smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1[C@H](C)CN(C(=O)c2cccc(C#N)c2)C[C@H]1C ZINC000074557268 184997471 /nfs/dbraw/zinc/99/74/71/184997471.db2.gz VMMORTVKJNDJNP-ZIAGYGMSSA-N 0 0 301.390 1.739 10 30 DDEERN CN(c1nc(C(F)(F)F)ccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000078833182 185117953 /nfs/dbraw/zinc/11/79/53/185117953.db2.gz QRFKEZJCYVRWCU-SECBINFHSA-N 0 0 319.308 1.595 10 30 DDEERN CC(C)N(C)S(=O)(=O)Nc1ccc(C#CCCO)c(F)c1 ZINC000088083332 185239215 /nfs/dbraw/zinc/23/92/15/185239215.db2.gz DSCMRRLVAFPVRN-UHFFFAOYSA-N 0 0 314.382 1.557 10 30 DDEERN CC[C@@H](C#N)S(=O)(=O)Nc1ccc(C)c(C#CCCO)c1 ZINC000088485421 185253009 /nfs/dbraw/zinc/25/30/09/185253009.db2.gz OPSWZUYEYGQEHO-HNNXBMFYSA-N 0 0 306.387 1.773 10 30 DDEERN CC(C)[C@@H]1CCCN1S(=O)(=O)c1cccc(C#CCO)c1 ZINC000088851003 185266901 /nfs/dbraw/zinc/26/69/01/185266901.db2.gz AHHXRNLKEPTXHX-INIZCTEOSA-N 0 0 307.415 1.840 10 30 DDEERN COc1ccccc1OCC#CCNC(=O)c1cc(C)on1 ZINC000090730093 185311692 /nfs/dbraw/zinc/31/16/92/185311692.db2.gz FZNLICRQOOHJPJ-UHFFFAOYSA-N 0 0 300.314 1.804 10 30 DDEERN C#CCNCC(=O)Nc1c2ccccc2sc1C(=O)OC ZINC000092493229 185322212 /nfs/dbraw/zinc/32/22/12/185322212.db2.gz PQNVASNVLYAHMG-UHFFFAOYSA-N 0 0 302.355 1.849 10 30 DDEERN CN1CCN(C(=O)C[C@@H]2CSc3ccccc3O2)C[C@H]1C#N ZINC000333752315 530068538 /nfs/dbraw/zinc/06/85/38/530068538.db2.gz XZBSXPLERVCBAQ-CHWSQXEVSA-N 0 0 317.414 1.596 10 30 DDEERN CC(C)(C#N)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000070138328 190862565 /nfs/dbraw/zinc/86/25/65/190862565.db2.gz HQJUSGANWLWRIN-UHFFFAOYSA-N 0 0 311.382 1.434 10 30 DDEERN CCCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(C#N)ccc1C ZINC000070432140 190891665 /nfs/dbraw/zinc/89/16/65/190891665.db2.gz VDWOCYLVXCDIJG-LLVKDONJSA-N 0 0 309.391 1.060 10 30 DDEERN CN(c1nc2ccccc2cc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000071389825 190965152 /nfs/dbraw/zinc/96/51/52/190965152.db2.gz ZUZRLDGWLLHHSZ-ZDUSSCGKSA-N 0 0 301.371 1.730 10 30 DDEERN COCCN1C(=O)c2c(cc(OC)c(OC)c2OC)C1C#N ZINC000071682351 191007620 /nfs/dbraw/zinc/00/76/20/191007620.db2.gz JZEAVDMQMICULE-JTQLQIEISA-N 0 0 306.318 1.379 10 30 DDEERN Cn1cc([C@@H]2CCCN2S(=O)(=O)c2ccccc2C#N)cn1 ZINC000171433449 186160027 /nfs/dbraw/zinc/16/00/27/186160027.db2.gz NLFNGUPTUXWOKY-AWEZNQCLSA-N 0 0 316.386 1.818 10 30 DDEERN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3ccncc3)C2=O)cc1 ZINC000003579654 181037120 /nfs/dbraw/zinc/03/71/20/181037120.db2.gz KJCWFTVZDVRCHW-HDZGYNCQSA-N 0 0 324.340 1.891 10 30 DDEERN C[C@H](CC(=O)N[C@H]1CCCn2ncnc21)N1CCCCC1=O ZINC000328732819 222889782 /nfs/dbraw/zinc/88/97/82/222889782.db2.gz HJBORKHCXOWPJO-NEPJUHHUSA-N 0 0 305.382 1.861 10 30 DDEERN CCOCCN1CCN(C(=O)c2cccc(CC#N)c2)C[C@@H]1C ZINC000172220999 354254789 /nfs/dbraw/zinc/25/47/89/354254789.db2.gz HVZUUEJKKNVPOF-HNNXBMFYSA-N 0 0 315.417 1.935 10 30 DDEERN CN1CCN(C(=O)NCc2ccsc2)C[C@H]1c1ncc[nH]1 ZINC000328618050 354547532 /nfs/dbraw/zinc/54/75/32/354547532.db2.gz DIBOSVRPISCTMU-LBPRGKRZSA-N 0 0 305.407 1.874 10 30 DDEERN CCOC(=O)c1cn(CC=O)c(C(=O)OCC)c(Cl)c1=O ZINC000514265654 354687419 /nfs/dbraw/zinc/68/74/19/354687419.db2.gz LDPFBMANULMAOT-UHFFFAOYSA-N 0 0 315.709 1.054 10 30 DDEERN CN(Cc1cc(C#CCO)cs1)S(=O)(=O)CC(C)(C)C ZINC000080192728 192011135 /nfs/dbraw/zinc/01/11/35/192011135.db2.gz OADIEPAZJFAQMD-UHFFFAOYSA-N 0 0 315.460 1.900 10 30 DDEERN CCc1nn(C)cc1CNC(=O)N1CCC[C@H]1c1noc(C)n1 ZINC000329149211 222940707 /nfs/dbraw/zinc/94/07/07/222940707.db2.gz QHUBZWRQPWVGHW-ZDUSSCGKSA-N 0 0 318.381 1.925 10 30 DDEERN C[C@H](C(=O)N[C@H]1COc2ccccc2C1=O)N1CCOCC1 ZINC000329215058 222948663 /nfs/dbraw/zinc/94/86/63/222948663.db2.gz MCLGUOSVTROJRJ-YPMHNXCESA-N 0 0 304.346 1.308 10 30 DDEERN N#Cc1cccc(S(=O)(=O)NC[C@@H]2CCCC[C@H]2CO)c1 ZINC000089526365 192810191 /nfs/dbraw/zinc/81/01/91/192810191.db2.gz XOBILTGBSZTZGW-KBPBESRZSA-N 0 0 308.403 1.635 10 30 DDEERN C#CCOc1ccccc1NC(=O)N1CCC[C@@H]1C(=O)NC ZINC000188056236 200187011 /nfs/dbraw/zinc/18/70/11/200187011.db2.gz LEPRPZMYMRFHBR-CYBMUJFWSA-N 0 0 301.346 1.441 10 30 DDEERN C#CCSCCNC(=O)N1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000189211158 200364964 /nfs/dbraw/zinc/36/49/64/200364964.db2.gz MDPFYGOGBCDZFV-CQSZACIVSA-N 0 0 322.434 1.352 10 30 DDEERN Cc1ccc(N2CCC[C@@H](NC(=O)C3(O)CCOCC3)C2)nn1 ZINC000330020421 223063095 /nfs/dbraw/zinc/06/30/95/223063095.db2.gz WNLWOOMDUYKLCJ-CYBMUJFWSA-N 0 0 320.393 1.252 10 30 DDEERN O=C(NCCc1cscn1)c1ccncc1C#CCCO ZINC000091459744 193059412 /nfs/dbraw/zinc/05/94/12/193059412.db2.gz BYYYWZRPTMJHAY-UHFFFAOYSA-N 0 0 301.371 1.245 10 30 DDEERN N#CC1(S(=O)(=O)c2ccccc2Br)CC(O)C1 ZINC000091473527 193061810 /nfs/dbraw/zinc/06/18/10/193061810.db2.gz ZXRLSVDODJQVTQ-UHFFFAOYSA-N 0 0 316.176 1.640 10 30 DDEERN CC[C@H](C)c1ccc(S(=O)(=O)N2CCNC[C@@H]2C#N)cc1 ZINC000091750272 193101654 /nfs/dbraw/zinc/10/16/54/193101654.db2.gz GIOVGXGAQKANGQ-JSGCOSHPSA-N 0 0 307.419 1.686 10 30 DDEERN N#C[C@H]1CNCCN1Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000091748481 193100890 /nfs/dbraw/zinc/10/08/90/193100890.db2.gz PRSYXXYVBUVPDS-LBPRGKRZSA-N 0 0 303.753 1.687 10 30 DDEERN COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(CC#N)cc1 ZINC000092131152 193166067 /nfs/dbraw/zinc/16/60/67/193166067.db2.gz UNNFGXQMALSDLU-CYBMUJFWSA-N 0 0 308.359 1.079 10 30 DDEERN CC(=O)C[C@H]1CCCN1S(=O)(=O)c1cc(C#N)ccc1C ZINC000093467105 193256415 /nfs/dbraw/zinc/25/64/15/193256415.db2.gz XXQRUUUWKIKMQO-CQSZACIVSA-N 0 0 306.387 1.999 10 30 DDEERN N#CCCCOc1cccc([C@H]2NC(=O)[C@H]3COCCN32)c1 ZINC000093883970 193323157 /nfs/dbraw/zinc/32/31/57/193323157.db2.gz HVYVVJILFZFAOG-CABCVRRESA-N 0 0 301.346 1.198 10 30 DDEERN CC[C@@H]1CN(C(=O)c2csc(C#CCCO)c2)CCN1C ZINC000093975145 193332678 /nfs/dbraw/zinc/33/26/78/193332678.db2.gz TYTKPSUPZUIIPF-CQSZACIVSA-N 0 0 306.431 1.648 10 30 DDEERN CC(C)N[C@]1(C#N)CCC[C@H]1CCN(C)CCS(C)(=O)=O ZINC000094299480 193358073 /nfs/dbraw/zinc/35/80/73/193358073.db2.gz QYKJLWDIDNJBEQ-GJZGRUSLSA-N 0 0 315.483 1.413 10 30 DDEERN C[C@@](N)(C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C(F)(F)F ZINC000094233446 193352885 /nfs/dbraw/zinc/35/28/85/193352885.db2.gz RXNQCZFYGJJPHA-SNVBAGLBSA-N 0 0 302.212 1.685 10 30 DDEERN Cc1cc(C(=O)N2CCO[C@H]3CCC[C@H]32)sc1C#CCO ZINC000094534945 193377705 /nfs/dbraw/zinc/37/77/05/193377705.db2.gz LSRIRVZGKPLBKS-OLZOCXBDSA-N 0 0 305.399 1.794 10 30 DDEERN Cc1c(S(=O)(=O)N(C)c2ccc(C#N)cc2)c(N)nn1C ZINC000097831004 193763003 /nfs/dbraw/zinc/76/30/03/193763003.db2.gz QRZFTQRWLQHMSG-UHFFFAOYSA-N 0 0 305.363 1.008 10 30 DDEERN N#Cc1ccsc1NC(=O)CNC(=O)c1ccc(N)cc1 ZINC000040430671 183066275 /nfs/dbraw/zinc/06/62/75/183066275.db2.gz RZHKSDPAZVZZID-UHFFFAOYSA-N 0 0 300.343 1.570 10 30 DDEERN N#CC1CCN(C(=O)C2CCN(C(=O)C(F)(F)F)CC2)CC1 ZINC000041118355 183167145 /nfs/dbraw/zinc/16/71/45/183167145.db2.gz WPMROORBQRAHPH-UHFFFAOYSA-N 0 0 317.311 1.549 10 30 DDEERN CCCS(=O)(=O)N(C)Cc1cc(C#CCCO)cs1 ZINC000042401618 183264489 /nfs/dbraw/zinc/26/44/89/183264489.db2.gz QGOWLJSDXZCWPL-UHFFFAOYSA-N 0 0 301.433 1.654 10 30 DDEERN CCc1ccc(S(=O)(=O)N(CC)CC/C(N)=N/O)s1 ZINC000042453988 183271823 /nfs/dbraw/zinc/27/18/23/183271823.db2.gz JUSMIGGPMBKJRD-UHFFFAOYSA-N 0 0 305.425 1.458 10 30 DDEERN C[C@@H](C#N)CN(C)S(=O)(=O)c1ccc(C#CCCO)cc1 ZINC000042462286 183273709 /nfs/dbraw/zinc/27/37/09/183273709.db2.gz YOZYOPYYXJQLDA-ZDUSSCGKSA-N 0 0 306.387 1.201 10 30 DDEERN N/C(CCN(C(=O)c1ccc(Br)o1)C1CC1)=N/O ZINC000042547175 183282947 /nfs/dbraw/zinc/28/29/47/183282947.db2.gz UVZOTQMBVJHTKS-UHFFFAOYSA-N 0 0 316.155 1.783 10 30 DDEERN CNC(=O)[C@@H]1CCCCN1Cc1sccc1C#CCCO ZINC000043681202 183380122 /nfs/dbraw/zinc/38/01/22/183380122.db2.gz IDWDQNCQNSQFOZ-AWEZNQCLSA-N 0 0 306.431 1.583 10 30 DDEERN COc1ccc(Br)cc1NCC(=O)NCCC#N ZINC000049566850 183743015 /nfs/dbraw/zinc/74/30/15/183743015.db2.gz OCTMYHKXLVCFJR-UHFFFAOYSA-N 0 0 312.167 1.899 10 30 DDEERN N#CCCN(c1ccccc1)S(=O)(=O)c1cccnc1N ZINC000050634280 183792196 /nfs/dbraw/zinc/79/21/96/183792196.db2.gz JSQXGGOYTLUSGI-UHFFFAOYSA-N 0 0 302.359 1.773 10 30 DDEERN CCC[C@@H](C#N)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000109450516 194264841 /nfs/dbraw/zinc/26/48/41/194264841.db2.gz DCNGXJZMTYATHS-LBPRGKRZSA-N 0 0 313.448 1.747 10 30 DDEERN CC(C)n1c(=O)[nH]nc1SCc1ccccc1C#CCO ZINC000061606917 184177747 /nfs/dbraw/zinc/17/77/47/184177747.db2.gz MBABMXFWXAZKOX-UHFFFAOYSA-N 0 0 303.387 1.788 10 30 DDEERN CNc1cc(S(=O)(=O)N(C)c2ccc(C#N)cc2)ccn1 ZINC000061949059 184198382 /nfs/dbraw/zinc/19/83/82/184198382.db2.gz FGLHEZFMVZTBRF-UHFFFAOYSA-N 0 0 302.359 1.820 10 30 DDEERN O=C(NCCc1nccs1)c1cc(C#CCO)ccc1F ZINC000063140420 184273268 /nfs/dbraw/zinc/27/32/68/184273268.db2.gz LPERBPTXQQSERZ-UHFFFAOYSA-N 0 0 304.346 1.599 10 30 DDEERN O=S(=O)(NCc1ccsc1)c1ccc(C#CCCO)cc1 ZINC000063151486 184273644 /nfs/dbraw/zinc/27/36/44/184273644.db2.gz ZCYRLNNVUUGOFJ-UHFFFAOYSA-N 0 0 321.423 1.961 10 30 DDEERN O=S(=O)(NCc1ccsc1)c1cncc(C#CCCO)c1 ZINC000063151490 184273893 /nfs/dbraw/zinc/27/38/93/184273893.db2.gz UUENVFKZRRGYCV-UHFFFAOYSA-N 0 0 322.411 1.356 10 30 DDEERN C[C@H]1CC[C@H](C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)O1 ZINC000119683044 195017011 /nfs/dbraw/zinc/01/70/11/195017011.db2.gz MPWHTCOPFDZXAD-SMDDNHRTSA-N 0 0 311.345 1.704 10 30 DDEERN N#Cc1cc(Br)cn(CCC2OCCCO2)c1=O ZINC000289314150 220868182 /nfs/dbraw/zinc/86/81/82/220868182.db2.gz CYCQTNUMSAKIBP-UHFFFAOYSA-N 0 0 313.151 1.636 10 30 DDEERN CCSC1=C(N2CC2)C(=O)C(SCC)=C(N2CC2)C1=O ZINC000001743302 406677327 /nfs/dbraw/zinc/67/73/27/406677327.db2.gz WTFRCKHWHDNQIB-UHFFFAOYSA-N 0 0 310.444 1.699 10 30 DDEERN N#Cc1cc(S(=O)(=O)NC[C@H]2CCCC[C@H]2O)ccc1F ZINC000085987938 407107003 /nfs/dbraw/zinc/10/70/03/407107003.db2.gz GZMYHMVSVJZGQX-QMTHXVAHSA-N 0 0 312.366 1.527 10 30 DDEERN N#CC1(C(=O)N2CCC[C@H](Cn3cncn3)C2)CCCCC1 ZINC000126632882 407418260 /nfs/dbraw/zinc/41/82/60/407418260.db2.gz CSCHADKXRYDYSI-AWEZNQCLSA-N 0 0 301.394 1.991 10 30 DDEERN N#Cc1nn(-c2ccc(Br)cc2)nc1NCCO ZINC000256047686 407478886 /nfs/dbraw/zinc/47/88/86/407478886.db2.gz NZFKTRNPOPHVHF-UHFFFAOYSA-N 0 0 308.139 1.306 10 30 DDEERN C#CCOCCC(=O)N1CCC[C@H](Cn2nc(C)nc2C)C1 ZINC000152210617 407586824 /nfs/dbraw/zinc/58/68/24/407586824.db2.gz 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/nfs/dbraw/zinc/59/40/09/408594009.db2.gz LDSBUYYLJPRFMQ-CQSZACIVSA-N 0 0 310.361 1.826 10 30 DDEERN CS(=O)(=O)C1(CNc2cccc(F)c2C#N)CCOCC1 ZINC000301342515 410701951 /nfs/dbraw/zinc/70/19/51/410701951.db2.gz GWPMFYYGGBMWMH-UHFFFAOYSA-N 0 0 312.366 1.703 10 30 DDEERN CC(C)c1nc2n(n1)C[C@@H](NC(=O)C1(C#N)CCOCC1)CC2 ZINC000172418422 221767682 /nfs/dbraw/zinc/76/76/82/221767682.db2.gz YMDMISPCUUIZOL-LBPRGKRZSA-N 0 0 317.393 1.153 10 30 DDEERN Cc1cc(C)cc(N(CCC#N)C(=O)CSC[C@@H](O)CO)c1 ZINC000177428693 221850194 /nfs/dbraw/zinc/85/01/94/221850194.db2.gz YVGYYJWFYKRJAO-HNNXBMFYSA-N 0 0 322.430 1.637 10 30 DDEERN C=CCNC(=O)NC(=O)[C@H](C)N1CCCc2c(N)cccc21 ZINC000261738468 222256690 /nfs/dbraw/zinc/25/66/90/222256690.db2.gz IDMQDNWVWZVDBC-NSHDSACASA-N 0 0 302.378 1.422 10 30 DDEERN Cn1nnc(CNC(=O)[C@@H]2CCCO[C@H]2c2ccccc2)n1 ZINC000330222162 294633629 /nfs/dbraw/zinc/63/36/29/294633629.db2.gz ROMXQYAAWAWUML-OCCSQVGLSA-N 0 0 301.350 1.835 10 30 DDEERN N#CCS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)CC1 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CN(CC(C)(C)C)S(=O)(=O)c1cncc(C#CCCO)c1 ZINC000045091897 183481238 /nfs/dbraw/zinc/48/12/38/183481238.db2.gz YAOPOYHHXHFUPY-UHFFFAOYSA-N 0 0 310.419 1.482 10 30 DDEERN COC(=O)CCCS(=O)(=O)NC1(C#N)CCCCCCC1 ZINC000049062096 183708108 /nfs/dbraw/zinc/70/81/08/183708108.db2.gz JJHWMRJMWDNJCO-UHFFFAOYSA-N 0 0 316.423 1.866 10 30 DDEERN CCCN1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1 ZINC000109346775 194259742 /nfs/dbraw/zinc/25/97/42/194259742.db2.gz HZSFPOWABRSZSE-UHFFFAOYSA-N 0 0 311.382 1.414 10 30 DDEERN C=CCN[C@H](C#N)c1cc(Cl)c(OCC(N)=O)c(OC)c1 ZINC000051960001 183843479 /nfs/dbraw/zinc/84/34/79/183843479.db2.gz FFYGEOPQXXIOCL-LLVKDONJSA-N 0 0 309.753 1.553 10 30 DDEERN Cc1nc(CN2CCCN(C(=O)C3(C#N)CCCC3)CC2)no1 ZINC000110024154 194304576 /nfs/dbraw/zinc/30/45/76/194304576.db2.gz SGNQXCZXGPLKSB-UHFFFAOYSA-N 0 0 317.393 1.496 10 30 DDEERN O=C1C(Br)=C[C@H]2[C@@H]1[C@@H]1C=C[C@@]2(Br)C1=O ZINC000000966686 296313436 /nfs/dbraw/zinc/31/34/36/296313436.db2.gz QPIIZGUQJCFMDJ-CIXYTLPCSA-N 0 0 317.964 1.983 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/nfs/dbraw/zinc/20/16/10/408201610.db2.gz NUDNTEKWCIBLSV-CJNGLKHVSA-N 0 0 313.401 1.451 10 30 DDEERN C[C@H](NC(=O)C(=O)Nc1ccn(CCC#N)n1)C1CCCC1 ZINC000175873031 408227235 /nfs/dbraw/zinc/22/72/35/408227235.db2.gz YIFHCTQJHUAPGG-NSHDSACASA-N 0 0 303.366 1.430 10 30 DDEERN N#Cc1cccc(CS(=O)(=O)N[C@@H]2CCCCC[C@@H]2O)c1 ZINC000136007726 162114844 /nfs/dbraw/zinc/11/48/44/162114844.db2.gz GMZYOQUXLKIDHY-CABCVRRESA-N 0 0 308.403 1.671 10 30 DDEERN C[C@@H]1CN(c2ncc(C#N)cc2Cl)C[C@@H]1N1CCOCC1 ZINC000176706028 408419743 /nfs/dbraw/zinc/41/97/43/408419743.db2.gz VLJMVJYSURIPHD-RISCZKNCSA-N 0 0 306.797 1.764 10 30 DDEERN C[C@@H](Cc1cccc(F)c1)Nc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000301306293 410696874 /nfs/dbraw/zinc/69/68/74/410696874.db2.gz YRAGKFAWDIPXLU-JTQLQIEISA-N 0 0 316.336 1.138 10 30 DDEERN C#CCNC(=O)CNc1cc(C(=O)NC2CC2)c2ccccc2n1 ZINC000302731922 410853454 /nfs/dbraw/zinc/85/34/54/410853454.db2.gz MQAJXLWFIDEGEM-UHFFFAOYSA-N 0 0 322.368 1.288 10 30 DDEERN C[C@H]1C[C@H](O)CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1 ZINC000401676858 418766009 /nfs/dbraw/zinc/76/60/09/418766009.db2.gz IWIWACSAQCYLGW-ONGXEEELSA-N 0 0 314.794 1.603 10 30 DDEERN N#CCc1c(N)ccc([N+](=O)[O-])c1I ZINC000575717176 422313458 /nfs/dbraw/zinc/31/34/58/422313458.db2.gz SHRKGSQFKGXCNM-UHFFFAOYSA-N 0 0 303.059 1.848 10 30 DDEERN CN1C(=O)C[C@@H](C(=O)Nc2nc[nH]n2)[C@H]1c1ccc(F)cc1 ZINC000089485593 332070728 /nfs/dbraw/zinc/07/07/28/332070728.db2.gz BUTOOCHABITGBY-ZYHUDNBSSA-N 0 0 303.297 1.751 10 30 DDEERN CC(=O)ON[C@@H](C(=O)N1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000584591244 337373433 /nfs/dbraw/zinc/37/34/33/337373433.db2.gz YDEHXIYLUNASGM-CYBMUJFWSA-N 0 0 307.306 1.326 10 30 DDEERN C#CCSCCNC(=O)N1CCC[C@@H]1C(=O)N(CC)CC ZINC000175218105 697395276 /nfs/dbraw/zinc/39/52/76/697395276.db2.gz HFDAKCJBMSFVSA-CYBMUJFWSA-N 0 0 311.451 1.395 10 30 DDEERN C[C@H](C#N)NC(=O)/C=C\c1ccc(I)o1 ZINC000255090758 698412100 /nfs/dbraw/zinc/41/21/00/698412100.db2.gz KYMGFAQXPWLUEH-YSCPKTQFSA-N 0 0 316.098 1.926 10 30 DDEERN O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@@H]1CCc2n[nH]nc2C1 ZINC000329028238 698750344 /nfs/dbraw/zinc/75/03/44/698750344.db2.gz KMDAWKWVWUTHOS-RXMQYKEDSA-N 0 0 315.259 1.203 10 30 DDEERN COCC1CC(NS(=O)(=O)c2cc(C#N)ccc2Cl)C1 ZINC000713972936 699268798 /nfs/dbraw/zinc/26/87/98/699268798.db2.gz RJBQSJVOUIJULD-UHFFFAOYSA-N 0 0 314.794 1.915 10 30 DDEERN N#Cc1cc(Cl)ccc1NCC[C@H]1CNCCS1(=O)=O ZINC000721814748 699315544 /nfs/dbraw/zinc/31/55/44/699315544.db2.gz QJOANNHVCSHIFO-LBPRGKRZSA-N 0 0 313.810 1.400 10 30 DDEERN Cc1cc(C#N)nc(NC[C@@H]2CCCO[C@H]2c2nccn2C)n1 ZINC000858007898 704659411 /nfs/dbraw/zinc/65/94/11/704659411.db2.gz CTCRTCYJDGTZPZ-GXTWGEPZSA-N 0 0 312.377 1.970 10 30 DDEERN CC(=O)N1CCO[C@H]2CCN(c3ccc(C#N)cc3F)C[C@@H]21 ZINC000886051497 708689363 /nfs/dbraw/zinc/68/93/63/708689363.db2.gz GYWHTJGTXZSLCF-HOTGVXAUSA-N 0 0 303.337 1.523 10 30 DDEERN C=CCN(CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])C(C)=O ZINC000096775016 185387218 /nfs/dbraw/zinc/38/72/18/185387218.db2.gz BYTJRZZTCMKBQW-UHFFFAOYSA-N 0 0 307.306 1.576 10 30 DDEERN CCOCCN1CCN(C(=O)c2c[nH]c(C#N)c2)C[C@@H]1CC ZINC000181301027 199278922 /nfs/dbraw/zinc/27/89/22/199278922.db2.gz LAJSXDBOARKGOQ-HNNXBMFYSA-N 0 0 304.394 1.459 10 30 DDEERN N#Cc1ccc(NC(=O)[C@@H]2COCCN2)c(Br)c1 ZINC000088358853 185246962 /nfs/dbraw/zinc/24/69/62/185246962.db2.gz ZTSAKVVMZQFSBG-NSHDSACASA-N 0 0 310.151 1.248 10 30 DDEERN CCOC(=O)COc1cccc(NS(=O)(=O)[C@@H](C)C#N)c1 ZINC000088477368 185252580 /nfs/dbraw/zinc/25/25/80/185252580.db2.gz OMVOHIUMDGLNFB-JTQLQIEISA-N 0 0 312.347 1.282 10 30 DDEERN CC[C@H](C#N)S(=O)(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000088485852 185253003 /nfs/dbraw/zinc/25/30/03/185253003.db2.gz IDHANWZDJPJKBA-CQSZACIVSA-N 0 0 309.391 1.567 10 30 DDEERN Cc1ccccc1S(=O)(=O)NCc1ccc(C#CCO)s1 ZINC000088716535 185262986 /nfs/dbraw/zinc/26/29/86/185262986.db2.gz GTRXLQUVTFRXQN-UHFFFAOYSA-N 0 0 321.423 1.879 10 30 DDEERN CCc1nc(C)c(CNC(=O)N2CCC(C#N)(N(C)C)CC2)o1 ZINC000330203268 529721153 /nfs/dbraw/zinc/72/11/53/529721153.db2.gz APIHAFBLVZGKKR-UHFFFAOYSA-N 0 0 319.409 1.879 10 30 DDEERN C[C@@H](C#N)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000070135792 190861358 /nfs/dbraw/zinc/86/13/58/190861358.db2.gz KBFRRAPZOLSFPA-NSHDSACASA-N 0 0 313.810 1.558 10 30 DDEERN N#CCN(Cc1ccccc1)S(=O)(=O)c1c[nH]ccc1=O ZINC000071223576 190945551 /nfs/dbraw/zinc/94/55/51/190945551.db2.gz BSBSQRZRFHEURC-UHFFFAOYSA-N 0 0 303.343 1.089 10 30 DDEERN N#Cc1cc2ccccc2nc1NC[C@H]1CCS(=O)(=O)C1 ZINC000071385812 190965225 /nfs/dbraw/zinc/96/52/25/190965225.db2.gz IVINOPUANPDCCC-LLVKDONJSA-N 0 0 301.371 1.953 10 30 DDEERN CN(CCC#N)C(=O)CCS(=O)(=O)c1cccc(Cl)c1 ZINC000084253816 192417762 /nfs/dbraw/zinc/41/77/62/192417762.db2.gz JKTFZMUAYHRADB-UHFFFAOYSA-N 0 0 314.794 1.876 10 30 DDEERN CC(C)(C)OC(=O)[C@@H](C(=O)[O-])[C@@H]([NH3+])Cc1cccc(C#N)c1 ZINC000071613335 190994594 /nfs/dbraw/zinc/99/45/94/190994594.db2.gz APYXBKWRINPUOW-QWHCGFSZSA-N 0 0 304.346 1.471 10 30 DDEERN CN(CC(=O)c1ccc(O)c(O)c1)C(=O)c1ccc(C#N)cc1 ZINC000034645052 352293202 /nfs/dbraw/zinc/29/32/02/352293202.db2.gz VQZUIXHWKHNCDU-UHFFFAOYSA-N 0 0 310.309 1.924 10 30 DDEERN O=C(CCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000142297627 354143982 /nfs/dbraw/zinc/14/39/82/354143982.db2.gz NBSKLACMJQNRED-UHFFFAOYSA-N 0 0 319.313 1.507 10 30 DDEERN Cc1nc2c(s1)CCC[C@@H]2CNC(=O)N[C@@H]1CCN(C)C1=O ZINC000328616665 354546890 /nfs/dbraw/zinc/54/68/90/354546890.db2.gz BZIBFZJMEAQWBQ-GHMZBOCLSA-N 0 0 322.434 1.606 10 30 DDEERN N#Cc1cccc(C(=O)Nc2ccc3c(=O)[nH][nH]c(=O)c3c2)c1 ZINC000074859243 191373856 /nfs/dbraw/zinc/37/38/56/191373856.db2.gz MFONEUMIKGGUSF-UHFFFAOYSA-N 0 0 306.281 1.753 10 30 DDEERN O=C(N[C@H]1CCOC2(CCC2)C1)N1CCC[C@@](F)(CO)C1 ZINC000329302155 222960273 /nfs/dbraw/zinc/96/02/73/222960273.db2.gz WQULPZCJMCZIKZ-JSGCOSHPSA-N 0 0 300.374 1.799 10 30 DDEERN N#CC1(NC(=O)CN2CCN(Cc3ccon3)CC2)CCC1 ZINC000329509351 222987691 /nfs/dbraw/zinc/98/76/91/222987691.db2.gz XGGTZKQJSSCESW-UHFFFAOYSA-N 0 0 303.366 1.195 10 30 DDEERN N#Cc1ccc(S(=O)(=O)NCC2(O)CCCCC2)c(N)c1 ZINC000087010615 192610411 /nfs/dbraw/zinc/61/04/11/192610411.db2.gz XYWVRGTVYPJCOH-UHFFFAOYSA-N 0 0 309.391 1.114 10 30 DDEERN N#Cc1nc(NC2CCC3(CC2)OCCO3)ccc1[N+](=O)[O-] ZINC000302745965 283251034 /nfs/dbraw/zinc/25/10/34/283251034.db2.gz SRSSIPRTAOTMOA-UHFFFAOYSA-N 0 0 304.306 1.959 10 30 DDEERN C[C@H](C(=O)N[C@H]1CCCN(c2cnn(C)c2)C1)N1CCOCC1 ZINC000329747048 223022479 /nfs/dbraw/zinc/02/24/79/223022479.db2.gz ZCSHHHWBHVDFEY-KGLIPLIRSA-N 0 0 321.425 1.066 10 30 DDEERN C=C[C@](C)(CC)C(=O)N[C@@H]1CCCN(c2cc(C)nn2C)C1=O ZINC000188737592 200297209 /nfs/dbraw/zinc/29/72/09/200297209.db2.gz QCUNHEIBZLRURB-CXAGYDPISA-N 0 0 318.421 1.942 10 30 DDEERN CCn1cc([C@H]2OCC[C@@H]2NC(=O)c2csc(=O)[nH]2)cn1 ZINC000329984194 223057377 /nfs/dbraw/zinc/05/73/77/223057377.db2.gz QDSZLJPBUMAFNL-GXSJLCMTSA-N 0 0 308.363 1.900 10 30 DDEERN CN(C)C1(C#N)CCN(C([O-])=[NH+][C@H]2CCc3c[nH]nc3C2)CC1 ZINC000330044212 223067983 /nfs/dbraw/zinc/06/79/83/223067983.db2.gz FOLHIIBBTPRPTP-ZDUSSCGKSA-N 0 0 316.409 1.101 10 30 DDEERN COC(=O)C[C@@H](NC(=O)c1ccnc(C#N)c1)c1ccccc1 ZINC000195113343 201341415 /nfs/dbraw/zinc/34/14/15/201341415.db2.gz SVJBKIBGDSQYBQ-OAHLLOKOSA-N 0 0 309.325 1.987 10 30 DDEERN N#C[C@@H]1CNCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000091750472 193100968 /nfs/dbraw/zinc/10/09/68/193100968.db2.gz NPUOIZGLEJJSRR-SNVBAGLBSA-N 0 0 320.201 1.479 10 30 DDEERN CCCN(CC(=O)OC)S(=O)(=O)c1ccc(CC#N)cc1 ZINC000092131785 193166529 /nfs/dbraw/zinc/16/65/29/193166529.db2.gz QTVZEXXHGYRNHB-UHFFFAOYSA-N 0 0 310.375 1.326 10 30 DDEERN N#CCc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1 ZINC000092132250 193166878 /nfs/dbraw/zinc/16/68/78/193166878.db2.gz DWMFKXFHZBBACN-UHFFFAOYSA-N 0 0 322.308 1.610 10 30 DDEERN COc1cc(C)c(N)cc1S(=O)(=O)N(CCC#N)C(C)C ZINC000094512202 193376501 /nfs/dbraw/zinc/37/65/01/193376501.db2.gz FPUJYVVAKGUPEI-UHFFFAOYSA-N 0 0 311.407 1.899 10 30 DDEERN Cc1cc(C(=O)NCCc2ccccn2)sc1C#CCO ZINC000094533546 193377619 /nfs/dbraw/zinc/37/76/19/193377619.db2.gz MXUWLASBMDUEEE-UHFFFAOYSA-N 0 0 300.383 1.768 10 30 DDEERN Cc1cc(C(=O)N[C@H](C)Cn2ccnc2)sc1C#CCO ZINC000094534539 193377634 /nfs/dbraw/zinc/37/76/34/193377634.db2.gz TXGHZLYTJFDHQF-GFCCVEGCSA-N 0 0 303.387 1.415 10 30 DDEERN O=C(Cc1cccc(F)c1F)Nc1ncc(C#CCO)s1 ZINC000094713735 193392814 /nfs/dbraw/zinc/39/28/14/193392814.db2.gz CKMBJOHSUAPVEL-UHFFFAOYSA-N 0 0 308.309 1.946 10 30 DDEERN COc1ccc(C#CCNC(=O)c2ccc([N+](=O)[O-])o2)cc1 ZINC000096345251 193614344 /nfs/dbraw/zinc/61/43/44/193614344.db2.gz SGOKEFSLXCUIGJ-UHFFFAOYSA-N 0 0 300.270 1.978 10 30 DDEERN COc1ccc(CC(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1 ZINC000096348060 193615107 /nfs/dbraw/zinc/61/51/07/193615107.db2.gz FCAUSJGHIAJOSZ-UHFFFAOYSA-N 0 0 322.364 1.505 10 30 DDEERN C#CCNC(=O)[C@@H](C)Oc1ccc(Br)cc1CO ZINC000020483002 182223133 /nfs/dbraw/zinc/22/31/33/182223133.db2.gz KOUBZFPBJUEEJZ-SECBINFHSA-N 0 0 312.163 1.458 10 30 DDEERN N#Cc1cccc(S(=O)(=O)Nc2ccc(CCO)cc2)c1 ZINC000040715618 183122626 /nfs/dbraw/zinc/12/26/26/183122626.db2.gz HSNMMLJJHXYGSG-UHFFFAOYSA-N 0 0 302.355 1.894 10 30 DDEERN N#CCN(CC#N)c1ncnc(Nc2ccc(F)cc2F)c1N ZINC000040736868 183126813 /nfs/dbraw/zinc/12/68/13/183126813.db2.gz ZRBGPZSOZABLOF-UHFFFAOYSA-N 0 0 315.287 1.934 10 30 DDEERN CCN(C[C@H](C)C#N)S(=O)(=O)c1ccc(C#CCO)cc1 ZINC000042449097 183271924 /nfs/dbraw/zinc/27/19/24/183271924.db2.gz LCYYVRUOGBUEDL-CYBMUJFWSA-N 0 0 306.387 1.201 10 30 DDEERN CNC(=O)[C@H]1CCCCN1Cc1ccc(C#CCCO)s1 ZINC000043679870 183380043 /nfs/dbraw/zinc/38/00/43/183380043.db2.gz CTCIIDSSAQIGTL-OAHLLOKOSA-N 0 0 306.431 1.583 10 30 DDEERN C=CCN(CC=C)C(=O)CN1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000105891371 194158987 /nfs/dbraw/zinc/15/89/87/194158987.db2.gz LWHQXPOQUKAWQN-MRXNPFEDSA-N 0 0 318.421 1.093 10 30 DDEERN C[C@H]1CCC[C@@](CO)(NS(=O)(=O)c2cccc(C#N)c2)C1 ZINC000053108293 183888096 /nfs/dbraw/zinc/88/80/96/183888096.db2.gz UJTXIPGTBSZUKV-SWLSCSKDSA-N 0 0 308.403 1.778 10 30 DDEERN COc1cc(Br)c([C@@H](C#N)NCCO)cc1OC ZINC000053708117 183910417 /nfs/dbraw/zinc/91/04/17/183910417.db2.gz SHVGGVNDVAKDBG-SNVBAGLBSA-N 0 0 315.167 1.613 10 30 DDEERN COC(=O)c1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 ZINC000058822397 184129261 /nfs/dbraw/zinc/12/92/61/184129261.db2.gz OWPCBAJBQBPZGS-LZYBPNLTSA-N 0 0 303.343 1.900 10 30 DDEERN CCC[C@@H]1CC[C@@H](C#N)[C@H](N2CCN(S(C)(=O)=O)CC2)C1 ZINC000062084083 184205143 /nfs/dbraw/zinc/20/51/43/184205143.db2.gz OHSYVABQHZMSCY-QLFBSQMISA-N 0 0 313.467 1.672 10 30 DDEERN N#C[C@@H]1CCC[C@H]1NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000061889621 184192401 /nfs/dbraw/zinc/19/24/01/184192401.db2.gz QYAFAOOFKPXMHG-GZMMTYOYSA-N 0 0 313.310 1.704 10 30 DDEERN C[C@H](CC#N)N(C)S(=O)(=O)c1cccc(C#CCCO)c1 ZINC000063098123 184270468 /nfs/dbraw/zinc/27/04/68/184270468.db2.gz COWVMRZWEHELKJ-CYBMUJFWSA-N 0 0 306.387 1.343 10 30 DDEERN C[C@H](CC#N)N(C)C(=O)c1cc(Cl)c(NN)c([N+](=O)[O-])c1 ZINC000063098534 184270758 /nfs/dbraw/zinc/27/07/58/184270758.db2.gz FEXVMUQTEFMUOV-SSDOTTSWSA-N 0 0 311.729 1.908 10 30 DDEERN Cc1ccc(S(=O)(=O)OC[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012174304 406836523 /nfs/dbraw/zinc/83/65/23/406836523.db2.gz ZOLPVKDOMCUHFG-LLVKDONJSA-N 0 0 304.389 1.135 10 30 DDEERN CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccc(C)o2)cc1 ZINC000254441723 407464163 /nfs/dbraw/zinc/46/41/63/407464163.db2.gz SHCUWMVABZLOCA-UHFFFAOYSA-N 0 0 321.358 1.859 10 30 DDEERN CC[C@@H](NC(=O)Cn1cnc(C#N)n1)c1cccc([N+](=O)[O-])c1 ZINC000178665600 407537349 /nfs/dbraw/zinc/53/73/49/407537349.db2.gz BIEKFEBATDKRLL-GFCCVEGCSA-N 0 0 314.305 1.325 10 30 DDEERN CN(C)[C@@H](Cc1ccccc1)C(=O)Nc1ccn(CCC#N)n1 ZINC000117712417 407853105 /nfs/dbraw/zinc/85/31/05/407853105.db2.gz WBHVDLKHJQAMOC-HNNXBMFYSA-N 0 0 311.389 1.908 10 30 DDEERN CC#CCNC(=O)[C@H](NC(=O)c1ccccc1OC)C(C)C ZINC000121473866 408221066 /nfs/dbraw/zinc/22/10/66/408221066.db2.gz BLWGOYVBQQIYJU-OAHLLOKOSA-N 0 0 302.374 1.589 10 30 DDEERN C#CCOc1ccc(C(=O)NC[C@H](C)N2CCOCC2)cc1 ZINC000160205793 408463663 /nfs/dbraw/zinc/46/36/63/408463663.db2.gz QRTUHEWEEZQGHN-AWEZNQCLSA-N 0 0 302.374 1.149 10 30 DDEERN N#Cc1ccc(Cl)cc1NC(=O)CSC[C@@H](O)CO ZINC000177412933 408607749 /nfs/dbraw/zinc/60/77/49/408607749.db2.gz XHSMUDVKVRQMHH-JTQLQIEISA-N 0 0 300.767 1.237 10 30 DDEERN CCCCN1CCOC[C@H]1C(=O)NCc1ccc(C#N)cc1 ZINC000184424542 408612335 /nfs/dbraw/zinc/61/23/35/408612335.db2.gz PMHARAAEXXMBRJ-INIZCTEOSA-N 0 0 301.390 1.675 10 30 DDEERN C[C@@H](SC[C@@H](O)CO)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000177429273 408613416 /nfs/dbraw/zinc/61/34/16/408613416.db2.gz QGSOXSKDOMXKRS-KCJUWKMLSA-N 0 0 314.794 1.625 10 30 DDEERN C#CCNC(=O)c1ccc(NC[C@]2(O)CC[C@@H]2SCC)nc1 ZINC000301474819 410725728 /nfs/dbraw/zinc/72/57/28/410725728.db2.gz AKCFWOYBEIPBOT-XJKSGUPXSA-N 0 0 319.430 1.503 10 30 DDEERN C=CCOc1cc(OC)ccc1C(=O)N1CCCNC(=O)[C@H]1C ZINC000189245038 222040472 /nfs/dbraw/zinc/04/04/72/222040472.db2.gz UBTSSZBCPNGHNH-GFCCVEGCSA-N 0 0 318.373 1.611 10 30 DDEERN CCOc1cc(/C=N/O)ccc1OCC(=O)N1CCOCC1 ZINC000226364116 222205725 /nfs/dbraw/zinc/20/57/25/222205725.db2.gz FROCCIAWLIPWOU-MHWRWJLKSA-N 0 0 308.334 1.131 10 30 DDEERN N#Cc1ccc(CN2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)cc1F ZINC000299746095 229389892 /nfs/dbraw/zinc/38/98/92/229389892.db2.gz VGIMBLKFOZTBFW-GHMZBOCLSA-N 0 0 315.270 1.793 10 30 DDEERN CN1C(=O)CC[C@@H](Nc2ccc(C#N)cc2Br)C1=O ZINC000213352956 277007505 /nfs/dbraw/zinc/00/75/05/277007505.db2.gz LUOOUIIZZAYJLX-LLVKDONJSA-N 0 0 322.162 1.880 10 30 DDEERN CCN(C[C@H](C)C#N)C(=O)CN1CCCC[C@@H]1c1cn[nH]c1 ZINC000114483481 332327543 /nfs/dbraw/zinc/32/75/43/332327543.db2.gz JPPHLTHWWRCUGF-UKRRQHHQSA-N 0 0 303.410 1.945 10 30 DDEERN C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CNC(=O)C1 ZINC000194832824 340596516 /nfs/dbraw/zinc/59/65/16/340596516.db2.gz KFZTUJHQOWYCCO-GFCCVEGCSA-N 0 0 303.318 1.246 10 30 DDEERN N#Cc1ccc(F)c(CN2C[C@@H](C(N)=O)[C@H](C(F)(F)F)C2)c1 ZINC000299744827 534785316 /nfs/dbraw/zinc/78/53/16/534785316.db2.gz QCHGTEMSRMMBEO-GHMZBOCLSA-N 0 0 315.270 1.793 10 30 DDEERN CC(=O)Nc1c[nH]nc1[C@@H]1CCCN([C@H](C)c2nnnn2C)C1 ZINC000329925509 528746859 /nfs/dbraw/zinc/74/68/59/528746859.db2.gz VLTZKFNXVHZQJO-MWLCHTKSSA-N 0 0 318.385 1.482 10 30 DDEERN COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C#N)s2)C[C@@H]1C ZINC000230343397 697782918 /nfs/dbraw/zinc/78/29/18/697782918.db2.gz OMMGSMQNGWZUBS-WPRPVWTQSA-N 0 0 314.388 1.049 10 30 DDEERN CO[C@@H]1CN(c2nc3c(cc2C#N)CCC3)C[C@H]1c1cn(C)nn1 ZINC000886079882 708694276 /nfs/dbraw/zinc/69/42/76/708694276.db2.gz AQBZELRTJYILIG-XJKSGUPXSA-N 0 0 324.388 1.189 10 30 DDEERN C[C@@H](NC(=O)c1cnns1)c1cccc(C#CCCO)c1 ZINC000087475504 185225885 /nfs/dbraw/zinc/22/58/85/185225885.db2.gz LPCCTIUVNRNOKT-LLVKDONJSA-N 0 0 301.371 1.763 10 30 DDEERN N#Cc1c(NC(=O)[C@@H]2COCCN2)sc2c1CCCCC2 ZINC000088371818 185247275 /nfs/dbraw/zinc/24/72/75/185247275.db2.gz GWKHCORKVCBDJG-LBPRGKRZSA-N 0 0 305.403 1.816 10 30 DDEERN C=CCN(CC=C)S(=O)(=O)c1ccc(F)c(CO)c1F ZINC000088873478 185267754 /nfs/dbraw/zinc/26/77/54/185267754.db2.gz FZNXZEJSSLVJCX-UHFFFAOYSA-N 0 0 303.330 1.820 10 30 DDEERN COCC(=O)NCC#CCOc1cccc2c1OC(C)(C)C2 ZINC000090733234 185311677 /nfs/dbraw/zinc/31/16/77/185311677.db2.gz JEFVMCGYZIXLES-UHFFFAOYSA-N 0 0 303.358 1.545 10 30 DDEERN Cc1cc(C(=O)N2CC(C(=O)Nc3ccccc3C#N)C2)no1 ZINC000070810992 190918704 /nfs/dbraw/zinc/91/87/04/190918704.db2.gz ZHLQVQOQZQHWFK-UHFFFAOYSA-N 0 0 310.313 1.565 10 30 DDEERN N#CCCn1ncc(Br)c(Br)c1=O ZINC000022152845 352176194 /nfs/dbraw/zinc/17/61/94/352176194.db2.gz ZVZUBSXPOQQHGB-UHFFFAOYSA-N 0 0 306.945 1.682 10 30 DDEERN CCn1cc([C@H]2CN(C(=O)c3ccc(C#N)cn3)CCO2)cn1 ZINC000191733847 354288135 /nfs/dbraw/zinc/28/81/35/354288135.db2.gz OMWDSVPQJGPHEM-OAHLLOKOSA-N 0 0 311.345 1.383 10 30 DDEERN CN1CCN(C(=O)NC[C@@H]2CCCCO2)C[C@H]1c1ncc[nH]1 ZINC000328640554 354557096 /nfs/dbraw/zinc/55/70/96/354557096.db2.gz XLGNSZVGMQMLAM-STQMWFEESA-N 0 0 307.398 1.181 10 30 DDEERN CCn1cnnc1[C@@H]1CN([C@H](C)C(=O)NC2CCCC2)CCO1 ZINC000328641233 354557246 /nfs/dbraw/zinc/55/72/46/354557246.db2.gz QMWDLXVJJORXMK-OCCSQVGLSA-N 0 0 321.425 1.959 10 30 DDEERN CC(C)(C)CS(=O)(=O)NCc1ccc(C#CCCO)cc1 ZINC000080192595 192011363 /nfs/dbraw/zinc/01/13/63/192011363.db2.gz KQVQPIPIYCLMJG-UHFFFAOYSA-N 0 0 309.431 1.886 10 30 DDEERN COC[C@H](NC(=O)N1CC(O)(C2CC2)C1)c1ccc(F)cc1 ZINC000329584614 222997381 /nfs/dbraw/zinc/99/73/81/222997381.db2.gz XXORJXBAFBQMSY-AWEZNQCLSA-N 0 0 308.353 1.884 10 30 DDEERN N#C[C@@H]1CCC[C@H]1NC(=O)N[C@@H]1CCO[C@H]1c1ccc(=O)[nH]c1 ZINC000329991975 223059581 /nfs/dbraw/zinc/05/95/81/223059581.db2.gz KDLWEPXJHNAWMF-ZGFBFQLVSA-N 0 0 316.361 1.813 10 30 DDEERN O=C(C[C@@H]1CCCO1)NC[C@@H]1C[C@H](F)CN1c1cccnn1 ZINC000329981397 223057574 /nfs/dbraw/zinc/05/75/74/223057574.db2.gz NDRBUEJDKITJGC-AVGNSLFASA-N 0 0 308.357 1.919 10 30 DDEERN Cc1cc(C)n2nc(CC(=O)NC[C@]3(O)CCSC3)nc2n1 ZINC000330003104 223061119 /nfs/dbraw/zinc/06/11/19/223061119.db2.gz ZKTDHJMADBLNAK-CQSZACIVSA-N 0 0 321.406 1.108 10 30 DDEERN C[C@H](C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2)N1CCOCC1 ZINC000330117478 223076498 /nfs/dbraw/zinc/07/64/98/223076498.db2.gz 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/nfs/dbraw/zinc/69/79/10/696697910.db2.gz DRGXZCXXHLGKQR-MRVPVSSYSA-N 0 0 315.782 1.232 10 30 DDEERN C[C@H](O)CN1CCN(C(=O)c2ccccc2OCC#N)C[C@@H]1C ZINC000246915894 698357358 /nfs/dbraw/zinc/35/73/58/698357358.db2.gz YPGKLQNICXWMLF-KBPBESRZSA-N 0 0 317.389 1.116 10 30 DDEERN CN1C(=O)C[C@@H](CNc2nccnc2C#N)[C@@H]1c1cccnc1 ZINC000886044999 708688128 /nfs/dbraw/zinc/68/81/28/708688128.db2.gz VPEACJKNTOZJDH-WFASDCNBSA-N 0 0 308.345 1.375 10 30 DDEERN Cn1ccnc1[C@H]1[C@H](NC(=O)C#CC(C)(C)C)CCC(=O)N1C ZINC000886085034 708695373 /nfs/dbraw/zinc/69/53/73/708695373.db2.gz WCBGWNRZDMMQLP-IUODEOHRSA-N 0 0 316.405 1.248 10 30 DDEERN N#Cc1cc(C(=O)N[C@]2(c3ncc[nH]3)CCOC2)ccc1F ZINC000886096537 708697572 /nfs/dbraw/zinc/69/75/72/708697572.db2.gz LHQIOWVWCOAWDM-OAHLLOKOSA-N 0 0 300.293 1.466 10 30 DDEERN C=CCN(CC(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2)C(C)=O ZINC000096775554 185387255 /nfs/dbraw/zinc/38/72/55/185387255.db2.gz WYQKZMFCBAPJSZ-JTQLQIEISA-N 0 0 302.330 1.623 10 30 DDEERN C[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccc(C#CCO)cc2)C1 ZINC000088712411 185262968 /nfs/dbraw/zinc/26/29/68/185262968.db2.gz KWIGJIAZOQYKDF-KBPBESRZSA-N 0 0 307.415 1.840 10 30 DDEERN Cc1ccccc1S(=O)(=O)[N-]c1cccc(C#CCO)n1 ZINC000088716530 185263161 /nfs/dbraw/zinc/26/31/61/185263161.db2.gz RNFPNUCAYKBQJM-UHFFFAOYSA-N 0 0 302.355 1.535 10 30 DDEERN N#Cc1cccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)c1 ZINC000090699581 185310256 /nfs/dbraw/zinc/31/02/56/185310256.db2.gz AUHCCWWNTDCCKF-ZDUSSCGKSA-N 0 0 313.357 1.524 10 30 DDEERN Cc1noc(C)c1CNS(=O)(=O)c1ccc(N)cc1C#N ZINC000092324788 185312517 /nfs/dbraw/zinc/31/25/17/185312517.db2.gz YGNNTAYYOHTPRZ-UHFFFAOYSA-N 0 0 306.347 1.224 10 30 DDEERN CN1CCN(C(=O)NC[C@@H]2CCOC3(CCC3)C2)C[C@@H]1C#N ZINC000333166974 530068912 /nfs/dbraw/zinc/06/89/12/530068912.db2.gz INFOLUQTXHCZJI-KGLIPLIRSA-N 0 0 306.410 1.185 10 30 DDEERN C=C(Br)CNC(=O)CCNC(=O)C1CCCC1 ZINC000068934077 190789715 /nfs/dbraw/zinc/78/97/15/190789715.db2.gz CICFTXALWSYLPY-UHFFFAOYSA-N 0 0 303.200 1.708 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/nfs/dbraw/zinc/50/70/24/408507024.db2.gz FPCFECSJDYMCEE-UHFFFAOYSA-N 0 0 306.322 1.373 10 30 DDEERN C[C@H](Oc1ccccc1C#N)C(=O)N[C@H]1CCCn2ncnc21 ZINC000177526190 408647305 /nfs/dbraw/zinc/64/73/05/408647305.db2.gz ALTJUMPTFUSPCW-AAEUAGOBSA-N 0 0 311.345 1.568 10 30 DDEERN CCO[C@@H]1C[C@@H](NS(=O)(=O)CCCC#N)C12CCOCC2 ZINC000185144895 408768621 /nfs/dbraw/zinc/76/86/21/408768621.db2.gz FWRAKGYXZWWVTN-CHWSQXEVSA-N 0 0 316.423 1.184 10 30 DDEERN N#Cc1cccc(N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000301843569 410812376 /nfs/dbraw/zinc/81/23/76/410812376.db2.gz KWEYXUWWULUGLU-DZGCQCFKSA-N 0 0 314.301 1.368 10 30 DDEERN C[C@@H](Nc1nccc(C#N)c1[N+](=O)[O-])c1nnc2n1CCCC2 ZINC000131053047 196135665 /nfs/dbraw/zinc/13/56/65/196135665.db2.gz MZWRUQCMXGVBFI-SECBINFHSA-N 0 0 313.321 1.962 10 30 DDEERN COC(=O)[C@@]1(C)CCCN1C(=O)Cc1cccc(OCC#N)c1 ZINC000187628542 221991783 /nfs/dbraw/zinc/99/17/83/221991783.db2.gz UUCLPXDTDQSLMD-QGZVFWFLSA-N 0 0 316.357 1.686 10 30 DDEERN CC(C)N1C(=O)N[C@]2(CCN(c3ccc(C#N)cc3F)C2)C1=O ZINC000378247524 418719643 /nfs/dbraw/zinc/71/96/43/418719643.db2.gz DUIIVQOUPKCVDC-INIZCTEOSA-N 0 0 316.336 1.606 10 30 DDEERN C[C@@H]1[C@H](N2CCOCC2)CCN1C(=O)N[C@@H]1CC[C@H](C#N)C1 ZINC000333737250 289045976 /nfs/dbraw/zinc/04/59/76/289045976.db2.gz LVKNSIFLHWTYGR-LXTVHRRPSA-N 0 0 306.410 1.183 10 30 DDEERN C#CCCCOC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21 ZINC000052745781 696259716 /nfs/dbraw/zinc/25/97/16/696259716.db2.gz ZTHJPNXDJDLSNM-LLVKDONJSA-N 0 0 320.370 1.070 10 30 DDEERN O=C(c1cccc(C#CCO)c1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000321422213 698727311 /nfs/dbraw/zinc/72/73/11/698727311.db2.gz VQQQVPFPPTZRBB-PKOBYXMFSA-N 0 0 313.397 1.798 10 30 DDEERN C[C@H]1CN(S(=O)(=O)c2cc(F)cc(C#N)c2)CCS1 ZINC000720084207 699304320 /nfs/dbraw/zinc/30/43/20/699304320.db2.gz KURIIYBMLJPCSO-VIFPVBQESA-N 0 0 300.380 1.823 10 30 DDEERN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N1CCC([C@@H](F)C(N)=O)CC1 ZINC000913103953 713163719 /nfs/dbraw/zinc/16/37/19/713163719.db2.gz MEKHCOJTQDMBCE-MJBXVCDLSA-N 0 0 312.385 1.420 10 30 DDEERN Cc1nn2cc(CCNC(=O)c3cccc(C#N)c3)nc2s1 ZINC000082357445 185177852 /nfs/dbraw/zinc/17/78/52/185177852.db2.gz HJLWEKWWHLXTBC-UHFFFAOYSA-N 0 0 311.370 1.943 10 30 DDEERN CC[C@H](C#N)S(=O)(=O)N[C@@H](C)c1cccc(C#CCO)c1 ZINC000088478172 185252605 /nfs/dbraw/zinc/25/26/05/185252605.db2.gz JPPYEMNJPLJWAU-SWLSCSKDSA-N 0 0 306.387 1.313 10 30 DDEERN CN(C)S(=O)(=O)NCC#CCOc1ccccc1Cl ZINC000090728873 185311684 /nfs/dbraw/zinc/31/16/84/185311684.db2.gz QGPIVFBWVLJVBQ-UHFFFAOYSA-N 0 0 302.783 1.118 10 30 DDEERN C#CCNCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-] ZINC000092492531 185322149 /nfs/dbraw/zinc/32/21/49/185322149.db2.gz YESKNBPPNBAODI-UHFFFAOYSA-N 0 0 312.123 1.519 10 30 DDEERN CN(CC(=O)N[C@@H]1CCCS(=O)(=O)C1)Cc1ccccc1 ZINC000329718778 529819551 /nfs/dbraw/zinc/81/95/51/529819551.db2.gz ZJVCYPFSUQAWEA-CQSZACIVSA-N 0 0 310.419 1.652 10 30 DDEERN O=S(=O)(c1cccc(C#CCO)c1)N(CC1CC1)C1CC1 ZINC000080372234 192152307 /nfs/dbraw/zinc/15/23/07/192152307.db2.gz UBHLBPNNTCCVGK-UHFFFAOYSA-N 0 0 305.399 1.594 10 30 DDEERN CC(C)[C@@H](C#N)C(=O)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000083920331 192390228 /nfs/dbraw/zinc/39/02/28/192390228.db2.gz WVINBLVUQTUJAW-MRVPVSSYSA-N 0 0 301.272 1.435 10 30 DDEERN CC(C)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1C#N ZINC000133662605 186004622 /nfs/dbraw/zinc/00/46/22/186004622.db2.gz PZGATPBOXAPWIA-UHFFFAOYSA-N 0 0 300.767 1.715 10 30 DDEERN Cn1cc([C@H]2CCCN2S(=O)(=O)c2ccc(C#N)cc2)cn1 ZINC000171433420 186160003 /nfs/dbraw/zinc/16/00/03/186160003.db2.gz XNTNHVBYIYVISQ-OAHLLOKOSA-N 0 0 316.386 1.818 10 30 DDEERN CCS(=O)(=O)N1CCC(Nc2c(C#N)cccc2C#N)CC1 ZINC000302765727 186743773 /nfs/dbraw/zinc/74/37/73/186743773.db2.gz ACRCXFDNDBTVKJ-UHFFFAOYSA-N 0 0 318.402 1.656 10 30 DDEERN C=CCOCCCC(=O)N1CCC(N(C)c2cccnn2)CC1 ZINC000173092709 198184988 /nfs/dbraw/zinc/18/49/88/198184988.db2.gz DQRXMDHIWLTSFZ-UHFFFAOYSA-N 0 0 318.421 1.887 10 30 DDEERN C=CCO[C@@H]1CCN(c2nn3c(nc(CCC)cc3=O)s2)C1 ZINC000302174281 222868979 /nfs/dbraw/zinc/86/89/79/222868979.db2.gz QMDDAVDAYFMXLB-GFCCVEGCSA-N 0 0 320.418 1.885 10 30 DDEERN C[C@H](CC(=O)N[C@]1(C)CCS(=O)(=O)C1)N1CCCCC1=O ZINC000328727436 222889961 /nfs/dbraw/zinc/88/99/61/222889961.db2.gz DGSYHQJBJNAGLI-BXUZGUMPSA-N 0 0 316.423 1.311 10 30 DDEERN N#Cc1ccc(F)cc1CN1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000328629225 354552335 /nfs/dbraw/zinc/55/23/35/354552335.db2.gz HZKLVDCFIVNSQV-LBPRGKRZSA-N 0 0 315.308 1.516 10 30 DDEERN N#Cc1cc(F)ccc1CN1CCC[C@H]1c1nc(C(N)=O)no1 ZINC000328641171 354557150 /nfs/dbraw/zinc/55/71/50/354557150.db2.gz QKKKNZNVCRLPQQ-LBPRGKRZSA-N 0 0 315.308 1.516 10 30 DDEERN Cn1nccc1N1CCC[C@H](NC(=O)Cc2cncnc2)C1 ZINC000329644071 223009018 /nfs/dbraw/zinc/00/90/18/223009018.db2.gz DCXVUFZNYSXINK-ZDUSSCGKSA-N 0 0 300.366 1.378 10 30 DDEERN C=CC[C@@H](C(=O)NC[C@H](O)CN1CCOCC1)c1ccccc1 ZINC000188175251 200204244 /nfs/dbraw/zinc/20/42/44/200204244.db2.gz PBYRVIXXHOBWSR-DLBZAZTESA-N 0 0 318.417 1.156 10 30 DDEERN O=C(N[C@H]1CCN(c2ccccn2)C1)N1CC(O)(C2CC2)C1 ZINC000330262265 223096679 /nfs/dbraw/zinc/09/66/79/223096679.db2.gz UTMLZJWAIUPCOK-ZDUSSCGKSA-N 0 0 302.378 1.031 10 30 DDEERN C[C@H]1CN(S(=O)(=O)c2cncc(C#CCCO)c2)C[C@H]1C ZINC000092112362 193160110 /nfs/dbraw/zinc/16/01/10/193160110.db2.gz WEVLFLIOMFFHRQ-BETUJISGSA-N 0 0 308.403 1.092 10 30 DDEERN CC(C)N[C@]1(C#N)CCC[C@@H]1CCN1CCS(=O)(=O)CC1 ZINC000093554672 193267399 /nfs/dbraw/zinc/26/73/99/193267399.db2.gz KVLSVXKQAAGPPQ-CABCVRRESA-N 0 0 313.467 1.167 10 30 DDEERN CCCN[C@@]1(C#N)CCC[C@@H](SCCS(C)(=O)=O)C1 ZINC000093747665 193299580 /nfs/dbraw/zinc/29/95/80/193299580.db2.gz OWYGUVGVEQHGAO-OLZOCXBDSA-N 0 0 304.481 1.969 10 30 DDEERN CCN[C@]1(C#N)CCC[C@@H](Sc2n[nH]c(=O)n2C2CC2)C1 ZINC000093747540 193300433 /nfs/dbraw/zinc/30/04/33/193300433.db2.gz MEQBSBJTYUUVHN-BXUZGUMPSA-N 0 0 307.423 1.813 10 30 DDEERN Cc1cc(Br)cc([N+](=O)[O-])c1OC[C@H](N)C#N ZINC000094296743 193356855 /nfs/dbraw/zinc/35/68/55/193356855.db2.gz UPTGAEMQNMTISV-MRVPVSSYSA-N 0 0 300.112 1.895 10 30 DDEERN C#CCN1C(=O)N=C(N)[C@@H]1c1cc(Cl)c2c(c1)OCCO2 ZINC000094517051 193376617 /nfs/dbraw/zinc/37/66/17/193376617.db2.gz UXBWLHKNXQICSC-NSHDSACASA-N 0 0 305.721 1.578 10 30 DDEERN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccnc(C#N)c1 ZINC000248830533 284191545 /nfs/dbraw/zinc/19/15/45/284191545.db2.gz FDZHUDKCUUMWCC-DFBGVHRSSA-N 0 0 313.357 1.900 10 30 DDEERN O=C(CNC(=O)c1ccccc1)NCC#Cc1ccc(F)cc1 ZINC000096343417 193614148 /nfs/dbraw/zinc/61/41/48/193614148.db2.gz UTMYLCVQGJPCPJ-UHFFFAOYSA-N 0 0 310.328 1.723 10 30 DDEERN CC(C)S(=O)(=O)NCC#Cc1ccc(C(=O)N(C)C)cc1 ZINC000096352227 193615714 /nfs/dbraw/zinc/61/57/14/193615714.db2.gz YPDAUMHFFMSEHA-UHFFFAOYSA-N 0 0 308.403 1.068 10 30 DDEERN Cc1ccc2c(c1)N(CC(=O)N(C)CCC#N)C(=O)C(C)(C)O2 ZINC000096549310 193678060 /nfs/dbraw/zinc/67/80/60/193678060.db2.gz OPLDCBGFBKVEJX-UHFFFAOYSA-N 0 0 315.373 1.871 10 30 DDEERN Cn1c(CSc2ncc(C#N)c(N)n2)nc2ccccc2c1=O ZINC000021839133 182294996 /nfs/dbraw/zinc/29/49/96/182294996.db2.gz SEAHAOIGYXRDLB-UHFFFAOYSA-N 0 0 324.369 1.470 10 30 DDEERN CC(C)(C#N)N(C1CC1)S(=O)(=O)c1cnc(Cl)nc1 ZINC000040691278 183118642 /nfs/dbraw/zinc/11/86/42/183118642.db2.gz WNQKZMLDMZAMIF-UHFFFAOYSA-N 0 0 300.771 1.585 10 30 DDEERN CCN(CC(=O)NC(C)C)Cc1sccc1C#CCCO ZINC000043679804 183379238 /nfs/dbraw/zinc/37/92/38/183379238.db2.gz JUMFCFLYELAPLC-UHFFFAOYSA-N 0 0 308.447 1.829 10 30 DDEERN COC[C@@H]1C[C@H](OC)CN1C(=O)COc1ccccc1C#N ZINC000284539480 218070039 /nfs/dbraw/zinc/07/00/39/218070039.db2.gz HPHIZXLHKDWPQR-KBPBESRZSA-N 0 0 304.346 1.199 10 30 DDEERN COc1ccc(CN2CCOC[C@@H]2[C@H]2CCC[C@@H]2O)cc1C#N ZINC000284788823 218178389 /nfs/dbraw/zinc/17/83/89/218178389.db2.gz YWHJDTKNDZISKX-ZACQAIPSSA-N 0 0 316.401 1.929 10 30 DDEERN N#Cc1cccc(NC(=O)CN2CCC[C@@H](n3cncn3)C2)c1 ZINC000105898160 194164592 /nfs/dbraw/zinc/16/45/92/194164592.db2.gz YHTOXTHASHTWFZ-OAHLLOKOSA-N 0 0 310.361 1.425 10 30 DDEERN Cc1ccc(F)cc1S(=O)(=O)N1CCN([C@H](C)C#N)CC1 ZINC000109449337 194264803 /nfs/dbraw/zinc/26/48/03/194264803.db2.gz NKNVHHPCARPHGK-GFCCVEGCSA-N 0 0 311.382 1.353 10 30 DDEERN Cc1csc(CNC(=O)c2ccc(C#CCCO)cn2)n1 ZINC000061862574 184190033 /nfs/dbraw/zinc/19/00/33/184190033.db2.gz CVAYTCNXNFXQJQ-UHFFFAOYSA-N 0 0 301.371 1.510 10 30 DDEERN Cc1cc(CNS(=O)(=O)c2ccccc2C#N)c(C)n1C ZINC000062577219 184243853 /nfs/dbraw/zinc/24/38/53/184243853.db2.gz ZNTFZEMMHFEKDB-UHFFFAOYSA-N 0 0 303.387 1.992 10 30 DDEERN N#CCC[C@@H](NC(=O)N[C@@H]1CCc2ncnn2C1)c1ccccc1 ZINC000159055629 197322653 /nfs/dbraw/zinc/32/26/53/197322653.db2.gz OXIBSQFREYBSIK-HUUCEWRRSA-N 0 0 324.388 1.937 10 30 DDEERN CCOC(=O)CN1/C(=N/N=C(C)C)c2ccccc2S1(=O)=O ZINC000020167599 406886401 /nfs/dbraw/zinc/88/64/01/406886401.db2.gz OEGOEOPPZCYGPX-JQIJEIRASA-N 0 0 323.374 1.396 10 30 DDEERN COCc1nc2n(n1)CCC[C@H]2NC(=O)C#Cc1ccccc1 ZINC000127073350 407427171 /nfs/dbraw/zinc/42/71/71/407427171.db2.gz DQSCNEKBARAWKP-CQSZACIVSA-N 0 0 310.357 1.427 10 30 DDEERN Cn1cc([C@H]2CCN(CC(=O)Nc3sccc3C#N)C2)cn1 ZINC000116323106 407741074 /nfs/dbraw/zinc/74/10/74/407741074.db2.gz BQFNZYPXIZBWHB-LBPRGKRZSA-N 0 0 315.402 1.781 10 30 DDEERN Cn1cc([C@H]2CCN(CC(=O)NC3(C#N)CCCCC3)C2)cn1 ZINC000116313157 407744655 /nfs/dbraw/zinc/74/46/55/407744655.db2.gz GCLWUNKXFGEQBD-AWEZNQCLSA-N 0 0 315.421 1.552 10 30 DDEERN C#Cc1cccc(NC(=O)N2CCN(CCOC)[C@H](C)C2)c1 ZINC000117440074 407840419 /nfs/dbraw/zinc/84/04/19/407840419.db2.gz ZZVBYOMWHQTONT-CQSZACIVSA-N 0 0 301.390 1.852 10 30 DDEERN C=C(C)CS(=O)(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000189650194 408069094 /nfs/dbraw/zinc/06/90/94/408069094.db2.gz LRRINKALDWQQJG-MRXNPFEDSA-N 0 0 324.446 1.244 10 30 DDEERN N#Cc1ccc(C(=O)NCC(=O)N[C@H]2COc3ccccc32)cc1 ZINC000171117792 162206384 /nfs/dbraw/zinc/20/63/84/162206384.db2.gz WGLZERKCHUAQTO-HNNXBMFYSA-N 0 0 321.336 1.538 10 30 DDEERN C#CCCCCNC(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000177449413 408619668 /nfs/dbraw/zinc/61/96/68/408619668.db2.gz QYAICHJLIDDRKR-GFCCVEGCSA-N 0 0 323.418 1.498 10 30 DDEERN C[C@@H]1CN(C(=O)c2cc(C#N)cs2)C[C@@H]1N1CCOCC1 ZINC000177503641 408643228 /nfs/dbraw/zinc/64/32/28/408643228.db2.gz RKDKQUOCHVSHJS-YPMHNXCESA-N 0 0 305.403 1.412 10 30 DDEERN Cn1ncc(N=Cc2ccccc2O)c1C(=O)N1CCOCC1 ZINC000252626775 408806912 /nfs/dbraw/zinc/80/69/12/408806912.db2.gz RFMKETYUXNQTKF-UHFFFAOYSA-N 0 0 314.345 1.349 10 30 DDEERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccccc1OCC#N ZINC000177694256 221855614 /nfs/dbraw/zinc/85/56/14/221855614.db2.gz PEMBRJLNDOUHAI-CYBMUJFWSA-N 0 0 311.345 1.754 10 30 DDEERN N#CC1(c2ccc(C(=O)N3CC(NC(=O)C4CC4)C3)cc2)CC1 ZINC000189405255 222043950 /nfs/dbraw/zinc/04/39/50/222043950.db2.gz UBQFEWHKBVDXJF-UHFFFAOYSA-N 0 0 309.369 1.592 10 30 DDEERN C=CCNC(=O)Nc1ccc(NC(=O)[C@H]2NCCO[C@@H]2C)cc1 ZINC000261923497 222261807 /nfs/dbraw/zinc/26/18/07/222261807.db2.gz KSDLSVGUHPMCDB-RISCZKNCSA-N 0 0 318.377 1.310 10 30 DDEERN CCOCCN1CCN(C(=O)c2cc(C#N)cn2C)C[C@H]1C ZINC000176097318 276320912 /nfs/dbraw/zinc/32/09/12/276320912.db2.gz XRLWWXHYOZPIDC-CYBMUJFWSA-N 0 0 304.394 1.080 10 30 DDEERN C[C@@H]1[C@H](N2CCOCC2)CCN1C(=O)NCC1(C#N)CCC1 ZINC000333574030 279116922 /nfs/dbraw/zinc/11/69/22/279116922.db2.gz SJANWVTZHQHOOH-ZIAGYGMSSA-N 0 0 306.410 1.185 10 30 DDEERN C=C(C)CCOC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000174797345 697392394 /nfs/dbraw/zinc/39/23/94/697392394.db2.gz RKFQBSAMWYSRIV-ZFWWWQNUSA-N 0 0 305.378 1.839 10 30 DDEERN C#CCC(C)(C)C(=O)N1CCN([C@H](C)c2nc(CC)no2)CC1 ZINC000185535089 697519688 /nfs/dbraw/zinc/51/96/88/697519688.db2.gz FILZFSOLBSYFPA-CYBMUJFWSA-N 0 0 318.421 1.887 10 30 DDEERN CCc1nc2n(n1)C[C@H](NC(=O)/C=C\c1ccccc1C#N)CC2 ZINC000255386684 698417224 /nfs/dbraw/zinc/41/72/24/698417224.db2.gz ZNHUUBRDJZKGLS-YYRKOSNBSA-N 0 0 321.384 1.857 10 30 DDEERN Cc1ccnc(N2CC[C@H](c3cc(=O)[nH]c(N(C)C)n3)C2)c1C#N ZINC000864313874 706129096 /nfs/dbraw/zinc/12/90/96/706129096.db2.gz YYGJQWKLXIELDJ-LBPRGKRZSA-N 0 0 324.388 1.817 10 30 DDEERN CC(=O)N1CCO[C@H]2CCN(c3nccc(C)c3C#N)C[C@@H]21 ZINC000886051602 708689439 /nfs/dbraw/zinc/68/94/39/708689439.db2.gz NRZISDLWRGSQHU-GJZGRUSLSA-N 0 0 300.362 1.088 10 30 DDEERN Cn1cnnc1C[C@@]1(O)CCCN(c2ccc(F)cc2C#N)C1 ZINC000886065702 708691387 /nfs/dbraw/zinc/69/13/87/708691387.db2.gz RCQGBEXKWRHYSF-INIZCTEOSA-N 0 0 315.352 1.400 10 30 DDEERN CC(C)c1nnsc1C(=O)Nc1ncc(C#CCO)s1 ZINC000087443166 185225107 /nfs/dbraw/zinc/22/51/07/185225107.db2.gz OOQVXQLJVUTRAT-UHFFFAOYSA-N 0 0 308.388 1.714 10 30 DDEERN N#Cc1ccccc1N1CCN([C@H]2CCN(C3CC3)C2=O)CC1 ZINC000328671953 231301426 /nfs/dbraw/zinc/30/14/26/231301426.db2.gz NSXCZEXHEUACCX-KRWDZBQOSA-N 0 0 310.401 1.444 10 30 DDEERN C[C@@](N)(C#N)COc1ccc(Br)cc1[N+](=O)[O-] ZINC000088086798 185239417 /nfs/dbraw/zinc/23/94/17/185239417.db2.gz VSIJEYLDZPJDLO-SNVBAGLBSA-N 0 0 300.112 1.977 10 30 DDEERN Cc1ccc(C#CCCO)cc1S(=O)(=O)NCCC1CC1 ZINC000088463296 185251590 /nfs/dbraw/zinc/25/15/90/185251590.db2.gz KUZVVEPAIZRPIX-UHFFFAOYSA-N 0 0 307.415 1.807 10 30 DDEERN N#Cc1ccccc1[C@@H]1Cc2ccccc2N(S(N)(=O)=O)C1 ZINC000616667977 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COC[C@H](C)N(C)S(=O)(=O)c1ccccc1C#CCCO ZINC000049040768 183704849 /nfs/dbraw/zinc/70/48/49/183704849.db2.gz JGOKMQUZCYPKAH-ZDUSSCGKSA-N 0 0 311.403 1.076 10 30 DDEERN COC(=O)[C@H](CC(C)C)NCC(=O)Nc1sccc1C#N ZINC000049857342 183760713 /nfs/dbraw/zinc/76/07/13/183760713.db2.gz QDRYMRZQWMVLDK-NSHDSACASA-N 0 0 309.391 1.736 10 30 DDEERN CNc1cc(S(=O)(=O)NCc2ccc(C#N)cc2)ccn1 ZINC000051354896 183824229 /nfs/dbraw/zinc/82/42/29/183824229.db2.gz DVKHEAHZHQBASJ-UHFFFAOYSA-N 0 0 302.359 1.473 10 30 DDEERN CC1CCC(CO)(NS(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000053107872 183888105 /nfs/dbraw/zinc/88/81/05/183888105.db2.gz JKUYOTUHJWEGLN-UHFFFAOYSA-N 0 0 308.403 1.778 10 30 DDEERN Cn1c(=O)[nH]nc1SCc1ccc(C#CCCO)cc1F ZINC000061593235 184176201 /nfs/dbraw/zinc/17/62/01/184176201.db2.gz IEIOJNPTOZCCDS-UHFFFAOYSA-N 0 0 307.350 1.274 10 30 DDEERN CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(O)c(N)c1 ZINC000061957789 184198924 /nfs/dbraw/zinc/19/89/24/184198924.db2.gz WADBHTGMDRVNSU-UHFFFAOYSA-N 0 0 303.343 1.671 10 30 DDEERN 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C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccnn1C ZINC000328985015 297583540 /nfs/dbraw/zinc/58/35/40/297583540.db2.gz ZLQYBTDDFPRIOR-MIJXAVMKSA-N 0 0 306.366 1.073 10 30 DDEERN C[C@H]1[C@H](O)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000384883531 325752904 /nfs/dbraw/zinc/75/29/04/325752904.db2.gz RLUKRUNAMHHCTA-JOYOIKCWSA-N 0 0 314.794 1.746 10 30 DDEERN CCNc1cc(N(C)[C@H]2CN(C(=O)CC#N)CC[C@H]2C)ncn1 ZINC000584654241 337377723 /nfs/dbraw/zinc/37/77/23/337377723.db2.gz VNFHZEUNKDXHBM-OLZOCXBDSA-N 0 0 316.409 1.495 10 30 DDEERN C[C@H](NC(=O)N1CC(O)(C2CC2)C1)[C@H]1COc2ccccc21 ZINC000330257933 534278248 /nfs/dbraw/zinc/27/82/48/534278248.db2.gz QZAZRTIKJAYHKT-SMDDNHRTSA-N 0 0 302.374 1.922 10 30 DDEERN C#CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1 ZINC000026951366 518326062 /nfs/dbraw/zinc/32/60/62/518326062.db2.gz FXXHWEGOZLSHKL-UHFFFAOYSA-N 0 0 313.361 1.808 10 30 DDEERN C=CCN(CC(=O)NCc1ccccc1)C(=O)c1csnn1 ZINC000004388910 518755438 /nfs/dbraw/zinc/75/54/38/518755438.db2.gz 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/nfs/dbraw/zinc/70/31/07/697703107.db2.gz KVLNAZFQNQZJAK-SNVBAGLBSA-N 0 0 314.338 1.339 10 30 DDEERN COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C#N)s2)C[C@H]1C ZINC000300707904 698600456 /nfs/dbraw/zinc/60/04/56/698600456.db2.gz OMMGSMQNGWZUBS-SCZZXKLOSA-N 0 0 314.388 1.049 10 30 DDEERN CC(C)(C)[C@H](O)CNS(=O)(=O)c1cc(F)cc(C#N)c1 ZINC000718580308 699294816 /nfs/dbraw/zinc/29/48/16/699294816.db2.gz XMDNOXDGXKEARP-GFCCVEGCSA-N 0 0 300.355 1.383 10 30 DDEERN N#Cc1ccc(Cl)cc1NCC[C@H]1CNCCS1(=O)=O ZINC000721814081 699315415 /nfs/dbraw/zinc/31/54/15/699315415.db2.gz NPUYDPKTGPFMGL-LBPRGKRZSA-N 0 0 313.810 1.400 10 30 DDEERN C[C@@H](NC(=O)c1csnn1)c1cccc(C#CCCO)c1 ZINC000087466759 185225822 /nfs/dbraw/zinc/22/58/22/185225822.db2.gz XHEXYOKTFDATCD-LLVKDONJSA-N 0 0 301.371 1.763 10 30 DDEERN C[C@@H]1CC[C@H](C)CN1S(=O)(=O)c1cccc(C#CCO)c1 ZINC000088712399 185262901 /nfs/dbraw/zinc/26/29/01/185262901.db2.gz AHWVBKLNTTWGEN-UONOGXRCSA-N 0 0 307.415 1.840 10 30 DDEERN Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(C#N)cc3)C2)no1 ZINC000070811456 190918377 /nfs/dbraw/zinc/91/83/77/190918377.db2.gz GLBPRYWCIXAVEP-UHFFFAOYSA-N 0 0 310.313 1.565 10 30 DDEERN Cc1cc(S(=O)(=O)NC2(C)CCCC2)ccc1C#CCO ZINC000084236703 192416089 /nfs/dbraw/zinc/41/60/89/192416089.db2.gz DBAQXSPERRIHOI-UHFFFAOYSA-N 0 0 307.415 1.950 10 30 DDEERN C[C@H](CN1C(=O)c2c(cccc2F)C1C#N)CN1CCOCC1 ZINC000071678320 191005746 /nfs/dbraw/zinc/00/57/46/191005746.db2.gz KNNQPGJIDLFIPX-SWLSCSKDSA-N 0 0 317.364 1.814 10 30 DDEERN N#Cc1nc(N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-] ZINC000302766934 186743804 /nfs/dbraw/zinc/74/38/04/186743804.db2.gz ZTWYWRBEAIRESE-UHFFFAOYSA-N 0 0 310.317 1.583 10 30 DDEERN CCc1ccnc(CC(/C=C/[C@H](C)[N+](=O)[O-])=N/O)c1C(N)=O ZINC000002574202 352110382 /nfs/dbraw/zinc/11/03/82/352110382.db2.gz IUZSRLKYOVAHFC-STHVKCEXSA-N 0 0 306.322 1.337 10 30 DDEERN Cc1nn(C)c(C)c1CN1CCN(C(=O)NC[C@@H](C)C#N)CC1 ZINC000182794885 354275564 /nfs/dbraw/zinc/27/55/64/354275564.db2.gz UYAVUGMFAPFSGM-LBPRGKRZSA-N 0 0 318.425 1.024 10 30 DDEERN 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ZINC000077158564 191665294 /nfs/dbraw/zinc/66/52/94/191665294.db2.gz KFEKJYOFFOUHIE-ZIAGYGMSSA-N 0 0 318.373 1.613 10 30 DDEERN N#C[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000079807562 191974741 /nfs/dbraw/zinc/97/47/41/191974741.db2.gz PALKGEZWPUMOMN-QMMMGPOBSA-N 0 0 315.738 1.925 10 30 DDEERN CC(C)(C)CS(=O)(=O)NCc1ccc(C#CCO)s1 ZINC000080192788 192010740 /nfs/dbraw/zinc/01/07/40/192010740.db2.gz HLDNJLSTOAEHHU-UHFFFAOYSA-N 0 0 301.433 1.557 10 30 DDEERN C[C@H](NC(=O)c1cnn2ccncc12)c1nnc2n1CCCC2 ZINC000329365034 222969601 /nfs/dbraw/zinc/96/96/01/222969601.db2.gz GGCSNGVWCFYVBI-JTQLQIEISA-N 0 0 311.349 1.723 10 30 DDEERN CC(C)[C@H](C)CNS(=O)(=O)c1ccc(F)cc1C#CCO ZINC000081109671 192227424 /nfs/dbraw/zinc/22/74/24/192227424.db2.gz DPLXPFJTYFSOKT-GFCCVEGCSA-N 0 0 313.394 1.740 10 30 DDEERN N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2CCCO)c(N)c1 ZINC000085917834 192539912 /nfs/dbraw/zinc/53/99/12/192539912.db2.gz VXZGYVQDQHHZTN-LBPRGKRZSA-N 0 0 309.391 1.066 10 30 DDEERN CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1cc(Cl)ccc1C#N ZINC000596435360 356880284 /nfs/dbraw/zinc/88/02/84/356880284.db2.gz MGFDGYHMBLQDCA-RYUDHWBXSA-N 0 0 300.767 1.436 10 30 DDEERN O=C(NC1CCS(=O)(=O)CC1)[C@H]1CCN1Cc1ccccc1 ZINC000329925382 223048136 /nfs/dbraw/zinc/04/81/36/223048136.db2.gz VKZBYMIKMTWJGY-OAHLLOKOSA-N 0 0 322.430 1.795 10 30 DDEERN CCCCOC[C@H](O)Cn1nc(CC)c(CC)c(C#N)c1=O ZINC000193379995 201040738 /nfs/dbraw/zinc/04/07/38/201040738.db2.gz ADHHRMDZXAAZBE-GFCCVEGCSA-N 0 0 307.394 1.417 10 30 DDEERN N#C[C@H]1CNCCN1Cc1noc(-c2ccccc2Cl)n1 ZINC000091748803 193101208 /nfs/dbraw/zinc/10/12/08/193101208.db2.gz FOJMGITUIAPQIH-JTQLQIEISA-N 0 0 303.753 1.687 10 30 DDEERN CCN[C@]1(C#N)CCC[C@H]1CCSCCS(C)(=O)=O ZINC000093581513 193270316 /nfs/dbraw/zinc/27/03/16/193270316.db2.gz COSVCVGKFPCIPT-STQMWFEESA-N 0 0 304.481 1.826 10 30 DDEERN N#C[C@@H]1CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CCO1 ZINC000093931312 193329355 /nfs/dbraw/zinc/32/93/55/193329355.db2.gz CFWXFVUUQDCDRC-RXMQYKEDSA-N 0 0 306.190 1.747 10 30 DDEERN CCn1nc(C)c(Br)c1CN1CCO[C@H](C#N)C1 ZINC000093932657 193329695 /nfs/dbraw/zinc/32/96/95/193329695.db2.gz QQIACMDNSRWKHD-SNVBAGLBSA-N 0 0 313.199 1.698 10 30 DDEERN Cn1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CC[NH3+])c2)cn1 ZINC000094671806 193391250 /nfs/dbraw/zinc/39/12/50/193391250.db2.gz YVRDJSPIEZVTSA-UHFFFAOYSA-N 0 0 324.793 1.185 10 30 DDEERN Cc1cc(C(=O)N2CCO[C@@H](C#N)C2)sc1C#CCCO ZINC000094535921 193377540 /nfs/dbraw/zinc/37/75/40/193377540.db2.gz XRXGVCRENMREGR-LBPRGKRZSA-N 0 0 304.371 1.155 10 30 DDEERN C=CCNC(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 ZINC000012022405 181723940 /nfs/dbraw/zinc/72/39/40/181723940.db2.gz XELVRWWWISMGFC-UHFFFAOYSA-N 0 0 322.386 1.305 10 30 DDEERN Cc1nc(NN=Cc2ccccc2Cl)[nH]c(=O)c1CCO ZINC000017223688 182080475 /nfs/dbraw/zinc/08/04/75/182080475.db2.gz IHEPRAUXXBYCPG-PXNMLYILSA-N 0 0 306.753 1.713 10 30 DDEERN C#CCNC(=O)[C@H](C)Oc1ccc(Br)cc1CO ZINC000020483003 182223166 /nfs/dbraw/zinc/22/31/66/182223166.db2.gz KOUBZFPBJUEEJZ-VIFPVBQESA-N 0 0 312.163 1.458 10 30 DDEERN N#CCCN(CCC#N)c1ncnc(-n2ccnc2)c1[N+](=O)[O-] ZINC000040618226 183109717 /nfs/dbraw/zinc/10/97/17/183109717.db2.gz GRZPGHNDGQZRJN-UHFFFAOYSA-N 0 0 312.293 1.204 10 30 DDEERN Cc1ccc(S(=O)(=O)N2CC[C@@H](C)C2)c(C#CCCO)c1 ZINC000040726648 183125703 /nfs/dbraw/zinc/12/57/03/183125703.db2.gz CCGCSRAWIZNWSJ-CQSZACIVSA-N 0 0 307.415 1.759 10 30 DDEERN C=CCOC(=O)c1sc(NC(=O)[C@@H]2CCC(=O)N2)nc1C ZINC000041569957 183204732 /nfs/dbraw/zinc/20/47/32/183204732.db2.gz QXWBTBLLXISOFE-QMMMGPOBSA-N 0 0 309.347 1.011 10 30 DDEERN CCN(CCC#N)S(=O)(=O)c1cc(C#CCO)ccc1C ZINC000042454081 183272239 /nfs/dbraw/zinc/27/22/39/183272239.db2.gz AZVCZHPOIJBYSS-UHFFFAOYSA-N 0 0 306.387 1.263 10 30 DDEERN CN(Cc1sccc1C#CCCO)[C@H]1CCS(=O)(=O)C1 ZINC000043677996 183379530 /nfs/dbraw/zinc/37/95/30/183379530.db2.gz JGOZZADNIQYPBC-ZDUSSCGKSA-N 0 0 313.444 1.101 10 30 DDEERN C=CCN(CC=C)C(=O)CN1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000105891367 194158813 /nfs/dbraw/zinc/15/88/13/194158813.db2.gz LWHQXPOQUKAWQN-INIZCTEOSA-N 0 0 318.421 1.093 10 30 DDEERN Cc1cc(C#CCCO)ccc1NS(=O)(=O)N(C)C(C)C ZINC000049042772 183704745 /nfs/dbraw/zinc/70/47/45/183704745.db2.gz ZLKCUMYPNRVFLB-UHFFFAOYSA-N 0 0 310.419 1.726 10 30 DDEERN C=C(Br)CNC(=O)CCNC(=O)c1ccoc1 ZINC000049280670 183723792 /nfs/dbraw/zinc/72/37/92/183723792.db2.gz WFEJBNZXUROZFR-UHFFFAOYSA-N 0 0 301.140 1.424 10 30 DDEERN C[C@@H]1CCCN(S(=O)(=O)c2cncc(C#CCO)c2)CC1 ZINC000110817807 194361342 /nfs/dbraw/zinc/36/13/42/194361342.db2.gz JAXHYBPZESIYGN-CYBMUJFWSA-N 0 0 308.403 1.236 10 30 DDEERN COc1ccc(CSCCS(C)(=O)=O)cc1C#CCO ZINC000111006515 194381354 /nfs/dbraw/zinc/38/13/54/194381354.db2.gz YHOVJVAEQDKLIR-UHFFFAOYSA-N 0 0 314.428 1.317 10 30 DDEERN O=S(=O)(Nc1cc(C#CCO)ccc1Cl)c1cn[nH]c1 ZINC000061691836 184182715 /nfs/dbraw/zinc/18/27/15/184182715.db2.gz YTDKGGBRRYFSIE-UHFFFAOYSA-N 0 0 311.750 1.208 10 30 DDEERN CNc1ccc(S(=O)(=O)N(C)c2ccc(C#N)cc2)cn1 ZINC000061949050 184198413 /nfs/dbraw/zinc/19/84/13/184198413.db2.gz UAXIWVYNHXPBRY-UHFFFAOYSA-N 0 0 302.359 1.820 10 30 DDEERN C=CCNC(=O)COc1ccc(CO)cc1Br ZINC000062703398 184248337 /nfs/dbraw/zinc/24/83/37/184248337.db2.gz OMCCVUKEBWDYOO-UHFFFAOYSA-N 0 0 300.152 1.622 10 30 DDEERN N#Cc1cccc(C(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncccn2)c1 ZINC000247645486 257117866 /nfs/dbraw/zinc/11/78/66/257117866.db2.gz JYPIZNUSFCATEO-JKSUJKDBSA-N 0 0 319.368 1.842 10 30 DDEERN N#Cc1cccc(C(=O)N2CC[C@H](O)[C@H]2Cc2ccncc2)c1 ZINC000503719521 257208865 /nfs/dbraw/zinc/20/88/65/257208865.db2.gz MOZYWJSQTILXHX-SJORKVTESA-N 0 0 307.353 1.771 10 30 DDEERN CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)N(CC#N)CC#N)C1 ZINC000075196781 406926917 /nfs/dbraw/zinc/92/69/17/406926917.db2.gz BLAFNKVNZINQDM-VXGBXAGGSA-N 0 0 306.366 1.556 10 30 DDEERN C=CCOc1ccccc1C(=O)NC[C@@H](C)N1CCOCC1 ZINC000029963778 406929049 /nfs/dbraw/zinc/92/90/49/406929049.db2.gz XGENLZOMOQSTOP-CQSZACIVSA-N 0 0 304.390 1.702 10 30 DDEERN C#Cc1cccc(NC(=O)N2CCO[C@@H](Cn3cccn3)C2)c1 ZINC000111717989 407415796 /nfs/dbraw/zinc/41/57/96/407415796.db2.gz IZLWOILREUCKNL-MRXNPFEDSA-N 0 0 310.357 1.797 10 30 DDEERN N#Cc1ccsc1C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000126930457 407424120 /nfs/dbraw/zinc/42/41/20/407424120.db2.gz XFQWWQXRLWGHSA-LLVKDONJSA-N 0 0 301.375 1.764 10 30 DDEERN CNC(=O)[C@H](NC(=O)N(C)Cc1cccc(C#N)c1)C(C)C ZINC000178396803 407443897 /nfs/dbraw/zinc/44/38/97/407443897.db2.gz BGYPZMPWKOHNOR-CQSZACIVSA-N 0 0 302.378 1.470 10 30 DDEERN COc1ccc(C=NNC(N)=S)cc1Cn1cc(Cl)cn1 ZINC000254439529 407463170 /nfs/dbraw/zinc/46/31/70/407463170.db2.gz RRNJZCUMNMNVQQ-UHFFFAOYSA-N 0 0 323.809 1.761 10 30 DDEERN CCc1nccn1[C@@H]1CCCN(S(=O)(=O)CCCC#N)C1 ZINC000128549397 407548371 /nfs/dbraw/zinc/54/83/71/407548371.db2.gz LYYMFONZTAWRPI-CYBMUJFWSA-N 0 0 310.423 1.716 10 30 DDEERN CC(C)c1nc2n(n1)C[C@@H](NC(=O)c1ccc(C#N)cn1)CC2 ZINC000134087468 407883936 /nfs/dbraw/zinc/88/39/36/407883936.db2.gz BHFBFDJMTWGROD-LBPRGKRZSA-N 0 0 310.361 1.413 10 30 DDEERN C#CCNC(=O)c1ccc(N2CC[C@@](C)(C(=O)OCC)C2)nc1 ZINC000154894028 408102720 /nfs/dbraw/zinc/10/27/20/408102720.db2.gz JONUKNWDSNMLEG-QGZVFWFLSA-N 0 0 315.373 1.224 10 30 DDEERN Cc1nnc([C@@H]2CN(c3ncc(C#N)cc3Cl)CCO2)[nH]1 ZINC000175776576 408203842 /nfs/dbraw/zinc/20/38/42/408203842.db2.gz JLRCCBINEUYGQF-NSHDSACASA-N 0 0 304.741 1.611 10 30 DDEERN C[C@H](COCc1ccccc1)NS(=O)(=O)CC1(C#N)CC1 ZINC000183940141 408511737 /nfs/dbraw/zinc/51/17/37/408511737.db2.gz DYVJKMOBROXBHC-CYBMUJFWSA-N 0 0 308.403 1.815 10 30 DDEERN C#CCNC(=O)NC[C@@H](c1ccc(C)s1)N1CCOCC1 ZINC000176926009 408476810 /nfs/dbraw/zinc/47/68/10/408476810.db2.gz YOHYGBSQBMICOM-ZDUSSCGKSA-N 0 0 307.419 1.362 10 30 DDEERN C=C(Br)CNc1cn[nH]c(=O)c1Br ZINC000165130921 408807565 /nfs/dbraw/zinc/80/75/65/408807565.db2.gz RJFCUOPSVBCRMS-UHFFFAOYSA-N 0 0 308.961 1.853 10 30 DDEERN C#CCCCn1cnc(C)c(I)c1=O ZINC000163554690 408780497 /nfs/dbraw/zinc/78/04/97/408780497.db2.gz KFGVVCGWRNUZFM-UHFFFAOYSA-N 0 0 302.115 1.570 10 30 DDEERN Cc1noc([C@H]2COCCN2Cc2cc(C#N)ccc2F)n1 ZINC000185076716 162915599 /nfs/dbraw/zinc/91/55/99/162915599.db2.gz ITWXLJAEYCNCBT-CQSZACIVSA-N 0 0 302.309 1.962 10 30 DDEERN COc1ccc(CNC(=O)c2c[nH]nc2[C@H]2CCOC2)cn1 ZINC000328635198 409941531 /nfs/dbraw/zinc/94/15/31/409941531.db2.gz URCHZEXYUWZBAB-NSHDSACASA-N 0 0 302.334 1.822 10 30 DDEERN CCNC(=O)CN1CCCN(c2cc(C)nc(C)c2C#N)CC1 ZINC000301774354 410792805 /nfs/dbraw/zinc/79/28/05/410792805.db2.gz KNQDSTQGTARPHL-UHFFFAOYSA-N 0 0 315.421 1.218 10 30 DDEERN N#Cc1ccc(N2C[C@H]3OCCN(Cc4ccccc4)[C@@H]3C2)nn1 ZINC000301910512 410827643 /nfs/dbraw/zinc/82/76/43/410827643.db2.gz BJUOLMCQILJUDH-IAGOWNOFSA-N 0 0 321.384 1.438 10 30 DDEERN N#Cc1nc(NCc2nnc3n2CCCCC3)ccc1[N+](=O)[O-] ZINC000302717581 410849845 /nfs/dbraw/zinc/84/98/45/410849845.db2.gz KCEBYFDZAUBGDD-UHFFFAOYSA-N 0 0 313.321 1.791 10 30 DDEERN C=CCCOCCNC(=O)N[C@@H]1CCCn2nc(COC)nc21 ZINC000125792281 221562247 /nfs/dbraw/zinc/56/22/47/221562247.db2.gz ZGNODWVWUBNBTB-GFCCVEGCSA-N 0 0 323.397 1.151 10 30 DDEERN C=C(C)CN(CC)C(=O)CN1CCOC[C@@H]1c1nc(C)no1 ZINC000185076643 221946243 /nfs/dbraw/zinc/94/62/43/221946243.db2.gz ADLNTSACGKSCDW-CYBMUJFWSA-N 0 0 308.382 1.176 10 30 DDEERN C#Cc1cccc(NC(=O)CN(C)C[C@H](O)COCCCC)c1 ZINC000195151073 222191894 /nfs/dbraw/zinc/19/18/94/222191894.db2.gz HGMSEDJHFLURFC-KRWDZBQOSA-N 0 0 318.417 1.716 10 30 DDEERN C[C@@H]1C[C@@H](O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1 ZINC000401696117 267082370 /nfs/dbraw/zinc/08/23/70/267082370.db2.gz VHHKWYGQYFJAOZ-MWLCHTKSSA-N 0 0 314.794 1.603 10 30 DDEERN CC(C)[C@H]1CCO[C@H]1C(=O)N1CC(=O)Nc2ccc(C#N)cc21 ZINC000333898054 280392431 /nfs/dbraw/zinc/39/24/31/280392431.db2.gz SALJLQHLBSRUJB-MLGOLLRUSA-N 0 0 313.357 1.904 10 30 DDEERN N#Cc1ccc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)cn1 ZINC000165974382 303198130 /nfs/dbraw/zinc/19/81/30/303198130.db2.gz MYDDGELZIWMKSJ-KBPBESRZSA-N 0 0 307.375 1.285 10 30 DDEERN CC[C@@H]1CNS(=O)(=O)N1c1ccc2c(ccnc2C#N)c1 ZINC000584619835 337371141 /nfs/dbraw/zinc/37/11/41/337371141.db2.gz FXPYQLKVBHZKLQ-LLVKDONJSA-N 0 0 302.359 1.539 10 30 DDEERN CCCCNN=CNN=CNS(=O)(=O)c1ccc(C)cc1 ZINC000584596381 337374175 /nfs/dbraw/zinc/37/41/75/337374175.db2.gz BIMBCIHRDUETPM-UHFFFAOYSA-N 0 0 311.411 1.139 10 30 DDEERN CC(=O)N1CC[C@H](NC(=O)N[C@H]2CCOc3ccccc32)C1 ZINC000329990286 526655675 /nfs/dbraw/zinc/65/56/75/526655675.db2.gz VZYRHEJJDBNXKX-JSGCOSHPSA-N 0 0 303.362 1.635 10 30 DDEERN C#CCCCNC(=O)N1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000173324619 697376933 /nfs/dbraw/zinc/37/69/33/697376933.db2.gz ORHKOHFPJPHWAR-GFCCVEGCSA-N 0 0 305.382 1.180 10 30 DDEERN C[C@H](C#N)NC(=O)CN1C(=S)N=NC1c1ccc(Cl)cc1 ZINC000174138955 697385230 /nfs/dbraw/zinc/38/52/30/697385230.db2.gz SDPRNODXJDDVGC-MRVPVSSYSA-N 0 0 321.793 1.915 10 30 DDEERN C#Cc1cccc(NC(=O)N2CCN(C[C@@H](O)CC)CC2)c1 ZINC000175322749 697395827 /nfs/dbraw/zinc/39/58/27/697395827.db2.gz OHXWKDDUDLQQJK-INIZCTEOSA-N 0 0 301.390 1.588 10 30 DDEERN C=CCCCOC(=O)[C@H](C)NC1=NS(=O)(=O)c2ccccc21 ZINC000177651082 697414958 /nfs/dbraw/zinc/41/49/58/697414958.db2.gz GEVKRQBGRYACFF-NSHDSACASA-N 0 0 322.386 1.623 10 30 DDEERN C=C(Br)CNC(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000195180518 697733543 /nfs/dbraw/zinc/73/35/43/697733543.db2.gz NPULSNAKVZDIPJ-SNVBAGLBSA-N 0 0 304.188 1.205 10 30 DDEERN CC(C)(C)OC(=O)N1C[C@@H](CNc2cnccc2C#N)[C@H](O)C1 ZINC000702850096 699234287 /nfs/dbraw/zinc/23/42/87/699234287.db2.gz FWQHIDVCSUVORR-TZMCWYRMSA-N 0 0 318.377 1.593 10 30 DDEERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNc2cnccc2C#N)C1 ZINC000702850093 699234317 /nfs/dbraw/zinc/23/43/17/699234317.db2.gz FWQHIDVCSUVORR-GXTWGEPZSA-N 0 0 318.377 1.593 10 30 DDEERN CN(C)c1nc([C@H]2CCN(Cc3ccncc3C#N)C2)cc(=O)[nH]1 ZINC000826798988 705874655 /nfs/dbraw/zinc/87/46/55/705874655.db2.gz OIOLBJMDUUNMFG-ZDUSSCGKSA-N 0 0 324.388 1.504 10 30 DDEERN CO[C@@H]1C[C@@H](COc2cccnc2)N(c2cnc(C#N)cn2)C1 ZINC000886035222 708686115 /nfs/dbraw/zinc/68/61/15/708686115.db2.gz HYVCQMKRAOCYTD-DZGCQCFKSA-N 0 0 311.345 1.416 10 30 DDEERN CC(=O)N1C[C@@H](Nc2nccnc2C#N)CC[C@@H]1C(F)(F)F ZINC000886056820 708689896 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320.352 1.850 10 30 DDEERN CN(c1ccncc1N)S(=O)(=O)c1ccc(CC#N)cc1 ZINC000092130581 193165907 /nfs/dbraw/zinc/16/59/07/193165907.db2.gz RRPLYMZYUJMJHF-UHFFFAOYSA-N 0 0 302.359 1.555 10 30 DDEERN COc1ccc(C#CCCO)cc1N1C[C@@H](C)CS1(=O)=O ZINC000093640676 193278480 /nfs/dbraw/zinc/27/84/80/193278480.db2.gz BIJDDSCAQKUGRO-GFCCVEGCSA-N 0 0 309.387 1.215 10 30 DDEERN CS(=O)(=O)N1CCC[C@H](COc2ccc(CC#N)cc2)C1 ZINC000093697281 193292768 /nfs/dbraw/zinc/29/27/68/193292768.db2.gz IONKQGJWZADPOV-AWEZNQCLSA-N 0 0 308.403 1.803 10 30 DDEERN N#C[C@@H]1CN(C(=O)c2cc(Br)cn2C2CC2)CCO1 ZINC000093935191 193330543 /nfs/dbraw/zinc/33/05/43/193330543.db2.gz GXKMUFACBTXHPL-LLVKDONJSA-N 0 0 324.178 1.950 10 30 DDEERN CCOC(=O)CN(C(=O)c1csc(C#CCO)c1)C(C)C ZINC000093974656 193333227 /nfs/dbraw/zinc/33/32/27/193333227.db2.gz HOSFUHYNHIULIR-UHFFFAOYSA-N 0 0 309.387 1.506 10 30 DDEERN Cc1c(N(CCC#N)CC(C)C)cc(N)cc1S(N)(=O)=O ZINC000094360067 193365484 /nfs/dbraw/zinc/36/54/84/193365484.db2.gz IBPLNQDTTLCKFK-UHFFFAOYSA-N 0 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CC[C@@H](C#N)S(=O)(=O)N(C)Cc1ccccc1C#CCO ZINC000088478121 185252467 /nfs/dbraw/zinc/25/24/67/185252467.db2.gz BXVBCTUWYVNUIM-HNNXBMFYSA-N 0 0 306.387 1.094 10 30 DDEERN CC[C@H](C#N)S(=O)(=O)N(C)Cc1cccc(C#CCO)c1 ZINC000088478133 185252554 /nfs/dbraw/zinc/25/25/54/185252554.db2.gz NZUMCEACGRZDSB-OAHLLOKOSA-N 0 0 306.387 1.094 10 30 DDEERN CCc1nnc([C@@H]2CN(C(=O)c3ccc(C#N)cc3)CCO2)[nH]1 ZINC000173560780 198227272 /nfs/dbraw/zinc/22/72/72/198227272.db2.gz QRKRZCIUQBEHQJ-ZDUSSCGKSA-N 0 0 311.345 1.452 10 30 DDEERN CS(=O)(=O)O[C@@H]1CCN(c2ccc(Br)cn2)C1 ZINC000113720004 353977475 /nfs/dbraw/zinc/97/74/75/353977475.db2.gz CJBUPLZFLDOBND-SECBINFHSA-N 0 0 321.196 1.399 10 30 DDEERN [NH3+][C@@H](CCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-] ZINC000218521548 354313610 /nfs/dbraw/zinc/31/36/10/354313610.db2.gz YZKPSMWNISGZFQ-XEPABTDDSA-N 0 0 311.254 1.093 10 30 DDEERN CN(C[C@@H]1CCc2nccn2C1)S(=O)(=O)CC1(C#N)CC1 ZINC000328629564 354552737 /nfs/dbraw/zinc/55/27/37/354552737.db2.gz 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