smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCC1(CCC(=O)NCCc2cnn(C)c2)N=N1 ZINC000952879521 910438064 /nfs/dbraw/zinc/43/80/64/910438064.db2.gz FGWOATMOIDMYJB-UHFFFAOYSA-N 0 0 273.340 1.435 50 30 CDEARN C#CCCC1(CCC(=O)NC2(CC(N)=O)CCC2)N=N1 ZINC000952880846 910444389 /nfs/dbraw/zinc/44/43/89/910444389.db2.gz JEVWIKAPMQOCTB-UHFFFAOYSA-N 0 0 276.340 1.256 50 30 CDEARN C=C1CC(C)(c2noc([C@H]3CC(=O)N(CCOC)C3)n2)C1 ZINC000585120359 930992275 /nfs/dbraw/zinc/99/22/75/930992275.db2.gz JLSMQRYZXWJVDS-NSHDSACASA-N 0 0 291.351 1.640 50 30 CDEARN N#Cc1ccccc1S(=O)(=O)N1CC(C(F)F)C1 ZINC000585391437 932833666 /nfs/dbraw/zinc/83/36/66/932833666.db2.gz NQLOSJAGBQERBG-UHFFFAOYSA-N 0 0 272.276 1.444 50 30 CDEARN Cc1cc(S(=O)(=O)NC[C@@H](C)C#N)cnc1Cl ZINC000096444892 230374183 /nfs/dbraw/zinc/37/41/83/230374183.db2.gz IYMMHIAVSQLOBL-ZETCQYMHSA-N 0 0 273.745 1.481 50 30 CDEARN O=C(NCC#Cc1ccccn1)[C@@H](O)c1ccccc1 ZINC000096489123 230382253 /nfs/dbraw/zinc/38/22/53/230382253.db2.gz GVHFTPSXTGKPDR-HNNXBMFYSA-N 0 0 266.300 1.283 50 30 CDEARN Cc1ccc(-c2noc(-c3ccc(C#N)nc3)n2)nn1 ZINC000095529600 185004751 /nfs/dbraw/zinc/00/47/51/185004751.db2.gz HFQVJOJWBPLBTE-UHFFFAOYSA-N 0 0 264.248 1.769 50 30 CDEARN C=C(C)COc1ccccc1NC(=O)N(C)C[C@H](O)CO ZINC000095528448 185004847 /nfs/dbraw/zinc/00/48/47/185004847.db2.gz ZQHBYWWRCQMLMA-LBPRGKRZSA-N 0 0 294.351 1.458 50 30 CDEARN C=CCN1CC[C@@H](N(C)C(=O)Nc2ccncc2C)C1=O ZINC000253429318 361940877 /nfs/dbraw/zinc/94/08/77/361940877.db2.gz SSCISSSZRSNDLH-CYBMUJFWSA-N 0 0 288.351 1.641 50 30 CDEARN COc1cncc(N2CCN(c3ncncc3C#N)CC2)c1 ZINC000585132777 342215246 /nfs/dbraw/zinc/21/52/46/342215246.db2.gz UXGZOUHXMWALNH-UHFFFAOYSA-N 0 0 296.334 1.078 50 30 CDEARN CC[C@@H](CC#N)NC(=O)c1cc(=O)c2ccccc2n1C ZINC000585140817 342218830 /nfs/dbraw/zinc/21/88/30/342218830.db2.gz JTKVFWFENCMAHU-NSHDSACASA-N 0 0 283.331 1.961 50 30 CDEARN O=C1CS/C(=N/N=C/c2ccc(Br)o2)N1 ZINC000006243050 539069394 /nfs/dbraw/zinc/06/93/94/539069394.db2.gz WSMIQCUIIYWQJG-XCVCLJGOSA-N 0 0 288.126 1.595 50 30 CDEARN COC(=O)[C@@]1(C)CCN(C(=O)c2sccc2C#N)C1 ZINC000084673503 342267195 /nfs/dbraw/zinc/26/71/95/342267195.db2.gz GAPLBCPRUKXETQ-ZDUSSCGKSA-N 0 0 278.333 1.645 50 30 CDEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCO[C@H](C)C1 ZINC000036389835 362028867 /nfs/dbraw/zinc/02/88/67/362028867.db2.gz YKOIKTDFZVSRJG-DYEKYZERSA-N 0 0 267.373 1.150 50 30 CDEARN O=c1[nH]cc(N=Cc2cc(Cl)ccc2O)c(=O)[nH]1 ZINC000000349490 362066939 /nfs/dbraw/zinc/06/69/39/362066939.db2.gz QGYSILWPKRLXKZ-YIXHJXPBSA-N 0 0 265.656 1.173 50 30 CDEARN C=CC[C@@H](CC)NC(=O)NCC1(OC)CCOCC1 ZINC000252496767 342382456 /nfs/dbraw/zinc/38/24/56/342382456.db2.gz PRJZWSFWQDMETB-GFCCVEGCSA-N 0 0 270.373 1.836 50 30 CDEARN C=CCNC(=O)CN1CCN(c2ccccc2OC)CC1 ZINC000012534058 136378828 /nfs/dbraw/zinc/37/88/28/136378828.db2.gz GHDNOABEBJHCDF-UHFFFAOYSA-N 0 0 289.379 1.119 50 30 CDEARN N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCCOC3)C2)cc1 ZINC000184333949 343820537 /nfs/dbraw/zinc/82/05/37/343820537.db2.gz CWVQFIDJUJMWEL-CYBMUJFWSA-N 0 0 286.331 1.574 50 30 CDEARN CN(CCCc1[nH]nc(N)c1C#N)c1cncc(Cl)n1 ZINC000096453243 529897504 /nfs/dbraw/zinc/89/75/04/529897504.db2.gz UMPACCFXSUTUCE-UHFFFAOYSA-N 0 0 291.746 1.376 50 30 CDEARN CN(Cc1cccc(C#N)c1)C(=O)C1CCOCC1 ZINC000025102376 362292011 /nfs/dbraw/zinc/29/20/11/362292011.db2.gz LSCRJOWTISPEIG-UHFFFAOYSA-N 0 0 258.321 1.943 50 30 CDEARN Cn1cc(CCCNC(=O)c2ccccc2C#N)cn1 ZINC000222816510 362562423 /nfs/dbraw/zinc/56/24/23/362562423.db2.gz NVMOJWQBEAYLBE-UHFFFAOYSA-N 0 0 268.320 1.654 50 30 CDEARN Cc1ccn(CC(=O)N(C)Cc2ccco2)c(=O)c1C#N ZINC000097141214 185545286 /nfs/dbraw/zinc/54/52/86/185545286.db2.gz INUWPZDYQJNOOE-UHFFFAOYSA-N 0 0 285.303 1.280 50 30 CDEARN N#Cc1cc(N[C@H]2CCC[C@H](C(N)=O)C2)ccc1[N+](=O)[O-] ZINC000097144904 185548026 /nfs/dbraw/zinc/54/80/26/185548026.db2.gz SAXIKHMPGZSJSZ-ONGXEEELSA-N 0 0 288.307 1.922 50 30 CDEARN C=C[C@](C)(O)CC(=O)N1CCN(c2ccc(O)cc2)CC1 ZINC000253419745 136711130 /nfs/dbraw/zinc/71/11/30/136711130.db2.gz RPUWHDIPIQIZEG-INIZCTEOSA-N 0 0 290.363 1.368 50 30 CDEARN N#CCCn1nnnc1Cc1ccc(Br)cc1 ZINC000193423201 362919385 /nfs/dbraw/zinc/91/93/85/362919385.db2.gz OUGCTETWMNGLMX-UHFFFAOYSA-N 0 0 292.140 1.940 50 30 CDEARN C[C@@]1(C#N)CCCN(C(=O)CCCN2CCOCC2)C1 ZINC000584896908 349357966 /nfs/dbraw/zinc/35/79/66/349357966.db2.gz ZBQOXYCEMDETHR-HNNXBMFYSA-N 0 0 279.384 1.251 50 30 CDEARN CC(C)c1noc([C@H](C)NC(=O)c2cc(C#N)c[nH]2)n1 ZINC000584890577 349349319 /nfs/dbraw/zinc/34/93/19/349349319.db2.gz FCZDGMAJHIXLCB-QMMMGPOBSA-N 0 0 273.296 1.884 50 30 CDEARN Cc1cc(C(=O)N[C@H](C#N)c2ccsc2)n(C)n1 ZINC000034293912 363191826 /nfs/dbraw/zinc/19/18/26/363191826.db2.gz YJJMDOHBPOJNCI-SNVBAGLBSA-N 0 0 260.322 1.785 50 30 CDEARN C=CCN(CC=C)C(=O)COc1ccccc1C(N)=O ZINC000004550268 363244598 /nfs/dbraw/zinc/24/45/98/363244598.db2.gz KSLALEQCBUPQIR-UHFFFAOYSA-N 0 0 274.320 1.365 50 30 CDEARN CNC(=O)O/N=C(\Cc1nccn1C)c1ccccc1 ZINC000000971570 355925265 /nfs/dbraw/zinc/92/52/65/355925265.db2.gz WGGGGKSXHFGBSG-SFQUDFHCSA-N 0 0 272.308 1.723 50 30 CDEARN COc1ccc(C(=O)/C(=C/N(C)C)S(C)(=O)=O)cc1 ZINC000001397045 355933619 /nfs/dbraw/zinc/93/36/19/355933619.db2.gz ARYNVRTWXNHMPO-XFXZXTDPSA-N 0 0 283.349 1.326 50 30 CDEARN CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F ZINC000000081627 355884444 /nfs/dbraw/zinc/88/44/44/355884444.db2.gz FDGWVUARFYMMMF-LBPRGKRZSA-N 0 0 279.267 1.102 50 30 CDEARN COC(=O)C1=C(C(C)=O)[C@H](c2ccccc2)N2NN=NC2=N1 ZINC000000106450 355886911 /nfs/dbraw/zinc/88/69/11/355886911.db2.gz OLERZHLTUKNSTM-LBPRGKRZSA-N 0 0 299.290 1.301 50 30 CDEARN Ic1cccc(/C=N/n2cnnc2)c1 ZINC000000281852 355900943 /nfs/dbraw/zinc/90/09/43/355900943.db2.gz CWUMZUDYAMUJQZ-WLRTZDKTSA-N 0 0 298.087 1.765 50 30 CDEARN Oc1ccc(CN=Nc2nccnc2Cl)c(O)c1 ZINC000004595737 356038454 /nfs/dbraw/zinc/03/84/54/356038454.db2.gz ZZGUTSFAPDWRMW-GIDUJCDVSA-N 0 0 264.672 1.987 50 30 CDEARN CN1C(=O)CS/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000004711392 356040873 /nfs/dbraw/zinc/04/08/73/356040873.db2.gz JIAPSHDSWJUELR-PFONDFGASA-N 0 0 291.376 1.716 50 30 CDEARN NC(=O)N/C(CSc1ccc(Cl)cc1)=N\O ZINC000004323392 356027691 /nfs/dbraw/zinc/02/76/91/356027691.db2.gz PCZSUZFEQLWSJK-UHFFFAOYSA-N 0 0 259.718 1.888 50 30 CDEARN CC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000013572895 356349723 /nfs/dbraw/zinc/34/97/23/356349723.db2.gz QAZSDLODTJJGFT-LBPRGKRZSA-N 0 0 291.332 1.977 50 30 CDEARN OCCNC(=S)Nc1ccc2c(c1)OCCO2 ZINC000013659088 356352157 /nfs/dbraw/zinc/35/21/57/356352157.db2.gz PQSNGVIGWCGJFV-UHFFFAOYSA-N 0 0 254.311 1.148 50 30 CDEARN Cc1csc(-c2c(O)cn(N=Cc3ccncc3)c2N)n1 ZINC000013727693 356354566 /nfs/dbraw/zinc/35/45/66/356354566.db2.gz JGLMIRRUMVTMLW-UBKPWBPPSA-N 0 0 299.359 1.393 50 30 CDEARN N#CCN(c1nccs1)S(=O)(=O)c1ccccc1 ZINC000018030459 356465347 /nfs/dbraw/zinc/46/53/47/356465347.db2.gz BFPOQBNAAPRTOK-UHFFFAOYSA-N 0 0 279.346 1.862 50 30 CDEARN COc1ccc(CN=NC(N)=S)cc1[N+](=O)[O-] ZINC000018130059 356467656 /nfs/dbraw/zinc/46/76/56/356467656.db2.gz WIARQFBMZHJYJL-VZUCSPMQSA-N 0 0 254.271 1.182 50 30 CDEARN C=CCNC(=S)NC[C@H]1COc2ccccc2O1 ZINC000002999596 356815306 /nfs/dbraw/zinc/81/53/06/356815306.db2.gz JHOWJDLZRMTSQI-JTQLQIEISA-N 0 0 264.350 1.477 50 30 CDEARN CN1CCN(C)C1=NSc1ccccc1[N+](=O)[O-] ZINC000000535562 357210514 /nfs/dbraw/zinc/21/05/14/357210514.db2.gz JPTHBMADAUEYHH-UHFFFAOYSA-N 0 0 266.326 1.835 50 30 CDEARN C[C@H](CCN1CCCC1=O)OC(=O)c1cc(C#N)cn1C ZINC000095409368 357222670 /nfs/dbraw/zinc/22/26/70/357222670.db2.gz JYYZYHATAGUUIJ-LLVKDONJSA-N 0 0 289.335 1.455 50 30 CDEARN Cc1ccccc1C(=O)/C=C\c1cn(C)c(=O)n(C)c1=O ZINC000098054453 358287857 /nfs/dbraw/zinc/28/78/57/358287857.db2.gz SYPBZZBBYCFFAQ-HJWRWDBZSA-N 0 0 284.315 1.289 50 30 CDEARN CCS(=O)(=O)N(C)CCCNc1ccc(C)c(C#N)n1 ZINC000195576692 358567832 /nfs/dbraw/zinc/56/78/32/358567832.db2.gz DMIMHAMFJBZSEH-UHFFFAOYSA-N 0 0 296.396 1.345 50 30 CDEARN CCCCNC(=O)[C@H](C#N)c1nccn1C(F)F ZINC000095443925 358643355 /nfs/dbraw/zinc/64/33/55/358643355.db2.gz MCLHKMSHCNQMEK-MRVPVSSYSA-N 0 0 256.256 1.802 50 30 CDEARN CCOC(=O)C(N)=CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000100919972 358837614 /nfs/dbraw/zinc/83/76/14/358837614.db2.gz VTNMLEZYIPFWRC-YFHOEESVSA-N 0 0 264.237 1.183 50 30 CDEARN CC[C@@H](CO)NC(=O)Nc1ccc(F)cc1C#N ZINC000084733824 358979363 /nfs/dbraw/zinc/97/93/63/358979363.db2.gz FTSJWQKKJIWFPD-JTQLQIEISA-N 0 0 251.261 1.590 50 30 CDEARN C[C@@H](OC(=O)C1CC1)C(=O)Nc1sccc1C#N ZINC000014672290 359083646 /nfs/dbraw/zinc/08/36/46/359083646.db2.gz FOYZSKPRIZBNGA-SSDOTTSWSA-N 0 0 264.306 1.900 50 30 CDEARN CCc1nc(C#N)cc(N2C[C@H](C)O[C@@H](C3CC3)C2)n1 ZINC000408524390 359932881 /nfs/dbraw/zinc/93/28/81/359932881.db2.gz TWSPYEMASFBMDD-GXFFZTMASA-N 0 0 272.352 1.914 50 30 CDEARN COC(=O)[C@H]1CN([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000107519737 360304944 /nfs/dbraw/zinc/30/49/44/360304944.db2.gz FGOFVLDOQGBCPG-LALPHHSUSA-N 0 0 288.347 1.882 50 30 CDEARN OC[C@@H](C#CC[NH+]1CCCC1)NCc1ccccc1 ZINC000000185564 361442345 /nfs/dbraw/zinc/44/23/45/361442345.db2.gz SVBOAMBQNUZVTL-MRXNPFEDSA-N 0 0 258.365 1.236 50 30 CDEARN C=CCn1c2nc(C)cc(C(=O)OC)c2c(=O)[nH]c1=S ZINC000020605608 364100426 /nfs/dbraw/zinc/10/04/26/364100426.db2.gz UNMLEICRYFQGHP-UHFFFAOYSA-N 0 0 291.332 1.735 50 30 CDEARN N#Cc1ccc(N2[C@@H]3CCCC[C@@H]3C[C@H]2C(N)=O)nc1 ZINC000240244176 364146285 /nfs/dbraw/zinc/14/62/85/364146285.db2.gz DKOVPDKZCNIQNE-UPJWGTAASA-N 0 0 270.336 1.576 50 30 CDEARN C#CCN1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000089946682 366975462 /nfs/dbraw/zinc/97/54/62/366975462.db2.gz FUQMUDZGRFZRDH-UHFFFAOYSA-N 0 0 277.299 1.485 50 30 CDEARN C=C[C@H](C)NC(=O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C=C ZINC000252510581 367663321 /nfs/dbraw/zinc/66/33/21/367663321.db2.gz AKNQSSRMJNIVLW-WUHRBBMRSA-N 0 0 264.369 1.784 50 30 CDEARN CC(=NNc1[nH]c(=O)nnc1C)c1ccc(F)cc1 ZINC000003947144 371940761 /nfs/dbraw/zinc/94/07/61/371940761.db2.gz OTMCJMSWLXYEQH-VIZOYTHASA-N 0 0 261.260 1.449 50 30 CDEARN CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](OS(C)(=O)=O)C1 ZINC000169810697 372093239 /nfs/dbraw/zinc/09/32/39/372093239.db2.gz QRPYWWTUGXBLGA-IUCAKERBSA-N 0 0 297.348 1.310 50 30 CDEARN CC(C)OC(=O)CCNS(=O)(=O)c1cccc(C#N)c1 ZINC000015358829 373009208 /nfs/dbraw/zinc/00/92/08/373009208.db2.gz NMXRXEHIQGOSSG-UHFFFAOYSA-N 0 0 296.348 1.178 50 30 CDEARN CC(=O)ON=C(Nc1ccc(C)cc1C)c1nonc1N ZINC000017730133 373675798 /nfs/dbraw/zinc/67/57/98/373675798.db2.gz UGRGVHVHVRVTTK-UHFFFAOYSA-N 0 0 289.295 1.605 50 30 CDEARN O=[N+]([O-])c1cccc(/C=N/[C@@H]2CCS(=O)(=O)C2)c1 ZINC000002404805 374362138 /nfs/dbraw/zinc/36/21/38/374362138.db2.gz HFRWGLYSXZBXRM-CEXMDJMXSA-N 0 0 268.294 1.201 50 30 CDEARN N#CC1(C(=O)NCCSCCCO)CCCC1 ZINC000095416232 374917928 /nfs/dbraw/zinc/91/79/28/374917928.db2.gz NAMCDKDMSZLBJL-UHFFFAOYSA-N 0 0 256.371 1.302 50 30 CDEARN CC[C@H](C#N)S(=O)(=O)NC1(c2cccc(C#N)c2)CC1 ZINC000095439839 374941761 /nfs/dbraw/zinc/94/17/61/374941761.db2.gz RHYOVYNNLNONKU-CYBMUJFWSA-N 0 0 289.360 1.769 50 30 CDEARN C#CCOc1ccc(C(=O)N2CCC[C@@H]2CO)cc1 ZINC000095443622 374944806 /nfs/dbraw/zinc/94/48/06/374944806.db2.gz VVDORRIVLFVJTJ-CYBMUJFWSA-N 0 0 259.305 1.296 50 30 CDEARN Cc1nn2c(c1C#N)NC(=O)[C@@H]2CC(=O)Nc1ccccc1 ZINC000096194531 375061697 /nfs/dbraw/zinc/06/16/97/375061697.db2.gz KABFDDIZJCLDMW-LBPRGKRZSA-N 0 0 295.302 1.585 50 30 CDEARN C#C[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)C(C)C ZINC000253397618 189988019 /nfs/dbraw/zinc/98/80/19/189988019.db2.gz HXHAUHRRDWJSGB-VHSXEESVSA-N 0 0 290.285 1.171 50 30 CDEARN N#Cc1ncn(Cc2noc(-c3ccc(Cl)cc3)n2)n1 ZINC000028189867 375205640 /nfs/dbraw/zinc/20/56/40/375205640.db2.gz RAEXFEPPIZNGKV-UHFFFAOYSA-N 0 0 286.682 1.901 50 30 CDEARN CCNc1nc(N=NC2CCSC2)nc(NCC)n1 ZINC000254629549 375289051 /nfs/dbraw/zinc/28/90/51/375289051.db2.gz UTWZKBAGJIXZJG-UHFFFAOYSA-N 0 0 281.389 1.640 50 30 CDEARN COC(=O)c1c(O)cc(Br)cc1C#N ZINC000263625151 284514461 /nfs/dbraw/zinc/51/44/61/284514461.db2.gz XEQOODOEAKLATD-UHFFFAOYSA-N 0 0 256.055 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Cc1[nH][nH]c(=O)c1[C@@H](c1cccc(F)c1)C(C#N)C#N ZINC000100366803 327213970 /nfs/dbraw/zinc/21/39/70/327213970.db2.gz JNSKNRAJYKPTPU-STQMWFEESA-N 0 0 270.267 1.695 50 30 CDEARN C=C(Cl)CN1CCCc2c1cccc2S(N)(=O)=O ZINC000240471645 534436919 /nfs/dbraw/zinc/43/69/19/534436919.db2.gz GDKRPGLLFQIYAH-UHFFFAOYSA-N 0 0 286.784 1.839 50 30 CDEARN CC(C)OCCCNS(=O)(=O)c1cccc(C#N)c1 ZINC000022307663 519764643 /nfs/dbraw/zinc/76/46/43/519764643.db2.gz YTGARCIYNKJMTE-UHFFFAOYSA-N 0 0 282.365 1.652 50 30 CDEARN Cc1ccc(OCC(=O)ONC(=N)c2ccncc2)cc1C ZINC000008573263 525397822 /nfs/dbraw/zinc/39/78/22/525397822.db2.gz JMDWGHPOWRAOAW-UHFFFAOYSA-N 0 0 299.330 1.941 50 30 CDEARN Cc1c(C[C@@H](C#N)C(=O)Nc2cccc(O)c2)cnn1C ZINC000061718173 525737445 /nfs/dbraw/zinc/73/74/45/525737445.db2.gz ZSSOHEFFMMQRFS-NSHDSACASA-N 0 0 284.319 1.755 50 30 CDEARN N=C(NOC(=O)c1ccn(C(F)F)n1)c1cccs1 ZINC000006926682 526811371 /nfs/dbraw/zinc/81/13/71/526811371.db2.gz PXYBXRNQICMPLI-UHFFFAOYSA-N 0 0 286.263 1.817 50 30 CDEARN C=CCCCN(C)C(=O)Nc1cc(OC)ncn1 ZINC000096501628 527186463 /nfs/dbraw/zinc/18/64/63/527186463.db2.gz NFYGUATZGCKKSH-UHFFFAOYSA-N 0 0 250.302 1.915 50 30 CDEARN CCO[C@@H]1C[C@H](O)C12CCN(c1ncccc1C#N)CC2 ZINC000095400815 535522753 /nfs/dbraw/zinc/52/27/53/535522753.db2.gz JHGROMYYMGEVNY-UONOGXRCSA-N 0 0 287.363 1.710 50 30 CDEARN C=C(C)CN(Cc1ccccc1)C(=O)CCC(N)=O ZINC000863948143 694311260 /nfs/dbraw/zinc/31/12/60/694311260.db2.gz LTEQUZLYKRPTFC-UHFFFAOYSA-N 0 0 260.337 1.857 50 30 CDEARN C=C(C)CNC(=S)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000012727486 694312438 /nfs/dbraw/zinc/31/24/38/694312438.db2.gz OOWRQOHQMLKBOX-UHFFFAOYSA-N 0 0 278.337 1.969 50 30 CDEARN C=CCNS(=O)(=O)c1cc2c(cc1C)NC(=O)[C@@H](C)O2 ZINC000675029665 899883739 /nfs/dbraw/zinc/88/37/39/899883739.db2.gz DSUDTPSHRFYVPV-SECBINFHSA-N 0 0 296.348 1.179 50 30 CDEARN C#CCCC1(CCC(=O)NCc2ccnn2C)N=N1 ZINC000952883578 910455757 /nfs/dbraw/zinc/45/57/57/910455757.db2.gz VFLSVDGQSCLGMV-UHFFFAOYSA-N 0 0 259.313 1.392 50 30 CDEARN COc1ccc([C@H]2Cn3nnc(C#N)c3CO2)cc1 ZINC000643919640 936746299 /nfs/dbraw/zinc/74/62/99/936746299.db2.gz UUAOVXHFOWEPMC-CYBMUJFWSA-N 0 0 256.265 1.430 50 30 CDEARN COc1cc(C=Nn2c(C)nnc2C)cc(OC)c1O ZINC000254500474 935245399 /nfs/dbraw/zinc/24/53/99/935245399.db2.gz ATABOEDNNNDRQX-UHFFFAOYSA-N 0 0 276.296 1.500 50 30 CDEARN N#Cc1ncn(Cc2ccccc2Br)n1 ZINC000014143683 230371474 /nfs/dbraw/zinc/37/14/74/230371474.db2.gz GYRMVUGQGFTBQQ-UHFFFAOYSA-N 0 0 263.098 1.961 50 30 CDEARN C[C@H](C#N)NS(=O)(=O)c1cccc2ncccc21 ZINC000096484828 230381176 /nfs/dbraw/zinc/38/11/76/230381176.db2.gz JIENQLRHTZERJX-SECBINFHSA-N 0 0 261.306 1.425 50 30 CDEARN Cc1ccc(N2CC[C@H](C(=O)OCC#N)C2=O)cc1C ZINC000095955554 185042063 /nfs/dbraw/zinc/04/20/63/185042063.db2.gz HMCYYHFBXDMQKO-ZDUSSCGKSA-N 0 0 272.304 1.723 50 30 CDEARN COC(=O)c1ccccc1Cn1cccc(C#N)c1=O ZINC000096009608 185064436 /nfs/dbraw/zinc/06/44/36/185064436.db2.gz ATBJBZANONCARZ-UHFFFAOYSA-N 0 0 268.272 1.555 50 30 CDEARN C#CC[C@H](CC)NC(=O)N1CCC[C@H](C2(C)OCCO2)C1 ZINC000096009968 185064690 /nfs/dbraw/zinc/06/46/90/185064690.db2.gz IBKOTISEZBPJRQ-KBPBESRZSA-N 0 0 294.395 1.973 50 30 CDEARN C#C[C@H](NC(=O)NCC[C@@H](C)[S@@](C)=O)C(C)C ZINC000252519025 361849810 /nfs/dbraw/zinc/84/98/10/361849810.db2.gz ARSYHOYBHQGDHK-VGTOOOLASA-N 0 0 258.387 1.101 50 30 CDEARN C#C[C@@H](CO)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000585141992 342219809 /nfs/dbraw/zinc/21/98/09/342219809.db2.gz KRWQSNGLNZENEJ-LBPRGKRZSA-N 0 0 281.377 1.257 50 30 CDEARN N#Cc1ccc(N2CC[C@H](Cc3ccncc3)C2)nn1 ZINC000611763919 346873356 /nfs/dbraw/zinc/87/33/56/346873356.db2.gz PWELASOWRNKMPH-CYBMUJFWSA-N 0 0 265.320 1.812 50 30 CDEARN NS(=O)(=O)c1ccc(NC=CC(=O)c2ccco2)cc1 ZINC000107066595 342269823 /nfs/dbraw/zinc/26/98/23/342269823.db2.gz GXLWPNZEITZEBS-BQYQJAHWSA-N 0 0 292.316 1.736 50 30 CDEARN CCc1nc(C#N)cc(N[C@H]2CCCC[C@@H]2C#N)n1 ZINC000585098938 362038025 /nfs/dbraw/zinc/03/80/25/362038025.db2.gz TWLDFDCXJRNDEB-PWSUYJOCSA-N 0 0 255.325 1.827 50 30 CDEARN C#CCNC(=O)N(C)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000079028970 362150320 /nfs/dbraw/zinc/15/03/20/362150320.db2.gz NVXSPMHREYYNPP-CYBMUJFWSA-N 0 0 289.310 1.206 50 30 CDEARN N#Cc1c(N2CCC[C@H](CC(N)=O)C2)nc2ccccn12 ZINC000097082600 185524388 /nfs/dbraw/zinc/52/43/88/185524388.db2.gz BXFYPFQXOQBUJO-LLVKDONJSA-N 0 0 283.335 1.298 50 30 CDEARN COC(=O)C1(NCc2ccc(F)c(C#N)c2)CCC1 ZINC000097109625 185536050 /nfs/dbraw/zinc/53/60/50/185536050.db2.gz IRLJENSPCHYYSP-UHFFFAOYSA-N 0 0 262.284 1.883 50 30 CDEARN CC(=O)C(=NNc1ccccc1C)N1CCOCC1 ZINC000084459724 178890406 /nfs/dbraw/zinc/89/04/06/178890406.db2.gz LYJVIKGETNIJGO-JQIJEIRASA-N 0 0 261.325 1.642 50 30 CDEARN Cn1ncnc1SCCOc1ccccc1C#N ZINC000097375619 185592707 /nfs/dbraw/zinc/59/27/07/185592707.db2.gz NHCGWBVPYGVFTK-UHFFFAOYSA-N 0 0 260.322 1.858 50 30 CDEARN C[C@H]1OCC[C@H]1C(=O)N1CC(Oc2ccc(C#N)cc2)C1 ZINC000130274010 346667092 /nfs/dbraw/zinc/66/70/92/346667092.db2.gz IWGKVGPPJQXLQE-IAQYHMDHSA-N 0 0 286.331 1.573 50 30 CDEARN Cc1noc(C)c1CN1CCN(c2ccc(C#N)nc2)CC1 ZINC000267404751 136604473 /nfs/dbraw/zinc/60/44/73/136604473.db2.gz QLDZFDCAEQQHML-UHFFFAOYSA-N 0 0 297.362 1.880 50 30 CDEARN N#Cc1ncn(CC(=O)Nc2cccc3ncccc32)n1 ZINC000012852201 362780544 /nfs/dbraw/zinc/78/05/44/362780544.db2.gz GRPCYRLDGFLULV-UHFFFAOYSA-N 0 0 278.275 1.337 50 30 CDEARN COC(=O)N1CCCC[C@H]1C(=O)N1CCC(C)(C#N)CC1 ZINC000584891700 349351263 /nfs/dbraw/zinc/35/12/63/349351263.db2.gz RWESUJRYIKVQHZ-LBPRGKRZSA-N 0 0 293.367 1.760 50 30 CDEARN N#CCC[C@H](C#N)Cn1cnc(C2CCC2)cc1=O ZINC000090070844 179911665 /nfs/dbraw/zinc/91/16/65/179911665.db2.gz WYRGXHDCWZAKDO-LLVKDONJSA-N 0 0 256.309 1.954 50 30 CDEARN CC(C)Oc1ccc(S(=O)(=O)NC2(C#N)CC2)cc1 ZINC000091052816 180092170 /nfs/dbraw/zinc/09/21/70/180092170.db2.gz VFTTYVLMHIWWQT-UHFFFAOYSA-N 0 0 280.349 1.808 50 30 CDEARN C[C@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@@H]1C ZINC000110587687 186303868 /nfs/dbraw/zinc/30/38/68/186303868.db2.gz GPKLJTLVPADMLG-KGLIPLIRSA-N 0 0 293.411 1.686 50 30 CDEARN C#CCCOC(=O)N[C@H](C)Cc1c(C)noc1C ZINC000583650990 366009143 /nfs/dbraw/zinc/00/91/43/366009143.db2.gz CRSUOEDIZVUWLC-SECBINFHSA-N 0 0 250.298 1.972 50 30 CDEARN CCc1nccn1CCCNC(=O)N1CCC[C@@H](C#N)C1 ZINC000426380360 358499548 /nfs/dbraw/zinc/49/95/48/358499548.db2.gz JSPJIDHGUUJJNS-ZDUSSCGKSA-N 0 0 289.383 1.781 50 30 CDEARN N#CCn1cnc2c(cnn2-c2ccccc2)c1=O ZINC000000158833 355892549 /nfs/dbraw/zinc/89/25/49/355892549.db2.gz XERSRZBBPCHBNF-UHFFFAOYSA-N 0 0 251.249 1.106 50 30 CDEARN C(OCC1CCC(COC[C@H]2CO2)CC1)[C@@H]1CO1 ZINC000001850650 355953509 /nfs/dbraw/zinc/95/35/09/355953509.db2.gz VQMQXWYQIIUJIT-LLZFXZEUSA-N 0 0 256.342 1.624 50 30 CDEARN Cc1nnc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)n1N ZINC000004199592 356021820 /nfs/dbraw/zinc/02/18/20/356021820.db2.gz RTCSZKSKERTANQ-WLRTZDKTSA-N 0 0 295.690 1.308 50 30 CDEARN Cn1cccc1/C=N/N1CCN(c2ccccn2)CC1 ZINC000006132337 356068666 /nfs/dbraw/zinc/06/86/66/356068666.db2.gz SOSMYCLKUZHNOA-GHRIWEEISA-N 0 0 269.352 1.576 50 30 CDEARN C/C(=N\NS(C)(=O)=O)c1ccc(Br)cc1 ZINC000012343275 356293938 /nfs/dbraw/zinc/29/39/38/356293938.db2.gz PARKLVSWRQRZNR-YRNVUSSQSA-N 0 0 291.170 1.722 50 30 CDEARN N#Cc1c2ncnc(NCCCO)c2n2c1CCCCC2 ZINC000004350889 356308500 /nfs/dbraw/zinc/30/85/00/356308500.db2.gz VBJQURXKYJLJAP-UHFFFAOYSA-N 0 0 285.351 1.824 50 30 CDEARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC#N)C1=O ZINC000004514161 356378456 /nfs/dbraw/zinc/37/84/56/356378456.db2.gz HUTUSAAVRMCTDZ-CYBMUJFWSA-N 0 0 261.256 1.506 50 30 CDEARN CN(C)c1ccnc(-n2cccc2/C=N/O)c1C#N ZINC000015987526 356429057 /nfs/dbraw/zinc/42/90/57/356429057.db2.gz GNYZXMKQORGAOW-CXUHLZMHSA-N 0 0 255.281 1.618 50 30 CDEARN COC(=O)C1=C(C)NC(=Cc2ccc(O)cc2)C1=O ZINC000018167368 356468476 /nfs/dbraw/zinc/46/84/76/356468476.db2.gz HRAPEJJHIPXRJD-XFFZJAGNSA-N 0 0 259.261 1.352 50 30 CDEARN CC(=O)N(c1ccccc1)C1CC(=N\O)/C(=N/O)C1 ZINC000006692496 363532473 /nfs/dbraw/zinc/53/24/73/363532473.db2.gz KMCHZUPGAINXKB-QUMQEAAQSA-N 0 0 261.281 1.862 50 30 CDEARN C=CCON1C(=O)C(=O)N(OCC=C)[C@H]2CCCC[C@H]21 ZINC000012436744 356619502 /nfs/dbraw/zinc/61/95/02/356619502.db2.gz MHZZBALCEWFUSG-TXEJJXNPSA-N 0 0 280.324 1.204 50 30 CDEARN C#C[C@@](C)(CC)NS(=O)(=O)c1c(C)nn(C)c1C ZINC000384213544 356645244 /nfs/dbraw/zinc/64/52/44/356645244.db2.gz PRSDFLLSSUANML-LBPRGKRZSA-N 0 0 269.370 1.117 50 30 CDEARN CC(C)Cc1nc(OCC(N)=O)c(C#N)c2c1CCC2 ZINC000013721462 357271731 /nfs/dbraw/zinc/27/17/31/357271731.db2.gz RCHRTWQHXMSWFD-UHFFFAOYSA-N 0 0 273.336 1.505 50 30 CDEARN CN(Cc1cnn(C)c1)c1ccc([N+](=O)[O-])cc1C#N ZINC000024585696 357486749 /nfs/dbraw/zinc/48/67/49/357486749.db2.gz KLEXGFSYHFZWFX-UHFFFAOYSA-N 0 0 271.280 1.836 50 30 CDEARN Cn1cc(C(N)=O)c(NCc2ccc(F)c(C#N)c2)n1 ZINC000097048085 357926682 /nfs/dbraw/zinc/92/66/82/357926682.db2.gz YSOAPUZHZOYMAE-UHFFFAOYSA-N 0 0 273.271 1.142 50 30 CDEARN N#Cc1ccc(CNC2(C(N)=O)CC2)c(Br)c1 ZINC000097110462 357986680 /nfs/dbraw/zinc/98/66/80/357986680.db2.gz YIWJCOBHJLRBGR-UHFFFAOYSA-N 0 0 294.152 1.428 50 30 CDEARN CCC(=O)[C@@H]1CCCCN1C(=O)c1c[nH]c(C#N)c1 ZINC000195567730 358566197 /nfs/dbraw/zinc/56/61/97/358566197.db2.gz KJZKPQDAUNJHJV-LBPRGKRZSA-N 0 0 259.309 1.860 50 30 CDEARN C=CCN(CC=C)S(=O)(=O)c1ccc(N)cc1 ZINC000002716166 358872310 /nfs/dbraw/zinc/87/23/10/358872310.db2.gz AXARZLMYPYOPDX-UHFFFAOYSA-N 0 0 252.339 1.632 50 30 CDEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)s1 ZINC000002722838 358876084 /nfs/dbraw/zinc/87/60/84/358876084.db2.gz XMUGRPOELPVXTE-UHFFFAOYSA-N 0 0 285.328 1.825 50 30 CDEARN C=CC[C@H](CO)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1 ZINC000192688587 363971220 /nfs/dbraw/zinc/97/12/20/363971220.db2.gz MPMXZDMSGHPKNY-GXTWGEPZSA-N 0 0 290.363 1.167 50 30 CDEARN CC#CC(=O)N[C@H](CCn1cncn1)c1ccccc1 ZINC000019794841 364081523 /nfs/dbraw/zinc/08/15/23/364081523.db2.gz QZJKAEGOJIGHOZ-CQSZACIVSA-N 0 0 268.320 1.549 50 30 CDEARN C#CCNC(=O)Cc1cccc(I)c1 ZINC000098019364 364972348 /nfs/dbraw/zinc/97/23/48/364972348.db2.gz LRPZBEZBUQGXRI-UHFFFAOYSA-N 0 0 299.111 1.583 50 30 CDEARN 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C=CCN1C[C@@H](C(=O)NC2(COC)CCCC2)CC1=O ZINC000952860289 910413257 /nfs/dbraw/zinc/41/32/57/910413257.db2.gz LABOOUGSBSLRDH-LBPRGKRZSA-N 0 0 280.368 1.096 50 30 CDEARN C#CC[C@H]1CCCN(c2nnnn2CC2CCOCC2)C1 ZINC000952880152 910442229 /nfs/dbraw/zinc/44/22/29/910442229.db2.gz ULHOPJCLSRZJMQ-ZDUSSCGKSA-N 0 0 289.383 1.339 50 30 CDEARN C#CC[C@H]1CCCN(c2nnnn2[C@H]2C[C@@H](OCC)C2)C1 ZINC000952881236 910444511 /nfs/dbraw/zinc/44/45/11/910444511.db2.gz ZGMRAZPXJXEIHC-MELADBBJSA-N 0 0 289.383 1.653 50 30 CDEARN C#CCCC1(CCC(=O)N[C@H]2CCCC[C@H]2C(N)=O)N=N1 ZINC000952881372 910448914 /nfs/dbraw/zinc/44/89/14/910448914.db2.gz MSBBSSCQFDPFOZ-NEPJUHHUSA-N 0 0 290.367 1.502 50 30 CDEARN C#CCCC1(CCC(=O)N2CCCN(C(C)=O)CC2)N=N1 ZINC000952882585 910450319 /nfs/dbraw/zinc/45/03/19/910450319.db2.gz NFINSNXDQMLASX-UHFFFAOYSA-N 0 0 290.367 1.423 50 30 CDEARN CO[C@H](CS(=O)(=O)Nc1cc(C#N)ccc1F)C1CC1 ZINC000585128564 931011970 /nfs/dbraw/zinc/01/19/70/931011970.db2.gz FZWYKHKFVHINDE-CYBMUJFWSA-N 0 0 298.339 1.864 50 30 CDEARN N#Cc1nccnc1N[C@@H]1c2ccccc2C[C@H]1O ZINC000096446500 230374813 /nfs/dbraw/zinc/37/48/13/230374813.db2.gz UWQHYZFRAQLFQE-CHWSQXEVSA-N 0 0 252.277 1.418 50 30 CDEARN N#CCN1CCC(CNC(=O)[C@@H]2COc3ccccc32)CC1 ZINC000096449611 230375466 /nfs/dbraw/zinc/37/54/66/230375466.db2.gz PJLXPQNHMAWVCU-OAHLLOKOSA-N 0 0 299.374 1.514 50 30 CDEARN CC(C)(C)c1nocc1C(=O)ONC(=N)c1ccccn1 ZINC000004390317 341995398 /nfs/dbraw/zinc/99/53/98/341995398.db2.gz AVLZNDWYDNCIBJ-UHFFFAOYSA-N 0 0 288.307 1.844 50 30 CDEARN C#CC[C@H](Nc1ccnc(Cc2ccccc2)n1)C(N)=O ZINC000097379195 342003275 /nfs/dbraw/zinc/00/32/75/342003275.db2.gz FOZXKSIQVXKDTI-ZDUSSCGKSA-N 0 0 280.331 1.357 50 30 CDEARN C#CCN(CC(F)(F)F)C(=O)c1cnn(CCC)c1 ZINC000096005634 185063017 /nfs/dbraw/zinc/06/30/17/185063017.db2.gz YNOGLXKMMPLVOY-UHFFFAOYSA-N 0 0 273.258 1.931 50 30 CDEARN CS(=O)(=O)C1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000096098165 185096977 /nfs/dbraw/zinc/09/69/77/185096977.db2.gz LLYAFLHPWFFDOO-UHFFFAOYSA-N 0 0 292.360 1.207 50 30 CDEARN O=C1N(O)c2ccccc2C[C@]1(O)Cc1ccccc1 ZINC000072233549 342273270 /nfs/dbraw/zinc/27/32/70/342273270.db2.gz CIKJWZGCVAIMPY-MRXNPFEDSA-N 0 0 269.300 1.939 50 30 CDEARN C=CCOc1ccccc1C(=O)N1CC(COC)C1 ZINC000585130889 362056165 /nfs/dbraw/zinc/05/61/65/362056165.db2.gz FOIYFJLTBZFZGI-UHFFFAOYSA-N 0 0 261.321 1.970 50 30 CDEARN N#Cc1ccc(N2CCN(Cc3cscn3)CC2)cn1 ZINC000610541565 346308088 /nfs/dbraw/zinc/30/80/88/346308088.db2.gz IMPMPDWNAMHJOM-UHFFFAOYSA-N 0 0 285.376 1.732 50 30 CDEARN N#Cc1ccc(Nc2ccc(CC(N)=O)cc2)nc1 ZINC000025574369 362785457 /nfs/dbraw/zinc/78/54/57/362785457.db2.gz DJFRDXHDVIJDOW-UHFFFAOYSA-N 0 0 252.277 1.725 50 30 CDEARN CC(C)c1cc(=O)n(CC(=O)Nc2ccccc2C#N)cn1 ZINC000036703842 362834743 /nfs/dbraw/zinc/83/47/43/362834743.db2.gz BDFVAOJQBCSADZ-UHFFFAOYSA-N 0 0 296.330 1.877 50 30 CDEARN CC(=O)c1nn(-c2ccccc2)c(=O)c(C#N)c1C ZINC000019878310 348745419 /nfs/dbraw/zinc/74/54/19/348745419.db2.gz IBVJWRFCSALCMR-UHFFFAOYSA-N 0 0 253.261 1.615 50 30 CDEARN OCC#Cc1ccc(-c2cn(CCn3cccn3)nn2)s1 ZINC000091417018 180149311 /nfs/dbraw/zinc/14/93/11/180149311.db2.gz NBSSLUBLEBTDDK-UHFFFAOYSA-N 0 0 299.359 1.247 50 30 CDEARN C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 ZINC000583651632 366017088 /nfs/dbraw/zinc/01/70/88/366017088.db2.gz QALCDZBJEGMWEI-SECBINFHSA-N 0 0 278.258 1.067 50 30 CDEARN Cc1ccn(CCO[C@H]2CCCCO2)c(=O)c1C#N ZINC000194719139 363016900 /nfs/dbraw/zinc/01/69/00/363016900.db2.gz KLXFHJSMDKWDTR-ZDUSSCGKSA-N 0 0 262.309 1.572 50 30 CDEARN COc1ccc(/C=N/n2cnnc2)cc1Br ZINC000000219335 355897397 /nfs/dbraw/zinc/89/73/97/355897397.db2.gz YZWJWILMGFILEF-LHHJGKSTSA-N 0 0 281.113 1.931 50 30 CDEARN O=C1NC(=S)NC(=O)C1=CC=NNc1ccccc1 ZINC000002161434 355962299 /nfs/dbraw/zinc/96/22/99/355962299.db2.gz HGIASVXFDAXJML-NTUHNPAUSA-N 0 0 274.305 1.382 50 30 CDEARN CC(C)N1C(=O)C(=O)N(Cc2cccc(C#N)c2)C1=O ZINC000010601754 356140573 /nfs/dbraw/zinc/14/05/73/356140573.db2.gz SKVKAESGHFVYQQ-UHFFFAOYSA-N 0 0 271.276 1.257 50 30 CDEARN CN(C)c1ccc(CN=NC(N)=S)cc1[N+](=O)[O-] ZINC000013522811 356347948 /nfs/dbraw/zinc/34/79/48/356347948.db2.gz CDTMSGWWJJZFEV-WUXMJOGZSA-N 0 0 267.314 1.239 50 30 CDEARN N#Cc1ccc(N2CC(n3ccnn3)C2)c([N+](=O)[O-])c1 ZINC000374785828 283153079 /nfs/dbraw/zinc/15/30/79/283153079.db2.gz XFXVFDBCYGJNRG-UHFFFAOYSA-N 0 0 270.252 1.119 50 30 CDEARN C=CCNC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2 ZINC000032774318 356366323 /nfs/dbraw/zinc/36/63/23/356366323.db2.gz GHKGUUMOEDAPMR-SNVBAGLBSA-N 0 0 291.303 1.305 50 30 CDEARN C[C@H](C#N)CN(C)S(=O)(=O)c1cccc(F)c1 ZINC000032927636 356452402 /nfs/dbraw/zinc/45/24/02/356452402.db2.gz JZUWPFFSESBKPM-SECBINFHSA-N 0 0 256.302 1.606 50 30 CDEARN CCCC/N=C1\SC(CC(N)=O)C(=O)N1CCCC ZINC000016810562 356447734 /nfs/dbraw/zinc/44/77/34/356447734.db2.gz BRASGUKKVKTIDC-QMLLPTRZSA-N 0 0 285.413 1.762 50 30 CDEARN COC(=O)C1=C(C)NC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000018045862 356465487 /nfs/dbraw/zinc/46/54/87/356465487.db2.gz BRTNFGHZFQBMRX-UXBLZVDNSA-N 0 0 289.287 1.361 50 30 biogenic CDEARN N#Cc1ccccc1N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687081 283216323 /nfs/dbraw/zinc/21/63/23/283216323.db2.gz WHQGYAGUPYGNCH-UHFFFAOYSA-N 0 0 259.309 1.155 50 30 CDEARN N#Cc1ccnc(N2CCc3nc[nH]c(=O)c3C2)c1Cl ZINC000253630190 283224076 /nfs/dbraw/zinc/22/40/76/283224076.db2.gz LGGQDLUUEDTUID-UHFFFAOYSA-N 0 0 287.710 1.665 50 30 CDEARN CC(C)N=Nc1nc2nonc2nc1N=NC(C)C ZINC000000535463 357210729 /nfs/dbraw/zinc/21/07/29/357210729.db2.gz PKMJBJXYHCMGHP-UHFFFAOYSA-N 0 0 262.277 1.628 50 30 CDEARN Cc1ccn(Cc2cccc(C(N)=O)c2)c(=O)c1C#N ZINC000097114971 357982627 /nfs/dbraw/zinc/98/26/27/357982627.db2.gz QJMIGLFBCJNGAV-UHFFFAOYSA-N 0 0 267.288 1.176 50 30 CDEARN Cc1ccc(C(=O)/C=C\c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000098054356 358283255 /nfs/dbraw/zinc/28/32/55/358283255.db2.gz MSXPSEYIZORHTE-HJWRWDBZSA-N 0 0 284.315 1.289 50 30 CDEARN C[C@@H](NC(=O)Cn1cnc(C#N)c1C#N)c1ccco1 ZINC000195565541 358565695 /nfs/dbraw/zinc/56/56/95/358565695.db2.gz RXJJSIYZGNWGNF-SECBINFHSA-N 0 0 269.264 1.097 50 30 CDEARN CCN(OS(=O)(=O)c1cc(F)cc(F)c1)C(C)=O ZINC000098072737 358811715 /nfs/dbraw/zinc/81/17/15/358811715.db2.gz HAYQRVRJSCPENO-UHFFFAOYSA-N 0 0 279.264 1.454 50 30 CDEARN CC(=O)N[C@H](C(=O)OCc1ccc(C#N)cc1)C(C)C ZINC000012345262 359100886 /nfs/dbraw/zinc/10/08/86/359100886.db2.gz HXMSWBGJGUXFTE-AWEZNQCLSA-N 0 0 274.320 1.762 50 30 CDEARN CCNC(=O)NC(=O)[C@@H](C)Oc1ccc(C#N)cc1Cl ZINC000012778745 359144378 /nfs/dbraw/zinc/14/43/78/359144378.db2.gz AJEOXTTYFYUCGW-MRVPVSSYSA-N 0 0 295.726 1.825 50 30 CDEARN C=CCNC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000002864308 359237598 /nfs/dbraw/zinc/23/75/98/359237598.db2.gz AYYYLNFRODXHFK-GFCCVEGCSA-N 0 0 296.392 1.452 50 30 CDEARN C=CCNS(=O)(=O)c1ccc(OCC(=O)OCC)cc1 ZINC000002837850 359242466 /nfs/dbraw/zinc/24/24/66/359242466.db2.gz WUVGLHKPRBSTQV-UHFFFAOYSA-N 0 0 299.348 1.093 50 30 CDEARN O=C1CS/C(=N\N=C\c2ccccc2[N+](=O)[O-])N1 ZINC000018129863 359375470 /nfs/dbraw/zinc/37/54/70/359375470.db2.gz SRPWSCHAAMVGRK-VZUCSPMQSA-N 0 0 264.266 1.148 50 30 CDEARN C=CCNC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O ZINC000002989985 359544408 /nfs/dbraw/zinc/54/44/08/359544408.db2.gz INFSZFCHKXOGNQ-LLVKDONJSA-N 0 0 282.365 1.143 50 30 CDEARN CN(C[C@@H](C#N)CCC#N)C[C@H]1CCCN1c1cccnn1 ZINC000257365384 359944968 /nfs/dbraw/zinc/94/49/68/359944968.db2.gz UUJZQEKVODXYSN-HUUCEWRRSA-N 0 0 298.394 1.821 50 30 CDEARN CCn1cc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cn1 ZINC000006637166 360714601 /nfs/dbraw/zinc/71/46/01/360714601.db2.gz HCJQZFFTYPGQOF-CYBMUJFWSA-N 0 0 284.323 1.517 50 30 CDEARN CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@H](C#N)CCC#N ZINC000032514588 360968706 /nfs/dbraw/zinc/96/87/06/360968706.db2.gz JBHYZZHRGSAUEH-LBPRGKRZSA-N 0 0 295.346 1.798 50 30 CDEARN CCN(CC)C(=O)CCC1CCN(CC#N)CC1 ZINC000182556064 189327639 /nfs/dbraw/zinc/32/76/39/189327639.db2.gz OEJKXBJYJAXREU-UHFFFAOYSA-N 0 0 251.374 1.871 50 30 CDEARN CN(CC(C)(C)C)S(=O)(=O)c1cncc(C#N)c1 ZINC000289798465 361409229 /nfs/dbraw/zinc/40/92/29/361409229.db2.gz MSXBMVGHNXPPGL-UHFFFAOYSA-N 0 0 267.354 1.620 50 30 CDEARN C=C(C)Cn1c(SCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000000266794 361444849 /nfs/dbraw/zinc/44/48/49/361444849.db2.gz UWZZJWLRDIYHQA-UHFFFAOYSA-N 0 0 280.353 1.111 50 30 CDEARN CCC(C#CCN1CCOCC1)(CC)OC(C)=O ZINC000019594285 364077485 /nfs/dbraw/zinc/07/74/85/364077485.db2.gz RIEDVNIGLRNSGX-UHFFFAOYSA-N 0 0 253.342 1.444 50 30 CDEARN Cc1ccc(CN2CC(O)(CC#N)C2)cc1[N+](=O)[O-] ZINC000191913680 189608271 /nfs/dbraw/zinc/60/82/71/189608271.db2.gz JBCZDXMSJMQDSJ-UHFFFAOYSA-N 0 0 261.281 1.364 50 30 CDEARN C=CCNc1nc(C(=O)O[C@H]2C[C@@H](C)OC2=O)cs1 ZINC000025527094 364781259 /nfs/dbraw/zinc/78/12/59/364781259.db2.gz ZHQORRLQUFARHB-APPZFPTMSA-N 0 0 282.321 1.602 50 30 CDEARN COC(=O)c1ccc(CCn2cnc(C#N)n2)cc1 ZINC000088497458 365376516 /nfs/dbraw/zinc/37/65/16/365376516.db2.gz ZGXKVJBYCFUFAB-UHFFFAOYSA-N 0 0 256.265 1.179 50 30 CDEARN N#Cc1cccc(CCNC(=O)NCc2ccccn2)c1 ZINC000252481688 367565652 /nfs/dbraw/zinc/56/56/52/367565652.db2.gz CQKFIEBGZXOWMU-UHFFFAOYSA-N 0 0 280.331 1.995 50 30 CDEARN CC(=NNC(=N)c1cncc(Cl)n1)c1ccco1 ZINC000252605848 368383342 /nfs/dbraw/zinc/38/33/42/368383342.db2.gz GNLSBFMBWCXGTC-UHFFFAOYSA-N 0 0 263.688 1.853 50 30 CDEARN C[C@@]1(NC(=S)N2CCCCC2)CCS(=O)(=O)C1 ZINC000334159004 370282140 /nfs/dbraw/zinc/28/21/40/370282140.db2.gz YECBPXZBJAHZBD-LLVKDONJSA-P 0 0 277.435 1.482 50 30 CDEARN C#CC[C@H](NC(=O)CCCn1cncn1)c1ccccc1 ZINC000089261511 373282198 /nfs/dbraw/zinc/28/21/98/373282198.db2.gz ZTNWXEROUUTPEP-HNNXBMFYSA-N 0 0 282.347 1.939 50 30 CDEARN O=C1CSC(=S)N1/N=C\c1ccc(O)c(O)c1 ZINC000051366748 373807869 /nfs/dbraw/zinc/80/78/69/373807869.db2.gz LXWGETOVRGGCFC-WCIBSUBMSA-N 0 0 268.319 1.292 50 30 CDEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1cncc(C(N)=O)c1 ZINC000253630076 373951980 /nfs/dbraw/zinc/95/19/80/373951980.db2.gz YHLHEQAAJNYLDK-UHFFFAOYSA-N 0 0 284.231 1.753 50 30 CDEARN CC(C)N1c2ccccc2C(=NN2CCN(C)CC2)C1=O ZINC000254294578 374018030 /nfs/dbraw/zinc/01/80/30/374018030.db2.gz WHWTVLVJQNXARD-UHFFFAOYSA-N 0 0 286.379 1.393 50 30 CDEARN 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CCOC(=O)c1nn(-c2cccc(OC)c2)c(N)c1C#N ZINC000038537314 174144931 /nfs/dbraw/zinc/14/49/31/174144931.db2.gz LLPZWIYSOWNJQQ-UHFFFAOYSA-N 0 0 286.291 1.511 50 30 CDEARN O=CCC1(O)CCN(C(=O)c2ccc3ncccc3c2)CC1 ZINC000071257094 176095851 /nfs/dbraw/zinc/09/58/51/176095851.db2.gz UGCXBULKEIDKJT-UHFFFAOYSA-N 0 0 298.342 1.791 50 30 CDEARN O=c1[nH][n-]c(-c2ccccc2)c1N=Nc1cccnc1 ZINC000071405361 176155095 /nfs/dbraw/zinc/15/50/95/176155095.db2.gz CVCZKJAHJOJQKC-UHFFFAOYSA-N 0 0 265.276 1.384 50 30 CDEARN C=C(Br)CN1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000095414126 277762061 /nfs/dbraw/zinc/76/20/61/277762061.db2.gz RKQKEJGRJBDWAW-BDAKNGLRSA-N 0 0 278.146 1.157 50 30 CDEARN CCN1CCCN(c2cc(C#N)ccc2[N+](=O)[O-])CC1=O ZINC000276211892 279291490 /nfs/dbraw/zinc/29/14/90/279291490.db2.gz KCOGPMLZIWPCMJ-UHFFFAOYSA-N 0 0 288.307 1.525 50 30 CDEARN N#CCN1CCNC(=O)[C@@H]1c1ccccc1C(F)(F)F ZINC000096500946 303155344 /nfs/dbraw/zinc/15/53/44/303155344.db2.gz UWFLEPAXRUFJCJ-NSHDSACASA-N 0 0 283.253 1.702 50 30 CDEARN 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30 biogenic CDEARN N#CCn1nc(Br)nc1Br ZINC000001406250 355934861 /nfs/dbraw/zinc/93/48/61/355934861.db2.gz IVDRAQNTXQDAGH-UHFFFAOYSA-N 0 0 265.896 1.327 50 30 CDEARN N#CCc1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000003179305 355996485 /nfs/dbraw/zinc/99/64/85/355996485.db2.gz PTCNYFGVMXKKNG-UHFFFAOYSA-N 0 0 269.308 1.170 50 30 CDEARN N#CCN1c2ccc(Cl)cc2C2(OCCO2)C1=O ZINC000008047163 356113178 /nfs/dbraw/zinc/11/31/78/356113178.db2.gz CFCZXWYCSACDLK-UHFFFAOYSA-N 0 0 264.668 1.410 50 30 CDEARN N#Cc1cc([N+](=O)[O-])cnc1NCc1cccc(C(N)=O)c1 ZINC000032829771 356387980 /nfs/dbraw/zinc/38/79/80/356387980.db2.gz FQHKRSZOOGDSLP-UHFFFAOYSA-N 0 0 297.274 1.572 50 30 CDEARN C=CCNC(=O)Cn1cccc(C(F)(F)F)c1=O ZINC000032905953 356425442 /nfs/dbraw/zinc/42/54/42/356425442.db2.gz GDZQRSAYGOHJON-UHFFFAOYSA-N 0 0 260.215 1.169 50 30 CDEARN O=C1c2ccccc2C(=O)C1=CNC[C@@H]1CCCO1 ZINC000100380001 356407971 /nfs/dbraw/zinc/40/79/71/356407971.db2.gz VKSIZLFOCXCQMC-JTQLQIEISA-N 0 0 257.289 1.718 50 30 CDEARN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]2O[C@@H]21 ZINC000005669955 363511309 /nfs/dbraw/zinc/51/13/09/363511309.db2.gz HQTCRHINASMQOA-NKTODWNOSA-N 0 0 264.277 1.239 50 30 CDEARN CN(CC(=O)NCC(F)(F)F)Cc1cccc(C#N)c1 ZINC000026324497 356690268 /nfs/dbraw/zinc/69/02/68/356690268.db2.gz LJZTXNSDECKADJ-UHFFFAOYSA-N 0 0 285.269 1.669 50 30 CDEARN Cc1cccc(C(=O)n2nc(C#N)c(C#N)c2N)c1 ZINC000000541368 357221864 /nfs/dbraw/zinc/22/18/64/357221864.db2.gz MAYOOMQDCZIZDV-UHFFFAOYSA-N 0 0 251.249 1.206 50 30 CDEARN N#Cc1cn(CC(N)=O)c2ccc(Br)cc12 ZINC000000555393 357236265 /nfs/dbraw/zinc/23/62/65/357236265.db2.gz ZRQQMURRYWQILV-UHFFFAOYSA-N 0 0 278.109 1.761 50 30 CDEARN O=S1(=O)C[C@@H]2C[C@@H]3O[C@@H]3C[C@]2(c2ccccc2)C1 ZINC000071785946 363593594 /nfs/dbraw/zinc/59/35/94/363593594.db2.gz JHSYGAFYGPNGTK-IGQOVBAYSA-N 0 0 264.346 1.530 50 30 CDEARN Cc1cc(CNc2ncnc3c2cnn3CCC#N)on1 ZINC000097200376 358032007 /nfs/dbraw/zinc/03/20/07/358032007.db2.gz GADNPBINGSZDKY-UHFFFAOYSA-N 0 0 283.295 1.649 50 30 CDEARN N#Cc1ccc(N2CCC[C@@H](Sc3nc[nH]n3)C2=O)cc1 ZINC000097233453 358049689 /nfs/dbraw/zinc/04/96/89/358049689.db2.gz LCQNULSZVYGWJM-GFCCVEGCSA-N 0 0 299.359 1.964 50 30 CDEARN CS[C@H](CO)[C@H](C)NC(=O)/C=C/c1ccccc1C#N ZINC000095445652 358104850 /nfs/dbraw/zinc/10/48/50/358104850.db2.gz CIFOLFOEHRUWHJ-FTWBLAIESA-N 0 0 290.388 1.800 50 30 CDEARN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccnc1 ZINC000000066302 358123885 /nfs/dbraw/zinc/12/38/85/358123885.db2.gz YIUUFBGDANLMLH-GFCCVEGCSA-N 0 0 255.281 1.551 50 30 CDEARN NC(=O)c1ccccc1NC(=O)C#Cc1ccccc1 ZINC000002549911 283387285 /nfs/dbraw/zinc/38/72/85/283387285.db2.gz GUWKFLZAMNTMFA-UHFFFAOYSA-N 0 0 264.284 1.776 50 30 CDEARN CCOC(=O)C(=CNc1cc(C)[nH]n1)C(=O)C(F)(F)F ZINC000100325683 358827130 /nfs/dbraw/zinc/82/71/30/358827130.db2.gz UEQDSRMTSITLIY-ALCCZGGFSA-N 0 0 291.229 1.708 50 30 CDEARN N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2[C@@H]1c1ccccc1 ZINC000221274236 359224574 /nfs/dbraw/zinc/22/45/74/359224574.db2.gz RGTNEIOMNKFQJF-DTWKUNHWSA-N 0 0 298.327 1.656 50 30 CDEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1 ZINC000002966082 359552083 /nfs/dbraw/zinc/55/20/83/359552083.db2.gz GSHBJHZZQZIEMP-ZDUSSCGKSA-N 0 0 272.348 1.904 50 30 CDEARN C=C(Br)CNC(=O)C(C)(C)NC(=O)OC ZINC000084139867 360101487 /nfs/dbraw/zinc/10/14/87/360101487.db2.gz KHRAPWMTZFBYLW-UHFFFAOYSA-N 0 0 279.134 1.146 50 30 CDEARN C=C(C)CN(CC)C(=O)CN1C[C@H](C)OC[C@H]1C ZINC000248216607 360460979 /nfs/dbraw/zinc/46/09/79/360460979.db2.gz GJQYUCKWVVQIDB-OLZOCXBDSA-N 0 0 254.374 1.520 50 30 CDEARN C=CCNC(=S)N(CCCC)[C@H]1CCS(=O)(=O)C1 ZINC000004305075 360958928 /nfs/dbraw/zinc/95/89/28/360958928.db2.gz IRCUHKYGWXRUHD-NSHDSACASA-N 0 0 290.454 1.336 50 30 CDEARN CC#CC(=O)NC[C@H]1CC(Cc2ccc(F)cc2)=NO1 ZINC000012149127 361266481 /nfs/dbraw/zinc/26/64/81/361266481.db2.gz VVFUPRLYIXMBNW-CQSZACIVSA-N 0 0 274.295 1.653 50 30 CDEARN C=CCNc1nc(SC)ncc1C(=O)OCC ZINC000001644795 361467086 /nfs/dbraw/zinc/46/70/86/361467086.db2.gz ZRNOFRPDIVVAMC-UHFFFAOYSA-N 0 0 253.327 1.973 50 30 CDEARN CC[C@@H](C)NC=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000100318895 364180788 /nfs/dbraw/zinc/18/07/88/364180788.db2.gz FPUOGILGTOHOJU-RYOSABAWSA-N 0 0 281.352 1.616 50 30 CDEARN N#Cc1ccccc1C(=O)NCCc1nc(C2CC2)no1 ZINC000221391458 189725710 /nfs/dbraw/zinc/72/57/10/189725710.db2.gz HOFIVTLVTHFZMV-UHFFFAOYSA-N 0 0 282.303 1.791 50 30 CDEARN COc1cc(C=NOC(C)=O)cc(OC)c1OC ZINC000252460053 367455524 /nfs/dbraw/zinc/45/55/24/367455524.db2.gz BFTACGLSCRINHM-UHFFFAOYSA-N 0 0 253.254 1.609 50 30 CDEARN COc1ccc(CCCNC(=O)CC#N)cc1OC ZINC000002226267 370086714 /nfs/dbraw/zinc/08/67/14/370086714.db2.gz UIYPQBUXZIZMEY-UHFFFAOYSA-N 0 0 262.309 1.666 50 30 CDEARN CCOC(=O)CN1CCCN(c2cccc(C#N)n2)CC1 ZINC000253406120 373696470 /nfs/dbraw/zinc/69/64/70/373696470.db2.gz WBMWGDGRQJEMKH-UHFFFAOYSA-N 0 0 288.351 1.028 50 30 CDEARN C#C[C@@H](NC(=O)NCC[S@@](=O)C(C)(C)C)C(C)C ZINC000253427902 373734095 /nfs/dbraw/zinc/73/40/95/373734095.db2.gz FRVAEHPBPALXKQ-ADLMAVQZSA-N 0 0 272.414 1.491 50 30 CDEARN CS/C(=N\C#N)N1CCN(/C(=N/C#N)SC)CC1 ZINC000018036468 373912813 /nfs/dbraw/zinc/91/28/13/373912813.db2.gz JEGKNORCPCMJFZ-FOIMCPNXSA-N 0 0 282.398 1.004 50 30 CDEARN CC(=NNS(=O)(=O)c1ccccc1)c1ccco1 ZINC000254291566 374013377 /nfs/dbraw/zinc/01/33/77/374013377.db2.gz FXVSEDUOPDSFCG-UHFFFAOYSA-N 0 0 264.306 1.982 50 30 CDEARN CCCCC(=O)N(O)[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000101115169 374154179 /nfs/dbraw/zinc/15/41/79/374154179.db2.gz AANLCHFUPRZFDP-GFCCVEGCSA-N 0 0 290.319 1.727 50 30 CDEARN CC(C)[C@@H](C)NC(=O)N1CCCn2nc(C#N)cc2C1 ZINC000426673972 374474520 /nfs/dbraw/zinc/47/45/20/374474520.db2.gz CPHISDTZINDFSN-LLVKDONJSA-N 0 0 275.356 1.715 50 30 CDEARN Cn1cc(C#N)cc1C(=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000095416397 374918162 /nfs/dbraw/zinc/91/81/62/374918162.db2.gz PMRLKJJIVBNKHF-CQSZACIVSA-N 0 0 296.330 1.585 50 30 CDEARN C=CCOCCNC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 ZINC000095468453 374963601 /nfs/dbraw/zinc/96/36/01/374963601.db2.gz OPUQVULEVXVWAU-ZDUSSCGKSA-N 0 0 296.411 1.590 50 30 CDEARN CC(C)[C@@H](C#N)N1CCN(CCOC[C@@H]2CCCO2)CC1 ZINC000095400885 374906197 /nfs/dbraw/zinc/90/61/97/374906197.db2.gz VDXUDKALSXYPAL-JKSUJKDBSA-N 0 0 295.427 1.348 50 30 CDEARN CN=c1scc(C)n1N=Cc1ccc(O)c(O)c1O ZINC000254616615 375246387 /nfs/dbraw/zinc/24/63/87/375246387.db2.gz HXZOSAQONOPWMH-UHFFFAOYSA-N 0 0 279.321 1.388 50 30 CDEARN CN=c1scc(C)n1N=Cc1ccc(O)c(O)c1 ZINC000254628916 375277936 /nfs/dbraw/zinc/27/79/36/375277936.db2.gz MACSWVIAJRVSCQ-UHFFFAOYSA-N 0 0 263.322 1.682 50 30 CDEARN CCn1c(=O)c(=Cc2ccccc2F)sc1=C(C#N)C#N ZINC000254873319 375794329 /nfs/dbraw/zinc/79/43/29/375794329.db2.gz BRLQFMRHMOMINN-UHFFFAOYSA-N 0 0 299.330 1.095 50 30 CDEARN C=CCNC(=S)N=NCc1ccc(C(=O)OC)cc1 ZINC000004056614 375855541 /nfs/dbraw/zinc/85/55/41/375855541.db2.gz PZQGIVGZIFGGQX-UHFFFAOYSA-N 0 0 277.349 1.869 50 30 CDEARN O=C(NOC(=O)c1c(F)cccc1F)c1csnn1 ZINC000001387639 377489567 /nfs/dbraw/zinc/48/95/67/377489567.db2.gz FESPYCVENDUOCO-UHFFFAOYSA-N 0 0 285.231 1.318 50 30 CDEARN N#Cc1cnn2c1nccc2-c1ccc(-n2cncn2)cc1 ZINC000001394867 377548295 /nfs/dbraw/zinc/54/82/95/377548295.db2.gz NTCPRBCWTXBPFX-UHFFFAOYSA-N 0 0 287.286 1.849 50 30 CDEARN CCOc1ccccc1OCC#CCN1CCOCC1 ZINC000016623383 377846287 /nfs/dbraw/zinc/84/62/87/377846287.db2.gz GIUSOBREAPMKOL-UHFFFAOYSA-N 0 0 275.348 1.800 50 30 CDEARN C[C@@H](C(=O)Nc1nc[nH]n1)N1C(=O)c2ccccc2C1=O ZINC000095351608 378218657 /nfs/dbraw/zinc/21/86/57/378218657.db2.gz BEDHHDKGDKBAGP-ZETCQYMHSA-N 0 0 285.263 1.077 50 30 CDEARN CCC#CC[N@@H+]1C[C@@H]2c3ccccc3OC[C@]2(C(=O)[O-])C1 ZINC000095362980 378220490 /nfs/dbraw/zinc/22/04/90/378220490.db2.gz QINPWKIFXCFFSU-RHSMWYFYSA-N 0 0 285.343 1.963 50 30 CDEARN CN(Cc1ncc[nH]1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000065527929 378534856 /nfs/dbraw/zinc/53/48/56/378534856.db2.gz FGESUSLCGFQLSP-UHFFFAOYSA-N 0 0 297.358 1.804 50 30 CDEARN N#Cc1ncn(CC(=O)c2ccc(Cl)s2)n1 ZINC000014143168 184533897 /nfs/dbraw/zinc/53/38/97/184533897.db2.gz VVNFEEZSENIVPP-UHFFFAOYSA-N 0 0 252.686 1.748 50 30 CDEARN COc1ccc(OC)c(NC(=S)NN2CCOCC2)c1 ZINC000008643995 532966732 /nfs/dbraw/zinc/96/67/32/532966732.db2.gz ICBWYQNKRMUTSE-UHFFFAOYSA-N 0 0 297.380 1.649 50 30 CDEARN CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccccc1 ZINC000005446005 285172329 /nfs/dbraw/zinc/17/23/29/285172329.db2.gz PULDEHLJSHENHN-VAWYXSNFSA-N 0 0 284.362 1.327 50 30 CDEARN C#CCN1CCNC(=O)[C@H]1c1cccc(Br)c1 ZINC000241383109 533158577 /nfs/dbraw/zinc/15/85/77/533158577.db2.gz MSPWNDCRHDMMJQ-GFCCVEGCSA-N 0 0 293.164 1.555 50 30 CDEARN C#CCOc1ccccc1NC(=O)NCCCc1nnc[nH]1 ZINC000252481682 533199155 /nfs/dbraw/zinc/19/91/55/533199155.db2.gz CQIOIEWSQBYJPU-UHFFFAOYSA-N 0 0 299.334 1.571 50 30 CDEARN C#CC[C@H](C)NC(=O)N1CCCN(C(=O)C(C)C)CC1 ZINC000253430810 533208924 /nfs/dbraw/zinc/20/89/24/533208924.db2.gz LSUHHCNKVRBQPY-ZDUSSCGKSA-N 0 0 279.384 1.298 50 30 CDEARN CCOc1cc2c(cc1Cn1cnc(C#N)n1)O[C@H](C)C2 ZINC000096408044 256768933 /nfs/dbraw/zinc/76/89/33/256768933.db2.gz IXRZMTQGTWXHDT-SNVBAGLBSA-N 0 0 284.319 1.920 50 30 CDEARN C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CCOCC2)C1=O ZINC000000547489 169665989 /nfs/dbraw/zinc/66/59/89/169665989.db2.gz XGZCXAZKNXAEPU-GFCCVEGCSA-N 0 0 290.146 1.475 50 30 CDEARN CCOc1ncccc1CNC(=O)c1c[nH]c(C#N)c1 ZINC000095464350 184994406 /nfs/dbraw/zinc/99/44/06/184994406.db2.gz RGSURFOIDSPKDL-UHFFFAOYSA-N 0 0 270.292 1.610 50 30 CDEARN CN(C)c1ccnc(C(=O)N[C@H](C#N)C(C)(C)C)c1 ZINC000097104055 390791823 /nfs/dbraw/zinc/79/18/23/390791823.db2.gz SMIMRUQUBBZTAJ-GFCCVEGCSA-N 0 0 260.341 1.816 50 30 CDEARN N#Cc1cccc(C#N)c1N1CCC(C(N)=O)CC1 ZINC000001392501 391600598 /nfs/dbraw/zinc/60/05/98/391600598.db2.gz GPUNIQNFKPTUDC-UHFFFAOYSA-N 0 0 254.293 1.132 50 30 CDEARN CC(Nc1cc(C)n(C)n1)=C1C(=O)C=C(C)OC1=O ZINC000101406646 391789725 /nfs/dbraw/zinc/78/97/25/391789725.db2.gz LXPNPGZTTFKISA-FMIVXFBMSA-N 0 0 261.281 1.444 50 30 CDEARN CSc1ncc(C(=O)N2CCC[C@@H](C#N)C2)cn1 ZINC000223035193 130792507 /nfs/dbraw/zinc/79/25/07/130792507.db2.gz ZSRNABQPUMQFJJ-VIFPVBQESA-N 0 0 262.338 1.574 50 30 CDEARN C=CCCC[C@H](C)NC(=O)N1CC[C@H](S(C)(=O)=O)C1 ZINC000252484016 131135236 /nfs/dbraw/zinc/13/52/36/131135236.db2.gz FMDSVNHSECLPLQ-RYUDHWBXSA-N 0 0 288.413 1.560 50 30 CDEARN Cc1cc2c(c(C)c1)NC(=O)C2=NN1CCOCC1 ZINC000014810527 292001255 /nfs/dbraw/zinc/00/12/55/292001255.db2.gz ZVVOWQSLTXGPBT-UHFFFAOYSA-N 0 0 259.309 1.941 50 30 CDEARN COC(=O)CN(C(=O)c1c(F)cc(C#N)cc1F)C1CC1 ZINC000268052933 131951378 /nfs/dbraw/zinc/95/13/78/131951378.db2.gz QVFBFUWYBMDOFR-UHFFFAOYSA-N 0 0 294.257 1.614 50 30 CDEARN C[C@@H](c1cccc(C#N)c1)N(C)Cc1cn(C)nn1 ZINC000425365561 393020723 /nfs/dbraw/zinc/02/07/23/393020723.db2.gz LRNVMOBEVFDRRZ-NSHDSACASA-N 0 0 255.325 1.880 50 30 CDEARN CC(C)[C@@](C)(C#N)NC(=O)Cn1cc(Cl)cn1 ZINC000096413699 393183818 /nfs/dbraw/zinc/18/38/18/393183818.db2.gz RQNINLAEPHKFIH-LLVKDONJSA-N 0 0 254.721 1.591 50 30 CDEARN COc1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1 ZINC000003052899 169851370 /nfs/dbraw/zinc/85/13/70/169851370.db2.gz CMQRVSPKRIIKTM-UHFFFAOYSA-N 0 0 261.668 1.766 50 30 CDEARN C=CCNC(=O)CSc1nc(C)c(CC)c(=O)[nH]1 ZINC000005155383 170071725 /nfs/dbraw/zinc/07/17/25/170071725.db2.gz NLOKDBQODYXSGA-UHFFFAOYSA-N 0 0 267.354 1.035 50 30 CDEARN C#CCOn1c(=O)c2ccccc2nc1-n1nc(C)cc1C ZINC000005574331 170115217 /nfs/dbraw/zinc/11/52/17/170115217.db2.gz LSTHIJGCFBSGDO-UHFFFAOYSA-N 0 0 294.314 1.261 50 30 CDEARN C=CCNC(=O)c1ccc(CS(C)(=O)=O)cc1 ZINC000008316698 170330721 /nfs/dbraw/zinc/33/07/21/170330721.db2.gz BJQOWDBHTKGPCH-UHFFFAOYSA-N 0 0 253.323 1.147 50 30 CDEARN N#CCCCn1nnc(-c2ccc3c(c2)OCO3)n1 ZINC000009879587 170388508 /nfs/dbraw/zinc/38/85/08/170388508.db2.gz CEQLFYWKHZTBCM-UHFFFAOYSA-N 0 0 257.253 1.373 50 30 CDEARN N#Cc1ccc(NC[C@@H](CO)Cc2ccco2)nc1 ZINC000013005496 170527685 /nfs/dbraw/zinc/52/76/85/170527685.db2.gz ILVSKRRAEVKJSQ-LBPRGKRZSA-N 0 0 257.293 1.809 50 30 CDEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CCCO1 ZINC000015318563 170663247 /nfs/dbraw/zinc/66/32/47/170663247.db2.gz JERRWPYKUGLCTA-SMDDNHRTSA-N 0 0 274.320 1.621 50 30 CDEARN 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C[C@H](C(=O)N1CCN(C)C[C@H]1C#N)c1ccccc1 ZINC000239782511 376017783 /nfs/dbraw/zinc/01/77/83/376017783.db2.gz COUURHFYTYZYPU-GXTWGEPZSA-N 0 0 257.337 1.456 50 30 CDEARN COc1cc(F)c(S(=O)(=O)N[C@H](C)C#N)cc1OC ZINC000089368611 377838494 /nfs/dbraw/zinc/83/84/94/377838494.db2.gz XCFSKCBTLQNCPL-SSDOTTSWSA-N 0 0 288.300 1.033 50 30 CDEARN CSc1ncc(CNC(=O)c2ccc(C#N)nc2)n1C ZINC000244673592 377793433 /nfs/dbraw/zinc/79/34/33/377793433.db2.gz HSBWNPUVNSCDJF-UHFFFAOYSA-N 0 0 287.348 1.339 50 30 CDEARN Cn1nnnc1SCC(=O)NC1(C#N)CCCCCC1 ZINC000012745951 378039862 /nfs/dbraw/zinc/03/98/62/378039862.db2.gz IHZXKNVEQMLSOM-UHFFFAOYSA-N 0 0 294.384 1.035 50 30 CDEARN N#Cc1cccnc1N[C@@H](C(N)=O)c1ccccc1 ZINC000042848434 379639628 /nfs/dbraw/zinc/63/96/28/379639628.db2.gz CUHZCXWANBBEBK-GFCCVEGCSA-N 0 0 252.277 1.592 50 30 CDEARN C[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@@H](C)O1 ZINC000010214533 379622128 /nfs/dbraw/zinc/62/21/28/379622128.db2.gz GLQPJXWCRFZOCT-GHMZBOCLSA-N 0 0 280.349 1.356 50 30 CDEARN COc1cc(/C=N\n2cnnc2)cc(OC)c1OC ZINC000000060168 169522144 /nfs/dbraw/zinc/52/21/44/169522144.db2.gz LDBJZBWMJQHBQD-UUASQNMZSA-N 0 0 262.269 1.186 50 30 CDEARN COC(=O)c1cc(/C=N/NC(=S)NC(C)(C)C)cn1C ZINC000000112840 169540376 /nfs/dbraw/zinc/54/03/76/169540376.db2.gz RTNCXYQIVGGTCW-VGOFMYFVSA-N 0 0 296.396 1.408 50 30 CDEARN N#Cc1cnn(-c2cc(Oc3ccccc3)ncn2)c1N ZINC000000385005 169625658 /nfs/dbraw/zinc/62/56/58/169625658.db2.gz BLFSFUPBNFLHOH-UHFFFAOYSA-N 0 0 278.275 1.908 50 30 CDEARN C=CCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(C)cc1 ZINC000096181387 256794639 /nfs/dbraw/zinc/79/46/39/256794639.db2.gz SJCSMJKAPKQVHY-DZGCQCFKSA-N 0 0 272.348 1.817 50 30 CDEARN C=CCN(Cc1ccccn1)[C@H]1CCS(=O)(=O)C1 ZINC000096424206 390516011 /nfs/dbraw/zinc/51/60/11/390516011.db2.gz SJAWQYUFXRUBRR-ZDUSSCGKSA-N 0 0 266.366 1.257 50 30 CDEARN CC(=O)N[C@H](C)c1ccc(C(=O)Cn2cnc(C#N)n2)cc1 ZINC000014144364 390469128 /nfs/dbraw/zinc/46/91/28/390469128.db2.gz MHJUUNJNQSIZOJ-SNVBAGLBSA-N 0 0 297.318 1.230 50 30 CDEARN C[C@H](CC#N)N(C)C(=O)Nc1ccncc1[N+](=O)[O-] ZINC000096500705 533595508 /nfs/dbraw/zinc/59/55/08/533595508.db2.gz RVAWPBRUQWXDEC-MRVPVSSYSA-N 0 0 263.257 1.756 50 30 CDEARN C=CCn1cc(CNCc2cc(COC)n[nH]2)c(C)n1 ZINC000055401588 391602479 /nfs/dbraw/zinc/60/24/79/391602479.db2.gz KOUTZIFLIMXVJD-UHFFFAOYSA-N 0 0 275.356 1.537 50 30 CDEARN C#CCN1C(=O)C(=O)c2cc(Br)ccc21 ZINC000002065131 391789312 /nfs/dbraw/zinc/78/93/12/391789312.db2.gz CVGGOCHTMCUPOI-UHFFFAOYSA-N 0 0 264.078 1.612 50 30 CDEARN N=C(NOC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1 ZINC000013139984 393103257 /nfs/dbraw/zinc/10/32/57/393103257.db2.gz BXAKWSCCJKJEGP-UHFFFAOYSA-N 0 0 286.247 1.467 50 30 CDEARN COC[C@]1(O)CCN(c2ccc(C#N)cn2)CC1(C)C ZINC000091915042 135074450 /nfs/dbraw/zinc/07/44/50/135074450.db2.gz BGIYBUCEQBDPEX-OAHLLOKOSA-N 0 0 275.352 1.567 50 30 CDEARN C=CCNC(=S)N(CCCC)[C@H]1CCS(=O)(=O)C1 ZINC000334159497 397870197 /nfs/dbraw/zinc/87/01/97/397870197.db2.gz IFGDAFWHRFKJLV-NSHDSACASA-P 0 0 291.462 1.894 50 30 CDEARN Cc1ccc(C=CC(O)=C(C#N)C(=O)N2CCCC2)o1 ZINC000104257746 397938297 /nfs/dbraw/zinc/93/82/97/397938297.db2.gz LSRXOGDHRXXFQN-FMFIFOJESA-N 0 0 272.304 1.933 50 30 CDEARN COc1c2c(cc3c1[C@@H](C#C[C@@H](C)O)N(C)CC3)OCO2 ZINC000020112240 286188557 /nfs/dbraw/zinc/18/85/57/286188557.db2.gz DBTOSWJNZNWOMZ-ZYHUDNBSSA-N 0 0 289.331 1.337 50 30 biogenic CDEARN C=CCNC(=O)COC(=O)c1ccc(Br)cc1 ZINC000003314663 169877678 /nfs/dbraw/zinc/87/76/78/169877678.db2.gz YPYOMBXTXMLEMP-UHFFFAOYSA-N 0 0 298.136 1.908 50 30 CDEARN COc1ccc(CN=Nc2cc(OC)ncn2)cc1 ZINC000004947130 170043958 /nfs/dbraw/zinc/04/39/58/170043958.db2.gz MRWOAEGGQWCTOI-LZYBPNLTSA-N 0 0 258.281 1.940 50 30 CDEARN C/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000004966473 170046439 /nfs/dbraw/zinc/04/64/39/170046439.db2.gz IXPIKCBCVLAGCE-NSCUHMNNSA-N 0 0 289.247 1.524 50 30 CDEARN CCNC(=S)N=NCc1ccc([N+](=O)[O-])cc1 ZINC000005012111 170055191 /nfs/dbraw/zinc/05/51/91/170055191.db2.gz GLPPPSGIOPOESR-GHXNOFRVSA-N 0 0 252.299 1.824 50 30 CDEARN CN(C(=O)CSc1nncn1C)C1(C#N)CCCCC1 ZINC000005126811 170068808 /nfs/dbraw/zinc/06/88/08/170068808.db2.gz UREJWMIHLBFVBB-UHFFFAOYSA-N 0 0 293.396 1.592 50 30 CDEARN CCOC(=O)C1=C(C)NC(=Cc2ccc(O)cc2)C1=O ZINC000005790037 170140237 /nfs/dbraw/zinc/14/02/37/170140237.db2.gz FUBQQKBYHQMFCK-WQLSENKSSA-N 0 0 273.288 1.743 50 30 CDEARN C=CCNC(=O)CCn1c(=O)oc2ccc(Cl)cc21 ZINC000006760397 170241646 /nfs/dbraw/zinc/24/16/46/170241646.db2.gz UCYYGTUSQSDQHO-UHFFFAOYSA-N 0 0 280.711 1.940 50 30 CDEARN N#Cc1cnc(SCC(=O)N2CCCCCC2)nc1N ZINC000007045552 170263943 /nfs/dbraw/zinc/26/39/43/170263943.db2.gz POVQVMLNQGYUKF-UHFFFAOYSA-N 0 0 291.380 1.425 50 30 CDEARN C=CCN1C(=O)c2ccc(C(=O)NC3CC3)cc2C1=O ZINC000008077207 170318092 /nfs/dbraw/zinc/31/80/92/170318092.db2.gz VGUMIIDMZRJGQD-UHFFFAOYSA-N 0 0 270.288 1.361 50 30 CDEARN CCCN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000009216999 170366801 /nfs/dbraw/zinc/36/68/01/170366801.db2.gz PVUUVLKKCRDISW-CQSZACIVSA-N 0 0 257.293 1.735 50 30 CDEARN C=CCNC(=O)C(=O)N[C@@H](C)CCc1ccccc1 ZINC000009909239 170389399 /nfs/dbraw/zinc/38/93/99/170389399.db2.gz HLNUAVNEMQUVII-LBPRGKRZSA-N 0 0 260.337 1.426 50 30 CDEARN C=CCn1nnc(NC(=O)COc2ccc(Cl)cc2)n1 ZINC000010149020 170398636 /nfs/dbraw/zinc/39/86/36/170398636.db2.gz PBYGTSAHFLIVGL-UHFFFAOYSA-N 0 0 293.714 1.530 50 30 CDEARN CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000013017576 170528793 /nfs/dbraw/zinc/52/87/93/170528793.db2.gz BFAYBFXHXCLTQQ-UHFFFAOYSA-N 0 0 271.364 1.858 50 30 CDEARN CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N ZINC000020218980 171082467 /nfs/dbraw/zinc/08/24/67/171082467.db2.gz GFCIJDGYAYUZMD-LICLKQGHSA-N 0 0 269.308 1.790 50 30 CDEARN CC(C)(O)C#Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 ZINC000020600689 171266474 /nfs/dbraw/zinc/26/64/74/171266474.db2.gz RRVDSQDWOHARCU-HNNXBMFYSA-N 0 0 287.359 1.718 50 30 CDEARN COc1ccc(C(=O)Cn2cnc(C#N)n2)cc1OC ZINC000021914211 171336974 /nfs/dbraw/zinc/33/69/74/171336974.db2.gz KEOIHXCHFXRUKD-UHFFFAOYSA-N 0 0 272.264 1.050 50 30 CDEARN C=CCNC(=O)[C@@H](C)OC(=O)c1c(C)cccc1[N+](=O)[O-] ZINC000022004050 171348823 /nfs/dbraw/zinc/34/88/23/171348823.db2.gz UOGAAZCEMSSXNO-SNVBAGLBSA-N 0 0 292.291 1.751 50 30 CDEARN C=CCn1cnnc1S[C@H]1CCCCNC1=O ZINC000022613007 171394148 /nfs/dbraw/zinc/39/41/48/171394148.db2.gz VNMXRFWDAGQYQX-VIFPVBQESA-N 0 0 252.343 1.225 50 30 CDEARN C=CCNC(=O)CN1CCO[C@@H](c2ccccc2)C1 ZINC000029533332 171601998 /nfs/dbraw/zinc/60/19/98/171601998.db2.gz ADSGRUWZNDZGMX-CQSZACIVSA-N 0 0 260.337 1.362 50 30 CDEARN CCOC(=O)CCCNc1ncc([N+](=O)[O-])cc1C#N ZINC000032806212 171752234 /nfs/dbraw/zinc/75/22/34/171752234.db2.gz HYPIQGRQRYQCFD-UHFFFAOYSA-N 0 0 278.268 1.617 50 30 CDEARN COc1ccc(/C=N/C2=NNC(=O)CS2)cc1OC ZINC000002546733 260009569 /nfs/dbraw/zinc/00/95/69/260009569.db2.gz YKRKETUQGPRIOV-AWNIVKPZSA-N 0 0 279.321 1.257 50 30 CDEARN CON=CNc1nc2nccc(-c3ccc(C)o3)n2n1 ZINC000003133734 260011147 /nfs/dbraw/zinc/01/11/47/260011147.db2.gz VJWFUQPLGOMLTG-UHFFFAOYSA-N 0 0 272.268 1.694 50 30 CDEARN C#CCn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O ZINC000005138915 275385415 /nfs/dbraw/zinc/38/54/15/275385415.db2.gz QRVJYJAFXHXENY-UHFFFAOYSA-N 0 0 284.706 1.869 50 30 CDEARN CC(C)c1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1 ZINC000014205422 276055217 /nfs/dbraw/zinc/05/52/17/276055217.db2.gz DRXDYTXCCWWPRE-UHFFFAOYSA-N 0 0 298.346 1.823 50 30 CDEARN CNC(=O)[C@H]1CCN(c2nc(C)cc(C)c2C#N)C1 ZINC000398568706 323876028 /nfs/dbraw/zinc/87/60/28/323876028.db2.gz OINGSLJTQYIDQL-NSHDSACASA-N 0 0 258.325 1.142 50 30 CDEARN Cc1ccnc(N2C[C@@H](C)S(=O)[C@H](C)C2)c1C#N ZINC000579060583 324091519 /nfs/dbraw/zinc/09/15/19/324091519.db2.gz OJGHNKSCIAHJND-GHMZBOCLSA-N 0 0 263.366 1.607 50 30 CDEARN CCc1nccn1CCC(=O)N1CCC[C@@](C)(C#N)C1 ZINC000670444682 482990882 /nfs/dbraw/zinc/99/08/82/482990882.db2.gz QQGDNWFTFWUQMC-HNNXBMFYSA-N 0 0 274.368 1.988 50 30 CDEARN CCN1C[C@H](CN(C)c2cc(C#N)ccn2)CC1=O ZINC000670455476 483032505 /nfs/dbraw/zinc/03/25/05/483032505.db2.gz XWCOVUJGVVDREJ-LBPRGKRZSA-N 0 0 258.325 1.258 50 30 CDEARN CCC#CCN1CCN(c2cccc(OC)c2)C(=O)C1 ZINC000670461575 483044893 /nfs/dbraw/zinc/04/48/93/483044893.db2.gz BNBFYFQKWCRQCJ-UHFFFAOYSA-N 0 0 272.348 1.757 50 30 CDEARN C=CCN(C)C(=O)c1ccccc1N1CCOCC1 ZINC000065526574 518742727 /nfs/dbraw/zinc/74/27/27/518742727.db2.gz JDPPVDSWJUGTNQ-UHFFFAOYSA-N 0 0 260.337 1.781 50 30 CDEARN CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CO ZINC000049563536 520853032 /nfs/dbraw/zinc/85/30/32/520853032.db2.gz YMOQABSTCGJNMC-NZBPQXDJSA-N 0 0 268.353 1.042 50 30 biogenic CDEARN C=C(Cl)CN1C(=O)Nc2ccccc2S1(=O)=O ZINC000096455747 526884411 /nfs/dbraw/zinc/88/44/11/526884411.db2.gz CPBGUMUGDWFODR-UHFFFAOYSA-N 0 0 272.713 1.975 50 30 CDEARN CC[C@H](CC#N)NC(=O)c1cc(F)c(F)cc1NC(N)=O ZINC000888099796 617760972 /nfs/dbraw/zinc/76/09/72/617760972.db2.gz XYTZOCUJDXPHRA-SSDOTTSWSA-N 0 0 296.277 1.877 50 30 CDEARN O=C1C=C(n2nnc3ccc([N+](=O)[O-])cc32)CCC1 ZINC000015782782 1165606754 /nfs/dbraw/zinc/60/67/54/1165606754.db2.gz STCLUXCAEMKMCB-UHFFFAOYSA-N 0 0 258.237 1.933 50 30 CDEARN N#Cc1c(NCc2ccccc2)ncnc1N1CCOCC1 ZINC000675017974 899870823 /nfs/dbraw/zinc/87/08/23/899870823.db2.gz KFBIRWACUFAKHU-UHFFFAOYSA-N 0 0 295.346 1.797 50 30 CDEARN C#CC[C@@H]1CCCN(c2nnnn2CCC2CC2)C1 ZINC000952879449 910438230 /nfs/dbraw/zinc/43/82/30/910438230.db2.gz QZBYZIURAKARLY-CYBMUJFWSA-N 0 0 259.357 1.713 50 30 CDEARN C#CCCC1(CCC(=O)NCCc2cncnc2)N=N1 ZINC000952881303 910445138 /nfs/dbraw/zinc/44/51/38/910445138.db2.gz GJJLQMQWYLLKCV-UHFFFAOYSA-N 0 0 271.324 1.491 50 30 CDEARN C#CCCC1(CCC(=O)NC[C@@H]2CCN(C)C(=O)C2)N=N1 ZINC000952881125 910445664 /nfs/dbraw/zinc/44/56/64/910445664.db2.gz FHYPQOLTCNNLDW-GFCCVEGCSA-N 0 0 290.367 1.327 50 30 CDEARN C=CCN1C[C@@H](C(=O)N2CCC(OCC)CC2)CC1=O ZINC000820474898 925523523 /nfs/dbraw/zinc/52/35/23/925523523.db2.gz ZSCBMYFGOAHRCF-LBPRGKRZSA-N 0 0 280.368 1.048 50 30 CDEARN N#Cc1ncn(CC(=O)Nc2cc(Cl)ccc2F)n1 ZINC000014143846 230371435 /nfs/dbraw/zinc/37/14/35/230371435.db2.gz GJESHKFBPYLZHX-UHFFFAOYSA-N 0 0 279.662 1.581 50 30 CDEARN 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298.350 1.253 50 30 CDEARN CCn1cc(CN2CCc3nocc3C2)cc1C#N ZINC000670453196 483022081 /nfs/dbraw/zinc/02/20/81/483022081.db2.gz LKWYXYWVSLYWIO-UHFFFAOYSA-N 0 0 256.309 1.926 50 30 CDEARN Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCOC[C@H]1C#N ZINC000096486840 534847293 /nfs/dbraw/zinc/84/72/93/534847293.db2.gz CJMMDFLQMWZKLX-BXKDBHETSA-N 0 0 276.340 1.271 50 30 CDEARN Cc1nn(CC#N)c(=O)n1-c1ccc(C(C)C)cc1 ZINC000004072989 534852423 /nfs/dbraw/zinc/85/24/23/534852423.db2.gz YGIUWGSIYYMUJA-UHFFFAOYSA-N 0 0 256.309 1.989 50 30 CDEARN CC(C)Cn1cnc(S(=O)(=O)NC(C)(C)C#N)c1 ZINC000096502813 528739307 /nfs/dbraw/zinc/73/93/07/528739307.db2.gz BBGUVMURSZVEQA-UHFFFAOYSA-N 0 0 270.358 1.120 50 30 CDEARN C=CCNC(=O)CN1CCN([C@H](C)c2ccsc2)CC1 ZINC000097142274 567905029 /nfs/dbraw/zinc/90/50/29/567905029.db2.gz RJYLAQSOOZKSGQ-CYBMUJFWSA-N 0 0 293.436 1.729 50 30 CDEARN C[C@@H]1CN(C(=O)c2ccc(Cl)c(C#N)n2)[C@@H](C)CN1C ZINC000888099466 617763334 /nfs/dbraw/zinc/76/33/34/617763334.db2.gz LFYMBEAACODWSH-ZJUUUORDSA-N 0 0 292.770 1.771 50 30 CDEARN CCN1c2ccccc2/C(=N\[C@H]2CCS(=O)(=O)C2)C1=O ZINC000101156044 620861439 /nfs/dbraw/zinc/86/14/39/620861439.db2.gz ZEAOUYABBACINJ-FIKMJJSBSA-N 0 0 292.360 1.029 50 30 CDEARN C#CCN(Cc1ncc(Cl)n1C)C1CSC1 ZINC000864096503 684602683 /nfs/dbraw/zinc/60/26/83/684602683.db2.gz BICHROAIEFZALT-UHFFFAOYSA-N 0 0 255.774 1.624 50 30 CDEARN CCOC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000254814458 684650865 /nfs/dbraw/zinc/65/08/65/684650865.db2.gz KEGXUUXSNHDFNE-UHFFFAOYSA-N 0 0 254.202 1.895 50 30 CDEARN CC(=O)O/N=C1\CCc2nonc2C1=NNc1ccccc1 ZINC000004953491 684899584 /nfs/dbraw/zinc/89/95/84/684899584.db2.gz DZKMPRYEGWMLNQ-SAXGTCMASA-N 0 0 299.290 1.751 50 30 CDEARN CCOS(=O)(=O)/C=C\[C@@H](C)NC(=O)OC(C)(C)C ZINC000206841751 685103861 /nfs/dbraw/zinc/10/38/61/685103861.db2.gz VRWUAFNFOUSVPJ-UFGYOYAJSA-N 0 0 279.358 1.780 50 30 CDEARN N#Cc1cnc(NCCN2CCCc3ccccc32)nc1N ZINC000952869319 910421658 /nfs/dbraw/zinc/42/16/58/910421658.db2.gz OVTWRQXLKDHZRF-UHFFFAOYSA-N 0 0 294.362 1.795 50 30 CDEARN C#CCCC1(CCC(=O)NCCN2CCCC2=O)N=N1 ZINC000952881037 910444971 /nfs/dbraw/zinc/44/49/71/910444971.db2.gz DKJLBEQPSYOTGZ-UHFFFAOYSA-N 0 0 276.340 1.081 50 30 CDEARN C#CCCC1(CCC(=O)NC[C@@]2(OC)CCOC2)N=N1 ZINC000952882167 910449422 /nfs/dbraw/zinc/44/94/22/910449422.db2.gz SBKXPJACAZMZKM-ZDUSSCGKSA-N 0 0 279.340 1.264 50 30 CDEARN C#CCO[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1SCC ZINC000585086738 930889441 /nfs/dbraw/zinc/88/94/41/930889441.db2.gz LSZWZRBSUJQLJM-UTUOFQBUSA-N 0 0 255.383 1.815 50 30 CDEARN CON(C)C(=O)COc1nc(C(C)(C)C)ccc1C#N ZINC000585118591 930981537 /nfs/dbraw/zinc/98/15/37/930981537.db2.gz VHPGDVROTJKGDS-UHFFFAOYSA-N 0 0 277.324 1.649 50 30 CDEARN C#CC[C@@H](CO)NC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000585120077 930992730 /nfs/dbraw/zinc/99/27/30/930992730.db2.gz OXVSWZMXLUVBTH-JTQLQIEISA-N 0 0 277.280 1.409 50 30 CDEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccco2)C1(C#N)C#N ZINC000000393172 341979155 /nfs/dbraw/zinc/97/91/55/341979155.db2.gz DBCHTZNNXAXCEM-GXFFZTMASA-N 0 0 255.233 1.483 50 30 CDEARN CC(C)c1nnc(CNC(=O)c2cc(C#N)c[nH]2)n1C ZINC000095939460 185034878 /nfs/dbraw/zinc/03/48/78/185034878.db2.gz UOYGNURVKURXGU-UHFFFAOYSA-N 0 0 272.312 1.068 50 30 CDEARN COc1ccc(S(=O)(=O)N(C)CC#N)c(C)c1C ZINC000095939303 185034916 /nfs/dbraw/zinc/03/49/16/185034916.db2.gz VPNSNCKFKFLDAB-UHFFFAOYSA-N 0 0 268.338 1.456 50 30 CDEARN C[C@H](O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096005682 185063014 /nfs/dbraw/zinc/06/30/14/185063014.db2.gz OXIYEKWDRUDHGZ-QMMMGPOBSA-N 0 0 288.756 1.213 50 30 CDEARN C[C@H](Nc1ncnc2c1cnn2CCC#N)[C@@H]1CCCO1 ZINC000065520529 361910510 /nfs/dbraw/zinc/91/05/10/361910510.db2.gz UVANVIVZYUZFOX-JQWIXIFHSA-N 0 0 286.339 1.719 50 30 CDEARN N#Cc1nccnc1NC[C@H]1CN2CCCC[C@H]2CO1 ZINC000110696649 342432715 /nfs/dbraw/zinc/43/27/15/342432715.db2.gz DYEFNYVQYGSUAR-RYUDHWBXSA-N 0 0 273.340 1.013 50 30 CDEARN C=CCNC(=S)Nc1ccc(N2CCOCC2)cc1 ZINC000016217719 136379304 /nfs/dbraw/zinc/37/93/04/136379304.db2.gz ZVPXJPKBXKWDIE-UHFFFAOYSA-N 0 0 277.393 1.996 50 30 CDEARN CN(CCn1c(N)nc(C#N)c1C#N)c1ccccc1 ZINC000096494612 529939574 /nfs/dbraw/zinc/93/95/74/529939574.db2.gz WXBIPVJAYGIMAA-UHFFFAOYSA-N 0 0 266.308 1.345 50 30 CDEARN CCCC(N)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319251 282314274 /nfs/dbraw/zinc/31/42/74/282314274.db2.gz YUOWSGBXOJMFLK-UQSGXBNBSA-N 0 0 267.325 1.357 50 30 biogenic CDEARN CC[C@](NC(=O)c1ccc(C#N)cc1)(C(N)=O)C(C)C ZINC000097237925 185571495 /nfs/dbraw/zinc/57/14/95/185571495.db2.gz VTKZWZRFUGKRBD-OAHLLOKOSA-N 0 0 273.336 1.578 50 30 CDEARN CCN(CCO)C(=O)c1ccc(C#N)c(Cl)c1 ZINC000122899680 323209087 /nfs/dbraw/zinc/20/90/87/323209087.db2.gz AXJWWHNUVWOSGZ-UHFFFAOYSA-N 0 0 252.701 1.666 50 30 CDEARN C=CC[C@@]1(CO)CCCN(C(=O)CCCn2cccn2)C1 ZINC000091504526 180176217 /nfs/dbraw/zinc/17/62/17/180176217.db2.gz NJHSXQQZLGNTLT-MRXNPFEDSA-N 0 0 291.395 1.841 50 30 CDEARN C=CC[C@@]1(CO)CCCN(C(=O)c2cccnc2)C1 ZINC000091526141 180179164 /nfs/dbraw/zinc/17/91/64/180179164.db2.gz UHGUPOFYOMBANL-OAHLLOKOSA-N 0 0 260.337 1.872 50 30 CDEARN C#CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 ZINC000583651636 366016929 /nfs/dbraw/zinc/01/69/29/366016929.db2.gz QALCDZBJEGMWEI-VIFPVBQESA-N 0 0 278.258 1.067 50 30 CDEARN CCO/C(Cn1cncn1)=N/C(=O)Nc1ccccc1 ZINC000001387896 355933846 /nfs/dbraw/zinc/93/38/46/355933846.db2.gz BMHXMUXNSFBMHL-SFQUDFHCSA-N 0 0 273.296 1.945 50 30 CDEARN COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@@H](CCO)C1 ZINC000195536442 363456384 /nfs/dbraw/zinc/45/63/84/363456384.db2.gz IAPGGSWZQLEHQH-SWLSCSKDSA-N 0 0 288.347 1.477 50 30 CDEARN CC(C)=NNS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000004611167 356038643 /nfs/dbraw/zinc/03/86/43/356038643.db2.gz YAIDBEMOHSFDKV-UHFFFAOYSA-N 0 0 295.364 1.488 50 30 CDEARN CCNC(=O)CON=CC(=O)Nc1ccc(F)cc1F ZINC000255201322 356017860 /nfs/dbraw/zinc/01/78/60/356017860.db2.gz AMHKMMLUZJVHSS-UHFFFAOYSA-N 0 0 285.250 1.042 50 30 CDEARN N#Cc1ccc(C(=O)N[C@@H](C(N)=O)c2ccc(F)cc2)cc1 ZINC000097380152 356114271 /nfs/dbraw/zinc/11/42/71/356114271.db2.gz HUEBGDARXGFSIO-CQSZACIVSA-N 0 0 297.289 1.654 50 30 CDEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)cc1O ZINC000000095706 356088514 /nfs/dbraw/zinc/08/85/14/356088514.db2.gz SBEFUZORZYWBAS-LZYBPNLTSA-N 0 0 282.255 1.728 50 30 CDEARN CCOc1cc(-c2nnn(CC#N)n2)ccc1OC ZINC000012411535 356298382 /nfs/dbraw/zinc/29/83/82/356298382.db2.gz XIKYJLAIIMMKKP-UHFFFAOYSA-N 0 0 259.269 1.271 50 30 CDEARN CN(N=CC=Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 ZINC000016956929 356449486 /nfs/dbraw/zinc/44/94/86/356449486.db2.gz GNXGOBYWEKNAMW-FYGXEABWSA-N 0 0 284.319 1.209 50 30 CDEARN C[C@@H]1CN(CC(=O)[C@H](C#N)c2ccccc2)C[C@H](C)O1 ZINC000016475585 356440342 /nfs/dbraw/zinc/44/03/42/356440342.db2.gz DANLDWSRFFZUIR-VNHYZAJKSA-N 0 0 272.348 1.972 50 30 CDEARN C[C@H](c1ccccc1)N(C)S(=O)(=O)N(C)CCC#N ZINC000027976714 356715702 /nfs/dbraw/zinc/71/57/02/356715702.db2.gz TXRGASRRFAGNFN-GFCCVEGCSA-N 0 0 281.381 1.770 50 30 CDEARN COc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1O ZINC000001504774 356813219 /nfs/dbraw/zinc/81/32/19/356813219.db2.gz YLKXSGFWVIXXOD-CYBMUJFWSA-N 0 0 276.292 1.618 50 30 CDEARN Cc1ccc(C#N)cc1NC(=O)N1C[C@H](CO)OC[C@H]1C ZINC000095422467 357342330 /nfs/dbraw/zinc/34/23/30/357342330.db2.gz FDDLMMKWDGEPAC-DGCLKSJQSA-N 0 0 289.335 1.480 50 30 CDEARN C#CC[C@H](NC(=O)C[C@@H](C)c1ccc(F)cc1F)C(N)=O ZINC000095441592 358391693 /nfs/dbraw/zinc/39/16/93/358391693.db2.gz NBBZGAONPHLVPE-RNCFNFMXSA-N 0 0 294.301 1.452 50 30 CDEARN O=C(ON1C(=O)CCC1=O)c1ccc2cc[nH]c2c1 ZINC000101648910 358858202 /nfs/dbraw/zinc/85/82/02/358858202.db2.gz BGPYNOQQEWOUQV-UHFFFAOYSA-N 0 0 258.233 1.389 50 30 CDEARN COc1ccc2c(ccn2CCC(=O)NCC#N)c1 ZINC000012324855 358996908 /nfs/dbraw/zinc/99/69/08/358996908.db2.gz LTEGMENKTBEXJN-UHFFFAOYSA-N 0 0 257.293 1.680 50 30 CDEARN C[C@H](C#N)OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1 ZINC000023486139 359148381 /nfs/dbraw/zinc/14/83/81/359148381.db2.gz VVKKTEFPOXPWDE-SSDOTTSWSA-N 0 0 287.724 1.812 50 30 CDEARN O=C1CCCC2=Nc3nnnn3[C@H](c3ccncc3)C12 ZINC000004869273 359709980 /nfs/dbraw/zinc/70/99/80/359709980.db2.gz RHONIJCXUWOVRS-GFCCVEGCSA-N 0 0 268.280 1.090 50 30 CDEARN C[C@@H](CCNc1ccnc(C#N)n1)NC(=O)OC(C)(C)C ZINC000408522320 359920862 /nfs/dbraw/zinc/92/08/62/359920862.db2.gz HODJOSISKAFANT-JTQLQIEISA-N 0 0 291.355 1.485 50 30 CDEARN C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O ZINC000018202635 364061787 /nfs/dbraw/zinc/06/17/87/364061787.db2.gz KTGWBBOJAGDSHN-UHFFFAOYSA-N 0 0 289.129 1.294 50 30 in-vitro CDEARN CC#CCNC(=O)Nc1ccc(F)cc1S(=O)(=O)CC ZINC000190222849 189557642 /nfs/dbraw/zinc/55/76/42/189557642.db2.gz INZHOYKQQYPFHY-UHFFFAOYSA-N 0 0 298.339 1.764 50 30 CDEARN C=C(Cl)COC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000023077239 364558579 /nfs/dbraw/zinc/55/85/79/364558579.db2.gz VDSSVAZJCWHEPK-UHFFFAOYSA-N 0 0 264.668 1.832 50 30 CDEARN C=CCNC(=O)[C@H](C)N1CCN(c2ccccc2C)CC1 ZINC000027538531 364833643 /nfs/dbraw/zinc/83/36/43/364833643.db2.gz HOXWWJVRVSLLRT-HNNXBMFYSA-N 0 0 287.407 1.808 50 30 CDEARN C#CCNC(=O)C1CCN(c2ccc(Cl)nn2)CC1 ZINC000030556027 364913651 /nfs/dbraw/zinc/91/36/51/364913651.db2.gz GYENGUUJRDOHSE-UHFFFAOYSA-N 0 0 278.743 1.096 50 30 CDEARN Cc1cc(NC(=O)CNc2cccc(C#N)c2)no1 ZINC000012513070 366910704 /nfs/dbraw/zinc/91/07/04/366910704.db2.gz WBPJRVGGMBUVCY-UHFFFAOYSA-N 0 0 256.265 1.905 50 30 CDEARN CCC(=O)N1CC[C@@H](NC(=O)NCC#Cc2ccccc2)C1 ZINC000089941588 366974769 /nfs/dbraw/zinc/97/47/69/366974769.db2.gz HBVPTGCBJOPHTC-OAHLLOKOSA-N 0 0 299.374 1.348 50 30 CDEARN C=CCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C1=O ZINC000000488045 367047432 /nfs/dbraw/zinc/04/74/32/367047432.db2.gz QIAGLIVGBSDCNC-OAHLLOKOSA-N 0 0 295.342 1.449 50 30 CDEARN N#CCCn1cc(C(N)=O)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003372237 367140268 /nfs/dbraw/zinc/14/02/68/367140268.db2.gz FGTBZTBWEKKEOC-UHFFFAOYSA-N 0 0 285.263 1.471 50 30 CDEARN NC(=O)c1ccccc1N=Cc1ccc(O)c(O)c1 ZINC000252459923 367455710 /nfs/dbraw/zinc/45/57/10/367455710.db2.gz AFYXSRSPVGUSAK-UHFFFAOYSA-N 0 0 256.261 1.947 50 30 CDEARN C=CCc1cccc(/C=N/NC(=S)NCC)c1O ZINC000002521744 367545432 /nfs/dbraw/zinc/54/54/32/367545432.db2.gz APQLTOYWKVNELW-OQLLNIDSSA-N 0 0 263.366 1.939 50 30 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CNC(=O)[C@@H]1CCN(c2nc(C)c(C)cc2C#N)C1 ZINC000670437093 482977008 /nfs/dbraw/zinc/97/70/08/482977008.db2.gz VZYGYJSGOMWTIU-LLVKDONJSA-N 0 0 258.325 1.142 50 30 CDEARN CCc1ncc2c(n1)CN(c1ccnc(OC)c1C#N)C2 ZINC000067803871 517867073 /nfs/dbraw/zinc/86/70/73/517867073.db2.gz YCAVTFIUWDBPNY-UHFFFAOYSA-N 0 0 281.319 1.834 50 30 CDEARN C=C(C)COc1cccc(C(=O)N[C@H](C(N)=O)C(C)C)c1 ZINC000055414435 518618619 /nfs/dbraw/zinc/61/86/19/518618619.db2.gz RKVJCQWTSTVOLK-AWEZNQCLSA-N 0 0 290.363 1.881 50 30 CDEARN CN(CCC#N)C(=O)COC(=O)c1ccc(Cl)nc1 ZINC000003281941 522669731 /nfs/dbraw/zinc/66/97/31/522669731.db2.gz ZLEBLVGPMJEGBL-UHFFFAOYSA-N 0 0 281.699 1.264 50 30 CDEARN C=C(C)CN(CC)C(=O)COC(=O)c1c(C)noc1N ZINC000014854345 526527131 /nfs/dbraw/zinc/52/71/31/526527131.db2.gz IBYFXDOJSKDROJ-UHFFFAOYSA-N 0 0 281.312 1.147 50 30 CDEARN C=CCNC(=O)CN[C@H](C)c1cccc(F)c1F ZINC000096492444 526573054 /nfs/dbraw/zinc/57/30/54/526573054.db2.gz WNFNEJDVCPQAOE-SECBINFHSA-N 0 0 254.280 1.918 50 30 CDEARN C#CCNC(=O)[C@@H](C)Nc1cccc(N2CCOC2=O)c1 ZINC000027004715 527022362 /nfs/dbraw/zinc/02/23/62/527022362.db2.gz ZLBWBWANTHETNR-LLVKDONJSA-N 0 0 287.319 1.193 50 30 CDEARN C=C[C@H](C)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 ZINC000096502257 527558316 /nfs/dbraw/zinc/55/83/16/527558316.db2.gz HLLRHZXUDPTKPG-NWDGAFQWSA-N 0 0 268.357 1.746 50 30 CDEARN CCOC(=O)[C@]1(C#N)C(C)(C)[C@]1(C#N)C(=O)OCC ZINC000019300118 751807445 /nfs/dbraw/zinc/80/74/45/751807445.db2.gz KBNHEJHKMBRNFV-BETUJISGSA-N 0 0 264.281 1.172 50 30 CDEARN Cc1noc(C)c1CON=C(N)Cc1cccnc1 ZINC000089506494 913976534 /nfs/dbraw/zinc/97/65/34/913976534.db2.gz DCWMZFQPLGCZLN-UHFFFAOYSA-N 0 0 260.297 1.718 50 30 CDEARN C#CCCC1(CCC(=O)N2CCO[C@@H](C3CC3)C2)N=N1 ZINC000952881117 910444638 /nfs/dbraw/zinc/44/46/38/910444638.db2.gz FGUCCEXHIJWZHN-CYBMUJFWSA-N 0 0 275.352 1.980 50 30 CDEARN C=CCn1ncc(CN2CCN3C(=O)OC[C@@H]3C2)c1C ZINC000820505367 925527352 /nfs/dbraw/zinc/52/73/52/925527352.db2.gz VFZDYIUZHUGWMJ-ZDUSSCGKSA-N 0 0 276.340 1.014 50 30 CDEARN CS(=O)(=O)c1cn(Cc2ccccc2)c(C#N)c1N ZINC000826802945 925918396 /nfs/dbraw/zinc/91/83/96/925918396.db2.gz UGYIQIPMUTXUOB-UHFFFAOYSA-N 0 0 275.333 1.394 50 30 CDEARN C=C(C)C[C@H](C)C(=O)N1[C@H](C)C(=O)N[C@H](C)[C@@H]1C ZINC000585127171 931009910 /nfs/dbraw/zinc/00/99/10/931009910.db2.gz RPIFPDHYYXMFLD-WHOHXGKFSA-N 0 0 252.358 1.713 50 30 CDEARN C=C(C)C[C@@H](C)C(=O)NCCN1CCC2(C1)OCCO2 ZINC000585128224 931013233 /nfs/dbraw/zinc/01/32/33/931013233.db2.gz WMHRUBVZENCKDS-CYBMUJFWSA-N 0 0 282.384 1.154 50 30 CDEARN CC(N=Nc1nc(N)ncc1[N+](=O)[O-])c1cccs1 ZINC000254907383 935265039 /nfs/dbraw/zinc/26/50/39/935265039.db2.gz ZFBFDFPUOQSPTQ-UHFFFAOYSA-N 0 0 278.297 1.865 50 30 CDEARN CN(C[C@H]1CC(=O)N(C(C)(C)C)C1)c1nccnc1C#N ZINC001506400586 975148908 /nfs/dbraw/zinc/14/89/08/975148908.db2.gz GFPJKXGXJZBTLH-LLVKDONJSA-N 0 0 287.367 1.431 50 30 CDEARN C=C(C)C[NH+]1CCN(C[C@H]2CC(CC)=NO2)CC1 ZINC001506420751 975158117 /nfs/dbraw/zinc/15/81/17/975158117.db2.gz ALOXDCCETVTTBI-CQSZACIVSA-N 0 0 251.374 1.735 50 30 CDEARN C#CCN(C)C(=O)c1c(C)c2ccccc2oc1=O ZINC000191099872 342456654 /nfs/dbraw/zinc/45/66/54/342456654.db2.gz HDSNDNBNRWZOAS-UHFFFAOYSA-N 0 0 255.273 1.807 50 30 CDEARN C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)NC(=O)CC#N ZINC000408519879 230404322 /nfs/dbraw/zinc/40/43/22/230404322.db2.gz ZYLBLZYFWQIJKI-DTWKUNHWSA-N 0 0 255.318 1.318 50 30 CDEARN C[C@H](NC(=O)CC#N)[C@H](C)NC(=O)OC(C)(C)C ZINC000408519881 230404406 /nfs/dbraw/zinc/40/44/06/230404406.db2.gz ZYLBLZYFWQIJKI-IUCAKERBSA-N 0 0 255.318 1.318 50 30 CDEARN COC[C@@H](NC(=O)c1ccccc1C#N)c1ccnn1C ZINC000223888349 230399352 /nfs/dbraw/zinc/39/93/52/230399352.db2.gz WIEKCJVVNPAIOW-CYBMUJFWSA-N 0 0 284.319 1.409 50 30 CDEARN N#Cc1c(F)cccc1N[C@@H](CO)[C@@H]1CCCO1 ZINC000408515152 230403032 /nfs/dbraw/zinc/40/30/32/230403032.db2.gz RAYJSEOWXJJTGS-STQMWFEESA-N 0 0 250.273 1.649 50 30 CDEARN N#Cc1nc(N)n(CC[S@](=O)c2ccccc2)c1C#N ZINC000095990818 185058110 /nfs/dbraw/zinc/05/81/10/185058110.db2.gz YNPBBOPKRZXXCB-HXUWFJFHSA-N 0 0 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C=CCOc1ccccc1/C=c1\sc2ncnn2c1=O ZINC000012343930 361270538 /nfs/dbraw/zinc/27/05/38/361270538.db2.gz OTUFBSYCMJZTFL-WQLSENKSSA-N 0 0 285.328 1.264 50 30 CDEARN C=CCN(CC=C)C(=O)Cn1c(CO)nc2ccccc21 ZINC000015922141 361428110 /nfs/dbraw/zinc/42/81/10/361428110.db2.gz KEYLHRRJAQWMSN-UHFFFAOYSA-N 0 0 285.347 1.729 50 30 CDEARN C#CCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 ZINC000000346048 361447239 /nfs/dbraw/zinc/44/72/39/361447239.db2.gz FSWRTYGTOYBYAC-UHFFFAOYSA-N 0 0 273.344 1.433 50 30 CDEARN C=CC[C@@H](CO)NC(=O)[C@H](C)NC(=O)c1cccc(C)c1 ZINC000192688565 363971095 /nfs/dbraw/zinc/97/10/95/363971095.db2.gz MPMXZDMSGHPKNY-JSGCOSHPSA-N 0 0 290.363 1.167 50 30 CDEARN CNC(=S)N/N=C/c1cc(Br)ccc1O ZINC000000172069 364091336 /nfs/dbraw/zinc/09/13/36/364091336.db2.gz IZDNDUPFWQMKEB-LFYBBSHMSA-N 0 0 288.170 1.583 50 30 CDEARN N#Cc1ccccc1OCCn1cc(F)ccc1=O ZINC000190753366 189573659 /nfs/dbraw/zinc/57/36/59/189573659.db2.gz NKOIXAWKOIVFEA-UHFFFAOYSA-N 0 0 258.252 1.938 50 30 CDEARN C#CCNC(=O)CN(C)[C@@H](C)c1ccc(F)c(F)c1 ZINC000023355844 364615179 /nfs/dbraw/zinc/61/51/79/364615179.db2.gz QGHMIQHMCZDDHW-JTQLQIEISA-N 0 0 266.291 1.707 50 30 CDEARN C(=Nc1nnc2n(N=Cc3ccco3)cnn12)c1ccco1 ZINC000252461044 367469356 /nfs/dbraw/zinc/46/93/56/367469356.db2.gz KCTFNIQZVJEYNS-UHFFFAOYSA-N 0 0 295.262 1.745 50 30 CDEARN COC(=O)c1sc(N=CN(C)C)c(C(=O)OC)c1C ZINC000252512580 367684818 /nfs/dbraw/zinc/68/48/18/367684818.db2.gz SNHFSTMVTYAGPL-UHFFFAOYSA-N 0 0 284.337 1.851 50 30 CDEARN Cn1ncc2c1ncn(N=Cc1ccccc1)c2=O ZINC000252621991 369167243 /nfs/dbraw/zinc/16/72/43/369167243.db2.gz NMBRCUQFFSCKOJ-UHFFFAOYSA-N 0 0 253.265 1.012 50 30 CDEARN C=CCN(N=Nc1nonc1OC)c1nonc1OC ZINC000252628050 369465225 /nfs/dbraw/zinc/46/52/25/369465225.db2.gz SHDXNUKAAFZKMD-UHFFFAOYSA-N 0 0 281.232 1.161 50 30 CDEARN C#CCOC(=O)[C@@H]1OC(=O)[C@@H](CCCCC)[C@@H]1C ZINC000004023057 372851618 /nfs/dbraw/zinc/85/16/18/372851618.db2.gz XEZYHXQIKRHOBL-SDDRHHMPSA-N 0 0 252.310 1.921 50 30 biogenic CDEARN Cc1nsc(N2CCC[C@H](c3nncn3C)C2)c1C#N ZINC000240540837 189903518 /nfs/dbraw/zinc/90/35/18/189903518.db2.gz GPNWCUNWZXFKBK-JTQLQIEISA-N 0 0 288.380 1.836 50 30 CDEARN N#Cc1cccc(C(=O)N2CC(Nc3ncccn3)C2)c1 ZINC000245053400 189916072 /nfs/dbraw/zinc/91/60/72/189916072.db2.gz OSJAFRKVVZOFSI-UHFFFAOYSA-N 0 0 279.303 1.285 50 30 CDEARN Cc1oc(C#N)cc1C(=O)N1C[C@H](C)O[C@]2(CCOC2)C1 ZINC000253428680 373736191 /nfs/dbraw/zinc/73/61/91/373736191.db2.gz QWHGULGYIKMKRX-ZUZCIYMTSA-N 0 0 290.319 1.480 50 30 CDEARN CC[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCO1 ZINC000027576970 373756820 /nfs/dbraw/zinc/75/68/20/373756820.db2.gz PGTJUPGQLMQUDH-LBPRGKRZSA-N 0 0 280.349 1.358 50 30 CDEARN O=C(COc1ccccc1-n1cnnc1)Nc1nc[nH]n1 ZINC000095479456 374969888 /nfs/dbraw/zinc/96/98/88/374969888.db2.gz KCHCXQHWOYBEQN-UHFFFAOYSA-N 0 0 285.267 1.052 50 30 CDEARN COC[C@](C)(C#N)NC(=O)Cc1ccc(O)cc1Cl ZINC000097059854 375143064 /nfs/dbraw/zinc/14/30/64/375143064.db2.gz QAKBQVDVNGLSDZ-ZDUSSCGKSA-N 0 0 282.727 1.633 50 30 CDEARN N#Cc1ccc(F)c(CN2CCn3ccnc3C2)c1 ZINC000097201293 375154166 /nfs/dbraw/zinc/15/41/66/375154166.db2.gz OVWOMKAYLNQWDW-UHFFFAOYSA-N 0 0 256.284 1.910 50 30 CDEARN COc1cccc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1 ZINC000029750217 375484133 /nfs/dbraw/zinc/48/41/33/375484133.db2.gz ODPORKOIZXDFTQ-UHFFFAOYSA-N 0 0 297.314 1.273 50 30 CDEARN Cc1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n[nH]1 ZINC000057471967 375508537 /nfs/dbraw/zinc/50/85/37/375508537.db2.gz YYNVJMSYDUSTOJ-UHFFFAOYSA-N 0 0 284.275 1.385 50 30 CDEARN COc1cc(C#N)ccc1OCC(=O)N1CCCCC1 ZINC000003374906 375669881 /nfs/dbraw/zinc/66/98/81/375669881.db2.gz BZCJTVSFZTUUJM-UHFFFAOYSA-N 0 0 274.320 1.958 50 30 CDEARN CC(C)N=Nc1cc([N+](=O)[O-])cc2c1C(=O)N(C)[S@@]2=O ZINC000245238535 377970812 /nfs/dbraw/zinc/97/08/12/377970812.db2.gz SXXWQVCSCASYFB-HXUWFJFHSA-N 0 0 296.308 1.511 50 30 CDEARN C=C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1cnn(C)c1 ZINC000660066850 412903287 /nfs/dbraw/zinc/90/32/87/412903287.db2.gz IJSGQRVGPUGDRV-PHIMTYICSA-N 0 0 267.354 1.292 50 30 CDEARN COc1ccc([C@H](C#N)N2CCO[C@H](C)C2)c(OC)c1 ZINC000041097154 379327343 /nfs/dbraw/zinc/32/73/43/379327343.db2.gz DQFISQAGYIVVRP-RISCZKNCSA-N 0 0 276.336 1.989 50 30 CDEARN C=C(C)CSCC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000095418069 184974900 /nfs/dbraw/zinc/97/49/00/184974900.db2.gz FFQWGKRHNPVVTL-LBPRGKRZSA-N 0 0 270.398 1.423 50 30 CDEARN CCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=N ZINC000100627707 390389031 /nfs/dbraw/zinc/38/90/31/390389031.db2.gz RPAMYPIQZYMPGE-UHFFFAOYSA-N 0 0 279.303 1.329 50 30 CDEARN CC#CCN1C(=O)N[C@@H](CCc2ccccc2)C1=O ZINC000097144484 390799285 /nfs/dbraw/zinc/79/92/85/390799285.db2.gz BJXBYJRBDMQKRH-ZDUSSCGKSA-N 0 0 256.305 1.563 50 30 CDEARN COC(=O)C1=C[C@@H]2[C@@H]3[C@@H]1C=C[C@@H]3C(C#N)(C#N)C2(C#N)C#N ZINC000045070581 391160189 /nfs/dbraw/zinc/16/01/89/391160189.db2.gz BHUXPMIGPXBCNJ-GWNIPJSYSA-N 0 0 290.282 1.215 50 30 CDEARN CS(=O)(=O)O[C@H]1CCO[C@@H](c2cccnc2)C1 ZINC000299805348 533423087 /nfs/dbraw/zinc/42/30/87/533423087.db2.gz JUGMMBDKWSSRMS-WDEREUQCSA-N 0 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30 CDEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 ZINC000102718113 397870872 /nfs/dbraw/zinc/87/08/72/397870872.db2.gz YTPPPWLXKWFREY-RSKUSDAESA-N 0 0 275.304 1.617 50 30 CDEARN C#CCOc1cc(Br)c(CO)cc1OC ZINC000002838639 169836353 /nfs/dbraw/zinc/83/63/53/169836353.db2.gz GBQCSQIBALFSRL-UHFFFAOYSA-N 0 0 271.110 1.962 50 30 CDEARN CC(C)CC1=C[C@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000004856158 170031052 /nfs/dbraw/zinc/03/10/52/170031052.db2.gz UYPFRNMRRCBHNJ-JTQLQIEISA-N 0 0 277.246 1.785 50 30 CDEARN C=CCNS(=O)(=O)c1ccc(OCC)c(NC(C)=O)c1 ZINC000004866469 170033203 /nfs/dbraw/zinc/03/32/03/170033203.db2.gz SOLMJJRAEJDAPB-UHFFFAOYSA-N 0 0 298.364 1.508 50 30 CDEARN CC(=O)c1ccc[n+](CC(=O)c2ccccc2O)c1 ZINC000005495734 170104497 /nfs/dbraw/zinc/10/44/97/170104497.db2.gz SSFIDVLSPQKGTN-UHFFFAOYSA-O 0 0 256.281 1.765 50 30 CDEARN C[C@H](OC(=O)C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000006084469 170174792 /nfs/dbraw/zinc/17/47/92/170174792.db2.gz WQISXQXHXIDNNW-VIFPVBQESA-N 0 0 258.277 1.838 50 30 CDEARN COc1cc(C=Nn2cn[nH]c2=S)ccc1O ZINC000006793316 170244396 /nfs/dbraw/zinc/24/43/96/170244396.db2.gz ABHWWAUAKJMQCI-LFYBBSHMSA-N 0 0 250.283 1.537 50 30 CDEARN Cc1nn(CC(=O)N(C(C)C)C(C)C)c(=O)c(C#N)c1C ZINC000007384509 170282114 /nfs/dbraw/zinc/28/21/14/170282114.db2.gz XGROHZRWWTWLGD-UHFFFAOYSA-N 0 0 290.367 1.377 50 30 CDEARN C=CCNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000008271678 170328197 /nfs/dbraw/zinc/32/81/97/170328197.db2.gz BIOGPBGCVYWXMO-UHFFFAOYSA-N 0 0 264.237 1.282 50 30 CDEARN C=C(C)CN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O ZINC000008878744 170358071 /nfs/dbraw/zinc/35/80/71/170358071.db2.gz LAPYZFBHPQHKIW-UHFFFAOYSA-N 0 0 274.276 1.567 50 30 CDEARN C=CCNC(=O)COCC(=O)Nc1ccc(F)cc1 ZINC000009668359 170383761 /nfs/dbraw/zinc/38/37/61/170383761.db2.gz GYZJSPPAYBXMJK-UHFFFAOYSA-N 0 0 266.272 1.083 50 30 CDEARN N#Cc1ccccc1NC(=O)CSc1nc[nH]n1 ZINC000010861690 170412672 /nfs/dbraw/zinc/41/26/72/170412672.db2.gz IRXMXWITJTZGTP-UHFFFAOYSA-N 0 0 259.294 1.407 50 30 CDEARN 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CS/C(=N\C#N)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000169499715 230395061 /nfs/dbraw/zinc/39/50/61/230395061.db2.gz DSHDBKMTSSTCCI-UVTDQMKNSA-N 0 0 284.385 1.739 50 30 CDEARN Cc1ccn(CCCS(=O)(=O)C(C)C)c(=O)c1C#N ZINC000095939553 185035398 /nfs/dbraw/zinc/03/53/98/185035398.db2.gz ULZJFEVESMWBMT-UHFFFAOYSA-N 0 0 282.365 1.242 50 30 CDEARN COc1cc(C#N)ccc1Cn1ccc([C@H](C)O)n1 ZINC000097098305 342189815 /nfs/dbraw/zinc/18/98/15/342189815.db2.gz NZKQYWNSISZNMF-JTQLQIEISA-N 0 0 257.293 1.865 50 30 CDEARN C#CCNC(=O)N[C@H](C)[C@H](O)c1c(F)cccc1F ZINC000097009875 185151658 /nfs/dbraw/zinc/15/16/58/185151658.db2.gz MDRREDPSMYDVJD-PELKAZGASA-N 0 0 268.263 1.319 50 30 CDEARN C#C[C@@H](CO)NC(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000585141489 342219275 /nfs/dbraw/zinc/21/92/75/342219275.db2.gz VJAIMNZKOBDMLX-VIFPVBQESA-N 0 0 263.253 1.019 50 30 CDEARN Cc1cccc(C)c1NC(=O)N[C@@H]1CCCN(O)C1=O ZINC000585141063 342218987 /nfs/dbraw/zinc/21/89/87/342218987.db2.gz PABPCPUXMJDMNC-LLVKDONJSA-N 0 0 277.324 1.805 50 30 CDEARN C[C@@H]1CN(C(=O)CCc2ccncc2)C[C@@H](C)N1CC#N ZINC000585130633 362055572 /nfs/dbraw/zinc/05/55/72/362055572.db2.gz XAIXGPGCKXJPHE-ZIAGYGMSSA-N 0 0 286.379 1.459 50 30 CDEARN COC(=O)c1cc(C(=O)/C=C/N(C)C)ccc1F ZINC000140503827 342445055 /nfs/dbraw/zinc/44/50/55/342445055.db2.gz QZGPJGFZNDXBEQ-VOTSOKGWSA-N 0 0 251.257 1.870 50 30 CDEARN N#Cc1cnn2c1[nH]c(Cc1ccccc1)cc2=O ZINC000018063093 365793415 /nfs/dbraw/zinc/79/34/15/365793415.db2.gz WPFNJRUDPANCHK-UHFFFAOYSA-N 0 0 250.261 1.897 50 30 in-vitro CDEARN CCCC(NC)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000100319259 282314360 /nfs/dbraw/zinc/31/43/60/282314360.db2.gz PJMISTFPYFFOIW-ZKQHCESOSA-N 0 0 281.352 1.617 50 30 biogenic CDEARN CN1CCOC(=O)/C1=N/Nc1ccc(Cl)cc1 ZINC000103719260 185855794 /nfs/dbraw/zinc/85/57/94/185855794.db2.gz SHZMBFRPHOHXJA-UVTDQMKNSA-N 0 0 253.689 1.554 50 30 CDEARN N#Cc1ccc(NC(=O)c2ccc(CNC(N)=O)cc2)cc1 ZINC000028329179 348746233 /nfs/dbraw/zinc/74/62/33/348746233.db2.gz JRQNCADPLCKLNI-UHFFFAOYSA-N 0 0 294.314 1.979 50 30 CDEARN N#CCC[C@@H](C#N)Cn1cnc(C2CCC2)cc1=O ZINC000090070843 179911637 /nfs/dbraw/zinc/91/16/37/179911637.db2.gz WYRGXHDCWZAKDO-NSHDSACASA-N 0 0 256.309 1.954 50 30 CDEARN Cc1cnc(S(=O)(=O)CCCC(C)(C)C#N)nc1 ZINC000091575190 180197133 /nfs/dbraw/zinc/19/71/33/180197133.db2.gz JCCWUUOXEPJVIN-UHFFFAOYSA-N 0 0 267.354 1.889 50 30 CDEARN Cc1nc(N2CC[C@@](O)(C(F)(F)F)C2)ccc1C#N ZINC000291972054 198122208 /nfs/dbraw/zinc/12/22/08/198122208.db2.gz OZSOFKPCEJYGBY-NSHDSACASA-N 0 0 271.242 1.765 50 30 CDEARN Cc1ccc(NC(=O)Cn2cnc(C#N)n2)cc1Cl ZINC000014142989 366124176 /nfs/dbraw/zinc/12/41/76/366124176.db2.gz USIYJCSWOFKKMQ-UHFFFAOYSA-N 0 0 275.699 1.750 50 30 CDEARN CSc1nnc2n(/N=C/c3ccc(F)cc3)cnn12 ZINC000000051147 355882189 /nfs/dbraw/zinc/88/21/89/355882189.db2.gz OZQAJLSZHCKJKV-AWNIVKPZSA-N 0 0 276.300 1.669 50 30 CDEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1OC ZINC000000256500 355899263 /nfs/dbraw/zinc/89/92/63/355899263.db2.gz AOQOZADPRUZVKW-AWNIVKPZSA-N 0 0 264.310 1.840 50 30 CDEARN Cc1ccc(S(=O)(=O)OC[C@@H]2CCCO2)cc1 ZINC000003051370 355992864 /nfs/dbraw/zinc/99/28/64/355992864.db2.gz FDMKROMOVVBUIJ-NSHDSACASA-N 0 0 256.323 1.879 50 30 CDEARN C/N=C1\S[C@H](C(=O)Nc2ccccc2F)CC(=O)N1C ZINC000012362833 356294877 /nfs/dbraw/zinc/29/48/77/356294877.db2.gz LYZPLFDODUCPQE-ZSNVJIKNSA-N 0 0 295.339 1.714 50 30 CDEARN COc1ccc(Nc2nc(N(C)C)oc(=O)c2C#N)cc1 ZINC000100324345 356300633 /nfs/dbraw/zinc/30/06/33/356300633.db2.gz BLNDUVVXFSXERV-UHFFFAOYSA-N 0 0 286.291 1.725 50 30 CDEARN C=CCn1c(N)nnc1SCC(=O)C(C)(C)C ZINC000032779009 356369129 /nfs/dbraw/zinc/36/91/29/356369129.db2.gz ZJVJCZGKEVTXGV-UHFFFAOYSA-N 0 0 254.359 1.754 50 30 CDEARN N#Cc1cccnc1N1CCN(c2cnccn2)CC1 ZINC000032853580 356395609 /nfs/dbraw/zinc/39/56/09/356395609.db2.gz UEPNWLYLLKSIQP-UHFFFAOYSA-N 0 0 266.308 1.070 50 30 CDEARN CN(CCC#N)C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000019833636 356508804 /nfs/dbraw/zinc/50/88/04/356508804.db2.gz YNWCNBMMFMIASS-UHFFFAOYSA-N 0 0 266.322 1.076 50 30 CDEARN CC(C)[C@](C)(C#N)NC(=O)CNc1ccccc1C(N)=O ZINC000010844275 356615195 /nfs/dbraw/zinc/61/51/95/356615195.db2.gz SCMTXUONLUPEOL-HNNXBMFYSA-N 0 0 288.351 1.252 50 30 CDEARN C=CCN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O ZINC000010888612 356634967 /nfs/dbraw/zinc/63/49/67/356634967.db2.gz BJXJYJAXICQHKL-CQSZACIVSA-N 0 0 274.276 1.368 50 30 CDEARN C=C(C)CN(CC)c1nc(N)c(C#N)c(CC#N)c1C#N ZINC000023485154 356644766 /nfs/dbraw/zinc/64/47/66/356644766.db2.gz KBCPAMRQUBLWBR-UHFFFAOYSA-N 0 0 280.335 1.876 50 30 CDEARN C[C@H](C#N)OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000024884300 356663416 /nfs/dbraw/zinc/66/34/16/356663416.db2.gz PSIISUMNOCLAKN-ZCFIWIBFSA-N 0 0 264.193 1.392 50 30 CDEARN N#Cc1cccc(C(=O)N[C@H]2CCn3nccc3C2)c1 ZINC000253470898 283204910 /nfs/dbraw/zinc/20/49/10/283204910.db2.gz AEFZVWBAFURZFH-ZDUSSCGKSA-N 0 0 266.304 1.500 50 30 CDEARN C[C@@H]1CNC(=CC(=O)C=Cc2ccccc2)C(=O)N1 ZINC000100858475 356872134 /nfs/dbraw/zinc/87/21/34/356872134.db2.gz YRXGDBVKCXKTDH-SFCHGYPNSA-N 0 0 256.305 1.261 50 30 CDEARN CCO[C@@H]1C[C@@H](O)C12CCN(c1nccnc1C#N)CC2 ZINC000095400801 357189842 /nfs/dbraw/zinc/18/98/42/357189842.db2.gz SDSLURZFHZAAQP-CHWSQXEVSA-N 0 0 288.351 1.105 50 30 CDEARN N#Cc1ncn(CC(=O)Nc2ccc(Cl)cn2)c1C#N ZINC000097050333 357931604 /nfs/dbraw/zinc/93/16/04/357931604.db2.gz MYKPTTWOUFUKLQ-UHFFFAOYSA-N 0 0 286.682 1.314 50 30 CDEARN CCOc1ncnc2c1CN(c1ncccc1C#N)CC2 ZINC000097201853 358030929 /nfs/dbraw/zinc/03/09/29/358030929.db2.gz SFUVSHONHMUJOT-UHFFFAOYSA-N 0 0 281.319 1.705 50 30 CDEARN Cc1cc(C#N)nc(N2CCN(CC(C)C)C(=O)[C@@H]2C)n1 ZINC000408104585 358136757 /nfs/dbraw/zinc/13/67/57/358136757.db2.gz FTWZUHWSFFMPJO-LBPRGKRZSA-N 0 0 287.367 1.350 50 30 CDEARN Cn1c(N)nnc1SCCOc1ccccc1C#N ZINC000097082480 358183400 /nfs/dbraw/zinc/18/34/00/358183400.db2.gz NYFFDJMCDUJKEM-UHFFFAOYSA-N 0 0 275.337 1.440 50 30 CDEARN CCC(=O)[C@@H]1CCCCN1C(=O)c1cc(C#N)cn1C ZINC000195567737 358566523 /nfs/dbraw/zinc/56/65/23/358566523.db2.gz TXUKRFDHLFKVIB-LBPRGKRZSA-N 0 0 273.336 1.871 50 30 CDEARN CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-] ZINC000100007853 358817532 /nfs/dbraw/zinc/81/75/32/358817532.db2.gz NWWZPOKUUAIXIW-DHZHZOJOSA-N 0 0 291.720 1.023 50 30 in-vitro CDEARN O=C(ON1C(=O)CCC1=O)c1cccc2[nH]ccc21 ZINC000100027081 358817773 /nfs/dbraw/zinc/81/77/73/358817773.db2.gz YFCOSSNRPCJLCK-UHFFFAOYSA-N 0 0 258.233 1.389 50 30 CDEARN C=CCCS(=O)(=O)N1CCCC[C@H]1C(=O)CC ZINC000185937771 358787263 /nfs/dbraw/zinc/78/72/63/358787263.db2.gz OIRVPLOBZVVCDT-NSHDSACASA-N 0 0 259.371 1.726 50 30 CDEARN CCNC(=O)[C@@H]1CCN(C(=O)c2cccc(C#N)c2)C1 ZINC000219026135 358987488 /nfs/dbraw/zinc/98/74/88/358987488.db2.gz YXZZIFURIFXWOR-CYBMUJFWSA-N 0 0 271.320 1.156 50 30 CDEARN C=CCNC(=O)[C@H]1CCN(c2cc(C)cc(C)c2)C1=O ZINC000037570771 359083722 /nfs/dbraw/zinc/08/37/22/359083722.db2.gz HJPQVTGKDKQKSG-CQSZACIVSA-N 0 0 272.348 1.959 50 30 CDEARN CC[C@]1(O)CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000219317970 359088555 /nfs/dbraw/zinc/08/85/55/359088555.db2.gz XJULAADQXBWTJU-HNNXBMFYSA-N 0 0 258.321 1.935 50 30 CDEARN COC(=O)CN(CC#N)Cc1ccc2ccccc2n1 ZINC000096452922 283823854 /nfs/dbraw/zinc/82/38/54/283823854.db2.gz GPMRQKPUMQXCNO-UHFFFAOYSA-N 0 0 269.304 1.733 50 30 CDEARN C=CC[C@H](CO)NS(=O)(=O)c1cc(C)c(Cl)s1 ZINC000188179204 365078444 /nfs/dbraw/zinc/07/84/44/365078444.db2.gz IRKRZQQSXQQTCO-MRVPVSSYSA-N 0 0 295.813 1.925 50 30 CDEARN N#Cc1csc(C(=O)N2CCS[C@@H]3COCC[C@H]32)c1 ZINC000089764666 366929615 /nfs/dbraw/zinc/92/96/15/366929615.db2.gz ATAYTIWTXKRSGY-ZYHUDNBSSA-N 0 0 294.401 1.966 50 30 CDEARN C=CCNC(=O)COc1ccc2c(C)cc(=O)oc2c1 ZINC000002096312 367236499 /nfs/dbraw/zinc/23/64/99/367236499.db2.gz WTLCQQRIIJKWCU-UHFFFAOYSA-N 0 0 273.288 1.782 50 30 biogenic CDEARN N#CC1=C(N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccccc1 ZINC000054473887 367361506 /nfs/dbraw/zinc/36/15/06/367361506.db2.gz QYXBFOLJLVREOJ-BDAKNGLRSA-N 0 0 280.291 1.027 50 30 CDEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(Cl)cc1 ZINC000003946786 371940403 /nfs/dbraw/zinc/94/04/03/371940403.db2.gz IIFPKEGAEFWDPL-AWNIVKPZSA-N 0 0 263.688 1.573 50 30 CDEARN CCOC(=O)C=Nc1c(=O)[nH]c(=S)[nH]c1NC ZINC000253532041 373885965 /nfs/dbraw/zinc/88/59/65/373885965.db2.gz QKBJWBSGKAUOMN-UHFFFAOYSA-N 0 0 256.287 1.152 50 30 CDEARN N#Cc1cnc(N2CCN(c3ccccc3)CC2)nc1N ZINC000000159758 373850863 /nfs/dbraw/zinc/85/08/63/373850863.db2.gz SMKUORULTDJWFK-UHFFFAOYSA-N 0 0 280.335 1.257 50 30 CDEARN N#Cc1ccc(NC(=O)NCC2(Cn3cccn3)CC2)cn1 ZINC000299776273 373927489 /nfs/dbraw/zinc/92/74/89/373927489.db2.gz MOZWBCRAVMIBRN-UHFFFAOYSA-N 0 0 296.334 1.752 50 30 CDEARN CCOC(=O)c1c(C)nc2c(C#N)c(OC)ccn21 ZINC000230535937 374045396 /nfs/dbraw/zinc/04/53/96/374045396.db2.gz PEOFODVJAKPPCP-UHFFFAOYSA-N 0 0 259.265 1.700 50 30 CDEARN O=C1CCCC2=Nc3nnnn3[C@H](c3ccsc3)C12 ZINC000018195978 374134542 /nfs/dbraw/zinc/13/45/42/374134542.db2.gz CHASHAOUHFYNKG-LLVKDONJSA-N 0 0 273.321 1.757 50 30 CDEARN COc1ccc(CCNC(=O)/C(C)=N/O)cc1OC ZINC000100790763 374159519 /nfs/dbraw/zinc/15/95/19/374159519.db2.gz ONPSGXJDIUUWTG-OQLLNIDSSA-N 0 0 266.297 1.213 50 30 biogenic CDEARN CCCc1cc(N2CCn3nc(C#N)cc3C2)nc(C)n1 ZINC000065530298 374274855 /nfs/dbraw/zinc/27/48/55/374274855.db2.gz XPXFDKHEYIHQGA-UHFFFAOYSA-N 0 0 282.351 1.826 50 30 CDEARN CCN(CC)C(=O)[C@@H](C)ON=Cc1ccccc1O ZINC000254411477 374808269 /nfs/dbraw/zinc/80/82/69/374808269.db2.gz DMWWTIBNNAPMPN-LLVKDONJSA-N 0 0 264.325 2.000 50 30 CDEARN C=C[C@H](C)NC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1 ZINC000095445960 374946406 /nfs/dbraw/zinc/94/64/06/374946406.db2.gz WMOCNELQRPPGLF-ZETCQYMHSA-N 0 0 287.241 1.730 50 30 CDEARN C=CCNC(=O)NC(=O)[C@@H](C)N1CCO[C@@H](C(C)(C)C)C1 ZINC000279963630 374978866 /nfs/dbraw/zinc/97/88/66/374978866.db2.gz YKIHIANAKZZOHN-VXGBXAGGSA-N 0 0 297.399 1.134 50 30 CDEARN C#CC[C@@H](CC)NC(=O)c1ccccc1Cn1cncn1 ZINC000095962648 375042576 /nfs/dbraw/zinc/04/25/76/375042576.db2.gz BWWXPGNIRKWNKB-CQSZACIVSA-N 0 0 282.347 1.858 50 30 CDEARN COC(=O)c1cc(C#N)ccc1I ZINC000079003714 284516372 /nfs/dbraw/zinc/51/63/72/284516372.db2.gz SSXDDLXAVMYVKR-UHFFFAOYSA-N 0 0 287.056 1.949 50 30 CDEARN C=CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001808044 375699772 /nfs/dbraw/zinc/69/97/72/375699772.db2.gz YBHRSXZXWJWBJB-UHFFFAOYSA-N 0 0 251.198 1.419 50 30 CDEARN N#Cc1ccc(S(=O)(=O)NC[C@@]2(O)C=CCCC2)cc1 ZINC000606440549 375821352 /nfs/dbraw/zinc/82/13/52/375821352.db2.gz BHRJVUVFYVQTNI-CQSZACIVSA-N 0 0 292.360 1.308 50 30 CDEARN CO/N=C/NC(=O)C(=O)Nc1ccc(Cl)cc1Cl ZINC000004051555 375854257 /nfs/dbraw/zinc/85/42/57/375854257.db2.gz UHGVQUWLLWBDFQ-UHFFFAOYSA-N 0 0 290.106 1.638 50 30 CDEARN O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO ZINC000004270243 375947671 /nfs/dbraw/zinc/94/76/71/375947671.db2.gz YMDYQWDQLZFIQV-UHFFFAOYSA-N 0 0 277.305 1.443 50 30 CDEARN C=CC[N@H+]1C[C@@H]2CN(Cc3ccsc3)C[C@]2(C(=O)[O-])C1 ZINC000096163847 378367827 /nfs/dbraw/zinc/36/78/27/378367827.db2.gz GPSYBUIDVZBCIR-UKRRQHHQSA-N 0 0 292.404 1.753 50 30 CDEARN C=CCn1nc2n(c1=O)C(=O)N(c1cccc(OC)c1)C2 ZINC000065364872 378508615 /nfs/dbraw/zinc/50/86/15/378508615.db2.gz QNYQAAWRUCOITE-UHFFFAOYSA-N 0 0 286.291 1.228 50 30 CDEARN Cc1ccc(C#N)cc1NC(=O)N1C[C@H](CO)OC[C@@H]1C ZINC000095422465 184977192 /nfs/dbraw/zinc/97/71/92/184977192.db2.gz FDDLMMKWDGEPAC-WCQYABFASA-N 0 0 289.335 1.480 50 30 CDEARN N#Cc1ccc(N(CCC(F)(F)F)C[C@H](O)CO)nc1 ZINC000096461074 390522956 /nfs/dbraw/zinc/52/29/56/390522956.db2.gz HQBBPMMBWCTGNO-JTQLQIEISA-N 0 0 289.257 1.065 50 30 CDEARN C=CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2CC ZINC000252509181 131135468 /nfs/dbraw/zinc/13/54/68/131135468.db2.gz YEUCQLHMTBKSES-UHFFFAOYSA-N 0 0 294.376 1.450 50 30 CDEARN Cc1sc2nc(Cn3cnc(C#N)n3)nc(N)c2c1C ZINC000014144400 392525306 /nfs/dbraw/zinc/52/53/06/392525306.db2.gz KEMUZTYMAJDLSB-UHFFFAOYSA-N 0 0 285.336 1.402 50 30 CDEARN CC(C)(C)N(Cc1ccccc1)C(=O)Cn1cnc(C#N)n1 ZINC000014143271 392525489 /nfs/dbraw/zinc/52/54/89/392525489.db2.gz AHAUMCSNZDVMOY-UHFFFAOYSA-N 0 0 297.362 1.977 50 30 CDEARN CN(C)c1ncnc2c1CN(c1ccc(C#N)cn1)CC2 ZINC000097201983 393195974 /nfs/dbraw/zinc/19/59/74/393195974.db2.gz AJNXLPXCDPHGFF-UHFFFAOYSA-N 0 0 280.335 1.372 50 30 CDEARN C#CCNC(=O)[C@H](C#N)C(=O)C[C@H](C)c1ccc(F)cc1 ZINC000101118521 397775188 /nfs/dbraw/zinc/77/51/88/397775188.db2.gz YEPNLCZJZQXQTQ-SMDDNHRTSA-N 0 0 286.306 1.778 50 30 CDEARN CCOC(=O)c1c2n(c(=O)c(C#N)c1SC)CCN2 ZINC000101356306 397789222 /nfs/dbraw/zinc/78/92/22/397789222.db2.gz JFNFCNMXCFXGCE-UHFFFAOYSA-N 0 0 279.321 1.044 50 30 CDEARN CC(C)=NOC(=O)CNC(=O)OCc1ccccc1 ZINC000071771862 397909102 /nfs/dbraw/zinc/90/91/02/397909102.db2.gz JEPZNGMDNHTCCY-UHFFFAOYSA-N 0 0 264.281 1.852 50 30 CDEARN CN1CCCCC/C1=N/S(=O)(=O)c1cccc(N)c1 ZINC000100269798 398103707 /nfs/dbraw/zinc/10/37/07/398103707.db2.gz FWKBSTOSBAALMT-SQFISAMPSA-N 0 0 281.381 1.862 50 30 CDEARN CN1c2ccccc2C(C)(C)/C1=N\S(C)(=O)=O ZINC000100664481 398134086 /nfs/dbraw/zinc/13/40/86/398134086.db2.gz CHTNGFBJJBAYLQ-ACCUITESSA-N 0 0 252.339 1.772 50 30 CDEARN O=C1Nc2ccccc2/C1=N\N=C\c1ccc([N+](=O)[O-])o1 ZINC000004964605 170046059 /nfs/dbraw/zinc/04/60/59/170046059.db2.gz JOJNBOHSNPLIGP-VGOFMYFVSA-N 0 0 284.231 1.963 50 30 CDEARN CCOC(=O)C(C)N=Nc1ccccc1[N+](=O)[O-] ZINC000005002612 170053787 /nfs/dbraw/zinc/05/37/87/170053787.db2.gz SVMLUPDEOYWXDG-XYOKQWHBSA-N 0 0 251.242 1.946 50 30 CDEARN CC(=CC(=O)Nc1ccc(C)cc1C)NNC(N)=S ZINC000005681678 170128156 /nfs/dbraw/zinc/12/81/56/170128156.db2.gz YGQIQFGQBVCCRL-MHWRWJLKSA-N 0 0 278.381 1.841 50 30 CDEARN CN1N=C(N)C(=NNc2cccc(C(F)(F)F)c2)C1=O ZINC000006056608 170172616 /nfs/dbraw/zinc/17/26/16/170172616.db2.gz MTELVHUYFDSLAQ-IUXPMGMMSA-N 0 0 285.229 1.218 50 30 CDEARN Oc1csc(NN=Cc2c[nH]c3ccccc23)n1 ZINC000006197742 170182236 /nfs/dbraw/zinc/18/22/36/170182236.db2.gz KHHBZEAUYOMXLV-MKMNVTDBSA-N 0 0 258.306 1.721 50 30 CDEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000006604224 170218502 /nfs/dbraw/zinc/21/85/02/170218502.db2.gz TZRKQWCTEMXXAM-CQSZACIVSA-N 0 0 273.336 1.970 50 30 CDEARN Cc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)no1 ZINC000007395466 170282315 /nfs/dbraw/zinc/28/23/15/170282315.db2.gz YTPZDCHGYBXFTH-UHFFFAOYSA-N 0 0 285.259 1.650 50 30 CDEARN N#CCOC(=O)[C@@H]1COc2ccc(Cl)cc2C1 ZINC000007541987 170290050 /nfs/dbraw/zinc/29/00/50/170290050.db2.gz RFJSPHWREPBZLH-VIFPVBQESA-N 0 0 251.669 1.958 50 30 CDEARN N#Cc1cccc(NC(=O)COc2nnc3ccccn32)c1 ZINC000008224852 170325697 /nfs/dbraw/zinc/32/56/97/170325697.db2.gz YQUVGEFGSCVOMN-UHFFFAOYSA-N 0 0 293.286 1.618 50 30 CDEARN COC(CNc1ccc([N+](=O)[O-])cc1C#N)OC ZINC000008702992 170347763 /nfs/dbraw/zinc/34/77/63/170347763.db2.gz XRJYKXAOYLJWDP-UHFFFAOYSA-N 0 0 251.242 1.497 50 30 CDEARN CC#CC(=O)N1CCc2[nH]nc(-c3cccc(OC)c3)c2C1 ZINC000011817120 170443845 /nfs/dbraw/zinc/44/38/45/170443845.db2.gz ZOKVNPYWMAUEEO-UHFFFAOYSA-N 0 0 295.342 1.993 50 30 CDEARN N#Cc1ccc(NC(=O)CN2CCSC2=O)cc1 ZINC000014189157 170622543 /nfs/dbraw/zinc/62/25/43/170622543.db2.gz AOYXMQYXZPOICF-UHFFFAOYSA-N 0 0 261.306 1.666 50 30 CDEARN C=CCNC(=O)[C@H](C)OC(=O)C1=Cc2ccccc2OC1 ZINC000021978180 171344419 /nfs/dbraw/zinc/34/44/19/171344419.db2.gz AWARIYBICXONNV-NSHDSACASA-N 0 0 287.315 1.696 50 30 CDEARN 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CDEARN CC(=O)N1CCC[C@H](Nc2cc(C)c(C#N)c(C)n2)C1 ZINC000534587794 393099258 /nfs/dbraw/zinc/09/92/58/393099258.db2.gz YNPPHSACHWBJPZ-ZDUSSCGKSA-N 0 0 272.352 1.415 50 30 CDEARN N#Cc1ncn(-c2ncnc3c4ccccc4oc32)n1 ZINC000022316162 393194002 /nfs/dbraw/zinc/19/40/02/393194002.db2.gz GCPLWMZQRSDBBV-UHFFFAOYSA-N 0 0 262.232 1.828 50 30 CDEARN CNC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000299795189 398135093 /nfs/dbraw/zinc/13/50/93/398135093.db2.gz KVAMMGWTLNWKJY-UMSPYCQHSA-N 0 0 288.351 1.169 50 30 CDEARN COc1ccc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc1 ZINC000005562620 286267650 /nfs/dbraw/zinc/26/76/50/286267650.db2.gz NYSCFJUPOALRTC-XFFZJAGNSA-N 0 0 276.317 1.802 50 30 CDEARN COc1nccc(N2CCC[C@]3(CCOC3)C2)c1C#N ZINC000095392795 286567018 /nfs/dbraw/zinc/56/70/18/286567018.db2.gz YWJBCCAGKMLPMW-HNNXBMFYSA-N 0 0 273.336 1.969 50 30 CDEARN Oc1ccc(/C=N/N=C/c2ccc(O)cc2O)c(O)c1 ZINC000002666610 169819715 /nfs/dbraw/zinc/81/97/15/169819715.db2.gz YOAMTCGAMHEGGE-BGPOSVGRSA-N 0 0 272.260 1.962 50 30 CDEARN Cc1cccc(C(=O)Nc2nnc(C/C(N)=N/O)s2)c1 ZINC000005050336 170061558 /nfs/dbraw/zinc/06/15/58/170061558.db2.gz GMDFWKOOQOYBIJ-UHFFFAOYSA-N 0 0 291.336 1.388 50 30 CDEARN Cc1cc(=O)[n-]c(NC(=[NH2+])N2CCc3ccccc32)n1 ZINC000005129079 170069117 /nfs/dbraw/zinc/06/91/17/170069117.db2.gz LNQABCFSPHLJLK-UHFFFAOYSA-N 0 0 269.308 1.087 50 30 CDEARN COc1cc2c(cc1OC)CN(C(=O)CC#N)CC2 ZINC000005397910 170094944 /nfs/dbraw/zinc/09/49/44/170094944.db2.gz ULPHKIOVWKTWFC-UHFFFAOYSA-N 0 0 260.293 1.502 50 30 biogenic CDEARN COc1ccc(NC2=N[C@](C)(CO)CS2)cc1 ZINC000005551760 170112603 /nfs/dbraw/zinc/11/26/03/170112603.db2.gz MDJBFHMSAURJPH-GFCCVEGCSA-N 0 0 252.339 1.770 50 30 CDEARN NS(=O)(=O)c1ccc(N=NC2CCCC2)c([N+](=O)[O-])c1 ZINC000005602724 170118625 /nfs/dbraw/zinc/11/86/25/170118625.db2.gz YFEYWWVKTDTAOV-UHFFFAOYSA-N 0 0 298.324 1.584 50 30 CDEARN N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCS(=O)(=O)C1 ZINC000005930067 170157364 /nfs/dbraw/zinc/15/73/64/170157364.db2.gz WDNMSRNWYIHIOM-VIFPVBQESA-N 0 0 281.293 1.065 50 30 CDEARN O=S1(=O)CC[C@H](/N=C/c2cccc(Cl)c2)C1 ZINC000006480383 170204190 /nfs/dbraw/zinc/20/41/90/170204190.db2.gz ZOLITBYMJJECFE-DELQEKLWSA-N 0 0 257.742 1.946 50 30 CDEARN CC(C)Cn1c(S[C@@H](C)C#N)nnc1N1CCOCC1 ZINC000008185702 170323515 /nfs/dbraw/zinc/32/35/15/170323515.db2.gz KIUIXGXKYSQIIE-NSHDSACASA-N 0 0 295.412 1.775 50 30 CDEARN Cc1cc(C(=O)ONC(=N)COc2ccc(C)cc2)no1 ZINC000008536224 170339221 /nfs/dbraw/zinc/33/92/21/170339221.db2.gz DHQPCBKLSWMIQE-UHFFFAOYSA-N 0 0 289.291 1.799 50 30 CDEARN CC(=NNc1nc(C)cc(=O)[nH]1)c1ccc(N)cc1 ZINC000008691856 170345917 /nfs/dbraw/zinc/34/59/17/170345917.db2.gz BIKKGLWZIUKTFP-RQZCQDPDSA-N 0 0 257.297 1.909 50 30 CDEARN C[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000009365487 170374283 /nfs/dbraw/zinc/37/42/83/170374283.db2.gz RJAJTMSTQMQKBP-NSHDSACASA-N 0 0 264.350 1.979 50 30 CDEARN CC#CC(=O)N[C@H]1CC(=O)N(CC2CCCCC2)C1 ZINC000012299445 170475132 /nfs/dbraw/zinc/47/51/32/170475132.db2.gz LCNJTTWTHWIAHN-ZDUSSCGKSA-N 0 0 262.353 1.307 50 30 CDEARN C=CCNC(=O)N[C@H]1CC(=O)N(C2CCCCCC2)C1 ZINC000012456881 170489061 /nfs/dbraw/zinc/48/90/61/170489061.db2.gz GTVURENDHHDKGV-LBPRGKRZSA-N 0 0 279.384 1.795 50 30 CDEARN CN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2)c[nH]1 ZINC000013142208 170536016 /nfs/dbraw/zinc/53/60/16/170536016.db2.gz CVMKBFBFYSXTQT-LICLKQGHSA-N 0 0 269.304 1.976 50 30 CDEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC1CC1 ZINC000013163751 170538194 /nfs/dbraw/zinc/53/81/94/170538194.db2.gz JYKJNJSQTRDUKG-SNVBAGLBSA-N 0 0 282.303 1.984 50 30 CDEARN C=CCN1CN(CCc2ccccc2)CNC1=S ZINC000013636019 170570945 /nfs/dbraw/zinc/57/09/45/170570945.db2.gz OQQIUVTTXLTKES-UHFFFAOYSA-N 0 0 261.394 1.822 50 30 CDEARN C[C@@H](NC(=O)c1cc(F)cc(C#N)c1)c1ccncn1 ZINC000020998810 171284380 /nfs/dbraw/zinc/28/43/80/171284380.db2.gz LMVCOFHEWLWDGZ-SECBINFHSA-N 0 0 270.267 1.978 50 30 CDEARN CCN(CC(=O)NC(C)(C)C)C(=O)c1cccc(C#N)c1 ZINC000022529097 171390146 /nfs/dbraw/zinc/39/01/46/171390146.db2.gz SAUGNHRJBURBRG-UHFFFAOYSA-N 0 0 287.363 1.935 50 30 CDEARN C=C(C)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022779111 171398846 /nfs/dbraw/zinc/39/88/46/171398846.db2.gz AGWJOEDHRXAGME-UHFFFAOYSA-N 0 0 291.370 1.958 50 30 CDEARN CCCc1nc(C#N)c(N2CCC(C(N)=O)CC2)o1 ZINC000026458851 171485106 /nfs/dbraw/zinc/48/51/06/171485106.db2.gz UWPNCOBLGKKPDK-UHFFFAOYSA-N 0 0 262.313 1.200 50 30 CDEARN C=CCNC(=O)[C@@H]1CCN(c2ccc(CC)cc2)C1=O ZINC000035429147 172197307 /nfs/dbraw/zinc/19/73/07/172197307.db2.gz KOUCOJUJLIHOJU-AWEZNQCLSA-N 0 0 272.348 1.904 50 30 CDEARN C[S+](C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000038528831 174144267 /nfs/dbraw/zinc/14/42/67/174144267.db2.gz JCQGDRARLOSJNC-MRVPVSSYSA-O 0 0 264.367 1.232 50 30 CDEARN N#Cc1cccc(CN2Cc3ccccc3C[C@@H]2C(N)=O)c1 ZINC000014124945 260078311 /nfs/dbraw/zinc/07/83/11/260078311.db2.gz LKGKMSWTGTXECI-QGZVFWFLSA-N 0 0 291.354 1.970 50 30 CDEARN CCN(CC#N)C(=O)[C@H]1Cc2cc(C)c(C)cc2O1 ZINC000076065864 424627481 /nfs/dbraw/zinc/62/74/81/424627481.db2.gz KSSHZTCNASJEOG-CQSZACIVSA-N 0 0 258.321 1.979 50 30 CDEARN C=CCN1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000004040548 275427296 /nfs/dbraw/zinc/42/72/96/275427296.db2.gz QIAGLIVGBSDCNC-HNNXBMFYSA-N 0 0 295.342 1.449 50 30 biogenic CDEARN Nc1nnnn1/N=C/c1ccccc1C(F)(F)F ZINC000000050986 279712448 /nfs/dbraw/zinc/71/24/48/279712448.db2.gz CVCZMJLTDUIGIY-LHHJGKSTSA-N 0 0 256.191 1.156 50 30 CDEARN O/N=C1\CCc2nonc2C1=NNc1ccccc1 ZINC000017722318 279717604 /nfs/dbraw/zinc/71/76/04/279717604.db2.gz GFLIUWMYRGYJFD-UFRGALIOSA-N 0 0 257.253 1.662 50 30 CDEARN C[C@H]1SC(/N=C/c2ccc([N+](=O)[O-])cc2)=NNC1=O ZINC000004531393 280086738 /nfs/dbraw/zinc/08/67/38/280086738.db2.gz YTHVRKQYFGDZNW-LFKKQGMHSA-N 0 0 278.293 1.536 50 30 CDEARN CC1(C)CC(=O)C(=CNN2CCCCC2)C(=O)C1 ZINC000000436388 280889911 /nfs/dbraw/zinc/88/99/11/280889911.db2.gz OVKMDKZGGSDQLY-UHFFFAOYSA-N 0 0 250.342 1.819 50 30 CDEARN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(F)cc1 ZINC000055227755 303165723 /nfs/dbraw/zinc/16/57/23/303165723.db2.gz OPDIJHIQXWIEDQ-IACUBPJLSA-N 0 0 298.277 1.014 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50 30 CDEARN N#CCc1ccc(OCCn2ccc(=O)c([N+](=O)[O-])c2)cc1 ZINC000089783465 179865909 /nfs/dbraw/zinc/86/59/09/179865909.db2.gz HYCKHCVLVXRCIK-UHFFFAOYSA-N 0 0 299.286 1.902 50 30 CDEARN C#CCNC(=O)c1ccc(N(C)CCC(F)(F)F)nc1 ZINC000091458531 180160761 /nfs/dbraw/zinc/16/07/61/180160761.db2.gz QZRZNYFAAJODRN-UHFFFAOYSA-N 0 0 285.269 1.833 50 30 CDEARN CN(CC(=O)N1CCCC1)C(=O)c1ccc(C#N)cc1 ZINC000024401517 365996567 /nfs/dbraw/zinc/99/65/67/365996567.db2.gz HWXYTFNEKJKFKK-UHFFFAOYSA-N 0 0 271.320 1.253 50 30 CDEARN N#Cc1cc(F)ccc1NC(=O)C(=O)NCc1ccc[nH]1 ZINC000124056066 187120373 /nfs/dbraw/zinc/12/03/73/187120373.db2.gz DNUIAOYYFIQQOJ-UHFFFAOYSA-N 0 0 286.266 1.280 50 30 CDEARN CCCN(CC#Cc1ccccc1)C(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000065410928 363126580 /nfs/dbraw/zinc/12/65/80/363126580.db2.gz WXOXCZSOMDQRJY-AWEZNQCLSA-N 0 0 288.347 1.079 50 30 CDEARN CC1=CC(=O)C(CCC2=CC(=O)C(C)=CC2=O)=CC1=O ZINC000000135836 355889500 /nfs/dbraw/zinc/88/95/00/355889500.db2.gz XMBZYPUVCKQISZ-UHFFFAOYSA-N 0 0 270.284 1.816 50 30 CDEARN COc1cc(/C=N/n2c(C)nnc2C)ccc1OC(C)=O ZINC000000231312 355898493 /nfs/dbraw/zinc/89/84/93/355898493.db2.gz JKXZPGHHCHPMQF-OVCLIPMQSA-N 0 0 288.307 1.711 50 30 CDEARN O=S(=O)(N/N=C/c1ccco1)c1ccccc1 ZINC000003161051 355994959 /nfs/dbraw/zinc/99/49/59/355994959.db2.gz MJQQBZCBBYFJSK-FMIVXFBMSA-N 0 0 250.279 1.592 50 30 CDEARN Cc1cc(C)n2ncc(C(=N)NOC(=O)NC(C)C)c2n1 ZINC000004344675 356028593 /nfs/dbraw/zinc/02/85/93/356028593.db2.gz XPJWTWYCDVZLCK-UHFFFAOYSA-N 0 0 290.327 1.101 50 30 CDEARN Cc1cc(C(F)(F)F)nn1[C@H](C)C/C(N)=N/O ZINC000012394810 356297060 /nfs/dbraw/zinc/29/70/60/356297060.db2.gz CKMVSSGYZPFFKC-ZCFIWIBFSA-N 0 0 250.224 1.908 50 30 CDEARN CN1N=C(C(=O)OCc2ccc(C#N)cc2)CCC1=O ZINC000032622699 356321319 /nfs/dbraw/zinc/32/13/19/356321319.db2.gz ACNMWUSJWAISMT-UHFFFAOYSA-N 0 0 271.276 1.210 50 30 CDEARN CCCC[C@@H]1C[C@@](C)(/C(C)=N\NC(N)=S)OC1=O ZINC000013549593 356348845 /nfs/dbraw/zinc/34/88/45/356348845.db2.gz WHJFSPQCMPZNJM-GUEJLFBGSA-N 0 0 271.386 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Cc1cc2nn(CC#N)c(=O)n2c(-c2ccccc2)n1 ZINC000065154529 357527550 /nfs/dbraw/zinc/52/75/50/357527550.db2.gz CDPQYGPZANCJPM-UHFFFAOYSA-N 0 0 265.276 1.390 50 30 CDEARN N=C1NNC(=N)C1=NNc1ccc(Br)cc1 ZINC000004477395 283270201 /nfs/dbraw/zinc/27/02/01/283270201.db2.gz JIDFGDSHAARCNC-UHFFFAOYSA-N 0 0 281.117 1.279 50 30 CDEARN CCc1oc(C(=O)OC)cc1Cn1cnc(C#N)c1C#N ZINC000097050344 357931199 /nfs/dbraw/zinc/93/11/99/357931199.db2.gz MMXYFWGYJKAUEQ-UHFFFAOYSA-N 0 0 284.275 1.617 50 30 CDEARN Cc1cccc(C(=O)NCC(=O)N[C@H](C#N)C2CC2)c1 ZINC000195566734 358566662 /nfs/dbraw/zinc/56/66/62/358566662.db2.gz YMWROVKQDDETTD-CYBMUJFWSA-N 0 0 271.320 1.143 50 30 CDEARN C=CCNC(=S)N[C@H](Cn1cccn1)C(C)(C)C ZINC000002770865 169827895 /nfs/dbraw/zinc/82/78/95/169827895.db2.gz YFMJUAXQPMNLIX-LLVKDONJSA-N 0 0 266.414 1.948 50 30 CDEARN C[C@@H](NC(=O)CC#N)[C@H](C)NC(=O)OC(C)(C)C ZINC000408519877 359906757 /nfs/dbraw/zinc/90/67/57/359906757.db2.gz ZYLBLZYFWQIJKI-BDAKNGLRSA-N 0 0 255.318 1.318 50 30 CDEARN 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50 30 CDEARN C[C@H](Sc1nncn1C)C(=O)Nc1cccc(C#N)c1 ZINC000005118743 170067454 /nfs/dbraw/zinc/06/74/54/170067454.db2.gz JAJWEVHNMCPLJA-VIFPVBQESA-N 0 0 287.348 1.806 50 30 CDEARN COc1ccccc1/C=N/N=C1\NC(=O)[C@H](C)S1 ZINC000005214059 170076646 /nfs/dbraw/zinc/07/66/46/170076646.db2.gz AAXZNGWOCOWKTE-MTDSNMTDSA-N 0 0 263.322 1.637 50 30 CDEARN N#Cc1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1 ZINC000006625695 170219679 /nfs/dbraw/zinc/21/96/79/170219679.db2.gz MVSMXUPUCZXYQQ-UHFFFAOYSA-N 0 0 284.271 1.691 50 30 CDEARN C[C@H](C#N)OC(=O)CCn1c2ccccc2oc1=O ZINC000007621994 170294573 /nfs/dbraw/zinc/29/45/73/170294573.db2.gz WXQOEGBETNITQP-SECBINFHSA-N 0 0 260.249 1.440 50 30 CDEARN C[C@@H]1CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccccn2)C1 ZINC000009483803 170378373 /nfs/dbraw/zinc/37/83/73/170378373.db2.gz YFGRIQWRXXLONK-LKFCYVNXSA-N 0 0 281.319 1.941 50 30 CDEARN C=CCN1C(=O)/C(=C/c2cnn(C)c2)SC1=S ZINC000009498181 170379292 /nfs/dbraw/zinc/37/92/92/170379292.db2.gz WXWDIUUBYOXHIZ-UITAMQMPSA-N 0 0 265.363 1.807 50 30 CDEARN C=CCNC(=O)Cc1cc(=O)oc2cc(OC)ccc12 ZINC000009705065 170384781 /nfs/dbraw/zinc/38/47/81/170384781.db2.gz ZWSCEVOFDMSVGG-UHFFFAOYSA-N 0 0 273.288 1.646 50 30 CDEARN CC(C)(O)C#Cc1ccc(C(=O)NCc2nccs2)o1 ZINC000020774665 171272059 /nfs/dbraw/zinc/27/20/59/171272059.db2.gz SSAWPSGARIDZPC-UHFFFAOYSA-N 0 0 290.344 1.789 50 30 CDEARN C[C@@H](c1ccccc1)N1C(=O)C(=O)N(CC#N)C1=O ZINC000027287995 171511881 /nfs/dbraw/zinc/51/18/81/171511881.db2.gz YQTXEIFRQFBUQL-VIFPVBQESA-N 0 0 257.249 1.062 50 30 CDEARN C=CCNC(=O)Nc1nc(C)c(C(=O)OCC)s1 ZINC000038671374 174151497 /nfs/dbraw/zinc/15/14/97/174151497.db2.gz INMTWVKKVOEQBF-UHFFFAOYSA-N 0 0 269.326 1.936 50 30 CDEARN N#Cc1cccc(C(=O)NCCNc2cnccn2)c1 ZINC000032828240 423971078 /nfs/dbraw/zinc/97/10/78/423971078.db2.gz KGULDIUMPGCMGN-UHFFFAOYSA-N 0 0 267.292 1.190 50 30 CDEARN C#C[C@H](CCC)NC(=O)N1C[C@H](C)OC(C)(C)C1 ZINC000408514432 276796740 /nfs/dbraw/zinc/79/67/40/276796740.db2.gz YOKHCMXLRBCFPT-NWDGAFQWSA-N 0 0 252.358 1.997 50 30 CDEARN CN1CCc2cc([C@H](C#N)N3CCOCC3)ccc21 ZINC000034936190 290252936 /nfs/dbraw/zinc/25/29/36/290252936.db2.gz IPFDTMKTSNFTFD-HNNXBMFYSA-N 0 0 257.337 1.576 50 30 CDEARN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(F)c1 ZINC000055226605 303165543 /nfs/dbraw/zinc/16/55/43/303165543.db2.gz WPXKYMFOTMALLE-IACUBPJLSA-N 0 0 298.277 1.014 50 30 CDEARN N#CC1(NC(=O)COC(=O)Cc2ccsc2)CCCC1 ZINC000005658043 326816406 /nfs/dbraw/zinc/81/64/06/326816406.db2.gz CUPPNMJRVGCASR-UHFFFAOYSA-N 0 0 292.360 1.786 50 30 CDEARN Cc1cccc(C(=N)NOC(=O)c2ccncc2)c1 ZINC000004318667 534570702 /nfs/dbraw/zinc/57/07/02/534570702.db2.gz DWHKITNSIJVTQF-UHFFFAOYSA-N 0 0 255.277 1.867 50 30 CDEARN CS(=O)(=O)OCCOc1ccc(Br)cc1 ZINC000067802382 525229173 /nfs/dbraw/zinc/22/91/73/525229173.db2.gz UCRPOQUVOIOSKM-UHFFFAOYSA-N 0 0 295.154 1.804 50 30 CDEARN C#CCOCCC(=O)NCc1ccc(OC)cc1C ZINC000096484906 527067217 /nfs/dbraw/zinc/06/72/17/527067217.db2.gz MBCZLXWSCRXJNM-UHFFFAOYSA-N 0 0 261.321 1.660 50 30 CDEARN C=CCn1c(SCC(=O)[O-])nnc1C1CC[NH2+]CC1 ZINC000426575051 527336539 /nfs/dbraw/zinc/33/65/39/527336539.db2.gz PZEGPLYKMSHLHN-UHFFFAOYSA-N 0 0 282.369 1.108 50 30 CDEARN C=CCn1c(S[C@@H](C)C(=O)[O-])nnc1C1CC[NH2+]CC1 ZINC000426604548 527345524 /nfs/dbraw/zinc/34/55/24/527345524.db2.gz PYZPIDOFFAOUOD-VIFPVBQESA-N 0 0 296.396 1.496 50 30 CDEARN C=CCCS(=O)(=O)N[C@H]1CC(=O)c2ccccc21 ZINC000096502990 527418490 /nfs/dbraw/zinc/41/84/90/527418490.db2.gz DSGKUSWIQNQXJY-LBPRGKRZSA-N 0 0 265.334 1.810 50 30 CDEARN CC(C)CN1CCN(c2cccc(C#N)c2C#N)CC1=O ZINC000241961399 535105732 /nfs/dbraw/zinc/10/57/32/535105732.db2.gz USEIDLATXRWVMN-UHFFFAOYSA-N 0 0 282.347 1.735 50 30 CDEARN CCC(CC)(CO)CN(C)C(=O)c1ccc(C#N)nc1 ZINC000952980492 614527473 /nfs/dbraw/zinc/52/74/73/614527473.db2.gz PWKSPLPYRJXUMT-UHFFFAOYSA-N 0 0 275.352 1.824 50 30 CDEARN N#Cc1c(N)c(NS(=O)(=O)N2CCCCC2)ccc1F ZINC000888096423 617758247 /nfs/dbraw/zinc/75/82/47/617758247.db2.gz GBQCNRHSXIGFBG-UHFFFAOYSA-N 0 0 298.343 1.422 50 30 CDEARN C=CC/N=C\c1c(=O)n2ccccc2nc1NCC=C ZINC000102825636 726930954 /nfs/dbraw/zinc/93/09/54/726930954.db2.gz SSNJAPCBPYMTFT-WJDWOHSUSA-N 0 0 268.320 1.897 50 30 CDEARN N#Cc1ccsc1NC(=O)N[C@H]1CCc2ncnn2C1 ZINC000857761663 727375259 /nfs/dbraw/zinc/37/52/59/727375259.db2.gz ADMQVLJBTUZSLV-VIFPVBQESA-N 0 0 288.336 1.348 50 30 CDEARN C=C(C)CNC(=S)NN=Cc1ccc([N+](=O)[O-])o1 ZINC000254644295 894650026 /nfs/dbraw/zinc/65/00/26/894650026.db2.gz ILZAIZMEKKEYCU-UHFFFAOYSA-N 0 0 268.298 1.562 50 30 CDEARN CC(C)CCNc1ncnc(N2CCOCC2)c1C#N ZINC000675018343 899870520 /nfs/dbraw/zinc/87/05/20/899870520.db2.gz QGWFWHBRJLWVHB-UHFFFAOYSA-N 0 0 275.356 1.643 50 30 CDEARN C[C@@H](Cn1cccn1)C(=O)NCc1ccc(C#N)cc1 ZINC000952870185 910420808 /nfs/dbraw/zinc/42/08/08/910420808.db2.gz WPINISNYMRMGKF-LBPRGKRZSA-N 0 0 268.320 1.707 50 30 CDEARN C#CCCC1(CCC(=O)N2C[C@H]3COC[C@@]3(C)C2)N=N1 ZINC000952882450 910449021 /nfs/dbraw/zinc/44/90/21/910449021.db2.gz UKTQEELAAFZZRU-GXTWGEPZSA-N 0 0 275.352 1.837 50 30 CDEARN C=C(C)CN1CCN(C(=O)CCN2CCCCC2=O)CC1 ZINC000952961508 910471360 /nfs/dbraw/zinc/47/13/60/910471360.db2.gz WAEJBMKUXNTBAI-UHFFFAOYSA-N 0 0 293.411 1.109 50 30 CDEARN C=C[C@H]1CCN(C(=O)c2n[nH]c(=O)c3ccccc32)C1 ZINC001506404139 975150271 /nfs/dbraw/zinc/15/02/71/975150271.db2.gz BGKXQJCOGPEPGY-JTQLQIEISA-N 0 0 269.304 1.984 50 30 CDEARN N#Cc1ccc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cc1 ZINC000001423553 230366760 /nfs/dbraw/zinc/36/67/60/230366760.db2.gz BNWBVEIVLXWPOM-UHFFFAOYSA-N 0 0 271.236 1.302 50 30 CDEARN COC[C@H](C)C(=O)N1CC(Oc2ccc(C#N)cc2)C1 ZINC000097378113 342003208 /nfs/dbraw/zinc/00/32/08/342003208.db2.gz NPBWGFRHJFRCNA-NSHDSACASA-N 0 0 274.320 1.430 50 30 CDEARN COc1ccccc1CS(=O)(=O)CCCC#N ZINC000125166818 187172784 /nfs/dbraw/zinc/17/27/84/187172784.db2.gz DVAXYWIDBBFHFU-UHFFFAOYSA-N 0 0 253.323 1.914 50 30 CDEARN CS(=O)(=O)c1ccccc1[S@@](=O)CCCC#N ZINC000097097928 342189845 /nfs/dbraw/zinc/18/98/45/342189845.db2.gz NPGDVPJYIYWOQD-MRXNPFEDSA-N 0 0 271.363 1.501 50 30 CDEARN CC[C@@H](C#N)NC(=O)CNC(=O)c1ccc(F)cc1F ZINC000125616158 187193419 /nfs/dbraw/zinc/19/34/19/187193419.db2.gz XVNOAQHUJDMOGZ-VIFPVBQESA-N 0 0 281.262 1.113 50 30 CDEARN CC1(C#N)CCN(CC(=O)Nc2cnccn2)CC1 ZINC000595423457 343055884 /nfs/dbraw/zinc/05/58/84/343055884.db2.gz BKHUEXTXNJQUNF-UHFFFAOYSA-N 0 0 259.313 1.041 50 30 CDEARN CN(CCCc1[nH]nc(N)c1C#N)c1cccc(F)n1 ZINC000096453248 529897010 /nfs/dbraw/zinc/89/70/10/529897010.db2.gz CASNCDLMTDEGRF-UHFFFAOYSA-N 0 0 274.303 1.467 50 30 CDEARN CN(Cc1cccc(C#N)c1)C(=O)c1ccc(C(N)=O)cc1 ZINC000025102201 362292217 /nfs/dbraw/zinc/29/22/17/362292217.db2.gz WBSHVPTUJCNZAY-UHFFFAOYSA-N 0 0 293.326 1.929 50 30 CDEARN C=CCn1c(CC2N=NC(=S)N2CC=C)n[nH]c1=S ZINC000000985324 345255047 /nfs/dbraw/zinc/25/50/47/345255047.db2.gz ZBTYQZDZPQLLGZ-UHFFFAOYSA-N 0 0 294.409 1.784 50 30 CDEARN COc1cccc(C(=O)NC[C@H](C)C#N)c1[N+](=O)[O-] ZINC000192551167 362657578 /nfs/dbraw/zinc/65/75/78/362657578.db2.gz SRYAOKRAXOUJIQ-MRVPVSSYSA-N 0 0 263.253 1.493 50 30 CDEARN COCc1nn2c(nnc(C#N)c2N)c1-c1ccc(F)cc1 ZINC000102748374 185788960 /nfs/dbraw/zinc/78/89/60/185788960.db2.gz ZDHCKDOWMHOUPE-UHFFFAOYSA-N 0 0 298.281 1.361 50 30 CDEARN Cc1n[nH]c(C)c1CCCN(C)C(=O)c1cc(C#N)c[nH]1 ZINC000584884708 349342427 /nfs/dbraw/zinc/34/24/27/349342427.db2.gz OGGTZEUUQYRAHF-UHFFFAOYSA-N 0 0 285.351 1.931 50 30 CDEARN C[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@@]1(O)C1CC1 ZINC000091893837 180282204 /nfs/dbraw/zinc/28/22/04/180282204.db2.gz RTIBCSSHEYNOQZ-BMIGLBTASA-N 0 0 271.320 1.186 50 30 CDEARN N#CCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004774843 356043608 /nfs/dbraw/zinc/04/36/08/356043608.db2.gz FHXGJLIAHYJTNB-UHFFFAOYSA-N 0 0 289.700 1.440 50 30 CDEARN N#C[C@@H](C(=O)N1CCOCC1)c1ccc(C(F)(F)F)cn1 ZINC000012505653 356302526 /nfs/dbraw/zinc/30/25/26/356302526.db2.gz MMRRGSLFISDXOY-SNVBAGLBSA-N 0 0 299.252 1.566 50 30 CDEARN N#Cc1ccccc1NC(=O)C(=O)NCc1ccco1 ZINC000004583642 356432526 /nfs/dbraw/zinc/43/25/26/356432526.db2.gz IBYGYVCBMCMYFS-UHFFFAOYSA-N 0 0 269.260 1.406 50 30 CDEARN N#CCN[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000018106967 356467799 /nfs/dbraw/zinc/46/77/99/356467799.db2.gz PZWPHUAMPVQNRS-JTQLQIEISA-N 0 0 263.684 1.085 50 30 CDEARN CN1CCCc2cc([C@@H](C#N)N3CCOCC3)ccc21 ZINC000034936174 356824487 /nfs/dbraw/zinc/82/44/87/356824487.db2.gz WVMQBIGLXPTDQM-MRXNPFEDSA-N 0 0 271.364 1.966 50 30 CDEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCn1cncn1 ZINC000067974274 356966312 /nfs/dbraw/zinc/96/63/12/356966312.db2.gz VGVQSZKJLLAWRG-CHWSQXEVSA-N 0 0 260.341 1.790 50 30 CDEARN CNC(=O)c1cccc(NCc2ccc(C#N)s2)n1 ZINC000097102156 357972217 /nfs/dbraw/zinc/97/22/17/357972217.db2.gz BALJSFBYNXUGGH-UHFFFAOYSA-N 0 0 272.333 1.986 50 30 CDEARN C=CCN(CC=C)S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000097118951 357990258 /nfs/dbraw/zinc/99/02/58/357990258.db2.gz JPLDRLOPYLDQHU-STQMWFEESA-N 0 0 272.414 1.883 50 30 CDEARN C=CCN(CC=C)S(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000097118950 357990267 /nfs/dbraw/zinc/99/02/67/357990267.db2.gz JPLDRLOPYLDQHU-BETUJISGSA-N 0 0 272.414 1.883 50 30 CDEARN N#Cc1csc(CN2CCCC3(C2)OCCO3)c1 ZINC000097139145 357991618 /nfs/dbraw/zinc/99/16/18/357991618.db2.gz JLWPATOVTDBPGA-UHFFFAOYSA-N 0 0 264.350 1.959 50 30 CDEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1nc[nH]n1 ZINC000023141608 358083539 /nfs/dbraw/zinc/08/35/39/358083539.db2.gz JXEYJNHUMAJAEC-UHFFFAOYSA-N 0 0 287.279 1.093 50 30 CDEARN Cc1nc2ccc(Br)cc2c(C(=O)NO)[n+]1[O-] ZINC000085389739 358263253 /nfs/dbraw/zinc/26/32/53/358263253.db2.gz GFJIMGRMRZXSSB-UHFFFAOYSA-N 0 0 298.096 1.058 50 30 CDEARN CS(=O)(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000014121847 358887505 /nfs/dbraw/zinc/88/75/05/358887505.db2.gz OACZJEVXGIELNH-UHFFFAOYSA-N 0 0 293.392 1.072 50 30 CDEARN CC(C)N1C[C@H](C(=O)Nc2ccc(C#N)cc2)CC1=O ZINC000000808235 359065794 /nfs/dbraw/zinc/06/57/94/359065794.db2.gz LSHNCVCCBBHLMR-GFCCVEGCSA-N 0 0 271.320 1.754 50 30 CDEARN COC(=O)C[C@@H]1CN([C@H](C#N)c2ccccc2)CCO1 ZINC000408524494 359933005 /nfs/dbraw/zinc/93/30/05/359933005.db2.gz VCDJAEWRCTUPIT-ZIAGYGMSSA-N 0 0 274.320 1.515 50 30 CDEARN 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C[C@@H]1CN(C(=O)COc2ccccc2C#N)C[C@@H](C)O1 ZINC000003280709 169875146 /nfs/dbraw/zinc/87/51/46/169875146.db2.gz QFGHXDNTULSOAG-VXGBXAGGSA-N 0 0 274.320 1.573 50 30 CDEARN COCC(=O)C(N=Nc1cccc(Cl)c1)C(=O)OC ZINC000004710089 170003162 /nfs/dbraw/zinc/00/31/62/170003162.db2.gz MWXWCZCAFLCOLE-RVDMUPIBSA-N 0 0 284.699 1.496 50 30 CDEARN O=c1nccc(NN=Cc2ccnc3ccccc23)[nH]1 ZINC000004980268 170048744 /nfs/dbraw/zinc/04/87/44/170048744.db2.gz VNTIDBLPHBPSJI-RQZCQDPDSA-N 0 0 265.276 1.764 50 30 CDEARN C[C@H]1S/C(=N/N=C/c2ccc(N(C)C)cc2)NC1=O ZINC000005127421 170068765 /nfs/dbraw/zinc/06/87/65/170068765.db2.gz ZILZXTYMULSQQD-MBBDXHFBSA-N 0 0 276.365 1.694 50 30 CDEARN C[C@H](Sc1nnnn1C)C(=O)Nc1cccc(C#N)c1 ZINC000005742578 170135770 /nfs/dbraw/zinc/13/57/70/170135770.db2.gz WPYZKNYSMQRTQW-QMMMGPOBSA-N 0 0 288.336 1.201 50 30 CDEARN C=C(C)[C@@H](Cc1ccccc1)S(=O)(=O)C[C@@H](C)O ZINC000005920566 170155598 /nfs/dbraw/zinc/15/55/98/170155598.db2.gz QARGIYHSVHSBSV-TZMCWYRMSA-N 0 0 268.378 1.969 50 30 CDEARN 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C[C@@H](C#N)OC(=O)c1ccccc1SCC(=O)N(C)C ZINC000007938944 170308669 /nfs/dbraw/zinc/30/86/69/170308669.db2.gz ZTHXPDDIHKWKLN-JTQLQIEISA-N 0 0 292.360 1.936 50 30 CDEARN C=CCNc1nnc(SCC(=O)NC(=O)OC)s1 ZINC000009602314 170382494 /nfs/dbraw/zinc/38/24/94/170382494.db2.gz KHFBGDRZESFUBB-UHFFFAOYSA-N 0 0 288.354 1.111 50 30 CDEARN C=CCn1c(C)nnc1S[C@H]1CCCCNC1=O ZINC000009756229 170385208 /nfs/dbraw/zinc/38/52/08/170385208.db2.gz VPQNISYRBGPRIF-JTQLQIEISA-N 0 0 266.370 1.533 50 30 CDEARN C=CCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000012001850 170466434 /nfs/dbraw/zinc/46/64/34/170466434.db2.gz LGFDODCMVNQTIN-UHFFFAOYSA-N 0 0 280.349 1.278 50 30 CDEARN CC(C)CNS(=O)(=O)Cc1ccccc1C#N ZINC000021819661 171334092 /nfs/dbraw/zinc/33/40/92/171334092.db2.gz KHQRGCBEOUXNHG-UHFFFAOYSA-N 0 0 252.339 1.634 50 30 CDEARN C#Cc1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000032894982 171758018 /nfs/dbraw/zinc/75/80/18/171758018.db2.gz IOIIJOYQFCKQMF-LLVKDONJSA-N 0 0 263.318 1.041 50 30 CDEARN C=CCSCC(=O)Nn1c(C)cc(C)cc1=O 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328343219 /nfs/dbraw/zinc/34/32/19/328343219.db2.gz TYGXXADAKJWCAJ-UHFFFAOYSA-N 0 0 259.696 1.889 50 30 CDEARN CC(C)[C@H](NC(=O)c1cc(C#N)c[nH]1)c1nccn1C ZINC000534654282 328338771 /nfs/dbraw/zinc/33/87/71/328338771.db2.gz NXVRBEGKBMMVNP-LBPRGKRZSA-N 0 0 271.324 1.747 50 30 CDEARN CCc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1 ZINC000004369354 326811357 /nfs/dbraw/zinc/81/13/57/326811357.db2.gz FNMXGAGTKXODMI-GXDHUFHOSA-N 0 0 285.351 1.716 50 30 CDEARN CC1(C)O[C@@H](C=O)[C@H](COCc2ccccc2)O1 ZINC000043763065 328754475 /nfs/dbraw/zinc/75/44/75/328754475.db2.gz BCWIHZPGMUVRNG-STQMWFEESA-N 0 0 250.294 1.922 50 30 CDEARN C#CCOc1ccc(F)cc1NC(=O)NC[C@@H](O)C(C)C ZINC000096435305 329526152 /nfs/dbraw/zinc/52/61/52/329526152.db2.gz NDRUWMUQSRHOTK-CYBMUJFWSA-N 0 0 294.326 1.976 50 30 CDEARN Cc1ncnc(N2CCN(c3cccc(C#N)n3)CC2)c1C ZINC000670451075 483017405 /nfs/dbraw/zinc/01/74/05/483017405.db2.gz XWONTBJXFNBKHM-UHFFFAOYSA-N 0 0 294.362 1.687 50 30 CDEARN C=CCOC1CCN(C(=O)CN(C)c2cnccn2)CC1 ZINC000083857456 483210127 /nfs/dbraw/zinc/21/01/27/483210127.db2.gz ZGAWODXKFWZERL-UHFFFAOYSA-N 0 0 290.367 1.106 50 30 CDEARN N#Cc1ccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1 ZINC000084383824 483276174 /nfs/dbraw/zinc/27/61/74/483276174.db2.gz UFONSZRYJMURHT-JKSUJKDBSA-N 0 0 299.374 1.229 50 30 CDEARN N#Cc1ccsc1C(=O)N[C@@H]1CCCCC[C@@H]1C(N)=O ZINC000084618134 483299371 /nfs/dbraw/zinc/29/93/71/483299371.db2.gz HMQLMNXLYZYZGJ-WDEREUQCSA-N 0 0 291.376 1.784 50 30 CDEARN C=CCN1CCN(c2nc(C)nc3oc(C)nc32)CC1 ZINC000067851977 518867141 /nfs/dbraw/zinc/86/71/41/518867141.db2.gz HFKKCTFTCYKLAS-UHFFFAOYSA-N 0 0 273.340 1.543 50 30 CDEARN C#CC(CC)(CC)NC(=O)CSc1nnnn1C1CC1 ZINC000012993448 526662725 /nfs/dbraw/zinc/66/27/25/526662725.db2.gz PTULOWTWJMUXBY-UHFFFAOYSA-N 0 0 293.396 1.408 50 30 CDEARN C#CCOc1ccc(C(=O)NCCn2cccc2)cc1 ZINC000096449895 527097842 /nfs/dbraw/zinc/09/78/42/527097842.db2.gz HQCLHOSUCLQFAP-UHFFFAOYSA-N 0 0 268.316 1.930 50 30 CDEARN CCCCCCCNC(=O)CCC(=O)NCCOC ZINC000098045230 528134341 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/nfs/dbraw/zinc/08/63/94/539086394.db2.gz LDMBYTYJSSJRSW-UHFFFAOYSA-N 0 0 259.147 1.202 50 30 CDEARN C[C@@H](Nc1ncnc2c1cnn2CCC#N)[C@@H]1CCCO1 ZINC000065520532 361911015 /nfs/dbraw/zinc/91/10/15/361911015.db2.gz UVANVIVZYUZFOX-PWSUYJOCSA-N 0 0 286.339 1.719 50 30 CDEARN OC[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000138112824 361970514 /nfs/dbraw/zinc/97/05/14/361970514.db2.gz DSXUTQAJEICFEW-REOHCLBHSA-N 0 0 280.086 1.808 50 30 CDEARN C=CCS(=O)(=O)c1nnc(N2CCCC2)s1 ZINC000585136587 342216059 /nfs/dbraw/zinc/21/60/59/342216059.db2.gz LVVXKOKWLYYIPG-UHFFFAOYSA-N 0 0 259.356 1.098 50 30 CDEARN C#CCNC(=O)[C@H]1CC(c2ccc(Cl)s2)=NO1 ZINC000049084254 539159184 /nfs/dbraw/zinc/15/91/84/539159184.db2.gz FXDBKZWELYCMNO-MRVPVSSYSA-N 0 0 268.725 1.644 50 30 CDEARN C=C(C)COCCNC(=O)NCc1ccnc(C)n1 ZINC000084290747 362262490 /nfs/dbraw/zinc/26/24/90/362262490.db2.gz UZVBSFVMMKHYLF-UHFFFAOYSA-N 0 0 264.329 1.177 50 30 CDEARN CCOC(=O)[C@]1(C#N)[C@H](c2ccco2)C1(C#N)C#N ZINC000000393175 346185000 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356422028 /nfs/dbraw/zinc/42/20/28/356422028.db2.gz VWYYOXIADWFRDJ-UHFFFAOYSA-N 0 0 259.309 1.075 50 30 CDEARN CCOC(=O)[C@@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N ZINC000004725818 538428671 /nfs/dbraw/zinc/42/86/71/538428671.db2.gz LHLUYJVQNYEOKY-RBZYPMLTSA-N 0 0 281.308 1.190 50 30 CDEARN O=[N+]([O-])c1cccc(C=NNc2nc(O)cs2)c1 ZINC000018144445 356468439 /nfs/dbraw/zinc/46/84/39/356468439.db2.gz YNQAVHDYELGQNG-VZUCSPMQSA-N 0 0 264.266 1.148 50 30 CDEARN CCn1cc(C#N)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000010850070 356616654 /nfs/dbraw/zinc/61/66/54/356616654.db2.gz GDDWBPOPUSRWAJ-UHFFFAOYSA-N 0 0 273.267 1.089 50 30 CDEARN N#CCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1 ZINC000026182110 356689037 /nfs/dbraw/zinc/68/90/37/356689037.db2.gz SLVIFOQZTOTBCS-UHFFFAOYSA-N 0 0 297.362 1.768 50 30 CDEARN Cc1cc([C@H]2CCCN2CC(=O)NCCC#N)no1 ZINC000027887852 356714515 /nfs/dbraw/zinc/71/45/15/356714515.db2.gz XOLVARVVSUPGDL-GFCCVEGCSA-N 0 0 262.313 1.150 50 30 CDEARN N#Cc1cccnc1N1CCN(c2ncccn2)CC1 ZINC000019508942 283218891 /nfs/dbraw/zinc/21/88/91/283218891.db2.gz ONZUDNCEXVKUFL-UHFFFAOYSA-N 0 0 266.308 1.070 50 30 CDEARN N#Cc1ccc(OCCSc2nc(N)nc(N)n2)cc1 ZINC000011233549 357911362 /nfs/dbraw/zinc/91/13/62/357911362.db2.gz GEEULBOWPJVOMK-UHFFFAOYSA-N 0 0 288.336 1.079 50 30 CDEARN COC(=O)C(=CNc1ccc(OC)cc1)[N+](=O)[O-] ZINC000100273701 358824731 /nfs/dbraw/zinc/82/47/31/358824731.db2.gz FIUKSIUOZBYCJO-JXMROGBWSA-N 0 0 252.226 1.398 50 30 CDEARN CN1CCC/C1=N/S(=O)(=O)c1cccc(N)c1 ZINC000100269647 358825252 /nfs/dbraw/zinc/82/52/52/358825252.db2.gz LWHNCKLZGOMLKW-QBFSEMIESA-N 0 0 253.327 1.082 50 30 CDEARN CCCCNC(=O)CC1S/C(=N\CC)N(CC)C1=O ZINC000100622756 358832813 /nfs/dbraw/zinc/83/28/13/358832813.db2.gz MVXUPXZUORBHGL-YAWLZAOSSA-N 0 0 285.413 1.633 50 30 CDEARN CCCC/N=C1/SC(CC(N)=O)C(=O)N1CCCC ZINC000102963820 358899019 /nfs/dbraw/zinc/89/90/19/358899019.db2.gz BRASGUKKVKTIDC-NIZNLAEJSA-N 0 0 285.413 1.762 50 30 CDEARN COc1cccc(C(=O)ON=C2C=CC(=O)C=C2)c1 ZINC000000193509 359285444 /nfs/dbraw/zinc/28/54/44/359285444.db2.gz CNTHMXBPKSWQFY-UHFFFAOYSA-N 0 0 257.245 1.903 50 30 biogenic CDEARN CSc1ncc(C(=O)N2CCC[C@H](C#N)C2)cn1 ZINC000223035251 359394464 /nfs/dbraw/zinc/39/44/64/359394464.db2.gz ZSRNABQPUMQFJJ-SECBINFHSA-N 0 0 262.338 1.574 50 30 CDEARN C[C@@H]1CCN(C(=O)CC#N)C[C@H]1CNC(=O)OC(C)(C)C ZINC000408520702 359906900 /nfs/dbraw/zinc/90/69/00/359906900.db2.gz TWNQPSKSYYGDPZ-VXGBXAGGSA-N 0 0 295.383 1.909 50 30 CDEARN O=C(Cc1csc(NC(=O)Cc2ccccc2)n1)NO ZINC000004270245 360074415 /nfs/dbraw/zinc/07/44/15/360074415.db2.gz OEDUEFXBWPDJBJ-UHFFFAOYSA-N 0 0 291.332 1.372 50 30 CDEARN C[C@]1(NC(=S)N2CCCCCC2)CCS(=O)(=O)C1 ZINC000409415691 360225705 /nfs/dbraw/zinc/22/57/05/360225705.db2.gz YBNRPRSNAHNRBO-LBPRGKRZSA-P 0 0 291.462 1.872 50 30 CDEARN N#Cc1cc(N2CCC[C@H](OCCO)C2)ccc1[N+](=O)[O-] ZINC000274243735 363716642 /nfs/dbraw/zinc/71/66/42/363716642.db2.gz VDQZPMKEQGSLBO-ZDUSSCGKSA-N 0 0 291.307 1.444 50 30 CDEARN O=c1[nH]cnc2nc(NN=Cc3ccc(Cl)cc3)[nH]c21 ZINC000004946964 360574239 /nfs/dbraw/zinc/57/42/39/360574239.db2.gz GUIBBOMKKOOYSI-UHFFFAOYSA-N 0 0 288.698 1.746 50 30 CDEARN Cc1cc(=O)c(C(=O)N2CCC[C@@](C)(C#N)C2)cn1C ZINC000426438591 360670448 /nfs/dbraw/zinc/67/04/48/360670448.db2.gz JMNVUXWGQTXLLV-HNNXBMFYSA-N 0 0 273.336 1.460 50 30 CDEARN COc1cc(CNC(=O)N2CCC[C@@H](C#N)C2)ccc1O ZINC000426712002 360698647 /nfs/dbraw/zinc/69/86/47/360698647.db2.gz HOVUFTCBLIMVNE-LBPRGKRZSA-N 0 0 289.335 1.846 50 30 CDEARN COCCN1C[C@H](Cc2ccccc2C#N)CC1=O ZINC000219146222 360807436 /nfs/dbraw/zinc/80/74/36/360807436.db2.gz WPHHGUNUOINYLO-GFCCVEGCSA-N 0 0 258.321 1.596 50 30 CDEARN O=C1CSC(=S)N1/N=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000036099373 360910366 /nfs/dbraw/zinc/91/03/66/360910366.db2.gz SXMCJSLCSAKPNR-NYYWCZLTSA-N 0 0 297.317 1.495 50 30 CDEARN CC(C)(C)N1C[C@@H](CNC(=O)c2cc(C#N)c[nH]2)CC1=O ZINC000299791294 200875652 /nfs/dbraw/zinc/87/56/52/200875652.db2.gz CYAHJAVQDFDEDQ-LLVKDONJSA-N 0 0 288.351 1.263 50 30 CDEARN C=CCNC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1 ZINC000012409680 361270524 /nfs/dbraw/zinc/27/05/24/361270524.db2.gz HWJWZIDYVGEAST-UHFFFAOYSA-N 0 0 289.291 1.670 50 30 CDEARN CN(/N=C1\c2ccccc2NC1=O)c1ncccc1[N+](=O)[O-] ZINC000003909191 365380524 /nfs/dbraw/zinc/38/05/24/365380524.db2.gz JKJLADVNMBEWLQ-UHFFFAOYSA-N 0 0 297.274 1.782 50 30 CDEARN N#Cc1c(F)cccc1OCC(=O)NC[C@H]1CCCO1 ZINC000089768091 366930547 /nfs/dbraw/zinc/93/05/47/366930547.db2.gz IPBDCHPEXBJVCV-SNVBAGLBSA-N 0 0 278.283 1.371 50 30 CDEARN Cc1cn2c(n1)CC[C@H](NS(=O)(=O)CCCCC#N)C2 ZINC000090168765 367021759 /nfs/dbraw/zinc/02/17/59/367021759.db2.gz ZRBPLSQGSOATGK-LBPRGKRZSA-N 0 0 296.396 1.120 50 30 CDEARN N#C[C@@H]1CN(C(=O)C[C@@H]2COC(=O)C2)C[C@H]1c1ccccc1 ZINC000366497102 367275152 /nfs/dbraw/zinc/27/51/52/367275152.db2.gz LWUQKRMTIFDKCH-CFVMTHIKSA-N 0 0 298.342 1.705 50 30 CDEARN C=CCNC(=O)N[C@H]1OC(=O)c2c1ccc(OC)c2OC ZINC000002134007 367501674 /nfs/dbraw/zinc/50/16/74/367501674.db2.gz IYIVCABIQHUMPU-LBPRGKRZSA-N 0 0 292.291 1.358 50 30 biogenic CDEARN CNc1nc(Nc2ccccc2C#N)nc(N(C)C)n1 ZINC000000186149 373872162 /nfs/dbraw/zinc/87/21/62/373872162.db2.gz SNOYHUYKAPWYIL-UHFFFAOYSA-N 0 0 269.312 1.595 50 30 CDEARN N#Cc1cc(I)nc2c1OCCC2 ZINC000077011122 374240983 /nfs/dbraw/zinc/24/09/83/374240983.db2.gz LXOPXZLUEKMJMG-UHFFFAOYSA-N 0 0 286.072 1.883 50 30 CDEARN C=CCc1cc(CN2CCNC(=O)CC2)cc(OC)c1O ZINC000093101614 374732250 /nfs/dbraw/zinc/73/22/50/374732250.db2.gz SJURMNMOTXPLQM-UHFFFAOYSA-N 0 0 290.363 1.451 50 30 CDEARN C[C@@H](O)c1cn(C2CCN(c3ncccc3C#N)CC2)nn1 ZINC000020363987 374886567 /nfs/dbraw/zinc/88/65/67/374886567.db2.gz URTPGUPJMXPADE-LLVKDONJSA-N 0 0 298.350 1.440 50 30 CDEARN Cc1csc([C@@H](C#N)C(=O)NCc2ccco2)n1 ZINC000095443918 374944728 /nfs/dbraw/zinc/94/47/28/374944728.db2.gz UOBVNSSOYVLZOX-JTQLQIEISA-N 0 0 261.306 1.968 50 30 CDEARN N#Cc1ccc(NC(=O)NCc2cccc(=O)[nH]2)cc1 ZINC000095462239 374959687 /nfs/dbraw/zinc/95/96/87/374959687.db2.gz DQRMZXLTFJDQOU-UHFFFAOYSA-N 0 0 268.276 1.568 50 30 CDEARN N#Cc1ccc(NC(=O)COc2cccnc2[N+](=O)[O-])cc1 ZINC000002634138 375277985 /nfs/dbraw/zinc/27/79/85/375277985.db2.gz NPCJGIOTUWXGMZ-UHFFFAOYSA-N 0 0 298.258 1.879 50 30 CDEARN CCOC(=O)C(C=Nc1ccccc1C#N)C(=O)OCC ZINC000003118804 375545605 /nfs/dbraw/zinc/54/56/05/375545605.db2.gz CHXNRBQKMDGRMH-UHFFFAOYSA-N 0 0 288.303 1.980 50 30 CDEARN Cc1nn(Cc2ccc(C#N)cc2F)c(=O)c(C#N)c1C ZINC000029889614 375515909 /nfs/dbraw/zinc/51/59/09/375515909.db2.gz OZCKQASINKDMQO-UHFFFAOYSA-N 0 0 282.278 1.791 50 30 CDEARN CCC[C@@]1(c2ccccc2)NC(=O)N(CC#N)C1=O ZINC000003465131 375711678 /nfs/dbraw/zinc/71/16/78/375711678.db2.gz SMCGMDVOVHGTNL-AWEZNQCLSA-N 0 0 257.293 1.757 50 30 CDEARN CCN(Cc1ccc2c(c1)OCO2)C(=O)C=NOC ZINC000606443830 375825083 /nfs/dbraw/zinc/82/50/83/375825083.db2.gz UHXLTBUIJUZVMZ-UHFFFAOYSA-N 0 0 264.281 1.396 50 30 CDEARN CN1CC(=O)N=C1NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000004165358 377093347 /nfs/dbraw/zinc/09/33/47/377093347.db2.gz ROZPXOBPNYZFOV-UHFFFAOYSA-N 0 0 275.352 1.987 50 30 CDEARN C[C@H](C#N)NS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000089368621 377837750 /nfs/dbraw/zinc/83/77/50/377837750.db2.gz KGWJPLSPEPVNIE-ZCFIWIBFSA-N 0 0 262.693 1.669 50 30 CDEARN CNC(=S)N/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000000172108 169563335 /nfs/dbraw/zinc/56/33/35/169563335.db2.gz RHEDCUHJTRIIST-VGOFMYFVSA-N 0 0 283.353 1.140 50 30 CDEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2C)cc1OC ZINC000000291118 169598966 /nfs/dbraw/zinc/59/89/66/169598966.db2.gz LFEKOMPBANSBOZ-CYBMUJFWSA-N 0 0 291.303 1.618 50 30 CDEARN N#CC1(C(=O)N[C@H](CO)Cc2ccc(F)cc2)CCCC1 ZINC000276830202 256848618 /nfs/dbraw/zinc/84/86/18/256848618.db2.gz IBTWPLVLMFWRNF-AWEZNQCLSA-N 0 0 290.338 1.929 50 30 CDEARN C[C@H](C#N)NS(=O)(=O)c1cccc(Cl)c1F ZINC000095439266 184985577 /nfs/dbraw/zinc/98/55/77/184985577.db2.gz RUEWNSUFHOFLDQ-ZCFIWIBFSA-N 0 0 262.693 1.669 50 30 CDEARN N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000018010680 390223616 /nfs/dbraw/zinc/22/36/16/390223616.db2.gz ZHTHMEIOCZWAJK-DJBIQUGXSA-N 0 0 264.284 1.870 50 30 CDEARN COc1ccccc1NC(=O)CCn1cnc(C#N)n1 ZINC000014144560 390469342 /nfs/dbraw/zinc/46/93/42/390469342.db2.gz ZAPIITRNMLFANL-UHFFFAOYSA-N 0 0 271.280 1.187 50 30 CDEARN Cc1cc(I)cn(CC#N)c1=O ZINC000096485202 391485689 /nfs/dbraw/zinc/48/56/89/391485689.db2.gz OWTAAOKBUSIIKV-UHFFFAOYSA-N 0 0 274.061 1.285 50 30 CDEARN COc1cccc(OCCN2CCN([C@@H](C)C#N)CC2)c1 ZINC000096502020 533664799 /nfs/dbraw/zinc/66/47/99/533664799.db2.gz BYWYANUJMIAMTP-AWEZNQCLSA-N 0 0 289.379 1.604 50 30 CDEARN NC(=NOCC(=O)NCCc1ccccc1)c1ccccc1 ZINC000015281082 391677231 /nfs/dbraw/zinc/67/72/31/391677231.db2.gz IUKDPTSJSCKAIX-UHFFFAOYSA-N 0 0 297.358 1.682 50 30 CDEARN C=CCCC[C@H](C)NC(=O)N1C[C@@H](C)O[C@H](CO)C1 ZINC000190176101 130070209 /nfs/dbraw/zinc/07/02/09/130070209.db2.gz NVTLZJZDPSHRTH-XQQFMLRXSA-N 0 0 270.373 1.522 50 30 CDEARN C=C(C)CN(CC)C(=O)CSc1nnc(N)s1 ZINC000007535508 393420412 /nfs/dbraw/zinc/42/04/12/393420412.db2.gz HGDJQOKTOYLFBO-UHFFFAOYSA-N 0 0 272.399 1.637 50 30 CDEARN CC1([C@@H]2CCCN(c3ncccc3C#N)C2)OCCO1 ZINC000097086193 397956124 /nfs/dbraw/zinc/95/61/24/397956124.db2.gz SHLSABHMABOPBY-CYBMUJFWSA-N 0 0 273.336 1.933 50 30 CDEARN Cc1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000334158058 292129041 /nfs/dbraw/zinc/12/90/41/292129041.db2.gz LYAOZQIJKWKJPJ-GHMZBOCLSA-P 0 0 283.398 1.413 50 30 CDEARN C=CCNC(=O)c1ccc(N(CC=C)S(C)(=O)=O)cc1 ZINC000002146503 169776841 /nfs/dbraw/zinc/77/68/41/169776841.db2.gz ICVKYVOAHCGFGI-UHFFFAOYSA-N 0 0 294.376 1.554 50 30 CDEARN C=CCNC(=O)[C@@H](Cc1ccccc1)C(=O)OCC ZINC000002990542 169847743 /nfs/dbraw/zinc/84/77/43/169847743.db2.gz UMQWJRJUIGHWOV-CYBMUJFWSA-N 0 0 261.321 1.711 50 30 CDEARN C/C(=N/NC(N)=S)c1ccc2c(c1)OCCO2 ZINC000004899305 170038004 /nfs/dbraw/zinc/03/80/04/170038004.db2.gz OOUIOFHDBBEZBW-QPEQYQDCSA-N 0 0 251.311 1.015 50 30 CDEARN C=CCNC(=O)CN1c2ccccc2O[C@H](C)C1=O ZINC000004970620 170046922 /nfs/dbraw/zinc/04/69/22/170046922.db2.gz XHGKZJHZLURVQJ-SNVBAGLBSA-N 0 0 260.293 1.103 50 30 CDEARN 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373734957 /nfs/dbraw/zinc/73/49/57/373734957.db2.gz UZKZVFLGARIHHA-UHFFFAOYSA-N 0 0 277.287 1.553 50 30 CDEARN CCCn1c(=O)c(C#N)cn(-c2ccc(Cl)cc2)c1=O ZINC000000170796 373866762 /nfs/dbraw/zinc/86/67/62/373866762.db2.gz ZQRFNOYYXUIXFH-UHFFFAOYSA-N 0 0 289.722 1.934 50 30 CDEARN N#CCC[C@@H](C#N)Cn1cnc2c1ncnc2N1CCCC1 ZINC000092857399 374085366 /nfs/dbraw/zinc/08/53/66/374085366.db2.gz UKSJSRUERKOQJK-LBPRGKRZSA-N 0 0 295.350 1.870 50 30 CDEARN Nc1nnnn1N=Cc1ccc(C(F)(F)F)cc1 ZINC000252601763 374251394 /nfs/dbraw/zinc/25/13/94/374251394.db2.gz FCRZFINWKPQSHV-UHFFFAOYSA-N 0 0 256.191 1.156 50 30 CDEARN COCCCNC(=O)Cn1c(C)c(C#N)c2ccccc21 ZINC000002382603 374255059 /nfs/dbraw/zinc/25/50/59/374255059.db2.gz RYFILARQJWTFQZ-UHFFFAOYSA-N 0 0 285.347 1.974 50 30 CDEARN CCCOc1ccc(C=NN2CCOCC2)c(O)c1 ZINC000254364361 374426058 /nfs/dbraw/zinc/42/60/58/374426058.db2.gz MYLNSHAPIGQMOA-UHFFFAOYSA-N 0 0 264.325 1.847 50 30 CDEARN C[C@@H]1OCC[C@]12CN(C(=O)C#Cc1ccccc1)C[C@@H](C)O2 ZINC000279944289 374976552 /nfs/dbraw/zinc/97/65/52/374976552.db2.gz XIJUFIDNXMJFEA-VKJFTORMSA-N 0 0 299.370 1.833 50 30 CDEARN COC(=O)[C@@]1(C#N)C(=C(O)c2ccccc2)C1(C#N)C#N ZINC000096336117 375086606 /nfs/dbraw/zinc/08/66/06/375086606.db2.gz ITNDKBJAWXCAIC-IUODEOHRSA-N 0 0 279.255 1.216 50 30 CDEARN CN(CCCc1[nH]nc(N)c1C#N)c1ncccc1C#N ZINC000029165115 375388868 /nfs/dbraw/zinc/38/88/68/375388868.db2.gz VOUITLVOWMHHPV-UHFFFAOYSA-N 0 0 281.323 1.199 50 30 CDEARN Cn1ccc(/C=C2\CC/C(=C/c3ccn(C)n3)C2=O)n1 ZINC000002787267 375329282 /nfs/dbraw/zinc/32/92/82/375329282.db2.gz ZSHIGUKICJFMHP-DSOJMZEYSA-N 0 0 268.320 1.984 50 30 CDEARN Oc1cccc(C=NNc2ncnc3nc[nH]c32)c1 ZINC000004106432 375462350 /nfs/dbraw/zinc/46/23/50/375462350.db2.gz AGMDIAWFBOQLMY-YAXRCOADSA-N 0 0 254.253 1.505 50 30 CDEARN N#Cc1ccsc1NC(=O)CN1CCSC1=O ZINC000029476621 375412106 /nfs/dbraw/zinc/41/21/06/375412106.db2.gz MSOQTMIFIQJWHH-UHFFFAOYSA-N 0 0 267.335 1.727 50 30 CDEARN CCN1c2ccccc2C(=NNc2nc(C)cc(=O)[nH]2)C1=O ZINC000606346855 375818076 /nfs/dbraw/zinc/81/80/76/375818076.db2.gz HHOWNFNIJSPLEV-UHFFFAOYSA-N 0 0 297.318 1.673 50 30 CDEARN C[C@H]1CN(CCC(=O)Nc2sccc2C#N)CCO1 ZINC000025835373 377445886 /nfs/dbraw/zinc/44/58/86/377445886.db2.gz ODSHGEBMWNRNLP-JTQLQIEISA-N 0 0 279.365 1.669 50 30 CDEARN CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(Cl)cc1 ZINC000000077890 169528209 /nfs/dbraw/zinc/52/82/09/169528209.db2.gz SCMAYNJHIDNLTB-LLVKDONJSA-N 0 0 281.695 1.574 50 30 CDEARN CCNS(=O)(=O)[C@H]1CCN(c2ccc(F)cc2C#N)C1 ZINC000092700939 184621442 /nfs/dbraw/zinc/62/14/42/184621442.db2.gz YENVTZFIAPTVSA-LBPRGKRZSA-N 0 0 297.355 1.215 50 30 CDEARN CO[C@H](C)c1noc(CN(C)c2nccnc2C#N)n1 ZINC000096449440 533129168 /nfs/dbraw/zinc/12/91/68/533129168.db2.gz PGCFBVZTLPLNDZ-MRVPVSSYSA-N 0 0 274.284 1.075 50 30 CDEARN CCCS(=O)(=O)N(C)Cc1ccc(F)cc1C#N ZINC000096429067 256788112 /nfs/dbraw/zinc/78/81/12/256788112.db2.gz JYWRPRKMGDQFHH-UHFFFAOYSA-N 0 0 270.329 1.869 50 30 CDEARN CCN(CCC#N)S(=O)(=O)c1cnn(C(C)C)c1 ZINC000096427913 390517405 /nfs/dbraw/zinc/51/74/05/390517405.db2.gz XMUMDNJSZWQYNN-UHFFFAOYSA-N 0 0 270.358 1.388 50 30 CDEARN N#CCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 ZINC000119746759 390651409 /nfs/dbraw/zinc/65/14/09/390651409.db2.gz HKGZQTZGPOLUMK-UHFFFAOYSA-N 0 0 283.784 1.959 50 30 CDEARN C=CCNc1nn2c(nnc(C(C)(C)C)c2=O)s1 ZINC000026443604 391340841 /nfs/dbraw/zinc/34/08/41/391340841.db2.gz NFUGCMNNRXQZKB-UHFFFAOYSA-N 0 0 265.342 1.441 50 30 CDEARN CN1NC(=N)C(=NNc2ccc(Br)cc2)C1=N ZINC000003767462 391659718 /nfs/dbraw/zinc/65/97/18/391659718.db2.gz SLGBUBUKEILDTA-GBVPVGIZSA-N 0 0 295.144 1.622 50 30 CDEARN CC#CCNC(=O)N1CC[C@](C(=O)OCC)(C(C)C)C1 ZINC000193646915 130640729 /nfs/dbraw/zinc/64/07/29/130640729.db2.gz SPEGPZXFENMHBM-OAHLLOKOSA-N 0 0 280.368 1.631 50 30 CDEARN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C#N ZINC000000079473 392738626 /nfs/dbraw/zinc/73/86/26/392738626.db2.gz NZZGWGZZMPOXPY-UHFFFAOYSA-N 0 0 271.236 1.452 50 30 CDEARN Cc1nn(C)c(C)c1CNc1nnc(C)c(C)c1C#N ZINC000111355683 392815485 /nfs/dbraw/zinc/81/54/85/392815485.db2.gz VFNPRZVKOHFLSM-UHFFFAOYSA-N 0 0 270.340 1.928 50 30 CDEARN COCC#CC(=O)N1CCOC2(CCCCC2)C1 ZINC000408522021 292171774 /nfs/dbraw/zinc/17/17/74/292171774.db2.gz BSNDWJHSLSHSQP-UHFFFAOYSA-N 0 0 251.326 1.198 50 30 CDEARN C#CCOC(=O)CCCC(=O)Nc1ccc(OC)cc1 ZINC000002913566 169844458 /nfs/dbraw/zinc/84/44/58/169844458.db2.gz MPVSZDADPHEMAI-UHFFFAOYSA-N 0 0 275.304 1.980 50 30 CDEARN C[C@H](OS(=O)(=O)c1ccc(N)cc1)C(F)(F)[N+](=O)[O-] ZINC000003156386 169861609 /nfs/dbraw/zinc/86/16/09/169861609.db2.gz BPXGKTNWQXQPRN-LURJTMIESA-N 0 0 296.251 1.232 50 30 CDEARN N#Cc1ccc(C(=O)CSc2nc(N)n[nH]2)cc1 ZINC000003287801 169875626 /nfs/dbraw/zinc/87/56/26/169875626.db2.gz MQCOYCVENGZMEK-UHFFFAOYSA-N 0 0 259.294 1.234 50 30 CDEARN N#Cc1ccc(NC(=O)COCC(=O)N2CCCC2)cc1 ZINC000004699531 170000837 /nfs/dbraw/zinc/00/08/37/170000837.db2.gz VDGGHPYGYXVXTR-UHFFFAOYSA-N 0 0 287.319 1.136 50 30 CDEARN N#Cc1cn(CC(=O)c2ccccc2)nc1[N+](=O)[O-] ZINC000004821206 170023170 /nfs/dbraw/zinc/02/31/70/170023170.db2.gz PVLSRUMCCSRTDY-UHFFFAOYSA-N 0 0 256.221 1.546 50 30 CDEARN CCNC(=O)CC1S/C(=N\c2ccccc2)NC1=O ZINC000005509891 170105891 /nfs/dbraw/zinc/10/58/91/170105891.db2.gz JUUOXXJBADPNTC-SNVBAGLBSA-N 0 0 277.349 1.432 50 30 CDEARN CCN(CC)C(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F ZINC000005525147 170108126 /nfs/dbraw/zinc/10/81/26/170108126.db2.gz HXPWSZKCMOUQQX-PCYYEKQGSA-N 0 0 292.301 1.964 50 30 CDEARN COCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1F ZINC000005668949 170125821 /nfs/dbraw/zinc/12/58/21/170125821.db2.gz OHUBSJIIHZDXQL-CYBMUJFWSA-N 0 0 293.294 1.757 50 30 CDEARN N/N=C1\c2ccccc2N([C@@H]2OC(=O)c3ccccc32)C1=O ZINC000006231271 170184045 /nfs/dbraw/zinc/18/40/45/170184045.db2.gz IGHQTALLGQPLTQ-COYFKBPASA-N 0 0 293.282 1.565 50 30 CDEARN CN(C)S(=O)(=O)c1cccc(NC2=NCCS2)c1 ZINC000006910949 170254438 /nfs/dbraw/zinc/25/44/38/170254438.db2.gz YZOHVRPDMWQBHV-UHFFFAOYSA-N 0 0 285.394 1.261 50 30 CDEARN C=CCNC(=O)CSc1nc2ccccc2n1C ZINC000009467836 170377504 /nfs/dbraw/zinc/37/75/04/170377504.db2.gz YJWVSVPXPNBSQT-UHFFFAOYSA-N 0 0 261.350 1.968 50 30 CDEARN N#Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 ZINC000014229728 170626940 /nfs/dbraw/zinc/62/69/40/170626940.db2.gz SWLWDVMTTHIYCZ-UHFFFAOYSA-N 0 0 265.272 1.909 50 30 CDEARN C[C@H]1CN(CC(=O)Nc2cccc(C#N)c2)C[C@H](C)O1 ZINC000019846739 170895033 /nfs/dbraw/zinc/89/50/33/170895033.db2.gz PHTSGKODSARIJU-RYUDHWBXSA-N 0 0 273.336 1.606 50 30 CDEARN CO/N=C(/CN1CCOCC1)c1ccc(F)cc1 ZINC000020389759 171178714 /nfs/dbraw/zinc/17/87/14/171178714.db2.gz MEDWAZLUMXUIRI-SQFISAMPSA-N 0 0 252.289 1.508 50 30 CDEARN N#Cc1cccc(C(=O)N2CCC3(CC2)OCCO3)c1 ZINC000024995527 171446845 /nfs/dbraw/zinc/44/68/45/171446845.db2.gz JLMNNYUZFDAYKG-UHFFFAOYSA-N 0 0 272.304 1.537 50 30 CDEARN C=C(C)CN(CC)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000032744863 171747512 /nfs/dbraw/zinc/74/75/12/171747512.db2.gz JVDPEMOIBQUPGZ-UHFFFAOYSA-N 0 0 286.331 1.707 50 30 CDEARN C=CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000034916715 171893619 /nfs/dbraw/zinc/89/36/19/171893619.db2.gz ROGXCAKAVSFORJ-CYBMUJFWSA-N 0 0 288.347 1.346 50 30 CDEARN Brc1cccc(/C=N/n2cnnc2)c1 ZINC000000241636 275373244 /nfs/dbraw/zinc/37/32/44/275373244.db2.gz ZPDHHXCRNJMJHB-WLRTZDKTSA-N 0 0 251.087 1.923 50 30 CDEARN CCO/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004776549 276272266 /nfs/dbraw/zinc/27/22/66/276272266.db2.gz KEGXUUXSNHDFNE-UXBLZVDNSA-N 0 0 254.202 1.895 50 30 CDEARN Cc1nc(C#N)c(N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)o1 ZINC000000488588 293156282 /nfs/dbraw/zinc/15/62/82/293156282.db2.gz NVXAICLSQVLSNV-NWDGAFQWSA-N 0 0 296.330 1.640 50 30 biogenic CDEARN C[C@@H]1C[C@@H](NN(C)C)C(C#N)(C#N)[C@H](C)C1(C#N)C#N ZINC000019166903 297284625 /nfs/dbraw/zinc/28/46/25/297284625.db2.gz HNRKSQOOEKHDGT-IJLUTSLNSA-N 0 0 270.340 1.164 50 30 CDEARN O=C1CCCC2=Nc3nnnn3[C@@H](c3ccsc3)C12 ZINC000018195980 304624449 /nfs/dbraw/zinc/62/44/49/304624449.db2.gz CHASHAOUHFYNKG-NSHDSACASA-N 0 0 273.321 1.757 50 30 CDEARN N#Cc1ccccc1S(=O)(=O)N=c1cc[nH]cc1 ZINC000019437111 303207964 /nfs/dbraw/zinc/20/79/64/303207964.db2.gz LTWKECKUAPHOKP-UHFFFAOYSA-N 0 0 259.290 1.176 50 30 CDEARN Cc1nn(C)c(C)c1CN(C)c1nccnc1C#N ZINC000670443356 482988517 /nfs/dbraw/zinc/98/85/17/482988517.db2.gz NAGUYQVTBLBQBI-UHFFFAOYSA-N 0 0 256.313 1.335 50 30 CDEARN C#CCNC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1 ZINC000049057254 518285020 /nfs/dbraw/zinc/28/50/20/518285020.db2.gz JAXNQXQIDHJNHZ-NSHDSACASA-N 0 0 250.342 1.021 50 30 CDEARN C=CCNC(=O)[C@H](C)n1nnc(-c2cccc(F)c2)n1 ZINC000015394493 518926295 /nfs/dbraw/zinc/92/62/95/518926295.db2.gz GYFNUUQMJPJOAF-VIFPVBQESA-N 0 0 275.287 1.342 50 30 CDEARN CC[C@](O)(C(=O)N[C@@H](C)C#N)c1cccc(Cl)c1 ZINC000241965706 523531066 /nfs/dbraw/zinc/53/10/66/523531066.db2.gz UVBDDFVQEVRQTJ-TVQRCGJNSA-N 0 0 266.728 1.966 50 30 CDEARN Cc1cccc(OCC(=O)ONC(=N)c2cccnc2)c1 ZINC000004191879 534750372 /nfs/dbraw/zinc/75/03/72/534750372.db2.gz PFDVQMMBMJQADJ-UHFFFAOYSA-N 0 0 285.303 1.633 50 30 CDEARN CC#CC(=O)NC[C@](C)(C(=O)OC)c1ccccc1F ZINC000408515915 526287763 /nfs/dbraw/zinc/28/77/63/526287763.db2.gz POMURRNAKFBGPE-HNNXBMFYSA-N 0 0 277.295 1.396 50 30 CDEARN C=C[C@@H]1OCC[C@H]1C(=O)Nc1nc2c(s1)COCC2 ZINC000333254914 527490496 /nfs/dbraw/zinc/49/04/96/527490496.db2.gz ZEEOAKYIDVCPPU-SCZZXKLOSA-N 0 0 280.349 1.745 50 30 CDEARN CO[C@H]1CN(c2ncccc2C#N)C[C@H]1Cc1cc(C)no1 ZINC001704299394 1177680204 /nfs/dbraw/zinc/68/02/04/1177680204.db2.gz PFLSEQPHKODXHM-HIFRSBDPSA-N 0 0 298.346 1.944 50 30 CDEARN CCCCNC(=S)NN=Cc1cccc(O)c1O ZINC000254740115 774363953 /nfs/dbraw/zinc/36/39/53/774363953.db2.gz JSCAEEODKVPGLU-UHFFFAOYSA-N 0 0 267.354 1.696 50 30 CDEARN C#CCCC1(CCC(=O)NCc2noc(C)n2)N=N1 ZINC000952879837 910438141 /nfs/dbraw/zinc/43/81/41/910438141.db2.gz BTUHINISWUVQFZ-UHFFFAOYSA-N 0 0 261.285 1.350 50 30 CDEARN C#CCCC1(CCC(=O)NCc2cc3n(n2)CCC3)N=N1 ZINC000952879324 910438158 /nfs/dbraw/zinc/43/81/58/910438158.db2.gz DAOUATUAPKVJHR-UHFFFAOYSA-N 0 0 285.351 1.801 50 30 CDEARN C#CCCC1(CCC(=O)N2CCC[C@@H](CC(N)=O)C2)N=N1 ZINC000952883667 910454918 /nfs/dbraw/zinc/45/49/18/910454918.db2.gz WKTDOOFPNAAPTK-LBPRGKRZSA-N 0 0 290.367 1.456 50 30 CDEARN C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](O)C2 ZINC000820505793 925528555 /nfs/dbraw/zinc/52/85/55/925528555.db2.gz GSUSBJYQEGWHJA-LLVKDONJSA-N 0 0 275.352 1.155 50 30 CDEARN C=C(C)C[C@H](C)C(=O)NCC[S@](=O)C(F)(F)F ZINC000585127911 931011404 /nfs/dbraw/zinc/01/14/04/931011404.db2.gz MGKJHQIFOJNVFC-QPFGOUBPSA-N 0 0 271.304 1.973 50 30 CDEARN CC(C)(CNC(=O)CNc1ccc(C#N)cc1)n1ccnc1 ZINC000585128345 931013155 /nfs/dbraw/zinc/01/31/55/931013155.db2.gz YYDFGVBESLQVGS-UHFFFAOYSA-N 0 0 297.362 1.718 50 30 CDEARN Cn1c(=O)c2ccccc2n1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000585133840 931022226 /nfs/dbraw/zinc/02/22/26/931022226.db2.gz XEXWCLDGTWCSDC-MRXNPFEDSA-N 0 0 298.346 1.148 50 30 CDEARN C=CCNC(=O)CN1C(=O)CCc2cccc(F)c21 ZINC000409418159 941339923 /nfs/dbraw/zinc/33/99/23/941339923.db2.gz UVJKRNQQWLPLHZ-UHFFFAOYSA-N 0 0 262.284 1.407 50 30 CDEARN C=C(C)CN1CCN(CC[C@H]2CCS(=O)(=O)C2)CC1 ZINC001506419091 975157104 /nfs/dbraw/zinc/15/71/04/975157104.db2.gz XGZPYCLWTVFPMK-AWEZNQCLSA-N 0 0 286.441 1.005 50 30 CDEARN Cc1cccc2c1ncc(C#N)c2NCC(=O)N(C)C ZINC000096453223 230376630 /nfs/dbraw/zinc/37/66/30/230376630.db2.gz MXXRPNOGLFOAMJ-UHFFFAOYSA-N 0 0 268.320 1.915 50 30 CDEARN N#CCC[C@H](C#N)CN1CCN(Cc2ccncc2)CC1 ZINC000096489108 230382200 /nfs/dbraw/zinc/38/22/00/230382200.db2.gz VOSMEZUKOTVRHI-MRXNPFEDSA-N 0 0 283.379 1.643 50 30 CDEARN CN(C)/C=N/n1c(-c2ccccn2)nnc1-c1ccccn1 ZINC000004073281 230368520 /nfs/dbraw/zinc/36/85/20/230368520.db2.gz DSHGYPZMUJPLBX-WOJGMQOQSA-N 0 0 293.334 1.755 50 30 CDEARN CCOC(=O)/C=C1/CN(C(=O)OC(C)(C)C)CCC1=O ZINC000095705120 185018352 /nfs/dbraw/zinc/01/83/52/185018352.db2.gz OBTPHGMAUQDRTM-NTMALXAHSA-N 0 0 283.324 1.686 50 30 CDEARN C=C(C)CNC(=O)[C@H]1CC(c2cccc(OC)c2)=NO1 ZINC000194619102 342598845 /nfs/dbraw/zinc/59/88/45/342598845.db2.gz WSDLHQDLOMZJCM-CQSZACIVSA-N 0 0 274.320 1.881 50 30 CDEARN N#CC[C@@]1(O)CCN(C(=O)Cc2ccc(F)c(F)c2)C1 ZINC000585089871 362017482 /nfs/dbraw/zinc/01/74/82/362017482.db2.gz TUWFZSZIWCKMNM-CQSZACIVSA-N 0 0 280.274 1.384 50 30 CDEARN Cn1c(NC(=O)CNc2ccc(C#N)cc2)nnc1C1CC1 ZINC000585113401 362032832 /nfs/dbraw/zinc/03/28/32/362032832.db2.gz ZICRDGGTKUYKTQ-UHFFFAOYSA-N 0 0 296.334 1.615 50 30 CDEARN C[C@H](CC#N)N[C@@H]1CCCN(CC(C)(C)C)C1=O ZINC000585115969 362043713 /nfs/dbraw/zinc/04/37/13/362043713.db2.gz BVGLGNZOQQXDHU-VXGBXAGGSA-N 0 0 251.374 1.915 50 30 CDEARN N#Cc1ccc(NCC(=O)NCC(F)(F)F)cc1 ZINC000036397145 362065258 /nfs/dbraw/zinc/06/52/58/362065258.db2.gz ILCDYCPZQSNMSQ-UHFFFAOYSA-N 0 0 257.215 1.649 50 30 CDEARN CCOc1ncc(C(=O)NC2(C#N)CC2)cc1Cl ZINC000084802869 482507441 /nfs/dbraw/zinc/50/74/41/482507441.db2.gz UNUFBYIQOIFTFL-UHFFFAOYSA-N 0 0 265.700 1.920 50 30 CDEARN CC(=O)N1CCC(NC(=O)c2ccc(C#N)cc2)CC1 ZINC000015091349 362439695 /nfs/dbraw/zinc/43/96/95/362439695.db2.gz BMIDTMBUXAUJIY-UHFFFAOYSA-N 0 0 271.320 1.299 50 30 CDEARN CC(C)COC(=O)N1CCCN([C@H](C)C#N)CC1 ZINC000097085888 185527056 /nfs/dbraw/zinc/52/70/56/185527056.db2.gz QHUXLXWUCGMFLR-GFCCVEGCSA-N 0 0 253.346 1.699 50 30 CDEARN N#Cc1ccc(N2CCC[C@H]2C(=O)NC2CC2)nc1 ZINC000025570534 362785618 /nfs/dbraw/zinc/78/56/18/362785618.db2.gz YPMHZNYWZPOZLR-LBPRGKRZSA-N 0 0 256.309 1.201 50 30 CDEARN C=C[C@@]12CC[C@@H](C[C@H]1C(=O)OC)[C@@H](OS(C)(=O)=O)C2 ZINC000101082534 348749833 /nfs/dbraw/zinc/74/98/33/348749833.db2.gz UTWSMYNQJAOHDG-ZPFDUUQYSA-N 0 0 288.365 1.497 50 30 CDEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)C1CCC1 ZINC000090730878 180033520 /nfs/dbraw/zinc/03/35/20/180033520.db2.gz CDICKCNWYOKTLI-UHFFFAOYSA-N 0 0 287.315 1.714 50 30 CDEARN C=CC[C@]1(CO)CCCN(C(=O)c2ccncc2)C1 ZINC000091535602 180182313 /nfs/dbraw/zinc/18/23/13/180182313.db2.gz RWXKYLJSKRHALK-HNNXBMFYSA-N 0 0 260.337 1.872 50 30 CDEARN CC(C)[C@@H](Cn1nccn1)NC(=O)c1cccc(C#N)c1 ZINC000238896690 362960908 /nfs/dbraw/zinc/96/09/08/362960908.db2.gz RCKWTKRVBGLKME-CQSZACIVSA-N 0 0 283.335 1.604 50 30 CDEARN N#Cc1ccc(C(=O)N2Cc3cncnc3C2)cc1 ZINC000096025437 283128747 /nfs/dbraw/zinc/12/87/47/283128747.db2.gz SUQCVRPEIOQJHS-UHFFFAOYSA-N 0 0 250.261 1.504 50 30 CDEARN COc1cc([C@H](C#N)OC(C)=O)ccc1OC(C)=O ZINC000000410289 355910159 /nfs/dbraw/zinc/91/01/59/355910159.db2.gz OFTPZWDWEKLJDP-ZDUSSCGKSA-N 0 0 263.249 1.748 50 30 CDEARN COc1ccc(S(=O)(=O)ON=C2C=CC(=O)C=C2)cc1 ZINC000003095587 355993401 /nfs/dbraw/zinc/99/34/01/355993401.db2.gz YRJBOECKYZWCJM-UHFFFAOYSA-N 0 0 293.300 1.452 50 30 CDEARN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21 ZINC000003881676 356012035 /nfs/dbraw/zinc/01/20/35/356012035.db2.gz NGPDZEACIWDCKX-WUDKWMPASA-N 0 0 264.321 1.470 50 30 biogenic,in-vitro CDEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(Br)o1 ZINC000003947324 356014024 /nfs/dbraw/zinc/01/40/24/356014024.db2.gz ZJKHQNCXNCOXHJ-NYYWCZLTSA-N 0 0 298.100 1.275 50 30 CDEARN C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 ZINC000003915645 356014341 /nfs/dbraw/zinc/01/43/41/356014341.db2.gz WHXMKTBCFHIYNQ-SECBINFHSA-N 0 0 280.291 1.362 50 30 world CDEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(OC(C)C)cc1 ZINC000004368053 356324034 /nfs/dbraw/zinc/32/40/34/356324034.db2.gz YULGCVGZCPGMKY-OVCLIPMQSA-N 0 0 287.323 1.707 50 30 CDEARN C=CCNC(=O)[C@H](C)Nc1ccc(NC(=O)COC)cc1 ZINC000032771678 356365537 /nfs/dbraw/zinc/36/55/37/356365537.db2.gz PTVOSRVJLHWFKE-NSHDSACASA-N 0 0 291.351 1.374 50 30 CDEARN COC(=O)C(C)(C)NC(=O)CCc1ccc(C#N)cc1 ZINC000032816756 356379922 /nfs/dbraw/zinc/37/99/22/356379922.db2.gz VKXPXGOADCKNDW-UHFFFAOYSA-N 0 0 274.320 1.559 50 30 CDEARN C=C(C)Cn1c([C@H]2CCCO2)nnc1N(C)CCOC ZINC000296008151 199750284 /nfs/dbraw/zinc/75/02/84/199750284.db2.gz ODCXKDYFCIFGNK-GFCCVEGCSA-N 0 0 280.372 1.788 50 30 CDEARN N#C[C@H]1COCCN1C(=O)c1ccc(Cl)cn1 ZINC000096449694 357475948 /nfs/dbraw/zinc/47/59/48/357475948.db2.gz TZDSOUZANXEBFY-VIFPVBQESA-N 0 0 251.673 1.100 50 30 CDEARN C[C@H](Cn1cncn1)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097104583 357968219 /nfs/dbraw/zinc/96/82/19/357968219.db2.gz ODTCRJXYFUKTHP-SECBINFHSA-N 0 0 272.268 1.559 50 30 CDEARN CN(Cc1ccc(C#N)cc1)C(=O)Nc1nccn(C)c1=O ZINC000097113825 357982869 /nfs/dbraw/zinc/98/28/69/357982869.db2.gz ZFUWVTGCOMJYMX-UHFFFAOYSA-N 0 0 297.318 1.316 50 30 CDEARN C[C@H](C#N)N1CCC([C@](C)(O)C(F)(F)F)CC1 ZINC000097161836 358003909 /nfs/dbraw/zinc/00/39/09/358003909.db2.gz BJFSFAQYLZDFSR-SCZZXKLOSA-N 0 0 250.264 1.924 50 30 CDEARN C#CC[C@@H](Nc1nc(-c2ccccc2)ns1)C(N)=O ZINC000097163641 358004590 /nfs/dbraw/zinc/00/45/90/358004590.db2.gz NVZYBBJUZUYMFU-SNVBAGLBSA-N 0 0 272.333 1.494 50 30 CDEARN CC(=O)c1ccc(NCC(=O)N(CCC#N)CCC#N)cc1 ZINC000096969059 358059975 /nfs/dbraw/zinc/05/99/75/358059975.db2.gz SNYHZEPTJMGOMU-UHFFFAOYSA-N 0 0 298.346 1.957 50 30 CDEARN N#CCSc1nnc2c(=O)n(-c3ccccc3)ccn12 ZINC000046047341 366408226 /nfs/dbraw/zinc/40/82/26/366408226.db2.gz MVHMQHZUIWQZOZ-UHFFFAOYSA-N 0 0 283.316 1.496 50 30 CDEARN COC(=O)c1ccc(C#CCNC(=O)OC(C)(C)C)o1 ZINC000143455533 358813992 /nfs/dbraw/zinc/81/39/92/358813992.db2.gz FDSOSIXZTNVTQJ-UHFFFAOYSA-N 0 0 279.292 1.942 50 30 CDEARN CCOC(=O)/C(=N\N)c1c(F)cccc1Br ZINC000097756653 358796471 /nfs/dbraw/zinc/79/64/71/358796471.db2.gz AQINZKQLAQYZMW-ZROIWOOFSA-N 0 0 289.104 1.814 50 30 CDEARN N#Cc1c[nH]c(C(=O)N2CCC[C@@H](c3ncc[nH]3)C2)c1 ZINC000267144479 358850895 /nfs/dbraw/zinc/85/08/95/358850895.db2.gz HNRVMIXPSOESRJ-LLVKDONJSA-N 0 0 269.308 1.629 50 30 CDEARN CSC(=S)N/N=C1\c2ccccc2N(C(C)=O)C1=O ZINC000103283453 358912627 /nfs/dbraw/zinc/91/26/27/358912627.db2.gz JOLDORZGGOGRIJ-JLHYYAGUSA-N 0 0 293.373 1.521 50 30 CDEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n1C ZINC000002917280 359549898 /nfs/dbraw/zinc/54/98/98/359549898.db2.gz ATAHQZBYGYKUIT-UHFFFAOYSA-N 0 0 296.330 1.410 50 30 CDEARN CSc1nc(Cl)cc(-n2nc(C)c(C#N)c2N)n1 ZINC000000384506 359663428 /nfs/dbraw/zinc/66/34/28/359663428.db2.gz DSDQCNBYVAQTSM-UHFFFAOYSA-N 0 0 280.744 1.800 50 30 CDEARN C[C@H](CC#N)NC(=O)[C@@H](C)OC[C@H]1CCCCO1 ZINC000248154876 360414994 /nfs/dbraw/zinc/41/49/94/360414994.db2.gz IBZGGEIDMURXNS-IJLUTSLNSA-N 0 0 254.330 1.379 50 30 CDEARN N#CC1CCN(c2cc([C@@H]3CCOC3)nc(N)n2)CC1 ZINC000426641309 361330448 /nfs/dbraw/zinc/33/04/48/361330448.db2.gz CHYUSZMFFQRILS-LLVKDONJSA-N 0 0 273.340 1.133 50 30 CDEARN C#CC(C)(C)N(C)S(=O)(=O)c1sccc1OC ZINC000192851054 364011028 /nfs/dbraw/zinc/01/10/28/364011028.db2.gz YOCNJQHXLKPAGG-UHFFFAOYSA-N 0 0 273.379 1.789 50 30 CDEARN N#Cc1c[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000175108172 364320146 /nfs/dbraw/zinc/32/01/46/364320146.db2.gz GJKHTFZWLXQWRH-UHFFFAOYSA-N 0 0 298.302 1.078 50 30 CDEARN C=C(C)CN1C(=O)C(=O)N(c2ccccc2OCC)C1=O ZINC000012909243 364376447 /nfs/dbraw/zinc/37/64/47/364376447.db2.gz VZLBTEUUQOGPEC-UHFFFAOYSA-N 0 0 288.303 1.957 50 30 CDEARN N#Cc1cccnc1NC[C@H]1CN2CCCC[C@@H]2CO1 ZINC000090145285 367019033 /nfs/dbraw/zinc/01/90/33/367019033.db2.gz WDURPBQFPQRPBG-KGLIPLIRSA-N 0 0 272.352 1.618 50 30 CDEARN O=C(/C=C/c1ccccc1)NCC#CCN1CCOCC1 ZINC000075164848 367957822 /nfs/dbraw/zinc/95/78/22/367957822.db2.gz ZXXRNZHLXFMXIZ-CMDGGOBGSA-N 0 0 284.359 1.152 50 30 CDEARN 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COc1ccc(/C=C\C(=O)N[C@@H](C#N)C2CC2)cc1O ZINC000492741588 375402726 /nfs/dbraw/zinc/40/27/26/375402726.db2.gz VZZJFPXEWSDIMZ-MIBUCLJRSA-N 0 0 272.304 1.832 50 30 CDEARN Cc1cn2nc(NCCNc3ccc(C#N)cn3)sc2n1 ZINC000029588472 375437343 /nfs/dbraw/zinc/43/73/43/375437343.db2.gz YNQFGMPGHURWSJ-UHFFFAOYSA-N 0 0 299.363 1.890 50 30 CDEARN COc1ccc(-n2nc(C(C)=O)c(C)c(C#N)c2=O)cc1 ZINC000003125003 375549051 /nfs/dbraw/zinc/54/90/51/375549051.db2.gz FNEDSVJSXWVTOI-UHFFFAOYSA-N 0 0 283.287 1.624 50 30 CDEARN CN(CCC#N)c1ccc(C=NNC(N)=S)cc1 ZINC000254861887 375748845 /nfs/dbraw/zinc/74/88/45/375748845.db2.gz JCGJYSYMVNVSFF-UHFFFAOYSA-N 0 0 261.354 1.204 50 30 CDEARN CCOC(=O)[C@H]1C(=O)N(O)C[C@H]1c1ccc(F)cc1 ZINC000003997626 375833252 /nfs/dbraw/zinc/83/32/52/375833252.db2.gz QBFNJIRHZGGZRF-WDEREUQCSA-N 0 0 267.256 1.320 50 30 CDEARN CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)N1CCC(C#N)CC1 ZINC000606440740 375822089 /nfs/dbraw/zinc/82/20/89/375822089.db2.gz VICXVRPJIAAHKA-VXGBXAGGSA-N 0 0 277.368 1.157 50 30 CDEARN Cc1ccc(C(=O)ONC(=N)c2cccnc2)cc1 ZINC000004191382 375914798 /nfs/dbraw/zinc/91/47/98/375914798.db2.gz DFARAYXOTKVVOE-UHFFFAOYSA-N 0 0 255.277 1.867 50 30 CDEARN N#Cc1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 ZINC000004264406 375946556 /nfs/dbraw/zinc/94/65/56/375946556.db2.gz LLQFWOWJMZYZMH-UHFFFAOYSA-N 0 0 298.258 1.539 50 30 CDEARN CCO[C@@H]1C[C@H](NC(=O)C2(C#N)CCCCC2)[C@H]1OC ZINC000241644349 376018348 /nfs/dbraw/zinc/01/83/48/376018348.db2.gz PQBVFZMEXNPWAS-YNEHKIRRSA-N 0 0 280.368 1.769 50 30 CDEARN C[C@H](C#N)N(C)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000294379281 377673640 /nfs/dbraw/zinc/67/36/40/377673640.db2.gz ICPMHXDNYVSIFW-GHMZBOCLSA-N 0 0 257.293 1.696 50 30 CDEARN N#Cc1c(N)n(Cc2ccco2)c2nc(C#N)c(C#N)nc12 ZINC000000055813 169520391 /nfs/dbraw/zinc/52/03/91/169520391.db2.gz KKYZSSVGXLUEIO-UHFFFAOYSA-N 0 0 289.258 1.270 50 30 CDEARN C[C@H]1C[C@H](NC(=O)C(C)(C)C#N)C(=O)N1c1ccccc1 ZINC000096425975 256759017 /nfs/dbraw/zinc/75/90/17/256759017.db2.gz PGUCLIWECUUMSB-AAEUAGOBSA-N 0 0 285.347 1.846 50 30 CDEARN CC(=O)C1=C(O)C(=O)N(C)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000000291124 390135883 /nfs/dbraw/zinc/13/58/83/390135883.db2.gz XCEQIVOJULCPSM-NSHDSACASA-N 0 0 276.248 1.509 50 30 CDEARN C[C@H]1CN=C(N2CCN(c3ccc(C#N)cn3)CC2)S1 ZINC000084715284 390501452 /nfs/dbraw/zinc/50/14/52/390501452.db2.gz SCZMKKFNTLTGDW-NSHDSACASA-N 0 0 287.392 1.567 50 30 CDEARN N#Cc1nccnc1NCCCOC[C@H]1CCOC1 ZINC000096419466 390513161 /nfs/dbraw/zinc/51/31/61/390513161.db2.gz ZKFCXRXTOOJIPC-LLVKDONJSA-N 0 0 262.313 1.203 50 30 CDEARN C=CCNC(=O)CCN(C)Cc1nc2cc(C)ccc2[nH]1 ZINC000244723888 131084237 /nfs/dbraw/zinc/08/42/37/131084237.db2.gz MJJFOWCDARLTLC-UHFFFAOYSA-N 0 0 286.379 1.995 50 30 CDEARN C=CCNC(=O)[C@]1(C)CC(c2ccc(OC)cc2)=NO1 ZINC000096192834 393168496 /nfs/dbraw/zinc/16/84/96/393168496.db2.gz RJBUAZXAYBVCSE-HNNXBMFYSA-N 0 0 274.320 1.881 50 30 CDEARN N#Cc1cccnc1N1CCC(c2ccnn2CCO)CC1 ZINC000058292619 134439957 /nfs/dbraw/zinc/43/99/57/134439957.db2.gz FFBSUJGMRICPAU-UHFFFAOYSA-N 0 0 297.362 1.526 50 30 CDEARN N#Cc1cccnc1N1CCN(c2ccc(O)cc2)CC1 ZINC000019797691 134709735 /nfs/dbraw/zinc/70/97/35/134709735.db2.gz AOFVAVNGQOZPNX-UHFFFAOYSA-N 0 0 280.331 1.985 50 30 CDEARN Cn1cc([C@]2(C)CN(c3ncccc3C#N)CCO2)cn1 ZINC000084673627 135034291 /nfs/dbraw/zinc/03/42/91/135034291.db2.gz RPKVLJDNUXENRX-HNNXBMFYSA-N 0 0 283.335 1.439 50 30 CDEARN CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)c1cccc(Cl)c1 ZINC000101372553 397789857 /nfs/dbraw/zinc/78/98/57/397789857.db2.gz HUGNKZNNCKUNHT-KWQFWETISA-N 0 0 264.712 1.898 50 30 CDEARN CCS(=O)(=O)CCNC(=O)[C@H](CC#N)c1ccccc1 ZINC000095995103 286608868 /nfs/dbraw/zinc/60/88/68/286608868.db2.gz KZYYBCQGKCJKHL-CYBMUJFWSA-N 0 0 294.376 1.235 50 30 CDEARN N#Cc1ccc(CN2C(=O)NC3(CCCC3)C2=O)cc1 ZINC000004548174 169982481 /nfs/dbraw/zinc/98/24/81/169982481.db2.gz QDQHPABYFVTTFV-UHFFFAOYSA-N 0 0 269.304 1.923 50 30 CDEARN Cc1ccc2ccccc2c1CO/N=C(\N)c1nonc1N ZINC000004713417 170003536 /nfs/dbraw/zinc/00/35/36/170003536.db2.gz PJOVDZHDBBINIR-UHFFFAOYSA-N 0 0 297.318 1.951 50 30 CDEARN CC(=O)c1cccc(-n2nnnc2SCC#N)c1 ZINC000004789207 170017652 /nfs/dbraw/zinc/01/76/52/170017652.db2.gz VMUCULKBKYYXJD-UHFFFAOYSA-N 0 0 259.294 1.481 50 30 CDEARN C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC#N)C1=O ZINC000006610828 170218769 /nfs/dbraw/zinc/21/87/69/170218769.db2.gz NQUHJKNRIZBJDE-GFCCVEGCSA-N 0 0 265.219 1.255 50 30 CDEARN C=CCNC(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1 ZINC000006653201 170222515 /nfs/dbraw/zinc/22/25/15/170222515.db2.gz IEQYWJYPMYZBQK-UHFFFAOYSA-N 0 0 293.279 1.096 50 30 CDEARN Cc1oc(NC(=O)CSc2cn[nH]n2)c(C#N)c1C ZINC000007344280 170278468 /nfs/dbraw/zinc/27/84/68/170278468.db2.gz RQVCMWLVMQFNNP-UHFFFAOYSA-N 0 0 277.309 1.617 50 30 CDEARN C#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000008225238 170325495 /nfs/dbraw/zinc/32/54/95/170325495.db2.gz FMCMOUKKZKZLLN-UHFFFAOYSA-N 0 0 279.239 1.497 50 30 CDEARN O=S(=O)(c1cccs1)N1CCC(=NO)CC1 ZINC000009256935 170369344 /nfs/dbraw/zinc/36/93/44/170369344.db2.gz XTAVJDVBPPWLHM-UHFFFAOYSA-N 0 0 260.340 1.363 50 30 CDEARN N#Cc1ccc(S(=O)(=O)NCCc2ccccn2)cc1 ZINC000009368318 170374621 /nfs/dbraw/zinc/37/46/21/170374621.db2.gz AORIPSXJDYKOTA-UHFFFAOYSA-N 0 0 287.344 1.474 50 30 CDEARN N#Cc1cccc(Cn2cc([N+](=O)[O-])ccc2=O)c1 ZINC000009499358 170379294 /nfs/dbraw/zinc/37/92/94/170379294.db2.gz QSPBUSOKEBQCSX-UHFFFAOYSA-N 0 0 255.233 1.676 50 30 CDEARN N#Cc1ncn(CC(=O)Nc2ccccc2Cl)n1 ZINC000014142981 170620443 /nfs/dbraw/zinc/62/04/43/170620443.db2.gz IVRYTCUDZQXWHT-UHFFFAOYSA-N 0 0 261.672 1.442 50 30 CDEARN CCn1nccc1-c1cc(C(=O)OC)n2ncc(C#N)c2n1 ZINC000020605727 171267068 /nfs/dbraw/zinc/26/70/68/171267068.db2.gz SRIBROZHNTVYDG-UHFFFAOYSA-N 0 0 296.290 1.271 50 30 CDEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nccn1C ZINC000022112020 171353221 /nfs/dbraw/zinc/35/32/21/171353221.db2.gz ZCGHZHLNCVEEMX-MFKMUULPSA-N 0 0 280.397 1.955 50 30 CDEARN C=CCNC(=O)c1ccc(=O)n(-c2ccccc2)n1 ZINC000024562463 171437115 /nfs/dbraw/zinc/43/71/15/171437115.db2.gz XPTZSVVBSFSNNN-UHFFFAOYSA-N 0 0 255.277 1.148 50 30 CDEARN CCCc1nnc(NC(=O)C2=NN(C)C(=O)CC2)s1 ZINC000026836683 171500920 /nfs/dbraw/zinc/50/09/20/171500920.db2.gz RORACOAZQSGLKV-UHFFFAOYSA-N 0 0 281.341 1.687 50 30 CDEARN C=C(C)CN(CC)S(=O)(=O)c1ncn(C)c1Cl ZINC000035186434 172040915 /nfs/dbraw/zinc/04/09/15/172040915.db2.gz LSAOKIDPHJNJKR-UHFFFAOYSA-N 0 0 277.777 1.660 50 30 CDEARN CCOC(=O)/C(C(C)=O)=C(\C=C\N(C)C)N(C)C ZINC000055437036 276272259 /nfs/dbraw/zinc/27/22/59/276272259.db2.gz UCPSOKLERJXBNR-MVKOLZDDSA-N 0 0 254.330 1.030 50 30 CDEARN COC(=O)[C@@H]1C[C@@H](O)CN1CC#Cc1ccc(Cl)cc1 ZINC000096455902 277104296 /nfs/dbraw/zinc/10/42/96/277104296.db2.gz KTCRRXULPYPECJ-KGLIPLIRSA-N 0 0 293.750 1.300 50 30 CDEARN COC(=O)c1sc(N2CCCC2)c(C#N)c1N ZINC000000125208 277173570 /nfs/dbraw/zinc/17/35/70/277173570.db2.gz ARHRGTJOZPZHPF-UHFFFAOYSA-N 0 0 251.311 1.589 50 30 CDEARN Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1C=O ZINC000005347537 280200904 /nfs/dbraw/zinc/20/09/04/280200904.db2.gz DOLNRUCZAMRVNA-UHFFFAOYSA-N 0 0 259.309 1.368 50 30 CDEARN C[C@@H]1CN(Cc2ccccc2C#N)C[C@@]2(CCOC2)O1 ZINC000280199141 288219179 /nfs/dbraw/zinc/21/91/79/288219179.db2.gz HYIGFHBMTCJWKL-CZUORRHYSA-N 0 0 272.348 1.938 50 30 CDEARN COC[C@H](C)CN(C)c1nccc(C#N)c1[N+](=O)[O-] ZINC000095414961 293002091 /nfs/dbraw/zinc/00/20/91/293002091.db2.gz NHOZONIATTVSLI-SECBINFHSA-N 0 0 264.285 1.580 50 30 CDEARN C[C@@H]1c2cccc(C(=O)N3CCOC[C@@H]3C#N)c2O[C@H]1C ZINC000095410631 297823997 /nfs/dbraw/zinc/82/39/97/297823997.db2.gz XNCYWSYLHKVDJN-SRVKXCTJSA-N 0 0 286.331 1.936 50 30 CDEARN COc1cc([C@H](C#N)N2CCOCC2)cc(OC)c1OC ZINC000019934787 327876762 /nfs/dbraw/zinc/87/67/62/327876762.db2.gz BTLGYZRULSTWTI-LBPRGKRZSA-N 0 0 292.335 1.609 50 30 CDEARN COc1ccnc(CN2CCn3nc(C#N)cc3C2)c1OC ZINC000670439260 482980052 /nfs/dbraw/zinc/98/00/52/482980052.db2.gz UQPJCEFGQCGVAL-UHFFFAOYSA-N 0 0 299.334 1.183 50 30 CDEARN C=CCNC(=O)CN1c2ccccc2O[C@H](CC)C1=O ZINC000004686883 534856840 /nfs/dbraw/zinc/85/68/40/534856840.db2.gz QYEJGUXLQFESBW-GFCCVEGCSA-N 0 0 274.320 1.493 50 30 CDEARN C=CCn1c(SCC(=C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000000079515 527336138 /nfs/dbraw/zinc/33/61/38/527336138.db2.gz IYIAOSWWUNXCDW-UHFFFAOYSA-N 0 0 292.364 1.278 50 30 CDEARN C=C(CC(C)C)C(=O)N1CC[C@H](OC(=O)N(C)C)C1 ZINC000952995242 613363122 /nfs/dbraw/zinc/36/31/22/613363122.db2.gz FZAYGBGVTLHVRC-LBPRGKRZSA-N 0 0 268.357 1.888 50 30 CDEARN CC[C@@H](CC#N)NC(=O)c1cc(F)c(F)cc1NC(N)=O ZINC000888099798 617761281 /nfs/dbraw/zinc/76/12/81/617761281.db2.gz XYTZOCUJDXPHRA-ZETCQYMHSA-N 0 0 296.277 1.877 50 30 CDEARN C[C@@H]1CN(C(=O)c2ccc(Cl)c(C#N)n2)[C@H](C)CN1C ZINC000888099463 617763073 /nfs/dbraw/zinc/76/30/73/617763073.db2.gz LFYMBEAACODWSH-NXEZZACHSA-N 0 0 292.770 1.771 50 30 CDEARN COC(=O)C(=CC(=O)c1ccc(C)cc1C)C(=O)OC ZINC000000309620 813453814 /nfs/dbraw/zinc/45/38/14/813453814.db2.gz HRMFNPHYYHSNFM-UHFFFAOYSA-N 0 0 276.288 1.759 50 30 CDEARN N=C(NOC(=O)Cc1cccs1)c1cccnc1 ZINC000004845098 900741614 /nfs/dbraw/zinc/74/16/14/900741614.db2.gz HUPNQJSJFLHVAP-UHFFFAOYSA-N 0 0 261.306 1.549 50 30 CDEARN C#CC[C@H]1CCCN(c2nnnn2CCC2CC2)C1 ZINC000952879453 910436914 /nfs/dbraw/zinc/43/69/14/910436914.db2.gz QZBYZIURAKARLY-ZDUSSCGKSA-N 0 0 259.357 1.713 50 30 CDEARN CO[C@H]1CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000230323364 918893865 /nfs/dbraw/zinc/89/38/65/918893865.db2.gz AYKYLBBBRKTJOP-ZDUSSCGKSA-N 0 0 265.378 1.703 50 30 CDEARN CC(C)c1nc(CNc2ncncc2C#N)cs1 ZINC000585089047 930910621 /nfs/dbraw/zinc/91/06/21/930910621.db2.gz VDCBXEGTWSYANC-UHFFFAOYSA-N 0 0 259.338 1.962 50 30 CDEARN C#Cc1cncc(-c2noc([C@@](C)(O)C3CC3)n2)c1 ZINC000585120591 930992350 /nfs/dbraw/zinc/99/23/50/930992350.db2.gz XFDAJHDRPJJWBZ-AWEZNQCLSA-N 0 0 255.277 1.730 50 30 CDEARN C=C[C@@H]1CCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1 ZINC001506413634 975154291 /nfs/dbraw/zinc/15/42/91/975154291.db2.gz KCIOLFHJGGUXJQ-LLVKDONJSA-N 0 0 294.376 1.243 50 30 CDEARN N#Cc1ncn(Cc2nc(-c3ccccc3)no2)n1 ZINC000014143795 230371440 /nfs/dbraw/zinc/37/14/40/230371440.db2.gz DIHDACGIGDECFU-UHFFFAOYSA-N 0 0 252.237 1.248 50 30 CDEARN N#Cc1ncn(Cc2cccc(Br)c2)n1 ZINC000014143707 230371484 /nfs/dbraw/zinc/37/14/84/230371484.db2.gz IMEDPBRJSSDOKD-UHFFFAOYSA-N 0 0 263.098 1.961 50 30 CDEARN Cc1cc(S(=O)(=O)NC[C@H](C)C#N)ccc1F ZINC000096444891 230374122 /nfs/dbraw/zinc/37/41/22/230374122.db2.gz NEBAHJVNCKMDNX-MRVPVSSYSA-N 0 0 256.302 1.572 50 30 CDEARN Cc1nnc(SCC(=O)N(C)C2CC2)c(C#N)c1C ZINC000096500556 230384771 /nfs/dbraw/zinc/38/47/71/230384771.db2.gz SHTOHJKENSKEKP-UHFFFAOYSA-N 0 0 276.365 1.678 50 30 CDEARN N#C[C@@H](NC(=O)CNC(=O)c1ccc2c(c1)CCC2)C1CC1 ZINC000097162751 230386478 /nfs/dbraw/zinc/38/64/78/230386478.db2.gz GIEFWATVKOKBRC-OAHLLOKOSA-N 0 0 297.358 1.323 50 30 CDEARN COC[C@@H](C)C(=O)N1CC(Oc2ccc(C#N)cc2)C1 ZINC000097378114 342003129 /nfs/dbraw/zinc/00/31/29/342003129.db2.gz NPBWGFRHJFRCNA-LLVKDONJSA-N 0 0 274.320 1.430 50 30 CDEARN C=CCCS(=O)(=O)Nc1ccccc1C[S@@](C)=O ZINC000095940929 185036627 /nfs/dbraw/zinc/03/66/27/185036627.db2.gz SZCXQFQORICFTB-KRWDZBQOSA-N 0 0 287.406 1.883 50 30 CDEARN 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CC#CCNC(=O)NCc1ccc(C)nc1N1CCCC1 ZINC000096004743 185062700 /nfs/dbraw/zinc/06/27/00/185062700.db2.gz POYYMTVGJWMJOO-UHFFFAOYSA-N 0 0 286.379 1.813 50 30 CDEARN COC(=O)C(C(=O)OC)[C@H](CC#N)c1ccccc1 ZINC000096102789 185097700 /nfs/dbraw/zinc/09/77/00/185097700.db2.gz HOLDOACRTDQUBQ-LLVKDONJSA-N 0 0 261.277 1.646 50 30 CDEARN C=CCNC(=O)CN1CCC(C#N)(c2ccccc2)CC1 ZINC000244853042 361866584 /nfs/dbraw/zinc/86/65/84/361866584.db2.gz VEELQMFLWKHPBO-UHFFFAOYSA-N 0 0 283.375 1.846 50 30 CDEARN CS(=O)(=O)NN=Cc1ccc(Cl)cc1Cl ZINC000252614905 361872541 /nfs/dbraw/zinc/87/25/41/361872541.db2.gz JNBSEGUPZZJMMZ-UHFFFAOYSA-N 0 0 267.137 1.877 50 30 CDEARN N#Cc1cccc([C@@H]2CN(CCC3OCCO3)CCO2)c1 ZINC000253430795 361941781 /nfs/dbraw/zinc/94/17/81/361941781.db2.gz LRMBOCWCOZJDHF-HNNXBMFYSA-N 0 0 288.347 1.695 50 30 CDEARN Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)N(CC#N)[C@H](C)C1 ZINC000600843187 342252307 /nfs/dbraw/zinc/25/23/07/342252307.db2.gz ZWHZJYXDWHWBKV-GHMZBOCLSA-N 0 0 289.383 1.014 50 30 CDEARN CCc1nc(C#N)cc(N2CCCC[C@@H]2[C@@H](C)CO)n1 ZINC000585098929 362037400 /nfs/dbraw/zinc/03/74/00/362037400.db2.gz SERXKFVHQDOPCM-WCQYABFASA-N 0 0 274.368 1.898 50 30 CDEARN C=CCNC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000009379122 136378744 /nfs/dbraw/zinc/37/87/44/136378744.db2.gz XIYAWZJWBCHFJP-UHFFFAOYSA-N 0 0 275.352 1.713 50 30 CDEARN CC(=O)C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccc1F ZINC000018086748 365801463 /nfs/dbraw/zinc/80/14/63/365801463.db2.gz YKIPTUCJQIJOCV-ZDUSSCGKSA-N 0 0 293.294 1.493 50 30 CDEARN CC(C)(C)OC(=O)N1CCC(C#N)(N2CCOCC2)CC1 ZINC000085348090 179028926 /nfs/dbraw/zinc/02/89/26/179028926.db2.gz PBBFBGRHOJHAKQ-UHFFFAOYSA-N 0 0 295.383 1.612 50 30 CDEARN C#CCN(C)S(=O)(=O)c1c(C)ccc(C)c1[N+](=O)[O-] ZINC000192948773 362726332 /nfs/dbraw/zinc/72/63/32/362726332.db2.gz DPTIRHLWZMPGKD-UHFFFAOYSA-N 0 0 282.321 1.465 50 30 CDEARN CC(C)C[C@@H](C)OCCC(=O)N1CCOC[C@H]1C#N ZINC000088390863 179590115 /nfs/dbraw/zinc/59/01/15/179590115.db2.gz HQRLZRQHEONIOK-CHWSQXEVSA-N 0 0 268.357 1.579 50 30 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Cc1ccc(/C=N/OC(=O)c2nn(C)cc2[N+](=O)[O-])cc1 ZINC000002820634 355983033 /nfs/dbraw/zinc/98/30/33/355983033.db2.gz BEWHYKWFVRJUPQ-VGOFMYFVSA-N 0 0 288.263 1.828 50 30 CDEARN N#C[C@H](CO)Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004336206 356028068 /nfs/dbraw/zinc/02/80/68/356028068.db2.gz RHELLDTZHJLMOB-GFCCVEGCSA-N 0 0 275.308 1.870 50 30 CDEARN CCCn1nc(C(=O)Nc2ccc(C#N)cc2)ccc1=O ZINC000022920784 356268230 /nfs/dbraw/zinc/26/82/30/356268230.db2.gz STCDFEZKIRVIBN-UHFFFAOYSA-N 0 0 282.303 1.777 50 30 CDEARN CC1=CC(=O)C=C/C1=N\OS(=O)(=O)c1ccccc1 ZINC000013370156 356344963 /nfs/dbraw/zinc/34/49/63/356344963.db2.gz DZHSSEUJLOOKQQ-BUHFOSPRSA-N 0 0 277.301 1.833 50 30 CDEARN C#CCNC(=O)N1CCC([C@H](O)c2ccc(F)cc2)CC1 ZINC000078714650 538441186 /nfs/dbraw/zinc/44/11/86/538441186.db2.gz STLULBXQMJONNL-OAHLLOKOSA-N 0 0 290.338 1.914 50 30 CDEARN COC(=O)[C@H](C#N)c1ccc([C@@H](C#N)C(=O)OC)cc1 ZINC000025756741 356682537 /nfs/dbraw/zinc/68/25/37/356682537.db2.gz MNSOAMOJTJRJJS-VXGBXAGGSA-N 0 0 272.260 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COC(=O)C=C(O)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000101127106 358840355 /nfs/dbraw/zinc/84/03/55/358840355.db2.gz AXYIOVSADBZTCI-TWGQIWQCSA-N 0 0 251.194 1.392 50 30 CDEARN CS(=O)(=O)N1CCCN(Cc2ccccc2C#N)CC1 ZINC000024924639 359075992 /nfs/dbraw/zinc/07/59/92/359075992.db2.gz RTMPIFRZXZJEDE-UHFFFAOYSA-N 0 0 293.392 1.026 50 30 CDEARN COc1ccc2oc(=O)c(/C(C)=N\NC(N)=S)cc2c1 ZINC000000261812 359408933 /nfs/dbraw/zinc/40/89/33/359408933.db2.gz NQHNCRSHCPJZQL-CHHVJCJISA-N 0 0 291.332 1.359 50 30 CDEARN CCNc1nc(NC(C)C)nc(ON=C(C)C)n1 ZINC000000347829 359560210 /nfs/dbraw/zinc/56/02/10/359560210.db2.gz XUTPCLFHCSYZQU-UHFFFAOYSA-N 0 0 252.322 1.898 50 30 CDEARN C[C@@H](C#N)NC(=O)CCOc1ccc([N+](=O)[O-])cc1 ZINC000089527355 360162002 /nfs/dbraw/zinc/16/20/02/360162002.db2.gz VQEVIVRZHYGESK-VIFPVBQESA-N 0 0 263.253 1.392 50 30 CDEARN CC#CC(=O)N[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 ZINC000015079138 361406378 /nfs/dbraw/zinc/40/63/78/361406378.db2.gz YPCNECBXIRWAGW-LBPRGKRZSA-N 0 0 290.750 1.580 50 30 CDEARN 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1.692 50 30 CDEARN COc1ccc(Nc2nc(OC)nc(C)c2[N+](=O)[O-])cc1 ZINC000252616706 368799441 /nfs/dbraw/zinc/79/94/41/368799441.db2.gz KEAOVMDHHZCPIO-LLVKDONJSA-N 0 0 290.279 1.847 50 30 CDEARN COc1ccccc1OCC#CCNC(=O)C1CC1 ZINC000090610351 374082977 /nfs/dbraw/zinc/08/29/77/374082977.db2.gz FBAKKIYIIRAROQ-UHFFFAOYSA-N 0 0 259.305 1.604 50 30 CDEARN C[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@H](C)O1 ZINC000012589871 374547664 /nfs/dbraw/zinc/54/76/64/374547664.db2.gz GLQPJXWCRFZOCT-PHIMTYICSA-N 0 0 280.349 1.356 50 30 CDEARN Cc1c(C(=O)Nc2nc3c(cc2C#N)CCCC3)nnn1C ZINC000274967526 374685907 /nfs/dbraw/zinc/68/59/07/374685907.db2.gz MKUJMYZQJYZWEH-UHFFFAOYSA-N 0 0 296.334 1.521 50 30 CDEARN CC(C)COC(=O)[C@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000095449164 374948653 /nfs/dbraw/zinc/94/86/53/374948653.db2.gz AZZMQSJGIYOFQT-VIFPVBQESA-N 0 0 263.297 1.204 50 30 CDEARN O=C(C[C@@H]1CSCCS1)NCC#Cc1ccccn1 ZINC000095450237 374950705 /nfs/dbraw/zinc/95/07/05/374950705.db2.gz BHTWYRWUTNUTFC-CYBMUJFWSA-N 0 0 292.429 1.788 50 30 CDEARN N#Cc1cccnc1NCc1ccc(N2CCOCC2)nc1 ZINC000022096964 375128270 /nfs/dbraw/zinc/12/82/70/375128270.db2.gz TZVKNRUCASYXGC-UHFFFAOYSA-N 0 0 295.346 1.797 50 30 CDEARN COC[C@@](C)(C#N)NC(=O)Cc1ccc(O)cc1Cl ZINC000097059862 375143294 /nfs/dbraw/zinc/14/32/94/375143294.db2.gz QAKBQVDVNGLSDZ-CYBMUJFWSA-N 0 0 282.727 1.633 50 30 CDEARN N#Cc1ccc(CCC(=O)N[C@H]2CCc3nccn3C2)cc1 ZINC000097197599 375152181 /nfs/dbraw/zinc/15/21/81/375152181.db2.gz ALBUGARMVCTERN-HNNXBMFYSA-N 0 0 294.358 1.819 50 30 CDEARN C#CCCNC(=O)c1ccc(O[C@H]2CCOC2)nc1 ZINC000225710814 375189610 /nfs/dbraw/zinc/18/96/10/375189610.db2.gz QAUPGZFRSSCYIE-LBPRGKRZSA-N 0 0 260.293 1.002 50 30 CDEARN Cc1cc(=O)[nH]c(NN=Cc2ccc(C#N)cc2)n1 ZINC000606346891 375817800 /nfs/dbraw/zinc/81/78/00/375817800.db2.gz VNLHYEIXBYEHKC-UHFFFAOYSA-N 0 0 253.265 1.808 50 30 CDEARN CC(=O)Nc1ccc(C=NNC(=S)NC(C)C)cc1 ZINC000012727193 377177790 /nfs/dbraw/zinc/17/77/90/377177790.db2.gz CRWNZJPEVQZDBJ-UHFFFAOYSA-N 0 0 278.381 1.851 50 30 CDEARN C=C(C)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O ZINC000009501610 379378170 /nfs/dbraw/zinc/37/81/70/379378170.db2.gz OHERRLLUGGKXAR-OAHLLOKOSA-N 0 0 256.305 1.956 50 30 CDEARN N#Cc1ccc(OCC(=O)NCC(F)(F)F)cc1 ZINC000010216101 379622105 /nfs/dbraw/zinc/62/21/05/379622105.db2.gz QFPQURWBVANGBV-UHFFFAOYSA-N 0 0 258.199 1.616 50 30 CDEARN O=C1C=C(Br)C(=O)C=C1Br ZINC000000087596 296313729 /nfs/dbraw/zinc/31/37/29/296313729.db2.gz KNPAQJBQOIAPBP-UHFFFAOYSA-N 0 0 265.888 1.696 50 30 CDEARN CC(=O)NCCn1ccnc1-c1cc(C#CCO)cs1 ZINC000071762608 184575189 /nfs/dbraw/zinc/57/51/89/184575189.db2.gz HGBFLSRWUSLBMU-UHFFFAOYSA-N 0 0 289.360 1.092 50 30 CDEARN C#CCN(Cc1ccc(C)cc1)S(=O)(=O)[C@H](C)COC ZINC000096410370 256790828 /nfs/dbraw/zinc/79/08/28/256790828.db2.gz JUNYAXJQYYPJCX-CQSZACIVSA-N 0 0 295.404 1.795 50 30 CDEARN CC(=O)NC[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1 ZINC000521398387 256847874 /nfs/dbraw/zinc/84/78/74/256847874.db2.gz CKPXBBTUQFGQLR-NSHDSACASA-N 0 0 288.307 1.429 50 30 CDEARN C=CCNS(=O)(=O)Cc1ccc(N[C@H]2CCOC2)cc1 ZINC000095971941 256870396 /nfs/dbraw/zinc/87/03/96/256870396.db2.gz NFTWXNUYBFLPTO-AWEZNQCLSA-N 0 0 296.392 1.493 50 30 CDEARN CCn1c2nc3ccc(C)cn3c(=O)c2cc(C#N)c1=N ZINC000100608305 390381948 /nfs/dbraw/zinc/38/19/48/390381948.db2.gz ZWVVEYHTABAGFA-UHFFFAOYSA-N 0 0 279.303 1.329 50 30 CDEARN Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCOC[C@H]1C#N ZINC000248113879 390914925 /nfs/dbraw/zinc/91/49/25/390914925.db2.gz UGMJYBXWNVQDLI-VHDGCEQUSA-N 0 0 270.332 1.850 50 30 CDEARN C[C@]12C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C[C@H]1O2 ZINC000103148669 391469034 /nfs/dbraw/zinc/46/90/34/391469034.db2.gz BBFTVHBYKNLOLJ-OHTBPHCPSA-N 0 0 257.289 1.744 50 30 CDEARN C#CCSc1nnc(C(OCC)OCC)n1C ZINC000252484732 131134962 /nfs/dbraw/zinc/13/49/62/131134962.db2.gz GFXSWFZCMSOFLG-UHFFFAOYSA-N 0 0 255.343 1.612 50 30 CDEARN Cc1ccc([N+](=O)[O-])cc1NC(=O)/N=C1/NC(=O)CS1 ZINC000019910236 392707545 /nfs/dbraw/zinc/70/75/45/392707545.db2.gz DOJBHUFJHYBVFV-UHFFFAOYSA-N 0 0 294.292 1.654 50 30 CDEARN COc1c2c(cc3c1[C@H](C#CCCO)N(C)CC3)OCO2 ZINC000020113309 393141364 /nfs/dbraw/zinc/14/13/64/393141364.db2.gz NTJMFQCLOOGHPJ-LBPRGKRZSA-N 0 0 289.331 1.339 50 30 biogenic CDEARN N#Cc1ccnc(N2CCN(C(=O)c3ccoc3)CC2)c1 ZINC000031080500 134757829 /nfs/dbraw/zinc/75/78/29/134757829.db2.gz YHNWAUHAJPALOQ-UHFFFAOYSA-N 0 0 282.303 1.509 50 30 CDEARN C#CCNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C ZINC000084737851 483320494 /nfs/dbraw/zinc/32/04/94/483320494.db2.gz CRKOWEDLTCVNKX-NEPJUHHUSA-N 0 0 280.368 1.819 50 30 CDEARN CC[C@H]1CN([C@@H](C(N)=O)c2ccc(C#N)cc2)CCS1 ZINC000195531848 397727796 /nfs/dbraw/zinc/72/77/96/397727796.db2.gz IGQHUUNQJBYUPB-UONOGXRCSA-N 0 0 289.404 1.912 50 30 CDEARN Cc1ccc(S(=O)(=O)O[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000002923591 292185363 /nfs/dbraw/zinc/18/53/63/292185363.db2.gz SAYGBRLGVYMXRN-SNVBAGLBSA-N 0 0 288.346 1.011 50 30 CDEARN C/C(=N\NC(N)=S)c1cc2ccccc2oc1=O ZINC000004579148 169986036 /nfs/dbraw/zinc/98/60/36/169986036.db2.gz YWRLQMUSONFVRY-VGOFMYFVSA-N 0 0 261.306 1.350 50 30 CDEARN CC(=NNc1ccc2nncn2n1)c1ccc(O)cc1 ZINC000004898737 170037717 /nfs/dbraw/zinc/03/77/17/170037717.db2.gz JLQBLNMHVXZEJN-OQLLNIDSSA-N 0 0 268.280 1.666 50 30 CDEARN CCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000005180326 170074063 /nfs/dbraw/zinc/07/40/63/170074063.db2.gz AANLCHFUPRZFDP-LBPRGKRZSA-N 0 0 290.319 1.727 50 30 CDEARN C=CC[NH2+][C@@H](CC(=O)Nc1cccc(F)c1)C(=O)[O-] ZINC000005258700 170080582 /nfs/dbraw/zinc/08/05/82/170080582.db2.gz WWSIZINZLSEELU-NSHDSACASA-N 0 0 266.272 1.383 50 30 CDEARN COc1ccccc1-c1nc(C#N)c(N2CCN(C)CC2)o1 ZINC000005277930 170082077 /nfs/dbraw/zinc/08/20/77/170082077.db2.gz ZZZBSIGKDBACIU-UHFFFAOYSA-N 0 0 298.346 1.974 50 30 CDEARN C[C@H](C#N)OC(=O)c1ccccc1S(C)(=O)=O ZINC000005534620 170110112 /nfs/dbraw/zinc/11/01/12/170110112.db2.gz OIDQRNIKOUYUAT-MRVPVSSYSA-N 0 0 253.279 1.159 50 30 CDEARN N#Cc1nc(C=NNc2ccccc2)oc1N1CCOCC1 ZINC000006282397 170188294 /nfs/dbraw/zinc/18/82/94/170188294.db2.gz BCVJQFDCTQDTAE-GZTJUZNOSA-N 0 0 297.318 1.829 50 30 CDEARN O=S(=O)(N/N=C1/C[C@@H]2C=CC[C@H]12)c1ccccc1 ZINC000006340122 170194046 /nfs/dbraw/zinc/19/40/46/170194046.db2.gz NQCQQIORBXGOER-RNNWNBAISA-N 0 0 262.334 1.917 50 30 CDEARN N#Cc1ncc(C(F)(F)F)cc1Sc1nc(N)n[nH]1 ZINC000006547946 170212292 /nfs/dbraw/zinc/21/22/92/170212292.db2.gz BVJIGTQGJXKDJT-UHFFFAOYSA-N 0 0 286.242 1.824 50 30 CDEARN C=CCOc1ccc(CNc2nc[nH]n2)cc1OC ZINC000006603506 170218534 /nfs/dbraw/zinc/21/85/34/170218534.db2.gz MZUBLSLLXKVFNC-UHFFFAOYSA-N 0 0 260.297 1.990 50 30 CDEARN C=CCNC(=O)NC(=O)CSc1nc(C)cs1 ZINC000006608818 170218866 /nfs/dbraw/zinc/21/88/66/170218866.db2.gz UDPWKAXVVHYWDE-UHFFFAOYSA-N 0 0 271.367 1.555 50 30 CDEARN C=CCNS(=O)(=O)c1ccc(NC(=O)C2CCC2)cc1 ZINC000006741436 170237295 /nfs/dbraw/zinc/23/72/95/170237295.db2.gz RERCQHAKOHMPCE-UHFFFAOYSA-N 0 0 294.376 1.890 50 30 CDEARN C[C@@](C#N)(NC(=O)CSc1ccccn1)C1CC1 ZINC000007699675 170298262 /nfs/dbraw/zinc/29/82/62/170298262.db2.gz DIZQBPWHHFVEGK-ZDUSSCGKSA-N 0 0 261.350 1.982 50 30 CDEARN N#Cc1ccccc1OCC(=O)NCc1cccnc1 ZINC000008428902 170335954 /nfs/dbraw/zinc/33/59/54/170335954.db2.gz SCVJTHGVPKTBGF-UHFFFAOYSA-N 0 0 267.288 1.648 50 30 CDEARN C=C(C)CSc1nnc(-c2n[nH]c3c2CCC3)n1N ZINC000009089011 170363127 /nfs/dbraw/zinc/36/31/27/170363127.db2.gz RSJFLYMSQKGHGS-UHFFFAOYSA-N 0 0 276.369 1.539 50 30 CDEARN COc1ccc(C2=NO[C@@H](CNC(N)=S)C2)cc1 ZINC000013518586 170557808 /nfs/dbraw/zinc/55/78/08/170557808.db2.gz CJKPSDCPYRQKCA-SNVBAGLBSA-N 0 0 265.338 1.433 50 30 CDEARN COC[C@@H]1C[C@H](OC)CN1C(=O)c1cccc(C#N)c1 ZINC000284666035 196106972 /nfs/dbraw/zinc/10/69/72/196106972.db2.gz UIGFZFGFTOVGIN-KBPBESRZSA-N 0 0 274.320 1.434 50 30 CDEARN N#Cc1ncn(Cc2coc(-c3cccc(F)c3)n2)n1 ZINC000026113459 171472358 /nfs/dbraw/zinc/47/23/58/171472358.db2.gz VSWVEOFFTVJKLC-UHFFFAOYSA-N 0 0 269.239 1.992 50 30 CDEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCn2cccc2[C@@H]1C ZINC000028963271 171582162 /nfs/dbraw/zinc/58/21/62/171582162.db2.gz HMGLZPFZZXLAST-XJKSGUPXSA-N 0 0 288.395 1.919 50 30 CDEARN N#Cc1ccc(/C=C/C(=O)N2CCC[C@@H](O)C2)cc1 ZINC000035187133 172041432 /nfs/dbraw/zinc/04/14/32/172041432.db2.gz MCUVOWYIQNXOLN-HSBSLETESA-N 0 0 256.305 1.555 50 30 CDEARN CN(Cc1ccncc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000035207427 172052123 /nfs/dbraw/zinc/05/21/23/172052123.db2.gz XVYHUSHSSQADSA-UHFFFAOYSA-N 0 0 287.344 1.774 50 30 CDEARN N#Cc1ccc(F)c(CN2C[C@H](F)C[C@H]2C(N)=O)c1 ZINC000285515830 196310810 /nfs/dbraw/zinc/31/08/10/196310810.db2.gz PXPNOTYGYITQLL-PWSUYJOCSA-N 0 0 265.263 1.095 50 30 CDEARN CC(C)(NC(=O)c1cccc(Cl)c1)/C(N)=N/O ZINC000040371110 174249202 /nfs/dbraw/zinc/24/92/02/174249202.db2.gz BQPUUXXJKSWMNA-UHFFFAOYSA-N 0 0 255.705 1.595 50 30 CDEARN C=C(C)CN1CCN(Cc2oc(C)cc(=O)c2O)CC1 ZINC000070666177 176000281 /nfs/dbraw/zinc/00/02/81/176000281.db2.gz YMSDDCJXPYZOFC-UHFFFAOYSA-N 0 0 278.352 1.348 50 30 biogenic CDEARN N#Cc1cc(C#N)c(SCCC2OCCO2)nc1N ZINC000072333705 176370695 /nfs/dbraw/zinc/37/06/95/176370695.db2.gz HZDQXHQTFDSALE-UHFFFAOYSA-N 0 0 276.321 1.262 50 30 CDEARN COc1ccc(-c2cc(Cn3cnc(C#N)n3)on2)cc1 ZINC000014144411 263776766 /nfs/dbraw/zinc/77/67/66/263776766.db2.gz BUWIZUARXHFHME-UHFFFAOYSA-N 0 0 281.275 1.862 50 30 CDEARN COc1ccc(C=NN2C(=O)CSC2=S)c(OC)c1 ZINC000004673157 424589107 /nfs/dbraw/zinc/58/91/07/424589107.db2.gz MYZDRQFGPFIZDK-AWNIVKPZSA-N 0 0 296.373 1.898 50 30 CDEARN CCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=O ZINC000005152811 275986564 /nfs/dbraw/zinc/98/65/64/275986564.db2.gz CLXLNKCGGJRLOC-UHFFFAOYSA-N 0 0 294.314 1.681 50 30 CDEARN CC1(C)c2ccccc2N2CC(=O)N(CC#N)[C@@]21C ZINC000005261047 276166307 /nfs/dbraw/zinc/16/63/07/276166307.db2.gz SRQBPCFTWFTRJA-HNNXBMFYSA-N 0 0 255.321 1.866 50 30 CDEARN CO[C@@H]1C[C@@H](c2nc[nH]n2)N(c2nccc(C)c2C#N)C1 ZINC000284504334 277307815 /nfs/dbraw/zinc/30/78/15/277307815.db2.gz IOUOEJROKZDLDA-PWSUYJOCSA-N 0 0 284.323 1.346 50 30 CDEARN COc1ccc2nc(N3CCOCC3)c(C#N)cc2c1 ZINC000019801470 277449918 /nfs/dbraw/zinc/44/99/18/277449918.db2.gz ZQVDNMWWFXVANM-UHFFFAOYSA-N 0 0 269.304 1.952 50 30 CDEARN N#Cc1ncn(Cc2ccn(-c3ccc(F)cc3)n2)c1C#N ZINC000097235157 323207638 /nfs/dbraw/zinc/20/76/38/323207638.db2.gz FQMPXRYYJYCTIH-UHFFFAOYSA-N 0 0 292.277 2.000 50 30 CDEARN Cc1ccn(Cc2nnc(-c3ccco3)o2)c(=O)c1C#N ZINC000122056176 329527792 /nfs/dbraw/zinc/52/77/92/329527792.db2.gz LXOIHPUVPNWOMX-UHFFFAOYSA-N 0 0 282.259 1.720 50 30 CDEARN C=C(C)C[C@H](C)C(=O)N1CCN(CCOCCOC)CC1 ZINC000585090602 482823184 /nfs/dbraw/zinc/82/31/84/482823184.db2.gz WWFXHEMODQETCY-HNNXBMFYSA-N 0 0 298.427 1.396 50 30 CDEARN CC1(C)C[C@@H](O)CCN(C(=O)c2ccc(C#N)nc2)C1 ZINC000670456389 483034970 /nfs/dbraw/zinc/03/49/70/483034970.db2.gz DGJBFVOQDWNJGT-ZDUSSCGKSA-N 0 0 273.336 1.576 50 30 CDEARN C[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000012604553 534305982 /nfs/dbraw/zinc/30/59/82/534305982.db2.gz JTNVTZOXWTXYKS-TXEJJXNPSA-N 0 0 274.320 1.573 50 30 CDEARN C=CCNS(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000067546758 518957261 /nfs/dbraw/zinc/95/72/61/518957261.db2.gz YAVAQWFEBGZKMD-UHFFFAOYSA-N 0 0 261.730 1.813 50 30 CDEARN C=CCOC(=O)N=c1[nH]c(CC(=O)OCC)cs1 ZINC000005952832 518976002 /nfs/dbraw/zinc/97/60/02/518976002.db2.gz CKWVKCFWAWPFOW-UHFFFAOYSA-N 0 0 270.310 1.983 50 30 CDEARN CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(CO)[C@]2(O)CO ZINC000039172751 520350153 /nfs/dbraw/zinc/35/01/53/520350153.db2.gz XDCICCSDIUXWSU-AEGPPILISA-N 0 0 268.353 1.044 50 30 biogenic CDEARN C=CCNC(=O)[C@H](C)Sc1nnc(C2CC2)n1C ZINC000016926981 526638335 /nfs/dbraw/zinc/63/83/35/526638335.db2.gz XQHRDTJCTURBKK-QMMMGPOBSA-N 0 0 266.370 1.475 50 30 CDEARN C=C(C)Cn1c(SCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000012647553 526734479 /nfs/dbraw/zinc/73/44/79/526734479.db2.gz VFMSFJROPHXPJG-UHFFFAOYSA-N 0 0 294.380 1.502 50 30 CDEARN CCCc1nnc(NC(=O)C(=O)NCc2ccco2)s1 ZINC000017028879 528769587 /nfs/dbraw/zinc/76/95/87/528769587.db2.gz RCYPLNNKFHSXEZ-UHFFFAOYSA-N 0 0 294.336 1.988 50 30 CDEARN CC(C)(O)C#Cc1ccc(C(=O)NCC2(C)COC2)cc1 ZINC000952968790 614173059 /nfs/dbraw/zinc/17/30/59/614173059.db2.gz DEOMYWYIDKYSLD-UHFFFAOYSA-N 0 0 287.359 1.575 50 30 CDEARN Cc1[nH]c(C#N)cc1C(=O)OC[C@H]1CC(=O)N(C2CC2)C1 ZINC000864086796 836616016 /nfs/dbraw/zinc/61/60/16/836616016.db2.gz ONLMODZKGQGRSA-JTQLQIEISA-N 0 0 287.319 1.363 50 30 CDEARN CCOC(=O)[C@]1(C#N)C(C)(C)[C@@]1(C#N)C(=O)OCC ZINC000019300120 842198622 /nfs/dbraw/zinc/19/86/22/842198622.db2.gz KBNHEJHKMBRNFV-CHWSQXEVSA-N 0 0 264.281 1.172 50 30 CDEARN NC(CN1CCC(O)CC1)=NOC/C=C/c1ccccc1 ZINC000084517565 842695498 /nfs/dbraw/zinc/69/54/98/842695498.db2.gz OGDSPLUQQKFEKB-QPJJXVBHSA-N 0 0 289.379 1.445 50 30 CDEARN C#CCCC1(CCC(=O)N[C@H]2CCN(C(=O)CC)C2)N=N1 ZINC000952881844 910448525 /nfs/dbraw/zinc/44/85/25/910448525.db2.gz JYCXSTLRSYIHNS-LBPRGKRZSA-N 0 0 290.367 1.469 50 30 CDEARN C=CCN1C[C@H](C(=O)NCc2cc(C)ccc2C)CC1=O ZINC000820474882 925523241 /nfs/dbraw/zinc/52/32/41/925523241.db2.gz UCWMBKMNHGPLIF-OAHLLOKOSA-N 0 0 286.375 1.954 50 30 CDEARN C[C@@H](C#N)CN(C)c1nccc(N(C)C[C@H](C)C#N)n1 ZINC000585092566 930921764 /nfs/dbraw/zinc/92/17/64/930921764.db2.gz FLWAQZARMFHMLV-NEPJUHHUSA-N 0 0 272.356 1.668 50 30 CDEARN C[C@@H](C#N)CN(C)c1nc(N(C)C[C@H](C)C#N)ncc1C#N ZINC000585092624 930923734 /nfs/dbraw/zinc/92/37/34/930923734.db2.gz HHFVEWCJRMPVRN-NWDGAFQWSA-N 0 0 297.366 1.540 50 30 CDEARN C=C(C)C[C@H](C)C(=O)NCC[S@@](=O)C(F)(F)F ZINC000585127913 931010550 /nfs/dbraw/zinc/01/05/50/931010550.db2.gz MGKJHQIFOJNVFC-WNWIJWBNSA-N 0 0 271.304 1.973 50 30 CDEARN N#CCN1CCC(CNC(=O)c2ccncc2F)CC1 ZINC000096449623 230375431 /nfs/dbraw/zinc/37/54/31/230375431.db2.gz NZVRCWMIVFHULM-UHFFFAOYSA-N 0 0 276.315 1.186 50 30 CDEARN Cc1ccn(Cc2noc(CC(C)C)n2)c(=O)c1C#N ZINC000097375702 342002965 /nfs/dbraw/zinc/00/29/65/342002965.db2.gz NELQMDCCURYOIO-UHFFFAOYSA-N 0 0 272.308 1.658 50 30 CDEARN Cc1c(Cn2cnc(C#N)c2C#N)cccc1[N+](=O)[O-] ZINC000095993060 185059615 /nfs/dbraw/zinc/05/96/15/185059615.db2.gz VCFRPGAOQGDFDD-UHFFFAOYSA-N 0 0 267.248 1.891 50 30 CDEARN C[C@@H](O)CN(C)S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000096005683 185062794 /nfs/dbraw/zinc/06/27/94/185062794.db2.gz OXIYEKWDRUDHGZ-MRVPVSSYSA-N 0 0 288.756 1.213 50 30 CDEARN C#CC[C@@H](CC)NC(=O)N1CCC[C@@H](C2(C)OCCO2)C1 ZINC000096009971 185064621 /nfs/dbraw/zinc/06/46/21/185064621.db2.gz IBKOTISEZBPJRQ-ZIAGYGMSSA-N 0 0 294.395 1.973 50 30 CDEARN CC(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000000431702 361956858 /nfs/dbraw/zinc/95/68/58/361956858.db2.gz XRCKNQISJJIMQC-UHFFFAOYSA-N 0 0 263.680 1.994 50 30 CDEARN CC(=NNc1ccc(S(N)(=O)=O)cc1)c1ccncc1 ZINC000003908976 539050192 /nfs/dbraw/zinc/05/01/92/539050192.db2.gz FJIBEVJQEACZPT-YBEGLDIGSA-N 0 0 290.348 1.565 50 30 CDEARN CC[C@H](CC#N)NC(=O)c1cc(=O)c2ccccc2n1C ZINC000585140815 342218876 /nfs/dbraw/zinc/21/88/76/342218876.db2.gz JTKVFWFENCMAHU-LLVKDONJSA-N 0 0 283.331 1.961 50 30 CDEARN CSC(=N[N+](=O)[O-])NCc1c(F)cccc1F ZINC000261494814 539051921 /nfs/dbraw/zinc/05/19/21/539051921.db2.gz JCXZAKLKVFUAFT-UHFFFAOYSA-N 0 0 261.253 1.965 50 30 CDEARN O=c1cn[nH]c(=S)n1N=Cc1c(F)cccc1Cl ZINC000005181940 362050210 /nfs/dbraw/zinc/05/02/10/362050210.db2.gz AEKOXPHNFYYCNV-LNKIKWGQSA-N 0 0 284.703 1.976 50 30 CDEARN N#Cc1cccc(CC(=O)N[C@@H]2CCO[C@H]2c2cc[nH]n2)c1 ZINC000585123977 362054688 /nfs/dbraw/zinc/05/46/88/362054688.db2.gz WGICQDDDBAIXJY-CZUORRHYSA-N 0 0 296.330 1.470 50 30 CDEARN C#CCNC(=O)N(C)[C@H]1CCN(c2ccccc2F)C1=O ZINC000079028972 362149509 /nfs/dbraw/zinc/14/95/09/362149509.db2.gz NVXSPMHREYYNPP-ZDUSSCGKSA-N 0 0 289.310 1.206 50 30 CDEARN COC(=O)c1sc(NC(=O)[C@@H]2CCCO2)c(C#N)c1C ZINC000002742725 362551945 /nfs/dbraw/zinc/55/19/45/362551945.db2.gz OIZHXSPVVOJREK-VIFPVBQESA-N 0 0 294.332 1.832 50 30 CDEARN Cc1nn(-c2ccccc2)c(C)c1/C=N/n1cnnc1 ZINC000001097414 362541933 /nfs/dbraw/zinc/54/19/33/362541933.db2.gz GUZSFGMVGUAUJE-CAOOACKPSA-N 0 0 266.308 1.963 50 30 CDEARN CC#CCN(Cc1ccc(OC)cc1)S(C)(=O)=O ZINC000097144664 185547325 /nfs/dbraw/zinc/54/73/25/185547325.db2.gz IZNLXUWVBXVQLW-UHFFFAOYSA-N 0 0 267.350 1.480 50 30 CDEARN Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(F)cc1)C(C#N)C#N ZINC000100368860 185714255 /nfs/dbraw/zinc/71/42/55/185714255.db2.gz PUJNYLQNVAXEBZ-OLZOCXBDSA-N 0 0 270.267 1.695 50 30 CDEARN C=CCN(C(=O)[C@H]1CCCC(=O)N1)c1ccccc1 ZINC000615001201 348300968 /nfs/dbraw/zinc/30/09/68/348300968.db2.gz BCCAIEHBZNRZAT-CYBMUJFWSA-N 0 0 258.321 1.874 50 30 CDEARN Cc1n[nH]c2c1CN(C(=O)c1cc(C#N)c[nH]1)CC2 ZINC000584887378 349345453 /nfs/dbraw/zinc/34/54/53/349345453.db2.gz OYDOLLRUAKPOEL-UHFFFAOYSA-N 0 0 255.281 1.116 50 30 CDEARN O=CC(=CNc1ccc2c(c1)OCCO2)[N+](=O)[O-] ZINC000104766313 186020806 /nfs/dbraw/zinc/02/08/06/186020806.db2.gz RJTLKUAKRIMHLS-TZZQWBKVSA-N 0 0 250.210 1.004 50 30 CDEARN Cc1nccc(N2CC(Nc3cccc(C#N)c3)C2)n1 ZINC000583651262 366009771 /nfs/dbraw/zinc/00/97/71/366009771.db2.gz JPTIWQPFQULMPR-UHFFFAOYSA-N 0 0 265.320 1.957 50 30 CDEARN N#Cc1ncn(CC(=O)c2ccc(Br)cc2)n1 ZINC000014143102 366125397 /nfs/dbraw/zinc/12/53/97/366125397.db2.gz VHJNXHMXYYWQHX-UHFFFAOYSA-N 0 0 291.108 1.795 50 30 CDEARN COCc1nn2c(ncc(C#N)c2N)c1-c1ccccc1 ZINC000100205243 355933352 /nfs/dbraw/zinc/93/33/52/355933352.db2.gz OWQOLLKJLROVGT-UHFFFAOYSA-N 0 0 279.303 1.997 50 30 CDEARN N#CC(=NNc1ccc(F)cc1)C(=O)NC[C@H]1CCCO1 ZINC000000137385 355889777 /nfs/dbraw/zinc/88/97/77/355889777.db2.gz DIQAXPQLWWLEAR-MCMJHOFTSA-N 0 0 290.298 1.412 50 30 CDEARN O=C(OCC(Cl)(Cl)Cl)ON1C(=O)CCC1=O ZINC000002545342 355974297 /nfs/dbraw/zinc/97/42/97/355974297.db2.gz WBZXNGAFYBGQFE-UHFFFAOYSA-N 0 0 290.486 1.574 50 30 CDEARN N#Cc1cccc(NC(=O)CCCNC(=O)C2CC2)c1 ZINC000032658968 356327355 /nfs/dbraw/zinc/32/73/55/356327355.db2.gz JYMYHPHBXDTNBO-UHFFFAOYSA-N 0 0 271.320 1.803 50 30 CDEARN Clc1cccc(Cl)c1CN=Nc1nnn[n-]1 ZINC000004412503 356339242 /nfs/dbraw/zinc/33/92/42/356339242.db2.gz ACUQIOMWRDKLOA-NYYWCZLTSA-N 0 0 257.084 1.953 50 30 CDEARN [N-]=[N+]=Nc1nonc1[N-]Cn1nnc2ccccc21 ZINC000013799046 356358997 /nfs/dbraw/zinc/35/89/97/356358997.db2.gz AOZFFVJTPSVMNQ-UHFFFAOYSA-N 0 0 257.217 1.826 50 30 CDEARN N#Cc1ccccc1NC(=O)CSc1cn[nH]n1 ZINC000004386590 356330062 /nfs/dbraw/zinc/33/00/62/356330062.db2.gz QEIUKMRKRYCDSQ-UHFFFAOYSA-N 0 0 259.294 1.407 50 30 CDEARN C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CCC#N)C1=O ZINC000015245888 356410794 /nfs/dbraw/zinc/41/07/94/356410794.db2.gz XOXDJAFPEMOMJR-MRXNPFEDSA-N 0 0 283.331 1.856 50 30 CDEARN CN1CCN(NC2=CC(=O)C[C@@H](c3ccccc3)C2)CC1 ZINC000004551581 356404377 /nfs/dbraw/zinc/40/43/77/356404377.db2.gz UKECOJASDLXZDU-HNNXBMFYSA-N 0 0 285.391 1.769 50 30 CDEARN N=C(NOC(=O)C=Cc1ccccc1)c1ccccn1 ZINC000018250232 356470750 /nfs/dbraw/zinc/47/07/50/356470750.db2.gz CUGCFQCYIQPLOL-MDZDMXLPSA-N 0 0 267.288 1.959 50 30 CDEARN Cc1nc(C)c(C(=O)C=Cc2cccc(O)c2)c(=O)[nH]1 ZINC000012869423 363495938 /nfs/dbraw/zinc/49/59/38/363495938.db2.gz PPLMXYOGBFKJOO-VOTSOKGWSA-N 0 0 270.288 1.988 50 30 CDEARN C[C@@H]1CN(Cc2nc3ccccc3c(=O)n2CC#N)CCO1 ZINC000024014594 356650910 /nfs/dbraw/zinc/65/09/10/356650910.db2.gz LCKQKCFOGWAUMQ-GFCCVEGCSA-N 0 0 298.346 1.141 50 30 CDEARN N#CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 ZINC000011010943 356694148 /nfs/dbraw/zinc/69/41/48/356694148.db2.gz IWIGCPCLSKPMFJ-GFCCVEGCSA-N 0 0 287.319 1.997 50 30 CDEARN COc1ccc(-c2nc(C/C(N)=N/O)c(C)o2)cc1 ZINC000057478102 357357920 /nfs/dbraw/zinc/35/79/20/357357920.db2.gz OPSNMVFLYVYJCJ-UHFFFAOYSA-N 0 0 261.281 1.948 50 30 CDEARN NN=C1C[C@@H](c2ccccc2)Cc2n[nH]c(=O)cc21 ZINC000004725950 283261349 /nfs/dbraw/zinc/26/13/49/283261349.db2.gz PUKVALDTEYMUKO-YZWBREFASA-N 0 0 254.293 1.163 50 30 CDEARN C#CC[C@H](OC(=O)c1cc(C)[nH]c(=O)c1)c1ccccn1 ZINC000097083068 357945745 /nfs/dbraw/zinc/94/57/45/357945745.db2.gz OYTOILPNHAWPBF-AWEZNQCLSA-N 0 0 282.299 2.000 50 30 CDEARN CCCC(=O)N1CCC(OC(=O)c2c[nH]c(C#N)c2)CC1 ZINC000097049019 358116044 /nfs/dbraw/zinc/11/60/44/358116044.db2.gz HTRCRVDYQZQWKX-UHFFFAOYSA-N 0 0 289.335 1.834 50 30 CDEARN CC(=O)Nc1ccc(NCC(=O)NCCC#N)cc1 ZINC000020038020 358320351 /nfs/dbraw/zinc/32/03/51/358320351.db2.gz JKRQHHAAUIANML-UHFFFAOYSA-N 0 0 260.297 1.087 50 30 CDEARN C#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000034916028 358649335 /nfs/dbraw/zinc/64/93/35/358649335.db2.gz IUCPRXPZEPAQBV-GFCCVEGCSA-N 0 0 256.305 1.097 50 30 CDEARN N#Cc1ccc(NCCNC(=O)c2cccc(F)c2)nc1 ZINC000024985047 359675394 /nfs/dbraw/zinc/67/53/94/359675394.db2.gz SPRSXFUCRNEPAF-UHFFFAOYSA-N 0 0 284.294 1.934 50 30 CDEARN CC[C@](C)(CO)NC(=O)C(=O)Nc1cccc(C)c1C#N ZINC000408518922 359910501 /nfs/dbraw/zinc/91/05/01/359910501.db2.gz KGKCCYSEZIFUOM-OAHLLOKOSA-N 0 0 289.335 1.082 50 30 CDEARN O=c1[nH]cnc2[nH]c(NN=Cc3ccccc3Cl)nc21 ZINC000004947021 360574124 /nfs/dbraw/zinc/57/41/24/360574124.db2.gz IQUACOIYCSNWMM-UHFFFAOYSA-N 0 0 288.698 1.746 50 30 CDEARN CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1C ZINC000000035215 360629743 /nfs/dbraw/zinc/62/97/43/360629743.db2.gz TZBWTJUFPJXYFH-UHFFFAOYSA-N 0 0 272.308 1.632 50 30 CDEARN N#Cc1cccc(C(=O)NCC2(CO)CCOCC2)c1 ZINC000151593287 360689279 /nfs/dbraw/zinc/68/92/79/360689279.db2.gz OYHPXKORBNBRNN-UHFFFAOYSA-N 0 0 274.320 1.077 50 30 CDEARN Cc1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000001602487 361574791 /nfs/dbraw/zinc/57/47/91/361574791.db2.gz QQEHNFXDLPBZSJ-UHFFFAOYSA-N 0 0 277.349 1.813 50 30 CDEARN C=CCOC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000020725084 361582510 /nfs/dbraw/zinc/58/25/10/361582510.db2.gz AJAASEKCHQRAEQ-INIZCTEOSA-N 0 0 276.380 1.372 50 30 CDEARN C#CCNC(=O)c1cc(OC)cc(Br)c1OC ZINC000026262458 364805151 /nfs/dbraw/zinc/80/51/51/364805151.db2.gz MDNCANQKDUTQQY-UHFFFAOYSA-N 0 0 298.136 1.829 50 30 CDEARN N#Cc1cccc(S(=O)(=O)NCc2cccnc2)c1 ZINC000005120559 364824604 /nfs/dbraw/zinc/82/46/04/364824604.db2.gz BPGNMCXSYFKGEO-UHFFFAOYSA-N 0 0 273.317 1.432 50 30 CDEARN C=CC[C@@H](CO)NS(=O)(=O)c1cc(C)c(Cl)s1 ZINC000188179175 365078425 /nfs/dbraw/zinc/07/84/25/365078425.db2.gz IRKRZQQSXQQTCO-QMMMGPOBSA-N 0 0 295.813 1.925 50 30 CDEARN C#CCN1CCN(CCOc2ccc([N+](=O)[O-])cc2)CC1 ZINC000089944922 366975849 /nfs/dbraw/zinc/97/58/49/366975849.db2.gz LMBCNNKCFAJELW-UHFFFAOYSA-N 0 0 289.335 1.224 50 30 CDEARN CC(=NOCC(=O)NC1CCCCCC1)c1cnn(C)c1 ZINC000252477479 367548433 /nfs/dbraw/zinc/54/84/33/367548433.db2.gz 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/nfs/dbraw/zinc/85/36/40/374853640.db2.gz GVHTYUVAKDBQCD-RYUDHWBXSA-N 0 0 280.372 1.989 50 30 CDEARN N#Cc1ncn(C[C@H](O)CO[C@@H]2CCCc3ccccc32)n1 ZINC000095438906 374939406 /nfs/dbraw/zinc/93/94/06/374939406.db2.gz XIBUBIVPDLNXBX-DZGCQCFKSA-N 0 0 298.346 1.605 50 30 CDEARN C#CC[C@H](CC)NC(=O)N(C)C[C@@H]1CCC[C@@H]1O ZINC000095438107 374939544 /nfs/dbraw/zinc/93/95/44/374939544.db2.gz MAZVVUVPUFSXMQ-AVGNSLFASA-N 0 0 252.358 1.591 50 30 CDEARN CCOc1ccc2c(c1)CCCN2S(=O)(=O)CC#N ZINC000095439690 374941729 /nfs/dbraw/zinc/94/17/29/374941729.db2.gz VXRUQGMUOWXTFX-UHFFFAOYSA-N 0 0 280.349 1.691 50 30 CDEARN Cc1ccn(CC(=O)N2CCC(C)CC2)c(=O)c1C#N ZINC000095972093 375044300 /nfs/dbraw/zinc/04/43/00/375044300.db2.gz QFQBQCGFHLNDHE-UHFFFAOYSA-N 0 0 273.336 1.287 50 30 CDEARN C[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)[C@@H](C)CO1 ZINC000028058048 375118300 /nfs/dbraw/zinc/11/83/00/375118300.db2.gz JDLLDXDHKPYDDU-QWRGUYRKSA-N 0 0 280.349 1.356 50 30 CDEARN CN(c1cc(C#N)ccn1)[C@@H]1CCCN(c2cccnn2)C1 ZINC000283781597 375124038 /nfs/dbraw/zinc/12/40/38/375124038.db2.gz QLBSULJWCQEWNU-CQSZACIVSA-N 0 0 294.362 1.848 50 30 CDEARN Fc1ccc(-c2n[nH]cc2C=NN2CCOCC2)cc1 ZINC000254700794 375336456 /nfs/dbraw/zinc/33/64/56/375336456.db2.gz MTFSCSITKSQKBJ-UHFFFAOYSA-N 0 0 274.299 1.882 50 30 CDEARN Cc1nn(C[C@@H](O)c2ccccc2F)c(=O)c(C#N)c1C ZINC000028915533 375347810 /nfs/dbraw/zinc/34/78/10/375347810.db2.gz LLSBUGLYHYRTLM-CQSZACIVSA-N 0 0 287.294 1.605 50 30 CDEARN C[C@H]1C[C@H]1C(=O)OCC(=O)Nc1ccccc1C#N ZINC000003219547 375591189 /nfs/dbraw/zinc/59/11/89/375591189.db2.gz CDSJLNQNFUEZRM-GXSJLCMTSA-N 0 0 258.277 1.696 50 30 CDEARN O=C1CC(c2ccccc2)CC(=O)C1=CN1CCOCC1 ZINC000003256211 375605689 /nfs/dbraw/zinc/60/56/89/375605689.db2.gz AOIUOVDKCJNPEE-UHFFFAOYSA-N 0 0 285.343 1.918 50 30 CDEARN C#CCNC(=O)[C@H](C)N(C)Cc1ccc(Br)o1 ZINC000030973995 375707496 /nfs/dbraw/zinc/70/74/96/375707496.db2.gz HUHATUKWVLMCTA-VIFPVBQESA-N 0 0 299.168 1.612 50 30 CDEARN Cc1cc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)no1 ZINC000031657072 375811378 /nfs/dbraw/zinc/81/13/78/375811378.db2.gz VXZVEWVEECAEIP-UHFFFAOYSA-N 0 0 291.332 1.675 50 30 CDEARN C=CCNC(=O)N[C@@H]1OC(=O)c2c1ccc(OC)c2OC ZINC000004028870 375849227 /nfs/dbraw/zinc/84/92/27/375849227.db2.gz IYIVCABIQHUMPU-GFCCVEGCSA-N 0 0 292.291 1.358 50 30 biogenic CDEARN COc1ccc(C=NNc2ncnc3[nH]cnc32)c(OC)c1 ZINC000004106459 375874857 /nfs/dbraw/zinc/87/48/57/375874857.db2.gz KGNNJNQAYSIWSF-KPSZGOFPSA-N 0 0 298.306 1.816 50 30 CDEARN CC(=O)NCC(=O)N[C@@H](C#N)c1cccc(Cl)c1 ZINC000087273609 377005237 /nfs/dbraw/zinc/00/52/37/377005237.db2.gz LBKOIYIHVXTLFV-NSHDSACASA-N 0 0 265.700 1.157 50 30 CDEARN COC(=O)c1ccc(NC(=O)c2c(C)onc2C#N)cc1 ZINC000001383451 377358561 /nfs/dbraw/zinc/35/85/61/377358561.db2.gz FTMTWDWNBOPZJV-UHFFFAOYSA-N 0 0 285.259 1.894 50 30 CDEARN C=C(Br)Cn1ccnc1S(C)(=O)=O ZINC000076092616 377459349 /nfs/dbraw/zinc/45/93/49/377459349.db2.gz YBVVTADSFHIJJC-UHFFFAOYSA-N 0 0 265.132 1.195 50 30 CDEARN Cc1[nH]c2ccccc2c1C=NN1CC(=O)NC1=O ZINC000245263876 378022046 /nfs/dbraw/zinc/02/20/46/378022046.db2.gz BILOIZLFHCATCB-UHFFFAOYSA-N 0 0 256.265 1.362 50 30 CDEARN CNC(=S)NN=Cc1cc2ccccc2[nH]c1=O ZINC000245263844 378022154 /nfs/dbraw/zinc/02/21/54/378022154.db2.gz BETUNJRFCVHNLR-UHFFFAOYSA-N 0 0 260.322 1.368 50 30 CDEARN CCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000000514940 169660046 /nfs/dbraw/zinc/66/00/46/169660046.db2.gz JAOWDPTVXWTAAA-UHFFFAOYSA-N 0 0 276.256 1.546 50 30 CDEARN Cc1cc(C#N)nc(N(CCCO)CC(C)(C)C)n1 ZINC000281124164 195112639 /nfs/dbraw/zinc/11/26/39/195112639.db2.gz HWMZNRWUSIAGDE-UHFFFAOYSA-N 0 0 262.357 1.892 50 30 CDEARN N#Cc1cccc(Cn2nnn(-c3cccs3)c2=O)c1 ZINC000010814805 260042186 /nfs/dbraw/zinc/04/21/86/260042186.db2.gz ARTHLUDPMDDBGQ-UHFFFAOYSA-N 0 0 283.316 1.410 50 30 CDEARN Cc1cc(C)c(CNc2nccc(C#N)c2[N+](=O)[O-])c(=O)[nH]1 ZINC000095414800 184972859 /nfs/dbraw/zinc/97/28/59/184972859.db2.gz LBUBTMRDTQDYSV-UHFFFAOYSA-N 0 0 299.290 1.779 50 30 CDEARN N#Cc1cccc(Cl)c1NC1CCN(CC(N)=O)CC1 ZINC000096429114 390518397 /nfs/dbraw/zinc/51/83/97/390518397.db2.gz XSTIZURTKAEBJA-UHFFFAOYSA-N 0 0 292.770 1.573 50 30 CDEARN C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc(C#N)n1 ZINC000014143023 390469188 /nfs/dbraw/zinc/46/91/88/390469188.db2.gz JXAGMXQQEHBWSO-SNVBAGLBSA-N 0 0 267.292 1.128 50 30 CDEARN CC(=O)N[C@H](C(=O)Nc1ccc(C#N)cc1)C(C)C ZINC000012944789 391463014 /nfs/dbraw/zinc/46/30/14/391463014.db2.gz QTMCICPGIPXUPP-ZDUSSCGKSA-N 0 0 259.309 1.657 50 30 CDEARN CC[C@@H](O)Cn1nc(C)nc1-c1cc(C#N)cn1C ZINC000096151069 393163810 /nfs/dbraw/zinc/16/38/10/393163810.db2.gz HYDYYKVKJGZZTJ-LLVKDONJSA-N 0 0 259.313 1.235 50 30 CDEARN N#Cc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cn1 ZINC000094132923 135083180 /nfs/dbraw/zinc/08/31/80/135083180.db2.gz WCOROGFRWCGAIT-UHFFFAOYSA-N 0 0 293.330 1.311 50 30 CDEARN C=CCN(CC=C)C1=NS(=O)(=O)c2ccccc21 ZINC000004105779 169932481 /nfs/dbraw/zinc/93/24/81/169932481.db2.gz NBQKKJAMYDOMOH-UHFFFAOYSA-N 0 0 262.334 1.810 50 30 CDEARN NC(=O)c1cccc2c1-c1ccccc1C2N=NC(N)=S ZINC000004574564 169985488 /nfs/dbraw/zinc/98/54/88/169985488.db2.gz TWOXGNJYJQXXGI-AQTBWJFISA-N 0 0 296.355 1.763 50 30 CDEARN CC1=NN(C(=O)CC#N)[C@@](O)(c2ccc(F)cc2)C1 ZINC000004810635 170021306 /nfs/dbraw/zinc/02/13/06/170021306.db2.gz JKLCIRGQNXJDMB-ZDUSSCGKSA-N 0 0 261.256 1.493 50 30 CDEARN Cc1[nH][nH]c(=O)c1[C@@H](c1cccnc1)C(C#N)C#N ZINC000005276872 170082170 /nfs/dbraw/zinc/08/21/70/170082170.db2.gz AKLJGXAHECGFKT-LBPRGKRZSA-N 0 0 253.265 1.614 50 30 CDEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1ccncc1 ZINC000005895886 170151559 /nfs/dbraw/zinc/15/15/59/170151559.db2.gz DNSWTCNCTPYTKD-RVDMUPIBSA-N 0 0 275.333 1.784 50 30 CDEARN C=CCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccncc1 ZINC000006708253 170231168 /nfs/dbraw/zinc/23/11/68/170231168.db2.gz UJDPBGLHICNPKJ-CYBMUJFWSA-N 0 0 297.318 1.691 50 30 CDEARN Cc1nn(C)c(C)c1NC(=O)COc1ccc(C#N)cc1 ZINC000006840988 170248355 /nfs/dbraw/zinc/24/83/55/170248355.db2.gz NLXHICMKGWNWHD-UHFFFAOYSA-N 0 0 284.319 1.926 50 30 CDEARN COC(=O)c1ccc(Cn2nc(C)c(C)c(C#N)c2=O)o1 ZINC000007384561 170281784 /nfs/dbraw/zinc/28/17/84/170281784.db2.gz KXDZEEKFWAOJOX-UHFFFAOYSA-N 0 0 287.275 1.160 50 30 CDEARN N#Cc1cc([N+](=O)[O-])cn(CC(=O)Nc2ccccc2)c1=O ZINC000007534470 170289786 /nfs/dbraw/zinc/28/97/86/170289786.db2.gz RYTKATCQIIZAOX-UHFFFAOYSA-N 0 0 298.258 1.267 50 30 CDEARN O=C(/C=C/c1cccnc1)c1cccc(-n2cnnn2)c1 ZINC000007586201 170291493 /nfs/dbraw/zinc/29/14/93/170291493.db2.gz XRTBMPAXQLKWTF-VOTSOKGWSA-N 0 0 277.287 1.953 50 30 CDEARN CCn1cc(C#N)c(=O)n(CCOc2ccc(C)cc2)c1=O ZINC000010851391 170412261 /nfs/dbraw/zinc/41/22/61/170412261.db2.gz OUNNPNSPNUAGBB-UHFFFAOYSA-N 0 0 299.330 1.289 50 30 CDEARN COc1ccccc1CC(=N)NOC(=O)c1ccco1 ZINC000013634352 170570922 /nfs/dbraw/zinc/57/09/22/170570922.db2.gz LGYFBMFFFILMLV-UHFFFAOYSA-N 0 0 274.276 1.960 50 30 CDEARN N=C(NOC(=O)c1ccc(F)cc1)c1cnn2cccnc12 ZINC000013644262 170572539 /nfs/dbraw/zinc/57/25/39/170572539.db2.gz GCMAFBCBTHHVRM-UHFFFAOYSA-N 0 0 299.265 1.346 50 30 CDEARN Cn1c(SCc2ccccc2C#N)nc2c1nc[nH]c2=O ZINC000020427950 171193274 /nfs/dbraw/zinc/19/32/74/171193274.db2.gz XRTKGYCXWCWEIQ-UHFFFAOYSA-N 0 0 297.343 1.821 50 30 CDEARN C#CCNC(=O)c1ccc(OC)c(Br)c1 ZINC000021903394 171336832 /nfs/dbraw/zinc/33/68/32/171336832.db2.gz XTIPWAQEWGALCX-UHFFFAOYSA-N 0 0 268.110 1.821 50 30 CDEARN CCc1[nH]c(C(=O)OCC#N)c(C)c1C(=O)OC ZINC000022313555 171384773 /nfs/dbraw/zinc/38/47/73/171384773.db2.gz JRPHZPCDICQAIW-UHFFFAOYSA-N 0 0 250.254 1.353 50 30 CDEARN C#CCNC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc32)C1 ZINC000022761289 171397621 /nfs/dbraw/zinc/39/76/21/171397621.db2.gz HEMZEOZUSMZZLA-CQSZACIVSA-N 0 0 292.338 1.942 50 30 CDEARN C=CCNc1nc(C(=O)O[C@H]2C[C@H](C)OC2=O)cs1 ZINC000025527099 171460105 /nfs/dbraw/zinc/46/01/05/171460105.db2.gz ZHQORRLQUFARHB-CBAPKCEASA-N 0 0 282.321 1.602 50 30 CDEARN N#Cc1ncn(Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)n1 ZINC000031848199 171649456 /nfs/dbraw/zinc/64/94/56/171649456.db2.gz ZUTURZZKCJZFBX-UHFFFAOYSA-N 0 0 297.234 1.156 50 30 CDEARN CCN(CCC#N)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000032128318 171714228 /nfs/dbraw/zinc/71/42/28/171714228.db2.gz ZCDUGODHPIMIDX-UHFFFAOYSA-N 0 0 282.365 1.928 50 30 CDEARN CCS(=O)(=O)CCNc1cccc(F)c1C#N ZINC000037371198 173160117 /nfs/dbraw/zinc/16/01/17/173160117.db2.gz JRYOZMKCZCVNBS-UHFFFAOYSA-N 0 0 256.302 1.544 50 30 CDEARN CC(=O)N1CC[C@@H](COS(=O)(=O)c2ccc(C)cc2)C1 ZINC000079436868 177490387 /nfs/dbraw/zinc/49/03/87/177490387.db2.gz RYSBQSLRPRNTEY-CYBMUJFWSA-N 0 0 297.376 1.569 50 30 CDEARN COc1ccc2nnc3nc(C#N)c(C#N)n3c2c1 ZINC000001409197 278005104 /nfs/dbraw/zinc/00/51/04/278005104.db2.gz IYQUGPABWCPBCX-UHFFFAOYSA-N 0 0 250.221 1.029 50 30 CDEARN CN1c2ccccc2C(=NN2C(=O)CSC2=S)C1=O ZINC000005554625 290319078 /nfs/dbraw/zinc/31/90/78/290319078.db2.gz FTVCRNFHPYKWIQ-JLHYYAGUSA-N 0 0 291.357 1.227 50 30 CDEARN Cc1nn(C)c(C)c1[C@H]1Nc2ccccc2C(=O)N1O ZINC000000373410 302780115 /nfs/dbraw/zinc/78/01/15/302780115.db2.gz RGSNLKUSSKHXDK-ZDUSSCGKSA-N 0 0 272.308 1.993 50 30 CDEARN N#C[C@H]1COCCN1C(=O)c1c(F)c(F)cc(F)c1F ZINC000098019168 303170180 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/nfs/dbraw/zinc/57/43/81/528574381.db2.gz IMFJCQUHLHCPEA-AWEZNQCLSA-N 0 0 293.342 1.632 50 30 CDEARN N#Cc1cnn(CCN2CCC[C@H]2c2noc(C3CC3)n2)c1 ZINC000084335655 545553834 /nfs/dbraw/zinc/55/38/34/545553834.db2.gz TUMKVDXAQOQBMJ-ZDUSSCGKSA-N 0 0 298.350 1.852 50 30 CDEARN CCOC(=O)c1nn(-c2cccc(C)c2)c(=O)c(C#N)c1C ZINC000013941752 567903150 /nfs/dbraw/zinc/90/31/50/567903150.db2.gz QIWOKJDHPKSBLR-UHFFFAOYSA-N 0 0 297.314 1.898 50 30 CDEARN Cc1nc(S(=O)(=O)N[C@]2(C#N)CCC[C@H](C)C2)c[nH]1 ZINC000097164244 567905363 /nfs/dbraw/zinc/90/53/63/567905363.db2.gz VOOOKNNOGLDGSZ-JOYOIKCWSA-N 0 0 282.369 1.469 50 30 CDEARN CC[C@H](CO)NC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000102884200 844627638 /nfs/dbraw/zinc/62/76/38/844627638.db2.gz WLKVVMWJLFYLQB-MRVPVSSYSA-N 0 0 279.723 1.877 50 30 CDEARN Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(C)cc1)C(C#N)C#N ZINC000101007505 843492413 /nfs/dbraw/zinc/49/24/13/843492413.db2.gz MRIPGWVVTBYFNU-KGLIPLIRSA-N 0 0 266.304 1.864 50 30 CDEARN CC#CC(=O)N1CCC[C@H](CCC(=O)N2CCCC2)C1 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CN1C[C@@]2(CCCN(C(=O)c3ccc(C#N)cc3)C2)OC1=O ZINC000072135469 176322372 /nfs/dbraw/zinc/32/23/72/176322372.db2.gz MFFZQTKCDUIRES-MRXNPFEDSA-N 0 0 299.330 1.615 50 30 CDEARN C[C@@H]1Cc2ccccc2N1S(=O)(=O)N(C)CCC#N ZINC000032804217 260146250 /nfs/dbraw/zinc/14/62/50/260146250.db2.gz QUWGFTKKWJLSGK-LLVKDONJSA-N 0 0 279.365 1.528 50 30 CDEARN CCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=N ZINC000004898523 276058697 /nfs/dbraw/zinc/05/86/97/276058697.db2.gz RABSUPGGTBBTCT-UHFFFAOYSA-N 0 0 279.303 1.410 50 30 aggregator CDEARN CCOC(=O)c1sc(-n2ncc(C#N)c2N)nc1C ZINC000004513171 276304835 /nfs/dbraw/zinc/30/48/35/276304835.db2.gz OCGAYRUTRRQDLJ-UHFFFAOYSA-N 0 0 277.309 1.268 50 30 CDEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCCCO2)c1 ZINC000020910015 277310419 /nfs/dbraw/zinc/31/04/19/277310419.db2.gz IHYKHPCCMJDCFB-UHFFFAOYSA-N 0 0 273.332 1.977 50 30 CDEARN Fc1ccccc1NC(=S)NN=Cc1cc[nH]n1 ZINC000000077274 294771078 /nfs/dbraw/zinc/77/10/78/294771078.db2.gz PJJIZAOAUYWVFV-VGOFMYFVSA-N 0 0 263.301 1.869 50 30 CDEARN N#C[C@H]1COCCN1C(=O)[C@H]1SCCc2sccc21 ZINC000089885367 294849508 /nfs/dbraw/zinc/84/95/08/294849508.db2.gz RGSOTLWCDUTOES-CABZTGNLSA-N 0 0 294.401 1.829 50 30 CDEARN N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccc(F)cc1 ZINC000015321034 303173934 /nfs/dbraw/zinc/17/39/34/303173934.db2.gz OPDIJHIQXWIEDQ-UBHSHLNASA-N 0 0 298.277 1.014 50 30 CDEARN CC[C@@H](NC(=O)c1cc(C#N)c[nH]1)c1ncnn1CC ZINC000534640812 328336096 /nfs/dbraw/zinc/33/60/96/328336096.db2.gz ODWLOVPHMUVUQU-SNVBAGLBSA-N 0 0 272.312 1.379 50 30 CDEARN C#CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C ZINC000049084212 328343425 /nfs/dbraw/zinc/34/34/25/328343425.db2.gz MYJUZXMBLANMGR-UHFFFAOYSA-N 0 0 274.711 1.592 50 30 CDEARN C=CCCOC(=O)[C@@H](C)NC(=O)c1cccs1 ZINC000084098974 483244828 /nfs/dbraw/zinc/24/48/28/483244828.db2.gz XHUFMQQYVIZQIM-SECBINFHSA-N 0 0 253.323 1.986 50 30 CDEARN C=CC[C@H](CC)NC(=O)NCc1ncnn1CC ZINC000252494054 534372455 /nfs/dbraw/zinc/37/24/55/534372455.db2.gz NJWNVAFAFBYMAT-JTQLQIEISA-N 0 0 251.334 1.452 50 30 CDEARN CC(C)C(=O)Nc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143973 527532883 /nfs/dbraw/zinc/53/28/83/527532883.db2.gz TUDMNIBRVGDVDG-UHFFFAOYSA-N 0 0 297.318 1.627 50 30 CDEARN C=CCN(C(=O)Cn1cnc(C#N)n1)c1ccccc1 ZINC000012937593 527536843 /nfs/dbraw/zinc/53/68/43/527536843.db2.gz SABXQHXMFRCJOD-UHFFFAOYSA-N 0 0 267.292 1.369 50 30 CDEARN C=CCNC(=O)[C@@H](C)N(C)Cc1cc(C2CC2)n[nH]1 ZINC001704348426 1177697291 /nfs/dbraw/zinc/69/72/91/1177697291.db2.gz UZEGWDIAVPQSET-SNVBAGLBSA-N 0 0 262.357 1.410 50 30 CDEARN CCOC(=O)C[C@H]1COCC[C@]1(C#N)C(=O)OCC ZINC000261508574 738733890 /nfs/dbraw/zinc/73/38/90/738733890.db2.gz UTJKPDKUJJGCAU-GXFFZTMASA-N 0 0 269.297 1.049 50 30 CDEARN Cc1ccc(Cl)c(S(=O)(=O)N(C)CC#N)c1 ZINC000096502817 230385467 /nfs/dbraw/zinc/38/54/67/230385467.db2.gz SBTVCHJOOKQBDS-UHFFFAOYSA-N 0 0 258.730 1.793 50 30 CDEARN Cc1nn(CCOc2cccc(C#N)c2)c(C)c1CCO ZINC000095939574 185035128 /nfs/dbraw/zinc/03/51/28/185035128.db2.gz QNQKRZXTCGZFEF-UHFFFAOYSA-N 0 0 285.347 1.985 50 30 CDEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCN(C2CC2)CC1 ZINC000095956203 185042266 /nfs/dbraw/zinc/04/22/66/185042266.db2.gz PKZGBVWJRVEERE-CYBMUJFWSA-N 0 0 299.374 1.632 50 30 CDEARN C#CCNC(=O)N1CCO[C@@H](CCc2ccccc2)C1 ZINC000096013764 185065564 /nfs/dbraw/zinc/06/55/64/185065564.db2.gz GKSKYEHLHOLDAV-HNNXBMFYSA-N 0 0 272.348 1.663 50 30 CDEARN C=CC[C@@H](CC)NC(=O)NCc1nc(C(F)(F)F)n[nH]1 ZINC000252501332 342383937 /nfs/dbraw/zinc/38/39/37/342383937.db2.gz UEFQVHSVAGMTSY-SSDOTTSWSA-N 0 0 291.277 1.977 50 30 CDEARN Cc1nn2c(nnc(C#N)c2N)c1-c1ccc(F)cc1 ZINC000100132575 282306574 /nfs/dbraw/zinc/30/65/74/282306574.db2.gz ZESNXDOBONVFCA-UHFFFAOYSA-N 0 0 268.255 1.523 50 30 CDEARN CNC(=O)C[C@H](C)N(C)C(=O)Nc1ccc(C#N)cc1F ZINC000097546462 185626478 /nfs/dbraw/zinc/62/64/78/185626478.db2.gz ZGIKXMJHRBFFDY-VIFPVBQESA-N 0 0 292.314 1.686 50 30 CDEARN C#C[C@@H](C)OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000097598448 185635569 /nfs/dbraw/zinc/63/55/69/185635569.db2.gz MTNVALLFLXCTOR-SECBINFHSA-N 0 0 264.277 1.891 50 30 CDEARN C=CC[C@]1(C(=O)[O-])CCC[N@H+](CCC(=O)N2CCCC2)C1 ZINC000092003557 180304427 /nfs/dbraw/zinc/30/44/27/180304427.db2.gz BYFQVYUCRXHNFU-INIZCTEOSA-N 0 0 294.395 1.742 50 30 CDEARN Cc1ccc([C@@H](C#N)CN2CC[C@@H](C(N)=O)C2)cc1 ZINC000583652041 366019649 /nfs/dbraw/zinc/01/96/49/366019649.db2.gz YTOHMRINKLPAKR-KGLIPLIRSA-N 0 0 257.337 1.409 50 30 CDEARN CON=Cc1ccc(C(=O)NCCNC(=O)C(C)C)cc1 ZINC000250699978 366085679 /nfs/dbraw/zinc/08/56/79/366085679.db2.gz SJAAYNKBUSBKBZ-UHFFFAOYSA-N 0 0 291.351 1.169 50 30 CDEARN N#Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1C#N ZINC000004133128 283111457 /nfs/dbraw/zinc/11/14/57/283111457.db2.gz SQJCBBDYGBLGAY-UHFFFAOYSA-N 0 0 258.237 1.175 50 30 CDEARN CC(=O)C1=C(O)C(=O)N(C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000291108 355902646 /nfs/dbraw/zinc/90/26/46/355902646.db2.gz WSDLJUWEJKDBBS-LLVKDONJSA-N 0 0 276.248 1.509 50 30 CDEARN C=CCN1C(=O)CN(c2ccc(OC)cc2)C1=S ZINC000002799109 355981840 /nfs/dbraw/zinc/98/18/40/355981840.db2.gz HFEWYWYNNWDLGS-UHFFFAOYSA-N 0 0 262.334 1.815 50 30 CDEARN CCNC(=S)N/N=C/c1ccc(O)c(OC)c1 ZINC000002390779 355969174 /nfs/dbraw/zinc/96/91/74/355969174.db2.gz UCYDAMNRRKUSTL-NTUHNPAUSA-N 0 0 253.327 1.219 50 30 CDEARN C=CCn1cnc2c(nnn2Cc2ccccc2)c1=O ZINC000036646191 356244928 /nfs/dbraw/zinc/24/49/28/356244928.db2.gz PFFSIIZEGDFPAX-UHFFFAOYSA-N 0 0 267.292 1.222 50 30 CDEARN C=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O ZINC000004341808 356304242 /nfs/dbraw/zinc/30/42/42/356304242.db2.gz IWJWSUIBHHCNET-UHFFFAOYSA-N 0 0 287.710 1.817 50 30 CDEARN C=CCc1c(C)nc(N2CCSCC2)[nH]c1=O ZINC000013468230 356346768 /nfs/dbraw/zinc/34/67/68/356346768.db2.gz PTISLMZIZXHYNI-UHFFFAOYSA-N 0 0 251.355 1.360 50 30 CDEARN Cc1ccc(NC(=O)NCCCc2[nH]nc(N)c2C#N)cc1 ZINC000032824201 356381788 /nfs/dbraw/zinc/38/17/88/356381788.db2.gz PFFOYEAGCFJQCI-UHFFFAOYSA-N 0 0 298.350 1.926 50 30 CDEARN CCOc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1 ZINC000015587623 356420899 /nfs/dbraw/zinc/42/08/99/356420899.db2.gz SCPKNCNCZYKCFN-OQLLNIDSSA-N 0 0 272.308 1.923 50 30 CDEARN N#Cc1ccc(OCn2nnc3ccccc3c2=O)cc1 ZINC000003361183 283183733 /nfs/dbraw/zinc/18/37/33/283183733.db2.gz IJQTYRYZAABYAS-UHFFFAOYSA-N 0 0 278.271 1.700 50 30 CDEARN Cc1cc(C)cc(-n2ncc3c2ncn(CC#N)c3=O)c1 ZINC000022877773 356622860 /nfs/dbraw/zinc/62/28/60/356622860.db2.gz SIZVSLOYRLIEQV-UHFFFAOYSA-N 0 0 279.303 1.723 50 30 CDEARN Cc1ccc(C)n1CCN1CCN(C(=O)CC#N)CC1 ZINC000025158538 356668735 /nfs/dbraw/zinc/66/87/35/356668735.db2.gz MYXUGUAAXXZJAA-UHFFFAOYSA-N 0 0 274.368 1.163 50 30 CDEARN CN(CCC#N)S(=O)(=O)N(C)Cc1ccccc1 ZINC000028082789 356717589 /nfs/dbraw/zinc/71/75/89/356717589.db2.gz FEVZROBIOPMXBM-UHFFFAOYSA-N 0 0 267.354 1.209 50 30 CDEARN COc1ccc(O[C@@H](C)C(=O)Nc2nc[nH]n2)cc1 ZINC000004384547 356815761 /nfs/dbraw/zinc/81/57/61/356815761.db2.gz FNEZQOFQEMNJKT-QMMMGPOBSA-N 0 0 262.269 1.869 50 30 CDEARN Cc1[nH][nH]c(=O)c1[C@H](c1cccc(O)c1)C(C#N)C#N ZINC000100548564 356786557 /nfs/dbraw/zinc/78/65/57/356786557.db2.gz UZUDAODOFGXTHK-QWHCGFSZSA-N 0 0 268.276 1.261 50 30 CDEARN CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@@H]21 ZINC000043760966 363571754 /nfs/dbraw/zinc/57/17/54/363571754.db2.gz HQTCRHINASMQOA-XNBXPENISA-N 0 0 264.277 1.239 50 30 CDEARN N=C(NOC(=O)c1ccccc1Cl)c1ncon1 ZINC000013633641 357216167 /nfs/dbraw/zinc/21/61/67/357216167.db2.gz WEUXMDZSMVLHLK-UHFFFAOYSA-N 0 0 266.644 1.200 50 30 CDEARN COC(=O)[C@@H]1[C@@H](O)CCCN1Cc1ccc(F)cc1C#N ZINC000189608725 357277271 /nfs/dbraw/zinc/27/72/71/357277271.db2.gz CPYRVTHSBVZOMX-KBPBESRZSA-N 0 0 292.310 1.196 50 30 CDEARN C[C@@H](N1CCN(c2nccnc2C#N)CC1)C(F)(F)F ZINC000096453775 357476195 /nfs/dbraw/zinc/47/61/95/357476195.db2.gz XBUSODJGVSAZAX-SECBINFHSA-N 0 0 285.273 1.421 50 30 CDEARN C#CCN1CCN(c2noc(-c3ccccc3)n2)CC1 ZINC000097096551 357954094 /nfs/dbraw/zinc/95/40/94/357954094.db2.gz FEPWQUSKLIEQNR-UHFFFAOYSA-N 0 0 268.320 1.492 50 30 CDEARN N#Cc1ccc(NCCC(=O)NCc2ccccn2)cn1 ZINC000195567205 358566258 /nfs/dbraw/zinc/56/62/58/358566258.db2.gz QZFHCHGTKYMELD-UHFFFAOYSA-N 0 0 281.319 1.467 50 30 CDEARN CC(N[C@H](CO)C(C)C)=C1C(=O)CC(C)(C)CC1=O ZINC000100228329 358823183 /nfs/dbraw/zinc/82/31/83/358823183.db2.gz VMWMSEAVTMQZDF-LLVKDONJSA-N 0 0 267.369 1.825 50 30 CDEARN COc1cccc(C=NCCCc2c[nH][nH]c2=O)c1O ZINC000100241906 358824156 /nfs/dbraw/zinc/82/41/56/358824156.db2.gz SKXUUBHHPYGAQI-UXYFDLPDSA-N 0 0 275.308 1.332 50 30 CDEARN Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(F)cc1)C(C#N)C#N ZINC000100368855 358828568 /nfs/dbraw/zinc/82/85/68/358828568.db2.gz PUJNYLQNVAXEBZ-STQMWFEESA-N 0 0 270.267 1.695 50 30 CDEARN CCn1nnnc1SCc1cc(C#N)ccc1F ZINC000014183117 358910235 /nfs/dbraw/zinc/91/02/35/358910235.db2.gz VKCAQWAJTUWFHI-UHFFFAOYSA-N 0 0 263.301 1.996 50 30 CDEARN N#Cc1ccnc(CN2CCCn3nc(CO)cc3C2)c1 ZINC000217155676 359192761 /nfs/dbraw/zinc/19/27/61/359192761.db2.gz SGKFBZUIQQAUIT-UHFFFAOYSA-N 0 0 283.335 1.048 50 30 CDEARN C=CCNC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O ZINC000002817552 359203758 /nfs/dbraw/zinc/20/37/58/359203758.db2.gz OWFPLULTAIGOFH-UHFFFAOYSA-N 0 0 296.392 1.317 50 30 CDEARN C#CCN(C(=O)c1ccc(N2CCCC2)nn1)C1CC1 ZINC000274010536 363694189 /nfs/dbraw/zinc/69/41/89/363694189.db2.gz GPYCUKCKYSIOKH-UHFFFAOYSA-N 0 0 270.336 1.315 50 30 CDEARN C=CCn1c(=S)[nH]nc1[C@@H]1CCS(=O)(=O)C1 ZINC000004218419 360776405 /nfs/dbraw/zinc/77/64/05/360776405.db2.gz WNAUSXGJJVMFHZ-SSDOTTSWSA-N 0 0 259.356 1.029 50 30 CDEARN C=CCNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1 ZINC000011840113 361260807 /nfs/dbraw/zinc/26/08/07/361260807.db2.gz DBCMWBCVKDMOPE-CYBMUJFWSA-N 0 0 290.338 1.867 50 30 CDEARN C=CCn1c(SCCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000002072307 361493031 /nfs/dbraw/zinc/49/30/31/361493031.db2.gz PGDLZOMMARIAMQ-UHFFFAOYSA-N 0 0 294.380 1.122 50 30 CDEARN COc1cncc(C#N)c1I ZINC000035270428 364015693 /nfs/dbraw/zinc/01/56/93/364015693.db2.gz JQINMVXYGGFTBP-UHFFFAOYSA-N 0 0 260.034 1.566 50 30 CDEARN N#Cc1cccnc1N1CCN(c2nccs2)CC1 ZINC000019483375 364134806 /nfs/dbraw/zinc/13/48/06/364134806.db2.gz CRGOTQUXPQUWSI-UHFFFAOYSA-N 0 0 271.349 1.736 50 30 CDEARN CC1CCC2(CC1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O ZINC000010219872 364607486 /nfs/dbraw/zinc/60/74/86/364607486.db2.gz MXVRPJVEWXANKK-MQYJIDSJSA-N 0 0 288.351 1.931 50 30 CDEARN O=S1(=O)CC[C@@H](/N=C\c2ccccc2Cl)C1 ZINC000102681630 364628647 /nfs/dbraw/zinc/62/86/47/364628647.db2.gz CTMWGJPCHIIGBY-QVASGMJFSA-N 0 0 257.742 1.946 50 30 CDEARN N#C[C@@H](c1ccccc1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000088523963 365409281 /nfs/dbraw/zinc/40/92/81/365409281.db2.gz PCASYVYUHZTWHC-RDJZCZTQSA-N 0 0 285.391 1.905 50 30 CDEARN COC[C@](C)(C#N)NC(=O)CCc1cccc([N+](=O)[O-])c1 ZINC000089901555 366961905 /nfs/dbraw/zinc/96/19/05/366961905.db2.gz YUMQVIRFWRFPCD-AWEZNQCLSA-N 0 0 291.307 1.572 50 30 CDEARN O=C1c2ccccc2C(=O)N1N=Cc1cccc(O)c1O ZINC000252462264 367468939 /nfs/dbraw/zinc/46/89/39/367468939.db2.gz RCRWAHFZMFASKL-UHFFFAOYSA-N 0 0 282.255 1.728 50 30 CDEARN N#Cc1cnn(-c2ccccc2)c1N=CN1CCOCC1 ZINC000252614928 368751517 /nfs/dbraw/zinc/75/15/17/368751517.db2.gz JNKAEZHVEALICS-UHFFFAOYSA-N 0 0 281.319 1.736 50 30 CDEARN O=C1c2ccccc2C(=O)N1N=Cc1ccccn1 ZINC000252626222 369396670 /nfs/dbraw/zinc/39/66/70/369396670.db2.gz QYPZLFYRCFTZES-UHFFFAOYSA-N 0 0 251.245 1.712 50 30 CDEARN O=C1CSC(=NN=Cc2ccccc2Cl)N1 ZINC000252630996 369821714 /nfs/dbraw/zinc/82/17/14/369821714.db2.gz VGMIBVXNWUYLHN-UHFFFAOYSA-N 0 0 253.714 1.893 50 30 CDEARN COc1ccccc1OCC#CCNC(=O)NC(C)C ZINC000090610419 374083509 /nfs/dbraw/zinc/08/35/09/374083509.db2.gz PABHIJGXBFOMDL-UHFFFAOYSA-N 0 0 276.336 1.785 50 30 CDEARN COc1cc(C=NN2CCOCC2)ccc1OCC#N ZINC000254317607 374186520 /nfs/dbraw/zinc/18/65/20/374186520.db2.gz APNBREIFTTWTIX-UHFFFAOYSA-N 0 0 275.308 1.264 50 30 CDEARN N#Cc1ncn(CC(=O)c2cc3ccccc3o2)n1 ZINC000012999468 374629379 /nfs/dbraw/zinc/62/93/79/374629379.db2.gz YOBJGCSHDJFVSW-UHFFFAOYSA-N 0 0 252.233 1.779 50 30 CDEARN N#Cc1ncn(CC(=O)c2ccc3c(c2)CCCC3)n1 ZINC000012933184 374616869 /nfs/dbraw/zinc/61/68/69/374616869.db2.gz XQJYAQLYTCBJRV-UHFFFAOYSA-N 0 0 266.304 1.911 50 30 CDEARN COc1nccc(N2CCC[C@@]3(CCOC3)C2)c1C#N 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C[C@@H](CC#N)C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000585101490 362038064 /nfs/dbraw/zinc/03/80/64/362038064.db2.gz YWDAAFGESNZBSM-WCQYABFASA-N 0 0 277.368 1.301 50 30 CDEARN N#Cc1cn(CC(=O)N2CCC[C@@H]3CCCC[C@H]32)nn1 ZINC000585133161 362058661 /nfs/dbraw/zinc/05/86/61/362058661.db2.gz XQDZKJIEEJBTNU-WCQYABFASA-N 0 0 273.340 1.331 50 30 CDEARN Cc1nccc([C@@H]2CCCN(c3cc(C#N)cnn3)C2)n1 ZINC000596082069 343220396 /nfs/dbraw/zinc/22/03/96/343220396.db2.gz GWMYRXRPPWNXJY-CYBMUJFWSA-N 0 0 280.335 1.831 50 30 CDEARN O=[N+]([O-])c1ccc(C=NNc2nc(O)cs2)cc1 ZINC000018007371 362159760 /nfs/dbraw/zinc/15/97/60/362159760.db2.gz CAWNRJMVCHPPDP-VZUCSPMQSA-N 0 0 264.266 1.148 50 30 CDEARN CN(C)c1cccc(C2C(C#N)(C#N)C2(C#N)C#N)c1 ZINC000000391375 282297883 /nfs/dbraw/zinc/29/78/83/282297883.db2.gz DVMHHJXWSRGAFL-UHFFFAOYSA-N 0 0 261.288 1.917 50 30 CDEARN Cc1nn2c(nnc(C#N)c2N)c1-c1ccc(F)cc1 ZINC000100224157 282308937 /nfs/dbraw/zinc/30/89/37/282308937.db2.gz IOSCNEWFVDGKFD-UHFFFAOYSA-N 0 0 268.255 1.693 50 30 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