smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1C(=O)N[C@@H](c2cccs2)C[C@@H]1c1cccs1 ZINC000000049122 368277489 /nfs/dbraw/zinc/27/74/89/368277489.db2.gz IVWPPTBECFOESB-HBNTYKKESA-N 0 3 288.397 3.294 40 30 CGEBHN COc1ccc(/C=C2/CCC[C@H](CN(C)C)C2=O)cc1 ZINC000031861569 286267276 /nfs/dbraw/zinc/26/72/76/286267276.db2.gz BZZVSTIKPGXTCG-QKXCFHHRSA-N 0 3 273.376 3.009 40 30 CGEBHN C#CC[C@@H](O)c1ccc(OC)c(OCc2ccccc2)c1 ZINC000006411770 170199613 /nfs/dbraw/zinc/19/96/13/170199613.db2.gz RPALFTMJFHWELC-MRXNPFEDSA-N 0 3 282.339 3.331 40 30 CGEBHN C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccs2)O1 ZINC000096056383 185077919 /nfs/dbraw/zinc/07/79/19/185077919.db2.gz FJUWDGNJHMVHCY-FVQBIDKESA-N 0 3 293.432 3.073 40 30 CGEBHN C#CC(C)(C)N1C[C@@H](C)[C@](O)(c2ccccc2)C[C@@H]1C ZINC000036023023 369006984 /nfs/dbraw/zinc/00/69/84/369006984.db2.gz IAAKUFFGGFOSEZ-VKJFTORMSA-N 0 3 271.404 3.016 40 30 CGEBHN Cc1ccc(/C=C2/CCC[C@H](CN(C)C)C2=O)cc1 ZINC000000174036 292040112 /nfs/dbraw/zinc/04/01/12/292040112.db2.gz QOCSMRCWFGVLHP-UVQBRAAOSA-N 0 3 257.377 3.309 40 30 CGEBHN CN(C)CCS/C(=N\c1ccccc1)n1cccc1 ZINC000017221121 273797390 /nfs/dbraw/zinc/79/73/90/273797390.db2.gz CMWKHVOKWXCYMG-NXVVXOECSA-N 0 3 273.405 3.319 40 30 CGEBHN CCN(CC)CC[C@](C)(C#N)c1cccc(OC)c1OC ZINC000001724389 368436069 /nfs/dbraw/zinc/43/60/69/368436069.db2.gz IANZFSNRGPYBKQ-QGZVFWFLSA-N 0 3 290.407 3.217 40 30 CGEBHN CN(C)/C=N/c1c2ccccc2nc2c1CCCC2 ZINC000018143082 368740427 /nfs/dbraw/zinc/74/04/27/368740427.db2.gz JJBUZCHGNWYIGM-GZTJUZNOSA-N 0 3 253.349 3.335 40 30 CGEBHN N#CC(Cc1cccs1)C(=O)Nc1ccc(F)cc1 ZINC000000419728 368362772 /nfs/dbraw/zinc/36/27/72/368362772.db2.gz HJNFPONWSPBBSE-SNVBAGLBSA-N 0 3 274.320 3.208 40 30 CGEBHN CCN(CC)CC[C@@](C)(C#N)c1cccc(OC)c1OC ZINC000002042809 368444397 /nfs/dbraw/zinc/44/43/97/368444397.db2.gz IANZFSNRGPYBKQ-KRWDZBQOSA-N 0 3 290.407 3.217 40 30 CGEBHN C=CCNCc1cc(Cl)c(OCC)c(OC)c1 ZINC000008253380 170327002 /nfs/dbraw/zinc/32/70/02/170327002.db2.gz QBGKAYOBPXMJAC-UHFFFAOYSA-N 0 3 255.745 3.023 40 30 CGEBHN COc1ccc(/C=C2/CCC[C@@H](CN(C)C)C2=O)cc1 ZINC000031861567 277398843 /nfs/dbraw/zinc/39/88/43/277398843.db2.gz BZZVSTIKPGXTCG-SZGZABIGSA-N 0 3 273.376 3.009 40 30 CGEBHN COc1ccc(NN=C(CCN(C)C)c2ccccc2)cc1 ZINC000005888806 524380695 /nfs/dbraw/zinc/38/06/95/524380695.db2.gz NVVCXRYJHHOTJE-CZIZESTLSA-N 0 3 297.402 3.463 40 30 CGEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(C)cc1)C2 ZINC000096214722 370208628 /nfs/dbraw/zinc/20/86/28/370208628.db2.gz NGVJQEPWXUQFJA-IBGZPJMESA-N 0 3 298.430 3.252 40 30 CGEBHN Cc1ccc(/C=C2/CCC[C@@H](CN(C)C)C2=O)cc1 ZINC000000174033 391907389 /nfs/dbraw/zinc/90/73/89/391907389.db2.gz QOCSMRCWFGVLHP-QZFKAFNDSA-N 0 3 257.377 3.309 40 30 CGEBHN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1ccsc1)C2 ZINC000096048195 185072822 /nfs/dbraw/zinc/07/28/22/185072822.db2.gz IXVCEQIXGZTTJV-HOTGVXAUSA-N 0 3 293.432 3.074 40 30 CGEBHN C=CCNCc1cc(Cl)c(OC)c(OCC)c1 ZINC000008253655 170327473 /nfs/dbraw/zinc/32/74/73/170327473.db2.gz BYZRUAHHHDRSJP-UHFFFAOYSA-N 0 3 255.745 3.023 40 30 CGEBHN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1cccs1)C2 ZINC000096048185 185073664 /nfs/dbraw/zinc/07/36/64/185073664.db2.gz ZPDXWRGBFHNNDK-GOEBONIOSA-N 0 3 293.432 3.074 40 30 CGEBHN CCC1S/C(=N\c2cccc(Br)c2)NC1=O ZINC000006870814 529475146 /nfs/dbraw/zinc/47/51/46/529475146.db2.gz IOLWEZWSJFUGRU-VIFPVBQESA-N 0 3 299.193 3.078 40 30 CGEBHN N#CC(Cc1cccs1)C(=O)Nc1ccccc1F ZINC000000419732 368362747 /nfs/dbraw/zinc/36/27/47/368362747.db2.gz DLYKJWOKHRGARM-SNVBAGLBSA-N 0 3 274.320 3.208 40 30 CGEBHN CCCCc1sc(NN=C2CCCCC2)nc1O ZINC000004753364 170011774 /nfs/dbraw/zinc/01/17/74/170011774.db2.gz GWBDZYUFBUEDBD-LLVKDONJSA-N 0 3 267.398 3.084 40 30 CGEBHN C=CCN1[C@H](c2ccccc2)C[C@]2(C)NC(=O)CCCC[C@H]12 ZINC000218904020 329136769 /nfs/dbraw/zinc/13/67/69/329136769.db2.gz WFKAWNAKDBAKDH-LNLFQRSKSA-N 0 3 298.430 3.437 40 30 biogenic CGEBHN COc1cccc(NC(=O)C(C#N)Cc2cccs2)c1 ZINC000000419747 368362666 /nfs/dbraw/zinc/36/26/66/368362666.db2.gz JWTLXOFLYMCGKZ-NSHDSACASA-N 0 3 286.356 3.078 40 30 CGEBHN Cc1nc(NCc2ccc3c(c2)CNC3)c(Cl)cc1C#N ZINC000261603075 377826954 /nfs/dbraw/zinc/82/69/54/377826954.db2.gz CGBZFMPDHHPSEF-UHFFFAOYSA-N 0 3 298.777 3.130 40 30 CGEBHN CCCCCCCCNCc1cnc(NCC)nc1 ZINC000103596312 392276610 /nfs/dbraw/zinc/27/66/10/392276610.db2.gz OUURDRWEBLFTIS-UHFFFAOYSA-N 0 3 264.417 3.359 40 30 CGEBHN CC(C)C[C@@H](CN(C)C)C(=O)/C=C\c1ccccc1 ZINC000017175182 368730110 /nfs/dbraw/zinc/73/01/10/368730110.db2.gz JJRXVKWWTTYBNO-SNGWPZLWSA-N 0 3 259.393 3.493 40 30 CGEBHN Cc1ccc(C2=C[C@H](c3ccccc3)C(C#N)C(=O)N2)cc1 ZINC000000073806 368282989 /nfs/dbraw/zinc/28/29/89/368282989.db2.gz CCCCIIYFFPQMIB-SJORKVTESA-N 0 3 288.350 3.389 40 30 CGEBHN COc1ccc(/C=C2\CCC[C@H](CN(C)C)C2=O)cc1 ZINC000006003747 368565644 /nfs/dbraw/zinc/56/56/44/368565644.db2.gz BZZVSTIKPGXTCG-ATGUSINASA-N 0 3 273.376 3.009 40 30 CGEBHN N#CC1C(=O)NC(c2ccccc2)=C[C@H]1c1ccccc1 ZINC000000358164 368347482 /nfs/dbraw/zinc/34/74/82/368347482.db2.gz ZYDHIVUWAYWSKJ-HOTGVXAUSA-N 0 3 274.323 3.081 40 30 CGEBHN CCN(Cc1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016681409 276142336 /nfs/dbraw/zinc/14/23/36/276142336.db2.gz LFTHKQZHIHKPEK-WLHPEJTHSA-N 0 3 258.365 3.137 40 30 CGEBHN N#CC1C(=O)N[C@H](c2cccs2)C[C@@H]1c1cccs1 ZINC000005770635 283064479 /nfs/dbraw/zinc/06/44/79/283064479.db2.gz IVWPPTBECFOESB-AXFHLTTASA-N 0 3 288.397 3.294 40 30 CGEBHN Cc1ccc(C2=C[C@H](c3ccccc3)C(C#N)C(=O)N2)cc1 ZINC000000073802 368282523 /nfs/dbraw/zinc/28/25/23/368282523.db2.gz CCCCIIYFFPQMIB-IAGOWNOFSA-N 0 3 288.350 3.389 40 30 CGEBHN CN(C)CCC(C#N)(c1ccccc1)c1ccccc1 ZINC000001713248 368434796 /nfs/dbraw/zinc/43/47/96/368434796.db2.gz SZOCKYDZSPRJPT-UHFFFAOYSA-N 0 3 264.372 3.448 40 30 in-vitro CGEBHN C[N+](C)(C)Cc1ccccc1/C(=N\[O-])c1ccccc1 ZINC000104086522 370337754 /nfs/dbraw/zinc/33/77/54/370337754.db2.gz PDHGKNQRPRZZLV-ZCXUNETKSA-O 0 3 269.368 3.119 40 30 CGEBHN COc1ccc(/C=C\C(=O)CCN2CCCCC2)cc1 ZINC000016892479 533241750 /nfs/dbraw/zinc/24/17/50/533241750.db2.gz OBZPTHOMUJZVBC-YVMONPNESA-N 0 3 273.376 3.154 40 30 CGEBHN CN(C)CC[C@@](C#N)(c1ccc(Cl)cc1)c1ccccn1 ZINC000005140458 170070610 /nfs/dbraw/zinc/07/06/10/170070610.db2.gz XWFSLFHFPQWKNV-QGZVFWFLSA-N 0 3 299.805 3.496 40 30 in-vitro CGEBHN C=CCN1C[C@@H](C)[C@@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000005376940 170090772 /nfs/dbraw/zinc/09/07/72/170090772.db2.gz GCJXHLAUPMDQPQ-YCPHGPKFSA-N 0 3 273.376 3.128 40 30 CGEBHN C=CC12CCN(CC1)[C@H]([C@H](O)c1ccnc3ccccc31)C2 ZINC000255188567 275741996 /nfs/dbraw/zinc/74/19/96/275741996.db2.gz KKAXKCAVAOUING-ZWKOTPCHSA-N 0 3 294.398 3.309 40 30 CGEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccccc1C)C2 ZINC000096214717 370208821 /nfs/dbraw/zinc/20/88/21/370208821.db2.gz RNOJTMHDBXARGS-LJQANCHMSA-N 0 3 298.430 3.252 40 30 CGEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1cccc(C)c1)C2 ZINC000096214720 256805149 /nfs/dbraw/zinc/80/51/49/256805149.db2.gz OOHNUKXEVMJVNJ-LJQANCHMSA-N 0 3 298.430 3.252 40 30 CGEBHN CN(C)C[C@H](C(=O)/C=C/c1ccccc1)C(C)(C)C ZINC000001610811 391913125 /nfs/dbraw/zinc/91/31/25/391913125.db2.gz ZSIVVWYUUVQESE-AYJWMTRPSA-N 0 3 259.393 3.493 40 30 CGEBHN C=CCN1CCC[C@@]12CCCN(C(=O)Nc1ccccc1)C2 ZINC000096214772 392246923 /nfs/dbraw/zinc/24/69/23/392246923.db2.gz OAXBTLFLFVZSRJ-GOSISDBHSA-N 0 3 299.418 3.335 40 30 CGEBHN CCCCCCCNCc1cnc(SC)nc1 ZINC000103595898 392276679 /nfs/dbraw/zinc/27/66/79/392276679.db2.gz WATMVEOMDMBCLE-UHFFFAOYSA-N 0 3 253.415 3.259 40 30 CGEBHN Cc1cc(C)cc(C(=O)O/N=C2/C[C@@H](C)N(C)C[C@@H]2C)c1 ZINC000005361806 170089483 /nfs/dbraw/zinc/08/94/83/170089483.db2.gz SZODBIJMCWIIGC-AYGAQVIVSA-N 0 3 288.391 3.176 40 30 CGEBHN COc1ccc(/C=C/C(=O)CCN2CCCCC2)cc1 ZINC000001687265 368431586 /nfs/dbraw/zinc/43/15/86/368431586.db2.gz OBZPTHOMUJZVBC-VMPITWQZSA-N 0 3 273.376 3.154 40 30 CGEBHN COc1ccc(CN2[C@@H]3CCC[C@H]2CC(=NO)C3)cc1 ZINC000013999906 368672976 /nfs/dbraw/zinc/67/29/76/368672976.db2.gz YEIFPAICVRIARE-GASCZTMLSA-N 0 3 274.364 3.042 40 30 CGEBHN C=CCN1CCC[C@]12CCCN(Cc1csc(C)n1)C2 ZINC000096214849 370208233 /nfs/dbraw/zinc/20/82/33/370208233.db2.gz BINIOJOJTXIIAK-INIZCTEOSA-N 0 3 291.464 3.068 40 30 CGEBHN CC1(C)CC(=O)C2=CN(Cc3ccccc3)CCN=C2C1 ZINC000020674257 275808067 /nfs/dbraw/zinc/80/80/67/275808067.db2.gz ADBBBXKMQRJZKB-UHFFFAOYSA-N 0 3 282.387 3.216 40 30 CGEBHN CC(c1cccs1)[N+](=O)[C@@H](C)C(=N[O-])c1ccccc1 ZINC000013098303 527545083 /nfs/dbraw/zinc/54/50/83/527545083.db2.gz FWHATFQLFJSAGY-KPXASSSOSA-N 0 3 288.372 3.334 40 30 CGEBHN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(Cc1ccsc1)C2 ZINC000096048193 185072366 /nfs/dbraw/zinc/07/23/66/185072366.db2.gz IXVCEQIXGZTTJV-JKSUJKDBSA-N 0 3 293.432 3.074 40 30 CGEBHN COc1ccc(NC(=O)C(C#N)Cc2cccs2)cc1 ZINC000000419753 368362314 /nfs/dbraw/zinc/36/23/14/368362314.db2.gz OXQKBEDSKUIIKM-NSHDSACASA-N 0 3 286.356 3.078 40 30 CGEBHN C=CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1 ZINC000006856080 170249586 /nfs/dbraw/zinc/24/95/86/170249586.db2.gz IXWSTAVQGIQPHY-UHFFFAOYSA-N 0 3 297.354 3.270 40 30 CGEBHN CCC1S/C(=N\c2ccc(F)c(Cl)c2)NC1=O ZINC000008326496 170331580 /nfs/dbraw/zinc/33/15/80/170331580.db2.gz FFFALUJOOSEHLF-SECBINFHSA-N 0 3 272.732 3.108 40 30 CGEBHN C=CCn1cc(CN2CCC(c3ccncc3)CC2)c(C)n1 ZINC000072397829 176395469 /nfs/dbraw/zinc/39/54/69/176395469.db2.gz UHEPVBIHRQCYCP-UHFFFAOYSA-N 0 3 296.418 3.152 40 30 CGEBHN CN(C)C[C@@H](C(=O)/C=C/c1ccccc1)C(C)(C)C ZINC000001610809 282115836 /nfs/dbraw/zinc/11/58/36/282115836.db2.gz ZSIVVWYUUVQESE-RUMSDORHSA-N 0 3 259.393 3.493 40 30 CGEBHN O/N=C1\CCC=CCC[C@H]1N1CCc2ccccc2C1 ZINC000017950678 368736245 /nfs/dbraw/zinc/73/62/45/368736245.db2.gz IDRGZRXXYGNFDO-OYQUBQDESA-N 0 3 270.376 3.374 40 30 CGEBHN Fc1ccc(/C(=N\Cc2ccccc2)N2CCOCC2)cc1 ZINC000104317970 370342573 /nfs/dbraw/zinc/34/25/73/370342573.db2.gz BAQASOCKSAZCAP-CZIZESTLSA-N 0 3 298.361 3.105 40 30 CGEBHN Cc1cc(C)cc(C(=O)O/N=C2/C[C@@H](C)N(C)C[C@H]2C)c1 ZINC000016268979 262023121 /nfs/dbraw/zinc/02/31/21/262023121.db2.gz SZODBIJMCWIIGC-BCHHYXHLSA-N 0 3 288.391 3.176 40 30 CGEBHN C[C@@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000001590711 368422373 /nfs/dbraw/zinc/42/23/73/368422373.db2.gz FHFGLPJJZGSQLF-LAHYYIKRSA-N 0 3 251.757 3.120 40 30 CGEBHN CCCCCSCOCC#CCN(CC)CC ZINC000003159064 368493941 /nfs/dbraw/zinc/49/39/41/368493941.db2.gz FBWDPEUVIIBXEK-UHFFFAOYSA-N 0 3 257.443 3.229 40 30 CGEBHN CN(/N=C/C=N/N(C)c1ccccc1)c1ccccc1 ZINC000059447968 369580810 /nfs/dbraw/zinc/58/08/10/369580810.db2.gz CZZIRIVKIQOMML-HBKJEHTGSA-N 0 3 266.348 3.231 40 30 CGEBHN COc1ccc2c(c1)C=CC(C#N)N2C(=O)c1ccccc1 ZINC000001621980 286387811 /nfs/dbraw/zinc/38/78/11/286387811.db2.gz MEKXJXIBGQRISZ-OAHLLOKOSA-N 0 3 290.322 3.261 40 30 CGEBHN C(=N/Cc1ccccc1)\c1ccc(N2CCCC2)o1 ZINC000059138638 262386968 /nfs/dbraw/zinc/38/69/68/262386968.db2.gz PEAIRKPKZFOAOG-GHRIWEEISA-N 0 3 254.333 3.499 40 30 CGEBHN Cc1ccc([C@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000132684 368298691 /nfs/dbraw/zinc/29/86/91/368298691.db2.gz AUIQWSQBQVUAQX-IAGOWNOFSA-N 0 3 288.350 3.389 40 30 CGEBHN O/N=C1/CCC[C@@H]1N1CCC(c2ccccc2)CC1 ZINC000100977219 370286530 /nfs/dbraw/zinc/28/65/30/370286530.db2.gz ILKKIIUYDWEWJI-SCDSTIRESA-N 0 3 258.365 3.249 40 30 CGEBHN CN(C)CCS/C(=N\c1ccccc1)N1C=COC=C1 ZINC000102950581 370316002 /nfs/dbraw/zinc/31/60/02/370316002.db2.gz KBKUZTBAYJVLAP-NXVVXOECSA-N 0 3 289.404 3.244 40 30 CGEBHN CCC1S/C(=N\c2cccc(Br)c2)NC1=O ZINC000006870755 260024009 /nfs/dbraw/zinc/02/40/09/260024009.db2.gz IOLWEZWSJFUGRU-SECBINFHSA-N 0 3 299.193 3.078 40 30 CGEBHN C=CCN1[C@@H]2CCCCC(=O)N[C@H]2C[C@H]1c1ccccc1 ZINC000095951340 185040254 /nfs/dbraw/zinc/04/02/54/185040254.db2.gz JVXJFSAVWXRRBH-BBWFWOEESA-N 0 3 284.403 3.047 40 30 CGEBHN C=CCN1[C@H](c2ccccc2)C[C@@H]2C(=O)CCC[C@@H]21 ZINC000095951342 370201605 /nfs/dbraw/zinc/20/16/05/370201605.db2.gz VIDVKWNMISGMNF-JYJNAYRXSA-N 0 3 255.361 3.357 40 30 CGEBHN CN(C)CCS/C(=N/c1ccccc1)n1cccc1 ZINC000001635201 368425458 /nfs/dbraw/zinc/42/54/58/368425458.db2.gz CMWKHVOKWXCYMG-FOCLMDBBSA-N 0 3 273.405 3.319 40 30 CGEBHN CC(c1cccs1)[N+](=O)[C@H](C)C(=N[O-])c1ccccc1 ZINC000013098304 368641949 /nfs/dbraw/zinc/64/19/49/368641949.db2.gz FWHATFQLFJSAGY-JILMZEEBSA-N 0 3 288.372 3.334 40 30 CGEBHN O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1 ZINC000065748340 369684942 /nfs/dbraw/zinc/68/49/42/369684942.db2.gz DJZQIXWGIZIETJ-ZDUSSCGKSA-N 0 3 279.792 3.114 40 30 endogenous,world CGEBHN CN(C)CCS/C(=N/c1ccccc1)N1CCCCC1 ZINC000001635202 391912810 /nfs/dbraw/zinc/91/28/10/391912810.db2.gz YOJWDMOEQCMKRU-WUKNDPDISA-N 0 3 291.464 3.455 40 30 CGEBHN CCC1S/C(=N\c2ccc(F)c(Cl)c2)NC1=O ZINC000008337240 170331795 /nfs/dbraw/zinc/33/17/95/170331795.db2.gz FFFALUJOOSEHLF-VIFPVBQESA-N 0 3 272.732 3.108 40 30 CGEBHN C=CCO[C@H]1CO[C@]2(C1)CCCN(Cc1cccs1)C2 ZINC000096048186 185073577 /nfs/dbraw/zinc/07/35/77/185073577.db2.gz ZPDXWRGBFHNNDK-ZBFHGGJFSA-N 0 3 293.432 3.074 40 30 CGEBHN CN(C)c1ccc(/C=N/N(C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000408895254 380022334 /nfs/dbraw/zinc/02/23/34/380022334.db2.gz UNCBJZNQMMICAF-SFQUDFHCSA-N 0 3 298.346 3.131 40 30 CGEBHN COc1ccc(NC(=O)C(C#N)Cc2cccs2)cc1 ZINC000000419754 368362339 /nfs/dbraw/zinc/36/23/39/368362339.db2.gz OXQKBEDSKUIIKM-LLVKDONJSA-N 0 3 286.356 3.078 40 30 CGEBHN CC(C)C[C@H](CN(C)C)C(=O)/C=C\c1ccccc1 ZINC000017175183 368729904 /nfs/dbraw/zinc/72/99/04/368729904.db2.gz JJRXVKWWTTYBNO-BLIJAFNYSA-N 0 3 259.393 3.493 40 30 CGEBHN CNCc1ccccc1Sc1ccc(C#N)cc1N ZINC000039081729 174163046 /nfs/dbraw/zinc/16/30/46/174163046.db2.gz ZIUUMKHZYUTZPC-UHFFFAOYSA-N 0 3 269.373 3.011 40 30 CGEBHN Cc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000132681 368298394 /nfs/dbraw/zinc/29/83/94/368298394.db2.gz AUIQWSQBQVUAQX-IRXDYDNUSA-N 0 3 288.350 3.389 40 30 CGEBHN O/N=C1/[C@H](N2CCC(c3ccccc3)CC2)[C@@H]2CC[C@H]1C2 ZINC000005946766 368565959 /nfs/dbraw/zinc/56/59/59/368565959.db2.gz NLLKQTMVRNKBEZ-RCMTURFPSA-N 0 3 284.403 3.495 40 30 CGEBHN C/C(=N\O)C(C)(C)N1CCC(c2ccccc2)CC1 ZINC000005612718 170119824 /nfs/dbraw/zinc/11/98/24/170119824.db2.gz FEMFYXZIQGIFPO-GHRIWEEISA-N 0 3 260.381 3.495 40 30 CGEBHN N#CC(Cc1cccs1)C(=O)Nc1ccccc1F ZINC000000419731 368362502 /nfs/dbraw/zinc/36/25/02/368362502.db2.gz DLYKJWOKHRGARM-JTQLQIEISA-N 0 3 274.320 3.208 40 30 CGEBHN C[C@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000017142736 368728914 /nfs/dbraw/zinc/72/89/14/368728914.db2.gz FHFGLPJJZGSQLF-DHHDDZJSSA-N 0 3 251.757 3.120 40 30 CGEBHN COc1ccc2c(c1)C=CC(C#N)N2C(=O)c1ccccc1 ZINC000002045724 286388051 /nfs/dbraw/zinc/38/80/51/286388051.db2.gz MEKXJXIBGQRISZ-HNNXBMFYSA-N 0 3 290.322 3.261 40 30 CGEBHN C=CCO[C@H]1CO[C@@]2(C1)CCCN(Cc1ccsc1)C2 ZINC000096048192 185072396 /nfs/dbraw/zinc/07/23/96/185072396.db2.gz IXVCEQIXGZTTJV-HZPDHXFCSA-N 0 3 293.432 3.074 40 30 CGEBHN CN(C)C[C@H]1CCC/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000005741844 282133499 /nfs/dbraw/zinc/13/34/99/282133499.db2.gz MUQYZRDHASIRJD-ASNKMWSDSA-N 0 3 286.419 3.067 40 30 CGEBHN CC(C)C[C@@H](CN(C)C)C(=O)/C=C/c1ccccc1 ZINC000001609890 368423710 /nfs/dbraw/zinc/42/37/10/368423710.db2.gz JJRXVKWWTTYBNO-OFAQMXQXSA-N 0 3 259.393 3.493 40 30 CGEBHN N#CC1C(=O)N[C@H](c2cccs2)C[C@H]1c1cccs1 ZINC000005770602 368564230 /nfs/dbraw/zinc/56/42/30/368564230.db2.gz IVWPPTBECFOESB-MXWKQRLJSA-N 0 3 288.397 3.294 40 30 CGEBHN COc1cccc(NC(=O)C(C#N)Cc2cccs2)c1 ZINC000004169082 368535372 /nfs/dbraw/zinc/53/53/72/368535372.db2.gz JWTLXOFLYMCGKZ-LLVKDONJSA-N 0 3 286.356 3.078 40 30 CGEBHN C=CCOc1ccc(CNC[C@H](O)c2ccccc2)cc1 ZINC000022075907 391944730 /nfs/dbraw/zinc/94/47/30/391944730.db2.gz SCWQMYJHACSPOT-SFHVURJKSA-N 0 3 283.371 3.075 40 30 CGEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccccc1C)C2 ZINC000096214715 392247034 /nfs/dbraw/zinc/24/70/34/392247034.db2.gz RNOJTMHDBXARGS-IBGZPJMESA-N 0 3 298.430 3.252 40 30 CGEBHN C=CCNCc1ccc(-c2ccc(C(=O)OCC)cc2)o1 ZINC000007520143 170287854 /nfs/dbraw/zinc/28/78/54/170287854.db2.gz WHHBBUJOOYVZHE-UHFFFAOYSA-N 0 3 285.343 3.399 40 30 CGEBHN CCCCCCCNCc1cnn(C)c1C(F)(F)F ZINC000256051929 377794453 /nfs/dbraw/zinc/79/44/53/377794453.db2.gz LCVBRBFGHBVNFO-UHFFFAOYSA-N 0 3 277.334 3.499 40 30 CGEBHN CCN(CC)C(C)(C)C(=O)/C=C\c1ccc(OC)cc1 ZINC000017174663 279086329 /nfs/dbraw/zinc/08/63/29/279086329.db2.gz HWLBGGQBXUJSEJ-RAXLEYEMSA-N 0 3 275.392 3.398 40 30 CGEBHN COc1ccc(NN=C(CCN(C)C)c2ccccc2)cc1 ZINC000006371930 524381592 /nfs/dbraw/zinc/38/15/92/524381592.db2.gz NVVCXRYJHHOTJE-ZZEZOPTASA-N 0 3 297.402 3.463 40 30 CGEBHN C=CCO[C@H]1CO[C@@]2(C1)CCCN(Cc1cccs1)C2 ZINC000096048184 185073012 /nfs/dbraw/zinc/07/30/12/185073012.db2.gz ZPDXWRGBFHNNDK-GDBMZVCRSA-N 0 3 293.432 3.074 40 30 CGEBHN CCC1S/C(=N\c2ccc3ccccc3c2)NC1=O ZINC000006870813 529474947 /nfs/dbraw/zinc/47/49/47/529474947.db2.gz QWKOKRMZOAFBCC-ZDUSSCGKSA-N 0 3 270.357 3.469 40 30 CGEBHN C=CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2ccsc2)O1 ZINC000096186679 370207271 /nfs/dbraw/zinc/20/72/71/370207271.db2.gz PIIWGSUJZQBISD-PMPSAXMXSA-N 0 3 293.432 3.073 40 30 CGEBHN N#CC1C(=O)N[C@@H](c2cccs2)C[C@H]1c1cccs1 ZINC000005770599 391925402 /nfs/dbraw/zinc/92/54/02/391925402.db2.gz IVWPPTBECFOESB-GMTAPVOTSA-N 0 3 288.397 3.294 40 30 CGEBHN CCCCCCCNCc1cnc(NC(C)C)nc1 ZINC000103596415 392276535 /nfs/dbraw/zinc/27/65/35/392276535.db2.gz YXTGNEXNRPNMTO-UHFFFAOYSA-N 0 3 264.417 3.357 40 30 CGEBHN CN(C)CC[C@](C#N)(c1ccc(Cl)cc1)c1ccccn1 ZINC000005140460 170070560 /nfs/dbraw/zinc/07/05/60/170070560.db2.gz XWFSLFHFPQWKNV-KRWDZBQOSA-N 0 3 299.805 3.496 40 30 in-vitro CGEBHN CN1CCC(N=Nc2nc(-c3ccccc3)cs2)CC1 ZINC000005675010 170126927 /nfs/dbraw/zinc/12/69/27/170126927.db2.gz FAGPASGJAJUUAV-UHFFFAOYSA-N 0 3 286.404 3.304 40 30 CGEBHN Cc1ccc([C@@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000132688 292206976 /nfs/dbraw/zinc/20/69/76/292206976.db2.gz AUIQWSQBQVUAQX-DLBZAZTESA-N 0 3 288.350 3.389 40 30 CGEBHN O/N=C1\[C@H](N2CC[C@@H]3CCCC[C@H]3C2)[C@@H]2CC[C@H]1C2 ZINC000100993727 230392280 /nfs/dbraw/zinc/39/22/80/230392280.db2.gz GKXBUTVDRHQGAG-RUGDNOLFSA-N 0 3 262.397 3.127 40 30 CGEBHN N#CC1C(=O)NC(c2ccccc2)=C[C@@H]1c1ccccc1 ZINC000000358162 368346960 /nfs/dbraw/zinc/34/69/60/368346960.db2.gz ZYDHIVUWAYWSKJ-CVEARBPZSA-N 0 3 274.323 3.081 40 30 CGEBHN N#CC1C(=O)NC(c2ccccc2)=C[C@H]1c1ccccc1 ZINC000000358170 368347573 /nfs/dbraw/zinc/34/75/73/368347573.db2.gz ZYDHIVUWAYWSKJ-JKSUJKDBSA-N 0 3 274.323 3.081 40 30 CGEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccsc1)C2 ZINC000096214864 370209201 /nfs/dbraw/zinc/20/92/01/370209201.db2.gz DEJFGJZZRBZAKM-INIZCTEOSA-N 0 3 290.432 3.005 40 30 CGEBHN C=CC12CCN(CC1)[C@@H]([C@@H](O)c1ccnc3ccccc31)C2 ZINC000255188540 377740548 /nfs/dbraw/zinc/74/05/48/377740548.db2.gz KKAXKCAVAOUING-MSOLQXFVSA-N 0 3 294.398 3.309 40 30 CGEBHN CCCCCCCNCc1cnc(NCCC)nc1 ZINC000103596532 392276780 /nfs/dbraw/zinc/27/67/80/392276780.db2.gz LYYPWFJWCJTZPW-UHFFFAOYSA-N 0 3 264.417 3.359 40 30 CGEBHN C[C@H](CN(C)C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000001590713 368421944 /nfs/dbraw/zinc/42/19/44/368421944.db2.gz FHFGLPJJZGSQLF-OALRPVAKSA-N 0 3 251.757 3.120 40 30 CGEBHN C=CCN=C(NCC[C@@H]1CNc2ccccc21)SCC ZINC000016693614 368719874 /nfs/dbraw/zinc/71/98/74/368719874.db2.gz TTYBWKWKPVDYRA-CYBMUJFWSA-N 0 3 289.448 3.471 40 30 CGEBHN CCCCCCCNCc1cnc(N2CCCC2)nc1 ZINC000103596703 256702092 /nfs/dbraw/zinc/70/20/92/256702092.db2.gz GMUDFJAHYRIMGO-UHFFFAOYSA-N 0 3 276.428 3.137 40 30 CGEBHN O/N=C1\[C@H](N2CC[C@@H]3CCCC[C@@H]3C2)[C@@H]2CC[C@H]1C2 ZINC000100993726 230392292 /nfs/dbraw/zinc/39/22/92/230392292.db2.gz GKXBUTVDRHQGAG-CZYFUEPGSA-N 0 3 262.397 3.127 40 30 CGEBHN C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccsc2)O1 ZINC000096056385 185077861 /nfs/dbraw/zinc/07/78/61/185077861.db2.gz PIIWGSUJZQBISD-BZUAXINKSA-N 0 3 293.432 3.073 40 30 CGEBHN Cc1ccccc1NC(=O)C(C#N)Cc1cccs1 ZINC000000420094 368362489 /nfs/dbraw/zinc/36/24/89/368362489.db2.gz RHKBDXZMXODPIJ-GFCCVEGCSA-N 0 3 270.357 3.378 40 30 CGEBHN CN(C)CCS/C(=N/c1ccccc1)N1C=COC=C1 ZINC000001635203 368424901 /nfs/dbraw/zinc/42/49/01/368424901.db2.gz KBKUZTBAYJVLAP-FOCLMDBBSA-N 0 3 289.404 3.244 40 30 CGEBHN O=C1C=C2CN(Cc3ccccc3Cl)CCC2S1 ZINC000065748339 369685575 /nfs/dbraw/zinc/68/55/75/369685575.db2.gz DJZQIXWGIZIETJ-CYBMUJFWSA-N 0 3 279.792 3.114 40 30 endogenous,world CGEBHN CCCCCCCNCc1c(C)nn(CC)c1F ZINC000256053583 377793722 /nfs/dbraw/zinc/79/37/22/377793722.db2.gz SAOGBZZMHFZSME-UHFFFAOYSA-N 0 3 255.381 3.411 40 30 CGEBHN CN(C)C[C@@H]1CCC/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000001643491 391913580 /nfs/dbraw/zinc/91/35/80/391913580.db2.gz MUQYZRDHASIRJD-IRVMHKCDSA-N 0 3 286.419 3.067 40 30 CGEBHN CC(C)C[C@H](CN(C)C)C(=O)/C=C/c1ccccc1 ZINC000001609892 368423985 /nfs/dbraw/zinc/42/39/85/368423985.db2.gz JJRXVKWWTTYBNO-SIFUEBAJSA-N 0 3 259.393 3.493 40 30 CGEBHN C[C@]12CC3CC(CNC(=[NH2+])C[S-])(C1)C[C@@](C)(C3)C2 ZINC000005007979 368559640 /nfs/dbraw/zinc/55/96/40/368559640.db2.gz FYHWBKXCPOZIBZ-LCBVDAKKSA-N 0 3 266.454 3.480 40 30 CGEBHN C=CCN1C[C@@H](C)[C@@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000005369914 170090188 /nfs/dbraw/zinc/09/01/88/170090188.db2.gz GCJXHLAUPMDQPQ-FMKPAKJESA-N 0 3 273.376 3.128 40 30 CGEBHN C=CCN1C[C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000005369970 170090232 /nfs/dbraw/zinc/09/02/32/170090232.db2.gz GCJXHLAUPMDQPQ-IIAWOOMASA-N 0 3 273.376 3.128 40 30 CGEBHN CCN(Cc1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016681408 528831556 /nfs/dbraw/zinc/83/15/56/528831556.db2.gz LFTHKQZHIHKPEK-CCKWDPJVSA-N 0 3 258.365 3.137 40 30 CGEBHN CN(C)C[C@H]1CCC/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000001643489 282133402 /nfs/dbraw/zinc/13/34/02/282133402.db2.gz MUQYZRDHASIRJD-RTYFKUQISA-N 0 3 286.419 3.067 40 30 CGEBHN CCN(CC)c1ccc(C=NN=c2[nH]c3ccccc3[nH]2)o1 ZINC000408918558 380024967 /nfs/dbraw/zinc/02/49/67/380024967.db2.gz LYCLSOXJQXDLRA-GZTJUZNOSA-N 0 3 297.362 3.448 40 30 CGEBHN C#CCOc1ccc(/C=C/C2=CCN(C)CC2)cc1OCC ZINC000012154298 397604238 /nfs/dbraw/zinc/60/42/38/397604238.db2.gz YDGBJWLQRJHSLU-VOTSOKGWSA-N 0 3 297.398 3.372 40 30 CGEBHN Cc1ccc([C@H]2C=C(c3ccccc3)NC(=O)C2C#N)cc1 ZINC000000132677 292261953 /nfs/dbraw/zinc/26/19/53/292261953.db2.gz AUIQWSQBQVUAQX-SJORKVTESA-N 0 3 288.350 3.389 40 30 CGEBHN O/N=C1/CCC[C@H]1N1CCC(c2ccccc2)CC1 ZINC000100977217 185731394 /nfs/dbraw/zinc/73/13/94/185731394.db2.gz ILKKIIUYDWEWJI-CFBLSMTOSA-N 0 3 258.365 3.249 40 30 CGEBHN C=CCO[C@H]1CCN(Cc2ccoc2)[C@H]1Cc1cccnc1 ZINC000096200530 370207289 /nfs/dbraw/zinc/20/72/89/370207289.db2.gz ACAPPZPELUNMLC-ROUUACIJSA-N 0 3 298.386 3.063 40 30 CGEBHN Cc1cc(C)cc(C(=O)O/N=C2/C[C@H](C)N(C)C[C@@H]2C)c1 ZINC000005361803 170089610 /nfs/dbraw/zinc/08/96/10/170089610.db2.gz SZODBIJMCWIIGC-IAOFPLEJSA-N 0 3 288.391 3.176 40 30 CGEBHN C=CCN1CCC[C@@]12CCCN(Cc1csc(C)n1)C2 ZINC000096214851 370209609 /nfs/dbraw/zinc/20/96/09/370209609.db2.gz BINIOJOJTXIIAK-MRXNPFEDSA-N 0 3 291.464 3.068 40 30 CGEBHN CCCCCCCNCc1cc(C(F)(F)F)nn1C ZINC000256053386 377792953 /nfs/dbraw/zinc/79/29/53/377792953.db2.gz RFYIEJDYXXAEMB-UHFFFAOYSA-N 0 3 277.334 3.499 40 30 CGEBHN O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCC(c2ccccc2)CC1 ZINC000005946769 368565543 /nfs/dbraw/zinc/56/55/43/368565543.db2.gz NLLKQTMVRNKBEZ-MUSGTNMLSA-N 0 3 284.403 3.495 40 30 CGEBHN C[C@@H](CN(C)C)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000017142735 368728258 /nfs/dbraw/zinc/72/82/58/368728258.db2.gz FHFGLPJJZGSQLF-WDDYJBPVSA-N 0 3 251.757 3.120 40 30 CGEBHN COc1ccc(/C=C2\CCC[C@@H](CN(C)C)C2=O)cc1 ZINC000006003743 170167012 /nfs/dbraw/zinc/16/70/12/170167012.db2.gz BZZVSTIKPGXTCG-GOFCXVBSSA-N 0 3 273.376 3.009 40 30 CGEBHN C#CCN(C)Cc1ccc2c(c1-c1ccccc1)OCO2 ZINC000039128146 275380619 /nfs/dbraw/zinc/38/06/19/275380619.db2.gz BSJPGJSBMQKNCJ-UHFFFAOYSA-N 0 3 279.339 3.147 40 30 CGEBHN Cc1cccc(NC(=O)C(C#N)Cc2cccs2)c1 ZINC000000420088 368362196 /nfs/dbraw/zinc/36/21/96/368362196.db2.gz XFULQRKZSCXNHK-GFCCVEGCSA-N 0 3 270.357 3.378 40 30 CGEBHN CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N ZINC000013584123 368657998 /nfs/dbraw/zinc/65/79/98/368657998.db2.gz UVWLEPXXYOYDGR-UHFFFAOYSA-N 0 3 283.400 3.353 40 30 in-vitro CGEBHN CCCCCCCC[NH2+]CCNC(=O)c1ccccc1[O-] ZINC000100934026 370285501 /nfs/dbraw/zinc/28/55/01/370285501.db2.gz QNLCJQSPGMKFKO-UHFFFAOYSA-N 0 3 292.423 3.072 40 30 CGEBHN C=CC12CCN(CC1)[C@@H]([C@H](O)c1ccnc3ccccc31)C2 ZINC000255188542 534520259 /nfs/dbraw/zinc/52/02/59/534520259.db2.gz KKAXKCAVAOUING-QZTJIDSGSA-N 0 3 294.398 3.309 40 30 CGEBHN C=CCO[C@@H]1CO[C@]2(C1)CCCN(Cc1cccs1)C2 ZINC000096048187 185073364 /nfs/dbraw/zinc/07/33/64/185073364.db2.gz ZPDXWRGBFHNNDK-HOCLYGCPSA-N 0 3 293.432 3.074 40 30 CGEBHN N#CC1C(=O)NC(c2ccccc2)=C[C@@H]1c1ccccc1 ZINC000000358167 368346779 /nfs/dbraw/zinc/34/67/79/368346779.db2.gz ZYDHIVUWAYWSKJ-HZPDHXFCSA-N 0 3 274.323 3.081 40 30 CGEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(C)cc1)C2 ZINC000096214723 370209240 /nfs/dbraw/zinc/20/92/40/370209240.db2.gz NGVJQEPWXUQFJA-LJQANCHMSA-N 0 3 298.430 3.252 40 30 CGEBHN CN(C)/C=N\c1c2ccccc2nc2c1CCCC2 ZINC000104307451 370342691 /nfs/dbraw/zinc/34/26/91/370342691.db2.gz JJBUZCHGNWYIGM-BOPFTXTBSA-N 0 3 253.349 3.335 40 30 CGEBHN CCN(CC)CCO/N=C(/c1ccccc1)c1ccccn1 ZINC000002019333 391913184 /nfs/dbraw/zinc/91/31/84/391913184.db2.gz LURHNZKIXLOLQK-ZZEZOPTASA-N 0 3 297.402 3.192 40 30 CGEBHN C=CCN=C(NCC[C@H]1CNc2ccccc21)SCC ZINC000016693615 368720142 /nfs/dbraw/zinc/72/01/42/368720142.db2.gz TTYBWKWKPVDYRA-ZDUSSCGKSA-N 0 3 289.448 3.471 40 30 CGEBHN CCCCCCCN1CCC[C@H](OC(=O)N(C)C)C1 ZINC000001731650 368436018 /nfs/dbraw/zinc/43/60/18/368436018.db2.gz WTBZBGHEOFRDCZ-AWEZNQCLSA-N 0 3 270.417 3.119 40 30 CGEBHN C=CCNCc1cc(Cl)c(OCC)c(OCC)c1 ZINC000008253876 170327601 /nfs/dbraw/zinc/32/76/01/170327601.db2.gz BIHZKIHEMLILGR-UHFFFAOYSA-N 0 3 269.772 3.413 40 30 CGEBHN CN(C)C[C@@H]1CCC/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000005549538 289189672 /nfs/dbraw/zinc/18/96/72/289189672.db2.gz MUQYZRDHASIRJD-STTHAQSSSA-N 0 3 286.419 3.067 40 30 CGEBHN C#CC(C)(C)N1C[C@@H](C)[C@@](O)(c2ccccc2)C[C@H]1C ZINC000038193261 275378952 /nfs/dbraw/zinc/37/89/52/275378952.db2.gz IAAKUFFGGFOSEZ-IIDMSEBBSA-N 0 3 271.404 3.016 40 30 CGEBHN CN(C)CCS/C(=N\c1ccccc1)N1CCCCC1 ZINC000017221124 521806308 /nfs/dbraw/zinc/80/63/08/521806308.db2.gz YOJWDMOEQCMKRU-MSUUIHNZSA-N 0 3 291.464 3.455 40 30 CGEBHN O/N=C1\CCC=CCC[C@@H]1N1CCc2ccccc2C1 ZINC000018099151 368739000 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