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)C(=O)N1CC2(C1)OCC[C@H]2CCOCc1ccccn1 ZINC000306134548 231087360 /nfs/dbraw/zinc/08/73/60/231087360.db2.gz NRCAQRMPUISEJC-CQSZACIVSA-N 0 0 319.405 1.761 40 0 DDABRN OCCNc1nc(Nc2cccc(O)c2)cc(-c2cccnc2)n1 ZINC000329033870 231421995 /nfs/dbraw/zinc/42/19/95/231421995.db2.gz QWOQAVFEOWEYBJ-UHFFFAOYSA-N 0 0 323.356 1.236 40 0 DDABRN CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1 ZINC000225949656 201763866 /nfs/dbraw/zinc/76/38/66/201763866.db2.gz FLGMNSZMHGTFSL-LLVKDONJSA-N 0 0 304.799 1.457 40 0 DDABRN O=C(NC1CCOCC1)[C@@H]1CN(c2cccc(F)c2)CCO1 ZINC000072352794 191128509 /nfs/dbraw/zinc/12/85/09/191128509.db2.gz LZZWCPWEHPNEMB-HNNXBMFYSA-N 0 0 308.353 1.326 40 0 DDABRN NC(=O)CN1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1 ZINC000072355719 191131084 /nfs/dbraw/zinc/13/10/84/191131084.db2.gz GBVJQEVSGMVYOT-MRXNPFEDSA-N 0 0 314.364 1.829 40 0 DDABRN COc1cccc(N2CCO[C@H](C(=O)NC3(C)CCC3)C2)c1 ZINC000072356801 191130049 /nfs/dbraw/zinc/13/00/49/191130049.db2.gz TXNWQMHRINALEK-HNNXBMFYSA-N 0 0 304.390 1.959 40 0 DDABRN O=C(c1cnccn1)N1CCC(c2[nH]nc3ncccc32)CC1 ZINC000072368289 191138517 /nfs/dbraw/zinc/13/85/17/191138517.db2.gz OYHJJAXHICBXKH-UHFFFAOYSA-N 0 0 308.345 1.768 40 0 DDABRN Nc1nc2nc([C@@H]3CCN(C(=O)c4cnco4)C3)ccc2s1 ZINC000072368354 191138350 /nfs/dbraw/zinc/13/83/50/191138350.db2.gz SAILZPTUSCLBHR-MRVPVSSYSA-N 0 0 315.358 1.891 40 0 DDABRN C[C@]1(C(=O)N2CCOCC2)CN(Cc2cccs2)CCO1 ZINC000072379400 191140581 /nfs/dbraw/zinc/14/05/81/191140581.db2.gz LYVPCMCXVOUKRU-OAHLLOKOSA-N 0 0 310.419 1.198 40 0 DDABRN O=C(Cn1ccc(C(F)(F)F)n1)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000072384922 191143904 /nfs/dbraw/zinc/14/39/04/191143904.db2.gz QCESEYKZFVJYIQ-SECBINFHSA-N 0 0 313.283 1.641 40 0 DDABRN O=C(CCCN1CCCC1=O)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000072385753 191144369 /nfs/dbraw/zinc/14/43/69/191144369.db2.gz LRMJUQBBGHFTMO-ZDUSSCGKSA-N 0 0 304.394 1.518 40 0 DDABRN Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2ccc(N(C)C)cn2)C1 ZINC000072388058 191146132 /nfs/dbraw/zinc/14/61/32/191146132.db2.gz MVOOQJPVFYFHHO-OAHLLOKOSA-N 0 0 315.377 1.393 40 0 DDABRN S=C(NCCCc1ccccc1)NCCCN1CCOCC1 ZINC000016238362 352158201 /nfs/dbraw/zinc/15/82/01/352158201.db2.gz SHINRDINACABSG-UHFFFAOYSA-N 0 0 321.490 1.806 40 0 DDABRN CNC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000021316286 352173203 /nfs/dbraw/zinc/17/32/03/352173203.db2.gz NZJCKOVAHPAWSK-XYOKQWHBSA-N 0 0 300.318 1.848 40 0 DDABRN CC(C)COC(=O)N1C[C@@H](O)C[C@H]1C(=O)Nc1ccccc1F ZINC000010128422 352138352 /nfs/dbraw/zinc/13/83/52/352138352.db2.gz AGQQKDGMRTYZJY-FZMZJTMJSA-N 0 0 324.352 1.992 40 0 DDABRN Cc1nn(CC(=O)c2ccc(Br)cc2)c(=N)n1C ZINC000028304802 352229431 /nfs/dbraw/zinc/22/94/31/352229431.db2.gz AOOLHOWLOUQMMG-UHFFFAOYSA-N 0 0 309.167 1.655 40 0 DDABRN CCOc1ccc(-c2nnn(CC(=O)NC3CCCC3)n2)cc1 ZINC000000418533 180782458 /nfs/dbraw/zinc/78/24/58/180782458.db2.gz USRNJLJHERZDJW-UHFFFAOYSA-N 0 0 315.377 1.798 40 0 DDABRN O=C(N[C@@H]1C(=O)NN[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000001622778 180880288 /nfs/dbraw/zinc/88/02/88/180880288.db2.gz GDBBETJGUUPPOP-KGLIPLIRSA-N 0 0 315.760 1.814 40 0 DDABRN CCCOC(=O)c1cc2c(c(OC)n1)COC(=O)[C@]2(O)CC ZINC000114220697 353979381 /nfs/dbraw/zinc/97/93/81/353979381.db2.gz NDUQMXKGMAGJAZ-HNNXBMFYSA-N 0 0 309.318 1.311 40 0 DDABRN COc1ccc(CNC(=O)C(=O)NCCc2ccccn2)cc1 ZINC000114429694 353979918 /nfs/dbraw/zinc/97/99/18/353979918.db2.gz MLGYKBYOCHEVMK-UHFFFAOYSA-N 0 0 313.357 1.065 40 0 DDABRN O=C(NC1CCCC1)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCOCC1 ZINC000004169761 303740274 /nfs/dbraw/zinc/74/02/74/303740274.db2.gz ONHUITOWOIOJSB-CLWVCHIJSA-N 0 0 318.417 1.342 40 0 DDABRN Cc1ccc(C)c(COCCOCn2cc(C)c(=O)[nH]c2=O)c1 ZINC000004697964 181138664 /nfs/dbraw/zinc/13/86/64/181138664.db2.gz CIGMONOEEWVTCN-UHFFFAOYSA-N 0 0 318.373 1.653 40 0 DDABRN CCOC(=O)c1ccc(Nc2nc(N)nc(N)c2N=O)cc1 ZINC000004707206 181140583 /nfs/dbraw/zinc/14/05/83/181140583.db2.gz UKIQCHYTMCCITC-UHFFFAOYSA-N 0 0 302.294 1.959 40 0 DDABRN Nc1ccc(OCCCc2c(N)nc(N)nc2N)c(Cl)c1 ZINC000004771741 181150609 /nfs/dbraw/zinc/15/06/09/181150609.db2.gz MRBXDXGUPGPBKD-UHFFFAOYSA-N 0 0 308.773 1.470 40 0 DDABRN C[C@@H]1C[C@H]1C(=O)N1CC2(C1)C[C@H](Oc1cnccn1)CCO2 ZINC000575403846 354701090 /nfs/dbraw/zinc/70/10/90/354701090.db2.gz KVJMLJOLSFEDML-JHJVBQTASA-N 0 0 303.362 1.271 40 0 DDABRN O=C(c1cc[nH]n1)N1CC2(C1)C[C@H](Oc1ccccn1)CCO2 ZINC000575405046 354701201 /nfs/dbraw/zinc/70/12/01/354701201.db2.gz QWTFGWIWBRFGLP-GFCCVEGCSA-N 0 0 314.345 1.257 40 0 DDABRN O=C1CCCN1C[C@@H]1CCn2nccc2CN1Cc1cn[nH]c1 ZINC000585097151 354804967 /nfs/dbraw/zinc/80/49/67/354804967.db2.gz HXCMBJUGHJIZFA-AWEZNQCLSA-N 0 0 314.393 1.003 40 0 DDABRN CCOC[C@H]1CCn2nccc2CN1C(=O)c1c[nH]c(C)n1 ZINC000585098414 354805581 /nfs/dbraw/zinc/80/55/81/354805581.db2.gz XSBYEIGYVFFVGN-CYBMUJFWSA-N 0 0 303.366 1.366 40 0 DDABRN COCc1nnc2n1CCN(C(=O)Cc1ccccc1)[C@@H]2C ZINC000585098757 354805591 /nfs/dbraw/zinc/80/55/91/354805591.db2.gz ZHRQIYGFAIILNJ-GFCCVEGCSA-N 0 0 300.362 1.570 40 0 DDABRN CCCNC(=O)C1=NO[C@]2(C1)CCCN(c1ncccn1)C2 ZINC000585101301 354807065 /nfs/dbraw/zinc/80/70/65/354807065.db2.gz WVKFUYLCWIPQLJ-HNNXBMFYSA-N 0 0 303.366 1.118 40 0 DDABRN Cc1cc(CC[C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)ccn1 ZINC000585181342 354817645 /nfs/dbraw/zinc/81/76/45/354817645.db2.gz RFKQJZRGNJWMKK-CQSZACIVSA-N 0 0 320.418 1.899 40 0 DDABRN Cn1cncc1-c1cncc(C[C@@H]2CCN(c3ncccn3)C2)n1 ZINC000585261127 354817694 /nfs/dbraw/zinc/81/76/94/354817694.db2.gz DREGEDKRMFRWGK-ZDUSSCGKSA-N 0 0 321.388 1.736 40 0 DDABRN OC[C@]1(Cc2ccc(Cl)cc2)CN(c2ncccn2)CCO1 ZINC000585276572 354820375 /nfs/dbraw/zinc/82/03/75/354820375.db2.gz PXSGDPFYGRYNGP-INIZCTEOSA-N 0 0 319.792 1.940 40 0 DDABRN COC[C@@]1(CC(N)=O)CCCN1C(=O)c1cc(C2CC2)on1 ZINC000585277489 354821734 /nfs/dbraw/zinc/82/17/34/354821734.db2.gz MHYLPURWVAVOQN-HNNXBMFYSA-N 0 0 307.350 1.049 40 0 DDABRN CNC(=O)CC[C@@]1(O)CCCN(C(=O)/C=C/c2ccccc2)C1 ZINC000585277501 354821926 /nfs/dbraw/zinc/82/19/26/354821926.db2.gz MOPMGXKHTCAOIW-BLGFXRMMSA-N 0 0 316.401 1.580 40 0 DDABRN O=C(C[C@H]1CN(Cc2cccc(F)c2F)C[C@@H]1O)N1CCCC1 ZINC000585278830 354822631 /nfs/dbraw/zinc/82/26/31/354822631.db2.gz VWARCKZLFDWKDC-ZFWWWQNUSA-N 0 0 324.371 1.770 40 0 DDABRN COC[C@]1(CC(N)=O)CN(Cc2ccc(Cl)cc2)CCO1 ZINC000585279488 354822656 /nfs/dbraw/zinc/82/26/56/354822656.db2.gz ZTFVVSPHOSKNDW-HNNXBMFYSA-N 0 0 312.797 1.433 40 0 DDABRN COc1ccc(F)cc1CN(C)[C@@H]1COC[C@@H](OC)[C@H]1OC ZINC000585291163 354826505 /nfs/dbraw/zinc/82/65/05/354826505.db2.gz MEOGIPRJNQWBIB-BMFZPTHFSA-N 0 0 313.369 1.695 40 0 DDABRN CCOC(=O)CNCC1(NC(=O)OC(C)(C)C)CCCC1 ZINC000073633261 191333104 /nfs/dbraw/zinc/33/31/04/191333104.db2.gz OOKVOLIXEIQIGR-UHFFFAOYSA-N 0 0 300.399 1.977 40 0 DDABRN OCCNc1ncnc2c1nnn2Cc1ccccc1Cl ZINC000004966658 181180523 /nfs/dbraw/zinc/18/05/23/181180523.db2.gz VKTGPLPHPQNQNQ-UHFFFAOYSA-N 0 0 304.741 1.327 40 0 DDABRN Cc1ccccc1-n1nnc(C(=O)NC[C@@H]2CCCO2)c1N ZINC000004984938 181184344 /nfs/dbraw/zinc/18/43/44/181184344.db2.gz WDTWSFINRZEGNC-NSHDSACASA-N 0 0 301.350 1.067 40 0 DDABRN CC(=O)N1CCN2C(=O)N([C@@H](C)c3ccccc3)C(=O)[C@@H]2C1 ZINC000005415731 181240906 /nfs/dbraw/zinc/24/09/06/181240906.db2.gz WEMZZXZMQPHHSP-FZMZJTMJSA-N 0 0 301.346 1.243 40 0 biogenic,in-vitro DDABRN CCN(CC)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O ZINC000005794336 181284113 /nfs/dbraw/zinc/28/41/13/181284113.db2.gz JCEANNGVNFLYJG-UHFFFAOYSA-N 0 0 318.826 1.974 40 0 DDABRN C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccncc1 ZINC000006043832 181308121 /nfs/dbraw/zinc/30/81/21/181308121.db2.gz KCKVNENFXDMRLZ-GFCCVEGCSA-N 0 0 319.386 1.065 40 0 DDABRN NC1=NN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000006536035 181352017 /nfs/dbraw/zinc/35/20/17/181352017.db2.gz RQSXAPYGJOIXEN-UHFFFAOYSA-N 0 0 304.169 1.116 40 0 DDABRN Cc1sc(C(=O)NC2CCCC2)cc1S(=O)(=O)N(C)C ZINC000006679574 181369893 /nfs/dbraw/zinc/36/98/93/181369893.db2.gz IRZDVEBPFRBGQR-UHFFFAOYSA-N 0 0 316.448 1.979 40 0 DDABRN CCCNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O ZINC000006749897 181382302 /nfs/dbraw/zinc/38/23/02/181382302.db2.gz GHXNJPZPAKAUJL-UHFFFAOYSA-N 0 0 316.336 1.623 40 0 DDABRN COc1ccc(C[C@H]2CN(C(=O)c3ccnn3C)CCO2)cc1 ZINC000257263526 202995915 /nfs/dbraw/zinc/99/59/15/202995915.db2.gz LQIRGFUOXUAVHV-HNNXBMFYSA-N 0 0 315.373 1.512 40 0 DDABRN CC(=O)N1CC[C@@H]2[C@H](C1)CCCCN2C(=O)Cc1nonc1C ZINC000257252332 202983107 /nfs/dbraw/zinc/98/31/07/202983107.db2.gz JUJWTJXOTAALGK-DZGCQCFKSA-N 0 0 320.393 1.170 40 0 DDABRN CC(=O)N(C)[C@H]1CCOC2(CCN(c3ccnc(C)n3)CC2)C1 ZINC000257297697 203022149 /nfs/dbraw/zinc/02/21/49/203022149.db2.gz RINDGWPKMWIHQI-HNNXBMFYSA-N 0 0 318.421 1.781 40 0 DDABRN CNc1cc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)ccn1 ZINC000257301936 203025261 /nfs/dbraw/zinc/02/52/61/203025261.db2.gz SAQPLQKULUFREE-GFCCVEGCSA-N 0 0 321.406 1.383 40 0 DDABRN Cc1cncc([C@H]2CCCN(C(=O)c3cc(C)nc(=O)[nH]3)C2)n1 ZINC000257290775 203015978 /nfs/dbraw/zinc/01/59/78/203015978.db2.gz QEHIJCCHBCVENC-LBPRGKRZSA-N 0 0 313.361 1.609 40 0 DDABRN Cc1c[nH]c([C@@H]2COCCN2C(=O)COc2ccc(F)cc2)n1 ZINC000257293164 203019574 /nfs/dbraw/zinc/01/95/74/203019574.db2.gz QOKAIUDURIAJKS-AWEZNQCLSA-N 0 0 319.336 1.836 40 0 DDABRN CS(=O)(=O)N1CCC[C@H]1c1cncc(-c2cncs2)n1 ZINC000257333107 203056168 /nfs/dbraw/zinc/05/61/68/203056168.db2.gz YAEHWBIZPYURNF-NSHDSACASA-N 0 0 310.404 1.697 40 0 DDABRN Cc1cnn(CC(=O)N2CCC[C@H](c3ccnc(=O)[nH]3)C2)c1 ZINC000257333803 203056685 /nfs/dbraw/zinc/05/66/85/203056685.db2.gz YDCQNCYLBMPWBV-LBPRGKRZSA-N 0 0 301.350 1.093 40 0 DDABRN CC(=O)N1CCC(c2cnc(N3C[C@@H](C)OC3=O)cn2)CC1 ZINC000257311172 203036470 /nfs/dbraw/zinc/03/64/70/203036470.db2.gz UIHDSLWPHWEZJT-SNVBAGLBSA-N 0 0 304.350 1.548 40 0 DDABRN O=C(Cc1cccc(F)c1)N1CC[C@H](O)[C@@H](n2ccnc2)CC1 ZINC000257317155 203040859 /nfs/dbraw/zinc/04/08/59/203040859.db2.gz VIPFJCBRBBBOFA-HOTGVXAUSA-N 0 0 317.364 1.789 40 0 DDABRN CC(=O)NC1CCN(Cc2ccnc([C@H]3CCCO3)n2)CC1 ZINC000257318959 203043817 /nfs/dbraw/zinc/04/38/17/203043817.db2.gz VQBVLBMRUXZMPW-OAHLLOKOSA-N 0 0 304.394 1.429 40 0 DDABRN CNC(=O)c1c[nH]nc1C1(C)CCN(Cc2ncc[nH]2)CC1 ZINC000257320543 203045350 /nfs/dbraw/zinc/04/53/50/203045350.db2.gz VXHKSBPWAOHMRW-UHFFFAOYSA-N 0 0 302.382 1.046 40 0 DDABRN Cc1c[nH]nc1[C@@H]1CCCCN1C(=O)Cn1nc(C)ccc1=O ZINC000257322331 203047272 /nfs/dbraw/zinc/04/72/72/203047272.db2.gz WFNBLZLIMKENCA-ZDUSSCGKSA-N 0 0 315.377 1.337 40 0 DDABRN Cc1c[nH]c([C@@H]2CN(C(=O)c3cnc(C4CC4)nc3)CCO2)n1 ZINC000257327708 203050115 /nfs/dbraw/zinc/05/01/15/203050115.db2.gz XCJAPIKRRJPATC-ZDUSSCGKSA-N 0 0 313.361 1.599 40 0 DDABRN COCC(=O)N1CCC(c2cncc(-c3ccnn3C)n2)CC1 ZINC000257327293 203050542 /nfs/dbraw/zinc/05/05/42/203050542.db2.gz XAVREJVNJKJUAL-UHFFFAOYSA-N 0 0 315.377 1.230 40 0 DDABRN CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC ZINC000096029356 193491593 /nfs/dbraw/zinc/49/15/93/193491593.db2.gz QVFYELHUZMOHPV-GHMZBOCLSA-N 0 0 315.366 1.596 40 0 DDABRN CCN(CC)C(=O)c1nc2c(s1)CCN(C(=O)NC)CC2 ZINC000096147053 193552493 /nfs/dbraw/zinc/55/24/93/193552493.db2.gz YVSKKDLDOULAPT-UHFFFAOYSA-N 0 0 310.423 1.365 40 0 DDABRN CCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1 ZINC000096183795 193563349 /nfs/dbraw/zinc/56/33/49/193563349.db2.gz MGNRBKQTHFJFHR-LSDHHAIUSA-N 0 0 322.430 1.520 40 0 DDABRN CCO[C@H]1CO[C@]2(C1)CCCN(C(=O)Cc1ccccn1)C2 ZINC000096208811 193582702 /nfs/dbraw/zinc/58/27/02/193582702.db2.gz TXVXEBGIPYRJFU-WBVHZDCISA-N 0 0 304.390 1.811 40 0 DDABRN Cc1nnc(C[C@@H]2C[C@H]3CN(C(=O)Cc4ccco4)C[C@H]3O2)o1 ZINC000096216170 193585373 /nfs/dbraw/zinc/58/53/73/193585373.db2.gz BMGCVKGBWSUFMQ-FPMFFAJLSA-N 0 0 317.345 1.372 40 0 DDABRN Cc1ccc(C(=O)N2C[C@@H]3C[C@H](Cc4nc(C)no4)O[C@@H]3C2)o1 ZINC000096217621 193586973 /nfs/dbraw/zinc/58/69/73/193586973.db2.gz GOIUMRMHGPINOZ-OUCADQQQSA-N 0 0 317.345 1.752 40 0 DDABRN CCN1C(=O)CC[C@@]12CCCN(C(=O)c1ccnn1C)CC2 ZINC000096217670 193587074 /nfs/dbraw/zinc/58/70/74/193587074.db2.gz QAGIOEJQKDXJBK-MRXNPFEDSA-N 0 0 304.394 1.427 40 0 DDABRN 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ZINC000253382751 186302196 /nfs/dbraw/zinc/30/21/96/186302196.db2.gz JDJBELLPDGFBPP-CQSZACIVSA-N 0 0 310.419 1.107 40 0 DDABRN O=C(c1cscn1)N1CCC[C@@H](c2[nH]nc3nccnc32)C1 ZINC000072351206 191129621 /nfs/dbraw/zinc/12/96/21/191129621.db2.gz PJRLYDFHYNKISC-SECBINFHSA-N 0 0 314.374 1.829 40 0 DDABRN CC(=O)N1CCC[C@@H](c2cccc(C(=O)N3CCOCC3)n2)C1 ZINC000072358303 191130871 /nfs/dbraw/zinc/13/08/71/191130871.db2.gz UVMBXHJJNQSKOV-CQSZACIVSA-N 0 0 317.389 1.280 40 0 DDABRN Cc1nccc([C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)n1 ZINC000072355935 191130894 /nfs/dbraw/zinc/13/08/94/191130894.db2.gz NZPTVRDQSOMXCB-CYBMUJFWSA-N 0 0 318.402 1.748 40 0 DDABRN NC(=O)CN1CCC[C@H](c2cncc(Nc3ccccn3)n2)C1 ZINC000072360939 191131275 /nfs/dbraw/zinc/13/12/75/191131275.db2.gz VOCFLJNEMBHYRP-LBPRGKRZSA-N 0 0 312.377 1.280 40 0 DDABRN Cc1cc(C(F)(F)F)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000072366665 191137443 /nfs/dbraw/zinc/13/74/43/191137443.db2.gz BYORVZBWYPLIPL-VIFPVBQESA-N 0 0 323.340 1.943 40 0 DDABRN C[C@]1(c2n[nH]cc2C(N)=O)CCCN(C(=O)c2ccccn2)C1 ZINC000072388763 191148167 /nfs/dbraw/zinc/14/81/67/191148167.db2.gz JSEQWGIOJWHBAB-INIZCTEOSA-N 0 0 313.361 1.098 40 0 DDABRN CNc1ccc([C@H]2CN(C(=O)c3nccn3C)CCO2)nc1 ZINC000072388078 191146756 /nfs/dbraw/zinc/14/67/56/191146756.db2.gz BKVQJGWQWCOVJN-CYBMUJFWSA-N 0 0 301.350 1.071 40 0 DDABRN CCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(C)CC2)C1 ZINC000010302484 352138911 /nfs/dbraw/zinc/13/89/11/352138911.db2.gz LXYDFUGRDUSAAH-CYBMUJFWSA-N 0 0 302.440 1.307 40 0 DDABRN CCOC(=O)c1c(N)n([C@H](C)CO)c2nc3ccccc3nc12 ZINC000003313526 181003965 /nfs/dbraw/zinc/00/39/65/181003965.db2.gz NMTCDIHBEFKKEU-SECBINFHSA-N 0 0 314.345 1.897 40 0 DDABRN Fc1cnc(N2CCC[C@]3(C[C@@H](n4cnnc4)CO3)C2)nc1 ZINC000107228793 283033979 /nfs/dbraw/zinc/03/39/79/283033979.db2.gz NRGPTCNDLNBXTP-OCCSQVGLSA-N 0 0 304.329 1.208 40 0 DDABRN CSCC(=O)N1CC2(C1)C[C@H](Oc1cccnc1)CS2 ZINC000575405413 354702059 /nfs/dbraw/zinc/70/20/59/354702059.db2.gz ZAIINBLBMZJILC-LBPRGKRZSA-N 0 0 310.444 1.910 40 0 DDABRN CSCC(=O)N1CC2(C1)C[C@H](Oc1cncc(C)n1)CCO2 ZINC000575406067 354702081 /nfs/dbraw/zinc/70/20/81/354702081.db2.gz VCMJTPUBIUMNSR-GFCCVEGCSA-N 0 0 323.418 1.287 40 0 DDABRN CCOCCc1cnc2n1CCN(C(=O)c1cocn1)[C@@H]2C ZINC000585097698 354805751 /nfs/dbraw/zinc/80/57/51/354805751.db2.gz MUALSAPQNVYHOF-LLVKDONJSA-N 0 0 304.350 1.667 40 0 DDABRN CNC(=O)C[C@H]1Cn2cccc2CN(C(=O)c2ccccn2)C1 ZINC000585099244 354806985 /nfs/dbraw/zinc/80/69/85/354806985.db2.gz YKVZHKWRDMJDRK-ZDUSSCGKSA-N 0 0 312.373 1.291 40 0 DDABRN COC[C@]12CCCO[C@H]1CCN(C(=O)Cc1ccc(F)cn1)C2 ZINC000585108587 354808508 /nfs/dbraw/zinc/80/85/08/354808508.db2.gz WTDRCPNKHFOITL-DOTOQJQBSA-N 0 0 322.380 1.807 40 0 DDABRN Cn1cnc2c1[C@H](C(=O)N1CCC1)CN(Cc1cccnc1)C2 ZINC000585110791 354809278 /nfs/dbraw/zinc/80/92/78/354809278.db2.gz GQHMTXYYDNTABE-CQSZACIVSA-N 0 0 311.389 1.147 40 0 DDABRN CCOC(=O)[C@@H]1CN(C(=O)C2(F)CCC2)Cc2ncn(CC)c21 ZINC000585110606 354809488 /nfs/dbraw/zinc/80/94/88/354809488.db2.gz HMYQLKSVFZMOSA-LLVKDONJSA-N 0 0 323.368 1.784 40 0 DDABRN CS(=O)(=O)N1CCC[C@H](Cc2cncc(-c3ncc[nH]3)n2)C1 ZINC000585178888 354817812 /nfs/dbraw/zinc/81/78/12/354817812.db2.gz BAAOOOZZEXUGGT-LLVKDONJSA-N 0 0 321.406 1.081 40 0 DDABRN Cn1cnc(CN2CC[C@](O)(COc3cccc(F)c3)C2)c1 ZINC000585269407 354818549 /nfs/dbraw/zinc/81/85/49/354818549.db2.gz SHKMNTLFTBVSEM-MRXNPFEDSA-N 0 0 305.353 1.575 40 0 DDABRN CO[C@]1(COc2cccc(C)c2)CCN(C(=O)CNC(C)=O)C1 ZINC000585273131 354818578 /nfs/dbraw/zinc/81/85/78/354818578.db2.gz ASJXPINZQQBNPJ-QGZVFWFLSA-N 0 0 320.389 1.127 40 0 DDABRN OC[C@]1(Cc2ccccc2F)CN(c2ncccn2)CCO1 ZINC000585275769 354819400 /nfs/dbraw/zinc/81/94/00/354819400.db2.gz JIWIIWPSEUSTSN-INIZCTEOSA-N 0 0 303.337 1.426 40 0 DDABRN O=C(CN1CC[C@](O)(COc2ccc(F)cc2)C1)NC1CCC1 ZINC000585277897 354821362 /nfs/dbraw/zinc/82/13/62/354821362.db2.gz QRSZRFFIGXEAPL-QGZVFWFLSA-N 0 0 322.380 1.310 40 0 DDABRN O[C@@]1(COc2ccccc2)COCCN(c2ncccn2)C1 ZINC000585277328 354821565 /nfs/dbraw/zinc/82/15/65/354821565.db2.gz UPXVMSBKQPGFKR-MRXNPFEDSA-N 0 0 301.346 1.123 40 0 DDABRN O=C(Cn1cccn1)N1CC[C@H](Cc2ccccc2F)[C@@H](O)C1 ZINC000585279990 354822031 /nfs/dbraw/zinc/82/20/31/354822031.db2.gz VCLCBTSOLGQFOZ-ZBFHGGJFSA-N 0 0 317.364 1.474 40 0 DDABRN COC[C@@]1(CC(=O)NCc2ccccc2F)CCCN1C(C)=O ZINC000585281425 354823001 /nfs/dbraw/zinc/82/30/01/354823001.db2.gz XILSMHBWGRBYDH-KRWDZBQOSA-N 0 0 322.380 1.860 40 0 DDABRN CCc1ccccc1-n1nnc(C(=O)NC[C@@H]2CCCO2)c1N ZINC000004985071 181184137 /nfs/dbraw/zinc/18/41/37/181184137.db2.gz PUINSPMOPLRAPW-LBPRGKRZSA-N 0 0 315.377 1.321 40 0 DDABRN Cc1ccc(-n2nnc(C(=O)NC[C@H]3CCCO3)c2N)c(C)c1 ZINC000004984833 181184491 /nfs/dbraw/zinc/18/44/91/181184491.db2.gz ZFNOWMAUAIFZSI-GFCCVEGCSA-N 0 0 315.377 1.375 40 0 DDABRN CCOC(=O)C(C[C@H]1COc2ccccc2O1)C(=O)OCC ZINC000005650511 181268140 /nfs/dbraw/zinc/26/81/40/181268140.db2.gz BRPMRKYCHLIEMM-NSHDSACASA-N 0 0 308.330 1.959 40 0 DDABRN O=C(C1CCOCC1)N1C[C@@H]2C(=O)N(c3ccccc3)C[C@@H]2C1 ZINC000096053644 283763129 /nfs/dbraw/zinc/76/31/29/283763129.db2.gz PEEYCYLMPBNRHS-HOCLYGCPSA-N 0 0 314.385 1.534 40 0 DDABRN CC(C)NC(=O)[C@H]1CN(Cc2ccoc2)Cc2ncn(C)c21 ZINC000248008741 202711473 /nfs/dbraw/zinc/71/14/73/202711473.db2.gz CXDUXGWYMDDSBG-ZDUSSCGKSA-N 0 0 302.378 1.637 40 0 DDABRN Cc1nn(CC(=O)NC2CC2)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749899 181382705 /nfs/dbraw/zinc/38/27/05/181382705.db2.gz JGHQKJWPMUCMEB-UHFFFAOYSA-N 0 0 314.320 1.375 40 0 DDABRN CC(=O)N1CCC(c2nc(C)cc(N3C(=O)OC[C@H]3C)n2)CC1 ZINC000257232899 202967824 /nfs/dbraw/zinc/96/78/24/202967824.db2.gz GMXYPJZEFKALGZ-LLVKDONJSA-N 0 0 318.377 1.856 40 0 DDABRN CC(C)(C)c1cc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)[nH]n1 ZINC000257236277 202968963 /nfs/dbraw/zinc/96/89/63/202968963.db2.gz HBLGTTCVHWQJLY-BBRMVZONSA-N 0 0 307.394 1.463 40 0 DDABRN CN1C(=O)CO[C@@H]2CCN(C(=O)CCc3ccccc3F)C[C@@H]21 ZINC000257240532 202973899 /nfs/dbraw/zinc/97/38/99/202973899.db2.gz HTZHRTRHZARMRI-LSDHHAIUSA-N 0 0 320.364 1.216 40 0 DDABRN Cc1cc(C(=O)N2CCO[C@H](c3cc(=O)[nH]c(C)n3)C2)on1 ZINC000257273853 203000966 /nfs/dbraw/zinc/00/09/66/203000966.db2.gz NINAAIAWXVKQCU-LBPRGKRZSA-N 0 0 304.306 1.001 40 0 DDABRN c1cc2c(C[C@@H]3COCCN(c4ccncn4)C3)nccn2c1 ZINC000257275065 203003436 /nfs/dbraw/zinc/00/34/36/203003436.db2.gz NNTRNOXBQPMSGH-AWEZNQCLSA-N 0 0 309.373 1.820 40 0 DDABRN CNc1cc(C)nc([C@@H]2COCCN2Cc2c[nH]nc2C)n1 ZINC000257301383 203026599 /nfs/dbraw/zinc/02/65/99/203026599.db2.gz RYGWFKGQHDKLHO-ZDUSSCGKSA-N 0 0 302.382 1.432 40 0 DDABRN CC(=O)N[C@H]1CCN(Cc2ccc(Cl)c(F)c2)CC[C@@H]1O ZINC000257303920 203028572 /nfs/dbraw/zinc/02/85/72/203028572.db2.gz SJHWIENGQXGTIK-GJZGRUSLSA-N 0 0 314.788 1.941 40 0 DDABRN CC(=O)N1CCN(CC(=O)N2CCCC2)C[C@H]1c1ccccc1 ZINC000257307082 203031360 /nfs/dbraw/zinc/03/13/60/203031360.db2.gz SXDDJYGRZLVORP-KRWDZBQOSA-N 0 0 315.417 1.514 40 0 DDABRN CCc1nccn1CCC(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257310196 203034630 /nfs/dbraw/zinc/03/46/30/203034630.db2.gz UECAAXAFCWTUCR-CYBMUJFWSA-N 0 0 303.366 1.159 40 0 DDABRN Cc1ccnc([C@H]2CN(C(=O)CCc3cccnc3)CCO2)n1 ZINC000257287589 203013791 /nfs/dbraw/zinc/01/37/91/203013791.db2.gz PQPFKCJBFHWIQV-OAHLLOKOSA-N 0 0 312.373 1.713 40 0 DDABRN Cc1nccn1CC(=O)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257313589 203037844 /nfs/dbraw/zinc/03/78/44/203037844.db2.gz UTHFYCDGEGBKTO-ZDUSSCGKSA-N 0 0 315.377 1.192 40 0 DDABRN Cc1cc([C@H]2CN(CC(=O)N3CCCC3)CCO2)nc(C)n1 ZINC000257319055 203042084 /nfs/dbraw/zinc/04/20/84/203042084.db2.gz VQLYMRQFVREOAE-OAHLLOKOSA-N 0 0 304.394 1.089 40 0 DDABRN CC(=O)Nc1cc(C(=O)N2CCC[C@H]2c2ccncn2)ccn1 ZINC000257336049 203059073 /nfs/dbraw/zinc/05/90/73/203059073.db2.gz YMXYAWPJEJKLCZ-AWEZNQCLSA-N 0 0 311.345 1.807 40 0 DDABRN CC(C)S(=O)(=O)N1C[C@@H]2[C@H](Oc3cccnc3)CC[C@@H]2C1 ZINC000257338568 203060208 /nfs/dbraw/zinc/06/02/08/203060208.db2.gz YXZXITICDRTDED-VHDGCEQUSA-N 0 0 310.419 1.909 40 0 DDABRN Cc1cccnc1C(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O ZINC000257339751 203062535 /nfs/dbraw/zinc/06/25/35/203062535.db2.gz ZDAOOOPOAKTJNL-UMVBOHGHSA-N 0 0 300.362 1.471 40 0 DDABRN O=C(CCc1ccc(F)cc1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257342691 203064215 /nfs/dbraw/zinc/06/42/15/203064215.db2.gz ZPTGRDQPAMNNGE-RDJZCZTQSA-N 0 0 307.365 1.901 40 0 DDABRN O=C(c1cncs1)N1CCO[C@@H](CCc2cc(=O)[nH]cn2)C1 ZINC000257341691 203065322 /nfs/dbraw/zinc/06/53/22/203065322.db2.gz ZLKZDURRZKQILK-NSHDSACASA-N 0 0 320.374 1.113 40 0 DDABRN O=C(c1ccncc1)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1 ZINC000096055691 193507038 /nfs/dbraw/zinc/50/70/38/193507038.db2.gz WUIWJLAUKZMDDR-JKSUJKDBSA-N 0 0 322.368 1.492 40 0 DDABRN O=C(NCC1CC1)[C@@H]1CCC2(CCN(c3ncccn3)CC2)O1 ZINC000096061185 193514003 /nfs/dbraw/zinc/51/40/03/193514003.db2.gz AIHRWFJDJICBLR-AWEZNQCLSA-N 0 0 316.405 1.521 40 0 DDABRN C[C@@H]1c2ncc(CNC(=O)C3CC3)n2CCN1[C@@H]1CCOC1 ZINC000096070193 193519915 /nfs/dbraw/zinc/51/99/15/193519915.db2.gz WEEQZAMVNOSJQT-DGCLKSJQSA-N 0 0 304.394 1.075 40 0 DDABRN Cc1oncc1C(=O)N1C[C@@H]2C(=O)N(c3ccccc3)C[C@@H]2C1 ZINC000096080688 193527979 /nfs/dbraw/zinc/52/79/79/193527979.db2.gz SLUCMEOSRXDTIX-WFASDCNBSA-N 0 0 311.341 1.718 40 0 DDABRN Cn1cccc1C(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2CC1CC1 ZINC000096064681 193516314 /nfs/dbraw/zinc/51/63/14/193516314.db2.gz NJKBULWLDKODKM-KBPBESRZSA-N 0 0 301.390 1.641 40 0 DDABRN Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ocnc4C)C[C@H]3O2)n1 ZINC000096219736 193588329 /nfs/dbraw/zinc/58/83/29/193588329.db2.gz OTSWXCUZUJXJPT-SDDRHHMPSA-N 0 0 318.333 1.147 40 0 DDABRN O=C(CC1CC1)N1CC[C@@]2(C[C@@H]2C(=O)NCc2cccnc2)C1 ZINC000096227057 193590973 /nfs/dbraw/zinc/59/09/73/193590973.db2.gz JBTOTKXEEHVFKT-CRAIPNDOSA-N 0 0 313.401 1.737 40 0 DDABRN CCS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(Br)cc1 ZINC000096521916 193676177 /nfs/dbraw/zinc/67/61/77/193676177.db2.gz KEELRTVWHGKTKP-MNOVXSKESA-N 0 0 323.208 1.278 40 0 DDABRN CC(C)(C)n1nc([C@H](O)[C@H](O)CO)c2nc3ccccc3nc21 ZINC000016323335 182040134 /nfs/dbraw/zinc/04/01/34/182040134.db2.gz QWEQVUOCNHGLPM-BXUZGUMPSA-N 0 0 316.361 1.121 40 0 DDABRN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2O)cc1 ZINC000016321363 182040204 /nfs/dbraw/zinc/04/02/04/182040204.db2.gz QHDWIRMETNMGCB-KBPBESRZSA-N 0 0 312.391 1.227 40 0 DDABRN CCOC(=O)C[C@H](C(=O)OCC)c1nc2ccccc2[nH]c1=O ZINC000017060330 182074126 /nfs/dbraw/zinc/07/41/26/182074126.db2.gz RDYOCMZDJUDWJE-JTQLQIEISA-N 0 0 318.329 1.523 40 0 DDABRN COCCc1nnc(NC(=O)[C@H](C)n2cc(Cl)cn2)s1 ZINC000019080771 182104012 /nfs/dbraw/zinc/10/40/12/182104012.db2.gz WELQPZRXPNXFJD-ZETCQYMHSA-N 0 0 315.786 1.777 40 0 DDABRN O=C(C1CC1)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1 ZINC000019344982 182117430 /nfs/dbraw/zinc/11/74/30/182117430.db2.gz UZJKQJYOAXKWQY-LLVKDONJSA-N 0 0 303.391 1.803 40 0 DDABRN COc1ccc2c(c1)C[C@@H](C(=O)NCCc1cnccn1)CO2 ZINC000019562445 182130361 /nfs/dbraw/zinc/13/03/61/182130361.db2.gz PKDWYWKSSWLSEB-CYBMUJFWSA-N 0 0 313.357 1.395 40 0 DDABRN COc1ccc(CN2CCc3c(=O)[nH]c(C)nc3C2)cc1CO ZINC000019576585 182131067 /nfs/dbraw/zinc/13/10/67/182131067.db2.gz CYSFKQZYXCNEBL-UHFFFAOYSA-N 0 0 315.373 1.550 40 0 DDABRN CO[C@H](C(=O)N1CCc2nc(C)[nH]c(=O)c2C1)c1ccccc1 ZINC000019576517 182131584 /nfs/dbraw/zinc/13/15/84/182131584.db2.gz XOCOSMXTGCLIIM-HNNXBMFYSA-N 0 0 313.357 1.351 40 0 DDABRN COc1nn(CC(=O)NC2(C)CCC2)c(=O)c2ccccc21 ZINC000019461165 182124489 /nfs/dbraw/zinc/12/44/89/182124489.db2.gz SRBWUNFIAANBRO-UHFFFAOYSA-N 0 0 301.346 1.464 40 0 DDABRN C[C@H]1CCCC[C@H]1NC(=O)Cn1nc(-c2cccnc2)oc1=O ZINC000019496240 182125089 /nfs/dbraw/zinc/12/50/89/182125089.db2.gz YHJOQCYYKIYYDF-WCQYABFASA-N 0 0 316.361 1.593 40 0 DDABRN Cc1nccn1CCNC(=O)CCc1nc2ccccc2n1C ZINC000019717580 182137296 /nfs/dbraw/zinc/13/72/96/182137296.db2.gz QJIJUTCWBOWBFT-UHFFFAOYSA-N 0 0 311.389 1.827 40 0 DDABRN Cc1ccc(N(CC(=O)NC(C)(C)C)S(C)(=O)=O)cc1C ZINC000019946648 182168922 /nfs/dbraw/zinc/16/89/22/182168922.db2.gz BUNDAYBNTWSAOY-UHFFFAOYSA-N 0 0 312.435 1.984 40 0 DDABRN CC[C@H](C)NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1 ZINC000020245463 182199996 /nfs/dbraw/zinc/19/99/96/182199996.db2.gz FVKRVUVHZWKRJT-NSHDSACASA-N 0 0 313.423 1.458 40 0 DDABRN Cc1cccc(O[C@@H](C)C(=O)NCCCN2CCOCC2)c1C ZINC000020491376 182223867 /nfs/dbraw/zinc/22/38/67/182223867.db2.gz SBHXSSSPTVLBAN-INIZCTEOSA-N 0 0 320.433 1.909 40 0 DDABRN CN(C)CC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000022791890 182335189 /nfs/dbraw/zinc/33/51/89/182335189.db2.gz WLZUUFZEMRLOHE-LBPRGKRZSA-N 0 0 313.785 1.273 40 0 DDABRN O=C(Nc1ccc(Br)cc1F)C(=O)NC1CC1 ZINC000042645868 183293395 /nfs/dbraw/zinc/29/33/95/183293395.db2.gz CWGSGBPMVAHXSJ-UHFFFAOYSA-N 0 0 301.115 1.805 40 0 DDABRN CC[C@H](CN1CCOCC1)NC(=O)Cc1ccc2c(c1)CCC2 ZINC000043286433 183350399 /nfs/dbraw/zinc/35/03/99/183350399.db2.gz SCZUBDWOZANWEZ-GOSISDBHSA-N 0 0 316.445 1.945 40 0 DDABRN CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C/c2ccc(F)c(F)c2)s1 ZINC000105740156 194123060 /nfs/dbraw/zinc/12/30/60/194123060.db2.gz XBMDJWIPBCFWHW-FHGRNIPQSA-N 0 0 323.364 1.939 40 0 DDABRN O=C(C[C@@H]1CCCO1)Nc1cnn(CC(=O)NC2CCCC2)c1 ZINC000061563524 184174607 /nfs/dbraw/zinc/17/46/07/184174607.db2.gz IZYBMWJMDLVULR-AWEZNQCLSA-N 0 0 320.393 1.450 40 0 DDABRN CCCNC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000113957464 194623259 /nfs/dbraw/zinc/62/32/59/194623259.db2.gz KJNONYDRWJNDJJ-VIFPVBQESA-N 0 0 320.361 1.646 40 0 DDABRN Cc1ccc(N2CC[C@H]3C[C@H](C(=O)NCC4CC4)O[C@H]3C2)nn1 ZINC000096043151 256553804 /nfs/dbraw/zinc/55/38/04/256553804.db2.gz YCJXBMUDKAJBTI-ZNMIVQPWSA-N 0 0 316.405 1.295 40 0 DDABRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1([NH3+])C(=O)[O-] ZINC000252516131 257106425 /nfs/dbraw/zinc/10/64/25/257106425.db2.gz QFGKNOHDHKYYJJ-HOSYDEDBSA-N 0 0 303.767 1.023 40 0 DDABRN CCOC(=O)[C@]1(N)[C@@H](c2cccc(Cl)c2)[C@H]1S(C)(=O)=O ZINC000252516233 257106578 /nfs/dbraw/zinc/10/65/78/257106578.db2.gz QQDLQDQLUAFBNE-LOWVWBTDSA-N 0 0 317.794 1.111 40 0 DDABRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(CO)CO ZINC000218373940 257130656 /nfs/dbraw/zinc/13/06/56/257130656.db2.gz KEVJQDACSWWOLC-VXGBXAGGSA-N 0 0 304.795 1.212 40 0 DDABRN CCOC(=O)C1(C(=O)OCC)CC[C@H](S(=O)(=O)CC)C1 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CCOC(=O)N1CCN(C(=O)COc2ccccc2F)CC1 ZINC000048089003 407089063 /nfs/dbraw/zinc/08/90/63/407089063.db2.gz NEFJJFKFCIEOSI-UHFFFAOYSA-N 0 0 310.325 1.505 40 0 DDABRN COc1cc2cc(C[C@H](O)C[C@H](C)O)oc(=O)c2c(OC)c1 ZINC000049181689 407117081 /nfs/dbraw/zinc/11/70/81/407117081.db2.gz UGHXSOJROIYABR-GXSJLCMTSA-N 0 0 308.330 1.485 40 0 biogenic,in-vitro DDABRN COc1ccc(S(=O)(=O)N(C)Cc2ccc(C=O)o2)cc1 ZINC000049467175 407121203 /nfs/dbraw/zinc/12/12/03/407121203.db2.gz UFACPXKKKINNSL-UHFFFAOYSA-N 0 0 309.343 1.921 40 0 DDABRN CCOc1ccccc1NC(=O)C[C@H]1C(=O)OCCN1CC ZINC000054670977 407187911 /nfs/dbraw/zinc/18/79/11/407187911.db2.gz VWYANUDKBNAGFI-ZDUSSCGKSA-N 0 0 306.362 1.661 40 0 DDABRN CCOCC(=O)N1CC[C@@H](Oc2ccccn2)[C@H]2OCC[C@@H]21 ZINC000096219036 407251583 /nfs/dbraw/zinc/25/15/83/407251583.db2.gz NGWZIAUXLXCCNF-ZENOOKHLSA-N 0 0 306.362 1.255 40 0 DDABRN CC(C)NC(=O)C[C@H]1COC2(C1)CCN(c1nncs1)CC2 ZINC000096221959 407253274 /nfs/dbraw/zinc/25/32/74/407253274.db2.gz KDHNLBAORPYLKL-GFCCVEGCSA-N 0 0 324.450 1.828 40 0 DDABRN O=C(CC1CC1)N1CC[C@]2(C[C@@H]2C(=O)NCc2cccnc2)C1 ZINC000096227059 407253832 /nfs/dbraw/zinc/25/38/32/407253832.db2.gz JBTOTKXEEHVFKT-QAPCUYQASA-N 0 0 313.401 1.737 40 0 DDABRN Cc1cnc(C(=O)N2CCC[C@]3(CCCC(=O)N3C)C2)cn1 ZINC000096229668 407254308 /nfs/dbraw/zinc/25/43/08/407254308.db2.gz UMWZVKXQGTYVKO-MRXNPFEDSA-N 0 0 302.378 1.402 40 0 DDABRN COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)Nc1ccc(C)cc1 ZINC000096245803 407256137 /nfs/dbraw/zinc/25/61/37/407256137.db2.gz SBBZZUZDVRNFIW-CABCVRRESA-N 0 0 317.389 1.849 40 0 DDABRN CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cccs3)CCN2C1 ZINC000096249531 407256198 /nfs/dbraw/zinc/25/61/98/407256198.db2.gz UAUUYPXIMWSIGY-NWDGAFQWSA-N 0 0 316.448 1.232 40 0 DDABRN Cn1nc(CN2CCOCC2)c2c1CN(Cc1ccsc1)C2 ZINC000096259142 407257005 /nfs/dbraw/zinc/25/70/05/407257005.db2.gz SDLOIOKUAHUYPB-UHFFFAOYSA-N 0 0 318.446 1.830 40 0 DDABRN COC(=O)c1cc(Br)c(N2CCOCC2)nc1C ZINC000095097592 407207074 /nfs/dbraw/zinc/20/70/74/407207074.db2.gz GHRXNPFYFRQTIO-UHFFFAOYSA-N 0 0 315.167 1.776 40 0 DDABRN O=C(NCC1CC1)[C@@H]1C[C@@H]2CCN(Cc3ccoc3)C[C@H]2O1 ZINC000096042891 407226155 /nfs/dbraw/zinc/22/61/55/407226155.db2.gz LQZOVOJCWYPJMA-HRCADAONSA-N 0 0 304.390 1.785 40 0 DDABRN COCC(=O)N1CCC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 ZINC000096048286 407227344 /nfs/dbraw/zinc/22/73/44/407227344.db2.gz ARWKULONUSFJCM-HOCLYGCPSA-N 0 0 306.362 1.257 40 0 DDABRN C[NH+](C)CCO[C@H]1C[N@H+](Cc2cccnc2)[C@@H]2CCCO[C@@H]21 ZINC000096057456 407231071 /nfs/dbraw/zinc/23/10/71/407231071.db2.gz IGQZFOLUTYTEPY-IKGGRYGDSA-N 0 0 305.422 1.392 40 0 DDABRN Cc1ccc(N2CC[C@@H]3[C@@H]2CCN3C(=O)c2cccn2C)nn1 ZINC000096064068 407232960 /nfs/dbraw/zinc/23/29/60/407232960.db2.gz PDEPYUQZEQFXBB-UONOGXRCSA-N 0 0 311.389 1.617 40 0 DDABRN Cc1ccc(C(=O)N2CC[C@H]([NH+](C)C)C[C@H]2C(=O)[O-])cc1F ZINC000096069003 407234347 /nfs/dbraw/zinc/23/43/47/407234347.db2.gz RCXVGSIYAMBQOO-JSGCOSHPSA-N 0 0 308.353 1.754 40 0 DDABRN COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C)o1 ZINC000096083140 407236034 /nfs/dbraw/zinc/23/60/34/407236034.db2.gz NZZTXRXHIQDGTL-OLZOCXBDSA-N 0 0 306.362 1.440 40 0 DDABRN CC(C)n1nc(Cn2cccc2)c2c1CN(S(C)(=O)=O)C2 ZINC000096084546 407236159 /nfs/dbraw/zinc/23/61/59/407236159.db2.gz BJGXXXNICYEYCB-UHFFFAOYSA-N 0 0 308.407 1.589 40 0 DDABRN CCN1C[C@H]2CCN(C(=O)NCC(C)C)CC[C@H]2S1(=O)=O ZINC000096145539 407240458 /nfs/dbraw/zinc/24/04/58/407240458.db2.gz FJEMBYKRWWFZKA-CHWSQXEVSA-N 0 0 317.455 1.098 40 0 DDABRN COc1cc(N2CC[C@@H]3[C@@H]2CCN3Cc2nccs2)ncn1 ZINC000096184776 407244927 /nfs/dbraw/zinc/24/49/27/407244927.db2.gz MAHXIPFRXMWWPH-NEPJUHHUSA-N 0 0 317.418 1.795 40 0 DDABRN Cn1nc(C(=O)N2CCCC2)c2c1CN(Cc1ccco1)C2 ZINC000096187539 407245351 /nfs/dbraw/zinc/24/53/51/407245351.db2.gz FSGBRBUKYNTDHX-UHFFFAOYSA-N 0 0 300.362 1.765 40 0 DDABRN COCC[N@@H+]1CCc2c(cnc(-c3ccnn3C)c2C(=O)[O-])C1 ZINC000096189249 407246350 /nfs/dbraw/zinc/24/63/50/407246350.db2.gz ZLTPPOWCYKKSGH-UHFFFAOYSA-N 0 0 316.361 1.185 40 0 DDABRN Fc1cnc(N2CCc3ncc(Cn4cccn4)n3CC2)nc1 ZINC000096196946 407247765 /nfs/dbraw/zinc/24/77/65/407247765.db2.gz ITOUSKSGOJHUKP-UHFFFAOYSA-N 0 0 313.340 1.120 40 0 DDABRN CCOC[C@@H]1CN(c2ncc(F)cn2)Cc2cn(CC)nc21 ZINC000096198087 407247835 /nfs/dbraw/zinc/24/78/35/407247835.db2.gz XEYWSVGNBSLJFF-LBPRGKRZSA-N 0 0 305.357 1.972 40 0 DDABRN c1csc(CN2C[C@@H]3COC[C@]3(c3nnc(C4CC4)o3)C2)n1 ZINC000096208965 407250642 /nfs/dbraw/zinc/25/06/42/407250642.db2.gz IKDVHWDCNHGGTK-IAQYHMDHSA-N 0 0 318.402 1.804 40 0 DDABRN CCS(=O)(=O)[C@@](C)(Br)[C@H](O)c1cccc(N)c1 ZINC000096521380 407274236 /nfs/dbraw/zinc/27/42/36/407274236.db2.gz ZVSIZCCHRHIFQA-GHMZBOCLSA-N 0 0 322.224 1.848 40 0 DDABRN Cc1noc(C)c1CN1CC[C@H]2C[C@H](C(=O)N(C)C)O[C@H]2C1 ZINC000097953829 407303876 /nfs/dbraw/zinc/30/38/76/407303876.db2.gz BTNRUKKABYUNBT-CFVMTHIKSA-N 0 0 307.394 1.359 40 0 DDABRN C[C@]12C(=O)c3ccccc3NC(=O)[C@@H]1[C@H]2C(=O)NCc1ncc[nH]1 ZINC000100217316 407307592 /nfs/dbraw/zinc/30/75/92/407307592.db2.gz CVLGOIGGJZRNLX-GDZNZVCISA-N 0 0 324.340 1.113 40 0 DDABRN Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C ZINC000101370755 407309287 /nfs/dbraw/zinc/30/92/87/407309287.db2.gz BTAKJVVUIDPSCI-UHFFFAOYSA-O 0 0 308.427 1.596 40 0 DDABRN Cc1noc(C)c1CN1C[C@H]2C[C@@H](C(=O)NCC(C)C)[C@@H](C1)O2 ZINC000107263469 407371817 /nfs/dbraw/zinc/37/18/17/407371817.db2.gz GKSPNUUJJPGMIL-IIAWOOMASA-N 0 0 321.421 1.653 40 0 DDABRN COCCN1CC[C@@]2(CCC[N@H+](Cc3ccncc3)CC2)C1=O ZINC000108526344 407387059 /nfs/dbraw/zinc/38/70/59/407387059.db2.gz WEQSTJDDPWETNU-SFHVURJKSA-N 0 0 317.433 1.933 40 0 DDABRN CC(=O)N1CCC[C@]1(CCCc1nccnc1Cl)C(N)=O ZINC000257197631 407491430 /nfs/dbraw/zinc/49/14/30/407491430.db2.gz FGKSUJAVIVIYDS-CQSZACIVSA-N 0 0 310.785 1.319 40 0 DDABRN COCCC(=O)N1CCN(C(C)=O)C[C@@H]1c1ccc(OC)cc1 ZINC000257208078 407493757 /nfs/dbraw/zinc/49/37/57/407493757.db2.gz BKQGWDMCMFTEKP-MRXNPFEDSA-N 0 0 320.389 1.464 40 0 DDABRN C[C@]1(c2ncc(CNC(=O)c3ncccn3)cn2)CCCCO1 ZINC000257209786 407495796 /nfs/dbraw/zinc/49/57/96/407495796.db2.gz BRWOPYKLAZPODP-MRXNPFEDSA-N 0 0 313.361 1.612 40 0 DDABRN Cc1cc(C)nc([C@H]2CCN(S(=O)(=O)N3CCCC3)C2)n1 ZINC000257219253 407499460 /nfs/dbraw/zinc/49/94/60/407499460.db2.gz DGDSOFIFXBKGDQ-ZDUSSCGKSA-N 0 0 310.423 1.223 40 0 DDABRN Cc1cccc(CN2CC[C@@H](c3n[nH]cc3S(C)(=O)=O)C2)n1 ZINC000257216637 407500747 /nfs/dbraw/zinc/50/07/47/407500747.db2.gz CVMAHUNFPNSCLN-GFCCVEGCSA-N 0 0 320.418 1.506 40 0 DDABRN O=C(C1CCC(F)(F)CC1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257224349 407504383 /nfs/dbraw/zinc/50/43/83/407504383.db2.gz FBLKHOWUBVZJAF-JSGCOSHPSA-N 0 0 303.349 1.954 40 0 DDABRN CC(=O)N1CCO[C@](C)(C(=O)NCc2ccc(F)cc2F)C1 ZINC000257231236 407507067 /nfs/dbraw/zinc/50/70/67/407507067.db2.gz GFWXWKDGGHWXRJ-HNNXBMFYSA-N 0 0 312.316 1.218 40 0 DDABRN Cc1cc(-c2nccnc2C2CCN(S(C)(=O)=O)CC2)n[nH]1 ZINC000257229167 407507410 /nfs/dbraw/zinc/50/74/10/407507410.db2.gz FWYKEAFEZYDDFA-UHFFFAOYSA-N 0 0 321.406 1.314 40 0 DDABRN Cc1c[nH]c([C@H]2COCCN2C(=O)CCc2cccnc2)n1 ZINC000257227920 407507680 /nfs/dbraw/zinc/50/76/80/407507680.db2.gz FROIDLOFMHKJQD-CQSZACIVSA-N 0 0 300.362 1.646 40 0 DDABRN COc1cc2c(cc1S(=O)(=O)N1CCN(C)CC1)CCCC2 ZINC000224972454 407578366 /nfs/dbraw/zinc/57/83/66/407578366.db2.gz YMBYLFNFAHUUTM-UHFFFAOYSA-N 0 0 324.446 1.510 40 0 DDABRN CN(C)c1cccc([C@@H]2CN(C(=O)c3ncccn3)CCO2)n1 ZINC000257243497 407512574 /nfs/dbraw/zinc/51/25/74/407512574.db2.gz IHGVMBSKDGYMJM-ZDUSSCGKSA-N 0 0 313.361 1.151 40 0 DDABRN COc1ccc(C(=O)N2CCC[C@@H](c3ccnc(=O)[nH]3)C2)cn1 ZINC000257247847 407517693 /nfs/dbraw/zinc/51/76/93/407517693.db2.gz JAVJKZSIXJDFTN-GFCCVEGCSA-N 0 0 314.345 1.606 40 0 DDABRN N[C@]1(C[NH3+])[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218626816 407520675 /nfs/dbraw/zinc/52/06/75/407520675.db2.gz JIXOLIWQMNRVJR-OWCLPIDISA-N 0 0 320.389 1.422 40 0 DDABRN Cn1cc(C(=O)N2CCCC[C@@H]2c2ncc(C(N)=O)s2)cn1 ZINC000257262473 407527353 /nfs/dbraw/zinc/52/73/53/407527353.db2.gz LLMUTYPJEPLITC-SNVBAGLBSA-N 0 0 319.390 1.343 40 0 DDABRN CC[C@H](C)NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000113940975 407529699 /nfs/dbraw/zinc/52/96/99/407529699.db2.gz GNCYSIVOIVRWQB-QWRGUYRKSA-N 0 0 316.398 1.895 40 0 DDABRN CNC(=O)[C@]1(C)CN(C(=O)c2c(C)onc2C(C)C)CCO1 ZINC000257300336 407532121 /nfs/dbraw/zinc/53/21/21/407532121.db2.gz RTWWBFIVBSKVRS-HNNXBMFYSA-N 0 0 309.366 1.084 40 0 DDABRN O=C(NCCCN1CCOCC1)c1ccc2[nH]c(Cl)nc2c1 ZINC000225975508 407611714 /nfs/dbraw/zinc/61/17/14/407611714.db2.gz WNWBVJGXHQUAMH-UHFFFAOYSA-N 0 0 322.796 1.668 40 0 DDABRN COCCCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1 ZINC000225902205 407612775 /nfs/dbraw/zinc/61/27/75/407612775.db2.gz AIMMBTYGTMDKBG-UHFFFAOYSA-N 0 0 324.328 1.827 40 0 DDABRN CCC(CC)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O ZINC000225540724 407593375 /nfs/dbraw/zinc/59/33/75/407593375.db2.gz PGICPPDCCOBEIN-UHFFFAOYSA-N 0 0 312.435 1.753 40 0 DDABRN O=S1(=O)CCCN1Cc1cn(-c2ccc(Cl)cc2)nn1 ZINC000158569824 408347531 /nfs/dbraw/zinc/34/75/31/408347531.db2.gz OWWDKKJAEIIAMJ-UHFFFAOYSA-N 0 0 312.782 1.456 40 0 DDABRN O=S(=O)(C1CC1)N1CC2(C1)OCC[C@H]2COc1ccccn1 ZINC000247294545 408444826 /nfs/dbraw/zinc/44/48/26/408444826.db2.gz BXBBCYWEUDGZIV-LBPRGKRZSA-N 0 0 324.402 1.044 40 0 DDABRN Cc1cc(CN2Cc3ccnn3[C@H](C(=O)NCC3CC3)C2)no1 ZINC000247936625 408517039 /nfs/dbraw/zinc/51/70/39/408517039.db2.gz SNCDKWUQIPAWJW-HNNXBMFYSA-N 0 0 315.377 1.263 40 0 DDABRN Cn1cc(CN2CC3(C2)C[C@@H](Oc2ccccn2)CCO3)cn1 ZINC000248131659 408537149 /nfs/dbraw/zinc/53/71/49/408537149.db2.gz NKSZECCVQMBVNU-HNNXBMFYSA-N 0 0 314.389 1.628 40 0 DDABRN COc1ccc2c(c1)CCN(c1ccnc(N[C@@H](C)CO)n1)C2 ZINC000328984917 410038041 /nfs/dbraw/zinc/03/80/41/410038041.db2.gz HQPQWMBLDUFKQL-LBPRGKRZSA-N 0 0 314.389 1.841 40 0 DDABRN Cc1nc(SCCNS(=O)(=O)c2ccc(C)cc2)n[nH]1 ZINC000222984270 418562274 /nfs/dbraw/zinc/56/22/74/418562274.db2.gz SCWWLIFXCLIWHJ-UHFFFAOYSA-N 0 0 312.420 1.492 40 0 DDABRN O=C(Nc1ccc2c(c1)OCO2)c1cc(N2CCOCC2)on1 ZINC000224076841 418564589 /nfs/dbraw/zinc/56/45/89/418564589.db2.gz KEVAOLOOKLXHJC-UHFFFAOYSA-N 0 0 317.301 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N[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218036781 484146504 /nfs/dbraw/zinc/14/65/04/484146504.db2.gz ZIAHXLVQMCPXBT-HRCADAONSA-N 0 0 302.399 1.283 40 0 DDABRN CCN(C(=O)OCc1ccccc1)[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000079413717 185170459 /nfs/dbraw/zinc/17/04/59/185170459.db2.gz GCTDHFGDJMMGHB-CQSZACIVSA-N 0 0 306.362 1.804 40 0 DDABRN COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc2cc(F)ccc2n1 ZINC000096836638 185389239 /nfs/dbraw/zinc/38/92/39/185389239.db2.gz DILYNYQMMUIMOM-ZFWWWQNUSA-N 0 0 304.321 1.482 40 0 DDABRN Cn1ccnc1CN1CCO[C@@H]2[C@@H](Cn3cccn3)CC[C@H]21 ZINC000306140624 231090121 /nfs/dbraw/zinc/09/01/21/231090121.db2.gz UZCVUJAHTCHMCG-IIAWOOMASA-N 0 0 301.394 1.296 40 0 DDABRN CS(=O)(=O)N[C@H](CC(=O)NC1CC1)c1ccc(F)cc1 ZINC000225944896 201762489 /nfs/dbraw/zinc/76/24/89/201762489.db2.gz IWZVLSVUTXSBKL-GFCCVEGCSA-N 0 0 300.355 1.085 40 0 DDABRN CC(C)S(=O)(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1 ZINC000067801255 190723496 /nfs/dbraw/zinc/72/34/96/190723496.db2.gz 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/nfs/dbraw/zinc/14/69/80/191146980.db2.gz BWNDLFGGERQKNO-CQSZACIVSA-N 0 0 314.389 1.753 40 0 DDABRN Cc1cc(C)cc(O[C@@H](C)C(=O)NCCCN2CCOCC2)c1 ZINC000008493630 352134803 /nfs/dbraw/zinc/13/48/03/352134803.db2.gz QVUVHMDGYWPQFE-INIZCTEOSA-N 0 0 320.433 1.909 40 0 DDABRN COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCCC1 ZINC000008560275 352135446 /nfs/dbraw/zinc/13/54/46/352135446.db2.gz PPZUJDGBVMIXOK-UHFFFAOYSA-N 0 0 312.391 1.182 40 0 DDABRN COc1cc(OC)c([C@@H]2CC(=O)Nc3ncnn32)cc1OC ZINC000006169928 352116179 /nfs/dbraw/zinc/11/61/79/352116179.db2.gz ISUMYSZAHPBWRS-VIFPVBQESA-N 0 0 304.306 1.236 40 0 DDABRN COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(C(C)C)c2C)C1=O ZINC000006280656 352116628 /nfs/dbraw/zinc/11/66/28/352116628.db2.gz PLEVQBOBOSHPIM-NTUHNPAUSA-N 0 0 319.361 1.752 40 0 DDABRN O=S(=O)(Cc1ccccc1)NC[C@@H]1COc2ccccc2O1 ZINC000000264404 180741706 /nfs/dbraw/zinc/74/17/06/180741706.db2.gz DYAVMGQERWDQCA-CQSZACIVSA-N 0 0 319.382 1.946 40 0 DDABRN CCOCCCNC(=O)c1ccccc1N(C)S(C)(=O)=O ZINC000047080724 352480839 /nfs/dbraw/zinc/48/08/39/352480839.db2.gz NPICKYOUAOVSCK-UHFFFAOYSA-N 0 0 314.407 1.239 40 0 DDABRN Cc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)C42CC2)cc1 ZINC000002293970 180918245 /nfs/dbraw/zinc/91/82/45/180918245.db2.gz NLBPMILMRQHRGY-PYHGIMPFSA-N 0 0 322.364 1.837 40 0 DDABRN O=C(NCCCn1cc(Cl)cn1)c1ccnn1C(F)F ZINC000002778304 180955786 /nfs/dbraw/zinc/95/57/86/180955786.db2.gz PGLLAFRKEQHPRR-UHFFFAOYSA-N 0 0 303.700 1.948 40 0 DDABRN Cc1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1 ZINC000004129565 181077620 /nfs/dbraw/zinc/07/76/20/181077620.db2.gz GBMSPRAJYJKIBG-UHFFFAOYSA-N 0 0 316.342 1.738 40 0 DDABRN CCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1C(C)C ZINC000004214708 181085281 /nfs/dbraw/zinc/08/52/81/181085281.db2.gz OIRYRJXFQKRURX-UHFFFAOYSA-N 0 0 310.423 1.907 40 0 DDABRN COc1ccc(NC(=O)C[C@H]2N[C@H]3CCCC[C@@H]3NC2=O)cc1 ZINC000004223148 181086483 /nfs/dbraw/zinc/08/64/83/181086483.db2.gz DEVCHMZFLMYXLF-SOUVJXGZSA-N 0 0 317.389 1.423 40 0 DDABRN O=C([O-])[C@H](CC(=O)Nc1cccc(Cl)c1)[NH2+]CCCO ZINC000004279998 181092046 /nfs/dbraw/zinc/09/20/46/181092046.db2.gz PGJYNPIEYJEMGJ-NSHDSACASA-N 0 0 300.742 1.094 40 0 DDABRN Cn1c(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc2sccc21 ZINC000004411433 181107621 /nfs/dbraw/zinc/10/76/21/181107621.db2.gz UHBOOEUXWJWBLJ-JTQLQIEISA-N 0 0 322.386 1.692 40 0 DDABRN Cc1cncc(O[C@H]2CCOC3(CN(C(=O)CC4CC4)C3)C2)n1 ZINC000575404022 354701031 /nfs/dbraw/zinc/70/10/31/354701031.db2.gz LGHMYVPNJNJODT-AWEZNQCLSA-N 0 0 317.389 1.724 40 0 DDABRN COCC(=O)N1C[C@@H]2OC[C@H](CCOCc3ccccn3)[C@@H]2C1 ZINC000575406271 354702008 /nfs/dbraw/zinc/70/20/08/354702008.db2.gz MWEMHAASDLFBJA-BPUTZDHNSA-N 0 0 320.389 1.108 40 0 DDABRN CO[C@H]1CSC2(CN(C(=O)[C@@H]3Cc4ccccc4O3)C2)C1 ZINC000575405681 354702011 /nfs/dbraw/zinc/70/20/11/354702011.db2.gz ZHKGSODBAWHVTP-OCCSQVGLSA-N 0 0 305.399 1.723 40 0 DDABRN Cn1cnc2c1C[C@H](CNc1ncccn1)N(CC1CCC1)C2 ZINC000585094544 354803691 /nfs/dbraw/zinc/80/36/91/354803691.db2.gz APLIZZIMPMNUDI-CQSZACIVSA-N 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312.439 1.847 40 0 DDABRN Cn1cc(-c2cncc(C(=O)N3CCC(CO)CC3)c2)cn1 ZINC000257317047 203040909 /nfs/dbraw/zinc/04/09/09/203040909.db2.gz VIDMNDBWADWTHN-UHFFFAOYSA-N 0 0 300.362 1.327 40 0 DDABRN CC(=O)NCc1cncc([C@@H]2CCCN2Cc2nccs2)n1 ZINC000257326388 203049458 /nfs/dbraw/zinc/04/94/58/203049458.db2.gz WXAWBKNYQRNGHA-AWEZNQCLSA-N 0 0 317.418 1.906 40 0 DDABRN O=C([C@@H]1CCOC1)N1CC[C@]2(C1)CCCN(c1nncs1)C2 ZINC000096071641 193520501 /nfs/dbraw/zinc/52/05/01/193520501.db2.gz LDJCZBBKUUCUDK-DOMZBBRYSA-N 0 0 322.434 1.394 40 0 DDABRN O=C([C@H]1CCCO1)N1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1 ZINC000096072538 193522433 /nfs/dbraw/zinc/52/24/33/193522433.db2.gz LRMCXNJJUKERNN-INMHGKMJSA-N 0 0 318.373 1.399 40 0 DDABRN COCC(=O)N1CCC[C@]2(C[C@@H](OCc3ccncc3)CO2)C1 ZINC000096107316 193540578 /nfs/dbraw/zinc/54/05/78/193540578.db2.gz KXNVFKBNBUXJNL-WBVHZDCISA-N 0 0 320.389 1.395 40 0 DDABRN Cc1noc(C[C@H]2C[C@H]3CN(C(=O)N4CCCC4)C[C@H]3O2)n1 ZINC000096217495 193586766 /nfs/dbraw/zinc/58/67/66/193586766.db2.gz 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303.322 1.023 40 0 DDABRN C[C@H](C(=O)N(C)C)N(c1ccc(F)c(F)c1)S(C)(=O)=O ZINC000222585987 333404471 /nfs/dbraw/zinc/40/44/71/333404471.db2.gz HSTDNHXVKXZLDM-MRVPVSSYSA-N 0 0 306.334 1.208 40 0 DDABRN Cc1cc(C(=O)N2C[C@@]3(CCNC3=O)CC(F)(F)C2)cc(C)n1 ZINC000585093378 483922047 /nfs/dbraw/zinc/92/20/47/483922047.db2.gz SMHCWGIJJNVVME-OAHLLOKOSA-N 0 0 323.343 1.686 40 0 DDABRN C=CC(=O)N1CCC[C@@H]1c1cc(Nc2cnccn2)nc(C)n1 ZINC000585292780 483924675 /nfs/dbraw/zinc/92/46/75/483924675.db2.gz SFIBVSCFRJSZRR-CYBMUJFWSA-N 0 0 310.361 2.168 40 0 DDABRN CC(C)[C@@H](C)NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O ZINC000225196974 484156948 /nfs/dbraw/zinc/15/69/48/484156948.db2.gz OSHYRSSPUSJHJF-LLVKDONJSA-N 0 0 316.398 1.752 40 0 DDABRN CC(=O)N1C[C@@H]2[C@H](C1)n1cccc1C(=O)N2Cc1ccccc1 ZINC000306139002 526683102 /nfs/dbraw/zinc/68/31/02/526683102.db2.gz SMTMAEHMQRDRQP-DLBZAZTESA-N 0 0 309.369 1.916 40 0 DDABRN CCOc1ccc(CNC(=O)C(=O)NCCCOC(C)C)cc1 ZINC000298131616 528437381 /nfs/dbraw/zinc/43/73/81/528437381.db2.gz YFVZAKJVRYPNIU-UHFFFAOYSA-N 0 0 322.405 1.633 40 0 DDABRN CC(C)Nc1nc(NC[C@@H]2CCCO2)cc(-c2ccncc2)n1 ZINC000328957946 529112537 /nfs/dbraw/zinc/11/25/37/529112537.db2.gz AMPBNBZHRJJSMG-AWEZNQCLSA-N 0 0 313.405 1.794 40 0 DDABRN C[N@@H+](CC(=O)[O-])C[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000079390896 185168046 /nfs/dbraw/zinc/16/80/46/185168046.db2.gz MMCLSFLDOFKZPL-CQSZACIVSA-N 0 0 306.362 1.804 40 0 DDABRN CN(C)C(=O)N1CC2(C1)OCC[C@@H]2CCOc1ncccc1F ZINC000306144228 231091369 /nfs/dbraw/zinc/09/13/69/231091369.db2.gz YZTWVORNZBEFTG-LBPRGKRZSA-N 0 0 323.368 1.762 40 0 DDABRN Cc1cccc(N(CC(=O)N[C@@H](C)C(C)C)S(C)(=O)=O)c1 ZINC000225191002 539265954 /nfs/dbraw/zinc/26/59/54/539265954.db2.gz KAIYLPSMOUNFJY-ZDUSSCGKSA-N 0 0 312.435 1.922 40 0 DDABRN Cc1nn(C)cc1S(=O)(=O)N1CC[C@@](O)(c2ccccc2)C1 ZINC000012362590 190637222 /nfs/dbraw/zinc/63/72/22/190637222.db2.gz JCZFTUWUGIZYMT-HNNXBMFYSA-N 0 0 321.402 1.011 40 0 DDABRN Cc1noc(C)c1S(=O)(=O)N1CCC(C)(c2cc[nH]n2)CC1 ZINC000072364453 191132897 /nfs/dbraw/zinc/13/28/97/191132897.db2.gz WSSKGWPGJZXJMX-UHFFFAOYSA-N 0 0 324.406 1.757 40 0 DDABRN NC(=O)CN1CCC[C@@H](c2nccnc2Nc2ccccn2)C1 ZINC000072363501 191132919 /nfs/dbraw/zinc/13/29/19/191132919.db2.gz OOGYCEWPQWTAIZ-GFCCVEGCSA-N 0 0 312.377 1.280 40 0 DDABRN COCCNc1cc(C2CCN(S(C)(=O)=O)CC2)ccn1 ZINC000072364905 191134640 /nfs/dbraw/zinc/13/46/40/191134640.db2.gz JHZPROHEZUOVBC-UHFFFAOYSA-N 0 0 313.423 1.279 40 0 DDABRN Cc1sc2c([C@@H]3CCCN(CC(N)=O)C3)nc(C)n2c1C ZINC000072367840 191136753 /nfs/dbraw/zinc/13/67/53/191136753.db2.gz SKLILZXZGYSVCE-GFCCVEGCSA-N 0 0 306.435 1.986 40 0 DDABRN O=C([C@@H]1CN(c2cccc(Cl)c2)CCO1)N1CCC(O)CC1 ZINC000072366443 191135454 /nfs/dbraw/zinc/13/54/54/191135454.db2.gz IDKFKHWBWKUDRJ-HNNXBMFYSA-N 0 0 324.808 1.529 40 0 DDABRN CC(=O)N1CCC[C@@H]1c1ccnc2c(C(=O)N(C)C)cnn21 ZINC000072379290 191140673 /nfs/dbraw/zinc/14/06/73/191140673.db2.gz UXVGRHQUFCCHTG-GFCCVEGCSA-N 0 0 301.350 1.115 40 0 DDABRN CCc1ccc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1 ZINC000008083810 352130509 /nfs/dbraw/zinc/13/05/09/352130509.db2.gz LFQXHQGKXQFTSW-LCYFTJDESA-N 0 0 318.398 1.822 40 0 DDABRN O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCOCC1 ZINC000000415826 180781834 /nfs/dbraw/zinc/78/18/34/180781834.db2.gz WTOMFNNESHEXBC-UHFFFAOYSA-N 0 0 323.349 1.827 40 0 DDABRN COc1ccc(-c2nnc3cc(C)n4nnnc4n32)cc1OC ZINC000001581384 180875062 /nfs/dbraw/zinc/87/50/62/180875062.db2.gz AFWDKJKFYMWJFT-UHFFFAOYSA-N 0 0 311.305 1.160 40 0 DDABRN CCOC(=O)c1nn(C(C)C)c(N)c1I ZINC000095094641 353912786 /nfs/dbraw/zinc/91/27/86/353912786.db2.gz PLOOPIPREAQJRV-UHFFFAOYSA-N 0 0 323.134 1.828 40 0 DDABRN CC(=O)[C@@H]1[C@@H]2[C@@H]3CO[C@@H](O3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N21 ZINC000003947527 181058750 /nfs/dbraw/zinc/05/87/50/181058750.db2.gz JMYRQFURESEJJS-SVMIPSPUSA-N 0 0 311.337 1.416 40 0 DDABRN COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C)(O4)[C@H]3C2=O)c1 ZINC000004121637 181075942 /nfs/dbraw/zinc/07/59/42/181075942.db2.gz QHRTZOKZCQCLCG-SFDCBXKLSA-N 0 0 313.309 1.306 40 0 DDABRN CNC(=S)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O ZINC000004131789 181077631 /nfs/dbraw/zinc/07/76/31/181077631.db2.gz VUEAWCQFHJHXCV-UHFFFAOYSA-N 0 0 319.430 1.525 40 0 DDABRN COC(=O)CN1C(=O)S/C(=C/c2ccc(OC)cc2)C1=O ZINC000205751465 354306589 /nfs/dbraw/zinc/30/65/89/354306589.db2.gz JRINDIINIQWICG-YRNVUSSQSA-N 0 0 307.327 1.905 40 0 DDABRN CC(C)CC(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1 ZINC000585095719 354804015 /nfs/dbraw/zinc/80/40/15/354804015.db2.gz FTISZABKWMAMFP-CQSZACIVSA-N 0 0 304.394 1.339 40 0 DDABRN CN(C)C(=O)CN1Cc2cccn2C[C@H](CCOCC2CC2)C1 ZINC000585095223 354804105 /nfs/dbraw/zinc/80/41/05/354804105.db2.gz IOGIGUCXWUGZNZ-MRXNPFEDSA-N 0 0 319.449 1.825 40 0 DDABRN CNC(=O)C[C@@H]1CN(Cc2cccc(F)c2)Cc2ccnn21 ZINC000585111886 354810122 /nfs/dbraw/zinc/81/01/22/354810122.db2.gz IFQPUTMVOKPICD-OAHLLOKOSA-N 0 0 302.353 1.715 40 0 DDABRN CS(=O)(=O)N1CCC[C@@H](Cc2cncc(-c3ncc[nH]3)n2)C1 ZINC000585178889 354817822 /nfs/dbraw/zinc/81/78/22/354817822.db2.gz BAAOOOZZEXUGGT-NSHDSACASA-N 0 0 321.406 1.081 40 0 DDABRN CO[C@]1(COc2ccc(C)cc2)CCCN(S(C)(=O)=O)C1 ZINC000585275174 354819425 /nfs/dbraw/zinc/81/94/25/354819425.db2.gz YVAUQATXPMYKPH-OAHLLOKOSA-N 0 0 313.419 1.814 40 0 DDABRN CO[C@@]1(COc2ccc(F)cc2)CCCN(S(C)(=O)=O)C1 ZINC000585274862 354819729 /nfs/dbraw/zinc/81/97/29/354819729.db2.gz PTVYLNJLQYRXSX-AWEZNQCLSA-N 0 0 317.382 1.645 40 0 DDABRN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cc(C2CC2)on1 ZINC000585276663 354820273 /nfs/dbraw/zinc/82/02/73/354820273.db2.gz HBFBQZCJLBVBPG-MRXNPFEDSA-N 0 0 321.377 1.309 40 0 DDABRN CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2ocnc2C)C1 ZINC000585277200 354821198 /nfs/dbraw/zinc/82/11/98/354821198.db2.gz KZMKFDJLZOGALZ-HNNXBMFYSA-N 0 0 309.366 1.130 40 0 DDABRN COC[C@]1(CC(N)=O)CCCN1C(=O)Cc1ccccc1Cl ZINC000585277299 354821426 /nfs/dbraw/zinc/82/14/26/354821426.db2.gz HNRVFDPPLSZBPR-MRXNPFEDSA-N 0 0 324.808 1.766 40 0 DDABRN O=C(c1cncc(O)c1)N1CC[C@H](O)[C@H](Cc2ccccc2)C1 ZINC000585279267 354822050 /nfs/dbraw/zinc/82/20/50/354822050.db2.gz YPTJKUSSDQUOPA-WBVHZDCISA-N 0 0 312.369 1.853 40 0 DDABRN NC(=O)C[C@]1(CO)CCCN1C(=O)c1ccc2c(c1)CCCC2 ZINC000585279713 354822742 /nfs/dbraw/zinc/82/27/42/354822742.db2.gz XVWKXZLEUDEXPC-SFHVURJKSA-N 0 0 316.401 1.408 40 0 DDABRN COc1ccc(CC(=O)N2CC[C@@]3(CCCO3)C(=O)C2)cc1F ZINC000585289585 354824827 /nfs/dbraw/zinc/82/48/27/354824827.db2.gz RXVFGZKYCONAIM-KRWDZBQOSA-N 0 0 321.348 1.727 40 0 DDABRN O=C(NC1CC1)C1CCN(C(=O)NCc2ccccc2)CC1 ZINC000004965527 181180697 /nfs/dbraw/zinc/18/06/97/181180697.db2.gz IMFCWJOLWWFFNJ-UHFFFAOYSA-N 0 0 301.390 1.887 40 0 DDABRN Cc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1N ZINC000005556869 181256701 /nfs/dbraw/zinc/25/67/01/181256701.db2.gz SWTHANUPXBYXHU-UHFFFAOYSA-N 0 0 311.798 1.993 40 0 DDABRN COC(=O)[C@@H]1CON(Cc2ccccc2)[C@H]1CC1(C)OCCO1 ZINC000005741787 181279461 /nfs/dbraw/zinc/27/94/61/181279461.db2.gz LAVQAPOQNOBNDN-CABCVRRESA-N 0 0 321.373 1.745 40 0 DDABRN CO[C@H]1Cn2nccc2CN(C(=O)COc2ccc(F)cc2)C1 ZINC000247814034 202691669 /nfs/dbraw/zinc/69/16/69/202691669.db2.gz AAVQBQXSTLWOAH-OAHLLOKOSA-N 0 0 319.336 1.458 40 0 DDABRN CNc1cccc([C@@H]2CN(C(=O)c3ncoc3C)CCO2)n1 ZINC000257208780 202944450 /nfs/dbraw/zinc/94/44/50/202944450.db2.gz BNODSWVELAIXIS-LBPRGKRZSA-N 0 0 302.334 1.633 40 0 DDABRN CNc1nccnc1[C@@H]1CN(C(=O)c2cncs2)CCO1 ZINC000257200690 202938249 /nfs/dbraw/zinc/93/82/49/202938249.db2.gz AENAHQCWRGAYPE-VIFPVBQESA-N 0 0 305.363 1.189 40 0 DDABRN Cc1cnc(C(=O)N2C[C@@H]3[C@H](Nc4cnccn4)CC[C@@H]3C2)cn1 ZINC000257234119 202966918 /nfs/dbraw/zinc/96/69/18/202966918.db2.gz GSFBYRBIOOSKSN-HZSPNIEDSA-N 0 0 324.388 1.538 40 0 DDABRN O=C(N[C@H]1CCCNC1=O)C1(Cc2ccccc2)CCOCC1 ZINC000257212054 202949230 /nfs/dbraw/zinc/94/92/30/202949230.db2.gz CBSKZZHAPYMBDD-HNNXBMFYSA-N 0 0 316.401 1.421 40 0 DDABRN Cc1cc(C2CCN(C(=O)Cn3ccnc3)CC2)nc2ccnn21 ZINC000257217013 202952270 /nfs/dbraw/zinc/95/22/70/202952270.db2.gz CXCLCODQFHAAGW-UHFFFAOYSA-N 0 0 324.388 1.640 40 0 DDABRN CS(=O)(=O)N1CCC(c2cncc(-c3cc[nH]n3)n2)CC1 ZINC000257263809 202995041 /nfs/dbraw/zinc/99/50/41/202995041.db2.gz LRNVNSDRLFKPLE-UHFFFAOYSA-N 0 0 307.379 1.006 40 0 DDABRN COCC(=O)N1CCC[C@H](c2nccnc2-c2cn[nH]c2)C1 ZINC000257275556 203004415 /nfs/dbraw/zinc/00/44/15/203004415.db2.gz NPWJGLPPXBHPKV-NSHDSACASA-N 0 0 301.350 1.219 40 0 DDABRN Cc1cc(C)n(CC(=O)N2CCC[C@@H](Cc3cc[nH]n3)C2)n1 ZINC000257298072 203022381 /nfs/dbraw/zinc/02/23/81/203022381.db2.gz RJZWCLADEJFKPW-AWEZNQCLSA-N 0 0 301.394 1.704 40 0 DDABRN CN(C(=O)c1cccs1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O ZINC000257304754 203029986 /nfs/dbraw/zinc/02/99/86/203029986.db2.gz SNALVTLYOQDXQG-UMVBOHGHSA-N 0 0 324.446 1.434 40 0 DDABRN Cc1cc(N(C)C)nc([C@]2(C)CCCN2C(=O)c2cnco2)n1 ZINC000257278804 203006355 /nfs/dbraw/zinc/00/63/55/203006355.db2.gz ODSXQBBBVKGXSZ-INIZCTEOSA-N 0 0 315.377 1.990 40 0 DDABRN C[C@]1(O)CCN(C(=O)c2ncc[nH]2)C[C@@H]1Oc1cccc(F)c1 ZINC000257278583 203006597 /nfs/dbraw/zinc/00/65/97/203006597.db2.gz OCVJPAHZWYJCPL-BBRMVZONSA-N 0 0 319.336 1.593 40 0 DDABRN Cc1ncoc1C(=O)N1CCOC[C@H](Cc2cc(C)ncn2)C1 ZINC000257278915 203008678 /nfs/dbraw/zinc/00/86/78/203008678.db2.gz OEDVSEUYLPIYOJ-CYBMUJFWSA-N 0 0 316.361 1.413 40 0 DDABRN Cc1nc([C@H]2COCCN2Cc2ncccc2F)cc(=O)[nH]1 ZINC000257280750 203009190 /nfs/dbraw/zinc/00/91/90/203009190.db2.gz OMFIHDVIBCDELU-CQSZACIVSA-N 0 0 304.325 1.598 40 0 DDABRN CNC(=O)c1cnc([C@@H]2CCCN2C(=O)c2cncs2)s1 ZINC000257334388 203056115 /nfs/dbraw/zinc/05/61/15/203056115.db2.gz YFRGCDFOLYCTIS-QMMMGPOBSA-N 0 0 322.415 1.937 40 0 DDABRN O=C(N[C@@H]1CN(Cc2cccs2)C[C@H]1O)c1cscn1 ZINC000257336071 203058936 /nfs/dbraw/zinc/05/89/36/203058936.db2.gz YNAWLYVRKIPRGN-ZYHUDNBSSA-N 0 0 309.416 1.180 40 0 DDABRN CO[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2ccccc2F)[C@H]1O ZINC000257335409 203058198 /nfs/dbraw/zinc/05/81/98/203058198.db2.gz YKAIYEIDLLWHKB-YRGRVCCFSA-N 0 0 317.382 1.375 40 0 DDABRN Cc1cnc(N2C[C@@H]3CCN(c4cnn(C)c4)C(=O)[C@@H]3C2)nc1 ZINC000096082133 193528979 /nfs/dbraw/zinc/52/89/79/193528979.db2.gz GUFINAYCCXZSOK-GXTWGEPZSA-N 0 0 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1.935 40 0 DDABRN Cn1ccc(C(=O)NCc2ccnc([C@H]3CCCOC3)n2)n1 ZINC000257228045 407506632 /nfs/dbraw/zinc/50/66/32/407506632.db2.gz FSBDKLSXVLJTDS-NSHDSACASA-N 0 0 301.350 1.034 40 0 DDABRN Cc1c[nH]c([C@H]2CCCN(C(=O)c3cnc(N(C)C)nc3)C2)n1 ZINC000257244475 407512556 /nfs/dbraw/zinc/51/25/56/407512556.db2.gz ILNDQNDFZOQUTJ-LBPRGKRZSA-N 0 0 314.393 1.594 40 0 DDABRN CNc1cc(C)nc([C@@H]2CN(CC3(O)CCOCC3)CCO2)c1 ZINC000257246322 407517195 /nfs/dbraw/zinc/51/71/95/407517195.db2.gz ITPJBKZIFSYHTA-INIZCTEOSA-N 0 0 321.421 1.347 40 0 DDABRN Cc1nc([C@H]2CN(C(=O)c3cccs3)CCO2)cc(=O)[nH]1 ZINC000257253622 407520297 /nfs/dbraw/zinc/52/02/97/407520297.db2.gz JZPOWZDWDUDCLM-LLVKDONJSA-N 0 0 305.359 1.766 40 0 DDABRN Cc1nc([C@@H]2CN(C(=O)Cc3cccs3)CCO2)cc(=O)[nH]1 ZINC000257255065 407521183 /nfs/dbraw/zinc/52/11/83/407521183.db2.gz KFYXNTKFGJRNOF-ZDUSSCGKSA-N 0 0 319.386 1.695 40 0 DDABRN COc1ccccc1[C@@H]1CNCCN1C(=O)Cc1cccnc1 ZINC000257251870 407521309 /nfs/dbraw/zinc/52/13/09/407521309.db2.gz 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CC1=C(C(N)=O)C(c2cccc(Cl)c2)C(C(N)=O)=C(C)N1 ZINC000019418610 281658458 /nfs/dbraw/zinc/65/84/58/281658458.db2.gz QKCCTGKVQNGRML-UHFFFAOYSA-N 0 0 305.765 1.545 40 0 DDABRN CN1N[C@@H](c2cccs2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 ZINC000101130172 290316204 /nfs/dbraw/zinc/31/62/04/290316204.db2.gz JKAGYUJTJJTIEJ-HZSPNIEDSA-N 0 0 319.430 1.926 40 0 DDABRN Cc1cc(-c2nccnc2[C@@H]2CCCN2S(C)(=O)=O)n[nH]1 ZINC000257263602 301034235 /nfs/dbraw/zinc/03/42/35/301034235.db2.gz LQSBHDMHVMZSIC-NSHDSACASA-N 0 0 307.379 1.272 40 0 DDABRN COCC(=O)NCCc1nc(C(C)C)ncc1-c1cc(C)no1 ZINC000019123343 331578295 /nfs/dbraw/zinc/57/82/95/331578295.db2.gz NIHSQVLZVBDLQV-UHFFFAOYSA-N 0 0 318.377 1.869 40 0 DDABRN CCCn1nnnc1NCc1cc(OC)c(OC)cc1OC ZINC000007263340 333003222 /nfs/dbraw/zinc/00/32/22/333003222.db2.gz CKUVUIIBZPJAAB-UHFFFAOYSA-N 0 0 307.354 1.721 40 0 DDABRN COC(=O)[C@H]1CCC(=O)N(Cc2ccc(OC)cc2OC)C1 ZINC000143740611 340525813 /nfs/dbraw/zinc/52/58/13/340525813.db2.gz JKDWYEIFIMZSQY-LBPRGKRZSA-N 0 0 307.346 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