smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCCOCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000823899369 607336903 /nfs/dbraw/zinc/33/69/03/607336903.db2.gz UQBOGQGLENWHIL-UHFFFAOYSA-N 0 0 288.311 0.903 20 50 CCGDRN N#CCSCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826382069 607340987 /nfs/dbraw/zinc/34/09/87/607340987.db2.gz NBLLGTORLGHTKY-UHFFFAOYSA-N 0 0 289.324 0.567 20 50 CCGDRN CCC[C@@H](O)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825247781 607561437 /nfs/dbraw/zinc/56/14/37/607561437.db2.gz HNBKUDPHPUTGTO-LLVKDONJSA-N 0 0 290.327 0.861 20 50 CCGDRN Cc1c(C(=O)NNc2cccc(-c3nn[nH]n3)c2)cnn1C ZINC000826235027 607718652 /nfs/dbraw/zinc/71/86/52/607718652.db2.gz ZZRYURGLIHAQEU-UHFFFAOYSA-N 0 0 298.310 0.666 20 50 CCGDRN O=C([O-])N[C@H]1CC[C@@H](C(=O)NNc2cc[nH+]cc2)C1 ZINC000834171717 605815512 /nfs/dbraw/zinc/81/55/12/605815512.db2.gz WEAKQLDIRFCAQP-SCZZXKLOSA-N 0 0 264.285 0.383 20 50 CCGDRN O=C([O-])N1CCC[C@H]1C(=O)NNc1cc[nH+]cc1 ZINC000834049435 605850962 /nfs/dbraw/zinc/85/09/62/605850962.db2.gz RFYFNGKCLGRVFZ-VIFPVBQESA-N 0 0 250.258 0.089 20 50 CCGDRN Cn1cccc1C(=O)NN=Cc1ccccc1-c1nn[nH]n1 ZINC000826363596 607885261 /nfs/dbraw/zinc/88/52/61/607885261.db2.gz UFSCEZTYEKUJKP-UHFFFAOYSA-N 0 0 295.306 0.969 20 50 CCGDRN Cn1cncc1C=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826365508 607888041 /nfs/dbraw/zinc/88/80/41/607888041.db2.gz QQAYHJSFCDKOJW-UHFFFAOYSA-N 0 0 296.294 0.364 20 50 CCGDRN CC[C@@H](C)[C@H](O)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825058822 608202617 /nfs/dbraw/zinc/20/26/17/608202617.db2.gz AGLNZBLVQCYUIP-KCJUWKMLSA-N 0 0 290.327 0.717 20 50 CCGDRN CCC(=O)NN=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000820837750 945565639 /nfs/dbraw/zinc/56/56/39/945565639.db2.gz MUNPQNPGNVHFRN-UHFFFAOYSA-N 0 0 262.248 0.866 20 50 CCGDRN CNC(=O)NN=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000821634109 945762895 /nfs/dbraw/zinc/76/28/95/945762895.db2.gz RVKUHVYMZVRFRN-UHFFFAOYSA-N 0 0 263.236 0.269 20 50 CCGDRN N#CC(=Cc1ccc(-c2nn[nH]n2)cc1F)C(N)=O ZINC000822796747 946187034 /nfs/dbraw/zinc/18/70/34/946187034.db2.gz XKNCEZLVNXEHNM-BAQGIRSFSA-N 0 0 258.216 0.398 20 50 CCGDRN C[C@H]1CC[N@H+](CC(=O)NNC(=O)C(C)(C)C)C[C@H]1C(=O)[O-] ZINC001603427686 973165761 /nfs/dbraw/zinc/16/57/61/973165761.db2.gz ZAQSUGCTWJBKJH-VHSXEESVSA-N 0 0 299.371 0.223 20 50 CCGDRN C[C@@H](CBr)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC001592213118 977271498 /nfs/dbraw/zinc/27/14/98/977271498.db2.gz VWBRICPHVXNPMY-IONNQARKSA-N 0 0 266.135 0.539 20 50 CCGDRN C[C@@](CO)([NH2+]CCCI)C(=O)[O-] ZINC001592749288 979303032 /nfs/dbraw/zinc/30/30/32/979303032.db2.gz KVRMHYJKKYLJJM-ZETCQYMHSA-N 0 0 287.097 0.237 20 50 CCGDRN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000826754064 601505103 /nfs/dbraw/zinc/50/51/03/601505103.db2.gz IHDMXKZRFFKFHQ-DCAQKATOSA-N 0 0 299.371 0.221 20 50 CCGDRN Cn1cccc1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826363261 607712481 /nfs/dbraw/zinc/71/24/81/607712481.db2.gz FAAMHNOMQNHTSK-UHFFFAOYSA-N 0 0 283.295 0.962 20 50 CCGDRN O=C(CN(C(=O)[O-])C1CC1)NNc1cc[nH+]cc1 ZINC000834001220 605814605 /nfs/dbraw/zinc/81/46/05/605814605.db2.gz HXFDCWQGWBXBBI-UHFFFAOYSA-N 0 0 250.258 0.089 20 50 CCGDRN O=C([O-])NC1CCC(C(=O)NNc2cc[nH+]cc2)CC1 ZINC000834170214 605815826 /nfs/dbraw/zinc/81/58/26/605815826.db2.gz NUQXECWVFYNBLC-UHFFFAOYSA-N 0 0 278.312 0.773 20 50 CCGDRN Cn1cnc(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1 ZINC000826364947 607995643 /nfs/dbraw/zinc/99/56/43/607995643.db2.gz TTYSZKAFSGJGEA-UHFFFAOYSA-N 0 0 284.283 0.357 20 50 CCGDRN Cn1ccc(NC(=O)NNc2cccc(-c3nn[nH]n3)c2)n1 ZINC000826363474 608809388 /nfs/dbraw/zinc/80/93/88/608809388.db2.gz NWXKGETZVPPFKN-UHFFFAOYSA-N 0 0 299.298 0.749 20 50 CCGDRN O=C(NN=Cc1ccccc1-c1nn[nH]n1)C(F)F ZINC000826444600 609451563 /nfs/dbraw/zinc/45/15/63/609451563.db2.gz MYSVYVYQSPCFAF-UHFFFAOYSA-N 0 0 266.211 0.582 20 50 CCGDRN CC(=NNC(=O)C(F)F)c1cccc(-c2nn[nH]n2)c1 ZINC000823948085 609452130 /nfs/dbraw/zinc/45/21/30/609452130.db2.gz CRAIOAAIJLLDDI-UHFFFAOYSA-N 0 0 280.238 0.972 20 50 CCGDRN CC=C(C)C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000095161286 944612606 /nfs/dbraw/zinc/61/26/06/944612606.db2.gz FBNCGFCOKQIXTG-BAQGIRSFSA-N 0 0 286.295 0.594 20 50 CCGDRN COc1ccc(C=NNC(C)=O)cc1-c1nn[nH]n1 ZINC000737081650 944952398 /nfs/dbraw/zinc/95/23/98/944952398.db2.gz QQSXSPGNZQRWCA-UHFFFAOYSA-N 0 0 260.257 0.345 20 50 CCGDRN CN(C)C(=O)NN=Cc1ccc(-c2nn[nH]n2)s1 ZINC000821578255 945722280 /nfs/dbraw/zinc/72/22/80/945722280.db2.gz VRPVWESBIDWBHB-UHFFFAOYSA-N 0 0 265.302 0.533 20 50 CCGDRN CNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)cs1 ZINC000821629745 945758010 /nfs/dbraw/zinc/75/80/10/945758010.db2.gz AGSICVQXGAURRM-KXFIGUGUSA-N 0 0 260.282 0.581 20 50 CCGDRN CNC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000821629929 945758261 /nfs/dbraw/zinc/75/82/61/945758261.db2.gz GTRDAWVJFSEGOH-RUDMXATFSA-N 0 0 272.243 0.659 20 50 CCGDRN O=C(Cc1cccc(-c2nn[nH]n2)c1)NNc1cccnn1 ZINC000823103890 946310235 /nfs/dbraw/zinc/31/02/35/946310235.db2.gz NWFPWTWXCWTMRX-UHFFFAOYSA-N 0 0 296.294 0.343 20 50 CCGDRN CCOC(=O)C(C#N)=CNC1CC[NH+](CC(=O)[O-])CC1 ZINC001590037313 950753697 /nfs/dbraw/zinc/75/36/97/950753697.db2.gz JLXNDKABTMJLPM-NTMALXAHSA-N 0 0 281.312 0.096 20 50 CCGDRN O=C([O-])c1ccc[nH]c1=NNC(=O)C[NH+]1CCCC1 ZINC001594692487 956758368 /nfs/dbraw/zinc/75/83/68/956758368.db2.gz SXHUXANPEZBPSK-UHFFFAOYSA-N 0 0 264.285 0.319 20 50 CCGDRN Cc1c[nH+]ccc1NNC(=O)C1(C(=O)[O-])CCSCC1 ZINC001594433606 959199880 /nfs/dbraw/zinc/19/98/80/959199880.db2.gz CRYRURHCTQVZJT-UHFFFAOYSA-N 0 0 295.364 0.853 20 50 CCGDRN C[C@H]1C[C@@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])CC[N@@H+]1C ZINC001605063544 972678094 /nfs/dbraw/zinc/67/80/94/972678094.db2.gz REVFDDILHDGKNS-UWVGGRQHSA-N 0 0 292.339 0.953 20 50 CCGDRN C[C@H](CBr)C[N@@H+]1C[C@H](O)C[C@H](C(=O)[O-])C1 ZINC001592211836 977263898 /nfs/dbraw/zinc/26/38/98/977263898.db2.gz NKDLJXBXXPHLJE-HRDYMLBCSA-N 0 0 280.162 0.785 20 50 CCGDRN CC(C)(C)C(=O)NNC(=O)C[NH2+]C1(CC(=O)[O-])CCC1 ZINC001589693712 987768935 /nfs/dbraw/zinc/76/89/35/987768935.db2.gz YIBKLRTXXPYGGE-UHFFFAOYSA-N 0 0 285.344 0.167 20 50 CCGDRN C[C@@H]1C[NH2+]C[C@H]1NC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001599872088 989365859 /nfs/dbraw/zinc/36/58/59/989365859.db2.gz XTGFSOXKHSWOIG-LDYMZIIASA-N 0 0 278.312 0.619 20 50 CCGDRN C[N@@H+]1CC[C@H](C(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC001598578878 993314217 /nfs/dbraw/zinc/31/42/17/993314217.db2.gz MRQCBGJNLQTFMT-JTQLQIEISA-N 0 0 263.297 0.780 20 50 CCGDRN C[C@@H]1CC[C@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)O1 ZINC000824899687 607346598 /nfs/dbraw/zinc/34/65/98/607346598.db2.gz MXPCHOHWAIDOLO-LDYMZIIASA-N 0 0 288.311 0.877 20 50 CCGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cnc[nH]1 ZINC000826447802 607347543 /nfs/dbraw/zinc/34/75/43/607347543.db2.gz WPQSHVOGHDIKHI-UHFFFAOYSA-N 0 0 270.256 0.347 20 50 CCGDRN O=C(C[C@@H]1CCOC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826404992 607355577 /nfs/dbraw/zinc/35/55/77/607355577.db2.gz SBJBFAPLXQYXAV-VIFPVBQESA-N 0 0 288.311 0.736 20 50 CCGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)C1(O)CCCC1 ZINC000826447719 607712761 /nfs/dbraw/zinc/71/27/61/607712761.db2.gz STBPWOSATZAEJU-UHFFFAOYSA-N 0 0 288.311 0.615 20 50 CCGDRN CC[C@@H](OC)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825154131 607720604 /nfs/dbraw/zinc/72/06/04/607720604.db2.gz LVWWHWGJOQAVDV-SNVBAGLBSA-N 0 0 276.300 0.735 20 50 CCGDRN CC(C)[C@H](NC(=O)[O-])C(=O)NNc1cc[nH+]cc1 ZINC000833469655 605814130 /nfs/dbraw/zinc/81/41/30/605814130.db2.gz XUUVEWIUOKRMPU-VIFPVBQESA-N 0 0 252.274 0.239 20 50 CCGDRN O=C([O-])N[C@H]1CCC[C@H]1C(=O)NNc1cc[nH+]cc1 ZINC000834170660 605851052 /nfs/dbraw/zinc/85/10/52/605851052.db2.gz AKTGSBWTKQEYOJ-ZJUUUORDSA-N 0 0 264.285 0.383 20 50 CCGDRN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1cc[nH]c1 ZINC000738137054 945239271 /nfs/dbraw/zinc/23/92/71/945239271.db2.gz QSFQCJJUEGGZND-UHFFFAOYSA-N 0 0 297.278 0.270 20 50 CCGDRN CCNC(=O)NN=Cc1ccc(OC)c(-c2nn[nH]n2)c1 ZINC000736576679 944847452 /nfs/dbraw/zinc/84/74/52/944847452.db2.gz ZAUJXIZNUVTYCX-UHFFFAOYSA-N 0 0 289.299 0.528 20 50 CCGDRN CC1(C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000820577332 945487607 /nfs/dbraw/zinc/48/76/07/945487607.db2.gz OOTVSUAAYQTNDQ-UHFFFAOYSA-N 0 0 286.295 0.428 20 50 CCGDRN C[C@H]1CC(=NNC(=O)c2cccc(-c3nn[nH]n3)c2)CN1C ZINC000820643170 945505755 /nfs/dbraw/zinc/50/57/55/945505755.db2.gz RFMAZPCKAKVHAT-VIFPVBQESA-N 0 0 299.338 0.677 20 50 CCGDRN CS(=O)(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)cs1 ZINC000821919403 945904048 /nfs/dbraw/zinc/90/40/48/945904048.db2.gz AJPWOFMHZOBLOF-FPYGCLRLSA-N 0 0 281.322 0.837 20 50 CCGDRN CC1(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)COC1 ZINC000824784338 946930838 /nfs/dbraw/zinc/93/08/38/946930838.db2.gz QTRGTMCTDQCFGO-UHFFFAOYSA-N 0 0 274.284 0.346 20 50 CCGDRN COCC1(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826152481 947482859 /nfs/dbraw/zinc/48/28/59/947482859.db2.gz ARQRMHFCNUHMSN-UHFFFAOYSA-N 0 0 288.311 0.736 20 50 CCGDRN COC(=O)CC[N@@H+](CC(=O)[O-])C[C@H](C)CBr ZINC001593841313 955367000 /nfs/dbraw/zinc/36/70/00/955367000.db2.gz UYCKQUVHBWRYCP-MRVPVSSYSA-N 0 0 296.161 0.967 20 50 CCGDRN C[C@@H](C[N@H+](C)CC(=O)NNC(=O)c1ccccc1)C(=O)[O-] ZINC000042706626 957426250 /nfs/dbraw/zinc/42/62/50/957426250.db2.gz WHQXWDQQQCXHSD-JTQLQIEISA-N 0 0 293.323 0.100 20 50 CCGDRN CCNC(=O)NN=C1CC[NH+](CCCC(=O)[O-])CC1 ZINC000737123921 978380889 /nfs/dbraw/zinc/38/08/89/978380889.db2.gz MKPDSFUCEJSHJW-UHFFFAOYSA-N 0 0 270.333 0.622 20 50 CCGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)C1CCOCC1 ZINC000826446573 607339495 /nfs/dbraw/zinc/33/94/95/607339495.db2.gz QODAEPYSZBLVNG-UHFFFAOYSA-N 0 0 288.311 0.736 20 50 CCGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1cn[nH]c1 ZINC000826447666 607342427 /nfs/dbraw/zinc/34/24/27/607342427.db2.gz QLXHLOXLPFNMJP-UHFFFAOYSA-N 0 0 270.256 0.347 20 50 CCGDRN CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1C ZINC000825476332 607671135 /nfs/dbraw/zinc/67/11/35/607671135.db2.gz GPSZMTSYKDYMMY-UHFFFAOYSA-N 0 0 289.299 0.139 20 50 CCGDRN C[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)n1cccn1 ZINC000824045579 607718516 /nfs/dbraw/zinc/71/85/16/607718516.db2.gz MQOBOWLSSALUJS-VIFPVBQESA-N 0 0 298.310 0.768 20 50 CCGDRN C[C@H]1C[C@@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000824899571 607722344 /nfs/dbraw/zinc/72/23/44/607722344.db2.gz LIFKOCAFNDZWOD-XVKPBYJWSA-N 0 0 258.285 0.966 20 50 CCGDRN N#Cc1ccc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC000826384241 607756282 /nfs/dbraw/zinc/75/62/82/607756282.db2.gz MRUKHLSJZPAHRN-UHFFFAOYSA-N 0 0 294.278 0.823 20 50 CCGDRN CC(C)[N@H+]1CC(=NNC(=O)NCC(=O)[O-])[C@@H](C)C1 ZINC000833622327 605591308 /nfs/dbraw/zinc/59/13/08/605591308.db2.gz HDEIEQGQIOXDFC-QMMMGPOBSA-N 0 0 256.306 0.086 20 50 CCGDRN O=C([O-])NCCCCC(=O)NNc1cc[nH+]cc1 ZINC000834233733 605932003 /nfs/dbraw/zinc/93/20/03/605932003.db2.gz DFXJBBXUDGPZRH-UHFFFAOYSA-N 0 0 252.274 0.385 20 50 CCGDRN O=C(NNc1cccnn1)c1cc(-c2nn[nH]n2)cs1 ZINC000823280620 606585952 /nfs/dbraw/zinc/58/59/52/606585952.db2.gz DQLBVYFEFHLZTA-UHFFFAOYSA-N 0 0 288.296 0.475 20 50 CCGDRN Cc1cc(C)[nH]c(=NNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)n1 ZINC000826265957 609423056 /nfs/dbraw/zinc/42/30/56/609423056.db2.gz VGUWLZUUSALHFB-UHFFFAOYSA-N 0 0 299.298 0.359 20 50 CCGDRN Cn1cc(-c2nn[nH]n2)cc1C(=O)NNC(=O)C(C)(C)C ZINC000095138780 944609786 /nfs/dbraw/zinc/60/97/86/944609786.db2.gz MBRWQPNLXNPLJZ-UHFFFAOYSA-N 0 0 291.315 0.012 20 50 CCGDRN O=C(NNC(=O)c1ccccc1)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000823277338 946401191 /nfs/dbraw/zinc/40/11/91/946401191.db2.gz KVMWXVQFIXUEQC-UHFFFAOYSA-N 0 0 297.278 0.270 20 50 CCGDRN CC(C)CC(=O)NNC(=O)[C@@H](C)[NH2+][C@H](C(=O)[O-])C(C)C ZINC001588843177 961838344 /nfs/dbraw/zinc/83/83/44/961838344.db2.gz CYODNDSKVMAXLF-KOLCDFICSA-N 0 0 287.360 0.267 20 50 CCGDRN C[N@@H+]1CC[C@H](C(=O)NN=c2[nH]cccc2C(=O)[O-])C1 ZINC001604202223 972658128 /nfs/dbraw/zinc/65/81/28/972658128.db2.gz ABMQKIYSQLLPSN-QMMMGPOBSA-N 0 0 264.285 0.175 20 50 CCGDRN C[C@@H]([NH3+])[C@H](C)NC(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001592952245 980045357 /nfs/dbraw/zinc/04/53/57/980045357.db2.gz SCUPNHPOUPEJSM-RQJHMYQMSA-N 0 0 284.291 0.886 20 50 CCGDRN 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0.982 20 50 CCGDRN CC[C@H](C)[C@H](O)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825058823 608202575 /nfs/dbraw/zinc/20/25/75/608202575.db2.gz AGLNZBLVQCYUIP-KWQFWETISA-N 0 0 290.327 0.717 20 50 CCGDRN N#CC(C#N)=CNNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737671042 945108552 /nfs/dbraw/zinc/10/85/52/945108552.db2.gz FMQPRIMBUWAYKD-UHFFFAOYSA-N 0 0 280.251 0.032 20 50 CCGDRN CC[C@H](C)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736320533 944800053 /nfs/dbraw/zinc/80/00/53/944800053.db2.gz VFXMLWMDBMAZGM-QMMMGPOBSA-N 0 0 288.311 0.674 20 50 CCGDRN O=C(NN=Cc1ccc(-c2nn[nH]n2)o1)c1cccnc1 ZINC000823273601 946386375 /nfs/dbraw/zinc/38/63/75/946386375.db2.gz RVAYEQCDYORVGO-UHFFFAOYSA-N 0 0 283.251 0.619 20 50 CCGDRN CC(C)[C@@H](C(=O)NN=c1[nH]cccc1C(=O)[O-])[NH+](C)C ZINC001602960714 971947369 /nfs/dbraw/zinc/94/73/69/971947369.db2.gz IOOLBRGUNWSGLA-JTQLQIEISA-N 0 0 280.328 0.809 20 50 CCGDRN CCC(=O)NNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000818126140 955386494 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603903039 /nfs/dbraw/zinc/90/30/39/603903039.db2.gz QLRSECXSGLCKGT-UHFFFAOYSA-N 0 0 260.338 0.977 20 50 CCGDRN CCC1(C(=O)NNc2cccc(-c3nn[nH]n3)c2)COC1 ZINC000825164874 607720418 /nfs/dbraw/zinc/72/04/18/607720418.db2.gz LLGITLVONPVBRH-UHFFFAOYSA-N 0 0 288.311 0.736 20 50 CCGDRN N#Cc1c[nH]c(C(=O)NNc2cccc(-c3nn[nH]n3)c2)c1 ZINC000826383574 607724556 /nfs/dbraw/zinc/72/45/56/607724556.db2.gz HJGCSOQRBUCOFF-UHFFFAOYSA-N 0 0 294.278 0.823 20 50 CCGDRN O=C(C[C@@H]1CCCO1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826405080 607731842 /nfs/dbraw/zinc/73/18/42/607731842.db2.gz VEDWOPRHYFQUBF-NSHDSACASA-N 0 0 288.311 0.879 20 50 CCGDRN CCC[C@@](C)(O)C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825234369 607732957 /nfs/dbraw/zinc/73/29/57/607732957.db2.gz ZDRYKQDJMVVGAF-CYBMUJFWSA-N 0 0 290.327 0.861 20 50 CCGDRN O=C(Cc1cccc(-c2nn[nH]n2)c1)NNc1ccccn1 ZINC000826423655 609263584 /nfs/dbraw/zinc/26/35/84/609263584.db2.gz ZUDNTGITHUGALD-UHFFFAOYSA-N 0 0 295.306 0.948 20 50 CCGDRN CC(=O)NN=Cc1c[nH]c2ccc(-c3nn[nH]n3)cc12 ZINC000819810195 945293864 /nfs/dbraw/zinc/29/38/64/945293864.db2.gz BBOHFBXMBXAFAJ-UHFFFAOYSA-N 0 0 269.268 0.818 20 50 CCGDRN CNC(=O)NN=C1CCCc2cc(-c3nn[nH]n3)ccc21 ZINC000821634154 945763791 /nfs/dbraw/zinc/76/37/91/945763791.db2.gz UKJXDLFGILQRCQ-UHFFFAOYSA-N 0 0 285.311 0.836 20 50 CCGDRN COC(=O)NN=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000821664797 945786344 /nfs/dbraw/zinc/78/63/44/945786344.db2.gz JSUKSOVKUDJZRK-UHFFFAOYSA-N 0 0 264.220 0.696 20 50 CCGDRN CS(=O)(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)s1 ZINC000821920605 945904461 /nfs/dbraw/zinc/90/44/61/945904461.db2.gz VFHRVMASQLRSBG-DAXSKMNVSA-N 0 0 281.322 0.837 20 50 CCGDRN O=C(C=CC1CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822924074 946219919 /nfs/dbraw/zinc/21/99/19/946219919.db2.gz WOTKFRCYXUJCGG-BAQGIRSFSA-N 0 0 298.306 0.594 20 50 CCGDRN Cc1cc(NNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)nc(C)n1 ZINC000826271293 947787666 /nfs/dbraw/zinc/78/76/66/947787666.db2.gz LTJIXLNTLWTFRD-UHFFFAOYSA-N 0 0 299.298 0.359 20 50 CCGDRN O=C([O-])CC[C@@H]1C[C@H](C(=O)NNc2cc[nH+]cc2)CO1 ZINC001595006153 951201313 /nfs/dbraw/zinc/20/13/13/951201313.db2.gz RCLMRLBSFWWLQL-GXSJLCMTSA-N 0 0 279.296 0.217 20 50 CCGDRN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC(=O)NNC(=O)C(C)(C)C ZINC001589305734 953738335 /nfs/dbraw/zinc/73/83/35/953738335.db2.gz QGNZICARLDOALK-ZJUUUORDSA-N 0 0 299.371 0.365 20 50 CCGDRN CCC(=O)NNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000818126143 955385318 /nfs/dbraw/zinc/38/53/18/955385318.db2.gz MQMYHNAETBBBLU-ZJUUUORDSA-N 0 0 285.344 0.119 20 50 CCGDRN C[C@H](CBr)C[N@@H+]1CCC[C@@H](O)[C@@H]1C(=O)[O-] ZINC001592213408 977272596 /nfs/dbraw/zinc/27/25/96/977272596.db2.gz XITSDTFQOFTSHP-IWSPIJDZSA-N 0 0 280.162 0.927 20 50 CCGDRN CCC(=O)NN=C1CC[NH+](CCCC(=O)[O-])CC1 ZINC000736846642 978361426 /nfs/dbraw/zinc/36/14/26/978361426.db2.gz IEVDQMUKRRHZDT-UHFFFAOYSA-N 0 0 255.318 0.829 20 50 CCGDRN C[C@](CO)([NH2+]CCCI)C(=O)[O-] ZINC001592749287 979303220 /nfs/dbraw/zinc/30/32/20/979303220.db2.gz 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CC(C)(CC(=O)[O-])[NH2+]CC(=O)NNC(=O)c1ccccc1 ZINC000833456192 605241717 /nfs/dbraw/zinc/24/17/17/605241717.db2.gz NJQQJSBDUSVAMV-UHFFFAOYSA-N 0 0 293.323 0.291 20 50 CCGDRN O=C([O-])N[C@@H]1CCC[C@@H]1C(=O)NNc1cc[nH+]cc1 ZINC000834170659 605851102 /nfs/dbraw/zinc/85/11/02/605851102.db2.gz AKTGSBWTKQEYOJ-VHSXEESVSA-N 0 0 264.285 0.383 20 50 CCGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)N[C@@H]1CCOC1 ZINC000826448371 607782907 /nfs/dbraw/zinc/78/29/07/607782907.db2.gz SKFLHPXSHIVAFH-SNVBAGLBSA-N 0 0 289.299 0.282 20 50 CCGDRN CCNC(=O)N(C)N=Cc1ccc(-c2nn[nH]n2)o1 ZINC000825471209 608753749 /nfs/dbraw/zinc/75/37/49/608753749.db2.gz POAKZHKTSVGISX-UHFFFAOYSA-N 0 0 263.261 0.455 20 50 CCGDRN CC(C)NC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)o1 ZINC000820131721 945358172 /nfs/dbraw/zinc/35/81/72/945358172.db2.gz DOQJVTAFSYXHCP-VMPITWQZSA-N 0 0 272.268 0.891 20 50 CCGDRN CC(C)NC(=O)NN=Cc1cc(-c2nn[nH]n2)cs1 ZINC000820136855 945360568 /nfs/dbraw/zinc/36/05/68/945360568.db2.gz CNGZVXLSOROJBY-UHFFFAOYSA-N 0 0 279.329 0.970 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KEVGEKBSZCALMD-NSHDSACASA-N 0 0 280.328 0.994 20 50 CCGDRN O=C(Cc1cccnc1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826423972 607344503 /nfs/dbraw/zinc/34/45/03/607344503.db2.gz PZWRAPSSMLBLNW-UHFFFAOYSA-N 0 0 295.306 0.948 20 50 CCGDRN CC(C)C[N@@H+]1CC[C@H](CNC(=O)NNC(=O)[O-])C1 ZINC000824256808 603780530 /nfs/dbraw/zinc/78/05/30/603780530.db2.gz HOFXYZISQDUEAF-SECBINFHSA-N 0 0 258.322 0.446 20 50 CCGDRN N#Cc1ccc(NNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)cc1 ZINC000826386059 607672301 /nfs/dbraw/zinc/67/23/01/607672301.db2.gz NCWQNCCQSTZLNK-UHFFFAOYSA-N 0 0 294.278 0.823 20 50 CCGDRN O=C([O-])N1CCC[C@@H]1C(=O)NNc1cc[nH+]cc1 ZINC000834049434 605814639 /nfs/dbraw/zinc/81/46/39/605814639.db2.gz RFYFNGKCLGRVFZ-SECBINFHSA-N 0 0 250.258 0.089 20 50 CCGDRN CS(=O)(=O)C(C#N)=Cc1ccccc1-c1nn[nH]n1 ZINC000826222008 607884300 /nfs/dbraw/zinc/88/43/00/607884300.db2.gz DSGWAAOZRXQQQE-RMKNXTFCSA-N 0 0 275.293 0.776 20 50 CCGDRN Cc1cc(C(=O)NNc2cccc(-c3nn[nH]n3)c2)ncn1 ZINC000826259723 607995721 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CCGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCCO1 ZINC000826446170 607909519 /nfs/dbraw/zinc/90/95/19/607909519.db2.gz CCNWPMGWQNGHCP-SNVBAGLBSA-N 0 0 274.284 0.489 20 50 CCGDRN CNC(=O)NN=C(C)c1ccc(-c2nn[nH]n2)s1 ZINC000826068319 608094997 /nfs/dbraw/zinc/09/49/97/608094997.db2.gz QWZVMPURCAYJPI-UHFFFAOYSA-N 0 0 265.302 0.581 20 50 CCGDRN CNC(=O)NN=C(C)c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000826067095 609160084 /nfs/dbraw/zinc/16/00/84/609160084.db2.gz AUAZIASHRTXNKQ-UHFFFAOYSA-N 0 0 277.263 0.659 20 50 CCGDRN O=C(Cc1ccc(-c2nn[nH]n2)cc1)NNc1ccccn1 ZINC000826422320 609263635 /nfs/dbraw/zinc/26/36/35/609263635.db2.gz USVDZNWCVFFKCA-UHFFFAOYSA-N 0 0 295.306 0.948 20 50 CCGDRN CC(C)(C)C(=O)NNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000819899557 945310246 /nfs/dbraw/zinc/31/02/46/945310246.db2.gz WWKWOKVNMIARLS-UHFFFAOYSA-N 0 0 277.288 0.002 20 50 CCGDRN C=CCCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735408463 944647862 /nfs/dbraw/zinc/64/78/62/944647862.db2.gz LSZPWDMMSRALAG-UHFFFAOYSA-N 0 0 286.295 0.594 20 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