smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C(=O)c1[nH]nc2ccccc21)[C@H]1COC[C@@H]1O ZINC000219941487 230397126 /nfs/dbraw/zinc/39/71/26/230397126.db2.gz AVHGSQFIWMUMGQ-QWRGUYRKSA-N 0 1 261.281 0.395 50 0 CCAAMN CC(C)(C)[C@H](O)CN1CCN(C(=O)c2c[nH]cn2)CC1 ZINC000095950203 185039214 /nfs/dbraw/zinc/03/92/14/185039214.db2.gz CJKVDWFCQUUFJA-GFCCVEGCSA-N 0 1 280.372 0.575 50 0 CCAAMN O=C(NC[C@@]1(O)CCSC1)c1[nH]nc2c1CCCC2 ZINC000082965975 178331186 /nfs/dbraw/zinc/33/11/86/178331186.db2.gz VTANUIRKVAQJCK-ZDUSSCGKSA-N 0 1 281.381 0.886 50 0 CCAAMN Cc1cc(C)n2c(nnc2C(=O)N2CCc3nc[nH]c3C2)n1 ZINC000095369879 349604051 /nfs/dbraw/zinc/60/40/51/349604051.db2.gz CAHOJYATGIXIQR-UHFFFAOYSA-N 0 1 297.322 0.663 50 0 CCAAMN CC(C)[NH+]1CCC(CC(=O)NCc2nn[n-]n2)CC1 ZINC000095383759 349606074 /nfs/dbraw/zinc/60/60/74/349606074.db2.gz NOKKGWCXNPIMIS-UHFFFAOYSA-N 0 1 266.349 0.326 50 0 CCAAMN C[C@@H](Nc1ncc(F)c(N(C)C)n1)c1nn[nH]n1 ZINC000095384493 349606416 /nfs/dbraw/zinc/60/64/16/349606416.db2.gz YEQIZFVFJQAUCA-RXMQYKEDSA-N 0 1 252.257 0.368 50 0 CCAAMN O=S(=O)(NC1CC1)[C@H]1CCN(CCc2ccncc2)C1 ZINC000095433936 349611237 /nfs/dbraw/zinc/61/12/37/349611237.db2.gz VQRGBOOKXSICSP-AWEZNQCLSA-N 0 1 295.408 0.780 50 0 CCAAMN O=S(=O)(NC1CC1)[C@@H]1CCN(CCc2ccncc2)C1 ZINC000095433937 349611272 /nfs/dbraw/zinc/61/12/72/349611272.db2.gz VQRGBOOKXSICSP-CQSZACIVSA-N 0 1 295.408 0.780 50 0 CCAAMN O=C(Nc1nc(C2CC2)n[nH]1)c1ccc2nnnn2c1 ZINC000095472333 349613469 /nfs/dbraw/zinc/61/34/69/349613469.db2.gz IRRSISZFMGQTEG-UHFFFAOYSA-N 0 1 270.256 0.372 50 0 CCAAMN O=C(Nc1n[nH]c(C2CC2)n1)c1ccc2nnnn2c1 ZINC000095472333 349613473 /nfs/dbraw/zinc/61/34/73/349613473.db2.gz IRRSISZFMGQTEG-UHFFFAOYSA-N 0 1 270.256 0.372 50 0 CCAAMN CCc1nc(C)c(C(=O)NCc2nn[nH]n2)s1 ZINC000097179306 349632042 /nfs/dbraw/zinc/63/20/42/349632042.db2.gz RLKKXZGJKSVGDE-UHFFFAOYSA-N 0 1 252.303 0.457 50 0 CCAAMN CN(C(=O)c1nn(C)cc1Cl)[C@@H]1CCN(C)C1 ZINC000097323863 349637990 /nfs/dbraw/zinc/63/79/90/349637990.db2.gz NLQHHBNEXUHTGC-MRVPVSSYSA-N 0 1 256.737 0.850 50 0 CCAAMN CN(C)CCCNc1c(=O)c(=O)c1NCc1ccccn1 ZINC000101680320 349668703 /nfs/dbraw/zinc/66/87/03/349668703.db2.gz IUKREKOVWRDREY-UHFFFAOYSA-N 0 1 288.351 0.653 50 0 CCAAMN O=C1C[C@@H]([C@@H]2CCCC=C2N2CCOCC2)C(=O)N1 ZINC000101130417 349661571 /nfs/dbraw/zinc/66/15/71/349661571.db2.gz IELXDOREBXQRSK-QWRGUYRKSA-N 0 1 264.325 0.665 50 0 CCAAMN CN(C)CCNc1c(=O)c(=O)c1NCc1ccccc1 ZINC000101664825 349667215 /nfs/dbraw/zinc/66/72/15/349667215.db2.gz CDVOVPFUPDVJBL-UHFFFAOYSA-N 0 1 273.336 0.868 50 0 CCAAMN CC(=O)NCc1ccc(C(=O)N2CCNC[C@@H]2C)cc1 ZINC000126455086 187240825 /nfs/dbraw/zinc/24/08/25/187240825.db2.gz WFXGGKIWXKKCPW-NSHDSACASA-N 0 1 275.352 0.757 50 0 CCAAMN NC(=O)C[C@@H]1CCCN(C(=O)[C@H](N)c2ccccc2)C1 ZINC000119568903 349941407 /nfs/dbraw/zinc/94/14/07/349941407.db2.gz PIYKKCFRGKMKBD-SMDDNHRTSA-N 0 1 275.352 0.800 50 0 CCAAMN CCCOC(=O)[C@H](C)Nc1n[nH]c(=S)[nH]c1=O ZINC000001748842 347962376 /nfs/dbraw/zinc/96/23/76/347962376.db2.gz ILVKJTDPVJACNN-YFKPBYRVSA-N 0 1 258.303 0.993 50 0 CCAAMN COCC1=C(C(=O)OC)[C@H](c2ccco2)n2ncnc2N1 ZINC000018068836 348056526 /nfs/dbraw/zinc/05/65/26/348056526.db2.gz JEYKYUASOQYJSV-NSHDSACASA-N 0 1 290.279 0.960 50 0 CCAAMN CN(CCCOc1ccccc1)CC(=O)NC(N)=O ZINC000029852375 348116175 /nfs/dbraw/zinc/11/61/75/348116175.db2.gz VFFVADTTYGXVKM-UHFFFAOYSA-N 0 1 265.313 0.582 50 0 CCAAMN CS(=O)(=O)NCCCNC(=O)c1n[nH]c2ccccc21 ZINC000031219052 348123819 /nfs/dbraw/zinc/12/38/19/348123819.db2.gz UEPOAZSVVNMZGO-UHFFFAOYSA-N 0 1 296.352 0.232 50 0 CCAAMN C[C@@H]1CCCN(C(=O)CN2CCC(C(N)=O)CC2)C1 ZINC000032758176 348138431 /nfs/dbraw/zinc/13/84/31/348138431.db2.gz IVTTVSUVBAMREX-LLVKDONJSA-N 0 1 267.373 0.442 50 0 CCAAMN CCCN1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000032850946 348140579 /nfs/dbraw/zinc/14/05/79/348140579.db2.gz JQVFPGWFKYQICT-NSHDSACASA-N 0 1 293.419 0.608 50 0 CCAAMN O=C(CNCCO)Nc1ccc(Br)cc1 ZINC000035101803 348155746 /nfs/dbraw/zinc/15/57/46/348155746.db2.gz CMLVSMYXHJMJJY-UHFFFAOYSA-N 0 1 273.130 0.970 50 0 CCAAMN CC(C)[C@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)N(C)C ZINC000042031095 348265195 /nfs/dbraw/zinc/26/51/95/348265195.db2.gz JLNDXZFCJTUFQK-MNOVXSKESA-N 0 1 276.402 0.124 50 0 CCAAMN O=C(NCC1CCOCC1)c1[nH]nc2c1CNCC2 ZINC000042784087 348294811 /nfs/dbraw/zinc/29/48/11/348294811.db2.gz YAQDQMBLQSMHAU-UHFFFAOYSA-N 0 1 264.329 0.212 50 0 CCAAMN CN1CCN(c2ccc(NC(=O)[C@H]3CCCO3)nc2)CC1 ZINC000053744140 348533166 /nfs/dbraw/zinc/53/31/66/348533166.db2.gz FEVFDTIHTUZHRV-CYBMUJFWSA-N 0 1 290.367 0.951 50 0 CCAAMN C[C@@H](NC(=O)CCN1CCCCO1)c1nnc[nH]1 ZINC000055271500 348574314 /nfs/dbraw/zinc/57/43/14/348574314.db2.gz BNQWOAGTBBLGLK-SECBINFHSA-N 0 1 253.306 0.399 50 0 CCAAMN C[C@@H](C(=O)[O-])n1c(C[NH+]2CCCCC2)n[nH]c1=O ZINC000065394830 348712965 /nfs/dbraw/zinc/71/29/65/348712965.db2.gz DSRZQTMYLVWBGH-QMMMGPOBSA-N 0 1 254.290 0.203 50 0 CCAAMN Cc1ccc(CC(=O)N2CCN(CC(C)(C)O)CC2)cn1 ZINC000069777387 348860479 /nfs/dbraw/zinc/86/04/79/348860479.db2.gz XICQFQNRPASXTK-UHFFFAOYSA-N 0 1 291.395 0.848 50 0 CCAAMN CC(C)(C)[C@@H](O)CN1CCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069771713 348860591 /nfs/dbraw/zinc/86/05/91/348860591.db2.gz HPZXEUFHBWKESC-STQMWFEESA-N 0 1 284.400 0.574 50 0 CCAAMN COCCN1CCN(CCCN2CCCC2=O)CC1 ZINC000069967348 348867936 /nfs/dbraw/zinc/86/79/36/348867936.db2.gz KKUOMXNXDUGKMA-UHFFFAOYSA-N 0 1 269.389 0.263 50 0 CCAAMN O=C(Nc1nn[nH]n1)C1=NO[C@@H](c2ccccc2)C1 ZINC000071796047 348910851 /nfs/dbraw/zinc/91/08/51/348910851.db2.gz RNGXRHSRWYUDDR-SECBINFHSA-N 0 1 258.241 0.656 50 0 CCAAMN CCn1cc(CN(C(=O)[C@H]2CNCCO2)C(C)C)cn1 ZINC000071763142 348911142 /nfs/dbraw/zinc/91/11/42/348911142.db2.gz AMFJETFDXFEDLT-CYBMUJFWSA-N 0 1 280.372 0.628 50 0 CCAAMN CCOCC1CCN(CC(=O)NC(=O)NC)CC1 ZINC000071904354 348913202 /nfs/dbraw/zinc/91/32/02/348913202.db2.gz HNCZCXOASWOFBU-UHFFFAOYSA-N 0 1 257.334 0.191 50 0 CCAAMN CCc1ocnc1C(=O)N1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000076045629 349065412 /nfs/dbraw/zinc/06/54/12/349065412.db2.gz OFWJMIMBGIAHOT-JTQLQIEISA-N 0 1 291.311 0.877 50 0 CCAAMN CCCOCC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 ZINC000078788481 349153115 /nfs/dbraw/zinc/15/31/15/349153115.db2.gz HYTKJNAHEGBYSE-STQMWFEESA-N 0 1 270.373 0.471 50 0 CCAAMN O=C([C@@H]1CCOC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000078788637 349153327 /nfs/dbraw/zinc/15/33/27/349153327.db2.gz QWIAKYYSCRGSEY-JHJVBQTASA-N 0 1 268.357 0.081 50 0 CCAAMN O=C(NCCc1nc2ccc(F)cc2[nH]1)[C@@H]1COCCO1 ZINC000080939816 349234626 /nfs/dbraw/zinc/23/46/26/349234626.db2.gz VOHOLASRWPIJHI-LBPRGKRZSA-N 0 1 293.298 0.776 50 0 CCAAMN CSCCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000083990601 349313339 /nfs/dbraw/zinc/31/33/39/349313339.db2.gz AAGDLRVHJFMHGR-VXGBXAGGSA-N 0 1 272.414 0.797 50 0 CCAAMN CC(C)N1C(=O)N[C@]2(CCN(CCn3cccn3)C2)C1=O ZINC000084597382 349323749 /nfs/dbraw/zinc/32/37/49/349323749.db2.gz LFJJPPZQLZDQOU-AWEZNQCLSA-N 0 1 291.355 0.288 50 0 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C[N@H+]1CCN(C(=O)c2cccc3c2OCC3)C[C@@H]1C(=O)[O-] ZINC000067855198 290032230 /nfs/dbraw/zinc/03/22/30/290032230.db2.gz DRZYDVYTYSAPBX-GFCCVEGCSA-N 0 1 290.319 0.462 50 0 CCAAMN Cc1nc(C)c(C(=O)N[C@H]2COC[C@@H]2N2CCCC2)o1 ZINC000534646587 328329861 /nfs/dbraw/zinc/32/98/61/328329861.db2.gz WJDKUEDRQXABBG-RYUDHWBXSA-N 0 1 279.340 0.884 50 0 CCAAMN CC[N@H+]1C[C@H](NC(=O)c2ccncc2C)[C@@H](OC)C1 ZINC000534656627 328340223 /nfs/dbraw/zinc/34/02/23/328340223.db2.gz GHRRXZSUJFOVMQ-STQMWFEESA-N 0 1 263.341 0.839 50 0 CCAAMN CCN1C[C@H](NC(=O)c2ccncc2C)[C@@H](OC)C1 ZINC000534656627 328340225 /nfs/dbraw/zinc/34/02/25/328340225.db2.gz GHRRXZSUJFOVMQ-STQMWFEESA-N 0 1 263.341 0.839 50 0 CCAAMN NCc1nnc(SC[C@H](O)CO)n1Cc1ccccc1 ZINC000534668500 328346415 /nfs/dbraw/zinc/34/64/15/328346415.db2.gz OTTCPIFFDODYRG-LLVKDONJSA-N 0 1 294.380 0.230 50 0 CCAAMN C[N@@H+](Cc1cnc(NCC(=O)[O-])nc1)[C@@H]1CCCC[C@@H]1O ZINC000534675382 328356159 /nfs/dbraw/zinc/35/61/59/328356159.db2.gz DIFLJWCSNUUJHA-NEPJUHHUSA-N 0 1 294.355 0.708 50 0 CCAAMN C[C@H]1CN(C(=O)c2cccnc2)CCN1CC(C)(C)O ZINC000170602683 533887725 /nfs/dbraw/zinc/88/77/25/533887725.db2.gz WOZVMHCYMFKPLG-LBPRGKRZSA-N 0 1 277.368 0.999 50 0 CCAAMN O=C(C[C@@H]1CCOC1)N1CCC(CN2CCOCC2)CC1 ZINC000364814273 527124836 /nfs/dbraw/zinc/12/48/36/527124836.db2.gz CFRFKXUKTMVCOM-HNNXBMFYSA-N 0 1 296.411 0.984 50 0 CCAAMN CN(CCCCN1CCOCC1)c1cncc(C(N)=O)n1 ZINC000670458031 545236415 /nfs/dbraw/zinc/23/64/15/545236415.db2.gz ZLXMMFASCKRHMV-UHFFFAOYSA-N 0 1 293.371 0.124 50 0 CCAAMN Cc1cc(F)c(C(=O)N2CCNC[C@H]2CO)cc1F ZINC000685943509 545870605 /nfs/dbraw/zinc/87/06/05/545870605.db2.gz SIBMIJSVDWLSPY-VIFPVBQESA-N 0 1 270.279 0.680 50 0 CCAAMN CC1=C(C(=O)NCc2n[nH]c3c2CCC3)OCCO1 ZINC000952982958 614952751 /nfs/dbraw/zinc/95/27/51/614952751.db2.gz SUJOZXMQSGCVRB-UHFFFAOYSA-N 0 1 263.297 0.793 50 0 CCAAMN COCC1(NC(=O)[C@@H]2CCCN(CC(N)=O)C2)CCCC1 ZINC000952987971 616787201 /nfs/dbraw/zinc/78/72/01/616787201.db2.gz PEABYCKCIYJSHT-GFCCVEGCSA-N 0 1 297.399 0.259 50 0 CCAAMN COC[C@H](O)CN(C)C(=O)c1ccc(-c2nnc[nH]2)cc1 ZINC000186006444 632361244 /nfs/dbraw/zinc/36/12/44/632361244.db2.gz WJSRNSOMPXKAKV-GFCCVEGCSA-N 0 1 290.323 0.551 50 0 CCAAMN O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1CNCCO1 ZINC000188131060 649342173 /nfs/dbraw/zinc/34/21/73/649342173.db2.gz NETILAGTTDVCMU-CQSZACIVSA-N 0 1 286.335 0.477 50 0 CCAAMN NC(=O)N1CCC[C@H](C(=O)N2CC(N3CCCCC3)C2)C1 ZINC000952968204 649613279 /nfs/dbraw/zinc/61/32/79/649613279.db2.gz KGLRXMPIOGWSRR-LBPRGKRZSA-N 0 1 294.399 0.474 50 0 CCAAMN C[C@@H](O)[C@H](N)C(=O)Nc1cccc(-n2cccn2)c1 ZINC000952975150 649613706 /nfs/dbraw/zinc/61/37/06/649613706.db2.gz WKRWHYLQPAUIOP-SKDRFNHKSA-N 0 1 260.297 0.519 50 0 CCAAMN CC(C)[N@H+]1CCC[C@@H](CNC(=O)NCc2nnn[n-]2)C1 ZINC000426619969 812927179 /nfs/dbraw/zinc/92/71/79/812927179.db2.gz DQYGPVAMAMSSOY-JTQLQIEISA-N 0 1 281.364 0.119 50 0 CCAAMN CC(C)[N@@H+]1CCC[C@@H](CNC(=O)NCc2nn[n-]n2)C1 ZINC000426619969 812927183 /nfs/dbraw/zinc/92/71/83/812927183.db2.gz DQYGPVAMAMSSOY-JTQLQIEISA-N 0 1 281.364 0.119 50 0 CCAAMN CC(C)[N@H+]1CCC[C@@H](CNC(=O)NCc2nn[n-]n2)C1 ZINC000426619969 812927184 /nfs/dbraw/zinc/92/71/84/812927184.db2.gz DQYGPVAMAMSSOY-JTQLQIEISA-N 0 1 281.364 0.119 50 0 CCAAMN O=C([O-])CC[NH+]1CCN(C(=O)c2n[nH]cc2Cl)CC1 ZINC000426690336 812982353 /nfs/dbraw/zinc/98/23/53/812982353.db2.gz RGRTXJXDPNBTRO-UHFFFAOYSA-N 0 1 286.719 0.296 50 0 CCAAMN COCC[N@@H+]1CCC[C@@H](CNC(=O)c2cncc([O-])c2)C1 ZINC000824413121 821630676 /nfs/dbraw/zinc/63/06/76/821630676.db2.gz CYJJNJVELBQIDN-LBPRGKRZSA-N 0 1 293.367 0.875 50 0 CCAAMN COCC[N@H+]1CCC[C@@H](CNC(=O)c2cncc([O-])c2)C1 ZINC000824413121 821630682 /nfs/dbraw/zinc/63/06/82/821630682.db2.gz CYJJNJVELBQIDN-LBPRGKRZSA-N 0 1 293.367 0.875 50 0 CCAAMN O=C(c1ccc(CN2CCCC2)o1)N1CC(O)C1 ZINC000828636856 821794794 /nfs/dbraw/zinc/79/47/94/821794794.db2.gz JLUNULDNVRQZOF-UHFFFAOYSA-N 0 1 250.298 0.692 50 0 CCAAMN Fc1cccc2[nH]c(=NCc3nn[nH]n3)sc21 ZINC000585135181 839618525 /nfs/dbraw/zinc/61/85/25/839618525.db2.gz IBITXWHZNHWNMA-UHFFFAOYSA-N 0 1 250.262 0.983 50 0 CCAAMN COCC[N@H+]1CC[C@@H](CN(C)S(=O)(=O)C(C)C)C1 ZINC000952873524 841579504 /nfs/dbraw/zinc/57/95/04/841579504.db2.gz YAOLJGXCCAFEOF-LBPRGKRZSA-N 0 1 278.418 0.625 50 0 CCAAMN C[C@H](CN1CCOCC1)N(C)Cc1cccnc1N ZINC000952882736 841588048 /nfs/dbraw/zinc/58/80/48/841588048.db2.gz KJWXTSGLCAIMDH-GFCCVEGCSA-N 0 1 264.373 0.816 50 0 CCAAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccoc1 ZINC000222731186 230398359 /nfs/dbraw/zinc/39/83/59/230398359.db2.gz AELUTUKCMHKTCG-WRWGMCAJSA-N 0 1 250.298 0.727 50 0 CCAAMN CCOCCN1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000095400893 349608237 /nfs/dbraw/zinc/60/82/37/349608237.db2.gz LTZQNXTZQPHFIP-SNVBAGLBSA-N 0 1 250.364 0.037 50 0 CCAAMN COc1cccc(CS(=O)(=O)c2cn[nH]n2)c1 ZINC000095412781 349609430 /nfs/dbraw/zinc/60/94/30/349609430.db2.gz QDUGRSVJKIGRMZ-UHFFFAOYSA-N 0 1 253.283 0.787 50 0 CCAAMN COc1ccccc1-c1cc(C(=O)NCc2nn[nH]n2)[nH]n1 ZINC000097217697 349634612 /nfs/dbraw/zinc/63/46/12/349634612.db2.gz OAYFZMHOBAEDON-UHFFFAOYSA-N 0 1 299.294 0.528 50 0 CCAAMN CN(Cc1nc2ccc(F)cc2[nH]1)C[C@H](O)CO ZINC000097468298 349641462 /nfs/dbraw/zinc/64/14/62/349641462.db2.gz SSFFAVWLOLEYNY-VIFPVBQESA-N 0 1 253.277 0.487 50 0 CCAAMN Cc1cc(C(=O)NC[C@H](C)c2nn[nH]n2)nn1C(C)(C)C ZINC000097377522 349639787 /nfs/dbraw/zinc/63/97/87/349639787.db2.gz NDIACZDLLNQIEO-QMMMGPOBSA-N 0 1 291.359 0.993 50 0 CCAAMN CC(C)Nc1ccnc(N2CCN(C)[C@@H](CCO)C2)n1 ZINC000106992034 349735793 /nfs/dbraw/zinc/73/57/93/349735793.db2.gz GCHRAAMIHLMJSS-LBPRGKRZSA-N 0 1 279.388 0.800 50 0 CCAAMN C[C@H](O)CN1CCN(c2ncnc3c2cnn3C)C[C@@H]1C ZINC000106839988 349733886 /nfs/dbraw/zinc/73/38/86/349733886.db2.gz LOTAZVQZFVQYSP-QWRGUYRKSA-N 0 1 290.371 0.255 50 0 CCAAMN COCCOC1CCN(CC(=O)N2CCCC2)CC1 ZINC000116994481 349879722 /nfs/dbraw/zinc/87/97/22/349879722.db2.gz VPMLIYMUZMPLJY-UHFFFAOYSA-N 0 1 270.373 0.736 50 0 CCAAMN CN1CCC[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000270958910 137069398 /nfs/dbraw/zinc/06/93/98/137069398.db2.gz NFSHZUJRJNEVAL-KGLIPLIRSA-N 0 1 262.353 0.800 50 0 CCAAMN Cc1cc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000000099494 347938927 /nfs/dbraw/zinc/93/89/27/347938927.db2.gz IKUMUPPMZRMFLD-UHFFFAOYSA-N 0 1 264.329 0.458 50 0 CCAAMN CCOC(=O)[C@H]1CCCN(C(=O)c2ccn[nH]2)C1 ZINC000036813794 348170907 /nfs/dbraw/zinc/17/09/07/348170907.db2.gz MVSXHXGGRVJYBT-VIFPVBQESA-N 0 1 251.286 0.825 50 0 CCAAMN O=S(=O)([N-][C@@H]1CCC[NH2+]C1)c1cc(F)ccc1F ZINC000036961744 348175788 /nfs/dbraw/zinc/17/57/88/348175788.db2.gz DSXQOJYABKGADF-SECBINFHSA-N 0 1 276.308 0.995 50 0 CCAAMN CC[C@H](C)[N@@H+](CCn1nc2ccccn2c1=O)CC(=O)[O-] ZINC000037599233 348191869 /nfs/dbraw/zinc/19/18/69/348191869.db2.gz OQZQVQHURYJZSG-NSHDSACASA-N 0 1 292.339 0.681 50 0 CCAAMN Cc1ncc(CN2CCN(C)[C@H](CCO)C2)cn1 ZINC000043058609 348304514 /nfs/dbraw/zinc/30/45/14/348304514.db2.gz SGQWUALYSQYEII-CYBMUJFWSA-N 0 1 250.346 0.283 50 0 CCAAMN CCOCCN1CCN(Cc2ccc(C(N)=O)cc2)CC1 ZINC000058593076 348629985 /nfs/dbraw/zinc/62/99/85/348629985.db2.gz NKICTUMVOCWDHV-UHFFFAOYSA-N 0 1 291.395 0.940 50 0 CCAAMN O=C1CNC(=O)N1Cc1nc(Cc2ccccc2)n[nH]1 ZINC000065454016 348717611 /nfs/dbraw/zinc/71/76/11/348717611.db2.gz SKGYYFZJJUSZHK-UHFFFAOYSA-N 0 1 271.280 0.447 50 0 CCAAMN O=C1CNC(=O)N1Cc1n[nH]c(Cc2ccccc2)n1 ZINC000065454016 348717615 /nfs/dbraw/zinc/71/76/15/348717615.db2.gz SKGYYFZJJUSZHK-UHFFFAOYSA-N 0 1 271.280 0.447 50 0 CCAAMN O=C(c1cnc[nH]1)N1CCC2(CC1)CCNC(=O)CC2 ZINC000067473257 348776165 /nfs/dbraw/zinc/77/61/65/348776165.db2.gz SRHUFJJZCQEALP-UHFFFAOYSA-N 0 1 276.340 0.932 50 0 CCAAMN CCN1CCO[C@H](CCNC(=O)c2cccnc2NC)C1 ZINC000067654891 348780178 /nfs/dbraw/zinc/78/01/78/348780178.db2.gz RTSPYQJTXHPLSI-GFCCVEGCSA-N 0 1 292.383 0.964 50 0 CCAAMN Cc1cc(N2CCO[C@@H](Cn3cccn3)C2)nc(N)n1 ZINC000069376567 348842707 /nfs/dbraw/zinc/84/27/07/348842707.db2.gz SKYKPXBJYGUVCQ-LLVKDONJSA-N 0 1 274.328 0.469 50 0 CCAAMN CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(N)=O ZINC000069601113 348854111 /nfs/dbraw/zinc/85/41/11/348854111.db2.gz ZYVHKTLLVRFTBF-WDEREUQCSA-N 0 1 253.346 0.337 50 0 CCAAMN CSCCC(=O)N1CCN(CC(C)(C)O)CC1 ZINC000069844319 348863388 /nfs/dbraw/zinc/86/33/88/348863388.db2.gz UBGQHPSRKTZTPS-UHFFFAOYSA-N 0 1 260.403 0.655 50 0 CCAAMN CS(=O)(=O)CCCN1CCC[C@H]1Cn1cccn1 ZINC000069947253 348867156 /nfs/dbraw/zinc/86/71/56/348867156.db2.gz XNUBAXRTXXEXKI-LBPRGKRZSA-N 0 1 271.386 0.782 50 0 CCAAMN Cc1cnn(C[C@H]2CCCN2CC(=O)N2CCC2)c1 ZINC000070040114 348870069 /nfs/dbraw/zinc/87/00/69/348870069.db2.gz PIRBZIZUQJCJLA-CYBMUJFWSA-N 0 1 262.357 0.888 50 0 CCAAMN Cc1cnn(C[C@@H]2CCCN2CC(=O)N2CCNC2=O)c1 ZINC000070040487 348870812 /nfs/dbraw/zinc/87/08/12/348870812.db2.gz SGZNYVJYMMTTNS-LBPRGKRZSA-N 0 1 291.355 0.208 50 0 CCAAMN CN1CCN(c2cnn(CC3CCC3)c(=O)c2)CC1 ZINC000072167455 348915782 /nfs/dbraw/zinc/91/57/82/348915782.db2.gz IFYTXGQPDSELSD-UHFFFAOYSA-N 0 1 262.357 0.795 50 0 CCAAMN CCC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NC ZINC000072268866 348917587 /nfs/dbraw/zinc/91/75/87/348917587.db2.gz VKOGSILDSSDYEH-NEPJUHHUSA-N 0 1 267.373 0.598 50 0 CCAAMN O=C(COCC1CC1)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000072269407 348917810 /nfs/dbraw/zinc/91/78/10/348917810.db2.gz DCKDNIOLDRPWGG-ZIAGYGMSSA-N 0 1 282.384 0.471 50 0 CCAAMN CCCc1nc([C@@H]2CN(CCn3cncn3)CCO2)n[nH]1 ZINC000076049603 349065436 /nfs/dbraw/zinc/06/54/36/349065436.db2.gz ZJCHVEKOCHCVFT-NSHDSACASA-N 0 1 291.359 0.422 50 0 CCAAMN CCCc1n[nH]c([C@@H]2CN(CCn3cncn3)CCO2)n1 ZINC000076049603 349065439 /nfs/dbraw/zinc/06/54/39/349065439.db2.gz ZJCHVEKOCHCVFT-NSHDSACASA-N 0 1 291.359 0.422 50 0 CCAAMN CCCOCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000078788484 349153132 /nfs/dbraw/zinc/15/31/32/349153132.db2.gz HYTKJNAHEGBYSE-CHWSQXEVSA-N 0 1 270.373 0.471 50 0 CCAAMN CC(C)c1nc([C@@H]2CN(C(=O)c3c[nH]cn3)CCO2)n[nH]1 ZINC000078889032 349157956 /nfs/dbraw/zinc/15/79/56/349157956.db2.gz CSCCFRJRLYUNIA-JTQLQIEISA-N 0 1 290.327 0.865 50 0 CCAAMN CC(C)c1n[nH]c([C@@H]2CN(C(=O)c3c[nH]cn3)CCO2)n1 ZINC000078889032 349157958 /nfs/dbraw/zinc/15/79/58/349157958.db2.gz CSCCFRJRLYUNIA-JTQLQIEISA-N 0 1 290.327 0.865 50 0 CCAAMN CCCc1nc([C@H]2CN(C(=O)C3=COCC3)CCO2)n[nH]1 ZINC000078890251 349158010 /nfs/dbraw/zinc/15/80/10/349158010.db2.gz JVRNSTWHCIOEAQ-LLVKDONJSA-N 0 1 292.339 0.961 50 0 CCAAMN CCCc1n[nH]c([C@H]2CN(C(=O)C3=COCC3)CCO2)n1 ZINC000078890251 349158015 /nfs/dbraw/zinc/15/80/15/349158015.db2.gz JVRNSTWHCIOEAQ-LLVKDONJSA-N 0 1 292.339 0.961 50 0 CCAAMN CCc1nc([C@@H]2CN(C(=O)[C@@H]3CCOC3)CCO2)n[nH]1 ZINC000089289714 349381174 /nfs/dbraw/zinc/38/11/74/349381174.db2.gz BOFIUVVJISQFJQ-ZJUUUORDSA-N 0 1 280.328 0.304 50 0 CCAAMN CCc1nc([C@@H]2CN(C(=O)c3cc(C)no3)CCO2)n[nH]1 ZINC000089289774 349381531 /nfs/dbraw/zinc/38/15/31/349381531.db2.gz ICJHVMXSWYPWEM-JTQLQIEISA-N 0 1 291.311 0.877 50 0 CCAAMN Cc1ccc2[nH]c(CNCCS(C)(=O)=O)cc(=O)c2c1 ZINC000091617013 180209025 /nfs/dbraw/zinc/20/90/25/180209025.db2.gz OCEPRVVNQVGPCD-UHFFFAOYSA-N 0 1 294.376 0.971 50 0 CCAAMN C[C@@H](C1CC1)n1nccc1NC(=O)[C@@H]1CNCCO1 ZINC000150718853 350481876 /nfs/dbraw/zinc/48/18/76/350481876.db2.gz YEWASZMPEDSQRB-ONGXEEELSA-N 0 1 264.329 0.781 50 0 CCAAMN CN1CC[C@H](Oc2nccnc2N2CCOCC2)C1 ZINC000169792550 350840456 /nfs/dbraw/zinc/84/04/56/350840456.db2.gz OKTKQCYZHKXRNF-NSHDSACASA-N 0 1 264.329 0.396 50 0 CCAAMN COCCn1cncc1CNC(=O)c1[nH]nc2c1CCC2 ZINC000215605551 351936754 /nfs/dbraw/zinc/93/67/54/351936754.db2.gz AQYIEWXRGPKNHE-UHFFFAOYSA-N 0 1 289.339 0.671 50 0 CCAAMN CCn1nccc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N(C)C ZINC000223557909 351987142 /nfs/dbraw/zinc/98/71/42/351987142.db2.gz GMJVJOZPDUXSRG-GWNIPJSYSA-N 0 1 278.356 0.350 50 0 CCAAMN Cc1ncc(S(=O)(=O)N[C@H](C)c2nnc[nH]2)s1 ZINC000226502969 352028399 /nfs/dbraw/zinc/02/83/99/352028399.db2.gz KHRDWVXXWYLEEL-RXMQYKEDSA-N 0 1 273.343 0.609 50 0 CCAAMN C[C@H](C(=O)N[C@@H]1CCN2CCCC[C@@H]12)S(C)(=O)=O ZINC000229445086 352091599 /nfs/dbraw/zinc/09/15/99/352091599.db2.gz MKNCEXREFDWOFL-MXWKQRLJSA-N 0 1 274.386 0.163 50 0 CCAAMN CCO[C@@H]1C[C@@H]1C(=O)N1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000229823185 352096684 /nfs/dbraw/zinc/09/66/84/352096684.db2.gz IHDUUZNRZYQEKO-HBNTYKKESA-N 0 1 280.328 0.438 50 0 CCAAMN CCc1nc(SCC(=O)N[C@@H](C)Cn2cncn2)n[nH]1 ZINC000244898861 352315523 /nfs/dbraw/zinc/31/55/23/352315523.db2.gz ZCYDUOWZVSCJNZ-QMMMGPOBSA-N 0 1 295.372 0.256 50 0 CCAAMN CCc1n[nH]c(SCC(=O)N[C@@H](C)Cn2cncn2)n1 ZINC000244898861 352315526 /nfs/dbraw/zinc/31/55/26/352315526.db2.gz ZCYDUOWZVSCJNZ-QMMMGPOBSA-N 0 1 295.372 0.256 50 0 CCAAMN NC(=O)c1ccc(OCCC[N@@H+]2CCC[C@@H]2C(N)=O)cc1 ZINC000244794772 352313580 /nfs/dbraw/zinc/31/35/80/352313580.db2.gz QTEWDCZLJAUTKG-CYBMUJFWSA-N 0 1 291.351 0.504 50 0 CCAAMN NC(=O)c1ccc(OCCCN2CCC[C@@H]2C(N)=O)cc1 ZINC000244794772 352313581 /nfs/dbraw/zinc/31/35/81/352313581.db2.gz QTEWDCZLJAUTKG-CYBMUJFWSA-N 0 1 291.351 0.504 50 0 CCAAMN Cc1nc(CC(=O)NCCc2nn[nH]n2)c(C)s1 ZINC000244874157 352314151 /nfs/dbraw/zinc/31/41/51/352314151.db2.gz WVNZTIMWFYGQRS-UHFFFAOYSA-N 0 1 266.330 0.174 50 0 CCAAMN COC(=O)[C@@H](C)N1CCC[C@@H](CN2CCOCC2)C1 ZINC000246699145 352379685 /nfs/dbraw/zinc/37/96/85/352379685.db2.gz YATUCQZUNIZKSB-OLZOCXBDSA-N 0 1 270.373 0.592 50 0 CCAAMN O=S(=O)(C[C@@H]1CCCCO1)N1CCN2CCC[C@H]2C1 ZINC000247502963 352418563 /nfs/dbraw/zinc/41/85/63/352418563.db2.gz OCBUOGQLULCQLH-STQMWFEESA-N 0 1 288.413 0.665 50 0 CCAAMN CC[C@@H]1CN([C@H](C)C(=O)NC(C)C)CCN1C[C@@H](C)O ZINC000252506811 352518368 /nfs/dbraw/zinc/51/83/68/352518368.db2.gz VPLQGDSXPWEKRT-MGPQQGTHSA-N 0 1 285.432 0.677 50 0 CCAAMN CNC(=O)C1CCN(Cc2cc(C)nc(N(C)C)n2)CC1 ZINC000252507554 352518449 /nfs/dbraw/zinc/51/84/49/352518449.db2.gz WOLJGGGCLURLST-UHFFFAOYSA-N 0 1 291.399 0.809 50 0 CCAAMN O=C(CN1C(=O)CCc2cc(O)ccc21)N1CCNCC1 ZINC000299803833 354055860 /nfs/dbraw/zinc/05/58/60/354055860.db2.gz GLDJXUHQZNODKE-UHFFFAOYSA-N 0 1 289.335 0.103 50 0 CCAAMN CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1n[nH]c(CC)c1C ZINC000584890700 359230402 /nfs/dbraw/zinc/23/04/02/359230402.db2.gz RGAGAOPYBCZSIF-RYUDHWBXSA-N 0 1 280.372 0.729 50 0 CCAAMN 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287.371 0.450 50 0 CCAAMN Cc1nnc(NC(=O)CNC(=O)c2ccsc2)[nH]1 ZINC000072294394 176363154 /nfs/dbraw/zinc/36/31/54/176363154.db2.gz SSTVMZXUTVZTFD-UHFFFAOYSA-N 0 1 265.298 0.543 50 0 CCAAMN Cc1n[nH]c(NC(=O)CNC(=O)c2ccsc2)n1 ZINC000072294394 176363155 /nfs/dbraw/zinc/36/31/55/176363155.db2.gz SSTVMZXUTVZTFD-UHFFFAOYSA-N 0 1 265.298 0.543 50 0 CCAAMN CN(C)CC(=O)N1CCC(Cn2cc(N)cn2)CC1 ZINC000072343514 176372157 /nfs/dbraw/zinc/37/21/57/176372157.db2.gz PXSBDUQGASSNNR-UHFFFAOYSA-N 0 1 265.361 0.266 50 0 CCAAMN CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)NCCC[NH+]1CCOCC1 ZINC000072404636 176397576 /nfs/dbraw/zinc/39/75/76/176397576.db2.gz SJEAULMJXGAFAC-QWRGUYRKSA-N 0 1 284.356 0.182 50 0 CCAAMN NCc1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)ccn1 ZINC000231793507 544860251 /nfs/dbraw/zinc/86/02/51/544860251.db2.gz GNSMQUYEAMHWGX-DGCLKSJQSA-N 0 1 263.341 0.821 50 0 CCAAMN C[C@@H](NCC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1 ZINC000024227210 260127422 /nfs/dbraw/zinc/12/74/22/260127422.db2.gz NWJMAMPADMRAKR-SNVBAGLBSA-N 0 1 295.770 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297.399 0.480 50 0 CCAAMN O=C([O-])[C@H]1[C@@H]2C[N@H+](CC(=O)NCc3cccs3)C[C@@H]21 ZINC000534574436 328309522 /nfs/dbraw/zinc/30/95/22/328309522.db2.gz PJDYXAFJIMYEHJ-IAZYJMLFSA-N 0 1 280.349 0.627 50 0 CCAAMN CO[C@H]1CN(C)C[C@@H]1NC(=O)CCCN1CCCCC1=O ZINC000534632422 328332143 /nfs/dbraw/zinc/33/21/43/328332143.db2.gz RHZSZAZZQOXYES-STQMWFEESA-N 0 1 297.399 0.224 50 0 CCAAMN CCN1C[C@H](NC(=O)c2ccc(N(C)C)nc2)[C@@H](OC)C1 ZINC000534634159 328332865 /nfs/dbraw/zinc/33/28/65/328332865.db2.gz BKSTZJFZJRWXAC-STQMWFEESA-N 0 1 292.383 0.597 50 0 CCAAMN CCN1CCN(CC(=O)N[C@@H](C)c2nc(C)c[nH]2)CC1 ZINC000534638582 328334819 /nfs/dbraw/zinc/33/48/19/328334819.db2.gz DYBAUZMOEDDLQR-LBPRGKRZSA-N 0 1 279.388 0.533 50 0 CCAAMN CO[C@H]1CN(C)C[C@@H]1NC(=O)c1cnc2ccnn2c1C ZINC000534663430 328351083 /nfs/dbraw/zinc/35/10/83/328351083.db2.gz BRCMEPOPFNJHLP-RYUDHWBXSA-N 0 1 289.339 0.097 50 0 CCAAMN CCOC(=O)CNC(=O)N1CCN(CC(C)C)CC1 ZINC000013328921 326839544 /nfs/dbraw/zinc/83/95/44/326839544.db2.gz 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279.340 0.364 50 0 CCAAMN O=C(NCCC[N@@H+]1CCC[C@H](O)C1)c1cncc([O-])c1 ZINC000584903278 359244553 /nfs/dbraw/zinc/24/45/53/359244553.db2.gz UPNOMIFYVFPJBJ-LBPRGKRZSA-N 0 1 279.340 0.364 50 0 CCAAMN CCc1nc(CN2CCN(c3cnccn3)CC2)n[nH]1 ZINC000181658495 189303786 /nfs/dbraw/zinc/30/37/86/189303786.db2.gz XUZFVANWAFFVOD-UHFFFAOYSA-N 0 1 273.344 0.479 50 0 CCAAMN COC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000014628840 284119693 /nfs/dbraw/zinc/11/96/93/284119693.db2.gz YCRKEXYTCFTDDC-NWDGAFQWSA-N 0 1 263.293 0.992 50 0 CCAAMN C[C@H](NC(=O)c1[nH]nc2c1CCC2)C(=O)N(C)C ZINC000276794715 193461797 /nfs/dbraw/zinc/46/17/97/193461797.db2.gz UURPYSXGXBADOT-ZETCQYMHSA-N 0 1 250.302 0.105 50 0 CCAAMN O=C([O-])[C@@]12C[N@@H+](CCO)C[C@@H]1c1ccccc1OC2 ZINC000095506388 304169278 /nfs/dbraw/zinc/16/92/78/304169278.db2.gz DPADFZIXVHGYQA-BXUZGUMPSA-N 0 1 263.293 0.542 50 0 CCAAMN COCCOC1CCN(C(=O)c2cnc[nH]2)CC1 ZINC000222353543 285084700 /nfs/dbraw/zinc/08/47/00/285084700.db2.gz DZWJPNJOFMLEPQ-UHFFFAOYSA-N 0 1 253.302 0.677 50 0 CCAAMN C[C@H]1CCCCN1C1CN(C(=O)c2cncc(=O)[nH]2)C1 ZINC000426599822 256858602 /nfs/dbraw/zinc/85/86/02/256858602.db2.gz XWSWOSPCFWKTBU-JTQLQIEISA-N 0 1 276.340 0.469 50 0 CCAAMN CN(C)[C@@H](CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1 ZINC000010332736 388768505 /nfs/dbraw/zinc/76/85/05/388768505.db2.gz LJQFVBBPKGYICG-ZDUSSCGKSA-N 0 1 293.342 0.823 50 0 CCAAMN CN1CCCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1 ZINC000032674242 388832991 /nfs/dbraw/zinc/83/29/91/388832991.db2.gz ONGIJYJEKBITBT-ZDUSSCGKSA-N 0 1 293.411 0.942 50 0 CCAAMN Cc1cc(NC(=O)CCN2CCCC[C@@H]2C(N)=O)no1 ZINC000048303880 388888592 /nfs/dbraw/zinc/88/85/92/388888592.db2.gz AFBXOADCWQPGMN-SNVBAGLBSA-N 0 1 280.328 0.651 50 0 CCAAMN C[N@@H+]1CCN(C(=O)c2cccc3c2OCC3)C[C@H]1C(=O)[O-] ZINC000067855200 388947142 /nfs/dbraw/zinc/94/71/42/388947142.db2.gz DRZYDVYTYSAPBX-LBPRGKRZSA-N 0 1 290.319 0.462 50 0 CCAAMN C[N@H+]1CCN(C(=O)c2cccc3c2OCC3)C[C@H]1C(=O)[O-] ZINC000067855200 388947147 /nfs/dbraw/zinc/94/71/47/388947147.db2.gz DRZYDVYTYSAPBX-LBPRGKRZSA-N 0 1 290.319 0.462 50 0 CCAAMN COC(=O)N1CCCC[C@H]1C(=O)N1CCc2nc[nH]c2C1 ZINC000096166616 389047038 /nfs/dbraw/zinc/04/70/38/389047038.db2.gz HSDSLTIQFBTMCX-LBPRGKRZSA-N 0 1 292.339 0.915 50 0 CCAAMN CN(CCN1CCCC1)S(=O)(=O)N1CCCC1 ZINC000355406428 389073655 /nfs/dbraw/zinc/07/36/55/389073655.db2.gz HFZFTJGYYZNQHQ-UHFFFAOYSA-N 0 1 261.391 0.355 50 0 CCAAMN O=C([O-])c1ccc(C[N@@H+]2CCC[C@@H](CO)C2)nc1 ZINC000094762236 389040184 /nfs/dbraw/zinc/04/01/84/389040184.db2.gz MHWQKCVKHUBHQZ-SNVBAGLBSA-N 0 1 250.298 0.984 50 0 CCAAMN CCc1cnc(N2CC[N@@H+](C)[C@@H](C(=O)[O-])C2)nc1 ZINC000216481927 389133768 /nfs/dbraw/zinc/13/37/68/389133768.db2.gz UFUYATLAKXQIAY-SNVBAGLBSA-N 0 1 250.302 0.244 50 0 CCAAMN O=C([O-])CC1(NC(=O)C[N@H+]2CCC[C@H](O)C2)CCCCC1 ZINC000426477383 389668443 /nfs/dbraw/zinc/66/84/43/389668443.db2.gz LRARIOICUDPSNH-LBPRGKRZSA-N 0 1 298.383 0.737 50 0 CCAAMN O=C([O-])CC1(NC(=O)C[N@@H+]2CCC[C@H](O)C2)CCCCC1 ZINC000426477383 389668447 /nfs/dbraw/zinc/66/84/47/389668447.db2.gz LRARIOICUDPSNH-LBPRGKRZSA-N 0 1 298.383 0.737 50 0 CCAAMN CNCc1nnc(S[C@H](C)C(=O)N(C)C)n1C ZINC000426501870 389669841 /nfs/dbraw/zinc/66/98/41/389669841.db2.gz OUJNAWDUSBCOBF-SSDOTTSWSA-N 0 1 257.363 0.103 50 0 CCAAMN CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cc(C(F)F)n[nH]1 ZINC000426596635 389674296 /nfs/dbraw/zinc/67/42/96/389674296.db2.gz QVUXBDXQFUQGAQ-UWVGGRQHSA-N 0 1 288.298 0.796 50 0 CCAAMN NC(=O)C1CCN(CC(=O)NCc2ccccc2)CC1 ZINC000004834119 170026637 /nfs/dbraw/zinc/02/66/37/170026637.db2.gz LIPZQUIQSXOOAC-UHFFFAOYSA-N 0 1 275.352 0.500 50 0 CCAAMN CC(C)CN1CCO[C@H](CNC(=O)NCc2cc[nH]n2)C1 ZINC000048331399 411655521 /nfs/dbraw/zinc/65/55/21/411655521.db2.gz FIYLDLSVJDJBPF-CYBMUJFWSA-N 0 1 295.387 0.566 50 0 CCAAMN CCCN(CCO)CC(=O)N[C@@H](C(=O)OC)[C@@H](C)CC ZINC000049856949 411677622 /nfs/dbraw/zinc/67/76/22/411677622.db2.gz NTBXNJVQSDTMML-WCQYABFASA-N 0 1 288.388 0.395 50 0 CCAAMN CCCN1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1 ZINC000020410736 171183169 /nfs/dbraw/zinc/18/31/69/171183169.db2.gz PBXAASGVOOQMMZ-UHFFFAOYSA-N 0 1 281.400 0.799 50 0 CCAAMN CCN(Cc1ccccc1)C(=O)[C@H](N)CCS(C)(=O)=O ZINC000020486508 171225881 /nfs/dbraw/zinc/22/58/81/171225881.db2.gz HWWPHSWCOZRJNL-CYBMUJFWSA-N 0 1 298.408 0.797 50 0 CCAAMN COC(=O)c1ccc(CN2CCN(CCO)CC2)cc1 ZINC000021985530 171345284 /nfs/dbraw/zinc/34/52/84/171345284.db2.gz IJRVVDLIBWNIQV-UHFFFAOYSA-N 0 1 278.352 0.583 50 0 CCAAMN C[C@@H](O)CN1CCN(C[C@H](O)COCc2ccco2)CC1 ZINC000071847292 176275809 /nfs/dbraw/zinc/27/58/09/176275809.db2.gz HKJSFHJOHDDRBS-KGLIPLIRSA-N 0 1 298.383 0.156 50 0 CCAAMN CCNc1cc2c(nn1)CCN(C(=O)[C@@H]1CCCN1C)C2 ZINC000071871672 176283844 /nfs/dbraw/zinc/28/38/44/176283844.db2.gz VFXJZUNJOLPVIG-ZDUSSCGKSA-N 0 1 289.383 0.887 50 0 CCAAMN O=C(NCc1csc(N2CCCC2)n1)[C@H]1CNCCO1 ZINC000072149651 176326329 /nfs/dbraw/zinc/32/63/29/176326329.db2.gz RGXZCQPWJBDRAE-LLVKDONJSA-N 0 1 296.396 0.348 50 0 CCAAMN CN(C)CCN(C)S(=O)(=O)C[C@@H]1CCCCO1 ZINC000072313047 176368170 /nfs/dbraw/zinc/36/81/70/176368170.db2.gz RTVFULOXZFKOHW-NSHDSACASA-N 0 1 264.391 0.379 50 0 CCAAMN CCCCS(=O)(=O)NC[C@H](C)N1CCN(C)CC1 ZINC000078049844 177318952 /nfs/dbraw/zinc/31/89/52/177318952.db2.gz NLINXUQFGYWQBW-LBPRGKRZSA-N 0 1 277.434 0.342 50 0 CCAAMN Cc1nc(C[C@@H]2COCCN2)n(-c2cccc(C)n2)n1 ZINC000091690541 544528206 /nfs/dbraw/zinc/52/82/06/544528206.db2.gz YAORAGOWLFTFEE-GFCCVEGCSA-N 0 1 273.340 0.810 50 0 CCAAMN Cc1[nH]nc(CCC(=O)NCCc2nc(N)n[nH]2)c1C ZINC000534641476 420411058 /nfs/dbraw/zinc/41/10/58/420411058.db2.gz GYGXUOZOJIGHMX-UHFFFAOYSA-N 0 1 277.332 0.018 50 0 CCAAMN CC(C)[C@H](C(=O)NCCC(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000299748607 280169721 /nfs/dbraw/zinc/16/97/21/280169721.db2.gz HQZMNIJYSIZXDC-NTZNESFSSA-N 0 1 286.372 0.711 50 0 CCAAMN CC(C)[C@H](C(=O)NCCC(=O)[O-])[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000299748607 280169723 /nfs/dbraw/zinc/16/97/23/280169723.db2.gz HQZMNIJYSIZXDC-NTZNESFSSA-N 0 1 286.372 0.711 50 0 CCAAMN Cc1c(C(=O)N2CCNCC2)sc2ncn(C)c(=O)c12 ZINC000031946130 280207885 /nfs/dbraw/zinc/20/78/85/280207885.db2.gz KQHVOBICOXGLOE-UHFFFAOYSA-N 0 1 292.364 0.349 50 0 CCAAMN CN1CCN(C[C@@H]2CCC[N@H+](CCC(=O)[O-])C2)CC1 ZINC000069521254 290045332 /nfs/dbraw/zinc/04/53/32/290045332.db2.gz OJEMNDBZTGZVOR-CYBMUJFWSA-N 0 1 269.389 0.421 50 0 CCAAMN CN1CCN(C[C@@H]2CCC[N@@H+](CCC(=O)[O-])C2)CC1 ZINC000069521254 290045336 /nfs/dbraw/zinc/04/53/36/290045336.db2.gz OJEMNDBZTGZVOR-CYBMUJFWSA-N 0 1 269.389 0.421 50 0 CCAAMN O=C(N[C@H]1COC[C@@H]1N1CCCCC1)c1ccc[nH]1 ZINC000534582544 328312328 /nfs/dbraw/zinc/31/23/28/328312328.db2.gz QQQKGTMFPDAJQD-STQMWFEESA-N 0 1 263.341 0.998 50 0 CCAAMN CCn1ncc(CN[C@H](C)CS(C)(=O)=O)c1C ZINC000534637119 328334455 /nfs/dbraw/zinc/33/44/55/328334455.db2.gz CMDKXAUIFUBALM-SECBINFHSA-N 0 1 259.375 0.734 50 0 CCAAMN O=C(N[C@H]1CCCN(Cc2cccnc2)C1)c1ncn[nH]1 ZINC000534640902 328335979 /nfs/dbraw/zinc/33/59/79/328335979.db2.gz IICOFQVMGMTBQG-LBPRGKRZSA-N 0 1 286.339 0.594 50 0 CCAAMN O=C(N[C@H]1CCCN(Cc2cccnc2)C1)c1nc[nH]n1 ZINC000534640902 328335981 /nfs/dbraw/zinc/33/59/81/328335981.db2.gz IICOFQVMGMTBQG-LBPRGKRZSA-N 0 1 286.339 0.594 50 0 CCAAMN CCO[C@@H]1C[C@H]1C(=O)N(C)C[C@@H](C)c1nn[nH]n1 ZINC000195567995 336056599 /nfs/dbraw/zinc/05/65/99/336056599.db2.gz VWFPXWCUYGXUSN-IWSPIJDZSA-N 0 1 253.306 0.187 50 0 CCAAMN CC(C)c1nc(CCNC(=O)[C@H](C)N(C)C)no1 ZINC000426667501 528273236 /nfs/dbraw/zinc/27/32/36/528273236.db2.gz ONGMRLACLDBNKM-VIFPVBQESA-N 0 1 254.334 0.802 50 0 CCAAMN CCN1CCN(CC(=O)NC(C)(C)CCC(=O)NC)CC1 ZINC000670448971 545235941 /nfs/dbraw/zinc/23/59/41/545235941.db2.gz UYFPQDGPEJRRCV-UHFFFAOYSA-N 0 1 298.431 0.045 50 0 CCAAMN CCN1CCCC[C@@H]1C(=O)NCc1nc(COC)no1 ZINC000670457645 545236358 /nfs/dbraw/zinc/23/63/58/545236358.db2.gz GQOCPLVCGGTQBP-SNVBAGLBSA-N 0 1 282.344 0.707 50 0 CCAAMN COCCCCN1CCN(c2cncc(C(N)=O)n2)CC1 ZINC000670468587 545237013 /nfs/dbraw/zinc/23/70/13/545237013.db2.gz USBLMCPJZGYPFA-UHFFFAOYSA-N 0 1 293.371 0.124 50 0 CCAAMN COC[C@@H](N)C(=O)N1CCN(c2ccc(C)cc2)C(=O)C1 ZINC000092107026 536659697 /nfs/dbraw/zinc/65/96/97/536659697.db2.gz MFELUABSRPOMLD-CYBMUJFWSA-N 0 1 291.351 0.144 50 0 CCAAMN CC[C@H](C)[C@@H](CN(C)C)NS(=O)(=O)c1ccnn1C ZINC000888095545 615683778 /nfs/dbraw/zinc/68/37/78/615683778.db2.gz NDSBDKKMIMBNOQ-WDEREUQCSA-N 0 1 288.417 0.675 50 0 CCAAMN N[C@@H](CO)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000888095981 631288139 /nfs/dbraw/zinc/28/81/39/631288139.db2.gz MVEGLMGXESATIH-LBPRGKRZSA-N 0 1 283.759 0.308 50 0 CCAAMN Cc1cccnc1CN(C)c1nc2c(c(=O)[n-]1)CC[NH2+]CC2 ZINC000063881569 637249200 /nfs/dbraw/zinc/24/92/00/637249200.db2.gz VQVULGRRTVNFTI-UHFFFAOYSA-N 0 1 299.378 0.798 50 0 CCAAMN CC(C)CN1CCNC(=O)[C@@H]1CC(=O)NCCOC(C)C ZINC000012442997 639612523 /nfs/dbraw/zinc/61/25/23/639612523.db2.gz QEMNRLQSIDELSB-ZDUSSCGKSA-N 0 1 299.415 0.374 50 0 CCAAMN C[C@H](CS(C)(=O)=O)N(C)CCCn1cccn1 ZINC000823647179 821526096 /nfs/dbraw/zinc/52/60/96/821526096.db2.gz GDYLVSWXUNOZNF-LLVKDONJSA-N 0 1 259.375 0.638 50 0 CCAAMN O=C([O-])[C@@H]1CN(C(=O)c2cn[nH]c2)CC[N@@H+](CC2CC2)C1 ZINC000219625091 839589367 /nfs/dbraw/zinc/58/93/67/839589367.db2.gz NBHHFSZMPGQCAZ-LBPRGKRZSA-N 0 1 292.339 0.278 50 0 CCAAMN CN1CCC[C@@H]1C(=O)NC1(CO)CCSCC1 ZINC000585121344 839609704 /nfs/dbraw/zinc/60/97/04/839609704.db2.gz MQMDKCMIIPOAFF-SNVBAGLBSA-N 0 1 258.387 0.455 50 0 CCAAMN CO[C@H](C)CS(=O)(=O)Nc1ccnc2cccnc21 ZINC000585128666 839614761 /nfs/dbraw/zinc/61/47/61/839614761.db2.gz JUGZETWLOIYISO-SECBINFHSA-N 0 1 281.337 0.828 50 0 CCAAMN CC(C)N1CCC[C@@H](N(C)CC(C)(CO)CO)C1=O ZINC000095975889 185050628 /nfs/dbraw/zinc/05/06/28/185050628.db2.gz JTSFHIZTAVUTAZ-GFCCVEGCSA-N 0 1 272.389 0.309 50 0 CCAAMN CCn1ccc(C(=O)N2CCc3nc[nH]c3C2)cc1=O ZINC000096141806 185106611 /nfs/dbraw/zinc/10/66/11/185106611.db2.gz JTNIYSIDBSTDMW-UHFFFAOYSA-N 0 1 272.308 0.790 50 0 CCAAMN Cc1nc2ncccn2c1C(=O)N1CCc2nc[nH]c2C1 ZINC000095359419 349602929 /nfs/dbraw/zinc/60/29/29/349602929.db2.gz OFFKDMZPRQPGMH-UHFFFAOYSA-N 0 1 282.307 0.959 50 0 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