smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@@H]([NH2+]C[C@H](C)Oc1ccccc1)C(=O)[O-] ZINC000700296302 976941985 /nfs/dbraw/zinc/94/19/85/976941985.db2.gz CMZOMNVBSANZPN-CMPLNLGQSA-N 0 0 235.283 1.683 10 30 BDEERN C=C[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000717427584 977900096 /nfs/dbraw/zinc/90/00/96/977900096.db2.gz VAJYPXAXAQWLPM-LLVKDONJSA-N 0 0 221.256 1.021 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1cc(C(=O)[O-])c(C)[nH]1 ZINC000321412240 970768766 /nfs/dbraw/zinc/76/87/66/970768766.db2.gz JJJRHTASIFMILO-SECBINFHSA-N 0 0 238.287 1.048 10 30 BDEERN C=C(CC)C[NH2+][C@@](CC)(COC)C(=O)[O-] ZINC000328403991 971470146 /nfs/dbraw/zinc/47/01/46/971470146.db2.gz FHBJBVBPLRGETP-NSHDSACASA-N 0 0 215.293 1.422 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000320144872 950977354 /nfs/dbraw/zinc/97/73/54/950977354.db2.gz CAIIEKFFEAGCPV-LBPRGKRZSA-N 0 0 235.283 1.411 10 30 BDEERN N#CCCOCC[N@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000385186492 951278307 /nfs/dbraw/zinc/27/83/07/951278307.db2.gz CCWOABPAXPCGCO-NSHDSACASA-N 0 0 240.303 1.246 10 30 BDEERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCCC#N ZINC000396987512 951494151 /nfs/dbraw/zinc/49/41/51/951494151.db2.gz SEWRFMSZXLHKQB-UWVGGRQHSA-N 0 0 210.277 1.475 10 30 BDEERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCCCC#N ZINC000397009603 951498143 /nfs/dbraw/zinc/49/81/43/951498143.db2.gz HVHQOMFLLWCORX-QWRGUYRKSA-N 0 0 224.304 1.865 10 30 BDEERN C#CCCC[N@@H+]1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000399075691 951631178 /nfs/dbraw/zinc/63/11/78/951631178.db2.gz MQLIJHCDSLVDPU-QWRGUYRKSA-N 0 0 209.289 1.442 10 30 BDEERN C=C[C@H]([NH2+]C[C@H](OC)[C@H](C)CC)C(=O)[O-] ZINC000381831860 971781800 /nfs/dbraw/zinc/78/18/00/971781800.db2.gz WZTYNYBWUOXBOJ-UTLUCORTSA-N 0 0 215.293 1.276 10 30 BDEERN C#CC[N@@H+](C/C=C(\C)C(=O)[O-])CC1CC1 ZINC000382521048 971819001 /nfs/dbraw/zinc/81/90/01/971819001.db2.gz AKWNEJCWHMVTOJ-UXBLZVDNSA-N 0 0 207.273 1.363 10 30 BDEERN C[C@@H](C#N)OCC[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000385548316 972003117 /nfs/dbraw/zinc/00/31/17/972003117.db2.gz PBJFGPPTYNPZSF-CMPLNLGQSA-N 0 0 248.282 1.331 10 30 BDEERN C#CC[N@@H+](CC(=O)[O-])C[C@H]1CC2CCC1CC2 ZINC000691658929 954686315 /nfs/dbraw/zinc/68/63/15/954686315.db2.gz FIKYBAMGLLXAFZ-WXRRBKDZSA-N 0 0 235.327 1.833 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])C[C@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000724403512 955207178 /nfs/dbraw/zinc/20/71/78/955207178.db2.gz PNECASQWTHAFKR-GDNZZTSVSA-N 0 0 239.315 1.210 10 30 BDEERN C[C@@H](C(=O)[O-])[N@H+](CCCCC#N)C1CC1 ZINC000383192188 968109105 /nfs/dbraw/zinc/10/91/05/968109105.db2.gz UOHWISCJHTUHAX-VIFPVBQESA-N 0 0 210.277 1.618 10 30 BDEERN C=CC[C@@H]1CC[N@@H+](Cc2c(C(=O)[O-])cnn2C)C1 ZINC000703686529 968999956 /nfs/dbraw/zinc/99/99/56/968999956.db2.gz CBDNNEUENINOGJ-SNVBAGLBSA-N 0 0 249.314 1.516 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000321216686 970753447 /nfs/dbraw/zinc/75/34/47/970753447.db2.gz JSJOXCQWNFEGRZ-ZDUSSCGKSA-N 0 0 249.310 1.802 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](O)CC(C)(C)C1 ZINC000395327908 972789380 /nfs/dbraw/zinc/78/93/80/972789380.db2.gz QCIGQVDGXCBXBU-UWVGGRQHSA-N 0 0 227.304 1.109 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)CC(C)(C)C1 ZINC000395327910 972789545 /nfs/dbraw/zinc/78/95/45/972789545.db2.gz QCIGQVDGXCBXBU-VHSXEESVSA-N 0 0 227.304 1.109 10 30 BDEERN C#CCOCC[N@@H+](C)[C@H](CCCC)C(=O)[O-] ZINC000688058833 976163895 /nfs/dbraw/zinc/16/38/95/976163895.db2.gz CKJNHWIPPSUNQI-LLVKDONJSA-N 0 0 227.304 1.211 10 30 BDEERN C[N@H+](CCCCC#N)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693009042 976563196 /nfs/dbraw/zinc/56/31/96/976563196.db2.gz PKZNXSUJNYROMG-AOOOYVTPSA-N 0 0 210.277 1.475 10 30 BDEERN CC(C)(CC[N@@H+]1CCC[C@@H](C#N)C1)C(=O)[O-] ZINC000694589447 976700404 /nfs/dbraw/zinc/70/04/04/976700404.db2.gz FEIJBZXTWOESKL-JTQLQIEISA-N 0 0 224.304 1.723 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@H]1C ZINC000695702952 976802056 /nfs/dbraw/zinc/80/20/56/976802056.db2.gz BGPJGQZMJMEBJV-OPRDCNLKSA-N 0 0 210.277 1.474 10 30 BDEERN C=C[C@@H]([NH2+]CC[C@H]1CC1(F)F)C(=O)[O-] ZINC000701946988 977055518 /nfs/dbraw/zinc/05/55/18/977055518.db2.gz XXQBXPRSNXMJGG-NKWVEPMBSA-N 0 0 205.204 1.261 10 30 BDEERN C#CC[C@H]([NH2+][C@@H]1CCCC[C@H]1C)C(=O)[O-] ZINC000704853491 977265089 /nfs/dbraw/zinc/26/50/89/977265089.db2.gz OKHITBKKVOWMSJ-MXWKQRLJSA-N 0 0 209.289 1.631 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C(F)F)C1 ZINC000706318507 977312694 /nfs/dbraw/zinc/31/26/94/977312694.db2.gz OYYZFPYYBMDBDI-NKWVEPMBSA-N 0 0 205.204 1.213 10 30 BDEERN C=CCCC[NH2+]C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715622168 977774797 /nfs/dbraw/zinc/77/47/97/977774797.db2.gz KWBBGUBMKQHJOY-SFYZADRCSA-N 0 0 219.231 1.508 10 30 BDEERN C=C(Cl)C[NH2+]C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715671403 977777603 /nfs/dbraw/zinc/77/76/03/977777603.db2.gz WNIWWSQHHYNCSQ-NTSWFWBYSA-N 0 0 225.622 1.294 10 30 BDEERN C[C@H]1[C@H](C(=O)[O-])CC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721583539 978119412 /nfs/dbraw/zinc/11/94/12/978119412.db2.gz FQUFBAPVIAFYOW-JOYOIKCWSA-N 0 0 245.282 1.248 10 30 BDEERN CC#CCC[N@@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722627664 978154027 /nfs/dbraw/zinc/15/40/27/978154027.db2.gz NPRVHXGVOWZBSD-GHMZBOCLSA-N 0 0 209.289 1.442 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(C2CC2)CC1 ZINC000724687365 978234618 /nfs/dbraw/zinc/23/46/18/978234618.db2.gz FXTUENADRNCFFQ-NSHDSACASA-N 0 0 209.289 1.748 10 30 BDEERN C=CCN(C)C(=O)NCCn1cc(C)cn1 ZINC000186772315 136207934 /nfs/dbraw/zinc/20/79/34/136207934.db2.gz IFKNYGGAEVPWLG-UHFFFAOYSA-N 0 0 222.292 1.019 10 30 BDEERN C=CCCOCC(F)(F)CNC1CC1 ZINC000685955630 538901439 /nfs/dbraw/zinc/90/14/39/538901439.db2.gz LXUKQHXUPAELAX-UHFFFAOYSA-N 0 0 205.248 1.966 10 30 BDEERN CCC(=O)C(=N)[C@H](C)OCc1ccccc1 ZINC000685961622 538908816 /nfs/dbraw/zinc/90/88/16/538908816.db2.gz MGDYSIMJFMKNCM-GWCFXTLKSA-N 0 0 219.284 1.674 10 30 BDEERN CCc1[nH]cnc1C#CC(=O)OC(C)(C)C ZINC000685954363 538897227 /nfs/dbraw/zinc/89/72/27/538897227.db2.gz VRFMKMTYDPYTIQ-UHFFFAOYSA-N 0 0 220.272 1.665 10 30 BDEERN C=CCOCn1cc2ccc(N)cc2n1 ZINC000685965584 538912105 /nfs/dbraw/zinc/91/21/05/538912105.db2.gz KFDZVHXHZPTSKP-UHFFFAOYSA-N 0 0 203.245 1.779 10 30 BDEERN CCc1nnc(CN2CCC(C#N)CC2)n1C ZINC000408160301 136211083 /nfs/dbraw/zinc/21/10/83/136211083.db2.gz UXKNHUNMWGBSKG-UHFFFAOYSA-N 0 0 233.319 1.113 10 30 BDEERN CC(C)[C@](C)(O)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408303649 136213227 /nfs/dbraw/zinc/21/32/27/136213227.db2.gz RNDSKESKBRWUEK-NHCYSSNCSA-N 0 0 224.304 1.202 10 30 BDEERN Cc1cnc(N(CCC#N)C(C)C)nc1 ZINC000063048393 187323720 /nfs/dbraw/zinc/32/37/20/187323720.db2.gz DBJVDPMQCAWKBY-UHFFFAOYSA-N 0 0 204.277 1.914 10 30 BDEERN N#Cc1ccc(-c2nc([C@H]3CCCO3)no2)[nH]1 ZINC000230999019 187326130 /nfs/dbraw/zinc/32/61/30/187326130.db2.gz KKBJQGRAXIUNIY-SECBINFHSA-N 0 0 230.227 1.788 10 30 BDEERN COC[C@H](C)C(=O)N[C@]1(C#N)CCC[C@@H](C)C1 ZINC000116813256 136219312 /nfs/dbraw/zinc/21/93/12/136219312.db2.gz SVTLWMSRHHKUMF-NTZNESFSSA-N 0 0 238.331 1.858 10 30 BDEERN C[C@H]1C[C@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235595584 187328625 /nfs/dbraw/zinc/32/86/25/187328625.db2.gz LAVVCNOOYBZCHD-POYBYMJQSA-N 0 0 218.216 1.682 10 30 BDEERN COC(=O)C#Cc1cc(OC)cc(OC)c1 ZINC000070835162 361779448 /nfs/dbraw/zinc/77/94/48/361779448.db2.gz UPTNVVVQPZTLEU-UHFFFAOYSA-N 0 0 220.224 1.228 10 30 BDEERN C[C@H](S)C(=O)N1CCSC[C@H]1C ZINC000235549743 343997784 /nfs/dbraw/zinc/99/77/84/343997784.db2.gz UCPULUNNHNUVLP-RQJHMYQMSA-N 0 0 205.348 1.269 10 30 BDEERN Cc1ccc(C#N)c(N[C@H]2CCC(=O)NC2)c1 ZINC000104235078 178365349 /nfs/dbraw/zinc/36/53/49/178365349.db2.gz SNTDNTYTINNYLX-NSHDSACASA-N 0 0 229.283 1.557 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H]2CCO[C@H]2C)n1 ZINC000134261125 178366150 /nfs/dbraw/zinc/36/61/50/178366150.db2.gz SFDCBOPGSKVXQX-GXSJLCMTSA-N 0 0 217.272 1.851 10 30 BDEERN COC(=O)[C@]1(C)O[C@]12CCO[C@@H](C(C)C)C2 ZINC000229942578 538949383 /nfs/dbraw/zinc/94/93/83/538949383.db2.gz QGDGBZFCTNIUMJ-USWWRNFRSA-N 0 0 228.288 1.522 10 30 BDEERN Cc1ccc(C#N)cc1NC[C@@H](C)C(N)=O ZINC000050430256 178367941 /nfs/dbraw/zinc/36/79/41/178367941.db2.gz SVVOMMSCPAIVJC-SECBINFHSA-N 0 0 217.272 1.400 10 30 BDEERN C=CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000405538414 538960473 /nfs/dbraw/zinc/96/04/73/538960473.db2.gz YWEFNCCYUNHHHS-JTQLQIEISA-N 0 0 241.287 1.377 10 30 BDEERN COC(=O)[C@@H]1C/C(=N\O)c2ccccc21 ZINC000001443115 342701181 /nfs/dbraw/zinc/70/11/81/342701181.db2.gz OMGZOHFJDXEXSS-UUOLZROSSA-N 0 0 205.213 1.525 10 30 BDEERN C=CC[C@@H](CO)NC(=O)N[C@@H](C)C(C)C ZINC000182847736 538964909 /nfs/dbraw/zinc/96/49/09/538964909.db2.gz GCMVHPKKUFQPBM-UWVGGRQHSA-N 0 0 214.309 1.267 10 30 BDEERN COc1ccc(O[C@@H](C)C#N)c([N+](=O)[O-])c1 ZINC000005429556 342763860 /nfs/dbraw/zinc/76/38/60/342763860.db2.gz WSLPUKSINGZGAO-ZETCQYMHSA-N 0 0 222.200 1.894 10 30 BDEERN N#CC1(c2ncccn2)CCC2(CC1)OCCO2 ZINC000145998768 342764114 /nfs/dbraw/zinc/76/41/14/342764114.db2.gz URAUPASFMPSUGK-UHFFFAOYSA-N 0 0 245.282 1.555 10 30 BDEERN CCO/C=C(\C(=O)OCC)C(=O)C(C)C ZINC000146366418 342768723 /nfs/dbraw/zinc/76/87/23/342768723.db2.gz QBQOFGAGRMJUSR-CLFYSBASSA-N 0 0 214.261 1.695 10 30 BDEERN COc1ccc(C)cc1NC(=O)CS ZINC000008701512 342802816 /nfs/dbraw/zinc/80/28/16/342802816.db2.gz CXZDLTYHYQTWRZ-UHFFFAOYSA-N 0 0 211.286 1.872 10 30 BDEERN CCNC(=NN)c1cc2c(s1)CCC2 ZINC000042035562 361926592 /nfs/dbraw/zinc/92/65/92/361926592.db2.gz BKUWKTBHEQTKQS-UHFFFAOYSA-N 0 0 209.318 1.467 10 30 BDEERN C=C(C)[C@H](CO)N[C@@H](C)c1ncc(C)o1 ZINC000389879515 539017840 /nfs/dbraw/zinc/01/78/40/539017840.db2.gz NJUPCISQTXBHKX-UWVGGRQHSA-N 0 0 210.277 1.571 10 30 BDEERN CCc1nc(C#N)cc(N2CC[C@H](CCO)C2)n1 ZINC000308380268 346867725 /nfs/dbraw/zinc/86/77/25/346867725.db2.gz PYEIFTBHFYAKFT-SNVBAGLBSA-N 0 0 246.314 1.119 10 30 BDEERN C[C@@H](O)/C=C/[C@@H]1C(CO)=CC(=O)CC1(C)C ZINC000013333836 342865974 /nfs/dbraw/zinc/86/59/74/342865974.db2.gz NSPUEQDFCJBNBF-HETKAQGJSA-N 0 0 224.300 1.457 10 30 BDEERN COC(=O)C(=O)c1ccc(C#N)c(F)c1 ZINC000308805116 342872212 /nfs/dbraw/zinc/87/22/12/342872212.db2.gz NYPIJEWOYZXZDV-UHFFFAOYSA-N 0 0 207.160 1.053 10 30 BDEERN CCOC(=O)COc1ccccc1C#CCOC ZINC000116492807 342927160 /nfs/dbraw/zinc/92/71/60/342927160.db2.gz NTPOHSAWWWMYPH-UHFFFAOYSA-N 0 0 248.278 1.626 10 30 BDEERN C=CCNc1ncc(Br)c(OC)n1 ZINC000234920768 398328812 /nfs/dbraw/zinc/32/88/12/398328812.db2.gz ODOPDLWBBVPBJY-UHFFFAOYSA-N 0 0 244.092 1.846 10 30 BDEERN C=C(C)CN1c2ccc([N+](=O)[O-])cc2C(=O)C1=O ZINC000019966808 187206006 /nfs/dbraw/zinc/20/60/06/187206006.db2.gz FPNKPRIETJQIRY-UHFFFAOYSA-N 0 0 246.222 1.700 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(OC)c(F)c1 ZINC000019835798 187206433 /nfs/dbraw/zinc/20/64/33/187206433.db2.gz FFVGNFNSASVOGW-NSHDSACASA-N 0 0 240.230 1.597 10 30 BDEERN COc1cc(CC=O)cc(OC)c1OC ZINC000019729373 342954935 /nfs/dbraw/zinc/95/49/35/342954935.db2.gz PDZYOCOHQGFKLC-UHFFFAOYSA-N 0 0 210.229 1.454 10 30 BDEERN CC(C)[C@H](C)CC(=O)N1CC(O)(CC#N)C1 ZINC000408316789 534928687 /nfs/dbraw/zinc/92/86/87/534928687.db2.gz DHJBFRYHIJTNSI-SNVBAGLBSA-N 0 0 224.304 1.156 10 30 BDEERN N#CCOc1ccc(CO)cc1Br ZINC000062703374 346903955 /nfs/dbraw/zinc/90/39/55/346903955.db2.gz OPIMWTAAIPHGLN-UHFFFAOYSA-N 0 0 242.072 1.844 10 30 BDEERN CN(C)c1ccc(/C=C/C=N/NC(N)=S)cc1 ZINC000138696811 342994776 /nfs/dbraw/zinc/99/47/76/342994776.db2.gz CCICSFLTTZEHCV-LDKZCNOQSA-N 0 0 248.355 1.585 10 30 BDEERN N#Cc1ccnc(NCC2CC(O)C2)c1[N+](=O)[O-] ZINC000214634556 349771556 /nfs/dbraw/zinc/77/15/56/349771556.db2.gz ATUMVNSUBYAIQH-UHFFFAOYSA-N 0 0 248.242 1.044 10 30 BDEERN C#CCOc1c(C[NH2+]C)cccc1OCC ZINC000037704853 187230187 /nfs/dbraw/zinc/23/01/87/187230187.db2.gz HVTFENUCSPGRBF-UHFFFAOYSA-N 0 0 219.284 1.817 10 30 BDEERN N#Cc1cc2c(nc1Cl)CCS(=O)(=O)C2 ZINC000043404761 343065256 /nfs/dbraw/zinc/06/52/56/343065256.db2.gz TWNJXKWZTKTFTG-UHFFFAOYSA-N 0 0 242.687 1.078 10 30 BDEERN COc1ccc(C[C@](C)(C#N)NC(C)=O)cc1 ZINC000584879931 343080319 /nfs/dbraw/zinc/08/03/19/343080319.db2.gz CCBULJFLNYEIGS-CYBMUJFWSA-N 0 0 232.283 1.656 10 30 BDEERN O=C([O-])[C@H](CS)[NH2+]C1CCCCC1 ZINC000013472444 343089287 /nfs/dbraw/zinc/08/92/87/343089287.db2.gz HIXDNSSPKFYZIW-QMMMGPOBSA-N 0 0 203.307 1.292 10 30 BDEERN C[C@H](C#N)n1cc(Br)c([N+](=O)[O-])n1 ZINC000043518994 343117624 /nfs/dbraw/zinc/11/76/24/343117624.db2.gz AHCFOPHUEFIUSI-SCSAIBSYSA-N 0 0 245.036 1.638 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H](O)[C@H](C)CC ZINC000270798331 187236424 /nfs/dbraw/zinc/23/64/24/187236424.db2.gz CAQSHGYPMNQTJZ-SVRRBLITSA-N 0 0 205.685 1.262 10 30 BDEERN COc1cnc(C#CC(C)=O)c2[nH]ccc21 ZINC000089213093 187243731 /nfs/dbraw/zinc/24/37/31/187243731.db2.gz IGBSZZKXOALQCR-UHFFFAOYSA-N 0 0 214.224 1.512 10 30 BDEERN CC(=O)C(C=O)=NNc1ccc([N+](=O)[O-])cc1 ZINC000005290986 187247668 /nfs/dbraw/zinc/24/76/68/187247668.db2.gz DYIQWPIROOZGLK-ZRDIBKRKSA-N 0 0 235.199 1.151 10 30 BDEERN C/C(=N/N1CCOCC1)c1cccs1 ZINC000006753470 187248327 /nfs/dbraw/zinc/24/83/27/187248327.db2.gz KMRCDLRMLPZEHI-LUAWRHEFSA-N 0 0 210.302 1.804 10 30 BDEERN C/N=C(\c1ccccc1)N(C)C(=O)NC ZINC000238339855 343255754 /nfs/dbraw/zinc/25/57/54/343255754.db2.gz YYKHMAWPCNNVHR-ZRDIBKRKSA-N 0 0 205.261 1.334 10 30 BDEERN C#CCNC(=O)N[C@@H]1COc2ccccc21 ZINC000119811703 136292094 /nfs/dbraw/zinc/29/20/94/136292094.db2.gz KXPGREDNTGGVSJ-SNVBAGLBSA-N 0 0 216.240 1.053 10 30 BDEERN CN1CCN(C(=O)[C@H]2CC=CCC2)C[C@H]1C#N ZINC000274591558 136285256 /nfs/dbraw/zinc/28/52/56/136285256.db2.gz JFXJLDFMUACVBY-NWDGAFQWSA-N 0 0 233.315 1.009 10 30 BDEERN Cc1ccsc1C(=O)N1CCN(C)[C@@H](C#N)C1 ZINC000274594978 136285267 /nfs/dbraw/zinc/28/52/67/136285267.db2.gz JWHQUVQDENARDX-JTQLQIEISA-N 0 0 249.339 1.336 10 30 BDEERN C=C(C)CN(CC)C(=O)C1([NH3+])CCCC1 ZINC000037479423 187251919 /nfs/dbraw/zinc/25/19/19/187251919.db2.gz ZCROQPYAHHZUES-UHFFFAOYSA-N 0 0 210.321 1.683 10 30 BDEERN N#Cc1cn(CCCO)c2ncc(C#N)cc12 ZINC000034080874 187257191 /nfs/dbraw/zinc/25/71/91/187257191.db2.gz KQOQAJKXEAYOLH-UHFFFAOYSA-N 0 0 226.239 1.162 10 30 BDEERN C[C@@H]1C[N@H+](C)[C@@H](C)CN1C(=O)CC(C)(C)C#N ZINC000335721307 136345713 /nfs/dbraw/zinc/34/57/13/136345713.db2.gz CCZIUTBKMJEVBT-WDEREUQCSA-N 0 0 237.347 1.477 10 30 BDEERN CCc1nsc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000393611630 259361376 /nfs/dbraw/zinc/36/13/76/259361376.db2.gz HGDWLUSVFYHMHQ-SFYZADRCSA-N 0 0 222.317 1.627 10 30 BDEERN Cc1n[nH]cc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000080041237 136375069 /nfs/dbraw/zinc/37/50/69/136375069.db2.gz YRXOTXSUEHYAOS-WPRPVWTQSA-N 0 0 218.260 1.140 10 30 BDEERN N#C[C@H](c1ccccc1)N1C(=O)CCCC1=O ZINC000040222190 187263332 /nfs/dbraw/zinc/26/33/32/187263332.db2.gz LCOHTXSWBAKNFC-LLVKDONJSA-N 0 0 228.251 1.790 10 30 BDEERN CC(C)N(CCC#N)c1ncnc2[nH]cnc21 ZINC000042530904 187265334 /nfs/dbraw/zinc/26/53/34/187265334.db2.gz CGVMVWKPMUUQDY-UHFFFAOYSA-N 0 0 230.275 1.481 10 30 BDEERN Cc1ccoc1C(=O)N(C)C[C@H](C)/C(N)=N/O ZINC000042458885 187265359 /nfs/dbraw/zinc/26/53/59/187265359.db2.gz GECYMYCUTLAYIK-QMMMGPOBSA-N 0 0 239.275 1.043 10 30 BDEERN CCCc1cc(C)nc2c(C#N)cnn21 ZINC000712092510 537784281 /nfs/dbraw/zinc/78/42/81/537784281.db2.gz RYLGAJFXUMSGKB-UHFFFAOYSA-N 0 0 200.245 1.862 10 30 BDEERN CC(C)N(CC/C(N)=N/O)C(=O)c1ccoc1 ZINC000042529504 187266089 /nfs/dbraw/zinc/26/60/89/187266089.db2.gz SJYVMZDUUKJKJD-UHFFFAOYSA-N 0 0 239.275 1.267 10 30 BDEERN N#Cc1ccc(Oc2ncc(N)cn2)cc1 ZINC000040455957 187264464 /nfs/dbraw/zinc/26/44/64/187264464.db2.gz NOBLYKAEHIIHHX-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN C#Cc1cccc(N[C@H](C)C(=O)OC)c1 ZINC000043625888 343617817 /nfs/dbraw/zinc/61/78/17/343617817.db2.gz RPNJHLOYIVVICU-SECBINFHSA-N 0 0 203.241 1.641 10 30 BDEERN CC[C@]1(C)C[C@@]2(CCO1)O[C@]2(Cl)C(=O)OC ZINC000300022936 537801954 /nfs/dbraw/zinc/80/19/54/537801954.db2.gz BVYDBSUBNPMQPM-GMTAPVOTSA-N 0 0 248.706 1.843 10 30 BDEERN C#CCSc1nc2sccc2c(N)n1 ZINC000054701411 343698214 /nfs/dbraw/zinc/69/82/14/343698214.db2.gz HBXHSBFFKIZIKJ-UHFFFAOYSA-N 0 0 221.310 1.999 10 30 BDEERN C[C@@H]1CCN(c2cc(C#N)ccn2)C[C@H]1O ZINC000299909614 349854520 /nfs/dbraw/zinc/85/45/20/349854520.db2.gz KXKGWAWPILNXFC-MWLCHTKSSA-N 0 0 217.272 1.160 10 30 BDEERN N#C[C@@]1(NCCCO)CCc2ccccc21 ZINC000053708688 187271890 /nfs/dbraw/zinc/27/18/90/187271890.db2.gz ORRHZUWZVXUUIE-ZDUSSCGKSA-N 0 0 216.284 1.324 10 30 BDEERN O=C1CCCN1CC#Cc1cccnc1 ZINC000039117600 343783436 /nfs/dbraw/zinc/78/34/36/343783436.db2.gz GVUZDJZIKJZKJG-UHFFFAOYSA-N 0 0 200.241 1.056 10 30 BDEERN CC(C)OCC(C)(C)Nc1cc(C#N)ncn1 ZINC000396338773 346976965 /nfs/dbraw/zinc/97/69/65/346976965.db2.gz LMTQSROCJSNLNF-UHFFFAOYSA-N 0 0 234.303 1.964 10 30 BDEERN N#CCC(=O)N1CCC[C@H](C(F)F)C1 ZINC000409426833 343799105 /nfs/dbraw/zinc/79/91/05/343799105.db2.gz IUPWVDXYBITSDF-ZETCQYMHSA-N 0 0 202.204 1.404 10 30 BDEERN Nc1nc[nH]c(=O)c1N=Cc1ccccc1F ZINC000000264224 537818338 /nfs/dbraw/zinc/81/83/38/537818338.db2.gz AECLDBSYMAXFBX-LHHJGKSTSA-N 0 0 232.218 1.242 10 30 BDEERN N#Cc1cncc([N+](=O)[O-])c1OC(F)(F)F ZINC000309214865 346993366 /nfs/dbraw/zinc/99/33/66/346993366.db2.gz JRJRSBPFFZYBIF-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN C#CCn1cc(CC=O)c(-c2ccccc2)n1 ZINC000409437513 343843585 /nfs/dbraw/zinc/84/35/85/343843585.db2.gz HKTCSDUEJPGZCP-UHFFFAOYSA-N 0 0 224.263 1.925 10 30 BDEERN C#CCn1ccn2nc(C3CC3)c(CO)c12 ZINC000409438712 343845006 /nfs/dbraw/zinc/84/50/06/343845006.db2.gz NVQPOAPOAJIYEG-UHFFFAOYSA-N 0 0 215.256 1.139 10 30 BDEERN N#CCn1c(=O)[nH]c(=S)cc1-c1cccs1 ZINC000409438862 343845764 /nfs/dbraw/zinc/84/57/64/343845764.db2.gz PJFGFQSFNULFBO-UHFFFAOYSA-N 0 0 249.320 1.784 10 30 BDEERN C#CCn1cc(CC#N)c(-c2ccncc2)n1 ZINC000409437801 343849040 /nfs/dbraw/zinc/84/90/40/343849040.db2.gz IWIMPIPBQXMOIV-UHFFFAOYSA-N 0 0 222.251 1.644 10 30 BDEERN C#CCn1cc(CO)c(-c2ccncc2)n1 ZINC000409440409 343851722 /nfs/dbraw/zinc/85/17/22/343851722.db2.gz SWVWDDMKILHRPF-UHFFFAOYSA-N 0 0 213.240 1.071 10 30 BDEERN Cc1cc(N2CCC[C@H](C=O)C2)ncn1 ZINC000054268868 343883597 /nfs/dbraw/zinc/88/35/97/343883597.db2.gz RLBFVCNLKXLQEF-JTQLQIEISA-N 0 0 205.261 1.200 10 30 BDEERN N#C[C@@H](c1ccccc1Cl)N1CC(O)C1 ZINC000409441811 343861293 /nfs/dbraw/zinc/86/12/93/343861293.db2.gz REVUKDVQUBSIJS-NSHDSACASA-N 0 0 222.675 1.581 10 30 BDEERN C[C@@H]1OCC[C@@]1(C)NC(=O)C#CBr ZINC000306980797 343897637 /nfs/dbraw/zinc/89/76/37/343897637.db2.gz HFTGOAFJFHKJSM-IONNQARKSA-N 0 0 246.104 1.026 10 30 BDEERN C=C(Br)CNc1ncc(F)c(N)n1 ZINC000307373776 343932076 /nfs/dbraw/zinc/93/20/76/343932076.db2.gz XDEFZZCLYNFEGK-UHFFFAOYSA-N 0 0 247.071 1.518 10 30 BDEERN C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C=O ZINC000034310007 187356369 /nfs/dbraw/zinc/35/63/69/187356369.db2.gz KDDCJBFJUBOMOR-IUCAKERBSA-N 0 0 243.303 1.946 10 30 BDEERN CNC(=O)c1c(N)c(C#N)sc1SC ZINC000234379870 343956882 /nfs/dbraw/zinc/95/68/82/343956882.db2.gz VAXFYJQYNGMNCK-UHFFFAOYSA-N 0 0 227.314 1.283 10 30 BDEERN CC(=O)N[C@H]1CCCN(C[C@@H](C#N)CCC#N)C1 ZINC000249716763 362289783 /nfs/dbraw/zinc/28/97/83/362289783.db2.gz JFBJUYOWDIBYMT-OLZOCXBDSA-N 0 0 248.330 1.030 10 30 BDEERN Cn1ccnc1CC[NH2+]CC#Cc1ccccc1 ZINC000051814407 187357669 /nfs/dbraw/zinc/35/76/69/187357669.db2.gz OICZQKFTYDNSAP-UHFFFAOYSA-N 0 0 239.322 1.604 10 30 BDEERN O=C1c2ccccc2C(=O)C2=C1C=CCO2 ZINC000026156667 344127781 /nfs/dbraw/zinc/12/77/81/344127781.db2.gz NMAATQFODBZYJW-UHFFFAOYSA-N 0 0 212.204 1.906 10 30 BDEERN C=CCN(CCO)c1ncc(Cl)cn1 ZINC000129093484 344210876 /nfs/dbraw/zinc/21/08/76/344210876.db2.gz ICHFUSCCIXSRRD-UHFFFAOYSA-N 0 0 213.668 1.115 10 30 BDEERN COc1c(N)c(C#N)sc1NC1CC1 ZINC000234811316 344269225 /nfs/dbraw/zinc/26/92/25/344269225.db2.gz NVILWHFZFGCUHW-UHFFFAOYSA-N 0 0 209.274 1.785 10 30 BDEERN CC(C)(C)C(=O)ONC(=O)c1cccnc1 ZINC000380534766 344418933 /nfs/dbraw/zinc/41/89/33/344418933.db2.gz FMFLMOMLWXGUTL-UHFFFAOYSA-N 0 0 222.244 1.316 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCc1cnns1 ZINC000400245443 344444966 /nfs/dbraw/zinc/44/49/66/344444966.db2.gz SOOMVKCRTBMLQV-WPRPVWTQSA-N 0 0 222.317 1.710 10 30 BDEERN N#Cc1ccnc(OCC2CC(=O)C2)c1 ZINC000409434618 344462735 /nfs/dbraw/zinc/46/27/35/344462735.db2.gz ZCDDBXVDIYCDPW-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN CCn1ccn2nc(C3CC3)c(C#N)c12 ZINC000409439593 344462771 /nfs/dbraw/zinc/46/27/71/344462771.db2.gz SHZOQOJZLJRGLV-UHFFFAOYSA-N 0 0 200.245 1.905 10 30 BDEERN COc1ccc(Cc2cc(C#N)ncn2)cc1 ZINC000409436674 344463445 /nfs/dbraw/zinc/46/34/45/344463445.db2.gz SYROAMFSFPHCOZ-UHFFFAOYSA-N 0 0 225.251 1.948 10 30 BDEERN Cc1ccc([C@@H](C)NC(=O)[C@H](C)C#N)o1 ZINC000044825357 344551307 /nfs/dbraw/zinc/55/13/07/344551307.db2.gz TYRFXWGGBXJFJW-VXNVDRBHSA-N 0 0 206.245 1.925 10 30 BDEERN N#Cc1cccc(OC(F)(F)F)c1CO ZINC000396083713 344597871 /nfs/dbraw/zinc/59/78/71/344597871.db2.gz IHADBZJTWAPKHB-UHFFFAOYSA-N 0 0 217.146 1.949 10 30 BDEERN CC(C)(C)OC(=O)N1CCC(=NO)[C@@H](F)C1 ZINC000396131364 344612128 /nfs/dbraw/zinc/61/21/28/344612128.db2.gz DDCRUWCZTZEPRX-ZETCQYMHSA-N 0 0 232.255 1.796 10 30 BDEERN C/C(=N\O)c1ccc(C)cc1OC[C@H](C)O ZINC000104346707 187292085 /nfs/dbraw/zinc/29/20/85/187292085.db2.gz SBWVFQQILHUURC-CVZWZAMJSA-N 0 0 223.272 1.953 10 30 BDEERN CCn1c2ccccc2n(CC=O)c1=O ZINC000050130775 344647044 /nfs/dbraw/zinc/64/70/44/344647044.db2.gz ALVLIOBFMRINPQ-UHFFFAOYSA-N 0 0 204.229 1.022 10 30 BDEERN CCN1CCO[C@H](CNc2ncccc2C#N)C1 ZINC000158614143 344696399 /nfs/dbraw/zinc/69/63/99/344696399.db2.gz UOLOZQGPZMUEAJ-GFCCVEGCSA-N 0 0 246.314 1.086 10 30 BDEERN CSc1sc(C#N)c(N)c1C(N)=O ZINC000235078315 344761126 /nfs/dbraw/zinc/76/11/26/344761126.db2.gz NBRRRPZWAPMZAV-UHFFFAOYSA-N 0 0 213.287 1.023 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N1CCO[C@H](C)C1 ZINC000044808954 187292828 /nfs/dbraw/zinc/29/28/28/187292828.db2.gz DKWBRZUURHRLCN-ZJUUUORDSA-N 0 0 210.277 1.029 10 30 BDEERN COc1ccc2c(c1)[C@@H](OS(C)(=O)=O)CC2 ZINC000166230469 344807455 /nfs/dbraw/zinc/80/74/55/344807455.db2.gz YMRMBKHOTHCQCQ-NSHDSACASA-N 0 0 242.296 1.659 10 30 BDEERN CS(=O)(=O)CC[C@]1(C#N)CCCS1 ZINC000166445402 344898697 /nfs/dbraw/zinc/89/86/97/344898697.db2.gz IGCGSWKDTFMRHF-QMMMGPOBSA-N 0 0 219.331 1.210 10 30 BDEERN C#C[C@H](C)Oc1nc(N)ncc1Br ZINC000235535293 344933397 /nfs/dbraw/zinc/93/33/97/344933397.db2.gz DWWJSMMCGKZPPD-YFKPBYRVSA-N 0 0 242.076 1.222 10 30 BDEERN C[C@H](S)C(=O)NN1[C@@H](C)CCC[C@@H]1C ZINC000235558956 344938347 /nfs/dbraw/zinc/93/83/47/344938347.db2.gz UXKRLXLBLNOLOJ-CIUDSAMLSA-N 0 0 216.350 1.599 10 30 BDEERN N#Cc1cnc2c(F)ccc(F)c2c1N ZINC000050842458 187295757 /nfs/dbraw/zinc/29/57/57/187295757.db2.gz LCYODDIONOVYDK-UHFFFAOYSA-N 0 0 205.167 1.967 10 30 BDEERN C[C@H](S)C(=O)N1CCc2sccc2C1 ZINC000235551987 344939119 /nfs/dbraw/zinc/93/91/19/344939119.db2.gz JQKLOGFITNTFNF-ZETCQYMHSA-N 0 0 227.354 1.951 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CCOC[C@@H]2C ZINC000301048858 537884084 /nfs/dbraw/zinc/88/40/84/537884084.db2.gz ZIQGALXXTIWINZ-DLOVCJGASA-N 0 0 228.288 1.380 10 30 BDEERN N#CCSc1nc2ccccc2c(=O)[nH]1 ZINC000005615315 187299478 /nfs/dbraw/zinc/29/94/78/187299478.db2.gz YGZHXILKUQZZLX-UHFFFAOYSA-N 0 0 217.253 1.539 10 30 BDEERN N#Cc1cccc(C(=O)NCC[C@@H]2CCCO2)c1 ZINC000044316175 345020022 /nfs/dbraw/zinc/02/00/22/345020022.db2.gz VRVXHSNFCQODEH-ZDUSSCGKSA-N 0 0 244.294 1.857 10 30 BDEERN COc1c(C#N)ccnc1C(F)(F)F ZINC000238345016 345026526 /nfs/dbraw/zinc/02/65/26/345026526.db2.gz OPBAZINPRPABNB-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CSc1nc2[nH]nc(C#N)c2c(Cl)n1 ZINC000238387716 345035464 /nfs/dbraw/zinc/03/54/64/345035464.db2.gz KMSODWALTQLQCB-UHFFFAOYSA-N 0 0 225.664 1.600 10 30 BDEERN Cc1ccc(S(=O)(=O)OC2CC2)cc1 ZINC000039643734 178827493 /nfs/dbraw/zinc/82/74/93/178827493.db2.gz GKALFOPMXMTAQF-UHFFFAOYSA-N 0 0 212.270 1.863 10 30 BDEERN CCN(CCC#N)C(=O)[C@H]1CCCO[C@@H]1C ZINC000408328566 345175414 /nfs/dbraw/zinc/17/54/14/345175414.db2.gz JPZSAYBCXGFRKB-MNOVXSKESA-N 0 0 224.304 1.564 10 30 BDEERN CCO/C=N\S(=O)(=O)c1ccccc1 ZINC000102857334 187302137 /nfs/dbraw/zinc/30/21/37/187302137.db2.gz BDKZTFIMIAMXCF-NTMALXAHSA-N 0 0 213.258 1.440 10 30 BDEERN COC(=O)[C@H]1O[C@@]12CCc1ccc(C)cc12 ZINC000129470465 537896583 /nfs/dbraw/zinc/89/65/83/537896583.db2.gz BXRNBXRWWGPPHW-DGCLKSJQSA-N 0 0 218.252 1.708 10 30 BDEERN C[C@H](C=O)CNC(=O)OCc1ccccc1 ZINC000307384922 345538901 /nfs/dbraw/zinc/53/89/01/345538901.db2.gz JDMMVZFESATDHY-JTQLQIEISA-N 0 0 221.256 1.748 10 30 BDEERN CCOC(=O)C#Cc1ccc(N)c(Cl)c1 ZINC000675079193 537900908 /nfs/dbraw/zinc/90/09/08/537900908.db2.gz RFCOJSYXZUVUPO-UHFFFAOYSA-N 0 0 223.659 1.837 10 30 BDEERN CC(C)(C#N)N1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000336347614 534999729 /nfs/dbraw/zinc/99/97/29/534999729.db2.gz OAHBEWSVPDSPEC-LLVKDONJSA-N 0 0 235.331 1.233 10 30 BDEERN C/[N+]([O-])=C\c1coc2ccccc2c1=O ZINC000137663941 345669715 /nfs/dbraw/zinc/66/97/15/345669715.db2.gz CPTBYQPKFLFXNN-WUXMJOGZSA-N 0 0 204.205 1.243 10 30 BDEERN C=C(C)[C@@H](Nc1ccccc1C)C(N)=O ZINC000158875747 345738124 /nfs/dbraw/zinc/73/81/24/345738124.db2.gz NWSUSUBFQUBOMV-LLVKDONJSA-N 0 0 204.273 1.837 10 30 BDEERN COc1ccc(/C(C)=N/OC(C)=O)cc1 ZINC000139978141 345804910 /nfs/dbraw/zinc/80/49/10/345804910.db2.gz WIWFUYCGVAVHBM-XYOKQWHBSA-N 0 0 207.229 1.982 10 30 BDEERN C#CCON(C)C(=O)OCc1ccccc1 ZINC000220446370 345861839 /nfs/dbraw/zinc/86/18/39/345861839.db2.gz ZSQGLDSHMUXPBA-UHFFFAOYSA-N 0 0 219.240 1.820 10 30 BDEERN O=CCCCCN1C(=O)c2ccccc2C1=O ZINC000034597941 345831607 /nfs/dbraw/zinc/83/16/07/345831607.db2.gz WMJZCJDWHBNSLB-UHFFFAOYSA-N 0 0 231.251 1.652 10 30 BDEERN C=C(C)Cc1cc(C[C@](C)([NH3+])C(=O)[O-])ccc1O ZINC000142601468 345863334 /nfs/dbraw/zinc/86/33/34/345863334.db2.gz WUTIXWZEHHHKGB-AWEZNQCLSA-N 0 0 249.310 1.855 10 30 BDEERN C=CCN(CC=C)CC(=O)c1cccnc1 ZINC000143622585 345866354 /nfs/dbraw/zinc/86/63/54/345866354.db2.gz HCQXULRWEPVBHP-UHFFFAOYSA-N 0 0 216.284 1.938 10 30 BDEERN CC(C)[C@H](C)NC(=O)c1ccc(C#CCO)cn1 ZINC000061861441 187360551 /nfs/dbraw/zinc/36/05/51/187360551.db2.gz YILUQVAITLNCKD-NSHDSACASA-N 0 0 246.310 1.200 10 30 BDEERN CC[C@H]1CC[C@H](OS(C)(=O)=O)CC1 ZINC000146146929 345956820 /nfs/dbraw/zinc/95/68/20/345956820.db2.gz MYIUNQNFLCMWFP-DTORHVGOSA-N 0 0 206.307 1.931 10 30 BDEERN C=CCC(CO)(CC=C)CNC(=O)NC ZINC000005996128 187363524 /nfs/dbraw/zinc/36/35/24/187363524.db2.gz SPTPQSWWSXDOKC-UHFFFAOYSA-N 0 0 212.293 1.046 10 30 BDEERN NC(=S)N/N=C/c1occc1Br ZINC000236229894 346212926 /nfs/dbraw/zinc/21/29/26/346212926.db2.gz BJARDWUANBESEU-YCRREMRBSA-N 0 0 248.105 1.209 10 30 BDEERN N#Cc1ccc(-c2n[nH]c(=O)s2)s1 ZINC000236408220 346236829 /nfs/dbraw/zinc/23/68/29/346236829.db2.gz MBTZMZMFIYCPJM-UHFFFAOYSA-N 0 0 209.255 1.432 10 30 BDEERN Cc1cccc(C(=O)N2CCC(=NO)CC2)n1 ZINC000019433100 179006793 /nfs/dbraw/zinc/00/67/93/179006793.db2.gz SNIRQUMGEAEPMY-UHFFFAOYSA-N 0 0 233.271 1.456 10 30 BDEERN C#CCNC(=O)[C@H](C)N[C@H](C)c1ccc(C)o1 ZINC000037980991 187318001 /nfs/dbraw/zinc/31/80/01/187318001.db2.gz RUKNAAZTIPDSCC-MNOVXSKESA-N 0 0 234.299 1.377 10 30 BDEERN N#Cc1cnc(NCC2CC(O)C2)c([N+](=O)[O-])c1 ZINC000236479662 346243579 /nfs/dbraw/zinc/24/35/79/346243579.db2.gz GOANMASSDTZZQH-UHFFFAOYSA-N 0 0 248.242 1.044 10 30 BDEERN O=C(CCS)N1CCO[C@@H]2CCC[C@@H]21 ZINC000236566874 346251384 /nfs/dbraw/zinc/25/13/84/346251384.db2.gz CLHQWOBRYRJNLG-DTWKUNHWSA-N 0 0 215.318 1.086 10 30 BDEERN C/C(Cl)=C\[C@H](C#N)NC(=O)c1cncnc1 ZINC000215921537 349946381 /nfs/dbraw/zinc/94/63/81/349946381.db2.gz FLIRLDVYCINNDB-WEMAUNJASA-N 0 0 236.662 1.241 10 30 BDEERN CC(/C=N/O)=C1\C(=O)Nc2ncccc21 ZINC000215936407 187319210 /nfs/dbraw/zinc/31/92/10/187319210.db2.gz RSKIIKXKBLVIDY-DQYAZSLQSA-N 0 0 203.201 1.267 10 30 BDEERN N#CCCC(=O)c1ccc2c(c1)OCCO2 ZINC000024863569 187320494 /nfs/dbraw/zinc/32/04/94/187320494.db2.gz JTXGFOFSKJLORP-UHFFFAOYSA-N 0 0 217.224 1.944 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@H](O)C2)cc(C#N)n1 ZINC000587313865 346359785 /nfs/dbraw/zinc/35/97/85/346359785.db2.gz YVKCSWOASMVXOH-MFKMUULPSA-N 0 0 231.299 1.399 10 30 BDEERN Cc1cccc(CN2C[C@@H](C#N)CC2=O)c1 ZINC000011893916 179080975 /nfs/dbraw/zinc/08/09/75/179080975.db2.gz XQBYUNDCYFDWPS-GFCCVEGCSA-N 0 0 214.268 1.867 10 30 BDEERN Cc1cccc(N(C)C[C@](C)(N)C#N)c1 ZINC000049989402 179115292 /nfs/dbraw/zinc/11/52/92/179115292.db2.gz QXENCWOETHGNBD-GFCCVEGCSA-N 0 0 203.289 1.672 10 30 BDEERN NN=C(N)Nc1ccc(Br)cc1F ZINC000164581963 346610834 /nfs/dbraw/zinc/61/08/34/346610834.db2.gz SQIOQJFEYRFKFC-UHFFFAOYSA-N 0 0 247.071 1.189 10 30 BDEERN CCc1nc(C#N)cc(N2CCS[C@@H](C)C2)n1 ZINC000308171875 346716507 /nfs/dbraw/zinc/71/65/07/346716507.db2.gz TWERBADBKGBHDZ-VIFPVBQESA-N 0 0 248.355 1.852 10 30 BDEERN CC1(C)CC(=O)C=C(Nc2nc[nH]c(=O)c2N)C1 ZINC000167933518 346721869 /nfs/dbraw/zinc/72/18/69/346721869.db2.gz JEBUGLFMYFLLAU-UHFFFAOYSA-N 0 0 248.286 1.449 10 30 BDEERN Cn1cncc1C(=O)c1cccc(C#N)c1 ZINC000205728870 346692328 /nfs/dbraw/zinc/69/23/28/346692328.db2.gz XIASMRAUQIQEET-UHFFFAOYSA-N 0 0 211.224 1.523 10 30 BDEERN N#Cc1cccnc1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000252673231 346738197 /nfs/dbraw/zinc/73/81/97/346738197.db2.gz HPAFFMXDISUDJB-ZDUSSCGKSA-N 0 0 242.326 1.628 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CSC1 ZINC000601275719 347136107 /nfs/dbraw/zinc/13/61/07/347136107.db2.gz DBDPGMYEFFOFPH-VXNVDRBHSA-N 0 0 210.302 1.158 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@]12CCC[C@H]1OCC2 ZINC000601277020 347139301 /nfs/dbraw/zinc/13/93/01/347139301.db2.gz RIGILZODHICOMM-FMSGJZPZSA-N 0 0 248.326 1.754 10 30 BDEERN CC#CC[NH+]1CCC(CC)(C(=O)[O-])CC1 ZINC000062846244 347182263 /nfs/dbraw/zinc/18/22/63/347182263.db2.gz DDAOCVKEQXDJQP-UHFFFAOYSA-N 0 0 209.289 1.587 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCO[C@H]1C ZINC000253278852 323141998 /nfs/dbraw/zinc/14/19/98/323141998.db2.gz OXYYWSIPHXSLAZ-GRYCIOLGSA-N 0 0 238.331 1.810 10 30 BDEERN N#Cc1ccc(I)cc1N ZINC000149564584 347328353 /nfs/dbraw/zinc/32/83/53/347328353.db2.gz JYHXBOVXPZBEKN-UHFFFAOYSA-N 0 0 244.035 1.745 10 30 BDEERN C=CCCN1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190803016 347335889 /nfs/dbraw/zinc/33/58/89/347335889.db2.gz JWULDFHOVBCROP-CYBMUJFWSA-N 0 0 235.331 1.852 10 30 BDEERN CSC(=NC#N)N(CCO)Cc1ccccc1 ZINC000250948208 362828646 /nfs/dbraw/zinc/82/86/46/362828646.db2.gz NMWQSHXBCAQVBM-UHFFFAOYSA-N 0 0 249.339 1.681 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@@H]1CCO[C@H]1C ZINC000149784766 347518358 /nfs/dbraw/zinc/51/83/58/347518358.db2.gz OEKLDSXKQDQDEM-VHSXEESVSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@H](O)C2)c(C#N)cn1 ZINC000591817878 347700612 /nfs/dbraw/zinc/70/06/12/347700612.db2.gz PJUSBTVKUIDIIZ-NEPJUHHUSA-N 0 0 231.299 1.399 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1nccs1 ZINC000082493717 347664473 /nfs/dbraw/zinc/66/44/73/347664473.db2.gz BZNGBAREPLEAHK-IUCAKERBSA-N 0 0 207.302 1.925 10 30 BDEERN C=CCCO[C@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000171568297 166275439 /nfs/dbraw/zinc/27/54/39/166275439.db2.gz OFLHESDBXOKMPY-WDEREUQCSA-N 0 0 243.372 1.932 10 30 BDEERN N#Cc1cccc2c1CN(CC1(O)CCC1)C2 ZINC000593120820 347863545 /nfs/dbraw/zinc/86/35/45/347863545.db2.gz VCIROTGWFJMFDX-UHFFFAOYSA-N 0 0 228.295 1.789 10 30 BDEERN CC[C@H](C#N)C(=O)NCC1C[C@H](C)O[C@@H](C)C1 ZINC000593678156 347931587 /nfs/dbraw/zinc/93/15/87/347931587.db2.gz ALTCKOJKCKVIPG-JBLDHEPKSA-N 0 0 238.331 1.856 10 30 BDEERN CC#CCN1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000119272761 348206294 /nfs/dbraw/zinc/20/62/94/348206294.db2.gz TVDWVLLWWOYTKO-CQSZACIVSA-N 0 0 247.342 1.224 10 30 BDEERN CN1CCC[C@H](N[C@@H]2CCCC[C@H]2C#N)C1=O ZINC000595688239 348314010 /nfs/dbraw/zinc/31/40/10/348314010.db2.gz DBJLSGNPBVMPEF-TUAOUCFPSA-N 0 0 235.331 1.279 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000596083751 348431759 /nfs/dbraw/zinc/43/17/59/348431759.db2.gz VQIIZNINGKYSBS-MWLCHTKSSA-N 0 0 246.314 1.048 10 30 BDEERN N#Cc1cc([N+](=O)[O-])cnc1NC1CC(CO)C1 ZINC000596566625 348580952 /nfs/dbraw/zinc/58/09/52/348580952.db2.gz GQZXSARFVRWJMT-UHFFFAOYSA-N 0 0 248.242 1.044 10 30 BDEERN Cc1ccc(C#N)c(NC2CC(CO)C2)n1 ZINC000596569289 348581341 /nfs/dbraw/zinc/58/13/41/348581341.db2.gz SWLHUSIIQUAQBW-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN COC(=O)C(=O)/C=C/c1ccccc1F ZINC000205843354 348597558 /nfs/dbraw/zinc/59/75/58/348597558.db2.gz VEUPCXWNQKXTFS-VOTSOKGWSA-N 0 0 208.188 1.581 10 30 BDEERN CCO[C@]1(/C(N)=N/O)CCC[C@H](C)C1 ZINC000159141811 348620543 /nfs/dbraw/zinc/62/05/43/348620543.db2.gz GXCQUCSHPMHLAO-WCBMZHEXSA-N 0 0 200.282 1.718 10 30 BDEERN C=C(C(=O)OC)[C@@H](OC(C)=O)C(C)C ZINC000038584956 348709007 /nfs/dbraw/zinc/70/90/07/348709007.db2.gz OVDOEWDNRKDHQH-VIFPVBQESA-N 0 0 200.234 1.303 10 30 BDEERN O=C[C@]1(COCc2ccccc2)CCC(=O)O1 ZINC000039170675 350113531 /nfs/dbraw/zinc/11/35/31/350113531.db2.gz NLDBPQOESMMUPX-ZDUSSCGKSA-N 0 0 234.251 1.478 10 30 BDEERN C=CCN(C/C=N/O)C(=O)OC(C)(C)C ZINC000218428309 350093261 /nfs/dbraw/zinc/09/32/61/350093261.db2.gz MDVXOUIWLHMVII-IZZDOVSWSA-N 0 0 214.265 1.870 10 30 BDEERN Cc1nc(N[C@@H]2CCO[C@H]2C)ccc1C#N ZINC000291955462 180024632 /nfs/dbraw/zinc/02/46/32/180024632.db2.gz NUJBGAZEXIKBDH-GXSJLCMTSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1nc(N[C@H]2CCO[C@H]2C)ccc1C#N ZINC000291955469 180025738 /nfs/dbraw/zinc/02/57/38/180025738.db2.gz NUJBGAZEXIKBDH-ONGXEEELSA-N 0 0 217.272 1.851 10 30 BDEERN N#CC1(C(=O)N[C@H]2CCC[C@H](O)C2)CCCC1 ZINC000604439428 350133829 /nfs/dbraw/zinc/13/38/29/350133829.db2.gz LURUPFGEORQZLL-QWRGUYRKSA-N 0 0 236.315 1.490 10 30 BDEERN CCOC(=O)[C@@H]1c2cccc(C#N)c2NC1=O ZINC000725256267 538056824 /nfs/dbraw/zinc/05/68/24/538056824.db2.gz ZVUWPSRRFYWIBQ-SECBINFHSA-N 0 0 230.223 1.157 10 30 BDEERN Cn1nc(-c2ccnn2C)c(C#N)c1Cl ZINC000725257299 538065124 /nfs/dbraw/zinc/06/51/24/538065124.db2.gz JVLPGGJEMBBJPU-UHFFFAOYSA-N 0 0 221.651 1.346 10 30 BDEERN CCc1c(C)[nH]c2c(c1=O)[C@H](C)C(=O)N2 ZINC000100102845 191062174 /nfs/dbraw/zinc/06/21/74/191062174.db2.gz PXGJCZPPRPYKFY-YLWLKBPMSA-N 0 0 206.245 1.874 10 30 BDEERN Cc1ncc(N)cc1C(=O)OCCCCC#N ZINC000049579293 180164543 /nfs/dbraw/zinc/16/45/43/180164543.db2.gz HQQZIDVPACKSFN-UHFFFAOYSA-N 0 0 233.271 1.823 10 30 BDEERN CS/C(=N\C#N)N[C@@H]1CCCSC1 ZINC000220760767 350185620 /nfs/dbraw/zinc/18/56/20/350185620.db2.gz XLVXHYCAWJCRFL-SSDOTTSWSA-N 0 0 215.347 1.672 10 30 BDEERN C=CCOc1ccc(/C=C/C(=O)NO)cc1OC ZINC000005298902 350254661 /nfs/dbraw/zinc/25/46/61/350254661.db2.gz CQMSOKCEWXQWON-FNORWQNLSA-N 0 0 249.266 1.779 10 30 BDEERN C[C@@]1(O)C2=CC(=O)CC[C@@]2(C)CC[C@H]1O ZINC000026280943 350274578 /nfs/dbraw/zinc/27/45/78/350274578.db2.gz ORLGUEREMYIFNG-GRYCIOLGSA-N 0 0 210.273 1.188 10 30 biogenic,in-vitro BDEERN Cc1nn(-c2cccc(C#N)c2)c(N)c1C ZINC000045628371 180328755 /nfs/dbraw/zinc/32/87/55/180328755.db2.gz NHPJMZWNFXUAPW-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN Cc1nn(-c2ccccc2)cc1/C=N/O ZINC000002657830 180330022 /nfs/dbraw/zinc/33/00/22/180330022.db2.gz QGCDVEIJLHRKMG-KPKJPENVSA-N 0 0 201.229 1.989 10 30 BDEERN N#Cc1n[nH]c2cc([N+](=O)[O-])cc(Cl)c12 ZINC000014983160 350396038 /nfs/dbraw/zinc/39/60/38/350396038.db2.gz AXDNQQSCQGTNRF-UHFFFAOYSA-N 0 0 222.591 1.996 10 30 BDEERN Cc1nn(C)c(N2CCC[C@H](C)C2)c1C#N ZINC000104310964 180354521 /nfs/dbraw/zinc/35/45/21/180354521.db2.gz KCWWBBXAVDGTBW-VIFPVBQESA-N 0 0 218.304 1.837 10 30 BDEERN C[C@@H]1CCC[N@H+](C2CC(C#CC(=O)[O-])C2)[C@@H]1C ZINC000725265207 538092154 /nfs/dbraw/zinc/09/21/54/538092154.db2.gz OALRIRUVZQKGEB-OKZRHMCRSA-N 0 0 235.327 1.973 10 30 BDEERN Cc1nn(C)c(N[C@H](C)[C@@H]2CCCO2)c1C#N ZINC000111727849 180360727 /nfs/dbraw/zinc/36/07/27/180360727.db2.gz MAQOINIJTHOCAP-KOLCDFICSA-N 0 0 234.303 1.580 10 30 BDEERN N#CCn1nc(-c2ccncc2)c2c1CCC2 ZINC000409437147 350480231 /nfs/dbraw/zinc/48/02/31/350480231.db2.gz DVYGXSJKYAUQKC-UHFFFAOYSA-N 0 0 224.267 1.957 10 30 BDEERN Cc1nn(C[C@](C)(N)C#N)c(C)c1Cl ZINC000050587949 180391516 /nfs/dbraw/zinc/39/15/16/180391516.db2.gz FYFOYFLLZJXXSD-SECBINFHSA-N 0 0 212.684 1.394 10 30 BDEERN Cc1nn(CCC#N)c(N)c1Br ZINC000043665001 180386446 /nfs/dbraw/zinc/38/64/46/180386446.db2.gz LGVJMJMUFPITFX-UHFFFAOYSA-N 0 0 229.081 1.450 10 30 BDEERN Cc1nn(CC[C@H](N)C#N)c(C)c1Cl ZINC000062440885 180388889 /nfs/dbraw/zinc/38/88/89/180388889.db2.gz JOBMNWWPBWYHAI-QMMMGPOBSA-N 0 0 212.684 1.394 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217803518 259415311 /nfs/dbraw/zinc/41/53/11/259415311.db2.gz VHWUSYIRTKBTSH-BBBLOLIVSA-N 0 0 210.277 1.314 10 30 BDEERN Cn1cncc1CN[C@H]1CCCC[C@H]1C#N ZINC000388392566 350582869 /nfs/dbraw/zinc/58/28/69/350582869.db2.gz DEXLMFDBTNGZHY-JQWIXIFHSA-N 0 0 218.304 1.592 10 30 BDEERN Cc1noc(CNc2ccccc2C#N)n1 ZINC000037980909 180489609 /nfs/dbraw/zinc/48/96/09/180489609.db2.gz CHTBQZNBBPFJMD-UHFFFAOYSA-N 0 0 214.228 1.862 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H](O)C2)nn1 ZINC000309517990 350694643 /nfs/dbraw/zinc/69/46/43/350694643.db2.gz AMAIMHNOQGCCKP-PSASIEDQSA-N 0 0 218.260 1.064 10 30 BDEERN Cc1cnc(N2CCCC[C@H]2C=O)nc1 ZINC000063049372 350813444 /nfs/dbraw/zinc/81/34/44/350813444.db2.gz NBZMEIBVGRVMFY-JTQLQIEISA-N 0 0 205.261 1.343 10 30 BDEERN C[C@H]1CC=C(C(=O)c2cn(C)nn2)CC1 ZINC000306677676 350832663 /nfs/dbraw/zinc/83/26/63/350832663.db2.gz ZLLLKTHEAZOGCN-QMMMGPOBSA-N 0 0 205.261 1.744 10 30 BDEERN COC[C@@H](O)CCNc1cc(C)nc(C)c1C#N ZINC000231563216 350835524 /nfs/dbraw/zinc/83/55/24/350835524.db2.gz QQORDCVOXVRWOZ-NSHDSACASA-N 0 0 249.314 1.379 10 30 BDEERN C=C(Cl)C[N@H+]1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000306680706 350837196 /nfs/dbraw/zinc/83/71/96/350837196.db2.gz LUMIGTAYJBNKCS-BDAKNGLRSA-N 0 0 217.696 1.924 10 30 BDEERN CC(F)(F)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000306683526 350840906 /nfs/dbraw/zinc/84/09/06/350840906.db2.gz WCRBNFNHOQLTRH-NKWVEPMBSA-N 0 0 202.204 1.450 10 30 BDEERN CC[C@H](C#N)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000086015092 350857678 /nfs/dbraw/zinc/85/76/78/350857678.db2.gz FDSKLGYSXDYYEN-VWYCJHECSA-N 0 0 224.304 1.203 10 30 BDEERN Cn1cc(C(=O)C2=CCCCCC2)nn1 ZINC000306721075 350887918 /nfs/dbraw/zinc/88/79/18/350887918.db2.gz DFASYWKBGOLDER-UHFFFAOYSA-N 0 0 205.261 1.888 10 30 BDEERN CCn1nccc1[C@H]1CCC[C@@H](C=O)O1 ZINC000306722113 350889464 /nfs/dbraw/zinc/88/94/64/350889464.db2.gz FKEYWLFEISQKCO-GXSJLCMTSA-N 0 0 208.261 1.712 10 30 BDEERN CSC[C@@H](C)N(C)c1cnc(C#N)cn1 ZINC000159667974 350967533 /nfs/dbraw/zinc/96/75/33/350967533.db2.gz OHULPBSAVMYFFJ-MRVPVSSYSA-N 0 0 222.317 1.536 10 30 BDEERN C=C(CS)CN1C(=O)CSC1=O ZINC000231634812 350984265 /nfs/dbraw/zinc/98/42/65/350984265.db2.gz GXGSOKGHTXGCNN-UHFFFAOYSA-N 0 0 203.288 1.168 10 30 BDEERN Cc1ncc(CN[C@@H]2CCC[C@H]2C#N)o1 ZINC000397880664 350986261 /nfs/dbraw/zinc/98/62/61/350986261.db2.gz AMLFEOVCZIUXCR-GXSJLCMTSA-N 0 0 205.261 1.765 10 30 BDEERN N#Cc1ccncc1-n1ccc(Br)n1 ZINC000306811505 351079660 /nfs/dbraw/zinc/07/96/60/351079660.db2.gz XCLTVVLKZAAJLH-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN CC(=O)N1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616642574 351153334 /nfs/dbraw/zinc/15/33/34/351153334.db2.gz PUAKPBCNGGCSQF-ZDUSSCGKSA-N 0 0 230.267 1.478 10 30 BDEERN N#Cc1ccccc1[C@@H]1CN(C(N)=O)CCO1 ZINC000616644103 351160867 /nfs/dbraw/zinc/16/08/67/351160867.db2.gz NWHLSTUOOOPTGW-NSHDSACASA-N 0 0 231.255 1.010 10 30 BDEERN CC(=O)N1CCO[C@@H](c2ccccc2C#N)C1 ZINC000616647707 351175066 /nfs/dbraw/zinc/17/50/66/351175066.db2.gz YVWXNGGRIXSRDK-CYBMUJFWSA-N 0 0 230.267 1.478 10 30 BDEERN CC(=O)N1CCCOC[C@H]1c1ccc(C#N)cc1 ZINC000616649342 351177848 /nfs/dbraw/zinc/17/78/48/351177848.db2.gz VMVFSBSJFPMUMD-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CC(=O)N1CCN[C@@H](c2cccc(C#N)c2)C1 ZINC000616653733 351194124 /nfs/dbraw/zinc/19/41/24/351194124.db2.gz GZHJVMOEZOIWIW-CYBMUJFWSA-N 0 0 229.283 1.051 10 30 BDEERN CC#CCNc1ncnc2scnc21 ZINC000306821467 351128987 /nfs/dbraw/zinc/12/89/87/351128987.db2.gz KPPHSCKGUUZWED-UHFFFAOYSA-N 0 0 204.258 1.522 10 30 BDEERN N#Cc1ccccc1[C@H]1CN(C(N)=O)CCCO1 ZINC000616654428 351195519 /nfs/dbraw/zinc/19/55/19/351195519.db2.gz BRVDVRDRQDUUIX-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN CCNC(=NN)c1csc(Cl)c1 ZINC000306951069 351378422 /nfs/dbraw/zinc/37/84/22/351378422.db2.gz GFOODOTZDAKDCO-UHFFFAOYSA-N 0 0 203.698 1.631 10 30 BDEERN C=C(Br)CNc1nncs1 ZINC000168332256 351380834 /nfs/dbraw/zinc/38/08/34/351380834.db2.gz FRFOFQFGFIJFBG-UHFFFAOYSA-N 0 0 220.095 1.859 10 30 BDEERN C[C@@H]1OCC[C@]1(C)NC(=O)C#CBr ZINC000306980792 351401169 /nfs/dbraw/zinc/40/11/69/351401169.db2.gz HFTGOAFJFHKJSM-CBAPKCEASA-N 0 0 246.104 1.026 10 30 BDEERN Clc1cccc(/C=N\n2cnnc2)c1 ZINC000001740428 180589077 /nfs/dbraw/zinc/58/90/77/180589077.db2.gz PPOCFLFCIGLMNN-ACAGNQJTSA-N 0 0 206.636 1.814 10 30 BDEERN C#C[C@@](C)(CC)NC(=O)C#CBr ZINC000307032858 351432784 /nfs/dbraw/zinc/43/27/84/351432784.db2.gz LFWHKUBLAGDQHG-VIFPVBQESA-N 0 0 228.089 1.260 10 30 BDEERN C=C[C@@H](NN)c1coc(Br)c1 ZINC000307033573 351433819 /nfs/dbraw/zinc/43/38/19/351433819.db2.gz LXDMJBUVTKHUNL-ZCFIWIBFSA-N 0 0 217.066 1.733 10 30 BDEERN CC1(C)CN(c2snc(N)c2C#N)C1 ZINC000307109104 351479905 /nfs/dbraw/zinc/47/99/05/351479905.db2.gz MOAZNUNKZWJWPO-UHFFFAOYSA-N 0 0 208.290 1.443 10 30 BDEERN CC[C@@H](S)C(=O)Nc1cnn(CC)c1 ZINC000307165382 351532367 /nfs/dbraw/zinc/53/23/67/351532367.db2.gz NDIZANBSTAMVKQ-MRVPVSSYSA-N 0 0 213.306 1.550 10 30 BDEERN Cn1cc(COc2cccc(C#CCO)c2)cn1 ZINC000037543941 180653572 /nfs/dbraw/zinc/65/35/72/180653572.db2.gz VQNCZXCHRZCGCX-UHFFFAOYSA-N 0 0 242.278 1.343 10 30 BDEERN C[C@](O)(C=O)c1cc(F)c(F)cc1F ZINC000307307085 351931807 /nfs/dbraw/zinc/93/18/07/351931807.db2.gz UPVHACWRFHPEAU-VIFPVBQESA-N 0 0 204.147 1.510 10 30 BDEERN CCC(C#N)(CC)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000044764579 352392321 /nfs/dbraw/zinc/39/23/21/352392321.db2.gz AKMCMXORVDBGPQ-GHMZBOCLSA-N 0 0 238.331 1.952 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCCC1(F)F ZINC000307372710 352470631 /nfs/dbraw/zinc/47/06/31/352470631.db2.gz RFAZMBJDLIIDHN-RITPCOANSA-N 0 0 209.261 1.609 10 30 BDEERN CCC[S@](=O)N1CCCC[C@H]1C#N ZINC000307421094 352590761 /nfs/dbraw/zinc/59/07/61/352590761.db2.gz HRTFTDHQGDIEIZ-ZANVPECISA-N 0 0 200.307 1.438 10 30 BDEERN O=C(NCc1ccccc1)N1CCC(=NO)CC1 ZINC000232304891 352610523 /nfs/dbraw/zinc/61/05/23/352610523.db2.gz LQZDJNXYRJVCDI-UHFFFAOYSA-N 0 0 247.298 1.822 10 30 BDEERN CO[C@@H]1C[C@H](NC(=O)[C@H](C)S)C1(C)C ZINC000300380345 352561394 /nfs/dbraw/zinc/56/13/94/352561394.db2.gz CXVOXNQGWOWWEV-BIIVOSGPSA-N 0 0 217.334 1.234 10 30 BDEERN C#CCN1C(=O)C(=O)c2cccc(Cl)c21 ZINC000042111383 352617393 /nfs/dbraw/zinc/61/73/93/352617393.db2.gz YURBDSIJYGFZDB-UHFFFAOYSA-N 0 0 219.627 1.503 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@@H](C)CC1 ZINC000307537180 352640731 /nfs/dbraw/zinc/64/07/31/352640731.db2.gz QIALKCCSOYYKEL-YUMQZZPRSA-N 0 0 219.375 1.659 10 30 BDEERN COC(=O)c1c(O)cc(C#N)cc1Cl ZINC000307624427 352701337 /nfs/dbraw/zinc/70/13/37/352701337.db2.gz NPMUUJAXIQBGCR-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN C#CCCOc1nnc(Br)s1 ZINC000232463792 352715719 /nfs/dbraw/zinc/71/57/19/352715719.db2.gz NZWQDRWKQBYNFW-UHFFFAOYSA-N 0 0 233.090 1.703 10 30 BDEERN N#CCSc1nnc(N)n1Cc1ccccc1 ZINC000001923347 187926032 /nfs/dbraw/zinc/92/60/32/187926032.db2.gz BWUCHBSAYOJKNW-UHFFFAOYSA-N 0 0 245.311 1.524 10 30 BDEERN C[C@H](C#N)CN(C)CC(=O)Nc1ccc(N)cc1 ZINC000042454704 187947144 /nfs/dbraw/zinc/94/71/44/187947144.db2.gz IYTZUFMHRJJFNM-SNVBAGLBSA-N 0 0 246.314 1.299 10 30 BDEERN N#Cc1ccc([C@@]2(O)CCSC2)cc1 ZINC000260627392 259431255 /nfs/dbraw/zinc/43/12/55/259431255.db2.gz SITRGJUKDVGYGK-LLVKDONJSA-N 0 0 205.282 1.883 10 30 BDEERN C=CCCC(C)(C)CNC(=O)[C@H]1COCCN1 ZINC000638876435 353042399 /nfs/dbraw/zinc/04/23/99/353042399.db2.gz ZNRVBBUCQMQSTI-LLVKDONJSA-N 0 0 240.347 1.083 10 30 BDEERN CC(=O)C=C1CN(C(=O)OC(C)(C)C)C1 ZINC000095627131 187974465 /nfs/dbraw/zinc/97/44/65/187974465.db2.gz DEVCTNUHSKDNML-UHFFFAOYSA-N 0 0 211.261 1.753 10 30 BDEERN C=CC#C[C@@H](CO)NC(=O)OC(C)(C)C ZINC000039093551 188007582 /nfs/dbraw/zinc/00/75/82/188007582.db2.gz KRUXJFZNLKOXBO-VIFPVBQESA-N 0 0 211.261 1.061 10 30 BDEERN CC(=O)N(O)c1ccnc2ccccc21 ZINC000095860232 188015641 /nfs/dbraw/zinc/01/56/41/188015641.db2.gz HDAZBRANHCRHKU-UHFFFAOYSA-N 0 0 202.213 1.977 10 30 BDEERN COc1cccc(SC/C(N)=N/O)c1 ZINC000096295555 188016759 /nfs/dbraw/zinc/01/67/59/188016759.db2.gz UNHUSKUBBFNDJV-UHFFFAOYSA-N 0 0 212.274 1.534 10 30 BDEERN N#Cc1ccc(N2CC[C@H](CCO)C2)c(F)c1 ZINC000229350472 353130561 /nfs/dbraw/zinc/13/05/61/353130561.db2.gz UPICBWGXBUPFBT-SNVBAGLBSA-N 0 0 234.274 1.906 10 30 BDEERN CCn1cc(C#Cc2cccc(N)c2)cn1 ZINC000043462438 188043292 /nfs/dbraw/zinc/04/32/92/188043292.db2.gz YKZUUXZBGABJFT-UHFFFAOYSA-N 0 0 211.268 1.885 10 30 BDEERN CC(C)NC(=NN)c1ccc(Cl)o1 ZINC000232666354 353156108 /nfs/dbraw/zinc/15/61/08/353156108.db2.gz LJJHHHICRGCVNF-UHFFFAOYSA-N 0 0 201.657 1.551 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCOC[C@@H]2C ZINC000301048753 538111215 /nfs/dbraw/zinc/11/12/15/538111215.db2.gz ZGKFXJSJRHJWPJ-ZMLRMANQSA-N 0 0 228.288 1.524 10 30 BDEERN C=CCCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000225667036 363208441 /nfs/dbraw/zinc/20/84/41/363208441.db2.gz HFNWQJBQXSNPAK-MNOVXSKESA-N 0 0 211.305 1.620 10 30 BDEERN C#CC[C@@H](C)Nc1cn[nH]c(=O)c1Cl ZINC000127307069 353265999 /nfs/dbraw/zinc/26/59/99/353265999.db2.gz DWRMLNXRUYVXSO-ZCFIWIBFSA-N 0 0 211.652 1.247 10 30 BDEERN C=CCC(=O)[C@H]1CCO[C@]2(CCOC2)C1 ZINC000128180399 353283879 /nfs/dbraw/zinc/28/38/79/353283879.db2.gz XKOIDAGWJLBWBR-CMPLNLGQSA-N 0 0 210.273 1.717 10 30 BDEERN CCOc1cc(OC)c(C#N)cc1OC ZINC000032204248 353394067 /nfs/dbraw/zinc/39/40/67/353394067.db2.gz AFCGRHDJSYVVFU-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN C=CCCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081586292 353410763 /nfs/dbraw/zinc/41/07/63/353410763.db2.gz NNHGXMHBIBZNTK-SNVBAGLBSA-N 0 0 234.303 1.504 10 30 BDEERN C=C(Br)CN1CC[C@H]1COC ZINC000293663260 353761078 /nfs/dbraw/zinc/76/10/78/353761078.db2.gz UCTMOHAFXPQDQR-QMMMGPOBSA-N 0 0 220.110 1.616 10 30 BDEERN CC1(C)CN(C(=O)CCS)CCS1 ZINC000232783843 353763619 /nfs/dbraw/zinc/76/36/19/353763619.db2.gz ZRGIARBDTLJBKG-UHFFFAOYSA-N 0 0 219.375 1.660 10 30 BDEERN C=C(C)C(=O)c1c(Br)cnn1C ZINC000232578304 353736431 /nfs/dbraw/zinc/73/64/31/353736431.db2.gz OCMCGDUMIUDLQE-UHFFFAOYSA-N 0 0 229.077 1.941 10 30 BDEERN N#CCC(=O)Nc1c(F)cc(F)cc1[N+](=O)[O-] ZINC000083368921 181034374 /nfs/dbraw/zinc/03/43/74/181034374.db2.gz FZTJFOLBRGIMJI-UHFFFAOYSA-N 0 0 241.153 1.725 10 30 BDEERN N#CCCN(N)c1ccc(-c2ccccc2)nn1 ZINC000029416224 181037592 /nfs/dbraw/zinc/03/75/92/181037592.db2.gz NIHSETRKYXSHDI-UHFFFAOYSA-N 0 0 239.282 1.737 10 30 BDEERN N#CCOc1cccc(NCc2ncc[nH]2)c1 ZINC000049715190 181044014 /nfs/dbraw/zinc/04/40/14/181044014.db2.gz KDDQSDFCSXDRSZ-UHFFFAOYSA-N 0 0 228.255 1.924 10 30 BDEERN N#CC[C@@H](c1ccccc1)N1CCC[C@@H]1C(N)=O ZINC000055020046 181044919 /nfs/dbraw/zinc/04/49/19/181044919.db2.gz YWUGACPOOSENEE-QWHCGFSZSA-N 0 0 243.310 1.591 10 30 BDEERN N#CCN(CC#N)Cc1ccccc1C#N ZINC000019503272 181040560 /nfs/dbraw/zinc/04/05/60/181040560.db2.gz HMBBASPJZOMYLT-UHFFFAOYSA-N 0 0 210.240 1.407 10 30 BDEERN N#C[C@@H](N)CCOc1ccc2c(c1)CCC2 ZINC000019666691 181055305 /nfs/dbraw/zinc/05/53/05/181055305.db2.gz ZWCKLEGMVWREKT-LBPRGKRZSA-N 0 0 216.284 1.795 10 30 BDEERN N#C[C@H](NC(=O)[C@@H]1CCCO1)c1ccccc1 ZINC000040215280 181064850 /nfs/dbraw/zinc/06/48/50/181064850.db2.gz GCPQUSQQBIOIRF-RYUDHWBXSA-N 0 0 230.267 1.546 10 30 BDEERN N#C[C@H](N)COc1ccc(Br)cc1 ZINC000019665772 181064914 /nfs/dbraw/zinc/06/49/14/181064914.db2.gz HVQCILIXMFBAON-QMMMGPOBSA-N 0 0 241.088 1.679 10 30 BDEERN N#C[C@H](NCC(F)(F)F)c1ccc(O)c(O)c1 ZINC000037970856 181065802 /nfs/dbraw/zinc/06/58/02/181065802.db2.gz VLVMAIBWIZEIDT-ZETCQYMHSA-N 0 0 246.188 1.814 10 30 BDEERN N#C[C@H](NCCO)c1c(F)cccc1Cl ZINC000020175204 181066295 /nfs/dbraw/zinc/06/62/95/181066295.db2.gz HRKOXDVIYAHOAG-VIFPVBQESA-N 0 0 228.654 1.626 10 30 BDEERN N#C[C@@H]1CCC[C@H]1N1C(=O)c2cccnc2C1=O ZINC000061890032 181059884 /nfs/dbraw/zinc/05/98/84/181059884.db2.gz WJCVLEWEHKEBNI-WCBMZHEXSA-N 0 0 241.250 1.370 10 30 BDEERN N#C[C@]1(NCc2cccs2)CCN(C2CC2)C1 ZINC000061990935 181071780 /nfs/dbraw/zinc/07/17/80/181071780.db2.gz GRFZGACGSFEAIN-CYBMUJFWSA-N 0 0 247.367 1.968 10 30 BDEERN N#Cc1c(F)cccc1-n1cc(N)cn1 ZINC000040516452 181074596 /nfs/dbraw/zinc/07/45/96/181074596.db2.gz DYZHTRHUNOFIDG-UHFFFAOYSA-N 0 0 202.192 1.465 10 30 BDEERN N#C[C@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000011893989 181067683 /nfs/dbraw/zinc/06/76/83/181067683.db2.gz PDXNNWUSGDLDIQ-GFCCVEGCSA-N 0 0 214.268 1.601 10 30 BDEERN N#C[C@H]1CCC[C@@H]1N1C(=O)CC2(CCCC2)C1=O ZINC000061890003 181069014 /nfs/dbraw/zinc/06/90/14/181069014.db2.gz DSGYBWGUIYFCGP-MNOVXSKESA-N 0 0 246.310 1.998 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cncs1 ZINC000061892634 181070080 /nfs/dbraw/zinc/07/00/80/181070080.db2.gz JKNJKQZIWHDXJM-PSASIEDQSA-N 0 0 207.302 1.925 10 30 BDEERN COc1cc([N+](=O)[O-])c(OC)cc1CC#N ZINC000231462187 363343755 /nfs/dbraw/zinc/34/37/55/363343755.db2.gz WZSZPJUSYAOQHG-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN N#Cc1cc(Cl)ccc1-n1cnc(N)n1 ZINC000052859181 181085763 /nfs/dbraw/zinc/08/57/63/181085763.db2.gz MYABFHIUBCRUIG-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN N#Cc1cc(N)cnc1N1[C@@H]2CC[C@H]1CC(O)C2 ZINC000104269281 181088985 /nfs/dbraw/zinc/08/89/85/181088985.db2.gz NVNQAKSWMHREOC-FOSCPWQOSA-N 0 0 244.298 1.028 10 30 BDEERN N#Cc1cc(N)cnc1N(CCO)C1CCCC1 ZINC000042502537 181089372 /nfs/dbraw/zinc/08/93/72/181089372.db2.gz HMXXWNPEEJULNI-UHFFFAOYSA-N 0 0 246.314 1.277 10 30 BDEERN N#Cc1cc(N)ccc1OC[C@H]1CCCO1 ZINC000040887384 181089697 /nfs/dbraw/zinc/08/96/97/181089697.db2.gz BERBTUBBNBWGBO-LLVKDONJSA-N 0 0 218.256 1.698 10 30 BDEERN N#Cc1cc(N)cnc1Oc1cccnc1 ZINC000037759368 181090516 /nfs/dbraw/zinc/09/05/16/181090516.db2.gz OZZRGYQDVSXKQY-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1ccc(C(=O)Cn2ccc(=O)cc2)cc1 ZINC000061628079 181097032 /nfs/dbraw/zinc/09/70/32/181097032.db2.gz XMOVYLXLLLYNMA-UHFFFAOYSA-N 0 0 238.246 1.603 10 30 BDEERN N#Cc1ccc(C(=O)N2CCC(=NO)CC2)cc1 ZINC000019517826 181097671 /nfs/dbraw/zinc/09/76/71/181097671.db2.gz ZAVPTHAIMBCTLG-UHFFFAOYSA-N 0 0 243.266 1.624 10 30 BDEERN N#Cc1ccc(CSC[C@H](O)CO)cc1 ZINC000058239971 181110557 /nfs/dbraw/zinc/11/05/57/181110557.db2.gz VYIHLDUIPPWLMI-LLVKDONJSA-N 0 0 223.297 1.145 10 30 BDEERN N#Cc1ccc(F)cc1CSC[C@@H](O)CO ZINC000086660647 181113731 /nfs/dbraw/zinc/11/37/31/181113731.db2.gz CAPMEZPJVVTKJO-NSHDSACASA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(N(CCO)C2CC2)c(N)c1 ZINC000042479030 181113762 /nfs/dbraw/zinc/11/37/62/181113762.db2.gz PAKXWALAFAVQQZ-UHFFFAOYSA-N 0 0 217.272 1.102 10 30 BDEERN N#Cc1ccc(N2CCC[C@H]2CO)c(N)c1 ZINC000042433959 181115292 /nfs/dbraw/zinc/11/52/92/181115292.db2.gz YXWHBRYJEMPOPP-JTQLQIEISA-N 0 0 217.272 1.102 10 30 BDEERN N#Cc1ccc(N2C[C@H]3CC=CC[C@@H]3C2)nn1 ZINC000302009128 181117356 /nfs/dbraw/zinc/11/73/56/181117356.db2.gz VLXUOQSAMBOQQD-GHMZBOCLSA-N 0 0 226.283 1.751 10 30 BDEERN N#Cc1ccc(Sc2nccc(=O)[nH]2)c(N)c1 ZINC000035675179 181130641 /nfs/dbraw/zinc/13/06/41/181130641.db2.gz MLEYGDOEXGORMI-UHFFFAOYSA-N 0 0 244.279 1.375 10 30 BDEERN N#Cc1cccc(NC(=O)Nc2nc[nH]n2)c1 ZINC000061844777 181141013 /nfs/dbraw/zinc/14/10/13/181141013.db2.gz WYRGORGWNMSRRQ-UHFFFAOYSA-N 0 0 228.215 1.320 10 30 BDEERN N#Cc1cccc(NC[C@@H](O)C2CCCC2)n1 ZINC000301273685 181141665 /nfs/dbraw/zinc/14/16/65/181141665.db2.gz LAAJAYQSUZHRAI-GFCCVEGCSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1ccccc1NC(=O)c1cccc(N)n1 ZINC000051069624 181147852 /nfs/dbraw/zinc/14/78/52/181147852.db2.gz GLGWSRRRAMGOST-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN CC(C)C(C)(C)CNS(=O)(=O)[C@@H](C)C#N ZINC000232737075 363382521 /nfs/dbraw/zinc/38/25/21/363382521.db2.gz QSUUYIWQWCDZLV-VIFPVBQESA-N 0 0 232.349 1.500 10 30 BDEERN CCC(C)(C)CNS(=O)(=O)[C@@H](C)C#N ZINC000232928465 363389600 /nfs/dbraw/zinc/38/96/00/363389600.db2.gz ZFYZKIOTVLVLSC-QMMMGPOBSA-N 0 0 218.322 1.254 10 30 BDEERN N#Cc1ccnc(NC2CC(F)(F)C2)n1 ZINC000295113215 181156412 /nfs/dbraw/zinc/15/64/12/181156412.db2.gz VQQCWOXLAWAIDK-UHFFFAOYSA-N 0 0 210.187 1.558 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCCC[C@H]2O)n1 ZINC000231940041 181157183 /nfs/dbraw/zinc/15/71/83/181157183.db2.gz RWYOVYMUSZWZBC-VHSXEESVSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1cnc(N[C@H]2CCC[C@H]2O)c(Cl)c1 ZINC000265562549 181163140 /nfs/dbraw/zinc/16/31/40/181163140.db2.gz JVIABACQWKXIQO-VHSXEESVSA-N 0 0 237.690 1.932 10 30 BDEERN N#Cc1cnn([C@H]2CCCCC[C@@H]2O)c1N ZINC000054600516 181165439 /nfs/dbraw/zinc/16/54/39/181165439.db2.gz FWVSKZQDYXEOMU-UWVGGRQHSA-N 0 0 220.276 1.203 10 30 BDEERN N#Cc1ncccc1CNCc1ccco1 ZINC000061657167 181170366 /nfs/dbraw/zinc/17/03/66/181170366.db2.gz JAQJGXLFSLYDGD-UHFFFAOYSA-N 0 0 213.240 1.836 10 30 BDEERN N#Cc1nc(NC2CC2)ccc1[N+](=O)[O-] ZINC000236419978 181168251 /nfs/dbraw/zinc/16/82/51/181168251.db2.gz UUVCHWLIUMIWBM-UHFFFAOYSA-N 0 0 204.189 1.436 10 30 BDEERN N#Cc1nccnc1NCCCc1cc[nH]n1 ZINC000302772152 181174159 /nfs/dbraw/zinc/17/41/59/181174159.db2.gz NFLBMNJMMJAZDR-UHFFFAOYSA-N 0 0 228.259 1.116 10 30 BDEERN N#Cc1nccnc1OCC1CCOCC1 ZINC000054380423 181175511 /nfs/dbraw/zinc/17/55/11/181175511.db2.gz BZHFNBVDVKTIBJ-UHFFFAOYSA-N 0 0 219.244 1.154 10 30 BDEERN N/C(=N\O)c1ccc(CSc2nc[nH]n2)cc1 ZINC000019847738 181181289 /nfs/dbraw/zinc/18/12/89/181181289.db2.gz YHPQMWIDFCQPIX-UHFFFAOYSA-N 0 0 249.299 1.192 10 30 BDEERN N/C(=N/O)c1nccnc1Sc1ccccn1 ZINC000054396300 181180236 /nfs/dbraw/zinc/18/02/36/181180236.db2.gz NGQFNNAAHWWQGM-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN N/C(Cc1ccc(Cl)cc1F)=N\O ZINC000075932096 181184649 /nfs/dbraw/zinc/18/46/49/181184649.db2.gz UBFRJXNOJMGWFJ-UHFFFAOYSA-N 0 0 202.616 1.768 10 30 BDEERN N/C(=N\O)NCCc1ccc(Cl)cc1 ZINC000052834191 181181682 /nfs/dbraw/zinc/18/16/82/181181682.db2.gz NEZOOWRIYZWICE-UHFFFAOYSA-N 0 0 213.668 1.176 10 30 BDEERN N/C(CC(=O)N1CCC[C@H]1C1CCCC1)=N\O ZINC000045091481 181182511 /nfs/dbraw/zinc/18/25/11/181182511.db2.gz KRVXBAUJDMWVMC-JTQLQIEISA-N 0 0 239.319 1.304 10 30 BDEERN N=C(Nc1cccc(Cl)c1)c1nonc1N ZINC000045319186 181182638 /nfs/dbraw/zinc/18/26/38/181182638.db2.gz ARPQKQSPFIFUCC-UHFFFAOYSA-N 0 0 237.650 1.342 10 30 BDEERN NC(=[NH2+])Nc1cccc([C@H](CS)C(=O)[O-])c1 ZINC000028897513 181190644 /nfs/dbraw/zinc/19/06/44/181190644.db2.gz YHBCRXAIIVZWEW-QMMMGPOBSA-N 0 0 239.300 1.090 10 30 in-vivo BDEERN N#Cc1cnccc1N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000399140898 355769910 /nfs/dbraw/zinc/76/99/10/355769910.db2.gz UXUTYKNFZHALOW-DMDPSCGWSA-N 0 0 243.310 1.550 10 30 BDEERN Cc1cc(=O)[nH]c(SC2=CC(=O)CC2)n1 ZINC000160272766 355806009 /nfs/dbraw/zinc/80/60/09/355806009.db2.gz YGCFRZHDYQFVHQ-UHFFFAOYSA-N 0 0 222.269 1.417 10 30 BDEERN N#CC1(CN2CCO[C@H]3CCCC[C@H]32)CC1 ZINC000336145592 134102035 /nfs/dbraw/zinc/10/20/35/134102035.db2.gz DPWXKNARRRZYEN-NEPJUHHUSA-N 0 0 220.316 1.934 10 30 BDEERN C#CC(=O)[C@@H]1CS[C@@H](C)[C@H](C)S1 ZINC000300030758 356487087 /nfs/dbraw/zinc/48/70/87/356487087.db2.gz RPWBNCQZNHBRCJ-ZKWXMUAHSA-N 0 0 200.328 1.814 10 30 BDEERN N#C[C@@H]1COCCN1C[C@H]1CCCC1(F)F ZINC000336186931 134121617 /nfs/dbraw/zinc/12/16/17/134121617.db2.gz GGRANMDQJJRBTB-NXEZZACHSA-N 0 0 230.258 1.646 10 30 BDEERN CC1CCN(Cc2nn(C)cc2CC#N)CC1 ZINC000675056471 538478375 /nfs/dbraw/zinc/47/83/75/538478375.db2.gz QXALNABBQWMBMD-UHFFFAOYSA-N 0 0 232.331 1.718 10 30 BDEERN N#CC1(C(=O)N2C[C@H]3CCC[C@@H]32)CCOCC1 ZINC000609995399 356679657 /nfs/dbraw/zinc/67/96/57/356679657.db2.gz DZQVAVNAFRNMFP-MNOVXSKESA-N 0 0 234.299 1.318 10 30 BDEERN Cc1cnccc1-c1cc(C#N)c(=O)[nH]c1C ZINC000026144811 356668204 /nfs/dbraw/zinc/66/82/04/356668204.db2.gz DJIVFYYAGSEEHN-UHFFFAOYSA-N 0 0 225.251 1.925 10 30 BDEERN CC(C)(C#N)CCn1cc(N)ccc1=O ZINC000083638968 538515010 /nfs/dbraw/zinc/51/50/10/538515010.db2.gz QNIOBXDXQLZFBG-UHFFFAOYSA-N 0 0 205.261 1.370 10 30 BDEERN C#Cc1ccc(NC(=O)CC(=O)OCC)cc1 ZINC000675079165 538517337 /nfs/dbraw/zinc/51/73/37/538517337.db2.gz QLXVDLFKPNJSLC-UHFFFAOYSA-N 0 0 231.251 1.560 10 30 BDEERN CC(C)(C)OC(=O)N1CC2(C1)OCC[C@H]2C#N ZINC000675079287 538518242 /nfs/dbraw/zinc/51/82/42/538518242.db2.gz BUNXKTQZIMOGMW-VIFPVBQESA-N 0 0 238.287 1.536 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]1(C)Cc1ccccc1 ZINC000084324835 538532833 /nfs/dbraw/zinc/53/28/33/538532833.db2.gz GYKBQIHYDPIGSR-WCQYABFASA-N 0 0 220.268 1.950 10 30 BDEERN CC[C@]1(COC)O[C@]1(C(=O)OC)C(C)C ZINC000086182534 538550268 /nfs/dbraw/zinc/55/02/68/538550268.db2.gz BTAHGEVKYSNHKT-MNOVXSKESA-N 0 0 216.277 1.380 10 30 BDEERN CCOC(=O)[C@@]1(CC)OC12CCOCC2 ZINC000086166141 538552359 /nfs/dbraw/zinc/55/23/59/538552359.db2.gz WMRYHRMBVGKTNA-LLVKDONJSA-N 0 0 214.261 1.278 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(COC)C(C)C ZINC000087500633 538566816 /nfs/dbraw/zinc/56/68/16/538566816.db2.gz CCAYCDDKOXAVDG-RYUDHWBXSA-N 0 0 230.304 1.770 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@@]2(C)C(=O)OC ZINC000227198642 538617429 /nfs/dbraw/zinc/61/74/29/538617429.db2.gz RBEHRNSLGWNYPA-ADEWGFFLSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)cn1 ZINC000156529626 538786881 /nfs/dbraw/zinc/78/68/81/538786881.db2.gz JTNFMFAKLZXXHB-ONGXEEELSA-N 0 0 225.219 1.398 10 30 BDEERN C[C@@H](O[C@]1(C#N)CS[C@H](C)C1)[C@H](C)O ZINC000300027648 357173134 /nfs/dbraw/zinc/17/31/34/357173134.db2.gz CUAFMHADJJRBGB-UTINFBMNSA-N 0 0 215.318 1.560 10 30 BDEERN CC[N@H+](CC(C)C)C1CC(C#CC(=O)[O-])C1 ZINC000685950768 538894225 /nfs/dbraw/zinc/89/42/25/538894225.db2.gz YRVPSBHUJSMXIR-UHFFFAOYSA-N 0 0 223.316 1.831 10 30 BDEERN N#Cc1ccc(N2CCC[C@H]2CCCO)nc1 ZINC000052761617 358229658 /nfs/dbraw/zinc/22/96/58/358229658.db2.gz JMALDQTXHIFVPE-LBPRGKRZSA-N 0 0 231.299 1.695 10 30 BDEERN C=C(COC)On1nnc2ccccc21 ZINC000584612961 358276904 /nfs/dbraw/zinc/27/69/04/358276904.db2.gz ZTPFIYRJZRWNNU-UHFFFAOYSA-N 0 0 205.217 1.020 10 30 BDEERN N#Cc1cn(-c2ccc(Br)cc2)nn1 ZINC000584613464 358277688 /nfs/dbraw/zinc/27/76/88/358277688.db2.gz UIYNHTHJKZMFDS-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN CCOC(=O)COc1ccnc(Cl)c1C#N ZINC000584603232 358261485 /nfs/dbraw/zinc/26/14/85/358261485.db2.gz ZCYWFGDYQVFJEU-UHFFFAOYSA-N 0 0 240.646 1.549 10 30 BDEERN C#CC[C@@](O)(C(=O)OC)c1ccccc1 ZINC000584606775 358266552 /nfs/dbraw/zinc/26/65/52/358266552.db2.gz RZOPNPJMPWFRRK-LBPRGKRZSA-N 0 0 204.225 1.071 10 30 BDEERN C#CC#Cc1cc([N+](=O)[O-])ccc1NC(N)=O ZINC000584615751 358280555 /nfs/dbraw/zinc/28/05/55/358280555.db2.gz QRXVCKVUNVGISL-UHFFFAOYSA-N 0 0 229.195 1.070 10 30 BDEERN CO/N=C(\C)c1cc(OC)ccc1[N+](=O)[O-] ZINC000584609742 358271213 /nfs/dbraw/zinc/27/12/13/358271213.db2.gz YGUWSLGVAOLGNO-YRNVUSSQSA-N 0 0 224.216 1.974 10 30 BDEERN CC(C)(C)S(=O)(=O)/N=C1/C=CCC1 ZINC000584610063 358272376 /nfs/dbraw/zinc/27/23/76/358272376.db2.gz FCABGFZWUREOHI-NTMALXAHSA-N 0 0 201.291 1.906 10 30 BDEERN COC(=O)C(=O)/C=C/c1c(F)cccc1F ZINC000584610271 358273371 /nfs/dbraw/zinc/27/33/71/358273371.db2.gz WGFLNUXZQKIRRY-AATRIKPKSA-N 0 0 226.178 1.720 10 30 BDEERN CCN(CC)C(=O)C#CC#Cc1ccccc1 ZINC000584624091 358291957 /nfs/dbraw/zinc/29/19/57/358291957.db2.gz RZITUXKSMQZEFS-UHFFFAOYSA-N 0 0 225.291 1.910 10 30 BDEERN C[C@H](c1ccccc1)[C@H]1O[C@@H](O)C=CC1=O ZINC000584625648 358294815 /nfs/dbraw/zinc/29/48/15/358294815.db2.gz OFSPVQVCKZIIPZ-OASPWFOLSA-N 0 0 218.252 1.633 10 30 BDEERN C[C@]12C=CC(=O)C[C@@H]1CCC21OCCO1 ZINC000584659910 358311909 /nfs/dbraw/zinc/31/19/09/358311909.db2.gz ZDNQDYTUOWCFKC-ONGXEEELSA-N 0 0 208.257 1.675 10 30 BDEERN C[C@H]1N=C(c2ccc(C#N)cc2)OC1=O ZINC000584660735 358311931 /nfs/dbraw/zinc/31/19/31/358311931.db2.gz KTLGYCDLTNOHIZ-SSDOTTSWSA-N 0 0 200.197 1.250 10 30 BDEERN CCOC(=O)C1=C(NNc2ccccc2)COC1 ZINC000584632573 358315295 /nfs/dbraw/zinc/31/52/95/358315295.db2.gz PKYBYODIPCELKO-HTEPKEGRSA-N 0 0 248.282 1.664 10 30 BDEERN N#C[C@]1(C2CC2)CCN(c2ccnc(N)c2)C1=O ZINC000584633612 358317566 /nfs/dbraw/zinc/31/75/66/358317566.db2.gz ADNXFIKKXJJPGG-ZDUSSCGKSA-N 0 0 242.282 1.151 10 30 BDEERN Cc1cc2c(ccn(CCC=O)c2=O)o1 ZINC000584641678 358327352 /nfs/dbraw/zinc/32/73/52/358327352.db2.gz FBQCTERVSRSCPK-UHFFFAOYSA-N 0 0 205.213 1.492 10 30 BDEERN CC(=O)C#Cc1cc(Br)cnc1N ZINC000584642584 358328014 /nfs/dbraw/zinc/32/80/14/358328014.db2.gz JJJFPMHVWKUWSU-UHFFFAOYSA-N 0 0 239.072 1.197 10 30 BDEERN N/C(COc1ccc2cocc2c1)=N/O ZINC000231528690 358417748 /nfs/dbraw/zinc/41/77/48/358417748.db2.gz MDRSVIQSSRNCGY-UHFFFAOYSA-N 0 0 206.201 1.558 10 30 BDEERN C=C(Br)CN1C[C@H](F)C[C@@H]1CO ZINC000307494188 358440031 /nfs/dbraw/zinc/44/00/31/358440031.db2.gz QYNXGPNKHPVPOM-HTQZYQBOSA-N 0 0 238.100 1.300 10 30 BDEERN C=CCNC(=O)[C@@H](C)NC(=O)Nc1ccccc1 ZINC000045479882 358562454 /nfs/dbraw/zinc/56/24/54/358562454.db2.gz WNBRMVZSDGTAHE-SNVBAGLBSA-N 0 0 247.298 1.499 10 30 BDEERN Cc1nnccc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000611076511 358588620 /nfs/dbraw/zinc/58/86/20/358588620.db2.gz CGOYEERLRLFIAL-KOLCDFICSA-N 0 0 230.271 1.207 10 30 BDEERN C=CC(=O)Nc1c(C#N)cccc1OC ZINC000231104440 358875286 /nfs/dbraw/zinc/87/52/86/358875286.db2.gz QHCSBCQQRIYTBZ-UHFFFAOYSA-N 0 0 202.213 1.691 10 30 BDEERN CS[C@@H]1CCC[C@@H]1NC(=O)[C@H](C)C#N ZINC000300357777 358970798 /nfs/dbraw/zinc/97/07/98/358970798.db2.gz PKMYKNYLCPFBGK-HRDYMLBCSA-N 0 0 212.318 1.546 10 30 BDEERN C#CC[C@@H](N)c1nc(C(F)(F)F)no1 ZINC000130264437 358994774 /nfs/dbraw/zinc/99/47/74/358994774.db2.gz OCGSXNSOAJDMRK-SCSAIBSYSA-N 0 0 205.139 1.112 10 30 BDEERN C[C@H]1CC[C@@H](CNC(=O)C#CBr)C1 ZINC000306187097 359002727 /nfs/dbraw/zinc/00/27/27/359002727.db2.gz ADJWKOHUUUJDSW-DTWKUNHWSA-N 0 0 244.132 1.895 10 30 BDEERN N#C[C@]1(Cc2csnn2)CCCOC1 ZINC000306250168 359448047 /nfs/dbraw/zinc/44/80/47/359448047.db2.gz YGTRWWLFENYLDX-SECBINFHSA-N 0 0 209.274 1.401 10 30 BDEERN CCN(C[C@@H](C)C#N)C(=O)NC(C)(C)C ZINC000042249419 169878510 /nfs/dbraw/zinc/87/85/10/169878510.db2.gz WFWHMVZYMXBCCX-VIFPVBQESA-N 0 0 211.309 1.976 10 30 BDEERN COc1ccsc1C(=O)C(C#N)C#N ZINC000169175455 359671560 /nfs/dbraw/zinc/67/15/60/359671560.db2.gz SDPVYGZEIBMHDH-UHFFFAOYSA-N 0 0 206.226 1.603 10 30 BDEERN C=CCSc1nc(NN)ncc1Cl ZINC000306413399 359823998 /nfs/dbraw/zinc/82/39/98/359823998.db2.gz MVIHYCHSNNGMSE-UHFFFAOYSA-N 0 0 216.697 1.694 10 30 BDEERN C=C(C)[C@H](O)c1c(Br)nnn1C ZINC000306457542 360047177 /nfs/dbraw/zinc/04/71/77/360047177.db2.gz VNAMZKFCLIFTCP-LURJTMIESA-N 0 0 232.081 1.187 10 30 BDEERN C[C@@H](Nc1snc(Cl)c1C#N)[C@H](C)O ZINC000306444645 360003736 /nfs/dbraw/zinc/00/37/36/360003736.db2.gz RXSHSHNIQPMVCJ-UHNVWZDZSA-N 0 0 231.708 1.849 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1snc(Cl)c1C#N ZINC000306444644 360004429 /nfs/dbraw/zinc/00/44/29/360004429.db2.gz RXSHSHNIQPMVCJ-RFZPGFLSSA-N 0 0 231.708 1.849 10 30 BDEERN N#Cc1snc(Cl)c1NCCCO ZINC000306462551 360074442 /nfs/dbraw/zinc/07/44/42/360074442.db2.gz HUZUMPBKGVOIDD-UHFFFAOYSA-N 0 0 217.681 1.462 10 30 BDEERN CC(C)[C@@H](NC(=O)C#CBr)C1CC1 ZINC000306504492 360303163 /nfs/dbraw/zinc/30/31/63/360303163.db2.gz ZLEUCVSUXVBRSE-SNVBAGLBSA-N 0 0 244.132 1.893 10 30 BDEERN COC(=O)CNc1ccc(C#N)cc1F ZINC000035962575 360364049 /nfs/dbraw/zinc/36/40/49/360364049.db2.gz NKICZRXKSYPCLO-UHFFFAOYSA-N 0 0 208.192 1.282 10 30 BDEERN C[S@](=O)NC1(C#N)CCCCCCC1 ZINC000306610174 360611153 /nfs/dbraw/zinc/61/11/53/360611153.db2.gz AIOGIBYDFFZHLW-AWEZNQCLSA-N 0 0 214.334 1.876 10 30 BDEERN CCOC(=O)c1c(C)c(C#N)ccc1O ZINC000169591997 360681371 /nfs/dbraw/zinc/68/13/71/360681371.db2.gz FGQZQXMARIGNMI-UHFFFAOYSA-N 0 0 205.213 1.749 10 30 BDEERN O=CC[C@]1(O)CCO[C@H](C(F)(F)F)C1 ZINC000306611205 360793322 /nfs/dbraw/zinc/79/33/22/360793322.db2.gz FWDJWBJQWQMSTN-BQBZGAKWSA-N 0 0 212.167 1.048 10 30 BDEERN COc1ncc(C#N)cc1OC(F)(F)F ZINC000238400859 360996476 /nfs/dbraw/zinc/99/64/76/360996476.db2.gz HLVGANONLOKJMF-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN C=CC[C@H]1CC[N@@H+](Cc2oncc2C(=O)[O-])C1 ZINC000629366790 361014052 /nfs/dbraw/zinc/01/40/52/361014052.db2.gz XOEZTCJKSBNHQC-VIFPVBQESA-N 0 0 236.271 1.771 10 30 BDEERN C=CC[C@@H]1CC[N@@H+](Cc2oncc2C(=O)[O-])C1 ZINC000629366789 361014177 /nfs/dbraw/zinc/01/41/77/361014177.db2.gz XOEZTCJKSBNHQC-SECBINFHSA-N 0 0 236.271 1.771 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ncc1C=O ZINC000238526062 361139467 /nfs/dbraw/zinc/13/94/67/361139467.db2.gz BENQCVICWKGASG-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1cc(=O)[nH]c(OC(F)(F)F)c1 ZINC000238684457 361178993 /nfs/dbraw/zinc/17/89/93/361178993.db2.gz HAURVWLBKJMROT-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1nc(OC(F)(F)F)ccc1N ZINC000238609888 361162977 /nfs/dbraw/zinc/16/29/77/361162977.db2.gz ORXWUKOHUYHUHS-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cnc(F)cc1OC(F)(F)F ZINC000238610192 361162983 /nfs/dbraw/zinc/16/29/83/361162983.db2.gz XZVIMBLFNFNULU-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN C=CCN(CCO)c1nc(C)cc(C)n1 ZINC000158670837 361207834 /nfs/dbraw/zinc/20/78/34/361207834.db2.gz CDDSUWYIFXKLJB-UHFFFAOYSA-N 0 0 207.277 1.078 10 30 BDEERN Cn1cc(C=O)c(-c2ccc(C#N)cc2)n1 ZINC000036894414 361575670 /nfs/dbraw/zinc/57/56/70/361575670.db2.gz JEJIMSCXLGDPSL-UHFFFAOYSA-N 0 0 211.224 1.771 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]1(C)C(C)(C)OC ZINC000300892206 541309699 /nfs/dbraw/zinc/30/96/99/541309699.db2.gz BLVREJMKKRRCCA-XVKPBYJWSA-N 0 0 202.250 1.132 10 30 BDEERN Cc1nc(N2CC[C@@H](O)C[C@H]2C)ccc1C#N ZINC000601214580 364597190 /nfs/dbraw/zinc/59/71/90/364597190.db2.gz ZMTBTGBIONUPLQ-BXKDBHETSA-N 0 0 231.299 1.611 10 30 BDEERN N#Cc1cncc(N2C[C@@H]3CCC[C@@H]32)n1 ZINC000574266835 365021508 /nfs/dbraw/zinc/02/15/08/365021508.db2.gz GPZYESLDYQDTGO-WPRPVWTQSA-N 0 0 200.245 1.337 10 30 BDEERN C#CCCC(=O)Nc1cc(C)ncc1OC1CC1 ZINC000675080722 541468203 /nfs/dbraw/zinc/46/82/03/541468203.db2.gz UEFACDLYKSYRKA-UHFFFAOYSA-N 0 0 244.294 1.705 10 30 BDEERN CCOC[C@]1(C)O[C@@]1(C(=O)OC)C(C)C ZINC000230081271 541500110 /nfs/dbraw/zinc/50/01/10/541500110.db2.gz XBWPDKGIBPZBAW-WDEREUQCSA-N 0 0 216.277 1.380 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCCC[C@@H]2OC ZINC000233967585 541509573 /nfs/dbraw/zinc/50/95/73/541509573.db2.gz ZUUQJDMELWZNMV-ATZCPNFKSA-N 0 0 214.261 1.276 10 30 BDEERN CCO[C@H]1C[C@H](NCC#N)C12CCOCC2 ZINC000367016529 367073108 /nfs/dbraw/zinc/07/31/08/367073108.db2.gz QSZMUIRFMKZWHR-QWRGUYRKSA-N 0 0 224.304 1.074 10 30 BDEERN C=C(Br)CNc1nccc(N)n1 ZINC000161661690 370869784 /nfs/dbraw/zinc/86/97/84/370869784.db2.gz TXHWWEDTTJEWTQ-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN CC1CC(C#N)(C(=O)N2CCC[C@H](O)[C@@H]2C)C1 ZINC000384954473 367763672 /nfs/dbraw/zinc/76/36/72/367763672.db2.gz GPMUOIGDKVDXCI-ZRZGDYATSA-N 0 0 236.315 1.298 10 30 BDEERN N#Cc1ccc(C(N)=O)c(C(F)(F)F)c1 ZINC000140470703 368347247 /nfs/dbraw/zinc/34/72/47/368347247.db2.gz LBHYYXMWZHNZLR-UHFFFAOYSA-N 0 0 214.146 1.676 10 30 BDEERN ClC(Cl)(Cl)/C=N/n1cnnc1 ZINC000032107010 368374822 /nfs/dbraw/zinc/37/48/22/368374822.db2.gz PVBPLGZPAZUIIO-BCTAIJSYSA-N 0 0 213.455 1.482 10 30 BDEERN NC(=S)N/N=C/c1ccc(F)cc1F ZINC000084146983 368849716 /nfs/dbraw/zinc/84/97/16/368849716.db2.gz XKTNIILEZQMDHZ-UUILKARUSA-N 0 0 215.228 1.132 10 30 BDEERN C=CCOC(=O)OC(=C)C(=O)OCC=C ZINC000005157802 369005696 /nfs/dbraw/zinc/00/56/96/369005696.db2.gz KAXRAOCFCSJAGT-UHFFFAOYSA-N 0 0 212.201 1.569 10 30 BDEERN c1nn(C[C@@H]2CO2)cc1-c1ccccc1 ZINC000054961344 369117859 /nfs/dbraw/zinc/11/78/59/369117859.db2.gz HWBKDOWXFWUDQI-GFCCVEGCSA-N 0 0 200.241 1.949 10 30 BDEERN N#CC[C@@H](c1ccccc1)N1CCOCC1 ZINC000055019899 369121077 /nfs/dbraw/zinc/12/10/77/369121077.db2.gz BQFLXQKHKBZMKR-ZDUSSCGKSA-N 0 0 216.284 1.974 10 30 BDEERN C=CCC1(NC(=O)[C@H]2CNC(=O)C2)CCCC1 ZINC000619103757 369283848 /nfs/dbraw/zinc/28/38/48/369283848.db2.gz BKWZIEWDNYGMER-SNVBAGLBSA-N 0 0 236.315 1.128 10 30 BDEERN N#Cc1cncnc1NC[C@@H]1CCCC[C@@H]1O ZINC000302552289 369395257 /nfs/dbraw/zinc/39/52/57/369395257.db2.gz XIZIYMQITZQQJK-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN Cc1ccc(C[N@@H+](C)[C@H](C)C(=O)[O-])cc1C#N ZINC000600704298 369560057 /nfs/dbraw/zinc/56/00/57/369560057.db2.gz ZRQGCVCSEGSCHA-SNVBAGLBSA-N 0 0 232.283 1.772 10 30 BDEERN CC[C@](C)(C#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251212798 369737903 /nfs/dbraw/zinc/73/79/03/369737903.db2.gz DPTFFNIDPXQZFW-DTHBNOIPSA-N 0 0 206.289 1.841 10 30 BDEERN Cc1nc(C#N)n(C[C@H](O)C(C)(C)C)c1C ZINC000603347212 369931726 /nfs/dbraw/zinc/93/17/26/369931726.db2.gz AHGPTHUVWCPZEM-JTQLQIEISA-N 0 0 221.304 1.779 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(C#N)cn1 ZINC000111277220 370120863 /nfs/dbraw/zinc/12/08/63/370120863.db2.gz VFIWBNZURPQJOS-XCBNKYQSSA-N 0 0 201.229 1.091 10 30 BDEERN CC(C)(C#N)/[N+]([O-])=C/c1cccc([N+](=O)[O-])c1 ZINC000225408267 370551001 /nfs/dbraw/zinc/55/10/01/370551001.db2.gz SRXXMRYUYMOZSP-QPEQYQDCSA-N 0 0 234.235 1.718 10 30 BDEERN COc1ncc(CN[C@H]2CCC[C@H]2C#N)s1 ZINC000390678384 371227196 /nfs/dbraw/zinc/22/71/96/371227196.db2.gz WKNFPUCHGRXYQK-WPRPVWTQSA-N 0 0 237.328 1.934 10 30 BDEERN N#Cc1cccc(N2CC[C@@H](CCO)C2)n1 ZINC000161926392 371583125 /nfs/dbraw/zinc/58/31/25/371583125.db2.gz DXHIWSDDJPVVHP-JTQLQIEISA-N 0 0 217.272 1.162 10 30 BDEERN N#Cc1ccc(NCC[C@@H]2CCCO2)cn1 ZINC000131886433 371706588 /nfs/dbraw/zinc/70/65/88/371706588.db2.gz JYCQUAKOVBONMH-LBPRGKRZSA-N 0 0 217.272 1.934 10 30 BDEERN C#CC[C@H](N)C(=O)c1c(F)cccc1F ZINC000226827814 371749668 /nfs/dbraw/zinc/74/96/68/371749668.db2.gz JUCCCLLTUBNFAU-VIFPVBQESA-N 0 0 209.195 1.498 10 30 BDEERN Cc1cccc(N/C(N)=N/O)c1Br ZINC000132192796 371763373 /nfs/dbraw/zinc/76/33/73/371763373.db2.gz ZLWLRKZYTXYBOE-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN CNc1nn(Cc2ccccc2)c(N)c1C#N ZINC000227317061 371829810 /nfs/dbraw/zinc/82/98/10/371829810.db2.gz MZXZWQWQFCWRBW-UHFFFAOYSA-N 0 0 227.271 1.427 10 30 BDEERN N#Cc1cc(N)ccc1I ZINC000132988492 371964196 /nfs/dbraw/zinc/96/41/96/371964196.db2.gz WGHCNVPVZGULDI-UHFFFAOYSA-N 0 0 244.035 1.745 10 30 BDEERN C[C@@]1(C(=O)/C=C/c2ccc3c(c2)OCO3)CO1 ZINC000217383243 371947977 /nfs/dbraw/zinc/94/79/77/371947977.db2.gz MDSMKHMMZRJGQI-LQPUYASZSA-N 0 0 232.235 1.787 10 30 BDEERN C[C@@](O)(C=O)Cc1ccc(Cl)cc1F ZINC000163229681 371955235 /nfs/dbraw/zinc/95/52/35/371955235.db2.gz JADKPRPVKIWQCM-JTQLQIEISA-N 0 0 216.639 1.972 10 30 BDEERN O=C(C#CBr)N[C@@H]1CCCSC1 ZINC000306562700 372037022 /nfs/dbraw/zinc/03/70/22/372037022.db2.gz UQLMDVDRDOQZJF-SSDOTTSWSA-N 0 0 248.145 1.354 10 30 BDEERN Cc1csc(Cl)c1C(=O)NCC#N ZINC000306301385 372009719 /nfs/dbraw/zinc/00/97/19/372009719.db2.gz GKJPXGHPJCWQEX-UHFFFAOYSA-N 0 0 214.677 1.963 10 30 BDEERN CN[C@@]1(C#N)CCN(Cc2ccccc2)[C@H]1C ZINC000306778152 372067173 /nfs/dbraw/zinc/06/71/73/372067173.db2.gz PRUCPHZUKPFQAV-GXTWGEPZSA-N 0 0 229.327 1.763 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)C#CBr)CS1 ZINC000307487174 372120568 /nfs/dbraw/zinc/12/05/68/372120568.db2.gz CJDDWIHEXZAVDB-RNFRBKRXSA-N 0 0 248.145 1.352 10 30 BDEERN N#CC1(CO)CC(OCc2cccc(N)c2)C1 ZINC000606302703 372091940 /nfs/dbraw/zinc/09/19/40/372091940.db2.gz RYTQKCNXKCFWNW-UHFFFAOYSA-N 0 0 232.283 1.450 10 30 BDEERN CCC(=O)[C@@H](C)n1cnc(C#N)c1C#N ZINC000164674927 372183028 /nfs/dbraw/zinc/18/30/28/372183028.db2.gz STECMTGEWHJTBF-SSDOTTSWSA-N 0 0 202.217 1.167 10 30 BDEERN C#C[C@H](C)Nc1nc(Cl)nc(OCC)n1 ZINC000229336068 372143902 /nfs/dbraw/zinc/14/39/02/372143902.db2.gz CRVPKXFILQBYFQ-LURJTMIESA-N 0 0 226.667 1.357 10 30 BDEERN C[C@H]1OCC[C@@H]1NC(=O)C1(C#N)CCCCC1 ZINC000134260605 372188178 /nfs/dbraw/zinc/18/81/78/372188178.db2.gz HMTNMKNQADPDOZ-MNOVXSKESA-N 0 0 236.315 1.754 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)C1(C#N)CCCC1 ZINC000134260471 372188214 /nfs/dbraw/zinc/18/82/14/372188214.db2.gz WKTQBCFNUUMXBH-NXEZZACHSA-N 0 0 222.288 1.364 10 30 BDEERN CN1CCC[C@@](C#N)(NCc2ccccc2)C1 ZINC000134317200 372194266 /nfs/dbraw/zinc/19/42/66/372194266.db2.gz MYUWEBVURORRND-AWEZNQCLSA-N 0 0 229.327 1.764 10 30 BDEERN CCNC(=S)NN=C1CCCSC1 ZINC000378866805 372899360 /nfs/dbraw/zinc/89/93/60/372899360.db2.gz COUAIEFOEMNUMM-UHFFFAOYSA-N 0 0 217.363 1.353 10 30 BDEERN CCn1c(C)nnc1CN(CC#N)C1CCCC1 ZINC000172571694 205483025 /nfs/dbraw/zinc/48/30/25/205483025.db2.gz JCFRFQGXLKYFCU-UHFFFAOYSA-N 0 0 247.346 1.875 10 30 BDEERN O=C([O-])[C@@H](CS)[NH2+]CCc1ccccc1 ZINC000013472453 182501897 /nfs/dbraw/zinc/50/18/97/182501897.db2.gz TZUOMPROKVAFNT-SNVBAGLBSA-N 0 0 225.313 1.202 10 30 BDEERN CCOC(=O)C1CCN([C@H](C#N)CC)CC1 ZINC000043556193 170192941 /nfs/dbraw/zinc/19/29/41/170192941.db2.gz LYGMPWYQZFCUGU-NSHDSACASA-N 0 0 224.304 1.564 10 30 BDEERN O=C1CCCN1Cc1ccc(C#CCCO)cc1 ZINC000049591039 182731497 /nfs/dbraw/zinc/73/14/97/182731497.db2.gz RLBNKEOGSRSFLC-UHFFFAOYSA-N 0 0 243.306 1.543 10 30 BDEERN OCCC#Cc1cc(Cn2ccnc2)ccc1F ZINC000049619030 183040893 /nfs/dbraw/zinc/04/08/93/183040893.db2.gz OCMVDSGLEQTJMJ-UHFFFAOYSA-N 0 0 244.269 1.804 10 30 BDEERN OCCC#Cc1ccc(Cn2cncn2)c(F)c1 ZINC000049618967 183042292 /nfs/dbraw/zinc/04/22/92/183042292.db2.gz NAEVJOOXRAPFBF-UHFFFAOYSA-N 0 0 245.257 1.199 10 30 BDEERN OCC#Cc1ccc(Cn2ccnc2)c(F)c1 ZINC000049619019 183031996 /nfs/dbraw/zinc/03/19/96/183031996.db2.gz OVLKLRABESAMGG-UHFFFAOYSA-N 0 0 230.242 1.414 10 30 BDEERN OCC#Cc1cccc(COC2CCOCC2)c1 ZINC000049622166 183033922 /nfs/dbraw/zinc/03/39/22/183033922.db2.gz ZISXYDLMQNCQSU-UHFFFAOYSA-N 0 0 246.306 1.726 10 30 BDEERN OCc1cc2[nH]ccc2c(OC[C@H]2CO2)c1 ZINC000147191172 183162059 /nfs/dbraw/zinc/16/20/59/183162059.db2.gz KLXCCAHKAQVZID-SECBINFHSA-N 0 0 219.240 1.438 10 30 BDEERN CCCN[C@H](C#N)c1c(C)nn(C)c1C ZINC000035611622 169283617 /nfs/dbraw/zinc/28/36/17/169283617.db2.gz ABGRCKFXPHGELO-SNVBAGLBSA-N 0 0 206.293 1.601 10 30 BDEERN CCCOCCC(=O)N(CCC#N)C1CC1 ZINC000054434776 169308814 /nfs/dbraw/zinc/30/88/14/169308814.db2.gz HRGVMFZZDBYYGD-UHFFFAOYSA-N 0 0 224.304 1.708 10 30 BDEERN CCC[C@@H](C)C(=O)N(CC)C[C@@H](C)/C(N)=N/O ZINC000042445780 169348192 /nfs/dbraw/zinc/34/81/92/169348192.db2.gz AYUQXNBXZLLJMI-NXEZZACHSA-N 0 0 243.351 1.654 10 30 BDEERN CCC[C@@H](CC)NC(=O)[C@@H](/C(N)=N/O)C(C)C ZINC000050407659 169377552 /nfs/dbraw/zinc/37/75/52/169377552.db2.gz HDPSYGCOHYCOAD-NXEZZACHSA-N 0 0 243.351 1.700 10 30 BDEERN C=C(C)CN(C)Cc1nnnn1C(C)C ZINC000181304159 134335012 /nfs/dbraw/zinc/33/50/12/134335012.db2.gz DXEJRTXUKZWHRI-UHFFFAOYSA-N 0 0 209.297 1.262 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C=O ZINC000075824226 166656144 /nfs/dbraw/zinc/65/61/44/166656144.db2.gz PABLOPMZCFQFHB-SFYZADRCSA-N 0 0 217.240 1.533 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1ccc(C#N)nn1 ZINC000301964752 169535027 /nfs/dbraw/zinc/53/50/27/169535027.db2.gz JTWHANSWTIUSDJ-WPRPVWTQSA-N 0 0 202.261 1.949 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(F)cc1C#N ZINC000575647591 383821465 /nfs/dbraw/zinc/82/14/65/383821465.db2.gz MFGQPMUSXTXTCR-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN COC(=O)c1[nH]c2ccccc2c1/C=N\O ZINC000001384576 383896104 /nfs/dbraw/zinc/89/61/04/383896104.db2.gz JHOPJHRKUMGBEK-SDQBBNPISA-N 0 0 218.212 1.763 10 30 BDEERN C[C@H]1C[C@H](O)CN(Cc2ccc(F)cc2C#N)C1 ZINC000335586402 384312486 /nfs/dbraw/zinc/31/24/86/384312486.db2.gz NZFVVNHXRUKPLL-HZMBPMFUSA-N 0 0 248.301 1.900 10 30 BDEERN CC[C@H](NS(=O)(=O)[C@@H](C)C#N)C(C)C ZINC000083922074 384349232 /nfs/dbraw/zinc/34/92/32/384349232.db2.gz NJZVITBJLMPXBM-IUCAKERBSA-N 0 0 218.322 1.252 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@](C)(C=O)C1 ZINC000095883917 384404419 /nfs/dbraw/zinc/40/44/19/384404419.db2.gz WMUWPLWYXGELEE-LLVKDONJSA-N 0 0 213.277 1.832 10 30 BDEERN N#CCc1c(C=O)ccc(OC(F)F)c1CO ZINC000575660976 384409489 /nfs/dbraw/zinc/40/94/89/384409489.db2.gz CTIDBJMSEYHSSU-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN N#CCc1cc(OC(F)F)cc(CO)c1C=O ZINC000575662202 384420616 /nfs/dbraw/zinc/42/06/16/384420616.db2.gz ZGHNYGXOYSESIS-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN Cc1nsc(N[C@H]2CCO[C@@H]2C)c1C#N ZINC000134603466 384376425 /nfs/dbraw/zinc/37/64/25/384376425.db2.gz QVFVNWAYWNITTP-APPZFPTMSA-N 0 0 223.301 1.913 10 30 BDEERN N#Cc1cccc([C@@]2(O)CCSC2)c1 ZINC000260370052 384389307 /nfs/dbraw/zinc/38/93/07/384389307.db2.gz BWCZYJRDVGMOSA-LLVKDONJSA-N 0 0 205.282 1.883 10 30 BDEERN Cn1cncc1CN[C@H]1CCC[C@H]1C#N ZINC000085169567 384509424 /nfs/dbraw/zinc/50/94/24/384509424.db2.gz JDKFZFOPIJTKDY-ONGXEEELSA-N 0 0 204.277 1.202 10 30 BDEERN CO[C@H]1C[C@H](CO)[N@H+](CCC(C)(C)C#N)C1 ZINC000309786459 384608901 /nfs/dbraw/zinc/60/89/01/384608901.db2.gz SRUNWICONWDWFE-MNOVXSKESA-N 0 0 226.320 1.008 10 30 BDEERN COC[C@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000103433518 384630900 /nfs/dbraw/zinc/63/09/00/384630900.db2.gz LIBQBLGRVDOINN-GXSJLCMTSA-N 0 0 212.293 1.323 10 30 BDEERN N#Cc1cccc(NCC2CC(O)C2)n1 ZINC000084448660 384712541 /nfs/dbraw/zinc/71/25/41/384712541.db2.gz GDPPNVIOHLSBRM-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN Cc1ccc(C#N)c(NCC2CC(O)C2)n1 ZINC000084448755 384712832 /nfs/dbraw/zinc/71/28/32/384712832.db2.gz KJEQXUQJZIUNCF-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN Cc1cnn(C)c1CN[C@@H]1CCC[C@@H]1C#N ZINC000309860811 384879671 /nfs/dbraw/zinc/87/96/71/384879671.db2.gz MMGHOQDWGKVUOU-GHMZBOCLSA-N 0 0 218.304 1.510 10 30 BDEERN N#CCc1cc(N)c(O)cc1Br ZINC000575714805 384867470 /nfs/dbraw/zinc/86/74/70/384867470.db2.gz SGSMBSDIXMINNJ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN CC[C@@H](C#N)NC(=O)c1cccc(F)c1C#N ZINC000188914915 385042138 /nfs/dbraw/zinc/04/21/38/385042138.db2.gz OFRVFVTWBWFVKB-QMMMGPOBSA-N 0 0 231.230 1.729 10 30 BDEERN COC(=O)c1c(C)[nH]c2cc(C#N)cnc21 ZINC000034310668 385146039 /nfs/dbraw/zinc/14/60/39/385146039.db2.gz IELNVZHNSAFROS-UHFFFAOYSA-N 0 0 215.212 1.530 10 30 BDEERN C[C@@H](CNc1cccc(F)c1C#N)[S@@](C)=O ZINC000135514590 385165933 /nfs/dbraw/zinc/16/59/33/385165933.db2.gz YRKJOWNKTMVKOB-PWJLMRLQSA-N 0 0 240.303 1.876 10 30 BDEERN COC(=O)c1ccc2c(C#N)n[nH]c2c1 ZINC000167276299 385306389 /nfs/dbraw/zinc/30/63/89/385306389.db2.gz ROBGLDDGCODEOT-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN Cc1c[nH]nc1CN[C@H]1CCC[C@H]1C#N ZINC000308948878 385309258 /nfs/dbraw/zinc/30/92/58/385309258.db2.gz OOTXUWJBNRUDBD-UWVGGRQHSA-N 0 0 204.277 1.500 10 30 BDEERN CC(C)(C)OC(=O)NCC#Cc1cccnc1 ZINC000090636353 385416353 /nfs/dbraw/zinc/41/63/53/385416353.db2.gz HZFDXLUCJIGGLQ-UHFFFAOYSA-N 0 0 232.283 1.958 10 30 BDEERN N#CC1(C(=O)N2CCC(F)(F)C2)CC1 ZINC000259398413 385417082 /nfs/dbraw/zinc/41/70/82/385417082.db2.gz HPXVAWXANQUSFI-UHFFFAOYSA-N 0 0 200.188 1.158 10 30 BDEERN COc1cc(C#N)cc(N2CCC(=O)CC2)c1 ZINC000584598729 385468208 /nfs/dbraw/zinc/46/82/08/385468208.db2.gz FVHJRZQAYRZYKQ-UHFFFAOYSA-N 0 0 230.267 1.736 10 30 BDEERN Cc1nnc(N[C@@H]2CCO[C@H]2C)c(C#N)c1C ZINC000149796586 385517059 /nfs/dbraw/zinc/51/70/59/385517059.db2.gz KDJLAMMIGDMVEP-GXSJLCMTSA-N 0 0 232.287 1.554 10 30 BDEERN N#Cc1csc(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000309496029 385616908 /nfs/dbraw/zinc/61/69/08/385616908.db2.gz KFQQSOFBBRZLAH-SCZZXKLOSA-N 0 0 232.312 1.797 10 30 BDEERN C=CCC[C@@H](O)CN[C@@H](C)c1ncc(C)o1 ZINC000309526065 385660740 /nfs/dbraw/zinc/66/07/40/385660740.db2.gz COKAYKOFEMFOGU-WDEREUQCSA-N 0 0 224.304 1.961 10 30 BDEERN CC[C@@H]1CCC[C@@H](NS(=O)(=O)CCC#N)C1 ZINC000408457147 385705457 /nfs/dbraw/zinc/70/54/57/385705457.db2.gz ACVQZTDSGWTGSU-GHMZBOCLSA-N 0 0 244.360 1.788 10 30 BDEERN C=CCSC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040166838 385710660 /nfs/dbraw/zinc/71/06/60/385710660.db2.gz FDYXFWDOYUUSKX-SECBINFHSA-N 0 0 249.357 1.192 10 30 BDEERN C[C@@H]1C[C@H](C)[C@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000408458105 385716806 /nfs/dbraw/zinc/71/68/06/385716806.db2.gz DMPDBWJQYSQIMM-VWYCJHECSA-N 0 0 244.360 1.596 10 30 BDEERN Cc1cnc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000231651619 385749300 /nfs/dbraw/zinc/74/93/00/385749300.db2.gz WIGSPFGJIKNMOS-NXEZZACHSA-N 0 0 205.261 1.765 10 30 BDEERN COc1cncc(Br)c1C#N ZINC000260202903 385755748 /nfs/dbraw/zinc/75/57/48/385755748.db2.gz RRWIPBLNUWFORB-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN CCOC(=O)c1cc(C#N)c(OC)cc1OC ZINC000260305043 385833098 /nfs/dbraw/zinc/83/30/98/385833098.db2.gz XIGOCOJKTSKUJO-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN CC[C@H]1CCCN(c2nccc(C#N)n2)C1 ZINC000231897301 385858770 /nfs/dbraw/zinc/85/87/70/385858770.db2.gz XOGDEFVSMBCOLX-JTQLQIEISA-N 0 0 216.288 1.975 10 30 BDEERN COC(=O)c1cc(Cl)cc([O-])c1C#N ZINC000307312672 385849361 /nfs/dbraw/zinc/84/93/61/385849361.db2.gz SBQFUPVAADTQCO-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)CC(C)(C)O1 ZINC000231900110 385855240 /nfs/dbraw/zinc/85/52/40/385855240.db2.gz JXMYPICAFYSLNC-SECBINFHSA-N 0 0 232.287 1.352 10 30 BDEERN COC(=O)c1cc(C)cc(C#N)c1OC ZINC000260594061 385908913 /nfs/dbraw/zinc/90/89/13/385908913.db2.gz NZPLLNKSZPTQNA-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN C[C@@H]1C[C@H](C)CN1c1nccc(C#N)n1 ZINC000231906210 385877155 /nfs/dbraw/zinc/87/71/55/385877155.db2.gz GZOJTAIFCXYPBJ-DTWKUNHWSA-N 0 0 202.261 1.583 10 30 BDEERN COC[C@H](C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408331979 386094485 /nfs/dbraw/zinc/09/44/85/386094485.db2.gz TVXPWZMZALPTRM-AEJSXWLSSA-N 0 0 210.277 1.077 10 30 BDEERN O=C1NC(=Cc2ccc3c(c2)OCO3)C(=O)S1 ZINC000263619157 386156203 /nfs/dbraw/zinc/15/62/03/386156203.db2.gz XGJLNMAORFVSPS-XVNBXDOJSA-N 0 0 249.247 1.739 10 30 BDEERN C#CCNC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109080376 533174724 /nfs/dbraw/zinc/17/47/24/533174724.db2.gz YJTITYIIBIROIA-ZJUUUORDSA-N 0 0 235.233 1.818 10 30 BDEERN Cc1cnc(CN[C@@H]2CCC[C@H]2C#N)cn1 ZINC000061321032 386460282 /nfs/dbraw/zinc/46/02/82/386460282.db2.gz YNAFHXZYEUVVRS-CMPLNLGQSA-N 0 0 216.288 1.567 10 30 BDEERN CC(C)(C#N)C(=O)NCC[C@@H]1CCCO1 ZINC000044352936 386579879 /nfs/dbraw/zinc/57/98/79/386579879.db2.gz QEPXOKAOSVUMGR-VIFPVBQESA-N 0 0 210.277 1.221 10 30 BDEERN CCOC(=O)c1c(C#N)c(F)ccc1[N+](=O)[O-] ZINC000575344698 386709622 /nfs/dbraw/zinc/70/96/22/386709622.db2.gz NSNIUROERAWOAA-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1cc(F)c(C#N)c([N+](=O)[O-])c1 ZINC000575344719 386709916 /nfs/dbraw/zinc/70/99/16/386709916.db2.gz WVEVWGOZOCPZGG-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1ccc(C#N)c([N+](=O)[O-])c1F ZINC000575344702 386710510 /nfs/dbraw/zinc/71/05/10/386710510.db2.gz PWXZRYANKCUEDL-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN C[C@H](NCC#N)c1ccc2c(c1)OCCO2 ZINC000192504225 386775433 /nfs/dbraw/zinc/77/54/33/386775433.db2.gz OGWXSNYIGXSDOA-VIFPVBQESA-N 0 0 218.256 1.632 10 30 BDEERN COCCN(CC#N)C(=O)[C@H]1CCC[C@@H]1C ZINC000316562910 259695884 /nfs/dbraw/zinc/69/58/84/259695884.db2.gz GEFNWOVFJQXBJH-QWRGUYRKSA-N 0 0 224.304 1.421 10 30 BDEERN COC(=O)c1cc(C#N)c(OC(F)F)cc1O ZINC000575385828 386946696 /nfs/dbraw/zinc/94/66/96/386946696.db2.gz OAXQWTMHIOOPDQ-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1c(CO)cc(C#N)cc1CC(=O)OC ZINC000575386216 386945497 /nfs/dbraw/zinc/94/54/97/386945497.db2.gz BURQOODRXFYDCP-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1cc(CO)c(C#N)c(CC(=O)OC)c1 ZINC000575386205 386945861 /nfs/dbraw/zinc/94/58/61/386945861.db2.gz AODJXAKBVSMLDL-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1cc([N+](=O)[O-])c(C#N)cc1C(=O)OC ZINC000575388932 386952998 /nfs/dbraw/zinc/95/29/98/386952998.db2.gz LURFJIJNNOXTSH-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1ccc(C#N)c([N+](=O)[O-])c1CC(=O)OC ZINC000575389033 386953034 /nfs/dbraw/zinc/95/30/34/386953034.db2.gz RYUSGMLVEJCYNC-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C=O)c(C#N)c1 ZINC000575390028 386954903 /nfs/dbraw/zinc/95/49/03/386954903.db2.gz GUPBSSKHEFWNFV-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)Cc1ccc(OC)c(C#N)c1OC ZINC000575387810 386956027 /nfs/dbraw/zinc/95/60/27/386956027.db2.gz VZMAMJMWPKATRB-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C=O)c(OC)c1 ZINC000575392729 386961982 /nfs/dbraw/zinc/96/19/82/386961982.db2.gz SNEVPLVVSZWENF-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1c(C=O)ccc(C#N)c1OC ZINC000575392543 386962258 /nfs/dbraw/zinc/96/22/58/386962258.db2.gz NMZOLWAAALDAIC-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(OC)cc1C=O ZINC000575392759 386962366 /nfs/dbraw/zinc/96/23/66/386962366.db2.gz XWEHECTVFRBDEI-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1c(C)cc(CO)cc1C#N ZINC000575391155 386962379 /nfs/dbraw/zinc/96/23/79/386962379.db2.gz OBSJYDAYEZKUMS-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(OC)cc1C#N ZINC000575392564 386962477 /nfs/dbraw/zinc/96/24/77/386962477.db2.gz OVHZMBTUNALPRF-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(OC)c1C ZINC000575393443 386981568 /nfs/dbraw/zinc/98/15/68/386981568.db2.gz KCGNZEBGVVLXDE-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1c(C#N)cc(C)cc1[N+](=O)[O-] ZINC000575394095 386991851 /nfs/dbraw/zinc/99/18/51/386991851.db2.gz AWFKHNLUZLJOFQ-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)c1ccc(OC)c(C#N)c1[N+](=O)[O-] ZINC000575393719 386992311 /nfs/dbraw/zinc/99/23/11/386992311.db2.gz RPHOKBJCZCZVRF-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C)c1[N+](=O)[O-] ZINC000575395029 386995957 /nfs/dbraw/zinc/99/59/57/386995957.db2.gz VDZPNXRZVVAKFI-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])c(C)cc1C#N ZINC000575395023 386997229 /nfs/dbraw/zinc/99/72/29/386997229.db2.gz UOULSNGEMGIACE-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)Cc1cc(O)c(C#N)c(C(F)F)c1 ZINC000575387460 386948805 /nfs/dbraw/zinc/94/88/05/386948805.db2.gz HDZJOXXPRHXVOA-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1cc(CC(=O)OC)c(C#N)cc1C=O ZINC000575387572 386948862 /nfs/dbraw/zinc/94/88/62/386948862.db2.gz IIJQKLNFARQHRD-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)c1ccc(OC)c(C#N)c1OC ZINC000575387535 386948998 /nfs/dbraw/zinc/94/89/98/386948998.db2.gz DNDYAACYFWICKA-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN CCOC(=O)c1ccc(CC)c(C#N)c1CO ZINC000575386443 386949329 /nfs/dbraw/zinc/94/93/29/386949329.db2.gz YPIPFYOYYRZKOJ-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(C#N)c1F ZINC000575390369 386951196 /nfs/dbraw/zinc/95/11/96/386951196.db2.gz FQDOTLRCODOVOV-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN N#CCc1c(OC(F)F)ccc(C=O)c1CO ZINC000575661023 387050958 /nfs/dbraw/zinc/05/09/58/387050958.db2.gz DZYBWSVMWWRBQM-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C[C@@H](CF)Nc1snc(N)c1C#N ZINC000575580648 387052016 /nfs/dbraw/zinc/05/20/16/387052016.db2.gz VWQFQRPMTZRFCR-BYPYZUCNSA-N 0 0 200.242 1.197 10 30 BDEERN N#CCc1ccc(C=O)c(OC(F)F)c1CO ZINC000575661001 387052491 /nfs/dbraw/zinc/05/24/91/387052491.db2.gz DERKESKCTZSLKW-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN Cc1nc(Br)c(N)cc1C#N ZINC000575434054 387057500 /nfs/dbraw/zinc/05/75/00/387057500.db2.gz HIRQIUBOOZVZLR-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN N#CCc1ccc(C=O)c(CO)c1OC(F)F ZINC000575661132 387064288 /nfs/dbraw/zinc/06/42/88/387064288.db2.gz FSAONELAIHKXFA-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C[C@@H](C#N)N1CCSC2(CCOCC2)C1 ZINC000186817262 387141645 /nfs/dbraw/zinc/14/16/45/387141645.db2.gz AJVWNMZTHAJTAR-JTQLQIEISA-N 0 0 226.345 1.496 10 30 BDEERN N#CCc1cc(CO)cc(C=O)c1OC(F)F ZINC000575662195 387153249 /nfs/dbraw/zinc/15/32/49/387153249.db2.gz ZBIVNSOLPYJAPA-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C[C@@H]1COC[C@@]1(C#N)NCc1ccccc1 ZINC000575479077 387160248 /nfs/dbraw/zinc/16/02/48/387160248.db2.gz BXIYHADYLSONGS-DGCLKSJQSA-N 0 0 216.284 1.705 10 30 BDEERN N#C[C@]1(c2cccc(N)c2)CCCOC1 ZINC000536949449 387160853 /nfs/dbraw/zinc/16/08/53/387160853.db2.gz AXYRGDAEZOZFLR-GFCCVEGCSA-N 0 0 202.257 1.841 10 30 BDEERN N#C[C@]1(c2ccc(N)cc2)CCCOC1 ZINC000536949866 387161043 /nfs/dbraw/zinc/16/10/43/387161043.db2.gz GQTHGVSEHXJHJA-GFCCVEGCSA-N 0 0 202.257 1.841 10 30 BDEERN C[C@@H]1CC[C@](C#N)(NC(=O)OC(C)(C)C)CN1 ZINC000575495873 387310996 /nfs/dbraw/zinc/31/09/96/387310996.db2.gz ASNNDBSZOAZLPY-BXKDBHETSA-N 0 0 239.319 1.545 10 30 BDEERN CC[C@](C)(CCO)Nc1ccc(C#N)cn1 ZINC000230216603 387267123 /nfs/dbraw/zinc/26/71/23/387267123.db2.gz GOBDJSGKLCNOCA-GFCCVEGCSA-N 0 0 219.288 1.916 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)CCSC1 ZINC000575495732 387326349 /nfs/dbraw/zinc/32/63/49/387326349.db2.gz AHOGNYCTQYKDBC-SNVBAGLBSA-N 0 0 228.317 1.910 10 30 BDEERN C[C@@H]1OCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496266 387333061 /nfs/dbraw/zinc/33/30/61/387333061.db2.gz LELKXNUOJHDRIO-KWQFWETISA-N 0 0 226.276 1.582 10 30 BDEERN COc1cc(C#N)c([N+](=O)[O-])c(OC)c1 ZINC000575671912 387341494 /nfs/dbraw/zinc/34/14/94/387341494.db2.gz RJPLTZPFYDRCRD-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN COc1cc(N)c(OC(F)F)c(CC#N)c1 ZINC000575716405 387431666 /nfs/dbraw/zinc/43/16/66/387431666.db2.gz DJGLFLRHYYFFHD-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN O=C(CS)N[C@@H]1CCCC(F)(F)C1 ZINC000575521805 387441921 /nfs/dbraw/zinc/44/19/21/387441921.db2.gz LSYJPGRGDRJLNR-ZCFIWIBFSA-N 0 0 209.261 1.610 10 30 BDEERN N#CCc1ccc(Br)c(N)c1N ZINC000575721989 387444235 /nfs/dbraw/zinc/44/42/35/387444235.db2.gz BYBYJQWOBMOYSI-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN N#CCc1cc(N)c(OC(F)F)cc1N ZINC000575723419 387446582 /nfs/dbraw/zinc/44/65/82/387446582.db2.gz UDZZSDMSHAYVOP-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN COc1c(F)ccc([N+](=O)[O-])c1CC#N ZINC000575709329 387413992 /nfs/dbraw/zinc/41/39/92/387413992.db2.gz VPZWJQBXZKBSLN-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN CC[C@H](Nc1nc(Cl)c(C#N)s1)C(N)=O ZINC000292448400 387494321 /nfs/dbraw/zinc/49/43/21/387494321.db2.gz WPVZSJWPYVNZMG-BYPYZUCNSA-N 0 0 244.707 1.344 10 30 BDEERN CC[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(N)=O ZINC000292339606 387496806 /nfs/dbraw/zinc/49/68/06/387496806.db2.gz NNQNQHNRCIYXES-QMMMGPOBSA-N 0 0 248.242 1.142 10 30 BDEERN CC[C@H](C=O)[C@@H]1C[C@@H](C)[C@@H]([C@H]2O[C@@H]2OC)O1 ZINC000584659418 387505824 /nfs/dbraw/zinc/50/58/24/387505824.db2.gz OJUCDXGSAUUNHX-IXJGYNTHSA-N 0 0 228.288 1.376 10 30 BDEERN COC[C@@H](O)CN(C)c1ccc(F)cc1C#N ZINC000104250298 387489311 /nfs/dbraw/zinc/48/93/11/387489311.db2.gz FJXBCRBTOKDYJS-NSHDSACASA-N 0 0 238.262 1.141 10 30 BDEERN C[C@H](S)C(=O)N1CCC[C@H](C)[C@H]1C ZINC000300212091 387649511 /nfs/dbraw/zinc/64/95/11/387649511.db2.gz PSOMDOOKSCMOQB-YIZRAAEISA-N 0 0 201.335 1.952 10 30 BDEERN Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000061888607 387848850 /nfs/dbraw/zinc/84/88/50/387848850.db2.gz URMXYCDEHMKNDJ-GHMZBOCLSA-N 0 0 229.283 1.812 10 30 BDEERN CCOc1cc(C#N)c(O)cc1CC#N ZINC000575643898 387870888 /nfs/dbraw/zinc/87/08/88/387870888.db2.gz DOKLTEZFPWLANV-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN COc1cc(C#N)c(CC#N)c([N+](=O)[O-])c1 ZINC000575644985 387878027 /nfs/dbraw/zinc/87/80/27/387878027.db2.gz CIRRJFPFXXZIDD-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1cc(CC#N)cc(C#N)c1[N+](=O)[O-] ZINC000575645224 387879478 /nfs/dbraw/zinc/87/94/78/387879478.db2.gz ANBLDTGDATUZJV-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN CCOc1cc(CC#N)c([N+](=O)[O-])cc1C#N ZINC000575651130 387886441 /nfs/dbraw/zinc/88/64/41/387886441.db2.gz XQLSILWHSBNHHH-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN COc1ccc(CC#N)c(C#N)c1[N+](=O)[O-] ZINC000575649854 387887986 /nfs/dbraw/zinc/88/79/86/387887986.db2.gz VFEVBMSDHUUKQB-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN C[C@H](c1cccc(C#N)c1)N1CCO[C@@H](C#N)C1 ZINC000249286208 388167639 /nfs/dbraw/zinc/16/76/39/388167639.db2.gz PKDNXYNFJDVVTA-RISCZKNCSA-N 0 0 241.294 1.844 10 30 BDEERN C[C@@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H]1CCCO1 ZINC000175233106 388447497 /nfs/dbraw/zinc/44/74/97/388447497.db2.gz AYBNKHDCHZGXHB-KCJUWKMLSA-N 0 0 233.271 1.184 10 30 BDEERN CCOC(=O)c1c(C)cc(C#N)cc1[N+](=O)[O-] ZINC000575395120 388610063 /nfs/dbraw/zinc/61/00/63/388610063.db2.gz YRKMGTZMGNREAG-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN Cc1nc(CN(C)c2ccc(C#N)nc2)no1 ZINC000302137371 388619592 /nfs/dbraw/zinc/61/95/92/388619592.db2.gz DKUSWSFPFAQEKV-UHFFFAOYSA-N 0 0 229.243 1.281 10 30 BDEERN C=C[C@@H](NN)c1occc1Br ZINC000575454084 388756250 /nfs/dbraw/zinc/75/62/50/388756250.db2.gz MACMPRWUSHTWFU-ZCFIWIBFSA-N 0 0 217.066 1.733 10 30 BDEERN CCC(C#N)(CC)C(=O)NCC1CC(O)C1 ZINC000091525520 388765198 /nfs/dbraw/zinc/76/51/98/388765198.db2.gz RXBIFDLXOYJBAF-UHFFFAOYSA-N 0 0 224.304 1.203 10 30 BDEERN C[C@@H]1CNC[C@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575496656 388972439 /nfs/dbraw/zinc/97/24/39/388972439.db2.gz NNDNMTPDJNBVAA-CABZTGNLSA-N 0 0 239.319 1.403 10 30 BDEERN N#Cc1ccnc(N2CCCC[C@H]2CO)c1 ZINC000040452795 132347930 /nfs/dbraw/zinc/34/79/30/132347930.db2.gz AJJLKSPAQREEBO-NSHDSACASA-N 0 0 217.272 1.304 10 30 BDEERN Cc1ccc(N2CC[C@H](C)[C@H](O)C2)nc1C#N ZINC000302780128 132266284 /nfs/dbraw/zinc/26/62/84/132266284.db2.gz RCVCJLBWBMSAFX-CMPLNLGQSA-N 0 0 231.299 1.469 10 30 BDEERN N#Cc1cnc(N2CCO[C@H]3CCCC[C@H]32)cn1 ZINC000227054441 132291981 /nfs/dbraw/zinc/29/19/81/132291981.db2.gz MOWHLYLKPCCBGR-NEPJUHHUSA-N 0 0 244.298 1.496 10 30 BDEERN N#Cc1ccc(N2CCn3ccnc3C2)c(F)c1 ZINC000062255479 132302084 /nfs/dbraw/zinc/30/20/84/132302084.db2.gz JOKOXUCSWBYOCG-UHFFFAOYSA-N 0 0 242.257 1.914 10 30 BDEERN N#Cc1ccc(N2CCO[C@@H]3CCCC[C@H]32)nn1 ZINC000301840905 132308425 /nfs/dbraw/zinc/30/84/25/132308425.db2.gz BBVJCNGSXDCXHB-VXGBXAGGSA-N 0 0 244.298 1.496 10 30 BDEERN C[C@H]1CCCCN1c1ccc(/C(N)=N/O)cn1 ZINC000019519423 132326017 /nfs/dbraw/zinc/32/60/17/132326017.db2.gz MYLDUTUJLJKBAO-VIFPVBQESA-N 0 0 234.303 1.555 10 30 BDEERN C[C@@H]1CN(c2ccc(/C(N)=N/O)cc2)C[C@@H](C)O1 ZINC000019865655 132327827 /nfs/dbraw/zinc/32/78/27/132327827.db2.gz NXDYJTPTAVOSLY-NXEZZACHSA-N 0 0 249.314 1.395 10 30 BDEERN CC[C@H]1CO[C@@H](C)CN1c1ncc(N)cc1C#N ZINC000037759149 132345656 /nfs/dbraw/zinc/34/56/56/132345656.db2.gz CBQNOUSRGPEIOU-CABZTGNLSA-N 0 0 246.314 1.539 10 30 BDEERN N#Cc1cnc(N2CCO[C@@H]3CCCC[C@@H]32)cn1 ZINC000071178987 132392400 /nfs/dbraw/zinc/39/24/00/132392400.db2.gz MOWHLYLKPCCBGR-NWDGAFQWSA-N 0 0 244.298 1.496 10 30 BDEERN C[C@@H](C/C(N)=N/O)N1CCN(C)c2ccccc21 ZINC000104257745 132435882 /nfs/dbraw/zinc/43/58/82/132435882.db2.gz KCYTVHHVRQOQRK-JTQLQIEISA-N 0 0 248.330 1.468 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1C(=O)N(C)CCC#N ZINC000408391041 133481982 /nfs/dbraw/zinc/48/19/82/133481982.db2.gz ANSXNIUGADXQET-WDEREUQCSA-N 0 0 224.304 1.420 10 30 BDEERN C[C@@H]1c2ccccc2O[C@H]1C(=O)NC1(C#N)CC1 ZINC000160947753 133511006 /nfs/dbraw/zinc/51/10/06/133511006.db2.gz DXNQSIQUSRELLR-BXKDBHETSA-N 0 0 242.278 1.723 10 30 BDEERN CC#CCN1CCO[C@H](c2nc(C)cs2)C1 ZINC000160040112 133642003 /nfs/dbraw/zinc/64/20/03/133642003.db2.gz VKYGXGGQEIRRME-NSHDSACASA-N 0 0 236.340 1.848 10 30 BDEERN C[C@H](O)C1CCN(CC2(C#N)CC2)CC1 ZINC000336386385 134145821 /nfs/dbraw/zinc/14/58/21/134145821.db2.gz CQPVWGMYGKQETB-JTQLQIEISA-N 0 0 208.305 1.383 10 30 BDEERN C[C@@H]1C[C@@H](CNC(=O)CC#N)C[C@H](C)O1 ZINC000336456100 134147911 /nfs/dbraw/zinc/14/79/11/134147911.db2.gz NJRPXOAQXITODL-ILWJIGKKSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2C#N)c(=O)[nH]1 ZINC000336499822 134148446 /nfs/dbraw/zinc/14/84/46/134148446.db2.gz KRQSNBYMFDHAGB-GXSJLCMTSA-N 0 0 245.282 1.518 10 30 BDEERN C[C@H]1CCN(C(=O)NCCC#N)C[C@@H](C)C1 ZINC000336582213 134150377 /nfs/dbraw/zinc/15/03/77/134150377.db2.gz FDJMIAIVWMQFFK-QWRGUYRKSA-N 0 0 223.320 1.978 10 30 BDEERN C#CCNC(=O)CNc1ccc(C)cc1[N+](=O)[O-] ZINC000301801052 134156970 /nfs/dbraw/zinc/15/69/70/134156970.db2.gz CFPNSZPDPBTYHL-UHFFFAOYSA-N 0 0 247.254 1.065 10 30 BDEERN C=CCCC(=O)N1CC(=O)Nc2c(C)ccnc21 ZINC000181048327 134333347 /nfs/dbraw/zinc/33/33/47/134333347.db2.gz MBHFALDQVOONQT-UHFFFAOYSA-N 0 0 245.282 1.641 10 30 BDEERN C[C@H](C#N)N1CCC[C@H](c2nncn2C2CC2)C1 ZINC000182219406 134343109 /nfs/dbraw/zinc/34/31/09/134343109.db2.gz YYCHDCFXWDBFFG-MNOVXSKESA-N 0 0 245.330 1.704 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)CC1CCC1 ZINC000225121250 134351059 /nfs/dbraw/zinc/35/10/59/134351059.db2.gz APPMDYXRTVWGOA-MNOVXSKESA-N 0 0 206.289 1.985 10 30 BDEERN C[C@H](CC#N)N[C@H](CO)c1ccccc1 ZINC000063002632 134395911 /nfs/dbraw/zinc/39/59/11/134395911.db2.gz WCSIEIGBOXRRMW-ZYHUDNBSSA-N 0 0 204.273 1.612 10 30 BDEERN C[C@@H](C#N)N1CCN(c2ccccc2C#N)CC1 ZINC000109462926 134501559 /nfs/dbraw/zinc/50/15/59/134501559.db2.gz JYGPMUBIHWMZQO-LBPRGKRZSA-N 0 0 240.310 1.592 10 30 BDEERN C=C(Br)CN1C[C@@H](F)C[C@@H]1CO ZINC000307494189 134597675 /nfs/dbraw/zinc/59/76/75/134597675.db2.gz QYNXGPNKHPVPOM-JGVFFNPUSA-N 0 0 238.100 1.300 10 30 BDEERN C[C@@H](C#N)N1CCN(c2ccc(F)cn2)CC1 ZINC000112765839 134601064 /nfs/dbraw/zinc/60/10/64/134601064.db2.gz QWHMJWIGKBVFLU-JTQLQIEISA-N 0 0 234.278 1.255 10 30 BDEERN C[C@@H](C#N)C(=O)N[C@@H](C)COCc1ccccc1 ZINC000345617060 134608494 /nfs/dbraw/zinc/60/84/94/134608494.db2.gz YGXAXOCDRPFBDR-RYUDHWBXSA-N 0 0 246.310 1.868 10 30 BDEERN Cc1ncc(C(=O)N[C@@H]2CCC[C@@H]2C#N)s1 ZINC000225120653 134701002 /nfs/dbraw/zinc/70/10/02/134701002.db2.gz AEPSVRDFHNFPTL-RKDXNWHRSA-N 0 0 235.312 1.874 10 30 BDEERN C[C@H]1OCCC[C@H]1C(=O)Nc1ccncc1C#N ZINC000408327527 134723426 /nfs/dbraw/zinc/72/34/26/134723426.db2.gz BTGHIPNVVMFSHP-MWLCHTKSSA-N 0 0 245.282 1.129 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@H]1CCCO[C@@H]1C ZINC000408328972 134724441 /nfs/dbraw/zinc/72/44/41/134724441.db2.gz LGDJZQGEBXHFGD-MXWKQRLJSA-N 0 0 224.304 1.420 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1ccccc1OCC#N ZINC000171045091 134880950 /nfs/dbraw/zinc/88/09/50/134880950.db2.gz JZOVTQQSGTUSFX-KOLCDFICSA-N 0 0 230.267 1.727 10 30 BDEERN N#Cc1cnc(N2CCC[C@H]2CCCO)cn1 ZINC000071178561 134929268 /nfs/dbraw/zinc/92/92/68/134929268.db2.gz XSCJLGNWASYEEF-NSHDSACASA-N 0 0 232.287 1.090 10 30 BDEERN C[C@@H]1CN(C[C@H](C#N)CCC#N)C[C@@H](C)O1 ZINC000078316172 135119249 /nfs/dbraw/zinc/11/92/49/135119249.db2.gz RGWRWOBMOMQYBM-UTUOFQBUSA-N 0 0 221.304 1.539 10 30 BDEERN C#C[C@]1(O)C[C@H](C)[N@+](C)([O-])[C@H]2CCCC[C@@H]21 ZINC000255988830 135130840 /nfs/dbraw/zinc/13/08/40/135130840.db2.gz MWFCMXJZHKNTGD-PEDHHIEDSA-N 0 0 223.316 1.646 10 30 BDEERN CC1(C)NC(=O)N([C@H]2CCC[C@@H]2C#N)C1=O ZINC000259605449 135143452 /nfs/dbraw/zinc/14/34/52/135143452.db2.gz FRBDHXHNWUGPCV-SFYZADRCSA-N 0 0 221.260 1.009 10 30 BDEERN Cc1noc(C)c1CC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000259928523 135145496 /nfs/dbraw/zinc/14/54/96/135145496.db2.gz KGJHUTNIWCTTLT-CMPLNLGQSA-N 0 0 247.298 1.642 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)[nH]n1 ZINC000259986908 135146033 /nfs/dbraw/zinc/14/60/33/135146033.db2.gz UKUZYALEZRRFON-BDAKNGLRSA-N 0 0 218.260 1.140 10 30 BDEERN C=CCCOCCNC(=O)N[C@H](C)C(C)C ZINC000121728962 135225456 /nfs/dbraw/zinc/22/54/56/135225456.db2.gz OHSRZNFTMCZIMG-LLVKDONJSA-N 0 0 228.336 1.923 10 30 BDEERN C[C@H]1C[C@@H](O)CCN1C(=O)NCC(C)(C)C#N ZINC000334903830 135838651 /nfs/dbraw/zinc/83/86/51/135838651.db2.gz PTGISYOCQFJRAD-UWVGGRQHSA-N 0 0 239.319 1.091 10 30 BDEERN Cc1c(Cl)cncc1NC(=O)CS ZINC000575594146 397993033 /nfs/dbraw/zinc/99/30/33/397993033.db2.gz WVXKMRUZRCPFKB-UHFFFAOYSA-N 0 0 216.693 1.912 10 30 BDEERN C[C@@H]1NC(=O)CC[C@H]1Nc1ccnc(C#N)c1 ZINC000286482263 397994645 /nfs/dbraw/zinc/99/46/45/397994645.db2.gz PEJNJIWGTXFLTD-GZMMTYOYSA-N 0 0 230.271 1.032 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCC(F)(F)C1 ZINC000307176032 398004919 /nfs/dbraw/zinc/00/49/19/398004919.db2.gz GTNDTWUBECVOKX-RITPCOANSA-N 0 0 209.261 1.609 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCC(F)(F)C1 ZINC000307176033 398005006 /nfs/dbraw/zinc/00/50/06/398005006.db2.gz GTNDTWUBECVOKX-WDSKDSINSA-N 0 0 209.261 1.609 10 30 BDEERN Cn1nc(Br)cc1[C@@H](O)CC#N ZINC000575596676 398011385 /nfs/dbraw/zinc/01/13/85/398011385.db2.gz ADSBSAALHBNNTK-LURJTMIESA-N 0 0 230.065 1.130 10 30 BDEERN C[C@@H]([C@@H](N)C#N)n1cc(Br)cn1 ZINC000575510018 397970122 /nfs/dbraw/zinc/97/01/22/397970122.db2.gz SOURGCBWKSKJGQ-FSPLSTOPSA-N 0 0 229.081 1.057 10 30 BDEERN C=CCCCCC(=O)ON1C(=O)CCC1=O ZINC000584614035 398078054 /nfs/dbraw/zinc/07/80/54/398078054.db2.gz YBXJURVKQXLJQN-UHFFFAOYSA-N 0 0 225.244 1.340 10 30 BDEERN C/C=C/C=C/[C@@H](O)C#CC#CC#Cc1cc[nH]n1 ZINC000584623199 398079035 /nfs/dbraw/zinc/07/90/35/398079035.db2.gz RNFWMKMZDPSQGB-MTJKPBKBSA-N 0 0 236.274 1.261 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCS[C@H](C)C1 ZINC000300947208 487558656 /nfs/dbraw/zinc/55/86/56/487558656.db2.gz FNPUMIZSSIRKAG-SFYZADRCSA-N 0 0 201.291 1.063 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)CCO1 ZINC000259723838 322882523 /nfs/dbraw/zinc/88/25/23/322882523.db2.gz FBLLNACPGZLFAE-DDHJBXDOSA-N 0 0 236.315 1.610 10 30 BDEERN C#CCCOc1ccc(C[C@H](N)C(=O)OC)cc1 ZINC000041041596 166150724 /nfs/dbraw/zinc/15/07/24/166150724.db2.gz IBSXDVNGCSKDMF-ZDUSSCGKSA-N 0 0 247.294 1.132 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+](C)CCCOC(C)C ZINC000383340582 487608908 /nfs/dbraw/zinc/60/89/08/487608908.db2.gz XWDKULLPEZKJQU-JTQLQIEISA-N 0 0 215.293 1.373 10 30 BDEERN C#CCN[C@@]1(C(=O)OC)CCC[C@H](C)C1 ZINC000051964607 166192475 /nfs/dbraw/zinc/19/24/75/166192475.db2.gz PYKLQEWPMGISPP-JQWIXIFHSA-N 0 0 209.289 1.331 10 30 BDEERN C#CCNc1ccccc1S(C)(=O)=O ZINC000050522569 166193812 /nfs/dbraw/zinc/19/38/12/166193812.db2.gz CNCULPQGGWMONY-UHFFFAOYSA-N 0 0 209.270 1.135 10 30 BDEERN C#CCOc1ccccc1CNCC(=O)OCC ZINC000037563683 166199431 /nfs/dbraw/zinc/19/94/31/166199431.db2.gz VQUVMBPXLXSNBE-UHFFFAOYSA-N 0 0 247.294 1.351 10 30 BDEERN C#C[C@@H](O)C#CC[C@@H]1COC(CC)(CC)O1 ZINC000039102411 166213706 /nfs/dbraw/zinc/21/37/06/166213706.db2.gz VUGUFRTZHJUMJF-VXGBXAGGSA-N 0 0 222.284 1.306 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)NCCOC)c1 ZINC000020369402 166223544 /nfs/dbraw/zinc/22/35/44/166223544.db2.gz LUQDYQWZCTXXPH-NSHDSACASA-N 0 0 246.310 1.231 10 30 BDEERN C=CCCO[C@@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000171568304 166272665 /nfs/dbraw/zinc/27/26/65/166272665.db2.gz OFLHESDBXOKMPY-QWRGUYRKSA-N 0 0 243.372 1.932 10 30 BDEERN C=CCN(C)C(=O)[C@@H](CC(C)C)NC(=O)OC ZINC000154180826 166319411 /nfs/dbraw/zinc/31/94/11/166319411.db2.gz YTENBXKKCMLTCL-SNVBAGLBSA-N 0 0 242.319 1.402 10 30 BDEERN C=CCN(CCOC)Cc1nnc(CC)n1C ZINC000189421518 166340817 /nfs/dbraw/zinc/34/08/17/166340817.db2.gz CBODWGCKPQJPSW-UHFFFAOYSA-N 0 0 238.335 1.012 10 30 BDEERN C=CCNC(=O)N[C@@H]1CCCn2nc(CC)nc21 ZINC000086990695 166377855 /nfs/dbraw/zinc/37/78/55/166377855.db2.gz BENJSHQTRMRLQV-SECBINFHSA-N 0 0 249.318 1.161 10 30 BDEERN C=CCNC(=O)c1[nH]nc2ccc(N)cc21 ZINC000040308683 166391944 /nfs/dbraw/zinc/39/19/44/166391944.db2.gz RQQKCNMZCIKTJH-UHFFFAOYSA-N 0 0 216.244 1.061 10 30 BDEERN C=CCNC(=O)c1ccc(N[C@H]2CCOC2)cc1 ZINC000104063477 166393159 /nfs/dbraw/zinc/39/31/59/166393159.db2.gz NRXFFSZRWDRJLV-ZDUSSCGKSA-N 0 0 246.310 1.803 10 30 BDEERN C=CCNC(=S)N/N=C/c1ccccn1 ZINC000006158467 166395719 /nfs/dbraw/zinc/39/57/19/166395719.db2.gz HGUDBTHYULAESG-MDWZMJQESA-N 0 0 220.301 1.066 10 30 BDEERN CC(C)NC(=O)[C@@H](C)Nc1ccccc1C#N ZINC000020308338 167082827 /nfs/dbraw/zinc/08/28/27/167082827.db2.gz WVYUDRWDWVCTCV-SNVBAGLBSA-N 0 0 231.299 1.883 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)NCCC(F)(F)F ZINC000063101056 167340926 /nfs/dbraw/zinc/34/09/26/167340926.db2.gz OLYCEIRSNCGJGX-SSDOTTSWSA-N 0 0 222.210 1.851 10 30 BDEERN CCc1ccc(CO)c(CC(=O)OC)c1C#N ZINC000575386403 411264927 /nfs/dbraw/zinc/26/49/27/411264927.db2.gz RDGFRHCBAFHKEG-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\NC(N)=S ZINC000020568408 168003796 /nfs/dbraw/zinc/00/37/96/168003796.db2.gz BJJFDSQYVAFKQS-OKFJPLFFSA-N 0 0 239.344 1.201 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CCF)C1 ZINC000656764169 411349125 /nfs/dbraw/zinc/34/91/25/411349125.db2.gz UZUTZLAHEMFXHB-UWVGGRQHSA-N 0 0 215.268 1.697 10 30 BDEERN CC1=C(CO)C(=O)c2c(O)cccc2C1=O ZINC000034583707 168088351 /nfs/dbraw/zinc/08/83/51/168088351.db2.gz ZJGBSBNSGINTNE-UHFFFAOYSA-N 0 0 218.208 1.080 10 30 BDEERN CCC(=O)Nc1cc(C#CCO)ccc1OC ZINC000049589036 168242471 /nfs/dbraw/zinc/24/24/71/168242471.db2.gz UJJOVCIVMILLGC-UHFFFAOYSA-N 0 0 233.267 1.388 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)c1ccc(N)cc1 ZINC000037821008 169889460 /nfs/dbraw/zinc/88/94/60/169889460.db2.gz GXFDJEJXBGPBCL-SNVBAGLBSA-N 0 0 231.299 1.891 10 30 BDEERN CCNC(=O)N[C@@H](C)c1cccc(C#CCO)c1 ZINC000049589936 170082240 /nfs/dbraw/zinc/08/22/40/170082240.db2.gz ZAEWUZLLLXFXNM-NSHDSACASA-N 0 0 246.310 1.411 10 30 BDEERN CCNC(=O)[C@@H](C)Oc1ccc(CC#N)cc1 ZINC000020306981 170090112 /nfs/dbraw/zinc/09/01/12/170090112.db2.gz MDKNZCRZCLDPLK-SNVBAGLBSA-N 0 0 232.283 1.656 10 30 BDEERN CCNC(=O)[C@H](C)Nc1nc(C)ccc1C#N ZINC000043395733 170097028 /nfs/dbraw/zinc/09/70/28/170097028.db2.gz GVAFIWUARQVGNT-VIFPVBQESA-N 0 0 232.287 1.198 10 30 BDEERN CCN[C@@H](C#N)c1ccc(N(C)C)cc1 ZINC000020174560 170137748 /nfs/dbraw/zinc/13/77/48/170137748.db2.gz NLAHVKWSDINFCU-LBPRGKRZSA-N 0 0 203.289 1.927 10 30 BDEERN CCOC(=N)c1nc(C)c(C)nc1C#N ZINC000039105277 170179967 /nfs/dbraw/zinc/17/99/67/170179967.db2.gz KYSTZGQVURBTTK-UHFFFAOYSA-N 0 0 204.233 1.327 10 30 BDEERN CCOC(=O)C(C#N)=NNc1ccc(F)cc1 ZINC000032256897 170181878 /nfs/dbraw/zinc/18/18/78/170181878.db2.gz CSAREPWCCGMGME-GDNBJRDFSA-N 0 0 235.218 1.680 10 30 BDEERN CCOC(=O)CNCc1ccc(OCC#N)cc1 ZINC000037563827 170225756 /nfs/dbraw/zinc/22/57/56/170225756.db2.gz YFGGHXCNSBGJPA-UHFFFAOYSA-N 0 0 248.282 1.242 10 30 BDEERN CCOC(=O)C[C@@](C)(C#N)C(=O)OCC ZINC000095348180 170232695 /nfs/dbraw/zinc/23/26/95/170232695.db2.gz FLPUGHQAPMNTBX-JTQLQIEISA-N 0 0 213.233 1.033 10 30 BDEERN CCOC(=O)N[C@@H](C)c1ccc(C#CCO)cc1 ZINC000049589899 170242372 /nfs/dbraw/zinc/24/23/72/170242372.db2.gz BTGWSNYPOBJERK-NSHDSACASA-N 0 0 247.294 1.838 10 30 BDEERN CCOC(=O)N[C@@H](C)c1cccc(C#CCO)c1 ZINC000049589944 170242628 /nfs/dbraw/zinc/24/26/28/170242628.db2.gz ZXLQISMXTJXSEC-NSHDSACASA-N 0 0 247.294 1.838 10 30 BDEERN CCOC(=O)N[C@H](C)c1ccc(C#CCO)cc1 ZINC000049589900 170243235 /nfs/dbraw/zinc/24/32/35/170243235.db2.gz BTGWSNYPOBJERK-LLVKDONJSA-N 0 0 247.294 1.838 10 30 BDEERN CCOC(=O)Nc1ccccc1C#CCCO ZINC000037551791 170243784 /nfs/dbraw/zinc/24/37/84/170243784.db2.gz SMOIWXVPSYRGDE-UHFFFAOYSA-N 0 0 233.267 1.989 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1ccncc1 ZINC000044231957 170244858 /nfs/dbraw/zinc/24/48/58/170244858.db2.gz JIQWAKDBNFJBNH-SNVBAGLBSA-N 0 0 204.229 1.327 10 30 BDEERN CCOC(=O)[C@@H](C)N(CCC#N)CC(C)C ZINC000043638907 170247868 /nfs/dbraw/zinc/24/78/68/170247868.db2.gz AUVQJXGKYKOJSY-LLVKDONJSA-N 0 0 226.320 1.810 10 30 BDEERN CCOC(=O)[C@@H]1CCCN1c1ccc(C#N)cn1 ZINC000042718366 170257720 /nfs/dbraw/zinc/25/77/20/170257720.db2.gz BTCMRHUUVBODLF-NSHDSACASA-N 0 0 245.282 1.485 10 30 BDEERN CCOC(=O)c1cnn(-c2ccncc2)c1C#N ZINC000066351559 170302959 /nfs/dbraw/zinc/30/29/59/170302959.db2.gz ITOJQBVQHMPFHX-UHFFFAOYSA-N 0 0 242.238 1.316 10 30 BDEERN CC[C@H](C)N(C)C(=O)c1cncc(C#CCO)c1 ZINC000049628640 171305199 /nfs/dbraw/zinc/30/51/99/171305199.db2.gz HTMOJMHVSJUIJC-NSHDSACASA-N 0 0 246.310 1.296 10 30 BDEERN CC[C@H](C)NC(=O)[C@@H](C)N(CCC#N)C(C)C ZINC000042530640 171330742 /nfs/dbraw/zinc/33/07/42/171330742.db2.gz FLXDQOVHLWOKFP-NWDGAFQWSA-N 0 0 239.363 1.914 10 30 BDEERN CCc1nccn1Cc1cccc(C#CC[NH3+])c1 ZINC000049610286 172026981 /nfs/dbraw/zinc/02/69/81/172026981.db2.gz INKMNBFYOFERFJ-UHFFFAOYSA-N 0 0 239.322 1.804 10 30 BDEERN CN(C(=O)COc1ccc(C#N)cc1N)C1CC1 ZINC000049303655 172311015 /nfs/dbraw/zinc/31/10/15/172311015.db2.gz OVNJVECKBIZOPD-UHFFFAOYSA-N 0 0 245.282 1.140 10 30 BDEERN CN(C)/C=N/C(=O)c1ccnc(Cl)c1 ZINC000038313092 172351862 /nfs/dbraw/zinc/35/18/62/172351862.db2.gz FXAASFXKBOHNBK-WUXMJOGZSA-N 0 0 211.652 1.465 10 30 BDEERN CN(C)C(=O)CN(CCC#N)c1ccccc1 ZINC000019431254 172363536 /nfs/dbraw/zinc/36/35/36/172363536.db2.gz LJVIKGCQWXROJM-UHFFFAOYSA-N 0 0 231.299 1.495 10 30 BDEERN CN(C)C(=O)CN[C@@H]1CCCCC[C@H]1C#N ZINC000054824911 172369785 /nfs/dbraw/zinc/36/97/85/172369785.db2.gz VTMJWBRSBBSWIC-WDEREUQCSA-N 0 0 223.320 1.137 10 30 BDEERN CN1CCN([C@@H](C#N)c2ccccc2F)CC1 ZINC000019934201 173093203 /nfs/dbraw/zinc/09/32/03/173093203.db2.gz GCUGFUWIKQQPKI-ZDUSSCGKSA-N 0 0 233.290 1.638 10 30 BDEERN CN1CCN([C@H](C#N)c2ccco2)CC1 ZINC000019933845 173094628 /nfs/dbraw/zinc/09/46/28/173094628.db2.gz MLJWYDDEHCHEDI-SNVBAGLBSA-N 0 0 205.261 1.092 10 30 BDEERN CNC(=S)N/N=C/c1sccc1C ZINC000011535995 173315623 /nfs/dbraw/zinc/31/56/23/173315623.db2.gz LBHNFKQUDKPRJV-BJMVGYQFSA-N 0 0 213.331 1.484 10 30 BDEERN CN[C@@H](C#N)COc1cc(OC)cc(OC)c1 ZINC000019666358 173410417 /nfs/dbraw/zinc/41/04/17/173410417.db2.gz KREHORTVLIUOTB-VIFPVBQESA-N 0 0 236.271 1.194 10 30 BDEERN CN[C@](C)(C#N)CN1Cc2ccccc2C1 ZINC000050912096 173469668 /nfs/dbraw/zinc/46/96/68/173469668.db2.gz KPBZXLSLQWLZMB-CYBMUJFWSA-N 0 0 215.300 1.504 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)[C@@H](C)OC(C)=C2 ZINC000100252364 174012422 /nfs/dbraw/zinc/01/24/22/174012422.db2.gz WEFFCKUYOHSFSB-SSDOTTSWSA-N 0 0 220.224 1.288 10 30 BDEERN COC1=CC(=O)c2c(O)cc(C)cc2C1=O ZINC000013335064 174012804 /nfs/dbraw/zinc/01/28/04/174012804.db2.gz HBAYLNVMQQHPOR-UHFFFAOYSA-N 0 0 218.208 1.610 10 30 BDEERN COCC(=O)Nc1ccccc1OCC#N ZINC000048631645 174060999 /nfs/dbraw/zinc/06/09/99/174060999.db2.gz APVKWFGFHIZLCQ-UHFFFAOYSA-N 0 0 220.228 1.174 10 30 BDEERN COCC(=O)[C@@H](C#N)c1ccc(OC)c(OC)c1 ZINC000072417142 174062739 /nfs/dbraw/zinc/06/27/39/174062739.db2.gz LXFWPVXCXWCGOW-JTQLQIEISA-N 0 0 249.266 1.526 10 30 BDEERN COCC(=O)[C@@H](C#N)c1cccc(OC)c1 ZINC000072417150 174063100 /nfs/dbraw/zinc/06/31/00/174063100.db2.gz YCNIDTRTJWXGJG-NSHDSACASA-N 0 0 219.240 1.518 10 30 BDEERN COCCCN[C@@H](C#N)c1cccnc1 ZINC000019985878 174248900 /nfs/dbraw/zinc/24/89/00/174248900.db2.gz UWGPDWVRXOLJFC-NSHDSACASA-N 0 0 205.261 1.272 10 30 BDEERN COCCCOCCOc1cccc(C#N)c1 ZINC000037747302 174254622 /nfs/dbraw/zinc/25/46/22/174254622.db2.gz HTSQXDVFDLBMFT-UHFFFAOYSA-N 0 0 235.283 1.990 10 30 BDEERN COCCN[C@@H](C#N)c1ccc(F)cc1 ZINC000019988859 174336985 /nfs/dbraw/zinc/33/69/85/174336985.db2.gz CAPJTZLUKMWMDP-NSHDSACASA-N 0 0 208.236 1.626 10 30 BDEERN COCCN[C@]1(C#N)CCOc2ccccc21 ZINC000053256208 174341234 /nfs/dbraw/zinc/34/12/34/174341234.db2.gz OHJAYZWOUKAYOR-ZDUSSCGKSA-N 0 0 232.283 1.424 10 30 BDEERN COC[C@@H](C)C(=O)NC1(C#N)CCCC1 ZINC000103520400 174436371 /nfs/dbraw/zinc/43/63/71/174436371.db2.gz XSHZRPZJEZYCEE-SECBINFHSA-N 0 0 210.277 1.221 10 30 BDEERN COc1ccc(-c2nc(CC#N)no2)cn1 ZINC000073641459 175039007 /nfs/dbraw/zinc/03/90/07/175039007.db2.gz RESUVFHQHZRFQJ-UHFFFAOYSA-N 0 0 216.200 1.206 10 30 BDEERN COc1ccc(C(=O)NC(C)C)cc1C#CCO ZINC000038074281 175058841 /nfs/dbraw/zinc/05/88/41/175058841.db2.gz OBMLNAKHYSXKCW-UHFFFAOYSA-N 0 0 247.294 1.177 10 30 BDEERN COc1ccc(S(=O)(=O)C[C@H](C)C#N)cc1 ZINC000020223332 175173521 /nfs/dbraw/zinc/17/35/21/175173521.db2.gz JLJCIZDOHSWHFQ-SECBINFHSA-N 0 0 239.296 1.629 10 30 BDEERN COc1ccc2c(c1)oc(C#N)cc2=O ZINC000003608836 175203844 /nfs/dbraw/zinc/20/38/44/175203844.db2.gz GIFSFCBCSKZISN-UHFFFAOYSA-N 0 0 201.181 1.673 10 30 BDEERN COc1ccccc1/C=N\n1cnnc1 ZINC000000028581 175315868 /nfs/dbraw/zinc/31/58/68/175315868.db2.gz RLHPVMQATFYNEU-MLPAPPSSSA-N 0 0 202.217 1.169 10 30 BDEERN COc1nc(N(C)C[C@@H](C)C#N)ccc1N ZINC000042455141 175392597 /nfs/dbraw/zinc/39/25/97/175392597.db2.gz QAFLQDQMMXKHAF-QMMMGPOBSA-N 0 0 220.276 1.268 10 30 BDEERN C[C@@H](/C(N)=N/O)N1CCc2ccccc21 ZINC000038174823 175593880 /nfs/dbraw/zinc/59/38/80/175593880.db2.gz NAJDIRLYCYJBEH-QMMMGPOBSA-N 0 0 205.261 1.184 10 30 BDEERN C[C@@H](C#N)CN(C)Cc1cccc(C#CCO)c1 ZINC000042457715 175596561 /nfs/dbraw/zinc/59/65/61/175596561.db2.gz XOBJRRLDKXRGFN-ZDUSSCGKSA-N 0 0 242.322 1.622 10 30 BDEERN C[C@@H](C/C(N)=N\O)N(C)C(=O)OC(C)(C)C ZINC000063090463 175631960 /nfs/dbraw/zinc/63/19/60/175631960.db2.gz KYBISIYPNCVILR-ZETCQYMHSA-N 0 0 231.296 1.378 10 30 BDEERN C[C@@H]1CC(=O)N(c2cccc(F)c2C#N)C1=O ZINC000038051901 176049090 /nfs/dbraw/zinc/04/90/90/176049090.db2.gz QUEJQYNVNSAGAU-SSDOTTSWSA-N 0 0 232.214 1.597 10 30 BDEERN C[C@@H]1CCCC[C@@]1(C#N)N1CCOCC1 ZINC000037357447 176083119 /nfs/dbraw/zinc/08/31/19/176083119.db2.gz DGJURKOQCQPRCK-NEPJUHHUSA-N 0 0 208.305 1.791 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)NCc2ccc(C#N)cc2)O1 ZINC000127805875 176220734 /nfs/dbraw/zinc/22/07/34/176220734.db2.gz AWRIMUSPNNQJGE-ZWNOBZJWSA-N 0 0 244.294 1.742 10 30 BDEERN C[C@@H]1CN(c2ccccc2/C(N)=N/O)CCCO1 ZINC000061918737 176320070 /nfs/dbraw/zinc/32/00/70/176320070.db2.gz YAMYXWFJPBYJIP-SNVBAGLBSA-N 0 0 249.314 1.396 10 30 BDEERN C[C@@H]1C[C@H]1C(=O)NCc1ccccc1C#CCO ZINC000049588011 176431971 /nfs/dbraw/zinc/43/19/71/176431971.db2.gz CMRGQOBBYGTARP-BXUZGUMPSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1cccc(C#N)c1 ZINC000296113471 176497945 /nfs/dbraw/zinc/49/79/45/176497945.db2.gz QETDFDSMSVXRGJ-MFKMUULPSA-N 0 0 244.294 1.544 10 30 BDEERN C[C@H](C#N)CN(C)Cc1nc(N)ccc1Cl ZINC000061638304 176552585 /nfs/dbraw/zinc/55/25/85/176552585.db2.gz UKUXRODFXKHASK-MRVPVSSYSA-N 0 0 238.722 1.909 10 30 BDEERN C[C@H](C#N)CN[C@@H](C)c1cc(O)ccc1O ZINC000054179366 176554078 /nfs/dbraw/zinc/55/40/78/176554078.db2.gz LGSYYASSKFVINJ-BDAKNGLRSA-N 0 0 220.272 1.908 10 30 BDEERN C[C@H](C(=O)NC(C)(C)C)N(CCC#N)C1CC1 ZINC000042359828 176567638 /nfs/dbraw/zinc/56/76/38/176567638.db2.gz GGORDLSTVXQBRX-SNVBAGLBSA-N 0 0 237.347 1.668 10 30 BDEERN C[C@H](O)c1cc(F)ccc1N(CC#N)CC#N ZINC000035631215 177016587 /nfs/dbraw/zinc/01/65/87/177016587.db2.gz FQGNUKDZRGGFNT-VIFPVBQESA-N 0 0 233.246 1.733 10 30 BDEERN C[C@H](Oc1ccc(CC#N)cc1)C(=O)NC1CC1 ZINC000020297390 177022598 /nfs/dbraw/zinc/02/25/98/177022598.db2.gz JLXCKGGGKKDNKQ-JTQLQIEISA-N 0 0 244.294 1.799 10 30 BDEERN C[C@H]1CC(=O)N(c2ccccc2C#N)C1=O ZINC000103378754 177062350 /nfs/dbraw/zinc/06/23/50/177062350.db2.gz WRQQPUMLOKCNBN-QMMMGPOBSA-N 0 0 214.224 1.458 10 30 BDEERN C[C@H]1CCCN1C(=O)c1cncc(C#CCO)c1 ZINC000049628697 177108789 /nfs/dbraw/zinc/10/87/89/177108789.db2.gz UQJHRKBCBKWPHS-NSHDSACASA-N 0 0 244.294 1.050 10 30 BDEERN C[C@H]1CCN(c2ccc(C#N)cc2N)C1 ZINC000040717769 177171288 /nfs/dbraw/zinc/17/12/88/177171288.db2.gz WTSXEOGEZGBOKF-VIFPVBQESA-N 0 0 201.273 1.987 10 30 BDEERN C[C@H]1CC[C@@H](C#N)[C@H](n2cnc(C#N)n2)C1 ZINC000061842189 177180463 /nfs/dbraw/zinc/18/04/63/177180463.db2.gz QFKGVJWYKJRCPL-LPEHRKFASA-N 0 0 215.260 1.651 10 30 BDEERN C[C@H]1CN(C(=O)c2ccc(C#N)o2)CCS1 ZINC000309424431 177226820 /nfs/dbraw/zinc/22/68/20/177226820.db2.gz YJAOGYGAUBNSLC-QMMMGPOBSA-N 0 0 236.296 1.729 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc(C#N)ccn1 ZINC000283153200 177298056 /nfs/dbraw/zinc/29/80/56/177298056.db2.gz STQLMMZBLPPGNG-AOOOYVTPSA-N 0 0 245.282 1.203 10 30 BDEERN C[C@H]1NC(=O)CC[C@@H]1Nc1ccc(C#N)cc1F ZINC000281642736 177393409 /nfs/dbraw/zinc/39/34/09/177393409.db2.gz MQCOYDRDQUTTIY-KCJUWKMLSA-N 0 0 247.273 1.776 10 30 BDEERN Cc1c(C)n(N2CCCCC2)c(N)c1C#N ZINC000095952630 177556466 /nfs/dbraw/zinc/55/64/66/177556466.db2.gz GLPIEVPARZYNLA-UHFFFAOYSA-N 0 0 218.304 1.681 10 30 BDEERN N#Cc1cncc(N[C@H]2CCCC[C@H]2CO)n1 ZINC000401450219 226357023 /nfs/dbraw/zinc/35/70/23/226357023.db2.gz KWDHKFNKONHMPS-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN Cc1cc(NC[C@@H]2CCCC[C@@H]2O)c(C#N)cn1 ZINC000398948398 262772863 /nfs/dbraw/zinc/77/28/63/262772863.db2.gz APDAAIBFGIQUEP-FZMZJTMJSA-N 0 0 245.326 1.647 10 30 BDEERN C[C@H]1CC[C@@H](O)CN1c1cccc(C#N)n1 ZINC000399248105 267222472 /nfs/dbraw/zinc/22/24/72/267222472.db2.gz JBWMVDQRNYXQRR-GXSJLCMTSA-N 0 0 217.272 1.303 10 30 BDEERN C=CCCS(=O)(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000645851473 487759074 /nfs/dbraw/zinc/75/90/74/487759074.db2.gz NYSKGZAOJBTXHK-HBNTYKKESA-N 0 0 229.345 1.671 10 30 BDEERN COC[C@@H]1C[C@H](OC)CN1c1cccc(C#N)n1 ZINC000284500134 487815985 /nfs/dbraw/zinc/81/59/85/487815985.db2.gz IFDRYMCRWKPIPY-RYUDHWBXSA-N 0 0 247.298 1.193 10 30 BDEERN Cc1cnc(C(=O)N[C@H]2CCC[C@H]2C#N)cn1 ZINC000225123009 323034125 /nfs/dbraw/zinc/03/41/25/323034125.db2.gz FIKRGRAQSFWIKT-UWVGGRQHSA-N 0 0 230.271 1.207 10 30 BDEERN C#CCN(C(=O)[C@@H]1CC[C@H](C)O1)C1CCCC1 ZINC000124765272 324624361 /nfs/dbraw/zinc/62/43/61/324624361.db2.gz RNURYESUHHTASE-AAEUAGOBSA-N 0 0 235.327 1.958 10 30 BDEERN C[C@H](c1nc(C2CC2)no1)N1CCO[C@@H](C#N)C1 ZINC000247813225 325597021 /nfs/dbraw/zinc/59/70/21/325597021.db2.gz VMVFRUOCNHMIOM-SCZZXKLOSA-N 0 0 248.286 1.232 10 30 BDEERN N#Cc1ccc(C(=O)NCC2CC(O)C2)cc1 ZINC000091524639 325687302 /nfs/dbraw/zinc/68/73/02/325687302.db2.gz VWYWTFFFKJWIJK-UHFFFAOYSA-N 0 0 230.267 1.059 10 30 BDEERN C=CC1CCN(C(=O)[C@H]2CC[C@H](C)O2)CC1 ZINC000153966237 326122697 /nfs/dbraw/zinc/12/26/97/326122697.db2.gz DQFYRQYFIVWOHI-CMPLNLGQSA-N 0 0 223.316 1.979 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccccc1O ZINC000061889232 488065715 /nfs/dbraw/zinc/06/57/15/488065715.db2.gz SIUHXGZQXJNXST-KOLCDFICSA-N 0 0 230.267 1.814 10 30 BDEERN C=C1CC[NH+](Cc2ncccc2C(=O)[O-])CC1 ZINC000382470930 487542630 /nfs/dbraw/zinc/54/26/30/487542630.db2.gz BHCGDHDMOMQUMR-UHFFFAOYSA-N 0 0 232.283 1.932 10 30 BDEERN C=CC[N@@H+](Cc1ncccc1C(=O)[O-])C1CC1 ZINC000382544823 487545596 /nfs/dbraw/zinc/54/55/96/487545596.db2.gz YGPWCJGYQKJKSM-UHFFFAOYSA-N 0 0 232.283 1.930 10 30 BDEERN C=C[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225664418 534662126 /nfs/dbraw/zinc/66/21/26/534662126.db2.gz QJEJMGISCLHGEE-QMMMGPOBSA-N 0 0 230.267 1.486 10 30 BDEERN CC(C)(C)OC(=O)N1CC/C(=N\O)[C@H](F)C1 ZINC000306963994 534790953 /nfs/dbraw/zinc/79/09/53/534790953.db2.gz DDCRUWCZTZEPRX-MEEZGBQKSA-N 0 0 232.255 1.796 10 30 BDEERN Cc1c(CC=O)ccc2c1CCOC2=O ZINC000146566475 525696152 /nfs/dbraw/zinc/69/61/52/525696152.db2.gz WPSGWVDHHCRYOX-UHFFFAOYSA-N 0 0 204.225 1.449 10 30 BDEERN CCCCOC[C@H](O)CN(CC)CC#N ZINC000227898047 535317264 /nfs/dbraw/zinc/31/72/64/535317264.db2.gz YTXJYQQSRRGRGU-LLVKDONJSA-N 0 0 214.309 1.009 10 30 BDEERN CN(C)Cc1noc([C@]2(C#N)CC23CCCC3)n1 ZINC000333851174 536063988 /nfs/dbraw/zinc/06/39/88/536063988.db2.gz PLLJUNNUSUBJML-CYBMUJFWSA-N 0 0 246.314 1.857 10 30 BDEERN CO[C@H](c1noc(CSCC#N)n1)C1CC1 ZINC000234760184 536678360 /nfs/dbraw/zinc/67/83/60/536678360.db2.gz MXKHQSVPEJMKGH-VIFPVBQESA-N 0 0 239.300 1.924 10 30 BDEERN CN(C)c1ccc([C@]2(C)O[C@H]2C#N)cc1 ZINC000307483330 566279257 /nfs/dbraw/zinc/27/92/57/566279257.db2.gz SMYKYZGUUPNPSO-RYUDHWBXSA-N 0 0 202.257 1.890 10 30 BDEERN CNS(=O)(=O)[C@H](C)c1cccc(C#N)c1 ZINC000669376156 566422157 /nfs/dbraw/zinc/42/21/57/566422157.db2.gz HMNUNZMLILKFOI-MRVPVSSYSA-N 0 0 224.285 1.168 10 30 BDEERN CCn1ncnc1-c1sc(C#N)nc1C ZINC000669381129 566424989 /nfs/dbraw/zinc/42/49/89/566424989.db2.gz YTUAOAWORLRRJO-UHFFFAOYSA-N 0 0 219.273 1.602 10 30 BDEERN COc1cc2c(c(O)c1C)C(=O)C=C(OC)C2=O ZINC000003651496 560189269 /nfs/dbraw/zinc/18/92/69/560189269.db2.gz GWPDLTIZFFIWSZ-UHFFFAOYSA-N 0 0 248.234 1.619 10 30 in-vitro BDEERN C=C[C@H](C)N1C(=O)[C@H](CC(C)C)NC1=S ZINC000757134247 582510307 /nfs/dbraw/zinc/51/03/07/582510307.db2.gz MWSUJZXXHCEQSM-IUCAKERBSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@@H](CCSC)NC1=S ZINC000757134260 582510937 /nfs/dbraw/zinc/51/09/37/582510937.db2.gz NKEXGAONCNUSMZ-HTQZYQBOSA-N 0 0 244.385 1.399 10 30 BDEERN C=C[C@H](C)NC(=S)NCc1ccccc1N ZINC000757134890 582513330 /nfs/dbraw/zinc/51/33/30/582513330.db2.gz PXCZBHYCCYFPME-VIFPVBQESA-N 0 0 235.356 1.807 10 30 BDEERN COC[C@@H](C)C(=O)OCC#Cc1ccccc1 ZINC000103651254 586266060 /nfs/dbraw/zinc/26/60/60/586266060.db2.gz KPJVINXGJNHWCA-GFCCVEGCSA-N 0 0 232.279 1.864 10 30 BDEERN C=C[C@H](C)N1C(=S)N=NC1CCOC ZINC000757129053 586426504 /nfs/dbraw/zinc/42/65/04/586426504.db2.gz IINWWOGBGNBJIC-ZETCQYMHSA-N 0 0 213.306 1.503 10 30 BDEERN C[C@H](S)c1cccc(S(N)(=O)=O)c1 ZINC000757159393 586430578 /nfs/dbraw/zinc/43/05/78/586430578.db2.gz KBJMMNKRFSCIEK-LURJTMIESA-N 0 0 217.315 1.325 10 30 BDEERN COC[C@H](S)CNC(=O)OC(C)(C)C ZINC000757160584 586432285 /nfs/dbraw/zinc/43/22/85/586432285.db2.gz PLDRYPGZXFTTNS-SSDOTTSWSA-N 0 0 221.322 1.456 10 30 BDEERN C[C@H]1C[C@H](C2COS(=O)(=O)OC2)C[C@@H](C)C1 ZINC000757193588 586436298 /nfs/dbraw/zinc/43/62/98/586436298.db2.gz XOJTYRCUJRHOOH-MYJAWHEDSA-N 0 0 248.344 1.967 10 30 BDEERN C=C(Cl)CN1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000105912291 588229384 /nfs/dbraw/zinc/22/93/84/588229384.db2.gz ZLDFCESNLBDMLK-WDEREUQCSA-N 0 0 232.755 1.126 10 30 BDEERN C=CCOC(=O)[C@H](NC(=O)OC)C(C)C ZINC000108624872 588478954 /nfs/dbraw/zinc/47/89/54/588478954.db2.gz WGZZCPAFWUMQHZ-MRVPVSSYSA-N 0 0 215.249 1.096 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)O[C@@H](C#N)C2CC2)O1 ZINC000125515451 590166994 /nfs/dbraw/zinc/16/69/94/590166994.db2.gz QRBMTBMLKFAHMU-QNSHHTMESA-N 0 0 209.245 1.399 10 30 BDEERN CC(C)CN(CCC#N)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000129242522 591272436 /nfs/dbraw/zinc/27/24/36/591272436.db2.gz XQYPHKVENROWMM-VXGBXAGGSA-N 0 0 238.331 1.952 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1C[C@]1(C)c1ccccc1 ZINC000889718141 592651671 /nfs/dbraw/zinc/65/16/71/592651671.db2.gz FLEVAICCFIZBOB-SCDSUCTJSA-N 0 0 228.295 1.992 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NC1(C#N)CCCC1 ZINC000233937143 635545666 /nfs/dbraw/zinc/54/56/66/635545666.db2.gz WSBXFEFBALXETM-QWRGUYRKSA-N 0 0 236.315 1.754 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(C)(C)C#N ZINC000233937915 635545931 /nfs/dbraw/zinc/54/59/31/635545931.db2.gz KIASOYUMBSPOQD-UWVGGRQHSA-N 0 0 224.304 1.467 10 30 BDEERN Cc1nc(C#N)cc(NC[C@H]2CCC[C@H]2O)n1 ZINC000308275587 631238240 /nfs/dbraw/zinc/23/82/40/631238240.db2.gz VHZPJMZZNJLUKU-MWLCHTKSSA-N 0 0 232.287 1.230 10 30 BDEERN Cc1nc(C#N)cc(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000308275590 631239138 /nfs/dbraw/zinc/23/91/38/631239138.db2.gz VHZPJMZZNJLUKU-ONGXEEELSA-N 0 0 232.287 1.230 10 30 BDEERN Cc1nc(C#N)cc(NC[C@H](O)C(C)(C)C)n1 ZINC000308276990 631239920 /nfs/dbraw/zinc/23/99/20/631239920.db2.gz WDHGXRIQUAENFG-JTQLQIEISA-N 0 0 234.303 1.476 10 30 BDEERN CCCCSCC(=O)N[C@H](C)C#N ZINC000308481690 631392367 /nfs/dbraw/zinc/39/23/67/631392367.db2.gz NMEGBJPEQYVWJR-MRVPVSSYSA-N 0 0 200.307 1.548 10 30 BDEERN C#CCCCNC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000176122711 631531480 /nfs/dbraw/zinc/53/14/80/631531480.db2.gz FCHRZKIEVCBVLP-NEPJUHHUSA-N 0 0 238.331 1.250 10 30 BDEERN C#CC[C@H](C)Nc1cc(C(=O)OC)ccn1 ZINC000234591537 631643982 /nfs/dbraw/zinc/64/39/82/631643982.db2.gz SAYDHXLLMFGQEQ-VIFPVBQESA-N 0 0 218.256 1.692 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cccc(C#CCO)c1 ZINC000052299371 632120498 /nfs/dbraw/zinc/12/04/98/632120498.db2.gz JOGGUJKICVLHGO-GXFFZTMASA-N 0 0 229.279 1.169 10 30 BDEERN CO[C@H]1C[C@@H](CO)N(c2ccc(C#N)cc2C)C1 ZINC000328387521 633761846 /nfs/dbraw/zinc/76/18/46/633761846.db2.gz MNMWIBKRLVCRQK-STQMWFEESA-N 0 0 246.310 1.453 10 30 BDEERN CC(=O)[C@H]1CCCN(c2ccnc(C#N)n2)C1 ZINC000310492852 634153625 /nfs/dbraw/zinc/15/36/25/634153625.db2.gz GIGUKJKHIIUZRQ-JTQLQIEISA-N 0 0 230.271 1.154 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@H]1CCO[C@H]1CC ZINC000320597348 636280868 /nfs/dbraw/zinc/28/08/68/636280868.db2.gz AVUHTZSHQDLWNX-WOPDTQHZSA-N 0 0 241.331 1.245 10 30 BDEERN C=C(Br)CNC(=O)N[C@H]1C[C@@H]1C ZINC000170813071 636542406 /nfs/dbraw/zinc/54/24/06/636542406.db2.gz ZOZMSFRURQNLGN-FSPLSTOPSA-N 0 0 233.109 1.603 10 30 BDEERN C=CCOc1ccccc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346438711 637138026 /nfs/dbraw/zinc/13/80/26/637138026.db2.gz XVICZALNBNIKJL-WDEREUQCSA-N 0 0 249.310 1.751 10 30 BDEERN C[C@@H](NC(=O)Nc1ccc(C#N)cc1)[C@H](C)O ZINC000348138871 638492912 /nfs/dbraw/zinc/49/29/12/638492912.db2.gz LHCXDCJGGGDVKY-BDAKNGLRSA-N 0 0 233.271 1.449 10 30 BDEERN C#CCCCCNC(=O)[C@H]1CCO[C@@H]1CC ZINC000229643918 640969954 /nfs/dbraw/zinc/96/99/54/640969954.db2.gz BWVBGYRPJQTGAL-NWDGAFQWSA-N 0 0 223.316 1.721 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)N1CCC(C#N)CC1 ZINC000171471532 640977936 /nfs/dbraw/zinc/97/79/36/640977936.db2.gz VBOSSNAMXHDMQD-SCZZXKLOSA-N 0 0 207.277 1.340 10 30 BDEERN N#Cc1cc(N2CCC[C@H]2CCCO)ccn1 ZINC000061812810 640998124 /nfs/dbraw/zinc/99/81/24/640998124.db2.gz IQMNYHCFQKVLGZ-LBPRGKRZSA-N 0 0 231.299 1.695 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccnc(F)c1 ZINC000061890330 641004154 /nfs/dbraw/zinc/00/41/54/641004154.db2.gz VFLZDQVJNDUAJW-NXEZZACHSA-N 0 0 233.246 1.643 10 30 BDEERN C#C[C@@H](C)OC(=O)[C@@H](OC)c1ccccc1 ZINC000174439257 641293029 /nfs/dbraw/zinc/29/30/29/641293029.db2.gz LQAAGVDOUSGVDK-PWSUYJOCSA-N 0 0 218.252 1.939 10 30 BDEERN C=C(Br)CN1CCC[C@@H](O)[C@@H]1C ZINC000307391045 642378075 /nfs/dbraw/zinc/37/80/75/642378075.db2.gz VBLUJSNMIZDYLH-DTWKUNHWSA-N 0 0 234.137 1.740 10 30 BDEERN C=CCCO[C@H](C)C(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000175229853 642663603 /nfs/dbraw/zinc/66/36/03/642663603.db2.gz CBPGXXVYXOEBHY-QJPTWQEYSA-N 0 0 242.315 1.936 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC)CCC#N ZINC000233929939 642710355 /nfs/dbraw/zinc/71/03/55/642710355.db2.gz JFTAMFZENRFHPG-QWRGUYRKSA-N 0 0 224.304 1.564 10 30 BDEERN C#CCCCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000180234769 642781224 /nfs/dbraw/zinc/78/12/24/642781224.db2.gz IESILIJPDAIYFI-TXEJJXNPSA-N 0 0 223.316 1.816 10 30 BDEERN C[C@H](C#N)NC(=O)CSC(F)(F)F ZINC000068924687 642810372 /nfs/dbraw/zinc/81/03/72/642810372.db2.gz IKRKZZMPZFFHOT-SCSAIBSYSA-N 0 0 212.196 1.268 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccccc1F ZINC000068926064 642811006 /nfs/dbraw/zinc/81/10/06/642811006.db2.gz TUWBYSVFRBNBDI-XCODYQFDSA-N 0 0 218.231 1.867 10 30 BDEERN CCOc1ccc(C(C)=NNC(N)=S)cc1 ZINC000252448196 642889163 /nfs/dbraw/zinc/88/91/63/642889163.db2.gz TVBHBVRPBXKWCJ-UHFFFAOYSA-N 0 0 237.328 1.643 10 30 BDEERN C[C@@H](C#N)CNC(=O)N[C@@H]1COc2ccccc21 ZINC000182619872 643042647 /nfs/dbraw/zinc/04/26/47/643042647.db2.gz XHYCFSZFGKLVNA-GXSJLCMTSA-N 0 0 245.282 1.579 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccccc1C#N ZINC000255090838 643423216 /nfs/dbraw/zinc/42/32/16/643423216.db2.gz OZLWADROMCELNB-JYESYGNLSA-N 0 0 225.251 1.600 10 30 BDEERN C#CCN(CC)C(=O)[C@@H]1CCO[C@@H]1CC ZINC000234120670 643494815 /nfs/dbraw/zinc/49/48/15/643494815.db2.gz WCOQFQAXPHFLIG-GHMZBOCLSA-N 0 0 209.289 1.283 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000234147987 643522679 /nfs/dbraw/zinc/52/26/79/643522679.db2.gz VFBGDFXIVZQFTF-RKDXNWHRSA-N 0 0 234.259 1.035 10 30 BDEERN CCc1ccc(C=NNC(N)=S)cc1 ZINC000252447133 643808597 /nfs/dbraw/zinc/80/85/97/643808597.db2.gz GHYBFTMRZWJKKV-UHFFFAOYSA-N 0 0 207.302 1.416 10 30 BDEERN C[C@H](CO)N(C)C(=O)/C=C\c1ccccc1C#N ZINC000255847090 643882029 /nfs/dbraw/zinc/88/20/29/643882029.db2.gz RMSQLCWHYRQIPO-SKVAFPRGSA-N 0 0 244.294 1.411 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccccc1OCC#N ZINC000195441697 644393271 /nfs/dbraw/zinc/39/32/71/644393271.db2.gz PQGQSSQNSUHXIC-SECBINFHSA-N 0 0 229.239 1.231 10 30 BDEERN C[C@H]1COC[C@H](C)N1Cc1ccc(C#N)o1 ZINC000093606938 644695224 /nfs/dbraw/zinc/69/52/24/644695224.db2.gz GFVDZMKQWNNERK-UWVGGRQHSA-N 0 0 220.272 1.760 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cnc2n1CCOC2 ZINC000722825237 711476028 /nfs/dbraw/zinc/47/60/28/711476028.db2.gz WSXSFAXQYSSYGA-PWSUYJOCSA-N 0 0 246.314 1.195 10 30 BDEERN N#Cc1cc2c(nc1N[C@H]1CNOC1)CCCC2 ZINC000722496678 711759742 /nfs/dbraw/zinc/75/97/42/711759742.db2.gz VEAZBYSKLLBWCC-NSHDSACASA-N 0 0 244.298 1.147 10 30 BDEERN COCCOC(=O)N[C@H]1CCC[C@H]1C#N ZINC000379772082 711809345 /nfs/dbraw/zinc/80/93/45/711809345.db2.gz AUPSRZRTXIQYOC-IUCAKERBSA-N 0 0 212.249 1.051 10 30 BDEERN CC#CCCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700551388 711997078 /nfs/dbraw/zinc/99/70/78/711997078.db2.gz VSNOKSDRYNCPTN-AWEZNQCLSA-N 0 0 243.306 1.658 10 30 BDEERN C[C@@H](C#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700656737 712001671 /nfs/dbraw/zinc/00/16/71/712001671.db2.gz HEMLIZBWSKAQLC-JOYOIKCWSA-N 0 0 230.267 1.156 10 30 BDEERN C=C[C@@H](NC1CC(SC)C1)C(=O)OC ZINC000706956786 712163611 /nfs/dbraw/zinc/16/36/11/712163611.db2.gz AGPSCDQXDUFMIM-AMDVSUOASA-N 0 0 215.318 1.198 10 30 BDEERN C#CC1(O)CCN(C(=O)C2CC(C)C2)CC1 ZINC000708113450 712182028 /nfs/dbraw/zinc/18/20/28/712182028.db2.gz JGVYUUNRGNFINY-UHFFFAOYSA-N 0 0 221.300 1.019 10 30 BDEERN C=C[C@H]([NH2+][C@H]1CCC(F)(F)C1)C(=O)[O-] ZINC000379640008 971651963 /nfs/dbraw/zinc/65/19/63/971651963.db2.gz UIUMJCQUKDWSOL-BQBZGAKWSA-N 0 0 205.204 1.403 10 30 BDEERN C=CC[C@@H](CO)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000321285133 951014772 /nfs/dbraw/zinc/01/47/72/951014772.db2.gz GPAMDKGAYSFPOS-ILDUYXDCSA-N 0 0 227.304 1.156 10 30 BDEERN C#CCCC[N@H+]1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC000399075692 951632196 /nfs/dbraw/zinc/63/21/96/951632196.db2.gz MQLIJHCDSLVDPU-WDEREUQCSA-N 0 0 209.289 1.442 10 30 BDEERN C#C[C@@H]([NH2+]Cc1cc(C(=O)[O-])c(C)[nH]1)C(C)C ZINC000384054028 971909017 /nfs/dbraw/zinc/90/90/17/971909017.db2.gz SDLLJLOZWJMADC-GFCCVEGCSA-N 0 0 234.299 1.769 10 30 BDEERN C[N@H+](CCOCCC#N)C1(C(=O)[O-])CCCC1 ZINC000385313231 971995076 /nfs/dbraw/zinc/99/50/76/971995076.db2.gz OAZUEQKHGMHAPS-UHFFFAOYSA-N 0 0 240.303 1.246 10 30 BDEERN CC[C@H](C)[N@H+](CCOCCC#N)CC(=O)[O-] ZINC000385323526 971995397 /nfs/dbraw/zinc/99/53/97/971995397.db2.gz RYRFOXSIWPRMRA-JTQLQIEISA-N 0 0 228.292 1.102 10 30 BDEERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](CC2(C#N)CC2)C1 ZINC000691567286 954685646 /nfs/dbraw/zinc/68/56/46/954685646.db2.gz SZZUXTCKXPFIQF-UWVGGRQHSA-N 0 0 222.288 1.333 10 30 BDEERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CC2(C#N)CC2)C1 ZINC000691567291 954685765 /nfs/dbraw/zinc/68/57/65/954685765.db2.gz SZZUXTCKXPFIQF-ZJUUUORDSA-N 0 0 222.288 1.333 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC1(C#N)CC1 ZINC000691567367 954686060 /nfs/dbraw/zinc/68/60/60/954686060.db2.gz USOXWMMHZFLREV-ZJUUUORDSA-N 0 0 222.288 1.475 10 30 BDEERN C#CC[N@@H+](CC(=O)[O-])C[C@@H]1C[C@H]2C[C@H]2C1 ZINC000697796340 954831970 /nfs/dbraw/zinc/83/19/70/954831970.db2.gz CQYFQIJMJKTSQI-JGPRNRPPSA-N 0 0 207.273 1.052 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])C[C@H](CC)CC(F)F ZINC000699727678 954859551 /nfs/dbraw/zinc/85/95/51/954859551.db2.gz XEUHJWCHODIYHI-SECBINFHSA-N 0 0 233.258 1.688 10 30 BDEERN C#CC[C@@H](COC)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000716843726 955136450 /nfs/dbraw/zinc/13/64/50/955136450.db2.gz DEGLLEGYFXIBKH-ZDUSSCGKSA-N 0 0 247.294 1.513 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCO[C@@H](C)C1)C(=O)[O-] ZINC000387012699 972096693 /nfs/dbraw/zinc/09/66/93/972096693.db2.gz JMJSQOBXWYFTDO-AEJSXWLSSA-N 0 0 213.277 1.030 10 30 BDEERN C[C@@H]1CC[N@H+](CCC(C)(C)C#N)C[C@H]1C(=O)[O-] ZINC000822087655 955521618 /nfs/dbraw/zinc/52/16/18/955521618.db2.gz IWDWIODCKVHFQI-GHMZBOCLSA-N 0 0 238.331 1.969 10 30 BDEERN C=CCC[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000321221958 968012344 /nfs/dbraw/zinc/01/23/44/968012344.db2.gz KUWYTJNUYQIQOK-CYBMUJFWSA-N 0 0 249.310 1.802 10 30 BDEERN N#Cc1cncc(C[N@H+]2CCC[C@H]2C(=O)[O-])c1 ZINC000721583362 969116247 /nfs/dbraw/zinc/11/62/47/969116247.db2.gz DYMMSPHROLUYIY-NSHDSACASA-N 0 0 231.255 1.002 10 30 BDEERN COC[C@@](C)([NH2+]CCC(C)(C)C#N)C(=O)[O-] ZINC000392853492 972535200 /nfs/dbraw/zinc/53/52/00/972535200.db2.gz KNMNESMAUUWDJF-LLVKDONJSA-N 0 0 228.292 1.006 10 30 BDEERN C#C[C@H]([NH2+]CCC(C)(C)C(=O)[O-])C(C)C ZINC000395654549 972819271 /nfs/dbraw/zinc/81/92/71/972819271.db2.gz SJIPDAASYGZMAB-JTQLQIEISA-N 0 0 211.305 1.735 10 30 BDEERN C=CCOCC[NH2+][C@@H](C(=O)[O-])C(C)(C)C ZINC000395572191 972805329 /nfs/dbraw/zinc/80/53/29/972805329.db2.gz MEXDMGUKDJZGRG-VIFPVBQESA-N 0 0 215.293 1.278 10 30 BDEERN N#CCc1ccc(C[N@@H+](CC(=O)[O-])C2CC2)cc1 ZINC000399112933 973192492 /nfs/dbraw/zinc/19/24/92/973192492.db2.gz LNUOFRDIBLCNFJ-UHFFFAOYSA-N 0 0 244.294 1.802 10 30 BDEERN C#CCCCCC[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000686682970 976114694 /nfs/dbraw/zinc/11/46/94/976114694.db2.gz XRXBTJKRBSEKEX-NSHDSACASA-N 0 0 209.289 1.729 10 30 BDEERN CCC(CC)([NH2+]CC1(C#N)CC1)C(=O)[O-] ZINC000691555112 976367104 /nfs/dbraw/zinc/36/71/04/976367104.db2.gz VNCLLQKILBFWBE-UHFFFAOYSA-N 0 0 210.277 1.523 10 30 BDEERN C=CCOCCC[NH2+][C@H](CC)C(=O)[O-] ZINC000691802380 976382192 /nfs/dbraw/zinc/38/21/92/976382192.db2.gz PJDRPJBQCLADLC-SECBINFHSA-N 0 0 201.266 1.032 10 30 BDEERN C#C[C@H]1CCC[N@@H+](C/C(C)=C\C(=O)[O-])C1 ZINC000692316547 976417569 /nfs/dbraw/zinc/41/75/69/976417569.db2.gz KEBFMRFCAKXGBO-BRNRAETOSA-N 0 0 207.273 1.363 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](C/C(C)=C\C(=O)[O-])C1 ZINC000692316555 976417790 /nfs/dbraw/zinc/41/77/90/976417790.db2.gz KEBFMRFCAKXGBO-ZJRUKIMVSA-N 0 0 207.273 1.363 10 30 BDEERN C#CC1CC[NH+](Cc2ccc(C(=O)[O-])cn2)CC1 ZINC000692358723 976433041 /nfs/dbraw/zinc/43/30/41/976433041.db2.gz LDQJZGDDCXPEKT-UHFFFAOYSA-N 0 0 244.294 1.625 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000695711141 976803742 /nfs/dbraw/zinc/80/37/42/976803742.db2.gz RYZUQIDCMUIELB-UWVGGRQHSA-N 0 0 242.344 1.571 10 30 BDEERN C=C[C@@H]([NH2+]Cc1cccnc1C)C(=O)[O-] ZINC000705544770 977282229 /nfs/dbraw/zinc/28/22/29/977282229.db2.gz LBVBCSOZZTXYIY-SNVBAGLBSA-N 0 0 206.245 1.119 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H]1CCCC12CC2)C(=O)[O-] ZINC000707041177 977373728 /nfs/dbraw/zinc/37/37/28/977373728.db2.gz IYGBGRUOBMJKNM-NXEZZACHSA-N 0 0 209.289 1.796 10 30 BDEERN C=C[C@H]([NH2+]CCc1ccc(C)cn1)C(=O)[O-] ZINC000709723868 977468832 /nfs/dbraw/zinc/46/88/32/977468832.db2.gz QNDAQODTOQGFSY-NSHDSACASA-N 0 0 220.272 1.161 10 30 BDEERN C=CC[C@H](C)[NH2+]C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715019959 977688951 /nfs/dbraw/zinc/68/89/51/977688951.db2.gz WIZNSMWGIOAPQO-BIIVOSGPSA-N 0 0 219.231 1.507 10 30 BDEERN C=CCC1(O)CC[NH+]([C@H](C=C)C(=O)[O-])CC1 ZINC000717244926 977884347 /nfs/dbraw/zinc/88/43/47/977884347.db2.gz JGNYQEAJNOJHOW-SNVBAGLBSA-N 0 0 225.288 1.029 10 30 BDEERN C=CCC1(O)CC[NH+](C/C(C)=C\C(=O)[O-])CC1 ZINC000717250406 977887408 /nfs/dbraw/zinc/88/74/08/977887408.db2.gz OHSPLZSTEKYINH-LUAWRHEFSA-N 0 0 239.315 1.420 10 30 BDEERN C#CCC[C@H](O)C[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000717860113 977922159 /nfs/dbraw/zinc/92/21/59/977922159.db2.gz XBJVTQWHWNNLIE-ZDUSSCGKSA-N 0 0 247.294 1.249 10 30 BDEERN CC[N@H+](CCC(=O)[O-])Cc1cncc(C#N)c1 ZINC000721584239 978119481 /nfs/dbraw/zinc/11/94/81/978119481.db2.gz IRAROUFPJZGWRE-UHFFFAOYSA-N 0 0 233.271 1.250 10 30 BDEERN C[C@H](C#CC(=O)OC(C)(C)C)n1cccn1 ZINC000685954661 538899141 /nfs/dbraw/zinc/89/91/41/538899141.db2.gz XZEOIFTYOHBSGX-SNVBAGLBSA-N 0 0 220.272 1.789 10 30 BDEERN CCc1nocc1C#CC(=O)OC(C)(C)C ZINC000685954658 538899418 /nfs/dbraw/zinc/89/94/18/538899418.db2.gz XXQLGYWYRQINKM-UHFFFAOYSA-N 0 0 221.256 1.930 10 30 BDEERN C#C[C@@H]1CCCCN1CC(F)(F)CN ZINC000685956701 538899706 /nfs/dbraw/zinc/89/97/06/538899706.db2.gz ZNJSDRPVQMQHAA-SECBINFHSA-N 0 0 202.248 1.068 10 30 BDEERN C=CCN(C)CC(F)(F)C(=O)OCC ZINC000685958391 538905931 /nfs/dbraw/zinc/90/59/31/538905931.db2.gz XYBKMECVGDWPPH-UHFFFAOYSA-N 0 0 207.220 1.303 10 30 BDEERN C#CC(=O)[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685962030 538909232 /nfs/dbraw/zinc/90/92/32/538909232.db2.gz RWEBERNDMLDTHY-BDAKNGLRSA-N 0 0 223.272 1.350 10 30 BDEERN CCn1cnc(C#CC(=O)OC(C)(C)C)c1 ZINC000685954330 538896771 /nfs/dbraw/zinc/89/67/71/538896771.db2.gz VJSXUUDJHRXNOS-UHFFFAOYSA-N 0 0 220.272 1.596 10 30 BDEERN Cc1cc(C)nc(N(C)[C@H](C)C/C(N)=N/O)n1 ZINC000063090222 177937237 /nfs/dbraw/zinc/93/72/37/177937237.db2.gz OGCHDYZXMHYKID-SECBINFHSA-N 0 0 237.307 1.055 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]1(C)[C@@H](C)OC ZINC000229433575 538916806 /nfs/dbraw/zinc/91/68/06/538916806.db2.gz FPMUEGXJWTYYCS-ADEWGFFLSA-N 0 0 230.304 1.912 10 30 BDEERN N#Cc1ccc([C@H]2CCN(C(N)=O)C2)cc1 ZINC000616612063 349484683 /nfs/dbraw/zinc/48/46/83/349484683.db2.gz YOBPXJLEGUUXGB-NSHDSACASA-N 0 0 215.256 1.426 10 30 BDEERN N#C[C@@]1(NC[C@H]2CCCO2)CCCSC1 ZINC000061590375 187322806 /nfs/dbraw/zinc/32/28/06/187322806.db2.gz RAAIKVCTCSVROI-MNOVXSKESA-N 0 0 226.345 1.544 10 30 BDEERN N#Cc1ccc(-n2ccc(N)n2)cc1Cl ZINC000061847422 187323001 /nfs/dbraw/zinc/32/30/01/187323001.db2.gz IVNWOQIIHKVOJW-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN Cc1cc(CN[C@@H]2CCC[C@@H]2C#N)on1 ZINC000054827996 178033290 /nfs/dbraw/zinc/03/32/90/178033290.db2.gz FQFZOJMEKUGSMV-MWLCHTKSSA-N 0 0 205.261 1.765 10 30 BDEERN Cc1cc(Cl)ccc1OC[C@H](N)C#N ZINC000019666025 178070613 /nfs/dbraw/zinc/07/06/13/178070613.db2.gz XNRKDDLKDGPXHW-SECBINFHSA-N 0 0 210.664 1.878 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000320149136 398187787 /nfs/dbraw/zinc/18/77/87/398187787.db2.gz CPLMDIRAQCEVCE-WRWGMCAJSA-N 0 0 223.316 1.476 10 30 BDEERN CCN(C1CCCC1)S(=O)(=O)CCC#N ZINC000408456787 398189551 /nfs/dbraw/zinc/18/95/51/398189551.db2.gz LGVLDVVNFSIGSU-UHFFFAOYSA-N 0 0 230.333 1.494 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000231904514 187325812 /nfs/dbraw/zinc/32/58/12/187325812.db2.gz NLFCHQQWKKHOGI-PSASIEDQSA-N 0 0 218.260 1.246 10 30 BDEERN Cc1cc(N(C)CCCCO)c(C#N)c(C)n1 ZINC000302762859 178098337 /nfs/dbraw/zinc/09/83/37/178098337.db2.gz KSMFLRGMFALKNO-UHFFFAOYSA-N 0 0 233.315 1.779 10 30 BDEERN Cc1cc(NC(=O)[C@@H](C#N)C(C)C)n(C)n1 ZINC000044811755 178144189 /nfs/dbraw/zinc/14/41/89/178144189.db2.gz XGHSDWKFXHSHCM-VIFPVBQESA-N 0 0 220.276 1.463 10 30 BDEERN Cc1cc(N[C@H]2CCO[C@H]2C)cc(C#N)n1 ZINC000309934891 178190684 /nfs/dbraw/zinc/19/06/84/178190684.db2.gz ZMQHVIULAKSRNH-CABZTGNLSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1cc(OCC/C(N)=N/O)ccc1[N+](=O)[O-] ZINC000038080885 178209541 /nfs/dbraw/zinc/20/95/41/178209541.db2.gz OHXPEPDSERXGNL-UHFFFAOYSA-N 0 0 239.231 1.419 10 30 BDEERN Cc1cc([N+](=O)[O-])c(C)cc1OCC[C@H](N)C#N ZINC000062998239 178270441 /nfs/dbraw/zinc/27/04/41/178270441.db2.gz YFZHUGNDYQQPFN-JTQLQIEISA-N 0 0 249.270 1.831 10 30 BDEERN Cc1ccc(C#N)c(NC(C)(C)C(N)=O)c1 ZINC000051579538 178363406 /nfs/dbraw/zinc/36/34/06/178363406.db2.gz UGIMFPXZDAYXKV-UHFFFAOYSA-N 0 0 217.272 1.543 10 30 BDEERN Cc1ccc(C#N)cc1NC(=O)c1n[nH]cc1N ZINC000062812143 178367889 /nfs/dbraw/zinc/36/78/89/178367889.db2.gz IVJVDHDDGDPAHD-UHFFFAOYSA-N 0 0 241.254 1.424 10 30 BDEERN Cc1ccn(-c2cc(C)ccc2/C(N)=N/O)n1 ZINC000052884289 178351894 /nfs/dbraw/zinc/35/18/94/178351894.db2.gz YZZQDSVDSGFHSD-UHFFFAOYSA-N 0 0 230.271 1.584 10 30 BDEERN N#Cc1cnn2c1[nH]c(=O)cc2C(F)F ZINC000712060982 538955187 /nfs/dbraw/zinc/95/51/87/538955187.db2.gz VHLFDSUTHKMYMR-UHFFFAOYSA-N 0 0 210.143 1.244 10 30 BDEERN C#CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000405525212 538959947 /nfs/dbraw/zinc/95/99/47/538959947.db2.gz XEUCSCFGLBKPCE-SNVBAGLBSA-N 0 0 237.299 1.978 10 30 BDEERN C#CCC(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405522490 538960104 /nfs/dbraw/zinc/96/01/04/538960104.db2.gz VWCBHSBUMLBOFU-UHFFFAOYSA-N 0 0 223.272 1.446 10 30 BDEERN C#CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C ZINC000405624687 538960468 /nfs/dbraw/zinc/96/04/68/538960468.db2.gz ZPNPPBWOPSWGOP-UWVGGRQHSA-N 0 0 237.299 1.834 10 30 BDEERN C#CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C ZINC000405624685 538960508 /nfs/dbraw/zinc/96/05/08/538960508.db2.gz ZPNPPBWOPSWGOP-NXEZZACHSA-N 0 0 237.299 1.834 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000309581490 342685608 /nfs/dbraw/zinc/68/56/08/342685608.db2.gz QKAHJUSVWGPHNI-PSASIEDQSA-N 0 0 218.260 1.064 10 30 BDEERN C#CC(=O)C1(CNC(=O)OC(C)(C)C)CC1 ZINC000405727064 538960695 /nfs/dbraw/zinc/96/06/95/538960695.db2.gz OAWYQYQRQOJGSN-UHFFFAOYSA-N 0 0 223.272 1.494 10 30 BDEERN C#CCC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1 ZINC000405714677 538960818 /nfs/dbraw/zinc/96/08/18/538960818.db2.gz RZFCUFBLYLQYSM-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN N#CCc1c[nH]cc(C(F)(F)F)c1=O ZINC000306644256 361831625 /nfs/dbraw/zinc/83/16/25/361831625.db2.gz ZBDDAAAEGXNRLF-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN C#CCC(=O)CC1CN(C(=O)OC(C)(C)C)C1 ZINC000406109700 538963527 /nfs/dbraw/zinc/96/35/27/538963527.db2.gz MJJSSZXRDVSDBA-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN C[C@@H](OS(C)(=O)=O)C1CCCCC1 ZINC000116826756 342710727 /nfs/dbraw/zinc/71/07/27/342710727.db2.gz MBATZZIUXVBVMA-MRVPVSSYSA-N 0 0 206.307 1.931 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)cc1N ZINC000061890621 178433609 /nfs/dbraw/zinc/43/36/09/178433609.db2.gz VHZHMTFCSZPKSD-YPMHNXCESA-N 0 0 243.310 1.999 10 30 BDEERN CCO[C@H](/C(N)=N/O)c1ccc(C)cc1 ZINC000005650831 342767682 /nfs/dbraw/zinc/76/76/82/342767682.db2.gz XGBFTTXQYMVCNM-JTQLQIEISA-N 0 0 208.261 1.819 10 30 BDEERN C=CCNc1nc(Cl)nc(C)c1[N+](=O)[O-] ZINC000004243426 398282205 /nfs/dbraw/zinc/28/22/05/398282205.db2.gz KEZJNOHKKOMHNI-UHFFFAOYSA-N 0 0 228.639 1.945 10 30 BDEERN CCNC(=NN)c1cncc(Br)c1 ZINC000042035550 361927400 /nfs/dbraw/zinc/92/74/00/361927400.db2.gz GRWLBXQCTRTPDR-UHFFFAOYSA-N 0 0 243.108 1.074 10 30 BDEERN NC(=NO)c1nccc2c(F)cc(F)cc21 ZINC000521401525 488182309 /nfs/dbraw/zinc/18/23/09/488182309.db2.gz VPXKQMCZWAAERP-UHFFFAOYSA-N 0 0 223.182 1.608 10 30 BDEERN C=CCn1cnc(Cl)c(Cl)c1=O ZINC000164798608 342842446 /nfs/dbraw/zinc/84/24/46/342842446.db2.gz YCTQJYPNNUSDBN-UHFFFAOYSA-N 0 0 205.044 1.736 10 30 BDEERN COC(=O)c1ccc2c(c1)NC[C@@H](C#N)O2 ZINC000090568264 398302452 /nfs/dbraw/zinc/30/24/52/398302452.db2.gz GYKVJWCSLYVHNM-MRVPVSSYSA-N 0 0 218.212 1.170 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)nc1 ZINC000111281314 398302737 /nfs/dbraw/zinc/30/27/37/398302737.db2.gz YOBOBEANPWAVOC-QWRGUYRKSA-N 0 0 240.266 1.375 10 30 BDEERN CCNC(=S)NN=C1CSC[C@@H]1C ZINC000308425223 346872459 /nfs/dbraw/zinc/87/24/59/346872459.db2.gz QUZLCDHJWZOKNE-LURJTMIESA-N 0 0 217.363 1.209 10 30 BDEERN COc1cc(C#N)ccc1C#CC(C)(C)O ZINC000117146283 342945738 /nfs/dbraw/zinc/94/57/38/342945738.db2.gz YRABYLWZCWJCJO-UHFFFAOYSA-N 0 0 215.252 1.689 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(F)cc1F ZINC000019836079 187205836 /nfs/dbraw/zinc/20/58/36/187205836.db2.gz WFTHMPYJORKCQZ-JTQLQIEISA-N 0 0 228.194 1.727 10 30 BDEERN C#CCNC(=O)[C@H](C)Nc1ccccc1CC ZINC000020367304 187206023 /nfs/dbraw/zinc/20/60/23/187206023.db2.gz BJAYWKRCYCLTBI-NSHDSACASA-N 0 0 230.311 1.799 10 30 BDEERN C=C(C)CN(CC)c1c(C=O)c(C)nn1C ZINC000034957033 187207844 /nfs/dbraw/zinc/20/78/44/187207844.db2.gz NXAOLOHOXXLQDU-UHFFFAOYSA-N 0 0 221.304 1.943 10 30 BDEERN C=C1C[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1 ZINC000026507257 187207195 /nfs/dbraw/zinc/20/71/95/187207195.db2.gz CEEDNDKFZGTXOZ-SECBINFHSA-N 0 0 241.287 1.725 10 30 BDEERN N#C[C@H](c1ccccc1)N1CCC(=O)CC1 ZINC000020178452 342974397 /nfs/dbraw/zinc/97/43/97/342974397.db2.gz YMMYYSSKVHBKGL-CYBMUJFWSA-N 0 0 214.268 1.916 10 30 BDEERN C=C(C)[C@H]1C[C@@H]2OC(=O)C[C@]2(C)[C@@H](O)C1 ZINC000255991701 187234291 /nfs/dbraw/zinc/23/42/91/187234291.db2.gz OCZQJFJNWTYDNP-FYLLDIAZSA-N 0 0 210.273 1.655 10 30 BDEERN C[C@](C#N)(c1ccc(F)cc1)S(C)(=O)=O ZINC000207563996 343122290 /nfs/dbraw/zinc/12/22/90/343122290.db2.gz ABWALBFHUMQNDL-JTQLQIEISA-N 0 0 227.260 1.609 10 30 BDEERN C=C(Cl)CNC(=O)[C@H](O)[C@@H](C)CC ZINC000270798329 187236863 /nfs/dbraw/zinc/23/68/63/187236863.db2.gz CAQSHGYPMNQTJZ-POYBYMJQSA-N 0 0 205.685 1.262 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@@H]2C#N)ncn1 ZINC000309031405 136274728 /nfs/dbraw/zinc/27/47/28/136274728.db2.gz FAFAZOQTFMFDRV-ZJUUUORDSA-N 0 0 202.261 1.889 10 30 BDEERN C#CCNC(=O)[C@@H](C)Nc1ccccc1 ZINC000020364762 166182904 /nfs/dbraw/zinc/18/29/04/166182904.db2.gz GIGRHVRYGCSUOR-SNVBAGLBSA-N 0 0 202.257 1.236 10 30 BDEERN COC(=O)[C@@]1(Cl)SC=C(C)C1=O ZINC000034333949 343268445 /nfs/dbraw/zinc/26/84/45/343268445.db2.gz KTMJJQXPWKCVNR-ZETCQYMHSA-N 0 0 206.650 1.314 10 30 BDEERN CCCCC(=NCC(=O)OCC)NC#N ZINC000034481693 343272081 /nfs/dbraw/zinc/27/20/81/343272081.db2.gz WSMPZMWZXDTZCE-UHFFFAOYSA-N 0 0 211.265 1.209 10 30 BDEERN N#Cc1ccc(Cn2cc(N)ccc2=O)cc1 ZINC000019274743 187251989 /nfs/dbraw/zinc/25/19/89/187251989.db2.gz BZSHYVUSXPULOX-UHFFFAOYSA-N 0 0 225.251 1.350 10 30 BDEERN CCCCOc1ccc(OCC(=O)NO)cc1 ZINC000028097645 187255512 /nfs/dbraw/zinc/25/55/12/187255512.db2.gz UJAGRYRJVJSNJC-UHFFFAOYSA-N 0 0 239.271 1.750 10 30 in-vivo BDEERN CC(=O)/C=C/C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C ZINC000136671447 290679209 /nfs/dbraw/zinc/67/92/09/290679209.db2.gz FXRGLHAKDUTPCV-CYLBZQBVSA-N 0 0 224.300 1.600 10 30 BDEERN CSC[C@H](C=O)NC(=O)OC(C)(C)C ZINC000039094146 343382754 /nfs/dbraw/zinc/38/27/54/343382754.db2.gz UJTIBUBQPFDIPR-ZETCQYMHSA-N 0 0 219.306 1.442 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)c2ccccc2C1=O ZINC000040365919 343401196 /nfs/dbraw/zinc/40/11/96/343401196.db2.gz HFYHOPQCACGTCH-VIFPVBQESA-N 0 0 228.251 1.975 10 30 BDEERN C/C(=N\[C@H](C#N)[C@@H](N)C#N)c1ccccc1 ZINC000073647424 187261444 /nfs/dbraw/zinc/26/14/44/187261444.db2.gz JSJJTIYQJKSCML-JOUPJPQCSA-N 0 0 212.256 1.239 10 30 BDEERN Cc1nnc([C@H](C)n2cc(C#N)c(C)n2)o1 ZINC000408419145 133487329 /nfs/dbraw/zinc/48/73/29/133487329.db2.gz HGNHEWBOEKXUDN-ZETCQYMHSA-N 0 0 217.232 1.364 10 30 BDEERN CC(=O)O[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000077327447 187262730 /nfs/dbraw/zinc/26/27/30/187262730.db2.gz QLJQZNQAUINIDB-NSHDSACASA-N 0 0 219.196 1.543 10 30 BDEERN Cc1cc(C#N)cc(C(=O)N[C@H](C)C2CC2)c1N ZINC000203709332 343543794 /nfs/dbraw/zinc/54/37/94/343543794.db2.gz LKKQJVYXJFYYLB-SECBINFHSA-N 0 0 243.310 1.977 10 30 BDEERN N#CCOC(=O)c1cc2cc(N)ccc2o1 ZINC000041048064 187264751 /nfs/dbraw/zinc/26/47/51/187264751.db2.gz JYLIKJWEESFORA-UHFFFAOYSA-N 0 0 216.196 1.695 10 30 BDEERN CC(C)N(CCC#N)c1ncc(N)cc1C#N ZINC000042528888 187265524 /nfs/dbraw/zinc/26/55/24/187265524.db2.gz PNOQPYUTXISCAT-UHFFFAOYSA-N 0 0 229.287 1.664 10 30 BDEERN C#CCN[C@@](C)(C(=O)OC)c1ccc(O)cc1 ZINC000051964287 166191077 /nfs/dbraw/zinc/19/10/77/166191077.db2.gz SEVYASOQJPZQFP-CYBMUJFWSA-N 0 0 233.267 1.003 10 30 BDEERN O=CCN1c2ccccc2OCCC1=O ZINC000050130744 343609996 /nfs/dbraw/zinc/60/99/96/343609996.db2.gz IUUPMKCCJMRZFA-UHFFFAOYSA-N 0 0 205.213 1.001 10 30 BDEERN C=CCOCC[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000379819380 343634499 /nfs/dbraw/zinc/63/44/99/343634499.db2.gz RYWVKMCHTFBQNL-VXGBXAGGSA-N 0 0 208.305 1.861 10 30 BDEERN C#CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC ZINC000034567340 346950412 /nfs/dbraw/zinc/95/04/12/346950412.db2.gz VAKUYPXHWQTVKO-VIFPVBQESA-N 0 0 241.287 1.466 10 30 BDEERN CCC(CC)N(C)c1cnc(C#N)cn1 ZINC000071178813 343625309 /nfs/dbraw/zinc/62/53/09/343625309.db2.gz AIWMHGBIXHCBQG-UHFFFAOYSA-N 0 0 204.277 1.973 10 30 BDEERN Cn1cnc(CN[C@@H]2CCC[C@@H]2C#N)c1 ZINC000379790739 343626418 /nfs/dbraw/zinc/62/64/18/343626418.db2.gz JESSOJCQRKWRGD-MWLCHTKSSA-N 0 0 204.277 1.202 10 30 BDEERN CCCN(C/C(N)=N/O)Cc1ccccc1 ZINC000058443695 343700407 /nfs/dbraw/zinc/70/04/07/343700407.db2.gz RMLIHJYFJVHOKZ-UHFFFAOYSA-N 0 0 221.304 1.645 10 30 BDEERN COCc1nc(CNC[C@H](C)C#N)cs1 ZINC000380272912 343716604 /nfs/dbraw/zinc/71/66/04/343716604.db2.gz WXHNLMQEXMMWNF-MRVPVSSYSA-N 0 0 225.317 1.539 10 30 BDEERN CC(C)C1CCC(C#N)(NCCO)CC1 ZINC000054557342 187271937 /nfs/dbraw/zinc/27/19/37/187271937.db2.gz FOLYDTQIBOHTBW-UHFFFAOYSA-N 0 0 210.321 1.677 10 30 BDEERN N#C[C@]1(NCCCO)CCc2ccccc2C1 ZINC000053709040 187272023 /nfs/dbraw/zinc/27/20/23/187272023.db2.gz LUZARPZFKYCEDI-AWEZNQCLSA-N 0 0 230.311 1.410 10 30 BDEERN CC(C)OCC(C)(C)Nc1ccnc(C#N)n1 ZINC000396358644 346983167 /nfs/dbraw/zinc/98/31/67/346983167.db2.gz YCBCNJMFFFWAHR-UHFFFAOYSA-N 0 0 234.303 1.964 10 30 BDEERN C=C[C@H](C)N1CCN([C@@H](C#N)CCC)CC1 ZINC000070995740 187275491 /nfs/dbraw/zinc/27/54/91/187275491.db2.gz LCNUQNHOMKPKAL-QWHCGFSZSA-N 0 0 221.348 1.871 10 30 BDEERN C#C[C@H](CC)NC(=O)C1(Br)CCC1 ZINC000306443542 343826561 /nfs/dbraw/zinc/82/65/61/343826561.db2.gz QKKZWAIBDFVAFY-MRVPVSSYSA-N 0 0 244.132 1.832 10 30 BDEERN COC[C@@]12CCC[C@H]1CN(C(=O)CC#N)C2 ZINC000409430886 343809385 /nfs/dbraw/zinc/80/93/85/343809385.db2.gz JGURCPDTPRWVCX-JQWIXIFHSA-N 0 0 222.288 1.175 10 30 BDEERN N#CCC(=O)N1C[C@H]2[C@H](CCC2(F)F)C1 ZINC000409431161 343809971 /nfs/dbraw/zinc/80/99/71/343809971.db2.gz SBVTZKJQZJAREN-SFYZADRCSA-N 0 0 214.215 1.404 10 30 BDEERN C#CCn1ccn2ncc(-c3cccnc3)c12 ZINC000409438072 343849826 /nfs/dbraw/zinc/84/98/26/343849826.db2.gz KEOGQPPMTLSWHI-UHFFFAOYSA-N 0 0 222.251 1.831 10 30 BDEERN N#Cc1c(F)cccc1N1C[C@@H](F)C[C@H]1CO ZINC000334424400 343879067 /nfs/dbraw/zinc/87/90/67/343879067.db2.gz SVUFVAPGDZDHCT-IUCAKERBSA-N 0 0 238.237 1.606 10 30 BDEERN C#CCn1nc(-c2cccnc2)cc1CO ZINC000409442812 343864443 /nfs/dbraw/zinc/86/44/43/343864443.db2.gz AZNREILTRSKLDT-UHFFFAOYSA-N 0 0 213.240 1.071 10 30 BDEERN COC(=O)c1cc(-c2ccsc2)nn1CC#N ZINC000409443402 343867288 /nfs/dbraw/zinc/86/72/88/343867288.db2.gz MEUSYAWTLQBGJA-UHFFFAOYSA-N 0 0 247.279 1.922 10 30 BDEERN CC1(CNC(=O)C#CBr)CCC1 ZINC000307466198 343936382 /nfs/dbraw/zinc/93/63/82/343936382.db2.gz ARWRYISLBUHWQK-UHFFFAOYSA-N 0 0 230.105 1.649 10 30 BDEERN CC[C@]1(NC(=O)C#CBr)CCOC1 ZINC000307569898 343943146 /nfs/dbraw/zinc/94/31/46/343943146.db2.gz YABCQIFVJLDAFN-VIFPVBQESA-N 0 0 246.104 1.028 10 30 BDEERN C=C(C)CNS(=O)(=O)CCCC(F)(F)F ZINC000160653777 133509476 /nfs/dbraw/zinc/50/94/76/133509476.db2.gz HSWGVQUWLQLTIP-UHFFFAOYSA-N 0 0 245.266 1.824 10 30 BDEERN CC[C@@H]1[C@@H](C)CCN1C(=O)C#CBr ZINC000307322269 343929154 /nfs/dbraw/zinc/92/91/54/343929154.db2.gz YJYNOSSZRMNUJZ-DTWKUNHWSA-N 0 0 244.132 1.989 10 30 BDEERN CC(=O)C1=C2C=C(Br)C=CN2NC1 ZINC000095627197 187287387 /nfs/dbraw/zinc/28/73/87/187287387.db2.gz PVLGTGVMZRVFMU-UHFFFAOYSA-N 0 0 241.088 1.456 10 30 BDEERN CC(C)C1=CC=N[C@@H](C=O)[C@H]1OC1CC1 ZINC000095713056 187288325 /nfs/dbraw/zinc/28/83/25/187288325.db2.gz CWULNFLZMFBYAY-RYUDHWBXSA-N 0 0 207.273 1.768 10 30 BDEERN CC(=O)C1=C[C@@H](C)NN1c1ccc(N)cc1 ZINC000095764115 187288376 /nfs/dbraw/zinc/28/83/76/187288376.db2.gz AFGRFUNDXWVGIF-MRVPVSSYSA-N 0 0 217.272 1.455 10 30 BDEERN N#Cc1cccc2[nH]cc(C(=O)CO)c21 ZINC000095931457 187288530 /nfs/dbraw/zinc/28/85/30/187288530.db2.gz MYSWLHYSESKYBW-UHFFFAOYSA-N 0 0 200.197 1.215 10 30 BDEERN C[C@](C#N)(NC(=O)CN1CCC12CCC2)C1CC1 ZINC000081545202 344144995 /nfs/dbraw/zinc/14/49/95/344144995.db2.gz WDGWVQGCUIXAAX-CYBMUJFWSA-N 0 0 247.342 1.423 10 30 BDEERN C=C(C)CS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000188140288 259374561 /nfs/dbraw/zinc/37/45/61/259374561.db2.gz GGZSFASVYOKGIX-NXEZZACHSA-N 0 0 233.333 1.002 10 30 BDEERN COc1ncc(C(F)(F)F)cc1C#N ZINC000145668799 344375614 /nfs/dbraw/zinc/37/56/14/344375614.db2.gz QMRJWIZPCPPXDG-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1C(=O)N[C@H](C)CC#N ZINC000408269922 344403210 /nfs/dbraw/zinc/40/32/10/344403210.db2.gz MPAJRFCOJYSUGK-GMTAPVOTSA-N 0 0 224.304 1.466 10 30 BDEERN CC(C)N(CC(N)=O)[C@@H]1C[C@@H](C)CC[C@@H]1C#N ZINC000042428878 187291172 /nfs/dbraw/zinc/29/11/72/187291172.db2.gz XZZYBSGNXNOMJU-QJPTWQEYSA-N 0 0 237.347 1.510 10 30 BDEERN N#Cc1cccc(OCC2CC(=O)C2)n1 ZINC000409431783 344463390 /nfs/dbraw/zinc/46/33/90/344463390.db2.gz KXOFBMAUJQUMFL-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN C#C[C@@H](NN)c1cc(C)c(Br)s1 ZINC000158117985 344547149 /nfs/dbraw/zinc/54/71/49/344547149.db2.gz SPTOIOBBHLCTLE-ZCFIWIBFSA-N 0 0 245.145 1.957 10 30 BDEERN Cc1ccc([C@H](C)NC(=O)[C@@H](C)C#N)o1 ZINC000044825356 344551147 /nfs/dbraw/zinc/55/11/47/344551147.db2.gz TYRFXWGGBXJFJW-CBAPKCEASA-N 0 0 206.245 1.925 10 30 BDEERN C[C@@H]1C[C@](Br)(C#N)CCO1 ZINC000127717813 344622169 /nfs/dbraw/zinc/62/21/69/344622169.db2.gz CKGHDWMALIRIKR-RQJHMYQMSA-N 0 0 204.067 1.843 10 30 BDEERN CC(C)N(CCC#N)c1ccncc1N ZINC000042528812 187292003 /nfs/dbraw/zinc/29/20/03/187292003.db2.gz GXTQGAFKUDEGHQ-UHFFFAOYSA-N 0 0 204.277 1.792 10 30 BDEERN Cc1sc2ncn(CC=O)c(=O)c2c1C ZINC000050130209 344646314 /nfs/dbraw/zinc/64/63/14/344646314.db2.gz JLUNHJHSXBRQEY-UHFFFAOYSA-N 0 0 222.269 1.274 10 30 BDEERN N#Cc1cnc([C@@H]2CCCOC2)nc1Cl ZINC000307028248 344694286 /nfs/dbraw/zinc/69/42/86/344694286.db2.gz MSGGUDNPIOZYJU-SSDOTTSWSA-N 0 0 223.663 1.896 10 30 BDEERN Cc1c[nH]nc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000259963087 344702266 /nfs/dbraw/zinc/70/22/66/344702266.db2.gz SMQINEDPFVMLME-BDAKNGLRSA-N 0 0 218.260 1.140 10 30 BDEERN CN(Cc1ncnn1C)c1ccc(C#N)cc1F ZINC000075066832 344764850 /nfs/dbraw/zinc/76/48/50/344764850.db2.gz OKSOUCOGGCHGMV-UHFFFAOYSA-N 0 0 245.261 1.462 10 30 BDEERN CCC1CCC(OS(C)(=O)=O)CC1 ZINC000039101145 344849295 /nfs/dbraw/zinc/84/92/95/344849295.db2.gz MYIUNQNFLCMWFP-UHFFFAOYSA-N 0 0 206.307 1.931 10 30 BDEERN C#C[C@@H](C)NC(=O)c1cc(N)c(C)s1 ZINC000166305087 344851897 /nfs/dbraw/zinc/85/18/97/344851897.db2.gz VRNQMUCOILMPKN-ZCFIWIBFSA-N 0 0 208.286 1.390 10 30 BDEERN CC(C)(C#N)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000077208321 534973485 /nfs/dbraw/zinc/97/34/85/534973485.db2.gz CWHMBHKYWAFQMT-NXEZZACHSA-N 0 0 224.304 1.203 10 30 BDEERN C[C@H](S)C(=O)N[C@@H](C)c1ccncc1 ZINC000235559934 344938545 /nfs/dbraw/zinc/93/85/45/344938545.db2.gz RWBRMGYXXJUQJA-YUMQZZPRSA-N 0 0 210.302 1.577 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCOC[C@@H]2C ZINC000301048748 537883227 /nfs/dbraw/zinc/88/32/27/537883227.db2.gz ZGKFXJSJRHJWPJ-DLOVCJGASA-N 0 0 228.288 1.524 10 30 BDEERN C=CC1CCN(C(=O)[C@H]2CC[C@@H](C)O2)CC1 ZINC000153966192 345003232 /nfs/dbraw/zinc/00/32/32/345003232.db2.gz DQFYRQYFIVWOHI-ZYHUDNBSSA-N 0 0 223.316 1.979 10 30 BDEERN CC(C)(C#N)CC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000408272252 345005549 /nfs/dbraw/zinc/00/55/49/345005549.db2.gz ANVFPSNWGGPUDE-MNOVXSKESA-N 0 0 238.331 1.594 10 30 BDEERN N#Cc1c(F)ccnc1OC(F)(F)F ZINC000238573963 345078725 /nfs/dbraw/zinc/07/87/25/345078725.db2.gz OLFBTAKHLHFQHY-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN C#CCCCCNc1nccn(C2CC2)c1=O ZINC000225661906 345172486 /nfs/dbraw/zinc/17/24/86/345172486.db2.gz IUVMGDQXEOTMRM-UHFFFAOYSA-N 0 0 231.299 1.794 10 30 BDEERN CC[C@H](OC)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408329237 345180938 /nfs/dbraw/zinc/18/09/38/345180938.db2.gz IKUXKLIRTYGPKJ-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(Cl)CN1CC[C@@H](c2cnn(C)c2)C1 ZINC000116408269 345149350 /nfs/dbraw/zinc/14/93/50/345149350.db2.gz ZLTWTQGDNFYRMJ-SNVBAGLBSA-N 0 0 225.723 1.962 10 30 BDEERN Cn1cnc([N+](=O)[O-])c1N[C@H]1CCC[C@H]1C#N ZINC000408329830 345192615 /nfs/dbraw/zinc/19/26/15/345192615.db2.gz ORVVZZNPWKTZTH-YUMQZZPRSA-N 0 0 235.247 1.432 10 30 BDEERN Cn1ncc(Cl)c1CN[C@@H]1CCC[C@@H]1C#N ZINC000335622049 345426496 /nfs/dbraw/zinc/42/64/96/345426496.db2.gz FAKAAHKHZGPHQK-PSASIEDQSA-N 0 0 238.722 1.855 10 30 BDEERN N#Cc1cc(F)ccc1N1CCCCN1 ZINC000400671215 345434480 /nfs/dbraw/zinc/43/44/80/345434480.db2.gz SHNIIUNSRNBYGW-UHFFFAOYSA-N 0 0 205.236 1.802 10 30 BDEERN N#C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000136690214 345538187 /nfs/dbraw/zinc/53/81/87/345538187.db2.gz DIWCCDWQQQJZFX-LBPRGKRZSA-N 0 0 247.254 1.492 10 30 BDEERN C#C[C@H](NN)c1scc(C)c1Cl ZINC000235794722 345904998 /nfs/dbraw/zinc/90/49/98/345904998.db2.gz MHOUPGAVZFGVTF-LURJTMIESA-N 0 0 200.694 1.848 10 30 BDEERN Cc1ncc(C(=O)/C=C/N(C)C)n1CC1CC1 ZINC000143694793 345911180 /nfs/dbraw/zinc/91/11/80/345911180.db2.gz BTUHJWYRXYUAQB-VOTSOKGWSA-N 0 0 233.315 1.860 10 30 BDEERN COc1ccc(/C(N)=N/O)c(Cl)c1 ZINC000061856240 345963549 /nfs/dbraw/zinc/96/35/49/345963549.db2.gz DJWZUVZMVGWNOJ-UHFFFAOYSA-N 0 0 200.625 1.443 10 30 BDEERN C[C@H]1CCCCN1C(=O)ON1C(=O)CCC1=O ZINC000145556071 345938820 /nfs/dbraw/zinc/93/88/20/345938820.db2.gz MAGCZBJARIKKBX-QMMMGPOBSA-N 0 0 240.259 1.061 10 30 BDEERN CCOC(=O)c1ccc(/C=N/O)c2cccn21 ZINC000145984673 345947816 /nfs/dbraw/zinc/94/78/16/345947816.db2.gz ZHMDEMXWTMKHRB-MDWZMJQESA-N 0 0 232.239 1.924 10 30 BDEERN CC[C@@H]1CC[C@H](C)N1S(=O)(=O)CC#N ZINC000136161290 345948218 /nfs/dbraw/zinc/94/82/18/345948218.db2.gz BYARQQZNNCEOQH-DTWKUNHWSA-N 0 0 216.306 1.103 10 30 BDEERN C#Cc1cnc(N)c(Cc2ccccc2)n1 ZINC000098179536 187363363 /nfs/dbraw/zinc/36/33/63/187363363.db2.gz TUIODYDYMUDNND-UHFFFAOYSA-N 0 0 209.252 1.631 10 30 BDEERN C=CCC1(C=O)CN(C(=O)OC(C)(C)C)C1 ZINC000669372162 537948177 /nfs/dbraw/zinc/94/81/77/537948177.db2.gz KAJHUWYDFCRASP-UHFFFAOYSA-N 0 0 225.288 1.999 10 30 BDEERN CCOc1nn2ccc(C)cc2c1C#N ZINC000034140030 346209210 /nfs/dbraw/zinc/20/92/10/346209210.db2.gz PWBYHQRMXASZSM-UHFFFAOYSA-N 0 0 201.229 1.913 10 30 BDEERN C#CCCOc1nc(Cl)ncc1F ZINC000236281734 346220634 /nfs/dbraw/zinc/22/06/34/346220634.db2.gz ZWXKXDVKWCFTGK-UHFFFAOYSA-N 0 0 200.600 1.671 10 30 BDEERN CC[C@H](C)C[C@@]1(C#N)CCS(=O)(=O)C1 ZINC000167435769 346246678 /nfs/dbraw/zinc/24/66/78/346246678.db2.gz TYXFPQAYGPHFGE-VHSXEESVSA-N 0 0 215.318 1.751 10 30 BDEERN CC(C)N(C1CCC1)S(=O)(=O)CCC#N ZINC000408459440 535033957 /nfs/dbraw/zinc/03/39/57/535033957.db2.gz INEBTDDKTLGCEO-UHFFFAOYSA-N 0 0 230.333 1.493 10 30 BDEERN CNS(=O)(=O)[C@@H](C)c1ccc(C#N)cc1 ZINC000669376139 537959938 /nfs/dbraw/zinc/95/99/38/537959938.db2.gz GXNMPVWNOGXPEA-QMMMGPOBSA-N 0 0 224.285 1.168 10 30 BDEERN CNC(=O)c1ccc(Cl)c(C#N)c1F ZINC000669378308 537968784 /nfs/dbraw/zinc/96/87/84/537968784.db2.gz DRXGFBXXONUUCL-UHFFFAOYSA-N 0 0 212.611 1.710 10 30 BDEERN N#Cc1cnc(CN2CCC[C@H](C3CC3)C2)nc1 ZINC000333618975 187366289 /nfs/dbraw/zinc/36/62/89/187366289.db2.gz ZDWIWJGFRWGIMF-ZDUSSCGKSA-N 0 0 242.326 1.970 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC[C@H](O)C(F)(F)F ZINC000300354408 346340688 /nfs/dbraw/zinc/34/06/88/346340688.db2.gz GPNFUQTXMSRXEL-CIUDSAMLSA-N 0 0 236.237 1.582 10 30 BDEERN N#Cc1nccnc1N[C@@H]1CCC[C@H]1C#N ZINC000381607342 346420661 /nfs/dbraw/zinc/42/06/61/346420661.db2.gz QUDNJUAPFSEPOU-DTWKUNHWSA-N 0 0 213.244 1.452 10 30 BDEERN CC#CCC[C@@H](O)[C@H]1CSCCO1 ZINC000161025673 346472426 /nfs/dbraw/zinc/47/24/26/346472426.db2.gz QJAUDYJXFSNHFX-NXEZZACHSA-N 0 0 200.303 1.283 10 30 BDEERN C[C@H](CS)Cn1cc(Cl)cnc1=O ZINC000168225804 346730705 /nfs/dbraw/zinc/73/07/05/346730705.db2.gz NRIRPBCNUKONDW-LURJTMIESA-N 0 0 218.709 1.463 10 30 BDEERN C=CCn1ncc(NC)c(Br)c1=O ZINC000167796130 347167818 /nfs/dbraw/zinc/16/78/18/347167818.db2.gz XZSIHGBRUYGZMM-UHFFFAOYSA-N 0 0 244.092 1.234 10 30 BDEERN C#CCNC(=O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109080375 136745305 /nfs/dbraw/zinc/74/53/05/136745305.db2.gz YJTITYIIBIROIA-NXEZZACHSA-N 0 0 235.233 1.818 10 30 BDEERN Cc1cccc2nc(N(N)CCC#N)oc21 ZINC000029414575 179229626 /nfs/dbraw/zinc/22/96/26/179229626.db2.gz MVAGUQWZJPETQA-UHFFFAOYSA-N 0 0 216.244 1.730 10 30 BDEERN Cc1ccccc1C(=O)N(C)C[C@H](C)/C(N)=N/O ZINC000042459021 179245368 /nfs/dbraw/zinc/24/53/68/179245368.db2.gz HPRQTTNGGLVFGU-JTQLQIEISA-N 0 0 249.314 1.450 10 30 BDEERN COC(=O)c1csc(C2(C#N)CC2)n1 ZINC000149758581 347509863 /nfs/dbraw/zinc/50/98/63/347509863.db2.gz SFAIJZXFAIMIHD-UHFFFAOYSA-N 0 0 208.242 1.485 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1nccs1 ZINC000082493714 347664320 /nfs/dbraw/zinc/66/43/20/347664320.db2.gz BZNGBAREPLEAHK-BDAKNGLRSA-N 0 0 207.302 1.925 10 30 BDEERN C[C@H](O)C#C[Si](C)(C)c1ccccc1 ZINC000195964018 347731476 /nfs/dbraw/zinc/73/14/76/347731476.db2.gz IULWJCZFPCWKSN-NSHDSACASA-N 0 0 204.345 1.525 10 30 BDEERN Cc1ccccc1N1C[C@H](C#N)CC1=O ZINC000011894125 179295725 /nfs/dbraw/zinc/29/57/25/179295725.db2.gz MVYBEYMRNXTBPP-JTQLQIEISA-N 0 0 200.241 1.872 10 30 BDEERN Cc1cc(=O)[nH]c(SC[C@H](C)C#N)n1 ZINC000036986692 347997550 /nfs/dbraw/zinc/99/75/50/347997550.db2.gz XMLQJFPYZPWVHD-ZCFIWIBFSA-N 0 0 209.274 1.330 10 30 BDEERN CC(C)(C)n1nnc(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000593992277 347980765 /nfs/dbraw/zinc/98/07/65/347980765.db2.gz BAHWAOYUEJYYMT-ZJUUUORDSA-N 0 0 248.334 1.210 10 30 BDEERN CCN1CC[C@H](N[C@@H]2CCCC[C@H]2C#N)C1=O ZINC000595689228 348314930 /nfs/dbraw/zinc/31/49/30/348314930.db2.gz KNRHWQNNJAKBGL-TUAOUCFPSA-N 0 0 235.331 1.279 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCc1ncccn1 ZINC000595689001 348315080 /nfs/dbraw/zinc/31/50/80/348315080.db2.gz JXRSHPQSVBOCLM-GHMZBOCLSA-N 0 0 216.288 1.649 10 30 BDEERN N#Cc1ccc(NC2CC(CO)C2)cc1[N+](=O)[O-] ZINC000596556860 348579135 /nfs/dbraw/zinc/57/91/35/348579135.db2.gz WOWDHIQENRPUAD-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc(CO)cc1 ZINC000597341844 348720924 /nfs/dbraw/zinc/72/09/24/348720924.db2.gz ZKZJTMKCMLPDAD-QWHCGFSZSA-N 0 0 244.294 1.601 10 30 BDEERN C=C(C(=O)OC)[C@H](OC(C)=O)C(C)C ZINC000038584959 348705672 /nfs/dbraw/zinc/70/56/72/348705672.db2.gz OVDOEWDNRKDHQH-SECBINFHSA-N 0 0 200.234 1.303 10 30 BDEERN C[C@H](C#N)n1c2ccc(N)cc2oc1=O ZINC000725249181 538019303 /nfs/dbraw/zinc/01/93/03/538019303.db2.gz WAIRSNMYCBKMRR-ZCFIWIBFSA-N 0 0 203.201 1.261 10 30 BDEERN N#Cc1ccc(N[C@H]2CCOC[C@H]2O)c(F)c1 ZINC000599176073 349104175 /nfs/dbraw/zinc/10/41/75/349104175.db2.gz IYVFOIFVIOQFDN-NWDGAFQWSA-N 0 0 236.246 1.259 10 30 BDEERN NC(=S)NN=Cc1cc(Cl)ccc1O ZINC000254753141 349302911 /nfs/dbraw/zinc/30/29/11/349302911.db2.gz RZCVFQXLRNTPQD-UHFFFAOYSA-N 0 0 229.692 1.213 10 30 BDEERN C[C@H]1c2ccccc2O[C@@H]1C(=O)NC1(C#N)CC1 ZINC000160947649 349342387 /nfs/dbraw/zinc/34/23/87/349342387.db2.gz DXNQSIQUSRELLR-CABZTGNLSA-N 0 0 242.278 1.723 10 30 BDEERN Cc1nc(N2CCOCC2)sc1C#N ZINC000082422249 180002467 /nfs/dbraw/zinc/00/24/67/180002467.db2.gz WUQFBBWOFZPPSF-UHFFFAOYSA-N 0 0 209.274 1.160 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CCCC1 ZINC000604439426 350133997 /nfs/dbraw/zinc/13/39/97/350133997.db2.gz LURUPFGEORQZLL-GHMZBOCLSA-N 0 0 236.315 1.490 10 30 BDEERN Cc1nc2nc(C)c(C#N)c(N)c2s1 ZINC000075585828 180113856 /nfs/dbraw/zinc/11/38/56/180113856.db2.gz GNMSUPKKMMGVGG-UHFFFAOYSA-N 0 0 204.258 1.762 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]1(CC)COC ZINC000212099917 538066970 /nfs/dbraw/zinc/06/69/70/538066970.db2.gz KJCMYIKKVNOQFH-NWDGAFQWSA-N 0 0 230.304 1.914 10 30 BDEERN CCc1c(C)[nH]c2c(c1=O)[C@@H](C)C(=O)N2 ZINC000100102849 191062112 /nfs/dbraw/zinc/06/21/12/191062112.db2.gz PXGJCZPPRPYKFY-XRGYYRRGSA-N 0 0 206.245 1.874 10 30 BDEERN Cc1nccn1-c1ccc(/C(N)=N/O)cc1 ZINC000019865945 180229141 /nfs/dbraw/zinc/22/91/41/180229141.db2.gz RGZIHUAZESUICK-UHFFFAOYSA-N 0 0 216.244 1.275 10 30 BDEERN N#Cc1c(N)nc2n1C[C@H](C1CCC1)OC2 ZINC000725258869 538077867 /nfs/dbraw/zinc/07/78/67/538077867.db2.gz BDNFDHUIJUQXPT-SECBINFHSA-N 0 0 218.260 1.036 10 30 BDEERN Cc1nccn1Cc1ccc(F)cc1C#CCO ZINC000049619079 180268947 /nfs/dbraw/zinc/26/89/47/180268947.db2.gz CJGGSBDMMLSCPC-UHFFFAOYSA-N 0 0 244.269 1.723 10 30 BDEERN Cc1ncn(CCC[C@@](C)(N)C#N)c1C ZINC000051928056 180286826 /nfs/dbraw/zinc/28/68/26/180286826.db2.gz DCHDGEUWQMZKRG-LLVKDONJSA-N 0 0 206.293 1.521 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NC1CC1 ZINC000035611625 180346998 /nfs/dbraw/zinc/34/69/98/180346998.db2.gz RWZMXARXTWWAOO-SNVBAGLBSA-N 0 0 204.277 1.354 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C)NC[C@H](C)C#N ZINC000054181887 180349467 /nfs/dbraw/zinc/34/94/67/180349467.db2.gz CEZBPXHYAXMTSD-BDAKNGLRSA-N 0 0 220.320 1.847 10 30 BDEERN C#C[C@@H]1CC12CN(C(=O)OC(C)(C)C)C2 ZINC000409432958 350477439 /nfs/dbraw/zinc/47/74/39/350477439.db2.gz QSPAKAROSUPJKY-SECBINFHSA-N 0 0 207.273 1.877 10 30 BDEERN CCCS(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000061889494 350532533 /nfs/dbraw/zinc/53/25/33/350532533.db2.gz UOUWAXUDVMKCBN-IUCAKERBSA-N 0 0 216.306 1.008 10 30 BDEERN CC(=O)N1CCCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616598249 350659134 /nfs/dbraw/zinc/65/91/34/350659134.db2.gz VMVFSBSJFPMUMD-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CC(C)C1)[C@@H]1CCCO1 ZINC000122323357 362975461 /nfs/dbraw/zinc/97/54/61/362975461.db2.gz RJAAXNVLOUUYAS-ZUXSNHBTSA-N 0 0 236.315 1.610 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])CC[C@H](C)C[C@@H]1C ZINC000222260748 350777908 /nfs/dbraw/zinc/77/79/08/350777908.db2.gz QJGIASIELRGPFZ-JBLDHEPKSA-N 0 0 209.289 1.489 10 30 BDEERN CCN1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616602440 350791726 /nfs/dbraw/zinc/79/17/26/350791726.db2.gz RQLXXXPJOXLJJY-CYBMUJFWSA-N 0 0 216.284 1.951 10 30 BDEERN CCN(C)C(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000218068867 350842738 /nfs/dbraw/zinc/84/27/38/350842738.db2.gz WCMWGUFPJTUJGO-GHMZBOCLSA-N 0 0 223.320 1.137 10 30 BDEERN N#CCN(CC#N)c1nc(Cl)c(C#N)s1 ZINC000306733981 350903724 /nfs/dbraw/zinc/90/37/24/350903724.db2.gz UDQBLCNFCYOQGI-UHFFFAOYSA-N 0 0 237.675 1.522 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000281719002 180528562 /nfs/dbraw/zinc/52/85/62/180528562.db2.gz IEFNDXKNLLXBGH-RKDXNWHRSA-N 0 0 248.282 1.709 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCc1cocn1 ZINC000397723732 350965774 /nfs/dbraw/zinc/96/57/74/350965774.db2.gz LOMKFLNVQQEACO-ONGXEEELSA-N 0 0 205.261 1.847 10 30 BDEERN CC(C)[C@H](C=NN)NC(=O)OC(C)(C)C ZINC000256274652 351037269 /nfs/dbraw/zinc/03/72/69/351037269.db2.gz FXIJSMBSHPZXTJ-QMMMGPOBSA-N 0 0 215.297 1.480 10 30 BDEERN CCN1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616641229 351147763 /nfs/dbraw/zinc/14/77/63/351147763.db2.gz GBOQPLXXXPKBAM-ZDUSSCGKSA-N 0 0 216.284 1.951 10 30 BDEERN CN1CCOCC[C@H]1c1ccccc1C#N ZINC000616656959 351197624 /nfs/dbraw/zinc/19/76/24/351197624.db2.gz KTCNUDVSPRFTRG-ZDUSSCGKSA-N 0 0 216.284 1.951 10 30 BDEERN C[C@@H]1CCC[C@H]1CNC(=O)C#CBr ZINC000306904542 351320352 /nfs/dbraw/zinc/32/03/52/351320352.db2.gz KANJESPHKOAKAC-BDAKNGLRSA-N 0 0 244.132 1.895 10 30 BDEERN N#Cc1cccnc1Sc1nccc(=O)[nH]1 ZINC000034937239 351351147 /nfs/dbraw/zinc/35/11/47/351351147.db2.gz ZOEBKNAVCGACCY-UHFFFAOYSA-N 0 0 230.252 1.188 10 30 BDEERN CC(C)(C)[C@H](C#N)NC(=O)C#CBr ZINC000306932018 351356636 /nfs/dbraw/zinc/35/66/36/351356636.db2.gz CHAQLPQISYVLSL-ZETCQYMHSA-N 0 0 243.104 1.397 10 30 BDEERN CCOC(=O)c1cc(C#N)ncc1Cl ZINC000307040975 351443476 /nfs/dbraw/zinc/44/34/76/351443476.db2.gz NBIKXGQKIQHNPY-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN Cc1cc(C#N)nc(N2CCC[C@@H]2CCCO)n1 ZINC000231900589 351445977 /nfs/dbraw/zinc/44/59/77/351445977.db2.gz NAWNIGJIEYLKNG-GFCCVEGCSA-N 0 0 246.314 1.398 10 30 BDEERN O=CCCN1CCC=C(Br)C1 ZINC000404445301 351459375 /nfs/dbraw/zinc/45/93/75/351459375.db2.gz ZYRYSVCIQMDNKH-UHFFFAOYSA-N 0 0 218.094 1.560 10 30 BDEERN O=C(C#CBr)NC[C@H]1CCC=CO1 ZINC000307002441 351413705 /nfs/dbraw/zinc/41/37/05/351413705.db2.gz FSBGAQKLEVBMGY-MRVPVSSYSA-N 0 0 244.088 1.151 10 30 BDEERN C#C[C@@H]([NH3+])c1ccncc1Br ZINC000307152701 351505716 /nfs/dbraw/zinc/50/57/16/351505716.db2.gz AGIDWKCYXCKJHU-MRVPVSSYSA-N 0 0 211.062 1.477 10 30 BDEERN SCCN1CCC=C(Br)C1 ZINC000404477163 351473694 /nfs/dbraw/zinc/47/36/94/351473694.db2.gz PIGBMIAACJWSJQ-UHFFFAOYSA-N 0 0 222.151 1.901 10 30 BDEERN C[C@@H]1CC[C@H](CNC(=O)C#CBr)O1 ZINC000307164979 351528701 /nfs/dbraw/zinc/52/87/01/351528701.db2.gz KLIKMZMHVVODMJ-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN N#CC1(CO)CC(Cc2cccnc2)C1 ZINC000606302193 351556756 /nfs/dbraw/zinc/55/67/56/351556756.db2.gz HLFVXRRYQTVAAL-UHFFFAOYSA-N 0 0 202.257 1.536 10 30 BDEERN C[C@@H]1C[C@@H](CNc2ncncc2C#N)C[C@H](C)O1 ZINC000577844271 366079909 /nfs/dbraw/zinc/07/99/09/366079909.db2.gz JRFYWKQNXUSMIF-JGPRNRPPSA-N 0 0 246.314 1.386 10 30 BDEERN N/C(=N/O)Nc1c(F)cccc1Br ZINC000232140232 351914894 /nfs/dbraw/zinc/91/48/94/351914894.db2.gz JRTYCNQDLSAZCT-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN NN=C(N)Nc1c(F)cccc1Br ZINC000232145676 351916709 /nfs/dbraw/zinc/91/67/09/351916709.db2.gz HMHDDOUMNLUTPM-UHFFFAOYSA-N 0 0 247.071 1.189 10 30 BDEERN C=CC(C)(C)CCNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000638455767 352266141 /nfs/dbraw/zinc/26/61/41/352266141.db2.gz ZIGWHZOCCVFXDD-VIFPVBQESA-N 0 0 246.301 1.702 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(OC)c1Cl ZINC000222948315 352363557 /nfs/dbraw/zinc/36/35/57/352363557.db2.gz QEQWDGVJDYRTFU-UHFFFAOYSA-N 0 0 239.658 1.936 10 30 BDEERN Cn1ccnc1Sc1cc(/C(N)=N/O)ccn1 ZINC000019847723 180753936 /nfs/dbraw/zinc/75/39/36/180753936.db2.gz VXBQSAMSMLBSGA-UHFFFAOYSA-N 0 0 249.299 1.061 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)C#CBr)[C@@H]1C ZINC000307464753 352614550 /nfs/dbraw/zinc/61/45/50/352614550.db2.gz HIMGOFBGEYEYEC-IWSPIJDZSA-N 0 0 244.132 1.893 10 30 BDEERN C[C@@H](C#N)OC(=O)C1(Br)CCC1 ZINC000307400936 352578228 /nfs/dbraw/zinc/57/82/28/352578228.db2.gz ANNKQPPXUSRXBF-LURJTMIESA-N 0 0 232.077 1.759 10 30 BDEERN C#CCNc1cccnc1Br ZINC000232459086 352679181 /nfs/dbraw/zinc/67/91/81/352679181.db2.gz RGFHXBBQVHDTEK-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN C=CC(=O)[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000232507639 352933238 /nfs/dbraw/zinc/93/32/38/352933238.db2.gz SKFYQQLDXSMXBD-SECBINFHSA-N 0 0 241.287 1.377 10 30 BDEERN CCc1cc(NC(=O)C#CBr)n[nH]1 ZINC000307690265 352933557 /nfs/dbraw/zinc/93/35/57/352933557.db2.gz MFOPYTIEEYYOTO-UHFFFAOYSA-N 0 0 242.076 1.266 10 30 BDEERN O=C(Cc1ccncc1)C1=COCCC1 ZINC000160011606 352978402 /nfs/dbraw/zinc/97/84/02/352978402.db2.gz IRJWWNOBHOFHLG-UHFFFAOYSA-N 0 0 203.241 1.888 10 30 BDEERN CC(C)(C#N)C(=O)N1CCC[C@H]1CCCO ZINC000052763710 187954748 /nfs/dbraw/zinc/95/47/48/187954748.db2.gz DYZQUMBWBZHULG-JTQLQIEISA-N 0 0 224.304 1.300 10 30 BDEERN CC(C)(O)c1cnc(C#N)c(Br)c1 ZINC000072204018 187960816 /nfs/dbraw/zinc/96/08/16/187960816.db2.gz JGLJHHKTAFOHCY-UHFFFAOYSA-N 0 0 241.088 1.943 10 30 BDEERN CCc1ccc(OC[C@@H](C#N)NC)cc1 ZINC000019666197 188003447 /nfs/dbraw/zinc/00/34/47/188003447.db2.gz NQSAYKFNBHXNHZ-LLVKDONJSA-N 0 0 204.273 1.739 10 30 BDEERN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)CC[C@@H]12 ZINC000004098230 187992930 /nfs/dbraw/zinc/99/29/30/187992930.db2.gz XFVLNEYIZGZDHP-PEDHHIEDSA-N 0 0 246.306 1.987 10 30 biogenic,in-vitro BDEERN SCCc1nnc([C@H]2CCCCN2)o1 ZINC000083347550 188008369 /nfs/dbraw/zinc/00/83/69/188008369.db2.gz QVHWUKRIXVZJMQ-SSDOTTSWSA-N 0 0 213.306 1.357 10 30 BDEERN Cc1nc(C#Cc2cccc(C#N)c2)c[nH]1 ZINC000039105559 188009380 /nfs/dbraw/zinc/00/93/80/188009380.db2.gz TYEDOEOSOPVADS-UHFFFAOYSA-N 0 0 207.236 1.990 10 30 BDEERN N#Cc1ncn(-c2ccc(N)cc2Cl)n1 ZINC000061841562 188013716 /nfs/dbraw/zinc/01/37/16/188013716.db2.gz WLCGCSUSCBNIFB-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN CC[C@@H](S)C(=O)N1CCSC[C@H]1C ZINC000307754614 353129959 /nfs/dbraw/zinc/12/99/59/353129959.db2.gz ZUYQSJDLAMZDQD-HTQZYQBOSA-N 0 0 219.375 1.659 10 30 BDEERN CC[C@@H](S)C(=O)N1CCSC[C@@H]1C ZINC000307754615 353130156 /nfs/dbraw/zinc/13/01/56/353130156.db2.gz ZUYQSJDLAMZDQD-JGVFFNPUSA-N 0 0 219.375 1.659 10 30 BDEERN C=CCCC(=O)N1C[C@@H](CCC=C)C1=O ZINC000040380323 188043178 /nfs/dbraw/zinc/04/31/78/188043178.db2.gz GINOGVHXZZDXCD-SNVBAGLBSA-N 0 0 207.273 1.904 10 30 in-vivo BDEERN N#Cc1ccnc(Sc2ncccn2)c1 ZINC000019870121 188004685 /nfs/dbraw/zinc/00/46/85/188004685.db2.gz LHJMWZJGPPHQIK-UHFFFAOYSA-N 0 0 214.253 1.894 10 30 BDEERN N#CCCN(C[C@H]1CO1)c1ccccc1 ZINC000019833411 188004799 /nfs/dbraw/zinc/00/47/99/188004799.db2.gz OCPYGIWMMIRKHV-LBPRGKRZSA-N 0 0 202.257 1.805 10 30 BDEERN N#CCCN[C@@H]1COc2cc(O)ccc21 ZINC000020199891 188005323 /nfs/dbraw/zinc/00/53/23/188005323.db2.gz ZJSBYGFHYKQELR-SNVBAGLBSA-N 0 0 204.229 1.329 10 30 BDEERN C#CCS(=O)(=O)c1cc(C)ccc1[O-] ZINC000075491976 188048377 /nfs/dbraw/zinc/04/83/77/188048377.db2.gz FQNKYQWUWWHARR-UHFFFAOYSA-N 0 0 210.254 1.108 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CCCOCC1 ZINC000232777201 353394719 /nfs/dbraw/zinc/39/47/19/353394719.db2.gz TXQRDVKDPCFLIL-VIFPVBQESA-N 0 0 217.334 1.190 10 30 BDEERN COC(=O)[C@H](NCC1(C#N)CC1)c1ccccc1 ZINC000343321432 353682652 /nfs/dbraw/zinc/68/26/52/353682652.db2.gz FXOSSCWGBONTNI-GFCCVEGCSA-N 0 0 244.294 1.794 10 30 BDEERN N#CCC(=O)Nc1c(F)cccc1[N+](=O)[O-] ZINC000083352328 181034071 /nfs/dbraw/zinc/03/40/71/181034071.db2.gz JYOHXGRUSIHDML-UHFFFAOYSA-N 0 0 223.163 1.586 10 30 BDEERN N#CCCC[NH+]1CCC(OCCC(=O)[O-])CC1 ZINC000104379638 181036120 /nfs/dbraw/zinc/03/61/20/181036120.db2.gz XNWSISHMNMAORC-UHFFFAOYSA-N 0 0 240.303 1.246 10 30 BDEERN N#CCN(CC#N)c1ccc(F)cc1N ZINC000019868703 181040806 /nfs/dbraw/zinc/04/08/06/181040806.db2.gz ZDVKGSXXLIKZKM-UHFFFAOYSA-N 0 0 204.208 1.261 10 30 BDEERN N#CCOc1cccc(C[NH2+]CCCC(=O)[O-])c1 ZINC000037417698 181043702 /nfs/dbraw/zinc/04/37/02/181043702.db2.gz RNTMOHRPMBBKSD-UHFFFAOYSA-N 0 0 248.282 1.543 10 30 BDEERN N#CCOc1ccccc1-n1cnnc1 ZINC000051332711 181044062 /nfs/dbraw/zinc/04/40/62/181044062.db2.gz GQPUFJVTDCGEMT-UHFFFAOYSA-N 0 0 200.201 1.170 10 30 BDEERN N#CC[C@H](c1ccccc1)N1CCC[C@@H]1C(N)=O ZINC000055020045 181046244 /nfs/dbraw/zinc/04/62/44/181046244.db2.gz YWUGACPOOSENEE-CHWSQXEVSA-N 0 0 243.310 1.591 10 30 BDEERN N#CC[C@@H]1NCCc2ccc([N+](=O)[O-])cc21 ZINC000075824034 181046418 /nfs/dbraw/zinc/04/64/18/181046418.db2.gz QBJZJBFIQIPNGU-NSHDSACASA-N 0 0 217.228 1.695 10 30 BDEERN N#CCN(CC#N)c1ccc(C=O)cc1[N+](=O)[O-] ZINC000034957008 181040444 /nfs/dbraw/zinc/04/04/44/181040444.db2.gz RRUXULGZDWILRW-UHFFFAOYSA-N 0 0 244.210 1.261 10 30 BDEERN N#CCc1ncnc2c1cnn2-c1ccccc1 ZINC000063046432 181049483 /nfs/dbraw/zinc/04/94/83/181049483.db2.gz GJSXXIWKJIZAQD-UHFFFAOYSA-N 0 0 235.250 1.882 10 30 BDEERN C[C@H](S)C(=O)Nc1cncc(F)c1 ZINC000301008969 363290314 /nfs/dbraw/zinc/29/03/14/363290314.db2.gz ZUIHYSWWCYASPQ-YFKPBYRVSA-N 0 0 200.238 1.478 10 30 BDEERN N#CCc1noc(CSc2ccncc2)n1 ZINC000073641424 181050978 /nfs/dbraw/zinc/05/09/78/181050978.db2.gz SMFCPSNBZGIIRI-UHFFFAOYSA-N 0 0 232.268 1.823 10 30 BDEERN N#C[C@@H](NCCO)c1ccc(C(F)(F)F)cc1 ZINC000053707818 181057527 /nfs/dbraw/zinc/05/75/27/181057527.db2.gz IXWPROOQVOWMNZ-SNVBAGLBSA-N 0 0 244.216 1.852 10 30 BDEERN N#C[C@@H](NCCO)c1cccc2ccccc21 ZINC000053707851 181057554 /nfs/dbraw/zinc/05/75/54/181057554.db2.gz WCBBOGUEOYRRGV-CQSZACIVSA-N 0 0 226.279 1.986 10 30 BDEERN N#C[C@@H](NC(=O)NC1CC1)C1CCCCC1 ZINC000054457184 181056344 /nfs/dbraw/zinc/05/63/44/181056344.db2.gz HVZHFNZRUFMJSC-LLVKDONJSA-N 0 0 221.304 1.920 10 30 BDEERN N#CCc1cc2cn[nH]c2c([N+](=O)[O-])c1 ZINC000089197211 181047914 /nfs/dbraw/zinc/04/79/14/181047914.db2.gz ATIAEWZKORTPFL-UHFFFAOYSA-N 0 0 202.173 1.537 10 30 BDEERN N#C[C@H](N)Cn1ccnc1-c1ccccc1 ZINC000045322422 181064902 /nfs/dbraw/zinc/06/49/02/181064902.db2.gz COQHTHZJAXAUPU-NSHDSACASA-N 0 0 212.256 1.401 10 30 BDEERN N#C[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000033434166 181067756 /nfs/dbraw/zinc/06/77/56/181067756.db2.gz DHWGLHYYIVEIHP-MRVPVSSYSA-N 0 0 231.211 1.471 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1ccccc1F ZINC000057498970 181068480 /nfs/dbraw/zinc/06/84/80/181068480.db2.gz SVOISUWPXCYOMQ-SECBINFHSA-N 0 0 218.231 1.954 10 30 BDEERN N#C[C@H]1CCCN1C(=O)COc1ccccc1 ZINC000057518462 181068611 /nfs/dbraw/zinc/06/86/11/181068611.db2.gz GRNWMPHZYRNTFS-LLVKDONJSA-N 0 0 230.267 1.580 10 30 BDEERN N#C[C@H]1CCC[C@H]1N(CC(N)=O)C1CCCC1 ZINC000042428836 181068818 /nfs/dbraw/zinc/06/88/18/181068818.db2.gz MGHPZANEQNKLCV-ZYHUDNBSSA-N 0 0 235.331 1.409 10 30 BDEERN N#C[C@H]1CCC[C@@H]1N1C(=O)c2cccnc2C1=O ZINC000061890031 181069099 /nfs/dbraw/zinc/06/90/99/181069099.db2.gz WJCVLEWEHKEBNI-SCZZXKLOSA-N 0 0 241.250 1.370 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1ccc(C(N)=O)cc1 ZINC000061892470 181070043 /nfs/dbraw/zinc/07/00/43/181070043.db2.gz IKZTZIVQCQZODR-CHWSQXEVSA-N 0 0 243.310 1.567 10 30 BDEERN N#Cc1c(N)cc(N)nc1Nc1ccccc1 ZINC000039408457 181077689 /nfs/dbraw/zinc/07/76/89/181077689.db2.gz PFPUAFIFTNHJHO-UHFFFAOYSA-N 0 0 225.255 1.861 10 30 BDEERN N#Cc1cc(N)ccc1NC[C@H]1CCOC1 ZINC000061146636 181088956 /nfs/dbraw/zinc/08/89/56/181088956.db2.gz BZKRHCNJCOJMDU-SECBINFHSA-N 0 0 217.272 1.589 10 30 BDEERN N#Cc1cc(N)cnc1NC1CCCC1 ZINC000037758852 181089105 /nfs/dbraw/zinc/08/91/05/181089105.db2.gz HGILPVJBEQGIEV-UHFFFAOYSA-N 0 0 202.261 1.890 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)[C@@H]1CCCO1 ZINC000036737825 181089256 /nfs/dbraw/zinc/08/92/56/181089256.db2.gz NMQWVJGDALKFMH-NSHDSACASA-N 0 0 231.255 1.258 10 30 BDEERN N#Cc1cc(N)ccc1OC[C@H]1CCOC1 ZINC000048669608 181089285 /nfs/dbraw/zinc/08/92/85/181089285.db2.gz CHNDVXGXJRZUQV-VIFPVBQESA-N 0 0 218.256 1.556 10 30 BDEERN N#Cc1cc(N)ccc1Oc1cnccn1 ZINC000042410864 181089344 /nfs/dbraw/zinc/08/93/44/181089344.db2.gz KSPFOTMCVRURHZ-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1cc(N2CCCC2=O)ccc1F ZINC000051638211 181090434 /nfs/dbraw/zinc/09/04/34/181090434.db2.gz SOHXXPTVYSJVET-UHFFFAOYSA-N 0 0 204.204 1.824 10 30 BDEERN N#Cc1cc(N)cnc1Oc1ccccc1CO ZINC000104340460 181090479 /nfs/dbraw/zinc/09/04/79/181090479.db2.gz UZTQWXLUMNYUKJ-UHFFFAOYSA-N 0 0 241.250 1.820 10 30 BDEERN N#Cc1ccc(C[C@H]2COCC[C@H]2O)cc1 ZINC000095078320 181111003 /nfs/dbraw/zinc/11/10/03/181111003.db2.gz SIJIXMUNJDMZPI-QWHCGFSZSA-N 0 0 217.268 1.498 10 30 BDEERN Cc1c[nH]c(NC(=O)[C@@H](C)N2CCOCC2)n1 ZINC000330341323 134005188 /nfs/dbraw/zinc/00/51/88/134005188.db2.gz ZCOANIFHKVTNJT-SECBINFHSA-N 0 0 238.291 1.027 10 30 BDEERN N#Cc1ccc(NCC(N)=O)c(Cl)c1 ZINC000062790707 181120140 /nfs/dbraw/zinc/12/01/40/181120140.db2.gz MZIBLQBRIMLEMO-UHFFFAOYSA-N 0 0 209.636 1.109 10 30 BDEERN N#Cc1ccc(Cl)cc1N[C@@H]1CCCNC1=O ZINC000062785561 181111914 /nfs/dbraw/zinc/11/19/14/181111914.db2.gz HDYBLSBNROUQBR-SNVBAGLBSA-N 0 0 249.701 1.902 10 30 BDEERN N#Cc1ccc(NC(=S)NN)cc1Cl ZINC000037393495 181119149 /nfs/dbraw/zinc/11/91/49/181119149.db2.gz NPPJXJDXDDQEOG-UHFFFAOYSA-N 0 0 226.692 1.372 10 30 BDEERN N#Cc1ccc(NCc2nc[nH]n2)c(Cl)c1 ZINC000062790977 181124417 /nfs/dbraw/zinc/12/44/17/181124417.db2.gz OBNHVICYYCTARW-UHFFFAOYSA-N 0 0 233.662 1.942 10 30 BDEERN N#Cc1ccc(NCc2cn[nH]c2)c(N)c1 ZINC000042358643 181124885 /nfs/dbraw/zinc/12/48/85/181124885.db2.gz GKOQQAYYGXDIDA-UHFFFAOYSA-N 0 0 213.244 1.476 10 30 BDEERN N#Cc1ccc(N[C@H]2COc3ccccc32)nn1 ZINC000301989317 181126260 /nfs/dbraw/zinc/12/62/60/181126260.db2.gz LTJRZXKYEWJSLF-NSHDSACASA-N 0 0 238.250 1.894 10 30 BDEERN N#Cc1ccc(OC[C@H]2CCCO2)nc1 ZINC000019474020 181129003 /nfs/dbraw/zinc/12/90/03/181129003.db2.gz JYHIPSSXWKHHDY-SNVBAGLBSA-N 0 0 204.229 1.511 10 30 BDEERN N#Cc1ccc(OC[C@@H]2CCCO2)c(N)c1 ZINC000035674923 181129015 /nfs/dbraw/zinc/12/90/15/181129015.db2.gz BOQYHJSEMQEFKU-JTQLQIEISA-N 0 0 218.256 1.698 10 30 BDEERN N#Cc1ccc2nc(N)nc(N)c2c1Cl ZINC000034164782 181133306 /nfs/dbraw/zinc/13/33/06/181133306.db2.gz NWZLURIMHYEUSU-UHFFFAOYSA-N 0 0 219.635 1.319 10 30 BDEERN N#Cc1ccc2[nH]cc(CCCO)c2c1 ZINC000138673101 181131359 /nfs/dbraw/zinc/13/13/59/181131359.db2.gz BNJIQKRKVNMILJ-UHFFFAOYSA-N 0 0 200.241 1.964 10 30 BDEERN N#Cc1cccc(NCCN2CCOCC2)c1 ZINC000020051535 181141558 /nfs/dbraw/zinc/14/15/58/181141558.db2.gz MWCNSACEWHKGRT-UHFFFAOYSA-N 0 0 231.299 1.302 10 30 BDEERN N#Cc1ccccc1N1CCC[C@@H]1C(N)=O ZINC000020295066 181147472 /nfs/dbraw/zinc/14/74/72/181147472.db2.gz YWXPLGBLPUDGOI-LLVKDONJSA-N 0 0 215.256 1.012 10 30 BDEERN N#Cc1ccccc1NC(=O)CCCO ZINC000034978165 181148359 /nfs/dbraw/zinc/14/83/59/181148359.db2.gz GTWLVXBIOJTMOD-UHFFFAOYSA-N 0 0 204.229 1.269 10 30 BDEERN N#Cc1cccnc1NCC1(O)CCSCC1 ZINC000301383512 181151565 /nfs/dbraw/zinc/15/15/65/181151565.db2.gz UGNGNZKMXWYQIP-UHFFFAOYSA-N 0 0 249.339 1.623 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCO[C@H](C3CC3)C2)n1 ZINC000295086191 181156998 /nfs/dbraw/zinc/15/69/98/181156998.db2.gz RREUSSWYDPFISV-JQWIXIFHSA-N 0 0 244.298 1.718 10 30 BDEERN CCN(CCC#N)c1ncnc(Cl)c1N ZINC000062363753 169816139 /nfs/dbraw/zinc/81/61/39/169816139.db2.gz QYEPPDAGWOOGIL-UHFFFAOYSA-N 0 0 225.683 1.452 10 30 BDEERN N#Cc1ccsc1NC(=O)c1cc(N)c[nH]1 ZINC000040310633 181161158 /nfs/dbraw/zinc/16/11/58/181161158.db2.gz YKVFYHAHFWNGDO-UHFFFAOYSA-N 0 0 232.268 1.782 10 30 BDEERN N#Cc1nc([C@H](O)c2ccccc2)oc1N ZINC000001649981 181169621 /nfs/dbraw/zinc/16/96/21/181169621.db2.gz PMXZAJNVNWVONL-SECBINFHSA-N 0 0 215.212 1.210 10 30 BDEERN N#Cc1nc([N+](=O)[O-])ccc1OC1CC1 ZINC000095736430 181169798 /nfs/dbraw/zinc/16/97/98/181169798.db2.gz HBPIRKVOLQDLAH-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1n[nH]c(N)c1NCc1ccccc1 ZINC000090568314 181167449 /nfs/dbraw/zinc/16/74/49/181167449.db2.gz RHGCBSVXKKRFMT-UHFFFAOYSA-N 0 0 213.244 1.476 10 30 BDEERN N#Cc1nccnc1NCc1cc(N)ccc1O ZINC000054378665 181173824 /nfs/dbraw/zinc/17/38/24/181173824.db2.gz FIQDOHCIFDOILE-UHFFFAOYSA-N 0 0 241.254 1.248 10 30 BDEERN N#Cc1nccnc1Oc1cccc(N)c1 ZINC000054378438 181175465 /nfs/dbraw/zinc/17/54/65/181175465.db2.gz OPDVSHIUOQRTTR-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1nccnc1N[C@H]1CCCC[C@@H]1O ZINC000054378346 181174989 /nfs/dbraw/zinc/17/49/89/181174989.db2.gz LBQJBFCCXAHJII-WPRPVWTQSA-N 0 0 218.260 1.064 10 30 BDEERN N/C(=N\O)c1cccc(OC[C@H]2CCCO2)c1 ZINC000019474633 181181396 /nfs/dbraw/zinc/18/13/96/181181396.db2.gz AXGSLLPBCNTGMZ-LLVKDONJSA-N 0 0 236.271 1.339 10 30 BDEERN N/C(=N\O)c1ccc(OCc2ccccc2)nc1 ZINC000019433382 181180916 /nfs/dbraw/zinc/18/09/16/181180916.db2.gz ZGOSRUBBBJGPNE-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(=N\O)c1ccccc1OCc1cccnc1 ZINC000019509850 181180918 /nfs/dbraw/zinc/18/09/18/181180918.db2.gz DVCZQZOGZMKLHF-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(CSc1nc2ccccc2o1)=N\O ZINC000019847912 181183968 /nfs/dbraw/zinc/18/39/68/181183968.db2.gz ZRTDXPMBUOSFEU-UHFFFAOYSA-N 0 0 223.257 1.666 10 30 BDEERN N/C(COCc1ccccc1Cl)=N\O ZINC000019504218 181184076 /nfs/dbraw/zinc/18/40/76/181184076.db2.gz FVRMVZNTTFGNHN-UHFFFAOYSA-N 0 0 214.652 1.603 10 30 BDEERN N/C(Cc1ccc(NC(=O)NC2CC2)cc1)=N\O ZINC000054458018 181184495 /nfs/dbraw/zinc/18/44/95/181184495.db2.gz YPZGUXLINGNAQK-UHFFFAOYSA-N 0 0 248.286 1.259 10 30 BDEERN N/C(CC(=O)Nc1cccc2ccccc21)=N\O ZINC000021957632 181182261 /nfs/dbraw/zinc/18/22/61/181182261.db2.gz FBDBWBRCGPFWSI-UHFFFAOYSA-N 0 0 243.266 1.915 10 30 BDEERN N/C(CC(=O)N[C@@H]1CCCc2ccccc21)=N\O ZINC000051633785 181182581 /nfs/dbraw/zinc/18/25/81/181182581.db2.gz QQTZRVBGQUKUOO-LLVKDONJSA-N 0 0 247.298 1.317 10 30 BDEERN CC(C)(C)[C@@H]1CCN(C(=O)CS)C1 ZINC000166814979 355851038 /nfs/dbraw/zinc/85/10/38/355851038.db2.gz PIOIFAJHANCSDL-MRVPVSSYSA-N 0 0 201.335 1.811 10 30 BDEERN Cc1cc(NC[C@H](C)O)c(C#N)c(C)n1 ZINC000087975422 356382894 /nfs/dbraw/zinc/38/28/94/356382894.db2.gz YOWJLSYBMFTQEH-QMMMGPOBSA-N 0 0 205.261 1.363 10 30 BDEERN C=C(Cl)CNc1ncnc(Cl)c1N ZINC000168178857 356527522 /nfs/dbraw/zinc/52/75/22/356527522.db2.gz CAMRJCXXSPXJIJ-UHFFFAOYSA-N 0 0 219.075 1.877 10 30 BDEERN N#Cc1c(C=O)ccnc1OC(F)(F)F ZINC000238549342 363489550 /nfs/dbraw/zinc/48/95/50/363489550.db2.gz UUZYAEAKYHSIMT-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN Cc1cc2nc(C(N)=NO)oc2c(C)c1 ZINC000675057828 538480912 /nfs/dbraw/zinc/48/09/12/538480912.db2.gz KJSYRXBIPGDRHP-UHFFFAOYSA-N 0 0 205.217 1.539 10 30 BDEERN Cc1ccn2c(C#N)cnc2c1[N+](=O)[O-] ZINC000675072721 538504188 /nfs/dbraw/zinc/50/41/88/538504188.db2.gz GRCIQTVHIPTWPG-UHFFFAOYSA-N 0 0 202.173 1.423 10 30 BDEERN Cc1nnc(N2C[C@@H]3CCC[C@H]32)c(C#N)c1C ZINC000609965223 356667883 /nfs/dbraw/zinc/66/78/83/356667883.db2.gz LEOHLVHFMVLXLE-CMPLNLGQSA-N 0 0 228.299 1.954 10 30 BDEERN CCOC(=O)C#Cc1ccc(Cl)cc1N ZINC000675078899 538516429 /nfs/dbraw/zinc/51/64/29/538516429.db2.gz NGLDETBDMHMECN-UHFFFAOYSA-N 0 0 223.659 1.837 10 30 BDEERN CC(C)(C)n1ncc2c1ncnc2NCC#N ZINC000302791962 134158174 /nfs/dbraw/zinc/15/81/74/134158174.db2.gz ZCWDIYNDQYHHOE-UHFFFAOYSA-N 0 0 230.275 1.517 10 30 BDEERN COC(=O)[C@@]1(C)O[C@@]1(C)Cc1ccccc1 ZINC000085658127 538543922 /nfs/dbraw/zinc/54/39/22/538543922.db2.gz XCHYDONJNPMRPC-QWHCGFSZSA-N 0 0 220.268 1.950 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CC(C)(C)OC2(C)C ZINC000086928244 538561746 /nfs/dbraw/zinc/56/17/46/538561746.db2.gz GETMCDNTPFYXNM-UFBFGSQYSA-N 0 0 228.288 1.665 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]1(C)C(C)C ZINC000086182610 538551523 /nfs/dbraw/zinc/55/15/23/538551523.db2.gz NHANECYDQATFJA-QWRGUYRKSA-N 0 0 200.278 1.999 10 30 BDEERN CCOC(=O)[C@]1(CC)OC12CCOCC2 ZINC000086166139 538551662 /nfs/dbraw/zinc/55/16/62/538551662.db2.gz WMRYHRMBVGKTNA-NSHDSACASA-N 0 0 214.261 1.278 10 30 BDEERN CCOC(=O)[C@]1(CC)OC12CCSCC2 ZINC000086165996 538552179 /nfs/dbraw/zinc/55/21/79/538552179.db2.gz ALJOVEBYPGQLPB-NSHDSACASA-N 0 0 230.329 1.994 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@@H](CC)C2 ZINC000084324696 538530261 /nfs/dbraw/zinc/53/02/61/538530261.db2.gz ZBLXHRDNKVCZOH-ATZCPNFKSA-N 0 0 214.261 1.276 10 30 BDEERN COC(=O)[C@@H]1O[C@]12CCc1ccc(C)cc12 ZINC000129469756 538576459 /nfs/dbraw/zinc/57/64/59/538576459.db2.gz BXRNBXRWWGPPHW-AAEUAGOBSA-N 0 0 218.252 1.708 10 30 BDEERN CCOC(=O)C#Cc1ccc(F)c(F)c1 ZINC000095631858 538609490 /nfs/dbraw/zinc/60/94/90/538609490.db2.gz PFYDBDXHUVHFNK-UHFFFAOYSA-N 0 0 210.179 1.879 10 30 BDEERN C#CCN(C)C(=O)c1cc(N)c(C)s1 ZINC000129850272 356986696 /nfs/dbraw/zinc/98/66/96/356986696.db2.gz VYBOBOIXZSZFBE-UHFFFAOYSA-N 0 0 208.286 1.344 10 30 BDEERN C#CC[C@H](NN)[C@@H]1CS[C@@H](C)[C@H](C)S1 ZINC000300034584 357174092 /nfs/dbraw/zinc/17/40/92/357174092.db2.gz ZLABYNUCPZGHBM-XKNYDFJKSA-N 0 0 230.402 1.467 10 30 BDEERN C[C@H](C#N)N1CCC([C@@H]2CCCO2)CC1 ZINC000189130776 357606912 /nfs/dbraw/zinc/60/69/12/357606912.db2.gz KAZNDNKUHKISJD-PWSUYJOCSA-N 0 0 208.305 1.789 10 30 BDEERN C=CCCOCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000189784514 357662230 /nfs/dbraw/zinc/66/22/30/357662230.db2.gz RMQFLBURWZVETF-NWDGAFQWSA-N 0 0 241.331 1.510 10 30 BDEERN O=C([O-])C#CC1CC([NH+]2CCCCC2)C1 ZINC000685949782 538893034 /nfs/dbraw/zinc/89/30/34/538893034.db2.gz CPPMNVAIYLFIQN-UHFFFAOYSA-N 0 0 207.273 1.339 10 30 BDEERN C=Cn1cc(CN[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000232572396 357672115 /nfs/dbraw/zinc/67/21/15/357672115.db2.gz NFAVPLSBKFOOQJ-VXGBXAGGSA-N 0 0 216.288 1.765 10 30 BDEERN CC1CC(C(=O)N[C@@H]2CCC[C@H]2C#N)C1 ZINC000610653555 358044514 /nfs/dbraw/zinc/04/45/14/358044514.db2.gz LNGAVSPSTOJHIJ-QONHTCSSSA-N 0 0 206.289 1.841 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@H]1CCCC[C@H]1O ZINC000052010059 358128540 /nfs/dbraw/zinc/12/85/40/358128540.db2.gz VXIGZWGVQQCRCI-WDEREUQCSA-N 0 0 238.331 1.736 10 30 BDEERN N#Cc1ccc(N2CCC[C@@H]2CCCO)nc1 ZINC000052761616 358229682 /nfs/dbraw/zinc/22/96/82/358229682.db2.gz JMALDQTXHIFVPE-GFCCVEGCSA-N 0 0 231.299 1.695 10 30 BDEERN CC(C)(C(=O)Nc1ccccc1)[N+](=O)[O-] ZINC000584591588 358249819 /nfs/dbraw/zinc/24/98/19/358249819.db2.gz GFXKETSUNPHWTM-UHFFFAOYSA-N 0 0 208.217 1.680 10 30 BDEERN C[Si](C)(C)CCOC(=O)NCCC=O ZINC000584600890 358257617 /nfs/dbraw/zinc/25/76/17/358257617.db2.gz NMZXFAFGWQZMMO-UHFFFAOYSA-N 0 0 217.341 1.640 10 30 BDEERN C=CCC[C@H]1CC1(C(=O)OC)C(=O)OC ZINC000584602644 358260735 /nfs/dbraw/zinc/26/07/35/358260735.db2.gz QUSCUWPXPVAKOJ-QMMMGPOBSA-N 0 0 212.245 1.305 10 30 BDEERN CCOC(=O)C(=O)C#Cc1cccs1 ZINC000584603044 358261400 /nfs/dbraw/zinc/26/14/00/358261400.db2.gz IATOYSRKUCKYES-UHFFFAOYSA-N 0 0 208.238 1.232 10 30 BDEERN CC[C@@H](C=O)[C@@H](C[N+](=O)[O-])c1ccco1 ZINC000584608072 358268573 /nfs/dbraw/zinc/26/85/73/358268573.db2.gz MMFOIQXZNSNLCU-DTWKUNHWSA-N 0 0 211.217 1.865 10 30 BDEERN COc1ccccc1N(CC#N)CC#N ZINC000584607842 358268629 /nfs/dbraw/zinc/26/86/29/358268629.db2.gz KXPMYKFSRSXWPV-UHFFFAOYSA-N 0 0 201.229 1.549 10 30 BDEERN CO/N=C(\C)c1ccc(NC(C)=O)cc1C#N ZINC000584608478 358268979 /nfs/dbraw/zinc/26/89/79/358268979.db2.gz XVQXWSUSBMGQMD-OVCLIPMQSA-N 0 0 231.255 1.887 10 30 BDEERN C=C(C)[C@@H](O)NC(=O)OCc1ccccc1 ZINC000584608384 358269238 /nfs/dbraw/zinc/26/92/38/358269238.db2.gz IOXXLVHONCEOGW-LLVKDONJSA-N 0 0 221.256 1.807 10 30 BDEERN C=CCOC(=O)/C=C/[C@H](CC=C)OC(C)=O ZINC000584610196 358272364 /nfs/dbraw/zinc/27/23/64/358272364.db2.gz ZEPIFXCNFNWUTQ-AEZGRPFRSA-N 0 0 224.256 1.780 10 30 BDEERN O=C(/C=C/CO)SCc1ccccc1 ZINC000584610412 358273005 /nfs/dbraw/zinc/27/30/05/358273005.db2.gz YXYSAWSSNPJHGJ-QPJJXVBHSA-N 0 0 208.282 1.995 10 30 BDEERN C#Cc1ccc([C@H]2COC(=O)CO2)cc1 ZINC000584610789 358274558 /nfs/dbraw/zinc/27/45/58/358274558.db2.gz YXUNHBWHRWPOBB-LLVKDONJSA-N 0 0 202.209 1.282 10 30 BDEERN CC(C)=C/C(C)=N/N=C1NC(=O)CS1 ZINC000584621339 358288535 /nfs/dbraw/zinc/28/85/35/358288535.db2.gz CWHFLULLAINOLR-YRNVUSSQSA-N 0 0 211.290 1.548 10 30 BDEERN O=Cc1cnc(C#Cc2ccc(F)cc2)nc1 ZINC000584621712 358289393 /nfs/dbraw/zinc/28/93/93/358289393.db2.gz LHMYKGUNNZLBRX-UHFFFAOYSA-N 0 0 226.210 1.828 10 30 BDEERN C[C@H](c1ccccc1)[C@@H]1O[C@H](O)C=CC1=O ZINC000584625645 358294741 /nfs/dbraw/zinc/29/47/41/358294741.db2.gz OFSPVQVCKZIIPZ-ICCXJUOJSA-N 0 0 218.252 1.633 10 30 BDEERN C/C(C#C[C@@](O)(C(C)C)C1(C#N)CC1)=C\C(N)=O ZINC000584626858 358296203 /nfs/dbraw/zinc/29/62/03/358296203.db2.gz CPHRNBYRGBXWQG-BMGYJQCNSA-N 0 0 246.310 1.112 10 30 BDEERN COc1ccccc1[C@@H](CC=O)C[N+](=O)[O-] ZINC000584630476 358300392 /nfs/dbraw/zinc/30/03/92/358300392.db2.gz FHWHPWQSLUVDDN-VIFPVBQESA-N 0 0 223.228 1.645 10 30 BDEERN CC(=O)C(=CC#C[Si](C)(C)C)C(C)=O ZINC000584630534 358300593 /nfs/dbraw/zinc/30/05/93/358300593.db2.gz PNGBGSQCNRHUHO-UHFFFAOYSA-N 0 0 208.333 1.972 10 30 BDEERN CC#CCCN(C(=O)N(C)OC)C1CC1 ZINC000584616633 358281501 /nfs/dbraw/zinc/28/15/01/358281501.db2.gz SNQIPBPVQFTOCS-UHFFFAOYSA-N 0 0 210.277 1.477 10 30 BDEERN C=CCNc1ncnc2c1nc1ccccn12 ZINC000584647418 358331890 /nfs/dbraw/zinc/33/18/90/358331890.db2.gz QVDLLLSTRLVCBS-UHFFFAOYSA-N 0 0 225.255 1.875 10 30 BDEERN N#CC1(N2CCOCC2)CCC(F)(F)CC1 ZINC000584634705 358318923 /nfs/dbraw/zinc/31/89/23/358318923.db2.gz VMXPTYJGVGLMJN-UHFFFAOYSA-N 0 0 230.258 1.790 10 30 BDEERN C#CCN1C[C@H](CO)O[C@@H]1c1ccccc1 ZINC000584638706 358324472 /nfs/dbraw/zinc/32/44/72/358324472.db2.gz UCDQITSRRBSTJG-CHWSQXEVSA-N 0 0 217.268 1.012 10 30 BDEERN C/N=C/N(C)S(=O)(=O)c1ccccc1C ZINC000584641687 358327417 /nfs/dbraw/zinc/32/74/17/358327417.db2.gz GWDHDQGSBICOJR-DHZHZOJOSA-N 0 0 226.301 1.274 10 30 BDEERN CCCCCCCCC[C@H](O)[C@H]1O[C@H]1C(N)=O ZINC000043394238 358374395 /nfs/dbraw/zinc/37/43/95/358374395.db2.gz NIJRTYFEAVEUKP-QJPTWQEYSA-N 0 0 243.347 1.741 10 30 BDEERN CCCCCCCCC[C@@H](O)[C@H]1O[C@H]1C(N)=O ZINC000043394241 358374691 /nfs/dbraw/zinc/37/46/91/358374691.db2.gz NIJRTYFEAVEUKP-IJLUTSLNSA-N 0 0 243.347 1.741 10 30 BDEERN Cc1cnccc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000310263567 358443760 /nfs/dbraw/zinc/44/37/60/358443760.db2.gz LXNSTBPXSASODY-PWSUYJOCSA-N 0 0 229.283 1.812 10 30 BDEERN C=C(Cl)CN1C[C@@H](OC)C[C@H]1C(=O)OC ZINC000116401823 358451217 /nfs/dbraw/zinc/45/12/17/358451217.db2.gz ZVFNUCLAVRDZHS-IUCAKERBSA-N 0 0 233.695 1.001 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(F)cn1 ZINC000131546386 358680688 /nfs/dbraw/zinc/68/06/88/358680688.db2.gz CULIRHMJBPXCSQ-WPRPVWTQSA-N 0 0 233.246 1.643 10 30 BDEERN C#C[C@H](NC(=O)C#CBr)C(C)C ZINC000306206229 359296446 /nfs/dbraw/zinc/29/64/46/359296446.db2.gz UOTKVAGAOTXGNU-QMMMGPOBSA-N 0 0 228.089 1.116 10 30 BDEERN COCC#CCN[C@H](C)c1ncc(C)o1 ZINC000308932955 491140619 /nfs/dbraw/zinc/14/06/19/491140619.db2.gz KCHFTZSTRLRLBK-SNVBAGLBSA-N 0 0 208.261 1.283 10 30 BDEERN O=C[C@]1([C@H]2CCCOC2)CCCS1 ZINC000306282159 359512957 /nfs/dbraw/zinc/51/29/57/359512957.db2.gz YSQIPLNWKZFSDF-UWVGGRQHSA-N 0 0 200.303 1.878 10 30 BDEERN C=C(C(=O)C1(O)CCCC1)C(F)(F)F ZINC000306311707 359594561 /nfs/dbraw/zinc/59/45/61/359594561.db2.gz JXVPRNJYRMXFCS-UHFFFAOYSA-N 0 0 208.179 1.979 10 30 BDEERN COC(=O)C1=NCC(Br)=CC1=O ZINC000306317426 359596684 /nfs/dbraw/zinc/59/66/84/359596684.db2.gz CCVSNEGWBLJBHX-VOTSOKGWSA-N 0 0 232.033 1.292 10 30 BDEERN CC(C)[C@H](C)NC(=O)C#CBr ZINC000306326942 359609201 /nfs/dbraw/zinc/60/92/01/359609201.db2.gz MIVLAXTXJPUSLT-ZETCQYMHSA-N 0 0 218.094 1.503 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000231318233 359753660 /nfs/dbraw/zinc/75/36/60/359753660.db2.gz DRSRHHJZPMDYNI-GMTAPVOTSA-N 0 0 224.304 1.203 10 30 BDEERN C=C=CC(=O)c1cnn(C)c1Br ZINC000306475178 360113722 /nfs/dbraw/zinc/11/37/22/360113722.db2.gz WWPXJQOEOQKHLT-UHFFFAOYSA-N 0 0 227.061 1.389 10 30 BDEERN CC(C)NC(=NN)c1cncc(Cl)c1 ZINC000306475497 360115843 /nfs/dbraw/zinc/11/58/43/360115843.db2.gz HWJLATHKLYDQLC-UHFFFAOYSA-N 0 0 212.684 1.353 10 30 BDEERN COc1ncc([C@@H]2CC(=O)C=CO2)s1 ZINC000306482611 360155584 /nfs/dbraw/zinc/15/55/84/360155584.db2.gz DTMBMJLROGEPPD-ZETCQYMHSA-N 0 0 211.242 1.696 10 30 BDEERN N#Cc1cc(Br)cc2c1OCC2=O ZINC000237984525 360299553 /nfs/dbraw/zinc/29/95/53/360299553.db2.gz YLURKQLDLOCXCR-UHFFFAOYSA-N 0 0 238.040 1.896 10 30 BDEERN CC(C)n1cc([C@H]2CC(=O)C=CO2)nn1 ZINC000306536885 360402106 /nfs/dbraw/zinc/40/21/06/360402106.db2.gz HYUFSXJNWYPUCQ-SNVBAGLBSA-N 0 0 207.233 1.403 10 30 BDEERN CSC(=N[C@H]1CSC[C@@H]1C)NC#N ZINC000306564699 360443030 /nfs/dbraw/zinc/44/30/30/360443030.db2.gz DXZRATYQGMCSIA-BQBZGAKWSA-N 0 0 215.347 1.528 10 30 BDEERN O=C[C@@H](O)Cc1ccsc1Br ZINC000306566865 360447552 /nfs/dbraw/zinc/44/75/52/360447552.db2.gz ZFNUICQBQQEEJW-LURJTMIESA-N 0 0 235.102 1.613 10 30 BDEERN CC(C)(C)C#CCC(=O)[C@@H]1COCCO1 ZINC000300734084 360423671 /nfs/dbraw/zinc/42/36/71/360423671.db2.gz GQQGNMZIPYCHFT-NSHDSACASA-N 0 0 210.273 1.411 10 30 BDEERN O=C(C1=COCC1)[C@@H]1CSCCS1 ZINC000306558783 360432679 /nfs/dbraw/zinc/43/26/79/360432679.db2.gz PVEZCFVDUIAFQS-QMMMGPOBSA-N 0 0 216.327 1.708 10 30 BDEERN C=C(Br)CNc1cnnn1C ZINC000300759545 360454985 /nfs/dbraw/zinc/45/49/85/360454985.db2.gz LMZCIPGEIFETRG-UHFFFAOYSA-N 0 0 217.070 1.136 10 30 BDEERN C[C@H]1COCC[C@@]1(Br)C#N ZINC000300827620 360524054 /nfs/dbraw/zinc/52/40/54/360524054.db2.gz BZUXHWJLUDEZIR-NKWVEPMBSA-N 0 0 204.067 1.700 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(CCOC)CC1 ZINC000629362857 361012312 /nfs/dbraw/zinc/01/23/12/361012312.db2.gz WVUYAEZYULKGIC-NSHDSACASA-N 0 0 227.304 1.374 10 30 BDEERN COc1c(C#N)ccnc1OC(F)(F)F ZINC000238441167 361068100 /nfs/dbraw/zinc/06/81/00/361068100.db2.gz MRXAKKLKXOEYMA-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#Cc1cc(OC(F)(F)F)c(C=O)cn1 ZINC000238526438 361139423 /nfs/dbraw/zinc/13/94/23/361139423.db2.gz WLBFGUSGZKQUDW-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1ccc(N)c(OC(F)(F)F)n1 ZINC000238578889 361157071 /nfs/dbraw/zinc/15/70/71/361157071.db2.gz GSZRCCJJNBZQNZ-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#CCc1ccc(N)c(OC(F)(F)F)n1 ZINC000238585278 361158767 /nfs/dbraw/zinc/15/87/67/361158767.db2.gz HKYORLGIMSEXJK-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN CS[C@@H]1CCN(C(=O)C#CBr)C1 ZINC000306618657 361194901 /nfs/dbraw/zinc/19/49/01/361194901.db2.gz SVFHFFFBTUPVHB-SSDOTTSWSA-N 0 0 248.145 1.306 10 30 BDEERN N#Cc1nc(N)ccc1OC(F)(F)F ZINC000238608652 361163523 /nfs/dbraw/zinc/16/35/23/361163523.db2.gz SAQCUXMBGCSNCI-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN C[C@]1(c2cncc(F)c2)CC[C@@H](C=O)O1 ZINC000306636121 361387872 /nfs/dbraw/zinc/38/78/72/361387872.db2.gz ATGYSDAJUXBZAI-WDEREUQCSA-N 0 0 209.220 1.814 10 30 BDEERN N#CCc1cncc(C#N)c1OC(F)(F)F ZINC000381371870 361383194 /nfs/dbraw/zinc/38/31/94/361383194.db2.gz HSNRFFNWPORDFP-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1CNC(=O)CC#N ZINC000153950967 201253572 /nfs/dbraw/zinc/25/35/72/201253572.db2.gz BWUWANJEFXRWHC-GXSJLCMTSA-N 0 0 210.277 1.077 10 30 BDEERN COc1cc(C#N)ccc1CNC(=O)CC1CC1 ZINC000725269767 541339186 /nfs/dbraw/zinc/33/91/86/541339186.db2.gz YQFDQYDOBZGNBU-UHFFFAOYSA-N 0 0 244.294 1.983 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@]1(C)COCC ZINC000230081285 541500342 /nfs/dbraw/zinc/50/03/42/541500342.db2.gz JLGPHDGTDFSWJW-NEPJUHHUSA-N 0 0 230.304 1.914 10 30 BDEERN CCOC[C@@]1(C)O[C@@]1(C(=O)OC)C(C)C ZINC000230081269 541500351 /nfs/dbraw/zinc/50/03/51/541500351.db2.gz XBWPDKGIBPZBAW-GHMZBOCLSA-N 0 0 216.277 1.380 10 30 BDEERN CCOC[C@@]1(C)O[C@@]1(CC)C(=O)OCC ZINC000230081248 541500476 /nfs/dbraw/zinc/50/04/76/541500476.db2.gz UFRHTZFGLSNBEG-MNOVXSKESA-N 0 0 216.277 1.524 10 30 BDEERN C/C=C/C#CC#C[C@@H](O)[C@H](O)c1ccco1 ZINC000015221857 367898371 /nfs/dbraw/zinc/89/83/71/367898371.db2.gz SWZOUKXVJRFKHI-KTTDLOKESA-N 0 0 216.236 1.257 10 30 BDEERN COc1ccccc1[C@@H]1C(C)=NOC1=O ZINC000108664961 368420064 /nfs/dbraw/zinc/42/00/64/368420064.db2.gz QKJDLRHZNPMJBB-JTQLQIEISA-N 0 0 205.213 1.712 10 30 BDEERN COC(=O)CCCC#CBr ZINC000034493132 368807838 /nfs/dbraw/zinc/80/78/38/368807838.db2.gz CKNFPOIYUJDZJW-UHFFFAOYSA-N 0 0 205.051 1.686 10 30 BDEERN N#Cc1c(N)cccc1OC[C@@H]1CCOC1 ZINC000114240040 368931770 /nfs/dbraw/zinc/93/17/70/368931770.db2.gz XGFAFSJHTGUBHP-SECBINFHSA-N 0 0 218.256 1.556 10 30 BDEERN N#Cc1cc(N2CCC3(CC3)C2)ncn1 ZINC000400472995 369349334 /nfs/dbraw/zinc/34/93/34/369349334.db2.gz YPQRCPGJTFJDDC-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1NCC1CC(O)C1 ZINC000091525664 369425222 /nfs/dbraw/zinc/42/52/22/369425222.db2.gz HFKZWQXRYYABGK-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN Cc1ccc(CSC[C@@H](O)CO)cc1C#N ZINC000600537600 369542062 /nfs/dbraw/zinc/54/20/62/369542062.db2.gz QYAMZNBMTGKAPW-LBPRGKRZSA-N 0 0 237.324 1.453 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251103372 369670232 /nfs/dbraw/zinc/67/02/32/369670232.db2.gz NKXKNLYACCPIPH-MMWGEVLESA-N 0 0 206.289 1.651 10 30 BDEERN N#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCCC1 ZINC000251465307 369820829 /nfs/dbraw/zinc/82/08/29/369820829.db2.gz VELGKQOBVODBGG-JGPRNRPPSA-N 0 0 218.300 1.985 10 30 BDEERN N#Cc1cn(CCF)nc1-c1cccnc1 ZINC000409436848 369976630 /nfs/dbraw/zinc/97/66/30/369976630.db2.gz BJMFKHUNYLYTFK-UHFFFAOYSA-N 0 0 216.219 1.786 10 30 BDEERN CCc1nc(C#N)cc(N2CC[C@@H](CCO)C2)n1 ZINC000308380265 370134264 /nfs/dbraw/zinc/13/42/64/370134264.db2.gz PYEIFTBHFYAKFT-JTQLQIEISA-N 0 0 246.314 1.119 10 30 BDEERN C=CCOc1cc(N)ccc1-n1cnc(C)n1 ZINC000113658891 370449910 /nfs/dbraw/zinc/44/99/10/370449910.db2.gz RASJNMBLIHRANU-UHFFFAOYSA-N 0 0 230.271 1.723 10 30 BDEERN C/[N+]([O-])=C\CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225413835 370578788 /nfs/dbraw/zinc/57/87/88/370578788.db2.gz SORFXJGILJPXLE-YRNVUSSQSA-N 0 0 223.208 1.270 10 30 BDEERN CCC[C@@H]1C[C@H]1Nc1ccncc1C#N ZINC000390001581 371185116 /nfs/dbraw/zinc/18/51/16/371185116.db2.gz TVYFAVFYXWRTHF-BXKDBHETSA-N 0 0 201.273 1.976 10 30 BDEERN COc1ncc(CN[C@@H]2CCC[C@@H]2C#N)s1 ZINC000390678381 371227074 /nfs/dbraw/zinc/22/70/74/371227074.db2.gz WKNFPUCHGRXYQK-PSASIEDQSA-N 0 0 237.328 1.934 10 30 BDEERN Cc1cc(N2CCC[C@H](O)C2)c(C#N)c(C)n1 ZINC000156537949 371442645 /nfs/dbraw/zinc/44/26/45/371442645.db2.gz VMYJFAPAKKJYTO-NSHDSACASA-N 0 0 231.299 1.531 10 30 BDEERN C[S@](=O)Cc1ccc(Cl)c(N)c1C#N ZINC000131866048 371699960 /nfs/dbraw/zinc/69/99/60/371699960.db2.gz BRWHNRPYHJKLBM-CQSZACIVSA-N 0 0 228.704 1.672 10 30 BDEERN CCNc1nn(Cc2ccccc2)c(N)c1C#N ZINC000227317126 371829870 /nfs/dbraw/zinc/82/98/70/371829870.db2.gz BOABSKCWTBLBCH-UHFFFAOYSA-N 0 0 241.298 1.817 10 30 BDEERN C#Cc1cn2nc(CC(C)C)sc2n1 ZINC000230289638 371885805 /nfs/dbraw/zinc/88/58/05/371885805.db2.gz SBEDJWGYXNDWFI-UHFFFAOYSA-N 0 0 205.286 1.971 10 30 BDEERN CC(C)(Br)C(=O)NCC(C)(C)C#N ZINC000162876296 371873107 /nfs/dbraw/zinc/87/31/07/371873107.db2.gz JTZTUFNNYZHUFG-UHFFFAOYSA-N 0 0 247.136 1.826 10 30 BDEERN C#Cc1coc(I)n1 ZINC000230399870 371902463 /nfs/dbraw/zinc/90/24/63/371902463.db2.gz VDXTWTOGYYJXFI-UHFFFAOYSA-N 0 0 218.981 1.261 10 30 BDEERN C#CC(=O)c1cc(Br)ccc1N ZINC000132735393 371909880 /nfs/dbraw/zinc/90/98/80/371909880.db2.gz OZOAEBXEWGMXHJ-UHFFFAOYSA-N 0 0 224.057 1.847 10 30 BDEERN CN(CCC#N)c1nc(Cl)ccc1N ZINC000228439119 372027594 /nfs/dbraw/zinc/02/75/94/372027594.db2.gz LQYQFFLQMFZLKL-UHFFFAOYSA-N 0 0 210.668 1.667 10 30 BDEERN O=S(=O)(C[C@@H]1CO1)c1cc(F)ccc1F ZINC000228455944 372030233 /nfs/dbraw/zinc/03/02/33/372030233.db2.gz AXOJGZNDXZIBRX-ZETCQYMHSA-N 0 0 234.223 1.137 10 30 BDEERN O=[S@](C[C@H]1CO1)c1cc(F)ccc1F ZINC000228457578 372030299 /nfs/dbraw/zinc/03/02/99/372030299.db2.gz VFXGKBVKYYFWDJ-NXSYQRQQSA-N 0 0 218.224 1.471 10 30 BDEERN C[C@H](C#N)NC(=O)C1(Br)CCCC1 ZINC000306782102 372067382 /nfs/dbraw/zinc/06/73/82/372067382.db2.gz FOYLXRSDCJRNNO-SSDOTTSWSA-N 0 0 245.120 1.722 10 30 BDEERN CC(C)CNC(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000228699439 372070009 /nfs/dbraw/zinc/07/00/09/372070009.db2.gz UURSGPANNOULCB-NEPJUHHUSA-N 0 0 237.347 1.431 10 30 BDEERN C=C[C@H](NN)[C@H]1SCCS[C@H]1C ZINC000229730663 372186284 /nfs/dbraw/zinc/18/62/84/372186284.db2.gz IDYQMFVCFGRGEC-FXQIFTODSA-N 0 0 204.364 1.241 10 30 BDEERN O=C(CC1CC1)Nc1cccc(C#CCO)c1 ZINC000049731520 181891757 /nfs/dbraw/zinc/89/17/57/181891757.db2.gz LHGWRNMXZCWUOI-UHFFFAOYSA-N 0 0 229.279 1.769 10 30 BDEERN COS(=O)(=O)c1ccc(Cl)nc1 ZINC000008469375 372730681 /nfs/dbraw/zinc/73/06/81/372730681.db2.gz UTAHFVSYMNWQMJ-UHFFFAOYSA-N 0 0 207.638 1.070 10 30 BDEERN C[C@@H](CC#N)Sc1nc(N)cc(N)[nH+]1 ZINC000041023733 374044255 /nfs/dbraw/zinc/04/42/55/374044255.db2.gz YISXWUHVXGHOEF-YFKPBYRVSA-N 0 0 209.278 1.035 10 30 BDEERN N#C[C@@H]1CC(=O)N(Cc2cccs2)C1 ZINC000070051569 374114446 /nfs/dbraw/zinc/11/44/46/374114446.db2.gz QFKIGLWMQIRSLQ-QMMMGPOBSA-N 0 0 206.270 1.620 10 30 BDEERN C#CCOc1ccc(S(C)(=O)=O)cc1 ZINC000041639616 374169965 /nfs/dbraw/zinc/16/99/65/374169965.db2.gz ITWDCGZRDJQICL-UHFFFAOYSA-N 0 0 210.254 1.102 10 30 BDEERN N#CCN1C(=O)C(=O)c2ccc(Cl)cc21 ZINC000042077464 374246809 /nfs/dbraw/zinc/24/68/09/374246809.db2.gz KBNCHAOGYNYJEI-UHFFFAOYSA-N 0 0 220.615 1.393 10 30 BDEERN N#Cc1c(Br)cccc1C(N)=O ZINC000144508800 374301049 /nfs/dbraw/zinc/30/10/49/374301049.db2.gz MWLYJZUUCQBNDW-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN O=C(Nc1ccccc1)C(=C1CCCN1)[N+](=O)[O-] ZINC000025436355 182374445 /nfs/dbraw/zinc/37/44/45/182374445.db2.gz JCEWTBKLLBBLQY-KHPPLWFESA-N 0 0 247.254 1.497 10 30 BDEERN O=C(Nc1ccccc1C#CCO)c1ccc[nH]1 ZINC000037548320 182377700 /nfs/dbraw/zinc/37/77/00/182377700.db2.gz AIHHEQBQBFCNGJ-UHFFFAOYSA-N 0 0 240.262 1.611 10 30 BDEERN O=C[C@H]1NCCc2cc(F)c(Cl)cc21 ZINC000075660901 182857375 /nfs/dbraw/zinc/85/73/75/182857375.db2.gz HGJCUJBLERLLKY-SNVBAGLBSA-N 0 0 213.639 1.865 10 30 BDEERN OCCC#Cc1cc(F)ccc1Cn1cccn1 ZINC000049618952 183041605 /nfs/dbraw/zinc/04/16/05/183041605.db2.gz OITBMSIVVFXIRS-UHFFFAOYSA-N 0 0 244.269 1.804 10 30 BDEERN OCCC#Cc1ccccc1Cn1ccnc1 ZINC000049618996 183042929 /nfs/dbraw/zinc/04/29/29/183042929.db2.gz CNKUTHHLHTZANK-UHFFFAOYSA-N 0 0 226.279 1.665 10 30 BDEERN OCC#Cc1ccc(CN2CCOCC2)c(F)c1 ZINC000049615631 183031786 /nfs/dbraw/zinc/03/17/86/183031786.db2.gz ZGKVYNLBZJFPGF-UHFFFAOYSA-N 0 0 249.285 1.002 10 30 BDEERN OCC#Cc1cc(CN2CCOCC2)ccc1F ZINC000049615635 183032520 /nfs/dbraw/zinc/03/25/20/183032520.db2.gz FAIXNDUNTFJVSI-UHFFFAOYSA-N 0 0 249.285 1.002 10 30 BDEERN CCCNC(=O)[C@@H](C)Nc1ccc(N)cc1C#N ZINC000049194617 169242500 /nfs/dbraw/zinc/24/25/00/169242500.db2.gz JPKKZLKZGGEXIS-SECBINFHSA-N 0 0 246.314 1.467 10 30 BDEERN CCCNC(=O)c1ccc(OC)c(C#CCO)c1 ZINC000038074267 169251512 /nfs/dbraw/zinc/25/15/12/169251512.db2.gz WDZBGIBURCIJML-UHFFFAOYSA-N 0 0 247.294 1.179 10 30 BDEERN CCCOc1ccc(/C=N\n2cnnc2)cc1 ZINC000033352140 169316414 /nfs/dbraw/zinc/31/64/14/169316414.db2.gz ICFLVFHXIYLEBL-NVNXTCNLSA-N 0 0 230.271 1.949 10 30 BDEERN CCC[C@@H](C#N)C(=O)Nc1cc(C)on1 ZINC000044809051 169342891 /nfs/dbraw/zinc/34/28/91/169342891.db2.gz YITGKTSDKPXXQO-QMMMGPOBSA-N 0 0 207.233 1.861 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)CC2(CCCC2)C1=O ZINC000040222347 169342951 /nfs/dbraw/zinc/34/29/51/169342951.db2.gz OFACYOSKFQLBCG-JTQLQIEISA-N 0 0 234.299 1.998 10 30 BDEERN CCCOc1ccccc1/C=N/NC(N)=S ZINC000005236831 169326566 /nfs/dbraw/zinc/32/65/66/169326566.db2.gz ZPXAOQSABRMMDQ-MDWZMJQESA-N 0 0 237.328 1.643 10 30 BDEERN CCC[C@@H](O)[C@]1(C)OC(C)C(=O)C1=O ZINC000005842774 169412649 /nfs/dbraw/zinc/41/26/49/169412649.db2.gz NOYLNCIBDODDPI-XCBNKYQSSA-N 0 0 200.234 1.295 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C(=O)C=C[C@@H]2C1 ZINC000040448479 166657891 /nfs/dbraw/zinc/65/78/91/166657891.db2.gz KQABZJNBTQCLPD-BDAKNGLRSA-N 0 0 223.272 1.608 10 30 BDEERN CCN(CC)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000081181442 535457487 /nfs/dbraw/zinc/45/74/87/535457487.db2.gz QOISXDOWQFHSRP-NXEZZACHSA-N 0 0 209.293 1.730 10 30 BDEERN C#CCCCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000192163904 533020696 /nfs/dbraw/zinc/02/06/96/533020696.db2.gz BJDHVGYTDPVLEX-MNOVXSKESA-N 0 0 209.289 1.474 10 30 BDEERN N#Cc1cc([N+](=O)[O-])cnc1OC(F)(F)F ZINC000309589657 384033011 /nfs/dbraw/zinc/03/30/11/384033011.db2.gz YLXQZTAWWPSUBY-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN CN(C)[C@@H](C#N)c1cncc(Br)c1 ZINC000135135760 384058294 /nfs/dbraw/zinc/05/82/94/384058294.db2.gz ROIRPZPJDRTJJL-VIFPVBQESA-N 0 0 240.104 1.970 10 30 BDEERN COC(=O)C1=C(O)C=C(Cl)C[C@H]1C ZINC000072415994 384104750 /nfs/dbraw/zinc/10/47/50/384104750.db2.gz GXNFBIAXVSMOEI-SVGQVSJJSA-N 0 0 202.637 1.507 10 30 BDEERN COC(=O)[C@@H]1C(=O)C=C(Cl)CC1(C)C ZINC000072415999 384106648 /nfs/dbraw/zinc/10/66/48/384106648.db2.gz FWEJIHPHKPQNBK-QMMMGPOBSA-N 0 0 216.664 1.897 10 30 BDEERN CS(=O)(=O)O[C@@H]1CCOC2(CCCCC2)C1 ZINC000074942333 384314419 /nfs/dbraw/zinc/31/44/19/384314419.db2.gz CEOZACCFDCWEQN-SNVBAGLBSA-N 0 0 248.344 1.845 10 30 BDEERN Cn1cc(Cl)c(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000335443745 384284692 /nfs/dbraw/zinc/28/46/92/384284692.db2.gz LDLFUHQAXSSHIZ-WCBMZHEXSA-N 0 0 238.722 1.855 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1cccc(C#N)n1 ZINC000134558475 384356594 /nfs/dbraw/zinc/35/65/94/384356594.db2.gz KSJBZIGUCPROHD-PSASIEDQSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@@H]1C[C@@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235305129 384330251 /nfs/dbraw/zinc/33/02/51/384330251.db2.gz LAVVCNOOYBZCHD-SVRRBLITSA-N 0 0 218.216 1.682 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@](C)(C=O)C1 ZINC000095883916 384405064 /nfs/dbraw/zinc/40/50/64/384405064.db2.gz WMUWPLWYXGELEE-NSHDSACASA-N 0 0 213.277 1.832 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1c(O)cccc1O ZINC000220251253 384590071 /nfs/dbraw/zinc/59/00/71/384590071.db2.gz FVRDTOGTFJQLBW-DTWKUNHWSA-N 0 0 246.266 1.520 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)N(C)C2(C#N)CCC2)O1 ZINC000150816280 384626877 /nfs/dbraw/zinc/62/68/77/384626877.db2.gz GMRYHMQVUDYHQY-UWVGGRQHSA-N 0 0 222.288 1.459 10 30 BDEERN N#Cc1cc2c(Cl)ncnc2[nH]c1=O ZINC000521399481 384629739 /nfs/dbraw/zinc/62/97/39/384629739.db2.gz NVXPYCWBWHITLD-UHFFFAOYSA-N 0 0 206.592 1.255 10 30 BDEERN CC(C)(C)OC(=O)N[C@H](C=O)[C@@H]1CCCOC1 ZINC000098095988 384593019 /nfs/dbraw/zinc/59/30/19/384593019.db2.gz IJUYVKUHLQUYRE-NXEZZACHSA-N 0 0 243.303 1.505 10 30 BDEERN N#Cc1cncnc1N1C[C@@H]2CCC[C@H]21 ZINC000565359680 384636743 /nfs/dbraw/zinc/63/67/43/384636743.db2.gz HVIJYGCKFPACJI-WCBMZHEXSA-N 0 0 200.245 1.337 10 30 BDEERN O=C(c1ccccc1)c1c2[nH]ccn2ccc1=O ZINC000100721785 384651976 /nfs/dbraw/zinc/65/19/76/384651976.db2.gz HRZJMORTZYONCG-LBPRGKRZSA-N 0 0 238.246 1.903 10 30 BDEERN N#CCC(=O)N[C@H]1CCN(c2ccccc2)C1 ZINC000082254931 384654566 /nfs/dbraw/zinc/65/45/66/384654566.db2.gz POXVHLMHZZUYGE-NSHDSACASA-N 0 0 229.283 1.295 10 30 BDEERN COc1cc(N)cc(OC(F)F)c1CC#N ZINC000575718046 384886353 /nfs/dbraw/zinc/88/63/53/384886353.db2.gz XYEFVXPEVVHBGL-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1c(N)c(Br)ccc1O ZINC000575714529 384866105 /nfs/dbraw/zinc/86/61/05/384866105.db2.gz QGMYOTCBELPAMP-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN COc1cc(N2CCOCC2)cc(F)c1C#N ZINC000145123449 384948975 /nfs/dbraw/zinc/94/89/75/384948975.db2.gz XZSCJIZIBAIGNI-UHFFFAOYSA-N 0 0 236.246 1.543 10 30 BDEERN CC(C)(C)OC(=O)[C@@](N)(C#N)Cc1ccccc1 ZINC000085483743 384949945 /nfs/dbraw/zinc/94/99/45/384949945.db2.gz TVXJNUSLTDPAHS-AWEZNQCLSA-N 0 0 246.310 1.792 10 30 BDEERN C#CCCCCNc1nccnc1N(C)C ZINC000302186221 384976863 /nfs/dbraw/zinc/97/68/63/384976863.db2.gz IDYHZPTUSBJDJP-UHFFFAOYSA-N 0 0 218.304 1.758 10 30 BDEERN CCc1nnc(CN(CCC#N)CCC#N)n1C ZINC000172623765 385042553 /nfs/dbraw/zinc/04/25/53/385042553.db2.gz HSXVWAILPRQPLA-UHFFFAOYSA-N 0 0 246.318 1.007 10 30 BDEERN C[C@@H]1CN(Cc2ccccc2)C[C@@H](C#N)O1 ZINC000407986235 385110242 /nfs/dbraw/zinc/11/02/42/385110242.db2.gz CFPNZEFGACMFGY-DGCLKSJQSA-N 0 0 216.284 1.799 10 30 BDEERN C[C@@H]1CC[C@@H](CO)CN1c1ncccc1C#N ZINC000119352643 385160697 /nfs/dbraw/zinc/16/06/97/385160697.db2.gz PZBRFENRZUDWIG-GHMZBOCLSA-N 0 0 231.299 1.550 10 30 BDEERN C[C@@H](CNc1cccc(F)c1C#N)[S@](C)=O ZINC000135514550 385164855 /nfs/dbraw/zinc/16/48/55/385164855.db2.gz YRKJOWNKTMVKOB-ZKANADHPSA-N 0 0 240.303 1.876 10 30 BDEERN C[C@@H]1CC[C@H](CO)CN1c1ncccc1C#N ZINC000119352379 385169475 /nfs/dbraw/zinc/16/94/75/385169475.db2.gz PZBRFENRZUDWIG-MNOVXSKESA-N 0 0 231.299 1.550 10 30 BDEERN COC(=O)[C@]1(Cl)SC=C(C)C1=O ZINC000034333951 385280276 /nfs/dbraw/zinc/28/02/76/385280276.db2.gz KTMJJQXPWKCVNR-SSDOTTSWSA-N 0 0 206.650 1.314 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000247185789 385301020 /nfs/dbraw/zinc/30/10/20/385301020.db2.gz SAAGAGZSIIOBHN-GARJFASQSA-N 0 0 226.320 1.818 10 30 BDEERN N#CC1(NC(=O)c2ncncc2Cl)CCC1 ZINC000408013369 385400990 /nfs/dbraw/zinc/40/09/90/385400990.db2.gz SUVQSWAZLMLSLW-UHFFFAOYSA-N 0 0 236.662 1.306 10 30 BDEERN C[C@@]1(c2ccc(F)cn2)CC(=O)C=CO1 ZINC000156475862 385454595 /nfs/dbraw/zinc/45/45/95/385454595.db2.gz MKIYIJNQXPWTKG-NSHDSACASA-N 0 0 207.204 1.939 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccccc1OCC#N ZINC000171045111 385464201 /nfs/dbraw/zinc/46/42/01/385464201.db2.gz JZOVTQQSGTUSFX-GXSJLCMTSA-N 0 0 230.267 1.727 10 30 BDEERN Cn1cc(Oc2cccc(C#N)n2)cn1 ZINC000227940498 385557612 /nfs/dbraw/zinc/55/76/12/385557612.db2.gz SQCFFWAUAHVSJH-UHFFFAOYSA-N 0 0 200.201 1.479 10 30 BDEERN C[C@]1(C(=O)N[C@H]2CCC[C@@H]2C#N)CCCOC1 ZINC000408168899 385597896 /nfs/dbraw/zinc/59/78/96/385597896.db2.gz MVWFPEUMUYCSSF-MDZLAQPJSA-N 0 0 236.315 1.612 10 30 BDEERN CC(C)n1nnnc1CN1CCC(C)(C#N)CC1 ZINC000408159802 385578398 /nfs/dbraw/zinc/57/83/98/385578398.db2.gz RTQMWMNOSHLUKX-UHFFFAOYSA-N 0 0 248.334 1.380 10 30 BDEERN Cc1nc(CN[C@H]2CCC[C@@H]2C#N)no1 ZINC000231804783 385651462 /nfs/dbraw/zinc/65/14/62/385651462.db2.gz RVEIOEZIUDLASO-BDAKNGLRSA-N 0 0 206.249 1.160 10 30 BDEERN CN(c1nccc(C#N)n1)[C@@H]1CC1(C)C ZINC000408456940 385702263 /nfs/dbraw/zinc/70/22/63/385702263.db2.gz MJTDJIRRBAXHAQ-SECBINFHSA-N 0 0 202.261 1.583 10 30 BDEERN C[C@@H]1CC[C@@H](NS(=O)(=O)CCC#N)[C@@H](C)C1 ZINC000408458592 385719965 /nfs/dbraw/zinc/71/99/65/385719965.db2.gz UNFCXGCPRGPNLT-OUAUKWLOSA-N 0 0 244.360 1.644 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1C(=O)N(C)C[C@H](C)C#N ZINC000408393024 385907266 /nfs/dbraw/zinc/90/72/66/385907266.db2.gz DRGRSNYNTRXYIQ-IJLUTSLNSA-N 0 0 238.331 1.666 10 30 BDEERN C[C@@H]1[C@H](C)SCCN1c1nccc(C#N)n1 ZINC000231906129 385876860 /nfs/dbraw/zinc/87/68/60/385876860.db2.gz HROATVJOQWMQST-BDAKNGLRSA-N 0 0 234.328 1.678 10 30 BDEERN CC1(C)CN(c2nccc(C#N)n2)CC(C)(C)O1 ZINC000231906660 385877099 /nfs/dbraw/zinc/87/70/99/385877099.db2.gz NQJNRNNXMDHGFI-UHFFFAOYSA-N 0 0 246.314 1.742 10 30 BDEERN C[C@H](C(=O)N[C@H]1CCC[C@@H]1C#N)C(F)(F)F ZINC000408333991 386102332 /nfs/dbraw/zinc/10/23/32/386102332.db2.gz KJZIKAMMJPVLFA-PRJMDXOYSA-N 0 0 234.221 1.993 10 30 BDEERN C[C@@H](C#N)C(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000343195757 386238233 /nfs/dbraw/zinc/23/82/33/386238233.db2.gz RRRAUDDDNFDCQK-IVZWLZJFSA-N 0 0 224.304 1.466 10 30 BDEERN Cn1ncc(NC(=O)CCS)c1Cl ZINC000575592813 386357127 /nfs/dbraw/zinc/35/71/27/386357127.db2.gz OHVOBHUGWKQMJY-UHFFFAOYSA-N 0 0 219.697 1.332 10 30 BDEERN C=C[C@H](O)c1cc(Br)nn1C ZINC000575599273 386395974 /nfs/dbraw/zinc/39/59/74/386395974.db2.gz HFTQGJYOGLWCHK-LURJTMIESA-N 0 0 217.066 1.402 10 30 BDEERN Cn1nccc1CN[C@H]1CCC[C@@H]1C#N ZINC000061892031 386552984 /nfs/dbraw/zinc/55/29/84/386552984.db2.gz FIIWKQNVNXEZPP-KOLCDFICSA-N 0 0 204.277 1.202 10 30 BDEERN C=CCCOCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000123616803 386555540 /nfs/dbraw/zinc/55/55/40/386555540.db2.gz ZPQGBOVCIHKRFE-VHSXEESVSA-N 0 0 212.293 1.287 10 30 BDEERN COC(=O)Cc1c(F)cc([N+](=O)[O-])cc1C#N ZINC000575344705 386709125 /nfs/dbraw/zinc/70/91/25/386709125.db2.gz RAFPGHVSAZZNKR-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN C#CC[C@H](O)c1cc(Br)nn1C ZINC000575451592 386802079 /nfs/dbraw/zinc/80/20/79/386802079.db2.gz REFYLRMNXADAMJ-ZETCQYMHSA-N 0 0 229.077 1.239 10 30 BDEERN N#CCc1nccc(OC(F)(F)F)c1[N+](=O)[O-] ZINC000575375755 386802085 /nfs/dbraw/zinc/80/20/85/386802085.db2.gz NADWADPLFOORDR-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CCc1ccc(C#N)c(CO)c1CC(=O)OC ZINC000575386238 386925586 /nfs/dbraw/zinc/92/55/86/386925586.db2.gz GLOIPTLXHHYZFD-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)c1cc(CO)c(C#N)cc1CC ZINC000575386259 386947851 /nfs/dbraw/zinc/94/78/51/386947851.db2.gz JSJIMRRXIHTMGU-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C(=O)OC)c(C#N)c([N+](=O)[O-])c1 ZINC000575389036 386953548 /nfs/dbraw/zinc/95/35/48/386953548.db2.gz SBUCQRPRGAVPJS-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(F)c1C#N ZINC000575390029 386954530 /nfs/dbraw/zinc/95/45/30/386954530.db2.gz GYYUXGYBQZQPNX-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCc1ccc(C=O)c(C#N)c1CC(=O)OC ZINC000575387825 386957355 /nfs/dbraw/zinc/95/73/55/386957355.db2.gz WNRJGTOEDSNBJV-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1cc(C#N)cc(CC(=O)OC)c1C=O ZINC000575387885 386957545 /nfs/dbraw/zinc/95/75/45/386957545.db2.gz YREUVJAQIMUQOJ-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-] ZINC000575391252 386958789 /nfs/dbraw/zinc/95/87/89/386958789.db2.gz QTDLZOJPUFRBNF-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)c1c(C=O)ccc([N+](=O)[O-])c1C#N ZINC000575391230 386958888 /nfs/dbraw/zinc/95/88/88/386958888.db2.gz PUASJNKSJKGQSN-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)c1c(C#N)ccc(CO)c1C(F)F ZINC000575388027 386958957 /nfs/dbraw/zinc/95/89/57/386958957.db2.gz SHCBFSILYJLBFJ-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1C=O ZINC000575390821 386960171 /nfs/dbraw/zinc/96/01/71/386960171.db2.gz CTQNHBHFYJORKS-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1c(C=O)cc(C#N)cc1[N+](=O)[O-] ZINC000575391585 386961954 /nfs/dbraw/zinc/96/19/54/386961954.db2.gz WMHLGEXJCPSQDL-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)Cc1cc(C=O)cc(C#N)c1OC ZINC000575392461 386962021 /nfs/dbraw/zinc/96/20/21/386962021.db2.gz GGVZLMIWAXMIOI-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(C#N)c1C=O ZINC000575392567 386962501 /nfs/dbraw/zinc/96/25/01/386962501.db2.gz OYQAEMXWBOKDRB-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)Cc1c(C#N)ccc(OC)c1C=O ZINC000575392496 386962528 /nfs/dbraw/zinc/96/25/28/386962528.db2.gz ITJWZTCITFPDNR-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(C=O)c1OC ZINC000575392475 386962562 /nfs/dbraw/zinc/96/25/62/386962562.db2.gz HDFQZHIJTBSDPG-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)Cc1c(C#N)cc(C=O)cc1OC ZINC000575392512 386962628 /nfs/dbraw/zinc/96/26/28/386962628.db2.gz KNFWJYSNYCXPJO-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(C#N)c1C ZINC000575393673 386980611 /nfs/dbraw/zinc/98/06/11/386980611.db2.gz NJYHREOVSROWJQ-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(C#N)c1[N+](=O)[O-] ZINC000575394643 386998471 /nfs/dbraw/zinc/99/84/71/386998471.db2.gz QCJCUGSRQWYSSB-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(C)cc1[N+](=O)[O-] ZINC000575394607 386998679 /nfs/dbraw/zinc/99/86/79/386998679.db2.gz MSUKGGODTVZJRB-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)cc1CO ZINC000575386299 386948947 /nfs/dbraw/zinc/94/89/47/386948947.db2.gz PBKRPNYEPXKPPJ-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN COC(=O)Cc1cc(O)c(C#N)cc1C(F)F ZINC000575387468 386950084 /nfs/dbraw/zinc/95/00/84/386950084.db2.gz IBGCHRYQZCPVQB-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1ccc([N+](=O)[O-])c(C#N)c1C(=O)OC ZINC000575388763 386950942 /nfs/dbraw/zinc/95/09/42/386950942.db2.gz DHGTUTJLKJZAKW-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(OC)c1F ZINC000575390362 386951053 /nfs/dbraw/zinc/95/10/53/386951053.db2.gz DWOWOXBMMPFEQH-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCc1cc([N+](=O)[O-])cc(C#N)c1CC(=O)OC ZINC000575388724 386951066 /nfs/dbraw/zinc/95/10/66/386951066.db2.gz AQUMZSGJPAOYIR-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN C[S@@](=O)/N=C/c1ccc(O)c(F)c1 ZINC000575457662 387030567 /nfs/dbraw/zinc/03/05/67/387030567.db2.gz GJYZLYFVGWABHU-ZQNFCJTASA-N 0 0 201.222 1.244 10 30 BDEERN C=C=CC(=O)c1nn(C)cc1Br ZINC000575462591 387037690 /nfs/dbraw/zinc/03/76/90/387037690.db2.gz XFQFHUXYSYLHIG-UHFFFAOYSA-N 0 0 227.061 1.389 10 30 BDEERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1ccc(C#N)cc1 ZINC000295845841 387103912 /nfs/dbraw/zinc/10/39/12/387103912.db2.gz BHQXKEBWFCCGMQ-MFKMUULPSA-N 0 0 244.294 1.544 10 30 BDEERN N#CCc1cc(OC(F)F)c(CO)cc1C=O ZINC000575661623 387112460 /nfs/dbraw/zinc/11/24/60/387112460.db2.gz OGHHMVNOPDIFCM-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN CC(C)(C)/N=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536957076 387170733 /nfs/dbraw/zinc/17/07/33/387170733.db2.gz BINAWHAWUYQHJG-MBGMWABPSA-N 0 0 236.319 1.532 10 30 BDEERN COc1c(CNCC(C)(C)C#N)c(C)nn1C ZINC000168917880 387369230 /nfs/dbraw/zinc/36/92/30/387369230.db2.gz OSHQVGUEIUUIPA-UHFFFAOYSA-N 0 0 236.319 1.377 10 30 BDEERN CC(C)/N=C(/NN)c1occc1Br ZINC000575506337 387372805 /nfs/dbraw/zinc/37/28/05/387372805.db2.gz GCOWAIMHAWYTGU-UHFFFAOYSA-N 0 0 246.108 1.660 10 30 BDEERN COc1c(Br)cc(C#N)cc1CO ZINC000575602653 387373212 /nfs/dbraw/zinc/37/32/12/387373212.db2.gz SAFAIXMQCAFXER-UHFFFAOYSA-N 0 0 242.072 1.822 10 30 BDEERN Cc1ccccc1[C@H](C=O)C(=O)N(C)C ZINC000575602722 387373240 /nfs/dbraw/zinc/37/32/40/387373240.db2.gz UIBBYZWZIHFFIK-NSHDSACASA-N 0 0 205.257 1.366 10 30 BDEERN C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575496694 387336420 /nfs/dbraw/zinc/33/64/20/387336420.db2.gz OHUBWVJOIXMTLE-LDYMZIIASA-N 0 0 226.276 1.582 10 30 BDEERN CCOc1c(C#N)cc(OC)cc1OC ZINC000575671823 387341579 /nfs/dbraw/zinc/34/15/79/387341579.db2.gz OSYKXIPZUHICKM-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN Cc1nc(Cl)c(Cl)cc1C(=O)NO ZINC000575599220 387351700 /nfs/dbraw/zinc/35/17/00/387351700.db2.gz BVBULERGZLZHES-UHFFFAOYSA-N 0 0 221.043 1.816 10 30 BDEERN N#CCc1ccc(N)c(OC(F)F)c1O ZINC000575718019 387423503 /nfs/dbraw/zinc/42/35/03/387423503.db2.gz XNKCBGZJPJYATM-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1cc(O)c(Br)cc1N ZINC000575715046 387428853 /nfs/dbraw/zinc/42/88/53/387428853.db2.gz YPDQZHSLLKUKCJ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(Cl)ccc(N)c1[N+](=O)[O-] ZINC000575716224 387431653 /nfs/dbraw/zinc/43/16/53/387431653.db2.gz OMLMPGYIJWRYGD-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1c(N)cc(CC#N)cc1[N+](=O)[O-] ZINC000575717055 387434782 /nfs/dbraw/zinc/43/47/82/387434782.db2.gz PXPIVUREDVVPFK-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)c(O)c(OC(F)F)c1 ZINC000575717523 387436117 /nfs/dbraw/zinc/43/61/17/387436117.db2.gz RTCQQBGZIAJFLU-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CCOc1c(N)ccc([N+](=O)[O-])c1CC#N ZINC000575717628 387436149 /nfs/dbraw/zinc/43/61/49/387436149.db2.gz JPQXPCCFBMAFHB-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN N#Cc1c(N)cc(Br)cc1N ZINC000575720304 387441589 /nfs/dbraw/zinc/44/15/89/387441589.db2.gz UJRGMYCLSSNCBL-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN N#CCc1cc(N)c(C(F)(F)F)c(N)c1 ZINC000575721321 387443636 /nfs/dbraw/zinc/44/36/36/387443636.db2.gz KDNNSBFVZNMJPW-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN C=CCOc1nc(Cl)nc(Cl)n1 ZINC000002012875 387523327 /nfs/dbraw/zinc/52/33/27/387523327.db2.gz OSVAWQJNBLOEMP-UHFFFAOYSA-N 0 0 206.032 1.743 10 30 BDEERN C[C@](O)(C=O)c1ccc(F)c(Cl)c1 ZINC000575525018 387529705 /nfs/dbraw/zinc/52/97/05/387529705.db2.gz XFPUEOGVAWPYGK-VIFPVBQESA-N 0 0 202.612 1.886 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(C#N)c1 ZINC000052290277 387469030 /nfs/dbraw/zinc/46/90/30/387469030.db2.gz SNTYOQGHJBCYSG-KCJUWKMLSA-N 0 0 200.241 1.696 10 30 BDEERN C[C@H]1C[C@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000052290375 387469089 /nfs/dbraw/zinc/46/90/89/387469089.db2.gz YFGUZLRDURROQY-IMTBSYHQSA-N 0 0 218.216 1.682 10 30 BDEERN C[C@H](S)C(=O)N1CCC[C@@H](C)[C@H]1C ZINC000300212090 387649560 /nfs/dbraw/zinc/64/95/60/387649560.db2.gz PSOMDOOKSCMOQB-HLTSFMKQSA-N 0 0 201.335 1.952 10 30 BDEERN C[S@](=O)/N=C/c1cc(F)ccc1O ZINC000575574550 387752767 /nfs/dbraw/zinc/75/27/67/387752767.db2.gz ZIKVIDCEHJITMA-KADSFNECSA-N 0 0 201.222 1.244 10 30 BDEERN CCOc1cc(C#N)c([N+](=O)[O-])c(CC#N)c1 ZINC000575646505 387881532 /nfs/dbraw/zinc/88/15/32/387881532.db2.gz DWTJKWJYLSIOOI-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN Cc1nsc(NC2CN(C)C2)c1C#N ZINC000306314800 387964410 /nfs/dbraw/zinc/96/44/10/387964410.db2.gz QCJIXRYLWKRFHX-UHFFFAOYSA-N 0 0 208.290 1.049 10 30 BDEERN C[C@H](C(=O)N[C@H]1CCC[C@H]1C#N)C1CC1 ZINC000251550068 388346035 /nfs/dbraw/zinc/34/60/35/388346035.db2.gz LNHQAHUBEUXTSP-LSJOCFKGSA-N 0 0 206.289 1.841 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)N1CCN(CC#N)CC1 ZINC000230173411 388362765 /nfs/dbraw/zinc/36/27/65/388362765.db2.gz ZBUFZOVNOVLRBZ-RYUDHWBXSA-N 0 0 235.331 1.090 10 30 BDEERN CCc1ccc([N+](=O)[O-])c(C#N)c1CC(=O)OC ZINC000575388753 388471481 /nfs/dbraw/zinc/47/14/81/388471481.db2.gz CHVSVTZPZYSLTL-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN COC(=O)Cc1c(O)cc(C(F)F)cc1C#N ZINC000575387803 388471843 /nfs/dbraw/zinc/47/18/43/388471843.db2.gz OWOPLQZUPLCRRK-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1c(C#N)cc(CC(=O)OC)cc1[N+](=O)[O-] ZINC000575389042 388474723 /nfs/dbraw/zinc/47/47/23/388474723.db2.gz SMMVZFQHZFRYNA-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CC(=O)NCCCN(C)c1ccc(C#N)cc1F ZINC000301299673 388610737 /nfs/dbraw/zinc/61/07/37/388610737.db2.gz UJIDNTYQEDMUDC-UHFFFAOYSA-N 0 0 249.289 1.660 10 30 BDEERN CCOC(=O)Cc1cc(CO)cc(C#N)c1F ZINC000575390016 388570050 /nfs/dbraw/zinc/57/00/50/388570050.db2.gz CCNWUGNYPKYEHO-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN COC(=O)c1c(CC#N)cccc1[N+](=O)[O-] ZINC000113466080 388674674 /nfs/dbraw/zinc/67/46/74/388674674.db2.gz GIUSTWXHLCYDNQ-UHFFFAOYSA-N 0 0 220.184 1.447 10 30 BDEERN CCN(CC(=O)NC(C)C)c1ccc(C#N)nc1 ZINC000123999917 388738333 /nfs/dbraw/zinc/73/83/33/388738333.db2.gz FSLGWDAYPRXIEO-UHFFFAOYSA-N 0 0 246.314 1.304 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1O ZINC000227616934 388753978 /nfs/dbraw/zinc/75/39/78/388753978.db2.gz QHDYFTCLDRXDNK-LDYMZIIASA-N 0 0 246.266 1.520 10 30 BDEERN CC[C@@H](CC#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000226715334 388727867 /nfs/dbraw/zinc/72/78/67/388727867.db2.gz KLOBLLXDUCEIRJ-LPEHRKFASA-N 0 0 210.277 1.220 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C ZINC000252683574 388769368 /nfs/dbraw/zinc/76/93/68/388769368.db2.gz OQHVUYXBVJPKCK-ZJDVBMNYSA-N 0 0 210.277 1.074 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1[C@@H](C)[C@H](C)O[C@H]1C ZINC000252683572 388770197 /nfs/dbraw/zinc/77/01/97/388770197.db2.gz OQHVUYXBVJPKCK-MBGOZMDMSA-N 0 0 210.277 1.074 10 30 BDEERN S=C1N=NCN1N=Cc1ccc2c(c1)OCO2 ZINC000254593471 388842414 /nfs/dbraw/zinc/84/24/14/388842414.db2.gz NOYAZDZULKWWKW-UHFFFAOYSA-N 0 0 248.267 1.178 10 30 BDEERN CC[C@](C)(C#N)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000129828453 388871703 /nfs/dbraw/zinc/87/17/03/388871703.db2.gz JKCIPGLZZVRXBR-IQJOONFLSA-N 0 0 210.277 1.362 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000180464100 533490845 /nfs/dbraw/zinc/49/08/45/533490845.db2.gz OWGKEYSYWNLBIW-QWRGUYRKSA-N 0 0 226.320 1.771 10 30 BDEERN CC(C)[C@@H]1CN(c2nccc(C#N)n2)CCS1 ZINC000296918438 132221633 /nfs/dbraw/zinc/22/16/33/132221633.db2.gz ANECQRQOUHYSAB-NSHDSACASA-N 0 0 248.355 1.926 10 30 BDEERN N#Cc1ccccc1N1CCC(C(N)=O)CC1 ZINC000020076996 132329561 /nfs/dbraw/zinc/32/95/61/132329561.db2.gz HBJNBBXANFGOTA-UHFFFAOYSA-N 0 0 229.283 1.260 10 30 BDEERN N#CCCCN1CCN(c2ncccc2N)CC1 ZINC000035081374 132337710 /nfs/dbraw/zinc/33/77/10/132337710.db2.gz LGDLZNRYHGUKGL-UHFFFAOYSA-N 0 0 245.330 1.090 10 30 BDEERN C[C@@H]1CN(c2ccc(C#N)cc2N)[C@H](C)CO1 ZINC000035783646 132339618 /nfs/dbraw/zinc/33/96/18/132339618.db2.gz ZXUHWSKVVOWHDM-NXEZZACHSA-N 0 0 231.299 1.754 10 30 BDEERN C[C@@H](CN1CCCc2ccccc21)/C(N)=N/O ZINC000036678211 132342262 /nfs/dbraw/zinc/34/22/62/132342262.db2.gz UVHKNHFUNHYZEY-JTQLQIEISA-N 0 0 233.315 1.822 10 30 BDEERN Cc1cc(N2CC[C@@H](C)[C@@H](O)C2)c(C#N)c(C)n1 ZINC000221212826 132346918 /nfs/dbraw/zinc/34/69/18/132346918.db2.gz FYLSQIXMAPFFJS-OTYXRUKQSA-N 0 0 245.326 1.777 10 30 BDEERN CNC(=O)[C@H]1CCCCN1c1ccccc1C#N ZINC000042424987 132351660 /nfs/dbraw/zinc/35/16/60/132351660.db2.gz ZFANFBKWKZFGIO-CYBMUJFWSA-N 0 0 243.310 1.663 10 30 BDEERN C[C@@H](C/C(N)=N/O)N1CCCc2ccccc21 ZINC000048257818 132355164 /nfs/dbraw/zinc/35/51/64/132355164.db2.gz WRZFYBSODNEZNB-JTQLQIEISA-N 0 0 233.315 1.964 10 30 BDEERN Cc1cc([N+](=O)[O-])cnc1N1CCCC[C@H]1C=O ZINC000054268120 132363878 /nfs/dbraw/zinc/36/38/78/132363878.db2.gz MBQWSMKEORXROL-JTQLQIEISA-N 0 0 249.270 1.856 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1c1ccnc(C#N)c1 ZINC000061815104 132387233 /nfs/dbraw/zinc/38/72/33/132387233.db2.gz OZPZMAZONFOMAM-LBPRGKRZSA-N 0 0 244.298 1.058 10 30 BDEERN N#Cc1cnc(N2CCO[C@H]3CCCC[C@@H]32)cn1 ZINC000071178986 132391730 /nfs/dbraw/zinc/39/17/30/132391730.db2.gz MOWHLYLKPCCBGR-RYUDHWBXSA-N 0 0 244.298 1.496 10 30 BDEERN C[C@H]1C[C@H](C)CN(c2nccc(C#N)n2)C1 ZINC000231896129 132456155 /nfs/dbraw/zinc/45/61/55/132456155.db2.gz PNEPMLYTPQXZPC-UWVGGRQHSA-N 0 0 216.288 1.831 10 30 BDEERN C=CCNC(=O)N1CCC[C@@H](n2cc(C)cn2)C1 ZINC000111787871 133529912 /nfs/dbraw/zinc/52/99/12/133529912.db2.gz TZAYIHJZCZNIEZ-GFCCVEGCSA-N 0 0 248.330 1.724 10 30 BDEERN C=CCN(C)C(=O)C1CCC(C(=O)OC)CC1 ZINC000186126815 133675848 /nfs/dbraw/zinc/67/58/48/133675848.db2.gz XALWBAQOFSULRB-UHFFFAOYSA-N 0 0 239.315 1.610 10 30 BDEERN C[C@@H]1CCC[C@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000334685480 133721402 /nfs/dbraw/zinc/72/14/02/133721402.db2.gz HICVYWMUSWRZIN-MNOVXSKESA-N 0 0 244.360 1.740 10 30 BDEERN C[C@@H]1C[C@H](C)CN(S(=O)(=O)CCC#N)C1 ZINC000335911770 133989780 /nfs/dbraw/zinc/98/97/80/133989780.db2.gz ZKMJNRZVSHAOCU-AOOOYVTPSA-N 0 0 230.333 1.208 10 30 BDEERN CC(=O)c1c[nH]c(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000336027009 134057377 /nfs/dbraw/zinc/05/73/77/134057377.db2.gz CYDXTOCWSGSIMW-MWLCHTKSSA-N 0 0 245.282 1.639 10 30 BDEERN N#C[C@@H]1COCCN1C[C@@H]1CCCC1(F)F ZINC000336186933 134121558 /nfs/dbraw/zinc/12/15/58/134121558.db2.gz GGRANMDQJJRBTB-VHSXEESVSA-N 0 0 230.258 1.646 10 30 BDEERN C[C@@H]1SCCN(S(=O)(=O)CCC#N)[C@H]1C ZINC000336275978 134141840 /nfs/dbraw/zinc/14/18/40/134141840.db2.gz AALYVZLCHKGBJS-IUCAKERBSA-N 0 0 248.373 1.056 10 30 BDEERN Cc1cc(C(=O)N2CCN(C)[C@@H](C#N)C2)oc1C ZINC000336606305 134151173 /nfs/dbraw/zinc/15/11/73/134151173.db2.gz GAHZNQHYZIQMNB-NSHDSACASA-N 0 0 247.298 1.176 10 30 BDEERN COc1ncnc2c1CN(CCCCC#N)CC2 ZINC000171037463 134256578 /nfs/dbraw/zinc/25/65/78/134256578.db2.gz XVEWXSXBAADTQS-UHFFFAOYSA-N 0 0 246.314 1.537 10 30 BDEERN C[C@H](C#N)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000220292082 134301706 /nfs/dbraw/zinc/30/17/06/134301706.db2.gz GDDQZUIKCUXMHE-UTUOFQBUSA-N 0 0 208.305 1.525 10 30 BDEERN C=C(C)CN(C)C(=O)[C@@H]1CCCn2ccnc21 ZINC000180464850 134327454 /nfs/dbraw/zinc/32/74/54/134327454.db2.gz NTYCMJAUABCYRW-LLVKDONJSA-N 0 0 233.315 1.795 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000180464115 134327531 /nfs/dbraw/zinc/32/75/31/134327531.db2.gz OWGKEYSYWNLBIW-MNOVXSKESA-N 0 0 226.320 1.771 10 30 BDEERN C[C@@H](C#N)N1CCC(N2CCCCC2=O)CC1 ZINC000182021689 134341385 /nfs/dbraw/zinc/34/13/85/134341385.db2.gz ZCZYNWSGKTYHOJ-NSHDSACASA-N 0 0 235.331 1.375 10 30 BDEERN C[C@@H](C#N)N1CCO[C@H](c2cccc(O)c2)C1 ZINC000182033809 134341592 /nfs/dbraw/zinc/34/15/92/134341592.db2.gz KYPJXRWHZNEMGK-GWCFXTLKSA-N 0 0 232.283 1.678 10 30 BDEERN N#Cc1cc(F)ccc1CN1CC[C@H](CCO)C1 ZINC000227570743 134383236 /nfs/dbraw/zinc/38/32/36/134383236.db2.gz FXBIONXKADJRDF-LLVKDONJSA-N 0 0 248.301 1.902 10 30 BDEERN CCc1nc(C)cc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000408108294 134394343 /nfs/dbraw/zinc/39/43/43/134394343.db2.gz TXFLNYAQYPPCBU-MNOVXSKESA-N 0 0 230.315 1.874 10 30 BDEERN CCO[C@@H]1C[C@H](NCC#N)C12CCOCC2 ZINC000367016530 134597398 /nfs/dbraw/zinc/59/73/98/134597398.db2.gz QSZMUIRFMKZWHR-WDEREUQCSA-N 0 0 224.304 1.074 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCCC[C@@H]2O)CCCC1 ZINC000052010061 134694552 /nfs/dbraw/zinc/69/45/52/134694552.db2.gz YXWQHPATYPVOOG-MNOVXSKESA-N 0 0 236.315 1.490 10 30 BDEERN N#CCNc1cnc2cc(F)c(F)cc2n1 ZINC000302268828 134857641 /nfs/dbraw/zinc/85/76/41/134857641.db2.gz GIPQRYXWLQPXLD-UHFFFAOYSA-N 0 0 220.182 1.843 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@H]1CCC[C@@H]1O ZINC000253095849 135121250 /nfs/dbraw/zinc/12/12/50/135121250.db2.gz PPXDITBNTIWUIF-KKOKHZNYSA-N 0 0 208.305 1.524 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CCCSC1 ZINC000259693065 135143889 /nfs/dbraw/zinc/14/38/89/135143889.db2.gz CCBZMWCAUXNOTO-AXFHLTTASA-N 0 0 238.356 1.938 10 30 BDEERN C#CCNC(=O)N[C@H]1CCOc2ccccc21 ZINC000045113785 135227055 /nfs/dbraw/zinc/22/70/55/135227055.db2.gz HAPHRRFZEZKYCK-NSHDSACASA-N 0 0 230.267 1.443 10 30 BDEERN CN(CC1CC(O)C1)C(=O)C#Cc1ccccc1 ZINC000091499237 135490047 /nfs/dbraw/zinc/49/00/47/135490047.db2.gz GFHBTHGJDAESNH-UHFFFAOYSA-N 0 0 243.306 1.267 10 30 BDEERN C#CCCCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000192148745 135565393 /nfs/dbraw/zinc/56/53/93/135565393.db2.gz BQTUTVLRDNKQME-NSHDSACASA-N 0 0 246.314 1.341 10 30 BDEERN Cc1cc(N2CCCC[C@@H]2C=O)ccn1 ZINC000229587973 397767821 /nfs/dbraw/zinc/76/78/21/397767821.db2.gz BZTNMENVUYBZAV-GFCCVEGCSA-N 0 0 204.273 1.948 10 30 BDEERN N#Cc1cccc([C@H]2COCCN(C(N)=O)C2)c1 ZINC000616662643 397914995 /nfs/dbraw/zinc/91/49/95/397914995.db2.gz CWHHNVCWDLYJEY-GFCCVEGCSA-N 0 0 245.282 1.053 10 30 BDEERN C[C@H]([C@H](N)C#N)n1cc(Br)cn1 ZINC000575510019 397970347 /nfs/dbraw/zinc/97/03/47/397970347.db2.gz SOURGCBWKSKJGQ-IYSWYEEDSA-N 0 0 229.081 1.057 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CCCSC1 ZINC000259693075 397988846 /nfs/dbraw/zinc/98/88/46/397988846.db2.gz CCBZMWCAUXNOTO-HBNTYKKESA-N 0 0 238.356 1.938 10 30 BDEERN O=C1C=C[C@@H](O)O[C@H]1Cc1ccccc1 ZINC000584624806 398079615 /nfs/dbraw/zinc/07/96/15/398079615.db2.gz UQDGWJAWRSAOPL-RYUDHWBXSA-N 0 0 204.225 1.072 10 30 BDEERN CC[C@H](C#N)[S@](=O)c1ccccc1N ZINC000043554127 171220374 /nfs/dbraw/zinc/22/03/74/171220374.db2.gz LOGJJIVULQJEDU-XLKFXECMSA-N 0 0 208.286 1.679 10 30 BDEERN CON=C(NO)c1ccc(OC)cc1C ZINC000584647775 398080812 /nfs/dbraw/zinc/08/08/12/398080812.db2.gz YXPLZJVGGVRJHH-UHFFFAOYSA-N 0 0 210.233 1.290 10 30 BDEERN Cc1nn(C)c(C)c1CN[C@H]1CCC[C@H]1C#N ZINC000061891645 398107914 /nfs/dbraw/zinc/10/79/14/398107914.db2.gz GHDNVGZMVZDVPO-AAEUAGOBSA-N 0 0 232.331 1.819 10 30 BDEERN CC1(C)CCN(C(=O)C#CBr)CC1 ZINC000307362322 398097616 /nfs/dbraw/zinc/09/76/16/398097616.db2.gz IJKOUJFJBZGSED-UHFFFAOYSA-N 0 0 244.132 1.991 10 30 BDEERN C=C[C@@H](C(=O)[O-])N(C)Cc1ccoc1C ZINC000301047342 487572219 /nfs/dbraw/zinc/57/22/19/487572219.db2.gz PJWJTGDNFNJDDN-JTQLQIEISA-N 0 0 209.245 1.659 10 30 BDEERN N#Cc1ncn(-c2ncnc3c2CCCCC3)n1 ZINC000094888485 322902242 /nfs/dbraw/zinc/90/22/42/322902242.db2.gz QTVUKDCLCFMWOX-UHFFFAOYSA-N 0 0 240.270 1.198 10 30 BDEERN C#CCNC(=O)[C@@H](C)Sc1ccccc1N ZINC000020422205 166182339 /nfs/dbraw/zinc/18/23/39/166182339.db2.gz VWSKRYSHYKOZNF-SECBINFHSA-N 0 0 234.324 1.499 10 30 BDEERN C#CC[NH2+]C1(C(=O)[O-])CCCCCCC1 ZINC000041731125 166186811 /nfs/dbraw/zinc/18/68/11/166186811.db2.gz PSVZCAVBLATQRF-UHFFFAOYSA-N 0 0 209.289 1.777 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc(O)c(Cl)c1 ZINC000051963246 166191034 /nfs/dbraw/zinc/19/10/34/166191034.db2.gz OWLRPUMNFCPFPH-JTQLQIEISA-N 0 0 220.659 1.833 10 30 BDEERN C#CCN[C@H](C#N)c1ccc(O)c(OC)c1 ZINC000051962909 166192903 /nfs/dbraw/zinc/19/29/03/166192903.db2.gz VUYMPBRCXSTXHJ-SNVBAGLBSA-N 0 0 216.240 1.188 10 30 BDEERN C#Cc1cccc(NCc2nnc(C)n2C)c1 ZINC000035695736 166223943 /nfs/dbraw/zinc/22/39/43/166223943.db2.gz NQBXFFYYCUJVOX-UHFFFAOYSA-N 0 0 226.283 1.717 10 30 BDEERN C=CCN(C(=O)[C@H]1CSCN1)C1CCCC1 ZINC000037817626 166312538 /nfs/dbraw/zinc/31/25/38/166312538.db2.gz WFBVPARJQGTDCF-LLVKDONJSA-N 0 0 240.372 1.606 10 30 BDEERN C=CCNC(=O)CNc1ccccc1F ZINC000032011925 166371082 /nfs/dbraw/zinc/37/10/82/166371082.db2.gz DOBBTNBNKCHEEL-UHFFFAOYSA-N 0 0 208.236 1.540 10 30 BDEERN C=CCNC(=O)COc1ccccc1[C@@H](C)O ZINC000035627179 166372924 /nfs/dbraw/zinc/37/29/24/166372924.db2.gz PUKIJTDHNKDSIQ-SNVBAGLBSA-N 0 0 235.283 1.421 10 30 BDEERN C=CCNC(=O)COc1ccccc1[C@H](C)O ZINC000035627178 166373195 /nfs/dbraw/zinc/37/31/95/166373195.db2.gz PUKIJTDHNKDSIQ-JTQLQIEISA-N 0 0 235.283 1.421 10 30 BDEERN C=CCNC(=O)[C@@H](C)Oc1ccccc1C=O ZINC000020310725 166384297 /nfs/dbraw/zinc/38/42/97/166384297.db2.gz UMOZGDXIADBZLD-SNVBAGLBSA-N 0 0 233.267 1.569 10 30 BDEERN CC(C)(C)NC(=O)c1ccc(/C(N)=N/O)cc1 ZINC000036929637 166625088 /nfs/dbraw/zinc/62/50/88/166625088.db2.gz PYLPMXLBQRAIDK-UHFFFAOYSA-N 0 0 235.287 1.309 10 30 BDEERN CC(C)CNC(=O)COc1ccc(CC#N)cc1 ZINC000019440270 166985322 /nfs/dbraw/zinc/98/53/22/166985322.db2.gz YZXLBXKGQLQRPE-UHFFFAOYSA-N 0 0 246.310 1.904 10 30 BDEERN CC(CCOS(C)(=O)=O)=C(F)F ZINC000039115554 167805325 /nfs/dbraw/zinc/80/53/25/167805325.db2.gz GXWFVQARKJCEKZ-UHFFFAOYSA-N 0 0 200.206 1.523 10 30 BDEERN C=CC[C@@H]1CCC[N@@H+]([C@H](C=C)C(=O)[O-])C1 ZINC000656759344 411354327 /nfs/dbraw/zinc/35/43/27/411354327.db2.gz DCBHJHHNCQHPJF-GHMZBOCLSA-N 0 0 209.289 1.914 10 30 BDEERN CC1=NN(C)[C@@H](Oc2ccccc2)/C1=N/O ZINC000100082579 168133580 /nfs/dbraw/zinc/13/35/80/168133580.db2.gz LSSBYVREACNJMI-CDDSVFCYSA-N 0 0 219.244 1.543 10 30 BDEERN CC1CCC(OCC/C(N)=N/O)CC1 ZINC000019428867 168168108 /nfs/dbraw/zinc/16/81/08/168168108.db2.gz VRFPNZRFRHTJGW-UHFFFAOYSA-N 0 0 200.282 1.718 10 30 BDEERN CCN(CCO)C(=O)[C@@H](C#N)c1ccccc1 ZINC000061614648 169849818 /nfs/dbraw/zinc/84/98/18/169849818.db2.gz QYRAJBROXSUFJM-LBPRGKRZSA-N 0 0 232.283 1.135 10 30 BDEERN CCNC(=O)COc1ccccc1/C(C)=N/O ZINC000019519262 170068825 /nfs/dbraw/zinc/06/88/25/170068825.db2.gz QBXWRTJSCCNGGW-NTEUORMPSA-N 0 0 236.271 1.400 10 30 BDEERN CCNC(=O)N(C)Cc1cccc(C#CCO)c1 ZINC000049589917 170071996 /nfs/dbraw/zinc/07/19/96/170071996.db2.gz HGBHCQSJHXOXKP-UHFFFAOYSA-N 0 0 246.310 1.192 10 30 BDEERN CCNC(=O)[C@H](C)N[C@H](CC#N)c1ccccc1 ZINC000055018023 170095667 /nfs/dbraw/zinc/09/56/67/170095667.db2.gz NFXBNKJNNWEXMF-WCQYABFASA-N 0 0 245.326 1.756 10 30 BDEERN CCN[C@@H](C#N)c1ccc2c(c1)CCO2 ZINC000037363930 170137671 /nfs/dbraw/zinc/13/76/71/170137671.db2.gz XNPXOMUFIGYPSE-NSHDSACASA-N 0 0 202.257 1.796 10 30 BDEERN CCN[C@@]1(C#N)COc2cc(O)ccc21 ZINC000020379291 170155097 /nfs/dbraw/zinc/15/50/97/170155097.db2.gz XCBSQAACBXBFCE-NSHDSACASA-N 0 0 204.229 1.113 10 30 BDEERN CCOC(=O)N=C1NCC(c2ccccc2)CN1 ZINC000027760217 170240744 /nfs/dbraw/zinc/24/07/44/170240744.db2.gz VGJBVNUSYWXMHD-UHFFFAOYSA-N 0 0 247.298 1.476 10 30 BDEERN CCOC(=O)[C@@H](C=O)Cc1ccc(C)nc1 ZINC000033606263 170250398 /nfs/dbraw/zinc/25/03/98/170250398.db2.gz IIOWETJNAPDAGC-LLVKDONJSA-N 0 0 221.256 1.311 10 30 BDEERN CCOC(=O)[C@]1(CCc2ccccc2)CO1 ZINC000040617373 170286074 /nfs/dbraw/zinc/28/60/74/170286074.db2.gz FMBQPYLGRUOWBQ-ZDUSSCGKSA-N 0 0 220.268 1.951 10 30 BDEERN CCOC(=O)c1cnn(-c2ccccn2)c1C#N ZINC000066349368 170303611 /nfs/dbraw/zinc/30/36/11/170303611.db2.gz HVBSFBWQHVGWCC-UHFFFAOYSA-N 0 0 242.238 1.316 10 30 BDEERN CCOc1nc(N)nc(SC)c1C#N ZINC000059289459 170602836 /nfs/dbraw/zinc/60/28/36/170602836.db2.gz FZEBGUBROCAPES-UHFFFAOYSA-N 0 0 210.262 1.051 10 30 BDEERN C=CCS(=O)(=O)N(C)C[C@@H]1C[C@H]2C[C@H]2C1 ZINC000664029683 411819186 /nfs/dbraw/zinc/81/91/86/411819186.db2.gz MIDIKBZBTSMSQS-JGPRNRPPSA-N 0 0 229.345 1.480 10 30 BDEERN CC[C@@H](CC#N)NC(=O)c1cccc(N)c1 ZINC000054179958 170811690 /nfs/dbraw/zinc/81/16/90/170811690.db2.gz MBTSKZJTVLOCGP-NSHDSACASA-N 0 0 217.272 1.691 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1OC ZINC000050374287 171218713 /nfs/dbraw/zinc/21/87/13/171218713.db2.gz LEGKYYBZTRANAY-BBBLOLIVSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@H](C#N)Oc1ccc(N)cc1C#N ZINC000043538537 171219033 /nfs/dbraw/zinc/21/90/33/171219033.db2.gz SINSOKQGFWKECW-SNVBAGLBSA-N 0 0 201.229 1.821 10 30 BDEERN CC[C@H](C)CN(C)c1nccnc1/C(N)=N/O ZINC000054381249 171276051 /nfs/dbraw/zinc/27/60/51/171276051.db2.gz WZSMNMDAYWRILB-QMMMGPOBSA-N 0 0 237.307 1.053 10 30 BDEERN CN(C)/C=N/C(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000197181522 172351756 /nfs/dbraw/zinc/35/17/56/172351756.db2.gz LUMZURMIPNGOKG-CLDKFBCISA-N 0 0 223.345 1.415 10 30 BDEERN CN(C)C(=O)CCNc1ccc(F)cc1C#N ZINC000111613664 172361834 /nfs/dbraw/zinc/36/18/34/172361834.db2.gz ZIXIBAPLKMWYPJ-UHFFFAOYSA-N 0 0 235.262 1.588 10 30 BDEERN CN(C)C(=O)CNc1ccccc1C#N ZINC000058486959 172371423 /nfs/dbraw/zinc/37/14/23/172371423.db2.gz MOGFGYJDLKLQBU-UHFFFAOYSA-N 0 0 203.245 1.058 10 30 BDEERN CN(C[C@]1(C=O)CCOC1)c1cccc(F)c1 ZINC000051178862 172835895 /nfs/dbraw/zinc/83/58/95/172835895.db2.gz NJOVXUQOTDLTPP-ZDUSSCGKSA-N 0 0 237.274 1.868 10 30 BDEERN CN1CCN(/N=C/c2ccc(C#N)cc2)CC1 ZINC000003225507 173063703 /nfs/dbraw/zinc/06/37/03/173063703.db2.gz CQXFPCOFPGWZQN-RVDMUPIBSA-N 0 0 228.299 1.140 10 30 BDEERN CN1CC[C@@](C#N)(Nc2ccccc2)C1 ZINC000061990860 173136855 /nfs/dbraw/zinc/13/68/55/173136855.db2.gz QKCCMBPYRSGQCO-LBPRGKRZSA-N 0 0 201.273 1.696 10 30 BDEERN CN1CC[C@](C#N)(NCc2ccccc2)C1 ZINC000061990929 173163124 /nfs/dbraw/zinc/16/31/24/173163124.db2.gz ZDRNSSLEXFRARM-CYBMUJFWSA-N 0 0 215.300 1.374 10 30 BDEERN CNC(=O)CN(C)[C@H]1CCCCC[C@@H]1C#N ZINC000037270597 173271451 /nfs/dbraw/zinc/27/14/51/173271451.db2.gz OHFQDEWVQRZRSF-MNOVXSKESA-N 0 0 223.320 1.137 10 30 BDEERN CNC(=O)[C@H](C)Nc1cc(Cl)ccc1C#N ZINC000062785388 173303876 /nfs/dbraw/zinc/30/38/76/173303876.db2.gz MAGOXKDEGSNHME-ZETCQYMHSA-N 0 0 237.690 1.758 10 30 BDEERN CN[C@@H](C#N)c1cc(OC)cc(OC)c1 ZINC000020377843 173410552 /nfs/dbraw/zinc/41/05/52/173410552.db2.gz GGALIBRWCDBVJN-NSHDSACASA-N 0 0 206.245 1.488 10 30 BDEERN CN[C@](C)(C#N)Cn1ncc2ccccc21 ZINC000050527839 173470005 /nfs/dbraw/zinc/47/00/05/173470005.db2.gz GGRGRGONTAOTDG-GFCCVEGCSA-N 0 0 214.272 1.538 10 30 BDEERN COC(=O)CN[C@@H]1CCCCC[C@H]1C#N ZINC000054822909 173607539 /nfs/dbraw/zinc/60/75/39/173607539.db2.gz XYPXNNJRQUBXII-VHSXEESVSA-N 0 0 210.277 1.221 10 30 BDEERN COC(=O)N[C@H](C)c1cccc(C#CCO)c1 ZINC000049589941 173661248 /nfs/dbraw/zinc/66/12/48/173661248.db2.gz JHZYDAAWZOPKML-SNVBAGLBSA-N 0 0 233.267 1.447 10 30 BDEERN COCC(=O)Nc1ccc(/C(C)=N/O)cc1 ZINC000019510296 174058452 /nfs/dbraw/zinc/05/84/52/174058452.db2.gz IOSUQUFTPLMPQF-MDWZMJQESA-N 0 0 222.244 1.470 10 30 BDEERN COCCCN[C@@H](C#N)c1ccccn1 ZINC000019985431 174249607 /nfs/dbraw/zinc/24/96/07/174249607.db2.gz XCVQLCOPZRUOCZ-NSHDSACASA-N 0 0 205.261 1.272 10 30 BDEERN COCCCN[C@H](C#N)c1cccnc1 ZINC000019985882 174250484 /nfs/dbraw/zinc/25/04/84/174250484.db2.gz UWGPDWVRXOLJFC-LLVKDONJSA-N 0 0 205.261 1.272 10 30 BDEERN COCCCOCc1ccc(C#CCO)cc1 ZINC000049619765 174255475 /nfs/dbraw/zinc/25/54/75/174255475.db2.gz SMNJVEHXUJLAGS-UHFFFAOYSA-N 0 0 234.295 1.584 10 30 BDEERN COCCN(CCC#N)c1ccc(N)cc1 ZINC000070844184 174289672 /nfs/dbraw/zinc/28/96/72/174289672.db2.gz DFTJKZXETFZIMF-UHFFFAOYSA-N 0 0 219.288 1.635 10 30 BDEERN COC[C@H](O)CN(C)c1cccc(F)c1C#N ZINC000060378748 174591336 /nfs/dbraw/zinc/59/13/36/174591336.db2.gz MQIHCHWGUZNOEQ-SECBINFHSA-N 0 0 238.262 1.141 10 30 BDEERN COc1cc(OC[C@H]2CO2)cc(OC)c1OC ZINC000038171471 175012651 /nfs/dbraw/zinc/01/26/51/175012651.db2.gz DMPSZPVEKHHIBR-VIFPVBQESA-N 0 0 240.255 1.490 10 30 BDEERN COc1ccc(N2C[C@@H](C#N)CC2=O)c(OC)c1 ZINC000011894360 175139809 /nfs/dbraw/zinc/13/98/09/175139809.db2.gz ZWZXPRUCVOKVPZ-SECBINFHSA-N 0 0 246.266 1.580 10 30 BDEERN COc1ccc(OC)c(N2C[C@@H](C#N)CC2=O)c1 ZINC000011894352 175166265 /nfs/dbraw/zinc/16/62/65/175166265.db2.gz IQXFASHQMIIPDV-SECBINFHSA-N 0 0 246.266 1.580 10 30 BDEERN COc1ccc(OC)c([C@@H](C#N)N(C)C)c1 ZINC000019934722 175167001 /nfs/dbraw/zinc/16/70/01/175167001.db2.gz GXAQSQPWUKTYSY-LLVKDONJSA-N 0 0 220.272 1.830 10 30 BDEERN COc1cccc(OC)c1OCC/C(N)=N/O ZINC000019502506 175281471 /nfs/dbraw/zinc/28/14/71/175281471.db2.gz WDUSLJCXEIZSQR-UHFFFAOYSA-N 0 0 240.259 1.219 10 30 BDEERN COc1cccc(OC)c1OCC[C@H](N)C#N ZINC000019666730 175282753 /nfs/dbraw/zinc/28/27/53/175282753.db2.gz GWSJZGYTIOOOTJ-VIFPVBQESA-N 0 0 236.271 1.324 10 30 BDEERN CS(=O)(=O)OC[C@H]1CCC(F)(F)C1 ZINC000216712916 175433706 /nfs/dbraw/zinc/43/37/06/175433706.db2.gz DLQPBMXHHDMBCA-LURJTMIESA-N 0 0 214.233 1.398 10 30 BDEERN C[C@@H](OC[C@H]1CO1)[C@@H]1COc2ccccc2O1 ZINC000022113831 176003438 /nfs/dbraw/zinc/00/34/38/176003438.db2.gz JZEPVDSEIKKIGE-NRUUGDAUSA-N 0 0 236.267 1.630 10 30 BDEERN C[C@@H]1CCc2cc(C#N)c(=O)[nH]c2[C@@H]1C ZINC000049812434 176239139 /nfs/dbraw/zinc/23/91/39/176239139.db2.gz SJJARFAHUJNCMQ-HTQZYQBOSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@H]1CN(c2nccc(C#N)n2)C[C@H]1C ZINC000231903402 176320939 /nfs/dbraw/zinc/32/09/39/176320939.db2.gz HQPSIGQQERNQCI-DTORHVGOSA-N 0 0 202.261 1.440 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)N1CCN(C(C)(C)C#N)CC1 ZINC000070139296 176385907 /nfs/dbraw/zinc/38/59/07/176385907.db2.gz QJXODCUOQDQJHB-MNOVXSKESA-N 0 0 235.331 1.089 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000149968888 176474626 /nfs/dbraw/zinc/47/46/26/176474626.db2.gz IQVAJKLMVKNUIB-XVKPBYJWSA-N 0 0 248.242 1.451 10 30 BDEERN C[C@H](/C(N)=N/O)N(C)C(=O)C1CCCCCC1 ZINC000053716193 176550385 /nfs/dbraw/zinc/55/03/85/176550385.db2.gz VODBWMJNHRAABR-SECBINFHSA-N 0 0 241.335 1.550 10 30 BDEERN C[C@H](C#N)N1C(=O)CC2(CCCCCC2)C1=O ZINC000040222429 176554345 /nfs/dbraw/zinc/55/43/45/176554345.db2.gz ZUSROVIOKFSNKM-SNVBAGLBSA-N 0 0 234.299 1.998 10 30 BDEERN C[C@H](SC[C@H](O)CO)c1ccc(C#N)cc1 ZINC000177416607 177027775 /nfs/dbraw/zinc/02/77/75/177027775.db2.gz GYFFYJHEMNOQSF-JOYOIKCWSA-N 0 0 237.324 1.706 10 30 BDEERN C[C@H]1CCCN1C(=O)c1ccccc1C#CCO ZINC000037912540 177107983 /nfs/dbraw/zinc/10/79/83/177107983.db2.gz ULJIBYHMWBZQGR-LBPRGKRZSA-N 0 0 243.306 1.655 10 30 BDEERN C[C@H]1CC[C@@H](C#N)[C@H](N2CCNC(=O)CC2)C1 ZINC000062100464 177180197 /nfs/dbraw/zinc/18/01/97/177180197.db2.gz BSZWSCSFIJOVGZ-SDDRHHMPSA-N 0 0 235.331 1.137 10 30 BDEERN C[C@H]1CCc2cc(C#N)c(=O)[nH]c2[C@H]1C ZINC000049812437 177209296 /nfs/dbraw/zinc/20/92/96/177209296.db2.gz SJJARFAHUJNCMQ-YUMQZZPRSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000104147412 177346474 /nfs/dbraw/zinc/34/64/74/177346474.db2.gz HYVOUHSHBDXFPE-CABZTGNLSA-N 0 0 214.268 1.625 10 30 BDEERN C[C@H]1NC(=O)CC[C@H]1Nc1ccc(F)cc1C#N ZINC000281761535 177394470 /nfs/dbraw/zinc/39/44/70/177394470.db2.gz YUEAUCHYGPWKQN-LDYMZIIASA-N 0 0 247.273 1.776 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@H](O)CC[C@H]1C ZINC000399199245 262779115 /nfs/dbraw/zinc/77/91/15/262779115.db2.gz MUJCFMBCEHTBGM-CKYFFXLPSA-N 0 0 224.304 1.298 10 30 BDEERN C=CCOc1ccccc1/C=N\NC(N)=S ZINC000033754199 322900284 /nfs/dbraw/zinc/90/02/84/322900284.db2.gz GSHZWJCRVYNISZ-JYRVWZFOSA-N 0 0 235.312 1.419 10 30 BDEERN Cc1cnc(-c2cccc(C#N)c2)c(=O)[nH]1 ZINC000536958187 323969244 /nfs/dbraw/zinc/96/92/44/323969244.db2.gz GCJZVFAYIZOACM-UHFFFAOYSA-N 0 0 211.224 1.617 10 30 BDEERN CC[C@]1(C)C[C@H]1C(=O)N1CCO[C@@H](C#N)C1 ZINC000246518096 325570148 /nfs/dbraw/zinc/57/01/48/325570148.db2.gz KJBXEQFMMAJSIZ-JBLDHEPKSA-N 0 0 222.288 1.174 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ncccc1O ZINC000408334239 488071440 /nfs/dbraw/zinc/07/14/40/488071440.db2.gz MSNURJOPEFMWKB-BDAKNGLRSA-N 0 0 231.255 1.209 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCCC[C@H]2OC ZINC000300214950 582497530 /nfs/dbraw/zinc/49/75/30/582497530.db2.gz ZUUQJDMELWZNMV-YWVKMMECSA-N 0 0 214.261 1.276 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@H]1CCCO[C@@H]1C ZINC000191880845 534343791 /nfs/dbraw/zinc/34/37/91/534343791.db2.gz FFNOXMHNMLSQIC-AXFHLTTASA-N 0 0 211.305 1.882 10 30 BDEERN C=CCN1CCN(c2nccnc2Cl)CC1 ZINC000138546466 518867157 /nfs/dbraw/zinc/86/71/57/518867157.db2.gz VXZHKXVECDYAFQ-UHFFFAOYSA-N 0 0 238.722 1.438 10 30 BDEERN COc1c(C#N)ccc(CC=O)c1Cl ZINC000144439201 521777653 /nfs/dbraw/zinc/77/76/53/521777653.db2.gz DNADYNZKFMAYSO-UHFFFAOYSA-N 0 0 209.632 1.962 10 30 BDEERN COC(=O)c1ccc(CC=O)cc1C#N ZINC000146137298 521993560 /nfs/dbraw/zinc/99/35/60/521993560.db2.gz UOPSJQLANAHJPL-UHFFFAOYSA-N 0 0 203.197 1.086 10 30 BDEERN COC(=O)[C@@H]1CC(=NO)c2ccccc21 ZINC000242592204 523669949 /nfs/dbraw/zinc/66/99/49/523669949.db2.gz OMGZOHFJDXEXSS-SECBINFHSA-N 0 0 205.213 1.525 10 30 BDEERN C=CCN(CCO)c1ncncc1Cl ZINC000163712917 534833463 /nfs/dbraw/zinc/83/34/63/534833463.db2.gz HHLVCUFXQOTZIF-UHFFFAOYSA-N 0 0 213.668 1.115 10 30 BDEERN C[C@H](NC(=O)OC(C)(C)C)[C@]1(C)CO1 ZINC000072207789 525124882 /nfs/dbraw/zinc/12/48/82/525124882.db2.gz CAOPVAKDLCTTOX-XVKPBYJWSA-N 0 0 201.266 1.689 10 30 BDEERN C=CCN1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000105892415 534849705 /nfs/dbraw/zinc/84/97/05/534849705.db2.gz HLEAIESQBOOIJV-LBPRGKRZSA-N 0 0 221.304 1.078 10 30 BDEERN C#CCNC1(c2noc(C3CC3)n2)CCCC1 ZINC000173710454 527044663 /nfs/dbraw/zinc/04/46/63/527044663.db2.gz BYIGVBWZLWOYBW-UHFFFAOYSA-N 0 0 231.299 1.939 10 30 BDEERN O=S1(=O)C[C@H](S)[C@@H](Oc2ccccc2)C1 ZINC000334163264 527315670 /nfs/dbraw/zinc/31/56/70/527315670.db2.gz YFYFTRFFLLHQLO-UWVGGRQHSA-N 0 0 244.337 1.161 10 30 BDEERN CC(C)(C#N)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077208318 534971628 /nfs/dbraw/zinc/97/16/28/534971628.db2.gz CWHMBHKYWAFQMT-UWVGGRQHSA-N 0 0 224.304 1.203 10 30 BDEERN CCCc1cc(N2CCC[C@H](C=O)C2)ncn1 ZINC000054268876 535397502 /nfs/dbraw/zinc/39/75/02/535397502.db2.gz TWZVSBNPVAMMBV-NSHDSACASA-N 0 0 233.315 1.844 10 30 BDEERN CCCc1noc(-c2cc(C#N)c[nH]2)n1 ZINC000225299551 535552396 /nfs/dbraw/zinc/55/23/96/535552396.db2.gz KMXYHNWXYQBMDM-UHFFFAOYSA-N 0 0 202.217 1.889 10 30 BDEERN CC[C@H](N[C@H]1CCC[C@H]1C#N)C(=O)OC ZINC000252717899 535946004 /nfs/dbraw/zinc/94/60/04/535946004.db2.gz CNAOXZGQRCDYAE-GUBZILKMSA-N 0 0 210.277 1.220 10 30 BDEERN CC(=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C ZINC000015169273 560229002 /nfs/dbraw/zinc/22/90/02/560229002.db2.gz VYKLRWGPNUVKNC-IRIVYCKASA-N 0 0 224.300 1.840 10 30 biogenic,in-vitro BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@@H]2C(=O)OC ZINC000227520321 566466734 /nfs/dbraw/zinc/46/67/34/566466734.db2.gz CHGYMSYWQDAZBO-FXPVBKGRSA-N 0 0 214.261 1.276 10 30 BDEERN C=CCOCn1ncc2ccc(N)cc21 ZINC000707358772 582964793 /nfs/dbraw/zinc/96/47/93/582964793.db2.gz YPEFQAUYGKIFMU-UHFFFAOYSA-N 0 0 203.245 1.779 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]12CCc1ccccc12 ZINC000234596036 582461130 /nfs/dbraw/zinc/46/11/30/582461130.db2.gz SICSOLUTLDSICO-NEPJUHHUSA-N 0 0 238.670 1.966 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]12CCO[C@@H](C(C)C)C2 ZINC000234600374 582461899 /nfs/dbraw/zinc/46/18/99/582461899.db2.gz CCCJPENHCKNDTN-MIMYLULJSA-N 0 0 248.706 1.699 10 30 BDEERN C[C@H](S)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000757163335 582545004 /nfs/dbraw/zinc/54/50/04/582545004.db2.gz ODELRUQVMNXWHL-DTWKUNHWSA-N 0 0 247.360 1.941 10 30 BDEERN CC#CCNc1nc(C)ncc1C(=O)OC ZINC000300855593 585699349 /nfs/dbraw/zinc/69/93/49/585699349.db2.gz IGCHXQGCKLEUIK-UHFFFAOYSA-N 0 0 219.244 1.007 10 30 BDEERN CCCn1cc(COS(C)(=O)=O)c(C)n1 ZINC000757194122 586436564 /nfs/dbraw/zinc/43/65/64/586436564.db2.gz ACOKFBXKNUXLRM-UHFFFAOYSA-N 0 0 232.305 1.078 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccc(Cl)nc1 ZINC000119203224 589250141 /nfs/dbraw/zinc/25/01/41/589250141.db2.gz JVIHQGBQTPKOGA-RYEJSQLPSA-N 0 0 235.674 1.776 10 30 BDEERN C#CCCCCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000119592948 589310873 /nfs/dbraw/zinc/31/08/73/589310873.db2.gz DUJRRALKCDODJR-NWDGAFQWSA-N 0 0 223.316 1.864 10 30 BDEERN CC(=O)[C@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000129590370 591330739 /nfs/dbraw/zinc/33/07/39/591330739.db2.gz IJYUWEKAAJQMAY-NSHDSACASA-N 0 0 229.283 1.759 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000129590123 591330801 /nfs/dbraw/zinc/33/08/01/591330801.db2.gz IJYUWEKAAJQMAY-LLVKDONJSA-N 0 0 229.283 1.759 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cccc(F)n1 ZINC000131256878 591578589 /nfs/dbraw/zinc/57/85/89/591578589.db2.gz ZWHAKIHBVMFQGZ-DTWKUNHWSA-N 0 0 233.246 1.643 10 30 BDEERN C#CCCCCC(=O)N1CC[C@@H](CCO)C1 ZINC000222962634 592513421 /nfs/dbraw/zinc/51/34/21/592513421.db2.gz RWPRCHFUQPMREP-LBPRGKRZSA-N 0 0 223.316 1.411 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@H](C)CC#N ZINC000300630970 592516388 /nfs/dbraw/zinc/51/63/88/592516388.db2.gz OZROGECGZOQSKZ-VWYCJHECSA-N 0 0 224.304 1.562 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C#N)C(C)C ZINC000300609074 592516390 /nfs/dbraw/zinc/51/63/90/592516390.db2.gz FELJIZWTBHHWKZ-AXFHLTTASA-N 0 0 224.304 1.466 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000300665939 592517527 /nfs/dbraw/zinc/51/75/27/592517527.db2.gz ZISGXMXTSNQXDP-BJDJZHNGSA-N 0 0 236.315 1.610 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)N1CCCCC1 ZINC000091969237 632748705 /nfs/dbraw/zinc/74/87/05/632748705.db2.gz QZGODCOGXNRPPE-QWRGUYRKSA-N 0 0 221.304 1.874 10 30 BDEERN COc1c(C)cc(C(=O)N[C@H](C)C#N)cc1C ZINC000179873748 632798794 /nfs/dbraw/zinc/79/87/94/632798794.db2.gz DDBITEOLIJFQTP-SNVBAGLBSA-N 0 0 232.283 1.954 10 30 BDEERN CCCOCCOC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000310588576 634167721 /nfs/dbraw/zinc/16/77/21/634167721.db2.gz XJKUALMIRDBNSD-MNOVXSKESA-N 0 0 240.303 1.831 10 30 BDEERN Cc1nc(CC(=O)N[C@@H]2CCC[C@H]2C#N)cs1 ZINC000260197260 635311148 /nfs/dbraw/zinc/31/11/48/635311148.db2.gz VFROISUIUGEVSA-GXSJLCMTSA-N 0 0 249.339 1.803 10 30 BDEERN Cc1nc(CC(=O)N[C@@H]2CCC[C@@H]2C#N)cs1 ZINC000260197302 635313073 /nfs/dbraw/zinc/31/30/73/635313073.db2.gz VFROISUIUGEVSA-MWLCHTKSSA-N 0 0 249.339 1.803 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000320597336 636281525 /nfs/dbraw/zinc/28/15/25/636281525.db2.gz AVUHTZSHQDLWNX-GRYCIOLGSA-N 0 0 241.331 1.245 10 30 BDEERN C#CCCCCNC(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000189554278 636613811 /nfs/dbraw/zinc/61/38/11/636613811.db2.gz ATUGDSLGSFCGRR-NEPJUHHUSA-N 0 0 238.331 1.060 10 30 BDEERN Cc1cc(=O)cc(C(=O)/C=C\c2cnn(C)c2)o1 ZINC000096577718 636973151 /nfs/dbraw/zinc/97/31/51/636973151.db2.gz DSEWNSGAILWLSO-ARJAWSKDSA-N 0 0 244.250 1.578 10 30 BDEERN CO[C@@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 ZINC000149702674 639066268 /nfs/dbraw/zinc/06/62/68/639066268.db2.gz AIERTECMHCSNMU-NSHDSACASA-N 0 0 229.276 1.211 10 30 BDEERN C=C(C)CCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000174797554 639239119 /nfs/dbraw/zinc/23/91/19/639239119.db2.gz MKKWEKSCALOWLG-RKDXNWHRSA-N 0 0 212.245 1.305 10 30 BDEERN C=C(C)CCOC(=O)[C@H](NC(=O)OC)C(C)C ZINC000174802252 639270159 /nfs/dbraw/zinc/27/01/59/639270159.db2.gz BFFQVCFYSYGSCG-SNVBAGLBSA-N 0 0 243.303 1.876 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C(F)(F)C(F)F ZINC000226699337 640790445 /nfs/dbraw/zinc/79/04/45/640790445.db2.gz OYJFDNRQWKFTQK-RITPCOANSA-N 0 0 238.184 1.695 10 30 BDEERN C#CCOC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000170710415 640910729 /nfs/dbraw/zinc/91/07/29/640910729.db2.gz UBTLFNLPFWKWLE-LBPRGKRZSA-N 0 0 239.315 1.350 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)N1CCC(C#N)CC1 ZINC000171471534 640977059 /nfs/dbraw/zinc/97/70/59/640977059.db2.gz VBOSSNAMXHDMQD-WPRPVWTQSA-N 0 0 207.277 1.340 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000173323294 641165095 /nfs/dbraw/zinc/16/50/95/641165095.db2.gz ULJTYRDUHIDUNA-MNOVXSKESA-N 0 0 224.304 1.003 10 30 BDEERN C#CCSCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000155981575 641588710 /nfs/dbraw/zinc/58/87/10/641588710.db2.gz ZCFUQFABDCFUDM-ZJUUUORDSA-N 0 0 227.329 1.037 10 30 BDEERN CCc1nc(C#N)cc(NC2CC(OC)C2)n1 ZINC000308166347 642476075 /nfs/dbraw/zinc/47/60/75/642476075.db2.gz JFFLPHQFKUIDJK-UHFFFAOYSA-N 0 0 232.287 1.500 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccccc1C#N ZINC000068925099 642810960 /nfs/dbraw/zinc/81/09/60/642810960.db2.gz OZLWADROMCELNB-VQCYPWCPSA-N 0 0 225.251 1.600 10 30 BDEERN C#CCCNc1[nH+]c(C)cc(C)c1C(=O)[O-] ZINC000069791433 642913694 /nfs/dbraw/zinc/91/36/94/642913694.db2.gz IQZIQXFQHQIAQZ-UHFFFAOYSA-N 0 0 218.256 1.832 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H]1COc2ccccc21 ZINC000070530849 643035190 /nfs/dbraw/zinc/03/51/90/643035190.db2.gz BFLLNOXKXXSZNO-MWLCHTKSSA-N 0 0 230.267 1.786 10 30 BDEERN C[C@@H](Nc1ccc(Cl)c(C#N)n1)[C@H](C)O ZINC000336752902 643457622 /nfs/dbraw/zinc/45/76/22/643457622.db2.gz GQRPEWPKIDYERK-RQJHMYQMSA-N 0 0 225.679 1.210 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000234134623 643506894 /nfs/dbraw/zinc/50/68/94/643506894.db2.gz NAWTTWVUPLUVBF-RKDXNWHRSA-N 0 0 217.696 1.670 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000343796654 643528585 /nfs/dbraw/zinc/52/85/85/643528585.db2.gz SZPYYFPWHHYOAN-HTQZYQBOSA-N 0 0 235.243 1.648 10 30 BDEERN C=C(C)COC(=O)[C@@H]1COCCN1CCCC ZINC000194201794 644309206 /nfs/dbraw/zinc/30/92/06/644309206.db2.gz DPLBTDGBYHSXKE-LBPRGKRZSA-N 0 0 241.331 1.607 10 30 BDEERN Cc1csc(C)c1S(=O)(=O)N[C@H](C)C#N ZINC000725116939 711653293 /nfs/dbraw/zinc/65/32/93/711653293.db2.gz MNKYGRQENBTLSG-SSDOTTSWSA-N 0 0 244.341 1.555 10 30 BDEERN C/C=C/C=C/C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000706002441 712138707 /nfs/dbraw/zinc/13/87/07/712138707.db2.gz RHSMKQLTBRXNIR-ZTFVQYCTSA-N 0 0 204.273 1.927 10 30 BDEERN Cc1nc(C#N)cc(N2C[C@H]3CCC[C@H]32)n1 ZINC000706893826 712159727 /nfs/dbraw/zinc/15/97/27/712159727.db2.gz ZBAACIFMCFTTRC-MWLCHTKSSA-N 0 0 214.272 1.645 10 30 BDEERN CSC1CC(Nc2cc(C#N)cnn2)C1 ZINC000708260530 712184675 /nfs/dbraw/zinc/18/46/75/712184675.db2.gz LLRGIQMVHFVZCW-UHFFFAOYSA-N 0 0 220.301 1.654 10 30 BDEERN COCCOC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000379772081 712398342 /nfs/dbraw/zinc/39/83/42/712398342.db2.gz AUPSRZRTXIQYOC-DTWKUNHWSA-N 0 0 212.249 1.051 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cnc2n1CCOC2 ZINC000722825238 711475760 /nfs/dbraw/zinc/47/57/60/711475760.db2.gz WSXSFAXQYSSYGA-ZYHUDNBSSA-N 0 0 246.314 1.195 10 30 BDEERN C[C@@H](Nc1nc(Cl)c(C#N)s1)[C@H](C)O ZINC000307401661 711479316 /nfs/dbraw/zinc/47/93/16/711479316.db2.gz BRYATFUMCWNUEJ-UHNVWZDZSA-N 0 0 231.708 1.849 10 30 BDEERN N#CCCNC(=O)N1CC2(CCC2)[C@@H]2COC[C@@H]21 ZINC000334705008 711718741 /nfs/dbraw/zinc/71/87/41/711718741.db2.gz ZPYJJSUSEFFNGG-MNOVXSKESA-N 0 0 249.314 1.111 10 30 BDEERN Cc1cc(=O)[nH]c(CN2CCC[C@H](C#N)C2)n1 ZINC000700507824 711995291 /nfs/dbraw/zinc/99/52/91/711995291.db2.gz SJFFZQQCHLYACS-SNVBAGLBSA-N 0 0 232.287 1.226 10 30 BDEERN CCN(CC#N)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557595 711997217 /nfs/dbraw/zinc/99/72/17/711997217.db2.gz ATLNEALMMCUIMJ-ZDUSSCGKSA-N 0 0 244.294 1.500 10 30 BDEERN CC(C)(C#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700636719 712003858 /nfs/dbraw/zinc/00/38/58/712003858.db2.gz BSYRWDHSMVHGAA-GFCCVEGCSA-N 0 0 244.294 1.546 10 30 BDEERN C[C@@H](C#N)CNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700637831 712003952 /nfs/dbraw/zinc/00/39/52/712003952.db2.gz IMHNJOHYWHRAIA-GWCFXTLKSA-N 0 0 244.294 1.404 10 30 BDEERN C#CCCCS(=O)(=O)N1C[C@H]2CCC[C@H]21 ZINC000710142509 712245639 /nfs/dbraw/zinc/24/56/39/712245639.db2.gz FGGGKKLTGYJAHB-GHMZBOCLSA-N 0 0 227.329 1.214 10 30 BDEERN COCC1CC(Nc2nccnc2C#N)C1 ZINC000713997420 712477058 /nfs/dbraw/zinc/47/70/58/712477058.db2.gz NHETWQYJLAVUGR-UHFFFAOYSA-N 0 0 218.260 1.185 10 30 BDEERN C[C@H](C#N)NC(=O)C1C[C@H]2CC[C@@H](C1)S2 ZINC000716047060 712548566 /nfs/dbraw/zinc/54/85/66/712548566.db2.gz RIIVZMHTYASURI-GQDPBHBBSA-N 0 0 224.329 1.689 10 30 BDEERN C#CC[C@H](COC)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000716871188 712579617 /nfs/dbraw/zinc/57/96/17/712579617.db2.gz ZKHSOHDHVZAZLA-QJPTWQEYSA-N 0 0 223.316 1.577 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NS(=O)(=O)C1CCC1 ZINC000717743831 712668918 /nfs/dbraw/zinc/66/89/18/712668918.db2.gz HCKVGWPUDSBYMF-SCZZXKLOSA-N 0 0 228.317 1.151 10 30 BDEERN C#CC[C@@H](COC)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000716853430 977859186 /nfs/dbraw/zinc/85/91/86/977859186.db2.gz AACZKCBDZIYWDW-MCIGGMRASA-N 0 0 239.315 1.258 10 30 BDEERN C#CC[C@@H](COC)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000716846847 977859362 /nfs/dbraw/zinc/85/93/62/977859362.db2.gz MRXLZVIXIXASTC-VIFPVBQESA-N 0 0 237.255 1.106 10 30 BDEERN N#CCCOCC[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000385186476 951277689 /nfs/dbraw/zinc/27/76/89/951277689.db2.gz CCWOABPAXPCGCO-LLVKDONJSA-N 0 0 240.303 1.246 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCCC#N ZINC000396987514 951494654 /nfs/dbraw/zinc/49/46/54/951494654.db2.gz SEWRFMSZXLHKQB-VHSXEESVSA-N 0 0 210.277 1.475 10 30 BDEERN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](CC2(CC#N)CC2)C1 ZINC000398689525 951596717 /nfs/dbraw/zinc/59/67/17/951596717.db2.gz IOYKPSXOBQCNHC-WDEREUQCSA-N 0 0 236.315 1.723 10 30 BDEERN C#C[C@](C)(CC)[NH2+]Cc1cccc(C(=O)[O-])n1 ZINC000384173315 971914491 /nfs/dbraw/zinc/91/44/91/971914491.db2.gz NMLNRJWURPEFIV-CYBMUJFWSA-N 0 0 232.283 1.671 10 30 BDEERN C[C@H]1CC[N@H+](CCCCC#N)C[C@H]1C(=O)[O-] ZINC000693473689 954758815 /nfs/dbraw/zinc/75/88/15/954758815.db2.gz GCMPEXNVULDLCX-WDEREUQCSA-N 0 0 224.304 1.723 10 30 BDEERN C[C@@H]1C[N@H+](CC2(C#N)CC2)CC[C@@H]1C(=O)[O-] ZINC000709440490 955009207 /nfs/dbraw/zinc/00/92/07/955009207.db2.gz WWQPWJGYQHZRAC-ZJUUUORDSA-N 0 0 222.288 1.333 10 30 BDEERN C#CC1CC[NH+]([C@H](C(=O)[O-])C2CC2)CC1 ZINC000709517195 955009264 /nfs/dbraw/zinc/00/92/64/955009264.db2.gz JRNPBDZCEWIXQZ-NSHDSACASA-N 0 0 207.273 1.195 10 30 BDEERN C[C@H](C[N@H+](C)Cc1cncc(C#N)c1)C(=O)[O-] ZINC000721596688 955189317 /nfs/dbraw/zinc/18/93/17/955189317.db2.gz CIKCJTKHTJXZBB-SECBINFHSA-N 0 0 233.271 1.106 10 30 BDEERN C[C@@H]1CC[N@H+](CCC(C)(C)C#N)C[C@@H]1C(=O)[O-] ZINC000822087661 955522047 /nfs/dbraw/zinc/52/20/47/955522047.db2.gz IWDWIODCKVHFQI-MNOVXSKESA-N 0 0 238.331 1.969 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCOCCC#N ZINC000397064649 968242152 /nfs/dbraw/zinc/24/21/52/968242152.db2.gz HFZHPKNWUVITGS-GHMZBOCLSA-N 0 0 240.303 1.102 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000695712957 968959738 /nfs/dbraw/zinc/95/97/38/968959738.db2.gz YNGSGYFULGAVPB-WDEREUQCSA-N 0 0 224.304 1.865 10 30 BDEERN C=C[C@H]([NH2+]CC(C)(C)C(C)(C)O)C(=O)[O-] ZINC000393571299 972613337 /nfs/dbraw/zinc/61/33/37/972613337.db2.gz YIHWUDIWJKGSMR-QMMMGPOBSA-N 0 0 215.293 1.012 10 30 BDEERN C#CC[N@H+](Cc1ccc(C(=O)[O-])o1)C(C)C ZINC000688815649 976195143 /nfs/dbraw/zinc/19/51/43/976195143.db2.gz ZXCJBYIZTBEDGI-UHFFFAOYSA-N 0 0 221.256 1.821 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689092928 976218338 /nfs/dbraw/zinc/21/83/38/976218338.db2.gz FSLXZHWQJLTOOR-SECBINFHSA-N 0 0 241.312 1.473 10 30 BDEERN C=CCOCCC[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000691801321 976382175 /nfs/dbraw/zinc/38/21/75/976382175.db2.gz KJIUBVDAAKSUMW-JTQLQIEISA-N 0 0 213.277 1.032 10 30 BDEERN C=C(C)CC[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000692336120 976423288 /nfs/dbraw/zinc/42/32/88/976423288.db2.gz LAAQBUWAXNARNH-LBPRGKRZSA-N 0 0 227.304 1.518 10 30 BDEERN C=C[C@H]([NH2+]Cc1cccc2c1OCC2)C(=O)[O-] ZINC000692944663 976552978 /nfs/dbraw/zinc/55/29/78/976552978.db2.gz WSGZQIMLJRFOOF-NSHDSACASA-N 0 0 233.267 1.350 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1Cc2ccccc2CO1)C(=O)[O-] ZINC000700268826 976940669 /nfs/dbraw/zinc/94/06/69/976940669.db2.gz LBULVSSVAQUEEP-QWHCGFSZSA-N 0 0 247.294 1.357 10 30 BDEERN C#CCCC[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701478796 977017421 /nfs/dbraw/zinc/01/74/21/977017421.db2.gz VFGDBWVBVLVRJE-AAEUAGOBSA-N 0 0 221.300 1.587 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(C)C)C1 ZINC000703645889 977173874 /nfs/dbraw/zinc/17/38/74/977173874.db2.gz HZOLPGPBFUPKKC-WDEREUQCSA-N 0 0 211.305 1.994 10 30 BDEERN C#CC[C@@H](COC)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000716846013 977859443 /nfs/dbraw/zinc/85/94/43/977859443.db2.gz JTDRHOUOZUWVIX-JTQLQIEISA-N 0 0 237.255 1.106 10 30 BDEERN C=CCC1(O)CC[NH+](C/C(C)=C/C(=O)[O-])CC1 ZINC000717250407 977887069 /nfs/dbraw/zinc/88/70/69/977887069.db2.gz OHSPLZSTEKYINH-PKNBQFBNSA-N 0 0 239.315 1.420 10 30 BDEERN CC(C)C[N@H+](CC(=O)[O-])Cc1cncc(C#N)c1 ZINC000721592646 978121109 /nfs/dbraw/zinc/12/11/09/978121109.db2.gz GUZIVFFZXAVKRM-UHFFFAOYSA-N 0 0 247.298 1.496 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CC[C@@H](C2CC2)O1)C(=O)[O-] ZINC000722335870 978136393 /nfs/dbraw/zinc/13/63/93/978136393.db2.gz MEUDQUHURAFMGE-DCAQKATOSA-N 0 0 225.288 1.173 10 30 BDEERN C=C(Br)CN1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1 ZINC000725710146 978291131 /nfs/dbraw/zinc/29/11/31/978291131.db2.gz BZFXNJHFMJDTOY-JIGDXULJSA-N 0 0 246.104 1.157 10 30 BDEERN C#CCN(CC(F)(F)CNC)C(C)C ZINC000685956830 538901089 /nfs/dbraw/zinc/90/10/89/538901089.db2.gz KYVKJNHEEPVCTG-UHFFFAOYSA-N 0 0 204.264 1.185 10 30 BDEERN C=CC[C@H](CC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956485 538902796 /nfs/dbraw/zinc/90/27/96/538902796.db2.gz VFJSTUKXHVASAA-ZETCQYMHSA-N 0 0 207.220 1.651 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1nccs1 ZINC000685952685 538896755 /nfs/dbraw/zinc/89/67/55/538896755.db2.gz CASGYQSIVCZRGO-UHFFFAOYSA-N 0 0 209.270 1.836 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cc(F)c[nH]1 ZINC000685953316 538897332 /nfs/dbraw/zinc/89/73/32/538897332.db2.gz LDCAJEYSKQSTNE-UHFFFAOYSA-N 0 0 209.220 1.847 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N[C@@H](C)C#N ZINC000408379835 398143950 /nfs/dbraw/zinc/14/39/50/398143950.db2.gz PTCAJIMHABNXKC-AEJSXWLSSA-N 0 0 210.277 1.220 10 30 BDEERN CC(=O)OC(OC(C)=O)c1ccccc1C#N ZINC000062722323 349491089 /nfs/dbraw/zinc/49/10/89/349491089.db2.gz PJAYULMQPKMAFD-UHFFFAOYSA-N 0 0 233.223 1.683 10 30 BDEERN N#Cc1ccccc1[C@@H]1CCOCCN1CCO ZINC000616598043 398145701 /nfs/dbraw/zinc/14/57/01/398145701.db2.gz MOYDUCBPFXEQSD-AWEZNQCLSA-N 0 0 246.310 1.314 10 30 BDEERN COC1(C#N)CCN(C(=O)C(F)(F)F)CC1 ZINC000307579860 398176706 /nfs/dbraw/zinc/17/67/06/398176706.db2.gz QGIWAFFORGAIQP-UHFFFAOYSA-N 0 0 236.193 1.080 10 30 BDEERN CC[C@H]1CCCC[C@@H]1NS(=O)(=O)CCC#N ZINC000408457015 398191114 /nfs/dbraw/zinc/19/11/14/398191114.db2.gz MYILXIMEQAUZHP-QWRGUYRKSA-N 0 0 244.360 1.788 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)Cc1cccc(F)c1 ZINC000162707671 538924604 /nfs/dbraw/zinc/92/46/04/538924604.db2.gz SWRRPOZQHHZNNO-JQWIXIFHSA-N 0 0 224.231 1.699 10 30 BDEERN Cc1cc(NCC2(CO)CC2)c(C#N)c(C)n1 ZINC000125087051 178156401 /nfs/dbraw/zinc/15/64/01/178156401.db2.gz SLRWFRPKBVZKET-UHFFFAOYSA-N 0 0 231.299 1.755 10 30 BDEERN Cc1cc(NCCO)nc(Cl)c1C#N ZINC000196541891 178162177 /nfs/dbraw/zinc/16/21/77/178162177.db2.gz ZSXUGDLUFJVCNI-UHFFFAOYSA-N 0 0 211.652 1.319 10 30 BDEERN Cc1ccc(C#N)c(NCCCC(N)=O)c1 ZINC000051579138 178364064 /nfs/dbraw/zinc/36/40/64/178364064.db2.gz ABOZFLKWTMYCAX-UHFFFAOYSA-N 0 0 217.272 1.544 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(O[C@@H]2CCOC2)c1 ZINC000104114296 178352350 /nfs/dbraw/zinc/35/23/50/178352350.db2.gz MBIGDTXQMKDNKB-SECBINFHSA-N 0 0 236.271 1.257 10 30 BDEERN Cc1ccc(C(=O)N2CCC(=NO)CC2)cn1 ZINC000019476787 178384422 /nfs/dbraw/zinc/38/44/22/178384422.db2.gz YPBVUAXXXZPJOZ-UHFFFAOYSA-N 0 0 233.271 1.456 10 30 BDEERN COC(=O)[C@@]1(C)OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403570611 538953384 /nfs/dbraw/zinc/95/33/84/538953384.db2.gz MXURTOGKLKVIQD-BLFSSDSTSA-N 0 0 228.313 1.745 10 30 BDEERN CC#CCC(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405520681 538960006 /nfs/dbraw/zinc/96/00/06/538960006.db2.gz VDADOQYCCAKEJO-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN Cc1nc(CN[C@@H]2CCC[C@H]2C#N)[nH]c1C ZINC000600143487 342689794 /nfs/dbraw/zinc/68/97/94/342689794.db2.gz CNXGXHOYBXVZHR-WDEREUQCSA-N 0 0 218.304 1.808 10 30 BDEERN CCOC(=O)[C@]1(c2ccc(OC)cc2)CO1 ZINC000147165894 342773988 /nfs/dbraw/zinc/77/39/88/342773988.db2.gz BXUYJYDDZSDFGE-GFCCVEGCSA-N 0 0 222.240 1.484 10 30 BDEERN COc1cc2c(cc1OC[C@H]1CO1)CCC2=O ZINC000148592680 342792042 /nfs/dbraw/zinc/79/20/42/342792042.db2.gz LNVFHLHCNFLTPD-SECBINFHSA-N 0 0 234.251 1.602 10 30 BDEERN C[C@@H](CCO)CC(=O)Nc1ccc(C#N)cc1 ZINC000150140323 342797396 /nfs/dbraw/zinc/79/73/96/342797396.db2.gz WGIIVIPWOCMNGQ-JTQLQIEISA-N 0 0 232.283 1.905 10 30 BDEERN COC(=O)c1ccccc1/N=C/N(C)C ZINC000138406933 342834914 /nfs/dbraw/zinc/83/49/14/342834914.db2.gz OWQMAKRMHORJCK-XYOKQWHBSA-N 0 0 206.245 1.695 10 30 BDEERN CNC(=NN)c1ccc(Br)cc1F ZINC000042035064 361926721 /nfs/dbraw/zinc/92/67/21/361926721.db2.gz LLEOBZCFOGLDLE-UHFFFAOYSA-N 0 0 246.083 1.428 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000226583975 342841990 /nfs/dbraw/zinc/84/19/90/342841990.db2.gz XRBMCLVZCHOCKB-VXNVDRBHSA-N 0 0 218.260 1.656 10 30 BDEERN C#C[C@H](CC)N1C(=O)c2ccccc2C1=O ZINC000229916361 342853927 /nfs/dbraw/zinc/85/39/27/342853927.db2.gz UMECUYLCPWODKB-SECBINFHSA-N 0 0 213.236 1.694 10 30 BDEERN COc1cccc(Br)c1/C(N)=N/O ZINC000165041510 342871596 /nfs/dbraw/zinc/87/15/96/342871596.db2.gz ITWOUFVGIFHVRP-UHFFFAOYSA-N 0 0 245.076 1.552 10 30 BDEERN COC(=O)c1cc(OC)c(OC)cc1C#N ZINC000059704363 342856691 /nfs/dbraw/zinc/85/66/91/342856691.db2.gz KYGPOZXWQJUGMS-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN C=C[C@](C)(O)CCC[C@H](C)C(=O)OC ZINC000021987963 187205611 /nfs/dbraw/zinc/20/56/11/187205611.db2.gz XBWMHQQKGMBTSX-ONGXEEELSA-N 0 0 200.278 1.903 10 30 BDEERN C=C(CC)[C@@H](CO)NC(=O)OC(C)(C)C ZINC000034455630 187207693 /nfs/dbraw/zinc/20/76/93/187207693.db2.gz YOOOANLJXPKTFV-SECBINFHSA-N 0 0 215.293 1.838 10 30 BDEERN COc1ccc(C[C@@](C)(C#N)NC(C)=O)cc1 ZINC000584879932 343080383 /nfs/dbraw/zinc/08/03/83/343080383.db2.gz CCBULJFLNYEIGS-ZDUSSCGKSA-N 0 0 232.283 1.656 10 30 BDEERN O=C([O-])[C@H](CS)[NH2+]Cc1ccccc1 ZINC000013472450 343089540 /nfs/dbraw/zinc/08/95/40/343089540.db2.gz UAYNVVPNQUUEEZ-VIFPVBQESA-N 0 0 211.286 1.159 10 30 BDEERN CC#Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000200589027 343118333 /nfs/dbraw/zinc/11/83/33/343118333.db2.gz RSKVOQZVJXHIMH-UHFFFAOYSA-N 0 0 204.185 1.065 10 30 BDEERN C[C@@H](C#N)N1CCN(c2cccs2)C(=O)C1 ZINC000186062497 136270357 /nfs/dbraw/zinc/27/03/57/136270357.db2.gz WBELGEBCZLZOJP-VIFPVBQESA-N 0 0 235.312 1.309 10 30 BDEERN O=C1c2ccccc2C(=O)C2=C1C=COC2 ZINC000014612354 343126919 /nfs/dbraw/zinc/12/69/19/343126919.db2.gz ODADCRFMCATOSN-UHFFFAOYSA-N 0 0 212.204 1.906 10 30 BDEERN CC(=O)N[C@H]1CCCN(C[C@H](C#N)CCC#N)C1 ZINC000076513165 344028787 /nfs/dbraw/zinc/02/87/87/344028787.db2.gz JFBJUYOWDIBYMT-STQMWFEESA-N 0 0 248.330 1.030 10 30 BDEERN C=CC[C@H]([NH3+])C(=O)NCc1ccc(F)cc1F ZINC000083367786 187243035 /nfs/dbraw/zinc/24/30/35/187243035.db2.gz NPDIQSDWTJKWKH-NSHDSACASA-N 0 0 240.253 1.484 10 30 BDEERN C#CCSc1n[nH]c(=O)n1-c1ccccc1 ZINC000004392821 187246729 /nfs/dbraw/zinc/24/67/29/187246729.db2.gz XJMABBQVYQANJT-UHFFFAOYSA-N 0 0 231.280 1.286 10 30 BDEERN N#CCCc1c[nH]nc1C1CCOCC1 ZINC000260627131 343228359 /nfs/dbraw/zinc/22/83/59/343228359.db2.gz SGHWXKCLZZYITB-UHFFFAOYSA-N 0 0 205.261 1.760 10 30 BDEERN CC(=NNC(N)=[NH2+])c1cccc(Cl)c1 ZINC000013143925 187250879 /nfs/dbraw/zinc/25/08/79/187250879.db2.gz KZWOILLLEJJMPT-MLPAPPSSSA-N 0 0 210.668 1.337 10 30 BDEERN C=C1CN(C(=O)C(F)(F)F)C[C@H]1CC#N ZINC000038293552 187249123 /nfs/dbraw/zinc/24/91/23/187249123.db2.gz YLAROMHQHSZOSB-SSDOTTSWSA-N 0 0 218.178 1.477 10 30 BDEERN CC(=O)CC(=O)Nc1sccc1C#N ZINC000019412030 187252061 /nfs/dbraw/zinc/25/20/61/187252061.db2.gz ZXVNVIDTWAALBP-UHFFFAOYSA-N 0 0 208.242 1.537 10 30 BDEERN N#CCc1ccc(O[C@H]2CCCCNC2=O)cc1 ZINC000019814477 187252702 /nfs/dbraw/zinc/25/27/02/187252702.db2.gz WLABIXFOJVCEQX-ZDUSSCGKSA-N 0 0 244.294 1.800 10 30 BDEERN CCOC(=O)[C@@H](C=O)OCc1ccccc1 ZINC000034365130 343268442 /nfs/dbraw/zinc/26/84/42/343268442.db2.gz KZMCXHCAMPFQJE-LLVKDONJSA-N 0 0 222.240 1.334 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000119979014 136292279 /nfs/dbraw/zinc/29/22/79/136292279.db2.gz NTLVLGJMHYVGGJ-LLVKDONJSA-N 0 0 246.314 1.423 10 30 BDEERN CCNC(=S)N/N=C(\C)c1cccc(O)c1 ZINC000034744816 343278021 /nfs/dbraw/zinc/27/80/21/343278021.db2.gz MFAGCPSQUDFYIS-MDWZMJQESA-N 0 0 237.328 1.600 10 30 BDEERN CCOP(=O)(C#C[C@H](C)O)OCC ZINC000139224464 343278726 /nfs/dbraw/zinc/27/87/26/343278726.db2.gz ZUIJQLJDRHZPDI-QMMMGPOBSA-N 0 0 206.178 1.594 10 30 BDEERN C[C@H](OS(C)(=O)=O)c1ccccn1 ZINC000036438630 343318772 /nfs/dbraw/zinc/31/87/72/343318772.db2.gz MPMSGMIUVPCSSX-ZETCQYMHSA-N 0 0 201.247 1.119 10 30 BDEERN N#CCS(=O)(=O)c1ccc(F)c(F)c1 ZINC000035676549 343301815 /nfs/dbraw/zinc/30/18/15/343301815.db2.gz YBPUOEPSRQIOTA-UHFFFAOYSA-N 0 0 217.196 1.262 10 30 BDEERN N#Cc1ccccc1Sc1nccc(=O)[nH]1 ZINC000034957985 187257249 /nfs/dbraw/zinc/25/72/49/187257249.db2.gz MKQCEESQCSCWFN-UHFFFAOYSA-N 0 0 229.264 1.793 10 30 BDEERN C[C@H](/C(N)=N/O)N1CCc2ccccc21 ZINC000038174824 343372403 /nfs/dbraw/zinc/37/24/03/343372403.db2.gz NAJDIRLYCYJBEH-MRVPVSSYSA-N 0 0 205.261 1.184 10 30 BDEERN CN1CCN(C(=O)CC2(C)CCCC2)C[C@@H]1C#N ZINC000335672627 136316778 /nfs/dbraw/zinc/31/67/78/136316778.db2.gz MDBVBAVEJSZIOZ-LBPRGKRZSA-N 0 0 249.358 1.623 10 30 BDEERN CC(C)(C)N/N=C\c1ccc(O)c(O)c1 ZINC000039096715 343382765 /nfs/dbraw/zinc/38/27/65/343382765.db2.gz ISTDGZBEVXUBRW-GHXNOFRVSA-N 0 0 208.261 1.820 10 30 BDEERN CC(C)c1nc2ccnn2c(N)c1C#N ZINC000039118769 343385430 /nfs/dbraw/zinc/38/54/30/343385430.db2.gz VBOJTHBKHLSMGM-UHFFFAOYSA-N 0 0 201.233 1.307 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1C[C@H]1C1CC1 ZINC000408400632 133483060 /nfs/dbraw/zinc/48/30/60/133483060.db2.gz VJFYFRPYZHSLHU-BJDJZHNGSA-N 0 0 218.300 1.841 10 30 BDEERN C[C@@H](C#N)n1cc(Br)c([N+](=O)[O-])n1 ZINC000043518991 343476728 /nfs/dbraw/zinc/47/67/28/343476728.db2.gz AHCFOPHUEFIUSI-BYPYZUCNSA-N 0 0 245.036 1.638 10 30 BDEERN CC(C)(C)NC(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000135032244 343498466 /nfs/dbraw/zinc/49/84/66/343498466.db2.gz AZZPCDMMXBHHMK-MNOVXSKESA-N 0 0 237.347 1.573 10 30 BDEERN N#Cc1ccc(Nc2ncc(N)cn2)cc1 ZINC000040455520 187264123 /nfs/dbraw/zinc/26/41/23/187264123.db2.gz RSJJAMLGPVDXBT-UHFFFAOYSA-N 0 0 211.228 1.674 10 30 BDEERN CCc1cnc(-c2cc(C#N)c(=O)[nH]c2C)o1 ZINC000165466361 343556392 /nfs/dbraw/zinc/55/63/92/343556392.db2.gz AQMVIPGWTYEWLS-UHFFFAOYSA-N 0 0 229.239 1.772 10 30 BDEERN CCc1nccn1-c1ccc(N)cc1C#N ZINC000042419557 187265491 /nfs/dbraw/zinc/26/54/91/187265491.db2.gz GSSAAIHITMGHSN-UHFFFAOYSA-N 0 0 212.256 1.889 10 30 BDEERN N#CCCN(c1ccc(N)c2nonc21)C1CC1 ZINC000042531281 187265506 /nfs/dbraw/zinc/26/55/06/187265506.db2.gz HMOIFGRFPKPESO-UHFFFAOYSA-N 0 0 243.270 1.687 10 30 BDEERN C=CCOCC[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000379819290 343634523 /nfs/dbraw/zinc/63/45/23/343634523.db2.gz RYWVKMCHTFBQNL-NWDGAFQWSA-N 0 0 208.305 1.861 10 30 BDEERN CC[C@@H]1CCC[C@H]1NS(=O)(=O)CCC#N ZINC000408460500 133498751 /nfs/dbraw/zinc/49/87/51/133498751.db2.gz OSYVRIHZMZGJRZ-NXEZZACHSA-N 0 0 230.333 1.398 10 30 BDEERN O=CCCCOc1cccc([N+](=O)[O-])c1 ZINC000219988008 343641998 /nfs/dbraw/zinc/64/19/98/343641998.db2.gz PXYTXQYKFAYVSA-UHFFFAOYSA-N 0 0 209.201 1.953 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]12CCO[C@H](C(C)C)C2 ZINC000300023199 537801255 /nfs/dbraw/zinc/80/12/55/537801255.db2.gz CCCJPENHCKNDTN-LSJOCFKGSA-N 0 0 248.706 1.699 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000251186018 343651293 /nfs/dbraw/zinc/65/12/93/343651293.db2.gz AWAUBXYSUOBHRB-NEPJUHHUSA-N 0 0 235.331 1.233 10 30 BDEERN C#CCNc1ncc(Br)c(OC)n1 ZINC000234919947 343695818 /nfs/dbraw/zinc/69/58/18/343695818.db2.gz FIMLSYQCMRXQQT-UHFFFAOYSA-N 0 0 242.076 1.293 10 30 BDEERN O=C[C@@H]1CCCN(c2ncccc2F)C1 ZINC000054701344 343697858 /nfs/dbraw/zinc/69/78/58/343697858.db2.gz UVDRKWCDKFFCRG-SECBINFHSA-N 0 0 208.236 1.636 10 30 BDEERN Cc1ccc2c(c1)[C@@]1(C)C=C(N)C(=O)C[C@H]1O2 ZINC000206565609 343697867 /nfs/dbraw/zinc/69/78/67/343697867.db2.gz ZVEFEJKMJGWYLP-ZIAGYGMSSA-N 0 0 229.279 1.829 10 30 BDEERN CC[C@]1(C)C[C@]2(CCO1)O[C@]2(Cl)C(=O)OC ZINC000300022937 537802609 /nfs/dbraw/zinc/80/26/09/537802609.db2.gz BVYDBSUBNPMQPM-OUAUKWLOSA-N 0 0 248.706 1.843 10 30 BDEERN CS(=O)(=O)OCc1ccc(F)c(C#N)c1 ZINC000235017282 343719370 /nfs/dbraw/zinc/71/93/70/343719370.db2.gz KSGLJFSDNAQDDC-UHFFFAOYSA-N 0 0 229.232 1.174 10 30 BDEERN O=c1c2ccsc2ccn1C[C@H]1CO1 ZINC000157789769 343722582 /nfs/dbraw/zinc/72/25/82/343722582.db2.gz MFLUDSLWOUNISF-ZETCQYMHSA-N 0 0 207.254 1.462 10 30 BDEERN CC(C)N(CCC#N)C(=O)c1csc(N)n1 ZINC000055185618 187272560 /nfs/dbraw/zinc/27/25/60/187272560.db2.gz TXYFUHMBCLVYPA-UHFFFAOYSA-N 0 0 238.316 1.490 10 30 BDEERN O=C(C#Cc1ccccc1)c1cnsn1 ZINC000306231689 343760406 /nfs/dbraw/zinc/76/04/06/343760406.db2.gz BYNDFMZNRFGWAB-UHFFFAOYSA-N 0 0 214.249 1.773 10 30 BDEERN N#CCCCn1cc(Br)ccc1=O ZINC000057879304 187273035 /nfs/dbraw/zinc/27/30/35/187273035.db2.gz NSZGKOPLKYMXLD-UHFFFAOYSA-N 0 0 241.088 1.915 10 30 BDEERN C#CCC[C@@H](O)c1cnn(C)c1Br ZINC000306461348 343823384 /nfs/dbraw/zinc/82/33/84/343823384.db2.gz GCLIEDTZUJWRPS-MRVPVSSYSA-N 0 0 243.104 1.629 10 30 BDEERN C=C(C)CN1CCN([C@H](C#N)CCC)CC1 ZINC000070995676 187275480 /nfs/dbraw/zinc/27/54/80/187275480.db2.gz AJVAPOJRNSPOSO-ZDUSSCGKSA-N 0 0 221.348 1.872 10 30 BDEERN N#CCC(=O)N1CC[C@@]2(C1)CCCCO2 ZINC000409428999 343804634 /nfs/dbraw/zinc/80/46/34/343804634.db2.gz NMLPFJSQACFIHX-LLVKDONJSA-N 0 0 208.261 1.072 10 30 BDEERN CCOC[C@@H]1CN(C(=O)CC#N)CC1(C)C ZINC000409429980 343807128 /nfs/dbraw/zinc/80/71/28/343807128.db2.gz IBNJEAYFHOAWOX-JTQLQIEISA-N 0 0 224.304 1.421 10 30 BDEERN CCn1cc(CC=O)c(C(F)(F)F)n1 ZINC000409441101 343854924 /nfs/dbraw/zinc/85/49/24/343854924.db2.gz WFUGFQZKGCGDIT-UHFFFAOYSA-N 0 0 206.167 1.663 10 30 BDEERN C=C(Cl)CNc1nc(N)nc(CC)n1 ZINC000306555655 343856075 /nfs/dbraw/zinc/85/60/75/343856075.db2.gz CBKOOOPKTCXNCO-UHFFFAOYSA-N 0 0 213.672 1.181 10 30 BDEERN Cc1ccc(-c2cc(=S)[nH]c(=O)n2CC#N)o1 ZINC000409439400 343847380 /nfs/dbraw/zinc/84/73/80/343847380.db2.gz RPQFSIATTQKGLG-UHFFFAOYSA-N 0 0 247.279 1.624 10 30 BDEERN C#CCn1ccn2ncc(-c3ccncc3)c12 ZINC000409437717 343848476 /nfs/dbraw/zinc/84/84/76/343848476.db2.gz ILVNEUYPIQNHEK-UHFFFAOYSA-N 0 0 222.251 1.831 10 30 BDEERN C[C@](C#N)(Cc1ccccc1)N1CC(O)C1 ZINC000409437666 343848517 /nfs/dbraw/zinc/84/85/17/343848517.db2.gz ATIHWLLDSCGUSM-CYBMUJFWSA-N 0 0 216.284 1.188 10 30 BDEERN C#CCn1cc(CC#N)c(-c2ccccn2)n1 ZINC000409438162 343849795 /nfs/dbraw/zinc/84/97/95/343849795.db2.gz KGIDHFWSXMQJJN-UHFFFAOYSA-N 0 0 222.251 1.644 10 30 BDEERN N#CCn1c(=O)[nH]c(=S)cc1-c1ccsc1 ZINC000409440491 343852241 /nfs/dbraw/zinc/85/22/41/343852241.db2.gz XBZLNTXJDZPZGV-UHFFFAOYSA-N 0 0 249.320 1.784 10 30 BDEERN N#CCn1c(=O)[nH]c(=S)cc1-c1ccccn1 ZINC000409440532 343852408 /nfs/dbraw/zinc/85/24/08/343852408.db2.gz XIZKUWUMXYGMIQ-UHFFFAOYSA-N 0 0 244.279 1.118 10 30 BDEERN C=CCn1c(=O)[nH]c(=S)cc1-c1ccco1 ZINC000409440688 343852877 /nfs/dbraw/zinc/85/28/77/343852877.db2.gz YPIFQIFCPGTGDP-UHFFFAOYSA-N 0 0 234.280 1.978 10 30 BDEERN Cc1cccc(N2CCC[C@@H](C=O)C2)n1 ZINC000054268861 343883873 /nfs/dbraw/zinc/88/38/73/343883873.db2.gz RRSVLQHCKMBOMH-LLVKDONJSA-N 0 0 204.273 1.805 10 30 BDEERN COC(=O)Cc1cn(CC#N)nc1C(F)(F)F ZINC000409441459 343859085 /nfs/dbraw/zinc/85/90/85/343859085.db2.gz XZZDEHSTAFOQHL-UHFFFAOYSA-N 0 0 247.176 1.141 10 30 BDEERN C#CCn1nc(-c2ccccc2)cc1C(N)=O ZINC000409443873 343863394 /nfs/dbraw/zinc/86/33/94/343863394.db2.gz VUUCWIUQMXHMOL-UHFFFAOYSA-N 0 0 225.251 1.282 10 30 BDEERN N#Cc1cnc([N+](=O)[O-])c(OC(F)(F)F)c1 ZINC000309565158 343872999 /nfs/dbraw/zinc/87/29/99/343872999.db2.gz QHQIITSKRKUNLJ-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN CC(=O)Nc1cc(C#N)c(Cl)nc1C ZINC000075618542 187277241 /nfs/dbraw/zinc/27/72/41/187277241.db2.gz UBMPXVQFGPWAQC-UHFFFAOYSA-N 0 0 209.636 1.874 10 30 BDEERN CCn1ccnc1N1CCC(C=O)CC1 ZINC000054268407 343885262 /nfs/dbraw/zinc/88/52/62/343885262.db2.gz RCXPMHZLYSCQAD-UHFFFAOYSA-N 0 0 207.277 1.318 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251440754 343905530 /nfs/dbraw/zinc/90/55/30/343905530.db2.gz ASTXJRBECUDUSY-CHWFTXMASA-N 0 0 206.289 1.793 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)cc1 ZINC000165619758 343937760 /nfs/dbraw/zinc/93/77/60/343937760.db2.gz LEKSTQHQBCZITM-SECBINFHSA-N 0 0 225.089 1.587 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CC[C@@H](F)C1 ZINC000307158801 343913118 /nfs/dbraw/zinc/91/31/18/343913118.db2.gz IVSKYRLUURTSHT-HTQZYQBOSA-N 0 0 205.660 1.993 10 30 BDEERN C#Cc1cccc(NCC2OCCO2)c1 ZINC000307472813 343935722 /nfs/dbraw/zinc/93/57/22/343935722.db2.gz QTUROPIILQKNCX-UHFFFAOYSA-N 0 0 203.241 1.453 10 30 BDEERN C#CCON=c1cc(Cl)[n-]c(SC)n1 ZINC000307637383 343951982 /nfs/dbraw/zinc/95/19/82/343951982.db2.gz YMHBJAMNEFAMPH-UHFFFAOYSA-N 0 0 229.692 1.829 10 30 BDEERN C#C[C@H](NC)c1ccoc1Br ZINC000234393355 343963471 /nfs/dbraw/zinc/96/34/71/343963471.db2.gz RYAUEFNZFHNOOC-ZETCQYMHSA-N 0 0 214.062 1.936 10 30 BDEERN COC(C)(C)c1ncc(C#N)c(Cl)n1 ZINC000306226406 344079874 /nfs/dbraw/zinc/07/98/74/344079874.db2.gz GAGXGXOSGFRMGF-UHFFFAOYSA-N 0 0 211.652 1.883 10 30 BDEERN CN(C)c1cc(C#N)ncc1OC1CC1 ZINC000095736509 187287829 /nfs/dbraw/zinc/28/78/29/187287829.db2.gz XIVLDFRACSISMW-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN CC(=O)ON[C@]1(C)CCCC/C1=N\O ZINC000095937407 187288819 /nfs/dbraw/zinc/28/88/19/187288819.db2.gz FQAHHGSDVCUFQJ-NCXKZPMSSA-N 0 0 200.238 1.217 10 30 BDEERN N#Cc1ncc(NCc2ccccc2)cn1 ZINC000306492288 344212335 /nfs/dbraw/zinc/21/23/35/344212335.db2.gz PXCACSFEQUPTPL-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN CCOc1cncc(C#CC(=O)OC)c1 ZINC000135333951 344189632 /nfs/dbraw/zinc/18/96/32/344189632.db2.gz MHUWRWKVUWWBFI-UHFFFAOYSA-N 0 0 205.213 1.005 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)NC1CCC1 ZINC000127918412 344202581 /nfs/dbraw/zinc/20/25/81/344202581.db2.gz GVMWCGJBQUKSRZ-WCBMZHEXSA-N 0 0 207.277 1.530 10 30 BDEERN CC(C)c1nc([C@H]2CCCN2C(=O)CC#N)no1 ZINC000408228136 344264877 /nfs/dbraw/zinc/26/48/77/344264877.db2.gz GEQPUYCTHPWADD-SECBINFHSA-N 0 0 248.286 1.770 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCO[C@@H]1C(C)C ZINC000408272622 344422399 /nfs/dbraw/zinc/42/23/99/344422399.db2.gz GVSDEPSBCXNKHS-OUAUKWLOSA-N 0 0 224.304 1.466 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1/C(N)=N/O ZINC000061886665 344424330 /nfs/dbraw/zinc/42/43/30/344424330.db2.gz OOUWOEUEJXHCLK-YUMQZZPRSA-N 0 0 243.307 1.426 10 30 BDEERN CCN1CCO[C@@H](CNc2cc(C#N)ccn2)C1 ZINC000166046187 344433743 /nfs/dbraw/zinc/43/37/43/344433743.db2.gz GOOOFAFZBMVTTI-LBPRGKRZSA-N 0 0 246.314 1.086 10 30 BDEERN N#Cc1sc(NCC2CC(O)C2)nc1Cl ZINC000236479545 344390680 /nfs/dbraw/zinc/39/06/80/344390680.db2.gz KFUDZWXZWUZJDY-UHFFFAOYSA-N 0 0 243.719 1.851 10 30 BDEERN COc1cc(Br)ccc1/C(N)=N/O ZINC000166027832 344393753 /nfs/dbraw/zinc/39/37/53/344393753.db2.gz YSDHGIOLVUUXHO-UHFFFAOYSA-N 0 0 245.076 1.552 10 30 BDEERN CCN(CC#N)C(=O)[C@H]1CCO[C@H]1C(C)C ZINC000408270825 344403616 /nfs/dbraw/zinc/40/36/16/344403616.db2.gz SRAPCKZQINNYGH-QWRGUYRKSA-N 0 0 224.304 1.420 10 30 BDEERN Cc1cc(=O)[nH]cc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408271599 344414651 /nfs/dbraw/zinc/41/46/51/344414651.db2.gz PRPULCWAPWLOHE-MWLCHTKSSA-N 0 0 245.282 1.518 10 30 BDEERN CC[C@@H](C=O)NC(=O)OCc1ccccc1 ZINC000150275802 344447198 /nfs/dbraw/zinc/44/71/98/344447198.db2.gz FHBZMZYIIZXDGB-NSHDSACASA-N 0 0 221.256 1.890 10 30 BDEERN Cc1cc(-c2cc(C#N)nc(C)n2)nn1C ZINC000409437558 344463360 /nfs/dbraw/zinc/46/33/60/344463360.db2.gz HDPPSUCRQPFURE-UHFFFAOYSA-N 0 0 213.244 1.366 10 30 BDEERN COc1ccccc1Cc1cc(C#N)ncn1 ZINC000409436717 344463425 /nfs/dbraw/zinc/46/34/25/344463425.db2.gz XNULGULBFXYWFC-UHFFFAOYSA-N 0 0 225.251 1.948 10 30 BDEERN CNC(=O)c1ccc(N)c(N(C)C[C@@H](C)C#N)c1 ZINC000103962714 187291718 /nfs/dbraw/zinc/29/17/18/187291718.db2.gz DNYDLCKSFCCUEP-VIFPVBQESA-N 0 0 246.314 1.224 10 30 BDEERN Cc1ccc(N(C)C(=O)C/C(N)=N/O)c(C)c1 ZINC000049976164 178694043 /nfs/dbraw/zinc/69/40/43/178694043.db2.gz JUSFTUVTFNFECM-UHFFFAOYSA-N 0 0 235.287 1.403 10 30 BDEERN CS(=O)(=O)OCc1ccc2cnccc2c1 ZINC000235017465 344745437 /nfs/dbraw/zinc/74/54/37/344745437.db2.gz IRUFTSDDBUPKSX-UHFFFAOYSA-N 0 0 237.280 1.711 10 30 BDEERN O=CCCc1ncncc1Br ZINC000114027673 344682619 /nfs/dbraw/zinc/68/26/19/344682619.db2.gz WSCVVSRVBWWGIS-UHFFFAOYSA-N 0 0 215.050 1.371 10 30 BDEERN Cc1c[nH]nc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000259963099 344702341 /nfs/dbraw/zinc/70/23/41/344702341.db2.gz SMQINEDPFVMLME-RKDXNWHRSA-N 0 0 218.260 1.140 10 30 BDEERN CCC[C@H]1C[C@@H](OS(C)(=O)=O)CCO1 ZINC000166195226 344779877 /nfs/dbraw/zinc/77/98/77/344779877.db2.gz JWXFZRFTECASJX-IUCAKERBSA-N 0 0 222.306 1.310 10 30 BDEERN CC1(C)CCCC[C@@H]1OS(C)(=O)=O ZINC000166233554 344810356 /nfs/dbraw/zinc/81/03/56/344810356.db2.gz BGIHCDRAQQUGLQ-QMMMGPOBSA-N 0 0 206.307 1.931 10 30 BDEERN CC#CCn1cnc(Cl)c(Cl)c1=O ZINC000166305948 344851641 /nfs/dbraw/zinc/85/16/41/344851641.db2.gz TXKPKMIVWOYWMX-UHFFFAOYSA-N 0 0 217.055 1.573 10 30 BDEERN C[C@@H](S)C(=O)N1CCSC(C)(C)C1 ZINC000235262560 344862547 /nfs/dbraw/zinc/86/25/47/344862547.db2.gz WVUIDRHSXAKLPJ-SSDOTTSWSA-N 0 0 219.375 1.659 10 30 BDEERN C[C@H](S)C(=O)N1CC[C@@H](C)C[C@@H]1C ZINC000235273908 344869840 /nfs/dbraw/zinc/86/98/40/344869840.db2.gz OAAAKBJVOKQFDL-VGMNWLOBSA-N 0 0 201.335 1.952 10 30 BDEERN Cn1cc(C[C@]2(C#N)CCCS2)cn1 ZINC000166475875 344905007 /nfs/dbraw/zinc/90/50/07/344905007.db2.gz WPFHAPITQJDTNK-JTQLQIEISA-N 0 0 207.302 1.752 10 30 BDEERN C[C@H](S)C(=O)N1CC[C@H](C)[C@@H](C)C1 ZINC000235550099 344938162 /nfs/dbraw/zinc/93/81/62/344938162.db2.gz IQEBPAQIPWUHAH-CIUDSAMLSA-N 0 0 201.335 1.809 10 30 BDEERN COC(=O)[C@@]1(C)O[C@]1(C)C(C)(C)OC ZINC000300995308 537875589 /nfs/dbraw/zinc/87/55/89/537875589.db2.gz MDWMAHZJBIQHIW-NXEZZACHSA-N 0 0 202.250 1.132 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1CNc1cnc(C#N)cn1 ZINC000126378744 187296170 /nfs/dbraw/zinc/29/61/70/187296170.db2.gz USSYLVOSHZRBMY-MFKMUULPSA-N 0 0 246.314 1.821 10 30 BDEERN C/C=C/C#CC#C/C=C/C=C/[C@H](O)CO ZINC000225452042 187296341 /nfs/dbraw/zinc/29/63/41/187296341.db2.gz UNVQQCNOPQVYOS-ZXBTYCBCSA-N 0 0 202.253 1.035 10 30 BDEERN C[C@H](S)C(=O)NCC1(C)CCOCC1 ZINC000235553543 344940234 /nfs/dbraw/zinc/94/02/34/344940234.db2.gz HGCBFVSWBLJWIK-QMMMGPOBSA-N 0 0 217.334 1.238 10 30 BDEERN CC(C)(C)OC(=O)N1[C@@H](CO)CC[C@H]1C#N ZINC000238149616 344979420 /nfs/dbraw/zinc/97/94/20/344979420.db2.gz NROXSNCISGVFSD-DTWKUNHWSA-N 0 0 226.276 1.270 10 30 BDEERN N#CCc1c(N)ccnc1OC(F)(F)F ZINC000238659500 345103192 /nfs/dbraw/zinc/10/31/92/345103192.db2.gz ZLYUMJNVIIJMRG-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1cnc(N)c(OC(F)(F)F)c1 ZINC000238676936 345107491 /nfs/dbraw/zinc/10/74/91/345107491.db2.gz IYQZOMDFKGELJG-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cnc(N)cc1OC(F)(F)F ZINC000238703242 345114014 /nfs/dbraw/zinc/11/40/14/345114014.db2.gz PLZLORRJRUPFDR-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN CCCCNC(=O)C#CBr ZINC000145832828 345213968 /nfs/dbraw/zinc/21/39/68/345213968.db2.gz OTQFHAJXYNGOHH-UHFFFAOYSA-N 0 0 204.067 1.259 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)[C@H](C)C=C[C@@H]2C ZINC000079237051 345220058 /nfs/dbraw/zinc/22/00/58/345220058.db2.gz BDTZCSVHAOIPKF-JGVFFNPUSA-N 0 0 218.252 1.807 10 30 BDEERN CC(C)N(C)C(=O)CN[C@@H]1CCC[C@H]1C#N ZINC000408468038 345317535 /nfs/dbraw/zinc/31/75/35/345317535.db2.gz PMEFDODXEJZGRV-WDEREUQCSA-N 0 0 223.320 1.135 10 30 BDEERN Cc1ccc([C@H](C#N)NCCO)cc1C ZINC000053708056 178882197 /nfs/dbraw/zinc/88/21/97/178882197.db2.gz GZIHZKZYCALBDO-LBPRGKRZSA-N 0 0 204.273 1.450 10 30 BDEERN COC/C=C/COc1cccc(N)c1C#N ZINC000114234530 345755686 /nfs/dbraw/zinc/75/56/86/345755686.db2.gz BAQWARHHDJZZAB-NSCUHMNNSA-N 0 0 218.256 1.722 10 30 BDEERN C=C[C@@H](OCOC)[C@@H](C=C)OCOC ZINC000138481985 345806214 /nfs/dbraw/zinc/80/62/14/345806214.db2.gz LNHMGTZXKCPFCA-NXEZZACHSA-N 0 0 202.250 1.337 10 30 BDEERN COC(=O)CCC/N=C/c1ccc2c(c1)OCO2 ZINC000140467936 345812408 /nfs/dbraw/zinc/81/24/08/345812408.db2.gz YKWYROKFAXSUMG-RIYZIHGNSA-N 0 0 249.266 1.787 10 30 BDEERN C=CCOc1noc2c1CN(C(=O)OC)CC2 ZINC000034108759 345817290 /nfs/dbraw/zinc/81/72/90/345817290.db2.gz LJWGFEFRNYLQDB-UHFFFAOYSA-N 0 0 238.243 1.364 10 30 BDEERN CNC(=O)ON=C[C@]1(C)SC[C@@H](C)S1 ZINC000257351640 345773376 /nfs/dbraw/zinc/77/33/76/345773376.db2.gz GHFMMRFMDHDOBP-HTRCEHHLSA-N 0 0 234.346 1.913 10 30 BDEERN C#C[C@H](N)c1ccc(C(F)(F)F)cn1 ZINC000163786110 345776379 /nfs/dbraw/zinc/77/63/79/345776379.db2.gz SEVVLHVEBNVLRE-ZETCQYMHSA-N 0 0 200.163 1.733 10 30 BDEERN O=CC#Cc1ccc(N2CCOCC2)cc1 ZINC000135736739 345785379 /nfs/dbraw/zinc/78/53/79/345785379.db2.gz JUXPWZVYKAUGSB-UHFFFAOYSA-N 0 0 215.252 1.074 10 30 BDEERN CCOC(=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000137447964 345802339 /nfs/dbraw/zinc/80/23/39/345802339.db2.gz JRFDVJVSCNEVLL-VMPITWQZSA-N 0 0 249.222 1.740 10 30 BDEERN CC(C)=NOc1cnc2c(N)noc2c1 ZINC000141894095 345852936 /nfs/dbraw/zinc/85/29/36/345852936.db2.gz ZPMXDLHAOZSLOK-UHFFFAOYSA-N 0 0 206.205 1.580 10 30 BDEERN C=C(CP(=O)(OC)OC)C(=O)OCC ZINC000034544303 345831563 /nfs/dbraw/zinc/83/15/63/345831563.db2.gz PYRYUPCOKQYIKW-UHFFFAOYSA-N 0 0 222.177 1.592 10 30 BDEERN N#Cc1cc(Sc2nncs2)ccn1 ZINC000061815506 345951939 /nfs/dbraw/zinc/95/19/39/345951939.db2.gz YSUJLDPFEAHIMO-UHFFFAOYSA-N 0 0 220.282 1.956 10 30 BDEERN Cc1ccc(OCC[C@H](N)C#N)c(C)c1 ZINC000019666654 187313595 /nfs/dbraw/zinc/31/35/95/187313595.db2.gz KDQUJSZGQVHLLY-NSHDSACASA-N 0 0 204.273 1.923 10 30 BDEERN CC(C)N(C)c1ccc(/C(N)=N/O)cn1 ZINC000019424363 187313693 /nfs/dbraw/zinc/31/36/93/187313693.db2.gz BQIPSUXXKOGQDM-UHFFFAOYSA-N 0 0 208.265 1.021 10 30 BDEERN O=C(CS)N1CCc2ccc(F)cc21 ZINC000236212951 346211632 /nfs/dbraw/zinc/21/16/32/346211632.db2.gz BUDNUKROZASBJL-UHFFFAOYSA-N 0 0 211.261 1.645 10 30 BDEERN Cc1c2[nH]cnc2c(C#N)cc1NC=O ZINC000034076487 346189278 /nfs/dbraw/zinc/18/92/78/346189278.db2.gz QWMFHWNWTHHUPS-UHFFFAOYSA-N 0 0 200.201 1.311 10 30 BDEERN N#Cc1c(N)nsc1NC1CCCC1 ZINC000236364792 346232478 /nfs/dbraw/zinc/23/24/78/346232478.db2.gz OPECUGMTXQORJK-UHFFFAOYSA-N 0 0 208.290 1.951 10 30 BDEERN N#Cc1cnc(SC2COC2)c(N)c1 ZINC000236337441 346226568 /nfs/dbraw/zinc/22/65/68/346226568.db2.gz KIKKLAHAWFHVRN-UHFFFAOYSA-N 0 0 207.258 1.026 10 30 BDEERN C#Cc1cccc(NC(=O)CCS)c1 ZINC000236571481 346252668 /nfs/dbraw/zinc/25/26/68/346252668.db2.gz RUZKUVAKFUIDKH-UHFFFAOYSA-N 0 0 205.282 1.926 10 30 BDEERN C#CCOc1cc(CO)cc(OCC#C)c1 ZINC000034497238 346299423 /nfs/dbraw/zinc/29/94/23/346299423.db2.gz JMWCYNBFFIWYJK-UHFFFAOYSA-N 0 0 216.236 1.203 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H](O)C2)nc1 ZINC000309548793 347098420 /nfs/dbraw/zinc/09/84/20/347098420.db2.gz FDOPSIVYKWQMKU-GHMZBOCLSA-N 0 0 217.272 1.669 10 30 BDEERN NN=C(N)Nc1cc(Br)ccc1F ZINC000164590044 346610851 /nfs/dbraw/zinc/61/08/51/346610851.db2.gz CYIOWFYLYDBMKP-UHFFFAOYSA-N 0 0 247.071 1.189 10 30 BDEERN CCc1nc(C#N)cc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000308166201 346712562 /nfs/dbraw/zinc/71/25/62/346712562.db2.gz IKUVJFRSIIPSNC-MWLCHTKSSA-N 0 0 246.314 1.890 10 30 BDEERN N#Cc1cncc(N2CCC[C@@H]2CCCO)n1 ZINC000401447916 346713978 /nfs/dbraw/zinc/71/39/78/346713978.db2.gz JOQVJBCWTFHPBF-LLVKDONJSA-N 0 0 232.287 1.090 10 30 BDEERN Cc1nc(N[C@@H]2CCC[C@H](O)C2)ccc1C#N ZINC000589859633 346744448 /nfs/dbraw/zinc/74/44/48/346744448.db2.gz MISBOXCOPKGITR-NEPJUHHUSA-N 0 0 231.299 1.399 10 30 BDEERN Cc1nc(C#N)sc1-c1nccn1C ZINC000669380250 537986601 /nfs/dbraw/zinc/98/66/01/537986601.db2.gz KKKQIUJUSIJYBL-UHFFFAOYSA-N 0 0 204.258 1.724 10 30 BDEERN N#Cc1ccc(C[C@@H]2C[NH2+][C@H](C(=O)[O-])C2)cc1 ZINC000199481781 347434990 /nfs/dbraw/zinc/43/49/90/347434990.db2.gz XTGWBSMJMPPTAC-RYUDHWBXSA-N 0 0 230.267 1.163 10 30 BDEERN C[C@H]1CN(S(=O)(=O)CCCC#N)CCS1 ZINC000111340071 347476536 /nfs/dbraw/zinc/47/65/36/347476536.db2.gz BVGXZWZWOPZWMZ-VIFPVBQESA-N 0 0 248.373 1.057 10 30 BDEERN CCc1nc(C#N)cc(N2CCC[C@@H](O)[C@@H]2C)n1 ZINC000308358698 347482139 /nfs/dbraw/zinc/48/21/39/347482139.db2.gz CMAWBILILHWWEM-GXSJLCMTSA-N 0 0 246.314 1.260 10 30 BDEERN COc1ccc([C@@H]2C(C)=NOC2=O)cc1 ZINC000198718301 347664953 /nfs/dbraw/zinc/66/49/53/347664953.db2.gz VVESTJAZCHMQBY-JTQLQIEISA-N 0 0 205.213 1.712 10 30 BDEERN C=CCCN1C(=O)CC2(CC[C@H](O)C2)CC1=O ZINC000196256939 347852470 /nfs/dbraw/zinc/85/24/70/347852470.db2.gz WONZZGLFEGPVAY-JTQLQIEISA-N 0 0 237.299 1.243 10 30 BDEERN Cc1ccccc1OCCC/C(N)=N/O ZINC000019440432 179309863 /nfs/dbraw/zinc/30/98/63/179309863.db2.gz FSOYALKYKJFMSE-UHFFFAOYSA-N 0 0 208.261 1.900 10 30 BDEERN C#CCOc1nc(Cl)ccc1[N+](=O)[O-] ZINC000036925831 347964556 /nfs/dbraw/zinc/96/45/56/347964556.db2.gz ZRWJXOKOVQEXGK-UHFFFAOYSA-N 0 0 212.592 1.655 10 30 BDEERN C#C[C@@H](c1ccccc1)N1C(=O)CCC1=O ZINC000196872926 348046493 /nfs/dbraw/zinc/04/64/93/348046493.db2.gz XNVHIFVMQTUASK-NSHDSACASA-N 0 0 213.236 1.510 10 30 BDEERN CC(C)(O)C#C[C@](C)(O)c1ccccc1 ZINC000038283672 348112422 /nfs/dbraw/zinc/11/24/22/348112422.db2.gz WEAHJVGMHZDNNT-ZDUSSCGKSA-N 0 0 204.269 1.668 10 30 BDEERN COc1cccc(/C=N/C[C@H](C)O)c1O ZINC000308699445 348084960 /nfs/dbraw/zinc/08/49/60/348084960.db2.gz IEKMYMGRYHSNTD-OTIXFSKASA-N 0 0 209.245 1.201 10 30 BDEERN CCN(CC)C1(C#N)CCC2(CC1)OCCO2 ZINC000037355235 348345913 /nfs/dbraw/zinc/34/59/13/348345913.db2.gz SSTZIFVVLCIPPQ-UHFFFAOYSA-N 0 0 238.331 1.908 10 30 BDEERN N#Cc1ccccc1CN1CC(O)(C2CC2)C1 ZINC000089678617 362923029 /nfs/dbraw/zinc/92/30/29/362923029.db2.gz MNMMZFXLGJVNLG-UHFFFAOYSA-N 0 0 228.295 1.515 10 30 BDEERN CC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1C[C@@H]2C=O ZINC000198047249 348606409 /nfs/dbraw/zinc/60/64/09/348606409.db2.gz OKJLYHWOAIFPEB-VGMNWLOBSA-N 0 0 239.271 1.357 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1CCCC2(CC2)C1 ZINC000596968800 348636831 /nfs/dbraw/zinc/63/68/31/348636831.db2.gz SFDDQVRRMBXXIG-NXEZZACHSA-N 0 0 206.289 1.985 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(c2ccncc2C#N)C1 ZINC000401945000 348823106 /nfs/dbraw/zinc/82/31/06/348823106.db2.gz ISUBOALERKFDJU-MWLCHTKSSA-N 0 0 217.272 1.160 10 30 BDEERN C[C@H](C#N)n1cc(N)cc(Br)c1=O ZINC000725249183 538020278 /nfs/dbraw/zinc/02/02/78/538020278.db2.gz WKNCGESUXVZWIF-RXMQYKEDSA-N 0 0 242.076 1.278 10 30 BDEERN Cc1cnn(Cc2ccc(F)cc2/C(N)=N/O)c1 ZINC000071267166 179743808 /nfs/dbraw/zinc/74/38/08/179743808.db2.gz IALQXXBAEHGXSE-UHFFFAOYSA-N 0 0 248.261 1.473 10 30 BDEERN COC(=O)c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000616578130 349123934 /nfs/dbraw/zinc/12/39/34/349123934.db2.gz KCENKXWNAMKDAR-UHFFFAOYSA-N 0 0 206.157 1.253 10 30 BDEERN C=C(Br)CN1C[C@@H](F)C[C@H]1CO ZINC000307222543 349253857 /nfs/dbraw/zinc/25/38/57/349253857.db2.gz QYNXGPNKHPVPOM-YUMQZZPRSA-N 0 0 238.100 1.300 10 30 BDEERN O[C@@H]1COC[C@H]1C#Cc1ccccc1Cl ZINC000616581300 349263497 /nfs/dbraw/zinc/26/34/97/349263497.db2.gz MPVYSXGNQDETOB-ZYHUDNBSSA-N 0 0 222.671 1.699 10 30 BDEERN C[C@H]1c2ccccc2O[C@H]1C(=O)NC1(C#N)CC1 ZINC000160947893 349342267 /nfs/dbraw/zinc/34/22/67/349342267.db2.gz DXNQSIQUSRELLR-JOYOIKCWSA-N 0 0 242.278 1.723 10 30 BDEERN CCOC(C#CC[C@@H](O)CC)OCC ZINC000725254120 538043102 /nfs/dbraw/zinc/04/31/02/538043102.db2.gz JRDUXXBBQCXDRJ-JTQLQIEISA-N 0 0 200.278 1.550 10 30 BDEERN CCOC(C#C[C@@H]1CCC[C@@H]1O)OCC ZINC000725254162 538044104 /nfs/dbraw/zinc/04/41/04/538044104.db2.gz OMZFMGQNHXCIFK-QWRGUYRKSA-N 0 0 212.289 1.550 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CO[C@@H](C)C2 ZINC000401877699 538046561 /nfs/dbraw/zinc/04/65/61/538046561.db2.gz MPXPSYXQALALRU-LSJOCFKGSA-N 0 0 214.261 1.132 10 30 BDEERN N#C[C@@]1(NCc2ccccc2)CCN2CCC[C@H]21 ZINC000228014281 350006735 /nfs/dbraw/zinc/00/67/35/350006735.db2.gz DJKVJVMXUNVPPK-GJZGRUSLSA-N 0 0 241.338 1.907 10 30 BDEERN CS(=O)(=O)OCc1ccnc2ncccc12 ZINC000218360775 350089896 /nfs/dbraw/zinc/08/98/96/350089896.db2.gz IXSIIFABAUUJLY-UHFFFAOYSA-N 0 0 238.268 1.106 10 30 BDEERN C#CCCCC(C(=O)OCC)C(=O)OCC ZINC000071765831 350130593 /nfs/dbraw/zinc/13/05/93/350130593.db2.gz MXRNTIWLOJHNET-UHFFFAOYSA-N 0 0 226.272 1.532 10 30 BDEERN Cc1nccn1Cc1ccc(C#N)cc1N ZINC000090563275 180268091 /nfs/dbraw/zinc/26/80/91/180268091.db2.gz POUGKTDLOAKWFX-UHFFFAOYSA-N 0 0 212.256 1.694 10 30 BDEERN C=C(F)[C@@]1(CC(=O)OC)CCCOC1 ZINC000725260765 538083872 /nfs/dbraw/zinc/08/38/72/538083872.db2.gz ZMEGSQODUTXMFT-SNVBAGLBSA-N 0 0 202.225 1.830 10 30 BDEERN Cc1nn(-c2ncccc2C#N)c(C)c1N ZINC000040516641 180332524 /nfs/dbraw/zinc/33/25/24/180332524.db2.gz FCHCQXUOSDAFSU-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C(C)C)c1N ZINC000042528872 180352603 /nfs/dbraw/zinc/35/26/03/180352603.db2.gz ZPBAPLWKJKWQGX-UHFFFAOYSA-N 0 0 221.308 1.439 10 30 BDEERN N#Cc1ccc([C@@H]2CCN(C(N)=O)CCO2)cc1 ZINC000616591889 350425709 /nfs/dbraw/zinc/42/57/09/350425709.db2.gz ANTVRIFUWXMZMO-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN Cc1nn(C)cc1Nc1ccc(C#N)cn1 ZINC000226226767 180377158 /nfs/dbraw/zinc/37/71/58/180377158.db2.gz IGSZORRSGUZPMU-UHFFFAOYSA-N 0 0 213.244 1.739 10 30 BDEERN N#CCn1nc(-c2ccsc2)cc1N ZINC000409441686 350482313 /nfs/dbraw/zinc/48/23/13/350482313.db2.gz ZJQCMEMENCDNAG-UHFFFAOYSA-N 0 0 204.258 1.717 10 30 BDEERN Cc1nnc(Br)c(C#N)c1C ZINC000087615432 180397941 /nfs/dbraw/zinc/39/79/41/180397941.db2.gz SGSZPSPKDRQWII-UHFFFAOYSA-N 0 0 212.050 1.728 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@H](O)C2)nn1 ZINC000309517991 350694559 /nfs/dbraw/zinc/69/45/59/350694559.db2.gz AMAIMHNOQGCCKP-SCZZXKLOSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1cccnc1N[C@@H]1CCC[C@@H](O)C1 ZINC000309519063 350695270 /nfs/dbraw/zinc/69/52/70/350695270.db2.gz AXJGHDUZWGRDJA-GHMZBOCLSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H](O)C2)nc1 ZINC000309548808 350747616 /nfs/dbraw/zinc/74/76/16/350747616.db2.gz FDOPSIVYKWQMKU-QWRGUYRKSA-N 0 0 217.272 1.669 10 30 BDEERN C=C[C@@H](N[C@@H](CO)c1ccccc1)C(=O)OC ZINC000304229268 350763957 /nfs/dbraw/zinc/76/39/57/350763957.db2.gz RBTIRONNGBHLAY-NEPJUHHUSA-N 0 0 235.283 1.037 10 30 BDEERN C[C@@H]1C[C@](C#N)(NCc2ccccc2)CO1 ZINC000401363607 350781192 /nfs/dbraw/zinc/78/11/92/350781192.db2.gz DBJYDPRKOOSJPV-DGCLKSJQSA-N 0 0 216.284 1.847 10 30 BDEERN Cc1cnc(N2CCC[C@H](C=O)C2)nc1 ZINC000063049374 350813441 /nfs/dbraw/zinc/81/34/41/350813441.db2.gz KCOXPCXWRQNOAE-JTQLQIEISA-N 0 0 205.261 1.200 10 30 BDEERN C=C([C@@H](O)c1ccn(C)n1)C(F)(F)F ZINC000306702084 350851033 /nfs/dbraw/zinc/85/10/33/350851033.db2.gz HNMOYOBUZDOPOL-SSDOTTSWSA-N 0 0 206.167 1.572 10 30 BDEERN O=C[C@]1(C2CCOCC2)CCCS1 ZINC000306732004 350901784 /nfs/dbraw/zinc/90/17/84/350901784.db2.gz RFWVMSBCGXQEJE-JTQLQIEISA-N 0 0 200.303 1.878 10 30 BDEERN C#CCON=c1nc(OC)[nH]cc1Cl ZINC000306733666 350903325 /nfs/dbraw/zinc/90/33/25/350903325.db2.gz TZRCJYRUBVLLEG-UHFFFAOYSA-N 0 0 213.624 1.115 10 30 BDEERN CC(C)(C)OC(=O)N1CCCC[C@]1(C=O)CO ZINC000306736328 350907308 /nfs/dbraw/zinc/90/73/08/350907308.db2.gz XJUMUQLVJGEHRJ-LBPRGKRZSA-N 0 0 243.303 1.337 10 30 BDEERN Cc1cc([N+](=O)[O-])c(OCC#N)cc1F ZINC000306812252 351082251 /nfs/dbraw/zinc/08/22/51/351082251.db2.gz YTESLTPQLNKONJ-UHFFFAOYSA-N 0 0 210.164 1.945 10 30 BDEERN N#Cc1ccc([C@H]2COCCN2C(N)=O)cc1 ZINC000616641384 351147911 /nfs/dbraw/zinc/14/79/11/351147911.db2.gz HOHJZZMXVXQQQT-LLVKDONJSA-N 0 0 231.255 1.010 10 30 BDEERN CC(=O)N1CCCO[C@@H](c2ccc(C#N)cc2)C1 ZINC000616655112 351192720 /nfs/dbraw/zinc/19/27/20/351192720.db2.gz STKKUFHNKGHBLA-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN CC(C)[C@]1(C)C[C@H]1NC(=O)C#CBr ZINC000306857490 351183748 /nfs/dbraw/zinc/18/37/48/351183748.db2.gz ZXEMLKPVHQFMCW-SCZZXKLOSA-N 0 0 244.132 1.893 10 30 BDEERN N#CC(C#N)c1ncc2ccsc2n1 ZINC000306825868 351134066 /nfs/dbraw/zinc/13/40/66/351134066.db2.gz YGCGAYPSFVBUKL-UHFFFAOYSA-N 0 0 200.226 1.822 10 30 BDEERN COC(=O)N1CCOC[C@H]1c1ccccc1C#N ZINC000616639600 351144154 /nfs/dbraw/zinc/14/41/54/351144154.db2.gz PWPSVZCKPBKVRP-LBPRGKRZSA-N 0 0 246.266 1.698 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(OC)c1C ZINC000222920180 351235858 /nfs/dbraw/zinc/23/58/58/351235858.db2.gz AXNOSUMFIOZSSF-UHFFFAOYSA-N 0 0 219.240 1.591 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CSC[C@H]1C ZINC000306874262 351268951 /nfs/dbraw/zinc/26/89/51/351268951.db2.gz ZLWOUPXIOFOOQX-VQVTYTSYSA-N 0 0 205.348 1.172 10 30 BDEERN C=C(Br)CN=C(NC#N)SC ZINC000168315235 351375874 /nfs/dbraw/zinc/37/58/74/351375874.db2.gz XUCIJOBOVXGHPC-UHFFFAOYSA-N 0 0 234.122 1.685 10 30 BDEERN C[C@H]1CN(c2nccc(C#N)n2)CCS1 ZINC000231906034 351455038 /nfs/dbraw/zinc/45/50/38/351455038.db2.gz ZIVLDYVXYQTJCW-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN CC(C)Sc1nccc(/C(N)=N/O)n1 ZINC000231937992 351472643 /nfs/dbraw/zinc/47/26/43/351472643.db2.gz POJGBYGCFGQVGP-UHFFFAOYSA-N 0 0 212.278 1.072 10 30 BDEERN C=CCSc1nc(NN)ncc1F ZINC000307196137 351596067 /nfs/dbraw/zinc/59/60/67/351596067.db2.gz NZDJWGROTGYDOL-UHFFFAOYSA-N 0 0 200.242 1.179 10 30 BDEERN CC[C@H](C)[C@@H](COS(C)(=O)=O)OC ZINC000307254082 351788852 /nfs/dbraw/zinc/78/88/52/351788852.db2.gz WUMIAXIYHSMHRU-JGVFFNPUSA-N 0 0 210.295 1.024 10 30 BDEERN Cc1nn(C)cc1[C@@H]1CCC[C@@H](C=O)O1 ZINC000307254433 351789717 /nfs/dbraw/zinc/78/97/17/351789717.db2.gz XVMSPSASZQELOX-ONGXEEELSA-N 0 0 208.261 1.538 10 30 BDEERN COc1cc(F)cc(NC(=O)CS)c1 ZINC000300885424 363098430 /nfs/dbraw/zinc/09/84/30/363098430.db2.gz ASVDLFZUYCYSPB-UHFFFAOYSA-N 0 0 215.249 1.703 10 30 BDEERN O=C[C@H](O)Cc1ccc(Br)o1 ZINC000307320677 351999734 /nfs/dbraw/zinc/99/97/34/351999734.db2.gz PCSJFNLYGWWSKB-RXMQYKEDSA-N 0 0 219.034 1.144 10 30 BDEERN N#CCNc1cnn(Cc2ccccc2)c1 ZINC000307470101 352617457 /nfs/dbraw/zinc/61/74/57/352617457.db2.gz UWWLYVKJCZODRG-UHFFFAOYSA-N 0 0 212.256 1.867 10 30 BDEERN C[C@@H](S)C(=O)N1CCS[C@H](C)CC1 ZINC000307537160 352640806 /nfs/dbraw/zinc/64/08/06/352640806.db2.gz QIALKCCSOYYKEL-HTQZYQBOSA-N 0 0 219.375 1.659 10 30 BDEERN Cc1csc(C[C@]2(C=O)CCOC2)n1 ZINC000307562978 352651027 /nfs/dbraw/zinc/65/10/27/352651027.db2.gz LYEBSGPHWQDAIX-JTQLQIEISA-N 0 0 211.286 1.600 10 30 BDEERN C#C[C@H](C)Oc1cc(N)ncc1Br ZINC000307586294 352661547 /nfs/dbraw/zinc/66/15/47/352661547.db2.gz PKGSBENCTDXIBW-LURJTMIESA-N 0 0 241.088 1.827 10 30 BDEERN C#CCC(=O)Nc1ccc(Br)nc1 ZINC000232474585 352740544 /nfs/dbraw/zinc/74/05/44/352740544.db2.gz XTDOWUJPWIDWSX-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN N#Cc1cnn(CC(=O)c2ccco2)c1 ZINC000307653862 352741582 /nfs/dbraw/zinc/74/15/82/352741582.db2.gz UYONBEDANCIMPO-UHFFFAOYSA-N 0 0 201.185 1.231 10 30 BDEERN CC[C@@H](S)C(=O)Nc1cc(C)n(C)n1 ZINC000307675218 352753411 /nfs/dbraw/zinc/75/34/11/352753411.db2.gz FLSNINFDCCWPNP-SSDOTTSWSA-N 0 0 213.306 1.375 10 30 BDEERN N#Cc1ncnc2c1nnn2-c1ccccc1 ZINC000096912211 187923458 /nfs/dbraw/zinc/92/34/58/187923458.db2.gz XRWNNIXSKNHOMN-UHFFFAOYSA-N 0 0 222.211 1.082 10 30 BDEERN N#CCCn1nc(-c2ccco2)cc1N ZINC000037295040 187933875 /nfs/dbraw/zinc/93/38/75/187933875.db2.gz QAAIXIRERJBHEY-UHFFFAOYSA-N 0 0 202.217 1.639 10 30 BDEERN N#C[C@H](NC1CC1)c1ccc2c(c1)OCO2 ZINC000020175712 187935981 /nfs/dbraw/zinc/93/59/81/187935981.db2.gz QTLJIPPAVILPKA-JTQLQIEISA-N 0 0 216.240 1.732 10 30 BDEERN CC(C)(C#N)Cn1cc(Br)c(N)n1 ZINC000405104872 353106872 /nfs/dbraw/zinc/10/68/72/353106872.db2.gz PCBDIOSINWWKJZ-UHFFFAOYSA-N 0 0 243.108 1.608 10 30 BDEERN CC(C)CNC(=O)C#CBr ZINC000307718962 353108673 /nfs/dbraw/zinc/10/86/73/353108673.db2.gz QEGZUDJBLFSPRY-UHFFFAOYSA-N 0 0 204.067 1.114 10 30 BDEERN Cc1cc(Br)ccc1N/C(N)=N/O ZINC000052833477 353108992 /nfs/dbraw/zinc/10/89/92/353108992.db2.gz WRVQYBPAJRAZQY-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN N#CCCCNC(=O)c1cccc(N)c1 ZINC000054138613 188006314 /nfs/dbraw/zinc/00/63/14/188006314.db2.gz NRMLBVLTQXXSQK-UHFFFAOYSA-N 0 0 203.245 1.302 10 30 BDEERN C=CCn1c(C)c(C)c2c1ncnc2N ZINC000026673625 188009967 /nfs/dbraw/zinc/00/99/67/188009967.db2.gz MQKQWVPBLVBURA-UHFFFAOYSA-N 0 0 202.261 1.816 10 30 BDEERN C=CCn1cc(C(OCC)OCC)nn1 ZINC000029127744 188010583 /nfs/dbraw/zinc/01/05/83/188010583.db2.gz YEINZHUJXGNIKH-UHFFFAOYSA-N 0 0 211.265 1.536 10 30 BDEERN CCC[C@@H](C#N)C(=O)N1CCCOCC1 ZINC000061920833 188014168 /nfs/dbraw/zinc/01/41/68/188014168.db2.gz UDDLPGIUKJLEEG-JTQLQIEISA-N 0 0 210.277 1.175 10 30 BDEERN CC[C@H](C#N)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398779363 353138929 /nfs/dbraw/zinc/13/89/29/353138929.db2.gz GCKXNDQTSJHBHH-WRWGMCAJSA-N 0 0 236.315 1.156 10 30 BDEERN C=CCn1cnc2ccc(N)cc2c1=O ZINC000052924005 188046818 /nfs/dbraw/zinc/04/68/18/188046818.db2.gz ZPGHLLYHHKHWAK-UHFFFAOYSA-N 0 0 201.229 1.165 10 30 BDEERN C=CCc1c(C)nc(NC[C@@H]2CCCO2)[nH]c1=O ZINC000058824243 188049448 /nfs/dbraw/zinc/04/94/48/188049448.db2.gz FNURDHGFUGUWGG-JTQLQIEISA-N 0 0 249.314 1.398 10 30 BDEERN C=CCCC(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000127232231 353265435 /nfs/dbraw/zinc/26/54/35/353265435.db2.gz FOWLFOGVIXBTHV-LBPRGKRZSA-N 0 0 248.330 1.483 10 30 BDEERN Cc1cc(C)c2c(ccnc2C(N)=NO)c1 ZINC000521400914 363214203 /nfs/dbraw/zinc/21/42/03/363214203.db2.gz GKWUKTFHSIFOIF-UHFFFAOYSA-N 0 0 215.256 1.946 10 30 BDEERN C#Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)c1 ZINC000076099904 353331356 /nfs/dbraw/zinc/33/13/56/353331356.db2.gz VPUGPGXWDYECPM-JOYOIKCWSA-N 0 0 242.278 1.131 10 30 BDEERN C#Cc1nc(I)oc1C ZINC000230400320 353493346 /nfs/dbraw/zinc/49/33/46/353493346.db2.gz NRHIAWYXQVJNDJ-UHFFFAOYSA-N 0 0 233.008 1.569 10 30 BDEERN C=C[C@](C)(CC)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000135043816 353524899 /nfs/dbraw/zinc/52/48/99/353524899.db2.gz LPDBSXGANWMXED-GXFFZTMASA-N 0 0 248.330 1.311 10 30 BDEERN N#CC1(NC[C@H]2CCCO2)CCSCC1 ZINC000041048782 181030530 /nfs/dbraw/zinc/03/05/30/181030530.db2.gz BVZZVTYAYGVAJI-SNVBAGLBSA-N 0 0 226.345 1.544 10 30 BDEERN N#CC(C#N)c1ccc(Br)cn1 ZINC000205013305 181027976 /nfs/dbraw/zinc/02/79/76/181027976.db2.gz VFTDUVQHWCLDTO-UHFFFAOYSA-N 0 0 222.045 1.975 10 30 BDEERN N#CC1(N2CCCS2(=O)=O)CCCCCC1 ZINC000040366142 181029541 /nfs/dbraw/zinc/02/95/41/181029541.db2.gz GRPMGUBBMHKHEH-UHFFFAOYSA-N 0 0 242.344 1.638 10 30 BDEERN N#CCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000006329933 181034242 /nfs/dbraw/zinc/03/42/42/181034242.db2.gz YAKSGNGEWQYAKS-UHFFFAOYSA-N 0 0 223.163 1.586 10 30 BDEERN N#CCc1nc(C(=O)c2ccccc2)no1 ZINC000034092270 181049963 /nfs/dbraw/zinc/04/99/63/181049963.db2.gz SDGSVRZJPOPTNN-UHFFFAOYSA-N 0 0 213.196 1.367 10 30 BDEERN N#CCc1noc(-c2ccc(F)cc2)n1 ZINC000071508532 181050815 /nfs/dbraw/zinc/05/08/15/181050815.db2.gz ADSIFSGCLQTTQS-UHFFFAOYSA-N 0 0 203.176 1.942 10 30 BDEERN N#C[C@@H](Cc1ccccc1)NC[C@H]1CCCO1 ZINC000037939939 181055286 /nfs/dbraw/zinc/05/52/86/181055286.db2.gz DKVATLILROCVKV-ZIAGYGMSSA-N 0 0 230.311 1.890 10 30 BDEERN N#C[C@@H](Cc1ccccc1)C(=O)N1CCOCC1 ZINC000034584293 181055355 /nfs/dbraw/zinc/05/53/55/181055355.db2.gz FSCSJPCSYNFZSV-CYBMUJFWSA-N 0 0 244.294 1.228 10 30 BDEERN N#C[C@@H](N)CCSC1CCOCC1 ZINC000062460534 181055729 /nfs/dbraw/zinc/05/57/29/181055729.db2.gz VZJWFLCJTASJSN-QMMMGPOBSA-N 0 0 200.307 1.140 10 30 BDEERN N#C[C@@H](NCCO)c1ccccc1C(F)(F)F ZINC000020176299 181057003 /nfs/dbraw/zinc/05/70/03/181057003.db2.gz MRZLZLCKKITIOL-SNVBAGLBSA-N 0 0 244.216 1.852 10 30 BDEERN N#C[C@@H](NCCO)c1ccc(F)cc1F ZINC000053707810 181057024 /nfs/dbraw/zinc/05/70/24/181057024.db2.gz QPWSYMRDIKNITH-SNVBAGLBSA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@@H](NCCO)c1ccc(Cl)c(F)c1 ZINC000053708220 181057061 /nfs/dbraw/zinc/05/70/61/181057061.db2.gz UEKSKZXMENOFTH-SNVBAGLBSA-N 0 0 228.654 1.626 10 30 BDEERN N#CCc1ccc(N[C@@H]2CCCCNC2=O)cc1 ZINC000052684627 181048475 /nfs/dbraw/zinc/04/84/75/181048475.db2.gz ASXKZSOHXRYPBV-CYBMUJFWSA-N 0 0 243.310 1.833 10 30 BDEERN N#C[C@H](N)c1cc(Cl)c2c(c1)OCCO2 ZINC000036805049 181065023 /nfs/dbraw/zinc/06/50/23/181065023.db2.gz KQUFXVMIKNGEBX-QMMMGPOBSA-N 0 0 224.647 1.635 10 30 BDEERN N#C[C@H](NCCO)c1ccccc1C(F)(F)F ZINC000020176298 181065864 /nfs/dbraw/zinc/06/58/64/181065864.db2.gz MRZLZLCKKITIOL-JTQLQIEISA-N 0 0 244.216 1.852 10 30 BDEERN N#C[C@H](NC1CCCCC1)[C@@H]1CCOC1 ZINC000037969337 181066066 /nfs/dbraw/zinc/06/60/66/181066066.db2.gz IMNOQIMHDHPTLW-PWSUYJOCSA-N 0 0 208.305 1.837 10 30 BDEERN N#C[C@@H]1CCCCC[C@@H]1N[C@@H]1CCCNC1=O ZINC000054828790 181058857 /nfs/dbraw/zinc/05/88/57/181058857.db2.gz TZUDLKNQPGBAES-SDDRHHMPSA-N 0 0 235.331 1.327 10 30 BDEERN N#C[C@H]([C@H]1CCCOC1)N1CCCCC1 ZINC000111322411 181066813 /nfs/dbraw/zinc/06/68/13/181066813.db2.gz HPVMVASJDXSMCH-NWDGAFQWSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000049201077 181060077 /nfs/dbraw/zinc/06/00/77/181060077.db2.gz TZJYTZICOAVBNI-NSHDSACASA-N 0 0 200.241 1.815 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1N1CC[C@H](N2CCOCC2)C1 ZINC000062980029 181060097 /nfs/dbraw/zinc/06/00/97/181060097.db2.gz WIXMJOUMYBEAGD-IHRRRGAJSA-N 0 0 249.358 1.085 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cccc(O)c1 ZINC000061889209 181060159 /nfs/dbraw/zinc/06/01/59/181060159.db2.gz GYDJNNXXTFWECD-CMPLNLGQSA-N 0 0 230.267 1.814 10 30 BDEERN N#C[C@H](C1CCCCC1)N1C(=O)CCCC1=O ZINC000040222257 181062509 /nfs/dbraw/zinc/06/25/09/181062509.db2.gz COSROPIHECZFLD-LLVKDONJSA-N 0 0 234.299 1.998 10 30 BDEERN N#C[C@H]([C@@H]1CCCOC1)N1CCCCC1 ZINC000111322408 181066854 /nfs/dbraw/zinc/06/68/54/181066854.db2.gz HPVMVASJDXSMCH-VXGBXAGGSA-N 0 0 208.305 1.791 10 30 BDEERN N#Cc1c(Cl)cccc1-n1cnc(N)n1 ZINC000052907556 181073700 /nfs/dbraw/zinc/07/37/00/181073700.db2.gz AJUGOKHMDCJDMG-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(N)cc1 ZINC000061890588 181069714 /nfs/dbraw/zinc/06/97/14/181069714.db2.gz HXEJQENQXJNTHO-ZYHUDNBSSA-N 0 0 229.283 1.691 10 30 BDEERN N#C[C@H]1Cc2cccc(Cl)c2NC1=O ZINC000011983807 181070775 /nfs/dbraw/zinc/07/07/75/181070775.db2.gz POINPDKCUXGEKZ-SSDOTTSWSA-N 0 0 206.632 1.974 10 30 BDEERN N#Cc1cc(Br)cc(C=O)n1 ZINC000095765583 181081969 /nfs/dbraw/zinc/08/19/69/181081969.db2.gz HEAKGHDYJDVLFQ-UHFFFAOYSA-N 0 0 211.018 1.528 10 30 BDEERN N#Cc1cc(Cl)ccc1NCCn1ccnn1 ZINC000136313081 181087073 /nfs/dbraw/zinc/08/70/73/181087073.db2.gz YTLZADZWZGLDKW-UHFFFAOYSA-N 0 0 247.689 1.915 10 30 BDEERN N#Cc1cc2c(nc1NCc1nc[nH]n1)CCC2 ZINC000042804344 181094101 /nfs/dbraw/zinc/09/41/01/181094101.db2.gz VIKMHAZKBGPKBE-UHFFFAOYSA-N 0 0 240.270 1.172 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)NC1CC1 ZINC000054456804 181088971 /nfs/dbraw/zinc/08/89/71/181088971.db2.gz AJGIROFWRCTRQW-UHFFFAOYSA-N 0 0 216.244 1.424 10 30 BDEERN N#Cc1cc(N)cnc1NCC1CCOCC1 ZINC000104189111 181088981 /nfs/dbraw/zinc/08/89/81/181088981.db2.gz PUQUEZKIFULAKU-UHFFFAOYSA-N 0 0 232.287 1.374 10 30 BDEERN N#Cc1cc(N)cnc1SC1CCOCC1 ZINC000062053806 181090152 /nfs/dbraw/zinc/09/01/52/181090152.db2.gz ZHUSBIXDQWNCKH-UHFFFAOYSA-N 0 0 235.312 1.807 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1NCc1ncc[nH]1 ZINC000049715373 181092608 /nfs/dbraw/zinc/09/26/08/181092608.db2.gz RVAJYYNHDUWBBZ-UHFFFAOYSA-N 0 0 243.226 1.802 10 30 BDEERN N#Cc1ccc(C(=O)Cn2cncn2)cc1 ZINC000034161397 181096915 /nfs/dbraw/zinc/09/69/15/181096915.db2.gz HESQOOGWZWYVSZ-UHFFFAOYSA-N 0 0 212.212 1.033 10 30 BDEERN N#Cc1ccc(CN2CCOC2=O)c(F)c1 ZINC000019841284 181104602 /nfs/dbraw/zinc/10/46/02/181104602.db2.gz FZIMCNSQJLNPTP-UHFFFAOYSA-N 0 0 220.203 1.650 10 30 BDEERN N#Cc1ccc(Cl)cc1NCCn1ccnn1 ZINC000132460286 181112040 /nfs/dbraw/zinc/11/20/40/181112040.db2.gz YUGKHTSRRCKAKF-UHFFFAOYSA-N 0 0 247.689 1.915 10 30 BDEERN N#Cc1ccc(NCc2ncc[nH]2)cc1C#N ZINC000083352494 181124906 /nfs/dbraw/zinc/12/49/06/181124906.db2.gz KOJBOVDJVQZXBU-UHFFFAOYSA-N 0 0 223.239 1.765 10 30 BDEERN N#Cc1ccc(N[C@H]2CCCCC[C@@H]2CO)nn1 ZINC000301909364 181125678 /nfs/dbraw/zinc/12/56/78/181125678.db2.gz BASBANVGKOJZEX-PWSUYJOCSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1ccc(O[C@@H]2CCCCNC2=O)cc1 ZINC000019814486 181129016 /nfs/dbraw/zinc/12/90/16/181129016.db2.gz LXVZKWMBHCMAMA-GFCCVEGCSA-N 0 0 230.267 1.606 10 30 BDEERN N#Cc1ccc2c(c1)CC[C@H]1CC(=O)NN=C21 ZINC000026377784 181132379 /nfs/dbraw/zinc/13/23/79/181132379.db2.gz QLBDZFYFCZJNTM-JTQLQIEISA-N 0 0 225.251 1.345 10 30 BDEERN N#Cc1ccc2c(c1)CN[C@@H](C(F)F)C2 ZINC000013686968 181132428 /nfs/dbraw/zinc/13/24/28/181132428.db2.gz OMLXOFVFPCUMJN-SNVBAGLBSA-N 0 0 208.211 1.838 10 30 BDEERN N#Cc1ccccc1CN1CCC(=O)CC1=O ZINC000299889435 181145759 /nfs/dbraw/zinc/14/57/59/181145759.db2.gz JJQHMFSAHBQNBA-UHFFFAOYSA-N 0 0 228.251 1.250 10 30 BDEERN N#Cc1ccccc1C[C@@H]1COCC[C@@H]1O ZINC000095078345 181146706 /nfs/dbraw/zinc/14/67/06/181146706.db2.gz RVRRIJVEYCKICG-OLZOCXBDSA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1ccccc1NC(=O)CCCCO ZINC000049816574 181148151 /nfs/dbraw/zinc/14/81/51/181148151.db2.gz QGXOJHODIIEGIW-UHFFFAOYSA-N 0 0 218.256 1.659 10 30 BDEERN N#Cc1ccccc1N1C[C@@H](C#N)CC1=O ZINC000033433175 181148280 /nfs/dbraw/zinc/14/82/80/181148280.db2.gz GDOZBTSWXJQBNW-SECBINFHSA-N 0 0 211.224 1.435 10 30 BDEERN N#Cc1cccnc1-c1nsc(N)n1 ZINC000067173913 181151269 /nfs/dbraw/zinc/15/12/69/181151269.db2.gz AXWJFLSKPXCHQZ-UHFFFAOYSA-N 0 0 203.230 1.054 10 30 BDEERN N#Cc1cccnc1Sc1ncccn1 ZINC000019870123 181153845 /nfs/dbraw/zinc/15/38/45/181153845.db2.gz NADZCOTUUIMFAL-UHFFFAOYSA-N 0 0 214.253 1.894 10 30 BDEERN N#Cc1nccnc1NCC[C@@H]1CCCO1 ZINC000054377674 181174096 /nfs/dbraw/zinc/17/40/96/181174096.db2.gz VKZHECBCHADXTQ-VIFPVBQESA-N 0 0 218.260 1.329 10 30 BDEERN N#Cc1nccnc1OCc1ccccc1 ZINC000054379553 181175547 /nfs/dbraw/zinc/17/55/47/181175547.db2.gz DWTHWMWWBYNXRI-UHFFFAOYSA-N 0 0 211.224 1.927 10 30 BDEERN N/C(=N/O)[C@@H]1CCC[C@@H]1NC(=O)c1ccccc1 ZINC000061887420 181179160 /nfs/dbraw/zinc/17/91/60/181179160.db2.gz SHCRAIPNGYZHSY-MNOVXSKESA-N 0 0 247.298 1.332 10 30 BDEERN N/C(=N/O)[C@H](NC(=O)CC1CC1)c1ccccc1 ZINC000049732408 181179692 /nfs/dbraw/zinc/17/96/92/181179692.db2.gz KUEUVLXAFLSFBU-GFCCVEGCSA-N 0 0 247.298 1.390 10 30 BDEERN N/C(=N\O)c1ccc(Sc2nc[nH]n2)cc1 ZINC000019866379 181181085 /nfs/dbraw/zinc/18/10/85/181181085.db2.gz CBWINIDMIWNMPU-UHFFFAOYSA-N 0 0 235.272 1.050 10 30 BDEERN N/C(=N\O)c1cn(-c2ccc(Cl)cc2)nn1 ZINC000085345892 181181137 /nfs/dbraw/zinc/18/11/37/181181137.db2.gz VFYCLTYHFGJXPW-UHFFFAOYSA-N 0 0 237.650 1.015 10 30 BDEERN N/C(=N\O)c1cccnc1N1CCCCCC1 ZINC000019477763 181181762 /nfs/dbraw/zinc/18/17/62/181181762.db2.gz ZIRVJJQDDYEDJD-UHFFFAOYSA-N 0 0 234.303 1.557 10 30 BDEERN N/C(CC[N@@H+]1CCc2sccc2C1)=N\O ZINC000019514402 181182582 /nfs/dbraw/zinc/18/25/82/181182582.db2.gz NGFSHXXLABGWGN-UHFFFAOYSA-N 0 0 225.317 1.243 10 30 BDEERN N/C(CCN(c1ccc(F)cn1)C1CC1)=N\O ZINC000042546717 181182591 /nfs/dbraw/zinc/18/25/91/181182591.db2.gz WAEOUBOEJRDDOI-UHFFFAOYSA-N 0 0 238.266 1.326 10 30 BDEERN N/C(CCCOC1CCCCC1)=N\O ZINC000019511048 181182655 /nfs/dbraw/zinc/18/26/55/181182655.db2.gz NORVUCAPQPNMFE-UHFFFAOYSA-N 0 0 200.282 1.862 10 30 BDEERN N/C(CC[N@H+](C[C@@H]1CCCCO1)C1CC1)=N/O ZINC000042546110 181182996 /nfs/dbraw/zinc/18/29/96/181182996.db2.gz HABKFPDBWUEBCC-NSHDSACASA-N 0 0 241.335 1.156 10 30 BDEERN C#C[C@@H](Cc1ccc(Br)cc1)NN ZINC000166106409 355292196 /nfs/dbraw/zinc/29/21/96/355292196.db2.gz LSCORJUOFTVGJL-JTQLQIEISA-N 0 0 239.116 1.457 10 30 BDEERN Cc1ccc2c(c1)[C@H](OS(C)(=O)=O)CC2 ZINC000166203724 355329604 /nfs/dbraw/zinc/32/96/04/355329604.db2.gz AEIBASPCMAAMJF-LLVKDONJSA-N 0 0 226.297 1.959 10 30 BDEERN N=NC(N)Nc1ccc(Cl)cc1Cl ZINC000006091919 355858137 /nfs/dbraw/zinc/85/81/37/355858137.db2.gz NKCWTAPQVGYYCY-UHFFFAOYSA-N 0 0 219.075 1.403 10 30 BDEERN C#CCOc1ccc(N)cc1C(=O)NCCCC ZINC000001842725 191944070 /nfs/dbraw/zinc/94/40/70/191944070.db2.gz DXHYQIJBUNRPJT-UHFFFAOYSA-N 0 0 246.310 1.811 10 30 in-man BDEERN C=C(C)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000336342762 356343696 /nfs/dbraw/zinc/34/36/96/356343696.db2.gz CIRDIDBKMGSKBV-QWRGUYRKSA-N 0 0 219.284 1.904 10 30 BDEERN N#Cc1ccc(C(=O)CSCCO)cc1 ZINC000035224916 356418668 /nfs/dbraw/zinc/41/86/68/356418668.db2.gz NTCGXQSBUUWQSA-UHFFFAOYSA-N 0 0 221.281 1.466 10 30 BDEERN NC(=O)[C@@]1(CCCc2ccccc2)CO1 ZINC000040639528 181276385 /nfs/dbraw/zinc/27/63/85/181276385.db2.gz FRCUSHXWBYNEAV-GFCCVEGCSA-N 0 0 205.257 1.264 10 30 BDEERN N#C[C@H]1COCCN1C[C@@H]1CCCC1(F)F ZINC000336186932 134121274 /nfs/dbraw/zinc/12/12/74/134121274.db2.gz GGRANMDQJJRBTB-UWVGGRQHSA-N 0 0 230.258 1.646 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H](C=O)C2(CC2)C1 ZINC000675050712 538472950 /nfs/dbraw/zinc/47/29/50/538472950.db2.gz JYMNJYSFLRQUPF-SECBINFHSA-N 0 0 225.288 1.832 10 30 BDEERN CN1CCN(C(=O)CC2CC(C)(C)C2)C[C@@H]1C#N ZINC000336439587 134147185 /nfs/dbraw/zinc/14/71/85/134147185.db2.gz RCEOTCLRTZVBKW-LBPRGKRZSA-N 0 0 249.358 1.479 10 30 BDEERN N#C[C@H]1CCN(c2ccccc2C=O)C1 ZINC000675064934 538491962 /nfs/dbraw/zinc/49/19/62/538491962.db2.gz XDZBOCDTCCEDJD-SNVBAGLBSA-N 0 0 200.241 1.849 10 30 BDEERN COC(=O)CC/C=C\CCC1=C[C@@H](O)CC1=O ZINC000079679923 363558569 /nfs/dbraw/zinc/55/85/69/363558569.db2.gz GVYJIFGNPQVMRF-OTDNITJGSA-N 0 0 238.283 1.536 10 30 BDEERN C#CCC(=O)NCCn1ccnc1C(C)C ZINC000675075666 538509754 /nfs/dbraw/zinc/50/97/54/538509754.db2.gz TZWXUNSDXPLJDT-UHFFFAOYSA-N 0 0 219.288 1.146 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CC[C@H]1OC ZINC000675076676 538511730 /nfs/dbraw/zinc/51/17/30/538511730.db2.gz QAABDKNNJXJUMX-WDEREUQCSA-N 0 0 209.289 1.474 10 30 BDEERN COC(=O)C#Cc1ccc(Cl)cc1N ZINC000675078748 538516536 /nfs/dbraw/zinc/51/65/36/538516536.db2.gz KPUIEQNRKGQZFU-UHFFFAOYSA-N 0 0 209.632 1.447 10 30 BDEERN C[C@@H](CC1CC1)NS(=O)(=O)CCCC#N ZINC000112707623 134160958 /nfs/dbraw/zinc/16/09/58/134160958.db2.gz IKZIFNGKFWUQAO-VIFPVBQESA-N 0 0 230.333 1.398 10 30 BDEERN COC(=O)C#Cc1cc(F)c(N)c(F)c1 ZINC000675079960 538519650 /nfs/dbraw/zinc/51/96/50/538519650.db2.gz ZFDVZDRUNIONGE-UHFFFAOYSA-N 0 0 211.167 1.072 10 30 BDEERN N#CCNc1ncc(Br)cn1 ZINC000302264354 134157776 /nfs/dbraw/zinc/15/77/76/134157776.db2.gz FEPBWRMSWXCSJG-UHFFFAOYSA-N 0 0 213.038 1.175 10 30 BDEERN CC[C@]1(C)C[C@@]2(CCO1)O[C@]2(C)C(=O)OC ZINC000085657857 538544973 /nfs/dbraw/zinc/54/49/73/538544973.db2.gz RFHUONJISLQMHS-IJLUTSLNSA-N 0 0 228.288 1.666 10 30 BDEERN CS(=O)(=O)O[C@@H](C1CC1)C(F)(F)F ZINC000220589605 538545128 /nfs/dbraw/zinc/54/51/28/538545128.db2.gz BGIDBWBZNUWFGV-YFKPBYRVSA-N 0 0 218.196 1.304 10 30 BDEERN COC(=O)[C@@]1(C)O[C@@]12CC(C)(C)OC2(C)C ZINC000086928250 538561976 /nfs/dbraw/zinc/56/19/76/538561976.db2.gz PGQLDIMCGYDWFH-VXGBXAGGSA-N 0 0 228.288 1.665 10 30 BDEERN CC[C@@]1(COC)O[C@]1(C(=O)OC)C(C)C ZINC000086182532 538550200 /nfs/dbraw/zinc/55/02/00/538550200.db2.gz BTAHGEVKYSNHKT-QWRGUYRKSA-N 0 0 216.277 1.380 10 30 BDEERN COCC[C@]1(C)O[C@]1(C(=O)OC)C(C)C ZINC000086182560 538550729 /nfs/dbraw/zinc/55/07/29/538550729.db2.gz JYHMZXCPARMUQP-QWRGUYRKSA-N 0 0 216.277 1.380 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]1(C)C(C)C ZINC000086182607 538551586 /nfs/dbraw/zinc/55/15/86/538551586.db2.gz NHANECYDQATFJA-MNOVXSKESA-N 0 0 200.278 1.999 10 30 BDEERN Cc1nn(CC2(CC#N)CC2)c(C)c1N ZINC000083854501 538526062 /nfs/dbraw/zinc/52/60/62/538526062.db2.gz YHFZVUMJTLRANI-UHFFFAOYSA-N 0 0 204.277 1.776 10 30 BDEERN CC1(NC(=O)C#CBr)CCC1 ZINC000306158766 356695930 /nfs/dbraw/zinc/69/59/30/356695930.db2.gz PXSFKPYZMWYYCA-UHFFFAOYSA-N 0 0 216.078 1.401 10 30 BDEERN COC(=O)[C@@H]1O[C@@]12CCOc1ccccc12 ZINC000084324238 538530292 /nfs/dbraw/zinc/53/02/92/538530292.db2.gz RPJNRTFRAHEHGX-CMPLNLGQSA-N 0 0 220.224 1.236 10 30 BDEERN C=CCn1cc(N)cc(Br)c1=O ZINC000087606910 538568319 /nfs/dbraw/zinc/56/83/19/538568319.db2.gz RRCOFKJDCUSLFZ-UHFFFAOYSA-N 0 0 229.077 1.379 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(COC)C1CC1 ZINC000087500638 538565903 /nfs/dbraw/zinc/56/59/03/538565903.db2.gz OQRHOCBJJMGGBD-NWDGAFQWSA-N 0 0 228.288 1.524 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(COC)C1CC1 ZINC000087500644 538566386 /nfs/dbraw/zinc/56/63/86/538566386.db2.gz OQRHOCBJJMGGBD-RYUDHWBXSA-N 0 0 228.288 1.524 10 30 BDEERN Cn1ncnc1CNc1cccc(F)c1C#N ZINC000088572038 356743256 /nfs/dbraw/zinc/74/32/56/356743256.db2.gz YEHUJNXHTILAKR-UHFFFAOYSA-N 0 0 231.234 1.438 10 30 BDEERN COC(=O)[C@]1(C)O[C@]12CCO[C@H](C(C)C)C2 ZINC000227199550 538616423 /nfs/dbraw/zinc/61/64/23/538616423.db2.gz QGDGBZFCTNIUMJ-DLOVCJGASA-N 0 0 228.288 1.522 10 30 BDEERN C=CCn1c2cc(OC)cnc2ccc1=O ZINC000168774150 357229057 /nfs/dbraw/zinc/22/90/57/357229057.db2.gz IPOOTLDSFRLQJY-UHFFFAOYSA-N 0 0 216.240 1.591 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc(C#N)cc1F ZINC000168333873 134197836 /nfs/dbraw/zinc/19/78/36/134197836.db2.gz RERWPXAAMNFLLL-HTQZYQBOSA-N 0 0 208.236 1.879 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@H]1CCCO[C@H]1C ZINC000191880854 357802220 /nfs/dbraw/zinc/80/22/20/357802220.db2.gz FFNOXMHNMLSQIC-DCAQKATOSA-N 0 0 211.305 1.882 10 30 BDEERN COC(=O)[C@@H](C)Nc1ccc(C#N)cc1 ZINC000035661029 358016832 /nfs/dbraw/zinc/01/68/32/358016832.db2.gz IGHKAKINXSIIIN-MRVPVSSYSA-N 0 0 204.229 1.532 10 30 BDEERN C=CC[C@@H](CC(=O)C(F)(F)F)C(=O)OC ZINC000584606839 358105454 /nfs/dbraw/zinc/10/54/54/358105454.db2.gz BMTUIYPXUYDAOU-LURJTMIESA-N 0 0 224.178 1.873 10 30 BDEERN NC(=O)c1ccc(C[N@@H+]2CCC[C@H](C=O)C2)cc1 ZINC000054219155 181295472 /nfs/dbraw/zinc/29/54/72/181295472.db2.gz DWVTVNFAVQRAJV-LBPRGKRZSA-N 0 0 246.310 1.196 10 30 BDEERN CC(=O)O/N=c1\c2cccc3cccc(c1=O)c23 ZINC000584614309 358278878 /nfs/dbraw/zinc/27/88/78/358278878.db2.gz HDQVRLUBVRRLIG-FYWRMAATSA-N 0 0 239.230 1.608 10 30 BDEERN N#CCS(=O)(=O)c1cccc(F)c1F ZINC000584591501 358249543 /nfs/dbraw/zinc/24/95/43/358249543.db2.gz NJFBKGBTQCVGSB-UHFFFAOYSA-N 0 0 217.196 1.262 10 30 BDEERN COC(=O)CCCc1ccccc1CC=O ZINC000584594666 358252043 /nfs/dbraw/zinc/25/20/43/358252043.db2.gz SFIGNGPIQMWTCW-UHFFFAOYSA-N 0 0 220.268 1.924 10 30 BDEERN C#C[C@@](O)(c1ccccc1F)C1(C#N)CC1 ZINC000584603395 358262043 /nfs/dbraw/zinc/26/20/43/358262043.db2.gz SUCIDSZYLIDWPU-CYBMUJFWSA-N 0 0 215.227 1.950 10 30 BDEERN CCOC(=O)c1cc(C)nc2c(C#N)cnn21 ZINC000584604528 358262905 /nfs/dbraw/zinc/26/29/05/358262905.db2.gz OEMRMWHRHULYFK-UHFFFAOYSA-N 0 0 230.227 1.086 10 30 BDEERN C=CC[S@@](=O)c1ccccc1C(=O)OC ZINC000584606709 358266508 /nfs/dbraw/zinc/26/65/08/358266508.db2.gz JPKFHYQGQYFDSZ-OAHLLOKOSA-N 0 0 224.281 1.767 10 30 BDEERN C[C@@H]1Oc2ccccc2[C@H](C[N+](=O)[O-])[C@H]1C=O ZINC000584608448 358269065 /nfs/dbraw/zinc/26/90/65/358269065.db2.gz WQLVMZQKULFJFJ-LSJOCFKGSA-N 0 0 235.239 1.643 10 30 BDEERN CC[C@H](C#C[Si](C)(C)C)OS(C)(=O)=O ZINC000584608441 358269278 /nfs/dbraw/zinc/26/92/78/358269278.db2.gz UQYGXQQIUHQMNR-SECBINFHSA-N 0 0 234.393 1.622 10 30 BDEERN O=C1C=CO[C@@H](/C=C/c2ccccn2)C1 ZINC000584609723 358271205 /nfs/dbraw/zinc/27/12/05/358271205.db2.gz XLDBBAPBDJVOTG-ITKZLYELSA-N 0 0 201.225 1.967 10 30 BDEERN COc1ccc(/C=N/C[C@@H](C)O)c(O)c1 ZINC000584624275 358292319 /nfs/dbraw/zinc/29/23/19/358292319.db2.gz QCVRNXRIGWWVST-LQGZHCLWSA-N 0 0 209.245 1.201 10 30 BDEERN COc1cccc([C@H](CC=O)C[N+](=O)[O-])c1 ZINC000584629870 358299130 /nfs/dbraw/zinc/29/91/30/358299130.db2.gz IAPONQHGBRLKTR-SNVBAGLBSA-N 0 0 223.228 1.645 10 30 BDEERN C[C@H](C#N)NC(=O)N(C)c1cccc(F)c1 ZINC000584630351 358299702 /nfs/dbraw/zinc/29/97/02/358299702.db2.gz YYSBFPZEYOVDNL-MRVPVSSYSA-N 0 0 221.235 1.884 10 30 BDEERN N#Cc1ccc(CO)c(OCC(F)(F)F)c1 ZINC000584647586 358302275 /nfs/dbraw/zinc/30/22/75/358302275.db2.gz DYYILYDXMXFEJV-UHFFFAOYSA-N 0 0 231.173 1.992 10 30 BDEERN CN(C)C(=O)C(C=O)Sc1ccccc1 ZINC000584657678 358309566 /nfs/dbraw/zinc/30/95/66/358309566.db2.gz CPDFSRGAVKCSTR-SNVBAGLBSA-N 0 0 223.297 1.434 10 30 BDEERN COc1ccc(C#C[Si](C)(C)C)nn1 ZINC000584631934 358314253 /nfs/dbraw/zinc/31/42/53/358314253.db2.gz DOFOSVSDJYCWEW-UHFFFAOYSA-N 0 0 206.321 1.714 10 30 BDEERN CCOC(=O)/C=C(\C)[C@@H](O)C#C[Si](C)(C)C ZINC000584658187 358310128 /nfs/dbraw/zinc/31/01/28/358310128.db2.gz PWDYSRRBJABXCL-USKTWTLRSA-N 0 0 240.375 1.738 10 30 BDEERN C=CC[N@@H+](C)[C@H](C(=O)[O-])c1ccc(OC)nc1 ZINC000584645198 358330285 /nfs/dbraw/zinc/33/02/85/358330285.db2.gz XMLLZVIFQXBTED-NSHDSACASA-N 0 0 236.271 1.334 10 30 BDEERN CC(C)(C)OCCNc1cc(N)ncc1C#N ZINC000584632173 358314691 /nfs/dbraw/zinc/31/46/91/358314691.db2.gz FBDSNUQRKOSXLO-UHFFFAOYSA-N 0 0 234.303 1.593 10 30 BDEERN C=CCNC(=O)c1cc(Cl)c(CC)[nH]c1=O ZINC000584632695 358315591 /nfs/dbraw/zinc/31/55/91/358315591.db2.gz MEEMTWMSKBETLI-UHFFFAOYSA-N 0 0 240.690 1.919 10 30 BDEERN N#Cc1cnc(N)cc1NCC1CCOCC1 ZINC000584633192 358316077 /nfs/dbraw/zinc/31/60/77/358316077.db2.gz VLZUUPLSSDUGBE-UHFFFAOYSA-N 0 0 232.287 1.204 10 30 BDEERN CO/N=C1\CCOc2cccc(C#N)c21 ZINC000584634534 358318183 /nfs/dbraw/zinc/31/81/83/358318183.db2.gz LCWBOPJASWMTDX-UKTHLTGXSA-N 0 0 202.213 1.691 10 30 BDEERN O=C(ON1CCC(O)CC1)c1ccccc1 ZINC000584636263 358320970 /nfs/dbraw/zinc/32/09/70/358320970.db2.gz JXVRYZOGEJWUKD-UHFFFAOYSA-N 0 0 221.256 1.215 10 30 BDEERN C#CC(C)(C)N1C[C@@H](CO)O[C@H]1c1ccccc1 ZINC000584638461 358323722 /nfs/dbraw/zinc/32/37/22/358323722.db2.gz ABRZHKOOCNJATL-KBPBESRZSA-N 0 0 245.322 1.790 10 30 BDEERN C#CC(C)(C)N1C[C@H](CO)O[C@@H]1c1ccccc1 ZINC000584638465 358324053 /nfs/dbraw/zinc/32/40/53/358324053.db2.gz ABRZHKOOCNJATL-ZIAGYGMSSA-N 0 0 245.322 1.790 10 30 BDEERN O=C1C=C(Br)C(=O)c2ccncc21 ZINC000584639926 358325797 /nfs/dbraw/zinc/32/57/97/358325797.db2.gz JHGARYABFBPOLY-UHFFFAOYSA-N 0 0 238.040 1.739 10 30 BDEERN C#CCN1C(=O)C(=O)c2c1cccc2Cl ZINC000042136174 358341113 /nfs/dbraw/zinc/34/11/13/358341113.db2.gz XQLHVZCURRYSQV-UHFFFAOYSA-N 0 0 219.627 1.503 10 30 BDEERN Cc1cnccc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000310263565 358443471 /nfs/dbraw/zinc/44/34/71/358443471.db2.gz LXNSTBPXSASODY-JQWIXIFHSA-N 0 0 229.283 1.812 10 30 BDEERN C=CCCC(=O)N[C@H]1CCc2nc(CC)nn2C1 ZINC000114868116 358448993 /nfs/dbraw/zinc/44/89/93/358448993.db2.gz GTSQCNLZGVLRIX-JTQLQIEISA-N 0 0 248.330 1.238 10 30 BDEERN C=C(Cl)CN1C[C@H](OC)C[C@@H]1C(=O)OC ZINC000116401815 358450279 /nfs/dbraw/zinc/45/02/79/358450279.db2.gz ZVFNUCLAVRDZHS-RKDXNWHRSA-N 0 0 233.695 1.001 10 30 BDEERN C=C[C@@H](OC(=O)OC)O[P@@](C)(=O)OC ZINC000231481754 358419645 /nfs/dbraw/zinc/41/96/45/358419645.db2.gz RYYLVFKGXCASOQ-MDAAJZPYSA-N 0 0 224.149 1.767 10 30 BDEERN C[C@@H]1COC[C@H](C)N1Cc1ccnc(C#N)c1 ZINC000610993035 358424655 /nfs/dbraw/zinc/42/46/55/358424655.db2.gz AFPINVOSABMCIY-PHIMTYICSA-N 0 0 231.299 1.562 10 30 BDEERN C[C@@H](S)C(=O)N1CC[C@@H](C)C[C@H]1C ZINC000300225763 358569416 /nfs/dbraw/zinc/56/94/16/358569416.db2.gz OAAAKBJVOKQFDL-IWSPIJDZSA-N 0 0 201.335 1.952 10 30 BDEERN C#C[C@@H](N)c1ccc(Br)o1 ZINC000130227862 358966606 /nfs/dbraw/zinc/96/66/06/358966606.db2.gz LFWYXVFDAYXTOU-RXMQYKEDSA-N 0 0 200.035 1.675 10 30 BDEERN N#C[C@@H](CO)Cc1ncccc1Br ZINC000306163028 358972600 /nfs/dbraw/zinc/97/26/00/358972600.db2.gz UGEZGVPTMYSPOR-ZETCQYMHSA-N 0 0 241.088 1.519 10 30 BDEERN N#C[C@H](CO)Cc1ncccc1Br ZINC000306163024 358972972 /nfs/dbraw/zinc/97/29/72/358972972.db2.gz UGEZGVPTMYSPOR-SSDOTTSWSA-N 0 0 241.088 1.519 10 30 BDEERN CN(C(=O)C#CBr)c1ccncc1 ZINC000306194510 359023033 /nfs/dbraw/zinc/02/30/33/359023033.db2.gz WKYVYAHZLJEXSB-UHFFFAOYSA-N 0 0 239.072 1.400 10 30 BDEERN C[C@@H]1CC[C@H](C)N(C(=O)C#CBr)C1 ZINC000306203230 359292246 /nfs/dbraw/zinc/29/22/46/359292246.db2.gz XKAXGXZRRIGKBY-BDAKNGLRSA-N 0 0 244.132 1.989 10 30 BDEERN C#CCOC(=O)Nc1n[nH]cc1Br ZINC000306250703 359455338 /nfs/dbraw/zinc/45/53/38/359455338.db2.gz YXJYOOFNDCOMGM-UHFFFAOYSA-N 0 0 244.048 1.354 10 30 BDEERN CC1(C)C[C@]1(C#N)NC(=O)C#CBr ZINC000306267233 359489228 /nfs/dbraw/zinc/48/92/28/359489228.db2.gz QFIUSRDNIPRRPZ-SECBINFHSA-N 0 0 241.088 1.151 10 30 BDEERN N/C(=N/O)NCc1ccsc1Cl ZINC000306312629 359593094 /nfs/dbraw/zinc/59/30/94/359593094.db2.gz SXSJTNSZLCMBRU-UHFFFAOYSA-N 0 0 205.670 1.195 10 30 BDEERN C#CCCC(=O)Nc1n[nH]cc1Br ZINC000306303422 359579642 /nfs/dbraw/zinc/57/96/42/359579642.db2.gz DVCLEFBFWQZXQB-UHFFFAOYSA-N 0 0 242.076 1.524 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)C#CBr)CCO1 ZINC000306418918 359826150 /nfs/dbraw/zinc/82/61/50/359826150.db2.gz VXKOTKGYKCHWRY-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN O=C(C#CBr)NCCC(F)(F)F ZINC000306420906 359865646 /nfs/dbraw/zinc/86/56/46/359865646.db2.gz GLOGRQYAHDAJHC-UHFFFAOYSA-N 0 0 244.010 1.411 10 30 BDEERN N#CCNCc1ccc(Br)o1 ZINC000306435711 359933326 /nfs/dbraw/zinc/93/33/26/359933326.db2.gz LFTXKVZSVPFISK-UHFFFAOYSA-N 0 0 215.050 1.655 10 30 BDEERN Cc1nn(C)c(C)c1[C@H]1CC[C@@H](C=O)O1 ZINC000306449154 360016134 /nfs/dbraw/zinc/01/61/34/360016134.db2.gz LLDDGQQUKAHCKD-VHSXEESVSA-N 0 0 208.261 1.456 10 30 BDEERN C[C@@H](C1CC1)N(C)C(=O)C#CBr ZINC000306449879 360018922 /nfs/dbraw/zinc/01/89/22/360018922.db2.gz YMESXVVSSJRDMT-ZETCQYMHSA-N 0 0 230.105 1.599 10 30 BDEERN C#CCC[C@H](O)c1ncncc1Br ZINC000306456814 360047280 /nfs/dbraw/zinc/04/72/80/360047280.db2.gz WJGOGQQMZLSRPZ-QMMMGPOBSA-N 0 0 241.088 1.686 10 30 BDEERN N#CCCNc1c(Cl)nsc1C#N ZINC000306471097 360094023 /nfs/dbraw/zinc/09/40/23/360094023.db2.gz RGLMSJOBDJWTIX-UHFFFAOYSA-N 0 0 212.665 1.994 10 30 BDEERN Cc1cc(Br)cc(/C=N/N)c1O ZINC000306458873 360056330 /nfs/dbraw/zinc/05/63/30/360056330.db2.gz DCVCNHHKHNZWRI-NYYWCZLTSA-N 0 0 229.077 1.756 10 30 BDEERN Cn1ncc(Br)c1CS ZINC000306482397 360149857 /nfs/dbraw/zinc/14/98/57/360149857.db2.gz MUTHOGPFAFCNTQ-UHFFFAOYSA-N 0 0 207.096 1.612 10 30 BDEERN C#C[C@@H](NC(=O)C#CBr)C(C)(C)C ZINC000306486795 360164409 /nfs/dbraw/zinc/16/44/09/360164409.db2.gz JJKFFIJBAZRNCE-MRVPVSSYSA-N 0 0 242.116 1.506 10 30 BDEERN O=C(C#CBr)N1CC(C2CCC2)C1 ZINC000306493618 360216135 /nfs/dbraw/zinc/21/61/35/360216135.db2.gz SHOGQQYGCWWQLM-UHFFFAOYSA-N 0 0 242.116 1.601 10 30 BDEERN COC[C@H](C)CC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000094817887 360321719 /nfs/dbraw/zinc/32/17/19/360321719.db2.gz AMHNESYSDSKXRD-GMTAPVOTSA-N 0 0 224.304 1.467 10 30 BDEERN C=C(Cl)CNc1cncc2nncn21 ZINC000306534366 360393675 /nfs/dbraw/zinc/39/36/75/360393675.db2.gz IPLUSHNNSOZSAU-UHFFFAOYSA-N 0 0 209.640 1.289 10 30 BDEERN CSC(=N[C@@H]1CSC[C@H]1C)NC#N ZINC000306564703 360443133 /nfs/dbraw/zinc/44/31/33/360443133.db2.gz DXZRATYQGMCSIA-RNFRBKRXSA-N 0 0 215.347 1.528 10 30 BDEERN C[C@@H](C#N)n1cc(Cl)c([N+](=O)[O-])n1 ZINC000069760139 360407106 /nfs/dbraw/zinc/40/71/06/360407106.db2.gz WSJLLHGIYUZHKO-BYPYZUCNSA-N 0 0 200.585 1.529 10 30 BDEERN N#Cc1c(Cl)nsc1N[C@@H]1C[C@H]1CO ZINC000306544557 360414746 /nfs/dbraw/zinc/41/47/46/360414746.db2.gz YTISFVXFEXMSLI-UJURSFKZSA-N 0 0 229.692 1.461 10 30 BDEERN CC(C)(C)C#CC[NH+]1CC(CC(=O)[O-])C1 ZINC000300724161 360415253 /nfs/dbraw/zinc/41/52/53/360415253.db2.gz CPYVHHXEQBWPFQ-UHFFFAOYSA-N 0 0 209.289 1.442 10 30 BDEERN CC(C)[C@@H](S)C(=O)N[C@H]1CS[C@H](C)C1 ZINC000306559655 360434104 /nfs/dbraw/zinc/43/41/04/360434104.db2.gz AOBMPCLMHUYPAJ-IWSPIJDZSA-N 0 0 233.402 1.951 10 30 BDEERN CNC(=O)CS[C@@H]1CCCC[C@@H]1C#N ZINC000300769691 360469730 /nfs/dbraw/zinc/46/97/30/360469730.db2.gz CLGIOACHDWGPHR-RKDXNWHRSA-N 0 0 212.318 1.548 10 30 BDEERN C=C[C@@H](C)Nc1nc(C)ncc1C(=O)[O-] ZINC000300816926 360517100 /nfs/dbraw/zinc/51/71/00/360517100.db2.gz CSELYKPHOHUPEO-ZCFIWIBFSA-N 0 0 207.233 1.470 10 30 BDEERN COc1ncc(Cl)c(C2(C#N)CC2)n1 ZINC000306597162 360517199 /nfs/dbraw/zinc/51/71/99/360517199.db2.gz NTMGSOKEJNXIRQ-UHFFFAOYSA-N 0 0 209.636 1.694 10 30 BDEERN NC(=S)N/N=C/c1cccn1-c1ccccn1 ZINC000263616682 181317622 /nfs/dbraw/zinc/31/76/22/181317622.db2.gz KARLYWZEQIWPOI-RIYZIHGNSA-N 0 0 245.311 1.039 10 30 BDEERN COC(=O)c1ccc(C#N)c(F)c1OC ZINC000238381340 360987690 /nfs/dbraw/zinc/98/76/90/360987690.db2.gz JBPBOTWUSXVRNX-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN N#Cc1c(Cl)cccc1N1CCC(=O)C1 ZINC000238543583 361146952 /nfs/dbraw/zinc/14/69/52/361146952.db2.gz IVMXSOGAGNATSO-UHFFFAOYSA-N 0 0 220.659 1.991 10 30 BDEERN N#Cc1nccc(OC(F)(F)F)c1F ZINC000238565729 361152928 /nfs/dbraw/zinc/15/29/28/361152928.db2.gz IOMDNGARGNGZMF-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cnc1F ZINC000238598276 361162258 /nfs/dbraw/zinc/16/22/58/361162258.db2.gz BVYLGAAWAMCMSW-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN C#CCN(CC#N)C(=O)[C@H]1CCC[C@H]1C ZINC000379714128 361348817 /nfs/dbraw/zinc/34/88/17/361348817.db2.gz HRZIJDFJGRNBQW-MNOVXSKESA-N 0 0 204.273 1.408 10 30 BDEERN O=C[C@@]1(Cc2csc(Cl)n2)CCOC1 ZINC000306635926 361385732 /nfs/dbraw/zinc/38/57/32/361385732.db2.gz ANWHJLXJOYWNCY-VIFPVBQESA-N 0 0 231.704 1.945 10 30 BDEERN CCCCCC#CC(F)(F)[C@H](O)CO ZINC000007260924 361574528 /nfs/dbraw/zinc/57/45/28/361574528.db2.gz IEOBFBATKRGJDU-SECBINFHSA-N 0 0 206.232 1.559 10 30 BDEERN COc1cc(C#N)c(Br)cn1 ZINC000214938896 364275637 /nfs/dbraw/zinc/27/56/37/364275637.db2.gz WGIZOKYZAJUZDK-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN C[C@@H]1SCCCC1=NNC(N)=S ZINC000252658781 364731230 /nfs/dbraw/zinc/73/12/30/364731230.db2.gz KTBHKRBMZVZHAX-YFKPBYRVSA-N 0 0 203.336 1.091 10 30 BDEERN CC(C)[C@H]1CC(=NNC(N)=S)CCO1 ZINC000252665017 364756060 /nfs/dbraw/zinc/75/60/60/364756060.db2.gz YVGSEFPEQMDZSD-MRVPVSSYSA-N 0 0 215.322 1.011 10 30 BDEERN C#C[C@H]1CCCN(c2ccc(C=O)o2)C1 ZINC000675063965 541465712 /nfs/dbraw/zinc/46/57/12/541465712.db2.gz BFPUITIUNKIVQU-JTQLQIEISA-N 0 0 203.241 1.942 10 30 BDEERN CCOC(=O)[C@@]1(CC)OC12CC(OCC)C2 ZINC000233734821 541510285 /nfs/dbraw/zinc/51/02/85/541510285.db2.gz CMQIINLHPPIHGI-QEWOUOOISA-N 0 0 228.288 1.666 10 30 BDEERN CC[C@]1(C)C[C@]2(CCO1)O[C@@]2(Cl)C(=O)OC ZINC000234132346 541510898 /nfs/dbraw/zinc/51/08/98/541510898.db2.gz BVYDBSUBNPMQPM-VWYCJHECSA-N 0 0 248.706 1.843 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@@]2(Cl)C(=O)OC ZINC000233314314 541509104 /nfs/dbraw/zinc/50/91/04/541509104.db2.gz GWJTZPFPGQNBMI-MIMYLULJSA-N 0 0 248.706 1.843 10 30 BDEERN CC#CC[C@H](NN)[C@@H]1SCCS[C@H]1C ZINC000253020875 368304631 /nfs/dbraw/zinc/30/46/31/368304631.db2.gz XOIMVHZLPGSYAX-LPEHRKFASA-N 0 0 230.402 1.469 10 30 BDEERN O=S(=O)(CC[C@@H]1CO1)c1ccccc1 ZINC000039186329 368328970 /nfs/dbraw/zinc/32/89/70/368328970.db2.gz KIQYSHHJXJOUMS-SECBINFHSA-N 0 0 212.270 1.249 10 30 BDEERN N#CC1(C#N)C(c2ccccc2)C1(C#N)C#N ZINC000001643789 368668448 /nfs/dbraw/zinc/66/84/48/368668448.db2.gz PMDSRTODXQURLY-UHFFFAOYSA-N 0 0 218.219 1.851 10 30 BDEERN C[C@@H](NC(=O)N1CCO[C@@H](C#N)C1)C(C)(C)C ZINC000112462759 368872507 /nfs/dbraw/zinc/87/25/07/368872507.db2.gz RPPGIDADFRMGSK-ZJUUUORDSA-N 0 0 239.319 1.355 10 30 BDEERN Cc1cc(CN2CCC[C@@H](C=O)C2)no1 ZINC000054219245 368948351 /nfs/dbraw/zinc/94/83/51/368948351.db2.gz BPANPVJLCAZKGE-SNVBAGLBSA-N 0 0 208.261 1.394 10 30 BDEERN Cc1ncn(-c2ccc([N+](=O)[O-])cc2C#N)n1 ZINC000114924270 368958791 /nfs/dbraw/zinc/95/87/91/368958791.db2.gz DLDKXXZSSWORDE-UHFFFAOYSA-N 0 0 229.199 1.356 10 30 BDEERN OCC#C/C=C(/CO)Sc1ccccc1 ZINC000005874179 369029738 /nfs/dbraw/zinc/02/97/38/369029738.db2.gz IOEQNMYVTYVCRK-WQLSENKSSA-N 0 0 220.293 1.651 10 30 BDEERN O=C[C@H]1CCCCN1Cc1nnsc1Cl ZINC000054237673 369061839 /nfs/dbraw/zinc/06/18/39/369061839.db2.gz QHKFZEFXGOWWDR-SSDOTTSWSA-N 0 0 245.735 1.745 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1ccncc1 ZINC000054237277 369062013 /nfs/dbraw/zinc/06/20/13/369062013.db2.gz KUFUZYKEUYDTIH-LBPRGKRZSA-N 0 0 204.273 1.635 10 30 BDEERN Cc1nccc(N2CCC[C@@H](C=O)C2)n1 ZINC000054937740 369117030 /nfs/dbraw/zinc/11/70/30/369117030.db2.gz CMFLNRAYVIEHBH-SNVBAGLBSA-N 0 0 205.261 1.200 10 30 BDEERN N#CCC1(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)CC1 ZINC000404051859 369418417 /nfs/dbraw/zinc/41/84/17/369418417.db2.gz FKNJYSSZKMKDMM-GHMZBOCLSA-N 0 0 244.294 1.631 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1ccns1 ZINC000404418051 369428093 /nfs/dbraw/zinc/42/80/93/369428093.db2.gz PTTADZTWCUPQQV-PSASIEDQSA-N 0 0 207.302 1.925 10 30 BDEERN Cc1nccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000260047280 370967531 /nfs/dbraw/zinc/96/75/31/370967531.db2.gz WUWYZQYUNFLDKO-NXEZZACHSA-N 0 0 230.271 1.207 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251290436 369760696 /nfs/dbraw/zinc/76/06/96/369760696.db2.gz HNEPRGLSOYQYTB-LMLFDSFASA-N 0 0 206.289 1.841 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)nc1 ZINC000111281309 370120887 /nfs/dbraw/zinc/12/08/87/370120887.db2.gz YOBOBEANPWAVOC-GHMZBOCLSA-N 0 0 240.266 1.375 10 30 BDEERN CC(=O)c1ccc(CC#N)cc1[N+](=O)[O-] ZINC000225332275 370364401 /nfs/dbraw/zinc/36/44/01/370364401.db2.gz UQFQWXUPONSIQJ-UHFFFAOYSA-N 0 0 204.185 1.863 10 30 BDEERN N#Cc1cc(N2CCO[C@H]3CCCC[C@@H]32)ncn1 ZINC000310959999 370374202 /nfs/dbraw/zinc/37/42/02/370374202.db2.gz TXPBINWSSVJQFB-RYUDHWBXSA-N 0 0 244.298 1.496 10 30 BDEERN CCC1=[N+]([O-])[C@@](C)(C(C)=O)N(O)C1(C)C ZINC000225400215 370527880 /nfs/dbraw/zinc/52/78/80/370527880.db2.gz WDEWASADJGDERJ-SNVBAGLBSA-N 0 0 215.273 1.028 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCS[C@@H](C)C1 ZINC000123381592 371066814 /nfs/dbraw/zinc/06/68/14/371066814.db2.gz NRSSFOHTKCWXDD-DTWKUNHWSA-N 0 0 212.318 1.500 10 30 BDEERN COc1ncc(CN[C@H]2CCC[C@@H]2C#N)s1 ZINC000390678382 371227185 /nfs/dbraw/zinc/22/71/85/371227185.db2.gz WKNFPUCHGRXYQK-SCZZXKLOSA-N 0 0 237.328 1.934 10 30 BDEERN N#Cc1cnc2c(Br)[nH]nc2c1 ZINC000096321074 371469469 /nfs/dbraw/zinc/46/94/69/371469469.db2.gz DSQGKYGMLIPNJE-UHFFFAOYSA-N 0 0 223.033 1.592 10 30 BDEERN C=CCn1c(=O)cc(C)nc1N1CCCCC1 ZINC000022449754 371544305 /nfs/dbraw/zinc/54/43/05/371544305.db2.gz QGPNFIDKYVRAIS-UHFFFAOYSA-N 0 0 233.315 1.728 10 30 BDEERN COC(=O)Cc1cc(OC)c(C#N)cc1F ZINC000215826071 371641131 /nfs/dbraw/zinc/64/11/31/371641131.db2.gz WHOOJNWGGXXXII-UHFFFAOYSA-N 0 0 223.203 1.421 10 30 BDEERN C#CC(=O)Nc1cc(Br)ccn1 ZINC000227653098 371914265 /nfs/dbraw/zinc/91/42/65/371914265.db2.gz APWUPAJICJFDKF-UHFFFAOYSA-N 0 0 225.045 1.416 10 30 BDEERN N#Cc1cnc(Cc2ccccc2)nc1N ZINC000058038937 371951354 /nfs/dbraw/zinc/95/13/54/371951354.db2.gz FEBPTSNKQKVXMP-UHFFFAOYSA-N 0 0 210.240 1.521 10 30 BDEERN O=C(C#CBr)NOC1CCCC1 ZINC000306606808 372045788 /nfs/dbraw/zinc/04/57/88/372045788.db2.gz SEPYLCARHXIHLC-UHFFFAOYSA-N 0 0 232.077 1.333 10 30 BDEERN CCN(C)C(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000218069082 372055750 /nfs/dbraw/zinc/05/57/50/372055750.db2.gz WCMWGUFPJTUJGO-QWRGUYRKSA-N 0 0 223.320 1.137 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCC(=O)N1CCCCC1 ZINC000228814687 372083914 /nfs/dbraw/zinc/08/39/14/372083914.db2.gz QZMVASYVXPIBGB-OLZOCXBDSA-N 0 0 249.358 1.671 10 30 BDEERN CC1(C2(NC(=O)C#CBr)CC2)CC1 ZINC000307014040 372085392 /nfs/dbraw/zinc/08/53/92/372085392.db2.gz SCQPFJIZIFIDJH-UHFFFAOYSA-N 0 0 242.116 1.791 10 30 BDEERN N#CC(C#N)=NNc1cccc(OCCF)c1 ZINC000606303874 372093247 /nfs/dbraw/zinc/09/32/47/372093247.db2.gz XVNVAGLZJYJBAU-UHFFFAOYSA-N 0 0 232.218 1.850 10 30 BDEERN CS[C@@H]1CCCC[C@@H]1NC(=O)CC#N ZINC000228995871 372103296 /nfs/dbraw/zinc/10/32/96/372103296.db2.gz ISXDGJAPEPJYKK-DTWKUNHWSA-N 0 0 212.318 1.690 10 30 BDEERN C=CCNc1cc(Br)ncn1 ZINC000229298536 372137661 /nfs/dbraw/zinc/13/76/61/372137661.db2.gz GEVVQVWBHMBVNA-UHFFFAOYSA-N 0 0 214.066 1.837 10 30 BDEERN C#CCNc1nnc(Br)s1 ZINC000229300152 372139736 /nfs/dbraw/zinc/13/97/36/372139736.db2.gz VRKYUTMIVLVJGO-UHFFFAOYSA-N 0 0 218.079 1.346 10 30 BDEERN C#C[C@H](NN)c1cc(F)cc(Br)c1 ZINC000229331789 372143517 /nfs/dbraw/zinc/14/35/17/372143517.db2.gz ITPPCLAPYIWQCU-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN O=C(CS)NCC1CCSCC1 ZINC000229424091 372151882 /nfs/dbraw/zinc/15/18/82/372151882.db2.gz MVWSAOYPCSQTRU-UHFFFAOYSA-N 0 0 205.348 1.176 10 30 BDEERN C[C@H](CS)CN1CCC[C@@H](C)C1=O ZINC000134121313 372163214 /nfs/dbraw/zinc/16/32/14/372163214.db2.gz FDONIEJDOJIRER-DTWKUNHWSA-N 0 0 201.335 1.811 10 30 BDEERN N#Cc1ccnc(N2CCCC(=O)C2)c1 ZINC000134226212 372182622 /nfs/dbraw/zinc/18/26/22/372182622.db2.gz NOXMFKWWDOOTNQ-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN N#CCc1ccc(Cl)cc1S(N)(=O)=O ZINC000133912249 372130512 /nfs/dbraw/zinc/13/05/12/372130512.db2.gz ZASIWIDSUPRRKC-UHFFFAOYSA-N 0 0 230.676 1.053 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(C#N)cc1F ZINC000171485394 372643238 /nfs/dbraw/zinc/64/32/38/372643238.db2.gz RFUNFJAJUYYLAJ-UFBFGSQYSA-N 0 0 247.273 1.905 10 30 BDEERN N#Cc1cc(Br)cc(O)c1N ZINC000038974652 372820815 /nfs/dbraw/zinc/82/08/15/372820815.db2.gz KPCVRWCYUVUHQS-UHFFFAOYSA-N 0 0 213.034 1.609 10 30 BDEERN CC(C)(C)OC(=O)Nc1[nH]cnc1C#N ZINC000039093440 372863716 /nfs/dbraw/zinc/86/37/16/372863716.db2.gz KPHKKTRJSVFROF-UHFFFAOYSA-N 0 0 208.221 1.628 10 30 BDEERN COc1c(C#N)ccc2c1ccc[n+]2[O-] ZINC000039117612 372870493 /nfs/dbraw/zinc/87/04/93/372870493.db2.gz ZQZGBJVZEOIBRB-UHFFFAOYSA-N 0 0 200.197 1.353 10 30 BDEERN O=C(C[C@H](O)c1cccc(Cl)c1)NO ZINC000096931612 182023354 /nfs/dbraw/zinc/02/33/54/182023354.db2.gz RGSGSSVNDBRBSG-QMMMGPOBSA-N 0 0 215.636 1.269 10 30 BDEERN CC(=O)[C@@H](C#N)c1cccc([N+](=O)[O-])c1 ZINC000070451352 205473066 /nfs/dbraw/zinc/47/30/66/205473066.db2.gz FAECDVCFAQCMIH-SNVBAGLBSA-N 0 0 204.185 1.791 10 30 BDEERN O=C(NC1CCCC1)c1ccccc1C#CCO ZINC000037567015 182110848 /nfs/dbraw/zinc/11/08/48/182110848.db2.gz KAIMERCHKUDJHL-UHFFFAOYSA-N 0 0 243.306 1.703 10 30 BDEERN O=C(NCc1cccc(C#CCCO)c1)C1CC1 ZINC000049589330 182252522 /nfs/dbraw/zinc/25/25/22/182252522.db2.gz RSWLJVHGTGWSLD-UHFFFAOYSA-N 0 0 243.306 1.447 10 30 BDEERN O=C(NCc1cc(C#CCO)ccc1F)C1CC1 ZINC000049588799 182248563 /nfs/dbraw/zinc/24/85/63/182248563.db2.gz YKRAUCRAIXURKR-UHFFFAOYSA-N 0 0 247.269 1.196 10 30 BDEERN C[S@](=O)c1ncc(C#N)c(NC2CCC2)n1 ZINC000143752886 374248763 /nfs/dbraw/zinc/24/87/63/374248763.db2.gz ZPRBGOCZLCPIGJ-MRXNPFEDSA-N 0 0 236.300 1.050 10 30 BDEERN O=C(NO)c1cc(C(F)(F)F)ccc1F ZINC000075898831 182280364 /nfs/dbraw/zinc/28/03/64/182280364.db2.gz ZJGZCZJSTSLXOA-UHFFFAOYSA-N 0 0 223.125 1.964 10 30 BDEERN CCCCN=C1NC(=NCC(C)=O)S1 ZINC000005501797 168865370 /nfs/dbraw/zinc/86/53/70/168865370.db2.gz IJWPGWSONXIJEH-UHFFFAOYSA-N 0 0 213.306 1.424 10 30 BDEERN O=C(Nc1ncc(C#CCO)s1)c1ccoc1 ZINC000037548216 182399020 /nfs/dbraw/zinc/39/90/20/182399020.db2.gz NUUKXGMKHJSHOB-UHFFFAOYSA-N 0 0 248.263 1.332 10 30 BDEERN OCCC#Cc1ccc(Cn2cncn2)cc1 ZINC000049618961 183042285 /nfs/dbraw/zinc/04/22/85/183042285.db2.gz GRVJNWKVVKIDSW-UHFFFAOYSA-N 0 0 227.267 1.060 10 30 BDEERN OCC#Cc1cccc(Cn2cc(Cl)cn2)c1 ZINC000049619511 183033575 /nfs/dbraw/zinc/03/35/75/183033575.db2.gz MEDGPDFLRWLTIQ-UHFFFAOYSA-N 0 0 246.697 1.929 10 30 BDEERN OCC#Cc1ccccc1COC1CCOCC1 ZINC000049622156 183034005 /nfs/dbraw/zinc/03/40/05/183034005.db2.gz PIBXDFMKLJMVBP-UHFFFAOYSA-N 0 0 246.306 1.726 10 30 BDEERN OCc1cc2[nH]ccc2c(OC[C@@H]2CO2)c1 ZINC000147191012 183162041 /nfs/dbraw/zinc/16/20/41/183162041.db2.gz KLXCCAHKAQVZID-VIFPVBQESA-N 0 0 219.240 1.438 10 30 BDEERN CCCN(CCC)c1ncccc1/C(N)=N/O ZINC000019483854 169154081 /nfs/dbraw/zinc/15/40/81/169154081.db2.gz BFXADLBZCICOCX-UHFFFAOYSA-N 0 0 236.319 1.803 10 30 BDEERN CCCNC(=O)CNCC#Cc1ccccc1 ZINC000051814149 169226387 /nfs/dbraw/zinc/22/63/87/169226387.db2.gz ZCEGTSKJLMVBDZ-UHFFFAOYSA-N 0 0 230.311 1.154 10 30 BDEERN CCCNC(=O)CN(C)c1ccc(F)cc1C#N ZINC000104253362 169219380 /nfs/dbraw/zinc/21/93/80/169219380.db2.gz PEDGGCFOYLIRKC-UHFFFAOYSA-N 0 0 249.289 1.660 10 30 BDEERN CCCNC(=O)Nc1ccc(C)cc1C#CCO ZINC000037551666 169239784 /nfs/dbraw/zinc/23/97/84/169239784.db2.gz AZESOOYFQGYMDU-UHFFFAOYSA-N 0 0 246.310 1.870 10 30 BDEERN CCCOCCC(=O)N(C)[C@H](C)CC#N ZINC000063094528 169308923 /nfs/dbraw/zinc/30/89/23/169308923.db2.gz XEPWMQFYAMWFTJ-SNVBAGLBSA-N 0 0 212.293 1.564 10 30 BDEERN CCC[C@@H](C)NC(=O)CN1CCC[C@H](C=O)C1 ZINC000054218399 169367749 /nfs/dbraw/zinc/36/77/49/169367749.db2.gz TYUPMFJHFRQEDD-NEPJUHHUSA-N 0 0 240.347 1.202 10 30 BDEERN CCC[C@@H](C)NC(=O)[C@H](C)N(C)C[C@@H](C)C#N ZINC000042324324 169368331 /nfs/dbraw/zinc/36/83/31/169368331.db2.gz GYKKULNYMCGZGC-TUAOUCFPSA-N 0 0 239.363 1.771 10 30 BDEERN C[C@@H](C#N)N1CCCN(CC(F)(F)F)CC1 ZINC000181546996 134337642 /nfs/dbraw/zinc/33/76/42/134337642.db2.gz YITOUBZFFKKUKE-VIFPVBQESA-N 0 0 235.253 1.468 10 30 BDEERN C#CCCCC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000192127788 533003744 /nfs/dbraw/zinc/00/37/44/533003744.db2.gz QUXLUHKSHZDKMA-UHFFFAOYSA-N 0 0 245.326 1.919 10 30 BDEERN C#C[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000409431947 383823028 /nfs/dbraw/zinc/82/30/28/383823028.db2.gz MOHDYOSLNSCEBK-NSHDSACASA-N 0 0 229.279 1.677 10 30 BDEERN CCc1c2c(ccc1[C@@H]1CO1)C(=O)OC2 ZINC000113484368 383988419 /nfs/dbraw/zinc/98/84/19/383988419.db2.gz POVBNDNIXUIFBV-NSHDSACASA-N 0 0 204.225 1.991 10 30 BDEERN Cc1cc([N+](=O)[O-])cc(CC#N)c1C#N ZINC000575650860 384053531 /nfs/dbraw/zinc/05/35/31/384053531.db2.gz TZKQSBUMWFIQSX-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN CC1(C)C[C@@H](NC(=O)C#CBr)CO1 ZINC000307579053 384057908 /nfs/dbraw/zinc/05/79/08/384057908.db2.gz TZIPSPSIKCICLA-SSDOTTSWSA-N 0 0 246.104 1.026 10 30 BDEERN CO/N=C\c1cc(C(=O)OC)ccc1N ZINC000039087057 384101420 /nfs/dbraw/zinc/10/14/20/384101420.db2.gz ZZRWDCSPDWXJKU-SDQBBNPISA-N 0 0 208.217 1.036 10 30 BDEERN N#Cc1cnc(N)n2c3ccccc3nc12 ZINC000072416729 384119696 /nfs/dbraw/zinc/11/96/96/384119696.db2.gz GZALNFPOUSTMIJ-UHFFFAOYSA-N 0 0 209.212 1.336 10 30 BDEERN N#Cc1ccncc1OCC1CCOCC1 ZINC000135626208 384206886 /nfs/dbraw/zinc/20/68/86/384206886.db2.gz LUIQORZFJNYJDD-UHFFFAOYSA-N 0 0 218.256 1.759 10 30 BDEERN COC(=O)CNc1nc(Cl)c(C#N)s1 ZINC000234515820 384196233 /nfs/dbraw/zinc/19/62/33/384196233.db2.gz ACMYENAXNBHDNE-UHFFFAOYSA-N 0 0 231.664 1.253 10 30 BDEERN CN(C[C@]1(C)CO1)C(=O)OC(C)(C)C ZINC000042331939 384214033 /nfs/dbraw/zinc/21/40/33/384214033.db2.gz RDLRAUVSOUNKAA-SNVBAGLBSA-N 0 0 201.266 1.642 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1cc(C#N)cs1 ZINC000084187177 384249678 /nfs/dbraw/zinc/24/96/78/384249678.db2.gz YEAQODJRFAUIBE-SVRRBLITSA-N 0 0 206.270 1.758 10 30 BDEERN CC[C@H](C)CN(C)S(=O)(=O)[C@@H](C)C#N ZINC000083921150 384348715 /nfs/dbraw/zinc/34/87/15/384348715.db2.gz AESMZDGUTHNSNR-IUCAKERBSA-N 0 0 218.322 1.206 10 30 BDEERN CC(=O)N1CC[C@]2(CC[C@@H](CS)C2)C1 ZINC000095082832 384360084 /nfs/dbraw/zinc/36/00/84/384360084.db2.gz NINVFSODLVSJIO-MNOVXSKESA-N 0 0 213.346 1.955 10 30 BDEERN CC(=O)N1CC[C@]2(CC[C@H](CS)C2)C1 ZINC000095082830 384360493 /nfs/dbraw/zinc/36/04/93/384360493.db2.gz NINVFSODLVSJIO-QWRGUYRKSA-N 0 0 213.346 1.955 10 30 BDEERN CCC1(C(=O)N[C@H]2CCC[C@@H]2C#N)CC1 ZINC000335557798 384326272 /nfs/dbraw/zinc/32/62/72/384326272.db2.gz ZKQCDTJMNQTWGI-ZJUUUORDSA-N 0 0 206.289 1.985 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@@H]3CCC[C@@H]32)nc1 ZINC000523402069 259651747 /nfs/dbraw/zinc/65/17/47/259651747.db2.gz DFCUFNOUKNNRBW-JQWIXIFHSA-N 0 0 227.267 1.578 10 30 BDEERN C=CCNC(=O)N[C@@H](C)c1nnc2n1CCCC2 ZINC000151086258 384530590 /nfs/dbraw/zinc/53/05/90/384530590.db2.gz DIEISDXMHJIMPP-VIFPVBQESA-N 0 0 249.318 1.161 10 30 BDEERN C=CCn1c2ccc(Cl)nc2n(C)c1=O ZINC000149479085 384552777 /nfs/dbraw/zinc/55/27/77/384552777.db2.gz CFIATPILFNUWKR-UHFFFAOYSA-N 0 0 223.663 1.574 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000151298210 384562625 /nfs/dbraw/zinc/56/26/25/384562625.db2.gz AATRVBGPEUKVJI-FOGDFJRCSA-N 0 0 224.304 1.608 10 30 BDEERN Cn1c2ccccc2nc1C(=O)C=CO ZINC000100563971 384647286 /nfs/dbraw/zinc/64/72/86/384647286.db2.gz QVNBVSXBGBTSET-VOTSOKGWSA-N 0 0 202.213 1.828 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(Cl)cc(F)c1N ZINC000335917866 384688102 /nfs/dbraw/zinc/68/81/02/384688102.db2.gz YYXNTPDNQZJGOH-RXMQYKEDSA-N 0 0 241.653 1.703 10 30 BDEERN N#CCCN1CCOC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000408042138 384708240 /nfs/dbraw/zinc/70/82/40/384708240.db2.gz GFFDTULVMPPDGD-JHJVBQTASA-N 0 0 238.331 1.152 10 30 BDEERN C[C@H](CC#N)NC(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000247066910 384789915 /nfs/dbraw/zinc/78/99/15/384789915.db2.gz VNPMVQRHZCQKGU-OPRDCNLKSA-N 0 0 224.304 1.608 10 30 BDEERN N#CCc1ccc(OC(F)F)c(N)c1O ZINC000575716419 384877280 /nfs/dbraw/zinc/87/72/80/384877280.db2.gz DRIACDMKQUDSCZ-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1cc(Br)c(O)cc1N ZINC000575713853 384857186 /nfs/dbraw/zinc/85/71/86/384857186.db2.gz GXNDEYRNUCQVEW-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(N)cc(O)cc1Br ZINC000575714090 384862409 /nfs/dbraw/zinc/86/24/09/384862409.db2.gz KOQMDBHTDBYCQC-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN C=CC[C@@H](CO)Nc1nnnn1-c1ccccc1 ZINC000302118180 384960576 /nfs/dbraw/zinc/96/05/76/384960576.db2.gz DSMPCIHKMXAEJR-JTQLQIEISA-N 0 0 245.286 1.011 10 30 BDEERN CCc1cc(N)c(CC#N)c([N+](=O)[O-])c1 ZINC000575719035 384891934 /nfs/dbraw/zinc/89/19/34/384891934.db2.gz UTMSZKDJBPZHRL-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN N#CCc1cc(N)c(N)c(Br)c1 ZINC000575723296 384901783 /nfs/dbraw/zinc/90/17/83/384901783.db2.gz UHHKGNJCMSGYAD-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CCCCO1 ZINC000250835975 384911933 /nfs/dbraw/zinc/91/19/33/384911933.db2.gz KUTSYMCFJMEEFH-GARJFASQSA-N 0 0 222.288 1.364 10 30 BDEERN C=CC[C@H](CO)Nc1ncnc(Cl)c1NC ZINC000302554175 384999709 /nfs/dbraw/zinc/99/97/09/384999709.db2.gz KWVGBLUQHBYXRC-SSDOTTSWSA-N 0 0 242.710 1.521 10 30 BDEERN Cn1cc([C@@H]2[C@H](C#N)CC(=O)N2C(C)(C)C)cn1 ZINC000407975851 385109338 /nfs/dbraw/zinc/10/93/38/385109338.db2.gz GMDWLJGACLJDNT-CABZTGNLSA-N 0 0 246.314 1.632 10 30 BDEERN C=CCCN(C)C(=O)[C@]1(OCC)CCOC1 ZINC000401634516 385087818 /nfs/dbraw/zinc/08/78/18/385087818.db2.gz GMTFOGZCRIPYQP-LBPRGKRZSA-N 0 0 227.304 1.217 10 30 BDEERN C=C(C)CN(C)C(=O)[C@]1(OCC)CCOC1 ZINC000401650735 385146915 /nfs/dbraw/zinc/14/69/15/385146915.db2.gz PJMIOAVLPWPYKV-LBPRGKRZSA-N 0 0 227.304 1.217 10 30 BDEERN C[C@@]1(F)CCN(c2nccnc2C#N)C1 ZINC000408048955 385180123 /nfs/dbraw/zinc/18/01/23/385180123.db2.gz SLSILMMCFPEMCM-SNVBAGLBSA-N 0 0 206.224 1.287 10 30 BDEERN Cc1nc(C)c(F)c(N[C@@H](C)CC#N)n1 ZINC000308852718 385214899 /nfs/dbraw/zinc/21/48/99/385214899.db2.gz OXPBKULBVTUWFF-LURJTMIESA-N 0 0 208.240 1.947 10 30 BDEERN CCOc1cc(C#N)c(O)c(CC#N)c1 ZINC000575647301 385262833 /nfs/dbraw/zinc/26/28/33/385262833.db2.gz PFRQCNWTVOECMO-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178449956 385271545 /nfs/dbraw/zinc/27/15/45/385271545.db2.gz WMZCGVNJNQFZJP-VHSXEESVSA-N 0 0 241.335 1.021 10 30 BDEERN COc1c(CN[C@H]2CCC[C@@H]2C#N)c(C)nn1C ZINC000168913696 385391903 /nfs/dbraw/zinc/39/19/03/385391903.db2.gz CIBKKHKMYKFDBB-PWSUYJOCSA-N 0 0 248.330 1.519 10 30 BDEERN C[C@@](O)(C=O)c1ccc(Br)cc1 ZINC000258037723 385524254 /nfs/dbraw/zinc/52/42/54/385524254.db2.gz GSWQEXYGQFHWHS-SECBINFHSA-N 0 0 229.073 1.856 10 30 BDEERN O=C[C@@H](O)c1ccc(Br)cc1 ZINC000259543154 385578446 /nfs/dbraw/zinc/57/84/46/385578446.db2.gz UCBFBMNRASMTDA-MRVPVSSYSA-N 0 0 215.046 1.681 10 30 BDEERN N#CC[C@@H]1CCN(Cc2cncs2)C1 ZINC000259901282 385591877 /nfs/dbraw/zinc/59/18/77/385591877.db2.gz FTNGQUGWNFLGOH-SECBINFHSA-N 0 0 207.302 1.879 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)C(=O)NC1CCCC1 ZINC000408198121 385609833 /nfs/dbraw/zinc/60/98/33/385609833.db2.gz LMJXFKNIUJMYBG-DMDPSCGWSA-N 0 0 249.358 1.716 10 30 BDEERN CC[C@H]1CCC[C@@H]1NS(=O)(=O)CCC#N ZINC000408460501 385735546 /nfs/dbraw/zinc/73/55/46/385735546.db2.gz OSYVRIHZMZGJRZ-UWVGGRQHSA-N 0 0 230.333 1.398 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000408378807 385765383 /nfs/dbraw/zinc/76/53/83/385765383.db2.gz HGVOQEJAUAZOTI-NEPJUHHUSA-N 0 0 236.315 1.706 10 30 BDEERN C#CCN1C(=O)COc2ccc(Cl)cc21 ZINC000034120311 533143973 /nfs/dbraw/zinc/14/39/73/533143973.db2.gz HQWKXARFXWLLBX-UHFFFAOYSA-N 0 0 221.643 1.699 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N(C)CCC#N ZINC000408383402 385798654 /nfs/dbraw/zinc/79/86/54/385798654.db2.gz WXLURCLOYKSFLO-QWRGUYRKSA-N 0 0 224.304 1.564 10 30 BDEERN Cc1ocnc1CN1CCC[C@H](C=O)C1 ZINC000128609311 385845912 /nfs/dbraw/zinc/84/59/12/385845912.db2.gz PEWYIEQBCTZWQN-JTQLQIEISA-N 0 0 208.261 1.394 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CSC1(C)C ZINC000307308875 385794428 /nfs/dbraw/zinc/79/44/28/385794428.db2.gz FANHAFBPFISQDB-WDSKDSINSA-N 0 0 205.348 1.315 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N(C)C[C@@H](C)C#N ZINC000408382414 385795914 /nfs/dbraw/zinc/79/59/14/385795914.db2.gz QYMAYKIAYOFTSK-TUAOUCFPSA-N 0 0 238.331 1.810 10 30 BDEERN CC(C)(C)OC(=O)[C@](N)(CC=O)c1ccccc1 ZINC000095938150 385887025 /nfs/dbraw/zinc/88/70/25/385887025.db2.gz BDZBNDSWVJPSKK-AWEZNQCLSA-N 0 0 249.310 1.771 10 30 BDEERN N[C@H]1NN[C@H](S)N1c1cccc2ccccc21 ZINC000261508535 386028839 /nfs/dbraw/zinc/02/88/39/386028839.db2.gz UHKGTWSVLSCQGN-RYUDHWBXSA-N 0 0 246.339 1.210 10 30 BDEERN C#CCN1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000301898304 533157732 /nfs/dbraw/zinc/15/77/32/533157732.db2.gz WQOAEGNOQRWSRE-UHFFFAOYSA-N 0 0 240.310 1.318 10 30 BDEERN C#CCN1CCNC(=O)[C@@H]1c1ccc(F)cc1C ZINC000184724652 533159084 /nfs/dbraw/zinc/15/90/84/533159084.db2.gz UOZZXSYTOZRDAF-ZDUSSCGKSA-N 0 0 246.285 1.240 10 30 BDEERN N#C[C@H]1CCC[C@@H]1Nc1nc(C2CC2)ns1 ZINC000393803462 386185677 /nfs/dbraw/zinc/18/56/77/386185677.db2.gz UYALMKJTVCYRJZ-BDAKNGLRSA-N 0 0 234.328 1.942 10 30 BDEERN CC(C)[C@@H](CO)C(=O)N(C)C1(C#N)CCC1 ZINC000408352857 386193478 /nfs/dbraw/zinc/19/34/78/386193478.db2.gz VRJGDBULYKIBAM-SNVBAGLBSA-N 0 0 224.304 1.156 10 30 BDEERN C[C@@H](C#N)[C@@H](O)c1cc(Br)nn1C ZINC000575597932 386383327 /nfs/dbraw/zinc/38/33/27/386383327.db2.gz NTIDUOUBEVLWHX-YLWLKBPMSA-N 0 0 244.092 1.376 10 30 BDEERN NC(=NO)c1nccc2c(Cl)cccc21 ZINC000521401019 386449035 /nfs/dbraw/zinc/44/90/35/386449035.db2.gz IWAFDZWWLMCBKP-UHFFFAOYSA-N 0 0 221.647 1.983 10 30 BDEERN NC(=NO)c1nccc2c(F)c(F)c(F)cc21 ZINC000521400729 386453395 /nfs/dbraw/zinc/45/33/95/386453395.db2.gz AJFAJEQWFHBVMK-UHFFFAOYSA-N 0 0 241.172 1.747 10 30 BDEERN CCCCS(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061889501 386553077 /nfs/dbraw/zinc/55/30/77/386553077.db2.gz GLCALODMBWXAPZ-VHSXEESVSA-N 0 0 230.333 1.398 10 30 BDEERN COC(=O)Cc1c(F)c(C#N)ccc1[N+](=O)[O-] ZINC000575344697 386710321 /nfs/dbraw/zinc/71/03/21/386710321.db2.gz NSDOUWXTURMVAL-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1cc(F)c(C#N)cc1[N+](=O)[O-] ZINC000575344724 386710635 /nfs/dbraw/zinc/71/06/35/386710635.db2.gz YBTMIFVBLZFWOE-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)c1c(C#N)ccnc1OC(F)(F)F ZINC000575374385 386787497 /nfs/dbraw/zinc/78/74/97/386787497.db2.gz VZAILZVBPRSHAN-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1nccc(OC(F)(F)F)c1C#N ZINC000575374255 386788555 /nfs/dbraw/zinc/78/85/55/386788555.db2.gz FCRIZDWSAUMNOD-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cnc1[N+](=O)[O-] ZINC000575375886 386802719 /nfs/dbraw/zinc/80/27/19/386802719.db2.gz VGSPVKRACNAWRV-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1c(OC(F)(F)F)ccnc1[N+](=O)[O-] ZINC000575375896 386804075 /nfs/dbraw/zinc/80/40/75/386804075.db2.gz WOKIKJVVBGZRQU-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc[nH]1 ZINC000334859151 386910812 /nfs/dbraw/zinc/91/08/12/386910812.db2.gz BPLAVMKJAKERHN-BDAKNGLRSA-N 0 0 203.245 1.437 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc[nH]1 ZINC000334859153 386911504 /nfs/dbraw/zinc/91/15/04/386911504.db2.gz BPLAVMKJAKERHN-IUCAKERBSA-N 0 0 203.245 1.437 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(O)cc1CC ZINC000575386266 386947835 /nfs/dbraw/zinc/94/78/35/386947835.db2.gz KSDOXFWQHTYCBC-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)Cc1cc(CC)c(O)cc1C#N ZINC000575386246 386947868 /nfs/dbraw/zinc/94/78/68/386947868.db2.gz HPHIHGGLUSNCBV-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)c1c(OC)ccc(C#N)c1OC ZINC000575387605 386947945 /nfs/dbraw/zinc/94/79/45/386947945.db2.gz KMVYOZGCVHRJOF-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN CCOC(=O)c1c(C#N)cc(CO)cc1CC ZINC000575386226 386944813 /nfs/dbraw/zinc/94/48/13/386944813.db2.gz DUOKWOGXWDTIKX-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C(=O)OC)cc([N+](=O)[O-])c1C#N ZINC000575388804 386953543 /nfs/dbraw/zinc/95/35/43/386953543.db2.gz GPLKXFXDUNEBJX-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(CO)cc1F ZINC000575390061 386954960 /nfs/dbraw/zinc/95/49/60/386954960.db2.gz SFCYNCVPPLKJAB-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(C#N)cc1F ZINC000575390067 386955290 /nfs/dbraw/zinc/95/52/90/386955290.db2.gz UMXSDDWNSDWXLW-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)Cc1cc(C#N)c(O)cc1C(F)F ZINC000575387775 386956166 /nfs/dbraw/zinc/95/61/66/386956166.db2.gz OCZDRVNEOZUNTD-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1c(C#N)ccc(CC(=O)OC)c1OC ZINC000575387958 386958373 /nfs/dbraw/zinc/95/83/73/386958373.db2.gz AWQBFQRKUZQBRS-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)c1ccc(C=O)c(C#N)c1[N+](=O)[O-] ZINC000575390845 386960475 /nfs/dbraw/zinc/96/04/75/386960475.db2.gz FLTXDHOUWNYBNS-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)Cc1cc(C=O)cc(OC)c1C#N ZINC000575392727 386962497 /nfs/dbraw/zinc/96/24/97/386962497.db2.gz SHHYURXOHLYHSU-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)c1c(OC)ccc(C#N)c1C=O ZINC000575392504 386962724 /nfs/dbraw/zinc/96/27/24/386962724.db2.gz JQKHIRLOUICLKZ-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C#N)cc1C=O ZINC000575392436 386966171 /nfs/dbraw/zinc/96/61/71/386966171.db2.gz AZUAEEQQVPGLER-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(C#N)c1OC ZINC000575393439 386982676 /nfs/dbraw/zinc/98/26/76/386982676.db2.gz IYDOYTHDWHNUKW-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1cc([N+](=O)[O-])cc(C)c1C#N ZINC000575394123 386991710 /nfs/dbraw/zinc/99/17/10/386991710.db2.gz DHRIOIPLLPRXIA-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)c1cc(OC)c([N+](=O)[O-])cc1C#N ZINC000575393733 386992242 /nfs/dbraw/zinc/99/22/42/386992242.db2.gz SOTRDEULNWEQKJ-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)c1c(C)c([N+](=O)[O-])ccc1C#N ZINC000575395252 386997129 /nfs/dbraw/zinc/99/71/29/386997129.db2.gz ZYZWOUULNICBBW-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1cc(C)cc([N+](=O)[O-])c1C#N ZINC000575394585 386998641 /nfs/dbraw/zinc/99/86/41/386998641.db2.gz LIUNIPLGIZEBPX-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCc1cc(CC(=O)OC)cc(C=O)c1C#N ZINC000575387522 386948776 /nfs/dbraw/zinc/94/87/76/386948776.db2.gz BECLCFLTKQYTEB-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)Cc1c(OC)ccc(C#N)c1OC ZINC000575387621 386948857 /nfs/dbraw/zinc/94/88/57/386948857.db2.gz MEKPBXCMKNJZPA-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN CCOC(=O)c1cc(CO)cc(CC)c1C#N ZINC000575386279 386948992 /nfs/dbraw/zinc/94/89/92/386948992.db2.gz LZDFCHZRAAXFQK-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN COC(=O)Cc1ccc(O)c(C(F)F)c1C#N ZINC000575387474 386949311 /nfs/dbraw/zinc/94/93/11/386949311.db2.gz IYFCCLNNNOZNLY-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN COC(=O)c1cc(C(F)F)c(CO)cc1C#N ZINC000575387690 386950921 /nfs/dbraw/zinc/95/09/21/386950921.db2.gz LTQBCRKXTFIJTA-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)c1cc(C#N)c(CO)cc1C(F)F ZINC000575387697 386951996 /nfs/dbraw/zinc/95/19/96/386951996.db2.gz LVCUAHALARWSSO-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN C/C=C/C(=O)c1cnn(C)c1Br ZINC000575579972 387048574 /nfs/dbraw/zinc/04/85/74/387048574.db2.gz PUWZYKHTGOZBFZ-ONEGZZNKSA-N 0 0 229.077 1.941 10 30 BDEERN C=C(C)[C@H]([NH3+])c1nn(C)cc1Br ZINC000575482515 387178688 /nfs/dbraw/zinc/17/86/88/387178688.db2.gz KTUNDZGKPCKIDQ-ZETCQYMHSA-N 0 0 230.109 1.759 10 30 BDEERN CC/N=C(/NN)c1ncsc1Br ZINC000575484356 387199068 /nfs/dbraw/zinc/19/90/68/387199068.db2.gz YIKDAKMCQRKGTG-UHFFFAOYSA-N 0 0 249.137 1.135 10 30 BDEERN COC(=O)c1ccc(-c2nc(C#N)c(N)o2)cc1 ZINC000001650101 387257661 /nfs/dbraw/zinc/25/76/61/387257661.db2.gz QLKBBHCJJXVAKU-UHFFFAOYSA-N 0 0 243.222 1.582 10 30 BDEERN C=C(Cl)CNc1cc(C)nc(F)n1 ZINC000575490128 387261965 /nfs/dbraw/zinc/26/19/65/387261965.db2.gz XRSMUJXBALIFAV-UHFFFAOYSA-N 0 0 201.632 1.510 10 30 BDEERN CC(C)(C)C#CC[C@]1(C(=O)[O-])CC[NH2+]C1 ZINC000300749158 387372327 /nfs/dbraw/zinc/37/23/27/387372327.db2.gz KLUMVTFXFOEPBN-LBPRGKRZSA-N 0 0 209.289 1.490 10 30 BDEERN C[C@@H]([NH3+])C#Cc1ccc(Br)cn1 ZINC000575508218 387373465 /nfs/dbraw/zinc/37/34/65/387373465.db2.gz PJHHDGMJRKLKKA-SSDOTTSWSA-N 0 0 225.089 1.543 10 30 BDEERN N#CC1(Cn2cc(Br)c(N)n2)CC1 ZINC000575495741 387327295 /nfs/dbraw/zinc/32/72/95/387327295.db2.gz AJQNSUPHFFPJIM-UHFFFAOYSA-N 0 0 241.092 1.362 10 30 BDEERN CCc1ccc([N+](=O)[O-])c(N)c1CC#N ZINC000575718220 387424634 /nfs/dbraw/zinc/42/46/34/387424634.db2.gz GHJRSLLBILNGBV-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN COc1ccc(OC(F)F)c(N)c1CC#N ZINC000575716385 387431672 /nfs/dbraw/zinc/43/16/72/387431672.db2.gz CXMVBICCVNYMOQ-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN COc1c(N)cc(OC(F)F)cc1CC#N ZINC000575716381 387432441 /nfs/dbraw/zinc/43/24/41/387432441.db2.gz CUAIMUFHXODOMK-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1ccc(Cl)c([N+](=O)[O-])c1N ZINC000575716590 387433230 /nfs/dbraw/zinc/43/32/30/387433230.db2.gz SPHVVZRNFGETCC-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1ccc(OC(F)F)c([N+](=O)[O-])c1N ZINC000575716836 387433508 /nfs/dbraw/zinc/43/35/08/387433508.db2.gz KHCHLUNUSBGOCP-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1ccc(O)c(N)c1OC(F)F ZINC000575717057 387434875 /nfs/dbraw/zinc/43/48/75/387434875.db2.gz KQUSRBZLWBWOKD-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1cc(Br)c(N)cc1N ZINC000575721921 387444545 /nfs/dbraw/zinc/44/45/45/387444545.db2.gz AGILBELFGDRRMH-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN N#CCc1cc(N)c(O)c(Br)c1 ZINC000575714105 387418791 /nfs/dbraw/zinc/41/87/91/387418791.db2.gz KTXIKPLQLQRZNM-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1cc(OC(F)F)cc(N)c1O ZINC000575717955 387422989 /nfs/dbraw/zinc/42/29/89/387422989.db2.gz WLEPFPMKJORXSF-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CC[C@H](C=O)[C@@H]1C[C@@H](C)[C@@H]([C@@H]2O[C@@H]2OC)O1 ZINC000584659415 387506031 /nfs/dbraw/zinc/50/60/31/387506031.db2.gz OJUCDXGSAUUNHX-HAVMIZHYSA-N 0 0 228.288 1.376 10 30 BDEERN C[C@H](C#N)CNc1cnn(C)c1Br ZINC000575532101 387548690 /nfs/dbraw/zinc/54/86/90/387548690.db2.gz SDKCYSREXCAJEZ-ZCFIWIBFSA-N 0 0 243.108 1.754 10 30 BDEERN COc1c(C#N)cc([N+](=O)[O-])cc1CC#N ZINC000575647987 387880771 /nfs/dbraw/zinc/88/07/71/387880771.db2.gz NKPDRJIYWLFXBN-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C[C@H]1CCCCO1 ZINC000250828990 388192481 /nfs/dbraw/zinc/19/24/81/388192481.db2.gz IIYRNZFBFXQHBG-QJPTWQEYSA-N 0 0 236.315 1.754 10 30 BDEERN CC#CCNc1nc(F)ncc1Br ZINC000575519659 388356994 /nfs/dbraw/zinc/35/69/94/388356994.db2.gz QNCXDOMFHQRZIO-UHFFFAOYSA-N 0 0 244.067 1.235 10 30 BDEERN CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@@H](N)C#N ZINC000230952636 388377280 /nfs/dbraw/zinc/37/72/80/388377280.db2.gz VVKCPDBEJNICPM-ZJUUUORDSA-N 0 0 241.335 1.634 10 30 BDEERN N#Cc1ccc(F)cc1CN1CC[C@H](CCO)C1 ZINC000228330861 388382481 /nfs/dbraw/zinc/38/24/81/388382481.db2.gz BCHNLGHMNPWANG-LLVKDONJSA-N 0 0 248.301 1.902 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(OC)c1OC ZINC000575387559 388464136 /nfs/dbraw/zinc/46/41/36/388464136.db2.gz FPINJJRCADNGDH-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN CC(=O)OCc1ncc(C)c(C#N)c1C ZINC000039140264 388408572 /nfs/dbraw/zinc/40/85/72/388408572.db2.gz YAORYZLRWKZDHQ-UHFFFAOYSA-N 0 0 204.229 1.633 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1CCCO[C@H]1C ZINC000253282232 388589085 /nfs/dbraw/zinc/58/90/85/388589085.db2.gz ZDNXDLYOTYNFQH-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(C#N)cc1C ZINC000575392516 388602233 /nfs/dbraw/zinc/60/22/33/388602233.db2.gz KWPNWCMZONOPHW-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)c1c(OC)ccc([N+](=O)[O-])c1C#N ZINC000575393374 388606756 /nfs/dbraw/zinc/60/67/56/388606756.db2.gz CELNXUYUDASMPL-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(F)c1CO ZINC000575390068 388570585 /nfs/dbraw/zinc/57/05/85/388570585.db2.gz UMYKUQFNAKADMC-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN Cc1cc(-c2ccncc2)c(C#N)c(=O)[nH]1 ZINC000075620439 388661021 /nfs/dbraw/zinc/66/10/21/388661021.db2.gz HUSPZAOWLCDIIE-UHFFFAOYSA-N 0 0 211.224 1.617 10 30 BDEERN CCOc1ccc(C=NN2CN=NC2=S)cc1 ZINC000254514255 388813625 /nfs/dbraw/zinc/81/36/25/388813625.db2.gz OPVLKIYDIBZSSH-UHFFFAOYSA-N 0 0 248.311 1.848 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1[C@H](C)COC[C@@H]1C ZINC000280597386 388783410 /nfs/dbraw/zinc/78/34/10/388783410.db2.gz JAMIQVSXECQXAG-DTORHVGOSA-N 0 0 248.282 1.709 10 30 BDEERN C#CC1(Oc2cnc(Br)cn2)CC1 ZINC000575472029 388850734 /nfs/dbraw/zinc/85/07/34/388850734.db2.gz POCJREFCEWRYHG-UHFFFAOYSA-N 0 0 239.072 1.784 10 30 BDEERN COC(=O)c1ccnc(C#N)c1OC(F)(F)F ZINC000575374373 388882689 /nfs/dbraw/zinc/88/26/89/388882689.db2.gz UFVHXYMLYSIQAE-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1ccc([N+](=O)[O-])c(OC(F)(F)F)n1 ZINC000575375854 388885030 /nfs/dbraw/zinc/88/50/30/388885030.db2.gz PMQSIIKRVHJMLE-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CC[C@H]1C[C@H](NC(=O)C#CBr)CO1 ZINC000575509465 389003005 /nfs/dbraw/zinc/00/30/05/389003005.db2.gz NLPMCPPRGXYTMN-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)[C@H](C)O1 ZINC000575496365 388970557 /nfs/dbraw/zinc/97/05/57/388970557.db2.gz MERQJTMLJKSGCS-PTRXPTGYSA-N 0 0 240.303 1.971 10 30 BDEERN CC(C)[C@H]1CN(c2nccc(C#N)n2)CCS1 ZINC000296918435 132221469 /nfs/dbraw/zinc/22/14/69/132221469.db2.gz ANECQRQOUHYSAB-LLVKDONJSA-N 0 0 248.355 1.926 10 30 BDEERN N#Cc1cnc(N2CCO[C@@H]3CCCC[C@H]32)cn1 ZINC000227054437 132292037 /nfs/dbraw/zinc/29/20/37/132292037.db2.gz MOWHLYLKPCCBGR-VXGBXAGGSA-N 0 0 244.298 1.496 10 30 BDEERN C[C@H]1CCCN(c2cc(/C(N)=N/O)ccn2)C1 ZINC000019431665 132324966 /nfs/dbraw/zinc/32/49/66/132324966.db2.gz MVFYGJFPQFTADF-VIFPVBQESA-N 0 0 234.303 1.412 10 30 BDEERN N#Cc1ccc(N2CCC(O)CC2)c(N)c1 ZINC000035674187 132339086 /nfs/dbraw/zinc/33/90/86/132339086.db2.gz MYQIERAXJVUPFY-UHFFFAOYSA-N 0 0 217.272 1.102 10 30 BDEERN CNC(=O)[C@H]1CCCCN1c1ccc(C#N)cc1 ZINC000042424985 132351672 /nfs/dbraw/zinc/35/16/72/132351672.db2.gz LVZCWLKQWOPGQE-CYBMUJFWSA-N 0 0 243.310 1.663 10 30 BDEERN O=C(CS)N1CCCc2ccccc21 ZINC000049474080 132356101 /nfs/dbraw/zinc/35/61/01/132356101.db2.gz YKGZXPWPFHHHCR-UHFFFAOYSA-N 0 0 207.298 1.896 10 30 BDEERN C[C@H](C#N)Nc1ccc(N2CCOCC2)cc1 ZINC000062996333 132388374 /nfs/dbraw/zinc/38/83/74/132388374.db2.gz PHZBOYNKNZOGQM-LLVKDONJSA-N 0 0 231.299 1.847 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000336391441 134145736 /nfs/dbraw/zinc/14/57/36/134145736.db2.gz UJMHEOXMXKCHGT-ONGXEEELSA-N 0 0 206.289 1.937 10 30 BDEERN N#CCCS(=O)(=O)N1C[C@@H]2CCCC[C@H]2C1 ZINC000336394658 134146017 /nfs/dbraw/zinc/14/60/17/134146017.db2.gz IOJOTCAXHJWEBS-QWRGUYRKSA-N 0 0 242.344 1.352 10 30 BDEERN C[C@@H]1CCN(C(=O)NCCC#N)C[C@@H](C)C1 ZINC000336582212 134150364 /nfs/dbraw/zinc/15/03/64/134150364.db2.gz FDJMIAIVWMQFFK-MNOVXSKESA-N 0 0 223.320 1.978 10 30 BDEERN Cc1cc(C(=O)N2CCN(C)[C@H](C#N)C2)oc1C ZINC000336606304 134150935 /nfs/dbraw/zinc/15/09/35/134150935.db2.gz GAHZNQHYZIQMNB-LLVKDONJSA-N 0 0 247.298 1.176 10 30 BDEERN C[C@@H](C#N)N1CCN(C(=O)C2CCCCC2)CC1 ZINC000109444813 134160297 /nfs/dbraw/zinc/16/02/97/134160297.db2.gz UTYVPJXFGQNTQO-LBPRGKRZSA-N 0 0 249.358 1.623 10 30 BDEERN C=C(Cl)CN1CCC[C@@H](C(=O)OC)C1 ZINC000112345300 134160936 /nfs/dbraw/zinc/16/09/36/134160936.db2.gz GYBMRUUXRCAGSV-SECBINFHSA-N 0 0 217.696 1.624 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CC(n2cccn2)C1 ZINC000375660193 134240421 /nfs/dbraw/zinc/24/04/21/134240421.db2.gz KTYCQQUGDWXBCZ-GFCCVEGCSA-N 0 0 232.287 1.206 10 30 BDEERN Cc1cc(NCc2ncn(C)n2)c(C#N)c(C)n1 ZINC000218901019 134270160 /nfs/dbraw/zinc/27/01/60/134270160.db2.gz SWPADNSPDFSWSN-UHFFFAOYSA-N 0 0 242.286 1.311 10 30 BDEERN C=CCOCCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000173714661 134274670 /nfs/dbraw/zinc/27/46/70/134274670.db2.gz YPHITPKSNIOTNI-TXEJJXNPSA-N 0 0 241.331 1.605 10 30 BDEERN Cc1cccc(C)c1NC(=O)C(=O)N[C@H](C)C#N ZINC000178589767 134311830 /nfs/dbraw/zinc/31/18/30/134311830.db2.gz XEHPNNDLACQSGQ-SNVBAGLBSA-N 0 0 245.282 1.270 10 30 BDEERN CC(C)C(=O)N1CCCN([C@H](C)C#N)CC1 ZINC000181719705 134338511 /nfs/dbraw/zinc/33/85/11/134338511.db2.gz MTSIGNPSHXQCNX-LLVKDONJSA-N 0 0 223.320 1.089 10 30 BDEERN Cc1cnc([C@H](C)Nc2nccnc2C#N)o1 ZINC000226547788 134366161 /nfs/dbraw/zinc/36/61/61/134366161.db2.gz OQFHBVNJBLUCJV-QMMMGPOBSA-N 0 0 229.243 1.818 10 30 BDEERN C[C@H](COCc1ccccc1)NC(=O)CC#N ZINC000187372462 134465399 /nfs/dbraw/zinc/46/53/99/134465399.db2.gz OJBUWBQJEFTYDA-LLVKDONJSA-N 0 0 232.283 1.622 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccc(CC#N)cc1 ZINC000103361352 134480478 /nfs/dbraw/zinc/48/04/78/134480478.db2.gz USFOXRBVJQRDOW-JTQLQIEISA-N 0 0 232.283 1.974 10 30 BDEERN Cc1cnn([C@H]2CCCN(CC#N)C2)c1 ZINC000105900783 134490819 /nfs/dbraw/zinc/49/08/19/134490819.db2.gz VNRFJTJBSOYCJJ-NSHDSACASA-N 0 0 204.277 1.352 10 30 BDEERN C#CCNC(=O)N[C@H]1CCOc2c(C)cccc21 ZINC000189772047 134551654 /nfs/dbraw/zinc/55/16/54/134551654.db2.gz UAYVQDYQKHVTAV-LBPRGKRZSA-N 0 0 244.294 1.751 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000136263026 134769252 /nfs/dbraw/zinc/76/92/52/134769252.db2.gz IXLJCNWRXGNPLH-GMXVVIOVSA-N 0 0 238.331 1.594 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1Oc2ccccc2[C@@H]1C ZINC000246809006 134962895 /nfs/dbraw/zinc/96/28/95/134962895.db2.gz ZMEBWMDYPDCLGZ-CWSCBRNRSA-N 0 0 244.294 1.969 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1nccs1 ZINC000082493716 134971655 /nfs/dbraw/zinc/97/16/55/134971655.db2.gz BZNGBAREPLEAHK-DTWKUNHWSA-N 0 0 207.302 1.925 10 30 BDEERN N/C(=N\O)[C@@H]1CCCCN1CC(F)(F)F ZINC000070662765 135007278 /nfs/dbraw/zinc/00/72/78/135007278.db2.gz BPYGVXPEDNRXQI-LURJTMIESA-N 0 0 225.214 1.150 10 30 BDEERN C[C@@H]1CCCCN(S(=O)(=O)CCC#N)C1 ZINC000336254686 135072461 /nfs/dbraw/zinc/07/24/61/135072461.db2.gz IYPUJCIAJYOGBL-SNVBAGLBSA-N 0 0 230.333 1.352 10 30 BDEERN N#CC1(COCc2ccccc2)COC1 ZINC000238850648 135078518 /nfs/dbraw/zinc/07/85/18/135078518.db2.gz CHVSCDOGMOMFEO-UHFFFAOYSA-N 0 0 203.241 1.743 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NS(=O)(=O)CC1CC1 ZINC000086497262 135086309 /nfs/dbraw/zinc/08/63/09/135086309.db2.gz BVIJLQCFINYEKW-ZJUUUORDSA-N 0 0 228.317 1.008 10 30 BDEERN N#Cc1cc(F)ccc1CSC[C@H](O)CO ZINC000086660114 135092940 /nfs/dbraw/zinc/09/29/40/135092940.db2.gz GCSRUMZRHFLTBL-LLVKDONJSA-N 0 0 241.287 1.284 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000253282033 135125522 /nfs/dbraw/zinc/12/55/22/135125522.db2.gz XZOKGBQEFCRKEJ-IVZWLZJFSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1[nH]nc(C(=O)N[C@H]2CCC[C@@H]2C#N)c1C ZINC000259969294 135145872 /nfs/dbraw/zinc/14/58/72/135145872.db2.gz SVXOFWCCKZUQMR-ZJUUUORDSA-N 0 0 232.287 1.449 10 30 BDEERN C=CCS(=O)(=O)N(C)CCC(C)(C)C ZINC000340596291 135198237 /nfs/dbraw/zinc/19/82/37/135198237.db2.gz NAMXXZKYEKNCFJ-UHFFFAOYSA-N 0 0 219.350 1.870 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)NC1(C#N)CCC1 ZINC000335325831 136052010 /nfs/dbraw/zinc/05/20/10/136052010.db2.gz APHJEJPINADMDK-UWVGGRQHSA-N 0 0 206.289 1.985 10 30 BDEERN COCC1(C(=O)N[C@H]2CCC[C@@H]2C#N)CC1 ZINC000408143714 397935658 /nfs/dbraw/zinc/93/56/58/397935658.db2.gz BPJQKETWXIPFKL-ZJUUUORDSA-N 0 0 222.288 1.221 10 30 BDEERN C=C[C@H](NN)c1occc1Br ZINC000575454071 397939683 /nfs/dbraw/zinc/93/96/83/397939683.db2.gz MACMPRWUSHTWFU-LURJTMIESA-N 0 0 217.066 1.733 10 30 BDEERN C[C@@H]1CC[C@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575465330 397950269 /nfs/dbraw/zinc/95/02/69/397950269.db2.gz HGINLJONBSKFEL-BXKDBHETSA-N 0 0 240.303 1.972 10 30 BDEERN C[C@@H](COCc1ccccc1)OS(C)(=O)=O ZINC000196399815 397910544 /nfs/dbraw/zinc/91/05/44/397910544.db2.gz GXECRFREZKIPMH-JTQLQIEISA-N 0 0 244.312 1.568 10 30 BDEERN CC(=O)N1CCOC[C@H](c2ccccc2C#N)C1 ZINC000616662662 397917011 /nfs/dbraw/zinc/91/70/11/397917011.db2.gz DDWANPIBSIRAOS-CYBMUJFWSA-N 0 0 244.294 1.521 10 30 BDEERN Cc1nc(CN=Nc2ccc(Cl)nn2)c[nH]1 ZINC000004276919 397922749 /nfs/dbraw/zinc/92/27/49/397922749.db2.gz ZGKQEWRMEJRDHJ-LFYBBSHMSA-N 0 0 236.666 1.608 10 30 BDEERN C=C1CN(c2cc(Br)nc(N)n2)C1 ZINC000575509942 397970713 /nfs/dbraw/zinc/97/07/13/397970713.db2.gz RGCPQZMKZXITHZ-UHFFFAOYSA-N 0 0 241.092 1.028 10 30 BDEERN CC#CCNc1cc(N)[nH+]cc1Br ZINC000307078836 397977402 /nfs/dbraw/zinc/97/74/02/397977402.db2.gz NAZAZUMDNVKNIR-UHFFFAOYSA-N 0 0 240.104 1.862 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@]2(C)O[C@@H]2C1 ZINC000216717175 398093855 /nfs/dbraw/zinc/09/38/55/398093855.db2.gz XKAQTGOFXOCTAO-KCJUWKMLSA-N 0 0 213.277 1.785 10 30 BDEERN COc1ccc(CN(CC#N)CC#N)cc1 ZINC000584647733 398080869 /nfs/dbraw/zinc/08/08/69/398080869.db2.gz LDDKXEVQTJFHKY-UHFFFAOYSA-N 0 0 215.256 1.544 10 30 BDEERN Cc1nn(C)c(C)c1CN[C@@H]1CCC[C@@H]1C#N ZINC000061891642 398107834 /nfs/dbraw/zinc/10/78/34/398107834.db2.gz GHDNVGZMVZDVPO-DGCLKSJQSA-N 0 0 232.331 1.819 10 30 BDEERN COC(=O)c1occc1CN[C@@H]1CCC[C@H]1C#N ZINC000061892384 398108245 /nfs/dbraw/zinc/10/82/45/398108245.db2.gz BNYRHSMVRHSKMP-GXSJLCMTSA-N 0 0 248.282 1.848 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000245693905 322869961 /nfs/dbraw/zinc/86/99/61/322869961.db2.gz AYMGGSYWIQJQQY-YFKTTZPYSA-N 0 0 238.331 1.951 10 30 BDEERN COCCSc1ccc(N)cc1C#N ZINC000041021791 174375963 /nfs/dbraw/zinc/37/59/63/174375963.db2.gz AWXGDRBBLSXCJL-UHFFFAOYSA-N 0 0 208.286 1.879 10 30 BDEERN CC(C)N[C@@H](C#N)c1ccc(O)c(O)c1 ZINC000034973850 167129603 /nfs/dbraw/zinc/12/96/03/167129603.db2.gz ZYKSYHHJOLXERK-VIFPVBQESA-N 0 0 206.245 1.660 10 30 BDEERN C#CC1(OC(C)=O)Cc2ccccc2C1 ZINC000095092942 166112823 /nfs/dbraw/zinc/11/28/23/166112823.db2.gz ZEIDPNXLYZUFBE-UHFFFAOYSA-N 0 0 200.237 1.720 10 30 BDEERN C#CC(C)(C)NC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000196367394 166113797 /nfs/dbraw/zinc/11/37/97/166113797.db2.gz UIDQKOBVPFVHFS-AXFHLTTASA-N 0 0 234.368 1.827 10 30 BDEERN C#CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(C)o1 ZINC000037980994 166183270 /nfs/dbraw/zinc/18/32/70/166183270.db2.gz RUKNAAZTIPDSCC-WDEREUQCSA-N 0 0 234.299 1.377 10 30 BDEERN C#CCN[C@]1(C#N)CCOc2ccccc21 ZINC000051963013 166191864 /nfs/dbraw/zinc/19/18/64/166191864.db2.gz OXYDZEGNMQIATE-ZDUSSCGKSA-N 0 0 212.252 1.411 10 30 BDEERN C#CC[NH2+][C@](CC)(C(=O)[O-])c1ccc(C)cc1 ZINC000041730754 166191957 /nfs/dbraw/zinc/19/19/57/166191957.db2.gz HSTLEQKLQLDOCB-AWEZNQCLSA-N 0 0 231.295 1.908 10 30 BDEERN C#CCOc1ccccc1CNC1COC1 ZINC000087194930 166200475 /nfs/dbraw/zinc/20/04/75/166200475.db2.gz SOYKKCDEGVPIMK-UHFFFAOYSA-N 0 0 217.268 1.187 10 30 BDEERN C#Cc1cccc(NC(=O)[C@]2(OC)CCOC2)c1 ZINC000276360236 166223149 /nfs/dbraw/zinc/22/31/49/166223149.db2.gz ABVOSPSWKXYHKJ-AWEZNQCLSA-N 0 0 245.278 1.412 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)NC2CC2)c1 ZINC000020420077 166223739 /nfs/dbraw/zinc/22/37/39/166223739.db2.gz XXFBIZTXKYFHSU-JTQLQIEISA-N 0 0 228.295 1.747 10 30 BDEERN C=CCN(C)C(=O)N[C@H]1COc2ccccc21 ZINC000154291012 166318650 /nfs/dbraw/zinc/31/86/50/166318650.db2.gz IZNRWDVIPHJMCA-NSHDSACASA-N 0 0 232.283 1.948 10 30 BDEERN C=CCN(CC=C)C(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240429 166332116 /nfs/dbraw/zinc/33/21/16/166332116.db2.gz MNNAGYAXJDAQNM-JTQLQIEISA-N 0 0 246.314 1.110 10 30 BDEERN C=CCN/C=C1/C(=O)Nc2ccccc21 ZINC000104043093 166350260 /nfs/dbraw/zinc/35/02/60/166350260.db2.gz UTLTUTDAHCBIGI-CSKARUKUSA-N 0 0 200.241 1.755 10 30 BDEERN C=CCN1C(=O)NC(=O)C(CC)(CC)C1=O ZINC000002036928 166351187 /nfs/dbraw/zinc/35/11/87/166351187.db2.gz IGIRIITWQIFRAW-UHFFFAOYSA-N 0 0 224.260 1.057 10 30 BDEERN C=CCNC(=O)CCCc1cccc(N)c1 ZINC000049816914 166363510 /nfs/dbraw/zinc/36/35/10/166363510.db2.gz GKBOQPFWFYZLFW-UHFFFAOYSA-N 0 0 218.300 1.894 10 30 BDEERN C=CCNC(=O)N1CCC[C@@H]1Cn1ccnc1C ZINC000175506741 166376435 /nfs/dbraw/zinc/37/64/35/166376435.db2.gz KMRQEYIWODEAMC-GFCCVEGCSA-N 0 0 248.330 1.552 10 30 BDEERN C=CCNC(=O)c1cc(N)c(C)c(F)c1 ZINC000040308682 166391276 /nfs/dbraw/zinc/39/12/76/166391276.db2.gz WKVRIKZZPPHAAZ-UHFFFAOYSA-N 0 0 208.236 1.632 10 30 BDEERN C=CCNC1(C#N)CCC2(CC1)OCCO2 ZINC000051960025 166396717 /nfs/dbraw/zinc/39/67/17/166396717.db2.gz USPWFGUYXLIONA-UHFFFAOYSA-N 0 0 222.288 1.341 10 30 BDEERN CC(C)CCCOc1ccc(/C(N)=N/O)cn1 ZINC000020516245 166818361 /nfs/dbraw/zinc/81/83/61/166818361.db2.gz WCQCMBWXCDKVLA-UHFFFAOYSA-N 0 0 237.303 1.991 10 30 BDEERN CC(C)NC(=O)CN(C)c1ccc(C#N)cc1N ZINC000042602909 167049256 /nfs/dbraw/zinc/04/92/56/167049256.db2.gz AUWSPCVFXYGOAG-UHFFFAOYSA-N 0 0 246.314 1.101 10 30 BDEERN CC(C)NC(=O)CN(C)c1ccc(N)cc1C#N ZINC000042602944 167049427 /nfs/dbraw/zinc/04/94/27/167049427.db2.gz SZADLIMMKXVBTP-UHFFFAOYSA-N 0 0 246.314 1.101 10 30 BDEERN CC(C)NC(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000054825324 167060667 /nfs/dbraw/zinc/06/06/67/167060667.db2.gz DBSLTEOHIUDFMV-QWRGUYRKSA-N 0 0 223.320 1.183 10 30 BDEERN CC(C)N[C@@H](C#N)CCOc1ccc(CO)cc1 ZINC000062449416 167130916 /nfs/dbraw/zinc/13/09/16/167130916.db2.gz UPZJDUIEURBGLT-CYBMUJFWSA-N 0 0 248.326 1.838 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N(CCC#N)C1CC1 ZINC000044826617 167341038 /nfs/dbraw/zinc/34/10/38/167341038.db2.gz RYRFZMDZBIMLHO-LLVKDONJSA-N 0 0 219.288 1.687 10 30 BDEERN CC1=CC(=O)C2=C(C)[C@H](O)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000096331826 168090815 /nfs/dbraw/zinc/09/08/15/168090815.db2.gz GWYVFUULCHJKHI-WGRUSOAXSA-N 0 0 248.278 1.000 10 30 BDEERN CCC(=O)NCc1cccc(C#CC[NH3+])c1 ZINC000049586498 168232727 /nfs/dbraw/zinc/23/27/27/168232727.db2.gz DHYMHQSTBINJGK-UHFFFAOYSA-N 0 0 216.284 1.023 10 30 BDEERN CCN(C[C@H](C)C#N)c1ccc(N)c(OC)n1 ZINC000042448022 169889044 /nfs/dbraw/zinc/88/90/44/169889044.db2.gz CBNLMNVHEJFBSU-SECBINFHSA-N 0 0 234.303 1.658 10 30 BDEERN CCNC(=O)COc1cccc(/C(C)=N/O)c1 ZINC000019505863 170068397 /nfs/dbraw/zinc/06/83/97/170068397.db2.gz AQJDDWXKJWXNDO-NTEUORMPSA-N 0 0 236.271 1.400 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1ccccc1C#N ZINC000020308334 170089395 /nfs/dbraw/zinc/08/93/95/170089395.db2.gz YKPGHRDISXMASZ-SECBINFHSA-N 0 0 217.272 1.495 10 30 BDEERN CCNC(=O)[C@H](C)N[C@@H]1CCCCC[C@@H]1C#N ZINC000054826636 170096263 /nfs/dbraw/zinc/09/62/63/170096263.db2.gz BBNINGZBASBYKP-QJPTWQEYSA-N 0 0 237.347 1.573 10 30 BDEERN CCN[C@@H](C#N)c1ccc2c(c1)OCCO2 ZINC000020175560 170137984 /nfs/dbraw/zinc/13/79/84/170137984.db2.gz VURBNVZZIMPPDF-JTQLQIEISA-N 0 0 218.256 1.632 10 30 BDEERN CCN[C@H](C#N)c1ccc(OC)c(OC)c1 ZINC000020175454 170155964 /nfs/dbraw/zinc/15/59/64/170155964.db2.gz YLCMLBNVYLKYJQ-SNVBAGLBSA-N 0 0 220.272 1.878 10 30 BDEERN CCOC(=O)C1=C(C)[C@@H](C(=O)OCC)CC1=O ZINC000014988238 170191715 /nfs/dbraw/zinc/19/17/15/170191715.db2.gz OVUARYQQKJIEMC-QMMMGPOBSA-N 0 0 240.255 1.018 10 30 BDEERN CCOC(=O)CN(c1ncccc1C#N)C1CC1 ZINC000042718348 170217791 /nfs/dbraw/zinc/21/77/91/170217791.db2.gz PRVJNILXRZUQIY-UHFFFAOYSA-N 0 0 245.282 1.485 10 30 BDEERN CCOC(=O)CN[C@H](C#N)c1ccccc1F ZINC000019988673 170226217 /nfs/dbraw/zinc/22/62/17/170226217.db2.gz TYNOPLVAUOSQHN-LLVKDONJSA-N 0 0 236.246 1.543 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1ccccc1OC ZINC000074467946 170244799 /nfs/dbraw/zinc/24/47/99/170244799.db2.gz DCYCGIPEPUVABU-LLVKDONJSA-N 0 0 233.267 1.941 10 30 BDEERN CCOC(=O)[C@]1(OCC)O[C@@H]1CC(C)C ZINC000038417263 170286528 /nfs/dbraw/zinc/28/65/28/170286528.db2.gz QZQQSCBYBLISPJ-MWLCHTKSSA-N 0 0 216.277 1.727 10 30 BDEERN CCOC(=O)c1cc2cc(C#N)ncc2[nH]1 ZINC000095919914 170293918 /nfs/dbraw/zinc/29/39/18/170293918.db2.gz QGJAFUSXOACSMV-UHFFFAOYSA-N 0 0 215.212 1.611 10 30 BDEERN CCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1 ZINC000002579286 170295530 /nfs/dbraw/zinc/29/55/30/170295530.db2.gz MGNXPEPCKZZLQP-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN CCOc1cccc(/C=N\N(C)C)c1O ZINC000039099557 170572465 /nfs/dbraw/zinc/57/24/65/170572465.db2.gz NPMVTKDTYQHDLB-WQLSENKSSA-N 0 0 208.261 1.686 10 30 BDEERN CC#CC[C@H](CO)Nc1nccnc1CCC ZINC000664058111 411833535 /nfs/dbraw/zinc/83/35/35/411833535.db2.gz NBTKGZDHGQDCEC-LLVKDONJSA-N 0 0 233.315 1.615 10 30 BDEERN CC[C@H](C#N)N1CCN(C(=O)C2CCCC2)CC1 ZINC000104059711 171219765 /nfs/dbraw/zinc/21/97/65/171219765.db2.gz VODSERZHSULGIF-CYBMUJFWSA-N 0 0 249.358 1.623 10 30 BDEERN CC[C@H](C)NC(=O)CCNc1cc(C#N)ccn1 ZINC000038015076 171323149 /nfs/dbraw/zinc/32/31/49/171323149.db2.gz ZWQXAULAIGLMAD-JTQLQIEISA-N 0 0 246.314 1.670 10 30 BDEERN CC[C@@H](C)OS(=O)(=O)O[C@@H](C)CC ZINC000114580433 171355328 /nfs/dbraw/zinc/35/53/28/171355328.db2.gz KYAMUOMYFJTMPP-OCAPTIKFSA-N 0 0 210.295 1.861 10 30 BDEERN CCc1ccc(S(=O)(=O)NCCC=O)s1 ZINC000019780605 171828290 /nfs/dbraw/zinc/82/82/90/171828290.db2.gz BMVOGLVSAVLXFU-UHFFFAOYSA-N 0 0 247.341 1.178 10 30 BDEERN CCC1N=NC(=S)N1N=Cc1ccc(O)cc1 ZINC000102780447 172062101 /nfs/dbraw/zinc/06/21/01/172062101.db2.gz VALMTGAZUIMOKI-GHXNOFRVSA-N 0 0 248.311 1.717 10 30 BDEERN CN(C(=O)NC1CC1)c1ccc(C#N)cc1 ZINC000061955169 172318210 /nfs/dbraw/zinc/31/82/10/172318210.db2.gz BVGQVSARUUWYKL-UHFFFAOYSA-N 0 0 215.256 1.866 10 30 BDEERN CN(C(=O)OC(C)(C)C)c1ncc(C#N)cn1 ZINC000095761149 172325194 /nfs/dbraw/zinc/32/51/94/172325194.db2.gz UCOPHRWXVCEZCH-UHFFFAOYSA-N 0 0 234.259 1.720 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1c1ccnc(C#N)c1 ZINC000283472743 172386571 /nfs/dbraw/zinc/38/65/71/172386571.db2.gz GIWPLJPNHYGGEF-GFCCVEGCSA-N 0 0 244.298 1.010 10 30 BDEERN CN1CCO[C@@H](CNc2ccc(F)cc2C#N)C1 ZINC000090794661 173101390 /nfs/dbraw/zinc/10/13/90/173101390.db2.gz RMSONKBUCWLUJA-LBPRGKRZSA-N 0 0 249.289 1.440 10 30 BDEERN CN1CC[C@@](C#N)(NC2CCCCCC2)C1 ZINC000061991100 173135855 /nfs/dbraw/zinc/13/58/55/173135855.db2.gz GAINXPNCNDQFQT-ZDUSSCGKSA-N 0 0 221.348 1.897 10 30 BDEERN CN1CC[C@](C#N)(Nc2ccccc2F)C1 ZINC000061990921 173163174 /nfs/dbraw/zinc/16/31/74/173163174.db2.gz CFAGLFCFQNABMP-GFCCVEGCSA-N 0 0 219.263 1.835 10 30 BDEERN CNC(=O)CN(C)[C@H](CC#N)c1ccccc1 ZINC000055020127 173269361 /nfs/dbraw/zinc/26/93/61/173269361.db2.gz BYLHIPDZNNNVMO-GFCCVEGCSA-N 0 0 231.299 1.319 10 30 BDEERN CNC(=O)c1ccc(OC2CC2)c(C#N)c1 ZINC000095726776 173311165 /nfs/dbraw/zinc/31/11/65/173311165.db2.gz TYTCHQDVIQXKRC-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CNC(=S)N/N=C/c1cc(C)ccc1C ZINC000013684776 173315604 /nfs/dbraw/zinc/31/56/04/173315604.db2.gz VPABNWUNKSLUBY-NTUHNPAUSA-N 0 0 221.329 1.731 10 30 BDEERN CNC(=S)NN(C)c1cccc(F)c1C#N ZINC000000139706 173315656 /nfs/dbraw/zinc/31/56/56/173315656.db2.gz GTEGKWQIFWOOFW-UHFFFAOYSA-N 0 0 238.291 1.142 10 30 BDEERN CNC(=S)N/N=C/c1ccc(C)s1 ZINC000005163604 173315759 /nfs/dbraw/zinc/31/57/59/173315759.db2.gz RDTDNZWXNRCCBQ-BJMVGYQFSA-N 0 0 213.331 1.484 10 30 BDEERN CN[C@H](C#N)CCOc1ccc(F)cc1 ZINC000019666890 173441193 /nfs/dbraw/zinc/44/11/93/173441193.db2.gz MAFMPKJKHYONFQ-JTQLQIEISA-N 0 0 208.236 1.706 10 30 BDEERN COC(=O)NCc1cc(C#CCO)ccc1F ZINC000049589928 173658880 /nfs/dbraw/zinc/65/88/80/173658880.db2.gz BJDGMKJKQLWEEV-UHFFFAOYSA-N 0 0 237.230 1.026 10 30 BDEERN COC(=O)[C@H](C)NCc1cc(C#N)ccc1F ZINC000049360638 173785374 /nfs/dbraw/zinc/78/53/74/173785374.db2.gz QSGWUZJKKLCJNL-QMMMGPOBSA-N 0 0 236.246 1.348 10 30 BDEERN COCC(=O)NC1(C#N)CCC(C)CC1 ZINC000048631654 174047367 /nfs/dbraw/zinc/04/73/67/174047367.db2.gz IZXKHHKEWZKJCG-UHFFFAOYSA-N 0 0 210.277 1.221 10 30 BDEERN COCC/N=C\c1cc(OC)ccc1OC ZINC000100320750 174083347 /nfs/dbraw/zinc/08/33/47/174083347.db2.gz JSKUGTZRENUNLV-LCYFTJDESA-N 0 0 223.272 1.769 10 30 BDEERN COCCC(=O)[C@H](C#N)c1ccc(OC)cc1 ZINC000036930992 174138488 /nfs/dbraw/zinc/13/84/88/174138488.db2.gz PMJSQAIYMASFSE-GFCCVEGCSA-N 0 0 233.267 1.908 10 30 BDEERN COCCCOc1ccc(C#CCO)cc1C ZINC000063062896 174257135 /nfs/dbraw/zinc/25/71/35/174257135.db2.gz QCUIXYWLEXIEIG-UHFFFAOYSA-N 0 0 234.295 1.754 10 30 BDEERN COCCN[C@@H](C#N)c1cccc(OC)c1 ZINC000020173290 174337030 /nfs/dbraw/zinc/33/70/30/174337030.db2.gz NDODXCRZBIWJQY-LBPRGKRZSA-N 0 0 220.272 1.496 10 30 BDEERN COCCOCc1ccccc1C#CCCO ZINC000049620894 174364247 /nfs/dbraw/zinc/36/42/47/174364247.db2.gz RZWLIYXKSQRGQX-UHFFFAOYSA-N 0 0 234.295 1.584 10 30 BDEERN CO[C@H]1CCC[C@@H]1Nc1ncccc1C#N ZINC000050374325 174882186 /nfs/dbraw/zinc/88/21/86/174882186.db2.gz TZNCEBFDFJWBBZ-QWRGUYRKSA-N 0 0 217.272 1.933 10 30 BDEERN COc1cc(OC)c(C#CCCO)c(OC)c1 ZINC000037543686 175006784 /nfs/dbraw/zinc/00/67/84/175006784.db2.gz ARWHIIZREPQGEW-UHFFFAOYSA-N 0 0 236.267 1.446 10 30 BDEERN COc1cc2c(cc1OC)CN(C[C@H]1CO1)CC2 ZINC000019395291 175024426 /nfs/dbraw/zinc/02/44/26/175024426.db2.gz AZKMOUARRDBQKU-LBPRGKRZSA-N 0 0 249.310 1.461 10 30 BDEERN COc1cc2c(cc1OC)[C@H](C#N)NCC2 ZINC000024863788 175025647 /nfs/dbraw/zinc/02/56/47/175025647.db2.gz YJVTUVHYYYXVDA-JTQLQIEISA-N 0 0 218.256 1.414 10 30 BDEERN COc1ccc(-c2cccc(C#N)n2)nn1 ZINC000072204222 175034158 /nfs/dbraw/zinc/03/41/58/175034158.db2.gz CRWYSUJNEHASGA-UHFFFAOYSA-N 0 0 212.212 1.419 10 30 BDEERN COc1ccc(Br)cc1C(N)=NN ZINC000042013664 175051150 /nfs/dbraw/zinc/05/11/50/175051150.db2.gz ATQQVPMVVCQIDF-UHFFFAOYSA-N 0 0 244.092 1.037 10 30 BDEERN COc1ccc(NC(=O)CCS)cc1 ZINC000041570418 175141947 /nfs/dbraw/zinc/14/19/47/175141947.db2.gz NDGPTCJBVILMKE-UHFFFAOYSA-N 0 0 211.286 1.954 10 30 BDEERN COc1ccc(NCC(=O)NCC#N)cc1C ZINC000049530216 175150734 /nfs/dbraw/zinc/15/07/34/175150734.db2.gz HWQFCQGSRZPYMY-UHFFFAOYSA-N 0 0 233.271 1.055 10 30 BDEERN COc1ccc(OC)c([C@H](C#N)N(C)C)c1 ZINC000019934724 175168912 /nfs/dbraw/zinc/16/89/12/175168912.db2.gz GXAQSQPWUKTYSY-NSHDSACASA-N 0 0 220.272 1.830 10 30 BDEERN COc1ccc(OCCNCC#N)cc1 ZINC000057493882 175172583 /nfs/dbraw/zinc/17/25/83/175172583.db2.gz DNCHISMKWGBWBR-UHFFFAOYSA-N 0 0 206.245 1.187 10 30 BDEERN COc1ccc2c(c1)/C(=N/NC(N)=S)CC2 ZINC000040913604 175206068 /nfs/dbraw/zinc/20/60/68/175206068.db2.gz WGFVBKZVUVKMDA-JLHYYAGUSA-N 0 0 235.312 1.179 10 30 BDEERN COc1ccc2c(c1O)C(=O)C=C(C)C2=O ZINC000013335080 175221289 /nfs/dbraw/zinc/22/12/89/175221289.db2.gz NJXMSERYVIMGTB-UHFFFAOYSA-N 0 0 218.208 1.726 10 30 biogenic,in-vitro BDEERN COc1cccc(C=Nn2cn[nH]c2=S)c1 ZINC000038204741 175241773 /nfs/dbraw/zinc/24/17/73/175241773.db2.gz KVCXWYWVQYTUOK-SDQBBNPISA-N 0 0 234.284 1.831 10 30 BDEERN COc1cccc(C(=O)N2CCC[C@@H]2C#N)c1 ZINC000057518455 175243790 /nfs/dbraw/zinc/24/37/90/175243790.db2.gz BZDILWOWEWUSJA-LLVKDONJSA-N 0 0 230.267 1.823 10 30 BDEERN COc1cccc(S(=O)(=O)[C@@H](C)C#N)c1 ZINC000043522935 175284934 /nfs/dbraw/zinc/28/49/34/175284934.db2.gz MQKOAKAHTLQCPI-QMMMGPOBSA-N 0 0 225.269 1.381 10 30 BDEERN COc1cccc([C@H](C#N)NCC[NH+](C)C)c1 ZINC000020173298 175291637 /nfs/dbraw/zinc/29/16/37/175291637.db2.gz HOQFBBZRMAWYMF-ZDUSSCGKSA-N 0 0 233.315 1.411 10 30 BDEERN COc1cccc2c(=O)ccn(CCC#N)c12 ZINC000045923755 175298299 /nfs/dbraw/zinc/29/82/99/175298299.db2.gz AKECPCJBOIBGHV-UHFFFAOYSA-N 0 0 228.251 1.924 10 30 BDEERN COc1ccccc1N1C[C@H](C#N)CC1=O ZINC000011894313 175335788 /nfs/dbraw/zinc/33/57/88/175335788.db2.gz TXSOHCQSMNNOTE-VIFPVBQESA-N 0 0 216.240 1.572 10 30 BDEERN COc1nc2ccc(C#N)cc2c(OC)n1 ZINC000098179376 175396896 /nfs/dbraw/zinc/39/68/96/175396896.db2.gz RRKPOPCOEVCKMP-UHFFFAOYSA-N 0 0 215.212 1.519 10 30 BDEERN C[C@@H](C#N)CN(C)c1nc2sccn2c1C=O ZINC000042455773 175596054 /nfs/dbraw/zinc/59/60/54/175596054.db2.gz VZBPPWGYFXOJGN-QMMMGPOBSA-N 0 0 248.311 1.804 10 30 BDEERN C[C@@H](CC#N)NC(=O)c1ccccc1N ZINC000050392437 175638721 /nfs/dbraw/zinc/63/87/21/175638721.db2.gz SEKSIEKWKOIMNO-QMMMGPOBSA-N 0 0 203.245 1.301 10 30 BDEERN C[C@@H](Cn1cccn1)Nc1ncc(N)cc1C#N ZINC000042539194 175781815 /nfs/dbraw/zinc/78/18/15/175781815.db2.gz DFEVYYVCXVLVJF-VIFPVBQESA-N 0 0 242.286 1.233 10 30 BDEERN C[C@@H](NC(=O)C/C(N)=N/O)c1ccccc1 ZINC000022149022 175825753 /nfs/dbraw/zinc/82/57/53/175825753.db2.gz PHASURDVIKNIHB-MRVPVSSYSA-N 0 0 221.260 1.000 10 30 BDEERN C[C@@H](OC[C@@H]1CO1)[C@@H]1COc2ccccc2O1 ZINC000022113824 176003002 /nfs/dbraw/zinc/00/30/02/176003002.db2.gz JZEPVDSEIKKIGE-BREBYQMCSA-N 0 0 236.267 1.630 10 30 BDEERN C[C@@H]1CC(=O)N(c2cccc(C#N)c2)C1=O ZINC000038051896 176049565 /nfs/dbraw/zinc/04/95/65/176049565.db2.gz VESJKSCSQKSSRI-MRVPVSSYSA-N 0 0 214.224 1.458 10 30 BDEERN C[C@@H]1CCCN(c2ncccc2/C(N)=N/O)CC1 ZINC000104350419 176104563 /nfs/dbraw/zinc/10/45/63/176104563.db2.gz UCLSPBJHOUDYQO-SNVBAGLBSA-N 0 0 248.330 1.803 10 30 BDEERN C[C@@H]1CCN(c2ccc(C#N)cc2N)C1 ZINC000040717767 176181961 /nfs/dbraw/zinc/18/19/61/176181961.db2.gz WTSXEOGEZGBOKF-SECBINFHSA-N 0 0 201.273 1.987 10 30 BDEERN C[C@@H]1CCN(c2ncc(N)cc2C#N)C1 ZINC000040717797 176182669 /nfs/dbraw/zinc/18/26/69/176182669.db2.gz VWTSJTPNJGQSJD-MRVPVSSYSA-N 0 0 202.261 1.382 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](N(C)CC(=O)NC2CC2)C1 ZINC000042691302 176218703 /nfs/dbraw/zinc/21/87/03/176218703.db2.gz LUABWUDIOLVOQG-NQBHXWOUSA-N 0 0 249.358 1.525 10 30 BDEERN C[C@@H]1C[N@H+](Cc2cccnc2C#N)C[C@@H]1C(=O)[O-] ZINC000104211189 176307131 /nfs/dbraw/zinc/30/71/31/176307131.db2.gz UNPGHUNCJLGDHO-KOLCDFICSA-N 0 0 245.282 1.106 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(C#N)[nH]1 ZINC000154419577 176345969 /nfs/dbraw/zinc/34/59/69/176345969.db2.gz UDPCNHYYYZDABY-RKDXNWHRSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccnc(C#N)c1 ZINC000193330493 176346023 /nfs/dbraw/zinc/34/60/23/176346023.db2.gz XJUQEORJNOLLQK-NXEZZACHSA-N 0 0 245.282 1.203 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000104147411 176399885 /nfs/dbraw/zinc/39/98/85/176399885.db2.gz HYVOUHSHBDXFPE-SKDRFNHKSA-N 0 0 214.268 1.625 10 30 BDEERN C[C@H](N)c1nnc(-c2cccc(C#N)c2)o1 ZINC000050284168 176781756 /nfs/dbraw/zinc/78/17/56/176781756.db2.gz FTFYZOOWJHDVTF-ZETCQYMHSA-N 0 0 214.228 1.628 10 30 BDEERN C[C@H](c1cccc(N)c1)N(CC#N)CC#N ZINC000040908081 177036359 /nfs/dbraw/zinc/03/63/59/177036359.db2.gz IOWHVYXIBYULLX-SNVBAGLBSA-N 0 0 214.272 1.679 10 30 BDEERN C[C@H](c1cccc(N)c1)n1cnc(C#N)n1 ZINC000061841752 177036422 /nfs/dbraw/zinc/03/64/22/177036422.db2.gz WNMICGHWWDNBLM-MRVPVSSYSA-N 0 0 213.244 1.341 10 30 BDEERN C[C@H]1CCCN(c2nccc(C#N)n2)CC1 ZINC000231901646 177105229 /nfs/dbraw/zinc/10/52/29/177105229.db2.gz LBOAYJRWBWUONM-JTQLQIEISA-N 0 0 216.288 1.975 10 30 BDEERN C[C@H]1CCCN1C(=O)c1ccc(C#CCO)cc1 ZINC000037912538 177108443 /nfs/dbraw/zinc/10/84/43/177108443.db2.gz HBQVFNPJXNRRCI-LBPRGKRZSA-N 0 0 243.306 1.655 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)o1 ZINC000336369361 177299098 /nfs/dbraw/zinc/29/90/98/177299098.db2.gz KOESBROKQZOSRA-IUCAKERBSA-N 0 0 234.255 1.401 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1ccnc(C#N)c1 ZINC000193330485 177299583 /nfs/dbraw/zinc/29/95/83/177299583.db2.gz XJUQEORJNOLLQK-UWVGGRQHSA-N 0 0 245.282 1.203 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1c(F)cc(C#N)cc1F ZINC000151215548 177347849 /nfs/dbraw/zinc/34/78/49/177347849.db2.gz VYDHIHDBAHLMKG-WKEGUHRASA-N 0 0 236.221 1.975 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cccc(C#N)c1 ZINC000052290280 177349180 /nfs/dbraw/zinc/34/91/80/177349180.db2.gz SNTYOQGHJBCYSG-KWQFWETISA-N 0 0 200.241 1.696 10 30 BDEERN C[C@H]1NC(=O)CC[C@H]1Nc1cccc(F)c1C#N ZINC000281719854 177393916 /nfs/dbraw/zinc/39/39/16/177393916.db2.gz VFWDCBQWWLBDAO-LDYMZIIASA-N 0 0 247.273 1.776 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000214643352 177408045 /nfs/dbraw/zinc/40/80/45/177408045.db2.gz YUIKCKGXOZZJFD-VXNVDRBHSA-N 0 0 248.242 1.451 10 30 BDEERN N#Cc1cncc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000401450216 226356989 /nfs/dbraw/zinc/35/69/89/226356989.db2.gz KWDHKFNKONHMPS-GXSJLCMTSA-N 0 0 232.287 1.311 10 30 BDEERN C[C@H]1CC[C@H](O)CN1c1ccc(C#N)cn1 ZINC000399250852 267223876 /nfs/dbraw/zinc/22/38/76/267223876.db2.gz KAKGWCJPESAMOJ-ONGXEEELSA-N 0 0 217.272 1.303 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000385840995 487810468 /nfs/dbraw/zinc/81/04/68/487810468.db2.gz RCMUCNRWAQZRTF-NSHDSACASA-N 0 0 213.277 1.128 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@@H]2CCO[C@@H]2C)C1 ZINC000149785203 322961370 /nfs/dbraw/zinc/96/13/70/322961370.db2.gz ZHKSOMYNSNAQMF-WDHPUFTPSA-N 0 0 222.288 1.220 10 30 BDEERN Cc1ncc(CN[C@@H]2CCCC[C@@H]2C#N)n1C ZINC000597194900 487916748 /nfs/dbraw/zinc/91/67/48/487916748.db2.gz ARHKDXZAIDUMLH-DGCLKSJQSA-N 0 0 232.331 1.901 10 30 BDEERN Cc1ncc(CN[C@H]2CCCC[C@@H]2C#N)n1C ZINC000597194902 487916771 /nfs/dbraw/zinc/91/67/71/487916771.db2.gz ARHKDXZAIDUMLH-YPMHNXCESA-N 0 0 232.331 1.901 10 30 BDEERN C[C@@H]1CC(CNc2ccnc(C#N)n2)C[C@@H](C)O1 ZINC000570106673 323050067 /nfs/dbraw/zinc/05/00/67/323050067.db2.gz MLKXGGDKFWHESW-NXEZZACHSA-N 0 0 246.314 1.386 10 30 BDEERN CC(C)n1nnnc1CN1CCC(CC#N)CC1 ZINC000543809670 325115605 /nfs/dbraw/zinc/11/56/05/325115605.db2.gz BELNZSIRSARUAT-UHFFFAOYSA-N 0 0 248.334 1.380 10 30 BDEERN C=C[C@@H](C)NC(=S)NC[C@H](C)COC ZINC000757134192 582510603 /nfs/dbraw/zinc/51/06/03/582510603.db2.gz LLVHBDHQKNVCSH-DTWKUNHWSA-N 0 0 216.350 1.308 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)NCC1(CC#N)CC1 ZINC000404250583 534111917 /nfs/dbraw/zinc/11/19/17/534111917.db2.gz KDCYBVWCICSSED-ZJUUUORDSA-N 0 0 222.288 1.221 10 30 BDEERN C=CC[C@@H](CO)Nc1ncc([N+](=O)[O-])cc1C ZINC000302162351 534319492 /nfs/dbraw/zinc/31/94/92/534319492.db2.gz YUAFFTFEWXJHFX-VIFPVBQESA-N 0 0 237.259 1.647 10 30 BDEERN N#CCC[S@@](=O)Cc1nc2ccccc2[nH]1 ZINC000082299758 518196446 /nfs/dbraw/zinc/19/64/46/518196446.db2.gz XTFBBRWFWMZMEM-INIZCTEOSA-N 0 0 233.296 1.725 10 30 BDEERN C=CCN(CCO)c1ccc([N+](=O)[O-])cc1 ZINC000122186474 534833265 /nfs/dbraw/zinc/83/32/65/534833265.db2.gz OJDJHLIVXINLNB-UHFFFAOYSA-N 0 0 222.244 1.580 10 30 BDEERN C=CCN(CCO)c1ccc(Cl)cn1 ZINC000158670173 534833856 /nfs/dbraw/zinc/83/38/56/534833856.db2.gz MDIWPVWQPXRNOZ-UHFFFAOYSA-N 0 0 212.680 1.720 10 30 BDEERN C[C@@H]1C[C@@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000113154728 525226325 /nfs/dbraw/zinc/22/63/25/525226325.db2.gz HAYNQPVPECFGBT-BDAKNGLRSA-N 0 0 213.277 1.831 10 30 BDEERN C=CCNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225608087 534864986 /nfs/dbraw/zinc/86/49/86/534864986.db2.gz ZCHFUXDLKSIJRM-UHFFFAOYSA-N 0 0 216.240 1.097 10 30 BDEERN C=C(Cl)CN1CC[S@@](=O)CC[C@H]1C ZINC000306275783 526886682 /nfs/dbraw/zinc/88/66/82/526886682.db2.gz RORDLSXCGKTGMR-RNCFNFMXSA-N 0 0 221.753 1.582 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1cncc(C#N)n1 ZINC000401278848 527833502 /nfs/dbraw/zinc/83/35/02/527833502.db2.gz KONFRLVGTHSZQO-SCZZXKLOSA-N 0 0 202.261 1.949 10 30 BDEERN CC(C)[C@@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217814356 535127087 /nfs/dbraw/zinc/12/70/87/535127087.db2.gz AODTXLWBVHVIBQ-BBBLOLIVSA-N 0 0 210.277 1.218 10 30 BDEERN CC(C)N1C(=O)CN([C@H](C)C#N)CC1(C)C ZINC000336624424 535129643 /nfs/dbraw/zinc/12/96/43/535129643.db2.gz RGIZOOIAOWSVGO-SNVBAGLBSA-N 0 0 223.320 1.230 10 30 BDEERN CC(C)c1nnc([C@H]2CCCCN2CC#N)[nH]1 ZINC000408210948 535380929 /nfs/dbraw/zinc/38/09/29/535380929.db2.gz LOGHYNVDHMXNRE-SNVBAGLBSA-N 0 0 233.319 1.979 10 30 BDEERN CCCc1noc(-c2cc(C#N)cn2C)n1 ZINC000227545686 535551375 /nfs/dbraw/zinc/55/13/75/535551375.db2.gz ZOQRHHNDHQCRSB-UHFFFAOYSA-N 0 0 216.244 1.899 10 30 BDEERN CCOC(=O)[C@@]1(C(C)C)CCN([C@H](C)C#N)C1 ZINC000248726478 535595279 /nfs/dbraw/zinc/59/52/79/535595279.db2.gz IDEKSEGLHDDMED-YPMHNXCESA-N 0 0 238.331 1.810 10 30 BDEERN COc1cccc(N2CCN([C@H](C)C#N)CC2)c1 ZINC000038222257 537125287 /nfs/dbraw/zinc/12/52/87/537125287.db2.gz JYOBHZKIBVXNBW-GFCCVEGCSA-N 0 0 245.326 1.729 10 30 BDEERN COc1ccc2c(c1)C[C@@]1(CC2)O[C@@H]1C#N ZINC000309506048 566337889 /nfs/dbraw/zinc/33/78/89/566337889.db2.gz PQZOWXFKLSPJNJ-CHWSQXEVSA-N 0 0 215.252 1.845 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@@H]2C(=O)OC ZINC000227520330 566466745 /nfs/dbraw/zinc/46/67/45/566466745.db2.gz CHGYMSYWQDAZBO-KKZNHRDASA-N 0 0 214.261 1.276 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCO[C@@H](C(C)C)C2 ZINC000227521545 566466824 /nfs/dbraw/zinc/46/68/24/566466824.db2.gz VHFHYUCZWWOMHV-SCVCMEIPSA-N 0 0 228.288 1.522 10 30 BDEERN N#CCCCCCn1cccc(N)c1=O ZINC000395414583 583057409 /nfs/dbraw/zinc/05/74/09/583057409.db2.gz YWEIYZBXGDICGV-UHFFFAOYSA-N 0 0 205.261 1.514 10 30 BDEERN C=CCCn1cc(N)cc(Br)c1=O ZINC000711289691 582457483 /nfs/dbraw/zinc/45/74/83/582457483.db2.gz ZKJLKVNZOBQHBG-UHFFFAOYSA-N 0 0 243.104 1.769 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]1(C)CC(C)C ZINC000234596420 582460830 /nfs/dbraw/zinc/46/08/30/582460830.db2.gz KXOAVUXAINJSKZ-BDAKNGLRSA-N 0 0 206.669 1.930 10 30 BDEERN O=S1(=O)CC[C@@H](S)c2cc(F)ccc21 ZINC000757163923 582545323 /nfs/dbraw/zinc/54/53/23/582545323.db2.gz UVFZFHCGBMKUJF-MRVPVSSYSA-N 0 0 232.301 1.974 10 30 BDEERN C=C(Cl)CN1CCN(CCOC)[C@H](C)C1 ZINC000105913800 588229611 /nfs/dbraw/zinc/22/96/11/588229611.db2.gz SUXHPIOAOVDPLW-LLVKDONJSA-N 0 0 232.755 1.391 10 30 BDEERN CC#CCCNc1nc(C(=O)OCC)co1 ZINC000125854548 590193697 /nfs/dbraw/zinc/19/36/97/590193697.db2.gz ZZGOHKFNYHGMMJ-UHFFFAOYSA-N 0 0 222.244 1.677 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cccnc2C#N)C1 ZINC000130539780 591480988 /nfs/dbraw/zinc/48/09/88/591480988.db2.gz KIHSDXVWVDEETO-NSHDSACASA-N 0 0 229.283 1.759 10 30 BDEERN C[C@@H](CO)N(CC#N)Cc1ccccc1 ZINC000138482380 592280687 /nfs/dbraw/zinc/28/06/87/592280687.db2.gz GXTFJOFLDQZXFV-NSHDSACASA-N 0 0 204.273 1.393 10 30 BDEERN C#C[C@H](CC)NC(=O)[C@H]1CCO[C@H]1CC ZINC000300398642 592510787 /nfs/dbraw/zinc/51/07/87/592510787.db2.gz LEZYSJZQQYDNFE-VWYCJHECSA-N 0 0 209.289 1.330 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000301019019 592527075 /nfs/dbraw/zinc/52/70/75/592527075.db2.gz JGRPXMJJMVLJQT-JGVFFNPUSA-N 0 0 237.221 1.900 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000233943370 635544391 /nfs/dbraw/zinc/54/43/91/635544391.db2.gz ZISGXMXTSNQXDP-KXNHARMFSA-N 0 0 236.315 1.610 10 30 BDEERN CCS(=O)(=O)CCN[C@H]1CCCC[C@@H]1C#N ZINC000233840852 635544550 /nfs/dbraw/zinc/54/45/50/635544550.db2.gz YOVBQULMICAQOA-MNOVXSKESA-N 0 0 244.360 1.093 10 30 BDEERN Cc1nc(C#N)cc(N[C@@]2(C)CCCOC2)n1 ZINC000308391388 631309798 /nfs/dbraw/zinc/30/97/98/631309798.db2.gz YPGQZYAKFLIKDU-LBPRGKRZSA-N 0 0 232.287 1.638 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cccc(C#CCO)c1 ZINC000052299366 632120841 /nfs/dbraw/zinc/12/08/41/632120841.db2.gz JOGGUJKICVLHGO-GWCFXTLKSA-N 0 0 229.279 1.169 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cc(C#N)ncn2)C1 ZINC000310267609 632713986 /nfs/dbraw/zinc/71/39/86/632713986.db2.gz BVKXIHBXLRMENU-JTQLQIEISA-N 0 0 230.271 1.154 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)N1CCCCC1 ZINC000091969235 632748931 /nfs/dbraw/zinc/74/89/31/632748931.db2.gz QZGODCOGXNRPPE-MNOVXSKESA-N 0 0 221.304 1.874 10 30 BDEERN C[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)[C@H](C)O ZINC000343804907 636777022 /nfs/dbraw/zinc/77/70/22/636777022.db2.gz KKRCMGNCWPSRAE-SFYZADRCSA-N 0 0 235.243 1.648 10 30 BDEERN Cc1nn(C)cc1/C=C\C(=O)c1ccc[nH]1 ZINC000096577710 636973893 /nfs/dbraw/zinc/97/38/93/636973893.db2.gz HUYMZCRWNLPVKG-WAYWQWQTSA-N 0 0 215.256 1.953 10 30 BDEERN CN(C)/C=C1/C(=O)ON=C1c1ccccc1 ZINC000083311035 639851733 /nfs/dbraw/zinc/85/17/33/639851733.db2.gz SAAHHEOMOHOCNQ-CSKARUKUSA-N 0 0 216.240 1.393 10 30 BDEERN C=CCc1ccccc1OC(=O)[C@H]1CNC(=O)C1 ZINC000171480540 640983464 /nfs/dbraw/zinc/98/34/64/640983464.db2.gz AMDUFMQFGQMAPB-LLVKDONJSA-N 0 0 245.278 1.457 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000229951031 640999050 /nfs/dbraw/zinc/99/90/50/640999050.db2.gz LDTCQPOXOUVSQV-IJLUTSLNSA-N 0 0 223.316 1.720 10 30 BDEERN C#C[C@H](CC)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000229996046 641003107 /nfs/dbraw/zinc/00/31/07/641003107.db2.gz NKCLWRNFUIMFOY-SECBINFHSA-N 0 0 218.256 1.912 10 30 BDEERN C#C[C@H](OC(=O)[C@@H]1C[C@@H]1C1CC1)C1CC1 ZINC000152641249 641624864 /nfs/dbraw/zinc/62/48/64/641624864.db2.gz LYSAHPXNWQIFIA-UTUOFQBUSA-N 0 0 204.269 1.988 10 30 BDEERN CCC(C#N)(CC)C(=O)NC1CC(OC)C1 ZINC000232880959 642072355 /nfs/dbraw/zinc/07/23/55/642072355.db2.gz OVLBVXAHRXEFTL-UHFFFAOYSA-N 0 0 224.304 1.610 10 30 BDEERN C#CCCCCNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000160747809 642318067 /nfs/dbraw/zinc/31/80/67/642318067.db2.gz DEPHWIZHYDPCOV-NWDGAFQWSA-N 0 0 238.331 1.657 10 30 BDEERN C#CC[C@H](OC(=O)[C@@H]1C[C@@H]1C(=O)OC)C1CC1 ZINC000175337123 642673922 /nfs/dbraw/zinc/67/39/22/642673922.db2.gz RJXGWITWUMKFAC-AXFHLTTASA-N 0 0 236.267 1.141 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(F)nc1 ZINC000070084186 642969420 /nfs/dbraw/zinc/96/94/20/642969420.db2.gz YTVQZQLFDSCBNY-PSASIEDQSA-N 0 0 233.246 1.643 10 30 BDEERN C[C@@H](OC(=O)CSCC#N)[C@@H]1CCOC1 ZINC000175282150 643089566 /nfs/dbraw/zinc/08/95/66/643089566.db2.gz DPMYOYRGNRIZTP-RKDXNWHRSA-N 0 0 229.301 1.211 10 30 BDEERN C#CCC(C)(C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000184900588 643250106 /nfs/dbraw/zinc/25/01/06/643250106.db2.gz BPUBZDBRIBOWGE-GHMZBOCLSA-N 0 0 223.316 1.672 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC1CC(OC)C1 ZINC000234084295 643452468 /nfs/dbraw/zinc/45/24/68/643452468.db2.gz KVCUKGCRLWODMB-NWGYLPEXSA-N 0 0 210.277 1.220 10 30 BDEERN CC#CCCNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000234135707 643508097 /nfs/dbraw/zinc/50/80/97/643508097.db2.gz ZQSNZVKMHXMPNB-GHMZBOCLSA-N 0 0 209.289 1.331 10 30 BDEERN C=C(C)COC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000194196479 644306482 /nfs/dbraw/zinc/30/64/82/644306482.db2.gz TVYMDADGKPFEEL-SECBINFHSA-N 0 0 237.255 1.517 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H](C)N1CCc2ccccc21 ZINC000195441640 644392350 /nfs/dbraw/zinc/39/23/50/644392350.db2.gz KUNUIOVTGIMGHA-MNOVXSKESA-N 0 0 243.310 1.466 10 30 BDEERN CC(C)(C)OC(=O)N1CC([C@H](O)CC#N)C1 ZINC000685946258 644518002 /nfs/dbraw/zinc/51/80/02/644518002.db2.gz HSIQJCAREXWMEE-SECBINFHSA-N 0 0 226.276 1.128 10 30 BDEERN COC(=O)[C@@H]1C[C@H]1C(=O)O[C@@H](C)C(C)(C)C#N ZINC000245520422 644528618 /nfs/dbraw/zinc/52/86/18/644528618.db2.gz BUMBUNYJEKMAGQ-DJLDLDEBSA-N 0 0 239.271 1.277 10 30 BDEERN CC(C)[C@@H](C#N)OC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000248223924 644670941 /nfs/dbraw/zinc/67/09/41/644670941.db2.gz OZERNKNYFRNUIZ-KXUCPTDWSA-N 0 0 211.261 1.645 10 30 BDEERN CC(C)[C@@H](C#N)OC(=O)[C@H]1CC[C@@H](C)O1 ZINC000248223927 644671113 /nfs/dbraw/zinc/67/11/13/644671113.db2.gz OZERNKNYFRNUIZ-OPRDCNLKSA-N 0 0 211.261 1.645 10 30 BDEERN COC(=O)[C@H]1CN(c2ccc(C#N)cn2)C[C@H]1C ZINC000095016211 644736720 /nfs/dbraw/zinc/73/67/20/644736720.db2.gz JWYAUXPMQODMHK-KOLCDFICSA-N 0 0 245.282 1.199 10 30 BDEERN CC[C@@](C)(C#N)C(=O)NC1CC(SC)C1 ZINC000707294683 712169197 /nfs/dbraw/zinc/16/91/97/712169197.db2.gz WKXQLODONSKIFF-AMUVOQDHSA-N 0 0 226.345 1.936 10 30 BDEERN COCC1CC(NC(=O)C(C)(C)C#N)C1 ZINC000713947887 712474763 /nfs/dbraw/zinc/47/47/63/712474763.db2.gz WQLHBIVTFDXAPZ-UHFFFAOYSA-N 0 0 210.277 1.077 10 30 BDEERN Cc1cc(=O)[nH]c(CN2CCC[C@H](CC#N)C2)n1 ZINC000700498798 711994969 /nfs/dbraw/zinc/99/49/69/711994969.db2.gz OZYJDMCLCGPPHA-LLVKDONJSA-N 0 0 246.314 1.616 10 30 BDEERN C#C[C@H](CC)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547927 711997188 /nfs/dbraw/zinc/99/71/88/711997188.db2.gz IWAICVDBSMSDHP-KGLIPLIRSA-N 0 0 243.306 1.656 10 30 BDEERN CN(CCC#N)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700637839 712003668 /nfs/dbraw/zinc/00/36/68/712003668.db2.gz ISLCZONBKRZELF-CYBMUJFWSA-N 0 0 244.294 1.500 10 30 BDEERN C/C=C/C=C\C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000706002438 712139109 /nfs/dbraw/zinc/13/91/09/712139109.db2.gz RHSMKQLTBRXNIR-HIYSQIPFSA-N 0 0 204.273 1.927 10 30 BDEERN Cc1cc(C#N)ccc1N[C@H]1CCOC[C@H]1O ZINC000706705063 712152529 /nfs/dbraw/zinc/15/25/29/712152529.db2.gz LFERMGSMZJWKTF-QWHCGFSZSA-N 0 0 232.283 1.428 10 30 BDEERN C#CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 ZINC000710303391 712250715 /nfs/dbraw/zinc/25/07/15/712250715.db2.gz AIBWIFOXWMPYAJ-VIFPVBQESA-N 0 0 233.267 1.514 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@@H]1CC(C)(C)CO1 ZINC000717059019 712626212 /nfs/dbraw/zinc/62/62/12/712626212.db2.gz UJLPPILJUPUVHI-RKDXNWHRSA-N 0 0 210.277 1.220 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NS(=O)(=O)C1CCC1 ZINC000717743837 712668976 /nfs/dbraw/zinc/66/89/76/712668976.db2.gz HCKVGWPUDSBYMF-WPRPVWTQSA-N 0 0 228.317 1.151 10 30 BDEERN C[C@H](Nc1cnccc1C#N)c1cn(C)nn1 ZINC000720589644 712855210 /nfs/dbraw/zinc/85/52/10/712855210.db2.gz BQPLLFPVKXKMCP-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN CC[C@@](COC)([NH2+]CC1(CC#N)CC1)C(=O)[O-] ZINC000328500093 971483764 /nfs/dbraw/zinc/48/37/64/971483764.db2.gz SZEKLKCFZUGEMI-LBPRGKRZSA-N 0 0 240.303 1.150 10 30 BDEERN C=C[C@@H]([NH2+][C@@H]1CCC(F)(F)C1)C(=O)[O-] ZINC000379640037 971651401 /nfs/dbraw/zinc/65/14/01/971651401.db2.gz UIUMJCQUKDWSOL-RNFRBKRXSA-N 0 0 205.204 1.403 10 30 BDEERN C=C[C@H]([NH2+]CC1(COC)CCC1)C(=O)[O-] ZINC000380139275 971680126 /nfs/dbraw/zinc/68/01/26/971680126.db2.gz YHFZSZUXPCFYKG-VIFPVBQESA-N 0 0 213.277 1.032 10 30 BDEERN C[C@@H]1C[N@H+](CCCCC#N)CC[C@@H]1C(=O)[O-] ZINC000380871465 951196362 /nfs/dbraw/zinc/19/63/62/951196362.db2.gz DJZLHCSIAPYEKN-MNOVXSKESA-N 0 0 224.304 1.723 10 30 BDEERN COC[C@@]1(C(=O)[O-])CC[N@H+](CCCCC#N)C1 ZINC000384095918 951265603 /nfs/dbraw/zinc/26/56/03/951265603.db2.gz VZEALANEUXTNDP-GFCCVEGCSA-N 0 0 240.303 1.103 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@@](CC)(C(=O)[O-])C1 ZINC000385735123 951284436 /nfs/dbraw/zinc/28/44/36/951284436.db2.gz VFUFICIMZZFPQD-CYBMUJFWSA-N 0 0 241.331 1.766 10 30 BDEERN C=CCOCC[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000385834807 951287133 /nfs/dbraw/zinc/28/71/33/951287133.db2.gz PSBUBBCMHIPJNC-MNOVXSKESA-N 0 0 227.304 1.232 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H](OC)[C@@H](C)CC)C(=O)[O-] ZINC000381831858 971781691 /nfs/dbraw/zinc/78/16/91/971781691.db2.gz WZTYNYBWUOXBOJ-LPEHRKFASA-N 0 0 215.293 1.276 10 30 BDEERN C=CCC[N@@H+](C)Cc1cccc(C(=O)[O-])n1 ZINC000382474369 971815160 /nfs/dbraw/zinc/81/51/60/971815160.db2.gz GGKDUAWKJQAZBX-UHFFFAOYSA-N 0 0 220.272 1.788 10 30 BDEERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC1(C#N)CC1 ZINC000691567363 954686163 /nfs/dbraw/zinc/68/61/63/954686163.db2.gz USOXWMMHZFLREV-UWVGGRQHSA-N 0 0 222.288 1.475 10 30 BDEERN C[C@H]1C[N@H+](CC2(C#N)CC2)CC[C@@H]1C(=O)[O-] ZINC000709440484 955008717 /nfs/dbraw/zinc/00/87/17/955008717.db2.gz WWQPWJGYQHZRAC-UWVGGRQHSA-N 0 0 222.288 1.333 10 30 BDEERN C#CC[C@H](COC)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000716843725 955136931 /nfs/dbraw/zinc/13/69/31/955136931.db2.gz DEGLLEGYFXIBKH-CYBMUJFWSA-N 0 0 247.294 1.513 10 30 BDEERN N#Cc1cncc(C[N@H+]2CCCC[C@H]2C(=O)[O-])c1 ZINC000721587218 955189084 /nfs/dbraw/zinc/18/90/84/955189084.db2.gz VRMDFXDAXPNHPJ-LBPRGKRZSA-N 0 0 245.282 1.392 10 30 BDEERN C=C[C@H]([NH2+]CC1(C2CC2)CCC1)C(=O)[O-] ZINC000391474020 972339695 /nfs/dbraw/zinc/33/96/95/972339695.db2.gz NKLYSQRMQQDARF-JTQLQIEISA-N 0 0 209.289 1.796 10 30 BDEERN C=CCOCC[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000385871819 968132026 /nfs/dbraw/zinc/13/20/26/968132026.db2.gz ZKGYHTWMBDALNY-UHFFFAOYSA-N 0 0 227.304 1.376 10 30 BDEERN C#CC[N@@H+](CCC(C)(C)CC)CC(=O)[O-] ZINC000696708029 968961251 /nfs/dbraw/zinc/96/12/51/968961251.db2.gz VUDBKSPNWZNLAD-UHFFFAOYSA-N 0 0 211.305 1.833 10 30 BDEERN C=C(Cl)C[NH2+][C@@H](C(=O)[O-])C(C)(C)C ZINC000395810907 972831762 /nfs/dbraw/zinc/83/17/62/972831762.db2.gz KYBRZJRAYGSSRM-ZETCQYMHSA-N 0 0 205.685 1.828 10 30 BDEERN CC[N@H+](CC(=O)[O-])Cc1ccc(CC#N)cc1 ZINC000399069865 973190655 /nfs/dbraw/zinc/19/06/55/973190655.db2.gz DFWGYJUWYKJDCL-UHFFFAOYSA-N 0 0 232.283 1.659 10 30 BDEERN C=C[C@H]([NH2+]C[C@@]1(C)CC1(F)F)C(=O)[O-] ZINC000689342879 976251109 /nfs/dbraw/zinc/25/11/09/976251109.db2.gz AVWGKAXYWYPNMF-POYBYMJQSA-N 0 0 205.204 1.261 10 30 BDEERN C#CC1CC[NH+](C/C=C(/C)C(=O)[O-])CC1 ZINC000692343564 976425266 /nfs/dbraw/zinc/42/52/66/976425266.db2.gz JRICGXPALWQNEP-WMZJFQQLSA-N 0 0 207.273 1.363 10 30 BDEERN C=C(C)C[N@H+]1CCCC[C@@]1(COC)C(=O)[O-] ZINC000692370874 976437501 /nfs/dbraw/zinc/43/75/01/976437501.db2.gz QQDHHEKPOIUSHF-GFCCVEGCSA-N 0 0 227.304 1.518 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H](OC)C1CCCCC1)C(=O)[O-] ZINC000695105416 976779582 /nfs/dbraw/zinc/77/95/82/976779582.db2.gz ABEBYNQSVPFCAZ-NWDGAFQWSA-N 0 0 241.331 1.811 10 30 BDEERN C#C[C@@](C)(CC)[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000695127595 976782457 /nfs/dbraw/zinc/78/24/57/976782457.db2.gz ABJAZONHODKQQO-JQWIXIFHSA-N 0 0 211.305 1.877 10 30 BDEERN C[C@@H](CCC#N)[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC000695715599 976804060 /nfs/dbraw/zinc/80/40/60/976804060.db2.gz FTMIPHIMNDQVIY-QWRGUYRKSA-N 0 0 236.315 1.865 10 30 BDEERN C#CCC[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701460531 977014285 /nfs/dbraw/zinc/01/42/85/977014285.db2.gz YAIJZMMMSYMGIV-JQWIXIFHSA-N 0 0 207.273 1.196 10 30 BDEERN C#CC[C@H]([NH2+][C@H]1CCCC[C@H]1C)C(=O)[O-] ZINC000704853494 977265402 /nfs/dbraw/zinc/26/54/02/977265402.db2.gz OKHITBKKVOWMSJ-VWYCJHECSA-N 0 0 209.289 1.631 10 30 BDEERN CC#CCC[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC000711664593 977565244 /nfs/dbraw/zinc/56/52/44/977565244.db2.gz NNIBMXJLBHCMLS-YPMHNXCESA-N 0 0 221.300 1.729 10 30 BDEERN N#CCCCC[NH2+]C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715256411 977710701 /nfs/dbraw/zinc/71/07/01/977710701.db2.gz QIDXFNFKTILNEB-JGVFFNPUSA-N 0 0 232.230 1.236 10 30 BDEERN C#CC[C@@H]([NH2+][C@H]1C[C@H](C)C[C@H](C)C1)C(=O)[O-] ZINC000719370116 977999893 /nfs/dbraw/zinc/99/98/93/977999893.db2.gz VGTKHZIXCDWOOQ-NOOOWODRSA-N 0 0 223.316 1.877 10 30 BDEERN C=CCCOCC(F)(F)C(=O)OCC ZINC000685956351 538902525 /nfs/dbraw/zinc/90/25/25/538902525.db2.gz CLSRXZUCHZYNKA-UHFFFAOYSA-N 0 0 208.204 1.778 10 30 BDEERN C=C1CCCN(CC(F)(F)C(=O)[O-])C1 ZINC000685957104 538903596 /nfs/dbraw/zinc/90/35/96/538903596.db2.gz MLJYCUAKBFTYSG-UHFFFAOYSA-N 0 0 205.204 1.358 10 30 BDEERN C=CCCCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957393 538904125 /nfs/dbraw/zinc/90/41/25/538904125.db2.gz WZBVYHUBDUBQHK-UHFFFAOYSA-N 0 0 207.220 1.652 10 30 BDEERN C#CC(=O)c1cn(C)nc1NC(=O)OC(C)(C)C ZINC000685959261 538906833 /nfs/dbraw/zinc/90/68/33/538906833.db2.gz PUQOIMYTWZNYJV-UHFFFAOYSA-N 0 0 249.270 1.583 10 30 BDEERN C=CC(=O)[C@H]1C[C@H]1CNC(=O)OC(C)(C)C ZINC000685961896 538909315 /nfs/dbraw/zinc/90/93/15/538909315.db2.gz PXCGQINXCOFELN-IUCAKERBSA-N 0 0 225.288 1.902 10 30 BDEERN Cc1ncoc1C#CC(=O)OC(C)(C)C ZINC000685952584 538896461 /nfs/dbraw/zinc/89/64/61/538896461.db2.gz BAXGIZNGIZMMNG-UHFFFAOYSA-N 0 0 207.229 1.676 10 30 BDEERN N#CCCCn1cc2ccc(N)cc2n1 ZINC000685965489 538911835 /nfs/dbraw/zinc/91/18/35/538911835.db2.gz GXSJYVZXXCACCT-UHFFFAOYSA-N 0 0 200.245 1.922 10 30 BDEERN Cc1nc(C)n(C[C@H]2CCCN(CC#N)C2)n1 ZINC000105885074 136212274 /nfs/dbraw/zinc/21/22/74/136212274.db2.gz MERGYMVGXBYLKG-LBPRGKRZSA-N 0 0 233.319 1.131 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]1(C)[C@H](C)OC ZINC000229433535 538916899 /nfs/dbraw/zinc/91/68/99/538916899.db2.gz DHWXEPGSKDIREM-GDPRMGEGSA-N 0 0 216.277 1.378 10 30 BDEERN N#Cc1ncn(-c2ccc(Cl)cc2N)n1 ZINC000061841564 187323135 /nfs/dbraw/zinc/32/31/35/187323135.db2.gz AEZDNLNQESZBSM-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN C=C(Br)CNc1ccnc(F)n1 ZINC000575516857 398176125 /nfs/dbraw/zinc/17/61/25/398176125.db2.gz AEISRPJWOGMWNM-UHFFFAOYSA-N 0 0 232.056 1.358 10 30 BDEERN Cc1nccc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000379925670 398177067 /nfs/dbraw/zinc/17/70/67/398177067.db2.gz LEQIDLQHVRMOHL-ZJUUUORDSA-N 0 0 202.261 1.889 10 30 BDEERN Cc1cc(F)ccc1[C@@H](C#N)NCCO ZINC000053708299 178092476 /nfs/dbraw/zinc/09/24/76/178092476.db2.gz TVYMEABGXDOOBE-LLVKDONJSA-N 0 0 208.236 1.281 10 30 BDEERN Cc1cc(N(C)C[C@@H](O)C2CC2)c(C#N)c(C)n1 ZINC000301801761 178098398 /nfs/dbraw/zinc/09/83/98/178098398.db2.gz WHGAXNBKFYAILM-CQSZACIVSA-N 0 0 245.326 1.777 10 30 BDEERN CN1CCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616636047 398212801 /nfs/dbraw/zinc/21/28/01/398212801.db2.gz ACNBYGFXFGJDHH-GFCCVEGCSA-N 0 0 202.257 1.561 10 30 BDEERN Cc1cc([C@@H](C#N)NCCO)cc(C)c1O ZINC000053707954 178220504 /nfs/dbraw/zinc/22/05/04/178220504.db2.gz QWBMDYUJOJZSQX-LLVKDONJSA-N 0 0 220.272 1.156 10 30 BDEERN COC(=O)C#CCOc1cccc(Cl)c1 ZINC000070835012 361778119 /nfs/dbraw/zinc/77/81/19/361778119.db2.gz PMTKIRUGZJBYMO-UHFFFAOYSA-N 0 0 224.643 1.895 10 30 BDEERN COC(=O)C#CCc1cccc(OC)c1 ZINC000070835177 361779471 /nfs/dbraw/zinc/77/94/71/361779471.db2.gz LHRQHBCVHHDUIS-UHFFFAOYSA-N 0 0 204.225 1.414 10 30 BDEERN O=CCn1cc(C(F)(F)F)ccc1=O ZINC000070836301 361781295 /nfs/dbraw/zinc/78/12/95/361781295.db2.gz URFPVBYCVLYKPO-UHFFFAOYSA-N 0 0 205.135 1.066 10 30 BDEERN Cc1cc([C@H](C#N)NCCO)c(C)s1 ZINC000053708209 178244274 /nfs/dbraw/zinc/24/42/74/178244274.db2.gz XNDFTWJYEUAAJV-JTQLQIEISA-N 0 0 210.302 1.512 10 30 BDEERN Cc1ccc(C#N)cc1N[C@@H]1COC[C@@H]1O ZINC000050430137 178366910 /nfs/dbraw/zinc/36/69/10/178366910.db2.gz CCLGTZULAWTGGM-NEPJUHHUSA-N 0 0 218.256 1.038 10 30 BDEERN Cc1ccc(-n2nnnc2CS)cc1 ZINC000073739160 178350433 /nfs/dbraw/zinc/35/04/33/178350433.db2.gz XJAQKNNUCWYELO-UHFFFAOYSA-N 0 0 206.274 1.401 10 30 BDEERN O=C1C=C(N2CCO[C@@H]3CCC[C@H]32)CC1 ZINC000160229317 398266141 /nfs/dbraw/zinc/26/61/41/398266141.db2.gz GCVLJEUPQLECEZ-VXGBXAGGSA-N 0 0 207.273 1.487 10 30 BDEERN C[C@H](N[C@H]1CCC[C@H]1C#N)C(=O)NC(C)(C)C ZINC000252798708 398267248 /nfs/dbraw/zinc/26/72/48/398267248.db2.gz PEFUAKSNHKYHKN-DCAQKATOSA-N 0 0 237.347 1.571 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)C(=O)NC(C)(C)C ZINC000252798709 398267304 /nfs/dbraw/zinc/26/73/04/398267304.db2.gz PEFUAKSNHKYHKN-GARJFASQSA-N 0 0 237.347 1.571 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]12CC[C@H](C)OC2 ZINC000401902556 538950322 /nfs/dbraw/zinc/95/03/22/538950322.db2.gz FXEAMLHRRCRIJG-XVYDVKMFSA-N 0 0 220.652 1.062 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CO[C@H](C)C2 ZINC000401893358 538950440 /nfs/dbraw/zinc/95/04/40/538950440.db2.gz ULOSEVBOHIJURG-MIMYLULJSA-N 0 0 214.261 1.276 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]12CC[C@@H](C)OC2 ZINC000401902558 538950471 /nfs/dbraw/zinc/95/04/71/538950471.db2.gz FXEAMLHRRCRIJG-YEPSODPASA-N 0 0 220.652 1.062 10 30 BDEERN Cc1cnc([C@H](C)Nc2ncncc2C#N)o1 ZINC000393881649 344000577 /nfs/dbraw/zinc/00/05/77/344000577.db2.gz MKCNSBHKRJMJOK-QMMMGPOBSA-N 0 0 229.243 1.240 10 30 BDEERN Cc1nc(CN[C@H]2CCC[C@H]2C#N)[nH]c1C ZINC000600143486 342689896 /nfs/dbraw/zinc/68/98/96/342689896.db2.gz CNXGXHOYBXVZHR-QWRGUYRKSA-N 0 0 218.304 1.808 10 30 BDEERN C#CC(=O)[C@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000405937433 538961796 /nfs/dbraw/zinc/96/17/96/538961796.db2.gz BNRBWFOJGCUQOS-SNVBAGLBSA-N 0 0 223.272 1.492 10 30 BDEERN CC(C)(C)c1nnc(-c2nc(C#N)cnc2N)o1 ZINC000145630027 342761673 /nfs/dbraw/zinc/76/16/73/342761673.db2.gz AOFGEQOSHGYUFK-UHFFFAOYSA-N 0 0 244.258 1.278 10 30 BDEERN C=CCOc1ccsc1C(=O)N(C)OC ZINC000146240756 342768213 /nfs/dbraw/zinc/76/82/13/342768213.db2.gz CSHLOIBZEKUCQW-UHFFFAOYSA-N 0 0 227.285 1.946 10 30 BDEERN CN(C)/C=C(\Oc1ccccc1)C(=O)C=O ZINC000097447414 342802062 /nfs/dbraw/zinc/80/20/62/342802062.db2.gz VUVZKQQQZILUCX-WQLSENKSSA-N 0 0 219.240 1.236 10 30 BDEERN CCC#CCC(C)(C(=O)OCC)C(=O)OCC ZINC000148230994 342789942 /nfs/dbraw/zinc/78/99/42/342789942.db2.gz CLMWCMRWQZLAFL-UHFFFAOYSA-N 0 0 240.299 1.922 10 30 BDEERN C=C(C)CN(C)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000190059782 538986913 /nfs/dbraw/zinc/98/69/13/538986913.db2.gz ZFDVVSQRELSBLA-GHMZBOCLSA-N 0 0 211.305 1.836 10 30 BDEERN C[C@H]1OCC[C@]1(C#N)NCC(F)(F)F ZINC000134419205 342841577 /nfs/dbraw/zinc/84/15/77/342841577.db2.gz DDRLPVJJBHIJBO-RNFRBKRXSA-N 0 0 208.183 1.209 10 30 BDEERN C[C@H](C#N)CN(C)c1cc(Cl)ncn1 ZINC000042462084 362001901 /nfs/dbraw/zinc/00/19/01/362001901.db2.gz DTWUTMOJZSZZMA-SSDOTTSWSA-N 0 0 210.668 1.726 10 30 BDEERN CCN(CC(=O)NC(C)C)c1cccc(C#N)n1 ZINC000081618324 398310997 /nfs/dbraw/zinc/31/09/97/398310997.db2.gz SAMRATKYBLHMIU-UHFFFAOYSA-N 0 0 246.314 1.304 10 30 BDEERN C#CC(C)(C)NC(=O)[C@]1(C)CCCS1 ZINC000164944951 342860625 /nfs/dbraw/zinc/86/06/25/342860625.db2.gz HGDIBVXEGPJCOS-NSHDSACASA-N 0 0 211.330 1.800 10 30 BDEERN C#C[C@@H](NN)c1cc(F)cc(Br)c1 ZINC000229331801 398342226 /nfs/dbraw/zinc/34/22/26/398342226.db2.gz ITPPCLAPYIWQCU-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN Cc1noc(-c2ccnc(N(C)CCC#N)c2)n1 ZINC000301706247 136265144 /nfs/dbraw/zinc/26/51/44/136265144.db2.gz BNUVCRFNTXSMMH-UHFFFAOYSA-N 0 0 243.270 1.790 10 30 BDEERN CC(=O)N[C@](C)(C#N)Cc1ccc(F)cc1 ZINC000584879942 343080236 /nfs/dbraw/zinc/08/02/36/343080236.db2.gz USCQWAKNYIJAJP-LBPRGKRZSA-N 0 0 220.247 1.787 10 30 BDEERN COC(=O)C1(C=O)CCC(F)(F)CC1 ZINC000584882350 343084699 /nfs/dbraw/zinc/08/46/99/343084699.db2.gz CWWSIMBGINQUIC-UHFFFAOYSA-N 0 0 206.188 1.554 10 30 BDEERN C[C@@H](C#N)CN(C)[C@@H]1CCCCCC1=O ZINC000062749573 346927608 /nfs/dbraw/zinc/92/76/08/346927608.db2.gz CUJQXCSPFGCEIR-WDEREUQCSA-N 0 0 208.305 1.980 10 30 BDEERN C[C@H](C#N)CN(C)[C@@H]1CCCCCC1=O ZINC000062749572 346927660 /nfs/dbraw/zinc/92/76/60/346927660.db2.gz CUJQXCSPFGCEIR-GHMZBOCLSA-N 0 0 208.305 1.980 10 30 BDEERN Cc1nc([C@H](C)NC(=O)CC#N)cs1 ZINC000170524799 136270289 /nfs/dbraw/zinc/27/02/89/136270289.db2.gz BJNWMNPNPBWQHJ-LURJTMIESA-N 0 0 209.274 1.542 10 30 BDEERN C=C(Cl)CNC(=O)[C@H](O)[C@H](C)CC ZINC000270798327 187237056 /nfs/dbraw/zinc/23/70/56/187237056.db2.gz CAQSHGYPMNQTJZ-HTRCEHHLSA-N 0 0 205.685 1.262 10 30 BDEERN CC[C@@H](C#N)[S@@](=O)c1ccccc1N ZINC000043554119 343140915 /nfs/dbraw/zinc/14/09/15/343140915.db2.gz LOGJJIVULQJEDU-RTHLEPHNSA-N 0 0 208.286 1.679 10 30 BDEERN COC(=O)C#Cc1ccc2ccccc2n1 ZINC000070835373 343178444 /nfs/dbraw/zinc/17/84/44/343178444.db2.gz CACCVRJSJXABCY-UHFFFAOYSA-N 0 0 211.220 1.759 10 30 BDEERN C=CC[C@H]([NH3+])C(=O)NCc1ccc(N(C)C)cc1 ZINC000083377439 187242564 /nfs/dbraw/zinc/24/25/64/187242564.db2.gz APCPVPKPLCBQLU-ZDUSSCGKSA-N 0 0 247.342 1.272 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CCCCO1 ZINC000217445051 259355241 /nfs/dbraw/zinc/35/52/41/259355241.db2.gz KUTSYMCFJMEEFH-AXFHLTTASA-N 0 0 222.288 1.364 10 30 BDEERN C#CCNCc1c(OC)nc2sccn21 ZINC000037184861 187251055 /nfs/dbraw/zinc/25/10/55/187251055.db2.gz GFQLKHGDCQHFBX-UHFFFAOYSA-N 0 0 221.285 1.127 10 30 BDEERN COC(=O)C[C@@H]1C/C(=N\O)c2ccc(OC)cc21 ZINC000034183104 343265892 /nfs/dbraw/zinc/26/58/92/343265892.db2.gz BFPSZKAAMVVPPF-OUVQVPGASA-N 0 0 249.266 1.924 10 30 BDEERN CC(C)COCc1cccc(/C(N)=N/O)c1 ZINC000019423477 187251577 /nfs/dbraw/zinc/25/15/77/187251577.db2.gz JOGFYCOAXCDQNA-UHFFFAOYSA-N 0 0 222.288 1.954 10 30 BDEERN CNC(=S)NN=C(C)c1ccccn1 ZINC000017107024 187251743 /nfs/dbraw/zinc/25/17/43/187251743.db2.gz KDNWDIABXHFHBK-GHXNOFRVSA-N 0 0 208.290 1.311 10 30 BDEERN N#CCc1cc(C#N)ncc1OC(F)(F)F ZINC000309335833 343293807 /nfs/dbraw/zinc/29/38/07/343293807.db2.gz VFUPIUBVSHMNQY-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN N#CCCCn1cc(Br)cn1 ZINC000038054252 343368473 /nfs/dbraw/zinc/36/84/73/343368473.db2.gz XZIROEPRMASBSJ-UHFFFAOYSA-N 0 0 214.066 1.949 10 30 BDEERN C#CCN1C(=O)c2cccc3cccc(c32)[C@H]1O ZINC000147310471 343372737 /nfs/dbraw/zinc/37/27/37/343372737.db2.gz UEISTZYNCFIQQF-CQSZACIVSA-N 0 0 237.258 1.920 10 30 BDEERN C=CCCC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000105855558 136363639 /nfs/dbraw/zinc/36/36/39/136363639.db2.gz MLBMHCWHKPTFPC-NSHDSACASA-N 0 0 234.303 1.408 10 30 BDEERN N#C[C@]1(NC[C@H]2CCCO2)CCSC1 ZINC000037939878 187262116 /nfs/dbraw/zinc/26/21/16/187262116.db2.gz LYFFXNOPWMJKRY-NXEZZACHSA-N 0 0 212.318 1.154 10 30 BDEERN CC1(C)C[C@](Br)(C=O)CCO1 ZINC000039222900 187262820 /nfs/dbraw/zinc/26/28/20/187262820.db2.gz YSBILHHKTJKXBI-QMMMGPOBSA-N 0 0 221.094 1.908 10 30 BDEERN CC(=O)Nc1cc(C#N)cc(NC(C)=O)c1 ZINC000039124308 187263320 /nfs/dbraw/zinc/26/33/20/187263320.db2.gz FUYBGNYABYYLBH-UHFFFAOYSA-N 0 0 217.228 1.475 10 30 BDEERN CC(C)(C)NC(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000135032261 343498549 /nfs/dbraw/zinc/49/85/49/343498549.db2.gz AZZPCDMMXBHHMK-WDEREUQCSA-N 0 0 237.347 1.573 10 30 BDEERN COCCN(CCOC)[C@H]1CCC[C@@H]1C#N ZINC000042442636 187265909 /nfs/dbraw/zinc/26/59/09/187265909.db2.gz QEZQWAZGQHSPTH-NEPJUHHUSA-N 0 0 226.320 1.273 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N(C)Cc1cscn1 ZINC000044827697 187268168 /nfs/dbraw/zinc/26/81/68/187268168.db2.gz BNRAHOZBRRVUAA-JTQLQIEISA-N 0 0 237.328 1.897 10 30 BDEERN CCC[C@@H](C#N)C(=O)N1CCN(CC)CC1 ZINC000044812019 187267787 /nfs/dbraw/zinc/26/77/87/187267787.db2.gz ITNXOTODTDEULP-NSHDSACASA-N 0 0 223.320 1.090 10 30 BDEERN Cn1cnc(CN[C@@H]2CCC[C@H]2C#N)c1 ZINC000379790734 343626029 /nfs/dbraw/zinc/62/60/29/343626029.db2.gz JESSOJCQRKWRGD-GXSJLCMTSA-N 0 0 204.277 1.202 10 30 BDEERN CC[C@H](C)[C@]1(C)O[C@]1(Cl)C(=O)OC ZINC000300030531 537802747 /nfs/dbraw/zinc/80/27/47/537802747.db2.gz REBDTMAXIUXXTP-CNUIFLNQSA-N 0 0 206.669 1.930 10 30 BDEERN CN1CCN(C(=O)OC(C)(C)C)[C@@H](C#N)C1 ZINC000216167782 343740589 /nfs/dbraw/zinc/74/05/89/343740589.db2.gz QULQIIZIVPRBAF-VIFPVBQESA-N 0 0 225.292 1.061 10 30 BDEERN C[C@@](C#N)(c1ccc(F)cc1)S(C)(=O)=O ZINC000207563953 343721837 /nfs/dbraw/zinc/72/18/37/343721837.db2.gz ABWALBFHUMQNDL-SNVBAGLBSA-N 0 0 227.260 1.609 10 30 BDEERN CCN(c1nccnc1C#N)[C@H](C)COC ZINC000054379412 187272084 /nfs/dbraw/zinc/27/20/84/187272084.db2.gz JWVZYBLJYNHAAR-SECBINFHSA-N 0 0 220.276 1.209 10 30 BDEERN CC(C)[C@H](NC(=O)OC(C)(C)C)/C(N)=N/O ZINC000068583796 187274491 /nfs/dbraw/zinc/27/44/91/187274491.db2.gz FOCOPBKUZMDGDR-ZETCQYMHSA-N 0 0 231.296 1.282 10 30 BDEERN N#CCn1nc(-c2cnccn2)cc1C1CC1 ZINC000409439828 343853605 /nfs/dbraw/zinc/85/36/05/343853605.db2.gz JSQOYZZIGIJTKM-UHFFFAOYSA-N 0 0 225.255 1.741 10 30 BDEERN CC#CCNc1cnc(Br)cn1 ZINC000306508579 343856097 /nfs/dbraw/zinc/85/60/97/343856097.db2.gz AVMJKKZKSILTNJ-UHFFFAOYSA-N 0 0 226.077 1.674 10 30 BDEERN CCc1cc(-c2cnccn2)nn1CC#N ZINC000409441317 343856111 /nfs/dbraw/zinc/85/61/11/343856111.db2.gz QYBUKBAQDSYUOB-UHFFFAOYSA-N 0 0 213.244 1.426 10 30 BDEERN COC[C@@H]1CN(C(=O)CC#N)CC1(C)C ZINC000409435786 343840131 /nfs/dbraw/zinc/84/01/31/343840131.db2.gz WOCOBTJCCQXQQZ-VIFPVBQESA-N 0 0 210.277 1.031 10 30 BDEERN Cc1cccnc1N1CCCC[C@H]1C=O ZINC000054268092 343884347 /nfs/dbraw/zinc/88/43/47/343884347.db2.gz PROZRFVEUNCGFU-NSHDSACASA-N 0 0 204.273 1.948 10 30 BDEERN N#CCn1nc(C(F)(F)F)cc1C#N ZINC000409443430 343867141 /nfs/dbraw/zinc/86/71/41/343867141.db2.gz MSNUMSGYGDUAIL-UHFFFAOYSA-N 0 0 200.123 1.297 10 30 BDEERN C#CCn1nc(C(F)(F)F)cc1C(=N)OC ZINC000409443462 343867193 /nfs/dbraw/zinc/86/71/93/343867193.db2.gz NIXWXCYTNSASMG-UHFFFAOYSA-N 0 0 231.177 1.507 10 30 BDEERN C#Cc1cccc(N2C(=O)[C@@H]3C[C@@H]3C2=O)c1 ZINC000042011935 187354623 /nfs/dbraw/zinc/35/46/23/187354623.db2.gz MAKAIQRNRBSLGJ-PHIMTYICSA-N 0 0 211.220 1.177 10 30 BDEERN C=C(Br)CNc1ccn(C)c(=O)c1 ZINC000307412843 343935916 /nfs/dbraw/zinc/93/59/16/343935916.db2.gz TWGKAIVVUDTZGP-UHFFFAOYSA-N 0 0 243.104 1.706 10 30 BDEERN N#Cc1cnc(N2C[C@@H]3CCC[C@H]3C2)cn1 ZINC000123698930 187356306 /nfs/dbraw/zinc/35/63/06/187356306.db2.gz HPTCMHWZARMIDL-UWVGGRQHSA-N 0 0 214.272 1.585 10 30 BDEERN CSC(=S)NN=C(C)c1nccnc1C ZINC000257352482 344105926 /nfs/dbraw/zinc/10/59/26/344105926.db2.gz LPHKFTPSNAQCPC-UHFFFAOYSA-N 0 0 240.357 1.747 10 30 BDEERN CN1CCN(C(=O)C2CC(C)(C)C2)C[C@@H]1C#N ZINC000335915466 344085205 /nfs/dbraw/zinc/08/52/05/344085205.db2.gz DTEZINOCVGPQBJ-NSHDSACASA-N 0 0 235.331 1.089 10 30 BDEERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1C(=O)C1=CCCO1 ZINC000220257056 344126547 /nfs/dbraw/zinc/12/65/47/344126547.db2.gz LRANHVHMXPMKBQ-LOKLDPHHSA-N 0 0 210.273 1.919 10 30 BDEERN C[C@@H](CC#N)NC(=O)C1(Br)CCC1 ZINC000135433903 344275138 /nfs/dbraw/zinc/27/51/38/344275138.db2.gz KEIYMYTVPLIMIZ-ZETCQYMHSA-N 0 0 245.120 1.722 10 30 BDEERN O=C1C=C(N2CCCCC[C@@H]2CO)CC1 ZINC000135437854 344275962 /nfs/dbraw/zinc/27/59/62/344275962.db2.gz QVOQFNCLWWDFJQ-LLVKDONJSA-N 0 0 209.289 1.470 10 30 BDEERN N#Cc1ncn(CC(F)(F)F)c1C#N ZINC000142392343 344291471 /nfs/dbraw/zinc/29/14/71/344291471.db2.gz AFRUEMMDVIXOGW-UHFFFAOYSA-N 0 0 200.123 1.189 10 30 BDEERN CCOC(=O)Cc1cccc(C#N)c1O ZINC000238260541 344352740 /nfs/dbraw/zinc/35/27/40/344352740.db2.gz PNSMUQSDDANMIS-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN COc1ncc(OC(F)(F)F)cc1C#N ZINC000238420338 344465826 /nfs/dbraw/zinc/46/58/26/344465826.db2.gz BBJNSXMWDVIBOZ-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN CC[C@H](OC)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408329234 344507888 /nfs/dbraw/zinc/50/78/88/344507888.db2.gz IKUXKLIRTYGPKJ-BBBLOLIVSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@H]1OCCC[C@@H]1C(=O)Nc1ccncc1C#N ZINC000408327526 344508274 /nfs/dbraw/zinc/50/82/74/344508274.db2.gz BTGHIPNVVMFSHP-KOLCDFICSA-N 0 0 245.282 1.129 10 30 BDEERN C[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@@H](C)O1 ZINC000044318141 344538714 /nfs/dbraw/zinc/53/87/14/344538714.db2.gz VVBOMXZLFMIPJF-RKDXNWHRSA-N 0 0 210.277 1.172 10 30 BDEERN COC[C@H](C)C(=O)NC1(C#N)CCSCC1 ZINC000162624268 344560761 /nfs/dbraw/zinc/56/07/61/344560761.db2.gz ZTTVZFYPANVZQI-VIFPVBQESA-N 0 0 242.344 1.174 10 30 BDEERN C=C[C@@H](NN)[C@@H]1CSc2ccccc21 ZINC000158431984 344652408 /nfs/dbraw/zinc/65/24/08/344652408.db2.gz MJNLTQAJPWEWRG-NXEZZACHSA-N 0 0 206.314 1.894 10 30 BDEERN N#Cc1nccc(N2CCC3(CC3)C2)n1 ZINC000400433678 344685907 /nfs/dbraw/zinc/68/59/07/344685907.db2.gz FJYUCTDNRKXSDT-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1cscn1 ZINC000260149407 344712347 /nfs/dbraw/zinc/71/23/47/344712347.db2.gz SOTJYLKCAOBNQV-WPRPVWTQSA-N 0 0 235.312 1.494 10 30 BDEERN Cc1nc(Cl)cc(=O)n1CCCC#N ZINC000166204002 344788269 /nfs/dbraw/zinc/78/82/69/344788269.db2.gz ABPBDXCSVBVKKW-UHFFFAOYSA-N 0 0 211.652 1.509 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N1C[C@H](C)OC[C@@H]1C ZINC000044823043 187292955 /nfs/dbraw/zinc/29/29/55/187292955.db2.gz ADICESVRBIVFRD-DCAQKATOSA-N 0 0 224.304 1.418 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)c(C)nn1 ZINC000135626732 344809393 /nfs/dbraw/zinc/80/93/93/344809393.db2.gz YDNKDMYIBJYUGN-PWSUYJOCSA-N 0 0 244.298 1.516 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCCSC1 ZINC000235560328 344938561 /nfs/dbraw/zinc/93/85/61/344938561.db2.gz LUUNBZNNRKPKIG-NKWVEPMBSA-N 0 0 205.348 1.317 10 30 BDEERN C=C(Cl)CNC(=O)c1ccccc1N ZINC000158763528 344966343 /nfs/dbraw/zinc/96/63/43/344966343.db2.gz AMEWPYPTQQMKES-UHFFFAOYSA-N 0 0 210.664 1.751 10 30 BDEERN CN(CC[C@@H]1CCCO1)C(=O)C1(C#N)CCC1 ZINC000408256978 344949013 /nfs/dbraw/zinc/94/90/13/344949013.db2.gz NPRCNAFMUMJDHW-NSHDSACASA-N 0 0 236.315 1.708 10 30 BDEERN N#CCc1ccnc(OC(F)(F)F)c1O ZINC000238717299 344979915 /nfs/dbraw/zinc/97/99/15/344979915.db2.gz BSXULDZDTBAWAB-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CCOC[C@H]2C ZINC000301048859 537884074 /nfs/dbraw/zinc/88/40/74/537884074.db2.gz ZIQGALXXTIWINZ-JLLWLGSASA-N 0 0 228.288 1.380 10 30 BDEERN C[C@@H](NC(=O)CC(C)(C)C#N)[C@@H]1CCCO1 ZINC000408274619 345014016 /nfs/dbraw/zinc/01/40/16/345014016.db2.gz MLNUNARELUGOEM-ZJUUUORDSA-N 0 0 224.304 1.610 10 30 BDEERN N#Cc1ccnc(C=O)c1OC(F)(F)F ZINC000238519476 345067014 /nfs/dbraw/zinc/06/70/14/345067014.db2.gz ZLDHBVVLXUXFQF-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN C=C(Br)CNc1nccnc1N ZINC000225643181 345171566 /nfs/dbraw/zinc/17/15/66/345171566.db2.gz QEPLTWMGWFYUOA-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN Cc1cn2nc(N[C@H]3CCC[C@H]3C#N)sc2n1 ZINC000408330095 345182055 /nfs/dbraw/zinc/18/20/55/345182055.db2.gz PMKGAPZFOACWKV-IUCAKERBSA-N 0 0 247.327 1.625 10 30 BDEERN C#CC[C@@H](N)C(=O)c1ccc(Cl)s1 ZINC000226826560 345243513 /nfs/dbraw/zinc/24/35/13/345243513.db2.gz HFNLNXGZCBRRNV-ZCFIWIBFSA-N 0 0 213.689 1.935 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@@H]1OCCc2ccccc21 ZINC000158437045 345334317 /nfs/dbraw/zinc/33/43/17/345334317.db2.gz YDZZQVBJPKDFTJ-SMDDNHRTSA-N 0 0 243.306 1.828 10 30 BDEERN Cn1ncc(Cl)c1CN[C@H]1CCC[C@H]1C#N ZINC000335622052 345426767 /nfs/dbraw/zinc/42/67/67/345426767.db2.gz FAKAAHKHZGPHQK-WPRPVWTQSA-N 0 0 238.722 1.855 10 30 BDEERN C#CCS(=O)(=O)Cc1ccc(F)cc1 ZINC000075492634 187359618 /nfs/dbraw/zinc/35/96/18/187359618.db2.gz DMFXLCZYPRDCCD-UHFFFAOYSA-N 0 0 212.245 1.374 10 30 BDEERN CC(=O)N[C@@H]1CCCN(c2cnccc2C#N)C1 ZINC000094138655 345680397 /nfs/dbraw/zinc/68/03/97/345680397.db2.gz QIXUBOIIUWCFMN-GFCCVEGCSA-N 0 0 244.298 1.058 10 30 BDEERN C#Cc1ccc2c(c1)CC1(CC2)OCCO1 ZINC000140264367 345852804 /nfs/dbraw/zinc/85/28/04/345852804.db2.gz XGTQFMPYJZAMCZ-UHFFFAOYSA-N 0 0 214.264 1.900 10 30 BDEERN C=CCn1c(=O)[nH]c(C)c(CCCC)c1=O ZINC000016880538 187310752 /nfs/dbraw/zinc/31/07/52/187310752.db2.gz GSKQWQMTLLITRI-UHFFFAOYSA-N 0 0 222.288 1.374 10 30 BDEERN CC[C@@H]1CC[C@@H](C)N1S(=O)(=O)CC#N ZINC000136161364 345948319 /nfs/dbraw/zinc/94/83/19/345948319.db2.gz BYARQQZNNCEOQH-RKDXNWHRSA-N 0 0 216.306 1.103 10 30 BDEERN COc1ccc(OCC[C@@H](N)C#N)cc1 ZINC000019666560 187313599 /nfs/dbraw/zinc/31/35/99/187313599.db2.gz PYUGNHGRIHAALE-SECBINFHSA-N 0 0 206.245 1.315 10 30 BDEERN CCc1ccc(OCC[C@H](N)C#N)cc1 ZINC000019666581 187313368 /nfs/dbraw/zinc/31/33/68/187313368.db2.gz XUKDUYKQLAJBHP-NSHDSACASA-N 0 0 204.273 1.869 10 30 BDEERN N#CCNC(=O)c1ccc(Cl)nc1Cl ZINC000236043214 346186447 /nfs/dbraw/zinc/18/64/47/346186447.db2.gz SKWNWZLTEIMPRI-UHFFFAOYSA-N 0 0 230.054 1.642 10 30 BDEERN C#CC(=O)[C@@H]1CSc2ccccc2O1 ZINC000236391224 346234466 /nfs/dbraw/zinc/23/44/66/346234466.db2.gz WZDJEUOXYJAOQI-JTQLQIEISA-N 0 0 204.250 1.742 10 30 BDEERN C=C[C@@H](NN)c1ccoc1Br ZINC000236283320 346220404 /nfs/dbraw/zinc/22/04/04/346220404.db2.gz VHGNTCBHHSCAFQ-ZCFIWIBFSA-N 0 0 217.066 1.733 10 30 BDEERN N/C(=N/O)c1ccc(Br)cc1N ZINC000236319059 346225012 /nfs/dbraw/zinc/22/50/12/346225012.db2.gz QCQMCFACTGOZDZ-UHFFFAOYSA-N 0 0 230.065 1.126 10 30 BDEERN C=CCOc1ccccc1CNCc1nc[nH]n1 ZINC000037919728 187318611 /nfs/dbraw/zinc/31/86/11/187318611.db2.gz RLCDDFFSPOBUEG-UHFFFAOYSA-N 0 0 244.298 1.659 10 30 BDEERN CCCN=C(NC#N)Nc1cccnc1 ZINC000026579803 187320030 /nfs/dbraw/zinc/32/00/30/187320030.db2.gz BOSGAOAGCGYYOH-UHFFFAOYSA-N 0 0 203.249 1.330 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000587313302 346359221 /nfs/dbraw/zinc/35/92/21/346359221.db2.gz FPCOOERXLHIFKK-NEPJUHHUSA-N 0 0 231.299 1.977 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000587313403 346359248 /nfs/dbraw/zinc/35/92/48/346359248.db2.gz GQSKDYKQPNQKID-ONGXEEELSA-N 0 0 232.287 1.372 10 30 BDEERN C[C@](Br)(C#N)[C@H]1CCOC1 ZINC000229665392 346447834 /nfs/dbraw/zinc/44/78/34/346447834.db2.gz OPEZITUOUCDBEX-BQBZGAKWSA-N 0 0 204.067 1.700 10 30 BDEERN NN=C(N)Nc1cccc(Cl)c1F ZINC000164587710 346610840 /nfs/dbraw/zinc/61/08/40/346610840.db2.gz LTUWCWPYCQUNDZ-UHFFFAOYSA-N 0 0 202.620 1.079 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CSC1 ZINC000601275717 347136178 /nfs/dbraw/zinc/13/61/78/347136178.db2.gz DBDPGMYEFFOFPH-CBAPKCEASA-N 0 0 210.302 1.158 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)[C@H](C)O1 ZINC000601277693 347141267 /nfs/dbraw/zinc/14/12/67/347141267.db2.gz YLQNDMQXCBKTQB-CSYMLDBXSA-N 0 0 236.315 1.608 10 30 BDEERN C[C@@H](NCC#N)c1ccc(S(C)(=O)=O)cc1 ZINC000120186334 347338725 /nfs/dbraw/zinc/33/87/25/347338725.db2.gz RURCGAZWYNTOER-SECBINFHSA-N 0 0 238.312 1.264 10 30 BDEERN Cc1ccccc1C(=O)COS(C)(=O)=O ZINC000100273407 179246107 /nfs/dbraw/zinc/24/61/07/179246107.db2.gz OYEYXPAVRUIWQI-UHFFFAOYSA-N 0 0 228.269 1.154 10 30 BDEERN N#CCN(C[C@H]1CCC[C@H](O)C1)C1CC1 ZINC000590603656 347476750 /nfs/dbraw/zinc/47/67/50/347476750.db2.gz ZOOFJBHGDDDFJY-JQWIXIFHSA-N 0 0 208.305 1.525 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@H]2CCO[C@H]2C)C1 ZINC000149785901 347517552 /nfs/dbraw/zinc/51/75/52/347517552.db2.gz ZHKSOMYNSNAQMF-QLWZBITOSA-N 0 0 222.288 1.220 10 30 BDEERN C=C(C)C(=O)O[C@H](CO)COc1ccccc1 ZINC000201134561 347872658 /nfs/dbraw/zinc/87/26/58/347872658.db2.gz DMLSPVIUHNJSME-GFCCVEGCSA-N 0 0 236.267 1.546 10 30 BDEERN CC(C)(C)[S@@](=O)N=C1CCOCC1 ZINC000201306738 347882141 /nfs/dbraw/zinc/88/21/41/347882141.db2.gz MWOPTWZOLLLPNB-CYBMUJFWSA-N 0 0 203.307 1.700 10 30 BDEERN C=C(C)COCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253164994 348219973 /nfs/dbraw/zinc/21/99/73/348219973.db2.gz YOZPWPBVXUGDNZ-ZSBIGDGJSA-N 0 0 223.316 1.741 10 30 BDEERN Cc1cccnc1CNC(=O)[C@H](C#N)C(C)C ZINC000071345040 179380446 /nfs/dbraw/zinc/38/04/46/179380446.db2.gz QMHVQPUBZPQKBF-LLVKDONJSA-N 0 0 231.299 1.802 10 30 BDEERN CC(C)(C)[S@@](=O)/N=C/c1cnco1 ZINC000203871797 348230463 /nfs/dbraw/zinc/23/04/63/348230463.db2.gz HDPHENCRWFEMQA-ZQNFCJTASA-N 0 0 200.263 1.556 10 30 BDEERN CC(C)n1nnnc1CN1CCC[C@H](CC#N)C1 ZINC000595617266 348289809 /nfs/dbraw/zinc/28/98/09/348289809.db2.gz XLVXWIHIZWMVLR-LLVKDONJSA-N 0 0 248.334 1.380 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCc1ncccn1 ZINC000595689003 348314945 /nfs/dbraw/zinc/31/49/45/348314945.db2.gz JXRSHPQSVBOCLM-MNOVXSKESA-N 0 0 216.288 1.649 10 30 BDEERN C[C@@H]1C[C@H]1C(=O)[C@H](C#N)c1cccnc1 ZINC000251690076 362898088 /nfs/dbraw/zinc/89/80/88/362898088.db2.gz AUHYABRRQGHRNY-FBIMIBRVSA-N 0 0 200.241 1.914 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@@H]3CCC[C@H]32)n1 ZINC000596133006 348447170 /nfs/dbraw/zinc/44/71/70/348447170.db2.gz ANSFMDVWTJTOEI-GXSJLCMTSA-N 0 0 228.299 1.899 10 30 BDEERN C[C@]1(COCc2ccccc2)O[C@H]1C#N ZINC000669384143 538014312 /nfs/dbraw/zinc/01/43/12/538014312.db2.gz OMGZLMBWNRKZHO-NWDGAFQWSA-N 0 0 203.241 1.884 10 30 BDEERN CC1CC(C(=O)N2CC[C@@](C)(C#N)C2)C1 ZINC000598408924 348964719 /nfs/dbraw/zinc/96/47/19/348964719.db2.gz CCRAPWMMABGLQZ-CBINBANVSA-N 0 0 206.289 1.795 10 30 BDEERN Cc1nccnc1CN[C@H]1CCC[C@@H]1C#N ZINC000598675434 349020306 /nfs/dbraw/zinc/02/03/06/349020306.db2.gz ZSHOKBBBNXQTCR-MNOVXSKESA-N 0 0 216.288 1.567 10 30 BDEERN Cc1cc(N2CC=CCN2)c(C#N)cc1[N+](=O)[O-] ZINC000599111427 349099475 /nfs/dbraw/zinc/09/94/75/349099475.db2.gz CNIILEYCAHXFRE-UHFFFAOYSA-N 0 0 244.254 1.656 10 30 BDEERN CCn1cc(-c2cc(CS)no2)cn1 ZINC000725251849 538032421 /nfs/dbraw/zinc/03/24/21/538032421.db2.gz AQRKQODNCWCRST-UHFFFAOYSA-N 0 0 209.274 1.988 10 30 BDEERN CC1(CNC(=O)c2cnn3ccncc23)CC1 ZINC000329262633 535097868 /nfs/dbraw/zinc/09/78/68/535097868.db2.gz DIAMRAVQPJLQSU-UHFFFAOYSA-N 0 0 230.271 1.834 10 30 BDEERN CCOC(C#C[C@@H]1CCCC[C@@H]1O)OCC ZINC000725254254 538044749 /nfs/dbraw/zinc/04/47/49/538044749.db2.gz ZETMCYZILSDDNE-RYUDHWBXSA-N 0 0 226.316 1.940 10 30 BDEERN CCOC(C#C[C@@H]1CCCC1=O)OCC ZINC000725254261 538044875 /nfs/dbraw/zinc/04/48/75/538044875.db2.gz ZUIBYQXVGMVHLC-JTQLQIEISA-N 0 0 210.273 1.758 10 30 BDEERN CCOC(C#C[C@H]1CCCC1=O)OCC ZINC000725254262 538044897 /nfs/dbraw/zinc/04/48/97/538044897.db2.gz ZUIBYQXVGMVHLC-SNVBAGLBSA-N 0 0 210.273 1.758 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCO[C@H]2C ZINC000251278624 538045229 /nfs/dbraw/zinc/04/52/29/538045229.db2.gz PYXXZSRFJMGMQM-INTQDDNPSA-N 0 0 214.261 1.276 10 30 BDEERN FCCOc1ccc(OC[C@H]2CO2)cc1 ZINC000216806884 350017161 /nfs/dbraw/zinc/01/71/61/350017161.db2.gz VCEFHLNFKISQMJ-NSHDSACASA-N 0 0 212.220 1.813 10 30 BDEERN Cc1ncc(C2(C#N)CCC(=O)CC2)cn1 ZINC000217352476 350051170 /nfs/dbraw/zinc/05/11/70/350051170.db2.gz BPQBOYLFQPNGMU-UHFFFAOYSA-N 0 0 215.256 1.690 10 30 BDEERN O=CC[C@H](O)c1ccc2ccccc2n1 ZINC000159390815 350093626 /nfs/dbraw/zinc/09/36/26/350093626.db2.gz BYTIDXXYKUAPAL-LBPRGKRZSA-N 0 0 201.225 1.857 10 30 BDEERN N#C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1 ZINC000199703303 350139297 /nfs/dbraw/zinc/13/92/97/350139297.db2.gz LDFKVLLZTZZDMJ-GFCCVEGCSA-N 0 0 245.282 1.121 10 30 BDEERN CC[C@H](N[C@H]1CCCC[C@@H]1C#N)C(=O)OC ZINC000304554911 350162917 /nfs/dbraw/zinc/16/29/17/350162917.db2.gz VABGZKKWWPWCAG-VWYCJHECSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1nc[nH]c1CN[C@@H]1CCC[C@H]1C#N ZINC000061892648 180121784 /nfs/dbraw/zinc/12/17/84/180121784.db2.gz BJKDYQMAEKAOAC-VHSXEESVSA-N 0 0 204.277 1.500 10 30 BDEERN COc1cc(Br)c(C#N)nc1OC ZINC000098179690 191061342 /nfs/dbraw/zinc/06/13/42/191061342.db2.gz ONVFWHDVKGWYNO-UHFFFAOYSA-N 0 0 243.060 1.733 10 30 BDEERN C/N=C1/S/C(=C/c2ccco2)C(=O)N1C ZINC000101645635 191064701 /nfs/dbraw/zinc/06/47/01/191064701.db2.gz IDUWJUQEVLWERS-UMYLGFLZSA-N 0 0 222.269 1.812 10 30 BDEERN CC(C)CCS(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000111657767 350188975 /nfs/dbraw/zinc/18/89/75/350188975.db2.gz BGUKRINKZBVGKJ-WDEREUQCSA-N 0 0 244.360 1.644 10 30 BDEERN CC(C)CCS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000111657764 350189288 /nfs/dbraw/zinc/18/92/88/350189288.db2.gz BGUKRINKZBVGKJ-GHMZBOCLSA-N 0 0 244.360 1.644 10 30 BDEERN N#Cc1c(N)nc2n1C[C@@H](C1CCC1)OC2 ZINC000725258872 538078103 /nfs/dbraw/zinc/07/81/03/538078103.db2.gz BDNFDHUIJUQXPT-VIFPVBQESA-N 0 0 218.260 1.036 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cncc(O)c1 ZINC000111742464 350285157 /nfs/dbraw/zinc/28/51/57/350285157.db2.gz DMGKPQWTIYKJPQ-KWQFWETISA-N 0 0 231.255 1.209 10 30 BDEERN Cc1ncn(C[C@H](C#N)NC2CC2)c1C ZINC000051928054 180287204 /nfs/dbraw/zinc/28/72/04/180287204.db2.gz NXFCAFSMJJUXNK-NSHDSACASA-N 0 0 204.277 1.144 10 30 BDEERN Cc1nn(-c2c(C#N)c(C)nn2C)c(C)c1C ZINC000104309607 180326991 /nfs/dbraw/zinc/32/69/91/180326991.db2.gz AYELLFKXEPDMDD-UHFFFAOYSA-N 0 0 229.287 1.711 10 30 BDEERN Cc1nn(-c2ccccc2)c(C)c1C#CCO ZINC000037543706 180329691 /nfs/dbraw/zinc/32/96/91/180329691.db2.gz AGYGUGXDQUBIKW-UHFFFAOYSA-N 0 0 226.279 1.833 10 30 BDEERN Cc1nn(C)c(N(C)C[C@H]2CCCOC2)c1C#N ZINC000104309596 180352153 /nfs/dbraw/zinc/35/21/53/180352153.db2.gz DIOUJJMIGFGCGH-LLVKDONJSA-N 0 0 248.330 1.463 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C2CC2)c1N ZINC000042531283 180353246 /nfs/dbraw/zinc/35/32/46/180353246.db2.gz HGRAQRGQDLPJGC-UHFFFAOYSA-N 0 0 219.292 1.193 10 30 BDEERN Cc1nn(C)c(N(C)[C@H](C)CC#N)c1[N+](=O)[O-] ZINC000063095989 180353876 /nfs/dbraw/zinc/35/38/76/180353876.db2.gz GPRAORQUKIYXIX-SSDOTTSWSA-N 0 0 237.263 1.375 10 30 BDEERN Cc1nn(C)c(N2CCOCC2(C)C)c1C#N ZINC000104310979 180356870 /nfs/dbraw/zinc/35/68/70/180356870.db2.gz LCANXWXAHYEMTD-UHFFFAOYSA-N 0 0 234.303 1.215 10 30 BDEERN C#CCNC(=O)N1CCO[C@@H](c2ccc(C)o2)C1 ZINC000162723538 350421078 /nfs/dbraw/zinc/42/10/78/350421078.db2.gz YDHLOBHOUKZCTL-GFCCVEGCSA-N 0 0 248.282 1.304 10 30 BDEERN C[C@H]1C[C@H](C)C[NH+](C2CC(C#CC(=O)[O-])C2)C1 ZINC000725265305 538091680 /nfs/dbraw/zinc/09/16/80/538091680.db2.gz ZBZZGWZMAMZQLA-ZSVAQUKISA-N 0 0 235.327 1.831 10 30 BDEERN N#CCn1ccn2nc(-c3ccoc3)cc12 ZINC000409440202 350482483 /nfs/dbraw/zinc/48/24/83/350482483.db2.gz WHBALAJDQSDGCK-UHFFFAOYSA-N 0 0 212.212 1.919 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000217564174 259414819 /nfs/dbraw/zinc/41/48/19/259414819.db2.gz JEEPWJYGMQICPV-OPRDCNLKSA-N 0 0 210.277 1.172 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@@H](C)O[C@H](C)C2)C1 ZINC000122302005 362967042 /nfs/dbraw/zinc/96/70/42/362967042.db2.gz HJAYKGODDJEQIK-QRVCZOOMSA-N 0 0 236.315 1.562 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CC(C)C1)[C@@H]1CCCO1 ZINC000122323168 362975498 /nfs/dbraw/zinc/97/54/98/362975498.db2.gz RJAAXNVLOUUYAS-ZRZGDYATSA-N 0 0 236.315 1.610 10 30 BDEERN C[C@H](S)C(=O)NCc1cccs1 ZINC000235558315 350719277 /nfs/dbraw/zinc/71/92/77/350719277.db2.gz JJZDOWVHKZPNCH-LURJTMIESA-N 0 0 201.316 1.683 10 30 BDEERN C=C[C@H](N[C@H](CO)c1ccccc1)C(=O)OC ZINC000304229270 350763763 /nfs/dbraw/zinc/76/37/63/350763763.db2.gz RBTIRONNGBHLAY-NWDGAFQWSA-N 0 0 235.283 1.037 10 30 BDEERN C[C@@H]1C[C@@](C#N)(NCc2ccccc2)CO1 ZINC000401363612 350782597 /nfs/dbraw/zinc/78/25/97/350782597.db2.gz DBJYDPRKOOSJPV-YPMHNXCESA-N 0 0 216.284 1.847 10 30 BDEERN N/C(Cc1ccsc1Br)=N/O ZINC000306706239 350853411 /nfs/dbraw/zinc/85/34/11/350853411.db2.gz PSGPTIJMRBICQD-UHFFFAOYSA-N 0 0 235.106 1.800 10 30 BDEERN N#CC1(C(=O)Nc2ccc(=O)[nH]c2)CCCC1 ZINC000336683874 350919651 /nfs/dbraw/zinc/91/96/51/350919651.db2.gz FKRLSZPUDPHWNE-UHFFFAOYSA-N 0 0 231.255 1.810 10 30 BDEERN COS(=O)(=O)c1cc(Cl)ccc1C ZINC000306711676 350872173 /nfs/dbraw/zinc/87/21/73/350872173.db2.gz SJXZFYBYKKPCLW-UHFFFAOYSA-N 0 0 220.677 1.984 10 30 BDEERN C[C@@H](C1CCC1)N(C)C(=O)C#CBr ZINC000306715534 350877483 /nfs/dbraw/zinc/87/74/83/350877483.db2.gz ZTFKVDPYRQWAKC-QMMMGPOBSA-N 0 0 244.132 1.989 10 30 BDEERN C[C@H](C1CCC1)N(C)C(=O)C#CBr ZINC000306715533 350877486 /nfs/dbraw/zinc/87/74/86/350877486.db2.gz ZTFKVDPYRQWAKC-MRVPVSSYSA-N 0 0 244.132 1.989 10 30 BDEERN C[S@](=O)Nc1ccc(OCC#N)cc1 ZINC000306806917 351059336 /nfs/dbraw/zinc/05/93/36/351059336.db2.gz LGNZNGOANTVFIH-AWEZNQCLSA-N 0 0 210.258 1.294 10 30 BDEERN COC(=O)N1CCO[C@@H](c2ccccc2C#N)C1 ZINC000616677681 351244744 /nfs/dbraw/zinc/24/47/44/351244744.db2.gz PWEBBBCQWJVUDQ-GFCCVEGCSA-N 0 0 246.266 1.698 10 30 BDEERN C=C(C)CNC(=O)C#CBr ZINC000306863581 351245476 /nfs/dbraw/zinc/24/54/76/351245476.db2.gz KCMQPDBWEJOLGZ-UHFFFAOYSA-N 0 0 202.051 1.035 10 30 BDEERN N#Cc1cccc([C@@H]2CCOCCN2C(N)=O)c1 ZINC000616656850 351197617 /nfs/dbraw/zinc/19/76/17/351197617.db2.gz OSISVWWKYBUCEL-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN N#Cc1ccccc1[C@@H]1CCN(C(N)=O)CCO1 ZINC000616666711 351227248 /nfs/dbraw/zinc/22/72/48/351227248.db2.gz SCLFHEGFUSUNJU-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN C#CC[C@H](C)NC(=O)c1sccc1N ZINC000228856051 351441993 /nfs/dbraw/zinc/44/19/93/351441993.db2.gz YLCYOCREAFHNMP-ZETCQYMHSA-N 0 0 208.286 1.472 10 30 BDEERN Cc1cc(C#N)nc(N2CCC[C@H]2CCCO)n1 ZINC000231900593 351450012 /nfs/dbraw/zinc/45/00/12/351450012.db2.gz NAWNIGJIEYLKNG-LBPRGKRZSA-N 0 0 246.314 1.398 10 30 BDEERN C[C@H]1CCC[C@@H]1Nc1nccc(C#N)n1 ZINC000231901425 351454243 /nfs/dbraw/zinc/45/42/43/351454243.db2.gz RCPDNYBHQRUPPH-WPRPVWTQSA-N 0 0 202.261 1.949 10 30 BDEERN C=C(Br)Cn1cc[nH]c1=O ZINC000231939988 351473298 /nfs/dbraw/zinc/47/32/98/351473298.db2.gz LYLLUWLIMKUOSE-UHFFFAOYSA-N 0 0 203.039 1.085 10 30 BDEERN CCC[C@H](C)NC(=O)C#CBr ZINC000307164338 351529688 /nfs/dbraw/zinc/52/96/88/351529688.db2.gz MGRKHUJBBSBQFH-ZETCQYMHSA-N 0 0 218.094 1.647 10 30 BDEERN CC(C)(C#N)CNC(=O)C#CBr ZINC000307193330 351594535 /nfs/dbraw/zinc/59/45/35/351594535.db2.gz FVOIODKFDMRXTO-UHFFFAOYSA-N 0 0 229.077 1.008 10 30 BDEERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1C(=O)C1=COCC1 ZINC000307242780 351746874 /nfs/dbraw/zinc/74/68/74/351746874.db2.gz JNOZJBOBNAPXAC-LOKLDPHHSA-N 0 0 210.273 1.919 10 30 BDEERN O=C(NCc1ccccc1)N1CC/C(=N/O)C1 ZINC000307265991 351814593 /nfs/dbraw/zinc/81/45/93/351814593.db2.gz KODXCTWNLXZZOH-KAMYIIQDSA-N 0 0 233.271 1.432 10 30 BDEERN N#C[C@@H]1COCCN1C[C@H]1Cc2ccccc21 ZINC000287921999 352137001 /nfs/dbraw/zinc/13/70/01/352137001.db2.gz WEFMAZNZOUUJRR-CHWSQXEVSA-N 0 0 228.295 1.551 10 30 BDEERN COc1cc(C#N)ncc1C(F)(F)F ZINC000307369160 352458739 /nfs/dbraw/zinc/45/87/39/352458739.db2.gz OLBNZZRFQVLPOR-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN Cc1c(Br)cccc1N/C(N)=N/O ZINC000232253726 352587285 /nfs/dbraw/zinc/58/72/85/352587285.db2.gz HFJHGVNYJFIRIR-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN N/N=C/c1cc(Br)ccc1[N+](=O)[O-] ZINC000307541432 352645173 /nfs/dbraw/zinc/64/51/73/352645173.db2.gz RVYPULRIFJYXLT-ONNFQVAWSA-N 0 0 244.048 1.650 10 30 BDEERN C#CC(=O)c1ncncc1Br ZINC000307491383 352624459 /nfs/dbraw/zinc/62/44/59/352624459.db2.gz YOYVKWCYWOTRGN-UHFFFAOYSA-N 0 0 211.018 1.055 10 30 BDEERN C#CCON=c1[nH]cc(Cl)cc1F ZINC000307512337 352632207 /nfs/dbraw/zinc/63/22/07/352632207.db2.gz MLRBYKOVRABPAC-UHFFFAOYSA-N 0 0 200.600 1.851 10 30 BDEERN C#CCC(=O)Nc1cccnc1Br ZINC000232455004 352680751 /nfs/dbraw/zinc/68/07/51/352680751.db2.gz QOXHPEBJGMPISV-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN CNC(=S)N/N=C/c1sccc1Cl ZINC000307657754 352743306 /nfs/dbraw/zinc/74/33/06/352743306.db2.gz AEZRYHXPXBYKAP-ONNFQVAWSA-N 0 0 233.749 1.829 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C=CC(=O)[C@H]2C1 ZINC000040448478 187944905 /nfs/dbraw/zinc/94/49/05/187944905.db2.gz KQABZJNBTQCLPD-IUCAKERBSA-N 0 0 223.272 1.608 10 30 BDEERN N#CCCC[S@@](=O)c1ccc(N)cc1 ZINC000042197648 187977945 /nfs/dbraw/zinc/97/79/45/187977945.db2.gz FYQHPMQRGASDDZ-AWEZNQCLSA-N 0 0 208.286 1.680 10 30 BDEERN C=CC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000082531820 188007058 /nfs/dbraw/zinc/00/70/58/188007058.db2.gz JRBOWRSDPYTNRR-UHFFFAOYSA-N 0 0 203.197 1.386 10 30 BDEERN C=CCC(=O)N[C@](C)(CCC)C(=O)OC ZINC000054401156 188007154 /nfs/dbraw/zinc/00/71/54/188007154.db2.gz FNQAHDHHNKADMK-LLVKDONJSA-N 0 0 213.277 1.411 10 30 BDEERN CC1(CNc2ccc(C#N)cc2)OCCO1 ZINC000307741612 353123589 /nfs/dbraw/zinc/12/35/89/353123589.db2.gz JFDHGLGEEBXJLN-UHFFFAOYSA-N 0 0 218.256 1.733 10 30 BDEERN C#CCNc1nccn(C(C)(C)C)c1=O ZINC000061766333 188012675 /nfs/dbraw/zinc/01/26/75/188012675.db2.gz RVQFRXJGPFNHOR-UHFFFAOYSA-N 0 0 205.261 1.043 10 30 BDEERN CC(C)[C@H]1CCCN1c1nccc(C#N)n1 ZINC000231903065 188015804 /nfs/dbraw/zinc/01/58/04/188015804.db2.gz LCHZVALFDWDKIK-LLVKDONJSA-N 0 0 216.288 1.973 10 30 BDEERN C#CCS(=O)(=O)c1cccc(C)c1C ZINC000075491853 188048848 /nfs/dbraw/zinc/04/88/48/188048848.db2.gz FIIWQQWMNZGLEU-UHFFFAOYSA-N 0 0 208.282 1.710 10 30 BDEERN FC(F)(F)C(OC[C@H]1CO1)C(F)(F)F ZINC000098210592 180877437 /nfs/dbraw/zinc/87/74/37/180877437.db2.gz ZKMJTCPJVXXILY-GSVOUGTGSA-N 0 0 224.100 1.895 10 30 BDEERN CC(=O)N(C(=S)C#N)c1ccccc1 ZINC000045817701 353201146 /nfs/dbraw/zinc/20/11/46/353201146.db2.gz GTJFAXUTATYNNL-UHFFFAOYSA-N 0 0 204.254 1.890 10 30 BDEERN C#CC[C@H](Nc1cc[nH+]cc1C)C(=O)[O-] ZINC000127572950 353273176 /nfs/dbraw/zinc/27/31/76/353273176.db2.gz GXYNUIPOXVBNPV-JTQLQIEISA-N 0 0 204.229 1.278 10 30 BDEERN O=C[C@@H]1CCCCN1c1ncc(F)cn1 ZINC000128560947 353292707 /nfs/dbraw/zinc/29/27/07/353292707.db2.gz PLBAYNRXTKVAIL-VIFPVBQESA-N 0 0 209.224 1.174 10 30 BDEERN C#Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)c1 ZINC000076099902 353330868 /nfs/dbraw/zinc/33/08/68/353330868.db2.gz VPUGPGXWDYECPM-CABZTGNLSA-N 0 0 242.278 1.131 10 30 BDEERN CC#CCNC(=O)N(C)[C@H](C)c1cnn(C)c1 ZINC000180859008 353411274 /nfs/dbraw/zinc/41/12/74/353411274.db2.gz JXJFSXRHPHBJDY-SNVBAGLBSA-N 0 0 234.303 1.146 10 30 BDEERN C[C@H]1OCC[C@@H]1NC(=O)C1(C#N)CCCC1 ZINC000134260515 353479118 /nfs/dbraw/zinc/47/91/18/353479118.db2.gz WKTQBCFNUUMXBH-ZJUUUORDSA-N 0 0 222.288 1.364 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1cccc(OC)c1 ZINC000020312585 166384664 /nfs/dbraw/zinc/38/46/64/166384664.db2.gz MZYDLWHYGBLRMX-SNVBAGLBSA-N 0 0 234.299 1.798 10 30 BDEERN CCCCCNc1nc(C#N)cnc1C#N ZINC000073197151 168722094 /nfs/dbraw/zinc/72/20/94/168722094.db2.gz MLNWNYGSPNIHAP-UHFFFAOYSA-N 0 0 215.260 1.822 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CC[C@H](CCO)C1 ZINC000123304884 324221450 /nfs/dbraw/zinc/22/14/50/324221450.db2.gz NBNPNRYMEZCSKJ-LLVKDONJSA-N 0 0 238.331 1.547 10 30 BDEERN N#CC1(NCC2CC2)CCC2(CC1)OCCO2 ZINC000037946798 181030950 /nfs/dbraw/zinc/03/09/50/181030950.db2.gz IXUHSFVPRRJXLV-UHFFFAOYSA-N 0 0 236.315 1.565 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000185990188 353862639 /nfs/dbraw/zinc/86/26/39/353862639.db2.gz OWDVGUGLIAWJNF-WPRPVWTQSA-N 0 0 220.272 1.970 10 30 BDEERN C#C[C@H](C)NC(=O)N1CCS[C@@H](C)C1 ZINC000185999400 353863054 /nfs/dbraw/zinc/86/30/54/353863054.db2.gz JJHSLVRUZMBWKW-IUCAKERBSA-N 0 0 212.318 1.155 10 30 BDEERN N#C/C(=N\OCC1OCCO1)c1ccccc1 ZINC000001401619 181025579 /nfs/dbraw/zinc/02/55/79/181025579.db2.gz WFVUIONFJOAYPK-SDNWHVSQSA-N 0 0 232.239 1.304 10 30 BDEERN CC(C)(O)C#Cc1ccc2c(c1)OCCO2 ZINC000165959517 353922167 /nfs/dbraw/zinc/92/21/67/353922167.db2.gz PVOZOMHBULOSQZ-UHFFFAOYSA-N 0 0 218.252 1.580 10 30 BDEERN N#CCCN(CC(=O)NCC#N)c1ccccc1 ZINC000019488383 181037136 /nfs/dbraw/zinc/03/71/36/181037136.db2.gz NRCXDUUBEUKWBF-UHFFFAOYSA-N 0 0 242.282 1.046 10 30 BDEERN N#CCN(CC#N)Cc1ccc(C#N)cc1 ZINC000019438463 181040866 /nfs/dbraw/zinc/04/08/66/181040866.db2.gz LPWBOWYHXYGLBI-UHFFFAOYSA-N 0 0 210.240 1.407 10 30 BDEERN N#CCN(CC#N)c1ccc(Cl)cc1N ZINC000019270333 181040921 /nfs/dbraw/zinc/04/09/21/181040921.db2.gz SFHVTEDCLWYHOB-UHFFFAOYSA-N 0 0 220.663 1.776 10 30 BDEERN N#CCN(CC#N)Cc1ccccc1N ZINC000019387634 181040118 /nfs/dbraw/zinc/04/01/18/181040118.db2.gz RHKFNHPORPTFSL-UHFFFAOYSA-N 0 0 200.245 1.118 10 30 BDEERN N#CCN(CC#N)c1cccc(F)c1N ZINC000037419087 181040611 /nfs/dbraw/zinc/04/06/11/181040611.db2.gz PSKXOSYMHMYFLX-UHFFFAOYSA-N 0 0 204.208 1.261 10 30 BDEERN N#CCn1c(N)nnc1SCc1ccccc1 ZINC000001922693 181050334 /nfs/dbraw/zinc/05/03/34/181050334.db2.gz OPYRGOBOKYCVRO-UHFFFAOYSA-N 0 0 245.311 1.676 10 30 BDEERN N#CCc1noc(COc2ccc(F)cc2)n1 ZINC000073641451 181050355 /nfs/dbraw/zinc/05/03/55/181050355.db2.gz SCFLZDGSAJMSQQ-UHFFFAOYSA-N 0 0 233.202 1.854 10 30 BDEERN N#C[C@@H](NN)c1ccc(Br)cc1 ZINC000057517249 181057573 /nfs/dbraw/zinc/05/75/73/181057573.db2.gz YBLBRQWVGWUXBV-MRVPVSSYSA-N 0 0 226.077 1.477 10 30 BDEERN N#C[C@@H](NC[C@H]1CCCO1)c1ccc(O)c(O)c1 ZINC000037939852 181057327 /nfs/dbraw/zinc/05/73/27/181057327.db2.gz GVAOGJYQKFRQFK-GHMZBOCLSA-N 0 0 248.282 1.431 10 30 BDEERN N#C[C@@H](N)c1cc2c(c(Cl)c1)OCO2 ZINC000036805050 181056405 /nfs/dbraw/zinc/05/64/05/181056405.db2.gz WRZJZMKKYQEYOE-SSDOTTSWSA-N 0 0 210.620 1.592 10 30 BDEERN N#C[C@@H](N)CSc1ccc(F)cc1F ZINC000045333135 181056644 /nfs/dbraw/zinc/05/66/44/181056644.db2.gz PVPFIQRPUFPNJZ-SSDOTTSWSA-N 0 0 214.240 1.908 10 30 BDEERN N#C[C@H](CO)c1ncnc2ccsc21 ZINC000063064241 181063926 /nfs/dbraw/zinc/06/39/26/181063926.db2.gz UKMWSWNUYRJADW-ZCFIWIBFSA-N 0 0 205.242 1.291 10 30 BDEERN N#C[C@H](N)CCOc1cccc(F)c1F ZINC000062653011 181064726 /nfs/dbraw/zinc/06/47/26/181064726.db2.gz VVILVRPIWZBKQJ-SSDOTTSWSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@H](N)CSc1ccc(F)cc1F ZINC000045333137 181065266 /nfs/dbraw/zinc/06/52/66/181065266.db2.gz PVPFIQRPUFPNJZ-ZETCQYMHSA-N 0 0 214.240 1.908 10 30 BDEERN N#C[C@H](N)c1cc2c(c(Cl)c1)OCO2 ZINC000036805051 181065325 /nfs/dbraw/zinc/06/53/25/181065325.db2.gz WRZJZMKKYQEYOE-ZETCQYMHSA-N 0 0 210.620 1.592 10 30 BDEERN N#C[C@H](NCCO)c1ccccc1Cl ZINC000020173614 181065639 /nfs/dbraw/zinc/06/56/39/181065639.db2.gz BVBWGXVMLBRBCO-JTQLQIEISA-N 0 0 210.664 1.487 10 30 BDEERN N#C[C@H](NC[C@H]1CCCO1)c1ccc(O)c(O)c1 ZINC000037939853 181066310 /nfs/dbraw/zinc/06/63/10/181066310.db2.gz GVAOGJYQKFRQFK-MNOVXSKESA-N 0 0 248.282 1.431 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)COc1ccccc1 ZINC000057518463 181058744 /nfs/dbraw/zinc/05/87/44/181058744.db2.gz GRNWMPHZYRNTFS-NSHDSACASA-N 0 0 230.267 1.580 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1ccc(F)cc1 ZINC000057498981 181058815 /nfs/dbraw/zinc/05/88/15/181058815.db2.gz WQFYHPPCUWGOAR-NSHDSACASA-N 0 0 218.231 1.954 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1N1CCCC[C@@H]1C(N)=O ZINC000042404906 181058937 /nfs/dbraw/zinc/05/89/37/181058937.db2.gz TXFBIMHKOAGCHI-SDDRHHMPSA-N 0 0 235.331 1.409 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1N1CCC[C@@H]1C(N)=O ZINC000037146808 181059189 /nfs/dbraw/zinc/05/91/89/181059189.db2.gz NKFBEFUTGNOBRJ-GARJFASQSA-N 0 0 221.304 1.018 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc(N)cc1 ZINC000061890590 181059785 /nfs/dbraw/zinc/05/97/85/181059785.db2.gz HXEJQENQXJNTHO-CMPLNLGQSA-N 0 0 229.283 1.691 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1ccncc1 ZINC000054824564 181060087 /nfs/dbraw/zinc/06/00/87/181060087.db2.gz CKKJTMJVCBYIJO-RYUDHWBXSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cncnc1 ZINC000061892628 181060876 /nfs/dbraw/zinc/06/08/76/181060876.db2.gz FFCKPBJVPHPROO-WDEREUQCSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@H]1CC(=O)N(CCc2cccs2)C1 ZINC000011893983 181067945 /nfs/dbraw/zinc/06/79/45/181067945.db2.gz LPAVYSAAOYSRGX-SECBINFHSA-N 0 0 220.297 1.663 10 30 BDEERN N#C[C@H]1CCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000043639531 181069051 /nfs/dbraw/zinc/06/90/51/181069051.db2.gz HVLOXYLHXJQCCP-SFYZADRCSA-N 0 0 206.205 1.656 10 30 BDEERN N#Cc1cc(=O)c2cc([N+](=O)[O-])ccc2o1 ZINC000003608816 181081571 /nfs/dbraw/zinc/08/15/71/181081571.db2.gz YAQLDRTTWWSTKJ-UHFFFAOYSA-N 0 0 216.152 1.573 10 30 BDEERN N#Cc1c(N)nc(N)nc1-c1ccc(Cl)cc1 ZINC000000337117 181077237 /nfs/dbraw/zinc/07/72/37/181077237.db2.gz LLSPDPUYMFGAEE-UHFFFAOYSA-N 0 0 245.673 1.833 10 30 BDEERN N#Cc1cc(F)c(NCCn2ccnn2)c(F)c1 ZINC000126911705 181086719 /nfs/dbraw/zinc/08/67/19/181086719.db2.gz XIKNGZGMAYOKCN-UHFFFAOYSA-N 0 0 249.224 1.540 10 30 BDEERN N#Cc1cc(N)cnc1NCCc1cccnc1 ZINC000037759204 181089094 /nfs/dbraw/zinc/08/90/94/181089094.db2.gz PRTCRLHWRLNMSW-UHFFFAOYSA-N 0 0 239.282 1.585 10 30 BDEERN N#Cc1cc(N)cnc1OCCc1ccccn1 ZINC000037759362 181090321 /nfs/dbraw/zinc/09/03/21/181090321.db2.gz NAKVABANVMWZCU-UHFFFAOYSA-N 0 0 240.266 1.552 10 30 BDEERN N#Cc1cc(N)cnc1OC1CCCC1 ZINC000037759224 181090459 /nfs/dbraw/zinc/09/04/59/181090459.db2.gz OMQXGOGRLXQRGY-UHFFFAOYSA-N 0 0 203.245 1.857 10 30 BDEERN N#Cc1ccc(C(=O)NC[C@H]2CCC[C@H]2O)o1 ZINC000335072326 181100481 /nfs/dbraw/zinc/10/04/81/181100481.db2.gz WNDDMCKVUZEQRU-PSASIEDQSA-N 0 0 234.255 1.042 10 30 BDEERN N#Cc1ccc(N(CC(N)=O)C2CCCC2)nc1 ZINC000042438873 181113850 /nfs/dbraw/zinc/11/38/50/181113850.db2.gz POPCYGJTJQOILR-UHFFFAOYSA-N 0 0 244.298 1.188 10 30 BDEERN N#Cc1ccc(NC2CCOCC2)c(N)c1 ZINC000036319196 181119574 /nfs/dbraw/zinc/11/95/74/181119574.db2.gz QSZYYXXLAWUGEA-UHFFFAOYSA-N 0 0 217.272 1.731 10 30 BDEERN Cc1ccc(F)c2ccnc(C(N)=NO)c12 ZINC000521401408 259455120 /nfs/dbraw/zinc/45/51/20/259455120.db2.gz POYFWKUDMHUIJB-UHFFFAOYSA-N 0 0 219.219 1.777 10 30 BDEERN N#Cc1ccc(N[C@H]2CCCC[C@@H]2CO)nn1 ZINC000301886356 181126606 /nfs/dbraw/zinc/12/66/06/181126606.db2.gz QAXCHMJTCREZHY-KOLCDFICSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ccc(Sc2ncccn2)nc1 ZINC000019870122 181129844 /nfs/dbraw/zinc/12/98/44/181129844.db2.gz VQWCVLRNHIPHLX-UHFFFAOYSA-N 0 0 214.253 1.894 10 30 BDEERN N#Cc1ccc2[nH]c3c(c2c1)C[C@@H](O)CC3 ZINC000022009264 181131145 /nfs/dbraw/zinc/13/11/45/181131145.db2.gz RIFWESKUOISRKX-VIFPVBQESA-N 0 0 212.252 1.889 10 30 BDEERN N#Cc1cccc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000086015085 181141408 /nfs/dbraw/zinc/14/14/08/181141408.db2.gz OFJVTSAOUVZSGZ-ZYHUDNBSSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1ccccc1NC(=O)Cn1ccnc1 ZINC000010809229 181147815 /nfs/dbraw/zinc/14/78/15/181147815.db2.gz WCLIACNDSDTJFA-UHFFFAOYSA-N 0 0 226.239 1.393 10 30 BDEERN N#Cc1ccccc1N[C@H]1CCC[C@H]1O ZINC000037689881 181148969 /nfs/dbraw/zinc/14/89/69/181148969.db2.gz NGKCSXOGZDMTTB-NWDGAFQWSA-N 0 0 202.257 1.884 10 30 BDEERN N#Cc1ccccc1NCc1cnccn1 ZINC000054765499 181149218 /nfs/dbraw/zinc/14/92/18/181149218.db2.gz KXAJQJVUYGSRJU-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1cccnc1N(CC(N)=O)C1CCCC1 ZINC000042438874 181150719 /nfs/dbraw/zinc/15/07/19/181150719.db2.gz QSPKJZCUOCVSDF-UHFFFAOYSA-N 0 0 244.298 1.188 10 30 BDEERN N#Cc1cccnc1N[C@@H]1CCC[C@@H]1O ZINC000265608500 181153136 /nfs/dbraw/zinc/15/31/36/181153136.db2.gz UMWKSFCEWOACLG-ZJUUUORDSA-N 0 0 203.245 1.279 10 30 BDEERN N#Cc1cnc(N[C@H](CO)c2ccco2)cn1 ZINC000125964020 181162973 /nfs/dbraw/zinc/16/29/73/181162973.db2.gz AGGOWRYRUOCRIP-SECBINFHSA-N 0 0 230.227 1.087 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCCCC[C@@H]2CO)cn1 ZINC000126927999 181163107 /nfs/dbraw/zinc/16/31/07/181163107.db2.gz MRQZXPNDLAJYFZ-ZYHUDNBSSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1ncc(OC2CC2)cc1[N+](=O)[O-] ZINC000095736544 181170531 /nfs/dbraw/zinc/17/05/31/181170531.db2.gz YEPDQGZKADALBM-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1nc(N2CCCC2)ccc1[N+](=O)[O-] ZINC000302752306 181168200 /nfs/dbraw/zinc/16/82/00/181168200.db2.gz VPIAZTRNGCFIQH-UHFFFAOYSA-N 0 0 218.216 1.462 10 30 BDEERN N/C(=N\O)c1ccc(Sc2ncccn2)cc1 ZINC000019870267 181180993 /nfs/dbraw/zinc/18/09/93/181180993.db2.gz OQGVYCNRNKTRQZ-UHFFFAOYSA-N 0 0 246.295 1.722 10 30 BDEERN N#Cc1sc(N)nc1-c1ccccn1 ZINC000077297248 181178304 /nfs/dbraw/zinc/17/83/04/181178304.db2.gz BTTVNHKAFICHSC-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1sc(N[C@H]2CCC[C@H]2O)nc1Cl ZINC000287163267 181178320 /nfs/dbraw/zinc/17/83/20/181178320.db2.gz FURRWIOTJIZFCK-NTSWFWBYSA-N 0 0 243.719 1.993 10 30 BDEERN N/C(=N/O)c1ccc(-n2ccc(C3CC3)n2)cc1 ZINC000052884302 181179988 /nfs/dbraw/zinc/17/99/88/181179988.db2.gz GMRDRJNRLLCGRD-UHFFFAOYSA-N 0 0 242.282 1.844 10 30 BDEERN N/C(=N\O)c1ccc(COCC2CC2)cc1 ZINC000019870927 181180849 /nfs/dbraw/zinc/18/08/49/181180849.db2.gz BLUHJKOIIBCMKE-UHFFFAOYSA-N 0 0 220.272 1.708 10 30 BDEERN N/C(=N\O)c1cccnc1OCc1ccco1 ZINC000019514648 181181737 /nfs/dbraw/zinc/18/17/37/181181737.db2.gz VYFMFFQPJRTLBK-UHFFFAOYSA-N 0 0 233.227 1.348 10 30 BDEERN N/C(CC(=O)N1CCC[C@@H]1C1CCCC1)=N\O ZINC000045091483 181182096 /nfs/dbraw/zinc/18/20/96/181182096.db2.gz KRVXBAUJDMWVMC-SNVBAGLBSA-N 0 0 239.319 1.304 10 30 BDEERN N/C(CCOc1ccc2c(c1)CCC2)=N\O ZINC000020297059 181182585 /nfs/dbraw/zinc/18/25/85/181182585.db2.gz RRZADCKQOLSWJV-UHFFFAOYSA-N 0 0 220.272 1.691 10 30 BDEERN N/C(CCN(C(=O)c1ccco1)C1CC1)=N/O ZINC000042547430 181182625 /nfs/dbraw/zinc/18/26/25/181182625.db2.gz IOGAMSNPYDRXHB-UHFFFAOYSA-N 0 0 237.259 1.021 10 30 BDEERN N/C(CC[N@H+](C[C@H]1CCCCO1)C1CC1)=N/O ZINC000042546113 181182709 /nfs/dbraw/zinc/18/27/09/181182709.db2.gz HABKFPDBWUEBCC-LLVKDONJSA-N 0 0 241.335 1.156 10 30 BDEERN COc1cc(CN[C@H]2CCC[C@H]2C#N)sn1 ZINC000399136610 355760819 /nfs/dbraw/zinc/76/08/19/355760819.db2.gz XCGRFFNETOJABF-WPRPVWTQSA-N 0 0 237.328 1.934 10 30 BDEERN N#Cc1cnccc1N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000399140899 355769834 /nfs/dbraw/zinc/76/98/34/355769834.db2.gz UXUTYKNFZHALOW-GMXVVIOVSA-N 0 0 243.310 1.550 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000617711204 356294887 /nfs/dbraw/zinc/29/48/87/356294887.db2.gz LGXXTLOOUBOELD-RKDXNWHRSA-N 0 0 247.254 1.727 10 30 BDEERN CS(=O)(=O)OCc1ccnc(Cl)c1 ZINC000168111704 356493304 /nfs/dbraw/zinc/49/33/04/356493304.db2.gz VJYPONLIUKSFEA-UHFFFAOYSA-N 0 0 221.665 1.211 10 30 BDEERN COc1cc(N)c([N+](=O)[O-])c(CC#N)c1 ZINC000238374111 363487277 /nfs/dbraw/zinc/48/72/77/363487277.db2.gz IXRPVJIKCRLEKB-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CN1CCN(C(=O)[C@@H]2CCCC2(C)C)C[C@@H]1C#N ZINC000336508863 134148776 /nfs/dbraw/zinc/14/87/76/134148776.db2.gz JPTRBRNVQRUWCC-RYUDHWBXSA-N 0 0 249.358 1.479 10 30 BDEERN N#Cc1cccc(C2(C(=O)[O-])CC[NH2+]CC2)c1 ZINC000675078988 538517696 /nfs/dbraw/zinc/51/76/96/538517696.db2.gz DBWRDQXIEBJULV-UHFFFAOYSA-N 0 0 230.267 1.264 10 30 BDEERN C#Cc1cccc(NC(=O)CC(=O)OC)c1 ZINC000675079236 538518153 /nfs/dbraw/zinc/51/81/53/538518153.db2.gz RVSOMHURJQCRKS-UHFFFAOYSA-N 0 0 217.224 1.170 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]1(C)CC(C)(C)OC ZINC000084324831 538532210 /nfs/dbraw/zinc/53/22/10/538532210.db2.gz XOGJBZVLCHJXPD-KWQFWETISA-N 0 0 216.277 1.522 10 30 BDEERN CC(C)(C)NC(=O)C#CBr ZINC000034549306 356702541 /nfs/dbraw/zinc/70/25/41/356702541.db2.gz ARRKLEQNBVXAHC-UHFFFAOYSA-N 0 0 204.067 1.257 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@H](CC)C2 ZINC000084324694 538530055 /nfs/dbraw/zinc/53/00/55/538530055.db2.gz ZBLXHRDNKVCZOH-WCABBAIRSA-N 0 0 214.261 1.276 10 30 BDEERN CCCCCC(=O)C(C#N)S(C)(=O)=O ZINC000088300614 538572553 /nfs/dbraw/zinc/57/25/53/538572553.db2.gz AIAYVDZKVLUWPB-VIFPVBQESA-N 0 0 217.290 1.073 10 30 BDEERN CCc1nn(CCCC#N)c(CC)c1N ZINC000132675180 538600851 /nfs/dbraw/zinc/60/08/51/538600851.db2.gz AOQBYICYERXTMW-UHFFFAOYSA-N 0 0 206.293 1.894 10 30 BDEERN C=C(Cl)CN1CCO[C@H]2CCC[C@@H]21 ZINC000054343797 363566884 /nfs/dbraw/zinc/56/68/84/363566884.db2.gz UTVMBXFFEYTUJR-UWVGGRQHSA-N 0 0 201.697 1.992 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000385052758 356880285 /nfs/dbraw/zinc/88/02/85/356880285.db2.gz SWJQORNGCOCSHX-QWRGUYRKSA-N 0 0 238.331 1.688 10 30 BDEERN CCn1cc(CN[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000230686402 357550055 /nfs/dbraw/zinc/55/00/55/357550055.db2.gz LXLZVQDOVWOLCO-VXGBXAGGSA-N 0 0 218.304 1.685 10 30 BDEERN C[C@@H](C#N)N1CCN(c2cc(C3CC3)[nH]n2)CC1 ZINC000189647781 357651802 /nfs/dbraw/zinc/65/18/02/357651802.db2.gz VMIBCHSMPALNGG-JTQLQIEISA-N 0 0 245.330 1.321 10 30 BDEERN CCCN(CC)C[C@]1(C#N)C[C@@H]1S(C)(=O)=O ZINC000685948413 538890987 /nfs/dbraw/zinc/89/09/87/538890987.db2.gz MWKZAYXKIXRCNG-WDEREUQCSA-N 0 0 244.360 1.045 10 30 BDEERN CC(C)COCCN1CCCC[C@H]1/C(N)=N/O ZINC000232658108 357682075 /nfs/dbraw/zinc/68/20/75/357682075.db2.gz ZEMNHNCYYYJYJD-NSHDSACASA-N 0 0 243.351 1.260 10 30 BDEERN C[C@H](C#N)N1CCC[C@](O)(C(F)(F)F)CC1 ZINC000304642089 134238068 /nfs/dbraw/zinc/23/80/68/134238068.db2.gz XABLYCRJTMFWQB-RKDXNWHRSA-N 0 0 236.237 1.678 10 30 BDEERN C#CC[C@H](C)NC(=O)c1cnccc1Cl ZINC000160739949 357987457 /nfs/dbraw/zinc/98/74/57/357987457.db2.gz DOBNQNOSQCBZRH-QMMMGPOBSA-N 0 0 222.675 1.877 10 30 BDEERN N#Cc1c(=O)c2cccnc2n2ccccc12 ZINC000035576605 358003631 /nfs/dbraw/zinc/00/36/31/358003631.db2.gz MNRUMHMXZDQIMB-UHFFFAOYSA-N 0 0 221.219 1.719 10 30 BDEERN Cc1ccc(CC(=O)N[C@H](C)C#N)cc1C ZINC000052215574 358152335 /nfs/dbraw/zinc/15/23/35/358152335.db2.gz FAICRDRKKPEGIF-LLVKDONJSA-N 0 0 216.284 1.874 10 30 BDEERN C=C[C@@H](O)c1ccc(OCOC)c(OC)c1 ZINC000584613377 358277511 /nfs/dbraw/zinc/27/75/11/358277511.db2.gz MQXIDQTZHHKQBJ-SNVBAGLBSA-N 0 0 224.256 1.897 10 30 BDEERN C=CCOC(=O)NCNC(=O)OC(C)(C)C ZINC000584591645 358249472 /nfs/dbraw/zinc/24/94/72/358249472.db2.gz PPOPVASZMQRWJL-UHFFFAOYSA-N 0 0 230.264 1.381 10 30 BDEERN Cc1cc(C#N)cc(C(=O)NCC2CC2)c1N ZINC000584592746 358250889 /nfs/dbraw/zinc/25/08/89/358250889.db2.gz SWOAIUNIDDJFTM-UHFFFAOYSA-N 0 0 229.283 1.589 10 30 BDEERN C=C[C@H](O)c1nc(C(=O)OCC)cs1 ZINC000584602877 358260505 /nfs/dbraw/zinc/26/05/05/358260505.db2.gz ADKCNYHBSNVVCD-ZETCQYMHSA-N 0 0 213.258 1.539 10 30 BDEERN CCOC(=O)C(=O)C#Cc1cccc(F)c1 ZINC000584604590 358263848 /nfs/dbraw/zinc/26/38/48/358263848.db2.gz YIMPLVJEEBTEBC-UHFFFAOYSA-N 0 0 220.199 1.309 10 30 BDEERN C[Si](C)(C)C#Cc1cccc(CO)n1 ZINC000584609485 358271293 /nfs/dbraw/zinc/27/12/93/358271293.db2.gz UPIQJOPPPQRMSU-UHFFFAOYSA-N 0 0 205.333 1.803 10 30 BDEERN CCOC(=O)[C@H](C)C(=O)C=C(C)OC ZINC000584609984 358272048 /nfs/dbraw/zinc/27/20/48/358272048.db2.gz AAUKBWVOVWWXFF-HYDMIIDASA-N 0 0 200.234 1.305 10 30 BDEERN CCCOC=CC(=O)[C@@H](C)C(=O)OC ZINC000584610289 358273009 /nfs/dbraw/zinc/27/30/09/358273009.db2.gz XVURCYCTVOSVDK-WVXIBAHESA-N 0 0 200.234 1.305 10 30 BDEERN Cc1cc2c(c(C)c1)NC(=O)[C@]2(O)CC#N ZINC000584610939 358274662 /nfs/dbraw/zinc/27/46/62/358274662.db2.gz KZQVQHZHQNUSTH-LBPRGKRZSA-N 0 0 216.240 1.357 10 30 BDEERN O=CC[C@@H](/C=C/c1ccco1)C[N+](=O)[O-] ZINC000584611056 358275084 /nfs/dbraw/zinc/27/50/84/358275084.db2.gz MCYSURDASDAIGR-CDAZIORVSA-N 0 0 209.201 1.775 10 30 BDEERN C[C@@H](CO)Nc1ccc2c(C#N)nccc2c1 ZINC000584619781 358286266 /nfs/dbraw/zinc/28/62/66/358286266.db2.gz ASNQMHWPEXGAIT-VIFPVBQESA-N 0 0 227.267 1.899 10 30 BDEERN CC(=O)/C=C1/c2ccccc2C(=O)N1O ZINC000584625041 358293844 /nfs/dbraw/zinc/29/38/44/358293844.db2.gz AAOHSDSYKQNYOR-POHAHGRESA-N 0 0 203.197 1.462 10 30 BDEERN O=S(=O)(/N=C/c1ccco1)c1ccccn1 ZINC000584652050 358307247 /nfs/dbraw/zinc/30/72/47/358307247.db2.gz AHUHYWQMRPZJHY-XYOKQWHBSA-N 0 0 236.252 1.482 10 30 BDEERN C[C@](O)(C#C[Si](C)(C)C)[C@H]1COC(C)(C)O1 ZINC000584659197 358311080 /nfs/dbraw/zinc/31/10/80/358311080.db2.gz XHVZCIFMBRCIIW-PWSUYJOCSA-N 0 0 242.391 1.770 10 30 BDEERN CCCc1cc(C(=O)NCC#N)c(=O)[nH]c1CC ZINC000584632928 358316016 /nfs/dbraw/zinc/31/60/16/358316016.db2.gz RCYLBDGMSBLQAY-UHFFFAOYSA-N 0 0 247.298 1.555 10 30 BDEERN C=CCCCONC(=O)C[C@@H](O)C(=C)C ZINC000584632736 358316436 /nfs/dbraw/zinc/31/64/36/358316436.db2.gz VOOLKIDKBQECHY-SNVBAGLBSA-N 0 0 213.277 1.328 10 30 BDEERN CC[C@@]1(C#N)CCN(c2ccnc(N)c2)C1=O ZINC000584633953 358317431 /nfs/dbraw/zinc/31/74/31/358317431.db2.gz SUUVFPKZFLMNMB-LBPRGKRZSA-N 0 0 230.271 1.151 10 30 BDEERN CN=CNc1no[n+]([O-])c1-c1ccccc1 ZINC000584635700 358319921 /nfs/dbraw/zinc/31/99/21/358319921.db2.gz CIMYQJBXTIJDJT-UHFFFAOYSA-N 0 0 218.216 1.045 10 30 BDEERN O=CC[C@@H](C[N+](=O)[O-])c1ccc(O)cc1 ZINC000584636018 358320584 /nfs/dbraw/zinc/32/05/84/358320584.db2.gz QLSISNAUPNVIMW-VIFPVBQESA-N 0 0 209.201 1.342 10 30 BDEERN C=CC[C@H](C)[C@H](C(C)C)S(N)(=O)=O ZINC000584639986 358325543 /nfs/dbraw/zinc/32/55/43/358325543.db2.gz AFQTTWOWBXQKFE-IUCAKERBSA-N 0 0 205.323 1.512 10 30 BDEERN CNc1ccc2ncnc3c2c1C(=O)C=C3 ZINC000584640356 358326356 /nfs/dbraw/zinc/32/63/56/358326356.db2.gz RECMLYSMANHZHA-UHFFFAOYSA-N 0 0 211.224 1.881 10 30 BDEERN C#CCOCCC(=O)N[C@@H]1COc2ccccc21 ZINC000124591237 358519543 /nfs/dbraw/zinc/51/95/43/358519543.db2.gz GKPHHJNUEKEHQU-GFCCVEGCSA-N 0 0 245.278 1.276 10 30 BDEERN C=CCNC(=O)N[C@H]1CCOc2ccccc21 ZINC000045112594 358558913 /nfs/dbraw/zinc/55/89/13/358558913.db2.gz GGHJFULDUZCKEK-NSHDSACASA-N 0 0 232.283 1.995 10 30 BDEERN Cc1nnccc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000611076512 358588651 /nfs/dbraw/zinc/58/86/51/358588651.db2.gz CGOYEERLRLFIAL-MWLCHTKSSA-N 0 0 230.271 1.207 10 30 BDEERN CC(C)(C)OCCN1CCCC[C@@H]1/C(N)=N/O ZINC000133094877 358744898 /nfs/dbraw/zinc/74/48/98/358744898.db2.gz SHCLZVRJACNKRR-SNVBAGLBSA-N 0 0 243.351 1.402 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N1CCn2ccnc2C1 ZINC000136246099 358869770 /nfs/dbraw/zinc/86/97/70/358869770.db2.gz HDQHIOJCZUDUHU-LBPRGKRZSA-N 0 0 232.287 1.165 10 30 BDEERN N#Cc1ccc(CN[C@H]2CCC[C@H]2C#N)o1 ZINC000135529334 358843138 /nfs/dbraw/zinc/84/31/38/358843138.db2.gz JOMBQIZCOZYUJM-CABZTGNLSA-N 0 0 215.256 1.933 10 30 BDEERN CC[C@@H](S)C(=O)N[C@@H]1CCCSC1 ZINC000306158895 358953059 /nfs/dbraw/zinc/95/30/59/358953059.db2.gz DSIZJOLPGUEVCX-HTQZYQBOSA-N 0 0 219.375 1.707 10 30 BDEERN CN(C)c1ncc(CN[C@H]2CCC[C@H]2C#N)n1C ZINC000070144173 359043438 /nfs/dbraw/zinc/04/34/38/359043438.db2.gz MQEZCLLGIMXGNH-JQWIXIFHSA-N 0 0 247.346 1.268 10 30 BDEERN C[C@@H](O)CNc1c(Cl)nsc1C#N ZINC000306178240 358987515 /nfs/dbraw/zinc/98/75/15/358987515.db2.gz PKMWQIVUANDKQJ-SCSAIBSYSA-N 0 0 217.681 1.461 10 30 BDEERN C[C@@H]1CC[C@H](C)CN1C(=O)C#CBr ZINC000306203232 359292199 /nfs/dbraw/zinc/29/21/99/359292199.db2.gz XKAXGXZRRIGKBY-DTWKUNHWSA-N 0 0 244.132 1.989 10 30 BDEERN Cc1cc(Cl)cc(CNCC#N)c1O ZINC000306218165 359335760 /nfs/dbraw/zinc/33/57/60/359335760.db2.gz LHFZDNWPLHLSBN-UHFFFAOYSA-N 0 0 210.664 1.967 10 30 BDEERN CSC1([C@@H](O)[C@]2(C#N)CCOC2)CC1 ZINC000306224128 359348006 /nfs/dbraw/zinc/34/80/06/359348006.db2.gz SXRFZTRZXBBEPW-IUCAKERBSA-N 0 0 213.302 1.173 10 30 BDEERN N#CC[C@@]1(O)CCO[C@@H](C(F)(F)F)C1 ZINC000306245691 359429954 /nfs/dbraw/zinc/42/99/54/359429954.db2.gz UZKUKMPPMMJHIV-RNFRBKRXSA-N 0 0 209.167 1.372 10 30 BDEERN COCC#CCN[C@H](C)c1csc(C)n1 ZINC000308932529 491140588 /nfs/dbraw/zinc/14/05/88/491140588.db2.gz JWTUGCCCHDPSQQ-SECBINFHSA-N 0 0 224.329 1.752 10 30 BDEERN C=CCNc1cn[nH]c(=O)c1Br ZINC000001931274 359512260 /nfs/dbraw/zinc/51/22/60/359512260.db2.gz DFAVNYQKTUTSIQ-UHFFFAOYSA-N 0 0 230.065 1.130 10 30 BDEERN C#CCONc1cc(Cl)nnc1Cl ZINC000306339933 359644047 /nfs/dbraw/zinc/64/40/47/359644047.db2.gz YGQBJROTJUCLGY-UHFFFAOYSA-N 0 0 218.043 1.760 10 30 BDEERN C#C[C@@H](C)Nc1nc(C)ncc1Br ZINC000306350660 359679047 /nfs/dbraw/zinc/67/90/47/359679047.db2.gz VYKAAFHCFSVGSU-ZCFIWIBFSA-N 0 0 240.104 1.981 10 30 BDEERN O=C(C#CBr)N1CC[C@@H]2CCC[C@H]21 ZINC000306411904 359820397 /nfs/dbraw/zinc/82/03/97/359820397.db2.gz PKBLLSTXUKANSM-DTWKUNHWSA-N 0 0 242.116 1.743 10 30 BDEERN CC[C@@H](S)C(=O)N1CCC[C@H](C)C1 ZINC000306433454 359940190 /nfs/dbraw/zinc/94/01/90/359940190.db2.gz WVNNWDNXHNGZOD-DTWKUNHWSA-N 0 0 201.335 1.953 10 30 BDEERN C[C@@](Br)(C#N)[C@@H]1CCCO1 ZINC000306441476 360007987 /nfs/dbraw/zinc/00/79/87/360007987.db2.gz SWQPLTSRGDMORZ-NKWVEPMBSA-N 0 0 204.067 1.843 10 30 BDEERN CC1(CNC(=O)C#CBr)CC1 ZINC000306459414 360057112 /nfs/dbraw/zinc/05/71/12/360057112.db2.gz GNKUVQIGWMYEDV-UHFFFAOYSA-N 0 0 216.078 1.259 10 30 BDEERN CC[C@H](C)[C@@]1(C=O)CCS(=O)(=O)C1 ZINC000306476920 360112818 /nfs/dbraw/zinc/11/28/18/360112818.db2.gz YOBVVZDOBSIACP-DTWKUNHWSA-N 0 0 204.291 1.036 10 30 BDEERN C[C@H]1SCC[C@@H]1NC(=O)C#CBr ZINC000306494940 360216063 /nfs/dbraw/zinc/21/60/63/360216063.db2.gz ZCUPFBNIFOWTSL-RQJHMYQMSA-N 0 0 248.145 1.352 10 30 BDEERN O=C[C@@H](O)c1ccsc1C(F)(F)F ZINC000306545750 360414235 /nfs/dbraw/zinc/41/42/35/360414235.db2.gz AYGBSOBHOZJUIY-RXMQYKEDSA-N 0 0 210.176 1.999 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)CCS)CS1 ZINC000306573869 360463107 /nfs/dbraw/zinc/46/31/07/360463107.db2.gz IKXTVDJPFSBXRD-RNFRBKRXSA-N 0 0 205.348 1.317 10 30 BDEERN N#C[C@H](CO)c1ncc2sccc2n1 ZINC000306577852 360466278 /nfs/dbraw/zinc/46/62/78/360466278.db2.gz LTSBHUJKRQLMME-ZCFIWIBFSA-N 0 0 205.242 1.291 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1[C@@H](C)C1(F)F ZINC000306604662 360531132 /nfs/dbraw/zinc/53/11/32/360531132.db2.gz OSSSSZFVCPZGLD-PHDIDXHHSA-N 0 0 209.623 1.756 10 30 BDEERN CN(O)C(=O)c1cc(Br)c[nH]1 ZINC000306591339 360505991 /nfs/dbraw/zinc/50/59/91/360505991.db2.gz VLWSKIRUQKYYKP-UHFFFAOYSA-N 0 0 219.038 1.238 10 30 BDEERN COC(=O)c1cc(C#N)c(Cl)cc1O ZINC000306608095 360550793 /nfs/dbraw/zinc/55/07/93/360550793.db2.gz VLPGRLKPYFXHGM-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN NC(=S)N/N=C/c1ccc2[nH]ccc2c1 ZINC000072112211 181317069 /nfs/dbraw/zinc/31/70/69/181317069.db2.gz KBDIYQPJQGMTFH-AWNIVKPZSA-N 0 0 218.285 1.335 10 30 BDEERN NC(=S)N/N=C\c1ccc(Br)o1 ZINC000006132790 181318775 /nfs/dbraw/zinc/31/87/75/181318775.db2.gz HNKNESDIVDBPJC-OQFOIZHKSA-N 0 0 248.105 1.209 10 30 BDEERN N#Cc1cnc(C=O)c(OC(F)(F)F)c1 ZINC000238526329 361139577 /nfs/dbraw/zinc/13/95/77/361139577.db2.gz DJFDQFUFUSYHRV-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1cc(=O)[nH]cc1OC(F)(F)F ZINC000238684257 361179074 /nfs/dbraw/zinc/17/90/74/361179074.db2.gz BVAQVSPEZQJIAU-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#CCc1cc(=O)c(OC(F)(F)F)c[nH]1 ZINC000238685182 361179177 /nfs/dbraw/zinc/17/91/77/361179177.db2.gz GZYMCLDSIDTWBS-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1c(F)nccc1OC(F)(F)F ZINC000238601347 361163266 /nfs/dbraw/zinc/16/32/66/361163266.db2.gz MAFJUPAWHDJERM-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN O=c1c2c(ncn1CCS)CCCC2 ZINC000306626706 361289851 /nfs/dbraw/zinc/28/98/51/361289851.db2.gz ICRWICQIKRNFEQ-UHFFFAOYSA-N 0 0 210.302 1.052 10 30 BDEERN N#CCc1cc(OC(F)(F)F)c[nH]c1=O ZINC000238709437 361365061 /nfs/dbraw/zinc/36/50/61/361365061.db2.gz AHPBKBXOLMRSGH-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#CCc1cc[nH]c(=O)c1OC(F)(F)F ZINC000238710413 361365253 /nfs/dbraw/zinc/36/52/53/361365253.db2.gz OJYBLTACCLGVGR-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN CCOc1ccncc1C#CC(=O)OC ZINC000306635644 361380064 /nfs/dbraw/zinc/38/00/64/361380064.db2.gz AJLSXIZZPDLATH-UHFFFAOYSA-N 0 0 205.213 1.005 10 30 BDEERN NC1=C(C(=O)C(F)(F)F)[C@@H]2CCC[C@@H]12 ZINC000083235866 181336324 /nfs/dbraw/zinc/33/63/24/181336324.db2.gz LQYATRRNTIWTSD-RFZPGFLSSA-N 0 0 205.179 1.761 10 30 BDEERN N=C1NC(=Nc2cccnc2)c2ccccc21 ZINC000040802578 181337961 /nfs/dbraw/zinc/33/79/61/181337961.db2.gz OTQIRCDQALYMRD-UHFFFAOYSA-N 0 0 222.251 1.879 10 30 BDEERN O=C1c2ccccc2CCN1C[C@@H]1CO1 ZINC000070531847 361530618 /nfs/dbraw/zinc/53/06/18/361530618.db2.gz GPUGNYOTOHIKDV-SNVBAGLBSA-N 0 0 203.241 1.084 10 30 BDEERN COC(=O)CNc1ccc(C#N)c(Cl)c1 ZINC000036963040 361584132 /nfs/dbraw/zinc/58/41/32/361584132.db2.gz PZDVZHRELHCSOF-UHFFFAOYSA-N 0 0 224.647 1.797 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1csc(C)n1 ZINC000435676181 201281521 /nfs/dbraw/zinc/28/15/21/201281521.db2.gz ZQZZZDQJMSDOEG-UHFFFAOYSA-N 0 0 246.357 1.399 10 30 BDEERN CC#CCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000154835322 201298546 /nfs/dbraw/zinc/29/85/46/201298546.db2.gz VPXWFIAWZNAOEM-QWRGUYRKSA-N 0 0 217.268 1.351 10 30 BDEERN C#CCN(C)c1ccc(Cl)c(CO)n1 ZINC000130627791 363846611 /nfs/dbraw/zinc/84/66/11/363846611.db2.gz VHSPUVHEHLTULJ-UHFFFAOYSA-N 0 0 210.664 1.297 10 30 BDEERN N#Cc1cccc(NCC[C@@H]2CCCO2)n1 ZINC000080117423 370727313 /nfs/dbraw/zinc/72/73/13/370727313.db2.gz VNHCXZMPUFLZMY-NSHDSACASA-N 0 0 217.272 1.934 10 30 BDEERN N#Cc1c(N)ncc2c1CCC(F)(F)C2 ZINC000675063789 541465072 /nfs/dbraw/zinc/46/50/72/541465072.db2.gz OWLXSFLYMPMIOA-UHFFFAOYSA-N 0 0 209.199 1.659 10 30 BDEERN C=C1CN(c2nc3sccn3c2C=O)C1 ZINC000675064911 541466821 /nfs/dbraw/zinc/46/68/21/541466821.db2.gz WMVJAKYGTLZIQQ-UHFFFAOYSA-N 0 0 219.269 1.585 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@@]1(C)COCC ZINC000230081278 541500540 /nfs/dbraw/zinc/50/05/40/541500540.db2.gz JLGPHDGTDFSWJW-RYUDHWBXSA-N 0 0 230.304 1.914 10 30 BDEERN CCOC[C@]1(C)O[C@]1(CC)C(=O)OCC ZINC000230081260 541500631 /nfs/dbraw/zinc/50/06/31/541500631.db2.gz UFRHTZFGLSNBEG-WDEREUQCSA-N 0 0 216.277 1.524 10 30 BDEERN C[C@@H](NC(=O)c1cc(C#N)cn1C)[C@H]1CCCO1 ZINC000081011205 370838642 /nfs/dbraw/zinc/83/86/42/370838642.db2.gz NXMANBSSFYYQDV-BXKDBHETSA-N 0 0 247.298 1.194 10 30 BDEERN C[C@H](C#N)NC(=O)CCc1ccccc1F ZINC000068926026 370861276 /nfs/dbraw/zinc/86/12/76/370861276.db2.gz BWPNNKNKWBXQCD-SECBINFHSA-N 0 0 220.247 1.787 10 30 BDEERN CN(C1=CC(=O)CC1)[C@@H]1CCCC[C@H]1O ZINC000252930446 368166705 /nfs/dbraw/zinc/16/67/05/368166705.db2.gz TYMQEOYHQCFJOE-VXGBXAGGSA-N 0 0 209.289 1.469 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000164210272 202895562 /nfs/dbraw/zinc/89/55/62/202895562.db2.gz GAGQTYMHCIMHOQ-DBIOUOCHSA-N 0 0 222.288 1.220 10 30 BDEERN CC(=O)O[C@H](C#N)c1cccc([N+](=O)[O-])c1 ZINC000001731715 368691214 /nfs/dbraw/zinc/69/12/14/368691214.db2.gz ARCMTJVHTRNBFI-SNVBAGLBSA-N 0 0 220.184 1.723 10 30 BDEERN C[C@H]1CCC[C@@H](S(=O)(=O)CC#N)C1 ZINC000054692321 369088611 /nfs/dbraw/zinc/08/86/11/369088611.db2.gz VGFMVSXNEKIHEW-DTWKUNHWSA-N 0 0 201.291 1.503 10 30 BDEERN C[C@@H]1CCC[C@@H](C)N1NC(=O)CS ZINC000215163639 369118944 /nfs/dbraw/zinc/11/89/44/369118944.db2.gz HLZQSEXVXONJGZ-HTQZYQBOSA-N 0 0 202.323 1.210 10 30 BDEERN C=CCCOCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000155459972 326196484 /nfs/dbraw/zinc/19/64/84/326196484.db2.gz DLDSPWVSUBSUEI-WDEREUQCSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000230063955 369418639 /nfs/dbraw/zinc/41/86/39/369418639.db2.gz JIZDTXRFPBHGAC-IEBDPFPHSA-N 0 0 206.289 1.841 10 30 BDEERN N#Cc1cncnc1NCC[C@@H]1CCCO1 ZINC000304476648 369518611 /nfs/dbraw/zinc/51/86/11/369518611.db2.gz LAFLAWPRBBOBAA-JTQLQIEISA-N 0 0 218.260 1.329 10 30 BDEERN COC[C@H](C)C[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000251133531 369679676 /nfs/dbraw/zinc/67/96/76/369679676.db2.gz UTUIASWCCCAEIQ-GRYCIOLGSA-N 0 0 210.321 1.941 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000251219666 369738217 /nfs/dbraw/zinc/73/82/17/369738217.db2.gz XKKIJRBVFWQSBB-OPRDCNLKSA-N 0 0 210.277 1.077 10 30 BDEERN N#Cc1cn(CCF)nc1-c1ccncc1 ZINC000409441688 369978300 /nfs/dbraw/zinc/97/83/00/369978300.db2.gz ZKBPCAHIUXEXGA-UHFFFAOYSA-N 0 0 216.219 1.786 10 30 BDEERN CCC1=[N+]([O-])[C@](C)(C(C)=O)N(O)C1(C)C ZINC000225400254 370526828 /nfs/dbraw/zinc/52/68/28/370526828.db2.gz WDEWASADJGDERJ-JTQLQIEISA-N 0 0 215.273 1.028 10 30 BDEERN COc1ccc(O)c(/C=N/CCS)c1 ZINC000389050953 371107876 /nfs/dbraw/zinc/10/78/76/371107876.db2.gz IDIHQVBOUCAOAX-YRNVUSSQSA-N 0 0 211.286 1.750 10 30 BDEERN CCc1nnc(CN[C@H]2CCC[C@H]2C#N)s1 ZINC000391889853 371349901 /nfs/dbraw/zinc/34/99/01/371349901.db2.gz CBBWNLDQJIZZKO-IUCAKERBSA-N 0 0 236.344 1.882 10 30 BDEERN Cc1cc(N2CCC(O)CC2)c(C#N)c(C)n1 ZINC000156539731 371442630 /nfs/dbraw/zinc/44/26/30/371442630.db2.gz MQLGBUOPBUWCIS-UHFFFAOYSA-N 0 0 231.299 1.531 10 30 BDEERN Cc1cc(N2CCO[C@@H](C)C2)c(C#N)c(C)n1 ZINC000156541053 371447323 /nfs/dbraw/zinc/44/73/23/371447323.db2.gz BFDLLYMKRGQKDM-JTQLQIEISA-N 0 0 231.299 1.795 10 30 BDEERN CC#CCCNC(=O)C(C)(C)Br ZINC000162882034 371875374 /nfs/dbraw/zinc/87/53/74/371875374.db2.gz AYNRIGKSJNSKPK-UHFFFAOYSA-N 0 0 232.121 1.690 10 30 BDEERN C[C@@H](C#N)c1ccc(S(N)(=O)=O)c(F)c1 ZINC000162883431 371875473 /nfs/dbraw/zinc/87/54/73/371875473.db2.gz PTXXGCLRTUYYCO-LURJTMIESA-N 0 0 228.248 1.100 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ncccc1N ZINC000132676784 371892289 /nfs/dbraw/zinc/89/22/89/371892289.db2.gz AGNYWWBNCRCQQH-WCBMZHEXSA-N 0 0 230.271 1.086 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ncccc1N ZINC000132676607 371892438 /nfs/dbraw/zinc/89/24/38/371892438.db2.gz AGNYWWBNCRCQQH-SCZZXKLOSA-N 0 0 230.271 1.086 10 30 BDEERN C#CC(=O)[C@@H]1SCCS[C@H]1CC ZINC000228080681 371986626 /nfs/dbraw/zinc/98/66/26/371986626.db2.gz CMWVOPWXDAKPTR-IUCAKERBSA-N 0 0 200.328 1.816 10 30 BDEERN Cc1cc(Br)c(O)c(/C=N/N)c1 ZINC000306147663 371988282 /nfs/dbraw/zinc/98/82/82/371988282.db2.gz ANGOCTQFLWRCMA-NYYWCZLTSA-N 0 0 229.077 1.756 10 30 BDEERN C#CCNC(=O)C[C@@H]1CC1(Cl)Cl ZINC000306583151 372040783 /nfs/dbraw/zinc/04/07/83/372040783.db2.gz CTUSNVLIJZFDDK-ZCFIWIBFSA-N 0 0 206.072 1.320 10 30 BDEERN C[C@]1(NC(=O)C#CBr)CCCOC1 ZINC000306601432 372045063 /nfs/dbraw/zinc/04/50/63/372045063.db2.gz AYKLGUNFQJWZKA-VIFPVBQESA-N 0 0 246.104 1.028 10 30 BDEERN N#CCOc1c(N)cccc1Br ZINC000133470678 372056734 /nfs/dbraw/zinc/05/67/34/372056734.db2.gz AEHANXCYTJYIAH-UHFFFAOYSA-N 0 0 227.061 1.934 10 30 BDEERN O=C(/C=N\N1CCOCC1)c1ccccc1 ZINC000083325836 181850276 /nfs/dbraw/zinc/85/02/76/181850276.db2.gz LWBDLDRSUCFTEB-RAXLEYEMSA-N 0 0 218.256 1.187 10 30 BDEERN CC[C@@H](S)C(=O)N1CCS[C@@H](C)C1 ZINC000306350565 372012270 /nfs/dbraw/zinc/01/22/70/372012270.db2.gz VNLYAIBBIFWKOS-JGVFFNPUSA-N 0 0 219.375 1.659 10 30 BDEERN C[C@@H]1Cc2c(ncn2C[C@H]2CO2)C[C@@H]1C ZINC000307103636 372086542 /nfs/dbraw/zinc/08/65/42/372086542.db2.gz ARJTVJQZSSLGIR-AEJSXWLSSA-N 0 0 206.289 1.653 10 30 BDEERN C#CCCNc1ncnc(Cl)c1C=O ZINC000229302311 372138994 /nfs/dbraw/zinc/13/89/94/372138994.db2.gz BBDWVPOKZFMQEI-UHFFFAOYSA-N 0 0 209.636 1.378 10 30 BDEERN CCC(=O)[C@H](C)n1cnc(C#N)c1C#N ZINC000164675045 372182846 /nfs/dbraw/zinc/18/28/46/372182846.db2.gz STECMTGEWHJTBF-ZETCQYMHSA-N 0 0 202.217 1.167 10 30 BDEERN O=C(CS)Nc1ccc(F)c(F)c1F ZINC000084844382 182006741 /nfs/dbraw/zinc/00/67/41/182006741.db2.gz DWWCZTFFZIHUSK-UHFFFAOYSA-N 0 0 221.203 1.972 10 30 BDEERN COc1cc(CC#N)c(C)cc1[N+](=O)[O-] ZINC000141359415 372931561 /nfs/dbraw/zinc/93/15/61/372931561.db2.gz ZCFAFYVXMIZYTI-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN Cc1cc(=O)c2cc(F)ccc2n1CC#N ZINC000040174221 373114000 /nfs/dbraw/zinc/11/40/00/373114000.db2.gz AENMINYBMAIKDW-UHFFFAOYSA-N 0 0 216.215 1.973 10 30 BDEERN O=C(NC1CC1)c1ccccc1C#CCCO ZINC000037567005 182101239 /nfs/dbraw/zinc/10/12/39/182101239.db2.gz DOIFJYZHMLOVJM-UHFFFAOYSA-N 0 0 229.279 1.313 10 30 BDEERN O=C(NC1CC1)c1cc(C#CCO)ccc1F ZINC000037568565 182100235 /nfs/dbraw/zinc/10/02/35/182100235.db2.gz YLWJZVOGTPWHHX-UHFFFAOYSA-N 0 0 233.242 1.062 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H](C)C(C)C ZINC000188200089 205825973 /nfs/dbraw/zinc/82/59/73/205825973.db2.gz VVOCJVXYJFYAPH-SECBINFHSA-N 0 0 205.323 1.526 10 30 BDEERN Cc1nn([C@@H](C)C/C(N)=N/O)cc1Cl ZINC000070689505 374176900 /nfs/dbraw/zinc/17/69/00/374176900.db2.gz AKWWGPBYHVJBMW-YFKPBYRVSA-N 0 0 216.672 1.542 10 30 BDEERN O=C(NCc1cccc(C#CCO)c1)C1CCC1 ZINC000049588152 182253248 /nfs/dbraw/zinc/25/32/48/182253248.db2.gz JXQHLJIQTXOEDQ-UHFFFAOYSA-N 0 0 243.306 1.447 10 30 BDEERN O=C(Nc1cccc(C#CCO)n1)c1ccco1 ZINC000037549514 182366344 /nfs/dbraw/zinc/36/63/44/182366344.db2.gz JGHFBMGNFNJTGQ-UHFFFAOYSA-N 0 0 242.234 1.271 10 30 BDEERN O=C[C@H]1NCCc2cc(F)cc(Cl)c21 ZINC000075736818 182857788 /nfs/dbraw/zinc/85/77/88/182857788.db2.gz WKXQGWRTHCIYRZ-SECBINFHSA-N 0 0 213.639 1.865 10 30 BDEERN OCCC#Cc1ccccc1OC[C@@H]1CCCO1 ZINC000037544130 183042306 /nfs/dbraw/zinc/04/23/06/183042306.db2.gz CBFWSWYCCUXOFS-AWEZNQCLSA-N 0 0 246.306 1.978 10 30 BDEERN OCCC#Cc1ccccc1CN1CCOCC1 ZINC000049615612 183042499 /nfs/dbraw/zinc/04/24/99/183042499.db2.gz TTXVUQVXSWNWKH-UHFFFAOYSA-N 0 0 245.322 1.253 10 30 BDEERN CCCN(CC#N)[C@@H](C)C(=O)N(CC)CC ZINC000045092534 169091158 /nfs/dbraw/zinc/09/11/58/169091158.db2.gz HEXMPDIRVRGBQV-NSHDSACASA-N 0 0 225.336 1.479 10 30 BDEERN CCCN[C@H](C#N)CN1Cc2ccccc2C1 ZINC000050912127 169283626 /nfs/dbraw/zinc/28/36/26/169283626.db2.gz RBSWPWHDFLVCKU-CQSZACIVSA-N 0 0 229.327 1.894 10 30 BDEERN CCC[C@@H](C#N)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000044808887 169342911 /nfs/dbraw/zinc/34/29/11/169342911.db2.gz SNJMMMQKGGSHNL-AXFHLTTASA-N 0 0 224.304 1.562 10 30 BDEERN CCC[C@@H](C)NC(=O)CN(CCC#N)C1CC1 ZINC000042359684 169367055 /nfs/dbraw/zinc/36/70/55/169367055.db2.gz ZFWKLGSFYBMYGV-LLVKDONJSA-N 0 0 237.347 1.669 10 30 BDEERN CCN(C(=O)C1(C#N)CCCC1)[C@@H](C)COC ZINC000044767234 169630984 /nfs/dbraw/zinc/63/09/84/169630984.db2.gz JJLNQROBBFUOAW-NSHDSACASA-N 0 0 238.331 1.954 10 30 BDEERN C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C ZINC000014722465 532983622 /nfs/dbraw/zinc/98/36/22/532983622.db2.gz WOVGAQBKTGZPTO-KBPBESRZSA-N 0 0 220.312 1.871 10 30 endogenous,in-man BDEERN C#CCC(C)(C)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000185373019 532989638 /nfs/dbraw/zinc/98/96/38/532989638.db2.gz BDJXITHNZZAKDY-CYBMUJFWSA-N 0 0 248.370 1.733 10 30 BDEERN N#CCn1c(=O)[nH]c(=S)cc1-c1ccco1 ZINC000409437457 383848463 /nfs/dbraw/zinc/84/84/63/383848463.db2.gz GYKCRFBXFMXALR-UHFFFAOYSA-N 0 0 233.252 1.316 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)NCc2ccc(C#N)cc2)O1 ZINC000127806569 383969966 /nfs/dbraw/zinc/96/99/66/383969966.db2.gz AWRIMUSPNNQJGE-GWCFXTLKSA-N 0 0 244.294 1.742 10 30 BDEERN NC(=O)CCCC[C@@H](S)CCS ZINC000003869863 384032064 /nfs/dbraw/zinc/03/20/64/384032064.db2.gz VLYUGYAKYZETRF-SSDOTTSWSA-N 0 0 207.364 1.650 10 30 endogenous,in-man BDEERN CCOc1cc(CC#N)cc(O)c1C#N ZINC000575646207 384207775 /nfs/dbraw/zinc/20/77/75/384207775.db2.gz MJIWHUXUYFOZTK-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN CC(C)(C)CS(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000080189922 134399814 /nfs/dbraw/zinc/39/98/14/134399814.db2.gz DMRGRJFFOUXRTL-UWVGGRQHSA-N 0 0 244.360 1.644 10 30 BDEERN Cc1cc(N2CC[C@H](CO)C2)c(C#N)c(C)n1 ZINC000157619775 384229755 /nfs/dbraw/zinc/22/97/55/384229755.db2.gz BJFIMXFNKMFQGH-NSHDSACASA-N 0 0 231.299 1.389 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ncccc1C#N ZINC000134559576 384356273 /nfs/dbraw/zinc/35/62/73/384356273.db2.gz KLMWSWMAADERAZ-WPRPVWTQSA-N 0 0 203.245 1.543 10 30 BDEERN C=C(CC)CNC(=O)[C@@]1(OCC)CCOC1 ZINC000401972028 384358626 /nfs/dbraw/zinc/35/86/26/384358626.db2.gz BGSFFXMDGZJBBV-GFCCVEGCSA-N 0 0 227.304 1.264 10 30 BDEERN CC(C)C(=O)N[C@@H]1CCCN(CCC#N)C1 ZINC000101554071 384443562 /nfs/dbraw/zinc/44/35/62/384443562.db2.gz VGYOPRJTIWQJFG-LLVKDONJSA-N 0 0 223.320 1.137 10 30 BDEERN Cc1cc(-n2cnc(C#N)n2)c(C#N)c(C)n1 ZINC000157468746 384490989 /nfs/dbraw/zinc/49/09/89/384490989.db2.gz LABNISJLSJXZEH-UHFFFAOYSA-N 0 0 224.227 1.023 10 30 BDEERN C=CCSCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000151047218 384535269 /nfs/dbraw/zinc/53/52/69/384535269.db2.gz KTWDJLCOLSOAMK-UWVGGRQHSA-N 0 0 229.345 1.589 10 30 BDEERN FC(F)(F)C(OC[C@@H]1CO1)C(F)(F)F ZINC000098210593 384604675 /nfs/dbraw/zinc/60/46/75/384604675.db2.gz ZKMJTCPJVXXILY-VKHMYHEASA-N 0 0 224.100 1.895 10 30 BDEERN Cc1ccc(C2(CC=O)OCCO2)cc1 ZINC000098179087 384598532 /nfs/dbraw/zinc/59/85/32/384598532.db2.gz CMHIVKFRCJTPBY-UHFFFAOYSA-N 0 0 206.241 1.784 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1C=O ZINC000082371697 384676417 /nfs/dbraw/zinc/67/64/17/384676417.db2.gz FHKOKOKLXKRPQB-RKDXNWHRSA-N 0 0 213.277 1.879 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1nccc(C)c1N ZINC000082287570 384660965 /nfs/dbraw/zinc/66/09/65/384660965.db2.gz FRONOXZUQARUJS-QMMMGPOBSA-N 0 0 219.244 1.143 10 30 BDEERN C=CC1CCN(Cc2nnc(CC)n2C)CC1 ZINC000171953319 384681118 /nfs/dbraw/zinc/68/11/18/384681118.db2.gz UHAUVEGSQUSSRG-UHFFFAOYSA-N 0 0 234.347 1.776 10 30 BDEERN Cc1nnsc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000087428335 384791523 /nfs/dbraw/zinc/79/15/23/384791523.db2.gz SCXXMHGFRRPIDC-YUMQZZPRSA-N 0 0 236.300 1.269 10 30 BDEERN Cc1nnc(N[C@H]2CCC[C@H]2C#N)nc1C ZINC000309884030 384893046 /nfs/dbraw/zinc/89/30/46/384893046.db2.gz XFIFZOZNGKVBAW-UWVGGRQHSA-N 0 0 217.276 1.593 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000245693899 384907228 /nfs/dbraw/zinc/90/72/28/384907228.db2.gz AYMGGSYWIQJQQY-GMTAPVOTSA-N 0 0 238.331 1.951 10 30 BDEERN C=CC[C@H](CO)Nc1cc(C#N)ccc1[N+](=O)[O-] ZINC000302199926 384978979 /nfs/dbraw/zinc/97/89/79/384978979.db2.gz GUEGIMBGXAZVLV-SNVBAGLBSA-N 0 0 247.254 1.815 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(F)c1C#N ZINC000189100609 385096834 /nfs/dbraw/zinc/09/68/34/385096834.db2.gz UNCIYMRZXCRCDU-HQJQHLMTSA-N 0 0 218.231 1.836 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000296203068 385097715 /nfs/dbraw/zinc/09/77/15/385097715.db2.gz VLYFZYGPULQTQS-PELKAZGASA-N 0 0 248.282 1.445 10 30 BDEERN C[C@H]1CC[C@H](CO)CN1c1ncccc1C#N ZINC000119352516 385159979 /nfs/dbraw/zinc/15/99/79/385159979.db2.gz PZBRFENRZUDWIG-QWRGUYRKSA-N 0 0 231.299 1.550 10 30 BDEERN C[C@]1(F)CCN(c2cnc(C#N)cn2)C1 ZINC000408048653 385177425 /nfs/dbraw/zinc/17/74/25/385177425.db2.gz ZFMPLAKPKCBYCJ-JTQLQIEISA-N 0 0 206.224 1.287 10 30 BDEERN C=CCN(CCO)c1cccc(F)c1[N+](=O)[O-] ZINC000157703298 385256993 /nfs/dbraw/zinc/25/69/93/385256993.db2.gz LUGYMPNKKJDQRS-UHFFFAOYSA-N 0 0 240.234 1.719 10 30 BDEERN C#CCN1C[C@@H](O)C[C@H]1c1cc(F)ccc1F ZINC000246821969 385241834 /nfs/dbraw/zinc/24/18/34/385241834.db2.gz UJIVHOVBMFJTQO-GWCFXTLKSA-N 0 0 237.249 1.706 10 30 BDEERN C[C@H](C[C@H]1CCCO1)NC(=O)C(C)(C)C#N ZINC000407987841 385302687 /nfs/dbraw/zinc/30/26/87/385302687.db2.gz RQCDRRQMOBYLDX-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@]1(c2ccc(F)cn2)CC(=O)C=CO1 ZINC000156475745 385454169 /nfs/dbraw/zinc/45/41/69/385454169.db2.gz MKIYIJNQXPWTKG-LLVKDONJSA-N 0 0 207.204 1.939 10 30 BDEERN N#Cc1cccc(-n2nc3cccnc3c2N)c1 ZINC000584598919 385465949 /nfs/dbraw/zinc/46/59/49/385465949.db2.gz VNKQNENITRDVRC-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN COc1cc([C@H]2CO2)ccc1S(C)(=O)=O ZINC000156611570 385460610 /nfs/dbraw/zinc/46/06/10/385460610.db2.gz KPDGKMPAAXQGCK-SECBINFHSA-N 0 0 228.269 1.170 10 30 BDEERN COc1c(F)cc([N+](=O)[O-])cc1CC#N ZINC000257990100 385521955 /nfs/dbraw/zinc/52/19/55/385521955.db2.gz GALFBOLKIUBLPC-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN CCOC(=O)Cc1cc(F)c(OC)c(C#N)c1 ZINC000259948556 385613325 /nfs/dbraw/zinc/61/33/25/385613325.db2.gz ACNQLXBDDWKARQ-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN Cn1cc(CN[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000054826273 385665513 /nfs/dbraw/zinc/66/55/13/385665513.db2.gz CJHJSVPHRKNBQN-GHMZBOCLSA-N 0 0 204.277 1.202 10 30 BDEERN C[C@@H]1CCC[C@H](NS(=O)(=O)CCC#N)[C@@H]1C ZINC000408192214 385667740 /nfs/dbraw/zinc/66/77/40/385667740.db2.gz LVHXSVQZRLGMLH-MXWKQRLJSA-N 0 0 244.360 1.644 10 30 BDEERN C[C@@H]1CC[C@@H](NS(=O)(=O)CCC#N)C[C@@H]1C ZINC000408460707 385733428 /nfs/dbraw/zinc/73/34/28/385733428.db2.gz QMGNIMAIEIPJRJ-OUAUKWLOSA-N 0 0 244.360 1.644 10 30 BDEERN C[C@@]1(Nc2cnc(C#N)cn2)CCCOC1 ZINC000228860585 385850266 /nfs/dbraw/zinc/85/02/66/385850266.db2.gz HZEOZRPPPCMQEW-LLVKDONJSA-N 0 0 218.260 1.329 10 30 BDEERN C[C@H](C(=O)N[C@H]1CCC[C@H]1C#N)C(F)(F)F ZINC000408333989 386102838 /nfs/dbraw/zinc/10/28/38/386102838.db2.gz KJZIKAMMJPVLFA-CSMHCCOUSA-N 0 0 234.221 1.993 10 30 BDEERN N#C[C@H]1CCC[C@H]1Nc1nc(C2CC2)ns1 ZINC000393803467 386186451 /nfs/dbraw/zinc/18/64/51/386186451.db2.gz UYALMKJTVCYRJZ-RKDXNWHRSA-N 0 0 234.328 1.942 10 30 BDEERN CCOc1cc(O)c(C#N)cc1CC#N ZINC000575643576 386581611 /nfs/dbraw/zinc/58/16/11/386581611.db2.gz BFMFGHYCZZBHLB-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccco1 ZINC000061889243 386552171 /nfs/dbraw/zinc/55/21/71/386552171.db2.gz VOGVZAAEJRJICN-RKDXNWHRSA-N 0 0 204.229 1.702 10 30 BDEERN Cn1cccc1CN[C@H]1CCC[C@@H]1C#N ZINC000061890963 386552774 /nfs/dbraw/zinc/55/27/74/386552774.db2.gz NXSFPNUOCOGMOM-PWSUYJOCSA-N 0 0 203.289 1.807 10 30 BDEERN Cc1nnc([C@@H](C)n2cc(C#N)c(C)n2)o1 ZINC000408419144 386560394 /nfs/dbraw/zinc/56/03/94/386560394.db2.gz HGNHEWBOEKXUDN-SSDOTTSWSA-N 0 0 217.232 1.364 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(F)c1[N+](=O)[O-] ZINC000575344676 386708986 /nfs/dbraw/zinc/70/89/86/386708986.db2.gz HHOWGOJQEKFLBM-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1cc(OC)c(OC)cc1C#N ZINC000575344429 386691596 /nfs/dbraw/zinc/69/15/96/386691596.db2.gz GSDMORMOFWZIMD-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Nc1ccncn1 ZINC000408445582 386803426 /nfs/dbraw/zinc/80/34/26/386803426.db2.gz YNISZOUTAAEUCK-IUCAKERBSA-N 0 0 231.259 1.290 10 30 BDEERN CCOC(=O)Cc1cc(O)cc(CC)c1C#N ZINC000575386256 386947180 /nfs/dbraw/zinc/94/71/80/386947180.db2.gz JIQALEYICHLZBF-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN COC(=O)Cc1ccc(O)c(C#N)c1C(F)F ZINC000575387417 386947509 /nfs/dbraw/zinc/94/75/09/386947509.db2.gz FDESTXHFQCEODU-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCOC(=O)Cc1ccc(CC)c(C#N)c1CO ZINC000575386231 386945891 /nfs/dbraw/zinc/94/58/91/386945891.db2.gz FIVCLWUMSFJEBT-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCc1c(C#N)cc(C(=O)OC)cc1[N+](=O)[O-] ZINC000575389077 386953189 /nfs/dbraw/zinc/95/31/89/386953189.db2.gz WHLRORPXIJJJMH-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(F)c1C=O ZINC000575390036 386955082 /nfs/dbraw/zinc/95/50/82/386955082.db2.gz IQWOXQANBAEAIO-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)c1ccc(CO)c(C#N)c1C(F)F ZINC000575387744 386956132 /nfs/dbraw/zinc/95/61/32/386956132.db2.gz NHZFLVNXEGCAIF-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)Cc1cc(C(F)F)c(O)cc1C#N ZINC000575387861 386956736 /nfs/dbraw/zinc/95/67/36/386956736.db2.gz QEVUYIRCDWCHDA-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1cc(CC(=O)OC)c(C#N)c(OC)c1 ZINC000575387978 386958081 /nfs/dbraw/zinc/95/80/81/386958081.db2.gz FZCNKNCGGBLMEV-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(OC)cc1F ZINC000575390559 386961124 /nfs/dbraw/zinc/96/11/24/386961124.db2.gz XJEFYXJAZZVPSC-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)Cc1cc(OC)c(C=O)cc1C#N ZINC000575392751 386962624 /nfs/dbraw/zinc/96/26/24/386962624.db2.gz WQDLKORPZUWNHX-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)c1ccc(C=O)c([N+](=O)[O-])c1C#N ZINC000575391615 386963048 /nfs/dbraw/zinc/96/30/48/386963048.db2.gz XTSSAMGRVQMQDE-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)c1c(C#N)c(C=O)ccc1[N+](=O)[O-] ZINC000575391627 386964683 /nfs/dbraw/zinc/96/46/83/386964683.db2.gz YLDNKIITTWZRKR-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(C=O)c1C#N ZINC000575392449 386966493 /nfs/dbraw/zinc/96/64/93/386966493.db2.gz DFZYCNVTTYBLPJ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)c1cc(OC)cc(C#N)c1[N+](=O)[O-] ZINC000575393664 386979345 /nfs/dbraw/zinc/97/93/45/386979345.db2.gz MKENHZVTTDEVFZ-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(C)c1[N+](=O)[O-] ZINC000575394132 386992024 /nfs/dbraw/zinc/99/20/24/386992024.db2.gz DVLFNOXIIGMRJJ-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c([N+](=O)[O-])c1C ZINC000575395231 386997121 /nfs/dbraw/zinc/99/71/21/386997121.db2.gz YXNUHBSTSKYCQB-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)c1cc(C#N)c(CO)cc1CC ZINC000575386419 386948852 /nfs/dbraw/zinc/94/88/52/386948852.db2.gz USKGOKPURWIZSO-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C=O)cc(CC(=O)OC)c1C#N ZINC000575387532 386949368 /nfs/dbraw/zinc/94/93/68/386949368.db2.gz DKGISGNKCBPZHM-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN C#C[C@H](O)c1ccc(N)c(Br)c1 ZINC000575461297 387030599 /nfs/dbraw/zinc/03/05/99/387030599.db2.gz XJRJAFKAFCTLJU-VIFPVBQESA-N 0 0 226.073 1.698 10 30 BDEERN N#CCc1cc(CO)c(C=O)c(OC(F)F)c1 ZINC000575661096 387054575 /nfs/dbraw/zinc/05/45/75/387054575.db2.gz FCZBOSDXMSGFNI-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C[S@](=O)/N=C/c1ccc(O)c(Cl)c1 ZINC000575577183 387028511 /nfs/dbraw/zinc/02/85/11/387028511.db2.gz FQQKMEFFFUQNHQ-KADSFNECSA-N 0 0 217.677 1.758 10 30 BDEERN C=C(Cl)Cn1cc(Br)c(N)n1 ZINC000575471763 387107911 /nfs/dbraw/zinc/10/79/11/387107911.db2.gz HZXYMJZDLWTBKS-UHFFFAOYSA-N 0 0 236.500 1.811 10 30 BDEERN C[C@H]1COC[C@@]1(C#N)NCc1ccccc1 ZINC000575479078 387160461 /nfs/dbraw/zinc/16/04/61/387160461.db2.gz BXIYHADYLSONGS-WCQYABFASA-N 0 0 216.284 1.705 10 30 BDEERN C#CCNC(=O)c1ccsc1Br ZINC000575479944 387166496 /nfs/dbraw/zinc/16/64/96/387166496.db2.gz REEIKSPCIJGPJT-UHFFFAOYSA-N 0 0 244.113 1.874 10 30 BDEERN C[C@@H]1COC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575481419 387188312 /nfs/dbraw/zinc/18/83/12/387188312.db2.gz OKYCSWOJXIYTMS-KCJUWKMLSA-N 0 0 226.276 1.440 10 30 BDEERN COC(=O)c1n[nH]c2ccc(C#N)cc21 ZINC000089195870 387257961 /nfs/dbraw/zinc/25/79/61/387257961.db2.gz JWHIXAXRAIOHCJ-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN CCOc1ccc([C@@H](C=O)C(=O)N(C)C)cc1 ZINC000575603072 387366997 /nfs/dbraw/zinc/36/69/97/387366997.db2.gz ZMNLGKLKULPSQZ-GFCCVEGCSA-N 0 0 235.283 1.456 10 30 BDEERN C=CCn1c(C#N)nc2ccccc2c1=O ZINC000575602829 387367026 /nfs/dbraw/zinc/36/70/26/387367026.db2.gz SDSBRUWCDIDCOO-UHFFFAOYSA-N 0 0 211.224 1.454 10 30 BDEERN Cc1cccc([C@H](C=O)C(=O)N(C)C)c1 ZINC000575602013 387368658 /nfs/dbraw/zinc/36/86/58/387368658.db2.gz JWANSFLHNJTHFS-NSHDSACASA-N 0 0 205.257 1.366 10 30 BDEERN O/N=C/[C@@H]1C[C@H]1c1ccc2c(c1)OCO2 ZINC000575602697 387372736 /nfs/dbraw/zinc/37/27/36/387372736.db2.gz SQKNHYHQTUHRTR-UJAHNIBMSA-N 0 0 205.213 1.979 10 30 BDEERN C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)[C@@H](C)O1 ZINC000575496358 387332687 /nfs/dbraw/zinc/33/26/87/387332687.db2.gz MERQJTMLJKSGCS-KBVBSXBZSA-N 0 0 240.303 1.971 10 30 BDEERN C=C(Br)CNc1cc[nH]c(=O)c1N ZINC000575499344 387337912 /nfs/dbraw/zinc/33/79/12/387337912.db2.gz JLGFIBARKXPIMJ-UHFFFAOYSA-N 0 0 244.092 1.690 10 30 BDEERN COc1cc(C)cc([N+](=O)[O-])c1CC#N ZINC000575673321 387340765 /nfs/dbraw/zinc/34/07/65/387340765.db2.gz IPEJEIBHAALWBC-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN N#CCc1c(N)cc(Cl)cc1[N+](=O)[O-] ZINC000575716316 387431918 /nfs/dbraw/zinc/43/19/18/387431918.db2.gz QNODOSKVTGRIKG-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1cc(N)c(Cl)cc1[N+](=O)[O-] ZINC000575716923 387433340 /nfs/dbraw/zinc/43/33/40/387433340.db2.gz YJQUCPSESKATPJ-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1cc(OC(F)F)c(N)cc1CC#N ZINC000575717433 387434914 /nfs/dbraw/zinc/43/49/14/387434914.db2.gz PSLFVKYMLARFCI-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN COc1c(OC(F)F)ccc(N)c1CC#N ZINC000575717268 387435386 /nfs/dbraw/zinc/43/53/86/387435386.db2.gz OMSMTCCSIKHOJD-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN COc1ccc(CC#N)c([N+](=O)[O-])c1N ZINC000575717649 387436578 /nfs/dbraw/zinc/43/65/78/387436578.db2.gz YDSDIPHUEPROQH-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COc1cc(CC#N)c(N)c([N+](=O)[O-])c1 ZINC000575717621 387436770 /nfs/dbraw/zinc/43/67/70/387436770.db2.gz XREQTZBMDYQVRV-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#Cc1cc(Br)c(N)cc1N ZINC000575720263 387441808 /nfs/dbraw/zinc/44/18/08/387441808.db2.gz SVFVJVTUJFSZLQ-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN N#CCc1c(N)cc(N)cc1Br ZINC000575722454 387445899 /nfs/dbraw/zinc/44/58/99/387445899.db2.gz KYOXHIIFPVZJOS-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN N#CCc1c(N)ccc(N)c1OC(F)F ZINC000575722664 387446650 /nfs/dbraw/zinc/44/66/50/387446650.db2.gz JCXKBCVVOIJNKC-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN C=C1CN(C(=O)NCc2ccccc2)C1 ZINC000575509104 387392313 /nfs/dbraw/zinc/39/23/13/387392313.db2.gz LVQOVDYJNNIMHR-UHFFFAOYSA-N 0 0 202.257 1.768 10 30 BDEERN COC[C@@H](C)C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000103373200 387392424 /nfs/dbraw/zinc/39/24/24/387392424.db2.gz ZCHILIQNVAYWSV-LLVKDONJSA-N 0 0 246.310 1.799 10 30 BDEERN N#CCc1cc(O)c(N)c(Br)c1 ZINC000575714415 387410709 /nfs/dbraw/zinc/41/07/09/387410709.db2.gz NQUAEIYTAVNDLZ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN C=CCNc1cnn(C)c1Br ZINC000575532153 387548995 /nfs/dbraw/zinc/54/89/95/387548995.db2.gz SUPYWAFPQRZFIZ-UHFFFAOYSA-N 0 0 216.082 1.781 10 30 BDEERN O=C(C#CBr)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000575530449 387551998 /nfs/dbraw/zinc/55/19/98/387551998.db2.gz RBEBIINLAYXVGB-DJLDLDEBSA-N 0 0 242.116 1.647 10 30 BDEERN C[C@H]1CC[C@@H](NC(=O)CS)CS1 ZINC000575535555 387577170 /nfs/dbraw/zinc/57/71/70/387577170.db2.gz XRIAAFKMMXSWKO-NKWVEPMBSA-N 0 0 205.348 1.317 10 30 BDEERN Cc1c(C(=O)CC(=O)C(F)F)cnn1C ZINC000101372110 387852431 /nfs/dbraw/zinc/85/24/31/387852431.db2.gz WZFVFQSTBNSLMH-BAQGIRSFSA-N 0 0 216.187 1.618 10 30 BDEERN C[C@@H](C#N)NC(=O)[C@H]1CCCc2cccnc21 ZINC000194774429 387892634 /nfs/dbraw/zinc/89/26/34/387892634.db2.gz FOEVAAIWRKIYPE-ONGXEEELSA-N 0 0 229.283 1.530 10 30 BDEERN CCOc1c(C#N)cc(O)cc1CC#N ZINC000575646295 387879707 /nfs/dbraw/zinc/87/97/07/387879707.db2.gz MVYLLWAGQPSAMN-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@H]1CCCn2ncnc21 ZINC000177319538 387916967 /nfs/dbraw/zinc/91/69/67/387916967.db2.gz XBBVOCQWNWWDRJ-UWVGGRQHSA-N 0 0 249.318 1.377 10 30 BDEERN C#CC[N@@H+](C)CCCNc1nccnc1C(C)C ZINC000491784302 388320882 /nfs/dbraw/zinc/32/08/82/388320882.db2.gz KSTJYRWIYTYGAK-UHFFFAOYSA-N 0 0 246.358 1.967 10 30 BDEERN COc1cccc(C=Nn2cnnc2SC)c1 ZINC000254699525 388350352 /nfs/dbraw/zinc/35/03/52/388350352.db2.gz SRYWQLSYGKDQPW-UHFFFAOYSA-N 0 0 248.311 1.891 10 30 BDEERN Cc1noc(COc2ccc(/C(N)=N/O)cc2)n1 ZINC000057352832 388357428 /nfs/dbraw/zinc/35/74/28/388357428.db2.gz TWEITBUWLHXRFU-UHFFFAOYSA-N 0 0 248.242 1.052 10 30 BDEERN CCc1cc(C=O)cc(C#N)c1CC(=O)OC ZINC000575387618 388464286 /nfs/dbraw/zinc/46/42/86/388464286.db2.gz LWHFYOOJVYVNKZ-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CC(=O)Oc1c(C#N)nnc2cccc(C)c21 ZINC000039110968 388407660 /nfs/dbraw/zinc/40/76/60/388407660.db2.gz MDDJHTIYIYEHFM-UHFFFAOYSA-N 0 0 227.223 1.735 10 30 BDEERN CCOC(=O)c1cc(OC)c(C=O)cc1C#N ZINC000575392441 388602159 /nfs/dbraw/zinc/60/21/59/388602159.db2.gz BXXSZUHUUZDCOS-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1ccc(OC)c(C=O)c1C#N ZINC000575392560 388603280 /nfs/dbraw/zinc/60/32/80/388603280.db2.gz OEAYWODULCKNDD-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN O=C(/C=C1/NC(=O)CS1)c1ccccc1 ZINC000103893705 388581985 /nfs/dbraw/zinc/58/19/85/388581985.db2.gz BTDQKQGXDXRJGG-WDZFZDKYSA-N 0 0 219.265 1.574 10 30 BDEERN COc1cccc2c1cnn2OC(C)=O ZINC000575440316 388631042 /nfs/dbraw/zinc/63/10/42/388631042.db2.gz IXBFPXKRYLOFKL-UHFFFAOYSA-N 0 0 206.201 1.020 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1nn(C)cc1C#N ZINC000230058601 388632393 /nfs/dbraw/zinc/63/23/93/388632393.db2.gz XVMILMDFSGVWCE-SCZZXKLOSA-N 0 0 232.287 1.666 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)Nc1nn(C)cc1C#N ZINC000230058616 388632688 /nfs/dbraw/zinc/63/26/88/388632688.db2.gz XVMILMDFSGVWCE-WCBMZHEXSA-N 0 0 232.287 1.666 10 30 BDEERN N#Cc1nccnc1N1CCN2CCCC[C@@H]2C1 ZINC000112204521 388664221 /nfs/dbraw/zinc/66/42/21/388664221.db2.gz DGPVJAJGZVPLQE-LLVKDONJSA-N 0 0 243.314 1.023 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1cc(C#N)ccn1 ZINC000277947720 388751047 /nfs/dbraw/zinc/75/10/47/388751047.db2.gz QWHFEUQONUUMJW-ONGXEEELSA-N 0 0 245.282 1.707 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1cc(C#N)cn1C ZINC000080939512 388715077 /nfs/dbraw/zinc/71/50/77/388715077.db2.gz WODOQUGGQLPOTJ-SECBINFHSA-N 0 0 219.288 1.671 10 30 BDEERN COC(=O)C(=O)/C=C/c1ccc(C#N)cc1 ZINC000069476390 388722727 /nfs/dbraw/zinc/72/27/27/388722727.db2.gz TWSUJOKSRUZEGR-VOTSOKGWSA-N 0 0 215.208 1.314 10 30 BDEERN C[C@@H](CNc1ncccc1C#N)[S@](C)=O ZINC000125452126 388786549 /nfs/dbraw/zinc/78/65/49/388786549.db2.gz XYKHICZKMMPALP-VXJOIVPMSA-N 0 0 223.301 1.132 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CCCSCC1 ZINC000575465078 388834470 /nfs/dbraw/zinc/83/44/70/388834470.db2.gz CUBWUKZWAVPFJR-HTQZYQBOSA-N 0 0 219.375 1.707 10 30 BDEERN N#CCc1ccc([N+](=O)[O-])nc1OC(F)(F)F ZINC000575375656 388885048 /nfs/dbraw/zinc/88/50/48/388885048.db2.gz HKWPMNVQRCDAKT-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#Cc1c(O)cccc1N1CCOCC1 ZINC000090562782 132311787 /nfs/dbraw/zinc/31/17/87/132311787.db2.gz RHVRCEPFKSOZKC-UHFFFAOYSA-N 0 0 204.229 1.100 10 30 BDEERN CC[C@@]1(CO)CCCN(c2nccc(C#N)n2)C1 ZINC000295100587 132220499 /nfs/dbraw/zinc/22/04/99/132220499.db2.gz UBYHOYVIJNRDGP-CYBMUJFWSA-N 0 0 246.314 1.337 10 30 BDEERN C[C@@H]1CCCN(c2ccc(/C(N)=N/O)cn2)C1 ZINC000019432512 132324808 /nfs/dbraw/zinc/32/48/08/132324808.db2.gz VVVNWQJXLHUEQN-SECBINFHSA-N 0 0 234.303 1.412 10 30 BDEERN C[C@@H]1C[C@H](C)CN(c2ncccc2/C(N)=N/O)C1 ZINC000019485831 132325484 /nfs/dbraw/zinc/32/54/84/132325484.db2.gz VKDGMZJMTRZQMD-AOOOYVTPSA-N 0 0 248.330 1.658 10 30 BDEERN C[C@H](C#N)N1CCN(c2ccc(N)cc2)CC1 ZINC000019669801 132325892 /nfs/dbraw/zinc/32/58/92/132325892.db2.gz LYFNSLSPIMFSSC-LLVKDONJSA-N 0 0 230.315 1.303 10 30 BDEERN N#CCCCN1C(=O)COc2ccccc21 ZINC000019512810 132325985 /nfs/dbraw/zinc/32/59/85/132325985.db2.gz PLIQMUKIMAMSAO-UHFFFAOYSA-N 0 0 216.240 1.716 10 30 BDEERN COc1cccc(N2CCN(C[C@@H]3CO3)CC2)c1 ZINC000019844100 132327617 /nfs/dbraw/zinc/32/76/17/132327617.db2.gz WYICHZLUWCVDFP-CQSZACIVSA-N 0 0 248.326 1.216 10 30 BDEERN C[C@@H]1CN(c2ncc(N)cc2C#N)C[C@@H](C)O1 ZINC000037758781 132345280 /nfs/dbraw/zinc/34/52/80/132345280.db2.gz PATVFVOBKONJMV-RKDXNWHRSA-N 0 0 232.287 1.149 10 30 BDEERN CC[C@H]1CN(c2ncc(N)cc2C#N)CCO1 ZINC000037759125 132345652 /nfs/dbraw/zinc/34/56/52/132345652.db2.gz HFOAUKCIFOKCAR-NSHDSACASA-N 0 0 232.287 1.151 10 30 BDEERN CNC(=O)[C@H]1CCCCN1c1ncccc1C#N ZINC000042424983 132351771 /nfs/dbraw/zinc/35/17/71/132351771.db2.gz NRXQSCMLNIJDHA-LLVKDONJSA-N 0 0 244.298 1.058 10 30 BDEERN N#CCCNc1ccc(N2CCOCC2)cc1 ZINC000062996416 132388294 /nfs/dbraw/zinc/38/82/94/132388294.db2.gz MEKVSMMAMKPXCE-UHFFFAOYSA-N 0 0 231.299 1.849 10 30 BDEERN N#CCCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000047874095 133467968 /nfs/dbraw/zinc/46/79/68/133467968.db2.gz FYFDHUZBWVWFHR-UWVGGRQHSA-N 0 0 218.256 1.241 10 30 BDEERN C[C@@H]1CCC[C@H](C)CN1S(=O)(=O)CCC#N ZINC000334685487 133721635 /nfs/dbraw/zinc/72/16/35/133721635.db2.gz HICVYWMUSWRZIN-WDEREUQCSA-N 0 0 244.360 1.740 10 30 BDEERN C=C1CCN(S(=O)(=O)[C@@H]2CCCOC2)CC1 ZINC000336008867 134050478 /nfs/dbraw/zinc/05/04/78/134050478.db2.gz WLHQJYAVMCZUPM-LLVKDONJSA-N 0 0 245.344 1.147 10 30 BDEERN N#C[C@@H]1CCC[C@H]1N[C@@H]1CCN(C2CC2)C1=O ZINC000333585178 134118579 /nfs/dbraw/zinc/11/85/79/134118579.db2.gz KPNAGBHSFGKERG-MVWJERBFSA-N 0 0 233.315 1.032 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)c(=O)[nH]1 ZINC000336499823 134148539 /nfs/dbraw/zinc/14/85/39/134148539.db2.gz KRQSNBYMFDHAGB-KOLCDFICSA-N 0 0 245.282 1.518 10 30 BDEERN C[C@H]1CCN(C(C)(C)C#N)CC[S@@]1=O ZINC000336565825 134150010 /nfs/dbraw/zinc/15/00/10/134150010.db2.gz QVJILIZGGDYMEA-XPTSAGLGSA-N 0 0 214.334 1.131 10 30 BDEERN C=CCNC(=O)CNc1nnc(CCC)s1 ZINC000302078415 134157306 /nfs/dbraw/zinc/15/73/06/134157306.db2.gz ZEEADQLJCFGPFE-UHFFFAOYSA-N 0 0 240.332 1.205 10 30 BDEERN CC[C@H](C)NC(=O)N[C@H]1CCC[C@H]1C#N ZINC000359049176 134193675 /nfs/dbraw/zinc/19/36/75/134193675.db2.gz CWEAEMYDHXCVDV-GUBZILKMSA-N 0 0 209.293 1.776 10 30 BDEERN C[C@@H](C#N)N1CCC[C@@](O)(C(F)(F)F)CC1 ZINC000304642088 134238053 /nfs/dbraw/zinc/23/80/53/134238053.db2.gz XABLYCRJTMFWQB-IUCAKERBSA-N 0 0 236.237 1.678 10 30 BDEERN CCO[C@@H]1C[C@@H](O)C12CCN([C@@H](C)C#N)CC2 ZINC000181907108 134340249 /nfs/dbraw/zinc/34/02/49/134340249.db2.gz ZZJNOGTVVCXQIK-QJPTWQEYSA-N 0 0 238.331 1.150 10 30 BDEERN C[C@@H](C#N)N1CCCN(c2ccccn2)CC1 ZINC000183775890 134353857 /nfs/dbraw/zinc/35/38/57/134353857.db2.gz KEGVSBBAHJGYHJ-LBPRGKRZSA-N 0 0 230.315 1.506 10 30 BDEERN Cc1nsc(N2CC[C@@H](CCO)C2)c1C#N ZINC000408106275 134393146 /nfs/dbraw/zinc/39/31/46/134393146.db2.gz XDUSTAJYRSUGOJ-VIFPVBQESA-N 0 0 237.328 1.532 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCC(=O)NC1CCCCC1 ZINC000408109248 134393812 /nfs/dbraw/zinc/39/38/12/134393812.db2.gz XOCDTGVDTFJTFV-WCQYABFASA-N 0 0 249.358 1.717 10 30 BDEERN Cc1cc(C#N)cc(N2C[C@@H](C)[C@H](CO)C2)n1 ZINC000408110793 134394960 /nfs/dbraw/zinc/39/49/60/134394960.db2.gz VLWZDXALEWXDHM-SKDRFNHKSA-N 0 0 231.299 1.326 10 30 BDEERN C=CCSCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000151047080 134460181 /nfs/dbraw/zinc/46/01/81/134460181.db2.gz KTWDJLCOLSOAMK-NXEZZACHSA-N 0 0 229.345 1.589 10 30 BDEERN CC(C)n1cc(CN[C@@H]2CCC[C@@H]2C#N)nn1 ZINC000310185436 134600016 /nfs/dbraw/zinc/60/00/16/134600016.db2.gz YIRZTRFGXAUJQE-ZYHUDNBSSA-N 0 0 233.319 1.641 10 30 BDEERN Cc1ncsc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061889043 134804679 /nfs/dbraw/zinc/80/46/79/134804679.db2.gz VEMMTSCKBDMMRE-RKDXNWHRSA-N 0 0 235.312 1.874 10 30 BDEERN Cc1cc(C#N)nc(N[C@]2(C)CCCOC2)n1 ZINC000235833112 134815782 /nfs/dbraw/zinc/81/57/82/134815782.db2.gz CNAHNLOPJPOOMD-GFCCVEGCSA-N 0 0 232.287 1.638 10 30 BDEERN C[C@@H]1CO[C@@H](C#N)CN1Cc1ccccc1 ZINC000307705486 134872575 /nfs/dbraw/zinc/87/25/75/134872575.db2.gz VRTSOOQJIPJZTJ-YPMHNXCESA-N 0 0 216.284 1.799 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cccc(C(N)=O)c1 ZINC000071205062 134930646 /nfs/dbraw/zinc/93/06/46/134930646.db2.gz PBDDYCUHUKZKAG-CHWSQXEVSA-N 0 0 243.310 1.567 10 30 BDEERN COC[C@H](C)CC(=O)N[C@H]1CCC[C@H]1C#N ZINC000251438574 135069832 /nfs/dbraw/zinc/06/98/32/135069832.db2.gz AMHNESYSDSKXRD-VWYCJHECSA-N 0 0 224.304 1.467 10 30 BDEERN N#CCN1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000249550689 135090391 /nfs/dbraw/zinc/09/03/91/135090391.db2.gz HVPXZAPBXXAWCG-QWRGUYRKSA-N 0 0 222.313 1.279 10 30 BDEERN C[C@H]1C[N@@H+]2CCCC[C@H]2CN1CCCC#N ZINC000252660730 135094759 /nfs/dbraw/zinc/09/47/59/135094759.db2.gz CSBPTVZYGVHUKS-STQMWFEESA-N 0 0 221.348 1.849 10 30 BDEERN Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000260136196 135146788 /nfs/dbraw/zinc/14/67/88/135146788.db2.gz ZTYFYYINIVFLFQ-KOLCDFICSA-N 0 0 217.272 1.447 10 30 BDEERN Cc1cnc(C(=O)N[C@H]2CCC[C@@H]2C#N)o1 ZINC000260099356 135146843 /nfs/dbraw/zinc/14/68/43/135146843.db2.gz YNQVFJSRSHADQR-BDAKNGLRSA-N 0 0 219.244 1.405 10 30 BDEERN CN1CCN(CC2CCCCC2)C[C@H]1C#N ZINC000260374930 135148322 /nfs/dbraw/zinc/14/83/22/135148322.db2.gz AJSCEOQUGUQWQR-CYBMUJFWSA-N 0 0 221.348 1.706 10 30 BDEERN CC[C@H](NS(=O)(=O)[C@H](C)C#N)C(C)C ZINC000083922077 135462198 /nfs/dbraw/zinc/46/21/98/135462198.db2.gz NJZVITBJLMPXBM-BDAKNGLRSA-N 0 0 218.322 1.252 10 30 BDEERN C#CCCCC(=O)NCCn1cc(C)cn1 ZINC000192123234 135563903 /nfs/dbraw/zinc/56/39/03/135563903.db2.gz GGFPGRSRAFTCBP-UHFFFAOYSA-N 0 0 219.288 1.111 10 30 BDEERN C[C@H]1CCN(S(=O)(=O)CCC#N)CC1(C)C ZINC000335237287 135969709 /nfs/dbraw/zinc/96/97/09/135969709.db2.gz GWJSGRRNFBSFDO-JTQLQIEISA-N 0 0 244.360 1.598 10 30 BDEERN CO[C@@H]1C[C@@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000168222938 397804641 /nfs/dbraw/zinc/80/46/41/397804641.db2.gz XAIXKICCDVTSDD-DTWKUNHWSA-N 0 0 229.276 1.210 10 30 BDEERN CCn1cc([C@H]2CN(CCCC#N)CCO2)cn1 ZINC000190758074 397887488 /nfs/dbraw/zinc/88/74/88/397887488.db2.gz XRMTVTVBJYHMEM-CYBMUJFWSA-N 0 0 248.330 1.580 10 30 BDEERN O=C(CCS)Nc1cncc(Cl)c1 ZINC000575593708 397994421 /nfs/dbraw/zinc/99/44/21/397994421.db2.gz NLNGNXOGMYDVKS-UHFFFAOYSA-N 0 0 216.693 1.993 10 30 BDEERN CC(C)N1CCC[C@H](N[C@H]2CCC[C@@H]2C#N)C1=O ZINC000408197149 398030673 /nfs/dbraw/zinc/03/06/73/398030673.db2.gz HBJWPROYHYDFNG-AGIUHOORSA-N 0 0 249.358 1.668 10 30 BDEERN C[C@]1(Nc2cnc(C#N)cn2)CCCOC1 ZINC000228860599 397974536 /nfs/dbraw/zinc/97/45/36/397974536.db2.gz HZEOZRPPPCMQEW-NSHDSACASA-N 0 0 218.260 1.329 10 30 BDEERN C=C(Cl)CNc1ncnc(F)c1C ZINC000575518767 397974664 /nfs/dbraw/zinc/97/46/64/397974664.db2.gz UGRLAMQHJOUWTN-UHFFFAOYSA-N 0 0 201.632 1.510 10 30 BDEERN C[C@H]1C[C@@H](O)CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000335088261 398098597 /nfs/dbraw/zinc/09/85/97/398098597.db2.gz XWXSCWHHXIXJFY-GXFFZTMASA-N 0 0 244.294 1.401 10 30 BDEERN C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]1(N)C#N ZINC000260716698 398103463 /nfs/dbraw/zinc/10/34/63/398103463.db2.gz JZVAAVYNKNHCTF-JOYOIKCWSA-N 0 0 239.319 1.627 10 30 BDEERN O=CCc1cc2c(c(Cl)c1)C(=O)OC2 ZINC000222919446 398125829 /nfs/dbraw/zinc/12/58/29/398125829.db2.gz NBLMYAPBSZIHTC-UHFFFAOYSA-N 0 0 210.616 1.752 10 30 BDEERN C#CCCn1c2ccccc2nc(C)c1=O ZINC000104364975 166152157 /nfs/dbraw/zinc/15/21/57/166152157.db2.gz WDYWYNNRQLPDQL-UHFFFAOYSA-N 0 0 212.252 1.728 10 30 BDEERN C#CCNC(=O)CSc1ccc(N)cc1C ZINC000037193968 166173051 /nfs/dbraw/zinc/17/30/51/166173051.db2.gz PPYYCVIAAYWZIZ-UHFFFAOYSA-N 0 0 234.324 1.419 10 30 BDEERN C#CCNC(=O)CSc1ccc(N)cc1 ZINC000037182568 166174173 /nfs/dbraw/zinc/17/41/73/166174173.db2.gz ABCUUANGQMTLSI-UHFFFAOYSA-N 0 0 220.297 1.110 10 30 BDEERN C#CCN[C@]1(C(=O)OC)CCC[C@@H](C)C1 ZINC000051964601 166193701 /nfs/dbraw/zinc/19/37/01/166193701.db2.gz PYKLQEWPMGISPP-ZYHUDNBSSA-N 0 0 209.289 1.331 10 30 BDEERN C#CCn1cccc(Br)c1=O ZINC000095930201 166207679 /nfs/dbraw/zinc/20/76/79/166207679.db2.gz DLFZNQHEDJSGMQ-UHFFFAOYSA-N 0 0 212.046 1.244 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H]([NH3+])[C@H](C)CC)c1 ZINC000019439178 166223155 /nfs/dbraw/zinc/22/31/55/166223155.db2.gz UJROHDYWJBVBEC-ZWNOBZJWSA-N 0 0 230.311 1.980 10 30 BDEERN C=CCCCN(C)C(=O)[C@]1(OC)CCOC1 ZINC000276879418 166232930 /nfs/dbraw/zinc/23/29/30/166232930.db2.gz KERDAHBIODBKMS-LBPRGKRZSA-N 0 0 227.304 1.217 10 30 BDEERN C=CC[N@@H+]1CCc2sccc2[C@H]1C(=O)[O-] ZINC000044592120 166359650 /nfs/dbraw/zinc/35/96/50/166359650.db2.gz IGXVZCOARAIERD-JTQLQIEISA-N 0 0 223.297 1.918 10 30 BDEERN C=CCNC(=O)COc1cccc2c1NCCC2 ZINC000038056299 166372737 /nfs/dbraw/zinc/37/27/37/166372737.db2.gz UYXCYRHQAOXFGN-UHFFFAOYSA-N 0 0 246.310 1.726 10 30 BDEERN C=CCNC(=O)[C@@H](C)Oc1ccccc1C(C)=O ZINC000020385203 166384086 /nfs/dbraw/zinc/38/40/86/166384086.db2.gz JZJXJTBYCYOJKR-LLVKDONJSA-N 0 0 247.294 1.959 10 30 BDEERN C=CCNC(=O)c1cc(N)cn1C1CC1 ZINC000040308681 166392022 /nfs/dbraw/zinc/39/20/22/166392022.db2.gz WZIVRVYARBBYRU-UHFFFAOYSA-N 0 0 205.261 1.321 10 30 BDEERN C=CCNC(=S)NC(=O)CCCC ZINC000040898035 166395640 /nfs/dbraw/zinc/39/56/40/166395640.db2.gz CXMLAQMODZVQHF-UHFFFAOYSA-N 0 0 200.307 1.353 10 30 BDEERN C=CCNCC(=O)c1cc(F)ccc1OC ZINC000049819136 166398771 /nfs/dbraw/zinc/39/87/71/166398771.db2.gz LBDWNNOCEMSWLX-UHFFFAOYSA-N 0 0 223.247 1.793 10 30 BDEERN C=CCNS(=O)(=O)c1ccc(Cl)cc1N ZINC000040316119 166403311 /nfs/dbraw/zinc/40/33/11/166403311.db2.gz JYOIWQYXOHWCFJ-UHFFFAOYSA-N 0 0 246.719 1.387 10 30 BDEERN CC(C)C1=C(C=O)[C@H](OC2CC2)C=CN1 ZINC000095720957 166755587 /nfs/dbraw/zinc/75/55/87/166755587.db2.gz PXJWVIMSSTUIMX-WDEREUQCSA-N 0 0 207.273 1.973 10 30 BDEERN CC(C)CN[C@]1(C#N)COc2cc(O)ccc21 ZINC000037939160 167015211 /nfs/dbraw/zinc/01/52/11/167015211.db2.gz NLVXNDGIJSHPEV-CYBMUJFWSA-N 0 0 232.283 1.749 10 30 BDEERN CC(C)Oc1ccc([C@@H](C#N)NCCO)cc1 ZINC000020176502 167298817 /nfs/dbraw/zinc/29/88/17/167298817.db2.gz QZDMZPFDTWJVLB-CYBMUJFWSA-N 0 0 234.299 1.620 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N(C)CC(F)(F)F ZINC000044823728 167340444 /nfs/dbraw/zinc/34/04/44/167340444.db2.gz DMMYLWBFCDCEGF-SSDOTTSWSA-N 0 0 222.210 1.803 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1ccccc1C#CCO ZINC000037568046 167381115 /nfs/dbraw/zinc/38/11/15/167381115.db2.gz UCGXOALNRRKOPS-GFCCVEGCSA-N 0 0 245.322 1.805 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCOc2ccccc2C1 ZINC000304230259 411288548 /nfs/dbraw/zinc/28/85/48/411288548.db2.gz RPRSYWINALAXRI-LLVKDONJSA-N 0 0 233.267 1.520 10 30 BDEERN CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@@H](C)O ZINC000013331154 168091706 /nfs/dbraw/zinc/09/17/06/168091706.db2.gz CWOFGGNDZOPNFG-MFKMUULPSA-N 0 0 226.316 1.824 10 30 BDEERN CCC(C)(C)NC(=O)[C@H](C)N(C)[C@@H](C)CC#N ZINC000063095585 168295602 /nfs/dbraw/zinc/29/56/02/168295602.db2.gz JTHUCAPXKGCQSL-QWRGUYRKSA-N 0 0 239.363 1.914 10 30 BDEERN CCC(C)(C)NC(=O)c1ccccc1C#CCO ZINC000037566931 168297976 /nfs/dbraw/zinc/29/79/76/168297976.db2.gz OOTRVOHOCBJWRB-UHFFFAOYSA-N 0 0 245.322 1.949 10 30 BDEERN CCNC(=O)c1cc(N(C)[C@@H](C)CC#N)ccn1 ZINC000063095947 170100055 /nfs/dbraw/zinc/10/00/55/170100055.db2.gz OCTWZOWQIOQYIU-JTQLQIEISA-N 0 0 246.314 1.570 10 30 BDEERN CCN[C@@H](C#N)c1ccc2c(c1)CCN2C ZINC000050287410 170137587 /nfs/dbraw/zinc/13/75/87/170137587.db2.gz ZWOOXNNEGVCLQI-LBPRGKRZSA-N 0 0 215.300 1.853 10 30 BDEERN CCNc1cc(C(=O)N(C)[C@@H](C)CC#N)ccn1 ZINC000063098413 170171527 /nfs/dbraw/zinc/17/15/27/170171527.db2.gz UIHWPUAAOPMTPO-JTQLQIEISA-N 0 0 246.314 1.888 10 30 BDEERN CCOC(=O)C#Cc1ccccc1OC ZINC000095629852 170183585 /nfs/dbraw/zinc/18/35/85/170183585.db2.gz UBCAJFXTYQISOG-UHFFFAOYSA-N 0 0 204.225 1.610 10 30 BDEERN CCOC(=O)C#Cc1cccc([N+](=O)[O-])c1 ZINC000095934430 170183622 /nfs/dbraw/zinc/18/36/22/170183622.db2.gz BDBUSSJVLJJIDV-UHFFFAOYSA-N 0 0 219.196 1.509 10 30 BDEERN CCOC(=O)C1(C(=O)OCC)C=CC(=O)CC1 ZINC000082046898 170189378 /nfs/dbraw/zinc/18/93/78/170189378.db2.gz FPOLWTUFPPXVLO-UHFFFAOYSA-N 0 0 240.255 1.018 10 30 BDEERN CCOC(=O)CNCc1ccccc1C#N ZINC000037472673 170225150 /nfs/dbraw/zinc/22/51/50/170225150.db2.gz CEHGNJRTGOYBBQ-UHFFFAOYSA-N 0 0 218.256 1.211 10 30 BDEERN CCOC(=O)CN[C@@H](C#N)c1cccs1 ZINC000019985201 170226131 /nfs/dbraw/zinc/22/61/31/170226131.db2.gz PSQGJQNGLLLMJR-QMMMGPOBSA-N 0 0 224.285 1.465 10 30 BDEERN CCOC(=O)N1C[C@H]2CCC[C@@H]2[C@@H]1C#N ZINC000095942572 170241104 /nfs/dbraw/zinc/24/11/04/170241104.db2.gz BWPBQANDYJXWEZ-UTLUCORTSA-N 0 0 208.261 1.767 10 30 BDEERN CCOC(=O)NCc1ccccc1C#CCO ZINC000049589765 170242258 /nfs/dbraw/zinc/24/22/58/170242258.db2.gz LRMDLOFAGRUFIO-UHFFFAOYSA-N 0 0 233.267 1.277 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1ccc(OC)cc1 ZINC000002530098 170244522 /nfs/dbraw/zinc/24/45/22/170244522.db2.gz DHRZNYVSWZTZMD-NSHDSACASA-N 0 0 219.240 1.865 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@@](C)(CC)C2 ZINC000004833202 170260315 /nfs/dbraw/zinc/26/03/15/170260315.db2.gz AIUHSRWMLZCVNZ-ZMLRMANQSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC1=CC=CN2C(CC#N)=C(C)N[C@@H]12 ZINC000100133507 170320660 /nfs/dbraw/zinc/32/06/60/170320660.db2.gz XTWQYBGPIXBTAH-GFCCVEGCSA-N 0 0 217.272 1.811 10 30 BDEERN C=CCS(=O)(=O)N(C)C[C@H](OC)C1CCC1 ZINC000664029328 411819347 /nfs/dbraw/zinc/81/93/47/411819347.db2.gz FVXQGFILAAHHGV-NSHDSACASA-N 0 0 247.360 1.249 10 30 BDEERN CC[C@H](C(N)=O)N(C)c1cccc(C#N)c1 ZINC000061956649 171243076 /nfs/dbraw/zinc/24/30/76/171243076.db2.gz GAZBVFPUFLNEIA-LLVKDONJSA-N 0 0 217.272 1.258 10 30 BDEERN CCc1cc(N)nn1-c1cccc(C#N)c1 ZINC000054404812 171762316 /nfs/dbraw/zinc/76/23/16/171762316.db2.gz VVYWIAADTDTUCA-UHFFFAOYSA-N 0 0 212.256 1.889 10 30 BDEERN CCc1noc(CN(C)c2cccc(C#N)n2)n1 ZINC000301846733 172083018 /nfs/dbraw/zinc/08/30/18/172083018.db2.gz MWJBGPIIQCXTMJ-UHFFFAOYSA-N 0 0 243.270 1.535 10 30 BDEERN CN(C(=O)C1CC1)c1ccc(/C(N)=N/O)cc1 ZINC000061952316 172297912 /nfs/dbraw/zinc/29/79/12/172297912.db2.gz JWBFMDJEMLELBM-UHFFFAOYSA-N 0 0 233.271 1.154 10 30 BDEERN CN(C(=O)CNc1cccc(F)c1C#N)C1CC1 ZINC000049304954 172310646 /nfs/dbraw/zinc/31/06/46/172310646.db2.gz IZVWQRBSYQHKNB-UHFFFAOYSA-N 0 0 247.273 1.730 10 30 BDEERN CN(C(=O)c1cc(C#CCO)ccc1F)C1CC1 ZINC000037569641 172336797 /nfs/dbraw/zinc/33/67/97/172336797.db2.gz CZSHWFBEQJSLRT-UHFFFAOYSA-N 0 0 247.269 1.404 10 30 BDEERN CN(C)/C=C/C(=O)c1ccnc(Cl)c1 ZINC000022003888 172351408 /nfs/dbraw/zinc/35/14/08/172351408.db2.gz WKDCWLRNCQXYCU-GQCTYLIASA-N 0 0 210.664 1.993 10 30 BDEERN CN(C)C(=O)CNc1ccc(CC#N)cc1 ZINC000048695397 172371247 /nfs/dbraw/zinc/37/12/47/172371247.db2.gz ISWFXWQRMRTCPN-UHFFFAOYSA-N 0 0 217.272 1.253 10 30 BDEERN CN(CCC#N)C(=O)c1ccc(F)cc1 ZINC000019833651 172665657 /nfs/dbraw/zinc/66/56/57/172665657.db2.gz IAIIBEIWPSOXAJ-UHFFFAOYSA-N 0 0 206.220 1.811 10 30 BDEERN CN(Cc1ccncc1)c1ncc(N)cc1C#N ZINC000037759127 172901129 /nfs/dbraw/zinc/90/11/29/172901129.db2.gz ZBMMHOJWHMWRRO-UHFFFAOYSA-N 0 0 239.282 1.567 10 30 BDEERN CN1CCNC1=CC(=O)c1ccccc1 ZINC000101356340 173096238 /nfs/dbraw/zinc/09/62/38/173096238.db2.gz OFNZNOUQHFYJGA-XFXZXTDPSA-N 0 0 202.257 1.246 10 30 BDEERN CN1CC[C@@](C#N)(Nc2ccc(F)cc2)C1 ZINC000061990868 173136529 /nfs/dbraw/zinc/13/65/29/173136529.db2.gz YEAHLURRDHTSQT-LBPRGKRZSA-N 0 0 219.263 1.835 10 30 BDEERN CNC(=O)CN(C)c1cc(C)ccc1C#N ZINC000051597644 173271948 /nfs/dbraw/zinc/27/19/48/173271948.db2.gz SWLRSTCRVDXIDP-UHFFFAOYSA-N 0 0 217.272 1.049 10 30 BDEERN CN[C@@H](C#N)CCOc1ccc2c(c1)OCO2 ZINC000019667074 173410584 /nfs/dbraw/zinc/41/05/84/173410584.db2.gz AJYQZWOOOHQCNX-SECBINFHSA-N 0 0 234.255 1.296 10 30 BDEERN CN[C@](C)(C#N)CSC1CCOCC1 ZINC000062056342 173469527 /nfs/dbraw/zinc/46/95/27/173469527.db2.gz XUGQROMZYMAYED-SNVBAGLBSA-N 0 0 214.334 1.400 10 30 BDEERN COC(=O)C(=CNc1ccccc1)[N+](=O)[O-] ZINC000100472276 173493744 /nfs/dbraw/zinc/49/37/44/173493744.db2.gz XEPBMOGQWNYCNO-CLFYSBASSA-N 0 0 222.200 1.390 10 30 BDEERN COC(=O)[C@@H](CC(C)C)N[C@@H]1CCC[C@@H]1C#N ZINC000054827541 173698513 /nfs/dbraw/zinc/69/85/13/173698513.db2.gz WNVPUKXXEIQHLR-IJLUTSLNSA-N 0 0 238.331 1.856 10 30 BDEERN COC(=O)c1cccc2[nH]c(C#N)cc21 ZINC000095934236 173896726 /nfs/dbraw/zinc/89/67/26/173896726.db2.gz QHBZQSQBFRVRST-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN C=C1C(=O)C(N2CCCC2)=CC(=O)C1OC ZINC000043439569 174012681 /nfs/dbraw/zinc/01/26/81/174012681.db2.gz BOIKFRCCOWEBKG-UHFFFAOYSA-N 0 0 221.256 1.038 10 30 BDEERN COCCC(=O)[C@@H](C#N)c1ccc(OC)cc1 ZINC000036930991 174139315 /nfs/dbraw/zinc/13/93/15/174139315.db2.gz PMJSQAIYMASFSE-LBPRGKRZSA-N 0 0 233.267 1.908 10 30 BDEERN COCCNC(=NN)c1cccc2cccnc21 ZINC000061439230 174303240 /nfs/dbraw/zinc/30/32/40/174303240.db2.gz OQLSDWCJRQXPPR-UHFFFAOYSA-N 0 0 244.298 1.091 10 30 BDEERN COCCNC(=O)[C@@H](C)Nc1cccc(C#N)c1 ZINC000020316135 174325955 /nfs/dbraw/zinc/32/59/55/174325955.db2.gz CBVWGYAABWHLIH-SNVBAGLBSA-N 0 0 247.298 1.121 10 30 BDEERN COCCNC1(C#N)CCSCC1 ZINC000053256129 174330471 /nfs/dbraw/zinc/33/04/71/174330471.db2.gz FLXNIPWHUFLNBO-UHFFFAOYSA-N 0 0 200.307 1.012 10 30 BDEERN COCCOc1ccc(C/C(N)=N/O)cc1 ZINC000019504843 174368061 /nfs/dbraw/zinc/36/80/61/174368061.db2.gz AXYSVOYORPESOS-UHFFFAOYSA-N 0 0 224.260 1.001 10 30 BDEERN COc1cc(C)ccc1OCC/C(N)=N/O ZINC000019519810 174969506 /nfs/dbraw/zinc/96/95/06/174969506.db2.gz MZQFWLIMVWFJQN-UHFFFAOYSA-N 0 0 224.260 1.519 10 30 BDEERN COc1cc(OC)c([C@@H]2CO2)c(OC)c1 ZINC000055026973 175007937 /nfs/dbraw/zinc/00/79/37/175007937.db2.gz KRSHESYDTIGDIQ-JTQLQIEISA-N 0 0 210.229 1.784 10 30 BDEERN COc1cc([C@H](C#N)NCC2CC2)ccc1O ZINC000037946876 175014909 /nfs/dbraw/zinc/01/49/09/175014909.db2.gz YOUWIFBWNFMXCR-NSHDSACASA-N 0 0 232.283 1.965 10 30 BDEERN COc1ccc(NCC/C(N)=N/O)cc1 ZINC000022143608 175151066 /nfs/dbraw/zinc/15/10/66/175151066.db2.gz NHNWSXZBNYLDRK-UHFFFAOYSA-N 0 0 209.249 1.244 10 30 BDEERN COc1ccc([C@@H](N)C#N)cc1OC(F)F ZINC000022216840 175178982 /nfs/dbraw/zinc/17/89/82/175178982.db2.gz NCGDEGCBIRKBCK-ZETCQYMHSA-N 0 0 228.198 1.820 10 30 BDEERN COc1ccc([C@H]2OCC[C@@H]2C=O)cc1 ZINC000033369644 175199343 /nfs/dbraw/zinc/19/93/43/175199343.db2.gz XIFDXQBILWEWGT-ZYHUDNBSSA-N 0 0 206.241 1.972 10 30 BDEERN COc1cccc(/C(C)=N\NC(N)=S)c1 ZINC000033661395 175240102 /nfs/dbraw/zinc/24/01/02/175240102.db2.gz KSFGISBKYIAEAI-GHXNOFRVSA-N 0 0 223.301 1.252 10 30 BDEERN COc1cccc(N(CCC#N)C2CC2)n1 ZINC000104149999 175275126 /nfs/dbraw/zinc/27/51/26/175275126.db2.gz SGOIFSCMDAIYLX-UHFFFAOYSA-N 0 0 217.272 1.973 10 30 BDEERN CSCC(=O)Nc1ccc(C)cc1C#CCO ZINC000037549007 175461366 /nfs/dbraw/zinc/46/13/66/175461366.db2.gz AVRYLTSMIRENDP-UHFFFAOYSA-N 0 0 249.335 1.640 10 30 BDEERN C[C@@H](C#N)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000040214808 175597913 /nfs/dbraw/zinc/59/79/13/175597913.db2.gz GFONPFHIDVGLLR-XHNCKOQMSA-N 0 0 206.245 1.074 10 30 BDEERN C[C@@H]1CC2=C(CC(C)(C)CC2=O)NC1=O ZINC000000100301 176057809 /nfs/dbraw/zinc/05/78/09/176057809.db2.gz VCCAWNRYADWUIY-SSDOTTSWSA-N 0 0 207.273 1.786 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)Nc1ccc(C#N)cn1 ZINC000132741278 176191108 /nfs/dbraw/zinc/19/11/08/176191108.db2.gz RFMWCTZJZBEPLM-KCJUWKMLSA-N 0 0 231.255 1.317 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000151171598 176191517 /nfs/dbraw/zinc/19/15/17/176191517.db2.gz JAJJAESKBGWYOW-SKDRFNHKSA-N 0 0 230.267 1.922 10 30 BDEERN C[C@@H]1CN1C1=CC(=O)c2ccccc2C1=O ZINC000027852247 176322619 /nfs/dbraw/zinc/32/26/19/176322619.db2.gz FIHCLGYJCPRBDZ-ZSYIFEHUSA-N 0 0 213.236 1.654 10 30 BDEERN C[C@@H]1CSCCN(c2nccc(C#N)n2)C1 ZINC000294880920 176350593 /nfs/dbraw/zinc/35/05/93/176350593.db2.gz FOCZJHBCSRGYQL-VIFPVBQESA-N 0 0 234.328 1.538 10 30 BDEERN C[C@@H]1NC(=O)CC[C@H]1Nc1ccc(C#N)cc1F ZINC000281642734 176455982 /nfs/dbraw/zinc/45/59/82/176455982.db2.gz MQCOYDRDQUTTIY-GZMMTYOYSA-N 0 0 247.273 1.776 10 30 BDEERN C[C@H](C#N)N1CCN(C(=O)CC2CCCC2)CC1 ZINC000104073429 176554711 /nfs/dbraw/zinc/55/47/11/176554711.db2.gz WXYHUHPRNQAZLQ-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN C[C@H](C=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000039091313 176595227 /nfs/dbraw/zinc/59/52/27/176595227.db2.gz OXJVFYOMLVVZIA-SFYZADRCSA-N 0 0 201.266 1.735 10 30 BDEERN C[C@H](Nc1cc(Cl)ccc1C#N)C(N)=O ZINC000062785294 176931567 /nfs/dbraw/zinc/93/15/67/176931567.db2.gz XIEMAYWBXFRJDM-LURJTMIESA-N 0 0 223.663 1.497 10 30 BDEERN C[C@H](Oc1cccc(C#N)c1)C(=O)NC1CC1 ZINC000008315518 177022900 /nfs/dbraw/zinc/02/29/00/177022900.db2.gz ALWZVHPQAVGHPH-VIFPVBQESA-N 0 0 230.267 1.604 10 30 BDEERN C[C@H]1CCCN(C2(C#N)CCOCC2)C1 ZINC000058823590 177096022 /nfs/dbraw/zinc/09/60/22/177096022.db2.gz KDEFJABFFRXUDA-NSHDSACASA-N 0 0 208.305 1.791 10 30 BDEERN C[C@H]1C[C@@H](OC/C(N)=N/O)CC(C)(C)C1 ZINC000034958314 177337956 /nfs/dbraw/zinc/33/79/56/177337956.db2.gz CSKOMXSHOCZZKQ-DTWKUNHWSA-N 0 0 214.309 1.964 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)NCc1ccc(C#CCO)cc1 ZINC000049587896 177340683 /nfs/dbraw/zinc/34/06/83/177340683.db2.gz NZRGDPWVPNXZCN-FZMZJTMJSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cc(C#N)cs1 ZINC000084187179 177348376 /nfs/dbraw/zinc/34/83/76/177348376.db2.gz YEAQODJRFAUIBE-XPUUQOCRSA-N 0 0 206.270 1.758 10 30 BDEERN C[C@H]1Cc2ccccc2N1CC/C(N)=N/O ZINC000019480540 177390336 /nfs/dbraw/zinc/39/03/36/177390336.db2.gz VHQCYCAXMIBLPI-VIFPVBQESA-N 0 0 219.288 1.574 10 30 BDEERN C[C@H]1Cc2ccccc2N1CCC/C(N)=N/O ZINC000019442090 177390581 /nfs/dbraw/zinc/39/05/81/177390581.db2.gz KYQAVYPFCYCSRP-JTQLQIEISA-N 0 0 233.315 1.964 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C[C@@H]1CCOC1 ZINC000401382103 225092460 /nfs/dbraw/zinc/09/24/60/225092460.db2.gz ZWYFMTSTLUETDM-GARJFASQSA-N 0 0 222.288 1.221 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(c2ccnc(C#N)c2)C1 ZINC000401768813 225242642 /nfs/dbraw/zinc/24/26/42/225242642.db2.gz ZVUAUTYKDSPRTR-BXKDBHETSA-N 0 0 217.272 1.160 10 30 BDEERN CC(C)(C#N)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398853233 262771509 /nfs/dbraw/zinc/77/15/09/262771509.db2.gz UJJYJRIXZOUWLN-GARJFASQSA-N 0 0 236.315 1.156 10 30 BDEERN C[C@H]1CC[C@H](O)CN1C(=O)c1cccc(C#N)c1 ZINC000399263987 267224513 /nfs/dbraw/zinc/22/45/13/267224513.db2.gz UWQQMBOCBQPUKW-GWCFXTLKSA-N 0 0 244.294 1.544 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N(C)C2(C#N)CCC2)O1 ZINC000150816205 322998858 /nfs/dbraw/zinc/99/88/58/322998858.db2.gz GMRYHMQVUDYHQY-NXEZZACHSA-N 0 0 222.288 1.459 10 30 BDEERN C[C@]1(Nc2cc(C#N)ncn2)CCCOC1 ZINC000309270657 323337263 /nfs/dbraw/zinc/33/72/63/323337263.db2.gz GEKIKNDOGMRWKT-NSHDSACASA-N 0 0 218.260 1.329 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)NC2(C#N)CCCC2)O1 ZINC000130466925 325054743 /nfs/dbraw/zinc/05/47/43/325054743.db2.gz PIKIZOGFIIMVOZ-UWVGGRQHSA-N 0 0 222.288 1.506 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)N(CC#N)C2CCCC2)O1 ZINC000130549785 325065788 /nfs/dbraw/zinc/06/57/88/325065788.db2.gz TTZHBRNQLAWXPJ-JQWIXIFHSA-N 0 0 236.315 1.849 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1cccc(C#N)c1 ZINC000130608497 325071724 /nfs/dbraw/zinc/07/17/24/325071724.db2.gz WSPJNTIADFLCIE-PHIMTYICSA-N 0 0 244.294 1.808 10 30 BDEERN C=CCCOCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000155460071 326196509 /nfs/dbraw/zinc/19/65/09/326196509.db2.gz DLDSPWVSUBSUEI-MNOVXSKESA-N 0 0 227.304 1.263 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccccc1O ZINC000061889234 488065823 /nfs/dbraw/zinc/06/58/23/488065823.db2.gz SIUHXGZQXJNXST-ONGXEEELSA-N 0 0 230.267 1.814 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccccc1O ZINC000061889233 488066281 /nfs/dbraw/zinc/06/62/81/488066281.db2.gz SIUHXGZQXJNXST-GXSJLCMTSA-N 0 0 230.267 1.814 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(C)(OCC)CC1 ZINC000381270515 487503038 /nfs/dbraw/zinc/50/30/38/487503038.db2.gz VKDQDTXIVKHFNS-SNVBAGLBSA-N 0 0 227.304 1.517 10 30 BDEERN C=CC(=O)NCC1=CS(=O)(=O)c2ccccc21 ZINC000328599991 518654774 /nfs/dbraw/zinc/65/47/74/518654774.db2.gz VIPZFHIZPPVLPZ-UHFFFAOYSA-N 0 0 249.291 1.957 10 30 BDEERN C=C1CC[C@@H]([C@H]2NC(=O)NC2=O)C1(C)C ZINC000107108458 518663568 /nfs/dbraw/zinc/66/35/68/518663568.db2.gz NQXWFUCLDXZLDS-JGVFFNPUSA-N 0 0 208.261 1.187 10 30 BDEERN CC(C)(C)OC(=O)N[C@H](C=O)CC1CC1 ZINC000139918217 518838625 /nfs/dbraw/zinc/83/86/25/518838625.db2.gz ZXCJNTBHTFXMTR-VIFPVBQESA-N 0 0 213.277 1.879 10 30 BDEERN C=C(Cl)CN1CCO[C@@H](Cn2cccn2)C1 ZINC000105920888 534438894 /nfs/dbraw/zinc/43/88/94/534438894.db2.gz KKGJWQZYTMABEB-LLVKDONJSA-N 0 0 241.722 1.336 10 30 BDEERN COC(=O)COc1ccc(C(C)=NO)cc1 ZINC000242548411 523220625 /nfs/dbraw/zinc/22/06/25/523220625.db2.gz LJNILCOUYGLIOE-UHFFFAOYSA-N 0 0 223.228 1.437 10 30 BDEERN C[C@H]1C[C@@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000113155510 524775299 /nfs/dbraw/zinc/77/52/99/524775299.db2.gz HAYNQPVPECFGBT-IUCAKERBSA-N 0 0 213.277 1.831 10 30 BDEERN C=CCN(CCO)c1nc(C(C)(C)C)ns1 ZINC000121345058 534832820 /nfs/dbraw/zinc/83/28/20/534832820.db2.gz YKFPRQFEFYZZBV-UHFFFAOYSA-N 0 0 241.360 1.820 10 30 BDEERN COC1(C#N)CCN(C(=O)OC(C)(C)C)CC1 ZINC000043220622 536513307 /nfs/dbraw/zinc/51/33/07/536513307.db2.gz GYWAZOMLQPDZSG-UHFFFAOYSA-N 0 0 240.303 1.926 10 30 BDEERN CC(C)N1C(=O)CN([C@@H](C)C#N)CC1(C)C ZINC000336624423 535129586 /nfs/dbraw/zinc/12/95/86/535129586.db2.gz RGIZOOIAOWSVGO-JTQLQIEISA-N 0 0 223.320 1.230 10 30 BDEERN CC1(C)CCN(S(=O)(=O)CCC#N)CC1 ZINC000336261170 535317560 /nfs/dbraw/zinc/31/75/60/535317560.db2.gz QSMIQZDOYNBJHX-UHFFFAOYSA-N 0 0 230.333 1.352 10 30 BDEERN CN(C)Cc1noc([C@@]2(C#N)CC23CCCC3)n1 ZINC000333851178 536064442 /nfs/dbraw/zinc/06/44/42/536064442.db2.gz PLLJUNNUSUBJML-ZDUSSCGKSA-N 0 0 246.314 1.857 10 30 BDEERN CN(C)c1ccc([C@@]2(C)O[C@@H]2C#N)cc1 ZINC000307483340 566279195 /nfs/dbraw/zinc/27/91/95/566279195.db2.gz SMYKYZGUUPNPSO-VXGBXAGGSA-N 0 0 202.257 1.890 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]1(C)CC(C)(C)OC ZINC000234590794 582460351 /nfs/dbraw/zinc/46/03/51/582460351.db2.gz NAOCBMLETKDMFZ-UWVGGRQHSA-N 0 0 236.695 1.699 10 30 BDEERN C#CC(=O)OCC(C)(C)Br ZINC000757553599 586459270 /nfs/dbraw/zinc/45/92/70/586459270.db2.gz XJLUSTBRICTOEZ-UHFFFAOYSA-N 0 0 205.051 1.336 10 30 BDEERN C=C(Cl)CN1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000105912288 588229389 /nfs/dbraw/zinc/22/93/89/588229389.db2.gz ZLDFCESNLBDMLK-GHMZBOCLSA-N 0 0 232.755 1.126 10 30 BDEERN C[C@@H](S)c1cccc(-n2cnnn2)c1 ZINC000020476518 590115751 /nfs/dbraw/zinc/11/57/51/590115751.db2.gz UKMFGOUJXIPYCU-SSDOTTSWSA-N 0 0 206.274 1.653 10 30 BDEERN C[C@H](C#N)NC(=O)COC1CCCCC1 ZINC000125277719 590159571 /nfs/dbraw/zinc/15/95/71/590159571.db2.gz FNWSPXGMHYBIQZ-SECBINFHSA-N 0 0 210.277 1.364 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@@H]1OC(=O)c2ccccc21 ZINC000125806602 590191411 /nfs/dbraw/zinc/19/14/11/590191411.db2.gz OVVXSIUIUNPPSM-KCJUWKMLSA-N 0 0 244.250 1.316 10 30 BDEERN CC(C)CN(CCC#N)C(=O)[C@H]1CC[C@H](C)O1 ZINC000129242769 591272409 /nfs/dbraw/zinc/27/24/09/591272409.db2.gz XQYPHKVENROWMM-NWDGAFQWSA-N 0 0 238.331 1.952 10 30 BDEERN C=CCN(CC=C)C(=O)Cn1ccc([C@@H](C)O)n1 ZINC000133774887 591856192 /nfs/dbraw/zinc/85/61/92/591856192.db2.gz SNVHRMJSUCXJHC-LLVKDONJSA-N 0 0 249.314 1.137 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cnccc2C#N)C1 ZINC000135697406 592032423 /nfs/dbraw/zinc/03/24/23/592032423.db2.gz DJMMBATVLDRPTD-LBPRGKRZSA-N 0 0 229.283 1.759 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000301019023 592527403 /nfs/dbraw/zinc/52/74/03/592527403.db2.gz JGRPXMJJMVLJQT-YUMQZZPRSA-N 0 0 237.221 1.900 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)Nc1ncccn1 ZINC000826697623 592704402 /nfs/dbraw/zinc/70/44/02/592704402.db2.gz YVBYLWMOCSFEBB-VHSXEESVSA-N 0 0 245.286 1.680 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H](C)[C@@H](C)O)n1 ZINC000308372988 631311615 /nfs/dbraw/zinc/31/16/15/631311615.db2.gz LWRJHIMFFLQTNO-JGVFFNPUSA-N 0 0 220.276 1.092 10 30 BDEERN COC(=O)[C@H]1CN(c2cccc(C#N)n2)C[C@@H]1C ZINC000095016360 631583316 /nfs/dbraw/zinc/58/33/16/631583316.db2.gz FYOWLXXPRSSNLB-ONGXEEELSA-N 0 0 245.282 1.199 10 30 BDEERN C[C@H](S)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000044493835 631817876 /nfs/dbraw/zinc/81/78/76/631817876.db2.gz HEHOPWRJPRMUBH-QMMMGPOBSA-N 0 0 245.369 1.928 10 30 BDEERN C[C@H](O)[C@H](C)Nc1nc(Cl)c(C#N)s1 ZINC000307401666 632569692 /nfs/dbraw/zinc/56/96/92/632569692.db2.gz BRYATFUMCWNUEJ-WHFBIAKZSA-N 0 0 231.708 1.849 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccccc1 ZINC000255661146 632682984 /nfs/dbraw/zinc/68/29/84/632682984.db2.gz CZZPSYPIXGMUML-GQYWMQPJSA-N 0 0 200.241 1.728 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cc(C#N)nc(C)n2)C1 ZINC000308268145 633222201 /nfs/dbraw/zinc/22/22/01/633222201.db2.gz BELPCUTXNVXYPK-NSHDSACASA-N 0 0 244.298 1.462 10 30 BDEERN Cc1cnc([C@H](C)NCCO[C@H](C)C#N)o1 ZINC000304238083 635938062 /nfs/dbraw/zinc/93/80/62/635938062.db2.gz MZYHJWFWHTXTAA-SCZZXKLOSA-N 0 0 223.276 1.562 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000320597340 636280769 /nfs/dbraw/zinc/28/07/69/636280769.db2.gz AVUHTZSHQDLWNX-IJLUTSLNSA-N 0 0 241.331 1.245 10 30 BDEERN C=CCOc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)cc1 ZINC000346529989 637163420 /nfs/dbraw/zinc/16/34/20/637163420.db2.gz UYYLMZWRNKKQQR-WDEREUQCSA-N 0 0 249.310 1.751 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C(F)(F)C(F)F ZINC000226699330 640790291 /nfs/dbraw/zinc/79/02/91/640790291.db2.gz OYJFDNRQWKFTQK-WDSKDSINSA-N 0 0 238.184 1.695 10 30 BDEERN C#CC[C@@H](CC)Nc1cc[nH+]cc1C(=O)[O-] ZINC000228975847 640908339 /nfs/dbraw/zinc/90/83/39/640908339.db2.gz XVDFVFRXHKJZLV-SECBINFHSA-N 0 0 218.256 1.994 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccnc(F)c1 ZINC000061890331 641004966 /nfs/dbraw/zinc/00/49/66/641004966.db2.gz VFLZDQVJNDUAJW-ZJUUUORDSA-N 0 0 233.246 1.643 10 30 BDEERN C#C[C@@H](CC)Nc1nc(C)ccc1C(=O)[O-] ZINC000230022863 641006738 /nfs/dbraw/zinc/00/67/38/641006738.db2.gz BVIWAFSJAKMVGL-VIFPVBQESA-N 0 0 218.256 1.912 10 30 BDEERN COC(=O)N[C@@H](C(=O)OCCCC#N)C(C)C ZINC000172185271 641044043 /nfs/dbraw/zinc/04/40/43/641044043.db2.gz IWDWBJSMBDQNEW-SECBINFHSA-N 0 0 242.275 1.214 10 30 BDEERN C#CCC(C)(C)C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000191837012 641946788 /nfs/dbraw/zinc/94/67/88/641946788.db2.gz LZHITKDWZTXHJB-MNOVXSKESA-N 0 0 223.316 1.123 10 30 BDEERN C#CCCCCNC(=O)N1CCS[C@@H](C)C1 ZINC000155041564 642369099 /nfs/dbraw/zinc/36/90/99/642369099.db2.gz GSIKWYREPUMXEE-NSHDSACASA-N 0 0 240.372 1.937 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1[NH2+]C[C@H](O)C1CC1 ZINC000070884745 642447881 /nfs/dbraw/zinc/44/78/81/642447881.db2.gz ICSJQYCILJBCES-SRVKXCTJSA-N 0 0 208.305 1.429 10 30 BDEERN CC#CCCNC(=O)[C@H]1CCO[C@H]1CC ZINC000233938648 642710049 /nfs/dbraw/zinc/71/00/49/642710049.db2.gz ZQSNZVKMHXMPNB-QWRGUYRKSA-N 0 0 209.289 1.331 10 30 BDEERN C=CCOC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000120013421 643067714 /nfs/dbraw/zinc/06/77/14/643067714.db2.gz GUZFZADHTLLHCG-GFCCVEGCSA-N 0 0 241.331 1.903 10 30 BDEERN C[C@H](OC(=O)CSCC#N)[C@@H]1CCOC1 ZINC000175282133 643089905 /nfs/dbraw/zinc/08/99/05/643089905.db2.gz DPMYOYRGNRIZTP-DTWKUNHWSA-N 0 0 229.301 1.211 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)CC#N ZINC000300657777 643366792 /nfs/dbraw/zinc/36/67/92/643366792.db2.gz WXJDXNMEPCNFID-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000234100653 643468447 /nfs/dbraw/zinc/46/84/47/643468447.db2.gz VFBGDFXIVZQFTF-DTWKUNHWSA-N 0 0 234.259 1.035 10 30 BDEERN C#CCCCC(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000192153264 644132983 /nfs/dbraw/zinc/13/29/83/644132983.db2.gz FEGQQEYZAWZSAM-CYBMUJFWSA-N 0 0 245.326 1.678 10 30 BDEERN C#CC[C@H](OC(=O)[C@@H]1C[C@H]1C(=O)OC)C(C)C ZINC000245438127 644526725 /nfs/dbraw/zinc/52/67/25/644526725.db2.gz XOIBUZPDGJZMPR-MXWKQRLJSA-N 0 0 238.283 1.387 10 30 BDEERN C=CCOc1ccccc1C=NNC(N)=S ZINC000252447172 644850623 /nfs/dbraw/zinc/85/06/23/644850623.db2.gz GSHZWJCRVYNISZ-UHFFFAOYSA-N 0 0 235.312 1.419 10 30 BDEERN NC(=S)NN=C1CCC[C@H](C(F)(F)F)C1 ZINC000252664892 644873846 /nfs/dbraw/zinc/87/38/46/644873846.db2.gz SOAURHMELIEDKY-YFKPBYRVSA-N 0 0 239.266 1.928 10 30 BDEERN COCC1CC(Nc2ncccc2C#N)C1 ZINC000713997894 712476810 /nfs/dbraw/zinc/47/68/10/712476810.db2.gz WHSWWGZSRXIAEK-UHFFFAOYSA-N 0 0 217.272 1.790 10 30 BDEERN C#CC[C@H](COC)[NH2+]Cc1cccc(F)c1[O-] ZINC000716858068 712570675 /nfs/dbraw/zinc/57/06/75/712570675.db2.gz WXQQCUWHIGRDPH-LLVKDONJSA-N 0 0 237.274 1.659 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cc(C#N)nc(C)n2)C1 ZINC000308268144 711517383 /nfs/dbraw/zinc/51/73/83/711517383.db2.gz BELPCUTXNVXYPK-LLVKDONJSA-N 0 0 244.298 1.462 10 30 BDEERN CCCCCCCC(=O)N1CCOC[C@@H]1CO ZINC000168536272 711684568 /nfs/dbraw/zinc/68/45/68/711684568.db2.gz CEKUFSSXNZCDRA-LBPRGKRZSA-N 0 0 243.347 1.567 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700648194 712001713 /nfs/dbraw/zinc/00/17/13/712001713.db2.gz WKAAPOOUZCCRRR-CHWSQXEVSA-N 0 0 244.294 1.546 10 30 BDEERN C#CC1(O)CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1 ZINC000708142794 712183221 /nfs/dbraw/zinc/18/32/21/712183221.db2.gz OIKDYRHYBIJYDH-ZSBIGDGJSA-N 0 0 233.311 1.019 10 30 BDEERN CSC1CC(Nc2ncncc2C#N)C1 ZINC000708275025 712185342 /nfs/dbraw/zinc/18/53/42/712185342.db2.gz QCDIVKUBHLNVIE-UHFFFAOYSA-N 0 0 220.301 1.076 10 30 BDEERN C#CCCCS(=O)(=O)N1CCS[C@@H](C)C1 ZINC000710070695 712244267 /nfs/dbraw/zinc/24/42/67/712244267.db2.gz YTPMDIXBCAUIJC-JTQLQIEISA-N 0 0 247.385 1.167 10 30 BDEERN C#CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1 ZINC000710303388 712250997 /nfs/dbraw/zinc/25/09/97/712250997.db2.gz AIBWIFOXWMPYAJ-SECBINFHSA-N 0 0 233.267 1.514 10 30 BDEERN C#CC[C@@H](COC)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000716867235 712579291 /nfs/dbraw/zinc/57/92/91/712579291.db2.gz PZHABKHMZONOAU-USZNOCQGSA-N 0 0 221.300 1.187 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@H](C)c1cn(C)nn1 ZINC000720524115 712849372 /nfs/dbraw/zinc/84/93/72/712849372.db2.gz OEXXWWHETDMMMB-SECBINFHSA-N 0 0 249.318 1.322 10 30 BDEERN C[C@@H](N[C@@H](C)CCC#N)c1cn(C)nn1 ZINC000720610174 712858470 /nfs/dbraw/zinc/85/84/70/712858470.db2.gz FIRIJRLTLRMZMO-DTWKUNHWSA-N 0 0 207.281 1.158 10 30 BDEERN CC[C@]1(C(=O)[O-])CCC[N@H+](CC2(C#N)CC2)C1 ZINC000691536735 968908668 /nfs/dbraw/zinc/90/86/68/968908668.db2.gz QZGNDUWDAANVPU-ZDUSSCGKSA-N 0 0 236.315 1.867 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H]1CCCSC1)C(=O)[O-] ZINC000324528613 971129124 /nfs/dbraw/zinc/12/91/24/971129124.db2.gz YXLKIMWVKHRAIF-RKDXNWHRSA-N 0 0 215.318 1.358 10 30 BDEERN C=C(CC)C[NH2+][C@@](C)(COC)C(=O)[O-] ZINC000328559417 971501911 /nfs/dbraw/zinc/50/19/11/971501911.db2.gz DPBZBWSZEMCGLN-JTQLQIEISA-N 0 0 201.266 1.032 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CSC)C1 ZINC000380133982 971679040 /nfs/dbraw/zinc/67/90/40/971679040.db2.gz XIBMBCHKLJKMRE-ZJUUUORDSA-N 0 0 229.345 1.701 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCCCC#N ZINC000397009599 951497668 /nfs/dbraw/zinc/49/76/68/951497668.db2.gz HVHQOMFLLWCORX-GHMZBOCLSA-N 0 0 224.304 1.865 10 30 BDEERN CC(C)[C@H]([NH2+]Cc1ccc(CC#N)cc1)C(=O)[O-] ZINC000399131335 951635592 /nfs/dbraw/zinc/63/55/92/951635592.db2.gz XJTDTGHRMRKBFT-ZDUSSCGKSA-N 0 0 246.310 1.951 10 30 BDEERN CC[C@@](COC)([NH2+]CCCCC#N)C(=O)[O-] ZINC000382255947 971805577 /nfs/dbraw/zinc/80/55/77/971805577.db2.gz WBRVXSOCLBPFSA-NSHDSACASA-N 0 0 228.292 1.150 10 30 BDEERN C#CC[N@H+](C)CCOc1ccccc1C(=O)[O-] ZINC000383685613 971887459 /nfs/dbraw/zinc/88/74/59/971887459.db2.gz CZKUJAFARDUKDK-UHFFFAOYSA-N 0 0 233.267 1.329 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@H](C)[C@H]1C(=O)[O-] ZINC000395263726 968222374 /nfs/dbraw/zinc/22/23/74/968222374.db2.gz YMVDKRZLRJMQNT-QWRGUYRKSA-N 0 0 227.304 1.374 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@H](C)[C@@H]1C(=O)[O-] ZINC000395263728 968222720 /nfs/dbraw/zinc/22/27/20/968222720.db2.gz YMVDKRZLRJMQNT-WDEREUQCSA-N 0 0 227.304 1.374 10 30 BDEERN C[C@@H]1CCC[N@H+](CC2(C#N)CC2)[C@@H]1C(=O)[O-] ZINC000691554624 968909752 /nfs/dbraw/zinc/90/97/52/968909752.db2.gz SIJUMOWOIAHHAN-ZJUUUORDSA-N 0 0 222.288 1.475 10 30 BDEERN C[C@@H](C#N)OCC[N@H+](C)C1(C(=O)[O-])CCCC1 ZINC000393883480 972656136 /nfs/dbraw/zinc/65/61/36/972656136.db2.gz OLPIKGPWOFEQMI-JTQLQIEISA-N 0 0 240.303 1.244 10 30 BDEERN COCCN(CCC#N)CCC(C)(C)C(=O)[O-] ZINC000395604833 972810047 /nfs/dbraw/zinc/81/00/47/972810047.db2.gz FHZYBFLAKOWZQI-UHFFFAOYSA-N 0 0 242.319 1.349 10 30 BDEERN CCCC[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000694562007 976699324 /nfs/dbraw/zinc/69/93/24/976699324.db2.gz YWZINJCCUBMBAF-PWSUYJOCSA-N 0 0 224.304 1.865 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H](OC)C1CCCCC1)C(=O)[O-] ZINC000695105385 976779232 /nfs/dbraw/zinc/77/92/32/976779232.db2.gz ABEBYNQSVPFCAZ-NEPJUHHUSA-N 0 0 241.331 1.811 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](CCCCC(=O)[O-])C1 ZINC000709563738 977460455 /nfs/dbraw/zinc/46/04/55/977460455.db2.gz SVCGMKBNKYQCNL-LLVKDONJSA-N 0 0 209.289 1.587 10 30 BDEERN C=CC[C@H](C)[N@@H+]1CC[C@@](OC)(C(=O)[O-])C1 ZINC000715023962 977688961 /nfs/dbraw/zinc/68/89/61/977688961.db2.gz QKAVSNOHHNMMIX-ONGXEEELSA-N 0 0 213.277 1.127 10 30 BDEERN C=CCCC[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715622169 977774650 /nfs/dbraw/zinc/77/46/50/977774650.db2.gz KWBBGUBMKQHJOY-YUMQZZPRSA-N 0 0 219.231 1.508 10 30 BDEERN C[C@H]1[C@@H](C(=O)[O-])CC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721583535 978119772 /nfs/dbraw/zinc/11/97/72/978119772.db2.gz FQUFBAPVIAFYOW-CABZTGNLSA-N 0 0 245.282 1.248 10 30 BDEERN Cc1cc(C#CC(=O)OC(C)(C)C)no1 ZINC000685953610 538898107 /nfs/dbraw/zinc/89/81/07/538898107.db2.gz NKAQPRYEWWALIR-UHFFFAOYSA-N 0 0 207.229 1.676 10 30 BDEERN CCN1CC[C@H]1C#CC(=O)OC(C)(C)C ZINC000685953902 538898848 /nfs/dbraw/zinc/89/88/48/538898848.db2.gz QHKVPQAGCNFQPT-SNVBAGLBSA-N 0 0 209.289 1.426 10 30 BDEERN C[C@@H](C#CC(=O)OC(C)(C)C)n1cncn1 ZINC000685954154 538899132 /nfs/dbraw/zinc/89/91/32/538899132.db2.gz SSKREQJQIKBMOO-VIFPVBQESA-N 0 0 221.260 1.184 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cnsc1 ZINC000685954277 538899384 /nfs/dbraw/zinc/89/93/84/538899384.db2.gz UGJLDGRHZXSZQQ-UHFFFAOYSA-N 0 0 209.270 1.836 10 30 BDEERN CN(CC(=O)CC[C@@H]1CO1)C(=O)OC(C)(C)C ZINC000685959671 538906866 /nfs/dbraw/zinc/90/68/66/538906866.db2.gz PUIRPUKRYYSJBU-SNVBAGLBSA-N 0 0 243.303 1.601 10 30 BDEERN CCC(=O)C(=N)[C@H](C)OCc1ccccc1 ZINC000685961623 538908469 /nfs/dbraw/zinc/90/84/69/538908469.db2.gz MGDYSIMJFMKNCM-GXFFZTMASA-N 0 0 219.284 1.674 10 30 BDEERN C=CC(=O)[C@@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685961897 538909139 /nfs/dbraw/zinc/90/91/39/538909139.db2.gz PXCGQINXCOFELN-RKDXNWHRSA-N 0 0 225.288 1.902 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@H]1[C@H](C)C1(F)F ZINC000408231421 136212694 /nfs/dbraw/zinc/21/26/94/136212694.db2.gz HVKODEWWLAPHDN-XLPZGREQSA-N 0 0 216.231 1.696 10 30 BDEERN C=C[C@H](CCC(=O)OCC)NC(=O)OC ZINC000034146041 187321792 /nfs/dbraw/zinc/32/17/92/187321792.db2.gz KPKUVVDIZJKERG-MRVPVSSYSA-N 0 0 215.249 1.240 10 30 in-vitro BDEERN Cc1cc(CNc2c(C#N)c(C)nn2C)no1 ZINC000111350201 178042277 /nfs/dbraw/zinc/04/22/77/178042277.db2.gz UCLDVMIHSMITSQ-UHFFFAOYSA-N 0 0 231.259 1.509 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@H]1CC[C@H]1C ZINC000307603306 398179093 /nfs/dbraw/zinc/17/90/93/398179093.db2.gz ZJVCKOBIWBEJNQ-VGMNWLOBSA-N 0 0 201.335 1.856 10 30 BDEERN Cc1nn(C)cc1[C@H]1CC[C@](C)(C=O)O1 ZINC000306737069 398185670 /nfs/dbraw/zinc/18/56/70/398185670.db2.gz YMNDLXVBEPXXQD-GHMZBOCLSA-N 0 0 208.261 1.538 10 30 BDEERN Cc1cc(N2CCCC2=O)ccc1C#CCO ZINC000037556499 178113371 /nfs/dbraw/zinc/11/33/71/178113371.db2.gz QQTMPOSJMGHJTA-UHFFFAOYSA-N 0 0 229.279 1.466 10 30 BDEERN Cc1cc(N2CC[C@@H](CCO)C2)cc(C#N)n1 ZINC000308279933 178118176 /nfs/dbraw/zinc/11/81/76/178118176.db2.gz PPJMMWTXKUKUBF-NSHDSACASA-N 0 0 231.299 1.470 10 30 BDEERN Cc1cc(NC(=O)C2CC2)ccc1C#CCO ZINC000037548959 178124944 /nfs/dbraw/zinc/12/49/44/178124944.db2.gz LRNFYIYADYIWQM-UHFFFAOYSA-N 0 0 229.279 1.687 10 30 BDEERN Cc1cc(N[C@H](C)[C@@H](C)CO)c(C#N)c(C)n1 ZINC000123696844 178186078 /nfs/dbraw/zinc/18/60/78/178186078.db2.gz XSCAMAVZJXVQMF-WCBMZHEXSA-N 0 0 233.315 1.999 10 30 BDEERN Cc1cc(Sc2ncnn2C)c(C#N)c(C)n1 ZINC000228074164 178219746 /nfs/dbraw/zinc/21/97/46/178219746.db2.gz QZNMPYQRNKTLLK-UHFFFAOYSA-N 0 0 245.311 1.850 10 30 BDEERN Cc1cc([C@H](C#N)NCCO)ccc1F ZINC000053708297 178243761 /nfs/dbraw/zinc/24/37/61/178243761.db2.gz PKGZZGWBHRJZCM-NSHDSACASA-N 0 0 208.236 1.281 10 30 BDEERN Cc1cc(N2CCOCC2)ccc1C#N ZINC000089065374 259305679 /nfs/dbraw/zinc/30/56/79/259305679.db2.gz NGYRSEVPDYULMJ-UHFFFAOYSA-N 0 0 202.257 1.703 10 30 BDEERN Cc1cc2ncn(CC[C@H](N)C#N)c2cc1C ZINC000062439898 178305977 /nfs/dbraw/zinc/30/59/77/178305977.db2.gz XZDDKLSLPGCGLL-NSHDSACASA-N 0 0 228.299 1.894 10 30 BDEERN CCC(CC)N(C)c1cc(/C(N)=N/O)ccn1 ZINC000036789158 168368812 /nfs/dbraw/zinc/36/88/12/168368812.db2.gz YSOFBISPOYPGLB-UHFFFAOYSA-N 0 0 236.319 1.801 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CO[C@@H](C)C2 ZINC000401877695 538950608 /nfs/dbraw/zinc/95/06/08/538950608.db2.gz MPXPSYXQALALRU-GDPRMGEGSA-N 0 0 214.261 1.132 10 30 BDEERN C#CC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1 ZINC000405679081 538960683 /nfs/dbraw/zinc/96/06/83/538960683.db2.gz KJANPOCAPPOMRY-UHFFFAOYSA-N 0 0 223.272 1.446 10 30 BDEERN C#CC(=O)[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C ZINC000405798129 538961175 /nfs/dbraw/zinc/96/11/75/538961175.db2.gz OIIFTISLFOSHEO-ZJUUUORDSA-N 0 0 237.299 1.882 10 30 BDEERN COC(=O)C#C[C@@H](O)c1ccc(C)cc1 ZINC000143928132 342690792 /nfs/dbraw/zinc/69/07/92/342690792.db2.gz XLJJTSOKZODQSI-LLVKDONJSA-N 0 0 204.225 1.205 10 30 BDEERN C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)C1CC1 ZINC000405914768 538961393 /nfs/dbraw/zinc/96/13/93/538961393.db2.gz MDNWNWNALQYSMK-JTQLQIEISA-N 0 0 237.299 1.882 10 30 BDEERN C#CC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000405937431 538961654 /nfs/dbraw/zinc/96/16/54/538961654.db2.gz BNRBWFOJGCUQOS-JTQLQIEISA-N 0 0 223.272 1.492 10 30 BDEERN O=c1c2ccsc2ncn1CC[C@H]1CO1 ZINC000306648834 361844025 /nfs/dbraw/zinc/84/40/25/361844025.db2.gz QCUZBPCBZLLMGU-ZETCQYMHSA-N 0 0 222.269 1.247 10 30 BDEERN CC(C)(C)C(=O)C[n+]1ccccc1/C=N/[O-] ZINC000001919978 342713434 /nfs/dbraw/zinc/71/34/34/342713434.db2.gz HRTUWHXSTRMGLN-UHFFFAOYSA-O 0 0 221.280 1.397 10 30 BDEERN COC(=O)c1ccccc1OC[C@@H]1CO1 ZINC000005119353 342758288 /nfs/dbraw/zinc/75/82/88/342758288.db2.gz CDNNMNLILHWPMH-QMMMGPOBSA-N 0 0 208.213 1.251 10 30 BDEERN COc1cc(-c2ccc(C#N)cc2)n[nH]c1=O ZINC000146770637 342771426 /nfs/dbraw/zinc/77/14/26/342771426.db2.gz NCNBHOMQYKUXKG-UHFFFAOYSA-N 0 0 227.223 1.317 10 30 BDEERN C[C@@H]1CC2(CCC2)CN1S(=O)(=O)CCC#N ZINC000336266373 342796909 /nfs/dbraw/zinc/79/69/09/342796909.db2.gz ALDOVVGYJSAWDO-SNVBAGLBSA-N 0 0 242.344 1.494 10 30 BDEERN N#C[C@]1([C@H](O)c2cscn2)CCOC1 ZINC000127023098 342814077 /nfs/dbraw/zinc/81/40/77/342814077.db2.gz NHARWEGGYNRBRB-RKDXNWHRSA-N 0 0 210.258 1.107 10 30 BDEERN N#C[C@]1([C@@H](O)c2cscn2)CCOC1 ZINC000127022944 342814165 /nfs/dbraw/zinc/81/41/65/342814165.db2.gz NHARWEGGYNRBRB-DTWKUNHWSA-N 0 0 210.258 1.107 10 30 BDEERN C=CCNc1ncc(C(=O)N[C@H]2C[C@@H]2C)s1 ZINC000128590384 398288879 /nfs/dbraw/zinc/28/88/79/398288879.db2.gz UDNDHCUHVVWALC-YUMQZZPRSA-N 0 0 237.328 1.879 10 30 BDEERN Cc1ncsc1C(=NN)NC(C)(C)C ZINC000042036951 361927071 /nfs/dbraw/zinc/92/70/71/361927071.db2.gz FQKZONKYXNPFRG-UHFFFAOYSA-N 0 0 212.322 1.460 10 30 BDEERN C=CCOCCNCc1csc(COC)n1 ZINC000381561503 539003527 /nfs/dbraw/zinc/00/35/27/539003527.db2.gz RLMCWCXGLCVUOX-UHFFFAOYSA-N 0 0 242.344 1.582 10 30 BDEERN C#CCOc1ncccc1Br ZINC000042376486 361989013 /nfs/dbraw/zinc/98/90/13/361989013.db2.gz PVZZIVYTPRSXSB-UHFFFAOYSA-N 0 0 212.046 1.856 10 30 BDEERN COC(=O)CC(=O)C#Cc1ccccc1 ZINC000308799503 342871981 /nfs/dbraw/zinc/87/19/81/342871981.db2.gz JVEXNBSKHLJCGQ-UHFFFAOYSA-N 0 0 202.209 1.170 10 30 BDEERN C=C(Br)CNc1ncns1 ZINC000134723585 342880416 /nfs/dbraw/zinc/88/04/16/342880416.db2.gz WVUJFNAXYRPIDH-UHFFFAOYSA-N 0 0 220.095 1.859 10 30 BDEERN CC(C)OCC(C)(C)Nc1ccc(C#N)cn1 ZINC000396339381 398324604 /nfs/dbraw/zinc/32/46/04/398324604.db2.gz BMHLXEFVKRAMBW-UHFFFAOYSA-N 0 0 233.315 1.991 10 30 BDEERN COC(/C=C/C(=O)C(F)(F)Cl)OC ZINC000575433884 398327919 /nfs/dbraw/zinc/32/79/19/398327919.db2.gz TTZSWCNJSCUZOS-ONEGZZNKSA-N 0 0 214.595 1.562 10 30 BDEERN C#Cc1cccc(N[C@H](C)C(=O)NCCOC)c1 ZINC000020369399 187205548 /nfs/dbraw/zinc/20/55/48/187205548.db2.gz LUQDYQWZCTXXPH-LLVKDONJSA-N 0 0 246.310 1.231 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccccc1C#N ZINC000019835515 187205708 /nfs/dbraw/zinc/20/57/08/187205708.db2.gz KTSJKHPRJIILAK-NSHDSACASA-N 0 0 217.224 1.321 10 30 BDEERN C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccccn1 ZINC000034353861 187208563 /nfs/dbraw/zinc/20/85/63/187208563.db2.gz MAGNANJTNPBBMV-LLVKDONJSA-N 0 0 235.239 1.415 10 30 BDEERN C=CCCC(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000177799917 187228150 /nfs/dbraw/zinc/22/81/50/187228150.db2.gz LFNOPLMUHDNVLK-GFCCVEGCSA-N 0 0 233.315 1.840 10 30 BDEERN CC#CCNS(=O)(=O)c1ccccc1C ZINC000161227507 343204685 /nfs/dbraw/zinc/20/46/85/343204685.db2.gz IAPSVNLBXCPOKT-UHFFFAOYSA-N 0 0 223.297 1.297 10 30 BDEERN C#CCC[C@@H](C#N)NC(=O)OC(C)(C)C ZINC000238198453 343251366 /nfs/dbraw/zinc/25/13/66/343251366.db2.gz XCFPILPFQVRYCZ-VIFPVBQESA-N 0 0 208.261 1.817 10 30 BDEERN N#Cc1ccc(CN2CCCC2=O)c(F)c1 ZINC000019486496 187252492 /nfs/dbraw/zinc/25/24/92/187252492.db2.gz BVNMRZHRMDHYIQ-UHFFFAOYSA-N 0 0 218.231 1.820 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CCO[C@H]1C ZINC000120068493 136292410 /nfs/dbraw/zinc/29/24/10/136292410.db2.gz MTLULVVVEAFLQR-QWRGUYRKSA-N 0 0 209.289 1.474 10 30 BDEERN CCOc1ccccc1NC(=O)C/C(N)=N/O ZINC000021969273 187254428 /nfs/dbraw/zinc/25/44/28/187254428.db2.gz PQUNOIZTDKDTEK-UHFFFAOYSA-N 0 0 237.259 1.160 10 30 BDEERN N#CCN1c2ccc(N)cc2CCCC1=O ZINC000035323026 187258452 /nfs/dbraw/zinc/25/84/52/187258452.db2.gz MJQSFBMGYFYKOB-UHFFFAOYSA-N 0 0 215.256 1.462 10 30 BDEERN COC(=O)c1sccc1N/C=N/O ZINC000039084836 343381628 /nfs/dbraw/zinc/38/16/28/343381628.db2.gz BIYIYCIEJSNTCP-UHFFFAOYSA-N 0 0 200.219 1.364 10 30 BDEERN CC=C=CC(=O)CP(=O)(OC)OC ZINC000148754025 343394611 /nfs/dbraw/zinc/39/46/11/343394611.db2.gz QZWVLYCFBGIJME-UHFFFAOYSA-N 0 0 204.162 1.455 10 30 BDEERN N#Cc1ccnc(-c2cccc(C#N)n2)c1 ZINC000072204194 187260714 /nfs/dbraw/zinc/26/07/14/187260714.db2.gz OUOHIAWXRQXONK-UHFFFAOYSA-N 0 0 206.208 1.887 10 30 BDEERN N#CCCN(c1ccnc(C(N)=O)c1)C1CC1 ZINC000042549452 187265331 /nfs/dbraw/zinc/26/53/31/187265331.db2.gz WZAIMFRRZRYYKM-UHFFFAOYSA-N 0 0 230.271 1.063 10 30 BDEERN N#CCCN(c1ccc([N+](=O)[O-])cn1)C1CC1 ZINC000042549499 187265977 /nfs/dbraw/zinc/26/59/77/187265977.db2.gz NATIHNZUWDBSAO-UHFFFAOYSA-N 0 0 232.243 1.872 10 30 BDEERN N#Cc1cn2nnnc2c2sccc21 ZINC000536960549 343652430 /nfs/dbraw/zinc/65/24/30/343652430.db2.gz WOBUWDXRHJMECO-UHFFFAOYSA-N 0 0 201.214 1.211 10 30 BDEERN Cc1nccn1CC[NH2+][C@H]1CCCC[C@H]1C#N ZINC000379918484 343655152 /nfs/dbraw/zinc/65/51/52/343655152.db2.gz PJGWWPVWQAQRRD-STQMWFEESA-N 0 0 232.331 1.864 10 30 BDEERN COC(=O)COCC#Cc1ccc(F)cc1 ZINC000205951287 343663264 /nfs/dbraw/zinc/66/32/64/343663264.db2.gz JCAOAPTXVULGDG-UHFFFAOYSA-N 0 0 222.215 1.367 10 30 BDEERN C[C@H]1CN(C(=O)C(C)(C)C#N)C[C@H](C)O1 ZINC000044318140 133503374 /nfs/dbraw/zinc/50/33/74/133503374.db2.gz VVBOMXZLFMIPJF-IUCAKERBSA-N 0 0 210.277 1.172 10 30 BDEERN Cc1cccc(CCNC(=O)[C@H](C)/C(N)=N/O)c1 ZINC000051671530 187271443 /nfs/dbraw/zinc/27/14/43/187271443.db2.gz ZSOZDZYWKNHVGX-SNVBAGLBSA-N 0 0 249.314 1.036 10 30 BDEERN CCN(CC)C(=O)C#CBr ZINC000306381123 343778271 /nfs/dbraw/zinc/77/82/71/343778271.db2.gz WHLBYKOCMKLBGN-UHFFFAOYSA-N 0 0 204.067 1.211 10 30 BDEERN N#Cc1ccc(C2=CC(=O)C=CC2=O)cc1 ZINC000215083060 349856422 /nfs/dbraw/zinc/85/64/22/349856422.db2.gz ZLRZLVGFPUKVML-UHFFFAOYSA-N 0 0 209.204 1.650 10 30 BDEERN N#CCC(=O)N1CCC[C@@H](C(F)F)C1 ZINC000409426831 343799168 /nfs/dbraw/zinc/79/91/68/343799168.db2.gz IUPWVDXYBITSDF-SSDOTTSWSA-N 0 0 202.204 1.404 10 30 BDEERN N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000066345468 187273639 /nfs/dbraw/zinc/27/36/39/187273639.db2.gz HOOUHIHOAOOMPE-UHFFFAOYSA-N 0 0 214.184 1.652 10 30 BDEERN COc1cccc2c1CCN2C(=O)CC#N ZINC000409425053 343818213 /nfs/dbraw/zinc/81/82/13/343818213.db2.gz DXNLISGQEVWVQK-UHFFFAOYSA-N 0 0 216.240 1.498 10 30 BDEERN CCOC[C@@H]1CN(C(=O)CC#N)C[C@@H]1C ZINC000409429654 343806026 /nfs/dbraw/zinc/80/60/26/343806026.db2.gz HTSSXDQFWICGKB-UWVGGRQHSA-N 0 0 210.277 1.031 10 30 BDEERN N#Cc1cccc(OCC2(C=O)CC2)n1 ZINC000409432790 343827440 /nfs/dbraw/zinc/82/74/40/343827440.db2.gz OXMIOJOPFGLSGD-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN Cn1cc(CC=O)c(-c2cccs2)n1 ZINC000409436791 343841238 /nfs/dbraw/zinc/84/12/38/343841238.db2.gz APURSXVYISMMCM-UHFFFAOYSA-N 0 0 206.270 1.890 10 30 BDEERN C=CCn1c(=O)[nH]c(=S)cc1-c1cccnc1 ZINC000409437026 343842416 /nfs/dbraw/zinc/84/24/16/343842416.db2.gz BOVNDOITEBUAIS-UHFFFAOYSA-N 0 0 245.307 1.780 10 30 BDEERN N#CCn1cc(C=O)c(-c2cccnc2)n1 ZINC000409437076 343842439 /nfs/dbraw/zinc/84/24/39/343842439.db2.gz DFKGQFNBECSTLQ-UHFFFAOYSA-N 0 0 212.212 1.281 10 30 BDEERN N#CCn1c(=O)[nH]c(=O)cc1-c1cccs1 ZINC000409440773 343852345 /nfs/dbraw/zinc/85/23/45/343852345.db2.gz ZHLZMFYPNNOVQA-UHFFFAOYSA-N 0 0 233.252 1.201 10 30 BDEERN C#CCn1ccn2nc(-c3cccnc3)cc12 ZINC000409440541 343852472 /nfs/dbraw/zinc/85/24/72/343852472.db2.gz XLDPBKCIBBPQFM-UHFFFAOYSA-N 0 0 222.251 1.831 10 30 BDEERN N#Cc1c(-c2ccccc2)nc(N)[n-]c1=O ZINC000039318966 187354043 /nfs/dbraw/zinc/35/40/43/187354043.db2.gz FOSZENPYKBPMAO-UHFFFAOYSA-N 0 0 212.212 1.303 10 30 BDEERN O=CCc1cn(CCF)nc1-c1cccnc1 ZINC000409441511 343859678 /nfs/dbraw/zinc/85/96/78/343859678.db2.gz YWLPDTDLDOLOGW-UHFFFAOYSA-N 0 0 233.246 1.656 10 30 BDEERN N#C[C@@H](N)c1ccc(N2CCCCC2)o1 ZINC000409441600 343860086 /nfs/dbraw/zinc/86/00/86/343860086.db2.gz PYTZIWQQMLKSIU-SECBINFHSA-N 0 0 205.261 1.793 10 30 BDEERN C#CCn1nc(-c2ccncc2)cc1C#N ZINC000409443692 343862322 /nfs/dbraw/zinc/86/23/22/343862322.db2.gz RQYPCQPEMXTDAF-UHFFFAOYSA-N 0 0 208.224 1.450 10 30 BDEERN N#Cc1cc(-c2cnccn2)nn1CC1CC1 ZINC000409442912 343865274 /nfs/dbraw/zinc/86/52/74/343865274.db2.gz DAQSMAKQSCJUSK-UHFFFAOYSA-N 0 0 225.255 1.622 10 30 BDEERN C#CCn1nc(-c2ccccn2)cc1CO ZINC000409443385 343867300 /nfs/dbraw/zinc/86/73/00/343867300.db2.gz MAEXPMKTLVQEIL-UHFFFAOYSA-N 0 0 213.240 1.071 10 30 BDEERN C#CCNC(=O)c1c[nH]c2cc(N)ccc21 ZINC000040308627 187353550 /nfs/dbraw/zinc/35/35/50/187353550.db2.gz WQCGCNIBKRYKRV-UHFFFAOYSA-N 0 0 213.240 1.113 10 30 BDEERN C#CC(=O)Nc1ccnc(Br)c1 ZINC000307161549 343912604 /nfs/dbraw/zinc/91/26/04/343912604.db2.gz GJZALVKMYWOBCK-UHFFFAOYSA-N 0 0 225.045 1.416 10 30 BDEERN CN(C)c1ccccc1NC(=O)CS ZINC000234253785 343918238 /nfs/dbraw/zinc/91/82/38/343918238.db2.gz XRVIEMKTDKGGEI-UHFFFAOYSA-N 0 0 210.302 1.621 10 30 BDEERN C=C(C)CCNC(=O)C#CBr ZINC000307350830 343924566 /nfs/dbraw/zinc/92/45/66/343924566.db2.gz UBQTUXUGWMPHHS-UHFFFAOYSA-N 0 0 216.078 1.425 10 30 BDEERN N#C[C@]1(NCc2ccccc2)CCCOC1 ZINC000070015622 343947007 /nfs/dbraw/zinc/94/70/07/343947007.db2.gz NPOBIDBQOSAJHK-CYBMUJFWSA-N 0 0 216.284 1.849 10 30 BDEERN C=C=CC(=O)c1ncncc1Br ZINC000307405578 343935885 /nfs/dbraw/zinc/93/58/85/343935885.db2.gz CSUQFARPWJUVTE-UHFFFAOYSA-N 0 0 225.045 1.445 10 30 BDEERN C=CCSc1nc(N)cn2ccnc12 ZINC000307664126 343950462 /nfs/dbraw/zinc/95/04/62/343950462.db2.gz JWUAGTNRSASNLE-UHFFFAOYSA-N 0 0 206.274 1.590 10 30 BDEERN COCC(=O)[C@H](C#N)c1ccccc1OC ZINC000072417145 343955289 /nfs/dbraw/zinc/95/52/89/343955289.db2.gz XGHDRGHGKQDCNB-SNVBAGLBSA-N 0 0 219.240 1.518 10 30 BDEERN C#C[C@@H](NC)c1ccoc1Br ZINC000234449353 343967055 /nfs/dbraw/zinc/96/70/55/343967055.db2.gz RYAUEFNZFHNOOC-SSDOTTSWSA-N 0 0 214.062 1.936 10 30 BDEERN C=CCNc1cc2nc[nH]c(=O)c2cc1N ZINC000052923559 187358908 /nfs/dbraw/zinc/35/89/08/187358908.db2.gz OZFOEUYCJHLNEW-UHFFFAOYSA-N 0 0 216.244 1.103 10 30 BDEERN CC#Cc1cnc2c(cccc2C(N)=O)c1 ZINC000040829471 187289860 /nfs/dbraw/zinc/28/98/60/187289860.db2.gz IUUKYHUSWYCGAA-UHFFFAOYSA-N 0 0 210.236 1.705 10 30 in-vivo BDEERN N#Cc1cn(CCF)nc1-c1ccccn1 ZINC000409439558 344462885 /nfs/dbraw/zinc/46/28/85/344462885.db2.gz PQQGHBOAZRMKCC-UHFFFAOYSA-N 0 0 216.219 1.786 10 30 BDEERN COC(=O)c1c2c([nH]c(=S)c1C#N)CCC2 ZINC000409437575 344463070 /nfs/dbraw/zinc/46/30/70/344463070.db2.gz AEXPARHMAIMRPT-UHFFFAOYSA-N 0 0 234.280 1.517 10 30 BDEERN Cc1nn2ccn(CC(C)C)c2c1C#N ZINC000409437352 344463382 /nfs/dbraw/zinc/46/33/82/344463382.db2.gz FRRNPYVZZXAGMM-UHFFFAOYSA-N 0 0 202.261 1.972 10 30 BDEERN CC#CC[N@@H+]1CC[C@H](Oc2cccnc2)C1 ZINC000152343414 344523295 /nfs/dbraw/zinc/52/32/95/344523295.db2.gz JRZJVZGQKJTSLA-ZDUSSCGKSA-N 0 0 216.284 1.558 10 30 BDEERN N#Cc1cc(N[C@H]2CCC[C@H]2C#N)ncn1 ZINC000381594089 344525273 /nfs/dbraw/zinc/52/52/73/344525273.db2.gz KSHLOZGYJRQTMO-WPRPVWTQSA-N 0 0 213.244 1.452 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)c(C=O)n1 ZINC000238533584 344533636 /nfs/dbraw/zinc/53/36/36/344533636.db2.gz WAECATBPFNJOKL-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN O=CCOc1ccc2c(c1)CCCC2=O ZINC000050161991 344649750 /nfs/dbraw/zinc/64/97/50/344649750.db2.gz OBWJOZNBPHAPMJ-UHFFFAOYSA-N 0 0 204.225 1.783 10 30 BDEERN CCC[C@H](C#N)C(=O)N(C)C[C@@H]1CCCOC1 ZINC000104202433 187292383 /nfs/dbraw/zinc/29/23/83/187292383.db2.gz IHNHFOPVOBWICS-NWDGAFQWSA-N 0 0 238.331 1.811 10 30 BDEERN Cn1cc([C@@H]2CCN(C(=O)C(C)(C)C#N)C2)cn1 ZINC000116113792 344727011 /nfs/dbraw/zinc/72/70/11/344727011.db2.gz TZBPVAIOPQAFJD-SNVBAGLBSA-N 0 0 246.314 1.286 10 30 BDEERN Cc1c[nH]nc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000259963095 344702423 /nfs/dbraw/zinc/70/24/23/344702423.db2.gz SMQINEDPFVMLME-IUCAKERBSA-N 0 0 218.260 1.140 10 30 BDEERN C#C[C@@H](C)NC(=O)c1cc(F)cnc1Cl ZINC000235184613 344839375 /nfs/dbraw/zinc/83/93/75/344839375.db2.gz SDSDUBGTEGTQJP-ZCFIWIBFSA-N 0 0 226.638 1.626 10 30 BDEERN C[C@@H](C#N)n1cnc(Cl)c(Cl)c1=O ZINC000166296546 344846352 /nfs/dbraw/zinc/84/63/52/344846352.db2.gz MIRNJDVDGKBVNS-BYPYZUCNSA-N 0 0 218.043 1.635 10 30 BDEERN CC(C)Sc1cnccc1/C(N)=N/O ZINC000135778036 344889586 /nfs/dbraw/zinc/88/95/86/344889586.db2.gz FBWRIRJDIQYWPY-UHFFFAOYSA-N 0 0 211.290 1.677 10 30 BDEERN O=C(NO)c1cnc(Cl)c(Cl)c1 ZINC000224296741 344890439 /nfs/dbraw/zinc/89/04/39/344890439.db2.gz GPPRGCOLXGRUGZ-UHFFFAOYSA-N 0 0 207.016 1.507 10 30 BDEERN CCc1nc(COS(C)(=O)=O)cs1 ZINC000144626576 344937059 /nfs/dbraw/zinc/93/70/59/344937059.db2.gz JQUBUUOGSZORDC-UHFFFAOYSA-N 0 0 221.303 1.182 10 30 BDEERN C[C@H](S)C(=O)N(C)[C@@H]1CCSC1 ZINC000235547011 344937078 /nfs/dbraw/zinc/93/70/78/344937078.db2.gz DKEJJJPTFIHZIK-NKWVEPMBSA-N 0 0 205.348 1.269 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000235647900 344966277 /nfs/dbraw/zinc/96/62/77/344966277.db2.gz PYVSNCITXZNFRW-YIZRAAEISA-N 0 0 201.335 1.809 10 30 BDEERN CO[C@H](C(=O)N[C@@H]1CCC[C@H]1C#N)C1CC1 ZINC000408286276 345047090 /nfs/dbraw/zinc/04/70/90/345047090.db2.gz KIVLSNGUCGFGRA-AXFHLTTASA-N 0 0 222.288 1.220 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)nc1CN ZINC000238594520 345086714 /nfs/dbraw/zinc/08/67/14/345086714.db2.gz DTCZNOMAAPIYHI-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN N#Cc1cc2c(s1)c(C#N)c[nH]c2=O ZINC000238618980 345095456 /nfs/dbraw/zinc/09/54/56/345095456.db2.gz PVODAYVRJHEDJI-UHFFFAOYSA-N 0 0 201.210 1.333 10 30 BDEERN N#Cc1c[nH]c(OC(F)(F)F)cc1=O ZINC000238708062 345114680 /nfs/dbraw/zinc/11/46/80/345114680.db2.gz HIQWAKPUFHIUQI-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN N#Cc1cc(N)cc(OC(F)(F)F)n1 ZINC000238705137 345114709 /nfs/dbraw/zinc/11/47/09/345114709.db2.gz JZHKFDKKBPBBKZ-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN C#CC[C@@H](N)C(=O)c1ccc(C)c(C)c1 ZINC000226828301 345243544 /nfs/dbraw/zinc/24/35/44/345243544.db2.gz WNJRATSCFZUGGF-GFCCVEGCSA-N 0 0 201.269 1.837 10 30 BDEERN C=CCC1([C@H](C)OC)COC(C)OC1 ZINC000002015473 187301997 /nfs/dbraw/zinc/30/19/97/187301997.db2.gz SZZGKCYDGKYICS-WHXUTIOJSA-N 0 0 200.278 1.977 10 30 BDEERN C=CCN(CCO)c1nc(OC)ncc1Cl ZINC000158673655 345362251 /nfs/dbraw/zinc/36/22/51/345362251.db2.gz GPOGYCXAYMROHB-UHFFFAOYSA-N 0 0 243.694 1.123 10 30 BDEERN O=C[C@@H]1CCS(=O)(=O)c2ccccc21 ZINC000134124286 345399997 /nfs/dbraw/zinc/39/99/97/345399997.db2.gz IESJLJBEELCDLZ-QMMMGPOBSA-N 0 0 210.254 1.147 10 30 BDEERN CC(C)[C@H](C)NC(=O)c1c[nH]c(C#N)c1 ZINC000181147917 187309138 /nfs/dbraw/zinc/30/91/38/187309138.db2.gz RRRKHVFEWHXSNY-QMMMGPOBSA-N 0 0 205.261 1.661 10 30 BDEERN CCOC(=O)C#Cc1cc(C)ccc1O ZINC000675079808 537902549 /nfs/dbraw/zinc/90/25/49/537902549.db2.gz XYPGLOCZTKDTFI-UHFFFAOYSA-N 0 0 204.225 1.615 10 30 BDEERN C#CC#CC#CC#C/C=C\C=C\[C@H](C)OC(C)=O ZINC000213988223 345705106 /nfs/dbraw/zinc/70/51/06/345705106.db2.gz GOISAKYELJRUAA-RTGGNZDQSA-N 0 0 236.270 1.694 10 30 BDEERN Cc1[nH]c2ccccc2c1C=NNC(N)=S ZINC000254578157 345709747 /nfs/dbraw/zinc/70/97/47/345709747.db2.gz OPTOHAXPYRWXHN-UHFFFAOYSA-N 0 0 232.312 1.643 10 30 BDEERN N#Cc1ccc(Br)nc1F ZINC000307443747 345790189 /nfs/dbraw/zinc/79/01/89/345790189.db2.gz CETYGZBCCHBOAJ-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN OC/C=C/C#Cc1ccc(C#C/C=C/CO)cc1 ZINC000034456147 345834071 /nfs/dbraw/zinc/83/40/71/345834071.db2.gz XCVYWKLIBNXPGA-IJIVKGSJSA-N 0 0 238.286 1.487 10 30 BDEERN C=C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)CCC ZINC000034604518 345836987 /nfs/dbraw/zinc/83/69/87/345836987.db2.gz LOKYFUXHMHMKLW-KXUCPTDWSA-N 0 0 200.278 1.854 10 30 BDEERN COc1ccc2c(c1CC=O)CCCC2=O ZINC000144856131 345925695 /nfs/dbraw/zinc/92/56/95/345925695.db2.gz FZKXFMGIENOZKT-UHFFFAOYSA-N 0 0 218.252 1.956 10 30 BDEERN CC[N@@H+]1CC[C@H](Nc2ncccc2C#N)C1 ZINC000389398169 345931170 /nfs/dbraw/zinc/93/11/70/345931170.db2.gz KCVQUQFPZISRLE-NSHDSACASA-N 0 0 216.288 1.459 10 30 BDEERN COC(=O)/C(=C/c1cccc(OC)c1)C(C)=O ZINC000149000106 346075249 /nfs/dbraw/zinc/07/52/49/346075249.db2.gz MZYAXBKFZROFPX-XYOKQWHBSA-N 0 0 234.251 1.841 10 30 BDEERN Cc1nc(C#N)c(N)n1OCc1ccccc1 ZINC000082295266 187314919 /nfs/dbraw/zinc/31/49/19/187314919.db2.gz NDQCOMPZSGYXMY-UHFFFAOYSA-N 0 0 228.255 1.274 10 30 BDEERN NN=C(NC1CC1)c1ccoc1Br ZINC000236205722 346210039 /nfs/dbraw/zinc/21/00/39/346210039.db2.gz UDLKFFWOSLPKKZ-UHFFFAOYSA-N 0 0 244.092 1.414 10 30 BDEERN CC(=O)[C@H](C)N(C)c1ccc(C#N)cc1 ZINC000061954262 346183146 /nfs/dbraw/zinc/18/31/46/346183146.db2.gz UJCUNAVBAGULLL-VIFPVBQESA-N 0 0 202.257 1.972 10 30 BDEERN N#Cc1c(N)nsc1NCC1CCC1 ZINC000236365713 346232877 /nfs/dbraw/zinc/23/28/77/346232877.db2.gz KHZIYHPJJFRFRR-UHFFFAOYSA-N 0 0 208.290 1.809 10 30 BDEERN N#Cc1ccnc(SCCO)c1Cl ZINC000236492811 346244058 /nfs/dbraw/zinc/24/40/58/346244058.db2.gz NZZNUFQQKHLVBE-UHFFFAOYSA-N 0 0 214.677 1.691 10 30 BDEERN CC(=N/O)/C(C)=C1\C(=O)Nc2ncccc21 ZINC000215913962 187319004 /nfs/dbraw/zinc/31/90/04/187319004.db2.gz LQIYYDPGBWALOH-RPSGRMEQSA-N 0 0 217.228 1.657 10 30 BDEERN O=CCCn1cc(Br)cn1 ZINC000062542215 346279032 /nfs/dbraw/zinc/27/90/32/346279032.db2.gz SVUFGAVUBCHIBW-UHFFFAOYSA-N 0 0 203.039 1.235 10 30 BDEERN N#CCCSc1ncnc2[nH]cnc21 ZINC000051036424 346298542 /nfs/dbraw/zinc/29/85/42/346298542.db2.gz ZPNBLNMMMZKUIA-UHFFFAOYSA-N 0 0 205.246 1.359 10 30 BDEERN C#C[C@@H](NN)c1ccc(F)c(Br)c1 ZINC000229790162 346462480 /nfs/dbraw/zinc/46/24/80/346462480.db2.gz VJDYOLGONBBWMO-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN Cc1cccc(N2C[C@H](C#N)CC2=O)c1 ZINC000011894133 179123429 /nfs/dbraw/zinc/12/34/29/179123429.db2.gz MBURJWJFGOIUKT-JTQLQIEISA-N 0 0 200.241 1.872 10 30 BDEERN C[C@@H](O)[C@@H](C)OC1CCC(=NO)CC1 ZINC000164188382 346594703 /nfs/dbraw/zinc/59/47/03/346594703.db2.gz PIDJOBAHBQTGFS-SZBHIRRCSA-N 0 0 201.266 1.545 10 30 BDEERN O=CCCOCCOCCc1ccccc1 ZINC000165659897 346656095 /nfs/dbraw/zinc/65/60/95/346656095.db2.gz OITZVNYVASYDJT-UHFFFAOYSA-N 0 0 222.284 1.851 10 30 BDEERN COCC1(CC(=O)N[C@H]2CCC[C@H]2C#N)CC1 ZINC000401381251 346662629 /nfs/dbraw/zinc/66/26/29/346662629.db2.gz ZODTVYUCQBMJRC-QWRGUYRKSA-N 0 0 236.315 1.612 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@H](C)O[C@@H](C)C2)n1 ZINC000308167125 346712412 /nfs/dbraw/zinc/71/24/12/346712412.db2.gz KAUGUNKNPHVWDD-UWVGGRQHSA-N 0 0 246.314 1.524 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H](C)[C@H]2CCCO2)n1 ZINC000308166192 346712528 /nfs/dbraw/zinc/71/25/28/346712528.db2.gz IKUVJFRSIIPSNC-GXSJLCMTSA-N 0 0 246.314 1.890 10 30 BDEERN N#Cc1cc(N2CCO[C@@H]3CCCC[C@@H]32)ncn1 ZINC000310959994 347333718 /nfs/dbraw/zinc/33/37/18/347333718.db2.gz TXPBINWSSVJQFB-NWDGAFQWSA-N 0 0 244.298 1.496 10 30 BDEERN Cc1cnn(CCNC(=O)c2ccc(C#N)o2)c1 ZINC000310890094 347319204 /nfs/dbraw/zinc/31/92/04/347319204.db2.gz YRMHZFGCZQOLCJ-UHFFFAOYSA-N 0 0 244.254 1.086 10 30 BDEERN N#CCN(C[C@@H]1CCC[C@H](O)C1)C1CC1 ZINC000590603657 347476648 /nfs/dbraw/zinc/47/66/48/347476648.db2.gz ZOOFJBHGDDDFJY-PWSUYJOCSA-N 0 0 208.305 1.525 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@@H]2CCO[C@H]2C)C1 ZINC000149785678 347517570 /nfs/dbraw/zinc/51/75/70/347517570.db2.gz ZHKSOMYNSNAQMF-MBPTXSFVSA-N 0 0 222.288 1.220 10 30 BDEERN Cc1nc(C#N)sc1-c1cccnn1 ZINC000669380955 537992762 /nfs/dbraw/zinc/99/27/62/537992762.db2.gz UDMHPUGZMMWHHU-UHFFFAOYSA-N 0 0 202.242 1.780 10 30 BDEERN N#CCC(=O)OCC(F)(F)C(F)(F)F ZINC000196136087 347806051 /nfs/dbraw/zinc/80/60/51/347806051.db2.gz JDFDJGQTPKHBIA-UHFFFAOYSA-N 0 0 217.093 1.641 10 30 BDEERN CC[C@H](C#N)C(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000593678159 347931611 /nfs/dbraw/zinc/93/16/11/347931611.db2.gz ALTCKOJKCKVIPG-WRWGMCAJSA-N 0 0 238.331 1.856 10 30 BDEERN COC(=O)[C@@]1(C#N)C[C@H]1c1ccccc1 ZINC000196648478 347964603 /nfs/dbraw/zinc/96/46/03/347964603.db2.gz CUDAVJMCZIAPOV-CMPLNLGQSA-N 0 0 201.225 1.857 10 30 BDEERN COc1cccc(/C=N/C[C@@H](C)O)c1O ZINC000308699443 348084970 /nfs/dbraw/zinc/08/49/70/348084970.db2.gz IEKMYMGRYHSNTD-LQGZHCLWSA-N 0 0 209.245 1.201 10 30 BDEERN CC(C)(C)[S@](=O)/N=C/c1cnco1 ZINC000203871824 348230334 /nfs/dbraw/zinc/23/03/34/348230334.db2.gz HDPHENCRWFEMQA-KADSFNECSA-N 0 0 200.263 1.556 10 30 BDEERN Cc1nnc(CN[C@@H]2CCCC[C@@H]2C#N)o1 ZINC000595688576 348314034 /nfs/dbraw/zinc/31/40/34/348314034.db2.gz GAWKZWSKTRVINF-NXEZZACHSA-N 0 0 220.276 1.550 10 30 BDEERN COC(=O)c1ccc([N+](=O)[O-])cc1CCC=O ZINC000584599072 490175183 /nfs/dbraw/zinc/17/51/83/490175183.db2.gz VPULNVHOKMEMTJ-UHFFFAOYSA-N 0 0 237.211 1.513 10 30 BDEERN CC1=C[C@@](C)(O)C=C(Br)C1=O ZINC000205253947 348476593 /nfs/dbraw/zinc/47/65/93/348476593.db2.gz RUWXNKZVUUYCBF-MRVPVSSYSA-N 0 0 217.062 1.545 10 30 BDEERN Cc1[nH]c(=S)[nH]c(=O)c1CCCS ZINC000584657833 490178874 /nfs/dbraw/zinc/17/88/74/490178874.db2.gz JDYWLSFHCFLBLX-UHFFFAOYSA-N 0 0 216.331 1.642 10 30 BDEERN N#Cc1ccc(NC2CC(CO)C2)c(F)c1 ZINC000596565430 348580323 /nfs/dbraw/zinc/58/03/23/348580323.db2.gz ANCXCFSDOLBHOC-UHFFFAOYSA-N 0 0 220.247 1.880 10 30 BDEERN OCCC#Cc1c(F)cc(F)cc1F ZINC000037470701 348611863 /nfs/dbraw/zinc/61/18/63/348611863.db2.gz KGLOWBFHBQJBGK-UHFFFAOYSA-N 0 0 200.159 1.838 10 30 BDEERN COC(=O)NC1=CC(=O)c2ccccc2C1=O ZINC000205591422 348555709 /nfs/dbraw/zinc/55/57/09/348555709.db2.gz SVVHARHDRSKLKS-UHFFFAOYSA-N 0 0 231.207 1.306 10 30 BDEERN CSCC(=O)N[C@@H]1CCCC[C@H]1C#N ZINC000598074902 348878764 /nfs/dbraw/zinc/87/87/64/348878764.db2.gz AYIRFLLVLTWGPX-DTWKUNHWSA-N 0 0 212.318 1.548 10 30 BDEERN C[C@@H](CCC#N)n1nc(N)nc1Br ZINC000725249490 538021755 /nfs/dbraw/zinc/02/17/55/538021755.db2.gz ALCBMQVHWVINCC-YFKPBYRVSA-N 0 0 244.096 1.488 10 30 BDEERN Cc1nccnc1CN[C@@H]1CCCC[C@H]1C#N ZINC000598672515 349019649 /nfs/dbraw/zinc/01/96/49/349019649.db2.gz ABBGURMMRFLMRA-NWDGAFQWSA-N 0 0 230.315 1.957 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000599088329 349090915 /nfs/dbraw/zinc/09/09/15/349090915.db2.gz QFCMIHFPOLVVTP-QWRGUYRKSA-N 0 0 238.331 1.736 10 30 BDEERN C=C(C)C(=O)N1CCC[C@H](C(C)(C)O)C1 ZINC000616573060 349064473 /nfs/dbraw/zinc/06/44/73/349064473.db2.gz WHEAWPRGLAWHGM-JTQLQIEISA-N 0 0 211.305 1.572 10 30 BDEERN N#Cc1c(F)cccc1N[C@H]1CCOC[C@@H]1O ZINC000599178806 349121967 /nfs/dbraw/zinc/12/19/67/349121967.db2.gz QUWTYQFYRIPCHL-RYUDHWBXSA-N 0 0 236.246 1.259 10 30 BDEERN Cc1nn(C)cc1-c1cc(CS)no1 ZINC000725252158 538033688 /nfs/dbraw/zinc/03/36/88/538033688.db2.gz GOLRNTLSLNWUJP-UHFFFAOYSA-N 0 0 209.274 1.813 10 30 BDEERN N#CCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000160644318 349280222 /nfs/dbraw/zinc/28/02/22/349280222.db2.gz GEZLUEUOEQVSAH-CMPLNLGQSA-N 0 0 222.288 1.054 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ccncc1C#N ZINC000309030224 349315730 /nfs/dbraw/zinc/31/57/30/349315730.db2.gz DEOQFIPVYPIQFP-PSASIEDQSA-N 0 0 203.245 1.543 10 30 BDEERN N#C[C@]1(NCc2ccccc2)CCN2CCC[C@H]21 ZINC000228014267 350005792 /nfs/dbraw/zinc/00/57/92/350005792.db2.gz DJKVJVMXUNVPPK-LSDHHAIUSA-N 0 0 241.338 1.907 10 30 BDEERN C[C@@H](C(=O)N[C@H](C#N)C1CC1)C1CCOCC1 ZINC000132817978 191035623 /nfs/dbraw/zinc/03/56/23/191035623.db2.gz VTKZILBENHWIDU-BXKDBHETSA-N 0 0 236.315 1.467 10 30 BDEERN Cc1ncc(N)cc1C(=O)N(C)[C@@H](C)CC#N ZINC000063084944 180163746 /nfs/dbraw/zinc/16/37/46/180163746.db2.gz DEBDSZVQCWELDV-QMMMGPOBSA-N 0 0 232.287 1.346 10 30 BDEERN CN1CCC(=NNc2ccccc2)C1=O ZINC000107802993 191068906 /nfs/dbraw/zinc/06/89/06/191068906.db2.gz ATNFXZSZDQTDBY-JLHYYAGUSA-N 0 0 203.245 1.317 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@H]1CC[C@H](C)O1 ZINC000127877319 191087069 /nfs/dbraw/zinc/08/70/69/191087069.db2.gz XUTLGSWDDNUVQE-OUAUKWLOSA-N 0 0 224.304 1.562 10 30 BDEERN Cc1nc2cc(F)c(NCC#N)cc2c(=O)[nH]1 ZINC000725261905 538087804 /nfs/dbraw/zinc/08/78/04/538087804.db2.gz MZQQULXZOABLCY-UHFFFAOYSA-N 0 0 232.218 1.718 10 30 BDEERN C[C@@](O)(CC=O)C(F)(F)Br ZINC000225655040 350369295 /nfs/dbraw/zinc/36/92/95/350369295.db2.gz NLDPYCQPTYIDIM-SCSAIBSYSA-N 0 0 217.009 1.314 10 30 BDEERN Cc1nn(C)c(OC[C@H]2CCOC2)c1C#N ZINC000104322016 180360337 /nfs/dbraw/zinc/36/03/37/180360337.db2.gz YSSXQNVIWIFHGJ-VIFPVBQESA-N 0 0 221.260 1.016 10 30 BDEERN Cc1nn(C)c(N(C)[C@H](C)CC#N)c1C#N ZINC000104423360 180353532 /nfs/dbraw/zinc/35/35/32/180353532.db2.gz DQPKKVMABYDETK-MRVPVSSYSA-N 0 0 217.276 1.339 10 30 BDEERN Cc1nn(C)c(OC[C@@H]2CCOC2)c1C#N ZINC000104322011 180359702 /nfs/dbraw/zinc/35/97/02/180359702.db2.gz YSSXQNVIWIFHGJ-SECBINFHSA-N 0 0 221.260 1.016 10 30 BDEERN O=c1ccc2cc(OC[C@H]3CO3)ccc2[nH]1 ZINC000034432921 350467992 /nfs/dbraw/zinc/46/79/92/350467992.db2.gz DUPCWZHIWASNPP-JTQLQIEISA-N 0 0 217.224 1.306 10 30 BDEERN N#CCn1cc(CCO)c(-c2ccncc2)n1 ZINC000409441447 350482389 /nfs/dbraw/zinc/48/23/89/350482389.db2.gz XXFAQKYLVRMVAR-UHFFFAOYSA-N 0 0 228.255 1.003 10 30 BDEERN N#CCc1cn(CC#N)nc1C(F)(F)F ZINC000409441158 350482451 /nfs/dbraw/zinc/48/24/51/350482451.db2.gz WWPNQOOBOXCQQD-UHFFFAOYSA-N 0 0 214.150 1.492 10 30 BDEERN Cc1nnc(-n2cc(Cl)cn2)c(C#N)c1C ZINC000040290989 180396218 /nfs/dbraw/zinc/39/62/18/180396218.db2.gz IFOBKKAKKQXBKF-UHFFFAOYSA-N 0 0 233.662 1.804 10 30 BDEERN Cc1nn(C[C@H](N)C#N)c(C)c1Br ZINC000050594768 180390255 /nfs/dbraw/zinc/39/02/55/180390255.db2.gz PNWLBMTWAXPHRS-SSDOTTSWSA-N 0 0 243.108 1.113 10 30 BDEERN CCCCNC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061889389 350532697 /nfs/dbraw/zinc/53/26/97/350532697.db2.gz TXZUKUVYJOOXIS-VHSXEESVSA-N 0 0 209.293 1.778 10 30 BDEERN C/C=C/C#CC#C/C=C/C=C/[C@H](O)CCO ZINC000001633604 191113917 /nfs/dbraw/zinc/11/39/17/191113917.db2.gz XNRITUCAPGELHK-BZSZOABESA-N 0 0 216.280 1.425 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CC(C)C1)[C@H]1CCCO1 ZINC000122323714 362975378 /nfs/dbraw/zinc/97/53/78/362975378.db2.gz RJAAXNVLOUUYAS-QRVCZOOMSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1cccnc1N[C@H]1CCC[C@H](O)C1 ZINC000309519067 350695744 /nfs/dbraw/zinc/69/57/44/350695744.db2.gz AXJGHDUZWGRDJA-QWRGUYRKSA-N 0 0 217.272 1.669 10 30 BDEERN CC[N@@H+]1CC[C@H](NC(=O)C2(C#N)CCCC2)C1 ZINC000334579777 350699472 /nfs/dbraw/zinc/69/94/72/350699472.db2.gz OTLCLPPTOUYUBG-NSHDSACASA-N 0 0 235.331 1.281 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000385082217 350762918 /nfs/dbraw/zinc/76/29/18/350762918.db2.gz WWYNJCGAYXXOLO-JBLDHEPKSA-N 0 0 224.304 1.298 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](C)C[C@@H]1C ZINC000222260633 350777650 /nfs/dbraw/zinc/77/76/50/350777650.db2.gz QJGIASIELRGPFZ-JFGNBEQYSA-N 0 0 209.289 1.489 10 30 BDEERN CC1(CN[C@H]2CCC[C@@H]2C#N)OCCO1 ZINC000306676907 350829606 /nfs/dbraw/zinc/82/96/06/350829606.db2.gz XKCKSARPKVQPBT-ZJUUUORDSA-N 0 0 210.277 1.031 10 30 BDEERN Cc1nsc(N[C@@H]2CCO[C@H]2C)c1C#N ZINC000134603484 180523195 /nfs/dbraw/zinc/52/31/95/180523195.db2.gz QVFVNWAYWNITTP-IONNQARKSA-N 0 0 223.301 1.913 10 30 BDEERN C=C([C@H](O)c1ccn(C)n1)C(F)(F)F ZINC000306702101 350851348 /nfs/dbraw/zinc/85/13/48/350851348.db2.gz HNMOYOBUZDOPOL-ZETCQYMHSA-N 0 0 206.167 1.572 10 30 BDEERN O=C[C@@]1(Cc2csnn2)CCCS1 ZINC000306735434 350904643 /nfs/dbraw/zinc/90/46/43/350904643.db2.gz WCRILGHPKPFJLV-QMMMGPOBSA-N 0 0 214.315 1.545 10 30 BDEERN O=C[C@@]1(Cc2ccncc2)CCCOC1 ZINC000306735713 350905829 /nfs/dbraw/zinc/90/58/29/350905829.db2.gz WPAWUXPABMKZHW-LBPRGKRZSA-N 0 0 205.257 1.620 10 30 BDEERN Cc1ncc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000397880668 350986179 /nfs/dbraw/zinc/98/61/79/350986179.db2.gz AMLFEOVCZIUXCR-MWLCHTKSSA-N 0 0 205.261 1.765 10 30 BDEERN C1C[C@H](NN=C2CCSCC2)CO1 ZINC000306768997 351000886 /nfs/dbraw/zinc/00/08/86/351000886.db2.gz ZWQAKVVBYCKKAZ-VIFPVBQESA-N 0 0 200.307 1.248 10 30 BDEERN N#Cc1ccccc1C1CCN(C(N)=O)CC1 ZINC000616620845 350945409 /nfs/dbraw/zinc/94/54/09/350945409.db2.gz UAAWNDHYZMVPGQ-UHFFFAOYSA-N 0 0 229.283 1.816 10 30 BDEERN C#CCN[C@H]1COc2ccc(Cl)cc21 ZINC000306818481 351086161 /nfs/dbraw/zinc/08/61/61/351086161.db2.gz FBZCPDFTVSXOCV-JTQLQIEISA-N 0 0 207.660 1.996 10 30 BDEERN N#Cc1cccc([C@H]2COCCCN2C(N)=O)c1 ZINC000616649806 351180411 /nfs/dbraw/zinc/18/04/11/351180411.db2.gz ZHMCICWQWMJXRY-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN N#Cc1ccccc1[C@@H]1COCCN(C(N)=O)C1 ZINC000616664360 351219864 /nfs/dbraw/zinc/21/98/64/351219864.db2.gz QREHHTHYNNFIQI-NSHDSACASA-N 0 0 245.282 1.053 10 30 BDEERN Cc1nnc(CN[C@@H]2CCC[C@@H]2C#N)s1 ZINC000380003462 351317780 /nfs/dbraw/zinc/31/77/80/351317780.db2.gz ODDMRODHGWKZKS-RKDXNWHRSA-N 0 0 222.317 1.628 10 30 BDEERN CCNC(=NN)c1ncccc1Br ZINC000231804374 351371631 /nfs/dbraw/zinc/37/16/31/351371631.db2.gz XIXVIIQEEPMHHX-UHFFFAOYSA-N 0 0 243.108 1.074 10 30 BDEERN N#Cc1ncc(F)cc1I ZINC000307131527 351496057 /nfs/dbraw/zinc/49/60/57/351496057.db2.gz UAGAIAUMBWKRGA-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN CC[C@H](S)C(=O)Nc1cnn(CC)c1 ZINC000307165383 351532378 /nfs/dbraw/zinc/53/23/78/351532378.db2.gz NDIZANBSTAMVKQ-QMMMGPOBSA-N 0 0 213.306 1.550 10 30 BDEERN C#C[C@@H](NN)c1cc(Br)oc1C ZINC000307268766 351815593 /nfs/dbraw/zinc/81/55/93/351815593.db2.gz MGIIHQFQNVJSRV-SSDOTTSWSA-N 0 0 229.077 1.488 10 30 BDEERN Cn1cc(Oc2nccc(C#N)c2[N+](=O)[O-])cn1 ZINC000302333978 180663249 /nfs/dbraw/zinc/66/32/49/180663249.db2.gz UXSOJFNFMHATBU-UHFFFAOYSA-N 0 0 245.198 1.387 10 30 BDEERN COC(=O)[C@]1(C)O[C@]1(C)CC(C)(C)OC ZINC000085658126 538102117 /nfs/dbraw/zinc/10/21/17/538102117.db2.gz TUAWRUQJEIDRSQ-MNOVXSKESA-N 0 0 216.277 1.522 10 30 BDEERN C#CC(=O)c1nscc1Br ZINC000404779223 352240222 /nfs/dbraw/zinc/24/02/22/352240222.db2.gz VHAGTNQSPOFXLV-UHFFFAOYSA-N 0 0 216.059 1.722 10 30 BDEERN Cc1cccc(NC/C(N)=N/O)c1Cl ZINC000300914916 363120141 /nfs/dbraw/zinc/12/01/41/363120141.db2.gz SLNAPTYVGRDGDB-UHFFFAOYSA-N 0 0 213.668 1.807 10 30 BDEERN C[C@@H](S)C(=O)N1CCC(F)(F)CC1 ZINC000404894191 352619068 /nfs/dbraw/zinc/61/90/68/352619068.db2.gz MZFWLIRDCRVBNS-ZCFIWIBFSA-N 0 0 209.261 1.562 10 30 BDEERN C#C[C@H](N)c1nscc1Br ZINC000404827278 352574228 /nfs/dbraw/zinc/57/42/28/352574228.db2.gz WAEZQMGYQQIEPM-YFKPBYRVSA-N 0 0 217.091 1.539 10 30 BDEERN N#CCC[N@H+]1CCCCCC[C@H]1C(=O)[O-] ZINC000301036590 352585141 /nfs/dbraw/zinc/58/51/41/352585141.db2.gz UHYHCBHZHWVYBU-JTQLQIEISA-N 0 0 210.277 1.619 10 30 BDEERN C#C[C@@H](NN)c1nscc1Br ZINC000404961568 352646791 /nfs/dbraw/zinc/64/67/91/352646791.db2.gz VNEGPNDMBQZLAZ-RXMQYKEDSA-N 0 0 232.106 1.043 10 30 BDEERN Cc1csc(C[C@@]2(C=O)CCOC2)n1 ZINC000307562979 352652082 /nfs/dbraw/zinc/65/20/82/352652082.db2.gz LYEBSGPHWQDAIX-SNVBAGLBSA-N 0 0 211.286 1.600 10 30 BDEERN COC(=O)NC1(C#N)CCSCC1 ZINC000307567096 352653908 /nfs/dbraw/zinc/65/39/08/352653908.db2.gz TUPNWVKBESZFKU-UHFFFAOYSA-N 0 0 200.263 1.132 10 30 BDEERN C#C[C@@H](NN)c1cscc1Br ZINC000405025319 352689591 /nfs/dbraw/zinc/68/95/91/352689591.db2.gz NOTWAONKYQTSFF-SSDOTTSWSA-N 0 0 231.118 1.648 10 30 BDEERN N#Cc1sc(-n2cncn2)nc1Cl ZINC000307615697 352673493 /nfs/dbraw/zinc/67/34/93/352673493.db2.gz PCLWFXWLZINTDR-UHFFFAOYSA-N 0 0 211.637 1.249 10 30 BDEERN C#CCON[C@@H]1CSc2ccccc21 ZINC000307620245 352680918 /nfs/dbraw/zinc/68/09/18/352680918.db2.gz AVLKVZROKKWGAP-SNVBAGLBSA-N 0 0 205.282 1.988 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177319511 187904735 /nfs/dbraw/zinc/90/47/35/187904735.db2.gz XBBVOCQWNWWDRJ-VHSXEESVSA-N 0 0 249.318 1.377 10 30 BDEERN N#Cc1cccc(-c2cc(CO)ccn2)n1 ZINC000072204196 187940357 /nfs/dbraw/zinc/94/03/57/187940357.db2.gz AUQJPMBBHXKKKS-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN N#Cc1cncc(C(=O)C(F)(F)F)c1 ZINC000095761315 187975205 /nfs/dbraw/zinc/97/52/05/187975205.db2.gz BPKNUFJPIIYQNS-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN Cc1nccc(C(=O)C2=COCCC2)n1 ZINC000160030756 353101399 /nfs/dbraw/zinc/10/13/99/353101399.db2.gz YBYDWHNIFIULTC-UHFFFAOYSA-N 0 0 204.229 1.662 10 30 BDEERN C=CCC(=O)Nc1ccc(N)c(OC)c1 ZINC000054400908 188007428 /nfs/dbraw/zinc/00/74/28/188007428.db2.gz VHXBIYHRPNDSGW-UHFFFAOYSA-N 0 0 206.245 1.792 10 30 BDEERN N#Cc1ccc(Cl)cc1-n1cc(N)cn1 ZINC000062786343 188013526 /nfs/dbraw/zinc/01/35/26/188013526.db2.gz CYZHRFSYNHSOKD-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN Cc1n[nH]cc1CN[C@@H]1CCC[C@H]1C#N ZINC000061892020 188013985 /nfs/dbraw/zinc/01/39/85/188013985.db2.gz IPKWPVHAJBHPLT-GXSJLCMTSA-N 0 0 204.277 1.500 10 30 BDEERN C#C[C@H](C)Nc1cc(Br)ncn1 ZINC000229335191 353126105 /nfs/dbraw/zinc/12/61/05/353126105.db2.gz JKXBSOGHKAQBBL-LURJTMIESA-N 0 0 226.077 1.673 10 30 BDEERN COc1cccc(Cl)c1/C(N)=N/O ZINC000052906775 353131640 /nfs/dbraw/zinc/13/16/40/353131640.db2.gz BWFHOXQYTOYXSI-UHFFFAOYSA-N 0 0 200.625 1.443 10 30 BDEERN C=CCCC(=O)Nc1nc2c(s1)C[NH2+]CC2 ZINC000054400685 188048843 /nfs/dbraw/zinc/04/88/43/188048843.db2.gz FVFWRUAWHWWEJL-UHFFFAOYSA-N 0 0 237.328 1.694 10 30 BDEERN C=CCc1c(C)nc(NCCC)[nH]c1=O ZINC000058824106 188049437 /nfs/dbraw/zinc/04/94/37/188049437.db2.gz WXTMICKMJPAVRX-UHFFFAOYSA-N 0 0 207.277 1.629 10 30 BDEERN C#CCOc1ccc(N)cc1C(=O)NCC ZINC000003627153 188051912 /nfs/dbraw/zinc/05/19/12/188051912.db2.gz RFZMMEWEHGFGFB-UHFFFAOYSA-N 0 0 218.256 1.031 10 30 BDEERN O=CC1([C@@H]2CCSC2)CCOCC1 ZINC000405256992 353152648 /nfs/dbraw/zinc/15/26/48/353152648.db2.gz MVFKRHBKXZFUBE-SECBINFHSA-N 0 0 200.303 1.735 10 30 BDEERN C#CCOc1cc(Br)ncn1 ZINC000160440856 353262974 /nfs/dbraw/zinc/26/29/74/353262974.db2.gz MYSINJMHQCAZLF-UHFFFAOYSA-N 0 0 213.034 1.251 10 30 BDEERN C=CCSCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000075981039 353329890 /nfs/dbraw/zinc/32/98/90/353329890.db2.gz GTTWIBMHUPLGAO-DTWKUNHWSA-N 0 0 214.334 1.613 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CCC[C@H]1C ZINC000232778560 353395946 /nfs/dbraw/zinc/39/59/46/353395946.db2.gz NUOHAVBUFYXUOK-BDAKNGLRSA-N 0 0 201.335 1.952 10 30 BDEERN C=CCCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081586289 353410634 /nfs/dbraw/zinc/41/06/34/353410634.db2.gz NNHGXMHBIBZNTK-JTQLQIEISA-N 0 0 234.303 1.504 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CC[C@@H](C)C1 ZINC000232781043 353417678 /nfs/dbraw/zinc/41/76/78/353417678.db2.gz GQEJNWMBQANFKQ-BDAKNGLRSA-N 0 0 201.335 1.809 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)C1(C#N)CCCC1 ZINC000134260493 353478939 /nfs/dbraw/zinc/47/89/39/353478939.db2.gz WKTQBCFNUUMXBH-VHSXEESVSA-N 0 0 222.288 1.364 10 30 BDEERN C=CCNC(=O)[C@@H]1Cc2ccccc2N1 ZINC000040458775 166386271 /nfs/dbraw/zinc/38/62/71/166386271.db2.gz DUVJIKAKMZDAJV-NSHDSACASA-N 0 0 202.257 1.325 10 30 BDEERN N#CC1(N2C(=O)CCC2=O)CCCCCC1 ZINC000040366019 181029459 /nfs/dbraw/zinc/02/94/59/181029459.db2.gz FECYKAMJNHGNQU-UHFFFAOYSA-N 0 0 220.272 1.752 10 30 BDEERN N#CC1(N2C(=O)c3ccccc3C2=O)CCC1 ZINC000096034453 181029599 /nfs/dbraw/zinc/02/95/99/181029599.db2.gz AOMHWFZICCVJLJ-UHFFFAOYSA-N 0 0 226.235 1.729 10 30 BDEERN N#CCC(=O)Nc1ccc(Cl)c(O)c1 ZINC000083346397 181034283 /nfs/dbraw/zinc/03/42/83/181034283.db2.gz KKXRURUWVGVXGT-UHFFFAOYSA-N 0 0 210.620 1.898 10 30 BDEERN N#CCCN(C(=O)c1cccc(O)c1)C1CC1 ZINC000042548686 181036989 /nfs/dbraw/zinc/03/69/89/181036989.db2.gz JASCKDRUGLLDCA-UHFFFAOYSA-N 0 0 230.267 1.910 10 30 BDEERN N#CCCN(CC(=O)N1CCCCCC1)C1CC1 ZINC000042359747 181037430 /nfs/dbraw/zinc/03/74/30/181037430.db2.gz WAXHYAZDALOYPM-UHFFFAOYSA-N 0 0 249.358 1.767 10 30 BDEERN N#CCNc1cccc(Br)n1 ZINC000075621050 181043205 /nfs/dbraw/zinc/04/32/05/181043205.db2.gz IKKRCPRCWGEZDG-UHFFFAOYSA-N 0 0 212.050 1.780 10 30 BDEERN N#CC[C@@H](NCC(=O)NC1CC1)c1ccccc1 ZINC000055016862 181045291 /nfs/dbraw/zinc/04/52/91/181045291.db2.gz BORHROIJTNZMRK-CYBMUJFWSA-N 0 0 243.310 1.510 10 30 BDEERN N#CCc1nc2c3ccccc3ncn2n1 ZINC000002731432 181049998 /nfs/dbraw/zinc/04/99/98/181049998.db2.gz BVQNSOHRKSZRCQ-UHFFFAOYSA-N 0 0 209.212 1.344 10 30 BDEERN N#CCc1nc2ccccc2n1CCCCO ZINC000111237857 181050096 /nfs/dbraw/zinc/05/00/96/181050096.db2.gz FNKDQPTWWKWEDC-UHFFFAOYSA-N 0 0 229.283 1.875 10 30 BDEERN N#CCc1noc(Cc2cccc(F)c2)n1 ZINC000073641391 181050859 /nfs/dbraw/zinc/05/08/59/181050859.db2.gz DEKYDVYCRZBNJV-UHFFFAOYSA-N 0 0 217.203 1.866 10 30 BDEERN N#CCn1cc(Cl)cc(Cl)c1=O ZINC000034382010 181052003 /nfs/dbraw/zinc/05/20/03/181052003.db2.gz YMNNSMMSUVBIEO-UHFFFAOYSA-N 0 0 203.028 1.679 10 30 BDEERN N#C[C@H](NC(=O)C1CC1)c1cccs1 ZINC000049813462 181064499 /nfs/dbraw/zinc/06/44/99/181064499.db2.gz VDXMPWGYZVHRJL-QMMMGPOBSA-N 0 0 206.270 1.839 10 30 BDEERN N#C[C@H](NCc1ccccc1)[C@H]1CCOC1 ZINC000037939393 181066107 /nfs/dbraw/zinc/06/61/07/181066107.db2.gz FBZYJZSCHHOVKK-STQMWFEESA-N 0 0 216.284 1.705 10 30 BDEERN N#C[C@H](NCCO)c1cccc(C(F)(F)F)c1 ZINC000053707882 181066308 /nfs/dbraw/zinc/06/63/08/181066308.db2.gz LHXGLZWYCCYTSM-JTQLQIEISA-N 0 0 244.216 1.852 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccncc1 ZINC000061889225 181060205 /nfs/dbraw/zinc/06/02/05/181060205.db2.gz HIZVSJMGXLNJDZ-WDEREUQCSA-N 0 0 215.256 1.504 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cccnc1 ZINC000054824552 181060267 /nfs/dbraw/zinc/06/02/67/181060267.db2.gz VRRDQXPKCUNWCM-RYUDHWBXSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@@H]1Cc2cc(Cl)ccc2NC1=O ZINC000011983826 181061739 /nfs/dbraw/zinc/06/17/39/181061739.db2.gz CPCPRLVDTWNALH-ZETCQYMHSA-N 0 0 206.632 1.974 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cscn1 ZINC000061892745 181069864 /nfs/dbraw/zinc/06/98/64/181069864.db2.gz GKYXSGFXKWCRLG-PSASIEDQSA-N 0 0 207.302 1.925 10 30 BDEERN N#Cc1cc(Br)cc(C(N)=O)c1 ZINC000095930393 181081476 /nfs/dbraw/zinc/08/14/76/181081476.db2.gz MVZRYDWFBXNCIF-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN N#Cc1cc(Cl)ccc1NCc1nc[nH]n1 ZINC000052857343 181087419 /nfs/dbraw/zinc/08/74/19/181087419.db2.gz YWBXUOHYUYRQSS-UHFFFAOYSA-N 0 0 233.662 1.942 10 30 BDEERN N#Cc1cc(N)cnc1NCc1ccco1 ZINC000037758846 181088976 /nfs/dbraw/zinc/08/89/76/181088976.db2.gz XQUXHGHUDBGWNI-UHFFFAOYSA-N 0 0 214.228 1.741 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)C1CCC1 ZINC000036737841 181088982 /nfs/dbraw/zinc/08/89/82/181088982.db2.gz UXTRAWSIYQOPAO-UHFFFAOYSA-N 0 0 215.256 1.879 10 30 BDEERN N#Cc1cc(N)ccc1N(CCO)C1CCCC1 ZINC000042502668 181089020 /nfs/dbraw/zinc/08/90/20/181089020.db2.gz YZUNULURUJKBNI-UHFFFAOYSA-N 0 0 245.326 1.882 10 30 BDEERN N#Cc1cc(N)cnc1OC[C@H]1CCCCO1 ZINC000037759312 181090326 /nfs/dbraw/zinc/09/03/26/181090326.db2.gz IGIKYBNMDLXBRM-LLVKDONJSA-N 0 0 233.271 1.483 10 30 BDEERN N#Cc1ccc(Cn2c(N)nc3cccnc32)cc1 ZINC000075948320 181111899 /nfs/dbraw/zinc/11/18/99/181111899.db2.gz PSXSARJPBSSGLU-UHFFFAOYSA-N 0 0 249.277 1.933 10 30 BDEERN N#Cc1ccc(F)c(CSC[C@H](O)CO)c1 ZINC000086659536 181113305 /nfs/dbraw/zinc/11/33/05/181113305.db2.gz VJHPCXKPXXAUPR-SNVBAGLBSA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(N2CCCS2(=O)=O)cc1 ZINC000019514635 181114900 /nfs/dbraw/zinc/11/49/00/181114900.db2.gz FPADTHZGYVIGBD-UHFFFAOYSA-N 0 0 222.269 1.098 10 30 BDEERN N#Cc1ccc(NC(=O)CCCO)cc1 ZINC000036949547 181118225 /nfs/dbraw/zinc/11/82/25/181118225.db2.gz ISGWIFCURCPEIS-UHFFFAOYSA-N 0 0 204.229 1.269 10 30 BDEERN N#Cc1ccc(NC(=O)c2ccon2)cc1 ZINC000044586008 181119585 /nfs/dbraw/zinc/11/95/85/181119585.db2.gz PCAIYNNUQHTVLT-UHFFFAOYSA-N 0 0 213.196 1.799 10 30 BDEERN N#Cc1ccc(Sc2cnccn2)nc1 ZINC000104347987 181130626 /nfs/dbraw/zinc/13/06/26/181130626.db2.gz MJLHSBDPGYHAFS-UHFFFAOYSA-N 0 0 214.253 1.894 10 30 BDEERN N#Cc1cccc(C(=O)NCc2cn[nH]c2)c1 ZINC000037983077 181136001 /nfs/dbraw/zinc/13/60/01/181136001.db2.gz PQVGCAUJTARZMV-UHFFFAOYSA-N 0 0 226.239 1.211 10 30 BDEERN N#Cc1ccccc1N1C[C@H](C#N)CC1=O ZINC000033433174 181147783 /nfs/dbraw/zinc/14/77/83/181147783.db2.gz GDOZBTSWXJQBNW-VIFPVBQESA-N 0 0 211.224 1.435 10 30 BDEERN N#Cc1cccnc1N1CCC[C@]12CCOC2 ZINC000310296609 181152158 /nfs/dbraw/zinc/15/21/58/181152158.db2.gz ARMQPEHOHHJYBA-CYBMUJFWSA-N 0 0 229.283 1.713 10 30 BDEERN N#Cc1cnc(Nc2cc(C=O)ccn2)s1 ZINC000035822906 181163292 /nfs/dbraw/zinc/16/32/92/181163292.db2.gz SBNXUWSYKRZGNZ-UHFFFAOYSA-N 0 0 230.252 1.966 10 30 BDEERN N#Cc1nc(-c2cccc(F)c2)[nH]c1C#N ZINC000138322603 181166681 /nfs/dbraw/zinc/16/66/81/181166681.db2.gz BGXWEBOXZMFFOF-UHFFFAOYSA-N 0 0 212.187 1.959 10 30 BDEERN N#Cc1nccnc1NC[C@@H](O)C1CCCC1 ZINC000301296257 181174212 /nfs/dbraw/zinc/17/42/12/181174212.db2.gz RXDNDIUSKMTBHM-LLVKDONJSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ncn(CCCOc2cccc(N)c2)n1 ZINC000061841646 181175863 /nfs/dbraw/zinc/17/58/63/181175863.db2.gz KGUXDPZVFYYOSL-UHFFFAOYSA-N 0 0 243.270 1.201 10 30 BDEERN N/C(=N/O)c1cccc(OCCn2cccn2)c1 ZINC000049314675 181180089 /nfs/dbraw/zinc/18/00/89/181180089.db2.gz XEDHQRCXRUWGDP-UHFFFAOYSA-N 0 0 246.270 1.057 10 30 BDEERN N/C(C[C@H](c1ccccc1)N1CCOCC1)=N\O ZINC000055020730 181183941 /nfs/dbraw/zinc/18/39/41/181183941.db2.gz LYEKJQJWGTYFEL-GFCCVEGCSA-N 0 0 249.314 1.196 10 30 BDEERN N/C(CC(=O)Nc1ccc(Cl)cc1F)=N\O ZINC000042595639 181182493 /nfs/dbraw/zinc/18/24/93/181182493.db2.gz KJJFPBMKWIGSMU-UHFFFAOYSA-N 0 0 245.641 1.554 10 30 BDEERN N/C(CCSc1cccs1)=N\O ZINC000020078217 181182610 /nfs/dbraw/zinc/18/26/10/181182610.db2.gz QYUWERLPTFCOIB-UHFFFAOYSA-N 0 0 202.304 1.977 10 30 BDEERN CS(=O)(=O)OCc1cc(F)c(F)c(F)c1 ZINC000166221974 355334341 /nfs/dbraw/zinc/33/43/41/355334341.db2.gz OOLGDPZZEPFUAU-UHFFFAOYSA-N 0 0 240.202 1.580 10 30 BDEERN Cc1cc([C@H](C)OS(C)(=O)=O)c(C)o1 ZINC000166229955 355337515 /nfs/dbraw/zinc/33/75/15/355337515.db2.gz HSWRZDJLMDWKSX-QMMMGPOBSA-N 0 0 218.274 1.934 10 30 BDEERN CCc1noc(C)c1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000335852800 355597315 /nfs/dbraw/zinc/59/73/15/355597315.db2.gz MYBOWIPDSKAZQW-KOLCDFICSA-N 0 0 247.298 1.968 10 30 BDEERN COC(=O)c1c(C#N)cccc1[N+](=O)[O-] ZINC000059612292 355620330 /nfs/dbraw/zinc/62/03/30/355620330.db2.gz ZHJSGTAEVVKZMF-UHFFFAOYSA-N 0 0 206.157 1.253 10 30 BDEERN COc1cc(CN[C@@H]2CCC[C@@H]2C#N)sn1 ZINC000399136607 355760810 /nfs/dbraw/zinc/76/08/10/355760810.db2.gz XCGRFFNETOJABF-PSASIEDQSA-N 0 0 237.328 1.934 10 30 BDEERN C=C(Br)CNc1nc(N)ns1 ZINC000168407816 355791199 /nfs/dbraw/zinc/79/11/99/355791199.db2.gz WDLINPZCGZRTEN-UHFFFAOYSA-N 0 0 235.110 1.441 10 30 BDEERN NC(=O)Oc1cccc(Cl)c1CC#CCO ZINC000211379738 181263614 /nfs/dbraw/zinc/26/36/14/181263614.db2.gz WJPZGIGTPDWZLO-UHFFFAOYSA-N 0 0 239.658 1.336 10 30 BDEERN Cc1cc(SC[C@@H](O)CO)c(C#N)c(C)n1 ZINC000087975374 356385329 /nfs/dbraw/zinc/38/53/29/356385329.db2.gz VRZINONPMURSOZ-VIFPVBQESA-N 0 0 238.312 1.015 10 30 BDEERN CCC(C#N)C(=O)[C@H]1CCCCS1(=O)=O ZINC000167741320 356434677 /nfs/dbraw/zinc/43/46/77/356434677.db2.gz PLZJEWRSBNHRQD-DTWKUNHWSA-N 0 0 229.301 1.073 10 30 BDEERN N#Cc1cc(CCC2OCCO2)ccn1 ZINC000144739496 356480052 /nfs/dbraw/zinc/48/00/52/356480052.db2.gz LLHULNKKQKEHHW-UHFFFAOYSA-N 0 0 204.229 1.259 10 30 BDEERN C[C@H]1SCCN(S(=O)(=O)CCC#N)[C@@H]1C ZINC000336275979 134141933 /nfs/dbraw/zinc/14/19/33/134141933.db2.gz AALYVZLCHKGBJS-RKDXNWHRSA-N 0 0 248.373 1.056 10 30 BDEERN CCc1cccc2c1C[C@@H](C#N)OC2=O ZINC000125265357 538468149 /nfs/dbraw/zinc/46/81/49/538468149.db2.gz ADMFBXMFMUKSIX-VIFPVBQESA-N 0 0 201.225 1.854 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CC[C@@H](C)OC2 ZINC000401826029 538494537 /nfs/dbraw/zinc/49/45/37/538494537.db2.gz BKCQMZUNJLLSLP-USWWRNFRSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@H]1O[C@]1(C)CC(C)(C)OC ZINC000084324826 538532652 /nfs/dbraw/zinc/53/26/52/538532652.db2.gz XOGJBZVLCHJXPD-LDYMZIIASA-N 0 0 216.277 1.522 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CCCOCC2 ZINC000086182584 538552656 /nfs/dbraw/zinc/55/26/56/538552656.db2.gz WXIMFVQJMCBHAT-RYUDHWBXSA-N 0 0 228.288 1.524 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]12CCCOC2 ZINC000086166044 538552787 /nfs/dbraw/zinc/55/27/87/538552787.db2.gz MBKYYQASYPEVIM-WDEREUQCSA-N 0 0 214.261 1.278 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)Cc1ccccc1 ZINC000084324057 538528459 /nfs/dbraw/zinc/52/84/59/538528459.db2.gz KAOKPKIBEYCJIC-CMPLNLGQSA-N 0 0 206.241 1.560 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)c1ccc(C)c(F)c1 ZINC000087285386 538565157 /nfs/dbraw/zinc/56/51/57/538565157.db2.gz KQOCAJVSGPDEBZ-PWSUYJOCSA-N 0 0 224.231 1.921 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]1(COC)C1CC1 ZINC000087500646 538567186 /nfs/dbraw/zinc/56/71/86/538567186.db2.gz OQRHOCBJJMGGBD-NEPJUHHUSA-N 0 0 228.288 1.524 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CCC[C@@H](O)[C@H]1C ZINC000385052756 356880180 /nfs/dbraw/zinc/88/01/80/356880180.db2.gz SWJQORNGCOCSHX-GHMZBOCLSA-N 0 0 238.331 1.688 10 30 BDEERN COC(=O)[C@@]1(C)O[C@]1(C)c1ccc(F)cn1 ZINC000156529879 538786532 /nfs/dbraw/zinc/78/65/32/538786532.db2.gz FGGJDXQUVHBFJP-GHMZBOCLSA-N 0 0 225.219 1.398 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]1(C)c1ccc(F)cn1 ZINC000156529993 538786668 /nfs/dbraw/zinc/78/66/68/538786668.db2.gz FGGJDXQUVHBFJP-QWRGUYRKSA-N 0 0 225.219 1.398 10 30 BDEERN C[C@@H](C#N)N1CCC([C@H]2CCCO2)CC1 ZINC000189130793 357607107 /nfs/dbraw/zinc/60/71/07/357607107.db2.gz KAZNDNKUHKISJD-CMPLNLGQSA-N 0 0 208.305 1.789 10 30 BDEERN Cn1ccc(-c2ccc(C#N)c(F)n2)n1 ZINC000685946701 538887360 /nfs/dbraw/zinc/88/73/60/538887360.db2.gz MKZIQCNFBBECHG-UHFFFAOYSA-N 0 0 202.192 1.493 10 30 BDEERN CC(C)[NH+](C(C)C)C1CC(C#CC(=O)[O-])C1 ZINC000685950104 538893650 /nfs/dbraw/zinc/89/36/50/538893650.db2.gz HSROVHBIAZWLPG-UHFFFAOYSA-N 0 0 223.316 1.972 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cnccn1 ZINC000685952905 538894336 /nfs/dbraw/zinc/89/43/36/538894336.db2.gz FWLZQIUYTGULSJ-UHFFFAOYSA-N 0 0 204.229 1.170 10 30 BDEERN C=Cn1cc(CN[C@H]2CCC[C@H]2C#N)cn1 ZINC000232572850 357672160 /nfs/dbraw/zinc/67/21/60/357672160.db2.gz NFAVPLSBKFOOQJ-RYUDHWBXSA-N 0 0 216.288 1.765 10 30 BDEERN Cc1cc(C#CC(=O)OC(C)(C)C)on1 ZINC000685952920 538895444 /nfs/dbraw/zinc/89/54/44/538895444.db2.gz HBMJNIVRNRLQAB-UHFFFAOYSA-N 0 0 207.229 1.676 10 30 BDEERN C#CCCCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000192155219 357825467 /nfs/dbraw/zinc/82/54/67/357825467.db2.gz XKBGPNSRUHRERC-UKRRQHHQSA-N 0 0 249.354 1.944 10 30 BDEERN CC#CC[C@@H](O)COCc1ccccc1 ZINC000038221082 358140855 /nfs/dbraw/zinc/14/08/55/358140855.db2.gz DODVWWZXOVXIBK-CYBMUJFWSA-N 0 0 204.269 1.978 10 30 BDEERN COc1ccc(C(=O)N(O)C(C)C)cc1 ZINC000038880579 358208131 /nfs/dbraw/zinc/20/81/31/358208131.db2.gz JPOHNKAYZOHQSS-UHFFFAOYSA-N 0 0 209.245 1.935 10 30 BDEERN C#CCOc1ccc(C(=O)OC)c(O)c1 ZINC000039400893 358226248 /nfs/dbraw/zinc/22/62/48/358226248.db2.gz MUOXLIQHDGRLBS-UHFFFAOYSA-N 0 0 206.197 1.191 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCC[C@H]1CCCO ZINC000052763716 358230643 /nfs/dbraw/zinc/23/06/43/358230643.db2.gz BIRKQHJVBJNLJH-MNOVXSKESA-N 0 0 224.304 1.300 10 30 BDEERN C=CC[C@@]1([NH3+])c2cc(F)ccc2N(C)C1=O ZINC000584630891 358248578 /nfs/dbraw/zinc/24/85/78/358248578.db2.gz HEJKKAKZGUXIRJ-GFCCVEGCSA-N 0 0 220.247 1.532 10 30 BDEERN CO/N=C(\C)c1ccc(OC[C@@H]2CO2)cc1 ZINC000584613304 358277055 /nfs/dbraw/zinc/27/70/55/358277055.db2.gz DSYTWOVFJAHXRL-AUWXEVLLSA-N 0 0 221.256 1.835 10 30 BDEERN CCOC(=O)C[C@H]1CC[C@H]([C@H](N)C#N)CC1 ZINC000584603019 358261408 /nfs/dbraw/zinc/26/14/08/358261408.db2.gz GBWOOCCURKBGKS-GMTAPVOTSA-N 0 0 224.304 1.597 10 30 BDEERN CC1=C(C(=O)C(F)(F)F)CCC(=O)N1C ZINC000584615832 358280319 /nfs/dbraw/zinc/28/03/19/358280319.db2.gz IRLUAFXRTJABQP-UHFFFAOYSA-N 0 0 221.178 1.644 10 30 BDEERN CO/N=C(\C)c1ccc(C(=O)OC)cc1C#N ZINC000584606522 358265951 /nfs/dbraw/zinc/26/59/51/358265951.db2.gz CMHRLQYTZSAQIZ-RIYZIHGNSA-N 0 0 232.239 1.715 10 30 BDEERN N#CCc1ccc(NC(=O)C(F)(F)F)c(O)c1 ZINC000584608425 358269109 /nfs/dbraw/zinc/26/91/09/358269109.db2.gz RJNLXGRNUFRXPW-UHFFFAOYSA-N 0 0 244.172 1.959 10 30 BDEERN C[C@H](c1ccccc1)[C@@H]1O[C@@H](O)C=CC1=O ZINC000584625650 358294766 /nfs/dbraw/zinc/29/47/66/358294766.db2.gz OFSPVQVCKZIIPZ-WQAKAFBOSA-N 0 0 218.252 1.633 10 30 BDEERN C#CCNC(=O)c1cc(CCC)c(CC)[nH]c1=O ZINC000584633038 358316190 /nfs/dbraw/zinc/31/61/90/358316190.db2.gz VDDJXJVWSMXPTP-UHFFFAOYSA-N 0 0 246.310 1.665 10 30 BDEERN N#Cc1ccc(SCCCO)cc1C#N ZINC000584634277 358318282 /nfs/dbraw/zinc/31/82/82/358318282.db2.gz OQELQEIQWAOITB-UHFFFAOYSA-N 0 0 218.281 1.904 10 30 BDEERN CCN(CC)c1cnc(C#N)c(C#N)n1 ZINC000584636652 358321620 /nfs/dbraw/zinc/32/16/20/358321620.db2.gz UYXLTFUDZRDINP-UHFFFAOYSA-N 0 0 201.233 1.066 10 30 BDEERN C#C[C@H](NC)c1ccc(Br)o1 ZINC000130151587 358445411 /nfs/dbraw/zinc/44/54/11/358445411.db2.gz KVQIVUKCWZRKRD-LURJTMIESA-N 0 0 214.062 1.936 10 30 BDEERN N#C[C@@H](CO)Nc1ccc(Br)cc1 ZINC000130181947 358695881 /nfs/dbraw/zinc/69/58/81/358695881.db2.gz BCNPXHIQWNTKJP-VIFPVBQESA-N 0 0 241.088 1.745 10 30 BDEERN CN(CC#N)C(=O)[C@@]1(C)CC1(Cl)Cl ZINC000306153161 358918323 /nfs/dbraw/zinc/91/83/23/358918323.db2.gz ILUZZGDIQFETAT-SSDOTTSWSA-N 0 0 221.087 1.552 10 30 BDEERN C[C@](O)(C=O)Cc1cncc(Br)c1 ZINC000160842339 358963077 /nfs/dbraw/zinc/96/30/77/358963077.db2.gz PBNIPSVZOHTANJ-SECBINFHSA-N 0 0 244.088 1.337 10 30 BDEERN CC[C@H](S)C(=O)NC1(C)CCOCC1 ZINC000306178201 358987749 /nfs/dbraw/zinc/98/77/49/358987749.db2.gz HDJUJIHAADYYPZ-QMMMGPOBSA-N 0 0 217.334 1.380 10 30 BDEERN C[C@H]1CN(C[C@@H](C#N)CCC#N)CCS1 ZINC000246643309 359153214 /nfs/dbraw/zinc/15/32/14/359153214.db2.gz XNQULLNPQXGSPQ-WDEREUQCSA-N 0 0 223.345 1.867 10 30 BDEERN CC#CC[C@@H](O)c1ncncc1Br ZINC000306255402 359474643 /nfs/dbraw/zinc/47/46/43/359474643.db2.gz SVARLWBRVRJRMD-MRVPVSSYSA-N 0 0 241.088 1.686 10 30 BDEERN COCC#CCN[C@@H](C)c1ccc(C)o1 ZINC000308958827 491140989 /nfs/dbraw/zinc/14/09/89/491140989.db2.gz RICNTQIQDGTWPR-NSHDSACASA-N 0 0 207.273 1.888 10 30 BDEERN Brc1cnn(N=Cc2cc[nH]n2)c1 ZINC000306337650 359637756 /nfs/dbraw/zinc/63/77/56/359637756.db2.gz UFYYWOYPCUQOIA-NYYWCZLTSA-N 0 0 240.064 1.251 10 30 BDEERN C[C@H]1CC[C@@H](NC(=O)C#CBr)C1 ZINC000306355965 359682159 /nfs/dbraw/zinc/68/21/59/359682159.db2.gz SQYNTRJUCXKCML-JGVFFNPUSA-N 0 0 230.105 1.647 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000385803809 359693595 /nfs/dbraw/zinc/69/35/95/359693595.db2.gz LFIOJLADJNEFBW-JQWIXIFHSA-N 0 0 246.314 1.633 10 30 BDEERN CC1(C)C(NC(=O)C#CBr)C1(C)C ZINC000306372326 359705433 /nfs/dbraw/zinc/70/54/33/359705433.db2.gz NWQYBQAKZSWJHV-UHFFFAOYSA-N 0 0 244.132 1.893 10 30 BDEERN OCC#Cc1cc(F)c(F)cc1Cl ZINC000231299920 359706039 /nfs/dbraw/zinc/70/60/39/359706039.db2.gz AHVDIUWNQHLTEG-UHFFFAOYSA-N 0 0 202.587 1.962 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)C#CBr)CCO1 ZINC000306418920 359825882 /nfs/dbraw/zinc/82/58/82/359825882.db2.gz VXKOTKGYKCHWRY-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN CCOC1CC(NC(=O)C#CBr)C1 ZINC000306483917 360152901 /nfs/dbraw/zinc/15/29/01/360152901.db2.gz FOCMCJDJZWUJJZ-UHFFFAOYSA-N 0 0 246.104 1.026 10 30 BDEERN C=C(Br)CN1CCCCO1 ZINC000306486022 360162274 /nfs/dbraw/zinc/16/22/74/360162274.db2.gz WDZMXHNWXZEPAH-UHFFFAOYSA-N 0 0 206.083 1.922 10 30 BDEERN CC#CCNC(=O)C[C@H]1CC1(Cl)Cl ZINC000306489510 360180048 /nfs/dbraw/zinc/18/00/48/360180048.db2.gz LTQVVQHGLBZSSI-ZETCQYMHSA-N 0 0 220.099 1.710 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cc(C(N)=O)cs1 ZINC000093688037 360271803 /nfs/dbraw/zinc/27/18/03/360271803.db2.gz USCVVYPLUXCAOL-LDYMZIIASA-N 0 0 249.339 1.629 10 30 BDEERN Cc1ncoc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000093695689 360272608 /nfs/dbraw/zinc/27/26/08/360272608.db2.gz QOJPXJKSTSAVAV-BDAKNGLRSA-N 0 0 219.244 1.405 10 30 BDEERN C=C(Br)CN[S@@](=O)CCC ZINC000306519871 360343196 /nfs/dbraw/zinc/34/31/96/360343196.db2.gz JNUBHRBRMCUWTO-JTQLQIEISA-N 0 0 226.139 1.558 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)NC1CCCC1 ZINC000094890693 360324857 /nfs/dbraw/zinc/32/48/57/360324857.db2.gz RQMBZNSHZGSDPO-GXSJLCMTSA-N 0 0 221.304 1.920 10 30 BDEERN C[N@H+](CCCOCc1ccccc1)C[C@@H]1CO1 ZINC000306524160 360367473 /nfs/dbraw/zinc/36/74/73/360367473.db2.gz XLAAKLKGLFSIID-CQSZACIVSA-N 0 0 235.327 1.924 10 30 BDEERN C[C@H](S)C(=O)N1CCSC[C@H](C)C1 ZINC000306561974 360437946 /nfs/dbraw/zinc/43/79/46/360437946.db2.gz TYMFATMOIFVDKZ-SFYZADRCSA-N 0 0 219.375 1.516 10 30 BDEERN O=C[C@H](O)c1ccsc1C(F)(F)F ZINC000306545759 360414711 /nfs/dbraw/zinc/41/47/11/360414711.db2.gz AYGBSOBHOZJUIY-YFKPBYRVSA-N 0 0 210.176 1.999 10 30 BDEERN C=C([C@H](O)[C@H]1CCCOC1)C(F)(F)F ZINC000306547487 360418561 /nfs/dbraw/zinc/41/85/61/360418561.db2.gz CKAIHQHUSFRFHN-YUMQZZPRSA-N 0 0 210.195 1.892 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CS[C@H](C)C1 ZINC000306587188 360493154 /nfs/dbraw/zinc/49/31/54/360493154.db2.gz RZENNPAHQVFLIV-QYNIQEEDSA-N 0 0 205.348 1.315 10 30 BDEERN N/C(CNc1cncc(Br)c1)=N/O ZINC000300801360 360513959 /nfs/dbraw/zinc/51/39/59/360513959.db2.gz CYUOSZZSDKSNQF-UHFFFAOYSA-N 0 0 245.080 1.002 10 30 BDEERN C[S@@](=O)NC1(C#N)CCCCCCC1 ZINC000306610176 360611610 /nfs/dbraw/zinc/61/16/10/360611610.db2.gz AIOGIBYDFFZHLW-CQSZACIVSA-N 0 0 214.334 1.876 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)cc1O ZINC000238259095 360763014 /nfs/dbraw/zinc/76/30/14/360763014.db2.gz CWRKYJUHZIQUIC-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN COc1cncc(C#N)c1OC(F)(F)F ZINC000238344232 360911005 /nfs/dbraw/zinc/91/10/05/360911005.db2.gz UNANGHLHFGIPJC-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN COc1cnc(C#N)c(OC(F)(F)F)c1 ZINC000238391216 360994442 /nfs/dbraw/zinc/99/44/42/360994442.db2.gz SCNOGNFDYOWGQA-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N=C(N)Nc1nc(-c2ccccc2)co1 ZINC000027629751 181322860 /nfs/dbraw/zinc/32/28/60/181322860.db2.gz GEAJNHIOUJTLPX-UHFFFAOYSA-N 0 0 202.217 1.247 10 30 BDEERN N#CCc1cc(N)ncc1OC(F)(F)F ZINC000238655481 361171426 /nfs/dbraw/zinc/17/14/26/361171426.db2.gz SRUIKXQZRVZPTD-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N=C(N)Nc1nc(-c2ccccc2O)cs1 ZINC000027631877 181324894 /nfs/dbraw/zinc/32/48/94/181324894.db2.gz XLHIDAJYYZUFFY-UHFFFAOYSA-N 0 0 234.284 1.421 10 30 BDEERN C=CCN(CCO)c1nc(CC)ns1 ZINC000158671875 361208208 /nfs/dbraw/zinc/20/82/08/361208208.db2.gz VVUHOIPXOIWECN-UHFFFAOYSA-N 0 0 213.306 1.085 10 30 BDEERN N#Cc1cncc(OC(F)(F)F)c1CO ZINC000238712121 361370611 /nfs/dbraw/zinc/37/06/11/361370611.db2.gz KPVFWKOQODRWJD-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N/C(CNc1ccc(Br)cc1)=N\O ZINC000070202852 361477495 /nfs/dbraw/zinc/47/74/95/361477495.db2.gz UBHPTTUAKINTKJ-UHFFFAOYSA-N 0 0 244.092 1.607 10 30 BDEERN N#C[C@H]1CCCN1C(=O)[C@H]1CCSC1 ZINC000070662182 361704577 /nfs/dbraw/zinc/70/45/77/361704577.db2.gz NMAOSRHUEZLAFF-DTWKUNHWSA-N 0 0 210.302 1.254 10 30 BDEERN CC(C)(C)S(=O)(=O)N1CCC[C@H]1C#N ZINC000070662258 361705541 /nfs/dbraw/zinc/70/55/41/361705541.db2.gz DDMRHTICAUNJSZ-QMMMGPOBSA-N 0 0 216.306 1.103 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]1(C)CC(C)(C)OC ZINC000234580869 541312021 /nfs/dbraw/zinc/31/20/21/541312021.db2.gz NAOCBMLETKDMFZ-VHSXEESVSA-N 0 0 236.695 1.699 10 30 BDEERN CSC(=NC#N)N1CCC(C)(O)CC1 ZINC000250820016 364659553 /nfs/dbraw/zinc/65/95/53/364659553.db2.gz ZHZCIBLPFKSTNY-UHFFFAOYSA-N 0 0 213.306 1.033 10 30 BDEERN CC(=O)N1CC[C@H](Nc2nccc(C)c2C#N)C1 ZINC000408182675 541379719 /nfs/dbraw/zinc/37/97/19/541379719.db2.gz LJPRXKDKDZBDIW-NSHDSACASA-N 0 0 244.298 1.294 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCC[C@@H](OC)C2 ZINC000233967631 541510194 /nfs/dbraw/zinc/51/01/94/541510194.db2.gz QRUYZFHVQYIQSS-WCABBAIRSA-N 0 0 214.261 1.276 10 30 BDEERN C[C@H](NC(=O)c1cc(C#N)cn1C)[C@H]1CCCO1 ZINC000081011200 370838686 /nfs/dbraw/zinc/83/86/86/370838686.db2.gz NXMANBSSFYYQDV-JOYOIKCWSA-N 0 0 247.298 1.194 10 30 BDEERN CC(=O)Nc1ccc(O)c(NCCC#N)c1 ZINC000005137989 368311805 /nfs/dbraw/zinc/31/18/05/368311805.db2.gz ODVOQTAXTDMKPZ-UHFFFAOYSA-N 0 0 219.244 1.676 10 30 BDEERN C=CCN(C(=O)OCC)[C@H]1CCCC[C@@H]1O ZINC000048524377 368378511 /nfs/dbraw/zinc/37/85/11/368378511.db2.gz NLKMFECSVBEUHJ-QWRGUYRKSA-N 0 0 227.304 1.934 10 30 BDEERN C/N=C1\S[C@@H](Cc2ccccc2)[C@H](O)N1C ZINC000108859434 368420084 /nfs/dbraw/zinc/42/00/84/368420084.db2.gz SQWBXSNKPBAHFQ-SHVDWDIKSA-N 0 0 236.340 1.581 10 30 BDEERN CC(=O)O[C@@H]1C=CC(=O)[C@@H](c2ccccc2)O1 ZINC000039617228 368407630 /nfs/dbraw/zinc/40/76/30/368407630.db2.gz MHFAKYVHKYQRHH-QWHCGFSZSA-N 0 0 232.235 1.772 10 30 BDEERN N#Cc1c(N)cccc1OC[C@H]1CCOC1 ZINC000114240042 368931091 /nfs/dbraw/zinc/93/10/91/368931091.db2.gz XGFAFSJHTGUBHP-VIFPVBQESA-N 0 0 218.256 1.556 10 30 BDEERN COC(=O)/C=C/c1ccc(C#N)cc1[N+](=O)[O-] ZINC000090512675 368987122 /nfs/dbraw/zinc/98/71/22/368987122.db2.gz IQCDHRRJYHIFOO-SNAWJCMRSA-N 0 0 232.195 1.653 10 30 BDEERN Cc1cc(CN2CCCC[C@@H]2C=O)on1 ZINC000054238058 369062093 /nfs/dbraw/zinc/06/20/93/369062093.db2.gz DZBWPBAKFXZBFG-SNVBAGLBSA-N 0 0 208.261 1.536 10 30 BDEERN C=CCC1(NC(=O)[C@@H]2CNC(=O)C2)CCCC1 ZINC000619103756 369283903 /nfs/dbraw/zinc/28/39/03/369283903.db2.gz BKWZIEWDNYGMER-JTQLQIEISA-N 0 0 236.315 1.128 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cnco1 ZINC000259978054 370961307 /nfs/dbraw/zinc/96/13/07/370961307.db2.gz UBEYQDAVYRHGCH-SFYZADRCSA-N 0 0 205.217 1.097 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@H]1CCCO[C@@H]1C ZINC000251219662 369738548 /nfs/dbraw/zinc/73/85/48/369738548.db2.gz XKKIJRBVFWQSBB-BBBLOLIVSA-N 0 0 210.277 1.077 10 30 BDEERN CC(C)(C)OC(=O)n1cc(CC#N)cn1 ZINC000113816567 370487810 /nfs/dbraw/zinc/48/78/10/370487810.db2.gz VPWXBRYJNRVTLP-UHFFFAOYSA-N 0 0 207.233 1.732 10 30 BDEERN C#CCN(CC#C)C(=O)OCc1ccccc1 ZINC000115047366 370618983 /nfs/dbraw/zinc/61/89/83/370618983.db2.gz FAXMDNGGIKKCNZ-UHFFFAOYSA-N 0 0 227.263 1.892 10 30 BDEERN CCc1nnc(CN[C@@H]2CCC[C@@H]2C#N)s1 ZINC000391890161 371349947 /nfs/dbraw/zinc/34/99/47/371349947.db2.gz CBBWNLDQJIZZKO-RKDXNWHRSA-N 0 0 236.344 1.882 10 30 BDEERN C[C@H]1Sc2cc(C#N)ccc2NC1=O ZINC000162422736 371678552 /nfs/dbraw/zinc/67/85/52/371678552.db2.gz RQQBHRWSFRYQHI-ZCFIWIBFSA-N 0 0 204.254 1.991 10 30 BDEERN C#C[C@@H](CC)Nc1ncnc(Cl)c1N ZINC000230024579 371637403 /nfs/dbraw/zinc/63/74/03/371637403.db2.gz KMIUSQAKXATRQH-LURJTMIESA-N 0 0 210.668 1.536 10 30 BDEERN Nc1nonc1N=NCc1ccccc1 ZINC000003895453 181818852 /nfs/dbraw/zinc/81/88/52/181818852.db2.gz RMZKSJUOWYXPGU-IZZDOVSWSA-N 0 0 203.205 1.098 10 30 BDEERN CN(C)c1nn(Cc2ccccc2)c(N)c1C#N ZINC000227525066 371882945 /nfs/dbraw/zinc/88/29/45/371882945.db2.gz GIGSSELWIRXZMS-UHFFFAOYSA-N 0 0 241.298 1.451 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ncccc1N ZINC000132676969 371892306 /nfs/dbraw/zinc/89/23/06/371892306.db2.gz AGNYWWBNCRCQQH-WPRPVWTQSA-N 0 0 230.271 1.086 10 30 BDEERN C#CC[C@H](O)[C@@H]1SCCS[C@@H]1C ZINC000228092674 371990105 /nfs/dbraw/zinc/99/01/05/371990105.db2.gz UEAULFLZUOZLTH-HRDYMLBCSA-N 0 0 202.344 1.608 10 30 BDEERN CS(=O)(=O)Cc1cc(F)cc(C#N)c1 ZINC000133400494 372038607 /nfs/dbraw/zinc/03/86/07/372038607.db2.gz AWLAUVVTPDSHMC-UHFFFAOYSA-N 0 0 213.233 1.242 10 30 BDEERN C=C([C@@H](N)c1ncccn1)C(F)(F)F ZINC000306871481 372073471 /nfs/dbraw/zinc/07/34/71/372073471.db2.gz XJMOYKURZNVPNC-ZCFIWIBFSA-N 0 0 203.167 1.595 10 30 BDEERN C=C(Cl)C(=O)N[C@@]1(C#N)CCSC1 ZINC000306940301 372080769 /nfs/dbraw/zinc/08/07/69/372080769.db2.gz BRCGCYWDGFFBLN-MRVPVSSYSA-N 0 0 216.693 1.254 10 30 BDEERN CC[C@H](C#N)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000218389491 372105059 /nfs/dbraw/zinc/10/50/59/372105059.db2.gz CZYUVRPWKJBLFB-LPEHRKFASA-N 0 0 210.277 1.172 10 30 BDEERN C#CCNc1nc(Cl)nnc1Cl ZINC000229300079 372138237 /nfs/dbraw/zinc/13/82/37/372138237.db2.gz GXBQBYVUOINCOV-UHFFFAOYSA-N 0 0 203.032 1.224 10 30 BDEERN C[C@@H]1CCCN(CC2(CS)CC2)C1=O ZINC000134124223 372163239 /nfs/dbraw/zinc/16/32/39/372163239.db2.gz CRPFZYYWJXWBKN-SECBINFHSA-N 0 0 213.346 1.955 10 30 BDEERN Cc1ccc([N+](=O)[O-])cc1C(=O)CC#N ZINC000041031462 374092347 /nfs/dbraw/zinc/09/23/47/374092347.db2.gz LDHIZZKTQZBLKH-UHFFFAOYSA-N 0 0 204.185 2.000 10 30 BDEERN NN=C(NC1CCCC1)c1cccs1 ZINC000042037213 374238789 /nfs/dbraw/zinc/23/87/89/374238789.db2.gz KVKAUQVQMKJVBX-UHFFFAOYSA-N 0 0 209.318 1.901 10 30 BDEERN CC#CCNC(=O)N[C@H]1CCOc2ccccc21 ZINC000179319284 206009971 /nfs/dbraw/zinc/00/99/71/206009971.db2.gz HEASQZPYFACETH-LBPRGKRZSA-N 0 0 244.294 1.833 10 30 BDEERN O=C(NO)c1c(F)cccc1Br ZINC000075898835 182280869 /nfs/dbraw/zinc/28/08/69/182280869.db2.gz ARURHUFYNZYERT-UHFFFAOYSA-N 0 0 234.024 1.707 10 30 BDEERN O=C1CCCN1Cc1cc(C#CCO)ccc1F ZINC000049591003 182732407 /nfs/dbraw/zinc/73/24/07/182732407.db2.gz MKKSZVJWFXDYIQ-UHFFFAOYSA-N 0 0 247.269 1.292 10 30 BDEERN OCC#Cc1ccc(OCCn2ccnc2)cc1 ZINC000049619008 183032721 /nfs/dbraw/zinc/03/27/21/183032721.db2.gz YIZKNLTYNPXIRI-UHFFFAOYSA-N 0 0 242.278 1.306 10 30 BDEERN OCC#Cc1ccccc1COC[C@@H]1CCCO1 ZINC000049621137 183033005 /nfs/dbraw/zinc/03/30/05/183033005.db2.gz IPGGIFQHMMKHCK-HNNXBMFYSA-N 0 0 246.306 1.726 10 30 BDEERN OCC#Cc1ccccc1OCCn1cccn1 ZINC000049326235 183033715 /nfs/dbraw/zinc/03/37/15/183033715.db2.gz SJGXWILBZHFWBS-UHFFFAOYSA-N 0 0 242.278 1.306 10 30 BDEERN OCC/N=C\c1nc2ccccc2s1 ZINC000045237560 183034968 /nfs/dbraw/zinc/03/49/68/183034968.db2.gz BLXYZYFWKSXFQO-XFFZJAGNSA-N 0 0 206.270 1.708 10 30 BDEERN CCCN(CC#N)C(=O)c1c[nH]c(C)cc1=O ZINC000229904830 169091138 /nfs/dbraw/zinc/09/11/38/169091138.db2.gz VVOYBZHVVFYOIX-UHFFFAOYSA-N 0 0 233.271 1.059 10 30 BDEERN S=c1[nH]ncn1N=Cc1ccccn1 ZINC000012729477 183315004 /nfs/dbraw/zinc/31/50/04/183315004.db2.gz JPRWONFVOMMCIS-WZUFQYTHSA-N 0 0 205.246 1.218 10 30 BDEERN CCCNC(=O)[C@H](C)N(C)[C@@H](C)CC#N ZINC000063095515 169244474 /nfs/dbraw/zinc/24/44/74/169244474.db2.gz NCOUNPFJERPOIR-UWVGGRQHSA-N 0 0 211.309 1.135 10 30 BDEERN CCCNC(=O)[C@H](C)N(CCC#N)C1CC1 ZINC000042359845 169244938 /nfs/dbraw/zinc/24/49/38/169244938.db2.gz GENMVWWDYSJHAV-JTQLQIEISA-N 0 0 223.320 1.279 10 30 BDEERN CCCN[C@@H](C#N)c1c(C)nn(C)c1C ZINC000035611621 169273162 /nfs/dbraw/zinc/27/31/62/169273162.db2.gz ABGRCKFXPHGELO-JTQLQIEISA-N 0 0 206.293 1.601 10 30 BDEERN CCC[C@@H](C#N)N1CCN(C(=O)NCC)CC1 ZINC000104058365 169343233 /nfs/dbraw/zinc/34/32/33/169343233.db2.gz NDSOCDOTKGTEQB-NSHDSACASA-N 0 0 238.335 1.026 10 30 BDEERN CCCOc1cccc([C@@H](C#N)NCCO)c1 ZINC000020176618 169325841 /nfs/dbraw/zinc/32/58/41/169325841.db2.gz FDKUPJWYMVSMJE-CYBMUJFWSA-N 0 0 234.299 1.622 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@H](C=O)[C@@H](F)C1 ZINC000095616700 166653995 /nfs/dbraw/zinc/65/39/95/166653995.db2.gz ISILDNBHAGUQFT-BDAKNGLRSA-N 0 0 231.267 1.780 10 30 BDEERN Cc1cnc([C@H](C)NC(=O)[C@H](C)C#N)o1 ZINC000226615377 134368104 /nfs/dbraw/zinc/36/81/04/134368104.db2.gz SVDFOQKUJROTJC-SVRRBLITSA-N 0 0 207.233 1.320 10 30 BDEERN C#CCCCC(=O)N1CCS[C@@H](C)C1 ZINC000192060131 533008376 /nfs/dbraw/zinc/00/83/76/533008376.db2.gz FAJDHCOCEKIXPI-JTQLQIEISA-N 0 0 211.330 1.754 10 30 BDEERN CC(C)C[C@@H]1CN(C(=O)CC#N)CC[C@@H]1O ZINC000409435291 383836591 /nfs/dbraw/zinc/83/65/91/383836591.db2.gz UBOVSPZOTMIPLV-MNOVXSKESA-N 0 0 224.304 1.156 10 30 BDEERN C[C@@H](NC(=O)C#CBr)[C@@H]1CC1(C)C ZINC000307336244 384030827 /nfs/dbraw/zinc/03/08/27/384030827.db2.gz BUAHCIXHJPWEIQ-SFYZADRCSA-N 0 0 244.132 1.893 10 30 BDEERN C#CC[C@@H](C(=O)[O-])[NH+]1CC2(C1)CCCC2 ZINC000128056507 384120906 /nfs/dbraw/zinc/12/09/06/384120906.db2.gz WEGXURSKSZGBKA-JTQLQIEISA-N 0 0 207.273 1.339 10 30 BDEERN O=C(OCC(F)(F)C(F)(F)F)C(F)F ZINC000072265734 384204550 /nfs/dbraw/zinc/20/45/50/384204550.db2.gz OOPFUWMZCVICRE-UHFFFAOYSA-N 0 0 228.063 1.992 10 30 BDEERN C#CCOc1ccccc1NC(=O)[C@@H](C)COC ZINC000187198713 384193541 /nfs/dbraw/zinc/19/35/41/384193541.db2.gz SGFMOGYODSMHLT-NSHDSACASA-N 0 0 247.294 1.920 10 30 BDEERN CCn1c(C)nnc1CN(CCC#N)CCC#N ZINC000132856740 384216962 /nfs/dbraw/zinc/21/69/62/384216962.db2.gz NNLLVZNBHQVJFH-UHFFFAOYSA-N 0 0 246.318 1.236 10 30 BDEERN C[C@H]1C[C@@H](O)CN(c2ccc(C#N)cc2)C1 ZINC000335237933 384262001 /nfs/dbraw/zinc/26/20/01/384262001.db2.gz MTVSHDQDKNSRKE-GXFFZTMASA-N 0 0 216.284 1.765 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(c2ccc(C#N)cc2)C1 ZINC000335237934 384262575 /nfs/dbraw/zinc/26/25/75/384262575.db2.gz MTVSHDQDKNSRKE-ZWNOBZJWSA-N 0 0 216.284 1.765 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@H]1COc2ccccc21 ZINC000187726596 384304760 /nfs/dbraw/zinc/30/47/60/384304760.db2.gz CNRKQUUTELBSNP-ONGXEEELSA-N 0 0 230.267 1.441 10 30 BDEERN CC[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000233870889 384424423 /nfs/dbraw/zinc/42/44/23/384424423.db2.gz RKBVFQMIHXPANP-ZETCQYMHSA-N 0 0 236.231 1.044 10 30 BDEERN COC(=O)C(C=CC(=O)C(F)(F)F)=C(C)N ZINC000016004173 384449395 /nfs/dbraw/zinc/44/93/95/384449395.db2.gz CAPMVVIFURWOMI-VNKDHWASSA-N 0 0 237.177 1.080 10 30 BDEERN Cn1cncc1CN[C@H]1CCC[C@@H]1C#N ZINC000085169563 384507697 /nfs/dbraw/zinc/50/76/97/384507697.db2.gz JDKFZFOPIJTKDY-KOLCDFICSA-N 0 0 204.277 1.202 10 30 BDEERN C=CCCC(=O)NCCn1cc(C)cn1 ZINC000117810323 384610975 /nfs/dbraw/zinc/61/09/75/384610975.db2.gz TUVPWIQFNFXUOC-UHFFFAOYSA-N 0 0 207.277 1.274 10 30 BDEERN CC#CCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000154835413 384674502 /nfs/dbraw/zinc/67/45/02/384674502.db2.gz VPXWFIAWZNAOEM-GHMZBOCLSA-N 0 0 217.268 1.351 10 30 BDEERN COc1ccc(CC#N)c([N+](=O)[O-])c1F ZINC000575708838 384818074 /nfs/dbraw/zinc/81/80/74/384818074.db2.gz RVNKQYMVYJNEGK-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN C[C@@H](C#N)NC(=O)C1(Br)CCC1 ZINC000135324710 384783494 /nfs/dbraw/zinc/78/34/94/384783494.db2.gz QZVCSNDTWWFKLH-LURJTMIESA-N 0 0 231.093 1.332 10 30 BDEERN COC(=O)[C@H]1CCN(CCC#N)C[C@@H]1C ZINC000408311325 384787728 /nfs/dbraw/zinc/78/77/28/384787728.db2.gz YUFMCMHQXOPQDC-UWVGGRQHSA-N 0 0 210.277 1.031 10 30 BDEERN CCOC(=O)c1ccn(-c2ccccc2C#N)n1 ZINC000536953682 384802438 /nfs/dbraw/zinc/80/24/38/384802438.db2.gz IWONECFFRPGYGK-UHFFFAOYSA-N 0 0 241.250 1.921 10 30 BDEERN CN(c1nccc(C#N)n1)C1CCC(CO)CC1 ZINC000297537038 384814051 /nfs/dbraw/zinc/81/40/51/384814051.db2.gz PQZASZFFTJONSI-UHFFFAOYSA-N 0 0 246.314 1.336 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(Cl)cc1N ZINC000575716889 384879866 /nfs/dbraw/zinc/87/98/66/384879866.db2.gz XAYYHVNIVCZWFU-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1c(CC#N)cc(N)cc1OC(F)F ZINC000575717422 384883264 /nfs/dbraw/zinc/88/32/64/384883264.db2.gz PRSKFLKSWNATOB-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1ccc(O)c(OC(F)F)c1N ZINC000575717463 384884870 /nfs/dbraw/zinc/88/48/70/384884870.db2.gz QOBKCSVIDLTTBC-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN COc1cc(F)c([N+](=O)[O-])c(NCC#N)c1 ZINC000302782602 385016199 /nfs/dbraw/zinc/01/61/99/385016199.db2.gz SSCSCNDHNBNXLE-UHFFFAOYSA-N 0 0 225.179 1.678 10 30 BDEERN C[C@@H]1NC(=O)CC[C@@H]1Nc1ccnc(C#N)c1 ZINC000286484336 385109728 /nfs/dbraw/zinc/10/97/28/385109728.db2.gz PEJNJIWGTXFLTD-KWQFWETISA-N 0 0 230.271 1.032 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000214643405 385167548 /nfs/dbraw/zinc/16/75/48/385167548.db2.gz YUIKCKGXOZZJFD-IONNQARKSA-N 0 0 248.242 1.451 10 30 BDEERN Cc1cc(C)c(/C=N\NC(N)=S)c(C)c1 ZINC000033319057 385221759 /nfs/dbraw/zinc/22/17/59/385221759.db2.gz HQEDDAMQFNGWRK-MLPAPPSSSA-N 0 0 221.329 1.779 10 30 BDEERN C#CCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F ZINC000246821978 385241038 /nfs/dbraw/zinc/24/10/38/385241038.db2.gz UJIVHOVBMFJTQO-MFKMUULPSA-N 0 0 237.249 1.706 10 30 BDEERN CC[C@H](Nc1cnc(C#N)cn1)c1noc(C)n1 ZINC000126180620 385281526 /nfs/dbraw/zinc/28/15/26/385281526.db2.gz YZRQKIOKEJXWQW-VIFPVBQESA-N 0 0 244.258 1.603 10 30 BDEERN COCC(C)(C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000407997570 385342410 /nfs/dbraw/zinc/34/24/10/385342410.db2.gz XCCGSTZVPZCDHD-VHSXEESVSA-N 0 0 224.304 1.467 10 30 BDEERN N#Cc1ccc2c(=O)c(=O)c3ccc(C#N)c1c23 ZINC000165594653 385404476 /nfs/dbraw/zinc/40/44/76/385404476.db2.gz PFDXAWAPZSXJKK-UHFFFAOYSA-N 0 0 232.198 1.332 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(CC#N)c1 ZINC000171050768 385464615 /nfs/dbraw/zinc/46/46/15/385464615.db2.gz ATDHMVXZWILWDT-SKDRFNHKSA-N 0 0 214.268 1.891 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000149968442 385535480 /nfs/dbraw/zinc/53/54/80/385535480.db2.gz IQVAJKLMVKNUIB-OIBJUYFYSA-N 0 0 248.242 1.451 10 30 BDEERN CCOC(=O)c1cc(Cl)cnc1C#N ZINC000257997143 385519036 /nfs/dbraw/zinc/51/90/36/385519036.db2.gz LMLWIBOPOYJKJU-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN CC[C@H](CC#N)NS(=O)(=O)NC1CCCC1 ZINC000408204694 385649742 /nfs/dbraw/zinc/64/97/42/385649742.db2.gz HZCODJHBBBPUAY-SECBINFHSA-N 0 0 245.348 1.045 10 30 BDEERN COC(=O)Cc1cc(C)c(C)c(C#N)c1 ZINC000260028340 385651219 /nfs/dbraw/zinc/65/12/19/385651219.db2.gz GWALREPUNHOMJY-UHFFFAOYSA-N 0 0 203.241 1.891 10 30 BDEERN CSC[C@H](C)N(C)c1cnc(C#N)cn1 ZINC000159667847 385708830 /nfs/dbraw/zinc/70/88/30/385708830.db2.gz OHULPBSAVMYFFJ-QMMMGPOBSA-N 0 0 222.317 1.536 10 30 BDEERN C[C@@H]1CC[C@@H](NS(=O)(=O)CCC#N)C[C@H]1C ZINC000408460705 385734632 /nfs/dbraw/zinc/73/46/32/385734632.db2.gz QMGNIMAIEIPJRJ-GMTAPVOTSA-N 0 0 244.360 1.644 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1CNC(=O)C(C)(C)C#N ZINC000408384773 385798893 /nfs/dbraw/zinc/79/88/93/385798893.db2.gz IDHOXWDCGPVOAG-GHMZBOCLSA-N 0 0 238.331 1.713 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1C(=O)N(C)CCC#N ZINC000408391036 385891718 /nfs/dbraw/zinc/89/17/18/385891718.db2.gz ANSXNIUGADXQET-GHMZBOCLSA-N 0 0 224.304 1.420 10 30 BDEERN CCOc1cc(Cl)cc(/C(N)=N/O)c1 ZINC000307093868 385905331 /nfs/dbraw/zinc/90/53/31/385905331.db2.gz BNXSSPXNICFLSZ-UHFFFAOYSA-N 0 0 214.652 1.833 10 30 BDEERN COc1ccc([C@@H](N)C#N)c(Br)c1 ZINC000261249072 386018283 /nfs/dbraw/zinc/01/82/83/386018283.db2.gz FYKLULKDEYZZHY-VIFPVBQESA-N 0 0 241.088 1.981 10 30 BDEERN N#Cc1cnccc1NCC[C@@H]1CCCO1 ZINC000309520525 386050992 /nfs/dbraw/zinc/05/09/92/386050992.db2.gz BJEDRHLCMYVFBG-NSHDSACASA-N 0 0 217.272 1.934 10 30 BDEERN CCC[N@@H+]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408339569 386129018 /nfs/dbraw/zinc/12/90/18/386129018.db2.gz QKEOUMKFAJCTMK-FRRDWIJNSA-N 0 0 249.358 1.669 10 30 BDEERN CC(C)[C@H](CO)C(=O)N(C)C1(C#N)CCC1 ZINC000408352856 386193746 /nfs/dbraw/zinc/19/37/46/386193746.db2.gz VRJGDBULYKIBAM-JTQLQIEISA-N 0 0 224.304 1.156 10 30 BDEERN COC(=O)CNc1cccc(Cl)c1C#N ZINC000052903616 386347962 /nfs/dbraw/zinc/34/79/62/386347962.db2.gz RVMKSGTVHKWLIA-UHFFFAOYSA-N 0 0 224.647 1.797 10 30 BDEERN Cc1nc([C@H]2CCCN2C(=O)NCCC#N)no1 ZINC000408364573 386364210 /nfs/dbraw/zinc/36/42/10/386364210.db2.gz DBHJGDPPXWXXGS-SECBINFHSA-N 0 0 249.274 1.138 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)c1cccc(C#N)c1 ZINC000134260442 386441735 /nfs/dbraw/zinc/44/17/35/386441735.db2.gz YUMCWQQPNWJFLJ-CABZTGNLSA-N 0 0 230.267 1.465 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399199250 386445686 /nfs/dbraw/zinc/44/56/86/386445686.db2.gz MUJCFMBCEHTBGM-HOSYDEDBSA-N 0 0 224.304 1.298 10 30 BDEERN CCOC(=O)[C@@H]1[C@H]([C@H]2C[C@@H]2C=O)C1(C)C ZINC000521400531 386446213 /nfs/dbraw/zinc/44/62/13/386446213.db2.gz NXQBYGVGGCSLNA-KATARQTJSA-N 0 0 210.273 1.657 10 30 BDEERN CC#CC[C@H](CO)Nc1nccnc1C(C)C ZINC000645405881 386479230 /nfs/dbraw/zinc/47/92/30/386479230.db2.gz MHRDFSAOJJWPGU-LLVKDONJSA-N 0 0 233.315 1.208 10 30 BDEERN NC(=NO)c1nccc2c(F)cc(F)c(F)c21 ZINC000521401381 386460793 /nfs/dbraw/zinc/46/07/93/386460793.db2.gz PHKBNPRAICPLFU-UHFFFAOYSA-N 0 0 241.172 1.747 10 30 BDEERN C#CCNC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000048020052 386564407 /nfs/dbraw/zinc/56/44/07/386564407.db2.gz VQQUVNPZKZHFLR-VIFPVBQESA-N 0 0 206.245 1.581 10 30 BDEERN COC(=O)Cc1c(C#N)c(F)ccc1[N+](=O)[O-] ZINC000575344707 386708947 /nfs/dbraw/zinc/70/89/47/386708947.db2.gz SDBAKLIDKZKULA-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)c1cc(F)cc([N+](=O)[O-])c1C#N ZINC000575344715 386710396 /nfs/dbraw/zinc/71/03/96/386710396.db2.gz VAHMQBFZYFSUEE-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1cc(F)cc(C#N)c1[N+](=O)[O-] ZINC000575344693 386710480 /nfs/dbraw/zinc/71/04/80/386710480.db2.gz NIFYSQWVYBTZJC-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)c1cc(OC)cc(OC)c1C#N ZINC000575344432 386691372 /nfs/dbraw/zinc/69/13/72/386691372.db2.gz IFBGCQFOTFJIRC-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(C#N)c1OC ZINC000575344445 386691585 /nfs/dbraw/zinc/69/15/85/386691585.db2.gz QXJKSOARRZORIR-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)c1cc(OC(F)(F)F)c(C#N)cn1 ZINC000575374293 386786904 /nfs/dbraw/zinc/78/69/04/386786904.db2.gz KBGRXGOAKSUUNR-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1ccc(C#N)c(OC(F)(F)F)n1 ZINC000575374340 386787987 /nfs/dbraw/zinc/78/79/87/386787987.db2.gz OPJTVVHUCYQPKP-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1nc([N+](=O)[O-])ccc1OC(F)(F)F ZINC000575375926 386801656 /nfs/dbraw/zinc/80/16/56/386801656.db2.gz ZSGJLSWTTGHKGZ-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1c([N+](=O)[O-])ccnc1OC(F)(F)F ZINC000575375599 386802999 /nfs/dbraw/zinc/80/29/99/386802999.db2.gz CMKUWJXPSPZBGC-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN COC(=O)c1cc(C(F)F)cc(CO)c1C#N ZINC000575387406 386946986 /nfs/dbraw/zinc/94/69/86/386946986.db2.gz DYEKMDFUNUCBCM-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)c1ccc(CO)c(C(F)F)c1C#N ZINC000575387391 386947063 /nfs/dbraw/zinc/94/70/63/386947063.db2.gz DTCMBVOWYSTWTM-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)Cc1ccc(CC)c(C#N)c1O ZINC000575386271 386947522 /nfs/dbraw/zinc/94/75/22/386947522.db2.gz LKNNLTOXBRTYFC-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)Cc1ccc(CC)c(CO)c1C#N ZINC000575386253 386947800 /nfs/dbraw/zinc/94/78/00/386947800.db2.gz JAHQXYQQPIKEEJ-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1cc(CC)cc(C#N)c1O ZINC000575386203 386945595 /nfs/dbraw/zinc/94/55/95/386945595.db2.gz AHFRWTFULQFYHZ-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(O)cc1CC ZINC000575386225 386945940 /nfs/dbraw/zinc/94/59/40/386945940.db2.gz DSFJXARDBMHGQY-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCc1cc([N+](=O)[O-])cc(CC(=O)OC)c1C#N ZINC000575388898 386952813 /nfs/dbraw/zinc/95/28/13/386952813.db2.gz JBCSCQQANKRQCZ-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1c(C#N)c(CC(=O)OC)ccc1[N+](=O)[O-] ZINC000575388977 386953561 /nfs/dbraw/zinc/95/35/61/386953561.db2.gz OFMYDXVWXYVROJ-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1cc(F)c(CO)cc1C#N ZINC000575390037 386955243 /nfs/dbraw/zinc/95/52/43/386955243.db2.gz IWBRPPLQJKQSEC-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)cc1CO ZINC000575391423 386958185 /nfs/dbraw/zinc/95/81/85/386958185.db2.gz USIRWQNWYBIIAZ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN COC(=O)c1cc(CO)cc(C(F)F)c1C#N ZINC000575388050 386958453 /nfs/dbraw/zinc/95/84/53/386958453.db2.gz TVZQIFVVAWHNAN-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)c1ccc(C=O)c(C#N)c1[N+](=O)[O-] ZINC000575391549 386959071 /nfs/dbraw/zinc/95/90/71/386959071.db2.gz VDMXISSELLMJDU-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCc1c(OC)ccc(C#N)c1CC(=O)OC ZINC000575388075 386959155 /nfs/dbraw/zinc/95/91/55/386959155.db2.gz UVMYQRWDZHUJDF-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1cc(CO)c(C#N)cc1C ZINC000575391505 386959676 /nfs/dbraw/zinc/95/96/76/386959676.db2.gz YVFWMSKXQRQDBG-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])c(F)cc1C#N ZINC000575390530 386960060 /nfs/dbraw/zinc/96/00/60/386960060.db2.gz UJXQUKFQVVFAIS-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)Cc1cc(CO)cc(C#N)c1C ZINC000575391460 386961031 /nfs/dbraw/zinc/96/10/31/386961031.db2.gz YEHIUUGJASAWTQ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN COC(=O)Cc1cc(OC)cc(C=O)c1C#N ZINC000575392731 386961628 /nfs/dbraw/zinc/96/16/28/386961628.db2.gz SRLKXXALEQLJJU-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C=O)cc1C ZINC000575392747 386961946 /nfs/dbraw/zinc/96/19/46/386961946.db2.gz VUDLKADOAPMEDV-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(OC)c1C=O ZINC000575392772 386962051 /nfs/dbraw/zinc/96/20/51/386962051.db2.gz ZKNGBXHCOWFIDM-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)Cc1c(OC)ccc(C#N)c1C=O ZINC000575392765 386962117 /nfs/dbraw/zinc/96/21/17/386962117.db2.gz YPJMRWITURKLHF-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1c(C)cc(C#N)cc1OC ZINC000575393693 386986399 /nfs/dbraw/zinc/98/63/99/386986399.db2.gz PNYHGZWXDMYPEX-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1c(C)c(C#N)ccc1[N+](=O)[O-] ZINC000575394112 386992105 /nfs/dbraw/zinc/99/21/05/386992105.db2.gz CARCGHKMGMCFLW-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])cc(C)c1C#N ZINC000575395044 386996402 /nfs/dbraw/zinc/99/64/02/386996402.db2.gz WDPBYSHWFRWZBJ-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1c(C)ccc([N+](=O)[O-])c1C#N ZINC000575394999 386997251 /nfs/dbraw/zinc/99/72/51/386997251.db2.gz RYIJBQYEPRFDED-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1ccc(CO)c(CC)c1C#N ZINC000575386281 386949219 /nfs/dbraw/zinc/94/92/19/386949219.db2.gz MJZOPFJXAGCDQR-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C#N)c(OC)c1 ZINC000575387545 386949486 /nfs/dbraw/zinc/94/94/86/386949486.db2.gz FGUMKKGOSWMLPZ-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN CC#CCNc1cnn(C)c1Br ZINC000575461338 387030778 /nfs/dbraw/zinc/03/07/78/387030778.db2.gz WXXSRUSWFFTEMK-UHFFFAOYSA-N 0 0 228.093 1.618 10 30 BDEERN COc1cc(-c2n[nH]nc2C#N)ccc1O ZINC000575425169 387047314 /nfs/dbraw/zinc/04/73/14/387047314.db2.gz JWOPCFRIKLETHH-UHFFFAOYSA-N 0 0 216.200 1.058 10 30 BDEERN N#CCc1cc(CO)cc(OC(F)F)c1C=O ZINC000575661018 387050652 /nfs/dbraw/zinc/05/06/52/387050652.db2.gz DWMVKZJGTNMOIG-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C#C[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000098091063 387265970 /nfs/dbraw/zinc/26/59/70/387265970.db2.gz JBOKXNRQCWCOJH-VIFPVBQESA-N 0 0 211.261 1.256 10 30 BDEERN C=C(C)CN1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189319146 387280669 /nfs/dbraw/zinc/28/06/69/387280669.db2.gz MAIOMAUBRGEUSJ-WDEREUQCSA-N 0 0 237.303 1.716 10 30 BDEERN C#C[C@@H](N)c1occc1Br ZINC000575506782 387376047 /nfs/dbraw/zinc/37/60/47/387376047.db2.gz ITELTIVJRGHJFC-ZCFIWIBFSA-N 0 0 200.035 1.675 10 30 BDEERN C[C@H]1OCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496264 387333209 /nfs/dbraw/zinc/33/32/09/387333209.db2.gz LELKXNUOJHDRIO-KCJUWKMLSA-N 0 0 226.276 1.582 10 30 BDEERN CCOc1c(OC)ccc(C#N)c1OC ZINC000575670998 387335972 /nfs/dbraw/zinc/33/59/72/387335972.db2.gz FMSLBQMDKNLSPJ-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CCOc1cc(C#N)cc(OC)c1OC ZINC000575671625 387335982 /nfs/dbraw/zinc/33/59/82/387335982.db2.gz NHTJTTXVNLCZPV-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN COc1cc(CC#N)c(OC)c([N+](=O)[O-])c1 ZINC000575672741 387339895 /nfs/dbraw/zinc/33/98/95/387339895.db2.gz LHDGUUHTSHZXOO-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN COc1c(C)cc([N+](=O)[O-])cc1CC#N ZINC000575673687 387342409 /nfs/dbraw/zinc/34/24/09/387342409.db2.gz MDLQXMRXYWYHGG-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN CCc1cc([N+](=O)[O-])cc(CC#N)c1N ZINC000575719057 387424143 /nfs/dbraw/zinc/42/41/43/387424143.db2.gz VECJQNANJSYLGF-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN CCc1cc([N+](=O)[O-])c(N)cc1CC#N ZINC000575718337 387425341 /nfs/dbraw/zinc/42/53/41/387425341.db2.gz JGRIHRYDNXTYNA-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN N#CCc1c(Br)ccc(N)c1O ZINC000575714759 387428606 /nfs/dbraw/zinc/42/86/06/387428606.db2.gz RDHIYODQGHDNOP-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1ccc(N)c(Br)c1O ZINC000575715014 387429122 /nfs/dbraw/zinc/42/91/22/387429122.db2.gz XFRFUAGVTRXVFS-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(N)c(Cl)ccc1[N+](=O)[O-] ZINC000575715950 387430857 /nfs/dbraw/zinc/43/08/57/387430857.db2.gz AMHFGHWNKBRVKX-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#Cc1cc(N)cc(C(F)(F)F)c1N ZINC000575722675 387446066 /nfs/dbraw/zinc/44/60/66/387446066.db2.gz JVQHBEGOZPEHRE-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN N#CCc1cc(N)c(OC(F)F)c([N+](=O)[O-])c1 ZINC000575718033 387422467 /nfs/dbraw/zinc/42/24/67/387422467.db2.gz WMRGHNROZVODQV-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN Cc1nnc(N[C@H]2C[C@@H]2C)c(C#N)c1C ZINC000052292108 387469983 /nfs/dbraw/zinc/46/99/83/387469983.db2.gz UTEPITUDDQQNCO-WKEGUHRASA-N 0 0 202.261 1.785 10 30 BDEERN N#Cc1cc(F)ccc1N1CCn2ccnc2C1 ZINC000104244714 387488204 /nfs/dbraw/zinc/48/82/04/387488204.db2.gz GUQYLTDCRDSBJJ-UHFFFAOYSA-N 0 0 242.257 1.914 10 30 BDEERN C[C@H]1CC[C@H](NC(=O)CS)CS1 ZINC000575535548 387574492 /nfs/dbraw/zinc/57/44/92/387574492.db2.gz XRIAAFKMMXSWKO-BQBZGAKWSA-N 0 0 205.348 1.317 10 30 BDEERN C[C@H]1CCC(=NNC(N)=S)CS1 ZINC000575535392 387575483 /nfs/dbraw/zinc/57/54/83/387575483.db2.gz UNIPZGOVMHMYQL-YFKPBYRVSA-N 0 0 203.336 1.091 10 30 BDEERN COC(=O)[C@H](CC(C)C)N[C@@H]1CCC[C@@H]1C#N ZINC000054827538 387829192 /nfs/dbraw/zinc/82/91/92/387829192.db2.gz WNVPUKXXEIQHLR-UTUOFQBUSA-N 0 0 238.331 1.856 10 30 BDEERN Cc1cccnc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000061888426 387847039 /nfs/dbraw/zinc/84/70/39/387847039.db2.gz WRCJNFUHRASIRE-QWRGUYRKSA-N 0 0 229.283 1.812 10 30 BDEERN C=CCn1ccnc1I ZINC000217886893 387815362 /nfs/dbraw/zinc/81/53/62/387815362.db2.gz CIGNLDZRPNUNCJ-UHFFFAOYSA-N 0 0 234.040 1.674 10 30 BDEERN CCOc1cc(C#N)cc(O)c1CC#N ZINC000575648035 387892127 /nfs/dbraw/zinc/89/21/27/387892127.db2.gz UWSKJJXMSRSUHY-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN N#CCSCC(=O)N[C@H]1COc2ccccc21 ZINC000194883839 387897558 /nfs/dbraw/zinc/89/75/58/387897558.db2.gz ZCLXKHNZSWTKLH-JTQLQIEISA-N 0 0 248.307 1.493 10 30 BDEERN CCOc1cc(O)c(C#N)c(CC#N)c1 ZINC000575644868 387877921 /nfs/dbraw/zinc/87/79/21/387877921.db2.gz JNCSMKNLBRWITL-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(C#N)c1F ZINC000575646891 387883941 /nfs/dbraw/zinc/88/39/41/387883941.db2.gz LFMHXNREEFJQRP-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)c(C[NH3+])c1 ZINC000238633921 387886259 /nfs/dbraw/zinc/88/62/59/387886259.db2.gz VFFAAUYBGHXNJN-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN C=CC[C@@H](C)NC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177319525 387916944 /nfs/dbraw/zinc/91/69/44/387916944.db2.gz XBBVOCQWNWWDRJ-NXEZZACHSA-N 0 0 249.318 1.377 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000249654804 388133072 /nfs/dbraw/zinc/13/30/72/388133072.db2.gz UZXMMMNHMIZNJX-HBNTYKKESA-N 0 0 224.304 1.610 10 30 BDEERN C=CCSC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000008997762 256641310 /nfs/dbraw/zinc/64/13/10/256641310.db2.gz JWSFKLUOFABTST-RNFRBKRXSA-N 0 0 249.382 1.174 10 30 BDEERN N#Cc1ccc(F)cc1CN1CC[C@@H](CCO)C1 ZINC000228330850 388382543 /nfs/dbraw/zinc/38/25/43/388382543.db2.gz BCHNLGHMNPWANG-NSHDSACASA-N 0 0 248.301 1.902 10 30 BDEERN CCc1ccc(C#N)c(CC(=O)OC)c1CO ZINC000575386268 388458397 /nfs/dbraw/zinc/45/83/97/388458397.db2.gz LDUXJPSJFIJCFC-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN C=CCS(=O)(=O)N(C)CC1CC(C)(C)C1 ZINC000530165560 388617700 /nfs/dbraw/zinc/61/77/00/388617700.db2.gz RWLVKCNROYOCNJ-UHFFFAOYSA-N 0 0 231.361 1.870 10 30 BDEERN COC(=O)CCCNc1ncccc1C#N ZINC000298199979 388605775 /nfs/dbraw/zinc/60/57/75/388605775.db2.gz IPNQXVLJRHZSIS-UHFFFAOYSA-N 0 0 219.244 1.318 10 30 BDEERN COC(=O)C#Cc1ccc(Br)cc1 ZINC000000345413 388615939 /nfs/dbraw/zinc/61/59/39/388615939.db2.gz WNFQGEHRFXJKKS-UHFFFAOYSA-N 0 0 239.068 1.974 10 30 BDEERN N#Cc1cccc(Cl)c1NCCn1ccnn1 ZINC000302191395 388620937 /nfs/dbraw/zinc/62/09/37/388620937.db2.gz RBRIFTAYUYXNIX-UHFFFAOYSA-N 0 0 247.689 1.915 10 30 BDEERN Cc1ccc(N[C@@H]2CCC[C@@H]2O)nc1C#N ZINC000302690546 388625675 /nfs/dbraw/zinc/62/56/75/388625675.db2.gz ZIZNJEYUBWLODG-KOLCDFICSA-N 0 0 217.272 1.587 10 30 BDEERN C[C@@H]1CCN(c2cnccc2C#N)C[C@@H]1O ZINC000092977623 388738796 /nfs/dbraw/zinc/73/87/96/388738796.db2.gz UQQYMPMDVJLFOH-SKDRFNHKSA-N 0 0 217.272 1.160 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)Nc1cc(C#N)ccn1 ZINC000277947714 388750474 /nfs/dbraw/zinc/75/04/74/388750474.db2.gz QWHFEUQONUUMJW-GXSJLCMTSA-N 0 0 245.282 1.707 10 30 BDEERN C=C1CN(c2ncc(Br)cc2N)C1 ZINC000575465140 388834780 /nfs/dbraw/zinc/83/47/80/388834780.db2.gz LSFDLDFOSUFIDO-UHFFFAOYSA-N 0 0 240.104 1.803 10 30 BDEERN C#C[C@@H](O)c1cc(N)cc(Br)c1 ZINC000575479664 388861169 /nfs/dbraw/zinc/86/11/69/388861169.db2.gz POPWYEHPDSVPHM-SECBINFHSA-N 0 0 226.073 1.698 10 30 BDEERN C=C(Cl)CN1C(=O)CCCNC1=O ZINC000575487205 388875094 /nfs/dbraw/zinc/87/50/94/388875094.db2.gz ABYFYXARNSFBIZ-UHFFFAOYSA-N 0 0 202.641 1.071 10 30 BDEERN C[C@H]1CCN(c2ccc(C#N)nc2)C[C@@H]1O ZINC000092978118 132238551 /nfs/dbraw/zinc/23/85/51/132238551.db2.gz GHGXUXRXIMANKU-CABZTGNLSA-N 0 0 217.272 1.160 10 30 BDEERN NN/C(=N/C1CC1)c1occc1Br ZINC000575506011 388991518 /nfs/dbraw/zinc/99/15/18/388991518.db2.gz BMOYUBQIQXEGFW-UHFFFAOYSA-N 0 0 244.092 1.414 10 30 BDEERN C[C@H]1SCCN(c2nccc(C#N)n2)[C@H]1C ZINC000297037164 132221435 /nfs/dbraw/zinc/22/14/35/132221435.db2.gz HROATVJOQWMQST-DTWKUNHWSA-N 0 0 234.328 1.678 10 30 BDEERN C[C@H]1CN(c2cccc(C#N)n2)CCS1 ZINC000122811643 132227876 /nfs/dbraw/zinc/22/78/76/132227876.db2.gz FMGWZACFRXOOJB-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN C[C@H]1CN(c2ccc(/C(N)=N/O)cc2)CCO1 ZINC000019865677 132327780 /nfs/dbraw/zinc/32/77/80/132327780.db2.gz RNRAJSCCXRLZBP-VIFPVBQESA-N 0 0 235.287 1.006 10 30 BDEERN N#Cc1ccccc1N1CCC[C@H](C(N)=O)C1 ZINC000020075880 132329614 /nfs/dbraw/zinc/32/96/14/132329614.db2.gz KKRMYIINVLYVIR-NSHDSACASA-N 0 0 229.283 1.260 10 30 BDEERN C[C@@H]1CCN(c2ccc(C#N)nc2)C[C@H]1O ZINC000299891087 132358647 /nfs/dbraw/zinc/35/86/47/132358647.db2.gz GHGXUXRXIMANKU-BXKDBHETSA-N 0 0 217.272 1.160 10 30 BDEERN N#Cc1nccnc1N1CCO[C@H]2CCC[C@@H]21 ZINC000054379422 132364674 /nfs/dbraw/zinc/36/46/74/132364674.db2.gz VGTKYHYSXYZYRU-QWRGUYRKSA-N 0 0 230.271 1.106 10 30 BDEERN C[C@@H]1OCC[C@@]1(C)NC(=O)Cc1cncnc1 ZINC000329583319 133963963 /nfs/dbraw/zinc/96/39/63/133963963.db2.gz QPWFBXFHUTVBDU-JOYOIKCWSA-N 0 0 235.287 1.543 10 30 BDEERN N#CCNc1c(F)c(F)nc(F)c1F ZINC000302753343 134158050 /nfs/dbraw/zinc/15/80/50/134158050.db2.gz HXOFFMQAIAFNIN-UHFFFAOYSA-N 0 0 205.114 1.573 10 30 BDEERN CC#CCNC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000181185587 134336799 /nfs/dbraw/zinc/33/67/99/134336799.db2.gz RJZYGVNVRYJYTN-UHFFFAOYSA-N 0 0 246.314 1.322 10 30 BDEERN C=C(C)CN1CCOC[C@@H]1c1nc(C)no1 ZINC000185077984 134373445 /nfs/dbraw/zinc/37/34/45/134373445.db2.gz BBSNWFYUYQPCOW-SNVBAGLBSA-N 0 0 223.276 1.327 10 30 BDEERN C=CCCOCCNC(=O)c1ccc(N)cc1 ZINC000227717069 134386013 /nfs/dbraw/zinc/38/60/13/134386013.db2.gz FFNSPDGKEICPBF-UHFFFAOYSA-N 0 0 234.299 1.591 10 30 BDEERN CCc1nc(C)cc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000408108296 134394382 /nfs/dbraw/zinc/39/43/82/134394382.db2.gz TXFLNYAQYPPCBU-WDEREUQCSA-N 0 0 230.315 1.874 10 30 BDEERN C=CCN(CCOC)C(=O)N[C@@H](C)C(C)C ZINC000190366698 134560256 /nfs/dbraw/zinc/56/02/56/134560256.db2.gz RWIVUKJSSJSONS-NSHDSACASA-N 0 0 228.336 1.875 10 30 BDEERN C=CCN(CCOC)C(=O)[C@H]1CC[C@H](C)O1 ZINC000191975689 134581077 /nfs/dbraw/zinc/58/10/77/134581077.db2.gz QWAPSNZOPUDZOJ-WDEREUQCSA-N 0 0 227.304 1.215 10 30 BDEERN CC#CCCSCc1nnnn1C(C)C ZINC000154959132 134680480 /nfs/dbraw/zinc/68/04/80/134680480.db2.gz GZBCHKPZRVEKRX-UHFFFAOYSA-N 0 0 224.333 1.901 10 30 BDEERN N#CCNc1cc(C#N)ccc1[N+](=O)[O-] ZINC000302746876 134859821 /nfs/dbraw/zinc/85/98/21/134859821.db2.gz FXJPIKOHUBQMNG-UHFFFAOYSA-N 0 0 202.173 1.402 10 30 BDEERN C#CCSCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000187982158 134939832 /nfs/dbraw/zinc/93/98/32/134939832.db2.gz JMPABJZRMNQQPR-GHMZBOCLSA-N 0 0 241.356 1.284 10 30 BDEERN Cc1ccnc(N2CCN([C@H](C)C#N)CC2)c1 ZINC000109462448 134959099 /nfs/dbraw/zinc/95/90/99/134959099.db2.gz HDLWXBFBXNZSKJ-GFCCVEGCSA-N 0 0 230.315 1.424 10 30 BDEERN C[C@@H](C#N)N1CCCC[C@H]1CN1CCOCC1 ZINC000248470448 135012585 /nfs/dbraw/zinc/01/25/85/135012585.db2.gz VCXHQIKMPBRGKJ-STQMWFEESA-N 0 0 237.347 1.085 10 30 BDEERN CC1(C)CCCN(S(=O)(=O)CCC#N)CC1 ZINC000336274502 135074147 /nfs/dbraw/zinc/07/41/47/135074147.db2.gz SQKOVSLFYOKQNL-UHFFFAOYSA-N 0 0 244.360 1.742 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000252502747 135091352 /nfs/dbraw/zinc/09/13/52/135091352.db2.gz IXLJCNWRXGNPLH-NQBHXWOUSA-N 0 0 238.331 1.594 10 30 BDEERN CC1(C)NC(=O)N([C@H]2CCC[C@H]2C#N)C1=O ZINC000259605454 135143138 /nfs/dbraw/zinc/14/31/38/135143138.db2.gz FRBDHXHNWUGPCV-YUMQZZPRSA-N 0 0 221.260 1.009 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N1CCOC[C@H]1C#N ZINC000342307972 135258255 /nfs/dbraw/zinc/25/82/55/135258255.db2.gz MDSSEKREYVEJTJ-MXWKQRLJSA-N 0 0 222.288 1.174 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1cccc(F)c1C#N ZINC000087128041 135502050 /nfs/dbraw/zinc/50/20/50/135502050.db2.gz HHKHFLBSFURKJI-JGVFFNPUSA-N 0 0 208.236 1.879 10 30 BDEERN C=C[C@](C)(CC)C(=O)NCCn1cc(C)cn1 ZINC000135057198 135553210 /nfs/dbraw/zinc/55/32/10/135553210.db2.gz WODRKKSTIHESRX-CYBMUJFWSA-N 0 0 235.331 1.910 10 30 BDEERN C=C(Br)CO[C@@H]1CCOC1 ZINC000306877404 397934389 /nfs/dbraw/zinc/93/43/89/397934389.db2.gz IAIMPJXKBAZMCX-SSDOTTSWSA-N 0 0 207.067 1.701 10 30 BDEERN N#CCCn1cccc1CN1CCOCC1 ZINC000020432018 397964666 /nfs/dbraw/zinc/96/46/66/397964666.db2.gz JXPHFRIWQQNRLV-UHFFFAOYSA-N 0 0 219.288 1.234 10 30 BDEERN N#C[C@@H]1CCN(c2nsnc2Cl)C1 ZINC000575596468 398010469 /nfs/dbraw/zinc/01/04/69/398010469.db2.gz MXRMRLMOBITJIT-YFKPBYRVSA-N 0 0 214.681 1.541 10 30 BDEERN C#C[C@@H](NN)c1occc1Br ZINC000575582660 397984853 /nfs/dbraw/zinc/98/48/53/397984853.db2.gz PLWRJDDOKOHIBB-ZCFIWIBFSA-N 0 0 215.050 1.180 10 30 BDEERN N#Cc1ccc([N+](=O)[O-])c(NC2CC(CO)C2)c1 ZINC000596555818 398083971 /nfs/dbraw/zinc/08/39/71/398083971.db2.gz HHDLVTQUNKSEEE-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN N#Cc1ccncc1NC1CC(CO)C1 ZINC000596556378 398084126 /nfs/dbraw/zinc/08/41/26/398084126.db2.gz NIGVYKAUAATLLW-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN C[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]1(N)C#N ZINC000260716697 398103603 /nfs/dbraw/zinc/10/36/03/398103603.db2.gz JZVAAVYNKNHCTF-CABZTGNLSA-N 0 0 239.319 1.627 10 30 BDEERN COC(C)(C)CC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000230934829 398097361 /nfs/dbraw/zinc/09/73/61/398097361.db2.gz QPSSXIDNXJQRCU-VHSXEESVSA-N 0 0 224.304 1.610 10 30 BDEERN CCc1cc(CO)c(C#N)cc1CC(=O)OC ZINC000575386422 398129429 /nfs/dbraw/zinc/12/94/29/398129429.db2.gz UVHMBXLTNPDGCW-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CCS[C@@H](C)C1 ZINC000300947200 487558602 /nfs/dbraw/zinc/55/86/02/487558602.db2.gz FNPUMIZSSIRKAG-JGVFFNPUSA-N 0 0 201.291 1.063 10 30 BDEERN C#CCCC(=O)O/N=C(\C)c1nccs1 ZINC000049050970 166118352 /nfs/dbraw/zinc/11/83/52/166118352.db2.gz KVAHEXIHNVKUMO-XYOKQWHBSA-N 0 0 222.269 1.824 10 30 BDEERN C#CCN[C@@](C)(C(=O)OCC)c1ccc(O)cc1 ZINC000051965207 166191247 /nfs/dbraw/zinc/19/12/47/166191247.db2.gz QUCAVAUOFQSBDI-CQSZACIVSA-N 0 0 247.294 1.393 10 30 BDEERN C#CCN[C@H](C#N)c1ccc(F)cc1F ZINC000051962776 166192541 /nfs/dbraw/zinc/19/25/41/166192541.db2.gz QOBIWYALDSVGKT-LLVKDONJSA-N 0 0 206.195 1.752 10 30 BDEERN C#CCN[C@@]1(C(=O)OC)CCc2ccccc21 ZINC000051964264 166192924 /nfs/dbraw/zinc/19/29/24/166192924.db2.gz MHPVMSGIQUETDJ-AWEZNQCLSA-N 0 0 229.279 1.224 10 30 BDEERN C#CCN[C@]1(C(=O)OC)CCc2ccccc21 ZINC000051964266 166193925 /nfs/dbraw/zinc/19/39/25/166193925.db2.gz MHPVMSGIQUETDJ-CQSZACIVSA-N 0 0 229.279 1.224 10 30 BDEERN CCN(CC)C(=O)[C@@H](C)N(CCC#N)C1CC1 ZINC000042549109 169755488 /nfs/dbraw/zinc/75/54/88/169755488.db2.gz GPJLMPYJYJDFNR-LLVKDONJSA-N 0 0 237.347 1.621 10 30 BDEERN C=CCC[C@H](O)CNC(=O)OC(C)(C)C ZINC000039093886 166303693 /nfs/dbraw/zinc/30/36/93/166303693.db2.gz IGFVPZDGVBLVBJ-VIFPVBQESA-N 0 0 215.293 1.838 10 30 BDEERN C=CCNC(=O)CCC(=O)c1cccc(N)c1 ZINC000049822411 166363922 /nfs/dbraw/zinc/36/39/22/166363922.db2.gz LUYJAHMYVMHOQS-UHFFFAOYSA-N 0 0 232.283 1.534 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1cc(C#N)ccc1C ZINC000050430301 166388763 /nfs/dbraw/zinc/38/87/63/166388763.db2.gz MGCPXCXWWKATDN-NSHDSACASA-N 0 0 243.310 1.969 10 30 BDEERN C=CCNC(=O)c1ccc(OCC)c(N)c1 ZINC000036292628 166393788 /nfs/dbraw/zinc/39/37/88/166393788.db2.gz QEXIANCDZMAZLR-UHFFFAOYSA-N 0 0 220.272 1.583 10 30 BDEERN C=CCNCC(=O)c1ccc(OC)cc1 ZINC000041613049 166399679 /nfs/dbraw/zinc/39/96/79/166399679.db2.gz JYKIHVWEKJHMFS-UHFFFAOYSA-N 0 0 205.257 1.654 10 30 BDEERN C=CCN[C@@](C)(C(=O)OC)c1ccccc1OC ZINC000051961191 166405629 /nfs/dbraw/zinc/40/56/29/166405629.db2.gz ZKAPDEDFPSPMDD-CQSZACIVSA-N 0 0 249.310 1.859 10 30 BDEERN CC(C)CNC(=O)Cc1ccc(/C(N)=N/O)cc1 ZINC000104107831 166986548 /nfs/dbraw/zinc/98/65/48/166986548.db2.gz GZRRAQBTIFMOHW-UHFFFAOYSA-N 0 0 249.314 1.096 10 30 BDEERN CC(C)NC(=O)C(=O)/C=C/c1ccccc1 ZINC000005384413 167036881 /nfs/dbraw/zinc/03/68/81/167036881.db2.gz SLEKIAAWGZXGRE-CMDGGOBGSA-N 0 0 217.268 1.794 10 30 BDEERN CC(C)NC(=O)c1ccc(C#CCCO)cc1 ZINC000037566971 167088507 /nfs/dbraw/zinc/08/85/07/167088507.db2.gz BNCNCPNUDZVXLC-UHFFFAOYSA-N 0 0 231.295 1.559 10 30 BDEERN CC(C)N[C@@H](C#N)CN1CCC(C)(C)CC1 ZINC000061821690 167129967 /nfs/dbraw/zinc/12/99/67/167129967.db2.gz ZGGLKKXKDCILRS-LBPRGKRZSA-N 0 0 223.364 1.999 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N[C@@H]1CCCOC1 ZINC000071023884 167340922 /nfs/dbraw/zinc/34/09/22/167340922.db2.gz AWGCCACOQYXXRS-NXEZZACHSA-N 0 0 210.277 1.077 10 30 BDEERN Cc1nc(O)c([N+](=O)[O-])n1-c1ccccc1 ZINC000002482845 168132957 /nfs/dbraw/zinc/13/29/57/168132957.db2.gz CKTSKRUQPINUNT-JTQLQIEISA-N 0 0 219.200 1.054 10 30 BDEERN CC1CCC(C#N)(N2CCOCC2)CC1 ZINC000019935195 168149506 /nfs/dbraw/zinc/14/95/06/168149506.db2.gz POEDCBYHKUHTAA-UHFFFAOYSA-N 0 0 208.305 1.791 10 30 BDEERN Cc1ccc(N[C@H]2CCO[C@H]2C)nc1C#N ZINC000302673130 411389298 /nfs/dbraw/zinc/38/92/98/411389298.db2.gz SKDUCHXVRCMJBB-UWVGGRQHSA-N 0 0 217.272 1.851 10 30 BDEERN CCC(C#N)(CC)C(=O)Nc1ncc[nH]1 ZINC000104149350 168260124 /nfs/dbraw/zinc/26/01/24/168260124.db2.gz LHHRZCPIKDUMRA-UHFFFAOYSA-N 0 0 206.249 1.678 10 30 BDEERN CCN(CCOC)C(=O)[C@@H](C#N)C(C)C ZINC000044824729 169862547 /nfs/dbraw/zinc/86/25/47/169862547.db2.gz NDBXLKAOVUDXHJ-JTQLQIEISA-N 0 0 212.293 1.277 10 30 BDEERN CCNC(=O)CN(C)[C@@H]1C[C@H](C)CC[C@@H]1C#N ZINC000049726703 170055818 /nfs/dbraw/zinc/05/58/18/170055818.db2.gz VSENJLRHGRMQGQ-IJLUTSLNSA-N 0 0 237.347 1.383 10 30 BDEERN CCNC(=O)COc1ccc(/C(C)=N/O)cc1 ZINC000019517908 170068035 /nfs/dbraw/zinc/06/80/35/170068035.db2.gz AOIWQBDSDSCJKM-NTEUORMPSA-N 0 0 236.271 1.400 10 30 BDEERN CCNC(=O)NCc1ccc(C#CCCO)cc1 ZINC000049589802 170081302 /nfs/dbraw/zinc/08/13/02/170081302.db2.gz GENXXAAXYVPHOY-UHFFFAOYSA-N 0 0 246.310 1.240 10 30 BDEERN CCNC(=O)Nc1cc(C#CCO)ccc1OC ZINC000049589953 170084037 /nfs/dbraw/zinc/08/40/37/170084037.db2.gz ACCQYHKDIFSRBY-UHFFFAOYSA-N 0 0 248.282 1.180 10 30 BDEERN CCN[C@@](C)(C#N)CCN(C)Cc1nccn1C ZINC000062319693 170155220 /nfs/dbraw/zinc/15/52/20/170155220.db2.gz UWWOYVQPPDERHV-CYBMUJFWSA-N 0 0 249.362 1.134 10 30 BDEERN CCN[C@H](C#N)Cn1ncc2ccccc21 ZINC000050527914 170155717 /nfs/dbraw/zinc/15/57/17/170155717.db2.gz PLLFVJSLMOVDIL-LLVKDONJSA-N 0 0 214.272 1.538 10 30 BDEERN CCN[C@H](C#N)CCn1nc(C)c(CC)c1C ZINC000062440494 170155796 /nfs/dbraw/zinc/15/57/96/170155796.db2.gz FKJSMYGWDSIAOG-LBPRGKRZSA-N 0 0 234.347 1.954 10 30 BDEERN CCN[C@H](C#N)CCn1ncc2ccccc21 ZINC000062440779 170155867 /nfs/dbraw/zinc/15/58/67/170155867.db2.gz TUMKFYUWKOFJMP-LBPRGKRZSA-N 0 0 228.299 1.928 10 30 BDEERN CCOC(=O)C(C#N)=NNc1ccc(C)cc1 ZINC000031703061 170181668 /nfs/dbraw/zinc/18/16/68/170181668.db2.gz LJJWDVKQLWYWDW-PTNGSMBKSA-N 0 0 231.255 1.850 10 30 BDEERN CCOC(=O)C(=O)Nc1ccc(CC#N)cc1 ZINC000051602189 170184139 /nfs/dbraw/zinc/18/41/39/170184139.db2.gz FBIJGCXJYPAGLG-UHFFFAOYSA-N 0 0 232.239 1.254 10 30 BDEERN CCOC(=O)C1=C(C)[C@H](C(=O)OCC)CC1=O ZINC000096068528 170191696 /nfs/dbraw/zinc/19/16/96/170191696.db2.gz OVUARYQQKJIEMC-MRVPVSSYSA-N 0 0 240.255 1.018 10 30 BDEERN CCOC(=O)CNCc1cccc(C#N)c1 ZINC000037472472 170225798 /nfs/dbraw/zinc/22/57/98/170225798.db2.gz LMIJDUCGNWDXGS-UHFFFAOYSA-N 0 0 218.256 1.211 10 30 BDEERN CCOC(=O)N1CCN([C@@H](C)CC#N)CC1 ZINC000049820100 170239701 /nfs/dbraw/zinc/23/97/01/170239701.db2.gz GHIFFCHLTPVLOD-JTQLQIEISA-N 0 0 225.292 1.063 10 30 BDEERN CCOC(=O)Oc1ccc(CC=O)cc1OC ZINC000098179283 170244618 /nfs/dbraw/zinc/24/46/18/170244618.db2.gz GJIRJTDHYRNYNI-UHFFFAOYSA-N 0 0 238.239 1.972 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1cccc(C)n1 ZINC000091369080 170244842 /nfs/dbraw/zinc/24/48/42/170244842.db2.gz GEXNBNJYUPMWDR-VIFPVBQESA-N 0 0 204.229 1.560 10 30 BDEERN CCOC(=O)[C@@H]1CCCN1c1ncccc1C#N ZINC000042718370 170258325 /nfs/dbraw/zinc/25/83/25/170258325.db2.gz GLYGANHIMXEWJB-NSHDSACASA-N 0 0 245.282 1.485 10 30 BDEERN CCOC(=O)[C@H](C#N)c1nc(C)cc(C)n1 ZINC000044197678 170263711 /nfs/dbraw/zinc/26/37/11/170263711.db2.gz OEXXWEVRDHHDII-SECBINFHSA-N 0 0 219.244 1.264 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1cccs1 ZINC000039645163 170264021 /nfs/dbraw/zinc/26/40/21/170264021.db2.gz ODDHPUZWAIDXGP-QMMMGPOBSA-N 0 0 209.270 1.993 10 30 BDEERN CCOC(=O)[C@H](C#N)c1cc(C)nc(C)n1 ZINC000082287632 170264260 /nfs/dbraw/zinc/26/42/60/170264260.db2.gz OEHGXBNJTHUZBD-SECBINFHSA-N 0 0 219.244 1.264 10 30 BDEERN CCOC(=O)[C@](C)(C#N)Cc1ccccn1 ZINC000082164624 170282635 /nfs/dbraw/zinc/28/26/35/170282635.db2.gz ADQZYJTWNUSGCH-LBPRGKRZSA-N 0 0 218.256 1.717 10 30 BDEERN CCOC(=O)[C@](C)(C#N)c1ccccn1 ZINC000075604555 170282951 /nfs/dbraw/zinc/28/29/51/170282951.db2.gz XTGWIISAOSOCCP-LLVKDONJSA-N 0 0 204.229 1.426 10 30 BDEERN CCOC(=O)c1c(C#N)c2ccccc2n1O ZINC000001870000 170287876 /nfs/dbraw/zinc/28/78/76/170287876.db2.gz FQEGTISMQIGOBP-UHFFFAOYSA-N 0 0 230.223 1.927 10 30 BDEERN CCOC(=O)c1nc(C)cc(C#N)c1N ZINC000206997172 170307173 /nfs/dbraw/zinc/30/71/73/170307173.db2.gz QISPIQVRWXANCC-UHFFFAOYSA-N 0 0 205.217 1.021 10 30 BDEERN CCOCC(=O)Nc1ccc(C)c(C#CCO)c1 ZINC000104069385 170348067 /nfs/dbraw/zinc/34/80/67/170348067.db2.gz JWUXAWAJWADPLW-UHFFFAOYSA-N 0 0 247.294 1.314 10 30 BDEERN CCOCCC(=O)Nc1cccc(C#CCO)c1 ZINC000053733835 170363080 /nfs/dbraw/zinc/36/30/80/170363080.db2.gz HTLFGXFUVWUUGC-UHFFFAOYSA-N 0 0 247.294 1.396 10 30 BDEERN CCOCc1cc(C#CCCO)ccc1OC ZINC000049620006 170458534 /nfs/dbraw/zinc/45/85/34/170458534.db2.gz PLEIWFXRYYJJLV-UHFFFAOYSA-N 0 0 234.295 1.966 10 30 BDEERN CC[C@@H](C)N[C@]1(C#N)CCN(C2CC2)C1 ZINC000061991120 170758978 /nfs/dbraw/zinc/75/89/78/170758978.db2.gz JJQORFNYGHFAMM-PWSUYJOCSA-N 0 0 207.321 1.505 10 30 BDEERN CC[C@@H](CC#N)NC(=O)c1ccccc1N ZINC000054180357 170811550 /nfs/dbraw/zinc/81/15/50/170811550.db2.gz QROGFIPKFPGNEZ-VIFPVBQESA-N 0 0 217.272 1.691 10 30 BDEERN CC[C@@](C)(CCO)Nc1cccc(C#N)n1 ZINC000229781820 171166187 /nfs/dbraw/zinc/16/61/87/171166187.db2.gz JLZPHEKSXDUZQR-LBPRGKRZSA-N 0 0 219.288 1.916 10 30 BDEERN CC[C@H](C#N)[S@@](=O)c1ccccc1N ZINC000043554121 171221426 /nfs/dbraw/zinc/22/14/26/171221426.db2.gz LOGJJIVULQJEDU-CLAHSXSESA-N 0 0 208.286 1.679 10 30 BDEERN CC[C@H](C)CC(=O)ON1C(=O)CCC1=O ZINC000103641648 171263550 /nfs/dbraw/zinc/26/35/50/171263550.db2.gz SNOLQJMYXJBKHV-ZETCQYMHSA-N 0 0 213.233 1.030 10 30 BDEERN CC[C@H](CC#N)NC(=O)c1ccccc1N ZINC000054180359 171419820 /nfs/dbraw/zinc/41/98/20/171419820.db2.gz QROGFIPKFPGNEZ-SECBINFHSA-N 0 0 217.272 1.691 10 30 BDEERN CCn1c(Sc2ncccc2C#N)n[nH]c1=O ZINC000061595290 172147956 /nfs/dbraw/zinc/14/79/56/172147956.db2.gz FJMXSTXLNFKOCK-UHFFFAOYSA-N 0 0 247.283 1.009 10 30 BDEERN CCn1nnc(C#N)c1C(Cl)(Cl)Cl ZINC000062297530 172285434 /nfs/dbraw/zinc/28/54/34/172285434.db2.gz RIRQPWRRQGKBHO-UHFFFAOYSA-N 0 0 239.493 1.996 10 30 BDEERN CN(C(=O)OC(C)(C)C)[C@@H](C#N)CCCCO ZINC000071973219 172325066 /nfs/dbraw/zinc/32/50/66/172325066.db2.gz WWXILGKOKLUERN-SNVBAGLBSA-N 0 0 242.319 1.908 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1Cc1ccc(C#N)o1 ZINC000122646497 172386327 /nfs/dbraw/zinc/38/63/27/172386327.db2.gz UCMZIXCZKHUXKK-GFCCVEGCSA-N 0 0 247.298 1.204 10 30 BDEERN CN(C[C@@H]1CCOC1)c1ccc(/C(N)=N/O)cc1 ZINC000061950538 172819488 /nfs/dbraw/zinc/81/94/88/172819488.db2.gz AFSDJAXABSKYCD-JTQLQIEISA-N 0 0 249.314 1.254 10 30 BDEERN CN(c1ccccc1)c1cc(/C(N)=N/O)ccn1 ZINC000019504548 172949650 /nfs/dbraw/zinc/94/96/50/172949650.db2.gz JYUNEDMSBJPRBH-UHFFFAOYSA-N 0 0 242.282 1.944 10 30 BDEERN CN1CCN(Nc2ccc(C#N)cc2)CC1 ZINC000020220185 173093072 /nfs/dbraw/zinc/09/30/72/173093072.db2.gz ICBGOHCMKFHZBD-UHFFFAOYSA-N 0 0 216.288 1.133 10 30 BDEERN CN1CC[C@](C#N)(Nc2ccccc2)C1 ZINC000061990861 173162534 /nfs/dbraw/zinc/16/25/34/173162534.db2.gz QKCCMBPYRSGQCO-GFCCVEGCSA-N 0 0 201.273 1.696 10 30 BDEERN CN1CC[C@](C#N)(NC2CCCCC2)C1 ZINC000061991093 173163859 /nfs/dbraw/zinc/16/38/59/173163859.db2.gz UEVJQYNYJQVFCD-GFCCVEGCSA-N 0 0 207.321 1.507 10 30 BDEERN CNC(=O)[C@H](C)Nc1ccc(F)c(C#N)c1 ZINC000051636737 173303878 /nfs/dbraw/zinc/30/38/78/173303878.db2.gz XLCZSKVWGYWKNV-ZETCQYMHSA-N 0 0 221.235 1.244 10 30 BDEERN CNC(=O)c1cc(OC2CC2)ccc1C#N ZINC000095722639 173309718 /nfs/dbraw/zinc/30/97/18/173309718.db2.gz LKNIRCMFQINYGK-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CN[C@@H](C#N)CCOc1ccc(C)cc1OC ZINC000019667078 173409506 /nfs/dbraw/zinc/40/95/06/173409506.db2.gz ZOKSZAWABAFPSJ-LLVKDONJSA-N 0 0 234.299 1.884 10 30 BDEERN CN[C@@](C)(C#N)Cn1nc(C)c(Cl)c1C ZINC000050587953 173440074 /nfs/dbraw/zinc/44/00/74/173440074.db2.gz SRHQBNTZKOBSOF-JTQLQIEISA-N 0 0 226.711 1.655 10 30 BDEERN CN[C@H](C#N)CN1CCc2ccccc2C1 ZINC000045307576 173441158 /nfs/dbraw/zinc/44/11/58/173441158.db2.gz YXGKBTMMHPAUFD-CYBMUJFWSA-N 0 0 215.300 1.156 10 30 BDEERN COC(=O)c1cc(N)ccc1N(C)C[C@H](C)C#N ZINC000042462340 173859508 /nfs/dbraw/zinc/85/95/08/173859508.db2.gz RPAZQGSCSLLOPH-SECBINFHSA-N 0 0 247.298 1.651 10 30 BDEERN COCCC(=O)N[C@@H](C#N)c1ccccc1 ZINC000053731258 174131643 /nfs/dbraw/zinc/13/16/43/174131643.db2.gz ATATYPLMRFDYES-NSHDSACASA-N 0 0 218.256 1.404 10 30 BDEERN COCCC(=O)Nc1ccc(N)cc1C#N ZINC000053730781 174135475 /nfs/dbraw/zinc/13/54/75/174135475.db2.gz SGEYNOLMGBNHOV-UHFFFAOYSA-N 0 0 219.244 1.115 10 30 BDEERN COCCCOCc1cccc(C#CCO)c1 ZINC000049619772 174255580 /nfs/dbraw/zinc/25/55/80/174255580.db2.gz ZDKDHPAWYJXTOV-UHFFFAOYSA-N 0 0 234.295 1.584 10 30 BDEERN COCCN(CCC#N)c1ccc(C#N)cc1N ZINC000071225476 174289625 /nfs/dbraw/zinc/28/96/25/174289625.db2.gz JTRUPOZBSQDBBJ-UHFFFAOYSA-N 0 0 244.298 1.507 10 30 BDEERN COCCOc1ccc(F)cc1C#CCCO ZINC000037653968 174368425 /nfs/dbraw/zinc/36/84/25/174368425.db2.gz ATMVHMULNDITAA-UHFFFAOYSA-N 0 0 238.258 1.585 10 30 BDEERN COC[C@@H](C)N(C)C(=O)C1(C#N)CCCCC1 ZINC000044385998 174445506 /nfs/dbraw/zinc/44/55/06/174445506.db2.gz KGXBWIYCBUVNAI-LLVKDONJSA-N 0 0 238.331 1.954 10 30 BDEERN COc1cc(OC)c([C@@H](N)C#N)cc1OC ZINC000022178046 175007865 /nfs/dbraw/zinc/00/78/65/175007865.db2.gz AHZBELLAFWMJEA-QMMMGPOBSA-N 0 0 222.244 1.236 10 30 BDEERN COc1ccc(C(=O)NC(C)(C)C#N)c(O)c1 ZINC000040221153 175058608 /nfs/dbraw/zinc/05/86/08/175058608.db2.gz ITJQXTZMHGNXLN-UHFFFAOYSA-N 0 0 234.255 1.433 10 30 BDEERN COc1cccc([C@H](C#N)N(C)C)c1OC ZINC000019934979 175291953 /nfs/dbraw/zinc/29/19/53/175291953.db2.gz UAFYFKZXWPHUAF-JTQLQIEISA-N 0 0 220.272 1.830 10 30 BDEERN C[C@@H](CC#N)N1C(=O)c2ccccc2C1=O ZINC000041227516 175637916 /nfs/dbraw/zinc/63/79/16/175637916.db2.gz JJHQHGBIMCWSFA-QMMMGPOBSA-N 0 0 214.224 1.585 10 30 BDEERN C[C@@H]1CN(Cc2cccnc2C#N)[C@H](C)CO1 ZINC000061664311 176307442 /nfs/dbraw/zinc/30/74/42/176307442.db2.gz BJGSUIZFOMEREG-GHMZBOCLSA-N 0 0 231.299 1.562 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)NCc1ccc(C#CCO)cc1 ZINC000049587895 176386392 /nfs/dbraw/zinc/38/63/92/176386392.db2.gz NZRGDPWVPNXZCN-RISCZKNCSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(C#N)c1 ZINC000076099465 176399454 /nfs/dbraw/zinc/39/94/54/176399454.db2.gz MRFXIBSAIUFNIO-KCJUWKMLSA-N 0 0 243.266 1.021 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000134260399 176479759 /nfs/dbraw/zinc/47/97/59/176479759.db2.gz YUMCWQQPNWJFLJ-JOYOIKCWSA-N 0 0 230.267 1.465 10 30 BDEERN C[C@H](C#N)Cn1cccc(Br)c1=O ZINC000057833866 176554292 /nfs/dbraw/zinc/55/42/92/176554292.db2.gz YPJXVWAKERTGNN-SSDOTTSWSA-N 0 0 241.088 1.770 10 30 BDEERN C[C@H](C(=O)N1CCCCC1)N(CCC#N)C1CC1 ZINC000042549117 176561977 /nfs/dbraw/zinc/56/19/77/176561977.db2.gz RLGVWMBWYBEDGD-GFCCVEGCSA-N 0 0 249.358 1.765 10 30 BDEERN C[C@H](CN(C)C(=O)OC(C)(C)C)/C(N)=N\O ZINC000054138828 176648923 /nfs/dbraw/zinc/64/89/23/176648923.db2.gz IQFCEJTWEISRPL-SSDOTTSWSA-N 0 0 231.296 1.236 10 30 BDEERN C[C@H](Nc1nccc(C#N)n1)[C@H]1CCCO1 ZINC000231897046 176939148 /nfs/dbraw/zinc/93/91/48/176939148.db2.gz JCYVJESKQGJRLT-WCBMZHEXSA-N 0 0 218.260 1.328 10 30 BDEERN C[C@H]1CC(=O)N(Cc2sccc2C#CCO)C1 ZINC000062817516 177062316 /nfs/dbraw/zinc/06/23/16/177062316.db2.gz FYKOCENLAUHVAQ-JTQLQIEISA-N 0 0 249.335 1.460 10 30 BDEERN C[C@H]1CCc2c(C#N)c(=O)n(C)cc2C1 ZINC000072416824 177209309 /nfs/dbraw/zinc/20/93/09/177209309.db2.gz CNAFAXOUIDMMTD-QMMMGPOBSA-N 0 0 202.257 1.382 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cc(C#CCO)ccc1F ZINC000052299386 177347833 /nfs/dbraw/zinc/34/78/33/177347833.db2.gz NMSKTDSWRVAFNF-ZANVPECISA-N 0 0 247.269 1.308 10 30 BDEERN C[C@H]1C[C@H]1C(=O)Nc1ncc(C#CC[NH3+])s1 ZINC000037471176 177376783 /nfs/dbraw/zinc/37/67/83/177376783.db2.gz IGUDQPRHTPKZTD-IONNQARKSA-N 0 0 235.312 1.048 10 30 BDEERN C[C@H]1C[C@H]1C(=O)NCc1ccccc1C#CCO ZINC000049588012 177376859 /nfs/dbraw/zinc/37/68/59/177376859.db2.gz CMRGQOBBYGTARP-SMDDNHRTSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H]1NC(=O)CC[C@@H]1Nc1ccc(F)cc1C#N ZINC000281761529 177393591 /nfs/dbraw/zinc/39/35/91/177393591.db2.gz YUEAUCHYGPWKQN-KCJUWKMLSA-N 0 0 247.273 1.776 10 30 BDEERN C[C@H]1CC[C@H](C(=O)NC2(C#N)CCC2)O1 ZINC000150948089 323003699 /nfs/dbraw/zinc/00/36/99/323003699.db2.gz XYTKADDAVVKAGK-DTWKUNHWSA-N 0 0 208.261 1.116 10 30 BDEERN CC1CC(C(=O)N2CCC(C#N)CC2)C1 ZINC000531239600 323086418 /nfs/dbraw/zinc/08/64/18/323086418.db2.gz IWBLMAKTOOTRCK-UHFFFAOYSA-N 0 0 206.289 1.795 10 30 BDEERN CC(C)(C#N)N1CCC(N2CCCC2=O)CC1 ZINC000160930802 323139402 /nfs/dbraw/zinc/13/94/02/323139402.db2.gz MNJHNTVKMFIHKS-UHFFFAOYSA-N 0 0 235.331 1.375 10 30 BDEERN CC(C)C/N=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536959452 323971291 /nfs/dbraw/zinc/97/12/91/323971291.db2.gz NNZKZSSGZDAEOD-PZHUPROXSA-N 0 0 236.319 1.390 10 30 BDEERN C[C@H]1CC[C@H](C(=O)NCc2ccc(C#N)cc2)O1 ZINC000127806129 324789502 /nfs/dbraw/zinc/78/95/02/324789502.db2.gz AWRIMUSPNNQJGE-GXFFZTMASA-N 0 0 244.294 1.742 10 30 BDEERN CC(C)N(CCC#N)C(=O)[C@H]1CC[C@H](C)O1 ZINC000130351463 325044487 /nfs/dbraw/zinc/04/44/87/325044487.db2.gz ATBZTPJEWPAHPQ-WDEREUQCSA-N 0 0 224.304 1.705 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)cn1 ZINC000130646833 325076204 /nfs/dbraw/zinc/07/62/04/325076204.db2.gz JCHMQLNTJMKXEY-UWVGGRQHSA-N 0 0 245.282 1.203 10 30 BDEERN Cc1cc(NCC2CC(O)C2)cc(C#N)n1 ZINC000308275300 326129062 /nfs/dbraw/zinc/12/90/62/326129062.db2.gz FFOANTUTXXKVOB-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cccnc1 ZINC000061889235 488065727 /nfs/dbraw/zinc/06/57/27/488065727.db2.gz CEMKWBXEKOQAOX-MWLCHTKSSA-N 0 0 215.256 1.504 10 30 BDEERN CC(C)(C)OC(=O)N1CC2(CC[C@@H]2C=O)C1 ZINC000238176725 488068399 /nfs/dbraw/zinc/06/83/99/488068399.db2.gz LKQWMJOUDZLUOM-SECBINFHSA-N 0 0 225.288 1.832 10 30 BDEERN C#CCNC(=O)CSCc1ccc(Cl)o1 ZINC000757168547 582549651 /nfs/dbraw/zinc/54/96/51/582549651.db2.gz BQKPKRBOQKOUBU-UHFFFAOYSA-N 0 0 243.715 1.916 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)NCC2(CC#N)CC2)O1 ZINC000404246527 534132054 /nfs/dbraw/zinc/13/20/54/534132054.db2.gz GZSJFLSUOBQCSA-ZJUUUORDSA-N 0 0 222.288 1.364 10 30 BDEERN CSCCC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000069982463 518173765 /nfs/dbraw/zinc/17/37/65/518173765.db2.gz YHKJZELQCRLHHB-BDAKNGLRSA-N 0 0 212.318 1.548 10 30 BDEERN C=C(Cl)CN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173759600 534440175 /nfs/dbraw/zinc/44/01/75/534440175.db2.gz WSNYXXMDWGSSBV-SECBINFHSA-N 0 0 242.710 1.239 10 30 BDEERN C=CCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O ZINC000178351882 534622659 /nfs/dbraw/zinc/62/26/59/534622659.db2.gz KCOPAZYANGFKAC-OCCSQVGLSA-N 0 0 231.295 1.727 10 30 BDEERN COC(=O)[C@H]1CC(=NO)c2ccccc21 ZINC000242592205 523944012 /nfs/dbraw/zinc/94/40/12/523944012.db2.gz OMGZOHFJDXEXSS-VIFPVBQESA-N 0 0 205.213 1.525 10 30 BDEERN C=CCN(CCO)c1ccc(C)cc1[N+](=O)[O-] ZINC000157706392 534833494 /nfs/dbraw/zinc/83/34/94/534833494.db2.gz GSMPRRFUJPFGEK-UHFFFAOYSA-N 0 0 236.271 1.888 10 30 BDEERN C=C(Cl)CN1CC[S@@](=O)CC[C@@H]1C ZINC000306276129 526886906 /nfs/dbraw/zinc/88/69/06/526886906.db2.gz RORDLSXCGKTGMR-ZANVPECISA-N 0 0 221.753 1.582 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)C(C)C ZINC000300847675 527403698 /nfs/dbraw/zinc/40/36/98/527403698.db2.gz DWNYVQPEDDINIF-DCAQKATOSA-N 0 0 209.289 1.328 10 30 BDEERN CN(CCC#N)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225633576 536297898 /nfs/dbraw/zinc/29/78/98/536297898.db2.gz YSGOMJOSFLQWCS-UHFFFAOYSA-N 0 0 243.266 1.167 10 30 BDEERN CN1C(=O)CS/C1=N/C1CCCCC1 ZINC000261493257 536315506 /nfs/dbraw/zinc/31/55/06/536315506.db2.gz KTNDNBLGHKNAGQ-ZHACJKMWSA-N 0 0 212.318 1.880 10 30 BDEERN COc1ccc2c(c1)C[C@]1(CC2)O[C@H]1C#N ZINC000309506051 566337745 /nfs/dbraw/zinc/33/77/45/566337745.db2.gz PQZOWXFKLSPJNJ-STQMWFEESA-N 0 0 215.252 1.845 10 30 BDEERN COC(=O)Nc1ccccc1C(=O)N[C@H](C)C#N ZINC000112882925 588819942 /nfs/dbraw/zinc/81/99/42/588819942.db2.gz MQMJZNRAZVVLHT-MRVPVSSYSA-N 0 0 247.254 1.507 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@]12CCc1ccccc12 ZINC000234593521 582460958 /nfs/dbraw/zinc/46/09/58/582460958.db2.gz SICSOLUTLDSICO-NWDGAFQWSA-N 0 0 238.670 1.966 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]1(C)CC(C)(C)OC ZINC000234596378 582461066 /nfs/dbraw/zinc/46/10/66/582461066.db2.gz NAOCBMLETKDMFZ-ZJUUUORDSA-N 0 0 236.695 1.699 10 30 BDEERN C[C@H](S)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000757163341 582544846 /nfs/dbraw/zinc/54/48/46/582544846.db2.gz ODELRUQVMNXWHL-IUCAKERBSA-N 0 0 247.360 1.941 10 30 BDEERN CC(=O)[C@H]1CCCN(c2ccc(C#N)cn2)C1 ZINC000111690996 582817923 /nfs/dbraw/zinc/81/79/23/582817923.db2.gz QYMOUQFUYYIAGN-LBPRGKRZSA-N 0 0 229.283 1.759 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]12CCO[C@H]2C ZINC000251223126 583978681 /nfs/dbraw/zinc/97/86/81/583978681.db2.gz ZAPQVQWDZZYVQN-MVWJERBFSA-N 0 0 228.288 1.666 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@@H](CCC)NC1=S ZINC000757133559 586426044 /nfs/dbraw/zinc/42/60/44/586426044.db2.gz JTYFOLQTTRLGLW-HTQZYQBOSA-N 0 0 212.318 1.446 10 30 BDEERN C#C[C@@H]1CCCN1c1cc[nH+]cc1C(=O)[O-] ZINC000757175882 586432995 /nfs/dbraw/zinc/43/29/95/586432995.db2.gz NOAZFNCATJLFRG-SECBINFHSA-N 0 0 216.240 1.382 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1cccnc1 ZINC000120586431 589440396 /nfs/dbraw/zinc/44/03/96/589440396.db2.gz XMHRUPPHDFLALD-XNPJLODASA-N 0 0 201.229 1.123 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccc(O)c1O ZINC000126133385 590236157 /nfs/dbraw/zinc/23/61/57/590236157.db2.gz LBRLXTZCPHRJLH-WPRPVWTQSA-N 0 0 246.266 1.520 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000131638485 591630858 /nfs/dbraw/zinc/63/08/58/591630858.db2.gz DDJLMIFZQRMXBU-YUMQZZPRSA-N 0 0 203.669 1.423 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@H](C)C#N ZINC000300642974 592517206 /nfs/dbraw/zinc/51/72/06/592517206.db2.gz RZXUBRKIXIUMOZ-UTLUCORTSA-N 0 0 210.277 1.172 10 30 BDEERN Cn1c(Cl)cnc1CN[C@@H]1CCC[C@H]1C#N ZINC000301021373 592527276 /nfs/dbraw/zinc/52/72/76/592527276.db2.gz NOOXBLCUHWLGJR-DTWKUNHWSA-N 0 0 238.722 1.855 10 30 BDEERN CCc1cc(C(=O)N[C@H](C)C#N)cc(Cl)n1 ZINC000234155387 635549850 /nfs/dbraw/zinc/54/98/50/635549850.db2.gz VBMPLZUDAHCYIZ-SSDOTTSWSA-N 0 0 237.690 1.939 10 30 BDEERN C=C(Br)COC(=O)[C@H]1OCC[C@H]1C ZINC000308303354 631272532 /nfs/dbraw/zinc/27/25/32/631272532.db2.gz NCOFQOUHTVDHEG-SVRRBLITSA-N 0 0 249.104 1.863 10 30 BDEERN CCc1nc(C#N)cc(N[C@H](C)[C@@H](C)O)n1 ZINC000308372985 631311412 /nfs/dbraw/zinc/31/14/12/631311412.db2.gz LWRJHIMFFLQTNO-HTQZYQBOSA-N 0 0 220.276 1.092 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1nc(Cl)c(C#N)s1 ZINC000307401650 632570375 /nfs/dbraw/zinc/57/03/75/632570375.db2.gz BRYATFUMCWNUEJ-CRCLSJGQSA-N 0 0 231.708 1.849 10 30 BDEERN C#CCOCCN[C@H](C)c1csc(C)n1 ZINC000309126151 632641116 /nfs/dbraw/zinc/64/11/16/632641116.db2.gz POYRPJCLUAOPSZ-SECBINFHSA-N 0 0 224.329 1.752 10 30 BDEERN C#C[C@@H](CC)Nc1cc(C(=O)OC)ccn1 ZINC000229996075 633005133 /nfs/dbraw/zinc/00/51/33/633005133.db2.gz XFKFLTFFYZYLGS-JTQLQIEISA-N 0 0 218.256 1.692 10 30 BDEERN CCOC(CN[C@H]1CCC[C@@H]1C#N)OCC ZINC000309942742 633967543 /nfs/dbraw/zinc/96/75/43/633967543.db2.gz CDCLPGPACPEQBV-MNOVXSKESA-N 0 0 226.320 1.667 10 30 BDEERN CCO[C@@H]1C[C@H](N[C@@H]2CCC[C@H]2C#N)[C@H]1OC ZINC000252772258 636773980 /nfs/dbraw/zinc/77/39/80/636773980.db2.gz IUPWWLIRPWGVJQ-OBPIAQAESA-N 0 0 238.331 1.461 10 30 BDEERN C=C(C)CCOC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000174797535 639238468 /nfs/dbraw/zinc/23/84/68/639238468.db2.gz MKKWEKSCALOWLG-DTWKUNHWSA-N 0 0 212.245 1.305 10 30 BDEERN C=C(C)CCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000174797545 639239037 /nfs/dbraw/zinc/23/90/37/639239037.db2.gz MKKWEKSCALOWLG-IUCAKERBSA-N 0 0 212.245 1.305 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccnc(Cl)c1 ZINC000151116419 640302823 /nfs/dbraw/zinc/30/28/23/640302823.db2.gz PVPJOXFGWKRHOV-UFUPEUMYSA-N 0 0 235.674 1.776 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)OCC(F)(F)F ZINC000087305156 640869717 /nfs/dbraw/zinc/86/97/17/640869717.db2.gz QHZKBEKIXMBWRZ-RNFRBKRXSA-N 0 0 236.193 1.967 10 30 BDEERN COC1CC(Nc2cccc(C#N)n2)C1 ZINC000230597948 641072144 /nfs/dbraw/zinc/07/21/44/641072144.db2.gz UTLXOMMLDWSKAC-UHFFFAOYSA-N 0 0 203.245 1.543 10 30 BDEERN COC(=O)[C@H]1C[C@H]1C(=O)OCC1(CC#N)CC1 ZINC000174738099 641551314 /nfs/dbraw/zinc/55/13/14/641551314.db2.gz OHKVMBCLRXPENN-DTWKUNHWSA-N 0 0 237.255 1.033 10 30 BDEERN C=CCOCCCC(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000175217920 642663630 /nfs/dbraw/zinc/66/36/30/642663630.db2.gz VLTLNMVUVZUPJU-VXGBXAGGSA-N 0 0 242.315 1.937 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000180398442 642793516 /nfs/dbraw/zinc/79/35/16/642793516.db2.gz DLGVTDRYXDOSMH-QWHCGFSZSA-N 0 0 237.343 1.847 10 30 BDEERN C[C@H](C#N)CNC(=O)N[C@@H]1COc2ccccc21 ZINC000182619856 643043062 /nfs/dbraw/zinc/04/30/62/643043062.db2.gz XHYCFSZFGKLVNA-MWLCHTKSSA-N 0 0 245.282 1.579 10 30 BDEERN COC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)C(C)=O ZINC000071781726 643179818 /nfs/dbraw/zinc/17/98/18/643179818.db2.gz WARDNZKOILNKQP-VMPITWQZSA-N 0 0 239.183 1.333 10 30 BDEERN N#C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CC1 ZINC000251091542 643440403 /nfs/dbraw/zinc/44/04/03/643440403.db2.gz IKJBLNDIFRGCRT-VLEAKVRGSA-N 0 0 204.273 1.451 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc(Cl)c(C#N)n1 ZINC000336752879 643458630 /nfs/dbraw/zinc/45/86/30/643458630.db2.gz GQRPEWPKIDYERK-BQBZGAKWSA-N 0 0 225.679 1.210 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1CCO[C@@H]1CC ZINC000234090543 643470686 /nfs/dbraw/zinc/47/06/86/643470686.db2.gz DDWPOSYAGUKXAH-NWDGAFQWSA-N 0 0 241.331 1.510 10 30 BDEERN CO[C@@H]1CCC[C@@H](Nc2nccnc2C#N)C1 ZINC000301787884 643756254 /nfs/dbraw/zinc/75/62/54/643756254.db2.gz QCJVRTCFENQXPS-NXEZZACHSA-N 0 0 232.287 1.718 10 30 BDEERN CC(=O)c1c(C)nc2nonc2c1N=CN(C)C ZINC000252643548 644871780 /nfs/dbraw/zinc/87/17/80/644871780.db2.gz ZVSBNBGNUVHGCZ-UHFFFAOYSA-N 0 0 247.258 1.350 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CCO[C@@H]1CC)C(C)C ZINC000300950831 645899100 /nfs/dbraw/zinc/89/91/00/645899100.db2.gz PQSPQVSCWIGHSR-SDDRHHMPSA-N 0 0 223.316 1.576 10 30 BDEERN Cn1ncc(CN[C@@H]2CCC[C@H]2C#N)c1Cl ZINC000712449487 712430805 /nfs/dbraw/zinc/43/08/05/712430805.db2.gz GDMDKQCMBPYNJU-WCBMZHEXSA-N 0 0 238.722 1.855 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C[C@@H](C)C1 ZINC000723797085 710731695 /nfs/dbraw/zinc/73/16/95/710731695.db2.gz HBTRZAJMRUMQRA-MXWKQRLJSA-N 0 0 211.305 1.994 10 30 BDEERN C[C@H]1COC[C@H](C)N1Cc1cncc(C#N)c1 ZINC000721571763 711647144 /nfs/dbraw/zinc/64/71/44/711647144.db2.gz HYFIWNUJBWJYBW-QWRGUYRKSA-N 0 0 231.299 1.562 10 30 BDEERN N#Cc1cc(F)c(N[C@@H]2CNOC2)c(F)c1 ZINC000722487570 711759598 /nfs/dbraw/zinc/75/95/98/711759598.db2.gz QTGMQAPHGLCSEJ-SSDOTTSWSA-N 0 0 225.198 1.152 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000357522239 711949526 /nfs/dbraw/zinc/94/95/26/711949526.db2.gz AHNNPIZTJDQMBI-JGVFFNPUSA-N 0 0 235.243 1.648 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)/C=C/c1cccnc1 ZINC000706369742 712144467 /nfs/dbraw/zinc/14/44/67/712144467.db2.gz ACCUAXSTPLVLRB-XKZLPGLHSA-N 0 0 241.294 1.903 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CCCC1)c1cn(C)nn1 ZINC000720520986 712848876 /nfs/dbraw/zinc/84/88/76/712848876.db2.gz GETYEGQAMMONRR-VIFPVBQESA-N 0 0 247.302 1.076 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720524116 712849197 /nfs/dbraw/zinc/84/91/97/712849197.db2.gz OEXXWWHETDMMMB-VIFPVBQESA-N 0 0 249.318 1.322 10 30 BDEERN C[C@H](Nc1cccc(C#N)n1)c1cn(C)nn1 ZINC000720592655 712855873 /nfs/dbraw/zinc/85/58/73/712855873.db2.gz YXMRBEINEHQTBW-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN C=C(CC)C[NH2+][C@](C)(COC)C(=O)[O-] ZINC000328559418 971501718 /nfs/dbraw/zinc/50/17/18/971501718.db2.gz DPBZBWSZEMCGLN-SNVBAGLBSA-N 0 0 201.266 1.032 10 30 BDEERN C=C[C@H]([NH2+][C@@H]1CCC(F)(F)C1)C(=O)[O-] ZINC000379640045 971651747 /nfs/dbraw/zinc/65/17/47/971651747.db2.gz UIUMJCQUKDWSOL-RQJHMYQMSA-N 0 0 205.204 1.403 10 30 BDEERN C=C(C)CC[NH2+]Cc1c(C(=O)[O-])cnn1C ZINC000386823169 951304390 /nfs/dbraw/zinc/30/43/90/951304390.db2.gz UMJFYOGDZRDEIY-UHFFFAOYSA-N 0 0 223.276 1.174 10 30 BDEERN C=C(C)C[N@@H+](C)Cc1oncc1C(=O)[O-] ZINC000382535724 971819651 /nfs/dbraw/zinc/81/96/51/971819651.db2.gz NXQJOHRLYWLDGN-UHFFFAOYSA-N 0 0 210.233 1.381 10 30 BDEERN C#CCN(C)[C@H](C)c1ccc(C(=O)[O-])o1 ZINC000383897318 971901109 /nfs/dbraw/zinc/90/11/09/971901109.db2.gz ZWXUKRTXCLVPTM-MRVPVSSYSA-N 0 0 207.229 1.604 10 30 BDEERN CC[C@]1(C(=O)[O-])CCC[N@H+](CC#CCOC)C1 ZINC000694779353 954790418 /nfs/dbraw/zinc/79/04/18/954790418.db2.gz RBIJNGCBCOWJBB-ZDUSSCGKSA-N 0 0 239.315 1.213 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000709954620 955013447 /nfs/dbraw/zinc/01/34/47/955013447.db2.gz LYBCURATLNXLSI-VHSXEESVSA-N 0 0 210.277 1.475 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCO[C@@H](C)C1)C(=O)[O-] ZINC000387012705 972096529 /nfs/dbraw/zinc/09/65/29/972096529.db2.gz JMJSQOBXWYFTDO-GUBZILKMSA-N 0 0 213.277 1.030 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C(F)(F)F)C1 ZINC000389370803 972221722 /nfs/dbraw/zinc/22/17/22/972221722.db2.gz LCZPQTRYZXDQCM-NKWVEPMBSA-N 0 0 223.194 1.510 10 30 BDEERN C=CCO[C@@H]1CC[N@@H+](CCCC(=O)[O-])C1 ZINC000389867810 972253247 /nfs/dbraw/zinc/25/32/47/972253247.db2.gz HQPHIPUAXDKZTG-SNVBAGLBSA-N 0 0 213.277 1.128 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000695712306 968958938 /nfs/dbraw/zinc/95/89/38/968958938.db2.gz WLKCTAZQEHUCKJ-VWYCJHECSA-N 0 0 224.304 1.721 10 30 BDEERN C#CC[N@H+](C)CCOc1cccc(C(=O)[O-])c1 ZINC000394868609 972763910 /nfs/dbraw/zinc/76/39/10/972763910.db2.gz ACBOTVIDEXMCLP-UHFFFAOYSA-N 0 0 233.267 1.329 10 30 BDEERN C=C[C@@H]([NH2+]Cc1cnc(C)cc1C)C(=O)[O-] ZINC000397503820 973005180 /nfs/dbraw/zinc/00/51/80/973005180.db2.gz CFYDPQXQHYGUFG-LLVKDONJSA-N 0 0 220.272 1.427 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCC[C@@H](C)O1)C(=O)[O-] ZINC000688587701 976186902 /nfs/dbraw/zinc/18/69/02/976186902.db2.gz XOYXEISLNFRVQZ-UTLUCORTSA-N 0 0 213.277 1.173 10 30 BDEERN C#C[C@H](C)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689163179 976236108 /nfs/dbraw/zinc/23/61/08/976236108.db2.gz BRGKSFVGJFDCHY-ZETCQYMHSA-N 0 0 209.270 1.558 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1CCN1C(C)(C)C)C(=O)[O-] ZINC000689983844 976271565 /nfs/dbraw/zinc/27/15/65/976271565.db2.gz YLNIFCMMJMNXOT-VHSXEESVSA-N 0 0 226.320 1.088 10 30 BDEERN C[C@H]1CC[N@H+](CC2(C#N)CC2)[C@@H](C(=O)[O-])C1 ZINC000691551665 976366875 /nfs/dbraw/zinc/36/68/75/976366875.db2.gz BEOUFCSOOXHFAA-VHSXEESVSA-N 0 0 222.288 1.475 10 30 BDEERN C=CC[C@@H]1CCCC[C@H]1[NH2+]C[C@@](C)(O)C(=O)[O-] ZINC000692239668 976408121 /nfs/dbraw/zinc/40/81/21/976408121.db2.gz MJQGFKQVULCDET-NQBHXWOUSA-N 0 0 241.331 1.547 10 30 BDEERN C#C[C@H]1CCC[N@@H+](C/C=C(\C)C(=O)[O-])C1 ZINC000692316280 976417820 /nfs/dbraw/zinc/41/78/20/976417820.db2.gz GDFMHSGUUUAKQA-RUYJGKKWSA-N 0 0 207.273 1.363 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](CCC(C)(C)C(=O)[O-])C1 ZINC000692345356 976427241 /nfs/dbraw/zinc/42/72/41/976427241.db2.gz VECIIELVQAHZDR-LLVKDONJSA-N 0 0 223.316 1.833 10 30 BDEERN C#CCCC[N@H+]1CCCC[C@]1(COC)C(=O)[O-] ZINC000692409245 976449843 /nfs/dbraw/zinc/44/98/43/976449843.db2.gz LDZJWJFLSIGIAW-ZDUSSCGKSA-N 0 0 239.315 1.356 10 30 BDEERN CC#CC[N@@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701459431 977014533 /nfs/dbraw/zinc/01/45/33/977014533.db2.gz VPDIRPBADNCZOA-JQWIXIFHSA-N 0 0 207.273 1.196 10 30 BDEERN C=C[C@H]([NH2+]CC[C@@H]1CC1(F)F)C(=O)[O-] ZINC000701947009 977055801 /nfs/dbraw/zinc/05/58/01/977055801.db2.gz XXQBXPRSNXMJGG-RQJHMYQMSA-N 0 0 205.204 1.261 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C(F)F)C1 ZINC000706318510 977312813 /nfs/dbraw/zinc/31/28/13/977312813.db2.gz OYYZFPYYBMDBDI-RQJHMYQMSA-N 0 0 205.204 1.213 10 30 BDEERN C#CCCC[N@@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC000715784392 977785625 /nfs/dbraw/zinc/78/56/25/977785625.db2.gz CISZVQYUWKFKFP-TZMCWYRMSA-N 0 0 235.327 1.977 10 30 BDEERN N#CCC[N@@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC000715860299 977793898 /nfs/dbraw/zinc/79/38/98/977793898.db2.gz DHCSNSSQCKTCEL-ZYHUDNBSSA-N 0 0 222.288 1.477 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ncccn1 ZINC000685953432 538897807 /nfs/dbraw/zinc/89/78/07/538897807.db2.gz MLCWVKNGGMMEDP-UHFFFAOYSA-N 0 0 204.229 1.170 10 30 BDEERN C=CCCCN(CC)CC(F)(F)CN ZINC000685955804 538901943 /nfs/dbraw/zinc/90/19/43/538901943.db2.gz BMJQCOMWACFCHH-UHFFFAOYSA-N 0 0 206.280 1.869 10 30 BDEERN C=CCN(CC(F)(F)CNC)C(C)C ZINC000685956753 538903625 /nfs/dbraw/zinc/90/36/25/538903625.db2.gz FLKCLQHNCLXUIA-UHFFFAOYSA-N 0 0 206.280 1.738 10 30 BDEERN C#CC(=O)[C@@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685962033 538909272 /nfs/dbraw/zinc/90/92/72/538909272.db2.gz RWEBERNDMLDTHY-RKDXNWHRSA-N 0 0 223.272 1.350 10 30 BDEERN Cc1cc(C)n(Cc2ccccc2C#CCO)n1 ZINC000049619106 177931317 /nfs/dbraw/zinc/93/13/17/177931317.db2.gz NJVISXDZLJOYHH-UHFFFAOYSA-N 0 0 240.306 1.892 10 30 BDEERN CC(C)[C@](C)(O)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408303651 136213058 /nfs/dbraw/zinc/21/30/58/136213058.db2.gz RNDSKESKBRWUEK-UMNHJUIQSA-N 0 0 224.304 1.202 10 30 BDEERN Cc1nccc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000379925668 398176874 /nfs/dbraw/zinc/17/68/74/398176874.db2.gz LEQIDLQHVRMOHL-UWVGGRQHSA-N 0 0 202.261 1.889 10 30 BDEERN Cc1cc(F)cc2c1ncc(C#N)c2OCCO ZINC000072237067 178079921 /nfs/dbraw/zinc/07/99/21/178079921.db2.gz MGOZFZLLEVJJBX-UHFFFAOYSA-N 0 0 246.241 1.925 10 30 BDEERN Cc1cc(N)ccc1SCC(=O)NCC#N ZINC000037193935 178106632 /nfs/dbraw/zinc/10/66/32/178106632.db2.gz SNATYKZLDFTKFP-UHFFFAOYSA-N 0 0 235.312 1.309 10 30 BDEERN Cc1nn(C)cc1[C@@H]1CC[C@](C)(C=O)O1 ZINC000306737072 398185475 /nfs/dbraw/zinc/18/54/75/398185475.db2.gz YMNDLXVBEPXXQD-WDEREUQCSA-N 0 0 208.261 1.538 10 30 BDEERN C=CCn1cc(CCC(=O)n2ccnc2)cn1 ZINC000073712180 187329646 /nfs/dbraw/zinc/32/96/46/187329646.db2.gz SVRDYDMHKKJFAN-UHFFFAOYSA-N 0 0 230.271 1.539 10 30 BDEERN Cc1cc(NC[C@H]2CCC[C@H]2O)cc(C#N)n1 ZINC000308283285 178169589 /nfs/dbraw/zinc/16/95/89/178169589.db2.gz ZYTFGUHUHSQXEN-ZWNOBZJWSA-N 0 0 231.299 1.835 10 30 BDEERN COC(=O)C#C[C@@H]1Cc2ccccc2O1 ZINC000070834994 361777894 /nfs/dbraw/zinc/77/78/94/361777894.db2.gz OIOCBYYCGUVSNV-SNVBAGLBSA-N 0 0 202.209 1.167 10 30 BDEERN COC(=O)C#CCc1ccccc1OC ZINC000070835190 361777997 /nfs/dbraw/zinc/77/79/97/361777997.db2.gz JMRFUXXCWPBYJC-UHFFFAOYSA-N 0 0 204.225 1.414 10 30 BDEERN C=CCSCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000190483646 398230639 /nfs/dbraw/zinc/23/06/39/398230639.db2.gz YQNZIPGVGXVJNH-WDEREUQCSA-N 0 0 243.372 1.837 10 30 BDEERN Cc1cc2nc(CCO)n(CC#N)c2cc1C ZINC000040310709 178302248 /nfs/dbraw/zinc/30/22/48/178302248.db2.gz MWOOPEIGGSEZNY-UHFFFAOYSA-N 0 0 229.283 1.712 10 30 BDEERN Cc1ccc(C(=O)N(CCC#N)C2CC2)cn1 ZINC000042359090 178382984 /nfs/dbraw/zinc/38/29/84/178382984.db2.gz YICITMKEINSBOE-UHFFFAOYSA-N 0 0 229.283 1.908 10 30 BDEERN Cc1ccc(C(=O)N2CCC(=NO)CC2)c(O)c1 ZINC000019424857 178384493 /nfs/dbraw/zinc/38/44/93/178384493.db2.gz IJRVKBZSMXRGQG-UHFFFAOYSA-N 0 0 248.282 1.767 10 30 BDEERN CCC(CC)NC(=O)CN(C)[C@H](C)C#N ZINC000045144319 168377790 /nfs/dbraw/zinc/37/77/90/168377790.db2.gz NSNXPDYJLRISKB-SECBINFHSA-N 0 0 211.309 1.135 10 30 BDEERN C#CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000405533679 538960441 /nfs/dbraw/zinc/96/04/41/538960441.db2.gz FSMOZCUWUQKHPX-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN C#CC(=O)[C@]1(C)CCN(C(=O)OC(C)(C)C)C1 ZINC000405532006 538960535 /nfs/dbraw/zinc/96/05/35/538960535.db2.gz VEQFDPGJCTXRMO-CYBMUJFWSA-N 0 0 237.299 1.836 10 30 BDEERN CC(C)(C)OC(=O)NCCC(=O)C1=CCCO1 ZINC000405701972 538960719 /nfs/dbraw/zinc/96/07/19/538960719.db2.gz IKVQFZHBDJDGMG-UHFFFAOYSA-N 0 0 241.287 1.775 10 30 BDEERN CCC(C#N)(CC)C(=O)NC1CC(CO)C1 ZINC000600114315 342672109 /nfs/dbraw/zinc/67/21/09/342672109.db2.gz ISZUBEDSHOAZEJ-UHFFFAOYSA-N 0 0 224.304 1.203 10 30 BDEERN Cc1c[nH]c(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000600143397 342689850 /nfs/dbraw/zinc/68/98/50/342689850.db2.gz BMMQEVHDWCPJDA-NXEZZACHSA-N 0 0 204.277 1.500 10 30 BDEERN C#Cc1cccc(NC(=O)C(=O)OCC)c1 ZINC000037713971 538963566 /nfs/dbraw/zinc/96/35/66/538963566.db2.gz DTUATTALQFZXND-UHFFFAOYSA-N 0 0 217.224 1.170 10 30 BDEERN N#Cc1cc(O[C@@H]2CCOC2)ccc1N ZINC000126845571 342752371 /nfs/dbraw/zinc/75/23/71/342752371.db2.gz YCKIJBDFGSWUQP-SNVBAGLBSA-N 0 0 204.229 1.308 10 30 BDEERN C#C/C=C/C(=O)NOCc1ccc(OC)cc1 ZINC000146039992 342765118 /nfs/dbraw/zinc/76/51/18/342765118.db2.gz BDLFJSPGFMJKQL-SNAWJCMRSA-N 0 0 231.251 1.432 10 30 BDEERN COc1ccc2ncc(F)c([C@H]3CO3)c2n1 ZINC000146884502 342773098 /nfs/dbraw/zinc/77/30/98/342773098.db2.gz QMJFZPVEZZYXHU-MRVPVSSYSA-N 0 0 220.203 1.849 10 30 BDEERN CN(Cc1cc(C#N)n[nH]1)C(=O)OC(C)(C)C ZINC000147880140 342782959 /nfs/dbraw/zinc/78/29/59/342782959.db2.gz CGJJMTWTDAFWQM-UHFFFAOYSA-N 0 0 236.275 1.648 10 30 BDEERN C#CCNc1ccc(Br)cn1 ZINC000042388554 361987896 /nfs/dbraw/zinc/98/78/96/361987896.db2.gz QKBWMLNBODSPCJ-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]12CCO[C@@H]2C ZINC000211703770 539026757 /nfs/dbraw/zinc/02/67/57/539026757.db2.gz ZAPQVQWDZZYVQN-YUSALJHKSA-N 0 0 228.288 1.666 10 30 BDEERN C[C@H]1CN(C(=O)CCS)C[C@H](C)S1 ZINC000235566680 344006720 /nfs/dbraw/zinc/00/67/20/344006720.db2.gz OCDCXUGUCPYWNV-YUMQZZPRSA-N 0 0 219.375 1.659 10 30 BDEERN C=C(C)[C@@H](CO)N[C@H](C)c1ncc(C)o1 ZINC000389879514 539017777 /nfs/dbraw/zinc/01/77/77/539017777.db2.gz NJUPCISQTXBHKX-NXEZZACHSA-N 0 0 210.277 1.571 10 30 BDEERN N#Cc1cnc(SC/C=C\Cl)nc1N ZINC000308557021 342854000 /nfs/dbraw/zinc/85/40/00/342854000.db2.gz ZXJWVIXOBVMGMH-UPHRSURJSA-N 0 0 226.692 1.775 10 30 BDEERN COc1ccc(COS(C)(=O)=O)cc1OC ZINC000150308263 398322391 /nfs/dbraw/zinc/32/23/91/398322391.db2.gz ZQBIRIPBDLSSFL-UHFFFAOYSA-N 0 0 246.284 1.180 10 30 BDEERN CC[C@@H]1C[C@@H]1Nc1snc(N)c1C#N ZINC000233923047 342903067 /nfs/dbraw/zinc/90/30/67/342903067.db2.gz IXEUIEJCLSEZAB-VDTYLAMSSA-N 0 0 208.290 1.807 10 30 BDEERN N#CCc1ccnc(OC(F)(F)F)c1C#N ZINC000309182562 342903935 /nfs/dbraw/zinc/90/39/35/342903935.db2.gz FNQVDTYUDRVRDS-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccc(C)cc1 ZINC000019836270 187206102 /nfs/dbraw/zinc/20/61/02/187206102.db2.gz HCEAAUGYFOIOEH-LLVKDONJSA-N 0 0 206.241 1.758 10 30 BDEERN C#Cc1cccc(NCCN2CCNC2=O)c1 ZINC000020034587 187206537 /nfs/dbraw/zinc/20/65/37/187206537.db2.gz IHOOWFRMKRNYKG-UHFFFAOYSA-N 0 0 229.283 1.105 10 30 BDEERN N#C[C@@H](c1ccccc1)N1CCC(=O)CC1 ZINC000020178450 342974432 /nfs/dbraw/zinc/97/44/32/342974432.db2.gz YMMYYSSKVHBKGL-ZDUSSCGKSA-N 0 0 214.268 1.916 10 30 BDEERN N#Cc1c(F)ccc([C@@H]2CCC[NH2+]2)c1[O-] ZINC000072201911 343068512 /nfs/dbraw/zinc/06/85/12/343068512.db2.gz WWXWBJAULXYOCK-JTQLQIEISA-N 0 0 206.220 1.827 10 30 BDEERN Cc1sc(C(=O)O[C@@H](C)C#N)cc1N ZINC000043519158 343117294 /nfs/dbraw/zinc/11/72/94/343117294.db2.gz ODSVPDQXNDJNQE-YFKPBYRVSA-N 0 0 210.258 1.708 10 30 BDEERN C[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000043522910 343124877 /nfs/dbraw/zinc/12/48/77/343124877.db2.gz ZJBXCANGFSJSTM-SSDOTTSWSA-N 0 0 213.233 1.511 10 30 BDEERN CCOC(CO[C@@H](C)CC#CCO)OCC ZINC000144802264 343138793 /nfs/dbraw/zinc/13/87/93/343138793.db2.gz QGKDGFBLKUFXHC-NSHDSACASA-N 0 0 230.304 1.176 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)NCc1cc(C#N)ccc1F ZINC000176343553 365721066 /nfs/dbraw/zinc/72/10/66/365721066.db2.gz QMOQQUDHEPGCAF-PELKAZGASA-N 0 0 247.273 1.905 10 30 BDEERN CC(C)(C)OC(=O)[C@@H](N)c1ccc(C#N)cc1 ZINC000144900685 343142374 /nfs/dbraw/zinc/14/23/74/343142374.db2.gz XSLAKEOHKRLJEE-NSHDSACASA-N 0 0 232.283 1.900 10 30 BDEERN CC[C@H](C#N)S(=O)(=O)c1ccccc1F ZINC000043557813 343143924 /nfs/dbraw/zinc/14/39/24/343143924.db2.gz TYWOMTAMSCDZNV-MRVPVSSYSA-N 0 0 227.260 1.902 10 30 BDEERN Cc1ccnc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000309186392 136274888 /nfs/dbraw/zinc/27/48/88/136274888.db2.gz OVGDQZGGGYJMGD-VHSXEESVSA-N 0 0 202.261 1.889 10 30 BDEERN C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@](N)(C#N)C1 ZINC000401758743 343218948 /nfs/dbraw/zinc/21/89/48/343218948.db2.gz ARZDGGODONZJQD-SKDRFNHKSA-N 0 0 239.319 1.484 10 30 BDEERN N#C[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000011894426 187250455 /nfs/dbraw/zinc/25/04/55/187250455.db2.gz SZHZWSVBJVYQHW-VIFPVBQESA-N 0 0 244.250 1.334 10 30 BDEERN C=C(C)[C@H]1CN2C(=O)OC[C@@H]2[C@H]1CC(=O)OC ZINC000200424309 343290582 /nfs/dbraw/zinc/29/05/82/343290582.db2.gz HNVATOVJDINOMT-IVZWLZJFSA-N 0 0 239.271 1.192 10 30 BDEERN N#C[C@@H](NCC(F)(F)F)[C@H]1CCOC1 ZINC000037970971 187253976 /nfs/dbraw/zinc/25/39/76/187253976.db2.gz MVBWYACYOJBKTL-NKWVEPMBSA-N 0 0 208.183 1.067 10 30 BDEERN C#CCNC(=O)[C@H](C)Oc1ccc(NC)cc1 ZINC000038057222 166184385 /nfs/dbraw/zinc/18/43/85/166184385.db2.gz SGIOTZFJGORGIB-JTQLQIEISA-N 0 0 232.283 1.245 10 30 BDEERN N#Cc1cccc(N[C@H]2CCS(=O)(=O)C2)c1 ZINC000022210484 187254725 /nfs/dbraw/zinc/25/47/25/187254725.db2.gz NJFWTRXNVHFWHN-NSHDSACASA-N 0 0 236.296 1.157 10 30 BDEERN N#Cc1ccc(-c2nnc3ccncc3n2)cc1 ZINC000026496831 187255209 /nfs/dbraw/zinc/25/52/09/187255209.db2.gz KVYRBRIPUAHYGR-UHFFFAOYSA-N 0 0 233.234 1.958 10 30 BDEERN C=C(C)C(=O)O[C@@H](CO)COc1ccccc1 ZINC000201134529 343360119 /nfs/dbraw/zinc/36/01/19/343360119.db2.gz DMLSPVIUHNJSME-LBPRGKRZSA-N 0 0 236.267 1.546 10 30 BDEERN N#CCCNC(=O)c1ccc2c(c1)CCN2 ZINC000036984740 187259621 /nfs/dbraw/zinc/25/96/21/187259621.db2.gz UZGPPSOTADMNGI-UHFFFAOYSA-N 0 0 215.256 1.298 10 30 BDEERN C/C(=N\O)c1cc(C)ccc1OC[C@H](C)O ZINC000037688064 187259719 /nfs/dbraw/zinc/25/97/19/187259719.db2.gz KWDHHIAPFWVJEW-CVZWZAMJSA-N 0 0 223.272 1.953 10 30 BDEERN CC(=O)Nc1ccc(-c2nc(CC#N)no2)cc1 ZINC000073641423 187261075 /nfs/dbraw/zinc/26/10/75/187261075.db2.gz BKIICMQRLFPXOO-UHFFFAOYSA-N 0 0 242.238 1.761 10 30 BDEERN C[C@H](CC1CC1)NC(=O)C[C@@H]1NC(=O)NC1=O ZINC000329006708 136364442 /nfs/dbraw/zinc/36/44/42/136364442.db2.gz XXDXUMGIEZQCNE-SVRRBLITSA-N 0 0 239.275 1.774 10 30 BDEERN N#CCc1ccc(C#N)c(OC(F)(F)F)n1 ZINC000309472728 343547334 /nfs/dbraw/zinc/54/73/34/343547334.db2.gz UQWPGAQGBXPSIR-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CN1c2ccc(C#N)cc2NC(=O)C(C)(C)C1=O ZINC000205163947 343618676 /nfs/dbraw/zinc/61/86/76/343618676.db2.gz YUZLLKLTRAIHIY-UHFFFAOYSA-N 0 0 243.266 1.499 10 30 BDEERN C#CCN[C@@H](CCc1ccccc1)C(=O)OC ZINC000061625659 166191406 /nfs/dbraw/zinc/19/14/06/166191406.db2.gz NJOAJEWGMLHKFR-ZDUSSCGKSA-N 0 0 231.295 1.384 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@]2(Cl)C(=O)OC ZINC000300024829 537801614 /nfs/dbraw/zinc/80/16/14/537801614.db2.gz GWJTZPFPGQNBMI-DVVUODLYSA-N 0 0 248.706 1.843 10 30 BDEERN N#Cc1cccc(C(=O)N[C@H]2CCC[C@H](O)C2)c1 ZINC000077102978 343666763 /nfs/dbraw/zinc/66/67/63/343666763.db2.gz HMNQJZOWCOLQDN-STQMWFEESA-N 0 0 244.294 1.592 10 30 BDEERN COCCN(CCC#N)C[C@H]1CCC[C@@H](O)C1 ZINC000380110552 343679953 /nfs/dbraw/zinc/67/99/53/343679953.db2.gz ZJYWEXKYKDQJNZ-QWHCGFSZSA-N 0 0 240.347 1.400 10 30 BDEERN CCOc1cc(C#N)ccc1O[C@H](C)C(=O)OC ZINC000048176458 187269550 /nfs/dbraw/zinc/26/95/50/187269550.db2.gz NMKSBCYNXLMBGV-SECBINFHSA-N 0 0 249.266 1.897 10 30 BDEERN COC(=O)[C@]1([N+](=O)[O-])C[C@H]1c1ccccc1 ZINC000022204304 343720185 /nfs/dbraw/zinc/72/01/85/343720185.db2.gz NEMQWMCFIXLUBW-ONGXEEELSA-N 0 0 221.212 1.362 10 30 BDEERN Cc1ccnc(N2CCC[C@H](C=O)C2)n1 ZINC000061860046 343730035 /nfs/dbraw/zinc/73/00/35/343730035.db2.gz LWXSJZRLYOHIJC-JTQLQIEISA-N 0 0 205.261 1.200 10 30 BDEERN N#CCc1cnc(C#N)cc1OC(F)(F)F ZINC000309552957 343745268 /nfs/dbraw/zinc/74/52/68/343745268.db2.gz LBBXOSZXKRWCLB-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN Cc1nc(N)sc1C(=O)N(C)C[C@@H](C)C#N ZINC000055174149 187272398 /nfs/dbraw/zinc/27/23/98/187272398.db2.gz TVOYIJIMKGIFQQ-LURJTMIESA-N 0 0 238.316 1.265 10 30 BDEERN CCOC[C@@H]1CN(C(=O)CC#N)CC12CCC2 ZINC000409430430 343808155 /nfs/dbraw/zinc/80/81/55/343808155.db2.gz IOGGXPPOIYNRBX-NSHDSACASA-N 0 0 236.315 1.565 10 30 BDEERN N#CCn1ccn2nc(C3CCC3)cc12 ZINC000409437580 343840703 /nfs/dbraw/zinc/84/07/03/343840703.db2.gz HGSCNSUPPAQTIS-UHFFFAOYSA-N 0 0 200.245 1.927 10 30 BDEERN N#CCC(=O)N1C[C@H]2[C@@H](C1)CCCC2(F)F ZINC000409438448 343844212 /nfs/dbraw/zinc/84/42/12/343844212.db2.gz MXKJFEYYIPEHMM-BDAKNGLRSA-N 0 0 228.242 1.794 10 30 BDEERN C#CCn1cc(CC(=O)OC)c(C(F)(F)F)n1 ZINC000409437875 343849357 /nfs/dbraw/zinc/84/93/57/343849357.db2.gz JMTWCXANLBNOMH-UHFFFAOYSA-N 0 0 246.188 1.251 10 30 BDEERN C#CCn1ccn2ncc(CN=[N+]=[N-])c12 ZINC000409440419 343851836 /nfs/dbraw/zinc/85/18/36/343851836.db2.gz WNCGXUUOKLIAKS-UHFFFAOYSA-N 0 0 200.205 1.579 10 30 BDEERN C=CCn1c(CCNC(C)=O)nc2ccccc21 ZINC000040197513 187353935 /nfs/dbraw/zinc/35/39/35/187353935.db2.gz PMNMHJLJYWGVFM-UHFFFAOYSA-N 0 0 243.310 1.901 10 30 BDEERN N#C[C@H](N)c1cc2cccc3c2n(c1=O)CCC3 ZINC000409443427 343867234 /nfs/dbraw/zinc/86/72/34/343867234.db2.gz MRKMBHQGZFUWEF-LBPRGKRZSA-N 0 0 239.278 1.471 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000603171659 349881657 /nfs/dbraw/zinc/88/16/57/349881657.db2.gz FKJMKHPLUIGEKF-CKYFFXLPSA-N 0 0 224.304 1.298 10 30 BDEERN CC(C)[N@H+](CCO)Cc1ccccc1C#CCO ZINC000042480689 187354885 /nfs/dbraw/zinc/35/48/85/187354885.db2.gz YYIZAPNTUQIIMR-UHFFFAOYSA-N 0 0 247.338 1.233 10 30 BDEERN C[C@@H]1CC[C@@H]1NC(=O)C#CBr ZINC000307127605 343911103 /nfs/dbraw/zinc/91/11/03/343911103.db2.gz WFFITXFPOHLQAW-RQJHMYQMSA-N 0 0 216.078 1.257 10 30 BDEERN C#CC(C)(C)Oc1c(C=O)c(C)nn1C ZINC000135120030 343937211 /nfs/dbraw/zinc/93/72/11/343937211.db2.gz ARTMHBRROXJLJN-UHFFFAOYSA-N 0 0 206.245 1.332 10 30 BDEERN C#CCOc1cc(N)ncc1Br ZINC000307387608 343932897 /nfs/dbraw/zinc/93/28/97/343932897.db2.gz MVRJKPGSNSIXGP-UHFFFAOYSA-N 0 0 227.061 1.438 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)C#CBr)[C@H]1C ZINC000307464755 343934019 /nfs/dbraw/zinc/93/40/19/343934019.db2.gz HIMGOFBGEYEYEC-VGMNWLOBSA-N 0 0 244.132 1.893 10 30 BDEERN C=CCOc1nc(NC)c(F)cc1F ZINC000234557439 344070345 /nfs/dbraw/zinc/07/03/45/344070345.db2.gz UKXOVXHJOPJLTE-UHFFFAOYSA-N 0 0 200.188 1.966 10 30 BDEERN N#Cc1ccc(Cn2nnnc2Cl)cc1 ZINC000091365531 187286777 /nfs/dbraw/zinc/28/67/77/187286777.db2.gz MDWMLAOQJTZACK-UHFFFAOYSA-N 0 0 219.635 1.246 10 30 BDEERN C#CCn1c(C)nc2sc3c(c2c1=O)CCC3 ZINC000049112218 187357642 /nfs/dbraw/zinc/35/76/42/187357642.db2.gz CMMKUYQPYGCJOZ-UHFFFAOYSA-N 0 0 244.319 1.888 10 30 BDEERN Cc1cc(C)n(Cc2cccc(C#CCO)c2)n1 ZINC000049619115 187357678 /nfs/dbraw/zinc/35/76/78/187357678.db2.gz QOZIUMVGMKFGKO-UHFFFAOYSA-N 0 0 240.306 1.892 10 30 BDEERN CC(C)[C@@H](C)CC(=O)NC1(C#N)CCOCC1 ZINC000115464721 347027081 /nfs/dbraw/zinc/02/70/81/347027081.db2.gz RPPFGYVFLDJFFN-NSHDSACASA-N 0 0 238.331 1.858 10 30 BDEERN COc1ccc(Cn2ccnc2)cc1C#CC[NH3+] ZINC000049610072 187357817 /nfs/dbraw/zinc/35/78/17/187357817.db2.gz UQSKMAIOEDGQJX-UHFFFAOYSA-N 0 0 241.294 1.250 10 30 BDEERN CNC(=O)c1ccc(C#N)c(OC2CC2)c1 ZINC000095724396 187288300 /nfs/dbraw/zinc/28/83/00/187288300.db2.gz XIEOMFDQXXGPBK-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CN(C1CCCC1)C1(C#N)CC[NH+](C)CC1 ZINC000095875836 187288723 /nfs/dbraw/zinc/28/87/23/187288723.db2.gz XKQPNYPZQUWSTA-UHFFFAOYSA-N 0 0 221.348 1.849 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000130492846 344222007 /nfs/dbraw/zinc/22/20/07/344222007.db2.gz AODTXLWBVHVIBQ-KXUCPTDWSA-N 0 0 210.277 1.218 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)NC1CCC1 ZINC000127918702 344202847 /nfs/dbraw/zinc/20/28/47/344202847.db2.gz GVMWCGJBQUKSRZ-WPRPVWTQSA-N 0 0 207.277 1.530 10 30 BDEERN N#CCN[C@H]1CCCC[C@H]1n1cccn1 ZINC000128058874 344203269 /nfs/dbraw/zinc/20/32/69/344203269.db2.gz NCDIBKLIOYSAPH-WDEREUQCSA-N 0 0 204.277 1.480 10 30 BDEERN C#C[C@@H](NN)c1cc(C)cc(Br)c1 ZINC000158069779 344375158 /nfs/dbraw/zinc/37/51/58/344375158.db2.gz RZGMLNLGCVIJAI-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN CC[C@](C)(CCO)Nc1ccnc(C#N)n1 ZINC000380765844 344438351 /nfs/dbraw/zinc/43/83/51/344438351.db2.gz XNAZJJFWONTXLF-LLVKDONJSA-N 0 0 220.276 1.311 10 30 BDEERN COC1CCN(C(=O)N[C@H](C)CC#N)CC1 ZINC000408282940 344444206 /nfs/dbraw/zinc/44/42/06/344444206.db2.gz CXRLNDYLBQPFHE-SECBINFHSA-N 0 0 225.292 1.109 10 30 BDEERN CCc1[nH]nc(C2CCOCC2)c1C#N ZINC000409439110 344463413 /nfs/dbraw/zinc/46/34/13/344463413.db2.gz HAKAROLXBOLEAA-UHFFFAOYSA-N 0 0 205.261 1.738 10 30 BDEERN N#Cc1cc(-c2ccccn2)nn1CCF ZINC000409443889 344467238 /nfs/dbraw/zinc/46/72/38/344467238.db2.gz WCQPWSVABIPZBS-UHFFFAOYSA-N 0 0 216.219 1.786 10 30 BDEERN C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000321108418 344497933 /nfs/dbraw/zinc/49/79/33/344497933.db2.gz NVQBSQPGWAYKID-LMLFDSFASA-N 0 0 209.289 1.086 10 30 BDEERN N#CCNC(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1 ZINC000109122071 344520750 /nfs/dbraw/zinc/52/07/50/344520750.db2.gz WFNUWORKYJWUDG-IUCAKERBSA-N 0 0 236.221 1.708 10 30 BDEERN C#CCS(=O)(=O)Cc1cccc(F)c1 ZINC000075492850 187359152 /nfs/dbraw/zinc/35/91/52/187359152.db2.gz ZXTGENLEKPZLGA-UHFFFAOYSA-N 0 0 212.245 1.374 10 30 BDEERN N#Cc1ccc(/C=C/C(=O)Nc2ncc[nH]2)cc1 ZINC000104114477 187291629 /nfs/dbraw/zinc/29/16/29/187291629.db2.gz YONKUSAMMTWEBJ-AATRIKPKSA-N 0 0 238.250 1.933 10 30 BDEERN C#CCCN(N)c1nc2ccccc2o1 ZINC000029467634 344656000 /nfs/dbraw/zinc/65/60/00/344656000.db2.gz PGGPWCOZRKVYSJ-UHFFFAOYSA-N 0 0 201.229 1.531 10 30 BDEERN CCC[C@@H](C#N)C(=O)N(C)C[C@H]1CCCOC1 ZINC000104202436 187292242 /nfs/dbraw/zinc/29/22/42/187292242.db2.gz IHNHFOPVOBWICS-NEPJUHHUSA-N 0 0 238.331 1.811 10 30 BDEERN Cc1ccc(N(C)C[C@](C)(N)C#N)cc1 ZINC000050007041 178700165 /nfs/dbraw/zinc/70/01/65/178700165.db2.gz JSJOMHMBTYMARS-GFCCVEGCSA-N 0 0 203.289 1.672 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCN(C)[C@@H](CC)C1 ZINC000104135012 187292342 /nfs/dbraw/zinc/29/23/42/187292342.db2.gz XNKCKJMTFOLOJA-QWRGUYRKSA-N 0 0 223.320 1.089 10 30 BDEERN C=C(Br)CNC(=O)Nc1ncco1 ZINC000158409069 344644616 /nfs/dbraw/zinc/64/46/16/344644616.db2.gz HFYUDKJIKJKVTP-UHFFFAOYSA-N 0 0 246.064 1.705 10 30 BDEERN Cc1nocc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000259971221 344702998 /nfs/dbraw/zinc/70/29/98/344702998.db2.gz SWQQHAAKFJPYDX-PSASIEDQSA-N 0 0 219.244 1.405 10 30 BDEERN COC(=O)C1(C#Cc2ccc(OC)cc2)CC1 ZINC000118275759 344792223 /nfs/dbraw/zinc/79/22/23/344792223.db2.gz SHTOWQZVEJFZTP-UHFFFAOYSA-N 0 0 230.263 2.000 10 30 BDEERN C[C@@H]1[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)C1(F)F ZINC000408233428 344802027 /nfs/dbraw/zinc/80/20/27/344802027.db2.gz UPEASFRQNIZWRW-LURQLKTLSA-N 0 0 228.242 1.696 10 30 BDEERN C=C(Cl)Cn1cnc(Cl)cc1=O ZINC000166236153 344810951 /nfs/dbraw/zinc/81/09/51/344810951.db2.gz XQWHQEAJPRULCQ-UHFFFAOYSA-N 0 0 205.044 1.649 10 30 BDEERN Cn1cc(CC#N)c(CN2CCCC2)n1 ZINC000675053205 537863622 /nfs/dbraw/zinc/86/36/22/537863622.db2.gz FLSOSJVVCDOREQ-UHFFFAOYSA-N 0 0 204.277 1.082 10 30 BDEERN CC[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)O1 ZINC000408244019 344884963 /nfs/dbraw/zinc/88/49/63/344884963.db2.gz CEIRXLLSEUITKQ-DDHJBXDOSA-N 0 0 236.315 1.752 10 30 BDEERN Cn1ccc(C[C@]2(C#N)CCCS2)n1 ZINC000166439911 344896572 /nfs/dbraw/zinc/89/65/72/344896572.db2.gz WZSDULLRGNHNSH-JTQLQIEISA-N 0 0 207.302 1.752 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000235374811 344897617 /nfs/dbraw/zinc/89/76/17/344897617.db2.gz PYVSNCITXZNFRW-HLTSFMKQSA-N 0 0 201.335 1.809 10 30 BDEERN C[C@H](NC(=O)[C@H](C)N(C)CC#N)c1ccccc1 ZINC000120772441 344900492 /nfs/dbraw/zinc/90/04/92/344900492.db2.gz MYIRZHXQBFQMIG-RYUDHWBXSA-N 0 0 245.326 1.708 10 30 BDEERN C[C@@H]1CN(C(=O)CCS)C[C@H](C)S1 ZINC000235566589 344944308 /nfs/dbraw/zinc/94/43/08/344944308.db2.gz OCDCXUGUCPYWNV-OCAPTIKFSA-N 0 0 219.375 1.659 10 30 BDEERN C[C@H](C(=O)N1CCC(C#N)CC1)c1cccnc1 ZINC000408270088 344997918 /nfs/dbraw/zinc/99/79/18/344997918.db2.gz UPUCAPUOHMQTLZ-NSHDSACASA-N 0 0 243.310 1.947 10 30 BDEERN C[C@H](NC(=O)CC(C)(C)C#N)[C@@H]1CCCO1 ZINC000408274617 345013672 /nfs/dbraw/zinc/01/36/72/345013672.db2.gz MLNUNARELUGOEM-UWVGGRQHSA-N 0 0 224.304 1.610 10 30 BDEERN COC(=O)Cc1cc(C#N)ccc1Cl ZINC000238384342 345037540 /nfs/dbraw/zinc/03/75/40/345037540.db2.gz VSKJZUFLALHILP-UHFFFAOYSA-N 0 0 209.632 1.927 10 30 BDEERN N#Cc1nccc(F)c1OC(F)(F)F ZINC000238573158 345080485 /nfs/dbraw/zinc/08/04/85/345080485.db2.gz HLYCEOPGGFMZIA-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN C=CCNc1ccc(S(C)(=O)=O)cc1N ZINC000052923535 187300780 /nfs/dbraw/zinc/30/07/80/187300780.db2.gz VNZWDJHDQANLOA-UHFFFAOYSA-N 0 0 226.301 1.270 10 30 BDEERN Cc1ncc(C(=O)N[C@H]2CCC[C@H]2C#N)s1 ZINC000225120771 345110138 /nfs/dbraw/zinc/11/01/38/345110138.db2.gz AEPSVRDFHNFPTL-IUCAKERBSA-N 0 0 235.312 1.874 10 30 BDEERN CN(C)Nc1ncc(Br)cc1C#N ZINC000307198211 345165346 /nfs/dbraw/zinc/16/53/46/345165346.db2.gz UQJFYNPZEFQMBY-UHFFFAOYSA-N 0 0 241.092 1.604 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408330110 345182057 /nfs/dbraw/zinc/18/20/57/345182057.db2.gz PSDWUBHKWHQHJX-FIQHERPVSA-N 0 0 236.315 1.610 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H]1CCCC[C@H]1CO ZINC000408321766 345152320 /nfs/dbraw/zinc/15/23/20/345152320.db2.gz QIQSHGYCNXQWJK-WDEREUQCSA-N 0 0 247.360 1.033 10 30 BDEERN Cn1cnc([N+](=O)[O-])c1N[C@H]1CCC[C@@H]1C#N ZINC000408329829 345192894 /nfs/dbraw/zinc/19/28/94/345192894.db2.gz ORVVZZNPWKTZTH-SFYZADRCSA-N 0 0 235.247 1.432 10 30 BDEERN C#C[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C ZINC000224150914 166214023 /nfs/dbraw/zinc/21/40/23/166214023.db2.gz BHWYZGNJAUTLCZ-NXEZZACHSA-N 0 0 225.288 1.644 10 30 BDEERN C#CCNC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000158720752 345368364 /nfs/dbraw/zinc/36/83/64/345368364.db2.gz XZFWVISKPJVIGS-RYUDHWBXSA-N 0 0 205.301 1.952 10 30 BDEERN C=CCCCC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000175575673 187306492 /nfs/dbraw/zinc/30/64/92/187306492.db2.gz MKGWGYVBPYHYMM-GFCCVEGCSA-N 0 0 248.330 1.798 10 30 BDEERN COc1ccc(C(C)=NNC(N)=S)cc1 ZINC000252447374 345518947 /nfs/dbraw/zinc/51/89/47/345518947.db2.gz JPXKIPVPEBSPLT-UHFFFAOYSA-N 0 0 223.301 1.252 10 30 BDEERN Cc1cc(N2CC[C@@H](C)[C@H](O)C2)c(C#N)c(C)n1 ZINC000092978212 345650452 /nfs/dbraw/zinc/65/04/52/345650452.db2.gz FYLSQIXMAPFFJS-YMTOWFKASA-N 0 0 245.326 1.777 10 30 BDEERN C#CCNC(=O)[C@H](C)Oc1ccc(C)cc1CO ZINC000071410059 187359819 /nfs/dbraw/zinc/35/98/19/187359819.db2.gz CMNAODJBLYKSDZ-NSHDSACASA-N 0 0 247.294 1.004 10 30 BDEERN CNC(=O)ON=C[C@]1(C)SC[C@H](C)S1 ZINC000257351641 345773800 /nfs/dbraw/zinc/77/38/00/345773800.db2.gz GHFMMRFMDHDOBP-POYBYMJQSA-N 0 0 234.346 1.913 10 30 BDEERN COC(=O)CCCC(=O)C#Cc1ccccc1 ZINC000137866836 345804985 /nfs/dbraw/zinc/80/49/85/345804985.db2.gz TULRYFWFQWJWPW-UHFFFAOYSA-N 0 0 230.263 1.951 10 30 BDEERN COC(=O)CCC(=O)Nc1ncc(C#N)cc1C ZINC000218990934 345856311 /nfs/dbraw/zinc/85/63/11/345856311.db2.gz UQSKTWXTRUPJMU-UHFFFAOYSA-N 0 0 247.254 1.153 10 30 BDEERN CN1c2ccccc2[C@](C)(CC#N)C1=O ZINC000034568655 345832145 /nfs/dbraw/zinc/83/21/45/345832145.db2.gz KLMROSXUNZHVIW-LBPRGKRZSA-N 0 0 200.241 1.834 10 30 BDEERN CS(=O)(=O)OCCc1ccccc1F ZINC000034475066 345835268 /nfs/dbraw/zinc/83/52/68/345835268.db2.gz KFOAPRORPWBGQK-UHFFFAOYSA-N 0 0 218.249 1.344 10 30 BDEERN Cc1nc(SC[C@@](C)(N)C#N)oc1C ZINC000235805448 345916636 /nfs/dbraw/zinc/91/66/36/345916636.db2.gz VRGJSWHUPBEMDF-VIFPVBQESA-N 0 0 211.290 1.625 10 30 BDEERN N#CCCOCc1ccc2c(c1)OCO2 ZINC000019478584 187313695 /nfs/dbraw/zinc/31/36/95/187313695.db2.gz LVNLWHCIDALOHM-UHFFFAOYSA-N 0 0 205.213 1.846 10 30 BDEERN C=CCc1ccccc1OCc1nc(N)n[nH]1 ZINC000004227377 187363541 /nfs/dbraw/zinc/36/35/41/187363541.db2.gz FVYKRCYCZVTYEI-UHFFFAOYSA-N 0 0 230.271 1.694 10 30 BDEERN C=CC[C@@]1(O)c2ccc(CC)cc2NC1=O ZINC000015042428 187363719 /nfs/dbraw/zinc/36/37/19/187363719.db2.gz NEZJHFJISLMKMV-CYBMUJFWSA-N 0 0 217.268 1.965 10 30 BDEERN Cc1c(N)cn(CC#N)c(=O)c1Br ZINC000166982113 346176106 /nfs/dbraw/zinc/17/61/06/346176106.db2.gz NZDWGMZSZDOBJA-UHFFFAOYSA-N 0 0 242.076 1.025 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)NCC(C)(C)C#N)O1 ZINC000167199630 346211949 /nfs/dbraw/zinc/21/19/49/346211949.db2.gz QIEKDRTXDJNGJY-BDAKNGLRSA-N 0 0 210.277 1.220 10 30 BDEERN O=CCCN1C(=O)COc2ccccc21 ZINC000062542367 346279123 /nfs/dbraw/zinc/27/91/23/346279123.db2.gz PNOJUBVVQDTDEV-UHFFFAOYSA-N 0 0 205.213 1.001 10 30 BDEERN Cc1cccc(C)c1OCC[C@H](N)C#N ZINC000019666642 179046261 /nfs/dbraw/zinc/04/62/61/179046261.db2.gz KVEJCIGDLVJBTM-NSHDSACASA-N 0 0 204.273 1.923 10 30 BDEERN Cc1cccc(CNC(=O)[C@@H](C#N)C(C)C)n1 ZINC000051576892 179087217 /nfs/dbraw/zinc/08/72/17/179087217.db2.gz MQPMGXPSBPQKFS-LBPRGKRZSA-N 0 0 231.299 1.802 10 30 BDEERN Cc1cccc(NC(=O)C/C(N)=N/O)c1 ZINC000022150816 179124605 /nfs/dbraw/zinc/12/46/05/179124605.db2.gz VLJSDXMCBRHGQW-UHFFFAOYSA-N 0 0 207.233 1.070 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H](C)[C@@H]2CCCO2)n1 ZINC000308166205 346712588 /nfs/dbraw/zinc/71/25/88/346712588.db2.gz IKUVJFRSIIPSNC-ONGXEEELSA-N 0 0 246.314 1.890 10 30 BDEERN CCc1nc(C#N)cc(N[C@]2(C)CCCOC2)n1 ZINC000308171933 346716655 /nfs/dbraw/zinc/71/66/55/346716655.db2.gz UDGLMVSLTKLNIM-CYBMUJFWSA-N 0 0 246.314 1.892 10 30 BDEERN Cc1ncc(CN[C@@H]2CCC[C@H]2C#N)cn1 ZINC000309717977 347144733 /nfs/dbraw/zinc/14/47/33/347144733.db2.gz UVUQIHRAPPKMDX-NWDGAFQWSA-N 0 0 216.288 1.567 10 30 BDEERN Cc1cccc([C@H](C#N)NCCO)c1C ZINC000053708217 179191476 /nfs/dbraw/zinc/19/14/76/179191476.db2.gz BOJPASRECPVXAQ-LBPRGKRZSA-N 0 0 204.273 1.450 10 30 BDEERN N#CCOc1cc(N)ccc1Br ZINC000230796466 347330361 /nfs/dbraw/zinc/33/03/61/347330361.db2.gz ZWUUYPQAJZIVCY-UHFFFAOYSA-N 0 0 227.061 1.934 10 30 BDEERN CCCC(C#N)(CCC)C(=O)NCCOC ZINC000044808753 168572693 /nfs/dbraw/zinc/57/26/93/168572693.db2.gz XGGNBZBRNSGYNH-UHFFFAOYSA-N 0 0 226.320 1.859 10 30 BDEERN CC(C=O)(C=O)COCc1ccccc1 ZINC000199482512 347729342 /nfs/dbraw/zinc/72/93/42/347729342.db2.gz ONHCCBXZDPFSIP-UHFFFAOYSA-N 0 0 206.241 1.607 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCC[C@H]3C[C@H]32)nc1 ZINC000592713166 347808436 /nfs/dbraw/zinc/80/84/36/347808436.db2.gz QJUYRPAUQZBILS-QJPTWQEYSA-N 0 0 241.294 1.872 10 30 BDEERN Cc1ccccc1N(C)CC[C@@H](N)C#N ZINC000062438444 179294937 /nfs/dbraw/zinc/29/49/37/179294937.db2.gz IGMMQCCPICARRN-LLVKDONJSA-N 0 0 203.289 1.672 10 30 BDEERN Cc1ccccc1[C@@H](C#N)N1CCN(C)CC1 ZINC000019934105 179316070 /nfs/dbraw/zinc/31/60/70/179316070.db2.gz GUMZNZKGEOGSCZ-CQSZACIVSA-N 0 0 229.327 1.807 10 30 BDEERN C=CCCC1(CC(=O)OCC)OCCO1 ZINC000196983126 348074539 /nfs/dbraw/zinc/07/45/39/348074539.db2.gz IFBOKDXXZCCTFS-UHFFFAOYSA-N 0 0 214.261 1.649 10 30 BDEERN C#Cc1cccc(N2CCOCC2=O)c1 ZINC000725244779 537997259 /nfs/dbraw/zinc/99/72/59/537997259.db2.gz WYAFRGCZHHMADA-UHFFFAOYSA-N 0 0 201.225 1.031 10 30 BDEERN N#Cc1ccc(Cl)cc1N1CCOCC1=O ZINC000725244736 537997767 /nfs/dbraw/zinc/99/77/67/537997767.db2.gz URYYDIQGHRSKHQ-UHFFFAOYSA-N 0 0 236.658 1.575 10 30 BDEERN CN1CCC[C@H](N[C@H]2CCCC[C@@H]2C#N)C1=O ZINC000595688241 348314129 /nfs/dbraw/zinc/31/41/29/348314129.db2.gz DBJLSGNPBVMPEF-WOPDTQHZSA-N 0 0 235.331 1.279 10 30 BDEERN N#Cc1ccc(Cl)c(N2CCC(=O)C2)n1 ZINC000669382851 538004246 /nfs/dbraw/zinc/00/42/46/538004246.db2.gz MRPNERQQUJFITP-UHFFFAOYSA-N 0 0 221.647 1.386 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@@H]3CCC[C@@H]32)n1 ZINC000596133009 348447287 /nfs/dbraw/zinc/44/72/87/348447287.db2.gz ANSFMDVWTJTOEI-ONGXEEELSA-N 0 0 228.299 1.899 10 30 BDEERN C=CCN(c1ccccn1)S(=O)(=O)C=C ZINC000584646520 490183358 /nfs/dbraw/zinc/18/33/58/490183358.db2.gz LERNWTYPKNXEAG-UHFFFAOYSA-N 0 0 224.285 1.547 10 30 BDEERN CO[C@H](C(=O)N[C@@H]1CCC[C@@H]1C#N)C1CCC1 ZINC000597337880 348719837 /nfs/dbraw/zinc/71/98/37/348719837.db2.gz CPZWYDVMURQQJZ-UTUOFQBUSA-N 0 0 236.315 1.610 10 30 BDEERN CC[C@H](C#N)n1nc(N)nc1Br ZINC000725247197 538012027 /nfs/dbraw/zinc/01/20/27/538012027.db2.gz AUWNDVGFNWJKJT-SCSAIBSYSA-N 0 0 230.069 1.097 10 30 BDEERN C[C@H](C#N)n1c2cc(N)ccc2oc1=O ZINC000725249150 538019175 /nfs/dbraw/zinc/01/91/75/538019175.db2.gz PIGVLMCSAUVQLJ-ZCFIWIBFSA-N 0 0 203.201 1.261 10 30 BDEERN CC1CC(C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598408926 348964726 /nfs/dbraw/zinc/96/47/26/348964726.db2.gz CCRAPWMMABGLQZ-RTYFJBAXSA-N 0 0 206.289 1.795 10 30 BDEERN Cc1cc(=O)n([C@H](C)CCC#N)cc1N ZINC000725249496 538021552 /nfs/dbraw/zinc/02/15/52/538021552.db2.gz FVABALMZBAMHBF-SECBINFHSA-N 0 0 205.261 1.604 10 30 BDEERN N#Cc1ccc(N[C@H]2CCOC[C@@H]2O)cc1 ZINC000599177999 349120990 /nfs/dbraw/zinc/12/09/90/349120990.db2.gz BTZDWODQYZXYBX-RYUDHWBXSA-N 0 0 218.256 1.120 10 30 BDEERN C=C(Cl)CN1CCC[C@H]2COC[C@H]21 ZINC000307167970 349227483 /nfs/dbraw/zinc/22/74/83/349227483.db2.gz SYKRGFVIYVXLIA-VHSXEESVSA-N 0 0 201.697 1.850 10 30 BDEERN Cc1ccc(CN2CCOC[C@@H]2CO)cc1C#N ZINC000599471003 349194397 /nfs/dbraw/zinc/19/43/97/349194397.db2.gz WXMICAMFXYUDLV-AWEZNQCLSA-N 0 0 246.310 1.060 10 30 BDEERN CCn1cc(-c2cc(CS)no2)nn1 ZINC000725252498 538033728 /nfs/dbraw/zinc/03/37/28/538033728.db2.gz LRFHIAPXZGIKOY-UHFFFAOYSA-N 0 0 210.262 1.383 10 30 BDEERN Cc1n[nH]cc1CNc1ncc(N)cc1C#N ZINC000042358946 179860105 /nfs/dbraw/zinc/86/01/05/179860105.db2.gz HIRMCJLCXFPGMV-UHFFFAOYSA-N 0 0 228.259 1.179 10 30 BDEERN CSCCC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000069982467 190986372 /nfs/dbraw/zinc/98/63/72/190986372.db2.gz YHKJZELQCRLHHB-DTWKUNHWSA-N 0 0 212.318 1.548 10 30 BDEERN CCOC(=O)[C@@](O)(CCC#N)c1ccccc1 ZINC000256730879 349381807 /nfs/dbraw/zinc/38/18/07/349381807.db2.gz TVKQGYHAIUNGCZ-CYBMUJFWSA-N 0 0 233.267 1.741 10 30 BDEERN N#Cc1cncc(SC(F)(F)F)n1 ZINC000091252745 191025003 /nfs/dbraw/zinc/02/50/03/191025003.db2.gz UCFQPUAQYNPPLZ-UHFFFAOYSA-N 0 0 205.164 1.960 10 30 BDEERN C[C@H](C#N)NC(=O)c1cnc2ccccc2c1O ZINC000604543827 350145237 /nfs/dbraw/zinc/14/52/37/350145237.db2.gz KYFOJCJJQZXOFY-MRVPVSSYSA-N 0 0 241.250 1.170 10 30 BDEERN C(O[C@@H]1CCCC[C@H]1OC[C@H]1CO1)[C@H]1CO1 ZINC000100354633 191063058 /nfs/dbraw/zinc/06/30/58/191063058.db2.gz NOYXQFBTCCSKQG-DDHJBXDOSA-N 0 0 228.288 1.128 10 30 BDEERN Cc1cnc(N[C@H]2CCC[C@H]2C#N)nc1 ZINC000309209990 350191795 /nfs/dbraw/zinc/19/17/95/350191795.db2.gz SQATZAPAVLQUPM-UWVGGRQHSA-N 0 0 202.261 1.889 10 30 BDEERN N#Cc1c(N)nc2n1CC[C@@H](C(F)(F)F)C2 ZINC000725258866 538077739 /nfs/dbraw/zinc/07/77/39/538077739.db2.gz AVROUICOXNASNZ-RXMQYKEDSA-N 0 0 230.193 1.462 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)N(C)[C@H](C)CC#N ZINC000408396206 191091036 /nfs/dbraw/zinc/09/10/36/191091036.db2.gz PEYXEYOZAWTIHB-WOPDTQHZSA-N 0 0 238.331 1.808 10 30 BDEERN Cc1nccn1Cc1ccccc1C#CCCO ZINC000049619057 180267793 /nfs/dbraw/zinc/26/77/93/180267793.db2.gz VWHMTENKECNXBZ-UHFFFAOYSA-N 0 0 240.306 1.974 10 30 BDEERN C=C(F)[C@]1(CC(=O)OC)CCCOC1 ZINC000725260764 538083776 /nfs/dbraw/zinc/08/37/76/538083776.db2.gz ZMEGSQODUTXMFT-JTQLQIEISA-N 0 0 202.225 1.830 10 30 BDEERN Cc1ncn(C[C@@H](C#N)NC2CC2)c1C ZINC000051928053 180288253 /nfs/dbraw/zinc/28/82/53/180288253.db2.gz NXFCAFSMJJUXNK-LLVKDONJSA-N 0 0 204.277 1.144 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NC(C)C ZINC000035611624 180348734 /nfs/dbraw/zinc/34/87/34/180348734.db2.gz JGQJDKAPIYMTMS-JTQLQIEISA-N 0 0 206.293 1.600 10 30 BDEERN Cc1nn(C)c(N(C)[C@@H](C)CC#N)c1C#N ZINC000104423354 180353812 /nfs/dbraw/zinc/35/38/12/180353812.db2.gz DQPKKVMABYDETK-QMMMGPOBSA-N 0 0 217.276 1.339 10 30 BDEERN Cc1nn(C)c(N[C@@H](C)[C@@H]2CCCO2)c1C#N ZINC000111727847 180357976 /nfs/dbraw/zinc/35/79/76/180357976.db2.gz MAQOINIJTHOCAP-ONGXEEELSA-N 0 0 234.303 1.580 10 30 BDEERN Cc1nn(C)c(NCCc2cscn2)c1C#N ZINC000111728222 180359120 /nfs/dbraw/zinc/35/91/20/180359120.db2.gz DOLMAOZKQSKTSU-UHFFFAOYSA-N 0 0 247.327 1.711 10 30 BDEERN C#CCn1nc(-c2ccncc2)cc1CO ZINC000409443943 350483044 /nfs/dbraw/zinc/48/30/44/350483044.db2.gz XCELDPRCYHMHTE-UHFFFAOYSA-N 0 0 213.240 1.071 10 30 BDEERN Cc1nn(C[C@@H](N)C#N)c(C)c1Br ZINC000050594769 180391126 /nfs/dbraw/zinc/39/11/26/180391126.db2.gz PNWLBMTWAXPHRS-ZETCQYMHSA-N 0 0 243.108 1.113 10 30 BDEERN CCCS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061889491 350532840 /nfs/dbraw/zinc/53/28/40/350532840.db2.gz UOUWAXUDVMKCBN-RKDXNWHRSA-N 0 0 216.306 1.008 10 30 BDEERN C#CCn1cnc2c(C)csc2c1=O ZINC000222227883 350562325 /nfs/dbraw/zinc/56/23/25/350562325.db2.gz JOZNTVYJVXTKOF-UHFFFAOYSA-N 0 0 204.254 1.400 10 30 BDEERN Cc1nnc(N[C@H]2CCO[C@H]2C)c(C#N)c1C ZINC000149796778 180437377 /nfs/dbraw/zinc/43/73/77/180437377.db2.gz KDJLAMMIGDMVEP-ONGXEEELSA-N 0 0 232.287 1.554 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H](O)C2)nn1 ZINC000309517993 350693935 /nfs/dbraw/zinc/69/39/35/350693935.db2.gz AMAIMHNOQGCCKP-WPRPVWTQSA-N 0 0 218.260 1.064 10 30 BDEERN CCCCCCCC(=O)N[C@H](C)C/C(N)=N/O ZINC000103474153 168647403 /nfs/dbraw/zinc/64/74/03/168647403.db2.gz UANXLNKQMCEFJQ-SNVBAGLBSA-N 0 0 243.351 1.988 10 30 BDEERN O=C[C@]1(Cc2csnn2)CCCS1 ZINC000306735433 350904974 /nfs/dbraw/zinc/90/49/74/350904974.db2.gz WCRILGHPKPFJLV-MRVPVSSYSA-N 0 0 214.315 1.545 10 30 BDEERN C#Cc1cn2nc(Br)sc2n1 ZINC000159719752 350979947 /nfs/dbraw/zinc/97/99/47/350979947.db2.gz HKQHFBGKXXBIPS-UHFFFAOYSA-N 0 0 228.074 1.535 10 30 BDEERN C#Cc1nc2sc(C(=O)OC)cn2c1C ZINC000159724136 350986183 /nfs/dbraw/zinc/98/61/83/350986183.db2.gz KTQXEJRMUDNAHY-UHFFFAOYSA-N 0 0 220.253 1.472 10 30 BDEERN C#Cc1nc2ncc(Br)cn2c1C ZINC000159734896 350989791 /nfs/dbraw/zinc/98/97/91/350989791.db2.gz LDGILPJWRWRFMP-UHFFFAOYSA-N 0 0 236.072 1.782 10 30 BDEERN CN1C(=O)CC[C@H](Nc2ccc(C#N)cc2)C1=O ZINC000090030824 362994289 /nfs/dbraw/zinc/99/42/89/362994289.db2.gz AFHKHULGXJHLAC-NSHDSACASA-N 0 0 243.266 1.118 10 30 BDEERN CC(=O)N1CCOC[C@H]1c1ccccc1C#N ZINC000616642518 351152621 /nfs/dbraw/zinc/15/26/21/351152621.db2.gz NWRYJSYNBXIHIH-ZDUSSCGKSA-N 0 0 230.267 1.478 10 30 BDEERN N#Cc1ccccc1[C@H]1CCOCCN1C(N)=O ZINC000616657114 351198112 /nfs/dbraw/zinc/19/81/12/351198112.db2.gz LXLDIWNDBFUZPL-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN CC(=O)N1CCO[C@H](c2ccccc2C#N)CC1 ZINC000616665778 351223254 /nfs/dbraw/zinc/22/32/54/351223254.db2.gz WXDPOROOLPRTFH-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN Cc1nnc(CN[C@H]2CCC[C@@H]2C#N)s1 ZINC000380003444 351317669 /nfs/dbraw/zinc/31/76/69/351317669.db2.gz ODDMRODHGWKZKS-BDAKNGLRSA-N 0 0 222.317 1.628 10 30 BDEERN C=C[C@@H](C)ONCC(=C)Br ZINC000306905848 351320541 /nfs/dbraw/zinc/32/05/41/351320541.db2.gz LQUHMHWZWAFSOM-SSDOTTSWSA-N 0 0 206.083 1.991 10 30 BDEERN C[C@H](CS)Cn1cc(F)ccc1=O ZINC000306879883 351271237 /nfs/dbraw/zinc/27/12/37/351271237.db2.gz JYTKLVWZDJOMBV-ZETCQYMHSA-N 0 0 201.266 1.553 10 30 BDEERN CCOC(=O)c1c(Cl)nccc1C#N ZINC000307028204 351436149 /nfs/dbraw/zinc/43/61/49/351436149.db2.gz MNOKALAIHYGJBC-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN Cc1nnc(CNC2=CC(=O)CC2)s1 ZINC000307009314 351416322 /nfs/dbraw/zinc/41/63/22/351416322.db2.gz HWYPMUZGKNRQFL-UHFFFAOYSA-N 0 0 209.274 1.183 10 30 BDEERN CC(=O)/C=C/c1c(Br)cnn1C ZINC000307019007 351423940 /nfs/dbraw/zinc/42/39/40/351423940.db2.gz RNBNITKEKHJBOX-ONEGZZNKSA-N 0 0 229.077 1.785 10 30 BDEERN N#C[C@@H]1OCC[C@@H]1NCc1ccccc1 ZINC000307086064 351470725 /nfs/dbraw/zinc/47/07/25/351470725.db2.gz NAQFJGJXGYCLNZ-RYUDHWBXSA-N 0 0 202.257 1.457 10 30 BDEERN CC[C@@H](C)CNC(=O)C#CBr ZINC000307163949 351529614 /nfs/dbraw/zinc/52/96/14/351529614.db2.gz JEKPXBXXYWRAFD-SSDOTTSWSA-N 0 0 218.094 1.505 10 30 BDEERN CC(C)[C@@H]1C[C@]2(CC[C@H](C=O)O2)CCO1 ZINC000307188101 351590742 /nfs/dbraw/zinc/59/07/42/351590742.db2.gz QVJGRYAFHXCKJI-WOPDTQHZSA-N 0 0 212.289 1.938 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)[C@H](C)[C@@H]1C ZINC000307205683 351608570 /nfs/dbraw/zinc/60/85/70/351608570.db2.gz HQHHWFRVBYXYAF-JBDRJPRFSA-N 0 0 201.335 1.808 10 30 BDEERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)C1=COCC1 ZINC000307242784 351747954 /nfs/dbraw/zinc/74/79/54/351747954.db2.gz JNOZJBOBNAPXAC-WYOJIJJFSA-N 0 0 210.273 1.919 10 30 BDEERN COCc1ccc([C@H]2CC(=O)C=CO2)o1 ZINC000307243179 351748743 /nfs/dbraw/zinc/74/87/43/351748743.db2.gz JXXRVEUVPWKLIC-LLVKDONJSA-N 0 0 208.213 1.970 10 30 BDEERN Cc1nn(C)cc1[C@@H]1CCC[C@H](C=O)O1 ZINC000307254431 351788759 /nfs/dbraw/zinc/78/87/59/351788759.db2.gz XVMSPSASZQELOX-KOLCDFICSA-N 0 0 208.261 1.538 10 30 BDEERN CC(C)n1cc([C@@H]2CC[C@H](C=O)O2)nn1 ZINC000307255038 351790688 /nfs/dbraw/zinc/79/06/88/351790688.db2.gz ZCELZFQYHDPYCX-SCZZXKLOSA-N 0 0 209.249 1.278 10 30 BDEERN CC(C)n1cc([C@H]2CC[C@H](C=O)O2)nn1 ZINC000307255037 351790909 /nfs/dbraw/zinc/79/09/09/351790909.db2.gz ZCELZFQYHDPYCX-PSASIEDQSA-N 0 0 209.249 1.278 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)CC1(C)C ZINC000307248262 351756742 /nfs/dbraw/zinc/75/67/42/351756742.db2.gz FADINQFKFODFII-SFYZADRCSA-N 0 0 201.335 1.952 10 30 BDEERN CSC(=NCC1CC(F)(F)C1)NC#N ZINC000307251085 351770386 /nfs/dbraw/zinc/77/03/86/351770386.db2.gz QFADKQQFMHPCQI-UHFFFAOYSA-N 0 0 219.260 1.821 10 30 BDEERN C[C@@H]1CC(CNc2ncncc2C#N)C[C@@H](C)O1 ZINC000577844272 366080716 /nfs/dbraw/zinc/08/07/16/366080716.db2.gz JRFYWKQNXUSMIF-NXEZZACHSA-N 0 0 246.314 1.386 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1C[C@H]2CC=CC[C@@H]2C1 ZINC000307289369 351852818 /nfs/dbraw/zinc/85/28/18/351852818.db2.gz YQWMVTBAZZOVFC-GMTAPVOTSA-N 0 0 207.273 1.524 10 30 BDEERN CC(C)(C#N)NC(=O)C1(Br)CCC1 ZINC000307296085 351905754 /nfs/dbraw/zinc/90/57/54/351905754.db2.gz OGEHJKCPQRHTEB-UHFFFAOYSA-N 0 0 245.120 1.722 10 30 BDEERN CCCCS(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000061889502 259422418 /nfs/dbraw/zinc/42/24/18/259422418.db2.gz GLCALODMBWXAPZ-UWVGGRQHSA-N 0 0 230.333 1.398 10 30 BDEERN C#CC[NH2+][C@@]1(C(=O)[O-])C[C@H](C)C[C@H](C)C1 ZINC000252115409 363124229 /nfs/dbraw/zinc/12/42/29/363124229.db2.gz KDGPHZSXTXIFEU-IAZYJMLFSA-N 0 0 209.289 1.489 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000044822899 352435543 /nfs/dbraw/zinc/43/55/43/352435543.db2.gz WOBKDSNXALJKPR-AEJSXWLSSA-N 0 0 210.277 1.220 10 30 BDEERN CCNC(=NN)c1coc(Br)c1 ZINC000307365404 352451258 /nfs/dbraw/zinc/45/12/58/352451258.db2.gz LZRHHNUMLOPMLM-UHFFFAOYSA-N 0 0 232.081 1.272 10 30 BDEERN CC(C)C1(CNC(=O)C#CBr)CC1 ZINC000307558050 352649244 /nfs/dbraw/zinc/64/92/44/352649244.db2.gz VRBKAMCPPMCICL-UHFFFAOYSA-N 0 0 244.132 1.895 10 30 BDEERN CC(C)(C)OC(=O)NCC/N=C1/C=CC(=O)O1 ZINC000307649769 352740630 /nfs/dbraw/zinc/74/06/30/352740630.db2.gz ITWAJLIBUVSNFM-WQLSENKSSA-N 0 0 240.259 1.023 10 30 BDEERN C=C(C)OC(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000197146761 187911232 /nfs/dbraw/zinc/91/12/32/187911232.db2.gz QAASXJNDHIZHCR-QMMMGPOBSA-N 0 0 229.276 1.976 10 30 BDEERN C#CCOc1cccc(/C=N/n2cnnc2)c1 ZINC000002988752 187927037 /nfs/dbraw/zinc/92/70/37/187927037.db2.gz SSNBZIBNYNHUPW-OVCLIPMQSA-N 0 0 226.239 1.172 10 30 BDEERN CC(C)COCc1ccccc1/C(N)=N/O ZINC000019488064 187934372 /nfs/dbraw/zinc/93/43/72/187934372.db2.gz PZHUJCFFYOFGJO-UHFFFAOYSA-N 0 0 222.288 1.954 10 30 BDEERN C[C@H](C#N)NC(=O)c1nc(Cl)cs1 ZINC000306342385 353005826 /nfs/dbraw/zinc/00/58/26/353005826.db2.gz CLFZDTMWSZPKBY-SCSAIBSYSA-N 0 0 215.665 1.438 10 30 BDEERN N#CCCCOc1ccc([N+](=O)[O-])cc1CO ZINC000035414995 187939233 /nfs/dbraw/zinc/93/92/33/187939233.db2.gz JXBVIKMWGKIYKJ-UHFFFAOYSA-N 0 0 236.227 1.770 10 30 BDEERN N#Cc1cnc(SC(F)(F)F)cn1 ZINC000095918426 187974972 /nfs/dbraw/zinc/97/49/72/187974972.db2.gz MEXCFVWLOKBEHN-UHFFFAOYSA-N 0 0 205.164 1.960 10 30 BDEERN CC[C@H](C#N)C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398779360 353138785 /nfs/dbraw/zinc/13/87/85/353138785.db2.gz GCKXNDQTSJHBHH-RHYQMDGZSA-N 0 0 236.315 1.156 10 30 BDEERN CC(O)=C1N=CC(Br)=CC1=O ZINC000307880181 353155173 /nfs/dbraw/zinc/15/51/73/353155173.db2.gz XVZUXZRWIYLRHB-QPJJXVBHSA-N 0 0 216.034 1.708 10 30 BDEERN CC#CCN1CCO[C@@H](c2nccs2)C1 ZINC000160112290 353257610 /nfs/dbraw/zinc/25/76/10/353257610.db2.gz DDXPTTBQEWGZEQ-SNVBAGLBSA-N 0 0 222.313 1.540 10 30 BDEERN C=CCN(CCO)c1nc2ccccc2[nH]1 ZINC000160554436 353266721 /nfs/dbraw/zinc/26/67/21/353266721.db2.gz PKIXEGLUYACMCZ-UHFFFAOYSA-N 0 0 217.272 1.548 10 30 BDEERN C=CCCCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081579501 353409930 /nfs/dbraw/zinc/40/99/30/353409930.db2.gz KENTZLJWUVALBC-LLVKDONJSA-N 0 0 248.330 1.894 10 30 BDEERN C[C@@H](CS)CN1CCC[C@H](C)C1=O ZINC000134121112 353453042 /nfs/dbraw/zinc/45/30/42/353453042.db2.gz FDONIEJDOJIRER-BDAKNGLRSA-N 0 0 201.335 1.811 10 30 BDEERN C=C[C@](C)(CC)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000135043784 353524913 /nfs/dbraw/zinc/52/49/13/353524913.db2.gz LPDBSXGANWMXED-ZWNOBZJWSA-N 0 0 248.330 1.311 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1cccc(F)c1 ZINC000020313291 166384474 /nfs/dbraw/zinc/38/44/74/166384474.db2.gz AWWGGVXDPWFAHF-SECBINFHSA-N 0 0 222.263 1.928 10 30 BDEERN C=CCN(CCO)c1ccc2nccnc2n1 ZINC000135260959 353550123 /nfs/dbraw/zinc/55/01/23/353550123.db2.gz QXZHFIKTGQIUCR-UHFFFAOYSA-N 0 0 230.271 1.010 10 30 BDEERN C=CCNC(=O)[C@@H](C)Oc1cccc(O)c1C ZINC000034962286 166384885 /nfs/dbraw/zinc/38/48/85/166384885.db2.gz FXSAZQCHQXJODB-SNVBAGLBSA-N 0 0 235.283 1.770 10 30 BDEERN CC#CCSc1nnc(N)n1C(C)C ZINC000062801371 353572297 /nfs/dbraw/zinc/57/22/97/353572297.db2.gz RBQWWEXDMJZYGM-UHFFFAOYSA-N 0 0 210.306 1.557 10 30 BDEERN CC1(c2noc(-c3ccc(C#N)[nH]3)n2)CC1 ZINC000232846100 353784441 /nfs/dbraw/zinc/78/44/41/353784441.db2.gz LXPFMCUPFVOZTK-UHFFFAOYSA-N 0 0 214.228 1.988 10 30 BDEERN C#C[C@H](C)NC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000186082595 353870435 /nfs/dbraw/zinc/87/04/35/353870435.db2.gz MPEZZVPTXHCUEZ-JQWIXIFHSA-N 0 0 246.314 1.288 10 30 BDEERN N#CC(=NNc1cccc(C#N)c1)C(N)=S ZINC000000511195 181025581 /nfs/dbraw/zinc/02/55/81/181025581.db2.gz OPIKMOVLLOPOTL-OQLLNIDSSA-N 0 0 229.268 1.136 10 30 BDEERN N#CCNCCc1ccc2c(c1)OCCO2 ZINC000020048383 181043104 /nfs/dbraw/zinc/04/31/04/181043104.db2.gz OQKCOBCFWDKYHU-UHFFFAOYSA-N 0 0 218.256 1.113 10 30 BDEERN N#CCOc1cccc(N2C(=O)[C@@H]3C[C@@H]3C2=O)c1 ZINC000037517317 181043945 /nfs/dbraw/zinc/04/39/45/181043945.db2.gz BQEFXTNAMNCFGT-PHIMTYICSA-N 0 0 242.234 1.098 10 30 BDEERN N#CCN(CC#N)c1ccc(N)cc1F ZINC000026513622 181040614 /nfs/dbraw/zinc/04/06/14/181040614.db2.gz UAORIAKXPVKEAL-UHFFFAOYSA-N 0 0 204.208 1.261 10 30 BDEERN N#C[C@@H](NCCO)c1ccc(O)c(Cl)c1 ZINC000053708231 181057529 /nfs/dbraw/zinc/05/75/29/181057529.db2.gz WWPLSJVUKVOSIW-SECBINFHSA-N 0 0 226.663 1.192 10 30 BDEERN N#C[C@@H](N)CCN1CCOc2ccccc2C1 ZINC000063013163 181055802 /nfs/dbraw/zinc/05/58/02/181055802.db2.gz GYGCQVIEGJNKND-LBPRGKRZSA-N 0 0 231.299 1.122 10 30 BDEERN N#C[C@@H](N)CSc1nc2ccccc2o1 ZINC000045365069 181056706 /nfs/dbraw/zinc/05/67/06/181056706.db2.gz FPSSQHWFOSRBMQ-SSDOTTSWSA-N 0 0 219.269 1.771 10 30 BDEERN N#C[C@@H](NCCO)c1c(F)cccc1F ZINC000053707657 181057069 /nfs/dbraw/zinc/05/70/69/181057069.db2.gz GCQGGOGMEFXDPO-SECBINFHSA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@H](Cc1ccccc1)NC[C@@H]1CCCO1 ZINC000037939936 181064146 /nfs/dbraw/zinc/06/41/46/181064146.db2.gz DKVATLILROCVKV-KBPBESRZSA-N 0 0 230.311 1.890 10 30 BDEERN CCC(C#N)(CC)C(=O)NCCn1cc(C)cn1 ZINC000232883461 354069386 /nfs/dbraw/zinc/06/93/86/354069386.db2.gz FKKLGHRCYPKPOA-UHFFFAOYSA-N 0 0 248.330 1.638 10 30 BDEERN N#C[C@H](NC(=O)NC1CC1)C1CCCCC1 ZINC000054457186 181064881 /nfs/dbraw/zinc/06/48/81/181064881.db2.gz HVZHFNZRUFMJSC-NSHDSACASA-N 0 0 221.304 1.920 10 30 BDEERN N#C[C@@H]1CCCCC[C@H]1N[C@@H]1CCCNC1=O ZINC000054828784 181058464 /nfs/dbraw/zinc/05/84/64/181058464.db2.gz TZUDLKNQPGBAES-QJPTWQEYSA-N 0 0 235.331 1.327 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1cccc(F)c1 ZINC000057498976 181060199 /nfs/dbraw/zinc/06/01/99/181060199.db2.gz BPSWUPFELLEIDM-NSHDSACASA-N 0 0 218.231 1.954 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cncs1 ZINC000061892636 181060993 /nfs/dbraw/zinc/06/09/93/181060993.db2.gz JKNJKQZIWHDXJM-WCBMZHEXSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@]1(NCc2cccs2)CN2CCC1CC2 ZINC000037939743 181071576 /nfs/dbraw/zinc/07/15/76/181071576.db2.gz NHWJIUPTOZVRBO-ZDUSSCGKSA-N 0 0 247.367 1.826 10 30 BDEERN N#C[C@H]1CCC[C@H]1N1C(=O)CC2(CCCC2)C1=O ZINC000061890002 181069291 /nfs/dbraw/zinc/06/92/91/181069291.db2.gz DSGYBWGUIYFCGP-GHMZBOCLSA-N 0 0 246.310 1.998 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cnccn1 ZINC000061892651 181069317 /nfs/dbraw/zinc/06/93/17/181069317.db2.gz AHNVEVWWIMDPIG-KOLCDFICSA-N 0 0 202.261 1.258 10 30 BDEERN N#Cc1cc(-n2ccc(=O)[nH]c2=S)ccc1F ZINC000052312913 181081684 /nfs/dbraw/zinc/08/16/84/181081684.db2.gz YWKQEXIRIUTRDO-UHFFFAOYSA-N 0 0 247.254 1.906 10 30 BDEERN N#Cc1c(F)cccc1OCCn1ccc(N)n1 ZINC000071378991 181077462 /nfs/dbraw/zinc/07/74/62/181077462.db2.gz NHEBWCYXDQFPDT-UHFFFAOYSA-N 0 0 246.245 1.555 10 30 BDEERN N#Cc1c(N)nsc1N1CCCCC1 ZINC000034240173 181077713 /nfs/dbraw/zinc/07/77/13/181077713.db2.gz MGBHWQQLXJQDOZ-UHFFFAOYSA-N 0 0 208.290 1.587 10 30 BDEERN N#Cc1cc(N)cnc1OCC(F)(F)C(F)F ZINC000037759361 181090510 /nfs/dbraw/zinc/09/05/10/181090510.db2.gz WDJPJLPQQGAGIO-UHFFFAOYSA-N 0 0 249.167 1.815 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCC[C@H](O)C2)cc1 ZINC000075156785 181101136 /nfs/dbraw/zinc/10/11/36/181101136.db2.gz MVDDDRMEXJJFES-OLZOCXBDSA-N 0 0 244.294 1.592 10 30 BDEERN N#Cc1ccc(CN2CCC(=O)CC2=O)cc1 ZINC000299889615 181102271 /nfs/dbraw/zinc/10/22/71/181102271.db2.gz LUPHYRAJLZHTNM-UHFFFAOYSA-N 0 0 228.251 1.250 10 30 BDEERN N#Cc1ccc(N2C(=O)c3ccncc3C2=O)cc1 ZINC000071336712 181114186 /nfs/dbraw/zinc/11/41/86/181114186.db2.gz ARNSCCRFGHVWOT-UHFFFAOYSA-N 0 0 249.229 1.754 10 30 BDEERN N#Cc1ccc(NC(=O)C(F)(F)F)cn1 ZINC000040879215 181117247 /nfs/dbraw/zinc/11/72/47/181117247.db2.gz VEMQUFHWJFGZCB-UHFFFAOYSA-N 0 0 215.134 1.454 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H]2O)nc1 ZINC000265583109 181126392 /nfs/dbraw/zinc/12/63/92/181126392.db2.gz NPQBCUGIBHTCID-VHSXEESVSA-N 0 0 203.245 1.279 10 30 BDEERN N#Cc1ccc(N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000022212111 181126566 /nfs/dbraw/zinc/12/65/66/181126566.db2.gz WRVUOFKQONQHEI-NSHDSACASA-N 0 0 236.296 1.157 10 30 BDEERN N#Cc1ccc(O[C@H]2CCC[C@@H]2O)cc1 ZINC000037690286 181128436 /nfs/dbraw/zinc/12/84/36/181128436.db2.gz BZSQLBGIFQSQOG-RYUDHWBXSA-N 0 0 203.241 1.850 10 30 BDEERN C=CCNC(=O)c1cc(N)c(F)cc1F ZINC000040308699 166392243 /nfs/dbraw/zinc/39/22/43/166392243.db2.gz CBIARFZPQHBDKB-UHFFFAOYSA-N 0 0 212.199 1.463 10 30 BDEERN N#Cc1cccc(C(=O)N2CC[C@@H](CCO)C2)c1 ZINC000123123678 181135589 /nfs/dbraw/zinc/13/55/89/181135589.db2.gz IELDBTGFOHQSCG-NSHDSACASA-N 0 0 244.294 1.403 10 30 BDEERN N#Cc1cccc(N2C[C@H](C#N)CC2=O)c1 ZINC000033433178 181140044 /nfs/dbraw/zinc/14/00/44/181140044.db2.gz XPDOQFPWHHJTJR-JTQLQIEISA-N 0 0 211.224 1.435 10 30 BDEERN N#Cc1cccc(N[C@@H]2CCC[C@@H]2O)c1 ZINC000037689882 181142071 /nfs/dbraw/zinc/14/20/71/181142071.db2.gz QBLIXOJLQOXRKE-NEPJUHHUSA-N 0 0 202.257 1.884 10 30 BDEERN N#Cc1ccccc1N[C@@H]1CCCCNC1=O ZINC000020051384 181148784 /nfs/dbraw/zinc/14/87/84/181148784.db2.gz ZOFBEMMFOMTYGO-GFCCVEGCSA-N 0 0 229.283 1.639 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCC[C@H]3OCC[C@H]32)n1 ZINC000297567261 181157173 /nfs/dbraw/zinc/15/71/73/181157173.db2.gz RXBSXWHAOPNROG-QJPTWQEYSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)n1 ZINC000297567264 181157201 /nfs/dbraw/zinc/15/72/01/181157201.db2.gz RXBSXWHAOPNROG-TUAOUCFPSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCCC[C@H]2CO)n1 ZINC000231318844 181157298 /nfs/dbraw/zinc/15/72/98/181157298.db2.gz TZPOHDBOXKGQQO-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ccsc1NC(=O)c1cncc(O)c1 ZINC000104425569 181161937 /nfs/dbraw/zinc/16/19/37/181161937.db2.gz PETKROWJDQWKPM-UHFFFAOYSA-N 0 0 245.263 1.973 10 30 BDEERN N#Cc1ncccc1CN1CCCC1=O ZINC000061664603 181170604 /nfs/dbraw/zinc/17/06/04/181170604.db2.gz NOPMPNFAPFVFQW-UHFFFAOYSA-N 0 0 201.229 1.076 10 30 BDEERN N#Cc1ncccc1CN1C[C@H]2CC[C@@H]1C2 ZINC000061664452 181170956 /nfs/dbraw/zinc/17/09/56/181170956.db2.gz SSSAIZMVOWCDLM-CMPLNLGQSA-N 0 0 213.284 1.938 10 30 BDEERN N#Cc1nc(-c2cccc(F)c2)oc1N ZINC000077297371 181166976 /nfs/dbraw/zinc/16/69/76/181166976.db2.gz QUWGHDAKBZIPOW-UHFFFAOYSA-N 0 0 203.176 1.935 10 30 BDEERN N#Cc1nc(N[C@@H]2CCOC2)ccc1[N+](=O)[O-] ZINC000236423486 181168309 /nfs/dbraw/zinc/16/83/09/181168309.db2.gz JKPPZJLMSCWNRU-SSDOTTSWSA-N 0 0 234.215 1.062 10 30 BDEERN N#Cc1sc(N)nc1-c1ccncc1 ZINC000077297250 181178626 /nfs/dbraw/zinc/17/86/26/181178626.db2.gz DEVZKJAWWBWXEY-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N/C(=N/O)c1cc(OC2CCCCC2)ccn1 ZINC000061813916 181179860 /nfs/dbraw/zinc/17/98/60/181179860.db2.gz AMBWDCUOPOFAJK-UHFFFAOYSA-N 0 0 235.287 1.888 10 30 BDEERN N/C(=N/O)c1ccc(OCc2cccs2)nc1 ZINC000049585622 181180152 /nfs/dbraw/zinc/18/01/52/181180152.db2.gz YLOKQFDHULBYKB-UHFFFAOYSA-N 0 0 249.295 1.817 10 30 BDEERN N/C(C[C@H](c1ccccc1)n1cncn1)=N\O ZINC000055021771 181184131 /nfs/dbraw/zinc/18/41/31/181184131.db2.gz JFZOQDODKJBSHH-SNVBAGLBSA-N 0 0 231.259 1.004 10 30 BDEERN N/C(=N\O)c1ccccc1COCC1CC1 ZINC000019870932 181181740 /nfs/dbraw/zinc/18/17/40/181181740.db2.gz PSCPHJGQWADOGF-UHFFFAOYSA-N 0 0 220.272 1.708 10 30 BDEERN N/C(CCCOc1ccccc1[N+](=O)[O-])=N\O ZINC000038080554 181182648 /nfs/dbraw/zinc/18/26/48/181182648.db2.gz CIRFFASNSRHQPF-UHFFFAOYSA-N 0 0 239.231 1.500 10 30 BDEERN CN(C1=CC(=O)CC1)[C@H]1CCC[N@H+](C)C1 ZINC000160235209 355355813 /nfs/dbraw/zinc/35/58/13/355355813.db2.gz KHPPPXVVBIWJRA-NSHDSACASA-N 0 0 208.305 1.259 10 30 BDEERN C#Cc1csc([C@@H]2CSCCN2)n1 ZINC000160263683 355771256 /nfs/dbraw/zinc/77/12/56/355771256.db2.gz NJFAMEOJVDVGAE-QMMMGPOBSA-N 0 0 210.327 1.502 10 30 BDEERN Cc1nc(CNC2=CC(=O)CC2)cs1 ZINC000160315191 355876616 /nfs/dbraw/zinc/87/66/16/355876616.db2.gz WFCFRFFJIPXFOU-UHFFFAOYSA-N 0 0 208.286 1.788 10 30 BDEERN Cc1cc(NC[C@H](C)CO)c(C#N)c(C)n1 ZINC000087975129 356380777 /nfs/dbraw/zinc/38/07/77/356380777.db2.gz PYRQHUJZZIYXGF-QMMMGPOBSA-N 0 0 219.288 1.610 10 30 BDEERN Cc1nnsc1CN[C@H]1CCC[C@@H]1C#N ZINC000384159322 356426542 /nfs/dbraw/zinc/42/65/42/356426542.db2.gz JHWMGFZUBJTDRE-BDAKNGLRSA-N 0 0 222.317 1.628 10 30 BDEERN C[C@H]1CN(Cc2ccccc2)C[C@H](C#N)O1 ZINC000675051757 538475213 /nfs/dbraw/zinc/47/52/13/538475213.db2.gz CFPNZEFGACMFGY-AAEUAGOBSA-N 0 0 216.284 1.799 10 30 BDEERN C[C@@H]1CCN(C(C)(C)C#N)CC[S@@]1=O ZINC000336565828 134150065 /nfs/dbraw/zinc/15/00/65/134150065.db2.gz QVJILIZGGDYMEA-OTYXRUKQSA-N 0 0 214.334 1.131 10 30 BDEERN CCOC(=O)[C@@H]1OC12Cc1ccccc1C2 ZINC000084324731 538532931 /nfs/dbraw/zinc/53/29/31/538532931.db2.gz SJUCVVURCYIWKK-NSHDSACASA-N 0 0 218.252 1.486 10 30 BDEERN COC(=O)[C@@]1(C)O[C@]1(C)CC(C)(C)OC ZINC000085658122 538544885 /nfs/dbraw/zinc/54/48/85/538544885.db2.gz TUAWRUQJEIDRSQ-GHMZBOCLSA-N 0 0 216.277 1.522 10 30 BDEERN CCOC(=O)[C@H]1O[C@]12CC(C)(C)OC2(C)C ZINC000086928247 538561894 /nfs/dbraw/zinc/56/18/94/538561894.db2.gz GETMCDNTPFYXNM-PRHODGIISA-N 0 0 228.288 1.665 10 30 BDEERN COCC[C@@]1(C)O[C@@]1(C(=O)OC)C(C)C ZINC000086182556 538550618 /nfs/dbraw/zinc/55/06/18/538550618.db2.gz JYHMZXCPARMUQP-GHMZBOCLSA-N 0 0 216.277 1.380 10 30 BDEERN C=CCNC(=O)[C@H](C)N[C@@H](C)c1ncc(C)o1 ZINC000230641668 357543524 /nfs/dbraw/zinc/54/35/24/357543524.db2.gz YJRXDZIXERMDGH-UWVGGRQHSA-N 0 0 237.303 1.324 10 30 BDEERN C=CCCCC(=O)N1CCCN(C)C(=O)C1 ZINC000189764700 357668668 /nfs/dbraw/zinc/66/86/68/357668668.db2.gz JZOLBSNNNCLRBO-UHFFFAOYSA-N 0 0 224.304 1.033 10 30 BDEERN C=CCN(CCOC)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000191975683 357819033 /nfs/dbraw/zinc/81/90/33/357819033.db2.gz QWAPSNZOPUDZOJ-GHMZBOCLSA-N 0 0 227.304 1.215 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@H](O)C2)CCC1 ZINC000610484092 357952006 /nfs/dbraw/zinc/95/20/06/357952006.db2.gz VOTLOJPCOXFCLS-ZJUUUORDSA-N 0 0 222.288 1.100 10 30 BDEERN C[C@@H](NC(=O)NCCCCC#N)[C@H]1CCCO1 ZINC000171733728 134260676 /nfs/dbraw/zinc/26/06/76/134260676.db2.gz OEHCOLPRNJOCAL-GHMZBOCLSA-N 0 0 239.319 1.547 10 30 BDEERN N#C[C@H]1C[C@@H]1C(=O)OCc1ccccc1 ZINC000584602437 358260164 /nfs/dbraw/zinc/26/01/64/358260164.db2.gz ZUNQADJXIOXQCV-MNOVXSKESA-N 0 0 201.225 1.889 10 30 BDEERN C=C[C@@H](O)c1nc(C(=O)OCC)cs1 ZINC000584602871 358260422 /nfs/dbraw/zinc/26/04/22/358260422.db2.gz ADKCNYHBSNVVCD-SSDOTTSWSA-N 0 0 213.258 1.539 10 30 BDEERN COC(=O)c1ccc2c(c1)c(C#N)cn2C ZINC000584606605 358266123 /nfs/dbraw/zinc/26/61/23/358266123.db2.gz LNTGPRZOOGHLBT-UHFFFAOYSA-N 0 0 214.224 1.837 10 30 BDEERN COC(=O)/C=C1/c2ccccc2C(=O)N1O ZINC000584606911 358266428 /nfs/dbraw/zinc/26/64/28/358266428.db2.gz RJDOCQWWEFGXHM-TWGQIWQCSA-N 0 0 219.196 1.046 10 30 BDEERN CCOC(=O)C=NNc1ccc(C)cc1 ZINC000584610019 358272341 /nfs/dbraw/zinc/27/23/41/358272341.db2.gz JNXGKWGVHFGJTR-XYOKQWHBSA-N 0 0 206.245 1.956 10 30 BDEERN CO/N=C1\CCOc2cccc([N+](=O)[O-])c21 ZINC000584610080 358272366 /nfs/dbraw/zinc/27/23/66/358272366.db2.gz PGQLVTZKGIGEKJ-YRNVUSSQSA-N 0 0 222.200 1.728 10 30 BDEERN C=CCOC(=O)/C=C/[C@@H](CC=C)OC(C)=O ZINC000584610197 358272411 /nfs/dbraw/zinc/27/24/11/358272411.db2.gz ZEPIFXCNFNWUTQ-WSKFYRRCSA-N 0 0 224.256 1.780 10 30 BDEERN C[Si](C)(C)c1c(C#N)cccc1C#N ZINC000584622345 358290103 /nfs/dbraw/zinc/29/01/03/358290103.db2.gz IDPQQAHZWDBHFD-UHFFFAOYSA-N 0 0 200.317 1.975 10 30 BDEERN N#Cc1cccc(CCC2OCCO2)c1 ZINC000584630369 358299681 /nfs/dbraw/zinc/29/96/81/358299681.db2.gz ZSAWPTBPGOSULH-UHFFFAOYSA-N 0 0 203.241 1.864 10 30 BDEERN O=CC[C@@H](C[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000584630561 358300387 /nfs/dbraw/zinc/30/03/87/358300387.db2.gz VBHSYOIKYYJZQR-QMMMGPOBSA-N 0 0 238.199 1.544 10 30 BDEERN C#CCNC(=O)c1cc(Cl)c(CC)[nH]c1=O ZINC000584631935 358314016 /nfs/dbraw/zinc/31/40/16/358314016.db2.gz FJFPYZLCOXBHQJ-UHFFFAOYSA-N 0 0 238.674 1.366 10 30 BDEERN CC(=O)ONC(=O)c1cc(-c2ccccc2)on1 ZINC000584645136 358330234 /nfs/dbraw/zinc/33/02/34/358330234.db2.gz WRJOMOKYLSSHDL-UHFFFAOYSA-N 0 0 246.222 1.550 10 30 BDEERN COc1ccn([C@@H](C)C2CC2)c(=O)c1C#N ZINC000584633379 358316934 /nfs/dbraw/zinc/31/69/34/358316934.db2.gz IUZCUEVWNSTXLH-QMMMGPOBSA-N 0 0 218.256 1.700 10 30 BDEERN C=C1C(=O)N(c2ccccc2)CC[C@@H]1O ZINC000584636251 358320967 /nfs/dbraw/zinc/32/09/67/358320967.db2.gz GFCSCUVHILKBFV-NSHDSACASA-N 0 0 203.241 1.340 10 30 BDEERN C=C(C)CN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173657639 134275926 /nfs/dbraw/zinc/27/59/26/134275926.db2.gz KNJUKMNAXOSYNV-SNVBAGLBSA-N 0 0 222.292 1.063 10 30 BDEERN C=C[C@H](OC(=O)OC)O[P@@](C)(=O)OC ZINC000231481726 358419612 /nfs/dbraw/zinc/41/96/12/358419612.db2.gz RYYLVFKGXCASOQ-RCNPXXIZSA-N 0 0 224.149 1.767 10 30 BDEERN N#C[C@H](NC(=O)c1ncncc1Cl)C1CC1 ZINC000176356506 134291114 /nfs/dbraw/zinc/29/11/14/134291114.db2.gz UDQXELZIPQUUKJ-QMMMGPOBSA-N 0 0 236.662 1.162 10 30 BDEERN N#Cc1ccc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000135529277 358843252 /nfs/dbraw/zinc/84/32/52/358843252.db2.gz JOMBQIZCOZYUJM-BXKDBHETSA-N 0 0 215.256 1.933 10 30 BDEERN N#Cc1ccc(CN[C@H]2CCC[C@@H]2C#N)o1 ZINC000135529294 358843257 /nfs/dbraw/zinc/84/32/57/358843257.db2.gz JOMBQIZCOZYUJM-SKDRFNHKSA-N 0 0 215.256 1.933 10 30 BDEERN N#C[C@H](SC[C@H](O)CO)C1CCCCC1 ZINC000177421691 134298214 /nfs/dbraw/zinc/29/82/14/134298214.db2.gz XLHRAOCLTJGRRQ-MNOVXSKESA-N 0 0 229.345 1.545 10 30 BDEERN CC(C)(C#N)C(=O)N[C@@H]1COc2ccccc21 ZINC000070199070 359044633 /nfs/dbraw/zinc/04/46/33/359044633.db2.gz BIBHAHZPHLMXQN-SNVBAGLBSA-N 0 0 230.267 1.786 10 30 BDEERN C=CCCO[C@@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000246987453 359181359 /nfs/dbraw/zinc/18/13/59/359181359.db2.gz MHESAFTXMPQKIS-TUAOUCFPSA-N 0 0 241.331 1.603 10 30 BDEERN COC(=O)[C@@H]1CCCN(C[C@@H](C#N)CCC#N)C1 ZINC000246536738 359145734 /nfs/dbraw/zinc/14/57/34/359145734.db2.gz HCDXLJGTCWEDBY-VXGBXAGGSA-N 0 0 249.314 1.315 10 30 BDEERN CNC(=S)N/N=C/c1cscc1Cl ZINC000306204380 359293269 /nfs/dbraw/zinc/29/32/69/359293269.db2.gz NSVZBDOBECIZHH-WTDSWWLTSA-N 0 0 233.749 1.829 10 30 BDEERN N#Cc1cc(N)c(N)cc1Br ZINC000306209579 359302008 /nfs/dbraw/zinc/30/20/08/359302008.db2.gz NOGOVJGNLNAETG-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN C=CCS(=O)(=O)N(C)CCCCF ZINC000285287571 359321250 /nfs/dbraw/zinc/32/12/50/359321250.db2.gz VDARJUPNDUCVES-UHFFFAOYSA-N 0 0 209.286 1.184 10 30 BDEERN C[C@](N)(C#N)c1nc2ccccc2s1 ZINC000306288649 359522846 /nfs/dbraw/zinc/52/28/46/359522846.db2.gz NAMGLBYKTKOBEM-JTQLQIEISA-N 0 0 203.270 1.994 10 30 BDEERN C#C[C@@H](C)Oc1cnc(Br)cn1 ZINC000306347878 359667587 /nfs/dbraw/zinc/66/75/87/359667587.db2.gz SMZDPVPSFGXBJQ-ZCFIWIBFSA-N 0 0 227.061 1.640 10 30 BDEERN CC[C@H](S)C(=O)N1CCC[C@@H](C)C1 ZINC000306433453 359940417 /nfs/dbraw/zinc/94/04/17/359940417.db2.gz WVNNWDNXHNGZOD-BDAKNGLRSA-N 0 0 201.335 1.953 10 30 BDEERN O=C[C@@]1(CC2CCCC2)CCS(=O)(=O)C1 ZINC000306468595 360083148 /nfs/dbraw/zinc/08/31/48/360083148.db2.gz OATJACOCTKJVEI-NSHDSACASA-N 0 0 230.329 1.571 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cc(C(N)=O)cs1 ZINC000093688044 360272502 /nfs/dbraw/zinc/27/25/02/360272502.db2.gz USCVVYPLUXCAOL-KWQFWETISA-N 0 0 249.339 1.629 10 30 BDEERN C#CCC(=O)Nc1n[nH]cc1Br ZINC000306531350 360393795 /nfs/dbraw/zinc/39/37/95/360393795.db2.gz KRSAKIZUXBZDNB-UHFFFAOYSA-N 0 0 228.049 1.134 10 30 BDEERN CSC(=N[C@H]1CSC[C@H]1C)NC#N ZINC000306564705 360443039 /nfs/dbraw/zinc/44/30/39/360443039.db2.gz DXZRATYQGMCSIA-RQJHMYQMSA-N 0 0 215.347 1.528 10 30 BDEERN C=C[C@@H](C)NN1CCSCC[C@@H]1C ZINC000306583186 360482598 /nfs/dbraw/zinc/48/25/98/360482598.db2.gz CYKYCUAOBUQIQA-ZJUUUORDSA-N 0 0 200.351 1.893 10 30 BDEERN CC(C)[S@@](=O)Nc1ccc(C#N)cn1 ZINC000306571615 360457440 /nfs/dbraw/zinc/45/74/40/360457440.db2.gz GATRFVJCWXYGRZ-CQSZACIVSA-N 0 0 209.274 1.437 10 30 BDEERN C[C@H]1C[C@@H](NC(=O)CCS)CS1 ZINC000306573867 360462671 /nfs/dbraw/zinc/46/26/71/360462671.db2.gz IKXTVDJPFSBXRD-NKWVEPMBSA-N 0 0 205.348 1.317 10 30 BDEERN CC(C)(C)[S@@](=O)/N=C/c1ccncc1 ZINC000306575210 360463831 /nfs/dbraw/zinc/46/38/31/360463831.db2.gz JAXYALBHYGKVJX-CEFACKQISA-N 0 0 210.302 1.963 10 30 BDEERN N#C[C@@H]1CCCCC[C@H]1SCC(N)=O ZINC000300828991 360524219 /nfs/dbraw/zinc/52/42/19/360524219.db2.gz OGZOUJVJRGWWDK-DTWKUNHWSA-N 0 0 212.318 1.677 10 30 BDEERN CC(F)(F)C(=O)C(C#N)c1ccncc1 ZINC000300836839 360532452 /nfs/dbraw/zinc/53/24/52/360532452.db2.gz DLZLYRSDPAKBGQ-MRVPVSSYSA-N 0 0 210.183 1.913 10 30 BDEERN O=C(C#CBr)NC/C=C\C1CC1 ZINC000379202044 360534311 /nfs/dbraw/zinc/53/43/11/360534311.db2.gz ZCBJHBQSFXYPML-UPHRSURJSA-N 0 0 228.089 1.425 10 30 BDEERN CC#CC[C@@H](NN)[C@@H]1CCC(F)(F)C1 ZINC000300785738 360502206 /nfs/dbraw/zinc/50/22/06/360502206.db2.gz WIRNGXMUJQFREY-RKDXNWHRSA-N 0 0 202.248 1.667 10 30 BDEERN S=C1N=NCN1N=C[C@H]1CCSC1 ZINC000379370734 360764712 /nfs/dbraw/zinc/76/47/12/360764712.db2.gz GQWNQIQKVBVWCO-ZCFIWIBFSA-N 0 0 214.319 1.154 10 30 BDEERN CC1(C=Nn2c(=S)[nH][nH]c2=S)CC1 ZINC000379416634 360863049 /nfs/dbraw/zinc/86/30/49/360863049.db2.gz SCJMAGLWNLZXFD-UHFFFAOYSA-N 0 0 214.319 1.490 10 30 BDEERN NC(=[NH2+])Nc1c(F)cc(F)c(F)c1F ZINC000075251685 181323044 /nfs/dbraw/zinc/32/30/44/181323044.db2.gz CDJIRASCEOFUDC-UHFFFAOYSA-N 0 0 207.130 1.148 10 30 BDEERN N#CCc1cc(N)cnc1OC(F)(F)F ZINC000238596987 361161368 /nfs/dbraw/zinc/16/13/68/361161368.db2.gz COFVSYHBQIUQKZ-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1ccc(C=O)nc1OC(F)(F)F ZINC000238545568 361146707 /nfs/dbraw/zinc/14/67/07/361146707.db2.gz JZSKGSHFCXNBLR-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)c(O)c1 ZINC000238684729 361178597 /nfs/dbraw/zinc/17/85/97/361178597.db2.gz RCRNZJZCCSKAII-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN Cc1nc(S[C@@H]2CCC[C@@H]2C#N)n[nH]1 ZINC000041062511 361244232 /nfs/dbraw/zinc/24/42/32/361244232.db2.gz IBNVDOXZWFAXDE-HTQZYQBOSA-N 0 0 208.290 1.898 10 30 BDEERN C#CCNC(=O)c1sc(Cl)nc1Cl ZINC000306630439 361300245 /nfs/dbraw/zinc/30/02/45/361300245.db2.gz MIZRWDAHEWIILU-UHFFFAOYSA-N 0 0 235.095 1.813 10 30 BDEERN N#Cc1cc(OC(F)(F)F)c(CO)cn1 ZINC000238728521 361372372 /nfs/dbraw/zinc/37/23/72/361372372.db2.gz XKDVQSFEMXSLPE-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C[C@@H](CC(F)F)N1C[C@H](C#N)CC1=O ZINC000306636131 361388056 /nfs/dbraw/zinc/38/80/56/361388056.db2.gz ATLYVUMXWYUSMP-BQBZGAKWSA-N 0 0 202.204 1.402 10 30 BDEERN C#CC(C)(C)NCc1nc(C#N)cs1 ZINC000306640400 361589616 /nfs/dbraw/zinc/58/96/16/361589616.db2.gz PLQMWQBABIPCIW-UHFFFAOYSA-N 0 0 205.286 1.516 10 30 BDEERN N#C[C@@H](N)CSc1ccc(Cl)cn1 ZINC000070615700 361631843 /nfs/dbraw/zinc/63/18/43/361631843.db2.gz RQCNMVJMIKAYLG-SSDOTTSWSA-N 0 0 213.693 1.678 10 30 BDEERN CC[C@]1([C@@H]2CCOC2)O[C@@]1(C)C(=O)OC ZINC000308795635 541327624 /nfs/dbraw/zinc/32/76/24/541327624.db2.gz KDGQDMABSNTVAW-DVVUODLYSA-N 0 0 214.261 1.134 10 30 BDEERN N#Cc1ccc([N+](=O)[O-])c(NCC2CC(O)C2)c1 ZINC000130677604 364025318 /nfs/dbraw/zinc/02/53/18/364025318.db2.gz MCISMXZOYJKBRL-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)c1cccc(F)c1F ZINC000234566733 541434795 /nfs/dbraw/zinc/43/47/95/541434795.db2.gz MUWQGEYCCRVRRU-ONGXEEELSA-N 0 0 228.194 1.752 10 30 BDEERN N#Cc1cc(N2C[C@H]3CCC[C@H]32)ncn1 ZINC000574866984 365162234 /nfs/dbraw/zinc/16/22/34/365162234.db2.gz KMVXCSDMZDXGMT-PSASIEDQSA-N 0 0 200.245 1.337 10 30 BDEERN N#C[C@@H]1CCN(c2csc(C=O)c2)C1 ZINC000675064767 541466853 /nfs/dbraw/zinc/46/68/53/541466853.db2.gz SKYWTWDMOSLUOK-QMMMGPOBSA-N 0 0 206.270 1.910 10 30 BDEERN CC[C@]1(C)C[C@@]2(CCO1)O[C@@]2(Cl)C(=O)OC ZINC000234129148 541511564 /nfs/dbraw/zinc/51/15/64/541511564.db2.gz BVYDBSUBNPMQPM-MXWKQRLJSA-N 0 0 248.706 1.843 10 30 BDEERN CC(C)(C)OC(=O)CNc1ccc(C#N)cc1N ZINC000116766881 370829738 /nfs/dbraw/zinc/82/97/38/370829738.db2.gz FBFOUYODDNELDT-UHFFFAOYSA-N 0 0 247.298 1.894 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCSC1 ZINC000259737424 370936965 /nfs/dbraw/zinc/93/69/65/370936965.db2.gz FVTFITBXLZGOBK-HBNTYKKESA-N 0 0 238.356 1.938 10 30 BDEERN Cc1cc(CN2CCC[C@H](C=O)C2)no1 ZINC000054219243 368947817 /nfs/dbraw/zinc/94/78/17/368947817.db2.gz BPANPVJLCAZKGE-JTQLQIEISA-N 0 0 208.261 1.394 10 30 BDEERN C#CCNC1=NC(=O)[C@@](C)(c2ccccc2)O1 ZINC000006067246 369031407 /nfs/dbraw/zinc/03/14/07/369031407.db2.gz NCQYYDFBEVBHEA-CYBMUJFWSA-N 0 0 228.251 1.037 10 30 BDEERN C=C(Br)CN1CCC[C@@H](C=O)C1 ZINC000054218744 369062149 /nfs/dbraw/zinc/06/21/49/369062149.db2.gz XUTBGURDSWUNPR-SECBINFHSA-N 0 0 232.121 1.806 10 30 BDEERN N#Cc1ccc2c(c1)N1CCC[C@H]1C(=O)N2 ZINC000130804652 369054921 /nfs/dbraw/zinc/05/49/21/369054921.db2.gz JQFCEJCTICVQSQ-JTQLQIEISA-N 0 0 213.240 1.479 10 30 BDEERN O=C(OC1CCCCC1)ON1C(=O)CCC1=O ZINC000106404952 369115896 /nfs/dbraw/zinc/11/58/96/369115896.db2.gz MGTSLEAKHXBZON-UHFFFAOYSA-N 0 0 241.243 1.536 10 30 BDEERN Cc1nccc(N2CCC(C=O)CC2)n1 ZINC000054937734 369116807 /nfs/dbraw/zinc/11/68/07/369116807.db2.gz OFKSVGVNYJEJLC-UHFFFAOYSA-N 0 0 205.261 1.200 10 30 BDEERN CCc1nc(C#N)cc(N2CC[C@@H](O)C[C@H]2C)n1 ZINC000601214210 369606977 /nfs/dbraw/zinc/60/69/77/369606977.db2.gz SZQQABZFEPUEEC-MWLCHTKSSA-N 0 0 246.314 1.260 10 30 BDEERN CC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251212803 369738578 /nfs/dbraw/zinc/73/85/78/369738578.db2.gz DPTFFNIDPXQZFW-WYFGTUCQSA-N 0 0 206.289 1.841 10 30 BDEERN COc1ccc(C(C(C)=O)=C(C)N)cc1 ZINC000308760903 370161573 /nfs/dbraw/zinc/16/15/73/370161573.db2.gz XVQDEXPNNBTNJW-XYOKQWHBSA-N 0 0 205.257 1.974 10 30 BDEERN N#Cc1ncccc1N[C@@H]1CCC[C@H](O)C1 ZINC000309555585 370228927 /nfs/dbraw/zinc/22/89/27/370228927.db2.gz HJMGPWLYPFTXJD-ZJUUUORDSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1cc2c(cccc2OCC=O)[nH]1 ZINC000225604831 371560797 /nfs/dbraw/zinc/56/07/97/371560797.db2.gz KVTXLINXUGFQTP-UHFFFAOYSA-N 0 0 200.197 1.617 10 30 BDEERN C[C@H](C#N)c1ccc(S(N)(=O)=O)c(F)c1 ZINC000162883545 371875266 /nfs/dbraw/zinc/87/52/66/371875266.db2.gz PTXXGCLRTUYYCO-ZCFIWIBFSA-N 0 0 228.248 1.100 10 30 BDEERN C[C@@H](S)C(=O)NC[C@@H]1CCSC1 ZINC000228620460 372055635 /nfs/dbraw/zinc/05/56/35/372055635.db2.gz VODMHCVZMKTTSJ-RQJHMYQMSA-N 0 0 205.348 1.174 10 30 BDEERN C#CC[C@H](C)Nc1nc(Cl)nc(OC)n1 ZINC000228988982 372100749 /nfs/dbraw/zinc/10/07/49/372100749.db2.gz IBHGTEPREACVGW-LURJTMIESA-N 0 0 226.667 1.357 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CCOC[C@H]1C ZINC000232748969 372158169 /nfs/dbraw/zinc/15/81/69/372158169.db2.gz RGPRUEWISMDHNS-RKDXNWHRSA-N 0 0 217.334 1.188 10 30 BDEERN CC(=O)C[C@H](C)n1cnc(C#N)c1C#N ZINC000164676403 372182324 /nfs/dbraw/zinc/18/23/24/372182324.db2.gz REAXVUAUEUVZPF-ZETCQYMHSA-N 0 0 202.217 1.167 10 30 BDEERN C#C[C@H](NN)c1ccc(F)c(Br)c1 ZINC000229790154 372194872 /nfs/dbraw/zinc/19/48/72/372194872.db2.gz VJDYOLGONBBWMO-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN Cc1cc(C)nc(SC[C@@H](N)C#N)c1 ZINC000229859041 372201201 /nfs/dbraw/zinc/20/12/01/372201201.db2.gz IMDVBVJVDSIXEN-VIFPVBQESA-N 0 0 207.302 1.641 10 30 BDEERN COC(=O)C#CCc1ccc(OC)cc1 ZINC000038312937 372533503 /nfs/dbraw/zinc/53/35/03/372533503.db2.gz XNDRQCDZTQQKRR-UHFFFAOYSA-N 0 0 204.225 1.414 10 30 BDEERN O=C(NC1CCC1)c1ccccc1C#CCO ZINC000052214014 182106898 /nfs/dbraw/zinc/10/68/98/182106898.db2.gz SKADJDSLAMPAFR-UHFFFAOYSA-N 0 0 229.279 1.313 10 30 BDEERN C#CC(C)(C)NS(=O)(=O)C(C)(C)C ZINC000069680620 373585049 /nfs/dbraw/zinc/58/50/49/373585049.db2.gz RQGDGHLQPVUJQY-UHFFFAOYSA-N 0 0 203.307 1.116 10 30 BDEERN N#CCc1nc(-c2cnccn2)cs1 ZINC000070024503 374114178 /nfs/dbraw/zinc/11/41/78/374114178.db2.gz STUCTBSXSUWTMB-UHFFFAOYSA-N 0 0 202.242 1.666 10 30 BDEERN N#Cc1nccnc1N[C@H]1CCC[C@@H]1C#N ZINC000381607341 374134222 /nfs/dbraw/zinc/13/42/22/374134222.db2.gz QUDNJUAPFSEPOU-BDAKNGLRSA-N 0 0 213.244 1.452 10 30 BDEERN O=C(Nc1cccc(C#CCO)c1)c1ccoc1 ZINC000037548737 182367146 /nfs/dbraw/zinc/36/71/46/182367146.db2.gz CZUOEWMJTYOIKD-UHFFFAOYSA-N 0 0 241.246 1.876 10 30 BDEERN O=CCc1ccc(Br)nc1 ZINC000039117547 182851658 /nfs/dbraw/zinc/85/16/58/182851658.db2.gz PJLNITMWYAUGFM-UHFFFAOYSA-N 0 0 200.035 1.586 10 30 BDEERN OCCC#Cc1ccccc1Cn1cncn1 ZINC000049618959 183042646 /nfs/dbraw/zinc/04/26/46/183042646.db2.gz OXUKECRDHVRICN-UHFFFAOYSA-N 0 0 227.267 1.060 10 30 BDEERN Oc1ccc(/C=N/N2CCCCC2)c(O)c1O ZINC000003279645 183265544 /nfs/dbraw/zinc/26/55/44/183265544.db2.gz AVMNKOVFCTUHBA-MDWZMJQESA-N 0 0 236.271 1.623 10 30 BDEERN CCCOc1ccccc1OCC/C(N)=N/O ZINC000019422350 169327691 /nfs/dbraw/zinc/32/76/91/169327691.db2.gz WTIHHDTXHHMKGY-UHFFFAOYSA-N 0 0 238.287 1.991 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@@H]1CCCn2ncnc21 ZINC000185993928 532993555 /nfs/dbraw/zinc/99/35/55/532993555.db2.gz KRCQTJCDSYVWNO-SNVBAGLBSA-N 0 0 246.314 1.279 10 30 BDEERN COC[C@H](C)C(=O)Oc1ccc(C#N)cc1F ZINC000158290765 383837733 /nfs/dbraw/zinc/83/77/33/383837733.db2.gz HWKDEWICLPMFPI-QMMMGPOBSA-N 0 0 237.230 1.885 10 30 BDEERN N#Cc1ccc(NC2CCS(=O)CC2)nc1 ZINC000135521088 383844391 /nfs/dbraw/zinc/84/43/91/383844391.db2.gz PWTHGQACWZHSMC-UHFFFAOYSA-N 0 0 235.312 1.276 10 30 BDEERN CCc1ccc([C@@H]2CO[S@](=O)O2)nc1 ZINC000090415586 384047968 /nfs/dbraw/zinc/04/79/68/384047968.db2.gz RLUBECZRQNXWLE-LKFCYVNXSA-N 0 0 213.258 1.311 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CC[C@H](C)[C@@H](O)C2)n1 ZINC000221212231 384070697 /nfs/dbraw/zinc/07/06/97/384070697.db2.gz YGNJOUUQNZJPDD-ZANVPECISA-N 0 0 245.326 1.777 10 30 BDEERN CC/N=C1/S[C@H](CC)C(=O)N1CC ZINC000039100604 384104140 /nfs/dbraw/zinc/10/41/40/384104140.db2.gz DHBXMOQXBKOXJT-KOUNZKNHSA-N 0 0 200.307 1.736 10 30 BDEERN CO/C=C(\C(C)=O)C(=O)c1ccccc1 ZINC000072416125 384111510 /nfs/dbraw/zinc/11/15/10/384111510.db2.gz MGHNMDCPSZGZKP-DHZHZOJOSA-N 0 0 204.225 1.989 10 30 BDEERN CC(C)CC[N@@H+]1CCCC[C@H]1/C(N)=N/O ZINC000079812357 384153569 /nfs/dbraw/zinc/15/35/69/384153569.db2.gz CZKNBHQBSQEAHA-JTQLQIEISA-N 0 0 213.325 1.633 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@H](CC=O)C1 ZINC000071624407 384173206 /nfs/dbraw/zinc/17/32/06/384173206.db2.gz XPZCYZRSVIZGRM-VIFPVBQESA-N 0 0 213.277 1.832 10 30 BDEERN COC[C@@H]1C[C@H](OC)CN1c1ccc(C#N)cc1 ZINC000284450690 384202108 /nfs/dbraw/zinc/20/21/08/384202108.db2.gz CPOVLYATCISPOO-KBPBESRZSA-N 0 0 246.310 1.798 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ccc(C#N)nc1 ZINC000134558196 384355590 /nfs/dbraw/zinc/35/55/90/384355590.db2.gz DKWKENZQQVGGHY-LDYMZIIASA-N 0 0 203.245 1.543 10 30 BDEERN CSC[C@H](C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000308780309 384368075 /nfs/dbraw/zinc/36/80/75/384368075.db2.gz PXCKHXBCRGBJIH-AEJSXWLSSA-N 0 0 226.345 1.794 10 30 BDEERN CC#CCN1CCO[C@@H](c2nc(C)cs2)C1 ZINC000160040214 384381364 /nfs/dbraw/zinc/38/13/64/384381364.db2.gz VKYGXGGQEIRRME-LLVKDONJSA-N 0 0 236.340 1.848 10 30 BDEERN Cc1c([N+](=O)[O-])cc(C#N)c(N)c1[N+](=O)[O-] ZINC000098177618 384499246 /nfs/dbraw/zinc/49/92/46/384499246.db2.gz QUUQAHXPDICOOE-UHFFFAOYSA-N 0 0 222.160 1.265 10 30 BDEERN COC(=O)c1ccc(C#N)cc1C(=O)OC ZINC000039237152 384536906 /nfs/dbraw/zinc/53/69/06/384536906.db2.gz LBJBGSRFQUZRPM-UHFFFAOYSA-N 0 0 219.196 1.131 10 30 BDEERN COC(=O)CCCC=CCC1=C[C@H](O)CC1=O ZINC000082028918 384645387 /nfs/dbraw/zinc/64/53/87/384645387.db2.gz TUMDQIVLAQDJBH-MORRKMRCSA-N 0 0 238.283 1.536 10 30 BDEERN CS(=O)(=O)O[C@H]1CCOC2(CCC2)C1 ZINC000082161772 384646487 /nfs/dbraw/zinc/64/64/87/384646487.db2.gz MNPRXHRNZZNZQT-QMMMGPOBSA-N 0 0 220.290 1.064 10 30 BDEERN N#CCCN1CCOC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000408042141 384707065 /nfs/dbraw/zinc/70/70/65/384707065.db2.gz GFFDTULVMPPDGD-YNEHKIRRSA-N 0 0 238.331 1.152 10 30 BDEERN C#CCN(C)C(=O)C1CCC(C(=O)OC)CC1 ZINC000191124896 533087862 /nfs/dbraw/zinc/08/78/62/533087862.db2.gz DYQRYVOPVDHUDF-UHFFFAOYSA-N 0 0 237.299 1.057 10 30 BDEERN COC[C@@H](C)C(=O)N(C)Cc1cccc(C#N)c1 ZINC000103373131 384764939 /nfs/dbraw/zinc/76/49/39/384764939.db2.gz JWIRNDZTXMYCDS-LLVKDONJSA-N 0 0 246.310 1.799 10 30 BDEERN CC[C@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000234028891 384787983 /nfs/dbraw/zinc/78/79/83/384787983.db2.gz RKBVFQMIHXPANP-SSDOTTSWSA-N 0 0 236.231 1.044 10 30 BDEERN COc1cc(CC#N)c(OC(F)F)cc1N ZINC000575716232 384874724 /nfs/dbraw/zinc/87/47/24/384874724.db2.gz AYIJOWNBMVDPBF-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1cc(N)cc(OC(F)F)c1O ZINC000575717185 384880426 /nfs/dbraw/zinc/88/04/26/384880426.db2.gz MRJAPXGFBLFLEU-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN O=C[C@@H](O)c1sccc1Br ZINC000127033790 384854048 /nfs/dbraw/zinc/85/40/48/384854048.db2.gz QSOQQSLQFJGSTF-RXMQYKEDSA-N 0 0 221.075 1.743 10 30 BDEERN Cc1cc(NC[C@@H](O)C(C)C)c(C#N)c(C)n1 ZINC000158082669 384864073 /nfs/dbraw/zinc/86/40/73/384864073.db2.gz JZVDEINESKEMLM-CYBMUJFWSA-N 0 0 233.315 1.999 10 30 BDEERN CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C=O ZINC000095803014 384915255 /nfs/dbraw/zinc/91/52/55/384915255.db2.gz FLLMFXSFFYGQFI-VIFPVBQESA-N 0 0 225.288 1.975 10 30 BDEERN C=CCNC(=O)CNc1cc(C)nc(C)c1C#N ZINC000302042587 384943343 /nfs/dbraw/zinc/94/33/43/384943343.db2.gz OEKKRRXIRHIZET-UHFFFAOYSA-N 0 0 244.298 1.284 10 30 BDEERN C=CC[C@@H](CO)Nc1ncnc(Cl)c1NC ZINC000302554177 384998306 /nfs/dbraw/zinc/99/83/06/384998306.db2.gz KWVGBLUQHBYXRC-ZETCQYMHSA-N 0 0 242.710 1.521 10 30 BDEERN C[C@H]1CC[C@@H](CO)CN1c1ncccc1C#N ZINC000119352746 385169889 /nfs/dbraw/zinc/16/98/89/385169889.db2.gz PZBRFENRZUDWIG-WDEREUQCSA-N 0 0 231.299 1.550 10 30 BDEERN C=C[C@H]1C[C@]1(N)C(=O)OCc1ccccc1 ZINC000238604339 385260256 /nfs/dbraw/zinc/26/02/56/385260256.db2.gz GOGCSJNDXFSKJK-WCQYABFASA-N 0 0 217.268 1.633 10 30 BDEERN CC(C)[C@@H](C)NS(=O)(=O)N(C)[C@@H](C)CC#N ZINC000407978223 385275662 /nfs/dbraw/zinc/27/56/62/385275662.db2.gz XTNNQAZJYDYCRJ-VHSXEESVSA-N 0 0 247.364 1.099 10 30 BDEERN Cc1nnc([C@@H]2CCCCN2CC2(C#N)CC2)[nH]1 ZINC000407982784 385292099 /nfs/dbraw/zinc/29/20/99/385292099.db2.gz JOUAYGNNQUVEEQ-NSHDSACASA-N 0 0 245.330 1.944 10 30 BDEERN C#CCNC(=O)[C@H](C)N1CCC[C@H]1c1ccco1 ZINC000247560781 385353858 /nfs/dbraw/zinc/35/38/58/385353858.db2.gz UTXLWMOFRIDVLF-RYUDHWBXSA-N 0 0 246.310 1.554 10 30 BDEERN C=CCOCCN[C@@H](C)c1ncc(C)o1 ZINC000309097406 385407330 /nfs/dbraw/zinc/40/73/30/385407330.db2.gz DKOZKNQRDJAREQ-JTQLQIEISA-N 0 0 210.277 1.836 10 30 BDEERN Cc1cnn(CCNc2cc(C)nc(C#N)c2)c1 ZINC000308269192 385457753 /nfs/dbraw/zinc/45/77/53/385457753.db2.gz QPDXVXYUWSUMRA-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN C[C@](O)(C=O)c1ccc(Br)cc1 ZINC000258037726 385524028 /nfs/dbraw/zinc/52/40/28/385524028.db2.gz GSWQEXYGQFHWHS-VIFPVBQESA-N 0 0 229.073 1.856 10 30 BDEERN C[C@]1(C(=O)N[C@@H]2CCC[C@H]2C#N)CCCOC1 ZINC000408168897 385597004 /nfs/dbraw/zinc/59/70/04/385597004.db2.gz MVWFPEUMUYCSSF-LOWVWBTDSA-N 0 0 236.315 1.612 10 30 BDEERN CC(C)N1CC[C@H](N[C@@H]2CCC[C@H]2C#N)C1=O ZINC000408200009 385624636 /nfs/dbraw/zinc/62/46/36/385624636.db2.gz YPILZDSAVRBEDC-TUAOUCFPSA-N 0 0 235.331 1.278 10 30 BDEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)C(=O)NC1CCCC1 ZINC000408198124 385610243 /nfs/dbraw/zinc/61/02/43/385610243.db2.gz LMJXFKNIUJMYBG-LOWVWBTDSA-N 0 0 249.358 1.716 10 30 BDEERN Cc1nc(CN[C@@H]2CCC[C@@H]2C#N)no1 ZINC000231804780 385649919 /nfs/dbraw/zinc/64/99/19/385649919.db2.gz RVEIOEZIUDLASO-RKDXNWHRSA-N 0 0 206.249 1.160 10 30 BDEERN CC[C@](C)(CCO)Nc1cccc(C#N)n1 ZINC000229781828 385672283 /nfs/dbraw/zinc/67/22/83/385672283.db2.gz JLZPHEKSXDUZQR-GFCCVEGCSA-N 0 0 219.288 1.916 10 30 BDEERN O=C1CSC(=S)N1N=Cc1ccccc1 ZINC000254762688 385696596 /nfs/dbraw/zinc/69/65/96/385696596.db2.gz JSDMGFHQRBMZJS-UHFFFAOYSA-N 0 0 236.321 1.881 10 30 BDEERN CN(c1nccc(C#N)n1)[C@H]1CC1(C)C ZINC000408456941 385702511 /nfs/dbraw/zinc/70/25/11/385702511.db2.gz MJTDJIRRBAXHAQ-VIFPVBQESA-N 0 0 202.261 1.583 10 30 BDEERN CC[C@H]1CCC[C@@H](NS(=O)(=O)CCC#N)C1 ZINC000408457150 385705810 /nfs/dbraw/zinc/70/58/10/385705810.db2.gz ACVQZTDSGWTGSU-WDEREUQCSA-N 0 0 244.360 1.788 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000408378343 385763317 /nfs/dbraw/zinc/76/33/17/385763317.db2.gz DGXCJNOASCZIJQ-WOPDTQHZSA-N 0 0 236.315 1.610 10 30 BDEERN COC(=O)Cc1cc(C#N)c(C)cc1C ZINC000260230454 385781361 /nfs/dbraw/zinc/78/13/61/385781361.db2.gz SGGNBYFPUCQXLX-UHFFFAOYSA-N 0 0 203.241 1.891 10 30 BDEERN O=CC[C@@H](O)c1cncc(Br)c1 ZINC000159434742 385947364 /nfs/dbraw/zinc/94/73/64/385947364.db2.gz CPUIHXQJQLLNDG-MRVPVSSYSA-N 0 0 230.061 1.467 10 30 BDEERN O=C(CS)N1CCCC(F)(F)CC1 ZINC000575566151 386081332 /nfs/dbraw/zinc/08/13/32/386081332.db2.gz QWVFQMCUMURUSN-UHFFFAOYSA-N 0 0 209.261 1.564 10 30 BDEERN Cc1cc(NC[C@H]2CCCC[C@H]2O)c(C#N)cn1 ZINC000398948396 386206622 /nfs/dbraw/zinc/20/66/22/386206622.db2.gz APDAAIBFGIQUEP-BXUZGUMPSA-N 0 0 245.326 1.647 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)CN1C[C@H]2CCC[C@@H]21 ZINC000408403361 386221360 /nfs/dbraw/zinc/22/13/60/386221360.db2.gz LPNASCBBTZJBOT-DYEKYZERSA-N 0 0 249.358 1.525 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccoc1 ZINC000061889204 386553119 /nfs/dbraw/zinc/55/31/19/386553119.db2.gz BYHUJZNJHAZRLL-SCZZXKLOSA-N 0 0 204.229 1.702 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)CC(F)(F)F ZINC000061888604 386553817 /nfs/dbraw/zinc/55/38/17/386553817.db2.gz BMHYKHQKCCTXAT-NKWVEPMBSA-N 0 0 220.194 1.747 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(OC)cc1OC ZINC000575344450 386691758 /nfs/dbraw/zinc/69/17/58/386691758.db2.gz TVVYWIJQIMAKEG-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)c1cnc(C#N)c(OC(F)(F)F)c1 ZINC000575374419 386787409 /nfs/dbraw/zinc/78/74/09/386787409.db2.gz ZJSSAVMIKYBOHO-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1ccc(OC(F)(F)F)nc1C#N ZINC000575374233 386787670 /nfs/dbraw/zinc/78/76/70/386787670.db2.gz BBWPSQMJHWHGNT-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1ncc([N+](=O)[O-])cc1OC(F)(F)F ZINC000575375727 386802337 /nfs/dbraw/zinc/80/23/37/386802337.db2.gz KUNJUYRLLCGMLE-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN COC(=O)Cc1cc(C#N)c(C=O)c(OC)c1 ZINC000575392489 386933931 /nfs/dbraw/zinc/93/39/31/386933931.db2.gz IHMSVHXUYJRAKL-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCc1cc(C#N)cc([N+](=O)[O-])c1CC(=O)OC ZINC000575389032 386953277 /nfs/dbraw/zinc/95/32/77/386953277.db2.gz RXJUHOXQZHSSEI-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1cc(C#N)c(C(=O)OC)c([N+](=O)[O-])c1 ZINC000575388889 386953347 /nfs/dbraw/zinc/95/33/47/386953347.db2.gz HXINNUHPOBYUSE-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(F)c(CO)c(C#N)c1 ZINC000575390046 386954689 /nfs/dbraw/zinc/95/46/89/386954689.db2.gz OLTWRQBPVMAZTG-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)cc1C=O ZINC000575390050 386954731 /nfs/dbraw/zinc/95/47/31/386954731.db2.gz POPMJJFCAYGTNW-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(F)ccc(C=O)c1C#N ZINC000575390058 386955353 /nfs/dbraw/zinc/95/53/53/386955353.db2.gz RHAQKKYZMRFNCP-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)Cc1cc(C#N)c(F)cc1[N+](=O)[O-] ZINC000575390341 386956666 /nfs/dbraw/zinc/95/66/66/386956666.db2.gz AZJAHRSXWDYKGE-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCc1cc(CC(=O)OC)cc(C#N)c1C=O ZINC000575387777 386957363 /nfs/dbraw/zinc/95/73/63/386957363.db2.gz UJFHTFQPJKGSIH-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)c1cc(C#N)cc([N+](=O)[O-])c1C=O ZINC000575391331 386958050 /nfs/dbraw/zinc/95/80/50/386958050.db2.gz UJYUXIIJBIMDFX-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)Cc1cc(C(F)F)c(C#N)cc1O ZINC000575388091 386958960 /nfs/dbraw/zinc/95/89/60/386958960.db2.gz VGHLRDWXTQZOIH-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(CO)cc1C ZINC000575391451 386960258 /nfs/dbraw/zinc/96/02/58/386960258.db2.gz XQUOQBQBBFEPOZ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1c(C#N)cc([N+](=O)[O-])cc1C=O ZINC000575390971 386960269 /nfs/dbraw/zinc/96/02/69/386960269.db2.gz MGMBYMLPYPCYBQ-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)c1cc(C#N)c([N+](=O)[O-])c(C=O)c1 ZINC000575390897 386960292 /nfs/dbraw/zinc/96/02/92/386960292.db2.gz IQSCEZATGHNVEM-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1cc(C=O)c(C#N)c([N+](=O)[O-])c1 ZINC000575390949 386960651 /nfs/dbraw/zinc/96/06/51/386960651.db2.gz KMUWEXUCAPPOOA-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(C=O)c1C#N ZINC000575390803 386960768 /nfs/dbraw/zinc/96/07/68/386960768.db2.gz BINCMQWQRLAGSW-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)c(OC)c1 ZINC000575390558 386960871 /nfs/dbraw/zinc/96/08/71/386960871.db2.gz XIRXDPPGVFYHBC-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)c1cc(C#N)c([N+](=O)[O-])cc1C=O ZINC000575391200 386961560 /nfs/dbraw/zinc/96/15/60/386961560.db2.gz OTNDNHNKKIMWAO-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1ccc(CO)c(C)c1C#N ZINC000575391140 386962320 /nfs/dbraw/zinc/96/23/20/386962320.db2.gz LHLQXVFGXPEJPO-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1c(C=O)ccc(C#N)c1OC ZINC000575392574 386962487 /nfs/dbraw/zinc/96/24/87/386962487.db2.gz QMBYSECPAPTVHB-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C=O)c1C ZINC000575392455 386962583 /nfs/dbraw/zinc/96/25/83/386962583.db2.gz FMJVGMBCYGBBSC-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(OC)c1C=O ZINC000575392754 386962595 /nfs/dbraw/zinc/96/25/95/386962595.db2.gz XFNJBZAZVGHOCS-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)c1cc(OC)cc([N+](=O)[O-])c1C#N ZINC000575393406 386974939 /nfs/dbraw/zinc/97/49/39/386974939.db2.gz FTJITWRTUGCLJK-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)cc1OC ZINC000575393685 386982473 /nfs/dbraw/zinc/98/24/73/386982473.db2.gz OOBSPQUMTUSJTH-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1ccc([N+](=O)[O-])c(C)c1C#N ZINC000575394099 386992621 /nfs/dbraw/zinc/99/26/21/386992621.db2.gz BBXNPSSHINKXBJ-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1c(C)c(OC)ccc1C#N ZINC000575393866 386992939 /nfs/dbraw/zinc/99/29/39/386992939.db2.gz XQXKKWDLFAKPMH-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)c1cc(C#N)cc([N+](=O)[O-])c1OC ZINC000575393721 386992973 /nfs/dbraw/zinc/99/29/73/386992973.db2.gz RSGJAFCYJHUWSP-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(OC)c1C#N ZINC000575393830 386992999 /nfs/dbraw/zinc/99/29/99/386992999.db2.gz WGNDYPXTNHVYSJ-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(CO)c1CC ZINC000575386278 386949105 /nfs/dbraw/zinc/94/91/05/386949105.db2.gz LYECPXNMAZDAQB-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1cc(CO)c(CC)cc1C#N ZINC000575386288 386949744 /nfs/dbraw/zinc/94/97/44/386949744.db2.gz NNAPMHWYQULFEO-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(CO)cc1CC ZINC000575386290 386950024 /nfs/dbraw/zinc/95/00/24/386950024.db2.gz NRZABKNBOSGAFQ-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1c(F)c(C#N)ccc1OC ZINC000575390408 386951512 /nfs/dbraw/zinc/95/15/12/386951512.db2.gz JKSOMKMRNGTLHZ-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN C[C@@H]1COCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575461260 387030866 /nfs/dbraw/zinc/03/08/66/387030866.db2.gz SBWWVUBUKYGDIP-BXKDBHETSA-N 0 0 240.303 1.830 10 30 BDEERN O=C1C=C(NCC2SCCS2)CC1 ZINC000575457805 387030958 /nfs/dbraw/zinc/03/09/58/387030958.db2.gz FNIXXGUQGVEEDV-UHFFFAOYSA-N 0 0 215.343 1.629 10 30 BDEERN N#CCOc1cc(Br)ccc1N ZINC000575579759 387048884 /nfs/dbraw/zinc/04/88/84/387048884.db2.gz ZKJRRKPOWPRAPK-UHFFFAOYSA-N 0 0 227.061 1.934 10 30 BDEERN C[C@H](CF)Nc1snc(N)c1C#N ZINC000575580649 387053540 /nfs/dbraw/zinc/05/35/40/387053540.db2.gz VWQFQRPMTZRFCR-SCSAIBSYSA-N 0 0 200.242 1.197 10 30 BDEERN O=C1Cc2cc(C#Cc3ccccc3)cnc2N1 ZINC000089222080 387150287 /nfs/dbraw/zinc/15/02/87/387150287.db2.gz MMDNLXDYOHZNDO-UHFFFAOYSA-N 0 0 234.258 1.976 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1nn(C)cc1C#N ZINC000191914539 387212608 /nfs/dbraw/zinc/21/26/08/387212608.db2.gz NFXFESFKOQOOOL-WPRPVWTQSA-N 0 0 248.286 1.045 10 30 BDEERN Cc1nsc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000306224845 387308320 /nfs/dbraw/zinc/30/83/20/387308320.db2.gz DXGYRUGOOKLJFC-JGVFFNPUSA-N 0 0 208.290 1.951 10 30 BDEERN Cn1cc(C#CC#N)nc1Br ZINC000575599683 387355383 /nfs/dbraw/zinc/35/53/83/387355383.db2.gz ZCOQAAWUBITACC-UHFFFAOYSA-N 0 0 210.034 1.058 10 30 BDEERN COc1ccc([C@@H](C=O)C(=O)N(C)C)cc1 ZINC000575601501 387360206 /nfs/dbraw/zinc/36/02/06/387360206.db2.gz CHHPNLCVDRZPFJ-LLVKDONJSA-N 0 0 221.256 1.066 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)CCCOCC1 ZINC000575496700 387335806 /nfs/dbraw/zinc/33/58/06/387335806.db2.gz OJVLSDKRHZZXJQ-LBPRGKRZSA-N 0 0 240.303 1.974 10 30 BDEERN COc1ccc(C#N)c(OC)c1[N+](=O)[O-] ZINC000575670850 387336723 /nfs/dbraw/zinc/33/67/23/387336723.db2.gz BQSNYZQTYYIXAO-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN COc1ccc(CC#N)c(OC(F)F)c1N ZINC000575718080 387423668 /nfs/dbraw/zinc/42/36/68/387423668.db2.gz YHOKFFYISZZKIN-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CCOc1ccc(OC)c(N)c1CC#N ZINC000575718705 387427350 /nfs/dbraw/zinc/42/73/50/387427350.db2.gz XEWAAMJTQQWEHD-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(N)cc1Cl ZINC000575715937 387431073 /nfs/dbraw/zinc/43/10/73/387431073.db2.gz ABCKOVGDHOPKCV-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#Cc1cc(N)c(Br)cc1N ZINC000575719833 387440076 /nfs/dbraw/zinc/44/00/76/387440076.db2.gz LZCGEONFJLBVLR-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN N#Cc1cc(N)c(C(F)(F)F)cc1N ZINC000575722158 387445359 /nfs/dbraw/zinc/44/53/59/387445359.db2.gz CEZXTYOKIVXDRI-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN C=C1CN(c2nc(N)cc(Br)n2)C1 ZINC000575508954 387392002 /nfs/dbraw/zinc/39/20/02/387392002.db2.gz KRRBEALWJZILFD-UHFFFAOYSA-N 0 0 241.092 1.028 10 30 BDEERN C=C(C)CN1C[C@H](O)C[C@@H]1c1nc(C)no1 ZINC000275215943 387502441 /nfs/dbraw/zinc/50/24/41/387502441.db2.gz BGNKGEOSDFAWOG-NXEZZACHSA-N 0 0 223.276 1.062 10 30 BDEERN C=C(C)C(=O)OCC(=O)N1CCCCC1 ZINC000584645440 387507711 /nfs/dbraw/zinc/50/77/11/387507711.db2.gz LSQFAPRJQAXLPW-UHFFFAOYSA-N 0 0 211.261 1.118 10 30 BDEERN C=C(Br)CNc1cn(C)nn1 ZINC000575544272 387591651 /nfs/dbraw/zinc/59/16/51/387591651.db2.gz GVLSSCZICKBPPA-UHFFFAOYSA-N 0 0 217.070 1.136 10 30 BDEERN O=C(CS)N1CC[C@H]2CC[C@@H](C1)S2 ZINC000575536171 387577047 /nfs/dbraw/zinc/57/70/47/387577047.db2.gz VYYAQLYNIVXIBW-SFYZADRCSA-N 0 0 217.359 1.413 10 30 BDEERN C#CC[C@@H](C)Nc1ccc(Br)nn1 ZINC000575561587 387706322 /nfs/dbraw/zinc/70/63/22/387706322.db2.gz SGQWTMZVPLKFAX-SSDOTTSWSA-N 0 0 240.104 1.485 10 30 BDEERN Cc1cc(C#N)c(CC#N)cc1[N+](=O)[O-] ZINC000575647944 387879926 /nfs/dbraw/zinc/87/99/26/387879926.db2.gz IUWUKLFPJCMQDD-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN COc1ccc([N+](=O)[O-])c(CC#N)c1C#N ZINC000575650618 387889335 /nfs/dbraw/zinc/88/93/35/387889335.db2.gz YFSHCQFCWAEGEN-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CC[C@H]1CCCO1 ZINC000250643263 388178248 /nfs/dbraw/zinc/17/82/48/388178248.db2.gz IGVFIJTWMGDWID-TUAOUCFPSA-N 0 0 236.315 1.754 10 30 BDEERN Oc1ccccc1C=NNc1n[nH]c(=S)[nH]1 ZINC000254631469 388349491 /nfs/dbraw/zinc/34/94/91/388349491.db2.gz UDOBGCYHJCUAPV-UHFFFAOYSA-N 0 0 235.272 1.619 10 30 BDEERN C[S@@](=O)Cc1cc(N)c(C#N)cc1Cl ZINC000131862867 388353216 /nfs/dbraw/zinc/35/32/16/388353216.db2.gz UFUYNEDIUVKJEW-AWEZNQCLSA-N 0 0 228.704 1.672 10 30 BDEERN O=C1/C(=C2\CN3CCC2CC3)N2CCC1CC2 ZINC000230168232 388362381 /nfs/dbraw/zinc/36/23/81/388362381.db2.gz PZGYKDWIBYWKGD-SEYXRHQNSA-N 0 0 232.327 1.261 10 30 BDEERN CC(C)(C)[C@@H](O)CNC(=O)C1(C#N)CCCC1 ZINC000305054671 388363971 /nfs/dbraw/zinc/36/39/71/388363971.db2.gz GFRFDYLDPFRFPJ-JTQLQIEISA-N 0 0 238.331 1.594 10 30 BDEERN Cc1cc(Br)cn(CC#N)c1=O ZINC000057834212 388368929 /nfs/dbraw/zinc/36/89/29/388368929.db2.gz GTGUFQOLLARWMA-UHFFFAOYSA-N 0 0 227.061 1.443 10 30 BDEERN N#CCNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1 ZINC000195453240 388472594 /nfs/dbraw/zinc/47/25/94/388472594.db2.gz FZJDVNYAMZSBIU-OLZOCXBDSA-N 0 0 244.294 1.794 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@H]1CCCO[C@H]1C ZINC000253278853 388588822 /nfs/dbraw/zinc/58/88/22/388588822.db2.gz OXYYWSIPHXSLAZ-WOPDTQHZSA-N 0 0 238.331 1.810 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCO[C@@H]2C)n1 ZINC000231904517 177731371 /nfs/dbraw/zinc/73/13/71/177731371.db2.gz NLFCHQQWKKHOGI-SCZZXKLOSA-N 0 0 218.260 1.246 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CC[C@H](O)[C@H]3C2)CCCC1 ZINC000252870365 388580854 /nfs/dbraw/zinc/58/08/54/388580854.db2.gz OEGPFMZOBPZVLG-SRVKXCTJSA-N 0 0 248.326 1.300 10 30 BDEERN CC(C)(C)[C@H](O)Cn1cccc(C#N)c1=O ZINC000304243189 388639232 /nfs/dbraw/zinc/63/92/32/388639232.db2.gz OJYUJDHEFCEJRN-SNVBAGLBSA-N 0 0 220.272 1.127 10 30 BDEERN COC(=O)c1cccc2c1c(C#N)nn2C(C)=O ZINC000002513844 388739598 /nfs/dbraw/zinc/73/95/98/388739598.db2.gz UEIGSGPSFJWQHY-UHFFFAOYSA-N 0 0 243.222 1.355 10 30 BDEERN CC(C)(C)OC(=O)N1CCC(=O)[C@@H]1C#N ZINC000038350928 388696302 /nfs/dbraw/zinc/69/63/02/388696302.db2.gz XDIVPLKOBSSSFZ-ZETCQYMHSA-N 0 0 210.233 1.088 10 30 BDEERN C[C@@H]1NC(=O)CC[C@H]1Nc1cccc(F)c1C#N ZINC000281719841 388806337 /nfs/dbraw/zinc/80/63/37/388806337.db2.gz VFWDCBQWWLBDAO-GZMMTYOYSA-N 0 0 247.273 1.776 10 30 BDEERN COC(=O)c1c(C#N)ccc(OC)c1OC ZINC000095635184 388779097 /nfs/dbraw/zinc/77/90/97/388779097.db2.gz XWMHYVDMBRFDPV-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000156892454 388824551 /nfs/dbraw/zinc/82/45/51/388824551.db2.gz QEZVFENMFWYXPT-ZJUUUORDSA-N 0 0 238.287 1.090 10 30 BDEERN C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575496692 388975065 /nfs/dbraw/zinc/97/50/65/388975065.db2.gz OHUBWVJOIXMTLE-KCJUWKMLSA-N 0 0 226.276 1.582 10 30 BDEERN C#C[C@@H](C)NC(=O)N[C@H](C)c1ccc(C)o1 ZINC000185990209 533230433 /nfs/dbraw/zinc/23/04/33/533230433.db2.gz OWDVGUGLIAWJNF-PSASIEDQSA-N 0 0 220.272 1.970 10 30 BDEERN C#C[C@H](C)NC(=O)[C@H]1Oc2ccccc2[C@H]1C ZINC000186077012 533295549 /nfs/dbraw/zinc/29/55/49/533295549.db2.gz TWBLMAODKSIDBC-CWSCBRNRSA-N 0 0 229.279 1.689 10 30 BDEERN N#Cc1cccnc1NCC1CC(O)C1 ZINC000084448790 322836108 /nfs/dbraw/zinc/83/61/08/322836108.db2.gz BSKHKHNODABGKH-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN C[C@@H]1CCN(c2ccc(C#N)nc2)C[C@@H]1O ZINC000092978117 132238526 /nfs/dbraw/zinc/23/85/26/132238526.db2.gz GHGXUXRXIMANKU-SKDRFNHKSA-N 0 0 217.272 1.160 10 30 BDEERN CC1CCN(c2cc(/C(N)=N/O)ccn2)CC1 ZINC000019488136 132325757 /nfs/dbraw/zinc/32/57/57/132325757.db2.gz JWGCHEMVYALRNG-UHFFFAOYSA-N 0 0 234.303 1.412 10 30 BDEERN Cc1ccc2c(c1)CCCN2CC/C(N)=N/O ZINC000019489096 132325801 /nfs/dbraw/zinc/32/58/01/132325801.db2.gz DYZWIKWNLPSYJF-UHFFFAOYSA-N 0 0 233.315 1.884 10 30 BDEERN C[C@H]1CN(c2ccc(C#N)cc2N)CCO1 ZINC000035674177 132339181 /nfs/dbraw/zinc/33/91/81/132339181.db2.gz VXEYCVHBKMUPOI-VIFPVBQESA-N 0 0 217.272 1.366 10 30 BDEERN C[C@H]1COCCN1c1ccc(C#N)cc1N ZINC000035774217 132339193 /nfs/dbraw/zinc/33/91/93/132339193.db2.gz QIKUZLIQBRBBMZ-VIFPVBQESA-N 0 0 217.272 1.366 10 30 BDEERN CC[C@H]1CO[C@H](C)CN1c1ncc(N)cc1C#N ZINC000037759147 132345470 /nfs/dbraw/zinc/34/54/70/132345470.db2.gz CBQNOUSRGPEIOU-SKDRFNHKSA-N 0 0 246.314 1.539 10 30 BDEERN N#Cc1cc(N)cnc1N1CCSCC1 ZINC000037758832 132345599 /nfs/dbraw/zinc/34/55/99/132345599.db2.gz MDULAUKWBAEIHM-UHFFFAOYSA-N 0 0 220.301 1.089 10 30 BDEERN COc1ccc(N2CCN([C@H](C)C#N)CC2)cc1 ZINC000038450856 132346130 /nfs/dbraw/zinc/34/61/30/132346130.db2.gz JCIBCEGVCAOYNG-GFCCVEGCSA-N 0 0 245.326 1.729 10 30 BDEERN C[C@H]1COCCN1c1nc2c(cc1C#N)CCC2 ZINC000042250773 132350970 /nfs/dbraw/zinc/35/09/70/132350970.db2.gz NIJSWCGSGKZPJN-JTQLQIEISA-N 0 0 243.310 1.667 10 30 BDEERN C[C@@H]1COCCN1c1nc2c(cc1C#N)CCC2 ZINC000042250769 132350984 /nfs/dbraw/zinc/35/09/84/132350984.db2.gz NIJSWCGSGKZPJN-SNVBAGLBSA-N 0 0 243.310 1.667 10 30 BDEERN C[C@@H](C#N)N1CCN(c2ccccc2F)CC1 ZINC000047864558 132355257 /nfs/dbraw/zinc/35/52/57/132355257.db2.gz LYOAOXYEJIWSDJ-NSHDSACASA-N 0 0 233.290 1.860 10 30 BDEERN CC(=O)c1c[nH]c(C(=O)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000336027008 134057252 /nfs/dbraw/zinc/05/72/52/134057252.db2.gz CYDXTOCWSGSIMW-KOLCDFICSA-N 0 0 245.282 1.639 10 30 BDEERN C[C@H]1CCN(S(=O)(=O)CCC#N)C[C@H]1C ZINC000336274403 134141821 /nfs/dbraw/zinc/14/18/21/134141821.db2.gz NUIVJEDAUKHDSF-VHSXEESVSA-N 0 0 230.333 1.208 10 30 BDEERN C[C@H]1CC(CNC(=O)CC#N)C[C@H](C)O1 ZINC000336456101 134147746 /nfs/dbraw/zinc/14/77/46/134147746.db2.gz NJRPXOAQXITODL-IUCAKERBSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(C)CN(C)c1cncc(-n2ccnc2C)n1 ZINC000302048808 134157270 /nfs/dbraw/zinc/15/72/70/134157270.db2.gz OCVULXQEKAPUCB-UHFFFAOYSA-N 0 0 243.314 1.983 10 30 BDEERN C=C(C)CN(C)Cc1c(C)nn(C)c1OC ZINC000181050778 134333105 /nfs/dbraw/zinc/33/31/05/134333105.db2.gz LWAHSDOIPVOZER-UHFFFAOYSA-N 0 0 223.320 1.745 10 30 BDEERN COC(C)(C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000225122788 134351103 /nfs/dbraw/zinc/35/11/03/134351103.db2.gz FGXKPVLEIKGAIS-DTWKUNHWSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(C)C[C@@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000185343582 134376853 /nfs/dbraw/zinc/37/68/53/134376853.db2.gz SEGFDNXOENDUMP-VXGBXAGGSA-N 0 0 240.347 1.036 10 30 BDEERN Cc1cc(C#N)nc(N2CC[C@@](C)(F)C2)n1 ZINC000408104791 134393544 /nfs/dbraw/zinc/39/35/44/134393544.db2.gz RBVLMRAGKQFQHR-LLVKDONJSA-N 0 0 220.251 1.595 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000408109072 134394214 /nfs/dbraw/zinc/39/42/14/134394214.db2.gz XBBFNDDBZOBBED-MWLCHTKSSA-N 0 0 227.271 1.761 10 30 BDEERN Cc1cc(N2CCC(CO)CC2)c(C#N)c(C)n1 ZINC000156542247 134721589 /nfs/dbraw/zinc/72/15/89/134721589.db2.gz IGKOMOGOVGRAGN-UHFFFAOYSA-N 0 0 245.326 1.779 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)COC1CCCC1 ZINC000408327590 134721873 /nfs/dbraw/zinc/72/18/73/134721873.db2.gz CMUOHALTYUFVCZ-ZYHUDNBSSA-N 0 0 236.315 1.754 10 30 BDEERN N#C[C@H]1CCC[C@H]1NS(=O)(=O)CC1CC1 ZINC000086497259 135086383 /nfs/dbraw/zinc/08/63/83/135086383.db2.gz BVIJLQCFINYEKW-NXEZZACHSA-N 0 0 228.317 1.008 10 30 BDEERN N#Cc1cc(F)ccc1CSC[C@@H](O)CO ZINC000086660115 135092820 /nfs/dbraw/zinc/09/28/20/135092820.db2.gz GCSRUMZRHFLTBL-NSHDSACASA-N 0 0 241.287 1.284 10 30 BDEERN CCOC(=O)CCC(=NO)c1cccnc1 ZINC000255974251 135098670 /nfs/dbraw/zinc/09/86/70/135098670.db2.gz GKSBRLHWUSPCQF-UHFFFAOYSA-N 0 0 222.244 1.603 10 30 BDEERN N#Cc1c(F)cccc1N1CC[C@H](CCO)C1 ZINC000078366044 135119156 /nfs/dbraw/zinc/11/91/56/135119156.db2.gz GZJGTKRDQVCGDJ-SNVBAGLBSA-N 0 0 234.274 1.906 10 30 BDEERN CC1(C)NC(=O)N([C@@H]2CCC[C@@H]2C#N)C1=O ZINC000259605441 135143458 /nfs/dbraw/zinc/14/34/58/135143458.db2.gz FRBDHXHNWUGPCV-HTQZYQBOSA-N 0 0 221.260 1.009 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CCSCC1 ZINC000259927208 135145096 /nfs/dbraw/zinc/14/50/96/135145096.db2.gz QTRDWQAAOSJWPB-WDEREUQCSA-N 0 0 238.356 1.938 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)[nH]n1 ZINC000259986912 135145959 /nfs/dbraw/zinc/14/59/59/135145959.db2.gz UKUZYALEZRRFON-DTWKUNHWSA-N 0 0 218.260 1.140 10 30 BDEERN Cc1csc(C(=O)N2CCN(C)[C@H](C#N)C2)c1 ZINC000294877748 135187753 /nfs/dbraw/zinc/18/77/53/135187753.db2.gz BRJNOIIJBQVGDR-SNVBAGLBSA-N 0 0 249.339 1.336 10 30 BDEERN C#CCN1[C@H](C(=O)OC)C[C@H]2CCCC[C@@H]21 ZINC000079976456 135365026 /nfs/dbraw/zinc/36/50/26/135365026.db2.gz SOORRLPIOMYJGL-WOPDTQHZSA-N 0 0 221.300 1.426 10 30 BDEERN CC(C)(C)CS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000080189906 135368337 /nfs/dbraw/zinc/36/83/37/135368337.db2.gz DMRGRJFFOUXRTL-NXEZZACHSA-N 0 0 244.360 1.644 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)no1 ZINC000090253646 135548450 /nfs/dbraw/zinc/54/84/50/135548450.db2.gz BTKSJCIRXZUVBG-IUCAKERBSA-N 0 0 219.244 1.405 10 30 BDEERN CC1(S(=O)(=O)N[C@H]2CCC[C@H]2C#N)CC1 ZINC000335591506 136103481 /nfs/dbraw/zinc/10/34/81/136103481.db2.gz WDWNYDOFFMRIIW-IUCAKERBSA-N 0 0 228.317 1.151 10 30 BDEERN CC(C)=CC(=O)C[C@H]1CN(C)CCN1C ZINC000149298532 397800874 /nfs/dbraw/zinc/80/08/74/397800874.db2.gz RZYGYZRFECGJNS-NSHDSACASA-N 0 0 210.321 1.158 10 30 BDEERN C[Si](C)(C)C#C[C@H](O)Nc1ccccn1 ZINC000584614072 398078048 /nfs/dbraw/zinc/07/80/48/398078048.db2.gz WMHVVFXHWOPVCL-NSHDSACASA-N 0 0 220.348 1.693 10 30 BDEERN CN(CC(F)F)c1snc(N)c1C#N ZINC000234291983 398102789 /nfs/dbraw/zinc/10/27/89/398102789.db2.gz UVJHGGRPPWECLI-UHFFFAOYSA-N 0 0 218.232 1.298 10 30 BDEERN COC(C)(C)CC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000230934823 398097061 /nfs/dbraw/zinc/09/70/61/398097061.db2.gz QPSSXIDNXJQRCU-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000259576052 322882632 /nfs/dbraw/zinc/88/26/32/322882632.db2.gz DYGFLRBKHQIBMP-GMTAPVOTSA-N 0 0 238.331 1.808 10 30 BDEERN C#CCNC(=O)COc1cccc2c1NCCC2 ZINC000038056246 166173623 /nfs/dbraw/zinc/17/36/23/166173623.db2.gz AXHNWUAQGNLMSJ-UHFFFAOYSA-N 0 0 244.294 1.173 10 30 BDEERN C#CCNC(=O)CSc1ccccc1N ZINC000019431594 166174827 /nfs/dbraw/zinc/17/48/27/166174827.db2.gz NPTPWWNBOIFTSZ-UHFFFAOYSA-N 0 0 220.297 1.110 10 30 BDEERN C#CCNC(=O)c1cc2cc(N)ccc2o1 ZINC000040308628 166185892 /nfs/dbraw/zinc/18/58/92/166185892.db2.gz VATQLQRMHQYDIW-UHFFFAOYSA-N 0 0 214.224 1.378 10 30 BDEERN C#CCNCC(=O)Nc1c(F)cccc1F ZINC000035159924 166187891 /nfs/dbraw/zinc/18/78/91/166187891.db2.gz ORLGOHZHRROAFN-UHFFFAOYSA-N 0 0 224.210 1.126 10 30 BDEERN C#CCN[C@](C)(C#N)CCc1ccc(O)cc1 ZINC000051962858 166192543 /nfs/dbraw/zinc/19/25/43/166192543.db2.gz HEBIUOUIIUGDPL-AWEZNQCLSA-N 0 0 228.295 1.830 10 30 BDEERN C#CCN[C@](C)(C(=O)OCC)c1cccc(O)c1 ZINC000051965232 166192775 /nfs/dbraw/zinc/19/27/75/166192775.db2.gz XJNADWNCRYYUIQ-AWEZNQCLSA-N 0 0 247.294 1.393 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])C[C@H](C)CC(C)(C)C1 ZINC000041731168 166193886 /nfs/dbraw/zinc/19/38/86/166193886.db2.gz IDBDNQOLPCCFED-ZWNOBZJWSA-N 0 0 223.316 1.879 10 30 BDEERN C#CCOc1c(OC)cc(C=O)cc1OC ZINC000008469980 166197687 /nfs/dbraw/zinc/19/76/87/166197687.db2.gz QEOIMZXUSQTDMF-UHFFFAOYSA-N 0 0 220.224 1.528 10 30 BDEERN C#CCOc1cc(CO)cc2occc21 ZINC000073739697 166197939 /nfs/dbraw/zinc/19/79/39/166197939.db2.gz KXKVFPAJBFXAIZ-UHFFFAOYSA-N 0 0 202.209 1.937 10 30 BDEERN C=CCCCN(C)C(=O)[C@@]1(OC)CCOC1 ZINC000276879413 166233212 /nfs/dbraw/zinc/23/32/12/166233212.db2.gz KERDAHBIODBKMS-GFCCVEGCSA-N 0 0 227.304 1.217 10 30 BDEERN C=CCN(CC=C)C(=O)c1n[nH]c(CCC)c1N ZINC000050322508 166332028 /nfs/dbraw/zinc/33/20/28/166332028.db2.gz DITXWAJGTXCNJU-UHFFFAOYSA-N 0 0 248.330 1.759 10 30 BDEERN C=CCN1C(=O)C(=O)c2ccc(F)cc21 ZINC000019967063 166350604 /nfs/dbraw/zinc/35/06/04/166350604.db2.gz ZKPWVUJYZKYIQR-UHFFFAOYSA-N 0 0 205.188 1.541 10 30 BDEERN C=CCN1c2ccc(C)cc2[C@H](N)C1=O ZINC000142317037 166351083 /nfs/dbraw/zinc/35/10/83/166351083.db2.gz SPXSVURFNVWAKS-NSHDSACASA-N 0 0 202.257 1.527 10 30 BDEERN C=CCNC(=O)N1CCS[C@@H](C)C1 ZINC000171726150 166376232 /nfs/dbraw/zinc/37/62/32/166376232.db2.gz SLVYHXWQDFOGDX-QMMMGPOBSA-N 0 0 200.307 1.319 10 30 BDEERN C=CCOC1=CC(=O)C(=O)c2ccccc21 ZINC000001763283 166413143 /nfs/dbraw/zinc/41/31/43/166413143.db2.gz ZNCUVIUEUCWBPS-UHFFFAOYSA-N 0 0 214.220 1.996 10 30 BDEERN CC(C)CNOC(=O)C1CCOCC1 ZINC000211947508 167010860 /nfs/dbraw/zinc/01/08/60/167010860.db2.gz XXSZKWIQXWISJB-UHFFFAOYSA-N 0 0 201.266 1.117 10 30 BDEERN CC(C)CN[C@@]1(C#N)COc2cc(O)ccc21 ZINC000037939161 167011340 /nfs/dbraw/zinc/01/13/40/167011340.db2.gz NLVXNDGIJSHPEV-ZDUSSCGKSA-N 0 0 232.283 1.749 10 30 BDEERN CC(C)NC(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000054825323 167058201 /nfs/dbraw/zinc/05/82/01/167058201.db2.gz DBSLTEOHIUDFMV-WDEREUQCSA-N 0 0 223.320 1.183 10 30 BDEERN CC(C)OCc1ccc(/C(N)=N/O)cc1 ZINC000019518332 167271558 /nfs/dbraw/zinc/27/15/58/167271558.db2.gz ZSMVTRZMIKRZTK-UHFFFAOYSA-N 0 0 208.261 1.706 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052010149 167341044 /nfs/dbraw/zinc/34/10/44/167341044.db2.gz RLCJVPKBRIBNMJ-MXWKQRLJSA-N 0 0 224.304 1.202 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CCS[C@@H](C(C)C)C1 ZINC000652438970 411243454 /nfs/dbraw/zinc/24/34/54/411243454.db2.gz PGQUUHBWLIBFJF-NXEZZACHSA-N 0 0 229.345 1.699 10 30 BDEERN C=CC[C@@H]1CCC[N@@H+]([C@@H](C=C)C(=O)[O-])C1 ZINC000656759345 411355514 /nfs/dbraw/zinc/35/55/14/411355514.db2.gz DCBHJHHNCQHPJF-MNOVXSKESA-N 0 0 209.289 1.914 10 30 BDEERN CC1(C)[C@H](Nc2nccc(C#N)n2)[C@H]2CCO[C@H]21 ZINC000297171371 168006715 /nfs/dbraw/zinc/00/67/15/168006715.db2.gz PLPWEKBHUQPVCS-GMTAPVOTSA-N 0 0 244.298 1.574 10 30 BDEERN CC1CCC(C#N)(N2CCN(C)CC2)CC1 ZINC000019935197 168149307 /nfs/dbraw/zinc/14/93/07/168149307.db2.gz BQKLPXGKNQBSCU-UHFFFAOYSA-N 0 0 221.348 1.706 10 30 BDEERN CCC(=O)ON(C(=O)CC)C(=O)CC ZINC000100159888 168249804 /nfs/dbraw/zinc/24/98/04/168249804.db2.gz JJVOMSHBWMSIIY-UHFFFAOYSA-N 0 0 201.222 1.030 10 30 BDEERN CCC(C)(C)NC(=O)CN(CCC#N)C1CC1 ZINC000042549369 168289466 /nfs/dbraw/zinc/28/94/66/168289466.db2.gz WQDHNWIUIJAELW-UHFFFAOYSA-N 0 0 237.347 1.669 10 30 BDEERN CCNC(=O)CNc1ccccc1C#N ZINC000020051276 170066530 /nfs/dbraw/zinc/06/65/30/170066530.db2.gz HUYSYUZMERPMBO-UHFFFAOYSA-N 0 0 203.245 1.106 10 30 BDEERN CCNC(=S)N/N=C(/C)c1ccc[nH]1 ZINC000056683254 170105152 /nfs/dbraw/zinc/10/51/52/170105152.db2.gz RUPFKYFNBYJOOM-GHXNOFRVSA-N 0 0 210.306 1.223 10 30 BDEERN CCNC(=S)N/N=C(\C)c1ccccn1 ZINC000006296208 170105287 /nfs/dbraw/zinc/10/52/87/170105287.db2.gz JTHKAYIQGRORJA-MDWZMJQESA-N 0 0 222.317 1.290 10 30 BDEERN CCN[C@@H](C#N)c1ccc(O)c(OC)c1 ZINC000020379724 170138145 /nfs/dbraw/zinc/13/81/45/170138145.db2.gz GMKIIRAGLFSLPL-VIFPVBQESA-N 0 0 206.245 1.575 10 30 BDEERN CCOC(=O)C(=O)Nc1cccc(C#N)c1 ZINC000020184923 170183921 /nfs/dbraw/zinc/18/39/21/170183921.db2.gz JPGKKLRGHVNHMV-UHFFFAOYSA-N 0 0 218.212 1.060 10 30 BDEERN CCOC(=O)c1c(N)[nH]c2cc(C#N)ccc21 ZINC000098178819 170288911 /nfs/dbraw/zinc/28/89/11/170288911.db2.gz QJDUXSLZYACSNS-UHFFFAOYSA-N 0 0 229.239 1.798 10 30 BDEERN CCOC(=O)c1ccc(N/C=N/O)cc1 ZINC000095924167 170296156 /nfs/dbraw/zinc/29/61/56/170296156.db2.gz YOSOLMZKLHMYGN-UHFFFAOYSA-N 0 0 208.217 1.693 10 30 BDEERN CCOC(=O)c1ccc(N(C)[C@@H](C)CC#N)nc1 ZINC000063096140 170296502 /nfs/dbraw/zinc/29/65/02/170296502.db2.gz DDRFGHPZTWSEEV-JTQLQIEISA-N 0 0 247.298 1.997 10 30 BDEERN CCOCC(=O)Nc1ccc(C#CCO)cc1C ZINC000037549148 170347828 /nfs/dbraw/zinc/34/78/28/170347828.db2.gz WBRBBNMOQMELCQ-UHFFFAOYSA-N 0 0 247.294 1.314 10 30 BDEERN CCOc1cc(CO)ccc1OCC#N ZINC000020031514 170523363 /nfs/dbraw/zinc/52/33/63/170523363.db2.gz KXIUHSHNGWIGCC-UHFFFAOYSA-N 0 0 207.229 1.480 10 30 BDEERN CCOc1ccccc1OC[C@H](N)C#N ZINC000019665851 170596521 /nfs/dbraw/zinc/59/65/21/170596521.db2.gz LLJSAEHONAXKIL-SECBINFHSA-N 0 0 206.245 1.315 10 30 BDEERN CCOc1nn2c(cccc2C)c1C#N ZINC000034140029 170606411 /nfs/dbraw/zinc/60/64/11/170606411.db2.gz LYLCFDRELOUBFR-UHFFFAOYSA-N 0 0 201.229 1.913 10 30 BDEERN CC[C@@H](C)[C@H](Nc1cccc(C#N)n1)C(N)=O ZINC000301864304 170797635 /nfs/dbraw/zinc/79/76/35/170797635.db2.gz USVOZKBGCSBROM-KCJUWKMLSA-N 0 0 232.287 1.265 10 30 BDEERN CC[C@@H](CC#N)N(CC(=O)OC)C(C)C ZINC000050063739 170811165 /nfs/dbraw/zinc/81/11/65/170811165.db2.gz LKSFORNSEIUQJX-JTQLQIEISA-N 0 0 212.293 1.562 10 30 BDEERN CC[C@@H](CC#N)NC(=O)c1csc(N)n1 ZINC000055189354 170811806 /nfs/dbraw/zinc/81/18/06/170811806.db2.gz BRGKOTIJZSUNMK-LURJTMIESA-N 0 0 224.289 1.147 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H](C)c1ccncc1 ZINC000044822787 171218437 /nfs/dbraw/zinc/21/84/37/171218437.db2.gz YYMJSLCJZINJSI-VHSXEESVSA-N 0 0 217.272 1.809 10 30 BDEERN CC[C@H](C)N(C)c1c(C#N)c(C)nn1C ZINC000104325541 171309146 /nfs/dbraw/zinc/30/91/46/171309146.db2.gz NUYOIYJCKVARTK-QMMMGPOBSA-N 0 0 206.293 1.835 10 30 BDEERN CCc1ccc(OCC/C(N)=N/O)cc1 ZINC000019473784 171826931 /nfs/dbraw/zinc/82/69/31/171826931.db2.gz KTHHJBHPGQWGME-UHFFFAOYSA-N 0 0 208.261 1.764 10 30 BDEERN CN(C)C(=O)CCNc1cccc(C#N)c1 ZINC000037897847 172361177 /nfs/dbraw/zinc/36/11/77/172361177.db2.gz BUIZGDQKQASIBR-UHFFFAOYSA-N 0 0 217.272 1.448 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1c1ccc(C#N)cn1 ZINC000042848156 172386319 /nfs/dbraw/zinc/38/63/19/172386319.db2.gz ZBNBGTLYEYIREM-LLVKDONJSA-N 0 0 244.298 1.010 10 30 BDEERN CN(C)c1ccc([C@@](C)(C#N)NCCO)cc1 ZINC000053708135 172560340 /nfs/dbraw/zinc/56/03/40/172560340.db2.gz KTAJUGABBKIBMR-CYBMUJFWSA-N 0 0 233.315 1.073 10 30 BDEERN CN(CCC#N)c1nc2ccccn2c1C=O ZINC000035433147 172666263 /nfs/dbraw/zinc/66/62/63/172666263.db2.gz BRWKKBIGRTWYKI-UHFFFAOYSA-N 0 0 228.255 1.497 10 30 BDEERN CN1CCN([C@H](C#N)c2cccs2)CC1 ZINC000019933892 173094205 /nfs/dbraw/zinc/09/42/05/173094205.db2.gz NSNYAYMQDLBOQI-SNVBAGLBSA-N 0 0 221.329 1.560 10 30 BDEERN CN1CCc2cc([C@H](C#N)NC3CC3)ccc21 ZINC000050287433 173171646 /nfs/dbraw/zinc/17/16/46/173171646.db2.gz MINSUJBIGMECQC-ZDUSSCGKSA-N 0 0 227.311 1.996 10 30 BDEERN CNC(=O)[C@H](C#N)C(=S)Nc1ccccc1 ZINC000022130358 173300755 /nfs/dbraw/zinc/30/07/55/173300755.db2.gz FVNBCDOAVPWOKH-VIFPVBQESA-N 0 0 233.296 1.312 10 30 BDEERN CNC(=O)[C@H](C)Nc1ccccc1C#N ZINC000020308331 173304200 /nfs/dbraw/zinc/30/42/00/173304200.db2.gz PLRAORURUTZDRS-QMMMGPOBSA-N 0 0 203.245 1.105 10 30 BDEERN CNC(=O)c1cc(N(CCC#N)C(C)C)ccn1 ZINC000042530841 173309573 /nfs/dbraw/zinc/30/95/73/173309573.db2.gz IIWUFJUJWIMQDI-UHFFFAOYSA-N 0 0 246.314 1.570 10 30 BDEERN COC(=O)Cn1ccc2cc(C#N)ccc21 ZINC000020220552 173647551 /nfs/dbraw/zinc/64/75/51/173647551.db2.gz NVRYLWKPQFQYDB-UHFFFAOYSA-N 0 0 214.224 1.686 10 30 BDEERN COC(=O)Nc1cc(C#CCCO)ccc1C ZINC000037551922 173661792 /nfs/dbraw/zinc/66/17/92/173661792.db2.gz DVYWDEYRDGWEGR-UHFFFAOYSA-N 0 0 233.267 1.907 10 30 BDEERN COCCN([C@@H](C)COC)[C@@H]1CCC[C@@H]1C#N ZINC000042607442 174302486 /nfs/dbraw/zinc/30/24/86/174302486.db2.gz IKOXGEADHCFHCN-YNEHKIRRSA-N 0 0 240.347 1.662 10 30 BDEERN COCCN[C@H](C#N)c1ccc(N(C)C)cc1 ZINC000020174616 174339303 /nfs/dbraw/zinc/33/93/03/174339303.db2.gz OTTOTBAMLWJODU-CYBMUJFWSA-N 0 0 233.315 1.553 10 30 BDEERN COCCN[C@H](C#N)c1ccc(F)cc1 ZINC000019988863 174339372 /nfs/dbraw/zinc/33/93/72/174339372.db2.gz CAPJTZLUKMWMDP-LLVKDONJSA-N 0 0 208.236 1.626 10 30 BDEERN COCCOCc1ccc(F)c(C#CCO)c1 ZINC000049620916 174364218 /nfs/dbraw/zinc/36/42/18/174364218.db2.gz MOCXPEZHCPHZTK-UHFFFAOYSA-N 0 0 238.258 1.333 10 30 BDEERN COCCOc1ccc(/C(C)=N/O)cc1OC ZINC000100376471 174367531 /nfs/dbraw/zinc/36/75/31/174367531.db2.gz PLRRKXIAYZAXDU-UKTHLTGXSA-N 0 0 239.271 1.919 10 30 BDEERN COc1cc2c(cc1OC)CN([C@@H](C)C#N)CC2 ZINC000047916562 175024279 /nfs/dbraw/zinc/02/42/79/175024279.db2.gz DLOQEQODNMZCBQ-JTQLQIEISA-N 0 0 246.310 1.974 10 30 BDEERN COc1ccc(C#CCCO)cc1NC(C)=O ZINC000049589709 175051100 /nfs/dbraw/zinc/05/11/00/175051100.db2.gz XCLHTEJENJHNIA-UHFFFAOYSA-N 0 0 233.267 1.388 10 30 BDEERN COc1ccc(CN[C@H]2CCC[C@H]2C#N)cn1 ZINC000062070623 175112463 /nfs/dbraw/zinc/11/24/63/175112463.db2.gz QUPIYTZGYCQSKD-RYUDHWBXSA-N 0 0 231.299 1.872 10 30 BDEERN COc1ccc(OCCN[C@@H](C)C#N)cc1 ZINC000020177596 175172263 /nfs/dbraw/zinc/17/22/63/175172263.db2.gz DVDDWFIMAHSGHB-JTQLQIEISA-N 0 0 220.272 1.576 10 30 BDEERN COc1cccc(OCCCC/C(N)=N/O)c1 ZINC000049580428 175283604 /nfs/dbraw/zinc/28/36/04/175283604.db2.gz WCQFPUQFBDLIOA-UHFFFAOYSA-N 0 0 238.287 1.991 10 30 BDEERN COc1cccc2occ(C#N)c(=O)c12 ZINC000036150102 175308473 /nfs/dbraw/zinc/30/84/73/175308473.db2.gz NRRNFKUUOBLAQS-UHFFFAOYSA-N 0 0 201.181 1.673 10 30 BDEERN CS(=O)(=O)c1c(F)c(F)ccc1C#N ZINC000075927396 175436751 /nfs/dbraw/zinc/43/67/51/175436751.db2.gz OSVQIPIZQZIPSN-UHFFFAOYSA-N 0 0 217.196 1.240 10 30 BDEERN CSCC(=O)NCc1ccccc1C#CCO ZINC000049587936 175460271 /nfs/dbraw/zinc/46/02/71/175460271.db2.gz XRJVXUFFOABYAI-UHFFFAOYSA-N 0 0 249.335 1.010 10 30 BDEERN CSCC[C@H](C#N)NCC(F)(F)F ZINC000037971252 175504815 /nfs/dbraw/zinc/50/48/15/175504815.db2.gz JUTVONQODILLOK-ZCFIWIBFSA-N 0 0 212.240 1.784 10 30 BDEERN CSC[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000034455717 175514667 /nfs/dbraw/zinc/51/46/67/175514667.db2.gz UJTIBUBQPFDIPR-SSDOTTSWSA-N 0 0 219.306 1.442 10 30 BDEERN C[C@@H](Nc1ccc(C#N)nn1)[C@@H]1CCCO1 ZINC000301840152 175930195 /nfs/dbraw/zinc/93/01/95/175930195.db2.gz OQWKQVJHSREGKO-SCZZXKLOSA-N 0 0 218.260 1.328 10 30 BDEERN C[C@@H]1CC(=O)N(c2ccccc2OCC#N)C1=O ZINC000038051900 176049538 /nfs/dbraw/zinc/04/95/38/176049538.db2.gz BMNQVMRWBPWPBS-SECBINFHSA-N 0 0 244.250 1.488 10 30 BDEERN C[C@@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@@H](C)O1 ZINC000175077465 176259899 /nfs/dbraw/zinc/25/98/99/176259899.db2.gz XTVYUXHDSJGKQY-RKDXNWHRSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1ccnc(C#N)c1 ZINC000193124002 176404129 /nfs/dbraw/zinc/40/41/29/176404129.db2.gz JTQYGTKCDINIGD-XCBNKYQSSA-N 0 0 201.229 1.091 10 30 BDEERN C[C@H](C#N)CN(C)c1cc2c(cc1N)CC(=O)N2 ZINC000042455208 176553120 /nfs/dbraw/zinc/55/31/20/176553120.db2.gz SPRFNYKXSVCCKZ-MRVPVSSYSA-N 0 0 244.298 1.359 10 30 BDEERN C[C@H](C#N)N(C)Cc1ccccc1[N+](=O)[O-] ZINC000045143950 176554766 /nfs/dbraw/zinc/55/47/66/176554766.db2.gz AUKGOGCRVMFSIE-SECBINFHSA-N 0 0 219.244 1.939 10 30 BDEERN C[C@H](C/C(N)=N/O)NC(=O)CC1CCCCC1 ZINC000050389029 176591321 /nfs/dbraw/zinc/59/13/21/176591321.db2.gz NQJUNRHLKUFUGM-SECBINFHSA-N 0 0 241.335 1.598 10 30 BDEERN C[C@H](c1cnn(C)c1)N(C)c1cnc(C#N)cn1 ZINC000129157795 177052621 /nfs/dbraw/zinc/05/26/21/177052621.db2.gz ASESUSUFLBJBJV-SECBINFHSA-N 0 0 242.286 1.279 10 30 BDEERN C[C@H]1CC(=O)N(CCOc2ccccc2C#N)C1 ZINC000062816736 177061936 /nfs/dbraw/zinc/06/19/36/177061936.db2.gz JDDIOUCRJJBSCN-NSHDSACASA-N 0 0 244.294 1.805 10 30 BDEERN C[C@H]1CCCN1c1ccc(/C(N)=N/O)cc1F ZINC000037910970 177111433 /nfs/dbraw/zinc/11/14/33/177111433.db2.gz GJEVNQTXZKTKGN-QMMMGPOBSA-N 0 0 237.278 1.909 10 30 BDEERN C[C@H]1CN(C(=O)c2ccc(C#N)o2)C[C@H](C)O1 ZINC000335072221 177226843 /nfs/dbraw/zinc/22/68/43/177226843.db2.gz RXRYEIIDFPFLJJ-IUCAKERBSA-N 0 0 234.255 1.401 10 30 BDEERN C[C@H]1CN(C[C@H](C#N)CCC#N)CCS1 ZINC000112560409 177257757 /nfs/dbraw/zinc/25/77/57/177257757.db2.gz XNQULLNPQXGSPQ-QWRGUYRKSA-N 0 0 223.345 1.867 10 30 BDEERN C[C@H]1CN(Cc2ccc(C#N)o2)C[C@H](C)O1 ZINC000127044828 177262189 /nfs/dbraw/zinc/26/21/89/177262189.db2.gz HRWOUPWDMFHNGH-UWVGGRQHSA-N 0 0 220.272 1.760 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccnc(C#N)c1 ZINC000193330474 177298232 /nfs/dbraw/zinc/29/82/32/177298232.db2.gz XJUQEORJNOLLQK-AOOOYVTPSA-N 0 0 245.282 1.203 10 30 BDEERN N#Cc1cncc(N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000401450218 226357052 /nfs/dbraw/zinc/35/70/52/226357052.db2.gz KWDHKFNKONHMPS-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN Cc1cc(N2C[C@@H](C)O[C@H](C)C2)c(C#N)cn1 ZINC000399509898 267341313 /nfs/dbraw/zinc/34/13/13/267341313.db2.gz LETDPWHRRHVHMB-GHMZBOCLSA-N 0 0 231.299 1.875 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1cc(C#N)ccn1 ZINC000134559074 325365130 /nfs/dbraw/zinc/36/51/30/325365130.db2.gz LWRXYFMSWWTYDB-WCBMZHEXSA-N 0 0 203.245 1.543 10 30 BDEERN Cc1ccnc(NCC2CC(O)C2)c1C#N ZINC000135083657 325392423 /nfs/dbraw/zinc/39/24/23/325392423.db2.gz YZLUIWDXLHERTN-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN C=CCNC(=O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000153280278 325935760 /nfs/dbraw/zinc/93/57/60/325935760.db2.gz DZVSGCPGYIXYAF-LLVKDONJSA-N 0 0 234.303 1.832 10 30 BDEERN Cc1cc(F)cc2c1ccnc2C(N)=NO ZINC000521401519 488182359 /nfs/dbraw/zinc/18/23/59/488182359.db2.gz VHWVTCZOSLKBCC-UHFFFAOYSA-N 0 0 219.219 1.777 10 30 BDEERN C=CCN(CC=C)CC(=O)c1cncs1 ZINC000218657784 490222105 /nfs/dbraw/zinc/22/21/05/490222105.db2.gz AEJWPNRUGCXUSH-UHFFFAOYSA-N 0 0 222.313 2.000 10 30 BDEERN C=C[C@H](C)NC(=S)NCCC[C@H](C)O ZINC000757134895 582513174 /nfs/dbraw/zinc/51/31/74/582513174.db2.gz PZUOPLDAIMYNMM-IUCAKERBSA-N 0 0 216.350 1.186 10 30 BDEERN COC(=O)c1cnc([C@H](C)S)s1 ZINC000757164247 582546021 /nfs/dbraw/zinc/54/60/21/582546021.db2.gz YOIMWMFSMWGPAN-BYPYZUCNSA-N 0 0 203.288 1.921 10 30 BDEERN CC[C@@H](CO)Nc1cc(C)nc(C)c1C#N ZINC000087975414 517766714 /nfs/dbraw/zinc/76/67/14/517766714.db2.gz VWTWIIHVOCPMTP-JTQLQIEISA-N 0 0 219.288 1.753 10 30 BDEERN C/C(=N\O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000253388103 518467971 /nfs/dbraw/zinc/46/79/71/518467971.db2.gz IWIZFKYKTAKHKQ-MDWZMJQESA-N 0 0 232.239 1.538 10 30 BDEERN C=C(Cl)CN1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000175588810 534442004 /nfs/dbraw/zinc/44/20/04/534442004.db2.gz HOIBAHJZSKFVQF-PWSUYJOCSA-N 0 0 244.766 1.391 10 30 BDEERN CCOC(=O)/C=C/c1ccc(C#N)cn1 ZINC000253388049 520401002 /nfs/dbraw/zinc/40/10/02/520401002.db2.gz AMFWMFATXJKTOK-AATRIKPKSA-N 0 0 202.213 1.530 10 30 BDEERN COC(=O)COc1ccc(/C(C)=N\O)cc1 ZINC000101966962 523220735 /nfs/dbraw/zinc/22/07/35/523220735.db2.gz LJNILCOUYGLIOE-WQLSENKSSA-N 0 0 223.228 1.437 10 30 BDEERN C=CCN(CCO)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000078428889 534832797 /nfs/dbraw/zinc/83/27/97/534832797.db2.gz UGBINBJDBHXKPM-UHFFFAOYSA-N 0 0 247.254 1.451 10 30 BDEERN C[C@H](NC(=O)OC(C)(C)C)[C@@]1(C)CO1 ZINC000072207791 525125019 /nfs/dbraw/zinc/12/50/19/525125019.db2.gz CAOPVAKDLCTTOX-OIBJUYFYSA-N 0 0 201.266 1.689 10 30 BDEERN C=CCN1CCNC(=O)[C@H]1c1ccc(F)cc1C ZINC000184721692 534849207 /nfs/dbraw/zinc/84/92/07/534849207.db2.gz HMCXJHRACDUJMW-CYBMUJFWSA-N 0 0 248.301 1.793 10 30 BDEERN O=C(OCc1ccccc1)N1CCC(=NO)C1 ZINC000255004164 526427028 /nfs/dbraw/zinc/42/70/28/526427028.db2.gz RIOZHEJEIUVOTK-UHFFFAOYSA-N 0 0 234.255 1.859 10 30 BDEERN N#CC1(c2cnccn2)CCC(=O)CC1 ZINC000145391830 526438641 /nfs/dbraw/zinc/43/86/41/526438641.db2.gz AHHOCSMWLFKYIY-UHFFFAOYSA-N 0 0 201.229 1.381 10 30 BDEERN CCCCOC[C@H](O)CN(CC)C[C@H](C)C#N ZINC000248653794 535316032 /nfs/dbraw/zinc/31/60/32/535316032.db2.gz OTVQQPPUFWUKNT-CHWSQXEVSA-N 0 0 242.363 1.646 10 30 BDEERN CC[C@](C)(OC)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000300553585 535865232 /nfs/dbraw/zinc/86/52/32/535865232.db2.gz GLPWRNCIYJILNH-NHCYSSNCSA-N 0 0 224.304 1.610 10 30 BDEERN CN[C@H](C#N)CCN1CCCc2ccccc21 ZINC000062369220 536378532 /nfs/dbraw/zinc/37/85/32/536378532.db2.gz ITCKUJBRBHDFFH-ZDUSSCGKSA-N 0 0 229.327 1.941 10 30 BDEERN COC(=O)c1sc(NCC#N)nc1Cl ZINC000302274980 536872555 /nfs/dbraw/zinc/87/25/55/536872555.db2.gz HUOXSPXNRFTHIB-UHFFFAOYSA-N 0 0 231.664 1.519 10 30 BDEERN COc1ccccc1N1CCN([C@H](C)C#N)CC1 ZINC000047864547 537069986 /nfs/dbraw/zinc/06/99/86/537069986.db2.gz PVEBQVQXJHLGKK-GFCCVEGCSA-N 0 0 245.326 1.729 10 30 BDEERN C=C[C@@H](O)c1cc2c(c(OC)c1)OCO2 ZINC000014818165 560098936 /nfs/dbraw/zinc/09/89/36/560098936.db2.gz LCVLPWQYHIJWCD-MRVPVSSYSA-N 0 0 208.213 1.643 10 30 endogenous,in-man BDEERN C=C[C@@H](C)NC(=S)N[C@@H](CC)COC ZINC000757134182 582510660 /nfs/dbraw/zinc/51/06/60/582510660.db2.gz LGTDQIBNRYENMZ-BDAKNGLRSA-N 0 0 216.350 1.450 10 30 BDEERN C=C[C@H](C)N1C(=S)N[C@@H](C(C)C)C1=O ZINC000757134831 582513040 /nfs/dbraw/zinc/51/30/40/582513040.db2.gz PNBIVVWNZDLXDH-YUMQZZPRSA-N 0 0 212.318 1.302 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@@H](C)CCCO ZINC000757135010 582514292 /nfs/dbraw/zinc/51/42/92/582514292.db2.gz QXKWRLUVXVZOFY-IUCAKERBSA-N 0 0 216.350 1.186 10 30 BDEERN C[C@@H](S)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000757163333 582544717 /nfs/dbraw/zinc/54/47/17/582544717.db2.gz ODELRUQVMNXWHL-BDAKNGLRSA-N 0 0 247.360 1.941 10 30 BDEERN C#C[C@@H](Nc1cc[nH+]cc1C(=O)[O-])C(C)C ZINC000300990183 582601932 /nfs/dbraw/zinc/60/19/32/582601932.db2.gz VMABORBJDSCWRL-SNVBAGLBSA-N 0 0 218.256 1.850 10 30 BDEERN C[C@H](C#N)N1c2ccc(N)cc2CC1=O ZINC000258722725 582746519 /nfs/dbraw/zinc/74/65/19/582746519.db2.gz GKCCNNMOJSIHGE-SSDOTTSWSA-N 0 0 201.229 1.070 10 30 BDEERN CS(=O)(=O)C1(c2cccc(C#N)c2)CC1 ZINC000260563334 582881085 /nfs/dbraw/zinc/88/10/85/582881085.db2.gz VZZIOISHQMPDSG-UHFFFAOYSA-N 0 0 221.281 1.592 10 30 BDEERN Cn1ccc2cc(NCC#CCO)ccc21 ZINC000757126383 586426274 /nfs/dbraw/zinc/42/62/74/586426274.db2.gz FLVZQEKQRPLPNM-UHFFFAOYSA-N 0 0 214.268 1.586 10 30 BDEERN CC(C)[C@H](C#N)OC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124061450 589920190 /nfs/dbraw/zinc/92/01/90/589920190.db2.gz OZERNKNYFRNUIZ-BBBLOLIVSA-N 0 0 211.261 1.645 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)OCC2(CC#N)CC2)O1 ZINC000125396422 590163134 /nfs/dbraw/zinc/16/31/34/590163134.db2.gz PVHSQLAZBRMGRN-ZJUUUORDSA-N 0 0 223.272 1.791 10 30 BDEERN C[C@@]1(Nc2ccnc(C#N)c2)CCCOC1 ZINC000235394860 635576334 /nfs/dbraw/zinc/57/63/34/635576334.db2.gz ITUBCPSGHJNSSE-GFCCVEGCSA-N 0 0 217.272 1.934 10 30 BDEERN Cc1nc(C#N)cc(N2C[C@@H](C)O[C@H](C)C2)n1 ZINC000308361672 631306447 /nfs/dbraw/zinc/30/64/47/631306447.db2.gz DZLHYHDBMFGVOK-RKDXNWHRSA-N 0 0 232.287 1.270 10 30 BDEERN COC1CC(Nc2ccc(C)c(C#N)n2)C1 ZINC000309533827 632476938 /nfs/dbraw/zinc/47/69/38/632476938.db2.gz DTGSEFKSTJGUIF-UHFFFAOYSA-N 0 0 217.272 1.851 10 30 BDEERN COC1CC(Nc2cc(C)nc(C#N)c2)C1 ZINC000309586850 632546735 /nfs/dbraw/zinc/54/67/35/632546735.db2.gz SCUQUYDNYMYSCL-UHFFFAOYSA-N 0 0 217.272 1.851 10 30 BDEERN CC[C@@H](CC#N)NC(=O)N1CCCCC1 ZINC000091969232 632749002 /nfs/dbraw/zinc/74/90/02/632749002.db2.gz XAZNVHJJOUKQKS-JTQLQIEISA-N 0 0 209.293 1.874 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000236541823 632967775 /nfs/dbraw/zinc/96/77/75/632967775.db2.gz GJDAFIMFHMNXON-CHWSQXEVSA-N 0 0 237.343 1.990 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-] ZINC000040350672 633240001 /nfs/dbraw/zinc/24/00/01/633240001.db2.gz PHXOFMBZAFZIBL-ZCFIWIBFSA-N 0 0 237.190 1.376 10 30 BDEERN C#CCN(C)c1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000166409576 636127340 /nfs/dbraw/zinc/12/73/40/636127340.db2.gz DHGKICKCMODSDO-UHFFFAOYSA-N 0 0 204.229 1.158 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000309282825 633883331 /nfs/dbraw/zinc/88/33/31/633883331.db2.gz NRPBIGVBWUDXBT-VXNVDRBHSA-N 0 0 218.260 1.413 10 30 BDEERN C[C@@H](O)[C@H](C)NC(=O)Nc1ccc(C#N)cc1 ZINC000348138872 638492690 /nfs/dbraw/zinc/49/26/90/638492690.db2.gz LHCXDCJGGGDVKY-DTWKUNHWSA-N 0 0 233.271 1.449 10 30 BDEERN C#CC[C@@H](C)Nc1cncc(C(=O)OC)n1 ZINC000163921473 640425508 /nfs/dbraw/zinc/42/55/08/640425508.db2.gz HZHVOOHETYHXIP-MRVPVSSYSA-N 0 0 219.244 1.087 10 30 BDEERN C#CCOCCC(=O)O[C@H](C)C1CCOCC1 ZINC000166972365 640692053 /nfs/dbraw/zinc/69/20/53/640692053.db2.gz FWKVAMFKYROKQP-LLVKDONJSA-N 0 0 240.299 1.385 10 30 BDEERN C#CC[C@H](C)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000228976197 640908790 /nfs/dbraw/zinc/90/87/90/640908790.db2.gz WSVGQJUJIBVMLK-QMMMGPOBSA-N 0 0 218.256 1.912 10 30 BDEERN C[C@@H]1CCN1c1ccc(C=O)cc1C#N ZINC000675063905 640960887 /nfs/dbraw/zinc/96/08/87/640960887.db2.gz STXQSSXQCFQPMH-SECBINFHSA-N 0 0 200.241 1.969 10 30 BDEERN C=C(Cl)CN1CCN(C[C@@H](O)CC)CC1 ZINC000174094984 641240648 /nfs/dbraw/zinc/24/06/48/641240648.db2.gz BDSJPRRSODQKDN-NSHDSACASA-N 0 0 232.755 1.127 10 30 BDEERN C#C[C@H](OC(=O)[C@H]1CC[C@@H](C)O1)C1CC1 ZINC000152403116 641568902 /nfs/dbraw/zinc/56/89/02/641568902.db2.gz JXOMRGZPJNZJJJ-DVVUODLYSA-N 0 0 208.257 1.509 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000255113054 642440777 /nfs/dbraw/zinc/44/07/77/642440777.db2.gz JAMXNJZRHQMDQB-AZVKUDOFSA-N 0 0 244.250 1.457 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccccc1 ZINC000068925588 642811043 /nfs/dbraw/zinc/81/10/43/642811043.db2.gz CZZPSYPIXGMUML-QROSGCPLSA-N 0 0 200.241 1.728 10 30 BDEERN Cc1nn(CC2CC2)cc1COS(C)(=O)=O ZINC000757196727 643368830 /nfs/dbraw/zinc/36/88/30/643368830.db2.gz WJJDPXHQVBKRLN-UHFFFAOYSA-N 0 0 244.316 1.078 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)N(CC)CC#N ZINC000234075725 643425822 /nfs/dbraw/zinc/42/58/22/643425822.db2.gz SSBQQSHWKNPKCV-VHSXEESVSA-N 0 0 210.277 1.174 10 30 BDEERN C=C(Br)CN1CCn2ccnc2C1 ZINC000307487064 643488545 /nfs/dbraw/zinc/48/85/45/643488545.db2.gz CGBUXIOVMJKAPA-UHFFFAOYSA-N 0 0 242.120 1.607 10 30 BDEERN C[C@@H]1COC[C@H](C)N1Cc1ccc(C#N)o1 ZINC000093606937 644696672 /nfs/dbraw/zinc/69/66/72/644696672.db2.gz GFVDZMKQWNNERK-AOOOYVTPSA-N 0 0 220.272 1.760 10 30 BDEERN NC(=S)NN=Cc1cccc(C(F)(F)F)c1 ZINC000252447111 644850397 /nfs/dbraw/zinc/85/03/97/644850397.db2.gz GDIMOASDCOFPTD-UHFFFAOYSA-N 0 0 247.245 1.873 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)C(F)F ZINC000725615000 711666994 /nfs/dbraw/zinc/66/69/94/711666994.db2.gz XBJYFKLRSSXKOG-RNFRBKRXSA-N 0 0 202.204 1.450 10 30 BDEERN C#C[C@H](CC)Nc1nc(C(=O)OCC)co1 ZINC000229995667 711840070 /nfs/dbraw/zinc/84/00/70/711840070.db2.gz VTJNXAGGESVWAF-MRVPVSSYSA-N 0 0 222.244 1.675 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@H]1CC(C)(C)CO1 ZINC000717059016 712626119 /nfs/dbraw/zinc/62/61/19/712626119.db2.gz UJLPPILJUPUVHI-BDAKNGLRSA-N 0 0 210.277 1.220 10 30 BDEERN N#CCCNC(=O)N1CC2(CCC2)[C@H]2COC[C@H]21 ZINC000334705010 711718495 /nfs/dbraw/zinc/71/84/95/711718495.db2.gz ZPYJJSUSEFFNGG-WDEREUQCSA-N 0 0 249.314 1.111 10 30 BDEERN N#CCCNC(=O)N1CC2(CCC2)[C@@H]2COC[C@H]21 ZINC000334705006 711718676 /nfs/dbraw/zinc/71/86/76/711718676.db2.gz ZPYJJSUSEFFNGG-GHMZBOCLSA-N 0 0 249.314 1.111 10 30 BDEERN Cc1cc(OCC(=O)N[C@@H]2CCC[C@H]2C#N)no1 ZINC000701331945 712020393 /nfs/dbraw/zinc/02/03/93/712020393.db2.gz QHTGYIUZLZKKGH-VHSXEESVSA-N 0 0 249.270 1.170 10 30 BDEERN CCCCCCCC(=O)N[C@@H](CC)C(N)=O ZINC000379230328 712370909 /nfs/dbraw/zinc/37/09/09/712370909.db2.gz OMBKLUBVACRIGR-JTQLQIEISA-N 0 0 228.336 1.727 10 30 BDEERN C[C@@H](Nc1ccc(F)cc1C#N)c1cn(C)nn1 ZINC000715846762 712535982 /nfs/dbraw/zinc/53/59/82/712535982.db2.gz XSYABDPSMDMRJJ-MRVPVSSYSA-N 0 0 245.261 1.999 10 30 BDEERN C[C@H](Nc1ccc(C#N)cc1)c1cn(C)nn1 ZINC000715854612 712536449 /nfs/dbraw/zinc/53/64/49/712536449.db2.gz NBLYNGXTNSSKSK-VIFPVBQESA-N 0 0 227.271 1.860 10 30 BDEERN CC(C)[C@H](C)NC(=O)c1cccc(C#CCO)c1 ZINC000037568049 712666086 /nfs/dbraw/zinc/66/60/86/712666086.db2.gz ZFFLDFKZNKKKJZ-LBPRGKRZSA-N 0 0 245.322 1.805 10 30 BDEERN Cc1ccnc(N[C@H](C)c2cn(C)nn2)c1C#N ZINC000720595551 712856294 /nfs/dbraw/zinc/85/62/94/712856294.db2.gz MACVJANPUKNNTR-SECBINFHSA-N 0 0 242.286 1.563 10 30 BDEERN C#CC[N@H+](CC1CC1)[C@@H](CC(C)C)C(=O)[O-] ZINC000695155988 976785102 /nfs/dbraw/zinc/78/51/02/976785102.db2.gz UZADVEFNWBCVMP-LBPRGKRZSA-N 0 0 223.316 1.831 10 30 BDEERN C=CC[C@H](C)[NH2+]C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715019975 977688755 /nfs/dbraw/zinc/68/87/55/977688755.db2.gz WIZNSMWGIOAPQO-RNJXMRFFSA-N 0 0 219.231 1.507 10 30 BDEERN C=C[C@H](CO)[NH2+]Cc1cc(C(=O)[O-])cs1 ZINC000717438553 977900100 /nfs/dbraw/zinc/90/01/00/977900100.db2.gz ZDROFFMKCFJNPI-MRVPVSSYSA-N 0 0 227.285 1.083 10 30 BDEERN C[C@H](C#N)OCC[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000385548638 951283789 /nfs/dbraw/zinc/28/37/89/951283789.db2.gz PBJFGPPTYNPZSF-PWSUYJOCSA-N 0 0 248.282 1.331 10 30 BDEERN C#CC[N@@H+](CCCCCF)CC(=O)[O-] ZINC000393691699 951438940 /nfs/dbraw/zinc/43/89/40/951438940.db2.gz TYJOONHFPQEQGX-UHFFFAOYSA-N 0 0 201.241 1.146 10 30 BDEERN C=CC[N@H+](CCOC)CCC(C)(C)C(=O)[O-] ZINC000382474359 971815043 /nfs/dbraw/zinc/81/50/43/971815043.db2.gz GDMWYAQJWKOXMO-UHFFFAOYSA-N 0 0 229.320 1.622 10 30 BDEERN C#C[C@](C)(CC)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000384198616 971916373 /nfs/dbraw/zinc/91/63/73/971916373.db2.gz ZJZSHAFBHVEYPP-GFCCVEGCSA-N 0 0 221.256 1.869 10 30 BDEERN C[C@H]1CC[N@H+](CCOCCC#N)[C@@H](C(=O)[O-])C1 ZINC000385333944 971996372 /nfs/dbraw/zinc/99/63/72/971996372.db2.gz VMGIHBZFVNRWJV-WDEREUQCSA-N 0 0 240.303 1.102 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])CC1(C(C)C)CC1 ZINC000687535111 954618021 /nfs/dbraw/zinc/61/80/21/954618021.db2.gz BIKYKEGOTBDKLL-UHFFFAOYSA-N 0 0 209.289 1.442 10 30 BDEERN CC1(C(=O)[O-])CC[NH+](CC2(C#N)CC2)CC1 ZINC000691553138 954686963 /nfs/dbraw/zinc/68/69/63/954686963.db2.gz LABQFSMKVYKWFJ-UHFFFAOYSA-N 0 0 222.288 1.477 10 30 BDEERN C[C@@H](C[N@H+](C)Cc1cncc(C#N)c1)C(=O)[O-] ZINC000721596689 955188965 /nfs/dbraw/zinc/18/89/65/955188965.db2.gz CIKCJTKHTJXZBB-VIFPVBQESA-N 0 0 233.271 1.106 10 30 BDEERN C=CCOCCC[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000691810685 976383760 /nfs/dbraw/zinc/38/37/60/976383760.db2.gz FOYBVLDWTHNZDM-UHFFFAOYSA-N 0 0 240.259 1.055 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(OC2CCC2)CC1 ZINC000691841853 976385258 /nfs/dbraw/zinc/38/52/58/976385258.db2.gz YHXRDUJAFSVITE-LBPRGKRZSA-N 0 0 239.315 1.659 10 30 BDEERN C[N@H+](Cc1ccccc1C#N)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693040243 976577507 /nfs/dbraw/zinc/57/75/07/976577507.db2.gz ADNFTEPECQHJHG-BETUJISGSA-N 0 0 244.294 1.853 10 30 BDEERN C=C[C@@H]([NH2+]C1CCC2(CC2)CC1)C(=O)[O-] ZINC000695667961 976800239 /nfs/dbraw/zinc/80/02/39/976800239.db2.gz WCDUBOMHAHFUGV-SNVBAGLBSA-N 0 0 209.289 1.938 10 30 BDEERN C=C[C@@H]([NH2+]CCC1(F)CCC1)C(=O)[O-] ZINC000702433240 977084854 /nfs/dbraw/zinc/08/48/54/977084854.db2.gz VTVGLKQDOWEDKN-MRVPVSSYSA-N 0 0 201.241 1.498 10 30 BDEERN C=C[C@H]([NH2+]CC[C@H]1CCSC1)C(=O)[O-] ZINC000704898018 977265359 /nfs/dbraw/zinc/26/53/59/977265359.db2.gz SJUPGKQSMZAUDW-IUCAKERBSA-N 0 0 215.318 1.358 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC)CC1 ZINC000709362728 977456968 /nfs/dbraw/zinc/45/69/68/977456968.db2.gz ZNLIAAHAJVYVIA-UWVGGRQHSA-N 0 0 213.277 1.127 10 30 BDEERN C#CC[C@@H](COC)[NH2+][C@@H](CCCC)C(=O)[O-] ZINC000716850687 977859474 /nfs/dbraw/zinc/85/94/74/977859474.db2.gz ZSAWLVVJVWHTFS-QWRGUYRKSA-N 0 0 227.304 1.258 10 30 BDEERN C=C[C@H]([NH2+]CC[C@@H]1CC[C@@H]2C[C@@H]21)C(=O)[O-] ZINC000716881501 977862237 /nfs/dbraw/zinc/86/22/37/977862237.db2.gz PUTZORWIMZFJPZ-ZDCRXTMVSA-N 0 0 209.289 1.651 10 30 BDEERN C=C1CN(CC(F)(F)CNC(C)C)C1 ZINC000685955561 538901360 /nfs/dbraw/zinc/90/13/60/538901360.db2.gz IOVWKBYWVDKJIG-UHFFFAOYSA-N 0 0 204.264 1.492 10 30 BDEERN C=C(Cl)CNCC(F)(F)C(=O)OCC ZINC000685957694 538904704 /nfs/dbraw/zinc/90/47/04/538904704.db2.gz YDEPINYLXBQOJD-UHFFFAOYSA-N 0 0 227.638 1.527 10 30 BDEERN C=CC(=O)C(=N)[C@@H](C)OCc1ccccc1 ZINC000685962097 538909159 /nfs/dbraw/zinc/90/91/59/538909159.db2.gz UKRLUSHTBXIEPA-MFKMUULPSA-N 0 0 217.268 1.121 10 30 BDEERN Cc1nc(N2CC(O)(C3CC3)C2)ccc1C#N ZINC000379764920 398165045 /nfs/dbraw/zinc/16/50/45/398165045.db2.gz HIYQQZBIHWSMOE-UHFFFAOYSA-N 0 0 229.283 1.223 10 30 BDEERN C=CCCC(=O)N1CCC[C@H]1CCCO ZINC000054400575 136222088 /nfs/dbraw/zinc/22/20/88/136222088.db2.gz WRSLGUBJNUYIMF-NSHDSACASA-N 0 0 211.305 1.716 10 30 BDEERN Cc1cc(N[C@@H](C)c2nc[nH]n2)c(C#N)c(C)n1 ZINC000226500396 178180935 /nfs/dbraw/zinc/18/09/35/178180935.db2.gz LBTXAFSTDXRXEX-VIFPVBQESA-N 0 0 242.286 1.861 10 30 BDEERN CC[C@@]1(c2ccc(F)cn2)O[C@@H]1C(=O)OC ZINC000164290423 538932691 /nfs/dbraw/zinc/93/26/91/538932691.db2.gz LPKHPYZUPAHBST-KOLCDFICSA-N 0 0 225.219 1.398 10 30 BDEERN COC(=O)C#Cc1ccc(N(C)C)cc1 ZINC000070835418 361780041 /nfs/dbraw/zinc/78/00/41/361780041.db2.gz PINABRITSLCSRI-UHFFFAOYSA-N 0 0 203.241 1.277 10 30 BDEERN Cc1cc2ncc([C@@H](C)NCCC#N)c(C)n2n1 ZINC000020200198 178304242 /nfs/dbraw/zinc/30/42/42/178304242.db2.gz USCKVKUGKBJFFG-SNVBAGLBSA-N 0 0 243.314 1.910 10 30 BDEERN Cc1cc2ncn(C[C@@H](N)C#N)c2cc1C ZINC000045321208 178306306 /nfs/dbraw/zinc/30/63/06/178306306.db2.gz BIJFBMPBJZUUOX-JTQLQIEISA-N 0 0 214.272 1.504 10 30 BDEERN CCn1ncc(C(=O)/C=C\c2cnn(C)c2)c1C ZINC000035678168 259312206 /nfs/dbraw/zinc/31/22/06/259312206.db2.gz OIMNKLWFEYCYCL-WAYWQWQTSA-N 0 0 244.298 1.841 10 30 BDEERN Cc1ccc(C#N)cc1N[C@H]1COC[C@H]1O ZINC000050430140 178367605 /nfs/dbraw/zinc/36/76/05/178367605.db2.gz CCLGTZULAWTGGM-NWDGAFQWSA-N 0 0 218.256 1.038 10 30 BDEERN Cc1ccc(C=[NH+][N-]n2cncn2)cc1 ZINC000006190069 178358688 /nfs/dbraw/zinc/35/86/88/178358688.db2.gz WRLRJWYCANKUAO-WUXMJOGZSA-N 0 0 201.233 1.164 10 30 BDEERN Cc1nc(Sc2nc(C)ccc2C#N)n[nH]1 ZINC000043400953 178366703 /nfs/dbraw/zinc/36/67/03/178366703.db2.gz MQWSKCMXILINAB-UHFFFAOYSA-N 0 0 231.284 1.839 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]12CC[C@@H](C)OC2 ZINC000401902087 538950304 /nfs/dbraw/zinc/95/03/04/538950304.db2.gz FXEAMLHRRCRIJG-VDAHYXPESA-N 0 0 220.652 1.062 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CC[C@H](C)OC2 ZINC000401826023 538950603 /nfs/dbraw/zinc/95/06/03/538950603.db2.gz BKCQMZUNJLLSLP-DLOVCJGASA-N 0 0 228.288 1.666 10 30 BDEERN N#Cc1ccc([C@@H]2CCN(C(N)=O)C2)cc1 ZINC000616612890 349600670 /nfs/dbraw/zinc/60/06/70/349600670.db2.gz YOBPXJLEGUUXGB-LLVKDONJSA-N 0 0 215.256 1.426 10 30 BDEERN COC(=O)c1ccc(C#CC2CC2)cn1 ZINC000143893658 342686710 /nfs/dbraw/zinc/68/67/10/342686710.db2.gz PAOQILRUVUPRDX-UHFFFAOYSA-N 0 0 201.225 1.630 10 30 BDEERN C[C@H]1C(=O)NCCCN1Cc1cc(C#N)cs1 ZINC000189089675 346857202 /nfs/dbraw/zinc/85/72/02/346857202.db2.gz WHRXWCHRXSDSMR-VIFPVBQESA-N 0 0 249.339 1.330 10 30 BDEERN C#CC(=O)CC1(NC(=O)OC(C)(C)C)CC1 ZINC000405825458 538961226 /nfs/dbraw/zinc/96/12/26/538961226.db2.gz JEFRNIHTJLLNDN-UHFFFAOYSA-N 0 0 223.272 1.636 10 30 BDEERN C#CC(=O)[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000406027660 538962288 /nfs/dbraw/zinc/96/22/88/538962288.db2.gz IAXQDARFMXZWCC-VHSXEESVSA-N 0 0 235.283 1.658 10 30 BDEERN N#Cc1ccncc1N[C@H]1CCC[C@@H](O)C1 ZINC000309606778 342745803 /nfs/dbraw/zinc/74/58/03/342745803.db2.gz YDPWJGKURHSTPV-WDEREUQCSA-N 0 0 217.272 1.669 10 30 BDEERN C=CCc1cc(C(F)(F)F)nn1CC(=O)OC ZINC000144828225 342753078 /nfs/dbraw/zinc/75/30/78/342753078.db2.gz WGYORQGHMOABDE-UHFFFAOYSA-N 0 0 248.204 1.803 10 30 BDEERN CC#C[C@@H](C)N1C(=O)c2ccccc2C1=O ZINC000145215574 342760232 /nfs/dbraw/zinc/76/02/32/342760232.db2.gz FBTGTMFEZGSGMJ-SECBINFHSA-N 0 0 213.236 1.694 10 30 BDEERN N#Cc1ccc([N+](=O)[O-])c(OC2CCOCC2)n1 ZINC000146436957 342769490 /nfs/dbraw/zinc/76/94/90/342769490.db2.gz REQXUHQIFUXZGP-UHFFFAOYSA-N 0 0 249.226 1.419 10 30 BDEERN CCOP(=O)(C#C[C@@H](C)O)OCC ZINC000139224332 342793180 /nfs/dbraw/zinc/79/31/80/342793180.db2.gz ZUIJQLJDRHZPDI-MRVPVSSYSA-N 0 0 206.178 1.594 10 30 BDEERN C[C@H]1OCCN(CC#N)[C@@H]1c1nc(C2CC2)no1 ZINC000286057903 342809962 /nfs/dbraw/zinc/80/99/62/342809962.db2.gz FUOKMGVMUCELJE-SCZZXKLOSA-N 0 0 248.286 1.232 10 30 BDEERN N#Cc1cccc(NO[C@@H]2CCCCO2)n1 ZINC000301809362 398290985 /nfs/dbraw/zinc/29/09/85/398290985.db2.gz BAXVYHDHUMAMST-LLVKDONJSA-N 0 0 219.244 1.823 10 30 BDEERN COC[C@]1(c2ccccc2)O[C@H]1C(=O)OC ZINC000059442507 539013943 /nfs/dbraw/zinc/01/39/43/539013943.db2.gz XXHWYVSWGOIEAK-CMPLNLGQSA-N 0 0 222.240 1.100 10 30 BDEERN CCOC(=O)C#Cc1ccccc1C=O ZINC000201000716 398320376 /nfs/dbraw/zinc/32/03/76/398320376.db2.gz IDGGLZJJBZLIJB-UHFFFAOYSA-N 0 0 202.209 1.414 10 30 BDEERN N#CCc1ncc(C#N)cc1OC(F)(F)F ZINC000309193522 342907561 /nfs/dbraw/zinc/90/75/61/342907561.db2.gz QMDXSRWXYBOKFC-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C[C@H](S)C(=O)NCC=C(Cl)Cl ZINC000407340860 342923527 /nfs/dbraw/zinc/92/35/27/342923527.db2.gz VYLSZJDTGGJVEB-BYPYZUCNSA-N 0 0 214.117 1.740 10 30 BDEERN N#CCc1nc(OC(F)(F)F)ccc1C#N ZINC000309222371 342915410 /nfs/dbraw/zinc/91/54/10/342915410.db2.gz QMAFGNVVURCWBY-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN Cc1cnn(CCNc2cnccc2C#N)c1 ZINC000229399508 398328578 /nfs/dbraw/zinc/32/85/78/398328578.db2.gz VCMYMCWGDJTJHI-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN C#CCC(=O)c1ccc2c(c1)OCCO2 ZINC000167692571 346888180 /nfs/dbraw/zinc/88/81/80/346888180.db2.gz SMBPOSCJRMGKJW-UHFFFAOYSA-N 0 0 202.209 1.664 10 30 BDEERN C#CCC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000167709489 346901913 /nfs/dbraw/zinc/90/19/13/346901913.db2.gz BYPQGVHIIZEDPI-UHFFFAOYSA-N 0 0 222.265 1.296 10 30 BDEERN O=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1C=CCCC1 ZINC000329778769 136262624 /nfs/dbraw/zinc/26/26/24/136262624.db2.gz QLUCUVDVHIBPPY-SRVKXCTJSA-N 0 0 238.331 1.760 10 30 BDEERN C#CCOc1cccc(C[NH2+]C2CC2)c1 ZINC000037704209 187229921 /nfs/dbraw/zinc/22/99/21/187229921.db2.gz RSOPGVPGKLYDCT-UHFFFAOYSA-N 0 0 201.269 1.951 10 30 BDEERN COC(OC)C(C(OC)OC)[C@H](C)C#N ZINC000145023814 343145765 /nfs/dbraw/zinc/14/57/65/343145765.db2.gz AVQWMAYXBHNPMT-SSDOTTSWSA-N 0 0 217.265 1.000 10 30 BDEERN C[C@@H](C#N)S(=O)(=O)c1cccs1 ZINC000043522828 343125670 /nfs/dbraw/zinc/12/56/70/343125670.db2.gz XGJWVGAXAHDUKA-LURJTMIESA-N 0 0 201.272 1.434 10 30 BDEERN CC#C[C@H](C)N1C(=O)c2ccccc2C1=O ZINC000145215782 343151690 /nfs/dbraw/zinc/15/16/90/343151690.db2.gz FBTGTMFEZGSGMJ-VIFPVBQESA-N 0 0 213.236 1.694 10 30 BDEERN Cc1ccnc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000309186394 136274887 /nfs/dbraw/zinc/27/48/87/136274887.db2.gz OVGDQZGGGYJMGD-ZJUUUORDSA-N 0 0 202.261 1.889 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2CO)o1 ZINC000311241594 136275916 /nfs/dbraw/zinc/27/59/16/136275916.db2.gz ZNUUISRPEZRORF-MWLCHTKSSA-N 0 0 248.282 1.432 10 30 BDEERN CC(=O)Nc1ccc(C#CC[NH3+])cc1C ZINC000037471239 187252138 /nfs/dbraw/zinc/25/21/38/187252138.db2.gz VYYAGBIJCRXAHT-UHFFFAOYSA-N 0 0 202.257 1.264 10 30 BDEERN Cc1ccc(C=NN2CN=NC2=S)o1 ZINC000035455761 187258325 /nfs/dbraw/zinc/25/83/25/187258325.db2.gz PUZPAHUISWHJEO-WMZJFQQLSA-N 0 0 208.246 1.350 10 30 BDEERN C=C(Cl)C[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070502181 187259576 /nfs/dbraw/zinc/25/95/76/187259576.db2.gz NWHDHDYHKZKXIO-RKDXNWHRSA-N 0 0 217.696 1.972 10 30 BDEERN C#Cc1cccc(NCC(=O)NC(C)(C)C)c1 ZINC000020034419 187257516 /nfs/dbraw/zinc/25/75/16/187257516.db2.gz LWIZIWLDCARULM-UHFFFAOYSA-N 0 0 230.311 1.995 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(F)c1F ZINC000148310392 343390471 /nfs/dbraw/zinc/39/04/71/343390471.db2.gz LNSRQRUMCTWELZ-UHFFFAOYSA-N 0 0 225.194 1.942 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)N(CC#N)C2CC2)O1 ZINC000335730875 136348585 /nfs/dbraw/zinc/34/85/85/136348585.db2.gz RBNDOHHRCYPTDL-WPRPVWTQSA-N 0 0 208.261 1.068 10 30 BDEERN C#Cc1cccc(NC(=O)[C@@H](C)COC)c1 ZINC000103363556 136332239 /nfs/dbraw/zinc/33/22/39/136332239.db2.gz PEHLKTGJIQKLAL-JTQLQIEISA-N 0 0 217.268 1.889 10 30 BDEERN C=C[C@H]1CN(C(=O)C(F)(F)F)C[C@@H]1C=C ZINC000039055779 187261782 /nfs/dbraw/zinc/26/17/82/187261782.db2.gz OMYGRRAWGYIDIZ-YUMQZZPRSA-N 0 0 219.206 1.995 10 30 BDEERN CC(C)(C)NC(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000135032227 343498499 /nfs/dbraw/zinc/49/84/99/343498499.db2.gz AZZPCDMMXBHHMK-GHMZBOCLSA-N 0 0 237.347 1.573 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCC1)[C@@H]1CCCO1 ZINC000083795177 343672024 /nfs/dbraw/zinc/67/20/24/343672024.db2.gz FZDYBXHFHYZLBW-ZJUUUORDSA-N 0 0 222.288 1.364 10 30 BDEERN N#Cc1ccc(Cn2cncc2CO)cc1 ZINC000045368822 187269564 /nfs/dbraw/zinc/26/95/64/187269564.db2.gz ACFSBQWDVYWNRT-UHFFFAOYSA-N 0 0 213.240 1.295 10 30 in-vivo BDEERN Cc1ccc(C#N)c(=O)n1Cc1ccncc1 ZINC000049819978 187270557 /nfs/dbraw/zinc/27/05/57/187270557.db2.gz JEVNWHCUHNFMGL-UHFFFAOYSA-N 0 0 225.251 1.472 10 30 BDEERN COCc1nc(CNCCCC#N)cs1 ZINC000380182448 343689037 /nfs/dbraw/zinc/68/90/37/343689037.db2.gz GHFCDYCIUPHGCE-UHFFFAOYSA-N 0 0 225.317 1.683 10 30 BDEERN Cc1nc(N)sc1C(=O)N(C)C[C@H](C)C#N ZINC000055174152 187271868 /nfs/dbraw/zinc/27/18/68/187271868.db2.gz TVOYIJIMKGIFQQ-ZCFIWIBFSA-N 0 0 238.316 1.265 10 30 BDEERN N#C[C@@]1(NCCO)CCSc2ccccc21 ZINC000053707599 187272615 /nfs/dbraw/zinc/27/26/15/187272615.db2.gz MACFNIPFDJQZHC-LBPRGKRZSA-N 0 0 234.324 1.483 10 30 BDEERN COc1ccc(CC(=O)N2CCC[C@@H]2C#N)cc1 ZINC000057534496 187273101 /nfs/dbraw/zinc/27/31/01/187273101.db2.gz WEHUISHEOIKCJA-GFCCVEGCSA-N 0 0 244.294 1.752 10 30 BDEERN C=CCn1cnc2c1ncnc2NC1CC1 ZINC000090750626 187275081 /nfs/dbraw/zinc/27/50/81/187275081.db2.gz OSEYUZXWMJUWGU-UHFFFAOYSA-N 0 0 215.260 1.587 10 30 BDEERN COC[C@]12CN(C(=O)CC#N)C[C@@H]1CCCC2 ZINC000409430644 343808465 /nfs/dbraw/zinc/80/84/65/343808465.db2.gz ISKTXVDSSPMKQT-AAEUAGOBSA-N 0 0 236.315 1.565 10 30 BDEERN COC[C@@]12CCC[C@@H]1CN(C(=O)CC#N)C2 ZINC000409430888 343809371 /nfs/dbraw/zinc/80/93/71/343809371.db2.gz JGURCPDTPRWVCX-PWSUYJOCSA-N 0 0 222.288 1.175 10 30 BDEERN NC(=NO)c1ccc(N2CCCCCC2)o1 ZINC000409439838 343853495 /nfs/dbraw/zinc/85/34/95/343853495.db2.gz JAXWDWNAPHOSGF-UHFFFAOYSA-N 0 0 223.276 1.755 10 30 BDEERN N#C[C@@H](c1ccc(F)cc1)N1CC(O)C1 ZINC000409441250 343855668 /nfs/dbraw/zinc/85/56/68/343855668.db2.gz OHVCWMNSKUPPFQ-NSHDSACASA-N 0 0 206.220 1.067 10 30 BDEERN C#CCn1cc(C=O)c(-c2ccccn2)n1 ZINC000409437527 343843865 /nfs/dbraw/zinc/84/38/65/343843865.db2.gz HUOMLVIWIGCKJN-UHFFFAOYSA-N 0 0 211.224 1.391 10 30 BDEERN N#CCn1cc(C=O)c(-c2ccsc2)n1 ZINC000409438903 343845884 /nfs/dbraw/zinc/84/58/84/343845884.db2.gz MYYOQLXLWMPXTK-UHFFFAOYSA-N 0 0 217.253 1.948 10 30 BDEERN N#CCn1cc(C=O)c(-c2ccncc2)n1 ZINC000409438891 343846071 /nfs/dbraw/zinc/84/60/71/343846071.db2.gz MXMGLRVEBJXYKC-UHFFFAOYSA-N 0 0 212.212 1.281 10 30 BDEERN Cc1cc(-c2cccnc2)nn1CC=O ZINC000409439466 343847408 /nfs/dbraw/zinc/84/74/08/343847408.db2.gz IBYXADFENNHSGO-UHFFFAOYSA-N 0 0 201.229 1.452 10 30 BDEERN N#CCn1c(=O)[nH]c(=S)cc1-c1ccncc1 ZINC000409439529 343847472 /nfs/dbraw/zinc/84/74/72/343847472.db2.gz RVZHGFPHSLBEIZ-UHFFFAOYSA-N 0 0 244.279 1.118 10 30 BDEERN Cn1cc(CC=O)c(-c2ccccn2)n1 ZINC000409440368 343851967 /nfs/dbraw/zinc/85/19/67/343851967.db2.gz SQGFLLIOPWOQAU-UHFFFAOYSA-N 0 0 201.229 1.224 10 30 BDEERN C#CCn1ccn2nc(C3CCC3)c(C#N)c12 ZINC000409440764 343852353 /nfs/dbraw/zinc/85/23/53/343852353.db2.gz ZCADVRYDTZHORD-UHFFFAOYSA-N 0 0 224.267 1.908 10 30 BDEERN C#CCNCC(=O)Nc1ccsc1Cl ZINC000307001935 343907143 /nfs/dbraw/zinc/90/71/43/343907143.db2.gz CGBJBZGYRNMTCL-UHFFFAOYSA-N 0 0 228.704 1.563 10 30 BDEERN C[C@@]1(NC(=O)C#CBr)CC=CCC1 ZINC000307437753 343936776 /nfs/dbraw/zinc/93/67/76/343936776.db2.gz QWRTZFWZKVXWPU-SNVBAGLBSA-N 0 0 242.116 1.957 10 30 BDEERN CC(C)(C)CNC(=O)C#CBr ZINC000307510698 343939304 /nfs/dbraw/zinc/93/93/04/343939304.db2.gz KVPPPLQMMBPBCF-UHFFFAOYSA-N 0 0 218.094 1.505 10 30 BDEERN C#C[C@@H](NC)c1cnn(C)c1Br ZINC000307288818 343919420 /nfs/dbraw/zinc/91/94/20/343919420.db2.gz XPQQWTPVYDKZNO-SSDOTTSWSA-N 0 0 228.093 1.076 10 30 BDEERN C[C@@H](CS)CN1C(=O)[C@H](C)[C@H](C)C1=O ZINC000127256826 344091954 /nfs/dbraw/zinc/09/19/54/344091954.db2.gz NAMUFNVOJHBYGR-PRJMDXOYSA-N 0 0 215.318 1.193 10 30 BDEERN CC(=O)Nc1cc(C#N)cc(C(C)=O)n1 ZINC000095766373 187288113 /nfs/dbraw/zinc/28/81/13/187288113.db2.gz DKEJUJAWBCOLRV-UHFFFAOYSA-N 0 0 203.201 1.114 10 30 BDEERN Cn1cc(C#N)c(N)c1C(=O)OC(C)(C)C ZINC000096300532 187288883 /nfs/dbraw/zinc/28/88/83/187288883.db2.gz CMFITGOATMDDIT-UHFFFAOYSA-N 0 0 221.260 1.434 10 30 BDEERN COc1ccc2[nH]c(SCC=O)nc2c1 ZINC000043803946 344225014 /nfs/dbraw/zinc/22/50/14/344225014.db2.gz MXUADJUNVASYKS-UHFFFAOYSA-N 0 0 222.269 1.863 10 30 BDEERN C#CC(=O)c1ccc(N)c(Br)c1 ZINC000135344773 344205510 /nfs/dbraw/zinc/20/55/10/344205510.db2.gz YERFAGZEZYEVBJ-UHFFFAOYSA-N 0 0 224.057 1.847 10 30 BDEERN C#CC(=O)c1cc(N)cc(Br)c1 ZINC000135347367 344205615 /nfs/dbraw/zinc/20/56/15/344205615.db2.gz DYNGYBSPMIVFPT-UHFFFAOYSA-N 0 0 224.057 1.847 10 30 BDEERN N#Cc1ccc(NCC2CC(O)C2)c([N+](=O)[O-])c1 ZINC000091538010 344281438 /nfs/dbraw/zinc/28/14/38/344281438.db2.gz VVEUGJOGKGOYTG-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN C#C[C@H](NN)c1cccc(Br)c1F ZINC000236205360 344318405 /nfs/dbraw/zinc/31/84/05/344318405.db2.gz YMVOZXGTLDNGQO-QMMMGPOBSA-N 0 0 243.079 1.726 10 30 BDEERN C#CCOc1ncc(N)cc1Br ZINC000236368720 344357153 /nfs/dbraw/zinc/35/71/53/344357153.db2.gz VTNAIEOTJOKAGK-UHFFFAOYSA-N 0 0 227.061 1.438 10 30 BDEERN COc1cc(OC)c(C#N)c([N+](=O)[O-])c1 ZINC000034578633 347048588 /nfs/dbraw/zinc/04/85/88/347048588.db2.gz SYENKWLBWAFMOL-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN Cc1cc(=O)[nH]cc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408271598 344414609 /nfs/dbraw/zinc/41/46/09/344414609.db2.gz PRPULCWAPWLOHE-KOLCDFICSA-N 0 0 245.282 1.518 10 30 BDEERN Cc1nn2ccn(CC3CC3)c2c1C#N ZINC000409440059 344461152 /nfs/dbraw/zinc/46/11/52/344461152.db2.gz VMIREBLFDQSFHB-UHFFFAOYSA-N 0 0 200.245 1.726 10 30 BDEERN CCOCc1cc(C#N)nc(C2CC2)n1 ZINC000409438143 344463287 /nfs/dbraw/zinc/46/32/87/344463287.db2.gz KWFIJLTYZLWZKY-UHFFFAOYSA-N 0 0 203.245 1.762 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)Nc2cc(C#N)ccn2)O1 ZINC000408321522 344502213 /nfs/dbraw/zinc/50/22/13/344502213.db2.gz UERTTXUXKFTDDE-SCZZXKLOSA-N 0 0 231.255 1.459 10 30 BDEERN Cc1ccc([C@H](C)NC(=O)[C@H](C)C#N)o1 ZINC000044825358 344551055 /nfs/dbraw/zinc/55/10/55/344551055.db2.gz TYRFXWGGBXJFJW-APPZFPTMSA-N 0 0 206.245 1.925 10 30 BDEERN CC(C)(C)[S@](=O)/N=C/[C@@H]1CCOC1 ZINC000220657800 344563389 /nfs/dbraw/zinc/56/33/89/344563389.db2.gz ZWZQRMRGSYZMMW-DLANACNMSA-N 0 0 203.307 1.556 10 30 BDEERN C#CCS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000075491841 187359382 /nfs/dbraw/zinc/35/93/82/187359382.db2.gz YZAHKDXLOGPKSE-UHFFFAOYSA-N 0 0 232.663 1.886 10 30 BDEERN c1ccc(COCCOC[C@@H]2CO2)cc1 ZINC000113904231 344680134 /nfs/dbraw/zinc/68/01/34/344680134.db2.gz ALJUVPSJVMQDIA-GFCCVEGCSA-N 0 0 208.257 1.619 10 30 BDEERN C[C@](O)(C=O)c1nc(Br)cs1 ZINC000127789397 344651833 /nfs/dbraw/zinc/65/18/33/344651833.db2.gz CVHOZISXYYSLGG-LURJTMIESA-N 0 0 236.090 1.312 10 30 BDEERN O=CCN1C(=O)C(=O)c2cc(Cl)ccc21 ZINC000050127942 344645110 /nfs/dbraw/zinc/64/51/10/344645110.db2.gz DMYWPUGTPNRJOH-UHFFFAOYSA-N 0 0 223.615 1.068 10 30 BDEERN N#Cc1cncnc1N1CCC2(CC2)C1 ZINC000400433902 344686156 /nfs/dbraw/zinc/68/61/56/344686156.db2.gz FNGRNXUMAUQKDA-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN CSc1nccc(/C(N)=N/O)c1Cl ZINC000235073659 344763424 /nfs/dbraw/zinc/76/34/24/344763424.db2.gz IGBAXAGQKTXDTE-UHFFFAOYSA-N 0 0 217.681 1.551 10 30 BDEERN C[C@H]1CN(S(=O)(=O)CCC#N)C(C)(C)C1 ZINC000335131247 133528788 /nfs/dbraw/zinc/52/87/88/133528788.db2.gz SMQNVSJBXDNBLG-SECBINFHSA-N 0 0 230.333 1.350 10 30 BDEERN Cc1cc(C)cc(OCC(=O)N[C@H](C)C#N)c1 ZINC000260273752 344808247 /nfs/dbraw/zinc/80/82/47/344808247.db2.gz YCXNDZDDCWEYBI-LLVKDONJSA-N 0 0 232.283 1.711 10 30 BDEERN CCN(CCC#N)C(=O)c1ccc2c[nH]nc2c1 ZINC000061670437 169815832 /nfs/dbraw/zinc/81/58/32/169815832.db2.gz HKMUGJCZCNCMIO-UHFFFAOYSA-N 0 0 242.282 1.939 10 30 BDEERN C#C[C@@H](C)NC(=O)C1=CC(=S)CS1 ZINC000235223053 344848933 /nfs/dbraw/zinc/84/89/33/344848933.db2.gz CHDKOMONTHKAQG-ZCFIWIBFSA-N 0 0 211.311 1.788 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCC[C@@H](C)C1 ZINC000235265401 344864082 /nfs/dbraw/zinc/86/40/82/344864082.db2.gz QKQOGISDTJKZRQ-VGMNWLOBSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H](C)c1ccncc1 ZINC000235287223 344871932 /nfs/dbraw/zinc/87/19/32/344871932.db2.gz RWBRMGYXXJUQJA-JGVFFNPUSA-N 0 0 210.302 1.577 10 30 BDEERN N#Cc1ccncc1Sc1nc[nH]n1 ZINC000135770242 344888515 /nfs/dbraw/zinc/88/85/15/344888515.db2.gz WAIRXMIWWMZMRK-UHFFFAOYSA-N 0 0 203.230 1.223 10 30 BDEERN C[C@H](S)C(=O)N1C[C@@H](C)S[C@@H](C)C1 ZINC000235550626 344939308 /nfs/dbraw/zinc/93/93/08/344939308.db2.gz QTBIQTFLZDSGOD-RNJXMRFFSA-N 0 0 219.375 1.657 10 30 BDEERN N#C[C@@]1(N2CCOCC2)CCCSC1 ZINC000061590827 344978726 /nfs/dbraw/zinc/97/87/26/344978726.db2.gz UJSSXQOCRBIQEL-JTQLQIEISA-N 0 0 212.318 1.108 10 30 BDEERN CCN(CC#N)C(=O)[C@H]1CCO[C@@H]1C(C)C ZINC000408270826 345000100 /nfs/dbraw/zinc/00/01/00/345000100.db2.gz SRAPCKZQINNYGH-WDEREUQCSA-N 0 0 224.304 1.420 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cc(F)n1 ZINC000238611566 345092152 /nfs/dbraw/zinc/09/21/52/345092152.db2.gz JWSZLXVFEKMYAB-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN Cc1nn(C)c(N[C@@H]2CCC[C@H]2C#N)c1[N+](=O)[O-] ZINC000408329480 345176348 /nfs/dbraw/zinc/17/63/48/345176348.db2.gz NCRXHXKDTJFBNF-DTWKUNHWSA-N 0 0 249.274 1.741 10 30 BDEERN Cc1nn(C)c(N[C@H]2CCC[C@H]2C#N)c1[N+](=O)[O-] ZINC000408329484 345176990 /nfs/dbraw/zinc/17/69/90/345176990.db2.gz NCRXHXKDTJFBNF-IUCAKERBSA-N 0 0 249.274 1.741 10 30 BDEERN CC(C)c1nc2c(n1C)CCN(C(=O)CC#N)C2 ZINC000408314727 345127182 /nfs/dbraw/zinc/12/71/82/345127182.db2.gz WOIJJMVWZUTKHE-UHFFFAOYSA-N 0 0 246.314 1.342 10 30 BDEERN C[C@H](C(=O)OCc1ccccc1)[N+](=O)[O-] ZINC000146137072 345253496 /nfs/dbraw/zinc/25/34/96/345253496.db2.gz UZGAKBKVMZGWGE-MRVPVSSYSA-N 0 0 209.201 1.395 10 30 BDEERN CC(C)(C)n1nnnc1CN[C@H]1CCC[C@H]1C#N ZINC000408471650 345328415 /nfs/dbraw/zinc/32/84/15/345328415.db2.gz ZFHMCPUBAFSNTL-UWVGGRQHSA-N 0 0 248.334 1.210 10 30 BDEERN CS[C@H]1CCCC[C@@H]1NC(=O)CC#N ZINC000228995878 345426889 /nfs/dbraw/zinc/42/68/89/345426889.db2.gz ISXDGJAPEPJYKK-IUCAKERBSA-N 0 0 212.318 1.690 10 30 BDEERN CC#CCNc1cc(Br)ncn1 ZINC000229321987 345505809 /nfs/dbraw/zinc/50/58/09/345505809.db2.gz DLLHGIYZEVVIDP-UHFFFAOYSA-N 0 0 226.077 1.674 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1cccc(C)n1 ZINC000418989071 192091463 /nfs/dbraw/zinc/09/14/63/192091463.db2.gz SRFXQWHIVWTAGF-UHFFFAOYSA-N 0 0 240.328 1.338 10 30 BDEERN C#Cc1c[nH]c2ncc(-c3cnn(C)c3)nc12 ZINC000219563895 345859507 /nfs/dbraw/zinc/85/95/07/345859507.db2.gz MBMAIJDMTGLRKB-UHFFFAOYSA-N 0 0 223.239 1.340 10 30 BDEERN C=C(C)[C@@H]1CN2C(=O)OC[C@@H]2[C@H]1CC(=O)OC ZINC000034433638 345833532 /nfs/dbraw/zinc/83/35/32/345833532.db2.gz HNVATOVJDINOMT-LPEHRKFASA-N 0 0 239.271 1.192 10 30 BDEERN Cc1ccc([N+](=O)[O-])c(OCC/C(N)=N/O)c1 ZINC000038080737 178930305 /nfs/dbraw/zinc/93/03/05/178930305.db2.gz VPLYZHQVRCLHGZ-UHFFFAOYSA-N 0 0 239.231 1.419 10 30 BDEERN N#Cc1nccc2cc(N3CC[C@H]3CO)ccc21 ZINC000143439925 345866110 /nfs/dbraw/zinc/86/61/10/345866110.db2.gz KNGSAJMIBYKLGO-LBPRGKRZSA-N 0 0 239.278 1.677 10 30 BDEERN CCOC(=O)/C(=N\OC)c1ccccc1 ZINC000145392690 345935892 /nfs/dbraw/zinc/93/58/92/345935892.db2.gz BSMODAKHHXOWDP-BENRWUELSA-N 0 0 207.229 1.600 10 30 BDEERN CC(=O)OCC1=C(C)C(=O)c2ccccc2C1=O ZINC000147836820 346030307 /nfs/dbraw/zinc/03/03/07/346030307.db2.gz UNXGAWFNRGNLNB-UHFFFAOYSA-N 0 0 244.246 1.945 10 30 BDEERN C(Sc1nnc(C2CC2)n1C1CC1)[C@@H]1CO1 ZINC000019863815 187314271 /nfs/dbraw/zinc/31/42/71/187314271.db2.gz RRWNMNDAFNTFSZ-VIFPVBQESA-N 0 0 237.328 1.981 10 30 BDEERN N#Cc1ccnc(-n2nnc(-c3ccccc3)n2)c1 ZINC000019817879 187314686 /nfs/dbraw/zinc/31/46/86/187314686.db2.gz DUPJWGUNSBBCKA-UHFFFAOYSA-N 0 0 248.249 1.596 10 30 BDEERN C#CCCN1C(=O)C(=O)c2cc(F)ccc21 ZINC000019967134 187315969 /nfs/dbraw/zinc/31/59/69/187315969.db2.gz QVIZWWNCWBPRNH-UHFFFAOYSA-N 0 0 217.199 1.378 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)NCC(C)(C)C#N)O1 ZINC000167199465 346211922 /nfs/dbraw/zinc/21/19/22/346211922.db2.gz QIEKDRTXDJNGJY-RKDXNWHRSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(Cl)CNc1nc(Cl)ncc1N ZINC000236359931 346229474 /nfs/dbraw/zinc/22/94/74/346229474.db2.gz LDQMPSKQQBRIIA-UHFFFAOYSA-N 0 0 219.075 1.877 10 30 BDEERN Cc1cnn(C)c1CN[C@@H]1CCCC[C@H]1C#N ZINC000394136740 346242514 /nfs/dbraw/zinc/24/25/14/346242514.db2.gz HSPWABMVSWRJNJ-NWDGAFQWSA-N 0 0 232.331 1.901 10 30 BDEERN O=CCCn1cnc2cc(F)c(F)cc21 ZINC000062542647 346278652 /nfs/dbraw/zinc/27/86/52/346278652.db2.gz PQFNYQBWWPKGQW-UHFFFAOYSA-N 0 0 210.183 1.904 10 30 BDEERN Cc1nn(CCC=O)c(C)c1Br ZINC000062543058 346278848 /nfs/dbraw/zinc/27/88/48/346278848.db2.gz QGDGLLPCOKKNAV-UHFFFAOYSA-N 0 0 231.093 1.851 10 30 BDEERN O=C(C1=CCCC1)[C@@H]1CCCCS1(=O)=O ZINC000167648084 346297480 /nfs/dbraw/zinc/29/74/80/346297480.db2.gz JOUFTAKENHGWDA-JTQLQIEISA-N 0 0 228.313 1.633 10 30 BDEERN CC(/C=N\O)=C1\C(=O)Nc2ncccc21 ZINC000215936359 349949362 /nfs/dbraw/zinc/94/93/62/349949362.db2.gz RSKIIKXKBLVIDY-YUSWITAPSA-N 0 0 203.201 1.267 10 30 BDEERN N#Cc1nccnc1N[C@@H]1CCC[C@@H]1C#N ZINC000381607344 346420602 /nfs/dbraw/zinc/42/06/02/346420602.db2.gz QUDNJUAPFSEPOU-RKDXNWHRSA-N 0 0 213.244 1.452 10 30 BDEERN N#Cc1snc(C(F)(F)F)c1C#N ZINC000147498130 346498447 /nfs/dbraw/zinc/49/84/47/346498447.db2.gz UTNIBQZVNYXRAJ-UHFFFAOYSA-N 0 0 203.148 1.905 10 30 BDEERN CCOC(=O)[C@H]1OC12CCC1(CC2)OCCO1 ZINC000675055180 537983717 /nfs/dbraw/zinc/98/37/17/537983717.db2.gz YYTWQLMIROGIRS-SECBINFHSA-N 0 0 242.271 1.004 10 30 BDEERN C[C@](O)(C=O)c1cc(F)ccc1Cl ZINC000164364400 346602392 /nfs/dbraw/zinc/60/23/92/346602392.db2.gz DLPTZEVMWWXKCW-VIFPVBQESA-N 0 0 202.612 1.886 10 30 BDEERN Cc1cccc(N)c1C(=O)N(CC#N)CC#N ZINC000019388679 179119929 /nfs/dbraw/zinc/11/99/29/179119929.db2.gz JRLKQQVKZWPAGG-UHFFFAOYSA-N 0 0 228.255 1.067 10 30 BDEERN CCc1nc(C#N)cc(N[C@H]2CCO[C@H]2C)n1 ZINC000308173940 346718763 /nfs/dbraw/zinc/71/87/63/346718763.db2.gz ZEEAUAJSSHUHMK-WPRPVWTQSA-N 0 0 232.287 1.500 10 30 BDEERN FC1(C=Nn2cc(Br)cn2)CC1 ZINC000308068521 346753850 /nfs/dbraw/zinc/75/38/50/346753850.db2.gz ACXGFYWHEVACEB-UHFFFAOYSA-N 0 0 232.056 1.982 10 30 BDEERN Cc1cccc(OCC/C(N)=N/O)c1[N+](=O)[O-] ZINC000038081882 179164560 /nfs/dbraw/zinc/16/45/60/179164560.db2.gz NCGWQPIRTLVKRT-UHFFFAOYSA-N 0 0 239.231 1.419 10 30 BDEERN C=CCC1(C(C)C)C(=O)N(C)C(=O)N(C)C1=O ZINC000032233375 347134497 /nfs/dbraw/zinc/13/44/97/347134497.db2.gz VWSMYPQLKQLMPN-UHFFFAOYSA-N 0 0 238.287 1.255 10 30 BDEERN C[C@H]1CC2(CCC2)CN1S(=O)(=O)CCC#N ZINC000336266372 136746559 /nfs/dbraw/zinc/74/65/59/136746559.db2.gz ALDOVVGYJSAWDO-JTQLQIEISA-N 0 0 242.344 1.494 10 30 BDEERN N#C[C@H](c1c[nH]cn1)N1CCOc2ccccc21 ZINC000200216467 347802143 /nfs/dbraw/zinc/80/21/43/347802143.db2.gz LXUZNQFJGZABSR-GFCCVEGCSA-N 0 0 240.266 1.873 10 30 BDEERN COC(=O)[C@@]1(C#N)C[C@@H]1c1ccccc1 ZINC000196648461 347964480 /nfs/dbraw/zinc/96/44/80/347964480.db2.gz CUDAVJMCZIAPOV-ZYHUDNBSSA-N 0 0 201.225 1.857 10 30 BDEERN Cn1cnnc1S[C@@H]1CCC[C@H]1C#N ZINC000037155376 348025539 /nfs/dbraw/zinc/02/55/39/348025539.db2.gz FLJINPYAGUOBJK-JGVFFNPUSA-N 0 0 208.290 1.599 10 30 BDEERN Cn1cnnc1S[C@H]1CCC[C@H]1C#N ZINC000037155378 348025545 /nfs/dbraw/zinc/02/55/45/348025545.db2.gz FLJINPYAGUOBJK-YUMQZZPRSA-N 0 0 208.290 1.599 10 30 BDEERN C#CCN(C)/C=N/c1cc(C)ccc1O ZINC000308706310 348101340 /nfs/dbraw/zinc/10/13/40/348101340.db2.gz JCRBDQYETOOVFZ-UKTHLTGXSA-N 0 0 202.257 1.925 10 30 BDEERN Cc1cccc(N2CCOCC2=O)c1C#N ZINC000725244450 537998823 /nfs/dbraw/zinc/99/88/23/537998823.db2.gz PZKIYXQDVZVVMS-UHFFFAOYSA-N 0 0 216.240 1.230 10 30 BDEERN CCn1c(C)nnc1CN1CCC[C@H](CC#N)C1 ZINC000595615418 348288755 /nfs/dbraw/zinc/28/87/55/348288755.db2.gz QWCLTXAZEBZOHL-GFCCVEGCSA-N 0 0 247.346 1.732 10 30 BDEERN CN1CCC[C@H](N[C@H]2CCCC[C@H]2C#N)C1=O ZINC000595688238 348314073 /nfs/dbraw/zinc/31/40/73/348314073.db2.gz DBJLSGNPBVMPEF-SRVKXCTJSA-N 0 0 235.331 1.279 10 30 BDEERN CN(C)[C@]1(C#N)CCN(Cc2ccccc2)C1 ZINC000037354985 348344360 /nfs/dbraw/zinc/34/43/60/348344360.db2.gz QPUWKOJFHSAJGI-AWEZNQCLSA-N 0 0 229.327 1.716 10 30 BDEERN CCC(C#N)(CC)C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401882846 348570328 /nfs/dbraw/zinc/57/03/28/348570328.db2.gz CNLLUTJACYHGDV-QWRGUYRKSA-N 0 0 238.331 1.546 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1CCCC2(CC2)C1 ZINC000596968803 348636811 /nfs/dbraw/zinc/63/68/11/348636811.db2.gz SFDDQVRRMBXXIG-ZJUUUORDSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1cc(CN[C@@H](C)CC#N)nc(C)n1 ZINC000308823115 348761339 /nfs/dbraw/zinc/76/13/39/348761339.db2.gz CSGHNOYPGMVRLT-QMMMGPOBSA-N 0 0 204.277 1.485 10 30 BDEERN C[C@H](CCC#N)n1nc(N)nc1Br ZINC000725249489 538021415 /nfs/dbraw/zinc/02/14/15/538021415.db2.gz ALCBMQVHWVINCC-RXMQYKEDSA-N 0 0 244.096 1.488 10 30 BDEERN Cc1cnn(Cc2ccccc2C#CCO)c1 ZINC000049619437 179743721 /nfs/dbraw/zinc/74/37/21/179743721.db2.gz VWTJCJVLDQMKDM-UHFFFAOYSA-N 0 0 226.279 1.584 10 30 BDEERN Cc1nc(N2CC=CCN2)ccc1C#N ZINC000599112597 349099424 /nfs/dbraw/zinc/09/94/24/349099424.db2.gz QOJPCZISEARBFH-UHFFFAOYSA-N 0 0 200.245 1.143 10 30 BDEERN C=C(C)C(=O)Nc1cnc(N)c(OC)c1 ZINC000616572762 349062919 /nfs/dbraw/zinc/06/29/19/349062919.db2.gz OMQPUQNDHVJBJW-UHFFFAOYSA-N 0 0 207.233 1.187 10 30 BDEERN N#Cc1c(F)cccc1N[C@@H]1CCOC[C@@H]1O ZINC000599178804 349121612 /nfs/dbraw/zinc/12/16/12/349121612.db2.gz QUWTYQFYRIPCHL-NEPJUHHUSA-N 0 0 236.246 1.259 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ccncc1C#N ZINC000309030225 349315675 /nfs/dbraw/zinc/31/56/75/349315675.db2.gz DEOQFIPVYPIQFP-SCZZXKLOSA-N 0 0 203.245 1.543 10 30 BDEERN COC(=O)c1ccc2ccccc2c1C#CCO ZINC000039170993 350113628 /nfs/dbraw/zinc/11/36/28/350113628.db2.gz YLJOITSVKNABOY-UHFFFAOYSA-N 0 0 240.258 1.970 10 30 BDEERN C[C@H]1CC[C@H](C(=O)Nc2ccc(C#N)cn2)O1 ZINC000131660448 191015753 /nfs/dbraw/zinc/01/57/53/191015753.db2.gz QTDVIXNGNZXTCA-WCBMZHEXSA-N 0 0 231.255 1.459 10 30 BDEERN Cc1nc([C@@H](C)NC(=O)CC#N)cs1 ZINC000170524798 180036037 /nfs/dbraw/zinc/03/60/37/180036037.db2.gz BJNWMNPNPBWQHJ-ZCFIWIBFSA-N 0 0 209.274 1.542 10 30 BDEERN CCOC(=O)[C@@H]1c2cc(C#N)ccc2NC1=O ZINC000725255450 538051988 /nfs/dbraw/zinc/05/19/88/538051988.db2.gz BNINUBODTUQBIH-SNVBAGLBSA-N 0 0 230.223 1.157 10 30 BDEERN Cc1nn(C)c(NCc2ccnc(C)n2)c1C#N ZINC000111615499 180192740 /nfs/dbraw/zinc/19/27/40/180192740.db2.gz GOVZYJSEFKKUEI-UHFFFAOYSA-N 0 0 242.286 1.311 10 30 BDEERN CC#CCCN1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000155553584 191081301 /nfs/dbraw/zinc/08/13/01/191081301.db2.gz RCKKSFHRUGVRAN-CQSZACIVSA-N 0 0 247.342 1.306 10 30 BDEERN Cc1nccn1Cc1ccc(C#CCO)cc1 ZINC000049619068 180267803 /nfs/dbraw/zinc/26/78/03/180267803.db2.gz WFQDAGXHANRBNS-UHFFFAOYSA-N 0 0 226.279 1.584 10 30 BDEERN Cc1nccn1[C@H](C/C(N)=N/O)c1ccccc1 ZINC000055021795 180270844 /nfs/dbraw/zinc/27/08/44/180270844.db2.gz PXMTTZTZZRYIHM-GFCCVEGCSA-N 0 0 244.298 1.917 10 30 BDEERN Cc1nccn1[C@@H](C/C(N)=N/O)c1ccccc1 ZINC000055021793 180271296 /nfs/dbraw/zinc/27/12/96/180271296.db2.gz PXMTTZTZZRYIHM-LBPRGKRZSA-N 0 0 244.298 1.917 10 30 BDEERN Cc1ncn(C[C@H](C#N)NC(C)C)c1C ZINC000051928052 180288185 /nfs/dbraw/zinc/28/81/85/180288185.db2.gz NUGMXGSNZIVTHX-NSHDSACASA-N 0 0 206.293 1.390 10 30 BDEERN N#Cc1cccnc1-n1cc(Br)cn1 ZINC000038054244 350300949 /nfs/dbraw/zinc/30/09/49/350300949.db2.gz GSVNXJOUVIKFPM-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN Cc1ncn(-c2ncc(N)cc2C#N)c1C ZINC000051925474 180284750 /nfs/dbraw/zinc/28/47/50/180284750.db2.gz YCLYFWKKBJCZIO-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN Cc1nn(-c2ccc(C#N)cc2)c(N)c1C ZINC000045628363 180326647 /nfs/dbraw/zinc/32/66/47/180326647.db2.gz IFUWXFUUTGOZIZ-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN Cc1nn(-c2ccc(C#N)cc2)c2[nH]nc(N)c12 ZINC000111728097 180327262 /nfs/dbraw/zinc/32/72/62/180327262.db2.gz HIHJHTNGPAPJAI-UHFFFAOYSA-N 0 0 238.254 1.511 10 30 BDEERN Cc1nn(C)c(N(C)C[C@@H]2CCCOC2)c1C#N ZINC000104309591 180350961 /nfs/dbraw/zinc/35/09/61/180350961.db2.gz DIOUJJMIGFGCGH-NSHDSACASA-N 0 0 248.330 1.463 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C2CC2)c1C=O ZINC000042546437 180353016 /nfs/dbraw/zinc/35/30/16/180353016.db2.gz BNKHBJWHAQYURW-UHFFFAOYSA-N 0 0 232.287 1.424 10 30 BDEERN Cc1nn(C)c(N2CCCSCC2)c1C#N ZINC000104309579 180354402 /nfs/dbraw/zinc/35/44/02/180354402.db2.gz LBTUVZGKYSSNIS-UHFFFAOYSA-N 0 0 236.344 1.544 10 30 BDEERN Cc1nn(C)c(NCCc2nccs2)c1C#N ZINC000111350345 180359002 /nfs/dbraw/zinc/35/90/02/180359002.db2.gz XKNOVPKWOVOBIH-UHFFFAOYSA-N 0 0 247.327 1.711 10 30 BDEERN Cn1cc(CC=O)c(-c2cccnc2)n1 ZINC000409438197 350481101 /nfs/dbraw/zinc/48/11/01/350481101.db2.gz KNSBGZOGDHHWGZ-UHFFFAOYSA-N 0 0 201.229 1.224 10 30 BDEERN C#CCN1CCn2nc(C3CCC3)cc2C1 ZINC000409439213 350481407 /nfs/dbraw/zinc/48/14/07/350481407.db2.gz QKIHBDKUQUTCKY-UHFFFAOYSA-N 0 0 215.300 1.599 10 30 BDEERN N#CCn1ccn2nc(C3CCOCC3)cc12 ZINC000409437340 350481558 /nfs/dbraw/zinc/48/15/58/350481558.db2.gz FPYANSHWYLFFBK-UHFFFAOYSA-N 0 0 230.271 1.553 10 30 BDEERN Cn1cc(CC=O)c(-c2ccsc2)n1 ZINC000409441476 350482290 /nfs/dbraw/zinc/48/22/90/350482290.db2.gz YIAZWTJFHUZSFX-UHFFFAOYSA-N 0 0 206.270 1.890 10 30 BDEERN O=CCc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-] ZINC000014985931 350494647 /nfs/dbraw/zinc/49/46/47/350494647.db2.gz CXQRNOJLAWQKJN-UHFFFAOYSA-N 0 0 244.590 1.898 10 30 BDEERN Cc1nn(CC[C@@](C)(N)C#N)c(C)c1Cl ZINC000050587982 180389587 /nfs/dbraw/zinc/38/95/87/180389587.db2.gz YXELKLLFJFHNGP-SNVBAGLBSA-N 0 0 226.711 1.784 10 30 BDEERN CC(C)(C)NC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061889392 350532999 /nfs/dbraw/zinc/53/29/99/350532999.db2.gz SSWYQWIZXCGPSB-BDAKNGLRSA-N 0 0 209.293 1.776 10 30 BDEERN C[C@@](Br)(C#N)[C@H]1CCOC1 ZINC000229665388 350583519 /nfs/dbraw/zinc/58/35/19/350583519.db2.gz OPEZITUOUCDBEX-NKWVEPMBSA-N 0 0 204.067 1.700 10 30 BDEERN Cn1ccc(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000124763742 350712758 /nfs/dbraw/zinc/71/27/58/350712758.db2.gz KGOJRGUYVRZLLK-MWLCHTKSSA-N 0 0 204.277 1.202 10 30 BDEERN Cn1c(Cl)cnc1[C@@H]1CC[C@@](C)(C=O)O1 ZINC000306731176 350899618 /nfs/dbraw/zinc/89/96/18/350899618.db2.gz QMQHBXIQGBMLFD-XVKPBYJWSA-N 0 0 228.679 1.883 10 30 BDEERN N#Cc1cccc([C@@H]2CCCN(C(N)=O)C2)c1 ZINC000616620166 350934700 /nfs/dbraw/zinc/93/47/00/350934700.db2.gz OLBZOCINAPBCCI-GFCCVEGCSA-N 0 0 229.283 1.816 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H](CC#N)C1 ZINC000397618105 350952209 /nfs/dbraw/zinc/95/22/09/350952209.db2.gz KLPIXTNYBJERJM-UTUOFQBUSA-N 0 0 236.315 1.564 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCc1csnn1 ZINC000398229652 351017162 /nfs/dbraw/zinc/01/71/62/351017162.db2.gz HNXWHNRQFXGQDK-PSASIEDQSA-N 0 0 222.317 1.710 10 30 BDEERN CN1C(=O)CC[C@@H](Nc2ccc(C#N)cc2)C1=O ZINC000090030825 362994058 /nfs/dbraw/zinc/99/40/58/362994058.db2.gz AFHKHULGXJHLAC-LLVKDONJSA-N 0 0 243.266 1.118 10 30 BDEERN CC(=O)N1CCN[C@H](c2cccc(C#N)c2)C1 ZINC000616634974 351117934 /nfs/dbraw/zinc/11/79/34/351117934.db2.gz GZHJVMOEZOIWIW-ZDUSSCGKSA-N 0 0 229.283 1.051 10 30 BDEERN Cc1nnsc1CN1CCC[C@@H](C=O)C1 ZINC000306812165 351081681 /nfs/dbraw/zinc/08/16/81/351081681.db2.gz YLHATVDGJNAUTM-SECBINFHSA-N 0 0 225.317 1.257 10 30 BDEERN CCN1CCO[C@H](c2ccccc2C#N)C1 ZINC000616643213 351155901 /nfs/dbraw/zinc/15/59/01/351155901.db2.gz FGZIRCMVWDHLFX-ZDUSSCGKSA-N 0 0 216.284 1.951 10 30 BDEERN CC(C)[C@]1(C)C[C@@H]1NC(=O)C#CBr ZINC000306857494 351183377 /nfs/dbraw/zinc/18/33/77/351183377.db2.gz ZXEMLKPVHQFMCW-WPRPVWTQSA-N 0 0 244.132 1.893 10 30 BDEERN C[C@@H](CC#N)N(C)c1nc(Cl)nc(Cl)n1 ZINC000063097706 351140273 /nfs/dbraw/zinc/14/02/73/351140273.db2.gz ZUKJTKBLRYOIHU-YFKPBYRVSA-N 0 0 246.101 1.917 10 30 BDEERN CC(=O)N1CCNC[C@H]1c1ccccc1C#N ZINC000616638736 351141212 /nfs/dbraw/zinc/14/12/12/351141212.db2.gz IPADSCCFQXCPPJ-ZDUSSCGKSA-N 0 0 229.283 1.051 10 30 BDEERN CS(=O)(=O)c1ccc(SCC=O)cc1 ZINC000063131538 351246424 /nfs/dbraw/zinc/24/64/24/351246424.db2.gz LIAYBGKQSWKRTQ-UHFFFAOYSA-N 0 0 230.310 1.381 10 30 BDEERN O=C1c2ccsc2CCN1CCS ZINC000306912300 351324219 /nfs/dbraw/zinc/32/42/19/351324219.db2.gz RTAAVFDGEWFMJQ-UHFFFAOYSA-N 0 0 213.327 1.676 10 30 BDEERN C=C[C@H](C)N1CC[C@H](C)[S@](=O)CC1 ZINC000306919693 351329253 /nfs/dbraw/zinc/32/92/53/351329253.db2.gz FDTLMUCBSYZGTO-OUJBWJOFSA-N 0 0 201.335 1.404 10 30 BDEERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)C1=CCCO1 ZINC000168362347 351390895 /nfs/dbraw/zinc/39/08/95/351390895.db2.gz LRANHVHMXPMKBQ-PKIKSRDPSA-N 0 0 210.273 1.919 10 30 BDEERN N#Cc1cnc([C@H]2CCCOC2)nc1Cl ZINC000307028249 351436457 /nfs/dbraw/zinc/43/64/57/351436457.db2.gz MSGGUDNPIOZYJU-ZETCQYMHSA-N 0 0 223.663 1.896 10 30 BDEERN C[C@@H]1CC[C@](C=O)(Cc2ncnn2C)C1 ZINC000307036474 351437925 /nfs/dbraw/zinc/43/79/25/351437925.db2.gz XIRXWNINCIBDJI-MWLCHTKSSA-N 0 0 207.277 1.363 10 30 BDEERN N#Cc1ccnc(NCC(F)(F)F)n1 ZINC000231896287 351442506 /nfs/dbraw/zinc/44/25/06/351442506.db2.gz NXONAHKEGUXSQD-UHFFFAOYSA-N 0 0 202.139 1.322 10 30 BDEERN C=CCNC(=O)Nc1nc(C(C)=O)cs1 ZINC000307140657 351497287 /nfs/dbraw/zinc/49/72/87/351497287.db2.gz JAQGJMZCHOJBAU-UHFFFAOYSA-N 0 0 225.273 1.653 10 30 BDEERN N#CCc1c[nH]c(C(F)(F)F)cc1=O ZINC000307112150 351484572 /nfs/dbraw/zinc/48/45/72/351484572.db2.gz OWJXWMMHLISHRI-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN Cn1c(=O)oc2cc(CCS)ccc21 ZINC000077303305 180612592 /nfs/dbraw/zinc/61/25/92/180612592.db2.gz FZBFZQMSTOVYEV-UHFFFAOYSA-N 0 0 209.270 1.604 10 30 BDEERN CC(C)C1(NC(=O)C#CBr)CC1 ZINC000307201160 351602306 /nfs/dbraw/zinc/60/23/06/351602306.db2.gz ZSMUDUBZQMJCCL-UHFFFAOYSA-N 0 0 230.105 1.647 10 30 BDEERN C=CCO[C@@H](C)CNC(=O)C(F)(F)F ZINC000307236823 351724718 /nfs/dbraw/zinc/72/47/18/351724718.db2.gz NXQHVICRTKOFHJ-LURJTMIESA-N 0 0 211.183 1.256 10 30 BDEERN N#CC1CCN(c2ncccc2N)CC1 ZINC000205424832 363084254 /nfs/dbraw/zinc/08/42/54/363084254.db2.gz XREDELUBJSOLDR-UHFFFAOYSA-N 0 0 202.261 1.404 10 30 BDEERN Cc1nn(C)cc1[C@H]1CCC[C@H](C=O)O1 ZINC000307254432 351788476 /nfs/dbraw/zinc/78/84/76/351788476.db2.gz XVMSPSASZQELOX-MWLCHTKSSA-N 0 0 208.261 1.538 10 30 BDEERN COc1ccnc(C#N)c1C(F)(F)F ZINC000307345803 352097758 /nfs/dbraw/zinc/09/77/58/352097758.db2.gz OIPIQHNCQJUNIQ-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC(C)(C)C#CC[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000300923796 363150488 /nfs/dbraw/zinc/15/04/88/363150488.db2.gz ZWNSOSONAMQZGI-SNVBAGLBSA-N 0 0 209.289 1.585 10 30 BDEERN C[C@@H]1C[C@@H](OC(=O)CS)C[C@H](C)O1 ZINC000300226281 352556972 /nfs/dbraw/zinc/55/69/72/352556972.db2.gz USGQNNBHXOFEGP-RNLVFQAGSA-N 0 0 204.291 1.415 10 30 BDEERN CCC[S@](=O)N1CCCC[C@@H]1C#N ZINC000307421069 352590392 /nfs/dbraw/zinc/59/03/92/352590392.db2.gz HRTFTDHQGDIEIZ-RNCFNFMXSA-N 0 0 200.307 1.438 10 30 BDEERN CO[C@@H]1C[C@@H](NC(=O)[C@H](C)S)C1(C)C ZINC000300380346 352561541 /nfs/dbraw/zinc/56/15/41/352561541.db2.gz CXVOXNQGWOWWEV-XLPZGREQSA-N 0 0 217.334 1.234 10 30 BDEERN CC[C@H](S)C(=O)N[C@H]1CCOC[C@H]1C ZINC000307531585 352638353 /nfs/dbraw/zinc/63/83/53/352638353.db2.gz XSMFXXXIUZPHCK-VGMNWLOBSA-N 0 0 217.334 1.236 10 30 BDEERN C[C@@H]1CCC[C@H]1NC(=O)C#CBr ZINC000307630059 352711595 /nfs/dbraw/zinc/71/15/95/352711595.db2.gz XYYNSFVUGAAACK-HTQZYQBOSA-N 0 0 230.105 1.647 10 30 BDEERN CC#CCCNc1ncnc(N)c1Cl ZINC000232473088 352740918 /nfs/dbraw/zinc/74/09/18/352740918.db2.gz CZDXNIOKXLIXKM-UHFFFAOYSA-N 0 0 210.668 1.538 10 30 BDEERN COc1ccc(OCc2nc(CC#N)no2)cc1 ZINC000073641473 187940466 /nfs/dbraw/zinc/94/04/66/187940466.db2.gz PQRXRIACGSOKKM-UHFFFAOYSA-N 0 0 245.238 1.723 10 30 BDEERN CC(C)(O)c1ccnc(C#N)c1Br ZINC000095935298 187975061 /nfs/dbraw/zinc/97/50/61/187975061.db2.gz SDHVLMUETRLUPA-UHFFFAOYSA-N 0 0 241.088 1.943 10 30 BDEERN N#CCCCNC(=O)c1ccc(N)cc1 ZINC000054138615 188006997 /nfs/dbraw/zinc/00/69/97/188006997.db2.gz FLJMJRXXRIDIDL-UHFFFAOYSA-N 0 0 203.245 1.302 10 30 BDEERN N#C[C@]1(NC[C@@H]2CCCO2)CCCSC1 ZINC000061590378 188012585 /nfs/dbraw/zinc/01/25/85/188012585.db2.gz RAAIKVCTCSVROI-WDEREUQCSA-N 0 0 226.345 1.544 10 30 BDEERN CC1(C)Oc2ccc(C#N)cc2CC1=O ZINC000034386666 188013055 /nfs/dbraw/zinc/01/30/55/188013055.db2.gz IGZIPBSFZMFFPU-UHFFFAOYSA-N 0 0 201.225 1.841 10 30 BDEERN N#Cc1ccc(Cl)cc1-n1ccc(N)n1 ZINC000062786349 188013593 /nfs/dbraw/zinc/01/35/93/188013593.db2.gz AMUISDYXQKCZNR-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN O=S1(=O)C[C@H](S)c2ccccc21 ZINC000307748793 353126261 /nfs/dbraw/zinc/12/62/61/353126261.db2.gz DDSNNDJGTIEVSH-ZETCQYMHSA-N 0 0 200.284 1.445 10 30 BDEERN C/C=C/C(=O)c1c(Br)nnn1C ZINC000232560549 353133761 /nfs/dbraw/zinc/13/37/61/353133761.db2.gz FPISNZBTIHZINK-ONEGZZNKSA-N 0 0 230.065 1.336 10 30 BDEERN N#CCCCN1CCc2ccc(N)cc21 ZINC000019875099 188004678 /nfs/dbraw/zinc/00/46/78/188004678.db2.gz LBGOBEHMJPAYFT-UHFFFAOYSA-N 0 0 201.273 1.935 10 30 BDEERN CC(=O)N[C@@H](C)c1ccc(C#CCO)cc1 ZINC000049588460 188046325 /nfs/dbraw/zinc/04/63/25/188046325.db2.gz HRBIPXRPSVCQHK-JTQLQIEISA-N 0 0 217.268 1.228 10 30 BDEERN C#CCS(=O)(=O)c1ccccc1OC ZINC000075492028 188048849 /nfs/dbraw/zinc/04/88/49/188048849.db2.gz SDPAUTSDLAKLSK-UHFFFAOYSA-N 0 0 210.254 1.102 10 30 BDEERN C=C[C@H](O)CCOC(=O)NC(C)(C)C ZINC000216130260 188052063 /nfs/dbraw/zinc/05/20/63/188052063.db2.gz FGCZETFHQREBPP-QMMMGPOBSA-N 0 0 201.266 1.448 10 30 BDEERN O=C[C@@]1([C@@H]2CCSC2)CCCOC1 ZINC000405266533 353153774 /nfs/dbraw/zinc/15/37/74/353153774.db2.gz RMXISRCWAMKVJH-ZJUUUORDSA-N 0 0 200.303 1.735 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CCOC[C@H]2C ZINC000301048860 538111221 /nfs/dbraw/zinc/11/12/21/538111221.db2.gz ZIQGALXXTIWINZ-USWWRNFRSA-N 0 0 228.288 1.380 10 30 BDEERN F[C@H](C(F)(F)F)C(F)(F)OC[C@@H]1CO1 ZINC000080440371 180943125 /nfs/dbraw/zinc/94/31/25/180943125.db2.gz JMOAWAFFKGTPJU-IUYQGCFVSA-N 0 0 224.100 1.895 10 30 BDEERN C=CCSCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000190483664 353398753 /nfs/dbraw/zinc/39/87/53/353398753.db2.gz YQNZIPGVGXVJNH-MNOVXSKESA-N 0 0 243.372 1.837 10 30 BDEERN C#CCCCC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000192114594 353542656 /nfs/dbraw/zinc/54/26/56/353542656.db2.gz UGLDSPUMBGWGPL-LBPRGKRZSA-N 0 0 246.314 1.245 10 30 BDEERN N#CC1(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000035676813 181030653 /nfs/dbraw/zinc/03/06/53/181030653.db2.gz DVRFMCBQXIKXKS-UHFFFAOYSA-N 0 0 243.234 1.795 10 30 BDEERN N#CC1(NC(=O)[C@H]2CCCO2)CCCCCC1 ZINC000040221505 181029451 /nfs/dbraw/zinc/02/94/51/181029451.db2.gz SEVJXPBFSXKLFH-LLVKDONJSA-N 0 0 236.315 1.898 10 30 BDEERN N#CCCCC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000408234678 181035139 /nfs/dbraw/zinc/03/51/39/181035139.db2.gz DVHJEQHEWPVUJS-HBNTYKKESA-N 0 0 222.288 1.364 10 30 BDEERN N#CCCN1CCc2ccccc2C1=O ZINC000057490685 181038183 /nfs/dbraw/zinc/03/81/83/181038183.db2.gz QYGZUCFZKGQUBR-UHFFFAOYSA-N 0 0 200.241 1.599 10 30 BDEERN N#CCN(CC#N)Cc1ccc(N)cc1 ZINC000019394424 181040760 /nfs/dbraw/zinc/04/07/60/181040760.db2.gz AWMZGCJPOAUMPB-UHFFFAOYSA-N 0 0 200.245 1.118 10 30 BDEERN N#CCNCc1ccccc1-n1cccn1 ZINC000040495680 181043214 /nfs/dbraw/zinc/04/32/14/181043214.db2.gz JVAUZHJNTLHBFA-UHFFFAOYSA-N 0 0 212.256 1.485 10 30 BDEERN N#CCc1c(=O)[nH]cnc1C(F)(F)F ZINC000075891092 181047458 /nfs/dbraw/zinc/04/74/58/181047458.db2.gz CRLBSMHUCFQFBK-UHFFFAOYSA-N 0 0 203.123 1.267 10 30 BDEERN N#CCc1nc(Cc2ccc([N+](=O)[O-])cc2)no1 ZINC000073641203 181050021 /nfs/dbraw/zinc/05/00/21/181050021.db2.gz NJRZNWQYBWFOGP-UHFFFAOYSA-N 0 0 244.210 1.635 10 30 BDEERN N#CCc1noc([C@@H]2COc3ccccc3O2)n1 ZINC000073641311 181050673 /nfs/dbraw/zinc/05/06/73/181050673.db2.gz PDUJMJYMCIZXRZ-JTQLQIEISA-N 0 0 243.222 1.648 10 30 BDEERN N#C[C@@H](N)COc1ccc2c(c1)CCC2 ZINC000019665920 181056323 /nfs/dbraw/zinc/05/63/23/181056323.db2.gz BVDYXOVJTKOVDV-LLVKDONJSA-N 0 0 202.257 1.405 10 30 BDEERN N#C[C@@H](NC[C@@H]1CCCO1)c1ccc(O)cc1 ZINC000037940096 181057194 /nfs/dbraw/zinc/05/71/94/181057194.db2.gz IZPGERLUCCCGFJ-QWHCGFSZSA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@H](N)CCOc1cc(F)cc(F)c1 ZINC000062451170 181064474 /nfs/dbraw/zinc/06/44/74/181064474.db2.gz IHZGWLYGCHZFGL-SECBINFHSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@H](N)CCOc1ccc([N+](=O)[O-])c(F)c1 ZINC000062449862 181064874 /nfs/dbraw/zinc/06/48/74/181064874.db2.gz AVAHOTKGEGKHHI-SSDOTTSWSA-N 0 0 239.206 1.354 10 30 BDEERN N#C[C@H](NCCO)c1ccc(O)c(Cl)c1 ZINC000053708234 181066337 /nfs/dbraw/zinc/06/63/37/181066337.db2.gz WWPLSJVUKVOSIW-VIFPVBQESA-N 0 0 226.663 1.192 10 30 BDEERN N#C[C@@H]1CC(=O)N(c2cccc(F)c2)C1 ZINC000011894386 181058185 /nfs/dbraw/zinc/05/81/85/181058185.db2.gz YPCYLOIQRCWHJQ-QMMMGPOBSA-N 0 0 204.204 1.702 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1cccs1 ZINC000057493932 181059616 /nfs/dbraw/zinc/05/96/16/181059616.db2.gz BXCOYTNNGHAOEN-QMMMGPOBSA-N 0 0 206.270 1.876 10 30 BDEERN N#C[C@@H]1CN1C(=O)NCc1ccccc1 ZINC000027558798 181061072 /nfs/dbraw/zinc/06/10/72/181061072.db2.gz SICCYKUKUARSED-IAPIXIRKSA-N 0 0 201.229 1.104 10 30 BDEERN N#C[C@@]1(NCc2cccs2)CCN(C2CC2)C1 ZINC000061990934 181062634 /nfs/dbraw/zinc/06/26/34/181062634.db2.gz GRFZGACGSFEAIN-ZDUSSCGKSA-N 0 0 247.367 1.968 10 30 BDEERN N#Cc1c(Br)[nH]c2ncnc(N)c12 ZINC000034614415 181072637 /nfs/dbraw/zinc/07/26/37/181072637.db2.gz NVJFFHZJCFOMTJ-UHFFFAOYSA-N 0 0 238.048 1.174 10 30 BDEERN O=C(NC[C@H]1CCCC1=O)[C@]1(O)CCSC1 ZINC000330094783 133996431 /nfs/dbraw/zinc/99/64/31/133996431.db2.gz UGGCZBNBFJWRIU-KCJUWKMLSA-N 0 0 243.328 1.180 10 30 BDEERN N#C[C@H]1CCCN1C(=O)Cc1ccc(F)cc1 ZINC000057520150 181069283 /nfs/dbraw/zinc/06/92/83/181069283.db2.gz CDDTZORGHQNNNO-GFCCVEGCSA-N 0 0 232.258 1.883 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cnccn1 ZINC000061892650 181069816 /nfs/dbraw/zinc/06/98/16/181069816.db2.gz AHNVEVWWIMDPIG-MWLCHTKSSA-N 0 0 202.261 1.258 10 30 BDEERN N#Cc1cc(C(N)=O)ccc1OC1CC1 ZINC000095734958 181084703 /nfs/dbraw/zinc/08/47/03/181084703.db2.gz ADUKTXQCWBFCEH-UHFFFAOYSA-N 0 0 202.213 1.198 10 30 BDEERN N#Cc1cc(Cl)ccc1Nc1ncnc(N)n1 ZINC000000090044 181086904 /nfs/dbraw/zinc/08/69/04/181086904.db2.gz FUNPKIBUSUGCJB-UHFFFAOYSA-N 0 0 246.661 1.722 10 30 BDEERN N#Cc1cc[n+]([O-])cc1Oc1ccccc1 ZINC000027985767 181094229 /nfs/dbraw/zinc/09/42/29/181094229.db2.gz NBIRHZIUKTUDJN-UHFFFAOYSA-N 0 0 212.208 1.984 10 30 BDEERN N#Cc1cc(N)cnc1NCc1nccs1 ZINC000041012256 181089467 /nfs/dbraw/zinc/08/94/67/181089467.db2.gz IQAXGAYJYKUHDC-UHFFFAOYSA-N 0 0 231.284 1.604 10 30 BDEERN N#Cc1cc(OC2CC2)ccc1C(N)=O ZINC000095734759 181091274 /nfs/dbraw/zinc/09/12/74/181091274.db2.gz MUMUHLMJVGHODQ-UHFFFAOYSA-N 0 0 202.213 1.198 10 30 BDEERN N#Cc1ccc(C[C@H]2COCC[C@@H]2O)cc1 ZINC000095078318 181110946 /nfs/dbraw/zinc/11/09/46/181110946.db2.gz SIJIXMUNJDMZPI-STQMWFEESA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1ccc(NC[C@@H]2CCOC2)c(N)c1 ZINC000061146733 181122733 /nfs/dbraw/zinc/12/27/33/181122733.db2.gz UIJGXTNCYZONEI-JTQLQIEISA-N 0 0 217.272 1.589 10 30 BDEERN N#Cc1ccc(F)c(C[NH2+]CCCC(=O)[O-])c1 ZINC000035415423 181112925 /nfs/dbraw/zinc/11/29/25/181112925.db2.gz OEKQVOOVEUZFDX-UHFFFAOYSA-N 0 0 236.246 1.652 10 30 BDEERN N#Cc1ccc(F)c(CN2CCOC2=O)c1 ZINC000019841287 181113367 /nfs/dbraw/zinc/11/33/67/181113367.db2.gz GKMGQZIVXLGXPY-UHFFFAOYSA-N 0 0 220.203 1.650 10 30 BDEERN N#Cc1ccc(N2CCCN2)cc1Cl ZINC000307012172 181115790 /nfs/dbraw/zinc/11/57/90/181115790.db2.gz LZMHKKOJTXQIIH-UHFFFAOYSA-N 0 0 207.664 1.926 10 30 BDEERN N#Cc1ccc(N2C[C@@H](F)C[C@H]2CO)cc1 ZINC000336335115 181116050 /nfs/dbraw/zinc/11/60/50/181116050.db2.gz FQLCDXPHFDDUEN-JQWIXIFHSA-N 0 0 220.247 1.467 10 30 BDEERN N#Cc1ccc(NC2CCS(=O)CC2)cc1 ZINC000042335741 181119472 /nfs/dbraw/zinc/11/94/72/181119472.db2.gz NTDGFGIKTIZTCY-UHFFFAOYSA-N 0 0 234.324 1.881 10 30 BDEERN N#Cc1ccc(O[C@@H]2CCC[C@H]2O)cc1 ZINC000037690287 181128259 /nfs/dbraw/zinc/12/82/59/181128259.db2.gz BZSQLBGIFQSQOG-VXGBXAGGSA-N 0 0 203.241 1.850 10 30 BDEERN N#Cc1cccc(N[C@@H]2CCCCNC2=O)c1 ZINC000020051520 181142124 /nfs/dbraw/zinc/14/21/24/181142124.db2.gz FHIRLNQUCLOITK-GFCCVEGCSA-N 0 0 229.283 1.639 10 30 BDEERN N#Cc1cccc(OCCc2c[nH]cn2)c1 ZINC000013758820 181143402 /nfs/dbraw/zinc/14/34/02/181143402.db2.gz WOKQBHSJSKUWNS-UHFFFAOYSA-N 0 0 213.240 1.903 10 30 BDEERN N#Cc1ccccc1N(CC(N)=O)C1CCCC1 ZINC000042438876 181146666 /nfs/dbraw/zinc/14/66/66/181146666.db2.gz UEEMOXRXGDCNKO-UHFFFAOYSA-N 0 0 243.310 1.793 10 30 BDEERN N#Cc1ccccc1OCCC(=O)NC1CC1 ZINC000054049929 181148657 /nfs/dbraw/zinc/14/86/57/181148657.db2.gz BWCSXFTYWCMUOW-UHFFFAOYSA-N 0 0 230.267 1.606 10 30 BDEERN N#Cc1ccccc1NCc1cncnc1 ZINC000054766960 181148752 /nfs/dbraw/zinc/14/87/52/181148752.db2.gz GIORDEWVYPHQFR-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN Clc1csc(C=Nn2cncn2)n1 ZINC000308200187 354829220 /nfs/dbraw/zinc/82/92/20/354829220.db2.gz XLSOXCAGABOPFZ-UHFFFAOYSA-N 0 0 213.653 1.270 10 30 BDEERN N#Cc1ccnc(Oc2ccccc2C(N)=O)c1 ZINC000019513640 181158261 /nfs/dbraw/zinc/15/82/61/181158261.db2.gz SMAYSPMIMHDZTP-UHFFFAOYSA-N 0 0 239.234 1.844 10 30 BDEERN N#Cc1ccsc1NCc1ncc[nH]1 ZINC000083344180 181161439 /nfs/dbraw/zinc/16/14/39/181161439.db2.gz WZLYNRQZCBGVGO-UHFFFAOYSA-N 0 0 204.258 1.955 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCCCC[C@H]2CO)cn1 ZINC000126928480 181163497 /nfs/dbraw/zinc/16/34/97/181163497.db2.gz MRQZXPNDLAJYFZ-CMPLNLGQSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1ncccc1CN1CCO[C@H]2CCC[C@@H]21 ZINC000061664542 181170580 /nfs/dbraw/zinc/17/05/80/181170580.db2.gz QQQDUAADVLQDNK-KBPBESRZSA-N 0 0 243.310 1.707 10 30 BDEERN N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N ZINC000089064085 181167438 /nfs/dbraw/zinc/16/74/38/181167438.db2.gz ZACZWSYZWBDCTP-UHFFFAOYSA-N 0 0 230.183 1.704 10 30 BDEERN N#Cc1nccn1-c1ccc([N+](=O)[O-])cc1 ZINC000075847130 181173041 /nfs/dbraw/zinc/17/30/41/181173041.db2.gz MMCKCKHUMCBZDS-UHFFFAOYSA-N 0 0 214.184 1.652 10 30 BDEERN N#Cc1ncn(-c2nc3ccc(N)cc3s2)n1 ZINC000063104809 181176249 /nfs/dbraw/zinc/17/62/49/181176249.db2.gz BDFNXGOMNVVYDT-UHFFFAOYSA-N 0 0 242.267 1.331 10 30 BDEERN N/C(=N\O)c1cccc(Cn2cccn2)c1 ZINC000019438175 181181190 /nfs/dbraw/zinc/18/11/90/181181190.db2.gz VVSCNEHOEGIUIU-UHFFFAOYSA-N 0 0 216.244 1.026 10 30 BDEERN NN=C(N)c1nc2cc(F)ccc2s1 ZINC000075851470 181184181 /nfs/dbraw/zinc/18/41/81/181184181.db2.gz LMJRLSGQPXYLKN-UHFFFAOYSA-N 0 0 210.237 1.014 10 30 BDEERN N/C(COc1ccc2c(c1)CCCC2)=N\O ZINC000041233954 181184363 /nfs/dbraw/zinc/18/43/63/181184363.db2.gz DGDPJYMPLOSIIB-UHFFFAOYSA-N 0 0 220.272 1.691 10 30 BDEERN N/C(=N\O)c1ccc(Sc2ccccn2)nc1 ZINC000019847831 181181559 /nfs/dbraw/zinc/18/15/59/181181559.db2.gz FZJMVNRCLFCQNI-UHFFFAOYSA-N 0 0 246.295 1.722 10 30 BDEERN N/C(=N\O)c1ccc(N2CCCCCC2)nc1 ZINC000019485847 181181744 /nfs/dbraw/zinc/18/17/44/181181744.db2.gz ZYDDITWJWBMWEO-UHFFFAOYSA-N 0 0 234.303 1.557 10 30 BDEERN N/C(CCOc1ccc([N+](=O)[O-])cc1F)=N\O ZINC000038082049 181182597 /nfs/dbraw/zinc/18/25/97/181182597.db2.gz YPBDZLSVBPKHHX-UHFFFAOYSA-N 0 0 243.194 1.249 10 30 BDEERN N/C(CC[N@@H+]1CCOc2ccccc2C1)=N\O ZINC000063012762 181183014 /nfs/dbraw/zinc/18/30/14/181183014.db2.gz XHQVLXVJLGRXLS-UHFFFAOYSA-N 0 0 235.287 1.018 10 30 BDEERN NC(N=O)NN=Cc1ccccc1Cl ZINC000026842022 181199994 /nfs/dbraw/zinc/19/99/94/181199994.db2.gz ALAQACZXYPDFRN-VZUCSPMQSA-N 0 0 212.640 1.177 10 30 BDEERN N=C1NC(=O)C(=CC(=O)c2ccccc2)O1 ZINC000083317447 181206583 /nfs/dbraw/zinc/20/65/83/181206583.db2.gz JKUCUGXJJULEAH-RMKNXTFCSA-N 0 0 216.196 1.675 10 30 BDEERN C=C(Br)CNc1cnc(N)cn1 ZINC000168408581 355792114 /nfs/dbraw/zinc/79/21/14/355792114.db2.gz NTZRQYLYNIAJMH-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN COCCNc1cc(C)nc(C)c1C#N ZINC000087975025 356380794 /nfs/dbraw/zinc/38/07/94/356380794.db2.gz VROPYLGCXBHBMN-UHFFFAOYSA-N 0 0 205.261 1.628 10 30 BDEERN Cc1cc(N[C@H]2CCOC2)c(C#N)c(C)n1 ZINC000087975140 356384761 /nfs/dbraw/zinc/38/47/61/356384761.db2.gz YUBGGTJGVBSCFK-JTQLQIEISA-N 0 0 217.272 1.771 10 30 BDEERN C[C@H]1SCCN(S(=O)(=O)CCC#N)[C@H]1C ZINC000336275977 134141884 /nfs/dbraw/zinc/14/18/84/134141884.db2.gz AALYVZLCHKGBJS-DTWKUNHWSA-N 0 0 248.373 1.056 10 30 BDEERN CCc1ccc2c(c1)C(=O)O[C@@H](C#N)C2 ZINC000125256183 538467738 /nfs/dbraw/zinc/46/77/38/538467738.db2.gz UDABBBDXHGNRIH-SNVBAGLBSA-N 0 0 201.225 1.854 10 30 BDEERN CCn1ccnc1Cn1ccnc1C#N ZINC000094939713 363532738 /nfs/dbraw/zinc/53/27/38/363532738.db2.gz YNOIOOOVYOGJLM-UHFFFAOYSA-N 0 0 201.233 1.019 10 30 BDEERN N#C[C@H]1Cc2cc(Cl)ccc2C(=O)O1 ZINC000125271152 538468182 /nfs/dbraw/zinc/46/81/82/538468182.db2.gz JXYVBDNHCZULGY-MRVPVSSYSA-N 0 0 207.616 1.945 10 30 BDEERN COc1ccc2c(c1)C[C@H](C#N)OC2=O ZINC000125269705 538468193 /nfs/dbraw/zinc/46/81/93/538468193.db2.gz NHWZBTRRBUFTQK-SECBINFHSA-N 0 0 203.197 1.300 10 30 BDEERN C[C@H]1CCN(C(C)(C)C#N)CC[S@]1=O ZINC000336565827 134149971 /nfs/dbraw/zinc/14/99/71/134149971.db2.gz QVJILIZGGDYMEA-LKFCYVNXSA-N 0 0 214.334 1.131 10 30 BDEERN C=C(Cl)Cn1c(=O)cc(C)[nH]c1=O ZINC000307710642 356696711 /nfs/dbraw/zinc/69/67/11/356696711.db2.gz QKTNDNARWVNKEG-UHFFFAOYSA-N 0 0 200.625 1.010 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCO[C@@H](C)C2 ZINC000220826265 538547450 /nfs/dbraw/zinc/54/74/50/538547450.db2.gz JRXVNKAHBZFJNP-WCQGTBRESA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CC(C)(C)OC2(C)C ZINC000086928248 538562326 /nfs/dbraw/zinc/56/23/26/538562326.db2.gz GETMCDNTPFYXNM-QPUJVOFHSA-N 0 0 228.288 1.665 10 30 BDEERN COC(=O)[C@H]1O[C@@]12CCOc1ccccc12 ZINC000084324236 538530121 /nfs/dbraw/zinc/53/01/21/538530121.db2.gz RPJNRTFRAHEHGX-ZYHUDNBSSA-N 0 0 220.224 1.236 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12COCC2(C)C ZINC000312968179 538571831 /nfs/dbraw/zinc/57/18/31/538571831.db2.gz IZGLXRGUFXOJMS-NEPJUHHUSA-N 0 0 228.288 1.380 10 30 BDEERN CCC(C#N)(CC)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000089170127 357044467 /nfs/dbraw/zinc/04/44/67/357044467.db2.gz XMYJYMHTNAWVDV-QWRGUYRKSA-N 0 0 238.331 1.594 10 30 BDEERN CC(=O)/C=C1/CCC[C@H]1S(C)(=O)=O ZINC000160492930 357007087 /nfs/dbraw/zinc/00/70/87/357007087.db2.gz FCFCQUTYTWODAY-JGAIRUGNSA-N 0 0 202.275 1.099 10 30 BDEERN CCOC(=O)[C@H]1O[C@@]1(C)c1ccc(F)cn1 ZINC000156529487 538787071 /nfs/dbraw/zinc/78/70/71/538787071.db2.gz JTNFMFAKLZXXHB-KOLCDFICSA-N 0 0 225.219 1.398 10 30 BDEERN CN(C)[C@H](C#N)c1ccc(Br)cn1 ZINC000130022705 357151700 /nfs/dbraw/zinc/15/17/00/357151700.db2.gz SIPCEWNQZWAGOH-SECBINFHSA-N 0 0 240.104 1.970 10 30 BDEERN C#CC(=O)[C@@H]1CS[C@H](C)[C@H](C)S1 ZINC000300030755 357174334 /nfs/dbraw/zinc/17/43/34/357174334.db2.gz RPWBNCQZNHBRCJ-FJXKBIBVSA-N 0 0 200.328 1.814 10 30 BDEERN Cc1nn(C)cc1CN[C@H]1CCCC[C@H]1C#N ZINC000168723956 357197991 /nfs/dbraw/zinc/19/79/91/357197991.db2.gz KREGYTAMPFSFRC-AAEUAGOBSA-N 0 0 232.331 1.901 10 30 BDEERN C#CCNC(=O)N1CCC[C@@H](c2nccs2)C1 ZINC000114817739 134198510 /nfs/dbraw/zinc/19/85/10/134198510.db2.gz UGBCEGAFBYJCDD-SNVBAGLBSA-N 0 0 249.339 1.665 10 30 BDEERN N#Cc1cnc2c(Br)cccn12 ZINC000260481548 538844733 /nfs/dbraw/zinc/84/47/33/538844733.db2.gz UVZIWQMDKUZRPL-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN CC(=O)c1sc(N(C)C)c(C#N)c1N ZINC000082376114 166493583 /nfs/dbraw/zinc/49/35/83/166493583.db2.gz HBHIGVCGYRMXQO-UHFFFAOYSA-N 0 0 209.274 1.471 10 30 BDEERN CC(C)SCC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000610496569 357956361 /nfs/dbraw/zinc/95/63/61/357956361.db2.gz CYHANLOEKOPHQS-VHSXEESVSA-N 0 0 226.345 1.936 10 30 BDEERN COC[C@@H](C)C(=O)N(C)c1cccc(C#N)c1 ZINC000103386346 358047603 /nfs/dbraw/zinc/04/76/03/358047603.db2.gz BGCYTFBSUFIPKE-SNVBAGLBSA-N 0 0 232.283 1.804 10 30 BDEERN C[C@H](CCc1ccccc1)OS(C)(=O)=O ZINC000038857327 358202076 /nfs/dbraw/zinc/20/20/76/358202076.db2.gz XTNALCQQOWHSBI-SNVBAGLBSA-N 0 0 228.313 1.984 10 30 BDEERN O=C1CCCN1CCC/N=C/c1ccco1 ZINC000584613589 358278205 /nfs/dbraw/zinc/27/82/05/358278205.db2.gz YLBSIKAIEALCMA-JLHYYAGUSA-N 0 0 220.272 1.711 10 30 BDEERN N#CCC[C@H](O)c1ccc2c(c1)OCO2 ZINC000041213316 358255527 /nfs/dbraw/zinc/25/55/27/358255527.db2.gz JCTUINCBNNKZSI-VIFPVBQESA-N 0 0 205.213 1.752 10 30 BDEERN CCOC(=O)c1ccc(OC[C@@H](O)CC#N)cc1 ZINC000584598125 358255869 /nfs/dbraw/zinc/25/58/69/358255869.db2.gz FFQTZDPEGCPNPI-NSHDSACASA-N 0 0 249.266 1.517 10 30 BDEERN C[Si](C)(C)CCOC(=O)NCCS ZINC000584600886 358257637 /nfs/dbraw/zinc/25/76/37/358257637.db2.gz MQLKKDMIEMAGES-UHFFFAOYSA-N 0 0 221.398 1.981 10 30 BDEERN C=CC[C@H](C)[C@@H](CC1CC1)S(N)(=O)=O ZINC000584601759 358259365 /nfs/dbraw/zinc/25/93/65/358259365.db2.gz CMLGSLCCBSIYQR-WCBMZHEXSA-N 0 0 217.334 1.656 10 30 BDEERN C=CC[C@@H](C)[C@H](CC1CC1)S(N)(=O)=O ZINC000584601758 358259484 /nfs/dbraw/zinc/25/94/84/358259484.db2.gz CMLGSLCCBSIYQR-SCZZXKLOSA-N 0 0 217.334 1.656 10 30 BDEERN C=CCOc1c(C(=O)OC)cccc1[N+](=O)[O-] ZINC000584606691 358266015 /nfs/dbraw/zinc/26/60/15/358266015.db2.gz IAQUFTRAHQZTPS-UHFFFAOYSA-N 0 0 237.211 1.946 10 30 BDEERN C#CCOc1ccc(C(=O)OC)c(O)c1OC ZINC000584606785 358266497 /nfs/dbraw/zinc/26/64/97/358266497.db2.gz TZOOVVSDQISZIE-UHFFFAOYSA-N 0 0 236.223 1.199 10 30 BDEERN C=CCOC(=O)/C=C1\CC[C@@H](OC(C)=O)C1 ZINC000584610037 358272603 /nfs/dbraw/zinc/27/26/03/358272603.db2.gz KQYPIZFCGAVLLN-RJCSOLBVSA-N 0 0 224.256 1.758 10 30 BDEERN C=C(COC)C(=O)N(C)c1ccccc1 ZINC000584622386 358290868 /nfs/dbraw/zinc/29/08/68/358290868.db2.gz QGYNWINMDGUHRX-UHFFFAOYSA-N 0 0 205.257 1.852 10 30 BDEERN Cn1ncc(C=O)c1Nc1ccccc1C#N ZINC000584623980 358291675 /nfs/dbraw/zinc/29/16/75/358291675.db2.gz IBLRVWWJEUUNPX-UHFFFAOYSA-N 0 0 226.239 1.848 10 30 BDEERN CC[C@]1(O)C=CC(=O)C(Br)=C1 ZINC000584624362 358292450 /nfs/dbraw/zinc/29/24/50/358292450.db2.gz ANJIBWPKJINARH-QMMMGPOBSA-N 0 0 217.062 1.545 10 30 BDEERN COc1ccccc1N(C)C(=O)N[C@@H](C)C#N ZINC000584630332 358299609 /nfs/dbraw/zinc/29/96/09/358299609.db2.gz WUECTHIWQNBDJI-VIFPVBQESA-N 0 0 233.271 1.753 10 30 BDEERN Cn1cc(-c2ccccc2)nc1CC=O ZINC000584648083 358302745 /nfs/dbraw/zinc/30/27/45/358302745.db2.gz XOYKWLWBELKAMU-UHFFFAOYSA-N 0 0 200.241 1.829 10 30 BDEERN COC(=O)[C@@H](N)C[C@]1(C#N)C=Nc2ccccc21 ZINC000584652074 358307209 /nfs/dbraw/zinc/30/72/09/358307209.db2.gz FDBMGCSXUXAPQO-GWCFXTLKSA-N 0 0 243.266 1.054 10 30 BDEERN C=CC[C@@H](O)c1onc(C(=O)OCC)c1C ZINC000584631923 358314227 /nfs/dbraw/zinc/31/42/27/358314227.db2.gz CKFCVAIGPVJHGW-MRVPVSSYSA-N 0 0 225.244 1.769 10 30 BDEERN C[C@@]12C=CC(=O)C[C@@H]1CCC21OCCO1 ZINC000584659909 358311902 /nfs/dbraw/zinc/31/19/02/358311902.db2.gz ZDNQDYTUOWCFKC-GXSJLCMTSA-N 0 0 208.257 1.675 10 30 BDEERN CCCOS(=O)(=O)c1cc(C)ccc1N ZINC000584644148 358329242 /nfs/dbraw/zinc/32/92/42/358329242.db2.gz UOUILSTYMOVZPH-UHFFFAOYSA-N 0 0 229.301 1.693 10 30 BDEERN Cc1[nH]c(=O)c(C(=O)NCCC#N)cc1Cl ZINC000584632322 358314779 /nfs/dbraw/zinc/31/47/79/358314779.db2.gz KIVHGHKHDARHND-UHFFFAOYSA-N 0 0 239.662 1.393 10 30 BDEERN CCCc1[nH]c(=O)c(C(=O)NCCC#N)cc1C ZINC000584632714 358315280 /nfs/dbraw/zinc/31/52/80/358315280.db2.gz MPIVMUNMMBRLKW-UHFFFAOYSA-N 0 0 247.298 1.692 10 30 BDEERN CC(C)(O)C(=O)Cc1ccc(C#N)cc1 ZINC000584634291 358318486 /nfs/dbraw/zinc/31/84/86/358318486.db2.gz TZMVPFHMPVRECQ-UHFFFAOYSA-N 0 0 203.241 1.441 10 30 BDEERN C#CC(C)(C)N1C[C@H](CO)O[C@H]1c1ccccc1 ZINC000584638462 358324127 /nfs/dbraw/zinc/32/41/27/358324127.db2.gz ABRZHKOOCNJATL-KGLIPLIRSA-N 0 0 245.322 1.790 10 30 BDEERN N#Cc1noc2c1c([N+](=O)[O-])cc([N+](=O)[O-])c2N ZINC000584640306 358326217 /nfs/dbraw/zinc/32/62/17/358326217.db2.gz WTECTMDJGDHVEC-UHFFFAOYSA-N 0 0 249.142 1.098 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CC[C@@H](C)CC1 ZINC000300225384 358569688 /nfs/dbraw/zinc/56/96/88/358569688.db2.gz JYRZZNPCYAEALA-CIUDSAMLSA-N 0 0 201.335 2.000 10 30 BDEERN CC1(C)CCN(C(=O)CS)CCS1 ZINC000231070149 358649057 /nfs/dbraw/zinc/64/90/57/358649057.db2.gz SBZMJOMDGVSVOG-UHFFFAOYSA-N 0 0 219.375 1.660 10 30 BDEERN CC(C)[C@H]1CCCN1C(=O)C#CBr ZINC000306148729 358755725 /nfs/dbraw/zinc/75/57/25/358755725.db2.gz BHGLYLOKEISFTM-SECBINFHSA-N 0 0 244.132 1.989 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000136191417 358867663 /nfs/dbraw/zinc/86/76/63/358867663.db2.gz OZSHBQPIOBGGTN-JBLDHEPKSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@@H](NC(=O)C#CBr)C1CC1 ZINC000306153282 358919018 /nfs/dbraw/zinc/91/90/18/358919018.db2.gz DVBWJHMFXNWHDN-ZCFIWIBFSA-N 0 0 216.078 1.257 10 30 BDEERN N#C[C@H](SC[C@@H](O)CO)C1CCCCC1 ZINC000177421722 134298045 /nfs/dbraw/zinc/29/80/45/134298045.db2.gz XLHRAOCLTJGRRQ-QWRGUYRKSA-N 0 0 229.345 1.545 10 30 BDEERN CCCC[C@@H]1O[C@@H](OC(C)=O)C=CC1=O ZINC000079594521 358888206 /nfs/dbraw/zinc/88/82/06/358888206.db2.gz BOHBUQCFLFIXDJ-WDEREUQCSA-N 0 0 212.245 1.590 10 30 BDEERN CN(CC#N)C(=O)[C@]1(C)CC1(Cl)Cl ZINC000306153162 358917926 /nfs/dbraw/zinc/91/79/26/358917926.db2.gz ILUZZGDIQFETAT-ZETCQYMHSA-N 0 0 221.087 1.552 10 30 BDEERN CCC1(NC(=O)C#CBr)CCC1 ZINC000306154812 358941422 /nfs/dbraw/zinc/94/14/22/358941422.db2.gz FMIIAWUQCATODH-UHFFFAOYSA-N 0 0 230.105 1.791 10 30 BDEERN Cc1cccc(C(=O)NCCS)c1N ZINC000306158140 358953317 /nfs/dbraw/zinc/95/33/17/358953317.db2.gz DHSPFNHSXIDRSQ-UHFFFAOYSA-N 0 0 210.302 1.237 10 30 BDEERN CC(C)(C)CCNC(=O)C#CBr ZINC000306194530 359022966 /nfs/dbraw/zinc/02/29/66/359022966.db2.gz WQKHYMZAXJDLBK-UHFFFAOYSA-N 0 0 232.121 1.895 10 30 BDEERN CC[C@@H](S)C(=O)NC1(C)CCOCC1 ZINC000306178199 358987371 /nfs/dbraw/zinc/98/73/71/358987371.db2.gz HDJUJIHAADYYPZ-MRVPVSSYSA-N 0 0 217.334 1.380 10 30 BDEERN O=C(C#CBr)N1CCC(F)(F)C1 ZINC000306220760 359345435 /nfs/dbraw/zinc/34/54/35/359345435.db2.gz IKPCBTXQUHLFLB-UHFFFAOYSA-N 0 0 238.031 1.210 10 30 BDEERN CSC1([C@H](O)[C@]2(C#N)CCOC2)CC1 ZINC000306224125 359347233 /nfs/dbraw/zinc/34/72/33/359347233.db2.gz SXRFZTRZXBBEPW-BDAKNGLRSA-N 0 0 213.302 1.173 10 30 BDEERN CN[C@]1(C#N)CCO[C@@H](C(F)(F)F)C1 ZINC000306239272 359407225 /nfs/dbraw/zinc/40/72/25/359407225.db2.gz QDOUYMCYCOWTGC-RNFRBKRXSA-N 0 0 208.183 1.209 10 30 BDEERN CN[C@]1(C#N)C[C@@H](C)N(Cc2ccccc2)C1 ZINC000306252184 359460613 /nfs/dbraw/zinc/46/06/13/359460613.db2.gz GSDOOPBOMKYDRA-OCCSQVGLSA-N 0 0 229.327 1.763 10 30 BDEERN C[C@@H]1C[C@@H](C)N(C(=O)C#CBr)C1 ZINC000306264127 359485752 /nfs/dbraw/zinc/48/57/52/359485752.db2.gz ZTSPITVPMMUHFJ-HTQZYQBOSA-N 0 0 230.105 1.599 10 30 BDEERN O=C(C#CBr)Nc1ccc(=O)[nH]c1 ZINC000306323527 359608189 /nfs/dbraw/zinc/60/81/89/359608189.db2.gz MVIDUUDGHMLKCL-UHFFFAOYSA-N 0 0 241.044 1.082 10 30 BDEERN N#CCNCc1cc(F)c(F)cc1F ZINC000306333474 359632504 /nfs/dbraw/zinc/63/25/04/359632504.db2.gz HTSWKVCREJXNQS-UHFFFAOYSA-N 0 0 200.163 1.717 10 30 BDEERN O=C(NO)c1cc(F)c(F)cc1Cl ZINC000306401764 359784382 /nfs/dbraw/zinc/78/43/82/359784382.db2.gz QGJMKEQAFXIOLH-UHFFFAOYSA-N 0 0 207.563 1.737 10 30 BDEERN CCO[C@]1(C=O)COCc2ccccc21 ZINC000306472718 360100699 /nfs/dbraw/zinc/10/06/99/360100699.db2.gz TXWHVGSGIRSJGD-GFCCVEGCSA-N 0 0 206.241 1.648 10 30 BDEERN O=C(C#CBr)NCCC(F)F ZINC000306469681 360087930 /nfs/dbraw/zinc/08/79/30/360087930.db2.gz VLCFABAWIJPIAD-UHFFFAOYSA-N 0 0 226.020 1.114 10 30 BDEERN Cc1ccc(O)c(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000091995386 360144789 /nfs/dbraw/zinc/14/47/89/360144789.db2.gz FHFDLDVFAFVLHH-QWRGUYRKSA-N 0 0 231.299 1.878 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1ccccc1O ZINC000093655726 360267448 /nfs/dbraw/zinc/26/74/48/360267448.db2.gz YCCYIWZFFXTDOT-NWDGAFQWSA-N 0 0 244.294 1.743 10 30 BDEERN C[S@@](=O)CC[C@@]1(C#N)CCCCC1=O ZINC000306575883 360464927 /nfs/dbraw/zinc/46/49/27/360464927.db2.gz JZJDSWGVSSQFLF-QMTHXVAHSA-N 0 0 213.302 1.408 10 30 BDEERN C[C@H](CS)CN1C(=O)C2CCC1CC2 ZINC000306594872 360514295 /nfs/dbraw/zinc/51/42/95/360514295.db2.gz JXKMWKBCYZEQPB-IDKOKCKLSA-N 0 0 213.346 1.953 10 30 BDEERN C=C1CN(C(=O)OC(C)(C)C)CC[C@H]1O ZINC000238102906 360562191 /nfs/dbraw/zinc/56/21/91/360562191.db2.gz OCLNDODUSKEADM-SECBINFHSA-N 0 0 213.277 1.544 10 30 BDEERN CC(C)Nc1nc(N)c(C#N)nc1Cl ZINC000238166391 360661039 /nfs/dbraw/zinc/66/10/39/360661039.db2.gz GAGLWGMXSKBFBZ-UHFFFAOYSA-N 0 0 211.656 1.404 10 30 BDEERN COC(=O)c1c(C)cc(C#N)cc1OC ZINC000238320287 360858206 /nfs/dbraw/zinc/85/82/06/360858206.db2.gz NSXPAHKDRUTGSX-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN NC(=[NH2+])Nc1nc(-c2ccc[nH]2)cs1 ZINC000027633714 181323245 /nfs/dbraw/zinc/32/32/45/181323245.db2.gz GLCYZHJDHPZIFR-UHFFFAOYSA-N 0 0 207.262 1.043 10 30 BDEERN N#Cc1cc(I)ncc1F ZINC000306613197 361078601 /nfs/dbraw/zinc/07/86/01/361078601.db2.gz KDYYZQVDDLNFEW-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN N#Cc1cc(F)cnc1OC(F)(F)F ZINC000238583509 361159961 /nfs/dbraw/zinc/15/99/61/361159961.db2.gz JAFBPXOLYMKHAI-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#CCc1cc(N)cc(OC(F)(F)F)n1 ZINC000238656665 361171636 /nfs/dbraw/zinc/17/16/36/361171636.db2.gz VTNONTNUCPCHOZ-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN C#CCN(CC#N)C(=O)[C@H]1CCC[C@@H]1C ZINC000379714129 361348857 /nfs/dbraw/zinc/34/88/57/361348857.db2.gz HRZIJDFJGRNBQW-QWRGUYRKSA-N 0 0 204.273 1.408 10 30 BDEERN N#CCc1ncc(OC(F)(F)F)cc1O ZINC000238707768 361364097 /nfs/dbraw/zinc/36/40/97/361364097.db2.gz NQWGXOJLYCLSMS-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)C#CBr)[C@H]1C ZINC000306640113 361593687 /nfs/dbraw/zinc/59/36/87/361593687.db2.gz OWLOYNQIMQEANZ-CSMHCCOUSA-N 0 0 230.105 1.503 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]1(CC)[C@H]1CCOC1 ZINC000308786148 541326526 /nfs/dbraw/zinc/32/65/26/541326526.db2.gz GCLBWRKUBOMDJL-ATZCPNFKSA-N 0 0 214.261 1.134 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000191524695 219933048 /nfs/dbraw/zinc/93/30/48/219933048.db2.gz DVMVAQNAZVTNDA-LSJOCFKGSA-N 0 0 222.288 1.220 10 30 BDEERN CC[C@@]1(C)CC(=NNC(N)=S)CCO1 ZINC000252664902 364755828 /nfs/dbraw/zinc/75/58/28/364755828.db2.gz TTYCBISMLDSJGO-VIFPVBQESA-N 0 0 215.322 1.155 10 30 BDEERN C=C1CCN(c2ncnc(Cl)c2C=O)C1 ZINC000675064694 541466583 /nfs/dbraw/zinc/46/65/83/541466583.db2.gz PGNXXKXHWBCRJO-UHFFFAOYSA-N 0 0 223.663 1.709 10 30 BDEERN COc1ccc(C)c2cc(C#N)c(=O)[nH]c12 ZINC000011981056 541481925 /nfs/dbraw/zinc/48/19/25/541481925.db2.gz PYYQXJSKPMHCIF-UHFFFAOYSA-N 0 0 214.224 1.717 10 30 BDEERN CCC[C@@]1(C(=O)OCC)OC12CC(OC)C2 ZINC000233321817 541508318 /nfs/dbraw/zinc/50/83/18/541508318.db2.gz ANXSLTOOTXVQQE-NHNAUAITSA-N 0 0 228.288 1.666 10 30 BDEERN CCO[C@@H]1C[C@@H](NCC#N)C12CCOCC2 ZINC000367016525 367073211 /nfs/dbraw/zinc/07/32/11/367073211.db2.gz QSZMUIRFMKZWHR-GHMZBOCLSA-N 0 0 224.304 1.074 10 30 BDEERN CC#CCNc1nc(N)cc(Br)n1 ZINC000161660970 370839753 /nfs/dbraw/zinc/83/97/53/370839753.db2.gz GUPQPJAAYKOGQC-UHFFFAOYSA-N 0 0 241.092 1.257 10 30 BDEERN C=CCN(C)Cc1ncccc1C(=O)OC ZINC000383757766 367651493 /nfs/dbraw/zinc/65/14/93/367651493.db2.gz RBNUDAYRXPDRQD-UHFFFAOYSA-N 0 0 220.272 1.486 10 30 BDEERN CCCCCCCCC(CO)(CO)[N+](=O)[O-] ZINC000115274293 368412633 /nfs/dbraw/zinc/41/26/33/368412633.db2.gz LCQJXQRVOVCCQY-UHFFFAOYSA-N 0 0 233.308 1.737 10 30 BDEERN COC(=O)c1c(CC#N)ccc(OC)c1OC ZINC000082301127 368669721 /nfs/dbraw/zinc/66/97/21/368669721.db2.gz OAIFCOXHDVDFIJ-UHFFFAOYSA-N 0 0 235.239 1.556 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1cn[nH]c1 ZINC000259736165 370936513 /nfs/dbraw/zinc/93/65/13/370936513.db2.gz FVKWLJNVNWGZQG-WCBMZHEXSA-N 0 0 218.260 1.222 10 30 BDEERN CC(=O)N[C@](C)(C#N)Cc1ccccc1F ZINC000584879939 368858196 /nfs/dbraw/zinc/85/81/96/368858196.db2.gz PSLADMKLNPXUAZ-LBPRGKRZSA-N 0 0 220.247 1.787 10 30 BDEERN CC#CCC(C(=O)OCC)C(=O)OCC ZINC000086396517 368878427 /nfs/dbraw/zinc/87/84/27/368878427.db2.gz YVMXASZMVGXHRQ-UHFFFAOYSA-N 0 0 212.245 1.142 10 30 BDEERN NC(=S)N/N=C/c1ccc(F)c(F)c1 ZINC000084147018 368849659 /nfs/dbraw/zinc/84/96/59/368849659.db2.gz ZPFPTBLLFSISKM-UUILKARUSA-N 0 0 215.228 1.132 10 30 BDEERN N#Cc1ccc2c(c1)N1CCC[C@@H]1C(=O)N2 ZINC000130804412 369054835 /nfs/dbraw/zinc/05/48/35/369054835.db2.gz JQFCEJCTICVQSQ-SNVBAGLBSA-N 0 0 213.240 1.479 10 30 BDEERN C[C@@H](NC(=O)c1ccc(C#N)cn1)[C@H]1CCCO1 ZINC000107446507 369348058 /nfs/dbraw/zinc/34/80/58/369348058.db2.gz ZLAGCEHLRCWNLR-BXKDBHETSA-N 0 0 245.282 1.251 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000230063945 369418522 /nfs/dbraw/zinc/41/85/22/369418522.db2.gz JIZDTXRFPBHGAC-MIMYLULJSA-N 0 0 206.289 1.841 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1ccns1 ZINC000404418053 369427996 /nfs/dbraw/zinc/42/79/96/369427996.db2.gz PTTADZTWCUPQQV-SCZZXKLOSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1cscn1 ZINC000260024203 370966055 /nfs/dbraw/zinc/96/60/55/370966055.db2.gz VYARONGHGRVZSI-DTWKUNHWSA-N 0 0 235.312 1.955 10 30 BDEERN Cc1ccc(CSC[C@H](O)CO)cc1C#N ZINC000600537599 369543632 /nfs/dbraw/zinc/54/36/32/369543632.db2.gz QYAMZNBMTGKAPW-GFCCVEGCSA-N 0 0 237.324 1.453 10 30 BDEERN N#Cc1c[nH]nc1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250769783 369586780 /nfs/dbraw/zinc/58/67/80/369586780.db2.gz YPCQIZOTVGGOGT-RNLVFQAGSA-N 0 0 216.244 1.266 10 30 BDEERN Cc1cc(C#N)cc(N2CC=CCN2)n1 ZINC000601201329 369606237 /nfs/dbraw/zinc/60/62/37/369606237.db2.gz OGQIZWJDUMLFBN-UHFFFAOYSA-N 0 0 200.245 1.143 10 30 BDEERN C=CCOc1cc(N)ccc1-n1ncnc1C ZINC000113657184 370450074 /nfs/dbraw/zinc/45/00/74/370450074.db2.gz YOYOUXXPUXRWBS-UHFFFAOYSA-N 0 0 230.271 1.723 10 30 BDEERN N#Cc1cccc(NN)c1Br ZINC000114803324 370599582 /nfs/dbraw/zinc/59/95/82/370599582.db2.gz JMVBKWLVWAJBKG-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN CCc1nn(C)cc1CN[C@H]1CCC[C@H]1C#N ZINC000124482433 371193039 /nfs/dbraw/zinc/19/30/39/371193039.db2.gz WYWJIVSNESXEPG-GWCFXTLKSA-N 0 0 232.331 1.764 10 30 BDEERN Cc1ccccc1OCC(=O)N[C@H](C)C#N ZINC000125821139 371413393 /nfs/dbraw/zinc/41/33/93/371413393.db2.gz XNAITXTXSPBHMO-SNVBAGLBSA-N 0 0 218.256 1.402 10 30 BDEERN Cc1cc(N2CCC[C@@H](CO)C2)c(C#N)c(C)n1 ZINC000156538528 371442552 /nfs/dbraw/zinc/44/25/52/371442552.db2.gz ORXXRRSUMASGBD-GFCCVEGCSA-N 0 0 245.326 1.779 10 30 BDEERN C=CCCNC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000162185572 371627080 /nfs/dbraw/zinc/62/70/80/371627080.db2.gz OUVMUCPHGMTDGO-SECBINFHSA-N 0 0 236.271 1.090 10 30 BDEERN CC(=O)Nc1c(F)cc(F)c(N)c1C#N ZINC000131847653 371696869 /nfs/dbraw/zinc/69/68/69/371696869.db2.gz NBPPFVHSJIJTHD-UHFFFAOYSA-N 0 0 211.171 1.377 10 30 BDEERN Cc1cc(F)cc(C(=O)C(C#N)C#N)c1 ZINC000131865714 371700162 /nfs/dbraw/zinc/70/01/62/371700162.db2.gz OHMJJPQENRQYGM-UHFFFAOYSA-N 0 0 202.188 1.980 10 30 BDEERN Nc1ncccc1C(=O)Nc1nncs1 ZINC000050212515 181801863 /nfs/dbraw/zinc/80/18/63/181801863.db2.gz HQPRYPOQBNBANF-UHFFFAOYSA-N 0 0 221.245 1.152 10 30 BDEERN C[C@H](CS)CN1C(=O)[C@H](C)[C@H](C)C1=O ZINC000227296903 371826133 /nfs/dbraw/zinc/82/61/33/371826133.db2.gz NAMUFNVOJHBYGR-BIIVOSGPSA-N 0 0 215.318 1.193 10 30 BDEERN CC[C@H]1SCCS[C@@H]1/C(N)=N/O ZINC000228060636 371982645 /nfs/dbraw/zinc/98/26/45/371982645.db2.gz TVTRYISVKYAXPD-RITPCOANSA-N 0 0 206.336 1.360 10 30 BDEERN O=S(=O)(C[C@@H]1CO1)c1ccc(F)c(F)c1 ZINC000228455815 372030733 /nfs/dbraw/zinc/03/07/33/372030733.db2.gz FJJHKQDXCLJAHV-LURJTMIESA-N 0 0 234.223 1.137 10 30 BDEERN C#CC[C@H](O)[C@@H]1SCCS[C@H]1C ZINC000228277833 372010350 /nfs/dbraw/zinc/01/03/50/372010350.db2.gz UEAULFLZUOZLTH-XHNCKOQMSA-N 0 0 202.344 1.608 10 30 BDEERN CSC(C)(C)CN1C[C@@H](C#N)CC1=O ZINC000229138827 372121962 /nfs/dbraw/zinc/12/19/62/372121962.db2.gz UYQYTRHWMYKPGZ-MRVPVSSYSA-N 0 0 212.318 1.500 10 30 BDEERN Cn1nnc(Br)c1CS ZINC000307115930 372084908 /nfs/dbraw/zinc/08/49/08/372084908.db2.gz DSEZSFHUVAUUAS-UHFFFAOYSA-N 0 0 208.084 1.007 10 30 BDEERN CC1(C)SC[C@@H]1NC(=O)C#CBr ZINC000307202680 372097802 /nfs/dbraw/zinc/09/78/02/372097802.db2.gz CSXQAAXMQAMEEV-LURJTMIESA-N 0 0 248.145 1.352 10 30 BDEERN C=CCNc1nc(Cl)nnc1Cl ZINC000229299072 372138046 /nfs/dbraw/zinc/13/80/46/372138046.db2.gz WPWMIUURVQCQLO-UHFFFAOYSA-N 0 0 205.048 1.776 10 30 BDEERN C#CC(C)(C)Nc1cc(Cl)nc(N)n1 ZINC000229304177 372138772 /nfs/dbraw/zinc/13/87/72/372138772.db2.gz JRTYIIDBFSJDFM-UHFFFAOYSA-N 0 0 210.668 1.536 10 30 BDEERN CC[C@@H](C#N)N1CCCC2(C1)OCCO2 ZINC000134052440 372150984 /nfs/dbraw/zinc/15/09/84/372150984.db2.gz RGZWPDKCORGJMM-JTQLQIEISA-N 0 0 210.277 1.127 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)C1(C#N)CCCCC1 ZINC000134260625 372188155 /nfs/dbraw/zinc/18/81/55/372188155.db2.gz HMTNMKNQADPDOZ-QWRGUYRKSA-N 0 0 236.315 1.754 10 30 BDEERN C#C[C@H](CC)NC(=O)c1sccc1N ZINC000229858669 372201314 /nfs/dbraw/zinc/20/13/14/372201314.db2.gz MFMBVUGNCGYZBX-SSDOTTSWSA-N 0 0 208.286 1.472 10 30 BDEERN CCOc1cccc(NN=C(C#N)C#N)c1 ZINC000008325331 372568066 /nfs/dbraw/zinc/56/80/66/372568066.db2.gz PPBUOSSSIQFJKT-UHFFFAOYSA-N 0 0 214.228 1.900 10 30 BDEERN O=C(C[C@@H](O)c1ccc(Cl)cc1)NO ZINC000096931627 182012640 /nfs/dbraw/zinc/01/26/40/182012640.db2.gz LNIGBUSWLZDUPU-MRVPVSSYSA-N 0 0 215.636 1.269 10 30 BDEERN O=C(Cc1c[nH]c2cccc(F)c12)NO ZINC000035086844 182032710 /nfs/dbraw/zinc/03/27/10/182032710.db2.gz BBFBSRCSZFZYMQ-UHFFFAOYSA-N 0 0 208.192 1.355 10 30 BDEERN N#Cc1ccc(-n2cncn2)c(Br)c1 ZINC000141838241 373049169 /nfs/dbraw/zinc/04/91/69/373049169.db2.gz VTJJHDOAHCYGLD-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN C=C(C)CNC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000187738769 205814126 /nfs/dbraw/zinc/81/41/26/205814126.db2.gz CONUEHDLAKVTPE-GMTAPVOTSA-N 0 0 224.304 1.429 10 30 BDEERN CCCCNC(=O)[C@@H](C)N(CCC#N)C1CC1 ZINC000042549045 168854963 /nfs/dbraw/zinc/85/49/63/168854963.db2.gz IPSSTMHKHYCBQO-LLVKDONJSA-N 0 0 237.347 1.669 10 30 BDEERN O=C(NCc1ccccc1C#CCO)C1CC1 ZINC000049587998 182257433 /nfs/dbraw/zinc/25/74/33/182257433.db2.gz SDYPHZUZFABIAZ-UHFFFAOYSA-N 0 0 229.279 1.057 10 30 BDEERN N#Cc1csc([C@H]2NC(=O)[C@@H]3CCCCN32)c1 ZINC000175065030 374286051 /nfs/dbraw/zinc/28/60/51/374286051.db2.gz OTTSSZIHMPRQHQ-ONGXEEELSA-N 0 0 247.323 1.603 10 30 BDEERN O=C(ONCc1ccccc1)C1CCOCC1 ZINC000211945899 182606200 /nfs/dbraw/zinc/60/62/00/182606200.db2.gz SNHDKVZHRHHFPB-UHFFFAOYSA-N 0 0 235.283 1.661 10 30 BDEERN CCCCOCCC(=O)N(C)CCC#N ZINC000037139197 168894548 /nfs/dbraw/zinc/89/45/48/168894548.db2.gz GLYHIZYKLIIWJC-UHFFFAOYSA-N 0 0 212.293 1.565 10 30 BDEERN OCCC#Cc1ccc(Cn2cccn2)cc1 ZINC000049618928 183042127 /nfs/dbraw/zinc/04/21/27/183042127.db2.gz VJHITQLIBACNGL-UHFFFAOYSA-N 0 0 226.279 1.665 10 30 BDEERN OCC#Cc1ccc(OC[C@H]2CCOC2)cc1 ZINC000049689721 183032540 /nfs/dbraw/zinc/03/25/40/183032540.db2.gz WYHPQHOQMCWGCN-ZDUSSCGKSA-N 0 0 232.279 1.446 10 30 BDEERN OCC#Cc1cccc(COC[C@H]2CCOC2)c1 ZINC000049691145 183033758 /nfs/dbraw/zinc/03/37/58/183033758.db2.gz NUGFNRIIXBIPCK-HNNXBMFYSA-N 0 0 246.306 1.584 10 30 BDEERN OCC#Cc1cccc(COC[C@@H]2CCOC2)c1 ZINC000049691144 183034085 /nfs/dbraw/zinc/03/40/85/183034085.db2.gz NUGFNRIIXBIPCK-OAHLLOKOSA-N 0 0 246.306 1.584 10 30 BDEERN Oc1ccc(/C=N/N2CCCCC2)c(O)c1 ZINC000005164019 183265890 /nfs/dbraw/zinc/26/58/90/183265890.db2.gz OMCGXNKKRGGPCS-UKTHLTGXSA-N 0 0 220.272 1.918 10 30 BDEERN CCCNC(=O)CNCc1ccc(C#N)cc1F ZINC000036781115 169227716 /nfs/dbraw/zinc/22/77/16/169227716.db2.gz PKQWAVPDKADEIO-UHFFFAOYSA-N 0 0 249.289 1.313 10 30 BDEERN CCCNC(=O)[C@@H](C)N(C)[C@@H](C)CC#N ZINC000063095513 169240865 /nfs/dbraw/zinc/24/08/65/169240865.db2.gz NCOUNPFJERPOIR-VHSXEESVSA-N 0 0 211.309 1.135 10 30 BDEERN CCCN[C@@H](C#N)CN1Cc2ccccc2C1 ZINC000050912128 169273278 /nfs/dbraw/zinc/27/32/78/169273278.db2.gz RBSWPWHDFLVCKU-AWEZNQCLSA-N 0 0 229.327 1.894 10 30 BDEERN C=C1C(C(C)=O)C(=O)N[C@@]1(C)OCCC ZINC000027313425 169313097 /nfs/dbraw/zinc/31/30/97/169313097.db2.gz RVNWZEILVVADRM-NSHDSACASA-N 0 0 211.261 1.165 10 30 BDEERN C[C@H](C#N)N1CCC[C@H](c2nnc(C3CC3)[nH]2)C1 ZINC000182318228 134343991 /nfs/dbraw/zinc/34/39/91/134343991.db2.gz YYZSNEXBLXZNQC-KOLCDFICSA-N 0 0 245.330 1.774 10 30 BDEERN CCc1nn(C)cc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000221000806 383924897 /nfs/dbraw/zinc/92/48/97/383924897.db2.gz VFLOZMKZGBQOMT-JOYOIKCWSA-N 0 0 246.314 1.405 10 30 BDEERN N#CCc1cc(F)c([N+](=O)[O-])cc1C#N ZINC000575649580 383975003 /nfs/dbraw/zinc/97/50/03/383975003.db2.gz VZOFKTCHFPAXIG-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN C[C@@H](NC(=O)c1ccc(C#N)o1)[C@@H]1CCCO1 ZINC000335071741 384019406 /nfs/dbraw/zinc/01/94/06/384019406.db2.gz UGOUDBDUWNPJHV-SCZZXKLOSA-N 0 0 234.255 1.449 10 30 BDEERN C#C[C@@H](C)Oc1cc(N)ncc1Br ZINC000307586295 384057595 /nfs/dbraw/zinc/05/75/95/384057595.db2.gz PKGSBENCTDXIBW-ZCFIWIBFSA-N 0 0 241.088 1.827 10 30 BDEERN O=C1Cc2ccccc2C(=O)N1CCS ZINC000072416145 384110403 /nfs/dbraw/zinc/11/04/03/384110403.db2.gz RVGLBBMEQQHOJF-UHFFFAOYSA-N 0 0 221.281 1.141 10 30 BDEERN Cc1nnc(NCc2ccc(C#N)s2)n1C ZINC000158693301 384111898 /nfs/dbraw/zinc/11/18/98/384111898.db2.gz RRRXCWOTTBOJLY-UHFFFAOYSA-N 0 0 233.300 1.669 10 30 BDEERN CCC(=O)N[C@H]1CCCN(CC2(C#N)CC2)C1 ZINC000408111013 134394582 /nfs/dbraw/zinc/39/45/82/134394582.db2.gz XYKSXSBVNZASRV-NSHDSACASA-N 0 0 235.331 1.281 10 30 BDEERN CC1=C[C@H](C)[C@H](/C=N/NC(N)N)[C@H](C)C1 ZINC000642697372 384180413 /nfs/dbraw/zinc/18/04/13/384180413.db2.gz JEDCPWQENBJAAQ-XXSXKJDKSA-N 0 0 209.317 1.165 10 30 BDEERN C[C@@]1(F)CCN(c2cnc(C#N)cn2)C1 ZINC000408048654 384181839 /nfs/dbraw/zinc/18/18/39/384181839.db2.gz ZFMPLAKPKCBYCJ-SNVBAGLBSA-N 0 0 206.224 1.287 10 30 BDEERN CNC(=NN)c1csc(Br)c1 ZINC000234515651 384196654 /nfs/dbraw/zinc/19/66/54/384196654.db2.gz PUGKYBXRRWXOJD-UHFFFAOYSA-N 0 0 234.122 1.350 10 30 BDEERN CC(C)(C)NC(=O)CN[C@@H]1CCC[C@H]1C#N ZINC000168520321 384240434 /nfs/dbraw/zinc/24/04/34/384240434.db2.gz HACVSKAEIVKUSE-VHSXEESVSA-N 0 0 223.320 1.183 10 30 BDEERN COc1ncc(C#N)cc1Br ZINC000071624890 384225546 /nfs/dbraw/zinc/22/55/46/384225546.db2.gz HVBZVEOIYBWRPE-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN CS(=O)(=O)O[C@H]1CCOC2(CCCC2)C1 ZINC000074942338 384314909 /nfs/dbraw/zinc/31/49/09/384314909.db2.gz NQFHSSUAQITMPO-VIFPVBQESA-N 0 0 234.317 1.454 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ccnc(C#N)c1 ZINC000134558609 384356348 /nfs/dbraw/zinc/35/63/48/384356348.db2.gz JTZABPMEESNPPF-KCJUWKMLSA-N 0 0 203.245 1.543 10 30 BDEERN N#CCc1cc(C=O)cc(OC(F)F)c1CO ZINC000575661116 384416041 /nfs/dbraw/zinc/41/60/41/384416041.db2.gz FLDUYQYFPIUNDT-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN CCO[C@]12N=C(C)CC[C@@]1(C#N)CCO2 ZINC000135728648 384461905 /nfs/dbraw/zinc/46/19/05/384461905.db2.gz DPKYVDAYUDDCJY-WDEREUQCSA-N 0 0 208.261 1.862 10 30 BDEERN N#Cc1ccc(N2CCn3ccnc3C2)cn1 ZINC000149396770 384478138 /nfs/dbraw/zinc/47/81/38/384478138.db2.gz LFLOFEVQCWMNMX-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN O=C1C=CC(Br)=C2CCC(NO)=C21 ZINC000136902621 384511973 /nfs/dbraw/zinc/51/19/73/384511973.db2.gz JWPFVWDOTLYVKG-UHFFFAOYSA-N 0 0 242.072 1.801 10 30 BDEERN C(O[C@@H]1CCCC[C@@H]1OC[C@@H]1CO1)[C@H]1CO1 ZINC000253618183 384546823 /nfs/dbraw/zinc/54/68/23/384546823.db2.gz NOYXQFBTCCSKQG-BKUVIOGVSA-N 0 0 228.288 1.128 10 30 BDEERN Cc1c(F)ccc2[nH]c(N)c(C#N)c(=O)c12 ZINC000521399230 384629071 /nfs/dbraw/zinc/62/90/71/384629071.db2.gz XGMUKGXULCWHMC-UHFFFAOYSA-N 0 0 217.203 1.672 10 30 BDEERN CC(C)(C)OC(=O)N[C@H](C=O)[C@H]1CCCOC1 ZINC000098095990 384594101 /nfs/dbraw/zinc/59/41/01/384594101.db2.gz IJUYVKUHLQUYRE-VHSXEESVSA-N 0 0 243.303 1.505 10 30 BDEERN C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000094177465 384696607 /nfs/dbraw/zinc/69/66/07/384696607.db2.gz MFMMBIXDVWNZLN-ZRUFSTJUSA-N 0 0 222.288 1.220 10 30 BDEERN CN1CCN(c2cc(N)c(F)cc2C#N)CC1 ZINC000536954318 384804028 /nfs/dbraw/zinc/80/40/28/384804028.db2.gz MLIXINBAARHLBR-UHFFFAOYSA-N 0 0 234.278 1.031 10 30 BDEERN N#CCc1cc(OC(F)F)cc(N)c1[N+](=O)[O-] ZINC000575718122 384886191 /nfs/dbraw/zinc/88/61/91/384886191.db2.gz XVJGYVURBHBEEV-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN CCc1nccn1[C@@H]1CCCN(CC#N)C1 ZINC000105897056 384889166 /nfs/dbraw/zinc/88/91/66/384889166.db2.gz JJTFBQGJGYPHMQ-LLVKDONJSA-N 0 0 218.304 1.606 10 30 BDEERN CC(C)[C@@H](CO)C(=O)N1CCC(C#N)CC1 ZINC000408352105 384999731 /nfs/dbraw/zinc/99/97/31/384999731.db2.gz MLYMAZBQMRMQCH-LLVKDONJSA-N 0 0 224.304 1.013 10 30 BDEERN C=C(Cl)C[N@@H+]1CCC[C@]12CCOC2 ZINC000306723163 385176335 /nfs/dbraw/zinc/17/63/35/385176335.db2.gz GODWKXKFZJVPDA-SNVBAGLBSA-N 0 0 201.697 1.994 10 30 BDEERN C[C@]1(F)CCN(c2nccnc2C#N)C1 ZINC000408048954 385180394 /nfs/dbraw/zinc/18/03/94/385180394.db2.gz SLSILMMCFPEMCM-JTQLQIEISA-N 0 0 206.224 1.287 10 30 BDEERN CCO[C@H]1C[C@H](OS(C)(=O)=O)C1(C)C ZINC000306295593 385241356 /nfs/dbraw/zinc/24/13/56/385241356.db2.gz JRIUFCPYBHRCSR-YUMQZZPRSA-N 0 0 222.306 1.166 10 30 BDEERN C[C@@H]1CO[C@H](C#N)CN1Cc1ccccc1 ZINC000307705485 385254197 /nfs/dbraw/zinc/25/41/97/385254197.db2.gz VRTSOOQJIPJZTJ-DGCLKSJQSA-N 0 0 216.284 1.799 10 30 BDEERN C=CCN(CCO)c1noc(-c2ccccc2)n1 ZINC000157734249 385265395 /nfs/dbraw/zinc/26/53/95/385265395.db2.gz UGZYRACLMSMGBQ-UHFFFAOYSA-N 0 0 245.282 1.721 10 30 BDEERN C[C@](O)(CC(=O)N[C@@H]1CCC[C@H]1C#N)C1CC1 ZINC000407994402 385333891 /nfs/dbraw/zinc/33/38/91/385333891.db2.gz AASOSEYTAHTUAT-NDMJEZRESA-N 0 0 236.315 1.346 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)cc(=O)[nH]1 ZINC000408125990 385557675 /nfs/dbraw/zinc/55/76/75/385557675.db2.gz IGAAOPRBSUGTNK-ONGXEEELSA-N 0 0 245.282 1.518 10 30 BDEERN N#Cc1csc(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000309496027 385616330 /nfs/dbraw/zinc/61/63/30/385616330.db2.gz KFQQSOFBBRZLAH-PSASIEDQSA-N 0 0 232.312 1.797 10 30 BDEERN CC(C)N1CC[C@H](N[C@H]2CCC[C@H]2C#N)C1=O ZINC000408200008 385623543 /nfs/dbraw/zinc/62/35/43/385623543.db2.gz YPILZDSAVRBEDC-SRVKXCTJSA-N 0 0 235.331 1.278 10 30 BDEERN C[C@@H]1CCCCN1C(=O)CN[C@H]1CCC[C@@H]1C#N ZINC000408463051 385745757 /nfs/dbraw/zinc/74/57/57/385745757.db2.gz BKPRROFYDXEVLB-UPJWGTAASA-N 0 0 249.358 1.669 10 30 BDEERN CC[C@H]1CCN1CC(=O)NC1(C#N)CCCCC1 ZINC000408381146 385786849 /nfs/dbraw/zinc/78/68/49/385786849.db2.gz HOJPSCIXBIRXIY-LBPRGKRZSA-N 0 0 249.358 1.813 10 30 BDEERN CC(C)OCC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000122763878 385767404 /nfs/dbraw/zinc/76/74/04/385767404.db2.gz GHWTWHHKEUVURS-NXEZZACHSA-N 0 0 210.277 1.220 10 30 BDEERN CC(=O)N[C@@H]1CCCN(c2cccnc2C#N)C1 ZINC000408229358 385838336 /nfs/dbraw/zinc/83/83/36/385838336.db2.gz QKQHTIQROXHWFS-LLVKDONJSA-N 0 0 244.298 1.058 10 30 BDEERN CC(/C(C)=N\O)=C1\C(=O)Nc2ncccc21 ZINC000215913915 385852593 /nfs/dbraw/zinc/85/25/93/385852593.db2.gz LQIYYDPGBWALOH-ZHWULFSJSA-N 0 0 217.228 1.657 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CC[C@@H](C)SC1 ZINC000575534060 385892692 /nfs/dbraw/zinc/89/26/92/385892692.db2.gz GUXOCFODNXTXHJ-BWZBUEFSSA-N 0 0 219.375 1.705 10 30 BDEERN Cn1ccc2cc(/C=N/NC(N)=S)ccc21 ZINC000072112558 385969210 /nfs/dbraw/zinc/96/92/10/385969210.db2.gz DCVUEUARVHVTSK-NTUHNPAUSA-N 0 0 232.312 1.345 10 30 BDEERN C=CCCn1nc(N)nc1Br ZINC000575557001 386002133 /nfs/dbraw/zinc/00/21/33/386002133.db2.gz BHYAUWVGIIGJQK-UHFFFAOYSA-N 0 0 217.070 1.029 10 30 BDEERN C[C@@H]1CC[C@H](C[NH2+][C@@H]2CCC[C@@H]2C#N)O1 ZINC000148693710 386075622 /nfs/dbraw/zinc/07/56/22/386075622.db2.gz YLUGNPNYEUFHMP-DDHJBXDOSA-N 0 0 208.305 1.836 10 30 BDEERN COC1(C#N)CCN(C/C=C/Cl)CC1 ZINC000307178466 386086406 /nfs/dbraw/zinc/08/64/06/386086406.db2.gz JHDCLMJNUIKPBQ-GORDUTHDSA-N 0 0 214.696 1.743 10 30 BDEERN CCO[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408332227 386097217 /nfs/dbraw/zinc/09/72/17/386097217.db2.gz VJLHOIAXZIQFJT-OPRDCNLKSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1cnc(C(=O)C2=COCCC2)nc1 ZINC000160031060 386099612 /nfs/dbraw/zinc/09/96/12/386099612.db2.gz JQYBPHKWIXUPAP-UHFFFAOYSA-N 0 0 204.229 1.662 10 30 BDEERN Cc1nccc(NC(=O)N[C@H]2CCC[C@H]2C#N)n1 ZINC000408353265 386200351 /nfs/dbraw/zinc/20/03/51/386200351.db2.gz ZXCZNJHVIJJHNS-UWVGGRQHSA-N 0 0 245.286 1.599 10 30 BDEERN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408368191 386393383 /nfs/dbraw/zinc/39/33/83/386393383.db2.gz DHSPQLDVEDWWOS-FDYHWXHSSA-N 0 0 248.326 1.776 10 30 BDEERN Cc1cc(NC[C@@H](O)C(C)(C)C)c(C#N)cn1 ZINC000399001566 386505021 /nfs/dbraw/zinc/50/50/21/386505021.db2.gz SQFWYDDWCUBEAH-GFCCVEGCSA-N 0 0 233.315 1.503 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccoc1 ZINC000061889206 386551599 /nfs/dbraw/zinc/55/15/99/386551599.db2.gz BYHUJZNJHAZRLL-WPRPVWTQSA-N 0 0 204.229 1.702 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccon1 ZINC000061888334 386552424 /nfs/dbraw/zinc/55/24/24/386552424.db2.gz VRAMWIRLJBPXCW-YUMQZZPRSA-N 0 0 205.217 1.097 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccon1 ZINC000061888331 386553857 /nfs/dbraw/zinc/55/38/57/386553857.db2.gz VRAMWIRLJBPXCW-HTQZYQBOSA-N 0 0 205.217 1.097 10 30 BDEERN N#CC1(NCc2ccccc2)COCCOC1 ZINC000307419435 386648127 /nfs/dbraw/zinc/64/81/27/386648127.db2.gz MWADNKHRZLENOT-UHFFFAOYSA-N 0 0 232.283 1.085 10 30 BDEERN CCOC(=O)c1c(F)cc(C#N)cc1[N+](=O)[O-] ZINC000575344656 386709197 /nfs/dbraw/zinc/70/91/97/386709197.db2.gz ATPVILSOJLLPMP-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)c1c(C#N)ccc([N+](=O)[O-])c1F ZINC000575344709 386709825 /nfs/dbraw/zinc/70/98/25/386709825.db2.gz SZVQGOODKDLYEV-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(OC)c1OC ZINC000575344440 386691231 /nfs/dbraw/zinc/69/12/31/386691231.db2.gz OBBWWNXAYOFKBR-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)c1cc(C#N)cnc1OC(F)(F)F ZINC000575374423 386787791 /nfs/dbraw/zinc/78/77/91/386787791.db2.gz ZVKKCKXPPCOSAF-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN C=C(Br)CNc1cncc(F)n1 ZINC000575453285 386809684 /nfs/dbraw/zinc/80/96/84/386809684.db2.gz ANZOEJCQPUOFQT-UHFFFAOYSA-N 0 0 232.056 1.936 10 30 BDEERN CCc1c(CC(=O)OC)ccc(CO)c1C#N ZINC000575386429 386922795 /nfs/dbraw/zinc/92/27/95/386922795.db2.gz VWBWYZDCABRODR-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1c(C#N)ccc(CC(=O)OC)c1C=O ZINC000575387716 386947376 /nfs/dbraw/zinc/94/73/76/386947376.db2.gz QOMCBRXNFIKFQD-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN COC(=O)Cc1cc(C#N)c(OC)cc1OC ZINC000575387722 386947472 /nfs/dbraw/zinc/94/74/72/386947472.db2.gz QTRPVARSEAKFMZ-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN CCc1ccc(CC(=O)OC)c(CO)c1C#N ZINC000575386260 386947772 /nfs/dbraw/zinc/94/77/72/386947772.db2.gz JSQAKSNQMQFDPV-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1c(C#N)ccc([N+](=O)[O-])c1CC(=O)OC ZINC000575388901 386953446 /nfs/dbraw/zinc/95/34/46/386953446.db2.gz JEJZALFBIIIIEB-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1c(F)ccc(CO)c1C#N ZINC000575390047 386954751 /nfs/dbraw/zinc/95/47/51/386954751.db2.gz OVGNTEUMHZWDEP-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1ccc(CO)c(C#N)c1F ZINC000575390031 386954760 /nfs/dbraw/zinc/95/47/60/386954760.db2.gz HJZVSRJPCNYJDK-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(F)cc(CO)c1C#N ZINC000575389986 386955000 /nfs/dbraw/zinc/95/50/00/386955000.db2.gz AZPACFIWJXZNKP-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN COC(=O)c1cc(C#N)cc(C(F)F)c1CO ZINC000575388109 386957992 /nfs/dbraw/zinc/95/79/92/386957992.db2.gz WOOFSKJONYFXOG-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)c1ccc(C=O)c(OC)c1C#N ZINC000575392584 386962003 /nfs/dbraw/zinc/96/20/03/386962003.db2.gz RQNVCNBGTVLQEZ-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1cc(C#N)c(C=O)cc1OC ZINC000575392459 386962184 /nfs/dbraw/zinc/96/21/84/386962184.db2.gz GDLKYNPTEYPVLT-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)c1ccc(OC)c(C#N)c1C=O ZINC000575392486 386962333 /nfs/dbraw/zinc/96/23/33/386962333.db2.gz HXCXKJQRGXEUES-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)c1cc(C=O)c([N+](=O)[O-])cc1C#N ZINC000575391565 386962429 /nfs/dbraw/zinc/96/24/29/386962429.db2.gz VQMLLVLUILYQBE-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1c(CO)ccc(C)c1C#N ZINC000575391119 386962490 /nfs/dbraw/zinc/96/24/90/386962490.db2.gz IOKBNDXAFOOJBU-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)cc1C=O ZINC000575392732 386962529 /nfs/dbraw/zinc/96/25/29/386962529.db2.gz SXVDGHHDZKWYCO-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(OC)cc1C=O ZINC000575392443 386965805 /nfs/dbraw/zinc/96/58/05/386965805.db2.gz BZZQNEZGSXTXGR-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)c1cc(C#N)c([N+](=O)[O-])c(OC)c1 ZINC000575393369 386970281 /nfs/dbraw/zinc/97/02/81/386970281.db2.gz CAFDZRGKDNHDAD-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C)c1OC ZINC000575393332 386974098 /nfs/dbraw/zinc/97/40/98/386974098.db2.gz AOZVXKRNIYEMAG-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)c1cc(C#N)c([N+](=O)[O-])cc1OC ZINC000575393381 386977498 /nfs/dbraw/zinc/97/74/98/386977498.db2.gz CYRPFDMPOWDTDW-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1C ZINC000575395008 386996005 /nfs/dbraw/zinc/99/60/05/386996005.db2.gz STLMRQWVYZOWRN-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1C ZINC000575395016 386996800 /nfs/dbraw/zinc/99/68/00/386996800.db2.gz UESACVNGGIQBTB-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1cc(C#N)c(C)cc1[N+](=O)[O-] ZINC000575394634 386997828 /nfs/dbraw/zinc/99/78/28/386997828.db2.gz PNJGAROVDUFNAF-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1c(CC)ccc(CO)c1C#N ZINC000575386411 386948828 /nfs/dbraw/zinc/94/88/28/386948828.db2.gz SKMJZZHRCRZKAZ-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1c(CC)cc(C#N)cc1CO ZINC000575386417 386948898 /nfs/dbraw/zinc/94/88/98/386948898.db2.gz TVNAOGAJPLEQHU-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1cc(CO)c(CC)cc1C#N ZINC000575386418 386948942 /nfs/dbraw/zinc/94/89/42/386948942.db2.gz UPXCLGPVGPEOSG-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN COC(=O)c1cc(CO)c(C#N)cc1C(F)F ZINC000575388147 386950971 /nfs/dbraw/zinc/95/09/71/386950971.db2.gz ZFMWBKJZLAITNN-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN N#Cc1cc(NC(N)=O)ccc1Br ZINC000575462230 387033468 /nfs/dbraw/zinc/03/34/68/387033468.db2.gz DUIAPZNCQIZYMF-UHFFFAOYSA-N 0 0 240.060 1.811 10 30 BDEERN CN(O)C(=O)c1csc(Br)n1 ZINC000575469209 387089448 /nfs/dbraw/zinc/08/94/48/387089448.db2.gz FDXFVKXXLJWVRK-UHFFFAOYSA-N 0 0 237.078 1.367 10 30 BDEERN N#CCc1ccc(CO)c(C=O)c1OC(F)F ZINC000575662196 387153592 /nfs/dbraw/zinc/15/35/92/387153592.db2.gz ZCUZLROCTACBAD-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN O=C(C#CBr)NC[C@@]12C[C@@H]1CCC2 ZINC000575478595 387162513 /nfs/dbraw/zinc/16/25/13/387162513.db2.gz BUIOCIRHYCRCRT-WCBMZHEXSA-N 0 0 242.116 1.649 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1c(O)cccc1F ZINC000228999324 387137304 /nfs/dbraw/zinc/13/73/04/387137304.db2.gz IDSCBMFWHOVYDV-SCZZXKLOSA-N 0 0 248.257 1.953 10 30 BDEERN C[C@@H](NC(=O)C#CBr)c1ccco1 ZINC000306492841 387217060 /nfs/dbraw/zinc/21/70/60/387217060.db2.gz QNZKAEWGIJBEOP-SSDOTTSWSA-N 0 0 242.072 1.813 10 30 BDEERN Cc1cc(C)n(CC(=O)N[C@H]2CCC[C@H]2C#N)n1 ZINC000336412566 387241232 /nfs/dbraw/zinc/24/12/32/387241232.db2.gz GOUBJUOBYDYYKP-RYUDHWBXSA-N 0 0 246.314 1.308 10 30 BDEERN Cn1cc(Br)c(C(=O)CC#N)n1 ZINC000575484343 387200683 /nfs/dbraw/zinc/20/06/83/387200683.db2.gz UIINECXEQDXWJI-UHFFFAOYSA-N 0 0 228.049 1.279 10 30 BDEERN COc1cnc(C#N)cc1C(F)(F)F ZINC000260004817 387306815 /nfs/dbraw/zinc/30/68/15/387306815.db2.gz XNGBZFYUICAVES-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C[C@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)CCO1 ZINC000575496442 387332681 /nfs/dbraw/zinc/33/26/81/387332681.db2.gz KUSVLGGOFARUBX-CABZTGNLSA-N 0 0 240.303 1.972 10 30 BDEERN COc1cc(C)c([N+](=O)[O-])c(CC#N)c1 ZINC000575673127 387339826 /nfs/dbraw/zinc/33/98/26/387339826.db2.gz DABLHJQXYDTGBI-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN N#CCc1ccc(N)c(OC(F)F)c1[N+](=O)[O-] ZINC000575718160 387425103 /nfs/dbraw/zinc/42/51/03/387425103.db2.gz YQILUBGRGWRKCO-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1c(Cl)cc(N)cc1[N+](=O)[O-] ZINC000575716043 387430706 /nfs/dbraw/zinc/43/07/06/387430706.db2.gz GUKUBOJVFBPMRF-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1c(N)c([N+](=O)[O-])ccc1Cl ZINC000575716057 387430847 /nfs/dbraw/zinc/43/08/47/387430847.db2.gz HRKRMVNGTGIWQP-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1c(CC#N)ccc(N)c1[N+](=O)[O-] ZINC000575717040 387434706 /nfs/dbraw/zinc/43/47/06/387434706.db2.gz PBWNFGPIIYQYFF-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCOc1cc(N)cc(OC)c1CC#N ZINC000575717571 387436185 /nfs/dbraw/zinc/43/61/85/387436185.db2.gz IUYDPLRZLYRSKB-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1cccc(O)c1 ZINC000061888316 387847923 /nfs/dbraw/zinc/84/79/23/387847923.db2.gz YVYPCISJCPFDAX-YPMHNXCESA-N 0 0 244.294 1.743 10 30 BDEERN Cc1nn(C)c(C)c1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000061888750 387848662 /nfs/dbraw/zinc/84/86/62/387848662.db2.gz MNDOZNVAPMDQKT-QWRGUYRKSA-N 0 0 246.314 1.459 10 30 BDEERN C=C(C)CN(CC)Cc1nnnn1C(C)C ZINC000157573527 387849830 /nfs/dbraw/zinc/84/98/30/387849830.db2.gz JYOTYLXTMJLBAE-UHFFFAOYSA-N 0 0 223.324 1.652 10 30 BDEERN COc1cc(CC#N)cc([N+](=O)[O-])c1C#N ZINC000575648350 387892970 /nfs/dbraw/zinc/89/29/70/387892970.db2.gz PLOPIFDRJRUOOO-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1cc(C#N)cc(CC#N)c1[N+](=O)[O-] ZINC000575647729 387883278 /nfs/dbraw/zinc/88/32/78/387883278.db2.gz HJTNNSWVASBPCO-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN N#CCN1CCC[C@@H](c2nccs2)C1 ZINC000195346817 387920162 /nfs/dbraw/zinc/92/01/62/387920162.db2.gz YIMCJHZHXKRHAK-SECBINFHSA-N 0 0 207.302 1.846 10 30 BDEERN CC(C)n1nnnc1CN(CC#N)C1CCCC1 ZINC000156730043 388026923 /nfs/dbraw/zinc/02/69/23/388026923.db2.gz AVTATWHUMIHAHQ-UHFFFAOYSA-N 0 0 248.334 1.522 10 30 BDEERN O=C(C#CBr)NCc1cccs1 ZINC000306406993 388053342 /nfs/dbraw/zinc/05/33/42/388053342.db2.gz FSCVSFDKNISTPO-UHFFFAOYSA-N 0 0 244.113 1.720 10 30 BDEERN N#CC1(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)CCC1 ZINC000083795228 388061719 /nfs/dbraw/zinc/06/17/19/388061719.db2.gz PMFMQSCKZWGTJU-NWDGAFQWSA-N 0 0 248.326 1.850 10 30 BDEERN C=CCNc1ncnc(F)c1Br ZINC000575519080 388355815 /nfs/dbraw/zinc/35/58/15/388355815.db2.gz FABPGIXSFVDXFJ-UHFFFAOYSA-N 0 0 232.056 1.398 10 30 BDEERN CCOC(=O)[C@H](C#C[Si](C)(C)C)OC(C)=O ZINC000575431721 388473236 /nfs/dbraw/zinc/47/32/36/388473236.db2.gz IAAJAQSQPYROFK-JTQLQIEISA-N 0 0 242.347 1.362 10 30 BDEERN CCN(CC(=O)NC(C)C)c1ncccc1C#N ZINC000054613265 388594744 /nfs/dbraw/zinc/59/47/44/388594744.db2.gz FDNYCBKJWCYEQM-UHFFFAOYSA-N 0 0 246.314 1.304 10 30 BDEERN CCOC(=O)Cc1c(C)c(C=O)ccc1C#N ZINC000575392517 388602756 /nfs/dbraw/zinc/60/27/56/388602756.db2.gz LKYGTSZSUYDJNK-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCSC[C@@H](C)N(C)c1ccc(C#N)nn1 ZINC000302010697 388618241 /nfs/dbraw/zinc/61/82/41/388618241.db2.gz WEOAPOPGHYOXIG-SECBINFHSA-N 0 0 236.344 1.926 10 30 BDEERN Cc1csc(CN(C)c2nccnc2C#N)n1 ZINC000301295756 388611209 /nfs/dbraw/zinc/61/12/09/388611209.db2.gz RNEUUOCJNZUNOE-UHFFFAOYSA-N 0 0 245.311 1.750 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000225787639 388690461 /nfs/dbraw/zinc/69/04/61/388690461.db2.gz HRUXUTXDIBKOPW-KXUCPTDWSA-N 0 0 210.277 1.029 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000226715341 388727885 /nfs/dbraw/zinc/72/78/85/388727885.db2.gz KLOBLLXDUCEIRJ-IVZWLZJFSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1cc(N2CCN(C)CC2)c(C#N)c(C)n1 ZINC000156533871 388812854 /nfs/dbraw/zinc/81/28/54/388812854.db2.gz LSHHFJXMRPPKNZ-UHFFFAOYSA-N 0 0 230.315 1.322 10 30 BDEERN N#Cc1ccccc1N1CCS(=O)CC1 ZINC000049692822 132356432 /nfs/dbraw/zinc/35/64/32/132356432.db2.gz DXRDCLXXBUDSML-UHFFFAOYSA-N 0 0 220.297 1.127 10 30 BDEERN C#C[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235258622 533236487 /nfs/dbraw/zinc/23/64/87/533236487.db2.gz SGWQNVLSFILOPH-SSDOTTSWSA-N 0 0 216.200 1.295 10 30 BDEERN N#Cc1ccc(N2CCO[C@H]3CCCC[C@H]32)nn1 ZINC000301840702 132308367 /nfs/dbraw/zinc/30/83/67/132308367.db2.gz BBVJCNGSXDCXHB-NEPJUHHUSA-N 0 0 244.298 1.496 10 30 BDEERN N#Cc1ccc(N2CCCC[C@@H]2CCO)c(N)c1 ZINC000035674215 132339007 /nfs/dbraw/zinc/33/90/07/132339007.db2.gz MPTCQDDRLCRJLE-GFCCVEGCSA-N 0 0 245.326 1.882 10 30 BDEERN C[C@@H]1COCCN1c1ccc(/C(N)=N/O)cc1 ZINC000035776238 132339435 /nfs/dbraw/zinc/33/94/35/132339435.db2.gz QUSJDNJICQMINV-SECBINFHSA-N 0 0 235.287 1.006 10 30 BDEERN C[C@H]1CN(c2ncc(N)cc2C#N)C[C@H](C)O1 ZINC000037758780 132345245 /nfs/dbraw/zinc/34/52/45/132345245.db2.gz PATVFVOBKONJMV-IUCAKERBSA-N 0 0 232.287 1.149 10 30 BDEERN N#Cc1ccc(N2CCCC[C@H]2C(N)=O)c(F)c1 ZINC000042406474 132351276 /nfs/dbraw/zinc/35/12/76/132351276.db2.gz MXFSEWHNJWNELV-LBPRGKRZSA-N 0 0 247.273 1.542 10 30 BDEERN O=C[C@H]1CCCN(c2ccncc2[N+](=O)[O-])C1 ZINC000054268693 132364124 /nfs/dbraw/zinc/36/41/24/132364124.db2.gz VTOIOAYTDOMRJQ-VIFPVBQESA-N 0 0 235.243 1.405 10 30 BDEERN C[C@@H]1C(=O)NCCN1c1cc(Cl)ccc1C#N ZINC000104141011 132434390 /nfs/dbraw/zinc/43/43/90/132434390.db2.gz MXSRVVUMPZJFGQ-MRVPVSSYSA-N 0 0 249.701 1.536 10 30 BDEERN C=CC[C@@H](C)NC(=O)[C@H](NC(=O)OC)C(C)C ZINC000116851517 133442636 /nfs/dbraw/zinc/44/26/36/133442636.db2.gz JMKIUAPZNUBTFM-NXEZZACHSA-N 0 0 242.319 1.448 10 30 BDEERN CN1CCN(C(=O)C2=CCCCCC2)C[C@H]1C#N ZINC000274734446 133548890 /nfs/dbraw/zinc/54/88/90/133548890.db2.gz REMRQWNKEQGHPO-CYBMUJFWSA-N 0 0 247.342 1.543 10 30 BDEERN CC#CCN1CCO[C@H](c2nccs2)C1 ZINC000160112149 133642969 /nfs/dbraw/zinc/64/29/69/133642969.db2.gz DDXPTTBQEWGZEQ-JTQLQIEISA-N 0 0 222.313 1.540 10 30 BDEERN C=CCCO[C@H](C)C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000131158994 133660780 /nfs/dbraw/zinc/66/07/80/133660780.db2.gz MHESAFTXMPQKIS-SDDRHHMPSA-N 0 0 241.331 1.603 10 30 BDEERN C[C@@H]1CC[C@H](C)CN1S(=O)(=O)CCC#N ZINC000336267545 134141635 /nfs/dbraw/zinc/14/16/35/134141635.db2.gz WNDIEKGRMQAQDK-VHSXEESVSA-N 0 0 230.333 1.350 10 30 BDEERN CN1CCN(C(=O)[C@H]2CCCC2(C)C)C[C@H]1C#N ZINC000336508864 134148833 /nfs/dbraw/zinc/14/88/33/134148833.db2.gz JPTRBRNVQRUWCC-VXGBXAGGSA-N 0 0 249.358 1.479 10 30 BDEERN C#CCNC(=O)CNc1ccc2ccccc2n1 ZINC000302750567 134158135 /nfs/dbraw/zinc/15/81/35/134158135.db2.gz UGSQFUGCJRLQMN-UHFFFAOYSA-N 0 0 239.278 1.396 10 30 BDEERN C=CCCCNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000302114272 134230321 /nfs/dbraw/zinc/23/03/21/134230321.db2.gz QKMJWKAWDZVBJC-UHFFFAOYSA-N 0 0 244.294 1.877 10 30 BDEERN C[C@H](C#N)N1CCC(CN2CCCCC2=O)CC1 ZINC000182177822 134342538 /nfs/dbraw/zinc/34/25/38/134342538.db2.gz QFRUDDRQWYTRPX-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCC(=O)NC1CCCC1 ZINC000408103780 134392411 /nfs/dbraw/zinc/39/24/11/134392411.db2.gz BTCYCMTWHJWFJT-JQWIXIFHSA-N 0 0 235.331 1.327 10 30 BDEERN Cc1nsc(N2CC[C@H](CCO)C2)c1C#N ZINC000408106274 134393191 /nfs/dbraw/zinc/39/31/91/134393191.db2.gz XDUSTAJYRSUGOJ-SECBINFHSA-N 0 0 237.328 1.532 10 30 BDEERN CC(=O)N1CC[C@H](Nc2cc(C#N)cc(C)n2)C1 ZINC000408105537 134393381 /nfs/dbraw/zinc/39/33/81/134393381.db2.gz HLWKYLIKNMLNMQ-LBPRGKRZSA-N 0 0 244.298 1.294 10 30 BDEERN C[C@]1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CCCOC1 ZINC000408168901 134430933 /nfs/dbraw/zinc/43/09/33/134430933.db2.gz MVWFPEUMUYCSSF-WZRBSPASSA-N 0 0 236.315 1.612 10 30 BDEERN Cc1nc(CN2CCN([C@@H](C)C#N)CC2)oc1C ZINC000109452935 134501670 /nfs/dbraw/zinc/50/16/70/134501670.db2.gz MHBKOYBXHZQNEA-JTQLQIEISA-N 0 0 248.330 1.321 10 30 BDEERN C[C@@H](C#N)N1CCO[C@@H](c2ccco2)C1 ZINC000248456396 135012458 /nfs/dbraw/zinc/01/24/58/135012458.db2.gz LOYVYRLVBZMPCM-GXSJLCMTSA-N 0 0 206.245 1.565 10 30 BDEERN COC[C@H](C)CC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000251438570 135069841 /nfs/dbraw/zinc/06/98/41/135069841.db2.gz AMHNESYSDSKXRD-OUAUKWLOSA-N 0 0 224.304 1.467 10 30 BDEERN N#Cc1cc(F)ccc1N1CC[C@@H](CCO)C1 ZINC000078365242 135119559 /nfs/dbraw/zinc/11/95/59/135119559.db2.gz SWZUUTPBALRSKO-JTQLQIEISA-N 0 0 234.274 1.906 10 30 BDEERN C[C@H](C#N)N1CCCC[C@@H]1[C@H]1CCC[C@H]1O ZINC000253101250 135121872 /nfs/dbraw/zinc/12/18/72/135121872.db2.gz XDFDEVWIHYFXQS-FDYHWXHSSA-N 0 0 222.332 1.914 10 30 BDEERN C#C[C@]1(O)C[C@H](C)[N@+](C)([O-])[C@H]2CCCC[C@H]21 ZINC000255988829 135130722 /nfs/dbraw/zinc/13/07/22/135130722.db2.gz MWFCMXJZHKNTGD-NDKCEZKHSA-N 0 0 223.316 1.646 10 30 BDEERN Cc1nocc1CN[C@@H]1CCC[C@H]1C#N ZINC000334239142 135398976 /nfs/dbraw/zinc/39/89/76/135398976.db2.gz KOMUFJSXZZHNBT-GXSJLCMTSA-N 0 0 205.261 1.765 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(c2cccc(F)c2C#N)C1 ZINC000335235681 135409839 /nfs/dbraw/zinc/40/98/39/135409839.db2.gz FUUIFGBBCNYRFQ-NXEZZACHSA-N 0 0 234.274 1.904 10 30 BDEERN N#Cc1cccc(C(=O)N[C@H]2CCC[C@H]2C#N)c1 ZINC000061889030 135563059 /nfs/dbraw/zinc/56/30/59/135563059.db2.gz JOMXMEZLANKYLY-STQMWFEESA-N 0 0 239.278 1.980 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)N1CCCC1 ZINC000091968380 135568175 /nfs/dbraw/zinc/56/81/75/135568175.db2.gz HOPFCNONBWKMPS-VHSXEESVSA-N 0 0 207.277 1.484 10 30 BDEERN Cc1ncoc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000093695690 135605752 /nfs/dbraw/zinc/60/57/52/135605752.db2.gz QOJPXJKSTSAVAV-DTWKUNHWSA-N 0 0 219.244 1.405 10 30 BDEERN COC(=O)[C@@H](NCC1(C#N)CC1)c1ccccc1 ZINC000343321724 135645065 /nfs/dbraw/zinc/64/50/65/135645065.db2.gz FXOSSCWGBONTNI-LBPRGKRZSA-N 0 0 244.294 1.794 10 30 BDEERN Cc1c[nH]cc(C(=O)N[C@H]2CCC[C@H]2C#N)c1=O ZINC000408167655 397968568 /nfs/dbraw/zinc/96/85/68/397968568.db2.gz FJHHKFZLQWAYLT-ONGXEEELSA-N 0 0 245.282 1.105 10 30 BDEERN N#Cc1nccc2cc(N3CC[C@@H]3CO)ccc21 ZINC000143440129 397988654 /nfs/dbraw/zinc/98/86/54/397988654.db2.gz KNGSAJMIBYKLGO-GFCCVEGCSA-N 0 0 239.278 1.677 10 30 BDEERN CC(/C=C/[C@](C)(O)C1(C#N)CC1)=C\C(N)=O ZINC000584623312 398079059 /nfs/dbraw/zinc/07/90/59/398079059.db2.gz ZQGKGRLFAYKONT-BWILYCQOSA-N 0 0 220.272 1.029 10 30 BDEERN Cc1nc(C#CC2CC2)c([N+](=O)[O-])n1C ZINC000584634558 398083614 /nfs/dbraw/zinc/08/36/14/398083614.db2.gz NDRNQRNPUCLIBI-UHFFFAOYSA-N 0 0 205.217 1.398 10 30 BDEERN COC(=O)c1ccc(CN[C@@H]2CCC[C@H]2C#N)o1 ZINC000061892492 398107757 /nfs/dbraw/zinc/10/77/57/398107757.db2.gz CULNSALZGAWCPI-GXSJLCMTSA-N 0 0 248.282 1.848 10 30 BDEERN CC(C)NC(=O)CNc1ccccc1C#N ZINC000020051262 167060322 /nfs/dbraw/zinc/06/03/22/167060322.db2.gz ZTOBCIKVIJVEDH-UHFFFAOYSA-N 0 0 217.272 1.495 10 30 BDEERN C#CCCCCNC(=O)[C@H]1OCC[C@H]1C ZINC000159274017 166125364 /nfs/dbraw/zinc/12/53/64/166125364.db2.gz HKVXOXDJUSEMHO-MNOVXSKESA-N 0 0 209.289 1.331 10 30 BDEERN C#CCC[NH+]1CCN([C@H](C#N)CCC)CC1 ZINC000104352561 166137832 /nfs/dbraw/zinc/13/78/32/166137832.db2.gz KFEXPWCTZXEWTN-ZDUSSCGKSA-N 0 0 219.332 1.320 10 30 BDEERN C#CCNCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000095081744 166187502 /nfs/dbraw/zinc/18/75/02/166187502.db2.gz WHGLTCURTHYNCY-UHFFFAOYSA-N 0 0 247.685 1.373 10 30 BDEERN C#CCN[C@H](C)c1nc2ccccc2n1C ZINC000019875628 166192537 /nfs/dbraw/zinc/19/25/37/166192537.db2.gz BVVCTJQCJOOYPO-SNVBAGLBSA-N 0 0 213.284 1.857 10 30 BDEERN c1csc(N=NCc2cccnc2)n1 ZINC000011547734 166229538 /nfs/dbraw/zinc/22/95/38/166229538.db2.gz CFXNYKMXCRGETH-KPKJPENVSA-N 0 0 204.258 1.984 10 30 BDEERN C=CCCCn1ncc2ncccc2c1=O ZINC000096447956 166247182 /nfs/dbraw/zinc/24/71/82/166247182.db2.gz XJPLKXQSGSYBHO-UHFFFAOYSA-N 0 0 215.256 1.758 10 30 BDEERN C=CCC[C@@](N)(C(=O)OC)C(F)(F)F ZINC000043464689 166300496 /nfs/dbraw/zinc/30/04/96/166300496.db2.gz LGTRPXSUGOBEDL-SSDOTTSWSA-N 0 0 211.183 1.385 10 30 BDEERN C=CCN1C(=O)Cc2ccccc2C1=O ZINC000057490881 166350942 /nfs/dbraw/zinc/35/09/42/166350942.db2.gz ZUFBWOQXGQDYHI-UHFFFAOYSA-N 0 0 201.225 1.398 10 30 BDEERN C=CCNC(=O)[C@@H](C#N)Cc1ccccc1 ZINC000044812596 166381559 /nfs/dbraw/zinc/38/15/59/166381559.db2.gz KNMLOFLSPRWNRY-GFCCVEGCSA-N 0 0 214.268 1.671 10 30 BDEERN C=CCNC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000038055856 166388775 /nfs/dbraw/zinc/38/87/75/166388775.db2.gz XKXJWTKGXQVBLI-VIFPVBQESA-N 0 0 220.272 1.338 10 30 BDEERN C=CCNC(=O)c1ccc2c[nH]nc2c1 ZINC000060393130 166393902 /nfs/dbraw/zinc/39/39/02/166393902.db2.gz BFDSLHCZCVYILK-UHFFFAOYSA-N 0 0 201.229 1.479 10 30 BDEERN C=CCNC(=S)NC(=O)C(C)(C)C ZINC000040866359 166394758 /nfs/dbraw/zinc/39/47/58/166394758.db2.gz SRCCXMJTUUZHGR-UHFFFAOYSA-N 0 0 200.307 1.209 10 30 BDEERN C=CCNCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000041612375 166398427 /nfs/dbraw/zinc/39/84/27/166398427.db2.gz IVCXCRDTTDFKBE-UHFFFAOYSA-N 0 0 220.228 1.553 10 30 BDEERN C=CCNc1nc(Cl)nc(OC)n1 ZINC000002037811 166410639 /nfs/dbraw/zinc/41/06/39/166410639.db2.gz PAVRKDSOWUZWHF-UHFFFAOYSA-N 0 0 200.629 1.132 10 30 BDEERN CC(C)C(=O)NCc1cccc(C#CCCO)c1 ZINC000049589316 166722176 /nfs/dbraw/zinc/72/21/76/166722176.db2.gz PNIBPQJVPGJILB-UHFFFAOYSA-N 0 0 245.322 1.693 10 30 BDEERN CC(C)NC1(C#N)CCC2(CC1)OCCO2 ZINC000036924679 167092379 /nfs/dbraw/zinc/09/23/79/167092379.db2.gz ZYSQHTCMFQDUNJ-UHFFFAOYSA-N 0 0 224.304 1.564 10 30 BDEERN CC(C)N[C@@H](C#N)CCN1CCOC(C)(C)C1 ZINC000062435230 167130382 /nfs/dbraw/zinc/13/03/82/167130382.db2.gz KCLRRSURENOAQE-GFCCVEGCSA-N 0 0 239.363 1.377 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)Nc1ccncc1 ZINC000044811836 167340616 /nfs/dbraw/zinc/34/06/16/167340616.db2.gz CYOLBZSSWRFGGA-SNVBAGLBSA-N 0 0 203.245 1.816 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000175097384 167378494 /nfs/dbraw/zinc/37/84/94/167378494.db2.gz YIACCCVNTNZRFK-MRVPVSSYSA-N 0 0 205.261 1.661 10 30 BDEERN CC1CC(=O)N([C@@H]2CCC[C@H]2C#N)C(=O)C1 ZINC000061890042 168138877 /nfs/dbraw/zinc/13/88/77/168138877.db2.gz VODPESPECKVJBA-VHSXEESVSA-N 0 0 220.272 1.464 10 30 BDEERN CCC(=O)N(CC/C(N)=N/O)c1ccccc1 ZINC000040369223 168213000 /nfs/dbraw/zinc/21/30/00/168213000.db2.gz LWJIHLDYQPAJIC-UHFFFAOYSA-N 0 0 235.287 1.566 10 30 BDEERN CCC(=O)c1ccccc1OCC(=O)NCC#N ZINC000019479285 168258634 /nfs/dbraw/zinc/25/86/34/168258634.db2.gz UOSRGOQEUZTBRJ-UHFFFAOYSA-N 0 0 246.266 1.298 10 30 BDEERN CCC(C)(C)NC(=O)CN1CCCC[C@H]1C=O ZINC000054238377 168290274 /nfs/dbraw/zinc/29/02/74/168290274.db2.gz SIIOOZXSDCBVKF-NSHDSACASA-N 0 0 240.347 1.345 10 30 BDEERN CCNC(=O)CN(CC)c1ccc(N)cc1C#N ZINC000042370352 170057711 /nfs/dbraw/zinc/05/77/11/170057711.db2.gz LXEHZSXKPBITNE-UHFFFAOYSA-N 0 0 246.314 1.103 10 30 BDEERN CCNC(=O)[C@@H](C)N[C@@H]1CCCCC[C@@H]1C#N ZINC000054826635 170089086 /nfs/dbraw/zinc/08/90/86/170089086.db2.gz BBNINGZBASBYKP-IJLUTSLNSA-N 0 0 237.347 1.573 10 30 BDEERN CCNC(=O)[C@H](C)Oc1ccc(C#N)cc1OC ZINC000007186824 170096700 /nfs/dbraw/zinc/09/67/00/170096700.db2.gz CBEBEGHISRATEQ-VIFPVBQESA-N 0 0 248.282 1.470 10 30 BDEERN CCNC(=O)[C@H](C)n1c(C)c(C)c(C#N)c1N ZINC000049223804 170097993 /nfs/dbraw/zinc/09/79/93/170097993.db2.gz VJEPBBKQDGVUAI-VIFPVBQESA-N 0 0 234.303 1.256 10 30 BDEERN CCNC(=O)c1cc(N(C)C[C@@H](C)C#N)ccn1 ZINC000042461184 170099901 /nfs/dbraw/zinc/09/99/01/170099901.db2.gz ZFCWKZXCIUYSNP-JTQLQIEISA-N 0 0 246.314 1.427 10 30 BDEERN CCN[C@@H](C#N)CN1CCC(C)(C)CC1 ZINC000061821686 170138390 /nfs/dbraw/zinc/13/83/90/170138390.db2.gz LIYXYDIISNBNPO-NSHDSACASA-N 0 0 209.337 1.610 10 30 BDEERN CCN[C@H](C#N)CCN1CCO[C@H]2CCC[C@@H]21 ZINC000062436964 170155992 /nfs/dbraw/zinc/15/59/92/170155992.db2.gz PFEDGSQXQUIPPK-AVGNSLFASA-N 0 0 237.347 1.131 10 30 BDEERN CCN[C@H](C#N)c1ccc(O)c(OC)c1 ZINC000020379728 170156144 /nfs/dbraw/zinc/15/61/44/170156144.db2.gz GMKIIRAGLFSLPL-SECBINFHSA-N 0 0 206.245 1.575 10 30 BDEERN CCN[C@](C)(C#N)CCN(C)Cc1nccn1C ZINC000062319690 170169966 /nfs/dbraw/zinc/16/99/66/170169966.db2.gz UWWOYVQPPDERHV-ZDUSSCGKSA-N 0 0 249.362 1.134 10 30 BDEERN CCN[C@](C)(C#N)Cn1cnc(C)c1C ZINC000051928011 170170381 /nfs/dbraw/zinc/17/03/81/170170381.db2.gz PUIYXSOXCZLXAX-LLVKDONJSA-N 0 0 206.293 1.392 10 30 BDEERN CCOC(=O)/C(C)=N/NCCc1ccccc1 ZINC000029220253 170182311 /nfs/dbraw/zinc/18/23/11/170182311.db2.gz HSBNBWBKLNZIMF-RVDMUPIBSA-N 0 0 234.299 1.758 10 30 BDEERN CCOC(=O)C#CCNC(=O)OC(C)(C)C ZINC000095093333 170183679 /nfs/dbraw/zinc/18/36/79/170183679.db2.gz JXCKLJCNOBDJJA-UHFFFAOYSA-N 0 0 227.260 1.078 10 30 BDEERN CCOC(=O)CN(CC#N)C(=O)OC(C)(C)C ZINC000095642618 170216131 /nfs/dbraw/zinc/21/61/31/170216131.db2.gz XXENWWFUXGWFEE-UHFFFAOYSA-N 0 0 242.275 1.310 10 30 BDEERN CCOC(=O)N1CCN([C@H](C)CC#N)CC1 ZINC000049820101 170239639 /nfs/dbraw/zinc/23/96/39/170239639.db2.gz GHIFFCHLTPVLOD-SNVBAGLBSA-N 0 0 225.292 1.063 10 30 BDEERN CCOC(=O)Nc1ccc(C#CCCO)cc1 ZINC000037551817 170243964 /nfs/dbraw/zinc/24/39/64/170243964.db2.gz DBDDDWBSVNLPPD-UHFFFAOYSA-N 0 0 233.267 1.989 10 30 BDEERN CCOC(=O)[C@H](C#N)c1nccc(C)c1[N+](=O)[O-] ZINC000091302026 170264330 /nfs/dbraw/zinc/26/43/30/170264330.db2.gz VHSRZSPXKKNZLO-MRVPVSSYSA-N 0 0 249.226 1.469 10 30 BDEERN CCOC(=O)[C@H]1O[C@H]1c1ccc(C)cc1 ZINC000005857058 170282764 /nfs/dbraw/zinc/28/27/64/170282764.db2.gz UMSHXRVBYUKRDF-QWRGUYRKSA-N 0 0 206.241 1.998 10 30 BDEERN CCOC(=O)c1cccnc1N(C)[C@@H](C)CC#N ZINC000063096273 170299966 /nfs/dbraw/zinc/29/99/66/170299966.db2.gz GEOJNZYJWSQVAG-JTQLQIEISA-N 0 0 247.298 1.997 10 30 BDEERN CCOC(=O)c1cnn(CCC#N)c1C1CC1 ZINC000063126185 170303721 /nfs/dbraw/zinc/30/37/21/170303721.db2.gz NCJFJESQIBZVCR-UHFFFAOYSA-N 0 0 233.271 1.851 10 30 BDEERN CC[C@@H](C#N)N1C(=O)CC2(CCCC2)C1=O ZINC000040365897 170659402 /nfs/dbraw/zinc/65/94/02/170659402.db2.gz DMMNSVRKHHZOJG-VIFPVBQESA-N 0 0 220.272 1.608 10 30 BDEERN CC[C@@H]1CC[C@H](C#N)[C@H](N2CCNC(=O)[C@@H]2C)C1 ZINC000104143699 171046170 /nfs/dbraw/zinc/04/61/70/171046170.db2.gz RGXBDXFZTVAUNJ-UMSGYPCISA-N 0 0 249.358 1.525 10 30 BDEERN CC[C@@H]1CN(CC[C@@H](C#N)NC(C)C)CCO1 ZINC000062434810 171083611 /nfs/dbraw/zinc/08/36/11/171083611.db2.gz ZIBFLQRRHLAKHR-QWHCGFSZSA-N 0 0 239.363 1.377 10 30 BDEERN CC[C@@]1(C)NC(=O)[C@@H]2C[C@H](S)CN21 ZINC000039100646 171208518 /nfs/dbraw/zinc/20/85/18/171208518.db2.gz KFRZQBJPKINLNJ-ZKWXMUAHSA-N 0 0 200.307 1.455 10 30 BDEERN CC[C@H](C#N)NCc1ccc2c(c1)OCO2 ZINC000061674803 171219230 /nfs/dbraw/zinc/21/92/30/171219230.db2.gz VDXKRZCSMKHYNM-SNVBAGLBSA-N 0 0 218.256 1.807 10 30 BDEERN CC[C@H](C#N)S(=O)(=O)c1ccc(N)cc1 ZINC000043554104 171219703 /nfs/dbraw/zinc/21/97/03/171219703.db2.gz LOYXZSLCUVKBEJ-SECBINFHSA-N 0 0 224.285 1.345 10 30 BDEERN CN(C)/C=N/C(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000197181547 172352363 /nfs/dbraw/zinc/35/23/63/172352363.db2.gz LUMZURMIPNGOKG-MHOZJTDXSA-N 0 0 223.345 1.415 10 30 BDEERN CN(C)/N=N/c1ccc(C#N)cc1C(N)=O ZINC000018069169 172353038 /nfs/dbraw/zinc/35/30/38/172353038.db2.gz RMRFZAZJEUUYOS-BUHFOSPRSA-N 0 0 217.232 1.217 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1c1ncccc1C#N ZINC000248035025 172386579 /nfs/dbraw/zinc/38/65/79/172386579.db2.gz UQXQJFLNDDWAQP-LLVKDONJSA-N 0 0 244.298 1.010 10 30 BDEERN CNC(=S)N=NCc1ccccc1O ZINC000056701362 172957358 /nfs/dbraw/zinc/95/73/58/172957358.db2.gz UFQANJFFCZGQCI-WDZFZDKYSA-N 0 0 209.274 1.231 10 30 BDEERN CNC(=O)CCOc1ccc(C#N)cc1 ZINC000051759498 173262007 /nfs/dbraw/zinc/26/20/07/173262007.db2.gz XITHAWIZPOMDKT-UHFFFAOYSA-N 0 0 204.229 1.073 10 30 BDEERN CNC(=S)N/N=C/c1ccccc1F ZINC000006578978 173315816 /nfs/dbraw/zinc/31/58/16/173315816.db2.gz BOJOJBSEWFNFOZ-WUXMJOGZSA-N 0 0 211.265 1.254 10 30 BDEERN CN[C@@H](C#N)c1ccc(OC)c(OC)c1OC ZINC000020378034 173410861 /nfs/dbraw/zinc/41/08/61/173410861.db2.gz IUUMTQPZDCXQIV-VIFPVBQESA-N 0 0 236.271 1.496 10 30 BDEERN COC(=O)/C=C1/OC(c2ccc(C)cc2)=CC1=O ZINC000033638458 173496994 /nfs/dbraw/zinc/49/69/94/173496994.db2.gz VEIIXMIJRSTZOE-MDWZMJQESA-N 0 0 244.246 1.992 10 30 BDEERN COC(=O)[C@H](C#N)Cc1ccc(OC)cc1 ZINC000001456310 173762652 /nfs/dbraw/zinc/76/26/52/173762652.db2.gz NOUJMGDTEQYJCS-JTQLQIEISA-N 0 0 219.240 1.550 10 30 BDEERN COCCN[C@H](C#N)c1ccccc1F ZINC000019988469 174339519 /nfs/dbraw/zinc/33/95/19/174339519.db2.gz CSGQRERYIIREMQ-LLVKDONJSA-N 0 0 208.236 1.626 10 30 BDEERN COCCO[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000019847372 174365606 /nfs/dbraw/zinc/36/56/06/174365606.db2.gz IKRCXXKWLSBJKD-JTQLQIEISA-N 0 0 248.282 1.548 10 30 BDEERN COc1cc([C@@H]2CO2)cc(OC)c1OC ZINC000019730688 175015599 /nfs/dbraw/zinc/01/55/99/175015599.db2.gz WXBAEPCTXMEJNV-JTQLQIEISA-N 0 0 210.229 1.784 10 30 BDEERN COc1ccc(-c2cc(=O)[nH]cc2C#N)cc1 ZINC000038339567 175029908 /nfs/dbraw/zinc/02/99/08/175029908.db2.gz CPFOGDHVBOOTCH-UHFFFAOYSA-N 0 0 226.235 1.922 10 30 BDEERN COc1ccc(-c2n[nH]nc2C#N)cc1OC ZINC000028876112 175038342 /nfs/dbraw/zinc/03/83/42/175038342.db2.gz NRPHCRAZRPAUDS-UHFFFAOYSA-N 0 0 230.227 1.361 10 30 BDEERN COc1ccc(-n2cc(C#N)c(N)n2)cc1 ZINC000000093214 175044262 /nfs/dbraw/zinc/04/42/62/175044262.db2.gz XTTRNAUTXPPTRF-UHFFFAOYSA-N 0 0 214.228 1.335 10 30 BDEERN COc1ccc([C@H]2OC[C@H](C)[C@@H](C=O)O2)cc1 ZINC000095933478 175198935 /nfs/dbraw/zinc/19/89/35/175198935.db2.gz MNQAPGBMXMPHSL-BIMULSAOSA-N 0 0 236.267 1.944 10 30 BDEERN COc1ccc2c(c1)CCC[C@]2(C#N)NCCO ZINC000053707922 175209255 /nfs/dbraw/zinc/20/92/55/175209255.db2.gz ONGYQNAAVXSCMO-CQSZACIVSA-N 0 0 246.310 1.332 10 30 BDEERN COc1cccc(/C=N\n2cnnc2)c1OC ZINC000000135895 175241362 /nfs/dbraw/zinc/24/13/62/175241362.db2.gz MGBDZZMBYNRNDG-NSIKDUERSA-N 0 0 232.243 1.178 10 30 BDEERN COc1cccc(OC)c1-c1nc(C#N)c(N)o1 ZINC000077398064 175280526 /nfs/dbraw/zinc/28/05/26/175280526.db2.gz DLSGHUHYRUSENK-UHFFFAOYSA-N 0 0 245.238 1.813 10 30 BDEERN COc1nc(N(C)CCC#N)ccc1N ZINC000037066585 175392622 /nfs/dbraw/zinc/39/26/22/175392622.db2.gz UQXCONGIYWEBEJ-UHFFFAOYSA-N 0 0 206.249 1.022 10 30 BDEERN C[C@@H]1C(=O)NCCN1[C@@H]1CCCCC[C@@H]1C#N ZINC000104142284 176047270 /nfs/dbraw/zinc/04/72/70/176047270.db2.gz KPWSEEQXACNCNX-IJLUTSLNSA-N 0 0 235.331 1.279 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](N2CCN(C)CC2)C1 ZINC000037145727 176219146 /nfs/dbraw/zinc/21/91/46/176219146.db2.gz FXXFMFFJHFYVMU-JHJVBQTASA-N 0 0 221.348 1.562 10 30 BDEERN C[C@@H]1CN(C(=O)c2ccc(C#N)o2)C[C@@H](C)O1 ZINC000335072222 176260417 /nfs/dbraw/zinc/26/04/17/176260417.db2.gz RXRYEIIDFPFLJJ-RKDXNWHRSA-N 0 0 234.255 1.401 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(C#N)c[nH]1 ZINC000177883218 176345682 /nfs/dbraw/zinc/34/56/82/176345682.db2.gz ICWNPCBQQGNOCL-RKDXNWHRSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)c1ccc(C#N)o1 ZINC000309370270 176479812 /nfs/dbraw/zinc/47/98/12/176479812.db2.gz QAVBVTNVQMGTKX-IONNQARKSA-N 0 0 220.228 1.058 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)c1ccc(N)cc1 ZINC000037823285 176551879 /nfs/dbraw/zinc/55/18/79/176551879.db2.gz BLBKQHUGJWKRRT-SECBINFHSA-N 0 0 217.272 1.500 10 30 BDEERN C[C@H](C#N)NC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000040220922 176555654 /nfs/dbraw/zinc/55/56/54/176555654.db2.gz AGPXCRVQOHRNMN-SSDOTTSWSA-N 0 0 234.215 1.628 10 30 BDEERN C[C@H](SC[C@@H](O)CO)c1ccc(C#N)cc1 ZINC000177416632 177028006 /nfs/dbraw/zinc/02/80/06/177028006.db2.gz GYFFYJHEMNOQSF-CABZTGNLSA-N 0 0 237.324 1.706 10 30 BDEERN C[C@H](c1cnn(C)c1)N(C)c1ccc(C#N)nn1 ZINC000302029394 177052750 /nfs/dbraw/zinc/05/27/50/177052750.db2.gz JFQGTYHYMQLDNY-SECBINFHSA-N 0 0 242.286 1.279 10 30 BDEERN C[C@H]1C(=O)NCCN1[C@@H]1CCCCC[C@@H]1C#N ZINC000104142288 177060139 /nfs/dbraw/zinc/06/01/39/177060139.db2.gz KPWSEEQXACNCNX-QJPTWQEYSA-N 0 0 235.331 1.279 10 30 BDEERN C[C@H]1CC(=O)N(c2ccc(OCC#N)cc2)C1=O ZINC000103104841 177062092 /nfs/dbraw/zinc/06/20/92/177062092.db2.gz QWSVJTCPVFJQOT-VIFPVBQESA-N 0 0 244.250 1.488 10 30 BDEERN C[C@H]1CC2=C(CC(C)(C)CC2=O)NC1=O ZINC000000100298 177067611 /nfs/dbraw/zinc/06/76/11/177067611.db2.gz VCCAWNRYADWUIY-ZETCQYMHSA-N 0 0 207.273 1.786 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)cc1 ZINC000076357455 177298195 /nfs/dbraw/zinc/29/81/95/177298195.db2.gz ZVVKKLWOUYBXIJ-PHIMTYICSA-N 0 0 244.294 1.808 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)COc1ccc(C#N)cc1 ZINC000052290238 177346443 /nfs/dbraw/zinc/34/64/43/177346443.db2.gz CDPUKNJFUJQVPH-CABZTGNLSA-N 0 0 230.267 1.462 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(C#N)cc1 ZINC000075979327 177384158 /nfs/dbraw/zinc/38/41/58/177384158.db2.gz UBIJSVZYTVVRPR-JOYOIKCWSA-N 0 0 229.283 1.766 10 30 BDEERN C[C@H]1NC(=O)CC[C@H]1Nc1ccnc(C#N)c1 ZINC000286484338 177394048 /nfs/dbraw/zinc/39/40/48/177394048.db2.gz PEJNJIWGTXFLTD-LDYMZIIASA-N 0 0 230.271 1.032 10 30 BDEERN C[C@H]1C[C@H](O)CN(c2ccnc(C#N)c2)C1 ZINC000401768818 226362147 /nfs/dbraw/zinc/36/21/47/226362147.db2.gz ZVUAUTYKDSPRTR-CABZTGNLSA-N 0 0 217.272 1.160 10 30 BDEERN CCc1nn([C@@H](C)C2CC2)c(N)c1C#N ZINC000087503531 259085320 /nfs/dbraw/zinc/08/53/20/259085320.db2.gz RCTJKUPENMRWLW-ZETCQYMHSA-N 0 0 204.277 1.870 10 30 BDEERN C=C(c1ccc(C#N)cc1)S(C)(=O)=O ZINC000536958399 323970466 /nfs/dbraw/zinc/97/04/66/323970466.db2.gz JXLQSSGEPAKNSO-UHFFFAOYSA-N 0 0 207.254 1.574 10 30 BDEERN Cc1cc(C#N)nc(N2C[C@H]3CCC[C@H]32)n1 ZINC000553083406 325676654 /nfs/dbraw/zinc/67/66/54/325676654.db2.gz GERUQVZOFCRFCV-MWLCHTKSSA-N 0 0 214.272 1.645 10 30 BDEERN C=C(C)CNC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000156286307 326226354 /nfs/dbraw/zinc/22/63/54/326226354.db2.gz WHKYDSHHFGXPMX-UHFFFAOYSA-N 0 0 248.330 1.875 10 30 BDEERN Cc1cc(C#N)cc(NCC2CC(O)C2)n1 ZINC000157584761 326285094 /nfs/dbraw/zinc/28/50/94/326285094.db2.gz XILCEZCWHJINOP-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CC=C(C(F)(F)F)CC1 ZINC000382522117 487545938 /nfs/dbraw/zinc/54/59/38/487545938.db2.gz BEOGNLNFSBGFPR-MRVPVSSYSA-N 0 0 235.205 1.820 10 30 BDEERN CC(C)(C)OC(=O)N1CCC(=NO)C1 ZINC000254296929 518799974 /nfs/dbraw/zinc/79/99/74/518799974.db2.gz VGGFRVVFQKZXFV-UHFFFAOYSA-N 0 0 200.238 1.457 10 30 BDEERN COC(=O)CC[C@@H](C#N)c1cc(C)ccn1 ZINC000057354500 523110514 /nfs/dbraw/zinc/11/05/14/523110514.db2.gz WDHVZVRQMOCAEZ-JTQLQIEISA-N 0 0 218.256 1.950 10 30 BDEERN C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(C)CO1 ZINC000072207792 525254788 /nfs/dbraw/zinc/25/47/88/525254788.db2.gz CAOPVAKDLCTTOX-GMSGAONNSA-N 0 0 201.266 1.689 10 30 BDEERN CC(C)(C#N)CCSC[C@H](O)CO ZINC000086659568 534991341 /nfs/dbraw/zinc/99/13/41/534991341.db2.gz ZLDSFYLMRIWNBT-MRVPVSSYSA-N 0 0 203.307 1.013 10 30 BDEERN CC1(C(=O)N[C@H]2CCC(=O)NC2)COC1 ZINC000329457502 535266210 /nfs/dbraw/zinc/26/62/10/535266210.db2.gz NSOHCCMECZIZLK-ZETCQYMHSA-N 0 0 212.249 1.098 10 30 BDEERN CC[C@](C)(OC)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000300553587 535865460 /nfs/dbraw/zinc/86/54/60/535865460.db2.gz GLPWRNCIYJILNH-UMNHJUIQSA-N 0 0 224.304 1.610 10 30 BDEERN CN[C@H](C#N)CN1CCCc2ccccc21 ZINC000045307638 536378504 /nfs/dbraw/zinc/37/85/04/536378504.db2.gz CKCTUMZJTKJMMR-GFCCVEGCSA-N 0 0 215.300 1.551 10 30 BDEERN CN1CC[C@@H](Nc2ccc(C#N)cc2F)C1=O ZINC000078020648 536458360 /nfs/dbraw/zinc/45/83/60/536458360.db2.gz VYTGQTPUURGJCQ-LLVKDONJSA-N 0 0 233.246 1.340 10 30 BDEERN COc1ccc(N2CCN([C@@H](C)C#N)CC2)cc1 ZINC000038450855 536701169 /nfs/dbraw/zinc/70/11/69/536701169.db2.gz JCIBCEGVCAOYNG-LBPRGKRZSA-N 0 0 245.326 1.729 10 30 BDEERN CO[C@@H]1CCc2nc(N)c(C#N)cc2C1 ZINC000725245722 538002090 /nfs/dbraw/zinc/00/20/90/538002090.db2.gz MAMQEBFUHKDZFG-SECBINFHSA-N 0 0 203.245 1.039 10 30 BDEERN C[C@@H]1COc2ccccc2[C@@]12O[C@H]2C#N ZINC000307016210 566277460 /nfs/dbraw/zinc/27/74/60/566277460.db2.gz RCRTUDNLPGOYFB-ZHAHWJHGSA-N 0 0 201.225 1.833 10 30 BDEERN COc1ccc2c(c1)C[C@]1(CC2)O[C@@H]1C#N ZINC000309506049 566337823 /nfs/dbraw/zinc/33/78/23/566337823.db2.gz PQZOWXFKLSPJNJ-OLZOCXBDSA-N 0 0 215.252 1.845 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H](C(C)(C)C)NC1=S ZINC000757133359 582509805 /nfs/dbraw/zinc/50/98/05/582509805.db2.gz IAPOBNJYXLAGRZ-HTQZYQBOSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@H](C)N1C(=S)N[C@H](C(C)C)C1=O ZINC000757134824 582513370 /nfs/dbraw/zinc/51/33/70/582513370.db2.gz PNBIVVWNZDLXDH-JGVFFNPUSA-N 0 0 212.318 1.302 10 30 BDEERN C#C[C@@H](C)Nc1nc(C)ncc1C(=O)OC ZINC000300981790 582600145 /nfs/dbraw/zinc/60/01/45/582600145.db2.gz YTFMKKIQIFETNT-SSDOTTSWSA-N 0 0 219.244 1.005 10 30 BDEERN C#CCCCCC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000222934959 582735496 /nfs/dbraw/zinc/73/54/96/582735496.db2.gz MYXSQNOISLPRCS-RYUDHWBXSA-N 0 0 223.316 1.457 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[C@@H](C#N)c2ccccn2)O1 ZINC000121504579 582841091 /nfs/dbraw/zinc/84/10/91/582841091.db2.gz IAJBQRCOFSVTJD-JFGNBEQYSA-N 0 0 230.267 1.825 10 30 BDEERN C=C[C@H](C)NC(=S)NC[C@@H](C)CCO ZINC000757131865 586425890 /nfs/dbraw/zinc/42/58/90/586425890.db2.gz AJMDSIHCWVSZNK-IUCAKERBSA-N 0 0 216.350 1.044 10 30 BDEERN C=C[C@@H](C)N1C(=S)N=NC1CCOC ZINC000757129052 586426211 /nfs/dbraw/zinc/42/62/11/586426211.db2.gz IINWWOGBGNBJIC-SSDOTTSWSA-N 0 0 213.306 1.503 10 30 BDEERN C=C[C@@H](C)NC(=S)NC[C@@H](C)CCO ZINC000757131863 586426476 /nfs/dbraw/zinc/42/64/76/586426476.db2.gz AJMDSIHCWVSZNK-DTWKUNHWSA-N 0 0 216.350 1.044 10 30 BDEERN O=C1Nc2cc(F)c(F)cc2[C@H]1S ZINC000757159792 586430697 /nfs/dbraw/zinc/43/06/97/586430697.db2.gz XVLKPJSTEZEBRY-SSDOTTSWSA-N 0 0 201.197 1.888 10 30 BDEERN C[C@H]1CC(C2COS(=O)(=O)OC2)C[C@H](C)C1 ZINC000757193589 586436549 /nfs/dbraw/zinc/43/65/49/586436549.db2.gz XOJTYRCUJRHOOH-RKDXNWHRSA-N 0 0 248.344 1.967 10 30 BDEERN CC[C@@H](C)n1cc(COS(C)(=O)=O)c(C)n1 ZINC000757196767 586436758 /nfs/dbraw/zinc/43/67/58/586436758.db2.gz YAOGILNIAOGSDM-MRVPVSSYSA-N 0 0 246.332 1.639 10 30 BDEERN CC[C@H](C)n1cc(COS(C)(=O)=O)c(C)n1 ZINC000757196769 586436884 /nfs/dbraw/zinc/43/68/84/586436884.db2.gz YAOGILNIAOGSDM-QMMMGPOBSA-N 0 0 246.332 1.639 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cccc(F)n1 ZINC000131256459 591579359 /nfs/dbraw/zinc/57/93/59/591579359.db2.gz ZWHAKIHBVMFQGZ-RKDXNWHRSA-N 0 0 233.246 1.643 10 30 BDEERN C=C(Br)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000131599456 591624879 /nfs/dbraw/zinc/62/48/79/591624879.db2.gz RCQDGZCMZPNDPN-YUMQZZPRSA-N 0 0 248.120 1.579 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H](C)[C@@H](C)O)n1 ZINC000336767353 635283950 /nfs/dbraw/zinc/28/39/50/635283950.db2.gz SYRDAOQOEFNKBD-DTWKUNHWSA-N 0 0 205.261 1.443 10 30 BDEERN C#CCOCCN[C@@H](C)c1csc(C)n1 ZINC000309126152 632641481 /nfs/dbraw/zinc/64/14/81/632641481.db2.gz POYRPJCLUAOPSZ-VIFPVBQESA-N 0 0 224.329 1.752 10 30 BDEERN CCCOCCOC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000310588578 632761139 /nfs/dbraw/zinc/76/11/39/632761139.db2.gz XJKUALMIRDBNSD-WDEREUQCSA-N 0 0 240.303 1.831 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(F)c(OC)c1 ZINC000950757444 636082326 /nfs/dbraw/zinc/08/23/26/636082326.db2.gz DQOTWQDPTIRPCB-NSHDSACASA-N 0 0 240.230 1.597 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1cccc(O)c1 ZINC000183498414 633981695 /nfs/dbraw/zinc/98/16/95/633981695.db2.gz XBDHOTGVHIPPDI-VUHVRTRXSA-N 0 0 216.240 1.434 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H](C)[C@H](C)O)n1 ZINC000336767355 635285128 /nfs/dbraw/zinc/28/51/28/635285128.db2.gz SYRDAOQOEFNKBD-IUCAKERBSA-N 0 0 205.261 1.443 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)N(CC)CCC#N ZINC000234075853 635547375 /nfs/dbraw/zinc/54/73/75/635547375.db2.gz JFTAMFZENRFHPG-WDEREUQCSA-N 0 0 224.304 1.564 10 30 BDEERN C=CCOc1ccc(C(=O)N[C@H](C)[C@H](C)O)cc1 ZINC000346529987 637163893 /nfs/dbraw/zinc/16/38/93/637163893.db2.gz UYYLMZWRNKKQQR-MNOVXSKESA-N 0 0 249.310 1.751 10 30 BDEERN CCc1ccc(C(=O)N[C@H](C)C#N)s1 ZINC000043639999 638746180 /nfs/dbraw/zinc/74/61/80/638746180.db2.gz LXVDCTWBQTWXCB-SSDOTTSWSA-N 0 0 208.286 1.952 10 30 BDEERN Cc1cnc(CN[C@@H]2CCCC[C@H]2C#N)cn1 ZINC000061321036 640952966 /nfs/dbraw/zinc/95/29/66/640952966.db2.gz VLOAJXZDYTUFOB-WCQYABFASA-N 0 0 230.315 1.957 10 30 BDEERN C#CCCCCNC(=O)[C@H]1CCO[C@H]1CC ZINC000229643934 640969848 /nfs/dbraw/zinc/96/98/48/640969848.db2.gz BWVBGYRPJQTGAL-RYUDHWBXSA-N 0 0 223.316 1.721 10 30 BDEERN C=C(Cl)CN1CCN(C[C@H](O)CC)CC1 ZINC000174094995 641239413 /nfs/dbraw/zinc/23/94/13/641239413.db2.gz BDSJPRRSODQKDN-LLVKDONJSA-N 0 0 232.755 1.127 10 30 BDEERN C#CCSCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000155981321 641588982 /nfs/dbraw/zinc/58/89/82/641588982.db2.gz ZCFUQFABDCFUDM-NXEZZACHSA-N 0 0 227.329 1.037 10 30 BDEERN C=CCCO[C@H](C)C(=O)O[C@H](C)[C@H]1CCOC1 ZINC000175229894 642661688 /nfs/dbraw/zinc/66/16/88/642661688.db2.gz CBPGXXVYXOEBHY-UTUOFQBUSA-N 0 0 242.315 1.936 10 30 BDEERN C#CCCCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000180234803 642780280 /nfs/dbraw/zinc/78/02/80/642780280.db2.gz IESILIJPDAIYFI-VXGBXAGGSA-N 0 0 223.316 1.816 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(Cl)c(Cl)n1C ZINC000068924806 642810709 /nfs/dbraw/zinc/81/07/09/642810709.db2.gz UDEFHSBSGSKZRS-RXMQYKEDSA-N 0 0 246.097 1.974 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc(F)nc1 ZINC000070084188 642970543 /nfs/dbraw/zinc/97/05/43/642970543.db2.gz YTVQZQLFDSCBNY-WCBMZHEXSA-N 0 0 233.246 1.643 10 30 BDEERN N#C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CC1 ZINC000251091537 643440289 /nfs/dbraw/zinc/44/02/89/643440289.db2.gz IKJBLNDIFRGCRT-LMLFDSFASA-N 0 0 204.273 1.451 10 30 BDEERN CON=Cc1ccc(C(=O)N[C@H](C)C#N)cc1 ZINC000255119068 643453710 /nfs/dbraw/zinc/45/37/10/643453710.db2.gz DOVSUHFVNWYNIB-SECBINFHSA-N 0 0 231.255 1.309 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000081595074 644333775 /nfs/dbraw/zinc/33/37/75/644333775.db2.gz RFKGOSMINNEQCY-LLVKDONJSA-N 0 0 229.283 1.759 10 30 BDEERN C=CCCC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094818515 644728116 /nfs/dbraw/zinc/72/81/16/644728116.db2.gz OAGCYAFLBCIQKM-UWVGGRQHSA-N 0 0 225.288 1.220 10 30 BDEERN C=CCCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094818514 644729629 /nfs/dbraw/zinc/72/96/29/644729629.db2.gz OAGCYAFLBCIQKM-ZJUUUORDSA-N 0 0 225.288 1.220 10 30 BDEERN COCC1CC(Nc2cc(C)ncc2C#N)C1 ZINC000713930133 712473777 /nfs/dbraw/zinc/47/37/77/712473777.db2.gz ZWCPXRUCRSHMMR-UHFFFAOYSA-N 0 0 231.299 1.521 10 30 BDEERN COCC1CC(Nc2ccnc(C#N)c2)C1 ZINC000713998205 712476813 /nfs/dbraw/zinc/47/68/13/712476813.db2.gz XXZNHQZZLHQZEH-UHFFFAOYSA-N 0 0 217.272 1.212 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@H]1C#N)[C@H]1CCCO1 ZINC000720604845 712857741 /nfs/dbraw/zinc/85/77/41/712857741.db2.gz BBQXKQPINYCYNC-NNYUYHANSA-N 0 0 236.315 1.610 10 30 BDEERN Cc1cc(C#N)ccc1NC[C@H]1CC(=O)N(C)C1 ZINC000723371257 711509372 /nfs/dbraw/zinc/50/93/72/711509372.db2.gz UAUJWDFTENSJNS-GFCCVEGCSA-N 0 0 243.310 1.757 10 30 BDEERN C[C@@H](Nc1ccc(C#N)c([N+](=O)[O-])c1)[C@H](C)O ZINC000357522241 711949529 /nfs/dbraw/zinc/94/95/29/711949529.db2.gz AHNNPIZTJDQMBI-SFYZADRCSA-N 0 0 235.243 1.648 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CCO[C@@H]1CC)C(C)(C)C ZINC000702246327 712041917 /nfs/dbraw/zinc/04/19/17/712041917.db2.gz ZIVDQYQZNNDNPP-TUAOUCFPSA-N 0 0 237.343 1.966 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)/C=C\c1cccnc1 ZINC000706369737 712144634 /nfs/dbraw/zinc/14/46/34/712144634.db2.gz ACCUAXSTPLVLRB-ASOISWSRSA-N 0 0 241.294 1.903 10 30 BDEERN C=CCCC(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707731746 712176631 /nfs/dbraw/zinc/17/66/31/712176631.db2.gz NAGFEXKQGVTLAL-LLVKDONJSA-N 0 0 209.289 1.780 10 30 BDEERN CSC1CC(Nc2nc(C)cc(C#N)n2)C1 ZINC000708317546 712186529 /nfs/dbraw/zinc/18/65/29/712186529.db2.gz IKSHHUSAJMOVAS-UHFFFAOYSA-N 0 0 234.328 1.963 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1nccn1C1CC1 ZINC000711733914 712321199 /nfs/dbraw/zinc/32/11/99/712321199.db2.gz WNJDVVDLGTWLPU-JQWIXIFHSA-N 0 0 230.315 2.000 10 30 BDEERN C#CC[C@H](COC)NC(=O)[C@H]1CCC[C@@H]1C ZINC000716871189 712579657 /nfs/dbraw/zinc/57/96/57/712579657.db2.gz ZKHSOHDHVZAZLA-TUAOUCFPSA-N 0 0 223.316 1.577 10 30 BDEERN C[C@@H](Nc1ccc(C#N)cn1)c1cn(C)nn1 ZINC000720590838 712855775 /nfs/dbraw/zinc/85/57/75/712855775.db2.gz LNQPGLSSHRJDQY-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1cc(C(=O)[O-])c(C)o1 ZINC000320136727 970620133 /nfs/dbraw/zinc/62/01/33/970620133.db2.gz APPFMWXEYOYYBT-VIFPVBQESA-N 0 0 239.271 1.313 10 30 BDEERN C=C[C@@H]([NH2+]CC1(COC)CCC1)C(=O)[O-] ZINC000380139260 971679830 /nfs/dbraw/zinc/67/98/30/971679830.db2.gz YHFZSZUXPCFYKG-SECBINFHSA-N 0 0 213.277 1.032 10 30 BDEERN C=CCOCC[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000399074949 951631787 /nfs/dbraw/zinc/63/17/87/951631787.db2.gz MKNUSVHNXDVOJW-GHMZBOCLSA-N 0 0 227.304 1.232 10 30 BDEERN CC[C@](COC)([NH2+]CCCCC#N)C(=O)[O-] ZINC000382255946 971805582 /nfs/dbraw/zinc/80/55/82/971805582.db2.gz WBRVXSOCLBPFSA-LLVKDONJSA-N 0 0 228.292 1.150 10 30 BDEERN C=CC[N@@H+](CCOC)C/C(C)=C/C(=O)[O-] ZINC000382477623 971816548 /nfs/dbraw/zinc/81/65/48/971816548.db2.gz KGRBLXWFCQTYRU-CSKARUKUSA-N 0 0 213.277 1.152 10 30 BDEERN C#CC[N@@H+](Cc1cc(C(=O)[O-])co1)CC1CC1 ZINC000382474447 971815275 /nfs/dbraw/zinc/81/52/75/971815275.db2.gz GOPVAYZOTXPFJL-UHFFFAOYSA-N 0 0 233.267 1.823 10 30 BDEERN C=CC[N@@H+](CCOC)[C@H](CCCC)C(=O)[O-] ZINC000382486551 971817561 /nfs/dbraw/zinc/81/75/61/971817561.db2.gz VNWFRQYQIYBSJM-LLVKDONJSA-N 0 0 229.320 1.764 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](SC)C1 ZINC000383002821 971844530 /nfs/dbraw/zinc/84/45/30/971844530.db2.gz FBBCIJHOOZGQCS-JGVFFNPUSA-N 0 0 201.291 1.063 10 30 BDEERN C#CCCC[NH2+]Cc1cc(C(=O)[O-])c(C)n1C ZINC000383843016 971899059 /nfs/dbraw/zinc/89/90/59/971899059.db2.gz KQVNDMBIKQKRIV-UHFFFAOYSA-N 0 0 234.299 1.535 10 30 BDEERN C[C@H]1CC[N@H+](CC2(C#N)CC2)C[C@@H]1C(=O)[O-] ZINC000693450158 954753077 /nfs/dbraw/zinc/75/30/77/954753077.db2.gz KSRVJSVZFDTIHT-UWVGGRQHSA-N 0 0 222.288 1.333 10 30 BDEERN C[C@]1(C#N)CC[N@H+](CCCCC(=O)[O-])C1 ZINC000694550435 954777504 /nfs/dbraw/zinc/77/75/04/954777504.db2.gz RJVMTOIVXYNJKD-LLVKDONJSA-N 0 0 210.277 1.477 10 30 BDEERN CC[C@@]1(C(=O)[O-])CCC[N@H+](CC#CCOC)C1 ZINC000694779346 954791403 /nfs/dbraw/zinc/79/14/03/954791403.db2.gz RBIJNGCBCOWJBB-CYBMUJFWSA-N 0 0 239.315 1.213 10 30 BDEERN C[C@@H]1CC[N@H+](CC2(CC#N)CC2)C[C@H]1C(=O)[O-] ZINC000693462833 968935291 /nfs/dbraw/zinc/93/52/91/968935291.db2.gz HRDIKVDDDZIZSA-GHMZBOCLSA-N 0 0 236.315 1.723 10 30 BDEERN C#C[C@@H](C)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689163178 976235848 /nfs/dbraw/zinc/23/58/48/976235848.db2.gz BRGKSFVGJFDCHY-SSDOTTSWSA-N 0 0 209.270 1.558 10 30 BDEERN N#CC1(C[N@H+]2CCCC[C@H]2CC(=O)[O-])CC1 ZINC000691551677 976368238 /nfs/dbraw/zinc/36/82/38/976368238.db2.gz BIPJMYKLNHFCCH-JTQLQIEISA-N 0 0 222.288 1.619 10 30 BDEERN CCCC[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(C#N)C1 ZINC000694562005 976699502 /nfs/dbraw/zinc/69/95/02/976699502.db2.gz YWZINJCCUBMBAF-CMPLNLGQSA-N 0 0 224.304 1.865 10 30 BDEERN C[C@H](CCC#N)[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC000695715598 976803156 /nfs/dbraw/zinc/80/31/56/976803156.db2.gz FTMIPHIMNDQVIY-MNOVXSKESA-N 0 0 236.315 1.865 10 30 BDEERN C=C[C@H]([NH2+]C[C@H](C)Oc1ccccc1)C(=O)[O-] ZINC000700296307 976942270 /nfs/dbraw/zinc/94/22/70/976942270.db2.gz CMZOMNVBSANZPN-JQWIXIFHSA-N 0 0 235.283 1.683 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H](CCC)OCC)C(=O)[O-] ZINC000705317726 977273947 /nfs/dbraw/zinc/27/39/47/977273947.db2.gz DLARZZYNWUHARH-NXEZZACHSA-N 0 0 215.293 1.420 10 30 BDEERN C#C[C@H]1CCC[N@@H+](CCCCC(=O)[O-])C1 ZINC000709563741 977460482 /nfs/dbraw/zinc/46/04/82/977460482.db2.gz SVCGMKBNKYQCNL-NSHDSACASA-N 0 0 209.289 1.587 10 30 BDEERN N#CC1(C[N@@H+]2CC[C@@]3(C(=O)[O-])CCC[C@@H]23)CC1 ZINC000711627105 977558718 /nfs/dbraw/zinc/55/87/18/977558718.db2.gz URNOPUIPBBVKSS-MFKMUULPSA-N 0 0 234.299 1.619 10 30 BDEERN C=C[C@H]([NH2+]CC[C@@H]1CC[C@H]2C[C@H]21)C(=O)[O-] ZINC000716881493 977862286 /nfs/dbraw/zinc/86/22/86/977862286.db2.gz PUTZORWIMZFJPZ-NAKRPEOUSA-N 0 0 209.289 1.651 10 30 BDEERN C=CCC1(O)C[NH+](CCC(C)(C)C(=O)[O-])C1 ZINC000720862687 978070294 /nfs/dbraw/zinc/07/02/94/978070294.db2.gz OZGLYEXIVJLNMG-UHFFFAOYSA-N 0 0 227.304 1.110 10 30 BDEERN C#CCCN(CC)CC(F)(F)CNC ZINC000685955215 538900921 /nfs/dbraw/zinc/90/09/21/538900921.db2.gz ASQSSUOAXCSQKW-UHFFFAOYSA-N 0 0 204.264 1.186 10 30 BDEERN C#C[C@@H](C)OCC(F)(F)C(=O)OCC ZINC000685956995 538901375 /nfs/dbraw/zinc/90/13/75/538901375.db2.gz PCBGJXNUSLXMOA-SSDOTTSWSA-N 0 0 206.188 1.223 10 30 BDEERN C=CCN(CC1CC1)CC(F)(F)CN ZINC000685957241 538904552 /nfs/dbraw/zinc/90/45/52/538904552.db2.gz NZTJPORCQWZQHZ-UHFFFAOYSA-N 0 0 204.264 1.478 10 30 BDEERN C=C1CCN(CC(F)(F)CNCC)C1 ZINC000685957752 538904653 /nfs/dbraw/zinc/90/46/53/538904653.db2.gz DFGOVMTYTGCFAE-UHFFFAOYSA-N 0 0 204.264 1.493 10 30 BDEERN CCCC(=O)C(=N)CN(C)Cc1ccccc1 ZINC000685958961 538906414 /nfs/dbraw/zinc/90/64/14/538906414.db2.gz GQXXWSOCUAHOGT-MXPWBENCSA-N 0 0 232.327 1.591 10 30 BDEERN C#CCC(=O)[C@H]1C[C@H]1CNC(=O)OC(C)(C)C ZINC000685962130 538909382 /nfs/dbraw/zinc/90/93/82/538909382.db2.gz VPDOOPLIBKOKPZ-UWVGGRQHSA-N 0 0 237.299 1.740 10 30 BDEERN Cc1nc(C#CC(=O)OC(C)(C)C)c[nH]1 ZINC000685954353 538897208 /nfs/dbraw/zinc/89/72/08/538897208.db2.gz VQEVRDMFFPWILN-UHFFFAOYSA-N 0 0 206.245 1.411 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)ccn1 ZINC000235841767 136211167 /nfs/dbraw/zinc/21/11/67/136211167.db2.gz KRZWKMXIMLLWHM-VXGBXAGGSA-N 0 0 229.283 1.812 10 30 BDEERN CCC(CC)(NC(=O)C(C)C)/C(N)=N/O ZINC000041043245 168330131 /nfs/dbraw/zinc/33/01/31/168330131.db2.gz IKURITICRZICDK-UHFFFAOYSA-N 0 0 215.297 1.064 10 30 BDEERN C[Si](C)(C)CN1CCSC[C@H]1C#N ZINC000306308580 398159113 /nfs/dbraw/zinc/15/91/13/398159113.db2.gz KUJRNQKXPHYZKC-SECBINFHSA-N 0 0 214.410 1.805 10 30 BDEERN COc1ccc(Cc2nc(CC#N)no2)cc1 ZINC000071533906 187325397 /nfs/dbraw/zinc/32/53/97/187325397.db2.gz IVOXBFYUUHKMRX-UHFFFAOYSA-N 0 0 229.239 1.735 10 30 BDEERN Cc1nn(C)cc1[C@@H]1CC[C@@](C)(C=O)O1 ZINC000306737071 398185625 /nfs/dbraw/zinc/18/56/25/398185625.db2.gz YMNDLXVBEPXXQD-QWRGUYRKSA-N 0 0 208.261 1.538 10 30 BDEERN CON(C)OC(=O)c1c(C)cc(C)c(N)c1C ZINC000536959816 398199440 /nfs/dbraw/zinc/19/94/40/398199440.db2.gz VMNLUBFJZOZFMQ-UHFFFAOYSA-N 0 0 238.287 1.759 10 30 BDEERN CC[C@@H]1CCCC[C@H]1NS(=O)(=O)CCC#N ZINC000408457013 398191145 /nfs/dbraw/zinc/19/11/45/398191145.db2.gz MYILXIMEQAUZHP-GHMZBOCLSA-N 0 0 244.360 1.788 10 30 BDEERN CN(O)C(=O)c1ccc(Cl)cc1N ZINC000307672737 398191647 /nfs/dbraw/zinc/19/16/47/398191647.db2.gz YYLGUSHXKUTSCJ-UHFFFAOYSA-N 0 0 200.625 1.383 10 30 BDEERN C#C[C@H](NN)[C@@H]1CS[C@@H](C)[C@@H](C)S1 ZINC000235425786 343981763 /nfs/dbraw/zinc/98/17/63/343981763.db2.gz HBVVLHZGMOJSTN-KZVJFYERSA-N 0 0 216.375 1.077 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)Cc1ccccc1F ZINC000162707498 538924547 /nfs/dbraw/zinc/92/45/47/538924547.db2.gz DKIGIXKBGXJXSA-ZYHUDNBSSA-N 0 0 224.231 1.699 10 30 BDEERN Cc1cc(NCC(C)(C)O)c(C#N)c(C)n1 ZINC000087969419 178157208 /nfs/dbraw/zinc/15/72/08/178157208.db2.gz XRKZSVZGTLPBJR-UHFFFAOYSA-N 0 0 219.288 1.753 10 30 BDEERN Cc1cc(OC/C(N)=N/O)ccc1Cl ZINC000019815208 178208607 /nfs/dbraw/zinc/20/86/07/178208607.db2.gz HLUOVNYNHJCURC-UHFFFAOYSA-N 0 0 214.652 1.774 10 30 BDEERN Cc1cc(SCC[C@H](N)C#N)n(C)n1 ZINC000062458370 178218404 /nfs/dbraw/zinc/21/84/04/178218404.db2.gz WXAWWEGNAZKKRX-QMMMGPOBSA-N 0 0 210.306 1.062 10 30 BDEERN Cc1cc([C@@H](C#N)NCCO)ccc1F ZINC000053708294 178221297 /nfs/dbraw/zinc/22/12/97/178221297.db2.gz PKGZZGWBHRJZCM-LLVKDONJSA-N 0 0 208.236 1.281 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(N2CC[C@H](C)C2)c1 ZINC000051579140 178352284 /nfs/dbraw/zinc/35/22/84/178352284.db2.gz GWOUKAYCUAOUPL-JTQLQIEISA-N 0 0 233.315 1.936 10 30 BDEERN C[C@H](S)C(=O)N1CCC[C@@H](C)[C@@H]1C ZINC000235548648 343997151 /nfs/dbraw/zinc/99/71/51/343997151.db2.gz PSOMDOOKSCMOQB-VGMNWLOBSA-N 0 0 201.335 1.952 10 30 BDEERN C#Cc1ccccc1NC(=O)CC(=O)OCC ZINC000139732645 538950424 /nfs/dbraw/zinc/95/04/24/538950424.db2.gz WPIRBEJFQKYXCW-UHFFFAOYSA-N 0 0 231.251 1.560 10 30 BDEERN C[C@H](S)C(=O)N(C)C1CC(C)(C)C1 ZINC000306644503 361834760 /nfs/dbraw/zinc/83/47/60/361834760.db2.gz ZUYGXPRVWUNQFX-ZETCQYMHSA-N 0 0 201.335 1.952 10 30 BDEERN CN(CC(=O)C1=CCCO1)C(=O)OC(C)(C)C ZINC000405517212 538959848 /nfs/dbraw/zinc/95/98/48/538959848.db2.gz UULMTENBIXSMJG-UHFFFAOYSA-N 0 0 241.287 1.727 10 30 BDEERN CN(CC(=O)C1=COCC1)C(=O)OC(C)(C)C ZINC000405491481 538959974 /nfs/dbraw/zinc/95/99/74/538959974.db2.gz KVBSGTZKNOUNQF-UHFFFAOYSA-N 0 0 241.287 1.727 10 30 BDEERN C#CC(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405479715 538960040 /nfs/dbraw/zinc/96/00/40/538960040.db2.gz BFFXGMLQEFOSGE-UHFFFAOYSA-N 0 0 209.245 1.056 10 30 BDEERN C#CC(=O)[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405609498 538960476 /nfs/dbraw/zinc/96/04/76/538960476.db2.gz KHEOJTBEIIBROF-VIFPVBQESA-N 0 0 237.299 1.692 10 30 BDEERN C#CC(=O)CC1CN(C(=O)OC(C)(C)C)C1 ZINC000406117039 538963292 /nfs/dbraw/zinc/96/32/92/538963292.db2.gz PCCMAXNMTBVEKQ-UHFFFAOYSA-N 0 0 223.272 1.446 10 30 BDEERN OC[C@H](CC[C@@H]1CO1)COCc1ccccc1 ZINC000144159022 342702021 /nfs/dbraw/zinc/70/20/21/342702021.db2.gz ANKDIXCMXHVIHQ-UONOGXRCSA-N 0 0 236.311 1.991 10 30 BDEERN OC[C@@H](CC[C@@H]1CO1)COCc1ccccc1 ZINC000144158838 342702138 /nfs/dbraw/zinc/70/21/38/342702138.db2.gz ANKDIXCMXHVIHQ-ZIAGYGMSSA-N 0 0 236.311 1.991 10 30 BDEERN N#Cc1ccncc1N[C@@H]1CCC[C@H](O)C1 ZINC000309606776 342745517 /nfs/dbraw/zinc/74/55/17/342745517.db2.gz YDPWJGKURHSTPV-MNOVXSKESA-N 0 0 217.272 1.669 10 30 BDEERN C=CC[C@H](CO)NC(=O)N[C@H](C)C(C)C ZINC000182847755 538964700 /nfs/dbraw/zinc/96/47/00/538964700.db2.gz GCMVHPKKUFQPBM-NXEZZACHSA-N 0 0 214.309 1.267 10 30 BDEERN N#Cc1cnccc1N[C@H]1CCC[C@@H](O)C1 ZINC000309601488 342732114 /nfs/dbraw/zinc/73/21/14/342732114.db2.gz WRYZSXWNPVOEKH-WDEREUQCSA-N 0 0 217.272 1.669 10 30 BDEERN CC(C)N1C(=O)CN(C(C)(C)C#N)CC1(C)C ZINC000336418662 342805582 /nfs/dbraw/zinc/80/55/82/342805582.db2.gz WDHHNLYQLUJIEI-UHFFFAOYSA-N 0 0 237.347 1.620 10 30 BDEERN C=C(Cl)CN1CCN([C@H](C)C#N)CC1 ZINC000070995297 361925521 /nfs/dbraw/zinc/92/55/21/361925521.db2.gz QKYKKRLMKSGVGP-SNVBAGLBSA-N 0 0 213.712 1.269 10 30 BDEERN C[C@@H]1OCC[C@]1(C#N)NCc1ccccc1 ZINC000134417220 342840748 /nfs/dbraw/zinc/84/07/48/342840748.db2.gz LEVAOXACCWUFIF-WCQYABFASA-N 0 0 216.284 1.847 10 30 BDEERN N#CC[C@H]1CS(=O)(=O)c2ccccc21 ZINC000042406786 361996931 /nfs/dbraw/zinc/99/69/31/361996931.db2.gz HBODNGUPAVOECE-QMMMGPOBSA-N 0 0 207.254 1.471 10 30 BDEERN COC(=O)[C@@H]1C[C@@H]1C#Cc1ccccc1 ZINC000308960947 342878877 /nfs/dbraw/zinc/87/88/77/342878877.db2.gz JYRLOVGJBVVHGR-NWDGAFQWSA-N 0 0 200.237 1.847 10 30 BDEERN CCc1cc(C#N)cc(OC)c1C(=O)OC ZINC000309194942 342907652 /nfs/dbraw/zinc/90/76/52/342907652.db2.gz SBWYPWMTEYVXTP-UHFFFAOYSA-N 0 0 219.240 1.916 10 30 BDEERN O=C(CS)NCC=C(Cl)Cl ZINC000407245321 342907992 /nfs/dbraw/zinc/90/79/92/342907992.db2.gz BPGGVHDYQFIARZ-UHFFFAOYSA-N 0 0 200.090 1.351 10 30 BDEERN C[C@H](C#N)NC(=O)C1(C(F)(F)F)CC1 ZINC000608787488 342949067 /nfs/dbraw/zinc/94/90/67/342949067.db2.gz NBITZDRJHZKQQC-RXMQYKEDSA-N 0 0 206.167 1.357 10 30 BDEERN C#CCNC(=O)[C@H](C)Nc1ccccc1F ZINC000020366528 187205776 /nfs/dbraw/zinc/20/57/76/187205776.db2.gz ZQCHIMRZCSUECH-VIFPVBQESA-N 0 0 220.247 1.376 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000019835960 187205988 /nfs/dbraw/zinc/20/59/88/187205988.db2.gz JMMJHVXGAMAIAT-SNVBAGLBSA-N 0 0 237.211 1.357 10 30 BDEERN C#CCNC(=O)[C@H](C)Nc1cccc(F)c1C#N ZINC000036158091 187208107 /nfs/dbraw/zinc/20/81/07/187208107.db2.gz WFOKMAXLOYZUEU-VIFPVBQESA-N 0 0 245.257 1.247 10 30 BDEERN C=CCC[C@H](O)c1c([N+](=O)[O-])cnn1C ZINC000216879779 342990570 /nfs/dbraw/zinc/99/05/70/342990570.db2.gz IBSVSHZJDPSKII-QMMMGPOBSA-N 0 0 211.221 1.328 10 30 BDEERN Cc1nsc(N[C@@H]2C[C@H]2CO)c1C#N ZINC000306375159 259337579 /nfs/dbraw/zinc/33/75/79/259337579.db2.gz LKKZLFVFQBVWKN-POYBYMJQSA-N 0 0 209.274 1.116 10 30 BDEERN O=C(ON1CCOCC1)c1ccccc1 ZINC000021995464 343032921 /nfs/dbraw/zinc/03/29/21/343032921.db2.gz ZTURCWOWVLVNPE-UHFFFAOYSA-N 0 0 207.229 1.091 10 30 BDEERN O=c1ccn(C[C@@H]2CO2)c2ccccc12 ZINC000043373552 343059665 /nfs/dbraw/zinc/05/96/65/343059665.db2.gz XQWXGOWEIBUIBN-SECBINFHSA-N 0 0 201.225 1.400 10 30 BDEERN CSc1ccc(N(C)CCC#N)nn1 ZINC000301706754 136265103 /nfs/dbraw/zinc/26/51/03/136265103.db2.gz BTVLLHPOBLRAJV-UHFFFAOYSA-N 0 0 208.290 1.548 10 30 BDEERN C=CCOC[C@H]1CSC(=S)CO1 ZINC000205285194 343122316 /nfs/dbraw/zinc/12/23/16/343122316.db2.gz OOJVPOSJZDOCHS-ZETCQYMHSA-N 0 0 204.316 1.648 10 30 BDEERN CC1(OC(=O)ON2C(=O)CCC2=O)CCC1 ZINC000118823751 343112699 /nfs/dbraw/zinc/11/26/99/343112699.db2.gz MKCCBMYXGDBLOE-UHFFFAOYSA-N 0 0 227.216 1.146 10 30 BDEERN C=C(C)CN1CCN(c2cccs2)C(=O)C1 ZINC000186065291 136270387 /nfs/dbraw/zinc/27/03/87/136270387.db2.gz VJIAORDNPFGDJD-UHFFFAOYSA-N 0 0 236.340 1.973 10 30 BDEERN N#Cc1cnn(CCCc2ccccc2)c1N ZINC000022012485 343140328 /nfs/dbraw/zinc/14/03/28/343140328.db2.gz LLUBBDJPBNHNGK-UHFFFAOYSA-N 0 0 226.283 1.970 10 30 BDEERN CC[C@@H](C#N)[S@@](=O)c1ccc(N)cc1 ZINC000043554176 343141039 /nfs/dbraw/zinc/14/10/39/343141039.db2.gz HBUGXUVDEVUMTP-XPTSAGLGSA-N 0 0 208.286 1.679 10 30 BDEERN CC[C@@H](C#N)S(=O)(=O)c1cccs1 ZINC000043557720 343143926 /nfs/dbraw/zinc/14/39/26/343143926.db2.gz VYYLJYFCZODCDW-ZETCQYMHSA-N 0 0 215.299 1.824 10 30 BDEERN C=CCc1ccccc1OCC(=O)NCCOC ZINC000002609989 187245980 /nfs/dbraw/zinc/24/59/80/187245980.db2.gz MOHYKHRINWPBMB-UHFFFAOYSA-N 0 0 249.310 1.557 10 30 BDEERN C(O[C@H]1CCCC[C@@H]1OC[C@@H]1CO1)[C@@H]1CO1 ZINC000034224457 343266866 /nfs/dbraw/zinc/26/68/66/343266866.db2.gz NOYXQFBTCCSKQG-BJDJZHNGSA-N 0 0 228.288 1.128 10 30 BDEERN N#CCCN(c1ccccc1)[C@@H]1CCOC1=O ZINC000019832982 187252930 /nfs/dbraw/zinc/25/29/30/187252930.db2.gz IXGPJTURCNCZNP-GFCCVEGCSA-N 0 0 230.267 1.722 10 30 BDEERN COc1ccc([N+](=O)[O-])c(OC[C@H]2CO2)c1 ZINC000139275001 343280049 /nfs/dbraw/zinc/28/00/49/343280049.db2.gz AJHYUYMTAFGNRR-MRVPVSSYSA-N 0 0 225.200 1.381 10 30 BDEERN C=C(Br)CNCc1nc(C)no1 ZINC000038034633 187254570 /nfs/dbraw/zinc/25/45/70/187254570.db2.gz AWXGFJGZAKIVKD-UHFFFAOYSA-N 0 0 232.081 1.376 10 30 BDEERN C#C[C@@H](O)c1ccc(C)c(C(=O)OC)c1 ZINC000217672568 343344534 /nfs/dbraw/zinc/34/45/34/343344534.db2.gz JTKBLRJCMQXGHZ-LLVKDONJSA-N 0 0 204.225 1.448 10 30 BDEERN N#Cc1cnc2ccccc2c1-n1cncn1 ZINC000036913372 187259306 /nfs/dbraw/zinc/25/93/06/187259306.db2.gz NCODQAOKLNTASP-UHFFFAOYSA-N 0 0 221.223 1.687 10 30 BDEERN O=C1C=C(c2ccccc2Cl)OC1=O ZINC000038974469 343380802 /nfs/dbraw/zinc/38/08/02/343380802.db2.gz LLPBEAPWJORWPN-UHFFFAOYSA-N 0 0 208.600 1.807 10 30 BDEERN COC(=O)[C@H](C)N[C@@H]1CCCC[C@H]1C#N ZINC000251017623 343441350 /nfs/dbraw/zinc/44/13/50/343441350.db2.gz BULWYPDPSYSJJA-LPEHRKFASA-N 0 0 210.277 1.220 10 30 BDEERN C[C@]1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CCOC1 ZINC000349203243 136331540 /nfs/dbraw/zinc/33/15/40/136331540.db2.gz RWUDPBCOIIKQHH-FOGDFJRCSA-N 0 0 222.288 1.221 10 30 BDEERN CS/C(=N/C#N)Oc1cccc(N)c1 ZINC000073736728 187261385 /nfs/dbraw/zinc/26/13/85/187261385.db2.gz CTAJACQHZMSQGY-FMIVXFBMSA-N 0 0 207.258 1.848 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)NCc1cnnn1C ZINC000329431458 136365565 /nfs/dbraw/zinc/36/55/65/136365565.db2.gz HQYYCPAFJOSVNR-WPRPVWTQSA-N 0 0 238.291 1.087 10 30 BDEERN C[C@H](C[C@H]1CCCO1)NC(=O)Cc1cncnc1 ZINC000329574122 136366172 /nfs/dbraw/zinc/36/61/72/136366172.db2.gz NOGPYLNJESTSTJ-ZYHUDNBSSA-N 0 0 249.314 1.933 10 30 BDEERN C[C@@H]1CCN(c2cnc(C#N)cn2)[C@H]1C ZINC000274574598 136375373 /nfs/dbraw/zinc/37/53/73/136375373.db2.gz AFBWZCRCPNDDNM-BDAKNGLRSA-N 0 0 202.261 1.583 10 30 BDEERN C=C[C@@H](C(=O)OC)N1CCC[C@H]1c1cnn(C)c1 ZINC000310773021 343573307 /nfs/dbraw/zinc/57/33/07/343573307.db2.gz AATKJFUDCASUGY-RYUDHWBXSA-N 0 0 249.314 1.285 10 30 BDEERN C[C@H](C#N)CN(C)CC(=O)Nc1ccccc1N ZINC000042454712 187265373 /nfs/dbraw/zinc/26/53/73/187265373.db2.gz RWGREUYMAKAQPY-SNVBAGLBSA-N 0 0 246.314 1.299 10 30 BDEERN CC(C)N(CCC#N)c1ncc(N)cn1 ZINC000042528892 187266082 /nfs/dbraw/zinc/26/60/82/187266082.db2.gz NPQPSNSVXUGOQX-UHFFFAOYSA-N 0 0 205.265 1.187 10 30 BDEERN COCCN(CCOC)[C@@H]1CCC[C@H]1C#N ZINC000042442638 187266106 /nfs/dbraw/zinc/26/61/06/187266106.db2.gz QEZQWAZGQHSPTH-NWDGAFQWSA-N 0 0 226.320 1.273 10 30 BDEERN C#CCN[C@@](C)(C#N)c1ccc(N(C)C)cc1 ZINC000051962517 166190622 /nfs/dbraw/zinc/19/06/22/166190622.db2.gz RVTWXMNXJPKYBI-AWEZNQCLSA-N 0 0 227.311 1.714 10 30 BDEERN N/C(=N\O)Nc1ccc(F)c(Cl)c1 ZINC000052833388 343640049 /nfs/dbraw/zinc/64/00/49/343640049.db2.gz DLMKNCJPBCXHOS-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN C=C(Cl)CN1CC[C@@H](C)[C@H]1C(=O)[O-] ZINC000299915823 343629992 /nfs/dbraw/zinc/62/99/92/343629992.db2.gz VJWWHAUJEXMPSM-SVRRBLITSA-N 0 0 203.669 1.534 10 30 BDEERN CC(C)(C)OC(=O)NCc1cc(C#N)ccn1 ZINC000261339827 349827918 /nfs/dbraw/zinc/82/79/18/349827918.db2.gz GRFILWUXYFPYDA-UHFFFAOYSA-N 0 0 233.271 1.978 10 30 BDEERN Cc1cnc(SC[C@](C)(N)C#N)nc1 ZINC000045220917 187269144 /nfs/dbraw/zinc/26/91/44/187269144.db2.gz MUMGYVWOVAVJST-SECBINFHSA-N 0 0 208.290 1.118 10 30 BDEERN CO[C@H]1CCC[C@@H]1NC(=O)C#CBr ZINC000306218742 343758607 /nfs/dbraw/zinc/75/86/07/343758607.db2.gz LYHFDQGLDXPZBM-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN CC(=O)Nc1oc(C)c(C(C)=O)c1C#N ZINC000090562736 187274692 /nfs/dbraw/zinc/27/46/92/187274692.db2.gz CYGQYXKPTKSJIP-UHFFFAOYSA-N 0 0 206.201 1.621 10 30 BDEERN CC(F)(F)[C@H]1CCCN(C(=O)CC#N)C1 ZINC000409432503 343824466 /nfs/dbraw/zinc/82/44/66/343824466.db2.gz VWIDUPWXYCPJEO-QMMMGPOBSA-N 0 0 216.231 1.794 10 30 BDEERN N#CCn1cc(CCO)c(-c2ccccn2)n1 ZINC000409437081 343842395 /nfs/dbraw/zinc/84/23/95/343842395.db2.gz DIGFAUFOTRAASW-UHFFFAOYSA-N 0 0 228.255 1.003 10 30 BDEERN N#CCn1ccn2nc(-c3ccncc3)cc12 ZINC000409437216 343842909 /nfs/dbraw/zinc/84/29/09/343842909.db2.gz DTLIBHUYCXZNLZ-UHFFFAOYSA-N 0 0 223.239 1.721 10 30 BDEERN N#CCn1ccn2nc(C(F)(F)F)cc12 ZINC000409438323 343850277 /nfs/dbraw/zinc/85/02/77/343850277.db2.gz LRTQNSPMWXQJMF-UHFFFAOYSA-N 0 0 214.150 1.678 10 30 BDEERN Cc1cc(-c2ccccn2)nn1CC=O ZINC000409440275 343851253 /nfs/dbraw/zinc/85/12/53/343851253.db2.gz LXUBWLZAKHAWCB-UHFFFAOYSA-N 0 0 201.229 1.452 10 30 BDEERN N#CCN1CCn2nc(C3CCC3)cc2C1 ZINC000409440750 343852264 /nfs/dbraw/zinc/85/22/64/343852264.db2.gz YYRJIQQDDPKTGR-UHFFFAOYSA-N 0 0 216.288 1.490 10 30 BDEERN Cc1cc(N2CCC[C@@H](C=O)C2)ncn1 ZINC000054268869 343883548 /nfs/dbraw/zinc/88/35/48/343883548.db2.gz RLBFVCNLKXLQEF-SNVBAGLBSA-N 0 0 205.261 1.200 10 30 BDEERN Cc1cnccc1NC(=O)C#CBr ZINC000306841183 343891325 /nfs/dbraw/zinc/89/13/25/343891325.db2.gz BSXUQJMVYQVVTQ-UHFFFAOYSA-N 0 0 239.072 1.684 10 30 BDEERN CC[C@@]1(C)C[C@H]1NC(=O)C#CBr ZINC000307504887 343943533 /nfs/dbraw/zinc/94/35/33/343943533.db2.gz PTHPVHNCCIEARN-APPZFPTMSA-N 0 0 230.105 1.647 10 30 BDEERN CCC[C@@H]1C[C@H]1NC(=O)C#CBr ZINC000307539856 343943791 /nfs/dbraw/zinc/94/37/91/343943791.db2.gz QPCYRHXIWBVIAU-HTQZYQBOSA-N 0 0 230.105 1.647 10 30 BDEERN CCc1c[nH]nc1NC(=O)C#CBr ZINC000307115603 343913568 /nfs/dbraw/zinc/91/35/68/343913568.db2.gz DKBJUHJOCODAGF-UHFFFAOYSA-N 0 0 242.076 1.266 10 30 BDEERN C/C(=[NH+]\OCC(=O)[O-])c1ccc(N)cc1 ZINC000077252413 187280035 /nfs/dbraw/zinc/28/00/35/187280035.db2.gz HTQQAUQYVSKAKH-KPKJPENVSA-N 0 0 208.217 1.094 10 30 BDEERN O=C(C#CBr)N[C@H]1CC12CCCC2 ZINC000307423409 343934038 /nfs/dbraw/zinc/93/40/38/343934038.db2.gz PIZUDQXMOWKQDY-QMMMGPOBSA-N 0 0 242.116 1.791 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@H](C)CC[C@@H]1C ZINC000235297219 343950480 /nfs/dbraw/zinc/95/04/80/343950480.db2.gz IZYQYVJUGNBHOA-HRDYMLBCSA-N 0 0 201.335 1.952 10 30 BDEERN F[C@@H](C(F)(F)F)C(F)(F)OC[C@@H]1CO1 ZINC000080440382 187281467 /nfs/dbraw/zinc/28/14/67/187281467.db2.gz JMOAWAFFKGTPJU-IMJSIDKUSA-N 0 0 224.100 1.895 10 30 BDEERN C=C(C[N@H+]1CCSC[C@@H]1C)C(=O)[O-] ZINC000069908038 344077944 /nfs/dbraw/zinc/07/79/44/344077944.db2.gz CQJASPNLQNTOBH-QMMMGPOBSA-N 0 0 201.291 1.065 10 30 BDEERN Cc1c(COS(C)(=O)=O)cccc1[N+](=O)[O-] ZINC000095756097 187287787 /nfs/dbraw/zinc/28/77/87/187287787.db2.gz QPOOUPBAZSYLQM-UHFFFAOYSA-N 0 0 245.256 1.379 10 30 BDEERN N#Cc1cnc([N+](=O)[O-])c(OC2CC2)c1 ZINC000095734822 187288236 /nfs/dbraw/zinc/28/82/36/187288236.db2.gz UQUVZBZOAJVTCR-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1[C@@H](C)C1(F)F ZINC000408232386 344268344 /nfs/dbraw/zinc/26/83/44/344268344.db2.gz SWLQODYUFIVBQM-FSDSQADBSA-N 0 0 202.204 1.306 10 30 BDEERN NN=C(N)c1cc(Cl)sc1Cl ZINC000236198427 344314901 /nfs/dbraw/zinc/31/49/01/344314901.db2.gz IAQOAKHNJMILSM-UHFFFAOYSA-N 0 0 210.089 1.634 10 30 BDEERN N#Cc1sc(N2CCOCC2)cc1N ZINC000236347372 344355926 /nfs/dbraw/zinc/35/59/26/344355926.db2.gz WMBCDEIWHHSVQU-UHFFFAOYSA-N 0 0 209.274 1.039 10 30 BDEERN CNc1ccc(C#C[Si](C)(C)C)nn1 ZINC000220493969 344528987 /nfs/dbraw/zinc/52/89/87/344528987.db2.gz JYEFKQPDQOEJLP-UHFFFAOYSA-N 0 0 205.337 1.747 10 30 BDEERN C[C@@]1(O)CCC[N@H+](C/C=C/CS)CC1 ZINC000230384542 344569730 /nfs/dbraw/zinc/56/97/30/344569730.db2.gz DYPSJBRRGFBFHM-KXMPLOMGSA-N 0 0 215.362 1.709 10 30 BDEERN N#Cc1c(OC(F)(F)F)cccc1C(N)=O ZINC000396082659 344597558 /nfs/dbraw/zinc/59/75/58/344597558.db2.gz CRRRCTAWYSLJES-UHFFFAOYSA-N 0 0 230.145 1.556 10 30 BDEERN CSC(=NC1CCSCC1)NC#N ZINC000220761189 344578343 /nfs/dbraw/zinc/57/83/43/344578343.db2.gz CGLQCHKEDOOHSI-UHFFFAOYSA-N 0 0 215.347 1.672 10 30 BDEERN C=C/C=C1/C(=O)C(=O)c2ccccc2C1=O ZINC000029570939 344673435 /nfs/dbraw/zinc/67/34/35/344673435.db2.gz KZJGGWKUDUZUDA-BJMVGYQFSA-N 0 0 212.204 1.747 10 30 BDEERN C#CC[C@H](C)NC(=O)c1ccnc(Cl)c1 ZINC000127754932 344643006 /nfs/dbraw/zinc/64/30/06/344643006.db2.gz DYNZVPVUHYVTQV-QMMMGPOBSA-N 0 0 222.675 1.877 10 30 BDEERN Cc1ccc(S(=O)(=O)OC[C@H](O)CF)cc1 ZINC000116357684 344729261 /nfs/dbraw/zinc/72/92/61/344729261.db2.gz XZIFMNAUDJYCEX-SECBINFHSA-N 0 0 248.275 1.031 10 30 BDEERN COS(=O)(=O)c1ccc(C)c(Cl)c1 ZINC000221362538 344737595 /nfs/dbraw/zinc/73/75/95/344737595.db2.gz PSIZOXIQSAXQFX-UHFFFAOYSA-N 0 0 220.677 1.984 10 30 BDEERN Cc1ccc(N(CC#N)CC#N)c(N)c1 ZINC000037401171 178702333 /nfs/dbraw/zinc/70/23/33/178702333.db2.gz AOJBEUDVLFMEEW-UHFFFAOYSA-N 0 0 200.245 1.431 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1cc[nH]c1 ZINC000259701850 344684854 /nfs/dbraw/zinc/68/48/54/344684854.db2.gz COPXGDGSOQQVFH-GXSJLCMTSA-N 0 0 217.272 1.827 10 30 BDEERN COCCCCCCCCOS(C)(=O)=O ZINC000115256257 344706113 /nfs/dbraw/zinc/70/61/13/344706113.db2.gz PSTBWGGAEUAQGQ-UHFFFAOYSA-N 0 0 238.349 1.950 10 30 BDEERN N#Cc1ccc(-c2cncs2)nc1N ZINC000135576273 344757952 /nfs/dbraw/zinc/75/79/52/344757952.db2.gz HQIKOMUCKQQSMT-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN CC(C)(C#N)C(=O)N1CCOCC1(C)C ZINC000044752663 187293135 /nfs/dbraw/zinc/29/31/35/187293135.db2.gz IHACESWFOBXFEK-UHFFFAOYSA-N 0 0 210.277 1.174 10 30 BDEERN CCOC(=O)CC1([C@H]2CO2)CCOCC1 ZINC000675052675 537859065 /nfs/dbraw/zinc/85/90/65/537859065.db2.gz HRXFMLUYXNVUGK-SECBINFHSA-N 0 0 214.261 1.135 10 30 BDEERN CS(=O)(=O)OCc1ccc2ccccc2n1 ZINC000166215824 344802669 /nfs/dbraw/zinc/80/26/69/344802669.db2.gz ZONZKQUZAHYIKU-UHFFFAOYSA-N 0 0 237.280 1.711 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)CC1CC1 ZINC000260282644 344808978 /nfs/dbraw/zinc/80/89/78/344808978.db2.gz YHWFHKHPHHVWEY-WDEREUQCSA-N 0 0 206.289 1.985 10 30 BDEERN CC1(C)CCCC[C@H]1OS(C)(=O)=O ZINC000166233673 344810650 /nfs/dbraw/zinc/81/06/50/344810650.db2.gz BGIHCDRAQQUGLQ-MRVPVSSYSA-N 0 0 206.307 1.931 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@@H](C)S[C@@H](C)C1 ZINC000235265337 344863976 /nfs/dbraw/zinc/86/39/76/344863976.db2.gz QTBIQTFLZDSGOD-GJMOJQLCSA-N 0 0 219.375 1.657 10 30 BDEERN C[C@@H](S)C(=O)N1CCc2ccccc21 ZINC000235264416 344864174 /nfs/dbraw/zinc/86/41/74/344864174.db2.gz SEGWOKNHRCZWPR-MRVPVSSYSA-N 0 0 207.298 1.894 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CCCSC1 ZINC000235288429 344871710 /nfs/dbraw/zinc/87/17/10/344871710.db2.gz LUUNBZNNRKPKIG-RNFRBKRXSA-N 0 0 205.348 1.317 10 30 BDEERN CCC[C@H](C#N)C(=O)Nc1cnns1 ZINC000166361633 344871839 /nfs/dbraw/zinc/87/18/39/344871839.db2.gz FOMWAAHRJOYSBD-ZCFIWIBFSA-N 0 0 210.262 1.416 10 30 BDEERN C[NH+](C)C[C@H](NC(=O)CC#N)c1ccccc1 ZINC000120605292 344895763 /nfs/dbraw/zinc/89/57/63/344895763.db2.gz MLONIDGPWFZZFL-LBPRGKRZSA-N 0 0 231.299 1.319 10 30 BDEERN C#CC(=O)[C@@H]1CS[C@@H](C)[C@@H](C)S1 ZINC000235414231 344906529 /nfs/dbraw/zinc/90/65/29/344906529.db2.gz RPWBNCQZNHBRCJ-OOZYFLPDSA-N 0 0 200.328 1.814 10 30 BDEERN C[C@H](S)C(=O)N1CCC(C)(C)CC1 ZINC000235547987 344937986 /nfs/dbraw/zinc/93/79/86/344937986.db2.gz YIEZBZIQHXGOSC-QMMMGPOBSA-N 0 0 201.335 1.953 10 30 BDEERN C[C@H](S)C(=O)NN1[C@H](C)CCC[C@@H]1C ZINC000235558966 344938359 /nfs/dbraw/zinc/93/83/59/344938359.db2.gz UXKRLXLBLNOLOJ-YIZRAAEISA-N 0 0 216.350 1.599 10 30 BDEERN C#CCNC(=O)CNc1ncc(Cl)cc1F ZINC000079297674 344954228 /nfs/dbraw/zinc/95/42/28/344954228.db2.gz OKLMQISWRBBHGH-UHFFFAOYSA-N 0 0 241.653 1.035 10 30 BDEERN CN(CCC#N)c1nc(Cl)nc(Cl)n1 ZINC000061517991 344955339 /nfs/dbraw/zinc/95/53/39/344955339.db2.gz BCYLGNVZQTYAFG-UHFFFAOYSA-N 0 0 232.074 1.528 10 30 BDEERN C[C@H](S)C(=O)N1CCC[C@H](C)CC1 ZINC000235592907 344950611 /nfs/dbraw/zinc/95/06/11/344950611.db2.gz LVSCMVNOJQBZTF-IUCAKERBSA-N 0 0 201.335 1.953 10 30 BDEERN N#Cc1cc(F)ccc1N1CCC(=O)C1 ZINC000238574389 345079272 /nfs/dbraw/zinc/07/92/72/345079272.db2.gz DHCBHSGPROTQFO-UHFFFAOYSA-N 0 0 204.204 1.477 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1CO ZINC000238712129 345115580 /nfs/dbraw/zinc/11/55/80/345115580.db2.gz NDSVDKBDSBYJNT-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#CCc1cc(N)nc(OC(F)(F)F)c1 ZINC000238655650 345102402 /nfs/dbraw/zinc/10/24/02/345102402.db2.gz VVJUSPZNUFPTDD-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1cccc(Br)c1CO ZINC000238700439 345113500 /nfs/dbraw/zinc/11/35/00/345113500.db2.gz XNBBRIMAFGLGOL-UHFFFAOYSA-N 0 0 212.046 1.813 10 30 BDEERN N#Cc1cc(N)ncc1OC(F)(F)F ZINC000221481006 345563684 /nfs/dbraw/zinc/56/36/84/345563684.db2.gz QTHALPKPIPSIND-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN Cc1cc(Nc2nnc(C)c(C)c2C#N)nn1C ZINC000091628652 345601725 /nfs/dbraw/zinc/60/17/25/345601725.db2.gz LKJQRLQBHMMNGS-UHFFFAOYSA-N 0 0 242.286 1.751 10 30 BDEERN C/C=C/C#CC#C[C@H](O)[C@@H](O)c1ccco1 ZINC000015221854 187309468 /nfs/dbraw/zinc/30/94/68/187309468.db2.gz SWZOUKXVJRFKHI-XTGUKYSCSA-N 0 0 216.236 1.257 10 30 BDEERN COC(=O)C=CNc1ccc(C#N)cc1 ZINC000206624117 345757867 /nfs/dbraw/zinc/75/78/67/345757867.db2.gz WQYXNEFLFZJOSJ-SREVYHEPSA-N 0 0 202.213 1.657 10 30 BDEERN C[C@](O)(C=O)c1cccc(Br)c1F ZINC000235716035 345793052 /nfs/dbraw/zinc/79/30/52/345793052.db2.gz MFZMJBJYCQLVHE-VIFPVBQESA-N 0 0 247.063 1.995 10 30 BDEERN C=C(COC(=O)OC(C)(C)C)C(=O)OC ZINC000140158381 345851773 /nfs/dbraw/zinc/85/17/73/345851773.db2.gz VNXKEKIXCVLIBD-UHFFFAOYSA-N 0 0 216.233 1.667 10 30 BDEERN CCOP(=O)(OCC)[C@H](O)CC=O ZINC000034484972 345835243 /nfs/dbraw/zinc/83/52/43/345835243.db2.gz RORLJPQDKPZHPO-ZETCQYMHSA-N 0 0 210.166 1.160 10 30 BDEERN CCS(=O)(=O)c1ccc(C#N)cc1C ZINC000143509038 345866252 /nfs/dbraw/zinc/86/62/52/345866252.db2.gz FIOGJZCOKOLACT-UHFFFAOYSA-N 0 0 209.270 1.660 10 30 BDEERN Cn1nc(CC[C@H]2CO2)c2ccccc21 ZINC000148311673 345912393 /nfs/dbraw/zinc/91/23/93/345912393.db2.gz GSYVFZFVSRXFOR-VIFPVBQESA-N 0 0 202.257 1.905 10 30 BDEERN O=C[C@]1(COCc2ccccc2)COC(=O)C1 ZINC000146426952 345967986 /nfs/dbraw/zinc/96/79/86/345967986.db2.gz WAFCUODQAAADDO-CYBMUJFWSA-N 0 0 234.251 1.335 10 30 BDEERN CC1=C(C#C[C@@H](C)O)C(C)(C)C[C@@H](O)C1 ZINC000014587986 187363533 /nfs/dbraw/zinc/36/35/33/187363533.db2.gz PJYBCOAMCYWPHQ-MNOVXSKESA-N 0 0 208.301 1.868 10 30 BDEERN CC(=O)O/N=C(\C)c1c(O)cc(C)cc1O ZINC000149269359 346099876 /nfs/dbraw/zinc/09/98/76/346099876.db2.gz OICONHHZGAUQMT-KPKJPENVSA-N 0 0 223.228 1.693 10 30 BDEERN C=CCNc1[nH+]c(C)cc(C)c1C(=O)[O-] ZINC000037978227 187318311 /nfs/dbraw/zinc/31/83/11/187318311.db2.gz BVQGQEGVAMRHNS-UHFFFAOYSA-N 0 0 206.245 1.995 10 30 BDEERN O=C(C1=CCCC1)[C@H]1CCCCS1(=O)=O ZINC000167648190 346297441 /nfs/dbraw/zinc/29/74/41/346297441.db2.gz JOUFTAKENHGWDA-SNVBAGLBSA-N 0 0 228.313 1.633 10 30 BDEERN C=C(CNC(=O)OC(C)(C)C)C(=O)OC ZINC000039093872 187320380 /nfs/dbraw/zinc/32/03/80/187320380.db2.gz ZHVJHMQJIJMBLK-UHFFFAOYSA-N 0 0 215.249 1.240 10 30 BDEERN C[C@H](O)[C@H](C)OC1CCC(=NO)CC1 ZINC000164188503 346595032 /nfs/dbraw/zinc/59/50/32/346595032.db2.gz PIDJOBAHBQTGFS-JIBHNJPVSA-N 0 0 201.266 1.545 10 30 BDEERN NN=C(N)Nc1cc(Cl)ccc1F ZINC000164589506 346610717 /nfs/dbraw/zinc/61/07/17/346610717.db2.gz HFPLQOKONROHNM-UHFFFAOYSA-N 0 0 202.620 1.079 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H]2C[C@@H]2C)n1 ZINC000308181199 346721358 /nfs/dbraw/zinc/72/13/58/346721358.db2.gz QKEBHFBMHGTAFC-IONNQARKSA-N 0 0 202.261 1.731 10 30 BDEERN CC1(C)CC(=O)C=C(Nc2c(N)nc[nH]c2=O)C1 ZINC000168049192 346725417 /nfs/dbraw/zinc/72/54/17/346725417.db2.gz BIZCSXMGAARJIW-UHFFFAOYSA-N 0 0 248.286 1.449 10 30 BDEERN Cc1nc(N[C@H]2CCC[C@H](O)C2)ccc1C#N ZINC000589859635 346744601 /nfs/dbraw/zinc/74/46/01/346744601.db2.gz MISBOXCOPKGITR-RYUDHWBXSA-N 0 0 231.299 1.399 10 30 BDEERN CCC[C@H]1C[C@H]1NC(=O)c1ccc(C#N)cn1 ZINC000075374154 347137861 /nfs/dbraw/zinc/13/78/61/347137861.db2.gz VOGBHXFCRBCGRP-CMPLNLGQSA-N 0 0 229.283 1.872 10 30 BDEERN CC(C)(C#N)c1ccc2c(c1)CCNC2=O ZINC000116944899 347142854 /nfs/dbraw/zinc/14/28/54/347142854.db2.gz PYDPZEUFGUOBGL-UHFFFAOYSA-N 0 0 214.268 1.774 10 30 BDEERN C=C(Cl)CNC(=O)c1oncc1C ZINC000128734025 133649219 /nfs/dbraw/zinc/64/92/19/133649219.db2.gz GFENKKKPYKPKSY-UHFFFAOYSA-N 0 0 200.625 1.465 10 30 BDEERN Cc1nc(C#N)sc1-c1cncn1C ZINC000669380240 537988076 /nfs/dbraw/zinc/98/80/76/537988076.db2.gz KGPGLTNGGKJDBU-UHFFFAOYSA-N 0 0 204.258 1.724 10 30 BDEERN C#CC1CN(C(=O)OCc2cccnc2)C1 ZINC000117477505 347358194 /nfs/dbraw/zinc/35/81/94/347358194.db2.gz IZMVJSYDCRJRSP-UHFFFAOYSA-N 0 0 216.240 1.283 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000300240157 136731422 /nfs/dbraw/zinc/73/14/22/136731422.db2.gz JIZDTXRFPBHGAC-FBIMIBRVSA-N 0 0 206.289 1.841 10 30 BDEERN N#Cc1ccc(C[C@@H]2C[NH2+][C@@H](C(=O)[O-])C2)cc1 ZINC000199481764 347435030 /nfs/dbraw/zinc/43/50/30/347435030.db2.gz XTGWBSMJMPPTAC-NWDGAFQWSA-N 0 0 230.267 1.163 10 30 BDEERN CCOC(=O)c1cnn(-c2ccc(C#N)cn2)c1 ZINC000149844910 347534186 /nfs/dbraw/zinc/53/41/86/347534186.db2.gz QJWNCMGYBMLRNR-UHFFFAOYSA-N 0 0 242.238 1.316 10 30 BDEERN CCOP(=O)(C#CC(C)(C)O)OCC ZINC000196113855 347801415 /nfs/dbraw/zinc/80/14/15/347801415.db2.gz CKDLPCQOTGMVCB-UHFFFAOYSA-N 0 0 220.205 1.984 10 30 BDEERN Cc1nnc(CN[C@@H]2CCCC[C@H]2C#N)o1 ZINC000595688578 348313867 /nfs/dbraw/zinc/31/38/67/348313867.db2.gz GAWKZWSKTRVINF-VHSXEESVSA-N 0 0 220.276 1.550 10 30 BDEERN Cc1cccnc1[C@@H](C)OS(C)(=O)=O ZINC000039109675 179398347 /nfs/dbraw/zinc/39/83/47/179398347.db2.gz SPOZVTXOZPXQBJ-MRVPVSSYSA-N 0 0 215.274 1.427 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@H]3CCC[C@@H]32)n1 ZINC000596133007 348447290 /nfs/dbraw/zinc/44/72/90/348447290.db2.gz ANSFMDVWTJTOEI-KOLCDFICSA-N 0 0 228.299 1.899 10 30 BDEERN N#Cc1cc(F)c(N[C@@H]2CCNC2=O)c(F)c1 ZINC000596310447 348503591 /nfs/dbraw/zinc/50/35/91/348503591.db2.gz DGZVKJPRBCQEOP-SECBINFHSA-N 0 0 237.209 1.137 10 30 BDEERN Cc1cc(NC[C@H]2CC(=O)N(C)C2)cc(C#N)n1 ZINC000596491117 348560535 /nfs/dbraw/zinc/56/05/35/348560535.db2.gz PEDVRTOUYOFCJR-SNVBAGLBSA-N 0 0 244.298 1.152 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H](C)C[C@@H](O)C2)C1 ZINC000401906179 348653038 /nfs/dbraw/zinc/65/30/38/348653038.db2.gz RDNVVDOHCDSWPP-YLXHPXFOSA-N 0 0 236.315 1.156 10 30 BDEERN Cc1ncc(CN[C@@H]2CCC[C@H]2C#N)n1C ZINC000597083534 348659235 /nfs/dbraw/zinc/65/92/35/348659235.db2.gz RQHOSPMSJIIKHB-CMPLNLGQSA-N 0 0 218.304 1.510 10 30 BDEERN CSCC(=O)N[C@H]1CCCC[C@H]1C#N ZINC000598074903 348878623 /nfs/dbraw/zinc/87/86/23/348878623.db2.gz AYIRFLLVLTWGPX-IUCAKERBSA-N 0 0 212.318 1.548 10 30 BDEERN COc1cccc(OC)c1[C@@]1(C)O[C@H]1C#N ZINC000669384330 538015180 /nfs/dbraw/zinc/01/51/80/538015180.db2.gz TUBWYEIPJXRNKO-JQWIXIFHSA-N 0 0 219.240 1.841 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401960118 348896133 /nfs/dbraw/zinc/89/61/33/348896133.db2.gz NLGGGMJCUVIBET-ONGXEEELSA-N 0 0 246.314 1.118 10 30 BDEERN Cc1nccnc1CN[C@H]1CCC[C@H]1C#N ZINC000598675435 349020506 /nfs/dbraw/zinc/02/05/06/349020506.db2.gz ZSHOKBBBNXQTCR-QWRGUYRKSA-N 0 0 216.288 1.567 10 30 BDEERN CCN(CC)c1oc(COC)nc1C#N ZINC000616574478 349079797 /nfs/dbraw/zinc/07/97/97/349079797.db2.gz QKCUERIALBDZIY-UHFFFAOYSA-N 0 0 209.249 1.539 10 30 BDEERN N#Cc1nc(C2CCC2)oc1N1CCOCC1 ZINC000616574773 349081106 /nfs/dbraw/zinc/08/11/06/349081106.db2.gz XQYLKQXIUBSLDE-UHFFFAOYSA-N 0 0 233.271 1.650 10 30 BDEERN CCc1nnc(N2CC=CCN2)c(C#N)c1CC ZINC000599112990 349099242 /nfs/dbraw/zinc/09/92/42/349099242.db2.gz VCCKKTYZVWWFLK-UHFFFAOYSA-N 0 0 243.314 1.354 10 30 BDEERN N#Cc1cc(F)ccc1N[C@H]1CCOC[C@H]1O ZINC000599175798 349103905 /nfs/dbraw/zinc/10/39/05/349103905.db2.gz HGAIUGULCHAUBL-NWDGAFQWSA-N 0 0 236.246 1.259 10 30 BDEERN Cc1nc(C)n(-c2ccc(F)cc2/C(N)=N/O)n1 ZINC000104233757 179921895 /nfs/dbraw/zinc/92/18/95/179921895.db2.gz UWEIXCHEFGAKOC-UHFFFAOYSA-N 0 0 249.249 1.118 10 30 BDEERN CCN(C)C(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000218068935 350081456 /nfs/dbraw/zinc/08/14/56/350081456.db2.gz WCMWGUFPJTUJGO-MNOVXSKESA-N 0 0 223.320 1.137 10 30 BDEERN C[C@H]1CCN(c2cccnc2C#N)C[C@H]1O ZINC000299917163 350038486 /nfs/dbraw/zinc/03/84/86/350038486.db2.gz TZKUINRRAPMHAO-JOYOIKCWSA-N 0 0 217.272 1.160 10 30 BDEERN CS(=O)(=O)OCc1cnnc2ccccc12 ZINC000218200255 350085662 /nfs/dbraw/zinc/08/56/62/350085662.db2.gz ZAYHDXILDOGFII-UHFFFAOYSA-N 0 0 238.268 1.106 10 30 BDEERN Cc1nnc([C@@H]2CCCCN2CCC#N)[nH]1 ZINC000407947714 180043205 /nfs/dbraw/zinc/04/32/05/180043205.db2.gz DENMXSJHSUQNOC-JTQLQIEISA-N 0 0 219.292 1.554 10 30 BDEERN CC(=O)/C(=C/N(C)C)c1cnc2ccccn12 ZINC000089201010 191020422 /nfs/dbraw/zinc/02/04/22/191020422.db2.gz OIPKIRGZIPXZRD-LUAWRHEFSA-N 0 0 229.283 1.826 10 30 BDEERN Cc1nnc([C@H]2CCCCN2CCC#N)[nH]1 ZINC000407947719 180055852 /nfs/dbraw/zinc/05/58/52/180055852.db2.gz DENMXSJHSUQNOC-SNVBAGLBSA-N 0 0 219.292 1.554 10 30 BDEERN Cc1nc2cc(C#N)c(Cl)nc2n1C ZINC000090563225 180075478 /nfs/dbraw/zinc/07/54/78/180075478.db2.gz MYKUZFLUYIATQG-UHFFFAOYSA-N 0 0 206.636 1.802 10 30 BDEERN C=C1C(=O)N(c2ccc(OC)cc2)[C@H]1C ZINC000038974245 350174243 /nfs/dbraw/zinc/17/42/43/350174243.db2.gz FYVASBTTZLNNPE-VIFPVBQESA-N 0 0 203.241 1.987 10 30 BDEERN Cc1nc2sccn2c1CNC[C@H](C)C#N ZINC000054180990 180117500 /nfs/dbraw/zinc/11/75/00/180117500.db2.gz FFGYBHBYGJKWOD-MRVPVSSYSA-N 0 0 234.328 1.954 10 30 BDEERN Cc1ncn(C[C@@](C)(C#N)NC2CC2)c1C ZINC000051928017 180288342 /nfs/dbraw/zinc/28/83/42/180288342.db2.gz PQJYYHPQNPVBOA-GFCCVEGCSA-N 0 0 218.304 1.534 10 30 BDEERN Cc1ncn(-c2ccccc2/C(N)=N/O)c1C ZINC000051927099 180285618 /nfs/dbraw/zinc/28/56/18/180285618.db2.gz WOCNMYQIILUSJB-UHFFFAOYSA-N 0 0 230.271 1.584 10 30 BDEERN Cc1nn(-c2cc(C#N)ccn2)c(C)c1N ZINC000040516501 180326720 /nfs/dbraw/zinc/32/67/20/180326720.db2.gz PVMJOGUROQGCKI-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN Cc1nn(C)c(N[C@H](C)Cn2ccnc2)c1C#N ZINC000104321842 180360822 /nfs/dbraw/zinc/36/08/22/180360822.db2.gz OLEXFJSKWHPNPP-SECBINFHSA-N 0 0 244.302 1.297 10 30 BDEERN CC(=O)N1CCOC[C@@H](c2cccc(C#N)c2)C1 ZINC000616597107 350636452 /nfs/dbraw/zinc/63/64/52/350636452.db2.gz HEFMNLRQKQNQEN-AWEZNQCLSA-N 0 0 244.294 1.521 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)CS)C[C@H]1C ZINC000251891876 362979880 /nfs/dbraw/zinc/97/98/80/362979880.db2.gz RWDKUNGBLCFNDC-HLTSFMKQSA-N 0 0 201.335 1.857 10 30 BDEERN C=C(Cl)C[N@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C ZINC000306680708 350837261 /nfs/dbraw/zinc/83/72/61/350837261.db2.gz LUMIGTAYJBNKCS-IUCAKERBSA-N 0 0 217.696 1.924 10 30 BDEERN Cc1nnsc1CNC1=CC(=O)CC1 ZINC000306681931 350838823 /nfs/dbraw/zinc/83/88/23/350838823.db2.gz PKUACOOOMUBQCJ-UHFFFAOYSA-N 0 0 209.274 1.183 10 30 BDEERN O=C[C@@]1(C2CCOCC2)CCCS1 ZINC000306732005 350901795 /nfs/dbraw/zinc/90/17/95/350901795.db2.gz RFWVMSBCGXQEJE-SNVBAGLBSA-N 0 0 200.303 1.878 10 30 BDEERN O=C[C@]1(Cc2ccncc2)CCCOC1 ZINC000306735712 350905842 /nfs/dbraw/zinc/90/58/42/350905842.db2.gz WPAWUXPABMKZHW-GFCCVEGCSA-N 0 0 205.257 1.620 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)NCCF ZINC000222486298 350971737 /nfs/dbraw/zinc/97/17/37/350971737.db2.gz NQBQYXPGPWWAIX-RKDXNWHRSA-N 0 0 213.256 1.337 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@H]1CCCO[C@H]1C ZINC000343635803 350980746 /nfs/dbraw/zinc/98/07/46/350980746.db2.gz AMPBATPLJDFZAH-DCAQKATOSA-N 0 0 224.304 1.466 10 30 BDEERN COC(=O)N1CCOC[C@@H]1c1ccccc1C#N ZINC000616639849 351146148 /nfs/dbraw/zinc/14/61/48/351146148.db2.gz PWPSVZCKPBKVRP-GFCCVEGCSA-N 0 0 246.266 1.698 10 30 BDEERN CCc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)n(C)n1 ZINC000090126278 363013739 /nfs/dbraw/zinc/01/37/39/363013739.db2.gz WEDPTGBIGWCIAC-ONGXEEELSA-N 0 0 246.314 1.405 10 30 BDEERN C[C@H](CC#N)N(C)c1ccnc(Cl)n1 ZINC000063097664 351140502 /nfs/dbraw/zinc/14/05/02/351140502.db2.gz PVSGJIVNCLSGHG-SSDOTTSWSA-N 0 0 210.668 1.868 10 30 BDEERN CCN1CCO[C@@H](c2ccccc2C#N)C1 ZINC000616675525 351243051 /nfs/dbraw/zinc/24/30/51/351243051.db2.gz FGZIRCMVWDHLFX-CYBMUJFWSA-N 0 0 216.284 1.951 10 30 BDEERN N#Cc1ccc([C@H]2COCCN(C(N)=O)C2)cc1 ZINC000616664694 351220701 /nfs/dbraw/zinc/22/07/01/351220701.db2.gz ZLFJCIWHUWIUNB-GFCCVEGCSA-N 0 0 245.282 1.053 10 30 BDEERN CC(=O)N1CCO[C@@H](c2ccc(C#N)cc2)CC1 ZINC000616666351 351226802 /nfs/dbraw/zinc/22/68/02/351226802.db2.gz PFWJEDSYGCQSAZ-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN C[C@H]1CN(C(=O)C(C)(C)C#N)CCS1 ZINC000122491225 363027282 /nfs/dbraw/zinc/02/72/82/363027282.db2.gz VFSXNIHTQGUUHY-QMMMGPOBSA-N 0 0 212.318 1.500 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCc1ccno1 ZINC000231894608 351441675 /nfs/dbraw/zinc/44/16/75/351441675.db2.gz YVUVVLVAEZSPBZ-GXSJLCMTSA-N 0 0 205.261 1.847 10 30 BDEERN CSC1([C@@H](C#N)N2CCOCC2)CC1 ZINC000307123854 351490249 /nfs/dbraw/zinc/49/02/49/351490249.db2.gz PUCBRIIGNCZFHF-SECBINFHSA-N 0 0 212.318 1.106 10 30 BDEERN CCn1nncc1[C@]1(C#N)CCCS1 ZINC000307123712 351490727 /nfs/dbraw/zinc/49/07/27/351490727.db2.gz PICUBRQMTWDYCO-SECBINFHSA-N 0 0 208.290 1.544 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CCC[C@H]1O ZINC000307169748 351544220 /nfs/dbraw/zinc/54/42/20/351544220.db2.gz ZAKPSBUODWGDLE-JGVFFNPUSA-N 0 0 203.669 1.016 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)[C@H](C)[C@H]1C ZINC000307205687 351607853 /nfs/dbraw/zinc/60/78/53/351607853.db2.gz HQHHWFRVBYXYAF-MAUMQABQSA-N 0 0 201.335 1.808 10 30 BDEERN CCOC(=O)C1(C=O)CC(CC2CC2)C1 ZINC000606302102 351553552 /nfs/dbraw/zinc/55/35/52/351553552.db2.gz BRWLTXHWRDDXNC-UHFFFAOYSA-N 0 0 210.273 1.945 10 30 BDEERN CSC(=N[C@@H]1CCS[C@@H]1C)NC#N ZINC000307300071 351918226 /nfs/dbraw/zinc/91/82/26/351918226.db2.gz RXLCWBPNJGGUJU-RNFRBKRXSA-N 0 0 215.347 1.670 10 30 BDEERN CSC(=N[C@@H]1CCS[C@H]1C)NC#N ZINC000307300070 351918381 /nfs/dbraw/zinc/91/83/81/351918381.db2.gz RXLCWBPNJGGUJU-NKWVEPMBSA-N 0 0 215.347 1.670 10 30 BDEERN COc1cc(C2=CC(=O)C[C@@](C)(O)C2)ccc1O ZINC000040175002 351989397 /nfs/dbraw/zinc/98/93/97/351989397.db2.gz KIDMJFSROYOKNV-AWEZNQCLSA-N 0 0 248.278 1.898 10 30 BDEERN C#CCNC(=O)Nc1ncc(Cl)s1 ZINC000307322387 352016216 /nfs/dbraw/zinc/01/62/16/352016216.db2.gz YXPHZCPFKZYMTA-UHFFFAOYSA-N 0 0 215.665 1.551 10 30 BDEERN N#C[C@H]1COCCN1C[C@@H]1Cc2ccccc21 ZINC000287922009 352137080 /nfs/dbraw/zinc/13/70/80/352137080.db2.gz WEFMAZNZOUUJRR-STQMWFEESA-N 0 0 228.295 1.551 10 30 BDEERN N#Cc1cc(C#N)c(Br)nc1N ZINC000307382706 352501729 /nfs/dbraw/zinc/50/17/29/352501729.db2.gz GXFVSWWRBZWLGP-UHFFFAOYSA-N 0 0 223.033 1.170 10 30 BDEERN C#CC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000307522689 352636489 /nfs/dbraw/zinc/63/64/89/352636489.db2.gz HZJAPDHJPGFHDT-SNVBAGLBSA-N 0 0 237.299 1.836 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CC[C@@H]1C[C@@H]12 ZINC000308873087 538105588 /nfs/dbraw/zinc/10/55/88/538105588.db2.gz SZFOSVUCFURMSW-QCZKYFFMSA-N 0 0 210.273 1.897 10 30 BDEERN O=C(Cc1cccnc1)C1=COCCC1 ZINC000160011462 352978601 /nfs/dbraw/zinc/97/86/01/352978601.db2.gz VDTXHELEDLOATC-UHFFFAOYSA-N 0 0 203.241 1.888 10 30 BDEERN CC1(C)C[C@H](OS(C)(=O)=O)C(C)(C)O1 ZINC000095942474 187974678 /nfs/dbraw/zinc/97/46/78/187974678.db2.gz PWRULTPFMUEMGM-ZETCQYMHSA-N 0 0 222.306 1.309 10 30 BDEERN CC(C)NC(=NN)c1coc(Br)c1 ZINC000307366946 353070692 /nfs/dbraw/zinc/07/06/92/353070692.db2.gz NWGZZLYTYAPGST-UHFFFAOYSA-N 0 0 246.108 1.660 10 30 BDEERN Cc1nnc([C@@H](C#N)CO)c2ccccc12 ZINC000063064306 187957924 /nfs/dbraw/zinc/95/79/24/187957924.db2.gz MEEBVNJQEMSUII-VIFPVBQESA-N 0 0 213.240 1.538 10 30 BDEERN N/C(=N\O)Nc1ccccc1Br ZINC000052833230 353108704 /nfs/dbraw/zinc/10/87/04/353108704.db2.gz ORIXRGYVXGFKCR-UHFFFAOYSA-N 0 0 230.065 1.565 10 30 BDEERN Cc1ccc(Br)cc1N/C(N)=N/O ZINC000052833835 353108982 /nfs/dbraw/zinc/10/89/82/353108982.db2.gz GKTQYEPKCRXGCD-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN N/C(=N\O)Nc1ccc(Br)cc1F ZINC000052833517 353109004 /nfs/dbraw/zinc/10/90/04/353109004.db2.gz ITIZDBIHSUHLES-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN CC[C@H](S)C(=O)N[C@H]1CCC1(C)C ZINC000307719318 353109058 /nfs/dbraw/zinc/10/90/58/353109058.db2.gz MQPFQRMDPPILGQ-YUMQZZPRSA-N 0 0 201.335 2.000 10 30 BDEERN N/C(CNc1ccsc1Cl)=N/O ZINC000307727075 353114782 /nfs/dbraw/zinc/11/47/82/353114782.db2.gz DTOCVJQHBQFMNT-UHFFFAOYSA-N 0 0 205.670 1.560 10 30 BDEERN C#CCOc1ccc2ccc(=O)oc2c1 ZINC000005479784 187990517 /nfs/dbraw/zinc/99/05/17/187990517.db2.gz IEHFVZKMAOKFTR-UHFFFAOYSA-N 0 0 200.193 1.805 10 30 BDEERN C=C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000021987034 188008310 /nfs/dbraw/zinc/00/83/10/188008310.db2.gz ZIVIIACMCYQFGA-SNVBAGLBSA-N 0 0 227.285 1.278 10 30 BDEERN CC(=O)C=C(O)C=Cc1ccc(O)c(O)c1 ZINC000034181604 188012643 /nfs/dbraw/zinc/01/26/43/188012643.db2.gz SEOGGTOIKLUNNM-DUXPYHPUSA-N 0 0 220.224 1.659 10 30 BDEERN CC[C@H](C#N)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398779358 353139157 /nfs/dbraw/zinc/13/91/57/353139157.db2.gz GCKXNDQTSJHBHH-NOOOWODRSA-N 0 0 236.315 1.156 10 30 BDEERN CC#CCNc1cc(Cl)nc(COC)n1 ZINC000229322614 353120612 /nfs/dbraw/zinc/12/06/12/353120612.db2.gz IWVJVRDNQSQHGU-UHFFFAOYSA-N 0 0 225.679 1.712 10 30 BDEERN N#C[C@]1(N)CCSC2(CCOCC2)C1 ZINC000082372397 188004619 /nfs/dbraw/zinc/00/46/19/188004619.db2.gz PYOJFKSLGRYISK-VIFPVBQESA-N 0 0 212.318 1.284 10 30 BDEERN O=C(NCc1ccc(C#CCO)cc1)C1CCC1 ZINC000049587889 188046291 /nfs/dbraw/zinc/04/62/91/188046291.db2.gz SWOYPLUVXUFUAQ-UHFFFAOYSA-N 0 0 243.306 1.447 10 30 BDEERN C#CCS(=O)(=O)c1cccc(Cl)c1 ZINC000075492093 188049010 /nfs/dbraw/zinc/04/90/10/188049010.db2.gz MOHGLUJFUHRCFV-UHFFFAOYSA-N 0 0 214.673 1.747 10 30 BDEERN C#Cc1csc([C@H]2CSCCN2)n1 ZINC000160263804 353259898 /nfs/dbraw/zinc/25/98/98/353259898.db2.gz NJFAMEOJVDVGAE-MRVPVSSYSA-N 0 0 210.327 1.502 10 30 BDEERN C#Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@H]2C)c1 ZINC000076099901 353331212 /nfs/dbraw/zinc/33/12/12/353331212.db2.gz VPUGPGXWDYECPM-SKDRFNHKSA-N 0 0 242.278 1.131 10 30 BDEERN C#CCOc1ccc(C(=O)N[C@H]2C[C@H]2C)cc1 ZINC000163441854 353351897 /nfs/dbraw/zinc/35/18/97/353351897.db2.gz WAEVJUDVMYAVJP-MFKMUULPSA-N 0 0 229.279 1.837 10 30 BDEERN C#CCN(C)Cc1nnc(C(C)C)n1C ZINC000192226674 353537907 /nfs/dbraw/zinc/53/79/07/353537907.db2.gz PTZCKCPLGKNXJA-UHFFFAOYSA-N 0 0 206.293 1.004 10 30 BDEERN COC(=O)C#Cc1c(F)ccc(C)c1F ZINC000135334933 353539628 /nfs/dbraw/zinc/53/96/28/353539628.db2.gz VRETVTCNOQNLEU-UHFFFAOYSA-N 0 0 210.179 1.798 10 30 BDEERN Cc1nc(C)c(C(=O)N[C@@H]2CCC[C@@H]2C#N)o1 ZINC000093695692 353499350 /nfs/dbraw/zinc/49/93/50/353499350.db2.gz SYKQNOLOIWWGQE-NXEZZACHSA-N 0 0 233.271 1.714 10 30 BDEERN C[C@H](S)C(=O)NC1CCC(C)CC1 ZINC000232820625 353622648 /nfs/dbraw/zinc/62/26/48/353622648.db2.gz JYRZZNPCYAEALA-MGURRDGZSA-N 0 0 201.335 2.000 10 30 BDEERN N#CCC(=O)Nc1ccc2nsnc2c1 ZINC000040541996 181034296 /nfs/dbraw/zinc/03/42/96/181034296.db2.gz IIIHEIZUAPWNID-UHFFFAOYSA-N 0 0 218.241 1.543 10 30 BDEERN N#CCCCN1C(=O)c2ccc(N)cc2C1=O ZINC000019966090 181036117 /nfs/dbraw/zinc/03/61/17/181036117.db2.gz ALODNBPGDJCXHT-UHFFFAOYSA-N 0 0 229.239 1.169 10 30 BDEERN N#CCNS(=O)(=O)CCCc1ccccc1 ZINC000071548893 181043292 /nfs/dbraw/zinc/04/32/92/181043292.db2.gz PNRGAFKWAFAJHM-UHFFFAOYSA-N 0 0 238.312 1.062 10 30 BDEERN N#CCN(CC#N)c1ccc(N)c2cccnc21 ZINC000035060159 181040233 /nfs/dbraw/zinc/04/02/33/181040233.db2.gz HVPISMQYENCSBK-UHFFFAOYSA-N 0 0 237.266 1.671 10 30 BDEERN N#CCN(CC#N)CCCOc1ccc(N)cc1 ZINC000036985757 181040321 /nfs/dbraw/zinc/04/03/21/181040321.db2.gz WWWVVABZXFQYPB-UHFFFAOYSA-N 0 0 244.298 1.387 10 30 BDEERN N#CCN(CC#N)Cc1cc(N)ccc1Cl ZINC000037403054 181040474 /nfs/dbraw/zinc/04/04/74/181040474.db2.gz YDXUFSHGQLUQHD-UHFFFAOYSA-N 0 0 234.690 1.771 10 30 BDEERN N#CCN(CC#N)c1ccc([N+](=O)[O-])cc1C=O ZINC000034957007 181040559 /nfs/dbraw/zinc/04/05/59/181040559.db2.gz ITLCSOXSIRIFIF-UHFFFAOYSA-N 0 0 244.210 1.261 10 30 BDEERN N#CCc1nc(Cc2ccc(F)cc2)no1 ZINC000073641199 181049630 /nfs/dbraw/zinc/04/96/30/181049630.db2.gz JDYLDUDVFUSPCU-UHFFFAOYSA-N 0 0 217.203 1.866 10 30 BDEERN N#CCc1nc2ccccc2n1Cc1ncon1 ZINC000104327550 181049862 /nfs/dbraw/zinc/04/98/62/181049862.db2.gz DPVJKBMCGWHJOB-UHFFFAOYSA-N 0 0 239.238 1.534 10 30 BDEERN N#CCc1noc(CCc2ccccc2)n1 ZINC000071518704 181050910 /nfs/dbraw/zinc/05/09/10/181050910.db2.gz LOIKRMVSABOIST-UHFFFAOYSA-N 0 0 213.240 1.921 10 30 BDEERN N#CCn1ccc(=O)c2cc(F)cc(F)c21 ZINC000040175570 181052147 /nfs/dbraw/zinc/05/21/47/181052147.db2.gz DJLDSQYVPYPOKR-UHFFFAOYSA-N 0 0 220.178 1.803 10 30 BDEERN N#CNC(=NC1CCCC1)Nc1cccnc1 ZINC000026576249 181053364 /nfs/dbraw/zinc/05/33/64/181053364.db2.gz UVQIHZIOZJMHRT-UHFFFAOYSA-N 0 0 229.287 1.863 10 30 BDEERN N#C[C@@H](N)COc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000050471633 181056445 /nfs/dbraw/zinc/05/64/45/181056445.db2.gz HAPFNYWQMONDOB-ZCFIWIBFSA-N 0 0 241.634 1.478 10 30 BDEERN N#C[C@@H](NCCO)c1cnn(-c2ccccc2)c1 ZINC000053707758 181056852 /nfs/dbraw/zinc/05/68/52/181056852.db2.gz PDWZVNNTPDBALO-CYBMUJFWSA-N 0 0 242.282 1.019 10 30 BDEERN N#C[C@@H](NCCO)c1cc(F)c(F)c(F)c1 ZINC000062712807 181057172 /nfs/dbraw/zinc/05/71/72/181057172.db2.gz MHLZBVDPWWNCIG-SECBINFHSA-N 0 0 230.189 1.250 10 30 BDEERN N#C[C@H](N)COc1cccc2cccnc21 ZINC000019665994 181064493 /nfs/dbraw/zinc/06/44/93/181064493.db2.gz HERTWVSYDSNRHV-JTQLQIEISA-N 0 0 213.240 1.464 10 30 BDEERN N#C[C@H](N)COc1ccc2c(c1)CCCC2 ZINC000019665929 181064738 /nfs/dbraw/zinc/06/47/38/181064738.db2.gz QHEBRLIHGWOFHH-LBPRGKRZSA-N 0 0 216.284 1.795 10 30 BDEERN N#C[C@H](N)CCSc1nnc2ccccn21 ZINC000062459401 181064909 /nfs/dbraw/zinc/06/49/09/181064909.db2.gz XIJCAZLVMKTDHK-MRVPVSSYSA-N 0 0 233.300 1.062 10 30 BDEERN N#C[C@H](N)CCn1ccc(C(F)(F)F)n1 ZINC000062440616 181065282 /nfs/dbraw/zinc/06/52/82/181065282.db2.gz RTAJBNOATXQPMI-ZCFIWIBFSA-N 0 0 218.182 1.143 10 30 BDEERN N#C[C@H](NN)c1ccc(Br)cc1 ZINC000057517250 181065620 /nfs/dbraw/zinc/06/56/20/181065620.db2.gz YBLBRQWVGWUXBV-QMMMGPOBSA-N 0 0 226.077 1.477 10 30 BDEERN N#C[C@H](NC1CCCCC1)[C@H]1CCOC1 ZINC000037969339 181065951 /nfs/dbraw/zinc/06/59/51/181065951.db2.gz IMNOQIMHDHPTLW-JQWIXIFHSA-N 0 0 208.305 1.837 10 30 BDEERN N#C[C@H](NCCO)c1ccc(Cl)c(F)c1 ZINC000053708224 181066133 /nfs/dbraw/zinc/06/61/33/181066133.db2.gz UEKSKZXMENOFTH-JTQLQIEISA-N 0 0 228.654 1.626 10 30 BDEERN N#C[C@H](NCCCO)c1cccc(Cl)c1 ZINC000020173864 181066344 /nfs/dbraw/zinc/06/63/44/181066344.db2.gz PCTOMEQHPICNJL-NSHDSACASA-N 0 0 224.691 1.877 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000057534468 181059483 /nfs/dbraw/zinc/05/94/83/181059483.db2.gz TYUCMDBFZZHPLR-JTQLQIEISA-N 0 0 244.250 1.543 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1ccccc1F ZINC000057498973 181060206 /nfs/dbraw/zinc/06/02/06/181060206.db2.gz SVOISUWPXCYOMQ-VIFPVBQESA-N 0 0 218.231 1.954 10 30 BDEERN C=C[C@@H](N[C@@H](C)c1ncc(C)o1)C(=O)OC ZINC000301018557 363296728 /nfs/dbraw/zinc/29/67/28/363296728.db2.gz IWQRZGSSXGQHMA-DTWKUNHWSA-N 0 0 224.260 1.361 10 30 BDEERN N#C[C@H](C(=O)N[C@@H]1CCCOC1)c1ccccc1 ZINC000103964597 181062427 /nfs/dbraw/zinc/06/24/27/181062427.db2.gz TYNISXPHOMPYOG-OLZOCXBDSA-N 0 0 244.294 1.589 10 30 BDEERN N#C[C@H]1CC(=O)N(Cc2ccccc2F)C1 ZINC000011893929 181068123 /nfs/dbraw/zinc/06/81/23/181068123.db2.gz BFQLMESPBYYZPP-SECBINFHSA-N 0 0 218.231 1.698 10 30 BDEERN N#Cc1cc(Br)cn2ccnc12 ZINC000089202598 181082424 /nfs/dbraw/zinc/08/24/24/181082424.db2.gz IORIAOWGDKQIBF-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN N#Cc1c(N)nc(N)nc1-c1ccccc1 ZINC000075620460 181077669 /nfs/dbraw/zinc/07/76/69/181077669.db2.gz GYCFUXMFRNMXHJ-UHFFFAOYSA-N 0 0 211.228 1.180 10 30 BDEERN N#Cc1ccc(-c2cc(Cl)nc(N)n2)nc1 ZINC000072204313 181093722 /nfs/dbraw/zinc/09/37/22/181093722.db2.gz VCNXTNXOABQRSL-UHFFFAOYSA-N 0 0 231.646 1.646 10 30 BDEERN N#Cc1ccc(-c2cnc(N)s2)nc1 ZINC000072204332 181095621 /nfs/dbraw/zinc/09/56/21/181095621.db2.gz QTCPRTUJFKYZNT-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1cc(N)cnc1-n1cnc2ccccc21 ZINC000037759218 181089058 /nfs/dbraw/zinc/08/90/58/181089058.db2.gz HHOJRBOBYVFHKX-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN N#Cc1ccc(-c2csc(N)n2)nc1 ZINC000072204333 181095965 /nfs/dbraw/zinc/09/59/65/181095965.db2.gz HUIFBNOUNCLJBS-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)[C@H]1CCCO1 ZINC000036737826 181089490 /nfs/dbraw/zinc/08/94/90/181089490.db2.gz NMQWVJGDALKFMH-LLVKDONJSA-N 0 0 231.255 1.258 10 30 BDEERN C=CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(C)o1 ZINC000037978106 166389447 /nfs/dbraw/zinc/38/94/47/166389447.db2.gz DYKQEQHYGMXPJR-QWRGUYRKSA-N 0 0 236.315 1.929 10 30 BDEERN N#Cc1cc(OC2CC2)cnc1[N+](=O)[O-] ZINC000095734786 181092318 /nfs/dbraw/zinc/09/23/18/181092318.db2.gz FQRYZFMVOSMKGL-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1cc2c(cccc2OC[C@H]2CO2)[nH]1 ZINC000036438935 181093067 /nfs/dbraw/zinc/09/30/67/181093067.db2.gz WANDYUHWUAJSBK-SECBINFHSA-N 0 0 214.224 1.817 10 30 BDEERN N#Cc1ccc(C[C@H]2COCCC2=O)cc1 ZINC000095077837 181111023 /nfs/dbraw/zinc/11/10/23/181111023.db2.gz AZOMDTCOKOJBOI-LBPRGKRZSA-N 0 0 215.252 1.706 10 30 BDEERN N#Cc1ccc(C[C@@H]2COCC[C@H]2O)cc1 ZINC000095078319 181111169 /nfs/dbraw/zinc/11/11/69/181111169.db2.gz SIJIXMUNJDMZPI-CHWSQXEVSA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1ccc(Cl)cc1NCC(N)=O ZINC000062785160 181111660 /nfs/dbraw/zinc/11/16/60/181111660.db2.gz VHAQRVUCRNCWEI-UHFFFAOYSA-N 0 0 209.636 1.109 10 30 BDEERN C=CCNC(=O)[C@@H]1CCC[C@@H]1C(=O)NCC=C ZINC000152997108 166390965 /nfs/dbraw/zinc/39/09/65/166390965.db2.gz XINWTIJIJVVWKW-PHIMTYICSA-N 0 0 236.315 1.007 10 30 BDEERN N#Cc1ccc(F)c(Cn2cc(N)cn2)c1 ZINC000019810594 181113931 /nfs/dbraw/zinc/11/39/31/181113931.db2.gz PLDWQOZXOIRITB-UHFFFAOYSA-N 0 0 216.219 1.524 10 30 BDEERN N#Cc1ccc(N(CCO)C2CCCC2)c(N)c1 ZINC000042502452 181114336 /nfs/dbraw/zinc/11/43/36/181114336.db2.gz SGOSHMIGTRSWBX-UHFFFAOYSA-N 0 0 245.326 1.882 10 30 BDEERN N#Cc1ccc(N(CCO)C2CC2)c(F)c1 ZINC000042273322 181114404 /nfs/dbraw/zinc/11/44/04/181114404.db2.gz LAXZHEORFTXTFM-UHFFFAOYSA-N 0 0 220.247 1.658 10 30 BDEERN N#Cc1ccc(NC(=O)c2csc(N)n2)cc1 ZINC000055177446 181119111 /nfs/dbraw/zinc/11/91/11/181119111.db2.gz YJPGVUGUSYALBP-UHFFFAOYSA-N 0 0 244.279 1.849 10 30 BDEERN N#Cc1ccc(NCc2nc[nH]n2)cc1Cl ZINC000061846090 181124293 /nfs/dbraw/zinc/12/42/93/181124293.db2.gz XQGYWTCCJKNCFY-UHFFFAOYSA-N 0 0 233.662 1.942 10 30 BDEERN N#Cc1cccc(-c2cnc(N)s2)n1 ZINC000072204218 181133691 /nfs/dbraw/zinc/13/36/91/181133691.db2.gz BIYHXTAZJJQCOM-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1cccc(NC(=O)CCCO)c1 ZINC000034978164 181140101 /nfs/dbraw/zinc/14/01/01/181140101.db2.gz VQTDVNGOLBWNIC-UHFFFAOYSA-N 0 0 204.229 1.269 10 30 BDEERN N#Cc1ccccc1-c1nsc(N)n1 ZINC000019408005 181144264 /nfs/dbraw/zinc/14/42/64/181144264.db2.gz PSFUNDIQLSXZGX-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1ccccc1C[C@H]1COCCC1=O ZINC000095077839 181146803 /nfs/dbraw/zinc/14/68/03/181146803.db2.gz DIMUMRWGEHYHPL-LBPRGKRZSA-N 0 0 215.252 1.706 10 30 BDEERN N#Cc1ccccc1C[C@@H]1COCCC1=O ZINC000095077838 181147330 /nfs/dbraw/zinc/14/73/30/181147330.db2.gz DIMUMRWGEHYHPL-GFCCVEGCSA-N 0 0 215.252 1.706 10 30 BDEERN N#Cc1ccccc1N[C@@H]1CCC[C@H]1O ZINC000037689880 181149047 /nfs/dbraw/zinc/14/90/47/181149047.db2.gz NGKCSXOGZDMTTB-VXGBXAGGSA-N 0 0 202.257 1.884 10 30 BDEERN C=CC[NH2+]C1(C(=O)[O-])CCSCC1 ZINC000041732302 166396642 /nfs/dbraw/zinc/39/66/42/166396642.db2.gz YDNIUYWEFBFRRQ-UHFFFAOYSA-N 0 0 201.291 1.112 10 30 BDEERN C=C[C@@H](N[C@@H](C)c1ccc(C)o1)C(=O)OC ZINC000301048644 363382641 /nfs/dbraw/zinc/38/26/41/363382641.db2.gz QRBPOMRXWVJKGG-VHSXEESVSA-N 0 0 223.272 1.966 10 30 BDEERN N#Cc1cnn([C@@H]2CCCCC[C@@H]2O)c1N ZINC000054600515 181165749 /nfs/dbraw/zinc/16/57/49/181165749.db2.gz FWVSKZQDYXEOMU-ZJUUUORDSA-N 0 0 220.276 1.203 10 30 BDEERN N#Cc1nc(N[C@@H]2CCC[C@H]2O)ccc1[N+](=O)[O-] ZINC000302719646 181168569 /nfs/dbraw/zinc/16/85/69/181168569.db2.gz KSZPQPBVGQEOJU-GMSGAONNSA-N 0 0 248.242 1.187 10 30 BDEERN N#Cc1nc(N[C@H]2CCC[C@H]2O)ccc1[N+](=O)[O-] ZINC000302719647 181168822 /nfs/dbraw/zinc/16/88/22/181168822.db2.gz KSZPQPBVGQEOJU-OIBJUYFYSA-N 0 0 248.242 1.187 10 30 BDEERN N#Cc1ncccc1Cn1ccsc1=O ZINC000070914452 181170304 /nfs/dbraw/zinc/17/03/04/181170304.db2.gz GAGMYRIWZZROOT-UHFFFAOYSA-N 0 0 217.253 1.225 10 30 BDEERN N#Cc1csc(C2CCS(=O)(=O)CC2)n1 ZINC000259867840 181166176 /nfs/dbraw/zinc/16/61/76/181166176.db2.gz KPLMVMLCXNNFOM-UHFFFAOYSA-N 0 0 242.325 1.307 10 30 BDEERN N#Cc1nc(N[C@H]2CCC[C@H]2O)ccc1Cl ZINC000267196051 181168171 /nfs/dbraw/zinc/16/81/71/181168171.db2.gz IGKZOGTWGPUIDC-WCBMZHEXSA-N 0 0 237.690 1.932 10 30 BDEERN N#Cc1sc(N)nc1-c1cccnc1 ZINC000077297249 181178587 /nfs/dbraw/zinc/17/85/87/181178587.db2.gz MUVWTFIVYHAMNA-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN NC(N=O)Nc1cccc(C(F)(F)F)c1 ZINC000028020655 181179018 /nfs/dbraw/zinc/17/90/18/181179018.db2.gz IIWPKAKBFYUYMD-UHFFFAOYSA-N 0 0 219.166 1.630 10 30 BDEERN N/C(=N/O)C1(NC(=O)c2ccccc2)CCCC1 ZINC000040372112 181179513 /nfs/dbraw/zinc/17/95/13/181179513.db2.gz KVXJDHQWCHKCLU-UHFFFAOYSA-N 0 0 247.298 1.476 10 30 BDEERN NC(N=O)Nc1ccc(C(F)(F)F)cc1 ZINC000027427580 181180337 /nfs/dbraw/zinc/18/03/37/181180337.db2.gz VAFORDMCUSTFMZ-UHFFFAOYSA-N 0 0 219.166 1.630 10 30 BDEERN N/C(=N/O)c1cccc(NC(=O)NC2CC2)c1 ZINC000054457938 181180488 /nfs/dbraw/zinc/18/04/88/181180488.db2.gz NSSRXIUEMNOPEI-UHFFFAOYSA-N 0 0 234.259 1.065 10 30 BDEERN N/C(=N\O)c1cccc(OCC(F)(F)F)c1 ZINC000019519588 181180902 /nfs/dbraw/zinc/18/09/02/181180902.db2.gz OWRQVHPHYHUJTR-UHFFFAOYSA-N 0 0 234.177 1.722 10 30 BDEERN N/C(Cc1cc(Br)ccc1F)=N\O ZINC000019263950 181184258 /nfs/dbraw/zinc/18/42/58/181184258.db2.gz HOYIXAMYLUULNY-UHFFFAOYSA-N 0 0 247.067 1.877 10 30 BDEERN N/C(COc1ccc([N+](=O)[O-])cc1Cl)=N\O ZINC000037976556 181184275 /nfs/dbraw/zinc/18/42/75/181184275.db2.gz UBWRTABKOKTVRM-UHFFFAOYSA-N 0 0 245.622 1.373 10 30 BDEERN N/C(=N\O)c1cccnc1OC1CCC1 ZINC000050520596 181181753 /nfs/dbraw/zinc/18/17/53/181181753.db2.gz INBFUHLHIILRRK-UHFFFAOYSA-N 0 0 207.233 1.107 10 30 BDEERN N#CCC(=O)N1CCC(c2nccs2)CC1 ZINC000335852262 355596717 /nfs/dbraw/zinc/59/67/17/355596717.db2.gz VDGDGJVHDHCMGV-UHFFFAOYSA-N 0 0 235.312 1.763 10 30 BDEERN CCCCN(C(=O)C(=O)NCC#N)[C@@H](C)CC ZINC000042610288 168752524 /nfs/dbraw/zinc/75/25/24/168752524.db2.gz XBTQXBSQGHRXSY-JTQLQIEISA-N 0 0 239.319 1.053 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@@H]3CCC[C@@H]32)o1 ZINC000336033878 134059111 /nfs/dbraw/zinc/05/91/11/134059111.db2.gz LNARVEVMEJJIPI-WPRPVWTQSA-N 0 0 216.240 1.776 10 30 BDEERN CCOc1ccccc1C=NNC(N)=S ZINC000017424343 355890765 /nfs/dbraw/zinc/89/07/65/355890765.db2.gz LEUDDSAVHRMERK-UHFFFAOYSA-N 0 0 223.301 1.252 10 30 BDEERN CC(C)(C)[C@H](O)CNc1ccnc(C#N)n1 ZINC000324466201 356368733 /nfs/dbraw/zinc/36/87/33/356368733.db2.gz ZLFMLPLZYWPIHW-MRVPVSSYSA-N 0 0 220.276 1.167 10 30 BDEERN Cc1cc(N2CC[C@H](O)C2)c(C#N)c(C)n1 ZINC000087975107 356385392 /nfs/dbraw/zinc/38/53/92/356385392.db2.gz NVLGZZQMLYGLQF-JTQLQIEISA-N 0 0 217.272 1.141 10 30 BDEERN C=C(C)CNc1cn[nH]c(=O)c1Br ZINC000167627270 356430003 /nfs/dbraw/zinc/43/00/03/356430003.db2.gz ILNNVAKHQIHUSU-UHFFFAOYSA-N 0 0 244.092 1.520 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCc1ccon1 ZINC000088053374 356470342 /nfs/dbraw/zinc/47/03/42/356470342.db2.gz HZDNZLXUMNBEGW-GXSJLCMTSA-N 0 0 205.261 1.847 10 30 BDEERN C=C1CCCN(c2ncc(C=O)cn2)C1 ZINC000675064935 538491995 /nfs/dbraw/zinc/49/19/95/538491995.db2.gz XIZHCGDGYZKXGD-UHFFFAOYSA-N 0 0 203.245 1.446 10 30 BDEERN C[C@H](NC(=O)C#Cc1ccccc1)[C@H]1CCCO1 ZINC000020502730 134155334 /nfs/dbraw/zinc/15/53/34/134155334.db2.gz AZLIJMUIXRMREX-GXTWGEPZSA-N 0 0 243.306 1.722 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]1(C)Cc1ccccc1 ZINC000085658132 538544162 /nfs/dbraw/zinc/54/41/62/538544162.db2.gz XCHYDONJNPMRPC-STQMWFEESA-N 0 0 220.268 1.950 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCO[C@@H](C)C2 ZINC000220826380 538547864 /nfs/dbraw/zinc/54/78/64/538547864.db2.gz JRXVNKAHBZFJNP-DLOVCJGASA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCCOCC2 ZINC000086166087 538552779 /nfs/dbraw/zinc/55/27/79/538552779.db2.gz YZDUQRBYWVIJAH-RYUDHWBXSA-N 0 0 228.288 1.668 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)Cc1ccccc1 ZINC000084324056 538529113 /nfs/dbraw/zinc/52/91/13/538529113.db2.gz KAOKPKIBEYCJIC-JQWIXIFHSA-N 0 0 206.241 1.560 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@@]12COCC2(C)C ZINC000312968183 538572765 /nfs/dbraw/zinc/57/27/65/538572765.db2.gz IZGLXRGUFXOJMS-VXGBXAGGSA-N 0 0 228.288 1.380 10 30 BDEERN CCC(C#N)(CC)C(=O)NC[C@H]1CCC[C@H]1O ZINC000089170130 357044332 /nfs/dbraw/zinc/04/43/32/357044332.db2.gz XMYJYMHTNAWVDV-GHMZBOCLSA-N 0 0 238.331 1.594 10 30 BDEERN C[C@@H]1SC[C@H](/C(N)=N/O)S[C@H]1C ZINC000300026274 357172481 /nfs/dbraw/zinc/17/24/81/357172481.db2.gz IZXMHUKLNJPYLK-HCWXCVPCSA-N 0 0 206.336 1.358 10 30 BDEERN N#Cc1ncccc1N1CCn2ccnc2C1 ZINC000130002828 357127896 /nfs/dbraw/zinc/12/78/96/357127896.db2.gz VCGMHIFFVHQDJP-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000188667309 357572023 /nfs/dbraw/zinc/57/20/23/357572023.db2.gz XCNDXYVUERWQAB-UTUOFQBUSA-N 0 0 235.327 1.720 10 30 BDEERN C[C@@H]1C(=O)NCCCN1Cc1ccc(C#N)cc1 ZINC000189085607 357603945 /nfs/dbraw/zinc/60/39/45/357603945.db2.gz SDQTXQYKLQRXOH-LLVKDONJSA-N 0 0 243.310 1.269 10 30 BDEERN CC(C)(C)OC(=O)NC[C@H](C=O)C(F)(F)F ZINC000685948048 538889449 /nfs/dbraw/zinc/88/94/49/538889449.db2.gz VJFZVQPQHDLBKV-ZCFIWIBFSA-N 0 0 241.209 1.889 10 30 BDEERN C=C(C)CS(=O)(=O)NC[C@H]1CCCC[C@H]1O ZINC000189657095 357656149 /nfs/dbraw/zinc/65/61/49/357656149.db2.gz SYRIHGFYWJMGOS-GHMZBOCLSA-N 0 0 247.360 1.033 10 30 BDEERN N#CC1(C(=O)N[C@H]2CCC[C@H](O)C2)CCC1 ZINC000610484090 357952282 /nfs/dbraw/zinc/95/22/82/357952282.db2.gz VOTLOJPCOXFCLS-UWVGGRQHSA-N 0 0 222.288 1.100 10 30 BDEERN Cc1cccc2c1N(CC#N)C(=O)C2=O ZINC000035551564 357998743 /nfs/dbraw/zinc/99/87/43/357998743.db2.gz CFZHRMSXMAMWDE-UHFFFAOYSA-N 0 0 200.197 1.048 10 30 BDEERN CC[C@@H](C#N)NC(=O)c1c(C)cc(C)[nH]c1=O ZINC000270378470 535393126 /nfs/dbraw/zinc/39/31/26/535393126.db2.gz XRCYHHPZGBDHMZ-VIFPVBQESA-N 0 0 233.271 1.436 10 30 BDEERN C#CCOC[C@H]1O[C@H]1c1ccc(F)cc1 ZINC000584657033 358120714 /nfs/dbraw/zinc/12/07/14/358120714.db2.gz UZNNYIVMPKJHLF-NEPJUHHUSA-N 0 0 206.216 1.915 10 30 BDEERN O=C(NC[C@H]1CO1)OCc1ccccc1 ZINC000038673080 358183651 /nfs/dbraw/zinc/18/36/51/358183651.db2.gz BKRMSRFJLDEBMT-JTQLQIEISA-N 0 0 207.229 1.312 10 30 BDEERN CCOC(=O)CN(O)C(=O)c1ccccc1 ZINC000225316671 358240227 /nfs/dbraw/zinc/24/02/27/358240227.db2.gz DNWBQODLHRHKOK-UHFFFAOYSA-N 0 0 223.228 1.081 10 30 BDEERN C=C(C#C/C=C\COC(C)=O)C(C)(C)O ZINC000584611967 358275655 /nfs/dbraw/zinc/27/56/55/358275655.db2.gz UKHFJFQGADMBSB-ALCCZGGFSA-N 0 0 208.257 1.436 10 30 BDEERN CO/N=C(\C)c1ccc(OC[C@H]2CO2)cc1 ZINC000584613305 358277325 /nfs/dbraw/zinc/27/73/25/358277325.db2.gz DSYTWOVFJAHXRL-OQZOHAQUSA-N 0 0 221.256 1.835 10 30 BDEERN C=C1C(=O)N(c2ccc(Cl)cc2)CC[C@@H]1O ZINC000584613339 358277636 /nfs/dbraw/zinc/27/76/36/358277636.db2.gz CVSXVZFXAJUSOG-NSHDSACASA-N 0 0 237.686 1.994 10 30 BDEERN C=C[C@H](O)c1ccc(OCOC)c(OC)c1 ZINC000584613376 358277655 /nfs/dbraw/zinc/27/76/55/358277655.db2.gz MQXIDQTZHHKQBJ-JTQLQIEISA-N 0 0 224.256 1.897 10 30 BDEERN C=C(C)C[C@H](C(=O)OCC)N(OC)C(C)=O ZINC000584602893 358260679 /nfs/dbraw/zinc/26/06/79/358260679.db2.gz AMOIHKVUQZIOSM-SNVBAGLBSA-N 0 0 229.276 1.294 10 30 BDEERN C/C(=C\I)CC#CCO ZINC000584609959 358272071 /nfs/dbraw/zinc/27/20/71/358272071.db2.gz ARNBSTOUSVMBJP-VOTSOKGWSA-N 0 0 236.052 1.711 10 30 BDEERN C=C(C)CN(C(C)=O)[S@@](=O)C(C)(C)C ZINC000584610728 358273878 /nfs/dbraw/zinc/27/38/78/358273878.db2.gz YEMFLGOOSJVKNO-AWEZNQCLSA-N 0 0 217.334 1.873 10 30 BDEERN CCOC(=O)[C@H](Cc1ccc(F)cc1)[N+](=O)[O-] ZINC000584630016 358298984 /nfs/dbraw/zinc/29/89/84/358298984.db2.gz XJNAFBFYWIGVOI-JTQLQIEISA-N 0 0 241.218 1.577 10 30 BDEERN CCOC(=O)[C@@H](Cc1ccc(F)cc1)[N+](=O)[O-] ZINC000584630017 358299083 /nfs/dbraw/zinc/29/90/83/358299083.db2.gz XJNAFBFYWIGVOI-SNVBAGLBSA-N 0 0 241.218 1.577 10 30 BDEERN CC(C)C(=O)[C@H](O)c1cccc(C#N)c1 ZINC000584630362 358299719 /nfs/dbraw/zinc/29/97/19/358299719.db2.gz ZJBKOPGTRQTWNF-GFCCVEGCSA-N 0 0 203.241 1.817 10 30 BDEERN CCC#C[C@H](C)C(C(=O)OCC)C(=O)OCC ZINC000584651462 358306370 /nfs/dbraw/zinc/30/63/70/358306370.db2.gz WMKBUUPKXVOYMA-JTQLQIEISA-N 0 0 240.299 1.778 10 30 BDEERN CCOC(=O)[C@H](C#N)C1CN(C(C)(C)C)C1 ZINC000584656955 358308533 /nfs/dbraw/zinc/30/85/33/358308533.db2.gz WKEHJYULIKMBSY-SNVBAGLBSA-N 0 0 224.304 1.420 10 30 BDEERN C=CCN(C/C=N\O)C(=O)OC(C)(C)C ZINC000584646991 358331662 /nfs/dbraw/zinc/33/16/62/358331662.db2.gz MDVXOUIWLHMVII-WDZFZDKYSA-N 0 0 214.265 1.870 10 30 BDEERN COc1cc(C#N)c([N+](=O)[O-])c(F)c1OC ZINC000584647283 358331856 /nfs/dbraw/zinc/33/18/56/358331856.db2.gz VZTGWBQJZLORBI-UHFFFAOYSA-N 0 0 226.163 1.623 10 30 BDEERN C=CCCCONC(=O)C[C@H](O)C(=C)C ZINC000584632734 358316306 /nfs/dbraw/zinc/31/63/06/358316306.db2.gz VOOLKIDKBQECHY-JTQLQIEISA-N 0 0 213.277 1.328 10 30 BDEERN O=C1CC[C@@H](OCC#CCl)CCO1 ZINC000584637005 358322361 /nfs/dbraw/zinc/32/23/61/358322361.db2.gz FDTQBLNJOBWVKN-MRVPVSSYSA-N 0 0 202.637 1.298 10 30 BDEERN C#CC(C)(C)N1C[C@@H](CO)O[C@@H]1c1ccccc1 ZINC000584638463 358324023 /nfs/dbraw/zinc/32/40/23/358324023.db2.gz ABRZHKOOCNJATL-UONOGXRCSA-N 0 0 245.322 1.790 10 30 BDEERN C#CCN1C[C@@H](CO)O[C@@H]1c1ccccc1 ZINC000584638710 358324442 /nfs/dbraw/zinc/32/44/42/358324442.db2.gz UCDQITSRRBSTJG-QWHCGFSZSA-N 0 0 217.268 1.012 10 30 BDEERN N#Cc1cccn2c3ccccc3c(=O)nc12 ZINC000584639827 358325800 /nfs/dbraw/zinc/32/58/00/358325800.db2.gz CGBBCLPBSWGUHU-UHFFFAOYSA-N 0 0 221.219 1.719 10 30 BDEERN C=C[C@@H](OC(=O)OC)O[P@](C)(=O)OC ZINC000231481704 358419687 /nfs/dbraw/zinc/41/96/87/358419687.db2.gz RYYLVFKGXCASOQ-DXRPGJJCSA-N 0 0 224.149 1.767 10 30 BDEERN C=CCNC(=O)[C@H](C)NC(=O)Nc1ccccc1 ZINC000045479881 358562429 /nfs/dbraw/zinc/56/24/29/358562429.db2.gz WNBRMVZSDGTAHE-JTQLQIEISA-N 0 0 247.298 1.499 10 30 BDEERN N#CCc1csc(C[C@H]2CCOC2)n1 ZINC000169077076 358534717 /nfs/dbraw/zinc/53/47/17/358534717.db2.gz SWAIPGBCDWRRCS-MRVPVSSYSA-N 0 0 208.286 1.788 10 30 BDEERN C=CC[C@H](OCC(=O)N(C)OC)c1ccoc1 ZINC000214217020 358769174 /nfs/dbraw/zinc/76/91/74/358769174.db2.gz RKUDMGYHVLERCQ-NSHDSACASA-N 0 0 239.271 1.933 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000136191478 358867921 /nfs/dbraw/zinc/86/79/21/358867921.db2.gz OZSHBQPIOBGGTN-JFGNBEQYSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@@H]1CC[C@@H](C)N(C(=O)C#CBr)C1 ZINC000306203235 359292041 /nfs/dbraw/zinc/29/20/41/359292041.db2.gz XKAXGXZRRIGKBY-RKDXNWHRSA-N 0 0 244.132 1.989 10 30 BDEERN O=C(C#Cc1ccccc1)CC1OCCO1 ZINC000306244433 359427525 /nfs/dbraw/zinc/42/75/25/359427525.db2.gz ATHZRUJIRKJTQK-UHFFFAOYSA-N 0 0 216.236 1.370 10 30 BDEERN N#Cc1cc(F)c(NN)cc1Br ZINC000306251917 359465433 /nfs/dbraw/zinc/46/54/33/359465433.db2.gz LSXLSLWIOREIJQ-UHFFFAOYSA-N 0 0 230.040 1.745 10 30 BDEERN O=C(C#CBr)N[C@@H]1CC=CCC1 ZINC000306272019 359503682 /nfs/dbraw/zinc/50/36/82/359503682.db2.gz WRCACQTVOANJQZ-MRVPVSSYSA-N 0 0 228.089 1.567 10 30 BDEERN CO/N=C/c1ccnc(Br)c1N ZINC000306262205 359482743 /nfs/dbraw/zinc/48/27/43/359482743.db2.gz XCLMMAPYOQFTAV-NYYWCZLTSA-N 0 0 230.065 1.407 10 30 BDEERN C#CCNC1=NC(=O)[C@H](c2ccccc2C)O1 ZINC000006071954 359663942 /nfs/dbraw/zinc/66/39/42/359663942.db2.gz VZHPEDPLXFLTJL-NSHDSACASA-N 0 0 228.251 1.172 10 30 BDEERN N#Cc1ccc(OCCO)c(Br)c1 ZINC000169189788 359700824 /nfs/dbraw/zinc/70/08/24/359700824.db2.gz NJWBKRXFWNVVOO-UHFFFAOYSA-N 0 0 242.072 1.692 10 30 BDEERN CC#CCC[C@H](O)[C@H]1CSCCO1 ZINC000161025555 359785460 /nfs/dbraw/zinc/78/54/60/359785460.db2.gz QJAUDYJXFSNHFX-VHSXEESVSA-N 0 0 200.303 1.283 10 30 BDEERN CC#CCn1ccnc1I ZINC000306395710 359762193 /nfs/dbraw/zinc/76/21/93/359762193.db2.gz QKXDZTDKCSFTQU-UHFFFAOYSA-N 0 0 246.051 1.511 10 30 BDEERN O=C(C#CBr)NC[C@H]1CCCCO1 ZINC000306411696 359820817 /nfs/dbraw/zinc/82/08/17/359820817.db2.gz OHIUJRCUBFVBRN-MRVPVSSYSA-N 0 0 246.104 1.028 10 30 BDEERN CSc1nsc(NC2=NCCC2)n1 ZINC000306421740 359869674 /nfs/dbraw/zinc/86/96/74/359869674.db2.gz DEGSQLUXQPUKQG-UHFFFAOYSA-N 0 0 214.319 1.673 10 30 BDEERN N/C(=N/O)[C@@H]1CCCCN1Cc1nccs1 ZINC000087377446 359909193 /nfs/dbraw/zinc/90/91/93/359909193.db2.gz YCSKGRWXKMYHLG-QMMMGPOBSA-N 0 0 240.332 1.244 10 30 BDEERN CC[C@@H](S)C(=O)NN1CCCCC1 ZINC000306433286 359940388 /nfs/dbraw/zinc/94/03/88/359940388.db2.gz WLLFGTBFQXVPEO-MRVPVSSYSA-N 0 0 202.323 1.212 10 30 BDEERN Cn1ncc(C[C@@]2(C#N)CCCS2)n1 ZINC000306488324 360167436 /nfs/dbraw/zinc/16/74/36/360167436.db2.gz KERCLXDJUZAPJX-SECBINFHSA-N 0 0 208.290 1.147 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)NC1CCCC1 ZINC000094890692 360325177 /nfs/dbraw/zinc/32/51/77/360325177.db2.gz RQMBZNSHZGSDPO-KOLCDFICSA-N 0 0 221.304 1.920 10 30 BDEERN N/N=C/c1cccc(Br)n1 ZINC000306509762 360327482 /nfs/dbraw/zinc/32/74/82/360327482.db2.gz JROOVCBWJYQQRE-RUDMXATFSA-N 0 0 200.039 1.137 10 30 BDEERN CC#CCNC(=O)c1cc(Cl)ns1 ZINC000306522379 360362627 /nfs/dbraw/zinc/36/26/27/360362627.db2.gz LRFFXJPSTBWHQQ-UHFFFAOYSA-N 0 0 214.677 1.550 10 30 BDEERN C[C@@H](S)C(=O)N1CCSC[C@@H](C)C1 ZINC000306561972 360437740 /nfs/dbraw/zinc/43/77/40/360437740.db2.gz TYMFATMOIFVDKZ-JGVFFNPUSA-N 0 0 219.375 1.516 10 30 BDEERN O=C(C1=COCC1)[C@H]1CSCCS1 ZINC000306558782 360433122 /nfs/dbraw/zinc/43/31/22/360433122.db2.gz PVEZCFVDUIAFQS-MRVPVSSYSA-N 0 0 216.327 1.708 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CS[C@H](C)C1 ZINC000306587187 360493135 /nfs/dbraw/zinc/49/31/35/360493135.db2.gz RZENNPAHQVFLIV-FSDSQADBSA-N 0 0 205.348 1.315 10 30 BDEERN CN(O)C(=O)c1c(F)ccc(N)c1F ZINC000306589390 360494234 /nfs/dbraw/zinc/49/42/34/360494234.db2.gz UIJDFKQGISCVAV-UHFFFAOYSA-N 0 0 202.160 1.008 10 30 BDEERN C[C@@H]1COCC[C@]1(Br)C#N ZINC000300827624 360524568 /nfs/dbraw/zinc/52/45/68/360524568.db2.gz BZUXHWJLUDEZIR-RQJHMYQMSA-N 0 0 204.067 1.700 10 30 BDEERN CC(C)(C)OC(=O)N1[C@@H](C#N)CC[C@@H]1CO ZINC000238149417 360625941 /nfs/dbraw/zinc/62/59/41/360625941.db2.gz NROXSNCISGVFSD-RKDXNWHRSA-N 0 0 226.276 1.270 10 30 BDEERN CCOC(=O)Cc1cc(O)cc(C#N)c1 ZINC000238258478 360762590 /nfs/dbraw/zinc/76/25/90/360762590.db2.gz GDFYRXZNFOBVIE-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN COC(=O)c1cc(C)c(C#N)cc1OC ZINC000238348811 360909875 /nfs/dbraw/zinc/90/98/75/360909875.db2.gz IPLRLXVWIASNJD-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN C=C(C[N@H+]1C[C@@H](C)OC(C)(C)C1)C(=O)[O-] ZINC000069907896 361001220 /nfs/dbraw/zinc/00/12/20/361001220.db2.gz KIBHULOCZMBDGW-SECBINFHSA-N 0 0 213.277 1.127 10 30 BDEERN N#Cc1cc(NN)ccc1Br ZINC000238580427 361157284 /nfs/dbraw/zinc/15/72/84/361157284.db2.gz FWNUOJYWPFQCGF-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN N#Cc1c(N)nccc1OC(F)(F)F ZINC000238699457 361179994 /nfs/dbraw/zinc/17/99/94/361179994.db2.gz JFGVJLCJRUGGJB-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#CCc1ccnc(N)c1OC(F)(F)F ZINC000238698784 361180341 /nfs/dbraw/zinc/18/03/41/361180341.db2.gz YKAJLBMCZMYIDD-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N/C(CNc1ccc(Cl)c(F)c1)=N\O ZINC000070608565 361610732 /nfs/dbraw/zinc/61/07/32/361610732.db2.gz URRCDLUFGFAPEV-UHFFFAOYSA-N 0 0 217.631 1.637 10 30 BDEERN C[C@H](CO)Sc1cc(C#N)ccc1N ZINC000130645081 363871594 /nfs/dbraw/zinc/87/15/94/363871594.db2.gz UCYHXWGYAQEHHO-SSDOTTSWSA-N 0 0 208.286 1.613 10 30 BDEERN CCOC(=O)[C@H]1O[C@]1(C)C(C)(C)OC ZINC000300892203 541309692 /nfs/dbraw/zinc/30/96/92/541309692.db2.gz BLVREJMKKRRCCA-XCBNKYQSSA-N 0 0 202.250 1.132 10 30 BDEERN CCOC(=O)[C@H]1O[C@@]1(C)C(C)(C)OC ZINC000300892197 541309736 /nfs/dbraw/zinc/30/97/36/541309736.db2.gz BLVREJMKKRRCCA-GMSGAONNSA-N 0 0 202.250 1.132 10 30 BDEERN CC[C@]1([C@H]2CCOC2)O[C@@]1(C)C(=O)OC ZINC000308795639 541327627 /nfs/dbraw/zinc/32/76/27/541327627.db2.gz KDGQDMABSNTVAW-INTQDDNPSA-N 0 0 214.261 1.134 10 30 BDEERN COc1ccc(OC)c(C#CCCO)c1 ZINC000037470669 364055610 /nfs/dbraw/zinc/05/56/10/364055610.db2.gz BSSCHKDXUWRKTG-UHFFFAOYSA-N 0 0 206.241 1.438 10 30 BDEERN CCC[C@H]1CC(=NNC(N)=S)CCO1 ZINC000252664824 364756102 /nfs/dbraw/zinc/75/61/02/364756102.db2.gz PWLYNJCGZMAQNR-QMMMGPOBSA-N 0 0 215.322 1.155 10 30 BDEERN CC(=O)C#Cc1ccccc1CCNC(C)=O ZINC000114081791 368341391 /nfs/dbraw/zinc/34/13/91/368341391.db2.gz JEBQBIRSNGOWRR-UHFFFAOYSA-N 0 0 229.279 1.306 10 30 BDEERN CC(C)(C)OC(=O)CNc1cc(C#N)ccn1 ZINC000116944976 368343204 /nfs/dbraw/zinc/34/32/04/368343204.db2.gz UWWHUVNRZUPIKE-UHFFFAOYSA-N 0 0 233.271 1.707 10 30 BDEERN CC#Cc1cccc(C2=NCC(=O)C(=O)N2)c1 ZINC000147606440 368351334 /nfs/dbraw/zinc/35/13/34/368351334.db2.gz ROLMGZVLISWIOL-UHFFFAOYSA-N 0 0 226.235 1.514 10 30 BDEERN N#Cc1c(N)[n-]c2ccc([N+](=O)[O-])cc2c1=O ZINC000114884064 368386339 /nfs/dbraw/zinc/38/63/39/368386339.db2.gz VHPJZNRJWCOBFW-UHFFFAOYSA-N 0 0 230.183 1.302 10 30 BDEERN COS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000032134901 368417687 /nfs/dbraw/zinc/41/76/87/368417687.db2.gz PIZJIRRXGXBJAU-LDYMZIIASA-N 0 0 246.328 1.358 10 30 BDEERN COC(=O)c1cccc(C(C)C)c1C#CCO ZINC000039120662 368408912 /nfs/dbraw/zinc/40/89/12/368408912.db2.gz LOLJQOYITJYRAJ-UHFFFAOYSA-N 0 0 232.279 1.940 10 30 BDEERN CN(C)C(=O)Cn1cc(C#C[Si](C)(C)C)cn1 ZINC000203793367 368473614 /nfs/dbraw/zinc/47/36/14/368473614.db2.gz KDRCEGUINBDDSC-UHFFFAOYSA-N 0 0 249.390 1.200 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@H]([C@H]2CO2)C1 ZINC000114932360 368962113 /nfs/dbraw/zinc/96/21/13/368962113.db2.gz KIGMWLYFCCZZGH-DTWKUNHWSA-N 0 0 213.277 1.642 10 30 BDEERN O=C[C@@H]1CCCN(Cc2nnsc2Cl)C1 ZINC000054218614 369061235 /nfs/dbraw/zinc/06/12/35/369061235.db2.gz GHWWHYVBZBNZEM-SSDOTTSWSA-N 0 0 245.735 1.602 10 30 BDEERN Cc1cc(CN2CCCC[C@H]2C=O)no1 ZINC000054238035 369061511 /nfs/dbraw/zinc/06/15/11/369061511.db2.gz NQYQEPZAJYCMOD-NSHDSACASA-N 0 0 208.261 1.536 10 30 BDEERN N#CC[C@H](c1ccccc1)N1CCOCC1 ZINC000055019897 369120728 /nfs/dbraw/zinc/12/07/28/369120728.db2.gz BQFLXQKHKBZMKR-CYBMUJFWSA-N 0 0 216.284 1.974 10 30 BDEERN C[C@@H]1CN(C(=O)c2ccc(C#N)cn2)C[C@@H](C)O1 ZINC000107533199 369351605 /nfs/dbraw/zinc/35/16/05/369351605.db2.gz GXGQABYKLLAOPV-NXEZZACHSA-N 0 0 245.282 1.203 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250653913 369569932 /nfs/dbraw/zinc/56/99/32/369569932.db2.gz NETABEMBYWZELI-HHHUOAJASA-N 0 0 218.300 1.841 10 30 BDEERN N#Cc1cnn(-c2ncccc2Cl)c1 ZINC000215238165 370170767 /nfs/dbraw/zinc/17/07/67/370170767.db2.gz BAVIAHFSMYYAGP-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN N#C[C@@H](c1cncs1)N1CCOCC1 ZINC000161577902 370438822 /nfs/dbraw/zinc/43/88/22/370438822.db2.gz FEAXILSZKGDXSF-QMMMGPOBSA-N 0 0 209.274 1.040 10 30 BDEERN C#CC[C@H](NN)c1ccc(Cl)s1 ZINC000126654391 371542423 /nfs/dbraw/zinc/54/24/23/371542423.db2.gz YNDJCHOJYCOAEH-LURJTMIESA-N 0 0 200.694 1.929 10 30 BDEERN C#C[C@H](CC)Nc1ncnc(Cl)c1N ZINC000230024583 371636653 /nfs/dbraw/zinc/63/66/53/371636653.db2.gz KMIUSQAKXATRQH-ZCFIWIBFSA-N 0 0 210.668 1.536 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@@]1(C)CCCS1 ZINC000131648671 371640516 /nfs/dbraw/zinc/64/05/16/371640516.db2.gz BZSALWAWRBZCKU-MWLCHTKSSA-N 0 0 211.330 1.800 10 30 BDEERN c1ccc([C@H]2CC[N@@H+](C[C@H]3CO3)C2)cc1 ZINC000227086266 371781872 /nfs/dbraw/zinc/78/18/72/371781872.db2.gz BIHCBMOLOMBQJU-STQMWFEESA-N 0 0 203.285 1.875 10 30 BDEERN N#Cc1cc(Br)cc2c1NC(=O)C2 ZINC000216962075 371859654 /nfs/dbraw/zinc/85/96/54/371859654.db2.gz WOOONLTZIWOQPN-UHFFFAOYSA-N 0 0 237.056 1.815 10 30 BDEERN N#Cc1cc(Br)ccc1-n1cnnc1 ZINC000132729614 371907063 /nfs/dbraw/zinc/90/70/63/371907063.db2.gz HALIMNRRLSVMBV-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@H](N)C#N ZINC000230952646 371979928 /nfs/dbraw/zinc/97/99/28/371979928.db2.gz VVKCPDBEJNICPM-VHSXEESVSA-N 0 0 241.335 1.634 10 30 BDEERN CC[C@@H]1SCCS[C@H]1/C(N)=N/O ZINC000228060649 371982623 /nfs/dbraw/zinc/98/26/23/371982623.db2.gz TVTRYISVKYAXPD-NTSWFWBYSA-N 0 0 206.336 1.360 10 30 BDEERN N/C(=N/O)c1cc(Br)ccc1CO ZINC000306388904 372015683 /nfs/dbraw/zinc/01/56/83/372015683.db2.gz VKUIRFOOWWCBQX-UHFFFAOYSA-N 0 0 245.076 1.036 10 30 BDEERN N#Cc1ncccc1NCC[C@@H]1CCCO1 ZINC000133440022 372048929 /nfs/dbraw/zinc/04/89/29/372048929.db2.gz QAFDBFSIQVWXBV-JTQLQIEISA-N 0 0 217.272 1.934 10 30 BDEERN O=C(C#CBr)NCCC1CCC1 ZINC000306297394 372008192 /nfs/dbraw/zinc/00/81/92/372008192.db2.gz CMNFYICXVYZKSH-UHFFFAOYSA-N 0 0 230.105 1.649 10 30 BDEERN C#C[C@H](NC)c1ncccc1Br ZINC000133234148 372010395 /nfs/dbraw/zinc/01/03/95/372010395.db2.gz MKELXWXZXJEFFP-QMMMGPOBSA-N 0 0 225.089 1.738 10 30 BDEERN CS[C@@H]1CCC[C@@H]1NC(=O)[C@@H](C)C#N ZINC000231677949 372070218 /nfs/dbraw/zinc/07/02/18/372070218.db2.gz PKMYKNYLCPFBGK-XHNCKOQMSA-N 0 0 212.318 1.546 10 30 BDEERN CCN(CC)C(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000228807315 372081520 /nfs/dbraw/zinc/08/15/20/372081520.db2.gz OEEAANNGXKXWOD-VXGBXAGGSA-N 0 0 237.347 1.527 10 30 BDEERN C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)CS)C1 ZINC000229540389 372160910 /nfs/dbraw/zinc/16/09/10/372160910.db2.gz VGBPTBIKOUUSNS-IWSPIJDZSA-N 0 0 201.335 1.809 10 30 BDEERN C#CCNc1cnn(Cc2ccccc2)c1 ZINC000068990999 373103585 /nfs/dbraw/zinc/10/35/85/373103585.db2.gz UZGSZXTWCNNWCC-UHFFFAOYSA-N 0 0 211.268 1.977 10 30 BDEERN O=C(N[C@H]1CCCCN(O)C1=O)c1ccccc1 ZINC000045796561 182327907 /nfs/dbraw/zinc/32/79/07/182327907.db2.gz NKUQTJWWRAZBCN-NSHDSACASA-N 0 0 248.282 1.187 10 30 BDEERN O=C(Nc1cccc(C#CCO)c1)c1ccc[nH]1 ZINC000037548658 182366354 /nfs/dbraw/zinc/36/63/54/182366354.db2.gz HSFFILYWPIFXHP-UHFFFAOYSA-N 0 0 240.262 1.611 10 30 BDEERN O=CC1CCN(Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000054239280 182850690 /nfs/dbraw/zinc/85/06/90/182850690.db2.gz ZFQCBWBGVNFYQT-UHFFFAOYSA-N 0 0 238.243 1.599 10 30 BDEERN O=C[C@@H]1NCCc2c(F)c(Cl)ccc21 ZINC000075708175 182856396 /nfs/dbraw/zinc/85/63/96/182856396.db2.gz XQZOEVWMWQPXQR-VIFPVBQESA-N 0 0 213.639 1.865 10 30 BDEERN O=c1ccccn1Cc1ccccc1C#CCO ZINC000049618904 183002939 /nfs/dbraw/zinc/00/29/39/183002939.db2.gz VTHYDDFKIRKYDN-UHFFFAOYSA-N 0 0 239.274 1.240 10 30 BDEERN OCC#Cc1cc(F)ccc1Cn1ccnc1 ZINC000049619023 183032140 /nfs/dbraw/zinc/03/21/40/183032140.db2.gz JTDBKXAHTDYYTE-UHFFFAOYSA-N 0 0 230.242 1.414 10 30 BDEERN OCC#Cc1ccc(OC[C@H]2CCCO2)cc1 ZINC000037543854 183032229 /nfs/dbraw/zinc/03/22/29/183032229.db2.gz YTRPMRKTDQZNFR-CQSZACIVSA-N 0 0 232.279 1.588 10 30 BDEERN CCCCc1ccc(C#N)c(SCC(N)=O)n1 ZINC000013228395 169019110 /nfs/dbraw/zinc/01/91/10/169019110.db2.gz WMXVLAWBNXYLMY-UHFFFAOYSA-N 0 0 249.339 1.873 10 30 BDEERN CCCN(C)C(=O)c1ccc(C#CCCO)cc1 ZINC000037568333 169061154 /nfs/dbraw/zinc/06/11/54/169061154.db2.gz WNMBYCHUHXHOSC-UHFFFAOYSA-N 0 0 245.322 1.903 10 30 BDEERN CCCN(CC#N)C(=O)c1ccc(O)cc1 ZINC000045092345 169091332 /nfs/dbraw/zinc/09/13/32/169091332.db2.gz FMMJRPRMOWOZSZ-UHFFFAOYSA-N 0 0 218.256 1.768 10 30 BDEERN CCC[C@@H](C#N)C(=O)NCc1ccco1 ZINC000044808734 169342543 /nfs/dbraw/zinc/34/25/43/169342543.db2.gz NRLOSDQJSZXWLT-VIFPVBQESA-N 0 0 206.245 1.836 10 30 BDEERN C#CC#CC[C@@H](O)[C@H](O)CCCCCC=C ZINC000014722471 532983491 /nfs/dbraw/zinc/98/34/91/532983491.db2.gz WOVGAQBKTGZPTO-ZIAGYGMSSA-N 0 0 220.312 1.871 10 30 endogenous,in-man BDEERN COc1cc(C#N)cc(CC#N)c1[N+](=O)[O-] ZINC000575647843 383852372 /nfs/dbraw/zinc/85/23/72/383852372.db2.gz MWADRFKFPJXPLF-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN CC(C)[C@@H](NC(=O)OC(C)(C)C)/C(N)=N/O ZINC000068583799 383999355 /nfs/dbraw/zinc/99/93/55/383999355.db2.gz FOCOPBKUZMDGDR-SSDOTTSWSA-N 0 0 231.296 1.282 10 30 BDEERN CC1(C)C=C(COS(C)(=O)=O)C(C)(C)N1O ZINC000002509793 383969047 /nfs/dbraw/zinc/96/90/47/383969047.db2.gz YYNNFZBBVIOTSP-UHFFFAOYSA-N 0 0 249.332 1.151 10 30 in-vitro BDEERN COc1ccc(F)c(CC#N)c1[N+](=O)[O-] ZINC000259847503 384052411 /nfs/dbraw/zinc/05/24/11/384052411.db2.gz NGSBXTRQOULRHL-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN CC[C@@H](C#N)[S@](=O)c1ccncc1N ZINC000050477853 384055845 /nfs/dbraw/zinc/05/58/45/384055845.db2.gz IQQLOSAXHBGAJG-JKYUHCHBSA-N 0 0 209.274 1.074 10 30 BDEERN CN[C@H](C#N)Cn1nc(C)c(Cl)c1C ZINC000050588003 384099102 /nfs/dbraw/zinc/09/91/02/384099102.db2.gz XACICNYKWGOLHT-MRVPVSSYSA-N 0 0 212.684 1.265 10 30 BDEERN CSC(=N)Nc1cccc2cnn(C)c21 ZINC000039110284 384107027 /nfs/dbraw/zinc/10/70/27/384107027.db2.gz XQEQEYDXBVXOKC-UHFFFAOYSA-N 0 0 220.301 1.883 10 30 BDEERN C#CCCCNC(=O)N[C@H]1COc2ccccc21 ZINC000174441331 533039871 /nfs/dbraw/zinc/03/98/71/533039871.db2.gz VWPGJDKUIWWHPI-LBPRGKRZSA-N 0 0 244.294 1.833 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)N(C)C[C@H](C)C#N ZINC000408393025 384184577 /nfs/dbraw/zinc/18/45/77/384184577.db2.gz DRGRSNYNTRXYIQ-UTUOFQBUSA-N 0 0 238.331 1.666 10 30 BDEERN CN(C[C@H]1CCCC[C@@H]1O)c1nccc(C#N)n1 ZINC000295030684 384230617 /nfs/dbraw/zinc/23/06/17/384230617.db2.gz NBIHEOLZJMLFGY-PWSUYJOCSA-N 0 0 246.314 1.336 10 30 BDEERN C[C@H]1C[C@@H](O)CN(c2cccc(F)c2C#N)C1 ZINC000335235683 384262703 /nfs/dbraw/zinc/26/27/03/384262703.db2.gz FUUIFGBBCNYRFQ-VHSXEESVSA-N 0 0 234.274 1.904 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(C#N)cc1 ZINC000134260807 384343724 /nfs/dbraw/zinc/34/37/24/384343724.db2.gz VFEYYOZRBHVNLN-CABZTGNLSA-N 0 0 230.267 1.465 10 30 BDEERN Cc1ccnc(N[C@H]2CCO[C@H]2C)c1C#N ZINC000134558747 384355052 /nfs/dbraw/zinc/35/50/52/384355052.db2.gz AHLIVGSWNYPBET-ONGXEEELSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1ccnc(N[C@@H]2CCO[C@H]2C)c1C#N ZINC000134558727 384356883 /nfs/dbraw/zinc/35/68/83/384356883.db2.gz AHLIVGSWNYPBET-GXSJLCMTSA-N 0 0 217.272 1.851 10 30 BDEERN C[C@H](O)CN(CC#N)C(=O)OC(C)(C)C ZINC000095348200 384371204 /nfs/dbraw/zinc/37/12/04/384371204.db2.gz PEWOHDZJAIBOPH-QMMMGPOBSA-N 0 0 214.265 1.128 10 30 BDEERN C=CCN1c2cc(N)ccc2OCC1=O ZINC000011569025 384461226 /nfs/dbraw/zinc/46/12/26/384461226.db2.gz UHRPNSRHLHPYLW-UHFFFAOYSA-N 0 0 204.229 1.180 10 30 BDEERN C=CCN1c2cc(N)ccc2O[C@@H](C)C1=O ZINC000011568952 384461791 /nfs/dbraw/zinc/46/17/91/384461791.db2.gz DRQUBJQLQIWOMK-QMMMGPOBSA-N 0 0 218.256 1.569 10 30 BDEERN COC(=O)Cc1cc(C#N)c(OC)c(OC)c1 ZINC000260449156 384513724 /nfs/dbraw/zinc/51/37/24/384513724.db2.gz RIUPUEWJSBCFKI-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN C=CCSCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000151047169 384537034 /nfs/dbraw/zinc/53/70/34/384537034.db2.gz KTWDJLCOLSOAMK-ZJUUUORDSA-N 0 0 229.345 1.589 10 30 BDEERN CO[C@H]1C[C@@H](CO)[N@H+](CCC(C)(C)C#N)C1 ZINC000309786460 384609274 /nfs/dbraw/zinc/60/92/74/384609274.db2.gz SRUNWICONWDWFE-QWRGUYRKSA-N 0 0 226.320 1.008 10 30 BDEERN COC(=O)C[C@H]1CC2=C(CCCC2=O)O1 ZINC000082162623 384648527 /nfs/dbraw/zinc/64/85/27/384648527.db2.gz YWGVUHJPXUUYOE-SSDOTTSWSA-N 0 0 210.229 1.346 10 30 BDEERN Cc1c(C#N)c(N(C)C)nc(N(C)C)c1C=O ZINC000098180792 384733635 /nfs/dbraw/zinc/73/36/35/384733635.db2.gz NROFSKZJMSVNJA-UHFFFAOYSA-N 0 0 232.287 1.206 10 30 BDEERN N#Cc1cccc(N2CC[N@@H+]3CCCC[C@@H]3C2)n1 ZINC000083798733 384798253 /nfs/dbraw/zinc/79/82/53/384798253.db2.gz WEPAHVDNDLQKEH-CYBMUJFWSA-N 0 0 242.326 1.628 10 30 BDEERN C[C@]1(CNc2nccc(C#N)n2)CCCC[C@@H]1O ZINC000297528224 384808874 /nfs/dbraw/zinc/80/88/74/384808874.db2.gz PAWKONSXEDODES-WCQYABFASA-N 0 0 246.314 1.701 10 30 BDEERN COc1cc(N)c(CC#N)c([N+](=O)[O-])c1 ZINC000575716227 384871736 /nfs/dbraw/zinc/87/17/36/384871736.db2.gz BXOYCVZBGXKRKU-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCc1cc(CC#N)c([N+](=O)[O-])cc1N ZINC000575717860 384887488 /nfs/dbraw/zinc/88/74/88/384887488.db2.gz CDHVPLFNIJJXSF-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN C=CC[C@@H](CO)Nc1nccc(C)c1[N+](=O)[O-] ZINC000302138772 384957383 /nfs/dbraw/zinc/95/73/83/384957383.db2.gz NUAXHQZNXNBLAB-VIFPVBQESA-N 0 0 237.259 1.647 10 30 BDEERN N#CCNc1nc2sccn2c1[N+](=O)[O-] ZINC000302319912 384983041 /nfs/dbraw/zinc/98/30/41/384983041.db2.gz QZYCYBYHIPAQQZ-UHFFFAOYSA-N 0 0 223.217 1.239 10 30 BDEERN Cn1cc(Nc2ccc([N+](=O)[O-])c(C#N)n2)cn1 ZINC000236113246 385029076 /nfs/dbraw/zinc/02/90/76/385029076.db2.gz ARLKQRQCZQHPKS-UHFFFAOYSA-N 0 0 244.214 1.339 10 30 BDEERN C=C(Cl)CN1CCO[C@H]2CCC[C@H]21 ZINC000306634134 385133955 /nfs/dbraw/zinc/13/39/55/385133955.db2.gz UTVMBXFFEYTUJR-ZJUUUORDSA-N 0 0 201.697 1.992 10 30 BDEERN Cc1cc(N2CCO[C@H](C#N)C2)c(C#N)c(C)n1 ZINC000157459976 385187598 /nfs/dbraw/zinc/18/75/98/385187598.db2.gz WACBORUYOBXDMI-LLVKDONJSA-N 0 0 242.282 1.299 10 30 BDEERN C=CCCCNC(=O)[C@]1(OCC)CCOC1 ZINC000401661256 385169937 /nfs/dbraw/zinc/16/99/37/385169937.db2.gz VCJKCDRMTNIONY-LBPRGKRZSA-N 0 0 227.304 1.264 10 30 BDEERN C=CCCCNC(=O)[C@@]1(OCC)CCOC1 ZINC000401661253 385171528 /nfs/dbraw/zinc/17/15/28/385171528.db2.gz VCJKCDRMTNIONY-GFCCVEGCSA-N 0 0 227.304 1.264 10 30 BDEERN CC[C@H](Nc1cccc(F)c1C#N)C(N)=O ZINC000061676710 385290438 /nfs/dbraw/zinc/29/04/38/385290438.db2.gz GCAVMPHARIDFAH-VIFPVBQESA-N 0 0 221.235 1.373 10 30 BDEERN C[C@@H]1C[C@H](C)[C@@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000408458104 385353828 /nfs/dbraw/zinc/35/38/28/385353828.db2.gz DMPDBWJQYSQIMM-OUAUKWLOSA-N 0 0 244.360 1.596 10 30 BDEERN CC[C@H](C)CS(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408058834 385374435 /nfs/dbraw/zinc/37/44/35/385374435.db2.gz MQHUTSAEUYSMOF-GARJFASQSA-N 0 0 244.360 1.644 10 30 BDEERN CC(C)(C)n1nnc(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000593992275 385592516 /nfs/dbraw/zinc/59/25/16/385592516.db2.gz BAHWAOYUEJYYMT-UWVGGRQHSA-N 0 0 248.334 1.210 10 30 BDEERN C[C@H](N[C@H]1CCC[C@H]1C#N)C(=O)NC1CCCC1 ZINC000408198123 385609810 /nfs/dbraw/zinc/60/98/10/385609810.db2.gz LMJXFKNIUJMYBG-GVXVVHGQSA-N 0 0 249.358 1.716 10 30 BDEERN CCO[C@@]1(/C(N)=N/O)CCC[C@@H](C)C1 ZINC000159142184 385659190 /nfs/dbraw/zinc/65/91/90/385659190.db2.gz GXCQUCSHPMHLAO-SCZZXKLOSA-N 0 0 200.282 1.718 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(OC)c1OC ZINC000260095847 385671898 /nfs/dbraw/zinc/67/18/98/385671898.db2.gz KMRIUKKZMSATGP-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)[C@@H](C)[C@@H](C)O1 ZINC000408456240 385691534 /nfs/dbraw/zinc/69/15/34/385691534.db2.gz HCTBEOQBSDDRRQ-KXUCPTDWSA-N 0 0 232.287 1.350 10 30 BDEERN CC[C@H]1CCC[C@H]1NS(=O)(=O)CCC#N ZINC000408460502 385735706 /nfs/dbraw/zinc/73/57/06/385735706.db2.gz OSYVRIHZMZGJRZ-VHSXEESVSA-N 0 0 230.333 1.398 10 30 BDEERN C[C@@H]1CC[C@@H](NS(=O)(=O)CCC#N)[C@H](C)C1 ZINC000408458590 385719509 /nfs/dbraw/zinc/71/95/09/385719509.db2.gz UNFCXGCPRGPNLT-GMTAPVOTSA-N 0 0 244.360 1.644 10 30 BDEERN CN(O)C(=O)c1ccc(Br)cc1N ZINC000307079979 385892792 /nfs/dbraw/zinc/89/27/92/385892792.db2.gz GCPCMNMKUYKXDJ-UHFFFAOYSA-N 0 0 245.076 1.493 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H]2C#N)nc1 ZINC000390821745 385924223 /nfs/dbraw/zinc/92/42/23/385924223.db2.gz ZLDWKBYXQPWHHZ-GHMZBOCLSA-N 0 0 212.256 1.479 10 30 BDEERN C[C@@H](NC(=O)NC[C@H](C)C#N)[C@@H]1CCCO1 ZINC000182577412 385876270 /nfs/dbraw/zinc/87/62/70/385876270.db2.gz JXCNEGUPWFSIHZ-BBBLOLIVSA-N 0 0 225.292 1.013 10 30 BDEERN CS[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408335279 386102202 /nfs/dbraw/zinc/10/22/02/386102202.db2.gz UJPFIKIXDXNTJK-IWSPIJDZSA-N 0 0 212.318 1.546 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@@H]1C#N)C(F)(F)F ZINC000408333988 386103039 /nfs/dbraw/zinc/10/30/39/386103039.db2.gz KJZIKAMMJPVLFA-BWZBUEFSSA-N 0 0 234.221 1.993 10 30 BDEERN CS[C@H](C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408335278 386103178 /nfs/dbraw/zinc/10/31/78/386103178.db2.gz UJPFIKIXDXNTJK-HRDYMLBCSA-N 0 0 212.318 1.546 10 30 BDEERN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408335828 386112370 /nfs/dbraw/zinc/11/23/70/386112370.db2.gz WUHBRXSITCCQKJ-UKKRHICBSA-N 0 0 222.288 1.220 10 30 BDEERN CN(O)C(=O)c1cc(F)cnc1Cl ZINC000307714359 386069241 /nfs/dbraw/zinc/06/92/41/386069241.db2.gz DXIAXEYFNRQUMU-UHFFFAOYSA-N 0 0 204.588 1.335 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000408400633 386077888 /nfs/dbraw/zinc/07/78/88/386077888.db2.gz VJFYFRPYZHSLHU-QCNOEVLYSA-N 0 0 218.300 1.841 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1Nc1nc(C2CC2)ns1 ZINC000393803465 386186564 /nfs/dbraw/zinc/18/65/64/386186564.db2.gz UYALMKJTVCYRJZ-IUCAKERBSA-N 0 0 234.328 1.942 10 30 BDEERN C[C@H](C#N)C(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000343195756 386236909 /nfs/dbraw/zinc/23/69/09/386236909.db2.gz RRRAUDDDNFDCQK-CHWFTXMASA-N 0 0 224.304 1.466 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H]1CCC[C@]1(C)CO ZINC000408401594 386194632 /nfs/dbraw/zinc/19/46/32/386194632.db2.gz CVWYQEBNRAUJAU-GHMZBOCLSA-N 0 0 247.360 1.033 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H](C)C(C)C ZINC000188200110 386297590 /nfs/dbraw/zinc/29/75/90/386297590.db2.gz VVOCJVXYJFYAPH-VIFPVBQESA-N 0 0 205.323 1.526 10 30 BDEERN Cc1nc([C@@H]2CCCN2C(=O)NCCC#N)no1 ZINC000408364574 386363726 /nfs/dbraw/zinc/36/37/26/386363726.db2.gz DBHJGDPPXWXXGS-VIFPVBQESA-N 0 0 249.274 1.138 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000134260745 386441496 /nfs/dbraw/zinc/44/14/96/386441496.db2.gz VFEYYOZRBHVNLN-BXKDBHETSA-N 0 0 230.267 1.465 10 30 BDEERN C[C@H]1OCC[C@@H]1NC(=O)c1ccc(C#N)cc1 ZINC000134260782 386441731 /nfs/dbraw/zinc/44/17/31/386441731.db2.gz VFEYYOZRBHVNLN-SKDRFNHKSA-N 0 0 230.267 1.465 10 30 BDEERN CCOC(=O)[C@@H]1[C@H]([C@@H]2C[C@@H]2C=O)C1(C)C ZINC000521400527 386445673 /nfs/dbraw/zinc/44/56/73/386445673.db2.gz NXQBYGVGGCSLNA-IMSYWVGJSA-N 0 0 210.273 1.657 10 30 BDEERN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408368192 386393966 /nfs/dbraw/zinc/39/39/66/386393966.db2.gz DHSPQLDVEDWWOS-FVCCEPFGSA-N 0 0 248.326 1.776 10 30 BDEERN Cc1n[nH]cc1CN[C@H]1CCC[C@H]1C#N ZINC000061892021 386553729 /nfs/dbraw/zinc/55/37/29/386553729.db2.gz IPKWPVHAJBHPLT-ONGXEEELSA-N 0 0 204.277 1.500 10 30 BDEERN COC(=O)Cc1c(F)cc(C#N)cc1[N+](=O)[O-] ZINC000575344727 386709718 /nfs/dbraw/zinc/70/97/18/386709718.db2.gz ZBLWABPXMDEKLU-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])cc(C#N)c1F ZINC000575344690 386710109 /nfs/dbraw/zinc/71/01/09/386710109.db2.gz MVHHRCITADMDEN-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1ccc([N+](=O)[O-])c(C#N)c1F ZINC000575344674 386710194 /nfs/dbraw/zinc/71/01/94/386710194.db2.gz FQCFMRDEFYBNOI-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN O=C1C=C(N2CCO[C@H]3CCC[C@H]32)CC1 ZINC000160229568 386699588 /nfs/dbraw/zinc/69/95/88/386699588.db2.gz GCVLJEUPQLECEZ-NEPJUHHUSA-N 0 0 207.273 1.487 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(F)c(F)c1 ZINC000019835299 386785054 /nfs/dbraw/zinc/78/50/54/386785054.db2.gz KISCTUFLCNKUOR-JTQLQIEISA-N 0 0 228.194 1.727 10 30 BDEERN COCCN(CC#N)C(=O)[C@H]1CCC[C@H]1C ZINC000316562909 259695886 /nfs/dbraw/zinc/69/58/86/259695886.db2.gz GEFNWOVFJQXBJH-MNOVXSKESA-N 0 0 224.304 1.421 10 30 BDEERN COC(=O)c1nccc(C#N)c1OC(F)(F)F ZINC000575374228 386786730 /nfs/dbraw/zinc/78/67/30/386786730.db2.gz AFQQQCFZUPHPHZ-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN CCOC(=O)Cc1c(CC)ccc(O)c1C#N ZINC000575386247 386946714 /nfs/dbraw/zinc/94/67/14/386946714.db2.gz HXRIYZCEXJRGOQ-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCc1cc(C=O)c(C#N)cc1CC(=O)OC ZINC000575387599 386947418 /nfs/dbraw/zinc/94/74/18/386947418.db2.gz KFZCYACBDNGOKN-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN COC(=O)c1ccc(C#N)c(C(F)F)c1CO ZINC000575387598 386947776 /nfs/dbraw/zinc/94/77/76/386947776.db2.gz JRLUWUCVIBNJEV-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)Cc1c(O)ccc(CC)c1C#N ZINC000575386237 386947819 /nfs/dbraw/zinc/94/78/19/386947819.db2.gz GKFDWDMRCIFKNX-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)c1c(CO)ccc(C#N)c1CC ZINC000575386215 386945413 /nfs/dbraw/zinc/94/54/13/386945413.db2.gz BRNGWSIDYLIZLY-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN COC(=O)c1c(O)c(OC(F)F)ccc1C#N ZINC000575386199 386945548 /nfs/dbraw/zinc/94/55/48/386945548.db2.gz ZUPSAMYFHIRBQF-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1c(C(=O)OC)ccc([N+](=O)[O-])c1C#N ZINC000575389073 386953147 /nfs/dbraw/zinc/95/31/47/386953147.db2.gz VXUIYPREKUCDBM-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C#N)c(C=O)c1 ZINC000575390074 386954251 /nfs/dbraw/zinc/95/42/51/386954251.db2.gz XOQVNHIHZDKSKI-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1ccc(F)c(C=O)c1C#N ZINC000575390045 386955170 /nfs/dbraw/zinc/95/51/70/386955170.db2.gz OLRDIUOOLBZOSP-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)c1c(CO)ccc(C#N)c1C(F)F ZINC000575387830 386956673 /nfs/dbraw/zinc/95/66/73/386956673.db2.gz PQGIYUSWSRBINY-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCc1ccc(C#N)c(C=O)c1CC(=O)OC ZINC000575387795 386956962 /nfs/dbraw/zinc/95/69/62/386956962.db2.gz UWDDBPLVDYUONN-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)c(OC)c1 ZINC000575387989 386958045 /nfs/dbraw/zinc/95/80/45/386958045.db2.gz HOIGFZIPYIBQTK-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(CO)c1C ZINC000575391400 386958938 /nfs/dbraw/zinc/95/89/38/386958938.db2.gz RNVQGELPLDNIKE-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1cc(C#N)c(C=O)c([N+](=O)[O-])c1 ZINC000575390860 386960088 /nfs/dbraw/zinc/96/00/88/386960088.db2.gz HAQJEJMDESOHJK-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)c1cc(C#N)c(C=O)cc1[N+](=O)[O-] ZINC000575390827 386960633 /nfs/dbraw/zinc/96/06/33/386960633.db2.gz DCDAEJQZMPRUIH-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1ccc(F)c(C#N)c1OC ZINC000575390505 386960849 /nfs/dbraw/zinc/96/08/49/386960849.db2.gz QPRYJAOUMNZXRU-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)c1cc(C#N)c(C=O)c(OC)c1 ZINC000575392762 386962198 /nfs/dbraw/zinc/96/21/98/386962198.db2.gz YGDCIMOXVMOYHJ-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(C)c1C#N ZINC000575392483 386962252 /nfs/dbraw/zinc/96/22/52/386962252.db2.gz HRJBFCCOMSYQPZ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(C#N)c(OC)c1 ZINC000575392726 386962356 /nfs/dbraw/zinc/96/23/56/386962356.db2.gz SHELTKHSMNPFMH-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(C#N)c1C ZINC000575392733 386962693 /nfs/dbraw/zinc/96/26/93/386962693.db2.gz SZTQDUOXNJJTHW-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(C#N)c1C=O ZINC000575392457 386962748 /nfs/dbraw/zinc/96/27/48/386962748.db2.gz GBSOAIWVMNGQOK-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C=O)cc1C#N ZINC000575392427 386966178 /nfs/dbraw/zinc/96/61/78/386966178.db2.gz AKLMHOMYTMNYKM-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])c(C#N)cc1OC ZINC000575393331 386974054 /nfs/dbraw/zinc/97/40/54/386974054.db2.gz AONLNJBCCICMHH-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)c1ccc(C#N)c([N+](=O)[O-])c1OC ZINC000575393680 386982250 /nfs/dbraw/zinc/98/22/50/386982250.db2.gz OCCSRPUUDWKYKT-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C)cc1C#N ZINC000575393678 386983063 /nfs/dbraw/zinc/98/30/63/386983063.db2.gz NVPLNPMVQXZLQX-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1cc(C)c([N+](=O)[O-])cc1C#N ZINC000575394141 386992617 /nfs/dbraw/zinc/99/26/17/386992617.db2.gz FNGVVQOPJZVYQI-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1cc([N+](=O)[O-])cc(C#N)c1C ZINC000575395236 386997094 /nfs/dbraw/zinc/99/70/94/386997094.db2.gz ZEAUXVBNPBBFDP-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(CC)cc(C#N)c1CO ZINC000575386286 386949239 /nfs/dbraw/zinc/94/92/39/386949239.db2.gz MYOHCLYMBFVWQI-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C#N)cc1F ZINC000575390397 386951060 /nfs/dbraw/zinc/95/10/60/386951060.db2.gz IQOBBPAYPLBEND-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)Cc1c(O)c(C#N)ccc1C(F)F ZINC000575387682 386951071 /nfs/dbraw/zinc/95/10/71/386951071.db2.gz LKMUVAUBOLTMSQ-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1ccc(CC(=O)OC)c(C#N)c1[N+](=O)[O-] ZINC000575388766 386951234 /nfs/dbraw/zinc/95/12/34/386951234.db2.gz DLFOKNCDXBIHRH-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)[C@@H](C#C[Si](C)(C)C)OC(C)=O ZINC000575431722 387055642 /nfs/dbraw/zinc/05/56/42/387055642.db2.gz IAAJAQSQPYROFK-SNVBAGLBSA-N 0 0 242.347 1.362 10 30 BDEERN O=C(C#CBr)N[C@@]12C[C@@H]1CCCC2 ZINC000575454632 387025962 /nfs/dbraw/zinc/02/59/62/387025962.db2.gz ZRVIFHPGLONKOA-WPRPVWTQSA-N 0 0 242.116 1.791 10 30 BDEERN C#CC1(Oc2cc(Br)ncn2)CC1 ZINC000575465361 387067962 /nfs/dbraw/zinc/06/79/62/387067962.db2.gz NCPAPEUATONWFM-UHFFFAOYSA-N 0 0 239.072 1.784 10 30 BDEERN N#CCc1cc(C=O)c(CO)c(OC(F)F)c1 ZINC000575662039 387161806 /nfs/dbraw/zinc/16/18/06/387161806.db2.gz VMRDHQRNIVVYKH-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN N#CCc1cc(CO)c(C=O)cc1OC(F)F ZINC000575662065 387165340 /nfs/dbraw/zinc/16/53/40/387165340.db2.gz WDVKAJHLGVJPBP-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN O=C(CS)N[C@H]1C[C@@H]2[C@H](C1)C2(F)F ZINC000575480997 387167060 /nfs/dbraw/zinc/16/70/60/387167060.db2.gz BPMCHRIFPJKEAK-FPFOFBBKSA-N 0 0 207.245 1.076 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1c(O)cccc1F ZINC000228999313 387137361 /nfs/dbraw/zinc/13/73/61/387137361.db2.gz IDSCBMFWHOVYDV-WPRPVWTQSA-N 0 0 248.257 1.953 10 30 BDEERN Cc1cccc(C#C/C=C/C(=O)C(=O)N(C)C)c1 ZINC000575601523 387360192 /nfs/dbraw/zinc/36/01/92/387360192.db2.gz DIGAQSUIWJRHLS-BJMVGYQFSA-N 0 0 241.290 1.560 10 30 BDEERN N#CCc1cc(O)cc(O)c1Br ZINC000575685339 387370845 /nfs/dbraw/zinc/37/08/45/387370845.db2.gz DNQJQMYHPUUOPZ-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN N#CCc1c(O)ccc(O)c1Br ZINC000575686405 387375564 /nfs/dbraw/zinc/37/55/64/387375564.db2.gz NKASVVOKIPPTDC-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN N#CCc1cc(O)cc(N)c1OC(F)F ZINC000575716165 387432013 /nfs/dbraw/zinc/43/20/13/387432013.db2.gz AKZBMBNRKZYJHN-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1c(N)ccc([N+](=O)[O-])c1Cl ZINC000575716111 387432318 /nfs/dbraw/zinc/43/23/18/387432318.db2.gz KJGNVEPMSPCVCF-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1c(N)ccc(Cl)c1[N+](=O)[O-] ZINC000575716092 387432520 /nfs/dbraw/zinc/43/25/20/387432520.db2.gz JGWJYTXEAMQGLV-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1cc(N)c([N+](=O)[O-])cc1CC#N ZINC000575716744 387433593 /nfs/dbraw/zinc/43/35/93/387433593.db2.gz LRDWZNAYKXEUPU-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COc1cc([N+](=O)[O-])c(CC#N)cc1N ZINC000575717152 387435390 /nfs/dbraw/zinc/43/53/90/387435390.db2.gz RTTOHZJSWXSPFT-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COc1c(N)c(CC#N)ccc1OC(F)F ZINC000575717124 387435488 /nfs/dbraw/zinc/43/54/88/387435488.db2.gz LHSNTZCYGJRLGS-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1ccc(N)c([N+](=O)[O-])c1OC(F)F ZINC000575717747 387436828 /nfs/dbraw/zinc/43/68/28/387436828.db2.gz SXDNSESULGUQFD-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#Cc1c(N)ccc(Br)c1N ZINC000575719878 387439737 /nfs/dbraw/zinc/43/97/37/387439737.db2.gz NPIJHBNBKIVTFJ-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN C#CCCNc1nc(F)ncc1Br ZINC000575519535 387440828 /nfs/dbraw/zinc/44/08/28/387440828.db2.gz MAWWREYEIFMYBF-UHFFFAOYSA-N 0 0 244.067 1.235 10 30 BDEERN CO/N=C/c1cc(O)cc(Br)c1O ZINC000306569174 387397375 /nfs/dbraw/zinc/39/73/75/387397375.db2.gz KQIUQQWWHUJZEQ-ONNFQVAWSA-N 0 0 246.060 1.841 10 30 BDEERN CCOc1ccc(N)c(OC)c1CC#N ZINC000575718062 387422377 /nfs/dbraw/zinc/42/23/77/387422377.db2.gz OPVNTIVTOZVMCW-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN CCOc1cc(OC)cc(CC#N)c1N ZINC000575718102 387423087 /nfs/dbraw/zinc/42/30/87/387423087.db2.gz PKORYYWRXGUVDP-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000300212130 387649743 /nfs/dbraw/zinc/64/97/43/387649743.db2.gz VOOSEYNNJNTWFQ-HRDYMLBCSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@H](S)C(=O)N1CC(C)(C)C1(C)C ZINC000575551103 387653692 /nfs/dbraw/zinc/65/36/92/387653692.db2.gz NLFZPKTUSIYXCW-ZETCQYMHSA-N 0 0 201.335 1.952 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@H]1CCO[C@@H]1C ZINC000149786672 387672976 /nfs/dbraw/zinc/67/29/76/387672976.db2.gz HMIOYMYKOSCNTF-WCABBAIRSA-N 0 0 210.277 1.220 10 30 BDEERN C=C[C@H](CO)Nc1cc(N)cc(Cl)n1 ZINC000306305575 387721784 /nfs/dbraw/zinc/72/17/84/387721784.db2.gz IUOJGLREWGJCDI-SSDOTTSWSA-N 0 0 213.668 1.276 10 30 BDEERN C[C@@H]1CC(F)(F)CCN1C(=O)CS ZINC000575570541 387738111 /nfs/dbraw/zinc/73/81/11/387738111.db2.gz UTCQNEPOZYVNHQ-ZCFIWIBFSA-N 0 0 209.261 1.562 10 30 BDEERN Cc1cccc(C(=O)N[C@H]2CCC[C@H]2C#N)n1 ZINC000061888610 387848938 /nfs/dbraw/zinc/84/89/38/387848938.db2.gz URMXYCDEHMKNDJ-QWRGUYRKSA-N 0 0 229.283 1.812 10 30 BDEERN Cc1cnn(CCNc2cc(C#N)cc(C)n2)c1 ZINC000235955063 387868604 /nfs/dbraw/zinc/86/86/04/387868604.db2.gz RFNOCHGGPFOJIV-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN COc1c([N+](=O)[O-])ccc(C#N)c1CC#N ZINC000575648320 387893027 /nfs/dbraw/zinc/89/30/27/387893027.db2.gz PEPNIZUELDHEKU-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1csc([C@H]2CN(CC#N)CCO2)n1 ZINC000195388783 387913975 /nfs/dbraw/zinc/91/39/75/387913975.db2.gz PLLYPHRNHOGVAU-SECBINFHSA-N 0 0 223.301 1.348 10 30 BDEERN CC(C)(CO)Sc1ccc(C#N)cn1 ZINC000306365888 387915353 /nfs/dbraw/zinc/91/53/53/387915353.db2.gz AWLOKOMIJGEQQL-UHFFFAOYSA-N 0 0 208.286 1.816 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000251737161 388350462 /nfs/dbraw/zinc/35/04/62/388350462.db2.gz JEEPWJYGMQICPV-UTLUCORTSA-N 0 0 210.277 1.172 10 30 BDEERN CC1(C)C[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000228676251 388387100 /nfs/dbraw/zinc/38/71/00/388387100.db2.gz CTUYISZHLRLSBR-OPRDCNLKSA-N 0 0 206.289 1.841 10 30 BDEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)C(=O)NC(C)(C)C ZINC000229029087 388389094 /nfs/dbraw/zinc/38/90/94/388389094.db2.gz PEFUAKSNHKYHKN-AXFHLTTASA-N 0 0 237.347 1.571 10 30 BDEERN COC(=O)c1ccc(C#N)c(O)c1OC(F)F ZINC000575385811 388458615 /nfs/dbraw/zinc/45/86/15/388458615.db2.gz MVXJNGBPJKQWGS-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)NCc1cccc(C#N)c1 ZINC000170808379 388465738 /nfs/dbraw/zinc/46/57/38/388465738.db2.gz NXIVILFOCQFLTN-SKDRFNHKSA-N 0 0 229.283 1.766 10 30 BDEERN CCc1c(C#N)cc(CC(=O)OC)cc1OC ZINC000575388001 388467973 /nfs/dbraw/zinc/46/79/73/388467973.db2.gz JWILKOMEPALPHW-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN C=CCN(CC=C)Cc1nnc(C2CC2)n1C ZINC000195430943 388471605 /nfs/dbraw/zinc/47/16/05/388471605.db2.gz NVEDHHLVQOWTSK-UHFFFAOYSA-N 0 0 232.331 1.867 10 30 BDEERN CCOc1cccc(-n2ncc(C#N)c2N)c1 ZINC000090473015 388504756 /nfs/dbraw/zinc/50/47/56/388504756.db2.gz DISXNWFQSGABAF-UHFFFAOYSA-N 0 0 228.255 1.725 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CCCCO1 ZINC000217444972 256840550 /nfs/dbraw/zinc/84/05/50/256840550.db2.gz KUTSYMCFJMEEFH-DCAQKATOSA-N 0 0 222.288 1.364 10 30 BDEERN C[C@@]12O[C@]1(c1ccc(F)cc1F)COC2=O ZINC000065740264 388678762 /nfs/dbraw/zinc/67/87/62/388678762.db2.gz CQAJJXDGDORGQB-QWRGUYRKSA-N 0 0 226.178 1.506 10 30 in-vitro BDEERN Cc1nc(CN(C)c2ccc(C#N)cc2)no1 ZINC000302145324 388619032 /nfs/dbraw/zinc/61/90/32/388619032.db2.gz GJWXZNONTDZAQF-UHFFFAOYSA-N 0 0 228.255 1.886 10 30 BDEERN Cc1ccc(N[C@H]2CCO[C@@H]2C)nc1C#N ZINC000302673132 388624645 /nfs/dbraw/zinc/62/46/45/388624645.db2.gz SKDUCHXVRCMJBB-ZJUUUORDSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1ccc(C#N)c(I)n1 ZINC000139793624 388656947 /nfs/dbraw/zinc/65/69/47/388656947.db2.gz QCZFQALZZMIIAO-UHFFFAOYSA-N 0 0 244.035 1.866 10 30 BDEERN Cc1cc(NCC(F)(F)CN)cc(C#N)n1 ZINC000308239747 388658590 /nfs/dbraw/zinc/65/85/90/388658590.db2.gz LEHLVOQMDQAOJQ-UHFFFAOYSA-N 0 0 226.230 1.268 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc(O)cc1O ZINC000227616923 388753501 /nfs/dbraw/zinc/75/35/01/388753501.db2.gz QHDYFTCLDRXDNK-KCJUWKMLSA-N 0 0 246.266 1.520 10 30 BDEERN CC(C)(C)OC(=O)N1CCC(=O)[C@H]1C#N ZINC000038350929 388696334 /nfs/dbraw/zinc/69/63/34/388696334.db2.gz XDIVPLKOBSSSFZ-SSDOTTSWSA-N 0 0 210.233 1.088 10 30 BDEERN CCOC(=O)c1[nH]c(C)c(C=NO)c1C ZINC000254293781 388835937 /nfs/dbraw/zinc/83/59/37/388835937.db2.gz NVDOQYLZBWQRSZ-UHFFFAOYSA-N 0 0 210.233 1.616 10 30 BDEERN C/N=C(/NN)c1ccsc1Br ZINC000575482944 388865356 /nfs/dbraw/zinc/86/53/56/388865356.db2.gz KESXSNQZKKXALH-UHFFFAOYSA-N 0 0 234.122 1.350 10 30 BDEERN C=C(Br)CN1C(=O)CCCNC1=O ZINC000575487270 388874112 /nfs/dbraw/zinc/87/41/12/388874112.db2.gz BMASGVFNGCVMDN-UHFFFAOYSA-N 0 0 247.092 1.227 10 30 BDEERN CC1=C(C)CN(c2nccc(C#N)n2)CC1 ZINC000296703239 132308064 /nfs/dbraw/zinc/30/80/64/132308064.db2.gz FHMYHJPNXFODJZ-UHFFFAOYSA-N 0 0 214.272 1.895 10 30 BDEERN C[C@H]1COCCN1c1ccc(/C(N)=N/O)cc1 ZINC000035776240 132339361 /nfs/dbraw/zinc/33/93/61/132339361.db2.gz QUSJDNJICQMINV-VIFPVBQESA-N 0 0 235.287 1.006 10 30 BDEERN CC[C@H]1COCCN1c1ncc(N)cc1C#N ZINC000037759183 132345589 /nfs/dbraw/zinc/34/55/89/132345589.db2.gz WKYXYIPMQZLADG-NSHDSACASA-N 0 0 232.287 1.151 10 30 BDEERN C[C@@H]1CN(c2ncc(N)cc2C#N)[C@H](C)CO1 ZINC000037759114 132345612 /nfs/dbraw/zinc/34/56/12/132345612.db2.gz RFWVMEKLFUHSFC-RKDXNWHRSA-N 0 0 232.287 1.149 10 30 BDEERN N#Cc1ccc2c(c1)N1CCCC[C@H]1C(=O)N2 ZINC000043016104 132352929 /nfs/dbraw/zinc/35/29/29/132352929.db2.gz ZPVHXKODTCBGCF-NSHDSACASA-N 0 0 227.267 1.869 10 30 BDEERN N#C[C@H](N)CN1CCCc2ccccc21 ZINC000045307635 132354635 /nfs/dbraw/zinc/35/46/35/132354635.db2.gz SYIZXCYDSNQAAV-NSHDSACASA-N 0 0 201.273 1.290 10 30 BDEERN C[C@@H]1C[C@@H](C)CCN1c1nccnc1/C(N)=N/O ZINC000054381670 132364874 /nfs/dbraw/zinc/36/48/74/132364874.db2.gz LKIUDZHNXRBHQJ-DTWKUNHWSA-N 0 0 249.318 1.196 10 30 BDEERN Cc1cnc([C@@H](C)NCC2(C#N)CC2)o1 ZINC000308979706 133452717 /nfs/dbraw/zinc/45/27/17/133452717.db2.gz HRKSDZFQPMYVEX-SECBINFHSA-N 0 0 205.261 1.937 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cncc(O)c1 ZINC000111742463 133529125 /nfs/dbraw/zinc/52/91/25/133529125.db2.gz DMGKPQWTIYKJPQ-GZMMTYOYSA-N 0 0 231.255 1.209 10 30 BDEERN CC(C)C(C)(C)C(=O)N1CCN(C)[C@H](C#N)C1 ZINC000336413427 134146618 /nfs/dbraw/zinc/14/66/18/134146618.db2.gz HTMJJQMVPGVXJY-LLVKDONJSA-N 0 0 237.347 1.335 10 30 BDEERN C[C@@H]1CC(CNC(=O)CC#N)C[C@@H](C)O1 ZINC000336456102 134147691 /nfs/dbraw/zinc/14/76/91/134147691.db2.gz NJRPXOAQXITODL-RKDXNWHRSA-N 0 0 210.277 1.220 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NS(=O)(=O)CCC1CC1 ZINC000303496871 134159276 /nfs/dbraw/zinc/15/92/76/134159276.db2.gz KKTUERJYBJTUMP-MNOVXSKESA-N 0 0 242.344 1.398 10 30 BDEERN C#CCNC(=O)[C@H](C)N1CCC[C@@H]1c1ccco1 ZINC000116287941 134217141 /nfs/dbraw/zinc/21/71/41/134217141.db2.gz UTXLWMOFRIDVLF-NWDGAFQWSA-N 0 0 246.310 1.554 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000180464147 134327891 /nfs/dbraw/zinc/32/78/91/134327891.db2.gz OWGKEYSYWNLBIW-GHMZBOCLSA-N 0 0 226.320 1.771 10 30 BDEERN C[C@@H](C#N)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000181977384 134341041 /nfs/dbraw/zinc/34/10/41/134341041.db2.gz NKYFJDFQEOQMRP-AAEUAGOBSA-N 0 0 238.331 1.558 10 30 BDEERN C[C@@H](C#N)N1CCC[C@H](c2nnc(C3CC3)[nH]2)C1 ZINC000182318208 134344158 /nfs/dbraw/zinc/34/41/58/134344158.db2.gz YYZSNEXBLXZNQC-ONGXEEELSA-N 0 0 245.330 1.774 10 30 BDEERN Cc1cc(C#N)nc(N(C)[C@H]2CC2(C)C)n1 ZINC000408107360 134393073 /nfs/dbraw/zinc/39/30/73/134393073.db2.gz NTBLBDULVJXJNR-JTQLQIEISA-N 0 0 216.288 1.891 10 30 BDEERN CN1CC[C@@H](CNC(=O)CC#N)c2ccccc21 ZINC000132631164 134661588 /nfs/dbraw/zinc/66/15/88/134661588.db2.gz LSJBCAFSJIZCGE-NSHDSACASA-N 0 0 243.310 1.640 10 30 BDEERN C[C@H]1C[C@@H](O)CN(c2ccc(C#N)cc2F)C1 ZINC000335240919 134846945 /nfs/dbraw/zinc/84/69/45/134846945.db2.gz YEUCDPCYPWAGKU-GXSJLCMTSA-N 0 0 234.274 1.904 10 30 BDEERN CO[C@H]1C[C@@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000168223028 134875272 /nfs/dbraw/zinc/87/52/72/134875272.db2.gz XAIXKICCDVTSDD-IUCAKERBSA-N 0 0 229.276 1.210 10 30 BDEERN C[C@H](C#N)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000251024647 135062111 /nfs/dbraw/zinc/06/21/11/135062111.db2.gz GDDQZUIKCUXMHE-WOPDTQHZSA-N 0 0 208.305 1.525 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NS(=O)(=O)CC1CC1 ZINC000086497264 135086208 /nfs/dbraw/zinc/08/62/08/135086208.db2.gz BVIJLQCFINYEKW-UWVGGRQHSA-N 0 0 228.317 1.008 10 30 BDEERN Cc1n[nH]c(C)c1CC(=O)N[C@H]1CCC[C@H]1C#N ZINC000259847048 135145548 /nfs/dbraw/zinc/14/55/48/135145548.db2.gz MHXGLJWEBWVRBN-JQWIXIFHSA-N 0 0 246.314 1.378 10 30 BDEERN Cc1[nH]nc(C(=O)N[C@@H]2CCC[C@H]2C#N)c1C ZINC000259969292 135146129 /nfs/dbraw/zinc/14/61/29/135146129.db2.gz SVXOFWCCKZUQMR-VHSXEESVSA-N 0 0 232.287 1.449 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N1CCOC[C@@H]1C#N ZINC000342307975 135258144 /nfs/dbraw/zinc/25/81/44/135258144.db2.gz MDSSEKREYVEJTJ-VWYCJHECSA-N 0 0 222.288 1.174 10 30 BDEERN N#Cc1cccc(N2CCn3ccnc3C2)n1 ZINC000080118927 135367488 /nfs/dbraw/zinc/36/74/88/135367488.db2.gz WOIAGAFOWPDZDE-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN O=C(C#Cc1ccccc1)N[C@@H]1CCCC[C@@H]1O ZINC000051990618 135485896 /nfs/dbraw/zinc/48/58/96/135485896.db2.gz VVCSPZCPRRWZHV-KGLIPLIRSA-N 0 0 243.306 1.458 10 30 BDEERN C=C1CN(c2nc(Cl)c(C=O)s2)C1 ZINC000575468750 397996061 /nfs/dbraw/zinc/99/60/61/397996061.db2.gz AQOSZCUJTAEROG-UHFFFAOYSA-N 0 0 214.677 1.985 10 30 BDEERN N#C[C@H]1CN(c2csc(C=O)c2)CCO1 ZINC000160567116 397999769 /nfs/dbraw/zinc/99/97/69/397999769.db2.gz RLIGSNCWFPWOJY-VIFPVBQESA-N 0 0 222.269 1.289 10 30 BDEERN C[C@H]1CN(c2nccc(C#N)n2)CC[C@@H]1C ZINC000231906119 397976043 /nfs/dbraw/zinc/97/60/43/397976043.db2.gz MIVGGIOKTVHDGN-UWVGGRQHSA-N 0 0 216.288 1.831 10 30 BDEERN C/C=C/C=C/[C@H](O)C#CC#CC#Cc1cc[nH]n1 ZINC000584623200 398079081 /nfs/dbraw/zinc/07/90/81/398079081.db2.gz RNFWMKMZDPSQGB-QSSCKGTFSA-N 0 0 236.274 1.261 10 30 BDEERN O=C1C=C[C@@H](O)O[C@@H]1Cc1ccccc1 ZINC000584624799 398079559 /nfs/dbraw/zinc/07/95/59/398079559.db2.gz UQDGWJAWRSAOPL-NEPJUHHUSA-N 0 0 204.225 1.072 10 30 BDEERN COC(=O)c1ccc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000061892490 398107893 /nfs/dbraw/zinc/10/78/93/398107893.db2.gz CULNSALZGAWCPI-MWLCHTKSSA-N 0 0 248.282 1.848 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)CCO1 ZINC000259723843 322882462 /nfs/dbraw/zinc/88/24/62/322882462.db2.gz FBLLNACPGZLFAE-WYUUTHIRSA-N 0 0 236.315 1.610 10 30 BDEERN C#CC(C)(C)NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000013703797 166114011 /nfs/dbraw/zinc/11/40/11/166114011.db2.gz UIDQKOBVPFVHFS-VWYCJHECSA-N 0 0 234.368 1.827 10 30 BDEERN CC(C)S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000058239158 167317871 /nfs/dbraw/zinc/31/78/71/167317871.db2.gz QYQQDYQAVSFQRK-UHFFFAOYSA-N 0 0 223.297 1.881 10 30 BDEERN C#CCN[C@@H](C(=O)OC)c1ccc(C)cc1C ZINC000051964083 166189950 /nfs/dbraw/zinc/18/99/50/166189950.db2.gz PWBXFHZRENSAOU-CYBMUJFWSA-N 0 0 231.295 1.740 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc2c(c1)CCO2 ZINC000051963108 166191015 /nfs/dbraw/zinc/19/10/15/166191015.db2.gz GJGLZTIULUXIFA-LBPRGKRZSA-N 0 0 212.252 1.409 10 30 BDEERN C#CCN[C@]1(C#N)CCCc2cc(OC)ccc21 ZINC000051963020 166192600 /nfs/dbraw/zinc/19/26/00/166192600.db2.gz YGQGBARHKMYVRH-HNNXBMFYSA-N 0 0 240.306 1.973 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)CC(C)(C)C1 ZINC000041731171 166193951 /nfs/dbraw/zinc/19/39/51/166193951.db2.gz IDBDNQOLPCCFED-GXFFZTMASA-N 0 0 223.316 1.879 10 30 BDEERN C#Cc1cccc(NC(=O)[C@@H]2CSCN2)c1 ZINC000019437066 166222179 /nfs/dbraw/zinc/22/21/79/166222179.db2.gz ZYAHOEZHZIZWAR-NSHDSACASA-N 0 0 232.308 1.269 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)NC)c1 ZINC000020420075 166223783 /nfs/dbraw/zinc/22/37/83/166223783.db2.gz RGGUIYSRDJWPLE-VIFPVBQESA-N 0 0 202.257 1.214 10 30 BDEERN C=CCN(C(=O)c1cc(N)cn1C)C(C)C ZINC000040329019 166312193 /nfs/dbraw/zinc/31/21/93/166312193.db2.gz CHQTVORQQWAGET-UHFFFAOYSA-N 0 0 221.304 1.644 10 30 BDEERN C=CCNC(=O)CCOc1cccc(N)c1 ZINC000040308698 166363719 /nfs/dbraw/zinc/36/37/19/166363719.db2.gz ZYWHXQPMXGCLMK-UHFFFAOYSA-N 0 0 220.272 1.340 10 30 BDEERN C=CCNC(=O)c1cc2cc(N)ccc2o1 ZINC000040308695 166391419 /nfs/dbraw/zinc/39/14/19/166391419.db2.gz ACRXTNBMOMIJHQ-UHFFFAOYSA-N 0 0 216.240 1.931 10 30 BDEERN C=CCNC(=O)[C@H]1Cc2ccccc2N1 ZINC000077488100 166392199 /nfs/dbraw/zinc/39/21/99/166392199.db2.gz DUVJIKAKMZDAJV-LLVKDONJSA-N 0 0 202.257 1.325 10 30 BDEERN C=CCNC(=O)c1ccc(OC)c(N)c1 ZINC000032010647 166393112 /nfs/dbraw/zinc/39/31/12/166393112.db2.gz NDUTXFFGZBQNKT-UHFFFAOYSA-N 0 0 206.245 1.193 10 30 BDEERN C=CCNC(=O)c1ccccc1C(=O)NCC=C ZINC000003159484 166393710 /nfs/dbraw/zinc/39/37/10/166393710.db2.gz LMURJECRAJXPDQ-UHFFFAOYSA-N 0 0 244.294 1.518 10 30 BDEERN CC(C)CCC(=O)Nc1cccc(C#CCO)n1 ZINC000037549477 166798516 /nfs/dbraw/zinc/79/85/16/166798516.db2.gz KSOPSSKNYFCELM-UHFFFAOYSA-N 0 0 246.310 1.800 10 30 BDEERN CC(C)CN(C)C(=O)C1(/C(N)=N/O)CCCC1 ZINC000044784898 166928759 /nfs/dbraw/zinc/92/87/59/166928759.db2.gz MWNUZXHYFSRRGO-UHFFFAOYSA-N 0 0 241.335 1.408 10 30 BDEERN CC(C)OCCOc1cccc(/C(N)=N/O)c1 ZINC000049259733 167249311 /nfs/dbraw/zinc/24/93/11/167249311.db2.gz UCXYGTWWUYRTSA-UHFFFAOYSA-N 0 0 238.287 1.585 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CCS[C@H](C(C)C)C1 ZINC000652438973 411243613 /nfs/dbraw/zinc/24/36/13/411243613.db2.gz PGQUUHBWLIBFJF-ZJUUUORDSA-N 0 0 229.345 1.699 10 30 BDEERN CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@H]1C=O ZINC000100071194 168134299 /nfs/dbraw/zinc/13/42/99/168134299.db2.gz KIIIYTQARZPICB-LBPRGKRZSA-N 0 0 230.267 1.841 10 30 BDEERN C=CCn1c(COC)nnc1NC(C)(C)C ZINC000309891818 411447353 /nfs/dbraw/zinc/44/73/53/411447353.db2.gz CXKXHUUAJQRMHT-UHFFFAOYSA-N 0 0 224.308 1.821 10 30 BDEERN CCNC(=S)N/N=C/[C@@H]1CC=CCC1 ZINC000006843268 170105649 /nfs/dbraw/zinc/10/56/49/170105649.db2.gz WLNFMELKVVEJJS-YXYQAXARSA-N 0 0 211.334 1.813 10 30 BDEERN CCOC(=O)C(=NNc1ccc(C)cc1)C(C)=O ZINC000101637562 170180941 /nfs/dbraw/zinc/18/09/41/170180941.db2.gz KQGWOVPBXKSFOZ-QINSGFPZSA-N 0 0 248.282 1.915 10 30 BDEERN CCOC(=O)CN([C@H](C)CC#N)C1CC1 ZINC000050063778 170215931 /nfs/dbraw/zinc/21/59/31/170215931.db2.gz WBTODRXQOCQHCX-SECBINFHSA-N 0 0 210.277 1.316 10 30 BDEERN CCOC(=O)Nc1cccc(C#CCCO)n1 ZINC000037551981 170244195 /nfs/dbraw/zinc/24/41/95/170244195.db2.gz MSQYEHJJCLPZPB-UHFFFAOYSA-N 0 0 234.255 1.384 10 30 BDEERN CCOC(=O)On1ccc(=O)n1-c1ccccc1 ZINC000038632875 170244731 /nfs/dbraw/zinc/24/47/31/170244731.db2.gz LGWFCQQARLTHNQ-UHFFFAOYSA-N 0 0 248.238 1.224 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1ccc(OC)cc1 ZINC000034511114 170263407 /nfs/dbraw/zinc/26/34/07/170263407.db2.gz DGJKAZMXULVRSL-NSHDSACASA-N 0 0 233.267 1.941 10 30 BDEERN CCOC(=O)c1cc(C#N)n(-c2ccccc2)n1 ZINC000072190357 170290747 /nfs/dbraw/zinc/29/07/47/170290747.db2.gz AIHXKDXGALRSNU-UHFFFAOYSA-N 0 0 241.250 1.921 10 30 BDEERN CCS(=O)(=O)c1ccc([C@H](C#N)CO)cc1 ZINC000063064249 170624112 /nfs/dbraw/zinc/62/41/12/170624112.db2.gz DCNJWBFVJXFSLS-SNVBAGLBSA-N 0 0 239.296 1.080 10 30 BDEERN CC[C@@H](C#N)Oc1ccc(C#N)cc1N ZINC000043538540 170660293 /nfs/dbraw/zinc/66/02/93/170660293.db2.gz MIIMWGATTZBLEL-VIFPVBQESA-N 0 0 201.229 1.821 10 30 BDEERN CC[C@@H](C/C(N)=N/O)NC(=O)c1occc1C ZINC000054163313 170810998 /nfs/dbraw/zinc/81/09/98/170810998.db2.gz DITJIYDOBABSPG-QMMMGPOBSA-N 0 0 239.275 1.233 10 30 BDEERN CC[C@H](C#N)N1C(=O)CC2(CCCC2)C1=O ZINC000040365898 171218919 /nfs/dbraw/zinc/21/89/19/171218919.db2.gz DMMNSVRKHHZOJG-SECBINFHSA-N 0 0 220.272 1.608 10 30 BDEERN CC[C@H](C#N)S(=O)(=O)c1ccccc1N ZINC000043554076 171221309 /nfs/dbraw/zinc/22/13/09/171221309.db2.gz MMDSKUKWAGGHDP-MRVPVSSYSA-N 0 0 224.285 1.345 10 30 BDEERN CC[C@H](C)N(C)C(=O)c1ccc(C#CCO)cn1 ZINC000061861704 171304125 /nfs/dbraw/zinc/30/41/25/171304125.db2.gz LQXMPQGKUNQULW-NSHDSACASA-N 0 0 246.310 1.296 10 30 BDEERN CC[C@H](C)N(C)C(=O)c1cccc(C#CCO)c1 ZINC000037568322 171304709 /nfs/dbraw/zinc/30/47/09/171304709.db2.gz ULYHEPDJOSWFRP-LBPRGKRZSA-N 0 0 245.322 1.901 10 30 BDEERN CC[C@H](C)NC(=O)c1cncc(C#CCCO)c1 ZINC000049628192 171338236 /nfs/dbraw/zinc/33/82/36/171338236.db2.gz QXOCZDHSXAXAHZ-NSHDSACASA-N 0 0 246.310 1.344 10 30 BDEERN CC[C@H](C/C(N)=N/O)NC(=O)C1CCCCC1 ZINC000054163352 171418740 /nfs/dbraw/zinc/41/87/40/171418740.db2.gz NYKZBZNHFZIMPK-SNVBAGLBSA-N 0 0 241.335 1.598 10 30 BDEERN CCn1c(S[C@H]2CCC[C@H]2C#N)n[nH]c1=O ZINC000061595365 172147211 /nfs/dbraw/zinc/14/72/11/172147211.db2.gz ARSJGYMZFUXCOZ-YUMQZZPRSA-N 0 0 238.316 1.376 10 30 BDEERN CN(C(=O)c1cc[nH]n1)c1ccc(C#N)cc1 ZINC000062777531 172339309 /nfs/dbraw/zinc/33/93/09/172339309.db2.gz BXWZTILFWZWFRT-UHFFFAOYSA-N 0 0 226.239 1.558 10 30 BDEERN CN(C)C(=O)COc1cccc2c1CC/C2=N\O ZINC000062800291 172372635 /nfs/dbraw/zinc/37/26/35/172372635.db2.gz GIDNMGPSLZEATG-SDNWHVSQSA-N 0 0 248.282 1.278 10 30 BDEERN CN(C)C1=C(C#N)[C@H](OC2CC2)C=CN1 ZINC000095722331 172405150 /nfs/dbraw/zinc/40/51/50/172405150.db2.gz RNPYWGSJWXDONB-NXEZZACHSA-N 0 0 205.261 1.161 10 30 BDEERN CN(Cc1cccc(C#N)c1)c1cnccn1 ZINC000057363550 172859838 /nfs/dbraw/zinc/85/98/38/172859838.db2.gz MPWPPQGFQKITET-UHFFFAOYSA-N 0 0 224.267 1.985 10 30 BDEERN CN([C@@H](C#N)c1cccs1)S(C)(=O)=O ZINC000049821694 172941884 /nfs/dbraw/zinc/94/18/84/172941884.db2.gz PHJLTYMZAVKNEA-ZETCQYMHSA-N 0 0 230.314 1.204 10 30 BDEERN CN1CCO[C@@H](CNc2ccc(C#N)cc2F)C1 ZINC000108945466 173103185 /nfs/dbraw/zinc/10/31/85/173103185.db2.gz LVIURCAQWXHZBS-NSHDSACASA-N 0 0 249.289 1.440 10 30 BDEERN CNC(=O)CNc1ccc(Cl)cc1C#N ZINC000052856962 173278703 /nfs/dbraw/zinc/27/87/03/173278703.db2.gz JVJHYNCECMZZFE-UHFFFAOYSA-N 0 0 223.663 1.370 10 30 BDEERN CNC(=O)[C@H]1CCCN1c1ccc(C#N)cc1F ZINC000042396661 173307624 /nfs/dbraw/zinc/30/76/24/173307624.db2.gz ISCICOWUIQFNPP-GFCCVEGCSA-N 0 0 247.273 1.412 10 30 BDEERN CN[C@H](C#N)c1ccc2c(c1)OCCO2 ZINC000020175558 173442151 /nfs/dbraw/zinc/44/21/51/173442151.db2.gz PFHDORQIWWCIDS-SECBINFHSA-N 0 0 204.229 1.242 10 30 BDEERN CN[C@](C)(C#N)Cn1nc(C)c(Cl)c1C ZINC000050587952 173469575 /nfs/dbraw/zinc/46/95/75/173469575.db2.gz SRHQBNTZKOBSOF-SNVBAGLBSA-N 0 0 226.711 1.655 10 30 BDEERN COC(=O)/C=C\c1cnc(C#N)c(F)c1 ZINC000095911074 173497721 /nfs/dbraw/zinc/49/77/21/173497721.db2.gz BFGIHTQPQHUEJY-IHWYPQMZSA-N 0 0 206.176 1.279 10 30 BDEERN COC(=O)CCCNc1nnc(C)c(C)c1C#N ZINC000298290679 173544427 /nfs/dbraw/zinc/54/44/27/173544427.db2.gz QFOGKQUWEQJLAL-UHFFFAOYSA-N 0 0 248.286 1.330 10 30 BDEERN COC(=O)c1cc(C#N)cc2c1OCC=CC2 ZINC000039941637 173849488 /nfs/dbraw/zinc/84/94/88/173849488.db2.gz MDJCQPCJJUWKQR-UHFFFAOYSA-N 0 0 229.235 1.836 10 30 BDEERN COCC(=O)[C@H](C#N)c1ccc(F)cc1 ZINC000072417141 174063305 /nfs/dbraw/zinc/06/33/05/174063305.db2.gz JSWHRABBOFUBQC-SNVBAGLBSA-N 0 0 207.204 1.648 10 30 BDEERN COCCC(=O)Nc1cccc(F)c1C#N ZINC000053731228 174136858 /nfs/dbraw/zinc/13/68/58/174136858.db2.gz OFFUIOYSLXAENG-UHFFFAOYSA-N 0 0 222.219 1.672 10 30 BDEERN COCCN[C@@H](C#N)c1ccc(C)cc1 ZINC000019988047 174337146 /nfs/dbraw/zinc/33/71/46/174337146.db2.gz GEQOXLHTSWNIEE-LBPRGKRZSA-N 0 0 204.273 1.796 10 30 BDEERN CO[C@@H]1C[C@H](CO)N(c2ccc(C#N)cc2)C1 ZINC000310172824 174776682 /nfs/dbraw/zinc/77/66/82/174776682.db2.gz UKBSFOIDDAOISU-CHWSQXEVSA-N 0 0 232.283 1.144 10 30 BDEERN COc1cc(CC#N)ccc1S(C)(=O)=O ZINC000060279978 174976593 /nfs/dbraw/zinc/97/65/93/174976593.db2.gz RVIOLJBYTUPRLX-UHFFFAOYSA-N 0 0 225.269 1.165 10 30 BDEERN COc1ccc(-c2nc(C#N)c(N)o2)cc1 ZINC000075624918 175038425 /nfs/dbraw/zinc/03/84/25/175038425.db2.gz VXXJBTXJVPYKBO-UHFFFAOYSA-N 0 0 215.212 1.804 10 30 BDEERN COc1ccc(/C=N/CC(OC)OC)cc1 ZINC000005358689 175048685 /nfs/dbraw/zinc/04/86/85/175048685.db2.gz DVPPFJDDEWFJFN-MDWZMJQESA-N 0 0 223.272 1.733 10 30 BDEERN COc1ccc(C=C2C(=O)C=CC2=O)cc1OC ZINC000001762774 175086068 /nfs/dbraw/zinc/08/60/68/175086068.db2.gz OMRCJXHZWCZVPM-UHFFFAOYSA-N 0 0 244.246 1.795 10 30 BDEERN COc1ccc(N2C[C@H](C#N)CC2=O)c(OC)c1 ZINC000011894362 175139706 /nfs/dbraw/zinc/13/97/06/175139706.db2.gz ZWZXPRUCVOKVPZ-VIFPVBQESA-N 0 0 246.266 1.580 10 30 BDEERN COc1ccc(OCCC/C(N)=N/O)cc1 ZINC000019441945 175172175 /nfs/dbraw/zinc/17/21/75/175172175.db2.gz NXBMTCBCMFTVCC-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN COc1ccc2c(c1)[C@](C)(C#N)N(C)C(=O)C2=O ZINC000006442227 175217007 /nfs/dbraw/zinc/21/70/07/175217007.db2.gz GIJQKJVVXCTEGX-ZDUSSCGKSA-N 0 0 244.250 1.089 10 30 BDEERN COc1cccc(N2C[C@H](C#N)CC2=O)c1 ZINC000011894321 175275820 /nfs/dbraw/zinc/27/58/20/175275820.db2.gz YPIKYEZLOWGZDV-VIFPVBQESA-N 0 0 216.240 1.572 10 30 BDEERN COc1cccc(NCC/C(N)=N/O)c1 ZINC000021969267 175277859 /nfs/dbraw/zinc/27/78/59/175277859.db2.gz GJHAUFKULDTINP-UHFFFAOYSA-N 0 0 209.249 1.244 10 30 BDEERN COc1ccccc1-c1nnc(/N=C/N(C)C)o1 ZINC000103525475 175311671 /nfs/dbraw/zinc/31/16/71/175311671.db2.gz TUGNHDLPUMTFBA-MDWZMJQESA-N 0 0 246.270 1.967 10 30 BDEERN COc1ccccc1Cc1nc(CC#N)no1 ZINC000073641301 175334668 /nfs/dbraw/zinc/33/46/68/175334668.db2.gz JTBUEKPTFBUEPW-UHFFFAOYSA-N 0 0 229.239 1.735 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)c1cc(N)cc(N)c1 ZINC000063084964 175637990 /nfs/dbraw/zinc/63/79/90/175637990.db2.gz KJNKQCCFNKHHCY-QMMMGPOBSA-N 0 0 232.287 1.225 10 30 BDEERN C[C@@H](Nc1nccnc1C#N)[C@@H]1CCCO1 ZINC000054377302 175939161 /nfs/dbraw/zinc/93/91/61/175939161.db2.gz MNOAZJGUTKGGOX-SCZZXKLOSA-N 0 0 218.260 1.328 10 30 BDEERN C[C@@H](O)c1ccc(N(CC#N)CC#N)c(F)c1 ZINC000035631218 175999098 /nfs/dbraw/zinc/99/90/98/175999098.db2.gz GHTGWXNQLZOOEK-SECBINFHSA-N 0 0 233.246 1.733 10 30 BDEERN C[C@@H]1CN(c2c(C#N)cccc2C#N)C[C@H]1CO ZINC000302911687 176318899 /nfs/dbraw/zinc/31/88/99/176318899.db2.gz ZVHDZDCURQJWLR-MFKMUULPSA-N 0 0 241.294 1.495 10 30 BDEERN C[C@@H]([NH2+][C@@H](C)c1ccc(OCC#N)cc1)C(=O)[O-] ZINC000049356795 176908138 /nfs/dbraw/zinc/90/81/38/176908138.db2.gz UQXDNXDVJHCWOH-VHSXEESVSA-N 0 0 248.282 1.713 10 30 BDEERN C[C@H]1CC(C)(C)C[C@@](C#N)(NCCO)C1 ZINC000053707904 177063948 /nfs/dbraw/zinc/06/39/48/177063948.db2.gz FDBUGTNOBJXZCV-JQWIXIFHSA-N 0 0 210.321 1.677 10 30 BDEERN C[C@H]1CSCCN(c2nccc(C#N)n2)C1 ZINC000294880913 177303655 /nfs/dbraw/zinc/30/36/55/177303655.db2.gz FOCZJHBCSRGYQL-SECBINFHSA-N 0 0 234.328 1.538 10 30 BDEERN C[C@H]1C[C@H]1C(=O)NCc1ccc(C#CCO)cc1 ZINC000049587898 177377147 /nfs/dbraw/zinc/37/71/47/177377147.db2.gz NZRGDPWVPNXZCN-SMDDNHRTSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H]1NC(=O)CC[C@H]1Nc1ccc(C#N)cc1F ZINC000281642740 177394345 /nfs/dbraw/zinc/39/43/45/177394345.db2.gz MQCOYDRDQUTTIY-LDYMZIIASA-N 0 0 247.273 1.776 10 30 BDEERN N#Cc1cncc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000401431877 226356665 /nfs/dbraw/zinc/35/66/65/226356665.db2.gz GASJRHFLNMDADE-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)cc1 ZINC000061888950 229150094 /nfs/dbraw/zinc/15/00/94/229150094.db2.gz DZXHAAREEONXQP-STQMWFEESA-N 0 0 239.278 1.980 10 30 BDEERN C[C@H]1CC[C@H](C(=O)NCC2(CC#N)CC2)O1 ZINC000404246526 229380981 /nfs/dbraw/zinc/38/09/81/229380981.db2.gz GZSJFLSUOBQCSA-VHSXEESVSA-N 0 0 222.288 1.364 10 30 BDEERN COc1ccc([C@@]2(C#N)CCOC2)cc1 ZINC000260748014 323947776 /nfs/dbraw/zinc/94/77/76/323947776.db2.gz LPIGDELMLXVRAW-GFCCVEGCSA-N 0 0 203.241 1.877 10 30 BDEERN N#Cc1ccc([C@H]2CNC(=O)C23CCC3)cc1 ZINC000536951257 323955983 /nfs/dbraw/zinc/95/59/83/323955983.db2.gz OXQZQEBRZNYXFU-GFCCVEGCSA-N 0 0 226.279 1.942 10 30 BDEERN CO/N=C(\C)c1ccc(C(=O)OC)cc1 ZINC000379703807 324193849 /nfs/dbraw/zinc/19/38/49/324193849.db2.gz FKUYJCOKQNHJMC-XYOKQWHBSA-N 0 0 207.229 1.844 10 30 BDEERN Cc1cc(=O)c(C(=O)N[C@@H]2CCC[C@H]2C#N)c[nH]1 ZINC000225291098 324197644 /nfs/dbraw/zinc/19/76/44/324197644.db2.gz ZHVKZTJSEVEIFG-GXSJLCMTSA-N 0 0 245.282 1.105 10 30 BDEERN C[C@@H](c1nc(C2CC2)no1)N1CCO[C@@H](C#N)C1 ZINC000247813226 325596874 /nfs/dbraw/zinc/59/68/74/325596874.db2.gz VMVFRUOCNHMIOM-WPRPVWTQSA-N 0 0 248.286 1.232 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccccn1 ZINC000061889220 488065991 /nfs/dbraw/zinc/06/59/91/488065991.db2.gz PWISWOCQMOFPBQ-ZJUUUORDSA-N 0 0 215.256 1.504 10 30 BDEERN C[C@H](CC(=O)N1CC(O)(CC#N)C1)C(C)(C)C ZINC000408157129 490131530 /nfs/dbraw/zinc/13/15/30/490131530.db2.gz ADSSVJREUQMWGM-SNVBAGLBSA-N 0 0 238.331 1.546 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@H](CC)COC ZINC000757134185 582510548 /nfs/dbraw/zinc/51/05/48/582510548.db2.gz LGTDQIBNRYENMZ-RKDXNWHRSA-N 0 0 216.350 1.450 10 30 BDEERN C=CC[C@@H](CO)Nc1nc(C)cnc1C ZINC000302133676 534318907 /nfs/dbraw/zinc/31/89/07/534318907.db2.gz COULYSXSVNSGBJ-JTQLQIEISA-N 0 0 207.277 1.442 10 30 BDEERN C=CCNS(=O)(=O)c1cccc(NC)c1 ZINC000072228445 518959761 /nfs/dbraw/zinc/95/97/61/518959761.db2.gz SIVFUAKGPQCRBG-UHFFFAOYSA-N 0 0 226.301 1.193 10 30 BDEERN C=CCCC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116120388 534608559 /nfs/dbraw/zinc/60/85/59/534608559.db2.gz WIDLDNXHMAVOIP-LLVKDONJSA-N 0 0 233.315 1.702 10 30 BDEERN COC(=O)c1cn(-c2ccccc2)cc1O ZINC000253579025 522899740 /nfs/dbraw/zinc/89/97/40/522899740.db2.gz ZCKOYLMKXGZJPQ-UHFFFAOYSA-N 0 0 217.224 1.133 10 30 BDEERN CN(C)C=[NH+]c1ccccc1-c1c[n-][nH]c1=O ZINC000254842290 524041477 /nfs/dbraw/zinc/04/14/77/524041477.db2.gz BTKUDIQHBQWYFJ-JTQLQIEISA-N 0 0 230.271 1.107 10 30 BDEERN CN(C)C=[NH+]c1ccccc1-c1c[n-][nH]c1=O ZINC000254842291 524041534 /nfs/dbraw/zinc/04/15/34/524041534.db2.gz BTKUDIQHBQWYFJ-SNVBAGLBSA-N 0 0 230.271 1.107 10 30 BDEERN C=CCN(CCO)c1ncnc2ccccc21 ZINC000135260481 534833214 /nfs/dbraw/zinc/83/32/14/534833214.db2.gz URSOWGQDACCZSA-UHFFFAOYSA-N 0 0 229.283 1.615 10 30 BDEERN C[C@](N)(C#N)COc1ccc(Cl)cc1 ZINC000138383201 525142490 /nfs/dbraw/zinc/14/24/90/525142490.db2.gz YRNSYBQFQLRCIC-JTQLQIEISA-N 0 0 210.664 1.960 10 30 BDEERN C[C@@](N)(C#N)COc1ccc(Cl)cc1 ZINC000138383325 525744273 /nfs/dbraw/zinc/74/42/73/525744273.db2.gz YRNSYBQFQLRCIC-SNVBAGLBSA-N 0 0 210.664 1.960 10 30 BDEERN N#Cc1cc(F)cc(N2CCOCC2)c1 ZINC000034455465 526557791 /nfs/dbraw/zinc/55/77/91/526557791.db2.gz WGXOQDYGOKYNBP-UHFFFAOYSA-N 0 0 206.220 1.534 10 30 BDEERN Cc1nc2c(c(=O)n1C)C[C@H](CC#N)S2 ZINC000257351856 527093583 /nfs/dbraw/zinc/09/35/83/527093583.db2.gz HMNHTQINYAANAY-ZETCQYMHSA-N 0 0 221.285 1.019 10 30 BDEERN CC(C)(C#N)N1CCN(CC(F)(F)F)CC1 ZINC000070130968 534999935 /nfs/dbraw/zinc/99/99/35/534999935.db2.gz RIAMRSLOJYYSBX-UHFFFAOYSA-N 0 0 235.253 1.468 10 30 BDEERN CN[C@@H](C#N)c1ccc2c(c1)CCCN2C ZINC000050287407 536334417 /nfs/dbraw/zinc/33/44/17/536334417.db2.gz LVSYWKWKKIEIAP-LBPRGKRZSA-N 0 0 215.300 1.853 10 30 BDEERN COC1(C(=O)N[C@@H]2CCC[C@H]2C#N)CCCC1 ZINC000336094416 536537588 /nfs/dbraw/zinc/53/75/88/536537588.db2.gz ZIWHNEHKSWABRI-WDEREUQCSA-N 0 0 236.315 1.754 10 30 BDEERN C[C@]1(C#N)CCN(c2ccc(C=O)o2)C1 ZINC000675064450 566451147 /nfs/dbraw/zinc/45/11/47/566451147.db2.gz KCRNHXDFYHAJNX-LLVKDONJSA-N 0 0 204.229 1.832 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@]1(C)CC1CC1 ZINC000234588394 582460279 /nfs/dbraw/zinc/46/02/79/582460279.db2.gz CKFOVPLRZPAZRT-RKDXNWHRSA-N 0 0 204.653 1.684 10 30 BDEERN COC(=O)c1sc([C@H](O)CC#N)nc1C ZINC000757124912 582499799 /nfs/dbraw/zinc/49/97/99/582499799.db2.gz DRAIVYFPEIQDHQ-ZCFIWIBFSA-N 0 0 226.257 1.185 10 30 BDEERN O=S1(=O)OCC(C2CCCCC2)CO1 ZINC000757192037 582556346 /nfs/dbraw/zinc/55/63/46/582556346.db2.gz LNXRNOCFSBGWJH-UHFFFAOYSA-N 0 0 220.290 1.475 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(C)C ZINC000300877983 582594436 /nfs/dbraw/zinc/59/44/36/582594436.db2.gz ILRMJGOHSUETSI-USZNOCQGSA-N 0 0 205.301 1.807 10 30 BDEERN CC1CC(C(=O)Nc2ncc(C#N)s2)C1 ZINC000896485136 583803733 /nfs/dbraw/zinc/80/37/33/583803733.db2.gz ULHGAPGXDSEGKW-UHFFFAOYSA-N 0 0 221.285 1.999 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H](CCC)NC1=S ZINC000757133564 586427219 /nfs/dbraw/zinc/42/72/19/586427219.db2.gz JTYFOLQTTRLGLW-SFYZADRCSA-N 0 0 212.318 1.446 10 30 BDEERN C[C@H](C#N)NC(=O)COc1ccc2c(c1)CCC2 ZINC000125805726 590191188 /nfs/dbraw/zinc/19/11/88/590191188.db2.gz LIFHNGDBRPSBKC-SNVBAGLBSA-N 0 0 244.294 1.582 10 30 BDEERN C=C(Cl)COC(=O)[C@H]1OCC[C@H]1C ZINC000308312052 631280051 /nfs/dbraw/zinc/28/00/51/631280051.db2.gz SBHBAECWYJNNMR-SVRRBLITSA-N 0 0 204.653 1.707 10 30 BDEERN C#CCCCCC(=O)N1CC[C@H](CCO)C1 ZINC000222962691 592513317 /nfs/dbraw/zinc/51/33/17/592513317.db2.gz RWPRCHFUQPMREP-GFCCVEGCSA-N 0 0 223.316 1.411 10 30 BDEERN C#CC(C)(C)Nc1cc(C(=O)OC)ccn1 ZINC000234583524 631641857 /nfs/dbraw/zinc/64/18/57/631641857.db2.gz GMVOVAWUPNEGES-UHFFFAOYSA-N 0 0 218.256 1.692 10 30 BDEERN C[C@@H](S)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000044493836 631818018 /nfs/dbraw/zinc/81/80/18/631818018.db2.gz HEHOPWRJPRMUBH-MRVPVSSYSA-N 0 0 245.369 1.928 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@@H]1CSCCS1 ZINC000161924300 632456307 /nfs/dbraw/zinc/45/63/07/632456307.db2.gz BPWUWTWGBRZODQ-HTQZYQBOSA-N 0 0 230.358 1.253 10 30 BDEERN Cc1nn(C)c(NC2CCCC2)c1C#N ZINC000082583583 632525221 /nfs/dbraw/zinc/52/52/21/632525221.db2.gz ZUOHDQZCCJDJTP-UHFFFAOYSA-N 0 0 204.277 1.955 10 30 BDEERN COC1CC(NC(=O)Cc2ccc(C#N)cc2)C1 ZINC000230629617 635852609 /nfs/dbraw/zinc/85/26/09/635852609.db2.gz HCCQLRQCTSKJGC-UHFFFAOYSA-N 0 0 244.294 1.394 10 30 BDEERN Cc1cnc([C@H](C)NCCO[C@@H](C)C#N)o1 ZINC000304238285 635939628 /nfs/dbraw/zinc/93/96/28/635939628.db2.gz MZYHJWFWHTXTAA-WPRPVWTQSA-N 0 0 223.276 1.562 10 30 BDEERN C#CCC(C)(C)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000184142737 636055249 /nfs/dbraw/zinc/05/52/49/636055249.db2.gz JBRKDKUSGIIRAP-RYUDHWBXSA-N 0 0 237.343 1.703 10 30 BDEERN CCOC(OCC)C(=O)C#C[Si](C)(C)C ZINC000950757580 636081990 /nfs/dbraw/zinc/08/19/90/636081990.db2.gz WWUMCZDPRJUPIF-UHFFFAOYSA-N 0 0 228.364 1.835 10 30 BDEERN Cc1cccnc1/C=C/C(=O)N[C@H](C)C#N ZINC000185259057 634040000 /nfs/dbraw/zinc/04/00/00/634040000.db2.gz KNLQNXMCPRREOC-BRAIEQGRSA-N 0 0 215.256 1.432 10 30 BDEERN N#Cc1ccc(CS(N)(=O)=O)c(Cl)c1 ZINC000169037832 636654566 /nfs/dbraw/zinc/65/45/66/636654566.db2.gz GKLOZDRVFXAUNV-UHFFFAOYSA-N 0 0 230.676 1.000 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000343796658 636775965 /nfs/dbraw/zinc/77/59/65/636775965.db2.gz SZPYYFPWHHYOAN-YUMQZZPRSA-N 0 0 235.243 1.648 10 30 BDEERN O=C(C#Cc1ccccc1)Nc1ccc(=O)[nH]c1 ZINC000311037502 636927757 /nfs/dbraw/zinc/92/77/57/636927757.db2.gz OKADIAJHQMLKRF-UHFFFAOYSA-N 0 0 238.246 1.777 10 30 BDEERN C=CCOc1ccccc1C(=O)N[C@H](C)[C@H](C)O ZINC000346438709 637136879 /nfs/dbraw/zinc/13/68/79/637136879.db2.gz XVICZALNBNIKJL-MNOVXSKESA-N 0 0 249.310 1.751 10 30 BDEERN C#CCN(C)c1cc(C(=O)[O-])cc(CC)[nH+]1 ZINC000166580356 640651278 /nfs/dbraw/zinc/65/12/78/640651278.db2.gz RPDYHMTYCNHFNU-UHFFFAOYSA-N 0 0 218.256 1.412 10 30 BDEERN C=CCn1cnc(-c2ccc(N)cc2)n1 ZINC000168126914 640786750 /nfs/dbraw/zinc/78/67/50/640786750.db2.gz ANVTWCVBVJVSGM-UHFFFAOYSA-N 0 0 200.245 1.713 10 30 BDEERN C#C[C@H](CC)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000229938846 640997359 /nfs/dbraw/zinc/99/73/59/640997359.db2.gz LEZYSJZQQYDNFE-OUAUKWLOSA-N 0 0 209.289 1.330 10 30 BDEERN COC1CC(NC(=O)c2cccc(C#N)c2)C1 ZINC000230628841 641073298 /nfs/dbraw/zinc/07/32/98/641073298.db2.gz SXSIZOYQFDSZSY-UHFFFAOYSA-N 0 0 230.267 1.465 10 30 BDEERN C#CCCCNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000173325033 641167003 /nfs/dbraw/zinc/16/70/03/641167003.db2.gz VGVZBVIZNVBCDA-RYUDHWBXSA-N 0 0 238.331 1.250 10 30 BDEERN COc1cccc(/C=N\[C@H]2CCCOC2)c1O ZINC000255241463 641202214 /nfs/dbraw/zinc/20/22/14/641202214.db2.gz XKXUISHDGFGDQJ-KSSSLANASA-N 0 0 235.283 1.999 10 30 BDEERN C#CC(C)(C)Nc1cc[nH+]cc1C(=O)[O-] ZINC000088109923 641314900 /nfs/dbraw/zinc/31/49/00/641314900.db2.gz JDQJQKZSZPVPJS-UHFFFAOYSA-N 0 0 204.229 1.604 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)Nc2cc(C#N)ccc2[O-])O1 ZINC000159862790 641704775 /nfs/dbraw/zinc/70/47/75/641704775.db2.gz QPEURQMMJQKEOQ-PRHODGIISA-N 0 0 246.266 1.770 10 30 BDEERN C[C@H]1OCCC[C@@H]1C(=O)N1CCC(C#N)CC1 ZINC000190738996 641883325 /nfs/dbraw/zinc/88/33/25/641883325.db2.gz ZKKMSHYGANUXRY-PWSUYJOCSA-N 0 0 236.315 1.564 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)C#N ZINC000233928987 642709343 /nfs/dbraw/zinc/70/93/43/642709343.db2.gz RZXUBRKIXIUMOZ-GUBZILKMSA-N 0 0 210.277 1.172 10 30 BDEERN N#CCCCCn1cc(Br)c(N)n1 ZINC000049578608 643089405 /nfs/dbraw/zinc/08/94/05/643089405.db2.gz PQDVSEQAETXGHR-UHFFFAOYSA-N 0 0 243.108 1.922 10 30 BDEERN COC[C@@]1(C(C)C)O[C@@]1(Cl)C(=O)OC ZINC000234759468 643207542 /nfs/dbraw/zinc/20/75/42/643207542.db2.gz ZQWHEHOWNGKUGT-IUCAKERBSA-N 0 0 222.668 1.166 10 30 BDEERN CC1(c2csc(C(=O)CC#N)n2)OCCO1 ZINC000757121367 643236809 /nfs/dbraw/zinc/23/68/09/643236809.db2.gz APDOGTVRYKNGCI-UHFFFAOYSA-N 0 0 238.268 1.459 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000234034868 643310165 /nfs/dbraw/zinc/31/01/65/643310165.db2.gz ZBISRWOOOYUDON-GMTAPVOTSA-N 0 0 224.304 1.610 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)NCC(C)(C)C#N ZINC000234134359 643508018 /nfs/dbraw/zinc/50/80/18/643508018.db2.gz KIASOYUMBSPOQD-NXEZZACHSA-N 0 0 224.304 1.467 10 30 BDEERN C[C@H](C#N)NC(=O)C(F)(F)c1ccccc1 ZINC000195442724 644392406 /nfs/dbraw/zinc/39/24/06/644392406.db2.gz RLCYIZIYMIMFIN-MRVPVSSYSA-N 0 0 224.210 1.807 10 30 BDEERN CO[C@H]1COCCN(Cc2cccc(C#N)c2)C1 ZINC000085435984 644440605 /nfs/dbraw/zinc/44/06/05/644440605.db2.gz IGVGJCUEDIPSNK-CQSZACIVSA-N 0 0 246.310 1.405 10 30 BDEERN C#C[C@H](OC(=O)[C@H]1C[C@H]1C1CC1)C1CC1 ZINC000245598645 644532794 /nfs/dbraw/zinc/53/27/94/644532794.db2.gz LYSAHPXNWQIFIA-SRVKXCTJSA-N 0 0 204.269 1.988 10 30 BDEERN C=CCC[C@H](C)OC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000246586314 644597075 /nfs/dbraw/zinc/59/70/75/644597075.db2.gz YYQCBTKNUWXMNK-IVZWLZJFSA-N 0 0 226.272 1.693 10 30 BDEERN N#CC1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1 ZINC000250795391 644780268 /nfs/dbraw/zinc/78/02/68/644780268.db2.gz AKCPIJKWWYWYIL-ZSBIGDGJSA-N 0 0 218.300 1.795 10 30 BDEERN C/C=C/C=C/C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000706002439 712139087 /nfs/dbraw/zinc/13/90/87/712139087.db2.gz RHSMKQLTBRXNIR-YQDXSVBZSA-N 0 0 204.273 1.927 10 30 BDEERN C=CCCS(=O)(=O)NC1CC(SC)C1 ZINC000710306742 712250758 /nfs/dbraw/zinc/25/07/58/712250758.db2.gz SMYBKZJJNKYDBS-UHFFFAOYSA-N 0 0 235.374 1.376 10 30 BDEERN COCC1CC(Nc2ccncc2C#N)C1 ZINC000713929359 712473549 /nfs/dbraw/zinc/47/35/49/712473549.db2.gz UTJDMAPPVULGKZ-UHFFFAOYSA-N 0 0 217.272 1.212 10 30 BDEERN Cc1cn(C)nc1CN[C@@H]1CCC[C@H]1C#N ZINC000723501712 711513468 /nfs/dbraw/zinc/51/34/68/711513468.db2.gz VCLYDHZLNLFQKR-WDEREUQCSA-N 0 0 218.304 1.510 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1Cc1cncc(C#N)c1 ZINC000721571563 711646909 /nfs/dbraw/zinc/64/69/09/711646909.db2.gz HYFIWNUJBWJYBW-GHMZBOCLSA-N 0 0 231.299 1.562 10 30 BDEERN C=C(Br)CNC(=O)[C@@H](C)COC ZINC000171533994 711656034 /nfs/dbraw/zinc/65/60/34/711656034.db2.gz OBSMTNSRGZLXDM-LURJTMIESA-N 0 0 236.109 1.294 10 30 BDEERN C#C[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700538570 711996767 /nfs/dbraw/zinc/99/67/67/711996767.db2.gz OEPLWCIMFNCEIG-MFKMUULPSA-N 0 0 229.279 1.266 10 30 BDEERN N#CCCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557681 711997240 /nfs/dbraw/zinc/99/72/40/711997240.db2.gz BCAAWCGHAFIMRT-LBPRGKRZSA-N 0 0 230.267 1.158 10 30 BDEERN C[C@@H](C#N)CNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700637832 712003862 /nfs/dbraw/zinc/00/38/62/712003862.db2.gz IMHNJOHYWHRAIA-GXFFZTMASA-N 0 0 244.294 1.404 10 30 BDEERN Cc1cc(C#N)ccc1N[C@H]1CCOC[C@@H]1O ZINC000706705069 712152597 /nfs/dbraw/zinc/15/25/97/712152597.db2.gz LFERMGSMZJWKTF-STQMWFEESA-N 0 0 232.283 1.428 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000706811841 712156748 /nfs/dbraw/zinc/15/67/48/712156748.db2.gz WQUZEIZNBAXWDV-QWRGUYRKSA-N 0 0 222.288 1.316 10 30 BDEERN Cc1nc(C#N)cc(N2C[C@H]3CCC[C@@H]32)n1 ZINC000706893821 712159563 /nfs/dbraw/zinc/15/95/63/712159563.db2.gz ZBAACIFMCFTTRC-KOLCDFICSA-N 0 0 214.272 1.645 10 30 BDEERN Cc1nc(C#N)cc(N2C[C@@H]3CCC[C@H]32)n1 ZINC000706893818 712159709 /nfs/dbraw/zinc/15/97/09/712159709.db2.gz ZBAACIFMCFTTRC-GXSJLCMTSA-N 0 0 214.272 1.645 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)NC1(C#N)CCC1 ZINC000711353838 712295468 /nfs/dbraw/zinc/29/54/68/712295468.db2.gz SYVVUSRIHHPQEP-NXEZZACHSA-N 0 0 222.288 1.364 10 30 BDEERN COCC1CC(Nc2nnc(C)c(C)c2C#N)C1 ZINC000713942978 712474252 /nfs/dbraw/zinc/47/42/52/712474252.db2.gz HNNAKTPSKXONHS-UHFFFAOYSA-N 0 0 246.314 1.802 10 30 BDEERN C#CC[C@@H](COC)[NH2+]Cc1cccc(F)c1[O-] ZINC000716858070 712570914 /nfs/dbraw/zinc/57/09/14/712570914.db2.gz WXQQCUWHIGRDPH-NSHDSACASA-N 0 0 237.274 1.659 10 30 BDEERN C#CC[C@H](COC)NC(=O)[C@H]1CCC[C@H]1C ZINC000716871191 712579638 /nfs/dbraw/zinc/57/96/38/712579638.db2.gz ZKHSOHDHVZAZLA-UTUOFQBUSA-N 0 0 223.316 1.577 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2nccnc2C#N)C1 ZINC000111691074 712688121 /nfs/dbraw/zinc/68/81/21/712688121.db2.gz BURMLSQVOFSKNS-SNVBAGLBSA-N 0 0 230.271 1.154 10 30 BDEERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)C1 ZINC000718507697 712767863 /nfs/dbraw/zinc/76/78/63/712767863.db2.gz VEIUJMGVSHBZIF-ZDCRXTMVSA-N 0 0 222.288 1.220 10 30 BDEERN N#CC1(C[N@H+]2CCCC[C@@H]2CC(=O)[O-])CC1 ZINC000691551679 976367715 /nfs/dbraw/zinc/36/77/15/976367715.db2.gz BIPJMYKLNHFCCH-SNVBAGLBSA-N 0 0 222.288 1.619 10 30 BDEERN C=CCOCC[N@H+]1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC000399074954 951631441 /nfs/dbraw/zinc/63/14/41/951631441.db2.gz MKNUSVHNXDVOJW-WDEREUQCSA-N 0 0 227.304 1.232 10 30 BDEERN C=C[C@@H]([NH2+][C@H](C)c1cccc(O)c1)C(=O)[O-] ZINC000383937865 971903187 /nfs/dbraw/zinc/90/31/87/971903187.db2.gz KXIDQQMIVKNURK-LDYMZIIASA-N 0 0 221.256 1.682 10 30 BDEERN C#C[C@H]([NH2+]Cc1cc(C(=O)[O-])c(C)[nH]1)C(C)C ZINC000384054035 971908618 /nfs/dbraw/zinc/90/86/18/971908618.db2.gz SDLLJLOZWJMADC-LBPRGKRZSA-N 0 0 234.299 1.769 10 30 BDEERN C#C[C@@](C)(CC)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000384198617 971916481 /nfs/dbraw/zinc/91/64/81/971916481.db2.gz ZJZSHAFBHVEYPP-LBPRGKRZSA-N 0 0 221.256 1.869 10 30 BDEERN C#C[C@@](C)(CC)[NH2+]Cc1ccc(C(=O)[O-])cn1 ZINC000384154298 971913373 /nfs/dbraw/zinc/91/33/73/971913373.db2.gz HWVYXYZTGYZTEO-ZDUSSCGKSA-N 0 0 232.283 1.671 10 30 BDEERN N#CCCOCC[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000385284876 971993295 /nfs/dbraw/zinc/99/32/95/971993295.db2.gz HFXPZBTZXKWYMM-GFCCVEGCSA-N 0 0 248.282 1.332 10 30 BDEERN C[C@@H]1CC[N@H+](CCOCCC#N)[C@H](C(=O)[O-])C1 ZINC000385333940 971996261 /nfs/dbraw/zinc/99/62/61/971996261.db2.gz VMGIHBZFVNRWJV-MNOVXSKESA-N 0 0 240.303 1.102 10 30 BDEERN C[C@@H]1CC[N@H+](CC2(C#N)CC2)C[C@@H]1C(=O)[O-] ZINC000693450160 954753044 /nfs/dbraw/zinc/75/30/44/954753044.db2.gz KSRVJSVZFDTIHT-ZJUUUORDSA-N 0 0 222.288 1.333 10 30 BDEERN CC[N@H+](C[C@H](C)C#N)[C@@H](CC(C)C)C(=O)[O-] ZINC000695085400 954805750 /nfs/dbraw/zinc/80/57/50/954805750.db2.gz ZIPHSBCKHOBLQY-MNOVXSKESA-N 0 0 226.320 1.967 10 30 BDEERN C[C@H]1C[N@H+](CC2(C#N)CC2)CC[C@H]1C(=O)[O-] ZINC000709440487 955009439 /nfs/dbraw/zinc/00/94/39/955009439.db2.gz WWQPWJGYQHZRAC-VHSXEESVSA-N 0 0 222.288 1.333 10 30 BDEERN C=CCC1(O)CC[NH+]([C@@H](C(=O)[O-])C2CC2)CC1 ZINC000717250030 955139414 /nfs/dbraw/zinc/13/94/14/955139414.db2.gz LZBMAIIKEDGAHU-LLVKDONJSA-N 0 0 239.315 1.253 10 30 BDEERN C=C(C)CC[NH2+][C@@](C)(COC)C(=O)[O-] ZINC000392837213 972531831 /nfs/dbraw/zinc/53/18/31/972531831.db2.gz NFRWNDFFYFYDLZ-JTQLQIEISA-N 0 0 201.266 1.032 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCOCCC#N ZINC000397064652 968242540 /nfs/dbraw/zinc/24/25/40/968242540.db2.gz HFZHPKNWUVITGS-WDEREUQCSA-N 0 0 240.303 1.102 10 30 BDEERN C=C(C)CC[N@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000693472046 968936766 /nfs/dbraw/zinc/93/67/66/968936766.db2.gz UOESFRNZOWNLPC-MNOVXSKESA-N 0 0 211.305 1.995 10 30 BDEERN COC[C@]1(C(=O)[O-])CC[N@@H+]([C@@H](C)CCC#N)C1 ZINC000709953337 969041592 /nfs/dbraw/zinc/04/15/92/969041592.db2.gz IENSJONBINFPBE-JQWIXIFHSA-N 0 0 240.303 1.102 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000320300016 970645559 /nfs/dbraw/zinc/64/55/59/970645559.db2.gz SKPQXQLQPYZMQL-MCIGGMRASA-N 0 0 241.331 1.547 10 30 BDEERN C=CCC[C@H](CO)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000320457533 970666194 /nfs/dbraw/zinc/66/61/94/970666194.db2.gz KUAIMPVGEHXLCA-SNVBAGLBSA-N 0 0 239.271 1.395 10 30 BDEERN C[C@H](C#N)OCC[N@H+](C)C1(C(=O)[O-])CCCC1 ZINC000393883494 972656867 /nfs/dbraw/zinc/65/68/67/972656867.db2.gz OLPIKGPWOFEQMI-SNVBAGLBSA-N 0 0 240.303 1.244 10 30 BDEERN C#CCOCC[N@@H+](C)Cc1ccoc1C(=O)[O-] ZINC000688061046 976163548 /nfs/dbraw/zinc/16/35/48/976163548.db2.gz PFCJBMRTXXQBRS-UHFFFAOYSA-N 0 0 237.255 1.059 10 30 BDEERN C#CC[NH+](CC#C)CCC(C)(C)C(=O)[O-] ZINC000688592492 976186564 /nfs/dbraw/zinc/18/65/64/976186564.db2.gz OLIKMAOPOPHTNN-UHFFFAOYSA-N 0 0 207.273 1.056 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(OC2CCC2)CC1 ZINC000691841850 976385875 /nfs/dbraw/zinc/38/58/75/976385875.db2.gz YHXRDUJAFSVITE-GFCCVEGCSA-N 0 0 239.315 1.659 10 30 BDEERN C#CC1CC[NH+](C/C=C(\C)C(=O)[O-])CC1 ZINC000692343562 976425386 /nfs/dbraw/zinc/42/53/86/976425386.db2.gz JRICGXPALWQNEP-ONNFQVAWSA-N 0 0 207.273 1.363 10 30 BDEERN C[N@H+](Cc1ccnc(C#N)c1)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693040291 976577029 /nfs/dbraw/zinc/57/70/29/976577029.db2.gz BOMKJGVECBTTPN-KLPPZKSPSA-N 0 0 245.282 1.248 10 30 BDEERN C/C(=C\C(=O)[O-])C[NH+]1CCC(C#N)CC1 ZINC000694601411 976702000 /nfs/dbraw/zinc/70/20/00/976702000.db2.gz HPIHNTPKIKJWFX-RMKNXTFCSA-N 0 0 208.261 1.253 10 30 BDEERN C=C[C@H]([NH2+]CC(C)(C)C(C)(F)F)C(=O)[O-] ZINC000697047217 976831633 /nfs/dbraw/zinc/83/16/33/976831633.db2.gz MYZPRCZWGBZJQX-ZETCQYMHSA-N 0 0 221.247 1.897 10 30 BDEERN C=C[C@@H]([NH2+]CCSCC(F)(F)F)C(=O)[O-] ZINC000698967464 976905562 /nfs/dbraw/zinc/90/55/62/976905562.db2.gz OQMLQNDAHUPKNI-ZCFIWIBFSA-N 0 0 243.250 1.511 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](C(F)F)C1 ZINC000706318505 977312505 /nfs/dbraw/zinc/31/25/05/977312505.db2.gz OYYZFPYYBMDBDI-BQBZGAKWSA-N 0 0 205.204 1.213 10 30 BDEERN C=C(CC)C[NH2+]C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715628862 977775505 /nfs/dbraw/zinc/77/55/05/977775505.db2.gz UQGRCBSHJFEOLL-SFYZADRCSA-N 0 0 219.231 1.508 10 30 BDEERN N#CC1(C[N@@H+]2C[C@H]3CCCC[C@@]3(C(=O)[O-])C2)CC1 ZINC000715795669 977787018 /nfs/dbraw/zinc/78/70/18/977787018.db2.gz MIWPHSFCYSWEJK-BXUZGUMPSA-N 0 0 248.326 1.867 10 30 BDEERN C#CC[C@H]([NH2+]C1C[C@H](C)C[C@@H](C)C1)C(=O)[O-] ZINC000719370113 978000019 /nfs/dbraw/zinc/00/00/19/978000019.db2.gz VGTKHZIXCDWOOQ-FOGDFJRCSA-N 0 0 223.316 1.877 10 30 BDEERN C[C@@H]1[C@@H](C(=O)[O-])CC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721583541 978119598 /nfs/dbraw/zinc/11/95/98/978119598.db2.gz FQUFBAPVIAFYOW-SKDRFNHKSA-N 0 0 245.282 1.248 10 30 BDEERN C[C@@H]1[C@H](C(=O)[O-])CC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721583532 978119939 /nfs/dbraw/zinc/11/99/39/978119939.db2.gz FQUFBAPVIAFYOW-BXKDBHETSA-N 0 0 245.282 1.248 10 30 BDEERN CN1CCCC[C@@H]1C#CC(=O)OC(C)(C)C ZINC000685954037 538898721 /nfs/dbraw/zinc/89/87/21/538898721.db2.gz ROEFPPFXLXSBEI-LLVKDONJSA-N 0 0 223.316 1.816 10 30 BDEERN Cc1nc(C)c(F)c(NCCCC#N)n1 ZINC000309096282 136208764 /nfs/dbraw/zinc/20/87/64/136208764.db2.gz DZMHWRDLJDWPLZ-UHFFFAOYSA-N 0 0 208.240 1.948 10 30 BDEERN CC(C)(C)OC(=O)NCC(=O)CC[C@@H]1CO1 ZINC000685959696 538906805 /nfs/dbraw/zinc/90/68/05/538906805.db2.gz SAIIADPVXAJUKZ-SECBINFHSA-N 0 0 229.276 1.259 10 30 BDEERN C#CC(=O)[C@@H]1C[C@H]1CNC(=O)OC(C)(C)C ZINC000685962031 538909280 /nfs/dbraw/zinc/90/92/80/538909280.db2.gz RWEBERNDMLDTHY-DTWKUNHWSA-N 0 0 223.272 1.350 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cncnc1 ZINC000685953276 538897426 /nfs/dbraw/zinc/89/74/26/538897426.db2.gz KHIBHFZRGKVQCF-UHFFFAOYSA-N 0 0 204.229 1.170 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]1(C)[C@@H](C)OC ZINC000229433542 538916595 /nfs/dbraw/zinc/91/65/95/538916595.db2.gz DHWXEPGSKDIREM-IEBDPFPHSA-N 0 0 216.277 1.378 10 30 BDEERN COC(=O)c1cccc([N+](=O)[O-])c1CC#N ZINC000258149914 349493330 /nfs/dbraw/zinc/49/33/30/349493330.db2.gz KMPVUBMMIQNEHA-UHFFFAOYSA-N 0 0 220.184 1.447 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CC[S@](=O)C2)n1 ZINC000309891372 398176973 /nfs/dbraw/zinc/17/69/73/398176973.db2.gz CQRBLRBWJFVLDE-QFYYESIMSA-N 0 0 235.312 1.195 10 30 BDEERN C#CCOc1ncnc(NC)c1Br ZINC000234532723 398177691 /nfs/dbraw/zinc/17/76/91/398177691.db2.gz QQYWXZIOJODALR-UHFFFAOYSA-N 0 0 242.076 1.293 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccncc1F ZINC000086316347 398191203 /nfs/dbraw/zinc/19/12/03/398191203.db2.gz YNIVPKLEDXTFTE-GZMMTYOYSA-N 0 0 233.246 1.643 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccncc1F ZINC000086316346 398191388 /nfs/dbraw/zinc/19/13/88/398191388.db2.gz YNIVPKLEDXTFTE-KCJUWKMLSA-N 0 0 233.246 1.643 10 30 BDEERN Cc1cc(N(CCC#N)C2CC2)n2ncnc2n1 ZINC000042549457 178101851 /nfs/dbraw/zinc/10/18/51/178101851.db2.gz OWXXDFXNHARZEQ-UHFFFAOYSA-N 0 0 242.286 1.315 10 30 BDEERN Cc1cc(N(CC/C(N)=N/O)C2CC2)nc(C)n1 ZINC000042546753 178101876 /nfs/dbraw/zinc/10/18/76/178101876.db2.gz FHZJEODSJILGBQ-UHFFFAOYSA-N 0 0 249.318 1.199 10 30 BDEERN Cc1cc(NCc2ncnn2C)c(C#N)c(C)n1 ZINC000301782826 178177098 /nfs/dbraw/zinc/17/70/98/178177098.db2.gz NOYQEEBRGHRSLE-UHFFFAOYSA-N 0 0 242.286 1.311 10 30 BDEERN Cc1cc(N[C@H](C)c2nc[nH]n2)c(C#N)c(C)n1 ZINC000226500401 178187045 /nfs/dbraw/zinc/18/70/45/178187045.db2.gz LBTXAFSTDXRXEX-SECBINFHSA-N 0 0 242.286 1.861 10 30 BDEERN C[C@H](C#N)C(=O)N[C@@H](C)c1nccs1 ZINC000070732781 361744022 /nfs/dbraw/zinc/74/40/22/361744022.db2.gz HHKWKHMJXPPZTD-RQJHMYQMSA-N 0 0 209.274 1.480 10 30 BDEERN Cc1cc(SC[C@](C)(N)C#N)n(C)n1 ZINC000052311773 178218746 /nfs/dbraw/zinc/21/87/46/178218746.db2.gz JZRJQRSHZPYKTD-SECBINFHSA-N 0 0 210.306 1.062 10 30 BDEERN COC(=O)C#Cc1cc(Cl)ccc1OC ZINC000070834989 361778357 /nfs/dbraw/zinc/77/83/57/361778357.db2.gz VHHXJFKXRXWYJR-UHFFFAOYSA-N 0 0 224.643 1.873 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)C(=O)N1CCCCC1 ZINC000228114788 259305865 /nfs/dbraw/zinc/30/58/65/259305865.db2.gz VBOLISGUSUPEAV-YNEHKIRRSA-N 0 0 249.358 1.669 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]1(C)[C@@H]1CCOC1 ZINC000229673767 538940327 /nfs/dbraw/zinc/94/03/27/538940327.db2.gz XDWOBISNQWOCHW-JLLWLGSASA-N 0 0 228.288 1.380 10 30 BDEERN C=C[C@H](OC(=O)OC)O[P@](C)(=O)OC ZINC000231481682 398252425 /nfs/dbraw/zinc/25/24/25/398252425.db2.gz RYYLVFKGXCASOQ-RWBAJPLHSA-N 0 0 224.149 1.767 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H]2CCO[C@@H]2C)n1 ZINC000134261083 178365830 /nfs/dbraw/zinc/36/58/30/178365830.db2.gz SFDCBOPGSKVXQX-MWLCHTKSSA-N 0 0 217.272 1.851 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CC[C@H](C)OC2 ZINC000401826031 538950579 /nfs/dbraw/zinc/95/05/79/538950579.db2.gz BKCQMZUNJLLSLP-WCQGTBRESA-N 0 0 228.288 1.666 10 30 BDEERN CCC(CC)NC(=O)CN(C)[C@@H](C)C#N ZINC000045144317 168377158 /nfs/dbraw/zinc/37/71/58/168377158.db2.gz NSNXPDYJLRISKB-VIFPVBQESA-N 0 0 211.309 1.135 10 30 BDEERN CO/N=C/c1ccc(OC)c(C(=O)OC)c1 ZINC000223128710 398275401 /nfs/dbraw/zinc/27/54/01/398275401.db2.gz CAUNJUXTVFMXEZ-KPKJPENVSA-N 0 0 223.228 1.462 10 30 BDEERN C=CC(=O)[C@H]1COC[C@H]1NC(=O)OC(C)(C)C ZINC000406013729 538962318 /nfs/dbraw/zinc/96/23/18/538962318.db2.gz BJVIBDIOAQVGHG-DTWKUNHWSA-N 0 0 241.287 1.281 10 30 BDEERN CC(C)c1nnc(CN[C@@H](C)CC#N)n1C ZINC000309586805 342716333 /nfs/dbraw/zinc/71/63/33/342716333.db2.gz SBKDSKOYOIFMSA-VIFPVBQESA-N 0 0 221.308 1.330 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)cc1N ZINC000061890623 178433049 /nfs/dbraw/zinc/43/30/49/178433049.db2.gz VHZHMTFCSZPKSD-AAEUAGOBSA-N 0 0 243.310 1.999 10 30 BDEERN OC[C@@H](CC[C@@H]1CO1)COc1ccc(F)cc1 ZINC000145987294 342763917 /nfs/dbraw/zinc/76/39/17/342763917.db2.gz JFFODZPOCQTQPG-ZWNOBZJWSA-N 0 0 240.274 1.992 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCNC2=O)cc1Cl ZINC000309643704 342775063 /nfs/dbraw/zinc/77/50/63/342775063.db2.gz PMSMOIPKFFQEID-SNVBAGLBSA-N 0 0 235.674 1.512 10 30 BDEERN C=CCN1C[C@@H]2CON[C@]2(c2ccccc2F)C1 ZINC000150258153 342799002 /nfs/dbraw/zinc/79/90/02/342799002.db2.gz YCWIUCNULAFKFJ-BXUZGUMPSA-N 0 0 248.301 1.674 10 30 BDEERN C=C(C)CN(C)C(=O)[C@@H]1CCCO[C@H]1C ZINC000190059798 538986893 /nfs/dbraw/zinc/98/68/93/538986893.db2.gz ZFDVVSQRELSBLA-WDEREUQCSA-N 0 0 211.305 1.836 10 30 BDEERN COC(=O)CCCC#CCC#CCC#CCO ZINC000138400685 342829871 /nfs/dbraw/zinc/82/98/71/342829871.db2.gz YFUSJPBLRYHHJR-UHFFFAOYSA-N 0 0 232.279 1.112 10 30 BDEERN CNC(=NN)c1cc(Cl)ccc1F ZINC000042035088 361927816 /nfs/dbraw/zinc/92/78/16/361927816.db2.gz DPINTJWNICLDLC-UHFFFAOYSA-N 0 0 201.632 1.319 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000226583972 342842496 /nfs/dbraw/zinc/84/24/96/342842496.db2.gz XRBMCLVZCHOCKB-CBAPKCEASA-N 0 0 218.260 1.656 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]12CCOC2 ZINC000211840379 539027350 /nfs/dbraw/zinc/02/73/50/539027350.db2.gz RKUXPPXITSRKLZ-GHMZBOCLSA-N 0 0 214.261 1.278 10 30 BDEERN C=C(Cl)Cn1c2ccc(N)cc2oc1=O ZINC000710576255 539028125 /nfs/dbraw/zinc/02/81/25/539028125.db2.gz BEBSKYPPWVYKQT-UHFFFAOYSA-N 0 0 224.647 1.929 10 30 BDEERN C=C(C)[C@@H](CO)N[C@@H](C)c1ncc(C)o1 ZINC000389879516 539018047 /nfs/dbraw/zinc/01/80/47/539018047.db2.gz NJUPCISQTXBHKX-VHSXEESVSA-N 0 0 210.277 1.571 10 30 BDEERN N#CCN(CC#N)c1nc(Cl)cs1 ZINC000165086127 342874460 /nfs/dbraw/zinc/87/44/60/342874460.db2.gz JEFLVHUAXOPXOL-UHFFFAOYSA-N 0 0 212.665 1.650 10 30 BDEERN O=C(/C=[N+](\[O-])[C@H]1CCC/C1=N\O)c1ccccc1 ZINC000225402070 398309606 /nfs/dbraw/zinc/30/96/06/398309606.db2.gz SLVXLPNGLOMUOJ-SEVUAYLXSA-O 0 0 247.274 1.725 10 30 BDEERN C=C(C[N@@H+]1CC[C@@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000134828771 342895715 /nfs/dbraw/zinc/89/57/15/342895715.db2.gz JRWDCKTXNJMERL-QWRGUYRKSA-N 0 0 209.289 1.892 10 30 BDEERN OCc1ccc(C#Cc2ccccc2)cn1 ZINC000116750177 342937106 /nfs/dbraw/zinc/93/71/06/342937106.db2.gz QYDOLXPKWIYRGO-UHFFFAOYSA-N 0 0 209.248 1.974 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1CC1(CC#N)CC1 ZINC000602776675 349729518 /nfs/dbraw/zinc/72/95/18/349729518.db2.gz CSRISURXSPGIRY-GHMZBOCLSA-N 0 0 208.305 1.789 10 30 BDEERN C[C@H]1COC[C@H](C)N1CC1(CC#N)CC1 ZINC000602776678 349729795 /nfs/dbraw/zinc/72/97/95/349729795.db2.gz CSRISURXSPGIRY-QWRGUYRKSA-N 0 0 208.305 1.789 10 30 BDEERN N#Cc1ccc(Cn2cnnn2)c2ccccc12 ZINC000118703006 343052802 /nfs/dbraw/zinc/05/28/02/343052802.db2.gz KSUMJYRPYWBUDW-UHFFFAOYSA-N 0 0 235.250 1.746 10 30 BDEERN C[C@H](C#N)c1ccc(S(C)(=O)=O)cc1 ZINC000037245549 343074802 /nfs/dbraw/zinc/07/48/02/343074802.db2.gz MMUKSWLAKOHDIS-MRVPVSSYSA-N 0 0 209.270 1.717 10 30 BDEERN C[C@@H](Nc1ccc(C#N)cc1F)[C@H](C)O ZINC000168334079 136267792 /nfs/dbraw/zinc/26/77/92/136267792.db2.gz RERWPXAAMNFLLL-SFYZADRCSA-N 0 0 208.236 1.879 10 30 BDEERN COC(=O)C#Cc1ccc2ncccc2c1 ZINC000070835291 343178621 /nfs/dbraw/zinc/17/86/21/343178621.db2.gz SYPKSNKPRNZOCH-UHFFFAOYSA-N 0 0 211.220 1.759 10 30 BDEERN N/C(=N/O)c1ccc(OCC(F)(F)F)cn1 ZINC000122568032 343160405 /nfs/dbraw/zinc/16/04/05/343160405.db2.gz KHHMXSXWWLJUOS-UHFFFAOYSA-N 0 0 235.165 1.117 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCO[C@@H]1C ZINC000120068048 136292171 /nfs/dbraw/zinc/29/21/71/136292171.db2.gz MTLULVVVEAFLQR-GHMZBOCLSA-N 0 0 209.289 1.474 10 30 BDEERN COC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1 ZINC000039274967 343387906 /nfs/dbraw/zinc/38/79/06/343387906.db2.gz PVJSAAXPHUIGEY-VXGBXAGGSA-N 0 0 206.241 1.864 10 30 BDEERN C=C(C)CN1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000105921158 136363927 /nfs/dbraw/zinc/36/39/27/136363927.db2.gz IXCAXPAODUZRMT-CYBMUJFWSA-N 0 0 235.331 1.468 10 30 BDEERN C[C@@H]1C[C@H](CNC(=O)Cc2cncnc2)CCO1 ZINC000329602217 136366460 /nfs/dbraw/zinc/36/64/60/136366460.db2.gz XWTYTACDEUXILJ-GHMZBOCLSA-N 0 0 249.314 1.791 10 30 BDEERN Cc1n[nH]cc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000080041230 136375000 /nfs/dbraw/zinc/37/50/00/136375000.db2.gz YRXOTXSUEHYAOS-SCZZXKLOSA-N 0 0 218.260 1.140 10 30 BDEERN C=C(Br)CN1CCN(C)[C@H](C#N)C1 ZINC000274532990 136375356 /nfs/dbraw/zinc/37/53/56/136375356.db2.gz PZSOMCPFXWNEAE-SECBINFHSA-N 0 0 244.136 1.035 10 30 BDEERN Cc1ccccc1S(=O)(=O)[C@H](C)C#N ZINC000043522998 343476960 /nfs/dbraw/zinc/47/69/60/343476960.db2.gz QNGHMBUDUYEVBR-SECBINFHSA-N 0 0 209.270 1.681 10 30 BDEERN N#Cc1ccc(SCCO)cc1C#N ZINC000204130673 343560362 /nfs/dbraw/zinc/56/03/62/343560362.db2.gz HUXCRODHGMCOGC-UHFFFAOYSA-N 0 0 204.254 1.514 10 30 BDEERN Cn1nccc1CN[C@H]1CCCC[C@@H]1C#N ZINC000070904803 343564438 /nfs/dbraw/zinc/56/44/38/343564438.db2.gz GJZAHIHRTOAHCJ-PWSUYJOCSA-N 0 0 218.304 1.592 10 30 BDEERN N#Cc1ccccc1CCC1OCCO1 ZINC000205284611 343622322 /nfs/dbraw/zinc/62/23/22/343622322.db2.gz RPODQRITOGFNNS-UHFFFAOYSA-N 0 0 203.241 1.864 10 30 BDEERN CC(C)(C=O)C[N@@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000051178424 343622846 /nfs/dbraw/zinc/62/28/46/343622846.db2.gz DDFDBWSKBIQVEQ-QWRGUYRKSA-N 0 0 211.305 1.465 10 30 BDEERN Cc1cc(N2CCC(C=O)CC2)ncn1 ZINC000054268544 343657813 /nfs/dbraw/zinc/65/78/13/343657813.db2.gz UDJYBZIEFJIAST-UHFFFAOYSA-N 0 0 205.261 1.200 10 30 BDEERN CCOC(=O)/C(=C\c1cccs1)[N+](=O)[O-] ZINC000206644396 343701292 /nfs/dbraw/zinc/70/12/92/343701292.db2.gz ZCMXDJHYYSCTID-SOFGYWHQSA-N 0 0 227.241 1.929 10 30 BDEERN C[C@@H](CS)Cn1cnc(C#N)c1C#N ZINC000159001780 346957007 /nfs/dbraw/zinc/95/70/07/346957007.db2.gz UOBIDVWISQKUNV-SSDOTTSWSA-N 0 0 206.274 1.192 10 30 BDEERN C#CCn1cc(C=O)c(-c2ccccc2)n1 ZINC000309074797 343790829 /nfs/dbraw/zinc/79/08/29/343790829.db2.gz JWLLXVXDUDBTGJ-UHFFFAOYSA-N 0 0 210.236 1.996 10 30 BDEERN CC[C@@H](C)NC(=O)C#CBr ZINC000306462396 343826630 /nfs/dbraw/zinc/82/66/30/343826630.db2.gz GCYGPVOSHKZXSE-ZCFIWIBFSA-N 0 0 204.067 1.257 10 30 BDEERN N#CCC(=O)N1CCOC[C@@H]2CCCC[C@H]21 ZINC000409432967 343828727 /nfs/dbraw/zinc/82/87/27/343828727.db2.gz LXPJARPARAZQFY-WDEREUQCSA-N 0 0 222.288 1.318 10 30 BDEERN Cc1[nH]nc(-c2cnccn2)c1CCC#N ZINC000409442037 343856887 /nfs/dbraw/zinc/85/68/87/343856887.db2.gz WDTOVVNTKHQQPR-UHFFFAOYSA-N 0 0 213.244 1.631 10 30 BDEERN C#CCn1cc(CC=O)c(-c2cccs2)n1 ZINC000409438566 343844774 /nfs/dbraw/zinc/84/47/74/343844774.db2.gz LVBOXWVHWSYZGQ-UHFFFAOYSA-N 0 0 230.292 1.986 10 30 BDEERN C#CCn1cc(CCO)c(-c2cccs2)n1 ZINC000409438614 343844872 /nfs/dbraw/zinc/84/48/72/343844872.db2.gz MHYNCKHIAWGTHF-UHFFFAOYSA-N 0 0 232.308 1.780 10 30 BDEERN C#CCn1cc(CC=O)c(-c2ccncc2)n1 ZINC000409438967 343846091 /nfs/dbraw/zinc/84/60/91/343846091.db2.gz NGGZUTDIZTYZFL-UHFFFAOYSA-N 0 0 225.251 1.320 10 30 BDEERN N#CCn1cc(C#N)c(-c2ccccc2)n1 ZINC000409439158 343846311 /nfs/dbraw/zinc/84/63/11/343846311.db2.gz NXKCYPJTUCYSST-UHFFFAOYSA-N 0 0 208.224 1.945 10 30 BDEERN CCn1cc(CC=O)c(-c2ccncc2)n1 ZINC000409439179 343846538 /nfs/dbraw/zinc/84/65/38/343846538.db2.gz ODQBEIBQJDGMRK-UHFFFAOYSA-N 0 0 215.256 1.706 10 30 BDEERN N#CCn1cc(CO)c(-c2ccccc2)n1 ZINC000409439559 343847821 /nfs/dbraw/zinc/84/78/21/343847821.db2.gz PQYHGHXUYQVABS-UHFFFAOYSA-N 0 0 213.240 1.566 10 30 BDEERN C#CCn1nc(-c2ccsc2)cc1N ZINC000409439726 343848437 /nfs/dbraw/zinc/84/84/37/343848437.db2.gz QJRSQWNAGZDWND-UHFFFAOYSA-N 0 0 203.270 1.827 10 30 BDEERN N#C[C@H](c1ccc(Cl)cc1)N1CC(O)C1 ZINC000409438109 343849764 /nfs/dbraw/zinc/84/97/64/343849764.db2.gz CCJMTVGKQPIMAB-LLVKDONJSA-N 0 0 222.675 1.581 10 30 BDEERN CC(C)(C)c1cc(=S)[nH]c(=O)n1CC#N ZINC000409438332 343850173 /nfs/dbraw/zinc/85/01/73/343850173.db2.gz LTXHVVRXVHGNJV-UHFFFAOYSA-N 0 0 223.301 1.353 10 30 BDEERN Cc1cccnc1N1CCCC[C@@H]1C=O ZINC000054268091 343884261 /nfs/dbraw/zinc/88/42/61/343884261.db2.gz PROZRFVEUNCGFU-LLVKDONJSA-N 0 0 204.273 1.948 10 30 BDEERN CC(C)(C)c1cn2cccc(C(N)=NO)c2n1 ZINC000409442303 343857938 /nfs/dbraw/zinc/85/79/38/343857938.db2.gz UQGLIQJGJULPBP-UHFFFAOYSA-N 0 0 232.287 1.726 10 30 BDEERN N#C[C@H](N)c1ccc(N2CCCCC2)o1 ZINC000409441601 343860110 /nfs/dbraw/zinc/86/01/10/343860110.db2.gz PYTZIWQQMLKSIU-VIFPVBQESA-N 0 0 205.261 1.793 10 30 BDEERN C#CCn1nc(C(F)(F)F)cc1C=O ZINC000409443747 343862947 /nfs/dbraw/zinc/86/29/47/343862947.db2.gz SWUBDVMZGCTLRZ-UHFFFAOYSA-N 0 0 202.135 1.348 10 30 BDEERN CC(C)n1nc(-c2cnccn2)cc1CC#N ZINC000409443003 343864940 /nfs/dbraw/zinc/86/49/40/343864940.db2.gz FIRCDIQHHIPSGK-UHFFFAOYSA-N 0 0 227.271 1.987 10 30 BDEERN Cc1ccc(N2CCC(C=O)CC2)nc1 ZINC000054268434 343884956 /nfs/dbraw/zinc/88/49/56/343884956.db2.gz KKLRMJXFOKZEBP-UHFFFAOYSA-N 0 0 204.273 1.805 10 30 BDEERN Cc1cccc(N2CCCC[C@H]2C=O)n1 ZINC000054268366 343885079 /nfs/dbraw/zinc/88/50/79/343885079.db2.gz BPMHHTMONQJLRN-NSHDSACASA-N 0 0 204.273 1.948 10 30 BDEERN O=C(C#CBr)Nc1ccc(O)cc1 ZINC000306609156 343873015 /nfs/dbraw/zinc/87/30/15/343873015.db2.gz XVIBGMHXFYBCAO-UHFFFAOYSA-N 0 0 240.056 1.687 10 30 BDEERN C#CC(C)(C)Oc1ncnc(Cl)c1OC ZINC000135118727 343937869 /nfs/dbraw/zinc/93/78/69/343937869.db2.gz AHIWVTHNROFFHJ-UHFFFAOYSA-N 0 0 226.663 1.929 10 30 BDEERN C#CCN(C)c1ncc(Br)cc1N ZINC000234254882 343918961 /nfs/dbraw/zinc/91/89/61/343918961.db2.gz RGJYHBPYZWVRKK-UHFFFAOYSA-N 0 0 240.104 1.496 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)cc1F ZINC000126492630 343924173 /nfs/dbraw/zinc/92/41/73/343924173.db2.gz STAPTPFJGJIHBR-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN COC(=O)CC(=O)C=Cc1cccc([N+](=O)[O-])c1 ZINC000071617352 343965791 /nfs/dbraw/zinc/96/57/91/343965791.db2.gz GKSMNBZFSFFBDM-AATRIKPKSA-N 0 0 249.222 1.740 10 30 BDEERN CC(=O)N[C@@H]1CCCN(C[C@@H](C#N)CCC#N)C1 ZINC000249716761 362290008 /nfs/dbraw/zinc/29/00/08/362290008.db2.gz JFBJUYOWDIBYMT-CHWSQXEVSA-N 0 0 248.330 1.030 10 30 BDEERN C=C(C[N@H+]1C[C@H](C)OC(C)(C)C1)C(=O)[O-] ZINC000069907897 344077543 /nfs/dbraw/zinc/07/75/43/344077543.db2.gz KIBHULOCZMBDGW-VIFPVBQESA-N 0 0 213.277 1.127 10 30 BDEERN C#CCNC(=O)N1CCC[C@H](n2cc(C)cn2)C1 ZINC000111787960 344209726 /nfs/dbraw/zinc/20/97/26/344209726.db2.gz VNOTXUSCPHNJAU-LBPRGKRZSA-N 0 0 246.314 1.171 10 30 BDEERN C=C[C@@H](C)Nc1nn2c(nccc2=O)s1 ZINC000129260361 344211727 /nfs/dbraw/zinc/21/17/27/344211727.db2.gz OHFPKCBFAFQZSD-ZCFIWIBFSA-N 0 0 222.273 1.137 10 30 BDEERN O=CCSc1ncnc2ccccc21 ZINC000043803995 344225285 /nfs/dbraw/zinc/22/52/85/344225285.db2.gz TWHCCVWZAJIEAH-UHFFFAOYSA-N 0 0 204.254 1.921 10 30 BDEERN CC(C)[S@](=O)Nc1ccc(C#N)cn1 ZINC000306571614 344275758 /nfs/dbraw/zinc/27/57/58/344275758.db2.gz GATRFVJCWXYGRZ-AWEZNQCLSA-N 0 0 209.274 1.437 10 30 BDEERN COc1cc(C)nc(N2CCCC2)c1C#N ZINC000219570561 344282798 /nfs/dbraw/zinc/28/27/98/344282798.db2.gz SZLDAQNDRWNYMF-UHFFFAOYSA-N 0 0 217.272 1.871 10 30 BDEERN C=CCNC(=O)c1cc(N)cnc1Cl ZINC000236348460 344355924 /nfs/dbraw/zinc/35/59/24/344355924.db2.gz LJRFNRHUWYYIGV-UHFFFAOYSA-N 0 0 211.652 1.233 10 30 BDEERN C#C[C@@H](NN)c1cc(Br)ccc1C ZINC000158080472 344401409 /nfs/dbraw/zinc/40/14/09/344401409.db2.gz YQMKDEFPBLWCJW-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN COc1ccc(C#N)nc1OC(F)(F)F ZINC000238343715 344407174 /nfs/dbraw/zinc/40/71/74/344407174.db2.gz MVIXEFDEUSNXED-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN C=C[C@H](N[C@H](C)c1csc(C)n1)C(=O)OC ZINC000381494480 344513097 /nfs/dbraw/zinc/51/30/97/344513097.db2.gz ZRMKUZHIDDLWEF-APPZFPTMSA-N 0 0 240.328 1.830 10 30 BDEERN CNC(=O)Nc1cc(Cl)ccc1C#N ZINC000135515961 344535452 /nfs/dbraw/zinc/53/54/52/344535452.db2.gz AFVZAAUGMOFBHA-UHFFFAOYSA-N 0 0 209.636 1.963 10 30 BDEERN O=CCN1C(=O)CCc2cc(F)ccc21 ZINC000050130474 344647028 /nfs/dbraw/zinc/64/70/28/344647028.db2.gz HRAFPRCDQSCCRQ-UHFFFAOYSA-N 0 0 207.204 1.304 10 30 BDEERN C#CC[C@@H](C)NC(=O)c1cccc(Cl)n1 ZINC000127782432 344649351 /nfs/dbraw/zinc/64/93/51/344649351.db2.gz JLYDJOBVYZMMHB-MRVPVSSYSA-N 0 0 222.675 1.877 10 30 BDEERN C=C(Cl)CNC(=O)N1CCCCC1 ZINC000227661561 344733992 /nfs/dbraw/zinc/73/39/92/344733992.db2.gz CEMPLTDOORYMJR-UHFFFAOYSA-N 0 0 202.685 1.934 10 30 BDEERN CSC[C@H](C)Nc1nnccc1C#N ZINC000135546580 344746659 /nfs/dbraw/zinc/74/66/59/344746659.db2.gz BZQMNTZUOTYUBM-ZETCQYMHSA-N 0 0 208.290 1.512 10 30 BDEERN Cc1nn([C@@H](C)/C(N)=N/O)c(C)c1Cl ZINC000050586866 344715194 /nfs/dbraw/zinc/71/51/94/344715194.db2.gz WZFRGAXNZJQQFH-LURJTMIESA-N 0 0 216.672 1.461 10 30 BDEERN Cc1ccc(COS(C)(=O)=O)cc1F ZINC000166225950 344807046 /nfs/dbraw/zinc/80/70/46/344807046.db2.gz BPGPTUJHQREZRU-UHFFFAOYSA-N 0 0 218.249 1.610 10 30 BDEERN C=C(Br)Cn1cnc(Cl)cc1=O ZINC000166246842 344821412 /nfs/dbraw/zinc/82/14/12/344821412.db2.gz LTORPSGAFGJJLL-UHFFFAOYSA-N 0 0 249.495 1.805 10 30 BDEERN CC(C)(C#N)C(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000044352068 534970704 /nfs/dbraw/zinc/97/07/04/534970704.db2.gz VJIQYTXJFCRJDB-GHMZBOCLSA-N 0 0 236.315 1.706 10 30 BDEERN CC[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)O1 ZINC000408244022 344885060 /nfs/dbraw/zinc/88/50/60/344885060.db2.gz CEIRXLLSEUITKQ-WHOHXGKFSA-N 0 0 236.315 1.752 10 30 BDEERN Cn1ccc(C[C@@]2(C#N)CCCS2)n1 ZINC000166440018 344896167 /nfs/dbraw/zinc/89/61/67/344896167.db2.gz WZSDULLRGNHNSH-SNVBAGLBSA-N 0 0 207.302 1.752 10 30 BDEERN COC(=O)c1c(O)ccc(Cl)c1C#N ZINC000307097505 344896979 /nfs/dbraw/zinc/89/69/79/344896979.db2.gz VJBQQZKBFJGAKX-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN C[C@@H]1SCC[C@]1(C#N)N1CCOCC1 ZINC000235386758 344899536 /nfs/dbraw/zinc/89/95/36/344899536.db2.gz UTUNYGKXBGKFMT-VHSXEESVSA-N 0 0 212.318 1.106 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@H](C)[C@@H]1C ZINC000235549812 344938109 /nfs/dbraw/zinc/93/81/09/344938109.db2.gz OGRFVIRICAHKLA-BIIVOSGPSA-N 0 0 219.375 1.657 10 30 BDEERN c1ccn2c(c1)nnc2SC[C@H]1CO1 ZINC000061406894 344929516 /nfs/dbraw/zinc/92/95/16/344929516.db2.gz QXSVSJGHNPMPLL-SSDOTTSWSA-N 0 0 207.258 1.220 10 30 BDEERN N#Cc1cc(OC(F)(F)F)c(C[NH3+])cn1 ZINC000238692589 344935727 /nfs/dbraw/zinc/93/57/27/344935727.db2.gz CXVIYVATQJGEMX-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@@]1(C)C(C)(C)OC ZINC000301007200 537875310 /nfs/dbraw/zinc/87/53/10/537875310.db2.gz NTYPMTCHRYVKMV-NWDGAFQWSA-N 0 0 230.304 1.768 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@]1(C)C(C)(C)OC ZINC000301007205 537875367 /nfs/dbraw/zinc/87/53/67/537875367.db2.gz NTYPMTCHRYVKMV-VXGBXAGGSA-N 0 0 230.304 1.768 10 30 BDEERN Cc1ccc(CNC(=O)[C@H](C)S)cc1 ZINC000235557741 344940940 /nfs/dbraw/zinc/94/09/40/344940940.db2.gz ZCTHOFRIMKBNMT-VIFPVBQESA-N 0 0 209.314 1.930 10 30 BDEERN N#Cc1nc(OC(F)(F)F)ccc1F ZINC000238533288 345071212 /nfs/dbraw/zinc/07/12/12/345071212.db2.gz FQYYPRVRUDFGEK-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1cncc(OC(F)(F)F)c1F ZINC000238565872 345079413 /nfs/dbraw/zinc/07/94/13/345079413.db2.gz IJBLCTMEOZBQEK-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1nccc(C=O)c1OC(F)(F)F ZINC000238519423 345065886 /nfs/dbraw/zinc/06/58/86/345065886.db2.gz SSUFELKWATWDPR-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)c(N)n1 ZINC000238645216 345101332 /nfs/dbraw/zinc/10/13/32/345101332.db2.gz TUZYVPSTNIKCIB-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN Cc1ccc([C@@H](C#N)NCCO)cc1C ZINC000053708052 178831419 /nfs/dbraw/zinc/83/14/19/178831419.db2.gz GZIHZKZYCALBDO-GFCCVEGCSA-N 0 0 204.273 1.450 10 30 BDEERN CC[C@H](OC)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408329235 345180766 /nfs/dbraw/zinc/18/07/66/345180766.db2.gz IKUXKLIRTYGPKJ-GUBZILKMSA-N 0 0 210.277 1.220 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1=CCOCC1 ZINC000408313800 345124722 /nfs/dbraw/zinc/12/47/22/345124722.db2.gz MZZDHXXXERQOME-WDEREUQCSA-N 0 0 220.272 1.142 10 30 BDEERN C#CC[C@H](N)C(=O)c1cc(F)ccc1F ZINC000226827060 345244132 /nfs/dbraw/zinc/24/41/32/345244132.db2.gz FFZWJYLIXKZQHP-JTQLQIEISA-N 0 0 209.195 1.498 10 30 BDEERN C#C[C@@H](NN)c1ccc(F)cc1Br ZINC000158087991 345296380 /nfs/dbraw/zinc/29/63/80/345296380.db2.gz SNGNDYNXZRUZEL-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)s1 ZINC000228936317 345420310 /nfs/dbraw/zinc/42/03/10/345420310.db2.gz HARUJSLKTXXYOJ-RXMQYKEDSA-N 0 0 231.118 1.648 10 30 BDEERN Cn1ncc(Cl)c1CN[C@@H]1CCC[C@H]1C#N ZINC000335622051 345426885 /nfs/dbraw/zinc/42/68/85/345426885.db2.gz FAKAAHKHZGPHQK-WCBMZHEXSA-N 0 0 238.722 1.855 10 30 BDEERN O=CCc1c(Cl)nc2ccnn2c1Cl ZINC000148289622 345701997 /nfs/dbraw/zinc/70/19/97/345701997.db2.gz XNNJOWRJDXJWSY-UHFFFAOYSA-N 0 0 230.054 1.778 10 30 BDEERN N#Cc1ccc(I)c(F)n1 ZINC000307454992 345793234 /nfs/dbraw/zinc/79/32/34/345793234.db2.gz ZSAYMKXDYCUNQK-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN C[Si](C)(C)C#Cc1c(N)ncnc1Cl ZINC000219058447 345855844 /nfs/dbraw/zinc/85/58/44/345855844.db2.gz KYIYIYKLYWJORG-UHFFFAOYSA-N 0 0 225.755 1.941 10 30 BDEERN N#Cc1ccc(-n2ccccc2=O)c(F)c1 ZINC000220921033 345862209 /nfs/dbraw/zinc/86/22/09/345862209.db2.gz PNJLTSWUXJBZMS-UHFFFAOYSA-N 0 0 214.199 1.848 10 30 BDEERN CCOC(=O)/C=N/c1ccc(OC)cc1 ZINC000034590469 345834757 /nfs/dbraw/zinc/83/47/57/345834757.db2.gz SZATXVFGSXZJHE-XYOKQWHBSA-N 0 0 207.229 1.961 10 30 BDEERN OC[C@@H]1C[C@@H](OCc2ccccc2)[C@H]2O[C@H]21 ZINC000137250363 345839846 /nfs/dbraw/zinc/83/98/46/345839846.db2.gz RBOCEZQFTSCTFT-QNWHQSFQSA-N 0 0 220.268 1.351 10 30 BDEERN CC[N@@H+]1CC[C@@H](Nc2ncccc2C#N)C1 ZINC000389398167 345931549 /nfs/dbraw/zinc/93/15/49/345931549.db2.gz KCVQUQFPZISRLE-LLVKDONJSA-N 0 0 216.288 1.459 10 30 BDEERN Cc1ccnc(N2CCC(C=O)CC2)n1 ZINC000061860045 345964323 /nfs/dbraw/zinc/96/43/23/345964323.db2.gz BXCFMWGWSYDGSH-UHFFFAOYSA-N 0 0 205.261 1.200 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000586522606 346033963 /nfs/dbraw/zinc/03/39/63/346033963.db2.gz CBGLBHMUOGNHLU-JFGNBEQYSA-N 0 0 224.304 1.346 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)NCC(C)(C)C#N)O1 ZINC000167199746 346212060 /nfs/dbraw/zinc/21/20/60/346212060.db2.gz QIEKDRTXDJNGJY-IUCAKERBSA-N 0 0 210.277 1.220 10 30 BDEERN N#Cc1cc(-c2nc([C@H]3CCCOC3)no2)c[nH]1 ZINC000236224204 346212432 /nfs/dbraw/zinc/21/24/32/346212432.db2.gz MGVJPNGWNLQWDB-QMMMGPOBSA-N 0 0 244.254 1.830 10 30 BDEERN Cc1cccc(C(=O)N2CCC(=NO)CC2)c1O ZINC000019512672 179007565 /nfs/dbraw/zinc/00/75/65/179007565.db2.gz ODGNFMPNMWFXBV-UHFFFAOYSA-N 0 0 248.282 1.767 10 30 BDEERN Cc1cccc(N(C)CC[C@@H](N)C#N)c1 ZINC000062438469 179116453 /nfs/dbraw/zinc/11/64/53/179116453.db2.gz ZPECEJYCNGSACG-LLVKDONJSA-N 0 0 203.289 1.672 10 30 BDEERN C[C@@H](O)[C@H](C)OC1CCC(=NO)CC1 ZINC000164188632 346594930 /nfs/dbraw/zinc/59/49/30/346594930.db2.gz PIDJOBAHBQTGFS-HHCGNCNQSA-N 0 0 201.266 1.545 10 30 BDEERN COCC1(CC(=O)N[C@@H]2CCC[C@@H]2C#N)CC1 ZINC000401381245 346662993 /nfs/dbraw/zinc/66/29/93/346662993.db2.gz ZODTVYUCQBMJRC-GHMZBOCLSA-N 0 0 236.315 1.612 10 30 BDEERN NN=Cc1cc(O)cc(Br)c1O ZINC000308095983 346757777 /nfs/dbraw/zinc/75/77/77/346757777.db2.gz YQZXEADSQSPHRJ-UHFFFAOYSA-N 0 0 231.049 1.153 10 30 BDEERN Cc1cccc(OCC/C(N)=N/O)c1C ZINC000019476835 179164194 /nfs/dbraw/zinc/16/41/94/179164194.db2.gz IPKWOPJEHKGYTM-UHFFFAOYSA-N 0 0 208.261 1.819 10 30 BDEERN CCC[C@@H]1C[C@@H]1NC(=O)c1ccc(C#N)cn1 ZINC000075374151 347139594 /nfs/dbraw/zinc/13/95/94/347139594.db2.gz VOGBHXFCRBCGRP-PWSUYJOCSA-N 0 0 229.283 1.872 10 30 BDEERN Cc1cccc(Oc2nccnc2/C(N)=N/O)c1 ZINC000054381747 179176174 /nfs/dbraw/zinc/17/61/74/179176174.db2.gz XGKBQJFURZLYGT-UHFFFAOYSA-N 0 0 244.254 1.672 10 30 BDEERN ON=Cc1ccc(O)c(Br)c1 ZINC000250889169 362824952 /nfs/dbraw/zinc/82/49/52/362824952.db2.gz KQROGOVYTAGCDD-UHFFFAOYSA-N 0 0 216.034 1.963 10 30 BDEERN Cc1ccccc1C(=O)N(C)C[C@@H](C)/C(N)=N/O ZINC000042459019 179246614 /nfs/dbraw/zinc/24/66/14/179246614.db2.gz HPRQTTNGGLVFGU-SNVBAGLBSA-N 0 0 249.314 1.450 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@H]1CCO[C@@H]1C ZINC000149784558 347518085 /nfs/dbraw/zinc/51/80/85/347518085.db2.gz OEKLDSXKQDQDEM-ZJUUUORDSA-N 0 0 224.304 1.610 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@H]3C[C@H]32)CCOCC1 ZINC000592713710 347808690 /nfs/dbraw/zinc/80/86/90/347808690.db2.gz ZBWHDAJKXMBRKV-QJPTWQEYSA-N 0 0 248.326 1.612 10 30 BDEERN N#CCc1ccc(N2CCOCC2=O)cc1 ZINC000725244436 537997657 /nfs/dbraw/zinc/99/76/57/537997657.db2.gz PWDFTGJQHJHDGF-UHFFFAOYSA-N 0 0 216.240 1.116 10 30 BDEERN CC#CCN1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000119272614 348208396 /nfs/dbraw/zinc/20/83/96/348208396.db2.gz TVDWVLLWWOYTKO-AWEZNQCLSA-N 0 0 247.342 1.224 10 30 BDEERN CC#CC#C/C=C1/C=C[C@]2(CCCO2)O1 ZINC000031350757 187392419 /nfs/dbraw/zinc/39/24/19/187392419.db2.gz WTRXKCNFPMTAJV-OTAKNEKHSA-N 0 0 200.237 1.990 10 30 BDEERN CC(C)N1CC[C@H](N[C@@H]2CCCC[C@H]2C#N)C1=O ZINC000595696192 348306255 /nfs/dbraw/zinc/30/62/55/348306255.db2.gz AHUNMKSZFGSBBG-XQQFMLRXSA-N 0 0 249.358 1.668 10 30 BDEERN CCN1CC[C@H](N[C@@H]2CCCC[C@@H]2C#N)C1=O ZINC000595689229 348315145 /nfs/dbraw/zinc/31/51/45/348315145.db2.gz KNRHWQNNJAKBGL-UTUOFQBUSA-N 0 0 235.331 1.279 10 30 BDEERN CCn1c(C)nnc1CN1CC[C@@](C)(C#N)C1 ZINC000595842699 348379060 /nfs/dbraw/zinc/37/90/60/348379060.db2.gz YVAMWCRSGMWGQV-LBPRGKRZSA-N 0 0 233.319 1.342 10 30 BDEERN N#Cc1ccc(Cl)c(N2CCC(=O)CC2)n1 ZINC000669381987 538002733 /nfs/dbraw/zinc/00/27/33/538002733.db2.gz CVGWFRDNSURPBM-UHFFFAOYSA-N 0 0 235.674 1.776 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000596083750 348431789 /nfs/dbraw/zinc/43/17/89/348431789.db2.gz VQIIZNINGKYSBS-KOLCDFICSA-N 0 0 246.314 1.048 10 30 BDEERN CCc1nc(C#N)cc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000596083752 348431868 /nfs/dbraw/zinc/43/18/68/348431868.db2.gz VQIIZNINGKYSBS-ONGXEEELSA-N 0 0 246.314 1.048 10 30 BDEERN C#Cc1cccc(NC=CC(=O)OC)c1 ZINC000206610378 348656607 /nfs/dbraw/zinc/65/66/07/348656607.db2.gz QHUHBTIOFHBSNA-FPLPWBNLSA-N 0 0 201.225 1.767 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(CO)cc1 ZINC000597341846 348720873 /nfs/dbraw/zinc/72/08/73/348720873.db2.gz ZKZJTMKCMLPDAD-STQMWFEESA-N 0 0 244.294 1.601 10 30 BDEERN C=C[C@@H]1CN(C(=O)C(F)(F)F)CC1=C ZINC000039055356 348802119 /nfs/dbraw/zinc/80/21/19/348802119.db2.gz AKFFLQSWWGHCQN-SSDOTTSWSA-N 0 0 205.179 1.749 10 30 BDEERN COc1cccc(OC)c1[C@@]1(C)O[C@@H]1C#N ZINC000669384331 538015802 /nfs/dbraw/zinc/01/58/02/538015802.db2.gz TUBWYEIPJXRNKO-PWSUYJOCSA-N 0 0 219.240 1.841 10 30 BDEERN CO[C@@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000209500338 349051007 /nfs/dbraw/zinc/05/10/07/349051007.db2.gz XAIXKICCDVTSDD-RKDXNWHRSA-N 0 0 229.276 1.210 10 30 BDEERN Cc1nccnc1CN[C@@H]1CCCC[C@@H]1C#N ZINC000598672518 349019659 /nfs/dbraw/zinc/01/96/59/349019659.db2.gz ABBGURMMRFLMRA-VXGBXAGGSA-N 0 0 230.315 1.957 10 30 BDEERN C#CC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000145217863 538029793 /nfs/dbraw/zinc/02/97/93/538029793.db2.gz FGOMRBJADPNLSB-SECBINFHSA-N 0 0 223.272 1.588 10 30 BDEERN CN(C)C(=O)N1CCc2onc(CS)c2C1 ZINC000725253083 538036199 /nfs/dbraw/zinc/03/61/99/538036199.db2.gz VUUGPGNYDIYFGT-UHFFFAOYSA-N 0 0 241.316 1.144 10 30 BDEERN N#CCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000160644212 349279660 /nfs/dbraw/zinc/27/96/60/349279660.db2.gz GEZLUEUOEQVSAH-JQWIXIFHSA-N 0 0 222.288 1.054 10 30 BDEERN CCOC(=O)[C@H]1c2cccc(C#N)c2NC1=O ZINC000725256268 538057082 /nfs/dbraw/zinc/05/70/82/538057082.db2.gz ZVUWPSRRFYWIBQ-VIFPVBQESA-N 0 0 230.223 1.157 10 30 BDEERN COCCN(CC#N)C[C@H]1CCC[C@@H](O)C1 ZINC000316477291 350219203 /nfs/dbraw/zinc/21/92/03/350219203.db2.gz LZAOVDPMICUWAD-NWDGAFQWSA-N 0 0 226.320 1.009 10 30 BDEERN CC(C)(C)OC(=O)N1CC([C@@H]2C[C@H]2C=O)C1 ZINC000217743660 350236695 /nfs/dbraw/zinc/23/66/95/350236695.db2.gz YQYJEADAKMEMTI-WCBMZHEXSA-N 0 0 225.288 1.688 10 30 BDEERN Cc1nccn1Cc1ccc(/C(N)=N/O)cc1 ZINC000019515477 180269012 /nfs/dbraw/zinc/26/90/12/180269012.db2.gz JSXNNKOWWMGAKN-UHFFFAOYSA-N 0 0 230.271 1.334 10 30 BDEERN Cc1nn(C)c2nc(Cl)c(/C=N/O)cc12 ZINC000059180655 180363837 /nfs/dbraw/zinc/36/38/37/180363837.db2.gz DCANCGOHENLIHG-NYYWCZLTSA-N 0 0 224.651 1.738 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CC(F)(F)F ZINC000061888606 350532120 /nfs/dbraw/zinc/53/21/20/350532120.db2.gz BMHYKHQKCCTXAT-BQBZGAKWSA-N 0 0 220.194 1.747 10 30 BDEERN CC[C@H]1SCCS[C@H]1/C(N)=N/O ZINC000228060660 350527191 /nfs/dbraw/zinc/52/71/91/350527191.db2.gz TVTRYISVKYAXPD-PHDIDXHHSA-N 0 0 206.336 1.360 10 30 BDEERN Cc1ccccc1S(=O)(=O)C[C@@H]1CO1 ZINC000228456052 350542560 /nfs/dbraw/zinc/54/25/60/350542560.db2.gz ZEOVWQBDYBLQSF-VIFPVBQESA-N 0 0 212.270 1.168 10 30 BDEERN C/C(Cl)=C/[C@H](C#N)NC(=O)c1cncnc1 ZINC000089224046 187453635 /nfs/dbraw/zinc/45/36/35/187453635.db2.gz FLIRLDVYCINNDB-RMGQIXRRSA-N 0 0 236.662 1.241 10 30 BDEERN Cc1cc(I)cnc1C#N ZINC000113922238 187463595 /nfs/dbraw/zinc/46/35/95/187463595.db2.gz AMFYBHNXSRDWAL-UHFFFAOYSA-N 0 0 244.035 1.866 10 30 BDEERN COC(=O)N1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616603448 350790266 /nfs/dbraw/zinc/79/02/66/350790266.db2.gz XDUZAKWOQYSHHV-GFCCVEGCSA-N 0 0 246.266 1.698 10 30 BDEERN CC(=O)N1CC[C@@H](c2cccc(C#N)c2)C1 ZINC000616611098 350809805 /nfs/dbraw/zinc/80/98/05/350809805.db2.gz ANFBOQVMZXOQPE-CYBMUJFWSA-N 0 0 214.268 1.894 10 30 BDEERN SCCc1csc(N2CCOCC2)n1 ZINC000306735666 350905879 /nfs/dbraw/zinc/90/58/79/350905879.db2.gz WJSWAQWYUUUAPX-UHFFFAOYSA-N 0 0 230.358 1.452 10 30 BDEERN C#C[C@@H]([NH3+])c1coc(Br)c1 ZINC000306748718 350934365 /nfs/dbraw/zinc/93/43/65/350934365.db2.gz CTRWLJJBYVINIJ-ZCFIWIBFSA-N 0 0 200.035 1.675 10 30 BDEERN O=C(C1=COCC1)[C@@H](O)C1CCCCC1 ZINC000306723904 350891288 /nfs/dbraw/zinc/89/12/88/350891288.db2.gz HUKQRLXDDVQVID-NSHDSACASA-N 0 0 210.273 1.801 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000296203073 180528486 /nfs/dbraw/zinc/52/84/86/180528486.db2.gz VLYFZYGPULQTQS-QPUJVOFHSA-N 0 0 248.282 1.445 10 30 BDEERN CCC(=O)[C@@H](C)n1cccc(C#N)c1=O ZINC000306771279 351007833 /nfs/dbraw/zinc/00/78/33/351007833.db2.gz CGSJKIIBLOXCIX-MRVPVSSYSA-N 0 0 204.229 1.260 10 30 BDEERN CNc1cc(Br)cnc1C#N ZINC000222696932 351007008 /nfs/dbraw/zinc/00/70/08/351007008.db2.gz HGRVDUJHWHQKTQ-UHFFFAOYSA-N 0 0 212.050 1.757 10 30 BDEERN N#C[C@@H](CO)c1ncnc2sccc21 ZINC000063064234 351046249 /nfs/dbraw/zinc/04/62/49/351046249.db2.gz YVZNPNUHSAGDNQ-LURJTMIESA-N 0 0 205.242 1.291 10 30 BDEERN C[C@@H](C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000336714636 351104462 /nfs/dbraw/zinc/10/44/62/351104462.db2.gz PFACNASKCXMAGY-ONGXEEELSA-N 0 0 232.287 1.243 10 30 BDEERN CC(=O)N1CCN[C@H](c2ccc(C#N)cc2)C1 ZINC000616634954 351117752 /nfs/dbraw/zinc/11/77/52/351117752.db2.gz GKKFZHCUKRUGRD-ZDUSSCGKSA-N 0 0 229.283 1.051 10 30 BDEERN CN1CCOC[C@H]1c1ccccc1C#N ZINC000616642173 351153576 /nfs/dbraw/zinc/15/35/76/351153576.db2.gz XXYSEQWVLFGIFH-LBPRGKRZSA-N 0 0 202.257 1.561 10 30 BDEERN CCn1nc(C)cc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000090123522 363012608 /nfs/dbraw/zinc/01/26/08/363012608.db2.gz QWWNQRNKHORXML-MNOVXSKESA-N 0 0 246.314 1.634 10 30 BDEERN N#Cc1ccccc1[C@@H]1COCCCN1C(N)=O ZINC000616649230 351177531 /nfs/dbraw/zinc/17/75/31/351177531.db2.gz SOIRDNHWJLWNCN-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN CCc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)n(C)n1 ZINC000090126276 363013850 /nfs/dbraw/zinc/01/38/50/363013850.db2.gz WEDPTGBIGWCIAC-KOLCDFICSA-N 0 0 246.314 1.405 10 30 BDEERN CCCCCCCC[S@](=O)C[C@@H](O)CO ZINC000071788555 168655086 /nfs/dbraw/zinc/65/50/86/168655086.db2.gz RIFTWNDKDOBMLN-XHDPSFHLSA-N 0 0 236.377 1.449 10 30 BDEERN CC1(C)C[C@@](O)(CCC=O)C(C)(C)O1 ZINC000306822629 351128618 /nfs/dbraw/zinc/12/86/18/351128618.db2.gz NNTLGUGEMTUNNJ-NSHDSACASA-N 0 0 200.278 1.674 10 30 BDEERN COC(=O)N1CCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616639795 351142940 /nfs/dbraw/zinc/14/29/40/351142940.db2.gz MXBACSHAXQSURG-GFCCVEGCSA-N 0 0 246.266 1.698 10 30 BDEERN O=C[C@H]1CCCCN1c1ncc(Cl)cn1 ZINC000168105470 351295198 /nfs/dbraw/zinc/29/51/98/351295198.db2.gz BCPHBFDXKANXHQ-SECBINFHSA-N 0 0 225.679 1.688 10 30 BDEERN NN=C(NC1CC1)c1csc(Cl)c1 ZINC000306890541 351299215 /nfs/dbraw/zinc/29/92/15/351299215.db2.gz ZCQTXAVOQIIICZ-UHFFFAOYSA-N 0 0 215.709 1.774 10 30 BDEERN C#CC(C)(C)NC(=O)c1cnc(Cl)nc1 ZINC000306875845 351270678 /nfs/dbraw/zinc/27/06/78/351270678.db2.gz BIWZQYYSAKXWDX-UHFFFAOYSA-N 0 0 223.663 1.272 10 30 BDEERN C[C@H](C#N)NC(=O)c1csc(Cl)n1 ZINC000307001853 351412576 /nfs/dbraw/zinc/41/25/76/351412576.db2.gz CDJUUCDIWKMSJC-SCSAIBSYSA-N 0 0 215.665 1.438 10 30 BDEERN CS/C(=N\C#N)N[C@@H]1CSC1(C)C ZINC000307146098 351498702 /nfs/dbraw/zinc/49/87/02/351498702.db2.gz GXEQAFLVKYTQNH-ZCFIWIBFSA-N 0 0 215.347 1.670 10 30 BDEERN Cc1cccc(S(=O)(=O)C[C@@H](C)C#N)c1 ZINC000020223387 187490336 /nfs/dbraw/zinc/49/03/36/187490336.db2.gz MDVSFYNOUSFYHJ-JTQLQIEISA-N 0 0 223.297 1.928 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@@H](C)CC1(C)C ZINC000307248261 351756395 /nfs/dbraw/zinc/75/63/95/351756395.db2.gz FADINQFKFODFII-JGVFFNPUSA-N 0 0 201.335 1.952 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@@H](SCC(N)=O)C1 ZINC000300878068 363092114 /nfs/dbraw/zinc/09/21/14/363092114.db2.gz YQRVGHZOHUYIKU-VGMNWLOBSA-N 0 0 212.318 1.533 10 30 BDEERN CSC(=N[C@H]1CCS[C@@H]1C)NC#N ZINC000307300073 351918265 /nfs/dbraw/zinc/91/82/65/351918265.db2.gz RXLCWBPNJGGUJU-RQJHMYQMSA-N 0 0 215.347 1.670 10 30 BDEERN C#C[C@@H](NC)c1nscc1Br ZINC000404717831 351921874 /nfs/dbraw/zinc/92/18/74/351921874.db2.gz BLXPPAUZEKSADF-ZCFIWIBFSA-N 0 0 231.118 1.799 10 30 BDEERN C=CC(=O)c1cnn(C)c1Br ZINC000307308377 351948549 /nfs/dbraw/zinc/94/85/49/351948549.db2.gz HKEBBWNPIRPCPB-UHFFFAOYSA-N 0 0 215.050 1.551 10 30 BDEERN O=C[C@@H](O)Cc1ccc(Br)o1 ZINC000307320678 351999766 /nfs/dbraw/zinc/99/97/66/351999766.db2.gz PCSJFNLYGWWSKB-YFKPBYRVSA-N 0 0 219.034 1.144 10 30 BDEERN OCC#Cc1c(F)c(F)ccc1Cl ZINC000307351987 352259099 /nfs/dbraw/zinc/25/90/99/352259099.db2.gz LMLOSCYFZDIUMG-UHFFFAOYSA-N 0 0 202.587 1.962 10 30 BDEERN CC(Cc1ccccc1)=NNC(N)=S ZINC000004017669 352556163 /nfs/dbraw/zinc/55/61/63/352556163.db2.gz CAWKBLMEVRWTLR-UHFFFAOYSA-N 0 0 207.302 1.438 10 30 BDEERN CC[C@H](S)C(=O)N1C[C@@H](C)C[C@H]1C ZINC000307441496 352597185 /nfs/dbraw/zinc/59/71/85/352597185.db2.gz AGQGYPHMFOWJBM-YIZRAAEISA-N 0 0 201.335 1.952 10 30 BDEERN N#C[C@@H]1CCCCC[C@@H]1SCC(N)=O ZINC000300829539 352575877 /nfs/dbraw/zinc/57/58/77/352575877.db2.gz OGZOUJVJRGWWDK-IUCAKERBSA-N 0 0 212.318 1.677 10 30 BDEERN N#Cc1ccc(F)c(I)n1 ZINC000307493722 352624937 /nfs/dbraw/zinc/62/49/37/352624937.db2.gz LEQFENUTEMBXEA-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN CCNC(=S)NN=C1CCSCC1 ZINC000307520673 352633876 /nfs/dbraw/zinc/63/38/76/352633876.db2.gz RKVVJVWMQLCGNY-UHFFFAOYSA-N 0 0 217.363 1.353 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CC[C@H]1C[C@H]12 ZINC000308873086 538105584 /nfs/dbraw/zinc/10/55/84/538105584.db2.gz SZFOSVUCFURMSW-QCMRWSPLSA-N 0 0 210.273 1.897 10 30 BDEERN Cc1cc(N/C(N)=N/O)c(Cl)cc1F ZINC000307692916 352961364 /nfs/dbraw/zinc/96/13/64/352961364.db2.gz SJJCSEDVYHFDQO-UHFFFAOYSA-N 0 0 217.631 1.903 10 30 BDEERN N#CC[C@]1(O)CCO[C@H](C(F)(F)F)C1 ZINC000306245677 352999447 /nfs/dbraw/zinc/99/94/47/352999447.db2.gz UZKUKMPPMMJHIV-BQBZGAKWSA-N 0 0 209.167 1.372 10 30 BDEERN O=C[C@]1(Cc2ncccn2)CCCOC1 ZINC000306351078 353006717 /nfs/dbraw/zinc/00/67/17/353006717.db2.gz XBFOTPZHZZGGLX-LLVKDONJSA-N 0 0 206.245 1.015 10 30 BDEERN Cc1cc(N/C(N)=N/O)ccc1Br ZINC000052833519 353108978 /nfs/dbraw/zinc/10/89/78/353108978.db2.gz SRYKBNRXFIVQSY-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN N/C(=N\O)Nc1cc(Cl)ccc1F ZINC000052833694 353109227 /nfs/dbraw/zinc/10/92/27/353109227.db2.gz NMAOJDCTOMGJSF-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN N#C[C@]1(CCC2CC2)CCS(=O)(=O)C1 ZINC000307738232 353122582 /nfs/dbraw/zinc/12/25/82/353122582.db2.gz WIOMRAASUSFOHA-JTQLQIEISA-N 0 0 213.302 1.505 10 30 BDEERN C#C[C@@H](C)Nc1cc(Br)ncn1 ZINC000229335181 353126172 /nfs/dbraw/zinc/12/61/72/353126172.db2.gz JKXBSOGHKAQBBL-ZCFIWIBFSA-N 0 0 226.077 1.673 10 30 BDEERN C/C(=N/N)c1ccc(Br)cc1O ZINC000307737794 353121771 /nfs/dbraw/zinc/12/17/71/353121771.db2.gz VJLCMUFTFXCONE-WZUFQYTHSA-N 0 0 229.077 1.837 10 30 BDEERN C=C(C(=O)OCC)[C@H](O)c1ccc(F)cc1 ZINC000019836024 188059209 /nfs/dbraw/zinc/05/92/09/188059209.db2.gz XINUPRYDLRIOMC-NSHDSACASA-N 0 0 224.231 1.978 10 30 BDEERN C/C(=N\n1c(C)nnc1C)c1cccnc1 ZINC000028350230 188059916 /nfs/dbraw/zinc/05/99/16/188059916.db2.gz BVPPNOBNPRCLNA-OVCLIPMQSA-N 0 0 215.260 1.562 10 30 BDEERN CC(C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000232671839 353161995 /nfs/dbraw/zinc/16/19/95/353161995.db2.gz VDKOQLWNEMEIPQ-UHFFFAOYSA-N 0 0 206.205 1.682 10 30 BDEERN CC(=O)NCCNc1ccccc1C#N ZINC000035139561 188101084 /nfs/dbraw/zinc/10/10/84/188101084.db2.gz OFQKJNUYHVKJEA-UHFFFAOYSA-N 0 0 203.245 1.106 10 30 BDEERN N#CCc1ccc(OC[C@H]2CNC(=O)O2)cc1 ZINC000020253695 188108454 /nfs/dbraw/zinc/10/84/54/188108454.db2.gz LEWXQJWCBCNZNR-LLVKDONJSA-N 0 0 232.239 1.240 10 30 BDEERN CC(=O)OCc1ccc2c(c1)C(=O)C=CC2=O ZINC000027766097 188109816 /nfs/dbraw/zinc/10/98/16/188109816.db2.gz HRESUFPQYLCUNI-UHFFFAOYSA-N 0 0 230.219 1.685 10 30 BDEERN CC(C)N(CCC#N)C(=O)Cc1ccccc1N ZINC000036798130 188112813 /nfs/dbraw/zinc/11/28/13/188112813.db2.gz KCRBUYUWTXCKIU-UHFFFAOYSA-N 0 0 245.326 1.962 10 30 BDEERN COc1ccc([C@@H](C#N)NC(C)C)cc1O ZINC000036924712 188113091 /nfs/dbraw/zinc/11/30/91/188113091.db2.gz JDPSCMLPKSVLQP-SNVBAGLBSA-N 0 0 220.272 1.963 10 30 BDEERN COc1ccc([C@H](C#N)NC(C)C)cc1O ZINC000036924711 188113247 /nfs/dbraw/zinc/11/32/47/188113247.db2.gz JDPSCMLPKSVLQP-JTQLQIEISA-N 0 0 220.272 1.963 10 30 BDEERN C#CCNC(=O)c1cc(N)c(C)c(F)c1 ZINC000040308612 188113278 /nfs/dbraw/zinc/11/32/78/188113278.db2.gz IOYRNVSPCOOYHT-UHFFFAOYSA-N 0 0 206.220 1.079 10 30 BDEERN CC(=O)CC(=O)N(C)Cc1ccc(C#N)cc1 ZINC000037839282 188114997 /nfs/dbraw/zinc/11/49/97/188114997.db2.gz ABVVJZXHRHCFPZ-UHFFFAOYSA-N 0 0 230.267 1.496 10 30 BDEERN C#CCO/N=C/C1=CCCN(C(=O)OCC)C1 ZINC000038817601 188117605 /nfs/dbraw/zinc/11/76/05/188117605.db2.gz UXHJCZJBOJLVAV-UKTHLTGXSA-N 0 0 236.271 1.411 10 30 BDEERN CC(C)N(CCC#N)c1ccc(C(N)=O)cc1N ZINC000042528851 188120976 /nfs/dbraw/zinc/12/09/76/188120976.db2.gz XDVYLUQKANADJV-UHFFFAOYSA-N 0 0 246.314 1.496 10 30 BDEERN CC(/C=N/O)=C1/C(=O)Nc2ncccc21 ZINC000089222087 188144366 /nfs/dbraw/zinc/14/43/66/188144366.db2.gz RSKIIKXKBLVIDY-OMECLTFGSA-N 0 0 203.201 1.267 10 30 BDEERN C#Cc1n[nH]c2ccc(C(=O)OC)cc12 ZINC000222914994 188144568 /nfs/dbraw/zinc/14/45/68/188144568.db2.gz CCAVYYVKMQAFCC-UHFFFAOYSA-N 0 0 200.197 1.331 10 30 BDEERN N#Cc1cccc(NCc2ccncn2)c1 ZINC000054788650 188126593 /nfs/dbraw/zinc/12/65/93/188126593.db2.gz QVPAPXBNQKFOMF-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCOC[C@H]2C ZINC000301048746 538111213 /nfs/dbraw/zinc/11/12/13/538111213.db2.gz ZGKFXJSJRHJWPJ-ADEWGFFLSA-N 0 0 228.288 1.524 10 30 BDEERN N#CCc1ccc(OCCn2ccc(N)n2)cc1 ZINC000071378779 188130655 /nfs/dbraw/zinc/13/06/55/188130655.db2.gz ILGCUGLSECSGII-UHFFFAOYSA-N 0 0 242.282 1.610 10 30 BDEERN C=CCNC(=O)COc1cccc([C@@H](C)O)c1 ZINC000035627890 166372544 /nfs/dbraw/zinc/37/25/44/166372544.db2.gz XVPUSAASSADNFT-SNVBAGLBSA-N 0 0 235.283 1.421 10 30 BDEERN N#CCc1csc(Br)n1 ZINC000082381367 188138241 /nfs/dbraw/zinc/13/82/41/188138241.db2.gz SDZVWJBEDJCDLZ-UHFFFAOYSA-N 0 0 203.064 1.972 10 30 BDEERN CCc1nccn1-c1ncc([N+](=O)[O-])cc1C#N ZINC000104302718 188151283 /nfs/dbraw/zinc/15/12/83/188151283.db2.gz JDCFEANWPAOYGE-UHFFFAOYSA-N 0 0 243.226 1.610 10 30 BDEERN N#CCCCN1CCc2cc(N)ccc21 ZINC000019874977 188173857 /nfs/dbraw/zinc/17/38/57/188173857.db2.gz RSVQJUWTABEHJJ-UHFFFAOYSA-N 0 0 201.273 1.935 10 30 BDEERN N#Cc1ccc(C(N)=O)c(OC2CC2)c1 ZINC000095734799 188146326 /nfs/dbraw/zinc/14/63/26/188146326.db2.gz CPWUYRUVZAWBRZ-UHFFFAOYSA-N 0 0 202.213 1.198 10 30 BDEERN C#CCNC(=O)[C@H](C)Nc1ccccc1 ZINC000020364763 188175977 /nfs/dbraw/zinc/17/59/77/188175977.db2.gz GIGRHVRYGCSUOR-JTQLQIEISA-N 0 0 202.257 1.236 10 30 BDEERN C=C(Br)CNCc1ccnc(C)n1 ZINC000038037924 188177231 /nfs/dbraw/zinc/17/72/31/188177231.db2.gz VZNQNAXPUHLXET-UHFFFAOYSA-N 0 0 242.120 1.783 10 30 BDEERN C[NH+](C)Cc1ccc(-c2nc(C#N)c[nH]2)o1 ZINC000026979887 188179855 /nfs/dbraw/zinc/17/98/55/188179855.db2.gz CQKBECWVEHMVHI-UHFFFAOYSA-N 0 0 216.244 1.603 10 30 BDEERN C=C1C(C(C)=O)C(=O)N[C@@]1(C)OC(C)C ZINC000027313415 188180542 /nfs/dbraw/zinc/18/05/42/188180542.db2.gz DAGOCOJDRPIXND-NSHDSACASA-N 0 0 211.261 1.163 10 30 BDEERN N#Cc1cccc(CSC[C@H](O)CO)c1 ZINC000058239966 188183034 /nfs/dbraw/zinc/18/30/34/188183034.db2.gz DNJQTQTTWPTSMS-LLVKDONJSA-N 0 0 223.297 1.145 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCO[C@H]2C)n1 ZINC000231904520 188187292 /nfs/dbraw/zinc/18/72/92/188187292.db2.gz NLFCHQQWKKHOGI-WCBMZHEXSA-N 0 0 218.260 1.246 10 30 BDEERN C=CCCC(=O)N1C[C@H](CCC=C)C1=O ZINC000040380324 188215732 /nfs/dbraw/zinc/21/57/32/188215732.db2.gz GINOGVHXZZDXCD-JTQLQIEISA-N 0 0 207.273 1.904 10 30 in-vivo BDEERN C=CCC(=O)[C@H]1CCO[C@@]2(CCOC2)C1 ZINC000128180861 353283620 /nfs/dbraw/zinc/28/36/20/353283620.db2.gz XKOIDAGWJLBWBR-JQWIXIFHSA-N 0 0 210.273 1.717 10 30 BDEERN C#CCn1c2ccccc2nc1C(C)(C)O ZINC000008785912 188225531 /nfs/dbraw/zinc/22/55/31/188225531.db2.gz ZMWIWMQMJXNGOS-UHFFFAOYSA-N 0 0 214.268 1.897 10 30 BDEERN Cc1ncccc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000093655715 353497157 /nfs/dbraw/zinc/49/71/57/353497157.db2.gz BPGCQNPCGTTYRU-JQWIXIFHSA-N 0 0 229.283 1.812 10 30 BDEERN C=C(Br)CN1CC[C@@H]1COC ZINC000293661646 353760495 /nfs/dbraw/zinc/76/04/95/353760495.db2.gz UCTMOHAFXPQDQR-MRVPVSSYSA-N 0 0 220.110 1.616 10 30 BDEERN C#CCC(C)(C)C(=O)N1CCS[C@@H](C)C1 ZINC000185472749 353808585 /nfs/dbraw/zinc/80/85/85/353808585.db2.gz LXSPDVWAKJSWKU-JTQLQIEISA-N 0 0 225.357 2.000 10 30 BDEERN N#CC1(S(=O)(=O)c2ccccc2F)CC1 ZINC000035676703 181030913 /nfs/dbraw/zinc/03/09/13/181030913.db2.gz JAOKOYNGOKOOJC-UHFFFAOYSA-N 0 0 225.244 1.656 10 30 BDEERN N#CCN(CC#N)c1nc(Cl)nc(Cl)n1 ZINC000001607014 181040566 /nfs/dbraw/zinc/04/05/66/181040566.db2.gz NZOVOSMVTZNOMB-UHFFFAOYSA-N 0 0 243.057 1.032 10 30 BDEERN N#C[C@@H]([C@@H]1CCCOC1)N1CCCCC1 ZINC000111322406 181057380 /nfs/dbraw/zinc/05/73/80/181057380.db2.gz HPVMVASJDXSMCH-NEPJUHHUSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@@H](N)CCN1Cc2ccccc2C1 ZINC000062438785 181055240 /nfs/dbraw/zinc/05/52/40/181055240.db2.gz UBXQTCJUQXLKFR-LBPRGKRZSA-N 0 0 201.273 1.243 10 30 BDEERN N#C[C@@H](Cc1ccccc1)C(=O)NC1CC1 ZINC000044808794 181055624 /nfs/dbraw/zinc/05/56/24/181055624.db2.gz SVFIOFXBJRTBKH-LLVKDONJSA-N 0 0 214.268 1.647 10 30 BDEERN N#C[C@@H](Cc1ccccc1)NC[C@@H]1CCCO1 ZINC000037939937 181055755 /nfs/dbraw/zinc/05/57/55/181055755.db2.gz DKVATLILROCVKV-KGLIPLIRSA-N 0 0 230.311 1.890 10 30 BDEERN N#C[C@@H](N)COc1cc(Cl)ccc1[N+](=O)[O-] ZINC000051625641 181056303 /nfs/dbraw/zinc/05/63/03/181056303.db2.gz RCECSHCDECLSSA-SSDOTTSWSA-N 0 0 241.634 1.478 10 30 BDEERN N#C[C@H](N)c1ccc2c(c1)OCCCO2 ZINC000037675199 181064642 /nfs/dbraw/zinc/06/46/42/181064642.db2.gz JGDAWGDDDJFBFW-VIFPVBQESA-N 0 0 204.229 1.371 10 30 BDEERN N#C[C@H](N)CCn1cnc2ccccc21 ZINC000062440142 181064834 /nfs/dbraw/zinc/06/48/34/181064834.db2.gz JPQDPVUOZOGYDP-SECBINFHSA-N 0 0 200.245 1.277 10 30 BDEERN N#C[C@H](NCC(F)(F)F)[C@@H]1CCOC1 ZINC000037970972 181065916 /nfs/dbraw/zinc/06/59/16/181065916.db2.gz MVBWYACYOJBKTL-RQJHMYQMSA-N 0 0 208.183 1.067 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cc(F)ccc1N ZINC000061890558 181060179 /nfs/dbraw/zinc/06/01/79/181060179.db2.gz QJSABLWREFVXKX-QPUJVOFHSA-N 0 0 247.273 1.830 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1csc(N)n1 ZINC000061890408 181060185 /nfs/dbraw/zinc/06/01/85/181060185.db2.gz LVGFJNORUGQXQM-NKWVEPMBSA-N 0 0 236.300 1.147 10 30 BDEERN N#C[C@@](N)(Cn1cccn1)c1ccccc1 ZINC000045206883 181061691 /nfs/dbraw/zinc/06/16/91/181061691.db2.gz PYDJJDAHFDCEEN-GFCCVEGCSA-N 0 0 212.256 1.261 10 30 BDEERN N#C[C@H]1CCCN1C(=O)CCOc1ccccc1 ZINC000057534498 181068823 /nfs/dbraw/zinc/06/88/23/181068823.db2.gz URRLLHMIFZLNIR-GFCCVEGCSA-N 0 0 244.294 1.970 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1ccncc1 ZINC000054824562 181069321 /nfs/dbraw/zinc/06/93/21/181069321.db2.gz CKKJTMJVCBYIJO-NEPJUHHUSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cncnc1 ZINC000061892626 181070143 /nfs/dbraw/zinc/07/01/43/181070143.db2.gz FFCKPBJVPHPROO-GHMZBOCLSA-N 0 0 202.261 1.258 10 30 BDEERN N#Cc1cc2cnn(-c3ccccc3)c2nc1N ZINC000082301254 181094083 /nfs/dbraw/zinc/09/40/83/181094083.db2.gz YYWDAGDSKYTBAK-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN N#Cc1cc(N)cnc1-n1cc(Cl)cn1 ZINC000038053197 181088938 /nfs/dbraw/zinc/08/89/38/181088938.db2.gz KVQKOKMVOXLKCT-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN N#Cc1cc(N)ccc1NC1CCOCC1 ZINC000041021098 181089347 /nfs/dbraw/zinc/08/93/47/181089347.db2.gz NEPONYKOWTTZSH-UHFFFAOYSA-N 0 0 217.272 1.731 10 30 BDEERN N#Cc1cc(N)cnc1NCCc1ccco1 ZINC000042587206 181089573 /nfs/dbraw/zinc/08/95/73/181089573.db2.gz AARGLXGBFHHEAT-UHFFFAOYSA-N 0 0 228.255 1.783 10 30 BDEERN C[C@@]1(C(=O)Nc2cncnc2)CCCNC1=O ZINC000330329842 134004002 /nfs/dbraw/zinc/00/40/02/134004002.db2.gz WSPZZIKEQZCWKY-LLVKDONJSA-N 0 0 234.259 1.821 10 30 BDEERN N#Cc1ccc(C[C@@H]2COCC[C@@H]2O)cc1 ZINC000095078317 181110808 /nfs/dbraw/zinc/11/08/08/181110808.db2.gz SIJIXMUNJDMZPI-OLZOCXBDSA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1ccc([C@]2(O)CCSC2)cc1 ZINC000260627395 259454936 /nfs/dbraw/zinc/45/49/36/259454936.db2.gz SITRGJUKDVGYGK-NSHDSACASA-N 0 0 205.282 1.883 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCC[C@@H]2O)nn1 ZINC000301848554 181124732 /nfs/dbraw/zinc/12/47/32/181124732.db2.gz VMMMQHGGTJDZGX-ZJUUUORDSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1cccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2O3)c1 ZINC000126441881 181136220 /nfs/dbraw/zinc/13/62/20/181136220.db2.gz UPVNDAIJGNNQIR-AGIUHOORSA-N 0 0 242.278 1.608 10 30 BDEERN N#Cc1cccc(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000084233052 181141447 /nfs/dbraw/zinc/14/14/47/181141447.db2.gz XNGVKMBOSYSWDJ-ONGXEEELSA-N 0 0 217.272 1.526 10 30 BDEERN N#Cc1ccccc1NC[C@@H]1COCCO1 ZINC000037999449 181148287 /nfs/dbraw/zinc/14/82/87/181148287.db2.gz OCHDPBXDUKMIDQ-LLVKDONJSA-N 0 0 218.256 1.386 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCO[C@H](C3CC3)C2)n1 ZINC000295086196 181157399 /nfs/dbraw/zinc/15/73/99/181157399.db2.gz RREUSSWYDPFISV-PWSUYJOCSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1ccnc(OCC2CCOCC2)c1 ZINC000052153957 181157802 /nfs/dbraw/zinc/15/78/02/181157802.db2.gz YWKZLZKYTZMTBQ-UHFFFAOYSA-N 0 0 218.256 1.759 10 30 BDEERN N#Cc1cnc(-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000095803097 181161205 /nfs/dbraw/zinc/16/12/05/181161205.db2.gz IONZVJPSZZFVKQ-UHFFFAOYSA-N 0 0 226.195 1.923 10 30 BDEERN N#Cc1cnc(Nc2cc3cc[nH]c3cn2)cn1 ZINC000089219546 181163403 /nfs/dbraw/zinc/16/34/03/181163403.db2.gz ROCWVTQBAPLLMJ-UHFFFAOYSA-N 0 0 236.238 1.968 10 30 BDEERN N#Cc1nc(N[C@@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-] ZINC000302719649 181168473 /nfs/dbraw/zinc/16/84/73/181168473.db2.gz KSZPQPBVGQEOJU-XCBNKYQSSA-N 0 0 248.242 1.187 10 30 BDEERN N#Cc1ncccc1CN1CCSCC1 ZINC000061664258 181170523 /nfs/dbraw/zinc/17/05/23/181170523.db2.gz YBBVNXOYEZUSCU-UHFFFAOYSA-N 0 0 219.313 1.502 10 30 BDEERN N#Cc1nccnc1Oc1cc(F)ccc1N ZINC000054378455 181175431 /nfs/dbraw/zinc/17/54/31/181175431.db2.gz OFXVJGNZOHTLRI-UHFFFAOYSA-N 0 0 230.202 1.862 10 30 BDEERN N#Cc1nn(Cc2ccccc2)c2c1CC(=O)C2 ZINC000059693001 181178098 /nfs/dbraw/zinc/17/80/98/181178098.db2.gz ODZVDNSAENVAKT-UHFFFAOYSA-N 0 0 237.262 1.471 10 30 BDEERN CC(C)c1nccnc1N1CCO[C@@H](C#N)C1 ZINC000413123117 191358057 /nfs/dbraw/zinc/35/80/57/191358057.db2.gz BPSIFICPNDFCSH-JTQLQIEISA-N 0 0 232.287 1.329 10 30 BDEERN N/C(=N\O)c1ccc(COCC2CC2)c(F)c1 ZINC000019870926 181181358 /nfs/dbraw/zinc/18/13/58/181181358.db2.gz QDVWMJUYLZMYOH-UHFFFAOYSA-N 0 0 238.262 1.847 10 30 BDEERN N/C(=N\O)c1ccc(COCC(F)(F)F)cc1 ZINC000019475831 181181367 /nfs/dbraw/zinc/18/13/67/181181367.db2.gz JFNXQVKCVHEENM-UHFFFAOYSA-N 0 0 248.204 1.860 10 30 BDEERN N/C(=N\O)c1cccc(OC[C@@H]2CCCO2)c1 ZINC000019474631 181181480 /nfs/dbraw/zinc/18/14/80/181181480.db2.gz AXGSLLPBCNTGMZ-NSHDSACASA-N 0 0 236.271 1.339 10 30 BDEERN N/C(Cc1ccc(OCC(F)(F)F)cc1)=N\O ZINC000019505561 181183827 /nfs/dbraw/zinc/18/38/27/181183827.db2.gz KPZSNNSGTGKWGM-UHFFFAOYSA-N 0 0 248.204 1.917 10 30 BDEERN N/C(COc1ccc(C(F)(F)F)cc1)=N\O ZINC000034973296 181184242 /nfs/dbraw/zinc/18/42/42/181184242.db2.gz KHOAOAPHZPQDSM-UHFFFAOYSA-N 0 0 234.177 1.831 10 30 BDEERN N/C(CCOc1cccc(Cl)c1)=N\O ZINC000019518230 181182036 /nfs/dbraw/zinc/18/20/36/181182036.db2.gz KXBZVBINMGENOK-UHFFFAOYSA-N 0 0 214.652 1.855 10 30 BDEERN N/C(CCCCn1cnc2ccccc21)=N/O ZINC000049580319 181182477 /nfs/dbraw/zinc/18/24/77/181182477.db2.gz PVJRBDOECSUJAP-UHFFFAOYSA-N 0 0 232.287 1.953 10 30 BDEERN N/C(CCn1cc(-c2ccccc2)cn1)=N\O ZINC000054961467 181182895 /nfs/dbraw/zinc/18/28/95/181182895.db2.gz PBCSZRJSCYJPHI-UHFFFAOYSA-N 0 0 230.271 1.687 10 30 BDEERN N/C(CSc1nc2ccccc2[nH]1)=N\O ZINC000019847819 181183377 /nfs/dbraw/zinc/18/33/77/181183377.db2.gz RJRFWWMJLFAKEK-UHFFFAOYSA-N 0 0 222.273 1.401 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H](O)CC[C@@H]2C)C1 ZINC000399203953 355851930 /nfs/dbraw/zinc/85/19/30/355851930.db2.gz ODMMZRYVVRKHPH-PCQVFGIUSA-N 0 0 236.315 1.298 10 30 BDEERN Cc1cc(N[C@@H](C)CO)c(C#N)c(C)n1 ZINC000087975111 356384940 /nfs/dbraw/zinc/38/49/40/356384940.db2.gz JIMGOCJLKAGGIL-QMMMGPOBSA-N 0 0 205.261 1.363 10 30 BDEERN CC[C@H](CO)Nc1cc(C)nc(C)c1C#N ZINC000087975416 356385448 /nfs/dbraw/zinc/38/54/48/356385448.db2.gz VWTWIIHVOCPMTP-SNVBAGLBSA-N 0 0 219.288 1.753 10 30 BDEERN N#C[C@@H]1Cc2cc(Cl)ccc2C(=O)O1 ZINC000125271359 538468173 /nfs/dbraw/zinc/46/81/73/538468173.db2.gz JXYVBDNHCZULGY-QMMMGPOBSA-N 0 0 207.616 1.945 10 30 BDEERN N#CCC1(CN2CCn3ccnc3C2)CC1 ZINC000088259503 356645114 /nfs/dbraw/zinc/64/51/14/356645114.db2.gz PHSCNZBSNYJITD-UHFFFAOYSA-N 0 0 216.288 1.393 10 30 BDEERN C#C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC ZINC000675051749 538475272 /nfs/dbraw/zinc/47/52/72/538475272.db2.gz BTOZKYFVHAHDEX-VHSXEESVSA-N 0 0 225.288 1.502 10 30 BDEERN COc1cc(F)cc2cc(C#N)c(=O)[nH]c21 ZINC000675067567 538495352 /nfs/dbraw/zinc/49/53/52/538495352.db2.gz ITKDLUPATYWAHC-UHFFFAOYSA-N 0 0 218.187 1.960 10 30 BDEERN Cc1nnc(N2C[C@H]3CCC[C@H]32)c(C#N)c1C ZINC000609965226 356669229 /nfs/dbraw/zinc/66/92/29/356669229.db2.gz LEOHLVHFMVLXLE-ZYHUDNBSSA-N 0 0 228.299 1.954 10 30 BDEERN Cc1cc([N+](=O)[O-])cn2c(C#N)cnc12 ZINC000675072695 538504447 /nfs/dbraw/zinc/50/44/47/538504447.db2.gz GGQPYYKVGHXGKD-UHFFFAOYSA-N 0 0 202.173 1.423 10 30 BDEERN N#Cc1nccnc1N1C[C@H]2CCC[C@H]21 ZINC000609964206 356667937 /nfs/dbraw/zinc/66/79/37/356667937.db2.gz MLYPELPOGITWJS-PSASIEDQSA-N 0 0 200.245 1.337 10 30 BDEERN C#Cc1ccccc1NC(=O)CCOC ZINC000675078684 538516038 /nfs/dbraw/zinc/51/60/38/538516038.db2.gz IUDHLPUQQVJUTG-UHFFFAOYSA-N 0 0 203.241 1.643 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(C)CCOC ZINC000086166068 538551900 /nfs/dbraw/zinc/55/19/00/538551900.db2.gz HCZAXNWJAIRJPU-MNOVXSKESA-N 0 0 216.277 1.524 10 30 BDEERN N#CCC1(Cn2ccc(=O)c(N)c2)CC1 ZINC000133153787 538603090 /nfs/dbraw/zinc/60/30/90/538603090.db2.gz ZRRDIDXCVGOHCG-UHFFFAOYSA-N 0 0 203.245 1.124 10 30 BDEERN COC[C@]1(C2CC2)O[C@]1(C(=O)OC)C(C)C ZINC000087500660 538566927 /nfs/dbraw/zinc/56/69/27/538566927.db2.gz LKMRHSPJLVWKTR-NEPJUHHUSA-N 0 0 228.288 1.380 10 30 BDEERN COC[C@]1(C(C)C)O[C@]1(C(=O)OC)C(C)C ZINC000087500655 538567280 /nfs/dbraw/zinc/56/72/80/538567280.db2.gz OBSOHNWPJQTJDS-NEPJUHHUSA-N 0 0 230.304 1.626 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CCC[C@H](O)[C@H]1C ZINC000385052757 356880010 /nfs/dbraw/zinc/88/00/10/356880010.db2.gz SWJQORNGCOCSHX-MNOVXSKESA-N 0 0 238.331 1.688 10 30 BDEERN Cc1nc(C)c(F)c(NCC2(C#N)CC2)n1 ZINC000390424578 357092700 /nfs/dbraw/zinc/09/27/00/357092700.db2.gz LRGDPAHZJZKRMK-UHFFFAOYSA-N 0 0 220.251 1.370 10 30 BDEERN N#CCC1(CN2CC[N@@H+]3CCCC[C@H]3C2)CC1 ZINC000094439497 357510788 /nfs/dbraw/zinc/51/07/88/357510788.db2.gz UUWUWJNNGMISNG-ZDUSSCGKSA-N 0 0 233.359 1.850 10 30 BDEERN C=C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000685945715 538887012 /nfs/dbraw/zinc/88/70/12/538887012.db2.gz RKFTWIYJNPMOPF-SECBINFHSA-N 0 0 213.277 1.808 10 30 BDEERN CCN(CCC#N)c1ccnc(C(=O)NC)c1 ZINC000042454601 169816623 /nfs/dbraw/zinc/81/66/23/169816623.db2.gz XPHFSMVVLQLBAA-UHFFFAOYSA-N 0 0 232.287 1.181 10 30 BDEERN C[C@H](NC(=O)NCCCCC#N)[C@@H]1CCCO1 ZINC000171733723 134260384 /nfs/dbraw/zinc/26/03/84/134260384.db2.gz OEHCOLPRNJOCAL-QWRGUYRKSA-N 0 0 239.319 1.547 10 30 BDEERN Nc1ccc(C#Cc2ccc3nccn3n2)cc1 ZINC000584592692 358251075 /nfs/dbraw/zinc/25/10/75/358251075.db2.gz ZTFVRPHPGUOCTB-UHFFFAOYSA-N 0 0 234.262 1.711 10 30 BDEERN C#C[C@](OC(C)=O)(C1CC1)C1(C#N)CC1 ZINC000584602848 358260745 /nfs/dbraw/zinc/26/07/45/358260745.db2.gz FBFMBYODWCRPGC-LBPRGKRZSA-N 0 0 203.241 1.635 10 30 BDEERN CCOC(=O)COc1nccc(Cl)c1C#N ZINC000584602958 358261298 /nfs/dbraw/zinc/26/12/98/358261298.db2.gz HANYRKGLDPLDLA-UHFFFAOYSA-N 0 0 240.646 1.549 10 30 BDEERN C#C[C@](O)(c1ccccc1F)C1(C#N)CC1 ZINC000584603396 358261827 /nfs/dbraw/zinc/26/18/27/358261827.db2.gz SUCIDSZYLIDWPU-ZDUSSCGKSA-N 0 0 215.227 1.950 10 30 BDEERN O=C[C@@H](OC(=O)c1ccccc1)C1CC1 ZINC000584603382 358261983 /nfs/dbraw/zinc/26/19/83/358261983.db2.gz SBLIETSTXOJLLI-LLVKDONJSA-N 0 0 204.225 1.821 10 30 BDEERN CCOC(=O)c1ccc(N(C)CC#N)cc1 ZINC000584604530 358262953 /nfs/dbraw/zinc/26/29/53/358262953.db2.gz OUZKXJZBODHREW-UHFFFAOYSA-N 0 0 218.256 1.823 10 30 BDEERN C#Cc1nccnc1C(=O)c1ccccc1 ZINC000584609038 358270029 /nfs/dbraw/zinc/27/00/29/358270029.db2.gz CNHRBSXHGMVSKO-UHFFFAOYSA-N 0 0 208.220 1.689 10 30 BDEERN CO/N=C(\C)c1cc([N+](=O)[O-])ccc1[N+](=O)[O-] ZINC000584609448 358270433 /nfs/dbraw/zinc/27/04/33/358270433.db2.gz PFXMZPLRMHSCSB-UXBLZVDNSA-N 0 0 239.187 1.873 10 30 BDEERN CO/N=C(\C)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000584609286 358270545 /nfs/dbraw/zinc/27/05/45/358270545.db2.gz GWEFBVQQMRLBPZ-KPKJPENVSA-N 0 0 219.200 1.837 10 30 BDEERN CC1=CC(C)=C(C)C(=O)[C@]12CCC(=O)O2 ZINC000584610697 358273866 /nfs/dbraw/zinc/27/38/66/358273866.db2.gz GIURVKCMWNNLHF-LBPRGKRZSA-N 0 0 206.241 1.928 10 30 BDEERN O=C1CCCC[C@@]1(CCC1OCCO1)[N+](=O)[O-] ZINC000584610906 358274470 /nfs/dbraw/zinc/27/44/70/358274470.db2.gz AMOVECNOOJJVPP-NSHDSACASA-N 0 0 243.259 1.298 10 30 BDEERN C#Cc1ccc(OC)cc1C(OC)OC ZINC000584622295 358290153 /nfs/dbraw/zinc/29/01/53/358290153.db2.gz GFJVLKXKDZXELX-UHFFFAOYSA-N 0 0 206.241 1.968 10 30 BDEERN CC[C@@](C)(C#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225821358 358313229 /nfs/dbraw/zinc/31/32/29/358313229.db2.gz DJVTVPKQVNMXKG-NGZCFLSTSA-N 0 0 210.277 1.220 10 30 BDEERN CCOC(=O)CSCC1=CCCCC1=O ZINC000584622448 358290759 /nfs/dbraw/zinc/29/07/59/358290759.db2.gz VGTBQZGVJFDPAI-UHFFFAOYSA-N 0 0 228.313 1.962 10 30 BDEERN O[C@@H]1CC[C@@H](CC#CCO[C@H]2CCCCO2)O1 ZINC000584625608 358294747 /nfs/dbraw/zinc/29/47/47/358294747.db2.gz TWDSRJHFTIUDIA-FRRDWIJNSA-N 0 0 240.299 1.421 10 30 BDEERN N#Cc1cc2nn(-c3ccccc3)c(N)c2cn1 ZINC000584625880 358294853 /nfs/dbraw/zinc/29/48/53/358294853.db2.gz XTLWVPYKAFDBDX-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN COc1ccc(NC(=O)C(C)(C)[N+](=O)[O-])cc1 ZINC000584650330 358305042 /nfs/dbraw/zinc/30/50/42/358305042.db2.gz CDKZRRUNCPFUTR-UHFFFAOYSA-N 0 0 238.243 1.689 10 30 BDEERN C=CC[C@H](O)c1onc(C(=O)OCC)c1C ZINC000584631926 358314092 /nfs/dbraw/zinc/31/40/92/358314092.db2.gz CKFCVAIGPVJHGW-QMMMGPOBSA-N 0 0 225.244 1.769 10 30 BDEERN O=C1C=C[C@@]2(OCC#CCO)CCCCC2=C1 ZINC000584653537 358307724 /nfs/dbraw/zinc/30/77/24/358307724.db2.gz VEIPYJWKQAUAJM-AWEZNQCLSA-N 0 0 232.279 1.377 10 30 BDEERN COc1cccc(-n2ccnc2/C=N/O)c1 ZINC000584656791 358308462 /nfs/dbraw/zinc/30/84/62/358308462.db2.gz AEZZXDGPVXPRAY-MDWZMJQESA-N 0 0 217.228 1.689 10 30 BDEERN C=CCN(C)C/C(=N/O)c1ccccc1 ZINC000584657090 358308837 /nfs/dbraw/zinc/30/88/37/358308837.db2.gz HJQKYRMCAPWQDC-SEYXRHQNSA-N 0 0 204.273 1.983 10 30 BDEERN C=CC[N@@H+](C)[C@@H](C(=O)[O-])c1ccc(OC)nc1 ZINC000584645197 358330212 /nfs/dbraw/zinc/33/02/12/358330212.db2.gz XMLLZVIFQXBTED-LLVKDONJSA-N 0 0 236.271 1.334 10 30 BDEERN C#C/C(=N\c1ccccc1)N(C)S(C)(=O)=O ZINC000584646776 358331812 /nfs/dbraw/zinc/33/18/12/358331812.db2.gz CBYHKPYRWHVGLA-VAWYXSNFSA-N 0 0 236.296 1.241 10 30 BDEERN CN=C(C)Nc1no[n+]([O-])c1-c1ccccc1 ZINC000584635804 358320003 /nfs/dbraw/zinc/32/00/03/358320003.db2.gz XZWKZGXSVQDFFS-UHFFFAOYSA-N 0 0 232.243 1.435 10 30 BDEERN C/N=C1/NC(=O)[C@H](c2ccccc2O)S1 ZINC000584637129 358322229 /nfs/dbraw/zinc/32/22/29/358322229.db2.gz XSYRMFPJRAZLHQ-QMMMGPOBSA-N 0 0 222.269 1.282 10 30 BDEERN C=CCNC(=O)c1snc(N)c1Cl ZINC000584638957 358324448 /nfs/dbraw/zinc/32/44/48/358324448.db2.gz ZCWMHZFPEDVGDS-UHFFFAOYSA-N 0 0 217.681 1.125 10 30 BDEERN CCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O ZINC000043910341 358345806 /nfs/dbraw/zinc/34/58/06/358345806.db2.gz KLVRFQLERJUBFA-VXGBXAGGSA-N 0 0 241.331 1.949 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CCCC1)[C@H]1CCCO1 ZINC000027880651 358440878 /nfs/dbraw/zinc/44/08/78/358440878.db2.gz WEGRVWQQPZWJDB-WDEREUQCSA-N 0 0 236.315 1.754 10 30 BDEERN N#C[C@@H](SC[C@@H](O)CO)C1CCCCC1 ZINC000177421705 134298049 /nfs/dbraw/zinc/29/80/49/134298049.db2.gz XLHRAOCLTJGRRQ-WDEREUQCSA-N 0 0 229.345 1.545 10 30 BDEERN C[C@@H]1CCCC[C@H]1COS(C)(=O)=O ZINC000306165509 358974095 /nfs/dbraw/zinc/97/40/95/358974095.db2.gz VLLWZHMDKPWCPW-BDAKNGLRSA-N 0 0 206.307 1.789 10 30 BDEERN N#CCCN1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000220291947 134301742 /nfs/dbraw/zinc/30/17/42/134301742.db2.gz ZMOMBHARXHLXLX-VXGBXAGGSA-N 0 0 208.305 1.527 10 30 BDEERN CS[C@H](C)CNC(=O)C#CBr ZINC000306193462 359021666 /nfs/dbraw/zinc/02/16/66/359021666.db2.gz LEFXQEHGFXWVCH-ZCFIWIBFSA-N 0 0 236.134 1.210 10 30 BDEERN CN(C)c1ncc(CN[C@@H]2CCC[C@H]2C#N)n1C ZINC000070144171 359043452 /nfs/dbraw/zinc/04/34/52/359043452.db2.gz MQEZCLLGIMXGNH-CMPLNLGQSA-N 0 0 247.346 1.268 10 30 BDEERN CC1(C)OCC[C@H]1NC(=O)C#CBr ZINC000306190894 359014175 /nfs/dbraw/zinc/01/41/75/359014175.db2.gz MFWXKUUDOIZSLE-SSDOTTSWSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@H]1CC[C@H](C)N(C(=O)C#CBr)C1 ZINC000306203233 359292191 /nfs/dbraw/zinc/29/21/91/359292191.db2.gz XKAXGXZRRIGKBY-IUCAKERBSA-N 0 0 244.132 1.989 10 30 BDEERN CC[C@@H](S)C(=O)N[C@H]1CCSC1 ZINC000306214042 359314620 /nfs/dbraw/zinc/31/46/20/359314620.db2.gz XYHYBPLZLDGJNK-NKWVEPMBSA-N 0 0 205.348 1.317 10 30 BDEERN C[C@@H](CS)CN1CCCN(C)C1=O ZINC000306218199 359335881 /nfs/dbraw/zinc/33/58/81/359335881.db2.gz DZUBUNXKMNWCTJ-MRVPVSSYSA-N 0 0 202.323 1.310 10 30 BDEERN N#CC[C@]1(O)CCO[C@@H](C(F)(F)F)C1 ZINC000306245698 359430038 /nfs/dbraw/zinc/43/00/38/359430038.db2.gz UZKUKMPPMMJHIV-RQJHMYQMSA-N 0 0 209.167 1.372 10 30 BDEERN N#Cc1ccc(NC(=O)CS)cc1F ZINC000306248423 359442402 /nfs/dbraw/zinc/44/24/02/359442402.db2.gz UJYKMUSCRZRPFZ-UHFFFAOYSA-N 0 0 210.233 1.566 10 30 BDEERN N#Cc1cnn(-c2nc(Cl)cs2)c1 ZINC000306327894 359610867 /nfs/dbraw/zinc/61/08/67/359610867.db2.gz AQUXKXYFRDGMNA-UHFFFAOYSA-N 0 0 210.649 1.854 10 30 BDEERN C#CCNC1=NC(=O)[C@@H](c2ccccc2C)O1 ZINC000006071947 359664513 /nfs/dbraw/zinc/66/45/13/359664513.db2.gz VZHPEDPLXFLTJL-LLVKDONJSA-N 0 0 228.251 1.172 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000385803810 359693165 /nfs/dbraw/zinc/69/31/65/359693165.db2.gz LFIOJLADJNEFBW-PWSUYJOCSA-N 0 0 246.314 1.633 10 30 BDEERN C=C(Br)CN1C(=O)CC(C)CC1=O ZINC000306358934 359685616 /nfs/dbraw/zinc/68/56/16/359685616.db2.gz AVGUKTWBQRZCPF-UHFFFAOYSA-N 0 0 246.104 1.680 10 30 BDEERN Cc1c[nH]nc1NC(=O)C#CBr ZINC000306402671 359784052 /nfs/dbraw/zinc/78/40/52/359784052.db2.gz QYKSWIHAFRKULO-UHFFFAOYSA-N 0 0 228.049 1.012 10 30 BDEERN C[C@H](C1CC1)N(C)C(=O)C#CBr ZINC000306449878 360018872 /nfs/dbraw/zinc/01/88/72/360018872.db2.gz YMESXVVSSJRDMT-SSDOTTSWSA-N 0 0 230.105 1.599 10 30 BDEERN N#Cc1ccc(CN2CC(O)(C3CC3)C2)c(F)c1 ZINC000089678924 360033677 /nfs/dbraw/zinc/03/36/77/360033677.db2.gz LPHIOMQTNWFZLG-UHFFFAOYSA-N 0 0 246.285 1.654 10 30 BDEERN CCN(CC#N)C[C@H]1Cc2ccccc2O1 ZINC000090874873 360091138 /nfs/dbraw/zinc/09/11/38/360091138.db2.gz DRXQIMYGABCIAG-GFCCVEGCSA-N 0 0 216.284 1.836 10 30 BDEERN CC[C@@H](C)[C@]1(C=O)CCS(=O)(=O)C1 ZINC000306476919 360112771 /nfs/dbraw/zinc/11/27/71/360112771.db2.gz YOBVVZDOBSIACP-BDAKNGLRSA-N 0 0 204.291 1.036 10 30 BDEERN COC(=O)c1ccc(CN[C@@H]2CCC[C@@H]2C#N)[nH]1 ZINC000093085574 360216121 /nfs/dbraw/zinc/21/61/21/360216121.db2.gz QJUVCHUETBIGSE-MWLCHTKSSA-N 0 0 247.298 1.583 10 30 BDEERN C[C@H]1CSC[C@@H]1NC(=O)C#CBr ZINC000306550256 360421368 /nfs/dbraw/zinc/42/13/68/360421368.db2.gz VLTBFZWBBIVVKI-BQBZGAKWSA-N 0 0 248.145 1.210 10 30 BDEERN C=CCn1cc(Br)c(NC(N)=O)n1 ZINC000306571523 360457923 /nfs/dbraw/zinc/45/79/23/360457923.db2.gz OBVUVZJXTGYPSE-UHFFFAOYSA-N 0 0 245.080 1.322 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)CCCNC1 ZINC000238133184 360606805 /nfs/dbraw/zinc/60/68/05/360606805.db2.gz YGSLFUAWXQWPQH-LLVKDONJSA-N 0 0 225.292 1.157 10 30 BDEERN COC(=O)Cc1ccc(Cl)cc1C#N ZINC000238391544 360994333 /nfs/dbraw/zinc/99/43/33/360994333.db2.gz GXDMMYJGRZYIRP-UHFFFAOYSA-N 0 0 209.632 1.927 10 30 BDEERN C=CCNC(=S)Nc1ccc(C=O)cc1 ZINC000006855817 360998454 /nfs/dbraw/zinc/99/84/54/360998454.db2.gz JQBXAHNQWCJLQM-UHFFFAOYSA-N 0 0 220.297 1.972 10 30 BDEERN N#CCc1cncc(O)c1OC(F)(F)F ZINC000238673698 361176210 /nfs/dbraw/zinc/17/62/10/361176210.db2.gz CNWLTNJLRONYAS-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1ccnc(N)c1OC(F)(F)F ZINC000238697730 361180378 /nfs/dbraw/zinc/18/03/78/361180378.db2.gz LMEFLFUQUBATPU-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cc(=O)c(OC(F)(F)F)c[nH]1 ZINC000238727837 361372454 /nfs/dbraw/zinc/37/24/54/361372454.db2.gz BVAKVVPDHFWGLM-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN C[C@@]1(c2cncc(F)c2)CC[C@H](C=O)O1 ZINC000306636119 361385817 /nfs/dbraw/zinc/38/58/17/361385817.db2.gz ATGYSDAJUXBZAI-MNOVXSKESA-N 0 0 209.220 1.814 10 30 BDEERN C[C@@H](CC(F)F)N1C[C@@H](C#N)CC1=O ZINC000306636133 361388060 /nfs/dbraw/zinc/38/80/60/361388060.db2.gz ATLYVUMXWYUSMP-NKWVEPMBSA-N 0 0 202.204 1.402 10 30 BDEERN O=CCOc1cncc(Br)c1 ZINC000070043839 361384334 /nfs/dbraw/zinc/38/43/34/361384334.db2.gz HROBFJROVBCTNC-UHFFFAOYSA-N 0 0 216.034 1.422 10 30 BDEERN N=C1NC(=Nc2ccncc2)c2ccccc21 ZINC000040802487 181337807 /nfs/dbraw/zinc/33/78/07/181337807.db2.gz YGJXWCXCUZUQFU-UHFFFAOYSA-N 0 0 222.251 1.879 10 30 BDEERN CCCCOC[C@@H](O)CN(CC#N)C1CC1 ZINC000434544335 201225767 /nfs/dbraw/zinc/22/57/67/201225767.db2.gz WXISOYTVKMBGAS-LBPRGKRZSA-N 0 0 226.320 1.152 10 30 BDEERN NC(=S)NN=Cc1cc(Cl)cs1 ZINC000252602543 363987064 /nfs/dbraw/zinc/98/70/64/363987064.db2.gz NFTIYTXJJXQXNN-UHFFFAOYSA-N 0 0 219.722 1.569 10 30 BDEERN CC(C)[C@@H]1CC(=NNC(N)=S)CCO1 ZINC000252665018 364756130 /nfs/dbraw/zinc/75/61/30/364756130.db2.gz YVGSEFPEQMDZSD-QMMMGPOBSA-N 0 0 215.322 1.011 10 30 BDEERN CC[C@@]1(C(C)C)O[C@]1(Cl)C(=O)OC ZINC000233963398 541510260 /nfs/dbraw/zinc/51/02/60/541510260.db2.gz KLIUESJEURVZRA-DTWKUNHWSA-N 0 0 206.669 1.930 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000385082216 367785583 /nfs/dbraw/zinc/78/55/83/367785583.db2.gz WWYNJCGAYXXOLO-HOSYDEDBSA-N 0 0 224.304 1.298 10 30 BDEERN CCC(=O)Nc1ccc(OC[C@@H]2CO2)cc1 ZINC000002382857 368369249 /nfs/dbraw/zinc/36/92/49/368369249.db2.gz MNZNEBKXTZPDHG-LLVKDONJSA-N 0 0 221.256 1.813 10 30 BDEERN COC(=O)c1ccc(N2CC(=O)[C@@H](C#N)C2)cc1 ZINC000048552997 368379480 /nfs/dbraw/zinc/37/94/80/368379480.db2.gz SAJFHIWSHJVDNW-JTQLQIEISA-N 0 0 244.250 1.002 10 30 BDEERN N=C(NC(=N)c1ccccn1)c1ccccn1 ZINC000231557896 368417392 /nfs/dbraw/zinc/41/73/92/368417392.db2.gz OPBKCTQRBLGIEK-UHFFFAOYSA-N 0 0 225.255 1.207 10 30 BDEERN CC(=O)O[C@H]1C=CC(=O)[C@@H](c2ccccc2)O1 ZINC000039617229 368407989 /nfs/dbraw/zinc/40/79/89/368407989.db2.gz MHFAKYVHKYQRHH-CHWSQXEVSA-N 0 0 232.235 1.772 10 30 BDEERN COc1cc(C#CCO)c(OC)cc1C ZINC000039118235 368409066 /nfs/dbraw/zinc/40/90/66/368409066.db2.gz PSBYCRXVJZIJMW-UHFFFAOYSA-N 0 0 206.241 1.356 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1cn[nH]c1 ZINC000259736163 370936429 /nfs/dbraw/zinc/93/64/29/370936429.db2.gz FVKWLJNVNWGZQG-SCZZXKLOSA-N 0 0 218.260 1.222 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1ccon1 ZINC000259762406 370941465 /nfs/dbraw/zinc/94/14/65/370941465.db2.gz HKBFJXSPMUJCQJ-BDAKNGLRSA-N 0 0 219.244 1.487 10 30 BDEERN CC(C)(C)OC(=O)N1CCC[C@@]1(C)C=O ZINC000114430321 368939688 /nfs/dbraw/zinc/93/96/88/368939688.db2.gz IAZFNKZRJHARAP-NSHDSACASA-N 0 0 213.277 1.975 10 30 BDEERN C=C[C@@H](OCC(=O)N(C)OC)C(F)(F)F ZINC000114983291 368942811 /nfs/dbraw/zinc/94/28/11/368942811.db2.gz HEKLDVKMLIDKEJ-ZCFIWIBFSA-N 0 0 227.182 1.140 10 30 BDEERN CC(=O)N1CCCO[C@H](c2ccc(C#N)cc2)C1 ZINC000616681685 369111391 /nfs/dbraw/zinc/11/13/91/369111391.db2.gz STKKUFHNKGHBLA-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CCN(CCC#N)c1nc2ccccn2c1CO ZINC000042450972 169817068 /nfs/dbraw/zinc/81/70/68/169817068.db2.gz URLWXCVWEKYKSN-UHFFFAOYSA-N 0 0 244.298 1.567 10 30 BDEERN N#CCC1(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)CC1 ZINC000404051865 369418786 /nfs/dbraw/zinc/41/87/86/369418786.db2.gz FKNJYSSZKMKDMM-QWRGUYRKSA-N 0 0 244.294 1.631 10 30 BDEERN C[C@H]1CC(CNc2ccc(C#N)nn2)C[C@H](C)O1 ZINC000619589760 369487823 /nfs/dbraw/zinc/48/78/23/369487823.db2.gz GSTNKZAKTNAJGV-UWVGGRQHSA-N 0 0 246.314 1.386 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@@H]1CCCO[C@H]1C ZINC000251219664 369737967 /nfs/dbraw/zinc/73/79/67/369737967.db2.gz XKKIJRBVFWQSBB-KXUCPTDWSA-N 0 0 210.277 1.077 10 30 BDEERN N#Cc1cc(-c2cnccn2)nn1CCF ZINC000409443784 369979824 /nfs/dbraw/zinc/97/98/24/369979824.db2.gz UFEFWLUMQAWYFL-UHFFFAOYSA-N 0 0 217.207 1.181 10 30 BDEERN CCc1nc(C#N)cc(NC[C@@H](O)C(C)(C)C)n1 ZINC000308376286 370134040 /nfs/dbraw/zinc/13/40/40/370134040.db2.gz NRTXDBHHROVDKO-SNVBAGLBSA-N 0 0 248.330 1.730 10 30 BDEERN CC(C)(C#N)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252979024 370144100 /nfs/dbraw/zinc/14/41/00/370144100.db2.gz FUTWATFZQSITQX-ILWJIGKKSA-N 0 0 206.289 1.698 10 30 BDEERN N#Cc1nccnc1N[C@@H]1CCC[C@H](O)C1 ZINC000309578967 370231555 /nfs/dbraw/zinc/23/15/55/370231555.db2.gz PQINGRFSVYFJIA-BDAKNGLRSA-N 0 0 218.260 1.064 10 30 BDEERN C=CCNC(=O)N1CCC(c2ccnn2C)CC1 ZINC000154819840 371175348 /nfs/dbraw/zinc/17/53/48/371175348.db2.gz YQGUOZLNWZMDLU-UHFFFAOYSA-N 0 0 248.330 1.495 10 30 BDEERN N#Cc1cc(Cl)nc(Sc2nc[nH]n2)c1 ZINC000215551015 371576707 /nfs/dbraw/zinc/57/67/07/371576707.db2.gz ILCVISLJIMLMQY-UHFFFAOYSA-N 0 0 237.675 1.876 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225790181 371578562 /nfs/dbraw/zinc/57/85/62/371578562.db2.gz WPOCVAKCQKZQCQ-IVZWLZJFSA-N 0 0 210.277 1.220 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@]1(C)CCCS1 ZINC000131648040 371640109 /nfs/dbraw/zinc/64/01/09/371640109.db2.gz BZSALWAWRBZCKU-ONGXEEELSA-N 0 0 211.330 1.800 10 30 BDEERN C[C@@H](CO)Sc1ccc(N)cc1C#N ZINC000162339297 371660329 /nfs/dbraw/zinc/66/03/29/371660329.db2.gz YQHOZZUYFNUTRL-ZETCQYMHSA-N 0 0 208.286 1.613 10 30 BDEERN CS(=O)(=O)Cc1cc(N)c(C#N)cc1Cl ZINC000131864382 371699773 /nfs/dbraw/zinc/69/97/73/371699773.db2.gz XFNDZMJYQPOWSZ-UHFFFAOYSA-N 0 0 244.703 1.338 10 30 BDEERN CC(C)(C=O)C[N@@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000227020661 371768607 /nfs/dbraw/zinc/76/86/07/371768607.db2.gz DDFDBWSKBIQVEQ-GHMZBOCLSA-N 0 0 211.305 1.465 10 30 BDEERN N#Cc1cnn(-c2ncccc2Br)c1 ZINC000217629024 371988884 /nfs/dbraw/zinc/98/88/84/371988884.db2.gz KIMYRGUMXACRLV-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN C#C[C@@H](N)c1ncccc1Br ZINC000133198910 372004723 /nfs/dbraw/zinc/00/47/23/372004723.db2.gz MKAQGSBIQUYMPP-SSDOTTSWSA-N 0 0 211.062 1.477 10 30 BDEERN CSc1ccc(CN=Nc2nncn2N)cc1 ZINC000004189254 372161027 /nfs/dbraw/zinc/16/10/27/372161027.db2.gz PYINOPZCOIHBMD-UHFFFAOYSA-N 0 0 248.315 1.160 10 30 BDEERN CC(C)Nc1sc(C#N)c(N)c1C#N ZINC000059606782 372201911 /nfs/dbraw/zinc/20/19/11/372201911.db2.gz ANYUZQCDJLLVSM-UHFFFAOYSA-N 0 0 206.274 1.894 10 30 BDEERN Cn1ccnc1CCNc1ccc(C#N)cc1 ZINC000040639718 373567785 /nfs/dbraw/zinc/56/77/85/373567785.db2.gz ZUUXAJCQBZVQBS-UHFFFAOYSA-N 0 0 226.283 1.946 10 30 BDEERN C#CCOc1cc2c(cc1C=O)OCO2 ZINC000042875610 374294638 /nfs/dbraw/zinc/29/46/38/374294638.db2.gz YTJIBPHGARVTET-UHFFFAOYSA-N 0 0 204.181 1.240 10 30 BDEERN O=C(Nc1ccc(C#CCO)cc1)c1cc[nH]n1 ZINC000062778180 182353173 /nfs/dbraw/zinc/35/31/73/182353173.db2.gz GLBFQHZTTSJJTJ-UHFFFAOYSA-N 0 0 241.250 1.006 10 30 BDEERN O=C(Nc1ncc[nH]1)c1ccc(C#CCO)cc1 ZINC000104110949 182399957 /nfs/dbraw/zinc/39/99/57/182399957.db2.gz LJQIVOIMKRMZLE-UHFFFAOYSA-N 0 0 241.250 1.006 10 30 BDEERN O=C([O-])[C@H](CS)C[C@@H]1CCC[NH2+]C1 ZINC000028897575 182525663 /nfs/dbraw/zinc/52/56/63/182525663.db2.gz XILWRBHKVRYWMD-YUMQZZPRSA-N 0 0 203.307 1.007 10 30 BDEERN O=CCCNC(=O)COc1ccc(Cl)cc1 ZINC000019780553 182850557 /nfs/dbraw/zinc/85/05/57/182850557.db2.gz FBWJMCHYUNDPQB-UHFFFAOYSA-N 0 0 241.674 1.424 10 30 BDEERN OCC#Cc1ccc(Cn2cccn2)c(F)c1 ZINC000049618943 183032029 /nfs/dbraw/zinc/03/20/29/183032029.db2.gz DRLNKTXYZZBYPU-UHFFFAOYSA-N 0 0 230.242 1.414 10 30 BDEERN CCCN(CC(=O)NC)c1ccc(N)cc1C#N ZINC000042405994 169096808 /nfs/dbraw/zinc/09/68/08/169096808.db2.gz NQXLFKNOQMEIOI-UHFFFAOYSA-N 0 0 246.314 1.103 10 30 BDEERN CCCNC(=O)NCc1ccccc1C#CCO ZINC000049589768 169237222 /nfs/dbraw/zinc/23/72/22/169237222.db2.gz QGOUICLKQMTHAO-UHFFFAOYSA-N 0 0 246.310 1.240 10 30 BDEERN CCCOc1cccc([C@H](C#N)NCCO)c1 ZINC000020176616 169325738 /nfs/dbraw/zinc/32/57/38/169325738.db2.gz FDKUPJWYMVSMJE-ZDUSSCGKSA-N 0 0 234.299 1.622 10 30 BDEERN CCCS(=O)(=O)c1ccc(C#N)cc1 ZINC000096887409 169333704 /nfs/dbraw/zinc/33/37/04/169333704.db2.gz XRKRWBOJZQIJHT-UHFFFAOYSA-N 0 0 209.270 1.742 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@H](C=O)[C@H](F)C1 ZINC000095616699 166651895 /nfs/dbraw/zinc/65/18/95/166651895.db2.gz ISILDNBHAGUQFT-DTWKUNHWSA-N 0 0 231.267 1.780 10 30 BDEERN CC(C)C[C@H]1CN(C(=O)CC#N)CC[C@@H]1O ZINC000409435292 383837044 /nfs/dbraw/zinc/83/70/44/383837044.db2.gz UBOVSPZOTMIPLV-QWRGUYRKSA-N 0 0 224.304 1.156 10 30 BDEERN CCc1nn(C)cc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000221000741 383919567 /nfs/dbraw/zinc/91/95/67/383919567.db2.gz VFLOZMKZGBQOMT-SKDRFNHKSA-N 0 0 246.314 1.405 10 30 BDEERN Cc1ccc(S(=O)(=O)OCCCCO)cc1 ZINC000001694265 383924995 /nfs/dbraw/zinc/92/49/95/383924995.db2.gz STLYIJKWJRYPCI-UHFFFAOYSA-N 0 0 244.312 1.473 10 30 BDEERN C[C@@H]1CC(CNc2ccncc2C#N)C[C@@H](C)O1 ZINC000557670562 383980350 /nfs/dbraw/zinc/98/03/50/383980350.db2.gz DIJDDVKFYFWBKL-GHMZBOCLSA-N 0 0 245.326 1.991 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)Cc1cccc(OCC#N)c1 ZINC000089761250 383993198 /nfs/dbraw/zinc/99/31/98/383993198.db2.gz CGRJJNOYBKJUAN-MFKMUULPSA-N 0 0 244.294 1.656 10 30 BDEERN O=C(/C=N/N1CCOCC1)c1ccccc1 ZINC000002014737 383944091 /nfs/dbraw/zinc/94/40/91/383944091.db2.gz LWBDLDRSUCFTEB-JLHYYAGUSA-N 0 0 218.256 1.187 10 30 BDEERN C[C@H](NC(=O)c1ccc(C#N)o1)[C@H]1CCCO1 ZINC000335071742 384019165 /nfs/dbraw/zinc/01/91/65/384019165.db2.gz UGOUDBDUWNPJHV-WCBMZHEXSA-N 0 0 234.255 1.449 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000408077283 134386528 /nfs/dbraw/zinc/38/65/28/134386528.db2.gz VPGAYUBFJWYJJK-ZSBIGDGJSA-N 0 0 238.331 1.952 10 30 BDEERN CCOC(=O)CCNc1cc(C)nc(C)c1C#N ZINC000157494108 384014245 /nfs/dbraw/zinc/01/42/45/384014245.db2.gz HULDUDLVLVDCKD-UHFFFAOYSA-N 0 0 247.298 1.935 10 30 BDEERN CC(=O)[C@H](C#N)c1cccc([N+](=O)[O-])c1 ZINC000070451353 384107571 /nfs/dbraw/zinc/10/75/71/384107571.db2.gz FAECDVCFAQCMIH-JTQLQIEISA-N 0 0 204.185 1.791 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1COc2ccccc21 ZINC000174441319 533038728 /nfs/dbraw/zinc/03/87/28/533038728.db2.gz VWPGJDKUIWWHPI-GFCCVEGCSA-N 0 0 244.294 1.833 10 30 BDEERN C#C[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235540254 384266740 /nfs/dbraw/zinc/26/67/40/384266740.db2.gz SGWQNVLSFILOPH-ZETCQYMHSA-N 0 0 216.200 1.295 10 30 BDEERN C[C@@H]1C[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235285756 384322894 /nfs/dbraw/zinc/32/28/94/384322894.db2.gz SJYFAPMTCRGKHI-RNFRBKRXSA-N 0 0 218.216 1.682 10 30 BDEERN Cc1nsc(N[C@@H]2CCO[C@@H]2C)c1C#N ZINC000134603444 384373624 /nfs/dbraw/zinc/37/36/24/384373624.db2.gz QVFVNWAYWNITTP-VXNVDRBHSA-N 0 0 223.301 1.913 10 30 BDEERN O=C([O-])C[N@@H+]1CC[C@@]2(CC[C@@H](CS)C2)C1 ZINC000095078204 384356099 /nfs/dbraw/zinc/35/60/99/384356099.db2.gz MPOUISGKMUMWAQ-MWLCHTKSSA-N 0 0 229.345 1.493 10 30 BDEERN O=C(NO)[C@H]1CCCC[C@H]1C(F)(F)F ZINC000156927150 384405479 /nfs/dbraw/zinc/40/54/79/384405479.db2.gz PTDMWSSKERZMLN-NTSWFWBYSA-N 0 0 211.183 1.861 10 30 BDEERN COCCN(C)c1cc(C)nc(C)c1C#N ZINC000157404561 384424337 /nfs/dbraw/zinc/42/43/37/384424337.db2.gz SPOPTKXYFFSUSB-UHFFFAOYSA-N 0 0 219.288 1.653 10 30 BDEERN Cn1ccc(CN[C@H]2CCC[C@@H]2C#N)c1 ZINC000085604276 384539511 /nfs/dbraw/zinc/53/95/11/384539511.db2.gz VVQKZVPDZCYODC-NEPJUHHUSA-N 0 0 203.289 1.807 10 30 BDEERN CCCCCNS(=O)(=O)CCC#N ZINC000308297986 384587986 /nfs/dbraw/zinc/58/79/86/384587986.db2.gz KRMZTSJLNDGVFU-UHFFFAOYSA-N 0 0 204.295 1.010 10 30 BDEERN CO[C@@H]1C[C@@H](CO)[N@H+](CCC(C)(C)C#N)C1 ZINC000309786461 384609695 /nfs/dbraw/zinc/60/96/95/384609695.db2.gz SRUNWICONWDWFE-WDEREUQCSA-N 0 0 226.320 1.008 10 30 BDEERN CCOC(=O)c1cc(F)c(OC)c(C#N)c1 ZINC000261327369 384617519 /nfs/dbraw/zinc/61/75/19/384617519.db2.gz RCYVZUCQNGJIKY-UHFFFAOYSA-N 0 0 223.203 1.883 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C=O)C1 ZINC000098095998 384593102 /nfs/dbraw/zinc/59/31/02/384593102.db2.gz QZIAFYMLFHEMJA-RKDXNWHRSA-N 0 0 213.277 1.879 10 30 BDEERN CC(C)n1nnnc1CN(CCC#N)CC1CC1 ZINC000176255776 384594004 /nfs/dbraw/zinc/59/40/04/384594004.db2.gz WCSFYTYLIPNDOO-UHFFFAOYSA-N 0 0 248.334 1.380 10 30 BDEERN C(O[C@@H]1CCCC[C@@H]1OC[C@H]1CO1)[C@H]1CO1 ZINC000100354630 384635853 /nfs/dbraw/zinc/63/58/53/384635853.db2.gz NOYXQFBTCCSKQG-KKOKHZNYSA-N 0 0 228.288 1.128 10 30 BDEERN COC(=O)C[C@@H]1CC2=C(CCCC2=O)O1 ZINC000082162621 384647346 /nfs/dbraw/zinc/64/73/46/384647346.db2.gz YWGVUHJPXUUYOE-ZETCQYMHSA-N 0 0 210.229 1.346 10 30 BDEERN Cc1cc(NC[C@H](O)C(C)C)c(C#N)c(C)n1 ZINC000158082526 384784763 /nfs/dbraw/zinc/78/47/63/384784763.db2.gz JZVDEINESKEMLM-ZDUSSCGKSA-N 0 0 233.315 1.999 10 30 BDEERN S[C@@H]1OCC[C@H]2NC(Cl)=NC(Cl)=C21 ZINC000087493190 384800250 /nfs/dbraw/zinc/80/02/50/384800250.db2.gz BRBAVGYIHBKIOQ-CVYQJGLWSA-N 0 0 239.127 1.680 10 30 BDEERN N#CCc1c(N)ccc(O)c1OC(F)F ZINC000575716604 384877405 /nfs/dbraw/zinc/87/74/05/384877405.db2.gz GGGIIZIIXVKKNN-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN COc1cc(N)c(OC(F)F)cc1CC#N ZINC000575716767 384877961 /nfs/dbraw/zinc/87/79/61/384877961.db2.gz JAPDFKIRUNYZNT-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1cc(N)c([N+](=O)[O-])c(Cl)c1 ZINC000575716916 384880542 /nfs/dbraw/zinc/88/05/42/384880542.db2.gz YFKVASHDLJSHAC-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN C[C@@]1(c2ccc(S(C)(=O)=O)cc2)CO1 ZINC000055032373 384866370 /nfs/dbraw/zinc/86/63/70/384866370.db2.gz YIMSGCFJKTYQIM-JTQLQIEISA-N 0 0 212.270 1.336 10 30 BDEERN N#CCc1cc(N)cc(N)c1C(F)(F)F ZINC000575721888 384899324 /nfs/dbraw/zinc/89/93/24/384899324.db2.gz YRBDCDBJPIGDEV-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN Cc1nnc(N2CC[C@@](C)(F)C2)c(C#N)c1C ZINC000408046247 385048680 /nfs/dbraw/zinc/04/86/80/385048680.db2.gz BCPNYVJLSUKWEX-GFCCVEGCSA-N 0 0 234.278 1.903 10 30 BDEERN C[C@H](CNc1cccc(C#N)n1)[S@@](C)=O ZINC000135514178 385156142 /nfs/dbraw/zinc/15/61/42/385156142.db2.gz JWKOAAJEMDJTDW-GLEZIHRCSA-N 0 0 223.301 1.132 10 30 BDEERN C[C@@H](CNc1ccc(C#N)cn1)[S@](C)=O ZINC000135514292 385165080 /nfs/dbraw/zinc/16/50/80/385165080.db2.gz RKUOIRKZBRFJFX-VXJOIVPMSA-N 0 0 223.301 1.132 10 30 BDEERN CC(C)(C)OCC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000158098576 385209542 /nfs/dbraw/zinc/20/95/42/385209542.db2.gz UZZMBLHWEDNQHI-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN CC(C)[C@@H](C)NS(=O)(=O)N(C)[C@H](C)CC#N ZINC000407978220 385275968 /nfs/dbraw/zinc/27/59/68/385275968.db2.gz XTNNQAZJYDYCRJ-NXEZZACHSA-N 0 0 247.364 1.099 10 30 BDEERN Cc1nnc([C@H]2CCCCN2C(=O)CC#N)[nH]1 ZINC000407981742 385288486 /nfs/dbraw/zinc/28/84/86/385288486.db2.gz VCRBNUJJDXRSBR-SECBINFHSA-N 0 0 233.275 1.080 10 30 BDEERN C[C@](O)(CC(=O)N[C@H]1CCC[C@H]1C#N)C1CC1 ZINC000407994401 385333921 /nfs/dbraw/zinc/33/39/21/385333921.db2.gz AASOSEYTAHTUAT-GAFUQQFSSA-N 0 0 236.315 1.346 10 30 BDEERN Cc1cc(Br)cn(CC=O)c1=O ZINC000156930507 385475698 /nfs/dbraw/zinc/47/56/98/385475698.db2.gz MEKHDMYXSJPARC-UHFFFAOYSA-N 0 0 230.061 1.118 10 30 BDEERN COc1cc([C@@H]2CO2)ccc1S(C)(=O)=O ZINC000156605158 385460171 /nfs/dbraw/zinc/46/01/71/385460171.db2.gz KPDGKMPAAXQGCK-VIFPVBQESA-N 0 0 228.269 1.170 10 30 BDEERN Cc1ncc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c(C)n1 ZINC000259875595 385586084 /nfs/dbraw/zinc/58/60/84/385586084.db2.gz NVZFCVHTSTUXNZ-ZYHUDNBSSA-N 0 0 244.298 1.516 10 30 BDEERN CN(C)c1nccc(CN2CCC(C#N)CC2)n1 ZINC000408178935 385616811 /nfs/dbraw/zinc/61/68/11/385616811.db2.gz VNGVQIJYQDOOTH-UHFFFAOYSA-N 0 0 245.330 1.278 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(F)c1OC ZINC000259987055 385636347 /nfs/dbraw/zinc/63/63/47/385636347.db2.gz DAEKJRUVKHGOHL-UHFFFAOYSA-N 0 0 223.203 1.883 10 30 BDEERN CCOC(=O)c1cc(C)c(O)c(C#N)c1 ZINC000260003253 385643971 /nfs/dbraw/zinc/64/39/71/385643971.db2.gz FCUUMBZTZKYDOT-UHFFFAOYSA-N 0 0 205.213 1.749 10 30 BDEERN CC1(CNS(=O)(=O)CCC#N)CCCC1 ZINC000408458361 385715055 /nfs/dbraw/zinc/71/50/55/385715055.db2.gz SSLNLSWZEZKVKN-UHFFFAOYSA-N 0 0 230.333 1.400 10 30 BDEERN CC(C)OCC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000122764340 385766501 /nfs/dbraw/zinc/76/65/01/385766501.db2.gz GHWTWHHKEUVURS-VHSXEESVSA-N 0 0 210.277 1.220 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)cc1F ZINC000260224468 385780305 /nfs/dbraw/zinc/78/03/05/385780305.db2.gz RXAJGFDZJFSPHQ-UHFFFAOYSA-N 0 0 225.194 1.942 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CSC1(C)C ZINC000307308864 385794554 /nfs/dbraw/zinc/79/45/54/385794554.db2.gz FANHAFBPFISQDB-NTSWFWBYSA-N 0 0 205.348 1.315 10 30 BDEERN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(N)C#N ZINC000260510429 385886993 /nfs/dbraw/zinc/88/69/93/385886993.db2.gz NZYARUVJKPPVIN-SKDRFNHKSA-N 0 0 239.319 1.484 10 30 BDEERN N#CCc1c(=O)cc[nH]c1C(F)(F)F ZINC000307646706 385935440 /nfs/dbraw/zinc/93/54/40/385935440.db2.gz CNEREPYGGSCPLX-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN N[C@@H]1NN[C@@H](S)N1c1cccc2ccccc21 ZINC000261508536 386028890 /nfs/dbraw/zinc/02/88/90/386028890.db2.gz UHKGTWSVLSCQGN-VXGBXAGGSA-N 0 0 246.339 1.210 10 30 BDEERN N#Cc1ccc(NCC2OCCO2)cc1 ZINC000307178480 386086202 /nfs/dbraw/zinc/08/62/02/386086202.db2.gz JJOYXOMIWXMJLX-UHFFFAOYSA-N 0 0 204.229 1.343 10 30 BDEERN C[C@H](C#N)[C@H](O)c1cc(Br)nn1C ZINC000575597931 386384844 /nfs/dbraw/zinc/38/48/44/386384844.db2.gz NTIDUOUBEVLWHX-XRGYYRRGSA-N 0 0 244.092 1.376 10 30 BDEERN Cc1ccc2c(ccnc2C(N)=NO)c1C ZINC000521401021 386449545 /nfs/dbraw/zinc/44/95/45/386449545.db2.gz IXARRHDVGZQIDB-UHFFFAOYSA-N 0 0 215.256 1.946 10 30 BDEERN C=CCOCCON1C(=O)c2ccccc2C1=O ZINC000095080946 386474257 /nfs/dbraw/zinc/47/42/57/386474257.db2.gz GRPUKRCOYLBYBI-UHFFFAOYSA-N 0 0 247.250 1.417 10 30 BDEERN Cn1ccnc1CN[C@@H]1CCC[C@H]1C#N ZINC000061892576 386552516 /nfs/dbraw/zinc/55/25/16/386552516.db2.gz QKSNWHAJJPQXBP-VHSXEESVSA-N 0 0 204.277 1.202 10 30 BDEERN Cc1n[nH]cc1CN[C@H]1CCC[C@@H]1C#N ZINC000061892019 386552721 /nfs/dbraw/zinc/55/27/21/386552721.db2.gz IPKWPVHAJBHPLT-KOLCDFICSA-N 0 0 204.277 1.500 10 30 BDEERN C[C@H]1CC[C@H](O)CN1c1ncccc1C#N ZINC000399282654 386625907 /nfs/dbraw/zinc/62/59/07/386625907.db2.gz YYSCGQGBIMDHCH-ONGXEEELSA-N 0 0 217.272 1.303 10 30 BDEERN CS(=O)(=O)OCC1(C#N)CCCCC1 ZINC000049816363 386656904 /nfs/dbraw/zinc/65/69/04/386656904.db2.gz CSNZAYIVGCVEPN-UHFFFAOYSA-N 0 0 217.290 1.437 10 30 BDEERN CCOC(=O)c1c(C#N)cc(OC)cc1OC ZINC000575344436 386690841 /nfs/dbraw/zinc/69/08/41/386690841.db2.gz JVLNFTKGLMNPLT-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN COC(=O)c1cc(OC(F)(F)F)cc(C#N)n1 ZINC000575374243 386787763 /nfs/dbraw/zinc/78/77/63/386787763.db2.gz CVXRWVRWBIQZRK-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN CC#C[C@H](O)c1cc(Br)nn1C ZINC000575450634 386797278 /nfs/dbraw/zinc/79/72/78/386797278.db2.gz MHNGISWMDMKHFA-ZETCQYMHSA-N 0 0 229.077 1.239 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)c([N+](=O)[O-])c1 ZINC000575375703 386803961 /nfs/dbraw/zinc/80/39/61/386803961.db2.gz JPJMUJONUHYSPR-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN COC(=O)c1cc(O)cc(OC(F)F)c1C#N ZINC000575385672 386947119 /nfs/dbraw/zinc/94/71/19/386947119.db2.gz CUJZSXXKTQQYOS-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)Cc1c(CC)cc(C#N)cc1CO ZINC000575386239 386947502 /nfs/dbraw/zinc/94/75/02/386947502.db2.gz GLVKGZNZXSZKGK-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1c(C=O)ccc(F)c1C#N ZINC000575390020 386954513 /nfs/dbraw/zinc/95/45/13/386954513.db2.gz DBUSIXSTKGKRPB-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(F)cc(C#N)cc1C=O ZINC000575390033 386954620 /nfs/dbraw/zinc/95/46/20/386954620.db2.gz HQMDDJNBONGLDB-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1ccc(CO)c(F)c1C#N ZINC000575390079 386955014 /nfs/dbraw/zinc/95/50/14/386955014.db2.gz ZKMGAEALKVFUHX-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)c1ccc(F)c([N+](=O)[O-])c1C#N ZINC000575390345 386957059 /nfs/dbraw/zinc/95/70/59/386957059.db2.gz BFCAZRYIOHWGIE-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCc1c(CC(=O)OC)cc(C#N)cc1OC ZINC000575387961 386958229 /nfs/dbraw/zinc/95/82/29/386958229.db2.gz AZGGAKKRONSNSB-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(F)cc1OC ZINC000575390460 386959854 /nfs/dbraw/zinc/95/98/54/386959854.db2.gz NSRMNLAKZONCQP-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1cc(C=O)c(C#N)cc1[N+](=O)[O-] ZINC000575390912 386960676 /nfs/dbraw/zinc/96/06/76/386960676.db2.gz JEBWGSIWYLRMTB-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)c1c(C=O)ccc(C#N)c1[N+](=O)[O-] ZINC000575390873 386960710 /nfs/dbraw/zinc/96/07/10/386960710.db2.gz HVGMCZCMRJGZGC-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1c(C=O)ccc(OC)c1C#N ZINC000575392737 386962348 /nfs/dbraw/zinc/96/23/48/386962348.db2.gz TZUFXUNKCUXXBX-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1c(C#N)c(C=O)ccc1OC ZINC000575392749 386962615 /nfs/dbraw/zinc/96/26/15/386962615.db2.gz WMXWLEDADPHAPC-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])cc(C=O)c1C#N ZINC000575391640 386963382 /nfs/dbraw/zinc/96/33/82/386963382.db2.gz ZHMWJPPKLWFKMM-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1cc(C#N)c(OC)c([N+](=O)[O-])c1 ZINC000575393885 386992549 /nfs/dbraw/zinc/99/25/49/386992549.db2.gz YXXSHHCBRFPANJ-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)Cc1ccc(C)c(C#N)c1[N+](=O)[O-] ZINC000575394178 386992735 /nfs/dbraw/zinc/99/27/35/386992735.db2.gz GNMIEYNWAXZJDK-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1c(C#N)c(C)ccc1[N+](=O)[O-] ZINC000575394984 386996539 /nfs/dbraw/zinc/99/65/39/386996539.db2.gz QWZHFTRDNGVVCD-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(C)c1[N+](=O)[O-] ZINC000575395053 386996613 /nfs/dbraw/zinc/99/66/13/386996613.db2.gz WTJANWYKHIUPDR-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(C)c1[N+](=O)[O-] ZINC000575395004 386997205 /nfs/dbraw/zinc/99/72/05/386997205.db2.gz SBWPXIUPGYWSOS-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)Cc1ccc([N+](=O)[O-])c(C#N)c1C ZINC000575395233 386997239 /nfs/dbraw/zinc/99/72/39/386997239.db2.gz YZXLOZMCARVQML-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)Cc1ccc(OC)c(OC)c1C#N ZINC000575387507 386949412 /nfs/dbraw/zinc/94/94/12/386949412.db2.gz ARHWATQIYRTNLG-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN COC(=O)c1cc(C(F)F)c(C#N)cc1CO ZINC000575387448 386949613 /nfs/dbraw/zinc/94/96/13/386949613.db2.gz GFWXUSRAQJPOQL-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)c1c(C#N)ccc(C(F)F)c1CO ZINC000575387629 386950003 /nfs/dbraw/zinc/95/00/03/386950003.db2.gz KDTFNBPLNJSMFP-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCc1c(C#N)c(C=O)ccc1CC(=O)OC ZINC000575387707 386951008 /nfs/dbraw/zinc/95/10/08/386951008.db2.gz PPGKKPWXIRANFE-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN COC(=O)Cc1ccc(F)c([N+](=O)[O-])c1C#N ZINC000575390363 386951557 /nfs/dbraw/zinc/95/15/57/386951557.db2.gz FBWGQKLPHPKDSL-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)Cc1c(F)ccc(OC)c1C#N ZINC000575390407 386951875 /nfs/dbraw/zinc/95/18/75/386951875.db2.gz JGZHPTZLIGPDLP-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN C=CCOCc1cc(N)ccc1OCCO ZINC000072191347 387125621 /nfs/dbraw/zinc/12/56/21/387125621.db2.gz MNGWSFCHPFLUOB-UHFFFAOYSA-N 0 0 223.272 1.343 10 30 BDEERN CC[C@@H](C)OS(=O)(=O)O[C@H](C)CC ZINC000114580436 387127844 /nfs/dbraw/zinc/12/78/44/387127844.db2.gz KYAMUOMYFJTMPP-HTQZYQBOSA-N 0 0 210.295 1.861 10 30 BDEERN C#CC(=O)c1ncsc1Br ZINC000575479015 387158093 /nfs/dbraw/zinc/15/80/93/387158093.db2.gz MXAGRCVTNOVYGE-UHFFFAOYSA-N 0 0 216.059 1.722 10 30 BDEERN C(=N\C1CCCC1)\c1cn(C[C@H]2CCOC2)nn1 ZINC000536958117 387171141 /nfs/dbraw/zinc/17/11/41/387171141.db2.gz HJHITBDMGVNKHX-DKTFCQPKSA-N 0 0 248.330 1.676 10 30 BDEERN C[C@H]1COC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575481425 387189057 /nfs/dbraw/zinc/18/90/57/387189057.db2.gz OKYCSWOJXIYTMS-KWQFWETISA-N 0 0 226.276 1.440 10 30 BDEERN C#C[C@@H](NC)c1nn(C)cc1Br ZINC000575483852 387195278 /nfs/dbraw/zinc/19/52/78/387195278.db2.gz RIXHMCKEZGKDNI-SSDOTTSWSA-N 0 0 228.093 1.076 10 30 BDEERN C[C@H](C#N)C(=O)c1cn(C)c(Br)n1 ZINC000575495771 387311116 /nfs/dbraw/zinc/31/11/16/387311116.db2.gz BEYQJPCBBGSHEP-RXMQYKEDSA-N 0 0 242.076 1.525 10 30 BDEERN COc1cc(C)cc(CC#N)c1[N+](=O)[O-] ZINC000575674859 387358374 /nfs/dbraw/zinc/35/83/74/387358374.db2.gz VLUOHBPRBXHNGB-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN CCOc1ccc(C#N)c(OC)c1OC ZINC000575671842 387340652 /nfs/dbraw/zinc/34/06/52/387340652.db2.gz PGQQSUSPDQGLGG-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CCOc1cc(OC)cc(C#N)c1OC ZINC000575672153 387343368 /nfs/dbraw/zinc/34/33/68/387343368.db2.gz YZZNUFCGXCBHDT-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CCc1cc([N+](=O)[O-])c(CC#N)cc1N ZINC000575718643 387426198 /nfs/dbraw/zinc/42/61/98/387426198.db2.gz NAISSKZNURPUHI-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN O=C(CS)N[C@@H]1CCCSCC1 ZINC000575517282 387429119 /nfs/dbraw/zinc/42/91/19/387429119.db2.gz DILLZNRAZDKFKA-SSDOTTSWSA-N 0 0 205.348 1.318 10 30 BDEERN C[C@](O)(C=O)c1cccnc1Br ZINC000575517681 387430981 /nfs/dbraw/zinc/43/09/81/387430981.db2.gz HCYBWIMJMJSQQV-QMMMGPOBSA-N 0 0 230.061 1.251 10 30 BDEERN COc1c(N)c([N+](=O)[O-])ccc1CC#N ZINC000575716406 387432141 /nfs/dbraw/zinc/43/21/41/387432141.db2.gz FYNZNBHFOFECQA-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)cc(O)c1OC(F)F ZINC000575716185 387432216 /nfs/dbraw/zinc/43/22/16/387432216.db2.gz APAPDZZQUYXCJP-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN C=CCNc1nc(F)ncc1Br ZINC000575519271 387432242 /nfs/dbraw/zinc/43/22/42/387432242.db2.gz GZKHLFJSAAYGCW-UHFFFAOYSA-N 0 0 232.056 1.398 10 30 BDEERN C[C@@](O)(C=O)c1cccnc1Br ZINC000575517680 387432299 /nfs/dbraw/zinc/43/22/99/387432299.db2.gz HCYBWIMJMJSQQV-MRVPVSSYSA-N 0 0 230.061 1.251 10 30 BDEERN N#CCc1c(N)ccc([N+](=O)[O-])c1OC(F)F ZINC000575716546 387433914 /nfs/dbraw/zinc/43/39/14/387433914.db2.gz FLZMHICAVOLGFV-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(N)cc1OC(F)F ZINC000575716986 387435297 /nfs/dbraw/zinc/43/52/97/387435297.db2.gz KWHFZKCFTBNBMR-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1cc(CC#N)cc(N)c1OC(F)F ZINC000575717466 387436888 /nfs/dbraw/zinc/43/68/88/387436888.db2.gz QOJXFSJPUXCPEV-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1c(N)ccc(Br)c1N ZINC000575721990 387444378 /nfs/dbraw/zinc/44/43/78/387444378.db2.gz BYFZJOQVQKJXPZ-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN N#CCc1c(N)c(N)ccc1Br ZINC000575722769 387446201 /nfs/dbraw/zinc/44/62/01/387446201.db2.gz MQEGOLAVJMMVJN-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN COC(=O)c1cccnc1CN(C)[C@H](C)CC#N ZINC000336789635 387581956 /nfs/dbraw/zinc/58/19/56/387581956.db2.gz UEVXLMJCVLNVTP-SNVBAGLBSA-N 0 0 247.298 1.602 10 30 BDEERN C[C@@H](C#N)C(=O)N[C@H]1CCOc2ccccc21 ZINC000051987853 387801235 /nfs/dbraw/zinc/80/12/35/387801235.db2.gz QPEIMGMLRVOJCM-ONGXEEELSA-N 0 0 230.267 1.786 10 30 BDEERN Cc1nn(C)c(C)c1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061888748 387848888 /nfs/dbraw/zinc/84/88/88/387848888.db2.gz MNDOZNVAPMDQKT-MNOVXSKESA-N 0 0 246.314 1.459 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1CCCc2cccnc21 ZINC000194774445 387894036 /nfs/dbraw/zinc/89/40/36/387894036.db2.gz FOEVAAIWRKIYPE-KOLCDFICSA-N 0 0 229.283 1.530 10 30 BDEERN COc1ccc(C#N)c(CC#N)c1[N+](=O)[O-] ZINC000575644727 387876635 /nfs/dbraw/zinc/87/66/35/387876635.db2.gz ANFHRLFHETWHET-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN COc1c(C#N)c(CC#N)ccc1[N+](=O)[O-] ZINC000575646306 387879500 /nfs/dbraw/zinc/87/95/00/387879500.db2.gz IQMNAMMDLROPLT-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1cc(CC#N)c(C#N)c([N+](=O)[O-])c1 ZINC000575647837 387883916 /nfs/dbraw/zinc/88/39/16/387883916.db2.gz IGSDUBACNXNHQL-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C[C@H]1CCCCO1 ZINC000250828991 388193172 /nfs/dbraw/zinc/19/31/72/388193172.db2.gz IIYRNZFBFXQHBG-TUAOUCFPSA-N 0 0 236.315 1.754 10 30 BDEERN O=c1[nH]cc(N=Cc2cccnc2)c(=O)[nH]1 ZINC000254867843 388383054 /nfs/dbraw/zinc/38/30/54/388383054.db2.gz LIYDZORDLWQLIQ-UHFFFAOYSA-N 0 0 216.200 1.033 10 30 BDEERN O=C1C=CC=C/C1=C1/NN=C2CCCCCN21 ZINC000100487554 388449621 /nfs/dbraw/zinc/44/96/21/388449621.db2.gz DPDKVBKOYINOLM-JLHYYAGUSA-N 0 0 229.283 1.686 10 30 BDEERN COC(=O)c1ccc(OC(F)F)c(C#N)c1O ZINC000575385724 388458123 /nfs/dbraw/zinc/45/81/23/388458123.db2.gz HEEPOCMUOXQIJM-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COCCN(CC#N)C(=O)[C@@H]1CCC[C@@H]1C ZINC000316562913 388417719 /nfs/dbraw/zinc/41/77/19/388417719.db2.gz GEFNWOVFJQXBJH-WDEREUQCSA-N 0 0 224.304 1.421 10 30 BDEERN COC(=O)c1ccc([N+](=O)[O-])c(C#N)c1C=O ZINC000575390974 388582043 /nfs/dbraw/zinc/58/20/43/388582043.db2.gz MJEMDXOPBRYZEZ-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COc1cc(CCO)c(Cl)cc1C#N ZINC000113485338 388674567 /nfs/dbraw/zinc/67/45/67/388674567.db2.gz WHLKLPDXSDHGFH-UHFFFAOYSA-N 0 0 211.648 1.755 10 30 BDEERN C=CCCO[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000126371967 388694937 /nfs/dbraw/zinc/69/49/37/388694937.db2.gz DZGFJYSDGKOLHN-IJLUTSLNSA-N 0 0 241.331 1.603 10 30 BDEERN COc1c(=O)ccc2c(O)c(C#N)c[nH]c1-2 ZINC000095937894 388791673 /nfs/dbraw/zinc/79/16/73/388791673.db2.gz HAAYZTOYCZNFPG-UHFFFAOYSA-N 0 0 216.196 1.114 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1cnc(C#N)cn1 ZINC000126020933 388817397 /nfs/dbraw/zinc/81/73/97/388817397.db2.gz GOQKIKIBQJYMJC-WPRPVWTQSA-N 0 0 202.261 1.949 10 30 BDEERN C[C@H]1CC[C@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575465351 388834969 /nfs/dbraw/zinc/83/49/69/388834969.db2.gz HGINLJONBSKFEL-JOYOIKCWSA-N 0 0 240.303 1.972 10 30 BDEERN CSc1nnc2n(N=Cc3ccco3)cnn12 ZINC000254592004 388839097 /nfs/dbraw/zinc/83/90/97/388839097.db2.gz HBTIOOKGIKRFEC-UHFFFAOYSA-N 0 0 248.271 1.123 10 30 BDEERN CS(=O)(=O)OCc1cc2ccccc2[nH]1 ZINC000575469376 388841185 /nfs/dbraw/zinc/84/11/85/388841185.db2.gz NSZBVSIMHFYUSG-UHFFFAOYSA-N 0 0 225.269 1.644 10 30 BDEERN COC(=O)c1cc(OC(F)(F)F)cnc1C#N ZINC000575374246 388881873 /nfs/dbraw/zinc/88/18/73/388881873.db2.gz CYRCFLQGSLBIRD-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN CC#CCNc1ccc(N2CCOCC2)cc1 ZINC000062996364 132241435 /nfs/dbraw/zinc/24/14/35/132241435.db2.gz QFFYOPZJZLFUPL-UHFFFAOYSA-N 0 0 230.311 1.958 10 30 BDEERN N#Cc1ccc(N2CCOCC2)cc1F ZINC000090567459 132311653 /nfs/dbraw/zinc/31/16/53/132311653.db2.gz PIWWCBZVXWRTCP-UHFFFAOYSA-N 0 0 206.220 1.534 10 30 BDEERN C[C@H]1C[C@H](C)CN(c2cc(/C(N)=N/O)ccn2)C1 ZINC000019512356 132325881 /nfs/dbraw/zinc/32/58/81/132325881.db2.gz TVYJVBYXEDLRDK-UWVGGRQHSA-N 0 0 248.330 1.658 10 30 BDEERN C[C@@H]1CN(c2ccccc2/C(N)=N/O)CCO1 ZINC000020075777 132329406 /nfs/dbraw/zinc/32/94/06/132329406.db2.gz SOKZHOZOVJHOFU-SECBINFHSA-N 0 0 235.287 1.006 10 30 BDEERN C[C@@H]1CN(c2ccccc2/C(N)=N/O)C[C@H](C)O1 ZINC000020075735 132329437 /nfs/dbraw/zinc/32/94/37/132329437.db2.gz JSLQOAORXMVBNE-AOOOYVTPSA-N 0 0 249.314 1.395 10 30 BDEERN N#CCCN1CCCc2c(N)cccc21 ZINC000037906241 132345582 /nfs/dbraw/zinc/34/55/82/132345582.db2.gz ONFUZCOCUYVQQP-UHFFFAOYSA-N 0 0 201.273 1.935 10 30 BDEERN N#Cc1cc2c(nc1N1CCC(=O)CC1)CCC2 ZINC000042246185 132350916 /nfs/dbraw/zinc/35/09/16/132350916.db2.gz PRILWWIIZNRENU-UHFFFAOYSA-N 0 0 241.294 1.611 10 30 BDEERN CCO[C@@H]1CCCN(c2ncc(N)cc2C#N)C1 ZINC000042421410 132351571 /nfs/dbraw/zinc/35/15/71/132351571.db2.gz FVUYKCSDWXOEAC-GFCCVEGCSA-N 0 0 246.314 1.541 10 30 BDEERN Cc1cccnc1N1CCC(=NO)CC1 ZINC000051040827 132359683 /nfs/dbraw/zinc/35/96/83/132359683.db2.gz BJRZHGNZXMTGPR-UHFFFAOYSA-N 0 0 205.261 1.820 10 30 BDEERN N#Cc1cc(Cl)nc(N2CCC(=O)CC2)c1 ZINC000095830816 132430911 /nfs/dbraw/zinc/43/09/11/132430911.db2.gz JDBRPRCGZDOGDU-UHFFFAOYSA-N 0 0 235.674 1.776 10 30 BDEERN N#Cc1cc(F)ccc1N1CCCC[C@@H]1C(N)=O ZINC000104233835 132435806 /nfs/dbraw/zinc/43/58/06/132435806.db2.gz CRNDPBBNWARYIJ-GFCCVEGCSA-N 0 0 247.273 1.542 10 30 BDEERN Cc1coc(C)c1C(=O)N1CCN(C)[C@H](C#N)C1 ZINC000284524545 133562764 /nfs/dbraw/zinc/56/27/64/133562764.db2.gz CCJYMJSGNNDHAD-LLVKDONJSA-N 0 0 247.298 1.176 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)NCC1CC1 ZINC000336030345 134058207 /nfs/dbraw/zinc/05/82/07/134058207.db2.gz LHJSBXHMFJIQBE-VHSXEESVSA-N 0 0 207.277 1.388 10 30 BDEERN N#C[C@@H]1CCC[C@H]1N[C@H]1CCN(C2CC2)C1=O ZINC000333585181 134118624 /nfs/dbraw/zinc/11/86/24/134118624.db2.gz KPNAGBHSFGKERG-WCQGTBRESA-N 0 0 233.315 1.032 10 30 BDEERN CN1CCN(C(=O)[C@@H]2CCCC2(C)C)C[C@H]1C#N ZINC000336508861 134148927 /nfs/dbraw/zinc/14/89/27/134148927.db2.gz JPTRBRNVQRUWCC-NEPJUHHUSA-N 0 0 249.358 1.479 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000360335009 134199757 /nfs/dbraw/zinc/19/97/57/134199757.db2.gz FONPCTSFTJAYKR-SFYZADRCSA-N 0 0 248.242 1.345 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000360335007 134199970 /nfs/dbraw/zinc/19/99/70/134199970.db2.gz FONPCTSFTJAYKR-JGVFFNPUSA-N 0 0 248.242 1.345 10 30 BDEERN CCCCOC[C@@H](O)CN(C)C[C@H](C)C#N ZINC000300229191 134227617 /nfs/dbraw/zinc/22/76/17/134227617.db2.gz RBBYKMGNWCZDDJ-NEPJUHHUSA-N 0 0 228.336 1.255 10 30 BDEERN C[C@H](NC(=O)NCCCCC#N)[C@H]1CCCO1 ZINC000171733727 134260438 /nfs/dbraw/zinc/26/04/38/134260438.db2.gz OEHCOLPRNJOCAL-WDEREUQCSA-N 0 0 239.319 1.547 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)c1ncncc1Cl ZINC000175205110 134286060 /nfs/dbraw/zinc/28/60/60/134286060.db2.gz FULLWCQLIADREN-SSDOTTSWSA-N 0 0 238.678 1.504 10 30 BDEERN C[C@]1(Nc2cccc(C#N)n2)CCCOC1 ZINC000221178772 134316949 /nfs/dbraw/zinc/31/69/49/134316949.db2.gz JTCMNRVVDCYQJG-LBPRGKRZSA-N 0 0 217.272 1.934 10 30 BDEERN Cc1cc(F)ccc1[C@@H]1C(=O)NCCN1CC#N ZINC000184733413 134365569 /nfs/dbraw/zinc/36/55/69/134365569.db2.gz YLLPSEWMNIKXTD-GFCCVEGCSA-N 0 0 247.273 1.131 10 30 BDEERN C[N@@H+](Cc1cccc(C#N)c1F)CC1CC(O)C1 ZINC000227305828 134377447 /nfs/dbraw/zinc/37/74/47/134377447.db2.gz STWKOVMGSIUXML-UHFFFAOYSA-N 0 0 248.301 1.900 10 30 BDEERN N#CCC(=O)N[C@@H]1CCOc2ccccc21 ZINC000051987814 134384976 /nfs/dbraw/zinc/38/49/76/134384976.db2.gz WVMPGOZMCMVVHF-SNVBAGLBSA-N 0 0 216.240 1.540 10 30 BDEERN C[C@@H](CC#N)N[C@H](CO)c1ccccc1 ZINC000063002631 134395808 /nfs/dbraw/zinc/39/58/08/134395808.db2.gz WCSIEIGBOXRRMW-CMPLNLGQSA-N 0 0 204.273 1.612 10 30 BDEERN N#CC1(C(=O)N[C@H]2COc3ccccc32)CCC1 ZINC000083795330 134419454 /nfs/dbraw/zinc/41/94/54/134419454.db2.gz XPOIKNWVIRFZSD-NSHDSACASA-N 0 0 242.278 1.930 10 30 BDEERN Cc1nc(C[C@@H]2CCCN(CC#N)C2)no1 ZINC000195518024 134843549 /nfs/dbraw/zinc/84/35/49/134843549.db2.gz JCFZIFMFQSSVIC-JTQLQIEISA-N 0 0 220.276 1.156 10 30 BDEERN CC(C)(C)[C@H](O)CNC(=O)C1(C#N)CCCC1 ZINC000305054673 134867315 /nfs/dbraw/zinc/86/73/15/134867315.db2.gz GFRFDYLDPFRFPJ-SNVBAGLBSA-N 0 0 238.331 1.594 10 30 BDEERN C[C@H](C#N)N1CCCC[C@H]1CN1CCOCC1 ZINC000248470446 135012354 /nfs/dbraw/zinc/01/23/54/135012354.db2.gz VCXHQIKMPBRGKJ-OLZOCXBDSA-N 0 0 237.347 1.085 10 30 BDEERN C[C@@H](C#N)N1CCC[C@@H](c2nnc(C3CC3)[nH]2)C1 ZINC000248477755 135013018 /nfs/dbraw/zinc/01/30/18/135013018.db2.gz YYZSNEXBLXZNQC-GXSJLCMTSA-N 0 0 245.330 1.774 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@@H]1CCO[C@H]1C ZINC000251230805 135067192 /nfs/dbraw/zinc/06/71/92/135067192.db2.gz HMIOYMYKOSCNTF-IQJOONFLSA-N 0 0 210.277 1.220 10 30 BDEERN CON=C(C(=O)OC)c1ccccc1C ZINC000256118170 135131493 /nfs/dbraw/zinc/13/14/93/135131493.db2.gz YCINJZQUXAFTQD-UHFFFAOYSA-N 0 0 207.229 1.519 10 30 BDEERN Cc1noc(C)c1CC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000259928541 135145161 /nfs/dbraw/zinc/14/51/61/135145161.db2.gz KGJHUTNIWCTTLT-PWSUYJOCSA-N 0 0 247.298 1.642 10 30 BDEERN Cc1n[nH]c(C)c1CC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000259847050 135145545 /nfs/dbraw/zinc/14/55/45/135145545.db2.gz MHXGLJWEBWVRBN-PWSUYJOCSA-N 0 0 246.314 1.378 10 30 BDEERN C=CCCOCCNC(=O)N[C@@H](C)C(C)C ZINC000121729131 135225224 /nfs/dbraw/zinc/22/52/24/135225224.db2.gz OHSRZNFTMCZIMG-NSHDSACASA-N 0 0 228.336 1.923 10 30 BDEERN C=C(C)CN1CCCC[C@@H]1c1nc[nH]n1 ZINC000121815440 135225573 /nfs/dbraw/zinc/22/55/73/135225573.db2.gz VYJVERMKUKORLP-SNVBAGLBSA-N 0 0 206.293 1.908 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N1CCOC[C@@H]1C#N ZINC000342307974 135258227 /nfs/dbraw/zinc/25/82/27/135258227.db2.gz MDSSEKREYVEJTJ-OUAUKWLOSA-N 0 0 222.288 1.174 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1scnc1C ZINC000289322111 135607450 /nfs/dbraw/zinc/60/74/50/135607450.db2.gz CKRVHWMRLRNMSB-UHFFFAOYSA-N 0 0 246.357 1.399 10 30 BDEERN N#CCC[C@@H](O)c1ccc2c(c1)OCO2 ZINC000041213314 398077072 /nfs/dbraw/zinc/07/70/72/398077072.db2.gz JCTUINCBNNKZSI-SECBINFHSA-N 0 0 205.213 1.752 10 30 BDEERN C=CC[C@H](C)[C@@H](C)S(=O)(=O)c1ncccn1 ZINC000584645962 398085817 /nfs/dbraw/zinc/08/58/17/398085817.db2.gz HQZQDHIHOVOITL-VHSXEESVSA-N 0 0 240.328 1.851 10 30 BDEERN N#CCn1c(=O)[nH]c(=O)cc1-c1ccsc1 ZINC000409437430 398088592 /nfs/dbraw/zinc/08/85/92/398088592.db2.gz GQDNKBHROFGNGX-UHFFFAOYSA-N 0 0 233.252 1.201 10 30 BDEERN COC(=O)c1ccc(CN[C@H]2CCC[C@@H]2C#N)o1 ZINC000061892491 398107511 /nfs/dbraw/zinc/10/75/11/398107511.db2.gz CULNSALZGAWCPI-KOLCDFICSA-N 0 0 248.282 1.848 10 30 BDEERN CCc1cc(C#N)c(CO)cc1CC(=O)OC ZINC000575386414 398129421 /nfs/dbraw/zinc/12/94/21/398129421.db2.gz SMWQZSBUKDBTDQ-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CC(C)NC(=O)CN(C)c1ccccc1C#N ZINC000047852589 167047469 /nfs/dbraw/zinc/04/74/69/167047469.db2.gz HZCLFGPSNSDXCN-UHFFFAOYSA-N 0 0 231.299 1.519 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)nc(C)n1 ZINC000260110115 322883530 /nfs/dbraw/zinc/88/35/30/322883530.db2.gz YXWBAOWKSMTPDS-QWRGUYRKSA-N 0 0 244.298 1.516 10 30 BDEERN C#CCN[C@H](C#N)c1cccc(OC)c1 ZINC000051962874 166192393 /nfs/dbraw/zinc/19/23/93/166192393.db2.gz CLZDKZQVJINWMC-GFCCVEGCSA-N 0 0 200.241 1.483 10 30 BDEERN C#CCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000047948283 166193955 /nfs/dbraw/zinc/19/39/55/166193955.db2.gz PWABGHWBAXRPAK-UHFFFAOYSA-N 0 0 218.172 1.176 10 30 BDEERN C#Cc1cccc(N[C@@H]2CCCCNC2=O)c1 ZINC000020034595 166223836 /nfs/dbraw/zinc/22/38/36/166223836.db2.gz IVQKMPUAHZKTAD-CYBMUJFWSA-N 0 0 228.295 1.749 10 30 BDEERN C=CCN1c2ccc([N+](=O)[O-])cc2[C@@H](N)C1=O ZINC000016082931 166350518 /nfs/dbraw/zinc/35/05/18/166350518.db2.gz CYIRICBHFBQJOL-SNVBAGLBSA-N 0 0 233.227 1.127 10 30 BDEERN C=CCN1C(=O)C(=O)c2cc(F)ccc21 ZINC000019967127 166350912 /nfs/dbraw/zinc/35/09/12/166350912.db2.gz SPCGTCLYJKSQKS-UHFFFAOYSA-N 0 0 205.188 1.541 10 30 BDEERN C=CCNC(=O)CCC(=O)c1ccc(C)c(N)c1 ZINC000049834478 166363504 /nfs/dbraw/zinc/36/35/04/166363504.db2.gz WGFOTVGZVGYIJX-UHFFFAOYSA-N 0 0 246.310 1.842 10 30 BDEERN C=CCNC(=O)COc1ccc(C)cc1C=O ZINC000071408334 166372771 /nfs/dbraw/zinc/37/27/71/166372771.db2.gz YNRDIKTWHAIUOG-UHFFFAOYSA-N 0 0 233.267 1.489 10 30 BDEERN C=CCNC(=O)[C@H](C)Oc1cccc(O)c1C ZINC000034962284 166388846 /nfs/dbraw/zinc/38/88/46/166388846.db2.gz FXSAZQCHQXJODB-JTQLQIEISA-N 0 0 235.283 1.770 10 30 BDEERN C=CCNC(=S)N/N=C/c1cccc(C)c1 ZINC000006216724 166394818 /nfs/dbraw/zinc/39/48/18/166394818.db2.gz FPLZOIYQHXBGBY-NTEUORMPSA-N 0 0 233.340 1.979 10 30 BDEERN CC(C)OCCOc1ccccc1/C(N)=N/O ZINC000020076600 167249003 /nfs/dbraw/zinc/24/90/03/167249003.db2.gz IEIVJLFLSRXTMV-UHFFFAOYSA-N 0 0 238.287 1.585 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N1CCCC[C@H]1CO ZINC000044824155 167340978 /nfs/dbraw/zinc/34/09/78/167340978.db2.gz UQRLSHKVOSVDKF-WDEREUQCSA-N 0 0 224.304 1.156 10 30 BDEERN C=CCCn1cnc(=O)c2ccccc21 ZINC000098180547 411194282 /nfs/dbraw/zinc/19/42/82/411194282.db2.gz XIZCLKBFCHLJNP-UHFFFAOYSA-N 0 0 200.241 1.973 10 30 BDEERN CC1(C)CC(=O)N(CCCCC#N)C(=O)C1 ZINC000061828231 167883526 /nfs/dbraw/zinc/88/35/26/167883526.db2.gz OCLDDEIRBWCIJU-UHFFFAOYSA-N 0 0 222.288 1.855 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](CCF)C1 ZINC000656764168 411347933 /nfs/dbraw/zinc/34/79/33/411347933.db2.gz UZUTZLAHEMFXHB-NXEZZACHSA-N 0 0 215.268 1.697 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](CCF)C1 ZINC000656764171 411348548 /nfs/dbraw/zinc/34/85/48/411348548.db2.gz UZUTZLAHEMFXHB-ZJUUUORDSA-N 0 0 215.268 1.697 10 30 BDEERN CCC(=O)N(C)Cc1cccc(/C(N)=N/O)c1 ZINC000059952205 168211571 /nfs/dbraw/zinc/21/15/71/168211571.db2.gz KNBAVUAVGCVGDM-UHFFFAOYSA-N 0 0 235.287 1.150 10 30 BDEERN CCC(C#N)(CC)NC(=O)c1cnoc1C ZINC000040359168 168260978 /nfs/dbraw/zinc/26/09/78/168260978.db2.gz YJQKPFBZCCKVAZ-UHFFFAOYSA-N 0 0 221.260 1.795 10 30 BDEERN CCC(C)(C)C(=O)NC1(/C(N)=N/O)CCCC1 ZINC000054404291 168263608 /nfs/dbraw/zinc/26/36/08/168263608.db2.gz QOPNQCNBBQDIDT-UHFFFAOYSA-N 0 0 241.335 1.598 10 30 BDEERN CCN[C@@H](C#N)c1cccc(OC)c1OC ZINC000020176869 170137743 /nfs/dbraw/zinc/13/77/43/170137743.db2.gz DUXQFBIMBDOSTP-JTQLQIEISA-N 0 0 220.272 1.878 10 30 BDEERN CCN[C@H](C#N)c1cccc(OC)c1OC ZINC000020176870 170155832 /nfs/dbraw/zinc/15/58/32/170155832.db2.gz DUXQFBIMBDOSTP-SNVBAGLBSA-N 0 0 220.272 1.878 10 30 BDEERN CCN[C@H](C#N)CN1CCC(C)(C)CC1 ZINC000061821685 170155845 /nfs/dbraw/zinc/15/58/45/170155845.db2.gz LIYXYDIISNBNPO-LLVKDONJSA-N 0 0 209.337 1.610 10 30 BDEERN CCN[C@H](C#N)c1ccc(N(C)C)cc1 ZINC000020174564 170156302 /nfs/dbraw/zinc/15/63/02/170156302.db2.gz NLAHVKWSDINFCU-GFCCVEGCSA-N 0 0 203.289 1.927 10 30 BDEERN CCN[C@]1(C#N)CCOc2ccccc21 ZINC000020378902 170170633 /nfs/dbraw/zinc/17/06/33/170170633.db2.gz STZNDTSDCUVISK-LBPRGKRZSA-N 0 0 202.257 1.797 10 30 BDEERN CCOC(=O)CN(C)c1cc(C)nc(C)c1C#N ZINC000211664145 170215911 /nfs/dbraw/zinc/21/59/11/170215911.db2.gz AVIKGHDJTFZBLL-UHFFFAOYSA-N 0 0 247.298 1.569 10 30 BDEERN CCOC(=O)CN[C@H](C#N)Cc1ccccc1 ZINC000095642740 170226563 /nfs/dbraw/zinc/22/65/63/170226563.db2.gz PORIWNWVCVYHMK-LBPRGKRZSA-N 0 0 232.283 1.274 10 30 BDEERN CCOC(=O)CN[C@H](C#N)c1ccccc1C ZINC000019987426 170226643 /nfs/dbraw/zinc/22/66/43/170226643.db2.gz NZIFFXGWUOHCPJ-GFCCVEGCSA-N 0 0 232.283 1.712 10 30 BDEERN CCOC(=O)N1[C@H](C#N)COCC1(C)C ZINC000095883675 170240685 /nfs/dbraw/zinc/24/06/85/170240685.db2.gz GTORJVLRKZFKMV-MRVPVSSYSA-N 0 0 212.249 1.146 10 30 BDEERN CCOC(=O)[C@@H](C(C)=O)c1ccc(C#N)cc1 ZINC000082297591 170245126 /nfs/dbraw/zinc/24/51/26/170245126.db2.gz GYTMCJNMXVSIBI-LBPRGKRZSA-N 0 0 231.251 1.794 10 30 BDEERN CCOC(=O)c1cccc(N/C=N/O)c1 ZINC000095924168 170298278 /nfs/dbraw/zinc/29/82/78/170298278.db2.gz YFFJUARWRPZWAA-UHFFFAOYSA-N 0 0 208.217 1.693 10 30 BDEERN CCS(=O)(=O)Cc1nc(C)c(C#N)s1 ZINC000082420442 170612409 /nfs/dbraw/zinc/61/24/09/170612409.db2.gz LCBYLBCLGKDMEX-UHFFFAOYSA-N 0 0 230.314 1.258 10 30 BDEERN CC1CC(C(=O)Nc2nn(C)cc2C#N)C1 ZINC000531000320 412334157 /nfs/dbraw/zinc/33/41/57/412334157.db2.gz YWNPDDHRJAUYTN-UHFFFAOYSA-N 0 0 218.260 1.276 10 30 BDEERN CCc1c(C)nn(C[C@](C)(N)C#N)c1C ZINC000045207114 171741283 /nfs/dbraw/zinc/74/12/83/171741283.db2.gz PBVAPZNVOFVKBM-LLVKDONJSA-N 0 0 206.293 1.303 10 30 BDEERN CN1CCN([C@H](C#N)Cc2ccccc2)CC1 ZINC000071534255 173095569 /nfs/dbraw/zinc/09/55/69/173095569.db2.gz SMLFGIWNAMFTIB-AWEZNQCLSA-N 0 0 229.327 1.369 10 30 BDEERN CN1CCS/C1=N\C(=O)c1cccnc1 ZINC000027877092 173110093 /nfs/dbraw/zinc/11/00/93/173110093.db2.gz ZLMLIUNCFWMYBB-BENRWUELSA-N 0 0 221.285 1.256 10 30 BDEERN CN1CC[C@@](C#N)(NCc2cccs2)C1 ZINC000061990932 173135861 /nfs/dbraw/zinc/13/58/61/173135861.db2.gz IRAWBEJYMZBLTJ-NSHDSACASA-N 0 0 221.329 1.436 10 30 BDEERN CNC(=O)CN(CCC#N)c1ccccc1 ZINC000019515687 173273144 /nfs/dbraw/zinc/27/31/44/173273144.db2.gz CPMDGXLTSKAIMX-UHFFFAOYSA-N 0 0 217.272 1.153 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(Cl)cc1C#N ZINC000052857780 173295650 /nfs/dbraw/zinc/29/56/50/173295650.db2.gz PPJYLZUXQGOTCK-SSDOTTSWSA-N 0 0 237.690 1.758 10 30 BDEERN CNC(=O)[C@H](C)N(C)c1cccc(C#N)c1 ZINC000061956897 173301903 /nfs/dbraw/zinc/30/19/03/173301903.db2.gz RNAZXSWEEDTNKL-VIFPVBQESA-N 0 0 217.272 1.129 10 30 BDEERN CNC(=S)N/N=C/c1ccc2ccccc2n1 ZINC000059147978 173315814 /nfs/dbraw/zinc/31/58/14/173315814.db2.gz AWKZSQIBUCJZFD-RIYZIHGNSA-N 0 0 244.323 1.663 10 30 BDEERN CNC1=C(Cl)C(=O)c2ncccc2C1=O ZINC000102060814 173322238 /nfs/dbraw/zinc/32/22/38/173322238.db2.gz HXCLSOIIZPDEEN-UHFFFAOYSA-N 0 0 222.631 1.130 10 30 BDEERN CN[C@](C)(C#N)CSc1cc(C)nn1C ZINC000052311777 173470010 /nfs/dbraw/zinc/47/00/10/173470010.db2.gz JAAQRGFIUIEVDO-SNVBAGLBSA-N 0 0 224.333 1.322 10 30 BDEERN COC(=O)CCc1c(C#N)ccnc1OC ZINC000036476934 173566907 /nfs/dbraw/zinc/56/69/07/173566907.db2.gz QHCRMXGSMHCZEV-UHFFFAOYSA-N 0 0 220.228 1.067 10 30 BDEERN COC(=O)Cn1ccc2ccc(C#N)cc21 ZINC000020220549 173647877 /nfs/dbraw/zinc/64/78/77/173647877.db2.gz UPVACBFBEZIOTJ-UHFFFAOYSA-N 0 0 214.224 1.686 10 30 BDEERN COC1=CC(=O)c2ccccc2[C@@]12CO2 ZINC000084690405 174014889 /nfs/dbraw/zinc/01/48/89/174014889.db2.gz OITRPUBKDSCOGW-LBPRGKRZSA-N 0 0 202.209 1.639 10 30 BDEERN COCCN(CCC#N)Cc1ccccc1N ZINC000071221668 174289262 /nfs/dbraw/zinc/28/92/62/174289262.db2.gz NSBZUVAOKSADLC-UHFFFAOYSA-N 0 0 233.315 1.631 10 30 BDEERN COCCN(CCC#N)C(=O)c1ccccc1N ZINC000071221460 174289326 /nfs/dbraw/zinc/28/93/26/174289326.db2.gz OEWZBLILDRAYDS-UHFFFAOYSA-N 0 0 247.298 1.271 10 30 BDEERN COCCN[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175737 174337405 /nfs/dbraw/zinc/33/74/05/174337405.db2.gz BVFHQHBGWFKQHR-JTQLQIEISA-N 0 0 234.255 1.216 10 30 BDEERN COCCN[C@H](C#N)c1cc(F)c(F)c(F)c1 ZINC000062712765 174339060 /nfs/dbraw/zinc/33/90/60/174339060.db2.gz UNRFISZPVUSBFR-SNVBAGLBSA-N 0 0 244.216 1.905 10 30 BDEERN COCCOCc1ccc(C#CCCO)cc1 ZINC000049620895 174363968 /nfs/dbraw/zinc/36/39/68/174363968.db2.gz JVLYMMGSVQDCIM-UHFFFAOYSA-N 0 0 234.295 1.584 10 30 BDEERN CON=C(Nc1cccnc1)NC(C)(C)C ZINC000033855184 174662578 /nfs/dbraw/zinc/66/25/78/174662578.db2.gz ULNRJGGKSQKMPX-UHFFFAOYSA-N 0 0 222.292 1.608 10 30 BDEERN COc1cc(C#N)ccc1O[C@@H](C)C(=O)N(C)C ZINC000007186775 174944070 /nfs/dbraw/zinc/94/40/70/174944070.db2.gz FHFRDSXRUFBRGJ-VIFPVBQESA-N 0 0 248.282 1.422 10 30 BDEERN COc1cc(OC)c([C@@H](N)C#N)c(OC)c1 ZINC000037376752 175007821 /nfs/dbraw/zinc/00/78/21/175007821.db2.gz CQDQKFFDMVLFPF-QMMMGPOBSA-N 0 0 222.244 1.236 10 30 BDEERN COc1cc(OC)cc([C@@H](C#N)N(C)C)c1 ZINC000037354752 175011526 /nfs/dbraw/zinc/01/15/26/175011526.db2.gz CABWBAHBPDMZKF-GFCCVEGCSA-N 0 0 220.272 1.830 10 30 BDEERN COc1ccc(C)cc1C(=O)N[C@@H](C)C#N ZINC000052215560 175073263 /nfs/dbraw/zinc/07/32/63/175073263.db2.gz WEKBXDCPYSUFKK-VIFPVBQESA-N 0 0 218.256 1.646 10 30 BDEERN COc1ccc(OC)c(CN=NC(N)=S)c1 ZINC000005453846 175164191 /nfs/dbraw/zinc/16/41/91/175164191.db2.gz AWTWGJLDKNTGFB-SDQBBNPISA-N 0 0 239.300 1.282 10 30 BDEERN COc1ccc(OC)c(CCN[C@@H](C)C#N)c1 ZINC000020177601 175165682 /nfs/dbraw/zinc/16/56/82/175165682.db2.gz BQCDVFJEVGAPQR-JTQLQIEISA-N 0 0 234.299 1.748 10 30 BDEERN COc1ccc(OC)c([C@@H](N)CC#N)c1 ZINC000071510022 175167794 /nfs/dbraw/zinc/16/77/94/175167794.db2.gz XAALMFFPWWJBDJ-JTQLQIEISA-N 0 0 206.245 1.617 10 30 BDEERN COc1ccc([C@@H](N)CC#N)cc1OC ZINC000071510018 175179147 /nfs/dbraw/zinc/17/91/47/175179147.db2.gz CIHZUJHXJUTVQR-VIFPVBQESA-N 0 0 206.245 1.617 10 30 BDEERN COc1ccc([C@H](N)C#N)cc1OC(F)F ZINC000022216843 175190730 /nfs/dbraw/zinc/19/07/30/175190730.db2.gz NCGDEGCBIRKBCK-SSDOTTSWSA-N 0 0 228.198 1.820 10 30 BDEERN COc1ccc([C@H](N)C#N)cc1Br ZINC000038052186 175191352 /nfs/dbraw/zinc/19/13/52/175191352.db2.gz QLQDKZIIJDYXRA-MRVPVSSYSA-N 0 0 241.088 1.981 10 30 BDEERN COc1cccc(/C=N/N2CCOCC2)c1O ZINC000003307654 175240316 /nfs/dbraw/zinc/24/03/16/175240316.db2.gz QYEXKEWMMNEUAN-UKTHLTGXSA-N 0 0 236.271 1.067 10 30 BDEERN COc1cccc(C2=CC(=O)C[C@@](C)(O)C2)c1O ZINC000040175006 175249163 /nfs/dbraw/zinc/24/91/63/175249163.db2.gz WOVXIGRUZYZPKC-AWEZNQCLSA-N 0 0 248.278 1.898 10 30 BDEERN CS(=O)(=O)OCCC1=CCCCC1 ZINC000196107962 175433830 /nfs/dbraw/zinc/43/38/30/175433830.db2.gz ALBFKWYZSTXVDI-UHFFFAOYSA-N 0 0 204.291 1.853 10 30 BDEERN C[C@@H](O)[C@@H](C)Oc1ccc(C#N)c(F)c1 ZINC000087542799 175991657 /nfs/dbraw/zinc/99/16/57/175991657.db2.gz LUCMWBULVZXYGF-HTQZYQBOSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@@H](c1cccc(N)c1)n1cnc(C#N)n1 ZINC000061841751 176018194 /nfs/dbraw/zinc/01/81/94/176018194.db2.gz WNMICGHWWDNBLM-QMMMGPOBSA-N 0 0 213.244 1.341 10 30 BDEERN C[C@@H]1CC(=O)N(CCOc2ccccc2C#N)C1 ZINC000062816735 176048602 /nfs/dbraw/zinc/04/86/02/176048602.db2.gz JDDIOUCRJJBSCN-LLVKDONJSA-N 0 0 244.294 1.805 10 30 BDEERN C[C@@H]1CCCN(c2nccc(C#N)n2)CC1 ZINC000231901643 176104526 /nfs/dbraw/zinc/10/45/26/176104526.db2.gz LBOAYJRWBWUONM-SNVBAGLBSA-N 0 0 216.288 1.975 10 30 BDEERN C[C@@H]1CN(Cc2ccc(C#CCO)cc2)CCO1 ZINC000049616213 176303244 /nfs/dbraw/zinc/30/32/44/176303244.db2.gz HOYVPBHSQNIMTR-CYBMUJFWSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1c[nH]c(C#N)c1 ZINC000182107655 176346077 /nfs/dbraw/zinc/34/60/77/176346077.db2.gz GSPDIHZPAOIDAP-RKDXNWHRSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1C#CCO ZINC000049588009 176386746 /nfs/dbraw/zinc/38/67/46/176386746.db2.gz CMRGQOBBYGTARP-RISCZKNCSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ccnc(C#N)c1 ZINC000134558587 176482477 /nfs/dbraw/zinc/48/24/77/176482477.db2.gz JTZABPMEESNPPF-GZMMTYOYSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@@](N)(C#N)COc1cccc(F)c1F ZINC000062653124 176510016 /nfs/dbraw/zinc/51/00/16/176510016.db2.gz YSZUGCVPEYDIEF-SNVBAGLBSA-N 0 0 212.199 1.585 10 30 BDEERN C[C@H](C#N)CNC(=O)c1ccccc1N ZINC000054158241 176553759 /nfs/dbraw/zinc/55/37/59/176553759.db2.gz DVOLQWZWPZEHMR-MRVPVSSYSA-N 0 0 203.245 1.158 10 30 BDEERN C[C@H](C#N)Cn1cc(Br)ccc1=O ZINC000057831067 176554397 /nfs/dbraw/zinc/55/43/97/176554397.db2.gz XIJBKMJYQHRCDW-SSDOTTSWSA-N 0 0 241.088 1.770 10 30 BDEERN C[C@H](C#N)NC[C@@H]1Cc2ccccc2O1 ZINC000043515089 176555223 /nfs/dbraw/zinc/55/52/23/176555223.db2.gz DRKQUBXITOLFHX-KOLCDFICSA-N 0 0 202.257 1.492 10 30 BDEERN C[C@H](C#N)NC(=O)OCc1ccccc1 ZINC000039185927 176555379 /nfs/dbraw/zinc/55/53/79/176555379.db2.gz RKPTZVZVBGXQSI-SECBINFHSA-N 0 0 204.229 1.825 10 30 BDEERN C[C@@H](O)[C@H](C)Oc1ccc(C#N)c(F)c1 ZINC000087542801 177022544 /nfs/dbraw/zinc/02/25/44/177022544.db2.gz LUCMWBULVZXYGF-SFYZADRCSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@H]1CC(=O)N(c2ccc(F)c(C#N)c2)C1=O ZINC000051637979 177062121 /nfs/dbraw/zinc/06/21/21/177062121.db2.gz HVSYDXUDIRWMNM-ZETCQYMHSA-N 0 0 232.214 1.597 10 30 BDEERN C[C@@H]1CCC[C@H](C)C12NC(=O)N(CCC#N)C2=O ZINC000019505714 177114195 /nfs/dbraw/zinc/11/41/95/177114195.db2.gz ODVNHQIFIGBJQC-HWYHXSKPSA-N 0 0 249.314 1.647 10 30 BDEERN C[C@H]1CN(Cc2cccc(/C(N)=N/O)c2)CCO1 ZINC000019440572 177263625 /nfs/dbraw/zinc/26/36/25/177263625.db2.gz HMUDRTRJEQETFB-JTQLQIEISA-N 0 0 249.314 1.002 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccccc1C#CCCO ZINC000052299462 177349330 /nfs/dbraw/zinc/34/93/30/177349330.db2.gz FWBXPMGXGWAKFK-FZMZJTMJSA-N 0 0 243.306 1.559 10 30 BDEERN C[C@H]1C[C@H]1C(=O)NCc1cccc(C#CCO)c1 ZINC000049588167 177377155 /nfs/dbraw/zinc/37/71/55/177377155.db2.gz UYRWBSXPWRSJKK-SMDDNHRTSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)NCc1cccc(C#N)c1 ZINC000170808382 177383972 /nfs/dbraw/zinc/38/39/72/177383972.db2.gz NXIVILFOCQFLTN-JOYOIKCWSA-N 0 0 229.283 1.766 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccnc(C#N)c1 ZINC000193124037 177385241 /nfs/dbraw/zinc/38/52/41/177385241.db2.gz JTQYGTKCDINIGD-OIBJUYFYSA-N 0 0 201.229 1.091 10 30 BDEERN N#Cc1cncc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000401431876 226356739 /nfs/dbraw/zinc/35/67/39/226356739.db2.gz GASJRHFLNMDADE-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN CC(C)n1nnnc1CNc1cccc(C#N)c1 ZINC000194983914 487697331 /nfs/dbraw/zinc/69/73/31/487697331.db2.gz NSTVLBJWEROLNC-UHFFFAOYSA-N 0 0 242.286 1.738 10 30 BDEERN Cc1cc(C#N)nc(N2C[C@H](O)CC[C@@H]2C)n1 ZINC000399349619 267316136 /nfs/dbraw/zinc/31/61/36/267316136.db2.gz XWQCGRXEBUUCPR-GXSJLCMTSA-N 0 0 232.287 1.006 10 30 BDEERN Cc1nc(N2C[C@H](O)CC[C@@H]2C)ccc1C#N ZINC000399331837 267612994 /nfs/dbraw/zinc/61/29/94/267612994.db2.gz OYDWMALUZWVLLD-JOYOIKCWSA-N 0 0 231.299 1.611 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NC(C)(C)C#N ZINC000233936714 642709047 /nfs/dbraw/zinc/70/90/47/642709047.db2.gz UEDFTCQJKGWTIH-IUCAKERBSA-N 0 0 210.277 1.220 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(OC(C)C)CC1 ZINC000652399612 487945781 /nfs/dbraw/zinc/94/57/81/487945781.db2.gz VREXSFVOYAHOAL-NSHDSACASA-N 0 0 227.304 1.515 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H]3CCC[C@@H]32)C1 ZINC000532335198 323251887 /nfs/dbraw/zinc/25/18/87/323251887.db2.gz OYSZBNKEYCAXTP-ZUXSNHBTSA-N 0 0 218.300 1.937 10 30 BDEERN Cc1nc(N[C@@H]2C[C@H]2CO)ccc1C#N ZINC000309188591 323325716 /nfs/dbraw/zinc/32/57/16/323325716.db2.gz PHWYSUMMGUIFSS-VHSXEESVSA-N 0 0 203.245 1.054 10 30 BDEERN CC(C)(C)OC(=O)N1CC(CCC=O)C1 ZINC000107453233 323942546 /nfs/dbraw/zinc/94/25/46/323942546.db2.gz OPVVVGHQJJKOOO-UHFFFAOYSA-N 0 0 213.277 1.832 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cccc(C#N)c1 ZINC000130608908 325072507 /nfs/dbraw/zinc/07/25/07/325072507.db2.gz WSPJNTIADFLCIE-GHMZBOCLSA-N 0 0 244.294 1.808 10 30 BDEERN N#CC1(C(=O)NCC2CC(O)C2)CCCCC1 ZINC000091525356 325687356 /nfs/dbraw/zinc/68/73/56/325687356.db2.gz GOBZASJLQXYLIN-UHFFFAOYSA-N 0 0 236.315 1.348 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccccc1O ZINC000061889231 488066015 /nfs/dbraw/zinc/06/60/15/488066015.db2.gz SIUHXGZQXJNXST-MWLCHTKSSA-N 0 0 230.267 1.814 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC2(C1)CCOCC2 ZINC000380883852 487490707 /nfs/dbraw/zinc/49/07/07/487490707.db2.gz GOZNDRQCCJUUMU-JTQLQIEISA-N 0 0 225.288 1.128 10 30 BDEERN CC1(c2cnc(C(=O)CC#N)s2)OCCO1 ZINC000757126906 582501673 /nfs/dbraw/zinc/50/16/73/582501673.db2.gz WMRJGNOSNDVVKW-UHFFFAOYSA-N 0 0 238.268 1.459 10 30 BDEERN CCC(CC)C1COS(=O)(=O)OC1 ZINC000757191441 582556536 /nfs/dbraw/zinc/55/65/36/582556536.db2.gz KFTZEOHXLAYDDG-UHFFFAOYSA-N 0 0 208.279 1.330 10 30 BDEERN COC(=O)[C@@H]1O[C@@]12CCc1cc(F)ccc12 ZINC000166578222 582641641 /nfs/dbraw/zinc/64/16/41/582641641.db2.gz VOECTBPQYJDXSB-CMPLNLGQSA-N 0 0 222.215 1.539 10 30 BDEERN C=CC[C@@H](CO)Nc1nc(C)nc(C)c1F ZINC000336731898 534319827 /nfs/dbraw/zinc/31/98/27/534319827.db2.gz JDOQNLNBKZNMSH-VIFPVBQESA-N 0 0 225.267 1.581 10 30 BDEERN C=C(C)C(=O)NCCc1ccc(O)cc1 ZINC000003604500 518586138 /nfs/dbraw/zinc/58/61/38/518586138.db2.gz VGFIPNNZCAAAMJ-UHFFFAOYSA-N 0 0 205.257 1.627 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H](C=O)CC(F)F ZINC000140191921 518834712 /nfs/dbraw/zinc/83/47/12/518834712.db2.gz WKCCIGQNRRYJKN-ZCFIWIBFSA-N 0 0 223.219 1.734 10 30 BDEERN C=CCOCn1cc(Br)cn1 ZINC000062701662 518996242 /nfs/dbraw/zinc/99/62/42/518996242.db2.gz HZRNANLHCSUBGN-UHFFFAOYSA-N 0 0 217.066 1.806 10 30 BDEERN CC(=O)N(C)[C@H](/C(N)=N/O)c1ccc(F)cc1 ZINC000095532473 519449468 /nfs/dbraw/zinc/44/94/68/519449468.db2.gz ZNVAIIQVDRHDRO-JTQLQIEISA-N 0 0 239.250 1.092 10 30 BDEERN C=C(Cl)CN1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000175588825 534443490 /nfs/dbraw/zinc/44/34/90/534443490.db2.gz HOIBAHJZSKFVQF-JQWIXIFHSA-N 0 0 244.766 1.391 10 30 BDEERN CCCCCCCC(CO)(CO)[N+](=O)[O-] ZINC000115274371 519967808 /nfs/dbraw/zinc/96/78/08/519967808.db2.gz NLNQSQFRYFULIM-UHFFFAOYSA-N 0 0 219.281 1.347 10 30 BDEERN CCCN(CC=O)C(=O)OC(C)(C)C ZINC000057340727 521628532 /nfs/dbraw/zinc/62/85/32/521628532.db2.gz VTAQDNKNRWYDFR-UHFFFAOYSA-N 0 0 201.266 1.832 10 30 BDEERN C=CCCCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178695455 534663451 /nfs/dbraw/zinc/66/34/51/534663451.db2.gz CYMXKONJOAVXMI-LLVKDONJSA-N 0 0 226.320 1.230 10 30 BDEERN C=CCCCN(C)Cc1nnnn1C(C)C ZINC000121137968 534708237 /nfs/dbraw/zinc/70/82/37/534708237.db2.gz FIFJKVFWXQRETC-UHFFFAOYSA-N 0 0 223.324 1.652 10 30 BDEERN C[C@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000117510312 524892902 /nfs/dbraw/zinc/89/29/02/524892902.db2.gz HAYNQPVPECFGBT-DTWKUNHWSA-N 0 0 213.277 1.831 10 30 BDEERN C=CCN1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000105892419 534849439 /nfs/dbraw/zinc/84/94/39/534849439.db2.gz HLEAIESQBOOIJV-GFCCVEGCSA-N 0 0 221.304 1.078 10 30 BDEERN C[C@@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000117510309 525405271 /nfs/dbraw/zinc/40/52/71/525405271.db2.gz HAYNQPVPECFGBT-RKDXNWHRSA-N 0 0 213.277 1.831 10 30 BDEERN C=CC(C)(C)CNC(=O)[C@]1(OC)CCOC1 ZINC000401883759 526953098 /nfs/dbraw/zinc/95/30/98/526953098.db2.gz CWJMZSYBCBJXGF-LBPRGKRZSA-N 0 0 227.304 1.120 10 30 BDEERN CC(C)[C@@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000217814431 535126894 /nfs/dbraw/zinc/12/68/94/535126894.db2.gz AODTXLWBVHVIBQ-OPRDCNLKSA-N 0 0 210.277 1.218 10 30 BDEERN CCCCOC[C@H](O)CN(C)[C@@H](C)CC#N ZINC000193243994 535316774 /nfs/dbraw/zinc/31/67/74/535316774.db2.gz JIOFYGRIDMMDPV-NWDGAFQWSA-N 0 0 228.336 1.398 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@@H](C)C#N ZINC000408379837 535929623 /nfs/dbraw/zinc/92/96/23/535929623.db2.gz PTCAJIMHABNXKC-GUBZILKMSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@H]2CCC[C@@H]21 ZINC000353268477 536183998 /nfs/dbraw/zinc/18/39/98/536183998.db2.gz RGOXZUCIQCFMRZ-JFGNBEQYSA-N 0 0 206.289 1.937 10 30 BDEERN CN(C[C@@H]1CCCO1)C(=O)CC(C)(C)C#N ZINC000356082176 536425027 /nfs/dbraw/zinc/42/50/27/536425027.db2.gz VAGOLNNIHYUHEC-JTQLQIEISA-N 0 0 224.304 1.564 10 30 BDEERN COc1cccc(N2CCN([C@@H](C)C#N)CC2)c1 ZINC000038222255 537124946 /nfs/dbraw/zinc/12/49/46/537124946.db2.gz JYOBHZKIBVXNBW-LBPRGKRZSA-N 0 0 245.326 1.729 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]1(C)c1ccc(F)cn1 ZINC000234592746 582461171 /nfs/dbraw/zinc/46/11/71/582461171.db2.gz KTATYTTUIRBHJM-UWVGGRQHSA-N 0 0 245.637 1.574 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@@H](C(C)(C)C)NC1=S ZINC000757133394 582510014 /nfs/dbraw/zinc/51/00/14/582510014.db2.gz IAPOBNJYXLAGRZ-SFYZADRCSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@H](C)NC(=S)NC[C@H](C)COC ZINC000757134193 582510435 /nfs/dbraw/zinc/51/04/35/582510435.db2.gz LLVHBDHQKNVCSH-IUCAKERBSA-N 0 0 216.350 1.308 10 30 BDEERN CCc1ccc(CSC[C@@H](N)C#N)o1 ZINC000757167783 582549001 /nfs/dbraw/zinc/54/90/01/582549001.db2.gz XVVPIIFDARHSIZ-QMMMGPOBSA-N 0 0 210.302 1.926 10 30 BDEERN N#Cc1cnn(-c2ccc(O)cc2)c1N ZINC000757170458 582550900 /nfs/dbraw/zinc/55/09/00/582550900.db2.gz GNCWVJHLYNKHTH-UHFFFAOYSA-N 0 0 200.201 1.032 10 30 BDEERN Cc1nn(CCO[C@H](C)C#N)c(C)c1N ZINC000308835335 582821620 /nfs/dbraw/zinc/82/16/20/582821620.db2.gz WBLLARPAYSULCC-SSDOTTSWSA-N 0 0 208.265 1.011 10 30 BDEERN C=C(C)Cn1c2cc(N)ccc2oc1=O ZINC000020266736 583099766 /nfs/dbraw/zinc/09/97/66/583099766.db2.gz QOQPHBCDHUGSAC-UHFFFAOYSA-N 0 0 204.229 1.753 10 30 BDEERN COC[C@@H](C)C(=O)[C@H](C#N)c1ccccn1 ZINC000103638114 586171670 /nfs/dbraw/zinc/17/16/70/586171670.db2.gz XPAHBSPJELESED-NXEZZACHSA-N 0 0 218.256 1.540 10 30 BDEERN C=C[C@@H](C)NC(=S)NC[C@H](C)CCO ZINC000757131866 586426369 /nfs/dbraw/zinc/42/63/69/586426369.db2.gz AJMDSIHCWVSZNK-RKDXNWHRSA-N 0 0 216.350 1.044 10 30 BDEERN C=C(CC)CNc1cnn(CCOCCO)c1 ZINC000757137110 586427074 /nfs/dbraw/zinc/42/70/74/586427074.db2.gz VWYKOMMAQCELOL-UHFFFAOYSA-N 0 0 239.319 1.270 10 30 BDEERN COC(=O)/C(=C\c1ccccc1)[N+](=O)[O-] ZINC000005354056 588215135 /nfs/dbraw/zinc/21/51/35/588215135.db2.gz OXXLRSFTMYPKRD-VQHVLOKHSA-N 0 0 207.185 1.477 10 30 BDEERN C=C(Cl)CN1CCN(CCOC)[C@@H](C)C1 ZINC000105913803 588229569 /nfs/dbraw/zinc/22/95/69/588229569.db2.gz SUXHPIOAOVDPLW-NSHDSACASA-N 0 0 232.755 1.391 10 30 BDEERN CCCCCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000123831400 589825405 /nfs/dbraw/zinc/82/54/05/589825405.db2.gz DEEPNGXPONYHLF-LLVKDONJSA-N 0 0 240.347 1.599 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cccc(O)c1O ZINC000126132971 590236499 /nfs/dbraw/zinc/23/64/99/590236499.db2.gz LBRLXTZCPHRJLH-SCZZXKLOSA-N 0 0 246.266 1.520 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)C#N ZINC000300607538 592516146 /nfs/dbraw/zinc/51/61/46/592516146.db2.gz DLOLGNKISDNZIM-UTLUCORTSA-N 0 0 210.277 1.077 10 30 BDEERN Cn1c(Cl)cnc1CN[C@H]1CCC[C@@H]1C#N ZINC000301021371 592526472 /nfs/dbraw/zinc/52/64/72/592526472.db2.gz NOOXBLCUHWLGJR-BDAKNGLRSA-N 0 0 238.722 1.855 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)N(CC)CCC#N ZINC000234120914 635549748 /nfs/dbraw/zinc/54/97/48/635549748.db2.gz JFTAMFZENRFHPG-GHMZBOCLSA-N 0 0 224.304 1.564 10 30 BDEERN C=C(Cl)COC(=O)[C@H](O)[C@H](C)CC ZINC000308284859 631264573 /nfs/dbraw/zinc/26/45/73/631264573.db2.gz CWAYUTLJGAGAMI-HTRCEHHLSA-N 0 0 206.669 1.689 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000309282509 631994060 /nfs/dbraw/zinc/99/40/60/631994060.db2.gz NRPBIGVBWUDXBT-CBAPKCEASA-N 0 0 218.260 1.413 10 30 BDEERN CCCOCCOC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000310588575 632760997 /nfs/dbraw/zinc/76/09/97/632760997.db2.gz XJKUALMIRDBNSD-GHMZBOCLSA-N 0 0 240.303 1.831 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccnc1F ZINC000236194018 632895620 /nfs/dbraw/zinc/89/56/20/632895620.db2.gz VIWWPZFVIWJQHU-WPRPVWTQSA-N 0 0 233.246 1.643 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000343804905 636778355 /nfs/dbraw/zinc/77/83/55/636778355.db2.gz KKRCMGNCWPSRAE-HTQZYQBOSA-N 0 0 235.243 1.648 10 30 BDEERN C#CCNc1cc(C(=O)[O-])cc(C(C)C)[nH+]1 ZINC000166558629 640648926 /nfs/dbraw/zinc/64/89/26/640648926.db2.gz OAPPZOUZBJONFZ-UHFFFAOYSA-N 0 0 218.256 1.948 10 30 BDEERN C=CCn1cnc(-c2cccc(N)c2)n1 ZINC000168129176 640786436 /nfs/dbraw/zinc/78/64/36/640786436.db2.gz KMJKTZAUBMIIJO-UHFFFAOYSA-N 0 0 200.245 1.713 10 30 BDEERN C#CCCOC(=O)[C@@H](CC(C)C)NC(=O)OC ZINC000170714995 640912905 /nfs/dbraw/zinc/91/29/05/640912905.db2.gz PITWNGJILPYWEO-SNVBAGLBSA-N 0 0 241.287 1.324 10 30 BDEERN C#C[C@H](CCC)Nc1cc[nH+]cc1C(=O)[O-] ZINC000229997374 641002690 /nfs/dbraw/zinc/00/26/90/641002690.db2.gz HKCKTPMWFKAZSJ-SECBINFHSA-N 0 0 218.256 1.994 10 30 BDEERN C#CCCCNC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000174123042 641245315 /nfs/dbraw/zinc/24/53/15/641245315.db2.gz LCUZZEMFEQVGIX-MNOVXSKESA-N 0 0 224.304 1.267 10 30 BDEERN N#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000246054869 641935041 /nfs/dbraw/zinc/93/50/41/641935041.db2.gz AFUIHTCQEKHABO-AXFHLTTASA-N 0 0 232.283 1.020 10 30 BDEERN CON=Cc1ccc(C(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000255290215 642369261 /nfs/dbraw/zinc/36/92/61/642369261.db2.gz MFNXBBOOJHZLES-CABZTGNLSA-N 0 0 232.283 1.805 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC)C[C@@H](C)C#N ZINC000233930053 642709206 /nfs/dbraw/zinc/70/92/06/642709206.db2.gz MFQRUNXAOAIVRH-SRVKXCTJSA-N 0 0 238.331 1.810 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)C#N ZINC000233939855 642709423 /nfs/dbraw/zinc/70/94/23/642709423.db2.gz DLOLGNKISDNZIM-GUBZILKMSA-N 0 0 210.277 1.077 10 30 BDEERN C#C[C@@H](C)OC(=O)C1CCC(C(=O)OC)CC1 ZINC000181128834 642841793 /nfs/dbraw/zinc/84/17/93/642841793.db2.gz APQDMGHRHQKNCL-KPPDAEKUSA-N 0 0 238.283 1.531 10 30 BDEERN COc1ccc(CC(C)=NNC(N)=S)cc1 ZINC000252446945 642889247 /nfs/dbraw/zinc/88/92/47/642889247.db2.gz DFAFQDRMJFXEKJ-UHFFFAOYSA-N 0 0 237.328 1.447 10 30 BDEERN C=CCNC(=S)N1CCS[C@@H](C)C1 ZINC000306719216 643217081 /nfs/dbraw/zinc/21/70/81/643217081.db2.gz XNGDCFWKRBFUMN-QMMMGPOBSA-N 0 0 216.375 1.484 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)NC(C)(C)C#N ZINC000234085647 643451337 /nfs/dbraw/zinc/45/13/37/643451337.db2.gz UEDFTCQJKGWTIH-DTWKUNHWSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)NCCCC#N ZINC000234089487 643470476 /nfs/dbraw/zinc/47/04/76/643470476.db2.gz AVNNCXRCYYAOJL-VHSXEESVSA-N 0 0 210.277 1.221 10 30 BDEERN C=C(Br)CN1C[C@H](O)CC[C@@H]1C ZINC000307640102 643546146 /nfs/dbraw/zinc/54/61/46/643546146.db2.gz GMLOXYQMMPCLIR-DTWKUNHWSA-N 0 0 234.137 1.740 10 30 BDEERN C#CCCCC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000192173738 644135123 /nfs/dbraw/zinc/13/51/23/644135123.db2.gz VWJRHWAUWSDHON-NWDGAFQWSA-N 0 0 223.316 1.457 10 30 BDEERN COC[C@@]1(C(C)C)O[C@@]1(C(=O)OC)C(C)C ZINC000087500653 644497089 /nfs/dbraw/zinc/49/70/89/644497089.db2.gz OBSOHNWPJQTJDS-NWDGAFQWSA-N 0 0 230.304 1.626 10 30 BDEERN COC(=O)[C@H]1CN(c2cccc(C#N)n2)C[C@H]1C ZINC000095016359 644736678 /nfs/dbraw/zinc/73/66/78/644736678.db2.gz FYOWLXXPRSSNLB-KOLCDFICSA-N 0 0 245.282 1.199 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)C(F)F ZINC000725615001 711667290 /nfs/dbraw/zinc/66/72/90/711667290.db2.gz XBJYFKLRSSXKOG-RQJHMYQMSA-N 0 0 202.204 1.450 10 30 BDEERN C=CCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700646325 712002131 /nfs/dbraw/zinc/00/21/31/712002131.db2.gz NYZMUEBBEQRHPH-GFCCVEGCSA-N 0 0 217.268 1.430 10 30 BDEERN CC[C@@H](C#N)C(=O)NC1CC(SC)C1 ZINC000707292638 712169445 /nfs/dbraw/zinc/16/94/45/712169445.db2.gz LKPATBGDKDLDTE-UEJVZZJDSA-N 0 0 212.318 1.546 10 30 BDEERN C#Cc1nc2c(cccc2C(=O)OC)[nH]1 ZINC000685963963 712343966 /nfs/dbraw/zinc/34/39/66/712343966.db2.gz KWSZCBKDGPUZIE-UHFFFAOYSA-N 0 0 200.197 1.331 10 30 BDEERN C#C[C@@H](CC)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547922 711997085 /nfs/dbraw/zinc/99/70/85/711997085.db2.gz IWAICVDBSMSDHP-KBPBESRZSA-N 0 0 243.306 1.656 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700656736 712001725 /nfs/dbraw/zinc/00/17/25/712001725.db2.gz HEMLIZBWSKAQLC-BXKDBHETSA-N 0 0 230.267 1.156 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccccc1F ZINC000701311170 712019698 /nfs/dbraw/zinc/01/96/98/712019698.db2.gz TUWBYSVFRBNBDI-ATJFRQLMSA-N 0 0 218.231 1.867 10 30 BDEERN C[C@H](C(N)=O)N(C)Cc1ccc(F)c(C#N)c1 ZINC000711128416 712285926 /nfs/dbraw/zinc/28/59/26/712285926.db2.gz FAQVJDGVSNPNED-MRVPVSSYSA-N 0 0 235.262 1.003 10 30 BDEERN C[C@@H](C(N)=O)N(C)Cc1cccc(C#N)c1F ZINC000711157214 712287020 /nfs/dbraw/zinc/28/70/20/712287020.db2.gz FSXWFOIPWKBVKA-QMMMGPOBSA-N 0 0 235.262 1.003 10 30 BDEERN COCC1CC(Nc2cccc(C#N)n2)C1 ZINC000713997803 712477086 /nfs/dbraw/zinc/47/70/86/712477086.db2.gz SSTKPDFOLOHCEK-UHFFFAOYSA-N 0 0 217.272 1.790 10 30 BDEERN CCCn1cc(CN[C@H]2CCC[C@@H]2C#N)nn1 ZINC000714499883 712492936 /nfs/dbraw/zinc/49/29/36/712492936.db2.gz YQSKXQHZIBTBIU-PWSUYJOCSA-N 0 0 233.319 1.470 10 30 BDEERN C[C@@H](Nc1cccc(C#N)n1)c1cn(C)nn1 ZINC000720592654 712855627 /nfs/dbraw/zinc/85/56/27/712855627.db2.gz YXMRBEINEHQTBW-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN Cc1cc(C#N)cc(N[C@H](C)c2cn(C)nn2)n1 ZINC000720601574 712857279 /nfs/dbraw/zinc/85/72/79/712857279.db2.gz HSBHACGOHMUOBZ-SECBINFHSA-N 0 0 242.286 1.563 10 30 BDEERN C[C@@H](NCC#Cc1ccccc1)c1cn(C)nn1 ZINC000720601070 712857309 /nfs/dbraw/zinc/85/73/09/712857309.db2.gz GXLVDHFXOSCLQX-GFCCVEGCSA-N 0 0 240.310 1.517 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@H]1C#N)[C@@H]1CCCO1 ZINC000720604849 712858126 /nfs/dbraw/zinc/85/81/26/712858126.db2.gz BBQXKQPINYCYNC-YFKTTZPYSA-N 0 0 236.315 1.610 10 30 BDEERN C[C@H](C(=O)[O-])[N@H+](CCC(C)(C)C#N)C1CC1 ZINC000383143618 968108001 /nfs/dbraw/zinc/10/80/01/968108001.db2.gz KMHAHFMBYUJOLE-SECBINFHSA-N 0 0 224.304 1.864 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000320278603 950979983 /nfs/dbraw/zinc/97/99/83/950979983.db2.gz NFNXNGXXCKLMAH-LBPRGKRZSA-N 0 0 235.283 1.411 10 30 BDEERN C=CC[C@H](CO)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000321285135 951013713 /nfs/dbraw/zinc/01/37/13/951013713.db2.gz GPAMDKGAYSFPOS-VQXHTEKXSA-N 0 0 227.304 1.156 10 30 BDEERN C#CC[N@H+](CC1CC1)[C@H](C(=O)[O-])C1CC1 ZINC000382525752 951224694 /nfs/dbraw/zinc/22/46/94/951224694.db2.gz GCYQZYCEHGDZFA-NSHDSACASA-N 0 0 207.273 1.195 10 30 BDEERN C=C[C@@H](C(=O)[O-])N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000382620685 971827438 /nfs/dbraw/zinc/82/74/38/971827438.db2.gz YVLUZJWDHMHUAT-NEPJUHHUSA-N 0 0 238.331 1.186 10 30 BDEERN C#CC[N@@H+](CCCC1CCC1)CC(=O)[O-] ZINC000688392782 954626152 /nfs/dbraw/zinc/62/61/52/954626152.db2.gz SRTJJIOAPZGJAN-UHFFFAOYSA-N 0 0 209.289 1.587 10 30 BDEERN C#CCCCCC[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000686682010 968877205 /nfs/dbraw/zinc/87/72/05/968877205.db2.gz IAELOXFTLQUTBU-NSHDSACASA-N 0 0 209.289 1.587 10 30 BDEERN C[C@H]1CC[N@H+](CC2(CC#N)CC2)C[C@@H]1C(=O)[O-] ZINC000693462835 968935043 /nfs/dbraw/zinc/93/50/43/968935043.db2.gz HRDIKVDDDZIZSA-QWRGUYRKSA-N 0 0 236.315 1.723 10 30 BDEERN COC[C@@]1(C(=O)[O-])CC[N@@H+]([C@H](C)CCC#N)C1 ZINC000709953341 969042390 /nfs/dbraw/zinc/04/23/90/969042390.db2.gz IENSJONBINFPBE-ZYHUDNBSSA-N 0 0 240.303 1.102 10 30 BDEERN C=C[C@@H]([NH2+]CCSCC(C)C)C(=O)[O-] ZINC000397133009 972970424 /nfs/dbraw/zinc/97/04/24/972970424.db2.gz AEPRDVMVLCJVIB-SECBINFHSA-N 0 0 217.334 1.604 10 30 BDEERN C#CCCCCC[NH2+][C@H](C(=O)[O-])C(C)C ZINC000686684580 976115246 /nfs/dbraw/zinc/11/52/46/976115246.db2.gz XFMVSCVUTMVVIE-NSHDSACASA-N 0 0 211.305 1.879 10 30 BDEERN C[C@@H]1CC[N@H+](CC2(C#N)CC2)[C@H](C(=O)[O-])C1 ZINC000691551668 976366907 /nfs/dbraw/zinc/36/69/07/976366907.db2.gz BEOUFCSOOXHFAA-ZJUUUORDSA-N 0 0 222.288 1.475 10 30 BDEERN C=CC[C@@H]1CCCC[C@H]1[NH2+]C[C@](C)(O)C(=O)[O-] ZINC000692239670 976407776 /nfs/dbraw/zinc/40/77/76/976407776.db2.gz MJQGFKQVULCDET-WZRBSPASSA-N 0 0 241.331 1.547 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCOC1(C)C)C(=O)[O-] ZINC000693062880 976587153 /nfs/dbraw/zinc/58/71/53/976587153.db2.gz AZHQHJSRVUPMIW-IUCAKERBSA-N 0 0 213.277 1.030 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1Cc2ccccc2CO1)C(=O)[O-] ZINC000700268827 976941163 /nfs/dbraw/zinc/94/11/63/976941163.db2.gz LBULVSSVAQUEEP-STQMWFEESA-N 0 0 247.294 1.357 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H](C)Oc1ccccc1)C(=O)[O-] ZINC000700296314 976942478 /nfs/dbraw/zinc/94/24/78/976942478.db2.gz CMZOMNVBSANZPN-ZYHUDNBSSA-N 0 0 235.283 1.683 10 30 BDEERN C=CCOCCC[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000700897099 976989202 /nfs/dbraw/zinc/98/92/02/976989202.db2.gz FKBLVOWILQNSGO-ZDUSSCGKSA-N 0 0 249.310 1.995 10 30 BDEERN C=C[C@@H]([NH2+]CC[C@@H]1CC1(F)F)C(=O)[O-] ZINC000701947000 977055342 /nfs/dbraw/zinc/05/53/42/977055342.db2.gz XXQBXPRSNXMJGG-RNFRBKRXSA-N 0 0 205.204 1.261 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(C)C)C1 ZINC000703645887 977174192 /nfs/dbraw/zinc/17/41/92/977174192.db2.gz HZOLPGPBFUPKKC-QWRGUYRKSA-N 0 0 211.305 1.994 10 30 BDEERN C[C@H]1C[N@H+](CCCC#N)C[C@]1(C)C(=O)[O-] ZINC000710250089 977498257 /nfs/dbraw/zinc/49/82/57/977498257.db2.gz ZSLICDUEEDETJG-ONGXEEELSA-N 0 0 210.277 1.333 10 30 BDEERN N#CCC[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC000711650713 977562224 /nfs/dbraw/zinc/56/22/24/977562224.db2.gz PYUAZVPDHCTLBZ-KOLCDFICSA-N 0 0 208.261 1.229 10 30 BDEERN C=CC[C@H](C)[N@@H+]1CC[C@](OC)(C(=O)[O-])C1 ZINC000715023959 977688665 /nfs/dbraw/zinc/68/86/65/977688665.db2.gz QKAVSNOHHNMMIX-GXSJLCMTSA-N 0 0 213.277 1.127 10 30 BDEERN C=C[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])c(F)c1 ZINC000717425830 977898248 /nfs/dbraw/zinc/89/82/48/977898248.db2.gz AVXDJWKLFRUXEC-SECBINFHSA-N 0 0 239.246 1.160 10 30 BDEERN Cc1nc(C#CC(=O)OC(C)(C)C)co1 ZINC000685953772 538898781 /nfs/dbraw/zinc/89/87/81/538898781.db2.gz PWBBKBYTLUUQFC-UHFFFAOYSA-N 0 0 207.229 1.676 10 30 BDEERN C#CC(=O)CCC1CN(C(=O)OC(C)(C)C)C1 ZINC000685959029 538906253 /nfs/dbraw/zinc/90/62/53/538906253.db2.gz IGJSHCMNOLCELW-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN CC(C)(C)OC(=O)NCCC(=O)CC[C@H]1CO1 ZINC000685959633 538906620 /nfs/dbraw/zinc/90/66/20/538906620.db2.gz MYZRRFONKJGTSA-JTQLQIEISA-N 0 0 243.303 1.649 10 30 BDEERN C#CC(=O)[C@@H](CC1CC1)NC(=O)OC(C)(C)C ZINC000685961381 538908389 /nfs/dbraw/zinc/90/83/89/538908389.db2.gz HJGVFRPYJJROLG-SNVBAGLBSA-N 0 0 237.299 1.882 10 30 BDEERN C#Cc1ccccc1NC(=O)CN(C)C ZINC000675080010 538915437 /nfs/dbraw/zinc/91/54/37/538915437.db2.gz ZXUKSAXJNXEXCD-UHFFFAOYSA-N 0 0 202.257 1.168 10 30 BDEERN O=C(CS)N[C@H]1CCCSCC1 ZINC000575517283 398179390 /nfs/dbraw/zinc/17/93/90/398179390.db2.gz DILLZNRAZDKFKA-ZETCQYMHSA-N 0 0 205.348 1.318 10 30 BDEERN Cc1cc(NC[C@@H]2CCC[C@@H]2O)cc(C#N)n1 ZINC000308283275 178167022 /nfs/dbraw/zinc/16/70/22/178167022.db2.gz ZYTFGUHUHSQXEN-GWCFXTLKSA-N 0 0 231.299 1.835 10 30 BDEERN Cc1cc(NN)n2c3ccccc3nc2c1C#N ZINC000040546082 178177193 /nfs/dbraw/zinc/17/71/93/178177193.db2.gz WEGLBUFDRNGSJV-UHFFFAOYSA-N 0 0 237.266 1.953 10 30 BDEERN Cc1cc(OC[C@@H](N)C#N)ccc1Cl ZINC000019666028 178212295 /nfs/dbraw/zinc/21/22/95/178212295.db2.gz TZLXWMPVQYOANJ-QMMMGPOBSA-N 0 0 210.664 1.878 10 30 BDEERN Cc1cc(SCC[C@@](C)(N)C#N)n(C)n1 ZINC000052311810 178218407 /nfs/dbraw/zinc/21/84/07/178218407.db2.gz YUQQKEGYOATYJH-SNVBAGLBSA-N 0 0 224.333 1.452 10 30 BDEERN Cc1cc([N+](=O)[O-])c(C)cc1OC/C(N)=N/O ZINC000061192013 178269574 /nfs/dbraw/zinc/26/95/74/178269574.db2.gz IXJVVEQGHWIJSG-UHFFFAOYSA-N 0 0 239.231 1.337 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]12CO[C@H](C)C2 ZINC000401893083 538950453 /nfs/dbraw/zinc/95/04/53/538950453.db2.gz UHPJPFMYNOCREN-YUSALJHKSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CO[C@@H](C)C2 ZINC000401893356 538950464 /nfs/dbraw/zinc/95/04/64/538950464.db2.gz ULOSEVBOHIJURG-LSJOCFKGSA-N 0 0 214.261 1.276 10 30 BDEERN N#Cc1ccc([C@H]2CC[N@@H+](CCO)C2)cc1 ZINC000616613049 349604448 /nfs/dbraw/zinc/60/44/48/349604448.db2.gz HPAWQBGZXSRUGX-ZDUSSCGKSA-N 0 0 216.284 1.340 10 30 BDEERN CC(C)(C)OC(=O)NCC(=O)C1=COCCC1 ZINC000405617497 538960374 /nfs/dbraw/zinc/96/03/74/538960374.db2.gz SBJVONSGUGWNOQ-UHFFFAOYSA-N 0 0 241.287 1.775 10 30 BDEERN CC(=O)ON1C(C)(C)[C@H]2CC[C@]1(C)/C(=N/O)C2 ZINC000001500437 342701863 /nfs/dbraw/zinc/70/18/63/342701863.db2.gz BSDUYRJFVXDWNM-ASYYLGADSA-N 0 0 240.303 1.948 10 30 BDEERN C#CCCC(=O)CNC(=O)OCc1ccccc1 ZINC000406021149 538962431 /nfs/dbraw/zinc/96/24/31/538962431.db2.gz NSTKSYYJAWQXKX-UHFFFAOYSA-N 0 0 245.278 1.895 10 30 BDEERN CCc1ccc(/C=N/N=C2/NC(=O)CS2)cc1 ZINC000003095119 342730391 /nfs/dbraw/zinc/73/03/91/342730391.db2.gz SUUZGSBYUVLFJV-NTUHNPAUSA-N 0 0 247.323 1.802 10 30 BDEERN O=S(=O)(/N=C/c1cccnc1)c1ccccc1 ZINC000003172681 342731116 /nfs/dbraw/zinc/73/11/16/342731116.db2.gz VFQWDCJQHDDKGJ-GXDHUFHOSA-N 0 0 246.291 1.889 10 30 BDEERN C[C@H](C#N)NC(=O)CNc1ccccc1Cl ZINC000309596977 342731502 /nfs/dbraw/zinc/73/15/02/342731502.db2.gz WKNIPIBSYHXHGV-MRVPVSSYSA-N 0 0 237.690 1.780 10 30 BDEERN C#Cc1ccc(OCCN2CCOCC2)cc1 ZINC000146296224 342767926 /nfs/dbraw/zinc/76/79/26/342767926.db2.gz NYFDERBXIMWIBT-UHFFFAOYSA-N 0 0 231.295 1.379 10 30 BDEERN COC(=O)c1ccc(COC[C@H]2CO2)cc1 ZINC000147717127 342779184 /nfs/dbraw/zinc/77/91/84/342779184.db2.gz FOTKQVLDCXNJMD-NSHDSACASA-N 0 0 222.240 1.389 10 30 BDEERN CCOC(=O)C[C@H](C#N)c1ccc(O)cc1 ZINC000149616211 342793701 /nfs/dbraw/zinc/79/37/01/342793701.db2.gz AGSFEKWJKOEUMJ-SNVBAGLBSA-N 0 0 219.240 1.953 10 30 BDEERN CCC(CC)[C@@H](C)NC(=O)[C@@H](CC)/C(N)=N/O ZINC000104448358 168399754 /nfs/dbraw/zinc/39/97/54/168399754.db2.gz UQGVEYBCUXGIDP-SCZZXKLOSA-N 0 0 243.351 1.700 10 30 BDEERN C#CCNc1ncccc1Br ZINC000042376513 361989381 /nfs/dbraw/zinc/98/93/81/361989381.db2.gz QSNOPPXJPCNZIT-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN C=CCN(CCOC)C(=O)OC(C)C ZINC000234653117 259326679 /nfs/dbraw/zinc/32/66/79/259326679.db2.gz QHUOTGBIIXTRSL-UHFFFAOYSA-N 0 0 201.266 1.666 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)nc1[N+](=O)[O-] ZINC000309226633 342915810 /nfs/dbraw/zinc/91/58/10/342915810.db2.gz UHAZVYGJRLUGGN-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN COc1cc(CCC=O)cc(OC)c1OC ZINC000019682846 342953579 /nfs/dbraw/zinc/95/35/79/342953579.db2.gz JCTZAADKOVINBU-UHFFFAOYSA-N 0 0 224.256 1.844 10 30 BDEERN CCN(C)c1noc(-c2cc(C#N)cn2C)n1 ZINC000234010682 342990204 /nfs/dbraw/zinc/99/02/04/342990204.db2.gz UENSHGYJCVZRBD-UHFFFAOYSA-N 0 0 231.259 1.403 10 30 BDEERN N#Cc1ccc(-c2nc([C@@H]3CCCO3)no2)nc1 ZINC000236258103 343088498 /nfs/dbraw/zinc/08/84/98/343088498.db2.gz WHNUUNMKMOUZRB-JTQLQIEISA-N 0 0 242.238 1.855 10 30 BDEERN Cc1ccc(C)c([C@@H](C#N)NCCO)c1 ZINC000053708201 178493863 /nfs/dbraw/zinc/49/38/63/178493863.db2.gz MRLSJHJQYCFMOT-GFCCVEGCSA-N 0 0 204.273 1.450 10 30 BDEERN Cc1cccc(S(=O)(=O)[C@H](C)C#N)c1 ZINC000043523018 343124936 /nfs/dbraw/zinc/12/49/36/343124936.db2.gz AXBNUYYDZXTKGI-SECBINFHSA-N 0 0 209.270 1.681 10 30 BDEERN CC[C@@H](C#N)[S@](=O)c1ccccc1N ZINC000043554124 343140653 /nfs/dbraw/zinc/14/06/53/343140653.db2.gz LOGJJIVULQJEDU-RMLUDKJBSA-N 0 0 208.286 1.679 10 30 BDEERN CC[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000043557793 343143784 /nfs/dbraw/zinc/14/37/84/343143784.db2.gz FXCCHHWPPXNSFD-VIFPVBQESA-N 0 0 227.260 1.902 10 30 BDEERN C[C@H]1CN(C(=O)OC(C)(C)C)C[C@](N)(C#N)C1 ZINC000401758739 343218550 /nfs/dbraw/zinc/21/85/50/343218550.db2.gz ARZDGGODONZJQD-BXKDBHETSA-N 0 0 239.319 1.484 10 30 BDEERN Cc1ccc(C(=O)/C=N/N2CCN(C)CC2)cc1 ZINC000031879275 343226069 /nfs/dbraw/zinc/22/60/69/343226069.db2.gz PLNFNWUUHPIZQJ-RVDMUPIBSA-N 0 0 245.326 1.411 10 30 BDEERN N#CCc1nccc(C#N)c1OC(F)(F)F ZINC000309368099 343333243 /nfs/dbraw/zinc/33/32/43/343333243.db2.gz QDIMKNXECZGPPC-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN F[C@H](C(F)(F)F)C(F)(F)COC[C@@H]1CO1 ZINC000038171682 343372319 /nfs/dbraw/zinc/37/23/19/343372319.db2.gz OHNPHEFKAOEHSF-UHNVWZDZSA-N 0 0 238.127 1.938 10 30 BDEERN CCc1ccc(CC)c(C(=O)NO)c1O ZINC000039101369 343384094 /nfs/dbraw/zinc/38/40/94/343384094.db2.gz FCPRZXYDUDXNRO-UHFFFAOYSA-N 0 0 209.245 1.636 10 30 BDEERN COc1cc2c(cc1OC[C@@H]1CO1)CCC2=O ZINC000148592511 343393040 /nfs/dbraw/zinc/39/30/40/343393040.db2.gz LNVFHLHCNFLTPD-VIFPVBQESA-N 0 0 234.251 1.602 10 30 BDEERN CCN(CC)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000081181443 343416857 /nfs/dbraw/zinc/41/68/57/343416857.db2.gz QOISXDOWQFHSRP-ZJUUUORDSA-N 0 0 209.293 1.730 10 30 BDEERN Cn1cccc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000335737787 136351321 /nfs/dbraw/zinc/35/13/21/136351321.db2.gz UPFWFZAVYKYYOD-NXEZZACHSA-N 0 0 217.272 1.447 10 30 BDEERN C[C@@H]1C[C@@H](CNC(=O)C(C)(C)C#N)C[C@H](C)O1 ZINC000335710914 136337402 /nfs/dbraw/zinc/33/74/02/136337402.db2.gz CFTFMHVSXHWKTP-JGPRNRPPSA-N 0 0 238.331 1.856 10 30 BDEERN N#Cc1nccc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000310546955 343529439 /nfs/dbraw/zinc/52/94/39/343529439.db2.gz SPPUMBIGWXYFQM-VHSXEESVSA-N 0 0 232.287 1.311 10 30 BDEERN Cn1nccc1CN[C@@H]1CCCC[C@@H]1C#N ZINC000070904796 343564534 /nfs/dbraw/zinc/56/45/34/343564534.db2.gz GJZAHIHRTOAHCJ-ZYHUDNBSSA-N 0 0 218.304 1.592 10 30 BDEERN COC(=O)CC(=O)C=Cc1ccc(Cl)nc1 ZINC000049587157 343603989 /nfs/dbraw/zinc/60/39/89/343603989.db2.gz KKQMYWNFIHJJJZ-DUXPYHPUSA-N 0 0 239.658 1.880 10 30 BDEERN C#CCN[C@](C)(C(=O)OC)c1ccc(O)cc1 ZINC000051964289 166191796 /nfs/dbraw/zinc/19/17/96/166191796.db2.gz SEVYASOQJPZQFP-ZDUSSCGKSA-N 0 0 233.267 1.003 10 30 BDEERN N#CCc1ncc(OC(F)(F)F)cc1C#N ZINC000309513961 343661842 /nfs/dbraw/zinc/66/18/42/343661842.db2.gz SHKOXZOIRBOTGA-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CCOC(=O)/C(=C/c1cccs1)[N+](=O)[O-] ZINC000206644437 343701613 /nfs/dbraw/zinc/70/16/13/343701613.db2.gz ZCMXDJHYYSCTID-VURMDHGXSA-N 0 0 227.241 1.929 10 30 BDEERN C[C@]1(CNC(=O)C#CBr)CCCO1 ZINC000306473320 343809702 /nfs/dbraw/zinc/80/97/02/343809702.db2.gz UYSUXXYXZMTWHF-SECBINFHSA-N 0 0 246.104 1.028 10 30 BDEERN Cc1ccc(CNC(=O)CC#N)cc1C ZINC000059849297 178592003 /nfs/dbraw/zinc/59/20/03/178592003.db2.gz PTFYYATWVWIJOL-UHFFFAOYSA-N 0 0 202.257 1.833 10 30 BDEERN CCc1cc(-c2cccnc2)nn1CC=O ZINC000409440724 343854636 /nfs/dbraw/zinc/85/46/36/343854636.db2.gz OILQPQGRYTYYMY-UHFFFAOYSA-N 0 0 215.256 1.706 10 30 BDEERN O=CCc1cn(CCF)nc1-c1ccncc1 ZINC000409439722 343848416 /nfs/dbraw/zinc/84/84/16/343848416.db2.gz QIQUWZOEUQGXCW-UHFFFAOYSA-N 0 0 233.246 1.656 10 30 BDEERN N#CCn1c(=O)[nH]c(=S)cc1-c1cccnc1 ZINC000409440531 343852402 /nfs/dbraw/zinc/85/24/02/343852402.db2.gz XIHOEZLCXMSQRZ-UHFFFAOYSA-N 0 0 244.279 1.118 10 30 BDEERN C#CCn1nc(-c2cnccn2)cc1CC ZINC000409441356 343859087 /nfs/dbraw/zinc/85/90/87/343859087.db2.gz RFIZSRQBUGSPMI-UHFFFAOYSA-N 0 0 212.256 1.536 10 30 BDEERN CCc1cc(C(F)(F)F)nn1CC=O ZINC000409443717 343862949 /nfs/dbraw/zinc/86/29/49/343862949.db2.gz SHSYPJOVHLGLLN-UHFFFAOYSA-N 0 0 206.167 1.663 10 30 BDEERN COC(=O)c1cc(C(F)(F)F)nn1CC#N ZINC000409443152 343866260 /nfs/dbraw/zinc/86/62/60/343866260.db2.gz HVEKEORTEMKARI-UHFFFAOYSA-N 0 0 233.149 1.212 10 30 BDEERN C=C(Cl)CNC(=O)C#CBr ZINC000306693166 343870715 /nfs/dbraw/zinc/87/07/15/343870715.db2.gz QYSURKXIGSGDRT-UHFFFAOYSA-N 0 0 222.469 1.211 10 30 BDEERN CC[C@]1(C)C[C@@H]1NC(=O)C#CBr ZINC000307504891 343943790 /nfs/dbraw/zinc/94/37/90/343943790.db2.gz PTHPVHNCCIEARN-IONNQARKSA-N 0 0 230.105 1.647 10 30 BDEERN C=CC[C@H](C)NC(=O)C#CBr ZINC000307226095 343923768 /nfs/dbraw/zinc/92/37/68/343923768.db2.gz AETBFKDVYSFNPH-ZETCQYMHSA-N 0 0 216.078 1.423 10 30 BDEERN O=C(C#CBr)NCC1=CCCCC1 ZINC000307261397 343925382 /nfs/dbraw/zinc/92/53/82/343925382.db2.gz UZVXEJVSACZHSC-UHFFFAOYSA-N 0 0 242.116 1.959 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1ccc(CO)o1 ZINC000081556202 344144945 /nfs/dbraw/zinc/14/49/45/344144945.db2.gz KYNHAYNUDWESJJ-SKDRFNHKSA-N 0 0 220.272 1.554 10 30 BDEERN C[C@@](C#N)(NC(=O)CN1CCC12CCC2)C1CC1 ZINC000081545206 344145051 /nfs/dbraw/zinc/14/50/51/344145051.db2.gz WDGWVQGCUIXAAX-ZDUSSCGKSA-N 0 0 247.342 1.423 10 30 BDEERN O=CCOc1ccc2c(c1)CCC(=O)N2 ZINC000043803718 344225021 /nfs/dbraw/zinc/22/50/21/344225021.db2.gz OBRBTRWJIPDPPU-UHFFFAOYSA-N 0 0 205.213 1.149 10 30 BDEERN C=C(C[N@H+]1CCS[C@H](C)[C@H]1C)C(=O)[O-] ZINC000135393573 344254213 /nfs/dbraw/zinc/25/42/13/344254213.db2.gz NCJRQIBHRSLJRW-RKDXNWHRSA-N 0 0 215.318 1.453 10 30 BDEERN C#CCCC(=O)Nc1nccnc1Cl ZINC000236061741 344291060 /nfs/dbraw/zinc/29/10/60/344291060.db2.gz FPHVJHZRQVCXED-UHFFFAOYSA-N 0 0 209.636 1.482 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)cc1C ZINC000158057514 344330871 /nfs/dbraw/zinc/33/08/71/344330871.db2.gz CRCVCTOTMMBFMG-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN N#Cc1sc(N2CCSCC2)cc1N ZINC000236347925 344356221 /nfs/dbraw/zinc/35/62/21/344356221.db2.gz MNJLIGISNFKQHZ-UHFFFAOYSA-N 0 0 225.342 1.755 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1/C(N)=N/O ZINC000061886664 344424344 /nfs/dbraw/zinc/42/43/44/344424344.db2.gz OOUWOEUEJXHCLK-JGVFFNPUSA-N 0 0 243.307 1.426 10 30 BDEERN CCCNC(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000054825311 344457088 /nfs/dbraw/zinc/45/70/88/344457088.db2.gz FNMUPOFRUZPZOG-WDEREUQCSA-N 0 0 223.320 1.185 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@H]1CCCO[C@H]1C ZINC000408328975 344507886 /nfs/dbraw/zinc/50/78/86/344507886.db2.gz LGDJZQGEBXHFGD-VWYCJHECSA-N 0 0 224.304 1.420 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)o1 ZINC000158134968 344550166 /nfs/dbraw/zinc/55/01/66/344550166.db2.gz LRZFAWQJFOFURP-RXMQYKEDSA-N 0 0 215.050 1.180 10 30 BDEERN CS/C(=N\C#N)N[C@H]1CCCSC1 ZINC000220760818 344578346 /nfs/dbraw/zinc/57/83/46/344578346.db2.gz XLVXHYCAWJCRFL-ZETCQYMHSA-N 0 0 215.347 1.672 10 30 BDEERN CCCc1ccc(N(C)CCC#N)nn1 ZINC000259438436 344650363 /nfs/dbraw/zinc/65/03/63/344650363.db2.gz YGAHSDSAEWBNPN-UHFFFAOYSA-N 0 0 204.277 1.779 10 30 BDEERN CS(=O)(=O)OCCc1ccc(C#N)c(F)c1 ZINC000113485031 344663188 /nfs/dbraw/zinc/66/31/88/344663188.db2.gz TXRQNBIGZNVKDV-UHFFFAOYSA-N 0 0 243.259 1.216 10 30 BDEERN Cc1nocc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000259971224 344702912 /nfs/dbraw/zinc/70/29/12/344702912.db2.gz SWQQHAAKFJPYDX-SCZZXKLOSA-N 0 0 219.244 1.405 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1cscn1 ZINC000260149397 344712042 /nfs/dbraw/zinc/71/20/42/344712042.db2.gz SOTJYLKCAOBNQV-PSASIEDQSA-N 0 0 235.312 1.494 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)CC1CC1 ZINC000260280197 344808096 /nfs/dbraw/zinc/80/80/96/344808096.db2.gz YHWFHKHPHHVWEY-GHMZBOCLSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)c(C)nn1 ZINC000135626788 344809263 /nfs/dbraw/zinc/80/92/63/344809263.db2.gz YDNKDMYIBJYUGN-JQWIXIFHSA-N 0 0 244.298 1.516 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H]2O)c([N+](=O)[O-])c1 ZINC000077994250 344829263 /nfs/dbraw/zinc/82/92/63/344829263.db2.gz MVPSVSYUSKRETF-CMPLNLGQSA-N 0 0 247.254 1.792 10 30 BDEERN CCOc1ccc(C#CC(=O)OC)cc1 ZINC000039099286 344831449 /nfs/dbraw/zinc/83/14/49/344831449.db2.gz QLRFTYVLYFNRMK-UHFFFAOYSA-N 0 0 204.225 1.610 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)nc1N ZINC000238669612 344849095 /nfs/dbraw/zinc/84/90/95/344849095.db2.gz DQFXPAYQVLOTQH-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN CC(C)(C)OC(=O)N1CC/C(=N\O)[C@@H](F)C1 ZINC000306963997 344852050 /nfs/dbraw/zinc/85/20/50/344852050.db2.gz DDCRUWCZTZEPRX-ZMMCGQQISA-N 0 0 232.255 1.796 10 30 BDEERN C#C[C@@H](C)Oc1nnc(Br)s1 ZINC000235241229 344856192 /nfs/dbraw/zinc/85/61/92/344856192.db2.gz CTYWHEAFOUPKFM-SCSAIBSYSA-N 0 0 233.090 1.701 10 30 BDEERN C[C@@H](S)C(=O)N1CCSC[C@@H]1C ZINC000235262660 344862646 /nfs/dbraw/zinc/86/26/46/344862646.db2.gz UCPULUNNHNUVLP-NKWVEPMBSA-N 0 0 205.348 1.269 10 30 BDEERN CC#CCCn1cnc(Cl)c(OC)c1=O ZINC000166393305 344885842 /nfs/dbraw/zinc/88/58/42/344885842.db2.gz QRENMGJRFMVCQM-UHFFFAOYSA-N 0 0 226.663 1.319 10 30 BDEERN COC(=O)[C@H]1O[C@]12CCCC21CCOCC1 ZINC000300992634 537876555 /nfs/dbraw/zinc/87/65/55/537876555.db2.gz WGJZAXBBASRRSI-BXKDBHETSA-N 0 0 226.272 1.278 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]1(C)C(C)(C)OC ZINC000301024503 537879061 /nfs/dbraw/zinc/87/90/61/537879061.db2.gz RHAPBAZQNPNTPV-VXGBXAGGSA-N 0 0 230.304 1.912 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)cc1CO ZINC000238724805 344990546 /nfs/dbraw/zinc/99/05/46/344990546.db2.gz MZUNBHNXLSSPTM-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN CO[C@H](C(=O)N[C@H]1CCC[C@H]1C#N)C1CC1 ZINC000408286278 345047198 /nfs/dbraw/zinc/04/71/98/345047198.db2.gz KIVLSNGUCGFGRA-DCAQKATOSA-N 0 0 222.288 1.220 10 30 BDEERN C[C@](N)(C#N)COc1ccccc1Cl ZINC000238451409 345051270 /nfs/dbraw/zinc/05/12/70/345051270.db2.gz VZHPLIQYLKVWOD-JTQLQIEISA-N 0 0 210.664 1.960 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CCn2ccnc2C1 ZINC000062255340 345031289 /nfs/dbraw/zinc/03/12/89/345031289.db2.gz KBWGYECPHLCTET-UHFFFAOYSA-N 0 0 246.314 1.555 10 30 BDEERN N#Cc1ccc(N)nc1OC(F)(F)F ZINC000238577799 345080408 /nfs/dbraw/zinc/08/04/08/345080408.db2.gz RGDVSRQTIOMIOK-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN Cn1cnc([N+](=O)[O-])c1CN1CCC(C#N)CC1 ZINC000408307363 345104062 /nfs/dbraw/zinc/10/40/62/345104062.db2.gz DLNBKKDZRUDPRG-UHFFFAOYSA-N 0 0 249.274 1.064 10 30 BDEERN N#CCc1cnc(N)cc1OC(F)(F)F ZINC000238703425 345114228 /nfs/dbraw/zinc/11/42/28/345114228.db2.gz QLQWXYGUAXTSQL-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1Nc1ccnc(C2CC2)n1 ZINC000408328723 345179094 /nfs/dbraw/zinc/17/90/94/345179094.db2.gz KJJBXTMVBJBVBT-QWRGUYRKSA-N 0 0 228.299 1.880 10 30 BDEERN C[C@](O)(CN[C@H]1CCC[C@H]1C#N)C(F)(F)F ZINC000408466509 345315238 /nfs/dbraw/zinc/31/52/38/345315238.db2.gz LPQYDSRLEBMYEX-CIUDSAMLSA-N 0 0 236.237 1.582 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CC[C@@H]1OC ZINC000675076671 537892564 /nfs/dbraw/zinc/89/25/64/537892564.db2.gz QAABDKNNJXJUMX-QWRGUYRKSA-N 0 0 209.289 1.474 10 30 BDEERN N#CCc1c(C#N)cncc1OC(F)(F)F ZINC000390245093 345310556 /nfs/dbraw/zinc/31/05/56/345310556.db2.gz IWNMJILOKOXFCR-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN Cc1cc(C(F)F)nc2c(C#N)cnn21 ZINC000720978735 537895739 /nfs/dbraw/zinc/89/57/39/537895739.db2.gz UXXHLSMPCRNHDZ-UHFFFAOYSA-N 0 0 208.171 1.847 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@H]1OCCc2ccccc21 ZINC000158436886 345333553 /nfs/dbraw/zinc/33/35/53/345333553.db2.gz YDZZQVBJPKDFTJ-RISCZKNCSA-N 0 0 243.306 1.828 10 30 BDEERN Cc1ccnc(N[C@@H]2C[C@H]2CO)c1C#N ZINC000378758767 345543308 /nfs/dbraw/zinc/54/33/08/345543308.db2.gz ZPDGLNUKSXMJCC-WCBMZHEXSA-N 0 0 203.245 1.054 10 30 BDEERN Cc1cn(CC2(C#N)CCCC2)nc1N ZINC000405214103 537904595 /nfs/dbraw/zinc/90/45/95/537904595.db2.gz GAICWAOQQPTAPF-UHFFFAOYSA-N 0 0 204.277 1.688 10 30 BDEERN C=C(C)[C@@H](Nc1cccc(C)c1)C(N)=O ZINC000158877342 345739133 /nfs/dbraw/zinc/73/91/33/345739133.db2.gz YXRFECJOZPOHEM-LLVKDONJSA-N 0 0 204.273 1.837 10 30 BDEERN O=C1C=C(N2CCCCC2)c2ncccc2C1=O ZINC000032250833 345759225 /nfs/dbraw/zinc/75/92/25/345759225.db2.gz UHHIHKYHYKBUGJ-UHFFFAOYSA-N 0 0 242.278 1.674 10 30 BDEERN N#Cc1cncc(C(=O)c2ccc(CO)cc2)c1 ZINC000113924684 345755372 /nfs/dbraw/zinc/75/53/72/345755372.db2.gz ZOYIBZJYQAPZFO-UHFFFAOYSA-N 0 0 238.246 1.677 10 30 BDEERN C=CCOc1cccc(CCNC(N)=O)c1 ZINC000143035777 345864577 /nfs/dbraw/zinc/86/45/77/345864577.db2.gz PUXFZNUCYFEYQA-UHFFFAOYSA-N 0 0 220.272 1.462 10 30 BDEERN CS(=O)(=O)OCc1ncc(Cl)s1 ZINC000220833307 345862521 /nfs/dbraw/zinc/86/25/21/345862521.db2.gz XWALZGMAQOYKJH-UHFFFAOYSA-N 0 0 227.694 1.273 10 30 BDEERN C[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@H]2O[C@H]21 ZINC000142576986 345863351 /nfs/dbraw/zinc/86/33/51/345863351.db2.gz UMFFTUGQHWRSRC-URUOUCFMSA-N 0 0 207.185 1.816 10 30 BDEERN COc1c(CC#N)cc(CC#N)c(OC)c1OC ZINC000034458530 345834632 /nfs/dbraw/zinc/83/46/32/345834632.db2.gz JBKXWNZVCFASOD-UHFFFAOYSA-N 0 0 246.266 1.845 10 30 BDEERN O=C1CCSC(=O)N1CC1(CS)CC1 ZINC000166878607 345925349 /nfs/dbraw/zinc/92/53/49/345925349.db2.gz XVOPDUBPMDBEEN-UHFFFAOYSA-N 0 0 231.342 1.782 10 30 BDEERN Cc1ccnc(N2CCC[C@@H](C=O)C2)n1 ZINC000061860047 345964267 /nfs/dbraw/zinc/96/42/67/345964267.db2.gz LWXSJZRLYOHIJC-SNVBAGLBSA-N 0 0 205.261 1.200 10 30 BDEERN C=C(OS(C)(=O)=O)c1ccc(OC)cc1 ZINC000147405624 346024275 /nfs/dbraw/zinc/02/42/75/346024275.db2.gz HAUFHEDFBOCSTH-UHFFFAOYSA-N 0 0 228.269 1.642 10 30 BDEERN N#Cc1ccc(C(N)=O)c(OC(F)(F)F)c1 ZINC000148442464 346132947 /nfs/dbraw/zinc/13/29/47/346132947.db2.gz ZHROMQFFTZGEHL-UHFFFAOYSA-N 0 0 230.145 1.556 10 30 BDEERN C=CCn1cc(N)c(C)c(Br)c1=O ZINC000166982732 346176089 /nfs/dbraw/zinc/17/60/89/346176089.db2.gz KANLCTVCXVKNBX-UHFFFAOYSA-N 0 0 243.104 1.687 10 30 BDEERN N#Cc1cc([C@@H](O)C(F)F)ccc1F ZINC000236513166 346247292 /nfs/dbraw/zinc/24/72/92/346247292.db2.gz CHFWUNDRTJKYPR-MRVPVSSYSA-N 0 0 201.147 1.996 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000587313318 346359358 /nfs/dbraw/zinc/35/93/58/346359358.db2.gz FPCOOERXLHIFKK-VXGBXAGGSA-N 0 0 231.299 1.977 10 30 BDEERN Cc1nc(C#N)sc1-c1ncccn1 ZINC000669379944 537982875 /nfs/dbraw/zinc/98/28/75/537982875.db2.gz IXBXQVYLKLSGMF-UHFFFAOYSA-N 0 0 202.242 1.780 10 30 BDEERN O=CCn1ccc(-c2ccc(F)cn2)n1 ZINC000216073435 349975056 /nfs/dbraw/zinc/97/50/56/349975056.db2.gz KZIZVPFCTXTTGD-UHFFFAOYSA-N 0 0 205.192 1.283 10 30 BDEERN CS(=O)(=O)O[C@H]1CCc2ccccc2C1 ZINC000164086091 346590187 /nfs/dbraw/zinc/59/01/87/346590187.db2.gz GCHSTPNWXULIPY-NSHDSACASA-N 0 0 226.297 1.520 10 30 BDEERN NN=C(N)Nc1ccc(Cl)cc1F ZINC000164594066 346611661 /nfs/dbraw/zinc/61/16/61/346611661.db2.gz GJHOGIGPZSYEEU-UHFFFAOYSA-N 0 0 202.620 1.079 10 30 BDEERN Cc1cccc(N)c1C(=O)N(C)[C@H](C)CC#N ZINC000063084843 179119570 /nfs/dbraw/zinc/11/95/70/179119570.db2.gz IHDNAZHTJHCBQR-SNVBAGLBSA-N 0 0 231.299 1.951 10 30 BDEERN CCOC(=O)C#Cc1nc(C)cc(C)n1 ZINC000196866163 346650247 /nfs/dbraw/zinc/65/02/47/346650247.db2.gz ZDKRDNLHYASZEE-UHFFFAOYSA-N 0 0 204.229 1.008 10 30 BDEERN CNC(N=N)Nc1c(F)cccc1Cl ZINC000164784396 346625480 /nfs/dbraw/zinc/62/54/80/346625480.db2.gz DVDCMWIZKWJHSE-UHFFFAOYSA-N 0 0 216.647 1.340 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccccc1C#N ZINC000019835513 187370172 /nfs/dbraw/zinc/37/01/72/187370172.db2.gz KTSJKHPRJIILAK-LLVKDONJSA-N 0 0 217.224 1.321 10 30 BDEERN Cc1cccc([C@H](C#N)NCCCO)c1 ZINC000019987555 179192268 /nfs/dbraw/zinc/19/22/68/179192268.db2.gz LGZOXMPUEZVFPR-LBPRGKRZSA-N 0 0 204.273 1.532 10 30 BDEERN C[C@@H](C#N)CN(C)[C@H]1CCCCCC1=O ZINC000251063863 362835710 /nfs/dbraw/zinc/83/57/10/362835710.db2.gz CUJQXCSPFGCEIR-QWRGUYRKSA-N 0 0 208.305 1.980 10 30 BDEERN N#Cc1ccccc1C[C@@H]1C[NH2+][C@H](C(=O)[O-])C1 ZINC000199481553 347435021 /nfs/dbraw/zinc/43/50/21/347435021.db2.gz LMXYNNZXNRORJH-CABZTGNLSA-N 0 0 230.267 1.163 10 30 BDEERN COC1=C(OC)C(=O)c2c(C)cccc2C1=O ZINC000196266367 347491284 /nfs/dbraw/zinc/49/12/84/347491284.db2.gz BGIBLSNQORNFEG-UHFFFAOYSA-N 0 0 232.235 1.878 10 30 BDEERN CC1CC(C(=O)NC2(C#N)CCCC2)C1 ZINC000531239343 347840773 /nfs/dbraw/zinc/84/07/73/347840773.db2.gz XTOQVFONGDVRBE-UHFFFAOYSA-N 0 0 206.289 1.985 10 30 BDEERN COC(=O)[C@]1(C#N)C[C@H]1c1ccccc1 ZINC000196648472 347964616 /nfs/dbraw/zinc/96/46/16/347964616.db2.gz CUDAVJMCZIAPOV-JQWIXIFHSA-N 0 0 201.225 1.857 10 30 BDEERN CC[C@@H](NCc1csc(C#N)c1)C(=O)OC ZINC000669381587 537995555 /nfs/dbraw/zinc/99/55/55/537995555.db2.gz OMSNTJUBSNLNRK-SNVBAGLBSA-N 0 0 238.312 1.661 10 30 BDEERN Cn1cnnc1S[C@H]1CCC[C@@H]1C#N ZINC000037155374 348025543 /nfs/dbraw/zinc/02/55/43/348025543.db2.gz FLJINPYAGUOBJK-SFYZADRCSA-N 0 0 208.290 1.599 10 30 BDEERN Cc1ccccc1[C@H](C#N)NCCCO ZINC000019987125 179333256 /nfs/dbraw/zinc/33/32/56/179333256.db2.gz XCQWRXXCIYJDNA-LBPRGKRZSA-N 0 0 204.273 1.532 10 30 BDEERN COC(=O)C[C@H](c1ccccc1)[C@@H]1CO1 ZINC000196813768 348032768 /nfs/dbraw/zinc/03/27/68/348032768.db2.gz YNIAWVBILBAPIR-MNOVXSKESA-N 0 0 206.241 1.732 10 30 BDEERN CCS(=O)(=O)N[C@@H]1CCCC[C@H]1C#N ZINC000594835408 348115089 /nfs/dbraw/zinc/11/50/89/348115089.db2.gz PLVMIYLONOWBRI-DTWKUNHWSA-N 0 0 216.306 1.008 10 30 BDEERN C[C@H](CN[C@@H]1CCCC[C@H]1C#N)S(C)(=O)=O ZINC000595690003 348315683 /nfs/dbraw/zinc/31/56/83/348315683.db2.gz OFHKUMIVAMETAE-OUAUKWLOSA-N 0 0 244.360 1.091 10 30 BDEERN N#C[C@@H](c1ccsc1)N1CCOCC1 ZINC000037357419 348346862 /nfs/dbraw/zinc/34/68/62/348346862.db2.gz FWBUUNLIEOHMED-JTQLQIEISA-N 0 0 208.286 1.645 10 30 BDEERN C(O[C@H]1CCCC[C@@H]1OC[C@@H]1CO1)[C@H]1CO1 ZINC000253618184 187396242 /nfs/dbraw/zinc/39/62/42/187396242.db2.gz NOYXQFBTCCSKQG-USZNOCQGSA-N 0 0 228.288 1.128 10 30 BDEERN CS/C(=N/C#N)Oc1ccccc1N ZINC000073736725 187396253 /nfs/dbraw/zinc/39/62/53/187396253.db2.gz JNRWOSHFCOITOO-FMIVXFBMSA-N 0 0 207.258 1.848 10 30 BDEERN CCC(C#N)(CC)C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401882844 348569566 /nfs/dbraw/zinc/56/95/66/348569566.db2.gz CNLLUTJACYHGDV-GHMZBOCLSA-N 0 0 238.331 1.546 10 30 BDEERN N#CCCNC(=O)CSc1ccccc1N ZINC000019476834 187417180 /nfs/dbraw/zinc/41/71/80/187417180.db2.gz PONWXMCIJWTRLG-UHFFFAOYSA-N 0 0 235.312 1.391 10 30 BDEERN Cc1ccc2oc(C(=O)NC/C(N)=N/O)cc2c1 ZINC000042894273 187431411 /nfs/dbraw/zinc/43/14/11/187431411.db2.gz GFNLMADJVYLFMW-UHFFFAOYSA-N 0 0 247.254 1.217 10 30 BDEERN N#Cc1cccc(CNc2ccncn2)c1 ZINC000040863207 187428805 /nfs/dbraw/zinc/42/88/05/187428805.db2.gz XZCGUGIKDYZOOJ-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN Cc1csc(N(C)CC/C(N)=N/O)n1 ZINC000019834259 179782710 /nfs/dbraw/zinc/78/27/10/179782710.db2.gz RCKFXQLWCQHPGQ-UHFFFAOYSA-N 0 0 214.294 1.024 10 30 BDEERN CC(=O)N1CCc2onc(CS)c2C1 ZINC000725253123 538035996 /nfs/dbraw/zinc/03/59/96/538035996.db2.gz XDGMWCGJRPXFIK-UHFFFAOYSA-N 0 0 212.274 1.009 10 30 BDEERN CCCCOC(=O)C#Cc1ccccn1 ZINC000199475653 349222160 /nfs/dbraw/zinc/22/21/60/349222160.db2.gz WTDJZFSJKATPOT-UHFFFAOYSA-N 0 0 203.241 1.776 10 30 BDEERN CCOC(C#C[C@H]1CCCC[C@@H]1O)OCC ZINC000725254252 538044727 /nfs/dbraw/zinc/04/47/27/538044727.db2.gz ZETMCYZILSDDNE-NEPJUHHUSA-N 0 0 226.316 1.940 10 30 BDEERN CC(=O)C(C(C)=O)=C1CCS(=O)CC1 ZINC000058825762 191000745 /nfs/dbraw/zinc/00/07/45/191000745.db2.gz PJGAYHKVJAUOJM-UHFFFAOYSA-N 0 0 214.286 1.004 10 30 BDEERN N#Cc1cccc(C2=NCC(=O)C(=O)N2)c1 ZINC000146784275 350055379 /nfs/dbraw/zinc/05/53/79/350055379.db2.gz JWCVLNBDURSPHB-UHFFFAOYSA-N 0 0 213.196 1.014 10 30 BDEERN Cc1nc[nH]c1CN[C@H]1CCC[C@H]1C#N ZINC000061892649 180121082 /nfs/dbraw/zinc/12/10/82/180121082.db2.gz BJKDYQMAEKAOAC-UWVGGRQHSA-N 0 0 204.277 1.500 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]1(CC)COC ZINC000212099788 538067239 /nfs/dbraw/zinc/06/72/39/538067239.db2.gz KJCMYIKKVNOQFH-VXGBXAGGSA-N 0 0 230.304 1.914 10 30 BDEERN C=CCCC(=O)C#CI ZINC000220896070 350190104 /nfs/dbraw/zinc/19/01/04/350190104.db2.gz NFNXSSJTHCCZCS-UHFFFAOYSA-N 0 0 234.036 1.918 10 30 BDEERN Cc1nccc(CNc2cc(C#N)ccn2)n1 ZINC000038038207 180192549 /nfs/dbraw/zinc/19/25/49/180192549.db2.gz YSFISTHSEIJRKB-UHFFFAOYSA-N 0 0 225.255 1.664 10 30 BDEERN C=C(F)[C@]1(CC(=O)[O-])C[NH+]2CCC1CC2 ZINC000725260635 538082082 /nfs/dbraw/zinc/08/20/82/538082082.db2.gz WKDJXSKKRWUUHJ-NSHDSACASA-N 0 0 213.252 1.656 10 30 BDEERN CCOC(=O)c1cc(NCC#N)c(F)cc1N ZINC000725262022 538087782 /nfs/dbraw/zinc/08/77/82/538087782.db2.gz ROHSKTLMSXPDFN-UHFFFAOYSA-N 0 0 237.234 1.520 10 30 BDEERN CC(C)(C)[C@@H](O)CNc1ncncc1C#N ZINC000324427000 350298432 /nfs/dbraw/zinc/29/84/32/350298432.db2.gz OWQHSXNEOHZPDB-VIFPVBQESA-N 0 0 220.276 1.167 10 30 BDEERN C=CCNC(=O)N1CCC[C@H](n2cc(C)cn2)C1 ZINC000111787874 350305065 /nfs/dbraw/zinc/30/50/65/350305065.db2.gz TZAYIHJZCZNIEZ-LBPRGKRZSA-N 0 0 248.330 1.724 10 30 BDEERN Cc1ncn(C[C@@](C)(C#N)NC(C)C)c1C ZINC000051928015 180287369 /nfs/dbraw/zinc/28/73/69/180287369.db2.gz DYFRYPPHPXHXTO-GFCCVEGCSA-N 0 0 220.320 1.780 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C)NC[C@H](C)C#N ZINC000054181885 180348040 /nfs/dbraw/zinc/34/80/40/180348040.db2.gz CEZBPXHYAXMTSD-RKDXNWHRSA-N 0 0 220.320 1.847 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C)NC[C@@H](C)C#N ZINC000054181884 180348903 /nfs/dbraw/zinc/34/89/03/180348903.db2.gz CEZBPXHYAXMTSD-IUCAKERBSA-N 0 0 220.320 1.847 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NCC(F)(F)F ZINC000037971228 180349604 /nfs/dbraw/zinc/34/96/04/180349604.db2.gz TZODAHYIRYPUBE-QMMMGPOBSA-N 0 0 246.236 1.754 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C(C)C)c1CO ZINC000042529620 180352977 /nfs/dbraw/zinc/35/29/77/180352977.db2.gz FSKZXYSZRMWRQD-UHFFFAOYSA-N 0 0 236.319 1.349 10 30 BDEERN Cc1nn(C)c(N2CCC(C=O)CC2)c1C#N ZINC000104309493 180355707 /nfs/dbraw/zinc/35/57/07/180355707.db2.gz PKZRRWFBHDQNMP-UHFFFAOYSA-N 0 0 232.287 1.016 10 30 BDEERN Cc1nn(C)c(Oc2ccccc2C#N)c1N ZINC000036749512 180362107 /nfs/dbraw/zinc/36/21/07/180362107.db2.gz SKJDDCSIRBQFMT-UHFFFAOYSA-N 0 0 228.255 1.975 10 30 BDEERN Cc1nnc(C)n1/N=C/c1ccncc1 ZINC000003025296 180399106 /nfs/dbraw/zinc/39/91/06/180399106.db2.gz AEFHNWVCHJMBNR-KPKJPENVSA-N 0 0 201.233 1.172 10 30 BDEERN C[C@H]1C[C@@](C#N)(NCc2ccccc2)CO1 ZINC000401363569 350781753 /nfs/dbraw/zinc/78/17/53/350781753.db2.gz DBJYDPRKOOSJPV-AAEUAGOBSA-N 0 0 216.284 1.847 10 30 BDEERN C[C@@H](C#N)NC(=O)C1(Br)CCCC1 ZINC000306748736 350934332 /nfs/dbraw/zinc/93/43/32/350934332.db2.gz FOYLXRSDCJRNNO-ZETCQYMHSA-N 0 0 245.120 1.722 10 30 BDEERN N#CCCNC(=O)C1(Br)CCC1 ZINC000306710933 350870675 /nfs/dbraw/zinc/87/06/75/350870675.db2.gz NCJPTQJJIKBYQK-UHFFFAOYSA-N 0 0 231.093 1.334 10 30 BDEERN CC(C)(Br)C(=O)NCCC#N ZINC000159726581 350987053 /nfs/dbraw/zinc/98/70/53/350987053.db2.gz LEIMMZSJIVZQGC-UHFFFAOYSA-N 0 0 219.082 1.190 10 30 BDEERN N/C(Cc1ccc(Br)o1)=N/O ZINC000306772247 351009342 /nfs/dbraw/zinc/00/93/42/351009342.db2.gz SEWLQGIZOAEUNM-UHFFFAOYSA-N 0 0 219.038 1.331 10 30 BDEERN Cc1cnc(CN[C@H]2CCC[C@H]2C#N)o1 ZINC000231651626 351029687 /nfs/dbraw/zinc/02/96/87/351029687.db2.gz WIGSPFGJIKNMOS-UWVGGRQHSA-N 0 0 205.261 1.765 10 30 BDEERN CC(C)[C@@H](C=NN)NC(=O)OC(C)(C)C ZINC000256274647 351037087 /nfs/dbraw/zinc/03/70/87/351037087.db2.gz FXIJSMBSHPZXTJ-MRVPVSSYSA-N 0 0 215.297 1.480 10 30 BDEERN C[S@](=O)Nc1cc(Cl)ccc1C#N ZINC000306808641 351061376 /nfs/dbraw/zinc/06/13/76/351061376.db2.gz PRCLDFCRHHSTHD-ZDUSSCGKSA-N 0 0 214.677 1.917 10 30 BDEERN N#Cc1ccc([C@@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616636167 351123780 /nfs/dbraw/zinc/12/37/80/351123780.db2.gz PZLABZUQKLSTOU-NSHDSACASA-N 0 0 231.255 1.183 10 30 BDEERN CCN1CCOC[C@H]1c1cccc(C#N)c1 ZINC000616641838 351152450 /nfs/dbraw/zinc/15/24/50/351152450.db2.gz RQLXXXPJOXLJJY-ZDUSSCGKSA-N 0 0 216.284 1.951 10 30 BDEERN N#Cc1ccccc1[C@H]1COCCCN1CCO ZINC000616646077 351169659 /nfs/dbraw/zinc/16/96/59/351169659.db2.gz NRQADUKXGBLOQZ-CQSZACIVSA-N 0 0 246.310 1.314 10 30 BDEERN N#Cc1cccc([C@H]2CCOCCN2C(N)=O)c1 ZINC000616657788 351199656 /nfs/dbraw/zinc/19/96/56/351199656.db2.gz OSISVWWKYBUCEL-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN Cc1nnc(C2(C#N)CCOCC2)s1 ZINC000306975163 351395510 /nfs/dbraw/zinc/39/55/10/351395510.db2.gz XXBTVWGMFJXJAK-UHFFFAOYSA-N 0 0 209.274 1.418 10 30 BDEERN COC1(C)CCN(C2=CC(=O)CC2)CC1 ZINC000307027500 351435520 /nfs/dbraw/zinc/43/55/20/351435520.db2.gz CQOIEPDMQABOMW-UHFFFAOYSA-N 0 0 209.289 1.734 10 30 BDEERN C[C@@H]1CC[C@@](C=O)(Cc2ncnn2C)C1 ZINC000307036471 351438114 /nfs/dbraw/zinc/43/81/14/351438114.db2.gz XIRXWNINCIBDJI-KOLCDFICSA-N 0 0 207.277 1.363 10 30 BDEERN N#Cc1ccnc(NCc2ccccc2)n1 ZINC000231895430 351442617 /nfs/dbraw/zinc/44/26/17/351442617.db2.gz LMGHVZJRQPMKIL-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN Cc1cc(C#N)nc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000231902677 351451899 /nfs/dbraw/zinc/45/18/99/351451899.db2.gz JOYYHMYBQLYZFQ-JQWIXIFHSA-N 0 0 246.314 1.620 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)s1 ZINC000228936301 351507295 /nfs/dbraw/zinc/50/72/95/351507295.db2.gz HARUJSLKTXXYOJ-YFKPBYRVSA-N 0 0 231.118 1.648 10 30 BDEERN N#C[C@H]1OCC[C@H]1NCc1ccccc1 ZINC000307086070 351470881 /nfs/dbraw/zinc/47/08/81/351470881.db2.gz NAQFJGJXGYCLNZ-VXGBXAGGSA-N 0 0 202.257 1.457 10 30 BDEERN C[C@@H]1CCN(C(=O)CS)CCS1 ZINC000307162247 351520321 /nfs/dbraw/zinc/52/03/21/351520321.db2.gz YBJCOYMJVVSBSW-SSDOTTSWSA-N 0 0 205.348 1.270 10 30 BDEERN C=C(C(=O)OCC)[C@H](O)c1ccccc1 ZINC000019835942 187487922 /nfs/dbraw/zinc/48/79/22/187487922.db2.gz KOCVRYUTPIQIEF-NSHDSACASA-N 0 0 206.241 1.839 10 30 BDEERN C[C@H](S)C(=O)N1CCC(F)(F)CC1 ZINC000404894190 363071619 /nfs/dbraw/zinc/07/16/19/363071619.db2.gz MZFWLIRDCRVBNS-LURJTMIESA-N 0 0 209.261 1.562 10 30 BDEERN N#Cc1cnc2n[nH]c(Br)c2c1 ZINC000082362957 187487524 /nfs/dbraw/zinc/48/75/24/187487524.db2.gz JKPPGJFZCZMAOR-UHFFFAOYSA-N 0 0 223.033 1.592 10 30 BDEERN CN(O)C(=O)c1nc(Cl)ccc1Cl ZINC000307230313 351680808 /nfs/dbraw/zinc/68/08/08/351680808.db2.gz BNNQQMSEOVRWJC-UHFFFAOYSA-N 0 0 221.043 1.850 10 30 BDEERN N#Cc1cccc(CSC[C@@H](O)CO)c1 ZINC000058239969 187496534 /nfs/dbraw/zinc/49/65/34/187496534.db2.gz DNJQTQTTWPTSMS-NSHDSACASA-N 0 0 223.297 1.145 10 30 BDEERN O=C(C#CBr)N[C@H]1CCCOCC1 ZINC000307226592 351675223 /nfs/dbraw/zinc/67/52/23/351675223.db2.gz VRBPMVVJZARYDH-QMMMGPOBSA-N 0 0 246.104 1.028 10 30 BDEERN Nc1cccc(CC(=O)C2=COCC2)c1 ZINC000307260862 351803538 /nfs/dbraw/zinc/80/35/38/351803538.db2.gz ODDQGRREOGWPDD-UHFFFAOYSA-N 0 0 203.241 1.685 10 30 BDEERN N#C[C@@]1(Cc2ncccn2)CCCS1 ZINC000307331577 352048312 /nfs/dbraw/zinc/04/83/12/352048312.db2.gz ZJGXBFWMUSEQAX-JTQLQIEISA-N 0 0 205.286 1.808 10 30 BDEERN C=CC(C)(C)CCNC(=O)[C@@H]([NH3+])CCC ZINC000638455023 352265545 /nfs/dbraw/zinc/26/55/45/352265545.db2.gz PBKQHSMATCSBCZ-JTQLQIEISA-N 0 0 212.337 1.832 10 30 BDEERN COC(=O)Cc1cc(OC)c(C#N)cc1Cl ZINC000222948238 352363941 /nfs/dbraw/zinc/36/39/41/352363941.db2.gz FOQKSWFJLLJOLM-UHFFFAOYSA-N 0 0 239.658 1.936 10 30 BDEERN Cn1ccnc1Sc1ccnc(/C(N)=N/O)c1 ZINC000061814306 180755966 /nfs/dbraw/zinc/75/59/66/180755966.db2.gz RUTCZLBFZWYDEM-UHFFFAOYSA-N 0 0 249.299 1.061 10 30 BDEERN CC(C)(C)OC(=O)N1CC(O)(C2(C#N)CC2)C1 ZINC000307458381 352609701 /nfs/dbraw/zinc/60/97/01/352609701.db2.gz DWKIBLKLXQSXPC-UHFFFAOYSA-N 0 0 238.287 1.272 10 30 BDEERN N#C[C@H]1CCCCC[C@@H]1SCC(N)=O ZINC000300828987 352576240 /nfs/dbraw/zinc/57/62/40/352576240.db2.gz OGZOUJVJRGWWDK-BDAKNGLRSA-N 0 0 212.318 1.677 10 30 BDEERN COC1CN(c2cc(N)c(C#N)s2)C1 ZINC000307403584 352577849 /nfs/dbraw/zinc/57/78/49/352577849.db2.gz BYZXQXSOXDURNT-UHFFFAOYSA-N 0 0 209.274 1.037 10 30 BDEERN COc1c(C#N)cncc1C(F)(F)F ZINC000307538946 352643473 /nfs/dbraw/zinc/64/34/73/352643473.db2.gz XHQUCJQVHNGPAZ-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN N#C[C@@]1(CC2(CO)COC2)CCCS1 ZINC000307481185 352620765 /nfs/dbraw/zinc/62/07/65/352620765.db2.gz HHGOPKCKTULIHI-JTQLQIEISA-N 0 0 213.302 1.175 10 30 BDEERN Nc1ccc(C(=O)C2=COCC2)cc1F ZINC000307525716 352634662 /nfs/dbraw/zinc/63/46/62/352634662.db2.gz HVDXASGBUXTYCZ-UHFFFAOYSA-N 0 0 207.204 1.895 10 30 BDEERN CCC(CC)[C@]1(C#N)CCS(=O)(=O)C1 ZINC000307631205 352722396 /nfs/dbraw/zinc/72/23/96/352722396.db2.gz ZPLBJKRMHZXJDF-JTQLQIEISA-N 0 0 215.318 1.751 10 30 BDEERN CCOC(O)=C1C=CN=C(Cl)C1=O ZINC000307689121 352924766 /nfs/dbraw/zinc/92/47/66/352924766.db2.gz GIKZTQSDRDAVGD-YVMONPNESA-N 0 0 201.609 1.526 10 30 BDEERN N#CCOc1cc(F)c(N)cc1Cl ZINC000306443134 353015033 /nfs/dbraw/zinc/01/50/33/353015033.db2.gz LYYAGKFLESFNKC-UHFFFAOYSA-N 0 0 200.600 1.964 10 30 BDEERN Cc1cncc(C[C@@]2(C=O)CCOC2)c1 ZINC000306636892 353030838 /nfs/dbraw/zinc/03/08/38/353030838.db2.gz BFDXIOGPDMGIMD-GFCCVEGCSA-N 0 0 205.257 1.538 10 30 BDEERN C=CCNC(=O)CN(CCC#N)c1ccccc1 ZINC000019507539 166364746 /nfs/dbraw/zinc/36/47/46/166364746.db2.gz VZVKDBQNUCPBDB-UHFFFAOYSA-N 0 0 243.310 1.709 10 30 BDEERN CC(C)(NC(=O)CS)c1nccs1 ZINC000232532913 353113512 /nfs/dbraw/zinc/11/35/12/353113512.db2.gz HHNWWOQPTJFOGG-UHFFFAOYSA-N 0 0 216.331 1.424 10 30 BDEERN CCC(C)(C)NC(=O)C#CBr ZINC000307753827 353128482 /nfs/dbraw/zinc/12/84/82/353128482.db2.gz XGOOJBSPXLNLMO-UHFFFAOYSA-N 0 0 218.094 1.647 10 30 BDEERN C#CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000019822707 188059265 /nfs/dbraw/zinc/05/92/65/188059265.db2.gz XILZSBPBINCXAD-UHFFFAOYSA-N 0 0 214.673 1.747 10 30 BDEERN CC[NH+](CC)CC#CCN1C(=O)CC[C@H]1C ZINC000027761909 188059509 /nfs/dbraw/zinc/05/95/09/188059509.db2.gz JAQGGIPGDYWRJW-GFCCVEGCSA-N 0 0 222.332 1.343 10 30 BDEERN C#CCn1c(CNC(=O)C=C)nc2ccccc21 ZINC000035143569 188060518 /nfs/dbraw/zinc/06/05/18/188060518.db2.gz SCBVVEAUALRMLM-UHFFFAOYSA-N 0 0 239.278 1.472 10 30 BDEERN N#CCc1nnc(-c2ccc(F)cc2)[nH]1 ZINC000053994831 188086209 /nfs/dbraw/zinc/08/62/09/188086209.db2.gz NSYJTRSFUSGISW-UHFFFAOYSA-N 0 0 202.192 1.677 10 30 BDEERN CC(C)[C@@H](C=O)N1C(=O)c2ccccc2C1=O ZINC000005442545 188096726 /nfs/dbraw/zinc/09/67/26/188096726.db2.gz BERZBIGQXSVCBJ-LLVKDONJSA-N 0 0 231.251 1.506 10 30 BDEERN COc1cnc(C#C[C@H](C)O)c2[nH]ccc21 ZINC000089213096 188098027 /nfs/dbraw/zinc/09/80/27/188098027.db2.gz KZBZRAYHPLPLAJ-QMMMGPOBSA-N 0 0 216.240 1.304 10 30 BDEERN C=CCC1(O)CN(C(=O)OC(C)(C)C)C1 ZINC000086716130 188098320 /nfs/dbraw/zinc/09/83/20/188098320.db2.gz FKWKYNRMMWHMEF-UHFFFAOYSA-N 0 0 213.277 1.544 10 30 BDEERN C/C(=N/N)c1cc([N+](=O)[O-])ccc1Cl ZINC000004397979 188101676 /nfs/dbraw/zinc/10/16/76/188101676.db2.gz XXNREGWCGVDDQI-WZUFQYTHSA-N 0 0 213.624 1.931 10 30 BDEERN C/C(=N\O)c1ccccc1OCC(=O)N(C)C ZINC000019473953 188107702 /nfs/dbraw/zinc/10/77/02/188107702.db2.gz XJBFGXJGAAJTNQ-UKTHLTGXSA-N 0 0 236.271 1.352 10 30 BDEERN N#CCCCn1c(=O)cnc2ccccc21 ZINC000019470926 188107977 /nfs/dbraw/zinc/10/79/77/188107977.db2.gz YSSFMMLJTTVNET-UHFFFAOYSA-N 0 0 213.240 1.700 10 30 BDEERN N#CCCn1cc(O)c2ccccc2c1=O ZINC000026522471 188110153 /nfs/dbraw/zinc/11/01/53/188110153.db2.gz VWTPOOLSAIOKDY-UHFFFAOYSA-N 0 0 214.224 1.239 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2CCC[C@H](O)C2)cc1 ZINC000075156786 188114518 /nfs/dbraw/zinc/11/45/18/188114518.db2.gz MVDDDRMEXJJFES-STQMWFEESA-N 0 0 244.294 1.592 10 30 BDEERN N#Cc1ccc(-c2noc(CN)n2)s1 ZINC000073641120 188114783 /nfs/dbraw/zinc/11/47/83/188114783.db2.gz KNTAOXGCQVDBAW-UHFFFAOYSA-N 0 0 206.230 1.128 10 30 BDEERN Cc1nccc(CNCc2ccccc2C#N)n1 ZINC000038038026 188116972 /nfs/dbraw/zinc/11/69/72/188116972.db2.gz WBQIDJHKJUGKSC-UHFFFAOYSA-N 0 0 238.294 1.947 10 30 BDEERN N#CCCN(c1ncccc1C(N)=O)C1CC1 ZINC000042549601 188121157 /nfs/dbraw/zinc/12/11/57/188121157.db2.gz BZYLUBPXUKBEFX-UHFFFAOYSA-N 0 0 230.271 1.063 10 30 BDEERN Cc1cc(N)ccc1C(=O)N(C)CCC#N ZINC000044748237 188123968 /nfs/dbraw/zinc/12/39/68/188123968.db2.gz WEDZYAXBEZOCKK-UHFFFAOYSA-N 0 0 217.272 1.563 10 30 BDEERN Cc1ccc(C#N)c(=O)n1C[C@H]1CCCO1 ZINC000049816629 188125298 /nfs/dbraw/zinc/12/52/98/188125298.db2.gz KQEZCPGFGIRIOX-LLVKDONJSA-N 0 0 218.256 1.207 10 30 BDEERN Cc1ccc(CC(=O)NCCC/C(N)=N/O)cc1 ZINC000054135711 188126970 /nfs/dbraw/zinc/12/69/70/188126970.db2.gz BREJXBDZQMSEJP-UHFFFAOYSA-N 0 0 249.314 1.180 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C=O ZINC000075824227 188132948 /nfs/dbraw/zinc/13/29/48/188132948.db2.gz PABLOPMZCFQFHB-YUMQZZPRSA-N 0 0 217.240 1.533 10 30 BDEERN Cc1nn(C)c(-n2cnc3ccccc32)c1C#N ZINC000104309601 188151268 /nfs/dbraw/zinc/15/12/68/188151268.db2.gz KEPNDJQMFZSWLD-UHFFFAOYSA-N 0 0 237.266 1.939 10 30 BDEERN CCCCCCC[N@H+](CCOC)CC(=O)[O-] ZINC000109140282 188161906 /nfs/dbraw/zinc/16/19/06/188161906.db2.gz KCNRGNKMLHHGDL-UHFFFAOYSA-N 0 0 231.336 1.990 10 30 BDEERN C=CCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000053278247 188162274 /nfs/dbraw/zinc/16/22/74/188162274.db2.gz HMAGPTQAIIITGI-UHFFFAOYSA-N 0 0 219.240 1.988 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@@H]1CSCN1 ZINC000019519130 188173242 /nfs/dbraw/zinc/17/32/42/188173242.db2.gz BTASPCHSLSKRGE-VIFPVBQESA-N 0 0 214.334 1.074 10 30 BDEERN CC(=O)c1cc(C#N)cc(Br)n1 ZINC000095766192 188146198 /nfs/dbraw/zinc/14/61/98/188146198.db2.gz JTCQADKRJGVFLY-UHFFFAOYSA-N 0 0 225.045 1.918 10 30 BDEERN CN(C)c1ncc(C#N)cc1OC1CC1 ZINC000095734820 188146654 /nfs/dbraw/zinc/14/66/54/188146654.db2.gz UGVDPENTGKGFQM-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN C=CCC(=O)N[C@@](C)(CCC)C(=O)OC ZINC000054401154 188176807 /nfs/dbraw/zinc/17/68/07/188176807.db2.gz FNQAHDHHNKADMK-NSHDSACASA-N 0 0 213.277 1.411 10 30 BDEERN C=CC(=C)[C@@]1(O)c2ccccc2N(C)C1=O ZINC000021991510 188178953 /nfs/dbraw/zinc/17/89/53/188178953.db2.gz MZGSDYZJFFSEEK-CYBMUJFWSA-N 0 0 215.252 1.593 10 30 BDEERN C=CC(=C)[C@]1(O)c2ccccc2N(C)C1=O ZINC000021991512 188179277 /nfs/dbraw/zinc/17/92/77/188179277.db2.gz MZGSDYZJFFSEEK-ZDUSSCGKSA-N 0 0 215.252 1.593 10 30 BDEERN C=CC[C@@]1(O)c2ccccc2N(C)C1=O ZINC000021991481 188179483 /nfs/dbraw/zinc/17/94/83/188179483.db2.gz BVQCZLMALIBRMG-GFCCVEGCSA-N 0 0 203.241 1.427 10 30 BDEERN CC(C)=CC(=O)c1ccc(O)c(O)c1O ZINC000034244834 188182760 /nfs/dbraw/zinc/18/27/60/188182760.db2.gz GTTGSKWBPWEVQF-UHFFFAOYSA-N 0 0 208.213 1.952 10 30 BDEERN C#CCS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000034240022 188183175 /nfs/dbraw/zinc/18/31/75/188183175.db2.gz RGMZIDBAPCYJNI-UHFFFAOYSA-N 0 0 225.225 1.002 10 30 BDEERN N#C[C@]1(NCCO)CCCc2sccc21 ZINC000061329969 188184377 /nfs/dbraw/zinc/18/43/77/188184377.db2.gz NLIAYMINKZOROG-LLVKDONJSA-N 0 0 222.313 1.385 10 30 BDEERN C#CCOc1ccc2nc(N)sc2c1 ZINC000045237666 188216730 /nfs/dbraw/zinc/21/67/30/188216730.db2.gz XEVUJAWNFKJQEG-UHFFFAOYSA-N 0 0 204.254 1.891 10 30 BDEERN CC(C)[C@H](C)NC(=O)c1cncc(C#CC[NH3+])c1 ZINC000049629474 188218414 /nfs/dbraw/zinc/21/84/14/188218414.db2.gz KNBPQMJBUVWLSC-NSHDSACASA-N 0 0 245.326 1.166 10 30 BDEERN C#CCS(=O)(=O)c1cc(C)cc(C)c1 ZINC000075491998 188221077 /nfs/dbraw/zinc/22/10/77/188221077.db2.gz WKUISEGOIPVHRY-UHFFFAOYSA-N 0 0 208.282 1.710 10 30 BDEERN C#CCS(=O)(=O)c1cccc(OC)c1 ZINC000075491904 188221376 /nfs/dbraw/zinc/22/13/76/188221376.db2.gz FJMIDJJMMHEBMN-UHFFFAOYSA-N 0 0 210.254 1.102 10 30 BDEERN C#CCn1cc(Br)ccc1=O ZINC000071515052 353269194 /nfs/dbraw/zinc/26/91/94/353269194.db2.gz JRLWJZSUPFZTBX-UHFFFAOYSA-N 0 0 212.046 1.244 10 30 BDEERN C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000095616693 188223583 /nfs/dbraw/zinc/22/35/83/188223583.db2.gz XWAFVZGCUNQYNV-ZJUUUORDSA-N 0 0 227.304 1.790 10 30 BDEERN C#CCOC[C@H]1CO[C@@H](c2ccccc2)O1 ZINC000002144174 188226469 /nfs/dbraw/zinc/22/64/69/188226469.db2.gz YHOZGENVBRZLQX-QWHCGFSZSA-N 0 0 218.252 1.750 10 30 BDEERN N#Cc1cnc(CN2C[C@H]3CCC[C@@H]3C2)nc1 ZINC000333610224 188226833 /nfs/dbraw/zinc/22/68/33/188226833.db2.gz XXAIGJONRZALCH-VXGBXAGGSA-N 0 0 228.299 1.580 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CCOC[C@H]1C ZINC000232780058 353393394 /nfs/dbraw/zinc/39/33/94/353393394.db2.gz RGPRUEWISMDHNS-BDAKNGLRSA-N 0 0 217.334 1.188 10 30 BDEERN N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000061889027 353543593 /nfs/dbraw/zinc/54/35/93/353543593.db2.gz JOMXMEZLANKYLY-CHWSQXEVSA-N 0 0 239.278 1.980 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000232744124 353757338 /nfs/dbraw/zinc/75/73/38/353757338.db2.gz JJVIUQSHQAWMNT-HLTSFMKQSA-N 0 0 217.334 1.234 10 30 BDEERN CC1(C)CCSC[C@]1(C#N)OCCO ZINC000232767102 353761014 /nfs/dbraw/zinc/76/10/14/353761014.db2.gz TZDBJBSUMUPUCL-JTQLQIEISA-N 0 0 215.318 1.421 10 30 BDEERN CC(=NNC(N)=S)c1csc(Cl)c1 ZINC000308100243 353824291 /nfs/dbraw/zinc/82/42/91/353824291.db2.gz CJOHEHPNJRMTKK-UHFFFAOYSA-N 0 0 233.749 1.959 10 30 BDEERN C#C[C@H](C)NC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000186082559 353871218 /nfs/dbraw/zinc/87/12/18/353871218.db2.gz MPEZZVPTXHCUEZ-CMPLNLGQSA-N 0 0 246.314 1.288 10 30 BDEERN N#CC(=NNc1ccc(Cl)cc1)C(N)=O ZINC000101637545 181025043 /nfs/dbraw/zinc/02/50/43/181025043.db2.gz WYWQKJMVDSLNCU-ZSOIEALJSA-N 0 0 222.635 1.117 10 30 BDEERN N#CCCn1[nH]c(=O)c2c1C1CCN2CC1 ZINC000100904629 181039908 /nfs/dbraw/zinc/03/99/08/181039908.db2.gz KTQBXEMVOZJVBY-UHFFFAOYSA-N 0 0 218.260 1.200 10 30 BDEERN N#C[C@@H](NC[C@H]1CCCO1)C1CCOCC1 ZINC000052178784 181057230 /nfs/dbraw/zinc/05/72/30/181057230.db2.gz HTRGQYDYYUVVFW-VXGBXAGGSA-N 0 0 224.304 1.074 10 30 BDEERN N#C[C@@H](C(=O)NCC(F)(F)F)c1ccccc1 ZINC000061614232 181054788 /nfs/dbraw/zinc/05/47/88/181054788.db2.gz DRPNNHHOMCRPTD-SECBINFHSA-N 0 0 242.200 1.972 10 30 BDEERN N#C[C@@H](N)CCSc1nc2ccccc2[nH]1 ZINC000062453949 181055131 /nfs/dbraw/zinc/05/51/31/181055131.db2.gz LDBXLKBAIMGIEA-QMMMGPOBSA-N 0 0 232.312 1.896 10 30 BDEERN N#C[C@@H](N)CCOc1ccc(F)c(F)c1 ZINC000019666785 181055938 /nfs/dbraw/zinc/05/59/38/181055938.db2.gz NOMNIOYIRVCTLG-ZETCQYMHSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@@H]([C@H]1CCOC1)N1CCCCCC1 ZINC000038086153 181057057 /nfs/dbraw/zinc/05/70/57/181057057.db2.gz QBYZYGOQKYVJQJ-RYUDHWBXSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccc(O)c1 ZINC000061889210 181060127 /nfs/dbraw/zinc/06/01/27/181060127.db2.gz GYDJNNXXTFWECD-JQWIXIFHSA-N 0 0 230.267 1.814 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cccnc1 ZINC000054824551 181060817 /nfs/dbraw/zinc/06/08/17/181060817.db2.gz VRRDQXPKCUNWCM-NWDGAFQWSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1ccncn1 ZINC000061892596 181061018 /nfs/dbraw/zinc/06/10/18/181061018.db2.gz PAERYZNKDADVTQ-GXSJLCMTSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 ZINC000082158923 181061133 /nfs/dbraw/zinc/06/11/33/181061133.db2.gz QPSJIQOAWUFZJA-GFCCVEGCSA-N 0 0 246.266 1.548 10 30 BDEERN N#C[C@H](C(=O)NC1CCC1)c1ccccc1 ZINC000061615533 181062803 /nfs/dbraw/zinc/06/28/03/181062803.db2.gz VMJXCTBQOWMATK-LBPRGKRZSA-N 0 0 214.268 1.962 10 30 BDEERN N#C[C@H](C1CCCCC1)N1C(=O)CCC1=O ZINC000040222302 181063030 /nfs/dbraw/zinc/06/30/30/181063030.db2.gz WCFHZJOKQLGGLZ-SNVBAGLBSA-N 0 0 220.272 1.608 10 30 BDEERN N#C[C@](N)(Cn1ccnc1)c1ccccc1 ZINC000045183615 181070962 /nfs/dbraw/zinc/07/09/62/181070962.db2.gz WMZBFYVJKUWWNF-LBPRGKRZSA-N 0 0 212.256 1.261 10 30 BDEERN N#C[C@H]1CCC(=O)N1Cc1ccccc1 ZINC000011727420 181068288 /nfs/dbraw/zinc/06/82/88/181068288.db2.gz UDEPIEGMVJXPFD-LLVKDONJSA-N 0 0 200.241 1.701 10 30 BDEERN N#C[C@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000057527127 181068658 /nfs/dbraw/zinc/06/86/58/181068658.db2.gz LXUFOUJSJZEXPC-SNVBAGLBSA-N 0 0 236.296 1.363 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1csnn1 ZINC000061892047 181069207 /nfs/dbraw/zinc/06/92/07/181069207.db2.gz NTXHSCJNEUAJHT-APPZFPTMSA-N 0 0 208.290 1.320 10 30 BDEERN CC(C)(C)C=Nn1c(=S)[nH][nH]c1=S ZINC000308134414 354200428 /nfs/dbraw/zinc/20/04/28/354200428.db2.gz DGPVODAHGSQBGF-UHFFFAOYSA-N 0 0 216.335 1.736 10 30 BDEERN N#Cc1cc(N)ccc1NCCn1cccn1 ZINC000042539432 181088958 /nfs/dbraw/zinc/08/89/58/181088958.db2.gz HCRRLRKCNYBWBG-UHFFFAOYSA-N 0 0 227.271 1.449 10 30 BDEERN N#Cc1cc(N)cnc1NCCc1nccs1 ZINC000063133145 181089099 /nfs/dbraw/zinc/08/90/99/181089099.db2.gz HOOPPRSIFLFLCE-UHFFFAOYSA-N 0 0 245.311 1.647 10 30 BDEERN N#Cc1cc(N)cnc1NCc1ccccn1 ZINC000037758907 181089167 /nfs/dbraw/zinc/08/91/67/181089167.db2.gz ZIUSJOXSULZVPP-UHFFFAOYSA-N 0 0 225.255 1.543 10 30 BDEERN N#Cc1cc(N)ccc1N1CCC[C@H]1CO ZINC000042433981 181089364 /nfs/dbraw/zinc/08/93/64/181089364.db2.gz DKTHEWJUVXSJBQ-NSHDSACASA-N 0 0 217.272 1.102 10 30 BDEERN N#Cc1cc(N)cnc1NCCc1ccncc1 ZINC000037759206 181089645 /nfs/dbraw/zinc/08/96/45/181089645.db2.gz NYDWOTBZDZNQCV-UHFFFAOYSA-N 0 0 239.282 1.585 10 30 BDEERN N#Cc1cc(N)cnc1OC1CCOCC1 ZINC000040887197 181090063 /nfs/dbraw/zinc/09/00/63/181090063.db2.gz VEJPTTGEJPENPN-UHFFFAOYSA-N 0 0 219.244 1.093 10 30 BDEERN N#Cc1cc(N2C(=O)CCC2=O)ccc1F ZINC000051637949 181090240 /nfs/dbraw/zinc/09/02/40/181090240.db2.gz ABFZLUDKVOCLID-UHFFFAOYSA-N 0 0 218.187 1.351 10 30 BDEERN N#Cc1ccc(N2C[C@@H]3CC=CC[C@H]3C2)nn1 ZINC000302009130 181116444 /nfs/dbraw/zinc/11/64/44/181116444.db2.gz VLXUOQSAMBOQQD-QWRGUYRKSA-N 0 0 226.283 1.751 10 30 BDEERN N#Cc1ccc(NC(=O)c2ccc(N)nn2)cc1 ZINC000050699417 181119148 /nfs/dbraw/zinc/11/91/48/181119148.db2.gz AYCHXKBXQCGNQX-UHFFFAOYSA-N 0 0 239.238 1.183 10 30 BDEERN N#Cc1ccc(NCc2cncnc2)cc1C#N ZINC000083362085 181124432 /nfs/dbraw/zinc/12/44/32/181124432.db2.gz AAPDKJBJYXSPBC-UHFFFAOYSA-N 0 0 235.250 1.832 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H]2O)nc1 ZINC000265583111 181124443 /nfs/dbraw/zinc/12/44/43/181124443.db2.gz NPQBCUGIBHTCID-ZJUUUORDSA-N 0 0 203.245 1.279 10 30 BDEERN N#Cc1ccc(OC[C@H]2CCOC2)c(N)c1 ZINC000042410831 181128734 /nfs/dbraw/zinc/12/87/34/181128734.db2.gz YXAVIWLVAKZZQU-JTQLQIEISA-N 0 0 218.256 1.556 10 30 BDEERN N#Cc1ccc(Sc2nncs2)nc1 ZINC000019846640 181129810 /nfs/dbraw/zinc/12/98/10/181129810.db2.gz ZNJIMONKTIJXOB-UHFFFAOYSA-N 0 0 220.282 1.956 10 30 BDEERN N#Cc1cccc(N2CCCS2(=O)=O)c1 ZINC000019427548 181138791 /nfs/dbraw/zinc/13/87/91/181138791.db2.gz NOTZRUNIXRRNQW-UHFFFAOYSA-N 0 0 222.269 1.098 10 30 BDEERN N#Cc1cccc(C(N)=O)c1OC1CC1 ZINC000095736182 181136493 /nfs/dbraw/zinc/13/64/93/181136493.db2.gz MNLIQRVEBGZKJD-UHFFFAOYSA-N 0 0 202.213 1.198 10 30 BDEERN N#Cc1ccccc1NC(=O)c1cccnc1N ZINC000050698825 181147807 /nfs/dbraw/zinc/14/78/07/181147807.db2.gz WDOJXKZOKZKEAK-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1ccccc1NC(=O)N1CCOCC1 ZINC000059931414 181147881 /nfs/dbraw/zinc/14/78/81/181147881.db2.gz KWDBPBMSDFIUQY-UHFFFAOYSA-N 0 0 231.255 1.422 10 30 BDEERN N#Cc1ccccc1NC1CCS(=O)CC1 ZINC000042335686 181148478 /nfs/dbraw/zinc/14/84/78/181148478.db2.gz LNQIWRNNKUXZRF-UHFFFAOYSA-N 0 0 234.324 1.881 10 30 BDEERN N#Cc1ccccc1N[C@@H]1CCCNC1=O ZINC000050212948 181148917 /nfs/dbraw/zinc/14/89/17/181148917.db2.gz UUITXVFVZDTUAM-LLVKDONJSA-N 0 0 215.256 1.249 10 30 BDEERN N#Cc1ccccc1O[C@H]1CCCCNC1=O ZINC000019814493 181150093 /nfs/dbraw/zinc/15/00/93/181150093.db2.gz MKZZVORWACZONM-LBPRGKRZSA-N 0 0 230.267 1.606 10 30 BDEERN C=C[C@@H](N[C@H](C)c1ccc(C)o1)C(=O)OC ZINC000301048637 363380819 /nfs/dbraw/zinc/38/08/19/363380819.db2.gz QRBPOMRXWVJKGG-NXEZZACHSA-N 0 0 223.272 1.966 10 30 BDEERN N#Cc1ccnc(N2CCCSCC2)n1 ZINC000231897845 181154971 /nfs/dbraw/zinc/15/49/71/181154971.db2.gz JSINDLPTKUNKKO-UHFFFAOYSA-N 0 0 220.301 1.292 10 30 BDEERN N#Cc1cnc(N2C[C@H]3CCC[C@@H]3C2)cn1 ZINC000123698749 181162476 /nfs/dbraw/zinc/16/24/76/181162476.db2.gz HPTCMHWZARMIDL-NXEZZACHSA-N 0 0 214.272 1.585 10 30 BDEERN N#Cc1nc2n(c1C#N)Cc1ccccc1-2 ZINC000075612596 181169504 /nfs/dbraw/zinc/16/95/04/181169504.db2.gz MTABJYMROBIQFL-UHFFFAOYSA-N 0 0 206.208 1.655 10 30 BDEERN N#Cc1ncccc1CO[C@H]1CCOC1 ZINC000104148692 181170475 /nfs/dbraw/zinc/17/04/75/181170475.db2.gz YWQCVXOSFAKZOT-JTQLQIEISA-N 0 0 204.229 1.259 10 30 BDEERN N/C(=N\O)c1ccnc(N2CCCCCC2)c1 ZINC000019441848 181180981 /nfs/dbraw/zinc/18/09/81/181180981.db2.gz CXDUETQGMALGAA-UHFFFAOYSA-N 0 0 234.303 1.557 10 30 BDEERN N/C(=N/O)c1cccnc1Sc1ncccn1 ZINC000019870264 181179050 /nfs/dbraw/zinc/17/90/50/181179050.db2.gz BLXWQXFCOVDDAI-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN NN=C(N)c1cc(Br)ccc1F ZINC000042038437 181184002 /nfs/dbraw/zinc/18/40/02/181184002.db2.gz VJBWFEFMFNZZLX-UHFFFAOYSA-N 0 0 232.056 1.167 10 30 BDEERN N/C(C[C@@H](c1ccccc1)n1cncn1)=N\O ZINC000055021772 181184627 /nfs/dbraw/zinc/18/46/27/181184627.db2.gz JFZOQDODKJBSHH-JTQLQIEISA-N 0 0 231.259 1.004 10 30 BDEERN N/C(=N\O)c1ccccc1OC[C@@H]1CCCO1 ZINC000019507412 181181706 /nfs/dbraw/zinc/18/17/06/181181706.db2.gz CLYFYWPZQXPWJL-VIFPVBQESA-N 0 0 236.271 1.339 10 30 BDEERN N/C(=N\O)c1ccc(Oc2cccnc2)cc1 ZINC000036904256 181181738 /nfs/dbraw/zinc/18/17/38/181181738.db2.gz PYGXPVYTHRAXPI-UHFFFAOYSA-N 0 0 229.239 1.968 10 30 BDEERN N/C(CC[N@H+](Cc1ccncc1)C1CC1)=N/O ZINC000042531473 181182955 /nfs/dbraw/zinc/18/29/55/181182955.db2.gz AKUBUNSXSALFHB-UHFFFAOYSA-N 0 0 234.303 1.183 10 30 BDEERN C#CCCn1cnc(Cl)c(Cl)c1=O ZINC000166289568 355354891 /nfs/dbraw/zinc/35/48/91/355354891.db2.gz ITSYKCJZEAGHBZ-UHFFFAOYSA-N 0 0 217.055 1.573 10 30 BDEERN C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O ZINC000005193059 355355831 /nfs/dbraw/zinc/35/58/31/355355831.db2.gz CXYVVCRMMGRHDX-UHFFFAOYSA-N 0 0 236.271 1.105 10 30 BDEERN COc1cc(CN[C@H]2CCC[C@@H]2C#N)sn1 ZINC000399136608 355760648 /nfs/dbraw/zinc/76/06/48/355760648.db2.gz XCGRFFNETOJABF-SCZZXKLOSA-N 0 0 237.328 1.934 10 30 BDEERN NC(=O)C(F)(F)C(F)(F)OC(F)(F)F ZINC000005287062 181212743 /nfs/dbraw/zinc/21/27/43/181212743.db2.gz XTGYVLSEZLBQQE-UHFFFAOYSA-N 0 0 229.051 1.236 10 30 BDEERN Cc1cc(N2CC(C)(O)C2)c(C#N)c(C)n1 ZINC000087975576 356385401 /nfs/dbraw/zinc/38/54/01/356385401.db2.gz ANTCTWKTRWXPIA-UHFFFAOYSA-N 0 0 217.272 1.141 10 30 BDEERN C[C@@H]1CC[C@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000336267546 134141533 /nfs/dbraw/zinc/14/15/33/134141533.db2.gz WNDIEKGRMQAQDK-ZJUUUORDSA-N 0 0 230.333 1.350 10 30 BDEERN N#C[C@H]1Cc2cccc(Cl)c2C(=O)O1 ZINC000125269480 538468241 /nfs/dbraw/zinc/46/82/41/538468241.db2.gz IPJVZEZJZZRQKR-SSDOTTSWSA-N 0 0 207.616 1.945 10 30 BDEERN N#C[C@@H]1CCN(c2ccccc2C=O)C1 ZINC000675064930 538491970 /nfs/dbraw/zinc/49/19/70/538491970.db2.gz XDZBOCDTCCEDJD-JTQLQIEISA-N 0 0 200.241 1.849 10 30 BDEERN Cc1ccc(-c2c(N)cnn2C)cc1C#N ZINC000675070261 538500289 /nfs/dbraw/zinc/50/02/89/538500289.db2.gz NJZJFDRNDZYDQM-UHFFFAOYSA-N 0 0 212.256 1.849 10 30 BDEERN C#CCC1(C(=O)[O-])CC[NH+](C2CC2)CC1 ZINC000675073751 538506332 /nfs/dbraw/zinc/50/63/32/538506332.db2.gz MZOWDLDWMLZOOT-UHFFFAOYSA-N 0 0 207.273 1.339 10 30 BDEERN N#CC1(C(=O)N2C[C@H]3CCC[C@H]32)CCOCC1 ZINC000609995393 356679082 /nfs/dbraw/zinc/67/90/82/356679082.db2.gz DZQVAVNAFRNMFP-GHMZBOCLSA-N 0 0 234.299 1.318 10 30 BDEERN N#Cc1nccnc1N1C[C@@H]2CCC[C@@H]21 ZINC000609964209 356667904 /nfs/dbraw/zinc/66/79/04/356667904.db2.gz MLYPELPOGITWJS-WPRPVWTQSA-N 0 0 200.245 1.337 10 30 BDEERN C=C=CC(=O)Nc1cc(C)ncc1OC1CC1 ZINC000675080883 538520436 /nfs/dbraw/zinc/52/04/36/538520436.db2.gz XCXOHNGPFHIACR-UHFFFAOYSA-N 0 0 230.267 1.315 10 30 BDEERN C#CCNC(=O)CNc1nccc2oc(C)cc21 ZINC000302755588 134158239 /nfs/dbraw/zinc/15/82/39/134158239.db2.gz VUPXFBNOPUTPEN-UHFFFAOYSA-N 0 0 243.266 1.298 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)CC(C)(C)OC ZINC000084324177 538530544 /nfs/dbraw/zinc/53/05/44/538530544.db2.gz SNJDGTBZICBFDD-XVKPBYJWSA-N 0 0 202.250 1.132 10 30 BDEERN C=CCNC(=O)[C@H](C)N[C@H](C)c1ncc(C)o1 ZINC000230641682 357543245 /nfs/dbraw/zinc/54/32/45/357543245.db2.gz YJRXDZIXERMDGH-VHSXEESVSA-N 0 0 237.303 1.324 10 30 BDEERN C=C(C)COCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000189438622 357642544 /nfs/dbraw/zinc/64/25/44/357642544.db2.gz WEWQNHGFLHALIO-NWDGAFQWSA-N 0 0 241.331 1.510 10 30 BDEERN Cn1ncc(N)c1-c1ccc(C#N)c(F)n1 ZINC000685948195 538890099 /nfs/dbraw/zinc/89/00/99/538890099.db2.gz AEGINCLEYMPCFA-UHFFFAOYSA-N 0 0 217.207 1.075 10 30 BDEERN C=CCCOCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000189784548 357662413 /nfs/dbraw/zinc/66/24/13/357662413.db2.gz RMQFLBURWZVETF-RYUDHWBXSA-N 0 0 241.331 1.510 10 30 BDEERN C[C@H]1CCCC[N@@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000685950561 538893812 /nfs/dbraw/zinc/89/38/12/538893812.db2.gz TYKKMOVAZOMOPY-UNXYVOJBSA-N 0 0 221.300 1.727 10 30 BDEERN C=CCN(CCOC)C(=O)[C@H]1CCCO[C@@H]1C ZINC000191963532 357807323 /nfs/dbraw/zinc/80/73/23/357807323.db2.gz STVNFXVRDHYNPM-NEPJUHHUSA-N 0 0 241.331 1.463 10 30 BDEERN C#CCCCC(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000192236764 357834255 /nfs/dbraw/zinc/83/42/55/357834255.db2.gz UDHXHTOWAYCLFX-ZDUSSCGKSA-N 0 0 234.343 1.487 10 30 BDEERN CC1CC(C(=O)N[C@@H]2CCC[C@@H]2C#N)C1 ZINC000610653556 358043943 /nfs/dbraw/zinc/04/39/43/358043943.db2.gz LNGAVSPSTOJHIJ-VGRIYTJTSA-N 0 0 206.289 1.841 10 30 BDEERN COc1cc(Br)ccc1C(N)=NN ZINC000169058050 358098817 /nfs/dbraw/zinc/09/88/17/358098817.db2.gz RPTXZPNXOTZQKW-UHFFFAOYSA-N 0 0 244.092 1.037 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@H]2CCC[C@H](O)C2)C1 ZINC000610712386 358099857 /nfs/dbraw/zinc/09/98/57/358099857.db2.gz MAAMGMKDRMBBOT-ZRZGDYATSA-N 0 0 236.315 1.346 10 30 BDEERN C=CC[N@@H+](C)[C@@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000584595285 358252502 /nfs/dbraw/zinc/25/25/02/358252502.db2.gz IWIDXWDWRWWWAD-GFCCVEGCSA-N 0 0 235.283 1.939 10 30 BDEERN C=CC[C@H](C)[C@@H](C1CCC1)S(N)(=O)=O ZINC000584600627 358257094 /nfs/dbraw/zinc/25/70/94/358257094.db2.gz UDYWEMDXYMAQED-WPRPVWTQSA-N 0 0 217.334 1.656 10 30 BDEERN C#C[C@](O)(c1ccc(F)cc1)C1(C#N)CC1 ZINC000584602808 358260454 /nfs/dbraw/zinc/26/04/54/358260454.db2.gz BBAWLLSLKPEJBV-ZDUSSCGKSA-N 0 0 215.227 1.950 10 30 BDEERN N#CC[C@@H]1c2ccccc2[C@H](O)[C@H]1[N+](=O)[O-] ZINC000584607305 358267809 /nfs/dbraw/zinc/26/78/09/358267809.db2.gz RXWSYSRDOAXOFV-MIMYLULJSA-N 0 0 218.212 1.376 10 30 BDEERN O=C1C=CO[C@@H](/C=C\c2ccccn2)C1 ZINC000584611201 358274918 /nfs/dbraw/zinc/27/49/18/358274918.db2.gz XLDBBAPBDJVOTG-RXNFCKPNSA-N 0 0 201.225 1.967 10 30 BDEERN CCOC(C#Cc1cnccn1)OCC ZINC000584621427 358288772 /nfs/dbraw/zinc/28/87/72/358288772.db2.gz GOJWBLQJUMOUNE-UHFFFAOYSA-N 0 0 206.245 1.227 10 30 BDEERN CC(C)CC#CCS(=O)(=O)c1ccccn1 ZINC000584621902 358290213 /nfs/dbraw/zinc/29/02/13/358290213.db2.gz VFJPGCNVEOQDPT-UHFFFAOYSA-N 0 0 237.324 1.905 10 30 BDEERN CC[C@@]1(O)C=CC(=O)C(Br)=C1 ZINC000584624361 358292311 /nfs/dbraw/zinc/29/23/11/358292311.db2.gz ANJIBWPKJINARH-MRVPVSSYSA-N 0 0 217.062 1.545 10 30 BDEERN C=C[C@@H](O)[C@H](C)[C@@H]1O[C@H](OC)C[C@H]1C ZINC000584625663 358294940 /nfs/dbraw/zinc/29/49/40/358294940.db2.gz XQPZCQBKHJPZMD-NZHYYXIDSA-N 0 0 200.278 1.567 10 30 BDEERN CCOC(=O)C(C=O)Oc1ccc(C#N)cc1 ZINC000584627536 358297505 /nfs/dbraw/zinc/29/75/05/358297505.db2.gz IWKTVYHNEJUQDA-DHZHZOJOSA-N 0 0 233.223 1.900 10 30 BDEERN C=C(OC(C)=O)C(=O)c1ccc(OC)cc1 ZINC000584629776 358299006 /nfs/dbraw/zinc/29/90/06/358299006.db2.gz SARRCGLOAMINKX-UHFFFAOYSA-N 0 0 220.224 1.955 10 30 BDEERN COC1(OC)C(Cl)=CC(=O)C=C1Cl ZINC000584630600 358300411 /nfs/dbraw/zinc/30/04/11/358300411.db2.gz JKQHUDZLOXWKAU-UHFFFAOYSA-N 0 0 223.055 1.804 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccc(C=O)cc1 ZINC000584652794 358307701 /nfs/dbraw/zinc/30/77/01/358307701.db2.gz YZRIHSLIRDYGQV-LLVKDONJSA-N 0 0 220.224 1.262 10 30 BDEERN O=C1C=C(C2C(=O)CCCC2=O)CCC1 ZINC000584657059 358308721 /nfs/dbraw/zinc/30/87/21/358308721.db2.gz YWAABRSISXDLBD-UHFFFAOYSA-N 0 0 206.241 1.604 10 30 BDEERN C[C@@H]1N=C(c2ccc(C#N)cc2)OC1=O ZINC000584660736 358311997 /nfs/dbraw/zinc/31/19/97/358311997.db2.gz KTLGYCDLTNOHIZ-ZETCQYMHSA-N 0 0 200.197 1.250 10 30 BDEERN COC(=O)c1c(C)ncc2c1C(=O)C=CC2=O ZINC000584636206 358320670 /nfs/dbraw/zinc/32/06/70/358320670.db2.gz VVQSGZAVZAHUBP-UHFFFAOYSA-N 0 0 231.207 1.112 10 30 BDEERN C=C(C)CN(C)S(=O)(=O)c1ccc(O)cc1 ZINC000219327428 134281291 /nfs/dbraw/zinc/28/12/91/134281291.db2.gz DBLWEMBRFPYDIG-UHFFFAOYSA-N 0 0 241.312 1.589 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@H](C)CC[C@H]1C ZINC000300225356 358569630 /nfs/dbraw/zinc/56/96/30/358569630.db2.gz IZYQYVJUGNBHOA-IWSPIJDZSA-N 0 0 201.335 1.952 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@@H]1Cc2ccccc2O1 ZINC000135327552 358831984 /nfs/dbraw/zinc/83/19/84/358831984.db2.gz TYILDLGQMRXBRB-GWCFXTLKSA-N 0 0 229.279 1.518 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@H]1COc2ccccc2C1 ZINC000135325760 358832789 /nfs/dbraw/zinc/83/27/89/358832789.db2.gz BTGDCPAOJJBVFN-WCQYABFASA-N 0 0 243.306 1.766 10 30 BDEERN C=CCCC(=O)N[C@H](C)c1nnc2n1CCCC2 ZINC000135369064 358834231 /nfs/dbraw/zinc/83/42/31/358834231.db2.gz JFWUSXZTDDRXNO-SNVBAGLBSA-N 0 0 248.330 1.758 10 30 BDEERN C[C@@H](NC(=O)C#CBr)[C@H]1CCCO1 ZINC000306166078 358975061 /nfs/dbraw/zinc/97/50/61/358975061.db2.gz LUVMVVZGBDCNDQ-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN FC1(F)CN(CCS)CC1(F)F ZINC000306177477 358987085 /nfs/dbraw/zinc/98/70/85/358987085.db2.gz ZZRVHDRRHQAZQI-UHFFFAOYSA-N 0 0 203.204 1.502 10 30 BDEERN C[C@H]1CC[C@H](CNC(=O)C#CBr)C1 ZINC000306187098 359002557 /nfs/dbraw/zinc/00/25/57/359002557.db2.gz ADJWKOHUUUJDSW-IUCAKERBSA-N 0 0 244.132 1.895 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000611227260 359142011 /nfs/dbraw/zinc/14/20/11/359142011.db2.gz YYBBRTJMDACIMQ-VXGBXAGGSA-N 0 0 231.299 1.977 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000246653135 359154597 /nfs/dbraw/zinc/15/45/97/359154597.db2.gz FVDDZFHWRHGPTI-VDDIYKPWSA-N 0 0 230.267 1.579 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1Oc2ccccc2[C@H]1C ZINC000246659855 359154620 /nfs/dbraw/zinc/15/46/20/359154620.db2.gz GPDGESQDQSESSB-GIPNMCIBSA-N 0 0 244.294 1.969 10 30 BDEERN CC(C)=CCNC(=O)C#CBr ZINC000306212998 359308291 /nfs/dbraw/zinc/30/82/91/359308291.db2.gz YHEJTKADCQXKHX-UHFFFAOYSA-N 0 0 216.078 1.425 10 30 BDEERN CN[C@@]1(C#N)CCO[C@H](C(F)(F)F)C1 ZINC000306239255 359396600 /nfs/dbraw/zinc/39/66/00/359396600.db2.gz QDOUYMCYCOWTGC-BQBZGAKWSA-N 0 0 208.183 1.209 10 30 BDEERN C[C@@H]1Cc2ncn(C[C@@H]3CO3)c2C[C@@H]1C ZINC000306264634 359485551 /nfs/dbraw/zinc/48/55/51/359485551.db2.gz ARJTVJQZSSLGIR-KXUCPTDWSA-N 0 0 206.289 1.653 10 30 BDEERN CN(C(=O)C#CBr)c1cccnc1 ZINC000306309234 359591003 /nfs/dbraw/zinc/59/10/03/359591003.db2.gz IDXMSOOACHHPNO-UHFFFAOYSA-N 0 0 239.072 1.400 10 30 BDEERN COc1cc(/C=N/N)c(Br)cc1O ZINC000306345076 359666230 /nfs/dbraw/zinc/66/62/30/359666230.db2.gz OXJZGQNDKZJHFO-NYYWCZLTSA-N 0 0 245.076 1.456 10 30 BDEERN CC[C@H](S)C(=O)NN1CCCCC1 ZINC000306433287 359940344 /nfs/dbraw/zinc/94/03/44/359940344.db2.gz WLLFGTBFQXVPEO-QMMMGPOBSA-N 0 0 202.323 1.212 10 30 BDEERN C[C@H](C#N)NC(=O)c1c[nH]c(Br)c1 ZINC000306456891 360047655 /nfs/dbraw/zinc/04/76/55/360047655.db2.gz UIORMMRRYWOXFN-RXMQYKEDSA-N 0 0 242.076 1.419 10 30 BDEERN CCO[C@@]1(C=O)COCc2ccccc21 ZINC000306472721 360100299 /nfs/dbraw/zinc/10/02/99/360100299.db2.gz TXWHVGSGIRSJGD-LBPRGKRZSA-N 0 0 206.241 1.648 10 30 BDEERN O=C(C#CBr)Nc1ccc(F)nc1 ZINC000306489482 360178950 /nfs/dbraw/zinc/17/89/50/360178950.db2.gz LQWMMYLWNZZYIO-UHFFFAOYSA-N 0 0 243.035 1.515 10 30 BDEERN C[C@H]1SCC[C@H]1NC(=O)C#CBr ZINC000306494939 360215107 /nfs/dbraw/zinc/21/51/07/360215107.db2.gz ZCUPFBNIFOWTSL-RNFRBKRXSA-N 0 0 248.145 1.352 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)NC1CCCC1 ZINC000094890691 360324992 /nfs/dbraw/zinc/32/49/92/360324992.db2.gz RQMBZNSHZGSDPO-MWLCHTKSSA-N 0 0 221.304 1.920 10 30 BDEERN N#Cc1snc(Cl)c1N[C@@H]1CCOC1 ZINC000306548804 360420190 /nfs/dbraw/zinc/42/01/90/360420190.db2.gz XUNGSDIXFFVDCF-RXMQYKEDSA-N 0 0 229.692 1.869 10 30 BDEERN CCN(C(=O)C#CBr)C(C)(C)C ZINC000306558172 360431778 /nfs/dbraw/zinc/43/17/78/360431778.db2.gz KCRKWEMLILNKRK-UHFFFAOYSA-N 0 0 232.121 1.989 10 30 BDEERN C#CCN(C)c1ncnc(Cl)c1C=O ZINC000130473693 360521805 /nfs/dbraw/zinc/52/18/05/360521805.db2.gz OVOHDBVJCFHGHM-UHFFFAOYSA-N 0 0 209.636 1.012 10 30 BDEERN CN(O)C(=O)c1ccnc(Br)c1 ZINC000306596061 360514770 /nfs/dbraw/zinc/51/47/70/360514770.db2.gz YKLOUOBBPAIKSI-UHFFFAOYSA-N 0 0 231.049 1.305 10 30 BDEERN C=C1CN(C(=O)OC(C)(C)C)CC[C@@H]1O ZINC000238112327 360573390 /nfs/dbraw/zinc/57/33/90/360573390.db2.gz OCLNDODUSKEADM-VIFPVBQESA-N 0 0 213.277 1.544 10 30 BDEERN COC(=O)c1cc(O)cc(C#N)c1Cl ZINC000306606843 360550371 /nfs/dbraw/zinc/55/03/71/360550371.db2.gz SKEKFWCZZQAPOP-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN CCOC(=O)Cc1cccc(O)c1C#N ZINC000238261027 360771575 /nfs/dbraw/zinc/77/15/75/360771575.db2.gz JIYNNXJWMIMRLJ-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN NC(=S)N/N=C1\CCCc2c(O)cccc21 ZINC000096908475 181317517 /nfs/dbraw/zinc/31/75/17/181317517.db2.gz UOPTWMZGUKRKMS-UKTHLTGXSA-N 0 0 235.312 1.266 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCCC2(CC2)CC1 ZINC000629378571 361027740 /nfs/dbraw/zinc/02/77/40/361027740.db2.gz SXAAVHCJBQAEJJ-SNVBAGLBSA-N 0 0 209.289 1.892 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)c(N)c1 ZINC000238611211 361166043 /nfs/dbraw/zinc/16/60/43/361166043.db2.gz WUOFLYSZIUPABW-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN C#CCN(CC#N)C(=O)[C@@H]1CCC[C@H]1C ZINC000379714126 361348791 /nfs/dbraw/zinc/34/87/91/361348791.db2.gz HRZIJDFJGRNBQW-GHMZBOCLSA-N 0 0 204.273 1.408 10 30 BDEERN N#Cc1nccc(OC(F)(F)F)c1O ZINC000238726397 361371838 /nfs/dbraw/zinc/37/18/38/361371838.db2.gz ORCDETGTHZZRPD-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN N#CCc1c[nH]c(=O)cc1OC(F)(F)F ZINC000238706962 361364201 /nfs/dbraw/zinc/36/42/01/361364201.db2.gz UULZBUQCRSKXPD-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cc(N)n1 ZINC000238704516 361364389 /nfs/dbraw/zinc/36/43/89/361364389.db2.gz VZMHKNICRUGKKV-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN C[C@H](C#N)NC(=O)c1ncc(Cl)s1 ZINC000306633146 361365031 /nfs/dbraw/zinc/36/50/31/361365031.db2.gz QIVBJCVLALMGGG-SCSAIBSYSA-N 0 0 215.665 1.438 10 30 BDEERN N=C1NC(=Nc2ccccn2)c2ccccc21 ZINC000039212857 181337621 /nfs/dbraw/zinc/33/76/21/181337621.db2.gz WZWHQZVTUJWVIK-UHFFFAOYSA-N 0 0 222.251 1.879 10 30 BDEERN C=CS(=O)(=O)c1ccc(C#N)cc1F ZINC000036886607 361576528 /nfs/dbraw/zinc/57/65/28/361576528.db2.gz NNCBBUUATAYONW-UHFFFAOYSA-N 0 0 211.217 1.615 10 30 BDEERN C#CC[NH2+][C@@]1(C(=O)[O-])CCCC(C)(C)C1 ZINC000070683951 361719067 /nfs/dbraw/zinc/71/90/67/361719067.db2.gz GLYLJRYGJDIKDD-LBPRGKRZSA-N 0 0 209.289 1.633 10 30 BDEERN N#Cc1ccc(N)c(SC2COC2)c1 ZINC000130642526 363858808 /nfs/dbraw/zinc/85/88/08/363858808.db2.gz DLOVZXOVTKVPPE-UHFFFAOYSA-N 0 0 206.270 1.631 10 30 BDEERN CC(F)(F)CC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000328328874 363880374 /nfs/dbraw/zinc/88/03/74/363880374.db2.gz GWUNTWLSQQIPAO-JGVFFNPUSA-N 0 0 216.231 1.840 10 30 BDEERN N#Cc1cc(N2C[C@@H]3CCC[C@H]32)ncn1 ZINC000574866986 365161732 /nfs/dbraw/zinc/16/17/32/365161732.db2.gz KMVXCSDMZDXGMT-WCBMZHEXSA-N 0 0 200.245 1.337 10 30 BDEERN N#C[C@H]1CCN(c2csc(C=O)c2)C1 ZINC000675064765 541466855 /nfs/dbraw/zinc/46/68/55/541466855.db2.gz SKYWTWDMOSLUOK-MRVPVSSYSA-N 0 0 206.270 1.910 10 30 BDEERN CC1CC(C#N)(C(=O)N2CCC[C@@H](O)[C@@H]2C)C1 ZINC000384954469 367764253 /nfs/dbraw/zinc/76/42/53/367764253.db2.gz GPMUOIGDKVDXCI-PCQVFGIUSA-N 0 0 236.315 1.298 10 30 BDEERN O=[N+]([O-])c1ccc(OC[C@@H]2CO2)c(O)c1 ZINC000144587449 368393631 /nfs/dbraw/zinc/39/36/31/368393631.db2.gz CTRHKWRKWVRFBW-ZETCQYMHSA-N 0 0 211.173 1.078 10 30 BDEERN O=CC1(N2C(=O)c3ccccc3C2=O)CC1 ZINC000118155590 368413577 /nfs/dbraw/zinc/41/35/77/368413577.db2.gz VIWCBZADRGKJPY-UHFFFAOYSA-N 0 0 215.208 1.014 10 30 BDEERN C=CCCCOC(=O)ON1C(=O)CCC1=O ZINC000225162346 368417812 /nfs/dbraw/zinc/41/78/12/368417812.db2.gz PEWXOMZIZORFEN-UHFFFAOYSA-N 0 0 227.216 1.170 10 30 BDEERN C=C(C)[C@@H]1C=C[C@](O)(COC(C)=O)CC1 ZINC000147999385 368405721 /nfs/dbraw/zinc/40/57/21/368405721.db2.gz VFVJYMAACGYTMS-VXGBXAGGSA-N 0 0 210.273 1.823 10 30 BDEERN CC[C@@H]1C=CCC2=C1C(=O)C=C(OC)C2=O ZINC000101634895 368410551 /nfs/dbraw/zinc/41/05/51/368410551.db2.gz UOZALKCPJXASSZ-MRVPVSSYSA-N 0 0 218.252 1.951 10 30 BDEERN N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O ZINC000001615645 368661581 /nfs/dbraw/zinc/66/15/81/368661581.db2.gz VALJVTJKCVQXSM-LBPRGKRZSA-N 0 0 239.278 1.525 10 30 BDEERN COc1ccc(CCOS(C)(=O)=O)cc1 ZINC000001715642 368687558 /nfs/dbraw/zinc/68/75/58/368687558.db2.gz ORTPEEDBOZIXNC-UHFFFAOYSA-N 0 0 230.285 1.214 10 30 BDEERN CC(C)COS(=O)(=O)OCC(C)C ZINC000114574104 368945024 /nfs/dbraw/zinc/94/50/24/368945024.db2.gz UXLGPJLQZVPSSD-UHFFFAOYSA-N 0 0 210.295 1.576 10 30 BDEERN C#CCOc1cc(OC)ccc1C(C)=O ZINC000105660532 369061456 /nfs/dbraw/zinc/06/14/56/369061456.db2.gz PYQAPRXIKPKNOU-UHFFFAOYSA-N 0 0 204.225 1.910 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1cscn1 ZINC000054238057 369061532 /nfs/dbraw/zinc/06/15/32/369061532.db2.gz ILQUOSMIPGQIAI-JTQLQIEISA-N 0 0 210.302 1.697 10 30 BDEERN CCN(CCC#N)c1nnc(C)c(C)c1C#N ZINC000042451206 169817104 /nfs/dbraw/zinc/81/71/04/169817104.db2.gz XYCKCJFCWDKOPH-UHFFFAOYSA-N 0 0 229.287 1.705 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1ccn[nH]1 ZINC000260030221 370965714 /nfs/dbraw/zinc/96/57/14/370965714.db2.gz WDKFCJPJWXKLDN-IUCAKERBSA-N 0 0 218.260 1.222 10 30 BDEERN CC(C)n1nc(-c2cnccn2)cc1C#N ZINC000409443326 369978331 /nfs/dbraw/zinc/97/83/31/369978331.db2.gz LGQAPIJEHQMFOA-UHFFFAOYSA-N 0 0 213.244 1.793 10 30 BDEERN CCn1c(C)nnc1Cn1c(C)c(C)nc1C#N ZINC000603350280 369930148 /nfs/dbraw/zinc/93/01/48/369930148.db2.gz RGWUHQILLLULGX-UHFFFAOYSA-N 0 0 244.302 1.340 10 30 BDEERN CCC[C@@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225790159 371577885 /nfs/dbraw/zinc/57/78/85/371577885.db2.gz WPOCVAKCQKZQCQ-LPEHRKFASA-N 0 0 210.277 1.220 10 30 BDEERN Cc1nnsc1C(=O)C1=COCCC1 ZINC000161915595 371581302 /nfs/dbraw/zinc/58/13/02/371581302.db2.gz FCEAAKVBBDCJOL-UHFFFAOYSA-N 0 0 210.258 1.724 10 30 BDEERN Cc1sc(C(N)=NN)cc1Br ZINC000227942154 371961985 /nfs/dbraw/zinc/96/19/85/371961985.db2.gz MNULFKTXGFXBMQ-UHFFFAOYSA-N 0 0 234.122 1.398 10 30 BDEERN CCOC(=O)[C@H]1C[C@@H]1c1ccc(C#N)cn1 ZINC000217580230 371981099 /nfs/dbraw/zinc/98/10/99/371981099.db2.gz ZQKUICPBYJCPIA-UWVGGRQHSA-N 0 0 216.240 1.620 10 30 BDEERN C#CCC(=O)[C@H]1SCCS[C@H]1C ZINC000228077059 371984694 /nfs/dbraw/zinc/98/46/94/371984694.db2.gz HHWBERIEJQHLOA-CBAPKCEASA-N 0 0 200.328 1.816 10 30 BDEERN C#CC(=O)[C@H]1SCCS[C@@H]1CC ZINC000228080672 371986296 /nfs/dbraw/zinc/98/62/96/371986296.db2.gz CMWVOPWXDAKPTR-RKDXNWHRSA-N 0 0 200.328 1.816 10 30 BDEERN CCN(C)C(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000218069001 372055931 /nfs/dbraw/zinc/05/59/31/372055931.db2.gz WCMWGUFPJTUJGO-WDEREUQCSA-N 0 0 223.320 1.137 10 30 BDEERN CC(C)CNC(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000228699451 372070098 /nfs/dbraw/zinc/07/00/98/372070098.db2.gz UURSGPANNOULCB-RYUDHWBXSA-N 0 0 237.347 1.431 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCC(=O)N1CCCC1 ZINC000228811523 372083235 /nfs/dbraw/zinc/08/32/35/372083235.db2.gz KMGRLQJOOXSVRT-NWDGAFQWSA-N 0 0 235.331 1.281 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CC[C@H](F)C1 ZINC000307159096 372089627 /nfs/dbraw/zinc/08/96/27/372089627.db2.gz IVSKYRLUURTSHT-SFYZADRCSA-N 0 0 205.660 1.993 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)C#CBr)CS1 ZINC000307487177 372121266 /nfs/dbraw/zinc/12/12/66/372121266.db2.gz CJDDWIHEXZAVDB-RQJHMYQMSA-N 0 0 248.145 1.352 10 30 BDEERN C#CCCNc1nc(Cl)nc(Cl)n1 ZINC000229302097 372139092 /nfs/dbraw/zinc/13/90/92/372139092.db2.gz CVABZGPSTBBACL-UHFFFAOYSA-N 0 0 217.059 1.614 10 30 BDEERN N#C[C@](N)(Cn1cc(Cl)cn1)C1CC1 ZINC000068904308 373087656 /nfs/dbraw/zinc/08/76/56/373087656.db2.gz JXYOVGMARUVCIA-VIFPVBQESA-N 0 0 210.668 1.168 10 30 BDEERN N#C[C@H]1CC(=O)N(Cc2nccs2)C1 ZINC000070051822 374116246 /nfs/dbraw/zinc/11/62/46/374116246.db2.gz ZVAQEKGBQLZRFA-SSDOTTSWSA-N 0 0 207.258 1.015 10 30 BDEERN CN/N=C/c1cc(Br)ccc1O ZINC000041213401 374120968 /nfs/dbraw/zinc/12/09/68/374120968.db2.gz ZBBQOIXTBPOCEB-VZUCSPMQSA-N 0 0 229.077 1.708 10 30 BDEERN C#CC[NH2+]C1(C(=O)[O-])CCC(C)(C)CC1 ZINC000070654477 374171937 /nfs/dbraw/zinc/17/19/37/374171937.db2.gz VXOHBGCHJHCFMV-UHFFFAOYSA-N 0 0 209.289 1.633 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc2ccccn2c1 ZINC000174322824 374178892 /nfs/dbraw/zinc/17/88/92/374178892.db2.gz AJVBGGFDOZXWRF-SECBINFHSA-N 0 0 213.240 1.581 10 30 BDEERN O=C(NCc1cccc(C#CCO)c1)C1CC1 ZINC000049588143 182253450 /nfs/dbraw/zinc/25/34/50/182253450.db2.gz UBCAWNFHZVGOGJ-UHFFFAOYSA-N 0 0 229.279 1.057 10 30 BDEERN O=C(Nc1ccc(C#CCCO)cc1F)C1CC1 ZINC000037550119 182353070 /nfs/dbraw/zinc/35/30/70/182353070.db2.gz GLQKZJQANKYDOE-UHFFFAOYSA-N 0 0 247.269 1.908 10 30 BDEERN CCOC(=O)C(C)N=Nc1ccc(Cl)nn1 ZINC000038167270 170182402 /nfs/dbraw/zinc/18/24/02/170182402.db2.gz JOVFXFVDIBNVDU-WDZFZDKYSA-N 0 0 242.666 1.481 10 30 BDEERN O=C1/C(=C/N2CCCC2)N2CCC1CC2 ZINC000100903627 182712030 /nfs/dbraw/zinc/71/20/30/182712030.db2.gz POEONPDRJVILMC-LUAWRHEFSA-N 0 0 206.289 1.218 10 30 BDEERN O=C[C@H]1CCCCN1Cc1nccn1C(F)F ZINC000054238316 182857856 /nfs/dbraw/zinc/85/78/56/182857856.db2.gz KYNDWVARQBBSMW-SECBINFHSA-N 0 0 243.257 1.832 10 30 BDEERN O=c1sccn1Cc1ccc(C#CCO)cc1 ZINC000071351168 183014028 /nfs/dbraw/zinc/01/40/28/183014028.db2.gz XESULEZCKJJYLI-UHFFFAOYSA-N 0 0 245.303 1.302 10 30 BDEERN OCC#Cc1cc(F)ccc1CN1CCOCC1 ZINC000049615634 183031734 /nfs/dbraw/zinc/03/17/34/183031734.db2.gz CCAXPFPOORYOTL-UHFFFAOYSA-N 0 0 249.285 1.002 10 30 BDEERN CCCN(C)C(=O)c1ccc(C#CCCO)cn1 ZINC000061861728 169060785 /nfs/dbraw/zinc/06/07/85/169060785.db2.gz XPVBURAREUJFOX-UHFFFAOYSA-N 0 0 246.310 1.298 10 30 BDEERN CCCN(CC)C(=O)c1ccc(C#CCO)cc1 ZINC000037568397 169117292 /nfs/dbraw/zinc/11/72/92/169117292.db2.gz FQDCDZCIZKCIEN-UHFFFAOYSA-N 0 0 245.322 1.903 10 30 BDEERN O=c1[nH]ncc(NN=Cc2ccncc2)c1Cl ZINC000013544766 183310390 /nfs/dbraw/zinc/31/03/90/183310390.db2.gz JUXNYQBOUPTYRJ-WLRTZDKTSA-N 0 0 249.661 1.677 10 30 BDEERN CCCNc1cc(C(=O)N(C)CCC#N)ccn1 ZINC000050722460 169294065 /nfs/dbraw/zinc/29/40/65/169294065.db2.gz WUUZLOBBQSMQMM-UHFFFAOYSA-N 0 0 246.314 1.889 10 30 BDEERN CCCSc1ncccc1/C(N)=N/O ZINC000019870283 169342426 /nfs/dbraw/zinc/34/24/26/169342426.db2.gz WWRXXMJZMGDTBK-UHFFFAOYSA-N 0 0 211.290 1.678 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000103101795 169342908 /nfs/dbraw/zinc/34/29/08/169342908.db2.gz VAGCUFUZSCWCPY-DCAQKATOSA-N 0 0 232.283 1.630 10 30 BDEERN CCCOc1ccccc1OC/C(N)=N/O ZINC000019479533 169327466 /nfs/dbraw/zinc/32/74/66/169327466.db2.gz JIDVOQWDYIJJJJ-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN CCCCCCCCN1CCOC[C@@H]1C(N)=O ZINC000179725020 134320209 /nfs/dbraw/zinc/32/02/09/134320209.db2.gz XJQCRAMGBCZXBD-GFCCVEGCSA-N 0 0 242.363 1.533 10 30 BDEERN N#CCCCCSc1nc(N)cc(=O)[nH]1 ZINC000037021932 383932587 /nfs/dbraw/zinc/93/25/87/383932587.db2.gz ARDDDLONSGCFNK-UHFFFAOYSA-N 0 0 224.289 1.138 10 30 BDEERN CSC(=[NH2+])Nc1cccc(C(=O)[O-])c1 ZINC000039084145 384101439 /nfs/dbraw/zinc/10/14/39/384101439.db2.gz YARJHZVOPBMSSS-UHFFFAOYSA-N 0 0 210.258 1.694 10 30 BDEERN CC/N=C1/S[C@@H](CC)C(=O)N1CC ZINC000039100605 384102955 /nfs/dbraw/zinc/10/29/55/384102955.db2.gz DHBXMOQXBKOXJT-YLZOWGOUSA-N 0 0 200.307 1.736 10 30 BDEERN COc1ccc(O[C@H](C)C#N)c([N+](=O)[O-])c1 ZINC000005429557 384116194 /nfs/dbraw/zinc/11/61/94/384116194.db2.gz WSLPUKSINGZGAO-SSDOTTSWSA-N 0 0 222.200 1.894 10 30 BDEERN CCCO[C@@H](/C(N)=N/O)c1ccccc1 ZINC000005648193 384123725 /nfs/dbraw/zinc/12/37/25/384123725.db2.gz MAPKBBPFYZDEQQ-SNVBAGLBSA-N 0 0 208.261 1.901 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1cccc(C#N)n1 ZINC000134558498 384355213 /nfs/dbraw/zinc/35/52/13/384355213.db2.gz KSJBZIGUCPROHD-WCBMZHEXSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ccc(C#N)cn1 ZINC000134558375 384356464 /nfs/dbraw/zinc/35/64/64/384356464.db2.gz ZWOWLOWWEODSQY-PSASIEDQSA-N 0 0 203.245 1.543 10 30 BDEERN C=C(C)CCNC(=O)[C@@]1(OCC)CCOC1 ZINC000401978994 384360688 /nfs/dbraw/zinc/36/06/88/384360688.db2.gz KXHCZTVEJZSSTO-GFCCVEGCSA-N 0 0 227.304 1.264 10 30 BDEERN N#CCc1cc(CO)c(OC(F)F)cc1C=O ZINC000575661784 384414660 /nfs/dbraw/zinc/41/46/60/384414660.db2.gz QBKQEDVIIXNEKJ-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN CC(=O)OCCc1ccc(C#N)cc1[N+](=O)[O-] ZINC000098178814 384499073 /nfs/dbraw/zinc/49/90/73/384499073.db2.gz FITSVJXNYMBUFU-UHFFFAOYSA-N 0 0 234.211 1.572 10 30 BDEERN CCc1nnc([C@@H](C)N2CCC(C#N)CC2)o1 ZINC000111209677 384576868 /nfs/dbraw/zinc/57/68/68/384576868.db2.gz GZUULEWLGHHLGP-SECBINFHSA-N 0 0 234.303 1.929 10 30 BDEERN C#CCSCCNC(=O)N[C@H]1C[C@@H]1C ZINC000154108068 384579888 /nfs/dbraw/zinc/57/98/88/384579888.db2.gz FILUUPCRNJHNIF-IUCAKERBSA-N 0 0 212.318 1.060 10 30 BDEERN COC(=O)C(Cl)=NNc1cccc(OC)c1 ZINC000100333840 384633167 /nfs/dbraw/zinc/63/31/67/384633167.db2.gz ZLHIFGKYLOUABG-LCYFTJDESA-N 0 0 242.662 1.832 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)N(C)C2(C#N)CCC2)O1 ZINC000150816258 384626624 /nfs/dbraw/zinc/62/66/24/384626624.db2.gz GMRYHMQVUDYHQY-ZJUUUORDSA-N 0 0 222.288 1.459 10 30 BDEERN Cc1cnn(C)c1CN[C@@H]1CCC[C@H]1C#N ZINC000309860832 384674176 /nfs/dbraw/zinc/67/41/76/384674176.db2.gz MMGHOQDWGKVUOU-WDEREUQCSA-N 0 0 218.304 1.510 10 30 BDEERN CC(C)COCCNc1nccnc1C#N ZINC000135470670 384723170 /nfs/dbraw/zinc/72/31/70/384723170.db2.gz BHABKOYBNDHGHB-UHFFFAOYSA-N 0 0 220.276 1.433 10 30 BDEERN N#CCc1c(N)ccc(OC(F)F)c1[N+](=O)[O-] ZINC000575717337 384883990 /nfs/dbraw/zinc/88/39/90/384883990.db2.gz NLWURTOMQIEVCP-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1cc(N)cc(CC#N)c1[N+](=O)[O-] ZINC000575717771 384884859 /nfs/dbraw/zinc/88/48/59/384884859.db2.gz ZKSKXESYKZNIOE-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COC[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000234672996 384845304 /nfs/dbraw/zinc/84/53/04/384845304.db2.gz FJJUNFKRWCHVRJ-SSDOTTSWSA-N 0 0 236.231 1.308 10 30 BDEERN N#CCc1ccc(O)c(N)c1Br ZINC000575715031 384865647 /nfs/dbraw/zinc/86/56/47/384865647.db2.gz YDGYRCLNYQBBQN-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CC(F)(F)C1 ZINC000336168747 384955419 /nfs/dbraw/zinc/95/54/19/384955419.db2.gz LLTVLFSMJOXIMD-APPZFPTMSA-N 0 0 228.242 1.840 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccc(F)cc1 ZINC000019836014 384994655 /nfs/dbraw/zinc/99/46/55/384994655.db2.gz YNCNIARQQCBRFC-SNVBAGLBSA-N 0 0 210.204 1.588 10 30 BDEERN N#Cc1c[nH]c(C(=O)N[C@@H]2CCCC[C@@H]2CO)c1 ZINC000084058436 385076827 /nfs/dbraw/zinc/07/68/27/385076827.db2.gz XIIBWFGDRZGNER-GHMZBOCLSA-N 0 0 247.298 1.167 10 30 BDEERN C[C@H]1CC[C@H](CO)CN1c1ccc(C#N)cn1 ZINC000119346594 385093281 /nfs/dbraw/zinc/09/32/81/385093281.db2.gz GOAZHMXEUDFRFK-JQWIXIFHSA-N 0 0 231.299 1.550 10 30 BDEERN CCn1cnnc1[C@@H]1CCCN(CC#N)C1 ZINC000407949366 385100775 /nfs/dbraw/zinc/10/07/75/385100775.db2.gz RLRNLOLOHUAQGI-SNVBAGLBSA-N 0 0 219.292 1.001 10 30 BDEERN Cc1nsc(NC[C@H]2CCC[C@H]2O)c1C#N ZINC000288558861 385160381 /nfs/dbraw/zinc/16/03/81/385160381.db2.gz WBZJHKQKPLZKHY-PSASIEDQSA-N 0 0 237.328 1.896 10 30 BDEERN Cc1nnc([C@@H]2CCCCN2C(=O)CC#N)[nH]1 ZINC000407981744 385289618 /nfs/dbraw/zinc/28/96/18/385289618.db2.gz VCRBNUJJDXRSBR-VIFPVBQESA-N 0 0 233.275 1.080 10 30 BDEERN COCC(C)(C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000407997560 385342699 /nfs/dbraw/zinc/34/26/99/385342699.db2.gz XCCGSTZVPZCDHD-NXEZZACHSA-N 0 0 224.304 1.467 10 30 BDEERN CC(C)N(C)C(=O)[C@H](C)N[C@@H]1CCC[C@H]1C#N ZINC000408462957 385364133 /nfs/dbraw/zinc/36/41/33/385364133.db2.gz BDHPRGFMPNXFEE-SDDRHHMPSA-N 0 0 237.347 1.524 10 30 BDEERN COc1cc(N2CCC(=O)CC2)ccc1C#N ZINC000584598853 385467501 /nfs/dbraw/zinc/46/75/01/385467501.db2.gz NWJSDJDULURBND-UHFFFAOYSA-N 0 0 230.267 1.736 10 30 BDEERN Cn1cc(CN[C@@H]2CCC[C@H]2C#N)cn1 ZINC000054826275 385665768 /nfs/dbraw/zinc/66/57/68/385665768.db2.gz CJHJSVPHRKNBQN-WDEREUQCSA-N 0 0 204.277 1.202 10 30 BDEERN CC(C)OCC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000122764115 385767521 /nfs/dbraw/zinc/76/75/21/385767521.db2.gz GHWTWHHKEUVURS-ZJUUUORDSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(C)CN1C[C@@H](O)C[C@@H]1c1nc(C)no1 ZINC000408388274 385807783 /nfs/dbraw/zinc/80/77/83/385807783.db2.gz BGNKGEOSDFAWOG-VHSXEESVSA-N 0 0 223.276 1.062 10 30 BDEERN Cc1cc(C)nc(SC[C@@H](N)C#N)n1 ZINC000051608141 385860213 /nfs/dbraw/zinc/86/02/13/385860213.db2.gz LXMNEOWLQMTACG-QMMMGPOBSA-N 0 0 208.290 1.036 10 30 BDEERN C=C(C(=O)c1cncnc1)C(F)(F)F ZINC000307127980 385927881 /nfs/dbraw/zinc/92/78/81/385927881.db2.gz OJFLNDMEBBXERK-UHFFFAOYSA-N 0 0 202.135 1.778 10 30 BDEERN CC1(C)CN(c2nccc(C#N)n2)CCS1 ZINC000231906153 385877576 /nfs/dbraw/zinc/87/75/76/385877576.db2.gz HOZTVRKDGJNKBE-UHFFFAOYSA-N 0 0 234.328 1.680 10 30 BDEERN COC(=O)C[C@@H](C#N)c1ccc(F)cc1 ZINC000057494371 385932813 /nfs/dbraw/zinc/93/28/13/385932813.db2.gz YPRXHAXGVZMGRX-VIFPVBQESA-N 0 0 207.204 1.996 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)CN1C[C@@H]2CCC[C@@H]21 ZINC000408403363 386222065 /nfs/dbraw/zinc/22/20/65/386222065.db2.gz LPNASCBBTZJBOT-OBJOEFQTSA-N 0 0 249.358 1.525 10 30 BDEERN O=C(CS)Nc1cncc(Cl)c1 ZINC000575589748 386314013 /nfs/dbraw/zinc/31/40/13/386314013.db2.gz XAQCPFGIOPHCNU-UHFFFAOYSA-N 0 0 202.666 1.603 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000134260382 386441909 /nfs/dbraw/zinc/44/19/09/386441909.db2.gz YUMCWQQPNWJFLJ-BXKDBHETSA-N 0 0 230.267 1.465 10 30 BDEERN N#CC1(C(=O)N2CC[C@H](CCO)C2)CCCC1 ZINC000123132582 386532110 /nfs/dbraw/zinc/53/21/10/386532110.db2.gz DJLWATKEWIQUOU-LLVKDONJSA-N 0 0 236.315 1.301 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)CC(F)(F)F ZINC000061888603 386552325 /nfs/dbraw/zinc/55/23/25/386552325.db2.gz BMHYKHQKCCTXAT-RNFRBKRXSA-N 0 0 220.194 1.747 10 30 BDEERN Cn1nccc1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892030 386553619 /nfs/dbraw/zinc/55/36/19/386553619.db2.gz FIIWKQNVNXEZPP-MWLCHTKSSA-N 0 0 204.277 1.202 10 30 BDEERN CN(Cc1ccco1)C(=O)C#CBr ZINC000307427841 386650419 /nfs/dbraw/zinc/65/04/19/386650419.db2.gz HBQISUFHHDCVRI-UHFFFAOYSA-N 0 0 242.072 1.594 10 30 BDEERN C#CC[C@@H](O)c1cc(Br)nn1C ZINC000575451591 386803557 /nfs/dbraw/zinc/80/35/57/386803557.db2.gz REFYLRMNXADAMJ-SSDOTTSWSA-N 0 0 229.077 1.239 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)nc1[N+](=O)[O-] ZINC000575375720 386803981 /nfs/dbraw/zinc/80/39/81/386803981.db2.gz KKNBLHLJDPTTPH-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN C#CCSCC[NH2+]Cc1cccc(F)c1[O-] ZINC000226610446 533201353 /nfs/dbraw/zinc/20/13/53/533201353.db2.gz XFHGVLPYYFWXAZ-UHFFFAOYSA-N 0 0 239.315 1.987 10 30 BDEERN CCc1cc(CO)cc(C#N)c1CC(=O)OC ZINC000575386252 386947762 /nfs/dbraw/zinc/94/77/62/386947762.db2.gz IXPZEKYMKQDRDE-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)c1ccc(CC)c(CO)c1C#N ZINC000575386221 386945233 /nfs/dbraw/zinc/94/52/33/386945233.db2.gz CRVICFQDSHFDQC-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(CC)c1CO ZINC000575386213 386946125 /nfs/dbraw/zinc/94/61/25/386946125.db2.gz BFWZLDNYGWJUBN-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN COC(=O)Cc1cc(C#N)c(F)c([N+](=O)[O-])c1 ZINC000575390428 386952666 /nfs/dbraw/zinc/95/26/66/386952666.db2.gz LFJSGHBUXBSGFC-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCc1ccc(C(=O)OC)c(C#N)c1[N+](=O)[O-] ZINC000575388948 386952673 /nfs/dbraw/zinc/95/26/73/386952673.db2.gz MPWKUKSTIPJQRE-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1cc(C(=O)OC)c([N+](=O)[O-])cc1C#N ZINC000575389004 386952832 /nfs/dbraw/zinc/95/28/32/386952832.db2.gz PVSCTGBRFFXMTP-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1c(F)cc(C#N)cc1OC ZINC000575390430 386952844 /nfs/dbraw/zinc/95/28/44/386952844.db2.gz LKCSGTLXALQQIL-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)cc1CO ZINC000575390038 386954141 /nfs/dbraw/zinc/95/41/41/386954141.db2.gz JBWPGOUESOWBQU-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(CO)c(F)cc1C#N ZINC000575390014 386954978 /nfs/dbraw/zinc/95/49/78/386954978.db2.gz BSBHQLPMQDZVFQ-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1c(C#N)c(OC)ccc1OC ZINC000575387822 386956103 /nfs/dbraw/zinc/95/61/03/386956103.db2.gz WFLICMDWGRZABX-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)Cc1ccc(C(F)F)c(C#N)c1O ZINC000575388123 386959118 /nfs/dbraw/zinc/95/91/18/386959118.db2.gz XQJGFHMTGRHPPP-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCOC(=O)c1cc(C#N)c(F)cc1[N+](=O)[O-] ZINC000575390468 386959710 /nfs/dbraw/zinc/95/97/10/386959710.db2.gz ONBQRITZBFHTHI-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])cc(C=O)c1C#N ZINC000575390985 386959844 /nfs/dbraw/zinc/95/98/44/386959844.db2.gz MWWVLEBHEMHAJA-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(CO)cc(C)c1C#N ZINC000575391449 386960776 /nfs/dbraw/zinc/96/07/76/386960776.db2.gz XKDCWVDOPAKFPD-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(OC)c1C=O ZINC000575392507 386961977 /nfs/dbraw/zinc/96/19/77/386961977.db2.gz KAFXNZMECYWFRU-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)c(CO)c1 ZINC000575391124 386962620 /nfs/dbraw/zinc/96/26/20/386962620.db2.gz JDDGOCVAIKPKHC-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1cc(C#N)c(C=O)cc1OC ZINC000575392539 386962739 /nfs/dbraw/zinc/96/27/39/386962739.db2.gz MSFGLKZPVKDMCB-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1c(C#N)cc(OC)cc1C=O ZINC000575392437 386965544 /nfs/dbraw/zinc/96/55/44/386965544.db2.gz BDIZJAFQKSQRRB-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)c1cc(C#N)c(OC)cc1[N+](=O)[O-] ZINC000575393390 386976533 /nfs/dbraw/zinc/97/65/33/386976533.db2.gz DLNYLJVRQCJFLQ-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)cc1[N+](=O)[O-] ZINC000575395099 386996954 /nfs/dbraw/zinc/99/69/54/386996954.db2.gz XTOXXXPEWXQXHF-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(C)c([N+](=O)[O-])cc1C#N ZINC000575394577 386998210 /nfs/dbraw/zinc/99/82/10/386998210.db2.gz KNHTYSPCVCQSBI-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(OC)cc1OC ZINC000575387565 386949074 /nfs/dbraw/zinc/94/90/74/386949074.db2.gz GFHUGCOOYINMKE-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN N#CCc1cc(C=O)c(CO)cc1OC(F)F ZINC000575660884 387054010 /nfs/dbraw/zinc/05/40/10/387054010.db2.gz BIFPTRCIMIEZKZ-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN CCOc1ccc([C@H](C=O)C(=O)N(C)C)cc1 ZINC000575603073 387367163 /nfs/dbraw/zinc/36/71/63/387367163.db2.gz ZMNLGKLKULPSQZ-LBPRGKRZSA-N 0 0 235.283 1.456 10 30 BDEERN CCOc1ccc(OC)c(OC)c1C#N ZINC000575671321 387335574 /nfs/dbraw/zinc/33/55/74/387335574.db2.gz IGFAGXYVMRXZLH-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN N#CCc1cc(Cl)cc([N+](=O)[O-])c1N ZINC000575716094 387431861 /nfs/dbraw/zinc/43/18/61/387431861.db2.gz JIRHYXLOBWRXOM-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(OC(F)F)cc1N ZINC000575716753 387433624 /nfs/dbraw/zinc/43/36/24/387433624.db2.gz IVOQHFMSZTUMGX-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN CCOc1ccc([N+](=O)[O-])c(CC#N)c1N ZINC000575717198 387434643 /nfs/dbraw/zinc/43/46/43/387434643.db2.gz CVDCXSAGHZBWMT-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN N#CCc1c(N)c(OC(F)F)ccc1[N+](=O)[O-] ZINC000575717059 387435412 /nfs/dbraw/zinc/43/54/12/387435412.db2.gz KSDYCLXHFLHJRQ-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#Cc1cc(Br)cc(N)c1N ZINC000575719738 387439740 /nfs/dbraw/zinc/43/97/40/387439740.db2.gz HVZSTCKFUIYYCT-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN C=C[C@@H](C)Nc1nc(F)ncc1Cl ZINC000575519172 387441250 /nfs/dbraw/zinc/44/12/50/387441250.db2.gz GKAMWGVVWBOTGF-RXMQYKEDSA-N 0 0 201.632 1.677 10 30 BDEERN COC[C@H](C)C(=O)N(C)Cc1cccc(C#N)c1 ZINC000103373127 387393243 /nfs/dbraw/zinc/39/32/43/387393243.db2.gz JWIRNDZTXMYCDS-NSHDSACASA-N 0 0 246.310 1.799 10 30 BDEERN N#CCc1ccc(Br)c(N)c1O ZINC000575713753 387418640 /nfs/dbraw/zinc/41/86/40/387418640.db2.gz BNWYBWWVVYDKBA-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN CCOc1cc(N)c(CC#N)cc1[N+](=O)[O-] ZINC000575717970 387422410 /nfs/dbraw/zinc/42/24/10/387422410.db2.gz NBAYMGMZUBGDFB-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN Cc1cnn(CCNCc2nc(C#N)cs2)c1 ZINC000352839330 387515953 /nfs/dbraw/zinc/51/59/53/387515953.db2.gz JNIIJOCIFQYSSB-UHFFFAOYSA-N 0 0 247.327 1.310 10 30 BDEERN Cc1nnc(N[C@H]2C[C@H]2C)c(C#N)c1C ZINC000052292112 387469043 /nfs/dbraw/zinc/46/90/43/387469043.db2.gz UTEPITUDDQQNCO-LDWIPMOCSA-N 0 0 202.261 1.785 10 30 BDEERN CCN[C@@H](C#N)CCNC(=O)OC(C)(C)C ZINC000226214799 387549186 /nfs/dbraw/zinc/54/91/86/387549186.db2.gz MNJUWORBBKBHNX-SECBINFHSA-N 0 0 227.308 1.403 10 30 BDEERN C[C@@H](S)C(=O)N1CCCC[C@H](C)C1 ZINC000575548626 387645935 /nfs/dbraw/zinc/64/59/35/387645935.db2.gz BSPLOJCGTYFFMT-DTWKUNHWSA-N 0 0 201.335 1.953 10 30 BDEERN C[C@H](S)C(=O)N1CCCC[C@H](C)C1 ZINC000575548629 387646076 /nfs/dbraw/zinc/64/60/76/387646076.db2.gz BSPLOJCGTYFFMT-IUCAKERBSA-N 0 0 201.335 1.953 10 30 BDEERN C[S@](=O)/N=C/c1cc(O)cc(F)c1 ZINC000575574170 387751481 /nfs/dbraw/zinc/75/14/81/387751481.db2.gz KXUOXNZXDOBPBN-KADSFNECSA-N 0 0 201.222 1.244 10 30 BDEERN C#CC[C@H](C)NC(=O)C1(Br)CCC1 ZINC000306308010 387771033 /nfs/dbraw/zinc/77/10/33/387771033.db2.gz KMTMYIBVVLWREW-QMMMGPOBSA-N 0 0 244.132 1.832 10 30 BDEERN N#CCc1cc(C#N)cc(F)c1[N+](=O)[O-] ZINC000575644558 387872912 /nfs/dbraw/zinc/87/29/12/387872912.db2.gz AGJMJUKZTKLOTB-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1cccc(O)c1 ZINC000061888318 387847670 /nfs/dbraw/zinc/84/76/70/387847670.db2.gz YVYPCISJCPFDAX-AAEUAGOBSA-N 0 0 244.294 1.743 10 30 BDEERN CCOc1c(C#N)cc(CC#N)cc1[N+](=O)[O-] ZINC000575645687 387875017 /nfs/dbraw/zinc/87/50/17/387875017.db2.gz BTNMWUMRNRXJLN-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN C=C(C)CN(C)C(=O)[C@H]1CCCCC(=O)N1 ZINC000194463112 387881866 /nfs/dbraw/zinc/88/18/66/387881866.db2.gz MBCCPXJIRMIQJQ-SNVBAGLBSA-N 0 0 224.304 1.080 10 30 BDEERN C[C@H](O)CCNc1c(Cl)nsc1C#N ZINC000306364828 387915101 /nfs/dbraw/zinc/91/51/01/387915101.db2.gz DBPSIOUAJDYBDR-YFKPBYRVSA-N 0 0 231.708 1.851 10 30 BDEERN C#CCN1CCO[C@@H](c2nccs2)C1 ZINC000195521446 387921836 /nfs/dbraw/zinc/92/18/36/387921836.db2.gz ODPYRCXWHWLQQT-SECBINFHSA-N 0 0 208.286 1.150 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000217539080 256597569 /nfs/dbraw/zinc/59/75/69/256597569.db2.gz XUTLGSWDDNUVQE-GMTAPVOTSA-N 0 0 224.304 1.562 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N1CCN(CC#N)CC1 ZINC000230173405 388362945 /nfs/dbraw/zinc/36/29/45/388362945.db2.gz ZBUFZOVNOVLRBZ-NEPJUHHUSA-N 0 0 235.331 1.090 10 30 BDEERN COC(=O)c1cc(O)cc(C#N)c1OC(F)F ZINC000575385797 388457654 /nfs/dbraw/zinc/45/76/54/388457654.db2.gz MDTVSBIQZZZDKW-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COC(=O)c1cc(C#N)cc(OC(F)F)c1O ZINC000575386006 388458475 /nfs/dbraw/zinc/45/84/75/388458475.db2.gz UECFIGQBAMUMLU-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN C=C(C)C[C@H](C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000185906442 388593854 /nfs/dbraw/zinc/59/38/54/388593854.db2.gz KUDLAUVYSOLXHF-WDEREUQCSA-N 0 0 240.347 1.476 10 30 BDEERN Cc1cnn(CCCNc2nccnc2C#N)c1 ZINC000301159905 388609720 /nfs/dbraw/zinc/60/97/20/388609720.db2.gz GZQIQBPUDUQRJO-UHFFFAOYSA-N 0 0 242.286 1.355 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CC[S@@](=O)C2)n1 ZINC000309891371 388665540 /nfs/dbraw/zinc/66/55/40/388665540.db2.gz CQRBLRBWJFVLDE-MGPLVRAMSA-N 0 0 235.312 1.195 10 30 BDEERN COc1c(C#N)ccc(CCO)c1Cl ZINC000113484281 388674638 /nfs/dbraw/zinc/67/46/38/388674638.db2.gz IKIMYDFSJOESOX-UHFFFAOYSA-N 0 0 211.648 1.755 10 30 BDEERN Cc1nnc(N2CC[C@@H](CCO)C2)c(C#N)c1C ZINC000078366026 388680882 /nfs/dbraw/zinc/68/08/82/388680882.db2.gz ZLDCEWBVDQHTDF-NSHDSACASA-N 0 0 246.314 1.174 10 30 BDEERN Cc1cnn(CCNc2ccc(C)c(C#N)n2)c1 ZINC000302680435 388625368 /nfs/dbraw/zinc/62/53/68/388625368.db2.gz WLYXDGYDJUOUHG-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN COc1ccc2c(cnn2OC(C)=O)c1 ZINC000575440205 388631198 /nfs/dbraw/zinc/63/11/98/388631198.db2.gz BPYAIPNMFFYINI-UHFFFAOYSA-N 0 0 206.201 1.020 10 30 BDEERN C=C/C=C/[C@H](O)[C@@H](O)C#CC#C/C=C/C ZINC000225455122 388700420 /nfs/dbraw/zinc/70/04/20/388700420.db2.gz QWIRTURWGFOERO-GMDLAVFASA-N 0 0 202.253 1.033 10 30 BDEERN CC1CC(C#N)(C(=O)N2CC[C@H](CCO)C2)C1 ZINC000127080749 388713616 /nfs/dbraw/zinc/71/36/16/388713616.db2.gz AGGIYSWCRNEJNV-QWKFWESOSA-N 0 0 236.315 1.157 10 30 BDEERN COc1nsc(CC=O)c1Br ZINC000575480379 388861908 /nfs/dbraw/zinc/86/19/08/388861908.db2.gz JCPUKXLRQCXRBH-UHFFFAOYSA-N 0 0 236.090 1.656 10 30 BDEERN C#CCNc1cnn(C)c1Br ZINC000575480207 388861980 /nfs/dbraw/zinc/86/19/80/388861980.db2.gz TZDRMJPAQLZWML-UHFFFAOYSA-N 0 0 214.066 1.228 10 30 BDEERN COC(=O)c1cc(C#N)nc(OC(F)(F)F)c1 ZINC000575374376 388882206 /nfs/dbraw/zinc/88/22/06/388882206.db2.gz VBMUVHXWOFNDHE-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN C[C@@H]1CNC[C@@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575496657 388972912 /nfs/dbraw/zinc/97/29/12/388972912.db2.gz NNDNMTPDJNBVAA-JOYOIKCWSA-N 0 0 239.319 1.403 10 30 BDEERN COc1cccc(C(=O)N[C@H](C)C#N)c1O ZINC000040350222 322830631 /nfs/dbraw/zinc/83/06/31/322830631.db2.gz GCVWDDBMCCGQMZ-SSDOTTSWSA-N 0 0 220.228 1.043 10 30 BDEERN N#Cc1ccc(N2CCO[C@H]3CCCC[C@@H]32)nn1 ZINC000301840904 132308314 /nfs/dbraw/zinc/30/83/14/132308314.db2.gz BBVJCNGSXDCXHB-RYUDHWBXSA-N 0 0 244.298 1.496 10 30 BDEERN N/C(CCN1CCCc2ccccc21)=N\O ZINC000019507029 132325758 /nfs/dbraw/zinc/32/57/58/132325758.db2.gz MBTQBYOEDMBGOY-UHFFFAOYSA-N 0 0 219.288 1.576 10 30 BDEERN C[C@@H]1CO[C@@H](C)CN1c1ncc(N)cc1C#N ZINC000037759115 132345484 /nfs/dbraw/zinc/34/54/84/132345484.db2.gz RFWVMEKLFUHSFC-BDAKNGLRSA-N 0 0 232.287 1.149 10 30 BDEERN CC1(C)CCN(c2cc(/C(N)=N/O)ccn2)CC1 ZINC000061820184 132387150 /nfs/dbraw/zinc/38/71/50/132387150.db2.gz NGJCEDQXYBAGFV-UHFFFAOYSA-N 0 0 248.330 1.803 10 30 BDEERN CN[C@@H](C#N)CCN1CCCc2ccccc21 ZINC000062369224 132387735 /nfs/dbraw/zinc/38/77/35/132387735.db2.gz ITCKUJBRBHDFFH-CYBMUJFWSA-N 0 0 229.327 1.941 10 30 BDEERN O=C(Cc1cncnc1)NC[C@H]1CCCS1 ZINC000329865339 133990144 /nfs/dbraw/zinc/99/01/44/133990144.db2.gz AEHGHSLAEOHLIF-SNVBAGLBSA-N 0 0 237.328 1.871 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)N1CCC(C#N)CC1 ZINC000336030637 134058352 /nfs/dbraw/zinc/05/83/52/134058352.db2.gz OPQIRIZWKZORDR-VXGBXAGGSA-N 0 0 246.314 1.624 10 30 BDEERN C[C@H]1CCCN(S(=O)(=O)CCC#N)[C@H]1C ZINC000336262805 134141558 /nfs/dbraw/zinc/14/15/58/134141558.db2.gz CGTPOZQZGFJSKZ-UWVGGRQHSA-N 0 0 230.333 1.350 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1ccc(O)cc1 ZINC000336313079 134142892 /nfs/dbraw/zinc/14/28/92/134142892.db2.gz IPNKKFOXKQUACH-WCQYABFASA-N 0 0 244.294 1.743 10 30 BDEERN C=CC[C@H](CO)Nc1cc(C)nc(C)c1C#N ZINC000302145017 134157545 /nfs/dbraw/zinc/15/75/45/134157545.db2.gz QRYDTCLIIDGITK-LLVKDONJSA-N 0 0 231.299 1.919 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000360334998 134200057 /nfs/dbraw/zinc/20/00/57/134200057.db2.gz FONPCTSFTJAYKR-HTQZYQBOSA-N 0 0 248.242 1.345 10 30 BDEERN C[C@H]1c2ccccc2O[C@@H]1C(=O)N(C)CCC#N ZINC000117765890 134221292 /nfs/dbraw/zinc/22/12/92/134221292.db2.gz FKLRFDIJPDDSBP-GWCFXTLKSA-N 0 0 244.294 1.923 10 30 BDEERN C=CCCS(=O)(=O)N1CCS[C@@H](C)C1 ZINC000120351651 134229268 /nfs/dbraw/zinc/22/92/68/134229268.db2.gz IJLCQDMCGXCPAT-VIFPVBQESA-N 0 0 235.374 1.330 10 30 BDEERN C[C@H](C#N)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000181564656 134338014 /nfs/dbraw/zinc/33/80/14/134338014.db2.gz ZAXHNESVGSEMFD-ZJUUUORDSA-N 0 0 204.277 1.501 10 30 BDEERN COC(C)(C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000225122832 134351046 /nfs/dbraw/zinc/35/10/46/134351046.db2.gz FGXKPVLEIKGAIS-IUCAKERBSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1cc(F)ccc1[C@H]1C(=O)NCCN1CC#N ZINC000184733429 134365848 /nfs/dbraw/zinc/36/58/48/134365848.db2.gz YLLPSEWMNIKXTD-LBPRGKRZSA-N 0 0 247.273 1.131 10 30 BDEERN N#CCC(=O)N[C@@H]1COc2ccccc21 ZINC000070530842 134401594 /nfs/dbraw/zinc/40/15/94/134401594.db2.gz GOBJGPXFIMWUQU-SECBINFHSA-N 0 0 202.213 1.150 10 30 BDEERN CC(C)c1nc([C@@H]2CCCN2C(=O)CC#N)no1 ZINC000408228137 134523294 /nfs/dbraw/zinc/52/32/94/134523294.db2.gz GEQPUYCTHPWADD-VIFPVBQESA-N 0 0 248.286 1.770 10 30 BDEERN C=CCCOCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000189784532 134552042 /nfs/dbraw/zinc/55/20/42/134552042.db2.gz RMQFLBURWZVETF-NEPJUHHUSA-N 0 0 241.331 1.510 10 30 BDEERN C[C@H](C(=O)N[C@@H](C)c1ccccc1)N(C)CC#N ZINC000120772129 134639050 /nfs/dbraw/zinc/63/90/50/134639050.db2.gz MYIRZHXQBFQMIG-NWDGAFQWSA-N 0 0 245.326 1.708 10 30 BDEERN CC[C@H](C#N)NS(=O)(=O)c1cc(C)oc1C ZINC000183136815 134922362 /nfs/dbraw/zinc/92/23/62/134922362.db2.gz GBLUNBXCDQZCTL-SECBINFHSA-N 0 0 242.300 1.477 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C[C@H]1CCCO1 ZINC000250624840 135057392 /nfs/dbraw/zinc/05/73/92/135057392.db2.gz AYUCLTVYBQZWJD-HBNTYKKESA-N 0 0 222.288 1.364 10 30 BDEERN C[C@@H]1CCN(S(=O)(=O)CCC#N)C[C@@H]1C ZINC000336274404 135074078 /nfs/dbraw/zinc/07/40/78/135074078.db2.gz NUIVJEDAUKHDSF-ZJUUUORDSA-N 0 0 230.333 1.208 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC[C@H]1CCC[C@H]1O ZINC000252501437 135091076 /nfs/dbraw/zinc/09/10/76/135091076.db2.gz CFDNWHOXVZMGLD-CKYFFXLPSA-N 0 0 224.304 1.203 10 30 BDEERN Cn1ncnc1CNc1ccc(C#N)cc1F ZINC000078677483 135131429 /nfs/dbraw/zinc/13/14/29/135131429.db2.gz ITVGJZNYPHYRJF-UHFFFAOYSA-N 0 0 231.234 1.438 10 30 BDEERN Cc1noc(C)c1CC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000259928553 135145604 /nfs/dbraw/zinc/14/56/04/135145604.db2.gz KGJHUTNIWCTTLT-ZYHUDNBSSA-N 0 0 247.298 1.642 10 30 BDEERN C[C@H](C#N)N1CCC=C(Br)C1 ZINC000281663986 135512488 /nfs/dbraw/zinc/51/24/88/135512488.db2.gz OYHOWRUNUBNODK-SSDOTTSWSA-N 0 0 215.094 1.883 10 30 BDEERN CCN(CC#N)C[C@@H]1Cc2ccccc2O1 ZINC000090874872 135555601 /nfs/dbraw/zinc/55/56/01/135555601.db2.gz DRXQIMYGABCIAG-LBPRGKRZSA-N 0 0 216.284 1.836 10 30 BDEERN C#CCCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000231635317 135621688 /nfs/dbraw/zinc/62/16/88/135621688.db2.gz SWDFIEZWWHNOCL-QWRGUYRKSA-N 0 0 217.268 1.351 10 30 BDEERN C=CCCS(=O)(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000335337351 136044309 /nfs/dbraw/zinc/04/43/09/136044309.db2.gz VVXFYTBGEOJTCR-UWVGGRQHSA-N 0 0 215.318 1.377 10 30 BDEERN C=C(C)Cc1c(Br)nnn1C ZINC000575597759 398016196 /nfs/dbraw/zinc/01/61/96/398016196.db2.gz YHNXUZALPWGLOW-UHFFFAOYSA-N 0 0 216.082 1.696 10 30 BDEERN CC(C)N1CCC[C@H](N[C@@H]2CCC[C@H]2C#N)C1=O ZINC000408197152 398030603 /nfs/dbraw/zinc/03/06/03/398030603.db2.gz HBJWPROYHYDFNG-XQQFMLRXSA-N 0 0 249.358 1.668 10 30 BDEERN C[C@@H]([C@H](N)C#N)n1cc(Br)cn1 ZINC000575510017 397970823 /nfs/dbraw/zinc/97/08/23/397970823.db2.gz SOURGCBWKSKJGQ-CAHLUQPWSA-N 0 0 229.081 1.057 10 30 BDEERN C=C(C)Cn1nc(N)nc1Br ZINC000575556750 397981280 /nfs/dbraw/zinc/98/12/80/397981280.db2.gz DAZGIIHNGDAYST-UHFFFAOYSA-N 0 0 217.070 1.029 10 30 BDEERN CC(/C=C/[C@](C)(O)C1(C#N)CC1)=C/C(N)=O ZINC000584623319 398079019 /nfs/dbraw/zinc/07/90/19/398079019.db2.gz ZQGKGRLFAYKONT-ZGGGTJQYSA-N 0 0 220.272 1.029 10 30 BDEERN O=C1C=C[C@H](O)O[C@H]1Cc1ccccc1 ZINC000584624805 398079505 /nfs/dbraw/zinc/07/95/05/398079505.db2.gz UQDGWJAWRSAOPL-NWDGAFQWSA-N 0 0 204.225 1.072 10 30 BDEERN O=C1C=C[C@H](O)O[C@@H]1Cc1ccccc1 ZINC000584624807 398079562 /nfs/dbraw/zinc/07/95/62/398079562.db2.gz UQDGWJAWRSAOPL-VXGBXAGGSA-N 0 0 204.225 1.072 10 30 BDEERN C#CCN(C(=O)OC(C)(C)C)c1ncccn1 ZINC000584644936 398085122 /nfs/dbraw/zinc/08/51/22/398085122.db2.gz NIWNPYGECUQVAU-UHFFFAOYSA-N 0 0 233.271 1.851 10 30 BDEERN C[C@@H](CO)CNC(=O)C1(C#N)CCCCC1 ZINC000086632463 398056215 /nfs/dbraw/zinc/05/62/15/398056215.db2.gz LIASBBGQQZNDGQ-SNVBAGLBSA-N 0 0 224.304 1.205 10 30 BDEERN C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@]1(N)C#N ZINC000260716699 398103390 /nfs/dbraw/zinc/10/33/90/398103390.db2.gz JZVAAVYNKNHCTF-SKDRFNHKSA-N 0 0 239.319 1.627 10 30 BDEERN CCOC(=O)c1cc(C#N)c(CC)cc1CO ZINC000575386428 398129322 /nfs/dbraw/zinc/12/93/22/398129322.db2.gz VOVCVNLMLOJQFD-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CC(C)NC(=S)N/N=C1\C[C@H]2CC=C[C@H]12 ZINC000004979635 167092516 /nfs/dbraw/zinc/09/25/16/167092516.db2.gz BMVHKVHNVGCXRH-HJFHCXLVSA-N 0 0 223.345 1.811 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)CC1CCC1 ZINC000225121291 487606834 /nfs/dbraw/zinc/60/68/34/487606834.db2.gz APPMDYXRTVWGOA-WDEREUQCSA-N 0 0 206.289 1.985 10 30 BDEERN CC(C)OCC(C)(C)Nc1cnc(C#N)cn1 ZINC000396335536 487610721 /nfs/dbraw/zinc/61/07/21/487610721.db2.gz JLJZLJATTLPCSV-UHFFFAOYSA-N 0 0 234.303 1.964 10 30 BDEERN C#CCN(C)c1nc(Cl)c(CO)s1 ZINC000130503367 166160520 /nfs/dbraw/zinc/16/05/20/166160520.db2.gz LEPYWJRLUWOADR-UHFFFAOYSA-N 0 0 216.693 1.358 10 30 BDEERN C#CCNC(=O)[C@@H](C)Oc1cccc([C@H](C)O)c1 ZINC000035627579 166182479 /nfs/dbraw/zinc/18/24/79/166182479.db2.gz DKBWCLXDYFNJBO-WDEREUQCSA-N 0 0 247.294 1.257 10 30 BDEERN C#CCNC(=O)[C@@H](C)Nc1cccc(F)c1 ZINC000020365026 166182529 /nfs/dbraw/zinc/18/25/29/166182529.db2.gz ZZINYKOMOKGBHW-SECBINFHSA-N 0 0 220.247 1.376 10 30 BDEERN C#CC[NH2+]C1(C(=O)[O-])CCC(C(C)C)CC1 ZINC000054557478 166188045 /nfs/dbraw/zinc/18/80/45/166188045.db2.gz RJSBVUJQYYPRJZ-UHFFFAOYSA-N 0 0 223.316 1.879 10 30 BDEERN C#CCN[C@@](C)(C(=O)OCC)c1cccc(O)c1 ZINC000051965231 166191377 /nfs/dbraw/zinc/19/13/77/166191377.db2.gz XJNADWNCRYYUIQ-CQSZACIVSA-N 0 0 247.294 1.393 10 30 BDEERN C#CCN[C@](C)(C(=O)OC)c1cccc(O)c1 ZINC000051964315 166192670 /nfs/dbraw/zinc/19/26/70/166192670.db2.gz RIAMFMZHFJEJKM-ZDUSSCGKSA-N 0 0 233.267 1.003 10 30 BDEERN C#CCN[C@H](C(=O)OCC)c1ccc(F)c(C)c1 ZINC000051965519 166192922 /nfs/dbraw/zinc/19/29/22/166192922.db2.gz UYLAAEZIJYMYCZ-ZDUSSCGKSA-N 0 0 249.285 1.961 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)NC(C)C)c1 ZINC000020420083 166224081 /nfs/dbraw/zinc/22/40/81/166224081.db2.gz RIFKLRMSPTWDJK-NSHDSACASA-N 0 0 230.311 1.993 10 30 BDEERN C(#Cc1ccncc1)c1[nH]nc2ncccc12 ZINC000066251574 166226075 /nfs/dbraw/zinc/22/60/75/166226075.db2.gz JGQJFQCPRFMJSP-UHFFFAOYSA-N 0 0 220.235 1.753 10 30 BDEERN C=CCN(CC=C)C(=O)c1n[nH]c(CC)c1N ZINC000050307293 166332892 /nfs/dbraw/zinc/33/28/92/166332892.db2.gz FIXNXHSZNPAWCP-UHFFFAOYSA-N 0 0 234.303 1.369 10 30 BDEERN C=CCN1c2ccc(C)cc2[C@H](NC(C)=O)C1=O ZINC000100291720 166350999 /nfs/dbraw/zinc/35/09/99/166350999.db2.gz GUBJRNDGXUIVBH-ZDUSSCGKSA-N 0 0 244.294 1.705 10 30 BDEERN C=CCN1CCC([N@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042596 166352702 /nfs/dbraw/zinc/35/27/02/166352702.db2.gz IVRFWAPZLAJKTD-GFCCVEGCSA-N 0 0 238.331 1.186 10 30 BDEERN C=CCN1C(=O)c2ccccc2[C@@H]1C(=O)OCC ZINC000064873803 166353312 /nfs/dbraw/zinc/35/33/12/166353312.db2.gz IQVDBYRCTYYVRI-GFCCVEGCSA-N 0 0 245.278 1.933 10 30 BDEERN C=CCN1C[C@@H](c2ccc(F)cc2)OCC1=O ZINC000090750607 166359659 /nfs/dbraw/zinc/35/96/59/166359659.db2.gz DMYQGONJVCFNPQ-LBPRGKRZSA-N 0 0 235.258 1.912 10 30 BDEERN C=CCNC(=O)CNc1cccc(C)c1 ZINC000032010291 166369627 /nfs/dbraw/zinc/36/96/27/166369627.db2.gz JJIJYSZHXMAAKU-UHFFFAOYSA-N 0 0 204.273 1.709 10 30 BDEERN C=CCNC(=O)COc1cc(C)ccc1[C@H](C)O ZINC000104334405 166369786 /nfs/dbraw/zinc/36/97/86/166369786.db2.gz HEOCBDNCQKMSGH-NSHDSACASA-N 0 0 249.310 1.729 10 30 BDEERN C=CC[NH2+][C@@]1(C(=O)[O-])CCCSC1 ZINC000061572539 166406499 /nfs/dbraw/zinc/40/64/99/166406499.db2.gz FOZLUJRGUJKKMB-VIFPVBQESA-N 0 0 201.291 1.112 10 30 BDEERN CCN(CC)C(=O)c1ccc(OCC=O)cc1 ZINC000019685264 169760531 /nfs/dbraw/zinc/76/05/31/169760531.db2.gz AOKHCNYKADSSBO-UHFFFAOYSA-N 0 0 235.283 1.746 10 30 BDEERN CC(C)(C)[C@H](O)CNC(=O)C(C)(C)C#N ZINC000120275075 166499330 /nfs/dbraw/zinc/49/93/30/166499330.db2.gz RRTBNQSVKZSSPJ-MRVPVSSYSA-N 0 0 212.293 1.059 10 30 BDEERN CC(C)CCC(=O)ON1C(=O)CCC1=O ZINC000103641419 166797768 /nfs/dbraw/zinc/79/77/68/166797768.db2.gz HZHPNJHLMYBUHP-UHFFFAOYSA-N 0 0 213.233 1.030 10 30 BDEERN CC(C)OC(=O)N1CCN(C(C)(C)C#N)CC1 ZINC000104059727 167163790 /nfs/dbraw/zinc/16/37/90/167163790.db2.gz AQNBHYLJGMEJOL-UHFFFAOYSA-N 0 0 239.319 1.451 10 30 BDEERN CC(C)OCc1ccccc1/C(N)=N/O ZINC000019508268 167272182 /nfs/dbraw/zinc/27/21/82/167272182.db2.gz DHFPMOWMLMXYEW-UHFFFAOYSA-N 0 0 208.261 1.706 10 30 BDEERN CC(C)[C@@H](C)NC(=O)CN(CCC#N)C(C)C ZINC000042530819 167373762 /nfs/dbraw/zinc/37/37/62/167373762.db2.gz MIOXAYKIPZRAJN-GFCCVEGCSA-N 0 0 239.363 1.771 10 30 BDEERN CCN(CC)c1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302714314 169805183 /nfs/dbraw/zinc/80/51/83/169805183.db2.gz IWMNFVIDYKFUHS-UHFFFAOYSA-N 0 0 220.232 1.708 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCc2ccsc2C1 ZINC000652416192 411235692 /nfs/dbraw/zinc/23/56/92/411235692.db2.gz NRODZXKAHFHMPC-SECBINFHSA-N 0 0 223.297 1.745 10 30 BDEERN CC1=CC(=O)C(Nc2ccccn2)=CC1=O ZINC000100251462 168091272 /nfs/dbraw/zinc/09/12/72/168091272.db2.gz ALKZMYALXIBOPQ-UHFFFAOYSA-N 0 0 214.224 1.476 10 30 BDEERN CC1CCC(CNS(=O)(=O)CC#N)CC1 ZINC000063146696 168156264 /nfs/dbraw/zinc/15/62/64/168156264.db2.gz WLMBYAZYZBHXGB-UHFFFAOYSA-N 0 0 230.333 1.256 10 30 BDEERN CCC(C#N)(CC)NS(=O)(=O)N(C)C(C)C ZINC000042520424 168260904 /nfs/dbraw/zinc/26/09/04/168260904.db2.gz MRZGQFYOVPKYDE-UHFFFAOYSA-N 0 0 247.364 1.243 10 30 BDEERN CCC(C)(C)OCCC(=O)N(C)CCC#N ZINC000037138787 168302938 /nfs/dbraw/zinc/30/29/38/168302938.db2.gz ONAZXVBFOCBQET-UHFFFAOYSA-N 0 0 226.320 1.954 10 30 BDEERN CCN(C[C@@H](C)/C(N)=N/O)C(=O)CC(C)(C)C ZINC000042445569 169877711 /nfs/dbraw/zinc/87/77/11/169877711.db2.gz JWUDPMFCCJBKIB-SECBINFHSA-N 0 0 243.351 1.654 10 30 BDEERN CCNC(=O)CCOc1ccc(N)cc1C#N ZINC000051756601 170052852 /nfs/dbraw/zinc/05/28/52/170052852.db2.gz HJGNOITZNGKGIY-UHFFFAOYSA-N 0 0 233.271 1.045 10 30 BDEERN CCNC(=O)[C@@]1(CCCc2ccccc2)CO1 ZINC000040639819 170092488 /nfs/dbraw/zinc/09/24/88/170092488.db2.gz MHJVDHZCFJSGNE-CQSZACIVSA-N 0 0 233.311 1.914 10 30 BDEERN CCNC(=S)N/N=C1\C[C@@H]2CC=C[C@H]12 ZINC000004947143 170105278 /nfs/dbraw/zinc/10/52/78/170105278.db2.gz KXATXWFVTVRIEU-YDJLVNIZSA-N 0 0 209.318 1.422 10 30 BDEERN CCN[C@@H](C#N)c1cc(OC)ccc1OC ZINC000020175831 170138133 /nfs/dbraw/zinc/13/81/33/170138133.db2.gz ZDZOLUREOIDCAA-NSHDSACASA-N 0 0 220.272 1.878 10 30 BDEERN CCN[C@H](C#N)c1ccc(OC)cc1OC ZINC000020175956 170155719 /nfs/dbraw/zinc/15/57/19/170155719.db2.gz FXKDPWSXNPPODW-LLVKDONJSA-N 0 0 220.272 1.878 10 30 BDEERN CCOC(=O)CC[C@@H](O)c1cccc(C#N)c1 ZINC000055372555 170211579 /nfs/dbraw/zinc/21/15/79/170211579.db2.gz RZOGTHIWEFKBCV-GFCCVEGCSA-N 0 0 233.267 1.935 10 30 BDEERN CCOC(=O)CN(C)c1ccc(C#N)cc1 ZINC000049608250 170215639 /nfs/dbraw/zinc/21/56/39/170215639.db2.gz LKVTXTWRODFAAB-UHFFFAOYSA-N 0 0 218.256 1.558 10 30 BDEERN CCOC(=O)CN(C[C@@H](C)C#N)C(C)C ZINC000050063404 170217661 /nfs/dbraw/zinc/21/76/61/170217661.db2.gz QXCFLDRGUFPULC-JTQLQIEISA-N 0 0 212.293 1.420 10 30 BDEERN CCOC(=O)CNC1=CC(=O)CC(C)(C)C1 ZINC000101805212 170225153 /nfs/dbraw/zinc/22/51/53/170225153.db2.gz YNEIVSOVFGEAMD-UHFFFAOYSA-N 0 0 225.288 1.412 10 30 BDEERN CCOC(=O)Cn1c(CC#N)nc2ccccc21 ZINC000104191741 170237237 /nfs/dbraw/zinc/23/72/37/170237237.db2.gz ALZPDVRYFUIFKB-UHFFFAOYSA-N 0 0 243.266 1.665 10 30 BDEERN CCOC(=O)N1[C@@H](C#N)COCC1(C)C ZINC000095883676 170240687 /nfs/dbraw/zinc/24/06/87/170240687.db2.gz GTORJVLRKZFKMV-QMMMGPOBSA-N 0 0 212.249 1.146 10 30 BDEERN CCOC(=O)[C@@](C)(C#N)c1ccccn1 ZINC000075604551 170260465 /nfs/dbraw/zinc/26/04/65/170260465.db2.gz XTGWIISAOSOCCP-NSHDSACASA-N 0 0 204.229 1.426 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1ccccc1OC ZINC000074467944 170263083 /nfs/dbraw/zinc/26/30/83/170263083.db2.gz DCYCGIPEPUVABU-NSHDSACASA-N 0 0 233.267 1.941 10 30 BDEERN CC[C@@H]1COCCN1c1c(C#N)c(C)nn1C ZINC000104306411 171108180 /nfs/dbraw/zinc/10/81/80/171108180.db2.gz DMGTTZJNSCGJRC-SNVBAGLBSA-N 0 0 234.303 1.215 10 30 BDEERN CC[C@H](C#N)Oc1ccc(C#N)cc1N ZINC000043538541 171219338 /nfs/dbraw/zinc/21/93/38/171219338.db2.gz MIIMWGATTZBLEL-SECBINFHSA-N 0 0 201.229 1.821 10 30 BDEERN CC[C@H](C)N(CCOC)c1ncc(N)cc1C#N ZINC000042578433 171315484 /nfs/dbraw/zinc/31/54/84/171315484.db2.gz GIKYIMHUYZYUFG-JTQLQIEISA-N 0 0 248.330 1.787 10 30 BDEERN CC[C@H](C)NC(=O)c1ccc(F)cc1C#CCO ZINC000037568549 171337761 /nfs/dbraw/zinc/33/77/61/171337761.db2.gz ZCHYLHQLCIRJTQ-JTQLQIEISA-N 0 0 249.285 1.698 10 30 BDEERN CC[C@H](C)N[C@@H](C#N)c1c(C)nn(C)c1C ZINC000038064493 171345112 /nfs/dbraw/zinc/34/51/12/171345112.db2.gz UFFOPLHOKVUTFS-KWQFWETISA-N 0 0 220.320 1.990 10 30 BDEERN CC[C@H](CC#N)NC(=O)c1cccc(N)c1 ZINC000054179960 171419514 /nfs/dbraw/zinc/41/95/14/171419514.db2.gz MBTSKZJTVLOCGP-LLVKDONJSA-N 0 0 217.272 1.691 10 30 BDEERN CC[C@H](Nc1ccccc1C#N)C(N)=O ZINC000061676452 171551796 /nfs/dbraw/zinc/55/17/96/171551796.db2.gz LOSZTJZJSUNUHE-VIFPVBQESA-N 0 0 203.245 1.234 10 30 BDEERN CN(C(=O)[C@@H](C#N)c1ccccc1)C1CC1 ZINC000061614372 172325622 /nfs/dbraw/zinc/32/56/22/172325622.db2.gz HJJDVZJRKDBCGU-LBPRGKRZSA-N 0 0 214.268 1.915 10 30 BDEERN CN(C)CC(=O)Nc1ccc(C#N)cc1 ZINC000019846959 172419763 /nfs/dbraw/zinc/41/97/63/172419763.db2.gz GITZXHCVIOQMKL-UHFFFAOYSA-N 0 0 203.245 1.058 10 30 BDEERN CN(CCC#N)C(=O)c1ccc(N)cc1Cl ZINC000019833350 172665456 /nfs/dbraw/zinc/66/54/56/172665456.db2.gz DOAUAXWJMKCOME-UHFFFAOYSA-N 0 0 237.690 1.908 10 30 BDEERN CN1CCN([C@H](C#N)C2CCCCC2)CC1 ZINC000071523964 173095470 /nfs/dbraw/zinc/09/54/70/173095470.db2.gz JQSFIKJLFXLKTD-CYBMUJFWSA-N 0 0 221.348 1.706 10 30 BDEERN CN1CC[C@@H](Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000071183531 173126595 /nfs/dbraw/zinc/12/65/95/173126595.db2.gz ZSHXHPPFROBUSK-LLVKDONJSA-N 0 0 249.701 1.854 10 30 BDEERN CN1CC[C@](C#N)(Nc2cccc(F)c2)C1 ZINC000061990889 173161961 /nfs/dbraw/zinc/16/19/61/173161961.db2.gz ZMVIAKHWKSDRLF-GFCCVEGCSA-N 0 0 219.263 1.835 10 30 BDEERN CNC(=O)CN(C)[C@@H](CC#N)c1ccccc1 ZINC000055020125 173269325 /nfs/dbraw/zinc/26/93/25/173269325.db2.gz BYLHIPDZNNNVMO-LBPRGKRZSA-N 0 0 231.299 1.319 10 30 BDEERN CNC(=O)CNc1cc(Cl)ccc1C#N ZINC000062785257 173278492 /nfs/dbraw/zinc/27/84/92/173278492.db2.gz KKDAQVQJSSNCJF-UHFFFAOYSA-N 0 0 223.663 1.370 10 30 BDEERN CNC(=O)[C@@H](C)Nc1cccc(C#N)c1 ZINC000020309146 173295817 /nfs/dbraw/zinc/29/58/17/173295817.db2.gz NHVYMJPRRCDJSF-MRVPVSSYSA-N 0 0 203.245 1.105 10 30 BDEERN CNC(=O)[C@H](Nc1ncccc1C#N)C(C)C ZINC000301755661 173305548 /nfs/dbraw/zinc/30/55/48/173305548.db2.gz DCMWDJPPSYFGSD-SNVBAGLBSA-N 0 0 232.287 1.136 10 30 BDEERN CNC(=O)[C@H](Nc1ccc(C#N)cn1)C(C)C ZINC000301797911 173305720 /nfs/dbraw/zinc/30/57/20/173305720.db2.gz UQJRCEIAPWLUJM-LLVKDONJSA-N 0 0 232.287 1.136 10 30 BDEERN CN[C@]1(C#N)CCN(Cc2ccccc2)C1 ZINC000020596089 173469973 /nfs/dbraw/zinc/46/99/73/173469973.db2.gz JSGLHPVPVRKUMS-ZDUSSCGKSA-N 0 0 215.300 1.374 10 30 BDEERN COC(=O)[C@@H](C)Nc1ccc(C#N)cc1N ZINC000049352289 173691732 /nfs/dbraw/zinc/69/17/32/173691732.db2.gz RNLQRHUVUIMJHG-SSDOTTSWSA-N 0 0 219.244 1.114 10 30 BDEERN COCCCN[C@H](C#N)c1ccccc1 ZINC000019986767 174250591 /nfs/dbraw/zinc/25/05/91/174250591.db2.gz FPCAWLYZKIZRDL-GFCCVEGCSA-N 0 0 204.273 1.877 10 30 BDEERN COCCN(CCC#N)c1cccc(C)n1 ZINC000070846307 174289734 /nfs/dbraw/zinc/28/97/34/174289734.db2.gz LZRPINFUMIZGBD-UHFFFAOYSA-N 0 0 219.288 1.757 10 30 BDEERN COCCOCc1ccc(C#CCO)cc1F ZINC000049620911 174364612 /nfs/dbraw/zinc/36/46/12/174364612.db2.gz XYSMPAJXDPWJQT-UHFFFAOYSA-N 0 0 238.258 1.333 10 30 BDEERN COc1cc([C@H]2CO2)cc(OC)c1OC ZINC000019730689 175017225 /nfs/dbraw/zinc/01/72/25/175017225.db2.gz WXBAEPCTXMEJNV-SNVBAGLBSA-N 0 0 210.229 1.784 10 30 BDEERN COc1ccc(/C=N/N2C(=N)SCC2=O)cc1 ZINC000005785474 175049054 /nfs/dbraw/zinc/04/90/54/175049054.db2.gz UOFUYLRIBJJKGR-UZZZAHSISA-N 0 0 249.295 1.539 10 30 BDEERN COc1ccc(CN=NC(N)=S)c(OC)c1 ZINC000005453848 175050086 /nfs/dbraw/zinc/05/00/86/175050086.db2.gz BIZWTLKDXJXSEV-SDQBBNPISA-N 0 0 239.300 1.282 10 30 BDEERN COc1ccc(C)cc1CN(C)C/C(N)=N/O ZINC000058443777 175075089 /nfs/dbraw/zinc/07/50/89/175075089.db2.gz CAVDHHDVSAVFFN-UHFFFAOYSA-N 0 0 237.303 1.182 10 30 BDEERN COc1ccc(CCNCC#N)cc1OC ZINC000020040427 175091774 /nfs/dbraw/zinc/09/17/74/175091774.db2.gz LYRSZNFJGUPHMZ-UHFFFAOYSA-N 0 0 220.272 1.359 10 30 BDEERN COc1ccc(CCc2nc(CC#N)no2)cc1 ZINC000071557024 175093622 /nfs/dbraw/zinc/09/36/22/175093622.db2.gz MXAOMPMSGAYIQP-UHFFFAOYSA-N 0 0 243.266 1.929 10 30 BDEERN COc1ccc(COC(C)C)cc1C#CCO ZINC000049620993 175113603 /nfs/dbraw/zinc/11/36/03/175113603.db2.gz WCGDGLUWHSVBNN-UHFFFAOYSA-N 0 0 234.295 1.964 10 30 BDEERN COc1ccc(Cc2[nH]nc(N)c2C#N)cc1 ZINC000039202599 175117913 /nfs/dbraw/zinc/11/79/13/175117913.db2.gz ALHYKHACKDIERF-UHFFFAOYSA-N 0 0 228.255 1.463 10 30 BDEERN COc1ccc(NC(=O)CC#N)cc1C ZINC000049532221 175141502 /nfs/dbraw/zinc/14/15/02/175141502.db2.gz NHLGCQDOGXLXJW-UHFFFAOYSA-N 0 0 204.229 1.856 10 30 BDEERN COc1ccc(OC)c([C@H](N)CC#N)c1 ZINC000071510021 175168612 /nfs/dbraw/zinc/16/86/12/175168612.db2.gz XAALMFFPWWJBDJ-SNVBAGLBSA-N 0 0 206.245 1.617 10 30 BDEERN COc1ccc2cc(CC(=O)NO)ccc2c1 ZINC000028111268 175224262 /nfs/dbraw/zinc/22/42/62/175224262.db2.gz MUUNVSPGHWMFFI-UHFFFAOYSA-N 0 0 231.251 1.896 10 30 BDEERN COc1ccc2ccc(=O)oc2c1CC=O ZINC000034244880 175226010 /nfs/dbraw/zinc/22/60/10/175226010.db2.gz UIIMGHCYYQVNIS-UHFFFAOYSA-N 0 0 218.208 1.543 10 30 BDEERN COc1cccc(OC)c1OCCC#N ZINC000019481679 175281988 /nfs/dbraw/zinc/28/19/88/175281988.db2.gz IDOAOWYVKJDPCB-UHFFFAOYSA-N 0 0 207.229 1.996 10 30 BDEERN COc1ccccc1C[C@](C)(C#N)NCCO ZINC000053708097 175333843 /nfs/dbraw/zinc/33/38/43/175333843.db2.gz FZVXWASSYYUEFA-CYBMUJFWSA-N 0 0 234.299 1.102 10 30 BDEERN COc1ccccc1[C@@H](C#N)N1CCN(C)CC1 ZINC000019934295 175343648 /nfs/dbraw/zinc/34/36/48/175343648.db2.gz ANPXJVKUCRHWAS-CYBMUJFWSA-N 0 0 245.326 1.507 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)c1ccc(N)c(F)c1 ZINC000054413194 175595739 /nfs/dbraw/zinc/59/57/39/175595739.db2.gz YXMDGVWARKMVBF-QMMMGPOBSA-N 0 0 235.262 1.640 10 30 BDEERN C[C@@H](CC#N)N(C)c1ccnc(C(=O)N(C)C)c1 ZINC000063095971 175638208 /nfs/dbraw/zinc/63/82/08/175638208.db2.gz PCDGKNNEWBEHID-JTQLQIEISA-N 0 0 246.314 1.522 10 30 BDEERN C[C@@H]1CCCN1c1ncc(N)cc1C#N ZINC000037910179 176111915 /nfs/dbraw/zinc/11/19/15/176111915.db2.gz VVQXECXRGYOCMU-MRVPVSSYSA-N 0 0 202.261 1.524 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)NCc1cccc(C#N)c1 ZINC000156549794 176191128 /nfs/dbraw/zinc/19/11/28/176191128.db2.gz FBKJJQQMWWQCPL-MFKMUULPSA-N 0 0 244.294 1.599 10 30 BDEERN C[C@@H]1CN(Cc2cccc(C#CCO)c2)CCO1 ZINC000049616232 176303999 /nfs/dbraw/zinc/30/39/99/176303999.db2.gz OXLCNLAHDARVNK-CYBMUJFWSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H](C#N)CSc1ncnc2[nH]cnc21 ZINC000051036431 176553643 /nfs/dbraw/zinc/55/36/43/176553643.db2.gz BSWYNWBZNSOERJ-ZCFIWIBFSA-N 0 0 219.273 1.605 10 30 BDEERN C[C@H](CN(C)C(=O)C1CCCCC1)/C(N)=N/O ZINC000042458973 176648887 /nfs/dbraw/zinc/64/88/87/176648887.db2.gz RCPCGEQFQIQTCT-SECBINFHSA-N 0 0 241.335 1.408 10 30 BDEERN C[C@H](Cn1cccn1)Nc1ncc(N)cc1C#N ZINC000042539197 176731875 /nfs/dbraw/zinc/73/18/75/176731875.db2.gz DFEVYYVCXVLVJF-SECBINFHSA-N 0 0 242.286 1.233 10 30 BDEERN C[C@H](O)[C@H](C)Oc1cccc(F)c1C#N ZINC000087139068 177012405 /nfs/dbraw/zinc/01/24/05/177012405.db2.gz KHILMKPXCBYYTI-YUMQZZPRSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@H](Oc1cccnc1)C(=O)/C=C\N(C)C ZINC000077045790 177025477 /nfs/dbraw/zinc/02/54/77/177025477.db2.gz SCXDZZBYICSCAT-ZEBCKKTISA-N 0 0 220.272 1.493 10 30 BDEERN C[C@H](S)c1nnc([C@@H]2CCCCN2)o1 ZINC000083347545 177025771 /nfs/dbraw/zinc/02/57/71/177025771.db2.gz AXBBQRPNAVPMSO-BQBZGAKWSA-N 0 0 213.306 1.875 10 30 BDEERN C[C@H]1CCCC[C@@H]1OCC/C(N)=N/O ZINC000019434472 177084187 /nfs/dbraw/zinc/08/41/87/177084187.db2.gz YMNIQJQTQRBEIH-IUCAKERBSA-N 0 0 200.282 1.718 10 30 BDEERN C[C@H]1CCCN(c2ncccc2/C(N)=N/O)CC1 ZINC000104350423 177105088 /nfs/dbraw/zinc/10/50/88/177105088.db2.gz UCLSPBJHOUDYQO-JTQLQIEISA-N 0 0 248.330 1.803 10 30 BDEERN C[C@H]1c2[nH]c(=O)c(C#N)cc2CC[C@@H]1C ZINC000049812435 177209127 /nfs/dbraw/zinc/20/91/27/177209127.db2.gz SJJARFAHUJNCMQ-JGVFFNPUSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc(C#N)c[nH]1 ZINC000177883189 177297906 /nfs/dbraw/zinc/29/79/06/177297906.db2.gz ICWNPCBQQGNOCL-DTORHVGOSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(C#N)cc1 ZINC000075979325 177347363 /nfs/dbraw/zinc/34/73/63/177347363.db2.gz UBIJSVZYTVVRPR-CABZTGNLSA-N 0 0 229.283 1.766 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000076099528 177382481 /nfs/dbraw/zinc/38/24/81/177382481.db2.gz GTDGMSWAQHOIEM-GZMMTYOYSA-N 0 0 243.266 1.021 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)COc1ccc(C#N)cc1 ZINC000052290242 177383697 /nfs/dbraw/zinc/38/36/97/177383697.db2.gz CDPUKNJFUJQVPH-JOYOIKCWSA-N 0 0 230.267 1.462 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CCC1CC1 ZINC000400952466 226352369 /nfs/dbraw/zinc/35/23/69/226352369.db2.gz CVPVUQACTLZKNR-QWRGUYRKSA-N 0 0 206.289 1.985 10 30 BDEERN CCc1nn([C@H](C)C2CC2)c(N)c1C#N ZINC000087503533 259085382 /nfs/dbraw/zinc/08/53/82/259085382.db2.gz RCTJKUPENMRWLW-SSDOTTSWSA-N 0 0 204.277 1.870 10 30 BDEERN Cc1cc(=NOC[C@@H]2CCOC2)c(C#N)c(C)[nH]1 ZINC000302613266 267349227 /nfs/dbraw/zinc/34/92/27/267349227.db2.gz BEGRAXYUYQDSSG-LLVKDONJSA-N 0 0 247.298 1.950 10 30 BDEERN CC[C@]1(C)C[C@@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000246411437 323128741 /nfs/dbraw/zinc/12/87/41/323128741.db2.gz BFLYAMMKJJVUDH-CKYFFXLPSA-N 0 0 206.289 1.841 10 30 BDEERN CCc1nnc(CN2CCC(CC#N)CC2)n1C ZINC000541955048 325001495 /nfs/dbraw/zinc/00/14/95/325001495.db2.gz UIGQKUSBQUIIBO-UHFFFAOYSA-N 0 0 247.346 1.503 10 30 BDEERN CC(C)N(CCC#N)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000130351696 325044438 /nfs/dbraw/zinc/04/44/38/325044438.db2.gz ATBZTPJEWPAHPQ-MNOVXSKESA-N 0 0 224.304 1.705 10 30 BDEERN C[C@@H](C[C@@H]1CCCO1)NC(=O)C1(C#N)CCC1 ZINC000134760632 325375724 /nfs/dbraw/zinc/37/57/24/325375724.db2.gz SVSKNUMPRKPLDD-QWRGUYRKSA-N 0 0 236.315 1.754 10 30 BDEERN C[C@]1(C(=O)N[C@H]2CCC[C@H]2C#N)CCCO1 ZINC000250814579 325669892 /nfs/dbraw/zinc/66/98/92/325669892.db2.gz WHNXKBOWESJAOS-JBLDHEPKSA-N 0 0 222.288 1.364 10 30 BDEERN C[C@@H](CCC#N)N1CCn2ccnc2C1 ZINC000566300887 326030618 /nfs/dbraw/zinc/03/06/18/326030618.db2.gz JGONOQZCPXPPMM-JTQLQIEISA-N 0 0 204.277 1.391 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)cn1 ZINC000061889196 488065852 /nfs/dbraw/zinc/06/58/52/488065852.db2.gz BRRPEQQNQGJESE-PWSUYJOCSA-N 0 0 229.283 1.812 10 30 BDEERN C=C(C)C[N@@H+](C)Cc1ncccc1C(=O)[O-] ZINC000382470441 487542678 /nfs/dbraw/zinc/54/26/78/487542678.db2.gz AUSSUSHIXNOAJB-UHFFFAOYSA-N 0 0 220.272 1.788 10 30 BDEERN C=C[C@@H](C)N1C(=S)N=NC1COCC ZINC000757134290 582510890 /nfs/dbraw/zinc/51/08/90/582510890.db2.gz WQZPMFMIBFFKRE-SSDOTTSWSA-N 0 0 213.306 1.850 10 30 BDEERN Cc1cc(N2C[C@@H](C)C[C@H](O)C2)cc(C#N)n1 ZINC000401942577 533913907 /nfs/dbraw/zinc/91/39/07/533913907.db2.gz HUAFBNILKMDANM-ZANVPECISA-N 0 0 231.299 1.469 10 30 BDEERN C=CCn1c(=O)[nH]c2cc(F)ccc2c1=O ZINC000229006093 519153396 /nfs/dbraw/zinc/15/33/96/519153396.db2.gz ZBAMLAQGVYSBIT-UHFFFAOYSA-N 0 0 220.203 1.015 10 30 BDEERN CC(=O)Nc1ccc(C#CCO)cc1F ZINC000026547993 519709572 /nfs/dbraw/zinc/70/95/72/519709572.db2.gz PVUVGHABXFNMQC-UHFFFAOYSA-N 0 0 207.204 1.128 10 30 BDEERN CCOC(=O)ONC(=N)Cc1ccncc1 ZINC000238851131 520998163 /nfs/dbraw/zinc/99/81/63/520998163.db2.gz FGLVNMRWNMVKLW-UHFFFAOYSA-N 0 0 223.232 1.069 10 30 BDEERN CC(=O)N[C@@H]1CCCN(c2ccnc(C#N)c2)C1 ZINC000408101291 534582885 /nfs/dbraw/zinc/58/28/85/534582885.db2.gz KEXNNXSMTHYXSB-LLVKDONJSA-N 0 0 244.298 1.058 10 30 BDEERN COC(=O)CCCC=CCC1=C[C@@H](O)CC1=O ZINC000036373678 522951353 /nfs/dbraw/zinc/95/13/53/522951353.db2.gz TUMDQIVLAQDJBH-CJHWANRJSA-N 0 0 238.283 1.536 10 30 BDEERN C[C@@H](C=O)c1ccc(S(C)(=O)=O)cc1 ZINC000084324958 524337125 /nfs/dbraw/zinc/33/71/25/524337125.db2.gz AFSSQBUOSYCCOG-QMMMGPOBSA-N 0 0 212.270 1.393 10 30 BDEERN Cc1ccc2c(c1)N(C(=O)CC#N)CCO2 ZINC000229004930 526166180 /nfs/dbraw/zinc/16/61/80/526166180.db2.gz NBGHHKJHXJKKAR-UHFFFAOYSA-N 0 0 216.240 1.634 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CC[C@H](C)O1)C(C)C ZINC000300847681 527405184 /nfs/dbraw/zinc/40/51/84/527405184.db2.gz DWNYVQPEDDINIF-GARJFASQSA-N 0 0 209.289 1.328 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1OCC[C@H]1C)C(C)(C)C ZINC000491740685 527406633 /nfs/dbraw/zinc/40/66/33/527406633.db2.gz OOZBWGIFWZUBEL-VWYCJHECSA-N 0 0 223.316 1.576 10 30 BDEERN COC1(C(=O)N[C@H]2CCC[C@@H]2C#N)CCCC1 ZINC000336094414 536541053 /nfs/dbraw/zinc/54/10/53/536541053.db2.gz ZIWHNEHKSWABRI-MNOVXSKESA-N 0 0 236.315 1.754 10 30 BDEERN CC(C)(C#N)N1CCC[C@](O)(C(F)(F)F)C1 ZINC000336191590 535000105 /nfs/dbraw/zinc/00/01/05/535000105.db2.gz MDOKMLPQRYHZEJ-SECBINFHSA-N 0 0 236.237 1.678 10 30 BDEERN CC1(C(=O)N[C@@H]2CCC(=O)NC2)COC1 ZINC000329457500 535266985 /nfs/dbraw/zinc/26/69/85/535266985.db2.gz NSOHCCMECZIZLK-SSDOTTSWSA-N 0 0 212.249 1.098 10 30 BDEERN CCN1CCC(=O)N(c2cccc(C#N)c2)C1=O ZINC000051784577 535443600 /nfs/dbraw/zinc/44/36/00/535443600.db2.gz UABZDPCBUHHMLY-UHFFFAOYSA-N 0 0 243.266 1.737 10 30 BDEERN CC[C@@H](C)CN(C)S(=O)(=O)[C@H](C)C#N ZINC000251521539 535492380 /nfs/dbraw/zinc/49/23/80/535492380.db2.gz AESMZDGUTHNSNR-RKDXNWHRSA-N 0 0 218.322 1.206 10 30 BDEERN CCCc1nnc(N(C)CCC#N)s1 ZINC000301740232 535548597 /nfs/dbraw/zinc/54/85/97/535548597.db2.gz UEIGZHLLEXYYFI-UHFFFAOYSA-N 0 0 210.306 1.840 10 30 BDEERN CN1CCCc2cc([C@@H](N)C#N)ccc21 ZINC000050287393 536397199 /nfs/dbraw/zinc/39/71/99/536397199.db2.gz FJALLPHJGHFCCV-NSHDSACASA-N 0 0 201.273 1.592 10 30 BDEERN CO[C@@H](c1noc(CSCC#N)n1)C1CC1 ZINC000234769202 536572794 /nfs/dbraw/zinc/57/27/94/536572794.db2.gz MXKHQSVPEJMKGH-SECBINFHSA-N 0 0 239.300 1.924 10 30 BDEERN CC(C)C(=O)C(=N)CN(C)Cc1ccccc1 ZINC000685962154 537944642 /nfs/dbraw/zinc/94/46/42/537944642.db2.gz WPBZIZDQVONJBT-CYBMUJFWSA-N 0 0 232.327 1.591 10 30 BDEERN Cc1nsc(-c2ccc(C#N)c(F)n2)n1 ZINC000669381145 566425690 /nfs/dbraw/zinc/42/56/90/566425690.db2.gz ZNRZYBCOLXWMFI-UHFFFAOYSA-N 0 0 220.232 1.919 10 30 BDEERN Cc1nc(C(=O)CC#N)sc1C1OCCO1 ZINC000757122932 582497733 /nfs/dbraw/zinc/49/77/33/582497733.db2.gz GVVTUDTXZHGYPA-UHFFFAOYSA-N 0 0 238.268 1.593 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H](CC(C)C)NC1=S ZINC000757134246 582510265 /nfs/dbraw/zinc/51/02/65/582510265.db2.gz MWSUJZXXHCEQSM-DTWKUNHWSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@@H](C)C(F)(F)F ZINC000757134201 582510734 /nfs/dbraw/zinc/51/07/34/582510734.db2.gz LNBUAHNLJAKQDV-RITPCOANSA-N 0 0 226.267 1.976 10 30 BDEERN C=C[C@@H](C)NC(=S)NCCCCC#N ZINC000757134173 582511002 /nfs/dbraw/zinc/51/10/02/582511002.db2.gz KWPYPCRHAWQYES-SECBINFHSA-N 0 0 211.334 1.719 10 30 BDEERN O=S1(=O)CC[C@H](S)c2cc(F)ccc21 ZINC000757163924 582545334 /nfs/dbraw/zinc/54/53/34/582545334.db2.gz UVFZFHCGBMKUJF-QMMMGPOBSA-N 0 0 232.301 1.974 10 30 BDEERN C=CCCCC(=O)N[C@H](C)c1cc(=O)[nH][nH]1 ZINC000898872526 584163444 /nfs/dbraw/zinc/16/34/44/584163444.db2.gz UYMCWZAWNYRTCH-MRVPVSSYSA-N 0 0 223.276 1.649 10 30 BDEERN N#Cc1ccc(S(=O)(=O)C(F)F)c(F)c1 ZINC000757135614 586427098 /nfs/dbraw/zinc/42/70/98/586427098.db2.gz HDSLXRQGGJKDRW-UHFFFAOYSA-N 0 0 235.186 1.694 10 30 BDEERN Cc1nn(-c2cc(C)nc(C)n2)cc1C#N ZINC000757191710 586435982 /nfs/dbraw/zinc/43/59/82/586435982.db2.gz QOUULHPIIRXPFX-UHFFFAOYSA-N 0 0 213.244 1.459 10 30 BDEERN O=C(C#Cc1ccccc1)N1CC[C@H](CCO)C1 ZINC000123009160 589651254 /nfs/dbraw/zinc/65/12/54/589651254.db2.gz MMKSXBAYDUAFDN-CQSZACIVSA-N 0 0 243.306 1.269 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(Cl)c(Cl)[nH]1 ZINC000125504120 590166578 /nfs/dbraw/zinc/16/65/78/590166578.db2.gz QRGVUPWIUSKDKQ-SCSAIBSYSA-N 0 0 232.070 1.963 10 30 BDEERN C#CC[C@H](OC(=O)[C@H]1CC[C@H](C)O1)C1CC1 ZINC000126191261 590246702 /nfs/dbraw/zinc/24/67/02/590246702.db2.gz NBCDSCWKHXWZMY-ZMLRMANQSA-N 0 0 222.284 1.899 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc(F)cc1C#N ZINC000131905839 591677188 /nfs/dbraw/zinc/67/71/88/591677188.db2.gz QFTGILLLZMORJF-HTQZYQBOSA-N 0 0 208.236 1.879 10 30 BDEERN C#C[C@@H](CCC)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300399260 592510667 /nfs/dbraw/zinc/51/06/67/592510667.db2.gz OYMSHSITJBXNPP-USZNOCQGSA-N 0 0 205.301 1.951 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C#N)C(C)C ZINC000233941872 635546189 /nfs/dbraw/zinc/54/61/89/635546189.db2.gz FELJIZWTBHHWKZ-DCAQKATOSA-N 0 0 224.304 1.466 10 30 BDEERN Cc1nc(C#N)cc(N[C@H](C)[C@@H]2CCCO2)n1 ZINC000308274900 631241159 /nfs/dbraw/zinc/24/11/59/631241159.db2.gz VAMIYLMPNXVTMJ-KCJUWKMLSA-N 0 0 232.287 1.636 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@H]1CSCCS1 ZINC000161924563 631919568 /nfs/dbraw/zinc/91/95/68/631919568.db2.gz BPWUWTWGBRZODQ-SFYZADRCSA-N 0 0 230.358 1.253 10 30 BDEERN Cc1nc(Cl)ccc1C(=O)N[C@H](C)C#N ZINC000161921920 632456673 /nfs/dbraw/zinc/45/66/73/632456673.db2.gz XOHJVNWQKDPOPD-ZCFIWIBFSA-N 0 0 223.663 1.685 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1cccnc1 ZINC000255636053 632670636 /nfs/dbraw/zinc/67/06/36/632670636.db2.gz XMHRUPPHDFLALD-XRVBUDJMSA-N 0 0 201.229 1.123 10 30 BDEERN Cc1ccc(C(=O)N[C@H](C)C#N)c(O)c1O ZINC000179457849 632718558 /nfs/dbraw/zinc/71/85/58/632718558.db2.gz YYUXMBHQRMJNFJ-SSDOTTSWSA-N 0 0 220.228 1.048 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cccnc1F ZINC000236190766 632893161 /nfs/dbraw/zinc/89/31/61/632893161.db2.gz VIWWPZFVIWJQHU-WCBMZHEXSA-N 0 0 233.246 1.643 10 30 BDEERN COC1CC(Nc2nnc(C)c(C)c2C#N)C1 ZINC000230601693 635851391 /nfs/dbraw/zinc/85/13/91/635851391.db2.gz HICMVKMSQAQOQK-UHFFFAOYSA-N 0 0 232.287 1.554 10 30 BDEERN C[C@H](C#N)OCCN1C[C@@H](C)O[C@H](C)C1 ZINC000308810209 633820739 /nfs/dbraw/zinc/82/07/39/633820739.db2.gz PZVLZHMKBXOTDN-GMTAPVOTSA-N 0 0 212.293 1.024 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000234035512 635546941 /nfs/dbraw/zinc/54/69/41/635546941.db2.gz ZBISRWOOOYUDON-OUAUKWLOSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])[C@H](C)O ZINC000343810837 636778378 /nfs/dbraw/zinc/77/83/78/636778378.db2.gz SZMXTSMRYSOMPI-SFYZADRCSA-N 0 0 235.243 1.648 10 30 BDEERN C[C@@H](NC(=O)Nc1cccc(C#N)c1)[C@H](C)O ZINC000348064679 638378343 /nfs/dbraw/zinc/37/83/43/638378343.db2.gz PNYDFGQBTQOEJG-BDAKNGLRSA-N 0 0 233.271 1.449 10 30 BDEERN C[C@H](O)[C@H](C)NC(=O)Nc1ccc(C#N)cc1 ZINC000348138873 638492992 /nfs/dbraw/zinc/49/29/92/638492992.db2.gz LHCXDCJGGGDVKY-IUCAKERBSA-N 0 0 233.271 1.449 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)OCC(F)(F)F ZINC000087305159 640869994 /nfs/dbraw/zinc/86/99/94/640869994.db2.gz QHZKBEKIXMBWRZ-BQBZGAKWSA-N 0 0 236.193 1.967 10 30 BDEERN C=C(Br)COC(=O)[C@H](C)COC ZINC000170906121 640936165 /nfs/dbraw/zinc/93/61/65/640936165.db2.gz NHUOAHSOEDNCNB-ZCFIWIBFSA-N 0 0 237.093 1.721 10 30 BDEERN C#CCCCCNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000229643907 640970692 /nfs/dbraw/zinc/97/06/92/640970692.db2.gz BWVBGYRPJQTGAL-VXGBXAGGSA-N 0 0 223.316 1.721 10 30 BDEERN CC(=O)[C@H]1CCCN(c2nc(C)cc(C#N)n2)C1 ZINC000231923702 641213865 /nfs/dbraw/zinc/21/38/65/641213865.db2.gz RPXDQJCAKWTSIT-NSHDSACASA-N 0 0 244.298 1.462 10 30 BDEERN C#CCNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1 ZINC000041660398 641545895 /nfs/dbraw/zinc/54/58/95/641545895.db2.gz SZAKNKOIRHIDDP-KGLIPLIRSA-N 0 0 243.306 1.904 10 30 BDEERN C#Cc1cccc(NC(=O)C(=O)N(CC)CC)c1 ZINC000048724682 641700591 /nfs/dbraw/zinc/70/05/91/641700591.db2.gz XOIGBNCYLUVBBA-UHFFFAOYSA-N 0 0 244.294 1.475 10 30 BDEERN CCOC1CC(CC(=O)N[C@H](C)C#N)C1 ZINC000188652003 641764362 /nfs/dbraw/zinc/76/43/62/641764362.db2.gz KOXCSXIPCGGGOE-XNWIYYODSA-N 0 0 210.277 1.220 10 30 BDEERN C#CCCCCNC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000154856001 642283859 /nfs/dbraw/zinc/28/38/59/642283859.db2.gz NMADATCWGYEJTP-NEPJUHHUSA-N 0 0 238.331 1.393 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)Nc1nn(C)cc1C#N ZINC000233950329 642713180 /nfs/dbraw/zinc/71/31/80/642713180.db2.gz MCHVVNRHHNNMKK-UWVGGRQHSA-N 0 0 248.286 1.045 10 30 BDEERN C=C(Br)CN1C[C@@H](O)CC[C@@H]1C ZINC000306315684 642734801 /nfs/dbraw/zinc/73/48/01/642734801.db2.gz GMLOXYQMMPCLIR-IUCAKERBSA-N 0 0 234.137 1.740 10 30 BDEERN C=C[C@@H](N[C@H]1COc2ccccc21)C(=O)OC ZINC000304222555 643088652 /nfs/dbraw/zinc/08/86/52/643088652.db2.gz WMBIFIJOZOAYOM-MNOVXSKESA-N 0 0 233.267 1.437 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)NCC(C)(C)C#N ZINC000234087826 643470663 /nfs/dbraw/zinc/47/06/63/643470663.db2.gz KIASOYUMBSPOQD-VHSXEESVSA-N 0 0 224.304 1.467 10 30 BDEERN C[C@@H](OC(=O)c1cc(C#N)cn1C)[C@@H]1CCOC1 ZINC000083780776 644409331 /nfs/dbraw/zinc/40/93/31/644409331.db2.gz IUJGVKHLPOLDQM-MWLCHTKSSA-N 0 0 248.282 1.479 10 30 BDEERN CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000246129960 644566269 /nfs/dbraw/zinc/56/62/69/644566269.db2.gz MGHJCEZUDUZRFF-HBNTYKKESA-N 0 0 234.299 1.266 10 30 BDEERN Cc1c(/C=C\C(=O)c2cnn(C)c2)cnn1C ZINC000096577634 644821607 /nfs/dbraw/zinc/82/16/07/644821607.db2.gz OBFHDGLLSLDLJD-PLNGDYQASA-N 0 0 230.271 1.358 10 30 BDEERN NC(=S)NN=C1CCC[C@@H](C(F)(F)F)C1 ZINC000252664891 644874289 /nfs/dbraw/zinc/87/42/89/644874289.db2.gz SOAURHMELIEDKY-RXMQYKEDSA-N 0 0 239.266 1.928 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(C(F)(F)F)C1 ZINC000709060549 712206988 /nfs/dbraw/zinc/20/69/88/712206988.db2.gz IVKIGRSWBGCHSA-CBAPKCEASA-N 0 0 237.221 1.900 10 30 BDEERN C[C@H](C(N)=O)N(C)Cc1cc(F)ccc1C#N ZINC000711129500 712285848 /nfs/dbraw/zinc/28/58/48/712285848.db2.gz MMEINDBKKATJRP-MRVPVSSYSA-N 0 0 235.262 1.003 10 30 BDEERN C#C[C@H](CC)NCc1csc(COC)n1 ZINC000380347678 712891729 /nfs/dbraw/zinc/89/17/29/712891729.db2.gz ULADUTPSZJTGMG-SECBINFHSA-N 0 0 224.329 1.791 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557688 711997074 /nfs/dbraw/zinc/99/70/74/711997074.db2.gz BCGSPLFPVGMCSG-MFKMUULPSA-N 0 0 244.294 1.546 10 30 BDEERN Cc1nc(C(C)C)[nH]c(=O)c1C(=O)N[C@H](C)C#N ZINC000701184360 712017796 /nfs/dbraw/zinc/01/77/96/712017796.db2.gz SBQVECCTWVAXLZ-SSDOTTSWSA-N 0 0 248.286 1.256 10 30 BDEERN CSC1CC(NC(=O)C(C)(C)C#N)C1 ZINC000707292362 712169418 /nfs/dbraw/zinc/16/94/18/712169418.db2.gz JTPDFVITICHHFH-UHFFFAOYSA-N 0 0 212.318 1.546 10 30 BDEERN C#CCCCS(=O)(=O)N1C[C@@H]2CCC[C@H]21 ZINC000710142512 712245736 /nfs/dbraw/zinc/24/57/36/712245736.db2.gz FGGGKKLTGYJAHB-WDEREUQCSA-N 0 0 227.329 1.214 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1nccn1C1CC1 ZINC000711733916 712321102 /nfs/dbraw/zinc/32/11/02/712321102.db2.gz WNJDVVDLGTWLPU-ZYHUDNBSSA-N 0 0 230.315 2.000 10 30 BDEERN COCC1CC(NC(=O)c2ccc(C#N)cc2)C1 ZINC000713947467 712474776 /nfs/dbraw/zinc/47/47/76/712474776.db2.gz ITKPIXXWQCMIMY-UHFFFAOYSA-N 0 0 244.294 1.713 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC1CC(COC)C1 ZINC000713948017 712474795 /nfs/dbraw/zinc/47/47/95/712474795.db2.gz ZQLBCCMBMLTFKH-RTYFJBAXSA-N 0 0 224.304 1.467 10 30 BDEERN C[C@H](Nc1ccc(F)cc1C#N)c1cn(C)nn1 ZINC000715846766 712535928 /nfs/dbraw/zinc/53/59/28/712535928.db2.gz XSYABDPSMDMRJJ-QMMMGPOBSA-N 0 0 245.261 1.999 10 30 BDEERN CC(C)OC(=O)NC1CCN(CC#N)CC1 ZINC000110824280 712687682 /nfs/dbraw/zinc/68/76/82/712687682.db2.gz WGEIWVUSJDZUGH-UHFFFAOYSA-N 0 0 225.292 1.109 10 30 BDEERN C[C@@H](Nc1cc(C#N)ccn1)c1cn(C)nn1 ZINC000720590914 712855888 /nfs/dbraw/zinc/85/58/88/712855888.db2.gz MQNIPAAGPYEPQI-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN C[C@H](Nc1ccc(C#N)cn1)c1cn(C)nn1 ZINC000720590840 712856116 /nfs/dbraw/zinc/85/61/16/712856116.db2.gz LNQPGLSSHRJDQY-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN CCCC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000694562006 976699693 /nfs/dbraw/zinc/69/96/93/976699693.db2.gz YWZINJCCUBMBAF-JQWIXIFHSA-N 0 0 224.304 1.865 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCCSC1)C(=O)[O-] ZINC000324528610 971129037 /nfs/dbraw/zinc/12/90/37/971129037.db2.gz YXLKIMWVKHRAIF-BDAKNGLRSA-N 0 0 215.318 1.358 10 30 BDEERN CC[C@](COC)([NH2+]CC1(CC#N)CC1)C(=O)[O-] ZINC000328500092 971483660 /nfs/dbraw/zinc/48/36/60/971483660.db2.gz SZEKLKCFZUGEMI-GFCCVEGCSA-N 0 0 240.303 1.150 10 30 BDEERN C=CC[N@H+](Cc1c(C(=O)[O-])cnn1C)C(C)C ZINC000383675147 951258411 /nfs/dbraw/zinc/25/84/11/951258411.db2.gz XDUKOTKVGCTKCT-UHFFFAOYSA-N 0 0 237.303 1.515 10 30 BDEERN C=C[C@H]([NH2+]C[C@H](CCC)OC)C(=O)[O-] ZINC000382274202 971806598 /nfs/dbraw/zinc/80/65/98/971806598.db2.gz BWWFHHQQOPFCBO-IUCAKERBSA-N 0 0 201.266 1.030 10 30 BDEERN C=C[C@H]([NH2+][C@@H](C)c1cccc(O)c1)C(=O)[O-] ZINC000383937863 971903584 /nfs/dbraw/zinc/90/35/84/971903584.db2.gz KXIDQQMIVKNURK-KWQFWETISA-N 0 0 221.256 1.682 10 30 BDEERN C=CCOCC[NH2+]C(CC)(CC)C(=O)[O-] ZINC000385809187 972016153 /nfs/dbraw/zinc/01/61/53/972016153.db2.gz KRGMAMAXYFKXOH-UHFFFAOYSA-N 0 0 215.293 1.422 10 30 BDEERN C[C@H]1C[N@H+](CCCC#N)CC[C@H]1C(=O)[O-] ZINC000389318522 972218819 /nfs/dbraw/zinc/21/88/19/972218819.db2.gz GEETUBHRSBILIM-VHSXEESVSA-N 0 0 210.277 1.333 10 30 BDEERN C=C(C)CC[NH2+][C@@](CC)(COC)C(=O)[O-] ZINC000392831395 972530467 /nfs/dbraw/zinc/53/04/67/972530467.db2.gz HIUJAZHLLLTOPU-NSHDSACASA-N 0 0 215.293 1.422 10 30 BDEERN C[C@H](C(=O)[O-])[N@H+](CCCCC#N)C1CC1 ZINC000383192186 968109207 /nfs/dbraw/zinc/10/92/07/968109207.db2.gz UOHWISCJHTUHAX-SECBINFHSA-N 0 0 210.277 1.618 10 30 BDEERN C#CCCCCC[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000686682217 976114974 /nfs/dbraw/zinc/11/49/74/976114974.db2.gz LXKPPIFWRYTUAG-NSHDSACASA-N 0 0 209.289 1.633 10 30 BDEERN C#CCCCCC[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000686684816 976115265 /nfs/dbraw/zinc/11/52/65/976115265.db2.gz JKVQZZJHZGLXOR-VXGBXAGGSA-N 0 0 223.316 1.833 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCC[C@H](C)O1)C(=O)[O-] ZINC000688587698 976187271 /nfs/dbraw/zinc/18/72/71/976187271.db2.gz XOYXEISLNFRVQZ-GUBZILKMSA-N 0 0 213.277 1.173 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCN1C(C)(C)C)C(=O)[O-] ZINC000689983842 976272155 /nfs/dbraw/zinc/27/21/55/976272155.db2.gz YLNIFCMMJMNXOT-UWVGGRQHSA-N 0 0 226.320 1.088 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1CCC(C)(C)O1)C(=O)[O-] ZINC000691934512 976391178 /nfs/dbraw/zinc/39/11/78/976391178.db2.gz WIFSRTRGRUNDCD-DTWKUNHWSA-N 0 0 213.277 1.173 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](C/C=C(\C)C(=O)[O-])C1 ZINC000692316279 976417778 /nfs/dbraw/zinc/41/77/78/976417778.db2.gz GDFMHSGUUUAKQA-CDCCAWJDSA-N 0 0 207.273 1.363 10 30 BDEERN C=C[C@H]([NH2+]C[C@@]12C[C@@H]1CCCC2)C(=O)[O-] ZINC000693607897 976647494 /nfs/dbraw/zinc/64/74/94/976647494.db2.gz BASVTBUGCKEBMK-JBLDHEPKSA-N 0 0 209.289 1.796 10 30 BDEERN N#CC1CC[NH+]([C@@H](C(=O)[O-])C2CC2)CC1 ZINC000694602076 976702285 /nfs/dbraw/zinc/70/22/85/976702285.db2.gz MPTYFOKIXOHBJJ-SNVBAGLBSA-N 0 0 208.261 1.085 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H](C)Oc1ccccc1)C(=O)[O-] ZINC000700296310 976942150 /nfs/dbraw/zinc/94/21/50/976942150.db2.gz CMZOMNVBSANZPN-PWSUYJOCSA-N 0 0 235.283 1.683 10 30 BDEERN C#CC[C@H]([NH2+][C@@H]1CCCC[C@@H]1C)C(=O)[O-] ZINC000704853485 977265111 /nfs/dbraw/zinc/26/51/11/977265111.db2.gz OKHITBKKVOWMSJ-AXFHLTTASA-N 0 0 209.289 1.631 10 30 BDEERN C=CCCC[NH2+]C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715622167 977774330 /nfs/dbraw/zinc/77/43/30/977774330.db2.gz KWBBGUBMKQHJOY-JGVFFNPUSA-N 0 0 219.231 1.508 10 30 BDEERN C#CC[N@@H+](C/C=C(/C)C(=O)[O-])C(C)(C)C ZINC000723035790 978169144 /nfs/dbraw/zinc/16/91/44/978169144.db2.gz KWPWRVCWOWWHEL-YFHOEESVSA-N 0 0 209.289 1.751 10 30 BDEERN C=CC1CCN(CC(F)(F)CN)CC1 ZINC000685956716 538903048 /nfs/dbraw/zinc/90/30/48/538903048.db2.gz DUUBPJANMGNAJL-UHFFFAOYSA-N 0 0 204.264 1.478 10 30 BDEERN C=C1CN(CC(F)(F)C(=O)OCC)C1 ZINC000685957303 538904203 /nfs/dbraw/zinc/90/42/03/538904203.db2.gz QFDFDFKZJIFBSP-UHFFFAOYSA-N 0 0 205.204 1.057 10 30 BDEERN C#CCCN(C)CC(F)(F)CNCC ZINC000685958218 538905410 /nfs/dbraw/zinc/90/54/10/538905410.db2.gz UOQRADUTXMRIEZ-UHFFFAOYSA-N 0 0 204.264 1.186 10 30 BDEERN CCCC(=O)C(=N)CN(C)Cc1ccccc1 ZINC000685958960 538906306 /nfs/dbraw/zinc/90/63/06/538906306.db2.gz GQXXWSOCUAHOGT-LPZVBRGNSA-N 0 0 232.327 1.591 10 30 BDEERN CC(C)(C)OC(=O)NCCC(=O)CC[C@@H]1CO1 ZINC000685959634 538906938 /nfs/dbraw/zinc/90/69/38/538906938.db2.gz MYZRRFONKJGTSA-SNVBAGLBSA-N 0 0 243.303 1.649 10 30 BDEERN C#CC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1 ZINC000685960258 538907769 /nfs/dbraw/zinc/90/77/69/538907769.db2.gz APQDVLMFHRAHMH-UHFFFAOYSA-N 0 0 249.270 1.432 10 30 BDEERN Cc1cc(CN[C@H]2CCC[C@H]2C#N)on1 ZINC000054828006 178040695 /nfs/dbraw/zinc/04/06/95/178040695.db2.gz FQFZOJMEKUGSMV-ONGXEEELSA-N 0 0 205.261 1.765 10 30 BDEERN C=C(Cl)C[C@@H](N)C(=O)OC(C)(C)C ZINC000536960937 398200036 /nfs/dbraw/zinc/20/00/36/398200036.db2.gz TWYHUMZZFPBLPP-SSDOTTSWSA-N 0 0 205.685 1.798 10 30 BDEERN Cc1cc(N2CCC[C@@H]2CO)cc(C#N)n1 ZINC000308268118 178115395 /nfs/dbraw/zinc/11/53/95/178115395.db2.gz AQNUJXXQFWSGHB-LLVKDONJSA-N 0 0 217.272 1.223 10 30 BDEERN Cc1cc(N2CCC[C@H]2CO)cc(C#N)n1 ZINC000308268119 178116699 /nfs/dbraw/zinc/11/66/99/178116699.db2.gz AQNUJXXQFWSGHB-NSHDSACASA-N 0 0 217.272 1.223 10 30 BDEERN Cc1cc(NCCF)n2ncc(C#N)c2n1 ZINC000072175922 178159132 /nfs/dbraw/zinc/15/91/32/178159132.db2.gz SSLYZBHFIPUSPF-UHFFFAOYSA-N 0 0 219.223 1.291 10 30 BDEERN Cc1cc(NC[C@]2(O)CCOC2)c(C#N)c(C)n1 ZINC000229623406 178170541 /nfs/dbraw/zinc/17/05/41/178170541.db2.gz VQOYZARRYLSUNB-CYBMUJFWSA-N 0 0 247.298 1.133 10 30 BDEERN C=CCSCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000190483683 398230782 /nfs/dbraw/zinc/23/07/82/398230782.db2.gz YQNZIPGVGXVJNH-QWRGUYRKSA-N 0 0 243.372 1.837 10 30 BDEERN CCC(CC)N(C)c1ccc(/C(N)=N/O)cn1 ZINC000036789156 168369283 /nfs/dbraw/zinc/36/92/83/168369283.db2.gz KJATZLBTDDZOSH-UHFFFAOYSA-N 0 0 236.319 1.801 10 30 BDEERN Cc1ccc(C#N)cc1N[C@H](C)C(N)=O ZINC000050430334 178367856 /nfs/dbraw/zinc/36/78/56/178367856.db2.gz AVZLRMMQHURPGY-MRVPVSSYSA-N 0 0 203.245 1.152 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(N2CCCOCC2)c1 ZINC000061918819 178352332 /nfs/dbraw/zinc/35/23/32/178352332.db2.gz KCZYZQNTSACCOI-UHFFFAOYSA-N 0 0 249.314 1.316 10 30 BDEERN Cc1ccc(C(=O)N(C)CCC#N)cc1N ZINC000019833365 178376264 /nfs/dbraw/zinc/37/62/64/178376264.db2.gz DITCBHUVWUUZNK-UHFFFAOYSA-N 0 0 217.272 1.563 10 30 BDEERN CCC(CC)N(CCO)C(=O)[C@@H](C)C#N ZINC000044826568 168372231 /nfs/dbraw/zinc/37/22/31/168372231.db2.gz LCAVQAXLANJUFI-VIFPVBQESA-N 0 0 212.293 1.156 10 30 BDEERN Cc1ccc(C(=O)N(C)C[C@H](C)/C(N)=N/O)o1 ZINC000042459237 178378186 /nfs/dbraw/zinc/37/81/86/178378186.db2.gz ZGONJGMMZDLRBW-ZETCQYMHSA-N 0 0 239.275 1.043 10 30 BDEERN Cc1ccc(C(=O)N2CCC(=NO)CC2)cc1O ZINC000019476484 178383569 /nfs/dbraw/zinc/38/35/69/178383569.db2.gz FSUBQDPBOCBAOB-UHFFFAOYSA-N 0 0 248.282 1.767 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]12CO[C@H](C)C2 ZINC000401893077 538950317 /nfs/dbraw/zinc/95/03/17/538950317.db2.gz UHPJPFMYNOCREN-ADEWGFFLSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CC[C@@H](C)OC2 ZINC000401826026 538950476 /nfs/dbraw/zinc/95/04/76/538950476.db2.gz BKCQMZUNJLLSLP-JLLWLGSASA-N 0 0 228.288 1.666 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]12CO[C@@H](C)C2 ZINC000401893081 538950502 /nfs/dbraw/zinc/95/05/02/538950502.db2.gz UHPJPFMYNOCREN-MVWJERBFSA-N 0 0 228.288 1.666 10 30 BDEERN Cc1cnc([C@@H](C)Nc2ncncc2C#N)o1 ZINC000393881647 344000670 /nfs/dbraw/zinc/00/06/70/344000670.db2.gz MKCNSBHKRJMJOK-MRVPVSSYSA-N 0 0 229.243 1.240 10 30 BDEERN C#CC(=O)CCN(C(=O)OC(C)(C)C)C1CC1 ZINC000405526948 538959900 /nfs/dbraw/zinc/95/99/00/538959900.db2.gz RSGQCMBDDVUTLF-UHFFFAOYSA-N 0 0 237.299 1.978 10 30 BDEERN C#CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C ZINC000405497934 538959941 /nfs/dbraw/zinc/95/99/41/538959941.db2.gz MEHFBGZHFPAWEH-VHSXEESVSA-N 0 0 237.299 1.692 10 30 BDEERN C#CC(=O)[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C ZINC000405798127 538961322 /nfs/dbraw/zinc/96/13/22/538961322.db2.gz OIIFTISLFOSHEO-UWVGGRQHSA-N 0 0 237.299 1.882 10 30 BDEERN OCCCC#Cc1cc2c(cc1F)NCC2 ZINC000145848352 342763553 /nfs/dbraw/zinc/76/35/53/342763553.db2.gz CRFSSSXBTUSTMJ-UHFFFAOYSA-N 0 0 219.259 1.918 10 30 BDEERN OC[C@@H](CC[C@H]1CO1)COc1ccc(F)cc1 ZINC000145987701 342763759 /nfs/dbraw/zinc/76/37/59/342763759.db2.gz JFFODZPOCQTQPG-MFKMUULPSA-N 0 0 240.274 1.992 10 30 BDEERN CN(Cc1cc(C#N)on1)C(=O)OC(C)(C)C ZINC000147879266 342782784 /nfs/dbraw/zinc/78/27/84/342782784.db2.gz JGLOQSKTVCXQSZ-UHFFFAOYSA-N 0 0 237.259 1.913 10 30 BDEERN C=C[C@@H](NN)c1ccc(Br)o1 ZINC000097753053 342837541 /nfs/dbraw/zinc/83/75/41/342837541.db2.gz PMGUIMMFJFPISG-RXMQYKEDSA-N 0 0 217.066 1.733 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000226583969 342842552 /nfs/dbraw/zinc/84/25/52/342842552.db2.gz XRBMCLVZCHOCKB-APPZFPTMSA-N 0 0 218.260 1.656 10 30 BDEERN C[C@@H]1OCC[C@@]1(C#N)NCc1ccccc1 ZINC000134417264 342840759 /nfs/dbraw/zinc/84/07/59/342840759.db2.gz LEVAOXACCWUFIF-AAEUAGOBSA-N 0 0 216.284 1.847 10 30 BDEERN CCN(c1snc(N)c1C#N)C1CC1 ZINC000233423807 342861062 /nfs/dbraw/zinc/86/10/62/342861062.db2.gz OAQOPMINPBTUBU-UHFFFAOYSA-N 0 0 208.290 1.586 10 30 BDEERN C=C(Br)Cn1ccnc(Cl)c1=O ZINC000165097870 342874789 /nfs/dbraw/zinc/87/47/89/342874789.db2.gz NDJCHAWOMPSVOZ-UHFFFAOYSA-N 0 0 249.495 1.805 10 30 BDEERN CCNC(=NN)c1scc(C)c1Cl ZINC000233640906 342875788 /nfs/dbraw/zinc/87/57/88/342875788.db2.gz GTVPGLHEVYCDHK-UHFFFAOYSA-N 0 0 217.725 1.940 10 30 BDEERN CCOc1ccc([N+](=O)[O-])c(N)c1CC#N ZINC000309158032 342898088 /nfs/dbraw/zinc/89/80/88/342898088.db2.gz VKVGYUASMRTOFM-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN C[C@@H]1CNC[C@@](C#N)(NCc2ccccc2)C1 ZINC000401683528 342902674 /nfs/dbraw/zinc/90/26/74/342902674.db2.gz URPVFVIVZRGGPP-GXTWGEPZSA-N 0 0 229.327 1.668 10 30 BDEERN C#Cc1ccc(CC(C)(C)C(=O)OC)cn1 ZINC000219634195 342918498 /nfs/dbraw/zinc/91/84/98/342918498.db2.gz YVFFSHKNAOZNBB-UHFFFAOYSA-N 0 0 217.268 1.805 10 30 BDEERN COc1cc(C#N)ncc1-n1cnc(C)c1 ZINC000116826852 342938022 /nfs/dbraw/zinc/93/80/22/342938022.db2.gz BQFVIVASGWEARS-UHFFFAOYSA-N 0 0 214.228 1.456 10 30 BDEERN C=C(C)CNc1nc(N)cc(Br)n1 ZINC000167713921 346904404 /nfs/dbraw/zinc/90/44/04/346904404.db2.gz IDNOQOMIRAMNKS-UHFFFAOYSA-N 0 0 243.108 1.809 10 30 BDEERN C[C@H]1CC[N@H+](C)CCN1C(=O)CC(C)(C)C#N ZINC000335905512 136260674 /nfs/dbraw/zinc/26/06/74/136260674.db2.gz NWCCGHKFFMMJQH-NSHDSACASA-N 0 0 237.347 1.479 10 30 BDEERN CS(=O)(=O)OC[C@@H]1C[C@@H]1C(F)(F)F ZINC000306356893 343076425 /nfs/dbraw/zinc/07/64/25/343076425.db2.gz YLDWXYPYOKASRF-WHFBIAKZSA-N 0 0 218.196 1.161 10 30 BDEERN CSCC[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000013588595 343096101 /nfs/dbraw/zinc/09/61/01/343096101.db2.gz AAJVCQPQGWUYMD-QMMMGPOBSA-N 0 0 233.333 1.832 10 30 BDEERN C=C[C@H](COC(=O)OCC)C(C)(C)O ZINC000207480213 343122256 /nfs/dbraw/zinc/12/22/56/343122256.db2.gz LXDZJCUTSDCIIH-MRVPVSSYSA-N 0 0 202.250 1.733 10 30 BDEERN Cc1ccnc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000309186389 136274821 /nfs/dbraw/zinc/27/48/21/136274821.db2.gz OVGDQZGGGYJMGD-NXEZZACHSA-N 0 0 202.261 1.889 10 30 BDEERN N#Cc1nc([N+](=O)[O-])ccc1OC(F)(F)F ZINC000309376124 343345781 /nfs/dbraw/zinc/34/57/81/343345781.db2.gz VFMPQHYEQUQSDR-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN C[C@@H]1CN(C(=O)CC(C)(C)C#N)[C@@H](C)C[N@@H+]1C ZINC000335721305 136345944 /nfs/dbraw/zinc/34/59/44/136345944.db2.gz CCZIUTBKMJEVBT-MNOVXSKESA-N 0 0 237.347 1.477 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCC[C@@H]1CCCO ZINC000052763713 343638748 /nfs/dbraw/zinc/63/87/48/343638748.db2.gz BIRKQHJVBJNLJH-WDEREUQCSA-N 0 0 224.304 1.300 10 30 BDEERN N#Cc1c(N)cccc1OC1CCOCC1 ZINC000114235588 346950946 /nfs/dbraw/zinc/95/09/46/346950946.db2.gz FYIUCCDKAMEQRY-UHFFFAOYSA-N 0 0 218.256 1.698 10 30 BDEERN Cc1nccn1C[C@H]1CCCN1CC#N ZINC000178317519 346952257 /nfs/dbraw/zinc/95/22/57/346952257.db2.gz BAOLUCVLINWISC-LLVKDONJSA-N 0 0 204.277 1.180 10 30 BDEERN CCC1(CC)CCN(C(=O)C/C(N)=N/O)CC1 ZINC000062960550 168455126 /nfs/dbraw/zinc/45/51/26/168455126.db2.gz MCCDGNXJNWLPKN-UHFFFAOYSA-N 0 0 241.335 1.552 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCC(=O)NCC1CC1 ZINC000393168805 343754995 /nfs/dbraw/zinc/75/49/95/343754995.db2.gz NYSFDJLGDARREH-VXGBXAGGSA-N 0 0 235.331 1.185 10 30 BDEERN CCN(C(=O)CC#N)C1CCSCC1 ZINC000409436212 343837877 /nfs/dbraw/zinc/83/78/77/343837877.db2.gz YRMAGIBSOQYPQR-UHFFFAOYSA-N 0 0 212.318 1.644 10 30 BDEERN COC(=O)c1cn(CC#N)nc1C(F)(F)F ZINC000409436790 343841250 /nfs/dbraw/zinc/84/12/50/343841250.db2.gz APIRFDHMAMTLPI-UHFFFAOYSA-N 0 0 233.149 1.212 10 30 BDEERN C#CCn1cc(CO)c(-c2ccccn2)n1 ZINC000409437484 343843798 /nfs/dbraw/zinc/84/37/98/343843798.db2.gz GZYQYNGROPCCDG-UHFFFAOYSA-N 0 0 213.240 1.071 10 30 BDEERN Cc1cccc(N2CCC[C@H](C=O)C2)n1 ZINC000054268860 343883628 /nfs/dbraw/zinc/88/36/28/343883628.db2.gz RRSVLQHCKMBOMH-NSHDSACASA-N 0 0 204.273 1.805 10 30 BDEERN N#CCn1nc(-c2ccccn2)cc1C=O ZINC000409443133 343866042 /nfs/dbraw/zinc/86/60/42/343866042.db2.gz HNORBCAQBSIMTG-UHFFFAOYSA-N 0 0 212.212 1.281 10 30 BDEERN N#CCc1cc(-c2cnccn2)nn1CCF ZINC000409443323 343866726 /nfs/dbraw/zinc/86/67/26/343866726.db2.gz LENOLJCYRBWRCX-UHFFFAOYSA-N 0 0 231.234 1.376 10 30 BDEERN Cc1cccnc1N1CCC(C=O)CC1 ZINC000054268405 343884982 /nfs/dbraw/zinc/88/49/82/343884982.db2.gz LRMLTOOWHRGBIV-UHFFFAOYSA-N 0 0 204.273 1.805 10 30 BDEERN O=CC1CCN(c2ccc(F)cn2)CC1 ZINC000054268550 343885006 /nfs/dbraw/zinc/88/50/06/343885006.db2.gz FNWYZUZRXMISDO-UHFFFAOYSA-N 0 0 208.236 1.636 10 30 BDEERN CCn1c2ccccc2cc([C@H](N)C#N)c1=O ZINC000409444074 343867797 /nfs/dbraw/zinc/86/77/97/343867797.db2.gz ZPAGGDLLQAHTEJ-LLVKDONJSA-N 0 0 227.267 1.545 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000603171675 349881566 /nfs/dbraw/zinc/88/15/66/349881566.db2.gz FKJMKHPLUIGEKF-FOGDFJRCSA-N 0 0 224.304 1.298 10 30 BDEERN C=C[C@@H](C)Nc1cc(Br)nc(N)n1 ZINC000306823411 343891834 /nfs/dbraw/zinc/89/18/34/343891834.db2.gz PYFLKYNAEXFTDH-RXMQYKEDSA-N 0 0 243.108 1.808 10 30 BDEERN Cc1ocnc1CN1CCC[C@@H](C=O)C1 ZINC000128609523 349891993 /nfs/dbraw/zinc/89/19/93/349891993.db2.gz PEWYIEQBCTZWQN-SNVBAGLBSA-N 0 0 208.261 1.394 10 30 BDEERN O=C(C#CBr)NC1CCC1 ZINC000307750057 343960502 /nfs/dbraw/zinc/96/05/02/343960502.db2.gz IPGRHJXKXNVIDS-UHFFFAOYSA-N 0 0 202.051 1.011 10 30 BDEERN C=CC(=O)c1ccc2c(c1)CC(=O)N2C ZINC000071508215 343964419 /nfs/dbraw/zinc/96/44/19/343964419.db2.gz HTAHGXZKKOKLBH-UHFFFAOYSA-N 0 0 201.225 1.574 10 30 BDEERN O=CCSc1nnc2n1CCCCC2 ZINC000043803943 344224992 /nfs/dbraw/zinc/22/49/92/344224992.db2.gz LXMBJDBHKMFBTA-UHFFFAOYSA-N 0 0 211.290 1.296 10 30 BDEERN C[C@@H]1[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)C1(F)F ZINC000408233426 344268346 /nfs/dbraw/zinc/26/83/46/344268346.db2.gz UPEASFRQNIZWRW-BZNPZCIMSA-N 0 0 228.242 1.696 10 30 BDEERN CC[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)O1 ZINC000408244024 344271647 /nfs/dbraw/zinc/27/16/47/344271647.db2.gz CEIRXLLSEUITKQ-WISYIIOYSA-N 0 0 236.315 1.752 10 30 BDEERN CC(C)(C)NC(=O)N[C@H]1CCC[C@H]1C#N ZINC000061889394 133519110 /nfs/dbraw/zinc/51/91/10/133519110.db2.gz SSWYQWIZXCGPSB-IUCAKERBSA-N 0 0 209.293 1.776 10 30 BDEERN CCOC(=O)c1c(C#N)cccc1OC ZINC000238302324 344388762 /nfs/dbraw/zinc/38/87/62/344388762.db2.gz CVTVITQMRQEVHQ-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN C#CC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000139606532 344419200 /nfs/dbraw/zinc/41/92/00/344419200.db2.gz JNSSQWLAEJDPPH-JTQLQIEISA-N 0 0 237.299 1.978 10 30 BDEERN COc1cccc(Cc2cc(C#N)ncn2)c1 ZINC000409436550 344462906 /nfs/dbraw/zinc/46/29/06/344462906.db2.gz HTDJEXVYKZQAQK-UHFFFAOYSA-N 0 0 225.251 1.948 10 30 BDEERN CC(C)(C)OC(=O)[C@@H]1CSCCN1CC#N ZINC000408292747 344466190 /nfs/dbraw/zinc/46/61/90/344466190.db2.gz DTJDFSHGWGKXPC-VIFPVBQESA-N 0 0 242.344 1.269 10 30 BDEERN CC[C@H](OC)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408329233 344507917 /nfs/dbraw/zinc/50/79/17/344507917.db2.gz IKUXKLIRTYGPKJ-AEJSXWLSSA-N 0 0 210.277 1.220 10 30 BDEERN N#Cc1cc(F)c([O-])c([C@H]2CCC[NH2+]2)c1 ZINC000072201914 344508385 /nfs/dbraw/zinc/50/83/85/344508385.db2.gz JDQKNJVYGRWVRV-SNVBAGLBSA-N 0 0 206.220 1.827 10 30 BDEERN Cc1conc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000259672137 344682106 /nfs/dbraw/zinc/68/21/06/344682106.db2.gz AYTXCDMTDYURBR-RKDXNWHRSA-N 0 0 219.244 1.405 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1cscn1 ZINC000260149404 344712271 /nfs/dbraw/zinc/71/22/71/344712271.db2.gz SOTJYLKCAOBNQV-WCBMZHEXSA-N 0 0 235.312 1.494 10 30 BDEERN C#CCCCn1c(C)nc(Cl)cc1=O ZINC000166216920 344802415 /nfs/dbraw/zinc/80/24/15/344802415.db2.gz DNIHCNIVWXRJRS-UHFFFAOYSA-N 0 0 210.664 1.619 10 30 BDEERN CS[C@@H]1CC[C@@H](NC(=O)[C@@H](C)S)C1 ZINC000235121879 344804511 /nfs/dbraw/zinc/80/45/11/344804511.db2.gz XJVRNRYCEBTZCM-BWZBUEFSSA-N 0 0 219.375 1.705 10 30 BDEERN Cc1occc1S[C@H](C)/C(N)=N/O ZINC000235230327 344850352 /nfs/dbraw/zinc/85/03/52/344850352.db2.gz YRAFHMNQOAVQAT-ZCFIWIBFSA-N 0 0 200.263 1.815 10 30 BDEERN C#CCN(C)c1cc(CO)c(Cl)cn1 ZINC000166499576 344908710 /nfs/dbraw/zinc/90/87/10/344908710.db2.gz FYAXWHKTGSRBTK-UHFFFAOYSA-N 0 0 210.664 1.297 10 30 BDEERN O=C1NCc2ccc(C#CCCCO)cc21 ZINC000166536410 344922290 /nfs/dbraw/zinc/92/22/90/344922290.db2.gz JBUNDTHGDXLXDG-UHFFFAOYSA-N 0 0 215.252 1.054 10 30 BDEERN CCOC(=O)c1ccnc(C#N)c1Cl ZINC000307112717 344930646 /nfs/dbraw/zinc/93/06/46/344930646.db2.gz QLGGYRHLJDPQIW-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN COC(=O)CNc1cc(C)ccc1C#N ZINC000051578753 349921635 /nfs/dbraw/zinc/92/16/35/349921635.db2.gz KGUQKJYCBZBBIV-UHFFFAOYSA-N 0 0 204.229 1.452 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(C)C(C)(C)OC ZINC000301024502 537878263 /nfs/dbraw/zinc/87/82/63/537878263.db2.gz RHAPBAZQNPNTPV-RYUDHWBXSA-N 0 0 230.304 1.912 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]1(C)C(C)(C)OC ZINC000301024501 537878758 /nfs/dbraw/zinc/87/87/58/537878758.db2.gz RHAPBAZQNPNTPV-NWDGAFQWSA-N 0 0 230.304 1.912 10 30 BDEERN C[C@@H](NC(=O)[C@H](C)S)C1CCCC1 ZINC000235560999 344943755 /nfs/dbraw/zinc/94/37/55/344943755.db2.gz FKFCGWMFTHYHIR-SFYZADRCSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@@](O)(C=O)Cc1c(F)cccc1F ZINC000166636259 344947997 /nfs/dbraw/zinc/94/79/97/344947997.db2.gz RNGPGWPEJNQSHS-JTQLQIEISA-N 0 0 200.184 1.457 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)c(F)n1 ZINC000238589173 345083781 /nfs/dbraw/zinc/08/37/81/345083781.db2.gz VBALAHDSHKYARS-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN COC(=O)[C@@H]1CCN(CC2(C#N)CC2)C[C@H]1C ZINC000408310227 345110985 /nfs/dbraw/zinc/11/09/85/345110985.db2.gz QVSFOHUUKJSVBA-GHMZBOCLSA-N 0 0 236.315 1.421 10 30 BDEERN N#CCc1nccc(OC(F)(F)F)c1C#N ZINC000390222109 345295988 /nfs/dbraw/zinc/29/59/88/345295988.db2.gz ZJDARGUSUMVWOP-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C#C[C@@H](NN)c1cc(F)ccc1Br ZINC000158125991 345300833 /nfs/dbraw/zinc/30/08/33/345300833.db2.gz GVIHFMAISRDYCA-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN CC(C)(C)N=C(NC#N)NCCc1ccccn1 ZINC000032130999 345724793 /nfs/dbraw/zinc/72/47/93/345724793.db2.gz XHAQCRIDOWMWOD-UHFFFAOYSA-N 0 0 245.330 1.439 10 30 BDEERN C[C@H](O)CNc1c(Cl)nsc1C#N ZINC000307551237 345813306 /nfs/dbraw/zinc/81/33/06/345813306.db2.gz PKMWQIVUANDKQJ-BYPYZUCNSA-N 0 0 217.681 1.461 10 30 BDEERN O[C@@H]1CC[C@]2(COCc3ccccc3)O[C@H]12 ZINC000034181610 345818985 /nfs/dbraw/zinc/81/89/85/345818985.db2.gz NKRJCEYKGGHRMM-JHJVBQTASA-N 0 0 220.268 1.496 10 30 BDEERN C#CCN(Cc1cncnc1)C(=O)OCC ZINC000163322966 345763389 /nfs/dbraw/zinc/76/33/89/345763389.db2.gz GXGPZXYYVIFWCW-UHFFFAOYSA-N 0 0 219.244 1.068 10 30 BDEERN C/C(=N/C#N)N[C@H]1COCO[C@H]1c1ccccc1 ZINC000034279478 345820864 /nfs/dbraw/zinc/82/08/64/345820864.db2.gz VHDZCBSHYLUHGA-STQMWFEESA-N 0 0 245.282 1.590 10 30 BDEERN CCOC(=O)C(=NOCc1ccccc1)C(C)=O ZINC000257351112 345773777 /nfs/dbraw/zinc/77/37/77/345773777.db2.gz CEADWDFQIWMXQB-UHFFFAOYSA-N 0 0 249.266 1.711 10 30 BDEERN C/C(C=NO)=C1/C(=O)Nc2ncccc21 ZINC000257353530 345774358 /nfs/dbraw/zinc/77/43/58/345774358.db2.gz RSKIIKXKBLVIDY-OYMLTPMBSA-N 0 0 203.201 1.267 10 30 BDEERN C=C[C@@H](COC(=O)OCC)C(C)(C)O ZINC000218803017 345855258 /nfs/dbraw/zinc/85/52/58/345855258.db2.gz LXDZJCUTSDCIIH-QMMMGPOBSA-N 0 0 202.250 1.733 10 30 BDEERN C#Cc1ccc2c(CO)cc(=O)oc2c1 ZINC000220883551 345862353 /nfs/dbraw/zinc/86/23/53/345862353.db2.gz YCIKUBKEJOERKK-UHFFFAOYSA-N 0 0 200.193 1.267 10 30 BDEERN CSC(=NCc1ccc2c(c1)OCO2)NC#N ZINC000142224811 345862442 /nfs/dbraw/zinc/86/24/42/345862442.db2.gz RWNDUDOSOLYGRD-UHFFFAOYSA-N 0 0 249.295 1.705 10 30 BDEERN C=C(Cc1cccc(C(=O)OC)c1)C(=O)OC ZINC000034542829 345831088 /nfs/dbraw/zinc/83/10/88/345831088.db2.gz WCXHSMTXBPZBIL-UHFFFAOYSA-N 0 0 234.251 1.745 10 30 BDEERN C=C[C@@H](OCc1ccccc1)[C@H](O)CO ZINC000034543803 345831559 /nfs/dbraw/zinc/83/15/59/345831559.db2.gz CWOHOIQUPDWUQC-VXGBXAGGSA-N 0 0 208.257 1.111 10 30 BDEERN Cc1ccnn1C[C@H](C#N)C(F)(F)F ZINC000235788335 345869978 /nfs/dbraw/zinc/86/99/78/345869978.db2.gz ZIFZVNWALZLIBG-ZETCQYMHSA-N 0 0 203.167 1.894 10 30 BDEERN CC[C@H]1CC[C@@H](C)N1S(=O)(=O)CC#N ZINC000136161404 345948409 /nfs/dbraw/zinc/94/84/09/345948409.db2.gz BYARQQZNNCEOQH-BDAKNGLRSA-N 0 0 216.306 1.103 10 30 BDEERN CCOc1cc(C)nc2c1/C(=N/OC)CO2 ZINC000146603452 345979757 /nfs/dbraw/zinc/97/97/57/345979757.db2.gz WBHFYHMMBJXSHP-MDWZMJQESA-N 0 0 222.244 1.532 10 30 BDEERN CCc1ccc(-c2nc[nH]c(=O)c2C#N)cc1 ZINC000034146462 346209090 /nfs/dbraw/zinc/20/90/90/346209090.db2.gz PVZVAWHICKMNNN-UHFFFAOYSA-N 0 0 225.251 1.871 10 30 BDEERN CC(=O)[C@H](C)N(C)c1cccc(C#N)c1 ZINC000061954395 346183240 /nfs/dbraw/zinc/18/32/40/346183240.db2.gz MZCYLQOPLXRDFS-VIFPVBQESA-N 0 0 202.257 1.972 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12C[C@@H](OC)C21CCC1 ZINC000308347716 537955107 /nfs/dbraw/zinc/95/51/07/537955107.db2.gz XXXWLJAKRAHWDA-PTRXPTGYSA-N 0 0 226.272 1.276 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC[C@@H](O)C(F)(F)F ZINC000236566004 346251337 /nfs/dbraw/zinc/25/13/37/346251337.db2.gz GPNFUQTXMSRXEL-DJLDLDEBSA-N 0 0 236.237 1.582 10 30 BDEERN Cc1cccc(CCNC(=O)[C@@H](C)/C(N)=N/O)c1 ZINC000051671528 179057458 /nfs/dbraw/zinc/05/74/58/179057458.db2.gz ZSOZDZYWKNHVGX-JTQLQIEISA-N 0 0 249.314 1.036 10 30 BDEERN COc1ccc(C)c(NC(=O)CS)c1 ZINC000148719265 346418117 /nfs/dbraw/zinc/41/81/17/346418117.db2.gz KXEOILKELYGSOO-UHFFFAOYSA-N 0 0 211.286 1.872 10 30 BDEERN N#Cc1nccnc1-n1cc(Cl)cn1 ZINC000054379514 346436566 /nfs/dbraw/zinc/43/65/66/346436566.db2.gz FADGIXGJPGPJJR-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN C[C@H]1CCN(c2cnccc2C#N)C[C@H]1O ZINC000299891480 347150394 /nfs/dbraw/zinc/15/03/94/347150394.db2.gz UQQYMPMDVJLFOH-JOYOIKCWSA-N 0 0 217.272 1.160 10 30 BDEERN N#C[C@@H](c1ccccc1)C1(O)CCOCC1 ZINC000118825304 347365713 /nfs/dbraw/zinc/36/57/13/347365713.db2.gz LGZLTHRJVZDFRY-LBPRGKRZSA-N 0 0 217.268 1.835 10 30 BDEERN C[C@H](C#N)CN(C)[C@H]1CCCCCC1=O ZINC000251063860 362835493 /nfs/dbraw/zinc/83/54/93/362835493.db2.gz CUJQXCSPFGCEIR-MNOVXSKESA-N 0 0 208.305 1.980 10 30 BDEERN N#Cc1cncc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000591458320 347665110 /nfs/dbraw/zinc/66/51/10/347665110.db2.gz LAMQBUDBJZXQBG-WPRPVWTQSA-N 0 0 218.260 1.064 10 30 BDEERN Cc1ccccc1CS(=O)(=O)CC#N ZINC000054964241 179287116 /nfs/dbraw/zinc/28/71/16/179287116.db2.gz CEECVEYLQFUVFM-UHFFFAOYSA-N 0 0 209.270 1.433 10 30 BDEERN CC(C)(C)OC(=O)COc1ccc(N)cc1C#N ZINC000200139720 347798351 /nfs/dbraw/zinc/79/83/51/347798351.db2.gz WQWNDVRXRPFRJM-UHFFFAOYSA-N 0 0 248.282 1.861 10 30 BDEERN CC(C)(S)[C@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616569846 347850407 /nfs/dbraw/zinc/85/04/07/347850407.db2.gz YDTOKUGPXXZGEF-ZCFIWIBFSA-N 0 0 216.262 1.081 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 ZINC000593107925 347859982 /nfs/dbraw/zinc/85/99/82/347859982.db2.gz QQPRAXWHLGWQOX-CHWFTXMASA-N 0 0 204.273 1.617 10 30 BDEERN Cc1ccccc1[C@H](C#N)N1CCOCC1 ZINC000019934101 179332643 /nfs/dbraw/zinc/33/26/43/179332643.db2.gz MRXYQESIWWAPKJ-ZDUSSCGKSA-N 0 0 216.284 1.892 10 30 BDEERN C[C@H](C#N)NC(=O)c1cnccc1C(F)(F)F ZINC000594002346 347983211 /nfs/dbraw/zinc/98/32/11/347983211.db2.gz RKZICCRCSSOJEB-ZCFIWIBFSA-N 0 0 243.188 1.742 10 30 BDEERN C=CCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177606675 187390866 /nfs/dbraw/zinc/39/08/66/187390866.db2.gz ABEHIAKMWRQDGJ-VIFPVBQESA-N 0 0 220.276 1.195 10 30 BDEERN CC(C)N1CC[C@H](N[C@H]2CCCC[C@H]2C#N)C1=O ZINC000595696190 348306149 /nfs/dbraw/zinc/30/61/49/348306149.db2.gz AHUNMKSZFGSBBG-AVGNSLFASA-N 0 0 249.358 1.668 10 30 BDEERN Cc1ccnc(NC2CC(CO)C2)c1C#N ZINC000596567601 348580877 /nfs/dbraw/zinc/58/08/77/348580877.db2.gz JWUWQOBQNULNBQ-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN CN1C[C@@H](CNc2ccc(C#N)cc2F)CC1=O ZINC000596490137 348559933 /nfs/dbraw/zinc/55/99/33/348559933.db2.gz FUXIZXZTSKEATD-SNVBAGLBSA-N 0 0 247.273 1.588 10 30 BDEERN CCC(C#N)(CC)C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401882845 348569611 /nfs/dbraw/zinc/56/96/11/348569611.db2.gz CNLLUTJACYHGDV-MNOVXSKESA-N 0 0 238.331 1.546 10 30 BDEERN CSCC(=O)N[C@H]1CCCC[C@@H]1C#N ZINC000598074901 348878472 /nfs/dbraw/zinc/87/84/72/348878472.db2.gz AYIRFLLVLTWGPX-BDAKNGLRSA-N 0 0 212.318 1.548 10 30 BDEERN C/C(=N\[O-])C(=O)CCCCCC[NH+](C)C ZINC000020159977 187418910 /nfs/dbraw/zinc/41/89/10/187418910.db2.gz STOIIUDOPPAJHU-ZRDIBKRKSA-N 0 0 214.309 1.918 10 30 BDEERN N#Cc1cccc(C[NH2+][C@@H]2C[C@H]2CO)c1 ZINC000308901254 349056319 /nfs/dbraw/zinc/05/63/19/349056319.db2.gz BXRPFTCITBKQTA-NWDGAFQWSA-N 0 0 202.257 1.029 10 30 BDEERN N#CCCN(c1ncc(N)cc1C#N)C1CC1 ZINC000042531295 187430993 /nfs/dbraw/zinc/43/09/93/187430993.db2.gz TXSRZXVKBJTXJW-UHFFFAOYSA-N 0 0 227.271 1.418 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@@H](C)C(F)(F)F ZINC000599186080 349113367 /nfs/dbraw/zinc/11/33/67/349113367.db2.gz SYPZIYFQBYGKIM-PHDIDXHHSA-N 0 0 208.183 1.603 10 30 BDEERN O[C@@H]1COC[C@H]1C#CCc1ccccc1 ZINC000616581509 349264269 /nfs/dbraw/zinc/26/42/69/349264269.db2.gz WGVJFZQDNNZWSR-CHWSQXEVSA-N 0 0 202.253 1.240 10 30 BDEERN C[C@@H]1C[C@H](O)CCN1C(=O)c1ccc(C#N)cc1 ZINC000601720759 349334585 /nfs/dbraw/zinc/33/45/85/349334585.db2.gz LOGBRNAEWRJOOC-ZWNOBZJWSA-N 0 0 244.294 1.544 10 30 BDEERN C[C@H](CO)CNC(=O)C1(C#N)CCCCC1 ZINC000086632459 190998067 /nfs/dbraw/zinc/99/80/67/190998067.db2.gz LIASBBGQQZNDGQ-JTQLQIEISA-N 0 0 224.304 1.205 10 30 BDEERN Cc1nc2ccccc2n1CCC/C(N)=N/O ZINC000019486230 180103299 /nfs/dbraw/zinc/10/32/99/180103299.db2.gz AISSKHOLEAWMCE-UHFFFAOYSA-N 0 0 232.287 1.871 10 30 BDEERN Cc1nc2sc(C3CC3)nn2c1C#N ZINC000062395532 180117006 /nfs/dbraw/zinc/11/70/06/180117006.db2.gz KJYFTTQIHJYDED-UHFFFAOYSA-N 0 0 204.258 1.848 10 30 BDEERN Cc1nc2sccn2c1CNCCC#N ZINC000037240197 180117791 /nfs/dbraw/zinc/11/77/91/180117791.db2.gz QRURLJLVLJLDOJ-UHFFFAOYSA-N 0 0 220.301 1.708 10 30 BDEERN Cc1ncc2c(ccn(CCS)c2=O)n1 ZINC000072416342 180176362 /nfs/dbraw/zinc/17/63/62/180176362.db2.gz MAELJRBJVNMVKW-UHFFFAOYSA-N 0 0 221.285 1.030 10 30 BDEERN Cc1ncc(N)cc1C(=O)N(CCC#N)C(C)C ZINC000038095210 180164353 /nfs/dbraw/zinc/16/43/53/180164353.db2.gz GOEXRTRRJRCFNO-UHFFFAOYSA-N 0 0 246.314 1.737 10 30 BDEERN Cc1nccc(CNCc2ccc(C#N)cc2)n1 ZINC000037997865 180190002 /nfs/dbraw/zinc/19/00/02/180190002.db2.gz FLUBYJSYPOVZRZ-UHFFFAOYSA-N 0 0 238.294 1.947 10 30 BDEERN CC(C)(C)OC(=O)N1CC([C@H]2C[C@@H]2C=O)C1 ZINC000217743579 350236405 /nfs/dbraw/zinc/23/64/05/350236405.db2.gz YQYJEADAKMEMTI-SCZZXKLOSA-N 0 0 225.288 1.688 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C2CC2)c1CO ZINC000042547567 180353611 /nfs/dbraw/zinc/35/36/11/180353611.db2.gz WTXYIGPQORUXBL-UHFFFAOYSA-N 0 0 234.303 1.103 10 30 BDEERN Cc1nn(C)c(NCC2CCOCC2)c1C#N ZINC000104428296 180357913 /nfs/dbraw/zinc/35/79/13/180357913.db2.gz XABXLCUKPVPLCU-UHFFFAOYSA-N 0 0 234.303 1.439 10 30 BDEERN C=CCn1c(-c2cccnc2)cc(=O)[nH]c1=O ZINC000409437129 350480317 /nfs/dbraw/zinc/48/03/17/350480317.db2.gz CJEZJPHNMLKKPF-UHFFFAOYSA-N 0 0 229.239 1.197 10 30 BDEERN N#CCn1cc(CO)c(-c2cccs2)n1 ZINC000409437385 350481177 /nfs/dbraw/zinc/48/11/77/350481177.db2.gz GOBTWDJNSMXVJT-UHFFFAOYSA-N 0 0 219.269 1.627 10 30 BDEERN O=[S@@](C[C@H]1CO1)c1ccc2c(c1)CCC2 ZINC000228457232 350543262 /nfs/dbraw/zinc/54/32/62/350543262.db2.gz FMCSXDKROQOUGD-ABAIWWIYSA-N 0 0 222.309 1.682 10 30 BDEERN Cn1cncc1CN[C@@H]1CCCC[C@H]1C#N ZINC000388392565 350582899 /nfs/dbraw/zinc/58/28/99/350582899.db2.gz DEXLMFDBTNGZHY-CMPLNLGQSA-N 0 0 218.304 1.592 10 30 BDEERN CC(F)(F)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000306683525 350841375 /nfs/dbraw/zinc/84/13/75/350841375.db2.gz WCRBNFNHOQLTRH-BQBZGAKWSA-N 0 0 202.204 1.450 10 30 BDEERN O=C([O-])C[N@@H+]1CC[C@]2(CC[C@H](CS)C2)C1 ZINC000247397684 350846678 /nfs/dbraw/zinc/84/66/78/350846678.db2.gz MPOUISGKMUMWAQ-ONGXEEELSA-N 0 0 229.345 1.493 10 30 BDEERN O=C(C1=COCC1)[C@H](O)C1CCCCC1 ZINC000306723903 350891324 /nfs/dbraw/zinc/89/13/24/350891324.db2.gz HUKQRLXDDVQVID-LLVKDONJSA-N 0 0 210.273 1.801 10 30 BDEERN C=C(CS)CN1C(=O)CCSC1=O ZINC000231635590 350984914 /nfs/dbraw/zinc/98/49/14/350984914.db2.gz OCXFEJDUSQRBCK-UHFFFAOYSA-N 0 0 217.315 1.558 10 30 BDEERN N#C[C@H](CO)c1ncnc2sccc21 ZINC000063064233 351046609 /nfs/dbraw/zinc/04/66/09/351046609.db2.gz YVZNPNUHSAGDNQ-ZCFIWIBFSA-N 0 0 205.242 1.291 10 30 BDEERN N#C[C@@H](CO)c1nc2ccccc2s1 ZINC000063064388 351046661 /nfs/dbraw/zinc/04/66/61/351046661.db2.gz KCFATLORRCFPHX-ZETCQYMHSA-N 0 0 204.254 1.896 10 30 BDEERN C=C(Br)CN[S@@](=O)CC ZINC000306805729 351056888 /nfs/dbraw/zinc/05/68/88/351056888.db2.gz IEJIOCNIEVQJNS-VIFPVBQESA-N 0 0 212.112 1.168 10 30 BDEERN C[S@@](=O)NC1(C#N)CCCCCC1 ZINC000306810266 351064134 /nfs/dbraw/zinc/06/41/34/351064134.db2.gz UCNZZFJCJQSBFK-CYBMUJFWSA-N 0 0 200.307 1.486 10 30 BDEERN Cc1sc(C(=O)N(C)CCC#N)cc1N ZINC000040301781 180556863 /nfs/dbraw/zinc/55/68/63/180556863.db2.gz AQJGRRBOMKQYLS-UHFFFAOYSA-N 0 0 223.301 1.624 10 30 BDEERN C[C@H](C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000336714634 351104518 /nfs/dbraw/zinc/10/45/18/351104518.db2.gz PFACNASKCXMAGY-MWLCHTKSSA-N 0 0 232.287 1.243 10 30 BDEERN C[C@H](C#N)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000336714631 351104531 /nfs/dbraw/zinc/10/45/31/351104531.db2.gz PFACNASKCXMAGY-KOLCDFICSA-N 0 0 232.287 1.243 10 30 BDEERN CC(=O)N1CCOC[C@H]1c1cccc(C#N)c1 ZINC000616642126 351152836 /nfs/dbraw/zinc/15/28/36/351152836.db2.gz FDUPXZSPUUUEKJ-ZDUSSCGKSA-N 0 0 230.267 1.478 10 30 BDEERN N#Cc1ccccc1[C@@H]1COCCN1C(N)=O ZINC000616642463 351153287 /nfs/dbraw/zinc/15/32/87/351153287.db2.gz LYYIQEQBZIWZMC-NSHDSACASA-N 0 0 231.255 1.010 10 30 BDEERN N#Cc1ccc([C@@H]2COCCCN2C(N)=O)cc1 ZINC000616649338 351177654 /nfs/dbraw/zinc/17/76/54/351177654.db2.gz VLRRJQZVXGMZPT-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN CN1CCCOC[C@H]1c1ccccc1C#N ZINC000616649630 351179083 /nfs/dbraw/zinc/17/90/83/351179083.db2.gz OELRLEBGMNLWGZ-ZDUSSCGKSA-N 0 0 216.284 1.951 10 30 BDEERN CCc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)n(C)n1 ZINC000090126275 363013855 /nfs/dbraw/zinc/01/38/55/363013855.db2.gz WEDPTGBIGWCIAC-MWLCHTKSSA-N 0 0 246.314 1.405 10 30 BDEERN CC(=O)N1CCNC[C@@H]1c1cccc(C#N)c1 ZINC000616636641 351128341 /nfs/dbraw/zinc/12/83/41/351128341.db2.gz MWWCCEKCUMSUFD-CYBMUJFWSA-N 0 0 229.283 1.051 10 30 BDEERN C=C[C@H](C)Nc1cc(Br)nc(N)n1 ZINC000306823412 351130752 /nfs/dbraw/zinc/13/07/52/351130752.db2.gz PYFLKYNAEXFTDH-YFKPBYRVSA-N 0 0 243.108 1.808 10 30 BDEERN C[C@@H](CC#N)N(C)c1cc(Cl)ncn1 ZINC000063097741 351140470 /nfs/dbraw/zinc/14/04/70/351140470.db2.gz YWDFHLZXJUQSRM-ZETCQYMHSA-N 0 0 210.668 1.868 10 30 BDEERN CC(=O)N1CCNC[C@H]1c1cccc(C#N)c1 ZINC000616638897 351142087 /nfs/dbraw/zinc/14/20/87/351142087.db2.gz MWWCCEKCUMSUFD-ZDUSSCGKSA-N 0 0 229.283 1.051 10 30 BDEERN C=C(Cl)CNc1nc2ccccn2n1 ZINC000168020966 351261441 /nfs/dbraw/zinc/26/14/41/351261441.db2.gz PXVXIXRTSVVSPV-UHFFFAOYSA-N 0 0 208.652 1.894 10 30 BDEERN O=C1c2ccsc2CCN1CC[C@H]1CO1 ZINC000306901928 351316355 /nfs/dbraw/zinc/31/63/55/351316355.db2.gz HKQXMCREAYAHPR-QMMMGPOBSA-N 0 0 223.297 1.535 10 30 BDEERN N#Cc1ccc(NN)c(F)c1Br ZINC000231842923 351405659 /nfs/dbraw/zinc/40/56/59/351405659.db2.gz MXZWDDGVBYQRGA-UHFFFAOYSA-N 0 0 230.040 1.745 10 30 BDEERN C[C@@H](Nc1ccsc1Cl)/C(N)=N/O ZINC000306977225 351396392 /nfs/dbraw/zinc/39/63/92/351396392.db2.gz AQKFONJHKIDLGH-SCSAIBSYSA-N 0 0 219.697 1.948 10 30 BDEERN CC(C)[C@H](C)NC(=O)c1cc(C#N)c[nH]1 ZINC000175097404 187477695 /nfs/dbraw/zinc/47/76/95/187477695.db2.gz YIACCCVNTNZRFK-QMMMGPOBSA-N 0 0 205.261 1.661 10 30 BDEERN C=C[C@H](NN)c1coc(Br)c1 ZINC000307033572 351433333 /nfs/dbraw/zinc/43/33/33/351433333.db2.gz LXDMJBUVTKHUNL-LURJTMIESA-N 0 0 217.066 1.733 10 30 BDEERN O=C(CS)NC[C@H]1CCCC1(F)F ZINC000307006507 351415306 /nfs/dbraw/zinc/41/53/06/351415306.db2.gz GBYVAQGKGWBTFM-ZCFIWIBFSA-N 0 0 209.261 1.468 10 30 BDEERN Cn1ncnc1C(=O)C=C1CCCCC1 ZINC000307022024 351426357 /nfs/dbraw/zinc/42/63/57/351426357.db2.gz BZAOIFAHJLPFMZ-UHFFFAOYSA-N 0 0 205.261 1.888 10 30 BDEERN CNC(=NN)c1cc(Br)oc1C ZINC000307164381 351529647 /nfs/dbraw/zinc/52/96/47/351529647.db2.gz JTLIHGNSOFNWKE-UHFFFAOYSA-N 0 0 232.081 1.190 10 30 BDEERN COc1cc(Br)c(O)c(/C=N/N)c1 ZINC000307259461 351797492 /nfs/dbraw/zinc/79/74/92/351797492.db2.gz GHYLUXZEJYNHPP-NYYWCZLTSA-N 0 0 245.076 1.456 10 30 BDEERN CC(C)(CS)C[N@@H+]1CCN2CC[C@H]1C2 ZINC000307264569 351812187 /nfs/dbraw/zinc/81/21/87/351812187.db2.gz CFKYOWPMUJSLGV-JTQLQIEISA-N 0 0 214.378 1.332 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]1(C)[C@H](C)OC ZINC000252935763 538103755 /nfs/dbraw/zinc/10/37/55/538103755.db2.gz FPMUEGXJWTYYCS-ZMLRMANQSA-N 0 0 230.304 1.912 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(C)[C@H](C)OC ZINC000252939200 538103642 /nfs/dbraw/zinc/10/36/42/538103642.db2.gz HZTUQTLSAJUECV-GDPRMGEGSA-N 0 0 216.277 1.522 10 30 BDEERN CC#CC[C@@H](O)c1c(Br)nnn1C ZINC000307562708 352650692 /nfs/dbraw/zinc/65/06/92/352650692.db2.gz WBGOGKKXPITACH-ZCFIWIBFSA-N 0 0 244.092 1.024 10 30 BDEERN N#CCc1c(Br)cncc1[N+](=O)[O-] ZINC000232477215 352740586 /nfs/dbraw/zinc/74/05/86/352740586.db2.gz APRGBRYCEDGGFV-UHFFFAOYSA-N 0 0 242.032 1.818 10 30 BDEERN O=C(NO)C(=O)c1ccc(Br)cc1 ZINC000307677782 352755099 /nfs/dbraw/zinc/75/50/99/352755099.db2.gz JJDMOOHRFPCAGJ-UHFFFAOYSA-N 0 0 244.044 1.137 10 30 BDEERN C[C@@H]1Cc2ncn(C[C@@H]3CO3)c2C[C@H]1C ZINC000306264639 353001383 /nfs/dbraw/zinc/00/13/83/353001383.db2.gz ARJTVJQZSSLGIR-OPRDCNLKSA-N 0 0 206.289 1.653 10 30 BDEERN CC[C@@H](C)[C@@H](COS(C)(=O)=O)OC ZINC000307254081 353063828 /nfs/dbraw/zinc/06/38/28/353063828.db2.gz WUMIAXIYHSMHRU-HTQZYQBOSA-N 0 0 210.295 1.024 10 30 BDEERN CN(O)C(=O)c1ccc(Br)c(N)c1 ZINC000307366675 353070902 /nfs/dbraw/zinc/07/09/02/353070902.db2.gz MEPCLKWSLPAINX-UHFFFAOYSA-N 0 0 245.076 1.493 10 30 BDEERN CCCn1ccnc1[C@H]1CC(=O)C=CO1 ZINC000307116020 353056079 /nfs/dbraw/zinc/05/60/79/353056079.db2.gz XBKAHRYKTFBCKE-SNVBAGLBSA-N 0 0 206.245 1.837 10 30 BDEERN CCN1CCO[C@H](CNc2cccnc2C#N)C1 ZINC000160039144 353111527 /nfs/dbraw/zinc/11/15/27/353111527.db2.gz RSLUVROGFBULHQ-LLVKDONJSA-N 0 0 246.314 1.086 10 30 BDEERN CC#CCNc1ncnc(Cl)c1OC ZINC000229322600 353120464 /nfs/dbraw/zinc/12/04/64/353120464.db2.gz USOJPBFLAKKJAJ-UHFFFAOYSA-N 0 0 211.652 1.574 10 30 BDEERN CC#CCNc1nc(Cl)ncc1[N+](=O)[O-] ZINC000229322851 353120467 /nfs/dbraw/zinc/12/04/67/353120467.db2.gz LMUHHAMQVIBSEL-UHFFFAOYSA-N 0 0 226.623 1.473 10 30 BDEERN C=C[C@]1(C2=[NH+]CCN2)COc2ccccc2O1 ZINC000026002705 188059822 /nfs/dbraw/zinc/05/98/22/188059822.db2.gz UASOMNFQPGGPNL-CYBMUJFWSA-N 0 0 230.267 1.384 10 30 BDEERN CCOC(=O)C[C@H](C)N(C)c1ccc(C#N)nn1 ZINC000302175050 188059915 /nfs/dbraw/zinc/05/99/15/188059915.db2.gz QPAILSKSSBIRMQ-VIFPVBQESA-N 0 0 248.286 1.126 10 30 BDEERN C=CC[C@@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000026717574 188110307 /nfs/dbraw/zinc/11/03/07/188110307.db2.gz IICOICPEPREAMF-CYBMUJFWSA-N 0 0 246.310 1.384 10 30 BDEERN CC(C)=C[C@H](C#N)NC(=O)c1cncnc1 ZINC000089224040 188144618 /nfs/dbraw/zinc/14/46/18/188144618.db2.gz RFSJOVUOVAJSDZ-SNVBAGLBSA-N 0 0 216.244 1.065 10 30 BDEERN CC(C)NC(=O)[C@H](C#N)Cc1ccccc1 ZINC000044808727 188123975 /nfs/dbraw/zinc/12/39/75/188123975.db2.gz YAFPSUZXMMDPGP-LBPRGKRZSA-N 0 0 216.284 1.893 10 30 BDEERN N/C(=N/O)C1(C(=O)NC2CCCC2)CCCC1 ZINC000044783412 188124030 /nfs/dbraw/zinc/12/40/30/188124030.db2.gz YISVMQZTWPIRCZ-UHFFFAOYSA-N 0 0 239.319 1.352 10 30 BDEERN Cc1cc(C)c(C#N)c(N(CC(N)=O)C(C)C)n1 ZINC000048322066 188124928 /nfs/dbraw/zinc/12/49/28/188124928.db2.gz PWPFRCYUPLYIKS-UHFFFAOYSA-N 0 0 246.314 1.270 10 30 BDEERN N#CCCCCOC(=O)COc1ccc(N)cc1 ZINC000049579274 188125695 /nfs/dbraw/zinc/12/56/95/188125695.db2.gz UNSVLTDCUAXATD-UHFFFAOYSA-N 0 0 248.282 1.885 10 30 BDEERN CC(C)(C)OC(=O)C(CS)CS ZINC000071373257 188130468 /nfs/dbraw/zinc/13/04/68/188130468.db2.gz OPRBFIYSXNWLHB-UHFFFAOYSA-N 0 0 208.348 1.804 10 30 BDEERN N#CCc1ccc(OCCO[C@H]2CCOC2)cc1 ZINC000104110618 188150913 /nfs/dbraw/zinc/15/09/13/188150913.db2.gz KBDXVWXFVRKANT-AWEZNQCLSA-N 0 0 247.294 1.937 10 30 BDEERN C/C(=N\O)c1ccc(C)cc1OC[C@@H](C)O ZINC000104346703 188151321 /nfs/dbraw/zinc/15/13/21/188151321.db2.gz SBWVFQQILHUURC-YPJZTRPGSA-N 0 0 223.272 1.953 10 30 BDEERN Cc1ccc(C(=O)NC(C)(C)C=O)cc1 ZINC000039594528 188161435 /nfs/dbraw/zinc/16/14/35/188161435.db2.gz RXAGELBKODADTH-UHFFFAOYSA-N 0 0 205.257 1.702 10 30 BDEERN C=C(C(=O)OCC)C(=O)c1ccccc1 ZINC000008689916 188161577 /nfs/dbraw/zinc/16/15/77/188161577.db2.gz LJYCJYJAOWYANE-UHFFFAOYSA-N 0 0 204.225 1.989 10 30 BDEERN CN(C)c1ccc(OC2CC2)c(C#N)n1 ZINC000095736428 188146538 /nfs/dbraw/zinc/14/65/38/188146538.db2.gz YEBUHUSZTFWOHL-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN CC(C)C1=CC=N[C@@H](C=O)[C@@H]1OC1CC1 ZINC000095713051 188146943 /nfs/dbraw/zinc/14/69/43/188146943.db2.gz CWULNFLZMFBYAY-NWDGAFQWSA-N 0 0 207.273 1.768 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CCN[C@@H](C#N)C1 ZINC000096102538 188148047 /nfs/dbraw/zinc/14/80/47/188148047.db2.gz PYXOJLZQAZSKFM-DTWKUNHWSA-N 0 0 225.292 1.155 10 30 BDEERN COc1ncc(C#N)c(C(F)(F)F)n1 ZINC000083284357 188178348 /nfs/dbraw/zinc/17/83/48/188178348.db2.gz CNEWCEPEDPHJMJ-UHFFFAOYSA-N 0 0 203.123 1.376 10 30 BDEERN Cc1cccc(C#Cc2cncc(CO)c2)n1 ZINC000039110638 188178545 /nfs/dbraw/zinc/17/85/45/188178545.db2.gz QLPHWNYOTXEICS-UHFFFAOYSA-N 0 0 224.263 1.677 10 30 BDEERN Cc1nc(N)sc1C(=O)NCCCC#N ZINC000055176332 188178833 /nfs/dbraw/zinc/17/88/33/188178833.db2.gz PUZURQGOLKIIDH-UHFFFAOYSA-N 0 0 224.289 1.067 10 30 BDEERN C=C[C@@](C)(O)CCC[C@H](C)C(=O)OC ZINC000021987966 188179224 /nfs/dbraw/zinc/17/92/24/188179224.db2.gz XBWMHQQKGMBTSX-GXSJLCMTSA-N 0 0 200.278 1.903 10 30 BDEERN C=CCOC(=O)c1cc(N)cc(C#N)c1 ZINC000039085110 188180712 /nfs/dbraw/zinc/18/07/12/188180712.db2.gz KXPLOHCJQOKXRG-UHFFFAOYSA-N 0 0 202.213 1.483 10 30 BDEERN C=C(C)[C@H]1C=C[C@@](O)(COC(C)=O)CC1 ZINC000034260057 188182308 /nfs/dbraw/zinc/18/23/08/188182308.db2.gz VFVJYMAACGYTMS-RYUDHWBXSA-N 0 0 210.273 1.823 10 30 in-vitro BDEERN CC(C)N(C)C(=O)c1ccc(C#CC[NH3+])s1 ZINC000040233760 188215651 /nfs/dbraw/zinc/21/56/51/188215651.db2.gz HSJXJCKGWJHCLB-UHFFFAOYSA-N 0 0 236.340 1.539 10 30 BDEERN CC(C)(C)[C@@H](O)Cn1cccc(C#N)c1=O ZINC000304243185 188217295 /nfs/dbraw/zinc/21/72/95/188217295.db2.gz OJYUJDHEFCEJRN-JTQLQIEISA-N 0 0 220.272 1.127 10 30 BDEERN C=CC[NH2+]C[C@@H](O)c1cc(F)ccc1OC ZINC000049820008 188218319 /nfs/dbraw/zinc/21/83/19/188218319.db2.gz WBQTVEXNSPOEJG-LLVKDONJSA-N 0 0 225.263 1.643 10 30 BDEERN CC(C)N(C)C(=O)c1cncc(C#CCCO)c1 ZINC000049628235 188218971 /nfs/dbraw/zinc/21/89/71/188218971.db2.gz ANQMIMLXIYMSKX-UHFFFAOYSA-N 0 0 246.310 1.296 10 30 BDEERN C=CC[NH2+]C[C@H](O)c1ccc(OC)c(C)c1 ZINC000049818355 188218990 /nfs/dbraw/zinc/21/89/90/188218990.db2.gz CVHDKJILQWZYHV-LBPRGKRZSA-N 0 0 221.300 1.813 10 30 BDEERN CC(=O)N[C@H](C)c1ccc(C#CC[NH3+])cc1 ZINC000049586723 188219221 /nfs/dbraw/zinc/21/92/21/188219221.db2.gz DQIYGDHBPMXTRS-SNVBAGLBSA-N 0 0 216.284 1.194 10 30 BDEERN CC1=C(C#C[C@H](C)O)C(C)(C)C[C@@H](O)C1 ZINC000014587987 188220281 /nfs/dbraw/zinc/22/02/81/188220281.db2.gz PJYBCOAMCYWPHQ-QWRGUYRKSA-N 0 0 208.301 1.868 10 30 BDEERN C#CCS(=O)(=O)c1ccc(OC)cc1 ZINC000075491872 188221146 /nfs/dbraw/zinc/22/11/46/188221146.db2.gz JXZVBNYCKUEVLV-UHFFFAOYSA-N 0 0 210.254 1.102 10 30 BDEERN C#CCn1cc(Br)c(C)cc1=O ZINC000076982236 188221905 /nfs/dbraw/zinc/22/19/05/188221905.db2.gz LVBHMOGVKZTTPW-UHFFFAOYSA-N 0 0 226.073 1.552 10 30 BDEERN C=C[C@@H](C)Nc1nc(N)cc(Br)n1 ZINC000161670272 353290211 /nfs/dbraw/zinc/29/02/11/353290211.db2.gz UEXDJUMVQLJAFJ-RXMQYKEDSA-N 0 0 243.108 1.808 10 30 BDEERN Cn1nnc(C#N)c1Cc1cccs1 ZINC000062298442 188223832 /nfs/dbraw/zinc/22/38/32/188223832.db2.gz QWMSSYMBEBBBTK-UHFFFAOYSA-N 0 0 204.258 1.339 10 30 BDEERN C#CCOc1c(F)c(F)nc(F)c1F ZINC000002483190 188226037 /nfs/dbraw/zinc/22/60/37/188226037.db2.gz RNBKXTAOWQNSQB-UHFFFAOYSA-N 0 0 205.110 1.650 10 30 BDEERN CC#CCN1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190749707 353412164 /nfs/dbraw/zinc/41/21/64/353412164.db2.gz SRWDLVGREGQEJN-CYBMUJFWSA-N 0 0 233.315 1.300 10 30 BDEERN CC#CCNC(=O)N[C@H]1COc2ccccc21 ZINC000135277486 353540496 /nfs/dbraw/zinc/54/04/96/353540496.db2.gz LRTVMCBLMUMALH-NSHDSACASA-N 0 0 230.267 1.443 10 30 BDEERN C=CCN(CCO)c1nccn2nc(C)cc12 ZINC000135914837 353587752 /nfs/dbraw/zinc/58/77/52/353587752.db2.gz PTQCIFAXQMDWJK-UHFFFAOYSA-N 0 0 232.287 1.022 10 30 BDEERN C#C[C@@H](C)NC(=O)N1CCS[C@@H](C)C1 ZINC000185999435 353861933 /nfs/dbraw/zinc/86/19/33/353861933.db2.gz JJHSLVRUZMBWKW-BDAKNGLRSA-N 0 0 212.318 1.155 10 30 BDEERN C#C[C@H](C)NC(=O)[C@H](Cc1ccccc1)[NH+](C)C ZINC000186052755 353865513 /nfs/dbraw/zinc/86/55/13/353865513.db2.gz BFSPTFCCIZUFQR-JSGCOSHPSA-N 0 0 244.338 1.297 10 30 BDEERN N#CC1(c2cnc(Br)cn2)CC1 ZINC000095803031 181032056 /nfs/dbraw/zinc/03/20/56/181032056.db2.gz QXESNBZJAZVLGG-UHFFFAOYSA-N 0 0 224.061 1.794 10 30 BDEERN N#CC(=NNc1ccccc1Cl)C(N)=S ZINC000000511148 181025464 /nfs/dbraw/zinc/02/54/64/181025464.db2.gz QKJNODHULSABCC-RIYZIHGNSA-N 0 0 238.703 1.918 10 30 BDEERN N#CCCN(C(=O)[C@H]1CCCO1)C1CC1 ZINC000042548726 181037116 /nfs/dbraw/zinc/03/71/16/181037116.db2.gz AKWTWWFGPSONPM-SNVBAGLBSA-N 0 0 208.261 1.070 10 30 BDEERN N#CCCN(C(N)=S)c1ccccc1 ZINC000019833399 181037351 /nfs/dbraw/zinc/03/73/51/181037351.db2.gz DRWLIQWINLRATH-UHFFFAOYSA-N 0 0 205.286 1.650 10 30 BDEERN N#CCN(CC#N)Cc1ccc(Cl)c(N)c1 ZINC000037402461 181040666 /nfs/dbraw/zinc/04/06/66/181040666.db2.gz SWCSGHIQIQQWBS-UHFFFAOYSA-N 0 0 234.690 1.771 10 30 BDEERN N#CCN(CC#N)[C@H]1CCCCC[C@@H]1C#N ZINC000037145991 181040471 /nfs/dbraw/zinc/04/04/71/181040471.db2.gz RZYQUNIRNNVRFF-NEPJUHHUSA-N 0 0 216.288 1.808 10 30 BDEERN N#CCN(CC#N)c1ccc2scnc2c1N ZINC000035344215 181040513 /nfs/dbraw/zinc/04/05/13/181040513.db2.gz PCCSNCWXIPMHJS-UHFFFAOYSA-N 0 0 243.295 1.732 10 30 BDEERN N#CCc1nc(Cc2ccccc2F)no1 ZINC000073641196 181049475 /nfs/dbraw/zinc/04/94/75/181049475.db2.gz XOAAQUHAQSYCDP-UHFFFAOYSA-N 0 0 217.203 1.866 10 30 BDEERN N#CCc1nc(CCc2ccccc2)no1 ZINC000073641276 181049638 /nfs/dbraw/zinc/04/96/38/181049638.db2.gz OYXPAFUXDJWJSP-UHFFFAOYSA-N 0 0 213.240 1.921 10 30 BDEERN N#CCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000003328939 181049691 /nfs/dbraw/zinc/04/96/91/181049691.db2.gz RSFIIOTVZILTGF-UHFFFAOYSA-N 0 0 241.229 1.531 10 30 BDEERN N#CCc1noc(-c2ccc3nc[nH]c3c2)n1 ZINC000073641485 181050555 /nfs/dbraw/zinc/05/05/55/181050555.db2.gz NXUBAWDUXCSCQV-UHFFFAOYSA-N 0 0 225.211 1.679 10 30 BDEERN N#C[C@@H](N)CCn1ccc(C(F)(F)F)n1 ZINC000062440614 181055901 /nfs/dbraw/zinc/05/59/01/181055901.db2.gz RTAJBNOATXQPMI-LURJTMIESA-N 0 0 218.182 1.143 10 30 BDEERN N#C[C@@H](N)Cn1cc(-c2ccccc2)cn1 ZINC000054961831 181056450 /nfs/dbraw/zinc/05/64/50/181056450.db2.gz GOZPGGXXVQCAHU-GFCCVEGCSA-N 0 0 212.256 1.401 10 30 BDEERN N#CCc1cc2cccc3c2n(c1=O)CC3 ZINC000049474310 181048092 /nfs/dbraw/zinc/04/80/92/181048092.db2.gz LANLOGJZZIWSQJ-UHFFFAOYSA-N 0 0 210.236 1.624 10 30 BDEERN N#C[C@H](N)CCOc1ccc(F)c(F)c1 ZINC000019666788 181064580 /nfs/dbraw/zinc/06/45/80/181064580.db2.gz NOMNIOYIRVCTLG-SSDOTTSWSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@H](N)CCOc1ccc2c(c1)CCC2 ZINC000019666694 181064827 /nfs/dbraw/zinc/06/48/27/181064827.db2.gz ZWCKLEGMVWREKT-GFCCVEGCSA-N 0 0 216.284 1.795 10 30 BDEERN N#C[C@H](N)CCN1Cc2ccccc2C1 ZINC000062438787 181064939 /nfs/dbraw/zinc/06/49/39/181064939.db2.gz UBXQTCJUQXLKFR-GFCCVEGCSA-N 0 0 201.273 1.243 10 30 BDEERN N#C[C@H](NC(=O)c1cn[nH]c1)c1ccccc1 ZINC000062777512 181065149 /nfs/dbraw/zinc/06/51/49/181065149.db2.gz FMJJOLMPTQPZCL-NSHDSACASA-N 0 0 226.239 1.404 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)Cc1ccccc1 ZINC000057497092 181058583 /nfs/dbraw/zinc/05/85/83/181058583.db2.gz PBKYUDZYCWAQHF-LBPRGKRZSA-N 0 0 214.268 1.744 10 30 BDEERN N#C[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000011727419 181058998 /nfs/dbraw/zinc/05/89/98/181058998.db2.gz UDEPIEGMVJXPFD-NSHDSACASA-N 0 0 200.241 1.701 10 30 BDEERN N#C[C@@H]1CC(=O)N(c2ccccc2F)C1 ZINC000011894223 181059088 /nfs/dbraw/zinc/05/90/88/181059088.db2.gz HPRATFUDLZZUSK-QMMMGPOBSA-N 0 0 204.204 1.702 10 30 BDEERN N#C[C@H](C(=O)N1CCC[C@H](O)C1)c1ccccc1 ZINC000061614765 181062396 /nfs/dbraw/zinc/06/23/96/181062396.db2.gz LTDAXOGYLWAIBL-STQMWFEESA-N 0 0 244.294 1.277 10 30 BDEERN N#C[C@H](C(=O)N1CCC[C@@H](O)C1)c1ccccc1 ZINC000061614767 181062799 /nfs/dbraw/zinc/06/27/99/181062799.db2.gz LTDAXOGYLWAIBL-OLZOCXBDSA-N 0 0 244.294 1.277 10 30 BDEERN N#C[C@H]1CCC[C@H]1N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000061889981 181068949 /nfs/dbraw/zinc/06/89/49/181068949.db2.gz WAKKMKBWAINNSM-WISYIIOYSA-N 0 0 246.310 1.854 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCC[NH+]1CCCCC1 ZINC000054827334 181069690 /nfs/dbraw/zinc/06/96/90/181069690.db2.gz SAGLGQIWNSXHOV-CHWSQXEVSA-N 0 0 221.348 1.754 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cccc(O)c1 ZINC000061889207 181070146 /nfs/dbraw/zinc/07/01/46/181070146.db2.gz GYDJNNXXTFWECD-ZYHUDNBSSA-N 0 0 230.267 1.814 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1csc(N)n1 ZINC000061890406 181070188 /nfs/dbraw/zinc/07/01/88/181070188.db2.gz LVGFJNORUGQXQM-RNFRBKRXSA-N 0 0 236.300 1.147 10 30 BDEERN N#C[C@](N)(COC1CCC1)c1ccccc1 ZINC000050521438 181070778 /nfs/dbraw/zinc/07/07/78/181070778.db2.gz YYNKEJFDOSVKTN-ZDUSSCGKSA-N 0 0 216.284 1.933 10 30 BDEERN N#Cc1cc(C=O)cc(C(F)(F)F)n1 ZINC000095765743 181084821 /nfs/dbraw/zinc/08/48/21/181084821.db2.gz JHUAJIGSVUNECR-UHFFFAOYSA-N 0 0 200.119 1.785 10 30 BDEERN N#Cc1cc(CSC[C@H](O)CO)ccc1F ZINC000158647189 181085903 /nfs/dbraw/zinc/08/59/03/181085903.db2.gz JAAKKHWZGHDJOS-SNVBAGLBSA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1cc(N)cnc1N1CCCCCC1 ZINC000037758784 181089068 /nfs/dbraw/zinc/08/90/68/181089068.db2.gz STACKIYAVJWNTE-UHFFFAOYSA-N 0 0 216.288 1.916 10 30 BDEERN N#Cc1cc(N)cn(Cc2ccccc2)c1=O ZINC000033464435 181089302 /nfs/dbraw/zinc/08/93/02/181089302.db2.gz IFUVEXQATLINFW-UHFFFAOYSA-N 0 0 225.251 1.350 10 30 BDEERN N#Cc1ccc(-c2ccnc(N)n2)s1 ZINC000084193855 181095678 /nfs/dbraw/zinc/09/56/78/181095678.db2.gz KAAGKJVFANVAKL-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1ccc(C(=O)C(F)(F)F)nc1 ZINC000095761314 181097206 /nfs/dbraw/zinc/09/72/06/181097206.db2.gz NXWRHBQJIKJFDC-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN N#Cc1ccc(CO[C@H]2CCOC2)cc1 ZINC000104148128 181111044 /nfs/dbraw/zinc/11/10/44/181111044.db2.gz REXNBFQTZBPPPS-LBPRGKRZSA-N 0 0 203.241 1.864 10 30 BDEERN N#Cc1ccc(NCCCc2cc[nH]n2)nn1 ZINC000302782391 181121568 /nfs/dbraw/zinc/12/15/68/181121568.db2.gz SNCBYIOZVWRZGV-UHFFFAOYSA-N 0 0 228.259 1.116 10 30 BDEERN N#Cc1ccc(F)c(Cn2cccnc2=O)c1 ZINC000019477912 181114171 /nfs/dbraw/zinc/11/41/71/181114171.db2.gz NDKCAQIBRIEURS-UHFFFAOYSA-N 0 0 229.214 1.302 10 30 BDEERN N#Cc1ccc(N2CC(n3cccn3)C2)c(F)c1 ZINC000369241603 181114542 /nfs/dbraw/zinc/11/45/42/181114542.db2.gz JUDYUXFXZWZFHO-UHFFFAOYSA-N 0 0 242.257 1.955 10 30 BDEERN N#Cc1ccc(OCCn2cccn2)c(N)c1 ZINC000049313453 181127606 /nfs/dbraw/zinc/12/76/06/181127606.db2.gz JRZXSJVCWNAMJO-UHFFFAOYSA-N 0 0 228.255 1.416 10 30 BDEERN N#Cc1ccc(OCCO)cc1C(F)(F)F ZINC000036805619 181127917 /nfs/dbraw/zinc/12/79/17/181127917.db2.gz ITDAYQXQBVIKKA-UHFFFAOYSA-N 0 0 231.173 1.948 10 30 BDEERN N#Cc1cccc(NC[C@H](O)C2CCCC2)n1 ZINC000301273687 181141410 /nfs/dbraw/zinc/14/14/10/181141410.db2.gz LAAJAYQSUZHRAI-LBPRGKRZSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1ccccc1O[C@@H]1CCCCNC1=O ZINC000019814495 181149976 /nfs/dbraw/zinc/14/99/76/181149976.db2.gz MKZZVORWACZONM-GFCCVEGCSA-N 0 0 230.267 1.606 10 30 BDEERN N#Cc1ccccc1OCCn1ccc(=O)cc1 ZINC000061628032 181150288 /nfs/dbraw/zinc/15/02/88/181150288.db2.gz BXZBEWRWJWGGNQ-UHFFFAOYSA-N 0 0 240.262 1.799 10 30 BDEERN N#Cc1ccnc(N[C@H]2CC[C@H](O)CC2)c1 ZINC000100279856 181157518 /nfs/dbraw/zinc/15/75/18/181157518.db2.gz BQQKZPDRPUTPSB-PHIMTYICSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1cn(Cc2ccccc2)c2ncnc(N)c12 ZINC000003617688 181161086 /nfs/dbraw/zinc/16/10/86/181161086.db2.gz PYNWBORDUCJADD-UHFFFAOYSA-N 0 0 249.277 1.933 10 30 BDEERN N#Cc1cnc(N[C@H]2CCCCC[C@H]2CO)cn1 ZINC000126928703 181163190 /nfs/dbraw/zinc/16/31/90/181163190.db2.gz MRQZXPNDLAJYFZ-JQWIXIFHSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1cnn(CCO)c1-c1ccccc1 ZINC000085224467 181164542 /nfs/dbraw/zinc/16/45/42/181164542.db2.gz MKKHERDEPNGSLZ-UHFFFAOYSA-N 0 0 213.240 1.414 10 30 BDEERN N#Cc1cnn(-c2ncnc3sccc32)c1N ZINC000000116052 181164735 /nfs/dbraw/zinc/16/47/35/181164735.db2.gz NEBIYUMNPZDYNV-UHFFFAOYSA-N 0 0 242.267 1.331 10 30 BDEERN N#Cc1cnn(-c2cccc3[nH]cnc32)c1N ZINC000090568274 181164963 /nfs/dbraw/zinc/16/49/63/181164963.db2.gz MAEJSKNQRWXBQM-UHFFFAOYSA-N 0 0 224.227 1.202 10 30 BDEERN N#Cc1nc([C@@H](O)c2ccccc2)oc1N ZINC000006575600 181169792 /nfs/dbraw/zinc/16/97/92/181169792.db2.gz PMXZAJNVNWVONL-VIFPVBQESA-N 0 0 215.212 1.210 10 30 BDEERN N#Cc1ncc(Cl)nc1Br ZINC000044831786 181170168 /nfs/dbraw/zinc/17/01/68/181170168.db2.gz LCRXVZUADRMZHU-UHFFFAOYSA-N 0 0 218.441 1.764 10 30 BDEERN N#Cc1nccnc1NC[C@H](O)C1CCCC1 ZINC000301296258 181174235 /nfs/dbraw/zinc/17/42/35/181174235.db2.gz RXDNDIUSKMTBHM-NSHDSACASA-N 0 0 232.287 1.311 10 30 BDEERN N/C(=N/O)[C@H]1CCC[C@@H]1NC(=O)c1ccccc1 ZINC000061887418 181179253 /nfs/dbraw/zinc/17/92/53/181179253.db2.gz SHCRAIPNGYZHSY-QWRGUYRKSA-N 0 0 247.298 1.332 10 30 BDEERN N/C(=N/O)c1ncccc1COc1ccccc1 ZINC000061658253 181180070 /nfs/dbraw/zinc/18/00/70/181180070.db2.gz AYEAZAMHJGUMEM-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN NN=C(N)c1ccc(Br)s1 ZINC000042013665 181183947 /nfs/dbraw/zinc/18/39/47/181183947.db2.gz GSXIEBIOUWKJHG-UHFFFAOYSA-N 0 0 220.095 1.090 10 30 BDEERN N/C(=N\O)c1cccc(CSc2nc[nH]n2)c1 ZINC000019847741 181181528 /nfs/dbraw/zinc/18/15/28/181181528.db2.gz BVRLCOFKLDOQGD-UHFFFAOYSA-N 0 0 249.299 1.192 10 30 BDEERN N/C(=N\O)c1ccnc(OC2CCCC2)c1 ZINC000019428995 181181664 /nfs/dbraw/zinc/18/16/64/181181664.db2.gz RWICRTLFCUSNBN-UHFFFAOYSA-N 0 0 221.260 1.498 10 30 BDEERN S=C(NN=C1CCSC1)NC1CC1 ZINC000308370375 355374999 /nfs/dbraw/zinc/37/49/99/355374999.db2.gz KKUCAXLVYHTKIB-UHFFFAOYSA-N 0 0 215.347 1.106 10 30 BDEERN CCCCNC(=O)N[C@H]1CCC[C@H]1C#N ZINC000061889390 535289877 /nfs/dbraw/zinc/28/98/77/535289877.db2.gz TXZUKUVYJOOXIS-UWVGGRQHSA-N 0 0 209.293 1.778 10 30 BDEERN C#C[C@@H](C)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000166866591 355857163 /nfs/dbraw/zinc/85/71/63/355857163.db2.gz BTTPJADQRWLXHV-SSDOTTSWSA-N 0 0 204.229 1.522 10 30 BDEERN Cc1cc(N(C)C[C@H](C)O)c(C#N)c(C)n1 ZINC000087975093 356380781 /nfs/dbraw/zinc/38/07/81/356380781.db2.gz BXVQORRCTWJJPE-VIFPVBQESA-N 0 0 219.288 1.387 10 30 BDEERN C=C(Br)CNc1ncc(N)cn1 ZINC000168181519 356535153 /nfs/dbraw/zinc/53/51/53/356535153.db2.gz GBMVVAFOVCJCES-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN CCc1ccc2c(c1)C(=O)O[C@H](C#N)C2 ZINC000125255943 538467686 /nfs/dbraw/zinc/46/76/86/538467686.db2.gz UDABBBDXHGNRIH-JTQLQIEISA-N 0 0 201.225 1.854 10 30 BDEERN N#C[C@@H]1Cc2cccc(Cl)c2C(=O)O1 ZINC000125269300 538468259 /nfs/dbraw/zinc/46/82/59/538468259.db2.gz IPJVZEZJZZRQKR-ZETCQYMHSA-N 0 0 207.616 1.945 10 30 BDEERN C#C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC ZINC000675051751 538475090 /nfs/dbraw/zinc/47/50/90/538475090.db2.gz BTOZKYFVHAHDEX-ZJUUUORDSA-N 0 0 225.288 1.502 10 30 BDEERN N#Cc1nccnc1N1C[C@H]2CCC[C@@H]21 ZINC000609964207 356667709 /nfs/dbraw/zinc/66/77/09/356667709.db2.gz MLYPELPOGITWJS-SCZZXKLOSA-N 0 0 200.245 1.337 10 30 BDEERN C#CCNC(=O)CNc1ccc(Cl)cc1C#N ZINC000302705316 134157843 /nfs/dbraw/zinc/15/78/43/134157843.db2.gz CGBNGSWJMYVLEU-UHFFFAOYSA-N 0 0 247.685 1.373 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)CC(C)(C)OC ZINC000084324179 538531143 /nfs/dbraw/zinc/53/11/43/538531143.db2.gz SNJDGTBZICBFDD-XCBNKYQSSA-N 0 0 202.250 1.132 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)CC(C)(C)OC ZINC000084324178 538531180 /nfs/dbraw/zinc/53/11/80/538531180.db2.gz SNJDGTBZICBFDD-OIBJUYFYSA-N 0 0 202.250 1.132 10 30 BDEERN CCOC(=O)[C@H]1O[C@@]1(C)CC(C)(C)OC ZINC000084324830 538532795 /nfs/dbraw/zinc/53/27/95/538532795.db2.gz XOGJBZVLCHJXPD-KCJUWKMLSA-N 0 0 216.277 1.522 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(CC)COC ZINC000086166050 538551565 /nfs/dbraw/zinc/55/15/65/538551565.db2.gz MHDZUYGCJVVQGA-QWRGUYRKSA-N 0 0 216.277 1.524 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]1(C)CCOC ZINC000086166069 538551909 /nfs/dbraw/zinc/55/19/09/538551909.db2.gz HCZAXNWJAIRJPU-GHMZBOCLSA-N 0 0 216.277 1.524 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCO[C@H](C)C2 ZINC000086166120 538552762 /nfs/dbraw/zinc/55/27/62/538552762.db2.gz JRXVNKAHBZFJNP-USWWRNFRSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCO[C@@H]2C ZINC000134464475 538610426 /nfs/dbraw/zinc/61/04/26/538610426.db2.gz PYXXZSRFJMGMQM-MIMYLULJSA-N 0 0 214.261 1.276 10 30 BDEERN N#Cc1cc(F)c(N2CCOCC2)nc1Cl ZINC000223608073 356973963 /nfs/dbraw/zinc/97/39/63/356973963.db2.gz IZHYDDAJCJERBE-UHFFFAOYSA-N 0 0 241.653 1.582 10 30 BDEERN CS[C@@H](C)CNc1snc(N)c1C#N ZINC000300025062 357172740 /nfs/dbraw/zinc/17/27/40/357172740.db2.gz PSPVLYKKJFINEL-YFKPBYRVSA-N 0 0 228.346 1.760 10 30 BDEERN C[C@@H](O)[C@H](C)O[C@]1(C#N)CS[C@H](C)C1 ZINC000300027647 357173140 /nfs/dbraw/zinc/17/31/40/357173140.db2.gz CUAFMHADJJRBGB-DOLQZWNJSA-N 0 0 215.318 1.560 10 30 BDEERN C#CCn1c2ccccc2n(CC#C)c1=O ZINC000169537450 357268096 /nfs/dbraw/zinc/26/80/96/357268096.db2.gz KEFAURQXASTDLQ-UHFFFAOYSA-N 0 0 210.236 1.069 10 30 BDEERN C=CC[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000321136920 357406702 /nfs/dbraw/zinc/40/67/02/357406702.db2.gz SNOHGMVVRVGACS-HBNTYKKESA-N 0 0 211.305 1.476 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000188667262 357572050 /nfs/dbraw/zinc/57/20/50/357572050.db2.gz XCNDXYVUERWQAB-IJLUTSLNSA-N 0 0 235.327 1.720 10 30 BDEERN C[C@@H]1CCC[N@@H+](C2CC(C#CC(=O)[O-])C2)C1 ZINC000685950331 538893922 /nfs/dbraw/zinc/89/39/22/538893922.db2.gz NOOHSJJXAXLEJF-VOMCLLRMSA-N 0 0 221.300 1.585 10 30 BDEERN CC(C)CCN(C1CC1)S(=O)(=O)[C@H](C)C#N ZINC000116572662 134217978 /nfs/dbraw/zinc/21/79/78/134217978.db2.gz UQMKOTVJFWUDDQ-SNVBAGLBSA-N 0 0 244.360 1.739 10 30 BDEERN COC(=O)c1ccc(/C=N/NO)cc1C ZINC000584598181 358111504 /nfs/dbraw/zinc/11/15/04/358111504.db2.gz CBZTXTXNJZTNFD-IZZDOVSWSA-N 0 0 208.217 1.094 10 30 BDEERN N#CO/N=C/c1cccc(/C=N/OC#N)c1 ZINC000584615065 358279598 /nfs/dbraw/zinc/27/95/98/358279598.db2.gz NJDIRTGGWNRWOB-ACFHMISVSA-N 0 0 214.184 1.350 10 30 BDEERN N#CCS(=O)(=O)c1ccc(Cl)c(F)c1 ZINC000584591557 358249419 /nfs/dbraw/zinc/24/94/19/358249419.db2.gz ZMSVRZJVBMNXBO-UHFFFAOYSA-N 0 0 233.651 1.776 10 30 BDEERN CCOC(=O)c1ccc(OC[C@H](O)CC#N)cc1 ZINC000584598124 358255909 /nfs/dbraw/zinc/25/59/09/358255909.db2.gz FFQTZDPEGCPNPI-LLVKDONJSA-N 0 0 249.266 1.517 10 30 BDEERN CCOC(=O)/C=C1/c2ccccc2C(=O)N1O ZINC000584602931 358260618 /nfs/dbraw/zinc/26/06/18/358260618.db2.gz FRTJAXYRBSEDSW-YFHOEESVSA-N 0 0 233.223 1.436 10 30 BDEERN O=C[C@H](OC(=O)c1ccccc1)C1CC1 ZINC000584603383 358262047 /nfs/dbraw/zinc/26/20/47/358262047.db2.gz SBLIETSTXOJLLI-NSHDSACASA-N 0 0 204.225 1.821 10 30 BDEERN COC(=O)/C(=N/c1ncccn1)C(F)(F)F ZINC000584606630 358266048 /nfs/dbraw/zinc/26/60/48/358266048.db2.gz AJVCWSYBFPEGCT-RZNTYIFUSA-N 0 0 233.149 1.284 10 30 BDEERN C#CC[C@](O)(C(=O)OC)c1ccccc1 ZINC000584606770 358266511 /nfs/dbraw/zinc/26/65/11/358266511.db2.gz RZOPNPJMPWFRRK-GFCCVEGCSA-N 0 0 204.225 1.071 10 30 BDEERN C=CCN(C(C)=O)[S@](=O)C(C)(C)C ZINC000584610655 358273851 /nfs/dbraw/zinc/27/38/51/358273851.db2.gz FAFZTMQJVYRJRY-CYBMUJFWSA-N 0 0 203.307 1.483 10 30 BDEERN C=CCOC(=O)/C(C)=C/C=C\[C@@H](C=O)OC ZINC000584611089 358274945 /nfs/dbraw/zinc/27/49/45/358274945.db2.gz OQCIKBRRFRZQTF-WNRZEKGYSA-N 0 0 224.256 1.432 10 30 BDEERN C[Si](C)(C)CCOCn1ncc(CC#N)n1 ZINC000584625611 358294916 /nfs/dbraw/zinc/29/49/16/358294916.db2.gz UBYYIYWXYLZFJM-UHFFFAOYSA-N 0 0 238.367 1.656 10 30 BDEERN Cc1occc1C(=O)NOC(=O)C(C)(C)C ZINC000584625980 358295314 /nfs/dbraw/zinc/29/53/14/358295314.db2.gz XYMAIKAAVDNXOM-UHFFFAOYSA-N 0 0 225.244 1.822 10 30 BDEERN CC[C@H]1CSC(=C(C(C)=O)C(C)=O)O1 ZINC000584629811 358298957 /nfs/dbraw/zinc/29/89/57/358298957.db2.gz WJPBBSYMHVISBP-QMMMGPOBSA-N 0 0 214.286 1.918 10 30 BDEERN COc1cccc([C@@H](CC=O)C[N+](=O)[O-])c1 ZINC000584629867 358299023 /nfs/dbraw/zinc/29/90/23/358299023.db2.gz IAPONQHGBRLKTR-JTQLQIEISA-N 0 0 223.228 1.645 10 30 BDEERN N#C[C@H](NCc1ccccc1)[C@@H]1[C@H]2COC[C@H]21 ZINC000584647590 358302200 /nfs/dbraw/zinc/30/22/00/358302200.db2.gz XBPCUMIIGVURCY-RFQIPJPRSA-N 0 0 228.295 1.561 10 30 BDEERN C#CCN1C(=O)OC[C@H]1Cc1ccc(C)o1 ZINC000584658303 358310107 /nfs/dbraw/zinc/31/01/07/358310107.db2.gz VTQMRMXDBYXUDG-SNVBAGLBSA-N 0 0 219.240 1.585 10 30 BDEERN Cc1ncnn1-c1ccc(C#N)cc1F ZINC000584643923 358329427 /nfs/dbraw/zinc/32/94/27/358329427.db2.gz HDJZRIIAAAZDQB-UHFFFAOYSA-N 0 0 202.192 1.587 10 30 BDEERN O=CC[C@H](C[N+](=O)[O-])c1ccc(O)cc1 ZINC000584636015 358320704 /nfs/dbraw/zinc/32/07/04/358320704.db2.gz QLSISNAUPNVIMW-SECBINFHSA-N 0 0 209.201 1.342 10 30 BDEERN O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1O ZINC000584637211 358322251 /nfs/dbraw/zinc/32/22/51/358322251.db2.gz LEGWWVZUIAJBAV-ZETCQYMHSA-N 0 0 226.619 1.322 10 30 BDEERN C=CCc1c(Cl)n(COCC)c(=O)[nH]c1=O ZINC000584637601 358323553 /nfs/dbraw/zinc/32/35/53/358323553.db2.gz OGDMKRKTLNNWPO-UHFFFAOYSA-N 0 0 244.678 1.325 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cncc(F)c1 ZINC000124869394 358528101 /nfs/dbraw/zinc/52/81/01/358528101.db2.gz WKQWILKPGRXDJS-KCJUWKMLSA-N 0 0 233.246 1.643 10 30 BDEERN Cc1nnccc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000611076510 358588811 /nfs/dbraw/zinc/58/88/11/358588811.db2.gz CGOYEERLRLFIAL-GXSJLCMTSA-N 0 0 230.271 1.207 10 30 BDEERN C#C[C@H](C)N(C)c1nnc(Br)s1 ZINC000306162528 358972449 /nfs/dbraw/zinc/97/24/49/358972449.db2.gz OIJFEZADKHIQBD-YFKPBYRVSA-N 0 0 246.133 1.759 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000611227257 359141978 /nfs/dbraw/zinc/14/19/78/359141978.db2.gz YYBBRTJMDACIMQ-NEPJUHHUSA-N 0 0 231.299 1.977 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1Oc2ccccc2[C@H]1C ZINC000246659822 359154314 /nfs/dbraw/zinc/15/43/14/359154314.db2.gz GPDGESQDQSESSB-BREBYQMCSA-N 0 0 244.294 1.969 10 30 BDEERN CC1(C)OCC[C@]1(Br)C#N ZINC000306235508 359394200 /nfs/dbraw/zinc/39/42/00/359394200.db2.gz NQYJZGHZNXHHDQ-ZETCQYMHSA-N 0 0 204.067 1.843 10 30 BDEERN O=CC1(CC2(O)CCCC2)CCOCC1 ZINC000306249424 359448219 /nfs/dbraw/zinc/44/82/19/359448219.db2.gz WJUFEOIPXKWXCF-UHFFFAOYSA-N 0 0 212.289 1.677 10 30 BDEERN CC(C)[C@@H](C)NC(=O)C#CBr ZINC000306326941 359608796 /nfs/dbraw/zinc/60/87/96/359608796.db2.gz MIVLAXTXJPUSLT-SSDOTTSWSA-N 0 0 218.094 1.503 10 30 BDEERN O=C(CS)N1CC(F)(F)C(F)(F)C1 ZINC000306391080 359755120 /nfs/dbraw/zinc/75/51/20/359755120.db2.gz YKQWWAJONRIOQP-UHFFFAOYSA-N 0 0 217.187 1.029 10 30 BDEERN O=C(C#CBr)NC[C@@H]1CCCCO1 ZINC000306411697 359820215 /nfs/dbraw/zinc/82/02/15/359820215.db2.gz OHIUJRCUBFVBRN-QMMMGPOBSA-N 0 0 246.104 1.028 10 30 BDEERN C#CC(=O)Nc1cc(C)cnc1Br ZINC000306426067 359873612 /nfs/dbraw/zinc/87/36/12/359873612.db2.gz SSZXQJMGEYSDNZ-UHFFFAOYSA-N 0 0 239.072 1.724 10 30 BDEERN N#CCc1c(N)cc([N+](=O)[O-])cc1Cl ZINC000306473647 360096863 /nfs/dbraw/zinc/09/68/63/360096863.db2.gz VDNZFLSZVKHQSX-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)no1 ZINC000090253645 360067048 /nfs/dbraw/zinc/06/70/48/360067048.db2.gz BTKSJCIRXZUVBG-DTWKUNHWSA-N 0 0 219.244 1.405 10 30 BDEERN CC[C@H](C)[C@]1(C=O)CCS(=O)(=O)C1 ZINC000306476921 360112596 /nfs/dbraw/zinc/11/25/96/360112596.db2.gz YOBVVZDOBSIACP-IUCAKERBSA-N 0 0 204.291 1.036 10 30 BDEERN CN(C(=O)C#CBr)C1(C#N)CCC1 ZINC000306477679 360125148 /nfs/dbraw/zinc/12/51/48/360125148.db2.gz AGDMIMXHMZQQPW-UHFFFAOYSA-N 0 0 241.088 1.247 10 30 BDEERN C[C@H](CO)Nc1c(Cl)nsc1C#N ZINC000306507090 360312456 /nfs/dbraw/zinc/31/24/56/360312456.db2.gz WYLPCIRCNORFBL-SCSAIBSYSA-N 0 0 217.681 1.461 10 30 BDEERN N#C[C@H](CN1C[C@@H]2C[C@@H]2C1)C(F)(F)F ZINC000306561269 360438986 /nfs/dbraw/zinc/43/89/86/360438986.db2.gz SNRZFLXORHXBTQ-GJMOJQLCSA-N 0 0 204.195 1.640 10 30 BDEERN CCn1cncc1[C@H]1CCC[C@H](C=O)O1 ZINC000306563021 360440023 /nfs/dbraw/zinc/44/00/23/360440023.db2.gz PCWSIZCBZVOOHE-MWLCHTKSSA-N 0 0 208.261 1.712 10 30 BDEERN C[C@@H]1CSC[C@H]1NC(=O)C#CBr ZINC000306550266 360421487 /nfs/dbraw/zinc/42/14/87/360421487.db2.gz VLTBFZWBBIVVKI-RNFRBKRXSA-N 0 0 248.145 1.210 10 30 BDEERN CCOC(=O)Cc1c(C)cccc1C#N ZINC000238256704 360761503 /nfs/dbraw/zinc/76/15/03/360761503.db2.gz KEMVEIHSRACPRF-UHFFFAOYSA-N 0 0 203.241 1.972 10 30 BDEERN NC(=S)N/N=C/c1cccc2cccnc12 ZINC000003642819 181317043 /nfs/dbraw/zinc/31/70/43/181317043.db2.gz BLGCVICZLQXPMM-VGOFMYFVSA-N 0 0 230.296 1.402 10 30 BDEERN NC(=S)N/N=C/c1cc(Cl)nc(Cl)c1 ZINC000000163231 181317285 /nfs/dbraw/zinc/31/72/85/181317285.db2.gz WJEWKFYBIVCFIA-QDEBKDIKSA-N 0 0 249.126 1.556 10 30 BDEERN N#Cc1cc(C=O)nc(OC(F)(F)F)c1 ZINC000238526190 361139527 /nfs/dbraw/zinc/13/95/27/361139527.db2.gz KOFYMILYBIFDHV-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1ccnc(OC(F)(F)F)c1N ZINC000238660328 361172321 /nfs/dbraw/zinc/17/23/21/361172321.db2.gz AIHVZSPVEKFSEP-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)c(=O)[nH]1 ZINC000238691936 361180536 /nfs/dbraw/zinc/18/05/36/361180536.db2.gz HHCOPYZQVQEOCZ-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1nccc(OC(F)(F)F)c1CO ZINC000238712114 361370208 /nfs/dbraw/zinc/37/02/08/361370208.db2.gz NIOAUQHDAQZCNT-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#CCc1c(=O)[nH]ccc1OC(F)(F)F ZINC000238710746 361365262 /nfs/dbraw/zinc/36/52/62/361365262.db2.gz GCRPUGDCGWYNMO-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN C[C@@]1(c2cncc(F)c2)CC[C@@H](C=O)O1 ZINC000306636120 361385784 /nfs/dbraw/zinc/38/57/84/361385784.db2.gz ATGYSDAJUXBZAI-QWRGUYRKSA-N 0 0 209.220 1.814 10 30 BDEERN C[C@H](CC(F)F)N1C[C@H](C#N)CC1=O ZINC000306636135 361388550 /nfs/dbraw/zinc/38/85/50/361388550.db2.gz ATLYVUMXWYUSMP-RQJHMYQMSA-N 0 0 202.204 1.402 10 30 BDEERN O=C(NCCS)c1ccccc1Cl ZINC000170188410 361405864 /nfs/dbraw/zinc/40/58/64/361405864.db2.gz KAIOPUFJVORNCS-UHFFFAOYSA-N 0 0 215.705 2.000 10 30 BDEERN C[C@H](NC(=O)c1c[nH]c(C#N)c1)[C@@H]1CCCO1 ZINC000181195660 366794359 /nfs/dbraw/zinc/79/43/59/366794359.db2.gz SANBREDKOHIRDJ-KWQFWETISA-N 0 0 233.271 1.184 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)C#CBr)[C@H]1C ZINC000306640114 361593335 /nfs/dbraw/zinc/59/33/35/361593335.db2.gz OWLOYNQIMQEANZ-GJMOJQLCSA-N 0 0 230.105 1.503 10 30 BDEERN CN[C@@](C)(C#N)Cn1ncc(Cl)c1C ZINC000070630504 361683134 /nfs/dbraw/zinc/68/31/34/361683134.db2.gz BOIINBALMMSDSW-VIFPVBQESA-N 0 0 212.684 1.347 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000157587859 192999838 /nfs/dbraw/zinc/99/98/38/192999838.db2.gz DPLNQYLWHZUZMV-MWLCHTKSSA-N 0 0 217.272 1.851 10 30 BDEERN N#Cc1cc(N2C[C@H]3CCC[C@@H]32)ncn1 ZINC000574866985 365161708 /nfs/dbraw/zinc/16/17/08/365161708.db2.gz KMVXCSDMZDXGMT-SCZZXKLOSA-N 0 0 200.245 1.337 10 30 BDEERN COc1ccc(OC)c2[nH]c(=O)c(C#N)cc12 ZINC000011981063 541481750 /nfs/dbraw/zinc/48/17/50/541481750.db2.gz NHDZMNBTSNDORX-UHFFFAOYSA-N 0 0 230.223 1.417 10 30 BDEERN CC(C)(C#N)CCCCn1cnc(N)n1 ZINC000232528476 541504736 /nfs/dbraw/zinc/50/47/36/541504736.db2.gz KUDOKSAINDHSKF-UHFFFAOYSA-N 0 0 207.281 1.580 10 30 BDEERN CC1CC(C#N)(C(=O)N2CCC[C@@H](O)[C@H]2C)C1 ZINC000384954471 367763800 /nfs/dbraw/zinc/76/38/00/367763800.db2.gz GPMUOIGDKVDXCI-QRVCZOOMSA-N 0 0 236.315 1.298 10 30 BDEERN C=CCN(C(=O)OCC)[C@@H]1CCCC[C@@H]1O ZINC000048524375 368377481 /nfs/dbraw/zinc/37/74/81/368377481.db2.gz NLKMFECSVBEUHJ-MNOVXSKESA-N 0 0 227.304 1.934 10 30 BDEERN C=C(C)Cn1c2ccc(Cl)nc2n(C)c1=O ZINC000148667328 368413697 /nfs/dbraw/zinc/41/36/97/368413697.db2.gz VHMGMMUFAOHOHN-UHFFFAOYSA-N 0 0 237.690 1.965 10 30 BDEERN CC(=O)O[C@H]1C=CC(=O)[C@H](c2ccccc2)O1 ZINC000039617226 368407979 /nfs/dbraw/zinc/40/79/79/368407979.db2.gz MHFAKYVHKYQRHH-OLZOCXBDSA-N 0 0 232.235 1.772 10 30 BDEERN CC[C@@H]1CN(C(=O)OC)CCC1=NO ZINC000253285435 368912439 /nfs/dbraw/zinc/91/24/39/368912439.db2.gz NSRDPFWTIQNZJS-SSDOTTSWSA-N 0 0 200.238 1.315 10 30 BDEERN C=C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O ZINC000107258837 259534992 /nfs/dbraw/zinc/53/49/92/259534992.db2.gz SURBGBXZQCEZPR-CHWSQXEVSA-N 0 0 247.294 1.802 10 30 BDEERN C[C@@H]1CCC[C@H](C)N1NC(=O)CS ZINC000215163551 369118843 /nfs/dbraw/zinc/11/88/43/369118843.db2.gz HLZQSEXVXONJGZ-OCAPTIKFSA-N 0 0 202.323 1.210 10 30 BDEERN CC(=O)N1CCCO[C@H](c2ccccc2C#N)C1 ZINC000616678031 369109834 /nfs/dbraw/zinc/10/98/34/369109834.db2.gz CWNWNMUTKXGXPJ-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN N#Cc1cncc(NCC[C@@H]2CCCO2)n1 ZINC000401222743 369359897 /nfs/dbraw/zinc/35/98/97/369359897.db2.gz IZAVUMFXCJAMEV-JTQLQIEISA-N 0 0 218.260 1.329 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)NC1CCN(CC#N)CC1 ZINC000230057958 369417815 /nfs/dbraw/zinc/41/78/15/369417815.db2.gz GPMUXAYPQUJMTC-DGCLKSJQSA-N 0 0 249.358 1.527 10 30 BDEERN N#Cc1cc([N+](=O)[O-])cnc1NCC1CC(O)C1 ZINC000091524064 369426579 /nfs/dbraw/zinc/42/65/79/369426579.db2.gz AJGRUCBQOQGVJF-UHFFFAOYSA-N 0 0 248.242 1.044 10 30 BDEERN C[C@@H]1CC(CNc2ccc(C#N)nn2)C[C@@H](C)O1 ZINC000619589759 369487454 /nfs/dbraw/zinc/48/74/54/369487454.db2.gz GSTNKZAKTNAJGV-NXEZZACHSA-N 0 0 246.314 1.386 10 30 BDEERN COC(=O)CCCNc1cc(C#N)cc(C)n1 ZINC000601100570 369590929 /nfs/dbraw/zinc/59/09/29/369590929.db2.gz UYJGMVXXRGFILO-UHFFFAOYSA-N 0 0 233.271 1.049 10 30 BDEERN C[C@H](N[C@@H]1CCCC[C@H]1C#N)c1nncn1C ZINC000251236232 369740709 /nfs/dbraw/zinc/74/07/09/369740709.db2.gz DGWCTXXNWGJHRI-GARJFASQSA-N 0 0 233.319 1.548 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C#N)[C@H]2C1 ZINC000306307049 369874643 /nfs/dbraw/zinc/87/46/43/369874643.db2.gz NQLPDUDIPJLXMZ-AYMMMOKOSA-N 0 0 208.261 1.623 10 30 BDEERN N#C[C@H](c1nccs1)N1CCOCC1 ZINC000161578035 370439213 /nfs/dbraw/zinc/43/92/13/370439213.db2.gz NSVDMLBXFGFMSR-MRVPVSSYSA-N 0 0 209.274 1.040 10 30 BDEERN Cc1cc(N(C)CC(=O)N(C)C)c(C#N)c(C)n1 ZINC000156539862 371442457 /nfs/dbraw/zinc/44/24/57/371442457.db2.gz CNHYWNKFLXSOJH-UHFFFAOYSA-N 0 0 246.314 1.095 10 30 BDEERN N#Cc1ccc(N2CC[C@H](CCO)C2)cc1 ZINC000161924643 371583733 /nfs/dbraw/zinc/58/37/33/371583733.db2.gz PPKYBAXAYJWXNS-GFCCVEGCSA-N 0 0 216.284 1.767 10 30 BDEERN N/C(=N/O)Nc1cc(F)cc(Cl)c1 ZINC000230059596 371642895 /nfs/dbraw/zinc/64/28/95/371642895.db2.gz KXJFVZNODZJAEN-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN COc1ccc(C#N)cc1C[S@@](C)=O ZINC000132046346 371747404 /nfs/dbraw/zinc/74/74/04/371747404.db2.gz AZLDXZHWKZYYOR-AWEZNQCLSA-N 0 0 209.270 1.445 10 30 BDEERN Cn1c(N)c(C#N)c2nc3ccccc3nc21 ZINC000003311662 371951298 /nfs/dbraw/zinc/95/12/98/371951298.db2.gz YODXOMOWIDXIKL-UHFFFAOYSA-N 0 0 223.239 1.575 10 30 BDEERN Cc1ccc(S(=O)(=O)C[C@@H]2CO2)cc1C ZINC000228455550 372031141 /nfs/dbraw/zinc/03/11/41/372031141.db2.gz PBSKPQIWCPEOOB-JTQLQIEISA-N 0 0 226.297 1.476 10 30 BDEERN CC[C@H](S)C(=O)N1CCS[C@H](C)C1 ZINC000306350567 372012601 /nfs/dbraw/zinc/01/26/01/372012601.db2.gz VNLYAIBBIFWKOS-SFYZADRCSA-N 0 0 219.375 1.659 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000218421720 372110122 /nfs/dbraw/zinc/11/01/22/372110122.db2.gz CZGMWCVKRVRQTB-UTUOFQBUSA-N 0 0 236.315 1.706 10 30 BDEERN C/N=C(/NN)c1cscc1Br ZINC000404878901 372122181 /nfs/dbraw/zinc/12/21/81/372122181.db2.gz YTCSVAVNINMKCZ-UHFFFAOYSA-N 0 0 234.122 1.350 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCC(=O)N1CCCCC1 ZINC000228814694 372083995 /nfs/dbraw/zinc/08/39/95/372083995.db2.gz QZMVASYVXPIBGB-QWHCGFSZSA-N 0 0 249.358 1.671 10 30 BDEERN C#C[C@H](NN)c1cc(Br)cs1 ZINC000228944486 372090898 /nfs/dbraw/zinc/09/08/98/372090898.db2.gz UMZPRGORYLEBAH-LURJTMIESA-N 0 0 231.118 1.648 10 30 BDEERN N#CC1(CO)CC(OCc2ccc(N)cc2)C1 ZINC000606302073 372091960 /nfs/dbraw/zinc/09/19/60/372091960.db2.gz ABKZDCWOIVHDCN-UHFFFAOYSA-N 0 0 232.283 1.450 10 30 BDEERN C#CC[C@@H](C)Nc1nc(Cl)nc(OC)n1 ZINC000228988990 372100765 /nfs/dbraw/zinc/10/07/65/372100765.db2.gz IBHGTEPREACVGW-ZCFIWIBFSA-N 0 0 226.667 1.357 10 30 BDEERN N#CCc1cc(C(F)(F)F)c(O)cn1 ZINC000307443236 372121281 /nfs/dbraw/zinc/12/12/81/372121281.db2.gz BLDCKTKGXYHBFT-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN C#CCNc1cc(Br)nc(C)n1 ZINC000229299712 372137920 /nfs/dbraw/zinc/13/79/20/372137920.db2.gz GQYGCIRYUMPHIH-UHFFFAOYSA-N 0 0 226.077 1.593 10 30 BDEERN CCOC(=O)CC(=O)C#Cc1ccccc1 ZINC000039202000 372900262 /nfs/dbraw/zinc/90/02/62/372900262.db2.gz BMJYMFSVWOMRSV-UHFFFAOYSA-N 0 0 216.236 1.560 10 30 BDEERN O=C(NC1CCC1)c1cncc(C#CCCO)c1 ZINC000052214065 182108682 /nfs/dbraw/zinc/10/86/82/182108682.db2.gz CEFRDXBBHAGHPT-UHFFFAOYSA-N 0 0 244.294 1.098 10 30 BDEERN O=C(NCC1CC1)c1ccccc1C#CCO ZINC000037567108 182142600 /nfs/dbraw/zinc/14/26/00/182142600.db2.gz DFVZDGQATJEPEX-UHFFFAOYSA-N 0 0 229.279 1.170 10 30 BDEERN N#C[C@H]1CC(=O)N(Cc2cccs2)C1 ZINC000070051572 374113658 /nfs/dbraw/zinc/11/36/58/374113658.db2.gz QFKIGLWMQIRSLQ-MRVPVSSYSA-N 0 0 206.270 1.620 10 30 BDEERN N#Cc1cnc(CC(F)(F)F)nc1N ZINC000070060588 374116005 /nfs/dbraw/zinc/11/60/05/374116005.db2.gz BMPHSZYYGIHSHY-UHFFFAOYSA-N 0 0 202.139 1.035 10 30 BDEERN NN=C(N)c1cc(Br)ccc1Cl ZINC000042038660 374234281 /nfs/dbraw/zinc/23/42/81/374234281.db2.gz APWUJAVOLFEMEF-UHFFFAOYSA-N 0 0 248.511 1.682 10 30 BDEERN C=CC[C@@H](C)NC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178449978 206007659 /nfs/dbraw/zinc/00/76/59/206007659.db2.gz WMZCGVNJNQFZJP-NXEZZACHSA-N 0 0 241.335 1.021 10 30 BDEERN CCCNC(=O)Nc1ccc(N)cc1C#N ZINC000036744174 169240028 /nfs/dbraw/zinc/24/00/28/169240028.db2.gz ZYJKMVPLOYZRBY-UHFFFAOYSA-N 0 0 218.260 1.672 10 30 BDEERN CCCNC(=O)c1cc(C#CCCO)ccc1F ZINC000037568456 169249826 /nfs/dbraw/zinc/24/98/26/169249826.db2.gz KGHJLPKJBRQWKP-UHFFFAOYSA-N 0 0 249.285 1.699 10 30 BDEERN CCCOCc1cc(C#CCO)ccc1OC ZINC000049621835 169309813 /nfs/dbraw/zinc/30/98/13/169309813.db2.gz YQNDBAPMVGPBNK-UHFFFAOYSA-N 0 0 234.295 1.966 10 30 BDEERN CCCO[C@H]1CCCN(C(=O)[C@@H](C)C#N)C1 ZINC000044826358 169311951 /nfs/dbraw/zinc/31/19/51/169311951.db2.gz YJOVCEVJYGZMGC-QWRGUYRKSA-N 0 0 224.304 1.564 10 30 BDEERN CCCO[C@H]1CCCN(C(=O)[C@H](C)C#N)C1 ZINC000044826360 169312003 /nfs/dbraw/zinc/31/20/03/169312003.db2.gz YJOVCEVJYGZMGC-MNOVXSKESA-N 0 0 224.304 1.564 10 30 BDEERN CCC[C@@H](C#N)NC(=O)c1cnoc1C ZINC000040352658 169342510 /nfs/dbraw/zinc/34/25/10/169342510.db2.gz CYQYDLPICZVMPD-QMMMGPOBSA-N 0 0 207.233 1.405 10 30 BDEERN CCC[C@@H](C#N)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000044822904 169342967 /nfs/dbraw/zinc/34/29/67/169342967.db2.gz OOTBLOVBRKZKSK-VWYCJHECSA-N 0 0 224.304 1.610 10 30 BDEERN CCCS(=O)(=O)Nc1ccc(N)cc1C#N ZINC000036743322 169333949 /nfs/dbraw/zinc/33/39/49/169333949.db2.gz VYYZUWWAWYBFKN-UHFFFAOYSA-N 0 0 239.300 1.292 10 30 BDEERN C[C@]1(Nc2ccc(C#N)cn2)CCCOC1 ZINC000221178077 134317162 /nfs/dbraw/zinc/31/71/62/134317162.db2.gz BZAVRLYQALEEAV-LBPRGKRZSA-N 0 0 217.272 1.934 10 30 BDEERN C[C@H](C#N)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000181977403 134340922 /nfs/dbraw/zinc/34/09/22/134340922.db2.gz NKYFJDFQEOQMRP-YPMHNXCESA-N 0 0 238.331 1.558 10 30 BDEERN COc1cc(CC#N)c([N+](=O)[O-])cc1C#N ZINC000575647835 383853154 /nfs/dbraw/zinc/85/31/54/383853154.db2.gz MQXSLCUYPWVEMJ-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1cc(C)c(/C=N/NC(N)=S)c(C)c1 ZINC000000493508 383871346 /nfs/dbraw/zinc/87/13/46/383871346.db2.gz HQEDDAMQFNGWRK-AWNIVKPZSA-N 0 0 221.329 1.779 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)Cc1cccc(OCC#N)c1 ZINC000089761251 383994012 /nfs/dbraw/zinc/99/40/12/383994012.db2.gz CGRJJNOYBKJUAN-GWCFXTLKSA-N 0 0 244.294 1.656 10 30 BDEERN CN(CCC#N)c1nc(Cl)ncc1N ZINC000234267171 384030745 /nfs/dbraw/zinc/03/07/45/384030745.db2.gz WBGXIYBEJUIQHD-UHFFFAOYSA-N 0 0 211.656 1.062 10 30 BDEERN CN(C)[C@H](C#N)c1cncc(Br)c1 ZINC000135135782 384056850 /nfs/dbraw/zinc/05/68/50/384056850.db2.gz ROIRPZPJDRTJJL-SECBINFHSA-N 0 0 240.104 1.970 10 30 BDEERN O/N=C/c1ccc(N2CCOCC2)s1 ZINC000004489311 384063516 /nfs/dbraw/zinc/06/35/16/384063516.db2.gz VTCXYNNBQJHUIO-JXMROGBWSA-N 0 0 212.274 1.393 10 30 BDEERN CC[C@]1(C)C[C@H]1NC(=O)C#CBr ZINC000307504892 384069190 /nfs/dbraw/zinc/06/91/90/384069190.db2.gz PTHPVHNCCIEARN-VXNVDRBHSA-N 0 0 230.105 1.647 10 30 BDEERN Cc1cnc([C@@H](C)NC(=O)c2ccc(C#N)o2)o1 ZINC000336378871 384213939 /nfs/dbraw/zinc/21/39/39/384213939.db2.gz FVHMSCQLJOJOOE-MRVPVSSYSA-N 0 0 245.238 1.939 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@@H]1COc2ccccc21 ZINC000187726558 384304383 /nfs/dbraw/zinc/30/43/83/384304383.db2.gz CNRKQUUTELBSNP-GXSJLCMTSA-N 0 0 230.267 1.441 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ccnc(C#N)c1 ZINC000134558633 384356769 /nfs/dbraw/zinc/35/67/69/384356769.db2.gz JTZABPMEESNPPF-KWQFWETISA-N 0 0 203.245 1.543 10 30 BDEERN C=C(C)CNC(=O)NCCn1cc(C)cn1 ZINC000187895996 384332962 /nfs/dbraw/zinc/33/29/62/384332962.db2.gz NJTQFULTWRTIBI-UHFFFAOYSA-N 0 0 222.292 1.067 10 30 BDEERN COC(=O)c1ccccc1/N=C\N(C)C ZINC000095924289 384410878 /nfs/dbraw/zinc/41/08/78/384410878.db2.gz OWQMAKRMHORJCK-WQLSENKSSA-N 0 0 206.245 1.695 10 30 BDEERN COc1cc([N+](=O)[O-])cc(CC#N)c1OC ZINC000575673005 384471141 /nfs/dbraw/zinc/47/11/41/384471141.db2.gz YFTDAINNQMZLKA-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN C=CCN1CCN(c2cc(Cl)ncn2)CC1 ZINC000159521497 384475238 /nfs/dbraw/zinc/47/52/38/384475238.db2.gz NSCYDIJOONTCDZ-UHFFFAOYSA-N 0 0 238.722 1.438 10 30 BDEERN COC(=O)[C@@H]1CC[N@H+](CCCCC#N)C[C@H]1C ZINC000249079453 384480382 /nfs/dbraw/zinc/48/03/82/384480382.db2.gz MJRYNTSXUYJBEB-VXGBXAGGSA-N 0 0 238.331 1.811 10 30 BDEERN COc1c(Br)ccnc1C#N ZINC000098179686 384498720 /nfs/dbraw/zinc/49/87/20/384498720.db2.gz FVSWXCXENXZVFR-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN C=CCCCCNC(=O)[C@@]1(OC)CCOC1 ZINC000353517659 384528081 /nfs/dbraw/zinc/52/80/81/384528081.db2.gz PTMVBGSIUOCIKS-GFCCVEGCSA-N 0 0 227.304 1.264 10 30 BDEERN COc1cc(/C=N\O)cc(OC)c1OC ZINC000086005140 384586669 /nfs/dbraw/zinc/58/66/69/384586669.db2.gz QVZGKUBQTJBLKI-WDZFZDKYSA-N 0 0 211.217 1.521 10 30 BDEERN COC(=O)C(O)=CC(=O)C=Cc1ccccc1 ZINC000100200511 384624248 /nfs/dbraw/zinc/62/42/48/384624248.db2.gz XBSRJGGJQWIXMP-JNWHFCKMSA-N 0 0 232.235 1.884 10 30 BDEERN CCCCCCCC[S@@](=O)C[C@@H](O)CO ZINC000071788554 384699112 /nfs/dbraw/zinc/69/91/12/384699112.db2.gz RIFTWNDKDOBMLN-NHYWBVRUSA-N 0 0 236.377 1.449 10 30 BDEERN CC#CCCN1CCO[C@@H](c2nccs2)C1 ZINC000155661018 384747243 /nfs/dbraw/zinc/74/72/43/384747243.db2.gz KCACDCOQKFNCMI-LLVKDONJSA-N 0 0 236.340 1.930 10 30 BDEERN COc1c(N)ccc([N+](=O)[O-])c1CC#N ZINC000575716292 384873389 /nfs/dbraw/zinc/87/33/89/384873389.db2.gz CKCNALVITVLBNG-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1ccc([N+](=O)[O-])c(N)c1Cl ZINC000575716171 384874315 /nfs/dbraw/zinc/87/43/15/384874315.db2.gz MEUADOVUFGLKGZ-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN CCc1c(CC#N)cc(N)cc1[N+](=O)[O-] ZINC000575718700 384885669 /nfs/dbraw/zinc/88/56/69/384885669.db2.gz NZVCKNDOUXJNJE-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN Cc1noc(CN[C@H]2CCCC[C@@H]2C#N)n1 ZINC000054825872 384894374 /nfs/dbraw/zinc/89/43/74/384894374.db2.gz PWBIBMBZCCNSQR-ZJUUUORDSA-N 0 0 220.276 1.550 10 30 BDEERN Cc1noc(CN[C@@H]2CCCC[C@H]2C#N)n1 ZINC000054825873 384896405 /nfs/dbraw/zinc/89/64/05/384896405.db2.gz PWBIBMBZCCNSQR-VHSXEESVSA-N 0 0 220.276 1.550 10 30 BDEERN Cc1cnn(CCNc2ccnc(C#N)c2)c1 ZINC000235959131 384991204 /nfs/dbraw/zinc/99/12/04/384991204.db2.gz LQEFOMZPUNDNJM-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN Cn1cc([C@@H]2[C@@H](C#N)CC(=O)N2C(C)(C)C)cn1 ZINC000407975856 385111705 /nfs/dbraw/zinc/11/17/05/385111705.db2.gz GMDWLJGACLJDNT-SKDRFNHKSA-N 0 0 246.314 1.632 10 30 BDEERN CN(C(=O)C1(C#N)CCCCC1)c1cnccn1 ZINC000289050950 385185053 /nfs/dbraw/zinc/18/50/53/385185053.db2.gz QMJSHDCPHIDOEK-UHFFFAOYSA-N 0 0 244.298 1.913 10 30 BDEERN C=C(Cl)C[N@@H+]1CC[C@H]2OCC[C@H]2C1 ZINC000306671845 385153311 /nfs/dbraw/zinc/15/33/11/385153311.db2.gz ZODZHUAKQDHHLA-VHSXEESVSA-N 0 0 201.697 1.850 10 30 BDEERN Cc1cc(NCCn2ccnc2)c(C#N)c(C)n1 ZINC000157408210 385168571 /nfs/dbraw/zinc/16/85/71/385168571.db2.gz XFOCPMDLYCMFCD-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN Cc1c[nH]nc1CN[C@@H]1CCC[C@H]1C#N ZINC000308948879 385309244 /nfs/dbraw/zinc/30/92/44/385309244.db2.gz OOTXUWJBNRUDBD-VHSXEESVSA-N 0 0 204.277 1.500 10 30 BDEERN Cc1cc(=O)[nH]c(NN=Cc2cccs2)n1 ZINC000015923627 385368360 /nfs/dbraw/zinc/36/83/60/385368360.db2.gz QKACJDNNARJSON-WDZFZDKYSA-N 0 0 234.284 1.586 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)CCO1 ZINC000259723839 385638118 /nfs/dbraw/zinc/63/81/18/385638118.db2.gz FBLLNACPGZLFAE-KKOKHZNYSA-N 0 0 236.315 1.610 10 30 BDEERN C[C@@H]1CCCCN1C(=O)CN[C@@H]1CCC[C@@H]1C#N ZINC000408463049 385745834 /nfs/dbraw/zinc/74/58/34/385745834.db2.gz BKPRROFYDXEVLB-JHJVBQTASA-N 0 0 249.358 1.669 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000408378339 385763609 /nfs/dbraw/zinc/76/36/09/385763609.db2.gz DGXCJNOASCZIJQ-SRVKXCTJSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1c(F)cccc1NCC1CC(O)C1 ZINC000086476933 385817614 /nfs/dbraw/zinc/81/76/14/385817614.db2.gz PIJRWJHUWXNRAL-UHFFFAOYSA-N 0 0 220.247 1.880 10 30 BDEERN N#CCc1cc(O)c(O)cc1Br ZINC000260910172 385826836 /nfs/dbraw/zinc/82/68/36/385826836.db2.gz SPVRJUIIWCJQJM-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN COC(=O)c1cc(OC)cc(C#N)c1OC ZINC000260672264 385929948 /nfs/dbraw/zinc/92/99/48/385929948.db2.gz SLZYSXHKDXUKNN-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN CS[C@H](C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408335277 386102198 /nfs/dbraw/zinc/10/21/98/386102198.db2.gz UJPFIKIXDXNTJK-HLTSFMKQSA-N 0 0 212.318 1.546 10 30 BDEERN CCO[C@H](C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408332226 386095854 /nfs/dbraw/zinc/09/58/54/386095854.db2.gz VJLHOIAXZIQFJT-KXUCPTDWSA-N 0 0 210.277 1.220 10 30 BDEERN Fc1ccc2c(c1)N(CC[C@H]1CO1)CC2 ZINC000307191541 386179272 /nfs/dbraw/zinc/17/92/72/386179272.db2.gz ZMOFUUPAPPXMKX-NSHDSACASA-N 0 0 207.248 1.977 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1nc(C)cs1 ZINC000280805219 386372085 /nfs/dbraw/zinc/37/20/85/386372085.db2.gz SKPGXKZTUJGFNY-UHFFFAOYSA-N 0 0 246.357 1.399 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000134260763 386441305 /nfs/dbraw/zinc/44/13/05/386441305.db2.gz VFEYYOZRBHVNLN-JOYOIKCWSA-N 0 0 230.267 1.465 10 30 BDEERN COc1cc(C#N)cc(Br)n1 ZINC000238463947 386486424 /nfs/dbraw/zinc/48/64/24/386486424.db2.gz OMNDLPYPERWPSQ-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN CC[C@@H](CC#N)NC(=O)c1ncncc1Cl ZINC000183943357 386563803 /nfs/dbraw/zinc/56/38/03/386563803.db2.gz HVBIXJAQSKGGDP-ZETCQYMHSA-N 0 0 238.678 1.552 10 30 BDEERN O=C(C#CBr)NCc1ccncc1 ZINC000307428931 386650086 /nfs/dbraw/zinc/65/00/86/386650086.db2.gz IEXPRROBMNOKGJ-UHFFFAOYSA-N 0 0 239.072 1.054 10 30 BDEERN CCOC(=O)c1cc(C#N)cc([N+](=O)[O-])c1F ZINC000575344680 386709096 /nfs/dbraw/zinc/70/90/96/386709096.db2.gz INWADFIPHZBRBU-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1c(C#N)ccc([N+](=O)[O-])c1F ZINC000575344699 386709743 /nfs/dbraw/zinc/70/97/43/386709743.db2.gz OJOFXSLCFHTNDY-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])cc(C#N)c1F ZINC000575344713 386710472 /nfs/dbraw/zinc/71/04/72/386710472.db2.gz UUKQGLODQGEHHN-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1c(OC)cc(C#N)cc1OC ZINC000575344422 386692317 /nfs/dbraw/zinc/69/23/17/386692317.db2.gz AQDYXNYJLNQZRQ-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN O=CCCOC(=O)c1ccnc2ccccc21 ZINC000575448354 386706119 /nfs/dbraw/zinc/70/61/19/386706119.db2.gz MAYYTVIEKBMYRP-UHFFFAOYSA-N 0 0 229.235 1.981 10 30 BDEERN COC(=O)c1nc(OC(F)(F)F)ccc1C#N ZINC000575374275 386787514 /nfs/dbraw/zinc/78/75/14/386787514.db2.gz HZCACKFEGIZPIQ-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1cncc([N+](=O)[O-])c1OC(F)(F)F ZINC000575375866 386801557 /nfs/dbraw/zinc/80/15/57/386801557.db2.gz RPMVMVLPPKEWGU-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN COC(=O)c1cc(O)c(OC(F)F)c(C#N)c1 ZINC000575385719 386948089 /nfs/dbraw/zinc/94/80/89/386948089.db2.gz GYIFGVSVHQVBJS-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN C=CCCC(=O)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398683471 386947995 /nfs/dbraw/zinc/94/79/95/386947995.db2.gz LJNNFZJMOSRRAD-TUAOUCFPSA-N 0 0 223.316 1.572 10 30 BDEERN CCOC(=O)Cc1c(O)cc(CC)cc1C#N ZINC000575386212 386945629 /nfs/dbraw/zinc/94/56/29/386945629.db2.gz BEVTUTDDDHGRGD-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCc1cc(C(=O)OC)c(C#N)cc1[N+](=O)[O-] ZINC000575388884 386952733 /nfs/dbraw/zinc/95/27/33/386952733.db2.gz HQLMZXIGEJZZNA-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(F)cc1C#N ZINC000575390018 386954648 /nfs/dbraw/zinc/95/46/48/386954648.db2.gz CDIQNEVYRIAVKW-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)c1c(CO)ccc(C(F)F)c1C#N ZINC000575388090 386958766 /nfs/dbraw/zinc/95/87/66/386958766.db2.gz VFPQVPGDWHTPDP-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)c1c(C#N)ccc([N+](=O)[O-])c1C=O ZINC000575390889 386960095 /nfs/dbraw/zinc/96/00/95/386960095.db2.gz IKKZSMYDWKKQPO-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C)c1CO ZINC000575391426 386960176 /nfs/dbraw/zinc/96/01/76/386960176.db2.gz UVWVXVHAGXLOCK-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])cc(C#N)c1C=O ZINC000575390812 386960483 /nfs/dbraw/zinc/96/04/83/386960483.db2.gz CIKHGCDFCWISGF-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)c1cc(C=O)cc(C#N)c1OC ZINC000575392433 386965775 /nfs/dbraw/zinc/96/57/75/386965775.db2.gz AWBWMAFDFBGKAU-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(C=O)c1OC ZINC000575392451 386966012 /nfs/dbraw/zinc/96/60/12/386966012.db2.gz DSRKTRPNUHKXME-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)c1cc(C)c(C#N)cc1[N+](=O)[O-] ZINC000575394207 386992306 /nfs/dbraw/zinc/99/23/06/386992306.db2.gz HOGNNLUEKKHKHK-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(C#N)c1OC ZINC000575393832 386992739 /nfs/dbraw/zinc/99/27/39/386992739.db2.gz WNCYFODNZIXLIM-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1C ZINC000575395038 386997265 /nfs/dbraw/zinc/99/72/65/386997265.db2.gz VNFBDUFCBDNDBT-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])c(C#N)cc1C ZINC000575394624 386998612 /nfs/dbraw/zinc/99/86/12/386998612.db2.gz OBFAYFBYTPUBQC-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN C=CCCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398683469 386948549 /nfs/dbraw/zinc/94/85/49/386948549.db2.gz LJNNFZJMOSRRAD-SRVKXCTJSA-N 0 0 223.316 1.572 10 30 BDEERN CCOC(=O)Cc1cc(CC)c(CO)cc1C#N ZINC000575386295 386949624 /nfs/dbraw/zinc/94/96/24/386949624.db2.gz ONNPOGDPKBYLLS-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN COC(=O)c1c(CO)cc(C#N)cc1C(F)F ZINC000575388175 386950988 /nfs/dbraw/zinc/95/09/88/386950988.db2.gz ZVTODKSQTBACAN-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cccnc1 ZINC000575432060 387057033 /nfs/dbraw/zinc/05/70/33/387057033.db2.gz ARPYKBRHYYRCJI-UHFFFAOYSA-N 0 0 203.241 1.775 10 30 BDEERN N#CCc1ccc(CO)c(OC(F)F)c1C=O ZINC000575661271 387068499 /nfs/dbraw/zinc/06/84/99/387068499.db2.gz JRWDAAPGHJHIJF-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1c(O)cccc1F ZINC000228999351 387137495 /nfs/dbraw/zinc/13/74/95/387137495.db2.gz IDSCBMFWHOVYDV-PSASIEDQSA-N 0 0 248.257 1.953 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)Nc1nn(C)cc1C#N ZINC000191914518 387211347 /nfs/dbraw/zinc/21/13/47/387211347.db2.gz NFXFESFKOQOOOL-WCBMZHEXSA-N 0 0 248.286 1.045 10 30 BDEERN O=C(C#CBr)NC[C@H]1CC12CC2 ZINC000575484423 387200779 /nfs/dbraw/zinc/20/07/79/387200779.db2.gz VCOTXWDATTVDOI-SSDOTTSWSA-N 0 0 228.089 1.259 10 30 BDEERN CC(=O)/C=C/c1cc(Br)nn1C ZINC000575502121 387355677 /nfs/dbraw/zinc/35/56/77/387355677.db2.gz NTNWEAKLTHDLEW-ONEGZZNKSA-N 0 0 229.077 1.785 10 30 BDEERN Cc1ccc([C@H](C=O)C(=O)N(C)C)cc1 ZINC000575602898 387365820 /nfs/dbraw/zinc/36/58/20/387365820.db2.gz VQRQKZKSXCJHHZ-NSHDSACASA-N 0 0 205.257 1.366 10 30 BDEERN CC[C@H](Nc1snc(Cl)c1C#N)C(N)=O ZINC000292174626 387378401 /nfs/dbraw/zinc/37/84/01/387378401.db2.gz ANFBRPGYEMRVIX-YFKPBYRVSA-N 0 0 244.707 1.344 10 30 BDEERN Cc1cc(NCCCO)c(C#N)c(C)n1 ZINC000087975102 387325603 /nfs/dbraw/zinc/32/56/03/387325603.db2.gz CTLRTHPMTMCHEF-UHFFFAOYSA-N 0 0 205.261 1.364 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)CCSC1 ZINC000575495731 387326740 /nfs/dbraw/zinc/32/67/40/387326740.db2.gz AHOGNYCTQYKDBC-JTQLQIEISA-N 0 0 228.317 1.910 10 30 BDEERN CCc1c(N)cc([N+](=O)[O-])cc1CC#N ZINC000575718377 387424739 /nfs/dbraw/zinc/42/47/39/387424739.db2.gz KJHGMNILCJITOD-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN N#CCc1ccc(O)c(Br)c1N ZINC000575714917 387428488 /nfs/dbraw/zinc/42/84/88/387428488.db2.gz VSMQHMOEJXTXIW-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(OC(F)F)cc(N)cc1[N+](=O)[O-] ZINC000575716891 387433649 /nfs/dbraw/zinc/43/36/49/387433649.db2.gz HXZHLNTWFYABOT-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1cc(N)c(CC#N)c(OC(F)F)c1 ZINC000575716762 387434000 /nfs/dbraw/zinc/43/40/00/387434000.db2.gz IYFFPHBYAFLZBC-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1c(O)cc(N)cc1OC(F)F ZINC000575717155 387434817 /nfs/dbraw/zinc/43/48/17/387434817.db2.gz MGBRMCREKHCTNN-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1ccc(OC(F)F)c(O)c1N ZINC000575717256 387434923 /nfs/dbraw/zinc/43/49/23/387434923.db2.gz OHPVQKBNNQZSQG-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CCc1cc(N)c([N+](=O)[O-])cc1CC#N ZINC000575717843 387436415 /nfs/dbraw/zinc/43/64/15/387436415.db2.gz BQWHXBOKBFXMMI-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN C#C[C@@H](C)Nc1nc(F)ncc1Br ZINC000575519536 387441256 /nfs/dbraw/zinc/44/12/56/387441256.db2.gz MBTIIKPGKSIJNM-RXMQYKEDSA-N 0 0 244.067 1.234 10 30 BDEERN N#CCc1cc(N)c(OC(F)F)c(N)c1 ZINC000575723612 387448253 /nfs/dbraw/zinc/44/82/53/387448253.db2.gz YTYZYGHCKVRVLL-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN N#CCc1cc(N)c(Br)cc1O ZINC000575714480 387410462 /nfs/dbraw/zinc/41/04/62/387410462.db2.gz PBIAVVJDMCOCRY-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1cc(O)cc(N)c1Br ZINC000575714024 387417996 /nfs/dbraw/zinc/41/79/96/387417996.db2.gz IZTNQBFHXIPDFS-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN COc1ccc(OC(F)F)c(CC#N)c1N ZINC000575718092 387423073 /nfs/dbraw/zinc/42/30/73/387423073.db2.gz YRMZYMDYNXUCCE-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CC[C@H](CCO)C1 ZINC000123304247 387681220 /nfs/dbraw/zinc/68/12/20/387681220.db2.gz ABALKPUDGRCURK-ZYHUDNBSSA-N 0 0 224.304 1.157 10 30 BDEERN C#CC[C@@H](C)NC(=O)C1(Br)CCC1 ZINC000306308009 387771891 /nfs/dbraw/zinc/77/18/91/387771891.db2.gz KMTMYIBVVLWREW-MRVPVSSYSA-N 0 0 244.132 1.832 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)on1 ZINC000061888329 387847175 /nfs/dbraw/zinc/84/71/75/387847175.db2.gz HPTVKMOGXRCCOZ-DTWKUNHWSA-N 0 0 219.244 1.405 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)cc1 ZINC000061888947 387848693 /nfs/dbraw/zinc/84/86/93/387848693.db2.gz DZXHAAREEONXQP-CHWSQXEVSA-N 0 0 239.278 1.980 10 30 BDEERN CCOc1c(C#N)cc([N+](=O)[O-])cc1CC#N ZINC000575645695 387874193 /nfs/dbraw/zinc/87/41/93/387874193.db2.gz BUMNPIFJNQJEKS-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)Nc1nn(C)cc1C#N ZINC000230058605 387868135 /nfs/dbraw/zinc/86/81/35/387868135.db2.gz XVMILMDFSGVWCE-WPRPVWTQSA-N 0 0 232.287 1.666 10 30 BDEERN COc1ccc([N+](=O)[O-])c(C#N)c1CC#N ZINC000575650642 387889679 /nfs/dbraw/zinc/88/96/79/387889679.db2.gz YHOKMTGWNFQNOP-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#CCCCN1CCO[C@H](c2nccs2)C1 ZINC000195521510 387922024 /nfs/dbraw/zinc/92/20/24/387922024.db2.gz QVIKPTCZHQUOMG-JTQLQIEISA-N 0 0 237.328 1.820 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCCC[C@H]2CO)n1 ZINC000231318945 388009909 /nfs/dbraw/zinc/00/99/09/388009909.db2.gz OLOPRRXYQNPKED-JQWIXIFHSA-N 0 0 246.314 1.620 10 30 BDEERN Cc1ccc(C)c2c1ccnc2C(N)=NO ZINC000521401324 256517014 /nfs/dbraw/zinc/51/70/14/256517014.db2.gz MOGZBJXEBNHZGQ-UHFFFAOYSA-N 0 0 215.256 1.946 10 30 BDEERN C#C[C@H](C)Nc1nccn(C2CC2)c1=O ZINC000164860508 388249067 /nfs/dbraw/zinc/24/90/67/388249067.db2.gz WLDYZGFPRIMRMH-QMMMGPOBSA-N 0 0 203.245 1.012 10 30 BDEERN CCOC(=O)/C=C/c1ccc(C#N)cn1 ZINC000238833283 388258218 /nfs/dbraw/zinc/25/82/18/388258218.db2.gz AMFWMFATXJKTOK-UHFFFAOYSA-N 0 0 202.213 1.530 10 30 BDEERN O=C[C@@H](O)c1cccnc1Br ZINC000575518420 388354675 /nfs/dbraw/zinc/35/46/75/388354675.db2.gz OIWQFQVHQMTCAN-ZCFIWIBFSA-N 0 0 216.034 1.076 10 30 BDEERN C=C[C@@H](C)Nc1nc(F)ncc1Br ZINC000575519904 388355783 /nfs/dbraw/zinc/35/57/83/388355783.db2.gz ZIVKBTMAEBINJE-RXMQYKEDSA-N 0 0 246.083 1.787 10 30 BDEERN O=C(CS)N[C@H]1CCCC(F)(F)C1 ZINC000575521804 388357846 /nfs/dbraw/zinc/35/78/46/388357846.db2.gz LSYJPGRGDRJLNR-LURJTMIESA-N 0 0 209.261 1.610 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000217803618 388382074 /nfs/dbraw/zinc/38/20/74/388382074.db2.gz VHWUSYIRTKBTSH-OPRDCNLKSA-N 0 0 210.277 1.314 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1ccc(C#N)nn1 ZINC000301964748 388617489 /nfs/dbraw/zinc/61/74/89/388617489.db2.gz JTWHANSWTIUSDJ-SCZZXKLOSA-N 0 0 202.261 1.949 10 30 BDEERN CCOC(=O)c1cc(C=O)cc(C#N)c1[N+](=O)[O-] ZINC000575391609 388596353 /nfs/dbraw/zinc/59/63/53/388596353.db2.gz XKMAXRPBQJHGQJ-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)CCCNc1cccc(C#N)n1 ZINC000296464638 388601898 /nfs/dbraw/zinc/60/18/98/388601898.db2.gz JQVHTXCYQFGBFX-UHFFFAOYSA-N 0 0 219.244 1.318 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(OC)c(C=O)c1 ZINC000575392769 388605412 /nfs/dbraw/zinc/60/54/12/388605412.db2.gz ZBODESUOGGCBDD-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)[C@@H](C)N(C)c1ccc(C#N)cc1 ZINC000061953871 388648159 /nfs/dbraw/zinc/64/81/59/388648159.db2.gz PUDIUIYAVLMYRG-SNVBAGLBSA-N 0 0 232.283 1.946 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CCN[C@@H](C#N)C1 ZINC000096102537 388808381 /nfs/dbraw/zinc/80/83/81/388808381.db2.gz PYXOJLZQAZSKFM-RKDXNWHRSA-N 0 0 225.292 1.155 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCCSCC1 ZINC000575465079 388834906 /nfs/dbraw/zinc/83/49/06/388834906.db2.gz CUBWUKZWAVPFJR-JGVFFNPUSA-N 0 0 219.375 1.707 10 30 BDEERN CC#CC[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000649182949 388895311 /nfs/dbraw/zinc/89/53/11/388895311.db2.gz IPUKUOUUYJHXNO-QJPTWQEYSA-N 0 0 223.316 1.313 10 30 BDEERN CC#CC[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000649182948 388895625 /nfs/dbraw/zinc/89/56/25/388895625.db2.gz IPUKUOUUYJHXNO-IJLUTSLNSA-N 0 0 223.316 1.313 10 30 BDEERN C[C@H]1COCCN1c1ccccc1C#N ZINC000035238267 132337789 /nfs/dbraw/zinc/33/77/89/132337789.db2.gz KGSGNZXCGQLTRY-JTQLQIEISA-N 0 0 202.257 1.783 10 30 BDEERN C#Cc1cccc(N(C)C(=O)[C@H](C)COC)c1 ZINC000103394639 533345409 /nfs/dbraw/zinc/34/54/09/533345409.db2.gz MDCNXSOLOLTUKR-LLVKDONJSA-N 0 0 231.295 1.913 10 30 BDEERN CC(C)CCC(=O)N(CC/C(N)=N/O)C(C)C ZINC000042529403 166786912 /nfs/dbraw/zinc/78/69/12/166786912.db2.gz VBOCPOIBUPBUGI-UHFFFAOYSA-N 0 0 243.351 1.796 10 30 BDEERN C[C@@H](C#N)N1CCN(c2ccccn2)CC1 ZINC000039615811 322830504 /nfs/dbraw/zinc/83/05/04/322830504.db2.gz BYCOOEIEDKQYED-NSHDSACASA-N 0 0 216.288 1.116 10 30 BDEERN C[C@H]1CN(c2ncccc2C#N)CCS1 ZINC000135471519 132300471 /nfs/dbraw/zinc/30/04/71/132300471.db2.gz UOZGXMVNCBAUNA-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN Cc1cc(OCC#N)nc(N2CCCCC2)n1 ZINC000003047850 132315493 /nfs/dbraw/zinc/31/54/93/132315493.db2.gz XONJEMQZLILVJC-UHFFFAOYSA-N 0 0 232.287 1.678 10 30 BDEERN C[C@H]1CCc2ccccc2N1CC/C(N)=N/O ZINC000019432757 132324940 /nfs/dbraw/zinc/32/49/40/132324940.db2.gz LZBUUZHSRGVGHX-JTQLQIEISA-N 0 0 233.315 1.964 10 30 BDEERN C[C@H]1CCc2ccccc2N1C/C(N)=N/O ZINC000019504882 132325794 /nfs/dbraw/zinc/32/57/94/132325794.db2.gz JGELDMOVJXHYRC-VIFPVBQESA-N 0 0 219.288 1.574 10 30 BDEERN C[C@@H](C#N)CN1CCN(c2ccccn2)CC1 ZINC000031945829 132334594 /nfs/dbraw/zinc/33/45/94/132334594.db2.gz MKQAFSOPTHYSPK-LBPRGKRZSA-N 0 0 230.315 1.363 10 30 BDEERN C[C@@H]1COCCN1c1ccccc1C#N ZINC000035238266 132337978 /nfs/dbraw/zinc/33/79/78/132337978.db2.gz KGSGNZXCGQLTRY-SNVBAGLBSA-N 0 0 202.257 1.783 10 30 BDEERN N#CCCCN1c2cc(N)ccc2OCC1=O ZINC000035453720 132338571 /nfs/dbraw/zinc/33/85/71/132338571.db2.gz BCILHWDFTPTIGR-UHFFFAOYSA-N 0 0 231.255 1.298 10 30 BDEERN N#Cc1ccc(N2CCC[C@H](O)C2)c(N)c1 ZINC000035674767 132339094 /nfs/dbraw/zinc/33/90/94/132339094.db2.gz DGCYGDBVXRVLSL-JTQLQIEISA-N 0 0 217.272 1.102 10 30 BDEERN C[C@@H]1Oc2ccccc2N(CCC#N)C1=O ZINC000036928469 132343167 /nfs/dbraw/zinc/34/31/67/132343167.db2.gz STDVYUISKNERNT-VIFPVBQESA-N 0 0 216.240 1.714 10 30 BDEERN C[C@H]1CCCCN1c1ncc(N)cc1C#N ZINC000037758776 132345283 /nfs/dbraw/zinc/34/52/83/132345283.db2.gz GYFQXNZLMPWKCL-VIFPVBQESA-N 0 0 216.288 1.914 10 30 BDEERN N#Cc1cc(N)cnc1N1CCCCC1 ZINC000037758789 132345355 /nfs/dbraw/zinc/34/53/55/132345355.db2.gz JMMYRMYVYYIKJF-UHFFFAOYSA-N 0 0 202.261 1.526 10 30 BDEERN COC1CCN(c2ncc(N)cc2C#N)CC1 ZINC000037759070 132345578 /nfs/dbraw/zinc/34/55/78/132345578.db2.gz VGLAVWORNMBFIO-UHFFFAOYSA-N 0 0 232.287 1.151 10 30 BDEERN CC[C@@H]1CN(c2ncc(N)cc2C#N)CCO1 ZINC000037759124 132345643 /nfs/dbraw/zinc/34/56/43/132345643.db2.gz HFOAUKCIFOKCAR-LLVKDONJSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1ccc(N2CCC(=NO)CC2)nn1 ZINC000041045001 132349178 /nfs/dbraw/zinc/34/91/78/132349178.db2.gz NFQVKKRIRNXUHJ-UHFFFAOYSA-N 0 0 206.249 1.215 10 30 BDEERN C[C@@H]1C[C@@H](C)CCN1c1cc(/C(N)=N/O)ccn1 ZINC000051732131 132361777 /nfs/dbraw/zinc/36/17/77/132361777.db2.gz ZRMXGAOMYVKVAV-VHSXEESVSA-N 0 0 248.330 1.801 10 30 BDEERN CCC1CCN(c2ccnc(/C(N)=N/O)c2)CC1 ZINC000061813716 132387255 /nfs/dbraw/zinc/38/72/55/132387255.db2.gz UDXLNRLJHJQEHM-UHFFFAOYSA-N 0 0 248.330 1.803 10 30 BDEERN C[C@@H]1CCCN(c2ccnc(/C(N)=N/O)c2)C1 ZINC000061813577 132387284 /nfs/dbraw/zinc/38/72/84/132387284.db2.gz XJOFNNCWMICTAT-SECBINFHSA-N 0 0 234.303 1.412 10 30 BDEERN O=CCCN1C(=O)CCc2cc([N+](=O)[O-])ccc21 ZINC000062542708 132388010 /nfs/dbraw/zinc/38/80/10/132388010.db2.gz KGSCHTVVXLPJOS-UHFFFAOYSA-N 0 0 248.238 1.463 10 30 BDEERN O=C(NCCC1CCOCC1)[C@H]1CCC(=O)N1 ZINC000329708953 133982078 /nfs/dbraw/zinc/98/20/78/133982078.db2.gz MQBVHNCRKMDFGY-SNVBAGLBSA-N 0 0 240.303 1.879 10 30 BDEERN Cc1cscc1C(=O)N1CCN(C)[C@@H](C#N)C1 ZINC000336059472 134067778 /nfs/dbraw/zinc/06/77/78/134067778.db2.gz FPFBTISQOPKQNO-JTQLQIEISA-N 0 0 249.339 1.336 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000336391440 134145793 /nfs/dbraw/zinc/14/57/93/134145793.db2.gz UJMHEOXMXKCHGT-MWLCHTKSSA-N 0 0 206.289 1.937 10 30 BDEERN C#CCNC(=O)[C@@H](C)N1CCC[C@@H]1c1ccco1 ZINC000116287943 134217053 /nfs/dbraw/zinc/21/70/53/134217053.db2.gz UTXLWMOFRIDVLF-VXGBXAGGSA-N 0 0 246.310 1.554 10 30 BDEERN C[C@@H](C#N)N1CCC[C@](O)(C(F)(F)F)CC1 ZINC000304642087 134238042 /nfs/dbraw/zinc/23/80/42/134238042.db2.gz XABLYCRJTMFWQB-DTWKUNHWSA-N 0 0 236.237 1.678 10 30 BDEERN C[C@@H](CC1CC1)NC(=O)c1cc(C#N)c[nH]1 ZINC000175640056 134286888 /nfs/dbraw/zinc/28/68/88/134286888.db2.gz KRLNGRMPMYHSKK-QMMMGPOBSA-N 0 0 217.272 1.805 10 30 BDEERN C[C@@]1(Nc2ccc(C#N)cn2)CCCOC1 ZINC000221178031 134317007 /nfs/dbraw/zinc/31/70/07/134317007.db2.gz BZAVRLYQALEEAV-GFCCVEGCSA-N 0 0 217.272 1.934 10 30 BDEERN C=C(C)CN(C)Cc1nnc(CC)n1C ZINC000181277867 134335057 /nfs/dbraw/zinc/33/50/57/134335057.db2.gz VXZNFCYXACMJQE-UHFFFAOYSA-N 0 0 208.309 1.385 10 30 BDEERN C[C@H](C#N)N1CCC[C@H](c2nnc3n2CCC3)C1 ZINC000181857569 134339929 /nfs/dbraw/zinc/33/99/29/134339929.db2.gz WVCHCURYYFZQGU-MNOVXSKESA-N 0 0 245.330 1.316 10 30 BDEERN C[C@@H](C#N)N1CCO[C@H](c2ccco2)C1 ZINC000181981391 134341168 /nfs/dbraw/zinc/34/11/68/134341168.db2.gz LOYVYRLVBZMPCM-ONGXEEELSA-N 0 0 206.245 1.565 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cncs1 ZINC000225119649 134351246 /nfs/dbraw/zinc/35/12/46/134351246.db2.gz ZXQYPSPMGODOHZ-HTQZYQBOSA-N 0 0 221.285 1.565 10 30 BDEERN Cc1nn(C)cc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000225121064 134351306 /nfs/dbraw/zinc/35/13/06/134351306.db2.gz RGZSJZNGYBDLKX-KOLCDFICSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000408109073 134394274 /nfs/dbraw/zinc/39/42/74/134394274.db2.gz XBBFNDDBZOBBED-ONGXEEELSA-N 0 0 227.271 1.761 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000408109070 134394449 /nfs/dbraw/zinc/39/44/49/134394449.db2.gz XBBFNDDBZOBBED-KOLCDFICSA-N 0 0 227.271 1.761 10 30 BDEERN CC(C)C(=O)N[C@@H]1CCCN(CC2(C#N)CC2)C1 ZINC000408110910 134395209 /nfs/dbraw/zinc/39/52/09/134395209.db2.gz WPBCDGLCCRNVCC-GFCCVEGCSA-N 0 0 249.358 1.527 10 30 BDEERN C=C(C)C[C@@H](C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188943535 134540704 /nfs/dbraw/zinc/54/07/04/134540704.db2.gz SNYVZRKULGOFMY-MNOVXSKESA-N 0 0 238.331 1.326 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@H]2C#N)n2ncnc2n1 ZINC000408327634 134721515 /nfs/dbraw/zinc/72/15/15/134721515.db2.gz FPUCQZAENXGDBP-UWVGGRQHSA-N 0 0 242.286 1.537 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccco1 ZINC000061889244 134804001 /nfs/dbraw/zinc/80/40/01/134804001.db2.gz VOGVZAAEJRJICN-BDAKNGLRSA-N 0 0 204.229 1.702 10 30 BDEERN Cn1cc([C@H]2[C@@H](C#N)CC(=O)N2C(C)(C)C)cn1 ZINC000407975830 134806285 /nfs/dbraw/zinc/80/62/85/134806285.db2.gz GMDWLJGACLJDNT-BXKDBHETSA-N 0 0 246.314 1.632 10 30 BDEERN C=CC[C@H](CO)Nc1nc(C)cnc1C ZINC000302133677 134856455 /nfs/dbraw/zinc/85/64/55/134856455.db2.gz COULYSXSVNSGBJ-SNVBAGLBSA-N 0 0 207.277 1.442 10 30 BDEERN C=CCCC(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111081066 134965762 /nfs/dbraw/zinc/96/57/62/134965762.db2.gz UYYRLGBCWORDSW-LBPRGKRZSA-N 0 0 249.314 1.077 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000248478024 135013353 /nfs/dbraw/zinc/01/33/53/135013353.db2.gz ZAXHNESVGSEMFD-NXEZZACHSA-N 0 0 204.277 1.501 10 30 BDEERN CS(=O)(=O)OC[C@H]1CCCCC1(F)F ZINC000238850691 135078384 /nfs/dbraw/zinc/07/83/84/135078384.db2.gz CPGQPMOLCRCDSX-SSDOTTSWSA-N 0 0 228.260 1.788 10 30 BDEERN N#C[C@H]1CN(C[C@H]2Cc3ccccc32)CCO1 ZINC000250848200 135092804 /nfs/dbraw/zinc/09/28/04/135092804.db2.gz KEYZNBNHHBEXMB-OLZOCXBDSA-N 0 0 228.295 1.551 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cc[nH]c1 ZINC000259892489 135145086 /nfs/dbraw/zinc/14/50/86/135145086.db2.gz OXBZDBSZLCUERE-WPRPVWTQSA-N 0 0 203.245 1.437 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1cccnc1 ZINC000259931580 135145226 /nfs/dbraw/zinc/14/52/26/135145226.db2.gz KKVQJOFHGKEDSX-NEPJUHHUSA-N 0 0 229.283 1.433 10 30 BDEERN Cc1[nH]nc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1C ZINC000259969290 135146153 /nfs/dbraw/zinc/14/61/53/135146153.db2.gz SVXOFWCCKZUQMR-NXEZZACHSA-N 0 0 232.287 1.449 10 30 BDEERN Cc1noc(C)c1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000260011527 135146355 /nfs/dbraw/zinc/14/63/55/135146355.db2.gz NXZAFASVRDPDPD-VHSXEESVSA-N 0 0 233.271 1.714 10 30 BDEERN Cc1sccc1C(=O)N1CCN(C)[C@@H](C#N)C1 ZINC000295063301 135188805 /nfs/dbraw/zinc/18/88/05/135188805.db2.gz VOKWUPUNZTXBLZ-JTQLQIEISA-N 0 0 249.339 1.336 10 30 BDEERN Cc1cncc(C(=O)N[C@H]2CCC[C@H]2C#N)c1 ZINC000088449134 135521742 /nfs/dbraw/zinc/52/17/42/135521742.db2.gz FATPATARRWKGMH-JQWIXIFHSA-N 0 0 229.283 1.812 10 30 BDEERN C[C@@H]1C[C@H](C)[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)O1 ZINC000407966470 397798347 /nfs/dbraw/zinc/79/83/47/397798347.db2.gz NBPZJXFFZFRJCQ-RNWYCLNJSA-N 0 0 236.315 1.608 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)[nH]c(=O)c1 ZINC000408021665 397814603 /nfs/dbraw/zinc/81/46/03/397814603.db2.gz NSVQQFIAVYLSPU-UWVGGRQHSA-N 0 0 245.282 1.518 10 30 BDEERN COCC1(C(=O)N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000408143713 397935949 /nfs/dbraw/zinc/93/59/49/397935949.db2.gz BPJQKETWXIPFKL-VHSXEESVSA-N 0 0 222.288 1.221 10 30 BDEERN Cc1c[nH]cc(C(=O)N[C@H]2CCC[C@@H]2C#N)c1=O ZINC000408167653 397968693 /nfs/dbraw/zinc/96/86/93/397968693.db2.gz FJHHKFZLQWAYLT-KOLCDFICSA-N 0 0 245.282 1.105 10 30 BDEERN C[C@@H]1CCN(c2nccc(C#N)n2)C[C@@H]1C ZINC000231906117 397976435 /nfs/dbraw/zinc/97/64/35/397976435.db2.gz MIVGGIOKTVHDGN-ZJUUUORDSA-N 0 0 216.288 1.831 10 30 BDEERN CCOC(=O)N=c1ccn(CC#N)cc1 ZINC000584613899 398077892 /nfs/dbraw/zinc/07/78/92/398077892.db2.gz PKANYSTZAWRZEB-UHFFFAOYSA-N 0 0 205.217 1.069 10 30 BDEERN CC(=O)C#CC(=O)OCc1ccccc1 ZINC000584627403 398080375 /nfs/dbraw/zinc/08/03/75/398080375.db2.gz XRQSHIFDWPSSQN-UHFFFAOYSA-N 0 0 202.209 1.322 10 30 BDEERN Cc1n[nH]c(C)c1CN[C@H]1CCC[C@H]1C#N ZINC000061892017 398107537 /nfs/dbraw/zinc/10/75/37/398107537.db2.gz SKLFUJMQCSQSDG-JQWIXIFHSA-N 0 0 218.304 1.808 10 30 BDEERN CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ZINC000002015547 172381817 /nfs/dbraw/zinc/38/18/17/172381817.db2.gz ITEQSCBLCCNACE-UHFFFAOYSA-N 0 0 211.261 1.958 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@H]1CCCCO1 ZINC000301017702 487567787 /nfs/dbraw/zinc/56/77/87/487567787.db2.gz IMEOEZJAIIMHRT-NXEZZACHSA-N 0 0 213.277 1.127 10 30 BDEERN C#CC(=O)Nc1sc(C)cc1C(=O)OCC ZINC000104360494 166109164 /nfs/dbraw/zinc/10/91/64/166109164.db2.gz YSRWJGSPPFINKV-UHFFFAOYSA-N 0 0 237.280 1.805 10 30 BDEERN C#CCNC(=O)N[C@@H](C)COCc1ccccc1 ZINC000173984079 166178982 /nfs/dbraw/zinc/17/89/82/166178982.db2.gz XNEITOGHUVONOL-LBPRGKRZSA-N 0 0 246.310 1.524 10 30 BDEERN C#CCNC(=O)[C@@H](C)Nc1ccccc1CC ZINC000020367306 166182310 /nfs/dbraw/zinc/18/23/10/166182310.db2.gz BJAYWKRCYCLTBI-LLVKDONJSA-N 0 0 230.311 1.799 10 30 BDEERN C#CC[NH2+][C@@](CCC)(C(=O)[O-])c1ccccc1 ZINC000041731238 166189957 /nfs/dbraw/zinc/18/99/57/166189957.db2.gz ZGXCBBCUCILZAS-CQSZACIVSA-N 0 0 231.295 1.989 10 30 BDEERN C#CC[NH2+][C@@]1(C(=O)[O-])C[C@H](C)CC(C)(C)C1 ZINC000041731160 166190676 /nfs/dbraw/zinc/19/06/76/166190676.db2.gz IDBDNQOLPCCFED-MFKMUULPSA-N 0 0 223.316 1.879 10 30 BDEERN C#CCN[C@@H](C(=O)OCC)c1ccc(F)c(C)c1 ZINC000051965517 166191423 /nfs/dbraw/zinc/19/14/23/166191423.db2.gz UYLAAEZIJYMYCZ-CYBMUJFWSA-N 0 0 249.285 1.961 10 30 BDEERN C#CCN[C@H](c1cccs1)c1nccn1C ZINC000037184838 166192769 /nfs/dbraw/zinc/19/27/69/166192769.db2.gz MCRAKJCPDMHYFH-LLVKDONJSA-N 0 0 231.324 1.794 10 30 BDEERN C#CCOc1cc2c(cc1F)CCNC2=O ZINC000090628317 166197863 /nfs/dbraw/zinc/19/78/63/166197863.db2.gz DQSXDCOZRLUCQI-UHFFFAOYSA-N 0 0 219.215 1.124 10 30 BDEERN C=CCCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000156902797 166235146 /nfs/dbraw/zinc/23/51/46/166235146.db2.gz VRSBLUXVGYZDFQ-QWRGUYRKSA-N 0 0 219.284 1.904 10 30 BDEERN C=CCCOCCC(=O)N(C)CCC#N ZINC000037139059 166269030 /nfs/dbraw/zinc/26/90/30/166269030.db2.gz XXTRTJUNKKVJGX-UHFFFAOYSA-N 0 0 210.277 1.341 10 30 BDEERN C=CCN1C(=O)c2ccccc2[C@H]1C(=O)OCC ZINC000064873802 166352422 /nfs/dbraw/zinc/35/24/22/166352422.db2.gz IQVDBYRCTYYVRI-LBPRGKRZSA-N 0 0 245.278 1.933 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1ccccc1 ZINC000020312316 166384134 /nfs/dbraw/zinc/38/41/34/166384134.db2.gz PMPSJIGYOPDUKR-SNVBAGLBSA-N 0 0 204.273 1.789 10 30 BDEERN C=CCNC(=O)[C@H](C)N[C@H](C)c1ccc(C)o1 ZINC000037978105 166388832 /nfs/dbraw/zinc/38/88/32/166388832.db2.gz DYKQEQHYGMXPJR-MNOVXSKESA-N 0 0 236.315 1.929 10 30 BDEERN C=CCNC(=S)NC(=O)CCc1ccccc1 ZINC000040898503 166395805 /nfs/dbraw/zinc/39/58/05/166395805.db2.gz COAJCEDWWJVQAZ-UHFFFAOYSA-N 0 0 248.351 1.796 10 30 BDEERN C=CCNCC(=O)c1cccc(OC)c1 ZINC000041613364 166399023 /nfs/dbraw/zinc/39/90/23/166399023.db2.gz RVOVAOTXPPTFLA-UHFFFAOYSA-N 0 0 205.257 1.654 10 30 BDEERN C=CCNc1ncnc2c(CC)[nH]nc21 ZINC000045806092 166410620 /nfs/dbraw/zinc/41/06/20/166410620.db2.gz XZHSYVORHVEHQJ-UHFFFAOYSA-N 0 0 203.249 1.513 10 30 BDEERN CCN(CC)C(=S)N/N=C/c1ccccn1 ZINC000006594004 169761699 /nfs/dbraw/zinc/76/16/99/169761699.db2.gz QVEJUAHZDHVQOV-UKTHLTGXSA-N 0 0 236.344 1.632 10 30 BDEERN CC(C)NC(=O)NCc1ccccc1C#CCO ZINC000049589755 167076484 /nfs/dbraw/zinc/07/64/84/167076484.db2.gz UWVQRJBAOPRWCE-UHFFFAOYSA-N 0 0 246.310 1.238 10 30 BDEERN CC(C)NC(=O)[C@@H](C#N)Cc1ccccc1 ZINC000044808728 167079191 /nfs/dbraw/zinc/07/91/91/167079191.db2.gz YAFPSUZXMMDPGP-GFCCVEGCSA-N 0 0 216.284 1.893 10 30 BDEERN CC(C)N[C@@H](C#N)CCN1CCOCC1(C)C ZINC000062437343 167129492 /nfs/dbraw/zinc/12/94/92/167129492.db2.gz KKGYTZWEMUCVKV-GFCCVEGCSA-N 0 0 239.363 1.377 10 30 BDEERN CC(C)N[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175708 167136224 /nfs/dbraw/zinc/13/62/24/167136224.db2.gz IYVIXFUXIOCWIF-SNVBAGLBSA-N 0 0 218.256 1.978 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC2CCC2)C1 ZINC000656191547 411197328 /nfs/dbraw/zinc/19/73/28/411197328.db2.gz MWQUNMQLBZDODR-VXGBXAGGSA-N 0 0 239.315 1.659 10 30 BDEERN CC1CCC(O)(CN2CCO[C@H](C#N)C2)CC1 ZINC000130411975 411269946 /nfs/dbraw/zinc/26/99/46/411269946.db2.gz YDEQZHLSLXCYIE-OTTFEQOBSA-N 0 0 238.331 1.152 10 30 BDEERN CC1=CC(=O)N([C@@H](C#N)c2ccccc2)C1=O ZINC000040222221 168092092 /nfs/dbraw/zinc/09/20/92/168092092.db2.gz BZCKOCLMRPWVKO-NSHDSACASA-N 0 0 226.235 1.566 10 30 BDEERN Cc1ccc2c(c1N)C(=O)C(=O)C(C)=C2 ZINC000039096305 168132673 /nfs/dbraw/zinc/13/26/73/168132673.db2.gz LAUXVNLQTBBRHI-UHFFFAOYSA-N 0 0 201.225 1.746 10 30 BDEERN CC1=NOC(=O)/C1=C/c1ccc(O)c(O)c1 ZINC000103586070 168136179 /nfs/dbraw/zinc/13/61/79/168136179.db2.gz AJUHPFBSVRBMSK-XBXARRHUSA-N 0 0 219.196 1.414 10 30 BDEERN CC1CCC(OC(=O)[C@H](N)CS)CC1 ZINC000048633064 168167206 /nfs/dbraw/zinc/16/72/06/168167206.db2.gz PLSGVSSEPDVWAM-AMDVSUOASA-N 0 0 217.334 1.365 10 30 BDEERN CCN(C[C@@H](C)/C(N)=N/O)C(=O)OCC(C)C ZINC000042446206 169877393 /nfs/dbraw/zinc/87/73/93/169877393.db2.gz FVMFJVJBDZTWGV-SECBINFHSA-N 0 0 245.323 1.483 10 30 BDEERN CCN(C[C@@H](C)C#N)c1ncc(N)cc1C#N ZINC000042448144 169878986 /nfs/dbraw/zinc/87/89/86/169878986.db2.gz OCDANDSUNJIAKJ-VIFPVBQESA-N 0 0 229.287 1.521 10 30 BDEERN CCNC(=O)CN(CCC#N)c1ccccc1 ZINC000019428167 170058345 /nfs/dbraw/zinc/05/83/45/170058345.db2.gz XDJYJYRFYCLOBZ-UHFFFAOYSA-N 0 0 231.299 1.543 10 30 BDEERN CCNC(=O)[C@H](C)N(CCC#N)C(C)C ZINC000042530652 170092750 /nfs/dbraw/zinc/09/27/50/170092750.db2.gz WPSQWSGIAGENKD-JTQLQIEISA-N 0 0 211.309 1.135 10 30 BDEERN CCNC(=O)[C@H](C)Nc1ccccc1C#N ZINC000020308336 170097022 /nfs/dbraw/zinc/09/70/22/170097022.db2.gz YKPGHRDISXMASZ-VIFPVBQESA-N 0 0 217.272 1.495 10 30 BDEERN CCNC(=O)c1cc(N(CC)CCC#N)ccn1 ZINC000042454602 170100049 /nfs/dbraw/zinc/10/00/49/170100049.db2.gz XLBJWIMIQAHBMX-UHFFFAOYSA-N 0 0 246.314 1.571 10 30 BDEERN CCN[C@@H](C#N)CCn1nc(C)c(CC)c1C ZINC000062440496 170137647 /nfs/dbraw/zinc/13/76/47/170137647.db2.gz FKJSMYGWDSIAOG-GFCCVEGCSA-N 0 0 234.347 1.954 10 30 BDEERN CCN[C@@H](C#N)Cn1ncc2ccccc21 ZINC000050527916 170137988 /nfs/dbraw/zinc/13/79/88/170137988.db2.gz PLLFVJSLMOVDIL-NSHDSACASA-N 0 0 214.272 1.538 10 30 BDEERN CCN[C@]1(C#N)COc2cc(O)ccc21 ZINC000020379295 170170534 /nfs/dbraw/zinc/17/05/34/170170534.db2.gz XCBSQAACBXBFCE-LLVKDONJSA-N 0 0 204.229 1.113 10 30 BDEERN CCNc1ccnc(C(=O)N(C)[C@@H](C)CC#N)c1 ZINC000063098337 170175500 /nfs/dbraw/zinc/17/55/00/170175500.db2.gz OWOJJXCOOOBXQV-JTQLQIEISA-N 0 0 246.314 1.888 10 30 BDEERN CCOC(=O)C#Cc1cccc(OC)c1 ZINC000095629853 170183618 /nfs/dbraw/zinc/18/36/18/170183618.db2.gz JIZYMAWJGKYVBG-UHFFFAOYSA-N 0 0 204.225 1.610 10 30 BDEERN CCOC(=O)C(=O)Nc1cccc(C)c1C#N ZINC000027862759 170184437 /nfs/dbraw/zinc/18/44/37/170184437.db2.gz MAUIHNBUVJKPOO-UHFFFAOYSA-N 0 0 232.239 1.368 10 30 BDEERN CCOC(=O)CN(C[C@H](C)C#N)C(C)C ZINC000050063405 170217683 /nfs/dbraw/zinc/21/76/83/170217683.db2.gz QXCFLDRGUFPULC-SNVBAGLBSA-N 0 0 212.293 1.420 10 30 BDEERN CCOC(=O)NCc1ccc(C#N)cc1F ZINC000071010506 170242445 /nfs/dbraw/zinc/24/24/45/170242445.db2.gz PPTGJKLTXOWBOQ-UHFFFAOYSA-N 0 0 222.219 1.943 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@H]1c1ccc(C)cc1 ZINC000005857743 170260382 /nfs/dbraw/zinc/26/03/82/170260382.db2.gz UMSHXRVBYUKRDF-GHMZBOCLSA-N 0 0 206.241 1.998 10 30 BDEERN CCOC(=O)c1cn(C)c2oc(C#N)cc2c1=O ZINC000034567656 170300720 /nfs/dbraw/zinc/30/07/20/170300720.db2.gz ZVONHJMRGNWJRI-UHFFFAOYSA-N 0 0 246.222 1.180 10 30 BDEERN CC[C@@H](C#N)N1CCN(C(=O)C2CCCC2)CC1 ZINC000104059709 170659351 /nfs/dbraw/zinc/65/93/51/170659351.db2.gz VODSERZHSULGIF-ZDUSSCGKSA-N 0 0 249.358 1.623 10 30 BDEERN CC[C@@H](NC(=O)C/C(N)=N/O)C1CCCCC1 ZINC000052344530 170874696 /nfs/dbraw/zinc/87/46/96/170874696.db2.gz YKZOWIOHBPQPBO-SNVBAGLBSA-N 0 0 241.335 1.598 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H]1CCC[C@@H]1OC ZINC000050374289 171218617 /nfs/dbraw/zinc/21/86/17/171218617.db2.gz LEGKYYBZTRANAY-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@H](C)CN(C)c1ccc(/C(N)=N/O)cn1 ZINC000037173293 171275942 /nfs/dbraw/zinc/27/59/42/171275942.db2.gz FWNRJEHZVHHZOE-VIFPVBQESA-N 0 0 236.319 1.658 10 30 BDEERN CC[C@H](C)NC(=O)[C@H](C)N(CCC#N)C(C)C ZINC000042530642 171333082 /nfs/dbraw/zinc/33/30/82/171333082.db2.gz FLXDQOVHLWOKFP-RYUDHWBXSA-N 0 0 239.363 1.914 10 30 BDEERN CC[C@H](C)NC(=O)c1cccc(C#CCCO)c1 ZINC000037567003 171337440 /nfs/dbraw/zinc/33/74/40/171337440.db2.gz KBVPTUOKIVFTBY-LBPRGKRZSA-N 0 0 245.322 1.949 10 30 BDEERN CCc1[nH]c2c(nc[nH]c2=S)c1C#N ZINC000033966349 171731901 /nfs/dbraw/zinc/73/19/01/171731901.db2.gz BNUKXVKZXSFFLM-UHFFFAOYSA-N 0 0 204.258 1.681 10 30 BDEERN CCc1nc2ccc(C#N)cc2c(=O)n1C ZINC000039101644 172011633 /nfs/dbraw/zinc/01/16/33/172011633.db2.gz WQUQSVZGVDFGBN-UHFFFAOYSA-N 0 0 213.240 1.368 10 30 BDEERN CCc1nccn1Cc1ccccc1C#CCO ZINC000049619710 172026797 /nfs/dbraw/zinc/02/67/97/172026797.db2.gz YSMRGUPUKSMSDK-UHFFFAOYSA-N 0 0 240.306 1.838 10 30 BDEERN CCc1nccn1Cc1ccc(C#CC[NH3+])cc1 ZINC000049610281 172027691 /nfs/dbraw/zinc/02/76/91/172027691.db2.gz LFIYNJNCXAZENV-UHFFFAOYSA-N 0 0 239.322 1.804 10 30 BDEERN CCC1N=NC(=S)N1N=Cc1ccccn1 ZINC000013113958 172062294 /nfs/dbraw/zinc/06/22/94/172062294.db2.gz ZPRIGUHDSBGQJQ-GHXNOFRVSA-N 0 0 233.300 1.406 10 30 BDEERN CCn1cc(N)cc1C(=O)N(C)CCC#N ZINC000036862279 172178479 /nfs/dbraw/zinc/17/84/79/172178479.db2.gz PLNWXOCYWIRMST-UHFFFAOYSA-N 0 0 220.276 1.076 10 30 BDEERN CCn1ccnc1N1CCC(=NO)CC1 ZINC000050608164 172225244 /nfs/dbraw/zinc/22/52/44/172225244.db2.gz VAUZGANGFMERNQ-UHFFFAOYSA-N 0 0 208.265 1.333 10 30 BDEERN CN(C)C(=O)CCCN(C)c1ccc(C#N)cc1 ZINC000061955453 172356869 /nfs/dbraw/zinc/35/68/69/172356869.db2.gz HTQBNLNUFQQOSV-UHFFFAOYSA-N 0 0 245.326 1.863 10 30 BDEERN CN(C)c1ccc(C(=O)OCC#N)cc1N ZINC000041047844 172550977 /nfs/dbraw/zinc/55/09/77/172550977.db2.gz ZPVTZSPEFFNSAV-UHFFFAOYSA-N 0 0 219.244 1.015 10 30 BDEERN CN(CCC#N)c1ncc([N+](=O)[O-])cc1C#N ZINC000048935237 172666212 /nfs/dbraw/zinc/66/62/12/172666212.db2.gz PXRVBYADRAQRSD-UHFFFAOYSA-N 0 0 231.215 1.211 10 30 BDEERN CN(C[C@@H]1CCCC[C@@H]1O)c1nccc(C#N)n1 ZINC000295030682 172809607 /nfs/dbraw/zinc/80/96/07/172809607.db2.gz NBIHEOLZJMLFGY-JQWIXIFHSA-N 0 0 246.314 1.336 10 30 BDEERN CN(Cc1ccccn1)Cc1cccnc1C#N ZINC000061664319 172881507 /nfs/dbraw/zinc/88/15/07/172881507.db2.gz FETVIDNTVNTFEQ-UHFFFAOYSA-N 0 0 238.294 1.980 10 30 BDEERN CN(c1ccccc1F)S(=O)(=O)CC#N ZINC000050009237 172949935 /nfs/dbraw/zinc/94/99/35/172949935.db2.gz OZRDJEDTHSYCEV-UHFFFAOYSA-N 0 0 228.248 1.115 10 30 BDEERN CN1CCN(Cc2ccccc2)C[C@@H]1CC#N ZINC000022863678 173086489 /nfs/dbraw/zinc/08/64/89/173086489.db2.gz FDLKZNBTKBWWPL-AWEZNQCLSA-N 0 0 229.327 1.716 10 30 BDEERN CN1CCN([C@@H](C#N)c2ccco2)CC1 ZINC000019933843 173092166 /nfs/dbraw/zinc/09/21/66/173092166.db2.gz MLJWYDDEHCHEDI-JTQLQIEISA-N 0 0 205.261 1.092 10 30 BDEERN CN1CCO[C@@H](CNc2ccc(C#N)cc2)C1 ZINC000112012811 173103515 /nfs/dbraw/zinc/10/35/15/173103515.db2.gz MVTPOAPQYXNRNI-ZDUSSCGKSA-N 0 0 231.299 1.301 10 30 BDEERN CNC(=O)CCNc1cc(C#N)ccc1C ZINC000051759332 173260531 /nfs/dbraw/zinc/26/05/31/173260531.db2.gz ZMDANYPPWRJMBI-UHFFFAOYSA-N 0 0 217.272 1.415 10 30 BDEERN CNC(=O)O/N=C/[C@@]1(C)SC[C@H](C)S1 ZINC000038797039 173293259 /nfs/dbraw/zinc/29/32/59/173293259.db2.gz GHFMMRFMDHDOBP-WBHRITSKSA-N 0 0 234.346 1.913 10 30 BDEERN CNC(=O)OCc1ccc2c(c1)C(=O)C=CC2=O ZINC000027847398 173293439 /nfs/dbraw/zinc/29/34/39/173293439.db2.gz VJSDIAZSVNGLBB-UHFFFAOYSA-N 0 0 245.234 1.478 10 30 BDEERN CNC(=O)[C@@H](C)Nc1cc(C#N)ccc1C ZINC000050430340 173295838 /nfs/dbraw/zinc/29/58/38/173295838.db2.gz MPEHTFDIWNHETI-SECBINFHSA-N 0 0 217.272 1.413 10 30 BDEERN CNC(=O)c1cccc(C#N)c1OC1CC1 ZINC000095724837 173311419 /nfs/dbraw/zinc/31/14/19/173311419.db2.gz ZCNVJISCJILBCX-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CN[C@@](C)(C#N)CSc1cc(C)nn1C ZINC000052311779 173440252 /nfs/dbraw/zinc/44/02/52/173440252.db2.gz JAAQRGFIUIEVDO-JTQLQIEISA-N 0 0 224.333 1.322 10 30 BDEERN CN[C@H](C#N)c1ccc(C(=O)OC)cc1 ZINC000037380633 173441846 /nfs/dbraw/zinc/44/18/46/173441846.db2.gz QEQDXBAUKUPOPL-SNVBAGLBSA-N 0 0 204.229 1.257 10 30 BDEERN COC(=O)CCC(=O)Nc1ccccc1C#N ZINC000004480093 173525880 /nfs/dbraw/zinc/52/58/80/173525880.db2.gz PXJDBOAIIAUBLA-UHFFFAOYSA-N 0 0 232.239 1.450 10 30 BDEERN COCC(=O)N(CCC#N)c1ccccc1 ZINC000019488541 174039002 /nfs/dbraw/zinc/03/90/02/174039002.db2.gz GDIYZHKAABXURY-UHFFFAOYSA-N 0 0 218.256 1.580 10 30 BDEERN COCCCN[C@@H](C#N)c1ccccc1 ZINC000019986763 174249596 /nfs/dbraw/zinc/24/95/96/174249596.db2.gz FPCAWLYZKIZRDL-LBPRGKRZSA-N 0 0 204.273 1.877 10 30 BDEERN COCCCN[C@H](C#N)c1ccncc1 ZINC000019986326 174249915 /nfs/dbraw/zinc/24/99/15/174249915.db2.gz KWWNEQRWYMERMV-LLVKDONJSA-N 0 0 205.261 1.272 10 30 BDEERN COCCN(C)Cc1cccnc1C#N ZINC000061664402 174281149 /nfs/dbraw/zinc/28/11/49/174281149.db2.gz KOGPNQCAUZSXCG-UHFFFAOYSA-N 0 0 205.261 1.031 10 30 BDEERN COCCN(c1ccccc1/C(N)=N/O)C1CC1 ZINC000042518378 174302637 /nfs/dbraw/zinc/30/26/37/174302637.db2.gz QXWNZDYCHFISQW-UHFFFAOYSA-N 0 0 249.314 1.396 10 30 BDEERN COCCN(c1cc(C#N)ccn1)[C@H](C)COC ZINC000042610308 174303090 /nfs/dbraw/zinc/30/30/90/174303090.db2.gz BYWCEUDSUFADIP-LLVKDONJSA-N 0 0 249.314 1.441 10 30 BDEERN COc1cc(C#N)ccc1OC[C@H]1CO1 ZINC000022162914 174943629 /nfs/dbraw/zinc/94/36/29/174943629.db2.gz QAIHVGXGYVRHCY-SECBINFHSA-N 0 0 205.213 1.344 10 30 BDEERN COc1ccc(C#CCO)cc1COCC1CC1 ZINC000049621314 175051310 /nfs/dbraw/zinc/05/13/10/175051310.db2.gz LLLLXBVOFXYNBV-UHFFFAOYSA-N 0 0 246.306 1.966 10 30 BDEERN COc1ccc(C)cc1N1C[C@H](C#N)CC1=O ZINC000011894341 175076502 /nfs/dbraw/zinc/07/65/02/175076502.db2.gz VXXXIKGEMLPXSE-JTQLQIEISA-N 0 0 230.267 1.880 10 30 BDEERN COc1ccc(C)cc1N1C[C@@H](C#N)CC1=O ZINC000011894337 175077077 /nfs/dbraw/zinc/07/70/77/175077077.db2.gz VXXXIKGEMLPXSE-SNVBAGLBSA-N 0 0 230.267 1.880 10 30 BDEERN COc1ccc(CCN[C@@H](C)C#N)cc1 ZINC000020177542 175091574 /nfs/dbraw/zinc/09/15/74/175091574.db2.gz PVOBOPSNQYHXIK-JTQLQIEISA-N 0 0 204.273 1.739 10 30 BDEERN COc1ccc(CN[C@H](C)C#N)cc1OC ZINC000020177580 175111401 /nfs/dbraw/zinc/11/14/01/175111401.db2.gz PDCVNUSGKZBXJR-SECBINFHSA-N 0 0 220.272 1.705 10 30 BDEERN COc1ccc(COCCC/C(N)=N/O)cc1 ZINC000019965674 175113641 /nfs/dbraw/zinc/11/36/41/175113641.db2.gz DCOWQRARTCESBP-UHFFFAOYSA-N 0 0 238.287 1.738 10 30 BDEERN COc1ccc(N(C)C[C@]2(C=O)CCOC2)cc1 ZINC000051178577 175136261 /nfs/dbraw/zinc/13/62/61/175136261.db2.gz JIXVZQBCXYPVID-AWEZNQCLSA-N 0 0 249.310 1.737 10 30 BDEERN COc1ccc(NCC(=O)NCCC#N)cc1C ZINC000049530215 175150819 /nfs/dbraw/zinc/15/08/19/175150819.db2.gz NPBVYLSCLLJWAR-UHFFFAOYSA-N 0 0 247.298 1.445 10 30 BDEERN COc1ccc2c(c1)c(=O)cc(C)n2CC#N ZINC000040174225 175217901 /nfs/dbraw/zinc/21/79/01/175217901.db2.gz NQSAYBSUFATHHM-UHFFFAOYSA-N 0 0 228.251 1.842 10 30 BDEERN COc1ccc2cc(C#N)c(=O)n(C)c2c1 ZINC000011728025 175224089 /nfs/dbraw/zinc/22/40/89/175224089.db2.gz XPHJGUJVTKDYME-UHFFFAOYSA-N 0 0 214.224 1.419 10 30 BDEERN COc1cccc(COCCC/C(N)=N/O)c1 ZINC000019519405 175270060 /nfs/dbraw/zinc/27/00/60/175270060.db2.gz PEGHNAWTNMKSMI-UHFFFAOYSA-N 0 0 238.287 1.738 10 30 BDEERN COc1cccc(Cc2noc(CC#N)n2)c1 ZINC000073641262 175273832 /nfs/dbraw/zinc/27/38/32/175273832.db2.gz PLGDFBNHWKOYLA-UHFFFAOYSA-N 0 0 229.239 1.735 10 30 BDEERN COc1cccc(OCCC/C(N)=N/O)c1 ZINC000019435100 175283346 /nfs/dbraw/zinc/28/33/46/175283346.db2.gz BWHXXLDIQJSTFB-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN COc1ccccc1-c1nc(CC#N)no1 ZINC000071519212 175310918 /nfs/dbraw/zinc/31/09/18/175310918.db2.gz PFNHXJOLKMEABS-UHFFFAOYSA-N 0 0 215.212 1.811 10 30 BDEERN COc1ccccc1C=Nn1cn[nH]c1=S ZINC000035167245 175315890 /nfs/dbraw/zinc/31/58/90/175315890.db2.gz JPNBBYSSRVPJMQ-SDQBBNPISA-N 0 0 234.284 1.831 10 30 BDEERN COc1ccccc1CCN1C[C@@H](C#N)CC1=O ZINC000011894005 175322294 /nfs/dbraw/zinc/32/22/94/175322294.db2.gz NNVYIMLGEVVYHC-LLVKDONJSA-N 0 0 244.294 1.610 10 30 BDEERN COc1ccccc1CCc1nc(CC#N)no1 ZINC000071557020 175325236 /nfs/dbraw/zinc/32/52/36/175325236.db2.gz RXNCMABAVKOUKB-UHFFFAOYSA-N 0 0 243.266 1.929 10 30 BDEERN COc1ccccc1OCCC/C(N)=N/O ZINC000019505861 175341054 /nfs/dbraw/zinc/34/10/54/175341054.db2.gz DSDZNRDBGCKEDR-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN C[C@@H](C#N)CN(C)Cc1cccnc1N ZINC000052725078 175596254 /nfs/dbraw/zinc/59/62/54/175596254.db2.gz NFNXKXZCDSCPGC-VIFPVBQESA-N 0 0 204.277 1.255 10 30 BDEERN C[C@@H](C#N)CNC(=O)[C@@H]1CNc2ccccc2O1 ZINC000054158120 175596434 /nfs/dbraw/zinc/59/64/34/175596434.db2.gz NUJBUADEWGRKMJ-CABZTGNLSA-N 0 0 245.282 1.135 10 30 BDEERN C[C@@H](C#N)NC[C@@H]1Cc2ccccc2O1 ZINC000043515088 175598327 /nfs/dbraw/zinc/59/83/27/175598327.db2.gz DRKQUBXITOLFHX-ONGXEEELSA-N 0 0 202.257 1.492 10 30 BDEERN C[C@@H](Nc1ccc(C#N)cc1N)C(=O)N(C)C ZINC000042561866 175930030 /nfs/dbraw/zinc/93/00/30/175930030.db2.gz YMVDEKKAOAUOIZ-MRVPVSSYSA-N 0 0 232.287 1.029 10 30 BDEERN C[C@@H](Nc1nccnc1C#N)[C@H]1CCCO1 ZINC000054377305 175939264 /nfs/dbraw/zinc/93/92/64/175939264.db2.gz MNOAZJGUTKGGOX-PSASIEDQSA-N 0 0 218.260 1.328 10 30 BDEERN C[C@@H]1CCN(C(=O)C2(/C(N)=N/O)CCCC2)C1 ZINC000044785647 176154175 /nfs/dbraw/zinc/15/41/75/176154175.db2.gz ZCGKMAXRZXXKNE-SECBINFHSA-N 0 0 239.319 1.162 10 30 BDEERN C[C@@H]1C[C@H]1NC(=O)c1ccccc1C#CCCO ZINC000052299464 176445025 /nfs/dbraw/zinc/44/50/25/176445025.db2.gz FWBXPMGXGWAKFK-BXUZGUMPSA-N 0 0 243.306 1.559 10 30 BDEERN C[C@@](C#N)(NN)c1ccc(Br)s1 ZINC000057535339 176508542 /nfs/dbraw/zinc/50/85/42/176508542.db2.gz UMPNTOCYJCULNA-ZETCQYMHSA-N 0 0 246.133 1.713 10 30 BDEERN C[C@@H](Oc1cccc(F)c1C#N)[C@H](C)O ZINC000087139064 177005847 /nfs/dbraw/zinc/00/58/47/177005847.db2.gz KHILMKPXCBYYTI-JGVFFNPUSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@H](c1ccccc1)N1C[C@H](C=O)CC1=O ZINC000085210340 177039908 /nfs/dbraw/zinc/03/99/08/177039908.db2.gz PDZTVJWNDHOJNS-GHMZBOCLSA-N 0 0 217.268 1.795 10 30 BDEERN C[C@H]1CCCC[C@@]1(C#N)N1CCOCC1 ZINC000037357450 177084055 /nfs/dbraw/zinc/08/40/55/177084055.db2.gz DGJURKOQCQPRCK-RYUDHWBXSA-N 0 0 208.305 1.791 10 30 BDEERN C[C@H]1CCCC[C@H]1OCC/C(N)=N/O ZINC000019434476 177089717 /nfs/dbraw/zinc/08/97/17/177089717.db2.gz YMNIQJQTQRBEIH-DTWKUNHWSA-N 0 0 200.282 1.718 10 30 BDEERN C[C@H]1CCCC[C@]1(C#N)N1CCOCC1 ZINC000037357456 177090699 /nfs/dbraw/zinc/09/06/99/177090699.db2.gz DGJURKOQCQPRCK-NWDGAFQWSA-N 0 0 208.305 1.791 10 30 BDEERN C[C@H]1CCCN(c2ccnc(/C(N)=N/O)c2)CC1 ZINC000104350455 177104850 /nfs/dbraw/zinc/10/48/50/177104850.db2.gz PVYRYSYBMWHWBZ-JTQLQIEISA-N 0 0 248.330 1.803 10 30 BDEERN C[C@H]1CCC[C@H](N(C)S(=O)(=O)CC#N)C1 ZINC000044509877 177135424 /nfs/dbraw/zinc/13/54/24/177135424.db2.gz AFYSKVIZIQFLEE-UWVGGRQHSA-N 0 0 230.333 1.350 10 30 BDEERN C[C@H]1C[N@H+](Cc2cccnc2C#N)C[C@@H]1C(=O)[O-] ZINC000104211192 177266363 /nfs/dbraw/zinc/26/63/63/177266363.db2.gz UNPGHUNCJLGDHO-ONGXEEELSA-N 0 0 245.282 1.106 10 30 BDEERN C[C@H]1CN(S(=O)(=O)CCC#N)CC(C)(C)C1 ZINC000336256687 177273277 /nfs/dbraw/zinc/27/32/77/177273277.db2.gz QAFFLKYVGOBDRZ-SNVBAGLBSA-N 0 0 244.360 1.598 10 30 BDEERN C[C@H]1CN(c2ccc(N)cc2C#N)CCCO1 ZINC000061916711 177277492 /nfs/dbraw/zinc/27/74/92/177277492.db2.gz LHHSGHNYVKMUMD-JTQLQIEISA-N 0 0 231.299 1.756 10 30 BDEERN C[C@H]1NC(=O)CC[C@@H]1Nc1ccc(C#N)cc1 ZINC000281757130 177393561 /nfs/dbraw/zinc/39/35/61/177393561.db2.gz YISYSYXYBZTVCP-SKDRFNHKSA-N 0 0 229.283 1.637 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)CCC1CC1 ZINC000400952462 226352477 /nfs/dbraw/zinc/35/24/77/226352477.db2.gz CVPVUQACTLZKNR-GHMZBOCLSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1nc(C=NCCc2c[nH]cn2)c[nH]1 ZINC000238531573 487667046 /nfs/dbraw/zinc/66/70/46/487667046.db2.gz VBGJWWNQUDSCAA-VZUCSPMQSA-N 0 0 203.249 1.103 10 30 BDEERN C[C@H]1CC[C@@H](O)CN1c1ncccc1C#N ZINC000399282648 262781440 /nfs/dbraw/zinc/78/14/40/262781440.db2.gz YYSCGQGBIMDHCH-GXSJLCMTSA-N 0 0 217.272 1.303 10 30 BDEERN COc1cccc2c1ccnc2C(N)=NO ZINC000521400816 262779158 /nfs/dbraw/zinc/77/91/58/262779158.db2.gz CEGDZQSPOQIPCL-UHFFFAOYSA-N 0 0 217.228 1.338 10 30 BDEERN C[C@H]1CC[C@@H](O)CN1c1ccc(C#N)cn1 ZINC000399250843 267223075 /nfs/dbraw/zinc/22/30/75/267223075.db2.gz KAKGWCJPESAMOJ-GXSJLCMTSA-N 0 0 217.272 1.303 10 30 BDEERN Cc1cc(N2C[C@H](C)O[C@@H](C)C2)c(C#N)cn1 ZINC000399509908 267343065 /nfs/dbraw/zinc/34/30/65/267343065.db2.gz LETDPWHRRHVHMB-QWRGUYRKSA-N 0 0 231.299 1.875 10 30 BDEERN C=CCOC(=O)c1ccc2[nH]cnc2c1 ZINC000146355414 487810126 /nfs/dbraw/zinc/81/01/26/487810126.db2.gz FUPLRHPIEFZROQ-UHFFFAOYSA-N 0 0 202.213 1.906 10 30 BDEERN C(=N\CC1CC1)\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536958646 323970491 /nfs/dbraw/zinc/97/04/91/323970491.db2.gz JNPVQFSDWJZLSI-RYPVXOHGSA-N 0 0 234.303 1.144 10 30 BDEERN Cc1cc(=O)c(C(=O)N[C@H]2CCC[C@@H]2C#N)c[nH]1 ZINC000225291067 324197656 /nfs/dbraw/zinc/19/76/56/324197656.db2.gz ZHVKZTJSEVEIFG-KOLCDFICSA-N 0 0 245.282 1.105 10 30 BDEERN C[C@H](C#N)NC(=O)c1nn(C)c2ccccc12 ZINC000231898822 325108547 /nfs/dbraw/zinc/10/85/47/325108547.db2.gz SXZNITDEHXHLJX-MRVPVSSYSA-N 0 0 228.255 1.215 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1cc(C#N)ccn1 ZINC000134559116 325365370 /nfs/dbraw/zinc/36/53/70/325365370.db2.gz LWRXYFMSWWTYDB-WPRPVWTQSA-N 0 0 203.245 1.543 10 30 BDEERN C=CC1CC[NH+](Cc2oncc2C(=O)[O-])CC1 ZINC000567173437 326129296 /nfs/dbraw/zinc/12/92/96/326129296.db2.gz ZQFXLVMNWVWSAB-UHFFFAOYSA-N 0 0 236.271 1.771 10 30 BDEERN CC(C)c1csc(COS(C)(=O)=O)n1 ZINC000220847253 488058958 /nfs/dbraw/zinc/05/89/58/488058958.db2.gz GKSYBOJMUPWOGV-UHFFFAOYSA-N 0 0 235.330 1.743 10 30 BDEERN CC[C@H](O)CC#Cc1nc(C)n(C)c1[N+](=O)[O-] ZINC000584639571 490181850 /nfs/dbraw/zinc/18/18/50/490181850.db2.gz HOCRKWJAICPYTP-VIFPVBQESA-N 0 0 237.259 1.149 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@@H](CCCC)NC1=S ZINC000757133339 582509547 /nfs/dbraw/zinc/50/95/47/582509547.db2.gz HWROZTNRPYQHNA-RKDXNWHRSA-N 0 0 226.345 1.836 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H](S)CO1 ZINC000757166318 582547474 /nfs/dbraw/zinc/54/74/74/582547474.db2.gz SHTPXTDXESTPCU-LURJTMIESA-N 0 0 205.279 1.467 10 30 BDEERN C[C@H](O)C#CC(=O)OCc1ccccc1 ZINC000040443192 518183676 /nfs/dbraw/zinc/18/36/76/518183676.db2.gz GTDOOLQKHXLZHQ-JTQLQIEISA-N 0 0 204.225 1.114 10 30 BDEERN C#CCOCn1nc(C)c(Br)c1C ZINC000062701679 518313960 /nfs/dbraw/zinc/31/39/60/518313960.db2.gz ODSUQWOKXCYEIO-UHFFFAOYSA-N 0 0 243.104 1.870 10 30 BDEERN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408368194 534360265 /nfs/dbraw/zinc/36/02/65/534360265.db2.gz DHSPQLDVEDWWOS-UMSGYPCISA-N 0 0 248.326 1.776 10 30 BDEERN C=C(Cl)CN1CCO[C@H](Cn2cccn2)C1 ZINC000105920885 534438948 /nfs/dbraw/zinc/43/89/48/534438948.db2.gz KKGJWQZYTMABEB-NSHDSACASA-N 0 0 241.722 1.336 10 30 BDEERN CC(=O)N[C@H](C#N)c1c(F)cccc1F ZINC000095532476 519691971 /nfs/dbraw/zinc/69/19/71/519691971.db2.gz STUAKGIWANXDBC-SECBINFHSA-N 0 0 210.183 1.666 10 30 BDEERN CCn1cc([C@@H]2OCCC[C@H]2C=O)cn1 ZINC000390822017 523469064 /nfs/dbraw/zinc/46/90/64/523469064.db2.gz HQGFWHZRZTYHGL-GXSJLCMTSA-N 0 0 208.261 1.570 10 30 BDEERN C=CCN(CCO)c1cc(CC)nc(C)n1 ZINC000163800440 534833910 /nfs/dbraw/zinc/83/39/10/534833910.db2.gz BMQAPQMTAWDXLO-UHFFFAOYSA-N 0 0 221.304 1.332 10 30 BDEERN Cc1c2c(ccc1[C@@H](C)C=O)C(=O)OC2 ZINC000113484884 525934073 /nfs/dbraw/zinc/93/40/73/525934073.db2.gz AHDVGTFQMRQEST-ZETCQYMHSA-N 0 0 204.225 1.968 10 30 BDEERN C=C(Cl)CN1CC[S@](=O)CC[C@@H]1C ZINC000306276128 526886851 /nfs/dbraw/zinc/88/68/51/526886851.db2.gz RORDLSXCGKTGMR-TVQRCGJNSA-N 0 0 221.753 1.582 10 30 BDEERN C#CC[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000307201408 527164943 /nfs/dbraw/zinc/16/49/43/527164943.db2.gz COCRLKAZOXBNCU-SNVBAGLBSA-N 0 0 225.288 1.646 10 30 BDEERN CC(C)(C#N)N1CCCN(C(=O)C2CC2)CC1 ZINC000121234977 534999878 /nfs/dbraw/zinc/99/98/78/534999878.db2.gz FGBPUOSTKNFOIQ-UHFFFAOYSA-N 0 0 235.331 1.233 10 30 BDEERN CCO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408335830 535433309 /nfs/dbraw/zinc/43/33/09/535433309.db2.gz WUHBRXSITCCQKJ-XWLWVQCSSA-N 0 0 222.288 1.220 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N(CC)CC#N ZINC000408269541 535932927 /nfs/dbraw/zinc/93/29/27/535932927.db2.gz KDRQCCSHHBZGKE-MNOVXSKESA-N 0 0 224.304 1.564 10 30 BDEERN Cc1nn(CC2(C#N)CCCC2)cc1N ZINC000704919541 582950029 /nfs/dbraw/zinc/95/00/29/582950029.db2.gz TUSRDERFRVLFGC-UHFFFAOYSA-N 0 0 204.277 1.858 10 30 BDEERN C=C[C@]1(C)CC[C@@H]2[C@H](C)C(=O)NC(=N)N21 ZINC000032297282 574414061 /nfs/dbraw/zinc/41/40/61/574414061.db2.gz JICZMZVYTMAXGX-VAOFZXAKSA-N 0 0 207.277 1.096 10 30 endogenous,in-man BDEERN C[C@H](S)COCCNC(=O)OC(C)(C)C ZINC000757159455 582540676 /nfs/dbraw/zinc/54/06/76/582540676.db2.gz KTBJPOYQTSOEIG-QMMMGPOBSA-N 0 0 235.349 1.846 10 30 BDEERN CN(C)/C=C1/CCc2ncccc2C1=O ZINC000201835244 583143604 /nfs/dbraw/zinc/14/36/04/583143604.db2.gz KQNXDHOZDKOGMV-HJWRWDBZSA-N 0 0 202.257 1.656 10 30 BDEERN Cc1nc(C#N)sc1-c1cnccn1 ZINC000669380974 583381614 /nfs/dbraw/zinc/38/16/14/583381614.db2.gz UQTICOFFSHZGSR-UHFFFAOYSA-N 0 0 202.242 1.780 10 30 BDEERN COC[C@H](C)C(=O)Oc1ccc(C#N)cc1 ZINC000103356355 585096739 /nfs/dbraw/zinc/09/67/39/585096739.db2.gz GLUHTTHEKZAOFF-VIFPVBQESA-N 0 0 219.240 1.746 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)OCC2(CC#N)CC2)O1 ZINC000125396640 590163177 /nfs/dbraw/zinc/16/31/77/590163177.db2.gz PVHSQLAZBRMGRN-UWVGGRQHSA-N 0 0 223.272 1.791 10 30 BDEERN C#CCCCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000128182505 590917890 /nfs/dbraw/zinc/91/78/90/590917890.db2.gz NUNAQCVEHBIQKC-GHMZBOCLSA-N 0 0 209.289 1.474 10 30 BDEERN C[C@@H](O)c1ccn(Cc2cccc(C#N)c2)n1 ZINC000128865600 591170422 /nfs/dbraw/zinc/17/04/22/591170422.db2.gz SBWXIPFOOCWMMC-SNVBAGLBSA-N 0 0 227.267 1.856 10 30 BDEERN C#CCN(CCC)c1cc[nH+]cc1C(=O)[O-] ZINC000130209804 591448318 /nfs/dbraw/zinc/44/83/18/591448318.db2.gz NQTPWGLGLZYZET-UHFFFAOYSA-N 0 0 218.256 1.629 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cnccc2C#N)C1 ZINC000135697372 592032919 /nfs/dbraw/zinc/03/29/19/592032919.db2.gz DJMMBATVLDRPTD-GFCCVEGCSA-N 0 0 229.283 1.759 10 30 BDEERN Cn1c(Cl)cnc1CN[C@H]1CCC[C@H]1C#N ZINC000301021375 592527065 /nfs/dbraw/zinc/52/70/65/592527065.db2.gz NOOXBLCUHWLGJR-IUCAKERBSA-N 0 0 238.722 1.855 10 30 BDEERN Cc1ccnc(N[C@@H](C)[C@@H](C)O)c1C#N ZINC000336758823 635284288 /nfs/dbraw/zinc/28/42/88/635284288.db2.gz JZSAWNBWPUYTIM-DTWKUNHWSA-N 0 0 205.261 1.443 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000233294045 635532758 /nfs/dbraw/zinc/53/27/58/635532758.db2.gz DQTCWZUODLGHMV-OUAUKWLOSA-N 0 0 224.304 1.610 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H](C#N)C1 ZINC000233932951 635544084 /nfs/dbraw/zinc/54/40/84/635544084.db2.gz JEXMTBBACVDEDI-SRVKXCTJSA-N 0 0 236.315 1.564 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)Nc1n[nH]cc1C#N ZINC000233944434 635544835 /nfs/dbraw/zinc/54/48/35/635544835.db2.gz VFBGDFXIVZQFTF-IUCAKERBSA-N 0 0 234.259 1.035 10 30 BDEERN CN(CC#N)S(=O)(=O)/C=C\c1ccccc1 ZINC000255469969 631736225 /nfs/dbraw/zinc/73/62/25/631736225.db2.gz AHEQPRQPRJHIOL-YFHOEESVSA-N 0 0 236.296 1.442 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2ccnc(C#N)n2)C1 ZINC000310492853 632749070 /nfs/dbraw/zinc/74/90/70/632749070.db2.gz GIGUKJKHIIUZRQ-SNVBAGLBSA-N 0 0 230.271 1.154 10 30 BDEERN CCCOCCOC(=O)N[C@H]1CCC[C@H]1C#N ZINC000310588577 632759821 /nfs/dbraw/zinc/75/98/21/632759821.db2.gz XJKUALMIRDBNSD-QWRGUYRKSA-N 0 0 240.303 1.831 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H](C)c1cccc(O)c1 ZINC000930908103 634166541 /nfs/dbraw/zinc/16/65/41/634166541.db2.gz QNJMXNGXQZWUGP-BDAKNGLRSA-N 0 0 218.256 1.524 10 30 BDEERN C#CCNC(=O)NC1CCC(CC)CC1 ZINC000079428710 636370607 /nfs/dbraw/zinc/37/06/07/636370607.db2.gz JEIYBXCQOPHLKL-UHFFFAOYSA-N 0 0 208.305 1.888 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000343810836 636777257 /nfs/dbraw/zinc/77/72/57/636777257.db2.gz SZMXTSMRYSOMPI-JGVFFNPUSA-N 0 0 235.243 1.648 10 30 BDEERN CC(=O)/C(=C/N(C)C)c1ncccc1[N+](=O)[O-] ZINC000059595089 640818031 /nfs/dbraw/zinc/81/80/31/640818031.db2.gz SXQGLTZUHZWBCH-CLFYSBASSA-N 0 0 235.243 1.481 10 30 BDEERN C#CC1CCN(c2ccc(C=O)o2)CC1 ZINC000675064588 640964008 /nfs/dbraw/zinc/96/40/08/640964008.db2.gz OCMZGOZSAHYSPO-UHFFFAOYSA-N 0 0 203.241 1.942 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccnc(F)c1 ZINC000061890332 641005292 /nfs/dbraw/zinc/00/52/92/641005292.db2.gz VFLZDQVJNDUAJW-VHSXEESVSA-N 0 0 233.246 1.643 10 30 BDEERN CCOC[C@H](C)OC(=O)CSCC#N ZINC000190749031 641883986 /nfs/dbraw/zinc/88/39/86/641883986.db2.gz DUPVUENUYNAUBE-QMMMGPOBSA-N 0 0 217.290 1.211 10 30 BDEERN C[C@H]1OCCC[C@H]1C(=O)N1CCC(C#N)CC1 ZINC000190738960 641884436 /nfs/dbraw/zinc/88/44/36/641884436.db2.gz ZKKMSHYGANUXRY-ZYHUDNBSSA-N 0 0 236.315 1.564 10 30 BDEERN C=CCOCCCC(=O)O[C@H](C)[C@H]1CCOC1 ZINC000175217948 642662767 /nfs/dbraw/zinc/66/27/67/642662767.db2.gz VLTLNMVUVZUPJU-NEPJUHHUSA-N 0 0 242.315 1.937 10 30 BDEERN C=CCOCCCC(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000175217902 642663259 /nfs/dbraw/zinc/66/32/59/642663259.db2.gz VLTLNMVUVZUPJU-NWDGAFQWSA-N 0 0 242.315 1.937 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@](C)(C#N)CC ZINC000233944397 642711726 /nfs/dbraw/zinc/71/17/26/642711726.db2.gz VPEYVDQJESJRKF-JBLDHEPKSA-N 0 0 224.304 1.610 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)N(CC)CC#N ZINC000234120697 643495274 /nfs/dbraw/zinc/49/52/74/643495274.db2.gz SSBQQSHWKNPKCV-NXEZZACHSA-N 0 0 210.277 1.174 10 30 BDEERN C#CC(C)(C)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000234132520 643507315 /nfs/dbraw/zinc/50/73/15/643507315.db2.gz DYOPUUBMRNOGES-NXEZZACHSA-N 0 0 209.289 1.330 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccnc(Cl)c1 ZINC000255598186 643871745 /nfs/dbraw/zinc/87/17/45/643871745.db2.gz PVPJOXFGWKRHOV-YAJNLLPGSA-N 0 0 235.674 1.776 10 30 BDEERN COC(=O)[C@@H]1C[C@H]1C(=O)O[C@H](C)C(C)(C)C#N ZINC000245520719 644528671 /nfs/dbraw/zinc/52/86/71/644528671.db2.gz BUMBUNYJEKMAGQ-IWSPIJDZSA-N 0 0 239.271 1.277 10 30 BDEERN C=CC[N@@H+](CC(=O)[O-])C[C@@H]1Cc2ccccc21 ZINC000092465696 644658282 /nfs/dbraw/zinc/65/82/82/644658282.db2.gz HDCGFTQVLXMVOD-LBPRGKRZSA-N 0 0 231.295 1.899 10 30 BDEERN N#C[C@H]1CCCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000251385160 644802850 /nfs/dbraw/zinc/80/28/50/644802850.db2.gz QLEYJBSXKXSFMO-WISYIIOYSA-N 0 0 218.300 1.795 10 30 BDEERN Cc1nn(C)c(C)c1/C=C\C(=O)c1cnn(C)c1 ZINC000096569023 644821401 /nfs/dbraw/zinc/82/14/01/644821401.db2.gz SOCXCHJJNDUUIV-WAYWQWQTSA-N 0 0 244.298 1.667 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CF)C1 ZINC000711443954 712300960 /nfs/dbraw/zinc/30/09/60/712300960.db2.gz GERQTQOIZOHTSN-IUCAKERBSA-N 0 0 201.241 1.307 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CF)C1 ZINC000711443953 712300485 /nfs/dbraw/zinc/30/04/85/712300485.db2.gz GERQTQOIZOHTSN-DTWKUNHWSA-N 0 0 201.241 1.307 10 30 BDEERN C#CCCCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547380 711997191 /nfs/dbraw/zinc/99/71/91/711997191.db2.gz GSGSCYTWEOGZFP-AWEZNQCLSA-N 0 0 243.306 1.658 10 30 BDEERN N#CCCCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700640664 712001293 /nfs/dbraw/zinc/00/12/93/712001293.db2.gz YUPNNHJSCJMVEE-CYBMUJFWSA-N 0 0 244.294 1.548 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)/C=C\c1cccnc1 ZINC000706369740 712144526 /nfs/dbraw/zinc/14/45/26/712144526.db2.gz ACCUAXSTPLVLRB-JSIVBPPZSA-N 0 0 241.294 1.903 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000706811842 712156617 /nfs/dbraw/zinc/15/66/17/712156617.db2.gz WQUZEIZNBAXWDV-WDEREUQCSA-N 0 0 222.288 1.316 10 30 BDEERN C#CCN(C(=O)c1ccc(F)cc1N)C(C)C ZINC000708481988 712194862 /nfs/dbraw/zinc/19/48/62/712194862.db2.gz AYECBOHGZPFIQJ-UHFFFAOYSA-N 0 0 234.274 1.892 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1nccn1C1CC1 ZINC000711733913 712320652 /nfs/dbraw/zinc/32/06/52/712320652.db2.gz WNJDVVDLGTWLPU-CMPLNLGQSA-N 0 0 230.315 2.000 10 30 BDEERN CC[C@H](C#N)C(=O)NC1CC(COC)C1 ZINC000713947490 712474601 /nfs/dbraw/zinc/47/46/01/712474601.db2.gz LBQMJEZZGOZVJL-HWOCKDDLSA-N 0 0 210.277 1.077 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@H]1CCC2(CCC2)O1 ZINC000716944882 712598571 /nfs/dbraw/zinc/59/85/71/712598571.db2.gz UIVGGKCOISMJJA-NXEZZACHSA-N 0 0 222.288 1.506 10 30 BDEERN C#CCC[C@H](O)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000717896798 712732181 /nfs/dbraw/zinc/73/21/81/712732181.db2.gz AMYDARBZDKMTOP-GRYCIOLGSA-N 0 0 223.316 1.313 10 30 BDEERN C#CCCCCC[N@H+]1CC[C@](C)(C(=O)[O-])C1 ZINC000686685833 976117233 /nfs/dbraw/zinc/11/72/33/976117233.db2.gz QOODAOYNPYOJCI-ZDUSSCGKSA-N 0 0 223.316 1.977 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H]1CCN1C(C)(C)C)C(=O)[O-] ZINC000689983841 976272614 /nfs/dbraw/zinc/27/26/14/976272614.db2.gz YLNIFCMMJMNXOT-NXEZZACHSA-N 0 0 226.320 1.088 10 30 BDEERN C=C[C@H]([NH2+]CC[C@H]1CC1(F)F)C(=O)[O-] ZINC000701946977 977054907 /nfs/dbraw/zinc/05/49/07/977054907.db2.gz XXQBXPRSNXMJGG-BQBZGAKWSA-N 0 0 205.204 1.261 10 30 BDEERN C[C@@H]1C[N@H+](CC2(CC#N)CC2)C[C@H]1CC(=O)[O-] ZINC000722623488 978153050 /nfs/dbraw/zinc/15/30/50/978153050.db2.gz YRIRVDFCJHDNKG-GHMZBOCLSA-N 0 0 236.315 1.723 10 30 BDEERN C=C(C)C[NH2+][C@@](CC)(COC)C(=O)[O-] ZINC000328397088 971468691 /nfs/dbraw/zinc/46/86/91/971468691.db2.gz AAURDKDCKTVRPJ-JTQLQIEISA-N 0 0 201.266 1.032 10 30 BDEERN C=C(C)CC[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000379797313 951174930 /nfs/dbraw/zinc/17/49/30/951174930.db2.gz LFWLRRASFNTRPL-WDEREUQCSA-N 0 0 211.305 1.995 10 30 BDEERN N#CCCOCC[N@@H+](CC(=O)[O-])C1CCCC1 ZINC000385324647 971995369 /nfs/dbraw/zinc/99/53/69/971995369.db2.gz SGTPYSHCZGEMFC-UHFFFAOYSA-N 0 0 240.303 1.246 10 30 BDEERN C[C@@H]1CC[N@H+](CCCCC#N)C[C@H]1C(=O)[O-] ZINC000693473683 954757969 /nfs/dbraw/zinc/75/79/69/954757969.db2.gz GCMPEXNVULDLCX-GHMZBOCLSA-N 0 0 224.304 1.723 10 30 BDEERN C[N@H+](CCCC(=O)[O-])Cc1cncc(C#N)c1 ZINC000721585504 955189663 /nfs/dbraw/zinc/18/96/63/955189663.db2.gz MZLJZRIGEHDSBK-UHFFFAOYSA-N 0 0 233.271 1.250 10 30 BDEERN C=CC[C@H]1CC[N@@H+](Cc2c(C(=O)[O-])cnn2C)C1 ZINC000703686527 969000490 /nfs/dbraw/zinc/00/04/90/969000490.db2.gz CBDNNEUENINOGJ-JTQLQIEISA-N 0 0 249.314 1.516 10 30 BDEERN CC[C@H](C(=O)[O-])[NH+]1CCC(CC#N)CC1 ZINC000397172399 972975142 /nfs/dbraw/zinc/97/51/42/972975142.db2.gz DVXANPSYEFQTCF-SNVBAGLBSA-N 0 0 210.277 1.475 10 30 BDEERN C#CCCCCC[N@@H+](CCC)CC(=O)[O-] ZINC000686684431 976115142 /nfs/dbraw/zinc/11/51/42/976115142.db2.gz QWZXHMAMWMUCJQ-UHFFFAOYSA-N 0 0 211.305 1.977 10 30 BDEERN C#CCCC[N@H+]1CCCC[C@@]1(COC)C(=O)[O-] ZINC000692409243 976450038 /nfs/dbraw/zinc/45/00/38/976450038.db2.gz LDZJWJFLSIGIAW-CYBMUJFWSA-N 0 0 239.315 1.356 10 30 BDEERN C=C[C@@H]([NH2+]CCC1SCCS1)C(=O)[O-] ZINC000693775237 976655517 /nfs/dbraw/zinc/65/55/17/976655517.db2.gz IKRQKYFUTNHINI-SSDOTTSWSA-N 0 0 233.358 1.411 10 30 BDEERN C[C@H](CCC#N)[NH+]1CCC(CC(=O)[O-])CC1 ZINC000695708440 976801485 /nfs/dbraw/zinc/80/14/85/976801485.db2.gz HMDNPCUNTLTQFH-SNVBAGLBSA-N 0 0 224.304 1.865 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C(F)F)C1 ZINC000706318508 977312662 /nfs/dbraw/zinc/31/26/62/977312662.db2.gz OYYZFPYYBMDBDI-RNFRBKRXSA-N 0 0 205.204 1.213 10 30 BDEERN N#CC1(C[NH+]2CCC3(C[C@@H]3C(=O)[O-])CC2)CC1 ZINC000709470825 977459432 /nfs/dbraw/zinc/45/94/32/977459432.db2.gz CUXQVCGSOPQCQX-SNVBAGLBSA-N 0 0 234.299 1.477 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CC(C)(C)OC1(C)C)C(=O)[O-] ZINC000709740211 977468932 /nfs/dbraw/zinc/46/89/32/977468932.db2.gz ZMNJNGZZRCKHCP-ZJUUUORDSA-N 0 0 241.331 1.809 10 30 BDEERN C[C@H]1C[N@H+](CC2(CC#N)CC2)C[C@]1(C)C(=O)[O-] ZINC000710179229 977490676 /nfs/dbraw/zinc/49/06/76/977490676.db2.gz VVSQWLZKYLHMSW-JQWIXIFHSA-N 0 0 236.315 1.723 10 30 BDEERN C=CCCC[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715622164 977774342 /nfs/dbraw/zinc/77/43/42/977774342.db2.gz KWBBGUBMKQHJOY-HTQZYQBOSA-N 0 0 219.231 1.508 10 30 BDEERN C#CC[C@H](COC)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000716877341 977862002 /nfs/dbraw/zinc/86/20/02/977862002.db2.gz FQDFESOAAGBHNE-SNVBAGLBSA-N 0 0 227.304 1.115 10 30 BDEERN CCOC(=O)C#C[C@H]1CSCCS1 ZINC000685953388 538897987 /nfs/dbraw/zinc/89/79/87/538897987.db2.gz MCTDKDZLMVYZMA-QMMMGPOBSA-N 0 0 216.327 1.402 10 30 BDEERN Cc1ccc(C#CC(=O)OC(C)(C)C)nn1 ZINC000685953621 538898003 /nfs/dbraw/zinc/89/80/03/538898003.db2.gz NQKDEEIILYRWKX-UHFFFAOYSA-N 0 0 218.256 1.478 10 30 BDEERN Cn1ccc(C#CC(=O)OC(C)(C)C)n1 ZINC000685953654 538898741 /nfs/dbraw/zinc/89/87/41/538898741.db2.gz OBNSMPMSEYDOGJ-UHFFFAOYSA-N 0 0 206.245 1.113 10 30 BDEERN CC(C)(C)OC(=O)C#C[C@@H]1CCCCO1 ZINC000685954662 538899203 /nfs/dbraw/zinc/89/92/03/538899203.db2.gz XZFFOGQKHQVTOP-JTQLQIEISA-N 0 0 210.273 1.901 10 30 BDEERN C#C[C@H](C)OCC(F)(F)C(=O)OCC ZINC000685956998 538901138 /nfs/dbraw/zinc/90/11/38/538901138.db2.gz PCBGJXNUSLXMOA-ZETCQYMHSA-N 0 0 206.188 1.223 10 30 BDEERN C=CCN(CC)CC(F)(F)CNCC ZINC000685956283 538902469 /nfs/dbraw/zinc/90/24/69/538902469.db2.gz BRXRTYQZFPTEOD-UHFFFAOYSA-N 0 0 206.280 1.739 10 30 BDEERN C#CCN(CC(F)(F)CN)C(C)(C)C ZINC000685957210 538904199 /nfs/dbraw/zinc/90/41/99/538904199.db2.gz VIZHUXZTDUHCCT-UHFFFAOYSA-N 0 0 204.264 1.314 10 30 BDEERN C=CC(=O)[C@H]1OCC[C@@H]1NC(=O)OC(C)(C)C ZINC000685959064 538906431 /nfs/dbraw/zinc/90/64/31/538906431.db2.gz JQWSUQGQJCJTDD-WPRPVWTQSA-N 0 0 241.287 1.424 10 30 BDEERN COCOC1=CC=C[C@@](C=O)(OCOC)C1 ZINC000616219412 398198136 /nfs/dbraw/zinc/19/81/36/398198136.db2.gz SZVGYRWGBRBRPX-LLVKDONJSA-N 0 0 228.244 1.009 10 30 BDEERN Cc1cc(N2CC[C@H](CCO)C2)cc(C#N)n1 ZINC000308279931 178120062 /nfs/dbraw/zinc/12/00/62/178120062.db2.gz PPJMMWTXKUKUBF-LLVKDONJSA-N 0 0 231.299 1.470 10 30 BDEERN COC[C@H](C)C(=O)N[C@]1(C#N)CCC[C@H](C)C1 ZINC000116813258 136219387 /nfs/dbraw/zinc/21/93/87/136219387.db2.gz SVTLWMSRHHKUMF-GMXVVIOVSA-N 0 0 238.331 1.858 10 30 BDEERN Cc1cc(NC(=O)c2ccc(C#N)cn2)on1 ZINC000104224269 178150687 /nfs/dbraw/zinc/15/06/87/178150687.db2.gz GPFXMUFMOAMFLM-UHFFFAOYSA-N 0 0 228.211 1.502 10 30 BDEERN Cc1cc(NCCn2ccnn2)c(C#N)c(C)n1 ZINC000126911453 178164537 /nfs/dbraw/zinc/16/45/37/178164537.db2.gz WUFGLOWHOIRDEG-UHFFFAOYSA-N 0 0 242.286 1.274 10 30 BDEERN Cc1cc([C@@H](C#N)NCCO)c(C)s1 ZINC000053708206 178220985 /nfs/dbraw/zinc/22/09/85/178220985.db2.gz XNDFTWJYEUAAJV-SNVBAGLBSA-N 0 0 210.302 1.512 10 30 BDEERN Cc1cc([N+](=O)[O-])c(C)cc1OC[C@@](C)(N)C#N ZINC000062998260 178269927 /nfs/dbraw/zinc/26/99/27/178269927.db2.gz UNUMPCRBVKBGOT-LBPRGKRZSA-N 0 0 249.270 1.831 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(C)[C@@H]1CCOC1 ZINC000229673713 538940063 /nfs/dbraw/zinc/94/00/63/538940063.db2.gz UCGUFUFDWVJGPC-JLLWLGSASA-N 0 0 228.288 1.524 10 30 BDEERN Cc1ccc(=O)n(Cc2cc(C#N)ccc2F)n1 ZINC000061810508 178360975 /nfs/dbraw/zinc/36/09/75/178360975.db2.gz FVMHORZOSSKOJP-UHFFFAOYSA-N 0 0 243.241 1.611 10 30 BDEERN Cc1ccc(C#N)c(NCc2nc[nH]n2)c1 ZINC000051579302 178364000 /nfs/dbraw/zinc/36/40/00/178364000.db2.gz JFCPIVHOIOAOJL-UHFFFAOYSA-N 0 0 213.244 1.597 10 30 BDEERN Cc1cc(N[C@H]2CCC(=O)NC2)c(C#N)c(C)n1 ZINC000157436965 398260834 /nfs/dbraw/zinc/26/08/34/398260834.db2.gz VDSJRXAYIGFKGQ-JTQLQIEISA-N 0 0 244.298 1.261 10 30 BDEERN CCC(CC)N(CCO)c1nccnc1C#N ZINC000054378854 168374393 /nfs/dbraw/zinc/37/43/93/168374393.db2.gz LMIUNSOBVUCBTC-UHFFFAOYSA-N 0 0 234.303 1.336 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CC[C@H](C)OC2 ZINC000401935524 538950285 /nfs/dbraw/zinc/95/02/85/538950285.db2.gz MOMRUQSBZFBEEE-WCQGTBRESA-N 0 0 228.288 1.522 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]12CO[C@@H](C)C2 ZINC000401893085 538950557 /nfs/dbraw/zinc/95/05/57/538950557.db2.gz UHPJPFMYNOCREN-ZMLRMANQSA-N 0 0 228.288 1.666 10 30 BDEERN C#CC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C ZINC000405513166 538960182 /nfs/dbraw/zinc/96/01/82/538960182.db2.gz PYFSGDSOLTXXHX-ZDUSSCGKSA-N 0 0 237.299 1.978 10 30 BDEERN C[C@H](NC(=O)OC(C)(C)C)C(=O)C1=CCCO1 ZINC000405578835 538960431 /nfs/dbraw/zinc/96/04/31/538960431.db2.gz MYHBLDOPTCJTDP-QMMMGPOBSA-N 0 0 241.287 1.773 10 30 BDEERN Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2C#N)n1C ZINC000336412611 178424414 /nfs/dbraw/zinc/42/44/14/178424414.db2.gz NKFSMRXHSMLRHJ-WDEREUQCSA-N 0 0 231.299 1.756 10 30 BDEERN CC#CCC(=O)CNC(=O)OCc1ccccc1 ZINC000406037428 538962664 /nfs/dbraw/zinc/96/26/64/538962664.db2.gz ZYDSSMNUIBPDDX-UHFFFAOYSA-N 0 0 245.278 1.895 10 30 BDEERN C#CCC(=O)[C@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000406065174 538962864 /nfs/dbraw/zinc/96/28/64/538962864.db2.gz MNMZMCPUWJDBNG-LLVKDONJSA-N 0 0 237.299 1.882 10 30 BDEERN Cn1cc(C#N)c2ccc([N+](=O)[O-])cc21 ZINC000147224143 342774029 /nfs/dbraw/zinc/77/40/29/342774029.db2.gz QVYGIWDAFQMSHT-UHFFFAOYSA-N 0 0 201.185 1.958 10 30 BDEERN O=C1C=CC(O)(c2nc3ccccc3o2)C=C1 ZINC000006584339 342779822 /nfs/dbraw/zinc/77/98/22/342779822.db2.gz AFKAMWDXNQUZCB-UHFFFAOYSA-N 0 0 227.219 1.711 10 30 BDEERN CC(C)NC(=NN)c1ccc(Br)o1 ZINC000042036208 361928903 /nfs/dbraw/zinc/92/89/03/361928903.db2.gz PCNGJCXCHXSYBJ-UHFFFAOYSA-N 0 0 246.108 1.660 10 30 BDEERN C#CC(C)(C)NC(=O)[C@@]1(C)CCCS1 ZINC000164944843 342860443 /nfs/dbraw/zinc/86/04/43/342860443.db2.gz HGDIBVXEGPJCOS-LLVKDONJSA-N 0 0 211.330 1.800 10 30 BDEERN N#Cc1cc(Br)ccc1NC(N)=O ZINC000132707704 398321034 /nfs/dbraw/zinc/32/10/34/398321034.db2.gz DNJZDZVZTHDWJE-UHFFFAOYSA-N 0 0 240.060 1.811 10 30 BDEERN CCC(CC)[C@H](C)NC(=O)[C@@H](CC)/C(N)=N/O ZINC000104448361 168405769 /nfs/dbraw/zinc/40/57/69/168405769.db2.gz UQGVEYBCUXGIDP-WPRPVWTQSA-N 0 0 243.351 1.700 10 30 BDEERN CC[C@@](C)(CCO)Nc1cncc(C#N)n1 ZINC000401488347 529496837 /nfs/dbraw/zinc/49/68/37/529496837.db2.gz WJMTUBGGCZULLB-NSHDSACASA-N 0 0 220.276 1.311 10 30 BDEERN C[C@](O)(CC(=O)N[C@@H]1CCC[C@@H]1C#N)C1CC1 ZINC000407994403 133458430 /nfs/dbraw/zinc/45/84/30/133458430.db2.gz AASOSEYTAHTUAT-XWIASGKRSA-N 0 0 236.315 1.346 10 30 BDEERN N#Cc1cc(F)c([O-])c([C@@H]2CCC[NH2+]2)c1 ZINC000072201913 343068737 /nfs/dbraw/zinc/06/87/37/343068737.db2.gz JDQKNJVYGRWVRV-JTQLQIEISA-N 0 0 206.220 1.827 10 30 BDEERN COC(=O)C(O)=CC(=O)c1ccc(C)nc1 ZINC000118376765 343120614 /nfs/dbraw/zinc/12/06/14/343120614.db2.gz BCZOTOIGANQXEN-YHYXMXQVSA-N 0 0 221.212 1.188 10 30 BDEERN COC(=O)C#Cc1cccc2ncccc12 ZINC000070835424 343178576 /nfs/dbraw/zinc/17/85/76/343178576.db2.gz VIIDSJLTFMLRDC-UHFFFAOYSA-N 0 0 211.220 1.759 10 30 BDEERN N#Cc1cncc(C#Cc2cccc(N)c2)c1 ZINC000094825090 343153274 /nfs/dbraw/zinc/15/32/74/343153274.db2.gz WWENZNSZCPYGQY-UHFFFAOYSA-N 0 0 219.247 1.935 10 30 BDEERN C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@](N)(C#N)C1 ZINC000401758741 343218733 /nfs/dbraw/zinc/21/87/33/343218733.db2.gz ARZDGGODONZJQD-CABZTGNLSA-N 0 0 239.319 1.484 10 30 BDEERN C#CCOc1ccc(C(=O)OC)cc1O ZINC000238397068 343255842 /nfs/dbraw/zinc/25/58/42/343255842.db2.gz RXFHMBHYYMVXIN-UHFFFAOYSA-N 0 0 206.197 1.191 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CCO[C@@H]1C ZINC000120068361 136292377 /nfs/dbraw/zinc/29/23/77/136292377.db2.gz MTLULVVVEAFLQR-MNOVXSKESA-N 0 0 209.289 1.474 10 30 BDEERN N#Cc1cc([N+](=O)[O-])c(OC(F)(F)F)cn1 ZINC000309356285 343324963 /nfs/dbraw/zinc/32/49/63/343324963.db2.gz HYNMQXJYKVXVJJ-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN N#Cc1noc2cc([N+](=O)[O-])cc([N+](=O)[O-])c12 ZINC000200588401 343302353 /nfs/dbraw/zinc/30/23/53/343302353.db2.gz BBNUAFDCNPQMNQ-UHFFFAOYSA-N 0 0 234.127 1.516 10 30 BDEERN Cc1cc(CN2CCC(C=O)CC2)on1 ZINC000054239115 343422589 /nfs/dbraw/zinc/42/25/89/343422589.db2.gz VCWCVCJYCRTBMK-UHFFFAOYSA-N 0 0 208.261 1.394 10 30 BDEERN N#Cc1cc(F)ccc1N1CC[N@@H+]2CCC[C@H]2C1 ZINC000247249319 343400375 /nfs/dbraw/zinc/40/03/75/343400375.db2.gz YSMIBPUPCBGBKV-ZDUSSCGKSA-N 0 0 245.301 1.982 10 30 BDEERN C[C@@H]1C[N@H+](C)[C@H](C)CN1C(=O)CC(C)(C)C#N ZINC000335721304 136345656 /nfs/dbraw/zinc/34/56/56/136345656.db2.gz CCZIUTBKMJEVBT-GHMZBOCLSA-N 0 0 237.347 1.477 10 30 BDEERN C[C@H]1C[N@H+](C)[C@@H](C)CN1C(=O)CC(C)(C)C#N ZINC000335721306 136345961 /nfs/dbraw/zinc/34/59/61/136345961.db2.gz CCZIUTBKMJEVBT-QWRGUYRKSA-N 0 0 237.347 1.477 10 30 BDEERN C[C@]1(C(=O)N[C@@H]2CCC[C@H]2C#N)CCOC1 ZINC000349203250 136331544 /nfs/dbraw/zinc/33/15/44/136331544.db2.gz RWUDPBCOIIKQHH-UMNHJUIQSA-N 0 0 222.288 1.221 10 30 BDEERN C=C1CCN(S(=O)(=O)CC2(C)COC2)CC1 ZINC000335709215 136336964 /nfs/dbraw/zinc/33/69/64/136336964.db2.gz MYAZBZQJYARGHB-UHFFFAOYSA-N 0 0 245.344 1.005 10 30 BDEERN C[C@H]1CC(CNC(=O)C(C)(C)C#N)C[C@H](C)O1 ZINC000335710916 136337671 /nfs/dbraw/zinc/33/76/71/136337671.db2.gz CFTFMHVSXHWKTP-UWVGGRQHSA-N 0 0 238.331 1.856 10 30 BDEERN C=C[C@@H](C(=O)OC)N1CCC[C@@H]1c1cnn(C)c1 ZINC000310773017 343573329 /nfs/dbraw/zinc/57/33/29/343573329.db2.gz AATKJFUDCASUGY-NWDGAFQWSA-N 0 0 249.314 1.285 10 30 BDEERN CC(C)(C)c1ccnc2c(C#N)cnn21 ZINC000712111311 537785044 /nfs/dbraw/zinc/78/50/44/537785044.db2.gz DSRVUXVVKDAJHQ-UHFFFAOYSA-N 0 0 200.245 1.898 10 30 BDEERN N#Cc1ccccc1[C@@H](C[NH3+])C1(C(=O)[O-])CCC1 ZINC000536953996 343652910 /nfs/dbraw/zinc/65/29/10/343652910.db2.gz MWQMZBIQWDHFAJ-GFCCVEGCSA-N 0 0 244.294 1.855 10 30 BDEERN Cc1nccn1CC[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000379918481 343655299 /nfs/dbraw/zinc/65/52/99/343655299.db2.gz PJGWWPVWQAQRRD-QWHCGFSZSA-N 0 0 232.331 1.864 10 30 BDEERN C=CCNc1cc(-n2cnnn2)ccc1F ZINC000089104671 343744936 /nfs/dbraw/zinc/74/49/36/343744936.db2.gz DIGSSHUAQCDORI-UHFFFAOYSA-N 0 0 219.223 1.399 10 30 BDEERN C[C@H](O)C#Cc1ccc(C(F)(F)F)cn1 ZINC000118813778 343786630 /nfs/dbraw/zinc/78/66/30/343786630.db2.gz WOKZPYCNOVRVFZ-ZETCQYMHSA-N 0 0 215.174 1.833 10 30 BDEERN COC[C@@]12CN(C(=O)CC#N)C[C@@H]1CCCC2 ZINC000409430650 343808481 /nfs/dbraw/zinc/80/84/81/343808481.db2.gz ISKTXVDSSPMKQT-WCQYABFASA-N 0 0 236.315 1.565 10 30 BDEERN C#CCn1ccn2nc(-c3cnccn3)cc12 ZINC000409440661 343852948 /nfs/dbraw/zinc/85/29/48/343852948.db2.gz YGQNNVGENSPGGI-UHFFFAOYSA-N 0 0 223.239 1.226 10 30 BDEERN N#CCn1cc(C#N)c(-c2ccncc2)n1 ZINC000409441143 343855739 /nfs/dbraw/zinc/85/57/39/343855739.db2.gz WTGUAONVINBVCF-UHFFFAOYSA-N 0 0 209.212 1.340 10 30 BDEERN COC[C@@H]1CN(C(=O)CC#N)CC12CCCC2 ZINC000409436356 343838791 /nfs/dbraw/zinc/83/87/91/343838791.db2.gz ZMNCVBUBUJEEQI-NSHDSACASA-N 0 0 236.315 1.565 10 30 BDEERN N#CCC(=O)N1C[C@H]2CCCC(F)(F)[C@@H]2C1 ZINC000409438453 343844319 /nfs/dbraw/zinc/84/43/19/343844319.db2.gz MXKJFEYYIPEHMM-RKDXNWHRSA-N 0 0 228.242 1.794 10 30 BDEERN C#CCOn1sc2ccccc2c1=O ZINC000306736430 343879194 /nfs/dbraw/zinc/87/91/94/343879194.db2.gz XLWFCGPZINTECV-UHFFFAOYSA-N 0 0 205.238 1.125 10 30 BDEERN COc1ccc2c(c1)cc([C@@H](N)C#N)c(=O)n2C ZINC000409442933 343865030 /nfs/dbraw/zinc/86/50/30/343865030.db2.gz DLBSJKGJVJIPQH-NSHDSACASA-N 0 0 243.266 1.070 10 30 BDEERN CCn1ccnc1N1CCC[C@H](C=O)C1 ZINC000054268582 343885011 /nfs/dbraw/zinc/88/50/11/343885011.db2.gz ZOKOQPZQDYRWIW-JTQLQIEISA-N 0 0 207.277 1.318 10 30 BDEERN Cc1ccc(N2CCCC[C@@H]2C=O)nc1 ZINC000054268149 343885257 /nfs/dbraw/zinc/88/52/57/343885257.db2.gz KHYKIZPRPVSLEG-LLVKDONJSA-N 0 0 204.273 1.948 10 30 BDEERN N#CCc1ncc(I)cn1 ZINC000126357994 343890099 /nfs/dbraw/zinc/89/00/99/343890099.db2.gz VLKUMRPIANILDS-UHFFFAOYSA-N 0 0 245.023 1.147 10 30 BDEERN Cc1cncc(NC(=O)C#CBr)c1 ZINC000307492649 343937529 /nfs/dbraw/zinc/93/75/29/343937529.db2.gz HOEFFUJRZNXNMF-UHFFFAOYSA-N 0 0 239.072 1.684 10 30 BDEERN N#C[C@@H]1CC(=O)N(CCC(F)(F)F)C1 ZINC000070051772 343947836 /nfs/dbraw/zinc/94/78/36/343947836.db2.gz PGTPQMUAESAPOM-LURJTMIESA-N 0 0 206.167 1.311 10 30 BDEERN O=C1c2ccccc2CCN1C[C@H]1CO1 ZINC000070531848 343952482 /nfs/dbraw/zinc/95/24/82/343952482.db2.gz GPUGNYOTOHIKDV-JTQLQIEISA-N 0 0 203.241 1.084 10 30 BDEERN N#C[C@@H](N)CSc1ncccc1Cl ZINC000070615732 343952857 /nfs/dbraw/zinc/95/28/57/343952857.db2.gz IEFAVYOSXXJPTF-ZCFIWIBFSA-N 0 0 213.693 1.678 10 30 BDEERN C=C(C[N@H+]1CCSC[C@H]1C)C(=O)[O-] ZINC000069908037 344078270 /nfs/dbraw/zinc/07/82/70/344078270.db2.gz CQJASPNLQNTOBH-MRVPVSSYSA-N 0 0 201.291 1.065 10 30 BDEERN CN(CCn1ccnc1)c1ccc(C#N)cc1 ZINC000215934272 344136599 /nfs/dbraw/zinc/13/65/99/344136599.db2.gz VYJYICSVGZTWEX-UHFFFAOYSA-N 0 0 226.283 1.891 10 30 BDEERN O=CCN1CCN(c2ccccc2)CC1 ZINC000043803096 344223928 /nfs/dbraw/zinc/22/39/28/344223928.db2.gz OFKKESDXSSGKAA-UHFFFAOYSA-N 0 0 204.273 1.008 10 30 BDEERN C[C@H](OS(C)(=O)=O)c1ccccc1 ZINC000142279576 344268286 /nfs/dbraw/zinc/26/82/86/344268286.db2.gz YEZNCSACSWEGLC-QMMMGPOBSA-N 0 0 200.259 1.724 10 30 BDEERN CC(C)(C#N)CC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000408272254 344420163 /nfs/dbraw/zinc/42/01/63/344420163.db2.gz ANVFPSNWGGPUDE-WDEREUQCSA-N 0 0 238.331 1.594 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)Nc2cc(C#N)ccn2)O1 ZINC000408321528 344502303 /nfs/dbraw/zinc/50/23/03/344502303.db2.gz UERTTXUXKFTDDE-WPRPVWTQSA-N 0 0 231.255 1.459 10 30 BDEERN CCOC(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000054825467 344457039 /nfs/dbraw/zinc/45/70/39/344457039.db2.gz CDETZIAKSNOHQC-VHSXEESVSA-N 0 0 210.277 1.221 10 30 BDEERN N#Cc1cc(C(F)(F)F)nn1CCF ZINC000409442840 344467226 /nfs/dbraw/zinc/46/72/26/344467226.db2.gz BUKKBTMZNWWRSS-UHFFFAOYSA-N 0 0 207.130 1.743 10 30 BDEERN C#C[C@@H](NN)c1csc(Br)c1 ZINC000158126265 344549025 /nfs/dbraw/zinc/54/90/25/344549025.db2.gz AZLBMMAACHETPD-ZCFIWIBFSA-N 0 0 231.118 1.648 10 30 BDEERN N#C[C@@]1(Br)CCCOCC1 ZINC000127639571 344581848 /nfs/dbraw/zinc/58/18/48/344581848.db2.gz IXBUDXXFICTQNA-SSDOTTSWSA-N 0 0 204.067 1.844 10 30 BDEERN N#Cc1ccc(N2CCC3(CC3)C2)nn1 ZINC000400403791 344605190 /nfs/dbraw/zinc/60/51/90/344605190.db2.gz RFDJBJCGKSZQEX-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN O=C[C@@H](O)c1nc(Br)cs1 ZINC000127787311 344651219 /nfs/dbraw/zinc/65/12/19/344651219.db2.gz YGVRFRFCLWWOPL-GSVOUGTGSA-N 0 0 222.063 1.138 10 30 BDEERN Nc1ccc2c(CS)cc(=O)oc2c1 ZINC000221018745 344660119 /nfs/dbraw/zinc/66/01/19/344660119.db2.gz REIMCBMMFWPIAK-UHFFFAOYSA-N 0 0 207.254 1.805 10 30 BDEERN Cc1nccc(C(=O)N[C@H]2CCC[C@H]2C#N)n1 ZINC000260047282 344704568 /nfs/dbraw/zinc/70/45/68/344704568.db2.gz WUWYZQYUNFLDKO-UWVGGRQHSA-N 0 0 230.271 1.207 10 30 BDEERN N#Cc1c(F)ccnc1Br ZINC000307021924 344712874 /nfs/dbraw/zinc/71/28/74/344712874.db2.gz BOKJAJMNWFJCML-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN CC(C)(C#N)C(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000044352066 534970617 /nfs/dbraw/zinc/97/06/17/534970617.db2.gz VJIQYTXJFCRJDB-MNOVXSKESA-N 0 0 236.315 1.706 10 30 BDEERN C#CCn1cnc(Cl)c(Cl)c1=O ZINC000166293562 344846355 /nfs/dbraw/zinc/84/63/55/344846355.db2.gz ZYAIYEYYIKAORS-UHFFFAOYSA-N 0 0 203.028 1.183 10 30 BDEERN N#Cc1ccncc1N1CCCC(=O)C1 ZINC000135697800 344853908 /nfs/dbraw/zinc/85/39/08/344853908.db2.gz HAGMBISMIMBLLW-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN C[C@@](O)(C=O)c1scnc1Br ZINC000235418940 344906686 /nfs/dbraw/zinc/90/66/86/344906686.db2.gz WTEWKIKAFHXFTO-ZCFIWIBFSA-N 0 0 236.090 1.312 10 30 BDEERN C#C[C@H](C)NC(=O)C1=CC(=S)CS1 ZINC000235511495 344928576 /nfs/dbraw/zinc/92/85/76/344928576.db2.gz CHDKOMONTHKAQG-LURJTMIESA-N 0 0 211.311 1.788 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCCC1(C)C ZINC000235560194 344938373 /nfs/dbraw/zinc/93/83/73/344938373.db2.gz UWBBEFJVYZRRAG-JGVFFNPUSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CC[C@@H](C)[C@@H]1C ZINC000235560596 344943747 /nfs/dbraw/zinc/94/37/47/344943747.db2.gz QVKWQSQVNWJZEF-RYPBNFRJSA-N 0 0 201.335 1.856 10 30 BDEERN COC(=O)c1cccnc1CN(C)C[C@H](C)C#N ZINC000305977795 344945375 /nfs/dbraw/zinc/94/53/75/344945375.db2.gz QWBWLIGQMNZBLN-SNVBAGLBSA-N 0 0 247.298 1.460 10 30 BDEERN CO[C@H](C(=O)N[C@H]1CCC[C@@H]1C#N)C1CC1 ZINC000408286281 345047448 /nfs/dbraw/zinc/04/74/48/345047448.db2.gz KIVLSNGUCGFGRA-VWYCJHECSA-N 0 0 222.288 1.220 10 30 BDEERN COC(=O)Cc1c(Cl)cccc1C#N ZINC000238381808 345037003 /nfs/dbraw/zinc/03/70/03/345037003.db2.gz MVMCWBGKRSDKNN-UHFFFAOYSA-N 0 0 209.632 1.927 10 30 BDEERN N#Cc1cc(N)cnc1OC(F)(F)F ZINC000238596684 345087300 /nfs/dbraw/zinc/08/73/00/345087300.db2.gz KABOTYPJWVZXHM-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN Cc1ccc(S(=O)(=O)CCC#N)c(C)c1 ZINC000020223287 178823080 /nfs/dbraw/zinc/82/30/80/178823080.db2.gz URJYXTWKHWJWCI-UHFFFAOYSA-N 0 0 223.297 1.991 10 30 BDEERN N#CCc1ccc(N)c(O)c1Br ZINC000238584798 345082641 /nfs/dbraw/zinc/08/26/41/345082641.db2.gz XGLGOWVUBCVCOK-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#Cc1cncc(O)c1OC(F)(F)F ZINC000238672350 345106078 /nfs/dbraw/zinc/10/60/78/345106078.db2.gz YHDQJLUZQZRRSX-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN COC(=O)[C@H]1CCN(CC2(C#N)CC2)C[C@H]1C ZINC000408310229 345110692 /nfs/dbraw/zinc/11/06/92/345110692.db2.gz QVSFOHUUKJSVBA-MNOVXSKESA-N 0 0 236.315 1.421 10 30 BDEERN C=C(Cl)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116408271 345149657 /nfs/dbraw/zinc/14/96/57/345149657.db2.gz ZLTWTQGDNFYRMJ-JTQLQIEISA-N 0 0 225.723 1.962 10 30 BDEERN C[C@](O)(CN[C@@H]1CCC[C@H]1C#N)C(F)(F)F ZINC000408466512 345315600 /nfs/dbraw/zinc/31/56/00/345315600.db2.gz LPQYDSRLEBMYEX-YIZRAAEISA-N 0 0 236.237 1.582 10 30 BDEERN CC(C)N(C)C(=O)CN[C@H]1CCC[C@@H]1C#N ZINC000408468036 345317410 /nfs/dbraw/zinc/31/74/10/345317410.db2.gz PMEFDODXEJZGRV-MNOVXSKESA-N 0 0 223.320 1.135 10 30 BDEERN C#Cc1cn2cc(Br)cnc2n1 ZINC000159734758 345478802 /nfs/dbraw/zinc/47/88/02/345478802.db2.gz TWBPCYJVKAMAAE-UHFFFAOYSA-N 0 0 222.045 1.473 10 30 BDEERN CC(C)(C#N)N1CCC(C(=O)N2CCCC2)CC1 ZINC000334380425 534999452 /nfs/dbraw/zinc/99/94/52/534999452.db2.gz ZNSVSINXTJFQGI-UHFFFAOYSA-N 0 0 249.358 1.623 10 30 BDEERN N#Cc1c(O[C@@H]2CCOC2)cccc1[N+](=O)[O-] ZINC000114242344 345755768 /nfs/dbraw/zinc/75/57/68/345755768.db2.gz XIETVNUWCAIFFA-MRVPVSSYSA-N 0 0 234.211 1.634 10 30 BDEERN COc1ccc(COC[C@@H]2O[C@@H]2C)cc1 ZINC000206983109 345758047 /nfs/dbraw/zinc/75/80/47/345758047.db2.gz FBCULSKIGDYFBC-SKDRFNHKSA-N 0 0 208.257 1.999 10 30 BDEERN COc1ccc(COCCC=O)cc1OC ZINC000136899442 345800815 /nfs/dbraw/zinc/80/08/15/345800815.db2.gz BJDJUGFIEVQUFA-UHFFFAOYSA-N 0 0 224.256 1.809 10 30 BDEERN CCOC(C#C[C@H](O)C(C)(C)C)OCC ZINC000142681448 345863890 /nfs/dbraw/zinc/86/38/90/345863890.db2.gz PHWKRIVYEQOMIJ-JTQLQIEISA-N 0 0 214.305 1.796 10 30 BDEERN COC(=O)c1ccc(/C=N/O)n2cccc12 ZINC000144769332 345925061 /nfs/dbraw/zinc/92/50/61/345925061.db2.gz OPLACVIBNFENOP-KPKJPENVSA-N 0 0 218.212 1.534 10 30 BDEERN CC(C)(C)OC(=O)[C@]1(C)CCC=[N+]1O ZINC000136211061 345961527 /nfs/dbraw/zinc/96/15/27/345961527.db2.gz COKOKVAKWLMYGD-JTQLQIEISA-N 0 0 200.258 1.353 10 30 BDEERN OCC#Cc1cnc(C(F)(F)F)s1 ZINC000236481312 346244936 /nfs/dbraw/zinc/24/49/36/346244936.db2.gz MVMPSQVAYDGPFO-UHFFFAOYSA-N 0 0 207.176 1.506 10 30 BDEERN O=C[C@@H](O)c1cccc(Br)c1F ZINC000236548841 346248379 /nfs/dbraw/zinc/24/83/79/346248379.db2.gz MSXNMFJAIBKVFT-SSDOTTSWSA-N 0 0 233.036 1.821 10 30 BDEERN C#CC[C@H](NN)c1cncc(Br)c1 ZINC000229588177 346439363 /nfs/dbraw/zinc/43/93/63/346439363.db2.gz IRRZDMGYKVAUMW-VIFPVBQESA-N 0 0 240.104 1.372 10 30 BDEERN CC[C@@H](C#N)NC(=O)C(C)(Cl)Cl ZINC000182322323 347092321 /nfs/dbraw/zinc/09/23/21/347092321.db2.gz XYSLKEQWRAHBCQ-YFKPBYRVSA-N 0 0 209.076 1.599 10 30 BDEERN CCOC(=O)c1cc(N)c(C#N)cc1F ZINC000585672581 346652513 /nfs/dbraw/zinc/65/25/13/346652513.db2.gz SFEPWRKLRGHYRX-UHFFFAOYSA-N 0 0 208.192 1.456 10 30 BDEERN CC(C)Sc1nccnc1/C(N)=N/O ZINC000054396398 346668517 /nfs/dbraw/zinc/66/85/17/346668517.db2.gz XMVVCQFVGKETQK-UHFFFAOYSA-N 0 0 212.278 1.072 10 30 BDEERN CCc1nc(C#N)cc(N[C@H]2C[C@H]2C)n1 ZINC000308181197 346720907 /nfs/dbraw/zinc/72/09/07/346720907.db2.gz QKEBHFBMHGTAFC-APPZFPTMSA-N 0 0 202.261 1.731 10 30 BDEERN Cc1cccc(OCC[C@H](N)C#N)c1C ZINC000019666660 179169757 /nfs/dbraw/zinc/16/97/57/179169757.db2.gz ZAPGXGMYVQOMII-NSHDSACASA-N 0 0 204.273 1.923 10 30 BDEERN CC(C)n1cc(CN[C@@H]2CCC[C@H]2C#N)nn1 ZINC000310185433 347241653 /nfs/dbraw/zinc/24/16/53/347241653.db2.gz YIRZTRFGXAUJQE-CMPLNLGQSA-N 0 0 233.319 1.641 10 30 BDEERN CN(C)c1ccc(-c2n[nH]nc2C#N)cc1 ZINC000075619145 347254314 /nfs/dbraw/zinc/25/43/14/347254314.db2.gz LVPJWQYKGHKWES-UHFFFAOYSA-N 0 0 213.244 1.409 10 30 BDEERN CC(C)(C)[C@H](O)CNC(=O)C1(C#N)CCC1 ZINC000120396896 347356347 /nfs/dbraw/zinc/35/63/47/347356347.db2.gz MBFOJQUDMILSDT-SECBINFHSA-N 0 0 224.304 1.203 10 30 BDEERN CCCCOC[C@@H](O)CN(CC)C[C@@H](C)C#N ZINC000193243835 347392947 /nfs/dbraw/zinc/39/29/47/347392947.db2.gz OTVQQPPUFWUKNT-STQMWFEESA-N 0 0 242.363 1.646 10 30 BDEERN N#Cc1ccccc1C[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1 ZINC000199481537 347434730 /nfs/dbraw/zinc/43/47/30/347434730.db2.gz LMXYNNZXNRORJH-JOYOIKCWSA-N 0 0 230.267 1.163 10 30 BDEERN CC(C)(C)OC(=O)CCOCCC=O ZINC000616568083 347439935 /nfs/dbraw/zinc/43/99/35/347439935.db2.gz CZRHXJWSZPQZQY-UHFFFAOYSA-N 0 0 202.250 1.324 10 30 BDEERN C/C(=N\OCC(N)=O)c1ccc(F)cc1 ZINC000169344788 187390513 /nfs/dbraw/zinc/39/05/13/187390513.db2.gz NGYZORFCHCVTRQ-NTUHNPAUSA-N 0 0 210.208 1.052 10 30 BDEERN N#Cc1ccnc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000231902688 187391542 /nfs/dbraw/zinc/39/15/42/187391542.db2.gz UXFLPQLVFVTHKN-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN C=CCCCC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189409307 187391657 /nfs/dbraw/zinc/39/16/57/187391657.db2.gz QAYGVEIVAPEVKT-UHFFFAOYSA-N 0 0 236.315 1.080 10 30 BDEERN CN(C)[C@@]1(C#N)CCN(Cc2ccccc2)C1 ZINC000037354987 348343997 /nfs/dbraw/zinc/34/39/97/348343997.db2.gz QPUWKOJFHSAJGI-CQSZACIVSA-N 0 0 229.327 1.716 10 30 BDEERN C=C(Cl)CNC(=O)C[C@@H](O)C(C)C ZINC000269685505 187399057 /nfs/dbraw/zinc/39/90/57/187399057.db2.gz MHDPEJMZDGYVOM-MRVPVSSYSA-N 0 0 205.685 1.262 10 30 BDEERN N#Cc1ccc(NC2CC(CO)C2)cc1 ZINC000596565550 348580122 /nfs/dbraw/zinc/58/01/22/348580122.db2.gz DCWYHHCEVPZFMM-UHFFFAOYSA-N 0 0 202.257 1.741 10 30 BDEERN COC(=O)[C@H](C)N[C@@H]1CCCC[C@@H]1C#N ZINC000054826748 348667041 /nfs/dbraw/zinc/66/70/41/348667041.db2.gz BULWYPDPSYSJJA-IVZWLZJFSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@](C)(C#N)C1 ZINC000598420774 348958080 /nfs/dbraw/zinc/95/80/80/348958080.db2.gz RSENXJGKEHRULE-JFGNBEQYSA-N 0 0 222.288 1.174 10 30 BDEERN C#CCNC(=O)CN(CCC#N)c1ccccc1 ZINC000019505808 187417277 /nfs/dbraw/zinc/41/72/77/187417277.db2.gz LEQZBIFKDJPJNN-UHFFFAOYSA-N 0 0 241.294 1.156 10 30 BDEERN CC(C)(C#N)CCCCn1cc(N)nn1 ZINC000725250057 538022323 /nfs/dbraw/zinc/02/23/23/538022323.db2.gz WKNZCPXJTYPOMT-UHFFFAOYSA-N 0 0 207.281 1.580 10 30 BDEERN N#CCCCn1c2cc(N)ccc2oc1=O ZINC000035329047 187421458 /nfs/dbraw/zinc/42/14/58/187421458.db2.gz XNLMTVSDWAKZHD-UHFFFAOYSA-N 0 0 217.228 1.480 10 30 BDEERN Cc1ccc(C#N)c(N2CC=CCN2)n1 ZINC000599111995 349099150 /nfs/dbraw/zinc/09/91/50/349099150.db2.gz JJROUZDOZUWNPM-UHFFFAOYSA-N 0 0 200.245 1.143 10 30 BDEERN N#Cc1cc(F)ccc1N[C@H]1CCOC[C@@H]1O ZINC000599175799 349104259 /nfs/dbraw/zinc/10/42/59/349104259.db2.gz HGAIUGULCHAUBL-RYUDHWBXSA-N 0 0 236.246 1.259 10 30 BDEERN N#CCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160644441 349280453 /nfs/dbraw/zinc/28/04/53/349280453.db2.gz GEZLUEUOEQVSAH-PWSUYJOCSA-N 0 0 222.288 1.054 10 30 BDEERN CCOC(C#CCC1(O)CCC1)OCC ZINC000725254128 538042958 /nfs/dbraw/zinc/04/29/58/538042958.db2.gz LFVKVIPIWRWJHY-UHFFFAOYSA-N 0 0 212.289 1.694 10 30 BDEERN C=CC[C@H](CO)NCc1csc(COC)n1 ZINC000390502036 538047339 /nfs/dbraw/zinc/04/73/39/538047339.db2.gz VEIYJCIGUCGNHK-SECBINFHSA-N 0 0 242.344 1.316 10 30 BDEERN Cc1nc2cc(Cl)cnc2n1CC#N ZINC000057793280 180079752 /nfs/dbraw/zinc/07/97/52/180079752.db2.gz YYQZUFUWXAXYSJ-UHFFFAOYSA-N 0 0 206.636 1.917 10 30 BDEERN CC(C)(C)[C@H](O)CNc1ncncc1C#N ZINC000324426999 350298567 /nfs/dbraw/zinc/29/85/67/350298567.db2.gz OWQHSXNEOHZPDB-SECBINFHSA-N 0 0 220.276 1.167 10 30 BDEERN Cc1nn(-c2cccc(C#N)c2)c(C)c1N ZINC000035779310 180329232 /nfs/dbraw/zinc/32/92/32/180329232.db2.gz PVKWHVMNNQPBAQ-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN C[C@@H]1CCC[N@H+](C2CC(C#CC(=O)[O-])C2)[C@H]1C ZINC000725265206 538091658 /nfs/dbraw/zinc/09/16/58/538091658.db2.gz OALRIRUVZQKGEB-IALDZJHCSA-N 0 0 235.327 1.973 10 30 BDEERN N#CCc1cn(CC#N)nc1-c1ccccn1 ZINC000409437300 350480277 /nfs/dbraw/zinc/48/02/77/350480277.db2.gz FUTUYROBRBCCGK-UHFFFAOYSA-N 0 0 223.239 1.535 10 30 BDEERN C=CCn1c(-c2ccccn2)cc(=O)[nH]c1=O ZINC000409437369 350481550 /nfs/dbraw/zinc/48/15/50/350481550.db2.gz FTTPTGIXVHJUOD-UHFFFAOYSA-N 0 0 229.239 1.197 10 30 BDEERN Cc1nnc(N(CCC#N)C2CC2)c(C#N)c1C ZINC000042549690 180422540 /nfs/dbraw/zinc/42/25/40/180422540.db2.gz LMRREDMOSTUTHC-UHFFFAOYSA-N 0 0 241.298 1.848 10 30 BDEERN Cc1ccc([S@](=O)C[C@@H]2CO2)c(C)c1 ZINC000228456775 350543748 /nfs/dbraw/zinc/54/37/48/350543748.db2.gz AMMLJJADLLCRCX-IINYFYTJSA-N 0 0 210.298 1.810 10 30 BDEERN Cc1noc(C)c1Cn1c(C)ccc(C#N)c1=O ZINC000041605246 180476735 /nfs/dbraw/zinc/47/67/35/180476735.db2.gz HIZRZZPCBIVNDF-UHFFFAOYSA-N 0 0 243.266 1.682 10 30 BDEERN Cc1noc(CN[C@@H]2CCCC[C@@H]2C#N)n1 ZINC000054825871 180488424 /nfs/dbraw/zinc/48/84/24/180488424.db2.gz PWBIBMBZCCNSQR-NXEZZACHSA-N 0 0 220.276 1.550 10 30 BDEERN CC1(CN[C@H]2CCC[C@H]2C#N)OCCO1 ZINC000306676905 350829683 /nfs/dbraw/zinc/82/96/83/350829683.db2.gz XKCKSARPKVQPBT-UWVGGRQHSA-N 0 0 210.277 1.031 10 30 BDEERN Cc1cc(N)nc(SC[C@@H](C)C#N)n1 ZINC000306706573 350853991 /nfs/dbraw/zinc/85/39/91/350853991.db2.gz LUSRVIVNHXEUPQ-LURJTMIESA-N 0 0 208.290 1.619 10 30 BDEERN Cc1ncc(C[C@]2(C=O)CCCOC2)s1 ZINC000306726559 350896300 /nfs/dbraw/zinc/89/63/00/350896300.db2.gz MEGAMMUDAULHHP-NSHDSACASA-N 0 0 225.313 1.990 10 30 BDEERN Cc1ncc(C[C@@]2(C=O)CCCOC2)s1 ZINC000306726558 350896486 /nfs/dbraw/zinc/89/64/86/350896486.db2.gz MEGAMMUDAULHHP-LLVKDONJSA-N 0 0 225.313 1.990 10 30 BDEERN C#Cc1csc(-c2cccnc2N)n1 ZINC000159713594 350984213 /nfs/dbraw/zinc/98/42/13/350984213.db2.gz ONYCHAOVAMWMFU-UHFFFAOYSA-N 0 0 201.254 1.769 10 30 BDEERN COC[C@@H]1C[C@@H](OC)CN1c1ncccc1C#N ZINC000343698182 350984387 /nfs/dbraw/zinc/98/43/87/350984387.db2.gz AHSKJSXXOABXDO-NWDGAFQWSA-N 0 0 247.298 1.193 10 30 BDEERN COC[C@@H]1C[C@@H](OC)CN1c1cc(C#N)ccn1 ZINC000343744377 350993903 /nfs/dbraw/zinc/99/39/03/350993903.db2.gz QWFUKGUKNWYLHK-NWDGAFQWSA-N 0 0 247.298 1.193 10 30 BDEERN CN1CCOC[C@@H]1c1ccccc1C#N ZINC000616638577 351140304 /nfs/dbraw/zinc/14/03/04/351140304.db2.gz XXYSEQWVLFGIFH-GFCCVEGCSA-N 0 0 202.257 1.561 10 30 BDEERN C[C@H]1C[C@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000167516406 187474857 /nfs/dbraw/zinc/47/48/57/187474857.db2.gz WGPYJIJWJSHGAD-POYBYMJQSA-N 0 0 218.216 1.682 10 30 BDEERN O=c1oc2ccccc2n1CC[C@@H]1CO1 ZINC000306863227 351245418 /nfs/dbraw/zinc/24/54/18/351245418.db2.gz IKYGIUXNMCHGTP-MRVPVSSYSA-N 0 0 205.213 1.383 10 30 BDEERN O=C1c2ccsc2CCN1CC[C@@H]1CO1 ZINC000306901927 351316426 /nfs/dbraw/zinc/31/64/26/351316426.db2.gz HKQXMCREAYAHPR-MRVPVSSYSA-N 0 0 223.297 1.535 10 30 BDEERN C[C@H]1CC[C@](C=O)(Cc2ncnn2C)C1 ZINC000307036470 351438069 /nfs/dbraw/zinc/43/80/69/351438069.db2.gz XIRXWNINCIBDJI-GXSJLCMTSA-N 0 0 207.277 1.363 10 30 BDEERN CCn1ccnc1[C@H]1CCC[C@H](C=O)O1 ZINC000307051354 351452970 /nfs/dbraw/zinc/45/29/70/351452970.db2.gz SPYIODZEGMWSOW-NXEZZACHSA-N 0 0 208.261 1.712 10 30 BDEERN CC(C)(C=O)N1CCC=C(Br)C1 ZINC000404531106 351497216 /nfs/dbraw/zinc/49/72/16/351497216.db2.gz CTIZCHAYAMYZDO-UHFFFAOYSA-N 0 0 232.121 1.948 10 30 BDEERN C#C[C@@H](C)Nc1ncc(Br)c(C)n1 ZINC000307204225 351606346 /nfs/dbraw/zinc/60/63/46/351606346.db2.gz GCJPFTVMKYFUSU-ZCFIWIBFSA-N 0 0 240.104 1.981 10 30 BDEERN C#Cc1ccc(OCC2CCOCC2)nc1 ZINC000606302240 351554787 /nfs/dbraw/zinc/55/47/87/351554787.db2.gz JHESAFDXNADSIL-UHFFFAOYSA-N 0 0 217.268 1.868 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)C#CBr)[C@H](C)O1 ZINC000307253122 351784039 /nfs/dbraw/zinc/78/40/39/351784039.db2.gz UPRDMQRSUNVJOZ-CSMHCCOUSA-N 0 0 246.104 1.024 10 30 BDEERN Cc1nn(C)cc1[C@H]1CCC[C@@H](C=O)O1 ZINC000307254430 351788661 /nfs/dbraw/zinc/78/86/61/351788661.db2.gz XVMSPSASZQELOX-GXSJLCMTSA-N 0 0 208.261 1.538 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](SCC(N)=O)C1 ZINC000300878066 363092744 /nfs/dbraw/zinc/09/27/44/363092744.db2.gz YQRVGHZOHUYIKU-IWSPIJDZSA-N 0 0 212.318 1.533 10 30 BDEERN C=C(C)C(=O)NCc1nc2ccccc2n1C ZINC000040194161 187528336 /nfs/dbraw/zinc/52/83/36/187528336.db2.gz MCOLEERPRSSHLQ-UHFFFAOYSA-N 0 0 229.283 1.766 10 30 BDEERN Cn1cc(Oc2ccc(C#N)cc2[N+](=O)[O-])cn1 ZINC000302340345 180663472 /nfs/dbraw/zinc/66/34/72/180663472.db2.gz WIJGHDBRXVYTAK-UHFFFAOYSA-N 0 0 244.210 1.992 10 30 BDEERN C=CC(C)(C)CCNC(=O)[C@H]1CC(F)(F)CN1 ZINC000638455766 352265713 /nfs/dbraw/zinc/26/57/13/352265713.db2.gz ZIGWHZOCCVFXDD-SECBINFHSA-N 0 0 246.301 1.702 10 30 BDEERN C=CC(C)(C)CCNC(=O)[C@H]1NCCO[C@@H]1C ZINC000638454358 352267655 /nfs/dbraw/zinc/26/76/55/352267655.db2.gz GYXXASLIGMBJGH-MNOVXSKESA-N 0 0 240.347 1.082 10 30 BDEERN CCC1(NC(=O)C#CBr)CC1 ZINC000307350840 352248019 /nfs/dbraw/zinc/24/80/19/352248019.db2.gz ZHTYOCOYOKWAMM-UHFFFAOYSA-N 0 0 216.078 1.401 10 30 BDEERN COC(=O)Cc1ccc(C#CCCO)cc1 ZINC000038997487 352552595 /nfs/dbraw/zinc/55/25/95/352552595.db2.gz LELZTXZAXXLOAA-UHFFFAOYSA-N 0 0 218.252 1.136 10 30 BDEERN N#C[C@H]1CCCN1C(=O)NCc1ccccc1 ZINC000232304312 352610622 /nfs/dbraw/zinc/61/06/22/352610622.db2.gz QDJWEOWXOAIFMZ-GFCCVEGCSA-N 0 0 229.283 1.884 10 30 BDEERN C[C@@H]1C[C@H]1CNC(=O)C#CBr ZINC000307404414 352579890 /nfs/dbraw/zinc/57/98/90/352579890.db2.gz COPVKMGHOXCYNO-RQJHMYQMSA-N 0 0 216.078 1.114 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@H](C)CC1 ZINC000307537174 352640878 /nfs/dbraw/zinc/64/08/78/352640878.db2.gz QIALKCCSOYYKEL-SFYZADRCSA-N 0 0 219.375 1.659 10 30 BDEERN CC[C@H](S)C(=O)N1CCC(C)(O)CC1 ZINC000307540349 352644116 /nfs/dbraw/zinc/64/41/16/352644116.db2.gz RGGQYTIGFRCSHK-QMMMGPOBSA-N 0 0 217.334 1.068 10 30 BDEERN C[C@@H](NC(=O)C#CBr)C(F)(F)F ZINC000307613339 352670975 /nfs/dbraw/zinc/67/09/75/352670975.db2.gz JQZDIIVRAVEKTO-SCSAIBSYSA-N 0 0 244.010 1.409 10 30 BDEERN CC[C@H](S)C(=O)N[C@H]1CCOC[C@@H]1C ZINC000307531583 352638134 /nfs/dbraw/zinc/63/81/34/352638134.db2.gz XSMFXXXIUZPHCK-CIUDSAMLSA-N 0 0 217.334 1.236 10 30 BDEERN CC(=O)[C@](C)(C#N)c1ncncc1Cl ZINC000306187163 352990089 /nfs/dbraw/zinc/99/00/89/352990089.db2.gz AUAGQJMLUHBXJP-VIFPVBQESA-N 0 0 209.636 1.500 10 30 BDEERN N#CCc1c[nH]c(=O)cc1C(F)(F)F ZINC000306902417 353045038 /nfs/dbraw/zinc/04/50/38/353045038.db2.gz QGXMMJBVKCSNDR-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN O=C(C#CBr)NCc1cncs1 ZINC000307719254 353108897 /nfs/dbraw/zinc/10/88/97/353108897.db2.gz QXUUCBLXYDSXFN-UHFFFAOYSA-N 0 0 245.101 1.115 10 30 BDEERN N/C(=N\O)Nc1ccc(F)cc1Br ZINC000052833385 353109253 /nfs/dbraw/zinc/10/92/53/353109253.db2.gz CGDRGPCGHFONCW-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN N#CCNC(=O)c1sc(Cl)nc1Cl ZINC000307745830 353124726 /nfs/dbraw/zinc/12/47/26/353124726.db2.gz SVEKDIUHUHVVHI-UHFFFAOYSA-N 0 0 236.083 1.703 10 30 BDEERN N/C(=N/O)Nc1ccc(F)c(Br)c1 ZINC000160071850 353130517 /nfs/dbraw/zinc/13/05/17/353130517.db2.gz MSCOAKIRNXEKSU-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN N#Cc1cccc(NO[C@H]2CCCCO2)n1 ZINC000301809363 188059656 /nfs/dbraw/zinc/05/96/56/188059656.db2.gz BAXVYHDHUMAMST-NSHDSACASA-N 0 0 219.244 1.823 10 30 BDEERN CC#CC(=O)Nc1cnc(Br)cn1 ZINC000232647919 353151943 /nfs/dbraw/zinc/15/19/43/353151943.db2.gz IEQLUGATBVNLPB-UHFFFAOYSA-N 0 0 240.060 1.201 10 30 BDEERN C=CCCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000177883102 188079927 /nfs/dbraw/zinc/07/99/27/188079927.db2.gz PPWQYJKNFVENAX-QWRGUYRKSA-N 0 0 211.305 1.979 10 30 BDEERN Cc1ccc(NC(=O)/C(=N\O)NC2CC2)cc1 ZINC000005745955 188103143 /nfs/dbraw/zinc/10/31/43/188103143.db2.gz PQXZKXWLEMZBMJ-UHFFFAOYSA-N 0 0 233.271 1.473 10 30 BDEERN C=CC[C@]1(C(=O)OCC)C[C@H](C)OC1=O ZINC000255967315 188086746 /nfs/dbraw/zinc/08/67/46/188086746.db2.gz CNMRGGPDQFEGBB-GZMMTYOYSA-N 0 0 212.245 1.447 10 30 BDEERN CC(C)[C@H](C)N(C)c1ccc(/C(N)=N/O)cn1 ZINC000036787414 188112616 /nfs/dbraw/zinc/11/26/16/188112616.db2.gz MPVOPKHIYGPBHE-VIFPVBQESA-N 0 0 236.319 1.657 10 30 BDEERN N#CCNC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000037489282 188113900 /nfs/dbraw/zinc/11/39/00/188113900.db2.gz BZATXJCVQDTEQK-UHFFFAOYSA-N 0 0 220.188 1.240 10 30 BDEERN C/C(=N\[C@@H](C#N)[C@@H](N)C#N)c1ccccc1 ZINC000073647422 188114387 /nfs/dbraw/zinc/11/43/87/188114387.db2.gz JSJJTIYQJKSCML-STQKSKDHSA-N 0 0 212.256 1.239 10 30 BDEERN N#C[C@@]1(NC[C@@H]2CCCO2)CCSC1 ZINC000037939877 188115772 /nfs/dbraw/zinc/11/57/72/188115772.db2.gz LYFFXNOPWMJKRY-UWVGGRQHSA-N 0 0 212.318 1.154 10 30 BDEERN C[C@H](C#N)CN(C)CCOc1ccc(N)cc1 ZINC000042454830 188119727 /nfs/dbraw/zinc/11/97/27/188119727.db2.gz QXVBYFWEYXRUFE-LLVKDONJSA-N 0 0 233.315 1.739 10 30 BDEERN CCc1nccn1-c1ncc(N)cc1C#N ZINC000042419553 188119815 /nfs/dbraw/zinc/11/98/15/188119815.db2.gz ASAQFAQIRDJNCM-UHFFFAOYSA-N 0 0 213.244 1.284 10 30 BDEERN CC(=O)N1CC[C@@]2(CC[C@H](CS)C2)C1 ZINC000095082831 188145529 /nfs/dbraw/zinc/14/55/29/188145529.db2.gz NINVFSODLVSJIO-WDEREUQCSA-N 0 0 213.346 1.955 10 30 BDEERN CCC[C@H](C#N)C(=O)Nc1cnn(CC)c1 ZINC000044823021 188124018 /nfs/dbraw/zinc/12/40/18/188124018.db2.gz LTBNCFNAICQAAU-SECBINFHSA-N 0 0 220.276 1.781 10 30 BDEERN N#Cc1cc(Sc2nc(N)cc(N)n2)ccn1 ZINC000061815540 188128208 /nfs/dbraw/zinc/12/82/08/188128208.db2.gz WVKMMZFGLQATKI-UHFFFAOYSA-N 0 0 244.283 1.059 10 30 BDEERN N#CCCN(c1ncnc(Cl)c1N)C1CC1 ZINC000062363788 188128770 /nfs/dbraw/zinc/12/87/70/188128770.db2.gz DVXLUYFZZCJDHI-UHFFFAOYSA-N 0 0 237.694 1.595 10 30 BDEERN C/C(=N\O)c1ccc(C)cc1O[C@@H](C)C(N)=O ZINC000104336512 188151344 /nfs/dbraw/zinc/15/13/44/188151344.db2.gz PFRIIJDTCVYOJP-PFMRQGHBSA-N 0 0 236.271 1.446 10 30 BDEERN CC(N=NC(N)=S)c1ccccc1[N+](=O)[O-] ZINC000015923568 188169723 /nfs/dbraw/zinc/16/97/23/188169723.db2.gz ZXTPCFPNMVQYEQ-IZZDOVSWSA-N 0 0 238.272 1.563 10 30 BDEERN C=C(CC)[C@H](CO)NC(=O)OC(C)(C)C ZINC000039093907 188193459 /nfs/dbraw/zinc/19/34/59/188193459.db2.gz YOOOANLJXPKTFV-VIFPVBQESA-N 0 0 215.293 1.838 10 30 BDEERN C=CCNc1cnccc1C(=O)OCC ZINC000039086922 188178771 /nfs/dbraw/zinc/17/87/71/188178771.db2.gz GPEXVHLAJSQHIM-UHFFFAOYSA-N 0 0 206.245 1.856 10 30 BDEERN Cc1nc(N)sc1C(=O)N[C@H](C)CC#N ZINC000055176116 188178838 /nfs/dbraw/zinc/17/88/38/188178838.db2.gz RTDMJUZJDKDGFF-RXMQYKEDSA-N 0 0 224.289 1.066 10 30 BDEERN C=C[C@H](O)c1ccc(NS(C)(=O)=O)cc1 ZINC000021987032 188179802 /nfs/dbraw/zinc/17/98/02/188179802.db2.gz ZIVIIACMCYQFGA-JTQLQIEISA-N 0 0 227.285 1.278 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000251993040 353292574 /nfs/dbraw/zinc/29/25/74/353292574.db2.gz WBSOZJBNJOGPHP-YNEHKIRRSA-N 0 0 235.327 1.864 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)C1(C#N)CCCC1 ZINC000134260538 353479030 /nfs/dbraw/zinc/47/90/30/353479030.db2.gz WKTQBCFNUUMXBH-UWVGGRQHSA-N 0 0 222.288 1.364 10 30 BDEERN C#CCCCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000192163910 353546582 /nfs/dbraw/zinc/54/65/82/353546582.db2.gz BJDHVGYTDPVLEX-WDEREUQCSA-N 0 0 209.289 1.474 10 30 BDEERN Cc1ncccc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000093655712 353497056 /nfs/dbraw/zinc/49/70/56/353497056.db2.gz BPGCQNPCGTTYRU-ZYHUDNBSSA-N 0 0 229.283 1.812 10 30 BDEERN CC#CCNC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000136035671 353611453 /nfs/dbraw/zinc/61/14/53/353611453.db2.gz BAGQHRWVWBPJKZ-GFCCVEGCSA-N 0 0 246.314 1.290 10 30 BDEERN N#Cc1cnccc1N1CC[C@@H](CCO)C1 ZINC000399038375 353707595 /nfs/dbraw/zinc/70/75/95/353707595.db2.gz PECUZXIJNYWBIU-JTQLQIEISA-N 0 0 217.272 1.162 10 30 BDEERN CC(C)=CC(=O)c1c(Br)nnn1C ZINC000232561315 353735347 /nfs/dbraw/zinc/73/53/47/353735347.db2.gz LHUZGGXVPUVYFZ-UHFFFAOYSA-N 0 0 244.092 1.727 10 30 BDEERN O=C1C=C(N2CCO[C@H]3CCC[C@@H]32)CC1 ZINC000160229684 353809360 /nfs/dbraw/zinc/80/93/60/353809360.db2.gz GCVLJEUPQLECEZ-RYUDHWBXSA-N 0 0 207.273 1.487 10 30 BDEERN N#CC1(NCCCO)Cc2ccccc2C1 ZINC000053709028 181030486 /nfs/dbraw/zinc/03/04/86/181030486.db2.gz DCQXHJZCYMIDQH-UHFFFAOYSA-N 0 0 216.284 1.020 10 30 BDEERN N#CCC(=O)Nc1ccc([N+](=O)[O-])c(F)c1 ZINC000083352327 181033971 /nfs/dbraw/zinc/03/39/71/181033971.db2.gz MHFYULKGTQZMTJ-UHFFFAOYSA-N 0 0 223.163 1.586 10 30 BDEERN N#CCC(=O)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000083357124 181034289 /nfs/dbraw/zinc/03/42/89/181034289.db2.gz WAAXHAHRAMYGOF-UHFFFAOYSA-N 0 0 230.183 1.319 10 30 BDEERN N#CCN(CC#N)C(=O)CCc1ccc(N)cc1 ZINC000038051642 181039322 /nfs/dbraw/zinc/03/93/22/181039322.db2.gz DYSJELLOQUZUIL-UHFFFAOYSA-N 0 0 242.282 1.077 10 30 BDEERN N#CCCN(C(=O)[C@@H]1CCCO1)C1CC1 ZINC000042548729 181037237 /nfs/dbraw/zinc/03/72/37/181037237.db2.gz AKWTWWFGPSONPM-JTQLQIEISA-N 0 0 208.261 1.070 10 30 BDEERN N#CCCN(Cc1ncccn1)C1CC1 ZINC000054459896 181037663 /nfs/dbraw/zinc/03/76/63/181037663.db2.gz XLURBKGZYSYHFK-UHFFFAOYSA-N 0 0 202.261 1.355 10 30 BDEERN N#CNC(=NC1CC1)Nc1cccnc1 ZINC000017121549 181053437 /nfs/dbraw/zinc/05/34/37/181053437.db2.gz MMDTYIREYCRUJE-UHFFFAOYSA-N 0 0 201.233 1.083 10 30 BDEERN N#C[C@@H](NCCO)c1cccc(C(F)(F)F)c1 ZINC000053707880 181057418 /nfs/dbraw/zinc/05/74/18/181057418.db2.gz LHXGLZWYCCYTSM-SNVBAGLBSA-N 0 0 244.216 1.852 10 30 BDEERN N#C[C@@H](N)Cn1ccnc1-c1cccs1 ZINC000045323109 181056512 /nfs/dbraw/zinc/05/65/12/181056512.db2.gz FQGJOMASMMZTLG-MRVPVSSYSA-N 0 0 218.285 1.462 10 30 BDEERN N#C[C@@H](N)COc1ccc(F)cc1Cl ZINC000019666040 181056723 /nfs/dbraw/zinc/05/67/23/181056723.db2.gz QUBKDRPBXMXTJX-SSDOTTSWSA-N 0 0 214.627 1.709 10 30 BDEERN N#C[C@H](N)CSc1nc2ccccc2o1 ZINC000045365071 181064458 /nfs/dbraw/zinc/06/44/58/181064458.db2.gz FPSSQHWFOSRBMQ-ZETCQYMHSA-N 0 0 219.269 1.771 10 30 BDEERN N#C[C@H](N)CCOc1cccc2cccnc21 ZINC000019666764 181064851 /nfs/dbraw/zinc/06/48/51/181064851.db2.gz STRWBEFDVCWULU-LLVKDONJSA-N 0 0 227.267 1.855 10 30 BDEERN N#C[C@H](N)COc1ccc(F)cc1Cl ZINC000019666043 181065330 /nfs/dbraw/zinc/06/53/30/181065330.db2.gz QUBKDRPBXMXTJX-ZETCQYMHSA-N 0 0 214.627 1.709 10 30 BDEERN N#C[C@H](NC[C@H]1CCCO1)c1ccc(O)cc1 ZINC000037940099 181065559 /nfs/dbraw/zinc/06/55/59/181065559.db2.gz IZPGERLUCCCGFJ-OLZOCXBDSA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cnccn1 ZINC000061892652 181061049 /nfs/dbraw/zinc/06/10/49/181061049.db2.gz AHNVEVWWIMDPIG-GXSJLCMTSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1cccs1 ZINC000057493928 181068431 /nfs/dbraw/zinc/06/84/31/181068431.db2.gz BXCOYTNNGHAOEN-MRVPVSSYSA-N 0 0 206.270 1.876 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1ccc(F)cc1 ZINC000057498979 181068781 /nfs/dbraw/zinc/06/87/81/181068781.db2.gz WQFYHPPCUWGOAR-LLVKDONJSA-N 0 0 218.231 1.954 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1N ZINC000061890557 181068826 /nfs/dbraw/zinc/06/88/26/181068826.db2.gz QJSABLWREFVXKX-PELKAZGASA-N 0 0 247.273 1.830 10 30 BDEERN N#Cc1cc(Br)c(NN)nc1Cl ZINC000096032594 181081566 /nfs/dbraw/zinc/08/15/66/181081566.db2.gz WKHNJDDEPDBXFX-UHFFFAOYSA-N 0 0 247.483 1.655 10 30 BDEERN N#Cc1cc(F)ccc1NCCn1ccnn1 ZINC000136314753 181088186 /nfs/dbraw/zinc/08/81/86/181088186.db2.gz KNDMTPRQRWFGLJ-UHFFFAOYSA-N 0 0 231.234 1.401 10 30 BDEERN N#Cc1cc(F)ccc1N[C@@H]1CCCNC1=O ZINC000111026817 181088275 /nfs/dbraw/zinc/08/82/75/181088275.db2.gz PHNVFPRPNFYKNO-LLVKDONJSA-N 0 0 233.246 1.388 10 30 BDEERN N#Cc1cc(N)ccc1OCc1ncccn1 ZINC000054458163 181088986 /nfs/dbraw/zinc/08/89/86/181088986.db2.gz SRYHFLMEJQZIEZ-UHFFFAOYSA-N 0 0 226.239 1.509 10 30 BDEERN N#Cc1cc(I)c[nH]1 ZINC000095929550 181089019 /nfs/dbraw/zinc/08/90/19/181089019.db2.gz MEUPPRKGBVQHPM-UHFFFAOYSA-N 0 0 217.997 1.491 10 30 BDEERN N#Cc1cc(N)cnc1OC[C@@H]1CCCCO1 ZINC000037759311 181090159 /nfs/dbraw/zinc/09/01/59/181090159.db2.gz IGIKYBNMDLXBRM-NSHDSACASA-N 0 0 233.271 1.483 10 30 BDEERN N#Cc1ccc(C[C@@H]2COCCC2=O)cc1 ZINC000095077836 181110642 /nfs/dbraw/zinc/11/06/42/181110642.db2.gz AZOMDTCOKOJBOI-GFCCVEGCSA-N 0 0 215.252 1.706 10 30 BDEERN N#Cc1ccc(NCCCCn2cnnc2)nc1 ZINC000301484372 181121625 /nfs/dbraw/zinc/12/16/25/181121625.db2.gz YLXQPJPWYVJOAG-UHFFFAOYSA-N 0 0 242.286 1.437 10 30 BDEERN N#Cc1ccc(N2CCC[C@@H]2CO)c(N)c1 ZINC000042433958 181115525 /nfs/dbraw/zinc/11/55/25/181115525.db2.gz YXWHBRYJEMPOPP-SNVBAGLBSA-N 0 0 217.272 1.102 10 30 BDEERN N#Cc1ccc(N2C[C@@H](C#N)CC2=O)cc1 ZINC000033433177 181116343 /nfs/dbraw/zinc/11/63/43/181116343.db2.gz IJCUYZGMWJELRF-SNVBAGLBSA-N 0 0 211.224 1.435 10 30 BDEERN N#Cc1ccc(NC(=O)N=C(N)N)cc1Cl ZINC000005784732 181118435 /nfs/dbraw/zinc/11/84/35/181118435.db2.gz FEYBPSKVORXMON-UHFFFAOYSA-N 0 0 237.650 1.017 10 30 in-man BDEERN N#Cc1ccc(OCC[NH2+]CCC(=O)[O-])cc1 ZINC000035386450 181127508 /nfs/dbraw/zinc/12/75/08/181127508.db2.gz PLWJSDLFPJILLY-UHFFFAOYSA-N 0 0 234.255 1.001 10 30 BDEERN N#Cc1ccc(O[C@@H]2CCC[C@@H]2O)cc1 ZINC000037690285 181129048 /nfs/dbraw/zinc/12/90/48/181129048.db2.gz BZSQLBGIFQSQOG-NWDGAFQWSA-N 0 0 203.241 1.850 10 30 BDEERN N#Cc1cccc(C(=O)NC[C@H]2CCC[C@H]2O)c1 ZINC000089163595 181135620 /nfs/dbraw/zinc/13/56/20/181135620.db2.gz CFCAPGUNPOVBIE-CHWSQXEVSA-N 0 0 244.294 1.449 10 30 BDEERN N#Cc1ccccc1NCC(=O)N1CCCC1 ZINC000060362117 181148195 /nfs/dbraw/zinc/14/81/95/181148195.db2.gz LBAYLMGTRWJYGL-UHFFFAOYSA-N 0 0 229.283 1.593 10 30 BDEERN N#Cc1cccnc1N1CCC[C@@]12CCOC2 ZINC000310296611 181152281 /nfs/dbraw/zinc/15/22/81/181152281.db2.gz ARMQPEHOHHJYBA-ZDUSSCGKSA-N 0 0 229.283 1.713 10 30 BDEERN C=CCNCC(=O)c1ccc(OC)c(F)c1 ZINC000049819134 166399142 /nfs/dbraw/zinc/39/91/42/166399142.db2.gz KBFDCLUINKKENP-UHFFFAOYSA-N 0 0 223.247 1.793 10 30 BDEERN N#Cc1cn2c3ccccc3nc2nc1N ZINC000102996774 181161134 /nfs/dbraw/zinc/16/11/34/181161134.db2.gz AVFUWLZHHVLNCG-UHFFFAOYSA-N 0 0 209.212 1.336 10 30 BDEERN N#Cc1cnn2c1ncc1c2CCCC1=O ZINC000072466772 181165444 /nfs/dbraw/zinc/16/54/44/181165444.db2.gz VFLXNMHIWIQUQB-UHFFFAOYSA-N 0 0 212.212 1.120 10 30 BDEERN N#Cc1ncccc1CSc1nccc(=O)[nH]1 ZINC000061665033 181170964 /nfs/dbraw/zinc/17/09/64/181170964.db2.gz GDJQNKWQFWNXGN-UHFFFAOYSA-N 0 0 244.279 1.741 10 30 BDEERN N#Cc1nc(NCc2cc[nH]n2)ccc1[N+](=O)[O-] ZINC000236422338 181167833 /nfs/dbraw/zinc/16/78/33/181167833.db2.gz XEFPVTQFVNSIOY-UHFFFAOYSA-N 0 0 244.214 1.197 10 30 BDEERN N#Cc1ncn(-c2cccc(F)c2[N+](=O)[O-])n1 ZINC000061843140 181176125 /nfs/dbraw/zinc/17/61/25/181176125.db2.gz GDKZABOHYNRRMR-UHFFFAOYSA-N 0 0 233.162 1.186 10 30 BDEERN N/C(=N/O)[C@@H](NC(=O)CC1CC1)c1ccccc1 ZINC000049732406 181178990 /nfs/dbraw/zinc/17/89/90/181178990.db2.gz KUEUVLXAFLSFBU-LBPRGKRZSA-N 0 0 247.298 1.390 10 30 BDEERN N/C(=N/O)c1cc(Sc2cnccn2)ccn1 ZINC000104361364 181179210 /nfs/dbraw/zinc/17/92/10/181179210.db2.gz CAZHISOYUDBLRI-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN N/C(=N\O)c1ccccc1OC[C@H]1CCCO1 ZINC000019507414 181180779 /nfs/dbraw/zinc/18/07/79/181180779.db2.gz CLYFYWPZQXPWJL-SECBINFHSA-N 0 0 236.271 1.339 10 30 BDEERN N/C(=N\O)c1ccc(OC[C@H]2CCCO2)cc1 ZINC000019424581 181181759 /nfs/dbraw/zinc/18/17/59/181181759.db2.gz CFVPFSOMBABRMT-LLVKDONJSA-N 0 0 236.271 1.339 10 30 BDEERN N/C(CCCCOc1ccc(CO)cc1)=N/O ZINC000049580520 181182629 /nfs/dbraw/zinc/18/26/29/181182629.db2.gz UTSZRRIUCDYYHD-UHFFFAOYSA-N 0 0 238.287 1.474 10 30 BDEERN C=C1CCN(S(=O)(=O)[C@H]2CCCOC2)CC1 ZINC000336008868 134050152 /nfs/dbraw/zinc/05/01/52/134050152.db2.gz WLHQJYAVMCZUPM-NSHDSACASA-N 0 0 245.344 1.147 10 30 BDEERN CC(=O)C=C1CCN(C(=O)N(C)C)CC1 ZINC000168397824 355771406 /nfs/dbraw/zinc/77/14/06/355771406.db2.gz XBSIEVIUEZQVCZ-UHFFFAOYSA-N 0 0 210.277 1.279 10 30 BDEERN C[C@@H]1C[C@@H](C)[C@H](C)N(C(=O)CS)C1 ZINC000166881062 355859826 /nfs/dbraw/zinc/85/98/26/355859826.db2.gz VGBPTBIKOUUSNS-HLTSFMKQSA-N 0 0 201.335 1.809 10 30 BDEERN CN1CCN(C(=O)C2CCCCC2)C[C@H]1C#N ZINC000336060670 134068816 /nfs/dbraw/zinc/06/88/16/134068816.db2.gz VHJCKEYOCNMIKN-GFCCVEGCSA-N 0 0 235.331 1.233 10 30 BDEERN NC(=O)CCOc1cccc2c1CC/C2=N\O ZINC000062800259 181226894 /nfs/dbraw/zinc/22/68/94/181226894.db2.gz POMKDFJNFVCJOJ-GXDHUFHOSA-N 0 0 234.255 1.065 10 30 BDEERN Cc1cc(N2CC[C@@H](O)C2)c(C#N)c(C)n1 ZINC000087975109 356384863 /nfs/dbraw/zinc/38/48/63/356384863.db2.gz NVLGZZQMLYGLQF-SNVBAGLBSA-N 0 0 217.272 1.141 10 30 BDEERN CCOC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000384156954 356414744 /nfs/dbraw/zinc/41/47/44/356414744.db2.gz UZXPDFPDMMJEJC-ZJUUUORDSA-N 0 0 224.304 1.610 10 30 BDEERN CC[C@]1(c2ccc(F)cn2)O[C@H]1C(=O)OC ZINC000164290308 538461924 /nfs/dbraw/zinc/46/19/24/538461924.db2.gz LPKHPYZUPAHBST-GXSJLCMTSA-N 0 0 225.219 1.398 10 30 BDEERN Cn1ncc(N)c1-c1ccc(C#N)s1 ZINC000675070752 538500844 /nfs/dbraw/zinc/50/08/44/538500844.db2.gz SKLVIYGQFBSYPC-UHFFFAOYSA-N 0 0 204.258 1.602 10 30 BDEERN CC[C@](C)(C#N)N1C(=O)c2ccccc2C1=O ZINC000040366049 356675002 /nfs/dbraw/zinc/67/50/02/356675002.db2.gz MPFVYWZBAGVSDS-CYBMUJFWSA-N 0 0 228.251 1.975 10 30 BDEERN C#Cc1ccc(NC(=O)CC(=O)OC)cc1 ZINC000675079618 538518276 /nfs/dbraw/zinc/51/82/76/538518276.db2.gz VNDDRFZEISVIQY-UHFFFAOYSA-N 0 0 217.224 1.170 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)CC(C)(C)OC ZINC000084324181 538530795 /nfs/dbraw/zinc/53/07/95/538530795.db2.gz SNJDGTBZICBFDD-GMSGAONNSA-N 0 0 202.250 1.132 10 30 BDEERN N#C[C@H]1CN(c2ccc(C=O)s2)CCO1 ZINC000086655544 538558916 /nfs/dbraw/zinc/55/89/16/538558916.db2.gz CKVQPJJPKPDQNW-QMMMGPOBSA-N 0 0 222.269 1.289 10 30 BDEERN C=C1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 ZINC000114151217 356702308 /nfs/dbraw/zinc/70/23/08/356702308.db2.gz LEQFXSMBUFJQLZ-VIFPVBQESA-N 0 0 213.277 1.544 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]1(CC)COC ZINC000086166046 538552134 /nfs/dbraw/zinc/55/21/34/538552134.db2.gz MHDZUYGCJVVQGA-WDEREUQCSA-N 0 0 216.277 1.524 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]12COCC2(C)C ZINC000312974516 538573111 /nfs/dbraw/zinc/57/31/11/538573111.db2.gz PMEGNSSUYAXYDE-NEPJUHHUSA-N 0 0 228.288 1.524 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@@]2(C)C(=O)OC ZINC000227198666 538615932 /nfs/dbraw/zinc/61/59/32/538615932.db2.gz RBEHRNSLGWNYPA-USWWRNFRSA-N 0 0 228.288 1.666 10 30 BDEERN N#Cc1ccc(Br)cc1NC(N)=O ZINC000226097362 356869616 /nfs/dbraw/zinc/86/96/16/356869616.db2.gz QXCKVPWXWCPOQU-UHFFFAOYSA-N 0 0 240.060 1.811 10 30 BDEERN Cn1ncc(N)c1-c1ccc(CC#N)cc1 ZINC000685948673 538891268 /nfs/dbraw/zinc/89/12/68/538891268.db2.gz STLSCXXRAGWLSG-UHFFFAOYSA-N 0 0 212.256 1.735 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000190824500 357726879 /nfs/dbraw/zinc/72/68/79/357726879.db2.gz YPNYVWSSWANTBK-LOWVWBTDSA-N 0 0 238.331 1.856 10 30 BDEERN C#CCCCC(=O)N1CCCC[C@H]1c1nc[nH]n1 ZINC000192199518 357825889 /nfs/dbraw/zinc/82/58/89/357825889.db2.gz MDIDQIICAVLKPU-NSHDSACASA-N 0 0 246.314 1.662 10 30 BDEERN C=CC[C@@H](C)[C@H](C(C)C)S(N)(=O)=O ZINC000584639978 358125911 /nfs/dbraw/zinc/12/59/11/358125911.db2.gz AFQTTWOWBXQKFE-BDAKNGLRSA-N 0 0 205.323 1.512 10 30 BDEERN COC(=O)C1=CC(=O)[C@](C)(c2ccccc2)O1 ZINC000040467010 358237435 /nfs/dbraw/zinc/23/74/35/358237435.db2.gz PJVUDBOJRVKLHZ-ZDUSSCGKSA-N 0 0 232.235 1.558 10 30 BDEERN CC(C)(C)S(=O)(=O)/N=C1\C=CCC1 ZINC000584611472 358275488 /nfs/dbraw/zinc/27/54/88/358275488.db2.gz FCABGFZWUREOHI-CSKARUKUSA-N 0 0 201.291 1.906 10 30 BDEERN C=CC[C@H](Cc1ccc2c(c1)OCO2)C(N)=O ZINC000584615072 358279391 /nfs/dbraw/zinc/27/93/91/358279391.db2.gz NNESSHVAGBRBLR-SNVBAGLBSA-N 0 0 233.267 1.635 10 30 BDEERN Cc1ccc(C(=O)[C@@H](C)OS(C)(=O)=O)cc1 ZINC000584591590 358249427 /nfs/dbraw/zinc/24/94/27/358249427.db2.gz HQFNODNYLBHDGX-SECBINFHSA-N 0 0 242.296 1.542 10 30 BDEERN N#Cc1ccccc1C(=O)Nc1ccc[nH]c1=O ZINC000584592758 358251061 /nfs/dbraw/zinc/25/10/61/358251061.db2.gz UOXYEYVILJAJIE-UHFFFAOYSA-N 0 0 239.234 1.911 10 30 BDEERN C=CC[C@@H](C)[C@H](C1CCC1)S(N)(=O)=O ZINC000584600618 358256996 /nfs/dbraw/zinc/25/69/96/358256996.db2.gz UDYWEMDXYMAQED-PSASIEDQSA-N 0 0 217.334 1.656 10 30 BDEERN O=C[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000584601128 358257648 /nfs/dbraw/zinc/25/76/48/358257648.db2.gz RQWBKKRISWZEQS-TXEJJXNPSA-N 0 0 233.267 1.890 10 30 BDEERN C#C[C@@](OC(C)=O)(C1CC1)C1(C#N)CC1 ZINC000584602847 358260638 /nfs/dbraw/zinc/26/06/38/358260638.db2.gz FBFMBYODWCRPGC-GFCCVEGCSA-N 0 0 203.241 1.635 10 30 BDEERN C=CCC[C@@H]1CC1(C(=O)OC)C(=O)OC ZINC000584602643 358260743 /nfs/dbraw/zinc/26/07/43/358260743.db2.gz QUSCUWPXPVAKOJ-MRVPVSSYSA-N 0 0 212.245 1.305 10 30 BDEERN CCOC(=O)/C(C(C)=O)=C1/O[C@@H](C)CS1 ZINC000584602984 358261290 /nfs/dbraw/zinc/26/12/90/358261290.db2.gz FEAVLXMEOVXDBR-KOFSDNFQSA-N 0 0 230.285 1.502 10 30 BDEERN COC(=O)c1n[nH]nc1-c1ccc(C#N)cc1 ZINC000584607023 358267417 /nfs/dbraw/zinc/26/74/17/358267417.db2.gz RBJGDQVINZSWRC-UHFFFAOYSA-N 0 0 228.211 1.130 10 30 BDEERN CN(C#Cc1ccc(F)cc1)S(C)(=O)=O ZINC000584607103 358267427 /nfs/dbraw/zinc/26/74/27/358267427.db2.gz CXDZOEDQHNDJQI-UHFFFAOYSA-N 0 0 227.260 1.026 10 30 BDEERN CC[C@H](C=O)[C@H](C[N+](=O)[O-])c1ccco1 ZINC000584608716 358269199 /nfs/dbraw/zinc/26/91/99/358269199.db2.gz MMFOIQXZNSNLCU-BDAKNGLRSA-N 0 0 211.217 1.865 10 30 BDEERN CCCCOC=CC(=O)[C@@H](C)C(=O)OC ZINC000584610124 358272666 /nfs/dbraw/zinc/27/26/66/358272666.db2.gz JWTXQQUYYLFGBF-BNICOGTQSA-N 0 0 214.261 1.695 10 30 BDEERN C=C(C)CN(C(C)=O)[S@](=O)C(C)(C)C ZINC000584610729 358273879 /nfs/dbraw/zinc/27/38/79/358273879.db2.gz YEMFLGOOSJVKNO-CQSZACIVSA-N 0 0 217.334 1.873 10 30 BDEERN N#Cc1ccc2c(ccn2[C@H]2OC[C@@H](CO)O2)c1 ZINC000584618986 358285595 /nfs/dbraw/zinc/28/55/95/358285595.db2.gz OGYRMFNCXIKHKO-YPMHNXCESA-N 0 0 244.250 1.377 10 30 BDEERN CCO/C=C(/CC(=O)OCC)C(C)=O ZINC000584648510 358303541 /nfs/dbraw/zinc/30/35/41/358303541.db2.gz JEOWCNPXMFIVMW-CLFYSBASSA-N 0 0 200.234 1.449 10 30 BDEERN C#CCOC[C@H]1O[C@@H]1c1ccc(F)cc1 ZINC000584657036 358308582 /nfs/dbraw/zinc/30/85/82/358308582.db2.gz UZNNYIVMPKJHLF-VXGBXAGGSA-N 0 0 206.216 1.915 10 30 BDEERN COC(=O)c1nc2ccc(C#N)cn2c1C ZINC000584647234 358332325 /nfs/dbraw/zinc/33/23/25/358332325.db2.gz MVKBBFHHMCJKRF-UHFFFAOYSA-N 0 0 215.212 1.301 10 30 BDEERN CCc1[nH]c(=O)c(C(=O)NCC#N)cc1Cl ZINC000584633181 358316185 /nfs/dbraw/zinc/31/61/85/358316185.db2.gz YPJBEUIURMZCMQ-UHFFFAOYSA-N 0 0 239.662 1.256 10 30 BDEERN C=C1C(=O)OC[C@@H]1c1ccc(OC)cc1 ZINC000584634618 358318957 /nfs/dbraw/zinc/31/89/57/358318957.db2.gz QNXBPTSQTFOTRQ-NSHDSACASA-N 0 0 204.225 1.892 10 30 BDEERN C=C1C(=O)N(c2ccccc2)CC[C@H]1O ZINC000584636250 358320360 /nfs/dbraw/zinc/32/03/60/358320360.db2.gz GFCSCUVHILKBFV-LLVKDONJSA-N 0 0 203.241 1.340 10 30 BDEERN Cc1cnccc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000310263569 358443903 /nfs/dbraw/zinc/44/39/03/358443903.db2.gz LXNSTBPXSASODY-ZYHUDNBSSA-N 0 0 229.283 1.812 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000130262387 358615435 /nfs/dbraw/zinc/61/54/35/358615435.db2.gz PAJVULQABZFSLN-QWRGUYRKSA-N 0 0 211.305 1.979 10 30 BDEERN COC(=O)c1coc(CN[C@H]2CCC[C@@H]2C#N)c1 ZINC000130829683 358648966 /nfs/dbraw/zinc/64/89/66/358648966.db2.gz LDYZDKZLEHRFKV-SKDRFNHKSA-N 0 0 248.282 1.848 10 30 BDEERN C[C@H](CC1CC1)NC(=O)c1cc(C#N)c[nH]1 ZINC000175640074 134286950 /nfs/dbraw/zinc/28/69/50/134286950.db2.gz KRLNGRMPMYHSKK-MRVPVSSYSA-N 0 0 217.272 1.805 10 30 BDEERN C=C(C)COCCNC(=O)N[C@H](C)C(C)C ZINC000134983533 358813551 /nfs/dbraw/zinc/81/35/51/358813551.db2.gz HSTCAUPGPJUKQD-LLVKDONJSA-N 0 0 228.336 1.923 10 30 BDEERN C=C(C)COCCNC(=O)N[C@@H](C)C(C)C ZINC000134983549 358813870 /nfs/dbraw/zinc/81/38/70/358813870.db2.gz HSTCAUPGPJUKQD-NSHDSACASA-N 0 0 228.336 1.923 10 30 BDEERN CC[C@@H](S)C(=O)N[C@H]1CCCSC1 ZINC000306158896 358953025 /nfs/dbraw/zinc/95/30/25/358953025.db2.gz DSIZJOLPGUEVCX-JGVFFNPUSA-N 0 0 219.375 1.707 10 30 BDEERN Cc1[nH]c(=S)sc1CC(=O)NO ZINC000306186764 359002939 /nfs/dbraw/zinc/00/29/39/359002939.db2.gz BLYAXDVIOYGZHZ-UHFFFAOYSA-N 0 0 204.276 1.162 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cccc(C(N)=O)c1 ZINC000071205065 359073891 /nfs/dbraw/zinc/07/38/91/359073891.db2.gz PBDDYCUHUKZKAG-STQMWFEESA-N 0 0 243.310 1.567 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1Oc2ccccc2[C@@H]1C ZINC000246653126 359154908 /nfs/dbraw/zinc/15/49/08/359154908.db2.gz FVDDZFHWRHGPTI-PTRXPTGYSA-N 0 0 230.267 1.579 10 30 BDEERN N#Cc1ccc(N2C[C@H]3CCC[C@@H]32)nn1 ZINC000611241526 359233132 /nfs/dbraw/zinc/23/31/32/359233132.db2.gz TXQRLJAKSMTRHL-SCZZXKLOSA-N 0 0 200.245 1.337 10 30 BDEERN N#Cc1cc(F)cc(OCC(F)F)c1N ZINC000169122229 359313906 /nfs/dbraw/zinc/31/39/06/359313906.db2.gz TWSNEASBKLEYGI-UHFFFAOYSA-N 0 0 216.162 1.923 10 30 BDEERN N#C[C@@]1(c2ncc(Cl)cn2)CCOC1 ZINC000306213770 359317008 /nfs/dbraw/zinc/31/70/08/359317008.db2.gz XRODEZUOOVQYHU-VIFPVBQESA-N 0 0 209.636 1.312 10 30 BDEERN CSC1([C@H](O)[C@@]2(C#N)CCOC2)CC1 ZINC000306224129 359348038 /nfs/dbraw/zinc/34/80/38/359348038.db2.gz SXRFZTRZXBBEPW-RKDXNWHRSA-N 0 0 213.302 1.173 10 30 BDEERN Cc1cc(N)c(C#N)cc1SCCO ZINC000306235823 359394785 /nfs/dbraw/zinc/39/47/85/359394785.db2.gz OOXSSZBQLIBBAD-UHFFFAOYSA-N 0 0 208.286 1.533 10 30 BDEERN CC[C@@H](C#N)N1CC(F)(F)C(F)(F)C1 ZINC000306331013 359632452 /nfs/dbraw/zinc/63/24/52/359632452.db2.gz FWUOPOJHTBNOAU-LURJTMIESA-N 0 0 210.174 1.875 10 30 BDEERN C/C=C/CCNC(=O)C#CBr ZINC000306398324 359763403 /nfs/dbraw/zinc/76/34/03/359763403.db2.gz YKMFALOLMJSADC-NSCUHMNNSA-N 0 0 216.078 1.425 10 30 BDEERN N#CCNC(=O)C[C@@H]1CC1(Cl)Cl ZINC000306449392 360016058 /nfs/dbraw/zinc/01/60/58/360016058.db2.gz YHPOIGIPYHLMFV-RXMQYKEDSA-N 0 0 207.060 1.210 10 30 BDEERN Cn1ncnc1C1=CC(=O)CC(C)(C)C1 ZINC000306470754 360092335 /nfs/dbraw/zinc/09/23/35/360092335.db2.gz RBQKMRHHDKRQQW-UHFFFAOYSA-N 0 0 205.261 1.588 10 30 BDEERN CC#CCNCc1ncccc1Br ZINC000306480768 360150376 /nfs/dbraw/zinc/15/03/76/360150376.db2.gz NMIKMBCDQIMXCI-UHFFFAOYSA-N 0 0 239.116 1.957 10 30 BDEERN N/C(=N\O)c1csc(Br)c1 ZINC000306483243 360150951 /nfs/dbraw/zinc/15/09/51/360150951.db2.gz GWLLNLUOIFCSEJ-UHFFFAOYSA-N 0 0 221.079 1.605 10 30 BDEERN C[C@H](S)C(=O)N[C@@H](C)[C@@H]1CCCCO1 ZINC000306478168 360124698 /nfs/dbraw/zinc/12/46/98/360124698.db2.gz ZKWORQACVQMHFO-CIUDSAMLSA-N 0 0 217.334 1.379 10 30 BDEERN C=C[C@H](C)NC(=O)C#CBr ZINC000306485078 360161167 /nfs/dbraw/zinc/16/11/67/360161167.db2.gz SUCIQOYHHNYSEC-LURJTMIESA-N 0 0 202.051 1.033 10 30 BDEERN C=C([C@H](O)c1ccncn1)C(F)(F)F ZINC000306503583 360299511 /nfs/dbraw/zinc/29/95/11/360299511.db2.gz WQUOUNHGCHJIOX-ZETCQYMHSA-N 0 0 204.151 1.629 10 30 BDEERN C=CCC(=O)Nc1n[nH]cc1Br ZINC000306532704 360392368 /nfs/dbraw/zinc/39/23/68/360392368.db2.gz MCYUDLODVUSTRH-UHFFFAOYSA-N 0 0 230.065 1.687 10 30 BDEERN Cc1cccc(S(=O)(=O)C[C@H]2CO2)c1 ZINC000228456233 360358806 /nfs/dbraw/zinc/35/88/06/360358806.db2.gz WPHJSPVZZRXDKS-SECBINFHSA-N 0 0 212.270 1.168 10 30 BDEERN Cc1ccc([S@](=O)C[C@@H]2CO2)cc1C ZINC000228456705 360358820 /nfs/dbraw/zinc/35/88/20/360358820.db2.gz DYTNHONVVWQNHK-IINYFYTJSA-N 0 0 210.298 1.810 10 30 BDEERN CCOC(=O)C#Cc1ccnn1C(C)C ZINC000300742726 360437025 /nfs/dbraw/zinc/43/70/25/360437025.db2.gz ICZFABVKQDYIEJ-UHFFFAOYSA-N 0 0 206.245 1.379 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@H]1CS[C@H](C)C1 ZINC000306559653 360434128 /nfs/dbraw/zinc/43/41/28/360434128.db2.gz AOBMPCLMHUYPAJ-HLTSFMKQSA-N 0 0 233.402 1.951 10 30 BDEERN CN(O)C(=O)c1ccc(Br)nc1 ZINC000306560087 360435178 /nfs/dbraw/zinc/43/51/78/360435178.db2.gz AYWXDYNVUJDMTC-UHFFFAOYSA-N 0 0 231.049 1.305 10 30 BDEERN CNC(=O)CS[C@H]1CCCC[C@@H]1C#N ZINC000300769685 360469691 /nfs/dbraw/zinc/46/96/91/360469691.db2.gz CLGIOACHDWGPHR-BDAKNGLRSA-N 0 0 212.318 1.548 10 30 BDEERN CSCCNc1cccc(C#N)c1N ZINC000131005886 370668684 /nfs/dbraw/zinc/66/86/84/370668684.db2.gz MAQVPFAEPGIGBT-UHFFFAOYSA-N 0 0 207.302 1.915 10 30 BDEERN CCCC1(NC(=O)C#CBr)CC1 ZINC000306602486 360529112 /nfs/dbraw/zinc/52/91/12/360529112.db2.gz WAXQYHCIKLANDR-UHFFFAOYSA-N 0 0 230.105 1.791 10 30 BDEERN C[C@@H]1NCCC[C@@]1(C#N)NCc1ccccc1 ZINC000306608798 360561023 /nfs/dbraw/zinc/56/10/23/360561023.db2.gz JMZVQUSHGQDCSU-JSGCOSHPSA-N 0 0 229.327 1.810 10 30 BDEERN NC(=S)N/N=C/CCc1ccccc1 ZINC000005515934 181317848 /nfs/dbraw/zinc/31/78/48/181317848.db2.gz PWBORPXUUJFWAE-XYOKQWHBSA-N 0 0 207.302 1.438 10 30 BDEERN N#Cc1ncc(C=O)cc1OC(F)(F)F ZINC000238527077 361139510 /nfs/dbraw/zinc/13/95/10/361139510.db2.gz QUURTGVWELKJLC-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1c(C=O)cncc1OC(F)(F)F ZINC000238543319 361146836 /nfs/dbraw/zinc/14/68/36/361146836.db2.gz ZPOAQYHWCRYBJX-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1cccc(N)c1I ZINC000238619236 361166978 /nfs/dbraw/zinc/16/69/78/361166978.db2.gz OXTHULSRKBOXMB-UHFFFAOYSA-N 0 0 244.035 1.745 10 30 BDEERN N#Cc1nccc(N)c1OC(F)(F)F ZINC000238656554 361171471 /nfs/dbraw/zinc/17/14/71/361171471.db2.gz KZDDKTJSMDFWLS-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#CCc1c(N)nccc1OC(F)(F)F ZINC000238699565 361180286 /nfs/dbraw/zinc/18/02/86/361180286.db2.gz FANPJKLYXKDUQI-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#CC1(NCC(F)(F)F)CCSCC1 ZINC000041048806 361187783 /nfs/dbraw/zinc/18/77/83/361187783.db2.gz POAFBIFRIRPCKR-UHFFFAOYSA-N 0 0 224.251 1.928 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cnc1CN ZINC000238609355 361163296 /nfs/dbraw/zinc/16/32/96/361163296.db2.gz XBOCGCCHELPASG-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN N#CCNC(=O)c1ccc(N)c(Cl)c1 ZINC000070602254 361587534 /nfs/dbraw/zinc/58/75/34/361587534.db2.gz GEJHJYVWWOVBJL-UHFFFAOYSA-N 0 0 209.636 1.176 10 30 BDEERN C#CCN(C)c1ncc(CO)cc1Cl ZINC000130628682 363847185 /nfs/dbraw/zinc/84/71/85/363847185.db2.gz YFNNODGCNNHCFZ-UHFFFAOYSA-N 0 0 210.664 1.297 10 30 BDEERN C=CCN(CCO)c1ccc(C#N)cc1 ZINC000135489508 364442595 /nfs/dbraw/zinc/44/25/95/364442595.db2.gz YXRSGTRFWVEZAK-UHFFFAOYSA-N 0 0 202.257 1.543 10 30 BDEERN C[C@H](CS)CN1C(=O)[C@@H](C)[C@H](C)C1=O ZINC000252658862 364731297 /nfs/dbraw/zinc/73/12/97/364731297.db2.gz NAMUFNVOJHBYGR-FXQIFTODSA-N 0 0 215.318 1.193 10 30 BDEERN CC[C@]1(C)CC(=NNC(N)=S)CCO1 ZINC000252664901 364756179 /nfs/dbraw/zinc/75/61/79/364756179.db2.gz TTYCBISMLDSJGO-SECBINFHSA-N 0 0 215.322 1.155 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CCC[C@@H](O)[C@H]1C ZINC000385082215 367785565 /nfs/dbraw/zinc/78/55/65/367785565.db2.gz WWYNJCGAYXXOLO-CKYFFXLPSA-N 0 0 224.304 1.298 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1cn[nH]c1 ZINC000259736160 370936530 /nfs/dbraw/zinc/93/65/30/370936530.db2.gz FVKWLJNVNWGZQG-PSASIEDQSA-N 0 0 218.260 1.222 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1cncs1 ZINC000259760829 370939000 /nfs/dbraw/zinc/93/90/00/370939000.db2.gz HIJHLIGEZSGLHB-IUCAKERBSA-N 0 0 235.312 1.955 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCOC1 ZINC000259766617 370941437 /nfs/dbraw/zinc/94/14/37/370941437.db2.gz HQRMJKCRQHKWOA-GARJFASQSA-N 0 0 222.288 1.221 10 30 BDEERN C[C@@H]1CCC[C@@H](S(=O)(=O)CC#N)C1 ZINC000054692317 369088389 /nfs/dbraw/zinc/08/83/89/369088389.db2.gz VGFMVSXNEKIHEW-RKDXNWHRSA-N 0 0 201.291 1.503 10 30 BDEERN C[C@@](O)(CO)C(=O)/C=C/c1ccccc1 ZINC000215196591 369307330 /nfs/dbraw/zinc/30/73/30/369307330.db2.gz DWMUFCPSQVYLBY-ABZNLYFFSA-N 0 0 206.241 1.012 10 30 BDEERN N#Cc1cncnc1NC[C@H]1CCCC[C@H]1O ZINC000302552288 369396072 /nfs/dbraw/zinc/39/60/72/369396072.db2.gz XIZIYMQITZQQJK-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)NC1CCN(CC#N)CC1 ZINC000230057962 369417290 /nfs/dbraw/zinc/41/72/90/369417290.db2.gz GPMUXAYPQUJMTC-WCQYABFASA-N 0 0 249.358 1.527 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1ccn[nH]1 ZINC000260030217 370965955 /nfs/dbraw/zinc/96/59/55/370965955.db2.gz WDKFCJPJWXKLDN-DTWKUNHWSA-N 0 0 218.260 1.222 10 30 BDEERN C[C@H](C#N)NC(=O)CCCc1ccccn1 ZINC000112882927 370361610 /nfs/dbraw/zinc/36/16/10/370361610.db2.gz QCKJDAFLNVUXSB-SNVBAGLBSA-N 0 0 217.272 1.433 10 30 BDEERN N#C[C@@H](c1nccs1)N1CCOCC1 ZINC000161578180 370438616 /nfs/dbraw/zinc/43/86/16/370438616.db2.gz NSVDMLBXFGFMSR-QMMMGPOBSA-N 0 0 209.274 1.040 10 30 BDEERN CCc1nn(C)cc1CN[C@@H]1CCC[C@H]1C#N ZINC000124482186 371193070 /nfs/dbraw/zinc/19/30/70/371193070.db2.gz WYWJIVSNESXEPG-GXFFZTMASA-N 0 0 232.331 1.764 10 30 BDEERN [NH3+][C@H](CS)Cc1ccc(C(=O)[O-])cc1 ZINC000013528309 181623190 /nfs/dbraw/zinc/62/31/90/181623190.db2.gz FNMKSFFRXJBIQK-VIFPVBQESA-N 0 0 211.286 1.184 10 30 BDEERN CCc1nnc(CN[C@H]2CCC[C@@H]2C#N)s1 ZINC000391889851 371349670 /nfs/dbraw/zinc/34/96/70/371349670.db2.gz CBBWNLDQJIZZKO-BDAKNGLRSA-N 0 0 236.344 1.882 10 30 BDEERN N/C(=N/O)c1cc(Br)ccc1O ZINC000157464178 371552942 /nfs/dbraw/zinc/55/29/42/371552942.db2.gz KDPRUQLEFPWGFT-UHFFFAOYSA-N 0 0 231.049 1.249 10 30 BDEERN COc1cc(N2CCOCC2)ccc1C#N ZINC000215597159 371594126 /nfs/dbraw/zinc/59/41/26/371594126.db2.gz QXMLGLOAMFVYRC-UHFFFAOYSA-N 0 0 218.256 1.403 10 30 BDEERN COC(=O)Cc1cc(F)c(C#N)cc1F ZINC000215825813 371641074 /nfs/dbraw/zinc/64/10/74/371641074.db2.gz XSKIEEKZDPELGD-UHFFFAOYSA-N 0 0 211.167 1.552 10 30 BDEERN COc1ccc(Br)c(C#N)c1N ZINC000131843877 371695611 /nfs/dbraw/zinc/69/56/11/371695611.db2.gz KRAIPYLDCLQCSJ-UHFFFAOYSA-N 0 0 227.061 1.912 10 30 BDEERN C#CC[C@H](N)C(=O)c1cccc(C)c1C ZINC000226827702 371750417 /nfs/dbraw/zinc/75/04/17/371750417.db2.gz DSFPVICTBQOOLM-LBPRGKRZSA-N 0 0 201.269 1.837 10 30 BDEERN C=C(C[N@@H+]1CCC[C@H]2CCC[C@H]21)C(=O)[O-] ZINC000228024524 371978486 /nfs/dbraw/zinc/97/84/86/371978486.db2.gz JCHGQGJZRZVVMA-GHMZBOCLSA-N 0 0 209.289 1.892 10 30 BDEERN CC[C@@H]1SCCS[C@@H]1/C(N)=N/O ZINC000228060626 371982907 /nfs/dbraw/zinc/98/29/07/371982907.db2.gz TVTRYISVKYAXPD-WDSKDSINSA-N 0 0 206.336 1.360 10 30 BDEERN O=S(=O)(C[C@H]1CO1)c1ccc(F)c(F)c1 ZINC000228455825 372031150 /nfs/dbraw/zinc/03/11/50/372031150.db2.gz FJJHKQDXCLJAHV-ZCFIWIBFSA-N 0 0 234.223 1.137 10 30 BDEERN O=C(C#CBr)NC[C@@H]1CCSC1 ZINC000306573600 372038780 /nfs/dbraw/zinc/03/87/80/372038780.db2.gz QKTBSHFYCOEVPE-ZETCQYMHSA-N 0 0 248.145 1.212 10 30 BDEERN CN/N=C/c1cc(O)c(O)c(Cl)c1 ZINC000306712187 372058633 /nfs/dbraw/zinc/05/86/33/372058633.db2.gz OIOUVEZAALPEMK-NYYWCZLTSA-N 0 0 200.625 1.305 10 30 BDEERN CC(C)CNC(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000228699429 372070109 /nfs/dbraw/zinc/07/01/09/372070109.db2.gz UURSGPANNOULCB-VXGBXAGGSA-N 0 0 237.347 1.431 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)C1(C#N)CCCCC1 ZINC000134260563 372188444 /nfs/dbraw/zinc/18/84/44/372188444.db2.gz HMTNMKNQADPDOZ-GHMZBOCLSA-N 0 0 236.315 1.754 10 30 BDEERN COC(=O)C(C#N)=NNc1ccccc1OC ZINC000008496098 372740661 /nfs/dbraw/zinc/74/06/61/372740661.db2.gz AMFVSLGFMJRNSB-ZROIWOOFSA-N 0 0 233.227 1.160 10 30 BDEERN CCOC(=O)c1cccc(C(=O)OCC)c1C#N ZINC000140953830 372840599 /nfs/dbraw/zinc/84/05/99/372840599.db2.gz FOZONAIQKCXIML-UHFFFAOYSA-N 0 0 247.250 1.912 10 30 BDEERN C=CCN1C(=O)[C@H]2C[C@@]2(c2ccccc2)C1=O ZINC000039332057 372945241 /nfs/dbraw/zinc/94/52/41/372945241.db2.gz ZLTAEJUXODFLEW-RISCZKNCSA-N 0 0 227.263 1.499 10 30 BDEERN C[S@@](=O)c1ncc(C#N)c(NC2CCC2)n1 ZINC000143752672 374248645 /nfs/dbraw/zinc/24/86/45/374248645.db2.gz ZPRBGOCZLCPIGJ-INIZCTEOSA-N 0 0 236.300 1.050 10 30 BDEERN O=C([O-])[C@@H](CS)C[C@@H]1CCC[NH2+]C1 ZINC000028897572 182501402 /nfs/dbraw/zinc/50/14/02/182501402.db2.gz XILWRBHKVRYWMD-JGVFFNPUSA-N 0 0 203.307 1.007 10 30 BDEERN CCOC(=O)[C@]1(C#N)CCN=C1SC ZINC000075621787 170286196 /nfs/dbraw/zinc/28/61/96/170286196.db2.gz CDNLEIBIHNLYDI-VIFPVBQESA-N 0 0 212.274 1.225 10 30 BDEERN OCC#Cc1ccc(OC[C@@H]2CCOC2)cc1 ZINC000049689720 183032347 /nfs/dbraw/zinc/03/23/47/183032347.db2.gz WYHPQHOQMCWGCN-CYBMUJFWSA-N 0 0 232.279 1.446 10 30 BDEERN OCC#Cc1cc(F)ccc1Cn1cccn1 ZINC000049618946 183032434 /nfs/dbraw/zinc/03/24/34/183032434.db2.gz OAUPYYCFNQZRAM-UHFFFAOYSA-N 0 0 230.242 1.414 10 30 BDEERN OCCCOc1ccc2c(c1)OC/C2=N\O ZINC000062805449 183062086 /nfs/dbraw/zinc/06/20/86/183062086.db2.gz HTDKGVIXRYVWMM-ZRDIBKRKSA-N 0 0 223.228 1.019 10 30 BDEERN CCN(CCC#N)C(=O)c1sccc1N ZINC000040332507 169815395 /nfs/dbraw/zinc/81/53/95/169815395.db2.gz UOYAVMFFWZUEBQ-UHFFFAOYSA-N 0 0 223.301 1.706 10 30 BDEERN CCCOCCC(=O)N(CC)C[C@@H](C)C#N ZINC000054434764 169308497 /nfs/dbraw/zinc/30/84/97/169308497.db2.gz UKIXQYROAYTBQA-NSHDSACASA-N 0 0 226.320 1.811 10 30 BDEERN CCC[C@@H](C)NC(=O)c1cncc(C#CCO)c1 ZINC000049628264 169369202 /nfs/dbraw/zinc/36/92/02/169369202.db2.gz MNIGEMQPOKFTHA-LLVKDONJSA-N 0 0 246.310 1.344 10 30 BDEERN CCC[C@H](C#N)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000103101796 169464936 /nfs/dbraw/zinc/46/49/36/169464936.db2.gz VAGCUFUZSCWCPY-VWYCJHECSA-N 0 0 232.283 1.630 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@](O)(CS)C1 ZINC000076680168 166653334 /nfs/dbraw/zinc/65/33/34/166653334.db2.gz JJSIHBXQHAYFAC-JTQLQIEISA-N 0 0 233.333 1.288 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@](O)(CS)C1 ZINC000076680164 166655136 /nfs/dbraw/zinc/65/51/36/166655136.db2.gz JJSIHBXQHAYFAC-SNVBAGLBSA-N 0 0 233.333 1.288 10 30 BDEERN CCCc1nc(NC(C)=O)cc(N)c1C#N ZINC000014960198 169591886 /nfs/dbraw/zinc/59/18/86/169591886.db2.gz JGAJOPCPXYPOJU-UHFFFAOYSA-N 0 0 218.260 1.446 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000252006280 532994425 /nfs/dbraw/zinc/99/44/25/532994425.db2.gz XCNDXYVUERWQAB-QJPTWQEYSA-N 0 0 235.327 1.720 10 30 BDEERN CO[C@H]1C[C@H](CO)N(Cc2ccccc2C#N)C1 ZINC000344022864 383904805 /nfs/dbraw/zinc/90/48/05/383904805.db2.gz HAIJERMLCORVDK-KGLIPLIRSA-N 0 0 246.310 1.140 10 30 BDEERN N#Cc1cccc([C@H](C#N)N2CCOCC2)c1 ZINC000037357128 383972666 /nfs/dbraw/zinc/97/26/66/383972666.db2.gz PDWINUYFLWUCPE-ZDUSSCGKSA-N 0 0 227.267 1.455 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(OC)c(OC)c1 ZINC000260167327 384095710 /nfs/dbraw/zinc/09/57/10/384095710.db2.gz DOJWERAACQRKEL-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN CC(=O)/N=C1\NC(=O)[C@@H](c2ccccc2)CS1 ZINC000005196895 384105367 /nfs/dbraw/zinc/10/53/67/384105367.db2.gz UNJUGAORBNEPNE-SNVBAGLBSA-N 0 0 248.307 1.536 10 30 BDEERN CC(C)CS(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000080189894 384160306 /nfs/dbraw/zinc/16/03/06/384160306.db2.gz ANVXDNITPGQRNO-ZJUUUORDSA-N 0 0 230.333 1.254 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CCO[C@@H]2C)n1 ZINC000157587986 384224637 /nfs/dbraw/zinc/22/46/37/384224637.db2.gz DPLNQYLWHZUZMV-KOLCDFICSA-N 0 0 217.272 1.851 10 30 BDEERN COC(=O)C(O)=CC(=O)c1ccc(O)cc1 ZINC000009459831 384254788 /nfs/dbraw/zinc/25/47/88/384254788.db2.gz AOXAQSWXFCZXKA-POHAHGRESA-N 0 0 222.196 1.190 10 30 BDEERN C[C@H]1C[C@@H](O)CN(c2ccc(F)cc2C#N)C1 ZINC000335240203 384261591 /nfs/dbraw/zinc/26/15/91/384261591.db2.gz WAXCWCSJLVTIGD-JOYOIKCWSA-N 0 0 234.274 1.904 10 30 BDEERN C[C@@H](O)CCNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235218508 384262625 /nfs/dbraw/zinc/26/26/25/384262625.db2.gz NRVWXMGZASZLJA-SSDOTTSWSA-N 0 0 236.231 1.044 10 30 BDEERN C#C[C@@H](C)NC(=O)N[C@@H]1COc2ccccc21 ZINC000187726579 384305147 /nfs/dbraw/zinc/30/51/47/384305147.db2.gz CNRKQUUTELBSNP-MWLCHTKSSA-N 0 0 230.267 1.441 10 30 BDEERN CCC1(C(=O)N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000335557797 384327144 /nfs/dbraw/zinc/32/71/44/384327144.db2.gz ZKQCDTJMNQTWGI-VHSXEESVSA-N 0 0 206.289 1.985 10 30 BDEERN COc1cc(C=NO)c(Br)cc1O ZINC000254395529 384548496 /nfs/dbraw/zinc/54/84/96/384548496.db2.gz VFNHRLCZQJMGJP-UHFFFAOYSA-N 0 0 246.060 1.971 10 30 BDEERN CCn1c(C)nnc1CN1CCC(C)(C#N)CC1 ZINC000408158672 384575088 /nfs/dbraw/zinc/57/50/88/384575088.db2.gz LXCXYJZKWUZZNE-UHFFFAOYSA-N 0 0 247.346 1.732 10 30 BDEERN COC(=O)/C(=C/N(C)C)C(=O)C(C)(C)C ZINC000098025179 384584843 /nfs/dbraw/zinc/58/48/43/384584843.db2.gz PARIMZDSGJUVDF-BQYQJAHWSA-N 0 0 213.277 1.220 10 30 BDEERN CCn1c(C)nnc1CN(CCC#N)CC1CC1 ZINC000176255798 384593039 /nfs/dbraw/zinc/59/30/39/384593039.db2.gz PDSNJUXYMNDRMO-UHFFFAOYSA-N 0 0 247.346 1.732 10 30 BDEERN N#Cc1cc(F)ccc1NCC1CC(O)C1 ZINC000084448732 384712903 /nfs/dbraw/zinc/71/29/03/384712903.db2.gz QCJRWNCIXDVJDZ-UHFFFAOYSA-N 0 0 220.247 1.880 10 30 BDEERN N#Cc1cc(NC[C@@H]2CCCC[C@@H]2O)ncn1 ZINC000310065876 384821303 /nfs/dbraw/zinc/82/13/03/384821303.db2.gz BICYWOYBXKOHBP-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1cc(F)c(N)cc1-n1ccnc1 ZINC000536955102 384804040 /nfs/dbraw/zinc/80/40/40/384804040.db2.gz QNWFEUOGXPJGBT-UHFFFAOYSA-N 0 0 202.192 1.465 10 30 BDEERN C[C@@]1(CNc2nccc(C#N)n2)CCCC[C@@H]1O ZINC000297528216 384808089 /nfs/dbraw/zinc/80/80/89/384808089.db2.gz PAWKONSXEDODES-AAEUAGOBSA-N 0 0 246.314 1.701 10 30 BDEERN CCn1cc(C#N)c(=O)c2cc(OC)ccc21 ZINC000072236974 384841054 /nfs/dbraw/zinc/84/10/54/384841054.db2.gz FQRDSXHEJXIFLV-UHFFFAOYSA-N 0 0 228.251 1.902 10 30 BDEERN CCOc1ccc2c(c1)c(=O)ccn2CC#N ZINC000072237252 384841751 /nfs/dbraw/zinc/84/17/51/384841751.db2.gz RKTPSVLDQUXVFP-UHFFFAOYSA-N 0 0 228.251 1.924 10 30 BDEERN CCOc1ccc2c(c1)n(CC#N)ccc2=O ZINC000072237203 384842774 /nfs/dbraw/zinc/84/27/74/384842774.db2.gz DPLTYJMONSUAFO-UHFFFAOYSA-N 0 0 228.251 1.924 10 30 BDEERN C#CCOCCC(=O)N1CCC[C@@H]1c1ccco1 ZINC000152140953 384966766 /nfs/dbraw/zinc/96/67/66/384966766.db2.gz GQPMNISOKKHIAR-GFCCVEGCSA-N 0 0 247.294 1.983 10 30 BDEERN C=C(Cl)CN1CCC[C@H]2OCC[C@H]21 ZINC000306608093 385127761 /nfs/dbraw/zinc/12/77/61/385127761.db2.gz VKVRZIFBJMHCAN-NXEZZACHSA-N 0 0 201.697 1.992 10 30 BDEERN Cc1noc([C@@H]2CCN(CCC#N)C2)n1 ZINC000408047825 385173904 /nfs/dbraw/zinc/17/39/04/385173904.db2.gz SPOHDZJONUVYHT-SECBINFHSA-N 0 0 206.249 1.081 10 30 BDEERN C#CCC[C@H](C#N)NC(=O)OC(C)(C)C ZINC000238156290 385224418 /nfs/dbraw/zinc/22/44/18/385224418.db2.gz XCFPILPFQVRYCZ-SECBINFHSA-N 0 0 208.261 1.817 10 30 BDEERN C#CCSCCNC(=O)N[C@H](C)C(C)C ZINC000153475354 385257940 /nfs/dbraw/zinc/25/79/40/385257940.db2.gz IFTBMBIGBVLPSX-SNVBAGLBSA-N 0 0 228.361 1.697 10 30 BDEERN CCOc1cc(C#N)c(CC#N)cc1[N+](=O)[O-] ZINC000575647287 385263016 /nfs/dbraw/zinc/26/30/16/385263016.db2.gz GGXRIOWLRLGKTD-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN C=CCCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000177883117 385299387 /nfs/dbraw/zinc/29/93/87/385299387.db2.gz PPWQYJKNFVENAX-GHMZBOCLSA-N 0 0 211.305 1.979 10 30 BDEERN O=C1Cc2ccc(C(F)(F)F)cc2N1O ZINC000016159692 385402935 /nfs/dbraw/zinc/40/29/35/385402935.db2.gz MOKZZJNBZAQOTP-UHFFFAOYSA-N 0 0 217.146 1.984 10 30 BDEERN C=CCOCCN[C@H](C)c1ncc(C)o1 ZINC000309097407 385407349 /nfs/dbraw/zinc/40/73/49/385407349.db2.gz DKOZKNQRDJAREQ-SNVBAGLBSA-N 0 0 210.277 1.836 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccccc1OCC#N ZINC000171045097 385464453 /nfs/dbraw/zinc/46/44/53/385464453.db2.gz JZOVTQQSGTUSFX-ONGXEEELSA-N 0 0 230.267 1.727 10 30 BDEERN CC(C)(C)CCC(=O)N1CC(O)(CC#N)C1 ZINC000408159506 385577837 /nfs/dbraw/zinc/57/78/37/385577837.db2.gz PXRUWEVVCFIRAI-UHFFFAOYSA-N 0 0 224.304 1.300 10 30 BDEERN CCCc1noc(-c2ccc(C#N)[nH]2)n1 ZINC000228640053 385604311 /nfs/dbraw/zinc/60/43/11/385604311.db2.gz PFCPLXFBFINGST-UHFFFAOYSA-N 0 0 202.217 1.889 10 30 BDEERN N#Cc1csc(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000309496031 385616983 /nfs/dbraw/zinc/61/69/83/385616983.db2.gz KFQQSOFBBRZLAH-WCBMZHEXSA-N 0 0 232.312 1.797 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)CCO1 ZINC000259723841 385638108 /nfs/dbraw/zinc/63/81/08/385638108.db2.gz FBLLNACPGZLFAE-WISYIIOYSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1cnc(NC2CC(CO)C2)c([N+](=O)[O-])c1 ZINC000596556422 385654073 /nfs/dbraw/zinc/65/40/73/385654073.db2.gz PBWJJBJRWKEROC-UHFFFAOYSA-N 0 0 248.242 1.044 10 30 BDEERN C=CCC[C@@H](O)CN[C@H](C)c1ncc(C)o1 ZINC000309526060 385660752 /nfs/dbraw/zinc/66/07/52/385660752.db2.gz COKAYKOFEMFOGU-GHMZBOCLSA-N 0 0 224.304 1.961 10 30 BDEERN C[C@@H]1C[C@@H](C)[C@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000408458103 385717178 /nfs/dbraw/zinc/71/71/78/385717178.db2.gz DMPDBWJQYSQIMM-MXWKQRLJSA-N 0 0 244.360 1.596 10 30 BDEERN C=C(Br)CN1CCCN(C)C(=O)C1 ZINC000307445568 385689060 /nfs/dbraw/zinc/68/90/60/385689060.db2.gz FWMSAVWOKJVTJL-UHFFFAOYSA-N 0 0 247.136 1.059 10 30 BDEERN COC(=O)Cc1cc(C)c(OC)c(C#N)c1 ZINC000260099443 385671480 /nfs/dbraw/zinc/67/14/80/385671480.db2.gz KQVUZPDKMSHOCF-UHFFFAOYSA-N 0 0 219.240 1.591 10 30 BDEERN C[C@@H]1CC[C@H](NS(=O)(=O)CCC#N)C[C@H]1C ZINC000408460706 385733678 /nfs/dbraw/zinc/73/36/78/385733678.db2.gz QMGNIMAIEIPJRJ-MXWKQRLJSA-N 0 0 244.360 1.644 10 30 BDEERN C[C@@H]1CCCCN1C(=O)CN[C@@H]1CCC[C@H]1C#N ZINC000408463046 385746598 /nfs/dbraw/zinc/74/65/98/385746598.db2.gz BKPRROFYDXEVLB-FRRDWIJNSA-N 0 0 249.358 1.669 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000408378341 385762127 /nfs/dbraw/zinc/76/21/27/385762127.db2.gz DGXCJNOASCZIJQ-TUAOUCFPSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1nn2c(c1Br)OCCC2 ZINC000259887538 385805965 /nfs/dbraw/zinc/80/59/65/385805965.db2.gz BRLHBZOLPHRZQH-UHFFFAOYSA-N 0 0 228.049 1.300 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(Cl)n1 ZINC000260829252 385794079 /nfs/dbraw/zinc/79/40/79/385794079.db2.gz WLAYCNABTBQWDR-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)cnn1 ZINC000408271211 385906398 /nfs/dbraw/zinc/90/63/98/385906398.db2.gz VDFRLIYBJMAFTF-ONGXEEELSA-N 0 0 230.271 1.207 10 30 BDEERN C#CCCNc1cnn(C)c1Br ZINC000575531423 385875553 /nfs/dbraw/zinc/87/55/53/385875553.db2.gz NCPIXAHWWYDGFA-UHFFFAOYSA-N 0 0 228.093 1.618 10 30 BDEERN CSc1nc(C)c2c(nc[nH]c2=O)c1C#N ZINC000261508588 386029140 /nfs/dbraw/zinc/02/91/40/386029140.db2.gz UXYABOLMCZZNDH-UHFFFAOYSA-N 0 0 232.268 1.632 10 30 BDEERN C#CCN1CCO[C@@H](c2nc(C)cs2)C1 ZINC000195394448 533159191 /nfs/dbraw/zinc/15/91/91/533159191.db2.gz LDACTDYBDRSLMS-SNVBAGLBSA-N 0 0 222.313 1.458 10 30 BDEERN C#C[C@H](NN)c1ncsc1Br ZINC000575589616 386319991 /nfs/dbraw/zinc/31/99/91/386319991.db2.gz WBSWDZDDRUPZJJ-BYPYZUCNSA-N 0 0 232.106 1.043 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccco1 ZINC000061889245 386553447 /nfs/dbraw/zinc/55/34/47/386553447.db2.gz VOGVZAAEJRJICN-DTWKUNHWSA-N 0 0 204.229 1.702 10 30 BDEERN CCOC(=O)c1cc(F)c([N+](=O)[O-])cc1C#N ZINC000575344731 386709151 /nfs/dbraw/zinc/70/91/51/386709151.db2.gz ZQZNEWXAKBEAAZ-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1ccc([N+](=O)[O-])c(F)c1C#N ZINC000575344671 386710407 /nfs/dbraw/zinc/71/04/07/386710407.db2.gz DYSSZADZUZYHGZ-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1c(C#N)ccc(OC)c1OC ZINC000575344453 386691747 /nfs/dbraw/zinc/69/17/47/386691747.db2.gz UVOKAJMJFPQWKK-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN COC(=O)c1ccnc(OC(F)(F)F)c1C#N ZINC000575374248 386787524 /nfs/dbraw/zinc/78/75/24/386787524.db2.gz DPJJGXSHUGJNOU-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN CC1(C(=O)N[C@@H]2CCC[C@H]2C#N)CCC1 ZINC000334865030 386921209 /nfs/dbraw/zinc/92/12/09/386921209.db2.gz PQRHSPULKIVMRM-VHSXEESVSA-N 0 0 206.289 1.985 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@@H]1COc2ccccc21 ZINC000135322194 533204869 /nfs/dbraw/zinc/20/48/69/533204869.db2.gz IEGAKZGHYISHPY-ZYHUDNBSSA-N 0 0 229.279 1.691 10 30 BDEERN CCc1ccc(CO)c(C#N)c1CC(=O)OC ZINC000575386257 386947767 /nfs/dbraw/zinc/94/77/67/386947767.db2.gz JIRBBQDPVDSJHG-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)c1cc(C#N)c(F)c([N+](=O)[O-])c1 ZINC000575390496 386961102 /nfs/dbraw/zinc/96/11/02/386961102.db2.gz QGFJIVROMUHTKH-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(C=O)c1C#N ZINC000575392526 386961528 /nfs/dbraw/zinc/96/15/28/386961528.db2.gz MJOFXIXDOGDJJY-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C=O)c1OC ZINC000575392548 386961758 /nfs/dbraw/zinc/96/17/58/386961758.db2.gz NPQYXGPYZFKERJ-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1cc(C=O)c(C#N)c(OC)c1 ZINC000575392773 386961857 /nfs/dbraw/zinc/96/18/57/386961857.db2.gz ZUOMWILZZATATI-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)c1ccc(C=O)c(C#N)c1OC ZINC000575392766 386962239 /nfs/dbraw/zinc/96/22/39/386962239.db2.gz YRRQDDGXZRKGMP-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(CO)c(C)cc1C#N ZINC000575391172 386962312 /nfs/dbraw/zinc/96/23/12/386962312.db2.gz QERIJSSNACTVTJ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN COC(=O)Cc1c(C=O)cc(C#N)cc1OC ZINC000575392556 386962632 /nfs/dbraw/zinc/96/26/32/386962632.db2.gz NURUNRUIQWZYBN-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)Cc1c(C=O)ccc(OC)c1C#N ZINC000575392515 386962697 /nfs/dbraw/zinc/96/26/97/386962697.db2.gz KSVHJWHNIGYXQW-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(C#N)c1C=O ZINC000575392774 386962712 /nfs/dbraw/zinc/96/27/12/386962712.db2.gz ZWYLHVQBEJZMRE-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1cc(C)c(C#N)c([N+](=O)[O-])c1 ZINC000575394128 386992844 /nfs/dbraw/zinc/99/28/44/386992844.db2.gz DPDVUXULBFJLNW-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1c(C)c(C#N)ccc1[N+](=O)[O-] ZINC000575395028 386997192 /nfs/dbraw/zinc/99/71/92/386997192.db2.gz VDTJWAKLKFFRMV-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1cc(CC)cc(C#N)c1CO ZINC000575386284 386949080 /nfs/dbraw/zinc/94/90/80/386949080.db2.gz MVQUQWIXUKTTGD-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(F)c1C#N ZINC000575390379 386950902 /nfs/dbraw/zinc/95/09/02/386950902.db2.gz GOJUFSBORXTPBO-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1cc(CO)c(C(F)F)cc1C#N ZINC000575387712 386951249 /nfs/dbraw/zinc/95/12/49/386951249.db2.gz MEQARDLLIKOMPC-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(OC)c1F ZINC000575390368 386952016 /nfs/dbraw/zinc/95/20/16/386952016.db2.gz FMYPMJJAAKBCKL-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN O=CCCc1ccncc1Br ZINC000575577005 387028290 /nfs/dbraw/zinc/02/82/90/387028290.db2.gz CLYNNMJUNDQUIH-UHFFFAOYSA-N 0 0 214.062 1.976 10 30 BDEERN O=CC#Cc1ccc(Br)cc1 ZINC000034583554 387123838 /nfs/dbraw/zinc/12/38/38/387123838.db2.gz ZUIIJCOVKJJQKV-UHFFFAOYSA-N 0 0 209.042 2.000 10 30 BDEERN N#CCc1c(C=O)cc(CO)cc1OC(F)F ZINC000575662106 387163757 /nfs/dbraw/zinc/16/37/57/387163757.db2.gz XDBFCTDBGNXDAN-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN N#CCOc1cc(F)c(Cl)cc1N ZINC000575484550 387251758 /nfs/dbraw/zinc/25/17/58/387251758.db2.gz YYXHCDPJWOAKCN-UHFFFAOYSA-N 0 0 200.600 1.964 10 30 BDEERN Cc1nn(CC(F)(F)F)cc1CC#N ZINC000575602524 387370842 /nfs/dbraw/zinc/37/08/42/387370842.db2.gz RLHXHQIOCDLUSN-UHFFFAOYSA-N 0 0 203.167 1.820 10 30 BDEERN N#Cc1c(O)cc(Br)cc1O ZINC000575686242 387375786 /nfs/dbraw/zinc/37/57/86/387375786.db2.gz KGJYHBCSVNHWAS-UHFFFAOYSA-N 0 0 214.018 1.732 10 30 BDEERN C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)CCO1 ZINC000575496444 387332564 /nfs/dbraw/zinc/33/25/64/387332564.db2.gz KUSVLGGOFARUBX-SKDRFNHKSA-N 0 0 240.303 1.972 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)COCC1(C)C ZINC000575496489 387334562 /nfs/dbraw/zinc/33/45/62/387334562.db2.gz MBIMTNMYZWSRAH-LBPRGKRZSA-N 0 0 240.303 1.830 10 30 BDEERN COc1ccc(OC)c([N+](=O)[O-])c1CC#N ZINC000575672794 387339088 /nfs/dbraw/zinc/33/90/88/387339088.db2.gz NWEXBEVZVLGBGB-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN CCc1cc(N)c(CC#N)cc1[N+](=O)[O-] ZINC000575719021 387424351 /nfs/dbraw/zinc/42/43/51/387424351.db2.gz UGBYGJLRJMSPAA-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN CCOc1cc(CC#N)c([N+](=O)[O-])cc1N ZINC000575718460 387424411 /nfs/dbraw/zinc/42/44/11/387424411.db2.gz UOLRWCLWLWXZFL-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCOc1cc(CC#N)c(N)c(OC)c1 ZINC000575718407 387425055 /nfs/dbraw/zinc/42/50/55/387425055.db2.gz RUDQBLIHYKNDIX-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#Cc1cc(N)c(C(F)(F)F)c(N)c1 ZINC000575722053 387426712 /nfs/dbraw/zinc/42/67/12/387426712.db2.gz AXQYHDUCIRJRQN-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN COc1ccc(CC#N)c(N)c1[N+](=O)[O-] ZINC000575716709 387433589 /nfs/dbraw/zinc/43/35/89/387433589.db2.gz JWCWLXYMRXELHZ-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COc1cc([N+](=O)[O-])c(N)cc1CC#N ZINC000575717383 387435249 /nfs/dbraw/zinc/43/52/49/387435249.db2.gz SVBQALREEXFFJP-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1c(O)c(N)ccc1OC(F)F ZINC000575717678 387436120 /nfs/dbraw/zinc/43/61/20/387436120.db2.gz VLFKLVIDQZFXSJ-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1cc(N)c(OC(F)F)c(O)c1 ZINC000575717480 387436625 /nfs/dbraw/zinc/43/66/25/387436625.db2.gz QYZOZXCJWAUSCD-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CCOc1cc(CC#N)c(N)cc1OC ZINC000575717914 387436705 /nfs/dbraw/zinc/43/67/05/387436705.db2.gz LOJNTNBTJSNUOS-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#Cc1cc(N)cc(N)c1C(F)(F)F ZINC000575722657 387446045 /nfs/dbraw/zinc/44/60/45/387446045.db2.gz IQHAVUSVGXPLTG-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN N#CCc1c(N)cc(Br)cc1O ZINC000575713781 387419341 /nfs/dbraw/zinc/41/93/41/387419341.db2.gz BYRUQNRYNLXAFA-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1cc(OC(F)F)cc(O)c1N ZINC000575717990 387422367 /nfs/dbraw/zinc/42/23/67/387422367.db2.gz WXIATYXQMGCOBV-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN C/C(C#C[C@](O)(C(C)C)C1(C#N)CC1)=C/C(N)=O ZINC000584626860 387503981 /nfs/dbraw/zinc/50/39/81/387503981.db2.gz CPHRNBYRGBXWQG-MSKHEQNASA-N 0 0 246.310 1.112 10 30 BDEERN CC(C)(C)OC(=O)NC[C@H](C#N)NC1CC1 ZINC000226215114 387551754 /nfs/dbraw/zinc/55/17/54/387551754.db2.gz FOFBVIREAWLPJH-VIFPVBQESA-N 0 0 225.292 1.155 10 30 BDEERN C#CC[C@H](C)Nc1ccc(Br)nn1 ZINC000575561588 387706098 /nfs/dbraw/zinc/70/60/98/387706098.db2.gz SGQWTMZVPLKFAX-ZETCQYMHSA-N 0 0 240.104 1.485 10 30 BDEERN Cn1nc(Br)cc1CS ZINC000575566535 387733492 /nfs/dbraw/zinc/73/34/92/387733492.db2.gz TXNZJDAGENZOGQ-UHFFFAOYSA-N 0 0 207.096 1.612 10 30 BDEERN COc1ccc(CC#N)c([N+](=O)[O-])c1C#N ZINC000575648199 387892660 /nfs/dbraw/zinc/89/26/60/387892660.db2.gz OFTFWBWFEBFUNN-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN COc1cc(CC#N)c(C#N)c([N+](=O)[O-])c1 ZINC000575644783 387876607 /nfs/dbraw/zinc/87/66/07/387876607.db2.gz AVQCEIZOJHFXOX-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN COc1c(C#N)ccc([N+](=O)[O-])c1CC#N ZINC000575645900 387876761 /nfs/dbraw/zinc/87/67/61/387876761.db2.gz GNYXVWLFCRDADU-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN C=CCOCCCC(=O)N1CCS[C@@H](C)C1 ZINC000173067495 387879553 /nfs/dbraw/zinc/87/95/53/387879553.db2.gz QJUVLFVPHBNUMM-NSHDSACASA-N 0 0 243.372 1.933 10 30 BDEERN COc1ccc(C#N)c([N+](=O)[O-])c1CC#N ZINC000575647850 387883299 /nfs/dbraw/zinc/88/32/99/387883299.db2.gz MWDZHJVNEGCTFG-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#CCCC[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000195505740 387918245 /nfs/dbraw/zinc/91/82/45/387918245.db2.gz WAMJHAMHRZTVPV-UHFFFAOYSA-N 0 0 218.304 1.893 10 30 BDEERN N#CCN1CCC[C@H](c2nccs2)C1 ZINC000195346824 387918690 /nfs/dbraw/zinc/91/86/90/387918690.db2.gz YIMCJHZHXKRHAK-VIFPVBQESA-N 0 0 207.302 1.846 10 30 BDEERN C#CCN1CCO[C@H](c2nc(C)cs2)C1 ZINC000195394442 387913582 /nfs/dbraw/zinc/91/35/82/387913582.db2.gz LDACTDYBDRSLMS-JTQLQIEISA-N 0 0 222.313 1.458 10 30 BDEERN CC(=O)/C=C/c1c(Br)nnn1C ZINC000306366119 387915980 /nfs/dbraw/zinc/91/59/80/387915980.db2.gz FLXVOGGTMFCOKV-ONEGZZNKSA-N 0 0 230.065 1.180 10 30 BDEERN Cc1nc(C[C@H]2CCCN(CC#N)C2)no1 ZINC000195518025 387921440 /nfs/dbraw/zinc/92/14/40/387921440.db2.gz JCFZIFMFQSSVIC-SNVBAGLBSA-N 0 0 220.276 1.156 10 30 BDEERN N#CC1(C(=O)N2CCO[C@H]3CCCC[C@H]32)CCC1 ZINC000083795227 388062333 /nfs/dbraw/zinc/06/23/33/388062333.db2.gz PMFMQSCKZWGTJU-NEPJUHHUSA-N 0 0 248.326 1.850 10 30 BDEERN Cc1nc2cc(C#N)c(C#N)cc2nc1C ZINC000521400903 256516978 /nfs/dbraw/zinc/51/69/78/256516978.db2.gz FWKXTXAEVHJPNQ-UHFFFAOYSA-N 0 0 208.224 1.990 10 30 BDEERN C[C@@](O)(C=O)c1ccc(F)c(Cl)c1 ZINC000575525015 388358848 /nfs/dbraw/zinc/35/88/48/388358848.db2.gz XFPUEOGVAWPYGK-SECBINFHSA-N 0 0 202.612 1.886 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1cc(C#N)ncn1 ZINC000308777599 388364078 /nfs/dbraw/zinc/36/40/78/388364078.db2.gz BDMLJHWMGLLAKU-WCBMZHEXSA-N 0 0 202.261 1.949 10 30 BDEERN CCc1ccc(C#N)c(OC)c1CC(=O)OC ZINC000575387998 388468252 /nfs/dbraw/zinc/46/82/52/388468252.db2.gz JLEMYUQMSZJDLK-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCc1cc(C#N)cc([N+](=O)[O-])c1C(=O)OC ZINC000575388972 388473290 /nfs/dbraw/zinc/47/32/90/388473290.db2.gz NUTROEIPLSRMLO-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CC(C)n1nnnc1COc1cccc(C#N)c1 ZINC000195516535 388476028 /nfs/dbraw/zinc/47/60/28/388476028.db2.gz DHLDPEHTVBZVFO-UHFFFAOYSA-N 0 0 243.270 1.705 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1CCCO[C@@H]1C ZINC000253282229 388588959 /nfs/dbraw/zinc/58/89/59/388588959.db2.gz ZDNXDLYOTYNFQH-BBBLOLIVSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@@H]1CCCO[C@H]1C ZINC000253275081 388589031 /nfs/dbraw/zinc/58/90/31/388589031.db2.gz HWTFWRXPNZEMSI-OUAUKWLOSA-N 0 0 224.304 1.562 10 30 BDEERN Cc1c(CCNc2ccc(C#N)nn2)cnn1C ZINC000301968029 388617484 /nfs/dbraw/zinc/61/74/84/388617484.db2.gz PDTMMSYGEACTJL-UHFFFAOYSA-N 0 0 242.286 1.045 10 30 BDEERN C=CCN(C)C(=O)N[C@H]1CCC[N@@H+](CC)C1 ZINC000187068481 388606534 /nfs/dbraw/zinc/60/65/34/388606534.db2.gz ALHIIMXPZUCFKU-NSHDSACASA-N 0 0 225.336 1.298 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(OC)cc1C ZINC000575393665 388608103 /nfs/dbraw/zinc/60/81/03/388608103.db2.gz MODUTJSILDWVNG-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CC[C@@H](C)[C@@H](Nc1cccc(C#N)n1)C(N)=O ZINC000301864308 388616451 /nfs/dbraw/zinc/61/64/51/388616451.db2.gz USVOZKBGCSBROM-LDYMZIIASA-N 0 0 232.287 1.265 10 30 BDEERN C=C[C@@H](CCC(=O)OCC)NC(=O)OC ZINC000077302278 388675267 /nfs/dbraw/zinc/67/52/67/388675267.db2.gz KPKUVVDIZJKERG-QMMMGPOBSA-N 0 0 215.249 1.240 10 30 in-vitro BDEERN CC#CCNC(=O)C1(Br)CCC1 ZINC000154447941 388621876 /nfs/dbraw/zinc/62/18/76/388621876.db2.gz RYWVPMARDUUXLD-UHFFFAOYSA-N 0 0 230.105 1.444 10 30 BDEERN N#Cc1ccc(Br)c(NN)c1 ZINC000230279324 388636562 /nfs/dbraw/zinc/63/65/62/388636562.db2.gz CSXCQOIIRRUCDJ-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN COC(=O)Cc1c[nH]c2ccc(C#N)cc12 ZINC000139478968 388754957 /nfs/dbraw/zinc/75/49/57/388754957.db2.gz GSIQVNSIWHWHOS-UHFFFAOYSA-N 0 0 214.224 1.755 10 30 BDEERN CCCc1cc(C(=O)N[C@H](C)C#N)[nH]n1 ZINC000068924926 388718811 /nfs/dbraw/zinc/71/88/11/388718811.db2.gz VTSZHRWBFJJKSU-SSDOTTSWSA-N 0 0 206.249 1.004 10 30 BDEERN C[C@@H](CC1CC1)NC(=O)c1cc(C#N)cn1C ZINC000081536833 388720443 /nfs/dbraw/zinc/72/04/43/388720443.db2.gz KCBRDCBXJRTJKW-VIFPVBQESA-N 0 0 231.299 1.815 10 30 BDEERN CS(=O)(=O)c1cccc(Cl)c1C#N ZINC000095347618 388763978 /nfs/dbraw/zinc/76/39/78/388763978.db2.gz GIYQFIWMLBANSP-UHFFFAOYSA-N 0 0 215.661 1.615 10 30 BDEERN CCc1nnc(COc2ccc(C#N)cc2)n1C ZINC000194655116 388861694 /nfs/dbraw/zinc/86/16/94/388861694.db2.gz MCQFFEIHAXBGQN-UHFFFAOYSA-N 0 0 242.282 1.828 10 30 BDEERN CC[C@](C)(C#N)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000129827993 388872423 /nfs/dbraw/zinc/87/24/23/388872423.db2.gz JKCIPGLZZVRXBR-ATZCPNFKSA-N 0 0 210.277 1.362 10 30 BDEERN CC#CC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000649182951 388895960 /nfs/dbraw/zinc/89/59/60/388895960.db2.gz IPUKUOUUYJHXNO-UTUOFQBUSA-N 0 0 223.316 1.313 10 30 BDEERN C[C@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)CCO1 ZINC000575496443 388974107 /nfs/dbraw/zinc/97/41/07/388974107.db2.gz KUSVLGGOFARUBX-JOYOIKCWSA-N 0 0 240.303 1.972 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H]1CCC[C@@]1(C)CO ZINC000408401595 533528336 /nfs/dbraw/zinc/52/83/36/533528336.db2.gz CVWYQEBNRAUJAU-MNOVXSKESA-N 0 0 247.360 1.033 10 30 BDEERN N#Cc1nc(N2CCCCC2)ccc1[N+](=O)[O-] ZINC000302720638 132265726 /nfs/dbraw/zinc/26/57/26/132265726.db2.gz LENKSWJENKBBMG-UHFFFAOYSA-N 0 0 232.243 1.852 10 30 BDEERN C[C@H]1CCCN(c2ncccc2/C(N)=N/O)C1 ZINC000019474135 132325103 /nfs/dbraw/zinc/32/51/03/132325103.db2.gz KOOAONFBASCFSV-VIFPVBQESA-N 0 0 234.303 1.412 10 30 BDEERN C[C@@H]1CCCCN1c1cc(/C(N)=N/O)ccn1 ZINC000019509563 132325748 /nfs/dbraw/zinc/32/57/48/132325748.db2.gz ZPLMRFNAABJJID-SECBINFHSA-N 0 0 234.303 1.555 10 30 BDEERN C[C@@H]1CN(c2ncc(N)cc2C#N)C[C@H](C)O1 ZINC000037758779 132345290 /nfs/dbraw/zinc/34/52/90/132345290.db2.gz PATVFVOBKONJMV-DTORHVGOSA-N 0 0 232.287 1.149 10 30 BDEERN Cc1cc(N2CC[C@H](C)[C@@H](O)C2)c(C#N)c(C)n1 ZINC000221212893 132346988 /nfs/dbraw/zinc/34/69/88/132346988.db2.gz FYLSQIXMAPFFJS-XPTSAGLGSA-N 0 0 245.326 1.777 10 30 BDEERN Cc1cc(C)c(/C(N)=N\O)c(N2CCCCC2)n1 ZINC000040515453 132348133 /nfs/dbraw/zinc/34/81/33/132348133.db2.gz CCWYCJGLTWTDPZ-UHFFFAOYSA-N 0 0 248.330 1.783 10 30 BDEERN C[C@H]1CC[C@@H](C(N)=O)CN1c1ccccc1C#N ZINC000042278285 132350967 /nfs/dbraw/zinc/35/09/67/132350967.db2.gz CSJGVGWAYUCEND-CMPLNLGQSA-N 0 0 243.310 1.648 10 30 BDEERN C[C@@H]1CC[C@H](C(N)=O)CN1c1ccccc1C#N ZINC000042278276 132350980 /nfs/dbraw/zinc/35/09/80/132350980.db2.gz CSJGVGWAYUCEND-PWSUYJOCSA-N 0 0 243.310 1.648 10 30 BDEERN N#Cc1ccc(N2CCCC[C@@H]2C(N)=O)c(F)c1 ZINC000042406472 132351066 /nfs/dbraw/zinc/35/10/66/132351066.db2.gz MXFSEWHNJWNELV-GFCCVEGCSA-N 0 0 247.273 1.542 10 30 BDEERN N#C[C@H](N)CCN1CCCc2ccccc21 ZINC000062369218 132387724 /nfs/dbraw/zinc/38/77/24/132387724.db2.gz LDVBAOQVBHJOBA-GFCCVEGCSA-N 0 0 215.300 1.680 10 30 BDEERN COC[C@@H]1C[C@@H](OC)CN1c1ccnc(C#N)c1 ZINC000343711158 133701969 /nfs/dbraw/zinc/70/19/69/133701969.db2.gz NBDAXVKOWSYKCU-QWHCGFSZSA-N 0 0 247.298 1.193 10 30 BDEERN C[C@@H]1CN(S(=O)(=O)CCC#N)C(C)(C)C1 ZINC000335131249 133794795 /nfs/dbraw/zinc/79/47/95/133794795.db2.gz SMQNVSJBXDNBLG-VIFPVBQESA-N 0 0 230.333 1.350 10 30 BDEERN Cn1cnnc1NC(=O)[C@@]1(C)CCCNC1=O ZINC000330304010 134001214 /nfs/dbraw/zinc/00/12/14/134001214.db2.gz KDMXPVHPGMIQOF-JTQLQIEISA-N 0 0 237.263 1.160 10 30 BDEERN N#CCCS(=O)(=O)N1CCC[C@H]2CCC[C@H]21 ZINC000336261722 134141628 /nfs/dbraw/zinc/14/16/28/134141628.db2.gz LSAPFDBXZBTAOE-GHMZBOCLSA-N 0 0 242.344 1.494 10 30 BDEERN C[C@@]1(F)CCCN(S(=O)(=O)CCC#N)C1 ZINC000336300612 134142699 /nfs/dbraw/zinc/14/26/99/134142699.db2.gz YAOOPNYDVVFPIW-SECBINFHSA-N 0 0 234.296 1.054 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CC=CC1 ZINC000336411630 134146517 /nfs/dbraw/zinc/14/65/17/134146517.db2.gz IHBNKHPQFJLVOB-MNOVXSKESA-N 0 0 204.273 1.761 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NS(=O)(=O)CCC1CC1 ZINC000303496873 134159360 /nfs/dbraw/zinc/15/93/60/134159360.db2.gz KKTUERJYBJTUMP-QWRGUYRKSA-N 0 0 242.344 1.398 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)c1ncncc1Cl ZINC000175205097 134285913 /nfs/dbraw/zinc/28/59/13/134285913.db2.gz FULLWCQLIADREN-ZETCQYMHSA-N 0 0 238.678 1.504 10 30 BDEERN C=C(C)CN(C)C(=O)NCCn1cc(C)cn1 ZINC000181161760 134336705 /nfs/dbraw/zinc/33/67/05/134336705.db2.gz HOMKRBLNAPGVRA-UHFFFAOYSA-N 0 0 236.319 1.409 10 30 BDEERN C[C@@H](C#N)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000181564644 134337975 /nfs/dbraw/zinc/33/79/75/134337975.db2.gz ZAXHNESVGSEMFD-UWVGGRQHSA-N 0 0 204.277 1.501 10 30 BDEERN C[C@H](C#N)N1CC[C@H](Oc2cccnc2)C1 ZINC000182037937 134341608 /nfs/dbraw/zinc/34/16/08/134341608.db2.gz OHZNCWDJYPDGIJ-PWSUYJOCSA-N 0 0 217.272 1.447 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCC(=O)NC1CCCC1 ZINC000408103781 134392709 /nfs/dbraw/zinc/39/27/09/134392709.db2.gz BTCYCMTWHJWFJT-PWSUYJOCSA-N 0 0 235.331 1.327 10 30 BDEERN Cc1cc(C#N)nc(N(C)[C@@H]2CC2(C)C)n1 ZINC000408107361 134393023 /nfs/dbraw/zinc/39/30/23/134393023.db2.gz NTBLBDULVJXJNR-SNVBAGLBSA-N 0 0 216.288 1.891 10 30 BDEERN Cc1nc([C@H]2CCCN2CC2(C#N)CC2)no1 ZINC000408110470 134395289 /nfs/dbraw/zinc/39/52/89/134395289.db2.gz QNGHERSWVRATCL-SNVBAGLBSA-N 0 0 232.287 1.819 10 30 BDEERN CCCCOC[C@@H](O)CN(C)C[C@@H](C)C#N ZINC000227897980 134397844 /nfs/dbraw/zinc/39/78/44/134397844.db2.gz RBBYKMGNWCZDDJ-RYUDHWBXSA-N 0 0 228.336 1.255 10 30 BDEERN N#Cc1csc(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000309496033 134443272 /nfs/dbraw/zinc/44/32/72/134443272.db2.gz KFQQSOFBBRZLAH-WPRPVWTQSA-N 0 0 232.312 1.797 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N[C@@H](C)CC#N ZINC000408271467 134659009 /nfs/dbraw/zinc/65/90/09/134659009.db2.gz WXFXIZYTGWZGLI-AXFHLTTASA-N 0 0 224.304 1.610 10 30 BDEERN C=CCNC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000154822717 134675986 /nfs/dbraw/zinc/67/59/86/134675986.db2.gz PDWONNPKVSLUIU-UHFFFAOYSA-N 0 0 234.303 1.485 10 30 BDEERN C#CCN1CCO[C@H](c2nccs2)C1 ZINC000195521445 134843828 /nfs/dbraw/zinc/84/38/28/134843828.db2.gz ODPYRCXWHWLQQT-VIFPVBQESA-N 0 0 208.286 1.150 10 30 BDEERN C[C@@H](C#N)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000248478025 135013800 /nfs/dbraw/zinc/01/38/00/135013800.db2.gz ZAXHNESVGSEMFD-VHSXEESVSA-N 0 0 204.277 1.501 10 30 BDEERN N/C(=N/O)[C@H]1CCCCN1CCC(F)(F)F ZINC000070913793 135015503 /nfs/dbraw/zinc/01/55/03/135015503.db2.gz RWMMWYPUJKQHHV-SSDOTTSWSA-N 0 0 239.241 1.540 10 30 BDEERN CCn1nccc1CN[C@H]1CCC[C@H]1C#N ZINC000163666595 135042283 /nfs/dbraw/zinc/04/22/83/135042283.db2.gz VMKXAHBCEWDVAN-JQWIXIFHSA-N 0 0 218.304 1.685 10 30 BDEERN C[C@@H](Nc1cccc(F)c1C#N)[C@H](C)O ZINC000087128050 135107356 /nfs/dbraw/zinc/10/73/56/135107356.db2.gz HHKHFLBSFURKJI-SFYZADRCSA-N 0 0 208.236 1.879 10 30 BDEERN Cc1ccncc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000260113071 135146574 /nfs/dbraw/zinc/14/65/74/135146574.db2.gz ZAIWEVLJHLOJJP-ZYHUDNBSSA-N 0 0 229.283 1.812 10 30 BDEERN CCN(CCC#N)Cc1ncccc1C(=O)OC ZINC000302347897 135224807 /nfs/dbraw/zinc/22/48/07/135224807.db2.gz MSBDJRCXYVSROW-UHFFFAOYSA-N 0 0 247.298 1.604 10 30 BDEERN C=CC[C@@H](CC)NC(=O)[C@]1(OC)CCOC1 ZINC000281167701 135369674 /nfs/dbraw/zinc/36/96/74/135369674.db2.gz XJILUFNKXMMMRC-PWSUYJOCSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@@H]1[C@@H](O)CCCN1C(=O)C#Cc1ccccc1 ZINC000297112601 135380339 /nfs/dbraw/zinc/38/03/39/135380339.db2.gz ZVHHMAZWGNIOSE-OCCSQVGLSA-N 0 0 243.306 1.410 10 30 BDEERN N/C(=N/O)[C@@H]1CCCCN1CCc1cccnc1 ZINC000079817293 135397070 /nfs/dbraw/zinc/39/70/70/135397070.db2.gz NAIBHQGXDJBWNT-LBPRGKRZSA-N 0 0 248.330 1.225 10 30 BDEERN CCOC(=O)C1CCN([C@@H](C)C#N)CC1 ZINC000047915530 322844897 /nfs/dbraw/zinc/84/48/97/322844897.db2.gz BWYGNLYVUFBWKQ-VIFPVBQESA-N 0 0 210.277 1.174 10 30 BDEERN C=C(C)Cn1cc(N)c(=O)c(Br)c1 ZINC000575462068 397943161 /nfs/dbraw/zinc/94/31/61/397943161.db2.gz HSHQYXQBLWEQNX-UHFFFAOYSA-N 0 0 243.104 1.769 10 30 BDEERN CC(C)N1CC[C@](C#N)(NC2CCCC2)C1 ZINC000045659316 167028544 /nfs/dbraw/zinc/02/85/44/167028544.db2.gz KWTHOFOUOYSCJN-CYBMUJFWSA-N 0 0 221.348 1.895 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)C1C[C@H](C)O[C@@H](C)C1 ZINC000259576055 322882493 /nfs/dbraw/zinc/88/24/93/322882493.db2.gz DYGFLRBKHQIBMP-VWYCJHECSA-N 0 0 238.331 1.808 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)nc(C)n1 ZINC000260110117 322883685 /nfs/dbraw/zinc/88/36/85/322883685.db2.gz YXWBAOWKSMTPDS-WDEREUQCSA-N 0 0 244.298 1.516 10 30 BDEERN C#CCCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000075421319 166117629 /nfs/dbraw/zinc/11/76/29/166117629.db2.gz MIGAWZJTXCTPOU-UHFFFAOYSA-N 0 0 231.251 1.825 10 30 BDEERN C#CCNC1(c2noc(CC)n2)CCCC1 ZINC000173693959 166187563 /nfs/dbraw/zinc/18/75/63/166187563.db2.gz JARKAICAIHMSEW-UHFFFAOYSA-N 0 0 219.288 1.624 10 30 BDEERN C#CC[NH2+][C@@](C)(CCc1ccccc1)C(=O)[O-] ZINC000041731081 166190388 /nfs/dbraw/zinc/19/03/88/166190388.db2.gz ZJNOHSWNQPGOOL-AWEZNQCLSA-N 0 0 231.295 1.685 10 30 BDEERN C#CCN[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000054347487 166192293 /nfs/dbraw/zinc/19/22/93/166192293.db2.gz MMGMWAUQXFVGGF-SNVBAGLBSA-N 0 0 214.224 1.203 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H](C)[NH2+]C)c1 ZINC000054071790 166222444 /nfs/dbraw/zinc/22/24/44/166222444.db2.gz DRQAXFIBXNFGMB-VIFPVBQESA-N 0 0 202.257 1.214 10 30 BDEERN C=CCN(C(=O)c1csc(N)n1)C(C)C ZINC000055187696 166313017 /nfs/dbraw/zinc/31/30/17/166313017.db2.gz PVTSUCQJIBIUSW-UHFFFAOYSA-N 0 0 225.317 1.762 10 30 BDEERN C=CCN(C(=O)c1n[nH]c(CC)c1N)C(C)C ZINC000050307513 166314207 /nfs/dbraw/zinc/31/42/07/166314207.db2.gz HYJQBCGKGJKNFV-UHFFFAOYSA-N 0 0 236.319 1.591 10 30 BDEERN C=CCN1c2ccc(C)cc2[C@@H](NC(C)=O)C1=O ZINC000008047439 166350967 /nfs/dbraw/zinc/35/09/67/166350967.db2.gz GUBJRNDGXUIVBH-CYBMUJFWSA-N 0 0 244.294 1.705 10 30 BDEERN C=CCN1CC=Nc2c(O)cccc2C1=O ZINC000005461280 166353839 /nfs/dbraw/zinc/35/38/39/166353839.db2.gz WJVQEAWVMALXHH-UHFFFAOYSA-N 0 0 216.240 1.736 10 30 BDEERN C=CCNC(=O)COc1ccc(CC#N)cc1 ZINC000019488588 166371852 /nfs/dbraw/zinc/37/18/52/166371852.db2.gz DWYDVWVGMOTRDB-UHFFFAOYSA-N 0 0 230.267 1.434 10 30 BDEERN C=CCNC(=O)[C@H](C)N(CCC#N)CC(C)C ZINC000049800867 166387002 /nfs/dbraw/zinc/38/70/02/166387002.db2.gz WJRZAZJBBQWKQZ-LBPRGKRZSA-N 0 0 237.347 1.549 10 30 BDEERN C=CCNCC(=O)c1ccc(OC)c(OC)c1 ZINC000041613456 166398664 /nfs/dbraw/zinc/39/86/64/166398664.db2.gz RDPMVKKJFXBCNL-UHFFFAOYSA-N 0 0 235.283 1.662 10 30 BDEERN C=CCNCC(=O)c1ccccc1OC ZINC000041613715 166399320 /nfs/dbraw/zinc/39/93/20/166399320.db2.gz WWHJBMWQLOLVKS-UHFFFAOYSA-N 0 0 205.257 1.654 10 30 BDEERN CC(C)C1=C(C=O)[C@@H](OC2CC2)C=CN1 ZINC000095720956 166755415 /nfs/dbraw/zinc/75/54/15/166755415.db2.gz PXJWVIMSSTUIMX-QWRGUYRKSA-N 0 0 207.273 1.973 10 30 BDEERN CC(C)COC(=O)N1CCC(=NO)CC1 ZINC000019816495 167020763 /nfs/dbraw/zinc/02/07/63/167020763.db2.gz XBAITVQYPAMMTL-UHFFFAOYSA-N 0 0 214.265 1.705 10 30 BDEERN CC(C)NC(=O)Nc1ccc(C#CCO)cc1 ZINC000037551525 167077345 /nfs/dbraw/zinc/07/73/45/167077345.db2.gz VLDXKJRZYUWJHS-UHFFFAOYSA-N 0 0 232.283 1.560 10 30 BDEERN CC(C)OCCOc1ccc(C#N)cn1 ZINC000019424773 167248243 /nfs/dbraw/zinc/24/82/43/167248243.db2.gz DZJAZPUGSNVLCO-UHFFFAOYSA-N 0 0 206.245 1.757 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCS[C@@H](C(C)C)C1 ZINC000652438972 411243114 /nfs/dbraw/zinc/24/31/14/411243114.db2.gz PGQUUHBWLIBFJF-VHSXEESVSA-N 0 0 229.345 1.699 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC2CCC2)C1 ZINC000656191546 411197348 /nfs/dbraw/zinc/19/73/48/411197348.db2.gz MWQUNMQLBZDODR-RYUDHWBXSA-N 0 0 239.315 1.659 10 30 BDEERN COC(=O)c1ccc(NCCC#N)cc1 ZINC000033433025 411215488 /nfs/dbraw/zinc/21/54/88/411215488.db2.gz RRWVIUUKPRSMKH-UHFFFAOYSA-N 0 0 204.229 1.799 10 30 BDEERN CC1(C)[C@@H]2CN(c3nccc(C#N)n3)C[C@@H]21 ZINC000296931302 168013158 /nfs/dbraw/zinc/01/31/58/168013158.db2.gz BDWPCMASOTZCFN-AOOOYVTPSA-N 0 0 214.272 1.440 10 30 BDEERN CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@H](C)O ZINC000013331160 168091326 /nfs/dbraw/zinc/09/13/26/168091326.db2.gz CWOFGGNDZOPNFG-GXFFZTMASA-N 0 0 226.316 1.824 10 30 biogenic BDEERN CC1=CC(C)(C)N2c3c(cccc31)/C(=N/N)C2=O ZINC000005903515 168092544 /nfs/dbraw/zinc/09/25/44/168092544.db2.gz CBNKUBXXQIEEHT-WJDWOHSUSA-N 0 0 241.294 1.892 10 30 BDEERN CC1CC(=O)N(C2(C#N)CCCC2)C(=O)C1 ZINC000061828788 168138734 /nfs/dbraw/zinc/13/87/34/168138734.db2.gz NRKYWHCJTSLUPP-UHFFFAOYSA-N 0 0 220.272 1.608 10 30 BDEERN CC1CC(=O)N([C@H]2CCC[C@H]2C#N)C(=O)C1 ZINC000061890043 168139531 /nfs/dbraw/zinc/13/95/31/168139531.db2.gz VODPESPECKVJBA-UWVGGRQHSA-N 0 0 220.272 1.464 10 30 BDEERN CCC(C)(C)NC(=O)CN1CCCC[C@@H]1C=O ZINC000054238376 168290502 /nfs/dbraw/zinc/29/05/02/168290502.db2.gz SIIOOZXSDCBVKF-LLVKDONJSA-N 0 0 240.347 1.345 10 30 BDEERN CCN(C[C@H](C)C#N)c1ccc(C(N)=O)cc1N ZINC000042448058 169888979 /nfs/dbraw/zinc/88/89/79/169888979.db2.gz MBYYPOGFAHZLPJ-SECBINFHSA-N 0 0 246.314 1.354 10 30 BDEERN CCNC(=O)CN(CC)[C@@H]1CCC[C@@H]1C#N ZINC000042369137 170057524 /nfs/dbraw/zinc/05/75/24/170057524.db2.gz SUMJMBBYWFOUKC-GHMZBOCLSA-N 0 0 223.320 1.137 10 30 BDEERN CCNC(=O)Nc1ccc(N)cc1C#N ZINC000036744170 170083981 /nfs/dbraw/zinc/08/39/81/170083981.db2.gz OGTXGNLPJIIKSD-UHFFFAOYSA-N 0 0 204.233 1.282 10 30 BDEERN CCNc1ccnc(C(=O)N(C)[C@H](C)CC#N)c1 ZINC000063098338 170175607 /nfs/dbraw/zinc/17/56/07/170175607.db2.gz OWOJJXCOOOBXQV-SNVBAGLBSA-N 0 0 246.314 1.888 10 30 BDEERN CCOC(=O)Nc1ccc(N)cc1C#N ZINC000036744183 170243723 /nfs/dbraw/zinc/24/37/23/170243723.db2.gz WXGQPRIKCNUCFG-UHFFFAOYSA-N 0 0 205.217 1.709 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1cccc(OC)c1 ZINC000074467971 170263051 /nfs/dbraw/zinc/26/30/51/170263051.db2.gz CGHKJCOCMXBHLD-NSHDSACASA-N 0 0 233.267 1.941 10 30 BDEERN CCOC(=O)c1c(C#N)c(N)oc1C(F)(F)F ZINC000032628165 170287376 /nfs/dbraw/zinc/28/73/76/170287376.db2.gz JVPDMOYDBMWBBX-UHFFFAOYSA-N 0 0 248.160 1.929 10 30 BDEERN CCOC(=O)c1c(N)c(C#N)cn1C1CC1 ZINC000020594315 170288698 /nfs/dbraw/zinc/28/86/98/170288698.db2.gz VVMTYNCKLYNPFO-UHFFFAOYSA-N 0 0 219.244 1.454 10 30 BDEERN CCOC(=O)c1cccc(C#N)c1OC ZINC000075605629 170298858 /nfs/dbraw/zinc/29/88/58/170298858.db2.gz KCCLMESCYFWIGA-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN CCOCC(=O)N(CCC#N)c1ccccc1 ZINC000020252408 170339226 /nfs/dbraw/zinc/33/92/26/170339226.db2.gz PIFYCWBNGYYTHB-UHFFFAOYSA-N 0 0 232.283 1.970 10 30 BDEERN CCO[C@H]1CC(=O)C=C(c2ccco2)O1 ZINC000039099606 170504201 /nfs/dbraw/zinc/50/42/01/170504201.db2.gz PMVUNMUQEMVAOX-LLVKDONJSA-N 0 0 208.213 1.973 10 30 BDEERN CCOc1ccc(OCC[C@H](N)C#N)cc1 ZINC000019666636 170555937 /nfs/dbraw/zinc/55/59/37/170555937.db2.gz FMIDBHQVKPCEFK-JTQLQIEISA-N 0 0 220.272 1.705 10 30 BDEERN C=CCS(=O)(=O)N(C)C[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000664030005 411820830 /nfs/dbraw/zinc/82/08/30/411820830.db2.gz UNRSUVANZKIJCI-UTUOFQBUSA-N 0 0 243.372 1.870 10 30 BDEERN CC[C@@](C)(CCO)Nc1ccc(C#N)nn1 ZINC000301959263 171167579 /nfs/dbraw/zinc/16/75/79/171167579.db2.gz LVVBVPSMNKJTDI-NSHDSACASA-N 0 0 220.276 1.311 10 30 BDEERN CC[C@H](C#N)[S@](=O)c1ncccc1N ZINC000043554196 171221237 /nfs/dbraw/zinc/22/12/37/171221237.db2.gz GOWKXYXRFHMWEX-NXSYQRQQSA-N 0 0 209.274 1.074 10 30 BDEERN CC[C@H](C)N(C)C(=O)C1(C#N)CCOCC1 ZINC000044765516 171302019 /nfs/dbraw/zinc/30/20/19/171302019.db2.gz HHILHKRPXZSFMC-JTQLQIEISA-N 0 0 224.304 1.564 10 30 BDEERN CCC1N=NC(=S)N1N=Cc1ccncc1 ZINC000035418211 172062047 /nfs/dbraw/zinc/06/20/47/172062047.db2.gz UYUPXTLECHDKCY-GHXNOFRVSA-N 0 0 233.300 1.406 10 30 BDEERN CCn1ccc(-c2nc(CC#N)no2)n1 ZINC000073641362 172200224 /nfs/dbraw/zinc/20/02/24/172200224.db2.gz XFKORZYCVXVBLD-UHFFFAOYSA-N 0 0 203.205 1.019 10 30 BDEERN CCn1nc(C)c(C(=O)/C=C/N(C)C)c1C ZINC000020328950 172242474 /nfs/dbraw/zinc/24/24/74/172242474.db2.gz DROAUUHCHSZJRK-BQYQJAHWSA-N 0 0 221.304 1.778 10 30 BDEERN CN(C(=O)CNc1ccccc1C#N)C1CC1 ZINC000049304546 172310910 /nfs/dbraw/zinc/31/09/10/172310910.db2.gz NUONEYAZFYWYMN-UHFFFAOYSA-N 0 0 229.283 1.591 10 30 BDEERN CN(C)/C=C(/Oc1ccccc1)C(=O)C=O ZINC000097447413 172350020 /nfs/dbraw/zinc/35/00/20/172350020.db2.gz VUVZKQQQZILUCX-XYOKQWHBSA-N 0 0 219.240 1.236 10 30 BDEERN CN(C)C(=O)CCOc1ccc(CC#N)cc1 ZINC000037897970 172361325 /nfs/dbraw/zinc/36/13/25/172361325.db2.gz TZJFUVWWWIDWOC-UHFFFAOYSA-N 0 0 232.283 1.610 10 30 BDEERN CN(C)C(=O)CCOc1ccc(C#N)cc1 ZINC000037897971 172361360 /nfs/dbraw/zinc/36/13/60/172361360.db2.gz HHQOELYZRZZCGL-UHFFFAOYSA-N 0 0 218.256 1.415 10 30 BDEERN CN(Cc1cccc(N)c1)c1nccnc1C#N ZINC000054378705 172866395 /nfs/dbraw/zinc/86/63/95/172866395.db2.gz BIUDDVBOMGYWQC-UHFFFAOYSA-N 0 0 239.282 1.567 10 30 BDEERN CN1CCN(C2(C#N)CCCCC2)CC1 ZINC000019935177 173076362 /nfs/dbraw/zinc/07/63/62/173076362.db2.gz IGSKSRTXNRBWJT-UHFFFAOYSA-N 0 0 207.321 1.460 10 30 BDEERN CN1CCN([C@](C)(C#N)Cc2ccccc2)CC1 ZINC000041289109 173095811 /nfs/dbraw/zinc/09/58/11/173095811.db2.gz NOVFGUZVQZBUBP-HNNXBMFYSA-N 0 0 243.354 1.759 10 30 BDEERN CN1CCO[C@H](CNc2ccc(C#N)cc2)C1 ZINC000112012804 173109119 /nfs/dbraw/zinc/10/91/19/173109119.db2.gz MVTPOAPQYXNRNI-CYBMUJFWSA-N 0 0 231.299 1.301 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(C#N)cc1Cl ZINC000062791057 173295531 /nfs/dbraw/zinc/29/55/31/173295531.db2.gz VCJGJBONMYNOAT-SSDOTTSWSA-N 0 0 237.690 1.758 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(C#N)cc1 ZINC000020308122 173295636 /nfs/dbraw/zinc/29/56/36/173295636.db2.gz XTCMSOPEGVTECI-MRVPVSSYSA-N 0 0 203.245 1.105 10 30 BDEERN CNC(=O)c1cccc(OC2CC2)c1C#N ZINC000095719999 173312097 /nfs/dbraw/zinc/31/20/97/173312097.db2.gz AVLHWNHHWBVZSW-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CNC(=O)c1cnn(-c2ccccc2)c1C#N ZINC000005996228 173313714 /nfs/dbraw/zinc/31/37/14/173313714.db2.gz HHQRKCHGUBYEGN-UHFFFAOYSA-N 0 0 226.239 1.104 10 30 BDEERN CNC(=S)N/N=C/c1ccc(F)cc1F ZINC000003305667 173315879 /nfs/dbraw/zinc/31/58/79/173315879.db2.gz WHLWTTBECNSAIP-WLRTZDKTSA-N 0 0 229.255 1.393 10 30 BDEERN CNC1=C(Cl)C(=O)c2ccncc2C1=O ZINC000100384516 173322172 /nfs/dbraw/zinc/32/21/72/173322172.db2.gz YIDGULDOJYFHGX-UHFFFAOYSA-N 0 0 222.631 1.130 10 30 BDEERN CNc1c(Cl)nnc(Cl)c1C#N ZINC000075602933 173471628 /nfs/dbraw/zinc/47/16/28/173471628.db2.gz IGUYSOQVNGREMM-UHFFFAOYSA-N 0 0 203.032 1.697 10 30 BDEERN CO/N=C/c1c(N)oc2ccccc2c1=O ZINC000026977882 173493063 /nfs/dbraw/zinc/49/30/63/173493063.db2.gz AJLHPHMZTDPEIO-AWNIVKPZSA-N 0 0 218.212 1.356 10 30 BDEERN COC(=O)CN[C@@H](C#N)c1ccccc1OC ZINC000020173210 173605749 /nfs/dbraw/zinc/60/57/49/173605749.db2.gz CESNAZREIPTVQN-JTQLQIEISA-N 0 0 234.255 1.022 10 30 BDEERN COC(=O)[C@@H](C)Nc1ccc(N)cc1C#N ZINC000049352446 173692557 /nfs/dbraw/zinc/69/25/57/173692557.db2.gz CMUQEYCIJPAXRT-SSDOTTSWSA-N 0 0 219.244 1.114 10 30 BDEERN COC1=C(OC)C(=O)c2cc(C#N)ccc2C1=O ZINC000039628370 174013568 /nfs/dbraw/zinc/01/35/68/174013568.db2.gz DKLIPQDBPRPIOP-UHFFFAOYSA-N 0 0 243.218 1.442 10 30 BDEERN COCCC(=O)[C@@H](C#N)c1ccccc1OC ZINC000036931133 174138500 /nfs/dbraw/zinc/13/85/00/174138500.db2.gz CXOKAUPCLYMLHR-NSHDSACASA-N 0 0 233.267 1.908 10 30 BDEERN COCCCOCc1ccccc1C#CCO ZINC000049619764 174255119 /nfs/dbraw/zinc/25/51/19/174255119.db2.gz FZCFISOJKBDKEV-UHFFFAOYSA-N 0 0 234.295 1.584 10 30 BDEERN COCCN(C[C@H](C)C#N)[C@@H](C)COC ZINC000042607434 174297676 /nfs/dbraw/zinc/29/76/76/174297676.db2.gz JXECUNKMRAIQMH-MNOVXSKESA-N 0 0 214.309 1.129 10 30 BDEERN COCCN(c1ncccc1C#N)[C@H](C)COC ZINC000042610312 174301833 /nfs/dbraw/zinc/30/18/33/174301833.db2.gz JDZPBFKJXPRIKK-LLVKDONJSA-N 0 0 249.314 1.441 10 30 BDEERN COCCN[C@@H](C#N)c1ccccc1F ZINC000019988465 174337307 /nfs/dbraw/zinc/33/73/07/174337307.db2.gz CSGQRERYIIREMQ-NSHDSACASA-N 0 0 208.236 1.626 10 30 BDEERN COCCN[C@H](C#N)c1ccccc1OC ZINC000019989698 174338949 /nfs/dbraw/zinc/33/89/49/174338949.db2.gz PHOFNSIJDGZTLH-LLVKDONJSA-N 0 0 220.272 1.496 10 30 BDEERN COCCO[C@H](C)C(=O)Nc1ccccc1C#N ZINC000019847375 174366530 /nfs/dbraw/zinc/36/65/30/174366530.db2.gz SHMRKONWPAZQAU-SNVBAGLBSA-N 0 0 248.282 1.548 10 30 BDEERN COc1cc(/C=C/[N+](=O)[O-])ccc1OCC#N ZINC000033547070 174940895 /nfs/dbraw/zinc/94/08/95/174940895.db2.gz CGZMWOHNAQGTEF-GQCTYLIASA-N 0 0 234.211 1.845 10 30 BDEERN COc1ccc(-c2ccc(C#N)cn2)nn1 ZINC000072204328 175032384 /nfs/dbraw/zinc/03/23/84/175032384.db2.gz NOQGUEQVSCQPOT-UHFFFAOYSA-N 0 0 212.212 1.419 10 30 BDEERN COc1ccc(/C=N\n2cnnc2)cc1[N+](=O)[O-] ZINC000038200278 175050182 /nfs/dbraw/zinc/05/01/82/175050182.db2.gz HMNKZRDJYHHACS-ACAGNQJTSA-N 0 0 247.214 1.077 10 30 BDEERN COc1ccc(C#CCO)cc1COC(C)C ZINC000049620992 175050890 /nfs/dbraw/zinc/05/08/90/175050890.db2.gz FFDXTPLDFZKUTC-UHFFFAOYSA-N 0 0 234.295 1.964 10 30 BDEERN COc1ccc(C(=O)N(C)CCC#N)cc1N ZINC000019833356 175055154 /nfs/dbraw/zinc/05/51/54/175055154.db2.gz RFEHCGQRPSROCO-UHFFFAOYSA-N 0 0 233.271 1.263 10 30 BDEERN COc1ccc(C/C(C)=N\NC(N)=S)cc1 ZINC000029125023 175083649 /nfs/dbraw/zinc/08/36/49/175083649.db2.gz DFAFQDRMJFXEKJ-JYRVWZFOSA-N 0 0 237.328 1.447 10 30 BDEERN COc1ccc(CCCC(=O)N(C)O)cc1 ZINC000029547349 175088837 /nfs/dbraw/zinc/08/88/37/175088837.db2.gz MPHTYZOUZHIPMH-UHFFFAOYSA-N 0 0 223.272 1.866 10 30 BDEERN COc1ccc2occ(C#N)c(=O)c2c1 ZINC000036150083 175232384 /nfs/dbraw/zinc/23/23/84/175232384.db2.gz KYODOYCCRUBKCO-UHFFFAOYSA-N 0 0 201.181 1.673 10 30 BDEERN COc1cccc(F)c1-c1noc(CC#N)n1 ZINC000073641260 175274346 /nfs/dbraw/zinc/27/43/46/175274346.db2.gz RKOKIXZHMPMPNE-UHFFFAOYSA-N 0 0 233.202 1.950 10 30 BDEERN COc1ccccc1C(=O)N1CCC(=NO)CC1 ZINC000019486343 175317733 /nfs/dbraw/zinc/31/77/33/175317733.db2.gz VSNOBVSCGKVJFX-UHFFFAOYSA-N 0 0 248.282 1.761 10 30 BDEERN CS(=O)(=O)N(CC#N)C1CCCCC1 ZINC000057497884 175426396 /nfs/dbraw/zinc/42/63/96/175426396.db2.gz PKMVVKOJYNWDKV-UHFFFAOYSA-N 0 0 216.306 1.104 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)c1ccccc1N ZINC000037839857 175595383 /nfs/dbraw/zinc/59/53/83/175595383.db2.gz UQXSDYODJOFBCZ-VIFPVBQESA-N 0 0 217.272 1.500 10 30 BDEERN C[C@@H](O)C#CC(=O)OCc1ccccc1 ZINC000034027595 175939576 /nfs/dbraw/zinc/93/95/76/175939576.db2.gz GTDOOLQKHXLZHQ-SNVBAGLBSA-N 0 0 204.225 1.114 10 30 BDEERN C[C@@H](Oc1cccc2c1CC/C2=N\O)C(N)=O ZINC000062800351 176004954 /nfs/dbraw/zinc/00/49/54/176004954.db2.gz BGHWKKACYHANDB-IRRDCTFPSA-N 0 0 234.255 1.064 10 30 BDEERN C[C@@H](c1cccc(N)c1)N(CC#N)CC#N ZINC000040908080 176017754 /nfs/dbraw/zinc/01/77/54/176017754.db2.gz IOWHVYXIBYULLX-JTQLQIEISA-N 0 0 214.272 1.679 10 30 BDEERN C[C@@H]1CC(=O)N(c2ccccc2C#N)C1=O ZINC000038051895 176049658 /nfs/dbraw/zinc/04/96/58/176049658.db2.gz WRQQPUMLOKCNBN-MRVPVSSYSA-N 0 0 214.224 1.458 10 30 BDEERN C[C@@H]1CCCN(C2(C#N)CCOCC2)C1 ZINC000058823585 176096177 /nfs/dbraw/zinc/09/61/77/176096177.db2.gz KDEFJABFFRXUDA-LLVKDONJSA-N 0 0 208.305 1.791 10 30 BDEERN C[C@@H]1CCCN1C(=O)c1ccc(/C(N)=N/O)cc1 ZINC000037912439 176107579 /nfs/dbraw/zinc/10/75/79/176107579.db2.gz ZZVSCKPQHUJZBS-SECBINFHSA-N 0 0 247.298 1.406 10 30 BDEERN C[C@H](C#N)CN(C)c1ccc(N)cc1C#N ZINC000042455305 176552982 /nfs/dbraw/zinc/55/29/82/176552982.db2.gz KKGLYSTXGQPWHC-SECBINFHSA-N 0 0 214.272 1.736 10 30 BDEERN C[C@H](NC(N)=O)c1cccc(C#CCCO)c1 ZINC000049589987 176825872 /nfs/dbraw/zinc/82/58/72/176825872.db2.gz CIUAWGSMVZXABR-JTQLQIEISA-N 0 0 232.283 1.150 10 30 BDEERN C[C@H](Nc1ccc(C#N)cc1N)c1nncn1C ZINC000050417263 176932372 /nfs/dbraw/zinc/93/23/72/176932372.db2.gz IUVKICCWRMWOBQ-QMMMGPOBSA-N 0 0 242.286 1.442 10 30 BDEERN C[C@H](O)c1c(F)cccc1N(CC#N)CC#N ZINC000035631211 177016336 /nfs/dbraw/zinc/01/63/36/177016336.db2.gz DWMKJHFSGBXCJR-VIFPVBQESA-N 0 0 233.246 1.733 10 30 BDEERN C[C@H]1CC(=O)N(c2cccc(F)c2C#N)C1=O ZINC000103104995 177062447 /nfs/dbraw/zinc/06/24/47/177062447.db2.gz QUEJQYNVNSAGAU-ZETCQYMHSA-N 0 0 232.214 1.597 10 30 BDEERN C[C@H]1CCCN1C(=O)C1(/C(N)=N/O)CCCC1 ZINC000044785570 177105641 /nfs/dbraw/zinc/10/56/41/177105641.db2.gz REOBNMNIXLZQKY-VIFPVBQESA-N 0 0 239.319 1.304 10 30 BDEERN C[C@H]1CCCN1C(=O)c1cccc(/C(N)=N/O)c1 ZINC000037912444 177108101 /nfs/dbraw/zinc/10/81/01/177108101.db2.gz VTJHFPQBHGTYFL-VIFPVBQESA-N 0 0 247.298 1.406 10 30 BDEERN C[C@H]1CN(C(=O)c2ccnc(C#N)c2)CCS1 ZINC000193158271 177228868 /nfs/dbraw/zinc/22/88/68/177228868.db2.gz AKZCPGQFHQHEMT-VIFPVBQESA-N 0 0 247.323 1.531 10 30 BDEERN C[C@H]1CN(Cc2cccc(C#CCO)c2)CCO1 ZINC000049616235 177263634 /nfs/dbraw/zinc/26/36/34/177263634.db2.gz OXLCNLAHDARVNK-ZDUSSCGKSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H]1Cc2cc(C#N)c(=O)[nH]c2[C@@H](C)C1 ZINC000049812441 177319270 /nfs/dbraw/zinc/31/92/70/177319270.db2.gz ASVYPAKXMWHZQL-SFYZADRCSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)COc1ccccc1C#N ZINC000052290303 177346240 /nfs/dbraw/zinc/34/62/40/177346240.db2.gz KPEAMEWPPZPMPO-ONGXEEELSA-N 0 0 230.267 1.462 10 30 BDEERN C[C@H]1NC(=O)CC[C@@H]1Nc1cccc(F)c1C#N ZINC000281719845 177392961 /nfs/dbraw/zinc/39/29/61/177392961.db2.gz VFWDCBQWWLBDAO-KCJUWKMLSA-N 0 0 247.273 1.776 10 30 BDEERN C[C@H]1NC(=O)CC[C@@H]1Nc1ccnc(C#N)c1 ZINC000286484332 177393458 /nfs/dbraw/zinc/39/34/58/177393458.db2.gz PEJNJIWGTXFLTD-KCJUWKMLSA-N 0 0 230.271 1.032 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1cnccc1C#N ZINC000134558779 177408704 /nfs/dbraw/zinc/40/87/04/177408704.db2.gz XVKOKRSCLDVMBK-PSASIEDQSA-N 0 0 203.245 1.543 10 30 BDEERN CCc1nn(-c2cnccn2)c(Cl)c1C#N ZINC000087969656 259085332 /nfs/dbraw/zinc/08/53/32/259085332.db2.gz INGGVJQEMMUXLB-UHFFFAOYSA-N 0 0 233.662 1.750 10 30 BDEERN CCCc1nn(CCC#N)c(N)c1C#N ZINC000087503572 259085343 /nfs/dbraw/zinc/08/53/43/259085343.db2.gz JCEGWCCHODKADQ-UHFFFAOYSA-N 0 0 203.249 1.203 10 30 BDEERN COc1nccc(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000395115138 323187616 /nfs/dbraw/zinc/18/76/16/323187616.db2.gz FXRIBKHHRFQJQY-GXSJLCMTSA-N 0 0 232.287 1.267 10 30 BDEERN Cc1nc(NCC2CC(O)C2)ccc1C#N ZINC000309244389 323334812 /nfs/dbraw/zinc/33/48/12/323334812.db2.gz XXJLSROCKFXRDZ-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN Cc1cc(NCC(C)(C)C(N)=O)c(C#N)c(C)n1 ZINC000219763626 488049433 /nfs/dbraw/zinc/04/94/33/488049433.db2.gz QQFGBSXBXLGVGA-UHFFFAOYSA-N 0 0 246.314 1.494 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cccnc1 ZINC000061889237 488066364 /nfs/dbraw/zinc/06/63/64/488066364.db2.gz CEMKWBXEKOQAOX-GXSJLCMTSA-N 0 0 215.256 1.504 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ncccc1O ZINC000408334240 488071117 /nfs/dbraw/zinc/07/11/17/488071117.db2.gz MSNURJOPEFMWKB-DTWKUNHWSA-N 0 0 231.255 1.209 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@H](CC)COC ZINC000757134183 582510543 /nfs/dbraw/zinc/51/05/43/582510543.db2.gz LGTDQIBNRYENMZ-DTWKUNHWSA-N 0 0 216.350 1.450 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@@H](C)CCCO ZINC000757135003 582514095 /nfs/dbraw/zinc/51/40/95/582514095.db2.gz QXKWRLUVXVZOFY-BDAKNGLRSA-N 0 0 216.350 1.186 10 30 BDEERN CCO[C@H]1CCCN(c2ncc(N)cc2C#N)C1 ZINC000042421411 535621505 /nfs/dbraw/zinc/62/15/05/535621505.db2.gz FVUYKCSDWXOEAC-LBPRGKRZSA-N 0 0 246.314 1.541 10 30 BDEERN CC(=O)c1cc2c(cc1NC(=O)CC#N)OCO2 ZINC000229005278 518293194 /nfs/dbraw/zinc/29/31/94/518293194.db2.gz POUWLDWAFINRIZ-UHFFFAOYSA-N 0 0 246.222 1.470 10 30 BDEERN C=C[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225664391 534500948 /nfs/dbraw/zinc/50/09/48/534500948.db2.gz QJEJMGISCLHGEE-MRVPVSSYSA-N 0 0 230.267 1.486 10 30 BDEERN C=CCN(CCO)c1ccc([N+](=O)[O-])cc1C#N ZINC000078428916 534833657 /nfs/dbraw/zinc/83/36/57/534833657.db2.gz UGMURODTEZWHTM-UHFFFAOYSA-N 0 0 247.254 1.451 10 30 BDEERN COc1ccc2c(c1)CC[C@@H](C(=O)ON)C2 ZINC000257353659 525533592 /nfs/dbraw/zinc/53/35/92/525533592.db2.gz SJIQJQATNORDHH-SNVBAGLBSA-N 0 0 221.256 1.217 10 30 BDEERN C=CCOCc1c(C(=O)OCC)cnn1C ZINC000124300845 526817733 /nfs/dbraw/zinc/81/77/33/526817733.db2.gz SOZAGRDLLRWDEQ-UHFFFAOYSA-N 0 0 224.260 1.299 10 30 BDEERN NC(=S)NN=C1CCc2ccccc21 ZINC000252448400 527109785 /nfs/dbraw/zinc/10/97/85/527109785.db2.gz WFHFUKVEUQNVSI-UHFFFAOYSA-N 0 0 205.286 1.170 10 30 BDEERN CCC(N)=NS(=O)(=O)c1ccccc1 ZINC000307266239 528761197 /nfs/dbraw/zinc/76/11/97/528761197.db2.gz GQEHXPOIEUQIIF-UHFFFAOYSA-N 0 0 212.274 1.143 10 30 BDEERN CC(C)c1nnc(CN2CCC(C#N)CC2)n1C ZINC000408109722 534970678 /nfs/dbraw/zinc/97/06/78/534970678.db2.gz GXXXCJDFZIIIDI-UHFFFAOYSA-N 0 0 247.346 1.674 10 30 BDEERN CC[C@H](N[C@@H]1CCC[C@@H]1C#N)C(=O)OC ZINC000168349822 535935035 /nfs/dbraw/zinc/93/50/35/535935035.db2.gz CNAOXZGQRCDYAE-KXUCPTDWSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000353268475 536183910 /nfs/dbraw/zinc/18/39/10/536183910.db2.gz RGOXZUCIQCFMRZ-JBLDHEPKSA-N 0 0 206.289 1.937 10 30 BDEERN C[C@@H]1COc2ccccc2[C@]12O[C@@H]2C#N ZINC000307016208 566277575 /nfs/dbraw/zinc/27/75/75/566277575.db2.gz RCRTUDNLPGOYFB-GGZOMVNGSA-N 0 0 201.225 1.833 10 30 BDEERN COc1ccc2c(c1)C[C@@]1(CC2)O[C@H]1C#N ZINC000309506050 566337883 /nfs/dbraw/zinc/33/78/83/566337883.db2.gz PQZOWXFKLSPJNJ-QWHCGFSZSA-N 0 0 215.252 1.845 10 30 BDEERN C=C[C@]1(C)CC[C@@H]2[C@@H](C)C(=O)NC(=N)N21 ZINC000033645169 571746255 /nfs/dbraw/zinc/74/62/55/571746255.db2.gz JICZMZVYTMAXGX-SOCHQFKDSA-N 0 0 207.277 1.096 10 30 endogenous,in-man BDEERN N#CCCCCn1nc(N)nc1Br ZINC000231802800 582457643 /nfs/dbraw/zinc/45/76/43/582457643.db2.gz NADPZMMBVWEXFI-UHFFFAOYSA-N 0 0 244.096 1.317 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]1(C)c1ccc(F)cn1 ZINC000234598220 582460951 /nfs/dbraw/zinc/46/09/51/582460951.db2.gz KTATYTTUIRBHJM-ZJUUUORDSA-N 0 0 245.637 1.574 10 30 BDEERN COC(=O)[C@]1(C(C)C)OC12CC(OC)C2 ZINC000234680802 582482476 /nfs/dbraw/zinc/48/24/76/582482476.db2.gz ODMBIPLTBUIUMA-RFBVYIQQSA-N 0 0 214.261 1.132 10 30 BDEERN COC[C@]1(C(C)C)O[C@@]1(Cl)C(=O)OC ZINC000234749860 582488843 /nfs/dbraw/zinc/48/88/43/582488843.db2.gz ZQWHEHOWNGKUGT-BDAKNGLRSA-N 0 0 222.668 1.166 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCCC[C@H]2OC ZINC000300214949 582497431 /nfs/dbraw/zinc/49/74/31/582497431.db2.gz ZUUQJDMELWZNMV-WCABBAIRSA-N 0 0 214.261 1.276 10 30 BDEERN COC(=O)c1sc([C@@H](O)CC#N)nc1C ZINC000757124910 582500154 /nfs/dbraw/zinc/50/01/54/582500154.db2.gz DRAIVYFPEIQDHQ-LURJTMIESA-N 0 0 226.257 1.185 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H](CCSC)NC1=S ZINC000757134479 582511546 /nfs/dbraw/zinc/51/15/46/582511546.db2.gz NKEXGAONCNUSMZ-YUMQZZPRSA-N 0 0 244.385 1.399 10 30 BDEERN C=CCN(CC(F)(F)CN)C(C)(C)C ZINC000308494352 582684539 /nfs/dbraw/zinc/68/45/39/582684539.db2.gz BGYOEWARHDJPBM-UHFFFAOYSA-N 0 0 206.280 1.867 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000593752073 583144261 /nfs/dbraw/zinc/14/42/61/583144261.db2.gz KLTCSKFYEUWCIK-LMLFDSFASA-N 0 0 206.289 1.841 10 30 BDEERN C=C[C@H](C)NC(=S)NC[C@H](C)CCO ZINC000757131861 586426260 /nfs/dbraw/zinc/42/62/60/586426260.db2.gz AJMDSIHCWVSZNK-BDAKNGLRSA-N 0 0 216.350 1.044 10 30 BDEERN O=C(C#Cc1ccccc1)N1CC[C@@H](CCO)C1 ZINC000123009341 589651523 /nfs/dbraw/zinc/65/15/23/589651523.db2.gz MMKSXBAYDUAFDN-AWEZNQCLSA-N 0 0 243.306 1.269 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)OCC2(CC#N)CC2)O1 ZINC000125395938 590163255 /nfs/dbraw/zinc/16/32/55/590163255.db2.gz PVHSQLAZBRMGRN-NXEZZACHSA-N 0 0 223.272 1.791 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)n1ccnc1 ZINC000130005906 591428986 /nfs/dbraw/zinc/42/89/86/591428986.db2.gz CYWALSSVBIQUML-BDAKNGLRSA-N 0 0 204.233 1.133 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000131637870 591630554 /nfs/dbraw/zinc/63/05/54/591630554.db2.gz DDJLMIFZQRMXBU-HTQZYQBOSA-N 0 0 203.669 1.423 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc(F)cc1C#N ZINC000131906036 591676400 /nfs/dbraw/zinc/67/64/00/591676400.db2.gz QFTGILLLZMORJF-YUMQZZPRSA-N 0 0 208.236 1.879 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)N1CCCO1 ZINC000332903350 634425673 /nfs/dbraw/zinc/42/56/73/634425673.db2.gz QMEDVAYLRGSNBH-RKDXNWHRSA-N 0 0 209.249 1.026 10 30 BDEERN Cc1nc(C#N)cc(NC[C@@H](O)C(C)(C)C)n1 ZINC000308276993 631239393 /nfs/dbraw/zinc/23/93/93/631239393.db2.gz WDHGXRIQUAENFG-SNVBAGLBSA-N 0 0 234.303 1.476 10 30 BDEERN N#C[C@H](C(=O)[C@@H]1C[C@@H]1C1CC1)C(=O)N1CCCC1 ZINC000176086203 631560609 /nfs/dbraw/zinc/56/06/09/631560609.db2.gz ATKWIEWLDFHJNB-IJLUTSLNSA-N 0 0 246.310 1.364 10 30 BDEERN C#CC(C)(C)Nc1cnc(C(=O)OC)cn1 ZINC000234554992 631585675 /nfs/dbraw/zinc/58/56/75/631585675.db2.gz OHVZPDJBXZYVKR-UHFFFAOYSA-N 0 0 219.244 1.087 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]1(C)c1ccc(F)cn1 ZINC000234583515 631641472 /nfs/dbraw/zinc/64/14/72/631641472.db2.gz KTATYTTUIRBHJM-VHSXEESVSA-N 0 0 245.637 1.574 10 30 BDEERN C[C@@H](Nc1ncc(C#N)cc1Cl)[C@H](C)O ZINC000309050737 631825831 /nfs/dbraw/zinc/82/58/31/631825831.db2.gz QYBSEEVNKKAFBM-RQJHMYQMSA-N 0 0 225.679 1.788 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ncc(C#N)cc1Cl ZINC000309050735 632629793 /nfs/dbraw/zinc/62/97/93/632629793.db2.gz QYBSEEVNKKAFBM-NKWVEPMBSA-N 0 0 225.679 1.788 10 30 BDEERN Cc1nc(CC(=O)N[C@H]2CCC[C@H]2C#N)cs1 ZINC000260197323 632633358 /nfs/dbraw/zinc/63/33/58/632633358.db2.gz VFROISUIUGEVSA-ONGXEEELSA-N 0 0 249.339 1.803 10 30 BDEERN C=C(Cl)CN(C)[C@H](C)C(=O)OCC ZINC000308435123 633242380 /nfs/dbraw/zinc/24/23/80/633242380.db2.gz VVDAXYSWNDLUKN-MRVPVSSYSA-N 0 0 205.685 1.622 10 30 BDEERN C=C(Br)CNC(=O)N[C@H]1C[C@H]1C ZINC000170813066 636543039 /nfs/dbraw/zinc/54/30/39/636543039.db2.gz ZOZMSFRURQNLGN-VDTYLAMSSA-N 0 0 233.109 1.603 10 30 BDEERN Cc1cc(C#N)ccc1N1CCC[C@@H]1CO ZINC000042434569 637246171 /nfs/dbraw/zinc/24/61/71/637246171.db2.gz AWANPFHJJDBNGJ-GFCCVEGCSA-N 0 0 216.284 1.828 10 30 BDEERN C[C@@H](O)[C@@H](C)NC(=O)Nc1cccc(C#N)c1 ZINC000348064683 638378121 /nfs/dbraw/zinc/37/81/21/638378121.db2.gz PNYDFGQBTQOEJG-RKDXNWHRSA-N 0 0 233.271 1.449 10 30 BDEERN C#CC[C@@H](C)Nc1cc[nH+]cc1C(=O)[O-] ZINC000228976854 640908521 /nfs/dbraw/zinc/90/85/21/640908521.db2.gz JORYUTJWBSJBDO-MRVPVSSYSA-N 0 0 204.229 1.604 10 30 BDEERN COC1CC(NC(=O)C2(C#N)CC(C)C2)C1 ZINC000230657978 641082709 /nfs/dbraw/zinc/08/27/09/641082709.db2.gz UMSYXEFDKPOYSH-UHFFFAOYSA-N 0 0 222.288 1.220 10 30 BDEERN N#Cc1cc(N[C@@H]2CCCC[C@@H]2CO)ccn1 ZINC000231319419 641159578 /nfs/dbraw/zinc/15/95/78/641159578.db2.gz DQSZCDOIFHBSDV-ZWNOBZJWSA-N 0 0 231.299 1.916 10 30 BDEERN C#CCCCC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000192133070 641964877 /nfs/dbraw/zinc/96/48/77/641964877.db2.gz OIHAZFBSZRKKKM-RYUDHWBXSA-N 0 0 223.316 1.457 10 30 BDEERN C=C(Br)CN1CCC[C@H](O)[C@H]1C ZINC000307391044 642379368 /nfs/dbraw/zinc/37/93/68/642379368.db2.gz VBLUJSNMIZDYLH-BDAKNGLRSA-N 0 0 234.137 1.740 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1CC(c2ccccc2)=NO1 ZINC000195442747 643348158 /nfs/dbraw/zinc/34/81/58/643348158.db2.gz DKGHCNFSQNXNPW-BXKDBHETSA-N 0 0 243.266 1.208 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)N(C)CCC#N ZINC000234072552 643424915 /nfs/dbraw/zinc/42/49/15/643424915.db2.gz AOCHTMRKOCSZJT-VHSXEESVSA-N 0 0 210.277 1.174 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)NCCCC#N ZINC000234135936 643507462 /nfs/dbraw/zinc/50/74/62/643507462.db2.gz AVNNCXRCYYAOJL-NXEZZACHSA-N 0 0 210.277 1.221 10 30 BDEERN N#Cc1ccc(F)c(NC(=O)N[C@@H]2C[C@H]2CO)c1 ZINC000888366485 643638492 /nfs/dbraw/zinc/63/84/92/643638492.db2.gz LLCUSCDJMNHWQC-WCBMZHEXSA-N 0 0 249.245 1.200 10 30 BDEERN CN(Cc1ccc(C#N)cc1)C(=O)n1ccnc1 ZINC000086713962 644165831 /nfs/dbraw/zinc/16/58/31/644165831.db2.gz HBIRNTQGNCVOJY-UHFFFAOYSA-N 0 0 240.266 1.855 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H](C)N1CCc2ccccc21 ZINC000195441631 644393401 /nfs/dbraw/zinc/39/34/01/644393401.db2.gz KUNUIOVTGIMGHA-GHMZBOCLSA-N 0 0 243.310 1.466 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)O[C@H](C#N)C2CC2)O1 ZINC000248229628 644669815 /nfs/dbraw/zinc/66/98/15/644669815.db2.gz QRBMTBMLKFAHMU-SZEHBUNVSA-N 0 0 209.245 1.399 10 30 BDEERN N#C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000251385161 644803122 /nfs/dbraw/zinc/80/31/22/644803122.db2.gz QLEYJBSXKXSFMO-YFKTTZPYSA-N 0 0 218.300 1.795 10 30 BDEERN NC(=S)NN=Cc1ccc2ccccc2n1 ZINC000252664650 644873646 /nfs/dbraw/zinc/87/36/46/644873646.db2.gz GQSVPIHNHFNXNY-UHFFFAOYSA-N 0 0 230.296 1.402 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)C(F)F ZINC000725614998 711667226 /nfs/dbraw/zinc/66/72/26/711667226.db2.gz XBJYFKLRSSXKOG-BQBZGAKWSA-N 0 0 202.204 1.450 10 30 BDEERN COCC1CC(Nc2cc(C#N)ncn2)C1 ZINC000713997755 712476853 /nfs/dbraw/zinc/47/68/53/712476853.db2.gz QKELITZICMKFJO-UHFFFAOYSA-N 0 0 218.260 1.185 10 30 BDEERN Cc1nc(Cl)sc1C(=O)N[C@H](C)C#N ZINC000177653564 711482706 /nfs/dbraw/zinc/48/27/06/711482706.db2.gz WWOLVNKFBZUZHI-SCSAIBSYSA-N 0 0 229.692 1.747 10 30 BDEERN Cc1nc(C#N)cc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000308281806 711520046 /nfs/dbraw/zinc/52/00/46/711520046.db2.gz YCNJIOMWGZZTEI-PWSUYJOCSA-N 0 0 246.314 1.620 10 30 BDEERN CC#CCOC(=O)[C@H]1COCCN1CCCC ZINC000194201704 711776552 /nfs/dbraw/zinc/77/65/52/711776552.db2.gz SRBGFLUYGBDPID-GFCCVEGCSA-N 0 0 239.315 1.054 10 30 BDEERN Cc1cc(=O)[nH]c(CN2CCC[C@@H](C#N)C2)n1 ZINC000700507823 711995559 /nfs/dbraw/zinc/99/55/59/711995559.db2.gz SJFFZQQCHLYACS-JTQLQIEISA-N 0 0 232.287 1.226 10 30 BDEERN N#CC1(NC(=O)[C@H]2Cc3ccccc3CO2)CC1 ZINC000700656237 712001876 /nfs/dbraw/zinc/00/18/76/712001876.db2.gz WAARITSQGMTSCL-GFCCVEGCSA-N 0 0 242.278 1.300 10 30 BDEERN C[C@@H](C#N)N(C)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700636649 712003700 /nfs/dbraw/zinc/00/37/00/712003700.db2.gz AWABJWHXAOLROK-GXFFZTMASA-N 0 0 244.294 1.498 10 30 BDEERN Cc1cc(OCC(=O)N[C@@H]2CCC[C@@H]2C#N)no1 ZINC000701331943 712020609 /nfs/dbraw/zinc/02/06/09/712020609.db2.gz QHTGYIUZLZKKGH-NXEZZACHSA-N 0 0 249.270 1.170 10 30 BDEERN C=C[C@H](NC1CC(SC)C1)C(=O)OC ZINC000706956791 712163590 /nfs/dbraw/zinc/16/35/90/712163590.db2.gz AGPSCDQXDUFMIM-HACHORDNSA-N 0 0 215.318 1.198 10 30 BDEERN C[C@@H](Nc1ccc(C#N)cc1)c1cn(C)nn1 ZINC000715854608 712536483 /nfs/dbraw/zinc/53/64/83/712536483.db2.gz NBLYNGXTNSSKSK-SECBINFHSA-N 0 0 227.271 1.860 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(CSC)CC1 ZINC000719231693 712800847 /nfs/dbraw/zinc/80/08/47/712800847.db2.gz KJBMZASOYAKZQD-SNVBAGLBSA-N 0 0 229.345 1.701 10 30 BDEERN C[C@@H](NCc1cc(C#N)cs1)c1cn(C)nn1 ZINC000720589964 712855229 /nfs/dbraw/zinc/85/52/29/712855229.db2.gz FSOWZMTYZBZKAU-MRVPVSSYSA-N 0 0 247.327 1.599 10 30 BDEERN C[C@H](CC(C)(C)C#N)N[C@H](C)c1cn(C)nn1 ZINC000720610271 712858631 /nfs/dbraw/zinc/85/86/31/712858631.db2.gz GEYHMVQEIUSHDW-NXEZZACHSA-N 0 0 235.335 1.794 10 30 BDEERN C[C@H](CC(C)(C)C#N)[NH2+]CCCC(=O)[O-] ZINC000695728588 968959460 /nfs/dbraw/zinc/95/94/60/968959460.db2.gz JRTGMXZDPXGBRC-SECBINFHSA-N 0 0 212.293 1.769 10 30 BDEERN C=CCCC[N@H+]1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC000398693207 951598205 /nfs/dbraw/zinc/59/82/05/951598205.db2.gz CZSJOETVMRZDAD-WDEREUQCSA-N 0 0 211.305 1.995 10 30 BDEERN C=CCOCC[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000385834809 951286142 /nfs/dbraw/zinc/28/61/42/951286142.db2.gz PSBUBBCMHIPJNC-QWRGUYRKSA-N 0 0 227.304 1.232 10 30 BDEERN C=CCOCC[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000385834810 951286250 /nfs/dbraw/zinc/28/62/50/951286250.db2.gz PSBUBBCMHIPJNC-WDEREUQCSA-N 0 0 227.304 1.232 10 30 BDEERN C=CCOCC[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000385834805 951286496 /nfs/dbraw/zinc/28/64/96/951286496.db2.gz PSBUBBCMHIPJNC-GHMZBOCLSA-N 0 0 227.304 1.232 10 30 BDEERN C=CC[N@@H+](CCOC)[C@@H](CCCC)C(=O)[O-] ZINC000382486552 971817856 /nfs/dbraw/zinc/81/78/56/971817856.db2.gz VNWFRQYQIYBSJM-NSHDSACASA-N 0 0 229.320 1.764 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](SC)C1 ZINC000383002825 971844355 /nfs/dbraw/zinc/84/43/55/971844355.db2.gz FBBCIJHOOZGQCS-YUMQZZPRSA-N 0 0 201.291 1.063 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](SC)C1 ZINC000383002823 971844375 /nfs/dbraw/zinc/84/43/75/971844375.db2.gz FBBCIJHOOZGQCS-SFYZADRCSA-N 0 0 201.291 1.063 10 30 BDEERN C[C@H](C#N)OCC[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000385548639 972003182 /nfs/dbraw/zinc/00/31/82/972003182.db2.gz PBJFGPPTYNPZSF-ZYHUDNBSSA-N 0 0 248.282 1.331 10 30 BDEERN C=CC[C@H]([NH2+]Cc1cccs1)C(=O)[O-] ZINC000389288510 972216862 /nfs/dbraw/zinc/21/68/62/972216862.db2.gz XLISNRGEADGAMC-VIFPVBQESA-N 0 0 211.286 1.867 10 30 BDEERN C=C[C@H]([NH2+]Cc1ccnc(C)c1)C(=O)[O-] ZINC000391612466 972349854 /nfs/dbraw/zinc/34/98/54/972349854.db2.gz OKZOTXGXIYXIMY-JTQLQIEISA-N 0 0 206.245 1.119 10 30 BDEERN C[C@@H](C(=O)[O-])N(CC#Cc1ccccc1)C1CC1 ZINC000382971393 968103613 /nfs/dbraw/zinc/10/36/13/968103613.db2.gz RJQKFJOLDGEOOQ-LBPRGKRZSA-N 0 0 243.306 1.976 10 30 BDEERN C[C@@H](C(=O)[O-])[N@H+](CCC(C)(C)C#N)C1CC1 ZINC000383143620 968107809 /nfs/dbraw/zinc/10/78/09/968107809.db2.gz KMHAHFMBYUJOLE-VIFPVBQESA-N 0 0 224.304 1.864 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@@H](C)[C@@H]1C(=O)[O-] ZINC000395263722 968222092 /nfs/dbraw/zinc/22/20/92/968222092.db2.gz YMVDKRZLRJMQNT-GHMZBOCLSA-N 0 0 227.304 1.374 10 30 BDEERN C[C@H]1CCC[N@H+](CC2(C#N)CC2)[C@H]1C(=O)[O-] ZINC000691554621 968909234 /nfs/dbraw/zinc/90/92/34/968909234.db2.gz SIJUMOWOIAHHAN-VHSXEESVSA-N 0 0 222.288 1.475 10 30 BDEERN C[C@@H]1CC[N@H+](CC2(CC#N)CC2)C[C@@H]1C(=O)[O-] ZINC000693462834 968935211 /nfs/dbraw/zinc/93/52/11/968935211.db2.gz HRDIKVDDDZIZSA-MNOVXSKESA-N 0 0 236.315 1.723 10 30 BDEERN COC[C@]1(C(=O)[O-])CC[N@@H+]([C@H](C)CCC#N)C1 ZINC000709953339 969041687 /nfs/dbraw/zinc/04/16/87/969041687.db2.gz IENSJONBINFPBE-PWSUYJOCSA-N 0 0 240.303 1.102 10 30 BDEERN CC[N@H+](Cc1cncc(C#N)c1)[C@H](C)C(=O)[O-] ZINC000721611817 969116406 /nfs/dbraw/zinc/11/64/06/969116406.db2.gz KVTFVVZMHNBLSV-SECBINFHSA-N 0 0 233.271 1.248 10 30 BDEERN CC(C)[C@H]([NH2+]Cc1cncc(C#N)c1)C(=O)[O-] ZINC000721587028 969116699 /nfs/dbraw/zinc/11/66/99/969116699.db2.gz UPWUKGNGHXWTMV-NSHDSACASA-N 0 0 233.271 1.152 10 30 BDEERN CC[N@H+](CCOCCC#N)C(C)(C)C(=O)[O-] ZINC000395414261 972796072 /nfs/dbraw/zinc/79/60/72/972796072.db2.gz WTEYEABDTXCIAI-UHFFFAOYSA-N 0 0 228.292 1.102 10 30 BDEERN C=CCOCC[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395572189 972805348 /nfs/dbraw/zinc/80/53/48/972805348.db2.gz MEXDMGUKDJZGRG-SECBINFHSA-N 0 0 215.293 1.278 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H]1CCC(C)(C)O1)C(=O)[O-] ZINC000691934514 976391373 /nfs/dbraw/zinc/39/13/73/976391373.db2.gz WIFSRTRGRUNDCD-RKDXNWHRSA-N 0 0 213.277 1.173 10 30 BDEERN C#CC1CC[NH+](Cc2cccc(C(=O)[O-])n2)CC1 ZINC000692359314 976432722 /nfs/dbraw/zinc/43/27/22/976432722.db2.gz PAXYRNSWOXWCOR-UHFFFAOYSA-N 0 0 244.294 1.625 10 30 BDEERN C#C[C@](C)(CC)[NH2+][C@H](CC(C)C)C(=O)[O-] ZINC000695127599 976781828 /nfs/dbraw/zinc/78/18/28/976781828.db2.gz ABJAZONHODKQQO-ZYHUDNBSSA-N 0 0 211.305 1.877 10 30 BDEERN C=C[C@H]([NH2+]C[C@H](CCC)OCC)C(=O)[O-] ZINC000705317731 977273851 /nfs/dbraw/zinc/27/38/51/977273851.db2.gz DLARZZYNWUHARH-UWVGGRQHSA-N 0 0 215.293 1.420 10 30 BDEERN CCCCCCC[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 ZINC000706467858 977333613 /nfs/dbraw/zinc/33/36/13/977333613.db2.gz BCSBIIWVJUGRHI-LBPRGKRZSA-N 0 0 229.320 1.478 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(O)(C(C)C)CC1 ZINC000710562843 977513472 /nfs/dbraw/zinc/51/34/72/977513472.db2.gz SBFCLXOMCLRAHV-JTQLQIEISA-N 0 0 227.304 1.109 10 30 BDEERN C#C[C@H]1CCCC[N@H+]1C/C=C(\C)C(=O)[O-] ZINC000885937054 980211462 /nfs/dbraw/zinc/21/14/62/980211462.db2.gz HQPGLJMTTOSZHY-HUYFXPKMSA-N 0 0 207.273 1.505 10 30 BDEERN CN1CCC[C@H]1C#CC(=O)OC(C)(C)C ZINC000685954051 538898946 /nfs/dbraw/zinc/89/89/46/538898946.db2.gz RRRQFRFTUKJKLO-JTQLQIEISA-N 0 0 209.289 1.426 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cncs1 ZINC000685954280 538899391 /nfs/dbraw/zinc/89/93/91/538899391.db2.gz UIJSANUSYHZIMF-UHFFFAOYSA-N 0 0 209.270 1.836 10 30 BDEERN C=C[C@H](C)OCC(F)(F)C(=O)OCC ZINC000685956882 538901830 /nfs/dbraw/zinc/90/18/30/538901830.db2.gz LXDIWIYCFSNCRN-ZETCQYMHSA-N 0 0 208.204 1.776 10 30 BDEERN C=CCCCN(C)CC(F)(F)CNC ZINC000685957466 538904538 /nfs/dbraw/zinc/90/45/38/538904538.db2.gz SEKZLOULWVTJIP-UHFFFAOYSA-N 0 0 206.280 1.739 10 30 BDEERN C=CC(=O)C(=N)[C@H](C)OCc1ccccc1 ZINC000685962095 538908957 /nfs/dbraw/zinc/90/89/57/538908957.db2.gz UKRLUSHTBXIEPA-GWCFXTLKSA-N 0 0 217.268 1.121 10 30 BDEERN C#CCC(=O)[C@@H]1C[C@H]1CNC(=O)OC(C)(C)C ZINC000685962131 538909001 /nfs/dbraw/zinc/90/90/01/538909001.db2.gz VPDOOPLIBKOKPZ-VHSXEESVSA-N 0 0 237.299 1.740 10 30 BDEERN C=CC(=O)C(=N)[C@H](C)OCc1ccccc1 ZINC000685962096 538909248 /nfs/dbraw/zinc/90/92/48/538909248.db2.gz UKRLUSHTBXIEPA-GXFFZTMASA-N 0 0 217.268 1.121 10 30 BDEERN C#CC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1 ZINC000685962661 538909731 /nfs/dbraw/zinc/90/97/31/538909731.db2.gz NUFYJDXEMJUNPE-UHFFFAOYSA-N 0 0 223.272 1.588 10 30 BDEERN C#CC(=O)c1cc(NC(=O)OC(C)(C)C)n(C)n1 ZINC000685962874 538909835 /nfs/dbraw/zinc/90/98/35/538909835.db2.gz YFXXXVKWLSMRHA-UHFFFAOYSA-N 0 0 249.270 1.583 10 30 BDEERN CC(C)(C)OC(=O)C#C[C@H]1C[C@@]12CCOC2 ZINC000685953374 538897456 /nfs/dbraw/zinc/89/74/56/538897456.db2.gz LZKDQGBROQDODP-GXFFZTMASA-N 0 0 222.284 1.758 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(C)[C@@H](C)OC ZINC000229433504 538916514 /nfs/dbraw/zinc/91/65/14/538916514.db2.gz HZTUQTLSAJUECV-MIMYLULJSA-N 0 0 216.277 1.522 10 30 BDEERN CC(C)(C)OC(=O)NC(CS)CS ZINC000071373260 398147841 /nfs/dbraw/zinc/14/78/41/398147841.db2.gz MSIKIAXPGPZLCU-UHFFFAOYSA-N 0 0 223.363 1.739 10 30 BDEERN Cc1cc(CN[C@@H]2CCC[C@@H]2C#N)no1 ZINC000054827862 178033632 /nfs/dbraw/zinc/03/36/32/178033632.db2.gz UWOMQBZIKQBNFK-MWLCHTKSSA-N 0 0 205.261 1.765 10 30 BDEERN Cc1cc(Cl)nc(NCCO)c1C#N ZINC000075620995 178071080 /nfs/dbraw/zinc/07/10/80/178071080.db2.gz IHNRLTSIPXUSCR-UHFFFAOYSA-N 0 0 211.652 1.319 10 30 BDEERN Cc1cc(N(CC#N)CC#N)ccc1N ZINC000035277533 178101627 /nfs/dbraw/zinc/10/16/27/178101627.db2.gz AZUORSRKTPCCSX-UHFFFAOYSA-N 0 0 200.245 1.431 10 30 BDEERN O=C(C#Cc1ccccc1)NC[C@H]1CCC[C@H]1O ZINC000089162066 398195776 /nfs/dbraw/zinc/19/57/76/398195776.db2.gz LPMVTNBGSBRKIC-ZIAGYGMSSA-N 0 0 243.306 1.315 10 30 BDEERN N#Cc1cc(Br)cc(C#N)n1 ZINC000256049329 398198700 /nfs/dbraw/zinc/19/87/00/398198700.db2.gz ZJCJLEQWGJPDSP-UHFFFAOYSA-N 0 0 208.018 1.587 10 30 BDEERN Cc1cc(N2CC[C@H]([C@H](C)O)C2)c(C#N)c(C)n1 ZINC000228113874 178119900 /nfs/dbraw/zinc/11/99/00/178119900.db2.gz FHGRHFNCGIVFKT-RYUDHWBXSA-N 0 0 245.326 1.777 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)Cc1ccc(F)cc1 ZINC000162708501 538924417 /nfs/dbraw/zinc/92/44/17/538924417.db2.gz WOSSNQLLDLAUCK-ZYHUDNBSSA-N 0 0 224.231 1.699 10 30 BDEERN C=CCCC(=O)N1CCC[C@@H]1CCCO ZINC000054400573 136222118 /nfs/dbraw/zinc/22/21/18/136222118.db2.gz WRSLGUBJNUYIMF-LLVKDONJSA-N 0 0 211.305 1.716 10 30 BDEERN Cc1cc(N[C@@H](C)[C@@H](C)CO)c(C#N)c(C)n1 ZINC000123696629 178179301 /nfs/dbraw/zinc/17/93/01/178179301.db2.gz XSCAMAVZJXVQMF-WPRPVWTQSA-N 0 0 233.315 1.999 10 30 BDEERN Cc1cc(OC/C(N)=N/O)ccc1[N+](=O)[O-] ZINC000016970845 178207875 /nfs/dbraw/zinc/20/78/75/178207875.db2.gz GHSJZMKBMNXUQB-UHFFFAOYSA-N 0 0 225.204 1.028 10 30 BDEERN Cc1cc2c(c(N)c1C)C(=O)C=CC2=O ZINC000075601822 178282850 /nfs/dbraw/zinc/28/28/50/178282850.db2.gz KLLMGEFNGBKDJU-UHFFFAOYSA-N 0 0 201.225 1.821 10 30 BDEERN Cc1ccc(C#N)cc1N[C@@H]1COC[C@H]1O ZINC000050430139 178367877 /nfs/dbraw/zinc/36/78/77/178367877.db2.gz CCLGTZULAWTGGM-VXGBXAGGSA-N 0 0 218.256 1.038 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]12CCO[C@@H](C(C)C)C2 ZINC000229942573 538949384 /nfs/dbraw/zinc/94/93/84/538949384.db2.gz QGDGBZFCTNIUMJ-ADEWGFFLSA-N 0 0 228.288 1.522 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]12CC[C@H](C)OC2 ZINC000401902561 538950566 /nfs/dbraw/zinc/95/05/66/538950566.db2.gz FXEAMLHRRCRIJG-ZQARSLAVSA-N 0 0 220.652 1.062 10 30 BDEERN C#CC(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000405488727 538960000 /nfs/dbraw/zinc/96/00/00/538960000.db2.gz IYMPWZGIDHIXMN-SNVBAGLBSA-N 0 0 237.299 1.836 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCOC1 ZINC000259766612 349606103 /nfs/dbraw/zinc/60/61/03/349606103.db2.gz HQRMJKCRQHKWOA-AXFHLTTASA-N 0 0 222.288 1.221 10 30 BDEERN CC(C)(C)OC(=O)NCC(=O)C1=COCC1 ZINC000405590298 538960483 /nfs/dbraw/zinc/96/04/83/538960483.db2.gz ITILYCBBIBUOSY-UHFFFAOYSA-N 0 0 227.260 1.384 10 30 BDEERN C#CC(=O)[C@H](C)N(C(=O)OC(C)(C)C)C1CC1 ZINC000405774243 538961158 /nfs/dbraw/zinc/96/11/58/538961158.db2.gz RKSMBNAZAJKZGX-VIFPVBQESA-N 0 0 237.299 1.977 10 30 BDEERN C#CC(=O)C1(NC(=O)OC(C)(C)C)CCC1 ZINC000405597831 538960550 /nfs/dbraw/zinc/96/05/50/538960550.db2.gz UOTBWXSDKNPARS-UHFFFAOYSA-N 0 0 223.272 1.636 10 30 BDEERN C=CC(=O)C1(NC(=O)OC(C)(C)C)CC1 ZINC000405741924 538960867 /nfs/dbraw/zinc/96/08/67/538960867.db2.gz YTUSRBXGCBHQNL-UHFFFAOYSA-N 0 0 211.261 1.799 10 30 BDEERN C=CC(=O)[C@@H]1COC[C@H]1NC(=O)OC(C)(C)C ZINC000406013733 538962135 /nfs/dbraw/zinc/96/21/35/538962135.db2.gz BJVIBDIOAQVGHG-RKDXNWHRSA-N 0 0 241.287 1.281 10 30 BDEERN C#CC(=O)[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000406027648 538962136 /nfs/dbraw/zinc/96/21/36/538962136.db2.gz IAXQDARFMXZWCC-NXEZZACHSA-N 0 0 235.283 1.658 10 30 BDEERN N#Cc1cnccc1N[C@@H]1CCC[C@@H](O)C1 ZINC000309601482 342732147 /nfs/dbraw/zinc/73/21/47/342732147.db2.gz WRYZSXWNPVOEKH-GHMZBOCLSA-N 0 0 217.272 1.669 10 30 BDEERN CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC000148627377 342791729 /nfs/dbraw/zinc/79/17/29/342791729.db2.gz HTNORLYIWRZINU-SECBINFHSA-N 0 0 225.292 1.061 10 30 BDEERN CNC(=NN)c1cc(F)ccc1Br ZINC000042035329 361926830 /nfs/dbraw/zinc/92/68/30/361926830.db2.gz GWLJXUOEKROBOS-UHFFFAOYSA-N 0 0 246.083 1.428 10 30 BDEERN CNC(=NN)c1c(F)cccc1Cl ZINC000042035078 361927267 /nfs/dbraw/zinc/92/72/67/361927267.db2.gz QJBAQSOVGRPDEF-UHFFFAOYSA-N 0 0 201.632 1.319 10 30 BDEERN NN=C(NC1CC1)c1ccccc1Cl ZINC000042036738 361927629 /nfs/dbraw/zinc/92/76/29/361927629.db2.gz MLJPMMWRKFWJLG-UHFFFAOYSA-N 0 0 209.680 1.712 10 30 BDEERN CNC(=NN)c1cc(Br)ccc1F ZINC000042035066 361927774 /nfs/dbraw/zinc/92/77/74/361927774.db2.gz FWXHMAALYIHDRV-UHFFFAOYSA-N 0 0 246.083 1.428 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@@]12CCOC2 ZINC000211840306 539027194 /nfs/dbraw/zinc/02/71/94/539027194.db2.gz RKUXPPXITSRKLZ-MNOVXSKESA-N 0 0 214.261 1.278 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]12CCCOC2 ZINC000211944770 539027510 /nfs/dbraw/zinc/02/75/10/539027510.db2.gz TZSPZDVIEUCMGX-VXGBXAGGSA-N 0 0 228.288 1.668 10 30 BDEERN C=C(Cl)Cn1cc(N)cc1C(=O)OC ZINC000710576326 539028080 /nfs/dbraw/zinc/02/80/80/539028080.db2.gz BKDFBEUSVZEFEN-UHFFFAOYSA-N 0 0 214.652 1.609 10 30 BDEERN CC(C)(/C=N/O)N(O)C=C1C=CC(=O)C=C1 ZINC000013110341 342863706 /nfs/dbraw/zinc/86/37/06/342863706.db2.gz MCSUIGJFOYVFDL-XYOKQWHBSA-N 0 0 222.244 1.495 10 30 BDEERN C=C[C@@H](C)Nc1cn[nH]c(=O)c1Br ZINC000165134707 342877417 /nfs/dbraw/zinc/87/74/17/342877417.db2.gz QABCCVCPEGFDJZ-RXMQYKEDSA-N 0 0 244.092 1.519 10 30 BDEERN OCC#Cc1ccccc1OC(F)(F)F ZINC000037470441 342935646 /nfs/dbraw/zinc/93/56/46/342935646.db2.gz PPXYYJKZBRZTJT-UHFFFAOYSA-N 0 0 216.158 1.929 10 30 BDEERN COC[C@H](C)N(C)C(=O)C1(C#N)CCCC1 ZINC000044318294 398338627 /nfs/dbraw/zinc/33/86/27/398338627.db2.gz JRXYHGLDUPKFIG-JTQLQIEISA-N 0 0 224.304 1.564 10 30 BDEERN Cc1cc(=O)[nH]c(C2C(=O)CCCC2=O)n1 ZINC000020344129 342982238 /nfs/dbraw/zinc/98/22/38/342982238.db2.gz FQHPCKBWZMTDBB-UHFFFAOYSA-N 0 0 220.228 1.100 10 30 BDEERN COC(=O)COCC#Cc1ccccc1 ZINC000140042537 343069218 /nfs/dbraw/zinc/06/92/18/343069218.db2.gz TUJZOKPWPJUOCK-UHFFFAOYSA-N 0 0 204.225 1.228 10 30 BDEERN C#C[C@H](NC1=NCCO1)c1ccccc1 ZINC000068151868 343216132 /nfs/dbraw/zinc/21/61/32/343216132.db2.gz JCOXIPNAEJAANH-NSHDSACASA-N 0 0 200.241 1.337 10 30 BDEERN CCOS(=O)(=O)c1ccc(F)cc1 ZINC000034452367 343271258 /nfs/dbraw/zinc/27/12/58/343271258.db2.gz JXEAYXJUKCIYEU-UHFFFAOYSA-N 0 0 204.222 1.551 10 30 BDEERN O=C1CCC=C1I ZINC000034541719 343274643 /nfs/dbraw/zinc/27/46/43/343274643.db2.gz IMUSDFZITNOTLJ-UHFFFAOYSA-N 0 0 207.998 1.668 10 30 BDEERN Cc1ccc(O)c(CN=Nc2ncccn2)c1 ZINC000039111085 343385357 /nfs/dbraw/zinc/38/53/57/343385357.db2.gz SDUSFLUTXDNVKX-NVNXTCNLSA-N 0 0 228.255 1.937 10 30 BDEERN COC(=O)[C@H](C)N[C@H]1CCCC[C@H]1C#N ZINC000251017622 343441077 /nfs/dbraw/zinc/44/10/77/343441077.db2.gz BULWYPDPSYSJJA-GUBZILKMSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(C)CN1CCO[C@H](Cn2cccn2)C1 ZINC000105920664 136363936 /nfs/dbraw/zinc/36/39/36/136363936.db2.gz BJNSECSIVCLIKU-LBPRGKRZSA-N 0 0 221.304 1.160 10 30 BDEERN C#CCN[C@@H](C#N)c1ccccc1OC ZINC000051962797 166191159 /nfs/dbraw/zinc/19/11/59/166191159.db2.gz IAKHEFMWBIBDLN-NSHDSACASA-N 0 0 200.241 1.483 10 30 BDEERN C=C(C[C@H](O)CC)On1nnc2ccccc21 ZINC000205952513 343663480 /nfs/dbraw/zinc/66/34/80/343663480.db2.gz HLIBUULCKSVRJF-SNVBAGLBSA-N 0 0 233.271 1.535 10 30 BDEERN N/C(Cc1cc(Br)cs1)=N\O ZINC000043687016 343700553 /nfs/dbraw/zinc/70/05/53/343700553.db2.gz DPWXHVSPELFNMU-UHFFFAOYSA-N 0 0 235.106 1.800 10 30 BDEERN CC=C=CC(=O)c1ncncc1Br ZINC000306379678 343769620 /nfs/dbraw/zinc/76/96/20/343769620.db2.gz RHHOQMFEEGMLPL-UHFFFAOYSA-N 0 0 239.072 1.835 10 30 BDEERN COCc1ccc2c(c1)N(C(=O)CC#N)CC2 ZINC000409426377 343822366 /nfs/dbraw/zinc/82/23/66/343822366.db2.gz CEJHBFYOAJADFD-UHFFFAOYSA-N 0 0 230.267 1.636 10 30 BDEERN C=CCn1c2c(c(=S)[nH]c1=O)CCC2 ZINC000409431418 343823309 /nfs/dbraw/zinc/82/33/09/343823309.db2.gz QLSQRKHZAQSPDF-UHFFFAOYSA-N 0 0 208.286 1.207 10 30 BDEERN N#CCC(=O)N(C1CC1)C1CCOCC1 ZINC000409432659 343826908 /nfs/dbraw/zinc/82/69/08/343826908.db2.gz LNESCUIAHNLDMF-UHFFFAOYSA-N 0 0 208.261 1.070 10 30 BDEERN Cn1cc(CC=O)c(-c2ccncc2)n1 ZINC000409440066 343854079 /nfs/dbraw/zinc/85/40/79/343854079.db2.gz RNFADTYXNZLSEY-UHFFFAOYSA-N 0 0 201.229 1.224 10 30 BDEERN O=CCc1cn(CCF)nc1-c1cnccn1 ZINC000409440922 343854346 /nfs/dbraw/zinc/85/43/46/343854346.db2.gz VVPSZAHXYQMBDH-UHFFFAOYSA-N 0 0 234.234 1.051 10 30 BDEERN Cc1cnc(N[C@@H]2CCC[C@H]2C#N)nc1 ZINC000309209997 346990616 /nfs/dbraw/zinc/99/06/16/346990616.db2.gz SQATZAPAVLQUPM-VHSXEESVSA-N 0 0 202.261 1.889 10 30 BDEERN C[C@@](C#N)(Cc1ccccc1)N1CC(O)C1 ZINC000409437667 343848361 /nfs/dbraw/zinc/84/83/61/343848361.db2.gz ATIHWLLDSCGUSM-ZDUSSCGKSA-N 0 0 216.284 1.188 10 30 BDEERN C#CCn1cc(CO)c(-c2cccnc2)n1 ZINC000409438088 343849847 /nfs/dbraw/zinc/84/98/47/343849847.db2.gz JYQDNUYWKCGHLE-UHFFFAOYSA-N 0 0 213.240 1.071 10 30 BDEERN N#Cc1c(OC(F)(F)F)ccnc1[N+](=O)[O-] ZINC000309234459 346998668 /nfs/dbraw/zinc/99/86/68/346998668.db2.gz AIHHOLUTCZVVHD-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN N#C[C@H](c1ccccc1F)N1CC(O)C1 ZINC000409441801 343861470 /nfs/dbraw/zinc/86/14/70/343861470.db2.gz RCTHRGYCNPZFSB-LLVKDONJSA-N 0 0 206.220 1.067 10 30 BDEERN C#CCn1nc(C(F)(F)F)cc1CO ZINC000409443588 343861965 /nfs/dbraw/zinc/86/19/65/343861965.db2.gz PYGMXCXURRXOHI-UHFFFAOYSA-N 0 0 204.151 1.027 10 30 BDEERN C#CCn1nc(-c2cnccn2)cc1CC#N ZINC000409443027 343865665 /nfs/dbraw/zinc/86/56/65/343865665.db2.gz FRTRGMILJYNISG-UHFFFAOYSA-N 0 0 223.239 1.039 10 30 BDEERN COC(=O)c1cc(-c2cccs2)nn1CC#N ZINC000409443564 343867537 /nfs/dbraw/zinc/86/75/37/343867537.db2.gz PRJDOOFJCXIVLL-UHFFFAOYSA-N 0 0 247.279 1.922 10 30 BDEERN CO[C@@H]1C[C@@H](NC(=O)[C@@H](C)S)C1(C)C ZINC000234835596 344273930 /nfs/dbraw/zinc/27/39/30/344273930.db2.gz CXVOXNQGWOWWEV-BWZBUEFSSA-N 0 0 217.334 1.234 10 30 BDEERN C[C@@H]1CCCCN1C(=O)ON1C(=O)CCC1=O ZINC000145555870 344315639 /nfs/dbraw/zinc/31/56/39/344315639.db2.gz MAGCZBJARIKKBX-MRVPVSSYSA-N 0 0 240.259 1.061 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)cc1C ZINC000158057666 344331064 /nfs/dbraw/zinc/33/10/64/344331064.db2.gz CRCVCTOTMMBFMG-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)c(C)c1 ZINC000158061864 344353095 /nfs/dbraw/zinc/35/30/95/344353095.db2.gz WCZDLCGWRINZDN-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1/C(N)=N/O ZINC000061886667 344424380 /nfs/dbraw/zinc/42/43/80/344424380.db2.gz OOUWOEUEJXHCLK-SFYZADRCSA-N 0 0 243.307 1.426 10 30 BDEERN Cc1nccc(CN[C@@H]2CCCC[C@@H]2C#N)n1 ZINC000054825889 344472580 /nfs/dbraw/zinc/47/25/80/344472580.db2.gz WFUYTCCTRNFOBX-DGCLKSJQSA-N 0 0 230.315 1.957 10 30 BDEERN C[C@H](NC(=O)C(C)(C)C#N)[C@H]1CCCO1 ZINC000044351900 344539120 /nfs/dbraw/zinc/53/91/20/344539120.db2.gz WTCUQWFCXNKAEK-DTWKUNHWSA-N 0 0 210.277 1.220 10 30 BDEERN COC(=O)c1cc(CC#N)cc(CC#N)c1 ZINC000044369043 344540082 /nfs/dbraw/zinc/54/00/82/344540082.db2.gz XCLVFUZGTQMXJV-UHFFFAOYSA-N 0 0 214.224 1.605 10 30 BDEERN C#C[C@@H](NN)c1sccc1Br ZINC000158114221 344546612 /nfs/dbraw/zinc/54/66/12/344546612.db2.gz MDHVSXHEJBAHLH-ZCFIWIBFSA-N 0 0 231.118 1.648 10 30 BDEERN N#Cc1c(OC(F)(F)F)ccnc1CN ZINC000238611429 344676946 /nfs/dbraw/zinc/67/69/46/344676946.db2.gz AMRAINOTGIEAHE-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN Cc1nccc(C(=O)N[C@@H]2CCC[C@H]2C#N)n1 ZINC000260047284 344704610 /nfs/dbraw/zinc/70/46/10/344704610.db2.gz WUWYZQYUNFLDKO-VHSXEESVSA-N 0 0 230.271 1.207 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1cscn1 ZINC000260149400 344712277 /nfs/dbraw/zinc/71/22/77/344712277.db2.gz SOTJYLKCAOBNQV-SCZZXKLOSA-N 0 0 235.312 1.494 10 30 BDEERN C#C[C@@H](C)Oc1ncnc(N)c1Br ZINC000235240368 344853537 /nfs/dbraw/zinc/85/35/37/344853537.db2.gz HNSFHHDZFDDOQF-RXMQYKEDSA-N 0 0 242.076 1.222 10 30 BDEERN Cn1ncnc1CNc1c(F)cc(C#N)cc1F ZINC000078677614 344896206 /nfs/dbraw/zinc/89/62/06/344896206.db2.gz HHTALYFRBWKFPR-UHFFFAOYSA-N 0 0 249.224 1.577 10 30 BDEERN Cn1ncnc1CNc1ccc(Cl)cc1C#N ZINC000078677490 344896479 /nfs/dbraw/zinc/89/64/79/344896479.db2.gz BQBXZXHAKQNNDV-UHFFFAOYSA-N 0 0 247.689 1.952 10 30 BDEERN C[C@H](S)C(=O)N1CC[C@@H](C)[C@@H](C)C1 ZINC000235549853 344938226 /nfs/dbraw/zinc/93/82/26/344938226.db2.gz IQEBPAQIPWUHAH-VGMNWLOBSA-N 0 0 201.335 1.809 10 30 BDEERN C=C(Br)CNC(=O)[C@H](C)S ZINC000235553193 344938389 /nfs/dbraw/zinc/93/83/89/344938389.db2.gz PMUFBLUYRONKEW-YFKPBYRVSA-N 0 0 224.123 1.330 10 30 BDEERN Cc1ccc(CNC(=O)[C@H](C)S)cn1 ZINC000235557760 344941250 /nfs/dbraw/zinc/94/12/50/344941250.db2.gz AAMHQAZPHODCEY-QMMMGPOBSA-N 0 0 210.302 1.325 10 30 BDEERN C[C@H](S)C(=O)NCc1cccc(F)c1 ZINC000235558057 344941354 /nfs/dbraw/zinc/94/13/54/344941354.db2.gz UHJCZVQGUKWAOC-ZETCQYMHSA-N 0 0 213.277 1.760 10 30 BDEERN C[C@H]1CCCN1c1snc(N)c1C#N ZINC000235584061 344948407 /nfs/dbraw/zinc/94/84/07/344948407.db2.gz RDGZQGLCDMINOM-LURJTMIESA-N 0 0 208.290 1.586 10 30 BDEERN N#C[C@@]1(NCC(F)(F)F)CCCSC1 ZINC000061590463 344978892 /nfs/dbraw/zinc/97/88/92/344978892.db2.gz LJWWPCAUBBWTED-ZETCQYMHSA-N 0 0 224.251 1.928 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCOC[C@H]2C ZINC000301048751 537883354 /nfs/dbraw/zinc/88/33/54/537883354.db2.gz ZGKFXJSJRHJWPJ-USWWRNFRSA-N 0 0 228.288 1.524 10 30 BDEERN N#Cc1cnc(CO)cc1OC(F)(F)F ZINC000238724563 344990717 /nfs/dbraw/zinc/99/07/17/344990717.db2.gz YZYOPBKLMCGVCW-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN COc1c(Br)nccc1C#N ZINC000238342687 345028090 /nfs/dbraw/zinc/02/80/90/345028090.db2.gz CXXZPBVNFPQLRH-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)nc1C=O ZINC000238533433 345071093 /nfs/dbraw/zinc/07/10/93/345071093.db2.gz TZUVBPBETBFAMS-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1ccnc(F)c1OC(F)(F)F ZINC000238599036 345087964 /nfs/dbraw/zinc/08/79/64/345087964.db2.gz IWZLWIPSGGABPM-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1N ZINC000238592080 345085330 /nfs/dbraw/zinc/08/53/30/345085330.db2.gz LRSDJIYIEPXKHW-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cncc(N)c1OC(F)(F)F ZINC000238603020 345089151 /nfs/dbraw/zinc/08/91/51/345089151.db2.gz ZTQXHPUYTPSIIP-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN Cn1cc(-c2csc(CC#N)n2)cn1 ZINC000044495410 345097603 /nfs/dbraw/zinc/09/76/03/345097603.db2.gz VJIZGBJWRPYOIU-UHFFFAOYSA-N 0 0 204.258 1.610 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cnc1N ZINC000238696047 345111746 /nfs/dbraw/zinc/11/17/46/345111746.db2.gz HWMZLAYTOXEFEC-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN Cc1cn2nc(N[C@@H]3CCC[C@H]3C#N)sc2n1 ZINC000408330094 345181465 /nfs/dbraw/zinc/18/14/65/345181465.db2.gz PMKGAPZFOACWKV-DTWKUNHWSA-N 0 0 247.327 1.625 10 30 BDEERN C[C@@H](C(=O)OCc1ccccc1)[N+](=O)[O-] ZINC000146136874 345253924 /nfs/dbraw/zinc/25/39/24/345253924.db2.gz UZGAKBKVMZGWGE-QMMMGPOBSA-N 0 0 209.201 1.395 10 30 BDEERN CC#CCNc1nc(Cl)nc(Cl)n1 ZINC000229322122 345505656 /nfs/dbraw/zinc/50/56/56/345505656.db2.gz UYVKZJFRJXNSDJ-UHFFFAOYSA-N 0 0 217.059 1.614 10 30 BDEERN CCn1ccccc1=NN=C1C=CC(=O)C=C1 ZINC000585655938 345467758 /nfs/dbraw/zinc/46/77/58/345467758.db2.gz MZOXFRGKNNCKGU-UHFFFAOYSA-N 0 0 227.267 1.460 10 30 BDEERN CC(C)(C#N)N1CC[C@H](C(=O)N2CCCC2)C1 ZINC000336347615 535000291 /nfs/dbraw/zinc/00/02/91/535000291.db2.gz OAHBEWSVPDSPEC-NSHDSACASA-N 0 0 235.331 1.233 10 30 BDEERN CCN(CCC#N)C(=O)C1C[C@H](C)O[C@@H](C)C1 ZINC000094036714 345669177 /nfs/dbraw/zinc/66/91/77/345669177.db2.gz VPGAYUBFJWYJJK-QWRGUYRKSA-N 0 0 238.331 1.952 10 30 BDEERN CCOP(=O)(C/C=N/N(C)C)OCC ZINC000034343091 345821557 /nfs/dbraw/zinc/82/15/57/345821557.db2.gz QIEZMFVEIQIQPO-VQHVLOKHSA-N 0 0 222.225 1.800 10 30 BDEERN CC#CCCNC(=O)c1cnccc1Cl ZINC000164585123 345785301 /nfs/dbraw/zinc/78/53/01/345785301.db2.gz MHQAMUBVHZCVGU-UHFFFAOYSA-N 0 0 222.675 1.878 10 30 BDEERN c1cc(C[C@H]2CO2)c2c(c1)OCCCO2 ZINC000306198424 537912420 /nfs/dbraw/zinc/91/24/20/537912420.db2.gz PNVMJWDNRDKGJB-JTQLQIEISA-N 0 0 206.241 1.789 10 30 BDEERN O=[N+]([O-])c1ccc(COC[C@H]2CO2)cc1 ZINC000141910071 345858717 /nfs/dbraw/zinc/85/87/17/345858717.db2.gz XKYTZUKTGVULQP-JTQLQIEISA-N 0 0 209.201 1.510 10 30 BDEERN Cc1ccnn1C[C@@H](C#N)C(F)(F)F ZINC000235787851 345870522 /nfs/dbraw/zinc/87/05/22/345870522.db2.gz ZIFZVNWALZLIBG-SSDOTTSWSA-N 0 0 203.167 1.894 10 30 BDEERN COC(=O)C(C#N)=NNc1cccc(F)c1 ZINC000033960825 345956970 /nfs/dbraw/zinc/95/69/70/345956970.db2.gz JVACGISVVNJNBO-ZROIWOOFSA-N 0 0 221.191 1.290 10 30 BDEERN OC[C@H](CC[C@@H]1CO1)COc1ccc(F)cc1 ZINC000145987501 345947882 /nfs/dbraw/zinc/94/78/82/345947882.db2.gz JFFODZPOCQTQPG-GXFFZTMASA-N 0 0 240.274 1.992 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1C=O ZINC000075824225 537928295 /nfs/dbraw/zinc/92/82/95/537928295.db2.gz PABLOPMZCFQFHB-JGVFFNPUSA-N 0 0 217.240 1.533 10 30 BDEERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061889797 346174138 /nfs/dbraw/zinc/17/41/38/346174138.db2.gz FTQCAQIRBYMOEA-DTWKUNHWSA-N 0 0 216.306 1.006 10 30 BDEERN C=C(Br)CNC(=O)N(C)C ZINC000136272026 346182228 /nfs/dbraw/zinc/18/22/28/346182228.db2.gz KAHWCHWBPRFSNU-UHFFFAOYSA-N 0 0 207.071 1.166 10 30 BDEERN C=C(Br)CNc1ccnc(N)n1 ZINC000236366153 346232926 /nfs/dbraw/zinc/23/29/26/346232926.db2.gz PSLIKJQHEYAXMJ-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN Cc1nnc([C@H](C)N[C@H]2CCC[C@@H]2C#N)o1 ZINC000393813835 259390934 /nfs/dbraw/zinc/39/09/34/259390934.db2.gz TYGSEPHXNIEGNA-SFGNSQDASA-N 0 0 220.276 1.721 10 30 BDEERN C=CCc1ccccc1OC[C@@H](O)CO ZINC000003643520 346578158 /nfs/dbraw/zinc/57/81/58/346578158.db2.gz NRIXNDFJJSOBCR-NSHDSACASA-N 0 0 208.257 1.147 10 30 BDEERN C[C@H](C#N)N(C)C(=O)[C@@]1(C)CCCS1 ZINC000164657780 346614872 /nfs/dbraw/zinc/61/48/72/346614872.db2.gz OVWZMDUSLXVQMT-PSASIEDQSA-N 0 0 212.318 1.643 10 30 BDEERN O=C[C@@H]1CCCCN1c1ncc(Cl)cn1 ZINC000168105563 346726016 /nfs/dbraw/zinc/72/60/16/346726016.db2.gz BCPHBFDXKANXHQ-VIFPVBQESA-N 0 0 225.679 1.688 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000019835962 187370698 /nfs/dbraw/zinc/37/06/98/187370698.db2.gz JMMJHVXGAMAIAT-JTQLQIEISA-N 0 0 237.211 1.357 10 30 BDEERN C[C@H](C#N)C(=O)N[C@H](C)COCc1ccccc1 ZINC000345617061 365902569 /nfs/dbraw/zinc/90/25/69/365902569.db2.gz YGXAXOCDRPFBDR-VXGBXAGGSA-N 0 0 246.310 1.868 10 30 BDEERN Cc1ccccc1CN(C)C(=O)C/C(N)=N/O ZINC000042436161 179268201 /nfs/dbraw/zinc/26/82/01/179268201.db2.gz YAHRBMGLNCOQRY-UHFFFAOYSA-N 0 0 235.287 1.090 10 30 BDEERN N#Cc1cncc(N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000591990164 347720959 /nfs/dbraw/zinc/72/09/59/347720959.db2.gz FIEHYPIZCVWOHV-JMJZKYOTSA-N 0 0 214.272 1.949 10 30 BDEERN CCC[C@H](O)C[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000253011326 347870414 /nfs/dbraw/zinc/87/04/14/347870414.db2.gz CIIPMDOWIZICCM-SDDRHHMPSA-N 0 0 210.321 1.819 10 30 BDEERN CCCSC1CC(OS(C)(=O)=O)C1 ZINC000616570100 347906108 /nfs/dbraw/zinc/90/61/08/347906108.db2.gz BWFGXVMHZMNSMU-UHFFFAOYSA-N 0 0 224.347 1.637 10 30 BDEERN C#CCC(C/C=C/C)(C(=O)OC)C(=O)OC ZINC000196704271 347995693 /nfs/dbraw/zinc/99/56/93/347995693.db2.gz HTKRUPXFFIAGGB-FNORWQNLSA-N 0 0 224.256 1.308 10 30 BDEERN Cc1nc(C#Cc2ccnc(C)c2)cn1C ZINC000038302101 348103429 /nfs/dbraw/zinc/10/34/29/348103429.db2.gz HKOHLJQHUXPSPK-UHFFFAOYSA-N 0 0 211.268 1.832 10 30 BDEERN N#Cc1cc(Cl)ccc1N1CCOCC1=O ZINC000725244880 538000160 /nfs/dbraw/zinc/00/01/60/538000160.db2.gz AXMOOYCIIGFNLQ-UHFFFAOYSA-N 0 0 236.658 1.575 10 30 BDEERN C=CCCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177531923 187391080 /nfs/dbraw/zinc/39/10/80/187391080.db2.gz OXWNTRFDDJCOHW-JTQLQIEISA-N 0 0 234.303 1.586 10 30 BDEERN C=CCCCC(=O)N1CCCC[C@H]1C(=O)OC ZINC000177757298 187391089 /nfs/dbraw/zinc/39/10/89/187391089.db2.gz QBOWAYPXFJIJGW-NSHDSACASA-N 0 0 239.315 1.897 10 30 BDEERN N#CCN(CC#N)c1nsnc1Cl ZINC000037371953 348355093 /nfs/dbraw/zinc/35/50/93/348355093.db2.gz DQFOFGAXPHAHEX-UHFFFAOYSA-N 0 0 213.653 1.045 10 30 BDEERN CC(=O)c1ccc(O)c(C[C@@H]2CO2)c1O ZINC000196502819 187396200 /nfs/dbraw/zinc/39/62/00/187396200.db2.gz FNMIQHJPRWVBCW-SSDOTTSWSA-N 0 0 208.213 1.242 10 30 BDEERN N#Cc1cnnc(N2C[C@@H]3CCC[C@H]32)c1 ZINC000596133218 348447171 /nfs/dbraw/zinc/44/71/71/348447171.db2.gz FKXXXFVYIPUPIH-VHSXEESVSA-N 0 0 200.245 1.337 10 30 BDEERN CCC/C=N/OC(O)(O)C(CC)CC ZINC000584657955 490178552 /nfs/dbraw/zinc/17/85/52/490178552.db2.gz UYRQURGXISNHEN-DHZHZOJOSA-N 0 0 203.282 1.864 10 30 BDEERN C[C@H](C#N)NC(=O)C1CCC2(CC2)CC1 ZINC000596967893 348636317 /nfs/dbraw/zinc/63/63/17/348636317.db2.gz KFHBTPQMTUYKKT-SECBINFHSA-N 0 0 206.289 1.985 10 30 BDEERN C=CC[C@H](C)n1nc(N)nc1Br ZINC000725249400 538019811 /nfs/dbraw/zinc/01/98/11/538019811.db2.gz LMMJJJORKVMVJO-YFKPBYRVSA-N 0 0 231.097 1.760 10 30 BDEERN N#CCSc1[nH]c(=O)nc2c1CCCC2 ZINC000004317101 187411407 /nfs/dbraw/zinc/41/14/07/187411407.db2.gz BKLJPVPECIJPCG-UHFFFAOYSA-N 0 0 221.285 1.264 10 30 BDEERN CC(C)COCc1ccc(/C(N)=N/O)cc1 ZINC000019514132 187417517 /nfs/dbraw/zinc/41/75/17/187417517.db2.gz MXGBUVINQFVZOE-UHFFFAOYSA-N 0 0 222.288 1.954 10 30 BDEERN COc1ccc([C@H](C#N)NC2CC2)cc1O ZINC000036924863 187422677 /nfs/dbraw/zinc/42/26/77/187422677.db2.gz TVCHRWSVCPCVKL-JTQLQIEISA-N 0 0 218.256 1.717 10 30 BDEERN N#CCCNC(=O)c1cc(F)ccc1N ZINC000036667406 187413419 /nfs/dbraw/zinc/41/34/19/187413419.db2.gz OFOLDCCKNKBUDN-UHFFFAOYSA-N 0 0 207.208 1.051 10 30 BDEERN CC(C)(Br)C(=O)Nc1nc[nH]n1 ZINC000041676152 187429134 /nfs/dbraw/zinc/42/91/34/187429134.db2.gz VXMCUPABFOHFCP-UHFFFAOYSA-N 0 0 233.069 1.566 10 30 BDEERN CCOC(=O)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000616578006 349123907 /nfs/dbraw/zinc/12/39/07/349123907.db2.gz HYXHVRVQLQDQNB-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN CCCn1cc(-c2cc(CS)no2)nn1 ZINC000725252144 538031673 /nfs/dbraw/zinc/03/16/73/538031673.db2.gz FWOWKNKWFVJVIS-UHFFFAOYSA-N 0 0 224.289 1.773 10 30 BDEERN CC(=O)C(=NNc1ccc(O)cc1)C(C)=O ZINC000059449521 349214758 /nfs/dbraw/zinc/21/47/58/349214758.db2.gz JKILBTLNMKELFW-UHFFFAOYSA-N 0 0 220.228 1.338 10 30 BDEERN C=C(Br)C[N@H+]1CCCC[C@H](CO)C1 ZINC000307626299 349371832 /nfs/dbraw/zinc/37/18/32/349371832.db2.gz UINSNYJVZLJCQP-JTQLQIEISA-N 0 0 248.164 1.989 10 30 BDEERN CCC(=O)OS(=O)(=O)c1ccccc1 ZINC000039651324 350116934 /nfs/dbraw/zinc/11/69/34/350116934.db2.gz QQNSCZJQFSEOSN-UHFFFAOYSA-N 0 0 214.242 1.329 10 30 BDEERN N#Cc1ccnc(-c2nsc(N)n2)c1 ZINC000067173912 187440482 /nfs/dbraw/zinc/44/04/82/187440482.db2.gz ZCLOJNUQTGPQHV-UHFFFAOYSA-N 0 0 203.230 1.054 10 30 BDEERN Cc1ncc(N)cc1C(=O)N(C)[C@H](C)CC#N ZINC000063084945 180164368 /nfs/dbraw/zinc/16/43/68/180164368.db2.gz DEBDSZVQCWELDV-MRVPVSSYSA-N 0 0 232.287 1.346 10 30 BDEERN O=C(NC[C@@H]1CO1)OCc1ccccc1 ZINC000072266220 350199756 /nfs/dbraw/zinc/19/97/56/350199756.db2.gz BKRMSRFJLDEBMT-SNVBAGLBSA-N 0 0 207.229 1.312 10 30 BDEERN COCCN(CC#N)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000316540253 350218401 /nfs/dbraw/zinc/21/84/01/350218401.db2.gz BLUVVWIMYBZORI-JGPRNRPPSA-N 0 0 222.288 1.031 10 30 BDEERN COC(=O)c1csc(C(C)(C)C#N)n1 ZINC000150332137 350204835 /nfs/dbraw/zinc/20/48/35/350204835.db2.gz UHWUZBALUCVGJZ-UHFFFAOYSA-N 0 0 210.258 1.731 10 30 BDEERN N[NH+]=C(N)SCc1ccc(F)c(F)c1 ZINC000128794352 350206785 /nfs/dbraw/zinc/20/67/85/350206785.db2.gz WLHDNFJKJGLMAV-UHFFFAOYSA-N 0 0 217.244 1.386 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCO[C@](C)(CC)C2 ZINC000004833200 538077064 /nfs/dbraw/zinc/07/70/64/538077064.db2.gz AIUHSRWMLZCVNZ-WCQGTBRESA-N 0 0 228.288 1.666 10 30 BDEERN Cc1nccn1Cc1cccc(C#CCCO)c1 ZINC000049619083 180267717 /nfs/dbraw/zinc/26/77/17/180267717.db2.gz SDXVDZOWKYNEIH-UHFFFAOYSA-N 0 0 240.306 1.974 10 30 BDEERN Cc1ncsc1CCOCC/C(N)=N/O ZINC000019473439 180311632 /nfs/dbraw/zinc/31/16/32/180311632.db2.gz LDIIJBPNGNTQIL-UHFFFAOYSA-N 0 0 229.305 1.147 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NC(C)C ZINC000035611623 180346302 /nfs/dbraw/zinc/34/63/02/180346302.db2.gz JGQJDKAPIYMTMS-SNVBAGLBSA-N 0 0 206.293 1.600 10 30 BDEERN Cc1nn(C)c(N[C@@H](C)[C@H]2CCCO2)c1C#N ZINC000111727851 180358695 /nfs/dbraw/zinc/35/86/95/180358695.db2.gz MAQOINIJTHOCAP-GXSJLCMTSA-N 0 0 234.303 1.580 10 30 BDEERN Cc1nn(C)c(NCCCn2ccnc2)c1C#N ZINC000104316376 180358899 /nfs/dbraw/zinc/35/88/99/180358899.db2.gz GRHFZYLDTBRBMH-UHFFFAOYSA-N 0 0 244.302 1.299 10 30 BDEERN Cc1nn(C)c(Sc2cnn(C)c2)c1C#N ZINC000104306463 180361999 /nfs/dbraw/zinc/36/19/99/180361999.db2.gz IWBAEFSBAFEGPA-UHFFFAOYSA-N 0 0 233.300 1.485 10 30 BDEERN C#CCn1nc2c(c1C(=O)OC)CCCC2 ZINC000409436828 350479842 /nfs/dbraw/zinc/47/98/42/350479842.db2.gz BEYHBGXJIMLGOE-UHFFFAOYSA-N 0 0 218.256 1.182 10 30 BDEERN Cc1nn(CC[C@@](C)(N)C#N)c(C)c1C ZINC000045207103 180388459 /nfs/dbraw/zinc/38/84/59/180388459.db2.gz YHSISQNXBOHHPU-LLVKDONJSA-N 0 0 206.293 1.439 10 30 BDEERN Cc1nn(CC[C@](C)(N)C#N)c(C)c1Cl ZINC000050587980 180389307 /nfs/dbraw/zinc/38/93/07/180389307.db2.gz YXELKLLFJFHNGP-JTQLQIEISA-N 0 0 226.711 1.784 10 30 BDEERN Cc1nn(C[C@H](O)C(C)(C)C)c(=O)c(C#N)c1C ZINC000287632486 180390388 /nfs/dbraw/zinc/39/03/88/180390388.db2.gz VIEKCVODDLNTJM-NSHDSACASA-N 0 0 249.314 1.139 10 30 BDEERN CC(=O)c1cccc(C#CC(C)(C)O)n1 ZINC000021995311 259414914 /nfs/dbraw/zinc/41/49/14/259414914.db2.gz JGFUUNKQIDFOQC-UHFFFAOYSA-N 0 0 203.241 1.407 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@@H]2C#N)nc1 ZINC000390821746 259416387 /nfs/dbraw/zinc/41/63/87/259416387.db2.gz ZLDWKBYXQPWHHZ-MNOVXSKESA-N 0 0 212.256 1.479 10 30 BDEERN CC[N@@H+]1CC[C@@H](NC(=O)C2(C#N)CCCC2)C1 ZINC000334579764 350699545 /nfs/dbraw/zinc/69/95/45/350699545.db2.gz OTLCLPPTOUYUBG-LLVKDONJSA-N 0 0 235.331 1.281 10 30 BDEERN CC1CC(C#N)(C(=O)NC[C@H]2CCC[C@H]2O)C1 ZINC000122335006 362979315 /nfs/dbraw/zinc/97/93/15/362979315.db2.gz JTMAZEQVHKLIKO-QRVCZOOMSA-N 0 0 236.315 1.203 10 30 BDEERN C=C[C@@H](N[C@H](CO)c1ccccc1)C(=O)OC ZINC000304229275 350763787 /nfs/dbraw/zinc/76/37/87/350763787.db2.gz RBTIRONNGBHLAY-VXGBXAGGSA-N 0 0 235.283 1.037 10 30 BDEERN COc1ccc([N+](=O)[O-])c(C#N)c1OC ZINC000136947369 350804844 /nfs/dbraw/zinc/80/48/44/350804844.db2.gz CKMXQEAZZSQTIL-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN CCS(=O)(=O)c1ccccc1CC#N ZINC000063046455 350813477 /nfs/dbraw/zinc/81/34/77/350813477.db2.gz YCMGWCFVWXMFCL-UHFFFAOYSA-N 0 0 209.270 1.546 10 30 BDEERN Cn1c(Cl)cnc1[C@H]1CC[C@@](C)(C=O)O1 ZINC000306731174 350899595 /nfs/dbraw/zinc/89/95/95/350899595.db2.gz QMQHBXIQGBMLFD-XCBNKYQSSA-N 0 0 228.679 1.883 10 30 BDEERN Cn1c(Cl)cnc1[C@@H]1CC[C@](C)(C=O)O1 ZINC000306731172 350899615 /nfs/dbraw/zinc/89/96/15/350899615.db2.gz QMQHBXIQGBMLFD-OIBJUYFYSA-N 0 0 228.679 1.883 10 30 BDEERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C(=O)C1=CCCO1 ZINC000252924775 350917248 /nfs/dbraw/zinc/91/72/48/350917248.db2.gz LRANHVHMXPMKBQ-CKEKPRIKSA-N 0 0 210.273 1.919 10 30 BDEERN C#C[C@H]([NH3+])c1coc(Br)c1 ZINC000306748716 350934770 /nfs/dbraw/zinc/93/47/70/350934770.db2.gz CTRWLJJBYVINIJ-LURJTMIESA-N 0 0 200.035 1.675 10 30 BDEERN N#CC1CCN(C(=O)C#CBr)CC1 ZINC000306713891 350873926 /nfs/dbraw/zinc/87/39/26/350873926.db2.gz PXQJCTRCAJFDSW-UHFFFAOYSA-N 0 0 241.088 1.104 10 30 BDEERN N#Cc1ccccc1[C@@H]1CCCN(C(N)=O)C1 ZINC000616620970 350949082 /nfs/dbraw/zinc/94/90/82/350949082.db2.gz XLQDXQQRZNSFBT-LLVKDONJSA-N 0 0 229.283 1.816 10 30 BDEERN Cc1sc(C(=O)N(CC#N)CC#N)cc1N ZINC000040295862 180556491 /nfs/dbraw/zinc/55/64/91/180556491.db2.gz BBRZRHOIEVQNBB-UHFFFAOYSA-N 0 0 234.284 1.128 10 30 BDEERN N#Cc1cccc([C@H]2COCCN2C(N)=O)c1 ZINC000616641443 351148514 /nfs/dbraw/zinc/14/85/14/351148514.db2.gz IRNXVQMSVAFQLB-LLVKDONJSA-N 0 0 231.255 1.010 10 30 BDEERN CN(O)C(=O)c1cc(Br)ccc1N ZINC000306847450 351158738 /nfs/dbraw/zinc/15/87/38/351158738.db2.gz JYFXVODDATUQHK-UHFFFAOYSA-N 0 0 245.076 1.493 10 30 BDEERN N#Cc1ccc([C@@H]2CN(C(N)=O)CCCO2)cc1 ZINC000616650700 351185289 /nfs/dbraw/zinc/18/52/89/351185289.db2.gz IWIRZDZXXDNVGK-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN C[C@H](CC#N)N(C)c1nc(Cl)nc(Cl)n1 ZINC000063097708 351140391 /nfs/dbraw/zinc/14/03/91/351140391.db2.gz ZUKJTKBLRYOIHU-RXMQYKEDSA-N 0 0 246.101 1.917 10 30 BDEERN Cc1cc([N+](=O)[O-])c(C#N)cc1CC#N ZINC000379890063 351247554 /nfs/dbraw/zinc/24/75/54/351247554.db2.gz ZWSBXMNPHBFKHS-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN CC(=O)N1CCOC[C@H](c2ccc(C#N)cc2)C1 ZINC000616663612 351216256 /nfs/dbraw/zinc/21/62/56/351216256.db2.gz LMXFSJMRSPAEJQ-CQSZACIVSA-N 0 0 244.294 1.521 10 30 BDEERN CC1(C)C[C@H]1NC(=O)C#CBr ZINC000306959630 351381170 /nfs/dbraw/zinc/38/11/70/351381170.db2.gz YAYPOEUSUFROBM-ZCFIWIBFSA-N 0 0 216.078 1.257 10 30 BDEERN C[C@@H]1CCSCCN1C(=O)CS ZINC000307077384 351465584 /nfs/dbraw/zinc/46/55/84/351465584.db2.gz MDERRQJSVIXVKO-SSDOTTSWSA-N 0 0 205.348 1.270 10 30 BDEERN C#C[C@](C)(CC)NC(=O)C#CBr ZINC000307032857 351432766 /nfs/dbraw/zinc/43/27/66/351432766.db2.gz LFWHKUBLAGDQHG-SECBINFHSA-N 0 0 228.089 1.260 10 30 BDEERN N#CCc1ccc(C(F)(F)F)c(=O)[nH]1 ZINC000307031929 351433137 /nfs/dbraw/zinc/43/31/37/351433137.db2.gz QYVFOHOKYGZYLF-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCc1ccno1 ZINC000231894601 351441802 /nfs/dbraw/zinc/44/18/02/351441802.db2.gz YVUVVLVAEZSPBZ-ONGXEEELSA-N 0 0 205.261 1.847 10 30 BDEERN CC(C)(CO)Sc1nnccc1C#N ZINC000307063465 351460924 /nfs/dbraw/zinc/46/09/24/351460924.db2.gz OOHDVTVHFVIFNL-UHFFFAOYSA-N 0 0 209.274 1.211 10 30 BDEERN C#CC(=O)Nc1cnc(Br)c(C)c1 ZINC000228840470 351420490 /nfs/dbraw/zinc/42/04/90/351420490.db2.gz ZSRQSCAJLDXAGK-UHFFFAOYSA-N 0 0 239.072 1.724 10 30 BDEERN CC[C@@H]1C[C@H]1NC(=O)C#CBr ZINC000307017185 351422797 /nfs/dbraw/zinc/42/27/97/351422797.db2.gz PQSVJEATINDHRL-RNFRBKRXSA-N 0 0 216.078 1.257 10 30 BDEERN CNC(=S)N/N=C/c1ccc(Cl)o1 ZINC000307154802 351505096 /nfs/dbraw/zinc/50/50/96/351505096.db2.gz LHMRHGHNKMUQHN-ONNFQVAWSA-N 0 0 217.681 1.361 10 30 BDEERN C[C@@H](NC(=O)C#CBr)C(C)(F)F ZINC000307121564 351489784 /nfs/dbraw/zinc/48/97/84/351489784.db2.gz UUBWIUBSTQNIHN-RXMQYKEDSA-N 0 0 240.047 1.502 10 30 BDEERN Cn1c(=O)oc2ccc(CCS)cc21 ZINC000077303308 180613062 /nfs/dbraw/zinc/61/30/62/180613062.db2.gz POPLGGXNWNICKP-UHFFFAOYSA-N 0 0 209.270 1.604 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)C#CBr)[C@H](C)O1 ZINC000307253123 351784186 /nfs/dbraw/zinc/78/41/86/351784186.db2.gz UPRDMQRSUNVJOZ-GJMOJQLCSA-N 0 0 246.104 1.024 10 30 BDEERN C=CCn1c2ccccc2nc(C)c1=O ZINC000064543232 187536415 /nfs/dbraw/zinc/53/64/15/187536415.db2.gz ORZUHMNLRSGEFM-UHFFFAOYSA-N 0 0 200.241 1.891 10 30 BDEERN COc1cc(C#N)ccc1CNC(C)=O ZINC000725269484 538101821 /nfs/dbraw/zinc/10/18/21/538101821.db2.gz UQDMCEQSPFYCPB-UHFFFAOYSA-N 0 0 204.229 1.203 10 30 BDEERN COc1ccc(C(=O)C2=COCC2)cn1 ZINC000307352104 352259066 /nfs/dbraw/zinc/25/90/66/352259066.db2.gz AYZIYWWDLRWBRR-UHFFFAOYSA-N 0 0 205.213 1.577 10 30 BDEERN Cn1ccc(NC(=O)c2cc(F)cc(C#N)c2)n1 ZINC000058631382 180711651 /nfs/dbraw/zinc/71/16/51/180711651.db2.gz DZMCSVURBZDZCC-UHFFFAOYSA-N 0 0 244.229 1.683 10 30 BDEERN CC(C)(C)n1nnc2c1CC[C@@H](C#N)C2 ZINC000498036394 352570063 /nfs/dbraw/zinc/57/00/63/352570063.db2.gz GLPWJHRKGAGEHU-MRVPVSSYSA-N 0 0 204.277 1.662 10 30 BDEERN O=C(C#CBr)N[C@H]1CC[C@@H](F)C1 ZINC000307539424 352643419 /nfs/dbraw/zinc/64/34/19/352643419.db2.gz QFTFAQCHYHGNAN-RQJHMYQMSA-N 0 0 234.068 1.349 10 30 BDEERN C[C@H]1CCC[C@H]1NC(=O)C#CBr ZINC000307630061 352711823 /nfs/dbraw/zinc/71/18/23/352711823.db2.gz XYYNSFVUGAAACK-JGVFFNPUSA-N 0 0 230.105 1.647 10 30 BDEERN C=CCNC(=O)CCc1ccc(OC)c(N)c1 ZINC000033465165 166364525 /nfs/dbraw/zinc/36/45/25/166364525.db2.gz QJGWNFHQMYCYFV-UHFFFAOYSA-N 0 0 234.299 1.512 10 30 BDEERN N/N=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000306672145 353033281 /nfs/dbraw/zinc/03/32/81/353033281.db2.gz LYHZRUBVQPLACY-ONNFQVAWSA-N 0 0 244.048 1.650 10 30 BDEERN C=C(Cl)CNC(=O)Nc1ncco1 ZINC000307710751 353105371 /nfs/dbraw/zinc/10/53/71/353105371.db2.gz QWGMWPQOZWDJNY-UHFFFAOYSA-N 0 0 201.613 1.549 10 30 BDEERN N#C[C@@]1(CCC2CC2)CCS(=O)(=O)C1 ZINC000307738234 353122400 /nfs/dbraw/zinc/12/24/00/353122400.db2.gz WIOMRAASUSFOHA-SNVBAGLBSA-N 0 0 213.302 1.505 10 30 BDEERN CC#CCNc1nnc(Br)s1 ZINC000229322955 353120487 /nfs/dbraw/zinc/12/04/87/353120487.db2.gz GXQICBWDDHOPGD-UHFFFAOYSA-N 0 0 232.106 1.736 10 30 BDEERN CC#CCNc1cc(Br)nc(C)n1 ZINC000229322467 353120563 /nfs/dbraw/zinc/12/05/63/353120563.db2.gz RPKDFKAQDHRRHK-UHFFFAOYSA-N 0 0 240.104 1.983 10 30 BDEERN C=C(C(=O)OCC)[C@@H](O)c1ccccc1C#N ZINC000019835517 188059156 /nfs/dbraw/zinc/05/91/56/188059156.db2.gz SWVKZENTWSPTLA-GFCCVEGCSA-N 0 0 231.251 1.711 10 30 BDEERN C=C(C)C(=O)OCCN1CCO[C@@]1(C)CC ZINC000031319894 188060154 /nfs/dbraw/zinc/06/01/54/188060154.db2.gz HNIDDMPZRCDQSQ-LBPRGKRZSA-N 0 0 227.304 1.564 10 30 BDEERN CC#CCNC(=O)N[C@@H]1CCOc2ccccc21 ZINC000179319277 188081200 /nfs/dbraw/zinc/08/12/00/188081200.db2.gz HEASQZPYFACETH-GFCCVEGCSA-N 0 0 244.294 1.833 10 30 BDEERN Cn1ncc(C#Cc2ccccc2)c(Cl)c1=O ZINC000038327867 188104413 /nfs/dbraw/zinc/10/44/13/188104413.db2.gz GNYAOHMKGKILQM-UHFFFAOYSA-N 0 0 244.681 1.834 10 30 BDEERN N#C[C@H](NC1CC1)c1ccc(O)c(O)c1 ZINC000036924882 188105178 /nfs/dbraw/zinc/10/51/78/188105178.db2.gz IJQGPZQWULXDKK-VIFPVBQESA-N 0 0 204.229 1.414 10 30 BDEERN CC(C)(C=O)N1C(=O)c2ccccc2C1=O ZINC000011974851 188105187 /nfs/dbraw/zinc/10/51/87/188105187.db2.gz ZBVRCGDUMGTSMC-UHFFFAOYSA-N 0 0 217.224 1.260 10 30 BDEERN Cc1cc(C)n(Cc2cccc(C#N)c2)c(=O)n1 ZINC000019431629 188108046 /nfs/dbraw/zinc/10/80/46/188108046.db2.gz NAQDRDLZISKYEV-UHFFFAOYSA-N 0 0 239.278 1.780 10 30 BDEERN N#C[C@@]1(NCC2CC2)COc2cc(O)ccc21 ZINC000037946782 188115941 /nfs/dbraw/zinc/11/59/41/188115941.db2.gz NZXCKUIWQCWRDH-CYBMUJFWSA-N 0 0 230.267 1.503 10 30 BDEERN N#CCCN(Cc1cc(N)ccc1O)C1CC1 ZINC000042530993 188120708 /nfs/dbraw/zinc/12/07/08/188120708.db2.gz SDFPRILPPAUEQB-UHFFFAOYSA-N 0 0 231.299 1.852 10 30 BDEERN CC(C)N=NC(=N)c1cncc(Cl)n1 ZINC000015229075 188105708 /nfs/dbraw/zinc/10/57/08/188105708.db2.gz NQIPYQGBSZDSNU-UHFFFAOYSA-N 0 0 211.656 1.231 10 30 BDEERN C=CCOC(=O)c1ccc2c(c1)CCN2 ZINC000089209770 188144498 /nfs/dbraw/zinc/14/44/98/188144498.db2.gz CFTWOTYNCUQNMT-UHFFFAOYSA-N 0 0 203.241 1.997 10 30 BDEERN N#CCCCCOC(=O)c1ccc(N)cc1N ZINC000049579277 188125309 /nfs/dbraw/zinc/12/53/09/188125309.db2.gz KXFJFBBNNPWJJN-UHFFFAOYSA-N 0 0 233.271 1.702 10 30 BDEERN CC(C)NC(=O)[C@H](/C(N)=N/O)c1ccccc1 ZINC000061616895 188128589 /nfs/dbraw/zinc/12/85/89/188128589.db2.gz VLWZLNJEJGMBGV-JTQLQIEISA-N 0 0 235.287 1.041 10 30 BDEERN N#Cc1ccc2cc(C(N)=O)sc2c1 ZINC000075602506 188132835 /nfs/dbraw/zinc/13/28/35/188132835.db2.gz AXSXKIRXEIKNFC-UHFFFAOYSA-N 0 0 202.238 1.872 10 30 BDEERN CCC[C@@H](C#N)C(=O)N(C)CC1CCOCC1 ZINC000104186492 188150808 /nfs/dbraw/zinc/15/08/08/188150808.db2.gz ZGRBFXGDWMFCFQ-LBPRGKRZSA-N 0 0 238.331 1.811 10 30 BDEERN C/C(=N/O)c1ccc(C)cc1OCCC(N)=O ZINC000104334384 188151406 /nfs/dbraw/zinc/15/14/06/188151406.db2.gz IGWXJGQEIMFLBH-ZROIWOOFSA-N 0 0 236.271 1.447 10 30 BDEERN C#CCOCn1cnc2ncnc(Cl)c21 ZINC000001622859 188159160 /nfs/dbraw/zinc/15/91/60/188159160.db2.gz QZMSXWGOYGLXHP-UHFFFAOYSA-N 0 0 222.635 1.087 10 30 BDEERN Cc1cc(Br)c(C#N)c(N)n1 ZINC000082372929 188173854 /nfs/dbraw/zinc/17/38/54/188173854.db2.gz MYVFBGMZDPATSJ-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN CN(C)c1cncc(OC2CC2)c1C#N ZINC000095734902 188146095 /nfs/dbraw/zinc/14/60/95/188146095.db2.gz MBTDWYMOILBXDQ-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN C#CCNCc1ncc(C)c(OC)c1C ZINC000020033518 188175786 /nfs/dbraw/zinc/17/57/86/188175786.db2.gz KKFGOKKRQGWMKR-UHFFFAOYSA-N 0 0 204.273 1.430 10 30 BDEERN SCCc1nnc([C@@H]2CCCCN2)o1 ZINC000083347549 188179813 /nfs/dbraw/zinc/17/98/13/188179813.db2.gz QVHWUKRIXVZJMQ-ZETCQYMHSA-N 0 0 213.306 1.357 10 30 BDEERN C#Cc1cccc(NCC(=O)N(C)C(C)C)c1 ZINC000055411264 188221771 /nfs/dbraw/zinc/22/17/71/188221771.db2.gz AUJONBUALKEWHP-UHFFFAOYSA-N 0 0 230.311 1.947 10 30 BDEERN C#CCNC(=O)c1cc(N)cc(Cl)c1 ZINC000165381690 353294574 /nfs/dbraw/zinc/29/45/74/353294574.db2.gz DLVQQHXSAPQGRE-UHFFFAOYSA-N 0 0 208.648 1.285 10 30 BDEERN C#C[C@@H](NC)c1ccc(Br)o1 ZINC000130151790 353340085 /nfs/dbraw/zinc/34/00/85/353340085.db2.gz KVQIVUKCWZRKRD-ZCFIWIBFSA-N 0 0 214.062 1.936 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CC[C@H](C)C1 ZINC000232781755 353417866 /nfs/dbraw/zinc/41/78/66/353417866.db2.gz GQEJNWMBQANFKQ-IUCAKERBSA-N 0 0 201.335 1.809 10 30 BDEERN C=C(Br)Cn1ccnc1C=O ZINC000060280877 353457113 /nfs/dbraw/zinc/45/71/13/353457113.db2.gz PAYTUIBUXCWTOV-UHFFFAOYSA-N 0 0 215.050 1.604 10 30 BDEERN C=CCNC(=O)N(C)[C@@H](C)c1cnn(C)c1 ZINC000182395943 353479984 /nfs/dbraw/zinc/47/99/84/353479984.db2.gz GWPHCWLSPOSYLC-VIFPVBQESA-N 0 0 222.292 1.309 10 30 BDEERN OC[C@@H](O)CSCC#Cc1ccc(F)cc1 ZINC000135310342 353539679 /nfs/dbraw/zinc/53/96/79/353539679.db2.gz BAHCBSKEILHTKZ-GFCCVEGCSA-N 0 0 240.299 1.264 10 30 BDEERN Cc1ncccc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000093655714 353496997 /nfs/dbraw/zinc/49/69/97/353496997.db2.gz BPGCQNPCGTTYRU-CMPLNLGQSA-N 0 0 229.283 1.812 10 30 BDEERN Cc1nc(C)c(C(=O)N[C@@H]2CCC[C@H]2C#N)o1 ZINC000093695694 353499097 /nfs/dbraw/zinc/49/90/97/353499097.db2.gz SYKQNOLOIWWGQE-VHSXEESVSA-N 0 0 233.271 1.714 10 30 BDEERN Cc1nc(C)c(C(=O)N[C@H]2CCC[C@@H]2C#N)o1 ZINC000093695693 353499294 /nfs/dbraw/zinc/49/92/94/353499294.db2.gz SYKQNOLOIWWGQE-ZJUUUORDSA-N 0 0 233.271 1.714 10 30 BDEERN C=CCN(CCO)c1cc(F)ccc1[N+](=O)[O-] ZINC000135911446 353587889 /nfs/dbraw/zinc/58/78/89/353587889.db2.gz RWMSJDLQCJAHEM-UHFFFAOYSA-N 0 0 240.234 1.719 10 30 BDEERN CCOC1CCN(C2=CC(=O)CC2)CC1 ZINC000160209090 353692841 /nfs/dbraw/zinc/69/28/41/353692841.db2.gz YIEFJBBPTRRCPQ-UHFFFAOYSA-N 0 0 209.289 1.734 10 30 BDEERN CN(Cc1cnn(C)c1)C1=CC(=O)CC1 ZINC000160215623 353741188 /nfs/dbraw/zinc/74/11/88/353741188.db2.gz CZFYRYNUTVXTRM-UHFFFAOYSA-N 0 0 205.261 1.099 10 30 BDEERN C#CCC(C)(C)C(=O)NCCn1cc(C)cn1 ZINC000185603723 353822632 /nfs/dbraw/zinc/82/26/32/353822632.db2.gz IWKHNPAYDZCFES-UHFFFAOYSA-N 0 0 233.315 1.357 10 30 BDEERN N#CC1(NC[C@H]2CCCO2)Cc2ccccc2C1 ZINC000037940301 181030774 /nfs/dbraw/zinc/03/07/74/181030774.db2.gz LIGFGCHYPIQUGB-CQSZACIVSA-N 0 0 242.322 1.816 10 30 BDEERN N#CN=CNc1ccc(-c2c[nH]cn2)cc1 ZINC000027214953 181026654 /nfs/dbraw/zinc/02/66/54/181026654.db2.gz AEQUIERXHBACLX-UHFFFAOYSA-N 0 0 211.228 1.998 10 30 BDEERN N#CCCN(CC(=O)N1CCCCC1)C1CC1 ZINC000042549278 181037410 /nfs/dbraw/zinc/03/74/10/181037410.db2.gz DNAJVKWWTMYUOY-UHFFFAOYSA-N 0 0 235.331 1.377 10 30 BDEERN N#CCCn1cc(Br)ccc1=O ZINC000057792388 181038963 /nfs/dbraw/zinc/03/89/63/181038963.db2.gz MJIDVKMXZXDZOD-UHFFFAOYSA-N 0 0 227.061 1.524 10 30 BDEERN N#CCN(CC#N)c1ccc(N)cc1Cl ZINC000019384685 181040719 /nfs/dbraw/zinc/04/07/19/181040719.db2.gz KDCVMQLALOMGDL-UHFFFAOYSA-N 0 0 220.663 1.776 10 30 BDEERN N#CCc1noc(COc2ccccc2)n1 ZINC000071519215 181050941 /nfs/dbraw/zinc/05/09/41/181050941.db2.gz DPCYUVRRHWZIFT-UHFFFAOYSA-N 0 0 215.212 1.715 10 30 BDEERN N#C[C@@H](N)CN1CCC2(CCCCC2)CC1 ZINC000061821629 181055487 /nfs/dbraw/zinc/05/54/87/181055487.db2.gz PGWRKEDYEBWHHR-GFCCVEGCSA-N 0 0 221.348 1.884 10 30 BDEERN N#C[C@H](N)CCN1CCOc2ccccc2C1 ZINC000063013164 181065222 /nfs/dbraw/zinc/06/52/22/181065222.db2.gz GYGCQVIEGJNKND-GFCCVEGCSA-N 0 0 231.299 1.122 10 30 BDEERN N#C[C@H](NC[C@@H]1CCCO1)c1ccc(O)cc1 ZINC000037940097 181065624 /nfs/dbraw/zinc/06/56/24/181065624.db2.gz IZPGERLUCCCGFJ-STQMWFEESA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@H](NCCO)c1ccc(C(F)(F)F)cc1 ZINC000053707819 181066222 /nfs/dbraw/zinc/06/62/22/181066222.db2.gz IXWPROOQVOWMNZ-JTQLQIEISA-N 0 0 244.216 1.852 10 30 BDEERN N#C[C@H](NC[C@H]1CCCO1)C1CCOCC1 ZINC000052178781 181066291 /nfs/dbraw/zinc/06/62/91/181066291.db2.gz HTRGQYDYYUVVFW-NEPJUHHUSA-N 0 0 224.304 1.074 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1N1CCO[C@H]2CCC[C@@H]21 ZINC000043425372 181059632 /nfs/dbraw/zinc/05/96/32/181059632.db2.gz ANEGLCRRROCVBK-CYDGBPFRSA-N 0 0 220.316 1.932 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1N1C(=O)c2cccnc2C1=O ZINC000061890033 181060012 /nfs/dbraw/zinc/06/00/12/181060012.db2.gz WJCVLEWEHKEBNI-WPRPVWTQSA-N 0 0 241.250 1.370 10 30 BDEERN N#C[C@@H]1CN1C(=O)Nc1ccc(F)cc1 ZINC000027559918 181061064 /nfs/dbraw/zinc/06/10/64/181061064.db2.gz XVZUSACPEFTLQX-UCWRFOARSA-N 0 0 205.192 1.565 10 30 BDEERN N#C[C@@H]1Cc2cccc(Cl)c2NC1=O ZINC000011983802 181061707 /nfs/dbraw/zinc/06/17/07/181061707.db2.gz POINPDKCUXGEKZ-ZETCQYMHSA-N 0 0 206.632 1.974 10 30 BDEERN N#C[C@H](C(=O)NCc1cn[nH]c1)c1ccccc1 ZINC000061615081 181063123 /nfs/dbraw/zinc/06/31/23/181063123.db2.gz PQCOQJJYURUYPW-LBPRGKRZSA-N 0 0 240.266 1.333 10 30 BDEERN N#Cc1c(-c2ccc(Cl)cc2)no[n+]1[O-] ZINC000013831313 181071907 /nfs/dbraw/zinc/07/19/07/181071907.db2.gz KYPADQUGMCCXLJ-UHFFFAOYSA-N 0 0 221.603 1.500 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cc(C2CC2)on1 ZINC000334570814 354098365 /nfs/dbraw/zinc/09/83/65/354098365.db2.gz VCRJDXZQCTTXBR-NXEZZACHSA-N 0 0 245.282 1.974 10 30 BDEERN N#C[C@H]1CCCCC[C@H]1N1CCCC[C@@H]1C(N)=O ZINC000042404918 181067382 /nfs/dbraw/zinc/06/73/82/181067382.db2.gz VMJAUKBMGHTSID-JHJVBQTASA-N 0 0 249.358 1.799 10 30 BDEERN N#C[C@H]1CC(=O)N(c2c(F)cccc2F)C1 ZINC000011894487 181067665 /nfs/dbraw/zinc/06/76/65/181067665.db2.gz MJPMYLLMBDAIQW-SSDOTTSWSA-N 0 0 222.194 1.841 10 30 BDEERN N#C[C@H]1CC(=O)N(c2cccc(F)c2)C1 ZINC000011894383 181068261 /nfs/dbraw/zinc/06/82/61/181068261.db2.gz YPCYLOIQRCWHJQ-MRVPVSSYSA-N 0 0 204.204 1.702 10 30 BDEERN N#C[C@H]1CCC[C@H]1N1C(=O)c2cccnc2C1=O ZINC000061890030 181068692 /nfs/dbraw/zinc/06/86/92/181068692.db2.gz WJCVLEWEHKEBNI-PSASIEDQSA-N 0 0 241.250 1.370 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1ccc(C(N)=O)cc1 ZINC000061892471 181068965 /nfs/dbraw/zinc/06/89/65/181068965.db2.gz IKZTZIVQCQZODR-OLZOCXBDSA-N 0 0 243.310 1.567 10 30 BDEERN C=CCNC(=O)[C@H](C)Oc1ccccc1C=O ZINC000020310728 166388981 /nfs/dbraw/zinc/38/89/81/166388981.db2.gz UMOZGDXIADBZLD-JTQLQIEISA-N 0 0 233.267 1.569 10 30 BDEERN N#Cc1cc(N)cnc1-n1ccc(C2CC2)n1 ZINC000052855610 181088960 /nfs/dbraw/zinc/08/89/60/181088960.db2.gz GKAAQWNGCZLCHS-UHFFFAOYSA-N 0 0 225.255 1.599 10 30 BDEERN N#Cc1cc(N)ccc1N1CCC[C@@H]1CO ZINC000042433980 181088994 /nfs/dbraw/zinc/08/89/94/181088994.db2.gz DKTHEWJUVXSJBQ-LLVKDONJSA-N 0 0 217.272 1.102 10 30 BDEERN N#Cc1cc(N)cnc1NCc1cccnc1 ZINC000037758917 181089582 /nfs/dbraw/zinc/08/95/82/181089582.db2.gz PZEHDPSNZKUULC-UHFFFAOYSA-N 0 0 225.255 1.543 10 30 BDEERN N#Cc1cc(N)cnc1NCC1CCC1 ZINC000037759059 181089723 /nfs/dbraw/zinc/08/97/23/181089723.db2.gz UUEIFPFOSBRVEX-UHFFFAOYSA-N 0 0 202.261 1.747 10 30 BDEERN N#Cc1ccc(C(=O)NCC[C@@H]2CCCO2)nc1 ZINC000104206654 181100271 /nfs/dbraw/zinc/10/02/71/181100271.db2.gz YVBIUCTUZGXLHB-NSHDSACASA-N 0 0 245.282 1.252 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)cc1 ZINC000075156787 181101027 /nfs/dbraw/zinc/10/10/27/181101027.db2.gz MVDDDRMEXJJFES-CHWSQXEVSA-N 0 0 244.294 1.592 10 30 BDEERN N#Cc1ccc(F)c(Cn2ccccc2=O)c1 ZINC000019478504 181114199 /nfs/dbraw/zinc/11/41/99/181114199.db2.gz FPKRAYUYFPFBLK-UHFFFAOYSA-N 0 0 228.226 1.907 10 30 BDEERN N#Cc1ccc(NC(=O)CCCCO)cc1 ZINC000049816576 181117534 /nfs/dbraw/zinc/11/75/34/181117534.db2.gz LAPQWFHSRQMSNQ-UHFFFAOYSA-N 0 0 218.256 1.659 10 30 BDEERN N#Cc1ccc(OCc2nnsc2N)cc1 ZINC000050831092 181128387 /nfs/dbraw/zinc/12/83/87/181128387.db2.gz LZPKJIMKYNOTQX-UHFFFAOYSA-N 0 0 232.268 1.571 10 30 BDEERN N#Cc1ccc(Sc2nc[nH]n2)cc1 ZINC000019867936 181130659 /nfs/dbraw/zinc/13/06/59/181130659.db2.gz VUVBBIVPPWEIAZ-UHFFFAOYSA-N 0 0 202.242 1.828 10 30 BDEERN N#Cc1ccc([C@H]2NC(=O)[C@H]3CCCCN32)s1 ZINC000176444950 181130853 /nfs/dbraw/zinc/13/08/53/181130853.db2.gz BNLLGSWOKUXCMU-KOLCDFICSA-N 0 0 247.323 1.603 10 30 BDEERN N#Cc1cccc(N2CC(n3cccn3)C2)n1 ZINC000363243504 181139408 /nfs/dbraw/zinc/13/94/08/181139408.db2.gz XEANNMCAHWZGIN-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN N#Cc1ccccc1CSC[C@@H]([NH3+])C(=O)[O-] ZINC000019513023 181146754 /nfs/dbraw/zinc/14/67/54/181146754.db2.gz MKIKCFJKZGJQPP-SNVBAGLBSA-N 0 0 236.296 1.203 10 30 BDEERN N#Cc1ccccc1NC(=O)c1ccc(N)nc1 ZINC000050698837 181147967 /nfs/dbraw/zinc/14/79/67/181147967.db2.gz HAVVIRSUAAGPTG-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1ccccc1NC(=O)c1ccc(=O)[nH]c1 ZINC000020298340 181147986 /nfs/dbraw/zinc/14/79/86/181147986.db2.gz BICFLNFFYBHLPR-UHFFFAOYSA-N 0 0 239.234 1.499 10 30 BDEERN N#Cc1nc2c(cc1Br)CC(=O)N2 ZINC000044712743 181169840 /nfs/dbraw/zinc/16/98/40/181169840.db2.gz IFBYDQJEDHOQAK-UHFFFAOYSA-N 0 0 238.044 1.210 10 30 BDEERN N#Cc1ncccc1CN1CCCOCC1 ZINC000061918493 181170289 /nfs/dbraw/zinc/17/02/89/181170289.db2.gz XKFMSVRHKSRLQW-UHFFFAOYSA-N 0 0 217.272 1.176 10 30 BDEERN N#Cc1ncccc1CSc1nnc(N)s1 ZINC000061659230 181170334 /nfs/dbraw/zinc/17/03/34/181170334.db2.gz XQGQSBPQVATHHN-UHFFFAOYSA-N 0 0 249.324 1.679 10 30 BDEERN N#Cc1ncccc1Cn1ccc([N+](=O)[O-])n1 ZINC000061664700 181170819 /nfs/dbraw/zinc/17/08/19/181170819.db2.gz UHEPHTPYRREDMV-UHFFFAOYSA-N 0 0 229.199 1.106 10 30 BDEERN N#Cc1nccnc1N1C[C@H]2CC=CC[C@@H]2C1 ZINC000301399988 181173597 /nfs/dbraw/zinc/17/35/97/181173597.db2.gz BLADAIAIMNCCHP-GHMZBOCLSA-N 0 0 226.283 1.751 10 30 BDEERN N#Cc1nccnc1N1C[C@@H]2CC=CC[C@H]2C1 ZINC000301399991 181173674 /nfs/dbraw/zinc/17/36/74/181173674.db2.gz BLADAIAIMNCCHP-QWRGUYRKSA-N 0 0 226.283 1.751 10 30 BDEERN N#Cc1nccnc1Oc1ccc(CCO)cc1 ZINC000229173084 181175304 /nfs/dbraw/zinc/17/53/04/181175304.db2.gz BFYYUEGQKKUSBX-UHFFFAOYSA-N 0 0 241.250 1.675 10 30 BDEERN N#Cc1nncc2c1cccc2[N+](=O)[O-] ZINC000098179649 181177402 /nfs/dbraw/zinc/17/74/02/181177402.db2.gz HKHJMWCFDMEHOE-UHFFFAOYSA-N 0 0 200.157 1.410 10 30 BDEERN N/C(=N\O)c1cccnc1OC1CCCCC1 ZINC000019473349 181181704 /nfs/dbraw/zinc/18/17/04/181181704.db2.gz LZFFLVWVYLCCIO-UHFFFAOYSA-N 0 0 235.287 1.888 10 30 BDEERN N/C(=N\O)c1cccnc1OCC(F)(F)F ZINC000019519183 181181727 /nfs/dbraw/zinc/18/17/27/181181727.db2.gz FSNBDVYBVBCTNA-UHFFFAOYSA-N 0 0 235.165 1.117 10 30 BDEERN N/C(CCOc1ccccc1Cl)=N\O ZINC000019515448 181182970 /nfs/dbraw/zinc/18/29/70/181182970.db2.gz ZGTSOVUSRXGIMF-UHFFFAOYSA-N 0 0 214.652 1.855 10 30 BDEERN N/C(Cc1cc(F)ccc1Br)=N\O ZINC000019405081 181183534 /nfs/dbraw/zinc/18/35/34/181183534.db2.gz VXFMUVWUQQEJEA-UHFFFAOYSA-N 0 0 247.067 1.877 10 30 BDEERN C#CCOc1ccc(CC(=O)NO)cc1Cl ZINC000005178326 355355619 /nfs/dbraw/zinc/35/56/19/355355619.db2.gz MNJRLBZACAATFN-UHFFFAOYSA-N 0 0 239.658 1.400 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)CC#N ZINC000408269928 535293412 /nfs/dbraw/zinc/29/34/12/535293412.db2.gz MPAJRFCOJYSUGK-VWYCJHECSA-N 0 0 224.304 1.466 10 30 BDEERN Cc1nnsc1CN[C@H]1CCC[C@H]1C#N ZINC000384159324 356426303 /nfs/dbraw/zinc/42/63/03/356426303.db2.gz JHWMGFZUBJTDRE-IUCAKERBSA-N 0 0 222.317 1.628 10 30 BDEERN N#CCCS(=O)(=O)N1CCC[C@@H]2CCC[C@H]21 ZINC000336261725 134141309 /nfs/dbraw/zinc/14/13/09/134141309.db2.gz LSAPFDBXZBTAOE-WDEREUQCSA-N 0 0 242.344 1.494 10 30 BDEERN CN1CCN(C(=O)C2C(C)(C)C2(C)C)C[C@H]1C#N ZINC000336363828 134144927 /nfs/dbraw/zinc/14/49/27/134144927.db2.gz RFCBDBFJIYQIOT-SNVBAGLBSA-N 0 0 249.358 1.335 10 30 BDEERN Cn1cc(CC#N)c(CN2CCCCC2)n1 ZINC000675056863 538478601 /nfs/dbraw/zinc/47/86/01/538478601.db2.gz XIJYCRBVSRYHGL-UHFFFAOYSA-N 0 0 218.304 1.472 10 30 BDEERN C[C@@H]1CCN(C(C)(C)C#N)CC[S@]1=O ZINC000336565826 134150064 /nfs/dbraw/zinc/15/00/64/134150064.db2.gz QVJILIZGGDYMEA-YMTOWFKASA-N 0 0 214.334 1.131 10 30 BDEERN C#C[C@@]1(O)CCN(c2csc(C=O)c2)C1 ZINC000675064743 538491124 /nfs/dbraw/zinc/49/11/24/538491124.db2.gz RHCPEPJYXPEANA-LLVKDONJSA-N 0 0 221.281 1.135 10 30 BDEERN Cc1cc2ncc(C#N)n2cc1[N+](=O)[O-] ZINC000675072741 538504517 /nfs/dbraw/zinc/50/45/17/538504517.db2.gz GYOAMIVIAGWOHC-UHFFFAOYSA-N 0 0 202.173 1.423 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccc(N)cc1 ZINC000675077761 538513192 /nfs/dbraw/zinc/51/31/92/538513192.db2.gz ICGYFQYUFZQEEN-UHFFFAOYSA-N 0 0 217.268 1.962 10 30 BDEERN CCOC(=O)[C@H]1O[C@]1(C)Cc1ccccc1 ZINC000084324833 538531828 /nfs/dbraw/zinc/53/18/28/538531828.db2.gz GYKBQIHYDPIGSR-DGCLKSJQSA-N 0 0 220.268 1.950 10 30 BDEERN N#Cc1cnc(C(Cl)(Cl)Cl)nc1N ZINC000220681033 538546289 /nfs/dbraw/zinc/54/62/89/538546289.db2.gz UATDGZXYFODYQD-UHFFFAOYSA-N 0 0 237.477 1.757 10 30 BDEERN COC(=O)[C@]1(C)O[C@]12CC(C)(C)OC2(C)C ZINC000086928256 538561728 /nfs/dbraw/zinc/56/17/28/538561728.db2.gz PGQLDIMCGYDWFH-RYUDHWBXSA-N 0 0 228.288 1.665 10 30 BDEERN CCOC(=O)[C@H]1O[C@@]12CC(C)(C)OC2(C)C ZINC000086928242 538561737 /nfs/dbraw/zinc/56/17/37/538561737.db2.gz GETMCDNTPFYXNM-PELKAZGASA-N 0 0 228.288 1.665 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]12CCCOC2 ZINC000086166040 538552329 /nfs/dbraw/zinc/55/23/29/538552329.db2.gz MBKYYQASYPEVIM-GHMZBOCLSA-N 0 0 214.261 1.278 10 30 BDEERN N#CCC1(Cn2cc(Cl)c(N)n2)CC1 ZINC000083854507 538525809 /nfs/dbraw/zinc/52/58/09/538525809.db2.gz YZQXGSFCHWFHHL-UHFFFAOYSA-N 0 0 210.668 1.813 10 30 BDEERN NN=C(N)c1cccc(Br)c1Cl ZINC000160423238 356962669 /nfs/dbraw/zinc/96/26/69/356962669.db2.gz AGVXNOHOQWVMGB-UHFFFAOYSA-N 0 0 248.511 1.682 10 30 BDEERN N/C(Cc1cncc(Br)c1)=N/O ZINC000160595877 357106650 /nfs/dbraw/zinc/10/66/50/357106650.db2.gz BWHQHNQGXIXVOQ-UHFFFAOYSA-N 0 0 230.065 1.133 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@H]1C[C@H]1CO1 ZINC000685948347 538890424 /nfs/dbraw/zinc/89/04/24/538890424.db2.gz JCQDCRLKRVMFPL-BDAKNGLRSA-N 0 0 213.277 1.785 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCCO[C@@H]1C ZINC000190861473 357727758 /nfs/dbraw/zinc/72/77/58/357727758.db2.gz XZOKGBQEFCRKEJ-BBBLOLIVSA-N 0 0 210.277 1.220 10 30 BDEERN C#CC[C@@H](C)NC(=O)c1cnccc1Cl ZINC000160740068 357987248 /nfs/dbraw/zinc/98/72/48/357987248.db2.gz DOBNQNOSQCBZRH-MRVPVSSYSA-N 0 0 222.675 1.877 10 30 BDEERN C[C@@](O)(C#Cc1ccccn1)C1(C#N)CC1 ZINC000584603483 358104795 /nfs/dbraw/zinc/10/47/95/358104795.db2.gz YSJVZXRJCVCZOV-GFCCVEGCSA-N 0 0 212.252 1.488 10 30 BDEERN C[C@@H](CCc1ccccc1)OS(C)(=O)=O ZINC000038857325 358201178 /nfs/dbraw/zinc/20/11/78/358201178.db2.gz XTNALCQQOWHSBI-JTQLQIEISA-N 0 0 228.313 1.984 10 30 BDEERN C#C/C(C)=C/[C@@](O)(C(=O)OC)c1ccccc1 ZINC000584595614 358253185 /nfs/dbraw/zinc/25/31/85/358253185.db2.gz RYHVMONDAQPUGD-VNDWYCCKSA-N 0 0 230.263 1.627 10 30 BDEERN COc1ccc(C(C)(C)C#N)cc1CO ZINC000584595573 358253257 /nfs/dbraw/zinc/25/32/57/358253257.db2.gz MFBJAHSPOCZHGE-UHFFFAOYSA-N 0 0 205.257 1.989 10 30 BDEERN CCOC(=O)[C@@]1([N+](=O)[O-])C=C1c1ccccc1 ZINC000584603032 358261201 /nfs/dbraw/zinc/26/12/01/358261201.db2.gz NXALDPCPTBXYNR-GFCCVEGCSA-N 0 0 233.223 1.662 10 30 BDEERN CCOC(=O)[C@]1([N+](=O)[O-])C=C1c1ccccc1 ZINC000584603037 358261284 /nfs/dbraw/zinc/26/12/84/358261284.db2.gz NXALDPCPTBXYNR-LBPRGKRZSA-N 0 0 233.223 1.662 10 30 BDEERN C[C@](O)(C#Cc1cccnc1)C1(C#N)CC1 ZINC000584603421 358262056 /nfs/dbraw/zinc/26/20/56/358262056.db2.gz VKCDIAUZNUOBPW-LBPRGKRZSA-N 0 0 212.252 1.488 10 30 BDEERN C=CCO[C@](C)(CO)CCC[C@H](C)C(=O)OC ZINC000584604919 358263761 /nfs/dbraw/zinc/26/37/61/358263761.db2.gz FZUXYRFBFSVWED-AAEUAGOBSA-N 0 0 244.331 1.919 10 30 BDEERN CC(=O)OC[C@]1(C)CC(=O)C=C(C)C1=O ZINC000584607648 358268284 /nfs/dbraw/zinc/26/82/84/358268284.db2.gz YZCGURBQXQLNDT-NSHDSACASA-N 0 0 210.229 1.044 10 30 BDEERN COc1ccc(C(=O)/C=C/CCO)cc1 ZINC000584609968 358271796 /nfs/dbraw/zinc/27/17/96/358271796.db2.gz CLKWQFNRIZSEBY-DUXPYHPUSA-N 0 0 206.241 1.817 10 30 BDEERN CC(C)(C)NC(=O)C(=O)/C=C/c1ccco1 ZINC000584610370 358273392 /nfs/dbraw/zinc/27/33/92/358273392.db2.gz GDMJEKARRPUUNM-VOTSOKGWSA-N 0 0 221.256 1.777 10 30 BDEERN N#Cc1ccc2c(ccn2[C@@H]2OC[C@H](CO)O2)c1 ZINC000584618985 358285558 /nfs/dbraw/zinc/28/55/58/358285558.db2.gz OGYRMFNCXIKHKO-WCQYABFASA-N 0 0 244.250 1.377 10 30 BDEERN Cc1ccc(C)n1-c1cc(/C=N/O)n(C)n1 ZINC000584619467 358286469 /nfs/dbraw/zinc/28/64/69/358286469.db2.gz PZQRAGIGQCSHHN-KPKJPENVSA-N 0 0 218.260 1.636 10 30 BDEERN COc1ccc(C#N)c(C[C@H](C)O)c1OC ZINC000584621262 358288629 /nfs/dbraw/zinc/28/86/29/358288629.db2.gz BDOQZQJBRKCMTI-QMMMGPOBSA-N 0 0 221.256 1.499 10 30 BDEERN COc1cc(CCC=O)ccc1OC(C)=O ZINC000584626611 358295831 /nfs/dbraw/zinc/29/58/31/358295831.db2.gz TTWBYFBXGFQXSH-UHFFFAOYSA-N 0 0 222.240 1.752 10 30 BDEERN CC(=O)C(C(C)=O)=C1O[C@@H](C)CS1 ZINC000584629785 358299010 /nfs/dbraw/zinc/29/90/10/358299010.db2.gz UTRFGDOTUZJBEM-YFKPBYRVSA-N 0 0 200.259 1.528 10 30 BDEERN CCc1cc(C(=O)NCCC#N)c(=O)[nH]c1C ZINC000584631977 358314042 /nfs/dbraw/zinc/31/40/42/358314042.db2.gz GNJNOCVAMMYMEK-UHFFFAOYSA-N 0 0 233.271 1.302 10 30 BDEERN N#Cc1c(-c2ccccc2)noc1-c1cn[nH]n1 ZINC000584631715 358314059 /nfs/dbraw/zinc/31/40/59/358314059.db2.gz NUUHCQPHXISGIH-UHFFFAOYSA-N 0 0 237.222 1.998 10 30 BDEERN C[Si](C)(C)CCOCn1nncc1CC#N ZINC000584617335 358282121 /nfs/dbraw/zinc/28/21/21/358282121.db2.gz USXBVBBLPHSZSQ-UHFFFAOYSA-N 0 0 238.367 1.656 10 30 BDEERN C[C@@H]([C@H](O)c1ccc(C#N)cc1)[N+](=O)[O-] ZINC000584635085 358319692 /nfs/dbraw/zinc/31/96/92/358319692.db2.gz PYJSGUJCBNQVBM-XVKPBYJWSA-N 0 0 206.201 1.257 10 30 BDEERN Cc1cncc(Br)c1/C=N/O ZINC000584636577 358320917 /nfs/dbraw/zinc/32/09/17/358320917.db2.gz BLDNBXWGFLWJGB-XCVCLJGOSA-N 0 0 215.050 1.961 10 30 BDEERN N#CCC1(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1 ZINC000404149536 358513819 /nfs/dbraw/zinc/51/38/19/358513819.db2.gz LKCRWTUBAVKMIN-JGPRNRPPSA-N 0 0 218.300 1.843 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CC[C@H](C)[C@H]1C ZINC000300226088 358569641 /nfs/dbraw/zinc/56/96/41/358569641.db2.gz QVKWQSQVNWJZEF-UYXSQOIJSA-N 0 0 201.335 1.856 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2C1 ZINC000135325824 358832033 /nfs/dbraw/zinc/83/20/33/358832033.db2.gz BTGDCPAOJJBVFN-YPMHNXCESA-N 0 0 243.306 1.766 10 30 BDEERN Cc1ncc(C#N)c(S[C@H](C)CO)n1 ZINC000306151046 358914431 /nfs/dbraw/zinc/91/44/31/358914431.db2.gz CXLUABVEAMGKTL-ZCFIWIBFSA-N 0 0 209.274 1.130 10 30 BDEERN CC#CCC(=O)c1cccc(OC)c1N ZINC000231112541 358917066 /nfs/dbraw/zinc/91/70/66/358917066.db2.gz WRPFLTBQTZKOFV-UHFFFAOYSA-N 0 0 203.241 1.874 10 30 BDEERN CCCC[C@H]1O[C@H](OC(C)=O)C=CC1=O ZINC000079594522 358887854 /nfs/dbraw/zinc/88/78/54/358887854.db2.gz BOHBUQCFLFIXDJ-MNOVXSKESA-N 0 0 212.245 1.590 10 30 BDEERN C[C@@H](NC(=O)C#CBr)[C@@H]1CCCO1 ZINC000306166080 358975249 /nfs/dbraw/zinc/97/52/49/358975249.db2.gz LUVMVVZGBDCNDQ-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN CC[C@@H](S)C(=O)N1CCCSCC1 ZINC000306156796 358948002 /nfs/dbraw/zinc/94/80/02/358948002.db2.gz COUWJBAZQWWABN-MRVPVSSYSA-N 0 0 219.375 1.660 10 30 BDEERN N#C[C@H]1CCCN1CC(F)(F)C(F)F ZINC000306157981 358953032 /nfs/dbraw/zinc/95/30/32/358953032.db2.gz MQPWNLGSFMCSQA-ZCFIWIBFSA-N 0 0 210.174 1.875 10 30 BDEERN C#CCN(C)c1cc(C)[nH+]cc1C(=O)[O-] ZINC000130203742 358953851 /nfs/dbraw/zinc/95/38/51/358953851.db2.gz XLAKWOCUWJBAHG-UHFFFAOYSA-N 0 0 204.229 1.158 10 30 BDEERN C[C@@H]1CC[C@@H](CNC(=O)C#CBr)C1 ZINC000306187099 359002453 /nfs/dbraw/zinc/00/24/53/359002453.db2.gz ADJWKOHUUUJDSW-RKDXNWHRSA-N 0 0 244.132 1.895 10 30 BDEERN N/N=C/c1cc(O)c(O)c(Br)c1 ZINC000306201034 359290639 /nfs/dbraw/zinc/29/06/39/359290639.db2.gz UNTUFTCAMQQNRY-XCVCLJGOSA-N 0 0 231.049 1.153 10 30 BDEERN CO[C@@H]1CCC[C@@H]1NC(=O)C#CBr ZINC000306218740 359336977 /nfs/dbraw/zinc/33/69/77/359336977.db2.gz LYHFDQGLDXPZBM-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN CCN(C[C@@H](C)/C(N)=N/O)c1ccc(F)cn1 ZINC000042445401 169877177 /nfs/dbraw/zinc/87/71/77/169877177.db2.gz HYPSPWMWPULYML-MRVPVSSYSA-N 0 0 240.282 1.430 10 30 BDEERN COCC#CCN[C@@H](C)c1csc(C)n1 ZINC000308932531 491140581 /nfs/dbraw/zinc/14/05/81/491140581.db2.gz JWTUGCCCHDPSQQ-VIFPVBQESA-N 0 0 224.329 1.752 10 30 BDEERN O=C(C#CBr)NCc1ccccn1 ZINC000306313493 359595319 /nfs/dbraw/zinc/59/53/19/359595319.db2.gz OOEQMCVDXJQYKQ-UHFFFAOYSA-N 0 0 239.072 1.054 10 30 BDEERN N/C(=N/O)c1ccc(N)cc1Br ZINC000306321907 359608804 /nfs/dbraw/zinc/60/88/04/359608804.db2.gz XSKILTSTVZGPCO-UHFFFAOYSA-N 0 0 230.065 1.126 10 30 BDEERN CSc1ncc(C#N)c(NC2CC2)n1 ZINC000306338143 359638914 /nfs/dbraw/zinc/63/89/14/359638914.db2.gz IXFKWOZCQOEGTL-UHFFFAOYSA-N 0 0 206.274 1.644 10 30 BDEERN C#C[C@H](C)Oc1cc(Br)nc(N)n1 ZINC000306373339 359708892 /nfs/dbraw/zinc/70/88/92/359708892.db2.gz IWUJOMHCRKMBPP-YFKPBYRVSA-N 0 0 242.076 1.222 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000231318238 359754198 /nfs/dbraw/zinc/75/41/98/359754198.db2.gz DRSRHHJZPMDYNI-MXWKQRLJSA-N 0 0 224.304 1.203 10 30 BDEERN CC#CCC[C@H](O)[C@@H]1CSCCO1 ZINC000161025308 359785759 /nfs/dbraw/zinc/78/57/59/359785759.db2.gz QJAUDYJXFSNHFX-UWVGGRQHSA-N 0 0 200.303 1.283 10 30 BDEERN NN=C(NC1CC1)c1coc(Br)c1 ZINC000306420385 359838398 /nfs/dbraw/zinc/83/83/98/359838398.db2.gz XKCLMGMRISQNIH-UHFFFAOYSA-N 0 0 244.092 1.414 10 30 BDEERN CC(C)(C)c1nnsc1C(=O)NCCC#N ZINC000087445671 359913174 /nfs/dbraw/zinc/91/31/74/359913174.db2.gz MCULOWTXVLEPNU-UHFFFAOYSA-N 0 0 238.316 1.479 10 30 BDEERN C#CCC[C@@H](O)c1ncncc1Br ZINC000306456813 360047096 /nfs/dbraw/zinc/04/70/96/360047096.db2.gz WJGOGQQMZLSRPZ-MRVPVSSYSA-N 0 0 241.088 1.686 10 30 BDEERN O=C[C@]1(C2CCCC2)CCS(=O)(=O)C1 ZINC000306459209 360057117 /nfs/dbraw/zinc/05/71/17/360057117.db2.gz DKVAAJYVKSBTNA-SNVBAGLBSA-N 0 0 216.302 1.180 10 30 BDEERN O=C(C#CBr)NC1CC=CC1 ZINC000306469327 360082043 /nfs/dbraw/zinc/08/20/43/360082043.db2.gz PFLJYWGQBWCPQN-UHFFFAOYSA-N 0 0 214.062 1.177 10 30 BDEERN O=C[C@@]1(CC2CCC2)CCS(=O)(=O)C1 ZINC000306468877 360083152 /nfs/dbraw/zinc/08/31/52/360083152.db2.gz OJIOMBHSYVQKIE-JTQLQIEISA-N 0 0 216.302 1.180 10 30 BDEERN C#CC(=O)Nc1cnc(Br)cc1C ZINC000306490507 360202383 /nfs/dbraw/zinc/20/23/83/360202383.db2.gz MWSJCFFLDFTXAD-UHFFFAOYSA-N 0 0 239.072 1.724 10 30 BDEERN O=C(C#CBr)NCC1(C2CC2)CC1 ZINC000306495430 360238316 /nfs/dbraw/zinc/23/83/16/360238316.db2.gz VKVWCNMPBCQYTQ-UHFFFAOYSA-N 0 0 242.116 1.649 10 30 BDEERN C=C1CCCN(S(=O)(=O)C(C)C)C1 ZINC000306532557 360392253 /nfs/dbraw/zinc/39/22/53/360392253.db2.gz GSTHLFCMLXNNOC-UHFFFAOYSA-N 0 0 203.307 1.377 10 30 BDEERN Cc1ccc([S@@](=O)C[C@@H]2CO2)cc1C ZINC000228456695 360358115 /nfs/dbraw/zinc/35/81/15/360358115.db2.gz DYTNHONVVWQNHK-HZMBPMFUSA-N 0 0 210.298 1.810 10 30 BDEERN CCn1cncc1[C@H]1CCC[C@@H](C=O)O1 ZINC000306563019 360439912 /nfs/dbraw/zinc/43/99/12/360439912.db2.gz PCWSIZCBZVOOHE-GXSJLCMTSA-N 0 0 208.261 1.712 10 30 BDEERN C#CCN(C)c1nc2sccn2c1C=O ZINC000130475533 360525031 /nfs/dbraw/zinc/52/50/31/360525031.db2.gz ADIUYIILSCJMNF-UHFFFAOYSA-N 0 0 219.269 1.278 10 30 BDEERN CSCSc1ncc(C#N)c(N)n1 ZINC000306604429 360531556 /nfs/dbraw/zinc/53/15/56/360531556.db2.gz NZRPHMUCNZQWND-UHFFFAOYSA-N 0 0 212.303 1.343 10 30 BDEERN C=C[C@H](C)Nc1nc(C)ncc1C(=O)[O-] ZINC000300816925 360517551 /nfs/dbraw/zinc/51/75/51/360517551.db2.gz CSELYKPHOHUPEO-LURJTMIESA-N 0 0 207.233 1.470 10 30 BDEERN CCOC(=O)Cc1cccc(F)c1C#N ZINC000238260831 360770216 /nfs/dbraw/zinc/77/02/16/360770216.db2.gz PQEUIPMIUHZVEH-UHFFFAOYSA-N 0 0 207.204 1.803 10 30 BDEERN COc1ccc(C#N)c(OC(F)(F)F)n1 ZINC000238341173 360909927 /nfs/dbraw/zinc/90/99/27/360909927.db2.gz SYSOXDDEBXVDTP-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN COc1cc(OC(F)(F)F)cc(C#N)n1 ZINC000238401591 360996698 /nfs/dbraw/zinc/99/66/98/360996698.db2.gz ZMXVZBSIIRQOEC-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN NC(N)=NC(=O)c1cc2ccccc2s1 ZINC000028524754 181323362 /nfs/dbraw/zinc/32/33/62/181323362.db2.gz BGMDQXIVNAIZSS-UHFFFAOYSA-N 0 0 219.269 1.315 10 30 BDEERN N#Cc1ncc(OC(F)(F)F)cc1C=O ZINC000238540009 361140313 /nfs/dbraw/zinc/14/03/13/361140313.db2.gz JGSVDIQTLAWDSY-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)nc1F ZINC000238593325 361161224 /nfs/dbraw/zinc/16/12/24/361161224.db2.gz ZQRUGLNTDQTWNE-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1ccc(-n2ccnc2)nc1Cl ZINC000238564774 361153316 /nfs/dbraw/zinc/15/33/16/361153316.db2.gz NYNDLNVEMQWTSJ-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN N#Cc1cnc(I)s1 ZINC000238588159 361158841 /nfs/dbraw/zinc/15/88/41/361158841.db2.gz JIUIHXAYKYSXBB-UHFFFAOYSA-N 0 0 236.037 1.619 10 30 BDEERN S=C1N=NCN1N=Cc1ccsc1 ZINC000007012967 361175004 /nfs/dbraw/zinc/17/50/04/361175004.db2.gz UTLHLLVHBVXPQL-YCRREMRBSA-N 0 0 210.287 1.511 10 30 BDEERN O=C(C#CBr)Nc1ccc(F)cn1 ZINC000306620202 361198045 /nfs/dbraw/zinc/19/80/45/361198045.db2.gz WMFGZVHREWOVQZ-UHFFFAOYSA-N 0 0 243.035 1.515 10 30 BDEERN N#CCc1nc(N)ccc1OC(F)(F)F ZINC000238609064 361163623 /nfs/dbraw/zinc/16/36/23/361163623.db2.gz QODLTPGGGHHJPH-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1ncc(OC(F)(F)F)cc1CO ZINC000238724701 361372350 /nfs/dbraw/zinc/37/23/50/361372350.db2.gz OBODLWJMKJKCPS-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN CC(C)Sc1cnc(/C(N)=N/O)cn1 ZINC000070581987 361570249 /nfs/dbraw/zinc/57/02/49/361570249.db2.gz WOKNGJYMUXFJCH-UHFFFAOYSA-N 0 0 212.278 1.072 10 30 BDEERN N#C[C@H](N)CSc1ncccc1Cl ZINC000070615733 361631321 /nfs/dbraw/zinc/63/13/21/361631321.db2.gz IEFAVYOSXXJPTF-LURJTMIESA-N 0 0 213.693 1.678 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)[C@H]1CCSC1 ZINC000070662183 361704599 /nfs/dbraw/zinc/70/45/99/361704599.db2.gz NMAOSRHUEZLAFF-IUCAKERBSA-N 0 0 210.302 1.254 10 30 BDEERN C[C@@H](CO)Sc1cc(C#N)ccc1N ZINC000130644874 363870543 /nfs/dbraw/zinc/87/05/43/363870543.db2.gz UCYHXWGYAQEHHO-ZETCQYMHSA-N 0 0 208.286 1.613 10 30 BDEERN N#Cc1cncc(N2C[C@@H]3CCC[C@H]32)n1 ZINC000574266833 365022324 /nfs/dbraw/zinc/02/23/24/365022324.db2.gz GPZYESLDYQDTGO-WCBMZHEXSA-N 0 0 200.245 1.337 10 30 BDEERN CCOC[C@]1(C)O[C@]1(C(=O)OC)C(C)C ZINC000230081267 541500280 /nfs/dbraw/zinc/50/02/80/541500280.db2.gz XBWPDKGIBPZBAW-QWRGUYRKSA-N 0 0 216.277 1.380 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]1(C)COCC ZINC000230081276 541500408 /nfs/dbraw/zinc/50/04/08/541500408.db2.gz JLGPHDGTDFSWJW-NWDGAFQWSA-N 0 0 230.304 1.914 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1ccc(CO)o1 ZINC000081556199 370892777 /nfs/dbraw/zinc/89/27/77/370892777.db2.gz KYNHAYNUDWESJJ-BXKDBHETSA-N 0 0 220.272 1.554 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)[C@@H](C)C=C[C@@H]2C ZINC000100956515 368407645 /nfs/dbraw/zinc/40/76/45/368407645.db2.gz BDTZCSVHAOIPKF-YUMQZZPRSA-N 0 0 218.252 1.807 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)[C@@H](C)C=C[C@H]2C ZINC000100956514 368408360 /nfs/dbraw/zinc/40/83/60/368408360.db2.gz BDTZCSVHAOIPKF-SFYZADRCSA-N 0 0 218.252 1.807 10 30 BDEERN CC(=O)O[C@@H]1C=CC(=O)[C@H](c2ccccc2)O1 ZINC000039617225 368408418 /nfs/dbraw/zinc/40/84/18/368408418.db2.gz MHFAKYVHKYQRHH-STQMWFEESA-N 0 0 232.235 1.772 10 30 BDEERN Cc1ccc(C(=O)/C=N/N2CCOCC2)cc1 ZINC000002013380 368735079 /nfs/dbraw/zinc/73/50/79/368735079.db2.gz MQBKLVBKWWJALJ-GXDHUFHOSA-N 0 0 232.283 1.496 10 30 BDEERN N#Cc1cc(O)ccc1CC(=O)N1CCC1 ZINC000205627630 369018370 /nfs/dbraw/zinc/01/83/70/369018370.db2.gz VXSPDHDITQVEOS-UHFFFAOYSA-N 0 0 216.240 1.039 10 30 BDEERN N#Cc1ccc(N2CCn3ccnc3C2)cc1 ZINC000060394322 369478697 /nfs/dbraw/zinc/47/86/97/369478697.db2.gz QYMHXRVPBGZRDY-UHFFFAOYSA-N 0 0 224.267 1.775 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1cscn1 ZINC000260024197 370965791 /nfs/dbraw/zinc/96/57/91/370965791.db2.gz VYARONGHGRVZSI-BDAKNGLRSA-N 0 0 235.312 1.955 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(F)cc2[nH]cnc21 ZINC000125229164 371304858 /nfs/dbraw/zinc/30/48/58/371304858.db2.gz XWRGRHVAVJAJEK-ZCFIWIBFSA-N 0 0 232.218 1.344 10 30 BDEERN Cc1cc(Br)cn(CCS)c1=O ZINC000162145811 371619305 /nfs/dbraw/zinc/61/93/05/371619305.db2.gz HHSBWEUBJMEUOV-UHFFFAOYSA-N 0 0 248.145 1.849 10 30 BDEERN C#CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-] ZINC000162225117 371634955 /nfs/dbraw/zinc/63/49/55/371634955.db2.gz JJJAEVBHOYLGJV-UHFFFAOYSA-N 0 0 225.591 1.215 10 30 BDEERN COc1cc(Cl)c(OC)c(C#N)c1N ZINC000131840633 371691731 /nfs/dbraw/zinc/69/17/31/371691731.db2.gz WQIUKQUQAOCZHM-UHFFFAOYSA-N 0 0 212.636 1.811 10 30 BDEERN N#CCn1ccc(C(=O)C(F)(F)F)c1 ZINC000132382238 371800680 /nfs/dbraw/zinc/80/06/80/371800680.db2.gz WQIUKYLJDVTHIU-UHFFFAOYSA-N 0 0 202.135 1.757 10 30 BDEERN C#CCC(=O)[C@@H]1SCCS[C@@H]1C ZINC000228077037 371986299 /nfs/dbraw/zinc/98/62/99/371986299.db2.gz HHWBERIEJQHLOA-VXNVDRBHSA-N 0 0 200.328 1.816 10 30 BDEERN N#Cc1cnc(-c2cccs2)nc1N ZINC000058038928 371953259 /nfs/dbraw/zinc/95/32/59/371953259.db2.gz LTJLTXGHHJYUHP-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN Cc1ccc(S(=O)(=O)C[C@@H]2CO2)c(C)c1 ZINC000228455591 372030693 /nfs/dbraw/zinc/03/06/93/372030693.db2.gz VAEOUXMVERYNAF-JTQLQIEISA-N 0 0 226.297 1.476 10 30 BDEERN N#CC[C@H]1CCN(Cc2nccs2)C1 ZINC000306579691 372039354 /nfs/dbraw/zinc/03/93/54/372039354.db2.gz NNPOXHTWCIKPGH-VIFPVBQESA-N 0 0 207.302 1.879 10 30 BDEERN CC[C@](C)(CCO)Nc1nc(C)cc(C#N)n1 ZINC000228617247 372056190 /nfs/dbraw/zinc/05/61/90/372056190.db2.gz FOHCQTKDJUMXNX-GFCCVEGCSA-N 0 0 234.303 1.620 10 30 BDEERN C[C@H](N[C@@H]1CCCC[C@@H]1C#N)C(=O)NC1CC1 ZINC000229020122 372106543 /nfs/dbraw/zinc/10/65/43/372106543.db2.gz OEFBSBRWZNYZFH-HOSYDEDBSA-N 0 0 235.331 1.325 10 30 BDEERN COc1cc(C#N)ccc1NC(N)=S ZINC000133793367 372111863 /nfs/dbraw/zinc/11/18/63/372111863.db2.gz MQZFWAFZCBTRMC-UHFFFAOYSA-N 0 0 207.258 1.222 10 30 BDEERN CSC(C)(C)CN1C[C@H](C#N)CC1=O ZINC000229138817 372122730 /nfs/dbraw/zinc/12/27/30/372122730.db2.gz UYQYTRHWMYKPGZ-QMMMGPOBSA-N 0 0 212.318 1.500 10 30 BDEERN N#Cc1cccc(N2CCCC(=O)C2)n1 ZINC000134227848 372182166 /nfs/dbraw/zinc/18/21/66/372182166.db2.gz AGRAOOACQHEWME-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN CNc1ncc(Br)nc1C#N ZINC000032301849 372176604 /nfs/dbraw/zinc/17/66/04/372176604.db2.gz YXCOATKZRYNADF-UHFFFAOYSA-N 0 0 213.038 1.152 10 30 BDEERN C=C(Br)CNC(=O)Nc1cn[nH]c1 ZINC000069075063 373110510 /nfs/dbraw/zinc/11/05/10/373110510.db2.gz LYNFQDYHDLETJK-UHFFFAOYSA-N 0 0 245.080 1.440 10 30 BDEERN O=C(Nc1cccc(C#CCCO)n1)C1CC1 ZINC000037550538 182367173 /nfs/dbraw/zinc/36/71/73/182367173.db2.gz KOGIOOAOXVOHRD-UHFFFAOYSA-N 0 0 230.267 1.164 10 30 BDEERN CCOC(=O)[C@@H](C=O)Cc1ccc(F)cc1 ZINC000034217665 170249645 /nfs/dbraw/zinc/24/96/45/170249645.db2.gz QJDZHGUYBDHZAW-SNVBAGLBSA-N 0 0 224.231 1.746 10 30 BDEERN O=C1c2ccccc2C(=O)N1CC[C@@H]1CO1 ZINC000005552486 182844810 /nfs/dbraw/zinc/84/48/10/182844810.db2.gz KPQFNAHIBWPUSX-MRVPVSSYSA-N 0 0 217.224 1.072 10 30 BDEERN O=CCNC(=O)c1ccccc1Br ZINC000019780420 182852100 /nfs/dbraw/zinc/85/21/00/182852100.db2.gz CVADYGVEIVAJHD-UHFFFAOYSA-N 0 0 242.072 1.378 10 30 BDEERN OCCC#Cc1ccccc1OC[C@H]1CCCO1 ZINC000037544132 183041846 /nfs/dbraw/zinc/04/18/46/183041846.db2.gz CBFWSWYCCUXOFS-CQSZACIVSA-N 0 0 246.306 1.978 10 30 BDEERN OCC#Cc1ccc(COC[C@H]2CCOC2)cc1 ZINC000049691137 183032205 /nfs/dbraw/zinc/03/22/05/183032205.db2.gz FYHHNESXNLRWRY-HNNXBMFYSA-N 0 0 246.306 1.584 10 30 BDEERN CCCN(CC#N)[C@H](C)C(=O)N(CC)CC ZINC000045092535 169091099 /nfs/dbraw/zinc/09/10/99/169091099.db2.gz HEXMPDIRVRGBQV-LLVKDONJSA-N 0 0 225.336 1.479 10 30 BDEERN CCCN(CC(=O)N(C)C)[C@@H]1CCC[C@@H]1C#N ZINC000042422203 169093530 /nfs/dbraw/zinc/09/35/30/169093530.db2.gz KTTKQBVEPAXZJT-VXGBXAGGSA-N 0 0 237.347 1.479 10 30 BDEERN CCCNC(=O)[C@H](C)n1c(C)c(C)c(C#N)c1N ZINC000049223828 169247424 /nfs/dbraw/zinc/24/74/24/169247424.db2.gz IBYFZORSIHEPAW-JTQLQIEISA-N 0 0 248.330 1.646 10 30 BDEERN CCCN[C@@H](C#N)Cn1ncc2ccccc21 ZINC000050527920 169273640 /nfs/dbraw/zinc/27/36/40/169273640.db2.gz FNEONIQAIFVSPB-LBPRGKRZSA-N 0 0 228.299 1.928 10 30 BDEERN CCCOCCOc1nccnc1C#N ZINC000104359972 169309718 /nfs/dbraw/zinc/30/97/18/169309718.db2.gz NCZYYOZBLUOUNV-UHFFFAOYSA-N 0 0 207.233 1.154 10 30 BDEERN CCCO[C@@H]1CCCN(C(=O)[C@@H](C)C#N)C1 ZINC000044826357 169310483 /nfs/dbraw/zinc/31/04/83/169310483.db2.gz YJOVCEVJYGZMGC-WDEREUQCSA-N 0 0 224.304 1.564 10 30 BDEERN CCCSc1cc(/C(N)=N/O)ccn1 ZINC000019870285 169341626 /nfs/dbraw/zinc/34/16/26/169341626.db2.gz NRKCYLWRKQJWCD-UHFFFAOYSA-N 0 0 211.290 1.678 10 30 BDEERN CCC[C@@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1OC ZINC000050374290 169342842 /nfs/dbraw/zinc/34/28/42/169342842.db2.gz KCQSHRHQHOGSIE-AXFHLTTASA-N 0 0 224.304 1.610 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000040222334 169343258 /nfs/dbraw/zinc/34/32/58/169343258.db2.gz FRVKRRGHPREBGQ-GARJFASQSA-N 0 0 234.299 1.854 10 30 BDEERN CCC[C@@H](C)NC(=O)c1ccccc1C#CCO ZINC000037567200 169369106 /nfs/dbraw/zinc/36/91/06/169369106.db2.gz DTUUVWKHZJDGDR-GFCCVEGCSA-N 0 0 245.322 1.949 10 30 BDEERN N#Cc1cccc(CSC[C@H](O)CO)c1F ZINC000223551672 134340618 /nfs/dbraw/zinc/34/06/18/134340618.db2.gz GWZXWLOWJWFWBN-SNVBAGLBSA-N 0 0 241.287 1.284 10 30 BDEERN C#CC#CC[C@H](O)[C@H](O)CCCCCC=C ZINC000014722467 532982742 /nfs/dbraw/zinc/98/27/42/532982742.db2.gz WOVGAQBKTGZPTO-UONOGXRCSA-N 0 0 220.312 1.871 10 30 endogenous,in-man BDEERN C#CCCCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000192052427 533011510 /nfs/dbraw/zinc/01/15/10/533011510.db2.gz QDGFUAXKRNKQHQ-QWRGUYRKSA-N 0 0 209.289 1.426 10 30 BDEERN N#CCn1cc(C=O)c(-c2ccccn2)n1 ZINC000409437468 383846813 /nfs/dbraw/zinc/84/68/13/383846813.db2.gz GVISUASOWWUKFJ-UHFFFAOYSA-N 0 0 212.212 1.281 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@H](NC(=O)OC)C(C)C ZINC000116851514 383888700 /nfs/dbraw/zinc/88/87/00/383888700.db2.gz JMKIUAPZNUBTFM-VHSXEESVSA-N 0 0 242.319 1.448 10 30 BDEERN C[C@H]1C[C@H](O)CN(C(=O)c2cccc(C#N)c2)C1 ZINC000335088369 384018851 /nfs/dbraw/zinc/01/88/51/384018851.db2.gz YYRQCMZLFGIOMU-GWCFXTLKSA-N 0 0 244.294 1.401 10 30 BDEERN CO/N=C/C1=CCCN(C(=O)OC(C)C)C1 ZINC000038817605 384094191 /nfs/dbraw/zinc/09/41/91/384094191.db2.gz UJMFSQKWQMWATK-KPKJPENVSA-N 0 0 226.276 1.796 10 30 BDEERN C[C@H]1COC(C)(C)CN1c1nccc(C#N)n1 ZINC000408459463 384208525 /nfs/dbraw/zinc/20/85/25/384208525.db2.gz XXPJNFAGZAXOLW-VIFPVBQESA-N 0 0 232.287 1.352 10 30 BDEERN N#CCc1cc(C#N)c(F)cc1[N+](=O)[O-] ZINC000575646006 384189019 /nfs/dbraw/zinc/18/90/19/384189019.db2.gz HTXCRKYBVUSVDM-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CC(C)(C)CS(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000080189917 134399431 /nfs/dbraw/zinc/39/94/31/134399431.db2.gz DMRGRJFFOUXRTL-VHSXEESVSA-N 0 0 244.360 1.644 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ccc(C#N)cn1 ZINC000134558440 384356565 /nfs/dbraw/zinc/35/65/65/384356565.db2.gz ZWOWLOWWEODSQY-WPRPVWTQSA-N 0 0 203.245 1.543 10 30 BDEERN O=C(/C=C/NCc1cccnc1)C(F)(F)F ZINC000015983850 384448031 /nfs/dbraw/zinc/44/80/31/384448031.db2.gz BEBGZYYDZQERJW-HWKANZROSA-N 0 0 230.189 1.816 10 30 BDEERN Cc1cnn(CCNC(=O)NCCCCC#N)c1 ZINC000172287240 384557918 /nfs/dbraw/zinc/55/79/18/384557918.db2.gz SUJJUMPEVYZXTB-UHFFFAOYSA-N 0 0 249.318 1.185 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000103357509 384608094 /nfs/dbraw/zinc/60/80/94/384608094.db2.gz VJVKOSZGLCPYKD-SECBINFHSA-N 0 0 218.256 1.779 10 30 BDEERN CCCCC#Cc1nc2c(ncnc2N)n1CC ZINC000013672243 384651081 /nfs/dbraw/zinc/65/10/81/384651081.db2.gz NTPREINFDKCCGW-UHFFFAOYSA-N 0 0 243.314 1.970 10 30 BDEERN CO[C@]1(C)C[C@@H](Nc2nccc(C#N)n2)C1(C)C ZINC000297423045 384689228 /nfs/dbraw/zinc/68/92/28/384689228.db2.gz HHPQRCYZQPRHAL-ZWNOBZJWSA-N 0 0 246.314 1.964 10 30 BDEERN COC[C@H](C)C(=O)NCc1cccc(C#N)c1 ZINC000103372998 384765821 /nfs/dbraw/zinc/76/58/21/384765821.db2.gz PGCPUBVOPFOMMW-JTQLQIEISA-N 0 0 232.283 1.457 10 30 BDEERN COc1c(N)cc([N+](=O)[O-])cc1CC#N ZINC000575716137 384873746 /nfs/dbraw/zinc/87/37/46/384873746.db2.gz ABLOKVCUSBFGKV-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)c([N+](=O)[O-])cc1OC(F)F ZINC000575717375 384882527 /nfs/dbraw/zinc/88/25/27/384882527.db2.gz PRVVNYSCFNIBRF-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN CCOc1c([N+](=O)[O-])ccc(N)c1CC#N ZINC000575718725 384887609 /nfs/dbraw/zinc/88/76/09/384887609.db2.gz XUMMSTDBUHSXAO-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN N#CCc1cc(N)cc(Br)c1O ZINC000575714441 384865125 /nfs/dbraw/zinc/86/51/25/384865125.db2.gz OJDSRFVUPCYXQZ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000247066881 384907482 /nfs/dbraw/zinc/90/74/82/384907482.db2.gz VNPMVQRHZCQKGU-CHWFTXMASA-N 0 0 224.304 1.608 10 30 BDEERN C=CC[C@@H](C)NC(=O)NCCn1cc(C)cn1 ZINC000118079432 384912870 /nfs/dbraw/zinc/91/28/70/384912870.db2.gz GXTZBNBRIVGXQX-LLVKDONJSA-N 0 0 236.319 1.455 10 30 BDEERN C=CC[C@@H](CO)Nc1nnc(C)c(C)c1C#N ZINC000302149754 384973731 /nfs/dbraw/zinc/97/37/31/384973731.db2.gz SVWCASIQJPJFTL-JTQLQIEISA-N 0 0 232.287 1.314 10 30 BDEERN CC(C)[C@H](CO)C(=O)N1CCC(C#N)CC1 ZINC000408352106 385000642 /nfs/dbraw/zinc/00/06/42/385000642.db2.gz MLYMAZBQMRMQCH-NSHDSACASA-N 0 0 224.304 1.013 10 30 BDEERN COC(=O)c1cc2cc(C#N)cnc2o1 ZINC000072193580 385051322 /nfs/dbraw/zinc/05/13/22/385051322.db2.gz IGTQQBWAEUZZLA-UHFFFAOYSA-N 0 0 202.169 1.486 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC[C@@H](O)C(F)(F)F ZINC000236537388 385152078 /nfs/dbraw/zinc/15/20/78/385152078.db2.gz BCBAYOFDQPLGSJ-BIIVOSGPSA-N 0 0 222.210 1.191 10 30 BDEERN C#CCNc1ccc2c(c1)C(=O)CCO2 ZINC000308865769 385232365 /nfs/dbraw/zinc/23/23/65/385232365.db2.gz FDNISVMHJDQTRA-UHFFFAOYSA-N 0 0 201.225 1.697 10 30 BDEERN N#Cc1ccc(-n2ccc(N)n2)c(Cl)c1 ZINC000062791547 385249221 /nfs/dbraw/zinc/24/92/21/385249221.db2.gz QOWPCJSNRPPGRM-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN C=C[C@@H]1C[C@]1(N)C(=O)OCc1ccccc1 ZINC000238604360 385260426 /nfs/dbraw/zinc/26/04/26/385260426.db2.gz GOGCSJNDXFSKJK-DGCLKSJQSA-N 0 0 217.268 1.633 10 30 BDEERN OCc1cc(/C=N/O)cc(Cl)c1O ZINC000575602063 385264328 /nfs/dbraw/zinc/26/43/28/385264328.db2.gz KDRJHXKZKBHIJN-XCVCLJGOSA-N 0 0 201.609 1.346 10 30 BDEERN COC(=O)c1ccc(CCCC=O)cc1 ZINC000033994147 385274314 /nfs/dbraw/zinc/27/43/14/385274314.db2.gz PKKOQVAJFXOJOA-UHFFFAOYSA-N 0 0 206.241 1.995 10 30 BDEERN CC(C)[C@H](C)NS(=O)(=O)N(C)[C@H](C)CC#N ZINC000407978224 385274904 /nfs/dbraw/zinc/27/49/04/385274904.db2.gz XTNNQAZJYDYCRJ-ZJUUUORDSA-N 0 0 247.364 1.099 10 30 BDEERN C=CCCCN(C)S(=O)(=O)CC=C ZINC000280743049 385366451 /nfs/dbraw/zinc/36/64/51/385366451.db2.gz LLKLNBUMYOAXLE-UHFFFAOYSA-N 0 0 203.307 1.400 10 30 BDEERN C=CCOc1ccc2[nH]c(NC(=O)OC)nc2c1 ZINC000015985787 385377845 /nfs/dbraw/zinc/37/78/45/385377845.db2.gz SEMIOQPOYFBILB-UHFFFAOYSA-N 0 0 247.254 1.728 10 30 BDEERN N#Cc1c(O)c(O)ccc1Br ZINC000257965805 385516006 /nfs/dbraw/zinc/51/60/06/385516006.db2.gz CDCBYSGUDRUHRS-UHFFFAOYSA-N 0 0 214.018 1.732 10 30 BDEERN C/C(=N/O)c1cc2ccc(O)cc2oc1=O ZINC000004672640 385595593 /nfs/dbraw/zinc/59/55/93/385595593.db2.gz SCOQMKWOBFRDBR-SDQBBNPISA-N 0 0 219.196 1.697 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1[C@H](C)COC[C@H]1C ZINC000280597391 385598303 /nfs/dbraw/zinc/59/83/03/385598303.db2.gz JAMIQVSXECQXAG-RKDXNWHRSA-N 0 0 248.282 1.709 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CCSCC1 ZINC000259927198 385604484 /nfs/dbraw/zinc/60/44/84/385604484.db2.gz QTRDWQAAOSJWPB-MNOVXSKESA-N 0 0 238.356 1.938 10 30 BDEERN C[C@@H]1CCCN(C(=O)CN[C@@H]2CCC[C@@H]2C#N)C1 ZINC000408198159 385611286 /nfs/dbraw/zinc/61/12/86/385611286.db2.gz LSBRBVHWTNLKPY-JHJVBQTASA-N 0 0 249.358 1.527 10 30 BDEERN C[C@@H]1CCC[C@H](NS(=O)(=O)CCC#N)[C@H]1C ZINC000408192217 385668051 /nfs/dbraw/zinc/66/80/51/385668051.db2.gz LVHXSVQZRLGMLH-VWYCJHECSA-N 0 0 244.360 1.644 10 30 BDEERN CC(C)N(C)C(=O)[C@H](C)N[C@@H]1CCC[C@@H]1C#N ZINC000408462954 385748684 /nfs/dbraw/zinc/74/86/84/385748684.db2.gz BDHPRGFMPNXFEE-QJPTWQEYSA-N 0 0 237.347 1.524 10 30 BDEERN N#Cc1ccnc(N2CCC[C@H](F)C2)n1 ZINC000408459680 385726021 /nfs/dbraw/zinc/72/60/21/385726021.db2.gz YQZDGWWJQVDOLQ-QMMMGPOBSA-N 0 0 206.224 1.287 10 30 BDEERN N#C[C@@H](N)c1ccncc1Br ZINC000260797922 385824788 /nfs/dbraw/zinc/82/47/88/385824788.db2.gz JGUBIKMVPCKZRF-SSDOTTSWSA-N 0 0 212.050 1.367 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217538905 385886407 /nfs/dbraw/zinc/88/64/07/385886407.db2.gz XUTLGSWDDNUVQE-MXWKQRLJSA-N 0 0 224.304 1.562 10 30 BDEERN C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(N)C#N ZINC000260510427 385886848 /nfs/dbraw/zinc/88/68/48/385886848.db2.gz NZYARUVJKPPVIN-JOYOIKCWSA-N 0 0 239.319 1.484 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CC[C@@H](C)SC1 ZINC000575534065 385893671 /nfs/dbraw/zinc/89/36/71/385893671.db2.gz GUXOCFODNXTXHJ-GJMOJQLCSA-N 0 0 219.375 1.705 10 30 BDEERN O=C(C#CBr)NC1(C(F)F)CC1 ZINC000575530343 385865259 /nfs/dbraw/zinc/86/52/59/385865259.db2.gz JKFBAMROJFLUDE-UHFFFAOYSA-N 0 0 238.031 1.256 10 30 BDEERN CS(=O)(=O)OC[C@@H]1CCC(F)(F)C1 ZINC000216712864 385871529 /nfs/dbraw/zinc/87/15/29/385871529.db2.gz DLQPBMXHHDMBCA-ZCFIWIBFSA-N 0 0 214.233 1.398 10 30 BDEERN C[C@@H]1C[C@H](C)N(c2nccc(C#N)n2)C1 ZINC000231906212 385877145 /nfs/dbraw/zinc/87/71/45/385877145.db2.gz GZOJTAIFCXYPBJ-BDAKNGLRSA-N 0 0 202.261 1.583 10 30 BDEERN C[C@@H]1C[C@@](N)(C#N)CN1Cc1ccccc1 ZINC000260725015 385944648 /nfs/dbraw/zinc/94/46/48/385944648.db2.gz KNRCJCOLBHUZBW-DGCLKSJQSA-N 0 0 215.300 1.502 10 30 BDEERN N[C@@H]1NN[C@H](S)N1c1cccc2ccccc21 ZINC000261508533 386028910 /nfs/dbraw/zinc/02/89/10/386028910.db2.gz UHKGTWSVLSCQGN-NEPJUHHUSA-N 0 0 246.339 1.210 10 30 BDEERN COC[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408331981 386094940 /nfs/dbraw/zinc/09/49/40/386094940.db2.gz TVXPWZMZALPTRM-IVZWLZJFSA-N 0 0 210.277 1.077 10 30 BDEERN C#CCc1cc(Br)ccc1C(N)=O ZINC000091352871 386294598 /nfs/dbraw/zinc/29/45/98/386294598.db2.gz USOMVTCNUJDYEX-UHFFFAOYSA-N 0 0 238.084 1.724 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1cnc(C)s1 ZINC000280499324 386350141 /nfs/dbraw/zinc/35/01/41/386350141.db2.gz BXWCWUXHUAWBRN-UHFFFAOYSA-N 0 0 246.357 1.399 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])c(C#N)cc1F ZINC000575344682 386709373 /nfs/dbraw/zinc/70/93/73/386709373.db2.gz IQGZJYGMTMWDQM-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)c1c(OC)cc(C#N)cc1OC ZINC000575344430 386692293 /nfs/dbraw/zinc/69/22/93/386692293.db2.gz HMGMALFUCILFPB-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN O=CCOCCOC(=O)c1ccccc1 ZINC000575448643 386720859 /nfs/dbraw/zinc/72/08/59/386720859.db2.gz FZQXDQPGROPNJV-UHFFFAOYSA-N 0 0 208.213 1.059 10 30 BDEERN COC(=O)c1c(O)cc(C#N)cc1OC(F)F ZINC000575385997 386946611 /nfs/dbraw/zinc/94/66/11/386946611.db2.gz SJJAYXJLXKFVNR-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COC(=O)c1cc(O)c(C#N)c(OC(F)F)c1 ZINC000575385802 386947236 /nfs/dbraw/zinc/94/72/36/386947236.db2.gz MNLLFOCWPOXGTO-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)Cc1cc(O)c(CC)c(C#N)c1 ZINC000575386236 386947269 /nfs/dbraw/zinc/94/72/69/386947269.db2.gz GJDDVMRSPIKCOQ-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CC(C)(C)NC(=O)CN[C@H]1CCC[C@@H]1C#N ZINC000168520236 386942464 /nfs/dbraw/zinc/94/24/64/386942464.db2.gz HACVSKAEIVKUSE-ZJUUUORDSA-N 0 0 223.320 1.183 10 30 BDEERN CCOC(=O)c1c(CC)ccc(CO)c1C#N ZINC000575386264 386948032 /nfs/dbraw/zinc/94/80/32/386948032.db2.gz KGVPHRGUSVSICY-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN COC(=O)c1c(O)ccc(C#N)c1OC(F)F ZINC000575386161 386944989 /nfs/dbraw/zinc/94/49/89/386944989.db2.gz WZFIDHKLBBXQSB-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)Cc1c(CO)ccc(CC)c1C#N ZINC000575386232 386945537 /nfs/dbraw/zinc/94/55/37/386945537.db2.gz FPDZMPPWWSGERL-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCc1c(C#N)ccc([N+](=O)[O-])c1C(=O)OC ZINC000575389087 386953281 /nfs/dbraw/zinc/95/32/81/386953281.db2.gz WWDMGNSUAZPVBV-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(F)c1C=O ZINC000575390026 386954457 /nfs/dbraw/zinc/95/44/57/386954457.db2.gz GDRAFTIQGIZMKC-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(CO)ccc(F)c1C#N ZINC000575390063 386954543 /nfs/dbraw/zinc/95/45/43/386954543.db2.gz SXWIJQTXVYIGDE-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1c(CO)ccc(C#N)c1F ZINC000575390071 386954865 /nfs/dbraw/zinc/95/48/65/386954865.db2.gz VTBAKZLZDUZXON-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCc1c(CC(=O)OC)ccc(OC)c1C#N ZINC000575387967 386958276 /nfs/dbraw/zinc/95/82/76/386958276.db2.gz CDVPHQNOGCTMPZ-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1c(C#N)cc([N+](=O)[O-])cc1C=O ZINC000575391237 386958529 /nfs/dbraw/zinc/95/85/29/386958529.db2.gz QFFKYXYOBKEBSV-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)c1cc(C=O)c([N+](=O)[O-])cc1C#N ZINC000575391248 386959160 /nfs/dbraw/zinc/95/91/60/386959160.db2.gz QKOBQRJBOOQXHE-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(O)c(C#N)c(C=O)c1 ZINC000575390581 386960863 /nfs/dbraw/zinc/96/08/63/386960863.db2.gz ANWMGTSSIMOBMS-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN CCOC(=O)Cc1c(OC)ccc(F)c1C#N ZINC000575390563 386960909 /nfs/dbraw/zinc/96/09/09/386960909.db2.gz XPOMRKNLUXEDBP-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)c1c(C#N)cc(OC)cc1C=O ZINC000575392535 386962099 /nfs/dbraw/zinc/96/20/99/386962099.db2.gz MOFVETJKTAWYMS-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1c(C=O)ccc(C)c1C#N ZINC000575392493 386962282 /nfs/dbraw/zinc/96/22/82/386962282.db2.gz ISSJQPGJEDEEQM-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)cc1CO ZINC000575391121 386962437 /nfs/dbraw/zinc/96/24/37/386962437.db2.gz IRMQELJXDQDAET-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1cc(OC)cc(C#N)c1C=O ZINC000575392744 386962459 /nfs/dbraw/zinc/96/24/59/386962459.db2.gz UYSYOFSOZRHUPP-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CC#CC[N@@H+]1CC[C@](C(=O)[O-])(C(C)C)C1 ZINC000232468143 386964286 /nfs/dbraw/zinc/96/42/86/386964286.db2.gz KOINVHJAVXRQEK-GFCCVEGCSA-N 0 0 209.289 1.442 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(C#N)c1[N+](=O)[O-] ZINC000575394620 386998477 /nfs/dbraw/zinc/99/84/77/386998477.db2.gz NTIKSMMJTXPSDR-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)c1cc(CO)cc(C#N)c1C(F)F ZINC000575387432 386949131 /nfs/dbraw/zinc/94/91/31/386949131.db2.gz FUMFEUCHSORVTR-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(CC)cc1CO ZINC000575386287 386949942 /nfs/dbraw/zinc/94/99/42/386949942.db2.gz NFNOYXACBVAAPO-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN N#CCc1c(CO)cc(C=O)cc1OC(F)F ZINC000575661597 387106872 /nfs/dbraw/zinc/10/68/72/387106872.db2.gz NSZNWZXHVUDUNV-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN N#C[C@@]1(c2cccc(N)c2)CCCOC1 ZINC000536949456 387160570 /nfs/dbraw/zinc/16/05/70/387160570.db2.gz AXYRGDAEZOZFLR-LBPRGKRZSA-N 0 0 202.257 1.841 10 30 BDEERN O=C(C#CBr)N[C@]12C[C@H]1CCC2 ZINC000575482384 387189167 /nfs/dbraw/zinc/18/91/67/387189167.db2.gz WJFZVZUBJFQROW-VXNVDRBHSA-N 0 0 228.089 1.401 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000188005919 387245400 /nfs/dbraw/zinc/24/54/00/387245400.db2.gz CXMCSKSYRSRXEN-UTUOFQBUSA-N 0 0 238.331 1.771 10 30 BDEERN CN1CC[C@@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575495824 387311381 /nfs/dbraw/zinc/31/13/81/387311381.db2.gz CFUNGXHWMDKSHX-NSHDSACASA-N 0 0 225.292 1.109 10 30 BDEERN Cc1ccc(C#C/C=C/C(=O)C(=O)N(C)C)cc1 ZINC000575601755 387368563 /nfs/dbraw/zinc/36/85/63/387368563.db2.gz HXUMJZSGLZZIHF-FNORWQNLSA-N 0 0 241.290 1.560 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)NCC(C)(C)CC#N)O1 ZINC000315461553 387370461 /nfs/dbraw/zinc/37/04/61/387370461.db2.gz TVDVQAYEMNGWDX-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN CN1CCC[C@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575497299 387328866 /nfs/dbraw/zinc/32/88/66/387328866.db2.gz UIOFMESHBDHJEK-GFCCVEGCSA-N 0 0 239.319 1.499 10 30 BDEERN C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)CCO1 ZINC000575496441 387331989 /nfs/dbraw/zinc/33/19/89/387331989.db2.gz KUSVLGGOFARUBX-BXKDBHETSA-N 0 0 240.303 1.972 10 30 BDEERN CCOc1c(N)ccc(OC)c1CC#N ZINC000575718394 387424208 /nfs/dbraw/zinc/42/42/08/387424208.db2.gz RDSQMLHIWKIPKM-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1ccc(OC(F)F)c(N)c1[N+](=O)[O-] ZINC000575717229 387435025 /nfs/dbraw/zinc/43/50/25/387435025.db2.gz LHCXYWQQJJYNNS-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1ccc(N)c(OC(F)F)c1CC#N ZINC000575717421 387435254 /nfs/dbraw/zinc/43/52/54/387435254.db2.gz PPTJFUSUEGDMMP-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1c(N)cc([N+](=O)[O-])cc1OC(F)F ZINC000575716965 387435310 /nfs/dbraw/zinc/43/53/10/387435310.db2.gz JXRLXXHKORVLRA-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1c(N)c([N+](=O)[O-])ccc1OC(F)F ZINC000575717303 387435442 /nfs/dbraw/zinc/43/54/42/387435442.db2.gz MKSPPWYBZWZUGQ-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccc(F)c(C#N)c1 ZINC000103394327 387402408 /nfs/dbraw/zinc/40/24/08/387402408.db2.gz YAEGBKLMGSOESP-QMMMGPOBSA-N 0 0 236.246 1.918 10 30 BDEERN COc1ccc(CC#N)c(F)c1[N+](=O)[O-] ZINC000575707932 387412497 /nfs/dbraw/zinc/41/24/97/387412497.db2.gz IPFOECCVIHOVKP-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN N#CCc1cc(Br)c(N)cc1O ZINC000575714521 387413798 /nfs/dbraw/zinc/41/37/98/387413798.db2.gz QBCZMMXSSDQSAS-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN C=C(Cl)CN1C[C@H](C)C(=O)[C@@H](C)C1 ZINC000575526031 387538243 /nfs/dbraw/zinc/53/82/43/387538243.db2.gz OWQBNUHCICNLQG-YUMQZZPRSA-N 0 0 201.697 1.896 10 30 BDEERN C[C@H](S)C(=O)Nc1cncc(Cl)c1 ZINC000575535974 387577142 /nfs/dbraw/zinc/57/71/42/387577142.db2.gz ATDBGKBIMBHKHB-YFKPBYRVSA-N 0 0 216.693 1.992 10 30 BDEERN CS(=O)(=O)OCc1cccc2cc[nH]c21 ZINC000575548814 387645425 /nfs/dbraw/zinc/64/54/25/387645425.db2.gz JXPRRNGUZVSEPL-UHFFFAOYSA-N 0 0 225.269 1.644 10 30 BDEERN C[C@H](S)C(=O)N1CC[C@@H](C)[C@H](C)C1 ZINC000300211823 387648139 /nfs/dbraw/zinc/64/81/39/387648139.db2.gz IQEBPAQIPWUHAH-HLTSFMKQSA-N 0 0 201.335 1.809 10 30 BDEERN C[C@@H](C#N)C(=O)N[C@@H]1CCOc2ccccc21 ZINC000051987849 387801416 /nfs/dbraw/zinc/80/14/16/387801416.db2.gz QPEIMGMLRVOJCM-GXSJLCMTSA-N 0 0 230.267 1.786 10 30 BDEERN N#CCc1cc(O)c(C#N)cc1OC(F)F ZINC000575641705 387842636 /nfs/dbraw/zinc/84/26/36/387842636.db2.gz XSHBMJDGWMEJML-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN Cc1cc(C)c([C@H](C#N)NCCO)c(C)c1 ZINC000053707656 177873879 /nfs/dbraw/zinc/87/38/79/177873879.db2.gz KKWLURQGWYUJNZ-LBPRGKRZSA-N 0 0 218.300 1.758 10 30 BDEERN N#CCc1cc(F)cc([N+](=O)[O-])c1C#N ZINC000575645308 387879814 /nfs/dbraw/zinc/87/98/14/387879814.db2.gz DYZXZRNYRHGLFB-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN COc1c(C#N)cc(CC#N)cc1[N+](=O)[O-] ZINC000575646393 387880399 /nfs/dbraw/zinc/88/03/99/387880399.db2.gz JCTPGMMVRVCPPJ-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1cc(C#N)cc([N+](=O)[O-])c1CC#N ZINC000575649312 387886450 /nfs/dbraw/zinc/88/64/50/387886450.db2.gz MKLJHGNAXCALNI-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN COc1cc(C#N)c([N+](=O)[O-])c(CC#N)c1 ZINC000575649673 387887652 /nfs/dbraw/zinc/88/76/52/387887652.db2.gz TUEZRVSQLQPBKG-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN C=CCN(CC=C)Cc1nnnn1C(C)C ZINC000195430979 387913026 /nfs/dbraw/zinc/91/30/26/387913026.db2.gz MCBNNFGZIINRIR-UHFFFAOYSA-N 0 0 221.308 1.428 10 30 BDEERN C=CCN1CCO[C@@H](c2nccs2)C1 ZINC000195521745 387922563 /nfs/dbraw/zinc/92/25/63/387922563.db2.gz ISFZHIVCTCJBNB-SECBINFHSA-N 0 0 210.302 1.702 10 30 BDEERN C#C[C@@H](C)Nc1nccn(C2CC2)c1=O ZINC000164860643 388249498 /nfs/dbraw/zinc/24/94/98/388249498.db2.gz WLDYZGFPRIMRMH-MRVPVSSYSA-N 0 0 203.245 1.012 10 30 BDEERN C=C(Br)CNc1ccncc1F ZINC000575520457 388356964 /nfs/dbraw/zinc/35/69/64/388356964.db2.gz OYFNTGJGWJCMIE-UHFFFAOYSA-N 0 0 231.068 1.963 10 30 BDEERN C#CCC(=O)NCC(F)(F)Br ZINC000575522044 388358271 /nfs/dbraw/zinc/35/82/71/388358271.db2.gz GXQZEXMPSSFUQI-UHFFFAOYSA-N 0 0 226.020 1.114 10 30 BDEERN N#Cc1nccc(N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000594586054 388359320 /nfs/dbraw/zinc/35/93/20/388359320.db2.gz KPDVIMUUIQWVTF-IVZWLZJFSA-N 0 0 214.272 1.371 10 30 BDEERN C=C[C@H](O)[C@H](O)/C=C/C#CC#C/C=C/C ZINC000140098467 388402253 /nfs/dbraw/zinc/40/22/53/388402253.db2.gz JBNSKDKKTWMOEL-PLPGBQFHSA-N 0 0 202.253 1.033 10 30 BDEERN CCSC[C@H](C)N(C)c1ccc(C#N)nn1 ZINC000302010700 388618192 /nfs/dbraw/zinc/61/81/92/388618192.db2.gz WEOAPOPGHYOXIG-VIFPVBQESA-N 0 0 236.344 1.926 10 30 BDEERN COC(=O)Cc1c(C#N)c(C)ccc1[N+](=O)[O-] ZINC000575394627 388609885 /nfs/dbraw/zinc/60/98/85/388609885.db2.gz OFSAPUTZXOCDSB-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN C#CCN(C(=O)[C@H]1CC[C@H](C)O1)C1CCCC1 ZINC000124764850 388665823 /nfs/dbraw/zinc/66/58/23/388665823.db2.gz RNURYESUHHTASE-WCQYABFASA-N 0 0 235.327 1.958 10 30 BDEERN CC1CC(C#N)(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)C1 ZINC000125801909 388677941 /nfs/dbraw/zinc/67/79/41/388677941.db2.gz KRBUTNLGTQCCEM-LXVYMNJGSA-N 0 0 247.342 1.233 10 30 BDEERN CC(=O)Nc1ncc(Br)cc1C#N ZINC000091352072 388625924 /nfs/dbraw/zinc/62/59/24/388625924.db2.gz DZILEUCQDLGHBE-UHFFFAOYSA-N 0 0 240.060 1.674 10 30 BDEERN N#Cc1cc2c(nc1NCC1CC(O)C1)CCC2 ZINC000091525839 388633551 /nfs/dbraw/zinc/63/35/51/388633551.db2.gz PJZDMVNZHMWTHT-UHFFFAOYSA-N 0 0 243.310 1.625 10 30 BDEERN C=C/C=C/[C@@H](O)[C@@H](O)C#CC#C/C=C/C ZINC000225455053 388701133 /nfs/dbraw/zinc/70/11/33/388701133.db2.gz QWIRTURWGFOERO-JZJIHSQQSA-N 0 0 202.253 1.033 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000280597387 388783751 /nfs/dbraw/zinc/78/37/51/388783751.db2.gz JAMIQVSXECQXAG-IUCAKERBSA-N 0 0 248.282 1.709 10 30 BDEERN CCC[C@@H]1C[C@H]1Nc1cnc(C#N)cn1 ZINC000126021168 388817393 /nfs/dbraw/zinc/81/73/93/388817393.db2.gz GOQKIKIBQJYMJC-PSASIEDQSA-N 0 0 202.261 1.949 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1cnc(C#N)cn1 ZINC000126021391 388817897 /nfs/dbraw/zinc/81/78/97/388817897.db2.gz GOQKIKIBQJYMJC-WCBMZHEXSA-N 0 0 202.261 1.949 10 30 BDEERN Cc1ccc(C=NN2CN=NC2=S)cc1 ZINC000254566359 388830175 /nfs/dbraw/zinc/83/01/75/388830175.db2.gz LCXITEGCINHTGW-UHFFFAOYSA-N 0 0 218.285 1.757 10 30 BDEERN Cc1cnn(CCNC(=O)C2(C#N)CC(C)C2)c1 ZINC000229618681 388861798 /nfs/dbraw/zinc/86/17/98/388861798.db2.gz BEPJEAQWBVWBOK-UHFFFAOYSA-N 0 0 246.314 1.248 10 30 BDEERN C[C@H]1Oc2ccccc2N(CCC#N)C1=O ZINC000036928468 132342921 /nfs/dbraw/zinc/34/29/21/132342921.db2.gz STDVYUISKNERNT-SECBINFHSA-N 0 0 216.240 1.714 10 30 BDEERN C[C@@H](Nc1cncc(C#N)n1)[C@H]1CCCO1 ZINC000401208127 533562249 /nfs/dbraw/zinc/56/22/49/533562249.db2.gz FBRRGYZQJIGQSB-PSASIEDQSA-N 0 0 218.260 1.328 10 30 BDEERN CCC1(CO)CCN(c2nccc(C#N)n2)CC1 ZINC000297423129 132221554 /nfs/dbraw/zinc/22/15/54/132221554.db2.gz HIFDUBOCRDVDKL-UHFFFAOYSA-N 0 0 246.314 1.337 10 30 BDEERN N#Cc1cnc(N2CCc3ccccc3C2)cn1 ZINC000070942962 132231419 /nfs/dbraw/zinc/23/14/19/132231419.db2.gz MWJYQUKAQBGQCW-UHFFFAOYSA-N 0 0 236.278 1.911 10 30 BDEERN Fc1ccc(N2CCN(C[C@H]3CO3)CC2)cc1 ZINC000019278342 132324545 /nfs/dbraw/zinc/32/45/45/132324545.db2.gz FRQMQWAEROJBBA-ZDUSSCGKSA-N 0 0 236.290 1.347 10 30 BDEERN C[C@@H]1CCCN(c2ncccc2/C(N)=N/O)C1 ZINC000019474134 132325120 /nfs/dbraw/zinc/32/51/20/132325120.db2.gz KOOAONFBASCFSV-SECBINFHSA-N 0 0 234.303 1.412 10 30 BDEERN N#Cc1ccccc1N1CCC[C@@H](C(N)=O)C1 ZINC000020075879 132329720 /nfs/dbraw/zinc/32/97/20/132329720.db2.gz KKRMYIINVLYVIR-LLVKDONJSA-N 0 0 229.283 1.260 10 30 BDEERN CCCC(=O)ON1C(=O)COc2ccccc21 ZINC000035075860 132337675 /nfs/dbraw/zinc/33/76/75/132337675.db2.gz HUSUJNYKXOEVFQ-UHFFFAOYSA-N 0 0 235.239 1.670 10 30 BDEERN C[C@@H]1CN(c2ccc(C#N)cc2N)CCO1 ZINC000035674175 132339173 /nfs/dbraw/zinc/33/91/73/132339173.db2.gz VXEYCVHBKMUPOI-SECBINFHSA-N 0 0 217.272 1.366 10 30 BDEERN C[C@@H]1CCCN(c2ncc(N)cc2C#N)C1 ZINC000037758782 132345247 /nfs/dbraw/zinc/34/52/47/132345247.db2.gz WEGIPJYVUDRVDV-SECBINFHSA-N 0 0 216.288 1.772 10 30 BDEERN CC[C@@H]1CO[C@@H](C)CN1c1ncc(N)cc1C#N ZINC000037759148 132345561 /nfs/dbraw/zinc/34/55/61/132345561.db2.gz CBQNOUSRGPEIOU-JOYOIKCWSA-N 0 0 246.314 1.539 10 30 BDEERN N#Cc1cc(N)cnc1N1CCCC[C@H]1CCO ZINC000037758808 132345602 /nfs/dbraw/zinc/34/56/02/132345602.db2.gz ISRDRJQERBGJNY-LBPRGKRZSA-N 0 0 246.314 1.277 10 30 BDEERN C[C@H]1COCCN1c1ccc(N)cc1C#N ZINC000041020909 132349051 /nfs/dbraw/zinc/34/90/51/132349051.db2.gz WHSRZGWMSMYCTA-VIFPVBQESA-N 0 0 217.272 1.366 10 30 BDEERN C[C@@H]1CC[C@@H](C(N)=O)CN1c1ccccc1C#N ZINC000042278282 132350938 /nfs/dbraw/zinc/35/09/38/132350938.db2.gz CSJGVGWAYUCEND-ZYHUDNBSSA-N 0 0 243.310 1.648 10 30 BDEERN C[C@H]1CCCCN1c1ccnc(/C(N)=N/O)c1 ZINC000061813571 132387193 /nfs/dbraw/zinc/38/71/93/132387193.db2.gz ASGIGWVSNQZVNO-VIFPVBQESA-N 0 0 234.303 1.555 10 30 BDEERN C[C@@H](C#N)Nc1ccc(N2CCOCC2)cc1 ZINC000062996332 132388625 /nfs/dbraw/zinc/38/86/25/132388625.db2.gz PHZBOYNKNZOGQM-NSHDSACASA-N 0 0 231.299 1.847 10 30 BDEERN CON=C1CCN(c2ccc(N)cc2)CC1 ZINC000095093009 132430029 /nfs/dbraw/zinc/43/00/29/132430029.db2.gz BCOKBURBLCJNJX-UHFFFAOYSA-N 0 0 219.288 1.871 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)[nH]c(=O)c1 ZINC000408021667 133462416 /nfs/dbraw/zinc/46/24/16/133462416.db2.gz NSVQQFIAVYLSPU-VHSXEESVSA-N 0 0 245.282 1.518 10 30 BDEERN CC(C)[C@@H](CO)C(=O)NC1(C#N)CCCC1 ZINC000408351522 133474917 /nfs/dbraw/zinc/47/49/17/133474917.db2.gz FWBABQUEBGQVAB-SNVBAGLBSA-N 0 0 224.304 1.203 10 30 BDEERN C[C@@H]1CC=C(C(=O)N2CCN(C)[C@@H](C#N)C2)CC1 ZINC000334729930 133507514 /nfs/dbraw/zinc/50/75/14/133507514.db2.gz HOHIWTIDZKNXTE-YPMHNXCESA-N 0 0 247.342 1.399 10 30 BDEERN COC[C@@H]1CN(CCC#N)CC(C)(C)O1 ZINC000343749023 133706296 /nfs/dbraw/zinc/70/62/96/133706296.db2.gz XRIKURDRZNXVTJ-JTQLQIEISA-N 0 0 212.293 1.026 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1ccc(O)cc1 ZINC000336313077 134143011 /nfs/dbraw/zinc/14/30/11/134143011.db2.gz IPNKKFOXKQUACH-AAEUAGOBSA-N 0 0 244.294 1.743 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1ccc(O)cc1 ZINC000336313078 134143088 /nfs/dbraw/zinc/14/30/88/134143088.db2.gz IPNKKFOXKQUACH-DGCLKSJQSA-N 0 0 244.294 1.743 10 30 BDEERN CN1CCN(C(=O)C2C(C)(C)C2(C)C)C[C@@H]1C#N ZINC000336363826 134144860 /nfs/dbraw/zinc/14/48/60/134144860.db2.gz RFCBDBFJIYQIOT-JTQLQIEISA-N 0 0 249.358 1.335 10 30 BDEERN CC#CCNC(=O)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000121546263 134234749 /nfs/dbraw/zinc/23/47/49/134234749.db2.gz YQORTGVYJYUCOP-GXFFZTMASA-N 0 0 229.279 1.691 10 30 BDEERN N#CCCCN1CCCC[C@H]1c1nc[nH]n1 ZINC000121818166 134235833 /nfs/dbraw/zinc/23/58/33/134235833.db2.gz GUHYKBLUUDSJHT-JTQLQIEISA-N 0 0 219.292 1.635 10 30 BDEERN Cc1nc(C)n(C[C@@H]2CCCN([C@@H](C)C#N)C2)n1 ZINC000181849854 134339949 /nfs/dbraw/zinc/33/99/49/134339949.db2.gz NVPMIVAVSQMGGR-GXFFZTMASA-N 0 0 247.346 1.519 10 30 BDEERN C[C@H](C#N)N1CCO[C@H](c2cccc(O)c2)C1 ZINC000182033829 134341711 /nfs/dbraw/zinc/34/17/11/134341711.db2.gz KYPJXRWHZNEMGK-MFKMUULPSA-N 0 0 232.283 1.678 10 30 BDEERN CCc1nc(C)cc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000408108293 134394228 /nfs/dbraw/zinc/39/42/28/134394228.db2.gz TXFLNYAQYPPCBU-GHMZBOCLSA-N 0 0 230.315 1.874 10 30 BDEERN C[C@@H](C#N)N(C)CCc1ccccc1[N+](=O)[O-] ZINC000062726638 134394917 /nfs/dbraw/zinc/39/49/17/134394917.db2.gz CIAJASFTHXPARX-JTQLQIEISA-N 0 0 233.271 1.981 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)COC1CCCC1 ZINC000408327588 134721131 /nfs/dbraw/zinc/72/11/31/134721131.db2.gz CMUOHALTYUFVCZ-JQWIXIFHSA-N 0 0 236.315 1.754 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000136268243 134768526 /nfs/dbraw/zinc/76/85/26/134768526.db2.gz CFDNWHOXVZMGLD-JBLDHEPKSA-N 0 0 224.304 1.203 10 30 BDEERN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000061889195 134804424 /nfs/dbraw/zinc/80/44/24/134804424.db2.gz BRRPEQQNQGJESE-ZYHUDNBSSA-N 0 0 229.283 1.812 10 30 BDEERN C[C@@H](C#N)N1CCC[C@@H](c2nnc3n2CCC3)C1 ZINC000248473551 135012377 /nfs/dbraw/zinc/01/23/77/135012377.db2.gz WVCHCURYYFZQGU-WDEREUQCSA-N 0 0 245.330 1.316 10 30 BDEERN CN1CC[C@H](Nc2ccc(C#N)cc2F)C1=O ZINC000078020647 135089594 /nfs/dbraw/zinc/08/95/94/135089594.db2.gz VYTGQTPUURGJCQ-NSHDSACASA-N 0 0 233.246 1.340 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@@H]1CCC[C@H]1O ZINC000253095850 135121319 /nfs/dbraw/zinc/12/13/19/135121319.db2.gz PPXDITBNTIWUIF-WRWGMCAJSA-N 0 0 208.305 1.524 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1cccnc1 ZINC000259931588 135145088 /nfs/dbraw/zinc/14/50/88/135145088.db2.gz KKVQJOFHGKEDSX-RYUDHWBXSA-N 0 0 229.283 1.433 10 30 BDEERN Cc1sccc1C(=O)N1CCN(C)[C@H](C#N)C1 ZINC000295063303 135188828 /nfs/dbraw/zinc/18/88/28/135188828.db2.gz VOKWUPUNZTXBLZ-SNVBAGLBSA-N 0 0 249.339 1.336 10 30 BDEERN C#CCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000121223006 135223175 /nfs/dbraw/zinc/22/31/75/135223175.db2.gz UJIVHOVBMFJTQO-ZWNOBZJWSA-N 0 0 237.249 1.706 10 30 BDEERN N/C(=N/O)[C@@H]1CCCCN1Cc1ccccn1 ZINC000079812369 135362514 /nfs/dbraw/zinc/36/25/14/135362514.db2.gz HUEVHFJGSBDHIZ-NSHDSACASA-N 0 0 234.303 1.183 10 30 BDEERN N/C(=N/O)[C@H]1CCCCN1CCc1cccnc1 ZINC000079817291 135397599 /nfs/dbraw/zinc/39/75/99/135397599.db2.gz NAIBHQGXDJBWNT-GFCCVEGCSA-N 0 0 248.330 1.225 10 30 BDEERN Cc1nocc1CN[C@H]1CCC[C@H]1C#N ZINC000334239149 135398811 /nfs/dbraw/zinc/39/88/11/135398811.db2.gz KOMUFJSXZZHNBT-ONGXEEELSA-N 0 0 205.261 1.765 10 30 BDEERN Cc1nocc1CN[C@@H]1CCC[C@@H]1C#N ZINC000334239147 135398818 /nfs/dbraw/zinc/39/88/18/135398818.db2.gz KOMUFJSXZZHNBT-MWLCHTKSSA-N 0 0 205.261 1.765 10 30 BDEERN Cc1cncc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000088449131 135521337 /nfs/dbraw/zinc/52/13/37/135521337.db2.gz FATPATARRWKGMH-ZYHUDNBSSA-N 0 0 229.283 1.812 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)CCS1 ZINC000231906031 135640519 /nfs/dbraw/zinc/64/05/19/135640519.db2.gz ZIVLDYVXYQTJCW-MRVPVSSYSA-N 0 0 220.301 1.290 10 30 BDEERN C[C@@H]1C[C@H](C)[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)O1 ZINC000407966458 397798484 /nfs/dbraw/zinc/79/84/84/397798484.db2.gz NBPZJXFFZFRJCQ-KZZRWZIVSA-N 0 0 236.315 1.608 10 30 BDEERN CCn1cc([C@@H]2CN(CCCC#N)CCO2)cn1 ZINC000190758054 397886950 /nfs/dbraw/zinc/88/69/50/397886950.db2.gz XRMTVTVBJYHMEM-ZDUSSCGKSA-N 0 0 248.330 1.580 10 30 BDEERN COCC1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CC1 ZINC000408143710 397935842 /nfs/dbraw/zinc/93/58/42/397935842.db2.gz BPJQKETWXIPFKL-NXEZZACHSA-N 0 0 222.288 1.221 10 30 BDEERN C[C@H](C=O)N1CCC=C(Br)C1 ZINC000575463929 397946687 /nfs/dbraw/zinc/94/66/87/397946687.db2.gz OGTMTBQGLLAMLO-SSDOTTSWSA-N 0 0 218.094 1.558 10 30 BDEERN C[C@H]([C@@H](N)C#N)n1cc(Br)cn1 ZINC000575510020 397970308 /nfs/dbraw/zinc/97/03/08/397970308.db2.gz SOURGCBWKSKJGQ-VDTYLAMSSA-N 0 0 229.081 1.057 10 30 BDEERN C/C=C/C=C\[C@@H](O)C#CC#CC#Cc1cc[nH]n1 ZINC000584623201 398078943 /nfs/dbraw/zinc/07/89/43/398078943.db2.gz RNFWMKMZDPSQGB-SOHKDZQRSA-N 0 0 236.274 1.261 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1NC1CC(CO)C1 ZINC000596555933 398084084 /nfs/dbraw/zinc/08/40/84/398084084.db2.gz MULSIXAUGFTXSN-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000335088263 398098603 /nfs/dbraw/zinc/09/86/03/398098603.db2.gz XWXSCWHHXIXJFY-ZWNOBZJWSA-N 0 0 244.294 1.401 10 30 BDEERN C[C@H]1C[C@H](O)CN(C(=O)c2ccc(C#N)cc2)C1 ZINC000335088260 398098709 /nfs/dbraw/zinc/09/87/09/398098709.db2.gz XWXSCWHHXIXJFY-GWCFXTLKSA-N 0 0 244.294 1.401 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000259576061 322882438 /nfs/dbraw/zinc/88/24/38/322882438.db2.gz DYGFLRBKHQIBMP-YFKTTZPYSA-N 0 0 238.331 1.808 10 30 BDEERN C#CC(C)(C)NC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000013703794 166114056 /nfs/dbraw/zinc/11/40/56/166114056.db2.gz UIDQKOBVPFVHFS-OUAUKWLOSA-N 0 0 234.368 1.827 10 30 BDEERN CC(C)S(=O)(=O)Nc1ccc(N)cc1C#N ZINC000037657291 167319430 /nfs/dbraw/zinc/31/94/30/167319430.db2.gz AXUXBCZGWFQQDK-UHFFFAOYSA-N 0 0 239.300 1.291 10 30 BDEERN OCc1cncc(C#Cc2ccccc2)c1 ZINC000116294484 409668256 /nfs/dbraw/zinc/66/82/56/409668256.db2.gz AIUVGYBFWOSPBB-UHFFFAOYSA-N 0 0 209.248 1.974 10 30 BDEERN C[C@H](C/C(N)=N\O)NC(=O)OC(C)(C)C ZINC000054138844 409953595 /nfs/dbraw/zinc/95/35/95/409953595.db2.gz VBSXYTLJKCZCSW-ZCFIWIBFSA-N 0 0 217.269 1.036 10 30 BDEERN C#CC[NH2+][C@@](CC)(C(=O)[O-])c1ccc(C)cc1 ZINC000041730751 166191369 /nfs/dbraw/zinc/19/13/69/166191369.db2.gz HSTLEQKLQLDOCB-CQSZACIVSA-N 0 0 231.295 1.908 10 30 BDEERN C#CCN[C@@H](c1ccco1)c1nccn1C ZINC000037184857 166191444 /nfs/dbraw/zinc/19/14/44/166191444.db2.gz PIXZQWLRMFJWNJ-NSHDSACASA-N 0 0 215.256 1.325 10 30 BDEERN C#CCN[C@H](C(=O)OC)c1ccc(C)cc1C ZINC000051964082 166192815 /nfs/dbraw/zinc/19/28/15/166192815.db2.gz PWBXFHZRENSAOU-ZDUSSCGKSA-N 0 0 231.295 1.740 10 30 BDEERN C#CCNc1ccc(S(C)(=O)=O)cc1 ZINC000049933839 166193907 /nfs/dbraw/zinc/19/39/07/166193907.db2.gz GNWFYACCPUQBCE-UHFFFAOYSA-N 0 0 209.270 1.135 10 30 BDEERN C#C[C@H](C[C@H](C)O)NC(=O)OC(C)(C)C ZINC000039093719 166218728 /nfs/dbraw/zinc/21/87/28/166218728.db2.gz QPYOYFVRLBOWGP-DTWKUNHWSA-N 0 0 213.277 1.284 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)N(C)C)c1 ZINC000057335142 166223646 /nfs/dbraw/zinc/22/36/46/166223646.db2.gz XIOGVKZWDSUSLG-JTQLQIEISA-N 0 0 216.284 1.557 10 30 BDEERN C=CCN(C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000153699744 166318589 /nfs/dbraw/zinc/31/85/89/166318589.db2.gz KFMZRZVHWXTCGY-NXEZZACHSA-N 0 0 212.293 1.381 10 30 BDEERN C=CCNC(=S)N=NC(C)c1ccccn1 ZINC000008579739 166349857 /nfs/dbraw/zinc/34/98/57/166349857.db2.gz FDKSOUXJZSXTHD-NTEUORMPSA-N 0 0 234.328 1.867 10 30 BDEERN C=CCN1C[C@@H](c2cccc(F)c2)OCC1=O ZINC000090750609 166358422 /nfs/dbraw/zinc/35/84/22/166358422.db2.gz HUZKNTAQXAZBMB-LBPRGKRZSA-N 0 0 235.258 1.912 10 30 BDEERN C=CCNC(=O)CCOc1ccccc1N ZINC000040308696 166363971 /nfs/dbraw/zinc/36/39/71/166363971.db2.gz JNSLICIRLDEEPU-UHFFFAOYSA-N 0 0 220.272 1.340 10 30 BDEERN C=CCNC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000171449486 166376124 /nfs/dbraw/zinc/37/61/24/166376124.db2.gz XMJWMDSGNJMOOI-NSHDSACASA-N 0 0 234.303 1.453 10 30 BDEERN C=CCNC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000038055857 166385657 /nfs/dbraw/zinc/38/56/57/166385657.db2.gz XKXJWTKGXQVBLI-SECBINFHSA-N 0 0 220.272 1.338 10 30 BDEERN C=CCNC(=O)[C@H](C)Oc1ccc(CC#N)cc1 ZINC000020311122 166388170 /nfs/dbraw/zinc/38/81/70/166388170.db2.gz YECHHEQKJCQHTQ-NSHDSACASA-N 0 0 244.294 1.822 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCCCO1 ZINC000301017703 487618617 /nfs/dbraw/zinc/61/86/17/487618617.db2.gz IMEOEZJAIIMHRT-UWVGGRQHSA-N 0 0 213.277 1.127 10 30 BDEERN CC(C)CNC(=O)c1ccc(C#CCCO)cn1 ZINC000061860517 166997463 /nfs/dbraw/zinc/99/74/63/166997463.db2.gz QEVTYNXWSWQVSM-UHFFFAOYSA-N 0 0 246.310 1.201 10 30 BDEERN CC(C)OCCOc1ccc(/C(N)=N/O)cc1 ZINC000019866196 167248120 /nfs/dbraw/zinc/24/81/20/167248120.db2.gz VIRKHQFIEMPPOC-UHFFFAOYSA-N 0 0 238.287 1.585 10 30 BDEERN CC/C(=N\O)c1ccc(O[C@@H](C)C(N)=O)cc1 ZINC000020422171 167819944 /nfs/dbraw/zinc/81/99/44/167819944.db2.gz OOTKNTTZKREFIX-OOQSBHPRSA-N 0 0 236.271 1.528 10 30 BDEERN CC/C(=N\O)c1ccccc1OCC(N)=O ZINC000019471977 167820669 /nfs/dbraw/zinc/82/06/69/167820669.db2.gz YUOFBWQGKXQANT-UKTHLTGXSA-N 0 0 222.244 1.139 10 30 BDEERN CC1(C)CCC(OS(C)(=O)=O)CC1 ZINC000095883647 167892577 /nfs/dbraw/zinc/89/25/77/167892577.db2.gz ZCBGFALSZSLXMP-UHFFFAOYSA-N 0 0 206.307 1.931 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCOc2ccccc2C1 ZINC000304230261 411355235 /nfs/dbraw/zinc/35/52/35/411355235.db2.gz RPRSYWINALAXRI-NSHDSACASA-N 0 0 233.267 1.520 10 30 BDEERN CC1=CC(=O)N(C2(C#N)CCCC2)C1=O ZINC000040365930 168092420 /nfs/dbraw/zinc/09/24/20/168092420.db2.gz AJGRBEUXTYBUGQ-UHFFFAOYSA-N 0 0 204.229 1.138 10 30 BDEERN CC1=NN(C)[C@H](Oc2ccccc2)/C1=N/O ZINC000100082575 168133906 /nfs/dbraw/zinc/13/39/06/168133906.db2.gz LSSBYVREACNJMI-BVRAVYJCSA-N 0 0 219.244 1.543 10 30 BDEERN CC1CCC(C#N)(NC(=O)C2CC2)CC1 ZINC000040356772 168149269 /nfs/dbraw/zinc/14/92/69/168149269.db2.gz LCDJQWMDDUNHJL-UHFFFAOYSA-N 0 0 206.289 1.985 10 30 BDEERN CC1CCN(C2(C#N)CCOCC2)CC1 ZINC000058823576 168177044 /nfs/dbraw/zinc/17/70/44/168177044.db2.gz HKIKYCDGXLUVRY-UHFFFAOYSA-N 0 0 208.305 1.791 10 30 BDEERN CCC(C)(C)NC(=O)CN1CCC(=NO)CC1 ZINC000049281997 168289206 /nfs/dbraw/zinc/28/92/06/168289206.db2.gz XBBNHZJCCFTQSM-UHFFFAOYSA-N 0 0 241.335 1.217 10 30 BDEERN CCN(C[C@@H](C)/C(N)=N/O)C(=O)c1ccoc1 ZINC000042445912 169877626 /nfs/dbraw/zinc/87/76/26/169877626.db2.gz YYLOGALJKFKENH-MRVPVSSYSA-N 0 0 239.275 1.124 10 30 BDEERN CCN1CCc2sc(C#N)c(N)c2C1 ZINC000005509826 170025239 /nfs/dbraw/zinc/02/52/39/170025239.db2.gz BKMRGXCXKAVAGN-UHFFFAOYSA-N 0 0 207.302 1.580 10 30 BDEERN CCNC(=O)CN(C)[C@@H](CC#N)c1ccccc1 ZINC000055020473 170054903 /nfs/dbraw/zinc/05/49/03/170054903.db2.gz BRMZXLFQZBMTGI-ZDUSSCGKSA-N 0 0 245.326 1.709 10 30 BDEERN CCNC(=O)CN(CC)[C@H]1CCC[C@@H]1C#N ZINC000042369140 170057653 /nfs/dbraw/zinc/05/76/53/170057653.db2.gz SUMJMBBYWFOUKC-MNOVXSKESA-N 0 0 223.320 1.137 10 30 BDEERN CCNC(=O)N(C)Cc1ccc(C#CCO)cc1 ZINC000049589791 170071992 /nfs/dbraw/zinc/07/19/92/170071992.db2.gz IVASSJOOBZNZNO-UHFFFAOYSA-N 0 0 246.310 1.192 10 30 BDEERN CCNC(=S)N/N=C(/C)c1ccco1 ZINC000006843263 170105569 /nfs/dbraw/zinc/10/55/69/170105569.db2.gz YMFKMLILBXQDRK-XFFZJAGNSA-N 0 0 211.290 1.488 10 30 BDEERN CCOC(=O)C/N=C(\OCC)C(C)C ZINC000034925137 170188930 /nfs/dbraw/zinc/18/89/30/170188930.db2.gz AEDOKNSOQOBISE-KHPPLWFESA-N 0 0 201.266 1.641 10 30 BDEERN CCOC(=O)C1CCN(C[C@H](C)C#N)CC1 ZINC000036667757 170192688 /nfs/dbraw/zinc/19/26/88/170192688.db2.gz OTPFQEDOKVWNLA-SNVBAGLBSA-N 0 0 224.304 1.421 10 30 BDEERN CCOC(=O)CN[C@@H](C#N)c1ccc(F)cc1 ZINC000019989082 170226492 /nfs/dbraw/zinc/22/64/92/170226492.db2.gz NNGFDTUFWOMWSQ-NSHDSACASA-N 0 0 236.246 1.543 10 30 BDEERN CCOC(=O)c1cnn(C(C)(C)C)c1C#N ZINC000005858397 170303187 /nfs/dbraw/zinc/30/31/87/170303187.db2.gz LAGPFWNCTYDVGM-UHFFFAOYSA-N 0 0 221.260 1.686 10 30 BDEERN CCOc1ccccc1[C@@H](C#N)NCCO ZINC000020174739 170597719 /nfs/dbraw/zinc/59/77/19/170597719.db2.gz PVVYNDQOVBFYOH-LLVKDONJSA-N 0 0 220.272 1.232 10 30 BDEERN C=CCS(=O)(=O)N(C)C[C@@H](OC)C1CCC1 ZINC000664029325 411819075 /nfs/dbraw/zinc/81/90/75/411819075.db2.gz FVXQGFILAAHHGV-LLVKDONJSA-N 0 0 247.360 1.249 10 30 BDEERN CC[C@@](C)(CCO)Nc1ncccc1C#N ZINC000230216436 171167225 /nfs/dbraw/zinc/16/72/25/171167225.db2.gz DBRZXEIPMVMSGB-LBPRGKRZSA-N 0 0 219.288 1.916 10 30 BDEERN CC[C@H](C#N)[S@](=O)c1ccc(N)cc1 ZINC000043554184 171220140 /nfs/dbraw/zinc/22/01/40/171220140.db2.gz HBUGXUVDEVUMTP-YMTOWFKASA-N 0 0 208.286 1.679 10 30 BDEERN CC[C@H](C)N(C)c1ncc(N)cc1C#N ZINC000037759050 171309773 /nfs/dbraw/zinc/30/97/73/171309773.db2.gz HASSCKSMBUDRJA-QMMMGPOBSA-N 0 0 204.277 1.770 10 30 BDEERN CC[C@H](C)NC(=O)[C@@H](C)N(C)[C@@H](C)C#N ZINC000045143716 171331556 /nfs/dbraw/zinc/33/15/56/171331556.db2.gz ANXNBCBDJHHSLV-LPEHRKFASA-N 0 0 211.309 1.133 10 30 BDEERN CC[C@H](C)NC(=O)c1ccc(C#CCO)cc1F ZINC000037568555 171336699 /nfs/dbraw/zinc/33/66/99/171336699.db2.gz SADRWZYARKMTOW-JTQLQIEISA-N 0 0 249.285 1.698 10 30 BDEERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CCC#N)CCC#N ZINC000037825545 171369490 /nfs/dbraw/zinc/36/94/90/171369490.db2.gz BYAJFWZQPVAIDD-WDEREUQCSA-N 0 0 236.319 1.016 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CC[C@@H](CCO)C1 ZINC000123304619 171688848 /nfs/dbraw/zinc/68/88/48/171688848.db2.gz ABALKPUDGRCURK-CMPLNLGQSA-N 0 0 224.304 1.157 10 30 BDEERN CCn1cc(-c2ccc(C#N)c(N)n2)cn1 ZINC000050871286 172148804 /nfs/dbraw/zinc/14/88/04/172148804.db2.gz UIBUKBKXAXGKTI-UHFFFAOYSA-N 0 0 213.244 1.419 10 30 BDEERN CN(C(=O)COc1ccc(CC#N)cc1)C1CC1 ZINC000049305472 172310706 /nfs/dbraw/zinc/31/07/06/172310706.db2.gz WSTCZEXMWPYGBT-UHFFFAOYSA-N 0 0 244.294 1.752 10 30 BDEERN CN(C)/C=[NH+]/[C@@H](C(=O)[O-])c1ccccc1 ZINC000001635377 172351997 /nfs/dbraw/zinc/35/19/97/172351997.db2.gz XZVQQLWLKQFJCA-ZDIKFAODSA-N 0 0 206.245 1.402 10 30 BDEERN CN(C)C(=O)CCNc1ccc(C#N)cc1F ZINC000037752188 172360496 /nfs/dbraw/zinc/36/04/96/172360496.db2.gz LZQNTHKVBKNGKE-UHFFFAOYSA-N 0 0 235.262 1.588 10 30 BDEERN CN1CCO[C@H](CNc2ccc(F)cc2C#N)C1 ZINC000090794660 173108521 /nfs/dbraw/zinc/10/85/21/173108521.db2.gz RMSONKBUCWLUJA-GFCCVEGCSA-N 0 0 249.289 1.440 10 30 BDEERN CN1CCO[C@H](CNc2cccc(F)c2C#N)C1 ZINC000112012850 173108863 /nfs/dbraw/zinc/10/88/63/173108863.db2.gz MGADJUYPLJCRNG-SNVBAGLBSA-N 0 0 249.289 1.440 10 30 BDEERN CNC(=O)[C@@H]1CCCN1c1ccccc1C#N ZINC000042396636 173298793 /nfs/dbraw/zinc/29/87/93/173298793.db2.gz LAUGQIVAAYLHEV-LBPRGKRZSA-N 0 0 229.283 1.273 10 30 BDEERN CNC(=O)[C@H]1CCCN1[C@@H]1C[C@@H](C)CC[C@@H]1C#N ZINC000042393798 173307571 /nfs/dbraw/zinc/30/75/71/173307571.db2.gz AFKAEXQSHAHEEB-UMSGYPCISA-N 0 0 249.358 1.525 10 30 BDEERN CNC(=O)c1cc(N(CCC#N)C2CC2)ccn1 ZINC000042549466 173309420 /nfs/dbraw/zinc/30/94/20/173309420.db2.gz GHHFWOPPVWDGKB-UHFFFAOYSA-N 0 0 244.298 1.324 10 30 BDEERN CN[C@@H](C#N)c1ccc2c(c1)CCN2C ZINC000050287403 173410478 /nfs/dbraw/zinc/41/04/78/173410478.db2.gz JAURCXUWWFFGFQ-NSHDSACASA-N 0 0 201.273 1.463 10 30 BDEERN CN[C@H](C#N)COc1ccc(C)c(C)c1 ZINC000019666282 173441443 /nfs/dbraw/zinc/44/14/43/173441443.db2.gz KMDBFCUNAFTFIK-LLVKDONJSA-N 0 0 204.273 1.794 10 30 BDEERN CN[C@H](C#N)CCN(C)c1ccccc1OC ZINC000062438180 173441566 /nfs/dbraw/zinc/44/15/66/173441566.db2.gz MPYYPZTXVCUUKS-NSHDSACASA-N 0 0 233.315 1.633 10 30 BDEERN COC(=O)CN[C@H]1CCCCC[C@H]1C#N ZINC000054822910 173607759 /nfs/dbraw/zinc/60/77/59/173607759.db2.gz XYPXNNJRQUBXII-UWVGGRQHSA-N 0 0 210.277 1.221 10 30 BDEERN COC(=O)Nc1cc(C#CCO)ccc1OC ZINC000049589955 173662106 /nfs/dbraw/zinc/66/21/06/173662106.db2.gz ZQDZDKXOOCKSMK-UHFFFAOYSA-N 0 0 235.239 1.217 10 30 BDEERN COC(=O)[C@@H](C)Nc1ccc(F)c(C#N)c1 ZINC000051636483 173692516 /nfs/dbraw/zinc/69/25/16/173692516.db2.gz RAQMWPNVQYZVQV-SSDOTTSWSA-N 0 0 222.219 1.671 10 30 BDEERN COc1cc(OC)c2c(c1)C(=O)C(OC)=CC2=O ZINC000014815397 174012984 /nfs/dbraw/zinc/01/29/84/174012984.db2.gz PFRXZICTHLYYGK-UHFFFAOYSA-N 0 0 248.234 1.613 10 30 BDEERN COC1=CC(=O)c2c(O)cccc2C1=O ZINC000013335506 174013283 /nfs/dbraw/zinc/01/32/83/174013283.db2.gz GATGZQSBJAZYRT-UHFFFAOYSA-N 0 0 204.181 1.302 10 30 biogenic,in-vitro BDEERN COCCC(=O)Nc1cccc(C#CCO)c1 ZINC000053731951 174137982 /nfs/dbraw/zinc/13/79/82/174137982.db2.gz QZBCGPOFRFSGFZ-UHFFFAOYSA-N 0 0 233.267 1.005 10 30 BDEERN COCCC(=O)[C@H](C#N)c1cccc(OC)c1 ZINC000040907720 174139387 /nfs/dbraw/zinc/13/93/87/174139387.db2.gz YSQXGMTVTHGVHK-GFCCVEGCSA-N 0 0 233.267 1.908 10 30 BDEERN COCCCN(CCOC)[C@@H](C)CC#N ZINC000042422191 174225716 /nfs/dbraw/zinc/22/57/16/174225716.db2.gz NKAONPVYWUIZRH-NSHDSACASA-N 0 0 214.309 1.273 10 30 BDEERN COCCCOc1ccc(C)cc1C#CCO ZINC000037754238 174256643 /nfs/dbraw/zinc/25/66/43/174256643.db2.gz BAZMOGWNRXXBEL-UHFFFAOYSA-N 0 0 234.295 1.754 10 30 BDEERN COCCN(CC/C(N)=N/O)c1ccccc1 ZINC000019518509 174288577 /nfs/dbraw/zinc/28/85/77/174288577.db2.gz DPMWVSFLBAFNOR-UHFFFAOYSA-N 0 0 237.303 1.276 10 30 BDEERN COCCN[C@@]1(C#N)CCCSC1 ZINC000061590480 174338841 /nfs/dbraw/zinc/33/88/41/174338841.db2.gz ZCWKBXVKPXINHN-SECBINFHSA-N 0 0 200.307 1.012 10 30 BDEERN COCCN[C@H](C#N)c1ccc2c(c1)CCN2C ZINC000053256105 174339313 /nfs/dbraw/zinc/33/93/13/174339313.db2.gz MUNCLQKLOXHKBT-CYBMUJFWSA-N 0 0 245.326 1.480 10 30 BDEERN COCCN[C@]1(C#N)CCCSC1 ZINC000061590479 174340607 /nfs/dbraw/zinc/34/06/07/174340607.db2.gz ZCWKBXVKPXINHN-VIFPVBQESA-N 0 0 200.307 1.012 10 30 BDEERN COCCOCc1ccc(/C(N)=N/O)cc1F ZINC000019488441 174364103 /nfs/dbraw/zinc/36/41/03/174364103.db2.gz AAPSVOASCMPGCX-UHFFFAOYSA-N 0 0 242.250 1.083 10 30 BDEERN COCCOc1cccc(/C(C)=N/O)c1 ZINC000019438140 174370084 /nfs/dbraw/zinc/37/00/84/174370084.db2.gz VOZTUWMRWMAHMO-FMIVXFBMSA-N 0 0 209.245 1.910 10 30 BDEERN COCC[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000013588594 174388551 /nfs/dbraw/zinc/38/85/51/174388551.db2.gz PGSFVPPKTKWKLJ-QMMMGPOBSA-N 0 0 217.265 1.115 10 30 BDEERN COC[C@@H](O)CN(C)c1ccc(C#N)cc1 ZINC000042525629 174492345 /nfs/dbraw/zinc/49/23/45/174492345.db2.gz IOEVXCFCCOIXAQ-LBPRGKRZSA-N 0 0 220.272 1.002 10 30 BDEERN COc1ccc(C=C(C(C)=O)[N+](=O)[O-])cc1 ZINC000002837423 175046799 /nfs/dbraw/zinc/04/67/99/175046799.db2.gz BUQHNNRNYYPLIU-XFFZJAGNSA-N 0 0 221.212 1.902 10 30 BDEERN COc1ccc(C#CCO)cc1Cn1cccn1 ZINC000049618939 175050836 /nfs/dbraw/zinc/05/08/36/175050836.db2.gz UTOJYQJHSOIPQE-UHFFFAOYSA-N 0 0 242.278 1.284 10 30 BDEERN COc1ccc(F)cc1N=NC1N=CC=N1 ZINC000038174512 175132028 /nfs/dbraw/zinc/13/20/28/175132028.db2.gz QYTKQZVXSQZFIX-UHFFFAOYSA-N 0 0 220.207 1.672 10 30 BDEERN COc1ccc2c(c1)CCC[C@]2(N)C#N ZINC000019275193 175209017 /nfs/dbraw/zinc/20/90/17/175209017.db2.gz KHJBHDHOMOJKIW-LBPRGKRZSA-N 0 0 202.257 1.709 10 30 BDEERN COc1cccc(OC)c1OCC[C@@H](N)C#N ZINC000019666727 175282661 /nfs/dbraw/zinc/28/26/61/175282661.db2.gz GWSJZGYTIOOOTJ-SECBINFHSA-N 0 0 236.271 1.324 10 30 BDEERN COc1cccc([C@@H](C#N)NCCCO)c1 ZINC000020173253 175285462 /nfs/dbraw/zinc/28/54/62/175285462.db2.gz YWPAXZXTAVYKGH-GFCCVEGCSA-N 0 0 220.272 1.232 10 30 BDEERN CSCC(=O)Nc1ccc(C)c(C#CCO)c1 ZINC000104067737 175461694 /nfs/dbraw/zinc/46/16/94/175461694.db2.gz ZBFXNYXEJBBPSD-UHFFFAOYSA-N 0 0 249.335 1.640 10 30 BDEERN C[C@@H](C#N)N(C)Cc1cccnc1C#N ZINC000061659139 175598006 /nfs/dbraw/zinc/59/80/06/175598006.db2.gz MXXSFCCJPYSRBB-VIFPVBQESA-N 0 0 200.245 1.297 10 30 BDEERN C[C@@H](c1cccc(C#CCO)c1)N1CCCC1=O ZINC000049591017 176016441 /nfs/dbraw/zinc/01/64/41/176016441.db2.gz HWQFRJFGMBGBHJ-LBPRGKRZSA-N 0 0 243.306 1.714 10 30 BDEERN C[C@@H]1CCCC[C@H]1OCC/C(N)=N/O ZINC000019434474 176089418 /nfs/dbraw/zinc/08/94/18/176089418.db2.gz YMNIQJQTQRBEIH-RKDXNWHRSA-N 0 0 200.282 1.718 10 30 BDEERN C[C@@H]1CCCN1C(=O)c1cccc(/C(N)=N/O)c1 ZINC000037912443 176107292 /nfs/dbraw/zinc/10/72/92/176107292.db2.gz VTJHFPQBHGTYFL-SECBINFHSA-N 0 0 247.298 1.406 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@H](N2CCNC(=O)C2(C)C)C1 ZINC000104142267 176194971 /nfs/dbraw/zinc/19/49/71/176194971.db2.gz CKXLNNHOAPAPCF-GRYCIOLGSA-N 0 0 249.358 1.525 10 30 BDEERN C[C@@H]1CN(Cc2ccc(/C(N)=N/O)cc2)CCO1 ZINC000019440830 176302839 /nfs/dbraw/zinc/30/28/39/176302839.db2.gz NCYHQWHCMIAIBQ-SNVBAGLBSA-N 0 0 249.314 1.002 10 30 BDEERN C[C@@H]1CN(Cc2ccccc2/C(N)=N/O)CCO1 ZINC000019517946 176305718 /nfs/dbraw/zinc/30/57/18/176305718.db2.gz MSGUYCKKRNFUKJ-SNVBAGLBSA-N 0 0 249.314 1.002 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)N(C)c1cccc(/C(N)=N/O)c1 ZINC000059952693 176384474 /nfs/dbraw/zinc/38/44/74/176384474.db2.gz NFSKUOWBBVIACC-KCJUWKMLSA-N 0 0 247.298 1.400 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)c1sccc1N ZINC000040331700 176552078 /nfs/dbraw/zinc/55/20/78/176552078.db2.gz PFBDWHPLBIYSTO-SSDOTTSWSA-N 0 0 223.301 1.562 10 30 BDEERN C[C@H](C#N)N(C)CC(=O)N1CCCCCC1 ZINC000045144109 176554934 /nfs/dbraw/zinc/55/49/34/176554934.db2.gz ZPSVOYWNNCHOFD-LLVKDONJSA-N 0 0 223.320 1.233 10 30 BDEERN C[C@H]1C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C ZINC000095756391 177060632 /nfs/dbraw/zinc/06/06/32/177060632.db2.gz SAGXHNJYGHDMQI-JGVFFNPUSA-N 0 0 224.260 1.334 10 30 BDEERN C[C@H]1CC(=O)N(Cc2cccc(C#CCO)c2)C1 ZINC000062817504 177061934 /nfs/dbraw/zinc/06/19/34/177061934.db2.gz IPHWPMFDONLZDC-LBPRGKRZSA-N 0 0 243.306 1.399 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000076099526 177346264 /nfs/dbraw/zinc/34/62/64/177346264.db2.gz GTDGMSWAQHOIEM-KWQFWETISA-N 0 0 243.266 1.021 10 30 BDEERN C[C@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235580047 177350859 /nfs/dbraw/zinc/35/08/59/177350859.db2.gz SJYFAPMTCRGKHI-BQBZGAKWSA-N 0 0 218.216 1.682 10 30 BDEERN C[C@H]1OCCC[C@H]1C(=O)Nc1nn(C)cc1C#N ZINC000191914510 177397544 /nfs/dbraw/zinc/39/75/44/177397544.db2.gz NFXFESFKOQOOOL-PSASIEDQSA-N 0 0 248.286 1.045 10 30 BDEERN C[S@](=O)c1sc(C#N)c(Cl)c1C#N ZINC000034227316 177498012 /nfs/dbraw/zinc/49/80/12/177498012.db2.gz YWIGZOISJQJKDS-CYBMUJFWSA-N 0 0 230.701 1.882 10 30 BDEERN N#Cc1cc([N+](=O)[O-])c(N)cc1Br ZINC000306845353 229398675 /nfs/dbraw/zinc/39/86/75/229398675.db2.gz GMCUASJXHHJEMI-UHFFFAOYSA-N 0 0 242.032 1.811 10 30 BDEERN C[C@@H]1C[C@@H](CNc2ccncc2C#N)C[C@H](C)O1 ZINC000557670565 322940935 /nfs/dbraw/zinc/94/09/35/322940935.db2.gz DIJDDVKFYFWBKL-ZSBIGDGJSA-N 0 0 245.326 1.991 10 30 BDEERN C=CCCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398683465 262765669 /nfs/dbraw/zinc/76/56/69/262765669.db2.gz LJNNFZJMOSRRAD-QJPTWQEYSA-N 0 0 223.316 1.572 10 30 BDEERN C[C@H]1CC[C@H](C(=O)NCc2cccc(C#N)c2)O1 ZINC000127805212 323005755 /nfs/dbraw/zinc/00/57/55/323005755.db2.gz OHYDXIJRULCXCZ-GXFFZTMASA-N 0 0 244.294 1.742 10 30 BDEERN C#CCN(C(=O)[C@H]1OCC[C@H]1C)C1CCCC1 ZINC000160353522 323065319 /nfs/dbraw/zinc/06/53/19/323065319.db2.gz RGDURPSWDNMJJN-YPMHNXCESA-N 0 0 235.327 1.816 10 30 BDEERN N#Cc1ccccc1[C@@H]1CNC(=O)C12CCC2 ZINC000536951693 323957227 /nfs/dbraw/zinc/95/72/27/323957227.db2.gz UVVVBQSKKFQBMK-LBPRGKRZSA-N 0 0 226.279 1.942 10 30 BDEERN CCN(CCC#N)C(=O)[C@H]1CC[C@H](C)O1 ZINC000130647968 325076439 /nfs/dbraw/zinc/07/64/39/325076439.db2.gz JKMQADYFZCXEIM-VHSXEESVSA-N 0 0 210.277 1.316 10 30 BDEERN C[C@@H]1C[C@@H](C(=O)N[C@@H](C#N)C2CC2)C[C@H](C)O1 ZINC000246491501 325567683 /nfs/dbraw/zinc/56/76/83/325567683.db2.gz PHCLGUBHACQNBL-QCMRWSPLSA-N 0 0 236.315 1.608 10 30 BDEERN C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000252659919 325689806 /nfs/dbraw/zinc/68/98/06/325689806.db2.gz MFMMBIXDVWNZLN-XWLWVQCSSA-N 0 0 222.288 1.220 10 30 BDEERN C#CCN(Cc1nnc(CC)n1C)C1CCCC1 ZINC000155854024 326212967 /nfs/dbraw/zinc/21/29/67/326212967.db2.gz JQOFSBVYVKIKDE-UHFFFAOYSA-N 0 0 246.358 1.755 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N(C)c1cccc(C#N)c1 ZINC000159331243 326398704 /nfs/dbraw/zinc/39/87/04/326398704.db2.gz BWGJQAWNEYIDKE-MFKMUULPSA-N 0 0 244.294 1.946 10 30 BDEERN COC(=O)[C@@H]1CCCN(C[C@H](C#N)CCC#N)C1 ZINC000112560294 488119116 /nfs/dbraw/zinc/11/91/16/488119116.db2.gz HCDXLJGTCWEDBY-NWDGAFQWSA-N 0 0 249.314 1.315 10 30 BDEERN CN[C@H](C#N)CSCc1occc1C ZINC000757165615 582547227 /nfs/dbraw/zinc/54/72/27/582547227.db2.gz MSJXXHVJHDLGKC-SECBINFHSA-N 0 0 210.302 1.933 10 30 BDEERN CC(=NO)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000242718257 519351448 /nfs/dbraw/zinc/35/14/48/519351448.db2.gz XHJCYRIQWZMLHM-CYBMUJFWSA-N 0 0 234.299 1.738 10 30 BDEERN CC(=O)N[C@@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000408101937 534581930 /nfs/dbraw/zinc/58/19/30/534581930.db2.gz WOCOUTSTWKQZCZ-GFCCVEGCSA-N 0 0 244.298 1.058 10 30 BDEERN COC(=O)CC[C@@H](C#N)c1cccc(C)n1 ZINC000057354496 523111039 /nfs/dbraw/zinc/11/10/39/523111039.db2.gz YDSGCIWXCZRNCF-JTQLQIEISA-N 0 0 218.256 1.950 10 30 BDEERN C=CCN(CCO)c1nc(C)nc2c1CCCC2 ZINC000302114369 534832977 /nfs/dbraw/zinc/83/29/77/534832977.db2.gz VOWGZYDKIGSTTL-UHFFFAOYSA-N 0 0 247.342 1.649 10 30 BDEERN C=CCN(CCO)c1ccc(F)cc1C#N ZINC000135510541 534833861 /nfs/dbraw/zinc/83/38/61/534833861.db2.gz KDNYTVHONFPXAF-UHFFFAOYSA-N 0 0 220.247 1.682 10 30 BDEERN O=C(ON=C1C=CC(=O)C=C1)c1cccs1 ZINC000026444353 526432996 /nfs/dbraw/zinc/43/29/96/526432996.db2.gz WGYYJHAKQGTBLF-UHFFFAOYSA-N 0 0 233.248 1.956 10 30 BDEERN N#CC1(c2ncccn2)CCC(=O)CC1 ZINC000145057267 526438519 /nfs/dbraw/zinc/43/85/19/526438519.db2.gz ZIKKKIWXEOXJAG-UHFFFAOYSA-N 0 0 201.229 1.381 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(C)(C)C ZINC000491750882 527403580 /nfs/dbraw/zinc/40/35/80/527403580.db2.gz VTAZNVKKFPIPOW-VWYCJHECSA-N 0 0 223.316 1.718 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401887551 529347759 /nfs/dbraw/zinc/34/77/59/529347759.db2.gz FQHUAJUGHJJJEO-JFGNBEQYSA-N 0 0 224.304 1.156 10 30 BDEERN CC[C@@](C)(C#N)C(=O)NCCn1cc(C)cn1 ZINC000233956566 535971626 /nfs/dbraw/zinc/97/16/26/535971626.db2.gz HNVXGLNICUBCDE-LBPRGKRZSA-N 0 0 234.303 1.248 10 30 BDEERN CO[C@H]1CCc2nc(N)c(C#N)cc2C1 ZINC000725245732 538002382 /nfs/dbraw/zinc/00/23/82/538002382.db2.gz MAMQEBFUHKDZFG-VIFPVBQESA-N 0 0 203.245 1.039 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@@H](CC(C)C)NC1=S ZINC000757134248 582510146 /nfs/dbraw/zinc/51/01/46/582510146.db2.gz MWSUJZXXHCEQSM-RKDXNWHRSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H]([C@@H](C)CC)NC1=S ZINC000757134009 582510677 /nfs/dbraw/zinc/51/06/77/582510677.db2.gz KGTQWLCOIDGEOI-YIZRAAEISA-N 0 0 226.345 1.692 10 30 BDEERN N#Cc1cn(-c2ccc(O)cc2)nc1N ZINC000757170453 582550720 /nfs/dbraw/zinc/55/07/20/582550720.db2.gz GELWHTJGUYCYJP-UHFFFAOYSA-N 0 0 200.201 1.032 10 30 BDEERN COC(=O)[C@H]1O[C@@]12CCc1cc(F)ccc12 ZINC000166578108 582641595 /nfs/dbraw/zinc/64/15/95/582641595.db2.gz VOECTBPQYJDXSB-ZYHUDNBSSA-N 0 0 222.215 1.539 10 30 BDEERN C=CCOCn1nc(CC)c(N)c1CC ZINC000707357682 582965201 /nfs/dbraw/zinc/96/52/01/582965201.db2.gz PTNKZPFKECDYEP-UHFFFAOYSA-N 0 0 209.293 1.750 10 30 BDEERN COC(=O)N1C=C(C(=O)C(F)(F)F)CCC1 ZINC000201046590 583141415 /nfs/dbraw/zinc/14/14/15/583141415.db2.gz FRIWAWQSGQHMKL-UHFFFAOYSA-N 0 0 237.177 1.864 10 30 BDEERN COC[C@@H](C)C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000103635580 586168570 /nfs/dbraw/zinc/16/85/70/586168570.db2.gz NCQWXFUTTZEROG-VXNVDRBHSA-N 0 0 238.312 1.910 10 30 BDEERN C=C[C@@H](C)NC(=S)NCCCCOC ZINC000757135189 586426847 /nfs/dbraw/zinc/42/68/47/586426847.db2.gz RJUMBDXSUSIUNU-SECBINFHSA-N 0 0 216.350 1.452 10 30 BDEERN SCc1cnc2cnc(Br)cn12 ZINC000757161400 586430911 /nfs/dbraw/zinc/43/09/11/586430911.db2.gz YRQFWOPBWNTSAC-UHFFFAOYSA-N 0 0 244.117 1.922 10 30 BDEERN O=C1Nc2c(cc(F)cc2F)[C@H]1S ZINC000757160998 586432171 /nfs/dbraw/zinc/43/21/71/586432171.db2.gz VFXLOVKBMVXREX-SSDOTTSWSA-N 0 0 201.197 1.888 10 30 BDEERN C#CC[C@@H](C)Nc1nc(C(=O)OCC)co1 ZINC000123130697 589665512 /nfs/dbraw/zinc/66/55/12/589665512.db2.gz BQUWXLVGJYRMMG-MRVPVSSYSA-N 0 0 222.244 1.675 10 30 BDEERN C=C(Cl)COC(=O)[C@H](O)[C@@H](C)CC ZINC000308284860 631263280 /nfs/dbraw/zinc/26/32/80/631263280.db2.gz CWAYUTLJGAGAMI-POYBYMJQSA-N 0 0 206.669 1.689 10 30 BDEERN CC#CCNc1cc(C(=O)OC)ccn1 ZINC000234584205 631642215 /nfs/dbraw/zinc/64/22/15/631642215.db2.gz FBBPXCYGELGWCZ-UHFFFAOYSA-N 0 0 204.229 1.303 10 30 BDEERN C=C(Cl)CNCc1c(C)nn(C)c1N(C)C ZINC000309479763 633145993 /nfs/dbraw/zinc/14/59/93/633145993.db2.gz STYVLJARWCMEBZ-UHFFFAOYSA-N 0 0 242.754 1.637 10 30 BDEERN CN(Cc1cccc(C#N)c1)C(=O)n1ccnc1 ZINC000031661360 639064313 /nfs/dbraw/zinc/06/43/13/639064313.db2.gz BEAGNHNCZXRJQP-UHFFFAOYSA-N 0 0 240.266 1.855 10 30 BDEERN CC(C)(C)N=Cc1nn[nH]c1[Si](C)(C)C ZINC000221832742 640426244 /nfs/dbraw/zinc/42/62/44/640426244.db2.gz CEMDCBFMDYINBO-YRNVUSSQSA-N 0 0 224.384 1.567 10 30 BDEERN Cc1cnc(CN[C@H]2CCCC[C@@H]2C#N)cn1 ZINC000061321035 640952757 /nfs/dbraw/zinc/95/27/57/640952757.db2.gz VLOAJXZDYTUFOB-YPMHNXCESA-N 0 0 230.315 1.957 10 30 BDEERN CCCCCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000171484183 640978298 /nfs/dbraw/zinc/97/82/98/640978298.db2.gz GMUZBUAWSNODTQ-JTQLQIEISA-N 0 0 227.304 1.636 10 30 BDEERN COC1CC(Nc2ccc(C#N)nc2)C1 ZINC000230600484 641072053 /nfs/dbraw/zinc/07/20/53/641072053.db2.gz WDTZZNMAFDYVRQ-UHFFFAOYSA-N 0 0 203.245 1.543 10 30 BDEERN N#Cc1cc(N[C@@H]2CCCC[C@H]2CO)ccn1 ZINC000231319424 641161427 /nfs/dbraw/zinc/16/14/27/641161427.db2.gz DQSZCDOIFHBSDV-GXFFZTMASA-N 0 0 231.299 1.916 10 30 BDEERN C=CCCOCCNC(=O)n1ccnc1 ZINC000231848374 641208424 /nfs/dbraw/zinc/20/84/24/641208424.db2.gz WSJUIQHLTKXZEI-UHFFFAOYSA-N 0 0 209.249 1.034 10 30 BDEERN C#CCCCNC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000174123065 641244420 /nfs/dbraw/zinc/24/44/20/641244420.db2.gz LCUZZEMFEQVGIX-GHMZBOCLSA-N 0 0 224.304 1.267 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CCO[C@H]1CC ZINC000233938106 642710028 /nfs/dbraw/zinc/71/00/28/642710028.db2.gz NAWTTWVUPLUVBF-IUCAKERBSA-N 0 0 217.696 1.670 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1cccc(F)c1 ZINC000068925606 642810906 /nfs/dbraw/zinc/81/09/06/642810906.db2.gz LMAHIOPBNNFCOQ-VUHVRTRXSA-N 0 0 218.231 1.867 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)Nc1ccc(C#N)cn1 ZINC000234153102 643540809 /nfs/dbraw/zinc/54/08/09/643540809.db2.gz WKIRSRHNDRMUKP-GHMZBOCLSA-N 0 0 245.282 1.707 10 30 BDEERN C[C@@H](O)[C@H](C)NC(=O)C1(C#N)CCCCC1 ZINC000346457786 643571172 /nfs/dbraw/zinc/57/11/72/643571172.db2.gz GOBBYCIVFQJUBJ-VHSXEESVSA-N 0 0 224.304 1.346 10 30 BDEERN N/C(=N/O)c1ncc(Cl)cc1Cl ZINC000086782924 644471378 /nfs/dbraw/zinc/47/13/78/644471378.db2.gz MULIVEWZRDAKAK-UHFFFAOYSA-N 0 0 206.032 1.483 10 30 BDEERN COC(=O)Nc1cccc(C(=O)N[C@H](C)C#N)c1 ZINC000103075405 644539891 /nfs/dbraw/zinc/53/98/91/644539891.db2.gz BPCNXLSFUNMRFR-MRVPVSSYSA-N 0 0 247.254 1.507 10 30 BDEERN COC(=O)[C@H]1CN(c2ccnc(C#N)c2)C[C@@H]1C ZINC000095017889 644737491 /nfs/dbraw/zinc/73/74/91/644737491.db2.gz XVROTBDVGYEPAA-CABZTGNLSA-N 0 0 245.282 1.199 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000252666915 644873697 /nfs/dbraw/zinc/87/36/97/644873697.db2.gz CTIFETMSXHQVOY-ADEWGFFLSA-N 0 0 214.268 1.818 10 30 BDEERN C#C[C@@H](CC)Nc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000229995837 711840072 /nfs/dbraw/zinc/84/00/72/711840072.db2.gz MWWZQMCTCOTWAD-JTQLQIEISA-N 0 0 218.256 1.912 10 30 BDEERN Cc1nc(C)c(CN[C@H]2CCC[C@@H]2C#N)[nH]1 ZINC000724790029 711614925 /nfs/dbraw/zinc/61/49/25/711614925.db2.gz IILQYUKCFLEUKC-MNOVXSKESA-N 0 0 218.304 1.808 10 30 BDEERN C[C@]1(Nc2ccnc(C#N)c2)CCCOC1 ZINC000235761060 711667829 /nfs/dbraw/zinc/66/78/29/711667829.db2.gz ITUBCPSGHJNSSE-LBPRGKRZSA-N 0 0 217.272 1.934 10 30 BDEERN C#CCN(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700537887 711996648 /nfs/dbraw/zinc/99/66/48/711996648.db2.gz MQURWHXTUDBWDW-ZDUSSCGKSA-N 0 0 229.279 1.220 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700637834 712003619 /nfs/dbraw/zinc/00/36/19/712003619.db2.gz IMHNJOHYWHRAIA-ZWNOBZJWSA-N 0 0 244.294 1.404 10 30 BDEERN N#Cc1sc(N2CC=CCN2)nc1Cl ZINC000705253035 712126588 /nfs/dbraw/zinc/12/65/88/712126588.db2.gz QJAMKUDXKIKPID-UHFFFAOYSA-N 0 0 226.692 1.549 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)/C=C/c1cccnc1 ZINC000706369741 712144589 /nfs/dbraw/zinc/14/45/89/712144589.db2.gz ACCUAXSTPLVLRB-VFZNBBLXSA-N 0 0 241.294 1.903 10 30 BDEERN CSC1CC(NC(=O)c2ccc(C#N)cn2)C1 ZINC000707297912 712169129 /nfs/dbraw/zinc/16/91/29/712169129.db2.gz ONVKZYIUGMYNAV-UHFFFAOYSA-N 0 0 247.323 1.577 10 30 BDEERN C[C@@H](Nc1cccc(F)c1C#N)c1cn(C)nn1 ZINC000715845620 712536033 /nfs/dbraw/zinc/53/60/33/712536033.db2.gz UJUXLROWRIIFDP-MRVPVSSYSA-N 0 0 245.261 1.999 10 30 BDEERN C=C(Br)CN[C@H](C)c1cn(C)nn1 ZINC000715874982 712538027 /nfs/dbraw/zinc/53/80/27/712538027.db2.gz CFPDWVDCUWENIX-SSDOTTSWSA-N 0 0 245.124 1.374 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(CSC)CC1 ZINC000719231691 712800882 /nfs/dbraw/zinc/80/08/82/712800882.db2.gz KJBMZASOYAKZQD-JTQLQIEISA-N 0 0 229.345 1.701 10 30 BDEERN C[C@@H](Nc1ncccc1C#N)c1cn(C)nn1 ZINC000720591861 712856143 /nfs/dbraw/zinc/85/61/43/712856143.db2.gz QNNMTMICHAVJKC-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN C#CCCCCC[N@@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000686682013 976115501 /nfs/dbraw/zinc/11/55/01/976115501.db2.gz IDMLXNLUDYAIDN-TXEJJXNPSA-N 0 0 223.316 1.975 10 30 BDEERN C[C@@H]1C[N@H+](CCCC#N)C[C@H]1CC(=O)[O-] ZINC000722625520 978153060 /nfs/dbraw/zinc/15/30/60/978153060.db2.gz AFGGIGKSXJSLEE-NXEZZACHSA-N 0 0 210.277 1.333 10 30 BDEERN C=CCCCCC[NH2+][C@@](C)(COC)C(=O)[O-] ZINC000328562779 971504036 /nfs/dbraw/zinc/50/40/36/971504036.db2.gz IKOZXAHPHDHWND-LBPRGKRZSA-N 0 0 229.320 1.812 10 30 BDEERN C=C[C@H]([NH2+]CC1(OC)CCCC1)C(=O)[O-] ZINC000379946486 971666629 /nfs/dbraw/zinc/66/66/29/971666629.db2.gz QYZNVBJAIZAIEF-VIFPVBQESA-N 0 0 213.277 1.174 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC1(CC#N)CC1 ZINC000397058284 951510998 /nfs/dbraw/zinc/51/09/98/951510998.db2.gz BSSNOUKYMNBQHM-MNOVXSKESA-N 0 0 236.315 1.865 10 30 BDEERN CC(C)(C)C[N@H+](CCCC#N)CC(=O)[O-] ZINC000692600379 954702461 /nfs/dbraw/zinc/70/24/61/954702461.db2.gz PCBMGFRJSGUTOK-UHFFFAOYSA-N 0 0 212.293 1.723 10 30 BDEERN C[C@H]1CC[N@H+](CCCC#N)C[C@H]1C(=O)[O-] ZINC000693470136 954756355 /nfs/dbraw/zinc/75/63/55/954756355.db2.gz MUPLJJCASSODQG-VHSXEESVSA-N 0 0 210.277 1.333 10 30 BDEERN C#CC[C@H](COC)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000716845992 955136981 /nfs/dbraw/zinc/13/69/81/955136981.db2.gz JGTQSUGPBDNJJU-CYBMUJFWSA-N 0 0 247.294 1.513 10 30 BDEERN CCC[N@H+](CC(=O)[O-])Cc1cncc(C#N)c1 ZINC000721585774 955189137 /nfs/dbraw/zinc/18/91/37/955189137.db2.gz PSCOSDHQIGWRLC-UHFFFAOYSA-N 0 0 233.271 1.250 10 30 BDEERN C#CCN(CCOCc1ccccc1)CC(=O)[O-] ZINC000381080267 968086936 /nfs/dbraw/zinc/08/69/36/968086936.db2.gz SKSLNWUZFGBRQM-UHFFFAOYSA-N 0 0 247.294 1.223 10 30 BDEERN C=C(C)CC[N@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC000693472066 968936631 /nfs/dbraw/zinc/93/66/31/968936631.db2.gz UOESFRNZOWNLPC-WDEREUQCSA-N 0 0 211.305 1.995 10 30 BDEERN CC[N@H+](CCC(C)(C)C#N)[C@H](C)C(=O)[O-] ZINC000707960059 969030673 /nfs/dbraw/zinc/03/06/73/969030673.db2.gz HGVUAUVHKPYELC-SECBINFHSA-N 0 0 212.293 1.721 10 30 BDEERN C#CC[N@@H+](C)Cc1cc(C(=O)[O-])sc1C ZINC000394869201 972763164 /nfs/dbraw/zinc/76/31/64/972763164.db2.gz ALQIHTCEQPPRSI-UHFFFAOYSA-N 0 0 223.297 1.820 10 30 BDEERN C=C[C@H]([NH2+]CCSCC(C)C)C(=O)[O-] ZINC000397133010 972971186 /nfs/dbraw/zinc/97/11/86/972971186.db2.gz AEPRDVMVLCJVIB-VIFPVBQESA-N 0 0 217.334 1.604 10 30 BDEERN N#CCc1ccc(C[NH2+][C@H](C(=O)[O-])C2CC2)cc1 ZINC000399106024 973192331 /nfs/dbraw/zinc/19/23/31/973192331.db2.gz IQPSPTVNDJGAKC-ZDUSSCGKSA-N 0 0 244.294 1.705 10 30 BDEERN N#CCc1ccc(C[NH2+][C@@H](C(=O)[O-])C2CC2)cc1 ZINC000399106023 973192408 /nfs/dbraw/zinc/19/24/08/973192408.db2.gz IQPSPTVNDJGAKC-CYBMUJFWSA-N 0 0 244.294 1.705 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C ZINC000695702951 976801813 /nfs/dbraw/zinc/80/18/13/976801813.db2.gz BGPJGQZMJMEBJV-KXUCPTDWSA-N 0 0 210.277 1.474 10 30 BDEERN C=CCOCCC[NH2+][C@@H](C(=O)[O-])c1ccccc1 ZINC000700897096 976989417 /nfs/dbraw/zinc/98/94/17/976989417.db2.gz FKBLVOWILQNSGO-CYBMUJFWSA-N 0 0 249.310 1.995 10 30 BDEERN N#CCCCC[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701455358 977015079 /nfs/dbraw/zinc/01/50/79/977015079.db2.gz YNPUXOGIPNYPNL-AAEUAGOBSA-N 0 0 236.315 1.867 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701516186 977021897 /nfs/dbraw/zinc/02/18/97/977021897.db2.gz SOBMTJPSUBTRSS-MDZLAQPJSA-N 0 0 236.315 1.865 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(O)(C(C)C)CC1 ZINC000710562844 977513478 /nfs/dbraw/zinc/51/34/78/977513478.db2.gz SBFCLXOMCLRAHV-SNVBAGLBSA-N 0 0 227.304 1.109 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CC[C@@H](C2CC2)O1)C(=O)[O-] ZINC000722335873 978136123 /nfs/dbraw/zinc/13/61/23/978136123.db2.gz MEUDQUHURAFMGE-VWYCJHECSA-N 0 0 225.288 1.173 10 30 BDEERN C#C[C@H]1CCCC[N@H+]1C/C=C(/C)C(=O)[O-] ZINC000885937050 980211048 /nfs/dbraw/zinc/21/10/48/980211048.db2.gz HQPGLJMTTOSZHY-BRNRAETOSA-N 0 0 207.273 1.505 10 30 BDEERN CCc1cc(C#CC(=O)OC(C)(C)C)no1 ZINC000685953853 538898700 /nfs/dbraw/zinc/89/87/00/538898700.db2.gz QEBUPQNINOPVQI-UHFFFAOYSA-N 0 0 221.256 1.930 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cscn1 ZINC000685953690 538898794 /nfs/dbraw/zinc/89/87/94/538898794.db2.gz OQDKOPYMKUZEIJ-UHFFFAOYSA-N 0 0 209.270 1.836 10 30 BDEERN COC(=O)C#C[C@@H]1CSCCS1 ZINC000685954511 538899160 /nfs/dbraw/zinc/89/91/60/538899160.db2.gz ODKYPFKFHPYHNU-SSDOTTSWSA-N 0 0 202.300 1.011 10 30 BDEERN Cc1cc(C#CC(=O)OC(C)(C)C)nn1C ZINC000685954657 538899255 /nfs/dbraw/zinc/89/92/55/538899255.db2.gz XVIXTKDDIFIELY-UHFFFAOYSA-N 0 0 220.272 1.422 10 30 BDEERN C#C[C@H]1CCCCN1CC(F)(F)CN ZINC000685956702 538899840 /nfs/dbraw/zinc/89/98/40/538899840.db2.gz ZNJSDRPVQMQHAA-VIFPVBQESA-N 0 0 202.248 1.068 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N(C)C[C@@H](C)C#N ZINC000044826484 167340931 /nfs/dbraw/zinc/34/09/31/167340931.db2.gz MGXXFFVJSMEHQT-VHSXEESVSA-N 0 0 207.277 1.400 10 30 BDEERN CCC(CC)C(=O)N(CC/C(N)=N/O)C1CC1 ZINC000042547465 168333138 /nfs/dbraw/zinc/33/31/38/168333138.db2.gz YLIHNXRGLIQRLF-UHFFFAOYSA-N 0 0 241.335 1.550 10 30 BDEERN Cc1cc2c(c(F)c1)N(CCC=O)C(=O)C2=O ZINC000062542925 178075677 /nfs/dbraw/zinc/07/56/77/178075677.db2.gz OBGAQNABZNWSNL-UHFFFAOYSA-N 0 0 235.214 1.252 10 30 BDEERN Cc1cc(N)ccc1N(CC#N)CC#N ZINC000036950080 178105026 /nfs/dbraw/zinc/10/50/26/178105026.db2.gz VAYLMDREXSRDJG-UHFFFAOYSA-N 0 0 200.245 1.431 10 30 BDEERN Cc1cc(N)ccc1SCC(=O)NCCC#N ZINC000037193951 178107011 /nfs/dbraw/zinc/10/70/11/178107011.db2.gz VWXHWZWBASLYSL-UHFFFAOYSA-N 0 0 249.339 1.699 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)Cc1ccccc1F ZINC000162707412 538924585 /nfs/dbraw/zinc/92/45/85/538924585.db2.gz DKIGIXKBGXJXSA-PWSUYJOCSA-N 0 0 224.231 1.699 10 30 BDEERN O=CCSc1ccc2c(c1)OCCO2 ZINC000019686101 538926898 /nfs/dbraw/zinc/92/68/98/538926898.db2.gz GHAIKOSVJQXIDN-UHFFFAOYSA-N 0 0 210.254 1.749 10 30 BDEERN Cc1cc(N[C@H]2CCO[C@@H]2C)cc(C#N)n1 ZINC000309934899 178190884 /nfs/dbraw/zinc/19/08/84/178190884.db2.gz ZMQHVIULAKSRNH-SKDRFNHKSA-N 0 0 217.272 1.851 10 30 BDEERN CC[C@]1(c2ccc(F)cn2)O[C@@H]1C(=O)OC ZINC000164290532 538932486 /nfs/dbraw/zinc/93/24/86/538932486.db2.gz LPKHPYZUPAHBST-MWLCHTKSSA-N 0 0 225.219 1.398 10 30 BDEERN COC(=O)C#Cc1ccc(C)c(OC)c1 ZINC000070835404 361780177 /nfs/dbraw/zinc/78/01/77/361780177.db2.gz IDECGJODSJQDHJ-UHFFFAOYSA-N 0 0 204.225 1.528 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)N1CCC(C#N)CC1 ZINC000134434772 136228528 /nfs/dbraw/zinc/22/85/28/136228528.db2.gz QZOHKBBSQPTLRK-MWLCHTKSSA-N 0 0 237.303 1.109 10 30 BDEERN Cc1ccc(-c2noc(CC#N)n2)n1C ZINC000073641271 178341916 /nfs/dbraw/zinc/34/19/16/178341916.db2.gz YIVWNUHGFINBIF-UHFFFAOYSA-N 0 0 202.217 1.450 10 30 BDEERN Cc1ccc(C#N)c(NCC(=O)N(C)C)c1 ZINC000051578917 178363449 /nfs/dbraw/zinc/36/34/49/178363449.db2.gz XLVHNIVIKPMOAD-UHFFFAOYSA-N 0 0 217.272 1.367 10 30 BDEERN Cc1ccc(/C(N)=N/O)cc1NC(=O)C(C)C ZINC000050436505 178351690 /nfs/dbraw/zinc/35/16/90/178351690.db2.gz AGXKPUHXUPCSBQ-UHFFFAOYSA-N 0 0 235.287 1.684 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CO[C@H](C)C2 ZINC000401877701 538950261 /nfs/dbraw/zinc/95/02/61/538950261.db2.gz MPXPSYXQALALRU-MIMYLULJSA-N 0 0 214.261 1.132 10 30 BDEERN CCC(CC)N(CCO)C(=O)[C@H](C)C#N ZINC000044826569 168373976 /nfs/dbraw/zinc/37/39/76/168373976.db2.gz LCAVQAXLANJUFI-SECBINFHSA-N 0 0 212.293 1.156 10 30 BDEERN CCOC(=O)[C@@H]1OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403561504 538953527 /nfs/dbraw/zinc/95/35/27/538953527.db2.gz KLRIRNOFVHXNBM-ZDFLMOLOSA-N 0 0 228.313 1.745 10 30 BDEERN COC(=O)C#Cc1cccc([N+](=O)[O-])c1 ZINC000034622761 538954560 /nfs/dbraw/zinc/95/45/60/538954560.db2.gz NYTZNCKDIZOGTR-UHFFFAOYSA-N 0 0 205.169 1.119 10 30 BDEERN Cc1ccc(C(=O)NCC/C(N)=N/O)cc1C ZINC000054154433 178405208 /nfs/dbraw/zinc/40/52/08/178405208.db2.gz UISRXLGCKQVCEO-UHFFFAOYSA-N 0 0 235.287 1.170 10 30 BDEERN CC(=O)N1CC[C@@H](c2ccccc2C#N)C1 ZINC000616612921 349603786 /nfs/dbraw/zinc/60/37/86/349603786.db2.gz ZZHRFIZACCNIMP-GFCCVEGCSA-N 0 0 214.268 1.894 10 30 BDEERN C#CC(=O)CN(C(=O)OC(C)(C)C)C1CC1 ZINC000405531934 538960051 /nfs/dbraw/zinc/96/00/51/538960051.db2.gz VCBHCPVSRPUDBE-UHFFFAOYSA-N 0 0 223.272 1.588 10 30 BDEERN C[C@H](S)C(=O)NCc1nccs1 ZINC000235558748 344001134 /nfs/dbraw/zinc/00/11/34/344001134.db2.gz WIBLNOHKAGLPKH-YFKPBYRVSA-N 0 0 202.304 1.078 10 30 BDEERN C#CC(=O)[C@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1 ZINC000406027654 538962342 /nfs/dbraw/zinc/96/23/42/538962342.db2.gz IAXQDARFMXZWCC-UWVGGRQHSA-N 0 0 235.283 1.658 10 30 BDEERN COc1cc(C[C@](C)(C#N)NC(C)=O)ccc1O ZINC000005197080 342759852 /nfs/dbraw/zinc/75/98/52/342759852.db2.gz LWNXUHPNXYVCQA-CYBMUJFWSA-N 0 0 248.282 1.362 10 30 BDEERN CN(CCC#N)CC(=O)Nc1ccccc1C#N ZINC000005913390 342771506 /nfs/dbraw/zinc/77/15/06/342771506.db2.gz BOKCAGMRQDNYRY-UHFFFAOYSA-N 0 0 242.282 1.342 10 30 BDEERN C[C@H]1CCCCCN1S(=O)(=O)CCC#N ZINC000336265920 342796808 /nfs/dbraw/zinc/79/68/08/342796808.db2.gz HSPPDMTXWOOWGB-JTQLQIEISA-N 0 0 230.333 1.494 10 30 BDEERN COC[C@]1(c2ccccc2)O[C@@H]1C(=O)OC ZINC000059442509 539013953 /nfs/dbraw/zinc/01/39/53/539013953.db2.gz XXHWYVSWGOIEAK-ZYHUDNBSSA-N 0 0 222.240 1.100 10 30 BDEERN CNC(N=N)Nc1c(Cl)cccc1Cl ZINC000059875866 342873993 /nfs/dbraw/zinc/87/39/93/342873993.db2.gz JEOHIOPTFLGRHL-UHFFFAOYSA-N 0 0 233.102 1.664 10 30 BDEERN C=C[C@H](C)Nc1cn[nH]c(=O)c1Br ZINC000165134596 342877625 /nfs/dbraw/zinc/87/76/25/342877625.db2.gz QABCCVCPEGFDJZ-YFKPBYRVSA-N 0 0 244.092 1.519 10 30 BDEERN N#Cc1cc(OC(F)(F)F)nc([N+](=O)[O-])c1 ZINC000309201816 342910766 /nfs/dbraw/zinc/91/07/66/342910766.db2.gz YNOSBSJXEDNBQI-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN C[C@H]1CNC[C@@](C#N)(NCc2ccccc2)C1 ZINC000401683534 342902607 /nfs/dbraw/zinc/90/26/07/342902607.db2.gz URPVFVIVZRGGPP-TZMCWYRMSA-N 0 0 229.327 1.668 10 30 BDEERN N#CCc1cc(C#N)cnc1OC(F)(F)F ZINC000309181645 342903869 /nfs/dbraw/zinc/90/38/69/342903869.db2.gz DMXPJEUDZSQXKK-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000309187716 342904223 /nfs/dbraw/zinc/90/42/23/342904223.db2.gz KPYPMCSXKKKQNU-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN N#Cc1cc(NN)ccc1C(F)(F)F ZINC000163877244 398326651 /nfs/dbraw/zinc/32/66/51/398326651.db2.gz FNTCMRSNDHCNIS-UHFFFAOYSA-N 0 0 201.151 1.863 10 30 BDEERN Cc1ccc([C@@H]2CN(CC#N)CCO2)o1 ZINC000158836862 398341655 /nfs/dbraw/zinc/34/16/55/398341655.db2.gz MKLPPDCUSGNYNZ-NSHDSACASA-N 0 0 206.245 1.485 10 30 BDEERN C[C@H](C#N)S(=O)(=O)C1CCCCC1 ZINC000043523003 343124919 /nfs/dbraw/zinc/12/49/19/343124919.db2.gz JKYDONCMEDDTGE-MRVPVSSYSA-N 0 0 201.291 1.646 10 30 BDEERN CC[C@H](/C(N)=N/O)n1cc(Cl)cn1 ZINC000043540705 343135918 /nfs/dbraw/zinc/13/59/18/343135918.db2.gz IKFDBRRQDOQVKR-ZCFIWIBFSA-N 0 0 202.645 1.234 10 30 BDEERN CCOC(=O)/C(=C\N)C(=O)c1ccccc1 ZINC000261492240 136281245 /nfs/dbraw/zinc/28/12/45/136281245.db2.gz OIVCIFICKCILNR-NTMALXAHSA-N 0 0 219.240 1.275 10 30 BDEERN CCCCS(=O)(=O)N1CCC[C@@H]1C#N ZINC000032629021 343239076 /nfs/dbraw/zinc/23/90/76/343239076.db2.gz VNBZLKTYJQYLSE-SECBINFHSA-N 0 0 216.306 1.104 10 30 BDEERN CC(C)=CC(=O)SCCNC(C)=O ZINC000238090294 343239783 /nfs/dbraw/zinc/23/97/83/343239783.db2.gz LXJOOZLCEPDLIZ-UHFFFAOYSA-N 0 0 201.291 1.349 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1C=CC(=O)CC1 ZINC000039093547 343381775 /nfs/dbraw/zinc/38/17/75/343381775.db2.gz QGAMBGGFAOFTCM-MRVPVSSYSA-N 0 0 211.261 1.799 10 30 BDEERN Cc1cc(=S)n(C)c2c1C(=O)C=CC2=O ZINC000039119310 343385429 /nfs/dbraw/zinc/38/54/29/343385429.db2.gz MJDAFVITCHSPNP-UHFFFAOYSA-N 0 0 219.265 1.998 10 30 BDEERN N=NC(N)Nc1c(Cl)cccc1Cl ZINC000039331956 343388675 /nfs/dbraw/zinc/38/86/75/343388675.db2.gz MWQFVNDPRKSZLB-UHFFFAOYSA-N 0 0 219.075 1.403 10 30 BDEERN O=C(NCCC1CCOCC1)c1cnns1 ZINC000329347555 136365110 /nfs/dbraw/zinc/36/51/10/136365110.db2.gz RUODGBDLGARCIW-UHFFFAOYSA-N 0 0 241.316 1.659 10 30 BDEERN C=C(Br)CN1CCN(C)[C@@H](C#N)C1 ZINC000274532991 136375388 /nfs/dbraw/zinc/37/53/88/136375388.db2.gz PZSOMCPFXWNEAE-VIFPVBQESA-N 0 0 244.136 1.035 10 30 BDEERN N#Cc1ccc(C[NH2+][C@@H]2C[C@H]2CO)s1 ZINC000379647904 343588865 /nfs/dbraw/zinc/58/88/65/343588865.db2.gz BFCRRPJFLLWJKB-OIBJUYFYSA-N 0 0 208.286 1.090 10 30 BDEERN C#CCN[C@H](C#N)c1c(F)cccc1F ZINC000051962617 166192281 /nfs/dbraw/zinc/19/22/81/166192281.db2.gz MKLYTTHJMKWASU-SNVBAGLBSA-N 0 0 206.195 1.752 10 30 BDEERN O=CCCn1cnc2ccsc2c1=O ZINC000062542639 343742765 /nfs/dbraw/zinc/74/27/65/343742765.db2.gz LOUBGUCGKZIDRC-UHFFFAOYSA-N 0 0 208.242 1.047 10 30 BDEERN Cc1[nH]nc(NC(=O)C#CBr)c1C ZINC000306203161 343760340 /nfs/dbraw/zinc/76/03/40/343760340.db2.gz OIKYFACIJXVSMI-UHFFFAOYSA-N 0 0 242.076 1.321 10 30 BDEERN C[C@@H](O)C#Cc1ccc(C(F)(F)F)cn1 ZINC000118813776 343786832 /nfs/dbraw/zinc/78/68/32/343786832.db2.gz WOKZPYCNOVRVFZ-SSDOTTSWSA-N 0 0 215.174 1.833 10 30 BDEERN C#C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C ZINC000409431956 343824503 /nfs/dbraw/zinc/82/45/03/343824503.db2.gz MQFUEFXUQVRYOP-QMMMGPOBSA-N 0 0 209.245 1.546 10 30 BDEERN C=CCN(CC=C)c1ccc(C(=O)OCC)nn1 ZINC000409429375 343805653 /nfs/dbraw/zinc/80/56/53/343805653.db2.gz KQUBCQBEJCPZCW-UHFFFAOYSA-N 0 0 247.298 1.832 10 30 BDEERN C#CCn1cc(CC#N)c(-c2cnccn2)n1 ZINC000409441194 343855313 /nfs/dbraw/zinc/85/53/13/343855313.db2.gz XIJZUIHTPNUPII-UHFFFAOYSA-N 0 0 223.239 1.039 10 30 BDEERN C#CCn1cc(CC#N)c(C(F)(F)F)n1 ZINC000409441196 343855528 /nfs/dbraw/zinc/85/55/28/343855528.db2.gz XIZRUGQVVUBEIQ-UHFFFAOYSA-N 0 0 213.162 1.601 10 30 BDEERN C#Cc1cn(C)nc1CNC(=O)OC(C)(C)C ZINC000409434629 343834467 /nfs/dbraw/zinc/83/44/67/343834467.db2.gz ZJPUYDBAXFLTKG-UHFFFAOYSA-N 0 0 235.287 1.426 10 30 BDEERN N#CCn1[n-]c(-c2cccnc2)cc1=O ZINC000409436870 343841301 /nfs/dbraw/zinc/84/13/01/343841301.db2.gz BSQLHHZQQBBGLA-UHFFFAOYSA-N 0 0 200.201 1.174 10 30 BDEERN C=CCn1c(-c2ccncc2)cc(=O)[nH]c1=O ZINC000409439390 343847498 /nfs/dbraw/zinc/84/74/98/343847498.db2.gz ROGWIEJENYNEEH-UHFFFAOYSA-N 0 0 229.239 1.197 10 30 BDEERN C#CCn1cc(CCO)c(-c2ccsc2)n1 ZINC000409438222 343849649 /nfs/dbraw/zinc/84/96/49/343849649.db2.gz KWIGNHPLFBFNSO-UHFFFAOYSA-N 0 0 232.308 1.780 10 30 BDEERN Cc1ccnc(N2CCC[C@@H](C=O)C2)c1 ZINC000054268741 343883672 /nfs/dbraw/zinc/88/36/72/343883672.db2.gz TUWXPGVUBKIWRF-LLVKDONJSA-N 0 0 204.273 1.805 10 30 BDEERN Cc1ccc(N2CCC[C@H](C=O)C2)nn1 ZINC000054268878 343883758 /nfs/dbraw/zinc/88/37/58/343883758.db2.gz UHNVEFQCRHNUPK-JTQLQIEISA-N 0 0 205.261 1.200 10 30 BDEERN Cc1ccc(N2CCC[C@@H](C=O)C2)nn1 ZINC000054268879 343883938 /nfs/dbraw/zinc/88/39/38/343883938.db2.gz UHNVEFQCRHNUPK-SNVBAGLBSA-N 0 0 205.261 1.200 10 30 BDEERN C#CCn1cc(C(=O)OC)c(C(F)(F)F)n1 ZINC000409441500 343859673 /nfs/dbraw/zinc/85/96/73/343859673.db2.gz YTJKBCVZTBRZMR-UHFFFAOYSA-N 0 0 232.161 1.322 10 30 BDEERN C#CCn1cc(CC=O)c(-c2ccccn2)n1 ZINC000409441694 343860844 /nfs/dbraw/zinc/86/08/44/343860844.db2.gz ZLDABPBRUDRWSX-UHFFFAOYSA-N 0 0 225.251 1.320 10 30 BDEERN N#C[C@H](N)c1cc2cccc3c2n(c1=O)CC3 ZINC000409443631 343862433 /nfs/dbraw/zinc/86/24/33/343862433.db2.gz QPAYEPLAZJRORC-NSHDSACASA-N 0 0 225.251 1.081 10 30 BDEERN Cc1ccnc(N2CCCC[C@@H]2C=O)c1 ZINC000054268247 343885044 /nfs/dbraw/zinc/88/50/44/343885044.db2.gz XKAXJFLDVRFSSH-LLVKDONJSA-N 0 0 204.273 1.948 10 30 BDEERN Cc1cc(N2CCCC[C@H]2C=O)ncn1 ZINC000054268374 343885217 /nfs/dbraw/zinc/88/52/17/343885217.db2.gz HGCCYDPKXYTESH-JTQLQIEISA-N 0 0 205.261 1.343 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CC[C@H](F)C1 ZINC000307159097 343910068 /nfs/dbraw/zinc/91/00/68/343910068.db2.gz IVSKYRLUURTSHT-YUMQZZPRSA-N 0 0 205.660 1.993 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)cc1 ZINC000165619644 343938176 /nfs/dbraw/zinc/93/81/76/343938176.db2.gz LEKSTQHQBCZITM-VIFPVBQESA-N 0 0 225.089 1.587 10 30 BDEERN CC#CC[C@H](O)c1c(Br)nnn1C ZINC000307562706 343942553 /nfs/dbraw/zinc/94/25/53/343942553.db2.gz WBGOGKKXPITACH-LURJTMIESA-N 0 0 244.092 1.024 10 30 BDEERN O=C(C#CBr)Nc1cccc(O)c1 ZINC000307385505 343933139 /nfs/dbraw/zinc/93/31/39/343933139.db2.gz ILAQQDYMNJAOEF-UHFFFAOYSA-N 0 0 240.056 1.687 10 30 BDEERN C=C(Br)CNc1n[nH]cc1C#N ZINC000307463021 343935581 /nfs/dbraw/zinc/93/55/81/343935581.db2.gz GKRRYCOYIDWZJG-UHFFFAOYSA-N 0 0 227.065 1.602 10 30 BDEERN C#CCNC(=O)N1CCC[C@@H](n2cc(C)cn2)C1 ZINC000111787958 344209758 /nfs/dbraw/zinc/20/97/58/344209758.db2.gz VNOTXUSCPHNJAU-GFCCVEGCSA-N 0 0 246.314 1.171 10 30 BDEERN N#CCc1cc(C#N)cc(OC(F)(F)F)n1 ZINC000309183530 344231876 /nfs/dbraw/zinc/23/18/76/344231876.db2.gz GOYRUNIOPBPSAN-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)NC1CCC1 ZINC000127918167 344202622 /nfs/dbraw/zinc/20/26/22/344202622.db2.gz GVMWCGJBQUKSRZ-SCZZXKLOSA-N 0 0 207.277 1.530 10 30 BDEERN CO[C@](C)(C(=O)N[C@H]1CCC[C@@H]1C#N)C1CC1 ZINC000408233669 344268357 /nfs/dbraw/zinc/26/83/57/344268357.db2.gz AVUVJOJUVHNHKJ-CDMKHQONSA-N 0 0 236.315 1.610 10 30 BDEERN OCCC#Cc1cccc(Br)n1 ZINC000034575195 347042748 /nfs/dbraw/zinc/04/27/48/347042748.db2.gz AOKRQTXVBFJLKX-UHFFFAOYSA-N 0 0 226.073 1.578 10 30 BDEERN O=C(NO)c1ccc(-c2ccccc2)cn1 ZINC000219734323 344290299 /nfs/dbraw/zinc/29/02/99/344290299.db2.gz FJTMAJBZOXAIPN-UHFFFAOYSA-N 0 0 214.224 1.868 10 30 BDEERN CC[C@@H](CC#N)NC(=O)N1CCC(OC)CC1 ZINC000408284347 344445022 /nfs/dbraw/zinc/44/50/22/344445022.db2.gz XIYYAEGKVRTXGH-JTQLQIEISA-N 0 0 239.319 1.499 10 30 BDEERN COC(=O)c1cc(C2CC2)[nH]c(=S)c1C#N ZINC000409438571 344462878 /nfs/dbraw/zinc/46/28/78/344462878.db2.gz DDKSWAVURKEDTF-UHFFFAOYSA-N 0 0 234.280 1.906 10 30 BDEERN COC(=O)[C@@H]1CCN(CCC#N)C[C@H]1C ZINC000408311324 344485537 /nfs/dbraw/zinc/48/55/37/344485537.db2.gz YUFMCMHQXOPQDC-NXEZZACHSA-N 0 0 210.277 1.031 10 30 BDEERN C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000321108419 344497903 /nfs/dbraw/zinc/49/79/03/344497903.db2.gz NVQBSQPGWAYKID-VLEAKVRGSA-N 0 0 209.289 1.086 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)Cc1ccc(OCC#N)cc1 ZINC000110698062 344564029 /nfs/dbraw/zinc/56/40/29/344564029.db2.gz VACBGCBHMPXGND-MFKMUULPSA-N 0 0 244.294 1.656 10 30 BDEERN CON=C(N)c1ccc(F)cc1Cl ZINC000151720174 362428032 /nfs/dbraw/zinc/42/80/32/362428032.db2.gz PAOXVCKKTLSJLZ-UHFFFAOYSA-N 0 0 202.616 1.746 10 30 BDEERN Cc1nc(C#N)cc(C2CCOCC2)n1 ZINC000259326583 344579428 /nfs/dbraw/zinc/57/94/28/344579428.db2.gz OKOFFFYGWXCOCK-UHFFFAOYSA-N 0 0 203.245 1.551 10 30 BDEERN C/C(CS(C)(=O)=O)=N\NCc1ccccc1 ZINC000113870394 344679174 /nfs/dbraw/zinc/67/91/74/344679174.db2.gz NYTVQIFFMFXSGG-JLHYYAGUSA-N 0 0 240.328 1.197 10 30 BDEERN CSC[C@@H](C)Nc1nnccc1C#N ZINC000135546600 344746526 /nfs/dbraw/zinc/74/65/26/344746526.db2.gz BZQMNTZUOTYUBM-SSDOTTSWSA-N 0 0 208.290 1.512 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1cc[nH]c1 ZINC000259701853 344685078 /nfs/dbraw/zinc/68/50/78/344685078.db2.gz COPXGDGSOQQVFH-MWLCHTKSSA-N 0 0 217.272 1.827 10 30 BDEERN CCN1CCO[C@H](CNc2cccc(C#N)n2)C1 ZINC000158634154 344704186 /nfs/dbraw/zinc/70/41/86/344704186.db2.gz OTJBZGHTJTYYSE-GFCCVEGCSA-N 0 0 246.314 1.086 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1[C@H](C)C1(F)F ZINC000408232384 344764632 /nfs/dbraw/zinc/76/46/32/344764632.db2.gz SWLQODYUFIVBQM-DSYKOEDSSA-N 0 0 202.204 1.306 10 30 BDEERN COc1ccc(C#N)c(N)c1Br ZINC000135622355 344804323 /nfs/dbraw/zinc/80/43/23/344804323.db2.gz ZYQSURRHDSOZSB-UHFFFAOYSA-N 0 0 227.061 1.912 10 30 BDEERN CS[C@@H]1CC[C@H](NC(=O)[C@@H](C)S)C1 ZINC000235133747 344805903 /nfs/dbraw/zinc/80/59/03/344805903.db2.gz XJVRNRYCEBTZCM-GJMOJQLCSA-N 0 0 219.375 1.705 10 30 BDEERN C#C[C@@H](C)Oc1ncc(N)cc1Br ZINC000235238041 344852924 /nfs/dbraw/zinc/85/29/24/344852924.db2.gz KKROFRQELNOKLM-ZCFIWIBFSA-N 0 0 241.088 1.827 10 30 BDEERN CC#CCN1CCc2c(nc(C(C)C)n2C)C1 ZINC000119358444 344845989 /nfs/dbraw/zinc/84/59/89/344845989.db2.gz ONMBAUYVIQFXFU-UHFFFAOYSA-N 0 0 231.343 1.925 10 30 BDEERN CC[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)O1 ZINC000408244021 344885167 /nfs/dbraw/zinc/88/51/67/344885167.db2.gz CEIRXLLSEUITKQ-IRCOFANPSA-N 0 0 236.315 1.752 10 30 BDEERN Cn1cc(C[C@@]2(C#N)CCCS2)cn1 ZINC000166475978 344904727 /nfs/dbraw/zinc/90/47/27/344904727.db2.gz WPFHAPITQJDTNK-SNVBAGLBSA-N 0 0 207.302 1.752 10 30 BDEERN N#CCc1c(OC(F)(F)F)cncc1[N+](=O)[O-] ZINC000514262471 344908211 /nfs/dbraw/zinc/90/82/11/344908211.db2.gz XVSZEQVTPDUGRY-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN C#C[C@H](C)Oc1nc(N)cc(Br)n1 ZINC000235535014 344933377 /nfs/dbraw/zinc/93/33/77/344933377.db2.gz GTYRJYGTDHDEAJ-YFKPBYRVSA-N 0 0 242.076 1.222 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(C)C(C)(C)OC ZINC000301024500 537877236 /nfs/dbraw/zinc/87/72/36/537877236.db2.gz RHAPBAZQNPNTPV-NEPJUHHUSA-N 0 0 230.304 1.912 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCCSC1 ZINC000235562223 344943602 /nfs/dbraw/zinc/94/36/02/344943602.db2.gz LUUNBZNNRKPKIG-BQBZGAKWSA-N 0 0 205.348 1.317 10 30 BDEERN C[C@H]1CCN(C(=O)CCS)[C@@H](C)C1 ZINC000235582462 344947797 /nfs/dbraw/zinc/94/77/97/344947797.db2.gz BDVWTVHVXHNUJU-IUCAKERBSA-N 0 0 201.335 1.953 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)c(F)c1 ZINC000238581016 345083880 /nfs/dbraw/zinc/08/38/80/345083880.db2.gz UTXRZSNKJFBDMH-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1ccc(Br)cc1C(N)=O ZINC000238594143 345086133 /nfs/dbraw/zinc/08/61/33/345086133.db2.gz LRMBNFALRAYIJS-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)nc1N ZINC000238669384 345105278 /nfs/dbraw/zinc/10/52/78/345105278.db2.gz VADIWDQQRDBNHP-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN CCCN(CC#N)C(=O)[C@H]1CCCO[C@@H]1C ZINC000408327381 345170530 /nfs/dbraw/zinc/17/05/30/345170530.db2.gz CHUNYNVYOIXAJL-MNOVXSKESA-N 0 0 224.304 1.564 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@@H]2C#N)n2ncnc2n1 ZINC000408327633 345173937 /nfs/dbraw/zinc/17/39/37/345173937.db2.gz FPUCQZAENXGDBP-NXEZZACHSA-N 0 0 242.286 1.537 10 30 BDEERN Cc1cn2nc(N[C@H]3CCC[C@@H]3C#N)sc2n1 ZINC000408330093 345182047 /nfs/dbraw/zinc/18/20/47/345182047.db2.gz PMKGAPZFOACWKV-BDAKNGLRSA-N 0 0 247.327 1.625 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1=CCOCC1 ZINC000408313798 345124861 /nfs/dbraw/zinc/12/48/61/345124861.db2.gz MZZDHXXXERQOME-MNOVXSKESA-N 0 0 220.272 1.142 10 30 BDEERN CCc1nn(C)cc1CNc1ccc(C#N)nn1 ZINC000092959851 345649168 /nfs/dbraw/zinc/64/91/68/345649168.db2.gz ADVZWTMQWNFGSL-UHFFFAOYSA-N 0 0 242.286 1.256 10 30 BDEERN COC(=O)C#Cc1ccc(C(F)(F)F)cn1 ZINC000161739561 345693980 /nfs/dbraw/zinc/69/39/80/345693980.db2.gz SSQWSFRESOAJQU-UHFFFAOYSA-N 0 0 229.157 1.625 10 30 BDEERN C=C(C)[C@H](Nc1cccc(C)c1)C(N)=O ZINC000158877205 345738876 /nfs/dbraw/zinc/73/88/76/345738876.db2.gz YXRFECJOZPOHEM-NSHDSACASA-N 0 0 204.273 1.837 10 30 BDEERN COC(=O)C[C@H]1C/C(=N\O)c2ccc(OC)cc21 ZINC000034183106 345818772 /nfs/dbraw/zinc/81/87/72/345818772.db2.gz BFPSZKAAMVVPPF-AQUFRFDZSA-N 0 0 249.266 1.924 10 30 BDEERN C=C1CC(C(=O)OC)(C(=O)OC)C[C@@H]1C ZINC000136882121 345800309 /nfs/dbraw/zinc/80/03/09/345800309.db2.gz MVMGYDLVBWKIRO-QMMMGPOBSA-N 0 0 212.245 1.305 10 30 BDEERN CCOC(=O)C(C(C)=O)=C1CCCCN1 ZINC000137601411 345846978 /nfs/dbraw/zinc/84/69/78/345846978.db2.gz KGBPYVJWVIAJQB-MDZDMXLPSA-N 0 0 211.261 1.166 10 30 BDEERN C=CC[C@](N)(Cc1ccccc1)C(=O)OC ZINC000034486914 345835829 /nfs/dbraw/zinc/83/58/29/345835829.db2.gz FADVTBSEGDYGBH-ZDUSSCGKSA-N 0 0 219.284 1.676 10 30 BDEERN CC(C)(C)[S@@](=O)N=C1CCOCC1 ZINC000143352406 345899049 /nfs/dbraw/zinc/89/90/49/345899049.db2.gz MWOPTWZOLLLPNB-ZDUSSCGKSA-N 0 0 203.307 1.700 10 30 BDEERN N/C(CN1CCC[C@@H](C(F)(F)F)C1)=N\O ZINC000082237849 345906245 /nfs/dbraw/zinc/90/62/45/345906245.db2.gz QBKRYZHYODMWOS-ZCFIWIBFSA-N 0 0 225.214 1.007 10 30 BDEERN CN(CC=O)C(=O)CCc1ccc(C#N)cc1 ZINC000145650982 345940331 /nfs/dbraw/zinc/94/03/31/345940331.db2.gz LSSVHJPPPWLIPF-UHFFFAOYSA-N 0 0 230.267 1.148 10 30 BDEERN CN(C)/C=C/C(=O)c1cnn2ccccc12 ZINC000147031070 345995601 /nfs/dbraw/zinc/99/56/01/345995601.db2.gz ZDAMDVNSZXEBHP-SOFGYWHQSA-N 0 0 215.256 1.592 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000586522605 346033937 /nfs/dbraw/zinc/03/39/37/346033937.db2.gz CBGLBHMUOGNHLU-JBLDHEPKSA-N 0 0 224.304 1.346 10 30 BDEERN N#C[C@H](CN1CCOC1=O)C(F)(F)F ZINC000236127778 346193837 /nfs/dbraw/zinc/19/38/37/346193837.db2.gz ALDWGJLRZPSCJY-RXMQYKEDSA-N 0 0 208.139 1.141 10 30 BDEERN CC(C)(C)[S@@](=O)/N=C/c1ccccn1 ZINC000034415591 346269475 /nfs/dbraw/zinc/26/94/75/346269475.db2.gz AIPSJOUYSQXOGI-BCNIOPEESA-N 0 0 210.302 1.963 10 30 BDEERN Cc1cccc(C)c1OCC[C@@H](N)C#N ZINC000019666639 179046904 /nfs/dbraw/zinc/04/69/04/179046904.db2.gz KVEJCIGDLVJBTM-LLVKDONJSA-N 0 0 204.273 1.923 10 30 BDEERN C=CCCOCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300710841 346374000 /nfs/dbraw/zinc/37/40/00/346374000.db2.gz HDULRVCPXZBLMK-ZSBIGDGJSA-N 0 0 223.316 1.741 10 30 BDEERN N#Cc1nccnc1OCC(F)(F)F ZINC000054379555 346436495 /nfs/dbraw/zinc/43/64/95/346436495.db2.gz DYBANFOFINBPQS-UHFFFAOYSA-N 0 0 203.123 1.289 10 30 BDEERN CN(CC=O)C(=O)CCOCCc1ccccc1 ZINC000165798885 346658460 /nfs/dbraw/zinc/65/84/60/346658460.db2.gz PHLUZDQEMGICQT-UHFFFAOYSA-N 0 0 249.310 1.293 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1cccc(OC)c1 ZINC000019836142 187370654 /nfs/dbraw/zinc/37/06/54/187370654.db2.gz MCDAGZXBNNELFU-LLVKDONJSA-N 0 0 222.240 1.458 10 30 BDEERN C=CCCC(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000127232415 133643787 /nfs/dbraw/zinc/64/37/87/133643787.db2.gz FOWLFOGVIXBTHV-GFCCVEGCSA-N 0 0 248.330 1.483 10 30 BDEERN Cc1cccc(OCCC/C(N)=N/O)c1 ZINC000019518314 179164330 /nfs/dbraw/zinc/16/43/30/179164330.db2.gz QLJOXTKLOVXQFC-UHFFFAOYSA-N 0 0 208.261 1.900 10 30 BDEERN CC(C)N(O)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000038880581 347169671 /nfs/dbraw/zinc/16/96/71/347169671.db2.gz COZKMGSPFMGBKH-UHFFFAOYSA-N 0 0 224.216 1.835 10 30 BDEERN CC[N@@H+]1CCC[C@@H]1CN(C)c1ncccc1C#N ZINC000092631294 347210966 /nfs/dbraw/zinc/21/09/66/347210966.db2.gz ODLGTCLQSQTRLI-CYBMUJFWSA-N 0 0 244.342 1.874 10 30 BDEERN CCNC(=S)NN=C1CCS[C@@H]1C ZINC000382104299 347299958 /nfs/dbraw/zinc/29/99/58/347299958.db2.gz HRALWQGDDUCASD-ZCFIWIBFSA-N 0 0 217.363 1.352 10 30 BDEERN CC1(C)CSCC(=NNC(N)=S)C1 ZINC000251104223 362838306 /nfs/dbraw/zinc/83/83/06/362838306.db2.gz AXKWKDHLETYXOF-UHFFFAOYSA-N 0 0 217.363 1.339 10 30 BDEERN Cc1ccccc1-c1nnc(NC(=N)N)s1 ZINC000028009093 179239956 /nfs/dbraw/zinc/23/99/56/179239956.db2.gz ZZAOQTXJGRCFED-UHFFFAOYSA-N 0 0 233.300 1.418 10 30 BDEERN CCOc1ccc(C2=CC(=O)C(=O)O2)cc1 ZINC000196086005 347482788 /nfs/dbraw/zinc/48/27/88/347482788.db2.gz KBXLYWLSLYBOKE-UHFFFAOYSA-N 0 0 218.208 1.552 10 30 BDEERN CC(=O)O[C@H](C=O)COCc1ccccc1 ZINC000196231239 347844273 /nfs/dbraw/zinc/84/42/73/347844273.db2.gz PUPMTSQDUVQIQC-GFCCVEGCSA-N 0 0 222.240 1.334 10 30 BDEERN CN[C@]1(C#N)CCCN(Cc2ccccc2)C1 ZINC000036904578 347970001 /nfs/dbraw/zinc/97/00/01/347970001.db2.gz LVMYNVKGKLKCST-AWEZNQCLSA-N 0 0 229.327 1.764 10 30 BDEERN Cc1c(C#N)c(N)nc2ccc([N+](=O)[O-])cc12 ZINC000725243992 537995485 /nfs/dbraw/zinc/99/54/85/537995485.db2.gz FTIJLFWJVFUFRW-UHFFFAOYSA-N 0 0 228.211 1.905 10 30 BDEERN N/C(CSc1ccc(F)cc1F)=N\O ZINC000036961409 347981558 /nfs/dbraw/zinc/98/15/58/347981558.db2.gz HKHDEGWJCSKGPZ-UHFFFAOYSA-N 0 0 218.228 1.803 10 30 BDEERN Cc1cccnc1C(=NN)NC1CCCCC1 ZINC000051813783 179358477 /nfs/dbraw/zinc/35/84/77/179358477.db2.gz URDABGXAHBJFNS-UHFFFAOYSA-N 0 0 232.331 1.933 10 30 BDEERN C[Si](C)(C)C#Cc1ccc(CO)cn1 ZINC000203930488 348239438 /nfs/dbraw/zinc/23/94/38/348239438.db2.gz BCKKBBFUHHPAMC-UHFFFAOYSA-N 0 0 205.333 1.803 10 30 BDEERN CC#CC#C/C=C1\C=C[C@]2(OC=C[C@@H]2O)O1 ZINC000004097601 187391878 /nfs/dbraw/zinc/39/18/78/187391878.db2.gz FZRGCIPZQGXDCM-NHFJXKHHSA-N 0 0 214.220 1.085 10 30 in-vitro BDEERN CN1CCC[C@H](N[C@@H]2CCCC[C@@H]2C#N)C1=O ZINC000595688240 348313914 /nfs/dbraw/zinc/31/39/14/348313914.db2.gz DBJLSGNPBVMPEF-UTUOFQBUSA-N 0 0 235.331 1.279 10 30 BDEERN Cc1nnc(CN[C@H]2CCCC[C@H]2C#N)o1 ZINC000595688577 348314076 /nfs/dbraw/zinc/31/40/76/348314076.db2.gz GAWKZWSKTRVINF-UWVGGRQHSA-N 0 0 220.276 1.550 10 30 BDEERN C=CC[C@H](O)[C@@H](C)O[C@H]1CCCCO1 ZINC000255978802 187396713 /nfs/dbraw/zinc/39/67/13/187396713.db2.gz IJOHPDPTHOMBGN-VWYCJHECSA-N 0 0 200.278 1.855 10 30 BDEERN CC(C)(C)OC(=O)NCCOCC#N ZINC000205070429 348446318 /nfs/dbraw/zinc/44/63/18/348446318.db2.gz JYPWGBAKIAOMPE-UHFFFAOYSA-N 0 0 200.238 1.051 10 30 BDEERN CC1(C)OCc2nc(N)c(C#N)cc2O1 ZINC000725246606 538008725 /nfs/dbraw/zinc/00/87/25/538008725.db2.gz ZFJSDBCIZHOQTI-UHFFFAOYSA-N 0 0 205.217 1.181 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000597339728 348720491 /nfs/dbraw/zinc/72/04/91/348720491.db2.gz NETABEMBYWZELI-GCHJQGSQSA-N 0 0 218.300 1.841 10 30 BDEERN C[C@@H](C#N)n1c2cc(N)ccc2oc1=O ZINC000725249149 538020163 /nfs/dbraw/zinc/02/01/63/538020163.db2.gz PIGVLMCSAUVQLJ-LURJTMIESA-N 0 0 203.201 1.261 10 30 BDEERN Cc1cc(=O)n([C@@H](C)CCC#N)cc1N ZINC000725249497 538021684 /nfs/dbraw/zinc/02/16/84/538021684.db2.gz FVABALMZBAMHBF-VIFPVBQESA-N 0 0 205.261 1.604 10 30 BDEERN N#C[C@@H](NC1CC1)c1ccc2c(c1)OCCO2 ZINC000020175577 187418607 /nfs/dbraw/zinc/41/86/07/187418607.db2.gz NIJHREJMLZJGQX-LLVKDONJSA-N 0 0 230.267 1.774 10 30 BDEERN C=CC[C@@H]([C@@H](C)O)S(=O)(=O)c1ccccc1 ZINC000039020490 349163872 /nfs/dbraw/zinc/16/38/72/349163872.db2.gz VIXMDAPAOKIICB-PWSUYJOCSA-N 0 0 240.324 1.786 10 30 BDEERN CC#C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000616581255 349261192 /nfs/dbraw/zinc/26/11/92/349261192.db2.gz KQKBXEZBYOVDDV-NXEZZACHSA-N 0 0 225.288 1.238 10 30 BDEERN C=CCCCN1CCOC[C@H]1c1nc(C)no1 ZINC000160928357 349345024 /nfs/dbraw/zinc/34/50/24/349345024.db2.gz IQKCLZDUJQFMQG-NSHDSACASA-N 0 0 237.303 1.718 10 30 BDEERN CCOC(C#C[C@H]1CCC[C@@H]1O)OCC ZINC000725254161 538043143 /nfs/dbraw/zinc/04/31/43/538043143.db2.gz OMZFMGQNHXCIFK-MNOVXSKESA-N 0 0 212.289 1.550 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)CCCC1 ZINC000130964576 191010514 /nfs/dbraw/zinc/01/05/14/191010514.db2.gz OEGPFMZOBPZVLG-QJPTWQEYSA-N 0 0 248.326 1.300 10 30 BDEERN Cc1ncc(C2(C#N)CCOCC2)cn1 ZINC000217353311 350051176 /nfs/dbraw/zinc/05/11/76/350051176.db2.gz ABHBVZFGGJTZDY-UHFFFAOYSA-N 0 0 203.245 1.357 10 30 BDEERN CN(Cc1cc(C#N)no1)C(=O)OC(C)(C)C ZINC000218114942 350082887 /nfs/dbraw/zinc/08/28/87/350082887.db2.gz RXEZNNMCHHMZJA-UHFFFAOYSA-N 0 0 237.259 1.913 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)Nc2ccc(C#N)cn2)O1 ZINC000131660647 191016802 /nfs/dbraw/zinc/01/68/02/191016802.db2.gz QTDVIXNGNZXTCA-SCZZXKLOSA-N 0 0 231.255 1.459 10 30 BDEERN Cc1nc([C@@H](C)S)sc1CCO ZINC000083344063 180039434 /nfs/dbraw/zinc/03/94/34/180039434.db2.gz IQIKQEYCABWPKK-ZCFIWIBFSA-N 0 0 203.332 1.977 10 30 BDEERN Cc1nc([C@H](C)S)sc1CCO ZINC000083344064 180053149 /nfs/dbraw/zinc/05/31/49/180053149.db2.gz IQIKQEYCABWPKK-LURJTMIESA-N 0 0 203.332 1.977 10 30 BDEERN C=C[C@@](C)(CCCC(C)(C)O)C[C@@H](O)CO ZINC000197164159 350139549 /nfs/dbraw/zinc/13/95/49/350139549.db2.gz XVLSCNBCEDRLQV-YPMHNXCESA-N 0 0 230.348 1.863 10 30 BDEERN C[C@H](C(=O)N[C@@H](C#N)C1CC1)C1CCOCC1 ZINC000132817322 191035167 /nfs/dbraw/zinc/03/51/67/191035167.db2.gz VTKZILBENHWIDU-CABZTGNLSA-N 0 0 236.315 1.467 10 30 BDEERN Cc1nc2sccn2c1CNC[C@@H](C)C#N ZINC000054180988 180117368 /nfs/dbraw/zinc/11/73/68/180117368.db2.gz FFGYBHBYGJKWOD-QMMMGPOBSA-N 0 0 234.328 1.954 10 30 BDEERN CC(C)[C@H](C=O)CNC(=O)OC(C)(C)C ZINC000098209735 191061346 /nfs/dbraw/zinc/06/13/46/191061346.db2.gz FCTUHRCTKMXYGY-VIFPVBQESA-N 0 0 215.293 1.982 10 30 BDEERN Cc1ncc(N)cc1C(=O)O[C@H](C)C#N ZINC000043519088 180163812 /nfs/dbraw/zinc/16/38/12/180163812.db2.gz APQMDXSFCQDCII-ZCFIWIBFSA-N 0 0 205.217 1.041 10 30 BDEERN Cc1ncc(N)cc1C(=O)O[C@@H](C)C#N ZINC000043519085 180164191 /nfs/dbraw/zinc/16/41/91/180164191.db2.gz APQMDXSFCQDCII-LURJTMIESA-N 0 0 205.217 1.041 10 30 BDEERN N#C[C@]1(C(=O)c2ccc(Cl)cc2)CO1 ZINC000104835055 191066906 /nfs/dbraw/zinc/06/69/06/191066906.db2.gz OTJMIFPDUJPPFU-SNVBAGLBSA-N 0 0 207.616 1.815 10 30 BDEERN CC#CCCN1CCO[C@H](c2nccs2)C1 ZINC000155660879 191080560 /nfs/dbraw/zinc/08/05/60/191080560.db2.gz KCACDCOQKFNCMI-NSHDSACASA-N 0 0 236.340 1.930 10 30 BDEERN Cc1nn(-c2ncccc2C#N)cc1C=O ZINC000098180758 180332248 /nfs/dbraw/zinc/33/22/48/180332248.db2.gz MWHYMCRAIVRANE-UHFFFAOYSA-N 0 0 212.212 1.260 10 30 BDEERN C=CCn1c(=O)[nH]c2ccc(Cl)nc21 ZINC000146448682 191098854 /nfs/dbraw/zinc/09/88/54/191098854.db2.gz SZWVTHCVLSZHGC-UHFFFAOYSA-N 0 0 209.636 1.564 10 30 BDEERN C[C@H]1CCC[N@H+](C2CC(C#CC(=O)[O-])C2)[C@H]1C ZINC000725265209 538091868 /nfs/dbraw/zinc/09/18/68/538091868.db2.gz OALRIRUVZQKGEB-ZSVAQUKISA-N 0 0 235.327 1.973 10 30 BDEERN Cc1nn(C)c(N(C)[C@@H](C)CC#N)c1[N+](=O)[O-] ZINC000063095988 180353501 /nfs/dbraw/zinc/35/35/01/180353501.db2.gz GPRAORQUKIYXIX-ZETCQYMHSA-N 0 0 237.263 1.375 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C2CC2)c1[N+](=O)[O-] ZINC000042549472 180353605 /nfs/dbraw/zinc/35/36/05/180353605.db2.gz XKMNOFIJERLJMO-UHFFFAOYSA-N 0 0 249.274 1.519 10 30 BDEERN N#CCn1nc(-c2cccnc2)c2c1CCC2 ZINC000409437294 350480508 /nfs/dbraw/zinc/48/05/08/350480508.db2.gz FTIOTBLMWXCYAI-UHFFFAOYSA-N 0 0 224.267 1.957 10 30 BDEERN CC(C)(C)NC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061889393 350532593 /nfs/dbraw/zinc/53/25/93/350532593.db2.gz SSWYQWIZXCGPSB-DTWKUNHWSA-N 0 0 209.293 1.776 10 30 BDEERN N#CCCC[S@](=O)c1ccccc1N ZINC000042194790 187459971 /nfs/dbraw/zinc/45/99/71/187459971.db2.gz GUNFSCHLPPKHFM-CQSZACIVSA-N 0 0 208.286 1.680 10 30 BDEERN CC(=O)N1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616600305 350779240 /nfs/dbraw/zinc/77/92/40/350779240.db2.gz FDUPXZSPUUUEKJ-CYBMUJFWSA-N 0 0 230.267 1.478 10 30 BDEERN Cc1cc(COS(C)(=O)=O)c(C)o1 ZINC000306709395 350859259 /nfs/dbraw/zinc/85/92/59/350859259.db2.gz LPYNFLCCRWJVHA-UHFFFAOYSA-N 0 0 204.247 1.373 10 30 BDEERN C/C=C/C#CC#C/C=C/C=C/[C@@H](O)CCO ZINC000005844839 187471032 /nfs/dbraw/zinc/47/10/32/187471032.db2.gz XNRITUCAPGELHK-KPMAYDIMSA-N 0 0 216.280 1.425 10 30 BDEERN Cn1ncc(C(=O)C=C=CC(C)(C)C)n1 ZINC000306728967 350897797 /nfs/dbraw/zinc/89/77/97/350897797.db2.gz OBEFFHHTXKGGAM-UHFFFAOYSA-N 0 0 205.261 1.437 10 30 BDEERN C#Cc1nc2sc(Br)nn2c1C ZINC000159719915 350979482 /nfs/dbraw/zinc/97/94/82/350979482.db2.gz YKKVQGGKZPEBTI-UHFFFAOYSA-N 0 0 242.101 1.843 10 30 BDEERN Cc1nc(=O)n(CC#N)c(C)c1Br ZINC000129176862 351002523 /nfs/dbraw/zinc/00/25/23/351002523.db2.gz BEKDAYSKYWOCDM-UHFFFAOYSA-N 0 0 242.076 1.146 10 30 BDEERN O=C[C@H](O)Cc1cccc(F)c1Cl ZINC000159905379 351025046 /nfs/dbraw/zinc/02/50/46/351025046.db2.gz ZGSZHARGLFGDKE-SSDOTTSWSA-N 0 0 202.612 1.581 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1nccnc1C#N ZINC000231662627 351051415 /nfs/dbraw/zinc/05/14/15/351051415.db2.gz PFGWKWHOVRUPTG-DTWKUNHWSA-N 0 0 202.261 1.949 10 30 BDEERN CCOC(=O)c1cncc(Cl)c1C#N ZINC000306805371 351056913 /nfs/dbraw/zinc/05/69/13/351056913.db2.gz AHBWMFHLMCBQBY-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN CC(=O)N1CCN[C@H](c2ccccc2C#N)C1 ZINC000616635142 351118772 /nfs/dbraw/zinc/11/87/72/351118772.db2.gz MUHJPEPSGPYQLR-ZDUSSCGKSA-N 0 0 229.283 1.051 10 30 BDEERN N/C(=N/O)Nc1cnn(Cc2ccccc2)c1 ZINC000306849357 351159277 /nfs/dbraw/zinc/15/92/77/351159277.db2.gz NSXOAAUJWSWLAX-UHFFFAOYSA-N 0 0 231.259 1.047 10 30 BDEERN N#Cc1cc(F)ncc1I ZINC000306854170 351177650 /nfs/dbraw/zinc/17/76/50/351177650.db2.gz ABARXDWYECYEKY-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN N#Cc1cccc([C@@H]2CN(C(N)=O)CCCO2)c1 ZINC000616650768 351185155 /nfs/dbraw/zinc/18/51/55/351185155.db2.gz KONPDRITILMLNK-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN COC(=O)N1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616639083 351141237 /nfs/dbraw/zinc/14/12/37/351141237.db2.gz MXBACSHAXQSURG-LBPRGKRZSA-N 0 0 246.266 1.698 10 30 BDEERN C#CCNc1nc(Cl)nc(C)c1[N+](=O)[O-] ZINC000137005314 351251723 /nfs/dbraw/zinc/25/17/23/351251723.db2.gz OYHDZAVQDVRLEX-UHFFFAOYSA-N 0 0 226.623 1.392 10 30 BDEERN CC(=O)N1CCOCC[C@H]1c1cccc(C#N)c1 ZINC000616656070 351201452 /nfs/dbraw/zinc/20/14/52/351201452.db2.gz HOFLPSKANKPHRG-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN C[C@H]1CCC[C@H]1CNC(=O)C#CBr ZINC000306904544 351320462 /nfs/dbraw/zinc/32/04/62/351320462.db2.gz KANJESPHKOAKAC-IUCAKERBSA-N 0 0 244.132 1.895 10 30 BDEERN C=C[C@H](C)N1CC[C@@H](C)[S@@](=O)CC1 ZINC000306919687 351329545 /nfs/dbraw/zinc/32/95/45/351329545.db2.gz FDTLMUCBSYZGTO-CWSCBRNRSA-N 0 0 201.335 1.404 10 30 BDEERN C#CCOc1ccc(C=O)cc1[N+](=O)[O-] ZINC000034937002 351350970 /nfs/dbraw/zinc/35/09/70/351350970.db2.gz YAEPNGKCTVRFFW-UHFFFAOYSA-N 0 0 205.169 1.419 10 30 BDEERN C=CCOc1nc(N)nc2ccsc21 ZINC000307026402 351434470 /nfs/dbraw/zinc/43/44/70/351434470.db2.gz JSDBGQAMPFUYNQ-UHFFFAOYSA-N 0 0 207.258 1.838 10 30 BDEERN N#Cc1ccnc(N2CCCCCC2)n1 ZINC000231895288 351442903 /nfs/dbraw/zinc/44/29/03/351442903.db2.gz LHAOQGPBZWJQGE-UHFFFAOYSA-N 0 0 202.261 1.729 10 30 BDEERN CCOC(=O)c1ccnc(Cl)c1C#N ZINC000307053574 351456876 /nfs/dbraw/zinc/45/68/76/351456876.db2.gz PZBMUSMFHJPRGH-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN C#CCn1c(C)nc([N+](=O)[O-])c1Br ZINC000307075757 351464568 /nfs/dbraw/zinc/46/45/68/351464568.db2.gz FJJORXKRGNFDGS-UHFFFAOYSA-N 0 0 244.048 1.495 10 30 BDEERN COc1cc(C2=CCCC2=O)c(F)cn1 ZINC000307133695 351493358 /nfs/dbraw/zinc/49/33/58/351493358.db2.gz NEJVKEMWZAAJNV-UHFFFAOYSA-N 0 0 207.204 1.976 10 30 BDEERN C#C[C@@H](C)Nc1nnc(C(F)F)s1 ZINC000307139743 351495338 /nfs/dbraw/zinc/49/53/38/351495338.db2.gz ASSKXYCGOLSTLI-SCSAIBSYSA-N 0 0 203.217 1.909 10 30 BDEERN CC(C)[C@@H](C)N(C)S(=O)(=O)CCC#N ZINC000408458165 535161520 /nfs/dbraw/zinc/16/15/20/535161520.db2.gz SAEANHFPNPNYHO-SECBINFHSA-N 0 0 218.322 1.206 10 30 BDEERN C#CC[C@@H](C)NC(=O)c1cc(N)cs1 ZINC000307217837 351617211 /nfs/dbraw/zinc/61/72/11/351617211.db2.gz COFJGUNMPHKMTL-SSDOTTSWSA-N 0 0 208.286 1.472 10 30 BDEERN Cn1c(S[C@H]2CCCC[C@H]2C#N)n[nH]c1=O ZINC000061592816 180624131 /nfs/dbraw/zinc/62/41/31/180624131.db2.gz IHOJPHTZZVWVSO-YUMQZZPRSA-N 0 0 238.316 1.283 10 30 BDEERN O=CCC[C@@]1(O)CCCC12CCOCC2 ZINC000307243648 351749760 /nfs/dbraw/zinc/74/97/60/351749760.db2.gz KHFWQIJBSUHIAF-LBPRGKRZSA-N 0 0 212.289 1.677 10 30 BDEERN CSC[C@@H](C)NC(=O)C#CBr ZINC000307343546 352090635 /nfs/dbraw/zinc/09/06/35/352090635.db2.gz LTPJZGAGOKUTMN-ZCFIWIBFSA-N 0 0 236.134 1.210 10 30 BDEERN CCc1cc(C(=O)OC)c(C#N)c(Cl)n1 ZINC000040175384 352163783 /nfs/dbraw/zinc/16/37/83/352163783.db2.gz IVPCZYNNESKCLU-UHFFFAOYSA-N 0 0 224.647 1.956 10 30 BDEERN C=C[C@H]1CN(C(=O)C(F)(F)F)CC1=C ZINC000039055357 352553920 /nfs/dbraw/zinc/55/39/20/352553920.db2.gz AKFFLQSWWGHCQN-ZETCQYMHSA-N 0 0 205.179 1.749 10 30 BDEERN CN1CCCN(CC(C)(C)CS)C1=O ZINC000307416769 352588823 /nfs/dbraw/zinc/58/88/23/352588823.db2.gz ZKGOLIBRCRDTNZ-UHFFFAOYSA-N 0 0 216.350 1.700 10 30 BDEERN CC[C@H](S)C(=O)N1C[C@H](C)C[C@H]1C ZINC000307441489 352597190 /nfs/dbraw/zinc/59/71/90/352597190.db2.gz AGQGYPHMFOWJBM-HLTSFMKQSA-N 0 0 201.335 1.952 10 30 BDEERN O=C(C#CBr)NCc1cccnc1 ZINC000307452321 352605798 /nfs/dbraw/zinc/60/57/98/352605798.db2.gz VCRJWOXZWWDQBM-UHFFFAOYSA-N 0 0 239.072 1.054 10 30 BDEERN COC(=O)c1c(Cl)ccc(C#N)c1O ZINC000307451785 352606042 /nfs/dbraw/zinc/60/60/42/352606042.db2.gz SZWJADALVNQBME-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN O=c1ccc2c(n1CC[C@H]1CO1)CCC2 ZINC000307471138 352612951 /nfs/dbraw/zinc/61/29/51/352612951.db2.gz QXDLQAXAQMFDBT-JTQLQIEISA-N 0 0 205.257 1.126 10 30 BDEERN CC[C@H](S)C(=O)N[C@@H]1CCOC[C@H]1C ZINC000307531584 352638474 /nfs/dbraw/zinc/63/84/74/352638474.db2.gz XSMFXXXIUZPHCK-HLTSFMKQSA-N 0 0 217.334 1.236 10 30 BDEERN C[C@H](O)C=CC=CC#CC#CC#Cc1cc[nH]n1 ZINC000215169244 352669084 /nfs/dbraw/zinc/66/90/84/352669084.db2.gz YRWCXUYPTUQZNJ-FVQNJTADSA-N 0 0 236.274 1.261 10 30 BDEERN N#C[C@@]1(Cc2cnns2)CCCS1 ZINC000307482700 352620220 /nfs/dbraw/zinc/62/02/20/352620220.db2.gz ROKGJVNZRONWIZ-QMMMGPOBSA-N 0 0 211.315 1.870 10 30 BDEERN N#C[C@]1(CC2(CO)COC2)CCCS1 ZINC000307481186 352620720 /nfs/dbraw/zinc/62/07/20/352620720.db2.gz HHGOPKCKTULIHI-SNVBAGLBSA-N 0 0 213.302 1.175 10 30 BDEERN N#Cc1cc(NC(N)=O)ncc1Br ZINC000307499423 352626714 /nfs/dbraw/zinc/62/67/14/352626714.db2.gz LVNAYTMGHOYMBX-UHFFFAOYSA-N 0 0 241.048 1.206 10 30 BDEERN C#C[C@H](NN)c1cscc1Br ZINC000405025323 352689681 /nfs/dbraw/zinc/68/96/81/352689681.db2.gz NOTWAONKYQTSFF-ZETCQYMHSA-N 0 0 231.118 1.648 10 30 BDEERN CC#CCNC(=O)C1=CC(=S)CS1 ZINC000232473212 352740950 /nfs/dbraw/zinc/74/09/50/352740950.db2.gz NFQHIVDDBASYHI-UHFFFAOYSA-N 0 0 211.311 1.790 10 30 BDEERN C#CCC(=O)Nc1ncccc1Br ZINC000232479962 352742832 /nfs/dbraw/zinc/74/28/32/352742832.db2.gz WSEZPMBVMCTALQ-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN Cn1cnnc1S[C@@H]1CCCC[C@@H]1C#N ZINC000037155314 180798183 /nfs/dbraw/zinc/79/81/83/180798183.db2.gz CQHMKWAQXKRGQP-RKDXNWHRSA-N 0 0 222.317 1.990 10 30 BDEERN Cn1cnnc1Sc1ccccc1C#N ZINC000020077574 180798186 /nfs/dbraw/zinc/79/81/86/180798186.db2.gz ZWUMDDWHRDDFES-UHFFFAOYSA-N 0 0 216.269 1.838 10 30 BDEERN Cn1nccc1CN[C@H]1CCC[C@H]1C#N ZINC000061892033 180846319 /nfs/dbraw/zinc/84/63/19/180846319.db2.gz FIIWKQNVNXEZPP-ONGXEEELSA-N 0 0 204.277 1.202 10 30 BDEERN C#Cc1cccc(N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000019479110 188059211 /nfs/dbraw/zinc/05/92/11/188059211.db2.gz MIQLQMNECNKGSQ-GFCCVEGCSA-N 0 0 235.308 1.267 10 30 BDEERN CC#CC#C/C=C1\C=C[C@@]2(OC=C[C@H]2O)O1 ZINC000004097598 188081712 /nfs/dbraw/zinc/08/17/12/188081712.db2.gz FZRGCIPZQGXDCM-WXYBXBMJSA-N 0 0 214.220 1.085 10 30 in-vitro BDEERN CC#CC#C/C=C1/C=C[C@@]2(CCCO2)O1 ZINC000031350759 188081830 /nfs/dbraw/zinc/08/18/30/188081830.db2.gz WTRXKCNFPMTAJV-FFXRNRBCSA-N 0 0 200.237 1.990 10 30 BDEERN C=CCCC(=O)N[C@H]1CCCn2nc(CC)nc21 ZINC000088196336 188097997 /nfs/dbraw/zinc/09/79/97/188097997.db2.gz FIZHBLVXVHEDIJ-JTQLQIEISA-N 0 0 248.330 1.758 10 30 BDEERN N#Cc1ccc(-n2cc(Cl)cn2)c(N)c1 ZINC000038053190 188109477 /nfs/dbraw/zinc/10/94/77/188109477.db2.gz COLVVFOCGBIMEL-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN CC(C)[C@H](C)N(C)c1ncccc1/C(N)=N/O ZINC000036787412 188112153 /nfs/dbraw/zinc/11/21/53/188112153.db2.gz XKWKWTBJGUKLNL-VIFPVBQESA-N 0 0 236.319 1.657 10 30 BDEERN N#C[C@@]1(NCC(F)(F)F)CN2CCC1CC2 ZINC000037971175 188115673 /nfs/dbraw/zinc/11/56/73/188115673.db2.gz AJAJIPVDRRXCOL-SECBINFHSA-N 0 0 233.237 1.126 10 30 BDEERN N#C[C@@]1(NC2CCCC2)CN2CCC1CC2 ZINC000037968536 188115819 /nfs/dbraw/zinc/11/58/19/188115819.db2.gz CQMNAMXZIYNEJI-CYBMUJFWSA-N 0 0 219.332 1.507 10 30 BDEERN Cc1cc(C)c(C#N)c(-n2ccc(N)n2)n1 ZINC000040516816 188117811 /nfs/dbraw/zinc/11/78/11/188117811.db2.gz XIMSWSRVJVFNKC-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN CC(C)N(CC(N)=O)[C@H]1CCCCC[C@@H]1C#N ZINC000042428876 188119341 /nfs/dbraw/zinc/11/93/41/188119341.db2.gz ZAARNHUMQWNZRI-NEPJUHHUSA-N 0 0 237.347 1.655 10 30 BDEERN C[C@H](C#N)CN(C)CCOc1cccc(N)c1 ZINC000042454834 188119361 /nfs/dbraw/zinc/11/93/61/188119361.db2.gz SZUVCGVWDNQBAP-LLVKDONJSA-N 0 0 233.315 1.739 10 30 BDEERN CCc1nccn1-c1ccc(C#N)cc1N ZINC000042419547 188119437 /nfs/dbraw/zinc/11/94/37/188119437.db2.gz MGLFPBMOPWHVKA-UHFFFAOYSA-N 0 0 212.256 1.889 10 30 BDEERN CCC[C@H](C#N)C(=O)N1CCC(CO)CC1 ZINC000044814568 188123592 /nfs/dbraw/zinc/12/35/92/188123592.db2.gz JHPKOUQPCDUQGY-LLVKDONJSA-N 0 0 224.304 1.157 10 30 BDEERN N#CCCCCn1cnc2ccc(N)cc2c1=O ZINC000049578601 188124323 /nfs/dbraw/zinc/12/43/23/188124323.db2.gz HNNDKHGCCGNIIM-UHFFFAOYSA-N 0 0 242.282 1.673 10 30 BDEERN Cc1ccc(C#N)c(=O)n1Cc1ccco1 ZINC000049815584 188125601 /nfs/dbraw/zinc/12/56/01/188125601.db2.gz GDTRNTRRXAGVBI-UHFFFAOYSA-N 0 0 214.224 1.670 10 30 BDEERN CC(C)(N[C@@H]1CCCCC[C@H]1C#N)C(N)=O ZINC000054826199 188126622 /nfs/dbraw/zinc/12/66/22/188126622.db2.gz UBOMJZAMNNIUOR-VHSXEESVSA-N 0 0 223.320 1.312 10 30 BDEERN COc1ccc(F)cc1C(=O)CS ZINC000057490670 188127458 /nfs/dbraw/zinc/12/74/58/188127458.db2.gz AALUKWFQZOUSJY-UHFFFAOYSA-N 0 0 200.234 1.947 10 30 BDEERN Cc1cc(Br)c(=O)n(CCC#N)c1 ZINC000057835558 188127932 /nfs/dbraw/zinc/12/79/32/188127932.db2.gz ZBNNRSWBLPCOOK-UHFFFAOYSA-N 0 0 241.088 1.833 10 30 BDEERN C=C[C@@H](C)N1CCN([C@@H](C#N)CCC)CC1 ZINC000070995743 188130495 /nfs/dbraw/zinc/13/04/95/188130495.db2.gz LCNUQNHOMKPKAL-CHWSQXEVSA-N 0 0 221.348 1.871 10 30 BDEERN COC(=O)C1=C(O)C=C(Cl)C[C@@H]1C ZINC000072415995 188131537 /nfs/dbraw/zinc/13/15/37/188131537.db2.gz GXNFBIAXVSMOEI-YLWLKBPMSA-N 0 0 202.637 1.507 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2O3)cc1 ZINC000126443792 188142387 /nfs/dbraw/zinc/14/23/87/188142387.db2.gz UTQOQODKHUTZDB-AGIUHOORSA-N 0 0 242.278 1.608 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCN(C)[C@H](CC)C1 ZINC000104135009 188150313 /nfs/dbraw/zinc/15/03/13/188150313.db2.gz XNKCKJMTFOLOJA-WDEREUQCSA-N 0 0 223.320 1.089 10 30 BDEERN N#CCCC[S@@](=O)c1ncccc1N ZINC000042198454 188150364 /nfs/dbraw/zinc/15/03/64/188150364.db2.gz DCZRXAFCRKRTES-AWEZNQCLSA-N 0 0 209.274 1.075 10 30 BDEERN N#CCCC[S@](=O)c1ncccc1N ZINC000042198452 188150396 /nfs/dbraw/zinc/15/03/96/188150396.db2.gz DCZRXAFCRKRTES-CQSZACIVSA-N 0 0 209.274 1.075 10 30 BDEERN Cc1ccc(C#N)cc1N1C(=O)C[C@H](C)C1=O ZINC000103481738 188150715 /nfs/dbraw/zinc/15/07/15/188150715.db2.gz HVVFFGPXJZMBPF-VIFPVBQESA-N 0 0 228.251 1.766 10 30 BDEERN N#CCCN(c1ccc(N)nc1)C1CC1 ZINC000042531251 188151202 /nfs/dbraw/zinc/15/12/02/188151202.db2.gz RGAYHKAXJDBHLH-UHFFFAOYSA-N 0 0 202.261 1.546 10 30 BDEERN CC(=O)Nc1cccc(N[C@H](C)C#N)c1 ZINC000043514378 188151880 /nfs/dbraw/zinc/15/18/80/188151880.db2.gz LGLDPFCGNJNKND-MRVPVSSYSA-N 0 0 203.245 1.969 10 30 BDEERN CC(C)COc1cc(/C(N)=N/O)ccn1 ZINC000019480870 188172930 /nfs/dbraw/zinc/17/29/30/188172930.db2.gz ZCJSNYXZRYLEGY-UHFFFAOYSA-N 0 0 209.249 1.211 10 30 BDEERN CC(=O)c1cc(Br)cc(C#N)n1 ZINC000095766337 188146102 /nfs/dbraw/zinc/14/61/02/188146102.db2.gz JFEFLEHOSCFEFK-UHFFFAOYSA-N 0 0 225.045 1.918 10 30 BDEERN CN(C)c1cnc(C#N)c(OC2CC2)c1 ZINC000095736472 188146802 /nfs/dbraw/zinc/14/68/02/188146802.db2.gz VEVNQCIFYMQSOT-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN CC(C)COc1ccc(C(N)=O)cc1C#N ZINC000095830015 188146863 /nfs/dbraw/zinc/14/68/63/188146863.db2.gz YBYPAAVYKHMZAJ-UHFFFAOYSA-N 0 0 218.256 1.692 10 30 BDEERN N#CCCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000054137791 188176043 /nfs/dbraw/zinc/17/60/43/188176043.db2.gz IVVILIGMVNQYMS-AXFHLTTASA-N 0 0 206.289 1.843 10 30 BDEERN Cn1cc(CN[C@H]2CCC[C@H]2C#N)cn1 ZINC000054826276 188178356 /nfs/dbraw/zinc/17/83/56/188178356.db2.gz CJHJSVPHRKNBQN-QWRGUYRKSA-N 0 0 204.277 1.202 10 30 BDEERN CC(/C=N\O)=C1/C(=O)Nc2ncccc21 ZINC000215936309 188178862 /nfs/dbraw/zinc/17/88/62/188178862.db2.gz RSKIIKXKBLVIDY-DBZPREDVSA-N 0 0 203.201 1.267 10 30 BDEERN C=C[C@@](C)(O)CCC[C@@H](C)C(=O)OC ZINC000021987968 188179656 /nfs/dbraw/zinc/17/96/56/188179656.db2.gz XBWMHQQKGMBTSX-MWLCHTKSSA-N 0 0 200.278 1.903 10 30 BDEERN C/C(=N/NC(=S)NC(C)C)c1ccccn1 ZINC000033844495 188182390 /nfs/dbraw/zinc/18/23/90/188182390.db2.gz XACGGLYNUPBLKM-ZROIWOOFSA-N 0 0 236.344 1.678 10 30 BDEERN CC1(C)OC(/C=C/c2cnccn2)=CC1=O ZINC000034463734 188183293 /nfs/dbraw/zinc/18/32/93/188183293.db2.gz QAFFCUDYAUWEEX-ONEGZZNKSA-N 0 0 216.240 1.752 10 30 BDEERN CC(C)COCCNc1cnc(C#N)cn1 ZINC000128499969 188220820 /nfs/dbraw/zinc/22/08/20/188220820.db2.gz MJAOQBAEZQDBFN-UHFFFAOYSA-N 0 0 220.276 1.433 10 30 BDEERN COC(=O)C#C[C@H]1COc2ccccc21 ZINC000070835528 353260941 /nfs/dbraw/zinc/26/09/41/353260941.db2.gz CGUHBTCSMOQASJ-VIFPVBQESA-N 0 0 202.209 1.339 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000251525327 353281466 /nfs/dbraw/zinc/28/14/66/353281466.db2.gz CXMCSKSYRSRXEN-TUAOUCFPSA-N 0 0 238.331 1.771 10 30 BDEERN C=C(C)CNC(=O)N[C@H]1COc2ccccc21 ZINC000163671536 353358954 /nfs/dbraw/zinc/35/89/54/353358954.db2.gz BFXVOTUMZVHMES-NSHDSACASA-N 0 0 232.283 1.995 10 30 BDEERN C=CCNC(=O)N1CCC(Cn2cccn2)CC1 ZINC000090473716 353385467 /nfs/dbraw/zinc/38/54/67/353385467.db2.gz OXJACIMIMWCKSO-UHFFFAOYSA-N 0 0 248.330 1.491 10 30 BDEERN O=C1C=CC(Br)=C/C1=C1/C=CNN1 ZINC000135808801 538116996 /nfs/dbraw/zinc/11/69/96/538116996.db2.gz WAHULEHSSFNFQX-BQYQJAHWSA-N 0 0 239.072 1.280 10 30 BDEERN C=CCN1CCO[C@H](c2cnn(CC)c2)C1 ZINC000190787161 353416420 /nfs/dbraw/zinc/41/64/20/353416420.db2.gz YNRYPDBFBWWOLT-LBPRGKRZSA-N 0 0 221.304 1.462 10 30 BDEERN CC#CCNC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000135096685 353527867 /nfs/dbraw/zinc/52/78/67/353527867.db2.gz GDKGMLKWILUNFW-JTQLQIEISA-N 0 0 220.272 1.972 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)C#Cc1ccc2c(c1)OCO2 ZINC000135864562 353586117 /nfs/dbraw/zinc/58/61/17/353586117.db2.gz MYKDQZRVTDWYNU-KOLCDFICSA-N 0 0 243.262 1.291 10 30 BDEERN C=CCN(CCO)c1ccc(C#N)cc1F ZINC000135510632 353559091 /nfs/dbraw/zinc/55/90/91/353559091.db2.gz OXLNUHALPGTNQR-UHFFFAOYSA-N 0 0 220.247 1.682 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N(C)CC1CC(O)C1 ZINC000136269356 353614512 /nfs/dbraw/zinc/61/45/12/353614512.db2.gz NWLJHJVVGDRWJB-CBINBANVSA-N 0 0 224.304 1.156 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000233356948 324209691 /nfs/dbraw/zinc/20/96/91/324209691.db2.gz GUWSFMSOLXQPQC-HBNTYKKESA-N 0 0 209.289 1.330 10 30 BDEERN CC(C)(C)[S@](=O)/N=C/c1ccccn1 ZINC000137498901 353781073 /nfs/dbraw/zinc/78/10/73/353781073.db2.gz AIPSJOUYSQXOGI-CEFACKQISA-N 0 0 210.302 1.963 10 30 BDEERN N#CC(=NNc1ccc(C#N)cc1)C(N)=S ZINC000000511201 181025002 /nfs/dbraw/zinc/02/50/02/181025002.db2.gz IPGVNNRUWRTJEU-OQLLNIDSSA-N 0 0 229.268 1.136 10 30 BDEERN C[C@@H](NC(=O)NC[C@H](C)C#N)[C@H]1CCCO1 ZINC000248440901 353856549 /nfs/dbraw/zinc/85/65/49/353856549.db2.gz JXCNEGUPWFSIHZ-OPRDCNLKSA-N 0 0 225.292 1.013 10 30 BDEERN N#CCCCC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000408234677 181035307 /nfs/dbraw/zinc/03/53/07/181035307.db2.gz DVHJEQHEWPVUJS-GMTAPVOTSA-N 0 0 222.288 1.364 10 30 BDEERN N#CCCN(C(=O)c1cccc(N)c1)C1CC1 ZINC000038099442 181037383 /nfs/dbraw/zinc/03/73/83/181037383.db2.gz DQTBGNVWDABAMH-UHFFFAOYSA-N 0 0 229.283 1.787 10 30 BDEERN N#CCN(CC#N)Cc1cc(F)ccc1N ZINC000035308453 181040684 /nfs/dbraw/zinc/04/06/84/181040684.db2.gz LMAQMHAVTVPDTE-UHFFFAOYSA-N 0 0 218.235 1.257 10 30 BDEERN N#CCN(CC#N)[C@H]1CCCCC[C@H]1C#N ZINC000037145992 181040749 /nfs/dbraw/zinc/04/07/49/181040749.db2.gz RZYQUNIRNNVRFF-RYUDHWBXSA-N 0 0 216.288 1.808 10 30 BDEERN N#CCNC(=O)CNc1ccc2c(c1)CCC2 ZINC000020048650 181042772 /nfs/dbraw/zinc/04/27/72/181042772.db2.gz ZDLNRAXFFCVKIF-UHFFFAOYSA-N 0 0 229.283 1.227 10 30 BDEERN N#CC[C@H](NCC(=O)NC1CC1)c1ccccc1 ZINC000055016865 181045624 /nfs/dbraw/zinc/04/56/24/181045624.db2.gz BORHROIJTNZMRK-ZDUSSCGKSA-N 0 0 243.310 1.510 10 30 BDEERN N#C[C@@H](N)CCOc1cccc2cccnc21 ZINC000019666761 181056002 /nfs/dbraw/zinc/05/60/02/181056002.db2.gz STRWBEFDVCWULU-NSHDSACASA-N 0 0 227.267 1.855 10 30 BDEERN N#C[C@@H]([C@@H]1CCOC1)N1CCCCCC1 ZINC000038086151 181057490 /nfs/dbraw/zinc/05/74/90/181057490.db2.gz QBYZYGOQKYVJQJ-NEPJUHHUSA-N 0 0 208.305 1.791 10 30 BDEERN N#CCc1cc(C(N)=O)cc(Br)n1 ZINC000002524953 181048074 /nfs/dbraw/zinc/04/80/74/181048074.db2.gz ULQNACVRPIVZAJ-UHFFFAOYSA-N 0 0 240.060 1.009 10 30 BDEERN N#C[C@@H](NCCO)c1ccc(Cl)cc1 ZINC000020174104 181057161 /nfs/dbraw/zinc/05/71/61/181057161.db2.gz BIEMSAURPBQWIF-SNVBAGLBSA-N 0 0 210.664 1.487 10 30 BDEERN N#C[C@H](Cc1ccccc1)NC[C@H]1CCCO1 ZINC000037939938 181064043 /nfs/dbraw/zinc/06/40/43/181064043.db2.gz DKVATLILROCVKV-UONOGXRCSA-N 0 0 230.311 1.890 10 30 BDEERN N#C[C@H](N)CSc1nc2ccccc2[nH]1 ZINC000045364037 181064487 /nfs/dbraw/zinc/06/44/87/181064487.db2.gz XCIOVLAABMKEEN-ZETCQYMHSA-N 0 0 218.285 1.506 10 30 BDEERN N#C[C@H](NC[C@@H]1CCCO1)C1CCOCC1 ZINC000052178783 181065576 /nfs/dbraw/zinc/06/55/76/181065576.db2.gz HTRGQYDYYUVVFW-RYUDHWBXSA-N 0 0 224.304 1.074 10 30 BDEERN N#C[C@H]([C@H]1CCOC1)N1CCCCCC1 ZINC000038086154 181066940 /nfs/dbraw/zinc/06/69/40/181066940.db2.gz QBYZYGOQKYVJQJ-NWDGAFQWSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@H](NC[C@@H]1CCCO1)c1ccc(O)c(O)c1 ZINC000037939851 181066350 /nfs/dbraw/zinc/06/63/50/181066350.db2.gz GVAOGJYQKFRQFK-QWRGUYRKSA-N 0 0 248.282 1.431 10 30 BDEERN N#C[C@@H]1CCC[C@H]1N1C(=O)CC2(CCCC2)C1=O ZINC000061890004 181059504 /nfs/dbraw/zinc/05/95/04/181059504.db2.gz DSGYBWGUIYFCGP-WDEREUQCSA-N 0 0 246.310 1.998 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1ccncn1 ZINC000061892597 181060113 /nfs/dbraw/zinc/06/01/13/181060113.db2.gz PAERYZNKDADVTQ-ONGXEEELSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@@H]1Cc2ccc(Cl)cc2NC1=O ZINC000011983810 181061761 /nfs/dbraw/zinc/06/17/61/181061761.db2.gz KTVWPUPKGOVFPH-ZETCQYMHSA-N 0 0 206.632 1.974 10 30 BDEERN N#Cc1c(Cl)cccc1NCC(N)=O ZINC000048936398 181073872 /nfs/dbraw/zinc/07/38/72/181073872.db2.gz GDBWZCVWUCXJGE-UHFFFAOYSA-N 0 0 209.636 1.109 10 30 BDEERN N#Cc1c(Cl)cccc1N[C@H]1CCC(=O)NC1 ZINC000111238249 181073957 /nfs/dbraw/zinc/07/39/57/181073957.db2.gz RDKJMMYOKQMTHN-QMMMGPOBSA-N 0 0 249.701 1.902 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cncs1 ZINC000061892635 181068525 /nfs/dbraw/zinc/06/85/25/181068525.db2.gz JKNJKQZIWHDXJM-SCZZXKLOSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@H]1CCCC[C@H]1N(CC(N)=O)C1CCCC1 ZINC000042428834 181068984 /nfs/dbraw/zinc/06/89/84/181068984.db2.gz IMSUECWXULXNDV-DGCLKSJQSA-N 0 0 249.358 1.799 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cscn1 ZINC000062357375 181069219 /nfs/dbraw/zinc/06/92/19/181069219.db2.gz GESNDWABXROUHX-SFYZADRCSA-N 0 0 221.285 1.565 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1cccc(F)c1 ZINC000057498974 181069266 /nfs/dbraw/zinc/06/92/66/181069266.db2.gz BPSWUPFELLEIDM-LLVKDONJSA-N 0 0 218.231 1.954 10 30 BDEERN N#C[C@H]1CCCN1C(=O)Cc1ccccc1 ZINC000057497088 181069304 /nfs/dbraw/zinc/06/93/04/181069304.db2.gz PBKYUDZYCWAQHF-GFCCVEGCSA-N 0 0 214.268 1.744 10 30 BDEERN N#Cc1cc(N)cnc1N1CCCSCC1 ZINC000042443800 181089037 /nfs/dbraw/zinc/08/90/37/181089037.db2.gz OEVZZTKMNXFZEV-UHFFFAOYSA-N 0 0 234.328 1.479 10 30 BDEERN N#Cc1cc(N)cnc1NCCc1ccccn1 ZINC000037758839 181089169 /nfs/dbraw/zinc/08/91/69/181089169.db2.gz WYSWPKUVYSMUMQ-UHFFFAOYSA-N 0 0 239.282 1.585 10 30 BDEERN N#Cc1cc(N)ccc1Oc1cccnn1 ZINC000052831465 181089484 /nfs/dbraw/zinc/08/94/84/181089484.db2.gz VBAWCYSQWXROIF-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1cc(N)cnc1OC[C@@H]1CCCO1 ZINC000037759293 181090476 /nfs/dbraw/zinc/09/04/76/181090476.db2.gz IENFHOHMQPHWDW-JTQLQIEISA-N 0 0 219.244 1.093 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1NCc1cn[nH]c1 ZINC000038006609 181092725 /nfs/dbraw/zinc/09/27/25/181092725.db2.gz QYKXVZZDBPOGES-UHFFFAOYSA-N 0 0 243.226 1.802 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCCCC[C@H]2O)o1 ZINC000336613253 181101286 /nfs/dbraw/zinc/10/12/86/181101286.db2.gz ZCUCHIRAAPPYQE-GHMZBOCLSA-N 0 0 248.282 1.575 10 30 BDEERN N#Cc1ccc(CSC[C@H]([NH3+])C(=O)[O-])cc1 ZINC000019427207 181111133 /nfs/dbraw/zinc/11/11/33/181111133.db2.gz UWZYECUVKKZVAL-JTQLQIEISA-N 0 0 236.296 1.203 10 30 BDEERN N#Cc1ccc(NCCC(N)=O)cc1Cl ZINC000037393390 181120689 /nfs/dbraw/zinc/12/06/89/181120689.db2.gz KZIBFPPACFBTSM-UHFFFAOYSA-N 0 0 223.663 1.499 10 30 BDEERN CCC1CCN(C(=O)[C@@H](C)S)CC1 ZINC000232915072 354377310 /nfs/dbraw/zinc/37/73/10/354377310.db2.gz ATTADKIIUORQLF-MRVPVSSYSA-N 0 0 201.335 1.953 10 30 BDEERN N#Cc1ccc(Cl)cc1NCCC(N)=O ZINC000062785303 181111983 /nfs/dbraw/zinc/11/19/83/181111983.db2.gz YEDNMJCNDLSGCU-UHFFFAOYSA-N 0 0 223.663 1.499 10 30 BDEERN N#Cc1cccc([C@]2(O)CCSC2)c1 ZINC000260370054 259454333 /nfs/dbraw/zinc/45/43/33/259454333.db2.gz BWCZYJRDVGMOSA-NSHDSACASA-N 0 0 205.282 1.883 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC(=O)NC2)c(F)c1 ZINC000104417563 181124371 /nfs/dbraw/zinc/12/43/71/181124371.db2.gz NKTJBOMDXWFNMQ-SECBINFHSA-N 0 0 233.246 1.388 10 30 BDEERN N#Cc1ccc(OCCC(=O)NC2CC2)c(N)c1 ZINC000054049135 181127854 /nfs/dbraw/zinc/12/78/54/181127854.db2.gz SNUOVZSJHSUGKF-UHFFFAOYSA-N 0 0 245.282 1.188 10 30 BDEERN N#Cc1ccc(OC[C@H]2CO2)c([N+](=O)[O-])c1 ZINC000043414493 181128937 /nfs/dbraw/zinc/12/89/37/181128937.db2.gz FGXGLHPZJRBESD-MRVPVSSYSA-N 0 0 220.184 1.244 10 30 BDEERN N#Cc1ccc(NCc2cc[nH]n2)c(N)c1 ZINC000041014459 181123448 /nfs/dbraw/zinc/12/34/48/181123448.db2.gz OVWFDKSHUVIHHT-UHFFFAOYSA-N 0 0 213.244 1.476 10 30 BDEERN N#Cc1cccc(C(=O)C(F)(F)F)n1 ZINC000095761274 181134278 /nfs/dbraw/zinc/13/42/78/181134278.db2.gz GRFIAOTZGWMODB-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN COCC#Cc1cc(O)c(C)c(O)c1C=O ZINC000039098296 191304185 /nfs/dbraw/zinc/30/41/85/191304185.db2.gz NVAMCAUNVWYMKC-UHFFFAOYSA-N 0 0 220.224 1.217 10 30 BDEERN N#Cc1ccccc1CSC[C@H]([NH3+])C(=O)[O-] ZINC000019513021 181146808 /nfs/dbraw/zinc/14/68/08/181146808.db2.gz MKIKCFJKZGJQPP-JTQLQIEISA-N 0 0 236.296 1.203 10 30 BDEERN N#Cc1ccccc1C[C@H]1COCC[C@H]1O ZINC000095078348 181147131 /nfs/dbraw/zinc/14/71/31/181147131.db2.gz RVRRIJVEYCKICG-QWHCGFSZSA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1ccccc1NCCn1ccnc1 ZINC000041041956 181148026 /nfs/dbraw/zinc/14/80/26/181148026.db2.gz CRQRYEHGBRLODL-UHFFFAOYSA-N 0 0 212.256 1.867 10 30 BDEERN N#Cc1ccnc(NCC2(O)CCCCCC2)n1 ZINC000231940237 181156504 /nfs/dbraw/zinc/15/65/04/181156504.db2.gz QNUKJDZWFQTWKY-UHFFFAOYSA-N 0 0 246.314 1.845 10 30 BDEERN N#Cc1ccnc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000231902699 181157467 /nfs/dbraw/zinc/15/74/67/181157467.db2.gz UXFLPQLVFVTHKN-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1cn2cccc(Br)c2n1 ZINC000036226531 181161246 /nfs/dbraw/zinc/16/12/46/181161246.db2.gz MIJHPAHODCSYDQ-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN N#Cc1cnc(NCc2ccccc2)nc1 ZINC000116059427 181163548 /nfs/dbraw/zinc/16/35/48/181163548.db2.gz SAANFRXQAYOMJN-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1cnc(Nc2cc3nc[nH]c3cn2)cn1 ZINC000043208607 181162864 /nfs/dbraw/zinc/16/28/64/181162864.db2.gz DIKCCOZPHDMCMW-UHFFFAOYSA-N 0 0 237.226 1.363 10 30 BDEERN N#Cc1ncccc1CN1CCC[C@@H](CO)C1 ZINC000061664144 181170419 /nfs/dbraw/zinc/17/04/19/181170419.db2.gz XMPJCKZNJBWYGZ-LLVKDONJSA-N 0 0 231.299 1.158 10 30 BDEERN N#Cc1ncccc1CN1C(=O)CCCCC1=O ZINC000061664669 181170654 /nfs/dbraw/zinc/17/06/54/181170654.db2.gz FESKMXUXYPUMHW-UHFFFAOYSA-N 0 0 243.266 1.382 10 30 BDEERN N#Cc1ncccc1CSc1nc[nH]n1 ZINC000061664986 181170733 /nfs/dbraw/zinc/17/07/33/181170733.db2.gz TWHZEFHLFJDYEP-UHFFFAOYSA-N 0 0 217.257 1.364 10 30 BDEERN N#Cc1nc(-c2ccccc2F)oc1N ZINC000077297370 181167552 /nfs/dbraw/zinc/16/75/52/181167552.db2.gz FDWVGXCXJJUSJS-UHFFFAOYSA-N 0 0 203.176 1.935 10 30 BDEERN N#Cc1sc(N[C@@H]2CCC[C@@H]2O)nc1Cl ZINC000287163274 181178506 /nfs/dbraw/zinc/17/85/06/181178506.db2.gz FURRWIOTJIZFCK-RITPCOANSA-N 0 0 243.719 1.993 10 30 BDEERN N/C(=N\O)c1cccc(COCC(F)(F)F)c1 ZINC000019512748 181181259 /nfs/dbraw/zinc/18/12/59/181181259.db2.gz PKRPVZDZHFEPIE-UHFFFAOYSA-N 0 0 248.204 1.860 10 30 BDEERN NC(N=O)Nc1ccc(Br)cc1 ZINC000013838530 181179303 /nfs/dbraw/zinc/17/93/03/181179303.db2.gz ZSFYEQDOKGKMJJ-UHFFFAOYSA-N 0 0 230.065 1.374 10 30 BDEERN N/C(=N\O)c1cc(Cl)c2c(c1)OCCO2 ZINC000021963337 181181445 /nfs/dbraw/zinc/18/14/45/181181445.db2.gz YROCBIQUMWQZRP-UHFFFAOYSA-N 0 0 228.635 1.206 10 30 BDEERN N/C(=N/O)c1ccccc1CO[C@H]1CCOC1 ZINC000104115816 181180199 /nfs/dbraw/zinc/18/01/99/181180199.db2.gz NVEWCZFNSQIPLI-JTQLQIEISA-N 0 0 236.271 1.087 10 30 BDEERN N/C(=N\O)c1ccc(OCC2CC2)cc1 ZINC000019870900 181181036 /nfs/dbraw/zinc/18/10/36/181181036.db2.gz VBZZULSTYITUBX-UHFFFAOYSA-N 0 0 206.245 1.570 10 30 BDEERN N/C(=N\O)[C@@H](C(=O)NC1CCC1)c1ccccc1 ZINC000061617476 181180957 /nfs/dbraw/zinc/18/09/57/181180957.db2.gz BGEYCEVRDJQPIR-NSHDSACASA-N 0 0 247.298 1.185 10 30 BDEERN N/C(CSc1ccccc1F)=N\O ZINC000019847761 181183858 /nfs/dbraw/zinc/18/38/58/181183858.db2.gz SQSNYAUOJXPERM-UHFFFAOYSA-N 0 0 200.238 1.664 10 30 BDEERN N/C(=N\O)[C@H](c1ccccc1)c1ccccn1 ZINC000005936877 181181772 /nfs/dbraw/zinc/18/17/72/181181772.db2.gz IARSVPZRJPBPRJ-GFCCVEGCSA-N 0 0 227.267 1.960 10 30 BDEERN N/C(CO[C@@H]1CCCc2ccccc21)=N\O ZINC000019475618 181183370 /nfs/dbraw/zinc/18/33/70/181183370.db2.gz IMYOONLJXQDOQF-LLVKDONJSA-N 0 0 220.272 1.827 10 30 BDEERN CN(C1=CC(=O)CC1)[C@H]1CCCC[C@@H]1O ZINC000166633622 355731192 /nfs/dbraw/zinc/73/11/92/355731192.db2.gz TYMQEOYHQCFJOE-RYUDHWBXSA-N 0 0 209.289 1.469 10 30 BDEERN C=CCO[C@@]1(COc2ccccc2)CO1 ZINC000098044397 166422063 /nfs/dbraw/zinc/42/20/63/166422063.db2.gz QUJAPKBAROSWMG-GFCCVEGCSA-N 0 0 206.241 1.995 10 30 BDEERN O=C(C#CBr)NC1CCCCC1 ZINC000145836474 356482887 /nfs/dbraw/zinc/48/28/87/356482887.db2.gz XHQJWEGGNSZBLT-UHFFFAOYSA-N 0 0 230.105 1.791 10 30 BDEERN C[C@H]1CN(CC2(CC#N)CC2)C[C@H](C)O1 ZINC000088259216 356646438 /nfs/dbraw/zinc/64/64/38/356646438.db2.gz UZVFLCLTJPBWTE-QWRGUYRKSA-N 0 0 208.305 1.789 10 30 BDEERN C[C@H]1CN(Cc2ccccc2)C[C@@H](C#N)O1 ZINC000675051759 538475133 /nfs/dbraw/zinc/47/51/33/538475133.db2.gz CFPNZEFGACMFGY-WCQYABFASA-N 0 0 216.284 1.799 10 30 BDEERN C=C1CCN(c2cncc(F)c2C=O)C1 ZINC000675063497 538490067 /nfs/dbraw/zinc/49/00/67/538490067.db2.gz GSHVQZMGRVRYPU-UHFFFAOYSA-N 0 0 206.220 1.800 10 30 BDEERN C#CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000218843097 538494554 /nfs/dbraw/zinc/49/45/54/538494554.db2.gz WVLUYLNKIVFCPC-VIFPVBQESA-N 0 0 223.272 1.446 10 30 BDEERN Cc1nnc(N2C[C@H]3CCC[C@@H]32)c(C#N)c1C ZINC000609965225 356667489 /nfs/dbraw/zinc/66/74/89/356667489.db2.gz LEOHLVHFMVLXLE-PWSUYJOCSA-N 0 0 228.299 1.954 10 30 BDEERN C#Cc1ccccc1NS(=O)(=O)CCC ZINC000675078664 538515745 /nfs/dbraw/zinc/51/57/45/538515745.db2.gz IGWOSJXXXUSWHI-UHFFFAOYSA-N 0 0 223.297 1.820 10 30 BDEERN CCOC(=O)C#Cc1c(O)cccc1F ZINC000675078972 538517217 /nfs/dbraw/zinc/51/72/17/538517217.db2.gz OLQNAABKXDUTPR-UHFFFAOYSA-N 0 0 208.188 1.446 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]1(C)CC(C)(C)OC ZINC000085658123 538543510 /nfs/dbraw/zinc/54/35/10/538543510.db2.gz TUAWRUQJEIDRSQ-QWRGUYRKSA-N 0 0 216.277 1.522 10 30 BDEERN COC(=O)[C@@]1(C)OC12Cc1ccccc1C2 ZINC000085657954 538543947 /nfs/dbraw/zinc/54/39/47/538543947.db2.gz VNUNNPMLEFELJU-GFCCVEGCSA-N 0 0 218.252 1.486 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@@]12CCCOCC2 ZINC000086182582 538552838 /nfs/dbraw/zinc/55/28/38/538552838.db2.gz WXIMFVQJMCBHAT-VXGBXAGGSA-N 0 0 228.288 1.524 10 30 BDEERN N#CCC1(Cn2cc(N)ccc2=O)CC1 ZINC000083854499 538525544 /nfs/dbraw/zinc/52/55/44/538525544.db2.gz IJYZOJFUSDLZOV-UHFFFAOYSA-N 0 0 203.245 1.124 10 30 BDEERN COC(=O)[C@H]1O[C@]12CCc1ccc(C)cc12 ZINC000129470225 538576328 /nfs/dbraw/zinc/57/63/28/538576328.db2.gz BXRNBXRWWGPPHW-YPMHNXCESA-N 0 0 218.252 1.708 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]12CCO[C@H](C(C)C)C2 ZINC000227199536 538615904 /nfs/dbraw/zinc/61/59/04/538615904.db2.gz QGDGBZFCTNIUMJ-ZMLRMANQSA-N 0 0 228.288 1.522 10 30 BDEERN CC[C@](C)(OC)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000234127601 357775633 /nfs/dbraw/zinc/77/56/33/357775633.db2.gz GLPWRNCIYJILNH-SCVCMEIPSA-N 0 0 224.304 1.610 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CC12CCOCC2 ZINC000610505585 357958283 /nfs/dbraw/zinc/95/82/83/357958283.db2.gz HJUGBYJHWWNVCV-TUAOUCFPSA-N 0 0 248.326 1.612 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@H]2CCC[C@@H](O)C2)C1 ZINC000610712384 358099727 /nfs/dbraw/zinc/09/97/27/358099727.db2.gz MAAMGMKDRMBBOT-PCQVFGIUSA-N 0 0 236.315 1.346 10 30 BDEERN C=C[C@@H](CCC(=O)OC)CC(=O)OC ZINC000584602567 358260462 /nfs/dbraw/zinc/26/04/62/358260462.db2.gz PNBQLFQKMYNPRN-QMMMGPOBSA-N 0 0 200.234 1.305 10 30 BDEERN CN(c1ccc(Cl)cc1C#N)S(C)(=O)=O ZINC000584605162 358263815 /nfs/dbraw/zinc/26/38/15/358263815.db2.gz CRQGWZRVECNBQX-UHFFFAOYSA-N 0 0 244.703 1.607 10 30 BDEERN CCOP(=O)(OCC)[C@@H]1C[C@H]1C=O ZINC000584607239 358267299 /nfs/dbraw/zinc/26/72/99/358267299.db2.gz JRECICNZDKDVMF-JGVFFNPUSA-N 0 0 206.178 1.840 10 30 BDEERN Cc1ccc([C@H](CC=O)C[N+](=O)[O-])cc1 ZINC000584610790 358274600 /nfs/dbraw/zinc/27/46/00/358274600.db2.gz ZBXOMUMFLHCROL-LLVKDONJSA-N 0 0 207.229 1.944 10 30 BDEERN COc1ccc(C#N)c(C[C@@H](C)O)c1OC ZINC000584621261 358288614 /nfs/dbraw/zinc/28/86/14/358288614.db2.gz BDOQZQJBRKCMTI-MRVPVSSYSA-N 0 0 221.256 1.499 10 30 BDEERN COC(=O)c1ccc(CC(C#N)C#N)cc1 ZINC000584624691 358293089 /nfs/dbraw/zinc/29/30/89/358293089.db2.gz FXQPWPIEIIBTRT-UHFFFAOYSA-N 0 0 214.224 1.679 10 30 BDEERN N#CCCc1cnc(N)c(Br)n1 ZINC000584628324 358298121 /nfs/dbraw/zinc/29/81/21/358298121.db2.gz ICYNCQCJTWNWIA-UHFFFAOYSA-N 0 0 227.065 1.277 10 30 BDEERN N#C[C@@H](NCc1ccccc1)[C@@H]1[C@H]2COC[C@H]21 ZINC000584647592 358302288 /nfs/dbraw/zinc/30/22/88/358302288.db2.gz XBPCUMIIGVURCY-RQJABVFESA-N 0 0 228.295 1.561 10 30 BDEERN O=C1C=CC2(OCCO2)c2c(O)cccc21 ZINC000584661842 358312774 /nfs/dbraw/zinc/31/27/74/358312774.db2.gz ZBRIQGXUZPCSNJ-UHFFFAOYSA-N 0 0 218.208 1.344 10 30 BDEERN C#CCNC(=O)c1cc(CC)c(CCC)[nH]c1=O ZINC000584632208 358314755 /nfs/dbraw/zinc/31/47/55/358314755.db2.gz GQGYJWYHDOIKGK-UHFFFAOYSA-N 0 0 246.310 1.665 10 30 BDEERN CCOC(=O)c1cc(C#CC2CC2)on1 ZINC000584632202 358314881 /nfs/dbraw/zinc/31/48/81/358314881.db2.gz QMOCLHHWMPNWHD-UHFFFAOYSA-N 0 0 205.213 1.613 10 30 BDEERN C=CCOCCCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000173009721 134272240 /nfs/dbraw/zinc/27/22/40/134272240.db2.gz PWHMUYMNWUQWJL-RYUDHWBXSA-N 0 0 241.331 1.605 10 30 BDEERN Cc1nn(C)cc1CN[C@@H]1CCC[C@@H]1C#N ZINC000127898315 358567172 /nfs/dbraw/zinc/56/71/72/358567172.db2.gz QQOULBQTXCEKED-ZYHUDNBSSA-N 0 0 218.304 1.510 10 30 BDEERN CC[N@@H+]1CCC[C@@H](NC(=O)[C@](C)(C#N)CC)C1 ZINC000136209217 358868524 /nfs/dbraw/zinc/86/85/24/358868524.db2.gz PEGWPFAVVFNMAV-YPMHNXCESA-N 0 0 237.347 1.527 10 30 BDEERN CN(C)c1ncc(CN[C@H]2CCC[C@@H]2C#N)n1C ZINC000070144170 359042956 /nfs/dbraw/zinc/04/29/56/359042956.db2.gz MQEZCLLGIMXGNH-PWSUYJOCSA-N 0 0 247.346 1.268 10 30 BDEERN CC1(NC(=O)C#CBr)CCCC1 ZINC000306172086 358980977 /nfs/dbraw/zinc/98/09/77/358980977.db2.gz FNKYMHJADLHUJB-UHFFFAOYSA-N 0 0 230.105 1.791 10 30 BDEERN Cc1csc(C[C@@]2(C#N)CCCN2)n1 ZINC000306177743 358987948 /nfs/dbraw/zinc/98/79/48/358987948.db2.gz GNTGCIJBBWSBQB-SNVBAGLBSA-N 0 0 207.302 1.640 10 30 BDEERN C/C(=N/N)c1cc(Br)ncc1F ZINC000306234415 359392109 /nfs/dbraw/zinc/39/21/09/359392109.db2.gz DFHZZIURIWLKSC-QCDXTXTGSA-N 0 0 232.056 1.666 10 30 BDEERN CN[C@@]1(C#N)C[C@@H](C)N(Cc2ccccc2)C1 ZINC000306252186 359460202 /nfs/dbraw/zinc/46/02/02/359460202.db2.gz GSDOOPBOMKYDRA-TZMCWYRMSA-N 0 0 229.327 1.763 10 30 BDEERN CN[C@]1(C#N)C[C@H](C)N(Cc2ccccc2)C1 ZINC000306252182 359460396 /nfs/dbraw/zinc/46/03/96/359460396.db2.gz GSDOOPBOMKYDRA-JSGCOSHPSA-N 0 0 229.327 1.763 10 30 BDEERN O=C(C#CBr)N[C@H]1CC=CCC1 ZINC000306272020 359504012 /nfs/dbraw/zinc/50/40/12/359504012.db2.gz WRCACQTVOANJQZ-QMMMGPOBSA-N 0 0 228.089 1.567 10 30 BDEERN O=C(C#CBr)N1CC[C@H]2CCC[C@H]21 ZINC000306411906 359820326 /nfs/dbraw/zinc/82/03/26/359820326.db2.gz PKBLLSTXUKANSM-RKDXNWHRSA-N 0 0 242.116 1.743 10 30 BDEERN C#C[C@H](C)NC(=O)C1(Br)CCCC1 ZINC000306427849 359879201 /nfs/dbraw/zinc/87/92/01/359879201.db2.gz JPQINBREYJGEEB-QMMMGPOBSA-N 0 0 244.132 1.832 10 30 BDEERN C=CCC[C@@H](CO)NC(=O)C1CC(C)C1 ZINC000578840463 366655716 /nfs/dbraw/zinc/65/57/16/366655716.db2.gz UCUZOMHDQDIEBJ-ILDUYXDCSA-N 0 0 211.305 1.476 10 30 BDEERN N#CC1(C(=O)NC[C@@H]2CCC[C@@H]2O)CCCC1 ZINC000089170119 359996977 /nfs/dbraw/zinc/99/69/77/359996977.db2.gz VQPBLKBNCIMULR-QWRGUYRKSA-N 0 0 236.315 1.348 10 30 BDEERN O=C[C@]1(CC2CCCC2)CCS(=O)(=O)C1 ZINC000306468594 360083208 /nfs/dbraw/zinc/08/32/08/360083208.db2.gz OATJACOCTKJVEI-LLVKDONJSA-N 0 0 230.329 1.571 10 30 BDEERN N#Cc1cncc(Br)c1C#N ZINC000237970329 360154943 /nfs/dbraw/zinc/15/49/43/360154943.db2.gz LWAQGMZXTRVTII-UHFFFAOYSA-N 0 0 208.018 1.587 10 30 BDEERN C[C@@H](C#N)N1CC[S@](=O)C(C)(C)CC1 ZINC000306492635 360220332 /nfs/dbraw/zinc/22/03/32/360220332.db2.gz XTTQFKAICFBUKL-XPTSAGLGSA-N 0 0 214.334 1.131 10 30 BDEERN C=C([C@@H](O)[C@@H]1CCCOC1)C(F)(F)F ZINC000306547484 360418631 /nfs/dbraw/zinc/41/86/31/360418631.db2.gz CKAIHQHUSFRFHN-HTQZYQBOSA-N 0 0 210.195 1.892 10 30 BDEERN N#Cc1snc(Cl)c1N[C@H]1CCOC1 ZINC000306548805 360419870 /nfs/dbraw/zinc/41/98/70/360419870.db2.gz XUNGSDIXFFVDCF-YFKPBYRVSA-N 0 0 229.692 1.869 10 30 BDEERN C[C@@H](CCO)Nc1c(Cl)nsc1C#N ZINC000306549947 360421147 /nfs/dbraw/zinc/42/11/47/360421147.db2.gz YVKSBFHYYFAXCP-YFKPBYRVSA-N 0 0 231.708 1.851 10 30 BDEERN CCN(O)C(=O)c1nnc(Cl)s1 ZINC000306581453 360478517 /nfs/dbraw/zinc/47/85/17/360478517.db2.gz OPWJIXYXZIDMKR-UHFFFAOYSA-N 0 0 207.642 1.043 10 30 BDEERN C=C[C@H](C)NN1CCSCC[C@@H]1C ZINC000306583184 360482130 /nfs/dbraw/zinc/48/21/30/360482130.db2.gz CYKYCUAOBUQIQA-UWVGGRQHSA-N 0 0 200.351 1.893 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)CCS)CS1 ZINC000306573982 360463053 /nfs/dbraw/zinc/46/30/53/360463053.db2.gz IKXTVDJPFSBXRD-RQJHMYQMSA-N 0 0 205.348 1.317 10 30 BDEERN C#C[C@@H](C(C)C)N1CCCCS1(=O)=O ZINC000300828724 360524334 /nfs/dbraw/zinc/52/43/34/360524334.db2.gz BUFMHPAXLSODGU-JTQLQIEISA-N 0 0 215.318 1.070 10 30 BDEERN C[C@@H]1COCC[C@@]1(Br)C#N ZINC000300827622 360524519 /nfs/dbraw/zinc/52/45/19/360524519.db2.gz BZUXHWJLUDEZIR-RNFRBKRXSA-N 0 0 204.067 1.700 10 30 BDEERN C=CCCC(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000633965112 360647836 /nfs/dbraw/zinc/64/78/36/360647836.db2.gz YOTAGRYSLMWSEZ-SNVBAGLBSA-N 0 0 238.331 1.231 10 30 BDEERN O=CC[C@@]1(O)CCO[C@@H](C(F)(F)F)C1 ZINC000306611225 360793310 /nfs/dbraw/zinc/79/33/10/360793310.db2.gz FWDJWBJQWQMSTN-RNFRBKRXSA-N 0 0 212.167 1.048 10 30 BDEERN NC(=S)N/N=C1\CCSc2ccccc21 ZINC000040810695 181318621 /nfs/dbraw/zinc/31/86/21/181318621.db2.gz UMORXWFPKPBKHD-XYOKQWHBSA-N 0 0 237.353 1.720 10 30 BDEERN C=C(C[NH+]1Cc2ccccc2C1)C(=O)[O-] ZINC000069907928 361001643 /nfs/dbraw/zinc/00/16/43/361001643.db2.gz PSPSZBJRQUFECA-UHFFFAOYSA-N 0 0 203.241 1.643 10 30 BDEERN COc1c(C#N)cncc1OC(F)(F)F ZINC000238441128 361068364 /nfs/dbraw/zinc/06/83/64/361068364.db2.gz UHDPTQMTBRRKKT-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)c(N)c1 ZINC000238656070 361171623 /nfs/dbraw/zinc/17/16/23/361171623.db2.gz LBINYHNARXXUOR-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1ccnc(CO)c1OC(F)(F)F ZINC000238665652 361175382 /nfs/dbraw/zinc/17/53/82/361175382.db2.gz FATCIGJOTCNEBC-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN Cc1nc(S[C@@H]2CCC[C@H]2C#N)n[nH]1 ZINC000041062513 361244502 /nfs/dbraw/zinc/24/45/02/361244502.db2.gz IBNVDOXZWFAXDE-JGVFFNPUSA-N 0 0 208.290 1.898 10 30 BDEERN N/C(CNc1cccc(F)c1F)=N\O ZINC000070607420 361609680 /nfs/dbraw/zinc/60/96/80/361609680.db2.gz HECDFGZIVLGVMW-UHFFFAOYSA-N 0 0 201.176 1.123 10 30 BDEERN C[C@@H](C#N)N1CCC(=O)c2ccccc21 ZINC000070601307 361585383 /nfs/dbraw/zinc/58/53/83/361585383.db2.gz QYLAHRPMJLNKEZ-VIFPVBQESA-N 0 0 200.241 1.991 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCS1 ZINC000070662201 361704291 /nfs/dbraw/zinc/70/42/91/361704291.db2.gz RYXIUQFYLKETCR-IUCAKERBSA-N 0 0 210.302 1.397 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1cscn1 ZINC000070662204 361704533 /nfs/dbraw/zinc/70/45/33/361704533.db2.gz FLXWLHRFOJJTEL-SSDOTTSWSA-N 0 0 207.258 1.271 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])CCCC(C)(C)C1 ZINC000070683949 361719408 /nfs/dbraw/zinc/71/94/08/361719408.db2.gz GLYLJRYGJDIKDD-GFCCVEGCSA-N 0 0 209.289 1.633 10 30 BDEERN COC(=O)[C@@]1(Cl)OC12Cc1ccccc1C2 ZINC000234580511 541312033 /nfs/dbraw/zinc/31/20/33/541312033.db2.gz NMUMGDLANAULDG-GFCCVEGCSA-N 0 0 238.670 1.662 10 30 BDEERN N#C[C@@H]1CCN(c2nc(Cl)c(C=O)s2)C1 ZINC000675064844 541467019 /nfs/dbraw/zinc/46/70/19/541467019.db2.gz VCRYOITXEPXZKV-LURJTMIESA-N 0 0 241.703 1.959 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCC[C@@H](OC)C2 ZINC000233967673 541510336 /nfs/dbraw/zinc/51/03/36/541510336.db2.gz QRUYZFHVQYIQSS-YWVKMMECSA-N 0 0 214.261 1.276 10 30 BDEERN CC[C@]1(C(C)C)O[C@@]1(Cl)C(=O)OC ZINC000234136875 541511374 /nfs/dbraw/zinc/51/13/74/541511374.db2.gz KLIUESJEURVZRA-BDAKNGLRSA-N 0 0 206.669 1.930 10 30 BDEERN CCOC1CC2(C1)O[C@@]2(Cl)C(=O)OC ZINC000233734768 541509448 /nfs/dbraw/zinc/50/94/48/541509448.db2.gz VDLGBMYJGWHPHW-DMBGQZSHSA-N 0 0 220.652 1.062 10 30 BDEERN COS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C ZINC000032134900 368418205 /nfs/dbraw/zinc/41/82/05/368418205.db2.gz PIZJIRRXGXBJAU-KWQFWETISA-N 0 0 246.328 1.358 10 30 BDEERN C[C@H](C#N)NC(=O)CCc1cccnc1 ZINC000259384729 370907912 /nfs/dbraw/zinc/90/79/12/370907912.db2.gz KIJHPRGORKKAEC-SECBINFHSA-N 0 0 203.245 1.042 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)CCc1cccnc1 ZINC000259745731 370937581 /nfs/dbraw/zinc/93/75/81/370937581.db2.gz GIUPZZIKUNPVKC-CHWSQXEVSA-N 0 0 243.310 1.823 10 30 BDEERN C[C@H](N[C@@H]1CCCC[C@@H]1C#N)c1nncn1C ZINC000054828877 369100454 /nfs/dbraw/zinc/10/04/54/369100454.db2.gz DGWCTXXNWGJHRI-HBNTYKKESA-N 0 0 233.319 1.548 10 30 BDEERN C=C(Br)CN1CCCC[C@H]1C=O ZINC000054237751 369060513 /nfs/dbraw/zinc/06/05/13/369060513.db2.gz XGQCDMDHITXOQW-VIFPVBQESA-N 0 0 232.121 1.948 10 30 BDEERN CCOC(=O)c1cn(-c2ccc(C#N)cc2)nn1 ZINC000107263313 369340316 /nfs/dbraw/zinc/34/03/16/369340316.db2.gz ZUXYSOCLDGBQNO-UHFFFAOYSA-N 0 0 242.238 1.316 10 30 BDEERN CCc1nc(C#N)cc(N[C@H]2CCCC[C@H]2O)n1 ZINC000308377000 370134162 /nfs/dbraw/zinc/13/41/62/370134162.db2.gz OKSGSNHBEVXGTR-WDEREUQCSA-N 0 0 246.314 1.626 10 30 BDEERN N#Cc1ncccc1Sc1ncns1 ZINC000130912818 370191071 /nfs/dbraw/zinc/19/10/71/370191071.db2.gz YGZPZCYNWPPFFM-UHFFFAOYSA-N 0 0 220.282 1.956 10 30 BDEERN Cc1cc(NCC(=O)NC2CC2)c(C#N)c(C)n1 ZINC000156554745 371449852 /nfs/dbraw/zinc/44/98/52/371449852.db2.gz RSFKTXRIOAOSTO-UHFFFAOYSA-N 0 0 244.298 1.261 10 30 BDEERN C#CC[C@@H](N)C(=O)c1cc(F)ccc1F ZINC000226827055 371750500 /nfs/dbraw/zinc/75/05/00/371750500.db2.gz FFZWJYLIXKZQHP-SNVBAGLBSA-N 0 0 209.195 1.498 10 30 BDEERN C[C@H](S)C(=O)NC[C@@H]1CCSC1 ZINC000228620467 372057322 /nfs/dbraw/zinc/05/73/22/372057322.db2.gz VODMHCVZMKTTSJ-BQBZGAKWSA-N 0 0 205.348 1.174 10 30 BDEERN O=C1c2ccsc2CCN1C[C@@H]1CO1 ZINC000306256258 372004508 /nfs/dbraw/zinc/00/45/08/372004508.db2.gz XHHCJSPVHYJKJG-SSDOTTSWSA-N 0 0 209.270 1.145 10 30 BDEERN N#Cc1ccncc1NCC[C@@H]1CCCO1 ZINC000133770602 372106598 /nfs/dbraw/zinc/10/65/98/372106598.db2.gz HFKAPLOMWSWWQQ-NSHDSACASA-N 0 0 217.272 1.934 10 30 BDEERN C[C@@H]1Cc2ncn(C[C@H]3CO3)c2C[C@H]1C ZINC000307103637 372086688 /nfs/dbraw/zinc/08/66/88/372086688.db2.gz ARJTVJQZSSLGIR-BBBLOLIVSA-N 0 0 206.289 1.653 10 30 BDEERN C#C[C@@H](C)Nc1nc(Cl)nc(Cl)n1 ZINC000229335401 372144005 /nfs/dbraw/zinc/14/40/05/372144005.db2.gz SCXQEDJTSMAXJS-SCSAIBSYSA-N 0 0 217.059 1.612 10 30 BDEERN C[C@H]1CCCN(CC2(CS)CC2)C1=O ZINC000134124400 372162509 /nfs/dbraw/zinc/16/25/09/372162509.db2.gz CRPFZYYWJXWBKN-VIFPVBQESA-N 0 0 213.346 1.955 10 30 BDEERN O=C(CS)c1ccc2c(c1)OCCCO2 ZINC000057516618 182006332 /nfs/dbraw/zinc/00/63/32/182006332.db2.gz VNEIHMLZGHXZGV-UHFFFAOYSA-N 0 0 224.281 1.960 10 30 BDEERN O=C(C[C@@H](O)c1cccc(Cl)c1)NO ZINC000096931609 182011800 /nfs/dbraw/zinc/01/18/00/182011800.db2.gz RGSGSSVNDBRBSG-MRVPVSSYSA-N 0 0 215.636 1.269 10 30 BDEERN C#CCOc1cccc(Br)n1 ZINC000069017101 373106151 /nfs/dbraw/zinc/10/61/51/373106151.db2.gz GOJVHLBNKGEJBR-UHFFFAOYSA-N 0 0 212.046 1.856 10 30 BDEERN O=C(NC1CCCC1)c1cncc(C#CCO)c1 ZINC000049628197 182110816 /nfs/dbraw/zinc/11/08/16/182110816.db2.gz ZJGYDBUWHIKGPZ-UHFFFAOYSA-N 0 0 244.294 1.098 10 30 BDEERN N#C[C@H]1CC(=O)N(Cc2cscn2)C1 ZINC000070051705 374116630 /nfs/dbraw/zinc/11/66/30/374116630.db2.gz ALLUVBCHTMUZOC-SSDOTTSWSA-N 0 0 207.258 1.015 10 30 BDEERN O=C(NCc1ccccc1C#CCO)C1CCC1 ZINC000049588003 182257331 /nfs/dbraw/zinc/25/73/31/182257331.db2.gz WLTQTUBQFNJMAT-UHFFFAOYSA-N 0 0 243.306 1.447 10 30 BDEERN O=C(c1cncc(C#CCCO)c1)N1CCCC1 ZINC000049628160 182700693 /nfs/dbraw/zinc/70/06/93/182700693.db2.gz AXHOKRUQBWXPRD-UHFFFAOYSA-N 0 0 244.294 1.052 10 30 BDEERN OCCC#Cc1ccc(Cn2cccn2)c(F)c1 ZINC000049618933 183041987 /nfs/dbraw/zinc/04/19/87/183041987.db2.gz RWUCQVAWCSDRRZ-UHFFFAOYSA-N 0 0 244.269 1.804 10 30 BDEERN OCCC#Cc1cccc(OC[C@H]2CCOC2)c1 ZINC000049689733 183042113 /nfs/dbraw/zinc/04/21/13/183042113.db2.gz VVXKHBYCNCWUPK-AWEZNQCLSA-N 0 0 246.306 1.836 10 30 BDEERN OCCC#Cc1ccc(OC[C@@H]2CCOC2)cc1 ZINC000049689730 183042117 /nfs/dbraw/zinc/04/21/17/183042117.db2.gz ANDKLXDCDBZRHZ-CQSZACIVSA-N 0 0 246.306 1.836 10 30 BDEERN CCCN(CC)c1c(C#N)c(C)nn1C ZINC000104325529 169132716 /nfs/dbraw/zinc/13/27/16/169132716.db2.gz FPCPPSUMXRLFJN-UHFFFAOYSA-N 0 0 206.293 1.837 10 30 BDEERN CCCOCCC(=O)NCc1cccc(C#N)c1 ZINC000054434801 169308434 /nfs/dbraw/zinc/30/84/34/169308434.db2.gz YJNDRNZLHNYAPR-UHFFFAOYSA-N 0 0 246.310 1.991 10 30 BDEERN C=C1C(C(C)=O)C(=O)N[C@]1(C)OCCC ZINC000027313420 169312480 /nfs/dbraw/zinc/31/24/80/169312480.db2.gz RVNWZEILVVADRM-LLVKDONJSA-N 0 0 211.261 1.165 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000040222329 169343303 /nfs/dbraw/zinc/34/33/03/169343303.db2.gz VAGCUFUZSCWCPY-GARJFASQSA-N 0 0 232.283 1.630 10 30 BDEERN CCC[C@@H](C#N)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000044822902 169343457 /nfs/dbraw/zinc/34/34/57/169343457.db2.gz OOTBLOVBRKZKSK-DCAQKATOSA-N 0 0 224.304 1.610 10 30 BDEERN CCCOc1ccc(OCC/C(N)=N/O)cc1 ZINC000034957300 169320538 /nfs/dbraw/zinc/32/05/38/169320538.db2.gz KMYZWFXUUGQAJF-UHFFFAOYSA-N 0 0 238.287 1.991 10 30 BDEERN CCCOc1ccc(OC/C(N)=N/O)cc1 ZINC000034957302 169321218 /nfs/dbraw/zinc/32/12/18/169321218.db2.gz MNSJSUROLFCJBK-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN CCC[C@@H](C)NC(=O)CN(C)[C@@H](C)C#N ZINC000045144509 169367601 /nfs/dbraw/zinc/36/76/01/169367601.db2.gz UMNOIEXONSBSEQ-ZJUUUORDSA-N 0 0 211.309 1.135 10 30 BDEERN CCN(CC)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000081181445 535458268 /nfs/dbraw/zinc/45/82/68/535458268.db2.gz QOISXDOWQFHSRP-UWVGGRQHSA-N 0 0 209.293 1.730 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C=O)C1 ZINC000039093727 166666848 /nfs/dbraw/zinc/66/68/48/166666848.db2.gz QZIAFYMLFHEMJA-DTWKUNHWSA-N 0 0 213.277 1.879 10 30 BDEERN N#CCC(=O)N[C@H]1COc2ccccc21 ZINC000070530843 383933850 /nfs/dbraw/zinc/93/38/50/383933850.db2.gz GOBJGPXFIMWUQU-VIFPVBQESA-N 0 0 202.213 1.150 10 30 BDEERN Cc1cn2cnc(CC#N)c2c(Cl)n1 ZINC000089195485 383941784 /nfs/dbraw/zinc/94/17/84/383941784.db2.gz MQGFAJUQYUWUGW-UHFFFAOYSA-N 0 0 206.636 1.757 10 30 BDEERN CCOc1cc(C#N)cc(CC#N)c1[N+](=O)[O-] ZINC000575650084 384021026 /nfs/dbraw/zinc/02/10/26/384021026.db2.gz RNPDQUFIEJLKPI-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN CCc1ccc(O)c(C(=O)NO)c1CC ZINC000039101366 384102608 /nfs/dbraw/zinc/10/26/08/384102608.db2.gz XYZWXCIYWSDRDZ-UHFFFAOYSA-N 0 0 209.245 1.636 10 30 BDEERN CO[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000091251950 384109958 /nfs/dbraw/zinc/10/99/58/384109958.db2.gz CXOBIGBNBLZQJA-UWTATZPHSA-N 0 0 230.079 1.784 10 30 BDEERN COc1ccc([C@H](C)NCC#N)cc1OC ZINC000040491163 384155176 /nfs/dbraw/zinc/15/51/76/384155176.db2.gz PNHDWDYCBWNOBG-VIFPVBQESA-N 0 0 220.272 1.878 10 30 BDEERN COC(=O)Cc1cc(F)c(OC)c(C#N)c1 ZINC000260316361 384239132 /nfs/dbraw/zinc/23/91/32/384239132.db2.gz YFFIWOAPFXNSJW-UHFFFAOYSA-N 0 0 223.203 1.421 10 30 BDEERN Cc1cc(N2CC[C@@H](CO)C2)c(C#N)c(C)n1 ZINC000157619919 384229393 /nfs/dbraw/zinc/22/93/93/384229393.db2.gz BJFIMXFNKMFQGH-LLVKDONJSA-N 0 0 231.299 1.389 10 30 BDEERN C=CCNC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116412662 384324694 /nfs/dbraw/zinc/32/46/94/384324694.db2.gz RERKWPBANNYAKO-JTQLQIEISA-N 0 0 234.303 1.105 10 30 BDEERN CCC1(C(=O)N[C@H]2CCC[C@H]2C#N)CC1 ZINC000335557796 384325798 /nfs/dbraw/zinc/32/57/98/384325798.db2.gz ZKQCDTJMNQTWGI-UWVGGRQHSA-N 0 0 206.289 1.985 10 30 BDEERN CCC1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CC1 ZINC000335557795 384326059 /nfs/dbraw/zinc/32/60/59/384326059.db2.gz ZKQCDTJMNQTWGI-NXEZZACHSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1nsc(N[C@H]2CCO[C@H]2C)c1C#N ZINC000134603508 384376470 /nfs/dbraw/zinc/37/64/70/384376470.db2.gz QVFVNWAYWNITTP-CBAPKCEASA-N 0 0 223.301 1.913 10 30 BDEERN NN=C(N)c1cccc(F)c1Br ZINC000156176295 384381606 /nfs/dbraw/zinc/38/16/06/384381606.db2.gz YYCSWMWRRLHCGN-UHFFFAOYSA-N 0 0 232.056 1.167 10 30 BDEERN CO/N=C/CSC1=CC=CCN1O ZINC000096336351 384453512 /nfs/dbraw/zinc/45/35/12/384453512.db2.gz SPLFCABJLHVTHH-WEVVVXLNSA-N 0 0 200.263 1.454 10 30 BDEERN C=CCN1c2cc(N)ccc2O[C@H](C)C1=O ZINC000011568953 384461689 /nfs/dbraw/zinc/46/16/89/384461689.db2.gz DRQUBJQLQIWOMK-MRVPVSSYSA-N 0 0 218.256 1.569 10 30 BDEERN Cn1cncc1CN[C@@H]1CCC[C@@H]1C#N ZINC000085169560 384506906 /nfs/dbraw/zinc/50/69/06/384506906.db2.gz JDKFZFOPIJTKDY-MWLCHTKSSA-N 0 0 204.277 1.202 10 30 BDEERN Cn1ccc(CN[C@@H]2CCC[C@@H]2C#N)c1 ZINC000085604272 384539744 /nfs/dbraw/zinc/53/97/44/384539744.db2.gz VVQKZVPDZCYODC-VXGBXAGGSA-N 0 0 203.289 1.807 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C=O)C1 ZINC000098095999 384593896 /nfs/dbraw/zinc/59/38/96/384593896.db2.gz QZIAFYMLFHEMJA-BDAKNGLRSA-N 0 0 213.277 1.879 10 30 BDEERN Cc1nnc(N[C@H]2CCC[C@@H]2C#N)nc1C ZINC000309884037 384691355 /nfs/dbraw/zinc/69/13/55/384691355.db2.gz XFIFZOZNGKVBAW-ZJUUUORDSA-N 0 0 217.276 1.593 10 30 BDEERN N#CCCN1CCOC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000408042139 384706921 /nfs/dbraw/zinc/70/69/21/384706921.db2.gz GFFDTULVMPPDGD-UPJWGTAASA-N 0 0 238.331 1.152 10 30 BDEERN N#Cc1ccc(NCC2CC(O)C2)nc1 ZINC000084448673 384712007 /nfs/dbraw/zinc/71/20/07/384712007.db2.gz REKVMDRRRFXRGD-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN N#CCCC[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000105898464 384816430 /nfs/dbraw/zinc/81/64/30/384816430.db2.gz XESZLVKGWKKSOM-NSHDSACASA-N 0 0 219.292 1.219 10 30 BDEERN COc1cc(OC(F)F)c(CC#N)cc1N ZINC000575717216 384883538 /nfs/dbraw/zinc/88/35/38/384883538.db2.gz NOJSAKSEQKYRDW-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCCS1 ZINC000250641305 384909376 /nfs/dbraw/zinc/90/93/76/384909376.db2.gz HJEKGKXQXUWOQS-IVZWLZJFSA-N 0 0 224.329 1.690 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CC(F)(F)C1 ZINC000336168749 384933060 /nfs/dbraw/zinc/93/30/60/384933060.db2.gz LLTVLFSMJOXIMD-IONNQARKSA-N 0 0 228.242 1.840 10 30 BDEERN C=CC[C@H](CO)Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000302148861 384973704 /nfs/dbraw/zinc/97/37/04/384973704.db2.gz SMZGLJKKJMJEDZ-SECBINFHSA-N 0 0 248.242 1.210 10 30 BDEERN N#CCc1cc(C#N)nc(OC(F)(F)F)c1 ZINC000390156045 385179847 /nfs/dbraw/zinc/17/98/47/385179847.db2.gz WOFNQWHUUIETIE-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C[C@@H](C[C@H]1CCCO1)NC(=O)C(C)(C)C#N ZINC000407987843 385302255 /nfs/dbraw/zinc/30/22/55/385302255.db2.gz RQCDRRQMOBYLDX-VHSXEESVSA-N 0 0 224.304 1.610 10 30 BDEERN Cn1ncc2c1ncnc2N[C@H]1CCC[C@@H]1C#N ZINC000407974627 385271211 /nfs/dbraw/zinc/27/12/11/385271211.db2.gz GDHOYUQSJSFVJH-SCZZXKLOSA-N 0 0 242.286 1.467 10 30 BDEERN Cc1[nH]n(C)c2nnc(NC(=O)C(C)(C)C#N)c1-2 ZINC000408061963 385436613 /nfs/dbraw/zinc/43/66/13/385436613.db2.gz MOOLLAWECBWUCW-UHFFFAOYSA-N 0 0 246.274 1.093 10 30 BDEERN Cc1noc([C@H]2COCCN2CC2(C#N)CC2)n1 ZINC000408035316 385552663 /nfs/dbraw/zinc/55/26/63/385552663.db2.gz LENSCJNHJGTZHH-SNVBAGLBSA-N 0 0 248.286 1.055 10 30 BDEERN C=CCC[C@H](O)CN[C@@H](C)c1ncc(C)o1 ZINC000309526064 385662552 /nfs/dbraw/zinc/66/25/52/385662552.db2.gz COKAYKOFEMFOGU-QWRGUYRKSA-N 0 0 224.304 1.961 10 30 BDEERN CCc1nc(Br)cc(C#N)n1 ZINC000260867292 385990778 /nfs/dbraw/zinc/99/07/78/385990778.db2.gz ZJBHJTIIZAHDNU-UHFFFAOYSA-N 0 0 212.050 1.673 10 30 BDEERN C[C@@H]1C[C@](N)(C#N)CCN1C(=O)OC(C)(C)C ZINC000260760888 385953003 /nfs/dbraw/zinc/95/30/03/385953003.db2.gz NFTOGDOMEYGDLO-SKDRFNHKSA-N 0 0 239.319 1.627 10 30 BDEERN CC#CCCNc1ccc(Br)nn1 ZINC000575558154 386001672 /nfs/dbraw/zinc/00/16/72/386001672.db2.gz BLCMQLSESUAIAR-UHFFFAOYSA-N 0 0 240.104 1.486 10 30 BDEERN C=C(C)Cn1cc(Br)c(N)n1 ZINC000575559829 386008447 /nfs/dbraw/zinc/00/84/47/386008447.db2.gz PQCQFSAMJUHPSJ-UHFFFAOYSA-N 0 0 216.082 1.634 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc[nH]c1=O ZINC000408331560 386098874 /nfs/dbraw/zinc/09/88/74/386098874.db2.gz RKYSXPVKFQMNHM-WPRPVWTQSA-N 0 0 231.255 1.209 10 30 BDEERN C[C@H]1CC[C@](C#N)(NCc2ccccc2)CN1 ZINC000307720510 386099702 /nfs/dbraw/zinc/09/97/02/386099702.db2.gz UKJONURWEUXGGO-GXTWGEPZSA-N 0 0 229.327 1.810 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)NCCC#N ZINC000408370260 386441598 /nfs/dbraw/zinc/44/15/98/386441598.db2.gz ISCYKXGVKAGNKR-ZJUUUORDSA-N 0 0 210.277 1.221 10 30 BDEERN COC(=O)[C@@]1(C)CCCN1CC1(C#N)CC1 ZINC000408368175 386392380 /nfs/dbraw/zinc/39/23/80/386392380.db2.gz DCCKRKSUPUSSSE-LLVKDONJSA-N 0 0 222.288 1.318 10 30 BDEERN COC(=O)c1nn(CC#N)c(C)c1Cl ZINC000575602845 386435202 /nfs/dbraw/zinc/43/52/02/386435202.db2.gz TZTUINHLWFMIAP-UHFFFAOYSA-N 0 0 213.624 1.155 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccco1 ZINC000061889246 386553635 /nfs/dbraw/zinc/55/36/35/386553635.db2.gz VOGVZAAEJRJICN-IUCAKERBSA-N 0 0 204.229 1.702 10 30 BDEERN C=C[C@H](C)c1[nH]nc2nc(Cl)nc(N)c21 ZINC000095935943 386555330 /nfs/dbraw/zinc/55/53/30/386555330.db2.gz HFQISSGHOFWDAY-BYPYZUCNSA-N 0 0 223.667 1.878 10 30 BDEERN Cc1cnc(S[C@@H](C)CC#N)[nH]c1=O ZINC000307419600 386648499 /nfs/dbraw/zinc/64/84/99/386648499.db2.gz NFDFAUVRQPALHC-ZETCQYMHSA-N 0 0 209.274 1.885 10 30 BDEERN C#CCNc1cc(Cl)nc(Cl)n1 ZINC000307354175 386617507 /nfs/dbraw/zinc/61/75/07/386617507.db2.gz QLYZIKQGNWDXEI-UHFFFAOYSA-N 0 0 202.044 1.829 10 30 BDEERN CCOC(=O)c1c(F)c(C#N)ccc1[N+](=O)[O-] ZINC000575344718 386710841 /nfs/dbraw/zinc/71/08/41/386710841.db2.gz WTACHSBVZWYPME-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)c1ccc(C#N)nc1OC(F)(F)F ZINC000575374325 386787070 /nfs/dbraw/zinc/78/70/70/386787070.db2.gz NSAHTNKFHADAMW-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1cc([N+](=O)[O-])ncc1OC(F)(F)F ZINC000575375690 386801478 /nfs/dbraw/zinc/80/14/78/386801478.db2.gz INPOWODKVUCCSW-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1cc(OC(F)(F)F)ncc1[N+](=O)[O-] ZINC000575375619 386801979 /nfs/dbraw/zinc/80/19/79/386801979.db2.gz DZOITLFMCOCFMI-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(OC(F)(F)F)n1 ZINC000575375887 386803254 /nfs/dbraw/zinc/80/32/54/386803254.db2.gz VHAZVZVISURPEN-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CCc1cc(CC(=O)OC)c(CO)cc1C#N ZINC000575386255 386947249 /nfs/dbraw/zinc/94/72/49/386947249.db2.gz JGVAQQFPXUJPTO-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)Cc1cc(O)c(C#N)c(CC)c1 ZINC000575386258 386947324 /nfs/dbraw/zinc/94/73/24/386947324.db2.gz JJNKAONGTXGEMD-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(CO)c1CC ZINC000575386267 386947622 /nfs/dbraw/zinc/94/76/22/386947622.db2.gz KZAYUPLTSPCPJI-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCc1cc(C#N)cc(CC(=O)OC)c1CO ZINC000575386207 386945673 /nfs/dbraw/zinc/94/56/73/386945673.db2.gz ATESRZVEPWIKTC-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN COC(=O)c1cc(OC(F)F)cc(C#N)c1O ZINC000575386159 386945994 /nfs/dbraw/zinc/94/59/94/386945994.db2.gz WXGBFRAXWNZGAJ-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1cc(C(=O)OC)cc(C#N)c1[N+](=O)[O-] ZINC000575388941 386952656 /nfs/dbraw/zinc/95/26/56/386952656.db2.gz MCCOGWCRQBPYRQ-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1cc(C#N)cc(C(=O)OC)c1[N+](=O)[O-] ZINC000575388911 386953230 /nfs/dbraw/zinc/95/32/30/386953230.db2.gz KQASHUZDOIUWHB-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1ccc([N+](=O)[O-])c(CC(=O)OC)c1C#N ZINC000575388996 386953474 /nfs/dbraw/zinc/95/34/74/386953474.db2.gz PIVZSNQFOVRVSJ-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(F)cc1CO ZINC000575390059 386954096 /nfs/dbraw/zinc/95/40/96/386954096.db2.gz RKYUXASDQNXDGJ-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1ccc(F)c(C#N)c1CO ZINC000575390055 386955186 /nfs/dbraw/zinc/95/51/86/386955186.db2.gz QSQNAJBIGRRJDP-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN COC(=O)c1cc(C#N)cc([N+](=O)[O-])c1C=O ZINC000575391244 386958215 /nfs/dbraw/zinc/95/82/15/386958215.db2.gz QJOYMLRSWPRXSF-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1cc(CO)c(C#N)c(C(F)F)c1 ZINC000575388026 386958265 /nfs/dbraw/zinc/95/82/65/386958265.db2.gz SHBISECMEDYBKH-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(O)c1C(F)F ZINC000575388074 386958837 /nfs/dbraw/zinc/95/88/37/386958837.db2.gz UQZDYHUAWRJMQT-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1cc(CC(=O)OC)cc(OC)c1C#N ZINC000575388035 386959180 /nfs/dbraw/zinc/95/91/80/386959180.db2.gz NVUWJGHQNICUIG-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(O)cc1C=O ZINC000575390669 386959946 /nfs/dbraw/zinc/95/99/46/386959946.db2.gz NVXQVDAWNAPFNA-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(C)cc1CO ZINC000575391149 386961767 /nfs/dbraw/zinc/96/17/67/386961767.db2.gz NCQYYJOYGSAZFX-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(C)c1C#N ZINC000575392577 386962376 /nfs/dbraw/zinc/96/23/76/386962376.db2.gz RAOZRCQOTKPJPX-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(C=O)c1OC ZINC000575392478 386962382 /nfs/dbraw/zinc/96/23/82/386962382.db2.gz HIQYEDKBXHPZPY-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)c(C=O)c1 ZINC000575392735 386962687 /nfs/dbraw/zinc/96/26/87/386962687.db2.gz TWWSMJOTTMKPRP-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)Cc1cc(C#N)c(OC)c(C=O)c1 ZINC000575392439 386965789 /nfs/dbraw/zinc/96/57/89/386965789.db2.gz BTPVBLKPGYLVGA-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCSC[C@@H](C)N(C)c1cnc(C#N)cn1 ZINC000126102825 386973606 /nfs/dbraw/zinc/97/36/06/386973606.db2.gz SQWDWSILXRUKNG-SECBINFHSA-N 0 0 236.344 1.926 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(OC)c1C ZINC000575393375 386973981 /nfs/dbraw/zinc/97/39/81/386973981.db2.gz CFUFBCSZPVRQBU-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1cc(C)c([N+](=O)[O-])c(C#N)c1 ZINC000575394163 386991989 /nfs/dbraw/zinc/99/19/89/386991989.db2.gz GEHCEHSZGXAWHN-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)c(C=O)c1 ZINC000575387574 386949202 /nfs/dbraw/zinc/94/92/02/386949202.db2.gz IKXMKJFPGWTZCF-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)c1cc(CC)c(C#N)c(CO)c1 ZINC000575386412 386949933 /nfs/dbraw/zinc/94/99/33/386949933.db2.gz SLJIWFCFJQYNON-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN C[C@H]1CC[C@@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575465348 387066704 /nfs/dbraw/zinc/06/67/04/387066704.db2.gz HGINLJONBSKFEL-CABZTGNLSA-N 0 0 240.303 1.972 10 30 BDEERN CN[C@@H](C#N)c1ccncc1Br ZINC000575578993 387046038 /nfs/dbraw/zinc/04/60/38/387046038.db2.gz WSSFOURAKWABKT-QMMMGPOBSA-N 0 0 226.077 1.628 10 30 BDEERN CC(C)(C#N)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398853235 387011800 /nfs/dbraw/zinc/01/18/00/387011800.db2.gz UJJYJRIXZOUWLN-HBNTYKKESA-N 0 0 236.315 1.156 10 30 BDEERN O=C(C#CBr)N[C@@]12C[C@@H]1CCC2 ZINC000575482379 387189091 /nfs/dbraw/zinc/18/90/91/387189091.db2.gz WJFZVZUBJFQROW-CBAPKCEASA-N 0 0 228.089 1.401 10 30 BDEERN Cn1ncc(Br)c1C(=O)CC#N ZINC000575483928 387194761 /nfs/dbraw/zinc/19/47/61/387194761.db2.gz RMYVPWXXYPBISH-UHFFFAOYSA-N 0 0 228.049 1.279 10 30 BDEERN Cc1nsc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000306224849 387307807 /nfs/dbraw/zinc/30/78/07/387307807.db2.gz DXGYRUGOOKLJFC-SFYZADRCSA-N 0 0 208.290 1.951 10 30 BDEERN COC(=O)c1c(Cl)c(C)nn1CC#N ZINC000575602546 387370069 /nfs/dbraw/zinc/37/00/69/387370069.db2.gz MAIGXWLYFHCQTF-UHFFFAOYSA-N 0 0 213.624 1.155 10 30 BDEERN C[C@@H]1NCCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496447 387332119 /nfs/dbraw/zinc/33/21/19/387332119.db2.gz KVNZPUQVKITFEM-JOYOIKCWSA-N 0 0 239.319 1.545 10 30 BDEERN O=C(C#CBr)NC1CC2(CCC2)C1 ZINC000575595667 387333826 /nfs/dbraw/zinc/33/38/26/387333826.db2.gz SAGCPKVNLMMWCC-UHFFFAOYSA-N 0 0 242.116 1.791 10 30 BDEERN COc1c(C#N)ccc([N+](=O)[O-])c1OC ZINC000575671797 387337412 /nfs/dbraw/zinc/33/74/12/387337412.db2.gz OKSBYSPZSVMANF-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN COc1cc(OC)c([N+](=O)[O-])cc1CC#N ZINC000575672799 387339933 /nfs/dbraw/zinc/33/99/33/387339933.db2.gz ODTBKCZRRYMMDF-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN CCOc1cc(N)c(CC#N)cc1OC ZINC000575718419 387424501 /nfs/dbraw/zinc/42/45/01/387424501.db2.gz SEYKWJJVPJKCIM-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(N)c1Cl ZINC000575716041 387430441 /nfs/dbraw/zinc/43/04/41/387430441.db2.gz GTHOWINQZJDIEW-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN CCOc1cc([N+](=O)[O-])cc(CC#N)c1N ZINC000575718820 387431782 /nfs/dbraw/zinc/43/17/82/387431782.db2.gz ZQRSPSIJWLZSOS-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN COc1c(N)c(OC(F)F)ccc1CC#N ZINC000575716851 387433396 /nfs/dbraw/zinc/43/33/96/387433396.db2.gz KLOVBXHGTALWHH-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN COc1ccc(N)c([N+](=O)[O-])c1CC#N ZINC000575716547 387433831 /nfs/dbraw/zinc/43/38/31/387433831.db2.gz GTWNONLZBFSVTF-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(OC(F)F)c(N)cc1N ZINC000575723019 387446468 /nfs/dbraw/zinc/44/64/68/387446468.db2.gz MDKRKSDUGIWXGY-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccc(F)c(C#N)c1 ZINC000103394328 387401787 /nfs/dbraw/zinc/40/17/87/387401787.db2.gz YAEGBKLMGSOESP-MRVPVSSYSA-N 0 0 236.246 1.918 10 30 BDEERN N#CCc1cc(Br)cc(O)c1N ZINC000575714161 387419466 /nfs/dbraw/zinc/41/94/66/387419466.db2.gz MDFMGMMTNOFBFK-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN CCOc1c(CC#N)cc(C#N)cc1[N+](=O)[O-] ZINC000575651128 387886937 /nfs/dbraw/zinc/88/69/37/387886937.db2.gz XNTZXHUKUUTXIA-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN CCOc1cc(C#N)c([N+](=O)[O-])cc1CC#N ZINC000575651206 387887596 /nfs/dbraw/zinc/88/75/96/387887596.db2.gz ZCNDRBMZUPFJPC-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN Cc1cc(C)c(C#N)c(OCCCO)n1 ZINC000040509195 177837826 /nfs/dbraw/zinc/83/78/26/177837826.db2.gz AGLOUDCLSOAJAX-UHFFFAOYSA-N 0 0 206.245 1.331 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000231318941 388009238 /nfs/dbraw/zinc/00/92/38/388009238.db2.gz OLOPRRXYQNPKED-PWSUYJOCSA-N 0 0 246.314 1.620 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000163886055 388099407 /nfs/dbraw/zinc/09/94/07/388099407.db2.gz BSFNVOPLGTWQDD-LPEHRKFASA-N 0 0 210.277 1.076 10 30 BDEERN C=C(C)CN(CC)Cc1nnc(CC)n1C ZINC000195430202 388163190 /nfs/dbraw/zinc/16/31/90/388163190.db2.gz VWVAXDVZDBWCLD-UHFFFAOYSA-N 0 0 222.336 1.776 10 30 BDEERN Cc1nc(CNc2cnc(C#N)cn2)oc1C ZINC000133219688 388381097 /nfs/dbraw/zinc/38/10/97/388381097.db2.gz BBOQWJVNALFOPR-UHFFFAOYSA-N 0 0 229.243 1.565 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000253282230 388588830 /nfs/dbraw/zinc/58/88/30/388588830.db2.gz ZDNXDLYOTYNFQH-KXUCPTDWSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@](C)(CCO)Nc1ccc(C#N)nn1 ZINC000301959262 388617342 /nfs/dbraw/zinc/61/73/42/388617342.db2.gz LVVBVPSMNKJTDI-LLVKDONJSA-N 0 0 220.276 1.311 10 30 BDEERN Cc1ccc(N[C@H]2CCC[C@H]2O)nc1C#N ZINC000302690545 388625918 /nfs/dbraw/zinc/62/59/18/388625918.db2.gz ZIZNJEYUBWLODG-GXSJLCMTSA-N 0 0 217.272 1.587 10 30 BDEERN Cc1cc(C)c(C#N)c(NCC2CC(O)C2)n1 ZINC000091525485 388633189 /nfs/dbraw/zinc/63/31/89/388633189.db2.gz LVPWZBUQMCXIHS-UHFFFAOYSA-N 0 0 231.299 1.753 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000225790975 388690862 /nfs/dbraw/zinc/69/08/62/388690862.db2.gz HMYHVLVLHBGPGQ-IVZWLZJFSA-N 0 0 210.277 1.172 10 30 BDEERN CC(C)(C)OC(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000258889742 388718080 /nfs/dbraw/zinc/71/80/80/388718080.db2.gz FKKDSALFHOLQNR-UHFFFAOYSA-N 0 0 246.266 1.838 10 30 BDEERN C[C@@H](C=O)N1CCC=C(Br)C1 ZINC000575463931 388830936 /nfs/dbraw/zinc/83/09/36/388830936.db2.gz OGTMTBQGLLAMLO-ZETCQYMHSA-N 0 0 218.094 1.558 10 30 BDEERN Cc1ccc(N2CCC[C@@H]2CO)nc1C#N ZINC000302636872 388847693 /nfs/dbraw/zinc/84/76/93/388847693.db2.gz KJHYCJRVBWADIN-SNVBAGLBSA-N 0 0 217.272 1.223 10 30 BDEERN C[C@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)CN1C ZINC000575497305 388982412 /nfs/dbraw/zinc/98/24/12/388982412.db2.gz UJPAHNNKUWYUTG-CABZTGNLSA-N 0 0 239.319 1.497 10 30 BDEERN C=C1CN(c2ncc(N)cc2Br)C1 ZINC000575501462 388990109 /nfs/dbraw/zinc/99/01/09/388990109.db2.gz LUXDWWTVOLSVDL-UHFFFAOYSA-N 0 0 240.104 1.803 10 30 BDEERN CC[C@H]1C[C@@H](NC(=O)C#CBr)CO1 ZINC000575509463 389003107 /nfs/dbraw/zinc/00/31/07/389003107.db2.gz NLPMCPPRGXYTMN-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@@H]1C[C@@H](C)CN(c2cc(/C(N)=N/O)ccn2)C1 ZINC000019512351 132326005 /nfs/dbraw/zinc/32/60/05/132326005.db2.gz TVYJVBYXEDLRDK-NXEZZACHSA-N 0 0 248.330 1.658 10 30 BDEERN COc1cccc(N2CCN(C[C@H]3CO3)CC2)c1 ZINC000019844101 132327532 /nfs/dbraw/zinc/32/75/32/132327532.db2.gz WYICHZLUWCVDFP-AWEZNQCLSA-N 0 0 248.326 1.216 10 30 BDEERN C[C@H]1CN(c2ccc(/C(N)=N/O)cc2)C[C@H](C)O1 ZINC000019865661 132327926 /nfs/dbraw/zinc/32/79/26/132327926.db2.gz NXDYJTPTAVOSLY-UWVGGRQHSA-N 0 0 249.314 1.395 10 30 BDEERN C[C@H](C#N)CN1CCN(c2ccccc2)CC1 ZINC000031945851 132334708 /nfs/dbraw/zinc/33/47/08/132334708.db2.gz GISGXLKTCWFCGY-CYBMUJFWSA-N 0 0 229.327 1.968 10 30 BDEERN C[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C(=O)N1 ZINC000036756477 132342555 /nfs/dbraw/zinc/34/25/55/132342555.db2.gz WJVALABMJFFFMN-MRVPVSSYSA-N 0 0 229.239 1.393 10 30 BDEERN C[C@@H]1CN(c2ccc(N)cc2C#N)CCO1 ZINC000041020129 132348938 /nfs/dbraw/zinc/34/89/38/132348938.db2.gz YHIRNIBXDGAGAU-SECBINFHSA-N 0 0 217.272 1.366 10 30 BDEERN Cc1ccc(C#N)c(N2CCCC[C@H]2C(N)=O)c1 ZINC000051598140 132361515 /nfs/dbraw/zinc/36/15/15/132361515.db2.gz BZVLCPTZTJRFLL-LBPRGKRZSA-N 0 0 243.310 1.711 10 30 BDEERN CC[C@@H]1C(=O)NCCN1c1ccccc1C#N ZINC000104129425 132434372 /nfs/dbraw/zinc/43/43/72/132434372.db2.gz DNESWVAIGDDQJD-LLVKDONJSA-N 0 0 229.283 1.273 10 30 BDEERN N#Cc1cc(F)ccc1N1CCCC[C@H]1C(N)=O ZINC000104233839 132435561 /nfs/dbraw/zinc/43/55/61/132435561.db2.gz CRNDPBBNWARYIJ-LBPRGKRZSA-N 0 0 247.273 1.542 10 30 BDEERN Cc1nc(C)c(F)c(N[C@H](C)CC#N)n1 ZINC000308852719 133450536 /nfs/dbraw/zinc/45/05/36/133450536.db2.gz OXPBKULBVTUWFF-ZCFIWIBFSA-N 0 0 208.240 1.947 10 30 BDEERN Cc1cnc([C@H](C)NCC2(C#N)CC2)o1 ZINC000308979707 133452471 /nfs/dbraw/zinc/45/24/71/133452471.db2.gz HRKSDZFQPMYVEX-VIFPVBQESA-N 0 0 205.261 1.937 10 30 BDEERN CC(=O)c1c[nH]c(C(=O)N[C@H]2CCC[C@H]2C#N)c1 ZINC000336027010 134057272 /nfs/dbraw/zinc/05/72/72/134057272.db2.gz CYDXTOCWSGSIMW-ONGXEEELSA-N 0 0 245.282 1.639 10 30 BDEERN C[C@@H]1CCCN(S(=O)(=O)CCC#N)CC1 ZINC000336273992 134141957 /nfs/dbraw/zinc/14/19/57/134141957.db2.gz AMNZSXDYFPJZAJ-SNVBAGLBSA-N 0 0 230.333 1.352 10 30 BDEERN C=CCO[C@@H]1CCN(c2nccnc2N(C)C)C1 ZINC000302200948 134157491 /nfs/dbraw/zinc/15/74/91/134157491.db2.gz RXQCRDPOEMNMEH-LLVKDONJSA-N 0 0 248.330 1.324 10 30 BDEERN CC[C@H](C#N)NC(=O)C[C@@H]1CCCC[C@@H]1O ZINC000355494320 134173301 /nfs/dbraw/zinc/17/33/01/134173301.db2.gz DXDXIKUURZAVQW-AXFHLTTASA-N 0 0 224.304 1.346 10 30 BDEERN C=CCCN(C)S(=O)(=O)c1ccc(O)cc1 ZINC000304288307 134237297 /nfs/dbraw/zinc/23/72/97/134237297.db2.gz YQMKMFMSFGGCAV-UHFFFAOYSA-N 0 0 241.312 1.589 10 30 BDEERN C[C@H](C#N)N1CCC(C(=O)N2CCCCC2)CC1 ZINC000171015778 134254312 /nfs/dbraw/zinc/25/43/12/134254312.db2.gz NGXVZVOJKCPHOP-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN C=C(C)CN(C)Cc1nnc(C(C)C)n1C ZINC000181324447 134335923 /nfs/dbraw/zinc/33/59/23/134335923.db2.gz ZFSUODSJRXRBLD-UHFFFAOYSA-N 0 0 222.336 1.946 10 30 BDEERN COc1cccc(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000224387274 134346360 /nfs/dbraw/zinc/34/63/60/134346360.db2.gz YZKZTZCJRACGQR-ZYHUDNBSSA-N 0 0 231.299 1.872 10 30 BDEERN N#CCC(=O)N[C@H]1CCOc2ccccc21 ZINC000051987816 134385329 /nfs/dbraw/zinc/38/53/29/134385329.db2.gz WVMPGOZMCMVVHF-JTQLQIEISA-N 0 0 216.240 1.540 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000151298334 134464347 /nfs/dbraw/zinc/46/43/47/134464347.db2.gz AATRVBGPEUKVJI-SCVCMEIPSA-N 0 0 224.304 1.608 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000189438660 134547961 /nfs/dbraw/zinc/54/79/61/134547961.db2.gz WEWQNHGFLHALIO-RYUDHWBXSA-N 0 0 241.331 1.510 10 30 BDEERN C=CCN(CCOC)C(=O)N[C@H](C)C(C)C ZINC000190366684 134560044 /nfs/dbraw/zinc/56/00/44/134560044.db2.gz RWIVUKJSSJSONS-LLVKDONJSA-N 0 0 228.336 1.875 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)[C@H]1CCCO[C@H]1C ZINC000190824531 134564534 /nfs/dbraw/zinc/56/45/34/134564534.db2.gz YPNYVWSSWANTBK-GVXVVHGQSA-N 0 0 238.331 1.856 10 30 BDEERN CCCCS(=O)(=O)N(CC#N)CCC ZINC000045092447 134610745 /nfs/dbraw/zinc/61/07/45/134610745.db2.gz NUVICJTWVKPWDO-UHFFFAOYSA-N 0 0 218.322 1.352 10 30 BDEERN N#CCN[C@@H]1CCCC[C@H]1n1cccn1 ZINC000128059362 134611279 /nfs/dbraw/zinc/61/12/79/134611279.db2.gz NCDIBKLIOYSAPH-GHMZBOCLSA-N 0 0 204.277 1.480 10 30 BDEERN COC1CCN(C(=O)N[C@@H](C)CC#N)CC1 ZINC000408282941 134671993 /nfs/dbraw/zinc/67/19/93/134671993.db2.gz CXRLNDYLBQPFHE-VIFPVBQESA-N 0 0 225.292 1.109 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccon1 ZINC000061888332 134803006 /nfs/dbraw/zinc/80/30/06/134803006.db2.gz VRAMWIRLJBPXCW-SFYZADRCSA-N 0 0 205.217 1.097 10 30 BDEERN COC[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000103433522 134845610 /nfs/dbraw/zinc/84/56/10/134845610.db2.gz LIBQBLGRVDOINN-KOLCDFICSA-N 0 0 212.293 1.323 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cccc(CC#N)c1 ZINC000171050774 134880939 /nfs/dbraw/zinc/88/09/39/134880939.db2.gz ATDHMVXZWILWDT-CABZTGNLSA-N 0 0 214.268 1.891 10 30 BDEERN CCCCOC[C@@H](O)CN(C)[C@H](C)CC#N ZINC000248648112 135018805 /nfs/dbraw/zinc/01/88/05/135018805.db2.gz JIOFYGRIDMMDPV-NEPJUHHUSA-N 0 0 228.336 1.398 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000252504076 135092387 /nfs/dbraw/zinc/09/23/87/135092387.db2.gz OZSHBQPIOBGGTN-CKYFFXLPSA-N 0 0 224.304 1.610 10 30 BDEERN N#Cc1cc(F)ccc1N1CC[C@H](CCO)C1 ZINC000078365235 135119478 /nfs/dbraw/zinc/11/94/78/135119478.db2.gz SWZUUTPBALRSKO-SNVBAGLBSA-N 0 0 234.274 1.906 10 30 BDEERN Cc1noc(C)c1CC(=O)N[C@H]1CCC[C@H]1C#N ZINC000259928530 135145329 /nfs/dbraw/zinc/14/53/29/135145329.db2.gz KGJHUTNIWCTTLT-JQWIXIFHSA-N 0 0 247.298 1.642 10 30 BDEERN Cc1noc(C)c1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000260011535 135146198 /nfs/dbraw/zinc/14/61/98/135146198.db2.gz NXZAFASVRDPDPD-ZJUUUORDSA-N 0 0 233.271 1.714 10 30 BDEERN C#CCNC(=O)N[C@@H]1CCOc2ccccc21 ZINC000045113783 135226971 /nfs/dbraw/zinc/22/69/71/135226971.db2.gz HAPHRRFZEZKYCK-LLVKDONJSA-N 0 0 230.267 1.443 10 30 BDEERN CC[C@](C)(C#N)C(=O)N(C)CC1CC(O)C1 ZINC000136269391 135608955 /nfs/dbraw/zinc/60/89/55/135608955.db2.gz NWLJHJVVGDRWJB-RTYFJBAXSA-N 0 0 224.304 1.156 10 30 BDEERN Cc1cc([C@H](C#N)CO)ncc1Br ZINC000164012642 397790453 /nfs/dbraw/zinc/79/04/53/397790453.db2.gz OFXOEVRQWXQKOL-SSDOTTSWSA-N 0 0 241.088 1.752 10 30 BDEERN CC(C)=CC(=O)C[C@@H]1CN(C)CCN1C ZINC000149298313 397801027 /nfs/dbraw/zinc/80/10/27/397801027.db2.gz RZYGYZRFECGJNS-LLVKDONJSA-N 0 0 210.321 1.158 10 30 BDEERN N#C[C@@H]1CN(c2csc(C=O)c2)CCO1 ZINC000160566987 397999561 /nfs/dbraw/zinc/99/95/61/397999561.db2.gz RLIGSNCWFPWOJY-SECBINFHSA-N 0 0 222.269 1.289 10 30 BDEERN COCc1ccc(N(CC#N)CC#N)cc1 ZINC000584647850 398080881 /nfs/dbraw/zinc/08/08/81/398080881.db2.gz MAVXHFKHKZJLJJ-UHFFFAOYSA-N 0 0 215.256 1.687 10 30 BDEERN N#Cc1cccc(NC2CC(CO)C2)c1[N+](=O)[O-] ZINC000596555851 398083934 /nfs/dbraw/zinc/08/39/34/398083934.db2.gz JJZBDSZXCXLZLI-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)nc(C)n1 ZINC000260110109 322883624 /nfs/dbraw/zinc/88/36/24/322883624.db2.gz YXWBAOWKSMTPDS-GHMZBOCLSA-N 0 0 244.298 1.516 10 30 BDEERN C#CCCN(C)[C@H](C)C(=O)OC(C)(C)C ZINC000270629683 166135488 /nfs/dbraw/zinc/13/54/88/166135488.db2.gz QEARVEHBCYISOR-SNVBAGLBSA-N 0 0 211.305 1.672 10 30 BDEERN C#CCNC(=O)c1cnc(Cl)c(Cl)c1 ZINC000019503009 166185376 /nfs/dbraw/zinc/18/53/76/166185376.db2.gz BIXVXMMPGVPYFQ-UHFFFAOYSA-N 0 0 229.066 1.751 10 30 BDEERN C#CCNC(=O)c1ccc(OCC)c(N)c1 ZINC000040308626 166186296 /nfs/dbraw/zinc/18/62/96/166186296.db2.gz WBXFSJXQTRHIPN-UHFFFAOYSA-N 0 0 218.256 1.031 10 30 BDEERN C#CCNCC(=O)Nc1ccc(F)c(F)c1F ZINC000095082326 166187740 /nfs/dbraw/zinc/18/77/40/166187740.db2.gz ZGLPRFHQTRMJSQ-UHFFFAOYSA-N 0 0 242.200 1.265 10 30 BDEERN C#CCNC1(C(=O)OC)CCC(C)CC1 ZINC000051964508 166187926 /nfs/dbraw/zinc/18/79/26/166187926.db2.gz BYEYODFWIXXHKA-UHFFFAOYSA-N 0 0 209.289 1.331 10 30 BDEERN C#CC[NH2+][C@](CCC)(C(=O)[O-])c1ccccc1 ZINC000041731242 166191840 /nfs/dbraw/zinc/19/18/40/166191840.db2.gz ZGXCBBCUCILZAS-AWEZNQCLSA-N 0 0 231.295 1.989 10 30 BDEERN C#C[C@@H](C[C@H](C)O)NC(=O)OC(C)(C)C ZINC000039093721 166212606 /nfs/dbraw/zinc/21/26/06/166212606.db2.gz QPYOYFVRLBOWGP-IUCAKERBSA-N 0 0 213.277 1.284 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H]([NH3+])CCC)c1 ZINC000036873009 166222167 /nfs/dbraw/zinc/22/21/67/166222167.db2.gz UYIGOLVMTAAQLV-GFCCVEGCSA-N 0 0 216.284 1.734 10 30 BDEERN C#Cc1nc(C)c(Br)c(C)n1 ZINC000095929707 166225357 /nfs/dbraw/zinc/22/53/57/166225357.db2.gz IQCSFJVEGBMQNS-UHFFFAOYSA-N 0 0 211.062 1.837 10 30 BDEERN C#Cc1cccc(NC[C@@H](C)C(N)=O)c1 ZINC000037227068 166223664 /nfs/dbraw/zinc/22/36/64/166223664.db2.gz PVIVTISVYYEQCU-SECBINFHSA-N 0 0 202.257 1.201 10 30 BDEERN C=CCN(CC)S(=O)(=O)c1ccccc1 ZINC000005795047 166325624 /nfs/dbraw/zinc/32/56/24/166325624.db2.gz ZDRTVVILQFYRPB-UHFFFAOYSA-N 0 0 225.313 1.883 10 30 BDEERN C=CCN1C[C@H](c2cccc(F)c2)OCC1=O ZINC000090750602 166361195 /nfs/dbraw/zinc/36/11/95/166361195.db2.gz HUZKNTAQXAZBMB-GFCCVEGCSA-N 0 0 235.258 1.912 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1ccccc1 ZINC000020312321 166389005 /nfs/dbraw/zinc/38/90/05/166389005.db2.gz PMPSJIGYOPDUKR-JTQLQIEISA-N 0 0 204.273 1.789 10 30 BDEERN C=CCNS(=O)(=O)c1ccnc(Cl)c1 ZINC000038008553 166403958 /nfs/dbraw/zinc/40/39/58/166403958.db2.gz FEQNIZLEFNXOOC-UHFFFAOYSA-N 0 0 232.692 1.199 10 30 BDEERN CC(C)(C(=O)NCC/C(N)=N/O)c1ccccc1 ZINC000054154771 166506332 /nfs/dbraw/zinc/50/63/32/166506332.db2.gz PQBDVIPYZJIBKQ-UHFFFAOYSA-N 0 0 249.314 1.217 10 30 BDEERN CC(C)OCc1cccc(/C(N)=N/O)c1 ZINC000019426745 167271335 /nfs/dbraw/zinc/27/13/35/167271335.db2.gz KIJSHCFIIVAZMX-UHFFFAOYSA-N 0 0 208.261 1.706 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCc2ccsc2C1 ZINC000652416193 411235488 /nfs/dbraw/zinc/23/54/88/411235488.db2.gz NRODZXKAHFHMPC-VIFPVBQESA-N 0 0 223.297 1.745 10 30 BDEERN CC1(C)[C@H](Nc2nccc(C#N)n2)[C@@H]2CCO[C@H]21 ZINC000297171387 168006467 /nfs/dbraw/zinc/00/64/67/168006467.db2.gz PLPWEKBHUQPVCS-HBNTYKKESA-N 0 0 244.298 1.574 10 30 BDEERN CC1CCC(C#N)(NC(=O)c2cn[nH]c2)CC1 ZINC000062777504 168149622 /nfs/dbraw/zinc/14/96/22/168149622.db2.gz BSTZOZIBQBZTBH-UHFFFAOYSA-N 0 0 232.287 1.612 10 30 BDEERN CCC(=O)N(C)Cc1cccc(C#CCO)c1 ZINC000049588720 168211051 /nfs/dbraw/zinc/21/10/51/168211051.db2.gz WFXBZMBKKZZGEQ-UHFFFAOYSA-N 0 0 231.295 1.399 10 30 BDEERN CCC(C#N)(CC)NC(=O)c1cnn(C)c1 ZINC000040358901 168260010 /nfs/dbraw/zinc/26/00/10/168260010.db2.gz KAYIMDUTKXUWGJ-UHFFFAOYSA-N 0 0 220.276 1.232 10 30 BDEERN CCC(C#N)(CC)NC(=O)c1cccnc1OC ZINC000061444555 168260525 /nfs/dbraw/zinc/26/05/25/168260525.db2.gz NVVXPTDKUZQGKK-UHFFFAOYSA-N 0 0 247.298 1.902 10 30 BDEERN CCC(C)(C)NC(=NC(N)=O)Nc1cccnc1 ZINC000033855186 168288548 /nfs/dbraw/zinc/28/85/48/168288548.db2.gz WBISBEQTZUMOHQ-UHFFFAOYSA-N 0 0 249.318 1.706 10 30 BDEERN CCN(CCOC)C(=O)[C@H](C#N)C(C)C ZINC000044824730 169863267 /nfs/dbraw/zinc/86/32/67/169863267.db2.gz NDBXLKAOVUDXHJ-SNVBAGLBSA-N 0 0 212.293 1.277 10 30 BDEERN CCNC(=S)N/N=C1\C[C@H]2CC=C[C@@H]12 ZINC000004947146 170105630 /nfs/dbraw/zinc/10/56/30/170105630.db2.gz KXATXWFVTVRIEU-JNUJICMOSA-N 0 0 209.318 1.422 10 30 BDEERN CCOC(=O)C(C#N)=NNc1cccc(F)c1 ZINC000032256895 170181358 /nfs/dbraw/zinc/18/13/58/170181358.db2.gz JPLXQSPEWGODAK-GDNBJRDFSA-N 0 0 235.218 1.680 10 30 BDEERN CCOC(=O)c1cc(CC)c2[n-]n(C)cc-2c1=O ZINC000211830159 170192557 /nfs/dbraw/zinc/19/25/57/170192557.db2.gz PESZMFZOHYVZIG-QMMMGPOBSA-N 0 0 248.282 1.600 10 30 BDEERN CCOC(=O)[C@@]1(OCC)O[C@@H]1CC(C)C ZINC000038417262 170263232 /nfs/dbraw/zinc/26/32/32/170263232.db2.gz QZQQSCBYBLISPJ-KOLCDFICSA-N 0 0 216.277 1.727 10 30 BDEERN CCOC(=O)[C@H](C)N(CCC#N)CC(C)C ZINC000043638908 170266511 /nfs/dbraw/zinc/26/65/11/170266511.db2.gz AUVQJXGKYKOJSY-NSHDSACASA-N 0 0 226.320 1.810 10 30 BDEERN CCOC(=O)[C@H](C=O)Cc1ccc(F)cc1 ZINC000073739547 170270664 /nfs/dbraw/zinc/27/06/64/170270664.db2.gz QJDZHGUYBDHZAW-JTQLQIEISA-N 0 0 224.231 1.746 10 30 BDEERN CCOC(=O)[C@]1(OCC)O[C@H]1CC(C)C ZINC000038417261 170286807 /nfs/dbraw/zinc/28/68/07/170286807.db2.gz QZQQSCBYBLISPJ-GXSJLCMTSA-N 0 0 216.277 1.727 10 30 BDEERN CCOC(=O)c1cccnc1N(C)[C@H](C)CC#N ZINC000063096275 170299858 /nfs/dbraw/zinc/29/98/58/170299858.db2.gz GEOJNZYJWSQVAG-SNVBAGLBSA-N 0 0 247.298 1.997 10 30 BDEERN CCOCCN(CC)C[C@](C)(C#N)NC1CC1 ZINC000104195540 170394889 /nfs/dbraw/zinc/39/48/89/170394889.db2.gz LOYGRYCUNCWENF-ZDUSSCGKSA-N 0 0 239.363 1.379 10 30 BDEERN C=CCNC(=O)CNc1nccnc1CCC ZINC000663775988 411744358 /nfs/dbraw/zinc/74/43/58/411744358.db2.gz JNSGQOHDRLYGQY-UHFFFAOYSA-N 0 0 234.303 1.143 10 30 BDEERN CC[C@@H]1CSC(Nc2ccc(C(N)=O)cc2)=N1 ZINC000035294709 171113706 /nfs/dbraw/zinc/11/37/06/171113706.db2.gz BLAULLRJZMBJLU-SECBINFHSA-N 0 0 249.339 1.888 10 30 BDEERN CC[C@@](C)(CCO)Nc1ccc(C#N)cn1 ZINC000230216599 171167253 /nfs/dbraw/zinc/16/72/53/171167253.db2.gz GOBDJSGKLCNOCA-LBPRGKRZSA-N 0 0 219.288 1.916 10 30 BDEERN CC[C@H](C)C(=O)NCc1ccc(C#CCO)cc1 ZINC000049587911 171252346 /nfs/dbraw/zinc/25/23/46/171252346.db2.gz YABBGYSCFQRQHA-LBPRGKRZSA-N 0 0 245.322 1.693 10 30 BDEERN CCn1cc(N)cc1C(=O)OCCCCC#N ZINC000049579319 172178136 /nfs/dbraw/zinc/17/81/36/172178136.db2.gz YKFUXRSSWSZIIT-UHFFFAOYSA-N 0 0 235.287 1.941 10 30 BDEERN CN(C)C(=O)CCNc1ccccc1C#N ZINC000037752242 172361507 /nfs/dbraw/zinc/36/15/07/172361507.db2.gz DEIOABINHNGXOY-UHFFFAOYSA-N 0 0 217.272 1.448 10 30 BDEERN CN(C)[C@@]1(C#N)COc2cc(O)ccc21 ZINC000037354952 172531605 /nfs/dbraw/zinc/53/16/05/172531605.db2.gz WJNFVPODMOTJRS-NSHDSACASA-N 0 0 204.229 1.065 10 30 BDEERN CN(CCC#N)C(=O)Nc1cccc(N)c1 ZINC000021044270 172664902 /nfs/dbraw/zinc/66/49/02/172664902.db2.gz JLYSJGNCCLNKEY-UHFFFAOYSA-N 0 0 218.260 1.646 10 30 BDEERN CN(c1ncc(N)cc1C#N)[C@@H]1CCSC1 ZINC000037759057 172954300 /nfs/dbraw/zinc/95/43/00/172954300.db2.gz WSUFFBXNIXKXJN-SNVBAGLBSA-N 0 0 234.328 1.477 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(CC#N)cc1 ZINC000048695433 173295724 /nfs/dbraw/zinc/29/57/24/173295724.db2.gz RAPIJAUBIHJTND-SECBINFHSA-N 0 0 217.272 1.299 10 30 BDEERN CNC(=O)[C@@H](C)Nc1cc(Cl)ccc1C#N ZINC000062785389 173295833 /nfs/dbraw/zinc/29/58/33/173295833.db2.gz MAGOXKDEGSNHME-SSDOTTSWSA-N 0 0 237.690 1.758 10 30 BDEERN CNC(=O)[C@@H]1CCCN1c1ccc(C#N)cc1F ZINC000042396657 173299071 /nfs/dbraw/zinc/29/90/71/173299071.db2.gz ISCICOWUIQFNPP-LBPRGKRZSA-N 0 0 247.273 1.412 10 30 BDEERN CNC(=S)N/N=C/c1c(C)[nH]c2ccccc12 ZINC000007853558 173315940 /nfs/dbraw/zinc/31/59/40/173315940.db2.gz ORCVRMKELXFCAU-VGOFMYFVSA-N 0 0 246.339 1.904 10 30 BDEERN CN[C@H](C#N)CCOc1ccccc1C ZINC000019666861 173441379 /nfs/dbraw/zinc/44/13/79/173441379.db2.gz ZKJGVNHSAPRYTH-NSHDSACASA-N 0 0 204.273 1.876 10 30 BDEERN COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2)N1 ZINC000020444022 173746365 /nfs/dbraw/zinc/74/63/65/173746365.db2.gz XJYOFMULFRBUDM-WOPDTQHZSA-N 0 0 230.267 1.402 10 30 BDEERN COC1=CC(=O)c2cc(C)cc(O)c2C1=O ZINC000013335068 174013090 /nfs/dbraw/zinc/01/30/90/174013090.db2.gz KDBWUCIHUALFON-UHFFFAOYSA-N 0 0 218.208 1.610 10 30 endogenous,in-man BDEERN COC1=C[C@@H](/C=N\O)[C@](Cl)(OC)C=C1 ZINC000100293309 174014326 /nfs/dbraw/zinc/01/43/26/174014326.db2.gz PTRFXBFONBCLFF-PFSXQCRUSA-N 0 0 217.652 1.744 10 30 BDEERN COCCCN[C@@H](C#N)c1cccs1 ZINC000019984998 174249576 /nfs/dbraw/zinc/24/95/76/174249576.db2.gz DDVUPOJGOXLOPF-VIFPVBQESA-N 0 0 210.302 1.939 10 30 BDEERN COCCN[C@@H](C#N)c1ccccc1OC ZINC000019989694 174336932 /nfs/dbraw/zinc/33/69/32/174336932.db2.gz PHOFNSIJDGZTLH-NSHDSACASA-N 0 0 220.272 1.496 10 30 BDEERN COCCN[C@H](C#N)c1cccc(OC)c1 ZINC000020173292 174339476 /nfs/dbraw/zinc/33/94/76/174339476.db2.gz NDODXCRZBIWJQY-GFCCVEGCSA-N 0 0 220.272 1.496 10 30 BDEERN COCCN[C@@]1(C#N)CCc2ccccc21 ZINC000053256324 174339493 /nfs/dbraw/zinc/33/94/93/174339493.db2.gz HBXIPOIGNZANJX-CYBMUJFWSA-N 0 0 216.284 1.588 10 30 BDEERN COc1cc(OC)c([C@@H](O)CC#N)c(OC)c1 ZINC000082302704 175008270 /nfs/dbraw/zinc/00/82/70/175008270.db2.gz UZPFNCFTLNZEPY-VIFPVBQESA-N 0 0 237.255 1.659 10 30 BDEERN COc1cc(OC)cc(C(=O)NCCC=O)c1 ZINC000019780536 175010608 /nfs/dbraw/zinc/01/06/08/175010608.db2.gz VAXBHZAGWKGZRQ-UHFFFAOYSA-N 0 0 237.255 1.023 10 30 BDEERN COc1ccc(C#Cc2nccn2C)cc1 ZINC000034410772 175050920 /nfs/dbraw/zinc/05/09/20/175050920.db2.gz BSMDKDMKIOXZIM-UHFFFAOYSA-N 0 0 212.252 1.829 10 30 BDEERN COc1ccc(C(=O)N2CCC[C@@H]2C#N)cc1 ZINC000057518458 175056333 /nfs/dbraw/zinc/05/63/33/175056333.db2.gz KYXHGSAFENINSX-LLVKDONJSA-N 0 0 230.267 1.823 10 30 BDEERN COc1ccc(C)cc1C(=O)NC[C@@H](C)C#N ZINC000054157454 175073106 /nfs/dbraw/zinc/07/31/06/175073106.db2.gz LCMRRBHSYKEHDO-JTQLQIEISA-N 0 0 232.283 1.893 10 30 BDEERN COc1ccc(COCC/C(N)=N/O)cc1 ZINC000019965676 175113262 /nfs/dbraw/zinc/11/32/62/175113262.db2.gz UZUOMHMEHAZUDC-UHFFFAOYSA-N 0 0 224.260 1.348 10 30 BDEERN COc1ccc([C@@H]2OCC[C@H]2C=O)cc1 ZINC000033369645 175186245 /nfs/dbraw/zinc/18/62/45/175186245.db2.gz XIFDXQBILWEWGT-JQWIXIFHSA-N 0 0 206.241 1.972 10 30 BDEERN COc1ccc([C@H](N)CC#N)cc1OC ZINC000071510017 175191035 /nfs/dbraw/zinc/19/10/35/175191035.db2.gz CIHZUJHXJUTVQR-SECBINFHSA-N 0 0 206.245 1.617 10 30 BDEERN COc1ccc2[nH]nc(OCC#N)c2c1 ZINC000100719933 175203311 /nfs/dbraw/zinc/20/33/11/175203311.db2.gz HZCIWFCLROOFQB-UHFFFAOYSA-N 0 0 203.201 1.474 10 30 BDEERN COc1cccc(/C=N/N(C)C)c1OC ZINC000001604456 175240864 /nfs/dbraw/zinc/24/08/64/175240864.db2.gz WZAXFEAXMZOBHQ-XYOKQWHBSA-N 0 0 208.261 1.599 10 30 BDEERN COc1cccc(OC)c1C(=O)NCCC=O ZINC000019780538 175282005 /nfs/dbraw/zinc/28/20/05/175282005.db2.gz SENANBSBXBCPLM-UHFFFAOYSA-N 0 0 237.255 1.023 10 30 BDEERN COc1cccc(OC[C@H](N)CC#N)c1OC ZINC000057527034 175284217 /nfs/dbraw/zinc/28/42/17/175284217.db2.gz HXOQWATVVCQRCT-SECBINFHSA-N 0 0 236.271 1.324 10 30 BDEERN COc1cccc(OC[C@@H](N)CC#N)c1OC ZINC000057527039 175284234 /nfs/dbraw/zinc/28/42/34/175284234.db2.gz HXOQWATVVCQRCT-VIFPVBQESA-N 0 0 236.271 1.324 10 30 BDEERN COc1cccc2c(C)cc(=O)n(CC#N)c12 ZINC000032530795 175299187 /nfs/dbraw/zinc/29/91/87/175299187.db2.gz NGQGSYDQVAXVIO-UHFFFAOYSA-N 0 0 228.251 1.842 10 30 BDEERN COc1ccccc1CN1C[C@H](C#N)CC1=O ZINC000011893960 175328648 /nfs/dbraw/zinc/32/86/48/175328648.db2.gz ZUVVXAMSFNAMAC-JTQLQIEISA-N 0 0 230.267 1.567 10 30 BDEERN COc1ccccc1N[C@]1(C#N)CCN(C)C1 ZINC000061990916 175340083 /nfs/dbraw/zinc/34/00/83/175340083.db2.gz HIAPZGLQDRKLRQ-ZDUSSCGKSA-N 0 0 231.299 1.705 10 30 BDEERN COc1ccccc1OCC[C@@H](N)C#N ZINC000019666549 175341413 /nfs/dbraw/zinc/34/14/13/175341413.db2.gz YZLRXWGOTDVNMW-SECBINFHSA-N 0 0 206.245 1.315 10 30 BDEERN CS(=O)(=O)c1ccc(CS)cc1 ZINC000077297344 175437620 /nfs/dbraw/zinc/43/76/20/175437620.db2.gz TXLFZPBGAHXCEI-UHFFFAOYSA-N 0 0 202.300 1.520 10 30 BDEERN C[C@@H](C#N)OC(=O)Cc1cccc(N)c1 ZINC000052923948 175598333 /nfs/dbraw/zinc/59/83/33/175598333.db2.gz NDHGOAYGIJFTLB-QMMMGPOBSA-N 0 0 204.229 1.267 10 30 BDEERN C[C@H](C#N)S(=O)(=O)N[C@@H]1CCC[C@@H](C)CC1 ZINC000235291213 176124106 /nfs/dbraw/zinc/12/41/06/176124106.db2.gz BLVPQPXGTOBQID-GMTAPVOTSA-N 0 0 244.360 1.787 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N(C)c1ccccc1C#N ZINC000123757983 176190801 /nfs/dbraw/zinc/19/08/01/176190801.db2.gz ZFPWGRWREQPKNF-MFKMUULPSA-N 0 0 244.294 1.946 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)NCc2cccc(C#N)c2)O1 ZINC000127804996 176221376 /nfs/dbraw/zinc/22/13/76/176221376.db2.gz OHYDXIJRULCXCZ-ZWNOBZJWSA-N 0 0 244.294 1.742 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@H]1CNc2ccccc2O1 ZINC000054158121 176554173 /nfs/dbraw/zinc/55/41/73/176554173.db2.gz NUJBUADEWGRKMJ-BXKDBHETSA-N 0 0 245.282 1.135 10 30 BDEERN C[C@H](CC#N)N(C)c1cc(C(N)=O)ccc1N ZINC000103964338 176596283 /nfs/dbraw/zinc/59/62/83/176596283.db2.gz XBTSSOOIPTZFJC-MRVPVSSYSA-N 0 0 232.287 1.106 10 30 BDEERN C[C@H](O)c1nc2cc(C#N)ccc2n1C ZINC000075853009 177018635 /nfs/dbraw/zinc/01/86/35/177018635.db2.gz XUOKZWMASRPZCO-ZETCQYMHSA-N 0 0 201.229 1.498 10 30 BDEERN C[C@H](c1ccc(N)cc1)N(CC#N)CC#N ZINC000040908745 177034027 /nfs/dbraw/zinc/03/40/27/177034027.db2.gz DNHQBEKYMREIEO-SNVBAGLBSA-N 0 0 214.272 1.679 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)NCc1cccc(C#CCO)c1 ZINC000049588164 177340900 /nfs/dbraw/zinc/34/09/00/177340900.db2.gz UYRWBSXPWRSJKK-FZMZJTMJSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)NCc1ccccc1C#CCO ZINC000049588010 177340963 /nfs/dbraw/zinc/34/09/63/177340963.db2.gz CMRGQOBBYGTARP-FZMZJTMJSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccc(C#CCO)cc1 ZINC000052299351 177384565 /nfs/dbraw/zinc/38/45/65/177384565.db2.gz GHVNWXMOUQZLPU-GXFFZTMASA-N 0 0 229.279 1.169 10 30 BDEERN C[C@H](Nc1cncc(C#N)n1)[C@H]1CCCO1 ZINC000401208129 226353524 /nfs/dbraw/zinc/35/35/24/226353524.db2.gz FBRRGYZQJIGQSB-WCBMZHEXSA-N 0 0 218.260 1.328 10 30 BDEERN Cc1cc(C#N)cc(N2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401708968 226361494 /nfs/dbraw/zinc/36/14/94/226361494.db2.gz SENDLSPHWQFNHJ-CABZTGNLSA-N 0 0 231.299 1.469 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)COC1CCCC1 ZINC000408327589 323004987 /nfs/dbraw/zinc/00/49/87/323004987.db2.gz CMUOHALTYUFVCZ-PWSUYJOCSA-N 0 0 236.315 1.754 10 30 BDEERN COc1nccc(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000395115140 323187621 /nfs/dbraw/zinc/18/76/21/323187621.db2.gz FXRIBKHHRFQJQY-KOLCDFICSA-N 0 0 232.287 1.267 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H]3CCC[C@H]32)C1 ZINC000532335196 323252157 /nfs/dbraw/zinc/25/21/57/323252157.db2.gz OYSZBNKEYCAXTP-QRVCZOOMSA-N 0 0 218.300 1.937 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000217797279 324054613 /nfs/dbraw/zinc/05/46/13/324054613.db2.gz WDSPFNGBNGBSLD-OPRDCNLKSA-N 0 0 210.277 1.362 10 30 BDEERN C[C@H]1CC(CNc2cc(C#N)ncn2)C[C@H](C)O1 ZINC000543877272 325120125 /nfs/dbraw/zinc/12/01/25/325120125.db2.gz UDIUGJYNLXITKO-UWVGGRQHSA-N 0 0 246.314 1.386 10 30 BDEERN Cc1cc(C#N)nc(N2C[C@@H]3CCC[C@H]32)n1 ZINC000553083404 325676631 /nfs/dbraw/zinc/67/66/31/325676631.db2.gz GERUQVZOFCRFCV-GXSJLCMTSA-N 0 0 214.272 1.645 10 30 BDEERN C[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000252659917 325689813 /nfs/dbraw/zinc/68/98/13/325689813.db2.gz MFMMBIXDVWNZLN-NAKRPEOUSA-N 0 0 222.288 1.220 10 30 BDEERN CCN(CC)c1cc(C)nc2c(C#N)ncn21 ZINC000038885890 487533587 /nfs/dbraw/zinc/53/35/87/487533587.db2.gz GLEDJACNHNVPSV-UHFFFAOYSA-N 0 0 229.287 1.756 10 30 BDEERN N#Cc1ccc2c(c1)C=CC1(COCOC1)O2 ZINC000584646513 490183544 /nfs/dbraw/zinc/18/35/44/490183544.db2.gz VXFQDRLXEMLSNX-UHFFFAOYSA-N 0 0 229.235 1.707 10 30 BDEERN C[C@H]1CN(C(=O)c2ccc(C#N)cn2)CCS1 ZINC000107594250 491098875 /nfs/dbraw/zinc/09/88/75/491098875.db2.gz NPIJUYVKTCIYBP-VIFPVBQESA-N 0 0 247.323 1.531 10 30 BDEERN CC(C)OC(=O)c1ccc(CC=O)cc1 ZINC000147634187 519752443 /nfs/dbraw/zinc/75/24/43/519752443.db2.gz URBFWBLLUWNWTQ-UHFFFAOYSA-N 0 0 206.241 1.993 10 30 BDEERN C=CC1CCN(C(=O)[C@@H](C)COC)CC1 ZINC000110366766 534525414 /nfs/dbraw/zinc/52/54/14/534525414.db2.gz VNFXEJLIPUFGNR-JTQLQIEISA-N 0 0 211.305 1.694 10 30 BDEERN CC(=O)N[C@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000408101938 534665239 /nfs/dbraw/zinc/66/52/39/534665239.db2.gz WOCOUTSTWKQZCZ-LBPRGKRZSA-N 0 0 244.298 1.058 10 30 BDEERN COc1ccc([C@H](C)NC(=O)CC#N)cc1OC ZINC000139462637 525304157 /nfs/dbraw/zinc/30/41/57/525304157.db2.gz GHTANLLDKMOSMF-VIFPVBQESA-N 0 0 248.282 1.795 10 30 BDEERN C=CCN1CCNC(=O)[C@@H]1c1ccc(F)cc1C ZINC000184721710 534849978 /nfs/dbraw/zinc/84/99/78/534849978.db2.gz HMCXJHRACDUJMW-ZDUSSCGKSA-N 0 0 248.301 1.793 10 30 BDEERN C[C@@H]1Cc2cc(CC=O)ccc2C(=O)O1 ZINC000145576387 525519427 /nfs/dbraw/zinc/51/94/27/525519427.db2.gz NEKPPRBMPMNRST-MRVPVSSYSA-N 0 0 204.225 1.529 10 30 BDEERN N#CC(=NNc1ccccc1)C(=O)C1CC1 ZINC000254760945 526429389 /nfs/dbraw/zinc/42/93/89/526429389.db2.gz FMNOXWSHRIEFPY-UHFFFAOYSA-N 0 0 213.240 1.957 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000300397773 527373310 /nfs/dbraw/zinc/37/33/10/527373310.db2.gz CJGIOFUWACNYRV-AXFHLTTASA-N 0 0 209.289 1.472 10 30 BDEERN CC(C)c1nnc2n1CCN(CC1(C#N)CC1)C2 ZINC000408110884 535020649 /nfs/dbraw/zinc/02/06/49/535020649.db2.gz WKURCTLMWFJNPU-UHFFFAOYSA-N 0 0 245.330 1.521 10 30 BDEERN CN1CCCc2cc([C@H](N)C#N)ccc21 ZINC000050287391 536398406 /nfs/dbraw/zinc/39/84/06/536398406.db2.gz FJALLPHJGHFCCV-LLVKDONJSA-N 0 0 201.273 1.592 10 30 BDEERN CN1CCN(C(=O)C(C)(C)C2CCC2)C[C@H]1C#N ZINC000334806761 536400726 /nfs/dbraw/zinc/40/07/26/536400726.db2.gz GMIGASCEGUVDHM-GFCCVEGCSA-N 0 0 249.358 1.479 10 30 BDEERN CN1CCN(C(=O)C23CCC(CC2)C3)C[C@H]1C#N ZINC000336060692 536401105 /nfs/dbraw/zinc/40/11/05/536401105.db2.gz WTHBSPJIIJIZFB-MBHSVXNSSA-N 0 0 247.342 1.233 10 30 BDEERN CNS(=O)(=O)[C@@H](C)c1cccc(C#N)c1 ZINC000669376157 566422892 /nfs/dbraw/zinc/42/28/92/566422892.db2.gz HMNUNZMLILKFOI-QMMMGPOBSA-N 0 0 224.285 1.168 10 30 BDEERN CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O ZINC000004654881 560199330 /nfs/dbraw/zinc/19/93/30/560199330.db2.gz WFJPISZWZQHNLX-GELOPOQCSA-N 0 0 214.264 1.113 10 30 biogenic,in-vitro BDEERN C=C(C)Cn1c2ccc(N)cc2oc1=O ZINC000020266733 582459224 /nfs/dbraw/zinc/45/92/24/582459224.db2.gz CNJXAPXFUUGSDH-UHFFFAOYSA-N 0 0 204.229 1.753 10 30 BDEERN C=C[C@H](C)NC(=S)NCCCCC#N ZINC000757134178 582510648 /nfs/dbraw/zinc/51/06/48/582510648.db2.gz KWPYPCRHAWQYES-VIFPVBQESA-N 0 0 211.334 1.719 10 30 BDEERN C#C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(C)C ZINC000300877988 582594880 /nfs/dbraw/zinc/59/48/80/582594880.db2.gz ILRMJGOHSUETSI-WRWGMCAJSA-N 0 0 205.301 1.807 10 30 BDEERN COC(=O)c1cc(N)cn1CCCC#N ZINC000041040334 582681521 /nfs/dbraw/zinc/68/15/21/582681521.db2.gz HFJOQPHHLRPCER-UHFFFAOYSA-N 0 0 207.233 1.161 10 30 BDEERN COC[C@H](C)C(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000103635568 586168817 /nfs/dbraw/zinc/16/88/17/586168817.db2.gz NCQWXFUTTZEROG-IONNQARKSA-N 0 0 238.312 1.910 10 30 BDEERN C#CC[C@H](C)Nc1nc(C(=O)OCC)co1 ZINC000123130532 589665327 /nfs/dbraw/zinc/66/53/27/589665327.db2.gz BQUWXLVGJYRMMG-QMMMGPOBSA-N 0 0 222.244 1.675 10 30 BDEERN C[C@@H](O)c1ccn(Cc2ccc(C#N)cc2)n1 ZINC000133796272 591859005 /nfs/dbraw/zinc/85/90/05/591859005.db2.gz SABVJIDGPDTTDV-SNVBAGLBSA-N 0 0 227.267 1.856 10 30 BDEERN CCS(=O)(=O)CCN[C@@H]1CCCC[C@@H]1C#N ZINC000233836622 635545757 /nfs/dbraw/zinc/54/57/57/635545757.db2.gz YOVBQULMICAQOA-GHMZBOCLSA-N 0 0 244.360 1.093 10 30 BDEERN Cc1nc(C#N)cc(NCC[C@@H]2CCCO2)n1 ZINC000308266919 631230441 /nfs/dbraw/zinc/23/04/41/631230441.db2.gz PYZVTBIDLHRLSI-NSHDSACASA-N 0 0 232.287 1.638 10 30 BDEERN CCc1nc(C#N)cc(N[C@H](C)[C@H](C)O)n1 ZINC000308372990 631312541 /nfs/dbraw/zinc/31/25/41/631312541.db2.gz LWRJHIMFFLQTNO-SFYZADRCSA-N 0 0 220.276 1.092 10 30 BDEERN C=C(Br)CN1CC[C@H](CCO)C1 ZINC000161627007 635164829 /nfs/dbraw/zinc/16/48/29/635164829.db2.gz DBIFDIXFUIXDQP-SECBINFHSA-N 0 0 234.137 1.599 10 30 BDEERN CC#CCNc1[nH+]c(C)cc(C)c1C(=O)[O-] ZINC000167985385 636283902 /nfs/dbraw/zinc/28/39/02/636283902.db2.gz NGEMLYDIFUTBPN-UHFFFAOYSA-N 0 0 218.256 1.832 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)OC1CCC1 ZINC000322190687 636810946 /nfs/dbraw/zinc/81/09/46/636810946.db2.gz CKTVNHGASNIKKK-WCBMZHEXSA-N 0 0 208.261 1.957 10 30 BDEERN C[C@@H](C(N)=O)N(C)Cc1cc(C#N)ccc1F ZINC000030205020 636828658 /nfs/dbraw/zinc/82/86/58/636828658.db2.gz JCLMXCLRLNHNQG-QMMMGPOBSA-N 0 0 235.262 1.003 10 30 BDEERN C[C@@H](O)[C@@H](C)NC(=O)Nc1ccc(C#N)cc1 ZINC000348138874 638493298 /nfs/dbraw/zinc/49/32/98/638493298.db2.gz LHCXDCJGGGDVKY-RKDXNWHRSA-N 0 0 233.271 1.449 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)OCC(F)(F)F ZINC000087305158 640869753 /nfs/dbraw/zinc/86/97/53/640869753.db2.gz QHZKBEKIXMBWRZ-RQJHMYQMSA-N 0 0 236.193 1.967 10 30 BDEERN C#C[C@H](CC)Nc1nc(C)ccc1C(=O)[O-] ZINC000230022865 641005793 /nfs/dbraw/zinc/00/57/93/641005793.db2.gz BVIWAFSJAKMVGL-SECBINFHSA-N 0 0 218.256 1.912 10 30 BDEERN C[C@H]1CC[C@H](C(=O)Nc2cc(C#N)ccc2[O-])O1 ZINC000159862942 641705506 /nfs/dbraw/zinc/70/55/06/641705506.db2.gz QPEURQMMJQKEOQ-QPUJVOFHSA-N 0 0 246.266 1.770 10 30 BDEERN CC(=O)[C@H]1CCCN(c2ncncc2C#N)C1 ZINC000304509031 641724064 /nfs/dbraw/zinc/72/40/64/641724064.db2.gz YNAYVMFGYJSNNP-JTQLQIEISA-N 0 0 230.271 1.154 10 30 BDEERN C[C@H](C/N=C/c1ccccc1O)N1CCOCC1 ZINC000075533316 641758301 /nfs/dbraw/zinc/75/83/01/641758301.db2.gz DAFMXNGFPGBUAZ-PKVLTRFUSA-N 0 0 248.326 1.532 10 30 BDEERN C#CCCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000179606955 642730869 /nfs/dbraw/zinc/73/08/69/642730869.db2.gz IDJUSLTWNRTDFH-VXGBXAGGSA-N 0 0 223.316 1.816 10 30 BDEERN C[C@H](C#N)NC(=O)CCOc1cccc(C=O)c1 ZINC000068308709 642760184 /nfs/dbraw/zinc/76/01/84/642760184.db2.gz JFJMWZLPMKBRIU-SNVBAGLBSA-N 0 0 246.266 1.296 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000068925843 642810754 /nfs/dbraw/zinc/81/07/54/642810754.db2.gz JAMXNJZRHQMDQB-HYYFJVDXSA-N 0 0 244.250 1.457 10 30 BDEERN CCOCCNc1c(C#N)c(C)nn1C ZINC000082583632 643344855 /nfs/dbraw/zinc/34/48/55/643344855.db2.gz WJBFOWPWGFKODO-UHFFFAOYSA-N 0 0 208.265 1.049 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)NC1(C#N)CCCC1 ZINC000234086355 643468390 /nfs/dbraw/zinc/46/83/90/643468390.db2.gz WSBXFEFBALXETM-WDEREUQCSA-N 0 0 236.315 1.754 10 30 BDEERN C#CCCCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000192173728 644135273 /nfs/dbraw/zinc/13/52/73/644135273.db2.gz VWJRHWAUWSDHON-VXGBXAGGSA-N 0 0 223.316 1.457 10 30 BDEERN CC(C)NC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246129945 644566210 /nfs/dbraw/zinc/56/62/10/644566210.db2.gz MGHJCEZUDUZRFF-GARJFASQSA-N 0 0 234.299 1.266 10 30 BDEERN Cc1cc(C#N)ccc1NC[C@@H]1CC(=O)N(C)C1 ZINC000723371258 711509337 /nfs/dbraw/zinc/50/93/37/711509337.db2.gz UAUJWDFTENSJNS-LBPRGKRZSA-N 0 0 243.310 1.757 10 30 BDEERN Cc1cn(C)nc1CN[C@@H]1CCC[C@@H]1C#N ZINC000723501703 711513500 /nfs/dbraw/zinc/51/35/00/711513500.db2.gz VCLYDHZLNLFQKR-GHMZBOCLSA-N 0 0 218.304 1.510 10 30 BDEERN C[C@H](C#N)N(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557652 711997173 /nfs/dbraw/zinc/99/71/73/711997173.db2.gz AWABJWHXAOLROK-MFKMUULPSA-N 0 0 244.294 1.498 10 30 BDEERN CC[C@](C)(C#N)C(=O)NC1CC(SC)C1 ZINC000707294684 712169557 /nfs/dbraw/zinc/16/95/57/712169557.db2.gz WKXQLODONSKIFF-NWGYLPEXSA-N 0 0 226.345 1.936 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(C(F)(F)F)C1 ZINC000709060547 712206841 /nfs/dbraw/zinc/20/68/41/712206841.db2.gz IVKIGRSWBGCHSA-APPZFPTMSA-N 0 0 237.221 1.900 10 30 BDEERN Cn1ncc(CN[C@@H]2CCC[C@@H]2C#N)c1Cl ZINC000712449482 712430797 /nfs/dbraw/zinc/43/07/97/712430797.db2.gz GDMDKQCMBPYNJU-PSASIEDQSA-N 0 0 238.722 1.855 10 30 BDEERN C#CCCNS(=O)(=O)/C=C\c1ccccc1 ZINC000714466336 712490786 /nfs/dbraw/zinc/49/07/86/712490786.db2.gz SAZPXRIEOMMVGQ-LUAWRHEFSA-N 0 0 235.308 1.600 10 30 BDEERN C[C@@H](Nc1ccc(C#N)nc1)c1cn(C)nn1 ZINC000715889458 712540298 /nfs/dbraw/zinc/54/02/98/712540298.db2.gz GYKDNFJHWCUXAA-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN C#CC[C@@H](COC)Nc1nccnc1CCC ZINC000716398068 712557975 /nfs/dbraw/zinc/55/79/75/712557975.db2.gz HEIUKFULYZCZJV-NSHDSACASA-N 0 0 233.315 1.879 10 30 BDEERN C=CCC1(O)CCN(C(=O)C2CC(C)C2)CC1 ZINC000717495301 712659952 /nfs/dbraw/zinc/65/99/52/712659952.db2.gz OMPGHFYIPWZFQN-UHFFFAOYSA-N 0 0 237.343 1.962 10 30 BDEERN C#CCOCCN[C@H](C)c1ncc(C)o1 ZINC000380306652 712873330 /nfs/dbraw/zinc/87/33/30/712873330.db2.gz FSPUTFWKJHXSAJ-SNVBAGLBSA-N 0 0 208.261 1.283 10 30 BDEERN C[N@H+](CC1(C#N)CC1)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693048818 976581321 /nfs/dbraw/zinc/58/13/21/976581321.db2.gz XLWMJRUERGDSSR-DTORHVGOSA-N 0 0 208.261 1.085 10 30 BDEERN C#CC[C@H](COC)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000716846846 977859605 /nfs/dbraw/zinc/85/96/05/977859605.db2.gz MRXLZVIXIXASTC-SECBINFHSA-N 0 0 237.255 1.106 10 30 BDEERN C=C[C@H](CO)[NH2+]Cc1ccsc1C(=O)[O-] ZINC000717516026 977901868 /nfs/dbraw/zinc/90/18/68/977901868.db2.gz RZJNVBJJKNLFQN-MRVPVSSYSA-N 0 0 227.285 1.083 10 30 BDEERN C=C(C)CC[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000379797309 951175647 /nfs/dbraw/zinc/17/56/47/951175647.db2.gz LFWLRRASFNTRPL-QWRGUYRKSA-N 0 0 211.305 1.995 10 30 BDEERN C=CCCC[NH2+][C@@](C)(COC)C(=O)[O-] ZINC000328567126 971505776 /nfs/dbraw/zinc/50/57/76/971505776.db2.gz NLIFYJNGJDNLGB-JTQLQIEISA-N 0 0 201.266 1.032 10 30 BDEERN O=C([O-])CCCC[NH2+]CC#Cc1ccccc1 ZINC000379758168 951173068 /nfs/dbraw/zinc/17/30/68/951173068.db2.gz AEMCAAHCEAJEPA-UHFFFAOYSA-N 0 0 231.295 1.883 10 30 BDEERN C=C(C)C[N@@H+](CC)Cc1c(C(=O)[O-])cnn1C ZINC000382507880 951221516 /nfs/dbraw/zinc/22/15/16/951221516.db2.gz ZAVZLGVHLHRAIN-UHFFFAOYSA-N 0 0 237.303 1.516 10 30 BDEERN C#CC[N@H+](CC1CC1)[C@@H](C(=O)[O-])C1CC1 ZINC000382525751 951225148 /nfs/dbraw/zinc/22/51/48/951225148.db2.gz GCYQZYCEHGDZFA-LLVKDONJSA-N 0 0 207.273 1.195 10 30 BDEERN C[C@@H]1CCC[N@H+](CCOCCC#N)[C@@H]1C(=O)[O-] ZINC000395342711 951466883 /nfs/dbraw/zinc/46/68/83/951466883.db2.gz CHIGOTAAMGWXMC-MNOVXSKESA-N 0 0 240.303 1.102 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCCCC#N ZINC000397009605 951498310 /nfs/dbraw/zinc/49/83/10/951498310.db2.gz HVHQOMFLLWCORX-WDEREUQCSA-N 0 0 224.304 1.865 10 30 BDEERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](CC2(CC#N)CC2)C1 ZINC000398689520 951597147 /nfs/dbraw/zinc/59/71/47/951597147.db2.gz IOYKPSXOBQCNHC-GHMZBOCLSA-N 0 0 236.315 1.723 10 30 BDEERN C#CC[N@@H+](Cc1ccc(C(=O)[O-])cn1)CC1CC1 ZINC000382490604 971817943 /nfs/dbraw/zinc/81/79/43/971817943.db2.gz CTIATOJYBCGNGR-UHFFFAOYSA-N 0 0 244.294 1.625 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CC1(C#N)CC1 ZINC000691567361 954685598 /nfs/dbraw/zinc/68/55/98/954685598.db2.gz USOXWMMHZFLREV-NXEZZACHSA-N 0 0 222.288 1.475 10 30 BDEERN C[C@H]1CC[N@H+](CCCC#N)C[C@@H]1C(=O)[O-] ZINC000693470134 954756976 /nfs/dbraw/zinc/75/69/76/954756976.db2.gz MUPLJJCASSODQG-UWVGGRQHSA-N 0 0 210.277 1.333 10 30 BDEERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721586582 955189179 /nfs/dbraw/zinc/18/91/79/955189179.db2.gz SDJUDJHVUQBELJ-ZDUSSCGKSA-N 0 0 245.282 1.392 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(C)(OC)CC1 ZINC000389587986 972233973 /nfs/dbraw/zinc/23/39/73/972233973.db2.gz AENJLFOFMXLSEK-SECBINFHSA-N 0 0 213.277 1.127 10 30 BDEERN CC[N@H+](Cc1cncc(C#N)c1)[C@@H](C)C(=O)[O-] ZINC000721611820 969116649 /nfs/dbraw/zinc/11/66/49/969116649.db2.gz KVTFVVZMHNBLSV-VIFPVBQESA-N 0 0 233.271 1.248 10 30 BDEERN C=CC[C@@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000320166266 970624434 /nfs/dbraw/zinc/62/44/34/970624434.db2.gz PTYONJOYNMIEAA-VIFPVBQESA-N 0 0 215.293 1.014 10 30 BDEERN C=C[C@@H]([NH2+]CC(C)(C)C(C)(C)O)C(=O)[O-] ZINC000393571297 972613302 /nfs/dbraw/zinc/61/33/02/972613302.db2.gz YIHWUDIWJKGSMR-MRVPVSSYSA-N 0 0 215.293 1.012 10 30 BDEERN C#C[C@H]1CCC[N@@H+](C/C=C(/C)C(=O)[O-])C1 ZINC000692316282 976417706 /nfs/dbraw/zinc/41/77/06/976417706.db2.gz GDFMHSGUUUAKQA-YAEJEKNGSA-N 0 0 207.273 1.363 10 30 BDEERN C=CCCSCC[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000696052259 976808772 /nfs/dbraw/zinc/80/87/72/976808772.db2.gz ZKQZOYTXTQDLEP-SNVBAGLBSA-N 0 0 229.345 1.749 10 30 BDEERN C#CC[N@@H+](C[C@](C)(O)C(=O)[O-])C1CCCCC1 ZINC000708468597 977427945 /nfs/dbraw/zinc/42/79/45/977427945.db2.gz CMOGWCKASBSLJI-ZDUSSCGKSA-N 0 0 239.315 1.090 10 30 BDEERN C=C[C@@H]([NH2+]CCC(C)(C)OC)C(=O)[O-] ZINC000711862307 977575426 /nfs/dbraw/zinc/57/54/26/977575426.db2.gz HBDSZTFQSNDPFM-MRVPVSSYSA-N 0 0 201.266 1.030 10 30 BDEERN CC#CC[N@@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC000715862011 977794320 /nfs/dbraw/zinc/79/43/20/977794320.db2.gz GFOPPFUYDPPXCV-DGCLKSJQSA-N 0 0 221.300 1.587 10 30 BDEERN CCn1nccc1C#CC(=O)OC(C)(C)C ZINC000685953612 538898002 /nfs/dbraw/zinc/89/80/02/538898002.db2.gz NKVWXAMBKOASHU-UHFFFAOYSA-N 0 0 220.272 1.596 10 30 BDEERN Cc1c[nH]nc1C#CC(=O)OC(C)(C)C ZINC000685953756 538898951 /nfs/dbraw/zinc/89/89/51/538898951.db2.gz POFSDCNXAHWBTD-UHFFFAOYSA-N 0 0 206.245 1.411 10 30 BDEERN COc1cc(C#CC(=O)OC(C)(C)C)on1 ZINC000685954163 538899268 /nfs/dbraw/zinc/89/92/68/538899268.db2.gz SXONUIPGMWAFTO-UHFFFAOYSA-N 0 0 223.228 1.376 10 30 BDEERN CCOC(=O)C#Cc1cnc(CC)s1 ZINC000685954698 538899405 /nfs/dbraw/zinc/89/94/05/538899405.db2.gz YSBSBBPHUMYJTH-UHFFFAOYSA-N 0 0 209.270 1.620 10 30 BDEERN C#CCCOCC(F)(F)C(=O)OCC ZINC000685956464 538902609 /nfs/dbraw/zinc/90/26/09/538902609.db2.gz DQILICKBDMNULV-UHFFFAOYSA-N 0 0 206.188 1.225 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N[C@H]1CCCOC1 ZINC000071023890 167340930 /nfs/dbraw/zinc/34/09/30/167340930.db2.gz AWGCCACOQYXXRS-VHSXEESVSA-N 0 0 210.277 1.077 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccsn1 ZINC000685953306 538897529 /nfs/dbraw/zinc/89/75/29/538897529.db2.gz KVSYEYJACXCQOK-UHFFFAOYSA-N 0 0 209.270 1.836 10 30 BDEERN CC(C)[C@](C)(O)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408303648 136213078 /nfs/dbraw/zinc/21/30/78/136213078.db2.gz RNDSKESKBRWUEK-FOGDFJRCSA-N 0 0 224.304 1.202 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccncc1F ZINC000086316348 398191443 /nfs/dbraw/zinc/19/14/43/398191443.db2.gz YNIVPKLEDXTFTE-KWQFWETISA-N 0 0 233.246 1.643 10 30 BDEERN Cn1ccnc1-c1csc(CC#N)n1 ZINC000306815663 398206513 /nfs/dbraw/zinc/20/65/13/398206513.db2.gz CXKRAKDQGCLKFH-UHFFFAOYSA-N 0 0 204.258 1.610 10 30 BDEERN Cc1cc(NCCCCO)c(C#N)c(C)n1 ZINC000235772264 178160498 /nfs/dbraw/zinc/16/04/98/178160498.db2.gz LLNWODHWDRSXOL-UHFFFAOYSA-N 0 0 219.288 1.755 10 30 BDEERN Cc1cc(NCCn2cccn2)c(C#N)c(C)n1 ZINC000127345907 178162835 /nfs/dbraw/zinc/16/28/35/178162835.db2.gz MMELMONMAJFZBJ-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN COC(=O)C#Cc1cc2c(s1)CCC2 ZINC000070835482 361779209 /nfs/dbraw/zinc/77/92/09/361779209.db2.gz SFOQISKFKUZDDY-UHFFFAOYSA-N 0 0 206.266 1.761 10 30 BDEERN C#C[C@H](C)Oc1nc(Cl)nc(Cl)n1 ZINC000235534602 343994771 /nfs/dbraw/zinc/99/47/71/343994771.db2.gz VJZSIHVEDXNAMX-BYPYZUCNSA-N 0 0 218.043 1.579 10 30 BDEERN Cc1ccc(-c2csc(NC(=N)N)n2)n1C ZINC000027631895 178330395 /nfs/dbraw/zinc/33/03/95/178330395.db2.gz YJRHFCBPWCMKAJ-UHFFFAOYSA-N 0 0 235.316 1.362 10 30 BDEERN Cc1ccc(C#N)c(N[C@H]2CCO[C@H]2C)n1 ZINC000134261141 178365231 /nfs/dbraw/zinc/36/52/31/178365231.db2.gz SFDCBOPGSKVXQX-ONGXEEELSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(OCC(F)(F)F)n1 ZINC000043400347 178352142 /nfs/dbraw/zinc/35/21/42/178352142.db2.gz PDZHHPVDOMPFSH-UHFFFAOYSA-N 0 0 249.192 1.426 10 30 BDEERN Cc1ccc(C(=O)N(CC#N)CC#N)cc1N ZINC000019268885 178380671 /nfs/dbraw/zinc/38/06/71/178380671.db2.gz POORHBPWCSBGIM-UHFFFAOYSA-N 0 0 228.255 1.067 10 30 BDEERN C=CC(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405477218 538959985 /nfs/dbraw/zinc/95/99/85/538959985.db2.gz AEGKEDJVLKNFCS-UHFFFAOYSA-N 0 0 211.261 1.608 10 30 BDEERN C#CC(=O)[C@@]1(C)CCCN1C(=O)OC(C)(C)C ZINC000405513164 538960038 /nfs/dbraw/zinc/96/00/38/538960038.db2.gz PYFSGDSOLTXXHX-CYBMUJFWSA-N 0 0 237.299 1.978 10 30 BDEERN C#CCC(=O)C1(NC(=O)OC(C)(C)C)CC1 ZINC000405732978 538960730 /nfs/dbraw/zinc/96/07/30/538960730.db2.gz VBUVKCPXUVKRQD-UHFFFAOYSA-N 0 0 223.272 1.636 10 30 BDEERN C#CC(=O)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000406052825 538962908 /nfs/dbraw/zinc/96/29/08/538962908.db2.gz DZGRQAFAKYFPAJ-ZJUUUORDSA-N 0 0 237.299 1.882 10 30 BDEERN C=CC(=O)[C@@]1(NC(=O)OC(C)(C)C)CCOC1 ZINC000405916718 538961594 /nfs/dbraw/zinc/96/15/94/538961594.db2.gz ZHMJTSVCPTVDDK-GFCCVEGCSA-N 0 0 241.287 1.425 10 30 BDEERN C=CC(=O)[C@@H]1COC[C@@H]1NC(=O)OC(C)(C)C ZINC000406013727 538962100 /nfs/dbraw/zinc/96/21/00/538962100.db2.gz BJVIBDIOAQVGHG-BDAKNGLRSA-N 0 0 241.287 1.281 10 30 BDEERN CC(C)=CC(=O)c1cc(O)c(O)cc1O ZINC000002243840 342717389 /nfs/dbraw/zinc/71/73/89/342717389.db2.gz OAPQTJUMDYSVBG-UHFFFAOYSA-N 0 0 208.213 1.952 10 30 BDEERN CCC(CC)NC(=O)c1cncc(C#CCO)c1 ZINC000049628199 168387478 /nfs/dbraw/zinc/38/74/78/168387478.db2.gz FKJWZNHNYXFPQS-UHFFFAOYSA-N 0 0 246.310 1.344 10 30 BDEERN C#CCCC1(CC(=O)OCC)OCCO1 ZINC000150290123 342799464 /nfs/dbraw/zinc/79/94/64/342799464.db2.gz AQGZAEGRNCTVOY-UHFFFAOYSA-N 0 0 212.245 1.096 10 30 BDEERN N#C[C@@]1([C@H](O)c2cscn2)CCOC1 ZINC000127022749 342814094 /nfs/dbraw/zinc/81/40/94/342814094.db2.gz NHARWEGGYNRBRB-BDAKNGLRSA-N 0 0 210.258 1.107 10 30 BDEERN CC(=O)OCCCC[C@@H]1O[C@@]1(C)C=O ZINC000138368457 342825608 /nfs/dbraw/zinc/82/56/08/342825608.db2.gz XFPITJJJULCRRR-UWVGGRQHSA-N 0 0 200.234 1.076 10 30 BDEERN C=C(C)CN(C)C(=O)[C@H]1CCCO[C@H]1C ZINC000190059825 538987127 /nfs/dbraw/zinc/98/71/27/538987127.db2.gz ZFDVVSQRELSBLA-QWRGUYRKSA-N 0 0 211.305 1.836 10 30 BDEERN CNC(=NN)c1cc(Cl)ccc1Cl ZINC000042035086 361927785 /nfs/dbraw/zinc/92/77/85/361927785.db2.gz DRRSISDSBZHYDL-UHFFFAOYSA-N 0 0 218.087 1.833 10 30 BDEERN C[C@H](Nc1ccc(C#N)nn1)[C@@H]1CCCO1 ZINC000301840154 398291566 /nfs/dbraw/zinc/29/15/66/398291566.db2.gz OQWKQVJHSREGKO-WPRPVWTQSA-N 0 0 218.260 1.328 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCCC1(C)C ZINC000235562064 344005677 /nfs/dbraw/zinc/00/56/77/344005677.db2.gz UWBBEFJVYZRRAG-YUMQZZPRSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@@H]1CCCO[C@H]1C ZINC000191251641 398295607 /nfs/dbraw/zinc/29/56/07/398295607.db2.gz HWTFWRXPNZEMSI-GARJFASQSA-N 0 0 224.304 1.562 10 30 BDEERN CC(C)(C)OC(=O)NCCNC1=CC(=O)CC1 ZINC000229975317 342861859 /nfs/dbraw/zinc/86/18/59/342861859.db2.gz MEZXBCIOWCVWQD-UHFFFAOYSA-N 0 0 240.303 1.348 10 30 BDEERN CCOCCNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000233738622 342879077 /nfs/dbraw/zinc/87/90/77/342879077.db2.gz VMWDUEZHKDJFON-UHFFFAOYSA-N 0 0 236.231 1.310 10 30 BDEERN CCSc1sc(C(N)=O)c(N)c1C#N ZINC000233827109 342887940 /nfs/dbraw/zinc/88/79/40/342887940.db2.gz BRKNYGGOZQTGHD-UHFFFAOYSA-N 0 0 227.314 1.413 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1nccnc1C#N ZINC000231662619 398325945 /nfs/dbraw/zinc/32/59/45/398325945.db2.gz PFGWKWHOVRUPTG-IUCAKERBSA-N 0 0 202.261 1.949 10 30 BDEERN Cc1cnc(I)c(C#N)n1 ZINC000575432280 398327866 /nfs/dbraw/zinc/32/78/66/398327866.db2.gz ZJGCBEOYGWXUMW-UHFFFAOYSA-N 0 0 245.023 1.261 10 30 BDEERN C#Cc1cc(NC(=O)OC(C)(C)C)ccn1 ZINC000575442401 398328252 /nfs/dbraw/zinc/32/82/52/398328252.db2.gz XLWFAJCPHKZJBW-UHFFFAOYSA-N 0 0 218.256 1.832 10 30 BDEERN C[C@@H]1CC[C@@H]1Nc1snc(N)c1C#N ZINC000306190336 344022507 /nfs/dbraw/zinc/02/25/07/344022507.db2.gz GMCWNVUDKBNGFJ-VDTYLAMSSA-N 0 0 208.290 1.807 10 30 BDEERN N#CCc1cc(N)n(-c2ccc(F)cc2)n1 ZINC000261049987 349791968 /nfs/dbraw/zinc/79/19/68/349791968.db2.gz LQXZNUULIOGJGD-UHFFFAOYSA-N 0 0 216.219 1.660 10 30 BDEERN N#Cc1ccc(CN2C(=O)COC2=O)cc1 ZINC000584881702 343082830 /nfs/dbraw/zinc/08/28/30/343082830.db2.gz NAEKYPAIVLVNDS-UHFFFAOYSA-N 0 0 216.196 1.037 10 30 BDEERN C=CCOC(=O)c1ccc(CO)cc1O ZINC000144582200 362049492 /nfs/dbraw/zinc/04/94/92/362049492.db2.gz YFPXHPMSMKTLMQ-UHFFFAOYSA-N 0 0 208.213 1.227 10 30 BDEERN CCCCCCCNC(=O)OCCO ZINC000238223011 343252486 /nfs/dbraw/zinc/25/24/86/343252486.db2.gz UQERKXIFSNJAEM-UHFFFAOYSA-N 0 0 203.282 1.675 10 30 BDEERN N#CCc1cnc(C#N)c(OC(F)(F)F)c1 ZINC000309367617 343333260 /nfs/dbraw/zinc/33/32/60/343333260.db2.gz PSTMGQLHOGLSLP-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C=CCOc1ccc(N)cc1C(=O)NC1CC1 ZINC000003627169 343343782 /nfs/dbraw/zinc/34/37/82/343343782.db2.gz RSDATEUHDXWDBN-UHFFFAOYSA-N 0 0 232.283 1.726 10 30 BDEERN N#Cc1c(OC(F)(F)F)cncc1[N+](=O)[O-] ZINC000309379039 343345906 /nfs/dbraw/zinc/34/59/06/343345906.db2.gz WZOIUKHMAZKWNY-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN COc1nc(C(OC)OC)ccc1C#N ZINC000118844005 343348767 /nfs/dbraw/zinc/34/87/67/343348767.db2.gz HVZWUASXYYZCSI-UHFFFAOYSA-N 0 0 208.217 1.253 10 30 BDEERN C#CCN[C@@](C)(C(=O)OC)c1cccc(O)c1 ZINC000051964313 166190185 /nfs/dbraw/zinc/19/01/85/166190185.db2.gz RIAMFMZHFJEJKM-CYBMUJFWSA-N 0 0 233.267 1.003 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)c(C#N)n1 ZINC000309505242 343644006 /nfs/dbraw/zinc/64/40/06/343644006.db2.gz KMDYGNSHXFJMDB-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN Cc1nccn1CC[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000379918474 343655428 /nfs/dbraw/zinc/65/54/28/343655428.db2.gz PJGWWPVWQAQRRD-CHWSQXEVSA-N 0 0 232.331 1.864 10 30 BDEERN COCC1=C(COC)C(=O)c2ccccc2C1=O ZINC000207194452 343717259 /nfs/dbraw/zinc/71/72/59/343717259.db2.gz LOMNCZJBIUJGHE-UHFFFAOYSA-N 0 0 246.262 1.655 10 30 BDEERN N#Cc1cccnc1OCC1(C=O)CC1 ZINC000409429710 343806111 /nfs/dbraw/zinc/80/61/11/343806111.db2.gz DGMPCNZCRWIIOU-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN CCc1cc(-c2ccncc2)nn1CC=O ZINC000409441265 343855291 /nfs/dbraw/zinc/85/52/91/343855291.db2.gz QMIAUMQTPJIWRQ-UHFFFAOYSA-N 0 0 215.256 1.706 10 30 BDEERN N#Cc1ccnc(OCC2(C=O)CC2)c1 ZINC000409434542 343831661 /nfs/dbraw/zinc/83/16/61/343831661.db2.gz XUJVVAYPBGZXJZ-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN C#CCn1ccn2nc(C3CCC3)c(C[NH3+])c12 ZINC000409437233 343842899 /nfs/dbraw/zinc/84/28/99/343842899.db2.gz FBCARANJZSZJFI-UHFFFAOYSA-N 0 0 228.299 1.495 10 30 BDEERN C#CCn1cc(C=O)c(C(F)(F)F)n1 ZINC000409438991 343845739 /nfs/dbraw/zinc/84/57/39/343845739.db2.gz NICVLFKCWSAHMU-UHFFFAOYSA-N 0 0 202.135 1.348 10 30 BDEERN C=CCn1c(=O)[nH]c(=O)cc1-c1ccsc1 ZINC000409438145 343849735 /nfs/dbraw/zinc/84/97/35/343849735.db2.gz KWHUHECAQVJOFC-UHFFFAOYSA-N 0 0 234.280 1.863 10 30 BDEERN N#CCc1cc(-c2cccnc2)nn1CCF ZINC000409442876 343865234 /nfs/dbraw/zinc/86/52/34/343865234.db2.gz CIXUIKQDVQNWDV-UHFFFAOYSA-N 0 0 230.246 1.981 10 30 BDEERN C#CCn1nc(-c2ccccn2)cc1CC#N ZINC000409443514 343867605 /nfs/dbraw/zinc/86/76/05/343867605.db2.gz OHZVRUJHDHLXCB-UHFFFAOYSA-N 0 0 222.251 1.644 10 30 BDEERN Cc1csc(N2CCC[C@@H](C=O)C2)n1 ZINC000054268629 343885132 /nfs/dbraw/zinc/88/51/32/343885132.db2.gz XAIUSWPCAHXXCT-SECBINFHSA-N 0 0 210.302 1.867 10 30 BDEERN CN[C@@H](C#N)c1cncc(Br)c1 ZINC000135129999 343941734 /nfs/dbraw/zinc/94/17/34/343941734.db2.gz COEBPMOTBSNKEL-QMMMGPOBSA-N 0 0 226.077 1.628 10 30 BDEERN C#CCN(C)c1ncc(N)cc1Br ZINC000234255249 343918910 /nfs/dbraw/zinc/91/89/10/343918910.db2.gz UYJWVXQXFLPVAD-UHFFFAOYSA-N 0 0 240.104 1.496 10 30 BDEERN C[C@@H](S)C(=O)N1CCc2sccc2C1 ZINC000235268441 343946709 /nfs/dbraw/zinc/94/67/09/343946709.db2.gz JQKLOGFITNTFNF-SSDOTTSWSA-N 0 0 227.354 1.951 10 30 BDEERN CC#CCNC(=O)C1(Br)CCCC1 ZINC000307747223 343960240 /nfs/dbraw/zinc/96/02/40/343960240.db2.gz XYLSGVNFEOJXTG-UHFFFAOYSA-N 0 0 244.132 1.834 10 30 BDEERN Cc1cc(N2CCOCC2)cc(O)c1C#N ZINC000216072303 344138521 /nfs/dbraw/zinc/13/85/21/344138521.db2.gz FAAXNLCKUUOSHZ-UHFFFAOYSA-N 0 0 218.256 1.409 10 30 BDEERN C[C@@H](C#N)CNC(=O)[C@]1(C)CCCS1 ZINC000127323364 344140049 /nfs/dbraw/zinc/14/00/49/344140049.db2.gz JSYDEQLUXZEFET-WPRPVWTQSA-N 0 0 212.318 1.548 10 30 BDEERN CC(C)c1nnc([C@@H]2CCCCN2CC#N)[nH]1 ZINC000408210947 344247748 /nfs/dbraw/zinc/24/77/48/344247748.db2.gz LOGHYNVDHMXNRE-JTQLQIEISA-N 0 0 233.319 1.979 10 30 BDEERN C=C(C[N@H+]1CCS[C@@H](C)[C@H]1C)C(=O)[O-] ZINC000135393534 344248242 /nfs/dbraw/zinc/24/82/42/344248242.db2.gz NCJRQIBHRSLJRW-BDAKNGLRSA-N 0 0 215.318 1.453 10 30 BDEERN C[C@@H]1[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)C1(F)F ZINC000408233429 344268260 /nfs/dbraw/zinc/26/82/60/344268260.db2.gz UPEASFRQNIZWRW-RYPBNFRJSA-N 0 0 228.242 1.696 10 30 BDEERN C#CCCOc1nc(Cl)nc(Cl)n1 ZINC000236040731 344287116 /nfs/dbraw/zinc/28/71/16/344287116.db2.gz TUNNHWSULAKEJZ-UHFFFAOYSA-N 0 0 218.043 1.581 10 30 BDEERN CC(C)(C#N)CC(=O)NC[C@H]1CCCC[C@H]1O ZINC000408272313 344421685 /nfs/dbraw/zinc/42/16/85/344421685.db2.gz BQYFQPXPDINQDM-GHMZBOCLSA-N 0 0 238.331 1.594 10 30 BDEERN C#C[C@@H](NN)c1ccc(C)c(Br)c1 ZINC000158077149 344398003 /nfs/dbraw/zinc/39/80/03/344398003.db2.gz WKQCNDWVCAACBN-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN CCCNC(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000054825309 344457180 /nfs/dbraw/zinc/45/71/80/344457180.db2.gz FNMUPOFRUZPZOG-GHMZBOCLSA-N 0 0 223.320 1.185 10 30 BDEERN N#Cc1cc2n(CC3CCC3)ccn2n1 ZINC000409437009 344460493 /nfs/dbraw/zinc/46/04/93/344460493.db2.gz BBVJKQDRBPXSLZ-UHFFFAOYSA-N 0 0 200.245 1.808 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])n1 ZINC000381056291 344474217 /nfs/dbraw/zinc/47/42/17/344474217.db2.gz JIANSDWZDHOJKW-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN COCCN(CCC#N)C(=O)C1CC(C)C1 ZINC000084926894 344485066 /nfs/dbraw/zinc/48/50/66/344485066.db2.gz GLTIOTFMVOMPEZ-UHFFFAOYSA-N 0 0 224.304 1.421 10 30 BDEERN N#CCNC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1 ZINC000109122077 344520711 /nfs/dbraw/zinc/52/07/11/344520711.db2.gz WFNUWORKYJWUDG-DTWKUNHWSA-N 0 0 236.221 1.708 10 30 BDEERN C=C[C@@H](NN)[C@H]1CSc2ccccc21 ZINC000158432311 344652477 /nfs/dbraw/zinc/65/24/77/344652477.db2.gz MJNLTQAJPWEWRG-VHSXEESVSA-N 0 0 206.314 1.894 10 30 BDEERN C[C@@H]1C[C@@](Br)(C#N)CCO1 ZINC000127718289 344622202 /nfs/dbraw/zinc/62/22/02/344622202.db2.gz CKGHDWMALIRIKR-RNFRBKRXSA-N 0 0 204.067 1.843 10 30 BDEERN N#Cc1ccc2c(c1)S(=O)(=O)N=CN2C1CC1 ZINC000167055192 344737879 /nfs/dbraw/zinc/73/78/79/344737879.db2.gz IMNKCACIARZRCP-UHFFFAOYSA-N 0 0 247.279 1.258 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1cc[nH]c1 ZINC000259701855 344684858 /nfs/dbraw/zinc/68/48/58/344684858.db2.gz COPXGDGSOQQVFH-ONGXEEELSA-N 0 0 217.272 1.827 10 30 BDEERN CCN1CCO[C@@H](CNc2ncccc2C#N)C1 ZINC000158614246 344696750 /nfs/dbraw/zinc/69/67/50/344696750.db2.gz UOLOZQGPZMUEAJ-LBPRGKRZSA-N 0 0 246.314 1.086 10 30 BDEERN Cc1ccc(N2CCCC2=O)cc1C#CCO ZINC000104073294 178712576 /nfs/dbraw/zinc/71/25/76/178712576.db2.gz OZZICIISXAJIRO-UHFFFAOYSA-N 0 0 229.279 1.466 10 30 BDEERN CSc1nc2[nH]nc(C#N)c2c(SC)n1 ZINC000005724041 347077520 /nfs/dbraw/zinc/07/75/20/347077520.db2.gz SVLQUQCDCSMQIR-UHFFFAOYSA-N 0 0 237.313 1.668 10 30 BDEERN Cc1cc(COS(C)(=O)=O)ccc1F ZINC000166216346 344802715 /nfs/dbraw/zinc/80/27/15/344802715.db2.gz MZFYWWUPPXMBFL-UHFFFAOYSA-N 0 0 218.249 1.610 10 30 BDEERN CCOC(=O)[C@H](C=O)OCc1ccccc1 ZINC000118903604 344831814 /nfs/dbraw/zinc/83/18/14/344831814.db2.gz KZMCXHCAMPFQJE-NSHDSACASA-N 0 0 222.240 1.334 10 30 BDEERN C#C[C@@H](C)Oc1nc(N)ncc1Br ZINC000235234194 344852818 /nfs/dbraw/zinc/85/28/18/344852818.db2.gz DWWJSMMCGKZPPD-RXMQYKEDSA-N 0 0 242.076 1.222 10 30 BDEERN C[C@H]1S[C@@H](/C(N)=N/O)CS[C@H]1C ZINC000235293959 344875802 /nfs/dbraw/zinc/87/58/02/344875802.db2.gz IZXMHUKLNJPYLK-KVQBGUIXSA-N 0 0 206.336 1.358 10 30 BDEERN CS(=O)(=O)CC[C@@]1(C#N)CCCS1 ZINC000166445524 344898645 /nfs/dbraw/zinc/89/86/45/344898645.db2.gz IGCGSWKDTFMRHF-MRVPVSSYSA-N 0 0 219.331 1.210 10 30 BDEERN C#C[C@H](C)Oc1ncc(N)cc1Br ZINC000235536681 344933777 /nfs/dbraw/zinc/93/37/77/344933777.db2.gz KKROFRQELNOKLM-LURJTMIESA-N 0 0 241.088 1.827 10 30 BDEERN Cc1ccncc1CNC(=O)[C@H](C)S ZINC000235558548 344938412 /nfs/dbraw/zinc/93/84/12/344938412.db2.gz FGGNZMSLUCMZMK-QMMMGPOBSA-N 0 0 210.302 1.325 10 30 BDEERN C[C@H]1SCC[C@@]1(C#N)N1CCOCC1 ZINC000235617785 344955967 /nfs/dbraw/zinc/95/59/67/344955967.db2.gz UTUNYGKXBGKFMT-ZJUUUORDSA-N 0 0 212.318 1.106 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCO[C@H]1C(C)C ZINC000408272623 345004134 /nfs/dbraw/zinc/00/41/34/345004134.db2.gz GVSDEPSBCXNKHS-VWYCJHECSA-N 0 0 224.304 1.466 10 30 BDEERN N#Cc1ccc(Cl)cc1N1CCC(=O)C1 ZINC000238559573 345078268 /nfs/dbraw/zinc/07/82/68/345078268.db2.gz CFVPIOQXXNJOLT-UHFFFAOYSA-N 0 0 220.659 1.991 10 30 BDEERN C[C@@](N)(C#N)COc1ccccc1Cl ZINC000238514771 345067572 /nfs/dbraw/zinc/06/75/72/345067572.db2.gz VZHPLIQYLKVWOD-SNVBAGLBSA-N 0 0 210.664 1.960 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cnc1CO ZINC000238665267 345105447 /nfs/dbraw/zinc/10/54/47/345105447.db2.gz BOWKYOYPTXOHEM-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])C[C@H](C)CC[C@H]1C ZINC000227050085 345246328 /nfs/dbraw/zinc/24/63/28/345246328.db2.gz IVMFPHTYZYLEAQ-CKYFFXLPSA-N 0 0 209.289 1.489 10 30 BDEERN CC(C)(C)n1nnnc1CN[C@@H]1CCC[C@@H]1C#N ZINC000408471643 345328884 /nfs/dbraw/zinc/32/88/84/345328884.db2.gz ZFHMCPUBAFSNTL-NXEZZACHSA-N 0 0 248.334 1.210 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000300240155 345433666 /nfs/dbraw/zinc/43/36/66/345433666.db2.gz JIZDTXRFPBHGAC-DVVUODLYSA-N 0 0 206.289 1.841 10 30 BDEERN CC#CC#C/C=C1\C=C[C@@]2(OC=C[C@@H]2O)O1 ZINC000004097600 290756743 /nfs/dbraw/zinc/75/67/43/290756743.db2.gz FZRGCIPZQGXDCM-OAIDTJHVSA-N 0 0 214.220 1.085 10 30 biogenic,in-vitro BDEERN C[C@H](C#N)C(=O)c1ccc2c(c1)CCO2 ZINC000050892290 345600309 /nfs/dbraw/zinc/60/03/09/345600309.db2.gz JHUQIXJMRJARFL-MRVPVSSYSA-N 0 0 201.225 1.964 10 30 BDEERN C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@H]3C[C@H]12 ZINC000004098148 290756370 /nfs/dbraw/zinc/75/63/70/290756370.db2.gz GQOWVFHMXITOCQ-QWRHMFJTSA-N 0 0 232.279 1.885 10 30 biogenic,in-vitro BDEERN CC(=NO)/C(C)=C1/C(=O)Nc2ncccc21 ZINC000257352492 345773596 /nfs/dbraw/zinc/77/35/96/345773596.db2.gz LQIYYDPGBWALOH-RIJLIZGSSA-N 0 0 217.228 1.657 10 30 BDEERN N#Cc1ccc(Cn2cncc2CCO)cc1 ZINC000135752613 345787277 /nfs/dbraw/zinc/78/72/77/345787277.db2.gz JZDNPKOWZGSKAN-UHFFFAOYSA-N 0 0 227.267 1.338 10 30 BDEERN CN1c2ccccc2[C@@](C)(CC#N)C1=O ZINC000034568657 345832215 /nfs/dbraw/zinc/83/22/15/345832215.db2.gz KLMROSXUNZHVIW-GFCCVEGCSA-N 0 0 200.241 1.834 10 30 BDEERN N#CCCC(CO)(CCC#N)CCC#N ZINC000142493467 345863278 /nfs/dbraw/zinc/86/32/78/345863278.db2.gz QGGBPRSQTYQCOS-UHFFFAOYSA-N 0 0 205.261 1.876 10 30 BDEERN CC(=O)ONC(=O)C/C=C/c1ccccc1 ZINC000144796793 345925387 /nfs/dbraw/zinc/92/53/87/345925387.db2.gz QAIPJCXKQJWFCJ-VMPITWQZSA-N 0 0 219.240 1.684 10 30 BDEERN C#C[C@@H](NN)c1scc(C)c1Cl ZINC000235796207 345904953 /nfs/dbraw/zinc/90/49/53/345904953.db2.gz MHOUPGAVZFGVTF-ZCFIWIBFSA-N 0 0 200.694 1.848 10 30 BDEERN Cc1nc([C@@H](C#N)CO)ccc1Br ZINC000235807227 345917119 /nfs/dbraw/zinc/91/71/19/345917119.db2.gz INRYTLQFXYRIIT-ZETCQYMHSA-N 0 0 241.088 1.752 10 30 BDEERN N/C(CN1CCC(C(F)(F)F)CC1)=N\O ZINC000083889968 345920710 /nfs/dbraw/zinc/92/07/10/345920710.db2.gz LMXRICXZTIQNHR-UHFFFAOYSA-N 0 0 225.214 1.007 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12C[C@@H](OC)C21CCC1 ZINC000308347720 537955018 /nfs/dbraw/zinc/95/50/18/537955018.db2.gz XXXWLJAKRAHWDA-VDDIYKPWSA-N 0 0 226.272 1.276 10 30 BDEERN N#Cc1ccc(-c2ccc(=O)[nH]n2)s1 ZINC000236413091 346237996 /nfs/dbraw/zinc/23/79/96/346237996.db2.gz NIVIGWXNWKANTC-UHFFFAOYSA-N 0 0 203.226 1.370 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000587313398 346359149 /nfs/dbraw/zinc/35/91/49/346359149.db2.gz GQSKDYKQPNQKID-KOLCDFICSA-N 0 0 232.287 1.372 10 30 BDEERN CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N ZINC000148627175 346503338 /nfs/dbraw/zinc/50/33/38/346503338.db2.gz HTNORLYIWRZINU-VIFPVBQESA-N 0 0 225.292 1.061 10 30 BDEERN Cc1cccc(N(C)CC[C@H](N)C#N)c1 ZINC000062438467 179115529 /nfs/dbraw/zinc/11/55/29/179115529.db2.gz ZPECEJYCNGSACG-NSHDSACASA-N 0 0 203.289 1.672 10 30 BDEERN Cc1nc(C(N)=NO)ccc1Br ZINC000585672566 346651941 /nfs/dbraw/zinc/65/19/41/346651941.db2.gz PMFLDFHSHLOFSQ-UHFFFAOYSA-N 0 0 230.065 1.247 10 30 BDEERN Cc1cccc(NC(=O)NCC/C(N)=N/O)c1 ZINC000054155729 179133948 /nfs/dbraw/zinc/13/39/48/179133948.db2.gz ZRVOQNOPHHVMLY-UHFFFAOYSA-N 0 0 236.275 1.253 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CCCS1 ZINC000070436472 229575130 /nfs/dbraw/zinc/57/51/30/229575130.db2.gz HJEKGKXQXUWOQS-GUBZILKMSA-N 0 0 224.329 1.690 10 30 BDEERN O=CCc1cccnc1Br ZINC000115355954 370650373 /nfs/dbraw/zinc/65/03/73/370650373.db2.gz GOHUZVZUSAATLP-UHFFFAOYSA-N 0 0 200.035 1.586 10 30 BDEERN Cc1nc(N2CC(n3cccn3)C2)ccc1C#N ZINC000589862283 346745202 /nfs/dbraw/zinc/74/52/02/346745202.db2.gz FXPKXGMBJSNGFG-UHFFFAOYSA-N 0 0 239.282 1.520 10 30 BDEERN Cc1cccc(OCC[C@@H](N)C#N)c1C ZINC000019666657 179169789 /nfs/dbraw/zinc/16/97/89/179169789.db2.gz ZAPGXGMYVQOMII-LLVKDONJSA-N 0 0 204.273 1.923 10 30 BDEERN Cc1ncc(CN[C@H]2CCC[C@H]2C#N)cn1 ZINC000309717978 347145358 /nfs/dbraw/zinc/14/53/58/347145358.db2.gz UVUQIHRAPPKMDX-RYUDHWBXSA-N 0 0 216.288 1.567 10 30 BDEERN N#C[C@H](c1ccccc1)C1(O)CCOCC1 ZINC000118825307 347365680 /nfs/dbraw/zinc/36/56/80/347365680.db2.gz LGZLTHRJVZDFRY-GFCCVEGCSA-N 0 0 217.268 1.835 10 30 BDEERN Cc1cccc2oc(N(N)CCC#N)nc21 ZINC000029414578 179232792 /nfs/dbraw/zinc/23/27/92/179232792.db2.gz AYWCMCBYAIUJQB-UHFFFAOYSA-N 0 0 216.244 1.730 10 30 BDEERN CCc1nc(C#N)cc(NC[C@H]2CCC[C@H]2O)n1 ZINC000308357878 347482473 /nfs/dbraw/zinc/48/24/73/347482473.db2.gz CBUNCIQOPFCIJU-MWLCHTKSSA-N 0 0 246.314 1.484 10 30 BDEERN CCc1nc(C#N)cc(N2CCC[C@H](O)[C@H]2C)n1 ZINC000308358703 347482509 /nfs/dbraw/zinc/48/25/09/347482509.db2.gz CMAWBILILHWWEM-KOLCDFICSA-N 0 0 246.314 1.260 10 30 BDEERN CCOC(=O)/C(C)=N/[S@](=O)C(C)(C)C ZINC000198776473 347667900 /nfs/dbraw/zinc/66/79/00/347667900.db2.gz SWHXQAAHLOQPOZ-DNGMOHDESA-N 0 0 219.306 1.473 10 30 BDEERN N#Cc1cccc(C[C@@H]2C[NH2+][C@H](C(=O)[O-])C2)c1 ZINC000199481662 347729453 /nfs/dbraw/zinc/72/94/53/347729453.db2.gz MVEGCQJPRBWNLO-RYUDHWBXSA-N 0 0 230.267 1.163 10 30 BDEERN C#CC(=O)Nc1ccccc1C(=O)OC ZINC000036816248 347808074 /nfs/dbraw/zinc/80/80/74/347808074.db2.gz VNMAWENTWQRBER-UHFFFAOYSA-N 0 0 203.197 1.045 10 30 BDEERN Cc1ccccc1N1C[C@@H](C#N)CC1=O ZINC000011894122 179295386 /nfs/dbraw/zinc/29/53/86/179295386.db2.gz MVYBEYMRNXTBPP-SNVBAGLBSA-N 0 0 200.241 1.872 10 30 BDEERN Cc1ccccc1[C@@H](C#N)N1CCOCC1 ZINC000019934099 179316388 /nfs/dbraw/zinc/31/63/88/179316388.db2.gz MRXYQESIWWAPKJ-CYBMUJFWSA-N 0 0 216.284 1.892 10 30 BDEERN Cc1ccccc1[C@H](C#N)C(=O)[C@@H]1COCCO1 ZINC000055301957 179332877 /nfs/dbraw/zinc/33/28/77/179332877.db2.gz RLMLYDVNUAKCQS-STQMWFEESA-N 0 0 245.278 1.587 10 30 BDEERN CC(=O)/C=C1\C(=O)Nc2ccc(C)cc21 ZINC000308685561 348064841 /nfs/dbraw/zinc/06/48/41/348064841.db2.gz YYBSFDOHIUHCFN-POHAHGRESA-N 0 0 201.225 1.920 10 30 BDEERN C=C(C)C(=O)Nc1ncc(N)cc1OC ZINC000616570454 348066123 /nfs/dbraw/zinc/06/61/23/348066123.db2.gz BBCKZULOFQLIPZ-UHFFFAOYSA-N 0 0 207.233 1.187 10 30 BDEERN CCS(=O)(=O)N[C@H]1CCCC[C@H]1C#N ZINC000594835409 348114982 /nfs/dbraw/zinc/11/49/82/348114982.db2.gz PLVMIYLONOWBRI-IUCAKERBSA-N 0 0 216.306 1.008 10 30 BDEERN CCS(=O)(=O)N[C@@H]1CCCC[C@@H]1C#N ZINC000594835410 348115168 /nfs/dbraw/zinc/11/51/68/348115168.db2.gz PLVMIYLONOWBRI-RKDXNWHRSA-N 0 0 216.306 1.008 10 30 BDEERN C#CCCNS(=O)(=O)CCCC(F)(F)F ZINC000213937390 187395446 /nfs/dbraw/zinc/39/54/46/187395446.db2.gz GZQKHMJYCOBZHT-UHFFFAOYSA-N 0 0 243.250 1.272 10 30 BDEERN N/C(CSc1ccc(F)c(F)c1)=N\O ZINC000037374921 348390909 /nfs/dbraw/zinc/39/09/09/348390909.db2.gz LPKNLFPWVXYVRZ-UHFFFAOYSA-N 0 0 218.228 1.803 10 30 BDEERN N#Cc1ccc(CN2CC(O)(C3CC3)C2)cc1 ZINC000089678549 362923207 /nfs/dbraw/zinc/92/32/07/362923207.db2.gz VORJYKVBFGIAFM-UHFFFAOYSA-N 0 0 228.295 1.515 10 30 BDEERN CN1C[C@@H](CNc2cccc(F)c2C#N)CC1=O ZINC000596489074 348559943 /nfs/dbraw/zinc/55/99/43/348559943.db2.gz BEYYMOSSFCRFEV-SECBINFHSA-N 0 0 247.273 1.588 10 30 BDEERN CO[C@H](C(=O)N[C@@H]1CCC[C@H]1C#N)C1CCC1 ZINC000597337879 348719754 /nfs/dbraw/zinc/71/97/54/348719754.db2.gz CPZWYDVMURQQJZ-TUAOUCFPSA-N 0 0 236.315 1.610 10 30 BDEERN C=CCOC(=O)c1cc(N)cc(OC)c1 ZINC000039087031 348818022 /nfs/dbraw/zinc/81/80/22/348818022.db2.gz PNSIUPZJMHGHET-UHFFFAOYSA-N 0 0 207.229 1.620 10 30 BDEERN CN(CCC#N)c1cc(N)cc(Cl)n1 ZINC000153100643 362931033 /nfs/dbraw/zinc/93/10/33/362931033.db2.gz MRFPWSWPFDYOFJ-UHFFFAOYSA-N 0 0 210.668 1.667 10 30 BDEERN C=CC[C@H](C)n1cc(N)cc1C(=O)OC ZINC000725249378 538020346 /nfs/dbraw/zinc/02/03/46/538020346.db2.gz DARTYCDYMWTBKG-QMMMGPOBSA-N 0 0 208.261 1.994 10 30 BDEERN CC(C)SC1CC(OS(C)(=O)=O)C1 ZINC000616574464 349079922 /nfs/dbraw/zinc/07/99/22/349079922.db2.gz QCEMWWIRDDLZNU-UHFFFAOYSA-N 0 0 224.347 1.635 10 30 BDEERN COc1ccccc1NC(=O)CCS ZINC000041570430 187429383 /nfs/dbraw/zinc/42/93/83/187429383.db2.gz ODGFFMAMCGJHHY-UHFFFAOYSA-N 0 0 211.286 1.954 10 30 BDEERN Cc1occc1C(=O)N(C)C[C@H](C)/C(N)=N/O ZINC000042458877 187429991 /nfs/dbraw/zinc/42/99/91/187429991.db2.gz PFVHMPAWCHUEPL-ZETCQYMHSA-N 0 0 239.275 1.043 10 30 BDEERN N#CCC(=O)NC[C@H]1CCNc2ccccc21 ZINC000616572681 349062832 /nfs/dbraw/zinc/06/28/32/349062832.db2.gz TZNWVYVZCVDYJH-SNVBAGLBSA-N 0 0 229.283 1.616 10 30 BDEERN N#CCC(=O)NC[C@@H]1CCNc2ccccc21 ZINC000616572677 349062972 /nfs/dbraw/zinc/06/29/72/349062972.db2.gz TZNWVYVZCVDYJH-JTQLQIEISA-N 0 0 229.283 1.616 10 30 BDEERN COC1CC(C(=O)N[C@@H]2CCC[C@@H]2C#N)C1 ZINC000599630292 349236203 /nfs/dbraw/zinc/23/62/03/349236203.db2.gz QLJFIXXTNVMSIJ-AGVGLQIMSA-N 0 0 222.288 1.220 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)CCCC1 ZINC000130964149 191009532 /nfs/dbraw/zinc/00/95/32/191009532.db2.gz OEGPFMZOBPZVLG-TUAOUCFPSA-N 0 0 248.326 1.300 10 30 BDEERN C=CCOCCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000618515442 350084905 /nfs/dbraw/zinc/08/49/05/350084905.db2.gz VUGOYNFRDKGBPC-ZSBIGDGJSA-N 0 0 223.316 1.741 10 30 BDEERN CCc1cccc(OCC(=O)N[C@H](C)C#N)c1 ZINC000604543596 350143697 /nfs/dbraw/zinc/14/36/97/350143697.db2.gz DZYLECCTPPXFKC-SNVBAGLBSA-N 0 0 232.283 1.656 10 30 BDEERN Cc1ncc(C(F)(F)F)c(C#N)c1O ZINC000039140305 180135189 /nfs/dbraw/zinc/13/51/89/180135189.db2.gz UAAWKDCTYYNVBO-UHFFFAOYSA-N 0 0 202.135 1.986 10 30 BDEERN Cc1nccc(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000054825886 180192636 /nfs/dbraw/zinc/19/26/36/180192636.db2.gz MJKAJFAFKYYSDM-PWSUYJOCSA-N 0 0 216.288 1.567 10 30 BDEERN COCOc1cccc(COS(C)(=O)=O)c1 ZINC000222319460 350236746 /nfs/dbraw/zinc/23/67/46/350236746.db2.gz BITOIQQFAUHIIR-UHFFFAOYSA-N 0 0 246.284 1.146 10 30 BDEERN Cc1nccn1Cc1ccc(C#CCCO)cc1 ZINC000049619059 180268927 /nfs/dbraw/zinc/26/89/27/180268927.db2.gz VZQKPWJLVXHBFD-UHFFFAOYSA-N 0 0 240.306 1.974 10 30 BDEERN N#Cc1nccc(N[C@@H]2CCCC[C@@H]2O)n1 ZINC000309370098 350355103 /nfs/dbraw/zinc/35/51/03/350355103.db2.gz PFPNSFFWUQICNC-BDAKNGLRSA-N 0 0 218.260 1.064 10 30 BDEERN Cc1nn(-c2ncc(N)cc2C#N)c(C)c1Cl ZINC000050585652 180332087 /nfs/dbraw/zinc/33/20/87/180332087.db2.gz NWAYGWSOFFCBCE-UHFFFAOYSA-N 0 0 247.689 1.991 10 30 BDEERN C[C@@]1(Nc2cc(C#N)ncn2)CCCOC1 ZINC000309270655 323337569 /nfs/dbraw/zinc/33/75/69/323337569.db2.gz GEKIKNDOGMRWKT-LLVKDONJSA-N 0 0 218.260 1.329 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NC[C@H]1CCCO1 ZINC000037940285 180348819 /nfs/dbraw/zinc/34/88/19/180348819.db2.gz RILBSRABRKRPRN-NEPJUHHUSA-N 0 0 248.330 1.370 10 30 BDEERN Cc1nn(C)c(Nc2ccc(N)cc2)c1C#N ZINC000111615412 180359820 /nfs/dbraw/zinc/35/98/20/180359820.db2.gz OMAIZWOVFGJHFU-UHFFFAOYSA-N 0 0 227.271 1.926 10 30 BDEERN N#CCn1nc(-c2ccccn2)c2c1CCC2 ZINC000409437160 350480297 /nfs/dbraw/zinc/48/02/97/350480297.db2.gz DYNGAQVXYPIAPG-UHFFFAOYSA-N 0 0 224.267 1.957 10 30 BDEERN N#CCn1cc(CC=O)c(C(F)(F)F)n1 ZINC000409440904 350482351 /nfs/dbraw/zinc/48/23/51/350482351.db2.gz VNRRQILKXRSOMN-UHFFFAOYSA-N 0 0 217.150 1.167 10 30 BDEERN Cc1nn(C[C@@H](C#N)NC2CC2)c(C)c1Cl ZINC000050588016 180390628 /nfs/dbraw/zinc/39/06/28/180390628.db2.gz ATHADBUJIMXFEK-SNVBAGLBSA-N 0 0 238.722 1.798 10 30 BDEERN Cc1cnc([C@@H](C)NC(=O)CS)o1 ZINC000231760024 350634515 /nfs/dbraw/zinc/63/45/15/350634515.db2.gz YBCFEQDPQZSVNZ-ZCFIWIBFSA-N 0 0 200.263 1.090 10 30 BDEERN Cn1ccc(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000124764165 350712832 /nfs/dbraw/zinc/71/28/32/350712832.db2.gz KGOJRGUYVRZLLK-GXSJLCMTSA-N 0 0 204.277 1.202 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CC(C)C1)[C@H]1CCCO1 ZINC000122323557 362975009 /nfs/dbraw/zinc/97/50/09/362975009.db2.gz RJAAXNVLOUUYAS-PCQVFGIUSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@@H]2C#N)nn1 ZINC000309546108 350745090 /nfs/dbraw/zinc/74/50/90/350745090.db2.gz ZWUOWRFTKGFETM-SCZZXKLOSA-N 0 0 213.244 1.452 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CCC[C@H](O)[C@H]1C ZINC000385082218 350762966 /nfs/dbraw/zinc/76/29/66/350762966.db2.gz WWYNJCGAYXXOLO-JFGNBEQYSA-N 0 0 224.304 1.298 10 30 BDEERN N/C(Cc1ccc(Cl)c(F)c1)=N/O ZINC000236332099 350734026 /nfs/dbraw/zinc/73/40/26/350734026.db2.gz XPQZMSZJPIIZEY-UHFFFAOYSA-N 0 0 202.616 1.768 10 30 BDEERN C=C[C@H](N[C@@H](CO)c1ccccc1)C(=O)OC ZINC000304229273 350763794 /nfs/dbraw/zinc/76/37/94/350763794.db2.gz RBTIRONNGBHLAY-RYUDHWBXSA-N 0 0 235.283 1.037 10 30 BDEERN C[C@@H]1CC=C(C(=O)c2cn(C)nn2)CC1 ZINC000306677675 350832781 /nfs/dbraw/zinc/83/27/81/350832781.db2.gz ZLLLKTHEAZOGCN-MRVPVSSYSA-N 0 0 205.261 1.744 10 30 BDEERN C=C(Cl)C[N@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C ZINC000306680707 350837117 /nfs/dbraw/zinc/83/71/17/350837117.db2.gz LUMIGTAYJBNKCS-DTWKUNHWSA-N 0 0 217.696 1.924 10 30 BDEERN O=C[C@]1(Cc2cscn2)CCCOC1 ZINC000306727963 350898521 /nfs/dbraw/zinc/89/85/21/350898521.db2.gz NAFQUBRLYVSKRF-SNVBAGLBSA-N 0 0 211.286 1.681 10 30 BDEERN C[C@@H](O)COc1cccc(Cl)c1C#N ZINC000128941718 350903616 /nfs/dbraw/zinc/90/36/16/350903616.db2.gz IZPNGDZYLGYKLF-SSDOTTSWSA-N 0 0 211.648 1.971 10 30 BDEERN N#CCc1c([N+](=O)[O-])ccc2c1OCCO2 ZINC000253495151 350930146 /nfs/dbraw/zinc/93/01/46/350930146.db2.gz AFNUUVVLDCYAFA-UHFFFAOYSA-N 0 0 220.184 1.432 10 30 BDEERN C=CCOC(=O)c1ccc(OC)c(N)c1 ZINC000039087030 350876917 /nfs/dbraw/zinc/87/69/17/350876917.db2.gz PIWKUUSTDMPIQC-UHFFFAOYSA-N 0 0 207.229 1.620 10 30 BDEERN Cc1sc(C(=O)N(C)C[C@@H](C)C#N)cc1N ZINC000040331697 180556548 /nfs/dbraw/zinc/55/65/48/180556548.db2.gz VBRLXCVYVZWLJC-ZETCQYMHSA-N 0 0 237.328 1.870 10 30 BDEERN N#Cc1ccc([C@H]2CCCN2C(N)=O)cc1 ZINC000616631694 351109255 /nfs/dbraw/zinc/10/92/55/351109255.db2.gz FGMQCRSIMHZQSV-LLVKDONJSA-N 0 0 215.256 1.774 10 30 BDEERN CCn1nc(C)cc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000090123528 363012617 /nfs/dbraw/zinc/01/26/17/363012617.db2.gz QWWNQRNKHORXML-QWRGUYRKSA-N 0 0 246.314 1.634 10 30 BDEERN CC#CCNc1ncc(Br)c(C)n1 ZINC000306868488 351255772 /nfs/dbraw/zinc/25/57/72/351255772.db2.gz QUDHRISHVWPVMA-UHFFFAOYSA-N 0 0 240.104 1.983 10 30 BDEERN CC(=O)N1CCN[C@@H](c2ccccc2C#N)C1 ZINC000616654694 351196829 /nfs/dbraw/zinc/19/68/29/351196829.db2.gz MUHJPEPSGPYQLR-CYBMUJFWSA-N 0 0 229.283 1.051 10 30 BDEERN CC(=O)N1CCOCC[C@H]1c1ccccc1C#N ZINC000616655802 351201733 /nfs/dbraw/zinc/20/17/33/351201733.db2.gz CPJCJZVYEPYUPY-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN OCCC#Cc1occc1Br ZINC000068980614 351311352 /nfs/dbraw/zinc/31/13/52/351311352.db2.gz DWXDWVJQFYTHCF-UHFFFAOYSA-N 0 0 215.046 1.776 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CSC[C@H]1C ZINC000306874260 351268920 /nfs/dbraw/zinc/26/89/20/351268920.db2.gz ZLWOUPXIOFOOQX-DSYKOEDSSA-N 0 0 205.348 1.172 10 30 BDEERN C=C(Br)CN1CCC(=O)C1 ZINC000168315785 351375807 /nfs/dbraw/zinc/37/58/07/351375807.db2.gz WMLUBWHQJANSQJ-UHFFFAOYSA-N 0 0 204.067 1.170 10 30 BDEERN C=C[C@H](NN)c1cncc(Br)c1 ZINC000129364348 351343867 /nfs/dbraw/zinc/34/38/67/351343867.db2.gz SFTNVPVXYPVOLC-QMMMGPOBSA-N 0 0 228.093 1.535 10 30 BDEERN N#Cc1cc(NCC2OCCO2)ccc1F ZINC000306929637 351345859 /nfs/dbraw/zinc/34/58/59/351345859.db2.gz AZJQWDHNPAFYAD-UHFFFAOYSA-N 0 0 222.219 1.482 10 30 BDEERN O=C(CS)NC[C@@H]1CCCC1(F)F ZINC000307006506 351415491 /nfs/dbraw/zinc/41/54/91/351415491.db2.gz GBYVAQGKGWBTFM-LURJTMIESA-N 0 0 209.261 1.468 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CCC[C@@H]1O ZINC000307169750 351544579 /nfs/dbraw/zinc/54/45/79/351544579.db2.gz ZAKPSBUODWGDLE-YUMQZZPRSA-N 0 0 203.669 1.016 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)[C@@H](C)[C@H]1C ZINC000307205684 351608257 /nfs/dbraw/zinc/60/82/57/351608257.db2.gz HQHHWFRVBYXYAF-KDXUFGMBSA-N 0 0 201.335 1.808 10 30 BDEERN Cn1c2ccccc2nc1NCCS ZINC000044787281 180622334 /nfs/dbraw/zinc/62/23/34/180622334.db2.gz MQSZWVKGBNTNNM-UHFFFAOYSA-N 0 0 207.302 1.915 10 30 BDEERN C[Si](C)(C)C#Cc1ncc(C#N)c(N)n1 ZINC000204052917 363087061 /nfs/dbraw/zinc/08/70/61/363087061.db2.gz QAGMBJFLIFTNKO-UHFFFAOYSA-N 0 0 216.320 1.159 10 30 BDEERN CNC(=O)c1ccc(C#Cc2ccccc2)nc1 ZINC000071333525 187532961 /nfs/dbraw/zinc/53/29/61/187532961.db2.gz WVNGKXQNDMJTSH-UHFFFAOYSA-N 0 0 236.274 1.841 10 30 BDEERN CC[C@H]1[C@@H](C)CCN1C(=O)C#CBr ZINC000307322270 352015886 /nfs/dbraw/zinc/01/58/86/352015886.db2.gz YJYNOSSZRMNUJZ-IUCAKERBSA-N 0 0 244.132 1.989 10 30 BDEERN CC(C)(COCc1ccccc1)N/C(N)=N/O ZINC000307330521 352032112 /nfs/dbraw/zinc/03/21/12/352032112.db2.gz NQOVJZWIMAFCEO-UHFFFAOYSA-N 0 0 237.303 1.275 10 30 BDEERN C=CC(C)(C)CCNC(=O)[C@H]1C[C@H](F)C[NH2+]1 ZINC000638455035 352265507 /nfs/dbraw/zinc/26/55/07/352265507.db2.gz PESTUBPDDGNMPD-VHSXEESVSA-N 0 0 228.311 1.405 10 30 BDEERN Cn1ccc(I)c1C#N ZINC000098179498 180708761 /nfs/dbraw/zinc/70/87/61/180708761.db2.gz IZYPBSLMFTXDIM-UHFFFAOYSA-N 0 0 232.024 1.501 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(C)[C@H]1CCOC1 ZINC000252959224 538103675 /nfs/dbraw/zinc/10/36/75/538103675.db2.gz UCGUFUFDWVJGPC-WCQGTBRESA-N 0 0 228.288 1.524 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(C)[C@H]1CCOC1 ZINC000252959223 538103861 /nfs/dbraw/zinc/10/38/61/538103861.db2.gz UCGUFUFDWVJGPC-DLOVCJGASA-N 0 0 228.288 1.524 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCCC1(F)F ZINC000307372711 352470472 /nfs/dbraw/zinc/47/04/72/352470472.db2.gz RFAZMBJDLIIDHN-WDSKDSINSA-N 0 0 209.261 1.609 10 30 BDEERN N#CC1(c2nc[nH]c(=O)c2Br)CC1 ZINC000307409657 352586448 /nfs/dbraw/zinc/58/64/48/352586448.db2.gz ILGWUZBPOODRSB-UHFFFAOYSA-N 0 0 240.060 1.500 10 30 BDEERN N/C(=N/O)Nc1cc(F)ccc1Br ZINC000232253737 352587362 /nfs/dbraw/zinc/58/73/62/352587362.db2.gz WNTPUICADHHKJO-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN CCC[S@@](=O)N1CCCC[C@@H]1C#N ZINC000307421057 352590748 /nfs/dbraw/zinc/59/07/48/352590748.db2.gz HRTFTDHQGDIEIZ-NOZJJQNGSA-N 0 0 200.307 1.438 10 30 BDEERN CCN(CC#N)C(=O)NCc1ccccc1 ZINC000232304269 352610620 /nfs/dbraw/zinc/61/06/20/352610620.db2.gz KPSCKADKTCAIBH-UHFFFAOYSA-N 0 0 217.272 1.742 10 30 BDEERN O=c1ccc2c(n1CC[C@@H]1CO1)CCC2 ZINC000307471139 352612800 /nfs/dbraw/zinc/61/28/00/352612800.db2.gz QXDLQAXAQMFDBT-SNVBAGLBSA-N 0 0 205.257 1.126 10 30 BDEERN C[C@H]1C[C@H]1CNC(=O)C#CBr ZINC000307404383 352580043 /nfs/dbraw/zinc/58/00/43/352580043.db2.gz COPVKMGHOXCYNO-BQBZGAKWSA-N 0 0 216.078 1.114 10 30 BDEERN CC[C@@H](S)C(=O)N1CCC(C)(O)CC1 ZINC000307540348 352643994 /nfs/dbraw/zinc/64/39/94/352643994.db2.gz RGGQYTIGFRCSHK-MRVPVSSYSA-N 0 0 217.334 1.068 10 30 BDEERN CNC(=S)N/N=C(/C)c1ccsc1 ZINC000307633312 352724494 /nfs/dbraw/zinc/72/44/94/352724494.db2.gz QXYKMBSUGHEPMI-POHAHGRESA-N 0 0 213.331 1.566 10 30 BDEERN C=CC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000232511191 352976576 /nfs/dbraw/zinc/97/65/76/352976576.db2.gz SKFYQQLDXSMXBD-VIFPVBQESA-N 0 0 241.287 1.377 10 30 BDEERN Cn1ncc2c1cccc2NC1=NCCO1 ZINC000005161544 180821946 /nfs/dbraw/zinc/82/19/46/180821946.db2.gz ODJOWHUVBHWDDK-UHFFFAOYSA-N 0 0 216.244 1.181 10 30 BDEERN C=CCCC(C)(C)CNC(=O)[C@@H]1COCCN1 ZINC000638876436 353042267 /nfs/dbraw/zinc/04/22/67/353042267.db2.gz ZNRVBBUCQMQSTI-NSHDSACASA-N 0 0 240.347 1.083 10 30 BDEERN CC(C)(C#N)Cn1nc(N)nc1Br ZINC000405103791 353106982 /nfs/dbraw/zinc/10/69/82/353106982.db2.gz OQXOCBSJMDWIKO-UHFFFAOYSA-N 0 0 244.096 1.003 10 30 BDEERN N/C(=N\O)Nc1ccc(F)cc1Cl ZINC000052833586 353109107 /nfs/dbraw/zinc/10/91/07/353109107.db2.gz IZDHLJUQVWEGCU-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN C=C[C@@H](C)Nc1nc(Cl)nc(N(C)C)n1 ZINC000229319428 353110336 /nfs/dbraw/zinc/11/03/36/353110336.db2.gz JAEOYWDJMHLNCZ-ZCFIWIBFSA-N 0 0 227.699 1.577 10 30 BDEERN CC[C@@H](S)C(=O)Nc1cn(C)nc1C ZINC000307729629 353115189 /nfs/dbraw/zinc/11/51/89/353115189.db2.gz GDIDUFIDNIVSAE-MRVPVSSYSA-N 0 0 213.306 1.375 10 30 BDEERN C#CC[C@@H](C)Nc1ncnc(Cl)c1C=O ZINC000229327337 353120515 /nfs/dbraw/zinc/12/05/15/353120515.db2.gz OUDSXFXQJDSCKX-SSDOTTSWSA-N 0 0 223.663 1.766 10 30 BDEERN C#CC[C@H](C)Nc1ncnc(Cl)c1C=O ZINC000229327347 353120682 /nfs/dbraw/zinc/12/06/82/353120682.db2.gz OUDSXFXQJDSCKX-ZETCQYMHSA-N 0 0 223.663 1.766 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1cccc(C#N)c1 ZINC000019835850 188058932 /nfs/dbraw/zinc/05/89/32/188058932.db2.gz VQCGUZSJORXOGP-LLVKDONJSA-N 0 0 217.224 1.321 10 30 BDEERN C#CC[NH2+]Cc1cnn(Cc2ccccc2)c1 ZINC000035113697 188060473 /nfs/dbraw/zinc/06/04/73/188060473.db2.gz TUQLDCKJZDHORS-UHFFFAOYSA-N 0 0 225.295 1.654 10 30 BDEERN CC1(C)CCN(c2nccc(C#N)n2)C1 ZINC000231903664 188080779 /nfs/dbraw/zinc/08/07/79/188080779.db2.gz KKQCZHVZPBUCSC-UHFFFAOYSA-N 0 0 202.261 1.585 10 30 BDEERN C=C(CO)[C@H]1Cc2cc(C(C)=O)ccc2O1 ZINC000013378415 188082041 /nfs/dbraw/zinc/08/20/41/188082041.db2.gz JRWKMIYLVXKKAN-CYBMUJFWSA-N 0 0 218.252 1.741 10 30 endogenous,in-man BDEERN CCC(=O)NC(=S)Nc1cccc(C#N)c1 ZINC000000503168 188099707 /nfs/dbraw/zinc/09/97/07/188099707.db2.gz VSHVKPIPWCYAGR-UHFFFAOYSA-N 0 0 233.296 1.781 10 30 BDEERN C=CCn1c(N)cc2ccccc2c1=O ZINC000036333658 188104387 /nfs/dbraw/zinc/10/43/87/188104387.db2.gz NHLVBWWYJVLXCO-UHFFFAOYSA-N 0 0 200.241 1.770 10 30 BDEERN N#Cc1cccc(N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000022210481 188109310 /nfs/dbraw/zinc/10/93/10/188109310.db2.gz NJFWTRXNVHFWHN-LLVKDONJSA-N 0 0 236.296 1.157 10 30 BDEERN C=C[C@H]1CN(C(=O)C(F)(F)F)C[C@H]1C=C ZINC000039055778 188116308 /nfs/dbraw/zinc/11/63/08/188116308.db2.gz OMYGRRAWGYIDIZ-OCAPTIKFSA-N 0 0 219.206 1.995 10 30 BDEERN N#Cc1ccc(C2N=NC(=S)O2)cc1 ZINC000038812319 188117595 /nfs/dbraw/zinc/11/75/95/188117595.db2.gz UUVCVQKPGMQDGA-UHFFFAOYSA-N 0 0 203.226 1.897 10 30 BDEERN CCC1CCC(C#N)(NS(=O)(=O)CC)CC1 ZINC000040364837 188118667 /nfs/dbraw/zinc/11/86/67/188118667.db2.gz FUETYGLBIXGWRZ-UHFFFAOYSA-N 0 0 244.360 1.788 10 30 BDEERN N#Cc1cnc(C#N)c(NC2CCCC2)n1 ZINC000082148891 188119233 /nfs/dbraw/zinc/11/92/33/188119233.db2.gz KDXMNMKNOBVINB-UHFFFAOYSA-N 0 0 213.244 1.574 10 30 BDEERN N#CCCC[S@@](=O)c1c(F)cc(N)cc1F ZINC000042199110 188119432 /nfs/dbraw/zinc/11/94/32/188119432.db2.gz GGDCKVBVVMCOEZ-INIZCTEOSA-N 0 0 244.266 1.958 10 30 BDEERN CCC[C@@H](C#N)C(=O)N1CCC[C@H]1CCCO ZINC000052763719 188126505 /nfs/dbraw/zinc/12/65/05/188126505.db2.gz PNINWDILAOHNGV-RYUDHWBXSA-N 0 0 238.331 1.690 10 30 BDEERN SCCc1nnc(-c2ccncc2)o1 ZINC000057938493 188127806 /nfs/dbraw/zinc/12/78/06/188127806.db2.gz LSBONPFOGNLCHO-UHFFFAOYSA-N 0 0 207.258 1.604 10 30 BDEERN C=C(Br)C[C@H](O)CCC#N ZINC000075603930 188133147 /nfs/dbraw/zinc/13/31/47/188133147.db2.gz MPWXUHCGAULXMN-SSDOTTSWSA-N 0 0 204.067 1.950 10 30 BDEERN F[C@@H](C(F)(F)F)C(F)(F)OC[C@H]1CO1 ZINC000080440378 188137786 /nfs/dbraw/zinc/13/77/86/188137786.db2.gz JMOAWAFFKGTPJU-DMTCNVIQSA-N 0 0 224.100 1.895 10 30 BDEERN C/N=C1\S[C@@H](Cc2ccccc2)[C@@H](O)N1C ZINC000108859431 188152077 /nfs/dbraw/zinc/15/20/77/188152077.db2.gz SQWBXSNKPBAHFQ-HDTCZIKISA-N 0 0 236.340 1.581 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N(C)C[C@@H](C)C#N ZINC000044826485 188152396 /nfs/dbraw/zinc/15/23/96/188152396.db2.gz MGXXFFVJSMEHQT-UWVGGRQHSA-N 0 0 207.277 1.400 10 30 BDEERN CCC[C@H](C#N)C(=O)NCCCOCC ZINC000044811734 188152959 /nfs/dbraw/zinc/15/29/59/188152959.db2.gz IOAPYPMRFIMUOW-SNVBAGLBSA-N 0 0 212.293 1.469 10 30 BDEERN C/C=C/C#CC#C/C=C/C=C/[C@@H](O)COC(C)=O ZINC000225451855 188155452 /nfs/dbraw/zinc/15/54/52/188155452.db2.gz ZQYUUNGJPHFJQP-OZUVKEKSSA-N 0 0 244.290 1.606 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(F)cc1 ZINC000019836016 188174230 /nfs/dbraw/zinc/17/42/30/188174230.db2.gz YNCNIARQQCBRFC-JTQLQIEISA-N 0 0 210.204 1.588 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CC[C@H](C=O)C1 ZINC000098095997 188148807 /nfs/dbraw/zinc/14/88/07/188148807.db2.gz QZIAFYMLFHEMJA-IUCAKERBSA-N 0 0 213.277 1.879 10 30 BDEERN COC(=O)[C@H]1C(=O)C=C(N)C[C@@H]1c1ccccc1 ZINC000100904365 188150079 /nfs/dbraw/zinc/15/00/79/188150079.db2.gz GNPONDQMABLCGH-DGCLKSJQSA-N 0 0 245.278 1.375 10 30 BDEERN C#CCCOc1cc(CO)ccc1OC ZINC000020032216 188175497 /nfs/dbraw/zinc/17/54/97/188175497.db2.gz GVSNZSAIMLBRKI-UHFFFAOYSA-N 0 0 206.241 1.590 10 30 BDEERN C=C(C)CN(CC)C(=O)c1csc(N)n1 ZINC000055185194 188178396 /nfs/dbraw/zinc/17/83/96/188178396.db2.gz XOXXSTAWFWTDQF-UHFFFAOYSA-N 0 0 225.317 1.764 10 30 BDEERN Cc1nc(N)nc(N)c1C#CC1CCCC1 ZINC000032063775 188181897 /nfs/dbraw/zinc/18/18/97/188181897.db2.gz SECSDLWQXKRZDG-UHFFFAOYSA-N 0 0 216.288 1.491 10 30 BDEERN C#CCn1c2cc(C)c(C)cc2nc1CO ZINC000040308818 188216093 /nfs/dbraw/zinc/21/60/93/188216093.db2.gz RGWIVLQMJTZXRA-UHFFFAOYSA-N 0 0 214.268 1.779 10 30 BDEERN CC(=O)N[C@@H](C)c1ccc(C#CC[NH3+])cc1 ZINC000049586722 188218874 /nfs/dbraw/zinc/21/88/74/188218874.db2.gz DQIYGDHBPMXTRS-JTQLQIEISA-N 0 0 216.284 1.194 10 30 BDEERN C#Cc1cccc(-c2cccc(C=O)n2)n1 ZINC000098180482 188224502 /nfs/dbraw/zinc/22/45/02/188224502.db2.gz CIVISVOOSRVIBC-UHFFFAOYSA-N 0 0 208.220 1.937 10 30 BDEERN CC(C)(C)OC(=O)NCC(=O)C1=CCCO1 ZINC000405596383 538114694 /nfs/dbraw/zinc/11/46/94/538114694.db2.gz KWMFTMWZVWPLRS-UHFFFAOYSA-N 0 0 227.260 1.384 10 30 BDEERN COCC#CCN[C@H](C)c1ccc(C)o1 ZINC000308958826 491050802 /nfs/dbraw/zinc/05/08/02/491050802.db2.gz RICNTQIQDGTWPR-LLVKDONJSA-N 0 0 207.273 1.888 10 30 BDEERN C[C@@H](S)C(=O)NC1CCC(C)CC1 ZINC000232820317 353625144 /nfs/dbraw/zinc/62/51/44/353625144.db2.gz JYRZZNPCYAEALA-QJAFJHJLSA-N 0 0 201.335 2.000 10 30 BDEERN C=C(C)C[C@@H](C)C(=O)NCCn1cc(C)cn1 ZINC000185603696 353822413 /nfs/dbraw/zinc/82/24/13/353822413.db2.gz ZGQLWUDMVHWENQ-GFCCVEGCSA-N 0 0 235.331 1.910 10 30 BDEERN N#CCCN(C(=O)c1ccon1)C1CC1 ZINC000044586166 181037243 /nfs/dbraw/zinc/03/72/43/181037243.db2.gz RBLPOKGFLLSXHI-UHFFFAOYSA-N 0 0 205.217 1.193 10 30 BDEERN N#CCCN(Cc1cccnc1)C[C@H]1CO1 ZINC000019813225 181037611 /nfs/dbraw/zinc/03/76/11/181037611.db2.gz KIMYIYHNUHRWSJ-LBPRGKRZSA-N 0 0 217.272 1.196 10 30 BDEERN COC[C@H]1CN(CCC#N)CC(C)(C)O1 ZINC000343749033 353971602 /nfs/dbraw/zinc/97/16/02/353971602.db2.gz XRIKURDRZNXVTJ-SNVBAGLBSA-N 0 0 212.293 1.026 10 30 BDEERN N#CCNC(=O)CSc1ccccc1N ZINC000019427379 181042593 /nfs/dbraw/zinc/04/25/93/181042593.db2.gz GQUWBKKFHLORHI-UHFFFAOYSA-N 0 0 221.285 1.001 10 30 BDEERN N#CCN(CC#N)c1nc2sccn2c1C=O ZINC000035428365 181040482 /nfs/dbraw/zinc/04/04/82/181040482.db2.gz SKSIVWPXOKYASY-UHFFFAOYSA-N 0 0 245.267 1.062 10 30 BDEERN N#CCN(CC#N)c1c(N)cccc1Cl ZINC000019264060 181040571 /nfs/dbraw/zinc/04/05/71/181040571.db2.gz MVBAJPZMOPNDBE-UHFFFAOYSA-N 0 0 220.663 1.776 10 30 BDEERN N#C[C@@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000075617024 181055657 /nfs/dbraw/zinc/05/56/57/181055657.db2.gz YXTVZHDZURKOKC-MRVPVSSYSA-N 0 0 208.648 1.508 10 30 BDEERN N#C[C@H](NCCO)c1cccc(Cl)c1 ZINC000020173852 181065743 /nfs/dbraw/zinc/06/57/43/181065743.db2.gz AJUONIZQRFUWBW-JTQLQIEISA-N 0 0 210.664 1.487 10 30 BDEERN N#C[C@H](NCc1cccs1)[C@H]1CCOC1 ZINC000037939605 181065824 /nfs/dbraw/zinc/06/58/24/181065824.db2.gz CMAYTXGRQCQWOW-ONGXEEELSA-N 0 0 222.313 1.766 10 30 BDEERN N#C[C@H](NCCCO)c1ccccc1Cl ZINC000020173622 181066287 /nfs/dbraw/zinc/06/62/87/181066287.db2.gz DERRSEDNKRZAID-NSHDSACASA-N 0 0 224.691 1.877 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1csnn1 ZINC000061892048 181060889 /nfs/dbraw/zinc/06/08/89/181060889.db2.gz NTXHSCJNEUAJHT-IONNQARKSA-N 0 0 208.290 1.320 10 30 BDEERN N#C[C@@]1(NCc2cccs2)CN2CCC1CC2 ZINC000037939742 181062937 /nfs/dbraw/zinc/06/29/37/181062937.db2.gz NHWJIUPTOZVRBO-CYBMUJFWSA-N 0 0 247.367 1.826 10 30 BDEERN N#C[C@H]1CN1C(=O)NCc1ccccc1 ZINC000027558796 181069657 /nfs/dbraw/zinc/06/96/57/181069657.db2.gz SICCYKUKUARSED-XLLULAGJSA-N 0 0 201.229 1.104 10 30 BDEERN N#Cc1c(F)cccc1N[C@@H]1CCCNC1=O ZINC000112012675 181075696 /nfs/dbraw/zinc/07/56/96/181075696.db2.gz KCJBRBUPUCPPBR-LLVKDONJSA-N 0 0 233.246 1.388 10 30 BDEERN N#Cc1cc(C(F)(F)F)cc(C=O)n1 ZINC000095765491 181085100 /nfs/dbraw/zinc/08/51/00/181085100.db2.gz SGVFIIOEBCAPAU-UHFFFAOYSA-N 0 0 200.119 1.785 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)c1cc[nH]n1 ZINC000062775316 181088922 /nfs/dbraw/zinc/08/89/22/181088922.db2.gz UQURINIIWTVWSM-UHFFFAOYSA-N 0 0 227.227 1.116 10 30 BDEERN N#Cc1cc(N)ccc1N1CCCOCC1 ZINC000061916839 181089260 /nfs/dbraw/zinc/08/92/60/181089260.db2.gz XBLGLACJMGFXBA-UHFFFAOYSA-N 0 0 217.272 1.367 10 30 BDEERN N#Cc1cc(N)ccc1OCCn1cccn1 ZINC000049313451 181089677 /nfs/dbraw/zinc/08/96/77/181089677.db2.gz WFFUNNGOKPTTCP-UHFFFAOYSA-N 0 0 228.255 1.416 10 30 BDEERN N#Cc1cc2c(nc1-n1ccnc1)CCC2 ZINC000042247694 181092787 /nfs/dbraw/zinc/09/27/87/181092787.db2.gz VRNJEZBMZHCYBW-UHFFFAOYSA-N 0 0 210.240 1.628 10 30 BDEERN N#Cc1ccc(NCCC(=O)N2CCCC2)cn1 ZINC000134922973 181120008 /nfs/dbraw/zinc/12/00/08/181120008.db2.gz BAYCBIUKFAXTKT-UHFFFAOYSA-N 0 0 244.298 1.378 10 30 BDEERN N#Cc1ccc(NCCn2ccnn2)cc1Cl ZINC000136310810 181122803 /nfs/dbraw/zinc/12/28/03/181122803.db2.gz VFCUBYKCDNTTPR-UHFFFAOYSA-N 0 0 247.689 1.915 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCC[C@@H]2CO)nn1 ZINC000301886357 181124945 /nfs/dbraw/zinc/12/49/45/181124945.db2.gz QAXCHMJTCREZHY-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H]2O)cc1 ZINC000037689917 181126016 /nfs/dbraw/zinc/12/60/16/181126016.db2.gz ADFZBTDUKAPQFW-NWDGAFQWSA-N 0 0 202.257 1.884 10 30 BDEERN N#Cc1ccc(OC2CCOCC2)c(N)c1 ZINC000040887190 181127459 /nfs/dbraw/zinc/12/74/59/181127459.db2.gz RRQNXKCOPLNRDF-UHFFFAOYSA-N 0 0 218.256 1.698 10 30 BDEERN N#Cc1cccc(C(=O)N2CCC(=NO)CC2)c1 ZINC000019435211 181135018 /nfs/dbraw/zinc/13/50/18/181135018.db2.gz PHZYBIZDGGJIER-UHFFFAOYSA-N 0 0 243.266 1.624 10 30 BDEERN N#Cc1ccc([C@@H](C#N)NC[C@@H]2CCCO2)cc1 ZINC000037940048 181130476 /nfs/dbraw/zinc/13/04/76/181130476.db2.gz JZRGJIBCDAIYHO-UONOGXRCSA-N 0 0 241.294 1.892 10 30 BDEERN N#Cc1cccc(Cn2ccc(=O)cc2)c1 ZINC000033509362 181139015 /nfs/dbraw/zinc/13/90/15/181139015.db2.gz INHDHGDVUOPNHS-UHFFFAOYSA-N 0 0 210.236 1.768 10 30 BDEERN N#Cc1cccc(Cn2c(N)nc3cccnc32)c1 ZINC000075948331 181139623 /nfs/dbraw/zinc/13/96/23/181139623.db2.gz IFYJLXYGQMSGJD-UHFFFAOYSA-N 0 0 249.277 1.933 10 30 BDEERN N#Cc1cccc(Nc2ncc(N)cn2)c1 ZINC000040455510 181143158 /nfs/dbraw/zinc/14/31/58/181143158.db2.gz UGRJHACKBOHWJN-UHFFFAOYSA-N 0 0 211.228 1.674 10 30 BDEERN N#Cc1ccccc1NCc1ncccn1 ZINC000054458967 181149205 /nfs/dbraw/zinc/14/92/05/181149205.db2.gz ICMGPOSWFAFCHS-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1ccccc1OCc1nnsc1N ZINC000050831385 181150193 /nfs/dbraw/zinc/15/01/93/181150193.db2.gz MUNYHRZLMMBYIF-UHFFFAOYSA-N 0 0 232.268 1.571 10 30 BDEERN N#Cc1cccnc1Oc1ccccc1C(N)=O ZINC000019426369 181154076 /nfs/dbraw/zinc/15/40/76/181154076.db2.gz MXWHQSFCXXMOBA-UHFFFAOYSA-N 0 0 239.234 1.844 10 30 BDEERN N#Cc1cccnc1NC[C@H](O)C1CCCC1 ZINC000301303193 181152968 /nfs/dbraw/zinc/15/29/68/181152968.db2.gz WMQZQBOJMHYNBP-LBPRGKRZSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000231318839 181157071 /nfs/dbraw/zinc/15/70/71/181157071.db2.gz TZPOHDBOXKGQQO-KOLCDFICSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1cnn([C@H]2CCCCC[C@H]2O)c1N ZINC000054600518 181165722 /nfs/dbraw/zinc/16/57/22/181165722.db2.gz FWVSKZQDYXEOMU-VHSXEESVSA-N 0 0 220.276 1.203 10 30 BDEERN N#Cc1nccnc1OC[C@H]1CCCCO1 ZINC000054379617 181175073 /nfs/dbraw/zinc/17/50/73/181175073.db2.gz BXUKJQDQXJZABT-SECBINFHSA-N 0 0 219.244 1.296 10 30 BDEERN N#Cc1nccnc1OCCCc1ccncc1 ZINC000054380071 181175162 /nfs/dbraw/zinc/17/51/62/181175162.db2.gz ZTCCTRIFFLNRDE-UHFFFAOYSA-N 0 0 240.266 1.755 10 30 BDEERN N#Cc1sc(=N)n(-c2ccccc2)c1N ZINC000004399093 181177678 /nfs/dbraw/zinc/17/76/78/181177678.db2.gz ATOHPFLGNLKIGG-UHFFFAOYSA-N 0 0 216.269 1.472 10 30 BDEERN N/C(=N\O)c1ccnc(Oc2ccccc2)c1 ZINC000019441471 181180944 /nfs/dbraw/zinc/18/09/44/181180944.db2.gz BDLKOFWYUHRKIY-UHFFFAOYSA-N 0 0 229.239 1.968 10 30 BDEERN N/C(CCCSc1ncccn1)=N\O ZINC000019870290 181182002 /nfs/dbraw/zinc/18/20/02/181182002.db2.gz ABBBPNVPQIMJMJ-UHFFFAOYSA-N 0 0 212.278 1.095 10 30 BDEERN N/C(CCCOC[C@H]1CCCCO1)=N\O ZINC000019505092 181182234 /nfs/dbraw/zinc/18/22/34/181182234.db2.gz ZXZTZSDHFNXDFG-SECBINFHSA-N 0 0 216.281 1.099 10 30 BDEERN N/C(CC(=O)Nc1cc(Cl)ccc1F)=N\O ZINC000035284867 181182239 /nfs/dbraw/zinc/18/22/39/181182239.db2.gz YNBWLLMAVNNDPO-UHFFFAOYSA-N 0 0 245.641 1.554 10 30 BDEERN N/C(CCCOC[C@@H]1CCCCO1)=N\O ZINC000019505091 181182530 /nfs/dbraw/zinc/18/25/30/181182530.db2.gz ZXZTZSDHFNXDFG-VIFPVBQESA-N 0 0 216.281 1.099 10 30 BDEERN N/C(CCOCCCc1ccncc1)=N\O ZINC000034958565 181182687 /nfs/dbraw/zinc/18/26/87/181182687.db2.gz KHMPHBHWGBXMNN-UHFFFAOYSA-N 0 0 223.276 1.167 10 30 BDEERN CC(C)(O)C#Cc1cccc(C#CC(C)(C)O)c1 ZINC000005283826 355355996 /nfs/dbraw/zinc/35/59/96/355355996.db2.gz ADEPGUBXIMMXRV-UHFFFAOYSA-N 0 0 242.318 1.931 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000617711203 356294845 /nfs/dbraw/zinc/29/48/45/356294845.db2.gz LGXXTLOOUBOELD-BDAKNGLRSA-N 0 0 247.254 1.727 10 30 BDEERN N#C[C@H]1Cc2c(Cl)cccc2C(=O)O1 ZINC000125254643 538467839 /nfs/dbraw/zinc/46/78/39/538467839.db2.gz BYJQFDFSGLNXRI-ZCFIWIBFSA-N 0 0 207.616 1.945 10 30 BDEERN COc1ccc2c(c1)C[C@@H](C#N)OC2=O ZINC000125269942 538468333 /nfs/dbraw/zinc/46/83/33/538468333.db2.gz NHWZBTRRBUFTQK-VIFPVBQESA-N 0 0 203.197 1.300 10 30 BDEERN COc1cc2[nH]c(=O)c(C#N)cc2c(OC)c1 ZINC000675067324 538493805 /nfs/dbraw/zinc/49/38/05/538493805.db2.gz GOVPFYGIMHZMKI-UHFFFAOYSA-N 0 0 230.223 1.829 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CCC[C@@H]32)CCOCC1 ZINC000609995400 356679855 /nfs/dbraw/zinc/67/98/55/356679855.db2.gz DZQVAVNAFRNMFP-QWRGUYRKSA-N 0 0 234.299 1.318 10 30 BDEERN CCOC(=O)C#Cc1ccc(N)c(C)c1C ZINC000675079826 538518553 /nfs/dbraw/zinc/51/85/53/538518553.db2.gz YDCXDXHAJBNVCB-UHFFFAOYSA-N 0 0 217.268 1.800 10 30 BDEERN C#CCNC(=O)CNc1c(Cl)cccc1C#N ZINC000302743972 134158364 /nfs/dbraw/zinc/15/83/64/134158364.db2.gz RKGOAOBVDFFKKP-UHFFFAOYSA-N 0 0 247.685 1.373 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccccc1N ZINC000675077272 538512188 /nfs/dbraw/zinc/51/21/88/538512188.db2.gz BSVFICZEQKNGQF-UHFFFAOYSA-N 0 0 217.268 1.962 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCCOCC2 ZINC000086166085 538551938 /nfs/dbraw/zinc/55/19/38/538551938.db2.gz YZDUQRBYWVIJAH-NEPJUHHUSA-N 0 0 228.288 1.668 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12COCC2(C)C ZINC000312974517 538572174 /nfs/dbraw/zinc/57/21/74/538572174.db2.gz PMEGNSSUYAXYDE-NWDGAFQWSA-N 0 0 228.288 1.524 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]1(COC)C(C)C ZINC000087500630 538565763 /nfs/dbraw/zinc/56/57/63/538565763.db2.gz CCAYCDDKOXAVDG-VXGBXAGGSA-N 0 0 230.304 1.770 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]1(COC)C1CC1 ZINC000087500640 538566739 /nfs/dbraw/zinc/56/67/39/538566739.db2.gz OQRHOCBJJMGGBD-VXGBXAGGSA-N 0 0 228.288 1.524 10 30 BDEERN CC[C@]1(Cc2ccccc2)O[C@H]1C(=O)OC ZINC000096968965 538616015 /nfs/dbraw/zinc/61/60/15/538616015.db2.gz JBZDQPQMRKNCQU-WCQYABFASA-N 0 0 220.268 1.950 10 30 BDEERN CN(C[C@H]1CCCO1)C(=O)CC(C)(C)C#N ZINC000356082180 134176995 /nfs/dbraw/zinc/17/69/95/134176995.db2.gz VAGOLNNIHYUHEC-SNVBAGLBSA-N 0 0 224.304 1.564 10 30 BDEERN C=CCOc1cc(Br)ncn1 ZINC000160441835 356977400 /nfs/dbraw/zinc/97/74/00/356977400.db2.gz FXWAMNVTHYOIPH-UHFFFAOYSA-N 0 0 215.050 1.804 10 30 BDEERN C[C@@H](C#N)Cn1cc(Br)cn1 ZINC000026545160 357174171 /nfs/dbraw/zinc/17/41/71/357174171.db2.gz LTBLNLJNOOPTCE-LURJTMIESA-N 0 0 214.066 1.805 10 30 BDEERN N#Cc1sc(-c2ncccn2)cc1N ZINC000130068675 357170820 /nfs/dbraw/zinc/17/08/20/357170820.db2.gz SYPNVJVOLZJLFJ-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN C=C(C)CC(=O)[C@H]1CCCCS1(=O)=O ZINC000169142737 357264261 /nfs/dbraw/zinc/26/42/61/357264261.db2.gz XWORRDFGCMAULU-SNVBAGLBSA-N 0 0 216.302 1.489 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000094439859 357510538 /nfs/dbraw/zinc/51/05/38/357510538.db2.gz AWAUBXYSUOBHRB-NWDGAFQWSA-N 0 0 235.331 1.233 10 30 BDEERN C[C@@H]1CCCC[N@@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000685950563 538893767 /nfs/dbraw/zinc/89/37/67/538893767.db2.gz TYKKMOVAZOMOPY-VOMCLLRMSA-N 0 0 221.300 1.727 10 30 BDEERN C[C@H]1CCC[N@@H+](C2CC(C#CC(=O)[O-])C2)C1 ZINC000685950327 538894053 /nfs/dbraw/zinc/89/40/53/538894053.db2.gz NOOHSJJXAXLEJF-UNXYVOJBSA-N 0 0 221.300 1.585 10 30 BDEERN C=Cn1cc(CN[C@H]2CCC[C@@H]2C#N)cn1 ZINC000232572818 357671977 /nfs/dbraw/zinc/67/19/77/357671977.db2.gz NFAVPLSBKFOOQJ-NEPJUHHUSA-N 0 0 216.288 1.765 10 30 BDEERN N#CCCCN1CCCC[C@@H]1c1nc[nH]n1 ZINC000121818332 134235802 /nfs/dbraw/zinc/23/58/02/134235802.db2.gz GUHYKBLUUDSJHT-SNVBAGLBSA-N 0 0 219.292 1.635 10 30 BDEERN N#CC1(C(=O)N[C@H]2CCC[C@@H](O)C2)CCC1 ZINC000610484091 357952025 /nfs/dbraw/zinc/95/20/25/357952025.db2.gz VOTLOJPCOXFCLS-VHSXEESVSA-N 0 0 222.288 1.100 10 30 BDEERN N#Cc1cccnc1N1CCC[C@@H]1CCCO ZINC000052761634 358229776 /nfs/dbraw/zinc/22/97/76/358229776.db2.gz QRRHLFUEUJFVMB-GFCCVEGCSA-N 0 0 231.299 1.695 10 30 BDEERN C=CC[C@H](Cc1ccc(OC)c(OC)c1)C(N)=O ZINC000584595976 358254132 /nfs/dbraw/zinc/25/41/32/358254132.db2.gz ONBVUGKDSVSXSV-LLVKDONJSA-N 0 0 249.310 1.924 10 30 BDEERN O=C(C#Cc1cccnc1)c1cccnc1 ZINC000584615311 358279999 /nfs/dbraw/zinc/27/99/99/358279999.db2.gz YWTISQYZNQNJLO-UHFFFAOYSA-N 0 0 208.220 1.711 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1C[C@H](CC=O)C1 ZINC000584601189 358258125 /nfs/dbraw/zinc/25/81/25/358258125.db2.gz VGPJTIFKZYJWDP-KYZUINATSA-N 0 0 213.277 1.879 10 30 BDEERN C=C(Cn1cccc1C=O)C(=O)OCC ZINC000584603222 358261519 /nfs/dbraw/zinc/26/15/19/358261519.db2.gz YUQMXFYULFMXJL-UHFFFAOYSA-N 0 0 207.229 1.420 10 30 BDEERN C#C[C@](OC(C)=O)(C(C)C)C1(C#N)CC1 ZINC000584603429 358261866 /nfs/dbraw/zinc/26/18/66/358261866.db2.gz VYNLYSNBGAEHKX-LBPRGKRZSA-N 0 0 205.257 1.881 10 30 BDEERN C#C[C@@](OC(C)=O)(C(C)C)C1(C#N)CC1 ZINC000584603428 358262046 /nfs/dbraw/zinc/26/20/46/358262046.db2.gz VYNLYSNBGAEHKX-GFCCVEGCSA-N 0 0 205.257 1.881 10 30 BDEERN CCCN(c1ccccc1C#N)S(C)(=O)=O ZINC000584605547 358264547 /nfs/dbraw/zinc/26/45/47/358264547.db2.gz YOGKFZROPWNNAX-UHFFFAOYSA-N 0 0 238.312 1.734 10 30 BDEERN COC(=O)C(=O)C(=O)/C=C/c1ccccc1 ZINC000584606334 358265527 /nfs/dbraw/zinc/26/55/27/358265527.db2.gz QQZRLELIFBUHFB-BQYQJAHWSA-N 0 0 218.208 1.011 10 30 BDEERN C=CCC1=CC=C(Br)[C@H](O)[C@@H]1O ZINC000584607337 358267836 /nfs/dbraw/zinc/26/78/36/358267836.db2.gz VKQDVINTUFPIND-BDAKNGLRSA-N 0 0 231.089 1.503 10 30 BDEERN C=C(C)[C@H](CC=O)CC[C@@](C)(O)OC ZINC000584608989 358269810 /nfs/dbraw/zinc/26/98/10/358269810.db2.gz PVBXGSRZHWEOGC-QWRGUYRKSA-N 0 0 200.278 1.903 10 30 BDEERN COC(=O)/C=C/C#Cc1ccc(F)cc1 ZINC000584610132 358272389 /nfs/dbraw/zinc/27/23/89/358272389.db2.gz KOJKUUDBMLZVPV-HWKANZROSA-N 0 0 204.200 1.906 10 30 BDEERN CC(=O)C(=C(C)N)c1ccc([N+](=O)[O-])cc1 ZINC000584611102 358274922 /nfs/dbraw/zinc/27/49/22/358274922.db2.gz GPKDPGHAGPHLIG-YRNVUSSQSA-N 0 0 220.228 1.874 10 30 BDEERN C#C[C@H](CCC)S(=O)(=O)c1ccccn1 ZINC000584622360 358290207 /nfs/dbraw/zinc/29/02/07/358290207.db2.gz OBFAANFIGTXIQG-SNVBAGLBSA-N 0 0 223.297 1.657 10 30 BDEERN CCC[C@H](C=O)N1C(=O)c2ccccc2C1=O ZINC000584625413 358294463 /nfs/dbraw/zinc/29/44/63/358294463.db2.gz CETPTGDFOZLXHR-SECBINFHSA-N 0 0 231.251 1.650 10 30 BDEERN CCOC(=O)C(C=O)Oc1ccc(C#N)cc1 ZINC000584627537 358297507 /nfs/dbraw/zinc/29/75/07/358297507.db2.gz IWKTVYHNEJUQDA-FLIBITNWSA-N 0 0 233.223 1.900 10 30 BDEERN CC[C@@H]1CSC(=C(C(C)=O)C(C)=O)O1 ZINC000584629806 358298981 /nfs/dbraw/zinc/29/89/81/358298981.db2.gz WJPBBSYMHVISBP-MRVPVSSYSA-N 0 0 214.286 1.918 10 30 BDEERN CCOC(=O)/C=C(\C)[C@H](O)C#C[Si](C)(C)C ZINC000584658186 358310093 /nfs/dbraw/zinc/31/00/93/358310093.db2.gz PWDYSRRBJABXCL-PBQZMEPESA-N 0 0 240.375 1.738 10 30 BDEERN Nc1n[nH]c2cccc(C#Cc3cccc(N)c3)c12 ZINC000584617640 358282809 /nfs/dbraw/zinc/28/28/09/358282809.db2.gz DMXOPBXNFIVONE-UHFFFAOYSA-N 0 0 248.289 1.957 10 30 BDEERN CN(C#CC1=CCCCC1)S(C)(=O)=O ZINC000584643776 358329503 /nfs/dbraw/zinc/32/95/03/358329503.db2.gz MYJRKQMAVMODHJ-UHFFFAOYSA-N 0 0 213.302 1.339 10 30 BDEERN Cc1ncc([C@@]2(C#N)CCCOC2)cn1 ZINC000584647086 358331680 /nfs/dbraw/zinc/33/16/80/358331680.db2.gz GHFVGZVKSGZCNJ-LLVKDONJSA-N 0 0 203.245 1.357 10 30 BDEERN COc1ccn([C@H](C)C2CC2)c(=O)c1C#N ZINC000584633378 358317080 /nfs/dbraw/zinc/31/70/80/358317080.db2.gz IUZCUEVWNSTXLH-MRVPVSSYSA-N 0 0 218.256 1.700 10 30 BDEERN CC[C@]1(C#N)CCN(c2ccnc(N)c2)C1=O ZINC000584633952 358317884 /nfs/dbraw/zinc/31/78/84/358317884.db2.gz SUUVFPKZFLMNMB-GFCCVEGCSA-N 0 0 230.271 1.151 10 30 BDEERN C/N=C1/NC(=O)[C@@H](c2ccccc2O)S1 ZINC000584637123 358322285 /nfs/dbraw/zinc/32/22/85/358322285.db2.gz XSYRMFPJRAZLHQ-MRVPVSSYSA-N 0 0 222.269 1.282 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@@H](C)[C@H]1C ZINC000300225773 358569578 /nfs/dbraw/zinc/56/95/78/358569578.db2.gz OGRFVIRICAHKLA-CSMHCCOUSA-N 0 0 219.375 1.657 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CC[C@@H](C)CC1 ZINC000300225385 358569794 /nfs/dbraw/zinc/56/97/94/358569794.db2.gz JYRZZNPCYAEALA-IWSPIJDZSA-N 0 0 201.335 2.000 10 30 BDEERN N#Cc1cnc(N2C[C@H]3CCC[C@H]32)cn1 ZINC000547790238 325398522 /nfs/dbraw/zinc/39/85/22/325398522.db2.gz BROLENBOJOJWHI-PSASIEDQSA-N 0 0 200.245 1.337 10 30 BDEERN C[C@H](CC#N)NC(=O)c1ncncc1Cl ZINC000175945546 134288760 /nfs/dbraw/zinc/28/87/60/134288760.db2.gz GWRFIUYJPIVEQC-ZCFIWIBFSA-N 0 0 224.651 1.162 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc(F)cn1 ZINC000131545996 358680509 /nfs/dbraw/zinc/68/05/09/358680509.db2.gz CULIRHMJBPXCSQ-SCZZXKLOSA-N 0 0 233.246 1.643 10 30 BDEERN N#CCSCC(=O)N[C@@H]1COc2ccccc21 ZINC000058729581 358913954 /nfs/dbraw/zinc/91/39/54/358913954.db2.gz ZCLXKHNZSWTKLH-SNVBAGLBSA-N 0 0 248.307 1.493 10 30 BDEERN CCCC[C@H]1O[C@@H](OC(C)=O)C=CC1=O ZINC000079594517 358887941 /nfs/dbraw/zinc/88/79/41/358887941.db2.gz BOHBUQCFLFIXDJ-GHMZBOCLSA-N 0 0 212.245 1.590 10 30 BDEERN C#C[C@H](N)c1ccc(Br)o1 ZINC000130227670 358967057 /nfs/dbraw/zinc/96/70/57/358967057.db2.gz LFWYXVFDAYXTOU-YFKPBYRVSA-N 0 0 200.035 1.675 10 30 BDEERN C[C@H]1CCCC[C@@H]1COS(C)(=O)=O ZINC000306165513 358974111 /nfs/dbraw/zinc/97/41/11/358974111.db2.gz VLLWZHMDKPWCPW-DTWKUNHWSA-N 0 0 206.307 1.789 10 30 BDEERN C[C@@H]1CC[C@H]1Nc1snc(N)c1C#N ZINC000306190335 359004569 /nfs/dbraw/zinc/00/45/69/359004569.db2.gz GMCWNVUDKBNGFJ-IYSWYEEDSA-N 0 0 208.290 1.807 10 30 BDEERN N#Cc1ccc(N2C[C@H]3CCC[C@H]32)nn1 ZINC000611241525 359232839 /nfs/dbraw/zinc/23/28/39/359232839.db2.gz TXQRLJAKSMTRHL-PSASIEDQSA-N 0 0 200.245 1.337 10 30 BDEERN C#CCNC(=O)[C@@H](C)N1CCC[C@H]1c1ccco1 ZINC000247560777 359234058 /nfs/dbraw/zinc/23/40/58/359234058.db2.gz UTXLWMOFRIDVLF-NEPJUHHUSA-N 0 0 246.310 1.554 10 30 BDEERN N#Cc1ccc(ON)c(C(F)(F)F)c1 ZINC000306238141 359400067 /nfs/dbraw/zinc/40/00/67/359400067.db2.gz QYLZVPKRWXQYNV-UHFFFAOYSA-N 0 0 202.135 1.830 10 30 BDEERN CN[C@@]1(C#N)C[C@H](C)N(Cc2ccccc2)C1 ZINC000306252179 359460056 /nfs/dbraw/zinc/46/00/56/359460056.db2.gz GSDOOPBOMKYDRA-GXTWGEPZSA-N 0 0 229.327 1.763 10 30 BDEERN CN(C(=O)C#CBr)c1ccccn1 ZINC000306276382 359506974 /nfs/dbraw/zinc/50/69/74/359506974.db2.gz DXAFEUCQWHJMES-UHFFFAOYSA-N 0 0 239.072 1.400 10 30 BDEERN O=C[C@@]1([C@H]2CCCOC2)CCCS1 ZINC000306282160 359512931 /nfs/dbraw/zinc/51/29/31/359512931.db2.gz YSQIPLNWKZFSDF-VHSXEESVSA-N 0 0 200.303 1.878 10 30 BDEERN Cc1nn(-c2cccc(F)c2F)c(N)c1C#N ZINC000604941594 359483876 /nfs/dbraw/zinc/48/38/76/359483876.db2.gz RHVMSEJDSQHZBH-UHFFFAOYSA-N 0 0 234.209 1.913 10 30 BDEERN O=C[C@H](O)Cc1cccc(Cl)c1F ZINC000228253789 359589977 /nfs/dbraw/zinc/58/99/77/359589977.db2.gz GJZVDMJVRZBHEK-SSDOTTSWSA-N 0 0 202.612 1.581 10 30 BDEERN C[C@H](CO)Oc1ccc(C#N)cc1Cl ZINC000306325490 359608720 /nfs/dbraw/zinc/60/87/20/359608720.db2.gz WNPXATROXJAWBJ-SSDOTTSWSA-N 0 0 211.648 1.971 10 30 BDEERN N#Cc1sc(N[C@@H]2C[C@H]2CO)nc1Cl ZINC000306337126 359637273 /nfs/dbraw/zinc/63/72/73/359637273.db2.gz TZBKMKUBRZRJJF-CRCLSJGQSA-N 0 0 229.692 1.461 10 30 BDEERN CO[C@H]1CC[C@@H](NC(=O)C#CBr)C1 ZINC000306358998 359685392 /nfs/dbraw/zinc/68/53/92/359685392.db2.gz AXWHJIHLVBHSQU-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)cc1C(N)=O ZINC000396107642 359806904 /nfs/dbraw/zinc/80/69/04/359806904.db2.gz XFSXHIMBDVJTPR-UHFFFAOYSA-N 0 0 230.145 1.556 10 30 BDEERN N#Cc1cccc(NCC2OCCO2)c1 ZINC000306440393 359950606 /nfs/dbraw/zinc/95/06/06/359950606.db2.gz NPTOHPVMILOKGU-UHFFFAOYSA-N 0 0 204.229 1.343 10 30 BDEERN O=C(C#CBr)NC[C@@H]1CCCS1 ZINC000306446247 360009777 /nfs/dbraw/zinc/00/97/77/360009777.db2.gz AINYRDPFRZSJPO-ZETCQYMHSA-N 0 0 248.145 1.354 10 30 BDEERN C[C@H](NC(=O)C#CBr)C(C)(C)C ZINC000306453694 360039082 /nfs/dbraw/zinc/03/90/82/360039082.db2.gz YFAHGXQVRNESEU-ZETCQYMHSA-N 0 0 232.121 1.893 10 30 BDEERN CC[C@H](C)NC(=O)C#CBr ZINC000306462393 360074034 /nfs/dbraw/zinc/07/40/34/360074034.db2.gz GCYGPVOSHKZXSE-LURJTMIESA-N 0 0 204.067 1.257 10 30 BDEERN N#Cc1snc(Cl)c1NCCO ZINC000306466199 360079927 /nfs/dbraw/zinc/07/99/27/360079927.db2.gz JEJFIWPWNRHJAP-UHFFFAOYSA-N 0 0 203.654 1.072 10 30 BDEERN O=C[C@@]1(Cc2cccs2)CCS(=O)(=O)C1 ZINC000306467562 360081066 /nfs/dbraw/zinc/08/10/66/360081066.db2.gz MGSFXXMPOMDUFS-JTQLQIEISA-N 0 0 244.337 1.294 10 30 BDEERN Cc1ccc(O)c(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000091995383 360144749 /nfs/dbraw/zinc/14/47/49/360144749.db2.gz FHFDLDVFAFVLHH-GHMZBOCLSA-N 0 0 231.299 1.878 10 30 BDEERN N/N=C/c1cc(O)cc(Br)c1O ZINC000306490257 360198079 /nfs/dbraw/zinc/19/80/79/360198079.db2.gz YQZXEADSQSPHRJ-XCVCLJGOSA-N 0 0 231.049 1.153 10 30 BDEERN C[C@@H](C#N)NC(=O)c1cnccc1Cl ZINC000231408214 360181767 /nfs/dbraw/zinc/18/17/67/360181767.db2.gz NXNFLLRCUKEASF-LURJTMIESA-N 0 0 209.636 1.377 10 30 BDEERN N#Cc1cnn(Cc2ccc(C=O)o2)c1 ZINC000306517115 360341599 /nfs/dbraw/zinc/34/15/99/360341599.db2.gz ACIRSTPUYYQBIU-UHFFFAOYSA-N 0 0 201.185 1.209 10 30 BDEERN CN/N=C/c1c(Cl)nc2sccn12 ZINC000306506102 360308073 /nfs/dbraw/zinc/30/80/73/360308073.db2.gz VCKGZLCJHJPBAV-ONNFQVAWSA-N 0 0 214.681 1.603 10 30 BDEERN C[C@H](S)C(=O)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000306522340 360362736 /nfs/dbraw/zinc/36/27/36/360362736.db2.gz LNYXENXRLMBFDO-LPEHRKFASA-N 0 0 213.346 1.953 10 30 BDEERN CN(O)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000306561043 360437841 /nfs/dbraw/zinc/43/78/41/360437841.db2.gz BMPHCHQFNNJZAA-UHFFFAOYSA-N 0 0 230.607 1.709 10 30 BDEERN N#CCNCc1coc(Br)c1 ZINC000306541683 360412857 /nfs/dbraw/zinc/41/28/57/360412857.db2.gz UBEWUHUSOZADAC-UHFFFAOYSA-N 0 0 215.050 1.655 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CS[C@H](C)C1 ZINC000306587189 360493300 /nfs/dbraw/zinc/49/33/00/360493300.db2.gz RZENNPAHQVFLIV-VQVTYTSYSA-N 0 0 205.348 1.315 10 30 BDEERN C[S@](=O)CC[C@@]1(C#N)CCCCC1=O ZINC000306575884 360464706 /nfs/dbraw/zinc/46/47/06/360464706.db2.gz JZJDSWGVSSQFLF-YGRLFVJLSA-N 0 0 213.302 1.408 10 30 BDEERN CS(=O)(=O)O[C@H]1COCc2ccccc21 ZINC000226018265 360524211 /nfs/dbraw/zinc/52/42/11/360524211.db2.gz SSFHWACWDUWQQU-JTQLQIEISA-N 0 0 228.269 1.234 10 30 BDEERN CC#CC[C@@H](NN)[C@H]1CCC(F)(F)C1 ZINC000300785734 360502011 /nfs/dbraw/zinc/50/20/11/360502011.db2.gz WIRNGXMUJQFREY-DTWKUNHWSA-N 0 0 202.248 1.667 10 30 BDEERN COc1cc(Br)c(/C=N/O)cc1O ZINC000138238306 360539978 /nfs/dbraw/zinc/53/99/78/360539978.db2.gz NYBAANOERAFJHK-ONNFQVAWSA-N 0 0 246.060 1.971 10 30 BDEERN NC(=S)N/N=C/c1ccc2ncccc2c1 ZINC000038801447 181317059 /nfs/dbraw/zinc/31/70/59/181317059.db2.gz PPPXDGCBKXKTIO-VGOFMYFVSA-N 0 0 230.296 1.402 10 30 BDEERN N#Cc1c(N)cncc1OC(F)(F)F ZINC000238606480 361162596 /nfs/dbraw/zinc/16/25/96/361162596.db2.gz XAAWQIJDQPFCNX-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)cc1N ZINC000238705697 361364413 /nfs/dbraw/zinc/36/44/13/361364413.db2.gz RODCAIYPURNUHV-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN CC(=NNC(N)=S)c1csc(C)c1 ZINC000381382413 361382688 /nfs/dbraw/zinc/38/26/88/361382688.db2.gz PQLJYCBMCPLMKU-UHFFFAOYSA-N 0 0 213.331 1.614 10 30 BDEERN N#Cc1ccc(NC(N)=S)cc1Cl ZINC000037393388 363954640 /nfs/dbraw/zinc/95/46/40/363954640.db2.gz RXBUMWNFEIOQBO-UHFFFAOYSA-N 0 0 211.677 1.867 10 30 BDEERN CC[C@]1([C@H]2CCOC2)O[C@]1(C)C(=O)OC ZINC000308795641 541327597 /nfs/dbraw/zinc/32/75/97/541327597.db2.gz KDGQDMABSNTVAW-JMJZKYOTSA-N 0 0 214.261 1.134 10 30 BDEERN N#Cc1nccn1Cc1ccc(C=O)o1 ZINC000161303796 364267265 /nfs/dbraw/zinc/26/72/65/364267265.db2.gz AUYLRIVXNGGGFN-UHFFFAOYSA-N 0 0 201.185 1.209 10 30 BDEERN N#Cc1cnc2cc(Br)ccn12 ZINC000260397726 541401290 /nfs/dbraw/zinc/40/12/90/541401290.db2.gz QITPSPXPANBKTK-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN C=C(C)COCCNC(=O)OC(C)C ZINC000168656685 364979983 /nfs/dbraw/zinc/97/99/83/364979983.db2.gz BWNKIOZELHGQPK-UHFFFAOYSA-N 0 0 201.266 1.714 10 30 BDEERN C#C[C@@]1(O)CCN(c2ccc(C=O)s2)C1 ZINC000675063971 541465612 /nfs/dbraw/zinc/46/56/12/541465612.db2.gz BLBRPBUTRHOJGJ-LLVKDONJSA-N 0 0 221.281 1.135 10 30 BDEERN C=C1CN(c2nc(OC)sc2C=O)C1 ZINC000675064830 541466817 /nfs/dbraw/zinc/46/68/17/541466817.db2.gz UUQWMRSKZMBRRH-UHFFFAOYSA-N 0 0 210.258 1.340 10 30 BDEERN O/N=C1\NCC[C@H]1Cc1ccc(Cl)nc1 ZINC000048523311 368377519 /nfs/dbraw/zinc/37/75/19/368377519.db2.gz ISIQPBUUWZYTKI-QMMMGPOBSA-N 0 0 225.679 1.675 10 30 BDEERN COC(=O)c1ccccc1C(=O)CCC=O ZINC000231431806 368417789 /nfs/dbraw/zinc/41/77/89/368417789.db2.gz LDKFJXPZMNCQLO-UHFFFAOYSA-N 0 0 220.224 1.635 10 30 BDEERN C=C[C@]1(O)CCOc2cc(OC)ccc21 ZINC000039039625 368409119 /nfs/dbraw/zinc/40/91/19/368409119.db2.gz DJZCYPSDKLGYHN-LBPRGKRZSA-N 0 0 206.241 1.851 10 30 BDEERN COc1ccc(C(=O)/C=N/N2CCCC2)cc1 ZINC000002013406 368734957 /nfs/dbraw/zinc/73/49/57/368734957.db2.gz KPCCWMVIFFIQGS-GXDHUFHOSA-N 0 0 232.283 1.960 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1ccon1 ZINC000259762410 370941346 /nfs/dbraw/zinc/94/13/46/370941346.db2.gz HKBFJXSPMUJCQJ-DTWKUNHWSA-N 0 0 219.244 1.487 10 30 BDEERN O=C[C@H]1CCCCN1Cc1ccccn1 ZINC000054237896 369061170 /nfs/dbraw/zinc/06/11/70/369061170.db2.gz WIUYOVQCLSVGBB-GFCCVEGCSA-N 0 0 204.273 1.635 10 30 BDEERN COC(=O)[C@H](C)N[C@H]1CCCC[C@@H]1C#N ZINC000054826751 369100332 /nfs/dbraw/zinc/10/03/32/369100332.db2.gz BULWYPDPSYSJJA-AEJSXWLSSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@@H]1C[C@H](O)CCN1c1cccc(C#N)n1 ZINC000601213993 369605196 /nfs/dbraw/zinc/60/51/96/369605196.db2.gz OWGNYKSNEYZEQD-MWLCHTKSSA-N 0 0 217.272 1.303 10 30 BDEERN C[C@H](N[C@@H]1CCCC[C@H]1C#N)C(=O)N(C)C ZINC000251026514 369641702 /nfs/dbraw/zinc/64/17/02/369641702.db2.gz HEKKBTWSMGLIAC-GARJFASQSA-N 0 0 223.320 1.135 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000251253120 369750468 /nfs/dbraw/zinc/75/04/68/369750468.db2.gz WOBKDSNXALJKPR-OPRDCNLKSA-N 0 0 210.277 1.220 10 30 BDEERN COC(=O)c1ccc(C#N)c(Br)n1 ZINC000307044733 369994244 /nfs/dbraw/zinc/99/42/44/369994244.db2.gz YBCXKIGHIQITKU-UHFFFAOYSA-N 0 0 241.044 1.502 10 30 BDEERN CCc1nc(C#N)cc(N[C@@](C)(CC)CCO)n1 ZINC000308385522 370134356 /nfs/dbraw/zinc/13/43/56/370134356.db2.gz UDBBPOZYRFMOKU-ZDUSSCGKSA-N 0 0 248.330 1.874 10 30 BDEERN N#C[C@H](c1cncs1)N1CCOCC1 ZINC000161577767 370439283 /nfs/dbraw/zinc/43/92/83/370439283.db2.gz FEAXILSZKGDXSF-MRVPVSSYSA-N 0 0 209.274 1.040 10 30 BDEERN O=C(Nc1ncnc2[nH]cnc21)C(F)(F)F ZINC000028628232 371625453 /nfs/dbraw/zinc/62/54/53/371625453.db2.gz AKNFGGUYIWQHAN-UHFFFAOYSA-N 0 0 231.137 1.503 10 30 BDEERN C[C@H](CO)Sc1ccc(C#N)c(N)c1 ZINC000162346271 371662626 /nfs/dbraw/zinc/66/26/26/371662626.db2.gz YAGIKSNFVDXGLJ-SSDOTTSWSA-N 0 0 208.286 1.613 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)Nc1n[nH]cc1C#N ZINC000226583978 371701689 /nfs/dbraw/zinc/70/16/89/371701689.db2.gz XRBMCLVZCHOCKB-IONNQARKSA-N 0 0 218.260 1.656 10 30 BDEERN C#CC[C@H](N)C(=O)c1ccc(C)c(C)c1 ZINC000226828310 371749365 /nfs/dbraw/zinc/74/93/65/371749365.db2.gz WNJRATSCFZUGGF-LBPRGKRZSA-N 0 0 201.269 1.837 10 30 BDEERN CCN1CCO[C@@H](CNc2cnccc2C#N)C1 ZINC000162932488 371890673 /nfs/dbraw/zinc/89/06/73/371890673.db2.gz FRNXWNOYJFJTMY-LBPRGKRZSA-N 0 0 246.314 1.086 10 30 BDEERN C=C(C[N@@H+]1CC[C@@H]2CCCC[C@H]21)C(=O)[O-] ZINC000227992645 371969284 /nfs/dbraw/zinc/96/92/84/371969284.db2.gz JRWDCKTXNJMERL-WDEREUQCSA-N 0 0 209.289 1.892 10 30 BDEERN O=[S@@](C[C@H]1CO1)c1cc(F)ccc1F ZINC000228457574 372030666 /nfs/dbraw/zinc/03/06/66/372030666.db2.gz VFXGKBVKYYFWDJ-UOWDBTKRSA-N 0 0 218.224 1.471 10 30 BDEERN N#Cc1nc(I)ccc1F ZINC000306619124 372047419 /nfs/dbraw/zinc/04/74/19/372047419.db2.gz UKHJJKCCYZGYRK-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN C#C[C@@H](NC)c1ncccc1Br ZINC000133234340 372011251 /nfs/dbraw/zinc/01/12/51/372011251.db2.gz MKELXWXZXJEFFP-MRVPVSSYSA-N 0 0 225.089 1.738 10 30 BDEERN C=C(Br)CNC(=O)Nc1cocn1 ZINC000306952210 372080593 /nfs/dbraw/zinc/08/05/93/372080593.db2.gz GZYSDZBXYJMYEK-UHFFFAOYSA-N 0 0 246.064 1.705 10 30 BDEERN CCN(CC)C(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000228807341 372083749 /nfs/dbraw/zinc/08/37/49/372083749.db2.gz OEEAANNGXKXWOD-RYUDHWBXSA-N 0 0 237.347 1.527 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CCSCC1 ZINC000232749724 372158317 /nfs/dbraw/zinc/15/83/17/372158317.db2.gz SNIFRVQMYIPFIF-MRVPVSSYSA-N 0 0 219.375 1.516 10 30 BDEERN N#Cc1ccc(NC(=O)C(F)(F)F)c(N)c1 ZINC000229559393 372163897 /nfs/dbraw/zinc/16/38/97/372163897.db2.gz UVJKZALBULYIRG-UHFFFAOYSA-N 0 0 229.161 1.641 10 30 BDEERN O=C(CSc1nc2ccccc2s1)NO ZINC000001058754 182010883 /nfs/dbraw/zinc/01/08/83/182010883.db2.gz GMUOMQDTFYMEGW-UHFFFAOYSA-N 0 0 240.309 1.894 10 30 BDEERN N/C(COc1ccc(F)c(Cl)c1)=N\O ZINC000070168504 374125320 /nfs/dbraw/zinc/12/53/20/374125320.db2.gz AVZZLVHFJMNJRL-UHFFFAOYSA-N 0 0 218.615 1.604 10 30 BDEERN N[NH+]=C(N)c1ccc(F)cc1Br ZINC000042038585 374240275 /nfs/dbraw/zinc/24/02/75/374240275.db2.gz FPTDFHVXQKVBQE-UHFFFAOYSA-N 0 0 232.056 1.167 10 30 BDEERN O=CCc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000042689499 374281365 /nfs/dbraw/zinc/28/13/65/374281365.db2.gz VHPGCUJAFYIBJP-UHFFFAOYSA-N 0 0 244.590 1.898 10 30 BDEERN COc1cccc(C(=O)N[C@H](C)C#N)c1[N+](=O)[O-] ZINC000194774368 206110547 /nfs/dbraw/zinc/11/05/47/206110547.db2.gz NVKUVVZNLWSUJI-SSDOTTSWSA-N 0 0 249.226 1.245 10 30 BDEERN O=C[C@H]1NCCc2c(F)c(Cl)ccc21 ZINC000075708177 182857808 /nfs/dbraw/zinc/85/78/08/182857808.db2.gz XQZOEVWMWQPXQR-SECBINFHSA-N 0 0 213.639 1.865 10 30 BDEERN OC[C@H](O)CSCC#Cc1ccccc1 ZINC000086660387 183144066 /nfs/dbraw/zinc/14/40/66/183144066.db2.gz ORTLHHOXKAATGX-LBPRGKRZSA-N 0 0 222.309 1.125 10 30 BDEERN CCCN(CC(=O)NC)c1ccccc1C#N ZINC000042406436 169096322 /nfs/dbraw/zinc/09/63/22/169096322.db2.gz FLIZEKAIXUGHMZ-UHFFFAOYSA-N 0 0 231.299 1.521 10 30 BDEERN CCCNC(=O)CN(C)[C@H]1CCCC[C@@H]1C#N ZINC000042518238 169219827 /nfs/dbraw/zinc/21/98/27/169219827.db2.gz BKBOPZXYAILWJF-NEPJUHHUSA-N 0 0 237.347 1.527 10 30 BDEERN CCCNC(=O)[C@@H](C)Nc1ccc(C#N)cc1N ZINC000049194443 169241934 /nfs/dbraw/zinc/24/19/34/169241934.db2.gz HJIIGONRRAOABC-SECBINFHSA-N 0 0 246.314 1.467 10 30 BDEERN CCCN[C@H](C#N)Cn1ncc2ccccc21 ZINC000050527918 169284216 /nfs/dbraw/zinc/28/42/16/169284216.db2.gz FNEONIQAIFVSPB-GFCCVEGCSA-N 0 0 228.299 1.928 10 30 BDEERN CCCOC(=O)N1CCC=C(/C=N/OC)C1 ZINC000038817603 169298306 /nfs/dbraw/zinc/29/83/06/169298306.db2.gz VBWJQIXGJVLLIU-XYOKQWHBSA-N 0 0 226.276 1.797 10 30 BDEERN CCCS(=O)(=O)c1ccccc1CC#N ZINC000063046465 169334672 /nfs/dbraw/zinc/33/46/72/169334672.db2.gz XPFIIXOZLGCYGT-UHFFFAOYSA-N 0 0 223.297 1.936 10 30 BDEERN CCOC[C@H]1CC(F)(F)CN1C(=O)CC#N ZINC000409434815 383839439 /nfs/dbraw/zinc/83/94/39/383839439.db2.gz QSLSRWBTRWQJAX-MRVPVSSYSA-N 0 0 232.230 1.173 10 30 BDEERN COc1cc(Br)cnc1CC#N ZINC000059099968 383847247 /nfs/dbraw/zinc/84/72/47/383847247.db2.gz FSQMBWKKDJTMKQ-UHFFFAOYSA-N 0 0 227.061 1.919 10 30 BDEERN N#CCCNC(=O)OCc1ccccc1 ZINC000001615781 383913311 /nfs/dbraw/zinc/91/33/11/383913311.db2.gz KTPATXCSHZCTMY-UHFFFAOYSA-N 0 0 204.229 1.826 10 30 BDEERN CCc1c2c(ccc1[C@H]1CO1)C(=O)OC2 ZINC000113484371 383988409 /nfs/dbraw/zinc/98/84/09/383988409.db2.gz POVBNDNIXUIFBV-LLVKDONJSA-N 0 0 204.225 1.991 10 30 BDEERN CC(=O)/C(=C/N(C)C)c1ccn2ccnc2c1 ZINC000089201463 383943649 /nfs/dbraw/zinc/94/36/49/383943649.db2.gz BTKPVBLUBYIKCZ-XFXZXTDPSA-N 0 0 229.283 1.826 10 30 BDEERN C[C@@H](NC(=O)c1ccc(C#N)o1)[C@H]1CCCO1 ZINC000335071740 384018859 /nfs/dbraw/zinc/01/88/59/384018859.db2.gz UGOUDBDUWNPJHV-PSASIEDQSA-N 0 0 234.255 1.449 10 30 BDEERN F[C@@H](C(F)(F)F)C(F)(F)COC[C@H]1CO1 ZINC000038171683 384077941 /nfs/dbraw/zinc/07/79/41/384077941.db2.gz OHNPHEFKAOEHSF-CRCLSJGQSA-N 0 0 238.127 1.938 10 30 BDEERN CO[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000091251949 384109920 /nfs/dbraw/zinc/10/99/20/384109920.db2.gz CXOBIGBNBLZQJA-REOHCLBHSA-N 0 0 230.079 1.784 10 30 BDEERN Cc1ccc2c(n1)CC/C(=C\N(C)C)C2=O ZINC000072416426 384116767 /nfs/dbraw/zinc/11/67/67/384116767.db2.gz QOJZZANOGRYHJS-CSKARUKUSA-N 0 0 216.284 1.964 10 30 BDEERN N#CCSc1nc2cc(N)ccc2[nH]1 ZINC000042142074 384204381 /nfs/dbraw/zinc/20/43/81/384204381.db2.gz FYSLLUKSPHURSG-UHFFFAOYSA-N 0 0 204.258 1.761 10 30 BDEERN C[C@H]1C[C@H](O)CN(c2ccc(C#N)cc2F)C1 ZINC000335240922 384261081 /nfs/dbraw/zinc/26/10/81/384261081.db2.gz YEUCDPCYPWAGKU-ONGXEEELSA-N 0 0 234.274 1.904 10 30 BDEERN CC(C)[C@@H]1C[C@@H](Nc2nccc(C#N)n2)CCO1 ZINC000295104961 384313928 /nfs/dbraw/zinc/31/39/28/384313928.db2.gz URFHTYOVICHRJU-JQWIXIFHSA-N 0 0 246.314 1.964 10 30 BDEERN C[C@@H](O)CN(CC#N)C(=O)OC(C)(C)C ZINC000095348201 384372803 /nfs/dbraw/zinc/37/28/03/384372803.db2.gz PEWOHDZJAIBOPH-MRVPVSSYSA-N 0 0 214.265 1.128 10 30 BDEERN C[C@H](CC1CC1)NC(=O)C1(C#N)CCC1 ZINC000083795405 384333346 /nfs/dbraw/zinc/33/33/46/384333346.db2.gz DYGNOZVZXNMBKO-SECBINFHSA-N 0 0 206.289 1.985 10 30 BDEERN CC(C)(C)OC(=O)Nc1cnc(CC#N)cn1 ZINC000095761132 384392672 /nfs/dbraw/zinc/39/26/72/384392672.db2.gz ZDDSCAIKJOTQES-UHFFFAOYSA-N 0 0 234.259 1.890 10 30 BDEERN C#C[C@H](C)Oc1nc(Cl)nnc1Cl ZINC000235534902 384432032 /nfs/dbraw/zinc/43/20/32/384432032.db2.gz AJMNJSNXCYIQOH-BYPYZUCNSA-N 0 0 218.043 1.579 10 30 BDEERN CC(C)C(=O)N[C@H]1CCCN(CCC#N)C1 ZINC000101554072 384443389 /nfs/dbraw/zinc/44/33/89/384443389.db2.gz VGYOPRJTIWQJFG-NSHDSACASA-N 0 0 223.320 1.137 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@H]32)nc1 ZINC000523402071 259651716 /nfs/dbraw/zinc/65/17/16/259651716.db2.gz DFCUFNOUKNNRBW-ZYHUDNBSSA-N 0 0 227.267 1.578 10 30 BDEERN C#Cc1cc(Cl)ccc1OCC(=O)OC ZINC000147934797 384538071 /nfs/dbraw/zinc/53/80/71/384538071.db2.gz GYHLSRVDAFSVFV-UHFFFAOYSA-N 0 0 224.643 1.873 10 30 BDEERN CCc1nnc([C@H](C)N2CCC(C#N)CC2)o1 ZINC000111209679 384575655 /nfs/dbraw/zinc/57/56/55/384575655.db2.gz GZUULEWLGHHLGP-VIFPVBQESA-N 0 0 234.303 1.929 10 30 BDEERN Cc1ccc(O)c([C@H]2COC[C@@H]3O[C@@]32C)c1 ZINC000097957520 384579367 /nfs/dbraw/zinc/57/93/67/384579367.db2.gz YVRRCVDIHIGGJV-KGYLQXTDSA-N 0 0 220.268 1.972 10 30 BDEERN C[C@H]1OCC[C@H]1Sc1nccc(C#N)n1 ZINC000235675546 384585615 /nfs/dbraw/zinc/58/56/15/384585615.db2.gz IYQSPRMKAUPTDE-VXNVDRBHSA-N 0 0 221.285 1.618 10 30 BDEERN COC(=O)C(C=CC(=O)C(F)(F)F)=C(C)N ZINC000100274050 384631851 /nfs/dbraw/zinc/63/18/51/384631851.db2.gz CAPMVVIFURWOMI-OUPQRBNQSA-N 0 0 237.177 1.080 10 30 BDEERN C=CCOCS(=O)(=O)c1ccccc1 ZINC000034728778 384668025 /nfs/dbraw/zinc/66/80/25/384668025.db2.gz DPNSURFUJKTMEU-UHFFFAOYSA-N 0 0 212.270 1.620 10 30 BDEERN C[C@H]1CN(c2ccc(C#N)cn2)CCS1 ZINC000135471350 384725669 /nfs/dbraw/zinc/72/56/69/384725669.db2.gz RDPJQPQDLFPFJQ-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN COC1(CC(=O)N[C@@H]2CCC[C@@H]2C#N)CCC1 ZINC000234610392 384683590 /nfs/dbraw/zinc/68/35/90/384683590.db2.gz RQCUCCVWPFWGMD-GHMZBOCLSA-N 0 0 236.315 1.754 10 30 BDEERN CN(CC1CC(O)C1)c1ncccc1C#N ZINC000084452612 384710644 /nfs/dbraw/zinc/71/06/44/384710644.db2.gz GVOVPZHMLTZAJN-UHFFFAOYSA-N 0 0 217.272 1.160 10 30 BDEERN CCN(CC#N)C[C@](C)(O)c1ccccc1 ZINC000052098683 384718851 /nfs/dbraw/zinc/71/88/51/384718851.db2.gz FYEBERZRBSEEMK-ZDUSSCGKSA-N 0 0 218.300 1.740 10 30 BDEERN N#Cc1c(F)cc(N2CCC(O)CC2)cc1F ZINC000146647403 384805547 /nfs/dbraw/zinc/80/55/47/384805547.db2.gz XAWOAHIZCARUQA-UHFFFAOYSA-N 0 0 238.237 1.798 10 30 BDEERN N#CCc1cc(Cl)c(N)c([N+](=O)[O-])c1 ZINC000575716079 384877307 /nfs/dbraw/zinc/87/73/07/384877307.db2.gz IROQZBGOBXLGIX-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1cc(OC(F)F)cc(CC#N)c1N ZINC000575717073 384879075 /nfs/dbraw/zinc/87/90/75/384879075.db2.gz KYFUSBZGJAPFSD-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN Cc1cnn(C)c1CN[C@H]1CCC[C@@H]1C#N ZINC000309860819 384879859 /nfs/dbraw/zinc/87/98/59/384879859.db2.gz MMGHOQDWGKVUOU-MNOVXSKESA-N 0 0 218.304 1.510 10 30 BDEERN COc1cc(N)cc([N+](=O)[O-])c1CC#N ZINC000575717030 384880009 /nfs/dbraw/zinc/88/00/09/384880009.db2.gz OPHQFTBYRPGYGL-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)c(OC(F)F)cc1O ZINC000575717099 384881082 /nfs/dbraw/zinc/88/10/82/384881082.db2.gz LCGFQNPVUHDRLL-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CCc1cc(N)cc([N+](=O)[O-])c1CC#N ZINC000575718215 384887033 /nfs/dbraw/zinc/88/70/33/384887033.db2.gz GHEOAYXGULQNHI-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN C#CCOCCNc1nnc(CCC)s1 ZINC000302188649 384976836 /nfs/dbraw/zinc/97/68/36/384976836.db2.gz VAGOOSWYFHEQPP-UHFFFAOYSA-N 0 0 225.317 1.552 10 30 BDEERN C=CC[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302757937 385016151 /nfs/dbraw/zinc/01/61/51/385016151.db2.gz XGOJMEXATDTLSO-QMMMGPOBSA-N 0 0 248.242 1.210 10 30 BDEERN C=CC[C@@H](CO)Nc1nc(C)ccc1C#N ZINC000302123849 384961864 /nfs/dbraw/zinc/96/18/64/384961864.db2.gz HLZKDSXRLMULEO-NSHDSACASA-N 0 0 217.272 1.611 10 30 BDEERN Cc1nnc(N2CC[C@](C)(F)C2)c(C#N)c1C ZINC000408046255 385049394 /nfs/dbraw/zinc/04/93/94/385049394.db2.gz BCPNYVJLSUKWEX-LBPRGKRZSA-N 0 0 234.278 1.903 10 30 BDEERN C[C@H]1CC[C@@H](CO)CN1c1ccc(C#N)cn1 ZINC000119346831 385087089 /nfs/dbraw/zinc/08/70/89/385087089.db2.gz GOAZHMXEUDFRFK-CMPLNLGQSA-N 0 0 231.299 1.550 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000360335011 385096469 /nfs/dbraw/zinc/09/64/69/385096469.db2.gz FONPCTSFTJAYKR-YUMQZZPRSA-N 0 0 248.242 1.345 10 30 BDEERN CC(C)(C)OCC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000158098854 385207400 /nfs/dbraw/zinc/20/74/00/385207400.db2.gz UZZMBLHWEDNQHI-VHSXEESVSA-N 0 0 224.304 1.610 10 30 BDEERN CNC(=S)N=NCc1ccccc1OC ZINC000015903699 385361410 /nfs/dbraw/zinc/36/14/10/385361410.db2.gz IGASABPTDJHUNI-KPKJPENVSA-N 0 0 223.301 1.534 10 30 BDEERN CN=C(NC#N)N[C@@H]1CCCc2cc(C)cnc21 ZINC000169319376 385411448 /nfs/dbraw/zinc/41/14/48/385411448.db2.gz SKQMKABTNASOGM-LLVKDONJSA-N 0 0 243.314 1.414 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(C#N)o1 ZINC000309370269 385554126 /nfs/dbraw/zinc/55/41/26/385554126.db2.gz QAVBVTNVQMGTKX-CBAPKCEASA-N 0 0 220.228 1.058 10 30 BDEERN Cc1nnc(Oc2cnn(C)c2)c(C#N)c1C ZINC000227940569 385557177 /nfs/dbraw/zinc/55/71/77/385557177.db2.gz BOHRKUCAOOSSOQ-UHFFFAOYSA-N 0 0 229.243 1.491 10 30 BDEERN CCOC(=O)Cc1cc(C)c(O)c(C#N)c1 ZINC000260039259 385658041 /nfs/dbraw/zinc/65/80/41/385658041.db2.gz HNMUFOKJCJHVRT-UHFFFAOYSA-N 0 0 219.240 1.678 10 30 BDEERN C=C(C)C(=O)OCCOP1(=O)OCCO1 ZINC000038953730 385703871 /nfs/dbraw/zinc/70/38/71/385703871.db2.gz JIQCSWZUMQHUDD-UHFFFAOYSA-N 0 0 236.160 1.277 10 30 BDEERN CC[C@H]1OCCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000408378810 385764386 /nfs/dbraw/zinc/76/43/86/385764386.db2.gz HGVOQEJAUAZOTI-VXGBXAGGSA-N 0 0 236.315 1.706 10 30 BDEERN COC(=O)c1nc(C#N)c(N2CCCCC2)o1 ZINC000261185541 385807696 /nfs/dbraw/zinc/80/76/96/385807696.db2.gz HHASFTKDCLFMKK-UHFFFAOYSA-N 0 0 235.243 1.323 10 30 BDEERN N#C[C@H](N)c1cnn(Cc2ccccc2)c1 ZINC000306828769 385840289 /nfs/dbraw/zinc/84/02/89/385840289.db2.gz IZTMHCLRLDEPIR-LBPRGKRZSA-N 0 0 212.256 1.455 10 30 BDEERN C/C(=N/O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000216635793 385870222 /nfs/dbraw/zinc/87/02/22/385870222.db2.gz XHJCYRIQWZMLHM-KECPUOCWSA-N 0 0 234.299 1.738 10 30 BDEERN C=CCc1c(C)nc(NC[C@H]2CCCO2)[nH]c1=O ZINC000058824246 386338925 /nfs/dbraw/zinc/33/89/25/386338925.db2.gz FNURDHGFUGUWGG-SNVBAGLBSA-N 0 0 249.314 1.398 10 30 BDEERN C=C(C)[C@H]1OCC[C@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408368193 386393564 /nfs/dbraw/zinc/39/35/64/386393564.db2.gz DHSPQLDVEDWWOS-QNWHQSFQSA-N 0 0 248.326 1.776 10 30 BDEERN Cc1n[nH]cc1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892018 386553068 /nfs/dbraw/zinc/55/30/68/386553068.db2.gz IPKWPVHAJBHPLT-MWLCHTKSSA-N 0 0 204.277 1.500 10 30 BDEERN C#CCNC(=O)N[C@H](C)c1ccc(C)o1 ZINC000048020051 386565322 /nfs/dbraw/zinc/56/53/22/386565322.db2.gz VQQUVNPZKZHFLR-SECBINFHSA-N 0 0 206.245 1.581 10 30 BDEERN N#CCc1cc(C(F)(F)F)ncc1O ZINC000307428510 386650661 /nfs/dbraw/zinc/65/06/61/386650661.db2.gz HTVJGEJDDZUDDS-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN CCOC(=O)c1cc(F)c([N+](=O)[O-])c(C#N)c1 ZINC000575344700 386710014 /nfs/dbraw/zinc/71/00/14/386710014.db2.gz OVNFZSDIZBVSAA-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN C#C[C@@H](C)NC(=O)N[C@H]1CCOc2ccccc21 ZINC000186127688 386731041 /nfs/dbraw/zinc/73/10/41/386731041.db2.gz RRVHVHISKLFLSS-PWSUYJOCSA-N 0 0 244.294 1.831 10 30 BDEERN CC(=O)C#C[Si](C)(C)c1ccccc1 ZINC000195872340 386715612 /nfs/dbraw/zinc/71/56/12/386715612.db2.gz LSMMMVXQGJUMSO-UHFFFAOYSA-N 0 0 202.329 1.734 10 30 BDEERN COC(=O)c1cc(OC(F)F)cc(O)c1C#N ZINC000575385745 386947308 /nfs/dbraw/zinc/94/73/08/386947308.db2.gz IEULUMYZISTRFH-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(OC)c1OC ZINC000575387591 386947723 /nfs/dbraw/zinc/94/77/23/386947723.db2.gz JLNJCXBQMCBGCY-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@H]1COc2ccccc2C1 ZINC000135325784 533205936 /nfs/dbraw/zinc/20/59/36/533205936.db2.gz BTGDCPAOJJBVFN-DGCLKSJQSA-N 0 0 243.306 1.766 10 30 BDEERN CCc1c(CC(=O)OC)ccc([N+](=O)[O-])c1C#N ZINC000575389029 386952888 /nfs/dbraw/zinc/95/28/88/386952888.db2.gz RSHYDFZRIUREIY-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1c(F)cc(CO)cc1C#N ZINC000575390053 386954650 /nfs/dbraw/zinc/95/46/50/386954650.db2.gz QFVGWLZLQJHGCR-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(CO)c(C#N)cc1F ZINC000575390030 386954701 /nfs/dbraw/zinc/95/47/01/386954701.db2.gz GZKDEIBLTHYKGP-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(C=O)c1[N+](=O)[O-] ZINC000575390810 386959825 /nfs/dbraw/zinc/95/98/25/386959825.db2.gz BZECCRXTOYJEKH-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)c1ccc(C#N)c([N+](=O)[O-])c1C=O ZINC000575390993 386960030 /nfs/dbraw/zinc/96/00/30/386960030.db2.gz NJWHRYKPZFWOLB-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1cc(C=O)cc([N+](=O)[O-])c1C#N ZINC000575390966 386960890 /nfs/dbraw/zinc/96/08/90/386960890.db2.gz LXABFDCEUGZQRU-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(CO)c1C#N ZINC000575391086 386960948 /nfs/dbraw/zinc/96/09/48/386960948.db2.gz BJIVDUTXPJOHCZ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C)c1C=O ZINC000575392498 386961719 /nfs/dbraw/zinc/96/17/19/386961719.db2.gz IUXFJZGZWVWZIZ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(OC)c1C=O ZINC000575392741 386962157 /nfs/dbraw/zinc/96/21/57/386962157.db2.gz UOXXHGICBSYYTQ-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)Cc1ccc(C=O)c(C#N)c1OC ZINC000575392463 386962443 /nfs/dbraw/zinc/96/24/43/386962443.db2.gz GGWDASQSXZLHNC-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)c1cc(OC)c(C#N)c([N+](=O)[O-])c1 ZINC000575393365 386971253 /nfs/dbraw/zinc/97/12/53/386971253.db2.gz BSMPLHHFUMZJMW-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(OC)c1C#N ZINC000575393675 386978679 /nfs/dbraw/zinc/97/86/79/386978679.db2.gz NTOVPWOBLVQJQM-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)c1c(C#N)ccc(OC)c1[N+](=O)[O-] ZINC000575393822 386992480 /nfs/dbraw/zinc/99/24/80/386992480.db2.gz VCQQQJRSSNZTJW-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(C#N)c1C ZINC000575393720 386992753 /nfs/dbraw/zinc/99/27/53/386992753.db2.gz RPWKTRNLAGJLJG-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])cc(C#N)c1C ZINC000575394561 386998618 /nfs/dbraw/zinc/99/86/18/386998618.db2.gz JOEIIZDNVQMSHW-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(CC)c1CO ZINC000575386439 386949388 /nfs/dbraw/zinc/94/93/88/386949388.db2.gz XXZMDFPAWBQQDK-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN COC(=O)c1cc(C#N)c(C(F)F)c(CO)c1 ZINC000575388160 386951012 /nfs/dbraw/zinc/95/10/12/386951012.db2.gz ZQVHLHGTNKLWRD-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)Cc1ccc(F)c(C#N)c1[N+](=O)[O-] ZINC000575390409 386951326 /nfs/dbraw/zinc/95/13/26/386951326.db2.gz JLWKSKMTIIGVHY-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN C#CCOc1nc(F)ncc1Br ZINC000575460745 387038513 /nfs/dbraw/zinc/03/85/13/387038513.db2.gz XHKDLTTTXQZYRR-UHFFFAOYSA-N 0 0 231.024 1.390 10 30 BDEERN CS(=O)(=O)OCc1ccc2[nH]ccc2c1 ZINC000575457912 387022058 /nfs/dbraw/zinc/02/20/58/387022058.db2.gz LBTRPIPCYRMNBU-UHFFFAOYSA-N 0 0 225.269 1.644 10 30 BDEERN C[C@@H]1OC[C@](C#N)(NC(=O)OC(C)(C)C)[C@@H]1C ZINC000575456610 387028700 /nfs/dbraw/zinc/02/87/00/387028700.db2.gz JVAFOHVUXMTYNU-PTRXPTGYSA-N 0 0 240.303 1.828 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000188862307 387111842 /nfs/dbraw/zinc/11/18/42/387111842.db2.gz OXYYWSIPHXSLAZ-IJLUTSLNSA-N 0 0 238.331 1.810 10 30 BDEERN N#CCc1cc(C=O)cc(CO)c1OC(F)F ZINC000575662140 387150987 /nfs/dbraw/zinc/15/09/87/387150987.db2.gz XXRLUBZMLLJAID-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C#C[C@@H](NC)c1c(Br)cnn1C ZINC000575485114 387253899 /nfs/dbraw/zinc/25/38/99/387253899.db2.gz ZKRZHKTUEOZICL-SSDOTTSWSA-N 0 0 228.093 1.076 10 30 BDEERN C#C[C@H](NC)c1nn(C)cc1Br ZINC000575483853 387195741 /nfs/dbraw/zinc/19/57/41/387195741.db2.gz RIXHMCKEZGKDNI-ZETCQYMHSA-N 0 0 228.093 1.076 10 30 BDEERN COC(=O)c1cc2n[nH]cc2cc1C#N ZINC000089197106 387260160 /nfs/dbraw/zinc/26/01/60/387260160.db2.gz OFPGVVUZTQAXQC-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN Cc1ccccc1C#C/C=C/C(=O)C(=O)N(C)C ZINC000575601580 387360081 /nfs/dbraw/zinc/36/00/81/387360081.db2.gz DRZOXZWNKBLXJP-YRNVUSSQSA-N 0 0 241.290 1.560 10 30 BDEERN Cc1ccccc1[C@@H](C=O)C(=O)N(C)C ZINC000575602721 387373380 /nfs/dbraw/zinc/37/33/80/387373380.db2.gz UIBBYZWZIHFFIK-LLVKDONJSA-N 0 0 205.257 1.366 10 30 BDEERN CC#CC[C@@H](O)c1cc(Br)nn1C ZINC000575599174 387349663 /nfs/dbraw/zinc/34/96/63/387349663.db2.gz YVKUMBGNWGUQDC-MRVPVSSYSA-N 0 0 243.104 1.629 10 30 BDEERN COc1cc(CC#N)cc(OC(F)F)c1N ZINC000575716267 387432479 /nfs/dbraw/zinc/43/24/79/387432479.db2.gz BPANKVMZAZVKBQ-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1cc(Cl)c([N+](=O)[O-])cc1N ZINC000575716661 387433714 /nfs/dbraw/zinc/43/37/14/387433714.db2.gz UNWCLYHQHPNCRT-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1ccc(CC#N)c(N)c1OC(F)F ZINC000575717261 387435158 /nfs/dbraw/zinc/43/51/58/387435158.db2.gz OINAOAMSFAKIMY-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(N)c1OC(F)F ZINC000575717356 387435177 /nfs/dbraw/zinc/43/51/77/387435177.db2.gz OSLLCSJTCUULQY-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1c(N)cc(N)cc1C(F)(F)F ZINC000575720875 387443621 /nfs/dbraw/zinc/44/36/21/387443621.db2.gz BYHVSKGCMNQHHF-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN N#CCc1cc(N)cc(Br)c1N ZINC000575723378 387446659 /nfs/dbraw/zinc/44/66/59/387446659.db2.gz WRGSTYFSUWFKLV-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN CC/N=C(/NN)c1occc1Br ZINC000575509330 387392566 /nfs/dbraw/zinc/39/25/66/387392566.db2.gz WSOPWOWTLFHIQF-UHFFFAOYSA-N 0 0 232.081 1.272 10 30 BDEERN COC[C@@H](C)C(=O)Oc1ccc(C#N)cc1OC ZINC000103359447 387399121 /nfs/dbraw/zinc/39/91/21/387399121.db2.gz COSSLCCNMHQGON-SECBINFHSA-N 0 0 249.266 1.755 10 30 BDEERN CC[C@@H](C#N)Nc1cnn(C)c1Br ZINC000575530054 387537037 /nfs/dbraw/zinc/53/70/37/387537037.db2.gz ARDKBNMXEYBOIB-LURJTMIESA-N 0 0 243.108 1.897 10 30 BDEERN CC(C)(C)OC(=O)NC[C@@H](C#N)NC1CC1 ZINC000226215102 387550378 /nfs/dbraw/zinc/55/03/78/387550378.db2.gz FOFBVIREAWLPJH-SECBINFHSA-N 0 0 225.292 1.155 10 30 BDEERN CCOc1cc(O)cc(CC#N)c1C#N ZINC000575643683 387869990 /nfs/dbraw/zinc/86/99/90/387869990.db2.gz BQRVRKXKNXVLLU-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN N#CCc1c(C#N)cc(F)cc1[N+](=O)[O-] ZINC000575649989 387890130 /nfs/dbraw/zinc/89/01/30/387890130.db2.gz YCHVQWHCCNKPKJ-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CCOc1cc(C#N)c(CC#N)c([N+](=O)[O-])c1 ZINC000575648816 387885707 /nfs/dbraw/zinc/88/57/07/387885707.db2.gz LMMLQMIKNHRVDN-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN COc1cc(C#N)cc([N+](=O)[O-])c1CC#N ZINC000575649718 387888272 /nfs/dbraw/zinc/88/82/72/387888272.db2.gz UASYZMJZOANSPK-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#CCCCN1CCO[C@@H](c2nccs2)C1 ZINC000195521511 387921579 /nfs/dbraw/zinc/92/15/79/387921579.db2.gz QVIKPTCZHQUOMG-SNVBAGLBSA-N 0 0 237.328 1.820 10 30 BDEERN COc1cc(OC(F)(F)F)c(C#N)cn1 ZINC000238400827 388020934 /nfs/dbraw/zinc/02/09/34/388020934.db2.gz HZRSERWMAVMJHF-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN COC(=O)c1c[nH]c2c1cccc2C#N ZINC000169204812 388033307 /nfs/dbraw/zinc/03/33/07/388033307.db2.gz BSCHXQLGWBEWFR-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN C#CC(=O)c1ncccc1Br ZINC000133063269 388376840 /nfs/dbraw/zinc/37/68/40/388376840.db2.gz IMNJGDNKXKRINV-UHFFFAOYSA-N 0 0 210.030 1.660 10 30 BDEERN C[C@@H]1C[C@@H](C(=O)N[C@H](C#N)C2CC2)C[C@H](C)O1 ZINC000246491506 388442772 /nfs/dbraw/zinc/44/27/72/388442772.db2.gz PHCLGUBHACQNBL-RBLKWDMZSA-N 0 0 236.315 1.608 10 30 BDEERN CCc1c(C#N)cc(OC)cc1CC(=O)OC ZINC000575388164 388467822 /nfs/dbraw/zinc/46/78/22/388467822.db2.gz WBOUBGXHWGPWIG-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN C#C[C@@H]([NH2+]Cc1cnn(C)c1C)C(C)(C)C ZINC000309877478 388468034 /nfs/dbraw/zinc/46/80/34/388468034.db2.gz TWVFFPQEJRQWGS-GFCCVEGCSA-N 0 0 219.332 1.866 10 30 BDEERN COC(=O)CCCNc1ccc(C#N)c(C)n1 ZINC000296574664 388601906 /nfs/dbraw/zinc/60/19/06/388601906.db2.gz QTFDRUPWHSRYBI-UHFFFAOYSA-N 0 0 233.271 1.627 10 30 BDEERN COC(=O)Cc1cc(C#N)c(OC)cc1C=O ZINC000575392559 388603516 /nfs/dbraw/zinc/60/35/16/388603516.db2.gz OBOYBHCNFDLHFE-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN C=CCN(C)C(=O)N[C@@H]1CCC[N@@H+](CC)C1 ZINC000187068500 388606581 /nfs/dbraw/zinc/60/65/81/388606581.db2.gz ALHIIMXPZUCFKU-LLVKDONJSA-N 0 0 225.336 1.298 10 30 BDEERN CCN(C[C@@H](C)C(=O)OC)c1ncccc1C#N ZINC000301624931 388614016 /nfs/dbraw/zinc/61/40/16/388614016.db2.gz AMGBVPSHNCURHD-SNVBAGLBSA-N 0 0 247.298 1.589 10 30 BDEERN CO[C@H]1CCC[C@H](Nc2nccnc2C#N)C1 ZINC000301787885 388615592 /nfs/dbraw/zinc/61/55/92/388615592.db2.gz QCJVRTCFENQXPS-UWVGGRQHSA-N 0 0 232.287 1.718 10 30 BDEERN Cc1nnc(NCC2CC(O)C2)c(C#N)c1C ZINC000091525524 388633746 /nfs/dbraw/zinc/63/37/46/388633746.db2.gz ZUUMEYIUFJWRAO-UHFFFAOYSA-N 0 0 232.287 1.148 10 30 BDEERN Cc1cc(I)c(C#N)cn1 ZINC000064033991 388664486 /nfs/dbraw/zinc/66/44/86/388664486.db2.gz FZQOOWNBUXMCGH-UHFFFAOYSA-N 0 0 244.035 1.866 10 30 BDEERN C/C=C/C#CC#C/C=C/C=C/[C@H](O)COC(C)=O ZINC000225451823 388699441 /nfs/dbraw/zinc/69/94/41/388699441.db2.gz ZQYUUNGJPHFJQP-SPTJIBJOSA-N 0 0 244.290 1.606 10 30 BDEERN C#C[C@@H](CC)NCc1c(C)nn(C)c1OC ZINC000229899541 388804639 /nfs/dbraw/zinc/80/46/39/388804639.db2.gz HJNKUVVRICRPNX-JTQLQIEISA-N 0 0 221.304 1.239 10 30 BDEERN N#Cc1cccc(Cc2ccc(N)nn2)c1 ZINC000021300605 388805482 /nfs/dbraw/zinc/80/54/82/388805482.db2.gz JFQPJXJTVICMEL-UHFFFAOYSA-N 0 0 210.240 1.521 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C ZINC000252683564 388769416 /nfs/dbraw/zinc/76/94/16/388769416.db2.gz OMIJBKIMMVRRHE-GCHJQGSQSA-N 0 0 238.331 1.710 10 30 BDEERN C[C@@H]1OC[C@@](C#N)(NC(=O)OC(C)(C)C)[C@@H]1C ZINC000575456611 388787658 /nfs/dbraw/zinc/78/76/58/388787658.db2.gz JVAFOHVUXMTYNU-VDDIYKPWSA-N 0 0 240.303 1.828 10 30 BDEERN CS(=O)(=O)OCc1n[nH]c2ccccc21 ZINC000575470904 388846817 /nfs/dbraw/zinc/84/68/17/388846817.db2.gz KNOQUVVLQFILOB-UHFFFAOYSA-N 0 0 226.257 1.039 10 30 BDEERN C#C[C@H](C)NC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000185960857 533290480 /nfs/dbraw/zinc/29/04/80/533290480.db2.gz GBRNNBWXPYGIHE-JTQLQIEISA-N 0 0 246.314 1.320 10 30 BDEERN C[C@@H](Nc1cncc(C#N)n1)[C@@H]1CCCO1 ZINC000401208128 533562392 /nfs/dbraw/zinc/56/23/92/533562392.db2.gz FBRRGYZQJIGQSB-SCZZXKLOSA-N 0 0 218.260 1.328 10 30 BDEERN C[C@@H]1CCN(c2nccc(C#N)n2)C[C@H]1C ZINC000297489979 132221538 /nfs/dbraw/zinc/22/15/38/132221538.db2.gz MIVGGIOKTVHDGN-NXEZZACHSA-N 0 0 216.288 1.831 10 30 BDEERN C[C@@H]1SCCN(c2nccc(C#N)n2)[C@H]1C ZINC000297037170 132221588 /nfs/dbraw/zinc/22/15/88/132221588.db2.gz HROATVJOQWMQST-IUCAKERBSA-N 0 0 234.328 1.678 10 30 BDEERN N#Cc1ccc(N2CCO[C@@H]3CCCC[C@@H]32)nn1 ZINC000301840703 132308210 /nfs/dbraw/zinc/30/82/10/132308210.db2.gz BBVJCNGSXDCXHB-NWDGAFQWSA-N 0 0 244.298 1.496 10 30 BDEERN Cc1ccc(N2CCC(=NO)CC2)nc1 ZINC000019474543 132325543 /nfs/dbraw/zinc/32/55/43/132325543.db2.gz RELMAJOSLKCLIF-UHFFFAOYSA-N 0 0 205.261 1.820 10 30 BDEERN C[C@@H]1CCCCN1c1ccc(/C(N)=N/O)cn1 ZINC000019519422 132326060 /nfs/dbraw/zinc/32/60/60/132326060.db2.gz MYLDUTUJLJKBAO-SECBINFHSA-N 0 0 234.303 1.555 10 30 BDEERN N#CCN1C(=O)CCc2ccc(F)cc21 ZINC000037225731 132343629 /nfs/dbraw/zinc/34/36/29/132343629.db2.gz PVQXEBMBKWFYKM-UHFFFAOYSA-N 0 0 204.204 1.628 10 30 BDEERN N#Cc1ccccc1N1CCCC[C@H]1C(N)=O ZINC000042406462 132351285 /nfs/dbraw/zinc/35/12/85/132351285.db2.gz AMEKEAHDJWFSFT-LBPRGKRZSA-N 0 0 229.283 1.402 10 30 BDEERN C[C@H]1CCN(c2ccc(C#N)nc2)C[C@H]1O ZINC000299891088 132358712 /nfs/dbraw/zinc/35/87/12/132358712.db2.gz GHGXUXRXIMANKU-JOYOIKCWSA-N 0 0 217.272 1.160 10 30 BDEERN Cc1nccc(NC(=O)N[C@@H]2CCC[C@H]2C#N)n1 ZINC000408353266 133475286 /nfs/dbraw/zinc/47/52/86/133475286.db2.gz ZXCZNJHVIJJHNS-VHSXEESVSA-N 0 0 245.286 1.599 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H]1CCC[C@@]1(C)CO ZINC000408401596 133483613 /nfs/dbraw/zinc/48/36/13/133483613.db2.gz CVWYQEBNRAUJAU-QWRGUYRKSA-N 0 0 247.360 1.033 10 30 BDEERN C=CCS(=O)(=O)N(C)CCSCC ZINC000336655825 133533865 /nfs/dbraw/zinc/53/38/65/133533865.db2.gz PREUJFCFDLADDO-UHFFFAOYSA-N 0 0 223.363 1.187 10 30 BDEERN CC(C)(C#N)CC(=O)N1CC[C@@H](O)C(C)(C)C1 ZINC000335962372 134027269 /nfs/dbraw/zinc/02/72/69/134027269.db2.gz NNXFOTCKAISNOB-SNVBAGLBSA-N 0 0 238.331 1.546 10 30 BDEERN N#CC1(CN2CCO[C@@H]3CCCC[C@H]32)CC1 ZINC000336145595 134102215 /nfs/dbraw/zinc/10/22/15/134102215.db2.gz DPWXKNARRRZYEN-VXGBXAGGSA-N 0 0 220.316 1.934 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000336391438 134145807 /nfs/dbraw/zinc/14/58/07/134145807.db2.gz UJMHEOXMXKCHGT-GXSJLCMTSA-N 0 0 206.289 1.937 10 30 BDEERN N#CCCN1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000220291885 134301648 /nfs/dbraw/zinc/30/16/48/134301648.db2.gz ZMOMBHARXHLXLX-NEPJUHHUSA-N 0 0 208.305 1.527 10 30 BDEERN C[C@@H](C#N)N1CCOC2(CCCCC2)C1 ZINC000181915886 134340306 /nfs/dbraw/zinc/34/03/06/134340306.db2.gz DQYIMLCGUCAOFC-NSHDSACASA-N 0 0 208.305 1.934 10 30 BDEERN C[C@@H](C#N)N1CCC(OC[C@H]2CCCO2)CC1 ZINC000181977421 134340874 /nfs/dbraw/zinc/34/08/74/134340874.db2.gz NKYFJDFQEOQMRP-WCQYABFASA-N 0 0 238.331 1.558 10 30 BDEERN C=C(C)C[C@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000185343598 134376720 /nfs/dbraw/zinc/37/67/20/134376720.db2.gz SEGFDNXOENDUMP-RYUDHWBXSA-N 0 0 240.347 1.036 10 30 BDEERN CCCCOC[C@@H](O)CN(CC)CC#N ZINC000227898041 134398061 /nfs/dbraw/zinc/39/80/61/134398061.db2.gz YTXJYQQSRRGRGU-NSHDSACASA-N 0 0 214.309 1.009 10 30 BDEERN C[C@@H]1CCCN(C(=O)CN[C@H]2CCC[C@H]2C#N)C1 ZINC000408198157 134471119 /nfs/dbraw/zinc/47/11/19/134471119.db2.gz LSBRBVHWTNLKPY-AGIUHOORSA-N 0 0 249.358 1.527 10 30 BDEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)c1nnnn1C1CC1 ZINC000408199299 134475753 /nfs/dbraw/zinc/47/57/53/134475753.db2.gz QXUBBQNXHCBHQX-NGZCFLSTSA-N 0 0 246.318 1.351 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)Cc1ccc(OCC#N)cc1 ZINC000110698065 134504933 /nfs/dbraw/zinc/50/49/33/134504933.db2.gz VACBGCBHMPXGND-GWCFXTLKSA-N 0 0 244.294 1.656 10 30 BDEERN C=C(C)C[C@@H](C)C(=O)N1CCCN(C)C(=O)C1 ZINC000189811868 134554082 /nfs/dbraw/zinc/55/40/82/134554082.db2.gz ACBSMEHVXGPEHP-LLVKDONJSA-N 0 0 238.331 1.279 10 30 BDEERN C=C(C)C[C@H](C)C(=O)N1CCCN(C)C(=O)C1 ZINC000189811845 134554152 /nfs/dbraw/zinc/55/41/52/134554152.db2.gz ACBSMEHVXGPEHP-NSHDSACASA-N 0 0 238.331 1.279 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190861443 134564707 /nfs/dbraw/zinc/56/47/07/134564707.db2.gz XZOKGBQEFCRKEJ-OPRDCNLKSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1nccnc1N1CCN(C(C)(C)C#N)CC1 ZINC000214416767 134706281 /nfs/dbraw/zinc/70/62/81/134706281.db2.gz SNKSBWJYXVXGGX-UHFFFAOYSA-N 0 0 245.330 1.209 10 30 BDEERN N#C[C@@H]1CCC[C@H]1Nc1ccnc(C2CC2)n1 ZINC000408328725 134724380 /nfs/dbraw/zinc/72/43/80/134724380.db2.gz KJJBXTMVBJBVBT-WDEREUQCSA-N 0 0 228.299 1.880 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccon1 ZINC000061888333 134803023 /nfs/dbraw/zinc/80/30/23/134803023.db2.gz VRAMWIRLJBPXCW-JGVFFNPUSA-N 0 0 205.217 1.097 10 30 BDEERN C=CCCS(=O)(=O)N[C@@H](C)C(C)C ZINC000336651582 134888839 /nfs/dbraw/zinc/88/88/39/134888839.db2.gz JPRXEKRQQFBKDS-VIFPVBQESA-N 0 0 205.323 1.526 10 30 BDEERN C[C@H](C#N)N1CCCC[C@@H]1[C@H]1CCC[C@@H]1O ZINC000253101251 135122441 /nfs/dbraw/zinc/12/24/41/135122441.db2.gz XDFDEVWIHYFXQS-LPWJVIDDSA-N 0 0 222.332 1.914 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1ccncc1 ZINC000259939948 135145325 /nfs/dbraw/zinc/14/53/25/135145325.db2.gz KSDXOCAMNZZPGN-RYUDHWBXSA-N 0 0 229.283 1.433 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1cccnc1 ZINC000259931584 135145508 /nfs/dbraw/zinc/14/55/08/135145508.db2.gz KKVQJOFHGKEDSX-NWDGAFQWSA-N 0 0 229.283 1.433 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1ccncc1 ZINC000259939913 135145593 /nfs/dbraw/zinc/14/55/93/135145593.db2.gz KSDXOCAMNZZPGN-NEPJUHHUSA-N 0 0 229.283 1.433 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cc[nH]c1 ZINC000259892485 135145620 /nfs/dbraw/zinc/14/56/20/135145620.db2.gz OXBZDBSZLCUERE-PSASIEDQSA-N 0 0 203.245 1.437 10 30 BDEERN Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2C#N)c1 ZINC000260136192 135146831 /nfs/dbraw/zinc/14/68/31/135146831.db2.gz ZTYFYYINIVFLFQ-GXSJLCMTSA-N 0 0 217.272 1.447 10 30 BDEERN CN1CCN(CC2CCCCC2)C[C@@H]1C#N ZINC000260374936 135148593 /nfs/dbraw/zinc/14/85/93/135148593.db2.gz AJSCEOQUGUQWQR-ZDUSSCGKSA-N 0 0 221.348 1.706 10 30 BDEERN CN(C[C@H]1CCCC[C@H]1O)c1cnc(C#N)cn1 ZINC000274793540 135367248 /nfs/dbraw/zinc/36/72/48/135367248.db2.gz YYWNIJIXJOQFIN-ZYHUDNBSSA-N 0 0 246.314 1.336 10 30 BDEERN CC(C)CS(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000080189901 135368246 /nfs/dbraw/zinc/36/82/46/135368246.db2.gz ANVXDNITPGQRNO-UWVGGRQHSA-N 0 0 230.333 1.254 10 30 BDEERN N#Cc1cccc(N2CCC[C@@H]2CCCO)n1 ZINC000081598376 135387257 /nfs/dbraw/zinc/38/72/57/135387257.db2.gz HAZWPJBXJYUKPN-GFCCVEGCSA-N 0 0 231.299 1.695 10 30 BDEERN C[C@@H](CC1CC1)NC(=O)c1ccnc(C#N)c1 ZINC000193247004 135588141 /nfs/dbraw/zinc/58/81/41/135588141.db2.gz ZCKWWEUHVZSRJM-VIFPVBQESA-N 0 0 229.283 1.872 10 30 BDEERN CC#CCNC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000136035709 135605493 /nfs/dbraw/zinc/60/54/93/135605493.db2.gz BAGQHRWVWBPJKZ-LBPRGKRZSA-N 0 0 246.314 1.290 10 30 BDEERN C#C[C@H](C)Oc1nc(F)ncc1Cl ZINC000575595368 398007745 /nfs/dbraw/zinc/00/77/45/398007745.db2.gz FOUCCULZKNMFEF-YFKPBYRVSA-N 0 0 200.600 1.670 10 30 BDEERN C=CCN(CCO)c1ccc(C(F)(F)F)nn1 ZINC000162111997 398075434 /nfs/dbraw/zinc/07/54/34/398075434.db2.gz ITPKAUATGHPXGP-UHFFFAOYSA-N 0 0 247.220 1.480 10 30 BDEERN CC[C@H](C#N)[S@@](=O)c1ncccc1N ZINC000043554190 171221331 /nfs/dbraw/zinc/22/13/31/171221331.db2.gz GOWKXYXRFHMWEX-UOWDBTKRSA-N 0 0 209.274 1.074 10 30 BDEERN C#CC(=O)Nc1ccc(OCC)c(CO)c1 ZINC000038033660 166107914 /nfs/dbraw/zinc/10/79/14/166107914.db2.gz QIPKUEWKLNDKDW-UHFFFAOYSA-N 0 0 219.240 1.149 10 30 BDEERN C#CCN[C@H]1CCS(=O)(=O)c2ccccc21 ZINC000037184848 166192189 /nfs/dbraw/zinc/19/21/89/166192189.db2.gz FIMDPSJDEIBXTA-NSHDSACASA-N 0 0 235.308 1.128 10 30 BDEERN C#CCN[C@@]1(C(=O)OC)CCC[C@@H](C)C1 ZINC000051964605 166192218 /nfs/dbraw/zinc/19/22/18/166192218.db2.gz PYKLQEWPMGISPP-PWSUYJOCSA-N 0 0 209.289 1.331 10 30 BDEERN C#CCN[C@H](C#N)c1ccc(N(C)C)cc1 ZINC000051962761 166192291 /nfs/dbraw/zinc/19/22/91/166192291.db2.gz VNCKUKOHTZHTGB-CYBMUJFWSA-N 0 0 213.284 1.540 10 30 BDEERN C#CCOc1cc(O[C@H](C)C(C)C)ncn1 ZINC000039121144 166197847 /nfs/dbraw/zinc/19/78/47/166197847.db2.gz WPTAQNRVWWCXPM-SNVBAGLBSA-N 0 0 220.272 1.912 10 30 BDEERN C#C[C@@H](CCC)N[S@](=O)C(C)(C)C ZINC000096034569 166212285 /nfs/dbraw/zinc/21/22/85/166212285.db2.gz PBQMSGZEWSDIDX-ZANVPECISA-N 0 0 201.335 1.840 10 30 BDEERN C#C[C@@H](CCC)N[S@@](=O)C(C)(C)C ZINC000096034567 166212296 /nfs/dbraw/zinc/21/22/96/166212296.db2.gz PBQMSGZEWSDIDX-TVQRCGJNSA-N 0 0 201.335 1.840 10 30 BDEERN C#C[C@@H](O)c1c(OC)cc(OC)cc1OC ZINC000021998481 166214175 /nfs/dbraw/zinc/21/41/75/166214175.db2.gz SWTIFAXMKKYMLJ-SECBINFHSA-N 0 0 222.240 1.379 10 30 BDEERN C#Cc1ncnc2c1ncn2[C@@H]1CCCCO1 ZINC000090628165 166225432 /nfs/dbraw/zinc/22/54/32/166225432.db2.gz REXLPPQBTQFZPG-JTQLQIEISA-N 0 0 228.255 1.507 10 30 BDEERN C(=N/n1cnnc1)\c1nc2ccccc2[nH]1 ZINC000000297673 166229512 /nfs/dbraw/zinc/22/95/12/166229512.db2.gz UNIWRTPPHYVIFV-WLRTZDKTSA-N 0 0 212.216 1.037 10 30 BDEERN C=CCC[C@@H](O)CNC(=O)OC(C)(C)C ZINC000039093884 166297998 /nfs/dbraw/zinc/29/79/98/166297998.db2.gz IGFVPZDGVBLVBJ-SECBINFHSA-N 0 0 215.293 1.838 10 30 BDEERN C=CCN(C)C(=O)N[C@@H]1COc2ccccc21 ZINC000154290897 166316690 /nfs/dbraw/zinc/31/66/90/166316690.db2.gz IZNRWDVIPHJMCA-LLVKDONJSA-N 0 0 232.283 1.948 10 30 BDEERN C=CCN1C(=O)c2ccc(N)cc2C1=O ZINC000052923999 166352000 /nfs/dbraw/zinc/35/20/00/166352000.db2.gz ZEJXZKMBVMCJEM-UHFFFAOYSA-N 0 0 202.213 1.051 10 30 BDEERN C=CC[N@@H+]1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000044592119 166358242 /nfs/dbraw/zinc/35/82/42/166358242.db2.gz IGXVZCOARAIERD-SNVBAGLBSA-N 0 0 223.297 1.918 10 30 BDEERN C=CCNC(=S)NC(=O)CC(C)(C)C ZINC000040902095 166395613 /nfs/dbraw/zinc/39/56/13/166395613.db2.gz RBEDLVLWJPIYBK-UHFFFAOYSA-N 0 0 214.334 1.599 10 30 BDEERN C=CCNCC(=O)c1ccc(OC)cc1OC ZINC000049827212 166399953 /nfs/dbraw/zinc/39/99/53/166399953.db2.gz KHQOZIFNFUUQEW-UHFFFAOYSA-N 0 0 235.283 1.662 10 30 BDEERN C=CCNc1cc(C(=O)OCC)nc2c[nH]nc21 ZINC000059442056 166407376 /nfs/dbraw/zinc/40/73/76/166407376.db2.gz HJGABGHSBVQWQS-UHFFFAOYSA-N 0 0 246.270 1.733 10 30 BDEERN CC(C)(C#N)N1CCN(C(=O)c2ccco2)CC1 ZINC000036155741 166500281 /nfs/dbraw/zinc/50/02/81/166500281.db2.gz RPYLCQSVUIIYDX-UHFFFAOYSA-N 0 0 247.298 1.340 10 30 BDEERN CC(C)CNC(=O)c1cncc(C#CCCO)c1 ZINC000049628196 167001289 /nfs/dbraw/zinc/00/12/89/167001289.db2.gz SYQXDSOOAKBZKG-UHFFFAOYSA-N 0 0 246.310 1.201 10 30 BDEERN CC(C)N1CC[C@](C#N)(N2CCCCC2)C1 ZINC000045660173 167027225 /nfs/dbraw/zinc/02/72/25/167027225.db2.gz NNUQXBFRTBYFSQ-CYBMUJFWSA-N 0 0 221.348 1.849 10 30 BDEERN CC(C)NC1=CC(=O)c2ccccc2C1=O ZINC000101154757 167094684 /nfs/dbraw/zinc/09/46/84/167094684.db2.gz GEDMNZDVSCEEBO-UHFFFAOYSA-N 0 0 215.252 1.948 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N(C)C[C@H](C)C#N ZINC000044826486 167340346 /nfs/dbraw/zinc/34/03/46/167340346.db2.gz MGXXFFVJSMEHQT-NXEZZACHSA-N 0 0 207.277 1.400 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1c[nH]c(C#N)c1 ZINC000181147897 167379263 /nfs/dbraw/zinc/37/92/63/167379263.db2.gz RRRKHVFEWHXSNY-MRVPVSSYSA-N 0 0 205.261 1.661 10 30 BDEERN CC(C)[C@@H](C)Nc1ncc(N)cc1C#N ZINC000037758924 167387804 /nfs/dbraw/zinc/38/78/04/167387804.db2.gz IKJBBTLUXFCJBG-MRVPVSSYSA-N 0 0 204.277 1.992 10 30 BDEERN CC(C)c1nc(CN2CCCC[C@H]2C=O)no1 ZINC000054237889 167664076 /nfs/dbraw/zinc/66/40/76/167664076.db2.gz QDTNTHKGENYCJF-JTQLQIEISA-N 0 0 237.303 1.746 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC2CCC2)C1 ZINC000656191537 411197193 /nfs/dbraw/zinc/19/71/93/411197193.db2.gz MWQUNMQLBZDODR-NEPJUHHUSA-N 0 0 239.315 1.659 10 30 BDEERN CCC(=O)Nc1ccc(C#CCO)cc1F ZINC000037653997 168244437 /nfs/dbraw/zinc/24/44/37/168244437.db2.gz NPCOWCXOFMAKJM-UHFFFAOYSA-N 0 0 221.231 1.518 10 30 BDEERN CCC(C)(C)NC(=O)c1cncc(C#CCO)c1 ZINC000049628167 168298210 /nfs/dbraw/zinc/29/82/10/168298210.db2.gz JSZYYFFXUVQSDO-UHFFFAOYSA-N 0 0 246.310 1.344 10 30 BDEERN CCN(Cc1cccnc1C#N)C[C@@H](C)C#N ZINC000061659124 169922368 /nfs/dbraw/zinc/92/23/68/169922368.db2.gz TYBCXEZPCJDAHU-NSHDSACASA-N 0 0 228.299 1.935 10 30 BDEERN CCNC(=O)CCN(C)c1ccc(C#N)cc1 ZINC000061955517 170049984 /nfs/dbraw/zinc/04/99/84/170049984.db2.gz ASKGIUFLVHNKNE-UHFFFAOYSA-N 0 0 231.299 1.521 10 30 BDEERN CCNC(=O)NCc1cccc(C#CCCO)c1 ZINC000049589822 170081440 /nfs/dbraw/zinc/08/14/40/170081440.db2.gz SXLXJPQSWSXTOH-UHFFFAOYSA-N 0 0 246.310 1.240 10 30 BDEERN CCNC(=O)[C@H](C)Nc1ccc(F)c(C#N)c1 ZINC000051636732 170096634 /nfs/dbraw/zinc/09/66/34/170096634.db2.gz QMMGGQULRSFTGM-QMMMGPOBSA-N 0 0 235.262 1.634 10 30 BDEERN CCOC(=O)/C(=N\Nc1ccccc1)N1CC1 ZINC000012729362 170180775 /nfs/dbraw/zinc/18/07/75/170180775.db2.gz GGCSYRMYMUMPDV-SDNWHVSQSA-N 0 0 233.271 1.291 10 30 BDEERN CCOC(=O)C(C#N)=NNc1cccc(C)c1 ZINC000031623325 170181503 /nfs/dbraw/zinc/18/15/03/170181503.db2.gz GRLXXLBSLUTTDE-PTNGSMBKSA-N 0 0 231.255 1.850 10 30 BDEERN CCOC(=O)CN[C@H](C#N)c1cccs1 ZINC000019985205 170226275 /nfs/dbraw/zinc/22/62/75/170226275.db2.gz PSQGJQNGLLLMJR-MRVPVSSYSA-N 0 0 224.285 1.465 10 30 BDEERN CCOC(=O)COc1ccc(CC#N)cc1 ZINC000019477933 170228919 /nfs/dbraw/zinc/22/89/19/170228919.db2.gz VIYVZYSQOXGETG-UHFFFAOYSA-N 0 0 219.240 1.695 10 30 BDEERN CCOC(=O)NCc1ccc(C#CCO)cc1 ZINC000049589749 170242263 /nfs/dbraw/zinc/24/22/63/170242263.db2.gz IZUMVHGESVYJMS-UHFFFAOYSA-N 0 0 233.267 1.277 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1nccc(C)c1[N+](=O)[O-] ZINC000091302025 170245147 /nfs/dbraw/zinc/24/51/47/170245147.db2.gz VHSRZSPXKKNZLO-QMMMGPOBSA-N 0 0 249.226 1.469 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1nc(C)cc(C)n1 ZINC000002530062 170245508 /nfs/dbraw/zinc/24/55/08/170245508.db2.gz OEXXWEVRDHHDII-VIFPVBQESA-N 0 0 219.244 1.264 10 30 BDEERN CCOC(=O)[C@H](C#N)c1cccc(C)n1 ZINC000091369082 170263732 /nfs/dbraw/zinc/26/37/32/170263732.db2.gz GEXNBNJYUPMWDR-SECBINFHSA-N 0 0 204.229 1.560 10 30 BDEERN CCOC(=O)[C@H]1O[C@]12CCO[C@@](C)(CC)C2 ZINC000013424925 170282752 /nfs/dbraw/zinc/28/27/52/170282752.db2.gz AIUHSRWMLZCVNZ-USWWRNFRSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)c1c(N)c(C#N)c(Cl)n1C ZINC000095709634 170288809 /nfs/dbraw/zinc/28/88/09/170288809.db2.gz BGQKLRPRBAPDKM-UHFFFAOYSA-N 0 0 227.651 1.309 10 30 BDEERN CCOC(=O)c1cccc(OCC#N)c1 ZINC000045923597 170299513 /nfs/dbraw/zinc/29/95/13/170299513.db2.gz PAVSDKILUYSFST-UHFFFAOYSA-N 0 0 205.213 1.766 10 30 BDEERN CCOC(=O)c1cnn2cc(C#N)ccc12 ZINC000075624965 170304009 /nfs/dbraw/zinc/30/40/09/170304009.db2.gz KVLOMFKLAYWRDI-UHFFFAOYSA-N 0 0 215.212 1.383 10 30 BDEERN CC[C@@H](C)CNc1ncc(N)cc1C#N ZINC000054466687 170709820 /nfs/dbraw/zinc/70/98/20/170709820.db2.gz KIXRLLUCYLVPSV-MRVPVSSYSA-N 0 0 204.277 1.993 10 30 BDEERN CC[C@H](C#N)N1CCN(CC(F)F)CC1 ZINC000070995554 171219792 /nfs/dbraw/zinc/21/97/92/171219792.db2.gz LLLLSPIZUMBOSJ-SECBINFHSA-N 0 0 217.263 1.171 10 30 BDEERN CC[C@](Cl)(C(=O)N1CCCC1)[N+](=O)[O-] ZINC000034593058 171709084 /nfs/dbraw/zinc/70/90/84/171709084.db2.gz AHIAZOCGSRWDGE-MRVPVSSYSA-N 0 0 220.656 1.231 10 30 BDEERN CCn1ccnc1N(CCC#N)CCOC ZINC000070846331 172226452 /nfs/dbraw/zinc/22/64/52/172226452.db2.gz PKVLYFWVNHKNDK-UHFFFAOYSA-N 0 0 222.292 1.269 10 30 BDEERN CN(C(=O)C(C)(C)C)c1ccc(/C(N)=N/O)cc1 ZINC000061952274 172294714 /nfs/dbraw/zinc/29/47/14/172294714.db2.gz NMIILMINLJHTHE-UHFFFAOYSA-N 0 0 249.314 1.790 10 30 BDEERN CN(C)/C=N/c1nnc(-c2ccncc2)o1 ZINC000103525461 172351924 /nfs/dbraw/zinc/35/19/24/172351924.db2.gz GJVRDPODVXASIO-KPKJPENVSA-N 0 0 217.232 1.353 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1c1ccc(C#N)nc1 ZINC000301515468 172386668 /nfs/dbraw/zinc/38/66/68/172386668.db2.gz GIKVDMLABZMVQY-GFCCVEGCSA-N 0 0 244.298 1.010 10 30 BDEERN CN(c1ccccc1)c1ncccc1/C(N)=N/O ZINC000019489078 172949990 /nfs/dbraw/zinc/94/99/90/172949990.db2.gz VXDVDAIQBOADBC-UHFFFAOYSA-N 0 0 242.282 1.944 10 30 BDEERN CN1CCN([C@@](C)(C#N)Cc2ccccc2)CC1 ZINC000041289106 173094546 /nfs/dbraw/zinc/09/45/46/173094546.db2.gz NOVFGUZVQZBUBP-OAHLLOKOSA-N 0 0 243.354 1.759 10 30 BDEERN CN1CCS/C1=N\C(=O)OC(C)(C)C ZINC000002020389 173110413 /nfs/dbraw/zinc/11/04/13/173110413.db2.gz KMRYLCHANUSCLD-YFHOEESVSA-N 0 0 216.306 1.956 10 30 BDEERN COC(=O)NCc1ccccc1C#CCCO ZINC000049589815 173659580 /nfs/dbraw/zinc/65/95/80/173659580.db2.gz UUXMNIABYSDGJA-UHFFFAOYSA-N 0 0 233.267 1.277 10 30 BDEERN COC(=O)[C@@H](C)c1c(C)nn(CCC#N)c1C ZINC000050288197 173694836 /nfs/dbraw/zinc/69/48/36/173694836.db2.gz JSSDWLQNHPKACT-QMMMGPOBSA-N 0 0 235.287 1.690 10 30 BDEERN COc1cc2c(c(OC)c1)C(=O)C=C(OC)C2 ZINC000100222040 174012582 /nfs/dbraw/zinc/01/25/82/174012582.db2.gz IAQWDWQVCYNKJL-UHFFFAOYSA-N 0 0 234.251 1.973 10 30 BDEERN COC1=C(C(=O)c2ccccc2)COC1=O ZINC000001595298 174012828 /nfs/dbraw/zinc/01/28/28/174012828.db2.gz FTXURMGEZHXOAP-UHFFFAOYSA-N 0 0 218.208 1.327 10 30 BDEERN COCC(=O)[C@@H](C#N)c1ccccc1OC ZINC000072417144 174062585 /nfs/dbraw/zinc/06/25/85/174062585.db2.gz XGHDRGHGKQDCNB-JTQLQIEISA-N 0 0 219.240 1.518 10 30 BDEERN COCCC(=O)Nc1ccc(C#CCO)cc1C ZINC000053731958 174136014 /nfs/dbraw/zinc/13/60/14/174136014.db2.gz XSARCIJHYSDGNZ-UHFFFAOYSA-N 0 0 247.294 1.314 10 30 BDEERN COCCCN[C@H](C#N)c1cccs1 ZINC000019985002 174249935 /nfs/dbraw/zinc/24/99/35/174249935.db2.gz DDVUPOJGOXLOPF-SECBINFHSA-N 0 0 210.302 1.939 10 30 BDEERN COCCNC(=NN)c1ccc2ccccc2n1 ZINC000053293432 174303855 /nfs/dbraw/zinc/30/38/55/174303855.db2.gz DKZNYZRQTWTPMY-UHFFFAOYSA-N 0 0 244.298 1.091 10 30 BDEERN COCCN[C@@H](C#N)c1cc(F)c(F)c(F)c1 ZINC000062712763 174337111 /nfs/dbraw/zinc/33/71/11/174337111.db2.gz UNRFISZPVUSBFR-JTQLQIEISA-N 0 0 244.216 1.905 10 30 BDEERN COCCN[C@H](C#N)c1ccc(C(=O)OC)cc1 ZINC000053256253 174339267 /nfs/dbraw/zinc/33/92/67/174339267.db2.gz UPJSVLYIHYDCBI-GFCCVEGCSA-N 0 0 248.282 1.274 10 30 BDEERN COC[C@@H](C)C(=O)NCc1cccc(C#N)c1 ZINC000103373000 174436883 /nfs/dbraw/zinc/43/68/83/174436883.db2.gz PGCPUBVOPFOMMW-SNVBAGLBSA-N 0 0 232.283 1.457 10 30 BDEERN COc1cc(OC)c(C#N)nc1Br ZINC000098179689 175006321 /nfs/dbraw/zinc/00/63/21/175006321.db2.gz BZCGXYFHNOTWDY-UHFFFAOYSA-N 0 0 243.060 1.733 10 30 BDEERN COc1cc2c(cc1OC)NC(=O)[C@H](C#N)C2 ZINC000006017836 175024519 /nfs/dbraw/zinc/02/45/19/175024519.db2.gz PGTCFDLDCWVJQH-QMMMGPOBSA-N 0 0 232.239 1.338 10 30 BDEERN COc1ccc(C)cc1C(=O)N[C@H](C)C#N ZINC000052215562 175073684 /nfs/dbraw/zinc/07/36/84/175073684.db2.gz WEKBXDCPYSUFKK-SECBINFHSA-N 0 0 218.256 1.646 10 30 BDEERN COc1ccc(C=C2C(=O)C=CC2=O)cc1 ZINC000001559715 175086306 /nfs/dbraw/zinc/08/63/06/175086306.db2.gz WIHYHPSLMHNCBZ-UHFFFAOYSA-N 0 0 214.220 1.787 10 30 BDEERN COc1ccc(O)c(C(=O)NC(C)(C)C#N)c1 ZINC000042253694 175157495 /nfs/dbraw/zinc/15/74/95/175157495.db2.gz WHQJBINDTFLAJQ-UHFFFAOYSA-N 0 0 234.255 1.433 10 30 BDEERN COc1cccc(OCC/C(N)=N/O)c1 ZINC000019485013 175283660 /nfs/dbraw/zinc/28/36/60/175283660.db2.gz ALQLUHXTWJNIEQ-UHFFFAOYSA-N 0 0 210.233 1.211 10 30 BDEERN COc1ccccc1CCN1C[C@H](C#N)CC1=O ZINC000011894009 175322402 /nfs/dbraw/zinc/32/24/02/175322402.db2.gz NNVYIMLGEVVYHC-NSHDSACASA-N 0 0 244.294 1.610 10 30 BDEERN COc1ccccc1NCC/C(N)=N/O ZINC000021956876 175337446 /nfs/dbraw/zinc/33/74/46/175337446.db2.gz VWTCUNDNCIQQDR-UHFFFAOYSA-N 0 0 209.249 1.244 10 30 BDEERN COc1nc(N(C)C[C@H](C)C#N)ccc1N ZINC000042455140 175392650 /nfs/dbraw/zinc/39/26/50/175392650.db2.gz QAFLQDQMMXKHAF-MRVPVSSYSA-N 0 0 220.276 1.268 10 30 BDEERN CS(=O)(=O)O[C@@H]1CCOC2(CCC2)C1 ZINC000082161770 175434190 /nfs/dbraw/zinc/43/41/90/175434190.db2.gz MNPRXHRNZZNZQT-MRVPVSSYSA-N 0 0 220.290 1.064 10 30 BDEERN C[C@@H](C#N)CN1CCN(c2nccs2)CC1 ZINC000036668854 175596365 /nfs/dbraw/zinc/59/63/65/175596365.db2.gz KWUYBTBUCBAWAF-JTQLQIEISA-N 0 0 236.344 1.425 10 30 BDEERN C[C@@H](C#N)Cn1c2ncccc2oc1=O ZINC000057831572 175597053 /nfs/dbraw/zinc/59/70/53/175597053.db2.gz FXSRJUACAGHFMI-ZETCQYMHSA-N 0 0 203.201 1.149 10 30 BDEERN C[C@@H](SC[C@@H](O)CO)c1ccc(C#N)cc1 ZINC000177416648 176007906 /nfs/dbraw/zinc/00/79/06/176007906.db2.gz GYFFYJHEMNOQSF-SKDRFNHKSA-N 0 0 237.324 1.706 10 30 BDEERN C[C@H](Nc1cccc(F)c1C#N)C(=O)NC1CC1 ZINC000036158036 176935715 /nfs/dbraw/zinc/93/57/15/176935715.db2.gz BESDUNXDOKYSBP-QMMMGPOBSA-N 0 0 247.273 1.776 10 30 BDEERN C[C@@H](Oc1ccc(C#N)c(F)c1)[C@H](C)O ZINC000087542798 177005776 /nfs/dbraw/zinc/00/57/76/177005776.db2.gz LUCMWBULVZXYGF-JGVFFNPUSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@H]1CCC[C@@](C#N)(NC(=O)[C@H]2CCCO2)C1 ZINC000408000172 177127961 /nfs/dbraw/zinc/12/79/61/177127961.db2.gz ZTACNSSUEUVTFQ-DMDPSCGWSA-N 0 0 236.315 1.754 10 30 BDEERN C[C@H]1CN(c2nccc(C#N)n2)C[C@@H]1C ZINC000231903404 177278412 /nfs/dbraw/zinc/27/84/12/177278412.db2.gz HQPSIGQQERNQCI-IUCAKERBSA-N 0 0 202.261 1.440 10 30 BDEERN C[C@H]1COCCN1Cc1cccnc1C#N ZINC000061664310 177292184 /nfs/dbraw/zinc/29/21/84/177292184.db2.gz SMPSCDQEPSOKGM-JTQLQIEISA-N 0 0 217.272 1.174 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1c[nH]c(C#N)c1 ZINC000182107634 177298974 /nfs/dbraw/zinc/29/89/74/177298974.db2.gz GSPDIHZPAOIDAP-IUCAKERBSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1cc(C#N)ccn1 ZINC000283153205 177299307 /nfs/dbraw/zinc/29/93/07/177299307.db2.gz STQLMMZBLPPGNG-UWVGGRQHSA-N 0 0 245.282 1.203 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)C1(C#N)CCCCC1 ZINC000052290384 177382480 /nfs/dbraw/zinc/38/24/80/177382480.db2.gz CLKARKIYLGPVLE-VHSXEESVSA-N 0 0 206.289 1.985 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1cccc(C#N)n1 ZINC000134558518 177403504 /nfs/dbraw/zinc/40/35/04/177403504.db2.gz KSJBZIGUCPROHD-SCZZXKLOSA-N 0 0 203.245 1.543 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccncc1 ZINC000575432194 487678129 /nfs/dbraw/zinc/67/81/29/487678129.db2.gz NULCGYUGPWFOJV-UHFFFAOYSA-N 0 0 203.241 1.775 10 30 BDEERN Cc1ccnc(N2C[C@H](O)CC[C@@H]2C)c1C#N ZINC000399321253 267515197 /nfs/dbraw/zinc/51/51/97/267515197.db2.gz IQQFXTMFSFHGLI-WDEREUQCSA-N 0 0 231.299 1.611 10 30 BDEERN COC[C@@H](C)C(=O)N(C)C1(C#N)CCC1 ZINC000171533039 323034078 /nfs/dbraw/zinc/03/40/78/323034078.db2.gz WOGFDBIAHYBKQV-SECBINFHSA-N 0 0 210.277 1.174 10 30 BDEERN COc1ccc([C@]2(C#N)CCOC2)cc1 ZINC000260748024 323947967 /nfs/dbraw/zinc/94/79/67/323947967.db2.gz LPIGDELMLXVRAW-LBPRGKRZSA-N 0 0 203.241 1.877 10 30 BDEERN N#Cc1ccc([C@@H](C[NH3+])C2(C(=O)[O-])CCC2)cc1 ZINC000536952253 323958067 /nfs/dbraw/zinc/95/80/67/323958067.db2.gz BNWLZWGFMBKTKS-GFCCVEGCSA-N 0 0 244.294 1.855 10 30 BDEERN N#Cc1cccc([C@@H](C[NH3+])C2(C(=O)[O-])CCC2)c1 ZINC000536955475 323965872 /nfs/dbraw/zinc/96/58/72/323965872.db2.gz ZSBDPMWHPJCPBS-GFCCVEGCSA-N 0 0 244.294 1.855 10 30 BDEERN CCC/N=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536958575 323970231 /nfs/dbraw/zinc/97/02/31/323970231.db2.gz INXQCRFHRGBVND-OGGBREFQSA-N 0 0 222.292 1.144 10 30 BDEERN C=CCCS(=O)(=O)NC[C@H]1CCCC[C@H]1O ZINC000121360133 324012302 /nfs/dbraw/zinc/01/23/02/324012302.db2.gz HFFFPSRDOGHPHZ-GHMZBOCLSA-N 0 0 247.360 1.033 10 30 BDEERN C=C(C)COCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000127416028 324766650 /nfs/dbraw/zinc/76/66/50/324766650.db2.gz QNADCUFNWWIIBB-QWRGUYRKSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(C#N)cn1 ZINC000130647046 325076114 /nfs/dbraw/zinc/07/61/14/325076114.db2.gz JCHMQLNTJMKXEY-NXEZZACHSA-N 0 0 245.282 1.203 10 30 BDEERN COCC#Cc1ccccc1C(=O)OC ZINC000147942565 488073711 /nfs/dbraw/zinc/07/37/11/488073711.db2.gz QJEKOZKZSZCVKH-UHFFFAOYSA-N 0 0 204.225 1.471 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@@H](C)CC#N ZINC000408271468 535929166 /nfs/dbraw/zinc/92/91/66/535929166.db2.gz WXFXIZYTGWZGLI-DCAQKATOSA-N 0 0 224.304 1.610 10 30 BDEERN CC(=O)NCC1CCN([C@H](C)CC#N)CC1 ZINC000217882130 534358344 /nfs/dbraw/zinc/35/83/44/534358344.db2.gz PSDRTZIUIWDUOW-SNVBAGLBSA-N 0 0 223.320 1.137 10 30 BDEERN CC(C)(C)OC(=O)NCC1(C=O)CCC1 ZINC000238853095 518825259 /nfs/dbraw/zinc/82/52/59/518825259.db2.gz IJLNNGPCNJWBMU-UHFFFAOYSA-N 0 0 213.277 1.880 10 30 BDEERN C=CC1CCN(Cc2nnnn2C(C)C)CC1 ZINC000111259415 519080409 /nfs/dbraw/zinc/08/04/09/519080409.db2.gz BDECDESMHOZHDK-UHFFFAOYSA-N 0 0 235.335 1.652 10 30 BDEERN CC(=O)C1=C[C@H](C)NN1c1ccc(N)cc1 ZINC000095764116 519370313 /nfs/dbraw/zinc/37/03/13/519370313.db2.gz AFGRFUNDXWVGIF-QMMMGPOBSA-N 0 0 217.272 1.455 10 30 BDEERN CC(=O)N[C@H]1CCCN(c2ccnc(C#N)c2)C1 ZINC000408101292 534664502 /nfs/dbraw/zinc/66/45/02/534664502.db2.gz KEXNNXSMTHYXSB-NSHDSACASA-N 0 0 244.298 1.058 10 30 BDEERN CC(C)(C)OC(=O)NCC/N=C1\C=CC(=O)O1 ZINC000306845490 526445799 /nfs/dbraw/zinc/44/57/99/526445799.db2.gz ITWAJLIBUVSNFM-XYOKQWHBSA-N 0 0 240.259 1.023 10 30 BDEERN C=CC[C@H](NC(=O)C1CCCC1)C(=O)OC ZINC000498050795 527223303 /nfs/dbraw/zinc/22/33/03/527223303.db2.gz RZIAPDLSMGOQFH-JTQLQIEISA-N 0 0 225.288 1.411 10 30 BDEERN CN(CCC#N)c1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302707985 536301421 /nfs/dbraw/zinc/30/14/21/536301421.db2.gz HGEOQJMIHYTPAW-UHFFFAOYSA-N 0 0 231.215 1.211 10 30 BDEERN Cn1nccc1-c1cc(Cl)n(CCC#N)n1 ZINC000725256863 538060247 /nfs/dbraw/zinc/06/02/47/538060247.db2.gz ANWNPMGOQCMRSW-UHFFFAOYSA-N 0 0 235.678 1.851 10 30 BDEERN C[C@@]1(C#N)CCN(c2ccc(C=O)o2)C1 ZINC000675064452 566451138 /nfs/dbraw/zinc/45/11/38/566451138.db2.gz KCRNHXDFYHAJNX-NSHDSACASA-N 0 0 204.229 1.832 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@]1(C)c1ccc(F)cn1 ZINC000234590272 582460320 /nfs/dbraw/zinc/46/03/20/582460320.db2.gz KTATYTTUIRBHJM-NXEZZACHSA-N 0 0 245.637 1.574 10 30 BDEERN C=C[C@@H](C)NC(=S)NCCC[C@@H](C)O ZINC000757134899 582513139 /nfs/dbraw/zinc/51/31/39/582513139.db2.gz PZUOPLDAIMYNMM-RKDXNWHRSA-N 0 0 216.350 1.186 10 30 BDEERN CCCCCCC[C@](O)(C[NH3+])CC(=O)[O-] ZINC000725259648 582802741 /nfs/dbraw/zinc/80/27/41/582802741.db2.gz FIUZXBGOLKQDET-LLVKDONJSA-N 0 0 217.309 1.511 10 30 BDEERN N#Cc1ccc(NC[C@H]2CCC[C@H]2O)c(CO)c1 ZINC000892705844 582961686 /nfs/dbraw/zinc/96/16/86/582961686.db2.gz SRAJSOOCUDZECC-BXUZGUMPSA-N 0 0 246.310 1.623 10 30 BDEERN CC#CCCCC(=O)N[C@H](C)c1cc(=O)[nH][nH]1 ZINC000898874394 584163058 /nfs/dbraw/zinc/16/30/58/584163058.db2.gz AMSNZGGIRXXRDH-SECBINFHSA-N 0 0 235.287 1.486 10 30 BDEERN COC[C@@H](C)C(=O)[C@H](C#N)c1nc(C)cs1 ZINC000103635574 586168901 /nfs/dbraw/zinc/16/89/01/586168901.db2.gz NCQWXFUTTZEROG-APPZFPTMSA-N 0 0 238.312 1.910 10 30 BDEERN Cc1nn(C(C)(C)C)cc1COS(C)(=O)=O ZINC000757196061 586436777 /nfs/dbraw/zinc/43/67/77/586436777.db2.gz OLWNIQCRFAIVOH-UHFFFAOYSA-N 0 0 246.332 1.423 10 30 BDEERN CCCCCCOCC(=O)N[C@H](C)C#N ZINC000107572489 588381050 /nfs/dbraw/zinc/38/10/50/588381050.db2.gz AKTIMCGMSRPZEZ-SNVBAGLBSA-N 0 0 212.293 1.612 10 30 BDEERN C#CCCCOC(=O)[C@H](NC(=O)OC)C(C)C ZINC000108625033 588479252 /nfs/dbraw/zinc/47/92/52/588479252.db2.gz UUTLAMBSCSOKLD-SNVBAGLBSA-N 0 0 241.287 1.324 10 30 BDEERN C#CCCCCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000119592670 589310974 /nfs/dbraw/zinc/31/09/74/589310974.db2.gz DUJRRALKCDODJR-RYUDHWBXSA-N 0 0 223.316 1.864 10 30 BDEERN C[C@H](C#N)NC(=O)c1cccnc1Cl ZINC000125818591 590191583 /nfs/dbraw/zinc/19/15/83/590191583.db2.gz PVAIOWNEAWHRIQ-ZCFIWIBFSA-N 0 0 209.636 1.377 10 30 BDEERN C#CCCCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000128182930 590917983 /nfs/dbraw/zinc/91/79/83/590917983.db2.gz NUNAQCVEHBIQKC-MNOVXSKESA-N 0 0 209.289 1.474 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccc(F)n1 ZINC000131257054 591579333 /nfs/dbraw/zinc/57/93/33/591579333.db2.gz ZWHAKIHBVMFQGZ-IUCAKERBSA-N 0 0 233.246 1.643 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300399261 592510603 /nfs/dbraw/zinc/51/06/03/592510603.db2.gz OYMSHSITJBXNPP-WRWGMCAJSA-N 0 0 205.301 1.951 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@H]1CCO[C@H]1CC ZINC000300664738 592517025 /nfs/dbraw/zinc/51/70/25/592517025.db2.gz ZBISRWOOOYUDON-VWYCJHECSA-N 0 0 224.304 1.610 10 30 BDEERN Cn1c(Cl)cnc1CN[C@@H]1CCC[C@@H]1C#N ZINC000301021376 592527413 /nfs/dbraw/zinc/52/74/13/592527413.db2.gz NOOXBLCUHWLGJR-RKDXNWHRSA-N 0 0 238.722 1.855 10 30 BDEERN C#CCC[NH2+]Cc1cccc(OC)c1OC ZINC000069767807 631279295 /nfs/dbraw/zinc/27/92/95/631279295.db2.gz ONKGUXMKJAUKLH-UHFFFAOYSA-N 0 0 219.284 1.817 10 30 BDEERN C[C@H](C#N)OCCN1C[C@H](C)O[C@@H](C)C1 ZINC000308810483 631529649 /nfs/dbraw/zinc/52/96/49/631529649.db2.gz PZVLZHMKBXOTDN-VWYCJHECSA-N 0 0 212.293 1.024 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000176122696 631531579 /nfs/dbraw/zinc/53/15/79/631531579.db2.gz FCHRZKIEVCBVLP-VXGBXAGGSA-N 0 0 238.331 1.250 10 30 BDEERN Cc1nc(N[C@@H](C)[C@@H](C)O)ccc1C#N ZINC000309033649 631807295 /nfs/dbraw/zinc/80/72/95/631807295.db2.gz GRNZUKUPHMRQFH-IONNQARKSA-N 0 0 205.261 1.443 10 30 BDEERN Cc1nc(N[C@@H](C)[C@H](C)O)ccc1C#N ZINC000309033648 631807933 /nfs/dbraw/zinc/80/79/33/631807933.db2.gz GRNZUKUPHMRQFH-CBAPKCEASA-N 0 0 205.261 1.443 10 30 BDEERN C=C(Cl)CN1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000247437644 632459241 /nfs/dbraw/zinc/45/92/41/632459241.db2.gz ZLDFCESNLBDMLK-MNOVXSKESA-N 0 0 232.755 1.126 10 30 BDEERN C=C(Br)CN1CC[C@@H](CCO)C1 ZINC000161627076 632855746 /nfs/dbraw/zinc/85/57/46/632855746.db2.gz DBIFDIXFUIXDQP-VIFPVBQESA-N 0 0 234.137 1.599 10 30 BDEERN C=CCOCn1cc(Br)c(N)n1 ZINC000707321792 633174835 /nfs/dbraw/zinc/17/48/35/633174835.db2.gz LTXWTXIWQJYCPU-UHFFFAOYSA-N 0 0 232.081 1.388 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)n1ncc(C#N)c1N ZINC000309282508 633882681 /nfs/dbraw/zinc/88/26/81/633882681.db2.gz NRPBIGVBWUDXBT-APPZFPTMSA-N 0 0 218.260 1.413 10 30 BDEERN Cc1ccnc(N[C@H](C)[C@@H](C)O)c1C#N ZINC000336758825 635285643 /nfs/dbraw/zinc/28/56/43/635285643.db2.gz JZSAWNBWPUYTIM-RKDXNWHRSA-N 0 0 205.261 1.443 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)OC1CCC1 ZINC000322190686 636810401 /nfs/dbraw/zinc/81/04/01/636810401.db2.gz CKTVNHGASNIKKK-SCZZXKLOSA-N 0 0 208.261 1.957 10 30 BDEERN C[C@@H](O)[C@H](C)NC(=O)Nc1ccc(CC#N)cc1 ZINC000348209579 638588702 /nfs/dbraw/zinc/58/87/02/638588702.db2.gz YUNGPMIVSUUVBC-VHSXEESVSA-N 0 0 247.298 1.643 10 30 BDEERN C=CCNC(=S)NCC[C@@H]1CCCO1 ZINC000055352955 640457513 /nfs/dbraw/zinc/45/75/13/640457513.db2.gz KENPNHHRXZSAPC-VIFPVBQESA-N 0 0 214.334 1.206 10 30 BDEERN C=C(C)C(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000222162866 640460286 /nfs/dbraw/zinc/46/02/86/640460286.db2.gz CIEODSXZJLJVJP-UHFFFAOYSA-N 0 0 225.288 1.999 10 30 BDEERN C#CC[C@@H](C)Nc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000228976302 640908311 /nfs/dbraw/zinc/90/83/11/640908311.db2.gz NODNTWPCQPGMNO-MRVPVSSYSA-N 0 0 218.256 1.912 10 30 BDEERN N#CC1CCN(c2ccc(C=O)o2)CC1 ZINC000675064571 640964100 /nfs/dbraw/zinc/96/41/00/640964100.db2.gz NUPMDENBWXABKT-UHFFFAOYSA-N 0 0 204.229 1.832 10 30 BDEERN COC1CC(Nc2ncccc2C#N)C1 ZINC000230594274 641069712 /nfs/dbraw/zinc/06/97/12/641069712.db2.gz DVALCIDPCREUKL-UHFFFAOYSA-N 0 0 203.245 1.543 10 30 BDEERN C#C[C@H](C)OC(=O)Cc1cccc(F)c1 ZINC000174438838 641292242 /nfs/dbraw/zinc/29/22/42/641292242.db2.gz ZDEPJNREXVYJTH-VIFPVBQESA-N 0 0 206.216 1.933 10 30 BDEERN C=CCC[C@@H](OC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000159614045 641688387 /nfs/dbraw/zinc/68/83/87/641688387.db2.gz JQFKEVKIZOYEIB-WDEREUQCSA-N 0 0 237.299 1.411 10 30 BDEERN N#C[C@H](C(=O)NC1CC1)C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000246054874 641934618 /nfs/dbraw/zinc/93/46/18/641934618.db2.gz AFUIHTCQEKHABO-MXWKQRLJSA-N 0 0 232.283 1.020 10 30 BDEERN C#CCCCCNC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000160747557 642318526 /nfs/dbraw/zinc/31/85/26/642318526.db2.gz DEPHWIZHYDPCOV-RYUDHWBXSA-N 0 0 238.331 1.657 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000180424383 642796071 /nfs/dbraw/zinc/79/60/71/642796071.db2.gz GHNLIJQLLLSHDC-NEPJUHHUSA-N 0 0 223.316 1.600 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc(F)nc1 ZINC000070084187 642968732 /nfs/dbraw/zinc/96/87/32/642968732.db2.gz YTVQZQLFDSCBNY-SCZZXKLOSA-N 0 0 233.246 1.643 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(F)nc1 ZINC000070084189 642968770 /nfs/dbraw/zinc/96/87/70/642968770.db2.gz YTVQZQLFDSCBNY-WPRPVWTQSA-N 0 0 233.246 1.643 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)C(F)F ZINC000725614999 711667228 /nfs/dbraw/zinc/66/72/28/711667228.db2.gz XBJYFKLRSSXKOG-NKWVEPMBSA-N 0 0 202.204 1.450 10 30 BDEERN CCC(C#N)(CC)C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708191655 712183866 /nfs/dbraw/zinc/18/38/66/712183866.db2.gz YEGAUPRPMPVERY-MNOVXSKESA-N 0 0 238.331 1.403 10 30 BDEERN C#CC[C@@H](COC)NC(=O)C1CC(C)C1 ZINC000716812685 712576181 /nfs/dbraw/zinc/57/61/81/712576181.db2.gz VAVWDGBYMVBOER-ILDUYXDCSA-N 0 0 209.289 1.187 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cnc2n1CCOC2 ZINC000722825234 711475801 /nfs/dbraw/zinc/47/58/01/711475801.db2.gz WSXSFAXQYSSYGA-CMPLNLGQSA-N 0 0 246.314 1.195 10 30 BDEERN C#CCN(C(=O)[C@H]1CC[C@@H](C)O1)C(C)(C)C ZINC000723031810 711496119 /nfs/dbraw/zinc/49/61/19/711496119.db2.gz VXFXSVXAXRYGPW-GHMZBOCLSA-N 0 0 223.316 1.814 10 30 BDEERN Cc1nc(C#N)cc(N[C@H]2CCCC[C@H]2O)n1 ZINC000308266155 711516567 /nfs/dbraw/zinc/51/65/67/711516567.db2.gz PNYFNMBBJJTALN-WDEREUQCSA-N 0 0 232.287 1.372 10 30 BDEERN CCCCCCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000706749618 712154030 /nfs/dbraw/zinc/15/40/30/712154030.db2.gz YXOJLGXEKPOVFK-NWDGAFQWSA-N 0 0 243.347 1.613 10 30 BDEERN Cc1cc(C#N)ccc1N1C[C@@H](C)[C@H](CO)C1 ZINC000709096718 712208764 /nfs/dbraw/zinc/20/87/64/712208764.db2.gz BMFLRMULVOEXTH-YPMHNXCESA-N 0 0 230.311 1.931 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](CF)C1 ZINC000711443956 712300922 /nfs/dbraw/zinc/30/09/22/712300922.db2.gz GERQTQOIZOHTSN-RKDXNWHRSA-N 0 0 201.241 1.307 10 30 BDEERN CC(=O)[C@H]1CCCN(c2ncccc2C#N)C1 ZINC000111691334 712688223 /nfs/dbraw/zinc/68/82/23/712688223.db2.gz KWNHRNFIJYUVBL-LBPRGKRZSA-N 0 0 229.283 1.759 10 30 BDEERN C[C@H](C#N)NC(=O)C1(C)CC(F)(F)C1 ZINC000720525797 712849073 /nfs/dbraw/zinc/84/90/73/712849073.db2.gz BFYQTBXDHNPHAH-ZCFIWIBFSA-N 0 0 202.204 1.450 10 30 BDEERN C=C[C@H]([NH2+]CCC1SCCS1)C(=O)[O-] ZINC000693775238 976655008 /nfs/dbraw/zinc/65/50/08/976655008.db2.gz IKRQKYFUTNHINI-ZETCQYMHSA-N 0 0 233.358 1.411 10 30 BDEERN COC[C@](C)([NH2+]Cc1ccccc1C#N)C(=O)[O-] ZINC000328449045 971474650 /nfs/dbraw/zinc/47/46/50/971474650.db2.gz OXXFOFQJKQSIPF-ZDUSSCGKSA-N 0 0 248.282 1.138 10 30 BDEERN C=CC[C@H]([NH2+]Cc1ccsc1)C(=O)[O-] ZINC000379586571 971646694 /nfs/dbraw/zinc/64/66/94/971646694.db2.gz RFBIUBFXTYKOHF-VIFPVBQESA-N 0 0 211.286 1.867 10 30 BDEERN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](CC2(CC#N)CC2)C1 ZINC000398689524 951596568 /nfs/dbraw/zinc/59/65/68/951596568.db2.gz IOYKPSXOBQCNHC-QWRGUYRKSA-N 0 0 236.315 1.723 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H](CCC)OC)C(=O)[O-] ZINC000382191610 971803107 /nfs/dbraw/zinc/80/31/07/971803107.db2.gz BWWFHHQQOPFCBO-BDAKNGLRSA-N 0 0 201.266 1.030 10 30 BDEERN C=CC[N@H+](C[C@](C)(O)C(=O)[O-])C(C)(C)C ZINC000382491908 971817570 /nfs/dbraw/zinc/81/75/70/971817570.db2.gz FGQAKYHLYNXXGV-NSHDSACASA-N 0 0 215.293 1.109 10 30 BDEERN C=CCOCC[NH2+][C@](C)(CC)C(=O)[O-] ZINC000385822851 972016775 /nfs/dbraw/zinc/01/67/75/972016775.db2.gz NEOQHHAZPISNMW-SNVBAGLBSA-N 0 0 201.266 1.032 10 30 BDEERN C#C[C@H]1CCC[N@@H+]([C@@H](C(=O)[O-])C2CC2)C1 ZINC000709561337 955008530 /nfs/dbraw/zinc/00/85/30/955008530.db2.gz LAXFALCBUQMCNM-GXSJLCMTSA-N 0 0 207.273 1.195 10 30 BDEERN C=CCC1(O)CC[NH+]([C@H](C(=O)[O-])C2CC2)CC1 ZINC000717250033 955139329 /nfs/dbraw/zinc/13/93/29/955139329.db2.gz LZBMAIIKEDGAHU-NSHDSACASA-N 0 0 239.315 1.253 10 30 BDEERN CC#CCC[N@@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC000693468083 968935334 /nfs/dbraw/zinc/93/53/34/968935334.db2.gz AZLJVSRCQBUZFX-WDEREUQCSA-N 0 0 209.289 1.442 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000695712281 968959218 /nfs/dbraw/zinc/95/92/18/968959218.db2.gz WLKCTAZQEHUCKJ-MXWKQRLJSA-N 0 0 224.304 1.721 10 30 BDEERN COC[C@@]1(C(=O)[O-])CC[N@@H+]([C@@H](C)CCC#N)C1 ZINC000709953335 969041709 /nfs/dbraw/zinc/04/17/09/969041709.db2.gz IENSJONBINFPBE-CMPLNLGQSA-N 0 0 240.303 1.102 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000709943794 969042434 /nfs/dbraw/zinc/04/24/34/969042434.db2.gz AKVHPTJKYWTIPC-GMTAPVOTSA-N 0 0 224.304 1.721 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000321150657 970748499 /nfs/dbraw/zinc/74/84/99/970748499.db2.gz VEERFCMGQRVPIM-SECBINFHSA-N 0 0 225.244 1.004 10 30 BDEERN C=CCC[C@H](CO)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000321216684 970752642 /nfs/dbraw/zinc/75/26/42/970752642.db2.gz JSJOXCQWNFEGRZ-CYBMUJFWSA-N 0 0 249.310 1.802 10 30 BDEERN C#CCCCCC[N@@H+](CC)CCC(=O)[O-] ZINC000686684543 976114957 /nfs/dbraw/zinc/11/49/57/976114957.db2.gz WBICWIZGVQUCBU-UHFFFAOYSA-N 0 0 211.305 1.977 10 30 BDEERN N#CC1(C[NH+]2CCC(CCC(=O)[O-])CC2)CC1 ZINC000691536134 976360795 /nfs/dbraw/zinc/36/07/95/976360795.db2.gz NASRYTDRQNYTIS-UHFFFAOYSA-N 0 0 236.315 1.867 10 30 BDEERN C#C[C@H]1CCC[N@@H+](CCC(C)(C)C(=O)[O-])C1 ZINC000692345358 976426961 /nfs/dbraw/zinc/42/69/61/976426961.db2.gz VECIIELVQAHZDR-NSHDSACASA-N 0 0 223.316 1.833 10 30 BDEERN N#CCCC[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701465803 977016806 /nfs/dbraw/zinc/01/68/06/977016806.db2.gz BEWYHGWIHQMZPH-JQWIXIFHSA-N 0 0 222.288 1.477 10 30 BDEERN C=C[C@@H]([NH2+]CC[C@@H]1CCSC1)C(=O)[O-] ZINC000704898019 977265147 /nfs/dbraw/zinc/26/51/47/977265147.db2.gz SJUPGKQSMZAUDW-RKDXNWHRSA-N 0 0 215.318 1.358 10 30 BDEERN N#CC1(C[NH+]2CCC3(C[C@H]3C(=O)[O-])CC2)CC1 ZINC000709470823 977459450 /nfs/dbraw/zinc/45/94/50/977459450.db2.gz CUXQVCGSOPQCQX-JTQLQIEISA-N 0 0 234.299 1.477 10 30 BDEERN C=C[C@@H](C(=O)[O-])N1CCC(C)([NH+](C)C)CC1 ZINC000709773237 977469581 /nfs/dbraw/zinc/46/95/81/977469581.db2.gz OZHHESQULCTPSY-JTQLQIEISA-N 0 0 226.320 1.042 10 30 BDEERN C=CCOCC[N@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710231451 977496129 /nfs/dbraw/zinc/49/61/29/977496129.db2.gz YUPYPJIFTLOTRE-JQWIXIFHSA-N 0 0 227.304 1.232 10 30 BDEERN C#CC[N@@H+](CC)Cc1cc(C(=O)[O-])cs1 ZINC000711406801 977544758 /nfs/dbraw/zinc/54/47/58/977544758.db2.gz JQYBWXBRWXEFEG-UHFFFAOYSA-N 0 0 223.297 1.901 10 30 BDEERN N#CCCCC[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715256406 977710444 /nfs/dbraw/zinc/71/04/44/977710444.db2.gz QIDXFNFKTILNEB-HTQZYQBOSA-N 0 0 232.230 1.236 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CC[C@H](C2CC2)O1)C(=O)[O-] ZINC000722335871 978136409 /nfs/dbraw/zinc/13/64/09/978136409.db2.gz MEUDQUHURAFMGE-GARJFASQSA-N 0 0 225.288 1.173 10 30 BDEERN C[C@@H]1C[N@H+](CCC(C)(C)C#N)C[C@H]1CC(=O)[O-] ZINC000722632611 978155384 /nfs/dbraw/zinc/15/53/84/978155384.db2.gz ZDGDKAPIXIEEAO-GHMZBOCLSA-N 0 0 238.331 1.969 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(C2CC2)CC1 ZINC000724687362 978234366 /nfs/dbraw/zinc/23/43/66/978234366.db2.gz FXTUENADRNCFFQ-LLVKDONJSA-N 0 0 209.289 1.748 10 30 BDEERN CN1CCCC[C@H]1C#CC(=O)OC(C)(C)C ZINC000685954039 538898893 /nfs/dbraw/zinc/89/88/93/538898893.db2.gz ROEFPPFXLXSBEI-NSHDSACASA-N 0 0 223.316 1.816 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccc(F)cn1 ZINC000685954685 538899162 /nfs/dbraw/zinc/89/91/62/538899162.db2.gz YMCQAMHAWNACIP-UHFFFAOYSA-N 0 0 221.231 1.914 10 30 BDEERN C=C[C@@H](C)OCC(F)(F)C(=O)OCC ZINC000685956880 538901835 /nfs/dbraw/zinc/90/18/35/538901835.db2.gz LXDIWIYCFSNCRN-SSDOTTSWSA-N 0 0 208.204 1.776 10 30 BDEERN C#CCCCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685958207 538905539 /nfs/dbraw/zinc/90/55/39/538905539.db2.gz UCCZJBVMBRWRPS-UHFFFAOYSA-N 0 0 205.204 1.099 10 30 BDEERN C=CC(=O)[C@@H]1OCC[C@@H]1NC(=O)OC(C)(C)C ZINC000685959062 538906564 /nfs/dbraw/zinc/90/65/64/538906564.db2.gz JQWSUQGQJCJTDD-WCBMZHEXSA-N 0 0 241.287 1.424 10 30 BDEERN C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H]1CO1 ZINC000685959831 538907234 /nfs/dbraw/zinc/90/72/34/538907234.db2.gz ZWLZPPOZXAXTNE-IUCAKERBSA-N 0 0 243.303 1.648 10 30 BDEERN C=CC(=O)[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685961893 538909258 /nfs/dbraw/zinc/90/92/58/538909258.db2.gz PXCGQINXCOFELN-BDAKNGLRSA-N 0 0 225.288 1.902 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)ccn1 ZINC000235812567 136211311 /nfs/dbraw/zinc/21/13/11/136211311.db2.gz KRZWKMXIMLLWHM-NEPJUHHUSA-N 0 0 229.283 1.812 10 30 BDEERN CCC(CC)C(=O)N(CC)C[C@H](C)/C(N)=N/O ZINC000042445467 168333146 /nfs/dbraw/zinc/33/31/46/168333146.db2.gz UIZNMEDQRPYFRW-VIFPVBQESA-N 0 0 243.351 1.654 10 30 BDEERN Cc1cc(CNC[C@H](C)C#N)c(C)n1C ZINC000054181598 178025105 /nfs/dbraw/zinc/02/51/05/178025105.db2.gz CWCPTDCBEMNSEF-SECBINFHSA-N 0 0 205.305 1.891 10 30 BDEERN CSC[C@H](C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000308780324 136216551 /nfs/dbraw/zinc/21/65/51/136216551.db2.gz PXCKHXBCRGBJIH-LPEHRKFASA-N 0 0 226.345 1.794 10 30 BDEERN C=CC[C@H](CO)Nc1nc(C)nc(C)c1F ZINC000336731892 136218382 /nfs/dbraw/zinc/21/83/82/136218382.db2.gz JDOQNLNBKZNMSH-SECBINFHSA-N 0 0 225.267 1.581 10 30 BDEERN N#C[C@@H]1CCN(c2ccc(C=O)s2)C1 ZINC000606279399 538930044 /nfs/dbraw/zinc/93/00/44/538930044.db2.gz NJWPWIHXESRHIF-QMMMGPOBSA-N 0 0 206.270 1.910 10 30 BDEERN Cc1cc(N[C@H](C)CCO)c(C#N)c(C)n1 ZINC000122708463 178186537 /nfs/dbraw/zinc/18/65/37/178186537.db2.gz AYZSYTUUYMSUFI-MRVPVSSYSA-N 0 0 219.288 1.753 10 30 BDEERN N#Cc1ccc(N2CC[C@@H](CCO)C2)cc1 ZINC000161924827 349521380 /nfs/dbraw/zinc/52/13/80/349521380.db2.gz PPKYBAXAYJWXNS-LBPRGKRZSA-N 0 0 216.284 1.767 10 30 BDEERN COC(=O)C#Cc1ccc2c(c1)COC2 ZINC000070835204 361778327 /nfs/dbraw/zinc/77/83/27/361778327.db2.gz NGJWSQSYWSUQLW-UHFFFAOYSA-N 0 0 202.209 1.241 10 30 BDEERN Cc1cc2c(c(N)c1C)C(=O)C(=O)C=C2 ZINC000039096303 178283444 /nfs/dbraw/zinc/28/34/44/178283444.db2.gz RMHMVHUPTHCBKN-UHFFFAOYSA-N 0 0 201.225 1.664 10 30 BDEERN C#C[C@H](C)Oc1nnc(Br)s1 ZINC000235538095 343994965 /nfs/dbraw/zinc/99/49/65/343994965.db2.gz CTYWHEAFOUPKFM-BYPYZUCNSA-N 0 0 233.090 1.701 10 30 BDEERN CCC(CC)N(C)c1nccnc1C#N ZINC000054379228 168369618 /nfs/dbraw/zinc/36/96/18/168369618.db2.gz IQWCDCRZKFBCCS-UHFFFAOYSA-N 0 0 204.277 1.973 10 30 BDEERN Cc1ccc(/C=N/NC(=S)NC(C)C)o1 ZINC000008687207 178357117 /nfs/dbraw/zinc/35/71/17/178357117.db2.gz GPNNWWHDRJPIFL-IZZDOVSWSA-N 0 0 225.317 1.794 10 30 BDEERN Cc1ccc(C#N)cc1NC[C@H](C)C(N)=O ZINC000050430257 178367792 /nfs/dbraw/zinc/36/77/92/178367792.db2.gz SVVOMMSCPAIVJC-VIFPVBQESA-N 0 0 217.272 1.400 10 30 BDEERN Cc1ccc(C#N)c(NCCS(C)(=O)=O)c1 ZINC000051579223 178364385 /nfs/dbraw/zinc/36/43/85/178364385.db2.gz PRJQOBZENLLABI-UHFFFAOYSA-N 0 0 238.312 1.323 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H]2CCC(=O)NC2)c1 ZINC000104235074 178365726 /nfs/dbraw/zinc/36/57/26/178365726.db2.gz SNTDNTYTINNYLX-LLVKDONJSA-N 0 0 229.283 1.557 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(N(C)C[C@H]2C[C@@H]2C)n1 ZINC000104413657 178352424 /nfs/dbraw/zinc/35/24/24/178352424.db2.gz JQDSKQSAQGEODE-WCBMZHEXSA-N 0 0 248.330 1.577 10 30 BDEERN COC(=O)[C@@H]1OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403608065 538953619 /nfs/dbraw/zinc/95/36/19/538953619.db2.gz ZQZHXCZCVPNKES-UYVBYVPASA-N 0 0 214.286 1.355 10 30 BDEERN C#CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C ZINC000405624688 538960572 /nfs/dbraw/zinc/96/05/72/538960572.db2.gz ZPNPPBWOPSWGOP-VHSXEESVSA-N 0 0 237.299 1.834 10 30 BDEERN C=CC(=O)C1(C)CN(C(=O)OC(C)(C)C)C1 ZINC000405740652 538960811 /nfs/dbraw/zinc/96/08/11/538960811.db2.gz ZURBUYJCLZZBCV-UHFFFAOYSA-N 0 0 225.288 1.999 10 30 BDEERN CC(C)(C)OC(=O)[C@H](c1ccccc1)[C@H](N)C#N ZINC000083263167 398280060 /nfs/dbraw/zinc/28/00/60/398280060.db2.gz HSFLTNVWUWGPIR-VXGBXAGGSA-N 0 0 246.310 1.963 10 30 BDEERN CCC(CC)NC(=O)c1ccccc1C#CCO ZINC000037567021 168386039 /nfs/dbraw/zinc/38/60/39/168386039.db2.gz YJKSCVCJLWSHNX-UHFFFAOYSA-N 0 0 245.322 1.949 10 30 BDEERN C[C@@H]1CCCCCN1S(=O)(=O)CCC#N ZINC000336265921 342796809 /nfs/dbraw/zinc/79/68/09/342796809.db2.gz HSPPDMTXWOOWGB-SNVBAGLBSA-N 0 0 230.333 1.494 10 30 BDEERN CNC(=NN)c1c(Cl)cccc1Cl ZINC000042035080 361927247 /nfs/dbraw/zinc/92/72/47/361927247.db2.gz NBBQNPWMRPGKFN-UHFFFAOYSA-N 0 0 218.087 1.833 10 30 BDEERN CCN(C[C@@H](C)C(=O)OC)c1cccc(C#N)n1 ZINC000301825868 398290906 /nfs/dbraw/zinc/29/09/06/398290906.db2.gz IYHUWJBAXAQVIT-SNVBAGLBSA-N 0 0 247.298 1.589 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]12CCCOC2 ZINC000211944909 539027429 /nfs/dbraw/zinc/02/74/29/539027429.db2.gz TZSPZDVIEUCMGX-NWDGAFQWSA-N 0 0 228.288 1.668 10 30 BDEERN CN(CCN1CCOC1=O)c1ccc(C#N)cc1 ZINC000133238806 398323921 /nfs/dbraw/zinc/32/39/21/398323921.db2.gz DMKBVLWESHJXSG-UHFFFAOYSA-N 0 0 245.282 1.447 10 30 BDEERN O=C(NO)[C@H]1CCCC[C@@H]1C(F)(F)F ZINC000156927014 398339876 /nfs/dbraw/zinc/33/98/76/398339876.db2.gz PTDMWSSKERZMLN-WDSKDSINSA-N 0 0 211.183 1.861 10 30 BDEERN BrC1=CCCN(C[C@@H]2CO2)C1 ZINC000404398202 343030811 /nfs/dbraw/zinc/03/08/11/343030811.db2.gz XYFOHXCDAKVNEU-MRVPVSSYSA-N 0 0 218.094 1.370 10 30 BDEERN C[C@@H]1c2ccccc2O[C@@H]1C(=O)N(C)CC#N ZINC000117775370 358452276 /nfs/dbraw/zinc/45/22/76/358452276.db2.gz CTAGSGOVZGIDIJ-SKDRFNHKSA-N 0 0 230.267 1.533 10 30 BDEERN O=C([O-])[C@H](CS)[NH2+]CCc1ccccc1 ZINC000013472454 343089553 /nfs/dbraw/zinc/08/95/53/343089553.db2.gz TZUOMPROKVAFNT-JTQLQIEISA-N 0 0 225.313 1.202 10 30 BDEERN CC(C)(C)C(=O)N1CCN(C(C)(C)C#N)CC1 ZINC000070144609 343146162 /nfs/dbraw/zinc/14/61/62/343146162.db2.gz ZSRKKLKHPWNZTA-UHFFFAOYSA-N 0 0 237.347 1.479 10 30 BDEERN Cc1ccccc1S(=O)(=O)[C@@H](C)C#N ZINC000043522996 343124938 /nfs/dbraw/zinc/12/49/38/343124938.db2.gz QNGHMBUDUYEVBR-VIFPVBQESA-N 0 0 209.270 1.681 10 30 BDEERN N#Cc1nccn1-c1nc(Cl)cs1 ZINC000165393135 343129650 /nfs/dbraw/zinc/12/96/50/343129650.db2.gz LOJHWNDJRJTQBO-UHFFFAOYSA-N 0 0 210.649 1.854 10 30 BDEERN C=CCOc1cc([N+](=O)[O-])c(C=O)cc1OC ZINC000037226410 343143825 /nfs/dbraw/zinc/14/38/25/343143825.db2.gz MUIBSYJMBZGAJK-UHFFFAOYSA-N 0 0 237.211 1.981 10 30 BDEERN CC(=C\c1ccco1)/C=N\n1cnnc1 ZINC000032307862 343232070 /nfs/dbraw/zinc/23/20/70/343232070.db2.gz URTKAHOGXVJFOY-MGBVSYIQSA-N 0 0 202.217 1.809 10 30 BDEERN COc1ccc2ccc(=O)n(CC=O)c2c1 ZINC000201429292 343379302 /nfs/dbraw/zinc/37/93/02/343379302.db2.gz UAFIPNLBRSTMSG-UHFFFAOYSA-N 0 0 217.224 1.209 10 30 BDEERN Cc1ccc(CC(=O)N[C@@H](C)/C(N)=N/O)cc1C ZINC000053140786 178520401 /nfs/dbraw/zinc/52/04/01/178520401.db2.gz PAMNZDUOVMJODB-JTQLQIEISA-N 0 0 249.314 1.097 10 30 BDEERN CCc1cc(O)c(C(=O)NO)c(CC)c1 ZINC000039101367 343384030 /nfs/dbraw/zinc/38/40/30/343384030.db2.gz GAEYIRYMIPJCOR-UHFFFAOYSA-N 0 0 209.245 1.636 10 30 BDEERN CCc1cc(CC)c(O)c(C(=O)NO)c1 ZINC000039101370 343384135 /nfs/dbraw/zinc/38/41/35/343384135.db2.gz QVCRYNPKZDXJHR-UHFFFAOYSA-N 0 0 209.245 1.636 10 30 BDEERN O=CC1CCN(Cc2cscn2)CC1 ZINC000054239114 343422667 /nfs/dbraw/zinc/42/26/67/343422667.db2.gz XGKWGCYKNKSOOF-UHFFFAOYSA-N 0 0 210.302 1.554 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)N(CC#N)C2CC2)O1 ZINC000335730873 136348750 /nfs/dbraw/zinc/34/87/50/136348750.db2.gz RBNDOHHRCYPTDL-SCZZXKLOSA-N 0 0 208.261 1.068 10 30 BDEERN C[C@H](C[C@@H]1CCCO1)NC(=O)Cc1cncnc1 ZINC000329574120 136366283 /nfs/dbraw/zinc/36/62/83/136366283.db2.gz NOGPYLNJESTSTJ-PWSUYJOCSA-N 0 0 249.314 1.933 10 30 BDEERN C[C@@H]1C[C@@H](CNC(=O)Cc2cncnc2)CCO1 ZINC000329602218 136366697 /nfs/dbraw/zinc/36/66/97/136366697.db2.gz XWTYTACDEUXILJ-MNOVXSKESA-N 0 0 249.314 1.791 10 30 BDEERN COC(=O)CCc1ccc(C#CCO)cc1 ZINC000150185229 343475343 /nfs/dbraw/zinc/47/53/43/343475343.db2.gz CMXLLLVFHJXJFJ-UHFFFAOYSA-N 0 0 218.252 1.136 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000044827839 343516707 /nfs/dbraw/zinc/51/67/07/343516707.db2.gz CZGMWCVKRVRQTB-WOPDTQHZSA-N 0 0 236.315 1.706 10 30 BDEERN CC(C)(C)NC(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000135032278 343498900 /nfs/dbraw/zinc/49/89/00/343498900.db2.gz AZZPCDMMXBHHMK-QWRGUYRKSA-N 0 0 237.347 1.573 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1ncncc1C#N ZINC000379778256 343624084 /nfs/dbraw/zinc/62/40/84/343624084.db2.gz BBFYOVQOMYSLSV-SCZZXKLOSA-N 0 0 202.261 1.371 10 30 BDEERN N#Cc1cnc(N2CCC[C@@H]2CCCO)cn1 ZINC000071178560 343625386 /nfs/dbraw/zinc/62/53/86/343625386.db2.gz XSCJLGNWASYEEF-LLVKDONJSA-N 0 0 232.287 1.090 10 30 BDEERN C#CCOc1c(C)cccc1C(=O)OC ZINC000379805992 343629769 /nfs/dbraw/zinc/62/97/69/343629769.db2.gz VMWOYBGRPAZKDX-UHFFFAOYSA-N 0 0 204.225 1.794 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000251186023 343651370 /nfs/dbraw/zinc/65/13/70/343651370.db2.gz AWAUBXYSUOBHRB-RYUDHWBXSA-N 0 0 235.331 1.233 10 30 BDEERN CCO/C=C/C(=O)c1c(C)nn(C)c1C ZINC000082556884 537806752 /nfs/dbraw/zinc/80/67/52/537806752.db2.gz SVPAOAYXDTYMDP-VOTSOKGWSA-N 0 0 208.261 1.770 10 30 BDEERN Cc1ccncc1NC(=O)C#CBr ZINC000306393645 343770317 /nfs/dbraw/zinc/77/03/17/343770317.db2.gz LDDZKRUXULPREL-UHFFFAOYSA-N 0 0 239.072 1.684 10 30 BDEERN O=CC1(COc2ccc(Cl)nn2)CC1 ZINC000409430160 343807762 /nfs/dbraw/zinc/80/77/62/343807762.db2.gz FTJIRSDQNXTDKW-UHFFFAOYSA-N 0 0 212.636 1.488 10 30 BDEERN N#CCc1cn(CCF)nc1-c1ccncc1 ZINC000409440099 343854676 /nfs/dbraw/zinc/85/46/76/343854676.db2.gz RTUWDZXHHQVFNB-UHFFFAOYSA-N 0 0 230.246 1.981 10 30 BDEERN CCn1cc(CC=O)c(-c2cccnc2)n1 ZINC000409441151 343855717 /nfs/dbraw/zinc/85/57/17/343855717.db2.gz WVSNQOBGIVIXGR-UHFFFAOYSA-N 0 0 215.256 1.706 10 30 BDEERN N#CCC(=O)N1CCOC[C@H]2CCCC[C@H]21 ZINC000409432961 343828583 /nfs/dbraw/zinc/82/85/83/343828583.db2.gz LXPJARPARAZQFY-GHMZBOCLSA-N 0 0 222.288 1.318 10 30 BDEERN N#CCC(=O)N1CCOC[C@@H]2CCCC[C@@H]21 ZINC000409432966 343828720 /nfs/dbraw/zinc/82/87/20/343828720.db2.gz LXPJARPARAZQFY-QWRGUYRKSA-N 0 0 222.288 1.318 10 30 BDEERN N#CCC(=O)N1CCOC[C@H]2CCCC[C@@H]21 ZINC000409432964 343828866 /nfs/dbraw/zinc/82/88/66/343828866.db2.gz LXPJARPARAZQFY-MNOVXSKESA-N 0 0 222.288 1.318 10 30 BDEERN NC(=NO)c1cccn2c3ccccc3nc12 ZINC000409437572 343840682 /nfs/dbraw/zinc/84/06/82/343840682.db2.gz AEPBKFLEKNIPNO-UHFFFAOYSA-N 0 0 226.239 1.582 10 30 BDEERN CC(C)(C)c1cc2n(CC#N)ccn2n1 ZINC000409437489 343843854 /nfs/dbraw/zinc/84/38/54/343843854.db2.gz HBTCIPOZBSKPCD-UHFFFAOYSA-N 0 0 202.261 1.957 10 30 BDEERN C[C@@H](S)C(=O)N1CCC(C)(C)CC1 ZINC000235257411 343884495 /nfs/dbraw/zinc/88/44/95/343884495.db2.gz YIEZBZIQHXGOSC-MRVPVSSYSA-N 0 0 201.335 1.953 10 30 BDEERN N#C[C@H](c1cccc(F)c1)N1CC(O)C1 ZINC000409441850 343861335 /nfs/dbraw/zinc/86/13/35/343861335.db2.gz RRYGZWDTZZXOJF-LLVKDONJSA-N 0 0 206.220 1.067 10 30 BDEERN C#CCn1nc(-c2ccsc2)cc1C(N)=O ZINC000409442795 343864486 /nfs/dbraw/zinc/86/44/86/343864486.db2.gz AQPCRQIUUKJCNO-UHFFFAOYSA-N 0 0 231.280 1.344 10 30 BDEERN C#CCn1nc(C(F)(F)F)cc1CC#N ZINC000409442999 343865134 /nfs/dbraw/zinc/86/51/34/343865134.db2.gz FGYRUHLZNZTRKD-UHFFFAOYSA-N 0 0 213.162 1.601 10 30 BDEERN C#C[C@@H](C)Oc1nc(N)cc(Br)n1 ZINC000235233384 343871339 /nfs/dbraw/zinc/87/13/39/343871339.db2.gz GTYRJYGTDHDEAJ-RXMQYKEDSA-N 0 0 242.076 1.222 10 30 BDEERN FCCOc1ccc(OC[C@@H]2CO2)cc1 ZINC000216806845 344153032 /nfs/dbraw/zinc/15/30/32/344153032.db2.gz VCEFHLNFKISQMJ-LLVKDONJSA-N 0 0 212.220 1.813 10 30 BDEERN Cc1nn(C)c(C)c1[C@H]1CCCN1C(=O)CC#N ZINC000408228963 344265412 /nfs/dbraw/zinc/26/54/12/344265412.db2.gz LJYVFHGMFLQAMK-LLVKDONJSA-N 0 0 246.314 1.614 10 30 BDEERN N#Cc1cc(N2CCCCN2)ccc1[N+](=O)[O-] ZINC000400293578 344463395 /nfs/dbraw/zinc/46/33/95/344463395.db2.gz OANXOGCDHFEJPX-UHFFFAOYSA-N 0 0 232.243 1.571 10 30 BDEERN Cc1nc(C)n(C[C@@H]2CCCN(CC#N)C2)n1 ZINC000105885073 344471230 /nfs/dbraw/zinc/47/12/30/344471230.db2.gz MERGYMVGXBYLKG-GFCCVEGCSA-N 0 0 233.319 1.131 10 30 BDEERN Cc1nccc(CN[C@@H]2CCCC[C@H]2C#N)n1 ZINC000054825891 344472522 /nfs/dbraw/zinc/47/25/22/344472522.db2.gz WFUYTCCTRNFOBX-WCQYABFASA-N 0 0 230.315 1.957 10 30 BDEERN C#C[C@H](Cc1ccc(Br)cc1)NN ZINC000166106523 344527049 /nfs/dbraw/zinc/52/70/49/344527049.db2.gz LSCORJUOFTVGJL-SNVBAGLBSA-N 0 0 239.116 1.457 10 30 BDEERN CC(C)(C)[S@@](=O)/N=C/[C@@H]1CCOC1 ZINC000220657740 344563296 /nfs/dbraw/zinc/56/32/96/344563296.db2.gz ZWZQRMRGSYZMMW-KQIIQYQISA-N 0 0 203.307 1.556 10 30 BDEERN N#C[C@]1(Br)CCCOCC1 ZINC000127639782 344582541 /nfs/dbraw/zinc/58/25/41/344582541.db2.gz IXBUDXXFICTQNA-ZETCQYMHSA-N 0 0 204.067 1.844 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ccc1CO ZINC000396089839 344598869 /nfs/dbraw/zinc/59/88/69/344598869.db2.gz WNWRZPYTSVDCTJ-UHFFFAOYSA-N 0 0 217.146 1.949 10 30 BDEERN O=CCCN1CCCOc2ccccc21 ZINC000227609402 344587298 /nfs/dbraw/zinc/58/72/98/344587298.db2.gz LETKBSPRQHRUCF-UHFFFAOYSA-N 0 0 205.257 1.865 10 30 BDEERN BrC#CC#CBr ZINC000111340309 344588401 /nfs/dbraw/zinc/58/84/01/344588401.db2.gz WTNKPRUJYFZQFT-UHFFFAOYSA-N 0 0 207.852 1.698 10 30 BDEERN O=CCN1C(=O)CCc2ccc(F)cc21 ZINC000050129085 344645127 /nfs/dbraw/zinc/64/51/27/344645127.db2.gz DECYANXPMGIDEF-UHFFFAOYSA-N 0 0 207.204 1.304 10 30 BDEERN O=CCn1ccc2ccc([N+](=O)[O-])cc21 ZINC000050130410 344646810 /nfs/dbraw/zinc/64/68/10/344646810.db2.gz OZMZLDIUJGIKJG-UHFFFAOYSA-N 0 0 204.185 1.748 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)NCc1cc(C#N)ccc1F ZINC000176343605 344726282 /nfs/dbraw/zinc/72/62/82/344726282.db2.gz QMOQQUDHEPGCAF-QPUJVOFHSA-N 0 0 247.273 1.905 10 30 BDEERN N#Cc1oc2ccccc2c1OCC=O ZINC000135525454 344742062 /nfs/dbraw/zinc/74/20/62/344742062.db2.gz DROWAOXKPAAHOO-UHFFFAOYSA-N 0 0 201.181 1.882 10 30 BDEERN Cc1nocc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000259971230 344702873 /nfs/dbraw/zinc/70/28/73/344702873.db2.gz SWQQHAAKFJPYDX-WPRPVWTQSA-N 0 0 219.244 1.405 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1ccco1 ZINC000260072455 344706803 /nfs/dbraw/zinc/70/68/03/344706803.db2.gz PYKLIEOVDQGLDY-GXSJLCMTSA-N 0 0 218.256 1.631 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1CN ZINC000238626664 344707913 /nfs/dbraw/zinc/70/79/13/344707913.db2.gz OVVRDDJNNKESTA-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN CN(C)/C=N/C(=O)c1cccc2ncccc21 ZINC000117828445 344757217 /nfs/dbraw/zinc/75/72/17/344757217.db2.gz RBFWHONQRBMPCR-OQLLNIDSSA-N 0 0 227.267 1.965 10 30 BDEERN CCC[C@@H]1C[C@H](OS(C)(=O)=O)CCO1 ZINC000166194888 344779509 /nfs/dbraw/zinc/77/95/09/344779509.db2.gz JWXFZRFTECASJX-RKDXNWHRSA-N 0 0 222.306 1.310 10 30 BDEERN COc1ccc2c(c1)[C@H](OS(C)(=O)=O)CC2 ZINC000166230365 344807218 /nfs/dbraw/zinc/80/72/18/344807218.db2.gz YMRMBKHOTHCQCQ-LLVKDONJSA-N 0 0 242.296 1.659 10 30 BDEERN N/C(=N\O)Nc1cc(F)c(F)c(F)c1 ZINC000061123245 344857507 /nfs/dbraw/zinc/85/75/07/344857507.db2.gz UMJNSSXSBXRJLO-UHFFFAOYSA-N 0 0 205.139 1.220 10 30 BDEERN C[C@@H](S)C(=O)N1CCCSCC1 ZINC000235259185 344859528 /nfs/dbraw/zinc/85/95/28/344859528.db2.gz CFPGDZYXIXPAPZ-SSDOTTSWSA-N 0 0 205.348 1.270 10 30 BDEERN C[C@@H](S)C(=O)N(C)[C@@H]1CCSC1 ZINC000235254547 344861482 /nfs/dbraw/zinc/86/14/82/344861482.db2.gz DKEJJJPTFIHZIK-RNFRBKRXSA-N 0 0 205.348 1.269 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@@H](C)[C@@H]1C ZINC000235549789 344937810 /nfs/dbraw/zinc/93/78/10/344937810.db2.gz OGRFVIRICAHKLA-FXQIFTODSA-N 0 0 219.375 1.657 10 30 BDEERN C[C@H](S)C(=O)N1CCc2ccccc21 ZINC000235550304 344938130 /nfs/dbraw/zinc/93/81/30/344938130.db2.gz SEGWOKNHRCZWPR-QMMMGPOBSA-N 0 0 207.298 1.894 10 30 BDEERN COC(=O)[C@@]1(C)O[C@@]1(C)C(C)(C)OC ZINC000300995315 537876663 /nfs/dbraw/zinc/87/66/63/537876663.db2.gz MDWMAHZJBIQHIW-ZJUUUORDSA-N 0 0 202.250 1.132 10 30 BDEERN C[C@H](S)C(=O)NC1C(C)(C)C1(C)C ZINC000235552670 344939058 /nfs/dbraw/zinc/93/90/58/344939058.db2.gz QCEQUQGFKSUHRU-LURJTMIESA-N 0 0 201.335 1.856 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCC(C)(C)C1 ZINC000235562008 344943823 /nfs/dbraw/zinc/94/38/23/344943823.db2.gz ZQZAFJXYHHNGHT-YUMQZZPRSA-N 0 0 201.335 2.000 10 30 BDEERN COC(=O)c1cccnc1CN(C)C[C@@H](C)C#N ZINC000305977792 344945405 /nfs/dbraw/zinc/94/54/05/344945405.db2.gz QWBWLIGQMNZBLN-JTQLQIEISA-N 0 0 247.298 1.460 10 30 BDEERN CC(C)(C)OC(=O)N1CC2(CC[C@H]2C=O)C1 ZINC000238176773 344982556 /nfs/dbraw/zinc/98/25/56/344982556.db2.gz LKQWMJOUDZLUOM-VIFPVBQESA-N 0 0 225.288 1.832 10 30 BDEERN N#CCc1nc(OC(F)(F)F)ccc1O ZINC000238721228 344983665 /nfs/dbraw/zinc/98/36/65/344983665.db2.gz SKAMJDWSYDAARP-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)c(N)n1 ZINC000238622011 345093911 /nfs/dbraw/zinc/09/39/11/345093911.db2.gz PREVUMAREVRNJZ-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN CCCN(CC#N)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000408327379 345170076 /nfs/dbraw/zinc/17/00/76/345170076.db2.gz CHUNYNVYOIXAJL-GHMZBOCLSA-N 0 0 224.304 1.564 10 30 BDEERN CCCN(CC#N)C(=O)[C@@H]1CCCO[C@H]1C ZINC000408327384 345170111 /nfs/dbraw/zinc/17/01/11/345170111.db2.gz CHUNYNVYOIXAJL-WDEREUQCSA-N 0 0 224.304 1.564 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1=CCOCC1 ZINC000408313799 345124781 /nfs/dbraw/zinc/12/47/81/345124781.db2.gz MZZDHXXXERQOME-QWRGUYRKSA-N 0 0 220.272 1.142 10 30 BDEERN C#CC[C@@H](N)C(=O)c1cc(C)cc(C)c1 ZINC000226825979 345244491 /nfs/dbraw/zinc/24/44/91/345244491.db2.gz XGMLKKRSQZYNNC-GFCCVEGCSA-N 0 0 201.269 1.837 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ncc1[N+](=O)[O-] ZINC000390238402 345304629 /nfs/dbraw/zinc/30/46/29/345304629.db2.gz GTXJQUKOZVILRI-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN COCc1nc(CNCC(C)(C)C#N)cs1 ZINC000134976369 345427874 /nfs/dbraw/zinc/42/78/74/345427874.db2.gz NRRZWJUMCQUDGR-UHFFFAOYSA-N 0 0 239.344 1.929 10 30 BDEERN CCOC(=O)[C@@H](C#N)CCc1cccnc1 ZINC000136063671 345472540 /nfs/dbraw/zinc/47/25/40/345472540.db2.gz SQLATHLCIOXLDN-LLVKDONJSA-N 0 0 218.256 1.717 10 30 BDEERN CCOC(=O)C#Cc1ccc(NC)c(N)c1 ZINC000675079240 537901047 /nfs/dbraw/zinc/90/10/47/537901047.db2.gz RXYKGRIMSDUMQW-UHFFFAOYSA-N 0 0 218.256 1.225 10 30 BDEERN Cc1cc(Nc2nccnc2C#N)nn1C ZINC000092826138 345645010 /nfs/dbraw/zinc/64/50/10/345645010.db2.gz ZFQAQMUWUIQUNF-UHFFFAOYSA-N 0 0 214.232 1.134 10 30 BDEERN N#Cc1c(O[C@H]2CCOC2)cccc1[N+](=O)[O-] ZINC000114242346 345755571 /nfs/dbraw/zinc/75/55/71/345755571.db2.gz XIETVNUWCAIFFA-QMMMGPOBSA-N 0 0 234.211 1.634 10 30 BDEERN C/C(=N/C#N)N[C@@H]1COCO[C@@H]1c1ccccc1 ZINC000034279475 345820958 /nfs/dbraw/zinc/82/09/58/345820958.db2.gz VHDZCBSHYLUHGA-CHWSQXEVSA-N 0 0 245.282 1.590 10 30 BDEERN N#Cc1nccc(F)c1Br ZINC000307506750 345804196 /nfs/dbraw/zinc/80/41/96/345804196.db2.gz MCGNXYRPZRMYSE-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN C=CC[C@H]([C@H](C)O)S(=O)(=O)c1ccccc1 ZINC000196373005 345840715 /nfs/dbraw/zinc/84/07/15/345840715.db2.gz VIXMDAPAOKIICB-CMPLNLGQSA-N 0 0 240.324 1.786 10 30 BDEERN C=CCC[C@](C)(C(=O)OCC)S(C)(=O)=O ZINC000143708467 345867105 /nfs/dbraw/zinc/86/71/05/345867105.db2.gz BBWWFZWFWHKJHO-SNVBAGLBSA-N 0 0 234.317 1.319 10 30 BDEERN N#CCc1csc(C[C@H]2CCCO2)n1 ZINC000061798164 345949750 /nfs/dbraw/zinc/94/97/50/345949750.db2.gz MSZXFEAZCOKFHZ-SECBINFHSA-N 0 0 208.286 1.931 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000586522604 346034199 /nfs/dbraw/zinc/03/41/99/346034199.db2.gz CBGLBHMUOGNHLU-HOSYDEDBSA-N 0 0 224.304 1.346 10 30 BDEERN C#C[C@H](NN)c1ccoc1Br ZINC000236205537 346210084 /nfs/dbraw/zinc/21/00/84/346210084.db2.gz BZHWDARRCHIODK-LURJTMIESA-N 0 0 215.050 1.180 10 30 BDEERN C#CCOc1ncc(Br)cc1N ZINC000236323677 346225956 /nfs/dbraw/zinc/22/59/56/346225956.db2.gz IJBAMEQIVGKYTG-UHFFFAOYSA-N 0 0 227.061 1.438 10 30 BDEERN C[C@H](C(=O)C1=CCCCCC1)S(C)(=O)=O ZINC000167648640 346297890 /nfs/dbraw/zinc/29/78/90/346297890.db2.gz IGXCGQOCVFEUCJ-SECBINFHSA-N 0 0 230.329 1.879 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000587313317 346359437 /nfs/dbraw/zinc/35/94/37/346359437.db2.gz FPCOOERXLHIFKK-RYUDHWBXSA-N 0 0 231.299 1.977 10 30 BDEERN CCCC(=O)NCc1ccc(C#CCCO)cc1 ZINC000049589123 168552376 /nfs/dbraw/zinc/55/23/76/168552376.db2.gz MCMKEXCEYORHFQ-UHFFFAOYSA-N 0 0 245.322 1.837 10 30 BDEERN C#CC[C@H](N)C(=O)c1cc(F)cc(F)c1 ZINC000226829689 346499573 /nfs/dbraw/zinc/49/95/73/346499573.db2.gz XSLVWKCHKYMDLN-JTQLQIEISA-N 0 0 209.195 1.498 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H]2C#N)nn1 ZINC000309546107 347097527 /nfs/dbraw/zinc/09/75/27/347097527.db2.gz ZWUOWRFTKGFETM-PSASIEDQSA-N 0 0 213.244 1.452 10 30 BDEERN C=CCn1ncc2c1nc(Cl)[nH]c2=O ZINC000725242459 537985117 /nfs/dbraw/zinc/98/51/17/537985117.db2.gz HLXPBAQJWMMEBE-UHFFFAOYSA-N 0 0 210.624 1.371 10 30 BDEERN COc1ccc2[nH]c(=O)c(C#N)c(C#N)c2c1 ZINC000169410378 346759737 /nfs/dbraw/zinc/75/97/37/346759737.db2.gz GUZIYVIAQAAGKF-UHFFFAOYSA-N 0 0 225.207 1.280 10 30 BDEERN Cc1nc(C#N)sc1-c1cncnc1 ZINC000669380384 537986540 /nfs/dbraw/zinc/98/65/40/537986540.db2.gz LMZIESRQZIHFQC-UHFFFAOYSA-N 0 0 202.242 1.780 10 30 BDEERN C=CC[C@H]([C@@H](C)O)S(=O)(=O)c1ccccc1 ZINC000196373014 347654164 /nfs/dbraw/zinc/65/41/64/347654164.db2.gz VIXMDAPAOKIICB-ZYHUDNBSSA-N 0 0 240.324 1.786 10 30 BDEERN CN(CC=O)C(=S)Nc1ccccc1 ZINC000200257877 347803249 /nfs/dbraw/zinc/80/32/49/347803249.db2.gz BBVAXMZBRGBLBT-UHFFFAOYSA-N 0 0 208.286 1.514 10 30 BDEERN O=[N+]([O-])c1ccc(/N=C/NO)c(-c2ncno2)c1 ZINC000200026117 347786579 /nfs/dbraw/zinc/78/65/79/347786579.db2.gz DBKDWCKOBMEJLE-UHFFFAOYSA-N 0 0 249.186 1.283 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCCC[C@@H](SC)C1 ZINC000593743583 347935168 /nfs/dbraw/zinc/93/51/68/347935168.db2.gz KHPLQZOBYDQYLK-NXEZZACHSA-N 0 0 229.345 1.843 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@@H](SC)C1 ZINC000593743586 347935255 /nfs/dbraw/zinc/93/52/55/347935255.db2.gz KHPLQZOBYDQYLK-ZJUUUORDSA-N 0 0 229.345 1.843 10 30 BDEERN COc1ccc(OCCCCC(=O)NO)cc1 ZINC000211555767 187388279 /nfs/dbraw/zinc/38/82/79/187388279.db2.gz XFQXMCSGVBWWGE-UHFFFAOYSA-N 0 0 239.271 1.750 10 30 BDEERN C[C@H](CN[C@@H]1CCCC[C@@H]1C#N)S(C)(=O)=O ZINC000595690000 348315516 /nfs/dbraw/zinc/31/55/16/348315516.db2.gz OFHKUMIVAMETAE-GMTAPVOTSA-N 0 0 244.360 1.091 10 30 BDEERN Cc1ccnc(Sc2nccnc2C#N)n1 ZINC000054380808 179464318 /nfs/dbraw/zinc/46/43/18/179464318.db2.gz IKSQICORWIBXFE-UHFFFAOYSA-N 0 0 229.268 1.598 10 30 BDEERN Cc1ccnc(SC[C@@](C)(N)C#N)n1 ZINC000051332262 179465214 /nfs/dbraw/zinc/46/52/14/179465214.db2.gz VFUAAOMWJPZQGW-VIFPVBQESA-N 0 0 208.290 1.118 10 30 BDEERN CC(=O)CC(=O)N(CCC#N)Cc1cccnc1 ZINC000019814289 187418193 /nfs/dbraw/zinc/41/81/93/187418193.db2.gz SPJHZQFEADYXDJ-UHFFFAOYSA-N 0 0 245.282 1.303 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CC(n2cccn2)C1 ZINC000599303570 349142049 /nfs/dbraw/zinc/14/20/49/349142049.db2.gz MKEJTEWKEGVLSH-UHFFFAOYSA-N 0 0 246.314 1.596 10 30 BDEERN Cc1nccnc1-c1cc(CS)no1 ZINC000725252181 538032185 /nfs/dbraw/zinc/03/21/85/538032185.db2.gz GVYQOMMAQAPTJI-UHFFFAOYSA-N 0 0 207.258 1.870 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ccncc1C#N ZINC000309030227 349315705 /nfs/dbraw/zinc/31/57/05/349315705.db2.gz DEOQFIPVYPIQFP-WPRPVWTQSA-N 0 0 203.245 1.543 10 30 BDEERN Cc1nc(C)n(-c2ccc(N)cc2C#N)n1 ZINC000041062641 179921257 /nfs/dbraw/zinc/92/12/57/179921257.db2.gz WGOCWTWCTIAGCC-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN CCOC(C#C[C@@H]1CCCC[C@H]1O)OCC ZINC000725254253 538044656 /nfs/dbraw/zinc/04/46/56/538044656.db2.gz ZETMCYZILSDDNE-NWDGAFQWSA-N 0 0 226.316 1.940 10 30 BDEERN C[C@@H]1CCN(c2cccnc2C#N)C[C@H]1O ZINC000299917161 350038427 /nfs/dbraw/zinc/03/84/27/350038427.db2.gz TZKUINRRAPMHAO-BXKDBHETSA-N 0 0 217.272 1.160 10 30 BDEERN Cc1nc(N2CCOCC2)sc1/C=N/O ZINC000057324137 180002569 /nfs/dbraw/zinc/00/25/69/180002569.db2.gz ZXZQUXRYRBTMJR-UXBLZVDNSA-N 0 0 227.289 1.096 10 30 BDEERN O=CC[C@@H](O)c1ccc2ccccc2n1 ZINC000159390694 350093285 /nfs/dbraw/zinc/09/32/85/350093285.db2.gz BYTIDXXYKUAPAL-GFCCVEGCSA-N 0 0 201.225 1.857 10 30 BDEERN CCOC(=O)c1ccc2c(cnn2CCC=O)c1 ZINC000038998908 350113987 /nfs/dbraw/zinc/11/39/87/350113987.db2.gz VDRCYOOQHVDCBT-UHFFFAOYSA-N 0 0 246.266 1.802 10 30 BDEERN C[C@@H](CC=O)NC(=O)OCc1ccccc1 ZINC000038997629 350114461 /nfs/dbraw/zinc/11/44/61/350114461.db2.gz GCNIBYAYUBSQCC-JTQLQIEISA-N 0 0 221.256 1.890 10 30 BDEERN C=C[C@](C)(CCCC(C)(C)O)C[C@H](O)CO ZINC000197164146 350139968 /nfs/dbraw/zinc/13/99/68/350139968.db2.gz XVLSCNBCEDRLQV-WCQYABFASA-N 0 0 230.348 1.863 10 30 BDEERN COC(=O)C/N=C/c1cccc(OC)c1 ZINC000220129799 350164396 /nfs/dbraw/zinc/16/43/96/350164396.db2.gz CIYXPFVALZHJJN-KPKJPENVSA-N 0 0 207.229 1.287 10 30 BDEERN Cn1c(=O)ccc2cc(OCCC=O)ccc21 ZINC000220835507 350188283 /nfs/dbraw/zinc/18/82/83/350188283.db2.gz DOOKVFPEOFCZJB-UHFFFAOYSA-N 0 0 231.251 1.506 10 30 BDEERN Cc1nccc(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000054825888 180192594 /nfs/dbraw/zinc/19/25/94/180192594.db2.gz MJKAJFAFKYYSDM-JQWIXIFHSA-N 0 0 216.288 1.567 10 30 BDEERN Cc1nccn1CCN(CCC#N)C(C)C ZINC000042530824 180252170 /nfs/dbraw/zinc/25/21/70/180252170.db2.gz BSBZHNXVORGLFF-UHFFFAOYSA-N 0 0 220.320 1.816 10 30 BDEERN Cc1nccn1CCOc1ccc(C#N)cc1N ZINC000049329286 180261159 /nfs/dbraw/zinc/26/11/59/180261159.db2.gz KSHXFFODXGKRPS-UHFFFAOYSA-N 0 0 242.282 1.724 10 30 BDEERN C[C@H]1CC[C@@H](NC(=O)C#CBr)CO1 ZINC000401332319 350320115 /nfs/dbraw/zinc/32/01/15/350320115.db2.gz CXBPOELBZSZPHL-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NCC1CC1 ZINC000037946979 180347046 /nfs/dbraw/zinc/34/70/46/180347046.db2.gz HQLHIWRZBQVIIH-LLVKDONJSA-N 0 0 218.304 1.601 10 30 BDEERN Cc1nn(C)c(N(CCCO)C(C)C)c1C#N ZINC000104320244 180352610 /nfs/dbraw/zinc/35/26/10/180352610.db2.gz QDHVRFNXYROXSC-UHFFFAOYSA-N 0 0 236.319 1.197 10 30 BDEERN C[C@@H]1[C@@H](C)CCC[N@@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000725265208 538092137 /nfs/dbraw/zinc/09/21/37/538092137.db2.gz OALRIRUVZQKGEB-ZFDZMSFRSA-N 0 0 235.327 1.973 10 30 BDEERN Cc1nn(C)c(Sc2nncs2)c1C#N ZINC000104327015 180361630 /nfs/dbraw/zinc/36/16/30/180361630.db2.gz ATAQSKLODWNUIH-UHFFFAOYSA-N 0 0 237.313 1.603 10 30 BDEERN Cc1nn(CC[C@@H](C#N)NC2CC2)c(C)c1C ZINC000062440446 180388686 /nfs/dbraw/zinc/38/86/86/180388686.db2.gz WTVKXLVCNBQPGS-ZDUSSCGKSA-N 0 0 232.331 1.843 10 30 BDEERN Cc1nnc(C)n1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000006687156 180399264 /nfs/dbraw/zinc/39/92/64/180399264.db2.gz GOBVOZGRXBOYTP-BJMVGYQFSA-N 0 0 235.203 1.278 10 30 BDEERN N#Cc1ccc([C@@H]2COCCN(C(N)=O)C2)cc1 ZINC000616596158 350630333 /nfs/dbraw/zinc/63/03/33/350630333.db2.gz ZLFJCIWHUWIUNB-LBPRGKRZSA-N 0 0 245.282 1.053 10 30 BDEERN N#Cc1nc(NC[C@@H](O)C2CC2)ccc1[N+](=O)[O-] ZINC000236552662 187457649 /nfs/dbraw/zinc/45/76/49/187457649.db2.gz NZPGYSIOHDFTSA-SNVBAGLBSA-N 0 0 248.242 1.044 10 30 BDEERN CNC(=NN)c1cccc(Br)c1F ZINC000234515067 350699019 /nfs/dbraw/zinc/69/90/19/350699019.db2.gz QMZBBWGMBZBVSA-UHFFFAOYSA-N 0 0 246.083 1.428 10 30 BDEERN N#Cc1ccccc1[C@@H]1CCCN1C(N)=O ZINC000616610027 350807962 /nfs/dbraw/zinc/80/79/62/350807962.db2.gz KPSNVSZZNIOEDP-NSHDSACASA-N 0 0 215.256 1.774 10 30 BDEERN O=C[C@]1([C@@H]2CCC[C@H]2O)CCCS1 ZINC000306735658 350905557 /nfs/dbraw/zinc/90/55/57/350905557.db2.gz WJAPLACEGKQYSD-BBBLOLIVSA-N 0 0 200.303 1.612 10 30 BDEERN Cc1occc1-c1cc(N)n(CCC#N)n1 ZINC000037295055 180535071 /nfs/dbraw/zinc/53/50/71/180535071.db2.gz WWIPBSJFKKDYQA-UHFFFAOYSA-N 0 0 216.244 1.947 10 30 BDEERN O=C(C1=COCC1)C1(O)CCCCCC1 ZINC000306723910 350891354 /nfs/dbraw/zinc/89/13/54/350891354.db2.gz HVAQTOXOHMMIJK-UHFFFAOYSA-N 0 0 210.273 1.945 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)NCCF ZINC000222486128 350971530 /nfs/dbraw/zinc/97/15/30/350971530.db2.gz NQBQYXPGPWWAIX-IUCAKERBSA-N 0 0 213.256 1.337 10 30 BDEERN O=CC1CCN(Cc2cncs2)CC1 ZINC000159767090 350991119 /nfs/dbraw/zinc/99/11/19/350991119.db2.gz UJWZTKPTYGEXSI-UHFFFAOYSA-N 0 0 210.302 1.554 10 30 BDEERN C[C@@H]1CCC[C@H](NC(=O)CS)[C@H]1C ZINC000251953176 362995936 /nfs/dbraw/zinc/99/59/36/362995936.db2.gz XACHVVOLMVLXGR-VGMNWLOBSA-N 0 0 201.335 1.857 10 30 BDEERN C=C(Br)CN[S@](=O)CC ZINC000306805727 351056979 /nfs/dbraw/zinc/05/69/79/351056979.db2.gz IEJIOCNIEVQJNS-SECBINFHSA-N 0 0 212.112 1.168 10 30 BDEERN COC(=O)N1CCNC[C@@H]1c1cccc(C#N)c1 ZINC000616636344 351124351 /nfs/dbraw/zinc/12/43/51/351124351.db2.gz JUINMBMFDVBHMY-GFCCVEGCSA-N 0 0 245.282 1.271 10 30 BDEERN N#Cc1ccccc1[C@@H]1CN(C(N)=O)CCCO1 ZINC000616650241 351173200 /nfs/dbraw/zinc/17/32/00/351173200.db2.gz BRVDVRDRQDUUIX-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN CC(=O)N1CCN[C@@H](c2ccc(C#N)cc2)C1 ZINC000616653726 351193862 /nfs/dbraw/zinc/19/38/62/351193862.db2.gz GKKFZHCUKRUGRD-CYBMUJFWSA-N 0 0 229.283 1.051 10 30 BDEERN CS(=O)(=O)c1ccc(SCCC=O)cc1 ZINC000063131537 351246416 /nfs/dbraw/zinc/24/64/16/351246416.db2.gz IRNFEZOBOBIKTR-UHFFFAOYSA-N 0 0 244.337 1.771 10 30 BDEERN CC(=O)N1CCOCC[C@H]1c1ccc(C#N)cc1 ZINC000616656156 351202437 /nfs/dbraw/zinc/20/24/37/351202437.db2.gz KZUJOJRUEBNWJY-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CC(=O)N1CCO[C@H](c2ccc(C#N)cc2)CC1 ZINC000616665627 351223251 /nfs/dbraw/zinc/22/32/51/351223251.db2.gz PFWJEDSYGCQSAZ-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CC[C@@H](C#N)C(=O)N[C@H](C)c1ncc(C)o1 ZINC000231744871 351288150 /nfs/dbraw/zinc/28/81/50/351288150.db2.gz IQNMVQNSQCSUIM-BDAKNGLRSA-N 0 0 221.260 1.710 10 30 BDEERN N#C[C@@H]1CCC[C@H]1Nc1ncc(F)cn1 ZINC000379924176 351288646 /nfs/dbraw/zinc/28/86/46/351288646.db2.gz JZJAQRVWOAUSRV-IONNQARKSA-N 0 0 206.224 1.720 10 30 BDEERN N#C[C@H]1CCC[C@H]1Nc1ncc(F)cn1 ZINC000379924177 351289450 /nfs/dbraw/zinc/28/94/50/351289450.db2.gz JZJAQRVWOAUSRV-VXNVDRBHSA-N 0 0 206.224 1.720 10 30 BDEERN Cc1cc(C#N)nc(NCC[C@@H]2CCCO2)n1 ZINC000231899668 351440664 /nfs/dbraw/zinc/44/06/64/351440664.db2.gz VQSNLPFTJATXGX-NSHDSACASA-N 0 0 232.287 1.638 10 30 BDEERN CCOC(=O)c1cc(C#N)c(Cl)cn1 ZINC000307164748 351530810 /nfs/dbraw/zinc/53/08/10/351530810.db2.gz HKEBCEMDBRXTBI-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN C#C[C@H](C)Nc1ncc(Br)c(C)n1 ZINC000307204224 351606680 /nfs/dbraw/zinc/60/66/80/351606680.db2.gz GCJPFTVMKYFUSU-LURJTMIESA-N 0 0 240.104 1.981 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)[C@@H](C)[C@@H]1C ZINC000307205685 351607885 /nfs/dbraw/zinc/60/78/85/351607885.db2.gz HQHHWFRVBYXYAF-KZVJFYERSA-N 0 0 201.335 1.808 10 30 BDEERN N#CC1(CO)CC(Cc2ccccn2)C1 ZINC000606302291 351553568 /nfs/dbraw/zinc/55/35/68/351553568.db2.gz KPMSSKQDLZLQKN-UHFFFAOYSA-N 0 0 202.257 1.536 10 30 BDEERN COc1cc(C#N)ccc1CNC(=O)C1CCC1 ZINC000725269362 538101327 /nfs/dbraw/zinc/10/13/27/538101327.db2.gz SMZNHYMRQLPBMB-UHFFFAOYSA-N 0 0 244.294 1.983 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@](C#N)(CO)C1 ZINC000307281897 351845033 /nfs/dbraw/zinc/84/50/33/351845033.db2.gz HYHLNEMZYSJADY-LLVKDONJSA-N 0 0 226.276 1.129 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CSC1(C)C ZINC000307308868 351950288 /nfs/dbraw/zinc/95/02/88/351950288.db2.gz FANHAFBPFISQDB-RITPCOANSA-N 0 0 205.348 1.315 10 30 BDEERN N#C[C@H]1COCCN1C[C@H]1Cc2ccccc21 ZINC000287922002 352137463 /nfs/dbraw/zinc/13/74/63/352137463.db2.gz WEFMAZNZOUUJRR-OLZOCXBDSA-N 0 0 228.295 1.551 10 30 BDEERN CCC(C#N)(CC)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000044764580 352392377 /nfs/dbraw/zinc/39/23/77/352392377.db2.gz AKMCMXORVDBGPQ-QWRGUYRKSA-N 0 0 238.331 1.952 10 30 BDEERN C[C@H]1C[C@H](NC(=O)CS)C[C@@H](C)C1 ZINC000252171979 363188808 /nfs/dbraw/zinc/18/88/08/363188808.db2.gz RIQZAJZUSOVGIO-BRPSZJMVSA-N 0 0 201.335 1.857 10 30 BDEERN C[C@](O)(C=O)c1c(F)cccc1Cl ZINC000307447679 352602775 /nfs/dbraw/zinc/60/27/75/352602775.db2.gz JEGLBFFISYNTIC-VIFPVBQESA-N 0 0 202.612 1.886 10 30 BDEERN C[C@H](C#N)OC(=O)C1(Br)CCC1 ZINC000307400943 352578225 /nfs/dbraw/zinc/57/82/25/352578225.db2.gz ANNKQPPXUSRXBF-ZCFIWIBFSA-N 0 0 232.077 1.759 10 30 BDEERN N#Cc1c(Cl)nsc1N[C@H]1C[C@@H]1CO ZINC000307506816 352631660 /nfs/dbraw/zinc/63/16/60/352631660.db2.gz YTISFVXFEXMSLI-XINAWCOVSA-N 0 0 229.692 1.461 10 30 BDEERN N/C(CCOCCOCc1ccccc1)=N/O ZINC000307517644 352633109 /nfs/dbraw/zinc/63/31/09/352633109.db2.gz XJVMWUPDJGVHET-UHFFFAOYSA-N 0 0 238.287 1.356 10 30 BDEERN C#CC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000307522687 352636290 /nfs/dbraw/zinc/63/62/90/352636290.db2.gz HZJAPDHJPGFHDT-JTQLQIEISA-N 0 0 237.299 1.836 10 30 BDEERN Cc1ccc(/C=C(/[NH3+])C(=O)[O-])cc1C#N ZINC000307690951 352935490 /nfs/dbraw/zinc/93/54/90/352935490.db2.gz NSZZSCOBMRLJNY-BJMVGYQFSA-N 0 0 202.213 1.251 10 30 BDEERN Cn1cc([C@@H]2CCCN2CC2(C#N)CC2)cn1 ZINC000334316105 352947492 /nfs/dbraw/zinc/94/74/92/352947492.db2.gz OJNYNBWVBDGWOT-LBPRGKRZSA-N 0 0 230.315 1.861 10 30 BDEERN CNC(=S)N/N=C/c1ccsc1C ZINC000307333255 353069017 /nfs/dbraw/zinc/06/90/17/353069017.db2.gz FQKQMGDIWFLZGB-BJMVGYQFSA-N 0 0 213.331 1.484 10 30 BDEERN COc1cncc(C#N)c1C(F)(F)F ZINC000306930978 353045628 /nfs/dbraw/zinc/04/56/28/353045628.db2.gz CEJSRDILEQQPSQ-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC#CC[C@H](NN)c1ccncc1Cl ZINC000129402616 353047416 /nfs/dbraw/zinc/04/74/16/353047416.db2.gz MEYJDVLTDVDVBO-JTQLQIEISA-N 0 0 209.680 1.653 10 30 BDEERN N#C[C@@]1(c2ccc(N)cc2)CCCOC1 ZINC000536949869 323952033 /nfs/dbraw/zinc/95/20/33/323952033.db2.gz GQTHGVSEHXJHJA-LBPRGKRZSA-N 0 0 202.257 1.841 10 30 BDEERN CC[C@@H](S)C(=O)N[C@H]1CCC1(C)C ZINC000307719317 353109161 /nfs/dbraw/zinc/10/91/61/353109161.db2.gz MQPFQRMDPPILGQ-SFYZADRCSA-N 0 0 201.335 2.000 10 30 BDEERN CCN1CCO[C@@H](CNc2cccnc2C#N)C1 ZINC000160039306 353111720 /nfs/dbraw/zinc/11/17/20/353111720.db2.gz RSLUVROGFBULHQ-NSHDSACASA-N 0 0 246.314 1.086 10 30 BDEERN N#Cc1cc(I)cnc1F ZINC000307524789 353080531 /nfs/dbraw/zinc/08/05/31/353080531.db2.gz DXYFSBCEMPNBEI-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN CCOc1cccc(Cl)c1/C(N)=N/O ZINC000052906782 353131858 /nfs/dbraw/zinc/13/18/58/353131858.db2.gz XNWRVTDTFGWQBZ-UHFFFAOYSA-N 0 0 214.652 1.833 10 30 BDEERN CC(=O)N1CCCCC[C@H]1C#CC[NH+](C)C ZINC000026954234 188059750 /nfs/dbraw/zinc/05/97/50/188059750.db2.gz CIIJPJHDTOIAHZ-ZDUSSCGKSA-N 0 0 222.332 1.343 10 30 BDEERN C#Cc1cccc(NC(=O)c2c[nH]nc2N)c1 ZINC000034976321 188060394 /nfs/dbraw/zinc/06/03/94/188060394.db2.gz GMXUIZSKFZYDDS-UHFFFAOYSA-N 0 0 226.239 1.226 10 30 BDEERN C=C(C)C(=O)NCCc1nc2ccccc2n1C ZINC000035144446 188060451 /nfs/dbraw/zinc/06/04/51/188060451.db2.gz VNQANFFDPQQPGC-UHFFFAOYSA-N 0 0 243.310 1.808 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCS[C@@H](C)C1 ZINC000123381387 353153144 /nfs/dbraw/zinc/15/31/44/353153144.db2.gz NRSSFOHTKCWXDD-IUCAKERBSA-N 0 0 212.318 1.500 10 30 BDEERN CC#CC#C/C=C1\C=C[C@]2(CCCO2)O1 ZINC000005158073 188082277 /nfs/dbraw/zinc/08/22/77/188082277.db2.gz WTRXKCNFPMTAJV-WHGQRRHOSA-N 0 0 200.237 1.990 10 30 BDEERN C#CC[NH2+]Cc1c(C)nc2sc(C)cn21 ZINC000036820433 188104075 /nfs/dbraw/zinc/10/40/75/188104075.db2.gz BXBBAPVQPRTXAI-UHFFFAOYSA-N 0 0 219.313 1.735 10 30 BDEERN C=CCc1c(C)nc(SCC#N)[nH]c1=O ZINC000020294591 188108627 /nfs/dbraw/zinc/10/86/27/188108627.db2.gz UGPPXRBQLLSNRZ-UHFFFAOYSA-N 0 0 221.285 1.835 10 30 BDEERN CC(C)N(CCC#N)C(=O)Cc1ccc(N)cc1 ZINC000036798134 188112099 /nfs/dbraw/zinc/11/20/99/188112099.db2.gz MVSRDMIHNUUUPF-UHFFFAOYSA-N 0 0 245.326 1.962 10 30 BDEERN N#CCCC(=O)c1ccc2c(c1)OCO2 ZINC000036275877 188112421 /nfs/dbraw/zinc/11/24/21/188112421.db2.gz APWVQQNEGRYUCX-UHFFFAOYSA-N 0 0 203.197 1.902 10 30 BDEERN Cc1ccc(SCC(=O)NCC#N)c(N)c1 ZINC000037193282 188113410 /nfs/dbraw/zinc/11/34/10/188113410.db2.gz FEWXQIHNJRIPLS-UHFFFAOYSA-N 0 0 235.312 1.309 10 30 BDEERN N#Cc1cccc(-c2ccc(CO)cn2)n1 ZINC000072204188 188115381 /nfs/dbraw/zinc/11/53/81/188115381.db2.gz SPTQQAUCTFZURV-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN N#Cc1cccc([C@H](C#N)NC[C@H]2CCCO2)c1 ZINC000037939975 188115807 /nfs/dbraw/zinc/11/58/07/188115807.db2.gz JYIBCWKDVKKSAV-KGLIPLIRSA-N 0 0 241.294 1.892 10 30 BDEERN N#CCNC(=O)c1ccc(Cl)c(N)c1 ZINC000040860011 188118543 /nfs/dbraw/zinc/11/85/43/188118543.db2.gz MHYTYTCIPDTZQZ-UHFFFAOYSA-N 0 0 209.636 1.176 10 30 BDEERN CC(C)N(CCCO)c1ccc(C#N)cc1N ZINC000042500040 188120453 /nfs/dbraw/zinc/12/04/53/188120453.db2.gz GWNCHPPDNBCOGK-UHFFFAOYSA-N 0 0 233.315 1.738 10 30 BDEERN CCC[C@H](C#N)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000044822903 188123456 /nfs/dbraw/zinc/12/34/56/188123456.db2.gz OOTBLOVBRKZKSK-AXFHLTTASA-N 0 0 224.304 1.610 10 30 BDEERN CCC[C@H](C#N)C(=O)N(C)C1CCOCC1 ZINC000044823467 188123578 /nfs/dbraw/zinc/12/35/78/188123578.db2.gz FVCVJLKEPVDQDH-SNVBAGLBSA-N 0 0 224.304 1.564 10 30 BDEERN CCC[C@@H](C#N)C(=O)N1CCC[C@@H]1CCCO ZINC000052763717 188126230 /nfs/dbraw/zinc/12/62/30/188126230.db2.gz PNINWDILAOHNGV-NWDGAFQWSA-N 0 0 238.331 1.690 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052010152 188126482 /nfs/dbraw/zinc/12/64/82/188126482.db2.gz RLCJVPKBRIBNMJ-AXFHLTTASA-N 0 0 224.304 1.202 10 30 BDEERN COc1ccc(CC(=O)N(CC#N)C(C)C)cc1 ZINC000057535618 188127879 /nfs/dbraw/zinc/12/78/79/188127879.db2.gz XAJDYFJSPUABIY-UHFFFAOYSA-N 0 0 246.310 1.998 10 30 BDEERN CCC[C@H](C#N)C(=O)N1CCN(C)C(C)(C)C1 ZINC000104136154 188150764 /nfs/dbraw/zinc/15/07/64/188150764.db2.gz XCIACHUJYGHRIO-LLVKDONJSA-N 0 0 237.347 1.479 10 30 BDEERN CCc1nccn1-c1ccc(F)cc1/C(N)=N/O ZINC000104233762 188151371 /nfs/dbraw/zinc/15/13/71/188151371.db2.gz QBFYSASDYLPDSI-UHFFFAOYSA-N 0 0 248.261 1.668 10 30 BDEERN CCCCNC(=O)c1ccc(C#CCO)cc1 ZINC000037567236 188153026 /nfs/dbraw/zinc/15/30/26/188153026.db2.gz NEHPENYXTFZRTM-UHFFFAOYSA-N 0 0 231.295 1.560 10 30 BDEERN C/C=C/C#CC#C[C@H](O)[C@H](O)c1ccco1 ZINC000015221859 188168698 /nfs/dbraw/zinc/16/86/98/188168698.db2.gz SWZOUKXVJRFKHI-BZLCLMNCSA-N 0 0 216.236 1.257 10 30 BDEERN N#Cc1cccc(CSC[C@@H]([NH3+])C(=O)[O-])c1 ZINC000019519767 188173437 /nfs/dbraw/zinc/17/34/37/188173437.db2.gz CTTLNOWSOCFYNP-SNVBAGLBSA-N 0 0 236.296 1.203 10 30 BDEERN N#Cc1cncc([N+](=O)[O-])c1OC1CC1 ZINC000095736361 188146934 /nfs/dbraw/zinc/14/69/34/188146934.db2.gz GEZPTPLTMADNAG-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#CCCN(C[C@@H]1CO1)c1ccccc1 ZINC000019833410 188174570 /nfs/dbraw/zinc/17/45/70/188174570.db2.gz OCPYGIWMMIRKHV-GFCCVEGCSA-N 0 0 202.257 1.805 10 30 BDEERN CC(=O)Nc1ccc(C)c(C#CCO)c1 ZINC000082427252 188175733 /nfs/dbraw/zinc/17/57/33/188175733.db2.gz QEZFULARWWPWSK-UHFFFAOYSA-N 0 0 203.241 1.297 10 30 BDEERN C=CC[C@H]1COC(=O)N1NC(=O)c1ccccc1 ZINC000039073012 188178058 /nfs/dbraw/zinc/17/80/58/188178058.db2.gz AGPAHUVQHISOAS-NSHDSACASA-N 0 0 246.266 1.728 10 30 BDEERN C#CC[C@H](N)c1nc(C)c(C(C)=O)s1 ZINC000083345498 188178981 /nfs/dbraw/zinc/17/89/81/188178981.db2.gz RFHWPVMBUCEGFR-QMMMGPOBSA-N 0 0 208.286 1.677 10 30 BDEERN CC(C)(C)c1nnc([C@@H](N)CS)o1 ZINC000083343661 188179163 /nfs/dbraw/zinc/17/91/63/188179163.db2.gz FRWZSNJJHDZUKB-YFKPBYRVSA-N 0 0 201.295 1.297 10 30 BDEERN C=C(CP(=O)(OCC)OCC)C(=O)OC ZINC000064539475 188185360 /nfs/dbraw/zinc/18/53/60/188185360.db2.gz RLLPNMCPSTVKLN-UHFFFAOYSA-N 0 0 236.204 1.982 10 30 BDEERN O=C(NCc1ccc(C#CCCO)cc1)C1CC1 ZINC000049589130 188218952 /nfs/dbraw/zinc/21/89/52/188218952.db2.gz RWUBCOCNVBSDFZ-UHFFFAOYSA-N 0 0 243.306 1.447 10 30 BDEERN C#CCS(=O)(=O)[C@H](C)c1ccccc1 ZINC000075492704 188220872 /nfs/dbraw/zinc/22/08/72/188220872.db2.gz PEDBNRKSNVMENO-SNVBAGLBSA-N 0 0 208.282 1.796 10 30 BDEERN C#CCS(=O)(=O)c1ccc(C)cc1C ZINC000075491990 188221578 /nfs/dbraw/zinc/22/15/78/188221578.db2.gz ZVAZBNWWSURVNG-UHFFFAOYSA-N 0 0 208.282 1.710 10 30 BDEERN C#CCOC[C@@H]1CO[C@@H](c2ccccc2)O1 ZINC000002144175 188226006 /nfs/dbraw/zinc/22/60/06/188226006.db2.gz YHOZGENVBRZLQX-CHWSQXEVSA-N 0 0 218.252 1.750 10 30 BDEERN C#CCOc1ccc(Br)c(CO)c1 ZINC000128884921 353304973 /nfs/dbraw/zinc/30/49/73/353304973.db2.gz CMTJKEODKFOSHK-UHFFFAOYSA-N 0 0 241.084 1.953 10 30 BDEERN C[C@H](CS)CN1CCC[C@H](C)C1=O ZINC000134121529 353452925 /nfs/dbraw/zinc/45/29/25/353452925.db2.gz FDONIEJDOJIRER-IUCAKERBSA-N 0 0 201.335 1.811 10 30 BDEERN C#CCCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000192344891 353548080 /nfs/dbraw/zinc/54/80/80/353548080.db2.gz MNKAPUSDMWRJMV-PHIMTYICSA-N 0 0 209.289 1.426 10 30 BDEERN Cc1ncccc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000093655713 353496854 /nfs/dbraw/zinc/49/68/54/353496854.db2.gz BPGCQNPCGTTYRU-PWSUYJOCSA-N 0 0 229.283 1.812 10 30 BDEERN CC#CC(=O)Nc1cccnc1Br ZINC000232647400 353744978 /nfs/dbraw/zinc/74/49/78/353744978.db2.gz AXQVDXFTIJNWNW-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN N#CC1(c2ccc(N)cc2)CCOCC1 ZINC000091365846 181031879 /nfs/dbraw/zinc/03/18/79/181031879.db2.gz WKWDRVCOTROABG-UHFFFAOYSA-N 0 0 202.257 1.841 10 30 BDEERN N#CCCn1cccc(Br)c1=O ZINC000057835564 181039050 /nfs/dbraw/zinc/03/90/50/181039050.db2.gz VAEQTBJMPRYYBJ-UHFFFAOYSA-N 0 0 227.061 1.524 10 30 BDEERN C#CCC(=O)Nc1cncc(Br)c1 ZINC000301003433 363284407 /nfs/dbraw/zinc/28/44/07/363284407.db2.gz WGUMXSAMJGQVOL-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN N#CCN(CC#N)Cc1cc(C#N)ccc1F ZINC000019478795 181040124 /nfs/dbraw/zinc/04/01/24/181040124.db2.gz CGGLNUNRRIHRAH-UHFFFAOYSA-N 0 0 228.230 1.547 10 30 BDEERN N#CCN(CC#N)c1cc(F)ccc1N ZINC000052118947 181040575 /nfs/dbraw/zinc/04/05/75/181040575.db2.gz YZYFRIICMTXKLY-UHFFFAOYSA-N 0 0 204.208 1.261 10 30 BDEERN N#CCc1noc2cc([N+](=O)[O-])ccc21 ZINC000071973651 181050736 /nfs/dbraw/zinc/05/07/36/181050736.db2.gz KLLIAYILKQJOKT-UHFFFAOYSA-N 0 0 203.157 1.802 10 30 BDEERN N#CCc1noc(-c2ccccc2F)n1 ZINC000071508530 181050944 /nfs/dbraw/zinc/05/09/44/181050944.db2.gz PPVYESZMKSJXLQ-UHFFFAOYSA-N 0 0 203.176 1.942 10 30 BDEERN N#CCn1nnc2sc3c(c2c1=O)CCCC3 ZINC000001945003 181052740 /nfs/dbraw/zinc/05/27/40/181052740.db2.gz GMVGDRSDGTZVAQ-UHFFFAOYSA-N 0 0 246.295 1.255 10 30 BDEERN N#C[C@@H](NCc1ccccc1)[C@@H]1CCOC1 ZINC000037939392 181057336 /nfs/dbraw/zinc/05/73/36/181057336.db2.gz FBZYJZSCHHOVKK-CHWSQXEVSA-N 0 0 216.284 1.705 10 30 BDEERN N#C[C@@H](C1CCCCC1)N1C(=O)CCCC1=O ZINC000040222259 181054607 /nfs/dbraw/zinc/05/46/07/181054607.db2.gz COSROPIHECZFLD-NSHDSACASA-N 0 0 234.299 1.998 10 30 BDEERN N#C[C@@H](Cc1ccc(O)c(O)c1)C(N)=S ZINC000026479564 181055916 /nfs/dbraw/zinc/05/59/16/181055916.db2.gz LSTFVBJCPOREHS-SSDOTTSWSA-N 0 0 222.269 1.687 10 30 BDEERN N#C[C@H](CO)c1cccc(C(F)(F)F)n1 ZINC000063064381 181063363 /nfs/dbraw/zinc/06/33/63/181063363.db2.gz CJIDQKZVNDLSST-ZCFIWIBFSA-N 0 0 216.162 1.700 10 30 BDEERN N#C[C@H](CN1CCOCC1)c1ccccc1 ZINC000041228976 181063907 /nfs/dbraw/zinc/06/39/07/181063907.db2.gz MFKFPDHHUQOVKG-CYBMUJFWSA-N 0 0 216.284 1.626 10 30 BDEERN N#C[C@H](N)CO[C@H]1CCCc2ccccc21 ZINC000045325961 181064842 /nfs/dbraw/zinc/06/48/42/181064842.db2.gz VOJZKRPXOPUXMQ-AAEUAGOBSA-N 0 0 216.284 1.931 10 30 BDEERN N#C[C@H](N)CCn1ccnc1-c1cccs1 ZINC000062440768 181065163 /nfs/dbraw/zinc/06/51/63/181065163.db2.gz MPNVWMUZXFAFPW-SECBINFHSA-N 0 0 232.312 1.853 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1Sc1nc(N)cc(=O)[nH]1 ZINC000041027203 181059965 /nfs/dbraw/zinc/05/99/65/181059965.db2.gz TZRVGRDJDARGFR-BQBZGAKWSA-N 0 0 236.300 1.136 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cscn1 ZINC000061892748 181059994 /nfs/dbraw/zinc/05/99/94/181059994.db2.gz GKYXSGFXKWCRLG-WPRPVWTQSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1ccc(C(N)=O)cc1 ZINC000061892473 181060195 /nfs/dbraw/zinc/06/01/95/181060195.db2.gz IKZTZIVQCQZODR-STQMWFEESA-N 0 0 243.310 1.567 10 30 BDEERN N#C[C@H]1CCC[C@@H]1[NH+]1CCC(CC(N)=O)CC1 ZINC000042428784 181068940 /nfs/dbraw/zinc/06/89/40/181068940.db2.gz BOFROKKGZNWOLY-NEPJUHHUSA-N 0 0 235.331 1.266 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cncnc1 ZINC000061892627 181069020 /nfs/dbraw/zinc/06/90/20/181069020.db2.gz FFCKPBJVPHPROO-MNOVXSKESA-N 0 0 202.261 1.258 10 30 BDEERN N#Cc1cc(Br)cc2nccn21 ZINC000089202353 181081385 /nfs/dbraw/zinc/08/13/85/181081385.db2.gz DFMGPSKPPIOQOH-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN N#Cc1cc(C=O)nc(C(F)(F)F)c1 ZINC000039115542 181084936 /nfs/dbraw/zinc/08/49/36/181084936.db2.gz RMIYJJYNXDICTF-UHFFFAOYSA-N 0 0 200.119 1.785 10 30 BDEERN N#Cc1cc(C(N)=O)ccc1Br ZINC000164943831 181085085 /nfs/dbraw/zinc/08/50/85/181085085.db2.gz MUMAFOFEQUHVTO-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN N#Cc1cc(N)ccc1N(CCO)C1CC1 ZINC000042479074 181089720 /nfs/dbraw/zinc/08/97/20/181089720.db2.gz FPALNQUMKVCIJB-UHFFFAOYSA-N 0 0 217.272 1.102 10 30 BDEERN N#Cc1cc(OC2CC2)cc([N+](=O)[O-])n1 ZINC000095735048 181091435 /nfs/dbraw/zinc/09/14/35/181091435.db2.gz JFOANSIFUVWCAN-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1ccc(CNCc2ncccn2)cc1 ZINC000054459290 181109789 /nfs/dbraw/zinc/10/97/89/181109789.db2.gz CAHRWBMSZPHNEG-UHFFFAOYSA-N 0 0 224.267 1.638 10 30 BDEERN N#Cc1ccccc1[C@]1(O)CCSC1 ZINC000260491278 259454598 /nfs/dbraw/zinc/45/45/98/259454598.db2.gz IOXXXFIHKBIFCO-NSHDSACASA-N 0 0 205.282 1.883 10 30 BDEERN N#Cc1ccc(F)cc1CSC[C@H](O)CO ZINC000086660646 181114408 /nfs/dbraw/zinc/11/44/08/181114408.db2.gz CAPMEZPJVVTKJO-LLVKDONJSA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(N2CCC[C@@H]2CO)cc1 ZINC000042434758 181115273 /nfs/dbraw/zinc/11/52/73/181115273.db2.gz GUIRVAPHXPAJML-GFCCVEGCSA-N 0 0 202.257 1.519 10 30 BDEERN N#Cc1ccc(N2CC[C@@H](O)C2)c(Cl)c1 ZINC000062791539 181116545 /nfs/dbraw/zinc/11/65/45/181116545.db2.gz OPDAVNRVEWKFNC-SECBINFHSA-N 0 0 222.675 1.783 10 30 BDEERN N#Cc1ccc(N2C[C@@H](F)C[C@H]2CO)c(F)c1 ZINC000336602183 181116814 /nfs/dbraw/zinc/11/68/14/181116814.db2.gz YKYFTNYUNIMYJQ-UWVGGRQHSA-N 0 0 238.237 1.606 10 30 BDEERN N#Cc1ccc(NC(=O)CCn2cncn2)cc1 ZINC000019847081 181118366 /nfs/dbraw/zinc/11/83/66/181118366.db2.gz QXOJGXILXBODJO-UHFFFAOYSA-N 0 0 241.254 1.179 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCC[C@@H]2O)c(N)c1 ZINC000051999700 181124801 /nfs/dbraw/zinc/12/48/01/181124801.db2.gz OKOWOLJRAUTVRO-OLZOCXBDSA-N 0 0 231.299 1.856 10 30 BDEERN Cc1cccc2c1ccnc2C(N)=NO ZINC000521401011 259455222 /nfs/dbraw/zinc/45/52/22/259455222.db2.gz IQHKPGSWUWSECK-UHFFFAOYSA-N 0 0 201.229 1.638 10 30 BDEERN N#Cc1ccc(N[C@@H]2COC[C@@H]2O)cc1Cl ZINC000037886099 181125318 /nfs/dbraw/zinc/12/53/18/181125318.db2.gz ROZPMSYMRZKFTG-MNOVXSKESA-N 0 0 238.674 1.383 10 30 BDEERN N#Cc1ccc(N[C@H]2COC[C@@H]2O)cc1Cl ZINC000037886100 181126149 /nfs/dbraw/zinc/12/61/49/181126149.db2.gz ROZPMSYMRZKFTG-QWRGUYRKSA-N 0 0 238.674 1.383 10 30 BDEERN N#Cc1cccc(C=CC(=O)Nc2nc[nH]n2)c1 ZINC000058386975 181134599 /nfs/dbraw/zinc/13/45/99/181134599.db2.gz MGNDLNDHEYZGTL-SNAWJCMRSA-N 0 0 239.238 1.978 10 30 BDEERN N#Cc1cccc(Nc2nccnc2C#N)c1 ZINC000054379096 181142795 /nfs/dbraw/zinc/14/27/95/181142795.db2.gz UNOOYWDXTJQEIL-UHFFFAOYSA-N 0 0 221.223 1.964 10 30 BDEERN N#Cc1ccccc1CS(=O)(=O)NC1CC1 ZINC000021518888 181147362 /nfs/dbraw/zinc/14/73/62/181147362.db2.gz OVZOAJJIRZSBPC-UHFFFAOYSA-N 0 0 236.296 1.140 10 30 BDEERN N#Cc1ccccc1N[C@H]1CCCNC1=O ZINC000050212949 181149311 /nfs/dbraw/zinc/14/93/11/181149311.db2.gz UUITXVFVZDTUAM-NSHDSACASA-N 0 0 215.256 1.249 10 30 BDEERN N#Cc1cccnc1NCCCc1cc[nH]n1 ZINC000302764676 181151822 /nfs/dbraw/zinc/15/18/22/181151822.db2.gz LGHLDGZNGADOMH-UHFFFAOYSA-N 0 0 227.271 1.721 10 30 BDEERN CCC(C)(C)CNS(=O)(=O)[C@H](C)C#N ZINC000232929138 363389259 /nfs/dbraw/zinc/38/92/59/363389259.db2.gz ZFYZKIOTVLVLSC-MRVPVSSYSA-N 0 0 218.322 1.254 10 30 BDEERN N#Cc1ccnc(NC[C@@H]2[C@H]3COC[C@H]32)c1 ZINC000309483066 181157372 /nfs/dbraw/zinc/15/73/72/181157372.db2.gz FGXZTWRHLHFKIR-RTCCRHLQSA-N 0 0 215.256 1.258 10 30 BDEERN N#Cc1cnc(Nc2cc(N)ncn2)s1 ZINC000028570676 181162875 /nfs/dbraw/zinc/16/28/75/181162875.db2.gz GPLUDMKPTRXKRC-UHFFFAOYSA-N 0 0 218.245 1.131 10 30 BDEERN N#Cc1cnn2c1nccc2-c1ccco1 ZINC000002786865 181165407 /nfs/dbraw/zinc/16/54/07/181165407.db2.gz ZZHOGYHQVGQZTL-UHFFFAOYSA-N 0 0 210.196 1.861 10 30 BDEERN N#Cc1nc(N[C@H]2CCOC2)ccc1[N+](=O)[O-] ZINC000236423708 181169359 /nfs/dbraw/zinc/16/93/59/181169359.db2.gz JKPPZJLMSCWNRU-ZETCQYMHSA-N 0 0 234.215 1.062 10 30 BDEERN N#Cc1ncc(Br)cc1C=O ZINC000095935685 181170960 /nfs/dbraw/zinc/17/09/60/181170960.db2.gz FHGDIEJFAKFZNL-UHFFFAOYSA-N 0 0 211.018 1.528 10 30 BDEERN N#Cc1nncn1Cc1cccc(Cl)c1 ZINC000010109384 181178024 /nfs/dbraw/zinc/17/80/24/181178024.db2.gz PYZMXVUWLLQNEP-UHFFFAOYSA-N 0 0 218.647 1.851 10 30 BDEERN N/C(=N/O)c1cccnc1Sc1cnccn1 ZINC000104361368 181179338 /nfs/dbraw/zinc/17/93/38/181179338.db2.gz UODHBEJVHLQIAL-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN N/C(=N/O)c1ccc2c(c1)nnn2C1CCCC1 ZINC000032917996 181179621 /nfs/dbraw/zinc/17/96/21/181179621.db2.gz MFXNOVNAXVVJRF-UHFFFAOYSA-N 0 0 245.286 1.641 10 30 BDEERN NN=C(N)c1c(F)cccc1Br ZINC000075851342 181184061 /nfs/dbraw/zinc/18/40/61/181184061.db2.gz JNIUZWUSCKOJPG-UHFFFAOYSA-N 0 0 232.056 1.167 10 30 BDEERN N/C(COc1cc(F)cc(F)c1)=N/O ZINC000054933161 181184190 /nfs/dbraw/zinc/18/41/90/181184190.db2.gz GSFDWHWELXYCKG-UHFFFAOYSA-N 0 0 202.160 1.090 10 30 BDEERN N/C(=N\O)c1ccc(OCc2ccncc2)cc1 ZINC000019424386 181181586 /nfs/dbraw/zinc/18/15/86/181181586.db2.gz KHXUSSFUOPQCRR-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(CCN(C(=O)c1ccccc1)C1CC1)=N/O ZINC000044415015 181182548 /nfs/dbraw/zinc/18/25/48/181182548.db2.gz IBYBJTMAGLHASL-UHFFFAOYSA-N 0 0 247.298 1.428 10 30 BDEERN N/C(CCCN1CCc2ccccc21)=N\O ZINC000019508169 181182730 /nfs/dbraw/zinc/18/27/30/181182730.db2.gz UWQWQXRJRJBNIP-UHFFFAOYSA-N 0 0 219.288 1.576 10 30 BDEERN C=C(Br)CN1CCCNC1=O ZINC000168408805 355791998 /nfs/dbraw/zinc/79/19/98/355791998.db2.gz VXWDLYWERUPGDX-UHFFFAOYSA-N 0 0 219.082 1.310 10 30 BDEERN N=NC(N)Nc1ccc(Cl)c(Cl)c1 ZINC000006091810 355858531 /nfs/dbraw/zinc/85/85/31/355858531.db2.gz CGXIADYWRQNJPY-UHFFFAOYSA-N 0 0 219.075 1.403 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@@H]3CCC[C@H]32)o1 ZINC000336033877 134058931 /nfs/dbraw/zinc/05/89/31/134058931.db2.gz LNARVEVMEJJIPI-WCBMZHEXSA-N 0 0 216.240 1.776 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@H]32)o1 ZINC000336033875 134058962 /nfs/dbraw/zinc/05/89/62/134058962.db2.gz LNARVEVMEJJIPI-PSASIEDQSA-N 0 0 216.240 1.776 10 30 BDEERN C#CCOC(=O)c1ccccc1NC(C)=O ZINC000210805939 355935856 /nfs/dbraw/zinc/93/58/56/355935856.db2.gz AKSSHINILOTFPW-UHFFFAOYSA-N 0 0 217.224 1.435 10 30 BDEERN CCN(CC(=O)NC(C)C)c1ccc(C#N)cc1 ZINC000047852522 356299085 /nfs/dbraw/zinc/29/90/85/356299085.db2.gz YVFZTIMRZXAAQE-UHFFFAOYSA-N 0 0 245.326 1.909 10 30 BDEERN C[C@H](O)C#Cc1cccc(C(F)(F)F)n1 ZINC000201846879 356413001 /nfs/dbraw/zinc/41/30/01/356413001.db2.gz NUVWRDFARRKPAJ-ZETCQYMHSA-N 0 0 215.174 1.833 10 30 BDEERN CCOC(C)(C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000384156952 356414694 /nfs/dbraw/zinc/41/46/94/356414694.db2.gz UZXPDFPDMMJEJC-UWVGGRQHSA-N 0 0 224.304 1.610 10 30 BDEERN C=C(Cl)CNc1c(N)c(C)nn1C ZINC000168172977 356505478 /nfs/dbraw/zinc/50/54/78/356505478.db2.gz AMSGKOMVLUIVNV-UHFFFAOYSA-N 0 0 200.673 1.475 10 30 BDEERN C=C(Br)CNc1ccc(N)nc1 ZINC000168183175 356533915 /nfs/dbraw/zinc/53/39/15/356533915.db2.gz FSJSCMDMZRLFSO-UHFFFAOYSA-N 0 0 228.093 1.984 10 30 BDEERN C[C@@H]1[C@H](C)SCCN1S(=O)(=O)CCC#N ZINC000336275975 134141786 /nfs/dbraw/zinc/14/17/86/134141786.db2.gz AALYVZLCHKGBJS-BDAKNGLRSA-N 0 0 248.373 1.056 10 30 BDEERN N#C[C@H]1Cc2ccc(Cl)cc2C(=O)O1 ZINC000125253643 538467683 /nfs/dbraw/zinc/46/76/83/538467683.db2.gz MLFHPUOBMLYJHQ-MRVPVSSYSA-N 0 0 207.616 1.945 10 30 BDEERN N#C[C@@H]1Cc2ccc(Cl)cc2C(=O)O1 ZINC000125253543 538467877 /nfs/dbraw/zinc/46/78/77/538467877.db2.gz MLFHPUOBMLYJHQ-QMMMGPOBSA-N 0 0 207.616 1.945 10 30 BDEERN CC[C@]1(C)C[C@]2(CCO1)O[C@]2(C)C(=O)OC ZINC000085657854 538545299 /nfs/dbraw/zinc/54/52/99/538545299.db2.gz RFHUONJISLQMHS-UTUOFQBUSA-N 0 0 228.288 1.666 10 30 BDEERN COC[C@]1(C(C)C)O[C@@]1(C(=O)OC)C(C)C ZINC000087500650 538566781 /nfs/dbraw/zinc/56/67/81/538566781.db2.gz OBSOHNWPJQTJDS-VXGBXAGGSA-N 0 0 230.304 1.626 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000385052759 356879898 /nfs/dbraw/zinc/87/98/98/356879898.db2.gz SWJQORNGCOCSHX-WDEREUQCSA-N 0 0 238.331 1.688 10 30 BDEERN C#C[C@H](NN)[C@@H]1CS[C@@H](C)[C@H](C)S1 ZINC000300025176 357172770 /nfs/dbraw/zinc/17/27/70/357172770.db2.gz HBVVLHZGMOJSTN-JBDRJPRFSA-N 0 0 216.375 1.077 10 30 BDEERN CC1CC(C#N)(C(=O)N2CC(n3cccn3)C2)C1 ZINC000610712644 358099797 /nfs/dbraw/zinc/09/97/97/358099797.db2.gz LDJBFFCMCXRAKP-UHFFFAOYSA-N 0 0 244.298 1.206 10 30 BDEERN NC(=S)N/N=C/c1cc(F)ccc1F ZINC000038821473 358190914 /nfs/dbraw/zinc/19/09/14/358190914.db2.gz NNXVVHAUEFRECY-UUILKARUSA-N 0 0 215.228 1.132 10 30 BDEERN COC1CCN(c2ccc(N)cc2C#N)CC1 ZINC000041020794 358241355 /nfs/dbraw/zinc/24/13/55/358241355.db2.gz SKSREKGJRDJDGJ-UHFFFAOYSA-N 0 0 231.299 1.756 10 30 BDEERN COc1ccc([C@H](O)C(C#N)C#N)cc1 ZINC000584613731 358278074 /nfs/dbraw/zinc/27/80/74/358278074.db2.gz GNSQVNKDZVZSBK-NSHDSACASA-N 0 0 202.213 1.392 10 30 BDEERN C=CC[C@H](C)[C@H](CC1CC1)S(N)(=O)=O ZINC000584601761 358259352 /nfs/dbraw/zinc/25/93/52/358259352.db2.gz CMLGSLCCBSIYQR-WPRPVWTQSA-N 0 0 217.334 1.656 10 30 BDEERN C=CC[C@@H](C)[C@@H](CC1CC1)S(N)(=O)=O ZINC000584601757 358259494 /nfs/dbraw/zinc/25/94/94/358259494.db2.gz CMLGSLCCBSIYQR-PSASIEDQSA-N 0 0 217.334 1.656 10 30 BDEERN C#CC#Cc1cc(OC)ccc1NC(N)=O ZINC000584615813 358280527 /nfs/dbraw/zinc/28/05/27/358280527.db2.gz WKNAEBJOPPTTIS-UHFFFAOYSA-N 0 0 214.224 1.171 10 30 BDEERN C=CC[C@@H](N[S@](=O)C(C)(C)C)C(=O)OCC ZINC000584610425 358273054 /nfs/dbraw/zinc/27/30/54/358273054.db2.gz FXFHPESZTIEZME-JDNHERCYSA-N 0 0 247.360 1.546 10 30 BDEERN CN(C#C/C=C/c1ccccc1)S(C)(=O)=O ZINC000584610387 358273425 /nfs/dbraw/zinc/27/34/25/358273425.db2.gz LGCBNFDZAZKALW-UXBLZVDNSA-N 0 0 235.308 1.552 10 30 BDEERN O=[N+]([O-])C[C@H](C#Cc1ccc(F)cc1)CCO ZINC000584610741 358273738 /nfs/dbraw/zinc/27/37/38/358273738.db2.gz OICCCWYEVOPSLG-LLVKDONJSA-N 0 0 237.230 1.453 10 30 BDEERN N#CC[C@@]1(O)C(=O)Nc2ccc(Cl)cc21 ZINC000584611053 358275067 /nfs/dbraw/zinc/27/50/67/358275067.db2.gz ZJJQPTYOYSNXQO-JTQLQIEISA-N 0 0 222.631 1.393 10 30 BDEERN CC(=O)N1[C@H](CC#N)c2ccccc2N1C ZINC000584621331 358288394 /nfs/dbraw/zinc/28/83/94/358288394.db2.gz SVTPVEACRXAQAI-GFCCVEGCSA-N 0 0 215.256 1.855 10 30 BDEERN CC[C@](C)(C#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225821376 358313431 /nfs/dbraw/zinc/31/34/31/358313431.db2.gz DJVTVPKQVNMXKG-IQJOONFLSA-N 0 0 210.277 1.220 10 30 BDEERN O[C@H]1CC[C@@H](CC#CCO[C@H]2CCCCO2)O1 ZINC000584625609 358294748 /nfs/dbraw/zinc/29/47/48/358294748.db2.gz TWDSRJHFTIUDIA-JHJVBQTASA-N 0 0 240.299 1.421 10 30 BDEERN N#Cc1ccc(OCCCCCN2CC2)nc1 ZINC000584632575 358315454 /nfs/dbraw/zinc/31/54/54/358315454.db2.gz HVZNKYWTSIDOPM-UHFFFAOYSA-N 0 0 231.299 1.818 10 30 BDEERN C=C1C(=O)OC[C@H]1c1ccc2c(c1)OCO2 ZINC000584635116 358319731 /nfs/dbraw/zinc/31/97/31/358319731.db2.gz UXYUOAUHMOQVLR-SECBINFHSA-N 0 0 218.208 1.612 10 30 BDEERN O=C1N[C@H](c2ccc(Cl)cc2)C(=O)N1O ZINC000584637210 358322365 /nfs/dbraw/zinc/32/23/65/358322365.db2.gz LEGWWVZUIAJBAV-SSDOTTSWSA-N 0 0 226.619 1.322 10 30 BDEERN CC(C)[C@H](C)NC(=O)C1(C#N)CCOCC1 ZINC000044765419 358553156 /nfs/dbraw/zinc/55/31/56/358553156.db2.gz BVFGCPPCZWYTHQ-JTQLQIEISA-N 0 0 224.304 1.467 10 30 BDEERN CC(C)(C#N)C(=O)N[C@H]1COc2ccccc21 ZINC000058729996 358913676 /nfs/dbraw/zinc/91/36/76/358913676.db2.gz BIBHAHZPHLMXQN-JTQLQIEISA-N 0 0 230.267 1.786 10 30 BDEERN C[C@@](O)(C=O)Cc1cc(Cl)ccc1F ZINC000231113183 358917232 /nfs/dbraw/zinc/91/72/32/358917232.db2.gz RBJXKWNUJNLZFO-JTQLQIEISA-N 0 0 216.639 1.972 10 30 BDEERN C[C@H](NC(=O)C#CBr)[C@H]1CCCO1 ZINC000306166079 358975273 /nfs/dbraw/zinc/97/52/73/358975273.db2.gz LUVMVVZGBDCNDQ-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN CC(=O)[C@@](C)(C#N)c1ncncc1Cl ZINC000306187162 359001574 /nfs/dbraw/zinc/00/15/74/359001574.db2.gz AUAGQJMLUHBXJP-SECBINFHSA-N 0 0 209.636 1.500 10 30 BDEERN C#CC(=O)Oc1cccc(Br)c1 ZINC000306191433 359015506 /nfs/dbraw/zinc/01/55/06/359015506.db2.gz OLUQTQLCIALRTN-UHFFFAOYSA-N 0 0 225.041 1.988 10 30 BDEERN C[C@@H](C#N)C(=O)N[C@@H]1COc2ccccc21 ZINC000070530838 359058479 /nfs/dbraw/zinc/05/84/79/359058479.db2.gz VQDHRBMRTJQLHR-WCBMZHEXSA-N 0 0 216.240 1.396 10 30 BDEERN CN[C@@]1(C#N)CCO[C@@H](C(F)(F)F)C1 ZINC000306239279 359407731 /nfs/dbraw/zinc/40/77/31/359407731.db2.gz QDOUYMCYCOWTGC-RQJHMYQMSA-N 0 0 208.183 1.209 10 30 BDEERN C=CCN[C@H](C#N)CNC(=O)OC(C)(C)C ZINC000226222827 359584661 /nfs/dbraw/zinc/58/46/61/359584661.db2.gz OFGCLVQCEZFQMF-SECBINFHSA-N 0 0 225.292 1.179 10 30 BDEERN C#CC[N@@H+](C)Cc1cc(N)cc(Cl)c1 ZINC000130339428 359586255 /nfs/dbraw/zinc/58/62/55/359586255.db2.gz SLLCZKOQBKMKHH-UHFFFAOYSA-N 0 0 208.692 1.987 10 30 BDEERN C[C@H]1CC[C@H](NC(=O)C#CBr)C1 ZINC000306355977 359682341 /nfs/dbraw/zinc/68/23/41/359682341.db2.gz SQYNTRJUCXKCML-YUMQZZPRSA-N 0 0 230.105 1.647 10 30 BDEERN C[C@H](C#N)C(=O)c1cnn(C)c1Br ZINC000306377275 359715823 /nfs/dbraw/zinc/71/58/23/359715823.db2.gz NXBMUWRYQHTWNH-RXMQYKEDSA-N 0 0 242.076 1.525 10 30 BDEERN C[C@@H](CO)Nc1c(Cl)nsc1C#N ZINC000306420172 359837647 /nfs/dbraw/zinc/83/76/47/359837647.db2.gz WYLPCIRCNORFBL-BYPYZUCNSA-N 0 0 217.681 1.461 10 30 BDEERN CCCC/N=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536960523 360014079 /nfs/dbraw/zinc/01/40/79/360014079.db2.gz WEXUGZBVVZHYKL-HKMIMPICSA-N 0 0 236.319 1.534 10 30 BDEERN N#Cc1sc(OC2COC2)nc1Cl ZINC000306483797 360152886 /nfs/dbraw/zinc/15/28/86/360152886.db2.gz PEXCIHAORIYBGV-UHFFFAOYSA-N 0 0 216.649 1.446 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1ccccc1O ZINC000093655727 360268051 /nfs/dbraw/zinc/26/80/51/360268051.db2.gz YCCYIWZFFXTDOT-RYUDHWBXSA-N 0 0 244.294 1.743 10 30 BDEERN O=C(CCCS)Nc1cncc(F)c1 ZINC000306564312 360442731 /nfs/dbraw/zinc/44/27/31/360442731.db2.gz QFWANGGOXKEGNE-UHFFFAOYSA-N 0 0 214.265 1.869 10 30 BDEERN C#CC[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000306569606 360448884 /nfs/dbraw/zinc/44/88/84/360448884.db2.gz XAOWXDKWRZXPDG-UHFFFAOYSA-N 0 0 213.639 1.908 10 30 BDEERN O=C1c2c[nH]nc2C(=O)C(Cl)=C1Cl ZINC000028000393 360411495 /nfs/dbraw/zinc/41/14/95/360411495.db2.gz DTRBMVBEXYLZIA-UHFFFAOYSA-N 0 0 217.011 1.478 10 30 BDEERN CCN(C[C@H](C)C#N)c1ccc(N)cn1 ZINC000042448158 169889242 /nfs/dbraw/zinc/88/92/42/169889242.db2.gz BRIQGQKFPUGFLL-SECBINFHSA-N 0 0 204.277 1.650 10 30 BDEERN CC(C)(C)C#CCC(=O)[C@H]1COCCO1 ZINC000300734083 360423286 /nfs/dbraw/zinc/42/32/86/360423286.db2.gz GQQGNMZIPYCHFT-LLVKDONJSA-N 0 0 210.273 1.411 10 30 BDEERN CCOC(=O)c1ccc(Cl)c(C#N)n1 ZINC000306609957 360598641 /nfs/dbraw/zinc/59/86/41/360598641.db2.gz ZOTUZUQFSUPXDJ-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN CC(C)(C)OC(=O)N1[C@@H](C#N)CC[C@H]1CO ZINC000238161048 360658713 /nfs/dbraw/zinc/65/87/13/360658713.db2.gz NROXSNCISGVFSD-BDAKNGLRSA-N 0 0 226.276 1.270 10 30 BDEERN COC(=O)c1c(F)cc(C#N)cc1OC ZINC000238326358 360875486 /nfs/dbraw/zinc/87/54/86/360875486.db2.gz MXPMTVAJALMTHV-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN COC(=O)c1cc(OC)c(C#N)cc1C ZINC000238374352 360980150 /nfs/dbraw/zinc/98/01/50/360980150.db2.gz WJNPDPYYRQKLJA-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN COC(=O)c1ccc(C#N)c(C)c1OC ZINC000238381196 360987988 /nfs/dbraw/zinc/98/79/88/360987988.db2.gz ZZURPUCVUQZGMR-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN N#CCc1c(N)cncc1OC(F)(F)F ZINC000238606700 361162469 /nfs/dbraw/zinc/16/24/69/361162469.db2.gz IZFVLUUENFHXPD-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1nccc(OC(F)(F)F)c1N ZINC000238591653 361161063 /nfs/dbraw/zinc/16/10/63/361161063.db2.gz NCHGFTYQVHRKJU-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cnc1C=O ZINC000238540491 361141464 /nfs/dbraw/zinc/14/14/64/361141464.db2.gz USAPOZVUAUSADL-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)c1cccc(F)c1F ZINC000234574399 541311432 /nfs/dbraw/zinc/31/14/32/541311432.db2.gz MUWQGEYCCRVRRU-KOLCDFICSA-N 0 0 228.194 1.752 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CCO[C@H](C)C2 ZINC000252571447 541450411 /nfs/dbraw/zinc/45/04/11/541450411.db2.gz BJZLJDDORURYOO-JLLWLGSASA-N 0 0 228.288 1.522 10 30 BDEERN C[C@H](C#N)CNC(=O)N1CCS[C@@H](C)C1 ZINC000182763412 366939090 /nfs/dbraw/zinc/93/90/90/366939090.db2.gz NQTVBXGLQHMXHE-BDAKNGLRSA-N 0 0 227.333 1.293 10 30 BDEERN CCOC[C@@]1(C)O[C@]1(CC)C(=O)OCC ZINC000230081257 541500274 /nfs/dbraw/zinc/50/02/74/541500274.db2.gz UFRHTZFGLSNBEG-GHMZBOCLSA-N 0 0 216.277 1.524 10 30 BDEERN CCOC(=O)[C@]1(CC)OC12CC(OCC)C2 ZINC000233734751 541509697 /nfs/dbraw/zinc/50/96/97/541509697.db2.gz CMQIINLHPPIHGI-NHNAUAITSA-N 0 0 228.288 1.666 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1ccc(CO)o1 ZINC000081556214 370892703 /nfs/dbraw/zinc/89/27/03/370892703.db2.gz KYNHAYNUDWESJJ-CABZTGNLSA-N 0 0 220.272 1.554 10 30 BDEERN C[C@@H]1CCC[C@H](C)[C@H]1OS(C)(=O)=O ZINC000252920570 368166850 /nfs/dbraw/zinc/16/68/50/368166850.db2.gz FYQFRWZRVYXDNM-BRPSZJMVSA-N 0 0 206.307 1.787 10 30 BDEERN N#Cc1cnn(-c2c(F)cccc2F)c1N ZINC000117412958 368343711 /nfs/dbraw/zinc/34/37/11/368343711.db2.gz XBBQLCCTQJHMIC-UHFFFAOYSA-N 0 0 220.182 1.604 10 30 BDEERN COC(=O)c1ccc(N2CC(=O)[C@H](C#N)C2)cc1 ZINC000048553014 368379500 /nfs/dbraw/zinc/37/95/00/368379500.db2.gz SAJFHIWSHJVDNW-SNVBAGLBSA-N 0 0 244.250 1.002 10 30 BDEERN C/N=C1\S[C@H](Cc2ccccc2)[C@H](O)N1C ZINC000137051189 368419806 /nfs/dbraw/zinc/41/98/06/368419806.db2.gz SQWBXSNKPBAHFQ-WBMWQFGBSA-N 0 0 236.340 1.581 10 30 BDEERN Cc1cc(C)cc(CC(=O)N[C@H](C)C#N)c1 ZINC000259733145 370936887 /nfs/dbraw/zinc/93/68/87/370936887.db2.gz WMIATHJJGOVLNB-LLVKDONJSA-N 0 0 216.284 1.874 10 30 BDEERN C/N=C(\CCc1ccccc1)C(=O)NC ZINC000616220716 369063861 /nfs/dbraw/zinc/06/38/61/369063861.db2.gz OPBHQXCTMLFFDG-ACCUITESSA-N 0 0 204.273 1.436 10 30 BDEERN C=C(Br)CN1CCCC[C@@H]1C=O ZINC000054237750 369060815 /nfs/dbraw/zinc/06/08/15/369060815.db2.gz XGQCDMDHITXOQW-SECBINFHSA-N 0 0 232.121 1.948 10 30 BDEERN C=CCNc1nc(N)cc(Br)n1 ZINC000161493698 369122212 /nfs/dbraw/zinc/12/22/12/369122212.db2.gz OXUUMEXXCDYFKZ-UHFFFAOYSA-N 0 0 229.081 1.419 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)NC1CCN(CC#N)CC1 ZINC000230057950 369417606 /nfs/dbraw/zinc/41/76/06/369417606.db2.gz GPMUXAYPQUJMTC-YPMHNXCESA-N 0 0 249.358 1.527 10 30 BDEERN N#Cc1ncccc1N[C@H]1CCC[C@H](O)C1 ZINC000309555583 370228786 /nfs/dbraw/zinc/22/87/86/370228786.db2.gz HJMGPWLYPFTXJD-UWVGGRQHSA-N 0 0 217.272 1.669 10 30 BDEERN [NH3+][C@@H](CS)Cc1ccc(C(=O)[O-])cc1 ZINC000013528306 181552626 /nfs/dbraw/zinc/55/26/26/181552626.db2.gz FNMKSFFRXJBIQK-SECBINFHSA-N 0 0 211.286 1.184 10 30 BDEERN C[C@]1(Nc2ccnc(C#N)n2)CCCOC1 ZINC000390631967 371221957 /nfs/dbraw/zinc/22/19/57/371221957.db2.gz LHFCTNCMWMYPLK-NSHDSACASA-N 0 0 218.260 1.329 10 30 BDEERN C#CC[C@@H](N)C(=O)c1cccc(C)c1C ZINC000226827695 371749312 /nfs/dbraw/zinc/74/93/12/371749312.db2.gz DSFPVICTBQOOLM-GFCCVEGCSA-N 0 0 201.269 1.837 10 30 BDEERN C#CC[C@@H](N)C(=O)c1cc(F)cc(F)c1 ZINC000226829684 371749761 /nfs/dbraw/zinc/74/97/61/371749761.db2.gz XSLVWKCHKYMDLN-SNVBAGLBSA-N 0 0 209.195 1.498 10 30 BDEERN CC#CCNC(=O)C(C)(C)Br ZINC000162862529 371871820 /nfs/dbraw/zinc/87/18/20/371871820.db2.gz XJFNDAGDLSMLLE-UHFFFAOYSA-N 0 0 218.094 1.299 10 30 BDEERN C[C@@H](O)C1CC[NH+](Cc2ccnc(C#N)c2)CC1 ZINC000228059726 371983663 /nfs/dbraw/zinc/98/36/63/371983663.db2.gz YTKQJRAUWJNTOJ-LLVKDONJSA-N 0 0 245.326 1.546 10 30 BDEERN COC(=O)C#Cc1ccc(OC)cc1F ZINC000228814119 372083355 /nfs/dbraw/zinc/08/33/55/372083355.db2.gz JFQKTYNLVHBCQO-UHFFFAOYSA-N 0 0 208.188 1.359 10 30 BDEERN N#Cc1ncccc1N1CCCC(=O)C1 ZINC000134227976 372182948 /nfs/dbraw/zinc/18/29/48/372182948.db2.gz YEWGAIXPWFDINN-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN C[C@@H](CS)CN1CCC[C@@H](C)C1=O ZINC000134120897 372162864 /nfs/dbraw/zinc/16/28/64/372162864.db2.gz FDONIEJDOJIRER-RKDXNWHRSA-N 0 0 201.335 1.811 10 30 BDEERN N#Cc1ncn(-c2nccs2)c1C#N ZINC000164686061 372183946 /nfs/dbraw/zinc/18/39/46/372183946.db2.gz IBAFUPBMTHWJLB-UHFFFAOYSA-N 0 0 201.214 1.072 10 30 BDEERN CN1CCC[C@](C#N)(NCc2ccccc2)C1 ZINC000134317225 372194975 /nfs/dbraw/zinc/19/49/75/372194975.db2.gz MYUWEBVURORRND-CQSZACIVSA-N 0 0 229.327 1.764 10 30 BDEERN COc1cc(OC)c([N+](=O)[O-])cc1C#N ZINC000038293317 372531768 /nfs/dbraw/zinc/53/17/68/372531768.db2.gz RAQPJLXNLBGIBL-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN CCCCNC(=O)[C@H](C)N(CCC#N)C1CC1 ZINC000042549048 168858971 /nfs/dbraw/zinc/85/89/71/168858971.db2.gz IPSSTMHKHYCBQO-NSHDSACASA-N 0 0 237.347 1.669 10 30 BDEERN CCNC(=O)CN(C)[C@H](CC#N)c1ccccc1 ZINC000055020475 170055194 /nfs/dbraw/zinc/05/51/94/170055194.db2.gz BRMZXLFQZBMTGI-CYBMUJFWSA-N 0 0 245.326 1.709 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1nccn1C(F)F ZINC000054238317 182855047 /nfs/dbraw/zinc/85/50/47/182855047.db2.gz KYNDWVARQBBSMW-VIFPVBQESA-N 0 0 243.257 1.832 10 30 BDEERN O=c1ccc2ccc(OC[C@@H]3CO3)cc2o1 ZINC000006092575 183001345 /nfs/dbraw/zinc/00/13/45/183001345.db2.gz LCXLBLMRJRRPQJ-SNVBAGLBSA-N 0 0 218.208 1.571 10 30 BDEERN O=c1ccccn1Cc1ccc(C#CCO)cc1 ZINC000049618906 183002117 /nfs/dbraw/zinc/00/21/17/183002117.db2.gz FIDKHOFWULRJIF-UHFFFAOYSA-N 0 0 239.274 1.240 10 30 BDEERN OCCC#Cc1cc(F)ccc1Cn1cncn1 ZINC000049618989 183040966 /nfs/dbraw/zinc/04/09/66/183040966.db2.gz PYHKTIZVZFXCOW-UHFFFAOYSA-N 0 0 245.257 1.199 10 30 BDEERN OCCC#Cc1ccccc1Cn1cccn1 ZINC000049618926 183042301 /nfs/dbraw/zinc/04/23/01/183042301.db2.gz RMDROXVMFGKMNC-UHFFFAOYSA-N 0 0 226.279 1.665 10 30 BDEERN OCCC#Cc1ccccc1OC[C@@H]1CCOC1 ZINC000049689728 183042757 /nfs/dbraw/zinc/04/27/57/183042757.db2.gz HVLASMAJRLQQHB-CYBMUJFWSA-N 0 0 246.306 1.836 10 30 BDEERN OCC#Cc1ccc(OCCn2cccn2)cc1 ZINC000049326237 183032096 /nfs/dbraw/zinc/03/20/96/183032096.db2.gz PJXMEQQPYHXTEW-UHFFFAOYSA-N 0 0 242.278 1.306 10 30 BDEERN CCCN(CC(=O)N(C)C)[C@H]1CCC[C@@H]1C#N ZINC000042422204 169093134 /nfs/dbraw/zinc/09/31/34/169093134.db2.gz KTTKQBVEPAXZJT-NEPJUHHUSA-N 0 0 237.347 1.479 10 30 BDEERN CCCN(CC(=O)OC)Cc1cccnc1C#N ZINC000061664123 169102142 /nfs/dbraw/zinc/10/21/42/169102142.db2.gz DQTBNEWLQIVPGP-UHFFFAOYSA-N 0 0 247.298 1.338 10 30 BDEERN CCCNC(=O)CN(C)c1ccc(C#N)cc1N ZINC000042517422 169218996 /nfs/dbraw/zinc/21/89/96/169218996.db2.gz UYMJMFFJGJSMOH-UHFFFAOYSA-N 0 0 246.314 1.103 10 30 BDEERN CCCNC(=O)CN(C)c1ccc(C#N)cc1F ZINC000042519421 169219931 /nfs/dbraw/zinc/21/99/31/169219931.db2.gz YFDBAADHBFQNTM-UHFFFAOYSA-N 0 0 249.289 1.660 10 30 BDEERN CCCOCCOCC[C@@](C)(C#N)NC1CC1 ZINC000104248706 169309913 /nfs/dbraw/zinc/30/99/13/169309913.db2.gz DJKOKIJMLAMJBP-ZDUSSCGKSA-N 0 0 240.347 1.854 10 30 BDEERN CCCNc1ncccc1Cn1cnc(C#N)n1 ZINC000061842766 169296572 /nfs/dbraw/zinc/29/65/72/169296572.db2.gz LWPNZCHWKXDTTN-UHFFFAOYSA-N 0 0 242.286 1.415 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)Cc2ccccc2C1=O ZINC000040222351 169343040 /nfs/dbraw/zinc/34/30/40/169343040.db2.gz QBPCZTJVOZKJJS-NSHDSACASA-N 0 0 242.278 1.904 10 30 BDEERN CCC[C@@H](C#N)C(=O)NCCCOCC ZINC000044811733 169343355 /nfs/dbraw/zinc/34/33/55/169343355.db2.gz IOAPYPMRFIMUOW-JTQLQIEISA-N 0 0 212.293 1.469 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000252006281 532993614 /nfs/dbraw/zinc/99/36/14/532993614.db2.gz XCNDXYVUERWQAB-TUAOUCFPSA-N 0 0 235.327 1.720 10 30 BDEERN C#CCCCC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000192188968 533008982 /nfs/dbraw/zinc/00/89/82/533008982.db2.gz PDRRQPDDICHSSO-CHWSQXEVSA-N 0 0 235.327 1.960 10 30 BDEERN C#CCCCC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000192188952 533009501 /nfs/dbraw/zinc/00/95/01/533009501.db2.gz PDRRQPDDICHSSO-STQMWFEESA-N 0 0 235.327 1.960 10 30 BDEERN C=CCc1cccc(/C=N\n2cnnc2)c1O ZINC000000229104 383846035 /nfs/dbraw/zinc/84/60/35/383846035.db2.gz ILFORBNGCZVANP-CHHVJCJISA-N 0 0 228.255 1.594 10 30 BDEERN CC1=C[C@H](C)[C@H](/C=N/NC(N)N)[C@@H](C)C1 ZINC000642697371 384180883 /nfs/dbraw/zinc/18/08/83/384180883.db2.gz JEDCPWQENBJAAQ-SQLAILRLSA-N 0 0 209.317 1.165 10 30 BDEERN N#CCc1cc(C#N)c(F)c([N+](=O)[O-])c1 ZINC000575645888 384187353 /nfs/dbraw/zinc/18/73/53/384187353.db2.gz HDBRCDJWVQDQOJ-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(F)c1C#N ZINC000575645988 384188736 /nfs/dbraw/zinc/18/87/36/384188736.db2.gz HSJNWUNASFHALT-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CC(C)(C)NC(=O)CN[C@@H]1CCC[C@@H]1C#N ZINC000168520144 384241926 /nfs/dbraw/zinc/24/19/26/384241926.db2.gz HACVSKAEIVKUSE-NXEZZACHSA-N 0 0 223.320 1.183 10 30 BDEERN C#C[C@H](C)OCc1nnsc1Cl ZINC000235571700 384279184 /nfs/dbraw/zinc/27/91/84/384279184.db2.gz JPSJQRJJYMFKDS-YFKPBYRVSA-N 0 0 202.666 1.730 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1Cc2cc(F)ccc2O1 ZINC000151368209 384568282 /nfs/dbraw/zinc/56/82/82/384568282.db2.gz PRBAVEWYEVJITE-RDDDGLTNSA-N 0 0 234.230 1.157 10 30 BDEERN N#Cc1c(N)[nH]c2cccc(Cl)c2c1=O ZINC000521399209 384630154 /nfs/dbraw/zinc/63/01/54/384630154.db2.gz RBNCXPRAPXSIHA-UHFFFAOYSA-N 0 0 219.631 1.878 10 30 BDEERN COC(=O)C(Cl)=NNc1cccc(OC)c1 ZINC000100333835 384634483 /nfs/dbraw/zinc/63/44/83/384634483.db2.gz ZLHIFGKYLOUABG-UKTHLTGXSA-N 0 0 242.662 1.832 10 30 BDEERN COC1(CC(=O)N[C@@H]2CCC[C@H]2C#N)CCC1 ZINC000234610852 384689812 /nfs/dbraw/zinc/68/98/12/384689812.db2.gz RQCUCCVWPFWGMD-WDEREUQCSA-N 0 0 236.315 1.754 10 30 BDEERN CN(CC1CC(O)C1)c1ccc(C#N)cn1 ZINC000084452617 384712722 /nfs/dbraw/zinc/71/27/22/384712722.db2.gz BCTNXZXWTJNZIZ-UHFFFAOYSA-N 0 0 217.272 1.160 10 30 BDEERN CC#CCC[N@@H+]1CCC[C@H](n2cncn2)C1 ZINC000155558971 384731177 /nfs/dbraw/zinc/73/11/77/384731177.db2.gz FHHOBUFGZLPJQE-LBPRGKRZSA-N 0 0 218.304 1.328 10 30 BDEERN N#CCCCN1CCOC[C@@H]1[C@H]1CCC[C@H]1O ZINC000408044317 384748632 /nfs/dbraw/zinc/74/86/32/384748632.db2.gz UJZSOOOXXPZSTF-JHJVBQTASA-N 0 0 238.331 1.152 10 30 BDEERN N#CCCC[N@@H+]1CCC[C@@H](n2cncn2)C1 ZINC000105898463 384816936 /nfs/dbraw/zinc/81/69/36/384816936.db2.gz XESZLVKGWKKSOM-LLVKDONJSA-N 0 0 219.292 1.219 10 30 BDEERN O=C(C1=C(NCCO)CCCC1)C(F)(F)F ZINC000043463571 384829285 /nfs/dbraw/zinc/82/92/85/384829285.db2.gz XGGAJYWDUQGTME-UHFFFAOYSA-N 0 0 237.221 1.528 10 30 BDEERN C[C@]1(CNc2nccc(C#N)n2)CCCC[C@H]1O ZINC000297528220 384808039 /nfs/dbraw/zinc/80/80/39/384808039.db2.gz PAWKONSXEDODES-DGCLKSJQSA-N 0 0 246.314 1.701 10 30 BDEERN C[C@@H]1CCN(c2cccnc2C#N)C[C@@H]1O ZINC000230248661 384880195 /nfs/dbraw/zinc/88/01/95/384880195.db2.gz TZKUINRRAPMHAO-SKDRFNHKSA-N 0 0 217.272 1.160 10 30 BDEERN N#CCc1ccc(N)c([N+](=O)[O-])c1Cl ZINC000575716980 384881233 /nfs/dbraw/zinc/88/12/33/384881233.db2.gz ZVRYZMDSHYRIEK-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN CCOc1cc(CC#N)c(N)c([N+](=O)[O-])c1 ZINC000575718425 384888651 /nfs/dbraw/zinc/88/86/51/384888651.db2.gz SNGCKSAJHZFTDT-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN C=CC[C@H](CO)Nc1nccc(C)c1[N+](=O)[O-] ZINC000302138771 384957270 /nfs/dbraw/zinc/95/72/70/384957270.db2.gz NUAXHQZNXNBLAB-SECBINFHSA-N 0 0 237.259 1.647 10 30 BDEERN Cn1cc(CN[C@@H]2CCCC[C@H]2C#N)cn1 ZINC000054826279 384896478 /nfs/dbraw/zinc/89/64/78/384896478.db2.gz WTCPSBRPSCULMA-NWDGAFQWSA-N 0 0 218.304 1.592 10 30 BDEERN C=CC[C@@H](CO)Nc1nc(C)nc(C)c1C ZINC000302160144 384974261 /nfs/dbraw/zinc/97/42/61/384974261.db2.gz XYJPJLULXAQPKW-NSHDSACASA-N 0 0 221.304 1.751 10 30 BDEERN C=CC[C@@H](CO)Nc1cc(C#N)ccc1[N+](=O)[O-] ZINC000302199925 384978211 /nfs/dbraw/zinc/97/82/11/384978211.db2.gz GUEGIMBGXAZVLV-JTQLQIEISA-N 0 0 247.254 1.815 10 30 BDEERN N#CCNc1c(F)cc([N+](=O)[O-])cc1F ZINC000302339467 384983365 /nfs/dbraw/zinc/98/33/65/384983365.db2.gz WHADZNPVXPAUGP-UHFFFAOYSA-N 0 0 213.143 1.808 10 30 BDEERN C=CCNC(=O)CN1C[C@H](C)[C@@H]1c1ccccc1 ZINC000245421859 384985343 /nfs/dbraw/zinc/98/53/43/384985343.db2.gz IFMPHFPAEGZYQB-SWLSCSKDSA-N 0 0 244.338 1.982 10 30 BDEERN CC(=O)c1ccc(NCC#N)c([N+](=O)[O-])c1 ZINC000302290513 384985779 /nfs/dbraw/zinc/98/57/79/384985779.db2.gz LFSWOTQNJWWDEK-UHFFFAOYSA-N 0 0 219.200 1.733 10 30 BDEERN C[C@@H]1CC[C@@H](CO)CN1c1ccc(C#N)cn1 ZINC000119346703 385087447 /nfs/dbraw/zinc/08/74/47/385087447.db2.gz GOAZHMXEUDFRFK-ZYHUDNBSSA-N 0 0 231.299 1.550 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC[C@@H](O)C(F)(F)F ZINC000236566978 385162242 /nfs/dbraw/zinc/16/22/42/385162242.db2.gz BCBAYOFDQPLGSJ-XLPZGREQSA-N 0 0 222.210 1.191 10 30 BDEERN C[C@H](CNc1cccc(F)c1C#N)[S@@](C)=O ZINC000135514611 385165955 /nfs/dbraw/zinc/16/59/55/385165955.db2.gz YRKJOWNKTMVKOB-BCTVWOGZSA-N 0 0 240.303 1.876 10 30 BDEERN Cc1cc(Sc2nnnn2C)c(C#N)c(C)n1 ZINC000157564123 385215152 /nfs/dbraw/zinc/21/51/52/385215152.db2.gz KJMDRBPKJRMIML-UHFFFAOYSA-N 0 0 246.299 1.245 10 30 BDEERN CN(C(=O)OC(C)(C)C)C1CC2(CO2)C1 ZINC000306266318 385242158 /nfs/dbraw/zinc/24/21/58/385242158.db2.gz GBHDNJZAVILMLB-UHFFFAOYSA-N 0 0 213.277 1.785 10 30 BDEERN Cc1cnn(CCNc2ccc(C#N)nc2)c1 ZINC000226799974 385270176 /nfs/dbraw/zinc/27/01/76/385270176.db2.gz ZQGWIHQKZPJGRV-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN CC(C)C[C@](C)(C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000408002083 385359872 /nfs/dbraw/zinc/35/98/72/385359872.db2.gz KQJLDPPZVKISOF-NTZNESFSSA-N 0 0 238.331 1.998 10 30 BDEERN CS[C@H](C)CC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408005882 385371469 /nfs/dbraw/zinc/37/14/69/385371469.db2.gz SZMLYCFUXMZDHS-OPRDCNLKSA-N 0 0 226.345 1.936 10 30 BDEERN Cc1nn(Cc2ccc(C#N)cc2)cc1N ZINC000584599237 385468264 /nfs/dbraw/zinc/46/82/64/385468264.db2.gz ZPBPFLIXIUFVIL-UHFFFAOYSA-N 0 0 212.256 1.694 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000184369206 385636339 /nfs/dbraw/zinc/63/63/39/385636339.db2.gz CXUFGDVCCNHXSJ-VHSXEESVSA-N 0 0 233.333 1.049 10 30 BDEERN CC(C)N1CC[C@H](N[C@H]2CCC[C@@H]2C#N)C1=O ZINC000408200011 385624160 /nfs/dbraw/zinc/62/41/60/385624160.db2.gz YPILZDSAVRBEDC-WOPDTQHZSA-N 0 0 235.331 1.278 10 30 BDEERN CC(C)Nc1nc(C#N)c(C#N)nc1Cl ZINC000584623258 385647198 /nfs/dbraw/zinc/64/71/98/385647198.db2.gz MOLPPKSJSSSOOB-UHFFFAOYSA-N 0 0 221.651 1.694 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)[C@H](C)[C@@H](C)O1 ZINC000408456241 385690932 /nfs/dbraw/zinc/69/09/32/385690932.db2.gz HCTBEOQBSDDRRQ-OPRDCNLKSA-N 0 0 232.287 1.350 10 30 BDEERN CC(C)[C@H](C)N(C)S(=O)(=O)CCC#N ZINC000408458166 385710371 /nfs/dbraw/zinc/71/03/71/385710371.db2.gz SAEANHFPNPNYHO-VIFPVBQESA-N 0 0 218.322 1.206 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000408378342 385762331 /nfs/dbraw/zinc/76/23/31/385762331.db2.gz DGXCJNOASCZIJQ-UTUOFQBUSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1cc(Br)cc(O)c1O ZINC000258119723 385776684 /nfs/dbraw/zinc/77/66/84/385776684.db2.gz SYYFTXNEGDTVME-UHFFFAOYSA-N 0 0 214.018 1.732 10 30 BDEERN CSC[C@H]1CCCN1S(=O)(=O)CCC#N ZINC000408458947 385724600 /nfs/dbraw/zinc/72/46/00/385724600.db2.gz HAAYRNWOVUSZJN-SECBINFHSA-N 0 0 248.373 1.057 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000320258688 385896727 /nfs/dbraw/zinc/89/67/27/385896727.db2.gz JJFDOAFCEKPVKP-QJPTWQEYSA-N 0 0 225.332 1.866 10 30 BDEERN C[C@@H]1CCC(=NNC(N)=S)CS1 ZINC000575535386 385904164 /nfs/dbraw/zinc/90/41/64/385904164.db2.gz UNIPZGOVMHMYQL-RXMQYKEDSA-N 0 0 203.336 1.091 10 30 BDEERN Cc1ccnc(C(=O)N[C@H]2CCC[C@@H]2C#N)n1 ZINC000408286643 385951783 /nfs/dbraw/zinc/95/17/83/385951783.db2.gz MMSOCTBXNGWEFX-ZJUUUORDSA-N 0 0 230.271 1.207 10 30 BDEERN C#CC(C)(C)Nc1ccc(Br)nn1 ZINC000575561849 386032720 /nfs/dbraw/zinc/03/27/20/386032720.db2.gz VMMXOBIFWMIVQU-UHFFFAOYSA-N 0 0 240.104 1.485 10 30 BDEERN C[C@@H](S)C(=O)NC1CCSCC1 ZINC000235270618 386150095 /nfs/dbraw/zinc/15/00/95/386150095.db2.gz TZQATPQDHHZUAF-ZCFIWIBFSA-N 0 0 205.348 1.317 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)NCCC#N ZINC000408370314 386448396 /nfs/dbraw/zinc/44/83/96/386448396.db2.gz JHVCCMGGUWTNKI-ZJUUUORDSA-N 0 0 210.277 1.077 10 30 BDEERN COc1cc(F)c2ccnc(C(N)=NO)c2c1 ZINC000521400848 386449075 /nfs/dbraw/zinc/44/90/75/386449075.db2.gz DPRXXUXYCVOPGK-UHFFFAOYSA-N 0 0 235.218 1.477 10 30 BDEERN NC(=NO)c1nccc2cc(F)cc(F)c21 ZINC000521400905 386449810 /nfs/dbraw/zinc/44/98/10/386449810.db2.gz FYXKCDWOAPAYPV-UHFFFAOYSA-N 0 0 223.182 1.608 10 30 BDEERN N#Cc1ccc(-c2nc(CC3CC3)no2)[nH]1 ZINC000228640411 386595075 /nfs/dbraw/zinc/59/50/75/386595075.db2.gz JGXLOVYCPDXZSN-UHFFFAOYSA-N 0 0 214.228 1.889 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccoc1 ZINC000061889205 386553747 /nfs/dbraw/zinc/55/37/47/386553747.db2.gz BYHUJZNJHAZRLL-WCBMZHEXSA-N 0 0 204.229 1.702 10 30 BDEERN COC(=O)Cc1c(F)ccc([N+](=O)[O-])c1C#N ZINC000575344729 386709766 /nfs/dbraw/zinc/70/97/66/386709766.db2.gz ZMIJFFNGFJNXKW-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN C#CCCC(=O)ON1C(=O)c2ccccc2C1=O ZINC000307492749 386686298 /nfs/dbraw/zinc/68/62/98/386686298.db2.gz JNWKEBOCQSZQSM-UHFFFAOYSA-N 0 0 243.218 1.154 10 30 BDEERN CCOC(=O)c1cc(OC)cc(C#N)c1OC ZINC000575344444 386691633 /nfs/dbraw/zinc/69/16/33/386691633.db2.gz QRKYYYOGAUPDEY-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN COC(=O)c1ncc(OC(F)(F)F)cc1C#N ZINC000575374234 386787795 /nfs/dbraw/zinc/78/77/95/386787795.db2.gz BGJOEPTYWHSLRR-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1ccc(C#N)c(CO)c1C(F)F ZINC000575387371 386947505 /nfs/dbraw/zinc/94/75/05/386947505.db2.gz DIRBWZIUHYCTEM-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCc1cc([N+](=O)[O-])c(C#N)cc1CC(=O)OC ZINC000575389098 386953197 /nfs/dbraw/zinc/95/31/97/386953197.db2.gz XLMCWZBERFDWAW-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(CO)c1F ZINC000575390057 386954561 /nfs/dbraw/zinc/95/45/61/386954561.db2.gz RCPXXYGMEQOACV-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1c(F)ccc(C#N)c1CO ZINC000575390032 386954968 /nfs/dbraw/zinc/95/49/68/386954968.db2.gz HQCLVHUIFUEQLK-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(F)c1CO ZINC000575390039 386955118 /nfs/dbraw/zinc/95/51/18/386955118.db2.gz KHGNFQXVIOIHJQ-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCc1ccc(C#N)c(CC(=O)OC)c1C=O ZINC000575387892 386956545 /nfs/dbraw/zinc/95/65/45/386956545.db2.gz ZXRYYKQYKHSIRV-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN COC(=O)c1cc(C#N)c(CO)c(C(F)F)c1 ZINC000575387781 386957308 /nfs/dbraw/zinc/95/73/08/386957308.db2.gz ODQGIHXCRGFMII-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCc1cc(CC(=O)OC)c(C#N)cc1OC ZINC000575388007 386959030 /nfs/dbraw/zinc/95/90/30/386959030.db2.gz KWCHUUOLIDLJHZ-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1ccc([N+](=O)[O-])c(C=O)c1C#N ZINC000575390808 386959783 /nfs/dbraw/zinc/95/97/83/386959783.db2.gz BPURDFACLIAYMM-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C#N)c(OC)c1 ZINC000575390572 386960518 /nfs/dbraw/zinc/96/05/18/386960518.db2.gz ZLXWCOHGOLAUBX-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1c(C#N)ccc([N+](=O)[O-])c1C=O ZINC000575391000 386960962 /nfs/dbraw/zinc/96/09/62/386960962.db2.gz NTQKXPBNFCDHNU-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1c(C#N)ccc(C=O)c1[N+](=O)[O-] ZINC000575390814 386961089 /nfs/dbraw/zinc/96/10/89/386961089.db2.gz CKHMHHHNYXBUIC-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(C=O)cc1OC ZINC000575392532 386961731 /nfs/dbraw/zinc/96/17/31/386961731.db2.gz MNZMQYCDKPWFAA-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1cc(C#N)c(OC)cc1C=O ZINC000575392530 386962264 /nfs/dbraw/zinc/96/22/64/386962264.db2.gz MNRCYCFHZQQKRY-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1cc(OC)cc(C#N)c1C=O ZINC000575392456 386962728 /nfs/dbraw/zinc/96/27/28/386962728.db2.gz FOYLGPYZQBJBEC-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)c(OC)c1 ZINC000575393838 386991598 /nfs/dbraw/zinc/99/15/98/386991598.db2.gz WZFMNICJNCRKDU-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1cc(C)c([N+](=O)[O-])c(C#N)c1 ZINC000575395037 386996128 /nfs/dbraw/zinc/99/61/28/386996128.db2.gz VMDUZMUGCAZESS-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)Cc1ccc([N+](=O)[O-])c(C)c1C#N ZINC000575395112 386996862 /nfs/dbraw/zinc/99/68/62/386996862.db2.gz YFLXWEZTCYMRTK-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1c(C#N)c(C)ccc1[N+](=O)[O-] ZINC000575394554 386998246 /nfs/dbraw/zinc/99/82/46/386998246.db2.gz JCDWWLDWHKWSRN-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCc1ccc(C=O)c(CC(=O)OC)c1C#N ZINC000575387578 386949536 /nfs/dbraw/zinc/94/95/36/386949536.db2.gz ILXIOQBDWRUXMR-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)cc1C=O ZINC000575387704 386951215 /nfs/dbraw/zinc/95/12/15/386951215.db2.gz OXHKYCPEBBMDPL-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN C#C[C@@H](O)c1ccc(N)c(Br)c1 ZINC000575461296 387031112 /nfs/dbraw/zinc/03/11/12/387031112.db2.gz XJRJAFKAFCTLJU-SECBINFHSA-N 0 0 226.073 1.698 10 30 BDEERN COc1ncc(C2=CC(=O)CCC2)c(OC)n1 ZINC000498050904 533209143 /nfs/dbraw/zinc/20/91/43/533209143.db2.gz YVCNPGZBYYUGIH-UHFFFAOYSA-N 0 0 234.255 1.630 10 30 BDEERN NC(=NO)c1ccncc1C(F)(F)F ZINC000575432129 387055855 /nfs/dbraw/zinc/05/58/55/387055855.db2.gz HVSJTJZXNWZBLG-UHFFFAOYSA-N 0 0 205.139 1.195 10 30 BDEERN O=C(C#CBr)N[C@]12C[C@H]1CCCC2 ZINC000575454624 387025798 /nfs/dbraw/zinc/02/57/98/387025798.db2.gz ZRVIFHPGLONKOA-PSASIEDQSA-N 0 0 242.116 1.791 10 30 BDEERN C[S@@](=O)/N=C/c1cccc(O)c1Cl ZINC000575469745 387093040 /nfs/dbraw/zinc/09/30/40/387093040.db2.gz IJEWPMPJJJKGDP-ZQNFCJTASA-N 0 0 217.677 1.758 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@H]1CCCO[C@@H]1C ZINC000188862353 387111911 /nfs/dbraw/zinc/11/19/11/387111911.db2.gz OXYYWSIPHXSLAZ-UTUOFQBUSA-N 0 0 238.331 1.810 10 30 BDEERN C[C@H]1[C@H](O)CCCN1C(=O)c1cccc(C#N)c1 ZINC000296113469 387125752 /nfs/dbraw/zinc/12/57/52/387125752.db2.gz QETDFDSMSVXRGJ-GXFFZTMASA-N 0 0 244.294 1.544 10 30 BDEERN C[C@@H]1[C@H](C=O)[C@@H]1C1CN(C(=O)OC(C)(C)C)C1 ZINC000536955085 387167443 /nfs/dbraw/zinc/16/74/43/387167443.db2.gz ORWNVRSMSNRFKI-MIMYLULJSA-N 0 0 239.315 1.934 10 30 BDEERN O=C[C@@H](O)c1c(F)c(F)ccc1Cl ZINC000306208646 387189684 /nfs/dbraw/zinc/18/96/84/387189684.db2.gz LBIZKUJBUGLLIX-ZCFIWIBFSA-N 0 0 206.575 1.851 10 30 BDEERN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)n1C ZINC000336412604 387240517 /nfs/dbraw/zinc/24/05/17/387240517.db2.gz NKFSMRXHSMLRHJ-GHMZBOCLSA-N 0 0 231.299 1.756 10 30 BDEERN CC1CC(CNC(=O)C#CBr)C1 ZINC000575493130 387271639 /nfs/dbraw/zinc/27/16/39/387271639.db2.gz NMBWLTLBSDZHMJ-UHFFFAOYSA-N 0 0 230.105 1.505 10 30 BDEERN COc1cc2nc(C#N)[nH]c(=O)c2cc1OC ZINC000575602828 387366759 /nfs/dbraw/zinc/36/67/59/387366759.db2.gz SCBOPBTYHHPYGE-UHFFFAOYSA-N 0 0 231.211 1.224 10 30 BDEERN CN(C)C(=O)C(=O)/C=C/C#Cc1ccc(F)cc1 ZINC000575602182 387368543 /nfs/dbraw/zinc/36/85/43/387368543.db2.gz LEFWEBBEWVWQPY-GQCTYLIASA-N 0 0 245.253 1.391 10 30 BDEERN Cc1nn(CC(F)(F)F)c(C)c1C#N ZINC000575602198 387369041 /nfs/dbraw/zinc/36/90/41/387369041.db2.gz KMVXUEIWTWVLRK-UHFFFAOYSA-N 0 0 203.167 1.934 10 30 BDEERN C[C@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575496693 387336823 /nfs/dbraw/zinc/33/68/23/387336823.db2.gz OHUBWVJOIXMTLE-KWQFWETISA-N 0 0 226.276 1.582 10 30 BDEERN CCOc1cc(C#N)c(OC)c(OC)c1 ZINC000575671902 387341613 /nfs/dbraw/zinc/34/16/13/387341613.db2.gz RIVFLORXQDXTIZ-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CC(C)(C=O)C1CCS(=O)(=O)CC1 ZINC000575517855 387433798 /nfs/dbraw/zinc/43/37/98/387433798.db2.gz MRRFJQMNVWQZDS-UHFFFAOYSA-N 0 0 204.291 1.036 10 30 BDEERN N#Cc1cc(C(F)(F)F)c(N)cc1N ZINC000575723412 387446443 /nfs/dbraw/zinc/44/64/43/387446443.db2.gz SWSOCDSPLJYLKE-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN CN1C(=O)/C(=C\C=C\C(C#N)C#N)SC1=S ZINC000584658599 387505191 /nfs/dbraw/zinc/50/51/91/387505191.db2.gz JGFYHQLYWXWODZ-CRBCFSCISA-N 0 0 249.320 1.580 10 30 BDEERN C[C@@H]1C[C@@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000052290368 387468883 /nfs/dbraw/zinc/46/88/83/387468883.db2.gz YFGUZLRDURROQY-MUWHJKNJSA-N 0 0 218.216 1.682 10 30 BDEERN COC(=O)c1cccnc1CN(C)[C@@H](C)CC#N ZINC000336789634 387582406 /nfs/dbraw/zinc/58/24/06/387582406.db2.gz UEVXLMJCVLNVTP-JTQLQIEISA-N 0 0 247.298 1.602 10 30 BDEERN Cn1ncc(NCCC#N)c1Br ZINC000575531841 387548276 /nfs/dbraw/zinc/54/82/76/387548276.db2.gz QVBQAQJPOMXIEN-UHFFFAOYSA-N 0 0 229.081 1.508 10 30 BDEERN CCC1CCN(C(=O)C#CBr)CC1 ZINC000306288624 387550752 /nfs/dbraw/zinc/55/07/52/387550752.db2.gz MVQJNIKDOLJKEV-UHFFFAOYSA-N 0 0 244.132 1.991 10 30 BDEERN C[C@@H](CC#N)Nc1cnn(C)c1Br ZINC000575532967 387553918 /nfs/dbraw/zinc/55/39/18/387553918.db2.gz ZESRQFQUUZOPFW-LURJTMIESA-N 0 0 243.108 1.897 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000130493262 134619682 /nfs/dbraw/zinc/61/96/82/134619682.db2.gz AODTXLWBVHVIBQ-UTLUCORTSA-N 0 0 210.277 1.218 10 30 BDEERN CC#CCNc1ccc(Br)nn1 ZINC000575558142 387696970 /nfs/dbraw/zinc/69/69/70/387696970.db2.gz LEMFPLYIHSYKDA-UHFFFAOYSA-N 0 0 226.077 1.096 10 30 BDEERN C=C(C)Cn1cc(N)cc(Br)c1=O ZINC000575560083 387702414 /nfs/dbraw/zinc/70/24/14/387702414.db2.gz RRUMJNCWWMUPFL-UHFFFAOYSA-N 0 0 243.104 1.769 10 30 BDEERN Cc1cccnc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061888425 387847805 /nfs/dbraw/zinc/84/78/05/387847805.db2.gz WRCJNFUHRASIRE-WDEREUQCSA-N 0 0 229.283 1.812 10 30 BDEERN CCOc1cc([N+](=O)[O-])cc(C#N)c1CC#N ZINC000575649953 387889764 /nfs/dbraw/zinc/88/97/64/387889764.db2.gz PMFPLGQZFJXWAP-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN Cc1cc([N+](=O)[O-])c(CC#N)cc1C#N ZINC000575649411 387886499 /nfs/dbraw/zinc/88/64/99/387886499.db2.gz NAEHKHDLVYGJGX-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN CCOc1cc(C#N)cc([N+](=O)[O-])c1CC#N ZINC000575651211 387887997 /nfs/dbraw/zinc/88/79/97/387887997.db2.gz ZETMNJABTRYFGN-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC[C@H](O)C(F)(F)F ZINC000300354061 387986106 /nfs/dbraw/zinc/98/61/06/387986106.db2.gz BCBAYOFDQPLGSJ-FXQIFTODSA-N 0 0 222.210 1.191 10 30 BDEERN C[C@@H](c1cccc(C#N)c1)N1CCO[C@@H](C#N)C1 ZINC000249286204 388167196 /nfs/dbraw/zinc/16/71/96/388167196.db2.gz PKDNXYNFJDVVTA-FZMZJTMJSA-N 0 0 241.294 1.844 10 30 BDEERN N#CC1(C(=O)NC[C@H](O)C(F)F)CCCCC1 ZINC000230237458 388364781 /nfs/dbraw/zinc/36/47/81/388364781.db2.gz QYDDLPBGDWCHJQ-QMMMGPOBSA-N 0 0 246.257 1.203 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(C#N)c1OC ZINC000575387838 388466968 /nfs/dbraw/zinc/46/69/68/388466968.db2.gz XSJHACTUMPKEAX-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CCCS1 ZINC000070436470 388436254 /nfs/dbraw/zinc/43/62/54/388436254.db2.gz HJEKGKXQXUWOQS-AEJSXWLSSA-N 0 0 224.329 1.690 10 30 BDEERN CC(C)(C)OC(=O)N1CC(OC[C@@H]2CO2)C1 ZINC000066309232 388681207 /nfs/dbraw/zinc/68/12/07/388681207.db2.gz OTCZCPIWHUSOBM-SECBINFHSA-N 0 0 229.276 1.021 10 30 BDEERN Nn1cnnc1N=NCc1ccc(Cl)cc1 ZINC000254308911 388639295 /nfs/dbraw/zinc/63/92/95/388639295.db2.gz UUOZUSPUGJRGEI-UHFFFAOYSA-N 0 0 236.666 1.091 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc(C#N)cn1C ZINC000081548106 388720413 /nfs/dbraw/zinc/72/04/13/388720413.db2.gz ISRYXILFFMKROS-AOOOYVTPSA-N 0 0 247.298 1.146 10 30 BDEERN CS(=O)(=O)OCc1ccc2c[nH]nc2c1 ZINC000575462854 388828466 /nfs/dbraw/zinc/82/84/66/388828466.db2.gz GIPVWEGYBXYHFZ-UHFFFAOYSA-N 0 0 226.257 1.039 10 30 BDEERN CS(=O)(=O)OCc1cc(Cl)c[nH]1 ZINC000575464231 388831476 /nfs/dbraw/zinc/83/14/76/388831476.db2.gz GLGGWOAIZLAJJT-UHFFFAOYSA-N 0 0 209.654 1.144 10 30 BDEERN Cn1nc(Br)cc1/C(Cl)=N/O ZINC000575471974 388850899 /nfs/dbraw/zinc/85/08/99/388850899.db2.gz RJPWVXGKNKQPDD-UITAMQMPSA-N 0 0 238.472 1.557 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)CCOC1(C)C ZINC000575497006 388973439 /nfs/dbraw/zinc/97/34/39/388973439.db2.gz RDRDRRVFXYYWEA-GFCCVEGCSA-N 0 0 240.303 1.972 10 30 BDEERN Cc1ccc(NC(=O)CN(C)[C@H](C)C#N)cc1 ZINC000038450872 322815389 /nfs/dbraw/zinc/81/53/89/322815389.db2.gz PEMIGLJIWINFLC-LLVKDONJSA-N 0 0 231.299 1.777 10 30 BDEERN CN1C(=O)COc2ccc(CS)cc21 ZINC000077303289 132235781 /nfs/dbraw/zinc/23/57/81/132235781.db2.gz QRTSSZQOAZZRIE-UHFFFAOYSA-N 0 0 209.270 1.472 10 30 BDEERN CC1(C)COCCN1c1ncccc1C#N ZINC000042463093 132352285 /nfs/dbraw/zinc/35/22/85/132352285.db2.gz QDSSPBULMWUJLZ-UHFFFAOYSA-N 0 0 217.272 1.568 10 30 BDEERN Cc1ccc2c(c1)CCCN2C[C@H](N)C#N ZINC000045305842 132354739 /nfs/dbraw/zinc/35/47/39/132354739.db2.gz PKZMOUABEPPYOX-GFCCVEGCSA-N 0 0 215.300 1.599 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(N2CCOC[C@H]2C)c1 ZINC000051578942 132361525 /nfs/dbraw/zinc/36/15/25/132361525.db2.gz IQCVNFAJCUBYFB-SNVBAGLBSA-N 0 0 249.314 1.315 10 30 BDEERN CCc1nn(C)cc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000221000687 133458746 /nfs/dbraw/zinc/45/87/46/133458746.db2.gz VFLOZMKZGBQOMT-BXKDBHETSA-N 0 0 246.314 1.405 10 30 BDEERN CC[C@@H]1CCCC[C@@H]1NS(=O)(=O)CCC#N ZINC000408457014 133498025 /nfs/dbraw/zinc/49/80/25/133498025.db2.gz MYILXIMEQAUZHP-MNOVXSKESA-N 0 0 244.360 1.788 10 30 BDEERN C[C@@H](O)C1CCN(CC2(C#N)CC2)CC1 ZINC000336386386 134145907 /nfs/dbraw/zinc/14/59/07/134145907.db2.gz CQPVWGMYGKQETB-SNVBAGLBSA-N 0 0 208.305 1.383 10 30 BDEERN C=CC[C@H](CO)Nc1nnc(CCC)s1 ZINC000302145853 134157445 /nfs/dbraw/zinc/15/74/45/134157445.db2.gz REKKYQKOAVYPEL-MRVPVSSYSA-N 0 0 227.333 1.840 10 30 BDEERN C=CCO[C@H]1CCN(c2nccnc2N(C)C)C1 ZINC000302200949 134157559 /nfs/dbraw/zinc/15/75/59/134157559.db2.gz RXQCRDPOEMNMEH-NSHDSACASA-N 0 0 248.330 1.324 10 30 BDEERN C#CCNC(=O)N1CCC[C@H](c2nccs2)C1 ZINC000114817737 134198548 /nfs/dbraw/zinc/19/85/48/134198548.db2.gz UGBCEGAFBYJCDD-JTQLQIEISA-N 0 0 249.339 1.665 10 30 BDEERN C=CCCS(=O)(=O)N[C@@H](CC)C(C)C ZINC000360168877 134199053 /nfs/dbraw/zinc/19/90/53/134199053.db2.gz OZNFIRLMXARYHQ-JTQLQIEISA-N 0 0 219.350 1.917 10 30 BDEERN CC#CCNc1cc(-n2cnnn2)ccc1F ZINC000182305617 134344167 /nfs/dbraw/zinc/34/41/67/134344167.db2.gz JGZSNOXHQHMVGF-UHFFFAOYSA-N 0 0 231.234 1.237 10 30 BDEERN Cc1cnc([C@@H](C)NC(=O)[C@@H](C)C#N)o1 ZINC000226615364 134368031 /nfs/dbraw/zinc/36/80/31/134368031.db2.gz SVDFOQKUJROTJC-POYBYMJQSA-N 0 0 207.233 1.320 10 30 BDEERN CCN(CC#N)C[C@H](O)COCc1ccccc1 ZINC000070380182 134401753 /nfs/dbraw/zinc/40/17/53/134401753.db2.gz IUQZVPQQAGXCPH-AWEZNQCLSA-N 0 0 248.326 1.410 10 30 BDEERN C=CC[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000187717205 134480460 /nfs/dbraw/zinc/48/04/60/134480460.db2.gz GNXWWGHNIZSSFB-VIFPVBQESA-N 0 0 244.294 1.876 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H]1CCCN1C(=O)CC#N ZINC000408228964 134523082 /nfs/dbraw/zinc/52/30/82/134523082.db2.gz LJYVFHGMFLQAMK-NSHDSACASA-N 0 0 246.314 1.614 10 30 BDEERN C=CCN(CCOC)C(=O)[C@@H]1CCCO[C@H]1C ZINC000191963524 134578474 /nfs/dbraw/zinc/57/84/74/134578474.db2.gz STVNFXVRDHYNPM-NWDGAFQWSA-N 0 0 241.331 1.463 10 30 BDEERN Cc1ccnc(C(=O)N[C@H]2CCC[C@H]2C#N)n1 ZINC000408286641 134676459 /nfs/dbraw/zinc/67/64/59/134676459.db2.gz MMSOCTBXNGWEFX-UWVGGRQHSA-N 0 0 230.271 1.207 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)C1(C#N)CCCCC1 ZINC000134260584 134706119 /nfs/dbraw/zinc/70/61/19/134706119.db2.gz HMTNMKNQADPDOZ-WDEREUQCSA-N 0 0 236.315 1.754 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1CCCO[C@H]1C ZINC000408328569 134723318 /nfs/dbraw/zinc/72/33/18/134723318.db2.gz JPZSAYBCXGFRKB-WDEREUQCSA-N 0 0 224.304 1.564 10 30 BDEERN Cc1nn(C)c(C)c1CN[C@@H]1CCC[C@H]1C#N ZINC000061891644 134803933 /nfs/dbraw/zinc/80/39/33/134803933.db2.gz GHDNVGZMVZDVPO-WCQYABFASA-N 0 0 232.331 1.819 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)cn1 ZINC000061889198 134804728 /nfs/dbraw/zinc/80/47/28/134804728.db2.gz BRRPEQQNQGJESE-JQWIXIFHSA-N 0 0 229.283 1.812 10 30 BDEERN C=CC[C@H](CO)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302757936 134860784 /nfs/dbraw/zinc/86/07/84/134860784.db2.gz XGOJMEXATDTLSO-MRVPVSSYSA-N 0 0 248.242 1.210 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H](c2nnc3n2CCC3)C1 ZINC000248473549 135011925 /nfs/dbraw/zinc/01/19/25/135011925.db2.gz WVCHCURYYFZQGU-GHMZBOCLSA-N 0 0 245.330 1.316 10 30 BDEERN C[C@H](C#N)N1CCO[C@@H](c2cccc(O)c2)C1 ZINC000248455382 135012553 /nfs/dbraw/zinc/01/25/53/135012553.db2.gz KYPJXRWHZNEMGK-ZWNOBZJWSA-N 0 0 232.283 1.678 10 30 BDEERN N/C(=N/O)[C@@H]1CCCCN1CCC(F)(F)F ZINC000070913789 135015469 /nfs/dbraw/zinc/01/54/69/135015469.db2.gz RWMMWYPUJKQHHV-ZETCQYMHSA-N 0 0 239.241 1.540 10 30 BDEERN C#CCN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)OC ZINC000249730318 135044364 /nfs/dbraw/zinc/04/43/64/135044364.db2.gz SOORRLPIOMYJGL-UTUOFQBUSA-N 0 0 221.300 1.426 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CCSC1 ZINC000250674075 135058469 /nfs/dbraw/zinc/05/84/69/135058469.db2.gz WBALXQNYOFWNEQ-GUBZILKMSA-N 0 0 224.329 1.548 10 30 BDEERN Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000260136198 135147182 /nfs/dbraw/zinc/14/71/82/135147182.db2.gz ZTYFYYINIVFLFQ-MWLCHTKSSA-N 0 0 217.272 1.447 10 30 BDEERN N#CCc1ncsc1Br ZINC000260310565 135148567 /nfs/dbraw/zinc/14/85/67/135148567.db2.gz DNQKRPSHCFXLJE-UHFFFAOYSA-N 0 0 203.064 1.972 10 30 BDEERN N/C(=N/O)[C@H]1CCCCN1Cc1ccccn1 ZINC000079812367 135362572 /nfs/dbraw/zinc/36/25/72/135362572.db2.gz HUEVHFJGSBDHIZ-LLVKDONJSA-N 0 0 234.303 1.183 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)N1CCCC1 ZINC000091968379 135568931 /nfs/dbraw/zinc/56/89/31/135568931.db2.gz HOPFCNONBWKMPS-ZJUUUORDSA-N 0 0 207.277 1.484 10 30 BDEERN C[C@H]1CCCN(c2nccc(C#N)n2)C1 ZINC000231895279 135640131 /nfs/dbraw/zinc/64/01/31/135640131.db2.gz IROQAAPGFKAIRN-VIFPVBQESA-N 0 0 202.261 1.585 10 30 BDEERN CC1(S(=O)(=O)N[C@@H]2CCC[C@@H]2C#N)CC1 ZINC000335591507 136103397 /nfs/dbraw/zinc/10/33/97/136103397.db2.gz WDWNYDOFFMRIIW-RKDXNWHRSA-N 0 0 228.317 1.151 10 30 BDEERN C=C(C)C(=O)N1CC[C@@]2(CO)CCC[C@@H]12 ZINC000616571335 397983203 /nfs/dbraw/zinc/98/32/03/397983203.db2.gz GBOOUJFMLNJYOZ-ZYHUDNBSSA-N 0 0 209.289 1.326 10 30 BDEERN CC1(C)c2ccccc2CC(C=O)=C1O ZINC000584626045 398079662 /nfs/dbraw/zinc/07/96/62/398079662.db2.gz FJJGHLFEHFRTTA-SNVBAGLBSA-N 0 0 202.253 1.905 10 30 BDEERN CC(C)(C)C(=O)OCCC[C@H](O)CC#CCO ZINC000584647694 398080898 /nfs/dbraw/zinc/08/08/98/398080898.db2.gz CUBBAKSUPYUFFT-LLVKDONJSA-N 0 0 242.315 1.103 10 30 BDEERN CC(C)Cn1cnc(C(=O)/C=C/N(C)C)c1 ZINC000221531673 398119776 /nfs/dbraw/zinc/11/97/76/398119776.db2.gz FQONNSJSCYLWMB-AATRIKPKSA-N 0 0 221.304 1.797 10 30 BDEERN CC(C)NC(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000054825321 167058961 /nfs/dbraw/zinc/05/89/61/167058961.db2.gz DBSLTEOHIUDFMV-GHMZBOCLSA-N 0 0 223.320 1.183 10 30 BDEERN CC[C@H](CC#N)NC(=O)C1C[C@H](C)O[C@@H](C)C1 ZINC000248402229 322869990 /nfs/dbraw/zinc/86/99/90/322869990.db2.gz UQERRQJQPSATDK-JBLDHEPKSA-N 0 0 238.331 1.998 10 30 BDEERN CC[C@@H](CC#N)NC(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000248402230 322870002 /nfs/dbraw/zinc/87/00/02/322870002.db2.gz UQERRQJQPSATDK-USZNOCQGSA-N 0 0 238.331 1.998 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CCCS1 ZINC000250641309 322870818 /nfs/dbraw/zinc/87/08/18/322870818.db2.gz HJEKGKXQXUWOQS-LPEHRKFASA-N 0 0 224.329 1.690 10 30 BDEERN COCCSc1ccc(C#N)cc1N ZINC000035675197 174376084 /nfs/dbraw/zinc/37/60/84/174376084.db2.gz ZYFKRHNQHDGLHY-UHFFFAOYSA-N 0 0 208.286 1.879 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+](C)CCCOC(C)C ZINC000383340583 487609174 /nfs/dbraw/zinc/60/91/74/487609174.db2.gz XWDKULLPEZKJQU-SNVBAGLBSA-N 0 0 215.293 1.373 10 30 BDEERN C#CCNC(=O)[C@@H](C)Oc1ccc(NC)cc1 ZINC000038057223 166183302 /nfs/dbraw/zinc/18/33/02/166183302.db2.gz SGIOTZFJGORGIB-SNVBAGLBSA-N 0 0 232.283 1.245 10 30 BDEERN C#CCNC1=CC(=O)c2ccccc2C1=O ZINC000103095807 166187536 /nfs/dbraw/zinc/18/75/36/166187536.db2.gz JIXRCIGVUDEMSX-UHFFFAOYSA-N 0 0 211.220 1.172 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])CCc2ccccc2C1 ZINC000041731352 166192355 /nfs/dbraw/zinc/19/23/55/166192355.db2.gz XRFGZSWELUBCLD-CQSZACIVSA-N 0 0 229.279 1.222 10 30 BDEERN C#C[C@@H]1OCC[C@@H]1NC(=O)OC(C)(C)C ZINC000039093598 166213395 /nfs/dbraw/zinc/21/33/95/166213395.db2.gz ZZYCHWANMWNDOH-IUCAKERBSA-N 0 0 211.261 1.302 10 30 BDEERN C#Cc1cccc(N[C@@H](CC)C(N)=O)c1 ZINC000061676248 166223721 /nfs/dbraw/zinc/22/37/21/166223721.db2.gz ZSIVKSMWKYLMCG-NSHDSACASA-N 0 0 202.257 1.344 10 30 BDEERN C#Cc1nc(Br)c(Cl)nc1N ZINC000299889550 166226050 /nfs/dbraw/zinc/22/60/50/166226050.db2.gz KXCNRBSNQGSNSS-UHFFFAOYSA-N 0 0 232.468 1.456 10 30 BDEERN C=CCCO[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000126371703 166275395 /nfs/dbraw/zinc/27/53/95/166275395.db2.gz DZGFJYSDGKOLHN-SDDRHHMPSA-N 0 0 241.331 1.603 10 30 BDEERN CCN(CC)C(=O)[C@H](C)N(CCC#N)C1CC1 ZINC000042549111 169757408 /nfs/dbraw/zinc/75/74/08/169757408.db2.gz GPJLMPYJYJDFNR-NSHDSACASA-N 0 0 237.347 1.621 10 30 BDEERN C=CCNC(=O)[C@@H](C)Oc1ccc(CC#N)cc1 ZINC000020311118 166384503 /nfs/dbraw/zinc/38/45/03/166384503.db2.gz YECHHEQKJCQHTQ-LLVKDONJSA-N 0 0 244.294 1.822 10 30 BDEERN C=CCNC(=O)c1cc(N)cn1C(C)C ZINC000040308680 166391402 /nfs/dbraw/zinc/39/14/02/166391402.db2.gz VWPKVTOLRYVWMG-UHFFFAOYSA-N 0 0 207.277 1.567 10 30 BDEERN CC(C)CN[C@H](C#N)c1ccc(O)c(O)c1 ZINC000037939098 167013719 /nfs/dbraw/zinc/01/37/19/167013719.db2.gz MZOKUMUTRRAMNT-SNVBAGLBSA-N 0 0 220.272 1.908 10 30 BDEERN CC(C)NC(=O)CNCc1cc(C#N)ccc1F ZINC000036781769 167058898 /nfs/dbraw/zinc/05/88/98/167058898.db2.gz IGTFLOXAGGZQQQ-UHFFFAOYSA-N 0 0 249.289 1.312 10 30 BDEERN CC(C)NC(=O)NCc1cccc(C#CCO)c1 ZINC000049589769 167072559 /nfs/dbraw/zinc/07/25/59/167072559.db2.gz ZTKOTYOEUTVVSN-UHFFFAOYSA-N 0 0 246.310 1.238 10 30 BDEERN CC(C)NC(=S)N/N=C1\C[C@H]2CC=C[C@@H]12 ZINC000004979637 167093420 /nfs/dbraw/zinc/09/34/20/167093420.db2.gz BMVHKVHNVGCXRH-FLEAMGMESA-N 0 0 223.345 1.811 10 30 BDEERN CC(C)OCCOc1cc(C#N)ccn1 ZINC000019475293 167248576 /nfs/dbraw/zinc/24/85/76/167248576.db2.gz BGJHWUSJRNKQLO-UHFFFAOYSA-N 0 0 206.245 1.757 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)NCc1ccncc1 ZINC000044813780 167340793 /nfs/dbraw/zinc/34/07/93/167340793.db2.gz JKARBYADRKULMD-LLVKDONJSA-N 0 0 217.272 1.494 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1cncc(C#CCO)c1 ZINC000049628548 167379746 /nfs/dbraw/zinc/37/97/46/167379746.db2.gz VEWNEBWHGQEPKG-LLVKDONJSA-N 0 0 246.310 1.200 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CC[NH2+]C[C@@H]1C#N ZINC000259589027 411143241 /nfs/dbraw/zinc/14/32/41/411143241.db2.gz DYTDNFOYOXANOW-IUCAKERBSA-N 0 0 225.292 1.013 10 30 BDEERN CC1=CC(=O)N(C2(C#N)CCCCC2)C1=O ZINC000040365956 168092191 /nfs/dbraw/zinc/09/21/91/168092191.db2.gz XMCIUOKQFCZUSU-UHFFFAOYSA-N 0 0 218.256 1.528 10 30 BDEERN CC1=CC(=O)N([C@H](C#N)C2CCCCC2)C1=O ZINC000040222288 168092653 /nfs/dbraw/zinc/09/26/53/168092653.db2.gz IFMKIVBYZGMUFJ-LLVKDONJSA-N 0 0 232.283 1.774 10 30 BDEERN CC1=NC(C)(C)C2=NNC(C)(C)[C@@]12C#N ZINC000211686380 168132967 /nfs/dbraw/zinc/13/29/67/168132967.db2.gz CBAXAXINEQAVQZ-NSHDSACASA-N 0 0 204.277 1.487 10 30 BDEERN CC1=NC(C)(C)C2=NNC(C)(C)[C@]12C#N ZINC000211686465 168133181 /nfs/dbraw/zinc/13/31/81/168133181.db2.gz CBAXAXINEQAVQZ-LLVKDONJSA-N 0 0 204.277 1.487 10 30 BDEERN CCC(C#N)(CC)N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000040366111 168261017 /nfs/dbraw/zinc/26/10/17/168261017.db2.gz MQBNPJQTPPRYFT-OCAPTIKFSA-N 0 0 206.245 1.074 10 30 BDEERN CCC(C)(C)C(=O)ON1C(=O)CCC1=O ZINC000103641456 168270754 /nfs/dbraw/zinc/27/07/54/168270754.db2.gz HCUZVWBVVSYOCI-UHFFFAOYSA-N 0 0 213.233 1.030 10 30 BDEERN N#Cc1ccc(Br)c(F)n1 ZINC000306703719 411510505 /nfs/dbraw/zinc/51/05/05/411510505.db2.gz MXRWXNAMHZMHSF-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN CCNC(=O)N(C)Cc1ccccc1C#CCO ZINC000049589908 170071865 /nfs/dbraw/zinc/07/18/65/170071865.db2.gz VVTOBBPZHMITSG-UHFFFAOYSA-N 0 0 246.310 1.192 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1ccc(CC#N)cc1 ZINC000048695435 170089319 /nfs/dbraw/zinc/08/93/19/170089319.db2.gz YCFBMTYKYKONGL-SNVBAGLBSA-N 0 0 231.299 1.689 10 30 BDEERN CCNC(=O)[C@@H](C)Oc1ccc(C#N)cc1OC ZINC000007186821 170089756 /nfs/dbraw/zinc/08/97/56/170089756.db2.gz CBEBEGHISRATEQ-SECBINFHSA-N 0 0 248.282 1.470 10 30 BDEERN CCNC(=O)[C@H](C)Nc1ccc(C#N)cc1N ZINC000049193590 170096643 /nfs/dbraw/zinc/09/66/43/170096643.db2.gz DLYKHJQVKJRNHD-QMMMGPOBSA-N 0 0 232.287 1.077 10 30 BDEERN CCN[C@H](C#N)c1ccc(NC(C)=O)cc1 ZINC000020379216 170156398 /nfs/dbraw/zinc/15/63/98/170156398.db2.gz NNJUSULBJXDPAU-GFCCVEGCSA-N 0 0 217.272 1.819 10 30 BDEERN CCOC(=O)C(=O)[C@@H](C#N)c1ccccc1OC ZINC000041298801 170184074 /nfs/dbraw/zinc/18/40/74/170184074.db2.gz KPWSBGMEXLMWFC-JTQLQIEISA-N 0 0 247.250 1.435 10 30 BDEERN CCOC(=O)C(=O)Nc1cc(C#N)ccc1C ZINC000050436655 170184216 /nfs/dbraw/zinc/18/42/16/170184216.db2.gz VROFLWKHGJXRCP-UHFFFAOYSA-N 0 0 232.239 1.368 10 30 BDEERN CCOC(=O)CC(=O)COc1cccc(C#N)c1 ZINC000070169207 170192969 /nfs/dbraw/zinc/19/29/69/170192969.db2.gz FGVOELGRBGEHIQ-UHFFFAOYSA-N 0 0 247.250 1.459 10 30 BDEERN CCOC(=O)N(C)Cc1ccc(C#CCO)cc1 ZINC000049589795 170237488 /nfs/dbraw/zinc/23/74/88/170237488.db2.gz FFRYODBGPSGYPM-UHFFFAOYSA-N 0 0 247.294 1.619 10 30 BDEERN CCOC(=O)Nc1cccc(C#CCCO)c1 ZINC000037551846 170244240 /nfs/dbraw/zinc/24/42/40/170244240.db2.gz ZTOAJHMWHSDVLO-UHFFFAOYSA-N 0 0 233.267 1.989 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1cc(C)nc(C)n1 ZINC000082287630 170244571 /nfs/dbraw/zinc/24/45/71/170244571.db2.gz OEHGXBNJTHUZBD-VIFPVBQESA-N 0 0 219.244 1.264 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1cccc(OC)c1 ZINC000074467974 170244698 /nfs/dbraw/zinc/24/46/98/170244698.db2.gz CGHKJCOCMXBHLD-LLVKDONJSA-N 0 0 233.267 1.941 10 30 BDEERN CCOC(=O)[C@H](C#N)c1ccccc1OC ZINC000039647190 170263971 /nfs/dbraw/zinc/26/39/71/170263971.db2.gz QPSFODVKLJULPR-SNVBAGLBSA-N 0 0 219.240 1.865 10 30 BDEERN CCOC(=O)c1cnn(-c2ccccc2)c1C#N ZINC000026444228 170303408 /nfs/dbraw/zinc/30/34/08/170303408.db2.gz LEVIYCDZXKNQPL-UHFFFAOYSA-N 0 0 241.250 1.921 10 30 BDEERN CCOCC(=O)Nc1ccc(/C(C)=N/O)cc1 ZINC000020252650 170348717 /nfs/dbraw/zinc/34/87/17/170348717.db2.gz LAJMYBULWDUDFH-NTEUORMPSA-N 0 0 236.271 1.860 10 30 BDEERN CCOCCCn1c(C)ccc(C#N)c1=O ZINC000049817863 170386110 /nfs/dbraw/zinc/38/61/10/170386110.db2.gz DLQNDLUVGMPVPD-UHFFFAOYSA-N 0 0 220.272 1.455 10 30 BDEERN CCOCCOS(=O)(=O)c1ccccc1 ZINC000095932288 170420837 /nfs/dbraw/zinc/42/08/37/170420837.db2.gz KLFDANISIXHJNK-UHFFFAOYSA-N 0 0 230.285 1.428 10 30 BDEERN CCOCCOc1ccc(/C(N)=N/O)cc1 ZINC000019866149 170423040 /nfs/dbraw/zinc/42/30/40/170423040.db2.gz XRSJNEXNOOLBIB-UHFFFAOYSA-N 0 0 224.260 1.196 10 30 BDEERN CCOc1ccc([C@H](C#N)NCCCO)cc1 ZINC000020175062 170561906 /nfs/dbraw/zinc/56/19/06/170561906.db2.gz FTAYSAYZYQTQTQ-ZDUSSCGKSA-N 0 0 234.299 1.622 10 30 BDEERN CCOc1cccc(OCC/C(N)=N/O)c1 ZINC000041244242 170582971 /nfs/dbraw/zinc/58/29/71/170582971.db2.gz WOTUKKXIWMASGJ-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN CC[C@@H]1CCCN1c1ncc(N)cc1C#N ZINC000037913051 170983975 /nfs/dbraw/zinc/98/39/75/170983975.db2.gz PJNKQDDRSCHFLA-LLVKDONJSA-N 0 0 216.288 1.914 10 30 BDEERN CC[C@@H]1O[C@@H]1S(=O)(=O)c1ccccc1 ZINC000039101636 171153212 /nfs/dbraw/zinc/15/32/12/171153212.db2.gz RBXBLIZJJFKKTM-VHSXEESVSA-N 0 0 212.270 1.595 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N1CC[C@@H](CCO)C1 ZINC000123304423 171161724 /nfs/dbraw/zinc/16/17/24/171161724.db2.gz ABALKPUDGRCURK-JQWIXIFHSA-N 0 0 224.304 1.157 10 30 BDEERN CC[C@@](C)(C#N)N1C(=O)CCCCC1=O ZINC000040366078 171162737 /nfs/dbraw/zinc/16/27/37/171162737.db2.gz YLJFBASDSQXRPK-NSHDSACASA-N 0 0 208.261 1.608 10 30 BDEERN CC[C@H](C#N)N1CCN(CCOC(C)C)CC1 ZINC000104052415 171219222 /nfs/dbraw/zinc/21/92/22/171219222.db2.gz RSQUVBOPXDWFEZ-CYBMUJFWSA-N 0 0 239.363 1.331 10 30 BDEERN CC[C@H](C)N[C@@]1(C#N)CN2CCC1CC2 ZINC000038064433 171346778 /nfs/dbraw/zinc/34/67/78/171346778.db2.gz KFDIQZOACAXVFB-JQWIXIFHSA-N 0 0 207.321 1.362 10 30 BDEERN CN(C(=O)[C@H](C#N)c1ccccc1)C1CC1 ZINC000061614373 172332188 /nfs/dbraw/zinc/33/21/88/172332188.db2.gz HJJDVZJRKDBCGU-GFCCVEGCSA-N 0 0 214.268 1.915 10 30 BDEERN CN(C)/C=C1\C(=O)Nc2ccccc2C1=O ZINC000100904675 172350533 /nfs/dbraw/zinc/35/05/33/172350533.db2.gz MCVKEGSKDKNPTG-CLFYSBASSA-N 0 0 216.240 1.267 10 30 BDEERN CN(C)/C=C\C(=O)c1cnc2ccccn12 ZINC000142862265 172351378 /nfs/dbraw/zinc/35/13/78/172351378.db2.gz PUMYPORBYBAZNV-VURMDHGXSA-N 0 0 215.256 1.592 10 30 BDEERN CN(c1ccc(C#N)cc1)c1ncc(N)cn1 ZINC000061979777 172946541 /nfs/dbraw/zinc/94/65/41/172946541.db2.gz QLGOLDPNYGGXRD-UHFFFAOYSA-N 0 0 225.255 1.698 10 30 BDEERN CN1CCCN(c2ccc(F)cc2C#N)CC1=O ZINC000228026496 173016348 /nfs/dbraw/zinc/01/63/48/173016348.db2.gz DLBQWDHCLPAHPZ-UHFFFAOYSA-N 0 0 247.273 1.366 10 30 BDEERN CN1CCO[C@@H](CNc2cccc(F)c2C#N)C1 ZINC000112012853 173102282 /nfs/dbraw/zinc/10/22/82/173102282.db2.gz MGADJUYPLJCRNG-JTQLQIEISA-N 0 0 249.289 1.440 10 30 BDEERN CNC(=O)C1CN(c2cc(Cl)ccc2C#N)C1 ZINC000302213348 173227731 /nfs/dbraw/zinc/22/77/31/173227731.db2.gz NLNNTVOGWXITBJ-UHFFFAOYSA-N 0 0 249.701 1.394 10 30 BDEERN CNC(=O)CCNc1cc(C)ccc1C#N ZINC000051580315 173260233 /nfs/dbraw/zinc/26/02/33/173260233.db2.gz ZLQWYXGBRGLNEC-UHFFFAOYSA-N 0 0 217.272 1.415 10 30 BDEERN CNC(=O)CCn1c(CC#N)nc2ccccc21 ZINC000104343660 173264862 /nfs/dbraw/zinc/26/48/62/173264862.db2.gz KZIWOOAXAVDYJQ-UHFFFAOYSA-N 0 0 242.282 1.238 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(F)c(C#N)c1 ZINC000051636738 173295573 /nfs/dbraw/zinc/29/55/73/173295573.db2.gz XLCZSKVWGYWKNV-SSDOTTSWSA-N 0 0 221.235 1.244 10 30 BDEERN CNC(=O)[C@H](C)Oc1cccc(C#N)c1 ZINC000020306946 173304228 /nfs/dbraw/zinc/30/42/28/173304228.db2.gz WFRMVCVQQJAGKO-QMMMGPOBSA-N 0 0 204.229 1.072 10 30 BDEERN CNC(=S)N/N=C/c1cccc(C)c1 ZINC000006216720 173315443 /nfs/dbraw/zinc/31/54/43/173315443.db2.gz FYVNVWXJABBSFT-KPKJPENVSA-N 0 0 207.302 1.423 10 30 BDEERN CN[C@@H](C#N)COc1cccc(OC)c1OC ZINC000019666351 173410370 /nfs/dbraw/zinc/41/03/70/173410370.db2.gz RGXXOXPQVKITPK-VIFPVBQESA-N 0 0 236.271 1.194 10 30 BDEERN CN[C@H](C#N)COc1cccc(C)c1C ZINC000019666270 173441564 /nfs/dbraw/zinc/44/15/64/173441564.db2.gz LJZICJJULQENDY-LLVKDONJSA-N 0 0 204.273 1.794 10 30 BDEERN COCCC(=O)Nc1ccccc1OCC#N ZINC000053731227 174137915 /nfs/dbraw/zinc/13/79/15/174137915.db2.gz PTJZORATZCJUHT-UHFFFAOYSA-N 0 0 234.255 1.564 10 30 BDEERN COCCN(C1CC1)[C@@H]1CCC[C@@H]1C#N ZINC000042518254 174284460 /nfs/dbraw/zinc/28/44/60/174284460.db2.gz YAMWHAYBGJVWSV-ZYHUDNBSSA-N 0 0 208.305 1.789 10 30 BDEERN COCCN(C[C@@H](C)C#N)[C@@H](C)COC ZINC000042607435 174298016 /nfs/dbraw/zinc/29/80/16/174298016.db2.gz JXECUNKMRAIQMH-QWRGUYRKSA-N 0 0 214.309 1.129 10 30 BDEERN COC[C@@H](C)Nc1ccc(C#N)cc1N ZINC000035674332 174461735 /nfs/dbraw/zinc/46/17/35/174461735.db2.gz VTOYDXVHCFEHLN-MRVPVSSYSA-N 0 0 205.261 1.587 10 30 BDEERN COc1ccc(CN[C@H]2CCC[C@@H]2C#N)cn1 ZINC000062070621 175112112 /nfs/dbraw/zinc/11/21/12/175112112.db2.gz QUPIYTZGYCQSKD-NEPJUHHUSA-N 0 0 231.299 1.872 10 30 BDEERN COc1ccc2c(c1OC)CCN[C@H]2CC#N ZINC000031719470 175221689 /nfs/dbraw/zinc/22/16/89/175221689.db2.gz KSAYFZYVVFNGIK-NSHDSACASA-N 0 0 232.283 1.804 10 30 BDEERN COc1cccc(/C=N\n2cnnc2)c1 ZINC000033286849 175241769 /nfs/dbraw/zinc/24/17/69/175241769.db2.gz IUDSBXGPCQKLLY-MLPAPPSSSA-N 0 0 202.217 1.169 10 30 BDEERN COc1cccc(CCN2C[C@H](C#N)CC2=O)c1 ZINC000011894015 175251704 /nfs/dbraw/zinc/25/17/04/175251704.db2.gz GZXZQZGHLAKTCZ-LBPRGKRZSA-N 0 0 244.294 1.610 10 30 BDEERN COc1cccc(CCN2C[C@@H](C#N)CC2=O)c1 ZINC000011894012 175252232 /nfs/dbraw/zinc/25/22/32/175252232.db2.gz GZXZQZGHLAKTCZ-GFCCVEGCSA-N 0 0 244.294 1.610 10 30 BDEERN COc1cccc(OCC[C@@H](N)C#N)c1OC ZINC000019666733 175283480 /nfs/dbraw/zinc/28/34/80/175283480.db2.gz MNXIJKQGRRZJSE-SECBINFHSA-N 0 0 236.271 1.324 10 30 BDEERN COc1nc(N(CCC#N)C2CC2)ccc1N ZINC000042531258 175392671 /nfs/dbraw/zinc/39/26/71/175392671.db2.gz SHBZOLJAFZUFOY-UHFFFAOYSA-N 0 0 232.287 1.555 10 30 BDEERN CS(=O)(=O)N/N=C/c1cccc(Cl)c1 ZINC000005527624 175426445 /nfs/dbraw/zinc/42/64/45/175426445.db2.gz XTFWDHCKYIVKEY-UXBLZVDNSA-N 0 0 232.692 1.223 10 30 BDEERN C[C@@H](Oc1ccc(C#N)cc1)C(=O)/C=C\N(C)C ZINC000033373123 176003780 /nfs/dbraw/zinc/00/37/80/176003780.db2.gz ACLQWJMVPLTPKF-TYBABMIJSA-N 0 0 244.294 1.970 10 30 BDEERN C[C@@H](S)c1nnc([C@@H]2CCCCN2)o1 ZINC000083347546 176006901 /nfs/dbraw/zinc/00/69/01/176006901.db2.gz AXBBQRPNAVPMSO-RQJHMYQMSA-N 0 0 213.306 1.875 10 30 BDEERN C[C@@H]1CCCN1c1ccc(/C(N)=N/O)cc1F ZINC000037910969 176111953 /nfs/dbraw/zinc/11/19/53/176111953.db2.gz GJEVNQTXZKTKGN-MRVPVSSYSA-N 0 0 237.278 1.909 10 30 BDEERN C[C@@H]1CCN(c2nccc(C#N)n2)[C@@H]1C ZINC000297467328 176182677 /nfs/dbraw/zinc/18/26/77/176182677.db2.gz KOYIUWKZTVBYAK-RKDXNWHRSA-N 0 0 202.261 1.583 10 30 BDEERN C[C@@H]1CN(Cc2ccc(C#N)o2)C[C@@H](C)O1 ZINC000127045033 176303491 /nfs/dbraw/zinc/30/34/91/176303491.db2.gz HRWOUPWDMFHNGH-NXEZZACHSA-N 0 0 220.272 1.760 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)COc1ccc(C#N)cc1 ZINC000052290235 176399716 /nfs/dbraw/zinc/39/97/16/176399716.db2.gz CDPUKNJFUJQVPH-SKDRFNHKSA-N 0 0 230.267 1.462 10 30 BDEERN C[C@@H]1Cc2ccccc2N1CC/C(N)=N/O ZINC000019480538 176451690 /nfs/dbraw/zinc/45/16/90/176451690.db2.gz VHQCYCAXMIBLPI-SECBINFHSA-N 0 0 219.288 1.574 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)c1cc(N)cc(N)c1 ZINC000063084965 176596794 /nfs/dbraw/zinc/59/67/94/176596794.db2.gz KJNKQCCFNKHHCY-MRVPVSSYSA-N 0 0 232.287 1.225 10 30 BDEERN C[C@H](Cc1ccccc1)NC(=O)CC#N ZINC000062189225 176724124 /nfs/dbraw/zinc/72/41/24/176724124.db2.gz LSBDYBMWQRQJEJ-SNVBAGLBSA-N 0 0 202.257 1.647 10 30 BDEERN C[C@H](c1c(C#N)cnn1C)C(F)(F)F ZINC000075840181 177032276 /nfs/dbraw/zinc/03/22/76/177032276.db2.gz WOAYRZSJUZHFGY-RXMQYKEDSA-N 0 0 203.167 1.958 10 30 BDEERN C[C@H]1CCN(c2ccc(N)cc2C#N)C1 ZINC000041021239 177171248 /nfs/dbraw/zinc/17/12/48/177171248.db2.gz WHPXXBIUCDXZJX-VIFPVBQESA-N 0 0 201.273 1.987 10 30 BDEERN C[C@@H]1CO[C@@H](C)CN1Cc1cccnc1C#N ZINC000061664313 177266402 /nfs/dbraw/zinc/26/64/02/177266402.db2.gz BJGSUIZFOMEREG-MNOVXSKESA-N 0 0 231.299 1.562 10 30 BDEERN C[C@H]1Cc2[nH]c(=O)c(C#N)cc2[C@H](C)C1 ZINC000049812447 177388113 /nfs/dbraw/zinc/38/81/13/177388113.db2.gz OMEJIMIRKJIQKH-HTQZYQBOSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@H]1Sc2ccc(C#N)cc2NC1=O ZINC000082592971 177413636 /nfs/dbraw/zinc/41/36/36/177413636.db2.gz NHERWXKDMQYRQH-ZCFIWIBFSA-N 0 0 204.254 1.991 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)CCC1CC1 ZINC000400952468 226352401 /nfs/dbraw/zinc/35/24/01/226352401.db2.gz CVPVUQACTLZKNR-WDEREUQCSA-N 0 0 206.289 1.985 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+](C)CCOCc1ccccc1 ZINC000383869997 487677712 /nfs/dbraw/zinc/67/77/12/487677712.db2.gz VNLFWVNXFXNZET-CYBMUJFWSA-N 0 0 249.310 1.774 10 30 BDEERN CCc1nn(CCC(C)C)c(N)c1C#N ZINC000087503536 259085387 /nfs/dbraw/zinc/08/53/87/259085387.db2.gz LISMQXPLXWBYQO-UHFFFAOYSA-N 0 0 206.293 1.945 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)NC2(C#N)CCC2)O1 ZINC000150948156 323003730 /nfs/dbraw/zinc/00/37/30/323003730.db2.gz XYTKADDAVVKAGK-IUCAKERBSA-N 0 0 208.261 1.116 10 30 BDEERN C[C@@H]1C[C@@H](CNc2ccnc(C#N)n2)C[C@H](C)O1 ZINC000570106672 323050084 /nfs/dbraw/zinc/05/00/84/323050084.db2.gz MLKXGGDKFWHESW-JGPRNRPPSA-N 0 0 246.314 1.386 10 30 BDEERN CCN(CC)C(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000048724748 323108501 /nfs/dbraw/zinc/10/85/01/323108501.db2.gz ZRCSRXKLAYGYNN-UHFFFAOYSA-N 0 0 245.282 1.365 10 30 BDEERN C=C(C)COCCNC(=O)C1CC(C)C1 ZINC000531636986 323110837 /nfs/dbraw/zinc/11/08/37/323110837.db2.gz PVXIXUVYYTVPPH-UHFFFAOYSA-N 0 0 211.305 1.741 10 30 BDEERN Cc1c(CN(CCC#N)C(C)C)cnn1C ZINC000534342247 323117972 /nfs/dbraw/zinc/11/79/72/323117972.db2.gz YKTCRQXYTNXANB-UHFFFAOYSA-N 0 0 220.320 1.853 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1OCC[C@H]1C ZINC000133303126 325285189 /nfs/dbraw/zinc/28/51/89/325285189.db2.gz NDPFPGMVKSYYOT-MNOVXSKESA-N 0 0 227.304 1.120 10 30 BDEERN C[C@H](C[C@H]1CCCO1)NC(=O)C1(C#N)CCC1 ZINC000134760691 325375632 /nfs/dbraw/zinc/37/56/32/325375632.db2.gz SVSKNUMPRKPLDD-GHMZBOCLSA-N 0 0 236.315 1.754 10 30 BDEERN C[C@H](C[C@@H]1CCCO1)NC(=O)C1(C#N)CCC1 ZINC000134760651 325375820 /nfs/dbraw/zinc/37/58/20/325375820.db2.gz SVSKNUMPRKPLDD-MNOVXSKESA-N 0 0 236.315 1.754 10 30 BDEERN N#CCCCCNC(=S)NCCF ZINC000757130089 582505371 /nfs/dbraw/zinc/50/53/71/582505371.db2.gz LFRBAHWHJINETC-UHFFFAOYSA-N 0 0 203.286 1.114 10 30 BDEERN C=CC[C@@H](CO)Nc1nnc(CCC)s1 ZINC000302145855 534319551 /nfs/dbraw/zinc/31/95/51/534319551.db2.gz REKKYQKOAVYPEL-QMMMGPOBSA-N 0 0 227.333 1.840 10 30 BDEERN CC(C)(C)OC(=O)N1CCC(OCC=O)CC1 ZINC000090669682 518801552 /nfs/dbraw/zinc/80/15/52/518801552.db2.gz PFIYJJZAUDZHIC-UHFFFAOYSA-N 0 0 243.303 1.601 10 30 BDEERN CC(=NO)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000242718259 519350919 /nfs/dbraw/zinc/35/09/19/519350919.db2.gz XHJCYRIQWZMLHM-ZDUSSCGKSA-N 0 0 234.299 1.738 10 30 BDEERN C=CCCC(=O)N1CCN(CCOC)[C@@H](C)C1 ZINC000117295191 534605626 /nfs/dbraw/zinc/60/56/26/534605626.db2.gz WNBRGMIELWCUJH-LBPRGKRZSA-N 0 0 240.347 1.132 10 30 BDEERN C=CCCC(=O)NC[C@H]1CCCC[C@H]1O ZINC000082992510 534616053 /nfs/dbraw/zinc/61/60/53/534616053.db2.gz LFRRMZMMSQEZFT-GHMZBOCLSA-N 0 0 211.305 1.620 10 30 BDEERN COc1cc(N=CN(C)C)c(C#N)cc1[N+](=O)[O-] ZINC000301054801 522639410 /nfs/dbraw/zinc/63/94/10/522639410.db2.gz KRQJJPTWQAWICH-UHFFFAOYSA-N 0 0 248.242 1.696 10 30 BDEERN CCn1nc(-c2ccnn2C)c(C#N)c1Cl ZINC000725257922 538069857 /nfs/dbraw/zinc/06/98/57/538069857.db2.gz ZQHXYEQBCPSXMB-UHFFFAOYSA-N 0 0 235.678 1.829 10 30 BDEERN C=C[C@H](O)c1cc2c(c(OC)c1)OCO2 ZINC000014818163 560098956 /nfs/dbraw/zinc/09/89/56/560098956.db2.gz LCVLPWQYHIJWCD-QMMMGPOBSA-N 0 0 208.213 1.643 10 30 endogenous,in-man BDEERN C=CCCn1cc(N)c(=O)c(Br)c1 ZINC000711285203 582457503 /nfs/dbraw/zinc/45/75/03/582457503.db2.gz CJAKKLDFOLXYJM-UHFFFAOYSA-N 0 0 243.104 1.769 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@@H](C)CCOC ZINC000757136148 582515448 /nfs/dbraw/zinc/51/54/48/582515448.db2.gz ZCAOUXQHRKZVPI-IUCAKERBSA-N 0 0 216.350 1.450 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H](S)CO1 ZINC000757166320 582547762 /nfs/dbraw/zinc/54/77/62/582547762.db2.gz SHTPXTDXESTPCU-ZCFIWIBFSA-N 0 0 205.279 1.467 10 30 BDEERN CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NO ZINC000113382196 588838108 /nfs/dbraw/zinc/83/81/08/588838108.db2.gz XCLCZIYJWOZYGE-SSDOTTSWSA-N 0 0 232.280 1.041 10 30 BDEERN CCCCCCC[C@@](O)(C[NH3+])CC(=O)[O-] ZINC000725259649 582802662 /nfs/dbraw/zinc/80/26/62/582802662.db2.gz FIUZXBGOLKQDET-NSHDSACASA-N 0 0 217.309 1.511 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]12CCO[C@H]2C ZINC000251223131 583978646 /nfs/dbraw/zinc/97/86/46/583978646.db2.gz ZAPQVQWDZZYVQN-ZMLRMANQSA-N 0 0 228.288 1.666 10 30 BDEERN Cc1c(Br)[nH]c(N)c1C#N ZINC000757068793 586424188 /nfs/dbraw/zinc/42/41/88/586424188.db2.gz FAXZKAOXMHVALS-UHFFFAOYSA-N 0 0 200.039 1.540 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@@H](C)CCOC ZINC000757136131 586426946 /nfs/dbraw/zinc/42/69/46/586426946.db2.gz ZCAOUXQHRKZVPI-BDAKNGLRSA-N 0 0 216.350 1.450 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@H](C)CCOC ZINC000757136137 586427122 /nfs/dbraw/zinc/42/71/22/586427122.db2.gz ZCAOUXQHRKZVPI-DTWKUNHWSA-N 0 0 216.350 1.450 10 30 BDEERN CC1CCC(C2COS(=O)(=O)OC2)CC1 ZINC000757193387 586436254 /nfs/dbraw/zinc/43/62/54/586436254.db2.gz UZBNVHIMHYJJIG-UHFFFAOYSA-N 0 0 234.317 1.721 10 30 BDEERN C[C@H](C#N)NC(=O)c1c(Cl)nc2ccccn21 ZINC000125260303 590159707 /nfs/dbraw/zinc/15/97/07/590159707.db2.gz NSKLVMWLIFHNBI-SSDOTTSWSA-N 0 0 248.673 1.630 10 30 BDEERN C#CC[C@H](OC(=O)[C@@H]1CC[C@H](C)O1)C1CC1 ZINC000126191678 590246807 /nfs/dbraw/zinc/24/68/07/590246807.db2.gz NBCDSCWKHXWZMY-DLOVCJGASA-N 0 0 222.284 1.899 10 30 BDEERN C#CCCCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300399829 592510695 /nfs/dbraw/zinc/51/06/95/592510695.db2.gz XFPBFYAHQIBWGN-ZSBIGDGJSA-N 0 0 205.301 1.952 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000300665946 592517052 /nfs/dbraw/zinc/51/70/52/592517052.db2.gz ZISGXMXTSNQXDP-YFKTTZPYSA-N 0 0 236.315 1.610 10 30 BDEERN Cc1c(C(=O)N[C@@H](C)C2CC2)cnn1CCC#N ZINC000826718871 592704393 /nfs/dbraw/zinc/70/43/93/592704393.db2.gz HACWBJXIUVSOAC-VIFPVBQESA-N 0 0 246.314 1.634 10 30 BDEERN Cc1nc(C#N)cc(N[C@@H](C)[C@H]2CCCO2)n1 ZINC000308274898 631240691 /nfs/dbraw/zinc/24/06/91/631240691.db2.gz VAMIYLMPNXVTMJ-GZMMTYOYSA-N 0 0 232.287 1.636 10 30 BDEERN Cc1nc(C#N)cc(N2CCC[C@H]2CCCO)n1 ZINC000308387638 631309016 /nfs/dbraw/zinc/30/90/16/631309016.db2.gz VXJYMSMIFRKGJZ-LBPRGKRZSA-N 0 0 246.314 1.398 10 30 BDEERN CC#CCCNc1cc(C(=O)OC)ccn1 ZINC000234585272 631642357 /nfs/dbraw/zinc/64/23/57/631642357.db2.gz OMBGKAWZZRKJBE-UHFFFAOYSA-N 0 0 218.256 1.694 10 30 BDEERN C=CC[NH2+][C@@H](C(=O)[O-])c1cccc(OC)c1 ZINC000051960696 632766989 /nfs/dbraw/zinc/76/69/89/632766989.db2.gz FVUNNNHEBYZOSC-LLVKDONJSA-N 0 0 221.256 1.597 10 30 BDEERN Cc1cc(C#N)ccc1N1CCO[C@H](CO)C1 ZINC000328417046 633762651 /nfs/dbraw/zinc/76/26/51/633762651.db2.gz XOSRZZAEJWJKLX-LBPRGKRZSA-N 0 0 232.283 1.064 10 30 BDEERN CC#CCNc1ccc(C(=O)OCC)cn1 ZINC000168002482 636284419 /nfs/dbraw/zinc/28/44/19/636284419.db2.gz VUKWCZNKOZUUKM-UHFFFAOYSA-N 0 0 218.256 1.694 10 30 BDEERN C=C[C@@H](N[C@@H]1COc2ccccc21)C(=O)OC ZINC000304222554 636320722 /nfs/dbraw/zinc/32/07/22/636320722.db2.gz WMBIFIJOZOAYOM-GHMZBOCLSA-N 0 0 233.267 1.437 10 30 BDEERN C=CCOc1ccccc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346438708 637138187 /nfs/dbraw/zinc/13/81/87/637138187.db2.gz XVICZALNBNIKJL-GHMZBOCLSA-N 0 0 249.310 1.751 10 30 BDEERN C[C@H](O)[C@H](C)NC(=O)Nc1ccc(CC#N)cc1 ZINC000348209578 638587642 /nfs/dbraw/zinc/58/76/42/638587642.db2.gz YUNGPMIVSUUVBC-UWVGGRQHSA-N 0 0 247.298 1.643 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@@H]2C(=O)OCC ZINC000227527340 640839938 /nfs/dbraw/zinc/83/99/38/640839938.db2.gz DMBHPZBNUAHZFH-FOGDFJRCSA-N 0 0 228.288 1.666 10 30 BDEERN Cc1cnc(CN[C@@H]2CCCC[C@@H]2C#N)cn1 ZINC000061321034 640951948 /nfs/dbraw/zinc/95/19/48/640951948.db2.gz VLOAJXZDYTUFOB-DGCLKSJQSA-N 0 0 230.315 1.957 10 30 BDEERN COC(=O)[C@@H]1C[C@H]1C(=O)[C@@H](C#N)c1ccccn1 ZINC000171364332 640973515 /nfs/dbraw/zinc/97/35/15/640973515.db2.gz NXGUVCZMJRYRFH-BBBLOLIVSA-N 0 0 244.250 1.067 10 30 BDEERN C#C[C@@H](CCC)Nc1cc[nH+]cc1C(=O)[O-] ZINC000229997368 641003583 /nfs/dbraw/zinc/00/35/83/641003583.db2.gz HKCKTPMWFKAZSJ-VIFPVBQESA-N 0 0 218.256 1.994 10 30 BDEERN COC1CC(NC(=O)c2ccc(C#N)cc2)C1 ZINC000230629371 641074590 /nfs/dbraw/zinc/07/45/90/641074590.db2.gz BQVSGEALEPJZSK-UHFFFAOYSA-N 0 0 230.267 1.465 10 30 BDEERN C#CCCCCC(=O)NC[C@H]1CCCC[C@H]1O ZINC000180237840 642781128 /nfs/dbraw/zinc/78/11/28/642781128.db2.gz ONPSJSRPZNWRMG-CHWSQXEVSA-N 0 0 237.343 1.847 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000185285779 643287384 /nfs/dbraw/zinc/28/73/84/643287384.db2.gz FOVRLLROCBRENB-WDEREUQCSA-N 0 0 223.316 1.720 10 30 BDEERN CCCCn1cc(COS(C)(=O)=O)c(C)n1 ZINC000757196471 643368359 /nfs/dbraw/zinc/36/83/59/643368359.db2.gz VCYDZVHOYZQFFO-UHFFFAOYSA-N 0 0 246.332 1.468 10 30 BDEERN CCCCCCCS(=O)(=O)N[C@H](C)C#N ZINC000194798793 644347306 /nfs/dbraw/zinc/34/73/06/644347306.db2.gz VWVHKDQYRIRGPT-SNVBAGLBSA-N 0 0 232.349 1.788 10 30 BDEERN C=C(Cl)CN1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000247437654 644639136 /nfs/dbraw/zinc/63/91/36/644639136.db2.gz ZLDFCESNLBDMLK-QWRGUYRKSA-N 0 0 232.755 1.126 10 30 BDEERN CSC1CC(NC(=O)C2(C#N)CC(C)C2)C1 ZINC000707299180 712169266 /nfs/dbraw/zinc/16/92/66/712169266.db2.gz SOIRUXSMDCWOHD-UHFFFAOYSA-N 0 0 238.356 1.936 10 30 BDEERN COCC1CC(Nc2ccc(C#N)nn2)C1 ZINC000713925727 712473189 /nfs/dbraw/zinc/47/31/89/712473189.db2.gz BZAMWMMWXVTWST-UHFFFAOYSA-N 0 0 218.260 1.185 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@@H]1C#N)[C@@H]1CCCO1 ZINC000720604848 712857999 /nfs/dbraw/zinc/85/79/99/712857999.db2.gz BBQXKQPINYCYNC-QCNOEVLYSA-N 0 0 236.315 1.610 10 30 BDEERN Cc1nc(C#N)cc(N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000308281808 711520596 /nfs/dbraw/zinc/52/05/96/711520596.db2.gz YCNJIOMWGZZTEI-ZYHUDNBSSA-N 0 0 246.314 1.620 10 30 BDEERN C[C@@H]1COC[C@H](C)N1Cc1cncc(C#N)c1 ZINC000721571762 711647175 /nfs/dbraw/zinc/64/71/75/711647175.db2.gz HYFIWNUJBWJYBW-PHIMTYICSA-N 0 0 231.299 1.562 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000357522242 711949728 /nfs/dbraw/zinc/94/97/28/711949728.db2.gz AHNNPIZTJDQMBI-YUMQZZPRSA-N 0 0 235.243 1.648 10 30 BDEERN C#CCN(C)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700698638 712003785 /nfs/dbraw/zinc/00/37/85/712003785.db2.gz MQURWHXTUDBWDW-CYBMUJFWSA-N 0 0 229.279 1.220 10 30 BDEERN Cc1cc(C#N)ccc1N[C@@H]1CCOC[C@@H]1O ZINC000706705057 712152718 /nfs/dbraw/zinc/15/27/18/712152718.db2.gz LFERMGSMZJWKTF-OLZOCXBDSA-N 0 0 232.283 1.428 10 30 BDEERN C=C[C@@H](C(=O)OC)N1CCC[C@H](C(C)=O)C1 ZINC000707771201 712177743 /nfs/dbraw/zinc/17/77/43/712177743.db2.gz XEFPAVJCFNTKKV-QWRGUYRKSA-N 0 0 225.288 1.015 10 30 BDEERN CC(=O)[C@H]1CCCN(C(=O)CSCC#N)C1 ZINC000707755417 712177813 /nfs/dbraw/zinc/17/78/13/712177813.db2.gz NKPSLASWBGLNAV-JTQLQIEISA-N 0 0 240.328 1.071 10 30 BDEERN C[C@H](C(N)=O)N(C)c1cccc(F)c1C#N ZINC000711052342 712276679 /nfs/dbraw/zinc/27/66/79/712276679.db2.gz PJLRSIOIMHZBQH-SSDOTTSWSA-N 0 0 221.235 1.007 10 30 BDEERN C=CCS(=O)(=O)N(C)CC1CC(C)C1 ZINC000711091795 712280331 /nfs/dbraw/zinc/28/03/31/712280331.db2.gz CKAKHDYRQGGXCE-UHFFFAOYSA-N 0 0 217.334 1.480 10 30 BDEERN C=C(Cl)COC(=O)C[C@H](O)C(C)C ZINC000379388770 712381092 /nfs/dbraw/zinc/38/10/92/712381092.db2.gz KCECZZYWTCUXDV-QMMMGPOBSA-N 0 0 206.669 1.689 10 30 BDEERN COCC1CC(NC(=O)c2ccc(C#N)cn2)C1 ZINC000713947831 712474575 /nfs/dbraw/zinc/47/45/75/712474575.db2.gz UGOMFQQYENEQOX-UHFFFAOYSA-N 0 0 245.282 1.108 10 30 BDEERN C#CC[C@H](COC)Nc1nccnc1CCC ZINC000716398066 712558045 /nfs/dbraw/zinc/55/80/45/712558045.db2.gz HEIUKFULYZCZJV-LLVKDONJSA-N 0 0 233.315 1.879 10 30 BDEERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)C1 ZINC000718507695 712767481 /nfs/dbraw/zinc/76/74/81/712767481.db2.gz VEIUJMGVSHBZIF-NAKRPEOUSA-N 0 0 222.288 1.220 10 30 BDEERN Cc1nsc(N[C@@H](C)c2cn(C)nn2)c1C#N ZINC000720570171 712852316 /nfs/dbraw/zinc/85/23/16/712852316.db2.gz DEFQPRNPZFHJEM-ZETCQYMHSA-N 0 0 248.315 1.625 10 30 BDEERN C[C@H](Nc1ncccc1C#N)c1cn(C)nn1 ZINC000720591863 712855907 /nfs/dbraw/zinc/85/59/07/712855907.db2.gz QNNMTMICHAVJKC-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CC(C)(C)OC1(C)C)C(=O)[O-] ZINC000709740209 977469069 /nfs/dbraw/zinc/46/90/69/977469069.db2.gz ZMNJNGZZRCKHCP-UWVGGRQHSA-N 0 0 241.331 1.809 10 30 BDEERN C=C[C@@H]([NH2+]CC1(OC)CCCC1)C(=O)[O-] ZINC000379946476 971666889 /nfs/dbraw/zinc/66/68/89/971666889.db2.gz QYZNVBJAIZAIEF-SECBINFHSA-N 0 0 213.277 1.174 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])C[C@@H](C)C(C)(C)C ZINC000379804133 951175574 /nfs/dbraw/zinc/17/55/74/951175574.db2.gz LMRZKLXBQBFWJV-SNVBAGLBSA-N 0 0 211.305 1.688 10 30 BDEERN C=CC[N@@H+](C)CC1(O)CCC(C(=O)[O-])CC1 ZINC000383629299 951257186 /nfs/dbraw/zinc/25/71/86/951257186.db2.gz BDGVIAVJSWWTFD-UHFFFAOYSA-N 0 0 227.304 1.110 10 30 BDEERN N#CCCOCC[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000385284889 951278884 /nfs/dbraw/zinc/27/88/84/951278884.db2.gz HFXPZBTZXKWYMM-LBPRGKRZSA-N 0 0 248.282 1.332 10 30 BDEERN C[C@@H](C#N)OCC[NH2+][C@H](C(=O)[O-])c1ccccc1 ZINC000385548637 951280765 /nfs/dbraw/zinc/28/07/65/951280765.db2.gz PBJFGPPTYNPZSF-JQWIXIFHSA-N 0 0 248.282 1.331 10 30 BDEERN C#CC[N@@H+](CC(=O)[O-])C[C@@H]1CC2CCC1CC2 ZINC000691658927 954686511 /nfs/dbraw/zinc/68/65/11/954686511.db2.gz FIKYBAMGLLXAFZ-BPCQOVAHSA-N 0 0 235.327 1.833 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1 ZINC000693471380 954757211 /nfs/dbraw/zinc/75/72/11/954757211.db2.gz SSNIGKIUCBRTBW-WDEREUQCSA-N 0 0 211.305 1.995 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])C[C@@H](CC)CC(F)F ZINC000699727680 954858805 /nfs/dbraw/zinc/85/88/05/954858805.db2.gz XEUHJWCHODIYHI-VIFPVBQESA-N 0 0 233.258 1.688 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCO[C@H](C)C1)C(=O)[O-] ZINC000387012709 972097188 /nfs/dbraw/zinc/09/71/88/972097188.db2.gz JMJSQOBXWYFTDO-UTLUCORTSA-N 0 0 213.277 1.030 10 30 BDEERN C=CC[C@@H]([NH2+]Cc1cccs1)C(=O)[O-] ZINC000389288508 972216743 /nfs/dbraw/zinc/21/67/43/972216743.db2.gz XLISNRGEADGAMC-SECBINFHSA-N 0 0 211.286 1.867 10 30 BDEERN C=C[C@H]([NH2+]C1CCC(F)(F)CC1)C(=O)[O-] ZINC000390424204 972283877 /nfs/dbraw/zinc/28/38/77/972283877.db2.gz RFRYOOJWRQBJNX-QMMMGPOBSA-N 0 0 219.231 1.793 10 30 BDEERN C=C[C@@H]([NH2+]CC1(C2CC2)CCC1)C(=O)[O-] ZINC000391474022 972339744 /nfs/dbraw/zinc/33/97/44/972339744.db2.gz NKLYSQRMQQDARF-SNVBAGLBSA-N 0 0 209.289 1.796 10 30 BDEERN C=C(C)CC[NH2+][C@](C)(COC)C(=O)[O-] ZINC000392837214 972531384 /nfs/dbraw/zinc/53/13/84/972531384.db2.gz NFRWNDFFYFYDLZ-SNVBAGLBSA-N 0 0 201.266 1.032 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCOCCC#N ZINC000397064650 968243138 /nfs/dbraw/zinc/24/31/38/968243138.db2.gz HFZHPKNWUVITGS-MNOVXSKESA-N 0 0 240.303 1.102 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1cc(C(=O)[O-])c(C)o1 ZINC000320136725 970619821 /nfs/dbraw/zinc/61/98/21/970619821.db2.gz APPFMWXEYOYYBT-SECBINFHSA-N 0 0 239.271 1.313 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000320537539 970676431 /nfs/dbraw/zinc/67/64/31/970676431.db2.gz QPEMPPLDYLQATQ-VIFPVBQESA-N 0 0 239.271 1.395 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000321099731 970743200 /nfs/dbraw/zinc/74/32/00/970743200.db2.gz MCAKJKTZMWJOCY-QMMMGPOBSA-N 0 0 225.244 1.004 10 30 BDEERN C=C[C@@H]([NH2+][C@H]1CSC1(C)C)C(=O)[O-] ZINC000393784728 972639879 /nfs/dbraw/zinc/63/98/79/972639879.db2.gz ATIDDFMLXDTQNB-RQJHMYQMSA-N 0 0 201.291 1.109 10 30 BDEERN C=C(Cl)C[NH2+][C@H](C(=O)[O-])C(C)(C)C ZINC000395810905 972832384 /nfs/dbraw/zinc/83/23/84/972832384.db2.gz KYBRZJRAYGSSRM-SSDOTTSWSA-N 0 0 205.685 1.828 10 30 BDEERN C=C[C@H]([NH2+]Cc1cnc(C)cc1C)C(=O)[O-] ZINC000397503821 973006558 /nfs/dbraw/zinc/00/65/58/973006558.db2.gz CFYDPQXQHYGUFG-NSHDSACASA-N 0 0 220.272 1.427 10 30 BDEERN CC(C)C[N@H+](CC(=O)[O-])CC1(C#N)CC1 ZINC000691555605 976368222 /nfs/dbraw/zinc/36/82/22/976368222.db2.gz XUWZYWLIBGVPCT-UHFFFAOYSA-N 0 0 210.277 1.333 10 30 BDEERN C=CC[C@@H]1CCCC[C@@H]1[NH2+]C[C@](C)(O)C(=O)[O-] ZINC000692239667 976407644 /nfs/dbraw/zinc/40/76/44/976407644.db2.gz MJQGFKQVULCDET-MDZLAQPJSA-N 0 0 241.331 1.547 10 30 BDEERN CC(C)(CC[N@@H+]1CC[C@@](C)(C#N)C1)C(=O)[O-] ZINC000694571146 976700602 /nfs/dbraw/zinc/70/06/02/976700602.db2.gz JYXMJDXAGUTGGN-LBPRGKRZSA-N 0 0 224.304 1.723 10 30 BDEERN C=CC1CC[NH+](C/C(C)=C\C(=O)[O-])CC1 ZINC000706479010 977338695 /nfs/dbraw/zinc/33/86/95/977338695.db2.gz NNNBJZWXMRDRBO-NTMALXAHSA-N 0 0 209.289 1.915 10 30 BDEERN C=CC[C@@H](C)[N@@H+]1CC[C@](OC)(C(=O)[O-])C1 ZINC000715023961 977688735 /nfs/dbraw/zinc/68/87/35/977688735.db2.gz QKAVSNOHHNMMIX-MWLCHTKSSA-N 0 0 213.277 1.127 10 30 BDEERN C#C[C@@H]1CCCC[N@H+]1C/C=C(\C)C(=O)[O-] ZINC000725626468 978291438 /nfs/dbraw/zinc/29/14/38/978291438.db2.gz HQPGLJMTTOSZHY-PFEDMVJOSA-N 0 0 207.273 1.505 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cccnn1 ZINC000685953920 538898699 /nfs/dbraw/zinc/89/86/99/538898699.db2.gz QJPGZDMUEGEHFT-UHFFFAOYSA-N 0 0 204.229 1.170 10 30 BDEERN C=C1CCCN(CC(F)(F)CNC)C1 ZINC000685955518 538901328 /nfs/dbraw/zinc/90/13/28/538901328.db2.gz GRYNVSPRKYAZSA-UHFFFAOYSA-N 0 0 204.264 1.493 10 30 BDEERN C=CC(C)(C)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956567 538902786 /nfs/dbraw/zinc/90/27/86/538902786.db2.gz WHAFLSGQJJXRNX-UHFFFAOYSA-N 0 0 207.220 1.508 10 30 BDEERN C#CCC(=O)C1CC(NC(=O)OC(C)(C)C)C1 ZINC000685960652 538907528 /nfs/dbraw/zinc/90/75/28/538907528.db2.gz WPNOTLKIODHBOL-UHFFFAOYSA-N 0 0 237.299 1.882 10 30 BDEERN C=CC(=O)[C@@H]1C[C@H]1CNC(=O)OC(C)(C)C ZINC000685961895 538909403 /nfs/dbraw/zinc/90/94/03/538909403.db2.gz PXCGQINXCOFELN-DTWKUNHWSA-N 0 0 225.288 1.902 10 30 BDEERN Cn1cccc1C#CC(=O)OC(C)(C)C ZINC000685953256 538897165 /nfs/dbraw/zinc/89/71/65/538897165.db2.gz KACNKVGMWKXASX-UHFFFAOYSA-N 0 0 205.257 1.718 10 30 BDEERN CC(C)[C@](C)(O)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408303650 136213114 /nfs/dbraw/zinc/21/31/14/136213114.db2.gz RNDSKESKBRWUEK-SCVCMEIPSA-N 0 0 224.304 1.202 10 30 BDEERN CC(C)n1ccnc1CN1CCOC[C@@H]1C#N ZINC000177104914 136216857 /nfs/dbraw/zinc/21/68/57/136216857.db2.gz OQVMTOSPDLPQSS-NSHDSACASA-N 0 0 234.303 1.188 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@@H]1CC[C@@H]1C ZINC000307603307 398179350 /nfs/dbraw/zinc/17/93/50/398179350.db2.gz ZJVCKOBIWBEJNQ-YIZRAAEISA-N 0 0 201.335 1.856 10 30 BDEERN C#C[C@@H](O)c1ccc(Br)cc1N ZINC000575517320 398179558 /nfs/dbraw/zinc/17/95/58/398179558.db2.gz LIQKADPRZYMEOV-SECBINFHSA-N 0 0 226.073 1.698 10 30 BDEERN Cc1cc(N2CC[C@](C)(O)C2)c(C#N)c(C)n1 ZINC000227594157 178120001 /nfs/dbraw/zinc/12/00/01/178120001.db2.gz QHJWXSCLKCFYKU-ZDUSSCGKSA-N 0 0 231.299 1.531 10 30 BDEERN C=CCn1cc(N)c(=O)c(Br)c1 ZINC000157282655 398213687 /nfs/dbraw/zinc/21/36/87/398213687.db2.gz NPDRLPRSLQHNDS-UHFFFAOYSA-N 0 0 229.077 1.379 10 30 BDEERN Cc1cc(S(=O)(=O)CC#N)ccc1Cl ZINC000020223244 178216174 /nfs/dbraw/zinc/21/61/74/178216174.db2.gz YNTOPBWEBFVZFZ-UHFFFAOYSA-N 0 0 229.688 1.946 10 30 BDEERN Cc1cc([C@H](C#N)NCCO)cc(C)c1O ZINC000053707956 178244690 /nfs/dbraw/zinc/24/46/90/178244690.db2.gz QWBMDYUJOJZSQX-NSHDSACASA-N 0 0 220.272 1.156 10 30 BDEERN Cc1ccc(C(=O)N(C)C[C@@H](C)/C(N)=N/O)cc1 ZINC000042458975 178378741 /nfs/dbraw/zinc/37/87/41/178378741.db2.gz UCWGGHLXHVYIGB-SNVBAGLBSA-N 0 0 249.314 1.450 10 30 BDEERN O=C1C=C(N2CCO[C@@H]3CCC[C@@H]32)CC1 ZINC000160229436 398266134 /nfs/dbraw/zinc/26/61/34/398266134.db2.gz GCVLJEUPQLECEZ-NWDGAFQWSA-N 0 0 207.273 1.487 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CO[C@H](C)C2 ZINC000401893354 538950514 /nfs/dbraw/zinc/95/05/14/538950514.db2.gz ULOSEVBOHIJURG-IEBDPFPHSA-N 0 0 214.261 1.276 10 30 BDEERN C#CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000405525211 538959950 /nfs/dbraw/zinc/95/99/50/538959950.db2.gz XEUCSCFGLBKPCE-JTQLQIEISA-N 0 0 237.299 1.978 10 30 BDEERN C#CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C ZINC000405497931 538960126 /nfs/dbraw/zinc/96/01/26/538960126.db2.gz MEHFBGZHFPAWEH-UWVGGRQHSA-N 0 0 237.299 1.692 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CO[C@@H](C)[C@@H]2C ZINC000405596962 538960587 /nfs/dbraw/zinc/96/05/87/538960587.db2.gz JSGGJOTVMZOAAS-QSFUFRPTSA-N 0 0 228.288 1.378 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CO[C@@H](C)[C@H]2C ZINC000405574056 538960593 /nfs/dbraw/zinc/96/05/93/538960593.db2.gz FBTGLFAWMCDECY-QCZKYFFMSA-N 0 0 228.288 1.522 10 30 BDEERN C[C@H](CNC(=O)OC(C)(C)C)OCCC#N ZINC000223230741 398275398 /nfs/dbraw/zinc/27/53/98/398275398.db2.gz KIKOEGFZXJMAPX-SECBINFHSA-N 0 0 228.292 1.830 10 30 BDEERN C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)C1CC1 ZINC000405914769 538961515 /nfs/dbraw/zinc/96/15/15/538961515.db2.gz MDNWNWNALQYSMK-SNVBAGLBSA-N 0 0 237.299 1.882 10 30 BDEERN C#CCC(=O)CNC(=O)OCc1ccccc1 ZINC000406004459 538962298 /nfs/dbraw/zinc/96/22/98/538962298.db2.gz CLDDICUNTSXIOU-UHFFFAOYSA-N 0 0 231.251 1.505 10 30 BDEERN CC(=O)NCc1cc(C)c(CC#N)cc1CC#N ZINC000002024890 342714673 /nfs/dbraw/zinc/71/46/73/342714673.db2.gz LGAMTLQISHKCDD-UHFFFAOYSA-N 0 0 241.294 1.763 10 30 BDEERN CN(N=O)[C@H](CCC=O)c1cccnc1 ZINC000005318393 342761911 /nfs/dbraw/zinc/76/19/11/342761911.db2.gz FRJHUNPWTKLYGL-SNVBAGLBSA-N 0 0 207.233 1.715 10 30 in-vitro BDEERN CC(=O)O[C@@H](C#N)c1cccc([N+](=O)[O-])c1 ZINC000005664396 342768067 /nfs/dbraw/zinc/76/80/67/342768067.db2.gz ARCMTJVHTRNBFI-JTQLQIEISA-N 0 0 220.184 1.723 10 30 BDEERN COC(=O)c1c(CC=O)cccc1[N+](=O)[O-] ZINC000146998895 342773304 /nfs/dbraw/zinc/77/33/04/342773304.db2.gz WMWFVAAEMWGNIC-UHFFFAOYSA-N 0 0 223.184 1.123 10 30 BDEERN N#Cc1ccc(N2C(=O)C=CC2=O)c2cccnc12 ZINC000149880982 342794643 /nfs/dbraw/zinc/79/46/43/342794643.db2.gz HHWFVHAUBJHVDA-UHFFFAOYSA-N 0 0 249.229 1.536 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCCC[C@@H]1C ZINC000235562124 344005664 /nfs/dbraw/zinc/00/56/64/344005664.db2.gz VOOSEYNNJNTWFQ-CIUDSAMLSA-N 0 0 201.335 2.000 10 30 BDEERN COc1cc(CC=O)ccc1OC(C)=O ZINC000013339674 342866154 /nfs/dbraw/zinc/86/61/54/342866154.db2.gz BWZDXKNPBFFWDJ-UHFFFAOYSA-N 0 0 208.213 1.362 10 30 BDEERN C[C@H](NC(=O)N1CCCO1)c1cncc(F)c1 ZINC000329658380 136244673 /nfs/dbraw/zinc/24/46/73/136244673.db2.gz NKAIDWJZIIFMCU-QMMMGPOBSA-N 0 0 239.250 1.833 10 30 BDEERN C#CCOc1cc(Cl)nnc1Cl ZINC000127114224 342911994 /nfs/dbraw/zinc/91/19/94/342911994.db2.gz GXXXIULDFBLQSB-UHFFFAOYSA-N 0 0 203.028 1.795 10 30 BDEERN N#Cc1nccc([N+](=O)[O-])c1OC(F)(F)F ZINC000309183219 342904369 /nfs/dbraw/zinc/90/43/69/342904369.db2.gz GNOSPIIQYUTBBW-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN C[C@@H](S)C(=O)NCC=C(Cl)Cl ZINC000407340861 342923635 /nfs/dbraw/zinc/92/36/35/342923635.db2.gz VYLSZJDTGGJVEB-SCSAIBSYSA-N 0 0 214.117 1.740 10 30 BDEERN Nc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1 ZINC000117060510 398333844 /nfs/dbraw/zinc/33/38/44/398333844.db2.gz ASHWPTNQKVRQEW-UHFFFAOYSA-N 0 0 239.234 1.972 10 30 BDEERN COC[C@H](O)CN(C)c1ccc(C#N)cc1 ZINC000042525630 362004787 /nfs/dbraw/zinc/00/47/87/362004787.db2.gz IOEVXCFCCOIXAQ-GFCCVEGCSA-N 0 0 220.272 1.002 10 30 BDEERN CCC(C#N)C(=O)[C@@H]1CCCCS1(=O)=O ZINC000167741210 346918174 /nfs/dbraw/zinc/91/81/74/346918174.db2.gz PLZJEWRSBNHRQD-BDAKNGLRSA-N 0 0 229.301 1.073 10 30 BDEERN CCOC(=O)c1cnc(NC(C)C)c(C#N)c1 ZINC000118088547 343038765 /nfs/dbraw/zinc/03/87/65/343038765.db2.gz KTIQVOCKFUSFGQ-UHFFFAOYSA-N 0 0 233.271 1.950 10 30 BDEERN Cc1ccc(C)c(OC/C(N)=N/O)c1C ZINC000036962327 178486434 /nfs/dbraw/zinc/48/64/34/178486434.db2.gz HMTYSPQBNYUBER-UHFFFAOYSA-N 0 0 208.261 1.737 10 30 BDEERN CS(=O)(=O)OC[C@H]1C[C@H]1C(F)(F)F ZINC000306356889 343076405 /nfs/dbraw/zinc/07/64/05/343076405.db2.gz YLDWXYPYOKASRF-RFZPGFLSSA-N 0 0 218.196 1.161 10 30 BDEERN CS(=O)(=O)OC[C@@H]1C[C@H]1C(F)(F)F ZINC000306356887 343076462 /nfs/dbraw/zinc/07/64/62/343076462.db2.gz YLDWXYPYOKASRF-CRCLSJGQSA-N 0 0 218.196 1.161 10 30 BDEERN COc1c(F)c(F)c(CC=O)c(F)c1F ZINC000043502288 343098503 /nfs/dbraw/zinc/09/85/03/343098503.db2.gz BQCYDZDYWDPADF-UHFFFAOYSA-N 0 0 222.137 1.993 10 30 BDEERN C#Cc1ccc(C(=O)OC)cc1[N+](=O)[O-] ZINC000215849101 343122362 /nfs/dbraw/zinc/12/23/62/343122362.db2.gz FYOFAHPMHBFSIW-UHFFFAOYSA-N 0 0 205.169 1.363 10 30 BDEERN Cc1cccc(S(=O)(=O)[C@@H](C)C#N)c1 ZINC000043523015 343124849 /nfs/dbraw/zinc/12/48/49/343124849.db2.gz AXBNUYYDZXTKGI-VIFPVBQESA-N 0 0 209.270 1.681 10 30 BDEERN CC[C@@H](C#N)n1cc(Br)c(N)n1 ZINC000043542013 343135832 /nfs/dbraw/zinc/13/58/32/343135832.db2.gz PMYBACPRTNRJMU-YFKPBYRVSA-N 0 0 229.081 1.702 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)NCC(C)(C)C#N ZINC000167210748 343208709 /nfs/dbraw/zinc/20/87/09/343208709.db2.gz TUWKAFKNZWDRMU-BDAKNGLRSA-N 0 0 210.277 1.077 10 30 BDEERN CC(C)(C)N/N=C\c1cccc(O)c1O ZINC000039096717 343382732 /nfs/dbraw/zinc/38/27/32/343382732.db2.gz XKNWJZHTMNLZGX-GHXNOFRVSA-N 0 0 208.261 1.820 10 30 BDEERN C#C[C@H](C(C)C)N1CCCCS1(=O)=O ZINC000300828727 343396983 /nfs/dbraw/zinc/39/69/83/343396983.db2.gz BUFMHPAXLSODGU-SNVBAGLBSA-N 0 0 215.318 1.070 10 30 BDEERN NN=C(N)c1cc2c(s1)CCCCC2 ZINC000042038433 343427848 /nfs/dbraw/zinc/42/78/48/343427848.db2.gz SIFSQUYCTUASJR-UHFFFAOYSA-N 0 0 209.318 1.596 10 30 BDEERN NN=C(N)c1cc(F)ccc1Br ZINC000042038600 343428143 /nfs/dbraw/zinc/42/81/43/343428143.db2.gz YBXDHAPVQFQXNS-UHFFFAOYSA-N 0 0 232.056 1.167 10 30 BDEERN Cc1cnc([C@H](C)NC(=O)N2CCCO2)o1 ZINC000329610241 136366974 /nfs/dbraw/zinc/36/69/74/136366974.db2.gz NRYYIJGRCOYKTA-QMMMGPOBSA-N 0 0 225.248 1.595 10 30 BDEERN Cc1n[nH]cc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000080041235 136375093 /nfs/dbraw/zinc/37/50/93/136375093.db2.gz YRXOTXSUEHYAOS-WCBMZHEXSA-N 0 0 218.260 1.140 10 30 BDEERN N#Cc1nccc(N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000310546953 343529684 /nfs/dbraw/zinc/52/96/84/343529684.db2.gz SPPUMBIGWXYFQM-NXEZZACHSA-N 0 0 232.287 1.311 10 30 BDEERN N/C(=N\O)NCc1ccccc1Br ZINC000052834435 343640372 /nfs/dbraw/zinc/64/03/72/343640372.db2.gz NHLBUODWLVTIMZ-UHFFFAOYSA-N 0 0 244.092 1.243 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1ncncc1C#N ZINC000379778257 343624342 /nfs/dbraw/zinc/62/43/42/343624342.db2.gz BBFYOVQOMYSLSV-WCBMZHEXSA-N 0 0 202.261 1.371 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251349408 343740364 /nfs/dbraw/zinc/74/03/64/343740364.db2.gz MCWNKRVPRQXYSH-LMLFDSFASA-N 0 0 206.289 1.841 10 30 BDEERN CCOC(=O)/C(=C/c1ccco1)[N+](=O)[O-] ZINC000206827858 343713142 /nfs/dbraw/zinc/71/31/42/343713142.db2.gz LVCPHMLSIWYXMA-VURMDHGXSA-N 0 0 211.173 1.460 10 30 BDEERN C[C@H]1CCN(c2cc(C#N)ccn2)C[C@H]1O ZINC000299909613 349854430 /nfs/dbraw/zinc/85/44/30/349854430.db2.gz KXKGWAWPILNXFC-GXSJLCMTSA-N 0 0 217.272 1.160 10 30 BDEERN C#CC(=O)Nc1cnc(Cl)c(Cl)c1 ZINC000306291036 343760494 /nfs/dbraw/zinc/76/04/94/343760494.db2.gz RUJIDDNQRVBBBL-UHFFFAOYSA-N 0 0 215.039 1.960 10 30 BDEERN C#C[C@@H](C)Oc1cc(Br)nc(N)n1 ZINC000306373338 343764620 /nfs/dbraw/zinc/76/46/20/343764620.db2.gz IWUJOMHCRKMBPP-RXMQYKEDSA-N 0 0 242.076 1.222 10 30 BDEERN C#CCCNc1nc(C)ncc1Br ZINC000306479055 343785062 /nfs/dbraw/zinc/78/50/62/343785062.db2.gz AWBWXNRTGSEJOT-UHFFFAOYSA-N 0 0 240.104 1.983 10 30 BDEERN CCNC(=NN)c1ccc(Cl)s1 ZINC000051173399 346974187 /nfs/dbraw/zinc/97/41/87/346974187.db2.gz WVZDHNRAUMVBPD-UHFFFAOYSA-N 0 0 203.698 1.631 10 30 BDEERN COC(=O)C#Cc1ccc(C(C)=O)cc1 ZINC000196749332 343791223 /nfs/dbraw/zinc/79/12/23/343791223.db2.gz QYLPVADGULPPJA-UHFFFAOYSA-N 0 0 202.209 1.414 10 30 BDEERN CCOC[C@@H]1CN(C(=O)CC#N)C[C@H]1C ZINC000409429656 343806150 /nfs/dbraw/zinc/80/61/50/343806150.db2.gz HTSSXDQFWICGKB-ZJUUUORDSA-N 0 0 210.277 1.031 10 30 BDEERN CCc1cc(-c2cnccn2)nn1CC=O ZINC000409442174 343857342 /nfs/dbraw/zinc/85/73/42/343857342.db2.gz XFGAXWLMCLQKSG-UHFFFAOYSA-N 0 0 216.244 1.101 10 30 BDEERN N#CCn1cc(C#N)c(-c2cccnc2)n1 ZINC000409441111 343855085 /nfs/dbraw/zinc/85/50/85/343855085.db2.gz WJEWTWWOBPTRKH-UHFFFAOYSA-N 0 0 209.212 1.340 10 30 BDEERN N#CCn1cc(C=O)c(-c2cccs2)n1 ZINC000409441177 343855444 /nfs/dbraw/zinc/85/54/44/343855444.db2.gz XEPRPDXUJGWMEM-UHFFFAOYSA-N 0 0 217.253 1.948 10 30 BDEERN N#CCn1cc(C=O)c(C(F)(F)F)n1 ZINC000409439402 343847285 /nfs/dbraw/zinc/84/72/85/343847285.db2.gz PIZISZPKEMUUKN-UHFFFAOYSA-N 0 0 203.123 1.238 10 30 BDEERN N#CCn1ccn2nc(-c3cccnc3)cc12 ZINC000409439548 343847338 /nfs/dbraw/zinc/84/73/38/343847338.db2.gz RYANYOWSWJKCAH-UHFFFAOYSA-N 0 0 223.239 1.721 10 30 BDEERN COC(=O)c1cn(CC#N)nc1-c1cccs1 ZINC000409437768 343848998 /nfs/dbraw/zinc/84/89/98/343848998.db2.gz INLMIOIOXAEMHK-UHFFFAOYSA-N 0 0 247.279 1.922 10 30 BDEERN N#CCn1ccn2nc(-c3ccco3)cc12 ZINC000409440153 343851209 /nfs/dbraw/zinc/85/12/09/343851209.db2.gz WBDJPOJXJGXRDL-UHFFFAOYSA-N 0 0 212.212 1.919 10 30 BDEERN CCn1nc(-c2cnccn2)cc1CC#N ZINC000409443091 343865637 /nfs/dbraw/zinc/86/56/37/343865637.db2.gz GXIHXGISBVSVKK-UHFFFAOYSA-N 0 0 213.244 1.426 10 30 BDEERN C/C=C/CNC(=O)C#CBr ZINC000306744991 343885845 /nfs/dbraw/zinc/88/58/45/343885845.db2.gz ZHLRPXBNFTVAKN-NSCUHMNNSA-N 0 0 202.051 1.035 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)C#CBr)[C@@H]1C ZINC000307464750 343936126 /nfs/dbraw/zinc/93/61/26/343936126.db2.gz HIMGOFBGEYEYEC-HLTSFMKQSA-N 0 0 244.132 1.893 10 30 BDEERN C=CCNC(=O)Nc1n[nH]cc1Br ZINC000307215460 343917821 /nfs/dbraw/zinc/91/78/21/343917821.db2.gz DWOBWWVBNFVUAJ-UHFFFAOYSA-N 0 0 245.080 1.480 10 30 BDEERN N#Cc1ncc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000393771664 343926955 /nfs/dbraw/zinc/92/69/55/343926955.db2.gz UFWCVQVCEWDBQK-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN CSC[C@H](C)NC(=O)C#CBr ZINC000307343545 343932104 /nfs/dbraw/zinc/93/21/04/343932104.db2.gz LTPJZGAGOKUTMN-LURJTMIESA-N 0 0 236.134 1.210 10 30 BDEERN C=C(Br)CN1CCN(C)C[C@@H]1C ZINC000307322174 343932508 /nfs/dbraw/zinc/93/25/08/343932508.db2.gz YAJPTXHTUFDGGH-VIFPVBQESA-N 0 0 233.153 1.531 10 30 BDEERN C[C@H]1C[C@H](C)CN(S(=O)(=O)CCC#N)C1 ZINC000335911774 344084939 /nfs/dbraw/zinc/08/49/39/344084939.db2.gz ZKMJNRZVSHAOCU-UWVGGRQHSA-N 0 0 230.333 1.208 10 30 BDEERN Cc1nc(I)cc(C#N)n1 ZINC000306331042 344119107 /nfs/dbraw/zinc/11/91/07/344119107.db2.gz BTDHIFFPAZHKHY-UHFFFAOYSA-N 0 0 245.023 1.261 10 30 BDEERN C=C(C)CS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000188140267 259374247 /nfs/dbraw/zinc/37/42/47/259374247.db2.gz GGZSFASVYOKGIX-UWVGGRQHSA-N 0 0 233.333 1.002 10 30 BDEERN C#CC(=O)c1cc(N)ccc1Br ZINC000135348072 344206380 /nfs/dbraw/zinc/20/63/80/344206380.db2.gz CYGVWKPYADUZKW-UHFFFAOYSA-N 0 0 224.057 1.847 10 30 BDEERN C=CCNc1sc(C#N)c(N)c1OC ZINC000234812970 344269002 /nfs/dbraw/zinc/26/90/02/344269002.db2.gz YDWHNRYQJPFUJD-UHFFFAOYSA-N 0 0 209.274 1.808 10 30 BDEERN C#CC(=O)Nc1cc(Cl)nc(Cl)n1 ZINC000236052841 344288651 /nfs/dbraw/zinc/28/86/51/344288651.db2.gz FOMNQHPVDZZZLH-UHFFFAOYSA-N 0 0 216.027 1.355 10 30 BDEERN C#CCNc1ncc(Br)cc1N ZINC000236322391 344355050 /nfs/dbraw/zinc/35/50/50/344355050.db2.gz HUDYELHAJCCUEL-UHFFFAOYSA-N 0 0 226.077 1.471 10 30 BDEERN COc1ccc(NC(=O)CCS)cn1 ZINC000234876097 344423065 /nfs/dbraw/zinc/42/30/65/344423065.db2.gz RXWZWOSHKMMFQS-UHFFFAOYSA-N 0 0 212.274 1.349 10 30 BDEERN Cc1c(CO)ccnc1Nc1ncc(C#N)s1 ZINC000139670434 344432241 /nfs/dbraw/zinc/43/22/41/344432241.db2.gz DUDSPVQIFRXSAV-UHFFFAOYSA-N 0 0 246.295 1.954 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCc1cnns1 ZINC000400245439 344444832 /nfs/dbraw/zinc/44/48/32/344444832.db2.gz SOOMVKCRTBMLQV-WCBMZHEXSA-N 0 0 222.317 1.710 10 30 BDEERN N#Cc1ccc(OCC2CC(=O)C2)nc1 ZINC000409430071 344450972 /nfs/dbraw/zinc/45/09/72/344450972.db2.gz DNYYRSVPFTWYCT-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN O=C[C@H]1CCCCN1Cc1ncccn1 ZINC000054462559 347061639 /nfs/dbraw/zinc/06/16/39/347061639.db2.gz WJELFSCKEQSZJM-SNVBAGLBSA-N 0 0 205.261 1.030 10 30 BDEERN Cc1nocc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000259971227 344702806 /nfs/dbraw/zinc/70/28/06/344702806.db2.gz SWQQHAAKFJPYDX-WCBMZHEXSA-N 0 0 219.244 1.405 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1[C@H](C)C1(F)F ZINC000408232390 344764588 /nfs/dbraw/zinc/76/45/88/344764588.db2.gz SWLQODYUFIVBQM-VQVTYTSYSA-N 0 0 202.204 1.306 10 30 BDEERN CS[C@H](C)CNc1snc(N)c1C#N ZINC000235056103 344754335 /nfs/dbraw/zinc/75/43/35/344754335.db2.gz PSPVLYKKJFINEL-RXMQYKEDSA-N 0 0 228.346 1.760 10 30 BDEERN C[C@@H](OS(C)(=O)=O)c1cccc(C#N)c1 ZINC000166210569 344785528 /nfs/dbraw/zinc/78/55/28/344785528.db2.gz PYPKRZBYGIVOJR-MRVPVSSYSA-N 0 0 225.269 1.595 10 30 BDEERN CS(=O)(=O)OCc1cc(F)cc(Cl)c1 ZINC000166229469 344807293 /nfs/dbraw/zinc/80/72/93/344807293.db2.gz PCINOBLMUICICS-UHFFFAOYSA-N 0 0 238.667 1.955 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)CC1CC1 ZINC000260282607 344808995 /nfs/dbraw/zinc/80/89/95/344808995.db2.gz YHWFHKHPHHVWEY-QWRGUYRKSA-N 0 0 206.289 1.985 10 30 BDEERN N#CCC1(Cn2cnc(Cl)cc2=O)CC1 ZINC000166243716 344821060 /nfs/dbraw/zinc/82/10/60/344821060.db2.gz IOCXLIGPZRCDDX-UHFFFAOYSA-N 0 0 223.663 1.591 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H]2O)c([N+](=O)[O-])c1 ZINC000077994243 344829221 /nfs/dbraw/zinc/82/92/21/344829221.db2.gz MVPSVSYUSKRETF-PWSUYJOCSA-N 0 0 247.254 1.792 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1N[C@H]1CCC[C@H]1O ZINC000077994117 344829224 /nfs/dbraw/zinc/82/92/24/344829224.db2.gz VODCEKJYCCRTOS-NWDGAFQWSA-N 0 0 247.254 1.792 10 30 BDEERN C[C@@H](S)C(=O)N1CC[C@@H](C)C[C@@H]1C ZINC000235272800 344870099 /nfs/dbraw/zinc/87/00/99/344870099.db2.gz OAAAKBJVOKQFDL-HRDYMLBCSA-N 0 0 201.335 1.952 10 30 BDEERN C#C[C@@H](C)Nc1ncc(N)cc1Br ZINC000235276350 344870602 /nfs/dbraw/zinc/87/06/02/344870602.db2.gz WDDJYDWEPTYABN-ZCFIWIBFSA-N 0 0 240.104 1.860 10 30 BDEERN Cc1ccc(CNC(=O)[C@@H](C)S)cn1 ZINC000235281150 344872580 /nfs/dbraw/zinc/87/25/80/344872580.db2.gz AAMHQAZPHODCEY-MRVPVSSYSA-N 0 0 210.302 1.325 10 30 BDEERN CC#CCn1c(=O)cc(Cl)nc1CC ZINC000166365918 344875674 /nfs/dbraw/zinc/87/56/74/344875674.db2.gz MMNFYWUWNQAVNR-UHFFFAOYSA-N 0 0 210.664 1.482 10 30 BDEERN C=CCN1CCc2ccc(N)cc2C1=O ZINC000070531891 537868667 /nfs/dbraw/zinc/86/86/67/537868667.db2.gz WXPKZFHGDCEENI-UHFFFAOYSA-N 0 0 202.257 1.453 10 30 BDEERN Cc1nc(N2CCn3ccnc3C2)ccc1C#N ZINC000310865114 344882900 /nfs/dbraw/zinc/88/29/00/344882900.db2.gz DMTXPYQHFITTBH-UHFFFAOYSA-N 0 0 239.282 1.478 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@H](C)C1 ZINC000235549800 344937722 /nfs/dbraw/zinc/93/77/22/344937722.db2.gz UKMKERIOCUOHIO-RQJHMYQMSA-N 0 0 205.348 1.269 10 30 BDEERN C[C@@H](C#N)Cc1nc(C(F)(F)F)no1 ZINC000235493950 344926209 /nfs/dbraw/zinc/92/62/09/344926209.db2.gz IFDVHBUQXYASQF-SCSAIBSYSA-N 0 0 205.139 1.791 10 30 BDEERN C[C@H](S)C(=O)N[C@@H](C)C1CCCC1 ZINC000235559136 344938343 /nfs/dbraw/zinc/93/83/43/344938343.db2.gz FKFCGWMFTHYHIR-YUMQZZPRSA-N 0 0 201.335 2.000 10 30 BDEERN CC[C@H](C=O)NC(=O)OCc1ccccc1 ZINC000135917653 344934463 /nfs/dbraw/zinc/93/44/63/344934463.db2.gz FHBZMZYIIZXDGB-LLVKDONJSA-N 0 0 221.256 1.890 10 30 BDEERN C[C@@H]1C[C@@H](C)CCN1C(=O)CCS ZINC000235582503 344947790 /nfs/dbraw/zinc/94/77/90/344947790.db2.gz BDVWTVHVXHNUJU-DTWKUNHWSA-N 0 0 201.335 1.953 10 30 BDEERN CC(C)(C#N)CC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000408272251 345005642 /nfs/dbraw/zinc/00/56/42/345005642.db2.gz ANVFPSNWGGPUDE-GHMZBOCLSA-N 0 0 238.331 1.594 10 30 BDEERN COc1cc(C#N)ncc1OC(F)(F)F ZINC000238331571 345023855 /nfs/dbraw/zinc/02/38/55/345023855.db2.gz OJZAHQGJIDOJEY-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN CCN(CCC#N)C(=O)N1CCC(OC)CC1 ZINC000408282832 345038839 /nfs/dbraw/zinc/03/88/39/345038839.db2.gz BMLLNNJJUFRRNB-UHFFFAOYSA-N 0 0 239.319 1.453 10 30 BDEERN N#Cc1nc(F)ccc1OC(F)(F)F ZINC000238532816 345071185 /nfs/dbraw/zinc/07/11/85/345071185.db2.gz WRYDLHTXEZMZCX-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1C=O ZINC000238549177 345075490 /nfs/dbraw/zinc/07/54/90/345075490.db2.gz VGTZGJSPRJPETN-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN CC(C)(C)OC(=O)[C@H]1CSCCN1CC#N ZINC000408292746 345064239 /nfs/dbraw/zinc/06/42/39/345064239.db2.gz DTJDFSHGWGKXPC-SECBINFHSA-N 0 0 242.344 1.269 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)cc1F ZINC000238613153 345093191 /nfs/dbraw/zinc/09/31/91/345093191.db2.gz NXOFEDUHWFLDOT-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN CCCN(CC#N)C(=O)[C@H]1CCCO[C@H]1C ZINC000408327383 345170431 /nfs/dbraw/zinc/17/04/31/345170431.db2.gz CHUNYNVYOIXAJL-QWRGUYRKSA-N 0 0 224.304 1.564 10 30 BDEERN Cc1cc(N[C@@H]2CCOC2)c(C#N)c(C)n1 ZINC000087975139 133542051 /nfs/dbraw/zinc/54/20/51/133542051.db2.gz YUBGGTJGVBSCFK-SNVBAGLBSA-N 0 0 217.272 1.771 10 30 BDEERN C=C(C[N@@H+]1CC[C@H]2CCCC[C@H]21)C(=O)[O-] ZINC000227992662 345292660 /nfs/dbraw/zinc/29/26/60/345292660.db2.gz JRWDCKTXNJMERL-GHMZBOCLSA-N 0 0 209.289 1.892 10 30 BDEERN N#Cc1ccc(N2CCCCN2)c(F)c1 ZINC000400628490 345297978 /nfs/dbraw/zinc/29/79/78/345297978.db2.gz FXROLCKNUQRZEF-UHFFFAOYSA-N 0 0 205.236 1.802 10 30 BDEERN N#Cc1ccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)nc1 ZINC000249924760 362589311 /nfs/dbraw/zinc/58/93/11/362589311.db2.gz XZOQWBUZQCOUCQ-JGPRNRPPSA-N 0 0 227.267 1.938 10 30 BDEERN O=C1[C@@H](CS)NC(=S)N1c1ccccc1 ZINC000034140469 345817775 /nfs/dbraw/zinc/81/77/75/345817775.db2.gz SYBIURCWIDMROI-MRVPVSSYSA-N 0 0 238.337 1.206 10 30 BDEERN C[C@@H]1Oc2ccc([N+](=O)[O-])cc2[C@@H]2O[C@@H]21 ZINC000034129358 345817871 /nfs/dbraw/zinc/81/78/71/345817871.db2.gz UMFFTUGQHWRSRC-DWFIKQFRSA-N 0 0 207.185 1.816 10 30 BDEERN O=C1C=CC=CC1=C1C=C(C(F)(F)F)ON1 ZINC000135707640 345784358 /nfs/dbraw/zinc/78/43/58/345784358.db2.gz ANEIAEVDDKKBDA-VOTSOKGWSA-N 0 0 229.157 1.917 10 30 BDEERN O=C(c1ccccc1)N1CCC2(CO2)CC1 ZINC000142653819 345864121 /nfs/dbraw/zinc/86/41/21/345864121.db2.gz MKZCOSSMGQVAOE-UHFFFAOYSA-N 0 0 217.268 1.692 10 30 BDEERN COC(=O)CC/C=N/[S@](=O)C(C)(C)C ZINC000140582275 345855706 /nfs/dbraw/zinc/85/57/06/345855706.db2.gz SMBRGAOUSWZDDV-RNVIBTMRSA-N 0 0 219.306 1.473 10 30 BDEERN OC/C=C/C#Cc1cccc(C#C/C=C/CO)c1 ZINC000034567129 345832259 /nfs/dbraw/zinc/83/22/59/345832259.db2.gz VQIISMIYOVSDFN-IJIVKGSJSA-N 0 0 238.286 1.487 10 30 BDEERN Cc1nc(SC[C@](C)(N)C#N)oc1C ZINC000235805934 345916330 /nfs/dbraw/zinc/91/63/30/345916330.db2.gz VRGJSWHUPBEMDF-SECBINFHSA-N 0 0 211.290 1.625 10 30 BDEERN CS(=O)(=O)NCCC1(CC=O)CCCCC1 ZINC000144287299 345919218 /nfs/dbraw/zinc/91/92/18/345919218.db2.gz WTSHMQUKSZIOJM-UHFFFAOYSA-N 0 0 247.360 1.465 10 30 BDEERN N/N=C/c1nc(C(F)(F)F)n2ccccc12 ZINC000033960838 345956988 /nfs/dbraw/zinc/95/69/88/345956988.db2.gz APOHWSCJMAJTNB-LHHJGKSTSA-N 0 0 228.177 1.646 10 30 BDEERN O=C[C@@]1(COCc2ccccc2)COC(=O)C1 ZINC000146427136 345968022 /nfs/dbraw/zinc/96/80/22/345968022.db2.gz WAFCUODQAAADDO-ZDUSSCGKSA-N 0 0 234.251 1.335 10 30 BDEERN CN(C)/C=C1/CCc2cccnc2C1=O ZINC000217601419 537931101 /nfs/dbraw/zinc/93/11/01/537931101.db2.gz FMFMMVVBDQZSIV-NTMALXAHSA-N 0 0 202.257 1.656 10 30 BDEERN O=CCc1cc2oc(=O)ccc2cc1[N+](=O)[O-] ZINC000149666583 346142560 /nfs/dbraw/zinc/14/25/60/346142560.db2.gz DEFUVFMHZZXPPG-UHFFFAOYSA-N 0 0 233.179 1.443 10 30 BDEERN CC(C)(C)OC(=O)NC1(CC=O)CCOCC1 ZINC000148478046 346166472 /nfs/dbraw/zinc/16/64/72/346166472.db2.gz IJKVPVDYBHYHIF-UHFFFAOYSA-N 0 0 243.303 1.649 10 30 BDEERN N#C[C@@H](CN1CCOC1=O)C(F)(F)F ZINC000236125653 346193974 /nfs/dbraw/zinc/19/39/74/346193974.db2.gz ALDWGJLRZPSCJY-YFKPBYRVSA-N 0 0 208.139 1.141 10 30 BDEERN Cc1cccc(C(=O)N(CC#N)CC#N)c1N ZINC000019274029 179006269 /nfs/dbraw/zinc/00/62/69/179006269.db2.gz DSBUEMHQSSPONE-UHFFFAOYSA-N 0 0 228.255 1.067 10 30 BDEERN N#C[C@@H](CO)c1ncc(Br)cc1F ZINC000236504497 346245468 /nfs/dbraw/zinc/24/54/68/346245468.db2.gz MTHSACYKAWKPOB-YFKPBYRVSA-N 0 0 245.051 1.583 10 30 BDEERN O=CCCn1ccc(=O)c2ccccc21 ZINC000062542985 346278512 /nfs/dbraw/zinc/27/85/12/346278512.db2.gz CHACBMGIVUOWPV-UHFFFAOYSA-N 0 0 201.225 1.591 10 30 BDEERN C[C@@H](C(=O)C1=CCCCCC1)S(C)(=O)=O ZINC000167648527 346297531 /nfs/dbraw/zinc/29/75/31/346297531.db2.gz IGXCGQOCVFEUCJ-VIFPVBQESA-N 0 0 230.329 1.879 10 30 BDEERN CC(=O)c1cccc(NN=C(C#N)C#N)c1 ZINC000005632305 346289838 /nfs/dbraw/zinc/28/98/38/346289838.db2.gz ILKCNPGMAHTZRF-UHFFFAOYSA-N 0 0 212.212 1.704 10 30 BDEERN Cc1cccc(C)c1OC[C@](C)(N)C#N ZINC000045209963 179047642 /nfs/dbraw/zinc/04/76/42/179047642.db2.gz MJCHRSJNLSOEMA-GFCCVEGCSA-N 0 0 204.273 1.923 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@H](O)C2)cc(C#N)n1 ZINC000587313862 346359818 /nfs/dbraw/zinc/35/98/18/346359818.db2.gz YVKCSWOASMVXOH-GWCFXTLKSA-N 0 0 231.299 1.399 10 30 BDEERN C#CC[C@@H](NN)c1cncc(Br)c1 ZINC000229588185 346439073 /nfs/dbraw/zinc/43/90/73/346439073.db2.gz IRRZDMGYKVAUMW-SECBINFHSA-N 0 0 240.104 1.372 10 30 BDEERN Cc1cccc([C@@H](C#N)NCCO)c1C ZINC000053708214 179179701 /nfs/dbraw/zinc/17/97/01/179179701.db2.gz BOJPASRECPVXAQ-GFCCVEGCSA-N 0 0 204.273 1.450 10 30 BDEERN N#Cc1cccc(C[C@@H]2C[NH2+][C@@H](C(=O)[O-])C2)c1 ZINC000199481644 347434922 /nfs/dbraw/zinc/43/49/22/347434922.db2.gz MVEGCQJPRBWNLO-NWDGAFQWSA-N 0 0 230.267 1.163 10 30 BDEERN CC=CC(=O)C=S([O-])c1ccccc1 ZINC000196285450 347493011 /nfs/dbraw/zinc/49/30/11/347493011.db2.gz KKFVXBHPPDDQGH-HSVJCBRXSA-N 0 0 208.282 1.939 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@@H](O)C2)c(C#N)cn1 ZINC000591817881 347700547 /nfs/dbraw/zinc/70/05/47/347700547.db2.gz PJUSBTVKUIDIIZ-VXGBXAGGSA-N 0 0 231.299 1.399 10 30 BDEERN C#CC(=O)Nc1cccc(C(=O)OC)c1 ZINC000036816120 347808457 /nfs/dbraw/zinc/80/84/57/347808457.db2.gz CAXRVTRYIBPDNF-UHFFFAOYSA-N 0 0 203.197 1.045 10 30 BDEERN CCOC(=O)C[C@@H](O)C#C[Si](C)(C)C ZINC000196312368 347868105 /nfs/dbraw/zinc/86/81/05/347868105.db2.gz PLVVLCRCBITSHZ-VIFPVBQESA-N 0 0 214.337 1.181 10 30 BDEERN Cc1ccccc1[C@@H](C)NS(=O)(=O)CC#N ZINC000044509975 179320696 /nfs/dbraw/zinc/32/06/96/179320696.db2.gz XNMXXLMVENILTO-SNVBAGLBSA-N 0 0 238.312 1.499 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@H](SC)C1 ZINC000593743584 347935136 /nfs/dbraw/zinc/93/51/36/347935136.db2.gz KHPLQZOBYDQYLK-UWVGGRQHSA-N 0 0 229.345 1.843 10 30 BDEERN Cc1cc(=O)[nH]c(SC[C@@H](C)C#N)n1 ZINC000036986691 347997538 /nfs/dbraw/zinc/99/75/38/347997538.db2.gz XMLQJFPYZPWVHD-LURJTMIESA-N 0 0 209.274 1.330 10 30 BDEERN N#Cc1cc2c(nc1NC1CC(CO)C1)CCC2 ZINC000596569337 348581419 /nfs/dbraw/zinc/58/14/19/348581419.db2.gz URVSPRWOPFWNGB-UHFFFAOYSA-N 0 0 243.310 1.625 10 30 BDEERN C#CC[C@](O)(C(=O)OCC)c1ccccc1 ZINC000038524387 348708290 /nfs/dbraw/zinc/70/82/90/348708290.db2.gz SBUQTUKEOGYYAA-CYBMUJFWSA-N 0 0 218.252 1.461 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000599088331 349090892 /nfs/dbraw/zinc/09/08/92/349090892.db2.gz QFCMIHFPOLVVTP-WDEREUQCSA-N 0 0 238.331 1.736 10 30 BDEERN CCOC(=O)c1c(N)ccc(C#N)c1F ZINC000616575466 349095930 /nfs/dbraw/zinc/09/59/30/349095930.db2.gz CNTAPYPXSACMCG-UHFFFAOYSA-N 0 0 208.192 1.456 10 30 BDEERN N#Cc1cc(F)ccc1N[C@@H]1CCOC[C@@H]1O ZINC000599175797 349104178 /nfs/dbraw/zinc/10/41/78/349104178.db2.gz HGAIUGULCHAUBL-NEPJUHHUSA-N 0 0 236.246 1.259 10 30 BDEERN C[C@H]1CN(c2ncncc2C#N)CCS1 ZINC000308912088 349059614 /nfs/dbraw/zinc/05/96/14/349059614.db2.gz WYRSVCJEPJIIHT-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN CCOC(=O)c1cc(C#N)ccc1[N+](=O)[O-] ZINC000616577800 349119231 /nfs/dbraw/zinc/11/92/31/349119231.db2.gz AMTWZGJVKMTVLO-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN COC(=O)C#C[C@H](O)c1cccc(C)c1 ZINC000199456466 349225042 /nfs/dbraw/zinc/22/50/42/349225042.db2.gz WUTCLLDQKDZRAH-NSHDSACASA-N 0 0 204.225 1.205 10 30 BDEERN CCc1ccc(C#C[C@@H]2COC[C@H]2O)cc1 ZINC000616581184 349262490 /nfs/dbraw/zinc/26/24/90/349262490.db2.gz JLKLCLDGEGLVDZ-ZIAGYGMSSA-N 0 0 216.280 1.608 10 30 BDEERN CCOC(C#C[C@H]1CCC[C@H]1O)OCC ZINC000725254160 538042569 /nfs/dbraw/zinc/04/25/69/538042569.db2.gz OMZFMGQNHXCIFK-GHMZBOCLSA-N 0 0 212.289 1.550 10 30 BDEERN C[C@H](CC=O)NC(=O)OCc1ccccc1 ZINC000038997630 350114059 /nfs/dbraw/zinc/11/40/59/350114059.db2.gz GCNIBYAYUBSQCC-SNVBAGLBSA-N 0 0 221.256 1.890 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@H](O)C2)CCCC1 ZINC000604439427 350133935 /nfs/dbraw/zinc/13/39/35/350133935.db2.gz LURUPFGEORQZLL-MNOVXSKESA-N 0 0 236.315 1.490 10 30 BDEERN C#CCn1ccn2nc(C3CCOCC3)cc12 ZINC000409440862 350138391 /nfs/dbraw/zinc/13/83/91/350138391.db2.gz ZZYIDOHXORMYFC-UHFFFAOYSA-N 0 0 229.283 1.663 10 30 BDEERN CCOC(=O)[C@H]1c2ccc(C#N)cc2NC1=O ZINC000725255624 538053276 /nfs/dbraw/zinc/05/32/76/538053276.db2.gz GICWNZNFSSSLSS-JTQLQIEISA-N 0 0 230.223 1.157 10 30 BDEERN N#C[C@@]1(C(=O)c2ccc(Cl)cc2)CO1 ZINC000104835052 191066377 /nfs/dbraw/zinc/06/63/77/191066377.db2.gz OTJMIFPDUJPPFU-JTQLQIEISA-N 0 0 207.616 1.815 10 30 BDEERN CC#C[C@H](CC(=O)OC)c1ccc(O)c(CO)c1 ZINC000221968293 350208695 /nfs/dbraw/zinc/20/86/95/350208695.db2.gz CTPUSUKWJXDMJC-SNVBAGLBSA-N 0 0 248.278 1.555 10 30 BDEERN CC#C[C@@H](CC(=O)OC)c1ccc(O)c(CO)c1 ZINC000221968238 350209001 /nfs/dbraw/zinc/20/90/01/350209001.db2.gz CTPUSUKWJXDMJC-JTQLQIEISA-N 0 0 248.278 1.555 10 30 BDEERN C/N=C(/CCc1ccccc1)C(=O)NC ZINC000224270628 350213966 /nfs/dbraw/zinc/21/39/66/350213966.db2.gz OPBHQXCTMLFFDG-QBFSEMIESA-N 0 0 204.273 1.436 10 30 BDEERN Cc1nccn1Cc1cccc(C#CCO)c1 ZINC000049619076 180269956 /nfs/dbraw/zinc/26/99/56/180269956.db2.gz YDVWBFPKIZHEFG-UHFFFAOYSA-N 0 0 226.279 1.584 10 30 BDEERN Cc1ncn(CCC[C@](C)(N)C#N)c1C ZINC000051928055 180287990 /nfs/dbraw/zinc/28/79/90/180287990.db2.gz DCHDGEUWQMZKRG-NSHDSACASA-N 0 0 206.293 1.521 10 30 BDEERN CC(C)(C)[C@@H](O)Cn1cc(C#N)ccc1=O ZINC000309171409 323323359 /nfs/dbraw/zinc/32/33/59/323323359.db2.gz AMSVCZCCHWZJPZ-JTQLQIEISA-N 0 0 220.272 1.127 10 30 BDEERN Cc1nn(-c2ccnc(C#N)c2)c(C)c1N ZINC000061812824 180329917 /nfs/dbraw/zinc/32/99/17/180329917.db2.gz BZGUECWAVGCPOX-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN Cc1nn(C)c(N(CCC#N)C(C)C)c1C=O ZINC000042529211 180354035 /nfs/dbraw/zinc/35/40/35/180354035.db2.gz HPYUJLBVBQZQGH-UHFFFAOYSA-N 0 0 234.303 1.670 10 30 BDEERN Cc1nn(C)c(NC2(CO)CCCC2)c1C#N ZINC000104325406 180358578 /nfs/dbraw/zinc/35/85/78/180358578.db2.gz HBPCIDMAAYAGBJ-UHFFFAOYSA-N 0 0 234.303 1.317 10 30 BDEERN CCc1[nH]nc(-c2cnccn2)c1CCC#N ZINC000409439077 350481360 /nfs/dbraw/zinc/48/13/60/350481360.db2.gz GPKYVYHPSHZIOE-UHFFFAOYSA-N 0 0 227.271 1.885 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000163176047 350504610 /nfs/dbraw/zinc/50/46/10/350504610.db2.gz RDUFOWWUTZMDJZ-XQHKEYJVSA-N 0 0 222.332 1.914 10 30 BDEERN CCCCCC(=O)N[C@@H]1CCC[C@H]1/C(N)=N/O ZINC000061887388 168639510 /nfs/dbraw/zinc/63/95/10/168639510.db2.gz NYQHUERIYLDBNI-NXEZZACHSA-N 0 0 241.335 1.598 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CCC[C@H]1C ZINC000232746712 350666663 /nfs/dbraw/zinc/66/66/63/350666663.db2.gz NUOHAVBUFYXUOK-RKDXNWHRSA-N 0 0 201.335 1.952 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCc1cocn1 ZINC000397723728 350966222 /nfs/dbraw/zinc/96/62/22/350966222.db2.gz LOMKFLNVQQEACO-GXSJLCMTSA-N 0 0 205.261 1.847 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)NCCF ZINC000222486185 350971627 /nfs/dbraw/zinc/97/16/27/350971627.db2.gz NQBQYXPGPWWAIX-DTWKUNHWSA-N 0 0 213.256 1.337 10 30 BDEERN C=C(CS)CN1C(=O)c2ccccc2C1=O ZINC000231634835 350984398 /nfs/dbraw/zinc/98/43/98/350984398.db2.gz XMZPCYWYTDBOFN-UHFFFAOYSA-N 0 0 233.292 1.769 10 30 BDEERN Cc1ncc(CN[C@H]2CCC[C@@H]2C#N)o1 ZINC000397880666 350986149 /nfs/dbraw/zinc/98/61/49/350986149.db2.gz AMLFEOVCZIUXCR-KOLCDFICSA-N 0 0 205.261 1.765 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCc1csnn1 ZINC000398229655 351016714 /nfs/dbraw/zinc/01/67/14/351016714.db2.gz HNXWHNRQFXGQDK-WCBMZHEXSA-N 0 0 222.317 1.710 10 30 BDEERN C[C@](O)(C=O)Cc1cccc(F)c1Cl ZINC000159905525 351024928 /nfs/dbraw/zinc/02/49/28/351024928.db2.gz IEHHZXBKWGUAIQ-SNVBAGLBSA-N 0 0 216.639 1.972 10 30 BDEERN N#C[C@H](CO)c1ccc(Br)cn1 ZINC000063064389 351046276 /nfs/dbraw/zinc/04/62/76/351046276.db2.gz XYHZUGRWODWFSI-ZCFIWIBFSA-N 0 0 227.061 1.444 10 30 BDEERN COC(=O)N1CCNC[C@H]1c1ccccc1C#N ZINC000616635255 351119334 /nfs/dbraw/zinc/11/93/34/351119334.db2.gz GXBNPEWITKHSNS-LBPRGKRZSA-N 0 0 245.282 1.271 10 30 BDEERN N#Cc1ccc(-n2ccc(Br)n2)nc1 ZINC000306811452 351079559 /nfs/dbraw/zinc/07/95/59/351079559.db2.gz WXDQOBXPODWQII-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN N#Cc1ccccc1[C@H]1COCCN1C(N)=O ZINC000616641538 351148790 /nfs/dbraw/zinc/14/87/90/351148790.db2.gz LYYIQEQBZIWZMC-LLVKDONJSA-N 0 0 231.255 1.010 10 30 BDEERN N#Cc1ccccc1[C@H]1CN(C(N)=O)CCO1 ZINC000616646864 351172166 /nfs/dbraw/zinc/17/21/66/351172166.db2.gz NWHLSTUOOOPTGW-LLVKDONJSA-N 0 0 231.255 1.010 10 30 BDEERN O=C1C=NC(Br)=CC1=CO ZINC000306851304 351174734 /nfs/dbraw/zinc/17/47/34/351174734.db2.gz QKAVXRWKTDUZCE-ARJAWSKDSA-N 0 0 202.007 1.318 10 30 BDEERN CC(=O)N1CCO[C@H](c2ccccc2C#N)C1 ZINC000616649303 351177538 /nfs/dbraw/zinc/17/75/38/351177538.db2.gz YVWXNGGRIXSRDK-ZDUSSCGKSA-N 0 0 230.267 1.478 10 30 BDEERN CC(=O)N1CCCO[C@@H](c2ccccc2C#N)C1 ZINC000616654459 351195885 /nfs/dbraw/zinc/19/58/85/351195885.db2.gz CWNWNMUTKXGXPJ-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN N#Cc1ccccc1[C@@H]1CCOCCN1C(N)=O ZINC000616656206 351202141 /nfs/dbraw/zinc/20/21/41/351202141.db2.gz LXLDIWNDBFUZPL-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN O=C(C1=CCCO1)[C@@H]1CSCCS1 ZINC000168103459 351295215 /nfs/dbraw/zinc/29/52/15/351295215.db2.gz USAKDMZBCUBQKR-QMMMGPOBSA-N 0 0 216.327 1.708 10 30 BDEERN N#CCc1cc(=O)cc(C(F)(F)F)[nH]1 ZINC000307039445 351437252 /nfs/dbraw/zinc/43/72/52/351437252.db2.gz HLZAEPUYGCIBAA-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN C[C@@H]1CCC[C@@H]1Nc1nccc(C#N)n1 ZINC000231901421 351453544 /nfs/dbraw/zinc/45/35/44/351453544.db2.gz RCPDNYBHQRUPPH-SCZZXKLOSA-N 0 0 202.261 1.949 10 30 BDEERN C=C(Br)CNc1nccc(C#N)n1 ZINC000231905496 351454126 /nfs/dbraw/zinc/45/41/26/351454126.db2.gz FMIQQVKSEGFOSF-UHFFFAOYSA-N 0 0 239.076 1.669 10 30 BDEERN N#Cc1cnc(SC2CCC2)nc1N ZINC000307006313 351415194 /nfs/dbraw/zinc/41/51/94/351415194.db2.gz FMMHCFVUGOILLW-UHFFFAOYSA-N 0 0 206.274 1.575 10 30 BDEERN CCn1nncc1[C@@]1(C#N)CCCS1 ZINC000307123713 351490396 /nfs/dbraw/zinc/49/03/96/351490396.db2.gz PICUBRQMTWDYCO-VIFPVBQESA-N 0 0 208.290 1.544 10 30 BDEERN C[C@@H](C#N)n1ccc(Br)n1 ZINC000307167228 351536894 /nfs/dbraw/zinc/53/68/94/351536894.db2.gz RAAGFKCHQCNKFF-YFKPBYRVSA-N 0 0 200.039 1.730 10 30 BDEERN CC(C)[C@@H]1C[C@]2(CC[C@@H](C=O)O2)CCO1 ZINC000307188100 351590805 /nfs/dbraw/zinc/59/08/05/351590805.db2.gz QVJGRYAFHXCKJI-SRVKXCTJSA-N 0 0 212.289 1.938 10 30 BDEERN O=CCn1nc(C(F)(F)F)cc1C1CC1 ZINC000002537482 363077520 /nfs/dbraw/zinc/07/75/20/363077520.db2.gz UJWYFEAQJPYBDI-UHFFFAOYSA-N 0 0 218.178 1.978 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@H](SCC(N)=O)C1 ZINC000300878064 363092371 /nfs/dbraw/zinc/09/23/71/363092371.db2.gz YQRVGHZOHUYIKU-HRDYMLBCSA-N 0 0 212.318 1.533 10 30 BDEERN C#Cc1cccc(NCC(=O)NCC(C)C)c1 ZINC000020034412 187544902 /nfs/dbraw/zinc/54/49/02/187544902.db2.gz AHEXGDOBKCNZIO-UHFFFAOYSA-N 0 0 230.311 1.852 10 30 BDEERN Cc1c(CNCC2(C#N)CCCC2)cnn1C ZINC000405176721 352067332 /nfs/dbraw/zinc/06/73/32/352067332.db2.gz SKYSEKZGONREOF-UHFFFAOYSA-N 0 0 232.331 1.902 10 30 BDEERN CC[C@@H]1[C@H](C)CCN1C(=O)C#CBr ZINC000307322271 352015996 /nfs/dbraw/zinc/01/59/96/352015996.db2.gz YJYNOSSZRMNUJZ-RKDXNWHRSA-N 0 0 244.132 1.989 10 30 BDEERN O=C(C#CBr)NCc1ccccc1 ZINC000307341585 352091194 /nfs/dbraw/zinc/09/11/94/352091194.db2.gz JWHWXRDUYCVGMI-UHFFFAOYSA-N 0 0 238.084 1.659 10 30 BDEERN CNc1ncc(C#Cc2ccccc2)cn1 ZINC000040828850 187628524 /nfs/dbraw/zinc/62/85/24/187628524.db2.gz QYULUNXYZOOROK-UHFFFAOYSA-N 0 0 209.252 1.918 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(C#N)cc1 ZINC000019836282 187659517 /nfs/dbraw/zinc/65/95/17/187659517.db2.gz OXUUXKRFIZARSK-NSHDSACASA-N 0 0 217.224 1.321 10 30 BDEERN C#CCOC[C@@H]1CO[C@H](c2ccccc2)O1 ZINC000002144179 187712515 /nfs/dbraw/zinc/71/25/15/187712515.db2.gz YHOZGENVBRZLQX-OLZOCXBDSA-N 0 0 218.252 1.750 10 30 BDEERN C=CCOc1cnc(Br)cn1 ZINC000307613534 352671745 /nfs/dbraw/zinc/67/17/45/352671745.db2.gz MTVAHEHIZSJIEL-UHFFFAOYSA-N 0 0 215.050 1.804 10 30 BDEERN C#CCNc1ccc(Br)nc1 ZINC000232474817 352740672 /nfs/dbraw/zinc/74/06/72/352740672.db2.gz ARHBALFMQSLMHZ-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN Cn1cnnc1CNc1ccc(F)cc1C#N ZINC000111026606 180794793 /nfs/dbraw/zinc/79/47/93/180794793.db2.gz LOAJMIBJYCQRNS-UHFFFAOYSA-N 0 0 231.234 1.438 10 30 BDEERN C#CCNc1cc(Br)ccc1CO ZINC000306731770 353036783 /nfs/dbraw/zinc/03/67/83/353036783.db2.gz RDAPENMMGIUSLM-UHFFFAOYSA-N 0 0 240.100 1.987 10 30 BDEERN CC1(C)C[C@@H]1CNC(=O)C#CBr ZINC000306239627 352998890 /nfs/dbraw/zinc/99/88/90/352998890.db2.gz SDYBQFXDCWBOCS-SSDOTTSWSA-N 0 0 230.105 1.505 10 30 BDEERN Cc1ccc(N/C(N)=N/O)c(Br)c1 ZINC000052833417 353109007 /nfs/dbraw/zinc/10/90/07/353109007.db2.gz VXEJRLQKXNUFNE-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN C#CC(C)(C)Nc1ncnc(Cl)c1N ZINC000232539670 353114631 /nfs/dbraw/zinc/11/46/31/353114631.db2.gz NKEQFAGNSCFQSD-UHFFFAOYSA-N 0 0 210.668 1.536 10 30 BDEERN C/C(=N/N)c1c(Cl)nc2sccn21 ZINC000307741244 353123635 /nfs/dbraw/zinc/12/36/35/353123635.db2.gz IPLQQLATDLLKBW-WCIBSUBMSA-N 0 0 214.681 1.732 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)O1 ZINC000251759033 353288085 /nfs/dbraw/zinc/28/80/85/353288085.db2.gz KCDAYZDBRLVQAC-VPOLOUISSA-N 0 0 222.288 1.362 10 30 BDEERN C=CC[NH2+]Cc1c(C)nc2sccn21 ZINC000037184974 188279496 /nfs/dbraw/zinc/27/94/96/188279496.db2.gz GWSCHMUTMRNBRY-UHFFFAOYSA-N 0 0 207.302 1.980 10 30 BDEERN N#CCCCn1ncc2ccccc2c1=O ZINC000019441658 188280600 /nfs/dbraw/zinc/28/06/00/188280600.db2.gz BNGRRNNMQHVLHX-UHFFFAOYSA-N 0 0 213.240 1.700 10 30 BDEERN N#C[C@]1(N2CCOCC2)CCc2ccccc2C1 ZINC000037515869 188287685 /nfs/dbraw/zinc/28/76/85/188287685.db2.gz MBGWLYYSLDSLNG-HNNXBMFYSA-N 0 0 242.322 1.770 10 30 BDEERN CC(C)N(CCC#N)[C@@H](C)C(=O)N1CCCC1 ZINC000042530627 188293746 /nfs/dbraw/zinc/29/37/46/188293746.db2.gz BPMUUISMJDHWJF-LBPRGKRZSA-N 0 0 237.347 1.621 10 30 BDEERN CCOc1cc(C#N)ccc1O[C@@H](C)C(=O)OC ZINC000048176457 188297417 /nfs/dbraw/zinc/29/74/17/188297417.db2.gz NMKSBCYNXLMBGV-VIFPVBQESA-N 0 0 249.266 1.897 10 30 BDEERN N#Cc1cccc(-c2nsc(N)n2)n1 ZINC000071186753 188305791 /nfs/dbraw/zinc/30/57/91/188305791.db2.gz UETCDVMFTXAHOJ-UHFFFAOYSA-N 0 0 203.230 1.054 10 30 BDEERN C=CC(=O)[C@H](C(=O)OC)c1cccc2nonc21 ZINC000095935083 188321725 /nfs/dbraw/zinc/32/17/25/188321725.db2.gz RICXKBLSZGYNQO-SNVBAGLBSA-N 0 0 246.222 1.235 10 30 BDEERN C=C/C=C/[C@@H](O)[C@H](O)C#CC#C/C=C/C ZINC000225455089 188330368 /nfs/dbraw/zinc/33/03/68/188330368.db2.gz QWIRTURWGFOERO-GKTDATEOSA-N 0 0 202.253 1.033 10 30 BDEERN CN1CCCCC/C1=[NH+]/[C@@H](CS)C(=O)[O-] ZINC000100269846 188334190 /nfs/dbraw/zinc/33/41/90/188334190.db2.gz YWCBQQIRMJYFHS-HXFLENJLSA-N 0 0 230.333 1.274 10 30 BDEERN CSC[C@@H](C)N(C)c1ccc(C#N)nn1 ZINC000301961780 188336310 /nfs/dbraw/zinc/33/63/10/188336310.db2.gz IDZRWPOGSREWCP-MRVPVSSYSA-N 0 0 222.317 1.536 10 30 BDEERN C[C@H]1CC[C@H](C(=O)NCC(C)(C)C#N)O1 ZINC000167199555 133967477 /nfs/dbraw/zinc/96/74/77/133967477.db2.gz QIEKDRTXDJNGJY-DTWKUNHWSA-N 0 0 210.277 1.220 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@H]1CSCN1 ZINC000019519131 188349821 /nfs/dbraw/zinc/34/98/21/188349821.db2.gz BTASPCHSLSKRGE-SECBINFHSA-N 0 0 214.334 1.074 10 30 BDEERN N#Cc1cnccc1N1CC(n2cccn2)C1 ZINC000364324018 188351249 /nfs/dbraw/zinc/35/12/49/188351249.db2.gz KQPYYSQQJZHSQW-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN C=CCCCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081579500 353410307 /nfs/dbraw/zinc/41/03/07/353410307.db2.gz KENTZLJWUVALBC-NSHDSACASA-N 0 0 248.330 1.894 10 30 BDEERN C#CCN1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000044592173 188397068 /nfs/dbraw/zinc/39/70/68/188397068.db2.gz DYRPVHAPRMOSJC-SNVBAGLBSA-N 0 0 221.281 1.365 10 30 BDEERN C=CCn1cc(Br)c(N)n1 ZINC000052924010 188401096 /nfs/dbraw/zinc/40/10/96/188401096.db2.gz VSTQUXKEIYKSOI-UHFFFAOYSA-N 0 0 202.055 1.414 10 30 BDEERN C#CCS(=O)(=O)c1ccccc1Cl ZINC000075491856 188403716 /nfs/dbraw/zinc/40/37/16/188403716.db2.gz HDSZUSAQIASMTC-UHFFFAOYSA-N 0 0 214.673 1.747 10 30 BDEERN C#CCCCC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000192126669 353544438 /nfs/dbraw/zinc/54/44/38/353544438.db2.gz VDLASISFJLMBMK-LBPRGKRZSA-N 0 0 245.326 1.540 10 30 BDEERN C#CCCCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000192163901 353546217 /nfs/dbraw/zinc/54/62/17/353546217.db2.gz BJDHVGYTDPVLEX-QWRGUYRKSA-N 0 0 209.289 1.474 10 30 BDEERN N#CCC(=O)Nc1ccc(C(F)(F)F)nc1 ZINC000083356465 181033909 /nfs/dbraw/zinc/03/39/09/181033909.db2.gz VZYAOQIXFBFYBQ-UHFFFAOYSA-N 0 0 229.161 1.953 10 30 BDEERN N#CCCN(CC(=O)NC1CCCC1)C1CC1 ZINC000042359699 181037013 /nfs/dbraw/zinc/03/70/13/181037013.db2.gz QGDRIHOZLRQVMY-UHFFFAOYSA-N 0 0 235.331 1.423 10 30 BDEERN N#CCCN1CCc2c(N)cccc2C1 ZINC000038032914 181038167 /nfs/dbraw/zinc/03/81/67/181038167.db2.gz RHZBOZIWNLNJGV-UHFFFAOYSA-N 0 0 201.273 1.541 10 30 BDEERN N#CCN1CCC(C(=O)N2CCCCCC2)CC1 ZINC000053420849 363277336 /nfs/dbraw/zinc/27/73/36/363277336.db2.gz UYAWPRQKISKVCH-UHFFFAOYSA-N 0 0 249.358 1.625 10 30 BDEERN N#CC[C@H]1NCCc2ccc([N+](=O)[O-])cc21 ZINC000075824035 181046884 /nfs/dbraw/zinc/04/68/84/181046884.db2.gz QBJZJBFIQIPNGU-LLVKDONJSA-N 0 0 217.228 1.695 10 30 BDEERN N#C[C@@H](CO)c1cccc(C(F)(F)F)n1 ZINC000063064382 181055711 /nfs/dbraw/zinc/05/57/11/181055711.db2.gz CJIDQKZVNDLSST-LURJTMIESA-N 0 0 216.162 1.700 10 30 BDEERN N#C[C@@H](NCc1ccccc1)[C@H]1CCOC1 ZINC000037939394 181056945 /nfs/dbraw/zinc/05/69/45/181056945.db2.gz FBZYJZSCHHOVKK-QWHCGFSZSA-N 0 0 216.284 1.705 10 30 BDEERN N#CCc1ccc(NC(=O)c2cc(N)c[nH]2)cc1 ZINC000051600727 181048534 /nfs/dbraw/zinc/04/85/34/181048534.db2.gz CCTXMIXPWQXYBQ-UHFFFAOYSA-N 0 0 240.266 1.915 10 30 BDEERN N#C[C@H](N)CN1CCC2(CCCCC2)CC1 ZINC000061821630 181064838 /nfs/dbraw/zinc/06/48/38/181064838.db2.gz PGWRKEDYEBWHHR-LBPRGKRZSA-N 0 0 221.348 1.884 10 30 BDEERN N#C[C@H](N)COc1ccc([N+](=O)[O-])c(Cl)c1 ZINC000050471635 181064878 /nfs/dbraw/zinc/06/48/78/181064878.db2.gz HAPFNYWQMONDOB-LURJTMIESA-N 0 0 241.634 1.478 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)CCOc1ccccc1 ZINC000057534499 181059118 /nfs/dbraw/zinc/05/91/18/181059118.db2.gz URRLLHMIFZLNIR-LBPRGKRZSA-N 0 0 244.294 1.970 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1N ZINC000061890559 181060233 /nfs/dbraw/zinc/06/02/33/181060233.db2.gz QJSABLWREFVXKX-UFBFGSQYSA-N 0 0 247.273 1.830 10 30 BDEERN N#Cc1c(Cl)ncnc1N1CCCC1 ZINC000019945831 181073815 /nfs/dbraw/zinc/07/38/15/181073815.db2.gz JXHYTRAKHABRAF-UHFFFAOYSA-N 0 0 208.652 1.602 10 30 BDEERN N#C[C@H]1CC(=O)N(c2ccccc2F)C1 ZINC000011894220 181067317 /nfs/dbraw/zinc/06/73/17/181067317.db2.gz HPRATFUDLZZUSK-MRVPVSSYSA-N 0 0 204.204 1.702 10 30 BDEERN N#C[C@H]1CCC(=O)N1Cc1cccs1 ZINC000011727412 181067402 /nfs/dbraw/zinc/06/74/02/181067402.db2.gz OZXJQWMVHKYNSG-MRVPVSSYSA-N 0 0 206.270 1.763 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1([NH3+])CCCC1 ZINC000061890683 181068727 /nfs/dbraw/zinc/06/87/27/181068727.db2.gz ANFYYGBXXUDRDD-ZJUUUORDSA-N 0 0 221.304 1.066 10 30 BDEERN N#Cc1cc(C#N)c(N2CCCC2)nc1N ZINC000034145987 181082368 /nfs/dbraw/zinc/08/23/68/181082368.db2.gz SDLSAJBSFZJZJF-UHFFFAOYSA-N 0 0 213.244 1.007 10 30 BDEERN N#Cc1cc(C(=O)C(F)(F)F)ccn1 ZINC000095761276 181082910 /nfs/dbraw/zinc/08/29/10/181082910.db2.gz JQDBSQRXYKGCHO-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN N#Cc1cc(Cl)ccc1NCC(N)=O ZINC000052856699 181086440 /nfs/dbraw/zinc/08/64/40/181086440.db2.gz QXXIVFIVSDFKDW-UHFFFAOYSA-N 0 0 209.636 1.109 10 30 BDEERN N#Cc1cc(F)c(N[C@@H]2C[C@H]2CO)c(F)c1 ZINC000334223610 181086817 /nfs/dbraw/zinc/08/68/17/181086817.db2.gz XJDALILAQITDMA-OIBJUYFYSA-N 0 0 224.210 1.629 10 30 BDEERN N#CCC[N@H+]1CCCCCC[C@@H]1C(=O)[O-] ZINC000301036591 363358741 /nfs/dbraw/zinc/35/87/41/363358741.db2.gz UHYHCBHZHWVYBU-SNVBAGLBSA-N 0 0 210.277 1.619 10 30 BDEERN N#Cc1ccc(-c2cc(=O)[nH]cc2C#N)cc1 ZINC000090567159 181093931 /nfs/dbraw/zinc/09/39/31/181093931.db2.gz DFMJLFNHAAOZOS-UHFFFAOYSA-N 0 0 221.219 1.785 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)c1ccco1 ZINC000036737853 181089062 /nfs/dbraw/zinc/08/90/62/181089062.db2.gz GZHAXKVXBVVRQQ-UHFFFAOYSA-N 0 0 227.223 1.986 10 30 BDEERN N#Cc1cc(N)ccc1OC[C@@H]1CCCO1 ZINC000040887383 181089170 /nfs/dbraw/zinc/08/91/70/181089170.db2.gz BERBTUBBNBWGBO-NSHDSACASA-N 0 0 218.256 1.698 10 30 BDEERN N#Cc1cc(OC2CC2)c([N+](=O)[O-])cn1 ZINC000095734842 181091576 /nfs/dbraw/zinc/09/15/76/181091576.db2.gz STDPGYRKLIWTBK-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1cc(O)ccc1I ZINC000095720014 181091960 /nfs/dbraw/zinc/09/19/60/181091960.db2.gz KTWVKNRBJKQPNL-UHFFFAOYSA-N 0 0 245.019 1.868 10 30 BDEERN N#Cc1cc(OC[C@@H]2CCCCO2)ccn1 ZINC000061815287 181092274 /nfs/dbraw/zinc/09/22/74/181092274.db2.gz XAKDTHHWBXYOGM-LBPRGKRZSA-N 0 0 218.256 1.901 10 30 BDEERN N#Cc1cc2c(nc1N(CCO)C1CC1)CCC2 ZINC000043406144 181093286 /nfs/dbraw/zinc/09/32/86/181093286.db2.gz HICHMYBKFZXGKK-UHFFFAOYSA-N 0 0 243.310 1.403 10 30 BDEERN N#Cc1ccc(CSC[C@H](O)CO)cc1F ZINC000358538204 181111065 /nfs/dbraw/zinc/11/10/65/181111065.db2.gz DDFMDBOIHPNBRL-SNVBAGLBSA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(N2CCC[C@H]2CO)cc1 ZINC000042434759 181115723 /nfs/dbraw/zinc/11/57/23/181115723.db2.gz GUIRVAPHXPAJML-LBPRGKRZSA-N 0 0 202.257 1.519 10 30 BDEERN N#Cc1ccc(NC2CCC(O)CC2)nc1 ZINC000037003228 181119690 /nfs/dbraw/zinc/11/96/90/181119690.db2.gz XGDBCHHIVWWAMR-UHFFFAOYSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCNC2=O)cc1Cl ZINC000061846550 181124225 /nfs/dbraw/zinc/12/42/25/181124225.db2.gz CPHKMEPMKXEFMS-LLVKDONJSA-N 0 0 249.701 1.902 10 30 BDEERN N#Cc1ccc(NN2CCOCC2)cc1 ZINC000038312929 181124652 /nfs/dbraw/zinc/12/46/52/181124652.db2.gz NDDUQSFLMMNQLK-UHFFFAOYSA-N 0 0 203.245 1.217 10 30 BDEERN N#Cc1ccc(OC[C@@H]2CCCO2)nc1 ZINC000019474018 181128985 /nfs/dbraw/zinc/12/89/85/181128985.db2.gz JYHIPSSXWKHHDY-JTQLQIEISA-N 0 0 204.229 1.511 10 30 BDEERN N#Cc1cccc(-c2cccc(CO)n2)n1 ZINC000072204181 181133655 /nfs/dbraw/zinc/13/36/55/181133655.db2.gz BYDGVVYGMHSQAE-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN N#Cc1cccc(-c2cncc(C(N)=O)c2)c1 ZINC000091366222 181133715 /nfs/dbraw/zinc/13/37/15/181133715.db2.gz MILLXBZKCRSTME-UHFFFAOYSA-N 0 0 223.235 1.719 10 30 BDEERN N#Cc1ccccc1OCCc1c[nH]cn1 ZINC000013758822 181150005 /nfs/dbraw/zinc/15/00/05/181150005.db2.gz PKNKJAOFQPUEEO-UHFFFAOYSA-N 0 0 213.240 1.903 10 30 BDEERN N#Cc1cccnc1-n1nnc(-c2ccccc2)n1 ZINC000019817885 181150610 /nfs/dbraw/zinc/15/06/10/181150610.db2.gz RZJJSLCSDBEPMV-UHFFFAOYSA-N 0 0 248.249 1.596 10 30 BDEERN N#Cc1ccnc(N2C[C@@H]3CCC[C@H]3C2)n1 ZINC000231904376 181155367 /nfs/dbraw/zinc/15/53/67/181155367.db2.gz RIBXELVCDSALDF-UWVGGRQHSA-N 0 0 214.272 1.585 10 30 BDEERN N#Cc1ccnc(N2C[C@H]3CCCC[C@@H]3C2)n1 ZINC000310565368 181155644 /nfs/dbraw/zinc/15/56/44/181155644.db2.gz LMVKTBUSIBCSCJ-GHMZBOCLSA-N 0 0 228.299 1.975 10 30 BDEERN N#Cc1ccnc(N2C[C@H]3CCC[C@@H]3C2)n1 ZINC000231904375 181155809 /nfs/dbraw/zinc/15/58/09/181155809.db2.gz RIBXELVCDSALDF-NXEZZACHSA-N 0 0 214.272 1.585 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCO[C@@H](C3CC3)C2)n1 ZINC000295086186 181157430 /nfs/dbraw/zinc/15/74/30/181157430.db2.gz RREUSSWYDPFISV-CMPLNLGQSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCCC[C@@H]2O)n1 ZINC000231940034 181157501 /nfs/dbraw/zinc/15/75/01/181157501.db2.gz RWYOVYMUSZWZBC-ZJUUUORDSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1ccnc(OC[C@H]2CCCO2)c1 ZINC000019518013 181157861 /nfs/dbraw/zinc/15/78/61/181157861.db2.gz XBDQMECCSUGXGQ-SNVBAGLBSA-N 0 0 204.229 1.511 10 30 BDEERN N#Cc1cnc(-c2ccc(Cl)cn2)nc1N ZINC000072204302 181161562 /nfs/dbraw/zinc/16/15/62/181161562.db2.gz FUQLKLFAMMRECD-UHFFFAOYSA-N 0 0 231.646 1.646 10 30 BDEERN N#Cc1cnn(-c2ccncc2)c1Cl ZINC000071257395 181164343 /nfs/dbraw/zinc/16/43/43/181164343.db2.gz RZTNIBRMUVTCMV-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN N#Cc1ncccc1CN1CCC[C@H](CO)C1 ZINC000061664143 181170323 /nfs/dbraw/zinc/17/03/23/181170323.db2.gz XMPJCKZNJBWYGZ-NSHDSACASA-N 0 0 231.299 1.158 10 30 BDEERN N#Cc1ncccc1COC[C@H]1CCOC1 ZINC000061664955 181170526 /nfs/dbraw/zinc/17/05/26/181170526.db2.gz NANYFCUJPWMFGS-JTQLQIEISA-N 0 0 218.256 1.506 10 30 BDEERN N#Cc1ncn(CC(=O)Cc2ccc(F)cc2)n1 ZINC000061842329 181175852 /nfs/dbraw/zinc/17/58/52/181175852.db2.gz DNWZSZHLTYTCQD-UHFFFAOYSA-N 0 0 244.229 1.101 10 30 BDEERN N/C(=N\O)c1ccnc(OC2CCCCC2)c1 ZINC000019513923 181181271 /nfs/dbraw/zinc/18/12/71/181181271.db2.gz GRYCNFGRTZWQIS-UHFFFAOYSA-N 0 0 235.287 1.888 10 30 BDEERN N/C(=N/O)c1nccnc1Oc1cccc(F)c1 ZINC000054381764 181179188 /nfs/dbraw/zinc/17/91/88/181179188.db2.gz PEXLOHBDFMUZPG-UHFFFAOYSA-N 0 0 248.217 1.503 10 30 BDEERN N/C(COc1cccc2cccnc21)=N\O ZINC000020297070 181184188 /nfs/dbraw/zinc/18/41/88/181184188.db2.gz XNRPKYTXWNJHGR-UHFFFAOYSA-N 0 0 217.228 1.360 10 30 BDEERN N/C(Cc1ccc(Br)cc1F)=N/O ZINC000034345069 181184327 /nfs/dbraw/zinc/18/43/27/181184327.db2.gz GWGWYGZFIDOSKI-UHFFFAOYSA-N 0 0 247.067 1.877 10 30 BDEERN N/C(=N\O)c1ccccc1OCc1ccco1 ZINC000020076452 181181730 /nfs/dbraw/zinc/18/17/30/181181730.db2.gz JMQUTTAOJSYUBO-UHFFFAOYSA-N 0 0 232.239 1.953 10 30 BDEERN N/C(=N\O)c1ccccc1Cn1cccn1 ZINC000019475313 181181766 /nfs/dbraw/zinc/18/17/66/181181766.db2.gz XCYAMGTXECYGTF-UHFFFAOYSA-N 0 0 216.244 1.026 10 30 BDEERN N/C(CCCCN1CCc2ccccc21)=N/O ZINC000049580131 181182509 /nfs/dbraw/zinc/18/25/09/181182509.db2.gz VWRIDVOJGBBLSK-UHFFFAOYSA-N 0 0 233.315 1.966 10 30 BDEERN N/C(CCOc1cc(F)ccc1[N+](=O)[O-])=N\O ZINC000038081163 181182664 /nfs/dbraw/zinc/18/26/64/181182664.db2.gz KFOPXPBZLFDGBM-UHFFFAOYSA-N 0 0 243.194 1.249 10 30 BDEERN CC1=C(C#C[C@@H](C)O)C(C)(C)C[C@H](O)C1 ZINC000014587984 355868234 /nfs/dbraw/zinc/86/82/34/355868234.db2.gz PJYBCOAMCYWPHQ-GHMZBOCLSA-N 0 0 208.301 1.868 10 30 BDEERN C=CCC(CC=C)(C(=O)OC)C(=O)OC ZINC000020231294 356487863 /nfs/dbraw/zinc/48/78/63/356487863.db2.gz SZIREXDQZMDDJM-UHFFFAOYSA-N 0 0 212.245 1.471 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCc1ccon1 ZINC000088053372 356470086 /nfs/dbraw/zinc/47/00/86/356470086.db2.gz HZDNZLXUMNBEGW-KOLCDFICSA-N 0 0 205.261 1.847 10 30 BDEERN C=C(Br)CNc1ncncc1N ZINC000168191253 356552459 /nfs/dbraw/zinc/55/24/59/356552459.db2.gz FTGOHFACUKGYAY-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN C[C@@H]1CN(CC2(CC#N)CC2)C[C@@H](C)O1 ZINC000088259217 356646103 /nfs/dbraw/zinc/64/61/03/356646103.db2.gz UZVFLCLTJPBWTE-GHMZBOCLSA-N 0 0 208.305 1.789 10 30 BDEERN N#CCc1csc(-c2ccnnc2)n1 ZINC000675051297 538474148 /nfs/dbraw/zinc/47/41/48/538474148.db2.gz PGYXOTVXWHMKOU-UHFFFAOYSA-N 0 0 202.242 1.666 10 30 BDEERN C#C[C@]1(O)CCN(c2csc(C=O)c2)C1 ZINC000675064746 538491215 /nfs/dbraw/zinc/49/12/15/538491215.db2.gz RHCPEPJYXPEANA-NSHDSACASA-N 0 0 221.281 1.135 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CC[C@H]1OC ZINC000675076667 538511504 /nfs/dbraw/zinc/51/15/04/538511504.db2.gz QAABDKNNJXJUMX-GHMZBOCLSA-N 0 0 209.289 1.474 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@]2(C1)OC=CC2=O ZINC000675078767 538516297 /nfs/dbraw/zinc/51/62/97/538516297.db2.gz LDPNVMRVSPJBTN-LBPRGKRZSA-N 0 0 239.271 1.479 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]1(C)Cc1ccccc1 ZINC000084324840 538531845 /nfs/dbraw/zinc/53/18/45/538531845.db2.gz GYKBQIHYDPIGSR-AAEUAGOBSA-N 0 0 220.268 1.950 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CCCOCC2 ZINC000086182576 538550492 /nfs/dbraw/zinc/55/04/92/538550492.db2.gz WXIMFVQJMCBHAT-NEPJUHHUSA-N 0 0 228.288 1.524 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCO[C@H](C)C2 ZINC000086166117 538551802 /nfs/dbraw/zinc/55/18/02/538551802.db2.gz JRXVNKAHBZFJNP-JLLWLGSASA-N 0 0 228.288 1.666 10 30 BDEERN CCCCCC(=O)C(C#N)S(C)(=O)=O ZINC000088300611 538572157 /nfs/dbraw/zinc/57/21/57/538572157.db2.gz AIAYVDZKVLUWPB-SECBINFHSA-N 0 0 217.290 1.073 10 30 BDEERN COC[C@]1(C2CC2)O[C@@]1(C(=O)OC)C(C)C ZINC000087500663 538566640 /nfs/dbraw/zinc/56/66/40/538566640.db2.gz LKMRHSPJLVWKTR-VXGBXAGGSA-N 0 0 228.288 1.380 10 30 BDEERN CC[C@@]1(Cc2ccccc2)O[C@@H]1C(=O)OC ZINC000096968966 538617094 /nfs/dbraw/zinc/61/70/94/538617094.db2.gz JBZDQPQMRKNCQU-YPMHNXCESA-N 0 0 220.268 1.950 10 30 BDEERN C=C(C)CC(=O)[C@@H]1CCCCS1(=O)=O ZINC000169142656 357264495 /nfs/dbraw/zinc/26/44/95/357264495.db2.gz XWORRDFGCMAULU-JTQLQIEISA-N 0 0 216.302 1.489 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000188369239 357528967 /nfs/dbraw/zinc/52/89/67/357528967.db2.gz WBSOZJBNJOGPHP-UPJWGTAASA-N 0 0 235.327 1.864 10 30 BDEERN C[C@H](C#N)N1CCC([C@H]2CCCO2)CC1 ZINC000189130810 357606741 /nfs/dbraw/zinc/60/67/41/357606741.db2.gz KAZNDNKUHKISJD-ZYHUDNBSSA-N 0 0 208.305 1.789 10 30 BDEERN C=C(C)COCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000189438597 357641706 /nfs/dbraw/zinc/64/17/06/357641706.db2.gz WEWQNHGFLHALIO-VXGBXAGGSA-N 0 0 241.331 1.510 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@H]1C[C@@H]1CO1 ZINC000685948348 538890077 /nfs/dbraw/zinc/89/00/77/538890077.db2.gz JCQDCRLKRVMFPL-DTWKUNHWSA-N 0 0 213.277 1.785 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@H]1C[C@@H]1CO1 ZINC000685948350 538890195 /nfs/dbraw/zinc/89/01/95/538890195.db2.gz JCQDCRLKRVMFPL-RKDXNWHRSA-N 0 0 213.277 1.785 10 30 BDEERN CC(C)(C)OC(=O)C#CC1CCCOC1 ZINC000685952919 538895567 /nfs/dbraw/zinc/89/55/67/538895567.db2.gz GZTQWGVPTQQNAN-SNVBAGLBSA-N 0 0 210.273 1.758 10 30 BDEERN C=CCN(CCOC)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000191963518 357806987 /nfs/dbraw/zinc/80/69/87/357806987.db2.gz STVNFXVRDHYNPM-VXGBXAGGSA-N 0 0 241.331 1.463 10 30 BDEERN COC(=O)/C(=C\c1cccc2nonc21)C(C)=O ZINC000035636399 358009881 /nfs/dbraw/zinc/00/98/81/358009881.db2.gz HAKSGEWRUKTGEQ-TWGQIWQCSA-N 0 0 246.222 1.368 10 30 BDEERN CC1CC(C(=O)N[C@H]2CCC[C@H]2C#N)C1 ZINC000610653557 358044002 /nfs/dbraw/zinc/04/40/02/358044002.db2.gz LNGAVSPSTOJHIJ-YIYTYNFBSA-N 0 0 206.289 1.841 10 30 BDEERN C=C1C(=O)N(c2ccc(Cl)cc2)C[C@@H]1O ZINC000584613681 358277982 /nfs/dbraw/zinc/27/79/82/358277982.db2.gz YHPBPMCHNIYVRZ-JTQLQIEISA-N 0 0 223.659 1.604 10 30 BDEERN N#C[C@@H]1C[C@H]1C(=O)OCc1ccccc1 ZINC000584602440 358260168 /nfs/dbraw/zinc/26/01/68/358260168.db2.gz ZUNQADJXIOXQCV-WDEREUQCSA-N 0 0 201.225 1.889 10 30 BDEERN C#CC(CCP(=O)(OC)OC)(OC)OC ZINC000584602765 358260476 /nfs/dbraw/zinc/26/04/76/358260476.db2.gz VYCALJJEAUZZLW-UHFFFAOYSA-N 0 0 236.204 1.485 10 30 BDEERN C[C@@](O)(C#Cc1cccnc1)C1(C#N)CC1 ZINC000584603420 358261959 /nfs/dbraw/zinc/26/19/59/358261959.db2.gz VKCDIAUZNUOBPW-GFCCVEGCSA-N 0 0 212.252 1.488 10 30 BDEERN CO/N=C(\C)c1c(OC)cccc1[N+](=O)[O-] ZINC000584609336 358270439 /nfs/dbraw/zinc/27/04/39/358270439.db2.gz IXXJRNNCXRRREA-YRNVUSSQSA-N 0 0 224.216 1.974 10 30 BDEERN COc1ccccc1/C(C)=N/OC(C)=O ZINC000584609395 358270623 /nfs/dbraw/zinc/27/06/23/358270623.db2.gz KZWMOJWKQLYJNQ-XYOKQWHBSA-N 0 0 207.229 1.982 10 30 BDEERN COc1c(F)cc(F)cc1C#CCCO ZINC000584631149 358271766 /nfs/dbraw/zinc/27/17/66/358271766.db2.gz CXAKUZHNZFMDPI-UHFFFAOYSA-N 0 0 212.195 1.707 10 30 BDEERN C=CC[NH+](CC=C)[C@H](C(=O)[O-])C1=CCOCC1 ZINC000584625653 358294919 /nfs/dbraw/zinc/29/49/19/358294919.db2.gz OGNKNFGKGAVMTJ-LBPRGKRZSA-N 0 0 237.299 1.460 10 30 BDEERN COc1ccc(SC(=O)/C=C/CO)cc1 ZINC000584648082 358302843 /nfs/dbraw/zinc/30/28/43/358302843.db2.gz XNUBGDTWPAJKBX-NSCUHMNNSA-N 0 0 224.281 1.862 10 30 BDEERN C=C[C@@H](CCO)[C@H](O)CC#C[Si](C)(C)C ZINC000584657598 358309305 /nfs/dbraw/zinc/30/93/05/358309305.db2.gz RYZBTSMNTNVQKP-NWDGAFQWSA-N 0 0 226.392 1.803 10 30 BDEERN C=CC[C@@]12C[C@H](C)C(=O)N1CCOCC2 ZINC000584658617 358310527 /nfs/dbraw/zinc/31/05/27/358310527.db2.gz BRKHSKCDGHLAIG-CMPLNLGQSA-N 0 0 209.289 1.590 10 30 BDEERN COCCOc1c(F)c(N)c(C#N)cc1OC ZINC000584647175 358331944 /nfs/dbraw/zinc/33/19/44/358331944.db2.gz OVUGKIITKSTNIA-UHFFFAOYSA-N 0 0 240.234 1.313 10 30 BDEERN CCOC(=O)C1=C(NNc2ccccc2)COC1 ZINC000584632572 358315357 /nfs/dbraw/zinc/31/53/57/358315357.db2.gz PKYBYODIPCELKO-DHVNXZJSSA-N 0 0 248.282 1.664 10 30 BDEERN C[C@H](O)C/N=C/c1cc(Cl)ccc1O ZINC000584635582 358319699 /nfs/dbraw/zinc/31/96/99/358319699.db2.gz OVQCGFSCPZNMJJ-NYYVKIQXSA-N 0 0 213.664 1.845 10 30 BDEERN C[C@@H]1COCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000310069633 358442867 /nfs/dbraw/zinc/44/28/67/358442867.db2.gz YWGJOLICVXPYHS-NOOOWODRSA-N 0 0 236.315 1.467 10 30 BDEERN C[C@H](C#N)N1CCN(c2ccc(F)cn2)CC1 ZINC000112765840 358447538 /nfs/dbraw/zinc/44/75/38/358447538.db2.gz QWHMJWIGKBVFLU-SNVBAGLBSA-N 0 0 234.278 1.255 10 30 BDEERN C[C@H](S)C(=O)N1C[C@@H](C)S[C@H](C)C1 ZINC000300226083 358569635 /nfs/dbraw/zinc/56/96/35/358569635.db2.gz QTBIQTFLZDSGOD-PRJMDXOYSA-N 0 0 219.375 1.657 10 30 BDEERN CC1(C)C[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000300239167 358590704 /nfs/dbraw/zinc/59/07/04/358590704.db2.gz CTUYISZHLRLSBR-IVZWLZJFSA-N 0 0 206.289 1.841 10 30 BDEERN CC[N@@H+]1CCC[C@@H](NC(=O)[C@@](C)(C#N)CC)C1 ZINC000136209245 358868718 /nfs/dbraw/zinc/86/87/18/358868718.db2.gz PEGWPFAVVFNMAV-DGCLKSJQSA-N 0 0 237.347 1.527 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CCn2ccnc2C1 ZINC000136246134 358869530 /nfs/dbraw/zinc/86/95/30/358869530.db2.gz HDQHIOJCZUDUHU-GFCCVEGCSA-N 0 0 232.287 1.165 10 30 BDEERN C#C[C@@H](C)N(C)c1nnc(Br)s1 ZINC000306162526 358972805 /nfs/dbraw/zinc/97/28/05/358972805.db2.gz OIJFEZADKHIQBD-RXMQYKEDSA-N 0 0 246.133 1.759 10 30 BDEERN CC[C@H](S)C(=O)N[C@H]1CCCSC1 ZINC000306158898 358953240 /nfs/dbraw/zinc/95/32/40/358953240.db2.gz DSIZJOLPGUEVCX-YUMQZZPRSA-N 0 0 219.375 1.707 10 30 BDEERN C[C@H](C#N)CN1CC(F)(F)C(F)(F)C1 ZINC000306242731 359426304 /nfs/dbraw/zinc/42/63/04/359426304.db2.gz SOIBLXPUPCWYKR-ZCFIWIBFSA-N 0 0 210.174 1.732 10 30 BDEERN O=C(CS)NC1C[C@H]2CC[C@@H](C1)S2 ZINC000403566127 359514780 /nfs/dbraw/zinc/51/47/80/359514780.db2.gz MVHQINWNYDXGMM-IEESLHIDSA-N 0 0 217.359 1.459 10 30 BDEERN C[C@@H]1C[C@H](C)N(C(=O)C#CBr)C1 ZINC000306264133 359486051 /nfs/dbraw/zinc/48/60/51/359486051.db2.gz ZTSPITVPMMUHFJ-SFYZADRCSA-N 0 0 230.105 1.599 10 30 BDEERN N#C[C@H]1C=CN(Cc2ccccc2)C=C1C(N)=O ZINC000004934648 359654155 /nfs/dbraw/zinc/65/41/55/359654155.db2.gz VALJVTJKCVQXSM-GFCCVEGCSA-N 0 0 239.278 1.525 10 30 BDEERN C#C[C@H](C)Oc1cnc(Br)cn1 ZINC000306347877 359667546 /nfs/dbraw/zinc/66/75/46/359667546.db2.gz SMZDPVPSFGXBJQ-LURJTMIESA-N 0 0 227.061 1.640 10 30 BDEERN Cc1ccc(NC(=O)C#CBr)nc1 ZINC000306389741 359746115 /nfs/dbraw/zinc/74/61/15/359746115.db2.gz ZSBQAPHGADLWPU-UHFFFAOYSA-N 0 0 239.072 1.684 10 30 BDEERN C[C@H]1C[C@H](NC(=O)C#CBr)CCO1 ZINC000306418919 359826216 /nfs/dbraw/zinc/82/62/16/359826216.db2.gz VXKOTKGYKCHWRY-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN CC(C)(C#N)CCN1CCn2ccnc2C1 ZINC000087595584 359920270 /nfs/dbraw/zinc/92/02/70/359920270.db2.gz LLXZVVUMGWBHKI-UHFFFAOYSA-N 0 0 218.304 1.639 10 30 BDEERN O=C[C@@]1(C2CCCC2)CCS(=O)(=O)C1 ZINC000306459208 360056953 /nfs/dbraw/zinc/05/69/53/360056953.db2.gz DKVAAJYVKSBTNA-JTQLQIEISA-N 0 0 216.302 1.180 10 30 BDEERN C[C@@H](NC(=O)[C@H](C)S)[C@H]1CCCCO1 ZINC000306478169 360125139 /nfs/dbraw/zinc/12/51/39/360125139.db2.gz ZKWORQACVQMHFO-HRDYMLBCSA-N 0 0 217.334 1.379 10 30 BDEERN COC(=O)c1ccc(CN[C@H]2CCC[C@@H]2C#N)[nH]1 ZINC000093085576 360216152 /nfs/dbraw/zinc/21/61/52/360216152.db2.gz QJUVCHUETBIGSE-KOLCDFICSA-N 0 0 247.298 1.583 10 30 BDEERN COC(=O)c1ccc(CN[C@H]2CCC[C@H]2C#N)[nH]1 ZINC000093085581 360216208 /nfs/dbraw/zinc/21/62/08/360216208.db2.gz QJUVCHUETBIGSE-ONGXEEELSA-N 0 0 247.298 1.583 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1ccccc1O ZINC000093655725 360267563 /nfs/dbraw/zinc/26/75/63/360267563.db2.gz YCCYIWZFFXTDOT-NEPJUHHUSA-N 0 0 244.294 1.743 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000306522337 360362617 /nfs/dbraw/zinc/36/26/17/360362617.db2.gz LNYXENXRLMBFDO-BBBLOLIVSA-N 0 0 213.346 1.953 10 30 BDEERN C=C[C@@H](NC[C@@H]1C[C@@H](C)O[C@@H](C)C1)C(=O)OC ZINC000619704692 363722705 /nfs/dbraw/zinc/72/27/05/363722705.db2.gz XSTMMWBOMPBSOK-WRWGMCAJSA-N 0 0 241.331 1.507 10 30 BDEERN CC(C)(C=O)N1CCOCC12CCCC2 ZINC000306558548 360433287 /nfs/dbraw/zinc/43/32/87/360433287.db2.gz PMNCNUVCACMGOH-UHFFFAOYSA-N 0 0 211.305 1.609 10 30 BDEERN CC(C)[C@@H](S)C(=O)N[C@@H]1CS[C@H](C)C1 ZINC000306559654 360434000 /nfs/dbraw/zinc/43/40/00/360434000.db2.gz AOBMPCLMHUYPAJ-HRDYMLBCSA-N 0 0 233.402 1.951 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CS[C@H](C)C1 ZINC000306587186 360493275 /nfs/dbraw/zinc/49/32/75/360493275.db2.gz RZENNPAHQVFLIV-DSYKOEDSSA-N 0 0 205.348 1.315 10 30 BDEERN CC(C)=CC(=O)C[C@H]1CCS(=O)(=O)C1 ZINC000161082959 360511160 /nfs/dbraw/zinc/51/11/60/360511160.db2.gz BPATVMZYIUAAFO-SECBINFHSA-N 0 0 216.302 1.347 10 30 BDEERN CCOC(=O)Cc1c(O)cccc1C#N ZINC000238257045 360762852 /nfs/dbraw/zinc/76/28/52/360762852.db2.gz CDTKPESIDPQFPT-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN COc1cnc(OC(F)(F)F)c(C#N)c1 ZINC000238341748 360910001 /nfs/dbraw/zinc/91/00/01/360910001.db2.gz ZSRIRWJQVUWLCA-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN NC(=S)N/N=C\c1cccc(C(F)(F)F)c1 ZINC000033365490 181318290 /nfs/dbraw/zinc/31/82/90/181318290.db2.gz GDIMOASDCOFPTD-RZNTYIFUSA-N 0 0 247.245 1.873 10 30 BDEERN COc1ccc([N+](=O)[O-])c(N)c1CC#N ZINC000238359490 360931783 /nfs/dbraw/zinc/93/17/83/360931783.db2.gz WTCAZCPVUATNRK-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COc1ccnc(OC(F)(F)F)c1C#N ZINC000238385543 360988982 /nfs/dbraw/zinc/98/89/82/360988982.db2.gz NKERQVLWDHHWPR-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN NC(N)=NC(=O)c1cccc(C(F)(F)F)c1 ZINC000003929937 181322865 /nfs/dbraw/zinc/32/28/65/181322865.db2.gz FHYBHOAKKBMTAE-UHFFFAOYSA-N 0 0 231.177 1.119 10 30 BDEERN N#Cc1c(F)cncc1OC(F)(F)F ZINC000238585857 361158911 /nfs/dbraw/zinc/15/89/11/361158911.db2.gz INJQGMVGLLCQCN-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#CCc1ncc(O)cc1OC(F)(F)F ZINC000238661199 361173803 /nfs/dbraw/zinc/17/38/03/361173803.db2.gz WMPOZJASSMKBLL-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#CCc1c(O)cncc1OC(F)(F)F ZINC000238674675 361176435 /nfs/dbraw/zinc/17/64/35/361176435.db2.gz GUFIHMWEFQLKFK-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1cc(N)c(OC(F)(F)F)cn1 ZINC000238612492 361165702 /nfs/dbraw/zinc/16/57/02/361165702.db2.gz VYDRBTMZSCNHCL-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN C=CCN(CCO)c1nc(C(C)C)ns1 ZINC000158673001 361208391 /nfs/dbraw/zinc/20/83/91/361208391.db2.gz FZFQJOFFDIBUSQ-UHFFFAOYSA-N 0 0 227.333 1.646 10 30 BDEERN N#Cc1ccc(CO)c(OC(F)(F)F)n1 ZINC000238725375 361372099 /nfs/dbraw/zinc/37/20/99/361372099.db2.gz ULTNFLVYCRPBCX-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN Cc1nn(CC[C@@](C)(N)C#N)cc1Cl ZINC000070630492 361683904 /nfs/dbraw/zinc/68/39/04/361683904.db2.gz RSBDVQXBOGLMAU-SECBINFHSA-N 0 0 212.684 1.476 10 30 BDEERN N#Cc1nccc(Br)c1F ZINC000214884042 363873679 /nfs/dbraw/zinc/87/36/79/363873679.db2.gz FJPDMTFIUSFKPD-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]1(C)CC1CC1 ZINC000234580982 541311999 /nfs/dbraw/zinc/31/19/99/541311999.db2.gz CKFOVPLRZPAZRT-DTWKUNHWSA-N 0 0 204.653 1.684 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]1(CC)[C@@H]1CCOC1 ZINC000308786151 541326477 /nfs/dbraw/zinc/32/64/77/541326477.db2.gz GCLBWRKUBOMDJL-YWVKMMECSA-N 0 0 214.261 1.134 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@]12CCOC2 ZINC000211840449 541327209 /nfs/dbraw/zinc/32/72/09/541327209.db2.gz RKUXPPXITSRKLZ-QWRGUYRKSA-N 0 0 214.261 1.278 10 30 BDEERN N#C[C@@H](CO)Cc1ccc(Br)cn1 ZINC000161646609 370749769 /nfs/dbraw/zinc/74/97/69/370749769.db2.gz GDXZXCXEZVDVDW-ZETCQYMHSA-N 0 0 241.088 1.519 10 30 BDEERN C#CCN(Cc1nnnn1C(C)C)C1CCCC1 ZINC000155828875 364740850 /nfs/dbraw/zinc/74/08/50/364740850.db2.gz REYVXGPBQYKOMT-UHFFFAOYSA-N 0 0 247.346 1.632 10 30 BDEERN OC[C@H]1C[C@H](OCc2ccccc2)[C@@H]2O[C@@H]21 ZINC000038325635 368326657 /nfs/dbraw/zinc/32/66/57/368326657.db2.gz RBOCEZQFTSCTFT-XQHKEYJVSA-N 0 0 220.268 1.351 10 30 BDEERN O/N=C1\NCC[C@@H]1Cc1ccc(Cl)nc1 ZINC000048523313 368377458 /nfs/dbraw/zinc/37/74/58/368377458.db2.gz ISIQPBUUWZYTKI-MRVPVSSYSA-N 0 0 225.679 1.675 10 30 BDEERN CC(C)(COCCC#N)COCCC#N ZINC000038271842 368408327 /nfs/dbraw/zinc/40/83/27/368408327.db2.gz UDYXPRJAJANCCT-UHFFFAOYSA-N 0 0 210.277 1.873 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1cncs1 ZINC000259760819 370939318 /nfs/dbraw/zinc/93/93/18/370939318.db2.gz HIJHLIGEZSGLHB-BDAKNGLRSA-N 0 0 235.312 1.955 10 30 BDEERN CC(C)(C)OC(=O)N(CC/C(N)=N/O)C1CC1 ZINC000054138832 369058006 /nfs/dbraw/zinc/05/80/06/369058006.db2.gz ZSWLWUHEQXOQHZ-UHFFFAOYSA-N 0 0 243.307 1.522 10 30 BDEERN CCOC(=O)[C@H](C)N[C@H]1CCCC[C@H]1C#N ZINC000250673894 369572913 /nfs/dbraw/zinc/57/29/13/369572913.db2.gz OJEGXPJXPRYTAR-DCAQKATOSA-N 0 0 224.304 1.610 10 30 BDEERN CC(C)Cn1nc(-c2cnccn2)cc1C#N ZINC000409443797 369979478 /nfs/dbraw/zinc/97/94/78/369979478.db2.gz UJUBZJBKXMHLSO-UHFFFAOYSA-N 0 0 227.271 1.868 10 30 BDEERN C=CCOC(=O)Nc1ccc(C(=O)OC)cn1 ZINC000113032716 370373024 /nfs/dbraw/zinc/37/30/24/370373024.db2.gz HHXYOWONDKXSIH-UHFFFAOYSA-N 0 0 236.227 1.603 10 30 BDEERN Cc1cnc([C@@H](C)Nc2cc(C#N)ncn2)o1 ZINC000310412296 370343807 /nfs/dbraw/zinc/34/38/07/370343807.db2.gz MDJVYAAOHDBPQC-MRVPVSSYSA-N 0 0 229.243 1.818 10 30 BDEERN [NH3+][C@@H](CS)Cc1cccc(C(=O)[O-])c1 ZINC000013528300 181552775 /nfs/dbraw/zinc/55/27/75/181552775.db2.gz DVXKPHBACCWBAL-SECBINFHSA-N 0 0 211.286 1.184 10 30 BDEERN C#CC[C@@H](NN)c1ccc(Cl)s1 ZINC000126654624 371542826 /nfs/dbraw/zinc/54/28/26/371542826.db2.gz YNDJCHOJYCOAEH-ZCFIWIBFSA-N 0 0 200.694 1.929 10 30 BDEERN COC[C@@H](C)C(=O)NC1(C#N)CCSCC1 ZINC000162624386 371729514 /nfs/dbraw/zinc/72/95/14/371729514.db2.gz ZTTVZFYPANVZQI-SECBINFHSA-N 0 0 242.344 1.174 10 30 BDEERN C#CCn1ccc(C(=O)C(F)(F)F)c1 ZINC000132353085 371795888 /nfs/dbraw/zinc/79/58/88/371795888.db2.gz VYIAXZWSHDRXJH-UHFFFAOYSA-N 0 0 201.147 1.866 10 30 BDEERN C[C@H](CS)CN1C(=O)[C@H](C)[C@@H](C)C1=O ZINC000227296909 371826665 /nfs/dbraw/zinc/82/66/65/371826665.db2.gz NAMUFNVOJHBYGR-XLPZGREQSA-N 0 0 215.318 1.193 10 30 BDEERN C=C(C)[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000162776171 371847510 /nfs/dbraw/zinc/84/75/10/371847510.db2.gz TXHDLJXBSXHFQQ-NSHDSACASA-N 0 0 205.257 1.806 10 30 BDEERN CC(C)[C@H](CNC(=O)OC(C)(C)C)[C@@H](N)C#N ZINC000230952640 371979976 /nfs/dbraw/zinc/97/99/76/371979976.db2.gz VVKCPDBEJNICPM-UWVGGRQHSA-N 0 0 241.335 1.634 10 30 BDEERN C[C@H](O)C1CC[NH+](Cc2ccnc(C#N)c2)CC1 ZINC000228059738 371983490 /nfs/dbraw/zinc/98/34/90/371983490.db2.gz YTKQJRAUWJNTOJ-NSHDSACASA-N 0 0 245.326 1.546 10 30 BDEERN C#CCC(CC#C)Nc1nc(C)ns1 ZINC000306550772 372034284 /nfs/dbraw/zinc/03/42/84/372034284.db2.gz ZRLULYXBTCUYJB-UHFFFAOYSA-N 0 0 205.286 1.674 10 30 BDEERN O=C(C#CBr)NC[C@H]1CCSC1 ZINC000306573599 372038974 /nfs/dbraw/zinc/03/89/74/372038974.db2.gz QKTBSHFYCOEVPE-SSDOTTSWSA-N 0 0 248.145 1.212 10 30 BDEERN CSCc1cc(F)cc(/C(N)=N/O)c1 ZINC000163532407 372009547 /nfs/dbraw/zinc/00/95/47/372009547.db2.gz ICUDMWRVTYKQFY-UHFFFAOYSA-N 0 0 214.265 1.783 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000306779760 372067493 /nfs/dbraw/zinc/06/74/93/372067493.db2.gz YQWMVTBAZZOVFC-AXFHLTTASA-N 0 0 207.273 1.524 10 30 BDEERN CS[C@@H]1CCC[C@H]1NC(=O)[C@@H](C)C#N ZINC000231677956 372069991 /nfs/dbraw/zinc/06/99/91/372069991.db2.gz PKMYKNYLCPFBGK-DJLDLDEBSA-N 0 0 212.318 1.546 10 30 BDEERN C#C[C@@H](C)Nc1nc(Cl)nnc1Cl ZINC000229336591 372144441 /nfs/dbraw/zinc/14/44/41/372144441.db2.gz SQALCGMVTMYKIR-SCSAIBSYSA-N 0 0 217.059 1.612 10 30 BDEERN N#C[C@]1(c2ccncc2Cl)CCOC1 ZINC000307486923 372125681 /nfs/dbraw/zinc/12/56/81/372125681.db2.gz BKDDTMKSDIRSOB-SNVBAGLBSA-N 0 0 208.648 1.917 10 30 BDEERN C=C[C@H](NN)[C@@H]1SCCS[C@H]1C ZINC000229730676 372186589 /nfs/dbraw/zinc/18/65/89/372186589.db2.gz IDYQMFVCFGRGEC-BIIVOSGPSA-N 0 0 204.364 1.241 10 30 BDEERN C#C[C@H](NN)c1cc(Br)ccc1N ZINC000229783778 372194616 /nfs/dbraw/zinc/19/46/16/372194616.db2.gz IWQIISJEGCEBJP-VIFPVBQESA-N 0 0 240.104 1.169 10 30 BDEERN CC(C)(C)OC(=O)NOC(=O)C1CCOCC1 ZINC000039956995 373069998 /nfs/dbraw/zinc/06/99/98/373069998.db2.gz FNJGFVHMSQMXMW-UHFFFAOYSA-N 0 0 245.275 1.396 10 30 BDEERN O=C(NC1CCC1)c1sccc1C#CCCO ZINC000104295405 182108595 /nfs/dbraw/zinc/10/85/95/182108595.db2.gz JLWZBYQKZHJHNT-UHFFFAOYSA-N 0 0 249.335 1.764 10 30 BDEERN CS(=O)(=O)CC(=O)C1=CCCCC1 ZINC000069693206 373595700 /nfs/dbraw/zinc/59/57/00/373595700.db2.gz YYWXDIFHPIROBB-UHFFFAOYSA-N 0 0 202.275 1.101 10 30 BDEERN O=C(c1cccc(F)c1)N1CCC(=NO)CC1 ZINC000019428216 182671567 /nfs/dbraw/zinc/67/15/67/182671567.db2.gz CVAUNRIIBKOZPF-UHFFFAOYSA-N 0 0 236.246 1.892 10 30 BDEERN CCCCS(=O)(=O)N(CC#N)C1CCCC1 ZINC000057534787 168922884 /nfs/dbraw/zinc/92/28/84/168922884.db2.gz URAJAAAAWBSVLL-UHFFFAOYSA-N 0 0 244.360 1.884 10 30 BDEERN OCCC#Cc1ccc(OC[C@H]2CCOC2)cc1 ZINC000049689731 183041851 /nfs/dbraw/zinc/04/18/51/183041851.db2.gz ANDKLXDCDBZRHZ-AWEZNQCLSA-N 0 0 246.306 1.836 10 30 BDEERN OCCC#Cc1ccc(Cn2ccnc2)c(F)c1 ZINC000049619004 183042565 /nfs/dbraw/zinc/04/25/65/183042565.db2.gz DVHFKWPEOLIBKK-UHFFFAOYSA-N 0 0 244.269 1.804 10 30 BDEERN OCC#Cc1cccc(CSc2nc[nH]n2)c1 ZINC000049622648 183034146 /nfs/dbraw/zinc/03/41/46/183034146.db2.gz UGAAKDBZBBLTNJ-UHFFFAOYSA-N 0 0 245.307 1.441 10 30 BDEERN CCCN(CCC)c1cc(/C(N)=N/O)ccn1 ZINC000019435000 169152236 /nfs/dbraw/zinc/15/22/36/169152236.db2.gz BCXMLCGDZFMLHT-UHFFFAOYSA-N 0 0 236.319 1.803 10 30 BDEERN CCCNC(=O)CN(CCC#N)c1ccccc1 ZINC000019475944 169219737 /nfs/dbraw/zinc/21/97/37/169219737.db2.gz SJQOHVIIULBOTO-UHFFFAOYSA-N 0 0 245.326 1.933 10 30 BDEERN CCCNC(=O)[C@@H](C)Nc1cccc(C#N)c1 ZINC000020316171 169242725 /nfs/dbraw/zinc/24/27/25/169242725.db2.gz RDNBIHPTMDGVKR-SNVBAGLBSA-N 0 0 231.299 1.885 10 30 BDEERN CCCOCCC(=O)N(C)[C@@H](C)CC#N ZINC000063094526 169308523 /nfs/dbraw/zinc/30/85/23/169308523.db2.gz XEPWMQFYAMWFTJ-JTQLQIEISA-N 0 0 212.293 1.564 10 30 BDEERN CCC[C@@H](C#N)C(=O)NCc1cccnc1 ZINC000044813751 169342970 /nfs/dbraw/zinc/34/29/70/169342970.db2.gz CSQUCHKTNMGHBJ-NSHDSACASA-N 0 0 217.272 1.638 10 30 BDEERN C[C@H](C#N)N1CCC(N2CCCCC2=O)CC1 ZINC000182021704 134341737 /nfs/dbraw/zinc/34/17/37/134341737.db2.gz ZCZYNWSGKTYHOJ-LLVKDONJSA-N 0 0 235.331 1.375 10 30 BDEERN CCC[C@H](C#N)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000040222331 169465062 /nfs/dbraw/zinc/46/50/62/169465062.db2.gz VAGCUFUZSCWCPY-MXWKQRLJSA-N 0 0 232.283 1.630 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccc(O)cc1F ZINC000226427037 134365771 /nfs/dbraw/zinc/36/57/71/134365771.db2.gz BUNWEOOLTYRURE-ZCFIWIBFSA-N 0 0 208.192 1.173 10 30 BDEERN C#CC#CC[C@@H](O)[C@@H](O)CCCCCC=C ZINC000014722469 532981755 /nfs/dbraw/zinc/98/17/55/532981755.db2.gz WOVGAQBKTGZPTO-KGLIPLIRSA-N 0 0 220.312 1.871 10 30 endogenous,in-man BDEERN C=C(C)C[C@@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000185343617 134376773 /nfs/dbraw/zinc/37/67/73/134376773.db2.gz SEGFDNXOENDUMP-NEPJUHHUSA-N 0 0 240.347 1.036 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000116939918 383931246 /nfs/dbraw/zinc/93/12/46/383931246.db2.gz SAAGAGZSIIOBHN-DCAQKATOSA-N 0 0 226.320 1.818 10 30 BDEERN C[C@@H](NC(=O)C#CBr)[C@H]1CC1(C)C ZINC000307336240 384031611 /nfs/dbraw/zinc/03/16/11/384031611.db2.gz BUAHCIXHJPWEIQ-HTQZYQBOSA-N 0 0 244.132 1.893 10 30 BDEERN Cc1c(C#N)ccc(CC#N)c1[N+](=O)[O-] ZINC000575651291 384076074 /nfs/dbraw/zinc/07/60/74/384076074.db2.gz XXYWDWRTKWOTTJ-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN CN[C@@H](C#N)Cn1nc(C)c(Cl)c1C ZINC000050588005 384098936 /nfs/dbraw/zinc/09/89/36/384098936.db2.gz XACICNYKWGOLHT-QMMMGPOBSA-N 0 0 212.684 1.265 10 30 BDEERN C=C[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235540442 384268351 /nfs/dbraw/zinc/26/83/51/384268351.db2.gz HKHVHKNTXAXCAU-ZETCQYMHSA-N 0 0 218.216 1.848 10 30 BDEERN C[C@H]1C[C@H](O)CN(Cc2cc(F)ccc2C#N)C1 ZINC000335586960 384311673 /nfs/dbraw/zinc/31/16/73/384311673.db2.gz XQTOYOCHKDKCOL-HZMBPMFUSA-N 0 0 248.301 1.900 10 30 BDEERN CC(C)[C@H]1C[C@@H](Nc2nccc(C#N)n2)CCO1 ZINC000295104960 384314680 /nfs/dbraw/zinc/31/46/80/384314680.db2.gz URFHTYOVICHRJU-CMPLNLGQSA-N 0 0 246.314 1.964 10 30 BDEERN COC(=O)c1ccc(C)c(N/C=N/O)c1 ZINC000095922495 384409837 /nfs/dbraw/zinc/40/98/37/384409837.db2.gz TYCDJCLHULYLEI-UHFFFAOYSA-N 0 0 208.217 1.611 10 30 BDEERN C[C@H]1C[C@@](N)(C#N)CCN1C(=O)OC(C)(C)C ZINC000260760887 384390439 /nfs/dbraw/zinc/39/04/39/384390439.db2.gz NFTOGDOMEYGDLO-JOYOIKCWSA-N 0 0 239.319 1.627 10 30 BDEERN COc1c(CC#N)cc(C)cc1[N+](=O)[O-] ZINC000575673721 384470982 /nfs/dbraw/zinc/47/09/82/384470982.db2.gz MZCUZXVLTLBYEB-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN O/N=C\c1c(Cl)nc2sccn12 ZINC000100021896 384610881 /nfs/dbraw/zinc/61/08/81/384610881.db2.gz DXQFSANBUYDTFX-BAQGIRSFSA-N 0 0 201.638 1.857 10 30 BDEERN N#Cc1nccc(N2C[C@@H]3CCC[C@@H]32)n1 ZINC000565220404 384618946 /nfs/dbraw/zinc/61/89/46/384618946.db2.gz FFDQFYVNSWTFRI-IUCAKERBSA-N 0 0 200.245 1.337 10 30 BDEERN N#Cc1ccnc(NCC2CC(O)C2)c1 ZINC000084448807 384711114 /nfs/dbraw/zinc/71/11/14/384711114.db2.gz RPUUSCPUUAKDHC-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN CCN(CC#N)C[C@@](C)(O)c1ccccc1 ZINC000052098684 384718730 /nfs/dbraw/zinc/71/87/30/384718730.db2.gz FYEBERZRBSEEMK-CYBMUJFWSA-N 0 0 218.300 1.740 10 30 BDEERN CC[C@@H](C#N)NC(=O)C1(O)CCCCC1 ZINC000179245397 384743738 /nfs/dbraw/zinc/74/37/38/384743738.db2.gz GECCTINEGWVOPL-VIFPVBQESA-N 0 0 210.277 1.100 10 30 BDEERN COc1c(N)ccc(OC(F)F)c1CC#N ZINC000575717569 384883869 /nfs/dbraw/zinc/88/38/69/384883869.db2.gz SOOXWEVZYZJXPH-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CCOc1cc(CC#N)c(OC)cc1N ZINC000575718827 384886574 /nfs/dbraw/zinc/88/65/74/384886574.db2.gz ZRLMGAFASCZKED-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN CCOc1cc(N)c(OC)c(CC#N)c1 ZINC000575718439 384887455 /nfs/dbraw/zinc/88/74/55/384887455.db2.gz TZUNBDYXMSNWFH-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#Cc1cccc(N2CCC(O)CC2)c1 ZINC000084858480 384946958 /nfs/dbraw/zinc/94/69/58/384946958.db2.gz IZWTVCANJJBTRC-UHFFFAOYSA-N 0 0 202.257 1.519 10 30 BDEERN CCOS(=O)(=O)c1ccc(O)cc1 ZINC000032135069 385133967 /nfs/dbraw/zinc/13/39/67/385133967.db2.gz HFFODOYLXZKRHK-UHFFFAOYSA-N 0 0 202.231 1.117 10 30 in-vitro BDEERN N#Cc1nc(NCCCCO)ccc1[N+](=O)[O-] ZINC000236505908 385144761 /nfs/dbraw/zinc/14/47/61/385144761.db2.gz HVKFVXAMSVOEKI-UHFFFAOYSA-N 0 0 236.231 1.046 10 30 BDEERN Cc1noc([C@H]2CCN(CCC#N)C2)n1 ZINC000408047826 385174183 /nfs/dbraw/zinc/17/41/83/385174183.db2.gz SPOHDZJONUVYHT-VIFPVBQESA-N 0 0 206.249 1.081 10 30 BDEERN C=CCN(CCO)c1nc2ccccc2nc1C ZINC000157707985 385260998 /nfs/dbraw/zinc/26/09/98/385260998.db2.gz QSRGVRNXNNIWPT-UHFFFAOYSA-N 0 0 243.310 1.923 10 30 BDEERN CCOc1cc([N+](=O)[O-])c(C#N)cc1CC#N ZINC000575647401 385288734 /nfs/dbraw/zinc/28/87/34/385288734.db2.gz HNYGJCGVEPFWDU-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN COCC(C)(C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000407997564 385342817 /nfs/dbraw/zinc/34/28/17/385342817.db2.gz XCCGSTZVPZCDHD-UWVGGRQHSA-N 0 0 224.304 1.467 10 30 BDEERN CC[C@@H]1CCC[C@H](NS(=O)(=O)CCC#N)C1 ZINC000408457148 385347143 /nfs/dbraw/zinc/34/71/43/385347143.db2.gz ACVQZTDSGWTGSU-MNOVXSKESA-N 0 0 244.360 1.788 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@@H]1C#N)C1CC1 ZINC000147637515 385349896 /nfs/dbraw/zinc/34/98/96/385349896.db2.gz LNHQAHUBEUXTSP-JMJZKYOTSA-N 0 0 206.289 1.841 10 30 BDEERN C[C@H](N[C@H]1CCC[C@H]1C#N)c1nnnn1C1CC1 ZINC000408199300 385619014 /nfs/dbraw/zinc/61/90/14/385619014.db2.gz QXUBBQNXHCBHQX-QXEWZRGKSA-N 0 0 246.318 1.351 10 30 BDEERN C[C@@H]1CCCN(C(=O)CN[C@H]2CCC[C@@H]2C#N)C1 ZINC000408198160 385610204 /nfs/dbraw/zinc/61/02/04/385610204.db2.gz LSBRBVHWTNLKPY-UPJWGTAASA-N 0 0 249.358 1.527 10 30 BDEERN CCOP(=O)(COCC#N)OCC ZINC000205438251 385650361 /nfs/dbraw/zinc/65/03/61/385650361.db2.gz JKVVBLODOZKANX-UHFFFAOYSA-N 0 0 207.166 1.750 10 30 BDEERN COC(=O)c1c(C#N)c(OC)ccc1OC ZINC000260063108 385661480 /nfs/dbraw/zinc/66/14/80/385661480.db2.gz JZMRDPILSYPRIW-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN CSC[C@@H]1CCCN1S(=O)(=O)CCC#N ZINC000408458954 385724155 /nfs/dbraw/zinc/72/41/55/385724155.db2.gz HAAYRNWOVUSZJN-VIFPVBQESA-N 0 0 248.373 1.057 10 30 BDEERN O=C1C=CCO[C@H]1OCc1ccccc1 ZINC000038283661 385918175 /nfs/dbraw/zinc/91/81/75/385918175.db2.gz FGPOYAHTOOSZOU-LBPRGKRZSA-N 0 0 204.225 1.685 10 30 BDEERN C[C@H]1C[C@H](C)N(c2nccc(C#N)n2)C1 ZINC000231906214 385876633 /nfs/dbraw/zinc/87/66/33/385876633.db2.gz GZOJTAIFCXYPBJ-IUCAKERBSA-N 0 0 202.261 1.583 10 30 BDEERN CC[C@H]1CN(c2nccc(C#N)n2)CCS1 ZINC000231906146 385876836 /nfs/dbraw/zinc/87/68/36/385876836.db2.gz CSLYNUHOIBFQQT-JTQLQIEISA-N 0 0 234.328 1.680 10 30 BDEERN CCOC(=O)c1nc(C#N)c(N2CCCCC2)o1 ZINC000261175532 386012516 /nfs/dbraw/zinc/01/25/16/386012516.db2.gz CBSNLURZUAJXNL-UHFFFAOYSA-N 0 0 249.270 1.713 10 30 BDEERN COc1cccc(C=NN2CN=NC2=S)c1 ZINC000263627541 386310072 /nfs/dbraw/zinc/31/00/72/386310072.db2.gz KVCXWYWVQYTUOK-UHFFFAOYSA-N 0 0 234.284 1.458 10 30 BDEERN C#C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1OC ZINC000521399147 386427037 /nfs/dbraw/zinc/42/70/37/386427037.db2.gz BTOZKYFVHAHDEX-NXEZZACHSA-N 0 0 225.288 1.502 10 30 BDEERN C#CC[C@H](O)[C@H]1SCCS[C@@H]1C ZINC000228092691 386542630 /nfs/dbraw/zinc/54/26/30/386542630.db2.gz UEAULFLZUOZLTH-VGMNWLOBSA-N 0 0 202.344 1.608 10 30 BDEERN C=CCCOCCNC(=O)N[C@H]1C[C@H]1C ZINC000123616192 386555255 /nfs/dbraw/zinc/55/52/55/386555255.db2.gz ZPQGBOVCIHKRFE-ZJUUUORDSA-N 0 0 212.293 1.287 10 30 BDEERN N#Cc1cc2c(c(Br)c1)OCC2=O ZINC000307398674 386611776 /nfs/dbraw/zinc/61/17/76/386611776.db2.gz UOIICQQBKURUHO-UHFFFAOYSA-N 0 0 238.040 1.896 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1C#N ZINC000575344672 386710530 /nfs/dbraw/zinc/71/05/30/386710530.db2.gz FBXUHIRJKYHJTI-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)c1cc(OC)c(C#N)cc1OC ZINC000575344454 386691293 /nfs/dbraw/zinc/69/12/93/386691293.db2.gz VBBPKPZFGXPJGM-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN C#CCOc1ccc(OCC)c(C=O)c1 ZINC000005653805 386812649 /nfs/dbraw/zinc/81/26/49/386812649.db2.gz WHMCPWWKZKKUPM-UHFFFAOYSA-N 0 0 204.225 1.910 10 30 BDEERN CCc1c(C#N)cc(CC(=O)OC)cc1CO ZINC000575386254 386946662 /nfs/dbraw/zinc/94/66/62/386946662.db2.gz JDHRRETVLCDYAT-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN COC(=O)c1cc(O)c(C#N)cc1OC(F)F ZINC000575385949 386948075 /nfs/dbraw/zinc/94/80/75/386948075.db2.gz PJEFQWNXIVJISA-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1ccc(C#N)c(CC(=O)OC)c1[N+](=O)[O-] ZINC000575388987 386953413 /nfs/dbraw/zinc/95/34/13/386953413.db2.gz OWGGYJDXHRCPOW-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C=O)cc1F ZINC000575390027 386954657 /nfs/dbraw/zinc/95/46/57/386954657.db2.gz GNLDSLZRRDTBNV-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1ccc(F)c(CO)c1C#N ZINC000575390048 386955251 /nfs/dbraw/zinc/95/52/51/386955251.db2.gz OYHVOCSASNIDKS-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(F)cc(C#N)c1CO ZINC000575390076 386955357 /nfs/dbraw/zinc/95/53/57/386955357.db2.gz YFBJCIKSWXZFGX-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCc1c(C=O)ccc(CC(=O)OC)c1C#N ZINC000575387836 386956857 /nfs/dbraw/zinc/95/68/57/386956857.db2.gz XPWRDUICIJUGGN-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN COC(=O)Cc1c(C#N)cc(F)cc1[N+](=O)[O-] ZINC000575390499 386959754 /nfs/dbraw/zinc/95/97/54/386959754.db2.gz QIYZWLUGAXGXBO-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)c(CO)c1 ZINC000575391487 386960132 /nfs/dbraw/zinc/96/01/32/386960132.db2.gz YMVCGLBDUGAINB-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(F)c1C#N ZINC000575390566 386960491 /nfs/dbraw/zinc/96/04/91/386960491.db2.gz YOVUUAGKQPISTK-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(F)cc1C#N ZINC000575390507 386960702 /nfs/dbraw/zinc/96/07/02/386960702.db2.gz QVFSGWMJCDUSEC-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)Cc1c(C#N)ccc(C=O)c1OC ZINC000575392525 386961609 /nfs/dbraw/zinc/96/16/09/386961609.db2.gz MDFHGHWFUBQRQN-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(OC)c1C=O ZINC000575392481 386961649 /nfs/dbraw/zinc/96/16/49/386961649.db2.gz HQQRNLUBIDGUCK-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1c(C=O)cc(C#N)cc1OC ZINC000575392521 386961663 /nfs/dbraw/zinc/96/16/63/386961663.db2.gz LRDWFSSSPDVMDN-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1cc(C=O)c(OC)cc1C#N ZINC000575392758 386961852 /nfs/dbraw/zinc/96/18/52/386961852.db2.gz XTBZYJDQXYFNPI-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(C)cc1C#N ZINC000575392429 386966003 /nfs/dbraw/zinc/96/60/03/386966003.db2.gz AMUCKJZNTNVFMZ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)c1ccc([N+](=O)[O-])c(C#N)c1OC ZINC000575393697 386986195 /nfs/dbraw/zinc/98/61/95/386986195.db2.gz PTMPIOWHDBDRIC-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(OC)c1C#N ZINC000575393740 386992369 /nfs/dbraw/zinc/99/23/69/386992369.db2.gz UJZBAGTUQFUDRK-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1cc(C)c(C#N)cc1[N+](=O)[O-] ZINC000575394563 386995153 /nfs/dbraw/zinc/99/51/53/386995153.db2.gz JPAFSGLVXNBJHS-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1cc([N+](=O)[O-])c(C#N)cc1C ZINC000575394645 386998420 /nfs/dbraw/zinc/99/84/20/386998420.db2.gz QHQHRMUOWJSRIC-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCc1cc(C=O)c(CC(=O)OC)cc1C#N ZINC000575387571 386948884 /nfs/dbraw/zinc/94/88/84/386948884.db2.gz HPFRFAMMBGACRL-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1c(CO)ccc(CC(=O)OC)c1C#N ZINC000575386409 386949928 /nfs/dbraw/zinc/94/99/28/386949928.db2.gz SDMPVQVYDCHPGO-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN C[S@](=O)/N=C/c1ccc(O)cc1F ZINC000575458523 387027825 /nfs/dbraw/zinc/02/78/25/387027825.db2.gz ZFOXJIFXPPOKMQ-KADSFNECSA-N 0 0 201.222 1.244 10 30 BDEERN C[C@H]1CN(c2ccncc2C#N)CCS1 ZINC000399647032 387070147 /nfs/dbraw/zinc/07/01/47/387070147.db2.gz LTBDDHBDHQTSEP-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN C#C[C@@H](O)c1cc(N)ccc1Br ZINC000575470159 387110241 /nfs/dbraw/zinc/11/02/41/387110241.db2.gz CXUXCUHKNJQOHC-SECBINFHSA-N 0 0 226.073 1.698 10 30 BDEERN COc1cnc(C#C[C@@H](C)O)c2[nH]ccc21 ZINC000089213098 387150537 /nfs/dbraw/zinc/15/05/37/387150537.db2.gz KZBZRAYHPLPLAJ-MRVPVSSYSA-N 0 0 216.240 1.304 10 30 BDEERN C[C@@H](C#N)C(=O)c1c(Br)cnn1C ZINC000575481037 387170046 /nfs/dbraw/zinc/17/00/46/387170046.db2.gz CCAMQQLTYNNUSD-YFKPBYRVSA-N 0 0 242.076 1.525 10 30 BDEERN CCC/C=C/C=CC1=C(CO)C(=O)C[C@@H](O)C1 ZINC000514288085 387278113 /nfs/dbraw/zinc/27/81/13/387278113.db2.gz NNWBUNVAMQMMPW-ATGJPIOOSA-N 0 0 236.311 1.912 10 30 BDEERN C[NH2+]CC#Cc1ccc(Br)cn1 ZINC000575506325 387373418 /nfs/dbraw/zinc/37/34/18/387373418.db2.gz FFXQADYAYPMJMV-UHFFFAOYSA-N 0 0 225.089 1.415 10 30 BDEERN COc1cc(CC#N)c(C)c([N+](=O)[O-])c1 ZINC000575673336 387341064 /nfs/dbraw/zinc/34/10/64/387341064.db2.gz IVHYNXAMMVQQJM-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN CCOc1cc(N)cc(CC#N)c1OC ZINC000575718469 387425241 /nfs/dbraw/zinc/42/52/41/387425241.db2.gz UYJHDALGNXXBQG-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#Cc1cc(N)cc(N)c1Br ZINC000575719392 387425891 /nfs/dbraw/zinc/42/58/91/387425891.db2.gz BZSRFEGVKQOOKQ-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN CCc1ccc([N+](=O)[O-])c(CC#N)c1N ZINC000575718797 387428581 /nfs/dbraw/zinc/42/85/81/387428581.db2.gz PRYGFNYAEARFRM-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN N#CCc1cc(Cl)c(N)cc1[N+](=O)[O-] ZINC000575716781 387433767 /nfs/dbraw/zinc/43/37/67/387433767.db2.gz WKCPNIHSNOHYHT-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN COc1cc(N)c(CC#N)cc1OC(F)F ZINC000575716582 387433931 /nfs/dbraw/zinc/43/39/31/387433931.db2.gz FZEQFWIUKOAONV-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CCOc1cc(N)cc([N+](=O)[O-])c1CC#N ZINC000575717538 387436205 /nfs/dbraw/zinc/43/62/05/387436205.db2.gz IFVLCMDLMWDQTL-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN NC(=S)NN=C1CCC(F)(F)CC1 ZINC000575520210 387446719 /nfs/dbraw/zinc/44/67/19/387446719.db2.gz HSFXARLAMQDHAF-UHFFFAOYSA-N 0 0 207.249 1.385 10 30 BDEERN N#CCc1c(N)c(O)ccc1OC(F)F ZINC000575718088 387423231 /nfs/dbraw/zinc/42/32/31/387423231.db2.gz YPWIJBOLUOODNA-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN C#C[C@@H](C)Nc1cnn(C)c1Br ZINC000575529965 387542175 /nfs/dbraw/zinc/54/21/75/387542175.db2.gz AEPHDADSCQFBLT-ZCFIWIBFSA-N 0 0 228.093 1.616 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCOCC1)C1CC1 ZINC000044765695 387695861 /nfs/dbraw/zinc/69/58/61/387695861.db2.gz JBNMDNAYWDXIKK-SECBINFHSA-N 0 0 222.288 1.221 10 30 BDEERN C=CCNc1ccc(Br)nn1 ZINC000575560146 387701803 /nfs/dbraw/zinc/70/18/03/387701803.db2.gz SJFSFBFSWCNPTP-UHFFFAOYSA-N 0 0 214.066 1.259 10 30 BDEERN C#C[C@@H](N)c1ncsc1Br ZINC000575570884 387738944 /nfs/dbraw/zinc/73/89/44/387738944.db2.gz PJXOBFCBSHIGHR-SCSAIBSYSA-N 0 0 217.091 1.539 10 30 BDEERN N#CCc1cc(OC(F)F)c(C#N)cc1O ZINC000575640341 387838667 /nfs/dbraw/zinc/83/86/67/387838667.db2.gz NPZYGSNVQSFPTM-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN N#CCc1cc(O)cc(OC(F)F)c1C#N ZINC000575641490 387843749 /nfs/dbraw/zinc/84/37/49/387843749.db2.gz VREARXNHOMOKQE-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)on1 ZINC000061888328 387846661 /nfs/dbraw/zinc/84/66/61/387846661.db2.gz HPTVKMOGXRCCOZ-BDAKNGLRSA-N 0 0 219.244 1.405 10 30 BDEERN C=CCNC(=O)CN1C[C@@H](C)[C@@H]1c1ccccc1 ZINC000245421858 387945589 /nfs/dbraw/zinc/94/55/89/387945589.db2.gz IFMPHFPAEGZYQB-IUODEOHRSA-N 0 0 244.338 1.982 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000231318938 388009627 /nfs/dbraw/zinc/00/96/27/388009627.db2.gz OLOPRRXYQNPKED-ZYHUDNBSSA-N 0 0 246.314 1.620 10 30 BDEERN CC(C)(COS(C)(=O)=O)C(C)(F)F ZINC000521398992 256515123 /nfs/dbraw/zinc/51/51/23/256515123.db2.gz MUMRBBLRCRKMHM-UHFFFAOYSA-N 0 0 216.249 1.644 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CC[C@H](C)O1)C(C)(C)C ZINC000491750876 388317744 /nfs/dbraw/zinc/31/77/44/388317744.db2.gz VTAZNVKKFPIPOW-AXFHLTTASA-N 0 0 223.316 1.718 10 30 BDEERN CC/C=C/CNC(=O)C#CBr ZINC000306854259 388387769 /nfs/dbraw/zinc/38/77/69/388387769.db2.gz AMBUHXIPYHCRSI-ONEGZZNKSA-N 0 0 216.078 1.425 10 30 BDEERN N#Cc1ccc(N2CC[C@@H](CCO)C2)c(F)c1 ZINC000229350464 388391268 /nfs/dbraw/zinc/39/12/68/388391268.db2.gz UPICBWGXBUPFBT-JTQLQIEISA-N 0 0 234.274 1.906 10 30 BDEERN COC(=O)c1c(C#N)cc(O)cc1OC(F)F ZINC000575385668 388458194 /nfs/dbraw/zinc/45/81/94/388458194.db2.gz CHFYPBNCDAFVBO-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COCc1cc(COC)c(C#N)cc1N ZINC000521401645 388671080 /nfs/dbraw/zinc/67/10/80/388671080.db2.gz LHTKAAAGAXYKEB-UHFFFAOYSA-N 0 0 206.245 1.433 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(C#N)cc1 ZINC000075979324 388662842 /nfs/dbraw/zinc/66/28/42/388662842.db2.gz UBIJSVZYTVVRPR-SKDRFNHKSA-N 0 0 229.283 1.766 10 30 BDEERN CO[C@@]1(C(=O)Nc2cccc(C#N)c2)CCOC1 ZINC000276410338 388739280 /nfs/dbraw/zinc/73/92/80/388739280.db2.gz IMIGBJPGOOFEFV-ZDUSSCGKSA-N 0 0 246.266 1.302 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000251597609 388749474 /nfs/dbraw/zinc/74/94/74/388749474.db2.gz GAGQTYMHCIMHOQ-ZNSHCXBVSA-N 0 0 222.288 1.220 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000127415623 388722350 /nfs/dbraw/zinc/72/23/50/388722350.db2.gz QNADCUFNWWIIBB-WDEREUQCSA-N 0 0 227.304 1.263 10 30 BDEERN C=C(C)COCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000127415820 388723088 /nfs/dbraw/zinc/72/30/88/388723088.db2.gz QNADCUFNWWIIBB-MNOVXSKESA-N 0 0 227.304 1.263 10 30 BDEERN C[C@H]1[C@H](C)OC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575456608 388787982 /nfs/dbraw/zinc/78/79/82/388787982.db2.gz JVAFOHVUXMTYNU-AUTRQRHGSA-N 0 0 240.303 1.828 10 30 BDEERN C=C(Cl)CNc1nc(F)ncc1C ZINC000575472450 388850652 /nfs/dbraw/zinc/85/06/52/388850652.db2.gz RMGSGPZGHPZGIY-UHFFFAOYSA-N 0 0 201.632 1.510 10 30 BDEERN C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)[C@@H](C)O1 ZINC000575496364 388969485 /nfs/dbraw/zinc/96/94/85/388969485.db2.gz MERQJTMLJKSGCS-LNLATYFQSA-N 0 0 240.303 1.971 10 30 BDEERN CN[C@@H](C#N)CN1CCCc2ccccc21 ZINC000045307641 132354656 /nfs/dbraw/zinc/35/46/56/132354656.db2.gz CKCTUMZJTKJMMR-LBPRGKRZSA-N 0 0 215.300 1.551 10 30 BDEERN C#C[C@H](C)NC(=O)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000186077071 533295760 /nfs/dbraw/zinc/29/57/60/533295760.db2.gz TWBLMAODKSIDBC-OUJBWJOFSA-N 0 0 229.279 1.689 10 30 BDEERN CC[C@H]1CN(c2nccc(C#N)n2)C[C@@H](C)O1 ZINC000297239991 132221493 /nfs/dbraw/zinc/22/14/93/132221493.db2.gz UQOSNBTVNPAQPU-KOLCDFICSA-N 0 0 232.287 1.352 10 30 BDEERN C[C@H]1CN(c2ccnc(C#N)c2)CCS1 ZINC000135600232 132240618 /nfs/dbraw/zinc/24/06/18/132240618.db2.gz WKBHEZNRPGMDFD-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN C=CCN1c2ccc(N)cc2O[C@@H](C)C1=O ZINC000011568862 132243662 /nfs/dbraw/zinc/24/36/62/132243662.db2.gz DCFSWRRZJVZMGW-QMMMGPOBSA-N 0 0 218.256 1.569 10 30 BDEERN Cc1cc(N2CCC(=O)[C@H](C)C2)c(C#N)c(C)n1 ZINC000302488364 132263612 /nfs/dbraw/zinc/26/36/12/132263612.db2.gz YITOTLSAJMXSJJ-SECBINFHSA-N 0 0 243.310 1.985 10 30 BDEERN C[C@@H]1CCCN(c2cc(/C(N)=N/O)ccn2)C1 ZINC000019431663 132324801 /nfs/dbraw/zinc/32/48/01/132324801.db2.gz MVFYGJFPQFTADF-SECBINFHSA-N 0 0 234.303 1.412 10 30 BDEERN C[C@H]1CCCCN1c1cc(/C(N)=N/O)ccn1 ZINC000019509565 132325746 /nfs/dbraw/zinc/32/57/46/132325746.db2.gz ZPLMRFNAABJJID-VIFPVBQESA-N 0 0 234.303 1.555 10 30 BDEERN N#Cc1ccc(N2CCCC(=O)C2)cc1 ZINC000036448592 132342378 /nfs/dbraw/zinc/34/23/78/132342378.db2.gz CSLDUSMKHNUNFY-UHFFFAOYSA-N 0 0 200.241 1.728 10 30 BDEERN C[C@@H]1CCCCN1c1ncc(N)cc1C#N ZINC000037758775 132345268 /nfs/dbraw/zinc/34/52/68/132345268.db2.gz GYFQXNZLMPWKCL-SECBINFHSA-N 0 0 216.288 1.914 10 30 BDEERN CC1CCN(c2ncc(N)cc2C#N)CC1 ZINC000037758771 132345384 /nfs/dbraw/zinc/34/53/84/132345384.db2.gz HQONPEISSDLMMS-UHFFFAOYSA-N 0 0 216.288 1.772 10 30 BDEERN CC[C@@H]1CO[C@H](C)CN1c1ncc(N)cc1C#N ZINC000037759146 132345622 /nfs/dbraw/zinc/34/56/22/132345622.db2.gz CBQNOUSRGPEIOU-BXKDBHETSA-N 0 0 246.314 1.539 10 30 BDEERN CNC(=O)[C@H]1CCCCN1c1cc(C#N)ccn1 ZINC000042424979 132351750 /nfs/dbraw/zinc/35/17/50/132351750.db2.gz ZGYNTTXYFQCYIN-LLVKDONJSA-N 0 0 244.298 1.058 10 30 BDEERN C[C@@H]1CCN(c2cc(/C(N)=N/O)ccn2)[C@H](C)C1 ZINC000051732130 132361855 /nfs/dbraw/zinc/36/18/55/132361855.db2.gz ZRMXGAOMYVKVAV-NXEZZACHSA-N 0 0 248.330 1.801 10 30 BDEERN Cc1cccc(N2CCN(CC#N)CC2)n1 ZINC000070994953 132391387 /nfs/dbraw/zinc/39/13/87/132391387.db2.gz ZNXDOPLYAGBEMA-UHFFFAOYSA-N 0 0 216.288 1.036 10 30 BDEERN CC[C@H](C#N)N1CCN(c2ncc(C)cn2)CC1 ZINC000104062624 132434719 /nfs/dbraw/zinc/43/47/19/132434719.db2.gz BUBGTAJQXQRANY-GFCCVEGCSA-N 0 0 245.330 1.209 10 30 BDEERN Cn1ncc2c1ncnc2N[C@H]1CCC[C@H]1C#N ZINC000407974630 133455945 /nfs/dbraw/zinc/45/59/45/133455945.db2.gz GDHOYUQSJSFVJH-WPRPVWTQSA-N 0 0 242.286 1.467 10 30 BDEERN N#Cc1ccnc(N2CCC[C@@H](F)C2)n1 ZINC000408459679 133498769 /nfs/dbraw/zinc/49/87/69/133498769.db2.gz YQZDGWWJQVDOLQ-MRVPVSSYSA-N 0 0 206.224 1.287 10 30 BDEERN C=CC[C@H]1N(S(=O)(=O)NC)CCCC1(C)C ZINC000334354670 133624149 /nfs/dbraw/zinc/62/41/49/133624149.db2.gz AJAGVUQOQUJRNI-SNVBAGLBSA-N 0 0 246.376 1.517 10 30 BDEERN CCc1noc(C)c1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000335852803 133939160 /nfs/dbraw/zinc/93/91/60/133939160.db2.gz MYBOWIPDSKAZQW-ONGXEEELSA-N 0 0 247.298 1.968 10 30 BDEERN C#CCNC(=O)CNc1cccc(F)c1C(C)=O ZINC000302758954 134158286 /nfs/dbraw/zinc/15/82/86/134158286.db2.gz WTXMTMXVGJEWEZ-UHFFFAOYSA-N 0 0 248.257 1.190 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1CC1 ZINC000303496874 134159146 /nfs/dbraw/zinc/15/91/46/134159146.db2.gz KKTUERJYBJTUMP-WDEREUQCSA-N 0 0 242.344 1.398 10 30 BDEERN C=CCNC(=O)CN1CCCc2c(N)cccc21 ZINC000107853614 134159812 /nfs/dbraw/zinc/15/98/12/134159812.db2.gz QZKCTPINLIMAKI-UHFFFAOYSA-N 0 0 245.326 1.324 10 30 BDEERN CC[C@H](C#N)NC(=O)C[C@H]1CCCC[C@H]1O ZINC000355494321 134173399 /nfs/dbraw/zinc/17/33/99/134173399.db2.gz DXDXIKUURZAVQW-GMTAPVOTSA-N 0 0 224.304 1.346 10 30 BDEERN CC[C@H](C)NC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000359049179 134193660 /nfs/dbraw/zinc/19/36/60/134193660.db2.gz CWEAEMYDHXCVDV-LPEHRKFASA-N 0 0 209.293 1.776 10 30 BDEERN COC(=O)[C@@H]1CCCN([C@@H](C)CC#N)C1 ZINC000218044740 134251405 /nfs/dbraw/zinc/25/14/05/134251405.db2.gz TYPIWBMKZJKWBV-VHSXEESVSA-N 0 0 210.277 1.174 10 30 BDEERN C=CCOCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000173009727 134272375 /nfs/dbraw/zinc/27/23/75/134272375.db2.gz PWHMUYMNWUQWJL-VXGBXAGGSA-N 0 0 241.331 1.605 10 30 BDEERN C=CCCC(=O)N1CCCC[C@H]1c1nc[nH]n1 ZINC000179348988 134320446 /nfs/dbraw/zinc/32/04/46/134320446.db2.gz IYLONFBOWNADFY-JTQLQIEISA-N 0 0 234.303 1.825 10 30 BDEERN CCOC(=O)N1CCCN([C@H](C)C#N)CC1 ZINC000181647178 134338253 /nfs/dbraw/zinc/33/82/53/134338253.db2.gz MGMBXAHSYQVXOG-SNVBAGLBSA-N 0 0 225.292 1.063 10 30 BDEERN C[C@H](C#N)N1CCOC2(CCCCC2)C1 ZINC000181915901 134340397 /nfs/dbraw/zinc/34/03/97/134340397.db2.gz DQYIMLCGUCAOFC-LLVKDONJSA-N 0 0 208.305 1.934 10 30 BDEERN N#C[C@H]1CN(C[C@@H]2Cc3ccccc3O2)CCO1 ZINC000226159127 134359444 /nfs/dbraw/zinc/35/94/44/134359444.db2.gz NXPXEEYTWQFCMR-STQMWFEESA-N 0 0 244.294 1.214 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCC(=O)NC1CCCCC1 ZINC000408109244 134393957 /nfs/dbraw/zinc/39/39/57/134393957.db2.gz XOCDTGVDTFJTFV-AAEUAGOBSA-N 0 0 249.358 1.717 10 30 BDEERN CC#CCN1CCN(c2cccs2)C(=O)C1 ZINC000186119908 134405498 /nfs/dbraw/zinc/40/54/98/134405498.db2.gz HMYMMBJGTBZWAT-UHFFFAOYSA-N 0 0 234.324 1.420 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)Cc1ccc(OCC#N)cc1 ZINC000110698071 134505104 /nfs/dbraw/zinc/50/51/04/134505104.db2.gz VACBGCBHMPXGND-GXFFZTMASA-N 0 0 244.294 1.656 10 30 BDEERN C#CCN1CCO[C@H](c2ccc(C)o2)C1 ZINC000158601695 134742415 /nfs/dbraw/zinc/74/24/15/134742415.db2.gz PYZVMGTWYSXQAI-LBPRGKRZSA-N 0 0 205.257 1.595 10 30 BDEERN COC[C@@H](C)C(=O)N(CC#N)c1ccccc1 ZINC000171463652 134882498 /nfs/dbraw/zinc/88/24/98/134882498.db2.gz ZBDYCKYITAPECE-LLVKDONJSA-N 0 0 232.283 1.826 10 30 BDEERN C=CCCC[C@H](C)SC[C@H](O)CO ZINC000308251131 135022120 /nfs/dbraw/zinc/02/21/20/135022120.db2.gz HLNRBZYNUNCRPL-VHSXEESVSA-N 0 0 204.335 1.818 10 30 BDEERN CC[C@](C)(C#N)C(=O)NCCn1cc(C)cn1 ZINC000234085952 135037861 /nfs/dbraw/zinc/03/78/61/135037861.db2.gz HNVXGLNICUBCDE-GFCCVEGCSA-N 0 0 234.303 1.248 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000251993038 135082343 /nfs/dbraw/zinc/08/23/43/135082343.db2.gz WBSOZJBNJOGPHP-XQQFMLRXSA-N 0 0 235.327 1.864 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000252504077 135092268 /nfs/dbraw/zinc/09/22/68/135092268.db2.gz OZSHBQPIOBGGTN-HOSYDEDBSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000259847046 135145638 /nfs/dbraw/zinc/14/56/38/135145638.db2.gz MHXGLJWEBWVRBN-CMPLNLGQSA-N 0 0 246.314 1.378 10 30 BDEERN Cc1[nH]nc(C(=O)N[C@H]2CCC[C@H]2C#N)c1C ZINC000259969291 135146343 /nfs/dbraw/zinc/14/63/43/135146343.db2.gz SVXOFWCCKZUQMR-UWVGGRQHSA-N 0 0 232.287 1.449 10 30 BDEERN C=CCN(C)Cc1nnc(C(C)C)n1C ZINC000121191882 135222352 /nfs/dbraw/zinc/22/23/52/135222352.db2.gz TTYLAFJLFSMLQO-UHFFFAOYSA-N 0 0 208.309 1.556 10 30 BDEERN N/C(=N/O)[C@H]1CCCCN1Cc1ccncc1 ZINC000079812649 135362649 /nfs/dbraw/zinc/36/26/49/135362649.db2.gz IFQINKPDHYOHGH-LLVKDONJSA-N 0 0 234.303 1.183 10 30 BDEERN Cn1cc(Cl)c(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000335443744 135413694 /nfs/dbraw/zinc/41/36/94/135413694.db2.gz LDLFUHQAXSSHIZ-SCZZXKLOSA-N 0 0 238.722 1.855 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000259576058 397960428 /nfs/dbraw/zinc/96/04/28/397960428.db2.gz DYGFLRBKHQIBMP-WISYIIOYSA-N 0 0 238.331 1.808 10 30 BDEERN C#C[C@@H](C)Oc1nc(F)ncc1Cl ZINC000575595367 398007732 /nfs/dbraw/zinc/00/77/32/398007732.db2.gz FOUCCULZKNMFEF-RXMQYKEDSA-N 0 0 200.600 1.670 10 30 BDEERN Cn1nc(Br)cc1[C@H](O)CC#N ZINC000575596677 398011369 /nfs/dbraw/zinc/01/13/69/398011369.db2.gz ADSBSAALHBNNTK-ZCFIWIBFSA-N 0 0 230.065 1.130 10 30 BDEERN C#C[C@H](NN)c1occc1Br ZINC000575582658 397984735 /nfs/dbraw/zinc/98/47/35/397984735.db2.gz PLWRJDDOKOHIBB-LURJTMIESA-N 0 0 215.050 1.180 10 30 BDEERN C=C1/C(=C\CO)C=C[C@H]2OC(C)(C)O[C@H]12 ZINC000584659859 398083294 /nfs/dbraw/zinc/08/32/94/398083294.db2.gz YURNTCGJZVVJJT-GOLMWGNGSA-N 0 0 208.257 1.551 10 30 BDEERN COC(=O)c1occc1CN[C@H]1CCC[C@@H]1C#N ZINC000061892383 398108026 /nfs/dbraw/zinc/10/80/26/398108026.db2.gz BNYRHSMVRHSKMP-KOLCDFICSA-N 0 0 248.282 1.848 10 30 BDEERN COC(C)(C)CC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000230934826 398096938 /nfs/dbraw/zinc/09/69/38/398096938.db2.gz QPSSXIDNXJQRCU-ZJUUUORDSA-N 0 0 224.304 1.610 10 30 BDEERN CN(C)/C=C/C(=O)c1cn(C2CC2)cn1 ZINC000221531960 398119997 /nfs/dbraw/zinc/11/99/97/398119997.db2.gz OFVUIBHUBGMUPY-AATRIKPKSA-N 0 0 205.261 1.476 10 30 BDEERN C=C[C@H](C(=O)[O-])N(C)Cc1ccsc1 ZINC000301046914 487572434 /nfs/dbraw/zinc/57/24/34/487572434.db2.gz PAVHLUUWBDAKFO-SECBINFHSA-N 0 0 211.286 1.819 10 30 BDEERN C#CCNC(=O)CSc1ccc(C)cc1N ZINC000037193320 166174034 /nfs/dbraw/zinc/17/40/34/166174034.db2.gz DMHJDWQYZXYPBD-UHFFFAOYSA-N 0 0 234.324 1.419 10 30 BDEERN C#CCNC(=O)[C@H](C)Oc1cccc([C@H](C)O)c1 ZINC000035627577 166184561 /nfs/dbraw/zinc/18/45/61/166184561.db2.gz DKBWCLXDYFNJBO-QWRGUYRKSA-N 0 0 247.294 1.257 10 30 BDEERN C#CCN[C@@]1(C#N)CCCc2cc(OC)ccc21 ZINC000051963022 166190412 /nfs/dbraw/zinc/19/04/12/166190412.db2.gz YGQGBARHKMYVRH-OAHLLOKOSA-N 0 0 240.306 1.973 10 30 BDEERN C#CCN[C@](C)(C#N)Cc1ccccc1OC ZINC000051963142 166191870 /nfs/dbraw/zinc/19/18/70/166191870.db2.gz RPQGHRZPDXEDFO-AWEZNQCLSA-N 0 0 228.295 1.743 10 30 BDEERN C#CCN[C@](C)(C(=O)OC)c1ccc(C)c(C)c1 ZINC000051964390 166192412 /nfs/dbraw/zinc/19/24/12/166192412.db2.gz ZKRWADVNFCNTAY-HNNXBMFYSA-N 0 0 245.322 1.914 10 30 BDEERN C#C[C@H](C)NC(=O)OCc1ccccc1 ZINC000095774739 166216115 /nfs/dbraw/zinc/21/61/15/166216115.db2.gz PKTVPNRRPSWWMS-JTQLQIEISA-N 0 0 203.241 1.935 10 30 BDEERN C=CCN(CC=C)C(=O)COc1cccc(N)c1 ZINC000038054896 166327979 /nfs/dbraw/zinc/32/79/79/166327979.db2.gz XASLEUYCVXVRIS-UHFFFAOYSA-N 0 0 246.310 1.848 10 30 BDEERN C=CCN1C(=O)c2cccc(N)c2C1=O ZINC000048022790 166353052 /nfs/dbraw/zinc/35/30/52/166353052.db2.gz UEKCCDVIAPLEES-UHFFFAOYSA-N 0 0 202.213 1.051 10 30 BDEERN C=CCNC(=O)CNc1ccc(F)cc1 ZINC000032011927 166370489 /nfs/dbraw/zinc/37/04/89/166370489.db2.gz HOUQVGYSKFSRLY-UHFFFAOYSA-N 0 0 208.236 1.540 10 30 BDEERN C=CCNC(=O)COc1ccccc1C(=O)CC ZINC000019516489 166371884 /nfs/dbraw/zinc/37/18/84/166371884.db2.gz PDZXMQIXUMZWON-UHFFFAOYSA-N 0 0 247.294 1.960 10 30 BDEERN C=CCNC(=O)N1CCC[C@H]1Cn1ccnc1C ZINC000175506719 166377229 /nfs/dbraw/zinc/37/72/29/166377229.db2.gz KMRQEYIWODEAMC-LBPRGKRZSA-N 0 0 248.330 1.552 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1ccccc1COC ZINC000049508610 166388382 /nfs/dbraw/zinc/38/83/82/166388382.db2.gz JARMQHKXUXWZLG-NSHDSACASA-N 0 0 248.326 1.936 10 30 BDEERN C=CCNC(=O)c1ccc(N(C)C)c(N)c1 ZINC000040308692 166393849 /nfs/dbraw/zinc/39/38/49/166393849.db2.gz OTTHHHALPCUVTJ-UHFFFAOYSA-N 0 0 219.288 1.251 10 30 BDEERN C=CCNC(=S)N1N=N[C@@H]2C=CC=C[C@@H]21 ZINC000025721790 166395001 /nfs/dbraw/zinc/39/50/01/166395001.db2.gz MGQQLWVUDCGAHI-BDAKNGLRSA-N 0 0 220.301 1.593 10 30 BDEERN CC(C)CCCOc1ncccc1/C(N)=N/O ZINC000020516247 166818758 /nfs/dbraw/zinc/81/87/58/166818758.db2.gz CEBIJMAKJZSCSB-UHFFFAOYSA-N 0 0 237.303 1.991 10 30 BDEERN CC(C)CCOc1ncc(N)cc1C#N ZINC000037759290 166884400 /nfs/dbraw/zinc/88/44/00/166884400.db2.gz NWFGFIIDBVBSPA-UHFFFAOYSA-N 0 0 205.261 1.960 10 30 BDEERN CC(C)NC(=O)[C@@H](/C(N)=N/O)c1ccccc1 ZINC000061616896 167079589 /nfs/dbraw/zinc/07/95/89/167079589.db2.gz VLWZLNJEJGMBGV-SNVBAGLBSA-N 0 0 235.287 1.041 10 30 BDEERN CC(C)N[C@H](C#N)CCOc1ccc(CO)cc1 ZINC000062449413 167136460 /nfs/dbraw/zinc/13/64/60/167136460.db2.gz UPZJDUIEURBGLT-ZDUSSCGKSA-N 0 0 248.326 1.838 10 30 BDEERN CC(C)Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000134179303 167149597 /nfs/dbraw/zinc/14/95/97/167149597.db2.gz WYSBVBYWZTUPKJ-UHFFFAOYSA-N 0 0 206.205 1.682 10 30 BDEERN CC(C)Oc1cccc([C@H](C#N)NCCO)c1 ZINC000020176757 167307661 /nfs/dbraw/zinc/30/76/61/167307661.db2.gz KDLJUUKELLDYTK-ZDUSSCGKSA-N 0 0 234.299 1.620 10 30 BDEERN CC1(CCNc2ccc(C#N)nc2)OCCO1 ZINC000302140947 168021833 /nfs/dbraw/zinc/02/18/33/168021833.db2.gz DVEBFOBOCXDMOC-UHFFFAOYSA-N 0 0 233.271 1.518 10 30 BDEERN CC1=CC(=O)CC[C@@H]2[C@@](C)(O)CC[C@@]12O ZINC000096923231 168091052 /nfs/dbraw/zinc/09/10/52/168091052.db2.gz ZRAWYUAGCGVSLC-GRYCIOLGSA-N 0 0 210.273 1.188 10 30 BDEERN CC1=CC(=O)c2c(O)c(O)ccc2C1=O ZINC000013335077 168091997 /nfs/dbraw/zinc/09/19/97/168091997.db2.gz HWWWTOHAFWXPCB-UHFFFAOYSA-N 0 0 204.181 1.423 10 30 BDEERN CCNC(=O)[C@H](C)N[C@H]1CCCCC[C@@H]1C#N ZINC000054826639 170095613 /nfs/dbraw/zinc/09/56/13/170095613.db2.gz BBNINGZBASBYKP-TUAOUCFPSA-N 0 0 237.347 1.573 10 30 BDEERN CCN[C@H](C#N)CCOc1ccc2c(c1)OCO2 ZINC000062444033 170156361 /nfs/dbraw/zinc/15/63/61/170156361.db2.gz ZBBMPVMMZGLSPO-JTQLQIEISA-N 0 0 248.282 1.686 10 30 BDEERN CCOC(=O)/C(=C/c1cccnc1)C(C)=O ZINC000041232264 170179872 /nfs/dbraw/zinc/17/98/72/170179872.db2.gz WBDVKMSBTZRIJN-YRNVUSSQSA-N 0 0 219.240 1.617 10 30 BDEERN CCOC(=O)C(=O)[C@H](C#N)c1cccc(OC)c1 ZINC000041298806 170184236 /nfs/dbraw/zinc/18/42/36/170184236.db2.gz OOIHSXHFSJJWJV-LLVKDONJSA-N 0 0 247.250 1.435 10 30 BDEERN CCOC(=O)C(C(C)=O)=C1CCOCC1 ZINC000058823572 170185230 /nfs/dbraw/zinc/18/52/30/170185230.db2.gz ANOZENCIHDZCFT-UHFFFAOYSA-N 0 0 212.245 1.246 10 30 BDEERN CCOC(=O)N(C)Cc1ccccc1C#CCO ZINC000049589912 170237528 /nfs/dbraw/zinc/23/75/28/170237528.db2.gz WFUBEOSHOFFYKJ-UHFFFAOYSA-N 0 0 247.294 1.619 10 30 BDEERN CCOC(=O)NCc1cccc(C#CCO)c1 ZINC000049589783 170242733 /nfs/dbraw/zinc/24/27/33/170242733.db2.gz FTXUZSKNPCHMCS-UHFFFAOYSA-N 0 0 233.267 1.277 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1ccc([N+](=O)[O-])cc1 ZINC000074467732 170244706 /nfs/dbraw/zinc/24/47/06/170244706.db2.gz PMIHMBXZTOSETH-SNVBAGLBSA-N 0 0 248.238 1.840 10 30 BDEERN CCOC(=O)[C@@](C)(C#N)c1ccncc1 ZINC000075604583 170260690 /nfs/dbraw/zinc/26/06/90/170260690.db2.gz WGJUPVGWAYMVMN-NSHDSACASA-N 0 0 204.229 1.426 10 30 BDEERN CCOC(=O)[C@H](C)Nc1nnc(C)c(C)c1C#N ZINC000049375498 170269377 /nfs/dbraw/zinc/26/93/77/170269377.db2.gz FEPURKMXLLYSBQ-VIFPVBQESA-N 0 0 248.286 1.329 10 30 BDEERN CCOCCN(C)c1ccc(/C(N)=N/O)cc1 ZINC000061950523 170391095 /nfs/dbraw/zinc/39/10/95/170391095.db2.gz IQJJLLFTUIVHPC-UHFFFAOYSA-N 0 0 237.303 1.254 10 30 BDEERN CCOCCOCc1cccc(/C(N)=N/O)c1 ZINC000019506528 170420361 /nfs/dbraw/zinc/42/03/61/170420361.db2.gz KIBJFKXBZMPLFB-UHFFFAOYSA-N 0 0 238.287 1.334 10 30 BDEERN CCOc1ncnc(C(F)(F)F)c1C#N ZINC000039100330 170605163 /nfs/dbraw/zinc/60/51/63/170605163.db2.gz MNHOWAYFWRLJNE-UHFFFAOYSA-N 0 0 217.150 1.766 10 30 BDEERN CC[C@@H]1S/C(=N/N=C\c2ccco2)NC1=O ZINC000013122927 171153425 /nfs/dbraw/zinc/15/34/25/171153425.db2.gz KMOJYSLOIJOPQE-OITNDJBGSA-N 0 0 237.284 1.611 10 30 BDEERN CC[C@H](C#N)[S@@](=O)c1ccncc1N ZINC000050477852 171220235 /nfs/dbraw/zinc/22/02/35/171220235.db2.gz IQQLOSAXHBGAJG-UOWDBTKRSA-N 0 0 209.274 1.074 10 30 BDEERN CC[C@H](C#N)[S@](=O)c1ccncc1N ZINC000050477855 171220711 /nfs/dbraw/zinc/22/07/11/171220711.db2.gz IQQLOSAXHBGAJG-NXSYQRQQSA-N 0 0 209.274 1.074 10 30 BDEERN CC[C@H](C)CN(C)c1ccnc(/C(N)=N/O)c1 ZINC000061813640 171275995 /nfs/dbraw/zinc/27/59/95/171275995.db2.gz QMOSYGBRZXUGJL-VIFPVBQESA-N 0 0 236.319 1.658 10 30 BDEERN CC[C@H](C)NC(=O)CC[NH2+][C@H](C)CC#N ZINC000038014564 171322860 /nfs/dbraw/zinc/32/28/60/171322860.db2.gz NBXFTHJIXPRZLQ-VHSXEESVSA-N 0 0 211.309 1.183 10 30 BDEERN CC[C@H](CC#N)Sc1nnnn1C1CC1 ZINC000036679484 171419255 /nfs/dbraw/zinc/41/92/55/171419255.db2.gz SFMAKUSQZHSGNN-MRVPVSSYSA-N 0 0 223.305 1.792 10 30 BDEERN CCc1ccc([C@H]2CO[S@](=O)O2)nc1 ZINC000090415587 171845122 /nfs/dbraw/zinc/84/51/22/171845122.db2.gz RLUBECZRQNXWLE-YMTOWFKASA-N 0 0 213.258 1.311 10 30 BDEERN CCc1nc2ccccc2n1C[C@@](C)(N)C#N ZINC000062807898 172013956 /nfs/dbraw/zinc/01/39/56/172013956.db2.gz FYTBEVMBEZGHGQ-ZDUSSCGKSA-N 0 0 228.299 1.840 10 30 BDEERN CCc1nccn1Cc1ccccc1C#CC[NH3+] ZINC000049610280 172028322 /nfs/dbraw/zinc/02/83/22/172028322.db2.gz ZNNWGQDHUCIXEI-UHFFFAOYSA-N 0 0 239.322 1.804 10 30 BDEERN CCn1c2cc(C)ccc2cc(/C(N)=N/O)c1=O ZINC000049474312 172132150 /nfs/dbraw/zinc/13/21/50/172132150.db2.gz BZIRITYAMBZVPB-UHFFFAOYSA-N 0 0 245.282 1.424 10 30 BDEERN CCn1ccnc(N(C)[C@H](C)CC#N)c1=O ZINC000063096074 172210837 /nfs/dbraw/zinc/21/08/37/172210837.db2.gz KLSUVSYETVCFFP-SECBINFHSA-N 0 0 220.276 1.002 10 30 BDEERN CCn1ccnc1Cn1cc(C#N)cn1 ZINC000335569346 172226391 /nfs/dbraw/zinc/22/63/91/172226391.db2.gz WPIZXZZBUCIBIE-UHFFFAOYSA-N 0 0 201.233 1.019 10 30 BDEERN CCn1nccc1-c1nc(CC#N)no1 ZINC000073641365 172256478 /nfs/dbraw/zinc/25/64/78/172256478.db2.gz BYGQCWHYTQGQSU-UHFFFAOYSA-N 0 0 203.205 1.019 10 30 BDEERN CN(C(=O)CC#N)C(=O)Nc1ccccc1 ZINC000021987737 172300128 /nfs/dbraw/zinc/30/01/28/172300128.db2.gz XCDSTZPYNFMCGC-UHFFFAOYSA-N 0 0 217.228 1.591 10 30 BDEERN CN(C)/C=C/C(=O)c1cnc2ccccn12 ZINC000089157389 172350774 /nfs/dbraw/zinc/35/07/74/172350774.db2.gz PUMYPORBYBAZNV-SOFGYWHQSA-N 0 0 215.256 1.592 10 30 BDEERN CN(C)/C=C/C(=O)c1nc2ccccc2n1C ZINC000035245922 172350877 /nfs/dbraw/zinc/35/08/77/172350877.db2.gz LXRTULKVTBBTGO-CMDGGOBGSA-N 0 0 229.283 1.831 10 30 BDEERN CN(CCC#N)c1c(N)ccc(F)c1F ZINC000053163236 172667167 /nfs/dbraw/zinc/66/71/67/172667167.db2.gz JXCGQOOVHCLFLN-UHFFFAOYSA-N 0 0 211.215 1.897 10 30 BDEERN CN1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC000019934237 173092919 /nfs/dbraw/zinc/09/29/19/173092919.db2.gz YCACREOAIAQORF-ZDUSSCGKSA-N 0 0 233.290 1.638 10 30 BDEERN CN1CCN([C@H](C#N)c2ccccc2F)CC1 ZINC000019934203 173093789 /nfs/dbraw/zinc/09/37/89/173093789.db2.gz GCUGFUWIKQQPKI-CYBMUJFWSA-N 0 0 233.290 1.638 10 30 BDEERN CN1CCO[C@H](CNc2ccc(C#N)cc2F)C1 ZINC000108945461 173108907 /nfs/dbraw/zinc/10/89/07/173108907.db2.gz LVIURCAQWXHZBS-LLVKDONJSA-N 0 0 249.289 1.440 10 30 BDEERN CN1CC[C@@](C#N)(NC2CCCCC2)C1 ZINC000061991092 173136671 /nfs/dbraw/zinc/13/66/71/173136671.db2.gz UEVJQYNYJQVFCD-LBPRGKRZSA-N 0 0 207.321 1.507 10 30 BDEERN CN1CC[C@](C#N)(NCc2cccs2)C1 ZINC000061990933 173163502 /nfs/dbraw/zinc/16/35/02/173163502.db2.gz IRAWBEJYMZBLTJ-LLVKDONJSA-N 0 0 221.329 1.436 10 30 BDEERN CNC(=O)CCOc1ccc(C#N)cc1OC ZINC000051759492 173262397 /nfs/dbraw/zinc/26/23/97/173262397.db2.gz FKLNRRDXHULVTG-UHFFFAOYSA-N 0 0 234.255 1.082 10 30 BDEERN CNC(=S)N/N=C/c1ccccc1C ZINC000006217898 173316334 /nfs/dbraw/zinc/31/63/34/173316334.db2.gz UMNHNAFGHHBFPB-KPKJPENVSA-N 0 0 207.302 1.423 10 30 BDEERN CN[C@@H](C#N)COc1ccccc1OC ZINC000019666167 173411014 /nfs/dbraw/zinc/41/10/14/173411014.db2.gz KFRXCSPCEYULPF-VIFPVBQESA-N 0 0 206.245 1.186 10 30 BDEERN COC(=O)CCO/N=C/c1ccccc1 ZINC000026479190 173565445 /nfs/dbraw/zinc/56/54/45/173565445.db2.gz IIPPOORGQXRGOE-FMIVXFBMSA-N 0 0 207.229 1.600 10 30 BDEERN COC1=CC(=O)c2c(cc3n2CCC3)C1=O ZINC000013556163 174012622 /nfs/dbraw/zinc/01/26/22/174012622.db2.gz KEPINDIIGZTNKX-UHFFFAOYSA-N 0 0 217.224 1.344 10 30 BDEERN COCCCOc1ccc(C/C(N)=N/O)cc1 ZINC000037753869 174256793 /nfs/dbraw/zinc/25/67/93/174256793.db2.gz FHJUPHUPZUDDLV-UHFFFAOYSA-N 0 0 238.287 1.391 10 30 BDEERN COCCN(C)c1ccc(C#N)cc1N ZINC000042459174 174283818 /nfs/dbraw/zinc/28/38/18/174283818.db2.gz OINLKZGMLMFHLA-UHFFFAOYSA-N 0 0 205.261 1.223 10 30 BDEERN COCCNC1(C#N)C2CC3CC(C2)CC1C3 ZINC000055026596 174329927 /nfs/dbraw/zinc/32/99/27/174329927.db2.gz HGHOFBYQYUVNPP-UHFFFAOYSA-N 0 0 234.343 1.941 10 30 BDEERN COCCN[C@@H](C#N)c1ccc(OC)cc1 ZINC000020173474 174337159 /nfs/dbraw/zinc/33/71/59/174337159.db2.gz VLYGHSKCRDSNNK-LBPRGKRZSA-N 0 0 220.272 1.496 10 30 BDEERN COCCN[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175739 174339430 /nfs/dbraw/zinc/33/94/30/174339430.db2.gz BVFHQHBGWFKQHR-SNVBAGLBSA-N 0 0 234.255 1.216 10 30 BDEERN COCCOCOc1cccc([C@H]2CO2)c1 ZINC000065743234 174361625 /nfs/dbraw/zinc/36/16/25/174361625.db2.gz DWVBLFLPKWZQIB-GFCCVEGCSA-N 0 0 224.256 1.757 10 30 in-vitro BDEERN CO[C@@]1(C)C[C@@H](Nc2nccc(C#N)n2)C1(C)C ZINC000297423039 174795403 /nfs/dbraw/zinc/79/54/03/174795403.db2.gz HHPQRCYZQPRHAL-MFKMUULPSA-N 0 0 246.314 1.964 10 30 BDEERN COc1cc(OC)c(OC)cc1CC#N ZINC000075614062 175007397 /nfs/dbraw/zinc/00/73/97/175007397.db2.gz VVLKVOLUZLTUAF-UHFFFAOYSA-N 0 0 207.229 1.778 10 30 BDEERN COc1cc2c(cc1OC)CC(/C(N)=N\O)C2 ZINC000006017823 175024573 /nfs/dbraw/zinc/02/45/73/175024573.db2.gz SLGWCFWQWDZEBX-UHFFFAOYSA-N 0 0 236.271 1.165 10 30 BDEERN COc1ccc(/C=N/N(C)C)cc1OC ZINC000001604462 175049349 /nfs/dbraw/zinc/04/93/49/175049349.db2.gz JDGQVDMUYUTDLE-XYOKQWHBSA-N 0 0 208.261 1.599 10 30 BDEERN COc1ccc(CN[C@@H]2CCC[C@H]2C#N)cn1 ZINC000062070622 175110128 /nfs/dbraw/zinc/11/01/28/175110128.db2.gz QUPIYTZGYCQSKD-NWDGAFQWSA-N 0 0 231.299 1.872 10 30 BDEERN COc1ccc(CN[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000062070620 175110418 /nfs/dbraw/zinc/11/04/18/175110418.db2.gz QUPIYTZGYCQSKD-VXGBXAGGSA-N 0 0 231.299 1.872 10 30 BDEERN COc1ccc(NC(=O)CS)cc1OC ZINC000059241471 175142905 /nfs/dbraw/zinc/14/29/05/175142905.db2.gz FZZQBTHBTGNLBH-UHFFFAOYSA-N 0 0 227.285 1.572 10 30 BDEERN COc1ccc(OCC/C(N)=N/O)cc1 ZINC000019483210 175171783 /nfs/dbraw/zinc/17/17/83/175171783.db2.gz ZBVUBLODVGGYAQ-UHFFFAOYSA-N 0 0 210.233 1.211 10 30 BDEERN COc1ccccc1[C@H](C#N)NCCCO ZINC000019989618 175350744 /nfs/dbraw/zinc/35/07/44/175350744.db2.gz SDSZINIWLDXASN-NSHDSACASA-N 0 0 220.272 1.232 10 30 BDEERN COc1cnc(-n2cnc(C#N)n2)c2[nH]ccc21 ZINC000089213026 175380417 /nfs/dbraw/zinc/38/04/17/175380417.db2.gz CNLLWKSZAKVADK-UHFFFAOYSA-N 0 0 240.226 1.024 10 30 BDEERN C[C@@H](C#N)NC[C@H]1Cc2ccccc2O1 ZINC000043515090 175598442 /nfs/dbraw/zinc/59/84/42/175598442.db2.gz DRKQUBXITOLFHX-GXSJLCMTSA-N 0 0 202.257 1.492 10 30 BDEERN C[C@@H]1CCCN1C(=O)c1ccc(C#CCO)cc1 ZINC000037912537 176106889 /nfs/dbraw/zinc/10/68/89/176106889.db2.gz HBQVFNPJXNRRCI-GFCCVEGCSA-N 0 0 243.306 1.655 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@H](n2cnc(C#N)n2)C1 ZINC000061842188 176194880 /nfs/dbraw/zinc/19/48/80/176194880.db2.gz QFKGVJWYKJRCPL-KXUCPTDWSA-N 0 0 215.260 1.651 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000149782854 176478729 /nfs/dbraw/zinc/47/87/29/176478729.db2.gz PFSLVLZEQWOVGY-GXFFZTMASA-N 0 0 244.294 1.394 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ccc(C#N)nc1 ZINC000134558217 176481096 /nfs/dbraw/zinc/48/10/96/176481096.db2.gz DKWKENZQQVGGHY-GZMMTYOYSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@H](/C(N)=N/O)n1cc(-c2ccccc2)cn1 ZINC000054961475 176550831 /nfs/dbraw/zinc/55/08/31/176550831.db2.gz ZDUKGHGLTLOCQV-SECBINFHSA-N 0 0 230.271 1.858 10 30 BDEERN C[C@H](C#N)n1cc(Br)c(N)n1 ZINC000043515677 176555960 /nfs/dbraw/zinc/55/59/60/176555960.db2.gz NKIXAIMDBHMNQS-SCSAIBSYSA-N 0 0 215.054 1.312 10 30 BDEERN C[C@H](C1CC1)N(C)c1cc(/C(N)=N/O)ccn1 ZINC000036785491 176592521 /nfs/dbraw/zinc/59/25/21/176592521.db2.gz SANALYZJNCSWIE-MRVPVSSYSA-N 0 0 234.303 1.411 10 30 BDEERN C[C@H](CNc1ccc(F)c(C#N)c1)C(N)=O ZINC000051636599 176686378 /nfs/dbraw/zinc/68/63/78/176686378.db2.gz UVZQDGNTAPDGJZ-SSDOTTSWSA-N 0 0 221.235 1.231 10 30 BDEERN C[C@H](Oc1cccc2c1CC/C2=N\O)C(N)=O ZINC000062800350 177023968 /nfs/dbraw/zinc/02/39/68/177023968.db2.gz BGHWKKACYHANDB-PJRVXTDTSA-N 0 0 234.255 1.064 10 30 BDEERN C[C@@H]1CCC[C@H](C)C12NC(=O)N(CC#N)C2=O ZINC000019441706 177114220 /nfs/dbraw/zinc/11/42/20/177114220.db2.gz VOPPMNKFXOHTFE-USUYBEQLSA-N 0 0 235.287 1.257 10 30 BDEERN C[C@H]1C[C@H](OC/C(N)=N/O)CC(C)(C)C1 ZINC000034958312 177374416 /nfs/dbraw/zinc/37/44/16/177374416.db2.gz CSKOMXSHOCZZKQ-IUCAKERBSA-N 0 0 214.309 1.964 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cc(C#CCO)ccc1F ZINC000052299390 177384874 /nfs/dbraw/zinc/38/48/74/177384874.db2.gz NMSKTDSWRVAFNF-TVQRCGJNSA-N 0 0 247.269 1.308 10 30 BDEERN C[C@H]1[C@H](O)CCCN1C(=O)c1ccc(C#N)cc1 ZINC000295845838 177435634 /nfs/dbraw/zinc/43/56/34/177435634.db2.gz BHQXKEBWFCCGMQ-GXFFZTMASA-N 0 0 244.294 1.544 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C[C@@H]1CCCCO1 ZINC000228296059 323082190 /nfs/dbraw/zinc/08/21/90/323082190.db2.gz IIYRNZFBFXQHBG-SDDRHHMPSA-N 0 0 236.315 1.754 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@@H]3CCC[C@@H]32)C1 ZINC000532335197 323251989 /nfs/dbraw/zinc/25/19/89/323251989.db2.gz OYSZBNKEYCAXTP-ZRZGDYATSA-N 0 0 218.300 1.937 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)cn1 ZINC000130646605 325076401 /nfs/dbraw/zinc/07/64/01/325076401.db2.gz JCHMQLNTJMKXEY-AOOOYVTPSA-N 0 0 245.282 1.203 10 30 BDEERN CCN(CCC#N)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000130648427 325076535 /nfs/dbraw/zinc/07/65/35/325076535.db2.gz JKMQADYFZCXEIM-NXEZZACHSA-N 0 0 210.277 1.316 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@H]1CC[C@H](C)O1 ZINC000251737158 325680819 /nfs/dbraw/zinc/68/08/19/325680819.db2.gz JEEPWJYGMQICPV-KXUCPTDWSA-N 0 0 210.277 1.172 10 30 BDEERN Cc1cc(C)c(C#N)c(N[C@@H]2C[C@H]2CO)n1 ZINC000309918426 326174406 /nfs/dbraw/zinc/17/44/06/326174406.db2.gz QRCWSSBRAZFWLV-GXSJLCMTSA-N 0 0 217.272 1.363 10 30 BDEERN NC1=CC(=C2Nc3ccccc3O2)C(=O)C=C1 ZINC000100451969 487487353 /nfs/dbraw/zinc/48/73/53/487487353.db2.gz CPLICXDSQJECRZ-LCYFTJDESA-N 0 0 226.235 1.684 10 30 BDEERN CC/C(C#N)=N/OC(C)(C(C)=O)C(C)=O ZINC000584645659 488022911 /nfs/dbraw/zinc/02/29/11/488022911.db2.gz BBWSXYNEHPORGT-XFXZXTDPSA-N 0 0 210.233 1.229 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@H](C)C(F)(F)F ZINC000757134199 582510288 /nfs/dbraw/zinc/51/02/88/582510288.db2.gz LNBUAHNLJAKQDV-NTSWFWBYSA-N 0 0 226.267 1.976 10 30 BDEERN CN[C@@H](C#N)CSCc1occc1C ZINC000757165617 582547022 /nfs/dbraw/zinc/54/70/22/582547022.db2.gz MSJXXHVJHDLGKC-VIFPVBQESA-N 0 0 210.302 1.933 10 30 BDEERN C=CCNC(=O)[C@@H](C)N[C@H](C)c1ncc(C)o1 ZINC000230641675 517332068 /nfs/dbraw/zinc/33/20/68/517332068.db2.gz YJRXDZIXERMDGH-NXEZZACHSA-N 0 0 237.303 1.324 10 30 BDEERN C=CCn1c(=O)[nH]c2c(Cl)cccc2c1=O ZINC000229006132 519153011 /nfs/dbraw/zinc/15/30/11/519153011.db2.gz GKJACNLEUZAMBU-UHFFFAOYSA-N 0 0 236.658 1.529 10 30 BDEERN COC(=O)CC[C@H](C#N)c1cccc(C)n1 ZINC000057354497 523115657 /nfs/dbraw/zinc/11/56/57/523115657.db2.gz YDSGCIWXCZRNCF-SNVBAGLBSA-N 0 0 218.256 1.950 10 30 BDEERN COc1ccc([C@@H](C)NC(=O)CC#N)cc1OC ZINC000139462754 525131513 /nfs/dbraw/zinc/13/15/13/525131513.db2.gz GHTANLLDKMOSMF-SECBINFHSA-N 0 0 248.282 1.795 10 30 BDEERN O=CCCC[C@@H]1COCCC12OCCO2 ZINC000112933616 527140336 /nfs/dbraw/zinc/14/03/36/527140336.db2.gz JKFDTVNZZKMPBW-SNVBAGLBSA-N 0 0 214.261 1.135 10 30 BDEERN O=S1(=O)C[C@@H](S)[C@@H](Oc2ccccc2)C1 ZINC000334163265 527314997 /nfs/dbraw/zinc/31/49/97/527314997.db2.gz YFYFTRFFLLHQLO-VHSXEESVSA-N 0 0 244.337 1.161 10 30 BDEERN CCCCOC[C@H](O)CN(CC)C[C@@H](C)C#N ZINC000193243824 535316311 /nfs/dbraw/zinc/31/63/11/535316311.db2.gz OTVQQPPUFWUKNT-QWHCGFSZSA-N 0 0 242.363 1.646 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@@H]2CCC[C@H]21 ZINC000353268473 536184015 /nfs/dbraw/zinc/18/40/15/536184015.db2.gz RGOXZUCIQCFMRZ-HOSYDEDBSA-N 0 0 206.289 1.937 10 30 BDEERN COc1cccc(CC(=O)N[C@@H]2CNC(=O)C2)n1 ZINC000328742787 537097294 /nfs/dbraw/zinc/09/72/94/537097294.db2.gz JSIUGTALZDRLSA-VIFPVBQESA-N 0 0 249.270 1.318 10 30 BDEERN Cc1ncc(/C=C/C(=O)N[C@H](C)C#N)s1 ZINC000112279075 588789139 /nfs/dbraw/zinc/78/91/39/588789139.db2.gz AUBWMXWXQOXFLS-KGGZQZJCSA-N 0 0 221.285 1.493 10 30 BDEERN CN1CCc2cc(NCC#CCO)ccc21 ZINC000757133824 582510252 /nfs/dbraw/zinc/51/02/52/582510252.db2.gz VDICVTHEVUFLKP-UHFFFAOYSA-N 0 0 216.284 1.087 10 30 BDEERN O=S1(=O)OCC(C2CCCC2)CO1 ZINC000757193232 586436365 /nfs/dbraw/zinc/43/63/65/586436365.db2.gz TYERHJBTBHQZTL-UHFFFAOYSA-N 0 0 206.263 1.084 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(=O)c2ccccc2o1 ZINC000125575603 590171473 /nfs/dbraw/zinc/17/14/73/590171473.db2.gz XUONTNBHCKWKPO-MRVPVSSYSA-N 0 0 242.234 1.435 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccnc(Cl)c1 ZINC000125598935 590172268 /nfs/dbraw/zinc/17/22/68/590172268.db2.gz SIFRFJQABYGCGL-ZCFIWIBFSA-N 0 0 209.636 1.377 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cccc(O)c1O ZINC000126132727 590236518 /nfs/dbraw/zinc/23/65/18/590236518.db2.gz LBRLXTZCPHRJLH-PSASIEDQSA-N 0 0 246.266 1.520 10 30 BDEERN C#CCCCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000128183199 590918558 /nfs/dbraw/zinc/91/85/58/590918558.db2.gz NUNAQCVEHBIQKC-QWRGUYRKSA-N 0 0 209.289 1.474 10 30 BDEERN C[C@@H](O)c1ccn(Cc2ccc(C#N)cc2F)n1 ZINC000128933708 591189830 /nfs/dbraw/zinc/18/98/30/591189830.db2.gz MOZGTADMFVTTGV-SECBINFHSA-N 0 0 245.257 1.995 10 30 BDEERN CC(C)CN(CCC#N)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000129243216 591272388 /nfs/dbraw/zinc/27/23/88/591272388.db2.gz XQYPHKVENROWMM-RYUDHWBXSA-N 0 0 238.331 1.952 10 30 BDEERN C[C@H](O)c1ccn(Cc2ccc(F)cc2C#N)n1 ZINC000133765693 591855341 /nfs/dbraw/zinc/85/53/41/591855341.db2.gz YTNCELNQTPELNV-VIFPVBQESA-N 0 0 245.257 1.995 10 30 BDEERN C=CCN(CC=C)C(=O)Cn1ccc([C@H](C)O)n1 ZINC000133774685 591855889 /nfs/dbraw/zinc/85/58/89/591855889.db2.gz SNVHRMJSUCXJHC-NSHDSACASA-N 0 0 249.314 1.137 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@](C)(C#N)CC ZINC000300653773 592517298 /nfs/dbraw/zinc/51/72/98/592517298.db2.gz VPEYVDQJESJRKF-NHCYSSNCSA-N 0 0 224.304 1.610 10 30 BDEERN C#CCSCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300714535 592518050 /nfs/dbraw/zinc/51/80/50/592518050.db2.gz LOAMQFCKVCJYEN-JGPRNRPPSA-N 0 0 223.341 1.515 10 30 BDEERN Cc1nc(C#N)cc(N2CCC[C@@H](O)[C@@H]2C)n1 ZINC000308385547 631308116 /nfs/dbraw/zinc/30/81/16/631308116.db2.gz UFAYFKWFTFDKBD-GZMMTYOYSA-N 0 0 232.287 1.006 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1cccs1 ZINC000255357004 631322942 /nfs/dbraw/zinc/32/29/42/631322942.db2.gz VIZJPPCDLJALDM-PULIVWKDSA-N 0 0 206.270 1.790 10 30 BDEERN C#C[C@@H](C)NCc1csc(COC)n1 ZINC000308727642 631558059 /nfs/dbraw/zinc/55/80/59/631558059.db2.gz HKXUPEXDNRJWSY-MRVPVSSYSA-N 0 0 210.302 1.401 10 30 BDEERN C#C[C@@H](CC)Nc1cc[nH+]cc1C(=O)[O-] ZINC000229996412 633006544 /nfs/dbraw/zinc/00/65/44/633006544.db2.gz ADEWUEVGHYYCJV-QMMMGPOBSA-N 0 0 204.229 1.604 10 30 BDEERN C#CCCCC(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000191322854 636045401 /nfs/dbraw/zinc/04/54/01/636045401.db2.gz SIMLBMKUQLPXCC-GHMZBOCLSA-N 0 0 210.273 1.758 10 30 BDEERN Cc1cc(C#N)ccc1N1CCO[C@@H](CO)C1 ZINC000328417044 633764103 /nfs/dbraw/zinc/76/41/03/633764103.db2.gz XOSRZZAEJWJKLX-GFCCVEGCSA-N 0 0 232.283 1.064 10 30 BDEERN Cc1cc(C#N)ccc1NC[C@@H]1CN(C)CCO1 ZINC000310536583 634159386 /nfs/dbraw/zinc/15/93/86/634159386.db2.gz YVJPNVZTGLTTBY-CYBMUJFWSA-N 0 0 245.326 1.609 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc(Cl)c(C#N)n1 ZINC000336752889 635258924 /nfs/dbraw/zinc/25/89/24/635258924.db2.gz GQRPEWPKIDYERK-RNFRBKRXSA-N 0 0 225.679 1.210 10 30 BDEERN Cc1ccnc(N[C@@H](C)[C@H](C)O)c1C#N ZINC000336758824 635285106 /nfs/dbraw/zinc/28/51/06/635285106.db2.gz JZSAWNBWPUYTIM-IUCAKERBSA-N 0 0 205.261 1.443 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCCCC1)[C@H](C)O ZINC000346457787 637143953 /nfs/dbraw/zinc/14/39/53/637143953.db2.gz GOBBYCIVFQJUBJ-ZJUUUORDSA-N 0 0 224.304 1.346 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C(F)(F)C(F)F ZINC000226699344 640790191 /nfs/dbraw/zinc/79/01/91/640790191.db2.gz OYJFDNRQWKFTQK-NTSWFWBYSA-N 0 0 238.184 1.695 10 30 BDEERN CC[C@@](C)(CCO)Nc1ccnc(C#N)c1 ZINC000228610251 640885988 /nfs/dbraw/zinc/88/59/88/640885988.db2.gz AURWVJBPJRSDHJ-LBPRGKRZSA-N 0 0 219.288 1.916 10 30 BDEERN C=CCc1ccccc1OC(=O)[C@@H]1CNC(=O)C1 ZINC000171480543 640983525 /nfs/dbraw/zinc/98/35/25/640983525.db2.gz AMDUFMQFGQMAPB-NSHDSACASA-N 0 0 245.278 1.457 10 30 BDEERN C#C[C@H](OC(=O)[C@H]1CC[C@H](C)O1)C1CC1 ZINC000152403201 641568824 /nfs/dbraw/zinc/56/88/24/641568824.db2.gz JXOMRGZPJNZJJJ-INTQDDNPSA-N 0 0 208.257 1.509 10 30 BDEERN C=CCC[C@H](OC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000159613641 641689078 /nfs/dbraw/zinc/68/90/78/641689078.db2.gz JQFKEVKIZOYEIB-MNOVXSKESA-N 0 0 237.299 1.411 10 30 BDEERN C#CCCCCC(=O)NC[C@H](O)C(C)(C)C ZINC000324338181 641707365 /nfs/dbraw/zinc/70/73/65/641707365.db2.gz LYRDOHJACRHIAN-NSHDSACASA-N 0 0 225.332 1.703 10 30 BDEERN C=C(Br)CN1C[C@H](C)C[C@@H](O)C1 ZINC000307098465 642355042 /nfs/dbraw/zinc/35/50/42/642355042.db2.gz GXXKDIUQPTWWBL-VXNVDRBHSA-N 0 0 234.137 1.598 10 30 BDEERN C=CCCO[C@H](C)C(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000175229867 642662558 /nfs/dbraw/zinc/66/25/58/642662558.db2.gz CBPGXXVYXOEBHY-IJLUTSLNSA-N 0 0 242.315 1.936 10 30 BDEERN C[C@H](C#N)NC(=O)CCOc1ccc(C=O)cc1 ZINC000068308703 642760189 /nfs/dbraw/zinc/76/01/89/642760189.db2.gz IECZKWZPPKYHIT-SNVBAGLBSA-N 0 0 246.266 1.296 10 30 BDEERN CC[C@@H](C#N)C(=O)N[C@@H]1COc2ccccc21 ZINC000070530848 643034090 /nfs/dbraw/zinc/03/40/90/643034090.db2.gz BFLLNOXKXXSZNO-GXSJLCMTSA-N 0 0 230.267 1.786 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccc(O)cc1 ZINC000183498507 643136459 /nfs/dbraw/zinc/13/64/59/643136459.db2.gz XTWWQSMJWSGRFH-ILFKPUCNSA-N 0 0 216.240 1.434 10 30 BDEERN C#CCCCNS(=O)(=O)/C=C\c1ccccc1 ZINC000255013530 643237272 /nfs/dbraw/zinc/23/72/72/643237272.db2.gz UWJROOPVZAKKNK-BENRWUELSA-N 0 0 249.335 1.990 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000185285796 643288122 /nfs/dbraw/zinc/28/81/22/643288122.db2.gz FOVRLLROCBRENB-GHMZBOCLSA-N 0 0 223.316 1.720 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)N(CCC#N)C(C)C ZINC000234076570 643452169 /nfs/dbraw/zinc/45/21/69/643452169.db2.gz GHDISBBGFBETPR-NWDGAFQWSA-N 0 0 238.331 1.952 10 30 BDEERN COCCN(CCC#N)C(=O)OC(C)C ZINC000070845694 643465524 /nfs/dbraw/zinc/46/55/24/643465524.db2.gz FHLMZWSVIUSPSQ-UHFFFAOYSA-N 0 0 214.265 1.393 10 30 BDEERN C=CCC[C@H](C)OC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000089317721 644542970 /nfs/dbraw/zinc/54/29/70/644542970.db2.gz YYQCBTKNUWXMNK-LPEHRKFASA-N 0 0 226.272 1.693 10 30 BDEERN CC#CCOC(=O)[C@@H]1COCCN1CCCC ZINC000194201719 711776674 /nfs/dbraw/zinc/77/66/74/711776674.db2.gz SRBGFLUYGBDPID-LBPRGKRZSA-N 0 0 239.315 1.054 10 30 BDEERN CCn1cc(Cl)cc1C(=O)N[C@H](C)C#N ZINC000701261591 712019151 /nfs/dbraw/zinc/01/91/51/712019151.db2.gz JTGBRTKITDFHKV-SSDOTTSWSA-N 0 0 225.679 1.803 10 30 BDEERN Cc1nc(C#N)cc(N[C@H]2CCCC[C@H]2CO)n1 ZINC000308281803 711520260 /nfs/dbraw/zinc/52/02/60/711520260.db2.gz YCNJIOMWGZZTEI-JQWIXIFHSA-N 0 0 246.314 1.620 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700637833 712003876 /nfs/dbraw/zinc/00/38/76/712003876.db2.gz IMHNJOHYWHRAIA-MFKMUULPSA-N 0 0 244.294 1.404 10 30 BDEERN COCC1CC(Nc2cc(C#N)cnn2)C1 ZINC000713926455 712473299 /nfs/dbraw/zinc/47/32/99/712473299.db2.gz GPFAIQHCWLKUQR-UHFFFAOYSA-N 0 0 218.260 1.185 10 30 BDEERN C#CC[C@H](COC)NC(=O)C1CC(C)C1 ZINC000716812692 712576047 /nfs/dbraw/zinc/57/60/47/712576047.db2.gz VAVWDGBYMVBOER-VQXHTEKXSA-N 0 0 209.289 1.187 10 30 BDEERN N#C[C@H]1CCC[C@H]1NS(=O)(=O)C1CCC1 ZINC000717743827 712668789 /nfs/dbraw/zinc/66/87/89/712668789.db2.gz HCKVGWPUDSBYMF-PSASIEDQSA-N 0 0 228.317 1.151 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCCC1)c1cn(C)nn1 ZINC000720520983 712848881 /nfs/dbraw/zinc/84/88/81/712848881.db2.gz GETYEGQAMMONRR-SECBINFHSA-N 0 0 247.302 1.076 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H](C)c2cn(C)nn2)n1 ZINC000720601576 712857524 /nfs/dbraw/zinc/85/75/24/712857524.db2.gz HSBHACGOHMUOBZ-VIFPVBQESA-N 0 0 242.286 1.563 10 30 BDEERN C[C@@H](CC(C)(C)C#N)N[C@@H](C)c1cn(C)nn1 ZINC000720610480 712858423 /nfs/dbraw/zinc/85/84/23/712858423.db2.gz GEYHMVQEIUSHDW-UWVGGRQHSA-N 0 0 235.335 1.794 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000695712956 968959424 /nfs/dbraw/zinc/95/94/24/968959424.db2.gz YNGSGYFULGAVPB-QWRGUYRKSA-N 0 0 224.304 1.865 10 30 BDEERN C#C[C@@H](CC)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000701775707 977038809 /nfs/dbraw/zinc/03/88/09/977038809.db2.gz QCGOLDXRLJADAR-VIFPVBQESA-N 0 0 223.297 1.948 10 30 BDEERN C=C(CC)C[NH2+][C@](CC)(COC)C(=O)[O-] ZINC000328403987 971469873 /nfs/dbraw/zinc/46/98/73/971469873.db2.gz FHBJBVBPLRGETP-LLVKDONJSA-N 0 0 215.293 1.422 10 30 BDEERN COC[C@]1(C(=O)[O-])CC[N@H+](CCCCC#N)C1 ZINC000384095924 951264293 /nfs/dbraw/zinc/26/42/93/951264293.db2.gz VZEALANEUXTNDP-LBPRGKRZSA-N 0 0 240.303 1.103 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCCC#N ZINC000396987515 951494419 /nfs/dbraw/zinc/49/44/19/951494419.db2.gz SEWRFMSZXLHKQB-ZJUUUORDSA-N 0 0 210.277 1.475 10 30 BDEERN C=CCOCC[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000399074950 951632288 /nfs/dbraw/zinc/63/22/88/951632288.db2.gz MKNUSVHNXDVOJW-MNOVXSKESA-N 0 0 227.304 1.232 10 30 BDEERN C=CC(C)(C)C[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000384925437 971967264 /nfs/dbraw/zinc/96/72/64/971967264.db2.gz GDWMNKUZRJTOTK-UHFFFAOYSA-N 0 0 224.260 1.675 10 30 BDEERN C[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CCOCCC#N ZINC000385303303 971994415 /nfs/dbraw/zinc/99/44/15/971994415.db2.gz LBSZNFARZYJCSG-GHMZBOCLSA-N 0 0 240.303 1.102 10 30 BDEERN C=CCOCC[N@@H+](CC)C(C)(C)C(=O)[O-] ZINC000385823737 972016831 /nfs/dbraw/zinc/01/68/31/972016831.db2.gz NILZDTMGIBPORE-UHFFFAOYSA-N 0 0 215.293 1.374 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CC1(C#N)CC1 ZINC000691567365 954685495 /nfs/dbraw/zinc/68/54/95/954685495.db2.gz USOXWMMHZFLREV-VHSXEESVSA-N 0 0 222.288 1.475 10 30 BDEERN CC[N@H+](C[C@@H](C)C#N)[C@H](CC(C)C)C(=O)[O-] ZINC000695085402 954804543 /nfs/dbraw/zinc/80/45/43/954804543.db2.gz ZIPHSBCKHOBLQY-WDEREUQCSA-N 0 0 226.320 1.967 10 30 BDEERN C[C@@H]1C[N@H+](CC2(C#N)CC2)CC[C@H]1C(=O)[O-] ZINC000709440481 955009365 /nfs/dbraw/zinc/00/93/65/955009365.db2.gz WWQPWJGYQHZRAC-NXEZZACHSA-N 0 0 222.288 1.333 10 30 BDEERN C#CC[C@@H](COC)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000716845994 955136970 /nfs/dbraw/zinc/13/69/70/955136970.db2.gz JGTQSUGPBDNJJU-ZDUSSCGKSA-N 0 0 247.294 1.513 10 30 BDEERN CC[C@H](C(=O)[O-])[N@H+](C)Cc1cncc(C#N)c1 ZINC000721583332 955188895 /nfs/dbraw/zinc/18/88/95/955188895.db2.gz DQHLVPWAWYRQEE-LLVKDONJSA-N 0 0 233.271 1.248 10 30 BDEERN C=C[C@@H]([NH2+]C1CCC(F)(F)CC1)C(=O)[O-] ZINC000390424198 972284112 /nfs/dbraw/zinc/28/41/12/972284112.db2.gz RFRYOOJWRQBJNX-MRVPVSSYSA-N 0 0 219.231 1.793 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000320457532 970665954 /nfs/dbraw/zinc/66/59/54/970665954.db2.gz KUAIMPVGEHXLCA-JTQLQIEISA-N 0 0 239.271 1.395 10 30 BDEERN C#CCCCCC[N@H+]1CC[C@@](C)(C(=O)[O-])C1 ZINC000686685832 976116701 /nfs/dbraw/zinc/11/67/01/976116701.db2.gz QOODAOYNPYOJCI-CYBMUJFWSA-N 0 0 223.316 1.977 10 30 BDEERN C=C[C@H]([NH2+]C[C@]1(C)CC1(F)F)C(=O)[O-] ZINC000689342883 976251568 /nfs/dbraw/zinc/25/15/68/976251568.db2.gz AVWGKAXYWYPNMF-XPUUQOCRSA-N 0 0 205.204 1.261 10 30 BDEERN C#CC1CC[NH+](Cc2ccoc2C(=O)[O-])CC1 ZINC000692349826 976426800 /nfs/dbraw/zinc/42/68/00/976426800.db2.gz LSUCTHALVPHEDC-UHFFFAOYSA-N 0 0 233.267 1.823 10 30 BDEERN C=C[C@H]([NH2+]C[C@]12C[C@H]1CCCC2)C(=O)[O-] ZINC000693607905 976647432 /nfs/dbraw/zinc/64/74/32/976647432.db2.gz BASVTBUGCKEBMK-SCVCMEIPSA-N 0 0 209.289 1.796 10 30 BDEERN CC(C)C[C@H](C(=O)[O-])[N@H+](C)C[C@H](C)C#N ZINC000695115941 976778820 /nfs/dbraw/zinc/77/88/20/976778820.db2.gz BZTZTPXHVGMRMT-NXEZZACHSA-N 0 0 212.293 1.577 10 30 BDEERN CC(C)C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H](C)C#N ZINC000695115945 976779153 /nfs/dbraw/zinc/77/91/53/976779153.db2.gz BZTZTPXHVGMRMT-UWVGGRQHSA-N 0 0 212.293 1.577 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701569337 977025363 /nfs/dbraw/zinc/02/53/63/977025363.db2.gz SOBMTJPSUBTRSS-GVXVVHGQSA-N 0 0 236.315 1.865 10 30 BDEERN C=C[C@H]([NH2+]CCC1(F)CCC1)C(=O)[O-] ZINC000702433242 977084292 /nfs/dbraw/zinc/08/42/92/977084292.db2.gz VTVGLKQDOWEDKN-QMMMGPOBSA-N 0 0 201.241 1.498 10 30 BDEERN C=C(CC)C[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715628863 977776000 /nfs/dbraw/zinc/77/60/00/977776000.db2.gz UQGRCBSHJFEOLL-YUMQZZPRSA-N 0 0 219.231 1.508 10 30 BDEERN C=C[C@H]([NH2+]CC[C@H]1CCC2(CCC2)O1)C(=O)[O-] ZINC000716980812 977869494 /nfs/dbraw/zinc/86/94/94/977869494.db2.gz ROPLERMPAOKTLR-MNOVXSKESA-N 0 0 239.315 1.707 10 30 BDEERN C=CCC1(O)CC[NH+]([C@@H](C=C)C(=O)[O-])CC1 ZINC000717244924 977884243 /nfs/dbraw/zinc/88/42/43/977884243.db2.gz JGNYQEAJNOJHOW-JTQLQIEISA-N 0 0 225.288 1.029 10 30 BDEERN C[N@H+](CCCCC(=O)[O-])CC(C)(C)C#N ZINC000719387442 978001182 /nfs/dbraw/zinc/00/11/82/978001182.db2.gz FNFJFKQNHQTPQQ-UHFFFAOYSA-N 0 0 212.293 1.723 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722604458 978147325 /nfs/dbraw/zinc/14/73/25/978147325.db2.gz RMWWMZSPTUPKPU-GMTAPVOTSA-N 0 0 224.304 1.721 10 30 BDEERN CC(C)(C)OC(=O)C#CC1CCOCC1 ZINC000685953656 538898713 /nfs/dbraw/zinc/89/87/13/538898713.db2.gz OCMTZDJUJAVPNA-UHFFFAOYSA-N 0 0 210.273 1.758 10 30 BDEERN CN(CC(=O)CC[C@H]1CO1)C(=O)OC(C)(C)C ZINC000685959667 538906671 /nfs/dbraw/zinc/90/66/71/538906671.db2.gz PUIRPUKRYYSJBU-JTQLQIEISA-N 0 0 243.303 1.601 10 30 BDEERN C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@@H]1CO1 ZINC000685959830 538907105 /nfs/dbraw/zinc/90/71/05/538907105.db2.gz ZWLZPPOZXAXTNE-DTWKUNHWSA-N 0 0 243.303 1.648 10 30 BDEERN CCC(=O)C(=N)CN(C)Cc1ccccc1 ZINC000685962115 538909118 /nfs/dbraw/zinc/90/91/18/538909118.db2.gz UUJBMVLDQAWMHU-GFCCVEGCSA-N 0 0 218.300 1.201 10 30 BDEERN CC(C)(C)OC(=O)C#C[C@@H]1C[C@]12CCOC2 ZINC000685953376 538897399 /nfs/dbraw/zinc/89/73/99/538897399.db2.gz LZKDQGBROQDODP-MFKMUULPSA-N 0 0 222.284 1.758 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1[C@H](C)C1(F)F ZINC000408231420 136212601 /nfs/dbraw/zinc/21/26/01/136212601.db2.gz HVKODEWWLAPHDN-RNJXMRFFSA-N 0 0 216.231 1.696 10 30 BDEERN Cc1cc(CN[C@@H]2CCC[C@H]2C#N)on1 ZINC000054828002 178033801 /nfs/dbraw/zinc/03/38/01/178033801.db2.gz FQFZOJMEKUGSMV-GXSJLCMTSA-N 0 0 205.261 1.765 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@@H]1CC[C@H]1C ZINC000307603305 398179255 /nfs/dbraw/zinc/17/92/55/398179255.db2.gz ZJVCKOBIWBEJNQ-HLTSFMKQSA-N 0 0 201.335 1.856 10 30 BDEERN Cc1cc(F)cc2c1n(C)cc(C#N)c2=O ZINC000072237072 178079034 /nfs/dbraw/zinc/07/90/34/178079034.db2.gz GVMJLAUTXPJBKV-UHFFFAOYSA-N 0 0 216.215 1.858 10 30 BDEERN Cc1cc(F)ccc1[C@H](C#N)NCCO ZINC000053708302 178091616 /nfs/dbraw/zinc/09/16/16/178091616.db2.gz TVYMEABGXDOOBE-NSHDSACASA-N 0 0 208.236 1.281 10 30 BDEERN N#Cc1cnc(N[C@H]2CCC[C@@H]2C#N)cn1 ZINC000309470673 136218490 /nfs/dbraw/zinc/21/84/90/136218490.db2.gz AOGAEXISFAGUEW-SCZZXKLOSA-N 0 0 213.244 1.452 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)Cc1ccc(F)cc1 ZINC000162708380 538924418 /nfs/dbraw/zinc/92/44/18/538924418.db2.gz WOSSNQLLDLAUCK-PWSUYJOCSA-N 0 0 224.231 1.699 10 30 BDEERN CC[C@@]1(c2ccc(F)cn2)O[C@H]1C(=O)OC ZINC000164290191 538932370 /nfs/dbraw/zinc/93/23/70/538932370.db2.gz LPKHPYZUPAHBST-ONGXEEELSA-N 0 0 225.219 1.398 10 30 BDEERN Cc1cc([N+](=O)[O-])c(C)cc1OCC[C@@H](N)C#N ZINC000062998240 178269969 /nfs/dbraw/zinc/26/99/69/178269969.db2.gz YFZHUGNDYQQPFN-SNVBAGLBSA-N 0 0 249.270 1.831 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(N2CC[C@@H](C)C2)c1 ZINC000051579141 178352007 /nfs/dbraw/zinc/35/20/07/178352007.db2.gz GWOUKAYCUAOUPL-SNVBAGLBSA-N 0 0 233.315 1.936 10 30 BDEERN CCC(CC)NC(N=O)Nc1cccnc1 ZINC000033855182 168376530 /nfs/dbraw/zinc/37/65/30/168376530.db2.gz YEIVCWBLJPAKRQ-UHFFFAOYSA-N 0 0 222.292 1.826 10 30 BDEERN C[C@@H](S)C(=O)N(C)C1CC(C)(C)C1 ZINC000306644502 361835551 /nfs/dbraw/zinc/83/55/51/361835551.db2.gz ZUYGXPRVWUNQFX-SSDOTTSWSA-N 0 0 201.335 1.952 10 30 BDEERN O=C1C=CC(=O)C(Oc2ccccc2)=C1 ZINC000001701722 342709965 /nfs/dbraw/zinc/70/99/65/342709965.db2.gz YKYILJANBFCBQH-UHFFFAOYSA-N 0 0 200.193 1.657 10 30 BDEERN COCCN(CC#N)C[C@@H]1Cc2ccccc21 ZINC000317171977 342723151 /nfs/dbraw/zinc/72/31/51/342723151.db2.gz ORHWCJYUUHTLHI-ZDUSSCGKSA-N 0 0 230.311 1.798 10 30 BDEERN CC(O)=CN=C1NC(=NCc2ccco2)S1 ZINC000005976178 342772253 /nfs/dbraw/zinc/77/22/53/342772253.db2.gz SKAFYSKCRWTYOU-UHFFFAOYSA-N 0 0 237.284 1.417 10 30 BDEERN COC(=O)c1ccc(COC[C@@H]2CO2)cc1 ZINC000147716919 342779099 /nfs/dbraw/zinc/77/90/99/342779099.db2.gz FOTKQVLDCXNJMD-LLVKDONJSA-N 0 0 222.240 1.389 10 30 BDEERN CCNC(=NN)c1ccc(Br)o1 ZINC000042035498 361926945 /nfs/dbraw/zinc/92/69/45/361926945.db2.gz WJUDKTATYKJKLO-UHFFFAOYSA-N 0 0 232.081 1.272 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]1(C)CCOC ZINC000212074382 539027569 /nfs/dbraw/zinc/02/75/69/539027569.db2.gz IYUWRXMJDDVEOR-VXGBXAGGSA-N 0 0 230.304 1.914 10 30 BDEERN COC[C@@]1(c2ccccc2)O[C@H]1C(=O)OC ZINC000059442506 539014093 /nfs/dbraw/zinc/01/40/93/539014093.db2.gz XXHWYVSWGOIEAK-JQWIXIFHSA-N 0 0 222.240 1.100 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2C[C@H]2[C@@H]1C#N ZINC000164901411 342854451 /nfs/dbraw/zinc/85/44/51/342854451.db2.gz LPIYDOUAQCLNSI-HLTSFMKQSA-N 0 0 208.261 1.765 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2C=O ZINC000575440836 398328209 /nfs/dbraw/zinc/32/82/09/398328209.db2.gz KVXGPSXMRBGJBY-GUBZILKMSA-N 0 0 225.288 1.831 10 30 BDEERN C[C@@H]1OCC[C@H]1Sc1nccc(C#N)n1 ZINC000297444967 398343873 /nfs/dbraw/zinc/34/38/73/398343873.db2.gz IYQSPRMKAUPTDE-IONNQARKSA-N 0 0 221.285 1.618 10 30 BDEERN COC(=O)CCC(=O)c1cccc(C#N)c1 ZINC000043368558 343058275 /nfs/dbraw/zinc/05/82/75/343058275.db2.gz LQAJBHKEGIWOQD-UHFFFAOYSA-N 0 0 217.224 1.694 10 30 BDEERN COC[C@H](C)C(=O)N1CCC(C#N)CC1 ZINC000171535761 323034046 /nfs/dbraw/zinc/03/40/46/323034046.db2.gz BMMDSGNAXLNNJC-VIFPVBQESA-N 0 0 210.277 1.031 10 30 BDEERN COC[C@@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000171536975 323034075 /nfs/dbraw/zinc/03/40/75/323034075.db2.gz KMDQYFOFZZNDHG-SNVBAGLBSA-N 0 0 224.304 1.612 10 30 BDEERN Cc1ccc(S(=O)(=O)OCCCC=O)cc1 ZINC000114632782 343121020 /nfs/dbraw/zinc/12/10/20/343121020.db2.gz QSEJFJRCQSBQMS-UHFFFAOYSA-N 0 0 242.296 1.679 10 30 BDEERN C[C@@H](CC#N)N1CCN(CC(F)(F)F)CC1 ZINC000058575411 136277271 /nfs/dbraw/zinc/27/72/71/136277271.db2.gz YPBIKONMJQVYHS-VIFPVBQESA-N 0 0 235.253 1.468 10 30 BDEERN C=C1C(=O)N(C)C(=O)[C@@]1(C)c1ccccc1 ZINC000196197436 343280941 /nfs/dbraw/zinc/28/09/41/343280941.db2.gz DDVQTCKMTQGHKT-CYBMUJFWSA-N 0 0 215.252 1.499 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CCSC1 ZINC000070436468 343329857 /nfs/dbraw/zinc/32/98/57/343329857.db2.gz WBALXQNYOFWNEQ-AEJSXWLSSA-N 0 0 224.329 1.548 10 30 BDEERN N#CCCCOc1ccc([N+](=O)[O-])cc1C(N)=O ZINC000139381819 343316417 /nfs/dbraw/zinc/31/64/17/343316417.db2.gz OBQIBOMTGRHMFV-UHFFFAOYSA-N 0 0 249.226 1.376 10 30 BDEERN C=CCN1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000105864500 136363421 /nfs/dbraw/zinc/36/34/21/136363421.db2.gz BUBKGPOSEMOPAC-SNVBAGLBSA-N 0 0 236.319 1.243 10 30 BDEERN C=C(C)CN1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000105921155 136364022 /nfs/dbraw/zinc/36/40/22/136364022.db2.gz IXCAXPAODUZRMT-ZDUSSCGKSA-N 0 0 235.331 1.468 10 30 BDEERN Cc1n[nH]cc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000080041225 136375047 /nfs/dbraw/zinc/37/50/47/136375047.db2.gz YRXOTXSUEHYAOS-PSASIEDQSA-N 0 0 218.260 1.140 10 30 BDEERN CC[C@H]1C[C@H]1Nc1snc(N)c1C#N ZINC000234141682 343464892 /nfs/dbraw/zinc/46/48/92/343464892.db2.gz IXEUIEJCLSEZAB-CAHLUQPWSA-N 0 0 208.290 1.807 10 30 BDEERN CC[C@H]1C[C@@H]1Nc1snc(N)c1C#N ZINC000234155020 343499891 /nfs/dbraw/zinc/49/98/91/343499891.db2.gz IXEUIEJCLSEZAB-FSPLSTOPSA-N 0 0 208.290 1.807 10 30 BDEERN CCOC(=O)[C@@]12CCCNC1=CC(=O)CC2 ZINC000261283756 349820673 /nfs/dbraw/zinc/82/06/73/349820673.db2.gz WICUSBINKTYVLK-GFCCVEGCSA-N 0 0 223.272 1.166 10 30 BDEERN Cc1nc(CN2CCC[C@H](C=O)C2)cs1 ZINC000054219235 343657232 /nfs/dbraw/zinc/65/72/32/343657232.db2.gz VLUWGCBLGYCLCO-JTQLQIEISA-N 0 0 224.329 1.862 10 30 BDEERN N#CC1CCN(c2ccc(N)cn2)CC1 ZINC000116940830 343786852 /nfs/dbraw/zinc/78/68/52/343786852.db2.gz NSXNKVXMGHABJI-UHFFFAOYSA-N 0 0 202.261 1.404 10 30 BDEERN C#CCn1nc(-c2cnccn2)cc1C1CC1 ZINC000409439939 343853989 /nfs/dbraw/zinc/85/39/89/343853989.db2.gz KZTTUUJJZYMVQX-UHFFFAOYSA-N 0 0 224.267 1.851 10 30 BDEERN N#CCc1cn(CCF)nc1-c1ccccn1 ZINC000409438508 343844188 /nfs/dbraw/zinc/84/41/88/343844188.db2.gz LRZRVOZZKQRNRY-UHFFFAOYSA-N 0 0 230.246 1.981 10 30 BDEERN N#CCc1cn(CC#N)nc1-c1cccnc1 ZINC000409437886 343849245 /nfs/dbraw/zinc/84/92/45/343849245.db2.gz JOUNGGHMJCOVLN-UHFFFAOYSA-N 0 0 223.239 1.535 10 30 BDEERN C#CCn1[n-]c(-c2ccsc2)cc1=O ZINC000409440540 343852223 /nfs/dbraw/zinc/85/22/23/343852223.db2.gz ULOLHZQJLFOHQL-UHFFFAOYSA-N 0 0 204.254 1.950 10 30 BDEERN C#CCn1nc(-c2cccs2)cc1C(N)=O ZINC000409443292 343866483 /nfs/dbraw/zinc/86/64/83/343866483.db2.gz KOLUAFQFSSVKPR-UHFFFAOYSA-N 0 0 231.280 1.344 10 30 BDEERN N#Cc1cc(-c2ccncc2)nn1CCF ZINC000409443411 343867255 /nfs/dbraw/zinc/86/72/55/343867255.db2.gz MLKDYLGZBKHTBS-UHFFFAOYSA-N 0 0 216.219 1.786 10 30 BDEERN C#CCn1nc(-c2ccsc2)cc1CO ZINC000409443515 343867688 /nfs/dbraw/zinc/86/76/88/343867688.db2.gz OICYOWGYRSVMBD-UHFFFAOYSA-N 0 0 218.281 1.737 10 30 BDEERN Cc1ccc(N2CCC[C@H](C=O)C2)nc1 ZINC000054268636 343885032 /nfs/dbraw/zinc/88/50/32/343885032.db2.gz YOWZXAMHUGHKIP-NSHDSACASA-N 0 0 204.273 1.805 10 30 BDEERN O=C[C@H]1CCCCN1c1ccc(F)cn1 ZINC000054268385 343885084 /nfs/dbraw/zinc/88/50/84/343885084.db2.gz FKHSIMVPVIGUHK-SNVBAGLBSA-N 0 0 208.236 1.779 10 30 BDEERN CC1CC(C#N)(C(=O)N2CC[C@@H](O)C[C@H]2C)C1 ZINC000603171765 349881481 /nfs/dbraw/zinc/88/14/81/349881481.db2.gz GKSZAPVNELISNN-QRVCZOOMSA-N 0 0 236.315 1.298 10 30 BDEERN C=C(Br)CN[S@](=O)C(C)C ZINC000306809242 343892357 /nfs/dbraw/zinc/89/23/57/343892357.db2.gz RIBSHRFHANQQNF-SNVBAGLBSA-N 0 0 226.139 1.557 10 30 BDEERN Cc1ocnc1CN1CCC(C=O)CC1 ZINC000128610258 349891837 /nfs/dbraw/zinc/89/18/37/349891837.db2.gz FKBXHQZDVGUUEG-UHFFFAOYSA-N 0 0 208.261 1.394 10 30 BDEERN C#CCNCc1ncccc1Br ZINC000307482816 343937110 /nfs/dbraw/zinc/93/71/10/343937110.db2.gz ZMASQTWPUUYWQZ-UHFFFAOYSA-N 0 0 225.089 1.567 10 30 BDEERN N#Cc1c(N)[nH]nc1OCc1ccccc1 ZINC000022167874 343915923 /nfs/dbraw/zinc/91/59/23/343915923.db2.gz GJNLEHNFLCISNG-UHFFFAOYSA-N 0 0 214.228 1.443 10 30 BDEERN N#C[C@H]1CC(=O)N(CCC(F)(F)F)C1 ZINC000070051769 343947876 /nfs/dbraw/zinc/94/78/76/343947876.db2.gz PGTPQMUAESAPOM-ZCFIWIBFSA-N 0 0 206.167 1.311 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCC[C@@H](C)C1 ZINC000235285396 343948807 /nfs/dbraw/zinc/94/88/07/343948807.db2.gz QKQOGISDTJKZRQ-HRDYMLBCSA-N 0 0 201.335 2.000 10 30 BDEERN N#Cc1ccc(Cl)cc1-n1cncn1 ZINC000062790116 347023845 /nfs/dbraw/zinc/02/38/45/347023845.db2.gz SYWJPYVCNHZIFO-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN Cc1ccc(N)c(C)c1CNC(=O)CC#N ZINC000616572373 344183867 /nfs/dbraw/zinc/18/38/67/344183867.db2.gz LVTPHBHTMJYXGK-UHFFFAOYSA-N 0 0 217.272 1.416 10 30 BDEERN O=C1C=C(N2CCCCC[C@H]2CO)CC1 ZINC000135437871 344275738 /nfs/dbraw/zinc/27/57/38/344275738.db2.gz QVOQFNCLWWDFJQ-NSHDSACASA-N 0 0 209.289 1.470 10 30 BDEERN N#Cc1ccc(-n2cnnc2)c(Cl)c1 ZINC000236034625 344284473 /nfs/dbraw/zinc/28/44/73/344284473.db2.gz CAMPCVOFZVRIPW-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN N#Cc1ccc(CNCc2ccccn2)o1 ZINC000135479756 344465016 /nfs/dbraw/zinc/46/50/16/344465016.db2.gz PSZSKWZNXBAXFB-UHFFFAOYSA-N 0 0 213.240 1.836 10 30 BDEERN C[C@H](N[C@@H]1CCCC[C@@H]1C#N)C(=O)N(C)C ZINC000054826443 344472280 /nfs/dbraw/zinc/47/22/80/344472280.db2.gz HEKKBTWSMGLIAC-HBNTYKKESA-N 0 0 223.320 1.135 10 30 BDEERN COC(=O)[C@H]1CCN(CC2(C#N)CC2)C[C@@H]1C ZINC000408310230 344481266 /nfs/dbraw/zinc/48/12/66/344481266.db2.gz QVSFOHUUKJSVBA-QWRGUYRKSA-N 0 0 236.315 1.421 10 30 BDEERN N#Cc1cc(N[C@H]2CCC[C@@H]2C#N)ncn1 ZINC000381594087 344525102 /nfs/dbraw/zinc/52/51/02/344525102.db2.gz KSHLOZGYJRQTMO-SCZZXKLOSA-N 0 0 213.244 1.452 10 30 BDEERN CC(=O)O/N=C/c1ccc2c(c1)CCO2 ZINC000000168443 344587050 /nfs/dbraw/zinc/58/70/50/344587050.db2.gz KIDSCIWDJHCQOE-KPKJPENVSA-N 0 0 205.213 1.519 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1ncccn1 ZINC000054462563 347061530 /nfs/dbraw/zinc/06/15/30/347061530.db2.gz WJELFSCKEQSZJM-JTQLQIEISA-N 0 0 205.261 1.030 10 30 BDEERN C#CC[C@@H](C)NC(=O)c1ccnc(Cl)c1 ZINC000127755139 344643416 /nfs/dbraw/zinc/64/34/16/344643416.db2.gz DYNZVPVUHYVTQV-MRVPVSSYSA-N 0 0 222.675 1.877 10 30 BDEERN CS(=O)(=O)OCc1cc(F)c(F)cc1F ZINC000235016982 344745155 /nfs/dbraw/zinc/74/51/55/344745155.db2.gz PIABXFNMRWTLCB-UHFFFAOYSA-N 0 0 240.202 1.580 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1ccon1 ZINC000259762415 344691394 /nfs/dbraw/zinc/69/13/94/344691394.db2.gz HKBFJXSPMUJCQJ-RKDXNWHRSA-N 0 0 219.244 1.487 10 30 BDEERN C=C(C)CN1CCCC[C@H]1c1nc(=O)[nH][nH]1 ZINC000289368220 344711519 /nfs/dbraw/zinc/71/15/19/344711519.db2.gz OUDHLCSPFNKPIC-VIFPVBQESA-N 0 0 222.292 1.201 10 30 BDEERN CS[C@H]1CC[C@@H](NC(=O)CS)C1 ZINC000235081440 344774527 /nfs/dbraw/zinc/77/45/27/344774527.db2.gz WALIXLJVKFFQEJ-RQJHMYQMSA-N 0 0 205.348 1.317 10 30 BDEERN C#C[C@@H](C)Oc1nc(Cl)nc(Cl)n1 ZINC000235232125 344852757 /nfs/dbraw/zinc/85/27/57/344852757.db2.gz VJZSIHVEDXNAMX-SCSAIBSYSA-N 0 0 218.043 1.579 10 30 BDEERN C[C@@H](S)C(=O)NCc1cccc(F)c1 ZINC000235281865 344872555 /nfs/dbraw/zinc/87/25/55/344872555.db2.gz UHJCZVQGUKWAOC-SSDOTTSWSA-N 0 0 213.277 1.760 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)CC[C@@H]1C ZINC000235297357 344876233 /nfs/dbraw/zinc/87/62/33/344876233.db2.gz IZYQYVJUGNBHOA-VGMNWLOBSA-N 0 0 201.335 1.952 10 30 BDEERN N#Cc1c(N)c(N)ccc1Br ZINC000514260785 344906973 /nfs/dbraw/zinc/90/69/73/344906973.db2.gz IHUSFDZTJGFPDA-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN C[C@H]1S[C@H](/C(N)=N/O)CS[C@H]1C ZINC000235424720 344909378 /nfs/dbraw/zinc/90/93/78/344909378.db2.gz IZXMHUKLNJPYLK-JKUQZMGJSA-N 0 0 206.336 1.358 10 30 BDEERN C[C@H](S)C(=O)N1CCSC(C)(C)C1 ZINC000235549684 344937989 /nfs/dbraw/zinc/93/79/89/344937989.db2.gz WVUIDRHSXAKLPJ-ZETCQYMHSA-N 0 0 219.375 1.659 10 30 BDEERN N#Cc1ncc(C[NH3+])cc1OC(F)(F)F ZINC000238692552 344935668 /nfs/dbraw/zinc/93/56/68/344935668.db2.gz WLYYFJQCKBZSFT-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1C(=O)N[C@H](C)CC#N ZINC000408269926 344999182 /nfs/dbraw/zinc/99/91/82/344999182.db2.gz MPAJRFCOJYSUGK-OUAUKWLOSA-N 0 0 224.304 1.466 10 30 BDEERN N#Cc1c(CO)cncc1OC(F)(F)F ZINC000238729472 345004542 /nfs/dbraw/zinc/00/45/42/345004542.db2.gz APGYBUJAPSKIQT-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C=CCC1(C(=O)[O-])CC[NH+](C2CC2)CC1 ZINC000667644192 537887607 /nfs/dbraw/zinc/88/76/07/537887607.db2.gz CMVVCHILHFVDDD-UHFFFAOYSA-N 0 0 209.289 1.892 10 30 BDEERN N#CCc1[nH]ccc(=O)c1OC(F)(F)F ZINC000238728647 345119179 /nfs/dbraw/zinc/11/91/79/345119179.db2.gz IXWAFPCKWSRSCU-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN CCN(CCC#N)C(=O)[C@H]1CCCO[C@H]1C ZINC000408328568 345175907 /nfs/dbraw/zinc/17/59/07/345175907.db2.gz JPZSAYBCXGFRKB-QWRGUYRKSA-N 0 0 224.304 1.564 10 30 BDEERN C#CCOc1nc(N)c(Cl)cc1Cl ZINC000226624625 345234923 /nfs/dbraw/zinc/23/49/23/345234923.db2.gz WTVYYXAQWISXMX-UHFFFAOYSA-N 0 0 217.055 1.983 10 30 BDEERN C#CC[C@H](N)C(=O)c1ccc(F)cc1C ZINC000226830160 345243473 /nfs/dbraw/zinc/24/34/73/345243473.db2.gz VNGRRULFEUVMBF-NSHDSACASA-N 0 0 205.232 1.667 10 30 BDEERN Cc1ccc([C@@H](C)NS(=O)(=O)CC#N)s1 ZINC000044509933 178845176 /nfs/dbraw/zinc/84/51/76/178845176.db2.gz KWQIKJOFIGTSCH-MRVPVSSYSA-N 0 0 244.341 1.561 10 30 BDEERN N#CCc1cncc(OC(F)(F)F)c1C#N ZINC000390208768 345286248 /nfs/dbraw/zinc/28/62/48/345286248.db2.gz UDVDZCNMPNQALP-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN N#Cc1cncc(Br)c1F ZINC000307272666 345339491 /nfs/dbraw/zinc/33/94/91/345339491.db2.gz UUVOTVTVLMKLMW-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@H]1OCCc2ccccc21 ZINC000158436745 345333798 /nfs/dbraw/zinc/33/37/98/345333798.db2.gz YDZZQVBJPKDFTJ-FZMZJTMJSA-N 0 0 243.306 1.828 10 30 BDEERN Cc1cc(C)c(C=NNC(N)=S)c(C)c1 ZINC000252447230 345519433 /nfs/dbraw/zinc/51/94/33/345519433.db2.gz HQEDDAMQFNGWRK-UHFFFAOYSA-N 0 0 221.329 1.779 10 30 BDEERN C[C@@H](C#N)C(=O)c1ccc2c(c1)CCO2 ZINC000050892289 345600364 /nfs/dbraw/zinc/60/03/64/345600364.db2.gz JHUQIXJMRJARFL-QMMMGPOBSA-N 0 0 201.225 1.964 10 30 BDEERN CN(OCc1ccccc1)c1nccnc1C#N ZINC000092826225 345644972 /nfs/dbraw/zinc/64/49/72/345644972.db2.gz VPMBJXNTEQAVFF-UHFFFAOYSA-N 0 0 240.266 1.916 10 30 BDEERN CCOC(=O)C(=CO)Sc1ccccc1 ZINC000145580033 345817327 /nfs/dbraw/zinc/81/73/27/345817327.db2.gz RTGJCIWBDBJHEE-JTQLQIEISA-N 0 0 224.281 1.909 10 30 BDEERN C=CCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000113036240 345761708 /nfs/dbraw/zinc/76/17/08/345761708.db2.gz DAJOGJKFUNIVKY-UHFFFAOYSA-O 0 0 224.217 1.012 10 30 BDEERN C#C[C@@H](N)c1ccc(C(F)(F)F)cn1 ZINC000163786223 345776252 /nfs/dbraw/zinc/77/62/52/345776252.db2.gz SEVVLHVEBNVLRE-SSDOTTSWSA-N 0 0 200.163 1.733 10 30 BDEERN CC(=O)N[C@@H](CC=O)c1cccc(F)c1 ZINC000142805225 345863771 /nfs/dbraw/zinc/86/37/71/345863771.db2.gz DBUMVPANNDLKBS-NSHDSACASA-N 0 0 209.220 1.592 10 30 BDEERN C=C1CC(C(=O)OC)(C(=O)OC)C[C@H]1C ZINC000136882076 345824502 /nfs/dbraw/zinc/82/45/02/345824502.db2.gz MVMGYDLVBWKIRO-MRVPVSSYSA-N 0 0 212.245 1.305 10 30 BDEERN N#CCc1csc(C[C@@H]2CCCO2)n1 ZINC000061798163 345949743 /nfs/dbraw/zinc/94/97/43/345949743.db2.gz MSZXFEAZCOKFHZ-VIFPVBQESA-N 0 0 208.286 1.931 10 30 BDEERN Cn1nnc(Br)c1C1=CC(=O)CC1 ZINC000236078782 346189180 /nfs/dbraw/zinc/18/91/80/346189180.db2.gz GYKKMXFJYJMIDK-UHFFFAOYSA-N 0 0 242.076 1.324 10 30 BDEERN O=C[C@H](O)c1cccc(Br)c1F ZINC000236547222 346248324 /nfs/dbraw/zinc/24/83/24/346248324.db2.gz MSXNMFJAIBKVFT-ZETCQYMHSA-N 0 0 233.036 1.821 10 30 BDEERN Cc1nn(C)c(NCC(F)F)c1C#N ZINC000136600406 346248602 /nfs/dbraw/zinc/24/86/02/346248602.db2.gz UGHCWCMUTMHWJY-UHFFFAOYSA-N 0 0 200.192 1.277 10 30 BDEERN N#C[C@H](N)c1ccc(Br)o1 ZINC000034344487 346250237 /nfs/dbraw/zinc/25/02/37/346250237.db2.gz VIKNUQDXBNINCZ-BYPYZUCNSA-N 0 0 201.023 1.565 10 30 BDEERN O=CCCN1C(=O)CCc2ccccc21 ZINC000062542305 346278441 /nfs/dbraw/zinc/27/84/41/346278441.db2.gz WXAKBTIJJLPITM-UHFFFAOYSA-N 0 0 203.241 1.555 10 30 BDEERN NC(=NO)c1cc2c[nH]nc2cc1Cl ZINC000148252275 346500951 /nfs/dbraw/zinc/50/09/51/346500951.db2.gz LHXHKISNKVSAGF-UHFFFAOYSA-N 0 0 210.624 1.311 10 30 BDEERN Cc1nnc([C@H](C)N[C@@H]2CCC[C@@H]2C#N)o1 ZINC000393813833 259391061 /nfs/dbraw/zinc/39/10/61/259391061.db2.gz TYGSEPHXNIEGNA-FXBDTBDDSA-N 0 0 220.276 1.721 10 30 BDEERN Cc1cccc(N(C)C[C@@](C)(N)C#N)c1 ZINC000049989403 179116286 /nfs/dbraw/zinc/11/62/86/179116286.db2.gz QXENCWOETHGNBD-LBPRGKRZSA-N 0 0 203.289 1.672 10 30 BDEERN N/C(=N/O)c1ccc(O)c(Br)c1 ZINC000169203443 346755907 /nfs/dbraw/zinc/75/59/07/346755907.db2.gz JTRGBSYKSMWCKJ-UHFFFAOYSA-N 0 0 231.049 1.249 10 30 BDEERN C#C[C@H](C)NC(=O)C1CCC(C(=O)OC)CC1 ZINC000185998906 347221456 /nfs/dbraw/zinc/22/14/56/347221456.db2.gz LYLRKCSSPWLILQ-WHXUTIOJSA-N 0 0 237.299 1.104 10 30 BDEERN Cc1ccccc1[C@H](C#N)C(=O)[C@H]1COCCO1 ZINC000055301961 179332574 /nfs/dbraw/zinc/33/25/74/179332574.db2.gz RLMLYDVNUAKCQS-QWHCGFSZSA-N 0 0 245.278 1.587 10 30 BDEERN Cc1cc(C#N)cc(C(=O)N[C@@H](C)C2CC2)c1N ZINC000203709322 348205307 /nfs/dbraw/zinc/20/53/07/348205307.db2.gz LKKQJVYXJFYYLB-VIFPVBQESA-N 0 0 243.310 1.977 10 30 BDEERN N#Cc1ncccc1NC1CC(CO)C1 ZINC000596567602 348580693 /nfs/dbraw/zinc/58/06/93/348580693.db2.gz JYJDFILVUWXARQ-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN N#Cc1cc(NC2CC(CO)C2)ccc1[N+](=O)[O-] ZINC000596570261 348584926 /nfs/dbraw/zinc/58/49/26/348584926.db2.gz XLNDDTQBYLHMQC-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN CN1C[C@H](CNc2cccc(F)c2C#N)CC1=O ZINC000596489076 348559779 /nfs/dbraw/zinc/55/97/79/348559779.db2.gz BEYYMOSSFCRFEV-VIFPVBQESA-N 0 0 247.273 1.588 10 30 BDEERN CN1C[C@H](CNc2ccc(C#N)cc2)CC1=O ZINC000596491577 348560369 /nfs/dbraw/zinc/56/03/69/348560369.db2.gz QMHANXMIMBCXNX-NSHDSACASA-N 0 0 229.283 1.448 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000597339731 348720468 /nfs/dbraw/zinc/72/04/68/348720468.db2.gz NETABEMBYWZELI-PREPNJAASA-N 0 0 218.300 1.841 10 30 BDEERN N#Cc1nc(Cl)c(NC2CC2)nc1C#N ZINC000308856316 348908108 /nfs/dbraw/zinc/90/81/08/348908108.db2.gz PLFHJSZCRSQJQR-UHFFFAOYSA-N 0 0 219.635 1.448 10 30 BDEERN N#CC1(C(=O)NC2CC(CO)C2)CCCCC1 ZINC000598529851 348984464 /nfs/dbraw/zinc/98/44/64/348984464.db2.gz BHCPNCJWOCFHDK-UHFFFAOYSA-N 0 0 236.315 1.348 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N2CC[C@](C)(C#N)C2)O1 ZINC000598419144 348973285 /nfs/dbraw/zinc/97/32/85/348973285.db2.gz FONUTGSCEXHMJY-CKYFFXLPSA-N 0 0 222.288 1.316 10 30 BDEERN N#Cc1ccc(N[C@H]2CCOC[C@@H]2O)c(F)c1 ZINC000599176074 349103931 /nfs/dbraw/zinc/10/39/31/349103931.db2.gz IYVFOIFVIOQFDN-RYUDHWBXSA-N 0 0 236.246 1.259 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1CC(C)(C)OC1(C)C ZINC000599188295 349114036 /nfs/dbraw/zinc/11/40/36/349114036.db2.gz POSQFIPAGDKDIV-BDAKNGLRSA-N 0 0 224.304 1.608 10 30 BDEERN Cc1csc(CN(C)c2ccc(C#N)nn2)n1 ZINC000301876209 179769250 /nfs/dbraw/zinc/76/92/50/179769250.db2.gz MWMLSUYWMXLJKX-UHFFFAOYSA-N 0 0 245.311 1.750 10 30 BDEERN N#Cc1c(F)cccc1N[C@H]1CCOC[C@H]1O ZINC000599178805 349121854 /nfs/dbraw/zinc/12/18/54/349121854.db2.gz QUWTYQFYRIPCHL-NWDGAFQWSA-N 0 0 236.246 1.259 10 30 BDEERN Cc1cccc(C#C[C@@H]2COC[C@H]2O)c1 ZINC000616581373 349263451 /nfs/dbraw/zinc/26/34/51/349263451.db2.gz PADTVZQCDVSKEA-CHWSQXEVSA-N 0 0 202.253 1.354 10 30 BDEERN Cc1ccc(C(=O)/C=C/C(=O)N(C)C)cc1 ZINC000616582765 349302066 /nfs/dbraw/zinc/30/20/66/349302066.db2.gz JWGXYKXPJOTDNM-CMDGGOBGSA-N 0 0 217.268 1.822 10 30 BDEERN Cc1nc[nH]c1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892646 180122192 /nfs/dbraw/zinc/12/21/92/180122192.db2.gz BJKDYQMAEKAOAC-NXEZZACHSA-N 0 0 204.277 1.500 10 30 BDEERN Cc1nc(COS(C)(=O)=O)sc1C ZINC000220833221 350188323 /nfs/dbraw/zinc/18/83/23/350188323.db2.gz HAUSUEANTPEOCV-UHFFFAOYSA-N 0 0 221.303 1.236 10 30 BDEERN C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC ZINC000036468058 259412776 /nfs/dbraw/zinc/41/27/76/259412776.db2.gz HMMGSHTTWMZUPA-VIFPVBQESA-N 0 0 241.287 1.466 10 30 BDEERN Cc1nccn1Cc1ccc(F)c(C#CCO)c1 ZINC000049619081 180268636 /nfs/dbraw/zinc/26/86/36/180268636.db2.gz VPPVTJYUQNZSSL-UHFFFAOYSA-N 0 0 244.269 1.723 10 30 BDEERN Cc1ncn(-c2ccc(N)cc2C#N)c1C ZINC000051925466 180285082 /nfs/dbraw/zinc/28/50/82/180285082.db2.gz MDFNONBFPVZYFX-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN Cc1nn(-c2nccnc2C#N)c(C)c1C ZINC000054379517 180332646 /nfs/dbraw/zinc/33/26/46/180332646.db2.gz WSXBEBGOCDEZTK-UHFFFAOYSA-N 0 0 213.244 1.459 10 30 BDEERN Cc1nn(C[C@H](C#N)NC2CC2)c(C)c1Cl ZINC000050588018 180390858 /nfs/dbraw/zinc/39/08/58/180390858.db2.gz ATHADBUJIMXFEK-JTQLQIEISA-N 0 0 238.722 1.798 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CCSCC1 ZINC000232780626 350667315 /nfs/dbraw/zinc/66/73/15/350667315.db2.gz SNIFRVQMYIPFIF-QMMMGPOBSA-N 0 0 219.375 1.516 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@H]2C#N)nn1 ZINC000309546109 350745366 /nfs/dbraw/zinc/74/53/66/350745366.db2.gz ZWUOWRFTKGFETM-WCBMZHEXSA-N 0 0 213.244 1.452 10 30 BDEERN N#Cc1ccnc(OC2CCC(=O)CC2)c1 ZINC000231561274 350834496 /nfs/dbraw/zinc/83/44/96/350834496.db2.gz OHTJKINMYXPGLV-UHFFFAOYSA-N 0 0 216.240 1.844 10 30 BDEERN CN(CC#N)C(=O)[C@@H]1CCCC1(F)F ZINC000306699440 350848643 /nfs/dbraw/zinc/84/86/43/350848643.db2.gz DJMDVOONKHBBSI-ZETCQYMHSA-N 0 0 202.204 1.404 10 30 BDEERN O=C[C@]1([C@@H]2CCC[C@@H]2O)CCCS1 ZINC000306735660 350905857 /nfs/dbraw/zinc/90/58/57/350905857.db2.gz WJAPLACEGKQYSD-UTLUCORTSA-N 0 0 200.303 1.612 10 30 BDEERN CCn1nccc1[C@H]1CCC[C@H](C=O)O1 ZINC000306722115 350889203 /nfs/dbraw/zinc/88/92/03/350889203.db2.gz FKEYWLFEISQKCO-MWLCHTKSSA-N 0 0 208.261 1.712 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCc1cocn1 ZINC000397723731 350966086 /nfs/dbraw/zinc/96/60/86/350966086.db2.gz LOMKFLNVQQEACO-MWLCHTKSSA-N 0 0 205.261 1.847 10 30 BDEERN Cc1nc(-c2ncc(C#N)c(Cl)n2)co1 ZINC000306771575 351008727 /nfs/dbraw/zinc/00/87/27/351008727.db2.gz COJHBGYFILNHEE-UHFFFAOYSA-N 0 0 220.619 1.965 10 30 BDEERN CN(O)C(=O)c1cc(Cl)ccc1F ZINC000306774722 351015883 /nfs/dbraw/zinc/01/58/83/351015883.db2.gz KHZMUCUGZXNCCJ-UHFFFAOYSA-N 0 0 203.600 1.940 10 30 BDEERN N#Cc1ccc(-c2nc(CC3CC3)no2)nc1 ZINC000231659179 351027470 /nfs/dbraw/zinc/02/74/70/351027470.db2.gz DSMAAMNCIVZAEA-UHFFFAOYSA-N 0 0 226.239 1.956 10 30 BDEERN N#Cc1cccc([C@H]2CCCN(C(N)=O)C2)c1 ZINC000616621456 351036133 /nfs/dbraw/zinc/03/61/33/351036133.db2.gz OLBZOCINAPBCCI-LBPRGKRZSA-N 0 0 229.283 1.816 10 30 BDEERN C#CCSc1nc2cc(N)ccc2[nH]1 ZINC000159844709 351013105 /nfs/dbraw/zinc/01/31/05/351013105.db2.gz LHKUMLNXYOGZGX-UHFFFAOYSA-N 0 0 203.270 1.870 10 30 BDEERN CN1CCOC[C@H]1c1cccc(C#N)c1 ZINC000616642161 351154047 /nfs/dbraw/zinc/15/40/47/351154047.db2.gz XMFWQFNZHOEFAD-LBPRGKRZSA-N 0 0 202.257 1.561 10 30 BDEERN CC(=O)N1CCCOC[C@H]1c1cccc(C#N)c1 ZINC000616649789 351179737 /nfs/dbraw/zinc/17/97/37/351179737.db2.gz YUSDIWZFYBTPKJ-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CN1CCOC[C@@H]1c1cccc(C#N)c1 ZINC000616638547 351140007 /nfs/dbraw/zinc/14/00/07/351140007.db2.gz XMFWQFNZHOEFAD-GFCCVEGCSA-N 0 0 202.257 1.561 10 30 BDEERN N#Cc1ccc([C@@H]2CCOCCN2C(N)=O)cc1 ZINC000616655793 351201781 /nfs/dbraw/zinc/20/17/81/351201781.db2.gz CDOXOKPHIMFMPT-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CSC[C@@H]1C ZINC000306874259 351268900 /nfs/dbraw/zinc/26/89/00/351268900.db2.gz ZLWOUPXIOFOOQX-ACZMJKKPSA-N 0 0 205.348 1.172 10 30 BDEERN Cc1nc(CN[C@H]2CCCC[C@@H]2C#N)no1 ZINC000231803558 351371248 /nfs/dbraw/zinc/37/12/48/351371248.db2.gz WPJBRVHILJUHAK-ZJUUUORDSA-N 0 0 220.276 1.550 10 30 BDEERN Cc1nc(CN[C@H]2CCCC[C@H]2C#N)no1 ZINC000231803564 351371621 /nfs/dbraw/zinc/37/16/21/351371621.db2.gz WPJBRVHILJUHAK-UWVGGRQHSA-N 0 0 220.276 1.550 10 30 BDEERN CC(C)CONC(=O)C#CBr ZINC000306969005 351386429 /nfs/dbraw/zinc/38/64/29/351386429.db2.gz OXSCDSRLCQMPFY-UHFFFAOYSA-N 0 0 220.066 1.046 10 30 BDEERN CNc1nnc(SC[C@@H](C)C#N)s1 ZINC000306978430 351397125 /nfs/dbraw/zinc/39/71/25/351397125.db2.gz BFRJGJUVLISFFI-YFKPBYRVSA-N 0 0 214.319 1.832 10 30 BDEERN CC(C)(C)[C@@H](C#N)NC(=O)C#CBr ZINC000306932016 351357061 /nfs/dbraw/zinc/35/70/61/351357061.db2.gz CHAQLPQISYVLSL-SSDOTTSWSA-N 0 0 243.104 1.397 10 30 BDEERN C[C@@](O)(C=O)c1cc(F)cc(F)c1F ZINC000307060134 351458064 /nfs/dbraw/zinc/45/80/64/351458064.db2.gz DBGGPTFRLAJNGI-SECBINFHSA-N 0 0 204.147 1.510 10 30 BDEERN COc1nccc(C#N)c1C(F)(F)F ZINC000307019174 351423890 /nfs/dbraw/zinc/42/38/90/351423890.db2.gz XXTWVMGEEMWETO-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN N#C[C@@H]1OCC[C@H]1NCc1ccccc1 ZINC000307086042 351470673 /nfs/dbraw/zinc/47/06/73/351470673.db2.gz NAQFJGJXGYCLNZ-NEPJUHHUSA-N 0 0 202.257 1.457 10 30 BDEERN C[C@@H]1CC[C@@H](CNC(=O)C#CBr)O1 ZINC000307164983 351528202 /nfs/dbraw/zinc/52/82/02/351528202.db2.gz KLIKMZMHVVODMJ-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN CCC[C@@H](C)NC(=O)C#CBr ZINC000307164336 351529662 /nfs/dbraw/zinc/52/96/62/351529662.db2.gz MGRKHUJBBSBQFH-SSDOTTSWSA-N 0 0 218.094 1.647 10 30 BDEERN CNC(=S)N/N=C/c1ncc(Cl)s1 ZINC000307202183 351603411 /nfs/dbraw/zinc/60/34/11/351603411.db2.gz CNBHHPZUOMHVDG-XCVCLJGOSA-N 0 0 234.737 1.224 10 30 BDEERN CC1(C)SC[C@H]1NC(=O)C#CBr ZINC000307202683 351605882 /nfs/dbraw/zinc/60/58/82/351605882.db2.gz CSXQAAXMQAMEEV-ZCFIWIBFSA-N 0 0 248.145 1.352 10 30 BDEERN O=CCC[C@]1(O)CCCC12CCOCC2 ZINC000307243647 351749765 /nfs/dbraw/zinc/74/97/65/351749765.db2.gz KHFWQIJBSUHIAF-GFCCVEGCSA-N 0 0 212.289 1.677 10 30 BDEERN CSC(=N[C@H]1CCS[C@H]1C)NC#N ZINC000307300068 351918177 /nfs/dbraw/zinc/91/81/77/351918177.db2.gz RXLCWBPNJGGUJU-BQBZGAKWSA-N 0 0 215.347 1.670 10 30 BDEERN C[C@H]1NC(=O)[C@H]1Cc1cccc(C#N)c1 ZINC000224311373 187565300 /nfs/dbraw/zinc/56/53/00/187565300.db2.gz NOWUJBWYGQBLOD-KCJUWKMLSA-N 0 0 200.241 1.235 10 30 BDEERN C=CCOC(=O)c1c(C)nc2c(N)cccn21 ZINC000261507740 187571463 /nfs/dbraw/zinc/57/14/63/187571463.db2.gz LSACXCGDSKCFAS-UHFFFAOYSA-N 0 0 231.255 1.568 10 30 BDEERN C[C@H](NC(=O)C#CBr)[C@@H]1CC1(C)C ZINC000307336246 352053248 /nfs/dbraw/zinc/05/32/48/352053248.db2.gz BUAHCIXHJPWEIQ-YUMQZZPRSA-N 0 0 244.132 1.893 10 30 BDEERN CC(=O)/N=C1\NC(=O)[C@H](c2ccccc2)CS1 ZINC000005196891 187586510 /nfs/dbraw/zinc/58/65/10/187586510.db2.gz UNJUGAORBNEPNE-JTQLQIEISA-N 0 0 248.307 1.536 10 30 BDEERN C#CCN(C)c1ccc(CO)cc1Cl ZINC000130505664 363102308 /nfs/dbraw/zinc/10/23/08/363102308.db2.gz PBUBVCVUIGONHY-UHFFFAOYSA-N 0 0 209.676 1.902 10 30 BDEERN C=CCCC(=O)N1CC2(C1)COC(C)(C)OC2 ZINC000070971399 187597318 /nfs/dbraw/zinc/59/73/18/187597318.db2.gz OBVZQLASCGWROF-UHFFFAOYSA-N 0 0 239.315 1.564 10 30 BDEERN N#CCc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-] ZINC000044185090 352202368 /nfs/dbraw/zinc/20/23/68/352202368.db2.gz YMRGSCURJGICQS-UHFFFAOYSA-N 0 0 225.135 1.708 10 30 BDEERN O=C(CS)Nc1cncc(Br)c1 ZINC000300941617 363176052 /nfs/dbraw/zinc/17/60/52/363176052.db2.gz NHDPEAJLRGTSOE-UHFFFAOYSA-N 0 0 247.117 1.712 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCCC1(F)F ZINC000307372708 352469828 /nfs/dbraw/zinc/46/98/28/352469828.db2.gz RFAZMBJDLIIDHN-NTSWFWBYSA-N 0 0 209.261 1.609 10 30 BDEERN N#CCCNC(=S)Nc1ccsc1 ZINC000307386590 352544054 /nfs/dbraw/zinc/54/40/54/352544054.db2.gz BAWBLNZJBSTCBU-UHFFFAOYSA-N 0 0 211.315 1.948 10 30 BDEERN CCn1cc(Br)cc1C(=O)N(C)O ZINC000307383222 352509859 /nfs/dbraw/zinc/50/98/59/352509859.db2.gz CFQNZCHGIQJRMG-UHFFFAOYSA-N 0 0 247.092 1.732 10 30 BDEERN CC(C)(NC(=O)CS)c1ccccc1 ZINC000307460951 352611303 /nfs/dbraw/zinc/61/13/03/352611303.db2.gz FLFGIROTTRVIAE-UHFFFAOYSA-N 0 0 209.314 1.968 10 30 BDEERN N#Cc1sc(-n2cccn2)nc1Cl ZINC000307567572 352653812 /nfs/dbraw/zinc/65/38/12/352653812.db2.gz UHKKOVZYVSKKTA-UHFFFAOYSA-N 0 0 210.649 1.854 10 30 BDEERN Cn1cnnc1CNc1ccc(C#N)cc1 ZINC000037987048 180795042 /nfs/dbraw/zinc/79/50/42/180795042.db2.gz NXQVXYWMQZTPTR-UHFFFAOYSA-N 0 0 213.244 1.299 10 30 BDEERN N#CCn1ccnc1I ZINC000307685721 352848508 /nfs/dbraw/zinc/84/85/08/352848508.db2.gz ZQHUMENGYDCRRJ-UHFFFAOYSA-N 0 0 233.012 1.011 10 30 BDEERN CCC(CC)NC(=O)C#CBr ZINC000306322639 353004374 /nfs/dbraw/zinc/00/43/74/353004374.db2.gz CGPGTYHTEOVBMA-UHFFFAOYSA-N 0 0 218.094 1.647 10 30 BDEERN CCCn1ccnc1[C@@H]1CC(=O)C=CO1 ZINC000307115879 353055791 /nfs/dbraw/zinc/05/57/91/353055791.db2.gz XBKAHRYKTFBCKE-JTQLQIEISA-N 0 0 206.245 1.837 10 30 BDEERN O=CC1([C@H]2CCSC2)CCOCC1 ZINC000405256993 353152507 /nfs/dbraw/zinc/15/25/07/353152507.db2.gz MVFKRHBKXZFUBE-VIFPVBQESA-N 0 0 200.303 1.735 10 30 BDEERN C=CCNC(=O)CNc1ccc(OCC)cc1 ZINC000032089761 166370271 /nfs/dbraw/zinc/37/02/71/166370271.db2.gz ZOMLIQOVWLIOIK-UHFFFAOYSA-N 0 0 234.299 1.799 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1c(F)cccc1F ZINC000019835289 188232536 /nfs/dbraw/zinc/23/25/36/188232536.db2.gz JBHBXONIFXWPHP-SNVBAGLBSA-N 0 0 228.194 1.727 10 30 BDEERN C=CCCCC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000175575654 188252754 /nfs/dbraw/zinc/25/27/54/188252754.db2.gz MKGWGYVBPYHYMM-LBPRGKRZSA-N 0 0 248.330 1.798 10 30 BDEERN C=CCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177606661 188253305 /nfs/dbraw/zinc/25/33/05/188253305.db2.gz ABEHIAKMWRQDGJ-SECBINFHSA-N 0 0 220.276 1.195 10 30 BDEERN C=CCN1C(=S)N=NC1c1cnn(CC)c1 ZINC000040539348 188256392 /nfs/dbraw/zinc/25/63/92/188256392.db2.gz YFIJIAJTXIHAFA-UHFFFAOYSA-N 0 0 235.316 1.636 10 30 BDEERN CC(=O)O/N=C/c1c(Cl)nc2sccn12 ZINC000000166585 188272440 /nfs/dbraw/zinc/27/24/40/188272440.db2.gz IPQYXNLNDLHWAC-ONNFQVAWSA-N 0 0 243.675 1.946 10 30 BDEERN C=C[C@@H](O)[C@@H](O)/C=C/C#CC#C/C=C/C ZINC000140098020 188280296 /nfs/dbraw/zinc/28/02/96/188280296.db2.gz JBNSKDKKTWMOEL-PVJRTYGISA-N 0 0 202.253 1.033 10 30 BDEERN N#CCN(CC#N)C(=O)c1ccc(N)cc1Cl ZINC000019405402 188281204 /nfs/dbraw/zinc/28/12/04/188281204.db2.gz UBGWRABQGCUVQO-UHFFFAOYSA-N 0 0 248.673 1.412 10 30 BDEERN COc1ccc(C)c2c1ccnc2C(N)=NO ZINC000521400929 363214523 /nfs/dbraw/zinc/21/45/23/363214523.db2.gz HEFUPQJICGVZMM-UHFFFAOYSA-N 0 0 231.255 1.646 10 30 BDEERN C/C(=N\O)c1cc(C)ccc1OC[C@@H](C)O ZINC000037688063 188287693 /nfs/dbraw/zinc/28/76/93/188287693.db2.gz KWDHHIAPFWVJEW-YPJZTRPGSA-N 0 0 223.272 1.953 10 30 BDEERN N#Cc1cccc(-c2ncccc2CO)n1 ZINC000072204201 188288174 /nfs/dbraw/zinc/28/81/74/188288174.db2.gz OKBAPUKZJQAVLG-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN Cc1nnc(Sc2ncc(N)cc2C#N)s1 ZINC000037759456 188288263 /nfs/dbraw/zinc/28/82/63/188288263.db2.gz BMCLLLXCVGDMON-UHFFFAOYSA-N 0 0 249.324 1.847 10 30 BDEERN COc1ccc2[nH]c(C#N)c(C=O)c2c1 ZINC000082383420 188293765 /nfs/dbraw/zinc/29/37/65/188293765.db2.gz TXILGILQYFTIDK-UHFFFAOYSA-N 0 0 200.197 1.861 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N1CCCC[C@H]1CO ZINC000044824156 188296816 /nfs/dbraw/zinc/29/68/16/188296816.db2.gz UQRLSHKVOSVDKF-QWRGUYRKSA-N 0 0 224.304 1.156 10 30 BDEERN CC(C)[C@H](C#N)C(=O)NCc1ccncc1 ZINC000044813783 188297053 /nfs/dbraw/zinc/29/70/53/188297053.db2.gz JKARBYADRKULMD-NSHDSACASA-N 0 0 217.272 1.494 10 30 BDEERN Cn1cc(C#N)c(=O)c2cc(F)ccc21 ZINC000072237012 188306736 /nfs/dbraw/zinc/30/67/36/188306736.db2.gz YRSPWXALCBMIFL-UHFFFAOYSA-N 0 0 202.188 1.549 10 30 BDEERN N#CCCCN1CCN(Cc2ccon2)CC1 ZINC000075843580 353329674 /nfs/dbraw/zinc/32/96/74/353329674.db2.gz VIVLSDABIRQFDP-UHFFFAOYSA-N 0 0 234.303 1.096 10 30 BDEERN C/C(=N\O)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000098210079 188322403 /nfs/dbraw/zinc/32/24/03/188322403.db2.gz XHJCYRIQWZMLHM-UQRISPGASA-N 0 0 234.299 1.738 10 30 BDEERN N#Cc1cc([N+](=O)[O-])c(OC2CC2)cn1 ZINC000095736511 188319698 /nfs/dbraw/zinc/31/96/98/188319698.db2.gz YUXWSDPWEBOUGO-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CC[C@H](C)C1 ZINC000232751344 353355664 /nfs/dbraw/zinc/35/56/64/353355664.db2.gz GQEJNWMBQANFKQ-DTWKUNHWSA-N 0 0 201.335 1.809 10 30 BDEERN C#CCOc1ccc(C(=O)N[C@@H]2C[C@@H]2C)cc1 ZINC000163442235 353351355 /nfs/dbraw/zinc/35/13/55/353351355.db2.gz WAEVJUDVMYAVJP-GXFFZTMASA-N 0 0 229.279 1.837 10 30 BDEERN C#CCOc1ccc(C(C)=O)cc1OC ZINC000019485994 188349641 /nfs/dbraw/zinc/34/96/41/188349641.db2.gz UXXGJLWGTSXHPU-UHFFFAOYSA-N 0 0 204.225 1.910 10 30 BDEERN CC(C)COc1ccc(/C(N)=N/O)cn1 ZINC000019486672 188350251 /nfs/dbraw/zinc/35/02/51/188350251.db2.gz MYXJPWKRCQGHRA-UHFFFAOYSA-N 0 0 209.249 1.211 10 30 BDEERN N#Cc1ccc(-n2nnc(-c3ccccc3)n2)nc1 ZINC000019817882 188350427 /nfs/dbraw/zinc/35/04/27/188350427.db2.gz PCZKGVVABUJMJJ-UHFFFAOYSA-N 0 0 248.249 1.596 10 30 BDEERN C#CCCCCC(=O)NCCn1cc(C)cn1 ZINC000180196255 353383242 /nfs/dbraw/zinc/38/32/42/353383242.db2.gz SGGMPPHOQWVHLZ-UHFFFAOYSA-N 0 0 233.315 1.501 10 30 BDEERN C#CCNC(=O)[C@H](C)N[C@@H](C)c1ccc(C)o1 ZINC000037980992 188353778 /nfs/dbraw/zinc/35/37/78/188353778.db2.gz RUKNAAZTIPDSCC-QWRGUYRKSA-N 0 0 234.299 1.377 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000231318943 188363593 /nfs/dbraw/zinc/36/35/93/188363593.db2.gz OLOPRRXYQNPKED-CMPLNLGQSA-N 0 0 246.314 1.620 10 30 BDEERN C=CCNC(=O)[C@@H](C)N[C@@H](C)c1ccc(C)o1 ZINC000037978108 166382218 /nfs/dbraw/zinc/38/22/18/166382218.db2.gz DYKQEQHYGMXPJR-WDEREUQCSA-N 0 0 236.315 1.929 10 30 BDEERN C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1C=O ZINC000034310005 188399193 /nfs/dbraw/zinc/39/91/93/188399193.db2.gz KDDCJBFJUBOMOR-BDAKNGLRSA-N 0 0 243.303 1.946 10 30 BDEERN C#CCS(=O)(=O)Cc1ccc(C)cc1 ZINC000075492623 188403382 /nfs/dbraw/zinc/40/33/82/188403382.db2.gz MRMWVKUHYITBSM-UHFFFAOYSA-N 0 0 208.282 1.543 10 30 BDEERN COC[C@H]1C[C@H](C#N)CN1C(=O)OC(C)(C)C ZINC000116180156 324185506 /nfs/dbraw/zinc/18/55/06/324185506.db2.gz IAMHBYJCUZOYSI-NXEZZACHSA-N 0 0 240.303 1.782 10 30 BDEERN N#Cc1cnccc1N1CC[C@H](CCO)C1 ZINC000399038378 353707580 /nfs/dbraw/zinc/70/75/80/353707580.db2.gz PECUZXIJNYWBIU-SNVBAGLBSA-N 0 0 217.272 1.162 10 30 BDEERN N#CC1(C(=O)NCc2cn[nH]c2)CCCC1 ZINC000044766862 181028926 /nfs/dbraw/zinc/02/89/26/181028926.db2.gz ITXCXTMWDMELHE-UHFFFAOYSA-N 0 0 218.260 1.110 10 30 BDEERN N#CCCNC(=O)[C@H]1Cc2ccccc2N1 ZINC000077488158 181038318 /nfs/dbraw/zinc/03/83/18/181038318.db2.gz FSWOJYNOQMNTTN-LLVKDONJSA-N 0 0 215.256 1.053 10 30 BDEERN N#CCN(CC#N)c1ccc(CO)cc1 ZINC000034956798 181040791 /nfs/dbraw/zinc/04/07/91/181040791.db2.gz DDFCPEXNDBFHCI-UHFFFAOYSA-N 0 0 201.229 1.032 10 30 BDEERN N#CCN(CC#N)Cc1ccc(Cl)cc1N ZINC000050442863 181040354 /nfs/dbraw/zinc/04/03/54/181040354.db2.gz SNKYDKUYTHOOBJ-UHFFFAOYSA-N 0 0 234.690 1.771 10 30 BDEERN N#CCN(CC#N)Cc1cccc(C#N)c1 ZINC000019425214 181040429 /nfs/dbraw/zinc/04/04/29/181040429.db2.gz YWBHAYDCGAWRNJ-UHFFFAOYSA-N 0 0 210.240 1.407 10 30 BDEERN C[C@@H](S)C(=O)Nc1cncc(F)c1 ZINC000301008966 363290251 /nfs/dbraw/zinc/29/02/51/363290251.db2.gz ZUIHYSWWCYASPQ-RXMQYKEDSA-N 0 0 200.238 1.478 10 30 BDEERN N#CCc1noc(-c2ccc(C#N)cc2)n1 ZINC000073641351 181051103 /nfs/dbraw/zinc/05/11/03/181051103.db2.gz UAIGRNLFPXLKDV-UHFFFAOYSA-N 0 0 210.196 1.674 10 30 BDEERN N#C[C@@H](N)CCN1CCc2ccccc21 ZINC000062368354 181055617 /nfs/dbraw/zinc/05/56/17/181055617.db2.gz BBXWNRJWLKXZFB-NSHDSACASA-N 0 0 201.273 1.290 10 30 BDEERN N#C[C@@H](N)CSc1nc2ccccc2[nH]1 ZINC000045364035 181056406 /nfs/dbraw/zinc/05/64/06/181056406.db2.gz XCIOVLAABMKEEN-SSDOTTSWSA-N 0 0 218.285 1.506 10 30 BDEERN N#C[C@@H](NCc1cccs1)[C@H]1CCOC1 ZINC000037939606 181057477 /nfs/dbraw/zinc/05/74/77/181057477.db2.gz CMAYTXGRQCQWOW-GXSJLCMTSA-N 0 0 222.313 1.766 10 30 BDEERN N#C[C@H](N)CCn1ncc2ccccc21 ZINC000062440823 181064714 /nfs/dbraw/zinc/06/47/14/181064714.db2.gz HXQXJQLUIXZDDH-SNVBAGLBSA-N 0 0 200.245 1.277 10 30 BDEERN N#C[C@H](N)COc1ccc2c(c1)CCC2 ZINC000019665923 181064807 /nfs/dbraw/zinc/06/48/07/181064807.db2.gz BVDYXOVJTKOVDV-NSHDSACASA-N 0 0 202.257 1.405 10 30 BDEERN N#C[C@H](N)CO[C@@H]1CCCc2ccccc21 ZINC000045325963 181064898 /nfs/dbraw/zinc/06/48/98/181064898.db2.gz VOJZKRPXOPUXMQ-WCQYABFASA-N 0 0 216.284 1.931 10 30 BDEERN N#C[C@H](NCCO)c1cc(F)c(F)c(F)c1 ZINC000062712809 181065711 /nfs/dbraw/zinc/06/57/11/181065711.db2.gz MHLZBVDPWWNCIG-VIFPVBQESA-N 0 0 230.189 1.250 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1N1CCCC[C@@H]1C(N)=O ZINC000042404908 181058495 /nfs/dbraw/zinc/05/84/95/181058495.db2.gz TXFBIMHKOAGCHI-QJPTWQEYSA-N 0 0 235.331 1.409 10 30 BDEERN N#C[C@@H]1CCC(=O)N1Cc1cccs1 ZINC000011727411 181058640 /nfs/dbraw/zinc/05/86/40/181058640.db2.gz OZXJQWMVHKYNSG-QMMMGPOBSA-N 0 0 206.270 1.763 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cncs1 ZINC000061892637 181059640 /nfs/dbraw/zinc/05/96/40/181059640.db2.gz JKNJKQZIWHDXJM-WPRPVWTQSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cc(C2CC2)on1 ZINC000334570817 354098578 /nfs/dbraw/zinc/09/85/78/354098578.db2.gz VCRJDXZQCTTXBR-UWVGGRQHSA-N 0 0 245.282 1.974 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1csc(N)n1 ZINC000061890407 181069102 /nfs/dbraw/zinc/06/91/02/181069102.db2.gz LVGFJNORUGQXQM-RQJHMYQMSA-N 0 0 236.300 1.147 10 30 BDEERN N#C[C@H]1CCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000043639530 181070084 /nfs/dbraw/zinc/07/00/84/181070084.db2.gz HVLOXYLHXJQCCP-HTQZYQBOSA-N 0 0 206.205 1.656 10 30 BDEERN N#C[C@](N)(CN1CCCC1)c1ccccc1 ZINC000045178845 181070735 /nfs/dbraw/zinc/07/07/35/181070735.db2.gz AYMRUMVTUJSIPG-ZDUSSCGKSA-N 0 0 215.300 1.460 10 30 BDEERN N#Cc1cc(Br)cc(N)c1O ZINC000095933465 181081690 /nfs/dbraw/zinc/08/16/90/181081690.db2.gz ACSSMNVQNSSHKN-UHFFFAOYSA-N 0 0 213.034 1.609 10 30 BDEERN N#Cc1cc(C(=O)N[C@H]2CCCC[C@H]2CO)c[nH]1 ZINC000181307440 181084300 /nfs/dbraw/zinc/08/43/00/181084300.db2.gz SDBKCFZFQCWCOU-CABZTGNLSA-N 0 0 247.298 1.167 10 30 BDEERN N#Cc1cc(C(=O)NC[C@@H]2CCCC[C@@H]2O)c[nH]1 ZINC000181309439 181084321 /nfs/dbraw/zinc/08/43/21/181084321.db2.gz QEALMHLHLXBVDV-CABZTGNLSA-N 0 0 247.298 1.167 10 30 BDEERN N#Cc1cc(NC2CCC(O)CC2)ccn1 ZINC000061811564 181090859 /nfs/dbraw/zinc/09/08/59/181090859.db2.gz RCYGXSCYTLBDAI-UHFFFAOYSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1ccc(C(=O)N2CCn3ccnc3C2)o1 ZINC000336378907 181097772 /nfs/dbraw/zinc/09/77/72/181097772.db2.gz QGTNCRGJOMGDBT-UHFFFAOYSA-N 0 0 242.238 1.004 10 30 BDEERN C=CCNC(=O)[C@H]1CCC[C@@H]1C(=O)NCC=C ZINC000152997172 166389731 /nfs/dbraw/zinc/38/97/31/166389731.db2.gz XINWTIJIJVVWKW-QWRGUYRKSA-N 0 0 236.315 1.007 10 30 BDEERN N#Cc1ccc(CSC[C@@H](O)CO)cc1F ZINC000358538203 181111119 /nfs/dbraw/zinc/11/11/19/181111119.db2.gz DDFMDBOIHPNBRL-JTQLQIEISA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(CSC[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000019427209 181110757 /nfs/dbraw/zinc/11/07/57/181110757.db2.gz UWZYECUVKKZVAL-SNVBAGLBSA-N 0 0 236.296 1.203 10 30 BDEERN N#Cc1ccc(NC(=O)c2ccc(N)nc2)cc1 ZINC000050699408 181119400 /nfs/dbraw/zinc/11/94/00/181119400.db2.gz CQLZZMALHLHGDI-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1ccc([C@@H]2NC(=O)[C@@H]3CCCCN23)s1 ZINC000176444965 181129789 /nfs/dbraw/zinc/12/97/89/181129789.db2.gz BNLLGSWOKUXCMU-GXSJLCMTSA-N 0 0 247.323 1.603 10 30 BDEERN N#Cc1cccc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000086015077 181141575 /nfs/dbraw/zinc/14/15/75/181141575.db2.gz OFJVTSAOUVZSGZ-JQWIXIFHSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1cccc(OC2CC2)c1C(N)=O ZINC000095736219 181142799 /nfs/dbraw/zinc/14/27/99/181142799.db2.gz ZGJQCTQBEZPEJL-UHFFFAOYSA-N 0 0 202.213 1.198 10 30 BDEERN N#Cc1ccccc1N[C@H]1CCC[C@@H]1O ZINC000037689879 181149189 /nfs/dbraw/zinc/14/91/89/181149189.db2.gz NGKCSXOGZDMTTB-RYUDHWBXSA-N 0 0 202.257 1.884 10 30 BDEERN N#Cc1ccnc(N2CCC3(CCC3)C2)n1 ZINC000297616322 181155298 /nfs/dbraw/zinc/15/52/98/181155298.db2.gz WBHVAHBXKLLDTK-UHFFFAOYSA-N 0 0 214.272 1.729 10 30 BDEERN N#Cc1ccnc(NC2CCC(O)CC2)c1 ZINC000037007742 181156297 /nfs/dbraw/zinc/15/62/97/181156297.db2.gz BQQKZPDRPUTPSB-UHFFFAOYSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCC[C@H]3OCC[C@@H]32)n1 ZINC000297567257 181157215 /nfs/dbraw/zinc/15/72/15/181157215.db2.gz RXBSXWHAOPNROG-IJLUTSLNSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1cn(CCc2ccccc2)nc1N ZINC000039039866 181161360 /nfs/dbraw/zinc/16/13/60/181161360.db2.gz ZSAXYRYNTXXFRN-UHFFFAOYSA-N 0 0 212.256 1.580 10 30 BDEERN N#Cc1cnc(NC2CCC(O)CC2)cn1 ZINC000070581142 181162440 /nfs/dbraw/zinc/16/24/40/181162440.db2.gz KAMLYDXOFBIPDS-UHFFFAOYSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1nc(CCc2ccco2)oc1N ZINC000077297380 181168385 /nfs/dbraw/zinc/16/83/85/181168385.db2.gz XDOZSVMLWUATKG-UHFFFAOYSA-N 0 0 203.201 1.507 10 30 BDEERN N#Cc1nc(CCc2ccccc2)oc1N ZINC000077305479 181168059 /nfs/dbraw/zinc/16/80/59/181168059.db2.gz JCAQGVNCSPSWJN-UHFFFAOYSA-N 0 0 213.240 1.914 10 30 BDEERN N#Cc1nc(NCC2CC2)ccc1[N+](=O)[O-] ZINC000236420245 181168221 /nfs/dbraw/zinc/16/82/21/181168221.db2.gz GBUYEYACBZRGIR-UHFFFAOYSA-N 0 0 218.216 1.683 10 30 BDEERN N#Cc1nccnc1-n1ccc(C(F)(F)F)n1 ZINC000054379524 181173022 /nfs/dbraw/zinc/17/30/22/181173022.db2.gz QWBFKXZDIHAVFJ-UHFFFAOYSA-N 0 0 239.160 1.553 10 30 BDEERN N#Cc1nccnc1NC1(CO)CCCCC1 ZINC000054378396 181174339 /nfs/dbraw/zinc/17/43/39/181174339.db2.gz RNGJJQHENJBXIP-UHFFFAOYSA-N 0 0 232.287 1.455 10 30 BDEERN N#Cc1nccnc1Nc1ccc(N)cc1 ZINC000054376868 181175485 /nfs/dbraw/zinc/17/54/85/181175485.db2.gz MCHQOXKXNBIGGB-UHFFFAOYSA-N 0 0 211.228 1.674 10 30 BDEERN N#Cc1nccnc1Oc1ccc(N)cc1F ZINC000054378466 181174950 /nfs/dbraw/zinc/17/49/50/181174950.db2.gz SRXDIRRZLHUHHB-UHFFFAOYSA-N 0 0 230.202 1.862 10 30 BDEERN N/C(=N/O)c1ccc(Sc2ccncn2)nc1 ZINC000104189577 181179299 /nfs/dbraw/zinc/17/92/99/181179299.db2.gz RLQYVNKBAAGPSK-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN N/C(=N/O)c1ccccc1N1CCCOCC1 ZINC000061918791 181179604 /nfs/dbraw/zinc/17/96/04/181179604.db2.gz RTMYLLQKZDBTPO-UHFFFAOYSA-N 0 0 235.287 1.008 10 30 BDEERN N/C(=N/O)c1ccccc1CO[C@@H]1CCOC1 ZINC000104115812 181179908 /nfs/dbraw/zinc/17/99/08/181179908.db2.gz NVEWCZFNSQIPLI-SNVBAGLBSA-N 0 0 236.271 1.087 10 30 BDEERN N/C(=N\O)c1ccc(OC2CCCCC2)nc1 ZINC000019425846 181181131 /nfs/dbraw/zinc/18/11/31/181181131.db2.gz AQUYZIHJTLMUTN-UHFFFAOYSA-N 0 0 235.287 1.888 10 30 BDEERN N/C(COc1ccc(Br)cc1)=N\O ZINC000019441051 181184481 /nfs/dbraw/zinc/18/44/81/181184481.db2.gz SOSZSOFHFVHKRY-UHFFFAOYSA-N 0 0 245.076 1.574 10 30 BDEERN N/C(=N\O)c1ccc(OCc2ccco2)cc1 ZINC000019866131 181181754 /nfs/dbraw/zinc/18/17/54/181181754.db2.gz CKQXDLWNZPDOBU-UHFFFAOYSA-N 0 0 232.239 1.953 10 30 BDEERN N/C(CC(=O)Nc1ccc2ncccc2c1)=N\O ZINC000054109630 181182210 /nfs/dbraw/zinc/18/22/10/181182210.db2.gz IGEKXTVZSLTXRX-UHFFFAOYSA-N 0 0 244.254 1.310 10 30 BDEERN N/C(CCCOc1ccccc1F)=N\O ZINC000019510090 181182421 /nfs/dbraw/zinc/18/24/21/181182421.db2.gz FWFJZYYDHICDBO-UHFFFAOYSA-N 0 0 212.224 1.731 10 30 BDEERN N/C(CCCOc1cccc([N+](=O)[O-])c1)=N\O ZINC000038080364 181182571 /nfs/dbraw/zinc/18/25/71/181182571.db2.gz WGTMDKWZXBHQED-UHFFFAOYSA-N 0 0 239.231 1.500 10 30 BDEERN N/C(C[C@@H](c1ccccc1)N1CCOCC1)=N\O ZINC000055020732 181183447 /nfs/dbraw/zinc/18/34/47/181183447.db2.gz LYEKJQJWGTYFEL-LBPRGKRZSA-N 0 0 249.314 1.196 10 30 BDEERN C(=NN[C@H]1CCSC1)[C@H]1CCSC1 ZINC000308348183 355364632 /nfs/dbraw/zinc/36/46/32/355364632.db2.gz WVKZZRQRRZUZFX-BDAKNGLRSA-N 0 0 216.375 1.820 10 30 BDEERN N#Cc1cnccc1N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000399140901 355769521 /nfs/dbraw/zinc/76/95/21/355769521.db2.gz UXUTYKNFZHALOW-LOWVWBTDSA-N 0 0 243.310 1.550 10 30 BDEERN Cc1cc(N(C)C[C@@H](C)O)c(C#N)c(C)n1 ZINC000087975091 356380806 /nfs/dbraw/zinc/38/08/06/356380806.db2.gz BXVQORRCTWJJPE-SECBINFHSA-N 0 0 219.288 1.387 10 30 BDEERN Cc1nnsc1CN[C@@H]1CCC[C@@H]1C#N ZINC000384159326 356426725 /nfs/dbraw/zinc/42/67/25/356426725.db2.gz JHWMGFZUBJTDRE-RKDXNWHRSA-N 0 0 222.317 1.628 10 30 BDEERN C=C(Cl)CNC(=O)c1csc(N)n1 ZINC000167952460 356484129 /nfs/dbraw/zinc/48/41/29/356484129.db2.gz WUEAYXGFHYVPRO-UHFFFAOYSA-N 0 0 217.681 1.208 10 30 BDEERN COc1ccc2cc(C#N)c(=O)[nH]c2c1OC ZINC000675068249 538495673 /nfs/dbraw/zinc/49/56/73/538495673.db2.gz VKISTFRZBNSPGK-UHFFFAOYSA-N 0 0 230.223 1.829 10 30 BDEERN CCC[C@H](C#N)N1C(=O)c2ccccc2C1=O ZINC000040365920 356674401 /nfs/dbraw/zinc/67/44/01/356674401.db2.gz HFYHOPQCACGTCH-SECBINFHSA-N 0 0 228.251 1.975 10 30 BDEERN CC(C)(C#N)CCn1cccc(N)c1=O ZINC000083638974 538514864 /nfs/dbraw/zinc/51/48/64/538514864.db2.gz YWTAHQBEAVLEFB-UHFFFAOYSA-N 0 0 205.261 1.370 10 30 BDEERN C#Cc1ccccc1NC(=O)NCCOC ZINC000675078358 538515280 /nfs/dbraw/zinc/51/52/80/538515280.db2.gz FDRJGOCAABOYAH-UHFFFAOYSA-N 0 0 218.256 1.436 10 30 BDEERN CCOC(=O)C#Cc1cc(F)ccc1N ZINC000675078676 538516685 /nfs/dbraw/zinc/51/66/85/538516685.db2.gz IPPRDSCJHSPRAK-UHFFFAOYSA-N 0 0 207.204 1.323 10 30 BDEERN CC(C)(C)OC(=O)N1CC2(C1)OC=CC2=O ZINC000675079021 538517484 /nfs/dbraw/zinc/51/74/84/538517484.db2.gz PCYKGIBGQLZLNN-UHFFFAOYSA-N 0 0 225.244 1.089 10 30 BDEERN CCOC(=O)C#Cc1ccc(N)cc1Cl ZINC000675078974 538518143 /nfs/dbraw/zinc/51/81/43/538518143.db2.gz ONOMPNUCVAHBIZ-UHFFFAOYSA-N 0 0 223.659 1.837 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCO[C@@H](CC)C2 ZINC000084324691 538530916 /nfs/dbraw/zinc/53/09/16/538530916.db2.gz ZBLXHRDNKVCZOH-QXEWZRGKSA-N 0 0 214.261 1.276 10 30 BDEERN COC(=O)[C@@]1(C)O[C@]1(C)Cc1ccccc1 ZINC000085658129 538544181 /nfs/dbraw/zinc/54/41/81/538544181.db2.gz XCHYDONJNPMRPC-CHWSQXEVSA-N 0 0 220.268 1.950 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]12CCCOCC2 ZINC000086166089 538551842 /nfs/dbraw/zinc/55/18/42/538551842.db2.gz YZDUQRBYWVIJAH-NWDGAFQWSA-N 0 0 228.288 1.668 10 30 BDEERN N#CCC1(Cn2cccc(N)c2=O)CC1 ZINC000083854505 538525771 /nfs/dbraw/zinc/52/57/71/538525771.db2.gz XACDYXPAKLEQTC-UHFFFAOYSA-N 0 0 203.245 1.124 10 30 BDEERN C=CCNC(=O)[C@@H](C)N[C@@H](C)c1ncc(C)o1 ZINC000230641661 357543209 /nfs/dbraw/zinc/54/32/09/357543209.db2.gz YJRXDZIXERMDGH-ZJUUUORDSA-N 0 0 237.303 1.324 10 30 BDEERN CCCN(CC)C[C@]1(C#N)C[C@H]1S(C)(=O)=O ZINC000685948410 538891014 /nfs/dbraw/zinc/89/10/14/538891014.db2.gz MWKZAYXKIXRCNG-GHMZBOCLSA-N 0 0 244.360 1.045 10 30 BDEERN Cc1cc(C#CC(=O)OC(C)(C)C)cnn1 ZINC000685952902 538894606 /nfs/dbraw/zinc/89/46/06/538894606.db2.gz FRYWODNGAFMOJE-UHFFFAOYSA-N 0 0 218.256 1.478 10 30 BDEERN C=CCN[C@@H](C(=O)OC)c1cccc(OC)c1 ZINC000051961180 358104683 /nfs/dbraw/zinc/10/46/83/358104683.db2.gz JZNJPIPJPULJIL-GFCCVEGCSA-N 0 0 235.283 1.685 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(C#N)cc1 ZINC000052290267 358157574 /nfs/dbraw/zinc/15/75/74/358157574.db2.gz QHQIRVASQLDBGK-KCJUWKMLSA-N 0 0 200.241 1.696 10 30 BDEERN C=CC[C@]1([NH3+])c2cc(F)ccc2N(C)C1=O ZINC000584630892 358248279 /nfs/dbraw/zinc/24/82/79/358248279.db2.gz HEJKKAKZGUXIRJ-LBPRGKRZSA-N 0 0 220.247 1.532 10 30 BDEERN C=C(C#C/C=C\COC(C)=O)CCCO ZINC000584611909 358275601 /nfs/dbraw/zinc/27/56/01/358275601.db2.gz PHUHCKNVYSOSJO-HYXAFXHYSA-N 0 0 208.257 1.438 10 30 BDEERN N#CCN1CC2(c3ccccc3)CCN1CC2 ZINC000584614415 358278813 /nfs/dbraw/zinc/27/88/13/358278813.db2.gz JWUTXZMCBSDYPC-UHFFFAOYSA-N 0 0 227.311 1.774 10 30 BDEERN C=C(C)[C@H](CC=O)CC[C@](C)(O)OC ZINC000584608990 358269836 /nfs/dbraw/zinc/26/98/36/358269836.db2.gz PVBXGSRZHWEOGC-WDEREUQCSA-N 0 0 200.278 1.903 10 30 BDEERN CO/N=C(\C)c1ccc(OC)cc1[N+](=O)[O-] ZINC000584609332 358270625 /nfs/dbraw/zinc/27/06/25/358270625.db2.gz IORBFYXJWGXJTR-YRNVUSSQSA-N 0 0 224.216 1.974 10 30 BDEERN CC(=O)C=CCCC1(C)C(=O)CCC1=O ZINC000584609883 358271981 /nfs/dbraw/zinc/27/19/81/358271981.db2.gz LIEBGXSUQZXEKG-HWKANZROSA-N 0 0 208.257 1.850 10 30 BDEERN C=CCOC(=O)[C@@H](C)C(=O)C=C(C)OC ZINC000584610066 358272464 /nfs/dbraw/zinc/27/24/64/358272464.db2.gz NHYJFWICNZUUQX-FLOXNTQESA-N 0 0 212.245 1.471 10 30 BDEERN COC(=O)C=NNc1ccc(OC)cc1 ZINC000584610122 358272552 /nfs/dbraw/zinc/27/25/52/358272552.db2.gz JQPORJCGLBZPLM-YRNVUSSQSA-N 0 0 208.217 1.266 10 30 BDEERN C=CCOC(=O)CC(=O)OCc1ccccc1 ZINC000584650399 358305096 /nfs/dbraw/zinc/30/50/96/358305096.db2.gz GWPKBUQCGBMRPS-UHFFFAOYSA-N 0 0 234.251 1.849 10 30 BDEERN COc1cccc(C(=O)N(O)C(C)C)c1 ZINC000584652108 358307222 /nfs/dbraw/zinc/30/72/22/358307222.db2.gz ILUZTCJTEAZIAG-UHFFFAOYSA-N 0 0 209.245 1.935 10 30 BDEERN C#C[C@](O)(c1ccccc1)C1(C#N)COC1 ZINC000584631703 358314171 /nfs/dbraw/zinc/31/41/71/358314171.db2.gz LYQNZCBWPLJDRQ-ZDUSSCGKSA-N 0 0 213.236 1.048 10 30 BDEERN CO[C@]12C=CC(=O)C[C@H]1[C@@H](C=O)CCC2 ZINC000584659535 358311306 /nfs/dbraw/zinc/31/13/06/358311306.db2.gz QIFQRKDURDXOOH-ADEWGFFLSA-N 0 0 208.257 1.516 10 30 BDEERN C[C@@H]1COCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000310069635 358442748 /nfs/dbraw/zinc/44/27/48/358442748.db2.gz YWGJOLICVXPYHS-WISYIIOYSA-N 0 0 236.315 1.467 10 30 BDEERN Cc1cnccc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000310263564 358443388 /nfs/dbraw/zinc/44/33/88/358443388.db2.gz LXNSTBPXSASODY-CMPLNLGQSA-N 0 0 229.283 1.812 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@H]1CCO[C@H]1C ZINC000300225373 358569453 /nfs/dbraw/zinc/56/94/53/358569453.db2.gz JJVIUQSHQAWMNT-CIUDSAMLSA-N 0 0 217.334 1.234 10 30 BDEERN C[C@H](S)C(=O)N1C[C@H](C)CC[C@H]1C ZINC000300225355 358569645 /nfs/dbraw/zinc/56/96/45/358569645.db2.gz IZYQYVJUGNBHOA-HLTSFMKQSA-N 0 0 201.335 1.952 10 30 BDEERN C#C[C@H](Cc1c(F)cccc1Cl)NN ZINC000169096716 358736991 /nfs/dbraw/zinc/73/69/91/358736991.db2.gz SCHTXKQBBNOKSC-SSDOTTSWSA-N 0 0 212.655 1.487 10 30 BDEERN Cc1ncc(C#N)c(S[C@@H](C)CO)n1 ZINC000306151043 358914442 /nfs/dbraw/zinc/91/44/42/358914442.db2.gz CXLUABVEAMGKTL-LURJTMIESA-N 0 0 209.274 1.130 10 30 BDEERN C#CCON=c1cc(Br)[nH]c(C)n1 ZINC000306153659 358922283 /nfs/dbraw/zinc/92/22/83/358922283.db2.gz BCTCMKTVPNMISV-UHFFFAOYSA-N 0 0 242.076 1.524 10 30 BDEERN Cn1nnc(Br)c1C1=CCCC1=O ZINC000306157244 358948634 /nfs/dbraw/zinc/94/86/34/358948634.db2.gz JPSVVGHVAHOCSJ-UHFFFAOYSA-N 0 0 242.076 1.324 10 30 BDEERN CC[C@H](S)C(=O)N[C@@H]1CCCSC1 ZINC000306158897 358952986 /nfs/dbraw/zinc/95/29/86/358952986.db2.gz DSIZJOLPGUEVCX-SFYZADRCSA-N 0 0 219.375 1.707 10 30 BDEERN C#CCON=c1cccc(Br)[nH]1 ZINC000306280958 359512390 /nfs/dbraw/zinc/51/23/90/359512390.db2.gz UYUWGYQQOWIAJD-UHFFFAOYSA-N 0 0 227.061 1.821 10 30 BDEERN CC1(C)CC[C@H]1NC(=O)C#CBr ZINC000306296533 359541686 /nfs/dbraw/zinc/54/16/86/359541686.db2.gz DSARRZFSXISJOY-SSDOTTSWSA-N 0 0 230.105 1.647 10 30 BDEERN O=C(C#CBr)NC[C@@H]1CC=CCC1 ZINC000306312644 359593357 /nfs/dbraw/zinc/59/33/57/359593357.db2.gz LFCNWAJIWSRVOW-SECBINFHSA-N 0 0 242.116 1.815 10 30 BDEERN N#Cc1cnn(-c2ccncc2Cl)c1 ZINC000306319039 359601464 /nfs/dbraw/zinc/60/14/64/359601464.db2.gz IJMYWABBESVCEI-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN C[C@H](CCO)Nc1c(Cl)nsc1C#N ZINC000306352014 359677694 /nfs/dbraw/zinc/67/76/94/359677694.db2.gz YVKSBFHYYFAXCP-RXMQYKEDSA-N 0 0 231.708 1.851 10 30 BDEERN C#CC(=O)c1ccc(N)cc1Br ZINC000306392660 359759819 /nfs/dbraw/zinc/75/98/19/359759819.db2.gz CRKOCAGJRKMBDQ-UHFFFAOYSA-N 0 0 224.057 1.847 10 30 BDEERN CS(=O)(=O)OCCc1ccc(Cl)cc1 ZINC000039344284 359753275 /nfs/dbraw/zinc/75/32/75/359753275.db2.gz STSXDNBXEPNZST-UHFFFAOYSA-N 0 0 234.704 1.859 10 30 BDEERN C=C(C(=O)c1cnsn1)C(F)(F)F ZINC000306451580 360034796 /nfs/dbraw/zinc/03/47/96/360034796.db2.gz CQLUANSEBSFQKQ-UHFFFAOYSA-N 0 0 208.164 1.839 10 30 BDEERN N/C(=N/O)c1cscc1Br ZINC000306472158 360100403 /nfs/dbraw/zinc/10/04/03/360100403.db2.gz COIWZBYBUMKHKS-UHFFFAOYSA-N 0 0 221.079 1.605 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)no1 ZINC000090253644 360067597 /nfs/dbraw/zinc/06/75/97/360067597.db2.gz BTKSJCIRXZUVBG-BDAKNGLRSA-N 0 0 219.244 1.405 10 30 BDEERN Cc1ccc(O)c(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000091995384 360144911 /nfs/dbraw/zinc/14/49/11/360144911.db2.gz FHFDLDVFAFVLHH-MNOVXSKESA-N 0 0 231.299 1.878 10 30 BDEERN C=C(Cl)CNC(=O)Nc1cocn1 ZINC000306474841 360113748 /nfs/dbraw/zinc/11/37/48/360113748.db2.gz WTSHIHUBUFCHML-UHFFFAOYSA-N 0 0 201.613 1.549 10 30 BDEERN C[C@H](C#N)N1CC[S@](=O)C(C)(C)CC1 ZINC000306492634 360219275 /nfs/dbraw/zinc/21/92/75/360219275.db2.gz XTTQFKAICFBUKL-OTYXRUKQSA-N 0 0 214.334 1.131 10 30 BDEERN C=C(c1ncc(F)c(N)n1)C(F)(F)F ZINC000306499611 360240223 /nfs/dbraw/zinc/24/02/23/360240223.db2.gz KDCQNFMQLQKVKR-UHFFFAOYSA-N 0 0 207.130 1.773 10 30 BDEERN CC(C)n1cc([C@@H]2CC(=O)C=CO2)nn1 ZINC000306536884 360401716 /nfs/dbraw/zinc/40/17/16/360401716.db2.gz HYUFSXJNWYPUCQ-JTQLQIEISA-N 0 0 207.233 1.403 10 30 BDEERN CC=CC(=O)c1ncncc1Br ZINC000306539646 360405447 /nfs/dbraw/zinc/40/54/47/360405447.db2.gz VJCLVJHNYSWLKR-UHFFFAOYSA-N 0 0 227.061 1.998 10 30 BDEERN C[C@H](C#N)n1cc(Cl)c([N+](=O)[O-])n1 ZINC000069760140 360407194 /nfs/dbraw/zinc/40/71/94/360407194.db2.gz WSJLLHGIYUZHKO-SCSAIBSYSA-N 0 0 200.585 1.529 10 30 BDEERN O=C(C#CBr)NCc1ccsc1 ZINC000306547679 360417861 /nfs/dbraw/zinc/41/78/61/360417861.db2.gz FVVPHBAGOFVCCR-UHFFFAOYSA-N 0 0 244.113 1.720 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@@H]1CS[C@H](C)C1 ZINC000306559656 360434139 /nfs/dbraw/zinc/43/41/39/360434139.db2.gz AOBMPCLMHUYPAJ-VGMNWLOBSA-N 0 0 233.402 1.951 10 30 BDEERN C[C@H]1C[C@H](NC(=O)CCS)CS1 ZINC000306573865 360462681 /nfs/dbraw/zinc/46/26/81/360462681.db2.gz IKXTVDJPFSBXRD-BQBZGAKWSA-N 0 0 205.348 1.317 10 30 BDEERN C[S@](=O)CC[C@]1(C#N)CCCCC1=O ZINC000306575880 360465007 /nfs/dbraw/zinc/46/50/07/360465007.db2.gz JZJDSWGVSSQFLF-HZMBPMFUSA-N 0 0 213.302 1.408 10 30 BDEERN C[S@@](=O)CC[C@]1(C#N)CCCCC1=O ZINC000306575882 360465186 /nfs/dbraw/zinc/46/51/86/360465186.db2.gz JZJDSWGVSSQFLF-IINYFYTJSA-N 0 0 213.302 1.408 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1[C@H](C)C1(F)F ZINC000306604661 360531189 /nfs/dbraw/zinc/53/11/89/360531189.db2.gz OSSSSZFVCPZGLD-NTSWFWBYSA-N 0 0 209.623 1.756 10 30 BDEERN C[C@H]1NCCC[C@@]1(C#N)NCc1ccccc1 ZINC000306608799 360565138 /nfs/dbraw/zinc/56/51/38/360565138.db2.gz JMZVQUSHGQDCSU-OCCSQVGLSA-N 0 0 229.327 1.810 10 30 BDEERN COC(=O)c1cc(C)c(C#N)c(OC)c1 ZINC000238348743 360910356 /nfs/dbraw/zinc/91/03/56/360910356.db2.gz YAMBZMQTGQOGSM-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN COC(=O)c1cc(F)c(C#N)c(OC)c1 ZINC000238361511 360949081 /nfs/dbraw/zinc/94/90/81/360949081.db2.gz YEAFFGRKKDDFCH-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(OC)c1 ZINC000238389504 360988033 /nfs/dbraw/zinc/98/80/33/360988033.db2.gz IYVTZVPNJKECEC-UHFFFAOYSA-N 0 0 205.213 1.282 10 30 BDEERN COc1ccc(OC(F)(F)F)nc1C#N ZINC000238384810 360989071 /nfs/dbraw/zinc/98/90/71/360989071.db2.gz XKHPKZPOGJCIJR-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#Cc1cc(F)c(OC(F)(F)F)cn1 ZINC000238581163 361160548 /nfs/dbraw/zinc/16/05/48/361160548.db2.gz DGCMHMXMXMJXTC-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)cc1C=O ZINC000238526825 361139569 /nfs/dbraw/zinc/13/95/69/361139569.db2.gz HPTBGRJYQGFXBN-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)c(C=O)c1 ZINC000238547473 361148041 /nfs/dbraw/zinc/14/80/41/361148041.db2.gz HXDDCYYPNVALTD-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1csc(I)n1 ZINC000238587974 361158864 /nfs/dbraw/zinc/15/88/64/361158864.db2.gz SHCFEAAKIXVZHH-UHFFFAOYSA-N 0 0 236.037 1.619 10 30 BDEERN N#CCc1cnc(N)c(OC(F)(F)F)c1 ZINC000238687186 361179193 /nfs/dbraw/zinc/17/91/93/361179193.db2.gz WAADMSLNKREVNB-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#CCc1cncc(O)c1C(F)(F)F ZINC000306625624 361284851 /nfs/dbraw/zinc/28/48/51/361284851.db2.gz HBIFHALJMQHMTR-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN N#CCc1ccc(=O)[nH]c1OC(F)(F)F ZINC000238715237 361371041 /nfs/dbraw/zinc/37/10/41/361371041.db2.gz LATGBXRXTYSGKE-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#CCc1ccc(O)c(OC(F)(F)F)n1 ZINC000238715368 361371052 /nfs/dbraw/zinc/37/10/52/361371052.db2.gz MTQNPCRTBSOSRM-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1nc(CO)ccc1OC(F)(F)F ZINC000238726732 361372205 /nfs/dbraw/zinc/37/22/05/361372205.db2.gz QQMSEJTXCNZOFO-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)c(CO)n1 ZINC000238729949 361372829 /nfs/dbraw/zinc/37/28/29/361372829.db2.gz MLKNOGQEXKRBSR-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN NC1=C(C(=O)C(F)(F)F)C2(CCC2)C1 ZINC000083235859 181336976 /nfs/dbraw/zinc/33/69/76/181336976.db2.gz BXIOJFJVMVIKOU-UHFFFAOYSA-N 0 0 205.179 1.905 10 30 BDEERN N/C(CNc1ccccc1Br)=N\O ZINC000070604285 361614728 /nfs/dbraw/zinc/61/47/28/361614728.db2.gz DBYFBCBWTLBHFA-UHFFFAOYSA-N 0 0 244.092 1.607 10 30 BDEERN CC(F)(F)CC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000328328875 363880123 /nfs/dbraw/zinc/88/01/23/363880123.db2.gz GWUNTWLSQQIPAO-SFYZADRCSA-N 0 0 216.231 1.840 10 30 BDEERN CCOC(=O)C#Cc1c(F)cccc1F ZINC000034622963 541303876 /nfs/dbraw/zinc/30/38/76/541303876.db2.gz PLFIVDIMMWEDIT-UHFFFAOYSA-N 0 0 210.179 1.879 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]1(CC)[C@H]1CCOC1 ZINC000308786149 541326535 /nfs/dbraw/zinc/32/65/35/541326535.db2.gz GCLBWRKUBOMDJL-QXEWZRGKSA-N 0 0 214.261 1.134 10 30 BDEERN COc1cc(C#N)cc(C(F)(F)F)n1 ZINC000214958648 364665780 /nfs/dbraw/zinc/66/57/80/364665780.db2.gz NICXSTIYHCUWEU-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C=C1CCN(c2c(C=O)c(C)nn2C)C1 ZINC000675064909 541466940 /nfs/dbraw/zinc/46/69/40/541466940.db2.gz WMAKNCFGALLPSB-UHFFFAOYSA-N 0 0 205.261 1.307 10 30 BDEERN N#Cc1cc2cc(F)c(F)c(F)c2[nH]c1=O ZINC000011956503 541481135 /nfs/dbraw/zinc/48/11/35/541481135.db2.gz XPRKMHDIILNGMN-UHFFFAOYSA-N 0 0 224.141 1.817 10 30 BDEERN CCOC(=O)[C@]1(CC)OC12CC(OC)C2 ZINC000233729921 541509425 /nfs/dbraw/zinc/50/94/25/541509425.db2.gz JSDVNXCQWKQKNT-RFBVYIQQSA-N 0 0 214.261 1.276 10 30 BDEERN CCOC1CC2(C1)O[C@]2(C(=O)OC)C(C)C ZINC000233734717 541510213 /nfs/dbraw/zinc/51/02/13/541510213.db2.gz VZMSCERCGFDYHW-NHNAUAITSA-N 0 0 228.288 1.522 10 30 BDEERN C[C@H](NC(=O)c1cc(C#N)cn1C)[C@@H]1CCCO1 ZINC000081011193 370839007 /nfs/dbraw/zinc/83/90/07/370839007.db2.gz NXMANBSSFYYQDV-CABZTGNLSA-N 0 0 247.298 1.194 10 30 BDEERN N#Cc1ccc(OC2CCC(=O)CC2)nc1 ZINC000146735184 368308078 /nfs/dbraw/zinc/30/80/78/368308078.db2.gz ZYDNCRKSUYJWRN-UHFFFAOYSA-N 0 0 216.240 1.844 10 30 BDEERN N#Cc1c(CN2CCOCC2)cccc1[N+](=O)[O-] ZINC000142815524 368348500 /nfs/dbraw/zinc/34/85/00/368348500.db2.gz VNEQRUIJKFZVDQ-UHFFFAOYSA-N 0 0 247.254 1.299 10 30 BDEERN C[C@@H](OS(C)(=O)=O)c1ccccn1 ZINC000113985726 368914680 /nfs/dbraw/zinc/91/46/80/368914680.db2.gz MPMSGMIUVPCSSX-SSDOTTSWSA-N 0 0 201.247 1.119 10 30 BDEERN CC1(C)CC(OS(C)(=O)=O)CC(C)(C)O1 ZINC000113459351 368893177 /nfs/dbraw/zinc/89/31/77/368893177.db2.gz GWDSKLPMSVAWLP-UHFFFAOYSA-N 0 0 236.333 1.699 10 30 BDEERN CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C=O ZINC000115769825 369006733 /nfs/dbraw/zinc/00/67/33/369006733.db2.gz KGWICYYYJSWDRU-XHNCKOQMSA-N 0 0 211.261 1.583 10 30 BDEERN CCOC(=O)[C@H](C)N[C@@H]1CCCC[C@@H]1C#N ZINC000054826769 369100846 /nfs/dbraw/zinc/10/08/46/369100846.db2.gz OJEGXPJXPRYTAR-HBNTYKKESA-N 0 0 224.304 1.610 10 30 BDEERN C[C@H]1CCC[C@H](C)N1NC(=O)CS ZINC000215163597 369118617 /nfs/dbraw/zinc/11/86/17/369118617.db2.gz HLZQSEXVXONJGZ-YUMQZZPRSA-N 0 0 202.323 1.210 10 30 BDEERN CC(=O)N1CCCO[C@H](c2cccc(C#N)c2)C1 ZINC000616682306 369110870 /nfs/dbraw/zinc/11/08/70/369110870.db2.gz YCFSXRPAQAKBKM-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CCCc1noc(-c2ccc(C#N)cn2)n1 ZINC000225262826 369299903 /nfs/dbraw/zinc/29/99/03/369299903.db2.gz UAPNNZMQNBDDKV-UHFFFAOYSA-N 0 0 214.228 1.956 10 30 BDEERN CCCOc1ncc(C(=O)OC)cc1C#N ZINC000118088236 370992144 /nfs/dbraw/zinc/99/21/44/370992144.db2.gz SDAFZYIRNSEHQT-UHFFFAOYSA-N 0 0 220.228 1.529 10 30 BDEERN Cc1cc(C#N)nc(N2CC[C@@H](O)C[C@H]2C)n1 ZINC000601213975 369609182 /nfs/dbraw/zinc/60/91/82/369609182.db2.gz OLYGXLRCUPVQDA-MWLCHTKSSA-N 0 0 232.287 1.006 10 30 BDEERN N#Cc1cc(-c2cccnc2)nn1CCF ZINC000409443006 369978281 /nfs/dbraw/zinc/97/82/81/369978281.db2.gz FJIGKSZQLYKEGR-UHFFFAOYSA-N 0 0 216.219 1.786 10 30 BDEERN N#Cc1cccnc1OCC1CC(=O)C1 ZINC000409430093 369975523 /nfs/dbraw/zinc/97/55/23/369975523.db2.gz FAEVLIIXPMYSJM-UHFFFAOYSA-N 0 0 202.213 1.311 10 30 BDEERN Cc1nnc(N[C@@H]2CCC[C@H](O)C2)c(C#N)c1C ZINC000603865527 369996969 /nfs/dbraw/zinc/99/69/69/369996969.db2.gz LMWYHDGHAVRKIS-MNOVXSKESA-N 0 0 246.314 1.681 10 30 BDEERN Cc1ccnc(S[C@H](C)CO)c1C#N ZINC000162416480 371674436 /nfs/dbraw/zinc/67/44/36/371674436.db2.gz SEYSASKVZKVVCL-MRVPVSSYSA-N 0 0 208.286 1.735 10 30 BDEERN C[C@@H](CO)Sc1ccc(C#N)c(N)c1 ZINC000162346200 371659667 /nfs/dbraw/zinc/65/96/67/371659667.db2.gz YAGIKSNFVDXGLJ-ZETCQYMHSA-N 0 0 208.286 1.613 10 30 BDEERN C#CCCNC(=O)C(C)(C)Br ZINC000162793123 371855054 /nfs/dbraw/zinc/85/50/54/371855054.db2.gz YUEYMXOZVVWHIN-UHFFFAOYSA-N 0 0 218.094 1.299 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)CS)[C@@H](C)C1 ZINC000228103362 371991653 /nfs/dbraw/zinc/99/16/53/371991653.db2.gz VOMCSCQGULQVBJ-VGMNWLOBSA-N 0 0 201.335 1.857 10 30 BDEERN C#C[C@@H](NC)c1ccc(Br)cn1 ZINC000133153537 371996938 /nfs/dbraw/zinc/99/69/38/371996938.db2.gz FEOFZFDQWMGCPQ-MRVPVSSYSA-N 0 0 225.089 1.738 10 30 BDEERN O=S(=O)(C[C@H]1CO1)c1ccc(F)cc1F ZINC000228455804 372030473 /nfs/dbraw/zinc/03/04/73/372030473.db2.gz CBWBAKXDHJNVEO-SSDOTTSWSA-N 0 0 234.223 1.137 10 30 BDEERN CCNC(=NN)c1cc(Br)oc1C ZINC000306571333 372039065 /nfs/dbraw/zinc/03/90/65/372039065.db2.gz AJQGZAHCOSZKFE-UHFFFAOYSA-N 0 0 246.108 1.580 10 30 BDEERN CC1(COc2cnccc2C#N)COC1 ZINC000231562669 372054852 /nfs/dbraw/zinc/05/48/52/372054852.db2.gz BQNMRGINSVCGIJ-UHFFFAOYSA-N 0 0 204.229 1.369 10 30 BDEERN C#C[C@H](NC)c1cnn(C)c1Br ZINC000307288819 372108350 /nfs/dbraw/zinc/10/83/50/372108350.db2.gz XPQQWTPVYDKZNO-ZETCQYMHSA-N 0 0 228.093 1.076 10 30 BDEERN N#CC1(Cn2ccc(Br)n2)CC1 ZINC000306801523 372068854 /nfs/dbraw/zinc/06/88/54/372068854.db2.gz REAGUFMOVYTSMQ-UHFFFAOYSA-N 0 0 226.077 1.949 10 30 BDEERN N#Cc1cc(F)nc(I)c1 ZINC000307183746 372087696 /nfs/dbraw/zinc/08/76/96/372087696.db2.gz YZNDQAXEUKSGEY-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN C#CCNc1cncc(Br)c1 ZINC000229299490 372138174 /nfs/dbraw/zinc/13/81/74/372138174.db2.gz SQOZVJWYDAYXEF-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN C#CCNc1ncnc(Cl)c1Br ZINC000229299330 372138191 /nfs/dbraw/zinc/13/81/91/372138191.db2.gz WEMNHQDFTIFQBN-UHFFFAOYSA-N 0 0 246.495 1.938 10 30 BDEERN COc1cc(C#N)c(N)c(OC)c1OC ZINC000039075625 372861220 /nfs/dbraw/zinc/86/12/20/372861220.db2.gz CLBQUHUURCFVKS-UHFFFAOYSA-N 0 0 208.217 1.166 10 30 BDEERN CCc1nnc(CN(CC#N)C2CCCC2)n1C ZINC000172571463 205482863 /nfs/dbraw/zinc/48/28/63/205482863.db2.gz KZUQIWRHLCTXGA-UHFFFAOYSA-N 0 0 247.346 1.646 10 30 BDEERN O=C(NC1CCC1)c1ccc(C#CCO)cc1F ZINC000052214025 182106095 /nfs/dbraw/zinc/10/60/95/182106095.db2.gz YKNCALPZVGUINI-UHFFFAOYSA-N 0 0 247.269 1.452 10 30 BDEERN C#CC(C)(C)NCC(=C)Br ZINC000069680996 373583223 /nfs/dbraw/zinc/58/32/23/373583223.db2.gz NFEXEUSDPIGKLN-UHFFFAOYSA-N 0 0 202.095 1.896 10 30 BDEERN O=C(NCC1CCC1)c1sccc1C#CCO ZINC000104290403 182144643 /nfs/dbraw/zinc/14/46/43/182144643.db2.gz VZAQDHPNTGMMMA-UHFFFAOYSA-N 0 0 249.335 1.622 10 30 BDEERN N#Cc1cnc(-c2ccsc2)nc1N ZINC000070060557 374115994 /nfs/dbraw/zinc/11/59/94/374115994.db2.gz CRBWDIVKIZHWBC-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN O=C(Nc1ccc(C#CCO)cc1)C1CCC1 ZINC000037548548 182352623 /nfs/dbraw/zinc/35/26/23/182352623.db2.gz KJVJDRSEQADXSB-UHFFFAOYSA-N 0 0 229.279 1.769 10 30 BDEERN O=C([O-])[C@@H](CS)[NH2+]CC1CCCCC1 ZINC000013472445 182501156 /nfs/dbraw/zinc/50/11/56/182501156.db2.gz CDHSJRFBEVAUKF-SECBINFHSA-N 0 0 217.334 1.539 10 30 BDEERN OCCC#Cc1cc(Cn2cccn2)ccc1F ZINC000049618954 183041420 /nfs/dbraw/zinc/04/14/20/183041420.db2.gz DNLZQDCKXOVEMR-UHFFFAOYSA-N 0 0 244.269 1.804 10 30 BDEERN OCC#Cc1ccc(Cn2cc(Cl)cn2)cc1 ZINC000049619504 183032050 /nfs/dbraw/zinc/03/20/50/183032050.db2.gz LRXQPEDMMFKJMC-UHFFFAOYSA-N 0 0 246.697 1.929 10 30 BDEERN OCC#Cc1cc(Cn2ccnc2)ccc1F ZINC000049619024 183032135 /nfs/dbraw/zinc/03/21/35/183032135.db2.gz ZQFPNCCVJRSNQG-UHFFFAOYSA-N 0 0 230.242 1.414 10 30 BDEERN CCCC[S@@](=O)c1ccc(C#N)nc1 ZINC000075616717 169016203 /nfs/dbraw/zinc/01/62/03/169016203.db2.gz ZSQFEVGIJHAMDV-AWEZNQCLSA-N 0 0 208.286 1.861 10 30 BDEERN CCCCn1nc(SC)c(C#N)c1N ZINC000040930316 169038353 /nfs/dbraw/zinc/03/83/53/169038353.db2.gz DGAGIGRTQASWKB-UHFFFAOYSA-N 0 0 210.306 1.859 10 30 BDEERN CCCN(CC(=O)OCC)c1cc(C#N)ccn1 ZINC000042707591 169101421 /nfs/dbraw/zinc/10/14/21/169101421.db2.gz DPRGTMYPCORPEW-UHFFFAOYSA-N 0 0 247.298 1.733 10 30 BDEERN CCCN(CCC)c1ccnc(/C(N)=N/O)c1 ZINC000061813583 169153409 /nfs/dbraw/zinc/15/34/09/169153409.db2.gz VKJUFHNIRQNRRE-UHFFFAOYSA-N 0 0 236.319 1.803 10 30 BDEERN CCCNC(=O)COc1ccc(CC#N)cc1 ZINC000019423845 169231926 /nfs/dbraw/zinc/23/19/26/169231926.db2.gz KAOJYDSRKUYDAS-UHFFFAOYSA-N 0 0 232.283 1.658 10 30 BDEERN CCCOCCC(=O)N[C@H](C#N)CCC ZINC000054434734 169308874 /nfs/dbraw/zinc/30/88/74/169308874.db2.gz QULLBZIUGODSPW-JTQLQIEISA-N 0 0 212.293 1.612 10 30 BDEERN CCCSc1ccc(/C(N)=N/O)cn1 ZINC000019870284 169341526 /nfs/dbraw/zinc/34/15/26/169341526.db2.gz NNCAJEGCZWNTMK-UHFFFAOYSA-N 0 0 211.290 1.678 10 30 BDEERN CCCS(=O)(=O)Cc1ccccc1C#N ZINC000058238868 169329570 /nfs/dbraw/zinc/32/95/70/169329570.db2.gz RXOUMGHACIBOLO-UHFFFAOYSA-N 0 0 223.297 1.883 10 30 BDEERN CCC[C@H](CC)NC(=O)[C@@H](/C(N)=N/O)C(C)C ZINC000050407661 169496664 /nfs/dbraw/zinc/49/66/64/169496664.db2.gz HDPSYGCOHYCOAD-VHSXEESVSA-N 0 0 243.351 1.700 10 30 BDEERN CCCc1nn2c(C#N)c(C)nc2s1 ZINC000062395522 169597545 /nfs/dbraw/zinc/59/75/45/169597545.db2.gz OMZOJHSHWSHPJW-UHFFFAOYSA-N 0 0 206.274 1.923 10 30 BDEERN O=CC1(COc2ncc(Cl)cn2)CC1 ZINC000409434201 383828582 /nfs/dbraw/zinc/82/85/82/383828582.db2.gz VIDYLYYWTXTPEY-UHFFFAOYSA-N 0 0 212.636 1.488 10 30 BDEERN CC(C)(C)OC(=O)C(=O)C1=COCCC1 ZINC000090225785 384036590 /nfs/dbraw/zinc/03/65/90/384036590.db2.gz RBWBPKBUDROUOP-UHFFFAOYSA-N 0 0 212.245 1.592 10 30 BDEERN COC(=O)c1ccc(C[C@H](C)C=O)cc1 ZINC000039117794 384106935 /nfs/dbraw/zinc/10/69/35/384106935.db2.gz VTNYORASUKQLBF-VIFPVBQESA-N 0 0 206.241 1.851 10 30 BDEERN COC(=O)c1ccc(/N=C/N(C)C)nc1 ZINC000005342011 384111393 /nfs/dbraw/zinc/11/13/93/384111393.db2.gz YYXIRFAXTBIZSP-KPKJPENVSA-N 0 0 207.233 1.090 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000251615014 533039752 /nfs/dbraw/zinc/03/97/52/533039752.db2.gz GIAKIGYRCBKDOI-TUAOUCFPSA-N 0 0 236.315 1.267 10 30 BDEERN CC1=C[C@H](C)[C@@H](/C=N/NC(N)N)[C@H](C)C1 ZINC000642697370 384179564 /nfs/dbraw/zinc/17/95/64/384179564.db2.gz JEDCPWQENBJAAQ-KTDCCSIHSA-N 0 0 209.317 1.165 10 30 BDEERN CC1=C[C@H](C)[C@@H](/C=N/NC(N)N)[C@@H](C)C1 ZINC000642697369 384179649 /nfs/dbraw/zinc/17/96/49/384179649.db2.gz JEDCPWQENBJAAQ-JVQRSGHZSA-N 0 0 209.317 1.165 10 30 BDEERN O=C([O-])C[N@@H+]1CCC2(C1)CCC(CS)CC2 ZINC000095078187 384355119 /nfs/dbraw/zinc/35/51/19/384355119.db2.gz IQVUPLHLWDCQOR-UHFFFAOYSA-N 0 0 243.372 1.883 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ccc(C#N)cn1 ZINC000134558422 384355649 /nfs/dbraw/zinc/35/56/49/384355649.db2.gz ZWOWLOWWEODSQY-SCZZXKLOSA-N 0 0 203.245 1.543 10 30 BDEERN O=CC1(NC(=O)OCc2ccccc2)CC1 ZINC000095803825 384397364 /nfs/dbraw/zinc/39/73/64/384397364.db2.gz VQLUEONQFAZVQG-UHFFFAOYSA-N 0 0 219.240 1.644 10 30 BDEERN N#Cc1cccnc1NC1CCS(=O)CC1 ZINC000158813293 384493328 /nfs/dbraw/zinc/49/33/28/384493328.db2.gz BJQLRISKTASEIV-UHFFFAOYSA-N 0 0 235.312 1.276 10 30 BDEERN CC1=C2NC(C)(C)CC2=NC(C)(C)C1=O ZINC000085566876 384541189 /nfs/dbraw/zinc/54/11/89/384541189.db2.gz OTBGQBSPIWKINO-UHFFFAOYSA-N 0 0 206.289 1.835 10 30 endogenous,in-man BDEERN CO[C@@H]1C[C@H](CO)[N@H+](CCC(C)(C)C#N)C1 ZINC000309786458 384608528 /nfs/dbraw/zinc/60/85/28/384608528.db2.gz SRUNWICONWDWFE-GHMZBOCLSA-N 0 0 226.320 1.008 10 30 BDEERN CCCCCCCCC(=O)N(CCO)CCO ZINC000100049373 384612585 /nfs/dbraw/zinc/61/25/85/384612585.db2.gz WODYOUWSWYOPBP-UHFFFAOYSA-N 0 0 245.363 1.550 10 30 BDEERN COC(=O)C(Cl)=NNc1ccccc1 ZINC000100386991 384638281 /nfs/dbraw/zinc/63/82/81/384638281.db2.gz XHGKYBPODWOQIT-XYOKQWHBSA-N 0 0 212.636 1.824 10 30 BDEERN O=[N+]([O-])c1ccccc1COC[C@H]1CO1 ZINC000039318417 384677450 /nfs/dbraw/zinc/67/74/50/384677450.db2.gz ZEPUJMUGXNTOKH-VIFPVBQESA-N 0 0 209.201 1.510 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000094107663 384687161 /nfs/dbraw/zinc/68/71/61/384687161.db2.gz AYMGGSYWIQJQQY-HBNTYKKESA-N 0 0 238.331 1.951 10 30 BDEERN CO[C@]1(C)C[C@H](Nc2nccc(C#N)n2)C1(C)C ZINC000297423034 384689280 /nfs/dbraw/zinc/68/92/80/384689280.db2.gz HHPQRCYZQPRHAL-GXFFZTMASA-N 0 0 246.314 1.964 10 30 BDEERN COc1nc(C#N)ccc1C(F)(F)F ZINC000257858122 384710287 /nfs/dbraw/zinc/71/02/87/384710287.db2.gz OAJAEBBCBRQQPO-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C=CCCC[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643879170 384719717 /nfs/dbraw/zinc/71/97/17/384719717.db2.gz LOHHLBHFTRMNRS-LBPRGKRZSA-N 0 0 227.304 1.518 10 30 BDEERN Cc1cc(C#N)nc(N[C@@]2(C)CCCOC2)n1 ZINC000235832979 384780814 /nfs/dbraw/zinc/78/08/14/384780814.db2.gz CNAHNLOPJPOOMD-LBPRGKRZSA-N 0 0 232.287 1.638 10 30 BDEERN C=CC[C@H](CO)NC(=O)N(CC)C(C)C ZINC000186092258 384821250 /nfs/dbraw/zinc/82/12/50/384821250.db2.gz QXKCRZPMDFIVNW-SNVBAGLBSA-N 0 0 214.309 1.363 10 30 BDEERN Cc1cnn(CCNc2nc(C)cc(C#N)n2)c1 ZINC000235959712 384993063 /nfs/dbraw/zinc/99/30/63/384993063.db2.gz MEIPPRBFIRORAO-UHFFFAOYSA-N 0 0 242.286 1.274 10 30 BDEERN C=CC[C@@H](C)NC(=O)[C@@]1(OCC)CCOC1 ZINC000401656088 385147659 /nfs/dbraw/zinc/14/76/59/385147659.db2.gz SBLYXGINRVWCQS-ZYHUDNBSSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@H](C[C@@H]1CCCO1)NC(=O)C(C)(C)C#N ZINC000407987844 385302924 /nfs/dbraw/zinc/30/29/24/385302924.db2.gz RQCDRRQMOBYLDX-ZJUUUORDSA-N 0 0 224.304 1.610 10 30 BDEERN CC(C)(C)[C@@H](O)CNC(=O)C(C)(C)C#N ZINC000120275242 385275655 /nfs/dbraw/zinc/27/56/55/385275655.db2.gz RRTBNQSVKZSSPJ-QMMMGPOBSA-N 0 0 212.293 1.059 10 30 BDEERN N#CCCS(=O)(=O)NCC1CCCC1 ZINC000408457733 385350146 /nfs/dbraw/zinc/35/01/46/385350146.db2.gz QHXFKYCYUHQYCK-UHFFFAOYSA-N 0 0 216.306 1.010 10 30 BDEERN CC(C)C[C@](C)(C#N)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000408002080 385359932 /nfs/dbraw/zinc/35/99/32/385359932.db2.gz KQJLDPPZVKISOF-GMXVVIOVSA-N 0 0 238.331 1.998 10 30 BDEERN CS[C@H](C)CC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408005881 385370543 /nfs/dbraw/zinc/37/05/43/385370543.db2.gz SZMLYCFUXMZDHS-KXUCPTDWSA-N 0 0 226.345 1.936 10 30 BDEERN O=CCc1ccc2c(c1Cl)COC2=O ZINC000168502867 385372993 /nfs/dbraw/zinc/37/29/93/385372993.db2.gz CYOIIHUSHXXBMG-UHFFFAOYSA-N 0 0 210.616 1.752 10 30 BDEERN CC[C@H](C)CS(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408058832 385374489 /nfs/dbraw/zinc/37/44/89/385374489.db2.gz MQHUTSAEUYSMOF-AXFHLTTASA-N 0 0 244.360 1.644 10 30 BDEERN CNC(=NN)c1cccc(F)c1Br ZINC000156174610 385439934 /nfs/dbraw/zinc/43/99/34/385439934.db2.gz TWCMAYNLZUUUFY-UHFFFAOYSA-N 0 0 246.083 1.428 10 30 BDEERN CC(C)(C)n1nnc(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000593992274 385591708 /nfs/dbraw/zinc/59/17/08/385591708.db2.gz BAHWAOYUEJYYMT-NXEZZACHSA-N 0 0 248.334 1.210 10 30 BDEERN CCCCCS(=O)(=O)N1CCC(C#N)CC1 ZINC000184370998 385636643 /nfs/dbraw/zinc/63/66/43/385636643.db2.gz KBELJGCHQLXWEN-UHFFFAOYSA-N 0 0 244.360 1.742 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)C(=O)NC1CCCC1 ZINC000408198122 385609497 /nfs/dbraw/zinc/60/94/97/385609497.db2.gz LMJXFKNIUJMYBG-GMXVVIOVSA-N 0 0 249.358 1.716 10 30 BDEERN C#C[C@H](O)c1ncccc1Br ZINC000231808919 385653844 /nfs/dbraw/zinc/65/38/44/385653844.db2.gz SZMIHDHPTMEQTK-ZETCQYMHSA-N 0 0 212.046 1.511 10 30 BDEERN CCOC(=O)c1cc(C#N)cnc1Cl ZINC000306947888 385667267 /nfs/dbraw/zinc/66/72/67/385667267.db2.gz RCCTWCNQXKOYGQ-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN CCN(C[C@H](C)C(=O)OC)c1ncccc1C#N ZINC000301624930 385739539 /nfs/dbraw/zinc/73/95/39/385739539.db2.gz AMGBVPSHNCURHD-JTQLQIEISA-N 0 0 247.298 1.589 10 30 BDEERN CCC1(NS(=O)(=O)CCC#N)CCC1 ZINC000408462448 385744804 /nfs/dbraw/zinc/74/48/04/385744804.db2.gz ZBMLNTNJUZIXGV-UHFFFAOYSA-N 0 0 216.306 1.152 10 30 BDEERN Cc1cnc(CN[C@H]2CCC[C@@H]2C#N)o1 ZINC000231651622 385749276 /nfs/dbraw/zinc/74/92/76/385749276.db2.gz WIGSPFGJIKNMOS-ZJUUUORDSA-N 0 0 205.261 1.765 10 30 BDEERN Cc1cnc(CN[C@@H]2CCC[C@H]2C#N)o1 ZINC000231651624 385749679 /nfs/dbraw/zinc/74/96/79/385749679.db2.gz WIGSPFGJIKNMOS-VHSXEESVSA-N 0 0 205.261 1.765 10 30 BDEERN C[C@]1(C(=O)N[C@H]2CCC[C@@H]2C#N)CCCO1 ZINC000094789195 385768795 /nfs/dbraw/zinc/76/87/95/385768795.db2.gz WHNXKBOWESJAOS-JFGNBEQYSA-N 0 0 222.288 1.364 10 30 BDEERN CC[C@@H]1CN(c2nccc(C#N)n2)CCS1 ZINC000231906143 385877277 /nfs/dbraw/zinc/87/72/77/385877277.db2.gz CSLYNUHOIBFQQT-SNVBAGLBSA-N 0 0 234.328 1.680 10 30 BDEERN Cc1cc(C#N)nc(N[C@H]2CCO[C@H]2C)n1 ZINC000231904521 385880893 /nfs/dbraw/zinc/88/08/93/385880893.db2.gz NLFCHQQWKKHOGI-WPRPVWTQSA-N 0 0 218.260 1.246 10 30 BDEERN Cc1ccnc(C(=O)N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000408286640 385953329 /nfs/dbraw/zinc/95/33/29/385953329.db2.gz MMSOCTBXNGWEFX-NXEZZACHSA-N 0 0 230.271 1.207 10 30 BDEERN CS(=O)(=O)OCc1cccc2[nH]ccc21 ZINC000575560968 386018730 /nfs/dbraw/zinc/01/87/30/386018730.db2.gz MVPLIEHUXGNEDD-UHFFFAOYSA-N 0 0 225.269 1.644 10 30 BDEERN CCC[N@@H+]1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408339571 386129101 /nfs/dbraw/zinc/12/91/01/386129101.db2.gz QKEOUMKFAJCTMK-JHJVBQTASA-N 0 0 249.358 1.669 10 30 BDEERN N#Cc1c(F)cccc1N1CCn2ccnc2C1 ZINC000112012942 386189242 /nfs/dbraw/zinc/18/92/42/386189242.db2.gz MWUYSLMDYQYMHZ-UHFFFAOYSA-N 0 0 242.257 1.914 10 30 BDEERN C[C@@H](C#N)C(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000343195758 386236993 /nfs/dbraw/zinc/23/69/93/386236993.db2.gz RRRAUDDDNFDCQK-MMWGEVLESA-N 0 0 224.304 1.466 10 30 BDEERN C[S@@](=O)/N=C/c1ccc(O)c(Cl)c1 ZINC000575577184 386192317 /nfs/dbraw/zinc/19/23/17/386192317.db2.gz FQQKMEFFFUQNHQ-ZQNFCJTASA-N 0 0 217.677 1.758 10 30 BDEERN C=C[C@@H](NN)c1ncsc1Br ZINC000575587781 386302803 /nfs/dbraw/zinc/30/28/03/386302803.db2.gz AOYRXJASCOAHJK-SCSAIBSYSA-N 0 0 234.122 1.596 10 30 BDEERN CC#CC[C@@H](CO)Nc1nccnc1C(C)C ZINC000645405882 386479658 /nfs/dbraw/zinc/47/96/58/386479658.db2.gz MHRDFSAOJJWPGU-NSHDSACASA-N 0 0 233.315 1.208 10 30 BDEERN C=CC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000095616691 386522144 /nfs/dbraw/zinc/52/21/44/386522144.db2.gz XWAFVZGCUNQYNV-NXEZZACHSA-N 0 0 227.304 1.790 10 30 BDEERN COc1ccc(F)c2c1ccnc2C(N)=NO ZINC000521401420 386455659 /nfs/dbraw/zinc/45/56/59/386455659.db2.gz QRQBPPMZZQYEIM-UHFFFAOYSA-N 0 0 235.218 1.477 10 30 BDEERN CC[C@H](SC)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408414006 386551570 /nfs/dbraw/zinc/55/15/70/386551570.db2.gz DRFSODUVRHUEDV-GUBZILKMSA-N 0 0 226.345 1.936 10 30 BDEERN Cn1ccnc1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892574 386552622 /nfs/dbraw/zinc/55/26/22/386552622.db2.gz QKSNWHAJJPQXBP-NXEZZACHSA-N 0 0 204.277 1.202 10 30 BDEERN CCOC(=O)c1c(F)ccc(C#N)c1[N+](=O)[O-] ZINC000575344706 386710502 /nfs/dbraw/zinc/71/05/02/386710502.db2.gz SAMUIWDXCMWJQN-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1cc(OC)cc(C#N)c1OC ZINC000575344456 386691564 /nfs/dbraw/zinc/69/15/64/386691564.db2.gz YNGMOUKIHUHWNG-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN COC(=O)CCC(=O)c1cccc(F)c1C#N ZINC000575361681 386763313 /nfs/dbraw/zinc/76/33/13/386763313.db2.gz FKHDPSUVAJGWKP-UHFFFAOYSA-N 0 0 235.214 1.833 10 30 BDEERN COC(=O)c1cnc(C#N)cc1OC(F)(F)F ZINC000575374399 386786965 /nfs/dbraw/zinc/78/69/65/386786965.db2.gz XUJGPCAQBHAWGO-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN C=C(CC[C@H](C)C(=O)OC)C(=O)OC ZINC000006020463 386821237 /nfs/dbraw/zinc/82/12/37/386821237.db2.gz SUISJNPVANLQPB-QMMMGPOBSA-N 0 0 200.234 1.305 10 30 BDEERN N#CCc1cnc([N+](=O)[O-])cc1OC(F)(F)F ZINC000575375543 386800452 /nfs/dbraw/zinc/80/04/52/386800452.db2.gz APZDTXNVGJMCJV-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Nc1ccncn1 ZINC000408445584 386803323 /nfs/dbraw/zinc/80/33/23/386803323.db2.gz YNISZOUTAAEUCK-RKDXNWHRSA-N 0 0 231.259 1.290 10 30 BDEERN CCc1c(CC(=O)OC)ccc(C#N)c1C=O ZINC000575387611 386947659 /nfs/dbraw/zinc/94/76/59/386947659.db2.gz LBLLZNRABMDBST-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)Cc1c(F)ccc(C#N)c1OC ZINC000575390419 386952864 /nfs/dbraw/zinc/95/28/64/386952864.db2.gz KJYVRDZTRUUGJB-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCc1cc(CC(=O)OC)c(C#N)c([N+](=O)[O-])c1 ZINC000575388893 386952911 /nfs/dbraw/zinc/95/29/11/386952911.db2.gz ILGMBSRHHCCEQO-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1cc(CC(=O)OC)c(C#N)cc1[N+](=O)[O-] ZINC000575389074 386953306 /nfs/dbraw/zinc/95/33/06/386953306.db2.gz VYRHKEBLPMPLQD-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1c(C(=O)OC)cc(C#N)cc1[N+](=O)[O-] ZINC000575388995 386953533 /nfs/dbraw/zinc/95/35/33/386953533.db2.gz PIIVNEPLYMLWNP-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C=O)cc1C#N ZINC000575390051 386954018 /nfs/dbraw/zinc/95/40/18/386954018.db2.gz QAFQJOBJZOPJRU-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1cc(F)cc(C#N)c1C=O ZINC000575390060 386954396 /nfs/dbraw/zinc/95/43/96/386954396.db2.gz SDGZZBOPKBFDLU-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1ccc(F)c(C#N)c1C=O ZINC000575390072 386955377 /nfs/dbraw/zinc/95/53/77/386955377.db2.gz WAHVRTJVXGKZCP-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN COC(=O)c1c(C#N)cc(CO)cc1C(F)F ZINC000575388024 386958892 /nfs/dbraw/zinc/95/88/92/386958892.db2.gz SDPDFMBELAWKGJ-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(F)c1OC ZINC000575390353 386959051 /nfs/dbraw/zinc/95/90/51/386959051.db2.gz CXTHEONXUZEWMB-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)Cc1c(C)c(C#N)ccc1CO ZINC000575391134 386962268 /nfs/dbraw/zinc/96/22/68/386962268.db2.gz KPTVLGHBNATPIN-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C=O)c1C ZINC000575392435 386965528 /nfs/dbraw/zinc/96/55/28/386965528.db2.gz AZIYPMXUOXVVSS-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)c1c(OC)cc(C#N)cc1[N+](=O)[O-] ZINC000575393405 386973944 /nfs/dbraw/zinc/97/39/44/386973944.db2.gz FSUOZRODMAELPL-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)c1c(C#N)ccc([N+](=O)[O-])c1OC ZINC000575393402 386974815 /nfs/dbraw/zinc/97/48/15/386974815.db2.gz FKFQYNMYTFFENS-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)c1ccc(OC)c([N+](=O)[O-])c1C#N ZINC000575393696 386987874 /nfs/dbraw/zinc/98/78/74/386987874.db2.gz PTENDLDGGPCMRZ-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)c1c([N+](=O)[O-])ccc(C#N)c1OC ZINC000575393741 386991734 /nfs/dbraw/zinc/99/17/34/386991734.db2.gz UKNDFFYQVADXPR-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C)c1[N+](=O)[O-] ZINC000575394213 386993019 /nfs/dbraw/zinc/99/30/19/386993019.db2.gz HXRIRCYHQFIRPP-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCc1cc(CO)cc(CC(=O)OC)c1C#N ZINC000575386431 386948822 /nfs/dbraw/zinc/94/88/22/386948822.db2.gz VXQAUGHTSQHNSI-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)Cc1cc(F)cc(OC)c1C#N ZINC000575390359 386951174 /nfs/dbraw/zinc/95/11/74/386951174.db2.gz DNXOEACTAVSCQZ-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1c(C#N)cc(C(F)F)cc1CO ZINC000575388150 386951413 /nfs/dbraw/zinc/95/14/13/386951413.db2.gz ZKICVOQAYFNXPL-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)Cc1cc(C(F)F)cc(O)c1C#N ZINC000575388146 386951761 /nfs/dbraw/zinc/95/17/61/386951761.db2.gz ZCSJIICOHGKNBG-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1ccc(C#N)c(CC(=O)OC)c1OC ZINC000575388162 386951809 /nfs/dbraw/zinc/95/18/09/386951809.db2.gz VZIVALKZKDDHEL-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN N#CCc1cc(OC(F)F)cc(C=O)c1CO ZINC000575661186 387065331 /nfs/dbraw/zinc/06/53/31/387065331.db2.gz HEDYKXNKPZHQJG-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C[C@@H]1COC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575481427 387188631 /nfs/dbraw/zinc/18/86/31/387188631.db2.gz OKYCSWOJXIYTMS-LDYMZIIASA-N 0 0 226.276 1.440 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2C#N)n1C ZINC000336412609 387239876 /nfs/dbraw/zinc/23/98/76/387239876.db2.gz NKFSMRXHSMLRHJ-MNOVXSKESA-N 0 0 231.299 1.756 10 30 BDEERN C[C@@H](C#N)C(=O)c1cn(C)c(Br)n1 ZINC000575495772 387311689 /nfs/dbraw/zinc/31/16/89/387311689.db2.gz BEYQJPCBBGSHEP-YFKPBYRVSA-N 0 0 242.076 1.525 10 30 BDEERN OCc1cc(/C=N/O)cc(Br)c1O ZINC000575601754 387368861 /nfs/dbraw/zinc/36/88/61/387368861.db2.gz HUBXUPSALBHGTB-XCVCLJGOSA-N 0 0 246.060 1.455 10 30 BDEERN COC(=O)c1ccc2nc(C#N)sc2c1 ZINC000575602569 387373543 /nfs/dbraw/zinc/37/35/43/387373543.db2.gz MTBYGSPXKZVHCP-UHFFFAOYSA-N 0 0 218.237 1.955 10 30 BDEERN N#Cc1c(O)ccc(O)c1Br ZINC000575686245 387375477 /nfs/dbraw/zinc/37/54/77/387375477.db2.gz KHRPBKCGWIVIDG-UHFFFAOYSA-N 0 0 214.018 1.732 10 30 BDEERN CCOc1ccc(OC)c(C#N)c1OC ZINC000575671806 387337662 /nfs/dbraw/zinc/33/76/62/387337662.db2.gz OLZSGCUQQYQVQV-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN COc1ccc([N+](=O)[O-])c(CC#N)c1OC ZINC000575672739 387339123 /nfs/dbraw/zinc/33/91/23/387339123.db2.gz LAYOFXMZERLLTG-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN COc1cc(OC)c(CC#N)c([N+](=O)[O-])c1 ZINC000575672999 387339613 /nfs/dbraw/zinc/33/96/13/387339613.db2.gz XVBMVMBXJUVQQZ-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN N#CCc1cc(O)c(OC(F)F)cc1N ZINC000575718029 387423569 /nfs/dbraw/zinc/42/35/69/387423569.db2.gz XNVICEYLLGYRAZ-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1cc(N)c([N+](=O)[O-])c(OC(F)F)c1 ZINC000575718167 387425227 /nfs/dbraw/zinc/42/52/27/387425227.db2.gz YYBMIHBSEBEAKT-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1cc(N)cc(OC(F)F)c1[N+](=O)[O-] ZINC000575716813 387433475 /nfs/dbraw/zinc/43/34/75/387433475.db2.gz FSKXDRSURUKGTQ-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1cc(N)cc(CC#N)c1OC(F)F ZINC000575717282 387435074 /nfs/dbraw/zinc/43/50/74/387435074.db2.gz PDUNTMXSFFOKFF-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#Cc1ccc(N)c(C(F)(F)F)c1N ZINC000575723038 387446142 /nfs/dbraw/zinc/44/61/42/387446142.db2.gz MWBCYJJJIWIONV-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN O=C(C=CCl)[C@@H]1CCCCS1(=O)=O ZINC000575520585 387446312 /nfs/dbraw/zinc/44/63/12/387446312.db2.gz CDZVGFAHOUGZHU-ZJELKQJVSA-N 0 0 222.693 1.275 10 30 BDEERN COC(=O)N1CCCC2=C1C(=O)C[C@@H]2C ZINC000584659411 387506037 /nfs/dbraw/zinc/50/60/37/387506037.db2.gz NZAQFFYTLNLNJF-ZETCQYMHSA-N 0 0 209.245 1.712 10 30 BDEERN COC[C@H](O)CN(C)c1ccc(F)cc1C#N ZINC000104250302 387488958 /nfs/dbraw/zinc/48/89/58/387488958.db2.gz FJXBCRBTOKDYJS-LLVKDONJSA-N 0 0 238.262 1.141 10 30 BDEERN C=C(Br)CNc1nnn(C)c1C ZINC000575544204 387592268 /nfs/dbraw/zinc/59/22/68/387592268.db2.gz GDZBPUIKMSTJHL-UHFFFAOYSA-N 0 0 231.097 1.444 10 30 BDEERN C[C@@H](S)C(=O)N1CC(C)(C)C1(C)C ZINC000575551101 387653838 /nfs/dbraw/zinc/65/38/38/387653838.db2.gz NLFZPKTUSIYXCW-SSDOTTSWSA-N 0 0 201.335 1.952 10 30 BDEERN C#C[C@H](N)c1ncsc1Br ZINC000575570877 387739544 /nfs/dbraw/zinc/73/95/44/387739544.db2.gz PJXOBFCBSHIGHR-BYPYZUCNSA-N 0 0 217.091 1.539 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1cccc(O)c1 ZINC000061888317 387846876 /nfs/dbraw/zinc/84/68/76/387846876.db2.gz YVYPCISJCPFDAX-WCQYABFASA-N 0 0 244.294 1.743 10 30 BDEERN Cc1c(C(=O)N[C@H]2CCC[C@H]2C#N)cnn1C ZINC000061888778 387848605 /nfs/dbraw/zinc/84/86/05/387848605.db2.gz RDLAOJLOYDEMSU-ONGXEEELSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1cc(C)c([C@@H](C#N)NCCO)c(C)c1 ZINC000053707654 177870700 /nfs/dbraw/zinc/87/07/00/177870700.db2.gz KKWLURQGWYUJNZ-GFCCVEGCSA-N 0 0 218.300 1.758 10 30 BDEERN N#CCc1c(F)cc(C#N)cc1[N+](=O)[O-] ZINC000575650090 387889787 /nfs/dbraw/zinc/88/97/87/387889787.db2.gz ZKWUTLTXLLCDNR-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1CCCc2cccnc21 ZINC000194774404 387893783 /nfs/dbraw/zinc/89/37/83/387893783.db2.gz FOEVAAIWRKIYPE-MWLCHTKSSA-N 0 0 229.283 1.530 10 30 BDEERN Cc1cc(CC#N)c(C#N)cc1[N+](=O)[O-] ZINC000575646528 387881610 /nfs/dbraw/zinc/88/16/10/387881610.db2.gz DAXXBSCUOONPCF-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN Cc1cc(C(=O)N[C@H](C)CC#N)ccc1N ZINC000050392461 177809310 /nfs/dbraw/zinc/80/93/10/177809310.db2.gz UENGDWLJAKGBIZ-SECBINFHSA-N 0 0 217.272 1.609 10 30 BDEERN CC(C)[C@@](C)(C#N)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000245945850 387995314 /nfs/dbraw/zinc/99/53/14/387995314.db2.gz AATRVBGPEUKVJI-CKYFFXLPSA-N 0 0 224.304 1.608 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)CC[C@H]1CCCO1 ZINC000250643262 388178280 /nfs/dbraw/zinc/17/82/80/388178280.db2.gz IGVFIJTWMGDWID-QJPTWQEYSA-N 0 0 236.315 1.754 10 30 BDEERN CC(=O)NCCNc1cc(C)nc(C)c1C#N ZINC000161964317 388345653 /nfs/dbraw/zinc/34/56/53/388345653.db2.gz MSFPNHLXRYKEAI-UHFFFAOYSA-N 0 0 232.287 1.118 10 30 BDEERN C=C[C@H](C)Nc1nc(F)ncc1Br ZINC000575519905 388356306 /nfs/dbraw/zinc/35/63/06/388356306.db2.gz ZIVKBTMAEBINJE-YFKPBYRVSA-N 0 0 246.083 1.787 10 30 BDEERN C=CCCCCCSC[C@@H](O)CO ZINC000236497976 388379493 /nfs/dbraw/zinc/37/94/93/388379493.db2.gz FPAFJWVPANDRBZ-JTQLQIEISA-N 0 0 204.335 1.819 10 30 BDEERN CC(C)n1ccnc1Cn1ccnc1C#N ZINC000271310834 388381051 /nfs/dbraw/zinc/38/10/51/388381051.db2.gz YQPXAPDBUPAUMA-UHFFFAOYSA-N 0 0 215.260 1.580 10 30 BDEERN C[C@@H](NC(=O)c1cc(C#N)c[nH]1)[C@H]1CCCO1 ZINC000175233136 388447041 /nfs/dbraw/zinc/44/70/41/388447041.db2.gz AYBNKHDCHZGXHB-LDYMZIIASA-N 0 0 233.271 1.184 10 30 BDEERN CSCCC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000069982461 388432094 /nfs/dbraw/zinc/43/20/94/388432094.db2.gz YHKJZELQCRLHHB-RKDXNWHRSA-N 0 0 212.318 1.548 10 30 BDEERN COC(=O)c1cccc(CC#N)c1OC ZINC000066054802 388547238 /nfs/dbraw/zinc/54/72/38/388547238.db2.gz MQECMPXMTFYSNV-UHFFFAOYSA-N 0 0 205.213 1.548 10 30 BDEERN CO[C@@H]1C[C@H](CO)N(Cc2ccccc2C#N)C1 ZINC000344022865 388504746 /nfs/dbraw/zinc/50/47/46/388504746.db2.gz HAIJERMLCORVDK-ZIAGYGMSSA-N 0 0 246.310 1.140 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC[C@H]2C#N)CO1 ZINC000253362244 388588975 /nfs/dbraw/zinc/58/89/75/388588975.db2.gz GBCASSVMYXGAIS-RCWTZXSCSA-N 0 0 222.288 1.220 10 30 BDEERN CCOC(=O)Cc1cc(C)c(CO)c(C#N)c1 ZINC000575391446 388595009 /nfs/dbraw/zinc/59/50/09/388595009.db2.gz XIELJERZRFMZSH-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CO[C@H]1CCC[C@H](Nc2ccc(C#N)nn2)C1 ZINC000301975121 388617492 /nfs/dbraw/zinc/61/74/92/388617492.db2.gz VRXAJLUWJZYWHF-ONGXEEELSA-N 0 0 232.287 1.718 10 30 BDEERN CCOC(=O)Cc1ccc(O)c(C#N)c1C=O ZINC000575390597 388574337 /nfs/dbraw/zinc/57/43/37/388574337.db2.gz CQZGKFXJBHHQNN-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN Cc1cnc(C(=O)N[C@H]2CCC[C@@H]2C#N)cn1 ZINC000225122934 388583247 /nfs/dbraw/zinc/58/32/47/388583247.db2.gz FIKRGRAQSFWIKT-ZJUUUORDSA-N 0 0 230.271 1.207 10 30 BDEERN C#CCN(C(=O)[C@H]1CC[C@@H](C)O1)C1CCCC1 ZINC000124764666 388665291 /nfs/dbraw/zinc/66/52/91/388665291.db2.gz RNURYESUHHTASE-DGCLKSJQSA-N 0 0 235.327 1.958 10 30 BDEERN Cc1cc(N2CCOCC2)c(C#N)c(C)n1 ZINC000156536004 388812224 /nfs/dbraw/zinc/81/22/24/388812224.db2.gz NYEVUZJGVZAHSK-UHFFFAOYSA-N 0 0 217.272 1.407 10 30 BDEERN COc1nsc([C@@H](N)C#N)c1Br ZINC000575468708 388842279 /nfs/dbraw/zinc/84/22/79/388842279.db2.gz NXNDYTRYIYDZQS-VKHMYHEASA-N 0 0 248.105 1.438 10 30 BDEERN O=C(C#CBr)NC[C@@H]1CC12CC2 ZINC000575484427 388867715 /nfs/dbraw/zinc/86/77/15/388867715.db2.gz VCOTXWDATTVDOI-ZETCQYMHSA-N 0 0 228.089 1.259 10 30 BDEERN Cc1ccc(N2CCC[C@H]2CO)nc1C#N ZINC000302636871 388847113 /nfs/dbraw/zinc/84/71/13/388847113.db2.gz KJHYCJRVBWADIN-JTQLQIEISA-N 0 0 217.272 1.223 10 30 BDEERN CC(CCc1ccc(O)cc1)=NNC(N)=S ZINC000254507816 388850269 /nfs/dbraw/zinc/85/02/69/388850269.db2.gz MOEKCSYKLBVRDB-UHFFFAOYSA-N 0 0 237.328 1.534 10 30 BDEERN C=CCN1c2ccc(N)cc2O[C@H](C)C1=O ZINC000011568863 132243472 /nfs/dbraw/zinc/24/34/72/132243472.db2.gz DCFSWRRZJVZMGW-MRVPVSSYSA-N 0 0 218.256 1.569 10 30 BDEERN C[C@H]1CN(c2ccc(C#N)nc2)CCS1 ZINC000135503297 132300619 /nfs/dbraw/zinc/30/06/19/132300619.db2.gz UMPKSEOGAJVSKT-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN Cc1cc(C)nc(N2CCC(=NO)CC2)n1 ZINC000035676110 132339180 /nfs/dbraw/zinc/33/91/80/132339180.db2.gz PBHVNNRGJXGAHU-UHFFFAOYSA-N 0 0 220.276 1.524 10 30 BDEERN N#Cc1ccc(N2CCC(CO)CC2)c(N)c1 ZINC000035674644 132339201 /nfs/dbraw/zinc/33/92/01/132339201.db2.gz WZSSQMGFFGWSSF-UHFFFAOYSA-N 0 0 231.299 1.349 10 30 BDEERN Cc1ccc2c(c1)CCCN2C[C@@H](N)C#N ZINC000045305844 132354598 /nfs/dbraw/zinc/35/45/98/132354598.db2.gz PKZMOUABEPPYOX-LBPRGKRZSA-N 0 0 215.300 1.599 10 30 BDEERN C[C@](N)(C#N)CN1CCCc2ccccc21 ZINC000045175525 132354654 /nfs/dbraw/zinc/35/46/54/132354654.db2.gz XZWBWMAXUCJYDK-ZDUSSCGKSA-N 0 0 215.300 1.680 10 30 BDEERN N#CCCCCN1c2cc(N)ccc2OCC1=O ZINC000049578603 132356235 /nfs/dbraw/zinc/35/62/35/132356235.db2.gz WNLRCGHEBACZIQ-UHFFFAOYSA-N 0 0 245.282 1.688 10 30 BDEERN N#Cc1nccnc1N1CCO[C@@H]2CCC[C@@H]21 ZINC000054379423 132364617 /nfs/dbraw/zinc/36/46/17/132364617.db2.gz VGTKYHYSXYZYRU-WDEREUQCSA-N 0 0 230.271 1.106 10 30 BDEERN N#C[C@@H](N)CCN1CCCc2ccccc21 ZINC000062369215 132387544 /nfs/dbraw/zinc/38/75/44/132387544.db2.gz LDVBAOQVBHJOBA-LBPRGKRZSA-N 0 0 215.300 1.680 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)[nH]c(=O)c1 ZINC000408021662 133462608 /nfs/dbraw/zinc/46/26/08/133462608.db2.gz NSVQQFIAVYLSPU-NXEZZACHSA-N 0 0 245.282 1.518 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000408456491 133497583 /nfs/dbraw/zinc/49/75/83/133497583.db2.gz IXKWHEMMJLHEAI-WPRPVWTQSA-N 0 0 213.244 1.452 10 30 BDEERN N#C[C@H]1CN(C[C@@H]2Cc3ccccc32)CCO1 ZINC000226158763 133532006 /nfs/dbraw/zinc/53/20/06/133532006.db2.gz KEYZNBNHHBEXMB-STQMWFEESA-N 0 0 228.295 1.551 10 30 BDEERN C[C@@H](C(=O)N1CCN(C)[C@H](C#N)C1)C(C)(C)C ZINC000335447591 133849275 /nfs/dbraw/zinc/84/92/75/133849275.db2.gz WSJNRKKVIKZWMQ-WDEREUQCSA-N 0 0 237.347 1.335 10 30 BDEERN C[C@]1(C(=O)Nc2cn[nH]c2)CCCNC1=O ZINC000330334563 134004375 /nfs/dbraw/zinc/00/43/75/134004375.db2.gz YSUSYGMSKJWRRU-JTQLQIEISA-N 0 0 222.248 1.754 10 30 BDEERN CC1(CC(=O)N[C@@H]2CCC[C@@H]2C#N)CC1 ZINC000336121241 134091424 /nfs/dbraw/zinc/09/14/24/134091424.db2.gz WIUGQZPMSHMZGV-NXEZZACHSA-N 0 0 206.289 1.985 10 30 BDEERN N#CC1(CN2CCO[C@H]3CCCC[C@@H]32)CC1 ZINC000336145594 134102191 /nfs/dbraw/zinc/10/21/91/134102191.db2.gz DPWXKNARRRZYEN-RYUDHWBXSA-N 0 0 220.316 1.934 10 30 BDEERN CN1CCN(C(=O)CC2CC(C)(C)C2)C[C@H]1C#N ZINC000336439586 134147047 /nfs/dbraw/zinc/14/70/47/134147047.db2.gz RCEOTCLRTZVBKW-GFCCVEGCSA-N 0 0 249.358 1.479 10 30 BDEERN C=C(C)CN(C)c1cc(COC)nc2ncnn21 ZINC000301983809 134156869 /nfs/dbraw/zinc/15/68/69/134156869.db2.gz AWZLODMYPAWSLN-UHFFFAOYSA-N 0 0 247.302 1.283 10 30 BDEERN CC[C@H](C)NC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000359049177 134193595 /nfs/dbraw/zinc/19/35/95/134193595.db2.gz CWEAEMYDHXCVDV-IVZWLZJFSA-N 0 0 209.293 1.776 10 30 BDEERN N#Cc1cc(CN2CC(O)(C3CC3)C2)ccc1F ZINC000219212017 134276356 /nfs/dbraw/zinc/27/63/56/134276356.db2.gz QEJCTKVNPKIFPF-UHFFFAOYSA-N 0 0 246.285 1.654 10 30 BDEERN CCCN(CC#N)C(=O)[C@H]1CCCn2ccnc21 ZINC000175038784 134284177 /nfs/dbraw/zinc/28/41/77/134284177.db2.gz WHIUJJRXXZRMHR-NSHDSACASA-N 0 0 246.314 1.523 10 30 BDEERN C[C@@H](C#N)N1CCC[C@H](c2nncn2C2CC2)C1 ZINC000182219390 134343129 /nfs/dbraw/zinc/34/31/29/134343129.db2.gz YYCHDCFXWDBFFG-QWRGUYRKSA-N 0 0 245.330 1.704 10 30 BDEERN Cc1cnc([C@H](C)NC(=O)[C@@H](C)C#N)o1 ZINC000226615369 134367926 /nfs/dbraw/zinc/36/79/26/134367926.db2.gz SVDFOQKUJROTJC-XPUUQOCRSA-N 0 0 207.233 1.320 10 30 BDEERN N#CC1(CN2CCC[C@H](n3cncn3)C2)CC1 ZINC000408108880 134394062 /nfs/dbraw/zinc/39/40/62/134394062.db2.gz CNOUTEFFVJXIRE-NSHDSACASA-N 0 0 231.303 1.219 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)Nc1nn(C)cc1C#N ZINC000230058612 134480100 /nfs/dbraw/zinc/48/01/00/134480100.db2.gz XVMILMDFSGVWCE-PSASIEDQSA-N 0 0 232.287 1.666 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cncc(F)c1 ZINC000124869609 134607495 /nfs/dbraw/zinc/60/74/95/134607495.db2.gz WKQWILKPGRXDJS-GZMMTYOYSA-N 0 0 233.246 1.643 10 30 BDEERN C=C(C)CNC(=O)N(C)[C@@H](C)c1cnn(C)c1 ZINC000156288284 134709904 /nfs/dbraw/zinc/70/99/04/134709904.db2.gz YBIOUKNKJJKKSO-JTQLQIEISA-N 0 0 236.319 1.699 10 30 BDEERN Cc1c(C(=O)N[C@H]2CCC[C@@H]2C#N)cnn1C ZINC000061888776 134804125 /nfs/dbraw/zinc/80/41/25/134804125.db2.gz RDLAOJLOYDEMSU-KOLCDFICSA-N 0 0 232.287 1.151 10 30 BDEERN C[C@H](C#N)C(=O)N[C@@H]1COc2ccccc21 ZINC000070530839 134919971 /nfs/dbraw/zinc/91/99/71/134919971.db2.gz VQDHRBMRTJQLHR-PSASIEDQSA-N 0 0 216.240 1.396 10 30 BDEERN C=CCS(=O)(=O)N(C)CCC(C)C ZINC000308142000 135014193 /nfs/dbraw/zinc/01/41/93/135014193.db2.gz JGCYZMNLUPDAKF-UHFFFAOYSA-N 0 0 205.323 1.480 10 30 BDEERN CCn1nccc1CN[C@@H]1CCC[C@@H]1C#N ZINC000163666265 135041268 /nfs/dbraw/zinc/04/12/68/135041268.db2.gz VMKXAHBCEWDVAN-ZYHUDNBSSA-N 0 0 218.304 1.685 10 30 BDEERN COC(=O)[C@H](CC(C)C)N[C@@H]1CCC[C@H]1C#N ZINC000251447005 135069885 /nfs/dbraw/zinc/06/98/85/135069885.db2.gz WNVPUKXXEIQHLR-TUAOUCFPSA-N 0 0 238.331 1.856 10 30 BDEERN CC[C@H](C)CN(C)S(=O)(=O)[C@H](C)C#N ZINC000251521528 135070723 /nfs/dbraw/zinc/07/07/23/135070723.db2.gz AESMZDGUTHNSNR-DTWKUNHWSA-N 0 0 218.322 1.206 10 30 BDEERN C#C[C@]1(O)C[C@H](C)[N@+](C)([O-])[C@@H]2CCCC[C@H]21 ZINC000255988831 135130584 /nfs/dbraw/zinc/13/05/84/135130584.db2.gz MWFCMXJZHKNTGD-ZSLBOAEBSA-N 0 0 223.316 1.646 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1cccnc1 ZINC000259931592 135145646 /nfs/dbraw/zinc/14/56/46/135145646.db2.gz KKVQJOFHGKEDSX-VXGBXAGGSA-N 0 0 229.283 1.433 10 30 BDEERN C=CCOCCCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000079537242 135330119 /nfs/dbraw/zinc/33/01/19/135330119.db2.gz LHAWLQXDQXSAMR-RYUDHWBXSA-N 0 0 241.331 1.653 10 30 BDEERN Cc1nocc1CN[C@H]1CCC[C@@H]1C#N ZINC000334239145 135398892 /nfs/dbraw/zinc/39/88/92/135398892.db2.gz KOMUFJSXZZHNBT-KOLCDFICSA-N 0 0 205.261 1.765 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)C#Cc1ccc2c(c1)OCO2 ZINC000135864598 135590918 /nfs/dbraw/zinc/59/09/18/135590918.db2.gz MYKDQZRVTDWYNU-ONGXEEELSA-N 0 0 243.262 1.291 10 30 BDEERN N#Cc1nccn1C[C@@H]1Cc2ccccc2O1 ZINC000094939852 135622165 /nfs/dbraw/zinc/62/21/65/135622165.db2.gz HBBZNKYYVGZUDQ-NSHDSACASA-N 0 0 225.251 1.758 10 30 BDEERN CC=C=CC(=O)c1c(Br)nnn1C ZINC000306986613 397962795 /nfs/dbraw/zinc/96/27/95/397962795.db2.gz PDBCEOTUHZDLOV-UHFFFAOYSA-N 0 0 242.076 1.174 10 30 BDEERN C=C(C)CC(=O)c1cnn2ccncc12 ZINC000231935051 397978845 /nfs/dbraw/zinc/97/88/45/397978845.db2.gz SKDCRFBVTQUNJZ-UHFFFAOYSA-N 0 0 201.229 1.878 10 30 BDEERN N#CC[C@@H]1CC(=O)N1Cc1ccccc1 ZINC000260319936 398079402 /nfs/dbraw/zinc/07/94/02/398079402.db2.gz UNSITOIHCKYYGH-LLVKDONJSA-N 0 0 200.241 1.701 10 30 BDEERN N#Cc1cncc(C#Cc2cccc(CO)c2)c1 ZINC000116293319 409668737 /nfs/dbraw/zinc/66/87/37/409668737.db2.gz STYXAOBBPPQSSU-UHFFFAOYSA-N 0 0 234.258 1.845 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccccc1[N+](=O)[O-] ZINC000019836040 409778424 /nfs/dbraw/zinc/77/84/24/409778424.db2.gz QYEGBSLVNHSHFX-JTQLQIEISA-N 0 0 237.211 1.357 10 30 BDEERN C[C@@H](CN(C)C(=O)OC(C)(C)C)/C(N)=N\O ZINC000054138827 409953653 /nfs/dbraw/zinc/95/36/53/409953653.db2.gz IQFCEJTWEISRPL-ZETCQYMHSA-N 0 0 231.296 1.236 10 30 BDEERN C#CCNC(=O)CSc1ccc(F)cc1N ZINC000037195273 166173313 /nfs/dbraw/zinc/17/33/13/166173313.db2.gz XARCLJQCKIVJFI-UHFFFAOYSA-N 0 0 238.287 1.249 10 30 BDEERN C#CCNC(=O)[C@@H](C)Nc1cccc(F)c1C#N ZINC000036158095 166182976 /nfs/dbraw/zinc/18/29/76/166182976.db2.gz WFOKMAXLOYZUEU-SECBINFHSA-N 0 0 245.257 1.247 10 30 BDEERN C#CCN[C@@H](C)c1nc2ccccc2n1C ZINC000019875629 166190221 /nfs/dbraw/zinc/19/02/21/166190221.db2.gz BVVCTJQCJOOYPO-JTQLQIEISA-N 0 0 213.284 1.857 10 30 BDEERN C#CCN[C@@](C)(C#N)CCc1ccc(O)cc1 ZINC000051962856 166190759 /nfs/dbraw/zinc/19/07/59/166190759.db2.gz HEBIUOUIIUGDPL-CQSZACIVSA-N 0 0 228.295 1.830 10 30 BDEERN C#CCN[C@H](C#N)c1ccccc1OC ZINC000051962795 166192674 /nfs/dbraw/zinc/19/26/74/166192674.db2.gz IAKHEFMWBIBDLN-LLVKDONJSA-N 0 0 200.241 1.483 10 30 BDEERN C(=Nc1nnc2nc[nH]n12)c1ccccc1 ZINC000006259040 166229660 /nfs/dbraw/zinc/22/96/60/166229660.db2.gz HRCGXEKREOKNJF-IZZDOVSWSA-N 0 0 212.216 1.203 10 30 BDEERN C=CCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21 ZINC000019966807 166350799 /nfs/dbraw/zinc/35/07/99/166350799.db2.gz GGEIZERBCURBLR-UHFFFAOYSA-N 0 0 232.195 1.310 10 30 BDEERN C=CCNC(=O)COc1cccc([C@H](C)O)c1 ZINC000035627889 166373159 /nfs/dbraw/zinc/37/31/59/166373159.db2.gz XVPUSAASSADNFT-JTQLQIEISA-N 0 0 235.283 1.421 10 30 BDEERN C=CCNC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000040465455 166390963 /nfs/dbraw/zinc/39/09/63/166390963.db2.gz UUMZOBKPJHEREC-ZDUSSCGKSA-N 0 0 246.310 1.036 10 30 BDEERN CC(C)(C)OC(=O)[C@](N)(C#N)Cc1ccccc1 ZINC000098088379 166673196 /nfs/dbraw/zinc/67/31/96/166673196.db2.gz TVXJNUSLTDPAHS-CQSZACIVSA-N 0 0 246.310 1.792 10 30 BDEERN CC(C)NC(=O)NCc1ccc(C#CCO)cc1 ZINC000049589737 167073460 /nfs/dbraw/zinc/07/34/60/167073460.db2.gz ANJKHRMZAIKYOW-UHFFFAOYSA-N 0 0 246.310 1.238 10 30 BDEERN CC(C)NC(=O)c1cc(F)ccc1C#CCCO ZINC000037568519 167086149 /nfs/dbraw/zinc/08/61/49/167086149.db2.gz FEVNAZAABQQLMA-UHFFFAOYSA-N 0 0 249.285 1.698 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1CNc1cnc(C#N)cn1 ZINC000126378039 167517489 /nfs/dbraw/zinc/51/74/89/167517489.db2.gz USSYLVOSHZRBMY-GXFFZTMASA-N 0 0 246.314 1.821 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000233356874 411228700 /nfs/dbraw/zinc/22/87/00/411228700.db2.gz CJGIOFUWACNYRV-MXWKQRLJSA-N 0 0 209.289 1.472 10 30 BDEERN CC1(C)CC(O)CC(C)(C)N1OCC#N ZINC000039109202 167888811 /nfs/dbraw/zinc/88/88/11/167888811.db2.gz ZBMVDLSJGAXICQ-UHFFFAOYSA-N 0 0 212.293 1.455 10 30 BDEERN CC1=C(N2CC2)C(=O)c2c(O)cccc2C1=O ZINC000029390588 168088624 /nfs/dbraw/zinc/08/86/24/168088624.db2.gz SASFDOZCAVTJTQ-UHFFFAOYSA-N 0 0 229.235 1.361 10 30 BDEERN CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@H]1C=O ZINC000100071190 168134020 /nfs/dbraw/zinc/13/40/20/168134020.db2.gz KIIIYTQARZPICB-GFCCVEGCSA-N 0 0 230.267 1.841 10 30 BDEERN CCC(C#N)(CC)NC(=O)c1ccncc1 ZINC000040359360 168260269 /nfs/dbraw/zinc/26/02/69/168260269.db2.gz NYSNNKATIBDUKP-UHFFFAOYSA-N 0 0 217.272 1.894 10 30 BDEERN CCC(C#N)(CC)NC(=O)[C@@H]1CCOC1 ZINC000048626629 168260341 /nfs/dbraw/zinc/26/03/41/168260341.db2.gz AJQLARGAVRXSTJ-SECBINFHSA-N 0 0 210.277 1.221 10 30 BDEERN CCN(C[C@@H](C)C(=O)OC)c1ccc(C#N)cn1 ZINC000301661693 169879856 /nfs/dbraw/zinc/87/98/56/169879856.db2.gz MTYBQNXICQCRBA-SNVBAGLBSA-N 0 0 247.298 1.589 10 30 BDEERN CCN(C[C@H](C)C#N)c1nnc(C)c(C)c1C#N ZINC000042448226 169889656 /nfs/dbraw/zinc/88/96/56/169889656.db2.gz XYCQHBUACFMICQ-SECBINFHSA-N 0 0 243.314 1.951 10 30 BDEERN CCNC(=O)CCOc1ccccc1C#N ZINC000051759503 170053559 /nfs/dbraw/zinc/05/35/59/170053559.db2.gz IJQBCMMOYAHKEL-UHFFFAOYSA-N 0 0 218.256 1.463 10 30 BDEERN CCNC(=O)CN(CC)c1ccccc1C#N ZINC000042370723 170057561 /nfs/dbraw/zinc/05/75/61/170057561.db2.gz SNXUJZXNGYDPPX-UHFFFAOYSA-N 0 0 231.299 1.521 10 30 BDEERN CCNC(=O)CN[C@@H]1CCCCC[C@@H]1C#N ZINC000054825301 170065540 /nfs/dbraw/zinc/06/55/40/170065540.db2.gz UWEJJSBYHXNIIH-GHMZBOCLSA-N 0 0 223.320 1.185 10 30 BDEERN CCNC(=O)N[C@H](C)c1cccc(C#CCO)c1 ZINC000049589937 170083045 /nfs/dbraw/zinc/08/30/45/170083045.db2.gz ZAEWUZLLLXFXNM-LLVKDONJSA-N 0 0 246.310 1.411 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1ccc(F)c(C#N)c1 ZINC000051636731 170089158 /nfs/dbraw/zinc/08/91/58/170089158.db2.gz QMMGGQULRSFTGM-MRVPVSSYSA-N 0 0 235.262 1.634 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1nc(C)ccc1C#N ZINC000043395732 170089407 /nfs/dbraw/zinc/08/94/07/170089407.db2.gz GVAFIWUARQVGNT-SECBINFHSA-N 0 0 232.287 1.198 10 30 BDEERN CCNC(=O)[C@H](C)N(CCC#N)CC(C)C ZINC000049800856 170092951 /nfs/dbraw/zinc/09/29/51/170092951.db2.gz ZNELRYLQTILHLI-NSHDSACASA-N 0 0 225.336 1.383 10 30 BDEERN CCNC(=O)c1cc(N(C)[C@H](C)CC#N)ccn1 ZINC000063095949 170100196 /nfs/dbraw/zinc/10/01/96/170100196.db2.gz OCTWZOWQIOQYIU-SNVBAGLBSA-N 0 0 246.314 1.570 10 30 BDEERN CCOC(=O)/C(=N\OCc1ccccc1)C(C)=O ZINC000077051517 170181175 /nfs/dbraw/zinc/18/11/75/170181175.db2.gz CEADWDFQIWMXQB-OWBHPGMISA-N 0 0 249.266 1.711 10 30 BDEERN CCOC(=O)C(C#N)=NNc1cc(C)ccc1O ZINC000059449510 170181802 /nfs/dbraw/zinc/18/18/02/170181802.db2.gz LYLJFUZQEQQCIN-XNTDXEJSSA-N 0 0 247.254 1.555 10 30 BDEERN CCOC(=O)CC(=O)COc1ccc(C#N)cc1 ZINC000070169145 170193298 /nfs/dbraw/zinc/19/32/98/170193298.db2.gz NINDKNYVBUQFQU-UHFFFAOYSA-N 0 0 247.250 1.459 10 30 BDEERN CCOC(=O)C(C#N)CC(=O)c1ccccc1 ZINC000020198513 170263215 /nfs/dbraw/zinc/26/32/15/170263215.db2.gz RUJHSLCAIKFIGF-NSHDSACASA-N 0 0 231.251 1.962 10 30 BDEERN CCOC(=O)[C@H](C#N)c1nccc(C)c1N ZINC000082287573 170263787 /nfs/dbraw/zinc/26/37/87/170263787.db2.gz FRONOXZUQARUJS-MRVPVSSYSA-N 0 0 219.244 1.143 10 30 BDEERN CCOC(=O)[C@H](C)Nc1ccc(N)cc1C#N ZINC000049372092 170269265 /nfs/dbraw/zinc/26/92/65/170269265.db2.gz VNHBXDASJTXULZ-QMMMGPOBSA-N 0 0 233.271 1.504 10 30 BDEERN CCOC(=O)[C@](C)(C#N)c1ccncc1 ZINC000075604588 170282777 /nfs/dbraw/zinc/28/27/77/170282777.db2.gz WGJUPVGWAYMVMN-LLVKDONJSA-N 0 0 204.229 1.426 10 30 BDEERN CCO[C@@H]1CC(=O)C=C(c2ccco2)O1 ZINC000039099605 170479125 /nfs/dbraw/zinc/47/91/25/170479125.db2.gz PMVUNMUQEMVAOX-NSHDSACASA-N 0 0 208.213 1.973 10 30 BDEERN CCOc1ccc(OCC/C(N)=N/O)cc1 ZINC000019518569 170556312 /nfs/dbraw/zinc/55/63/12/170556312.db2.gz WODILUVCNHXVQF-UHFFFAOYSA-N 0 0 224.260 1.601 10 30 BDEERN CCOc1ccccc1N1C[C@H](C#N)CC1=O ZINC000033434106 170594191 /nfs/dbraw/zinc/59/41/91/170594191.db2.gz VVWCMEOYENUQKR-JTQLQIEISA-N 0 0 230.267 1.962 10 30 BDEERN CC[C@@H](CC#N)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000103659538 170811052 /nfs/dbraw/zinc/81/10/52/170811052.db2.gz VMUKMGZOOOYBBG-GARJFASQSA-N 0 0 232.283 1.630 10 30 BDEERN CC[C@@H]1N(C(=O)OC(C)(C)C)C1(C#N)C#N ZINC000039102296 171143613 /nfs/dbraw/zinc/14/36/13/171143613.db2.gz DMVQZARPZLIZSS-BVVIDWAXSA-N 0 0 221.260 1.802 10 30 BDEERN CC[C@@](C)(C#N)N1C(=O)c2ccncc2C1=O ZINC000071336724 171161860 /nfs/dbraw/zinc/16/18/60/171161860.db2.gz WNEDFNIBWLVNND-LBPRGKRZSA-N 0 0 229.239 1.370 10 30 BDEERN CC[C@@](C)(C#N)N1C(=O)C(C)=C(C)C1=O ZINC000070800697 171162786 /nfs/dbraw/zinc/16/27/86/171162786.db2.gz PWXAUFLOLCABFJ-NSHDSACASA-N 0 0 206.245 1.384 10 30 BDEERN CCc1ccc([C@H]2CO[S@@](=O)O2)nc1 ZINC000090415585 171845920 /nfs/dbraw/zinc/84/59/20/171845920.db2.gz RLUBECZRQNXWLE-OTYXRUKQSA-N 0 0 213.258 1.311 10 30 BDEERN CN(C(=O)OC(C)(C)C)C(C)(C)C=O ZINC000088613754 172323692 /nfs/dbraw/zinc/32/36/92/172323692.db2.gz JUJWZUXFWXFHJZ-UHFFFAOYSA-N 0 0 201.266 1.831 10 30 BDEERN CN(C)C(=O)CN[C@H]1CCCCC[C@H]1C#N ZINC000054824912 172371926 /nfs/dbraw/zinc/37/19/26/172371926.db2.gz VTMJWBRSBBSWIC-QWRGUYRKSA-N 0 0 223.320 1.137 10 30 BDEERN CN(C[C@@]1(C=O)CCOC1)c1cccc(F)c1 ZINC000051178864 172820595 /nfs/dbraw/zinc/82/05/95/172820595.db2.gz NJOVXUQOTDLTPP-CYBMUJFWSA-N 0 0 237.274 1.868 10 30 BDEERN CN(Cc1ccccc1)C(=O)CCC#N ZINC000049812377 172867606 /nfs/dbraw/zinc/86/76/06/172867606.db2.gz PPWKUPNRDFFFDG-UHFFFAOYSA-N 0 0 202.257 1.949 10 30 BDEERN CN1CCCN(c2ccc(C#N)cc2)CC1=O ZINC000228027297 173015888 /nfs/dbraw/zinc/01/58/88/173015888.db2.gz IHIFBHOFAGTXLC-UHFFFAOYSA-N 0 0 229.283 1.227 10 30 BDEERN CNC(=O)CCOc1ccc(/C(C)=N/O)cc1 ZINC000051759889 173261576 /nfs/dbraw/zinc/26/15/76/173261576.db2.gz AQJURVDCNBUIII-NTEUORMPSA-N 0 0 236.271 1.400 10 30 BDEERN CNC(=O)O/N=C1\CCc2cc(OC)ccc21 ZINC000036020264 173293304 /nfs/dbraw/zinc/29/33/04/173293304.db2.gz YNJLVXBGLDKDOD-SDNWHVSQSA-N 0 0 234.255 1.702 10 30 BDEERN CNC(=O)[C@@H](C)Nc1cccc(Cl)c1C#N ZINC000052904241 173295706 /nfs/dbraw/zinc/29/57/06/173295706.db2.gz QYXZHWKVPKGWFL-SSDOTTSWSA-N 0 0 237.690 1.758 10 30 BDEERN CNC(=O)[C@H](C)Nc1ccc(Cl)cc1C#N ZINC000052857778 173304105 /nfs/dbraw/zinc/30/41/05/173304105.db2.gz PPJYLZUXQGOTCK-ZETCQYMHSA-N 0 0 237.690 1.758 10 30 BDEERN CNC(=O)[C@H](C)Nc1cc(C#N)ccc1C ZINC000050430339 173304175 /nfs/dbraw/zinc/30/41/75/173304175.db2.gz MPEHTFDIWNHETI-VIFPVBQESA-N 0 0 217.272 1.413 10 30 BDEERN CN[C@@H](C#N)Cn1c(C)nc2ccccc21 ZINC000045321320 173410937 /nfs/dbraw/zinc/41/09/37/173410937.db2.gz SJSWMRANBXCOBI-JTQLQIEISA-N 0 0 214.272 1.456 10 30 BDEERN CNc1ccc(OCC(=O)N(C)CCC#N)cc1 ZINC000038056856 173479789 /nfs/dbraw/zinc/47/97/89/173479789.db2.gz QDMKCOCWDMERBD-UHFFFAOYSA-N 0 0 247.298 1.479 10 30 BDEERN COC(=O)CCNc1ccc(C#N)cc1F ZINC000037753344 173563967 /nfs/dbraw/zinc/56/39/67/173563967.db2.gz ROGDTYQVIYGRTJ-UHFFFAOYSA-N 0 0 222.219 1.672 10 30 BDEERN COC(=O)c1cc(C)c(C)c(C#N)c1N ZINC000039085402 173851737 /nfs/dbraw/zinc/85/17/37/173851737.db2.gz UYJODZSTIVERRC-UHFFFAOYSA-N 0 0 204.229 1.544 10 30 BDEERN COC(=O)c1ccc(N)c(OCCCC#N)c1 ZINC000037289892 173881963 /nfs/dbraw/zinc/88/19/63/173881963.db2.gz GVCLHOPCNUYTGT-UHFFFAOYSA-N 0 0 234.255 1.738 10 30 BDEERN COC1=CC(=O)C(=O)C(Cc2ccccc2)C1=O ZINC000103246400 174012741 /nfs/dbraw/zinc/01/27/41/174012741.db2.gz GFWZCNDMMYPESA-UHFFFAOYSA-N 0 0 244.246 1.723 10 30 BDEERN C=C1C(=O)c2ccnc(C)c2C(=O)C1OC ZINC000001842618 174012975 /nfs/dbraw/zinc/01/29/75/174012975.db2.gz CYEQNCOGYHCBOC-UHFFFAOYSA-N 0 0 217.224 1.689 10 30 BDEERN COC1=CC(=O)c2cccc(O)c2C1=O ZINC000013335510 174014089 /nfs/dbraw/zinc/01/40/89/174014089.db2.gz HOFSOQDUZIZMBA-UHFFFAOYSA-N 0 0 204.181 1.302 10 30 biogenic,in-vitro BDEERN COCCN(c1nnc(C)c(C)c1C#N)C1CC1 ZINC000042519429 174304140 /nfs/dbraw/zinc/30/41/40/174304140.db2.gz MLSNPMJMTUXTMB-UHFFFAOYSA-N 0 0 246.314 1.580 10 30 BDEERN COc1cc(NCC#N)cc(OC)c1OC ZINC000020042459 175001812 /nfs/dbraw/zinc/00/18/12/175001812.db2.gz WBPRBUHGDZOAAX-UHFFFAOYSA-N 0 0 222.244 1.648 10 30 BDEERN COc1cc(OC)cc(OCC[C@@H](N)C#N)c1 ZINC000019666739 175010114 /nfs/dbraw/zinc/01/01/14/175010114.db2.gz XCYQGYVYDCXGCM-SECBINFHSA-N 0 0 236.271 1.324 10 30 BDEERN COc1cc(OC)nc(SCC#N)n1 ZINC000039121176 175011848 /nfs/dbraw/zinc/01/18/48/175011848.db2.gz NBHYYMKGPTWMQL-UHFFFAOYSA-N 0 0 211.246 1.109 10 30 BDEERN COc1ccc(Cl)cc1C/C(N)=N/O ZINC000022147479 175120320 /nfs/dbraw/zinc/12/03/20/175120320.db2.gz HTSYWAKTVVSZCJ-UHFFFAOYSA-N 0 0 214.652 1.638 10 30 BDEERN COc1ccc([C@@H](N)C#N)c(OC)c1OC ZINC000019257780 175179359 /nfs/dbraw/zinc/17/93/59/175179359.db2.gz KUCAFTVVMGNMJG-QMMMGPOBSA-N 0 0 222.244 1.236 10 30 BDEERN COc1ccc2c(c1)CCC[C@@]2(N)C#N ZINC000019275191 175207410 /nfs/dbraw/zinc/20/74/10/175207410.db2.gz KHJBHDHOMOJKIW-GFCCVEGCSA-N 0 0 202.257 1.709 10 30 BDEERN COc1ccc2ncc(C#N)c(OCCO)c2c1 ZINC000053994711 175230142 /nfs/dbraw/zinc/23/01/42/175230142.db2.gz XLZGNJGKVVRJAW-UHFFFAOYSA-N 0 0 244.250 1.486 10 30 BDEERN COc1cccc(C(=O)NC(C)(C)C#N)c1O ZINC000040221136 175244086 /nfs/dbraw/zinc/24/40/86/175244086.db2.gz HYXHZRXTMXYIJQ-UHFFFAOYSA-N 0 0 234.255 1.433 10 30 BDEERN COc1cccc(C2=CC(=O)C[C@](C)(O)C2)c1O ZINC000040175008 175249179 /nfs/dbraw/zinc/24/91/79/175249179.db2.gz WOVXIGRUZYZPKC-CQSZACIVSA-N 0 0 248.278 1.898 10 30 BDEERN COc1cccc(OC)c1C(=O)NC(C)(C)C#N ZINC000040349681 175281495 /nfs/dbraw/zinc/28/14/95/175281495.db2.gz KMGLUTXSNLOBPI-UHFFFAOYSA-N 0 0 248.282 1.736 10 30 BDEERN COc1ccccc1-c1cc(=O)[nH]cc1C#N ZINC000090555175 175308568 /nfs/dbraw/zinc/30/85/68/175308568.db2.gz SRQGRPXTVKFMCC-UHFFFAOYSA-N 0 0 226.235 1.922 10 30 BDEERN COc1ccccc1C=NNc1n[nH]c(=S)[nH]1 ZINC000006248867 175315973 /nfs/dbraw/zinc/31/59/73/175315973.db2.gz VSXQGJGKCLLVLG-IZZDOVSWSA-N 0 0 249.299 1.922 10 30 BDEERN CSCC(=O)NCc1ccc(C#CCO)cc1 ZINC000049587820 175459794 /nfs/dbraw/zinc/45/97/94/175459794.db2.gz POHFOULUBPAFPX-UHFFFAOYSA-N 0 0 249.335 1.010 10 30 BDEERN C[C@@H](Oc1cccnc1)C(=O)/C=C\N(C)C ZINC000077045793 176006392 /nfs/dbraw/zinc/00/63/92/176006392.db2.gz SCXDZZBYICSCAT-BJPMOSCESA-N 0 0 220.272 1.493 10 30 BDEERN C[C@@H]1CC(=O)N(Cc2sccc2C#CCO)C1 ZINC000062817515 176048790 /nfs/dbraw/zinc/04/87/90/176048790.db2.gz FYKOCENLAUHVAQ-SNVBAGLBSA-N 0 0 249.335 1.460 10 30 BDEERN C[C@@H]1CN(c2ccc(N)cc2C#N)CCCO1 ZINC000061916710 176319363 /nfs/dbraw/zinc/31/93/63/176319363.db2.gz LHHSGHNYVKMUMD-SNVBAGLBSA-N 0 0 231.299 1.756 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(C#N)ccn1 ZINC000283153203 176345901 /nfs/dbraw/zinc/34/59/01/176345901.db2.gz STQLMMZBLPPGNG-NXEZZACHSA-N 0 0 245.282 1.203 10 30 BDEERN C[C@H](C#N)N1C(=O)C[C@](C)(c2ccccc2)C1=O ZINC000040222406 176554369 /nfs/dbraw/zinc/55/43/69/176554369.db2.gz XRYRHLWJAJDNMM-QMTHXVAHSA-N 0 0 242.278 1.615 10 30 BDEERN C[C@H](CC#N)N(C)c1cc2c(cc1N)OCCO2 ZINC000063086806 176596267 /nfs/dbraw/zinc/59/62/67/176596267.db2.gz IUCDJQWMYGIAQI-SECBINFHSA-N 0 0 247.298 1.778 10 30 BDEERN C[C@H](CN(C)c1nc2ccccc2o1)/C(N)=N/O ZINC000042458513 176654677 /nfs/dbraw/zinc/65/46/77/176654677.db2.gz CVHHKWJGQZLEQX-MRVPVSSYSA-N 0 0 248.286 1.647 10 30 BDEERN C[C@H]1CCCCN(S(=O)(=O)CCC#N)C1 ZINC000336254685 177070919 /nfs/dbraw/zinc/07/09/19/177070919.db2.gz IYPUJCIAJYOGBL-JTQLQIEISA-N 0 0 230.333 1.352 10 30 BDEERN C[C@H]1CCCN1C(=O)c1ccc(/C(N)=N/O)cc1 ZINC000037912440 177107910 /nfs/dbraw/zinc/10/79/10/177107910.db2.gz ZZVSCKPQHUJZBS-VIFPVBQESA-N 0 0 247.298 1.406 10 30 BDEERN C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1[C@@H]1CCCC[C@@H]1C#N ZINC000042428740 177197797 /nfs/dbraw/zinc/19/77/97/177197797.db2.gz ZIROMMKPKNJDQK-QNWHQSFQSA-N 0 0 249.358 1.655 10 30 BDEERN C[C@H]1COCCN1Cc1ccccc1C#CCO ZINC000049618258 177291840 /nfs/dbraw/zinc/29/18/40/177291840.db2.gz XDMNYDJCGIYJSO-ZDUSSCGKSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)NCc1cccc(C#N)c1 ZINC000170808380 177347346 /nfs/dbraw/zinc/34/73/46/177347346.db2.gz NXIVILFOCQFLTN-CABZTGNLSA-N 0 0 229.283 1.766 10 30 BDEERN C[C@@H]1CCN(c2nccc(C#N)n2)[C@H]1C ZINC000297467309 177428060 /nfs/dbraw/zinc/42/80/60/177428060.db2.gz KOYIUWKZTVBYAK-BDAKNGLRSA-N 0 0 202.261 1.583 10 30 BDEERN C[C@](C#N)(Cc1cccc(Cl)c1)NN ZINC000057496085 177440945 /nfs/dbraw/zinc/44/09/45/177440945.db2.gz YJNCBUKXGMUPMT-SNVBAGLBSA-N 0 0 209.680 1.628 10 30 BDEERN Cc1nc(N)cc(Br)c1C#N ZINC000238548864 487667103 /nfs/dbraw/zinc/66/71/03/487667103.db2.gz TVMHGFZJALXVJS-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+](C)CCOCc1ccccc1 ZINC000383869998 487678671 /nfs/dbraw/zinc/67/86/71/487678671.db2.gz VNLFWVNXFXNZET-ZDUSSCGKSA-N 0 0 249.310 1.774 10 30 BDEERN N#Cc1cc(N2CCC[C@@H]2CCCO)ncn1 ZINC000310094139 323127856 /nfs/dbraw/zinc/12/78/56/323127856.db2.gz UAINKFNVNRQYRQ-LLVKDONJSA-N 0 0 232.287 1.090 10 30 BDEERN C(=N\CC1CC1)\c1cn(C[C@H]2CCOC2)nn1 ZINC000536958645 323970085 /nfs/dbraw/zinc/97/00/85/323970085.db2.gz JNPVQFSDWJZLSI-PZHUPROXSA-N 0 0 234.303 1.144 10 30 BDEERN CCC/N=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536958572 323970352 /nfs/dbraw/zinc/97/03/52/323970352.db2.gz INXQCRFHRGBVND-GWHHBTOMSA-N 0 0 222.292 1.144 10 30 BDEERN COC[C@H]1C[C@@H](C#N)CN1C(=O)OC(C)(C)C ZINC000116180160 324185487 /nfs/dbraw/zinc/18/54/87/324185487.db2.gz IAMHBYJCUZOYSI-VHSXEESVSA-N 0 0 240.303 1.782 10 30 BDEERN COC[C@@H]1C[C@@H](C#N)CN1C(=O)OC(C)(C)C ZINC000116180158 324185384 /nfs/dbraw/zinc/18/53/84/324185384.db2.gz IAMHBYJCUZOYSI-UWVGGRQHSA-N 0 0 240.303 1.782 10 30 BDEERN N#Cc1cnc(N2C[C@H]3CCC[C@@H]32)cn1 ZINC000547790242 325398480 /nfs/dbraw/zinc/39/84/80/325398480.db2.gz BROLENBOJOJWHI-SCZZXKLOSA-N 0 0 200.245 1.337 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000251597600 325678513 /nfs/dbraw/zinc/67/85/13/325678513.db2.gz GAGQTYMHCIMHOQ-YTWAJWBKSA-N 0 0 222.288 1.220 10 30 BDEERN N#Cc1cccc(C(=O)NCC2CC(O)C2)c1 ZINC000091425328 325686682 /nfs/dbraw/zinc/68/66/82/325686682.db2.gz HLBHMKSSMBUWSF-UHFFFAOYSA-N 0 0 230.267 1.059 10 30 BDEERN COc1ccc([C@@H]2CC(=O)ON2C)cc1 ZINC000584629570 488019678 /nfs/dbraw/zinc/01/96/78/488019678.db2.gz HTHMMFHYPJAWSF-JTQLQIEISA-N 0 0 207.229 1.530 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CC=C(C(F)(F)F)CC1 ZINC000382522118 487546008 /nfs/dbraw/zinc/54/60/08/487546008.db2.gz BEOGNLNFSBGFPR-QMMMGPOBSA-N 0 0 235.205 1.820 10 30 BDEERN CCc1nnc(CN2CCC(C)(C#N)CC2)n1C ZINC000408157601 490131464 /nfs/dbraw/zinc/13/14/64/490131464.db2.gz DUKAZUCOGPYAIA-UHFFFAOYSA-N 0 0 247.346 1.503 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]1(C)CC(C)C ZINC000234590838 582461192 /nfs/dbraw/zinc/46/11/92/582461192.db2.gz KXOAVUXAINJSKZ-IUCAKERBSA-N 0 0 206.669 1.930 10 30 BDEERN C=C[C@H](C)NC(=S)NC[C@@H](C)COC ZINC000757134190 582510204 /nfs/dbraw/zinc/51/02/04/582510204.db2.gz LLVHBDHQKNVCSH-BDAKNGLRSA-N 0 0 216.350 1.308 10 30 BDEERN C=C1CC[C@H]([C@@H]2NC(=O)NC2=O)C1(C)C ZINC000026460572 518665211 /nfs/dbraw/zinc/66/52/11/518665211.db2.gz NQXWFUCLDXZLDS-SFYZADRCSA-N 0 0 208.261 1.187 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H](C=O)CC1CC1 ZINC000139918349 518833704 /nfs/dbraw/zinc/83/37/04/518833704.db2.gz ZXCJNTBHTFXMTR-SECBINFHSA-N 0 0 213.277 1.879 10 30 BDEERN CC(C)(C)OC(=O)N[C@H](C=O)CC(F)F ZINC000140191764 518838383 /nfs/dbraw/zinc/83/83/83/518838383.db2.gz WKCCIGQNRRYJKN-LURJTMIESA-N 0 0 223.219 1.734 10 30 BDEERN C=C(Cl)CN1CC[C@@H](N2CCOCC2)C1 ZINC000173933851 534439185 /nfs/dbraw/zinc/43/91/85/534439185.db2.gz VOLIOXOYOYLRPF-LLVKDONJSA-N 0 0 230.739 1.145 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CCNCC1(F)F ZINC000261550862 534445654 /nfs/dbraw/zinc/44/56/54/534445654.db2.gz PTVJEIXRFHZHRZ-ZETCQYMHSA-N 0 0 238.665 1.100 10 30 BDEERN CCCCCCCC(=O)N[C@@H]1CCCNC1=O ZINC000106885783 519963908 /nfs/dbraw/zinc/96/39/08/519963908.db2.gz UWLHEMHHHKUWHK-LLVKDONJSA-N 0 0 240.347 1.742 10 30 BDEERN C=CCN(CCO)c1cccc(C)c1[N+](=O)[O-] ZINC000218861187 534833558 /nfs/dbraw/zinc/83/35/58/534833558.db2.gz OCIFEIXBMZKIEY-UHFFFAOYSA-N 0 0 236.271 1.888 10 30 BDEERN C=CCN(CCO)c1ncccc1Cl ZINC000158670472 534833773 /nfs/dbraw/zinc/83/37/73/534833773.db2.gz ZXKCNBZVEXFOJG-UHFFFAOYSA-N 0 0 212.680 1.720 10 30 BDEERN N#C[C@@H](Cc1c(F)cccc1F)C(N)=O ZINC000238855140 526494380 /nfs/dbraw/zinc/49/43/80/526494380.db2.gz QOSFKTFMRCQUBT-ZCFIWIBFSA-N 0 0 210.183 1.132 10 30 BDEERN CC(=O)N[C@@](C)(C#N)Cc1ccc(O)cc1 ZINC000263584046 526865167 /nfs/dbraw/zinc/86/51/67/526865167.db2.gz IUDXXXXLDAZPQK-GFCCVEGCSA-N 0 0 218.256 1.353 10 30 BDEERN C#CC[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000307201399 527175447 /nfs/dbraw/zinc/17/54/47/527175447.db2.gz COCRLKAZOXBNCU-JTQLQIEISA-N 0 0 225.288 1.646 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1cncc(C#N)n1 ZINC000401278866 528428022 /nfs/dbraw/zinc/42/80/22/528428022.db2.gz KONFRLVGTHSZQO-WPRPVWTQSA-N 0 0 202.261 1.949 10 30 BDEERN CC1(C)CN(c2ncc(N)cc2C#N)CCO1 ZINC000037759179 535359460 /nfs/dbraw/zinc/35/94/60/535359460.db2.gz NHUMJTJHSZDSSQ-UHFFFAOYSA-N 0 0 232.287 1.151 10 30 BDEERN CC[C@@H](C)CN(C)S(=O)(=O)[C@@H](C)C#N ZINC000083921149 535493065 /nfs/dbraw/zinc/49/30/65/535493065.db2.gz AESMZDGUTHNSNR-BDAKNGLRSA-N 0 0 218.322 1.206 10 30 BDEERN CCO[C@@H]1C[C@H](O)C12CCN([C@H](C)C#N)CC2 ZINC000248479678 535521834 /nfs/dbraw/zinc/52/18/34/535521834.db2.gz ZZJNOGTVVCXQIK-GRYCIOLGSA-N 0 0 238.331 1.150 10 30 BDEERN CCCn1ccnc(N2CCC(C=O)CC2)c1=O ZINC000061796151 535618483 /nfs/dbraw/zinc/61/84/83/535618483.db2.gz CVYKFBLBJMYRFQ-UHFFFAOYSA-N 0 0 249.314 1.069 10 30 BDEERN CC[C@@H]1COCCN1c1cc(C#N)ccn1 ZINC000036326897 535835442 /nfs/dbraw/zinc/83/54/42/535835442.db2.gz HSLUQSMIEYENOM-LLVKDONJSA-N 0 0 217.272 1.568 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000408378809 535926515 /nfs/dbraw/zinc/92/65/15/535926515.db2.gz HGVOQEJAUAZOTI-RYUDHWBXSA-N 0 0 236.315 1.706 10 30 BDEERN CC[C@H](N[C@H]1CCC[C@@H]1C#N)C(=O)OC ZINC000168350014 535946346 /nfs/dbraw/zinc/94/63/46/535946346.db2.gz CNAOXZGQRCDYAE-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN C=C[C@@H](C)NC(=S)NC[C@@H](C)COC ZINC000757134194 582510703 /nfs/dbraw/zinc/51/07/03/582510703.db2.gz LLVHBDHQKNVCSH-RKDXNWHRSA-N 0 0 216.350 1.308 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@H](C)CCOC ZINC000757136157 582515447 /nfs/dbraw/zinc/51/54/47/582515447.db2.gz ZCAOUXQHRKZVPI-RKDXNWHRSA-N 0 0 216.350 1.450 10 30 BDEERN COC[C@@H](C)C(=O)Oc1ccc(C#N)cc1 ZINC000103356358 585096845 /nfs/dbraw/zinc/09/68/45/585096845.db2.gz GLUHTTHEKZAOFF-SECBINFHSA-N 0 0 219.240 1.746 10 30 BDEERN O=C1Nc2c(c(F)ccc2F)[C@H]1S ZINC000757162239 586431838 /nfs/dbraw/zinc/43/18/38/586431838.db2.gz DJKATNZJHLVMFZ-SSDOTTSWSA-N 0 0 201.197 1.888 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)O[C@@H](C#N)C2CC2)O1 ZINC000125515815 590167233 /nfs/dbraw/zinc/16/72/33/590167233.db2.gz QRBMTBMLKFAHMU-JEZHCXPESA-N 0 0 209.245 1.399 10 30 BDEERN C#CCNC(=O)NC1C2CC3CC(C2)CC1C3 ZINC000127199690 590589755 /nfs/dbraw/zinc/58/97/55/590589755.db2.gz XEPDBYUWWJZDMR-UHFFFAOYSA-N 0 0 232.327 1.744 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)n1ccnc1 ZINC000130005690 591428893 /nfs/dbraw/zinc/42/88/93/591428893.db2.gz CYWALSSVBIQUML-RKDXNWHRSA-N 0 0 204.233 1.133 10 30 BDEERN C[C@@H](O)c1ccn(Cc2ccc(F)cc2C#N)n1 ZINC000133765933 591856021 /nfs/dbraw/zinc/85/60/21/591856021.db2.gz YTNCELNQTPELNV-SECBINFHSA-N 0 0 245.257 1.995 10 30 BDEERN C[C@H](O)c1ccn(Cc2ccc(C#N)cc2)n1 ZINC000133796081 591858806 /nfs/dbraw/zinc/85/88/06/591858806.db2.gz SABVJIDGPDTTDV-JTQLQIEISA-N 0 0 227.267 1.856 10 30 BDEERN COC(=O)c1ccccc1N(C)CC#N ZINC000050050813 631938914 /nfs/dbraw/zinc/93/89/14/631938914.db2.gz HCPHYUQMHIRRBM-UHFFFAOYSA-N 0 0 204.229 1.433 10 30 BDEERN C=C(Br)CNC(=O)[C@H]1OCC[C@H]1C ZINC000157397933 632428257 /nfs/dbraw/zinc/42/82/57/632428257.db2.gz CJTQIRTVFNEBIU-SVRRBLITSA-N 0 0 248.120 1.436 10 30 BDEERN C#CCN(C(=O)[C@H](C)COC)C1CCCC1 ZINC000164065634 635895156 /nfs/dbraw/zinc/89/51/56/635895156.db2.gz RYZXYSDQSMQOEP-LLVKDONJSA-N 0 0 223.316 1.673 10 30 BDEERN C#CCC(C)(C)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000184142782 636055488 /nfs/dbraw/zinc/05/54/88/636055488.db2.gz JBRKDKUSGIIRAP-VXGBXAGGSA-N 0 0 237.343 1.703 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H](C)c1cccc(O)c1 ZINC000930908106 634166950 /nfs/dbraw/zinc/16/69/50/634166950.db2.gz QNJMXNGXQZWUGP-RKDXNWHRSA-N 0 0 218.256 1.524 10 30 BDEERN C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)[C@H](C)O ZINC000343796657 636775482 /nfs/dbraw/zinc/77/54/82/636775482.db2.gz SZPYYFPWHHYOAN-SFYZADRCSA-N 0 0 235.243 1.648 10 30 BDEERN C[C@H](O)[C@H](C)NC(=O)c1ccc(C#N)cc1 ZINC000346492538 637158749 /nfs/dbraw/zinc/15/87/49/637158749.db2.gz XLUYFERBHDSFFQ-IUCAKERBSA-N 0 0 218.256 1.057 10 30 BDEERN C#CCCNc1cc(C(=O)[O-])cc(CC)[nH+]1 ZINC000166563986 640648351 /nfs/dbraw/zinc/64/83/51/640648351.db2.gz GGNJWWFOGOEVAY-UHFFFAOYSA-N 0 0 218.256 1.777 10 30 BDEERN C#C[C@H](C)Nc1cc(C(=O)[O-])cc(CC)[nH+]1 ZINC000166869298 640683947 /nfs/dbraw/zinc/68/39/47/640683947.db2.gz JSELDQLGSOOLFX-QMMMGPOBSA-N 0 0 218.256 1.776 10 30 BDEERN C#C[C@@H](CC)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000229996040 641003574 /nfs/dbraw/zinc/00/35/74/641003574.db2.gz NKCLWRNFUIMFOY-VIFPVBQESA-N 0 0 218.256 1.912 10 30 BDEERN COC1CC(Nc2nccc(C)c2C#N)C1 ZINC000230602308 641072000 /nfs/dbraw/zinc/07/20/00/641072000.db2.gz JBNUCYDWELTQIC-UHFFFAOYSA-N 0 0 217.272 1.851 10 30 BDEERN C#CCCCCC(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000191826615 641945537 /nfs/dbraw/zinc/94/55/37/641945537.db2.gz TZJYBWMZFYZPBZ-NEPJUHHUSA-N 0 0 223.316 1.267 10 30 BDEERN C=C(Br)CN1CC[C@@H](O)C[C@H]1C ZINC000307272097 642369383 /nfs/dbraw/zinc/36/93/83/642369383.db2.gz IVVNVKUTQJVMTG-RKDXNWHRSA-N 0 0 234.137 1.740 10 30 BDEERN C#CCN(C)c1ccc(C(=O)OCC)cn1 ZINC000233738436 642692179 /nfs/dbraw/zinc/69/21/79/642692179.db2.gz UBWSKAUXFTVZTP-UHFFFAOYSA-N 0 0 218.256 1.328 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CCCC[C@H]1CO ZINC000180398462 642793974 /nfs/dbraw/zinc/79/39/74/642793974.db2.gz DLGVTDRYXDOSMH-STQMWFEESA-N 0 0 237.343 1.847 10 30 BDEERN C#C[C@H](C)OC(=O)C1CCC(C(=O)OC)CC1 ZINC000181128810 642840968 /nfs/dbraw/zinc/84/09/68/642840968.db2.gz APQDMGHRHQKNCL-WHXUTIOJSA-N 0 0 238.283 1.531 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cnc(C#N)cn2)C1 ZINC000071177695 643104987 /nfs/dbraw/zinc/10/49/87/643104987.db2.gz VVBNRJNHACDPIA-JTQLQIEISA-N 0 0 230.271 1.154 10 30 BDEERN COC[C@@]1(C(C)C)O[C@]1(Cl)C(=O)OC ZINC000234759510 643208048 /nfs/dbraw/zinc/20/80/48/643208048.db2.gz ZQWHEHOWNGKUGT-DTWKUNHWSA-N 0 0 222.668 1.166 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CCO[C@@H]1CC ZINC000234088174 643469903 /nfs/dbraw/zinc/46/99/03/643469903.db2.gz NAWTTWVUPLUVBF-DTWKUNHWSA-N 0 0 217.696 1.670 10 30 BDEERN C=C[C@H](N[C@@H]1COc2ccccc21)C(=O)OC ZINC000304222939 643694801 /nfs/dbraw/zinc/69/48/01/643694801.db2.gz WMBIFIJOZOAYOM-WDEREUQCSA-N 0 0 233.267 1.437 10 30 BDEERN C#CCCCC(=O)N[C@H]1CCCC[C@H]1CO ZINC000192173743 644134173 /nfs/dbraw/zinc/13/41/73/644134173.db2.gz VWJRHWAUWSDHON-RYUDHWBXSA-N 0 0 223.316 1.457 10 30 BDEERN C=CCC[C@@H](C)OC(=O)[C@H]1CNC(=O)C1 ZINC000089320057 644544605 /nfs/dbraw/zinc/54/46/05/644544605.db2.gz SJPROHCISRCDBL-RKDXNWHRSA-N 0 0 211.261 1.020 10 30 BDEERN C=C(Cl)CN1CCN(CCOCC)[C@H](C)C1 ZINC000247185426 644624398 /nfs/dbraw/zinc/62/43/98/644624398.db2.gz NVMSLHFQDPHGIZ-GFCCVEGCSA-N 0 0 246.782 1.782 10 30 BDEERN Cc1nc(C)c(CN[C@@H]2CCC[C@H]2C#N)[nH]1 ZINC000724790031 711614532 /nfs/dbraw/zinc/61/45/32/711614532.db2.gz IILQYUKCFLEUKC-WDEREUQCSA-N 0 0 218.304 1.808 10 30 BDEERN CSC1CC(Nc2cc(C)nc(C#N)c2)C1 ZINC000708250718 712184793 /nfs/dbraw/zinc/18/47/93/712184793.db2.gz YNABJLNOLJZVMC-UHFFFAOYSA-N 0 0 233.340 1.990 10 30 BDEERN C#CCCCS(=O)(=O)N[C@@H](CC)C(C)C ZINC000710324096 712252114 /nfs/dbraw/zinc/25/21/14/712252114.db2.gz PACYDSXBORZXHC-NSHDSACASA-N 0 0 231.361 1.754 10 30 BDEERN COCC1CC(NC(=O)C2(C#N)CC(C)C2)C1 ZINC000713946729 712474722 /nfs/dbraw/zinc/47/47/22/712474722.db2.gz CWAIHJXNOIWPGO-UHFFFAOYSA-N 0 0 236.315 1.467 10 30 BDEERN C[C@H](NCCC(C)(C)C#N)c1cn(C)nn1 ZINC000720594307 712856652 /nfs/dbraw/zinc/85/66/52/712856652.db2.gz DUAZOOGXEKCXHH-VIFPVBQESA-N 0 0 221.308 1.406 10 30 BDEERN Cc1nc(C)c(CN[C@@H]2CCC[C@@H]2C#N)[nH]1 ZINC000724790028 711614669 /nfs/dbraw/zinc/61/46/69/711614669.db2.gz IILQYUKCFLEUKC-GHMZBOCLSA-N 0 0 218.304 1.808 10 30 BDEERN N#Cc1cc2c(nc1N[C@@H]1CNOC1)CCCC2 ZINC000722496676 711759815 /nfs/dbraw/zinc/75/98/15/711759815.db2.gz VEAZBYSKLLBWCC-LLVKDONJSA-N 0 0 244.298 1.147 10 30 BDEERN CCN(CC#N)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700636638 712003531 /nfs/dbraw/zinc/00/35/31/712003531.db2.gz ATLNEALMMCUIMJ-CYBMUJFWSA-N 0 0 244.294 1.500 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700636678 712003600 /nfs/dbraw/zinc/00/36/00/712003600.db2.gz BCGSPLFPVGMCSG-ZWNOBZJWSA-N 0 0 244.294 1.546 10 30 BDEERN CN(CC#N)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700639152 712003902 /nfs/dbraw/zinc/00/39/02/712003902.db2.gz QEMAVNWOWFPQDJ-GFCCVEGCSA-N 0 0 230.267 1.110 10 30 BDEERN CSC1CC(Nc2cc(C#N)ncn2)C1 ZINC000708272434 712184550 /nfs/dbraw/zinc/18/45/50/712184550.db2.gz BPWAWFFWDZDHNI-UHFFFAOYSA-N 0 0 220.301 1.654 10 30 BDEERN CSC1CC(Nc2ccc(C#N)nn2)C1 ZINC000708264131 712184965 /nfs/dbraw/zinc/18/49/65/712184965.db2.gz YRGKZEPODKASQI-UHFFFAOYSA-N 0 0 220.301 1.654 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(C(F)(F)F)C1 ZINC000709060551 712207178 /nfs/dbraw/zinc/20/71/78/712207178.db2.gz IVKIGRSWBGCHSA-IONNQARKSA-N 0 0 237.221 1.900 10 30 BDEERN Cc1cc(C#N)ccc1CN(C)[C@@H](C)C(N)=O ZINC000711139336 712285375 /nfs/dbraw/zinc/28/53/75/712285375.db2.gz BKLAPVKLSIOOSU-JTQLQIEISA-N 0 0 231.299 1.172 10 30 BDEERN COCC1CC(NC(=O)C2(C#N)CCC2)C1 ZINC000713948005 712474716 /nfs/dbraw/zinc/47/47/16/712474716.db2.gz YYGKDVYTLZHQAT-UHFFFAOYSA-N 0 0 222.288 1.221 10 30 BDEERN CC#CC[C@@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000717728773 712667703 /nfs/dbraw/zinc/66/77/03/712667703.db2.gz RKAMRZXEYGLGLG-NSHDSACASA-N 0 0 237.274 1.395 10 30 BDEERN C#CCCCCC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720547825 712850552 /nfs/dbraw/zinc/85/05/52/712850552.db2.gz NLERWHOWBCRHBO-JTQLQIEISA-N 0 0 234.303 1.186 10 30 BDEERN C[C@H](Nc1cccnc1C#N)c1cn(C)nn1 ZINC000720592157 712855841 /nfs/dbraw/zinc/85/58/41/712855841.db2.gz SXSZZIPHDTXTKZ-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN C[C@H](CCC#N)N[C@H](C)c1cn(C)nn1 ZINC000720610176 712858293 /nfs/dbraw/zinc/85/82/93/712858293.db2.gz FIRIJRLTLRMZMO-RKDXNWHRSA-N 0 0 207.281 1.158 10 30 BDEERN C#CCOCCN[C@@H](C)c1ncc(C)o1 ZINC000380306650 712873382 /nfs/dbraw/zinc/87/33/82/712873382.db2.gz FSPUTFWKJHXSAJ-JTQLQIEISA-N 0 0 208.261 1.283 10 30 BDEERN C#CC[C@H](COC)[NH2+][C@H](CCCC)C(=O)[O-] ZINC000716850685 977859624 /nfs/dbraw/zinc/85/96/24/977859624.db2.gz ZSAWLVVJVWHTFS-GHMZBOCLSA-N 0 0 227.304 1.258 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1CCCSC1)C(=O)[O-] ZINC000324528611 971129236 /nfs/dbraw/zinc/12/92/36/971129236.db2.gz YXLKIMWVKHRAIF-DTWKUNHWSA-N 0 0 215.318 1.358 10 30 BDEERN C=CCCCCC[NH2+][C@](C)(COC)C(=O)[O-] ZINC000328562778 971503367 /nfs/dbraw/zinc/50/33/67/971503367.db2.gz IKOZXAHPHDHWND-GFCCVEGCSA-N 0 0 229.320 1.812 10 30 BDEERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC1(CC#N)CC1 ZINC000397058286 951511101 /nfs/dbraw/zinc/51/11/01/951511101.db2.gz BSSNOUKYMNBQHM-QWRGUYRKSA-N 0 0 236.315 1.865 10 30 BDEERN C=CCCC[N@@H+]1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000398693205 951598345 /nfs/dbraw/zinc/59/83/45/951598345.db2.gz CZSJOETVMRZDAD-QWRGUYRKSA-N 0 0 211.305 1.995 10 30 BDEERN C=CCCC[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000398693201 951599186 /nfs/dbraw/zinc/59/91/86/951599186.db2.gz CZSJOETVMRZDAD-GHMZBOCLSA-N 0 0 211.305 1.995 10 30 BDEERN C=C[C@@H](C(=O)[O-])N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000382620687 971827510 /nfs/dbraw/zinc/82/75/10/971827510.db2.gz YVLUZJWDHMHUAT-RYUDHWBXSA-N 0 0 238.331 1.186 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000693471377 954757394 /nfs/dbraw/zinc/75/73/94/954757394.db2.gz SSNIGKIUCBRTBW-MNOVXSKESA-N 0 0 211.305 1.995 10 30 BDEERN C[C@H]1CC[N@H+](CCCCC#N)C[C@@H]1C(=O)[O-] ZINC000693473687 954759740 /nfs/dbraw/zinc/75/97/40/954759740.db2.gz GCMPEXNVULDLCX-QWRGUYRKSA-N 0 0 224.304 1.723 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000321221959 968012637 /nfs/dbraw/zinc/01/26/37/968012637.db2.gz KUWYTJNUYQIQOK-ZDUSSCGKSA-N 0 0 249.310 1.802 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000709943796 969042120 /nfs/dbraw/zinc/04/21/20/969042120.db2.gz AKVHPTJKYWTIPC-OUAUKWLOSA-N 0 0 224.304 1.721 10 30 BDEERN CC#CC[C@@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000717701499 969094678 /nfs/dbraw/zinc/09/46/78/969094678.db2.gz DXNPXRHWFZCKNE-ZDUSSCGKSA-N 0 0 247.294 1.249 10 30 BDEERN C=C[C@H]([NH2+][C@H]1CSC1(C)C)C(=O)[O-] ZINC000393784723 972640002 /nfs/dbraw/zinc/64/00/02/972640002.db2.gz ATIDDFMLXDTQNB-BQBZGAKWSA-N 0 0 201.291 1.109 10 30 BDEERN C#CCCCCC[N@H+](CC(=O)[O-])C(C)C ZINC000686684534 976114942 /nfs/dbraw/zinc/11/49/42/976114942.db2.gz VJNQFMFEHRWMAE-UHFFFAOYSA-N 0 0 211.305 1.975 10 30 BDEERN C=C[C@H]([NH2+]CCc1cccc(C)n1)C(=O)[O-] ZINC000689465024 976256937 /nfs/dbraw/zinc/25/69/37/976256937.db2.gz QFSQWMGGLXYEJO-NSHDSACASA-N 0 0 220.272 1.161 10 30 BDEERN C=CCOCCC[NH2+]Cc1ccoc1C(=O)[O-] ZINC000691813234 976384383 /nfs/dbraw/zinc/38/43/83/976384383.db2.gz YSXGBUSADRVUNF-UHFFFAOYSA-N 0 0 239.271 1.660 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H](CCC)OCC)C(=O)[O-] ZINC000705317739 977273992 /nfs/dbraw/zinc/27/39/92/977273992.db2.gz DLARZZYNWUHARH-ZJUUUORDSA-N 0 0 215.293 1.420 10 30 BDEERN N#CCCCC[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715256425 977710348 /nfs/dbraw/zinc/71/03/48/977710348.db2.gz QIDXFNFKTILNEB-YUMQZZPRSA-N 0 0 232.230 1.236 10 30 BDEERN CCn1cc(C#CC(=O)OC(C)(C)C)cn1 ZINC000685954138 538899264 /nfs/dbraw/zinc/89/92/64/538899264.db2.gz SONRRJOTOZSBFU-UHFFFAOYSA-N 0 0 220.272 1.596 10 30 BDEERN C#CCN(CCC)CC(F)(F)CNC ZINC000685956721 538902634 /nfs/dbraw/zinc/90/26/34/538902634.db2.gz DYQVXVSXQKQBAW-UHFFFAOYSA-N 0 0 204.264 1.186 10 30 BDEERN C#CC(=O)CC1CC(NC(=O)OC(C)(C)C)C1 ZINC000685961601 538908438 /nfs/dbraw/zinc/90/84/38/538908438.db2.gz LTJSFELSRWNINM-UHFFFAOYSA-N 0 0 237.299 1.882 10 30 BDEERN Cc1csc(N2CCN([C@@H](C)C#N)CC2)n1 ZINC000070996003 136210897 /nfs/dbraw/zinc/21/08/97/136210897.db2.gz DALAIYQSKICGEU-JTQLQIEISA-N 0 0 236.344 1.486 10 30 BDEERN CCC(CC)C(=O)N(CC)C[C@@H](C)/C(N)=N/O ZINC000042445465 168333135 /nfs/dbraw/zinc/33/31/35/168333135.db2.gz UIZNMEDQRPYFRW-SECBINFHSA-N 0 0 243.351 1.654 10 30 BDEERN CC(C)n1ccnc1CN1CCOC[C@H]1C#N ZINC000177104932 136216679 /nfs/dbraw/zinc/21/66/79/136216679.db2.gz OQVMTOSPDLPQSS-LLVKDONJSA-N 0 0 234.303 1.188 10 30 BDEERN COC[C@H](C)C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 ZINC000116813260 136219264 /nfs/dbraw/zinc/21/92/64/136219264.db2.gz SVTLWMSRHHKUMF-MDZLAQPJSA-N 0 0 238.331 1.858 10 30 BDEERN CCOC(=O)[C@@H]1OC12CCC(OC)CC2 ZINC000164347989 538932301 /nfs/dbraw/zinc/93/23/01/538932301.db2.gz QSZXRUKBBDPXPN-YUCVTWSNSA-N 0 0 214.261 1.276 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CCSCC[C@H]1C ZINC000306642668 361774368 /nfs/dbraw/zinc/77/43/68/361774368.db2.gz UJHNQNVHESWJAD-RKDXNWHRSA-N 0 0 215.318 1.453 10 30 BDEERN Cc1cnn(C)c1CN[C@H]1CCCC[C@H]1C#N ZINC000394136742 398242727 /nfs/dbraw/zinc/24/27/27/398242727.db2.gz HSPWABMVSWRJNJ-RYUDHWBXSA-N 0 0 232.331 1.901 10 30 BDEERN Cc1cc2nc(CO)n(CC#N)c2cc1C ZINC000040308853 178301663 /nfs/dbraw/zinc/30/16/63/178301663.db2.gz MGLQVULUTFWALF-UHFFFAOYSA-N 0 0 215.256 1.669 10 30 BDEERN Cc1cc2ncn(C[C@H](N)C#N)c2cc1C ZINC000045321203 178306196 /nfs/dbraw/zinc/30/61/96/178306196.db2.gz BIJFBMPBJZUUOX-SNVBAGLBSA-N 0 0 214.272 1.504 10 30 BDEERN CCC(CC)N(C)c1ncccc1/C(N)=N/O ZINC000036789155 168369363 /nfs/dbraw/zinc/36/93/63/168369363.db2.gz SUEYHXFQNGZSSX-UHFFFAOYSA-N 0 0 236.319 1.801 10 30 BDEERN C[C@H](S)C(=O)N1CCSC[C@@H]1C ZINC000235549717 343997716 /nfs/dbraw/zinc/99/77/16/343997716.db2.gz UCPULUNNHNUVLP-BQBZGAKWSA-N 0 0 205.348 1.269 10 30 BDEERN Cc1ccc(C#N)c(N[C@H]2CCO[C@@H]2C)n1 ZINC000134261101 178366224 /nfs/dbraw/zinc/36/62/24/178366224.db2.gz SFDCBOPGSKVXQX-KOLCDFICSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1ccc(C#N)c(O[C@H]2CCOC2)n1 ZINC000104148119 178366619 /nfs/dbraw/zinc/36/66/19/178366619.db2.gz PMPPAFKZHUNNMR-JTQLQIEISA-N 0 0 204.229 1.429 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CO[C@H](C)C2 ZINC000401877697 538950581 /nfs/dbraw/zinc/95/05/81/538950581.db2.gz MPXPSYXQALALRU-IEBDPFPHSA-N 0 0 214.261 1.132 10 30 BDEERN CC(=O)N1CC[C@H](c2ccc(C#N)cc2)C1 ZINC000616613042 349604831 /nfs/dbraw/zinc/60/48/31/349604831.db2.gz WJHWFWBZULZMAQ-ZDUSSCGKSA-N 0 0 214.268 1.894 10 30 BDEERN C#CCC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000405432613 538959657 /nfs/dbraw/zinc/95/96/57/538959657.db2.gz KQFIEFBGYPORPS-JTQLQIEISA-N 0 0 237.299 1.978 10 30 BDEERN C#CCCC(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405515043 538959825 /nfs/dbraw/zinc/95/98/25/538959825.db2.gz RAHLTQXDHUIHNK-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCC[C@H](O)C2)cn1 ZINC000309581491 342685621 /nfs/dbraw/zinc/68/56/21/342685621.db2.gz QKAHJUSVWGPHNI-SCZZXKLOSA-N 0 0 218.260 1.064 10 30 BDEERN C=CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000405538416 538960531 /nfs/dbraw/zinc/96/05/31/538960531.db2.gz YWEFNCCYUNHHHS-SNVBAGLBSA-N 0 0 241.287 1.377 10 30 BDEERN Cc1nc(CN[C@H]2CCC[C@@H]2C#N)[nH]c1C ZINC000600143485 342689735 /nfs/dbraw/zinc/68/97/35/342689735.db2.gz CNXGXHOYBXVZHR-MNOVXSKESA-N 0 0 218.304 1.808 10 30 BDEERN C#CCC(=O)[C@@H](C)NC(=O)OCc1ccccc1 ZINC000406110664 538963293 /nfs/dbraw/zinc/96/32/93/538963293.db2.gz OONKZZNQWFRGBE-LLVKDONJSA-N 0 0 245.278 1.894 10 30 BDEERN COC(=O)[C@H]1C/C(=N\O)c2ccccc21 ZINC000001443113 342701170 /nfs/dbraw/zinc/70/11/70/342701170.db2.gz OMGZOHFJDXEXSS-QTLFRQQHSA-N 0 0 205.213 1.525 10 30 BDEERN CC(=O)O/N=C1\CCCC\C1=N/OC(C)=O ZINC000005291699 342761604 /nfs/dbraw/zinc/76/16/04/342761604.db2.gz HNYLHPFPVICCGY-WGDLNXRISA-N 0 0 226.232 1.399 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)n1C ZINC000336412610 178433935 /nfs/dbraw/zinc/43/39/35/178433935.db2.gz NKFSMRXHSMLRHJ-QWRGUYRKSA-N 0 0 231.299 1.756 10 30 BDEERN COc1ccc(C#N)cc1C#CC(C)(C)O ZINC000117149996 342773029 /nfs/dbraw/zinc/77/30/29/342773029.db2.gz CYUPKYANIJARFX-UHFFFAOYSA-N 0 0 215.252 1.689 10 30 BDEERN COc1nc(C)cc(OC(F)F)c1C#N ZINC000147745048 342780066 /nfs/dbraw/zinc/78/00/66/342780066.db2.gz HLOSZFSJAUTHTI-UHFFFAOYSA-N 0 0 214.171 1.872 10 30 BDEERN C=C(Cl)CN1CCN([C@@H](C)C#N)CC1 ZINC000070995296 361925569 /nfs/dbraw/zinc/92/55/69/361925569.db2.gz QKYKKRLMKSGVGP-JTQLQIEISA-N 0 0 213.712 1.269 10 30 BDEERN CNC(=NN)c1ccc(Br)s1 ZINC000042035127 361926917 /nfs/dbraw/zinc/92/69/17/361926917.db2.gz HAGSKBDJEHIQEF-UHFFFAOYSA-N 0 0 234.122 1.350 10 30 BDEERN C[C@@H](Nc1ccc(C#N)nn1)[C@H]1CCCO1 ZINC000301840151 398290919 /nfs/dbraw/zinc/29/09/19/398290919.db2.gz OQWKQVJHSREGKO-PSASIEDQSA-N 0 0 218.260 1.328 10 30 BDEERN C=C[C@H](NN)[C@H]1Cc2ccccc2S1 ZINC000097752883 342837536 /nfs/dbraw/zinc/83/75/36/342837536.db2.gz IJARZVNUYAQFJE-GXSJLCMTSA-N 0 0 206.314 1.721 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@H]1CCCO[C@H]1C ZINC000191251670 398295673 /nfs/dbraw/zinc/29/56/73/398295673.db2.gz HWTFWRXPNZEMSI-DCAQKATOSA-N 0 0 224.304 1.562 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]12CCOC2 ZINC000211840539 539027199 /nfs/dbraw/zinc/02/71/99/539027199.db2.gz RKUXPPXITSRKLZ-WDEREUQCSA-N 0 0 214.261 1.278 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@@]12CCCOC2 ZINC000211944686 539027645 /nfs/dbraw/zinc/02/76/45/539027645.db2.gz TZSPZDVIEUCMGX-NEPJUHHUSA-N 0 0 228.288 1.668 10 30 BDEERN C[C@H]1OCC[C@@]1(C#N)NCc1ccccc1 ZINC000134417242 342840764 /nfs/dbraw/zinc/84/07/64/342840764.db2.gz LEVAOXACCWUFIF-YPMHNXCESA-N 0 0 216.284 1.847 10 30 BDEERN C=C(C)[C@H](CO)N[C@H](C)c1ncc(C)o1 ZINC000389879517 539017738 /nfs/dbraw/zinc/01/77/38/539017738.db2.gz NJUPCISQTXBHKX-ZJUUUORDSA-N 0 0 210.277 1.571 10 30 BDEERN C[C@H](OS(C)(=O)=O)c1ccc(F)cc1 ZINC000060119387 342899013 /nfs/dbraw/zinc/89/90/13/342899013.db2.gz JHDXJSLTYIPXSK-ZETCQYMHSA-N 0 0 218.249 1.863 10 30 BDEERN C[C@@H](NC(=O)N1CCCO1)c1cncc(F)c1 ZINC000329658379 136244819 /nfs/dbraw/zinc/24/48/19/136244819.db2.gz NKAIDWJZIIFMCU-MRVPVSSYSA-N 0 0 239.250 1.833 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1nccnc1C#N ZINC000231662615 398326092 /nfs/dbraw/zinc/32/60/92/398326092.db2.gz PFGWKWHOVRUPTG-BDAKNGLRSA-N 0 0 202.261 1.949 10 30 BDEERN C[C@@H](C#N)c1ccc(S(C)(=O)=O)cc1 ZINC000037245547 343075088 /nfs/dbraw/zinc/07/50/88/343075088.db2.gz MMUKSWLAKOHDIS-QMMMGPOBSA-N 0 0 209.270 1.717 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc(C#N)cc1F ZINC000168333977 136267844 /nfs/dbraw/zinc/26/78/44/136267844.db2.gz RERWPXAAMNFLLL-YUMQZZPRSA-N 0 0 208.236 1.879 10 30 BDEERN COC(=O)CCC#Cc1nccc(C)n1 ZINC000208563695 343122300 /nfs/dbraw/zinc/12/23/00/343122300.db2.gz OMZQPEVGHLOFRW-UHFFFAOYSA-N 0 0 204.229 1.090 10 30 BDEERN C[C@@H](C#N)n1cc(Br)c(N)n1 ZINC000043515676 343116202 /nfs/dbraw/zinc/11/62/02/343116202.db2.gz NKIXAIMDBHMNQS-BYPYZUCNSA-N 0 0 215.054 1.312 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccccc1F ZINC000019836207 343139834 /nfs/dbraw/zinc/13/98/34/343139834.db2.gz NOGMCZUPLYAVSG-SNVBAGLBSA-N 0 0 210.204 1.588 10 30 BDEERN C#CC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000145351087 343197872 /nfs/dbraw/zinc/19/78/72/343197872.db2.gz GXTKIUNQMYBSSL-UHFFFAOYSA-N 0 0 220.224 1.528 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2CO)o1 ZINC000311241593 136275965 /nfs/dbraw/zinc/27/59/65/136275965.db2.gz ZNUUISRPEZRORF-KOLCDFICSA-N 0 0 248.282 1.432 10 30 BDEERN CN1CCN(C(=O)[C@H]2CC=CCC2)C[C@@H]1C#N ZINC000274591559 136285257 /nfs/dbraw/zinc/28/52/57/136285257.db2.gz JFXJLDFMUACVBY-RYUDHWBXSA-N 0 0 233.315 1.009 10 30 BDEERN COC(=O)C1CCN(C[C@@H](C)C#N)CC1 ZINC000036667585 343321996 /nfs/dbraw/zinc/32/19/96/343321996.db2.gz MORLNPKBFKCJNT-VIFPVBQESA-N 0 0 210.277 1.031 10 30 BDEERN N#Cc1nccc(N2CCC[C@@H]2CCCO)n1 ZINC000310202624 343381464 /nfs/dbraw/zinc/38/14/64/343381464.db2.gz CDSWKFDOFLTZJE-SNVBAGLBSA-N 0 0 232.287 1.090 10 30 BDEERN CCc1cc(O)c(C(=O)NO)cc1CC ZINC000039101368 343383831 /nfs/dbraw/zinc/38/38/31/343383831.db2.gz YDLJEHIKROTUBW-UHFFFAOYSA-N 0 0 209.245 1.636 10 30 BDEERN O=CC1CCN(Cc2nnsc2Cl)CC1 ZINC000054238897 343422659 /nfs/dbraw/zinc/42/26/59/343422659.db2.gz XYRIWBHHFKVTTQ-UHFFFAOYSA-N 0 0 245.735 1.602 10 30 BDEERN CCN(CC)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000081181444 343416811 /nfs/dbraw/zinc/41/68/11/343416811.db2.gz QOISXDOWQFHSRP-VHSXEESVSA-N 0 0 209.293 1.730 10 30 BDEERN C=CCCC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000105855562 136363793 /nfs/dbraw/zinc/36/37/93/136363793.db2.gz MLBMHCWHKPTFPC-LLVKDONJSA-N 0 0 234.303 1.408 10 30 BDEERN N#CCc1cc(OC(F)(F)F)ncc1C#N ZINC000309458925 343483808 /nfs/dbraw/zinc/48/38/08/343483808.db2.gz QJPSCJWYSILUER-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C=C[C@H](C(=O)OC)N1CCC[C@@H]1c1cnn(C)c1 ZINC000310773024 343573470 /nfs/dbraw/zinc/57/34/70/343573470.db2.gz AATKJFUDCASUGY-VXGBXAGGSA-N 0 0 249.314 1.285 10 30 BDEERN O=CCN1c2ccccc2CCCC1=O ZINC000050130153 343609854 /nfs/dbraw/zinc/60/98/54/343609854.db2.gz SCEJBGSNQYHOLQ-UHFFFAOYSA-N 0 0 203.241 1.555 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1ncncc1C#N ZINC000379778258 343624045 /nfs/dbraw/zinc/62/40/45/343624045.db2.gz BBFYOVQOMYSLSV-WPRPVWTQSA-N 0 0 202.261 1.371 10 30 BDEERN C=CCOCC[NH2+][C@H]1CCCC[C@H]1C#N ZINC000379819376 343634164 /nfs/dbraw/zinc/63/41/64/343634164.db2.gz RYWVKMCHTFBQNL-RYUDHWBXSA-N 0 0 208.305 1.861 10 30 BDEERN C#CCN[C@H](C#N)c1ccc(OC)c(O)c1 ZINC000051962632 166192410 /nfs/dbraw/zinc/19/24/10/166192410.db2.gz BVHVTTWSOPAVNE-SNVBAGLBSA-N 0 0 216.240 1.188 10 30 BDEERN CCN(C/C(N)=N/O)Cc1ccccc1 ZINC000058443594 343700295 /nfs/dbraw/zinc/70/02/95/343700295.db2.gz IZVMIQDVCQAYBJ-UHFFFAOYSA-N 0 0 207.277 1.255 10 30 BDEERN COCc1nc(CNC[C@@H](C)C#N)cs1 ZINC000380272915 343716575 /nfs/dbraw/zinc/71/65/75/343716575.db2.gz WXHNLMQEXMMWNF-QMMMGPOBSA-N 0 0 225.317 1.539 10 30 BDEERN COC(=O)c1ccccc1C#C[C@@H](C)O ZINC000022203327 343720121 /nfs/dbraw/zinc/72/01/21/343720121.db2.gz OZQRJGKBWOPJKZ-SECBINFHSA-N 0 0 204.225 1.206 10 30 BDEERN C[C@H]1C[C@H](C)N(C(=O)C#CBr)C1 ZINC000306264136 343760651 /nfs/dbraw/zinc/76/06/51/343760651.db2.gz ZTSPITVPMMUHFJ-YUMQZZPRSA-N 0 0 230.105 1.599 10 30 BDEERN C=C(Br)CN1CC[N@@H+](C)CC[C@H]1C ZINC000306363172 343766849 /nfs/dbraw/zinc/76/68/49/343766849.db2.gz WRMYJLOYLRAPAF-SNVBAGLBSA-N 0 0 247.180 1.921 10 30 BDEERN N#CCC(=O)N1CC[C@]2(C1)CCCCO2 ZINC000409429000 343804696 /nfs/dbraw/zinc/80/46/96/343804696.db2.gz NMLPFJSQACFIHX-NSHDSACASA-N 0 0 208.261 1.072 10 30 BDEERN N#CCC(=O)N1C[C@@H]2CCC(F)(F)[C@H]2C1 ZINC000409431163 343809628 /nfs/dbraw/zinc/80/96/28/343809628.db2.gz SBVTZKJQZJAREN-YUMQZZPRSA-N 0 0 214.215 1.404 10 30 BDEERN N#CCC(=O)N(C1CC1)[C@@H]1CCSC1 ZINC000409436183 343837912 /nfs/dbraw/zinc/83/79/12/343837912.db2.gz YMXPBCKFQDFKQN-SECBINFHSA-N 0 0 210.302 1.397 10 30 BDEERN COC[C@H]1CN(C(=O)CC#N)CC1(C)C ZINC000409435785 343840169 /nfs/dbraw/zinc/84/01/69/343840169.db2.gz WOCOBTJCCQXQQZ-SECBINFHSA-N 0 0 210.277 1.031 10 30 BDEERN O=CCc1cn(CCF)nc1-c1ccccn1 ZINC000409436789 343841369 /nfs/dbraw/zinc/84/13/69/343841369.db2.gz APHQSTKXQGDNMZ-UHFFFAOYSA-N 0 0 233.246 1.656 10 30 BDEERN C#CCn1cc(CO)c(-c2cccs2)n1 ZINC000409437074 343842223 /nfs/dbraw/zinc/84/22/23/343842223.db2.gz DEXYKWRSDUJFKB-UHFFFAOYSA-N 0 0 218.281 1.737 10 30 BDEERN N#CCN1CCn2nc(-c3ccsc3)cc2C1 ZINC000409437224 343842770 /nfs/dbraw/zinc/84/27/70/343842770.db2.gz DWEPWSMVQZFXMP-UHFFFAOYSA-N 0 0 244.323 1.951 10 30 BDEERN C#CCn1cc(CO)c(C(F)(F)F)n1 ZINC000409438992 343845779 /nfs/dbraw/zinc/84/57/79/343845779.db2.gz NIZDJQLTDXXDJT-UHFFFAOYSA-N 0 0 204.151 1.027 10 30 BDEERN C=CCn1c(=O)[nH]c(=O)cc1-c1ccco1 ZINC000409437744 343848831 /nfs/dbraw/zinc/84/88/31/343848831.db2.gz ITOSAKBVDXSNSY-UHFFFAOYSA-N 0 0 218.212 1.395 10 30 BDEERN N#CCn1ccn2nc(-c3ccccn3)cc12 ZINC000409438097 343849840 /nfs/dbraw/zinc/84/98/40/343849840.db2.gz KJFZJHWKFQYIIE-UHFFFAOYSA-N 0 0 223.239 1.721 10 30 BDEERN Cn1cc(CC=O)c(-c2ccccc2)n1 ZINC000409440413 343851739 /nfs/dbraw/zinc/85/17/39/343851739.db2.gz SXIVIOQGPFUGEY-UHFFFAOYSA-N 0 0 200.241 1.829 10 30 BDEERN C[C@@H]1CCN(C(=O)CCS)[C@H](C)C1 ZINC000235267653 343914301 /nfs/dbraw/zinc/91/43/01/343914301.db2.gz BDVWTVHVXHNUJU-RKDXNWHRSA-N 0 0 201.335 1.953 10 30 BDEERN C[C@@H](S)C(=O)N1CCSCC[C@H]1C ZINC000307634482 343956483 /nfs/dbraw/zinc/95/64/83/343956483.db2.gz PYFRAVIFXZMCIV-HTQZYQBOSA-N 0 0 219.375 1.659 10 30 BDEERN C=CCCCN1CCOC[C@@H]1c1nc(C)no1 ZINC000160928477 133511042 /nfs/dbraw/zinc/51/10/42/133511042.db2.gz IQKCLZDUJQFMQG-LLVKDONJSA-N 0 0 237.303 1.718 10 30 BDEERN CNC(=O)ON=C[C@@]1(C)SC[C@H](C)S1 ZINC000257351643 344105495 /nfs/dbraw/zinc/10/54/95/344105495.db2.gz GHFMMRFMDHDOBP-XPUUQOCRSA-N 0 0 234.346 1.913 10 30 BDEERN CCC1(CCC(=O)[C@@H]2O[C@@H]2C)OCCO1 ZINC000255998762 168466465 /nfs/dbraw/zinc/46/64/65/168466465.db2.gz RDDIUJRQRSRCJG-PSASIEDQSA-N 0 0 214.261 1.276 10 30 BDEERN C[C@H](C=O)Sc1ccc(S(C)(=O)=O)cc1 ZINC000616573505 344186503 /nfs/dbraw/zinc/18/65/03/344186503.db2.gz SBILYPBQHHLTHF-MRVPVSSYSA-N 0 0 244.337 1.770 10 30 BDEERN CO/N=C/c1cccc(Br)n1 ZINC000306445643 344190878 /nfs/dbraw/zinc/19/08/78/344190878.db2.gz QYNSXRQPQABGTA-WEVVVXLNSA-N 0 0 215.050 1.824 10 30 BDEERN CCOc1cccc(C#CC(=O)OC)c1 ZINC000135337654 344192699 /nfs/dbraw/zinc/19/26/99/344192699.db2.gz QWHIMGSIOWJEMU-UHFFFAOYSA-N 0 0 204.225 1.610 10 30 BDEERN C[C@@H](OS(C)(=O)=O)c1ccccc1 ZINC000142279373 344268466 /nfs/dbraw/zinc/26/84/66/344268466.db2.gz YEZNCSACSWEGLC-MRVPVSSYSA-N 0 0 200.259 1.724 10 30 BDEERN COC(=O)c1cccc(C#N)c1[N+](=O)[O-] ZINC000145768981 344397733 /nfs/dbraw/zinc/39/77/33/344397733.db2.gz HDUFUMFFUGGMTL-UHFFFAOYSA-N 0 0 206.157 1.253 10 30 BDEERN CC#CCCC(=O)CP(=O)(OC)OC ZINC000039438969 344406803 /nfs/dbraw/zinc/40/68/03/344406803.db2.gz PQRJMMHOQSJORL-UHFFFAOYSA-N 0 0 218.189 1.845 10 30 BDEERN CCOC(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000054825466 344457063 /nfs/dbraw/zinc/45/70/63/344457063.db2.gz CDETZIAKSNOHQC-ZJUUUORDSA-N 0 0 210.277 1.221 10 30 BDEERN N#Cc1c(-c2cnccn2)n[nH]c1C1CC1 ZINC000409442252 344466439 /nfs/dbraw/zinc/46/64/39/344466439.db2.gz YDMOEGVGWZCVKF-UHFFFAOYSA-N 0 0 211.228 1.616 10 30 BDEERN Cc1cc(N2CCCCN2)cc(C#N)n1 ZINC000400303774 344469313 /nfs/dbraw/zinc/46/93/13/344469313.db2.gz YOQHBMHTMLSEBE-UHFFFAOYSA-N 0 0 202.261 1.367 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1ccncc1C#N ZINC000408327528 344508186 /nfs/dbraw/zinc/50/81/86/344508186.db2.gz BTGHIPNVVMFSHP-ONGXEEELSA-N 0 0 245.282 1.129 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H]1CCCC[C@H]1CO ZINC000408321764 344502117 /nfs/dbraw/zinc/50/21/17/344502117.db2.gz QIQSHGYCNXQWJK-QWRGUYRKSA-N 0 0 247.360 1.033 10 30 BDEERN CC#CC[N@@H+]1CC[C@@H](Oc2cccnc2)C1 ZINC000152343529 344523304 /nfs/dbraw/zinc/52/33/04/344523304.db2.gz JRZJVZGQKJTSLA-CYBMUJFWSA-N 0 0 216.284 1.558 10 30 BDEERN N#Cc1cc(C[NH3+])cnc1OC(F)(F)F ZINC000238569986 344584973 /nfs/dbraw/zinc/58/49/73/344584973.db2.gz LDZUPJGOEWJVEY-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN N#CCc1cc(OC(F)(F)F)c(N)cn1 ZINC000238585666 344604727 /nfs/dbraw/zinc/60/47/27/344604727.db2.gz LZEIIABUYVXMLA-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCO1 ZINC000259672364 344682116 /nfs/dbraw/zinc/68/21/16/344682116.db2.gz AZWKACVORLOHMT-GARJFASQSA-N 0 0 222.288 1.364 10 30 BDEERN C[C@H]1C[C@@](Br)(C#N)CCO1 ZINC000127718536 344622010 /nfs/dbraw/zinc/62/20/10/344622010.db2.gz CKGHDWMALIRIKR-NKWVEPMBSA-N 0 0 204.067 1.843 10 30 BDEERN C#CC[C@@H](C)NC(=O)c1ccncc1F ZINC000127766813 344645880 /nfs/dbraw/zinc/64/58/80/344645880.db2.gz POSUIFWEVVIOSL-MRVPVSSYSA-N 0 0 206.220 1.362 10 30 BDEERN Cc1nn([C@H](C)/C(N)=N/O)c(C)c1Cl ZINC000050586867 344715403 /nfs/dbraw/zinc/71/54/03/344715403.db2.gz WZFRGAXNZJQQFH-ZCFIWIBFSA-N 0 0 216.672 1.461 10 30 BDEERN CCC[C@H]1C[C@H](OS(C)(=O)=O)CCO1 ZINC000166194997 344779851 /nfs/dbraw/zinc/77/98/51/344779851.db2.gz JWXFZRFTECASJX-DTWKUNHWSA-N 0 0 222.306 1.310 10 30 BDEERN CO[C@](C)(C(=O)N[C@@H]1CCC[C@@H]1C#N)C1CC1 ZINC000408233674 344809104 /nfs/dbraw/zinc/80/91/04/344809104.db2.gz AVUVJOJUVHNHKJ-XWIASGKRSA-N 0 0 236.315 1.610 10 30 BDEERN CC(C)(C#N)C(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000044352063 534970558 /nfs/dbraw/zinc/97/05/58/534970558.db2.gz VJIQYTXJFCRJDB-QWRGUYRKSA-N 0 0 236.315 1.706 10 30 BDEERN C=CCN(CCOC)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300100757 344824155 /nfs/dbraw/zinc/82/41/55/344824155.db2.gz CWOYLHTUAAEAOZ-ZSBIGDGJSA-N 0 0 223.316 1.694 10 30 BDEERN C[C@@H](S)C(=O)N(C)[C@H]1CCSC1 ZINC000235255092 344861284 /nfs/dbraw/zinc/86/12/84/344861284.db2.gz DKEJJJPTFIHZIK-RQJHMYQMSA-N 0 0 205.348 1.269 10 30 BDEERN CSc1c(N)c(C#N)sc1N(C)C ZINC000235246995 344856778 /nfs/dbraw/zinc/85/67/78/344856778.db2.gz KXOCQRMSVDLLTP-UHFFFAOYSA-N 0 0 213.331 1.990 10 30 BDEERN C[C@@H](S)C(=O)N(C)Cc1ccccc1 ZINC000235252876 344861243 /nfs/dbraw/zinc/86/12/43/344861243.db2.gz ASKDYKCYKXQMIM-SECBINFHSA-N 0 0 209.314 1.963 10 30 BDEERN N#CCn1cnc(Cl)c(Cl)c1=O ZINC000166286617 344842724 /nfs/dbraw/zinc/84/27/24/344842724.db2.gz NOXGCJXNTYYSKU-UHFFFAOYSA-N 0 0 204.016 1.074 10 30 BDEERN C[C@@H]1CCCN1c1snc(N)c1C#N ZINC000235264039 344863873 /nfs/dbraw/zinc/86/38/73/344863873.db2.gz RDGZQGLCDMINOM-ZCFIWIBFSA-N 0 0 208.290 1.586 10 30 BDEERN Cn1ncnc1CNc1c(Cl)cccc1C#N ZINC000078677508 344896320 /nfs/dbraw/zinc/89/63/20/344896320.db2.gz FLFNMRPKZRZVSR-UHFFFAOYSA-N 0 0 247.689 1.952 10 30 BDEERN CCN1CCO[C@@H](CNc2ccc(C#N)nc2)C1 ZINC000135816148 344898830 /nfs/dbraw/zinc/89/88/30/344898830.db2.gz ILTWHCDJPMIWPV-ZDUSSCGKSA-N 0 0 246.314 1.086 10 30 BDEERN C#C[C@H](C)Oc1ncc(Br)cc1N ZINC000235536105 344933910 /nfs/dbraw/zinc/93/39/10/344933910.db2.gz UVOPOLDZSXKGJU-LURJTMIESA-N 0 0 241.088 1.827 10 30 BDEERN C[C@H](S)C(=O)NC1CCSCC1 ZINC000235552942 344940096 /nfs/dbraw/zinc/94/00/96/344940096.db2.gz TZQATPQDHHZUAF-LURJTMIESA-N 0 0 205.348 1.317 10 30 BDEERN C[C@@H](NC(=O)[C@H](C)S)c1ccncc1 ZINC000235561766 344943778 /nfs/dbraw/zinc/94/37/78/344943778.db2.gz RWBRMGYXXJUQJA-SFYZADRCSA-N 0 0 210.302 1.577 10 30 BDEERN C[C@H](S)C(=O)Nc1ccc(C#N)cc1 ZINC000235563825 344944439 /nfs/dbraw/zinc/94/44/39/344944439.db2.gz RNMUYRDQOHTQGT-ZETCQYMHSA-N 0 0 206.270 1.815 10 30 BDEERN C[C@@H](S)C(=O)N1CCC[C@H](C)CC1 ZINC000235592154 344950491 /nfs/dbraw/zinc/95/04/91/344950491.db2.gz LVSCMVNOJQBZTF-DTWKUNHWSA-N 0 0 201.335 1.953 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)c(O)c1 ZINC000238727780 345121559 /nfs/dbraw/zinc/12/15/59/345121559.db2.gz ZLPWRVLMWWALFP-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN C#CCCNc1nc(Cl)nc(N(C)C)n1 ZINC000229302011 345493345 /nfs/dbraw/zinc/49/33/45/345493345.db2.gz UQUZSBMMQYAWEY-UHFFFAOYSA-N 0 0 225.683 1.026 10 30 BDEERN Cc1cn2ccc(/C=C/C(=O)NO)cc2n1 ZINC000136831792 345554197 /nfs/dbraw/zinc/55/41/97/345554197.db2.gz DBWCBZLVYOZZCT-NSCUHMNNSA-N 0 0 217.228 1.161 10 30 BDEERN C=C(C)C#Cc1c(O)ccc(OC)c1CO ZINC000015218707 290755865 /nfs/dbraw/zinc/75/58/65/290755865.db2.gz GNRILTNARVCLOD-UHFFFAOYSA-N 0 0 218.252 1.821 10 30 biogenic,in-vitro BDEERN CC(F)(F)CCCOS(C)(=O)=O ZINC000116670882 537909014 /nfs/dbraw/zinc/90/90/14/537909014.db2.gz GBOCSVPVBRVTKA-UHFFFAOYSA-N 0 0 202.222 1.398 10 30 BDEERN C=CCn1c(=O)oc2cc(C=O)ccc21 ZINC000219776939 345860083 /nfs/dbraw/zinc/86/00/83/345860083.db2.gz ISUDTRBLBAQZHD-UHFFFAOYSA-N 0 0 203.197 1.593 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)C(F)(F)F ZINC000166805820 345827045 /nfs/dbraw/zinc/82/70/45/345827045.db2.gz WQGWKZGGLARDCS-UHFFFAOYSA-N 0 0 229.161 1.641 10 30 BDEERN COc1cccc(F)c1[C@@]1(C)O[C@H]1C#N ZINC000307150936 537921390 /nfs/dbraw/zinc/92/13/90/537921390.db2.gz BKVBRUCLLFTCGT-ONGXEEELSA-N 0 0 207.204 1.972 10 30 BDEERN N#Cc1ncn(-c2ncccc2Cl)n1 ZINC000061843173 345959528 /nfs/dbraw/zinc/95/95/28/345959528.db2.gz RKHVGGJEBVEJGJ-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN C=CCC(=O)Nc1nc(C)cc(Cl)n1 ZINC000235842797 345947133 /nfs/dbraw/zinc/94/71/33/345947133.db2.gz GHCNXSOLLNKOSR-UHFFFAOYSA-N 0 0 211.652 1.953 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000586522603 346033913 /nfs/dbraw/zinc/03/39/13/346033913.db2.gz CBGLBHMUOGNHLU-CKYFFXLPSA-N 0 0 224.304 1.346 10 30 BDEERN CCOC(=O)c1cc2cc(C#N)cnc2[nH]1 ZINC000095919928 346077308 /nfs/dbraw/zinc/07/73/08/346077308.db2.gz MAFQECYKPCZUJJ-UHFFFAOYSA-N 0 0 215.212 1.611 10 30 BDEERN CN(C)c1cccc(NC(=O)CS)c1 ZINC000149378113 346106506 /nfs/dbraw/zinc/10/65/06/346106506.db2.gz BQYFIFDLIHYFMH-UHFFFAOYSA-N 0 0 210.302 1.621 10 30 BDEERN CNC(C)=C(C(=O)OC)C(=O)c1ccccc1 ZINC000149658968 346141635 /nfs/dbraw/zinc/14/16/35/346141635.db2.gz CTHSKGIXCIZCDM-PKNBQFBNSA-N 0 0 233.267 1.536 10 30 BDEERN CC[C@@H](C)C[C@@]1(C#N)CCS(=O)(=O)C1 ZINC000167435652 346246766 /nfs/dbraw/zinc/24/67/66/346246766.db2.gz TYXFPQAYGPHFGE-NXEZZACHSA-N 0 0 215.318 1.751 10 30 BDEERN C=CCN1C[C@H]2CON[C@]2(c2ccccc2F)C1 ZINC000215970501 349963146 /nfs/dbraw/zinc/96/31/46/349963146.db2.gz YCWIUCNULAFKFJ-SMDDNHRTSA-N 0 0 248.301 1.674 10 30 BDEERN Cc1cccc(N(C)S(=O)(=O)CC#N)c1 ZINC000049990629 179118084 /nfs/dbraw/zinc/11/80/84/179118084.db2.gz QWHQQKLDECEZDV-UHFFFAOYSA-N 0 0 224.285 1.285 10 30 BDEERN Cc1cccc(N2C[C@@H](C#N)CC2=O)c1 ZINC000011894129 179123699 /nfs/dbraw/zinc/12/36/99/179123699.db2.gz MBURJWJFGOIUKT-SNVBAGLBSA-N 0 0 200.241 1.872 10 30 BDEERN C[C@@H](OC1CCC(=NO)CC1)[C@H](C)O ZINC000164188250 346595101 /nfs/dbraw/zinc/59/51/01/346595101.db2.gz PIDJOBAHBQTGFS-VLCSVPMDSA-N 0 0 201.266 1.545 10 30 BDEERN C[C@@](O)(C=O)c1cc(F)ccc1Cl ZINC000164364269 346602633 /nfs/dbraw/zinc/60/26/33/346602633.db2.gz DLPTZEVMWWXKCW-SECBINFHSA-N 0 0 202.612 1.886 10 30 BDEERN C[C@@H](C#N)N(C)C(=O)[C@@]1(C)CCCS1 ZINC000164657715 346614777 /nfs/dbraw/zinc/61/47/77/346614777.db2.gz OVWZMDUSLXVQMT-WCBMZHEXSA-N 0 0 212.318 1.643 10 30 BDEERN CCc1nc(C#N)cc(N[C@@]2(C)CCCOC2)n1 ZINC000308171934 346716514 /nfs/dbraw/zinc/71/65/14/346716514.db2.gz UDGLMVSLTKLNIM-ZDUSSCGKSA-N 0 0 246.314 1.892 10 30 BDEERN C[C@@H](CS)Cn1cc(Cl)cnc1=O ZINC000168225892 346730805 /nfs/dbraw/zinc/73/08/05/346730805.db2.gz NRIRPBCNUKONDW-ZCFIWIBFSA-N 0 0 218.709 1.463 10 30 BDEERN COc1ccc(OC)c([N+](=O)[O-])c1C#N ZINC000034586060 347117536 /nfs/dbraw/zinc/11/75/36/347117536.db2.gz BVCRVNWRNWSLMW-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)[C@H](C)O1 ZINC000601277696 347140918 /nfs/dbraw/zinc/14/09/18/347140918.db2.gz YLQNDMQXCBKTQB-WTPMCQDGSA-N 0 0 236.315 1.608 10 30 BDEERN CC#CCNS(=O)(=O)c1ccc(Cl)nc1 ZINC000167816875 347225359 /nfs/dbraw/zinc/22/53/59/347225359.db2.gz SRHPPRPZKIHJTN-UHFFFAOYSA-N 0 0 244.703 1.037 10 30 BDEERN CNC(=O)Nc1nc(C(C)=NO)cs1 ZINC000250526089 362808321 /nfs/dbraw/zinc/80/83/21/362808321.db2.gz PGFMQAKBPQNKNS-UHFFFAOYSA-N 0 0 214.250 1.093 10 30 BDEERN C=C(C(=O)OCC)C(=O)c1ncccc1N(C)C ZINC000199858048 347769503 /nfs/dbraw/zinc/76/95/03/347769503.db2.gz XQFPMSQWMMLAJO-UHFFFAOYSA-N 0 0 248.282 1.450 10 30 BDEERN C[C@@H](O)C#C[Si](C)(C)c1ccccc1 ZINC000196059659 347777688 /nfs/dbraw/zinc/77/76/88/347777688.db2.gz IULWJCZFPCWKSN-LLVKDONJSA-N 0 0 204.345 1.525 10 30 BDEERN Cc1c(CNCC2(C#N)CC2)cnn1C ZINC000380261624 348114476 /nfs/dbraw/zinc/11/44/76/348114476.db2.gz RRHIGOUJLQIYRE-UHFFFAOYSA-N 0 0 204.277 1.122 10 30 BDEERN Cc1ccnc(N(C)CC2CC(O)C2)c1C#N ZINC000135083680 179427262 /nfs/dbraw/zinc/42/72/62/179427262.db2.gz RLFWLUSGKAAPAZ-UHFFFAOYSA-N 0 0 231.299 1.469 10 30 BDEERN CN1C[C@H](CNc2ccc(C#N)cc2F)CC1=O ZINC000596490136 348559824 /nfs/dbraw/zinc/55/98/24/348559824.db2.gz FUXIZXZTSKEATD-JTQLQIEISA-N 0 0 247.273 1.588 10 30 BDEERN N#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCC1 ZINC000596948601 348639127 /nfs/dbraw/zinc/63/91/27/348639127.db2.gz KSINGCXTSSYFBA-ILWJIGKKSA-N 0 0 204.273 1.595 10 30 BDEERN CO[C@H](C(=O)N[C@H]1CCC[C@@H]1C#N)C1CCC1 ZINC000597337881 348719763 /nfs/dbraw/zinc/71/97/63/348719763.db2.gz CPZWYDVMURQQJZ-WOPDTQHZSA-N 0 0 236.315 1.610 10 30 BDEERN COc1cccc(OC)c1[C@]1(C)O[C@@H]1C#N ZINC000669384332 538015752 /nfs/dbraw/zinc/01/57/52/538015752.db2.gz TUBWYEIPJXRNKO-ZYHUDNBSSA-N 0 0 219.240 1.841 10 30 BDEERN CN1c2ccc(Cl)cc2[C@@]2(CO2)C1=O ZINC000199486828 349227097 /nfs/dbraw/zinc/22/70/97/349227097.db2.gz FPRYCJJUUUSDJR-JTQLQIEISA-N 0 0 209.632 1.542 10 30 BDEERN CCOC(C#CC[C@H](O)CC)OCC ZINC000725254121 538042813 /nfs/dbraw/zinc/04/28/13/538042813.db2.gz JRDUXXBBQCXDRJ-SNVBAGLBSA-N 0 0 200.278 1.550 10 30 BDEERN CCOC(C#C[C@H]1CCCC[C@H]1O)OCC ZINC000725254255 538044797 /nfs/dbraw/zinc/04/47/97/538044797.db2.gz ZETMCYZILSDDNE-VXGBXAGGSA-N 0 0 226.316 1.940 10 30 BDEERN O=CC[C@@H](O)c1ccnc2ccccc21 ZINC000159383087 350089185 /nfs/dbraw/zinc/08/91/85/350089185.db2.gz NZLZBMMIYMDWHZ-GFCCVEGCSA-N 0 0 201.225 1.857 10 30 BDEERN O=CC[C@H](O)c1ccnc2ccccc21 ZINC000159383204 350089492 /nfs/dbraw/zinc/08/94/92/350089492.db2.gz NZLZBMMIYMDWHZ-LBPRGKRZSA-N 0 0 201.225 1.857 10 30 BDEERN Cc1nc(N[C@H]2CCO[C@@H]2C)ccc1C#N ZINC000291955465 180025325 /nfs/dbraw/zinc/02/53/25/180025325.db2.gz NUJBGAZEXIKBDH-KOLCDFICSA-N 0 0 217.272 1.851 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)CO1 ZINC000132476357 191032049 /nfs/dbraw/zinc/03/20/49/191032049.db2.gz GBCASSVMYXGAIS-CHWFTXMASA-N 0 0 222.288 1.220 10 30 BDEERN CC(C)CCS(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000111657765 350188937 /nfs/dbraw/zinc/18/89/37/350188937.db2.gz BGUKRINKZBVGKJ-MNOVXSKESA-N 0 0 244.360 1.644 10 30 BDEERN N#Cc1c(N)nc2n1CC[C@H](C(F)(F)F)C2 ZINC000725258868 538077152 /nfs/dbraw/zinc/07/71/52/538077152.db2.gz AVROUICOXNASNZ-YFKPBYRVSA-N 0 0 230.193 1.462 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cncc(O)c1 ZINC000111742460 350285644 /nfs/dbraw/zinc/28/56/44/350285644.db2.gz DMGKPQWTIYKJPQ-KCJUWKMLSA-N 0 0 231.255 1.209 10 30 BDEERN Cc1ncsc1CNc1ncc(N)cc1C#N ZINC000071213002 180323677 /nfs/dbraw/zinc/32/36/77/180323677.db2.gz CUURBIDFAOVJSL-UHFFFAOYSA-N 0 0 245.311 1.913 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NCC(C)C ZINC000037939293 180347123 /nfs/dbraw/zinc/34/71/23/180347123.db2.gz DESINYRXRTZLIG-LLVKDONJSA-N 0 0 220.320 1.847 10 30 BDEERN Cc1nn(C)c(NCc2nccs2)c1C#N ZINC000082583647 180357858 /nfs/dbraw/zinc/35/78/58/180357858.db2.gz MFBJGWPXWNKGOZ-UHFFFAOYSA-N 0 0 233.300 1.669 10 30 BDEERN Cc1nn(C)c(Oc2ccc(C#N)cc2)c1N ZINC000036749493 180361687 /nfs/dbraw/zinc/36/16/87/180361687.db2.gz YDFWOYQQHUGYPS-UHFFFAOYSA-N 0 0 228.255 1.975 10 30 BDEERN Cc1nn(C)c(Oc2ccc(C#N)cc2)c1CO ZINC000020468841 180361186 /nfs/dbraw/zinc/36/11/86/180361186.db2.gz GUZVPBOERVOPJG-UHFFFAOYSA-N 0 0 243.266 1.885 10 30 BDEERN Cc1nn(C)cc1Nc1ccc(C#N)nn1 ZINC000301988319 180376655 /nfs/dbraw/zinc/37/66/55/180376655.db2.gz LJKXYJXCQZRULC-UHFFFAOYSA-N 0 0 214.232 1.134 10 30 BDEERN N#CC1CCN(c2ccnc(F)c2)CC1 ZINC000409427789 350476460 /nfs/dbraw/zinc/47/64/60/350476460.db2.gz KZMVEUZKAQULFU-UHFFFAOYSA-N 0 0 205.236 1.961 10 30 BDEERN C#CCn1cc(C#N)c(-c2cccnc2)n1 ZINC000409437106 350480503 /nfs/dbraw/zinc/48/05/03/350480503.db2.gz DPNPCMQCNCNSNJ-UHFFFAOYSA-N 0 0 208.224 1.450 10 30 BDEERN Cc1nn(CC[C@@H](N)C#N)c(C)c1Cl ZINC000062440887 180388990 /nfs/dbraw/zinc/38/89/90/180388990.db2.gz JOBMNWWPBWYHAI-MRVPVSSYSA-N 0 0 212.684 1.394 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)CC(F)(F)F ZINC000061888605 350532099 /nfs/dbraw/zinc/53/20/99/350532099.db2.gz BMHYKHQKCCTXAT-RQJHMYQMSA-N 0 0 220.194 1.747 10 30 BDEERN CC(C)(C)NC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061889391 350532690 /nfs/dbraw/zinc/53/26/90/350532690.db2.gz SSWYQWIZXCGPSB-RKDXNWHRSA-N 0 0 209.293 1.776 10 30 BDEERN NC(=S)N/N=C1/CCN(Cc2ccccc2)C1 ZINC000106031569 350597769 /nfs/dbraw/zinc/59/77/69/350597769.db2.gz PBGODKCXPJCTNR-KAMYIIQDSA-N 0 0 248.355 1.082 10 30 BDEERN C=CCS(=O)(=O)N(C)CC(=C)CC ZINC000336656972 350633348 /nfs/dbraw/zinc/63/33/48/350633348.db2.gz QQHSTDAVCBMIPL-UHFFFAOYSA-N 0 0 203.307 1.400 10 30 BDEERN Cc1cnc([C@H](C)NC(=O)CS)o1 ZINC000231760027 350634542 /nfs/dbraw/zinc/63/45/42/350634542.db2.gz YBCFEQDPQZSVNZ-LURJTMIESA-N 0 0 200.263 1.090 10 30 BDEERN N#Cc1ccccc1[C@H]1CCOCCN1CCO ZINC000616598961 350696524 /nfs/dbraw/zinc/69/65/24/350696524.db2.gz MOYDUCBPFXEQSD-CQSZACIVSA-N 0 0 246.310 1.314 10 30 BDEERN O=C[C@@H](O)c1scnc1Br ZINC000236548961 350738570 /nfs/dbraw/zinc/73/85/70/350738570.db2.gz LIHNSIFSPAQUIJ-GSVOUGTGSA-N 0 0 222.063 1.138 10 30 BDEERN N#Cc1ccccc1[C@H]1CCN(C(N)=O)C1 ZINC000616611637 350810148 /nfs/dbraw/zinc/81/01/48/350810148.db2.gz QSFIMRSUQXKWPO-JTQLQIEISA-N 0 0 215.256 1.426 10 30 BDEERN CC(F)(F)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000306683527 350841254 /nfs/dbraw/zinc/84/12/54/350841254.db2.gz WCRBNFNHOQLTRH-RNFRBKRXSA-N 0 0 202.204 1.450 10 30 BDEERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1ccc(C#N)s1 ZINC000230339412 350898482 /nfs/dbraw/zinc/89/84/82/350898482.db2.gz RJYFRTKVBGVHOI-SVRRBLITSA-N 0 0 242.325 1.306 10 30 BDEERN O=C[C@@]1(Cc2cscn2)CCCOC1 ZINC000306727960 350898874 /nfs/dbraw/zinc/89/88/74/350898874.db2.gz NAFQUBRLYVSKRF-JTQLQIEISA-N 0 0 211.286 1.681 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1CCCO[C@@H]1C ZINC000343635804 350980395 /nfs/dbraw/zinc/98/03/95/350980395.db2.gz AMPBATPLJDFZAH-MXWKQRLJSA-N 0 0 224.304 1.466 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@H]1CCCO[C@@H]1C ZINC000343635805 350980497 /nfs/dbraw/zinc/98/04/97/350980497.db2.gz AMPBATPLJDFZAH-VWYCJHECSA-N 0 0 224.304 1.466 10 30 BDEERN N/C(Cc1cccc(F)c1Cl)=N/O ZINC000159899518 351018991 /nfs/dbraw/zinc/01/89/91/351018991.db2.gz FKJHDUFRPRJNNJ-UHFFFAOYSA-N 0 0 202.616 1.768 10 30 BDEERN N#C[C@@H](CO)c1ccc(Br)cn1 ZINC000063064390 351046442 /nfs/dbraw/zinc/04/64/42/351046442.db2.gz XYHZUGRWODWFSI-LURJTMIESA-N 0 0 227.061 1.444 10 30 BDEERN C[S@@](=O)Nc1cc(Cl)ccc1C#N ZINC000306808640 351060974 /nfs/dbraw/zinc/06/09/74/351060974.db2.gz PRCLDFCRHHSTHD-CYBMUJFWSA-N 0 0 214.677 1.917 10 30 BDEERN CCCCCCCCNC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000106230015 168652880 /nfs/dbraw/zinc/65/28/80/168652880.db2.gz ISXBHVUDVUGMRH-SNVBAGLBSA-N 0 0 244.335 1.265 10 30 BDEERN CCN1CCOC[C@@H]1c1ccccc1C#N ZINC000616636350 351125928 /nfs/dbraw/zinc/12/59/28/351125928.db2.gz FASHHJRJGMNJHW-CYBMUJFWSA-N 0 0 216.284 1.951 10 30 BDEERN Cc1nnsc1CN1CCC[C@H](C=O)C1 ZINC000306812166 351081523 /nfs/dbraw/zinc/08/15/23/351081523.db2.gz YLHATVDGJNAUTM-VIFPVBQESA-N 0 0 225.317 1.257 10 30 BDEERN CCN1CCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616636418 351125313 /nfs/dbraw/zinc/12/53/13/351125313.db2.gz GBOQPLXXXPKBAM-CYBMUJFWSA-N 0 0 216.284 1.951 10 30 BDEERN N#Cc1ccc([C@H]2CCOCCN2C(N)=O)cc1 ZINC000616656510 351203193 /nfs/dbraw/zinc/20/31/93/351203193.db2.gz CDOXOKPHIMFMPT-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN N#Cc1ccccc1[C@H]1COCCN(C(N)=O)C1 ZINC000616663897 351216859 /nfs/dbraw/zinc/21/68/59/351216859.db2.gz QREHHTHYNNFIQI-LLVKDONJSA-N 0 0 245.282 1.053 10 30 BDEERN N#Cc1ccccc1[C@H]1CCN(C(N)=O)CCO1 ZINC000616665319 351222405 /nfs/dbraw/zinc/22/24/05/351222405.db2.gz SCLFHEGFUSUNJU-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN Cc1nc(CN[C@@H]2CCCC[C@H]2C#N)no1 ZINC000231803561 351371547 /nfs/dbraw/zinc/37/15/47/351371547.db2.gz WPJBRVHILJUHAK-VHSXEESVSA-N 0 0 220.276 1.550 10 30 BDEERN CCC(C)(C)CNC(=O)C#CBr ZINC000306959760 351381114 /nfs/dbraw/zinc/38/11/14/351381114.db2.gz ADCYSMJSWCCIFI-UHFFFAOYSA-N 0 0 232.121 1.895 10 30 BDEERN O=C(C#CBr)N1C[C@@H]2CCC[C@H]2C1 ZINC000306924480 351342468 /nfs/dbraw/zinc/34/24/68/351342468.db2.gz JKGQPIWETIPTOC-IUCAKERBSA-N 0 0 242.116 1.601 10 30 BDEERN CCn1ccnc1[C@@H]1CCC[C@@H](C=O)O1 ZINC000307051355 351453566 /nfs/dbraw/zinc/45/35/66/351453566.db2.gz SPYIODZEGMWSOW-UWVGGRQHSA-N 0 0 208.261 1.712 10 30 BDEERN C#C[C@H](C)Nc1nnc(C(F)F)s1 ZINC000307139728 351494971 /nfs/dbraw/zinc/49/49/71/351494971.db2.gz ASSKXYCGOLSTLI-BYPYZUCNSA-N 0 0 203.217 1.909 10 30 BDEERN N#C[C@H]1OCC[C@@H]1NCc1ccccc1 ZINC000307086052 351470704 /nfs/dbraw/zinc/47/07/04/351470704.db2.gz NAQFJGJXGYCLNZ-NWDGAFQWSA-N 0 0 202.257 1.457 10 30 BDEERN C[C@H](S)C(=O)N1CCC=C(Cl)C1 ZINC000404471528 351472235 /nfs/dbraw/zinc/47/22/35/351472235.db2.gz KVLHDJLZVIVFNX-LURJTMIESA-N 0 0 205.710 1.660 10 30 BDEERN N/N=C/c1cn2ccc(Br)cc2n1 ZINC000307083916 351474316 /nfs/dbraw/zinc/47/43/16/351474316.db2.gz KZAJLPJTSKYALA-NYYWCZLTSA-N 0 0 239.076 1.389 10 30 BDEERN C=CC(=O)c1ncncc1Br ZINC000307111901 351484541 /nfs/dbraw/zinc/48/45/41/351484541.db2.gz OHPCOYNKLQGCJI-UHFFFAOYSA-N 0 0 213.034 1.608 10 30 BDEERN N#Cc1ccc(F)nc1Br ZINC000307169501 351545927 /nfs/dbraw/zinc/54/59/27/351545927.db2.gz YIBSTCJILUAXMZ-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN CN/N=C/c1cccc(Br)c1O ZINC000307210346 351609189 /nfs/dbraw/zinc/60/91/89/351609189.db2.gz QVSLPQZOYXAVMA-VZUCSPMQSA-N 0 0 229.077 1.708 10 30 BDEERN CC(C)n1cc([C@@H]2CC[C@@H](C=O)O2)nn1 ZINC000307255040 351790882 /nfs/dbraw/zinc/79/08/82/351790882.db2.gz ZCELZFQYHDPYCX-WPRPVWTQSA-N 0 0 209.249 1.278 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@H](C)CC1(C)C ZINC000307248260 351756817 /nfs/dbraw/zinc/75/68/17/351756817.db2.gz FADINQFKFODFII-HTQZYQBOSA-N 0 0 201.335 1.952 10 30 BDEERN C=CCN(CCO)c1cc(C)ccc1[N+](=O)[O-] ZINC000088726016 351849319 /nfs/dbraw/zinc/84/93/19/351849319.db2.gz GPDGBJXZTWUTGH-UHFFFAOYSA-N 0 0 236.271 1.888 10 30 BDEERN C#C[C@H](NC)c1nscc1Br ZINC000404717830 351921601 /nfs/dbraw/zinc/92/16/01/351921601.db2.gz BLXPPAUZEKSADF-LURJTMIESA-N 0 0 231.118 1.799 10 30 BDEERN C=CCn1c(=O)[nH]c2ccc(Cl)cc2c1=O ZINC000045949906 187570525 /nfs/dbraw/zinc/57/05/25/187570525.db2.gz RVUMUEPOMFRILP-UHFFFAOYSA-N 0 0 236.658 1.529 10 30 BDEERN N#C[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000033434162 187593941 /nfs/dbraw/zinc/59/39/41/187593941.db2.gz STWSARXLAXYSKO-QMMMGPOBSA-N 0 0 231.211 1.471 10 30 BDEERN CC(=O)C(Cl)=NNc1ccc(C(N)=O)cc1 ZINC000095686606 187627999 /nfs/dbraw/zinc/62/79/99/187627999.db2.gz ZUPVRUVJVYXNRF-NTEUORMPSA-N 0 0 239.662 1.339 10 30 BDEERN Cc1ccc(NCC/C(N)=N/O)cc1C ZINC000021963585 187664716 /nfs/dbraw/zinc/66/47/16/187664716.db2.gz REWBMWSBXWQDCK-UHFFFAOYSA-N 0 0 207.277 1.852 10 30 BDEERN C/C(=N/N)c1cc(Br)ccc1O ZINC000307425086 352592541 /nfs/dbraw/zinc/59/25/41/352592541.db2.gz OGNPJDBTASURRQ-WZUFQYTHSA-N 0 0 229.077 1.837 10 30 BDEERN CC(C)(C)C#CC[C@H](NN)C(C)(F)F ZINC000307459220 352609494 /nfs/dbraw/zinc/60/94/94/352609494.db2.gz FCDZDJJEJBLXCP-QMMMGPOBSA-N 0 0 204.264 1.913 10 30 BDEERN C#CCONc1cc(Cl)nc(CC)n1 ZINC000307544623 352645839 /nfs/dbraw/zinc/64/58/39/352645839.db2.gz HUISYNBPBRUHEG-UHFFFAOYSA-N 0 0 211.652 1.669 10 30 BDEERN CC[C@H](S)C(=O)N[C@@H]1CCOC[C@@H]1C ZINC000307531586 352638303 /nfs/dbraw/zinc/63/83/03/352638303.db2.gz XSMFXXXIUZPHCK-YIZRAAEISA-N 0 0 217.334 1.236 10 30 BDEERN C=C(Br)CN1CCO[C@H]2C[C@H]21 ZINC000307626934 352708224 /nfs/dbraw/zinc/70/82/24/352708224.db2.gz LAZZNWLQUXRIMQ-SFYZADRCSA-N 0 0 218.094 1.368 10 30 BDEERN N#Cc1nc(Br)ccc1[N+](=O)[O-] ZINC000232471162 352737262 /nfs/dbraw/zinc/73/72/62/352737262.db2.gz RLEATLNJYYAZEZ-UHFFFAOYSA-N 0 0 228.005 1.624 10 30 BDEERN C[C@@H](NC(=O)C#CBr)C(C)(C)C ZINC000306453693 353016298 /nfs/dbraw/zinc/01/62/98/353016298.db2.gz YFAHGXQVRNESEU-SSDOTTSWSA-N 0 0 232.121 1.893 10 30 BDEERN Cc1cc(C(=O)NO)c(Cl)cc1F ZINC000306413978 353011272 /nfs/dbraw/zinc/01/12/72/353011272.db2.gz UUUWOJLQRQZUJE-UHFFFAOYSA-N 0 0 203.600 1.907 10 30 BDEERN C[C@H](C#N)NC(=O)c1scnc1Cl ZINC000306428680 353013251 /nfs/dbraw/zinc/01/32/51/353013251.db2.gz NFHYZJDMMDFURR-SCSAIBSYSA-N 0 0 215.665 1.438 10 30 BDEERN CC#CC[C@@H](NN)c1ccncc1Cl ZINC000129402824 353047267 /nfs/dbraw/zinc/04/72/67/353047267.db2.gz MEYJDVLTDVDVBO-SNVBAGLBSA-N 0 0 209.680 1.653 10 30 BDEERN C[C@H]1CSCCN(C(=O)CS)C1 ZINC000307529204 353081303 /nfs/dbraw/zinc/08/13/03/353081303.db2.gz LNMSCAHICIZTPN-SSDOTTSWSA-N 0 0 205.348 1.128 10 30 BDEERN CC#CC(=O)Nc1cc(Br)ccn1 ZINC000232638137 353150750 /nfs/dbraw/zinc/15/07/50/353150750.db2.gz OHHWIHYXSAWCIZ-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)cc1F ZINC000126492403 353250903 /nfs/dbraw/zinc/25/09/03/353250903.db2.gz STAPTPFJGJIHBR-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN COC(=O)C#CCOc1ccc(Cl)cc1 ZINC000070835179 353261357 /nfs/dbraw/zinc/26/13/57/353261357.db2.gz LYKQVIUWDQWRNU-UHFFFAOYSA-N 0 0 224.643 1.895 10 30 BDEERN C=CCN(CCO)c1ncnc2sccc21 ZINC000127286821 353265868 /nfs/dbraw/zinc/26/58/68/353265868.db2.gz YFJRRPCVAROAOB-UHFFFAOYSA-N 0 0 235.312 1.676 10 30 BDEERN C#Cc1cccc(N[C@H]2CCCCNC2=O)c1 ZINC000020034591 188231729 /nfs/dbraw/zinc/23/17/29/188231729.db2.gz IVQKMPUAHZKTAD-ZDUSSCGKSA-N 0 0 228.295 1.749 10 30 BDEERN N#CCN(Cc1ccccc1N)C1CC1 ZINC000035366475 188278310 /nfs/dbraw/zinc/27/83/10/188278310.db2.gz ZQIGYJLJYHNTBG-UHFFFAOYSA-N 0 0 201.273 1.757 10 30 BDEERN C=CCC(CC=C)n1ccc(=O)[nH]c1=O ZINC000038283714 188283470 /nfs/dbraw/zinc/28/34/70/188283470.db2.gz BVNTXQBGYIBEHF-UHFFFAOYSA-N 0 0 206.245 1.230 10 30 BDEERN N#C[C@]1(NC2CC2)CCN(Cc2ccccc2)C1 ZINC000036924755 188286258 /nfs/dbraw/zinc/28/62/58/188286258.db2.gz YJTCDICSVOWJNV-OAHLLOKOSA-N 0 0 241.338 1.907 10 30 BDEERN C=C1N=C2NC(=O)[C@H](C)[C@@H]2C(=O)C1CC ZINC000037637920 188287237 /nfs/dbraw/zinc/28/72/37/188287237.db2.gz PXGJCZPPRPYKFY-SVGQVSJJSA-N 0 0 206.245 1.034 10 30 BDEERN F[C@@H](C(F)(F)F)C(F)(F)COC[C@@H]1CO1 ZINC000038171684 188291192 /nfs/dbraw/zinc/29/11/92/188291192.db2.gz OHNPHEFKAOEHSF-RFZPGFLSSA-N 0 0 238.127 1.938 10 30 BDEERN CC(C)N(CC(N)=O)[C@H]1CCCC[C@@H]1C#N ZINC000042428872 188293328 /nfs/dbraw/zinc/29/33/28/188293328.db2.gz PWGQJGHNZWNQCB-MNOVXSKESA-N 0 0 223.320 1.264 10 30 BDEERN CC(C)N(CC/C(N)=N/O)c1ccc(F)cn1 ZINC000042529336 188293824 /nfs/dbraw/zinc/29/38/24/188293824.db2.gz OAIMIRJZLQJHPD-UHFFFAOYSA-N 0 0 240.282 1.572 10 30 BDEERN N#CCCN(c1ccc(C(N)=O)cc1N)C1CC1 ZINC000042531271 188293952 /nfs/dbraw/zinc/29/39/52/188293952.db2.gz VXXWAABLACEITM-UHFFFAOYSA-N 0 0 244.298 1.250 10 30 BDEERN CC(=O)ON[C@@]1(C)CCCC/C1=N\O ZINC000095937408 188321519 /nfs/dbraw/zinc/32/15/19/188321519.db2.gz FQAHHGSDVCUFQJ-WKMLFNHBSA-N 0 0 200.238 1.217 10 30 BDEERN N#CCCCS(=O)(=O)c1ccc(N)cc1 ZINC000042193127 188323410 /nfs/dbraw/zinc/32/34/10/188323410.db2.gz HJLWLLACVKHLBC-UHFFFAOYSA-N 0 0 224.285 1.346 10 30 BDEERN C#CCNC(=O)c1cc(Cl)cn1C1CC1 ZINC000042011803 188323646 /nfs/dbraw/zinc/32/36/46/188323646.db2.gz WEMAHSBOGHDHJV-UHFFFAOYSA-N 0 0 222.675 1.839 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CCCOCC1 ZINC000232744800 353325702 /nfs/dbraw/zinc/32/57/02/353325702.db2.gz TXQRDVKDPCFLIL-SECBINFHSA-N 0 0 217.334 1.190 10 30 BDEERN CCC[C@H](C#N)C(=O)N(C)C[C@H]1CCCOC1 ZINC000104202439 188324420 /nfs/dbraw/zinc/32/44/20/188324420.db2.gz IHNHFOPVOBWICS-VXGBXAGGSA-N 0 0 238.331 1.811 10 30 BDEERN CC(=O)Nc1ccc(N[C@H](C)C#N)cc1 ZINC000043514014 188325799 /nfs/dbraw/zinc/32/57/99/188325799.db2.gz FWKLBIRRZZQSSX-MRVPVSSYSA-N 0 0 203.245 1.969 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@H]1CCO[C@@H]1C ZINC000232750863 353359552 /nfs/dbraw/zinc/35/95/52/353359552.db2.gz JJVIUQSHQAWMNT-VGMNWLOBSA-N 0 0 217.334 1.234 10 30 BDEERN C=C/C=C/[C@H](O)[C@H](O)C#CC#C/C=C/C ZINC000225455154 188329631 /nfs/dbraw/zinc/32/96/31/188329631.db2.gz QWIRTURWGFOERO-QZPZVPEGSA-N 0 0 202.253 1.033 10 30 BDEERN N#C[C@@H](NCCCO)c1ccc(Cl)cc1 ZINC000020174116 188351478 /nfs/dbraw/zinc/35/14/78/188351478.db2.gz KURKBUXLZBAARI-LLVKDONJSA-N 0 0 224.691 1.877 10 30 BDEERN C=C(C)CN1c2cc(F)ccc2C(=O)C1=O ZINC000019967064 188352014 /nfs/dbraw/zinc/35/20/14/188352014.db2.gz GJDRMFGLFXVKBQ-UHFFFAOYSA-N 0 0 219.215 1.931 10 30 BDEERN C=CCC(=O)Nc1cccc(C(=O)OC)c1 ZINC000054401091 188354668 /nfs/dbraw/zinc/35/46/68/188354668.db2.gz ULKIGCZCBRWVIP-UHFFFAOYSA-N 0 0 219.240 1.988 10 30 BDEERN C#CCNC(=O)[C@H](C)N(C)c1cccc(C#N)c1 ZINC000061956940 188404796 /nfs/dbraw/zinc/40/47/96/188404796.db2.gz NIZAWUIIAZMRRA-NSHDSACASA-N 0 0 241.294 1.132 10 30 BDEERN C=CC1(O)CN(C(=O)OCc2ccccc2)C1 ZINC000091368707 188404697 /nfs/dbraw/zinc/40/46/97/188404697.db2.gz NQJLLPYHZDUTIL-UHFFFAOYSA-N 0 0 233.267 1.556 10 30 BDEERN C#CCS(=O)(=O)Cc1ccccc1Cl ZINC000075492628 188403904 /nfs/dbraw/zinc/40/39/04/188403904.db2.gz ZPUGZGUSKHYNLR-UHFFFAOYSA-N 0 0 228.700 1.888 10 30 BDEERN C=C(C)C(=O)OCCOC(=O)OCC ZINC000004202608 188407187 /nfs/dbraw/zinc/40/71/87/188407187.db2.gz AFNPEQUYBAVCOU-UHFFFAOYSA-N 0 0 202.206 1.279 10 30 BDEERN C=CCNc1nccn(CC(C)C)c1=O ZINC000061766318 353531725 /nfs/dbraw/zinc/53/17/25/353531725.db2.gz IZTPOISQOKSFLS-UHFFFAOYSA-N 0 0 207.277 1.497 10 30 BDEERN C#CCCCC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000192155234 353544942 /nfs/dbraw/zinc/54/49/42/353544942.db2.gz XKBGPNSRUHRERC-ZFWWWQNUSA-N 0 0 249.354 1.944 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)C#Cc1ccc2c(c1)OCO2 ZINC000135864670 353585414 /nfs/dbraw/zinc/58/54/14/353585414.db2.gz MYKDQZRVTDWYNU-GXSJLCMTSA-N 0 0 243.262 1.291 10 30 BDEERN C[C@H]1CN(c2cc(C#N)ncn2)CCS1 ZINC000308843165 353558105 /nfs/dbraw/zinc/55/81/05/353558105.db2.gz YZPNFZZUQBPVQW-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN CC(C)NC(=NN)c1ccoc1Br ZINC000232666955 353752440 /nfs/dbraw/zinc/75/24/40/353752440.db2.gz UPWVYLAZZDBGNV-UHFFFAOYSA-N 0 0 246.108 1.660 10 30 BDEERN CCO[C@H]1CCCN(C2=CC(=O)CC2)C1 ZINC000160220594 353739095 /nfs/dbraw/zinc/73/90/95/353739095.db2.gz JFHCNXVJYRJCHP-LBPRGKRZSA-N 0 0 209.289 1.734 10 30 BDEERN COCC#Cc1cncc(Br)c1 ZINC000137913973 353840602 /nfs/dbraw/zinc/84/06/02/353840602.db2.gz MDQMCUDEOSGIOD-UHFFFAOYSA-N 0 0 226.073 1.842 10 30 BDEERN C=C(C)C[C@H](C)C(=O)NCCn1cc(C)cn1 ZINC000185603681 353822505 /nfs/dbraw/zinc/82/25/05/353822505.db2.gz ZGQLWUDMVHWENQ-LBPRGKRZSA-N 0 0 235.331 1.910 10 30 BDEERN N#CCCN(C(=O)c1ccc(O)cc1)C1CC1 ZINC000042548674 181036941 /nfs/dbraw/zinc/03/69/41/181036941.db2.gz BSZSQWSWUSYJGF-UHFFFAOYSA-N 0 0 230.267 1.910 10 30 BDEERN N#CCN(CC#N)Cc1nc(N)ccc1Cl ZINC000061630800 181040881 /nfs/dbraw/zinc/04/08/81/181040881.db2.gz SZBZKOBEBNUDGE-UHFFFAOYSA-N 0 0 235.678 1.166 10 30 BDEERN N#CCNC(=O)CSc1ccc(N)cc1F ZINC000037194570 181042556 /nfs/dbraw/zinc/04/25/56/181042556.db2.gz GXMXHYMPIWPCNO-UHFFFAOYSA-N 0 0 239.275 1.140 10 30 BDEERN N#CCOc1ccccc1NC(=O)c1cc[nH]n1 ZINC000062777500 181043940 /nfs/dbraw/zinc/04/39/40/181043940.db2.gz RFJOJFBWHYKRMO-UHFFFAOYSA-N 0 0 242.238 1.564 10 30 BDEERN N#CCc1noc(Cc2ccccc2F)n1 ZINC000073641406 181051195 /nfs/dbraw/zinc/05/11/95/181051195.db2.gz SVLBKJHLHCDLCG-UHFFFAOYSA-N 0 0 217.203 1.866 10 30 BDEERN N#C[C@@H](C(=O)N[C@H]1CCCOC1)c1ccccc1 ZINC000103964603 181054516 /nfs/dbraw/zinc/05/45/16/181054516.db2.gz TYNISXPHOMPYOG-QWHCGFSZSA-N 0 0 244.294 1.589 10 30 BDEERN N#C[C@@H](C(=O)NC1CCC1)c1ccccc1 ZINC000061615532 181054744 /nfs/dbraw/zinc/05/47/44/181054744.db2.gz VMJXCTBQOWMATK-GFCCVEGCSA-N 0 0 214.268 1.962 10 30 BDEERN N#C[C@@H](NCCO)c1ccccc1Cl ZINC000020173616 181057492 /nfs/dbraw/zinc/05/74/92/181057492.db2.gz BVBWGXVMLBRBCO-SNVBAGLBSA-N 0 0 210.664 1.487 10 30 BDEERN N#C[C@H](N)CCSC1CCOCC1 ZINC000062460539 181065065 /nfs/dbraw/zinc/06/50/65/181065065.db2.gz VZJWFLCJTASJSN-MRVPVSSYSA-N 0 0 200.307 1.140 10 30 BDEERN N#C[C@H](N)Cn1cc(-c2ccccc2)cn1 ZINC000054961832 181065255 /nfs/dbraw/zinc/06/52/55/181065255.db2.gz GOZPGGXXVQCAHU-LBPRGKRZSA-N 0 0 212.256 1.401 10 30 BDEERN N#C[C@H](NCCO)c1cnn(-c2ccccc2)c1 ZINC000053707760 181066355 /nfs/dbraw/zinc/06/63/55/181066355.db2.gz PDWZVNNTPDBALO-ZDUSSCGKSA-N 0 0 242.282 1.019 10 30 BDEERN N#C[C@H](NCc1ccccc1)[C@@H]1CCOC1 ZINC000037939391 181066368 /nfs/dbraw/zinc/06/63/68/181066368.db2.gz FBZYJZSCHHOVKK-OLZOCXBDSA-N 0 0 216.284 1.705 10 30 BDEERN N#Cc1[nH]ccc1I ZINC000095929546 181071478 /nfs/dbraw/zinc/07/14/78/181071478.db2.gz VXZPIRFSUHPBQK-UHFFFAOYSA-N 0 0 217.997 1.491 10 30 BDEERN N#Cc1c(Cl)cccc1NCCC(N)=O ZINC000052903679 181073808 /nfs/dbraw/zinc/07/38/08/181073808.db2.gz LWTQKLABSWRSIG-UHFFFAOYSA-N 0 0 223.663 1.499 10 30 BDEERN N#C[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 ZINC000011894000 181067685 /nfs/dbraw/zinc/06/76/85/181067685.db2.gz QCVXAXZSMZKZKS-LLVKDONJSA-N 0 0 232.258 1.740 10 30 BDEERN N#C[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 ZINC000033434164 181067771 /nfs/dbraw/zinc/06/77/71/181067771.db2.gz STWSARXLAXYSKO-MRVPVSSYSA-N 0 0 231.211 1.471 10 30 BDEERN N#C[C@H]1CCC[C@@H]1Sc1nc(N)cc(=O)[nH]1 ZINC000041027201 181068417 /nfs/dbraw/zinc/06/84/17/181068417.db2.gz TZRVGRDJDARGFR-RQJHMYQMSA-N 0 0 236.300 1.136 10 30 BDEERN N#Cc1c(Cl)nsc1N[C@@H]1CCC[C@@H]1O ZINC000301962294 181074685 /nfs/dbraw/zinc/07/46/85/181074685.db2.gz RJVNYDSHEPRZCH-RQJHMYQMSA-N 0 0 243.719 1.993 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1ccncc1 ZINC000054824561 181069883 /nfs/dbraw/zinc/06/98/83/181069883.db2.gz CKKJTMJVCBYIJO-VXGBXAGGSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cccnc1 ZINC000054824549 181070221 /nfs/dbraw/zinc/07/02/21/181070221.db2.gz VRRDQXPKCUNWCM-VXGBXAGGSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@H]1CN1C(=O)Nc1ccc(F)cc1 ZINC000027559916 181070326 /nfs/dbraw/zinc/07/03/26/181070326.db2.gz XVZUSACPEFTLQX-CUVJYRNJSA-N 0 0 205.192 1.565 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1ccccn1 ZINC000054824191 181070328 /nfs/dbraw/zinc/07/03/28/181070328.db2.gz BRUSELONPXEMPI-ZYHUDNBSSA-N 0 0 201.273 1.863 10 30 BDEERN N#Cc1cc(CSC[C@@H](O)CO)ccc1F ZINC000158647352 181086344 /nfs/dbraw/zinc/08/63/44/181086344.db2.gz JAAKKHWZGHDJOS-JTQLQIEISA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1cc(Cl)ccc1[C@H]([NH3+])C(=O)[O-] ZINC000072196166 181087356 /nfs/dbraw/zinc/08/73/56/181087356.db2.gz XSFDEIFMBOGLPM-QMMMGPOBSA-N 0 0 210.620 1.296 10 30 BDEERN N#Cc1cc(N)cnc1NC[C@H]1CCCCO1 ZINC000042814072 181089125 /nfs/dbraw/zinc/08/91/25/181089125.db2.gz PLIDOQUVMRBDQV-LLVKDONJSA-N 0 0 232.287 1.516 10 30 BDEERN N#Cc1cc(OCC2CCOCC2)ccn1 ZINC000061815469 181092414 /nfs/dbraw/zinc/09/24/14/181092414.db2.gz WRRRGVMTUPUCIU-UHFFFAOYSA-N 0 0 218.256 1.759 10 30 BDEERN N#Cc1sc2nc(N)c(C#N)cc2c1N ZINC000039326071 181093165 /nfs/dbraw/zinc/09/31/65/181093165.db2.gz YCMKWZCKJGUMMB-UHFFFAOYSA-N 0 0 215.241 1.204 10 30 BDEERN N#Cc1cc2c(nc1-n1cncn1)CCC2 ZINC000043407323 181093206 /nfs/dbraw/zinc/09/32/06/181093206.db2.gz ASJSCCMLNKGNOI-UHFFFAOYSA-N 0 0 211.228 1.023 10 30 BDEERN N#Cc1ccc(NCC[C@@H]2CCCO2)nc1 ZINC000037981752 181121117 /nfs/dbraw/zinc/12/11/17/181121117.db2.gz QWBDWAFUCSXHOQ-NSHDSACASA-N 0 0 217.272 1.934 10 30 BDEERN N#Cc1ccc(NC[C@H](O)C2CCCC2)nc1 ZINC000301284773 181122231 /nfs/dbraw/zinc/12/22/31/181122231.db2.gz MGRGJWZZGGCIPN-LBPRGKRZSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1ccc(F)c(CN2C(=O)CCC2=O)c1 ZINC000019504986 181112777 /nfs/dbraw/zinc/11/27/77/181112777.db2.gz UAHYKZKWSOWPCA-UHFFFAOYSA-N 0 0 232.214 1.346 10 30 BDEERN N#Cc1ccc(N2CCCOCC2)c(N)c1 ZINC000061916888 181115346 /nfs/dbraw/zinc/11/53/46/181115346.db2.gz AMUWLRDCOKJCNC-UHFFFAOYSA-N 0 0 217.272 1.367 10 30 BDEERN N#Cc1ccc(NC(=O)c2cccc(N)n2)cc1 ZINC000051069810 181119261 /nfs/dbraw/zinc/11/92/61/181119261.db2.gz QLJLFIICFKJOFF-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN COc1ccc2ccnc(C(N)=NO)c2c1 ZINC000521401133 259455117 /nfs/dbraw/zinc/45/51/17/259455117.db2.gz LVBYJJNTNHCUNV-UHFFFAOYSA-N 0 0 217.228 1.338 10 30 BDEERN N#Cc1ccc(N[C@@H]2COc3ccccc32)nn1 ZINC000301989316 181125759 /nfs/dbraw/zinc/12/57/59/181125759.db2.gz LTJRZXKYEWJSLF-LLVKDONJSA-N 0 0 238.250 1.894 10 30 BDEERN N#Cc1ccc(N[C@H]2CCCC[C@@H]2O)c(N)c1 ZINC000051999705 181126586 /nfs/dbraw/zinc/12/65/86/181126586.db2.gz OKOWOLJRAUTVRO-STQMWFEESA-N 0 0 231.299 1.856 10 30 BDEERN CCc1ccc2ccnc(C(N)=NO)c2c1 ZINC000521401429 259455372 /nfs/dbraw/zinc/45/53/72/259455372.db2.gz RMPWUYOBWFRJPX-UHFFFAOYSA-N 0 0 215.256 1.892 10 30 BDEERN N#Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2O)c1 ZINC000051990051 181135443 /nfs/dbraw/zinc/13/54/43/181135443.db2.gz RFPOZJXRJZETOH-OLZOCXBDSA-N 0 0 244.294 1.592 10 30 BDEERN N#Cc1ccccc1Cn1ccc(=O)cc1 ZINC000033509364 181147178 /nfs/dbraw/zinc/14/71/78/181147178.db2.gz SKNTWNBVPHYXQO-UHFFFAOYSA-N 0 0 210.236 1.768 10 30 BDEERN N#Cc1ccccc1NCCn1cccn1 ZINC000044352964 181147995 /nfs/dbraw/zinc/14/79/95/181147995.db2.gz VBQVONNRJMDOQI-UHFFFAOYSA-N 0 0 212.256 1.867 10 30 BDEERN CC(C)(C#N)CCCCSC[C@H](O)CO ZINC000232523642 363374528 /nfs/dbraw/zinc/37/45/28/363374528.db2.gz KFCDORRFQLHLSC-SNVBAGLBSA-N 0 0 231.361 1.793 10 30 BDEERN N#Cc1cccnc1OCCc1ccccn1 ZINC000026515101 181154047 /nfs/dbraw/zinc/15/40/47/181154047.db2.gz GDUBJYKYUQSQLS-UHFFFAOYSA-N 0 0 225.251 1.970 10 30 BDEERN N#Cc1ccnc(N2C[C@@H]3CCC[C@@H]3C2)n1 ZINC000231904371 181155818 /nfs/dbraw/zinc/15/58/18/181155818.db2.gz RIBXELVCDSALDF-AOOOYVTPSA-N 0 0 214.272 1.585 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000231318841 181157003 /nfs/dbraw/zinc/15/70/03/181157003.db2.gz TZPOHDBOXKGQQO-GXSJLCMTSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ccsc1NC(=O)[C@H]1CSCN1 ZINC000040851940 181161841 /nfs/dbraw/zinc/16/18/41/181161841.db2.gz LRGLAQCJUWIRGS-SSDOTTSWSA-N 0 0 239.325 1.221 10 30 BDEERN N#Cc1cnn(-c2ncccn2)c1Cl ZINC000071257400 181164866 /nfs/dbraw/zinc/16/48/66/181164866.db2.gz CBJAIBZITZEUER-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN N#Cc1ncc([N+](=O)[O-])cc1OC1CC1 ZINC000095736474 181170437 /nfs/dbraw/zinc/17/04/37/181170437.db2.gz BEEPJXAJLKDGOZ-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1nc(Br)c(N)cc1Cl ZINC000115802536 181166556 /nfs/dbraw/zinc/16/65/56/181166556.db2.gz MNUQMUBNVKZXOI-UHFFFAOYSA-N 0 0 232.468 1.951 10 30 BDEERN N#Cc1nc(CC(F)F)cnc1Cl ZINC000098181050 181167939 /nfs/dbraw/zinc/16/79/39/181167939.db2.gz UTVZIABOUYECKF-UHFFFAOYSA-N 0 0 203.579 1.809 10 30 BDEERN N#Cc1nccnc1NCCC1=CCOCC1 ZINC000301821243 181174113 /nfs/dbraw/zinc/17/41/13/181174113.db2.gz LYQUKUVVRLTCTL-UHFFFAOYSA-N 0 0 230.271 1.497 10 30 BDEERN N/C(=N/O)c1ncccc1COC1CCCC1 ZINC000061658333 181179108 /nfs/dbraw/zinc/17/91/08/181179108.db2.gz AXYBYQYDYXOKDG-UHFFFAOYSA-N 0 0 235.287 1.635 10 30 BDEERN N/C(=N\O)c1cccc(OCc2ccncc2)c1 ZINC000019474828 181181307 /nfs/dbraw/zinc/18/13/07/181181307.db2.gz UHIBROMYMKCLER-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(Cc1ccc(O[C@H]2CCOC2)cc1)=N\O ZINC000070072192 181183852 /nfs/dbraw/zinc/18/38/52/181183852.db2.gz YVGNBABUPDSCIS-NSHDSACASA-N 0 0 236.271 1.143 10 30 BDEERN NN=C(N)c1ccc(Cl)cc1Cl ZINC000042013658 181184517 /nfs/dbraw/zinc/18/45/17/181184517.db2.gz MQFOLOMECVXVRM-UHFFFAOYSA-N 0 0 204.060 1.572 10 30 BDEERN N/C(=N\O)c1ccc(Sc2ncccn2)nc1 ZINC000019870265 181181653 /nfs/dbraw/zinc/18/16/53/181181653.db2.gz CTIKTRYPAPYTAK-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN N/C(CC[N@H+](Cc1cccnc1)C1CC1)=N/O ZINC000042531540 181182490 /nfs/dbraw/zinc/18/24/90/181182490.db2.gz PFVXZSKCOYWDTR-UHFFFAOYSA-N 0 0 234.303 1.183 10 30 BDEERN N/C(CCCOc1ccc(F)cc1)=N\O ZINC000019519673 181182554 /nfs/dbraw/zinc/18/25/54/181182554.db2.gz DUZNVZXGEABJKW-UHFFFAOYSA-N 0 0 212.224 1.731 10 30 BDEERN N/C(CC[N@@H+]1CCc2ccccc2C1)=N\O ZINC000019428349 181182722 /nfs/dbraw/zinc/18/27/22/181182722.db2.gz BRVQIIDWLNTFNS-UHFFFAOYSA-N 0 0 219.288 1.181 10 30 BDEERN C(=NN[C@@H]1CCSC1)[C@H]1CCSC1 ZINC000308348186 355364220 /nfs/dbraw/zinc/36/42/20/355364220.db2.gz WVKZZRQRRZUZFX-RKDXNWHRSA-N 0 0 216.375 1.820 10 30 BDEERN C#CCNc1c(F)c(F)ccc1[N+](=O)[O-] ZINC000053164791 355571444 /nfs/dbraw/zinc/57/14/44/355571444.db2.gz SEZKBGAMNWZEGV-UHFFFAOYSA-N 0 0 212.155 1.918 10 30 BDEERN N=NC(N)Nc1cc(Cl)ccc1Cl ZINC000006091907 355858490 /nfs/dbraw/zinc/85/84/90/355858490.db2.gz FOYWMSLUSZGCHP-UHFFFAOYSA-N 0 0 219.075 1.403 10 30 BDEERN C=CCn1c(=O)cc(O)nc1SCC ZINC000000753265 355899788 /nfs/dbraw/zinc/89/97/88/355899788.db2.gz VFGUDQWXXLJHCZ-UHFFFAOYSA-N 0 0 212.274 1.247 10 30 BDEERN Cc1cc(NCC[C@H](C)O)c(C#N)c(C)n1 ZINC000087975126 356384769 /nfs/dbraw/zinc/38/47/69/356384769.db2.gz PVQKMTUCQMOTBR-VIFPVBQESA-N 0 0 219.288 1.753 10 30 BDEERN N#CC1(CN2CC(=O)N[C@H]3CCCC[C@@H]32)CCC1 ZINC000333704154 134128483 /nfs/dbraw/zinc/12/84/83/134128483.db2.gz OQPCYECNNFTRKU-RYUDHWBXSA-N 0 0 247.342 1.423 10 30 BDEERN C=C(Br)CNc1cccnc1N ZINC000168195819 356564144 /nfs/dbraw/zinc/56/41/44/356564144.db2.gz ZRSCOVARTRBLIT-UHFFFAOYSA-N 0 0 228.093 1.984 10 30 BDEERN N#Cc1cncc(OC(F)(F)F)c1C=O ZINC000238542961 363490253 /nfs/dbraw/zinc/49/02/53/363490253.db2.gz NQTJCOZSSNDFGP-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN C[C@@H]1CCCN(S(=O)(=O)CCC#N)[C@H]1C ZINC000336262807 134141299 /nfs/dbraw/zinc/14/12/99/134141299.db2.gz CGTPOZQZGFJSKZ-ZJUUUORDSA-N 0 0 230.333 1.350 10 30 BDEERN C#CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000218843023 538494562 /nfs/dbraw/zinc/49/45/62/538494562.db2.gz WVLUYLNKIVFCPC-SECBINFHSA-N 0 0 223.272 1.446 10 30 BDEERN C[C@@H](NC(=O)C#Cc1ccccc1)[C@H]1CCCO1 ZINC000020502729 134155149 /nfs/dbraw/zinc/15/51/49/134155149.db2.gz AZLIJMUIXRMREX-TZMCWYRMSA-N 0 0 243.306 1.722 10 30 BDEERN C[C@H](C#N)N1CCN(C(=O)C2CCCCC2)CC1 ZINC000109444817 134160466 /nfs/dbraw/zinc/16/04/66/134160466.db2.gz UTYVPJXFGQNTQO-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN C#Cc1ccccc1NS(=O)(=O)CC ZINC000675079642 538518718 /nfs/dbraw/zinc/51/87/18/538518718.db2.gz VZDQSLJVQCYWFY-UHFFFAOYSA-N 0 0 209.270 1.430 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@H]2C(=O)OC ZINC000084324122 538530865 /nfs/dbraw/zinc/53/08/65/538530865.db2.gz CHGYMSYWQDAZBO-WCABBAIRSA-N 0 0 214.261 1.276 10 30 BDEERN CCOC(=O)[C@@]1(CC)OC12CCSCC2 ZINC000086165999 538551669 /nfs/dbraw/zinc/55/16/69/538551669.db2.gz ALJOVEBYPGQLPB-LLVKDONJSA-N 0 0 230.329 1.994 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCCOC2 ZINC000086166042 538552085 /nfs/dbraw/zinc/55/20/85/538552085.db2.gz MBKYYQASYPEVIM-QWRGUYRKSA-N 0 0 214.261 1.278 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@]1(C)C(C)C ZINC000086182601 538552228 /nfs/dbraw/zinc/55/22/28/538552228.db2.gz NHANECYDQATFJA-GHMZBOCLSA-N 0 0 200.278 1.999 10 30 BDEERN CC[C@]1(Cc2ccccc2)O[C@@H]1C(=O)OC ZINC000096968967 538616724 /nfs/dbraw/zinc/61/67/24/538616724.db2.gz JBZDQPQMRKNCQU-DGCLKSJQSA-N 0 0 220.268 1.950 10 30 BDEERN C[C@H](O)[C@H](C)O[C@]1(C#N)CS[C@H](C)C1 ZINC000300027649 357173128 /nfs/dbraw/zinc/17/31/28/357173128.db2.gz CUAFMHADJJRBGB-XFWSIPNHSA-N 0 0 215.318 1.560 10 30 BDEERN C#CC1(O)c2cccnc2-c2ncccc21 ZINC000169443790 357266567 /nfs/dbraw/zinc/26/65/67/357266567.db2.gz HPJDHTUNJZVRLO-UHFFFAOYSA-N 0 0 208.220 1.326 10 30 BDEERN C=C(C)C[C@H](C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188943492 357605645 /nfs/dbraw/zinc/60/56/45/357605645.db2.gz SNYVZRKULGOFMY-QWRGUYRKSA-N 0 0 238.331 1.326 10 30 BDEERN C#CCCCC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000192188962 357826176 /nfs/dbraw/zinc/82/61/76/357826176.db2.gz PDRRQPDDICHSSO-OLZOCXBDSA-N 0 0 235.327 1.960 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CCC1 ZINC000610484089 357952046 /nfs/dbraw/zinc/95/20/46/357952046.db2.gz VOTLOJPCOXFCLS-NXEZZACHSA-N 0 0 222.288 1.100 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CC12CCOCC2 ZINC000610505584 357958071 /nfs/dbraw/zinc/95/80/71/357958071.db2.gz HJUGBYJHWWNVCV-SRVKXCTJSA-N 0 0 248.326 1.612 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@@H]2CCC[C@H](O)C2)C1 ZINC000610712387 358099869 /nfs/dbraw/zinc/09/98/69/358099869.db2.gz MAAMGMKDRMBBOT-ZUXSNHBTSA-N 0 0 236.315 1.346 10 30 BDEERN O=C1C=CO[C@H](/C=C\c2ccccn2)C1 ZINC000584611200 358275261 /nfs/dbraw/zinc/27/52/61/358275261.db2.gz XLDBBAPBDJVOTG-QMAVJUDZSA-N 0 0 201.225 1.967 10 30 BDEERN CCCc1nc(C#N)cn2nc(C)nc12 ZINC000584612621 358276459 /nfs/dbraw/zinc/27/64/59/358276459.db2.gz NGFCGXTWNQVWTM-UHFFFAOYSA-N 0 0 201.233 1.257 10 30 BDEERN COc1cc(F)ccc1S(=O)(=O)CC#N ZINC000584591535 358249906 /nfs/dbraw/zinc/24/99/06/358249906.db2.gz VIIYQLNCHVJWHD-UHFFFAOYSA-N 0 0 229.232 1.132 10 30 BDEERN Nc1cccc(C#Cc2ccc3nccn3n2)c1 ZINC000584592520 358250238 /nfs/dbraw/zinc/25/02/38/358250238.db2.gz IAACTKWEZDPZGY-UHFFFAOYSA-N 0 0 234.262 1.711 10 30 BDEERN CO/N=C(\C(C)=O)C(=O)Nc1ccccc1 ZINC000584622283 358290209 /nfs/dbraw/zinc/29/02/09/358290209.db2.gz CZDFLHAQIOTODB-JLHYYAGUSA-N 0 0 220.228 1.217 10 30 BDEERN C=CC[NH+](CC=C)[C@@H](C(=O)[O-])C1=CCOCC1 ZINC000584625651 358294751 /nfs/dbraw/zinc/29/47/51/358294751.db2.gz OGNKNFGKGAVMTJ-GFCCVEGCSA-N 0 0 237.299 1.460 10 30 BDEERN CS(=O)(=O)OC1=Cc2ccccc2CC1 ZINC000584630653 358300528 /nfs/dbraw/zinc/30/05/28/358300528.db2.gz IIMZRBZNOITNLF-UHFFFAOYSA-N 0 0 224.281 1.950 10 30 BDEERN C#C[C@@](CCC)(OC(C)=O)C1(C#N)COC1 ZINC000584631622 358314028 /nfs/dbraw/zinc/31/40/28/358314028.db2.gz DMYNFAFLSUZRLL-LBPRGKRZSA-N 0 0 221.256 1.262 10 30 BDEERN Cc1[nH]c(=O)c(C(=O)NCC#N)cc1Cl ZINC000584631811 358314234 /nfs/dbraw/zinc/31/42/34/358314234.db2.gz BGNCJTPDLNZXRN-UHFFFAOYSA-N 0 0 225.635 1.002 10 30 BDEERN C[Si](C)(C)CCOCn1cc(CC#N)nn1 ZINC000584617164 358282393 /nfs/dbraw/zinc/28/23/93/358282393.db2.gz OFFLUMCFDJFBST-UHFFFAOYSA-N 0 0 238.367 1.656 10 30 BDEERN N#Cc1ccccc1C[C@@]1(C(=O)[O-])CCC[NH2+]C1 ZINC000584644059 358329319 /nfs/dbraw/zinc/32/93/19/358329319.db2.gz YUNLVVCGQVGUAT-AWEZNQCLSA-N 0 0 244.294 1.555 10 30 BDEERN C=C(C)[C@@H]1CC(=O)[C@@](C)(Cl)[C@@H](O)C1 ZINC000584646769 358331819 /nfs/dbraw/zinc/33/18/19/358331819.db2.gz BFDLCUNOIJKPKA-NRPADANISA-N 0 0 202.681 1.900 10 30 BDEERN C[C@H]1COC[C@H](C)N1Cc1ccnc(C#N)c1 ZINC000610993036 358424480 /nfs/dbraw/zinc/42/44/80/358424480.db2.gz AFPINVOSABMCIY-QWRGUYRKSA-N 0 0 231.299 1.562 10 30 BDEERN CC(C)[C@@H](C)NC(=O)C1(C#N)CCOCC1 ZINC000044765418 358553149 /nfs/dbraw/zinc/55/31/49/358553149.db2.gz BVFGCPPCZWYTHQ-SNVBAGLBSA-N 0 0 224.304 1.467 10 30 BDEERN Cc1nn(C)cc1CN[C@H]1CCC[C@H]1C#N ZINC000127898927 358567278 /nfs/dbraw/zinc/56/72/78/358567278.db2.gz QQOULBQTXCEKED-JQWIXIFHSA-N 0 0 218.304 1.510 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000130262784 358615254 /nfs/dbraw/zinc/61/52/54/358615254.db2.gz PAJVULQABZFSLN-MNOVXSKESA-N 0 0 211.305 1.979 10 30 BDEERN C=CCCO[C@H](C)C(=O)N1[C@H](C)COC[C@H]1C ZINC000131159197 358663558 /nfs/dbraw/zinc/66/35/58/358663558.db2.gz MHESAFTXMPQKIS-IJLUTSLNSA-N 0 0 241.331 1.603 10 30 BDEERN N#C[C@H](CO)Nc1ccc(Br)cc1 ZINC000130181743 358695740 /nfs/dbraw/zinc/69/57/40/358695740.db2.gz BCNPXHIQWNTKJP-SECBINFHSA-N 0 0 241.088 1.745 10 30 BDEERN C=C[C@@](C)(CC)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000134994928 358814916 /nfs/dbraw/zinc/81/49/16/358814916.db2.gz TYVLYONZCCNRAD-YPMHNXCESA-N 0 0 240.347 1.036 10 30 BDEERN N#C[C@@H]1CCCN1CC(F)(F)C(F)F ZINC000306157978 358953197 /nfs/dbraw/zinc/95/31/97/358953197.db2.gz MQPWNLGSFMCSQA-LURJTMIESA-N 0 0 210.174 1.875 10 30 BDEERN Cc1cc(N)nc(SC(C)(C)C#N)n1 ZINC000306193434 359021164 /nfs/dbraw/zinc/02/11/64/359021164.db2.gz LADLWOFWNAUOKW-UHFFFAOYSA-N 0 0 208.290 1.762 10 30 BDEERN CS[C@@H](C)CNC(=O)C#CBr ZINC000306193461 359021645 /nfs/dbraw/zinc/02/16/45/359021645.db2.gz LEFXQEHGFXWVCH-LURJTMIESA-N 0 0 236.134 1.210 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cccc(C(N)=O)c1 ZINC000071205064 359074271 /nfs/dbraw/zinc/07/42/71/359074271.db2.gz PBDDYCUHUKZKAG-QWHCGFSZSA-N 0 0 243.310 1.567 10 30 BDEERN N#C[C@@]1(Cc2csnn2)CCCOC1 ZINC000306250169 359447796 /nfs/dbraw/zinc/44/77/96/359447796.db2.gz YGTRWWLFENYLDX-VIFPVBQESA-N 0 0 209.274 1.401 10 30 BDEERN O=C(C#CBr)NCc1cscn1 ZINC000306284092 359517471 /nfs/dbraw/zinc/51/74/71/359517471.db2.gz JJAAWWHTLFMVQG-UHFFFAOYSA-N 0 0 245.101 1.115 10 30 BDEERN COc1ccc(C)cc1-n1nc(C)c(C#N)c1N ZINC000604941587 359483964 /nfs/dbraw/zinc/48/39/64/359483964.db2.gz NAIDTDZAVYYPHD-UHFFFAOYSA-N 0 0 242.282 1.952 10 30 BDEERN C#CCNC(=O)C1(Br)CCCCC1 ZINC000306315296 359595398 /nfs/dbraw/zinc/59/53/98/359595398.db2.gz GTPFNMQOYJAKKG-UHFFFAOYSA-N 0 0 244.132 1.834 10 30 BDEERN C#CCON=c1[nH]cc(Br)cc1F ZINC000306324465 359609108 /nfs/dbraw/zinc/60/91/08/359609108.db2.gz QFZIJOOBPVEMNX-UHFFFAOYSA-N 0 0 245.051 1.960 10 30 BDEERN Cc1ccnc(N[C@@H]2CCC[C@@H](O)C2)c1C#N ZINC000612070314 359632581 /nfs/dbraw/zinc/63/25/81/359632581.db2.gz DBLDKMXPDIUILE-GHMZBOCLSA-N 0 0 231.299 1.977 10 30 BDEERN O=C[C@@]1(Cc2ncccn2)CCCOC1 ZINC000306351079 359679472 /nfs/dbraw/zinc/67/94/72/359679472.db2.gz XBFOTPZHZZGGLX-NSHDSACASA-N 0 0 206.245 1.015 10 30 BDEERN O=C(C#CBr)N1CC[C@H]2CCC[C@@H]21 ZINC000306411903 359820682 /nfs/dbraw/zinc/82/06/82/359820682.db2.gz PKBLLSTXUKANSM-BDAKNGLRSA-N 0 0 242.116 1.743 10 30 BDEERN C#C[C@@H](C)NC(=O)C1(Br)CCCC1 ZINC000306427848 359879121 /nfs/dbraw/zinc/87/91/21/359879121.db2.gz JPQINBREYJGEEB-MRVPVSSYSA-N 0 0 244.132 1.832 10 30 BDEERN C[C@](Br)(C#N)[C@H]1CCCO1 ZINC000306441478 360008798 /nfs/dbraw/zinc/00/87/98/360008798.db2.gz SWQPLTSRGDMORZ-RQJHMYQMSA-N 0 0 204.067 1.843 10 30 BDEERN N#C[C@@H]1CN(C[C@H]2Cc3ccccc3O2)CCO1 ZINC000093932523 360290158 /nfs/dbraw/zinc/29/01/58/360290158.db2.gz NXPXEEYTWQFCMR-CHWSQXEVSA-N 0 0 244.294 1.214 10 30 BDEERN C=C[C@H](NCC1C[C@@H](C)O[C@H](C)C1)C(=O)OC ZINC000619704689 363723102 /nfs/dbraw/zinc/72/31/02/363723102.db2.gz XSTMMWBOMPBSOK-FOGDFJRCSA-N 0 0 241.331 1.507 10 30 BDEERN N#C[C@@H](CN1C[C@@H]2C[C@@H]2C1)C(F)(F)F ZINC000306561270 360438890 /nfs/dbraw/zinc/43/88/90/360438890.db2.gz SNRZFLXORHXBTQ-RNJXMRFFSA-N 0 0 204.195 1.640 10 30 BDEERN C[C@@H](CO)Oc1cccc(Cl)c1C#N ZINC000306543351 360411573 /nfs/dbraw/zinc/41/15/73/360411573.db2.gz SCSOQTKOPSHTFF-ZETCQYMHSA-N 0 0 211.648 1.971 10 30 BDEERN C[S@@](=O)CCC1(C#N)CCOCC1 ZINC000306575126 360464250 /nfs/dbraw/zinc/46/42/50/360464250.db2.gz JEUJGLZGBWNHHO-CYBMUJFWSA-N 0 0 201.291 1.075 10 30 BDEERN C[C@@H](CS)CN1C(=O)C2CCC1CC2 ZINC000306594873 360513885 /nfs/dbraw/zinc/51/38/85/360513885.db2.gz JXKMWKBCYZEQPB-XNWIYYODSA-N 0 0 213.346 1.953 10 30 BDEERN N#Cc1cc(C=O)cc(OC(F)(F)F)n1 ZINC000238526959 361139530 /nfs/dbraw/zinc/13/95/30/361139530.db2.gz VYPYIFFQIXVUAZ-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1ccc(N)nc1OC(F)(F)F ZINC000238585116 361158631 /nfs/dbraw/zinc/15/86/31/361158631.db2.gz RTHJZRFIRFCZEN-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#CCc1cc(OC(F)(F)F)ncc1O ZINC000238670963 361176771 /nfs/dbraw/zinc/17/67/71/361176771.db2.gz JMVJLUPIYUJRLQ-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1cc(N)nc(OC(F)(F)F)c1 ZINC000238609127 361163725 /nfs/dbraw/zinc/16/37/25/361163725.db2.gz NYSGCYCFXVQIJE-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN C[C@H](C#N)N1CCC(=O)c2ccccc21 ZINC000070601308 361584772 /nfs/dbraw/zinc/58/47/72/361584772.db2.gz QYLAHRPMJLNKEZ-SECBINFHSA-N 0 0 200.241 1.991 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)[C@H]1CCCS1 ZINC000070662203 361704208 /nfs/dbraw/zinc/70/42/08/361704208.db2.gz RYXIUQFYLKETCR-DTWKUNHWSA-N 0 0 210.302 1.397 10 30 BDEERN CC#CCC(C)(C(=O)OCC)C(=O)OCC ZINC000135750758 364448746 /nfs/dbraw/zinc/44/87/46/364448746.db2.gz PBUCOFJNBPWHCU-UHFFFAOYSA-N 0 0 226.272 1.532 10 30 BDEERN C=C(Br)CN1CCC(=O)CC1 ZINC000037681483 364517545 /nfs/dbraw/zinc/51/75/45/364517545.db2.gz FMXIKDZPEDDREB-UHFFFAOYSA-N 0 0 218.094 1.560 10 30 BDEERN C=CCS(=O)(=O)N(C)CC=C(C)C ZINC000288677867 364692307 /nfs/dbraw/zinc/69/23/07/364692307.db2.gz SMYLXGOLKKVAJG-UHFFFAOYSA-N 0 0 203.307 1.400 10 30 BDEERN C[C@]1(COCc2ccccc2)O[C@@H]1C#N ZINC000669384145 541437414 /nfs/dbraw/zinc/43/74/14/541437414.db2.gz OMGZLMBWNRKZHO-VXGBXAGGSA-N 0 0 203.241 1.884 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CCO[C@H](C)C2 ZINC000252571448 541450365 /nfs/dbraw/zinc/45/03/65/541450365.db2.gz BJZLJDDORURYOO-USWWRNFRSA-N 0 0 228.288 1.522 10 30 BDEERN CCOC[C@]1(C)O[C@@]1(CC)C(=O)OCC ZINC000230081253 541500459 /nfs/dbraw/zinc/50/04/59/541500459.db2.gz UFRHTZFGLSNBEG-QWRGUYRKSA-N 0 0 216.277 1.524 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]1(C)COCC ZINC000230081281 541500488 /nfs/dbraw/zinc/50/04/88/541500488.db2.gz JLGPHDGTDFSWJW-VXGBXAGGSA-N 0 0 230.304 1.914 10 30 BDEERN CC[C@H](C)[C@@]1(C)O[C@@]1(Cl)C(=O)OC ZINC000234017750 541511027 /nfs/dbraw/zinc/51/10/27/541511027.db2.gz REBDTMAXIUXXTP-ZQARSLAVSA-N 0 0 206.669 1.930 10 30 BDEERN C#CCO/N=C(\C)c1cnc(C)nc1C ZINC000048533984 368378538 /nfs/dbraw/zinc/37/85/38/368378538.db2.gz IPUVXBXMVHDSBR-NTEUORMPSA-N 0 0 203.245 1.467 10 30 BDEERN COc1ccccc1[C@H]1C(C)=NOC1=O ZINC000108664963 368419253 /nfs/dbraw/zinc/41/92/53/368419253.db2.gz QKJDLRHZNPMJBB-SNVBAGLBSA-N 0 0 205.213 1.712 10 30 BDEERN CC[C@H]1C=CCC2=C1C(=O)C=C(OC)C2=O ZINC000080300521 368492058 /nfs/dbraw/zinc/49/20/58/368492058.db2.gz UOZALKCPJXASSZ-QMMMGPOBSA-N 0 0 218.252 1.951 10 30 BDEERN C=C(C)C(=O)OCCCOC(=O)C(=C)C ZINC000002003769 368731854 /nfs/dbraw/zinc/73/18/54/368731854.db2.gz HTWRFCRQSLVESJ-UHFFFAOYSA-N 0 0 212.245 1.615 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cnco1 ZINC000259978048 370960522 /nfs/dbraw/zinc/96/05/22/370960522.db2.gz UBEYQDAVYRHGCH-HTQZYQBOSA-N 0 0 205.217 1.097 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1ccn[nH]1 ZINC000260030225 370966155 /nfs/dbraw/zinc/96/61/55/370966155.db2.gz WDKFCJPJWXKLDN-RKDXNWHRSA-N 0 0 218.260 1.222 10 30 BDEERN CC(C)c1[nH]nc(-c2cnccn2)c1C#N ZINC000409441274 369978390 /nfs/dbraw/zinc/97/83/90/369978390.db2.gz QOGRVMWNLMQLMU-UHFFFAOYSA-N 0 0 213.244 1.862 10 30 BDEERN N#Cc1cc(Br)ncc1[N+](=O)[O-] ZINC000306605454 369940096 /nfs/dbraw/zinc/94/00/96/369940096.db2.gz PUQBVHJPXLBQHO-UHFFFAOYSA-N 0 0 228.005 1.624 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C#N)cn1 ZINC000111277221 370121039 /nfs/dbraw/zinc/12/10/39/370121039.db2.gz VFIWBNZURPQJOS-XVKPBYJWSA-N 0 0 201.229 1.091 10 30 BDEERN N#Cc1ncccc1N[C@@H]1CCC[C@@H](O)C1 ZINC000309555582 370228735 /nfs/dbraw/zinc/22/87/35/370228735.db2.gz HJMGPWLYPFTXJD-NXEZZACHSA-N 0 0 217.272 1.669 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1ccncc1C#N ZINC000390001606 371184926 /nfs/dbraw/zinc/18/49/26/371184926.db2.gz TVYFAVFYXWRTHF-SKDRFNHKSA-N 0 0 201.273 1.976 10 30 BDEERN COc1ncc(CN[C@@H]2CCC[C@H]2C#N)s1 ZINC000390678383 371227101 /nfs/dbraw/zinc/22/71/01/371227101.db2.gz WKNFPUCHGRXYQK-WCBMZHEXSA-N 0 0 237.328 1.934 10 30 BDEERN CCc1nnc(CN[C@@H]2CCC[C@H]2C#N)s1 ZINC000391889852 371349772 /nfs/dbraw/zinc/34/97/72/371349772.db2.gz CBBWNLDQJIZZKO-DTWKUNHWSA-N 0 0 236.344 1.882 10 30 BDEERN COC[C@@H](O)CN(C)c1cc(C)nc(C)c1C#N ZINC000156542972 371447662 /nfs/dbraw/zinc/44/76/62/371447662.db2.gz KDKPHMOPLKFFKI-NSHDSACASA-N 0 0 249.314 1.014 10 30 BDEERN N#Cc1cc(Cl)nc(-n2cccn2)c1 ZINC000215550945 371575948 /nfs/dbraw/zinc/57/59/48/371575948.db2.gz BUIIIXXDGIJSAR-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN C=C(Br)CNc1ncc[nH]c1=O ZINC000161898996 371578780 /nfs/dbraw/zinc/57/87/80/371578780.db2.gz SOBAPOYPSQJWRB-UHFFFAOYSA-N 0 0 230.065 1.090 10 30 BDEERN C[S@@](=O)Cc1ccc(Cl)c(N)c1C#N ZINC000131865836 371700395 /nfs/dbraw/zinc/70/03/95/371700395.db2.gz BRWHNRPYHJKLBM-AWEZNQCLSA-N 0 0 228.704 1.672 10 30 BDEERN N#CCn1ccc([C@@H](O)C(F)(F)F)c1 ZINC000132474047 371833150 /nfs/dbraw/zinc/83/31/50/371833150.db2.gz UFTSVPRBCRCFIN-SSDOTTSWSA-N 0 0 204.151 1.607 10 30 BDEERN c1ccc2c(c1)OCCCN2C[C@H]1CO1 ZINC000227605966 371902435 /nfs/dbraw/zinc/90/24/35/371902435.db2.gz PLYZMFOJWGSGDV-JTQLQIEISA-N 0 0 205.257 1.674 10 30 BDEERN O=S(=O)(C[C@@H]1CO1)c1ccc(F)cc1F ZINC000228455798 372030773 /nfs/dbraw/zinc/03/07/73/372030773.db2.gz CBWBAKXDHJNVEO-ZETCQYMHSA-N 0 0 234.223 1.137 10 30 BDEERN O=C[C@@H]1CCCN(c2ncncc2Cl)C1 ZINC000163730810 372040169 /nfs/dbraw/zinc/04/01/69/372040169.db2.gz KURNUDQBVLLEGE-MRVPVSSYSA-N 0 0 225.679 1.545 10 30 BDEERN C#CC[C@H](O)[C@H]1SCCS[C@H]1C ZINC000228277826 372011220 /nfs/dbraw/zinc/01/12/20/372011220.db2.gz UEAULFLZUOZLTH-CIUDSAMLSA-N 0 0 202.344 1.608 10 30 BDEERN C=C(Cl)C(=O)N[C@]1(C#N)CCSC1 ZINC000306940302 372080710 /nfs/dbraw/zinc/08/07/10/372080710.db2.gz BRCGCYWDGFFBLN-QMMMGPOBSA-N 0 0 216.693 1.254 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CC[C@@H](F)C1 ZINC000307158803 372089394 /nfs/dbraw/zinc/08/93/94/372089394.db2.gz IVSKYRLUURTSHT-JGVFFNPUSA-N 0 0 205.660 1.993 10 30 BDEERN C[C@H]1C[C@@H](NC(=O)C#CBr)CS1 ZINC000307487171 372121035 /nfs/dbraw/zinc/12/10/35/372121035.db2.gz CJDDWIHEXZAVDB-NKWVEPMBSA-N 0 0 248.145 1.352 10 30 BDEERN C#C[C@H](C)Nc1nnc(Br)s1 ZINC000229336844 372144186 /nfs/dbraw/zinc/14/41/86/372144186.db2.gz ZKFIQFKWLZXVFT-BYPYZUCNSA-N 0 0 232.106 1.734 10 30 BDEERN C#C[C@@H](C)Nc1cc(Br)nc(C)n1 ZINC000229335946 372144300 /nfs/dbraw/zinc/14/43/00/372144300.db2.gz NTXMKLPAVOAASR-ZCFIWIBFSA-N 0 0 240.104 1.981 10 30 BDEERN C#C[C@H](C)Nc1nc(Cl)nc(N(C)C)n1 ZINC000229335290 372144332 /nfs/dbraw/zinc/14/43/32/372144332.db2.gz RCSIAGSIUSRDKW-LURJTMIESA-N 0 0 225.683 1.025 10 30 BDEERN Cc1cc(C)nc(SC[C@H](N)C#N)c1 ZINC000229859046 372201308 /nfs/dbraw/zinc/20/13/08/372201308.db2.gz IMDVBVJVDSIXEN-SECBINFHSA-N 0 0 207.302 1.641 10 30 BDEERN CSCCNc1ncc(N)cc1C#N ZINC000068995787 373104741 /nfs/dbraw/zinc/10/47/41/373104741.db2.gz ZLACTPOAGKXBCN-UHFFFAOYSA-N 0 0 208.290 1.310 10 30 BDEERN Cc1cc(=O)c2cccc(F)c2n1CC#N ZINC000040174219 373115241 /nfs/dbraw/zinc/11/52/41/373115241.db2.gz YZOAZSLNEVDDNM-UHFFFAOYSA-N 0 0 216.215 1.973 10 30 BDEERN CC(C)(C(=O)C1=CCCCC1)S(C)(=O)=O ZINC000069693209 373597118 /nfs/dbraw/zinc/59/71/18/373597118.db2.gz OIDNLEKEPWWYIX-UHFFFAOYSA-N 0 0 230.329 1.879 10 30 BDEERN N#Cc1csc([C@H]2NC(=O)[C@H]3CCCCN32)c1 ZINC000175064992 374285939 /nfs/dbraw/zinc/28/59/39/374285939.db2.gz OTTSSZIHMPRQHQ-KOLCDFICSA-N 0 0 247.323 1.603 10 30 BDEERN O=C(Nc1ccccc1C#CCO)c1ccoc1 ZINC000037548402 182378391 /nfs/dbraw/zinc/37/83/91/182378391.db2.gz VLGOGCOUUNDBTA-UHFFFAOYSA-N 0 0 241.246 1.876 10 30 BDEERN O=C1CCCN1Cc1ccc(C#CCO)cc1F ZINC000049618734 182732023 /nfs/dbraw/zinc/73/20/23/182732023.db2.gz QYHNYQYHKUGGFO-UHFFFAOYSA-N 0 0 247.269 1.292 10 30 BDEERN OCCC#Cc1cccc(Cn2ccnc2)c1 ZINC000049619026 183042081 /nfs/dbraw/zinc/04/20/81/183042081.db2.gz LENRHUMVBQELIP-UHFFFAOYSA-N 0 0 226.279 1.665 10 30 BDEERN CCCC[C@]1(OCC)OC(=O)[C@@H]2O[C@@H]21 ZINC000038812216 169016117 /nfs/dbraw/zinc/01/61/17/169016117.db2.gz WDSQENYPAVIBJT-WEDXCCLWSA-N 0 0 200.234 1.234 10 30 BDEERN CCCNC(=O)[C@H](C)Nc1ccc(C#N)cc1N ZINC000049194446 169247673 /nfs/dbraw/zinc/24/76/73/169247673.db2.gz HJIIGONRRAOABC-VIFPVBQESA-N 0 0 246.314 1.467 10 30 BDEERN CCCN[C@H](C#N)c1ccc(O)c(O)c1 ZINC000020380637 169283971 /nfs/dbraw/zinc/28/39/71/169283971.db2.gz UCQNRLFPGJDLRL-SECBINFHSA-N 0 0 206.245 1.662 10 30 BDEERN CCCOc1ccc(CC(=O)NCC#N)cc1 ZINC000098125254 169317655 /nfs/dbraw/zinc/31/76/55/169317655.db2.gz GGFRTIQCERIHLU-UHFFFAOYSA-N 0 0 232.283 1.658 10 30 BDEERN CCC[C@@H](C)NC(=O)CN(CCC#N)C(C)C ZINC000042530814 169367652 /nfs/dbraw/zinc/36/76/52/169367652.db2.gz MCNICOMHPYIIQP-GFCCVEGCSA-N 0 0 239.363 1.915 10 30 BDEERN C#C[C@@H](NC)c1ncncc1Br ZINC000306531385 383835721 /nfs/dbraw/zinc/83/57/21/383835721.db2.gz KVNBJZLKMIASNM-SSDOTTSWSA-N 0 0 226.077 1.133 10 30 BDEERN COc1cc(C#N)c(CC#N)cc1[N+](=O)[O-] ZINC000575649841 383991025 /nfs/dbraw/zinc/99/10/25/383991025.db2.gz UYTXQSNBALBGCS-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN NC(=O)CCCC[C@H](S)CCS ZINC000003869862 384031516 /nfs/dbraw/zinc/03/15/16/384031516.db2.gz VLYUGYAKYZETRF-ZETCQYMHSA-N 0 0 207.364 1.650 10 30 endogenous,in-man BDEERN CSCCNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235056766 384180441 /nfs/dbraw/zinc/18/04/41/384180441.db2.gz SBBXDMZDFRMZLP-UHFFFAOYSA-N 0 0 238.272 1.636 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(OC)c1OC ZINC000260266712 384188840 /nfs/dbraw/zinc/18/88/40/384188840.db2.gz ISAAVIDJDWKZKJ-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN CNC(=NN)c1scc(C)c1Cl ZINC000234515723 384196189 /nfs/dbraw/zinc/19/61/89/384196189.db2.gz MWBRLJMCJGKDQB-UHFFFAOYSA-N 0 0 203.698 1.550 10 30 BDEERN CN(C[C@@H]1CCCC[C@H]1O)c1nccc(C#N)n1 ZINC000295030681 384231235 /nfs/dbraw/zinc/23/12/35/384231235.db2.gz NBIHEOLZJMLFGY-CMPLNLGQSA-N 0 0 246.314 1.336 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ccc(C#N)cn1 ZINC000134558399 384356892 /nfs/dbraw/zinc/35/68/92/384356892.db2.gz ZWOWLOWWEODSQY-WCBMZHEXSA-N 0 0 203.245 1.543 10 30 BDEERN N#Cc1cc(NCC[C@@H]2CCCO2)ccn1 ZINC000061811854 384327034 /nfs/dbraw/zinc/32/70/34/384327034.db2.gz YIDBVHWCBUAODS-LBPRGKRZSA-N 0 0 217.272 1.934 10 30 BDEERN N#CCc1cnc(Br)s1 ZINC000095830528 384400440 /nfs/dbraw/zinc/40/04/40/384400440.db2.gz BYQSYJDHZJUGLI-UHFFFAOYSA-N 0 0 203.064 1.972 10 30 BDEERN N#CCCCN1CCN(c2cccs2)C(=O)C1 ZINC000186100926 134405703 /nfs/dbraw/zinc/40/57/03/134405703.db2.gz XIMILOHKZUJYEP-UHFFFAOYSA-N 0 0 249.339 1.700 10 30 BDEERN C#CCN1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)OC ZINC000249730316 384525470 /nfs/dbraw/zinc/52/54/70/384525470.db2.gz SOORRLPIOMYJGL-TUAOUCFPSA-N 0 0 221.300 1.426 10 30 BDEERN F[C@H](C(F)(F)F)C(F)(F)OC[C@H]1CO1 ZINC000080440360 384554950 /nfs/dbraw/zinc/55/49/50/384554950.db2.gz JMOAWAFFKGTPJU-QWWZWVQMSA-N 0 0 224.100 1.895 10 30 BDEERN C[C@@](O)(C=O)c1cccc(Br)c1 ZINC000258318884 384561898 /nfs/dbraw/zinc/56/18/98/384561898.db2.gz SYNIPOWKDWUUDP-SECBINFHSA-N 0 0 229.073 1.856 10 30 BDEERN C#CCSCCNC(=O)N[C@H]1C[C@H]1C ZINC000154107960 384583015 /nfs/dbraw/zinc/58/30/15/384583015.db2.gz FILUUPCRNJHNIF-BDAKNGLRSA-N 0 0 212.318 1.060 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000126765280 384801807 /nfs/dbraw/zinc/80/18/07/384801807.db2.gz LUXSDVYPSYUDDA-IVZWLZJFSA-N 0 0 210.277 1.362 10 30 BDEERN COc1cc(CC#N)cc([N+](=O)[O-])c1F ZINC000575707600 384806218 /nfs/dbraw/zinc/80/62/18/384806218.db2.gz CJBPAXKSFHDAJI-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN COc1cc(CC#N)c(N)c(OC(F)F)c1 ZINC000575716795 384877706 /nfs/dbraw/zinc/87/77/06/384877706.db2.gz JGRGUBFITNWLLU-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN COc1cc(N)c(CC#N)cc1[N+](=O)[O-] ZINC000575716584 384877874 /nfs/dbraw/zinc/87/78/74/384877874.db2.gz HMNOBIGWMDIAEM-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCOc1c(CC#N)cc(N)cc1OC ZINC000575718480 384887445 /nfs/dbraw/zinc/88/74/45/384887445.db2.gz VFOUWXSKGBSNOD-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000245693902 384907256 /nfs/dbraw/zinc/90/72/56/384907256.db2.gz AYMGGSYWIQJQQY-WISYIIOYSA-N 0 0 238.331 1.951 10 30 BDEERN C#C[C@H](NN)c1ccc(F)cc1Br ZINC000158087843 384926317 /nfs/dbraw/zinc/92/63/17/384926317.db2.gz SNGNDYNXZRUZEL-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN C=CC[C@@H](CO)Nc1cc(C)c(C)nn1 ZINC000302814422 385008593 /nfs/dbraw/zinc/00/85/93/385008593.db2.gz KARGYEIQSDAOMF-JTQLQIEISA-N 0 0 207.277 1.442 10 30 BDEERN C[C@@H]1CC[C@H](CO)CN1c1ccc(C#N)cn1 ZINC000119346477 385088187 /nfs/dbraw/zinc/08/81/87/385088187.db2.gz GOAZHMXEUDFRFK-PWSUYJOCSA-N 0 0 231.299 1.550 10 30 BDEERN C=CCN(CCO)c1c(F)cc(C#N)cc1F ZINC000157705884 385257527 /nfs/dbraw/zinc/25/75/27/385257527.db2.gz IKKAQWYXFIHEDE-UHFFFAOYSA-N 0 0 238.237 1.821 10 30 BDEERN Cc1cnn(CCNc2ncccc2C#N)c1 ZINC000105793950 385246723 /nfs/dbraw/zinc/24/67/23/385246723.db2.gz ZZAHXNBQEUFFNZ-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN CS(=O)(=O)O[C@@H]1CCCc2cccnc21 ZINC000169021093 385400835 /nfs/dbraw/zinc/40/08/35/385400835.db2.gz RKEAZRUDVIHPLG-SECBINFHSA-N 0 0 227.285 1.435 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H]2C#N)nc1 ZINC000390821747 385440538 /nfs/dbraw/zinc/44/05/38/385440538.db2.gz ZLDWKBYXQPWHHZ-QWRGUYRKSA-N 0 0 212.256 1.479 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)cc(=O)[nH]1 ZINC000408125987 385557016 /nfs/dbraw/zinc/55/70/16/385557016.db2.gz IGAAOPRBSUGTNK-GXSJLCMTSA-N 0 0 245.282 1.518 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CCSCC1 ZINC000259927193 385604710 /nfs/dbraw/zinc/60/47/10/385604710.db2.gz QTRDWQAAOSJWPB-GHMZBOCLSA-N 0 0 238.356 1.938 10 30 BDEERN N#CC[C@H]1CCN(Cc2cncs2)C1 ZINC000259901284 385591204 /nfs/dbraw/zinc/59/12/04/385591204.db2.gz FTNGQUGWNFLGOH-VIFPVBQESA-N 0 0 207.302 1.879 10 30 BDEERN C[C@@H]1CCCN(C(=O)CN[C@@H]2CCC[C@H]2C#N)C1 ZINC000408198158 385609982 /nfs/dbraw/zinc/60/99/82/385609982.db2.gz LSBRBVHWTNLKPY-FRRDWIJNSA-N 0 0 249.358 1.527 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H](C)[C@H]1CCCO1 ZINC000184369217 385637345 /nfs/dbraw/zinc/63/73/45/385637345.db2.gz CXUFGDVCCNHXSJ-NXEZZACHSA-N 0 0 233.333 1.049 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000222374246 385655154 /nfs/dbraw/zinc/65/51/54/385655154.db2.gz LUXSDVYPSYUDDA-BBBLOLIVSA-N 0 0 210.277 1.362 10 30 BDEERN C=CCC[C@H](O)CN[C@H](C)c1ncc(C)o1 ZINC000309526061 385660715 /nfs/dbraw/zinc/66/07/15/385660715.db2.gz COKAYKOFEMFOGU-MNOVXSKESA-N 0 0 224.304 1.961 10 30 BDEERN COC(=O)Cc1cc(C)c(O)c(C#N)c1 ZINC000260092118 385672301 /nfs/dbraw/zinc/67/23/01/385672301.db2.gz KGCSTPKDGZUHFJ-UHFFFAOYSA-N 0 0 205.213 1.288 10 30 BDEERN C[C@]1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CCCO1 ZINC000094789193 385770148 /nfs/dbraw/zinc/77/01/48/385770148.db2.gz WHNXKBOWESJAOS-CKYFFXLPSA-N 0 0 222.288 1.364 10 30 BDEERN CC(C)[C@H]1CN(c2nccc(C#N)n2)CCO1 ZINC000408459406 385724550 /nfs/dbraw/zinc/72/45/50/385724550.db2.gz XTDTYMFAPYVFNA-LLVKDONJSA-N 0 0 232.287 1.209 10 30 BDEERN COc1cc(C#N)nc(C(F)(F)F)c1 ZINC000260538860 385903146 /nfs/dbraw/zinc/90/31/46/385903146.db2.gz NLQHTSLNNGDFGY-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC(C)[C@@H]1CCCN1c1nccc(C#N)n1 ZINC000231903062 385874117 /nfs/dbraw/zinc/87/41/17/385874117.db2.gz LCHZVALFDWDKIK-NSHDSACASA-N 0 0 216.288 1.973 10 30 BDEERN C[C@H]1SCCN(c2nccc(C#N)n2)[C@@H]1C ZINC000231906132 385876377 /nfs/dbraw/zinc/87/63/77/385876377.db2.gz HROATVJOQWMQST-RKDXNWHRSA-N 0 0 234.328 1.678 10 30 BDEERN N[C@H]1NN[C@@H](S)N1c1cccc2ccccc21 ZINC000261508534 386029073 /nfs/dbraw/zinc/02/90/73/386029073.db2.gz UHKGTWSVLSCQGN-NWDGAFQWSA-N 0 0 246.339 1.210 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)CN1C[C@@H]2CCC[C@H]21 ZINC000408403366 386222265 /nfs/dbraw/zinc/22/22/65/386222265.db2.gz LPNASCBBTZJBOT-SCRDCRAPSA-N 0 0 249.358 1.525 10 30 BDEERN C=C(C)CN1CN(C(C)(C)C)CNC1=S ZINC000015415825 386577016 /nfs/dbraw/zinc/57/70/16/386577016.db2.gz YREJRZZMTWSNGY-UHFFFAOYSA-N 0 0 227.377 1.768 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccoc1 ZINC000061889203 386553021 /nfs/dbraw/zinc/55/30/21/386553021.db2.gz BYHUJZNJHAZRLL-PSASIEDQSA-N 0 0 204.229 1.702 10 30 BDEERN COC(=O)Cc1c(F)ccc(C#N)c1[N+](=O)[O-] ZINC000575344712 386710574 /nfs/dbraw/zinc/71/05/74/386710574.db2.gz UMGRETSMWUZIBK-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])c(C#N)cc1F ZINC000575344669 386708646 /nfs/dbraw/zinc/70/86/46/386708646.db2.gz DDIGSIKCFLDPGX-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)CCC(=O)c1ccc(C#N)c(F)c1 ZINC000575361749 386762842 /nfs/dbraw/zinc/76/28/42/386762842.db2.gz CSMOUJPJANBGRC-UHFFFAOYSA-N 0 0 235.214 1.833 10 30 BDEERN COC(=O)c1cncc(C#N)c1OC(F)(F)F ZINC000575374334 386788398 /nfs/dbraw/zinc/78/83/98/386788398.db2.gz NYEWAZNIKBYMPJ-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1c(C#N)cncc1OC(F)(F)F ZINC000575374253 386788458 /nfs/dbraw/zinc/78/84/58/386788458.db2.gz DVSUPYUJSOEDKK-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1cc(O)c(OC(F)F)cc1C#N ZINC000575385713 386946809 /nfs/dbraw/zinc/94/68/09/386946809.db2.gz GNHHYYXFOVBDJD-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(CC)c1CO ZINC000575386206 386945986 /nfs/dbraw/zinc/94/59/86/386945986.db2.gz ARXTZMIGGAJPTQ-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(CC)c1O ZINC000575386227 386946061 /nfs/dbraw/zinc/94/60/61/386946061.db2.gz FFBGACLGJQYWQA-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCc1cc(C#N)c([N+](=O)[O-])cc1C(=O)OC ZINC000575389060 386952642 /nfs/dbraw/zinc/95/26/42/386952642.db2.gz ULZRZYVKBIKBEX-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1c(C#N)ccc(C(=O)OC)c1[N+](=O)[O-] ZINC000575389027 386952923 /nfs/dbraw/zinc/95/29/23/386952923.db2.gz ROGODLGZFWWFQL-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1cc(CC(=O)OC)c([N+](=O)[O-])cc1C#N ZINC000575388944 386953343 /nfs/dbraw/zinc/95/33/43/386953343.db2.gz MFLGWBJONNTIAO-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1cc(CC(=O)OC)cc(C#N)c1OC ZINC000575388041 386958829 /nfs/dbraw/zinc/95/88/29/386958829.db2.gz ORIMXKKIXQACLC-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1c(F)cc(OC)cc1C#N ZINC000575390536 386960146 /nfs/dbraw/zinc/96/01/46/386960146.db2.gz UXKFUXWOVMJTSF-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])cc(C#N)c1OC ZINC000575393360 386970211 /nfs/dbraw/zinc/97/02/11/386970211.db2.gz BJEJJPWBNCIRBM-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(C)cc1OC ZINC000575393414 386981385 /nfs/dbraw/zinc/98/13/85/386981385.db2.gz GDHVZTVGWDIRMN-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(C)c1C#N ZINC000575393433 386982396 /nfs/dbraw/zinc/98/23/96/386982396.db2.gz IDKFZFMEWSDDRN-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1c(C#N)cc(C)cc1[N+](=O)[O-] ZINC000575394111 386992444 /nfs/dbraw/zinc/99/24/44/386992444.db2.gz BYAHBKOGBCTRMC-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1c(C)c([N+](=O)[O-])ccc1C#N ZINC000575394103 386992805 /nfs/dbraw/zinc/99/28/05/386992805.db2.gz BEJFEJOQKBTKSI-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(C)c1[N+](=O)[O-] ZINC000575395067 386995950 /nfs/dbraw/zinc/99/59/50/386995950.db2.gz XEMBBZQPSFXJEJ-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)c1ccc(C)c([N+](=O)[O-])c1C#N ZINC000575395059 386996600 /nfs/dbraw/zinc/99/66/00/386996600.db2.gz XAPCSYCZVPYMNN-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCc1cc(CC(=O)OC)cc(C#N)c1CO ZINC000575386423 386948684 /nfs/dbraw/zinc/94/86/84/386948684.db2.gz UWGOYQIQGMCWDJ-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(OC)c1OC ZINC000575387564 386948811 /nfs/dbraw/zinc/94/88/11/386948811.db2.gz GDYYMACBJOHZSC-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN CCOC(=O)c1cc(CO)cc(C#N)c1CC ZINC000575386298 386949654 /nfs/dbraw/zinc/94/96/54/386949654.db2.gz OZZQCZSKDYROKH-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)c1c(C#N)cc(CC)cc1CO ZINC000575386441 386949852 /nfs/dbraw/zinc/94/98/52/386949852.db2.gz YLIDILSPMAVEGR-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN COC(=O)c1cc(C(F)F)cc(C#N)c1CO ZINC000575388153 386952008 /nfs/dbraw/zinc/95/20/08/386952008.db2.gz ZQSDTNVBJQMZFX-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN O=C(C#CBr)N[C@@H]1C=CCC1 ZINC000575459779 387037138 /nfs/dbraw/zinc/03/71/38/387037138.db2.gz VNUOWYNKDOYHLA-SSDOTTSWSA-N 0 0 214.062 1.177 10 30 BDEERN CN[C@H](C#N)c1ccncc1Br ZINC000575578942 387045233 /nfs/dbraw/zinc/04/52/33/387045233.db2.gz WSSFOURAKWABKT-MRVPVSSYSA-N 0 0 226.077 1.628 10 30 BDEERN NC(=NO)c1cccc(C(F)(F)F)n1 ZINC000575432086 387056803 /nfs/dbraw/zinc/05/68/03/387056803.db2.gz CTVUZEATPDVMQK-UHFFFAOYSA-N 0 0 205.139 1.195 10 30 BDEERN C#C[C@H](NN)c1ccsc1Br ZINC000575582955 387061118 /nfs/dbraw/zinc/06/11/18/387061118.db2.gz WTLFYDNUBIDURH-LURJTMIESA-N 0 0 231.118 1.648 10 30 BDEERN C#CCOCCOCCOCC(F)(F)F ZINC000575409789 387014484 /nfs/dbraw/zinc/01/44/84/387014484.db2.gz HILROVSZUWJRKP-UHFFFAOYSA-N 0 0 226.194 1.232 10 30 BDEERN C[C@H]1[C@H](C)OC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575456609 387029794 /nfs/dbraw/zinc/02/97/94/387029794.db2.gz JVAFOHVUXMTYNU-HOTUBEGUSA-N 0 0 240.303 1.828 10 30 BDEERN N#CCc1c(CO)ccc(C=O)c1OC(F)F ZINC000575661847 387104976 /nfs/dbraw/zinc/10/49/76/387104976.db2.gz RVEMBCRKHVOSJM-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C=C[C@H](NN)c1ncsc1Br ZINC000575587778 387179242 /nfs/dbraw/zinc/17/92/42/387179242.db2.gz AOYRXJASCOAHJK-BYPYZUCNSA-N 0 0 234.122 1.596 10 30 BDEERN C#C[C@@H](NN)c1ncsc1Br ZINC000575589629 387198362 /nfs/dbraw/zinc/19/83/62/387198362.db2.gz WBSWDZDDRUPZJJ-SCSAIBSYSA-N 0 0 232.106 1.043 10 30 BDEERN COc1c([N+](=O)[O-])ccc(C)c1CC#N ZINC000575675693 387359695 /nfs/dbraw/zinc/35/96/95/387359695.db2.gz WTNXMKULVBZQOR-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN CCOc1cc(OC)cc(OC)c1C#N ZINC000575671507 387334832 /nfs/dbraw/zinc/33/48/32/387334832.db2.gz LOJXTHAPLWZZGK-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)COCC1(C)C ZINC000575496488 387334992 /nfs/dbraw/zinc/33/49/92/387334992.db2.gz MBIMTNMYZWSRAH-GFCCVEGCSA-N 0 0 240.303 1.830 10 30 BDEERN CCOc1cc(N)cc(CC#N)c1[N+](=O)[O-] ZINC000575718035 387423335 /nfs/dbraw/zinc/42/33/35/387423335.db2.gz ODJREXQKZLQUNM-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCOc1ccc(N)c(CC#N)c1OC ZINC000575718435 387424796 /nfs/dbraw/zinc/42/47/96/387424796.db2.gz SYFGPFIFVRKUOW-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1c(N)ccc(N)c1C(F)(F)F ZINC000575720776 387443149 /nfs/dbraw/zinc/44/31/49/387443149.db2.gz AYJOQWAQABISLG-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN N#CCc1cc(N)c(C(F)(F)F)cc1N ZINC000575721452 387445039 /nfs/dbraw/zinc/44/50/39/387445039.db2.gz LSFFLFZBRZKSBG-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN N#CCc1cc(N)cc(N)c1OC(F)F ZINC000575723125 387446490 /nfs/dbraw/zinc/44/64/90/387446490.db2.gz PGIHIBTVZIPHQA-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN CC[C@H](C=O)[C@H]1O[C@H]([C@H]2O[C@@H]2OC)C[C@@H]1C ZINC000584659371 387505888 /nfs/dbraw/zinc/50/58/88/387505888.db2.gz NPPBPRSRBHOFCF-ROUNHJLISA-N 0 0 228.288 1.376 10 30 BDEERN C=C1COc2cc(OC)ccc2C(=O)O1 ZINC000584640895 387507107 /nfs/dbraw/zinc/50/71/07/387507107.db2.gz LCIZCLPFBYBCCG-UHFFFAOYSA-N 0 0 206.197 1.758 10 30 BDEERN C#C[C@H](C)Nc1ccc(Br)nn1 ZINC000575558287 387696547 /nfs/dbraw/zinc/69/65/47/387696547.db2.gz MIFKHKRCNHBBLJ-LURJTMIESA-N 0 0 226.077 1.095 10 30 BDEERN C=C(Cl)CN1CCC[C@@H](n2cncn2)C1 ZINC000171635405 387829561 /nfs/dbraw/zinc/82/95/61/387829561.db2.gz HMUKBNXQDIEANS-SNVBAGLBSA-N 0 0 226.711 1.668 10 30 BDEERN C[C@H](CC#N)N1CC(F)(F)C(F)(F)C1 ZINC000306152401 387839494 /nfs/dbraw/zinc/83/94/94/387839494.db2.gz AAYMWXYXIUCNCE-ZCFIWIBFSA-N 0 0 210.174 1.875 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CCCOC1 ZINC000062235407 387851869 /nfs/dbraw/zinc/85/18/69/387851869.db2.gz GLCPOHUDASUBTJ-AXFHLTTASA-N 0 0 222.288 1.221 10 30 BDEERN CCOc1cc(C#N)c(C=O)c(CC#N)c1 ZINC000575643581 387868676 /nfs/dbraw/zinc/86/86/76/387868676.db2.gz HSGJJYFWICZIER-UHFFFAOYSA-N 0 0 214.224 1.836 10 30 BDEERN CCOC(=O)[C@]1(C(C)C)CCN([C@@H](C)C#N)C1 ZINC000194863562 387896876 /nfs/dbraw/zinc/89/68/76/387896876.db2.gz IDEKSEGLHDDMED-WCQYABFASA-N 0 0 238.331 1.810 10 30 BDEERN N#CCc1c(F)cc([N+](=O)[O-])cc1C#N ZINC000575645972 387877619 /nfs/dbraw/zinc/87/76/19/387877619.db2.gz HPKPTIVUCXEWRJ-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CCOc1cc([N+](=O)[O-])cc(CC#N)c1C#N ZINC000575646247 387878720 /nfs/dbraw/zinc/87/87/20/387878720.db2.gz DCEHFTUTXRPQIK-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN N#CCc1cc(F)c([N+](=O)[O-])c(C#N)c1 ZINC000575646421 387880810 /nfs/dbraw/zinc/88/08/10/387880810.db2.gz JQPZIJVWJUGMAS-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CCOc1cc(CC#N)cc(C#N)c1[N+](=O)[O-] ZINC000575647562 387884003 /nfs/dbraw/zinc/88/40/03/387884003.db2.gz IORJZOHRAWQIMJ-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN CC(C)[C@@](C)(C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000245945861 387995309 /nfs/dbraw/zinc/99/53/09/387995309.db2.gz AATRVBGPEUKVJI-JFGNBEQYSA-N 0 0 224.304 1.608 10 30 BDEERN NC(=NO)c1nccc2ccc(F)cc21 ZINC000521401098 256516887 /nfs/dbraw/zinc/51/68/87/256516887.db2.gz LEWCGMPZGHVIGV-UHFFFAOYSA-N 0 0 205.192 1.468 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)C(C)(C)C ZINC000491750879 388317570 /nfs/dbraw/zinc/31/75/70/388317570.db2.gz VTAZNVKKFPIPOW-DCAQKATOSA-N 0 0 223.316 1.718 10 30 BDEERN C=C(Cl)CNc1nc(F)ncc1Cl ZINC000575519270 388355829 /nfs/dbraw/zinc/35/58/29/388355829.db2.gz GWQARVOGBZMZRA-UHFFFAOYSA-N 0 0 222.050 1.855 10 30 BDEERN CCOC(=O)CN1C[C@H](C)C(=NO)C[C@@H]1C ZINC000254849674 388378577 /nfs/dbraw/zinc/37/85/77/388378577.db2.gz RBDFMWNZVNGHMH-IUCAKERBSA-N 0 0 228.292 1.110 10 30 BDEERN N#Cc1cccc(-n2nnc(-c3ccccn3)n2)c1 ZINC000003962980 388389595 /nfs/dbraw/zinc/38/95/95/388389595.db2.gz OGIBYDWBTRKAOL-UHFFFAOYSA-N 0 0 248.249 1.596 10 30 in-vivo BDEERN CC(C)n1nnnc1COc1ccccc1C#N ZINC000195516787 388476134 /nfs/dbraw/zinc/47/61/34/388476134.db2.gz VGFYJCJEHAHYJX-UHFFFAOYSA-N 0 0 243.270 1.705 10 30 BDEERN C[C@H]1CC(CNc2cc(C#N)cnn2)C[C@H](C)O1 ZINC000596221095 388409610 /nfs/dbraw/zinc/40/96/10/388409610.db2.gz UOYZHOGVCFOBMO-UWVGGRQHSA-N 0 0 246.314 1.386 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000253273676 388589034 /nfs/dbraw/zinc/58/90/34/388589034.db2.gz DVMVAQNAZVTNDA-JMJZKYOTSA-N 0 0 222.288 1.220 10 30 BDEERN CCOC(=O)Cc1cc(CO)cc(F)c1C#N ZINC000575390043 388569963 /nfs/dbraw/zinc/56/99/63/388569963.db2.gz NXENHOUCIWISDQ-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1c(O)cc(C#N)cc1C=O ZINC000575390634 388575812 /nfs/dbraw/zinc/57/58/12/388575812.db2.gz IPRCAFWCTZKJBU-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN Cc1nnc(N2CC[C@H](CCO)C2)c(C#N)c1C ZINC000078366024 388680806 /nfs/dbraw/zinc/68/08/06/388680806.db2.gz ZLDCEWBVDQHTDF-LLVKDONJSA-N 0 0 246.314 1.174 10 30 BDEERN Oc1ccc(C=NNc2n[nH]c(=S)[nH]2)cc1 ZINC000254290789 388630508 /nfs/dbraw/zinc/63/05/08/388630508.db2.gz OFLQLCAZDCCLEI-UHFFFAOYSA-N 0 0 235.272 1.619 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccc(C#N)cn1 ZINC000110287769 388642274 /nfs/dbraw/zinc/64/22/74/388642274.db2.gz KMUDFRBAUUQJOQ-MRVPVSSYSA-N 0 0 219.244 1.174 10 30 BDEERN CO[C@]1(C(=O)Nc2ccc(C#N)cc2)CCOC1 ZINC000276455986 388739165 /nfs/dbraw/zinc/73/91/65/388739165.db2.gz KOENHOSDYGVPLI-CYBMUJFWSA-N 0 0 246.266 1.302 10 30 BDEERN COC[C@@H]1C[C@H](OC)CN1c1ccc(C#N)cn1 ZINC000284667913 388830379 /nfs/dbraw/zinc/83/03/79/388830379.db2.gz YKQPZXNJNJWXEB-RYUDHWBXSA-N 0 0 247.298 1.193 10 30 BDEERN C#C[C@H](O)c1cc(N)cc(Br)c1 ZINC000575479668 388861853 /nfs/dbraw/zinc/86/18/53/388861853.db2.gz POPWYEHPDSVPHM-VIFPVBQESA-N 0 0 226.073 1.698 10 30 BDEERN Cc1cc(-c2ccc(C#N)cc2)nc(N)n1 ZINC000052837945 177683200 /nfs/dbraw/zinc/68/32/00/177683200.db2.gz YBEPOIKAHCEKPN-UHFFFAOYSA-N 0 0 210.240 1.906 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)c([N+](=O)[O-])n1 ZINC000575375613 388885105 /nfs/dbraw/zinc/88/51/05/388885105.db2.gz DXWFWYZSLAAXTA-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CC#CC[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000649182950 388896010 /nfs/dbraw/zinc/89/60/10/388896010.db2.gz IPUKUOUUYJHXNO-TUAOUCFPSA-N 0 0 223.316 1.313 10 30 BDEERN C[C@H]1CN(c2nccnc2C#N)CCS1 ZINC000135471247 132240163 /nfs/dbraw/zinc/24/01/63/132240163.db2.gz CIENLAKUQINGHG-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN C#C[C@@H](C)NC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000186082614 533228841 /nfs/dbraw/zinc/22/88/41/533228841.db2.gz MPEZZVPTXHCUEZ-PWSUYJOCSA-N 0 0 246.314 1.288 10 30 BDEERN C#C[C@@H](C)NC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000185990226 533229703 /nfs/dbraw/zinc/22/97/03/533229703.db2.gz OWDVGUGLIAWJNF-SCZZXKLOSA-N 0 0 220.272 1.970 10 30 BDEERN C=C(C)CN(C)c1nn2c(nccc2=O)s1 ZINC000302047780 533496754 /nfs/dbraw/zinc/49/67/54/533496754.db2.gz NURGANOKINRTFX-UHFFFAOYSA-N 0 0 236.300 1.163 10 30 BDEERN N#Cc1cc(NCC2CC(O)C2)ccn1 ZINC000084448605 322835964 /nfs/dbraw/zinc/83/59/64/322835964.db2.gz VNUKHOYEAHNXQA-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN Cc1cc(N2CCC(=O)[C@@H](C)C2)c(C#N)c(C)n1 ZINC000302488365 132263777 /nfs/dbraw/zinc/26/37/77/132263777.db2.gz YITOTLSAJMXSJJ-VIFPVBQESA-N 0 0 243.310 1.985 10 30 BDEERN N#Cc1ccc(N2C=CCC(C(N)=O)=C2)cc1 ZINC000082292475 132310210 /nfs/dbraw/zinc/31/02/10/132310210.db2.gz IKMOUVVWEPTNJI-UHFFFAOYSA-N 0 0 225.251 1.651 10 30 BDEERN CN(C)/[NH+]=C/c1ccc(N2CCOCC2)cc1 ZINC000003225588 132315400 /nfs/dbraw/zinc/31/54/00/132315400.db2.gz CATHMCNWQJTHEW-SDNWHVSQSA-N 0 0 233.315 1.419 10 30 BDEERN N#Cc1cc(N)cnc1N1CCCC[C@@H]1CCO ZINC000037758807 132345490 /nfs/dbraw/zinc/34/54/90/132345490.db2.gz ISRDRJQERBGJNY-GFCCVEGCSA-N 0 0 246.314 1.277 10 30 BDEERN N#Cc1cc(N)ccc1N1CCSCC1 ZINC000041020244 132348809 /nfs/dbraw/zinc/34/88/09/132348809.db2.gz YEBYAVUYMVGHHA-UHFFFAOYSA-N 0 0 219.313 1.694 10 30 BDEERN N#Cc1ccccc1N1CCCC[C@@H]1C(N)=O ZINC000042406460 132351169 /nfs/dbraw/zinc/35/11/69/132351169.db2.gz AMEKEAHDJWFSFT-GFCCVEGCSA-N 0 0 229.283 1.402 10 30 BDEERN C[C@@H](C#N)N1CCCc2ccc(N)cc21 ZINC000051296854 132359693 /nfs/dbraw/zinc/35/96/93/132359693.db2.gz QLUSWALOIGIPRL-VIFPVBQESA-N 0 0 201.273 1.933 10 30 BDEERN Cc1ccc(C#N)c(N2CCCC[C@@H]2C(N)=O)c1 ZINC000051598139 132361542 /nfs/dbraw/zinc/36/15/42/132361542.db2.gz BZVLCPTZTJRFLL-GFCCVEGCSA-N 0 0 243.310 1.711 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CCC[C@H](C=O)C2)n1 ZINC000054268820 132364115 /nfs/dbraw/zinc/36/41/15/132364115.db2.gz YHEJBFUPNLARSB-LBPRGKRZSA-N 0 0 243.310 1.985 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ncccc1O ZINC000408334242 133471601 /nfs/dbraw/zinc/47/16/01/133471601.db2.gz MSNURJOPEFMWKB-RKDXNWHRSA-N 0 0 231.255 1.209 10 30 BDEERN C=C1CCN(S(=O)(=O)NC2CCCC2)CC1 ZINC000336002459 134047558 /nfs/dbraw/zinc/04/75/58/134047558.db2.gz ZNVDLFULZTWGGV-UHFFFAOYSA-N 0 0 244.360 1.415 10 30 BDEERN CN1CCN(C(=O)C2CCCCCC2)C[C@@H]1C#N ZINC000336058851 134067046 /nfs/dbraw/zinc/06/70/46/134067046.db2.gz PNRBWGOGPXYQOX-ZDUSSCGKSA-N 0 0 249.358 1.623 10 30 BDEERN N#CCCS(=O)(=O)N1C[C@H]2CCCC[C@@H]2C1 ZINC000336394657 134146002 /nfs/dbraw/zinc/14/60/02/134146002.db2.gz IOJOTCAXHJWEBS-GHMZBOCLSA-N 0 0 242.344 1.352 10 30 BDEERN CC#CCNC(=O)[C@H]1Oc2ccccc2[C@H]1C ZINC000121545945 134234667 /nfs/dbraw/zinc/23/46/67/134234667.db2.gz YQORTGVYJYUCOP-MFKMUULPSA-N 0 0 229.279 1.691 10 30 BDEERN C[C@@H](C#N)N1CCC[C@H](c2nnc3n2CCC3)C1 ZINC000181857552 134340237 /nfs/dbraw/zinc/34/02/37/134340237.db2.gz WVCHCURYYFZQGU-QWRGUYRKSA-N 0 0 245.330 1.316 10 30 BDEERN N#Cc1cccc(CSC[C@@H](O)CO)c1F ZINC000223551614 134340706 /nfs/dbraw/zinc/34/07/06/134340706.db2.gz GWZXWLOWJWFWBN-JTQLQIEISA-N 0 0 241.287 1.284 10 30 BDEERN C[C@H](C#N)N1CCCN(c2ccccn2)CC1 ZINC000183776513 134353886 /nfs/dbraw/zinc/35/38/86/134353886.db2.gz KEGVSBBAHJGYHJ-GFCCVEGCSA-N 0 0 230.315 1.506 10 30 BDEERN C=C[C@@H](C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235259190 134397847 /nfs/dbraw/zinc/39/78/47/134397847.db2.gz HKHVHKNTXAXCAU-SSDOTTSWSA-N 0 0 218.216 1.848 10 30 BDEERN C=CCCS(=O)(=O)N[C@H](C)C(C)C ZINC000336651581 134888613 /nfs/dbraw/zinc/88/86/13/134888613.db2.gz JPRXEKRQQFBKDS-SECBINFHSA-N 0 0 205.323 1.526 10 30 BDEERN Cc1nc(C)n(C[C@@H]2CCCN([C@H](C)C#N)C2)n1 ZINC000248459737 135012502 /nfs/dbraw/zinc/01/25/02/135012502.db2.gz NVPMIVAVSQMGGR-ZWNOBZJWSA-N 0 0 247.346 1.519 10 30 BDEERN C[C@H](C#N)N1CCO[C@@H](c2ccco2)C1 ZINC000248456398 135012552 /nfs/dbraw/zinc/01/25/52/135012552.db2.gz LOYVYRLVBZMPCM-MWLCHTKSSA-N 0 0 206.245 1.565 10 30 BDEERN CCO[C@@H]1C[C@@H](O)C12CCN([C@H](C)C#N)CC2 ZINC000248479679 135013754 /nfs/dbraw/zinc/01/37/54/135013754.db2.gz ZZJNOGTVVCXQIK-IJLUTSLNSA-N 0 0 238.331 1.150 10 30 BDEERN N#Cc1cccnc1N1CC[N@@H+]2CCC[C@H]2C1 ZINC000248895784 135026044 /nfs/dbraw/zinc/02/60/44/135026044.db2.gz JEUXRMUSEZIGPR-LBPRGKRZSA-N 0 0 228.299 1.238 10 30 BDEERN C[C@H](C#N)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000251024644 135062265 /nfs/dbraw/zinc/06/22/65/135062265.db2.gz GDDQZUIKCUXMHE-GRYCIOLGSA-N 0 0 208.305 1.525 10 30 BDEERN CS(=O)(=O)OC[C@@H]1CCCCC1(F)F ZINC000238850692 135078649 /nfs/dbraw/zinc/07/86/49/135078649.db2.gz CPGQPMOLCRCDSX-ZETCQYMHSA-N 0 0 228.260 1.788 10 30 BDEERN N#Cc1c(F)cccc1N1CC[C@@H](CCO)C1 ZINC000078366045 135119276 /nfs/dbraw/zinc/11/92/76/135119276.db2.gz GZJGTKRDQVCGDJ-JTQLQIEISA-N 0 0 234.274 1.906 10 30 BDEERN C#C[C@]1(O)C[C@H](C)[N@+](C)([O-])[C@@H]2CCCC[C@@H]21 ZINC000255988828 135130771 /nfs/dbraw/zinc/13/07/71/135130771.db2.gz MWFCMXJZHKNTGD-HPCHECBXSA-N 0 0 223.316 1.646 10 30 BDEERN Cc1cnc(C(=O)N[C@H]2CCC[C@H]2C#N)o1 ZINC000260099364 135146919 /nfs/dbraw/zinc/14/69/19/135146919.db2.gz YNQVFJSRSHADQR-IUCAKERBSA-N 0 0 219.244 1.405 10 30 BDEERN Cc1csc(C(=O)N2CCN(C)[C@@H](C#N)C2)c1 ZINC000294877743 135187618 /nfs/dbraw/zinc/18/76/18/135187618.db2.gz BRJNOIIJBQVGDR-JTQLQIEISA-N 0 0 249.339 1.336 10 30 BDEERN N#Cc1cnc(C=O)cc1OC(F)(F)F ZINC000238527233 397935660 /nfs/dbraw/zinc/93/56/60/397935660.db2.gz HGKKVLKUHKSRCS-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN CC(C)Oc1c(C#C[Si](C)(C)C)c(=O)c1=O ZINC000195948354 397937838 /nfs/dbraw/zinc/93/78/38/397937838.db2.gz WXPRHAQZPRPHKC-UHFFFAOYSA-N 0 0 236.343 1.299 10 30 BDEERN COc1cc([N+](=O)[O-])c(CC#N)cc1C#N ZINC000575645374 398044505 /nfs/dbraw/zinc/04/45/05/398044505.db2.gz FHNSRFHJVYGDFX-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN C/C=C/C=C\[C@H](O)C#CC#CC#Cc1cc[nH]n1 ZINC000584623202 398079124 /nfs/dbraw/zinc/07/91/24/398079124.db2.gz RNFWMKMZDPSQGB-YKYZPBTDSA-N 0 0 236.274 1.261 10 30 BDEERN C#CCNCc1cc(Br)co1 ZINC000307415000 398109271 /nfs/dbraw/zinc/10/92/71/398109271.db2.gz UMLDZFLOFBFLCF-UHFFFAOYSA-N 0 0 214.062 1.765 10 30 BDEERN CC(C)NC(=O)CCOc1ccc(C#N)cc1 ZINC000054048451 167044141 /nfs/dbraw/zinc/04/41/41/167044141.db2.gz PYGQFUXKOOVDRT-UHFFFAOYSA-N 0 0 232.283 1.852 10 30 BDEERN CC(C)NC(=O)CN(C)[C@@H]1CCCC[C@@H]1C#N ZINC000042607490 167048458 /nfs/dbraw/zinc/04/84/58/167048458.db2.gz IPNHKPDMGNSDCH-VXGBXAGGSA-N 0 0 237.347 1.525 10 30 BDEERN C=CCNC(=O)[C@@H](CO)c1ccccc1 ZINC000238700412 487596399 /nfs/dbraw/zinc/59/63/99/487596399.db2.gz HXPOIYSZTGVGKU-NSHDSACASA-N 0 0 205.257 1.065 10 30 BDEERN C#CCCC(=O)Nc1ccccc1C(=O)OC ZINC000075421261 166117502 /nfs/dbraw/zinc/11/75/02/166117502.db2.gz YERGQENFHAYSBA-UHFFFAOYSA-N 0 0 231.251 1.825 10 30 BDEERN C#CCCN1C(=O)C(=O)c2ccc(F)cc21 ZINC000019967070 166136547 /nfs/dbraw/zinc/13/65/47/166136547.db2.gz RKNLWUZEXJGOFS-UHFFFAOYSA-N 0 0 217.199 1.378 10 30 BDEERN C#CCN[C@@H](C#N)c1cccc(OC)c1 ZINC000051962877 166190815 /nfs/dbraw/zinc/19/08/15/166190815.db2.gz CLZDKZQVJINWMC-LBPRGKRZSA-N 0 0 200.241 1.483 10 30 BDEERN C#CCN[C@](C)(CCc1ccccc1)C(=O)OC ZINC000051964331 166192644 /nfs/dbraw/zinc/19/26/44/166192644.db2.gz AKZHNARXLGHNAF-OAHLLOKOSA-N 0 0 245.322 1.774 10 30 BDEERN C#C[C@@H]1OCC[C@H]1NC(=O)OC(C)(C)C ZINC000039093596 166214050 /nfs/dbraw/zinc/21/40/50/166214050.db2.gz ZZYCHWANMWNDOH-BDAKNGLRSA-N 0 0 211.261 1.302 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)NCC)c1 ZINC000020420079 166223500 /nfs/dbraw/zinc/22/35/00/166223500.db2.gz IMXIAJUGEFFNTM-JTQLQIEISA-N 0 0 216.284 1.604 10 30 BDEERN C=CC[N@@H+](CC(=O)[O-])Cc1ccc2c(c1)OCO2 ZINC000032104290 166326443 /nfs/dbraw/zinc/32/64/43/166326443.db2.gz VOHJJTKCMXHXBN-UHFFFAOYSA-N 0 0 249.266 1.488 10 30 BDEERN C=CCNC(=O)CNc1ccc(C)cc1 ZINC000032010293 166369596 /nfs/dbraw/zinc/36/95/96/166369596.db2.gz WYKGQDFZIXCEGG-UHFFFAOYSA-N 0 0 204.273 1.709 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1ccccc1F ZINC000020313682 166385072 /nfs/dbraw/zinc/38/50/72/166385072.db2.gz ZTKDDIQWNFACFC-SECBINFHSA-N 0 0 222.263 1.928 10 30 BDEERN C=CCNC(=O)[C@@H](Cc1ccccc1)NC(C)=O ZINC000040465457 166385154 /nfs/dbraw/zinc/38/51/54/166385154.db2.gz UUMZOBKPJHEREC-CYBMUJFWSA-N 0 0 246.310 1.036 10 30 BDEERN C=CCNC(=O)[C@@H]1CNc2ccccc2O1 ZINC000019478359 166386922 /nfs/dbraw/zinc/38/69/22/166386922.db2.gz DEIJIEBZENHCFC-NSHDSACASA-N 0 0 218.256 1.162 10 30 BDEERN C=CCNC(=O)c1cc(N)ccc1OC ZINC000040308687 166391355 /nfs/dbraw/zinc/39/13/55/166391355.db2.gz KUVWVOXEYYWRKJ-UHFFFAOYSA-N 0 0 206.245 1.193 10 30 BDEERN C=CCNC(=O)c1cc([N+](=O)[O-])oc1C ZINC000026505084 166391901 /nfs/dbraw/zinc/39/19/01/166391901.db2.gz VZVGXQGWKLBCGE-UHFFFAOYSA-N 0 0 210.189 1.412 10 30 BDEERN C=CCNC(=O)c1ccc(N[C@@H]2CCOC2)cc1 ZINC000104063474 166393272 /nfs/dbraw/zinc/39/32/72/166393272.db2.gz NRXFFSZRWDRJLV-CYBMUJFWSA-N 0 0 246.310 1.803 10 30 BDEERN C=CCNC(=O)c1ccc2c(c1)nnn2CC ZINC000015508698 166393838 /nfs/dbraw/zinc/39/38/38/166393838.db2.gz AXSQNNGXGWJINV-UHFFFAOYSA-N 0 0 230.271 1.367 10 30 BDEERN C=CCS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000060237475 166427479 /nfs/dbraw/zinc/42/74/79/166427479.db2.gz XKOVAYKKGQVTQS-UHFFFAOYSA-N 0 0 239.296 1.605 10 30 BDEERN CC(C)CCNC(=O)c1cncc(C#CCO)c1 ZINC000049628283 166857793 /nfs/dbraw/zinc/85/77/93/166857793.db2.gz CKERVQJUGDDNHW-UHFFFAOYSA-N 0 0 246.310 1.201 10 30 BDEERN CC(C)NC(=S)N/N=C1\C[C@@H]2CC=C[C@@H]12 ZINC000004979638 167092062 /nfs/dbraw/zinc/09/20/62/167092062.db2.gz BMVHKVHNVGCXRH-HDHFVGCISA-N 0 0 223.345 1.811 10 30 BDEERN CC(C)Nc1ncc([N+](=O)[O-])cc1C#N ZINC000048935125 167149378 /nfs/dbraw/zinc/14/93/78/167149378.db2.gz XVRQNMGGRPNNJQ-UHFFFAOYSA-N 0 0 206.205 1.682 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N1CCCSCC1 ZINC000044824339 167340396 /nfs/dbraw/zinc/34/03/96/167340396.db2.gz PIUIFPXBVBVPRI-SNVBAGLBSA-N 0 0 226.345 1.748 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N[C@H]1CCCC[C@@H]1O ZINC000052010155 167340593 /nfs/dbraw/zinc/34/05/93/167340593.db2.gz RLCJVPKBRIBNMJ-VWYCJHECSA-N 0 0 224.304 1.202 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)NC1CCC(O)CC1 ZINC000044809004 167340961 /nfs/dbraw/zinc/34/09/61/167340961.db2.gz FCTQMXRUMNGVQW-VQXHTEKXSA-N 0 0 224.304 1.202 10 30 BDEERN CC(C)[C@@H](C)N(C)c1ncccc1/C(N)=N/O ZINC000036787411 167370723 /nfs/dbraw/zinc/37/07/23/167370723.db2.gz XKWKWTBJGUKLNL-SECBINFHSA-N 0 0 236.319 1.657 10 30 BDEERN CC(C)[C@@H](C)N(C)c1ccc(/C(N)=N/O)cn1 ZINC000036787413 167371620 /nfs/dbraw/zinc/37/16/20/167371620.db2.gz MPVOPKHIYGPBHE-SECBINFHSA-N 0 0 236.319 1.657 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(CC)c(CO)c1 ZINC000575386406 411264898 /nfs/dbraw/zinc/26/48/98/411264898.db2.gz RWJRUQMRZAIFDF-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN Cc1nc(O)c([N+](=O)[O-])n1-c1ccccc1 ZINC000002482843 168132984 /nfs/dbraw/zinc/13/29/84/168132984.db2.gz CKTSKRUQPINUNT-SNVBAGLBSA-N 0 0 219.200 1.054 10 30 BDEERN C[C@@H](C(=O)NCC1CCC(C)CC1)/C(N)=N/O ZINC000063151354 168155373 /nfs/dbraw/zinc/15/53/73/168155373.db2.gz DOPZXXDZNNXASD-HWOCKDDLSA-N 0 0 241.335 1.311 10 30 BDEERN CCC(C#N)(CC)NC(=O)[C@H]1CCOC1 ZINC000048626631 168260804 /nfs/dbraw/zinc/26/08/04/168260804.db2.gz AJQLARGAVRXSTJ-VIFPVBQESA-N 0 0 210.277 1.221 10 30 BDEERN CCNC(=O)CN(C)[C@H]1CCCCC[C@@H]1C#N ZINC000049726694 170055809 /nfs/dbraw/zinc/05/58/09/170055809.db2.gz UNHSXUNVXVDFMD-NEPJUHHUSA-N 0 0 237.347 1.527 10 30 BDEERN CCNC(=O)CN(C)[C@@H]1CCCCC[C@@H]1C#N ZINC000049726692 170055833 /nfs/dbraw/zinc/05/58/33/170055833.db2.gz UNHSXUNVXVDFMD-VXGBXAGGSA-N 0 0 237.347 1.527 10 30 BDEERN CCNC(=O)CNc1cc(C)ccc1C#N ZINC000051579059 170066438 /nfs/dbraw/zinc/06/64/38/170066438.db2.gz GUKBMKOKFRESLL-UHFFFAOYSA-N 0 0 217.272 1.415 10 30 BDEERN CCNC(=S)N/N=C(\C)c1cccs1 ZINC000006497290 170105029 /nfs/dbraw/zinc/10/50/29/170105029.db2.gz RYUKODIPOWARGY-YRNVUSSQSA-N 0 0 227.358 1.956 10 30 BDEERN CCN[C@@H](C#N)CN1Cc2ccccc2C1 ZINC000050912126 170137774 /nfs/dbraw/zinc/13/77/74/170137774.db2.gz MYSVIHPGKWALBN-ZDUSSCGKSA-N 0 0 215.300 1.504 10 30 BDEERN CCOC(=O)C#Cc1ccc(Cl)nc1 ZINC000096929980 170183591 /nfs/dbraw/zinc/18/35/91/170183591.db2.gz LLBTWDNOWAHGIQ-UHFFFAOYSA-N 0 0 209.632 1.650 10 30 BDEERN CCOC(=O)C(CC)(CCC#N)C(=O)OCC ZINC000005307676 170188042 /nfs/dbraw/zinc/18/80/42/170188042.db2.gz GSWKMAHBAVRRAK-UHFFFAOYSA-N 0 0 241.287 1.813 10 30 BDEERN CCOC(=O)Nc1cc(C#CCO)ccc1OC ZINC000049589957 170243075 /nfs/dbraw/zinc/24/30/75/170243075.db2.gz RBSQDIDTGHMCSA-UHFFFAOYSA-N 0 0 249.266 1.607 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1ccccc1C#N ZINC000075623482 170244339 /nfs/dbraw/zinc/24/43/39/170244339.db2.gz RZCYXJJZVNFIHF-NSHDSACASA-N 0 0 214.224 1.729 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1ccc(C)cn1 ZINC000091369073 170244730 /nfs/dbraw/zinc/24/47/30/170244730.db2.gz CENQRIFSACLYNK-VIFPVBQESA-N 0 0 204.229 1.560 10 30 BDEERN CCOC(=O)[C@@H]1C(=O)O[C@](C)(CC)[C@H]1C#N ZINC000005164752 170256914 /nfs/dbraw/zinc/25/69/14/170256914.db2.gz VKSAXPHYTIKLDK-VAOFZXAKSA-N 0 0 225.244 1.031 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCO[C@@](C)(CC)C2 ZINC000000295438 170260417 /nfs/dbraw/zinc/26/04/17/170260417.db2.gz AIUHSRWMLZCVNZ-DLOVCJGASA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@@]1(CCc2ccccc2)CO1 ZINC000040617375 170263070 /nfs/dbraw/zinc/26/30/70/170263070.db2.gz FMBQPYLGRUOWBQ-CYBMUJFWSA-N 0 0 220.268 1.951 10 30 BDEERN CCOC(=O)[C@H](C#N)c1ccc(OC)cc1 ZINC000038952725 170263938 /nfs/dbraw/zinc/26/39/38/170263938.db2.gz DHRZNYVSWZTZMD-LLVKDONJSA-N 0 0 219.240 1.865 10 30 BDEERN CCOC1=NC(C#N)(C#N)CC=C1CC ZINC000039099229 170320758 /nfs/dbraw/zinc/32/07/58/170320758.db2.gz IJEAUXATNGOUBX-UHFFFAOYSA-N 0 0 203.245 1.947 10 30 BDEERN CCOc1ccc([C@@H](C#N)NCCO)cc1 ZINC000020175057 170557604 /nfs/dbraw/zinc/55/76/04/170557604.db2.gz YFRFSVBLBSCZFO-GFCCVEGCSA-N 0 0 220.272 1.232 10 30 BDEERN CC[C@@H](C)N(C)c1c(C#N)c(C)nn1C ZINC000104325536 170725929 /nfs/dbraw/zinc/72/59/29/170725929.db2.gz NUYOIYJCKVARTK-MRVPVSSYSA-N 0 0 206.293 1.835 10 30 BDEERN CC[C@@H]1COCCN1C(=O)[C@H](C#N)C(C)C ZINC000044823486 171104692 /nfs/dbraw/zinc/10/46/92/171104692.db2.gz APCWLUDQRVZVKV-GHMZBOCLSA-N 0 0 224.304 1.420 10 30 BDEERN CC[C@@](Cl)(C(=O)N1CCCC1)[N+](=O)[O-] ZINC000034593057 171192949 /nfs/dbraw/zinc/19/29/49/171192949.db2.gz AHIAZOCGSRWDGE-QMMMGPOBSA-N 0 0 220.656 1.231 10 30 BDEERN CC[C@H](C#N)N(CCCOC)CCOC ZINC000043556693 171219261 /nfs/dbraw/zinc/21/92/61/171219261.db2.gz DDHNDWSVZZSTLL-LLVKDONJSA-N 0 0 214.309 1.273 10 30 BDEERN CC[C@H](C#N)[S@](=O)c1c(F)cc(N)cc1F ZINC000043554208 171220631 /nfs/dbraw/zinc/22/06/31/171220631.db2.gz MGALETSYUZFYJZ-VGDKGRGNSA-N 0 0 244.266 1.957 10 30 BDEERN CC[C@H](C)C(=O)NCc1cccc(C#CCO)c1 ZINC000049588190 171251696 /nfs/dbraw/zinc/25/16/96/171251696.db2.gz AXJKGANNDBDWIR-LBPRGKRZSA-N 0 0 245.322 1.693 10 30 BDEERN CC[C@H](C)N(CCOC)c1nccnc1C#N ZINC000054379387 171315356 /nfs/dbraw/zinc/31/53/56/171315356.db2.gz ILJGWVALRPUKDK-JTQLQIEISA-N 0 0 234.303 1.600 10 30 BDEERN CC1CC(C(=O)Nc2n[nH]cc2C#N)C1 ZINC000601638465 412334335 /nfs/dbraw/zinc/33/43/35/412334335.db2.gz IGJKFDZVDNGCQJ-UHFFFAOYSA-N 0 0 204.233 1.266 10 30 BDEERN CC[C@](C)(CCO)Nc1ncccc1C#N ZINC000230216440 171691654 /nfs/dbraw/zinc/69/16/54/171691654.db2.gz DBRZXEIPMVMSGB-GFCCVEGCSA-N 0 0 219.288 1.916 10 30 BDEERN CCc1ccccc1OC[C@@H](C#N)NC ZINC000019666185 171891659 /nfs/dbraw/zinc/89/16/59/171891659.db2.gz TZSKTVCYFFKMGB-LLVKDONJSA-N 0 0 204.273 1.739 10 30 BDEERN CCc1nccn1Cc1cccc(C#CCO)c1 ZINC000049619719 172026949 /nfs/dbraw/zinc/02/69/49/172026949.db2.gz XHSGOHPEGJMJFO-UHFFFAOYSA-N 0 0 240.306 1.838 10 30 BDEERN CCc1nn(CC#N)c2cc(N)ccc12 ZINC000089197522 172044689 /nfs/dbraw/zinc/04/46/89/172044689.db2.gz PSWQJSQOKWHYDU-UHFFFAOYSA-N 0 0 200.245 1.704 10 30 BDEERN CCn1c(C)nc2cc(C#N)c(N)cc21 ZINC000095924259 172137942 /nfs/dbraw/zinc/13/79/42/172137942.db2.gz NLMMGHBYPLATOB-UHFFFAOYSA-N 0 0 200.245 1.819 10 30 BDEERN CCn1cc(N)cc1C(=O)N(C)[C@@H](C)CC#N ZINC000063084882 172178098 /nfs/dbraw/zinc/17/80/98/172178098.db2.gz BHPASMLPTHPHEK-VIFPVBQESA-N 0 0 234.303 1.464 10 30 BDEERN CCn1cc(N)cc1C(=O)N(C)[C@H](C)CC#N ZINC000063084883 172178731 /nfs/dbraw/zinc/17/87/31/172178731.db2.gz BHPASMLPTHPHEK-SECBINFHSA-N 0 0 234.303 1.464 10 30 BDEERN CN(C)C(=O)CCN(CCC#N)c1ccccc1 ZINC000037897967 172358493 /nfs/dbraw/zinc/35/84/93/172358493.db2.gz HIRPXVAARWXPMK-UHFFFAOYSA-N 0 0 245.326 1.885 10 30 BDEERN CN(C)C(=O)CCN[C@H](CC#N)c1ccccc1 ZINC000055018688 172360168 /nfs/dbraw/zinc/36/01/68/172360168.db2.gz NPZYILNCJUBWKG-CYBMUJFWSA-N 0 0 245.326 1.709 10 30 BDEERN CN(C)C(=O)CN(C)c1ccccc1C#N ZINC000037249580 172363768 /nfs/dbraw/zinc/36/37/68/172363768.db2.gz AFJVMXOPLZRFDE-UHFFFAOYSA-N 0 0 217.272 1.083 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1c1cc(C#N)ccn1 ZINC000283661597 172386143 /nfs/dbraw/zinc/38/61/43/172386143.db2.gz WAJSOMSRAJFDMV-LLVKDONJSA-N 0 0 244.298 1.010 10 30 BDEERN CN(C)c1nn(-c2ccccc2)c(N)c1C#N ZINC000169607099 172587208 /nfs/dbraw/zinc/58/72/08/172587208.db2.gz PLXHLVMUCNHIMI-UHFFFAOYSA-N 0 0 227.271 1.392 10 30 BDEERN CN(CC1CC(O)C1)c1cccc(C#N)n1 ZINC000084452625 172645503 /nfs/dbraw/zinc/64/55/03/172645503.db2.gz MCIIEOOFBVNKPM-UHFFFAOYSA-N 0 0 217.272 1.160 10 30 BDEERN CN1CCCN(c2cccc(F)c2C#N)CC1=O ZINC000228027660 173019533 /nfs/dbraw/zinc/01/95/33/173019533.db2.gz ACVBPJMKFAEHSV-UHFFFAOYSA-N 0 0 247.273 1.366 10 30 BDEERN CN1CC[C@@](C#N)(Nc2cccc(F)c2)C1 ZINC000061990888 173136498 /nfs/dbraw/zinc/13/64/98/173136498.db2.gz ZMVIAKHWKSDRLF-LBPRGKRZSA-N 0 0 219.263 1.835 10 30 BDEERN CN1CC[C@H](Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000071183530 173154308 /nfs/dbraw/zinc/15/43/08/173154308.db2.gz ZSHXHPPFROBUSK-NSHDSACASA-N 0 0 249.701 1.854 10 30 BDEERN CNC(=O)O/N=C/[C@@]1(C)SC[C@@H](C)S1 ZINC000031879438 173293327 /nfs/dbraw/zinc/29/33/27/173293327.db2.gz GHFMMRFMDHDOBP-YTMPCORTSA-N 0 0 234.346 1.913 10 30 BDEERN CNC(=O)[C@@H](C)Nc1cc(C)ccc1C#N ZINC000051579762 173295764 /nfs/dbraw/zinc/29/57/64/173295764.db2.gz OXJJSHFGQLAMHN-SECBINFHSA-N 0 0 217.272 1.413 10 30 BDEERN CNC(=O)[C@@H]1CCCN1[C@@H]1CCCC[C@@H]1C#N ZINC000042393772 173298911 /nfs/dbraw/zinc/29/89/11/173298911.db2.gz ZXHOELXRENRVMG-UTUOFQBUSA-N 0 0 235.331 1.279 10 30 BDEERN CNC(=O)c1cc(C#N)cc(OC2CC2)c1 ZINC000095720723 173309640 /nfs/dbraw/zinc/30/96/40/173309640.db2.gz FKOVMDXBYUOSBC-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN COC(=O)C1=CC(=O)[C@@](C)(c2ccccc2)O1 ZINC000040467011 173517770 /nfs/dbraw/zinc/51/77/70/173517770.db2.gz PJVUDBOJRVKLHZ-CYBMUJFWSA-N 0 0 232.235 1.558 10 30 BDEERN COC(=O)c1c(C#N)c(N)nc2ccccc21 ZINC000026506508 173841090 /nfs/dbraw/zinc/84/10/90/173841090.db2.gz SISJZZHWPPIYPW-UHFFFAOYSA-N 0 0 227.223 1.475 10 30 BDEERN COC(C)(C)C[C@@](C)(C#N)NC[C@H]1CCCO1 ZINC000037939824 173946876 /nfs/dbraw/zinc/94/68/76/173946876.db2.gz RJIVTXORBSPKBZ-YPMHNXCESA-N 0 0 240.347 1.852 10 30 BDEERN COCCCN[C@H](C#N)c1ccccn1 ZINC000019985435 174250642 /nfs/dbraw/zinc/25/06/42/174250642.db2.gz XCVQLCOPZRUOCZ-LLVKDONJSA-N 0 0 205.261 1.272 10 30 BDEERN COCCN[C@@H](C#N)c1ccc(N(C)C)cc1 ZINC000020174614 174337457 /nfs/dbraw/zinc/33/74/57/174337457.db2.gz OTTOTBAMLWJODU-ZDUSSCGKSA-N 0 0 233.315 1.553 10 30 BDEERN CO[C@H]1C[C@H](CO)N(c2ccc(C#N)cc2)C1 ZINC000310172825 174905828 /nfs/dbraw/zinc/90/58/28/174905828.db2.gz UKBSFOIDDAOISU-OLZOCXBDSA-N 0 0 232.283 1.144 10 30 BDEERN COc1cc(C#N)ccc1OCCC=O ZINC000062544632 174943921 /nfs/dbraw/zinc/94/39/21/174943921.db2.gz SRDJJBDLHZNBFW-UHFFFAOYSA-N 0 0 205.213 1.535 10 30 BDEERN COc1cc(OC[C@@H]2CO2)cc(OC)c1OC ZINC000038171470 175012171 /nfs/dbraw/zinc/01/21/71/175012171.db2.gz DMPSZPVEKHHIBR-SECBINFHSA-N 0 0 240.255 1.490 10 30 BDEERN COc1ccc(-c2nc(CC#N)no2)cc1 ZINC000071519214 175038699 /nfs/dbraw/zinc/03/86/99/175038699.db2.gz SSLLLFJGLMTJSD-UHFFFAOYSA-N 0 0 215.212 1.811 10 30 BDEERN COc1ccc(-c2nc(C#N)c(N)o2)cc1OC ZINC000077398062 175039021 /nfs/dbraw/zinc/03/90/21/175039021.db2.gz OHBCAAAFABOFSH-UHFFFAOYSA-N 0 0 245.238 1.813 10 30 BDEERN COc1ccc(C#CCO)cc1N1CCCC1=O ZINC000049591030 175050851 /nfs/dbraw/zinc/05/08/51/175050851.db2.gz HDDVYNBSTHECPV-UHFFFAOYSA-N 0 0 245.278 1.166 10 30 BDEERN COc1ccc(C(=O)N2CCC(=NO)CC2)cc1 ZINC000019472670 175055732 /nfs/dbraw/zinc/05/57/32/175055732.db2.gz GQMBDZQFNDWXBF-UHFFFAOYSA-N 0 0 248.282 1.761 10 30 BDEERN COc1ccc(CCN[C@@H](C)C#N)cc1OC ZINC000020177565 175091946 /nfs/dbraw/zinc/09/19/46/175091946.db2.gz IHVCEPDHWSBYGJ-JTQLQIEISA-N 0 0 234.299 1.748 10 30 BDEERN COc1ccc(SCC/C(N)=N/O)cc1 ZINC000019847835 175174929 /nfs/dbraw/zinc/17/49/29/175174929.db2.gz DBJOBYLAXYQVBJ-UHFFFAOYSA-N 0 0 226.301 1.924 10 30 BDEERN COc1ccc2c(c1)n(CC#N)ccc2=O ZINC000053994654 175203638 /nfs/dbraw/zinc/20/36/38/175203638.db2.gz NDCADFDCZSDSBF-UHFFFAOYSA-N 0 0 214.224 1.534 10 30 BDEERN COc1cccc(NCC(=O)NCCC#N)c1 ZINC000020055787 175278600 /nfs/dbraw/zinc/27/86/00/175278600.db2.gz VVQGWFHFUSAWCM-UHFFFAOYSA-N 0 0 233.271 1.137 10 30 BDEERN COc1cccc(OC)c1-c1noc(CC#N)n1 ZINC000073641251 175280844 /nfs/dbraw/zinc/28/08/44/175280844.db2.gz UEGQEENHOKGSCA-UHFFFAOYSA-N 0 0 245.238 1.820 10 30 BDEERN COc1ccccc1N1C[C@@H](C#N)CC1=O ZINC000011894310 175335940 /nfs/dbraw/zinc/33/59/40/175335940.db2.gz TXSOHCQSMNNOTE-SECBINFHSA-N 0 0 216.240 1.572 10 30 BDEERN COc1ccccc1N[C@@]1(C#N)CCN(C)C1 ZINC000061990917 175338613 /nfs/dbraw/zinc/33/86/13/175338613.db2.gz HIAPZGLQDRKLRQ-CYBMUJFWSA-N 0 0 231.299 1.705 10 30 BDEERN COc1ccccc1OCC/C(N)=N/O ZINC000019442108 175340833 /nfs/dbraw/zinc/34/08/33/175340833.db2.gz KZORBKUQLROAHZ-UHFFFAOYSA-N 0 0 210.233 1.211 10 30 BDEERN COc1nc(N(CCC#N)C(C)C)ccc1N ZINC000042528826 175393029 /nfs/dbraw/zinc/39/30/29/175393029.db2.gz DCENXHDBNHPAOT-UHFFFAOYSA-N 0 0 234.303 1.801 10 30 BDEERN COc1ncc(C2=CC(=O)CCC2)cn1 ZINC000075864872 175398110 /nfs/dbraw/zinc/39/81/10/175398110.db2.gz BAXSTKDYNNEWNN-UHFFFAOYSA-N 0 0 204.229 1.622 10 30 BDEERN C[C@@H](C#N)CN(C)c1ccc(C#N)cc1N ZINC000042455225 175596458 /nfs/dbraw/zinc/59/64/58/175596458.db2.gz QCKJSOGJFXOKGW-VIFPVBQESA-N 0 0 214.272 1.736 10 30 BDEERN C[C@@H](CC#N)NC(=O)c1ccc2c[nH]nc2c1 ZINC000061670761 175638866 /nfs/dbraw/zinc/63/88/66/175638866.db2.gz YJZBABWHYCFZPG-QMMMGPOBSA-N 0 0 228.255 1.595 10 30 BDEERN C[C@@H](NC(=O)C/C(N)=N/O)c1cccc(F)c1 ZINC000049533195 175826012 /nfs/dbraw/zinc/82/60/12/175826012.db2.gz PNAUGIYRXMUTLL-SSDOTTSWSA-N 0 0 239.250 1.139 10 30 BDEERN C[C@@H]1CCC[C@@H](N(C)S(=O)(=O)CC#N)C1 ZINC000044509878 176121376 /nfs/dbraw/zinc/12/13/76/176121376.db2.gz AFYSKVIZIQFLEE-NXEZZACHSA-N 0 0 230.333 1.350 10 30 BDEERN C[C@@H]1CCN(c2ccc(N)cc2C#N)C1 ZINC000041021236 176181639 /nfs/dbraw/zinc/18/16/39/176181639.db2.gz WHPXXBIUCDXZJX-SECBINFHSA-N 0 0 201.273 1.987 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N(C)c1ccc(C#N)cc1 ZINC000123740406 176190564 /nfs/dbraw/zinc/19/05/64/176190564.db2.gz KNGGNRBEBBODGB-MFKMUULPSA-N 0 0 244.294 1.946 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)C[C@H]1C ZINC000231903407 176321079 /nfs/dbraw/zinc/32/10/79/176321079.db2.gz HQPSIGQQERNQCI-RKDXNWHRSA-N 0 0 202.261 1.440 10 30 BDEERN C[C@@H]1C[C@@H]1CN(C)c1ccccc1/C(N)=N/O ZINC000104415210 176391357 /nfs/dbraw/zinc/39/13/57/176391357.db2.gz PNSRKOSLWTVNFU-NXEZZACHSA-N 0 0 233.315 1.873 10 30 BDEERN C[C@@](N)(C#N)CCn1cc(Br)cn1 ZINC000045207049 176510265 /nfs/dbraw/zinc/51/02/65/176510265.db2.gz UFKVNULKUSHWEE-QMMMGPOBSA-N 0 0 243.108 1.277 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)Nc1ccc(N)cc1 ZINC000042461355 176552247 /nfs/dbraw/zinc/55/22/47/176552247.db2.gz CKYRZNASCAEMPP-SECBINFHSA-N 0 0 232.287 1.892 10 30 BDEERN C[C@H](C#N)Cn1c2ncccc2oc1=O ZINC000057831568 176554944 /nfs/dbraw/zinc/55/49/44/176554944.db2.gz FXSRJUACAGHFMI-SSDOTTSWSA-N 0 0 203.201 1.149 10 30 BDEERN C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCCC1 ZINC000020297998 177023147 /nfs/dbraw/zinc/02/31/47/177023147.db2.gz KXQIMRXKLBSGLA-NSHDSACASA-N 0 0 244.294 1.948 10 30 BDEERN C[C@H](c1ccccc1)S(=O)(=O)CC#N ZINC000058254984 177039910 /nfs/dbraw/zinc/03/99/10/177039910.db2.gz PKKBABJMSCWQJY-SECBINFHSA-N 0 0 209.270 1.686 10 30 BDEERN C[C@H]1CCCC/C1=N/NS(C)(=O)=O ZINC000033394871 177069685 /nfs/dbraw/zinc/06/96/85/177069685.db2.gz MYBKPXYOSITVRL-RDONPILCSA-N 0 0 204.295 1.102 10 30 BDEERN C[C@H]1CCCN1c1ncc(N)cc1C#N ZINC000037910180 177113088 /nfs/dbraw/zinc/11/30/88/177113088.db2.gz VVQXECXRGYOCMU-QMMMGPOBSA-N 0 0 202.261 1.524 10 30 BDEERN C[C@H]1CCC[C@@H](N(C)S(=O)(=O)CC#N)C1 ZINC000044509879 177121000 /nfs/dbraw/zinc/12/10/00/177121000.db2.gz AFYSKVIZIQFLEE-VHSXEESVSA-N 0 0 230.333 1.350 10 30 BDEERN C[C@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@H](C)O1 ZINC000129751061 177226073 /nfs/dbraw/zinc/22/60/73/177226073.db2.gz VZMYYJSGDPUKFD-IUCAKERBSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1CN(c2ccccc2/C(N)=N/O)CCCO1 ZINC000061918738 177277285 /nfs/dbraw/zinc/27/72/85/177277285.db2.gz YAMYXWFJPBYJIP-JTQLQIEISA-N 0 0 249.314 1.396 10 30 BDEERN C[C@H]1C[C@H]1C(=O)Nc1cccc(C#CCO)c1 ZINC000037548727 177377225 /nfs/dbraw/zinc/37/72/25/177377225.db2.gz QHDPVEFJSPPJAK-GXFFZTMASA-N 0 0 229.279 1.625 10 30 BDEERN C[C@H]1OCCC[C@@H]1C(=O)Nc1nn(C)cc1C#N ZINC000191914528 177397532 /nfs/dbraw/zinc/39/75/32/177397532.db2.gz NFXFESFKOQOOOL-SCZZXKLOSA-N 0 0 248.286 1.045 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235601588 177403259 /nfs/dbraw/zinc/40/32/59/177403259.db2.gz LJXLHEJZZRFCET-APPZFPTMSA-N 0 0 248.242 1.451 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000191524665 224669992 /nfs/dbraw/zinc/66/99/92/224669992.db2.gz DVMVAQNAZVTNDA-GDPRMGEGSA-N 0 0 222.288 1.220 10 30 BDEERN Cc1cc(=NOC[C@H]2CCOC2)c(C#N)c(C)[nH]1 ZINC000302613267 267348837 /nfs/dbraw/zinc/34/88/37/267348837.db2.gz BEGRAXYUYQDSSG-NSHDSACASA-N 0 0 247.298 1.950 10 30 BDEERN COC(=O)CC[C@H](C#N)c1ccccn1 ZINC000057354493 523114540 /nfs/dbraw/zinc/11/45/40/523114540.db2.gz VZZLABZABVYNAS-SECBINFHSA-N 0 0 204.229 1.642 10 30 BDEERN CCOC[C@H](S)CNC(=O)OC(C)(C)C ZINC000757161381 586431277 /nfs/dbraw/zinc/43/12/77/586431277.db2.gz YRBZFAZLFFUIKS-MRVPVSSYSA-N 0 0 235.349 1.846 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1OCC[C@@H]1C ZINC000159968773 323055897 /nfs/dbraw/zinc/05/58/97/323055897.db2.gz LFDSSZJKPQVZPZ-VHSXEESVSA-N 0 0 210.277 1.174 10 30 BDEERN N#Cc1cc(N2CCC[C@H]2CCCO)ncn1 ZINC000310094140 323127859 /nfs/dbraw/zinc/12/78/59/323127859.db2.gz UAINKFNVNRQYRQ-NSHDSACASA-N 0 0 232.287 1.090 10 30 BDEERN C=CCNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077750649 325391234 /nfs/dbraw/zinc/39/12/34/325391234.db2.gz VKHLFUDMLQREBE-UWVGGRQHSA-N 0 0 212.293 1.023 10 30 BDEERN N#Cc1cnc(N2C[C@@H]3CCC[C@H]32)cn1 ZINC000547790243 325398505 /nfs/dbraw/zinc/39/85/05/325398505.db2.gz BROLENBOJOJWHI-WCBMZHEXSA-N 0 0 200.245 1.337 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(C#N)cn1C ZINC000081548109 325505101 /nfs/dbraw/zinc/50/51/01/325505101.db2.gz ISRYXILFFMKROS-NXEZZACHSA-N 0 0 247.298 1.146 10 30 BDEERN N#Cc1nccc(N2C[C@H]3CCC[C@@H]32)n1 ZINC000565220401 325879389 /nfs/dbraw/zinc/87/93/89/325879389.db2.gz FFDQFYVNSWTFRI-BDAKNGLRSA-N 0 0 200.245 1.337 10 30 BDEERN C=C(C)C[N@@H+](C)CC1(O)CCC(C(=O)[O-])CC1 ZINC000382481764 487543922 /nfs/dbraw/zinc/54/39/22/487543922.db2.gz PPEPZXNZICSUMP-UHFFFAOYSA-N 0 0 241.331 1.500 10 30 BDEERN C=CCOc1ccc2c(c1)c(C=O)cn2C(N)=O ZINC000147995173 491072953 /nfs/dbraw/zinc/07/29/53/491072953.db2.gz KZTHCUBTCZBFSN-UHFFFAOYSA-N 0 0 244.250 1.945 10 30 BDEERN C#CCOCn1cc(Br)cn1 ZINC000062701664 518311949 /nfs/dbraw/zinc/31/19/49/518311949.db2.gz ONDVZJJXWZSFIY-UHFFFAOYSA-N 0 0 215.050 1.253 10 30 BDEERN C=CCn1c(=O)[nH]c2cccc(F)c2c1=O ZINC000229006112 519152029 /nfs/dbraw/zinc/15/20/29/519152029.db2.gz QQIQXAVOFDHCMR-UHFFFAOYSA-N 0 0 220.203 1.015 10 30 BDEERN C=C1CCN(c2nccc(C#N)n2)CC1 ZINC000296979864 534467621 /nfs/dbraw/zinc/46/76/21/534467621.db2.gz DQGCEAVPJDXAEF-UHFFFAOYSA-N 0 0 200.245 1.505 10 30 BDEERN C=CCCC(=O)N[C@H]1Cc2ccccc2[C@H]1O ZINC000178351921 534626161 /nfs/dbraw/zinc/62/61/61/534626161.db2.gz KCOPAZYANGFKAC-GXTWGEPZSA-N 0 0 231.295 1.727 10 30 BDEERN C=CCN(CCO)c1nccc(C(F)(F)F)n1 ZINC000078429092 534833153 /nfs/dbraw/zinc/83/31/53/534833153.db2.gz JQYYDVAUWSWRCR-UHFFFAOYSA-N 0 0 247.220 1.480 10 30 BDEERN O=CCCC[C@H]1COCCC12OCCO2 ZINC000112933617 527140053 /nfs/dbraw/zinc/14/00/53/527140053.db2.gz JKFDTVNZZKMPBW-JTQLQIEISA-N 0 0 214.261 1.135 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401887548 529347958 /nfs/dbraw/zinc/34/79/58/529347958.db2.gz FQHUAJUGHJJJEO-CKYFFXLPSA-N 0 0 224.304 1.156 10 30 BDEERN CC1(CC(=O)N[C@H]2CCC[C@H]2C#N)CC1 ZINC000336121244 535110814 /nfs/dbraw/zinc/11/08/14/535110814.db2.gz WIUGQZPMSHMZGV-UWVGGRQHSA-N 0 0 206.289 1.985 10 30 BDEERN CC1(CNS(=O)(=O)CCC#N)CCC1 ZINC000408460586 535154325 /nfs/dbraw/zinc/15/43/25/535154325.db2.gz PKVLUTFPPCAKDA-UHFFFAOYSA-N 0 0 216.306 1.010 10 30 BDEERN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408335827 535431651 /nfs/dbraw/zinc/43/16/51/535431651.db2.gz WUHBRXSITCCQKJ-LMLFDSFASA-N 0 0 222.288 1.220 10 30 BDEERN CCOC(=O)Cc1c(F)cccc1C#N ZINC000238256949 535748963 /nfs/dbraw/zinc/74/89/63/535748963.db2.gz CDRDPTCGCCMTMY-UHFFFAOYSA-N 0 0 207.204 1.803 10 30 BDEERN CC[C@H](N[C@@H]1CCC[C@H]1C#N)C(=O)OC ZINC000252717900 535935418 /nfs/dbraw/zinc/93/54/18/535935418.db2.gz CNAOXZGQRCDYAE-LPEHRKFASA-N 0 0 210.277 1.220 10 30 BDEERN C=CCCn1c2cc(N)ccc2oc1=O ZINC000711307057 582457328 /nfs/dbraw/zinc/45/73/28/582457328.db2.gz NGQIEHMIEGYLHH-UHFFFAOYSA-N 0 0 204.229 1.753 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]12CC(C)(C)OC2(C)C ZINC000234585348 582460537 /nfs/dbraw/zinc/46/05/37/582460537.db2.gz CKIBOALEMGBVLY-GHMZBOCLSA-N 0 0 248.706 1.841 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@]12CC(C)(C)OC2(C)C ZINC000234591680 582461092 /nfs/dbraw/zinc/46/10/92/582461092.db2.gz CKIBOALEMGBVLY-WDEREUQCSA-N 0 0 248.706 1.841 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H](C(C)(C)S)NC1=S ZINC000757132655 582507982 /nfs/dbraw/zinc/50/79/82/582507982.db2.gz DOXBZEVRCVTAEI-NKWVEPMBSA-N 0 0 244.385 1.355 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H]([C@@H](C)CC)NC1=S ZINC000757133989 582510310 /nfs/dbraw/zinc/51/03/10/582510310.db2.gz KGTQWLCOIDGEOI-CIUDSAMLSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@H](C)CCCO ZINC000757135005 582514326 /nfs/dbraw/zinc/51/43/26/582514326.db2.gz QXKWRLUVXVZOFY-DTWKUNHWSA-N 0 0 216.350 1.186 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCO[C@H]1CC ZINC000300614572 582531246 /nfs/dbraw/zinc/53/12/46/582531246.db2.gz IEEVLYDSXTVOPJ-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H](CCC)NC1=S ZINC000757133561 586426028 /nfs/dbraw/zinc/42/60/28/586426028.db2.gz JTYFOLQTTRLGLW-JGVFFNPUSA-N 0 0 212.318 1.446 10 30 BDEERN C=C[C@H](C)NC(=S)NCCCCCO ZINC000757135583 586427064 /nfs/dbraw/zinc/42/70/64/586427064.db2.gz WIUGSKSOCXPQGN-VIFPVBQESA-N 0 0 216.350 1.188 10 30 BDEERN C[C@@H]1CC(C2COS(=O)(=O)OC2)C[C@@H](C)C1 ZINC000757193587 586436520 /nfs/dbraw/zinc/43/65/20/586436520.db2.gz XOJTYRCUJRHOOH-IUCAKERBSA-N 0 0 248.344 1.967 10 30 BDEERN C=CCCOC(=O)[C@H](NC(=O)OC)C(C)C ZINC000108625074 588479119 /nfs/dbraw/zinc/47/91/19/588479119.db2.gz WRRPMUMJJPHLNW-SECBINFHSA-N 0 0 229.276 1.486 10 30 BDEERN C#CCCCCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000119592811 589310985 /nfs/dbraw/zinc/31/09/85/589310985.db2.gz DUJRRALKCDODJR-NEPJUHHUSA-N 0 0 223.316 1.864 10 30 BDEERN Cc1ccnc(N[C@H](C)[C@H](C)O)c1C#N ZINC000336758822 635285919 /nfs/dbraw/zinc/28/59/19/635285919.db2.gz JZSAWNBWPUYTIM-BDAKNGLRSA-N 0 0 205.261 1.443 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H](C)[C@H](C)O)n1 ZINC000308372993 631312769 /nfs/dbraw/zinc/31/27/69/631312769.db2.gz LWRJHIMFFLQTNO-YUMQZZPRSA-N 0 0 220.276 1.092 10 30 BDEERN COC(=O)[C@@H]1CN(c2ncccc2C#N)C[C@@H]1C ZINC000227810672 632906764 /nfs/dbraw/zinc/90/67/64/632906764.db2.gz MBTKCOKBJOUNBA-GXSJLCMTSA-N 0 0 245.282 1.199 10 30 BDEERN C#CCCNc1nc(C)ncc1C(=O)OC ZINC000300935278 633044551 /nfs/dbraw/zinc/04/45/51/633044551.db2.gz RLRHHFNUROPXFE-UHFFFAOYSA-N 0 0 219.244 1.007 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)N1CCCO1 ZINC000329667262 634206601 /nfs/dbraw/zinc/20/66/01/634206601.db2.gz QMEDVAYLRGSNBH-DTWKUNHWSA-N 0 0 209.249 1.230 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)NC[C@@H]1COCCO1 ZINC000330057376 634234482 /nfs/dbraw/zinc/23/44/82/634234482.db2.gz XJPWFZXPSIPXPL-AXFHLTTASA-N 0 0 243.303 1.173 10 30 BDEERN C=CCOc1ccccc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346438710 637136969 /nfs/dbraw/zinc/13/69/69/637136969.db2.gz XVICZALNBNIKJL-QWRGUYRKSA-N 0 0 249.310 1.751 10 30 BDEERN C[C@@H](O)[C@H](C)NC(=O)c1ccc(C#N)cc1 ZINC000346492522 637158417 /nfs/dbraw/zinc/15/84/17/637158417.db2.gz XLUYFERBHDSFFQ-DTWKUNHWSA-N 0 0 218.256 1.057 10 30 BDEERN C#CCN(CC)c1nc(C(=O)OCC)co1 ZINC000165918595 640600011 /nfs/dbraw/zinc/60/00/11/640600011.db2.gz PDUSEWAHSNPARB-UHFFFAOYSA-N 0 0 222.244 1.311 10 30 BDEERN CCCCCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000171484180 640978717 /nfs/dbraw/zinc/97/87/17/640978717.db2.gz GMUZBUAWSNODTQ-SNVBAGLBSA-N 0 0 227.304 1.636 10 30 BDEERN C#CCCCNC(=O)[C@H]1CCO[C@@H]1CC ZINC000229857252 640988168 /nfs/dbraw/zinc/98/81/68/640988168.db2.gz OYGYDHRPIPPFEJ-WDEREUQCSA-N 0 0 209.289 1.331 10 30 BDEERN C#C[C@H](CC)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000229938837 640996658 /nfs/dbraw/zinc/99/66/58/640996658.db2.gz LEZYSJZQQYDNFE-GMTAPVOTSA-N 0 0 209.289 1.330 10 30 BDEERN COC1CC(Nc2ccc(C#N)cn2)C1 ZINC000230597573 641070600 /nfs/dbraw/zinc/07/06/00/641070600.db2.gz DOHWCRAEOLUCLX-UHFFFAOYSA-N 0 0 203.245 1.543 10 30 BDEERN C#C[C@H](C)OC(=O)[C@@H](CC(C)C)NC(=O)OC ZINC000174410698 641280708 /nfs/dbraw/zinc/28/07/08/641280708.db2.gz NAPQPZSLTMDAGA-VHSXEESVSA-N 0 0 241.287 1.322 10 30 BDEERN CC#CC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000232604836 641303879 /nfs/dbraw/zinc/30/38/79/641303879.db2.gz TUCNMQWOOZSJDZ-YPMHNXCESA-N 0 0 221.300 1.163 10 30 BDEERN C=CCC[C@H](OC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000159613940 641689521 /nfs/dbraw/zinc/68/95/21/641689521.db2.gz JQFKEVKIZOYEIB-QWRGUYRKSA-N 0 0 237.299 1.411 10 30 BDEERN Cc1cn(C)nc1CN[C@H]1CCC[C@@H]1C#N ZINC000723501706 711513530 /nfs/dbraw/zinc/51/35/30/711513530.db2.gz VCLYDHZLNLFQKR-MNOVXSKESA-N 0 0 218.304 1.510 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000233886542 642708618 /nfs/dbraw/zinc/70/86/18/642708618.db2.gz IEEVLYDSXTVOPJ-OPRDCNLKSA-N 0 0 210.277 1.220 10 30 BDEERN C#CCCCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000180234786 642780243 /nfs/dbraw/zinc/78/02/43/642780243.db2.gz IESILIJPDAIYFI-RYUDHWBXSA-N 0 0 223.316 1.816 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1cccs1 ZINC000068925618 642811053 /nfs/dbraw/zinc/81/10/53/642811053.db2.gz VIZJPPCDLJALDM-WTSVBCDHSA-N 0 0 206.270 1.790 10 30 BDEERN C#CC(C)(C)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000234085624 643451666 /nfs/dbraw/zinc/45/16/66/643451666.db2.gz DYOPUUBMRNOGES-VHSXEESVSA-N 0 0 209.289 1.330 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)NC1(C#N)CCCC1 ZINC000234133116 643504470 /nfs/dbraw/zinc/50/44/70/643504470.db2.gz WSBXFEFBALXETM-GHMZBOCLSA-N 0 0 236.315 1.754 10 30 BDEERN C=CC1CCN(C(=O)n2ccnc2)CC1 ZINC000706431285 712145929 /nfs/dbraw/zinc/14/59/29/712145929.db2.gz ZJUINQCOPGKNCM-UHFFFAOYSA-N 0 0 205.261 1.749 10 30 BDEERN CSC1CC(Nc2cnc(C#N)cn2)C1 ZINC000708282622 712185318 /nfs/dbraw/zinc/18/53/18/712185318.db2.gz MKCQBCZLROCTRH-UHFFFAOYSA-N 0 0 220.301 1.654 10 30 BDEERN Cc1conc1CN[C@H]1CCC[C@@H]1C#N ZINC000708434490 712193500 /nfs/dbraw/zinc/19/35/00/712193500.db2.gz QNMFMBWWUVJPHB-ZJUUUORDSA-N 0 0 205.261 1.765 10 30 BDEERN N#CC1(NC(=O)[C@@H]2Cc3ccccc3CO2)CC1 ZINC000700485278 711994236 /nfs/dbraw/zinc/99/42/36/711994236.db2.gz WAARITSQGMTSCL-LBPRGKRZSA-N 0 0 242.278 1.300 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700485314 711994865 /nfs/dbraw/zinc/99/48/65/711994865.db2.gz WKAAPOOUZCCRRR-OLZOCXBDSA-N 0 0 244.294 1.546 10 30 BDEERN Cc1cc(=O)[nH]c(CN2CCC[C@@H](CC#N)C2)n1 ZINC000700498801 711995470 /nfs/dbraw/zinc/99/54/70/711995470.db2.gz OZYJDMCLCGPPHA-NSHDSACASA-N 0 0 246.314 1.616 10 30 BDEERN C#CCN(CC)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700552515 711997115 /nfs/dbraw/zinc/99/71/15/711997115.db2.gz YMRSYRAZZYCJLL-AWEZNQCLSA-N 0 0 243.306 1.610 10 30 BDEERN C=CCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700646328 712001736 /nfs/dbraw/zinc/00/17/36/712001736.db2.gz NYZMUEBBEQRHPH-LBPRGKRZSA-N 0 0 217.268 1.430 10 30 BDEERN C#CCN(CC)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700707697 712003870 /nfs/dbraw/zinc/00/38/70/712003870.db2.gz YMRSYRAZZYCJLL-CQSZACIVSA-N 0 0 243.306 1.610 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C#Cc1ccccc1 ZINC000701213359 712018374 /nfs/dbraw/zinc/01/83/74/712018374.db2.gz OMPNDRABJOUGIZ-KBPBESRZSA-N 0 0 238.290 1.847 10 30 BDEERN CSC1CC(Nc2ccncc2C#N)C1 ZINC000708260183 712185029 /nfs/dbraw/zinc/18/50/29/712185029.db2.gz JDGCREKIWLKJHD-UHFFFAOYSA-N 0 0 219.313 1.681 10 30 BDEERN C#CCCCS(=O)(=O)N[C@H](CC)C(C)C ZINC000710324093 712252146 /nfs/dbraw/zinc/25/21/46/712252146.db2.gz PACYDSXBORZXHC-LLVKDONJSA-N 0 0 231.361 1.754 10 30 BDEERN COCCOC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000379772083 712398441 /nfs/dbraw/zinc/39/84/41/712398441.db2.gz AUPSRZRTXIQYOC-RKDXNWHRSA-N 0 0 212.249 1.051 10 30 BDEERN COCC1CC(NC(=O)c2ccc(C#N)o2)C1 ZINC000713948015 712474706 /nfs/dbraw/zinc/47/47/06/712474706.db2.gz ZPPLIUPYWVZKMG-UHFFFAOYSA-N 0 0 234.255 1.306 10 30 BDEERN COCC1CC(Nc2ccc(C#N)cn2)C1 ZINC000713996980 712477012 /nfs/dbraw/zinc/47/70/12/712477012.db2.gz BQPLHSJVCYAMLE-UHFFFAOYSA-N 0 0 217.272 1.790 10 30 BDEERN C[C@H](Nc1cccc(F)c1C#N)c1cn(C)nn1 ZINC000715845623 712532604 /nfs/dbraw/zinc/53/26/04/712532604.db2.gz UJUXLROWRIIFDP-QMMMGPOBSA-N 0 0 245.261 1.999 10 30 BDEERN C[C@H](Nc1ccc(C#N)cc1F)c1cn(C)nn1 ZINC000715840915 712532974 /nfs/dbraw/zinc/53/29/74/712532974.db2.gz GHSKHXIGOWCEFY-QMMMGPOBSA-N 0 0 245.261 1.999 10 30 BDEERN C#CCC[C@H](O)CNc1nccnc1CCC ZINC000717862849 712639122 /nfs/dbraw/zinc/63/91/22/712639122.db2.gz YBHFQPLRQHDLFU-NSHDSACASA-N 0 0 233.315 1.615 10 30 BDEERN C#CCC[C@H](O)CNC(=O)[C@H]1CCC[C@H]1C ZINC000717896802 712731965 /nfs/dbraw/zinc/73/19/65/712731965.db2.gz AMYDARBZDKMTOP-WOPDTQHZSA-N 0 0 223.316 1.313 10 30 BDEERN Cc1ccc([C@@H](C)NCC(=O)NCCC#N)o1 ZINC000037979139 712794151 /nfs/dbraw/zinc/79/41/51/712794151.db2.gz CWAZKMFMHZTVOM-SNVBAGLBSA-N 0 0 235.287 1.269 10 30 BDEERN Cc1nc(N[C@H](C)c2cn(C)nn2)ccc1C#N ZINC000720593908 712856717 /nfs/dbraw/zinc/85/67/17/712856717.db2.gz CMSXYPFUAUDIOJ-SECBINFHSA-N 0 0 242.286 1.563 10 30 BDEERN C[C@@H](CCC#N)N[C@@H](C)c1cn(C)nn1 ZINC000720610175 712858379 /nfs/dbraw/zinc/85/83/79/712858379.db2.gz FIRIJRLTLRMZMO-IUCAKERBSA-N 0 0 207.281 1.158 10 30 BDEERN C=C(C)C[NH2+][C@](CC)(COC)C(=O)[O-] ZINC000328397089 971468604 /nfs/dbraw/zinc/46/86/04/971468604.db2.gz AAURDKDCKTVRPJ-SNVBAGLBSA-N 0 0 201.266 1.032 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000320144871 950975822 /nfs/dbraw/zinc/97/58/22/950975822.db2.gz CAIIEKFFEAGCPV-GFCCVEGCSA-N 0 0 235.283 1.411 10 30 BDEERN C#CCCC[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000399075690 951631296 /nfs/dbraw/zinc/63/12/96/951631296.db2.gz MQLIJHCDSLVDPU-MNOVXSKESA-N 0 0 209.289 1.442 10 30 BDEERN C[C@@]1(C#N)CC[N@H+](CCCCC(=O)[O-])C1 ZINC000694550617 954777804 /nfs/dbraw/zinc/77/78/04/954777804.db2.gz RJVMTOIVXYNJKD-NSHDSACASA-N 0 0 210.277 1.477 10 30 BDEERN C#C[C@H]1CCC[N@@H+]([C@H](C(=O)[O-])C2CC2)C1 ZINC000709561347 955009130 /nfs/dbraw/zinc/00/91/30/955009130.db2.gz LAXFALCBUQMCNM-ONGXEEELSA-N 0 0 207.273 1.195 10 30 BDEERN C=C(C)CC[NH2+][C@](CC)(COC)C(=O)[O-] ZINC000392831393 972529901 /nfs/dbraw/zinc/52/99/01/972529901.db2.gz HIUJAZHLLLTOPU-LLVKDONJSA-N 0 0 215.293 1.422 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1C[C@@H](C)O[C@H]1C)C(=O)[O-] ZINC000686349512 976106224 /nfs/dbraw/zinc/10/62/24/976106224.db2.gz AGTWRQQEIIISIT-KATARQTJSA-N 0 0 213.277 1.029 10 30 BDEERN C#CCCCCC[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000686682216 976114907 /nfs/dbraw/zinc/11/49/07/976114907.db2.gz LXKPPIFWRYTUAG-LLVKDONJSA-N 0 0 209.289 1.633 10 30 BDEERN C#CCCCCC[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000686682969 976115364 /nfs/dbraw/zinc/11/53/64/976115364.db2.gz XRXBTJKRBSEKEX-LLVKDONJSA-N 0 0 209.289 1.729 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCN1C(C)(C)C)C(=O)[O-] ZINC000689983845 976272594 /nfs/dbraw/zinc/27/25/94/976272594.db2.gz YLNIFCMMJMNXOT-ZJUUUORDSA-N 0 0 226.320 1.088 10 30 BDEERN N#CC1(C[N@H+]2CCC[C@H](C(=O)[O-])C2)CC1 ZINC000691543357 976363364 /nfs/dbraw/zinc/36/33/64/976363364.db2.gz DQZCSQDAQJMUGX-VIFPVBQESA-N 0 0 208.261 1.087 10 30 BDEERN C=CCOCCC[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000691801323 976382485 /nfs/dbraw/zinc/38/24/85/976382485.db2.gz KJIUBVDAAKSUMW-SNVBAGLBSA-N 0 0 213.277 1.032 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCC(C)(C)O1)C(=O)[O-] ZINC000691934513 976391023 /nfs/dbraw/zinc/39/10/23/976391023.db2.gz WIFSRTRGRUNDCD-IUCAKERBSA-N 0 0 213.277 1.173 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cn2)C1 ZINC000692335464 976423385 /nfs/dbraw/zinc/42/33/85/976423385.db2.gz ANDBPHPUCBJQLU-LLVKDONJSA-N 0 0 244.294 1.625 10 30 BDEERN C=CC[N@H+]1CCCC[C@@]1(COC)C(=O)[O-] ZINC000692368840 976434966 /nfs/dbraw/zinc/43/49/66/976434966.db2.gz KTOJAYMMCBADSA-LLVKDONJSA-N 0 0 213.277 1.128 10 30 BDEERN C=C(C)CC[N@H+]1CCCC[C@]1(COC)C(=O)[O-] ZINC000692393689 976444903 /nfs/dbraw/zinc/44/49/03/976444903.db2.gz KEKWTLQVEFDUFF-ZDUSSCGKSA-N 0 0 241.331 1.908 10 30 BDEERN C[C@@H](CCC#N)[NH+]1CCC(CC(=O)[O-])CC1 ZINC000695708438 976802150 /nfs/dbraw/zinc/80/21/50/976802150.db2.gz HMDNPCUNTLTQFH-JTQLQIEISA-N 0 0 224.304 1.865 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000695711138 976803723 /nfs/dbraw/zinc/80/37/23/976803723.db2.gz RYZUQIDCMUIELB-NXEZZACHSA-N 0 0 242.344 1.571 10 30 BDEERN C=C[C@H]([NH2+]CC[C@@H]1CCSC1)C(=O)[O-] ZINC000704898016 977265203 /nfs/dbraw/zinc/26/52/03/977265203.db2.gz SJUPGKQSMZAUDW-BDAKNGLRSA-N 0 0 215.318 1.358 10 30 BDEERN C#CC[N@@H+](C[C@@](C)(O)C(=O)[O-])C1CCCCC1 ZINC000708468596 977427984 /nfs/dbraw/zinc/42/79/84/977427984.db2.gz CMOGWCKASBSLJI-CYBMUJFWSA-N 0 0 239.315 1.090 10 30 BDEERN C#CC1CC[NH+]([C@@H](CCCC)C(=O)[O-])CC1 ZINC000709614475 977462027 /nfs/dbraw/zinc/46/20/27/977462027.db2.gz YKMUEVAJQIVWCP-LBPRGKRZSA-N 0 0 223.316 1.975 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1CC(C)(C)OC1(C)C)C(=O)[O-] ZINC000709740210 977468985 /nfs/dbraw/zinc/46/89/85/977468985.db2.gz ZMNJNGZZRCKHCP-VHSXEESVSA-N 0 0 241.331 1.809 10 30 BDEERN C=C[C@H]([NH2+]CC[C@@H]1CCC2(CCC2)O1)C(=O)[O-] ZINC000716980813 977869785 /nfs/dbraw/zinc/86/97/85/977869785.db2.gz ROPLERMPAOKTLR-QWRGUYRKSA-N 0 0 239.315 1.707 10 30 BDEERN C=C[C@H](CO)[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000717425974 977899265 /nfs/dbraw/zinc/89/92/65/977899265.db2.gz DGCYJRITVUOHPF-LLVKDONJSA-N 0 0 221.256 1.021 10 30 BDEERN C=C[C@@H]([NH2+]CC1(C)CC(F)(F)C1)C(=O)[O-] ZINC000720950285 978089399 /nfs/dbraw/zinc/08/93/99/978089399.db2.gz WWNPHCZYGVYORE-SSDOTTSWSA-N 0 0 219.231 1.651 10 30 BDEERN CCN1CC[C@@H]1C#CC(=O)OC(C)(C)C ZINC000685953876 538898954 /nfs/dbraw/zinc/89/89/54/538898954.db2.gz QHKVPQAGCNFQPT-JTQLQIEISA-N 0 0 209.289 1.426 10 30 BDEERN C[C@H](C#CC(=O)OC(C)(C)C)n1cncn1 ZINC000685954150 538899275 /nfs/dbraw/zinc/89/92/75/538899275.db2.gz SSKREQJQIKBMOO-SECBINFHSA-N 0 0 221.260 1.184 10 30 BDEERN CCOC(=O)C#C[C@@H]1CCC(F)(F)C1 ZINC000685954111 538899329 /nfs/dbraw/zinc/89/93/29/538899329.db2.gz SFNFFTOCQQVHRA-MRVPVSSYSA-N 0 0 202.200 1.988 10 30 BDEERN CC(C)(C)OC(=O)NCC(=O)CC[C@H]1CO1 ZINC000685959697 538906635 /nfs/dbraw/zinc/90/66/35/538906635.db2.gz SAIIADPVXAJUKZ-VIFPVBQESA-N 0 0 229.276 1.259 10 30 BDEERN CCC(=O)C(=N)[C@@H](C)OCc1ccccc1 ZINC000685961624 538908694 /nfs/dbraw/zinc/90/86/94/538908694.db2.gz MGDYSIMJFMKNCM-MFKMUULPSA-N 0 0 219.284 1.674 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]1(C)[C@@H](C)OC ZINC000229433560 538916574 /nfs/dbraw/zinc/91/65/74/538916574.db2.gz DHWXEPGSKDIREM-MIMYLULJSA-N 0 0 216.277 1.378 10 30 BDEERN N#CC1(C(=O)N2CCC23CCC3)CCOCC1 ZINC000408322164 136213616 /nfs/dbraw/zinc/21/36/16/136213616.db2.gz XMPSCACKVHBYPC-UHFFFAOYSA-N 0 0 234.299 1.462 10 30 BDEERN Cc1nn2c(nc(C)cc2Cl)c1C#N ZINC000071475478 178071017 /nfs/dbraw/zinc/07/10/17/178071017.db2.gz ZCOBOGNVKKWETF-UHFFFAOYSA-N 0 0 206.636 1.871 10 30 BDEERN CC(=O)Nc1ccc(SCC=O)cc1 ZINC000019686117 538926947 /nfs/dbraw/zinc/92/69/47/538926947.db2.gz ILJKGRDJLNRJCK-UHFFFAOYSA-N 0 0 209.270 1.936 10 30 BDEERN Cc1cc(NC(=O)[C@H](C)/C(N)=N/O)ccc1F ZINC000061122178 178146428 /nfs/dbraw/zinc/14/64/28/178146428.db2.gz DNVNKWGQNXFASF-SSDOTTSWSA-N 0 0 239.250 1.455 10 30 BDEERN CCc1nnc(COc2ccccc2C#N)n1C ZINC000194658909 136221164 /nfs/dbraw/zinc/22/11/64/136221164.db2.gz WQBNQSCWTLIBBY-UHFFFAOYSA-N 0 0 242.282 1.828 10 30 BDEERN Cc1cc(NCC2(O)CCC2)c(C#N)c(C)n1 ZINC000127847343 178157092 /nfs/dbraw/zinc/15/70/92/178157092.db2.gz ZNANWABVGGIXSJ-UHFFFAOYSA-N 0 0 231.299 1.897 10 30 BDEERN Cc1cc(N[C@@H]2CCO[C@@H]2C)cc(C#N)n1 ZINC000309934881 178183366 /nfs/dbraw/zinc/18/33/66/178183366.db2.gz ZMQHVIULAKSRNH-BXKDBHETSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1cc(O)c2c(c1F)C(=O)C=CC2=O ZINC000028871723 178198515 /nfs/dbraw/zinc/19/85/15/178198515.db2.gz AKINMNDPQRFSNL-UHFFFAOYSA-N 0 0 206.172 1.775 10 30 BDEERN COC(=O)C#Cc1ccc2c(c1)CCO2 ZINC000070835009 361777823 /nfs/dbraw/zinc/77/78/23/361777823.db2.gz AJTHRQBKLQOJGC-UHFFFAOYSA-N 0 0 202.209 1.146 10 30 BDEERN COC(=O)C#Cc1cncc(Br)c1 ZINC000070835268 361779480 /nfs/dbraw/zinc/77/94/80/361779480.db2.gz QJGPLJBOBJOTQV-UHFFFAOYSA-N 0 0 240.056 1.369 10 30 BDEERN Cc1cc2ncn(CC[C@@H](N)C#N)c2cc1C ZINC000062439901 178304984 /nfs/dbraw/zinc/30/49/84/178304984.db2.gz XZDDKLSLPGCGLL-LLVKDONJSA-N 0 0 228.299 1.894 10 30 BDEERN Cc1ccc(C(=O)N(C)C[C@@H](C)/C(N)=N/O)o1 ZINC000042459235 178378012 /nfs/dbraw/zinc/37/80/12/178378012.db2.gz ZGONJGMMZDLRBW-SSDOTTSWSA-N 0 0 239.275 1.043 10 30 BDEERN Cc1ccc(C(=O)N2CCN([C@H](C)C#N)CC2)o1 ZINC000104056802 178393038 /nfs/dbraw/zinc/39/30/38/178393038.db2.gz NSTVGSKCHOFUMM-SNVBAGLBSA-N 0 0 247.298 1.258 10 30 BDEERN Cc1ccc(C(=O)N2CCN([C@@H](C)C#N)CC2)o1 ZINC000104056798 178393093 /nfs/dbraw/zinc/39/30/93/178393093.db2.gz NSTVGSKCHOFUMM-JTQLQIEISA-N 0 0 247.298 1.258 10 30 BDEERN CCC(CC)NC(=O)CN(CCC#N)C1CC1 ZINC000042359679 168376739 /nfs/dbraw/zinc/37/67/39/168376739.db2.gz LWZCXVYWKRTLHR-UHFFFAOYSA-N 0 0 237.347 1.669 10 30 BDEERN CCC(CC)NC(=O)CN(C)[C@H](C)CC#N ZINC000063095399 168377581 /nfs/dbraw/zinc/37/75/81/168377581.db2.gz XKQVXUYJCHFCRN-SNVBAGLBSA-N 0 0 225.336 1.525 10 30 BDEERN C#CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C ZINC000405625271 538960549 /nfs/dbraw/zinc/96/05/49/538960549.db2.gz ZPNPPBWOPSWGOP-ZJUUUORDSA-N 0 0 237.299 1.834 10 30 BDEERN C[C@@H](NC(=O)OC(C)(C)C)C(=O)C1=COCC1 ZINC000405601557 538960605 /nfs/dbraw/zinc/96/06/05/538960605.db2.gz VYECFWNOJDBWOT-MRVPVSSYSA-N 0 0 241.287 1.773 10 30 BDEERN C[C@@H]1C(=O)NCCCN1Cc1ccc(C#N)s1 ZINC000189075081 346857315 /nfs/dbraw/zinc/85/73/15/346857315.db2.gz MYPLSYZZCFHFTE-SECBINFHSA-N 0 0 249.339 1.330 10 30 BDEERN Cc1c[nH]c(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000600143400 342689796 /nfs/dbraw/zinc/68/97/96/342689796.db2.gz BMMQEVHDWCPJDA-UWVGGRQHSA-N 0 0 204.277 1.500 10 30 BDEERN C#CC(=O)C[C@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000406077002 538963161 /nfs/dbraw/zinc/96/31/61/538963161.db2.gz UMTXIFVHBIJCRU-NSHDSACASA-N 0 0 237.299 1.882 10 30 BDEERN C#CC(=O)[C@H](C)NC(=O)OCc1ccccc1 ZINC000406117709 538963324 /nfs/dbraw/zinc/96/33/24/538963324.db2.gz RQWBQRBTLOHSNV-JTQLQIEISA-N 0 0 231.251 1.504 10 30 BDEERN OC[C@@H](CC[C@H]1CO1)COCc1ccccc1 ZINC000144159222 342702051 /nfs/dbraw/zinc/70/20/51/342702051.db2.gz ANKDIXCMXHVIHQ-KGLIPLIRSA-N 0 0 236.311 1.991 10 30 BDEERN C=C(Cl)CN1CCC(F)(F)[C@H](O)C1 ZINC000306645915 361840627 /nfs/dbraw/zinc/84/06/27/361840627.db2.gz BJPWAFVXHXTFLS-SSDOTTSWSA-N 0 0 211.639 1.441 10 30 BDEERN Cc1cc(C[NH2+][C@@H]2C[C@H]2CO)ccc1C#N ZINC000309626748 342760976 /nfs/dbraw/zinc/76/09/76/342760976.db2.gz GBJXRPIQJOAYNC-QWHCGFSZSA-N 0 0 216.284 1.337 10 30 BDEERN C=CCNc1ncc(C(=O)N[C@H]2C[C@H]2C)s1 ZINC000128590195 398288795 /nfs/dbraw/zinc/28/87/95/398288795.db2.gz UDNDHCUHVVWALC-SFYZADRCSA-N 0 0 237.328 1.879 10 30 BDEERN N#Cc1nc(OC(F)(F)F)ccc1[N+](=O)[O-] ZINC000309208792 342911110 /nfs/dbraw/zinc/91/11/10/342911110.db2.gz DYXLOEBNNOHYBH-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN CC[C@@H]1C[C@H]1Nc1snc(N)c1C#N ZINC000233920259 342900794 /nfs/dbraw/zinc/90/07/94/342900794.db2.gz IXEUIEJCLSEZAB-IYSWYEEDSA-N 0 0 208.290 1.807 10 30 BDEERN CC(C)C[C@@H](C=O)N1C(=O)c2ccccc2C1=O ZINC000011974683 343040445 /nfs/dbraw/zinc/04/04/45/343040445.db2.gz IUHQSHUUXCBZPL-JTQLQIEISA-N 0 0 245.278 1.896 10 30 BDEERN CC(=O)N/C(C)=C\C(=O)c1ccccc1 ZINC000064624989 349774740 /nfs/dbraw/zinc/77/47/40/349774740.db2.gz LIXULBRIODGJKN-HJWRWDBZSA-N 0 0 203.241 1.909 10 30 in-vitro BDEERN C[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000043522907 343124806 /nfs/dbraw/zinc/12/48/06/343124806.db2.gz ZJBXCANGFSJSTM-ZETCQYMHSA-N 0 0 213.233 1.511 10 30 BDEERN Cc1nnc(NCC[C@@H]2CCCO2)c(C#N)c1C ZINC000029522335 343143074 /nfs/dbraw/zinc/14/30/74/343143074.db2.gz CXFOJJZBNBXRMO-NSHDSACASA-N 0 0 246.314 1.946 10 30 BDEERN CCOC(=O)C#Cc1cc(OC)cc(OC)c1 ZINC000095631990 343154502 /nfs/dbraw/zinc/15/45/02/343154502.db2.gz TWXCYGCQXUMUNW-UHFFFAOYSA-N 0 0 234.251 1.618 10 30 BDEERN Cc1nnc([C@H](C)N[C@@H]2CCC[C@H]2C#N)o1 ZINC000393813836 259356927 /nfs/dbraw/zinc/35/69/27/259356927.db2.gz TYGSEPHXNIEGNA-UJNFCWOMSA-N 0 0 220.276 1.721 10 30 BDEERN Cc1ccsc1C(=O)N1CCN(C)[C@H](C#N)C1 ZINC000274594982 136285296 /nfs/dbraw/zinc/28/52/96/136285296.db2.gz JWHQUVQDENARDX-SNVBAGLBSA-N 0 0 249.339 1.336 10 30 BDEERN C#CCNC(=O)[C@H](C)Oc1cccc(C#N)c1 ZINC000020363238 166184413 /nfs/dbraw/zinc/18/44/13/166184413.db2.gz HGMYDVRCPIPRBA-JTQLQIEISA-N 0 0 228.251 1.075 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)N1CCCO1 ZINC000329667263 136355700 /nfs/dbraw/zinc/35/57/00/136355700.db2.gz QMEDVAYLRGSNBH-IUCAKERBSA-N 0 0 209.249 1.230 10 30 BDEERN C=CCN1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000105864502 136363412 /nfs/dbraw/zinc/36/34/12/136363412.db2.gz BUBKGPOSEMOPAC-JTQLQIEISA-N 0 0 236.319 1.243 10 30 BDEERN Cn1nccc1CN[C@H]1CCCC[C@H]1C#N ZINC000070904812 343564307 /nfs/dbraw/zinc/56/43/07/343564307.db2.gz GJZAHIHRTOAHCJ-JQWIXIFHSA-N 0 0 218.304 1.592 10 30 BDEERN N#Cc1ncc([N+](=O)[O-])cc1OC(F)(F)F ZINC000309509024 343644243 /nfs/dbraw/zinc/64/42/43/343644243.db2.gz NUQCRXAKEAODJD-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN COC(=O)C[C@H](c1ccc(F)cc1)[C@H]1CO1 ZINC000205372906 343625723 /nfs/dbraw/zinc/62/57/23/343625723.db2.gz ANSLVAGBGQLZQX-GHMZBOCLSA-N 0 0 224.231 1.871 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000408456490 133497363 /nfs/dbraw/zinc/49/73/63/133497363.db2.gz IXKWHEMMJLHEAI-WCBMZHEXSA-N 0 0 213.244 1.452 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@]2(Cl)C(=O)OC ZINC000300024830 537801423 /nfs/dbraw/zinc/80/14/23/537801423.db2.gz GWJTZPFPGQNBMI-FBIMIBRVSA-N 0 0 248.706 1.843 10 30 BDEERN C#CCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000215092357 349857308 /nfs/dbraw/zinc/85/73/08/349857308.db2.gz NDUFZCIDKWZPNM-UHFFFAOYSA-N 0 0 245.665 1.739 10 30 BDEERN CCOc1cccc2c1CCN2C(=O)CC#N ZINC000409428009 343802547 /nfs/dbraw/zinc/80/25/47/343802547.db2.gz LTULZGGQMIEEAF-UHFFFAOYSA-N 0 0 230.267 1.888 10 30 BDEERN C[C@H](NC(=O)C#CBr)c1ccco1 ZINC000306492842 343791784 /nfs/dbraw/zinc/79/17/84/343791784.db2.gz QNZKAEWGIJBEOP-ZETCQYMHSA-N 0 0 242.072 1.813 10 30 BDEERN C[C@H]1CCCN(C(=O)C#CBr)[C@H]1C ZINC000306484029 343824648 /nfs/dbraw/zinc/82/46/48/343824648.db2.gz FVQRSOHWEBNGFM-IUCAKERBSA-N 0 0 244.132 1.989 10 30 BDEERN CC(F)(F)C1CCN(C(=O)CC#N)CC1 ZINC000409433132 343826636 /nfs/dbraw/zinc/82/66/36/343826636.db2.gz XLUJXKTYTMVAOX-UHFFFAOYSA-N 0 0 216.231 1.794 10 30 BDEERN CCCCCCCCN1CCOC[C@H]1C(N)=O ZINC000179725030 346995107 /nfs/dbraw/zinc/99/51/07/346995107.db2.gz XJQCRAMGBCZXBD-LBPRGKRZSA-N 0 0 242.363 1.533 10 30 BDEERN C#C[C@H]1CC12CN(C(=O)OC(C)(C)C)C2 ZINC000409432962 343828872 /nfs/dbraw/zinc/82/88/72/343828872.db2.gz QSPAKAROSUPJKY-VIFPVBQESA-N 0 0 207.273 1.877 10 30 BDEERN N#CCc1cn(CCF)nc1-c1cccnc1 ZINC000409439032 343846526 /nfs/dbraw/zinc/84/65/26/343846526.db2.gz NSMQRBDMKYGFSS-UHFFFAOYSA-N 0 0 230.246 1.981 10 30 BDEERN C#CCn1ccn2nc(C3CC3)c(C#N)c12 ZINC000409439521 343847291 /nfs/dbraw/zinc/84/72/91/343847291.db2.gz RUQWYLBBHBLVFY-UHFFFAOYSA-N 0 0 210.240 1.518 10 30 BDEERN C#CCn1nc(C(F)(F)F)c2c1CCOC2 ZINC000409439532 343847510 /nfs/dbraw/zinc/84/75/10/343847510.db2.gz PNQRLKPEQIRZRF-UHFFFAOYSA-N 0 0 230.189 1.608 10 30 BDEERN C#CCn1cc(CC#N)c(-c2cccnc2)n1 ZINC000409437841 343848884 /nfs/dbraw/zinc/84/88/84/343848884.db2.gz JFZDJODXBKFUPK-UHFFFAOYSA-N 0 0 222.251 1.644 10 30 BDEERN N#CCn1cc(C#N)c(-c2ccccn2)n1 ZINC000409437865 343849058 /nfs/dbraw/zinc/84/90/58/343849058.db2.gz JKWPEPMPJHHAGN-UHFFFAOYSA-N 0 0 209.212 1.340 10 30 BDEERN N#CCc1cc(C(F)(F)F)nn1CCF ZINC000409443919 343863502 /nfs/dbraw/zinc/86/35/02/343863502.db2.gz WPPLOLZGLKBJDD-UHFFFAOYSA-N 0 0 221.157 1.937 10 30 BDEERN N#CCc1cc(-c2ccccn2)nn1CCF ZINC000409442801 343864743 /nfs/dbraw/zinc/86/47/43/343864743.db2.gz ASOJMVUCSXCNLJ-UHFFFAOYSA-N 0 0 230.246 1.981 10 30 BDEERN C[C@H]1OCC[C@]1(C)NC(=O)C#CBr ZINC000306980788 343893082 /nfs/dbraw/zinc/89/30/82/343893082.db2.gz HFTGOAFJFHKJSM-APPZFPTMSA-N 0 0 246.104 1.026 10 30 BDEERN CC[C@@]1(C)C[C@@H]1NC(=O)C#CBr ZINC000307504889 343942991 /nfs/dbraw/zinc/94/29/91/343942991.db2.gz PTHPVHNCCIEARN-CBAPKCEASA-N 0 0 230.105 1.647 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)N1CCCC1 ZINC000091968378 343952048 /nfs/dbraw/zinc/95/20/48/343952048.db2.gz HOPFCNONBWKMPS-NXEZZACHSA-N 0 0 207.277 1.484 10 30 BDEERN CCN(CC)c1ncc(C#N)c(Cl)n1 ZINC000306351973 344127442 /nfs/dbraw/zinc/12/74/42/344127442.db2.gz YNXNIZYBPYPCAR-UHFFFAOYSA-N 0 0 210.668 1.848 10 30 BDEERN N#CCC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000082275241 344153087 /nfs/dbraw/zinc/15/30/87/344153087.db2.gz KPVOAYBXODFKDD-UHFFFAOYSA-N 0 0 218.260 1.029 10 30 BDEERN N#Cc1nccc(-c2cncnc2)c1F ZINC000218499588 344239128 /nfs/dbraw/zinc/23/91/28/344239128.db2.gz KKMSPFHNUMBPHT-UHFFFAOYSA-N 0 0 200.176 1.549 10 30 BDEERN C=C[C@H](C)Nc1nn2c(nccc2=O)s1 ZINC000129260141 344211992 /nfs/dbraw/zinc/21/19/92/344211992.db2.gz OHFPKCBFAFQZSD-LURJTMIESA-N 0 0 222.273 1.137 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@@H]2C#N)n2ncnc2n1 ZINC000408327637 344508313 /nfs/dbraw/zinc/50/83/13/344508313.db2.gz FPUCQZAENXGDBP-ZJUUUORDSA-N 0 0 242.286 1.537 10 30 BDEERN O=[N+]([O-])c1ccccc1/C=N/N1CCOCC1 ZINC000003159448 344520686 /nfs/dbraw/zinc/52/06/86/344520686.db2.gz WOHFMHNNHDNTKL-FMIVXFBMSA-N 0 0 235.243 1.261 10 30 BDEERN N#Cc1nc2ccc(N)c(C#N)c2s1 ZINC000220848536 344603900 /nfs/dbraw/zinc/60/39/00/344603900.db2.gz IOKGSBLCHJSDRC-UHFFFAOYSA-N 0 0 200.226 1.622 10 30 BDEERN C#CC[C@H](C(=O)[O-])[NH+]1CC2(C1)CCCC2 ZINC000128056736 344727963 /nfs/dbraw/zinc/72/79/63/344727963.db2.gz WEGXURSKSZGBKA-SNVBAGLBSA-N 0 0 207.273 1.339 10 30 BDEERN C[C@@H]1SCC[C@@]1(C#N)N1CCOCC1 ZINC000235328893 344885223 /nfs/dbraw/zinc/88/52/23/344885223.db2.gz UTUNYGKXBGKFMT-UWVGGRQHSA-N 0 0 212.318 1.106 10 30 BDEERN C[C@H](S)C(=O)N1CCCSCC1 ZINC000235548592 344937703 /nfs/dbraw/zinc/93/77/03/344937703.db2.gz CFPGDZYXIXPAPZ-ZETCQYMHSA-N 0 0 205.348 1.270 10 30 BDEERN Cc1occc1S[C@@H](C)/C(N)=N/O ZINC000235588141 344948380 /nfs/dbraw/zinc/94/83/80/344948380.db2.gz YRAFHMNQOAVQAT-LURJTMIESA-N 0 0 200.263 1.815 10 30 BDEERN N#Cc1nc(OC(F)(F)F)ccc1CO ZINC000238726756 344994074 /nfs/dbraw/zinc/99/40/74/344994074.db2.gz JMYCASSHTVVTHO-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)N[C@H](C)CC#N ZINC000408269925 344999310 /nfs/dbraw/zinc/99/93/10/344999310.db2.gz MPAJRFCOJYSUGK-MXWKQRLJSA-N 0 0 224.304 1.466 10 30 BDEERN C[C@@H](NC(=O)CC(C)(C)C#N)[C@H]1CCCO1 ZINC000408274616 345014090 /nfs/dbraw/zinc/01/40/90/345014090.db2.gz MLNUNARELUGOEM-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN N#Cc1ccc(C(=O)NCC[C@@H]2CCCO2)cc1 ZINC000044315656 345020171 /nfs/dbraw/zinc/02/01/71/345020171.db2.gz YNARSLQYKKIBLV-ZDUSSCGKSA-N 0 0 244.294 1.857 10 30 BDEERN COc1ccc(C#N)c(C(F)(F)F)n1 ZINC000238340662 345025950 /nfs/dbraw/zinc/02/59/50/345025950.db2.gz RRJCKIGMSYZSPY-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN COc1cnc(C#N)cc1OC(F)(F)F ZINC000238391342 345038497 /nfs/dbraw/zinc/03/84/97/345038497.db2.gz ITYYCXFPINHJII-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN Cc1ccc(S(=O)(=O)OCC[C@@H](C)O)cc1 ZINC000039422812 178826756 /nfs/dbraw/zinc/82/67/56/178826756.db2.gz HELSCPRKLIJMBU-SNVBAGLBSA-N 0 0 244.312 1.471 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cc(N)n1 ZINC000238704352 345114027 /nfs/dbraw/zinc/11/40/27/345114027.db2.gz MQJOMJNSMFSTFK-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#C[C@H]1CCC[C@@H]1Nc1ccnc(C2CC2)n1 ZINC000408328722 345179247 /nfs/dbraw/zinc/17/92/47/345179247.db2.gz KJJBXTMVBJBVBT-MNOVXSKESA-N 0 0 228.299 1.880 10 30 BDEERN N#CCc1c(C#N)nccc1OC(F)(F)F ZINC000390119947 345243578 /nfs/dbraw/zinc/24/35/78/345243578.db2.gz FENFQUSAOQCERT-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN Cn1cnc([N+](=O)[O-])c1N[C@@H]1CCC[C@H]1C#N ZINC000408329828 345192364 /nfs/dbraw/zinc/19/23/64/345192364.db2.gz ORVVZZNPWKTZTH-JGVFFNPUSA-N 0 0 235.247 1.432 10 30 BDEERN CN1CCN(C(=O)C2=CCCCC2)C[C@@H]1C#N ZINC000275969403 133549895 /nfs/dbraw/zinc/54/98/95/133549895.db2.gz LNUMRDXZLIVKDJ-LBPRGKRZSA-N 0 0 233.315 1.153 10 30 BDEERN O=C1[C@H](CS)NC(=S)N1c1ccccc1 ZINC000034140468 345817663 /nfs/dbraw/zinc/81/76/63/345817663.db2.gz SYBIURCWIDMROI-QMMMGPOBSA-N 0 0 238.337 1.206 10 30 BDEERN O=C(CCCCCc1ccccc1)C(=O)NO ZINC000138475355 345771317 /nfs/dbraw/zinc/77/13/17/345771317.db2.gz ZYHDCKLKKIFAGH-UHFFFAOYSA-N 0 0 235.283 1.864 10 30 BDEERN CNC(=O)ON=C[C@@]1(C)SC[C@@H](C)S1 ZINC000257351642 345773499 /nfs/dbraw/zinc/77/34/99/345773499.db2.gz GHFMMRFMDHDOBP-SVRRBLITSA-N 0 0 234.346 1.913 10 30 BDEERN O=C(N[C@H]1CCC[C@@H]2O[C@@H]21)c1ccccc1 ZINC000219336303 345858787 /nfs/dbraw/zinc/85/87/87/345858787.db2.gz POBAQIRITDHXTL-SDDRHHMPSA-N 0 0 217.268 1.736 10 30 BDEERN CCCCN=C1NC(=N)c2ccccc21 ZINC000141000325 345827744 /nfs/dbraw/zinc/82/77/44/345827744.db2.gz BREFBWRJXTYCLE-UHFFFAOYSA-N 0 0 201.273 1.952 10 30 BDEERN COC(=O)NCc1cc(C#N)ccc1C ZINC000143250613 345865151 /nfs/dbraw/zinc/86/51/51/345865151.db2.gz GJNYFRGIZBBKFC-UHFFFAOYSA-N 0 0 204.229 1.723 10 30 BDEERN Cn1nccc1[C@@]12CCC(F)(F)C[C@@H]1O2 ZINC000144165047 345917832 /nfs/dbraw/zinc/91/78/32/345917832.db2.gz MMHFDZQGWNAUJN-WPRPVWTQSA-N 0 0 214.215 1.833 10 30 BDEERN O=CCc1cccnc1N1CCCCC1=O ZINC000146915506 345992367 /nfs/dbraw/zinc/99/23/67/345992367.db2.gz KKARSZRGEJRQIU-UHFFFAOYSA-N 0 0 218.256 1.340 10 30 BDEERN CC[C@](C)(C#N)C(=O)NCC[C@@H]1CCCO1 ZINC000136226629 346174039 /nfs/dbraw/zinc/17/40/39/346174039.db2.gz YTZHEMVXDGZJHM-CMPLNLGQSA-N 0 0 224.304 1.612 10 30 BDEERN Cc1cccc(C(=O)N(CCC#N)C2CC2)n1 ZINC000042359077 179006273 /nfs/dbraw/zinc/00/62/73/179006273.db2.gz XGCMPHBEJDGDKV-UHFFFAOYSA-N 0 0 229.283 1.908 10 30 BDEERN N/C(=N/O)c1ccc(N)c(Br)c1 ZINC000236322738 346226170 /nfs/dbraw/zinc/22/61/70/346226170.db2.gz UOHJTNZWBOXTDY-UHFFFAOYSA-N 0 0 230.065 1.126 10 30 BDEERN N#Cc1ccc(CO)c(OC(F)(F)F)c1 ZINC000167427047 346247350 /nfs/dbraw/zinc/24/73/50/346247350.db2.gz GMADQEWLDJUDNR-UHFFFAOYSA-N 0 0 217.146 1.949 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)C1(C#N)CCCCC1 ZINC000052290377 346305678 /nfs/dbraw/zinc/30/56/78/346305678.db2.gz CLKARKIYLGPVLE-ZJUUUORDSA-N 0 0 206.289 1.985 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC[C@H](O)C(F)(F)F ZINC000300354409 346340580 /nfs/dbraw/zinc/34/05/80/346340580.db2.gz GPNFUQTXMSRXEL-YIZRAAEISA-N 0 0 236.237 1.582 10 30 BDEERN Cc1cccc(N)c1C(=O)N(C)CCC#N ZINC000019833366 179119723 /nfs/dbraw/zinc/11/97/23/179119723.db2.gz NDWZICPVFRJHPE-UHFFFAOYSA-N 0 0 217.272 1.563 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000308173927 346718871 /nfs/dbraw/zinc/71/88/71/346718871.db2.gz ZEEAUAJSSHUHMK-PSASIEDQSA-N 0 0 232.287 1.500 10 30 BDEERN CN[C@@]1(C#N)Cc2ccc(Cl)cc2C1 ZINC000168094980 346726201 /nfs/dbraw/zinc/72/62/01/346726201.db2.gz QKZGIQHTPBVMNN-NSHDSACASA-N 0 0 206.676 1.920 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CSC1 ZINC000601275718 347136298 /nfs/dbraw/zinc/13/62/98/347136298.db2.gz DBDPGMYEFFOFPH-IONNQARKSA-N 0 0 210.302 1.158 10 30 BDEERN C=CCCC(=O)N1CCC[C@]1(C)C(=O)OC ZINC000187636430 347260836 /nfs/dbraw/zinc/26/08/36/347260836.db2.gz ACQGIMDGOGFEJU-GFCCVEGCSA-N 0 0 225.288 1.507 10 30 BDEERN Cc1ccc([C@H]2CN(CC#N)CCO2)o1 ZINC000158837007 136730961 /nfs/dbraw/zinc/73/09/61/136730961.db2.gz MKLPPDCUSGNYNZ-LLVKDONJSA-N 0 0 206.245 1.485 10 30 BDEERN C[C@@H]1C[C@H](C)CCN(S(=O)(=O)CCC#N)C1 ZINC000336268992 136746467 /nfs/dbraw/zinc/74/64/67/136746467.db2.gz DDMZQWAOQQMTFN-GHMZBOCLSA-N 0 0 244.360 1.598 10 30 BDEERN CC[N@@H+](Cc1ccccc1)C[C@H](C)/C(N)=N/O ZINC000036678383 347435917 /nfs/dbraw/zinc/43/59/17/347435917.db2.gz FGQKXQCPPCFTHD-NSHDSACASA-N 0 0 235.331 1.891 10 30 BDEERN N#C[C@@H](c1c[nH]cn1)N1CCOc2ccccc21 ZINC000200216434 347801988 /nfs/dbraw/zinc/80/19/88/347801988.db2.gz LXUZNQFJGZABSR-LBPRGKRZSA-N 0 0 240.266 1.873 10 30 BDEERN CN[C@@]1(C#N)CCCN(Cc2ccccc2)C1 ZINC000036904579 347970120 /nfs/dbraw/zinc/97/01/20/347970120.db2.gz LVMYNVKGKLKCST-CQSZACIVSA-N 0 0 229.327 1.764 10 30 BDEERN CC[C@H](NCc1csc(C#N)c1)C(=O)OC ZINC000669381586 537995563 /nfs/dbraw/zinc/99/55/63/537995563.db2.gz OMSNTJUBSNLNRK-JTQLQIEISA-N 0 0 238.312 1.661 10 30 BDEERN CCN(C(C)=O)c1nc(CS)cs1 ZINC000725244774 537997170 /nfs/dbraw/zinc/99/71/70/537997170.db2.gz BBEVJJQHSKPMOE-UHFFFAOYSA-N 0 0 216.331 1.946 10 30 BDEERN CC(C)(C)OC(=O)Nc1cnccc1C#CCO ZINC000038219041 348116853 /nfs/dbraw/zinc/11/68/53/348116853.db2.gz IVTMEUQULHOXHI-UHFFFAOYSA-N 0 0 248.282 1.772 10 30 BDEERN Cn1ncc(C#C[Si](C)(C)C)c(Cl)c1=O ZINC000197303565 348197385 /nfs/dbraw/zinc/19/73/85/348197385.db2.gz WMGHKJKWLMFRHF-UHFFFAOYSA-N 0 0 240.766 1.663 10 30 BDEERN CCn1c(C)nnc1CN1CCC[C@@H](CC#N)C1 ZINC000595615419 348289052 /nfs/dbraw/zinc/28/90/52/348289052.db2.gz QWCLTXAZEBZOHL-LBPRGKRZSA-N 0 0 247.346 1.732 10 30 BDEERN CC(C)N1CC[C@H](N[C@H]2CCCC[C@@H]2C#N)C1=O ZINC000595696189 348306462 /nfs/dbraw/zinc/30/64/62/348306462.db2.gz AHUNMKSZFGSBBG-AGIUHOORSA-N 0 0 249.358 1.668 10 30 BDEERN CCN1CC[C@H](N[C@H]2CCCC[C@H]2C#N)C1=O ZINC000595689227 348314883 /nfs/dbraw/zinc/31/48/83/348314883.db2.gz KNRHWQNNJAKBGL-SRVKXCTJSA-N 0 0 235.331 1.279 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)[C@H](C#N)c1cccnc1 ZINC000251690072 362898429 /nfs/dbraw/zinc/89/84/29/362898429.db2.gz AUHYABRRQGHRNY-DVVUODLYSA-N 0 0 200.241 1.914 10 30 BDEERN CCOC(=O)C#C[C@@H](O)c1ccc(Cl)cc1 ZINC000198949559 349044649 /nfs/dbraw/zinc/04/46/49/349044649.db2.gz PWANFUPVDXWNMO-LLVKDONJSA-N 0 0 238.670 1.940 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCOC[C@@H]2O)cc1 ZINC000599177991 349120755 /nfs/dbraw/zinc/12/07/55/349120755.db2.gz BTZDWODQYZXYBX-NEPJUHHUSA-N 0 0 218.256 1.120 10 30 BDEERN CCOC(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000616578668 349125724 /nfs/dbraw/zinc/12/57/24/349125724.db2.gz YAKPTGMJVMEASX-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN Cc1csc(NC(=O)CC#N)c1C#N ZINC000075605943 179785150 /nfs/dbraw/zinc/78/51/50/179785150.db2.gz GCWYRMPTZREEFF-UHFFFAOYSA-N 0 0 205.242 1.780 10 30 BDEERN SCc1noc2c1CN(C1CC1)CC2 ZINC000725252820 538034893 /nfs/dbraw/zinc/03/48/93/538034893.db2.gz QSGHUOKYQJUBCT-UHFFFAOYSA-N 0 0 210.302 1.625 10 30 BDEERN CC[C@@H](OS(C)(=O)=O)c1cccc(C#N)c1 ZINC000216620986 350007021 /nfs/dbraw/zinc/00/70/21/350007021.db2.gz YZARNHVNBOHIPF-LLVKDONJSA-N 0 0 239.296 1.986 10 30 BDEERN NC(=O)c1ccccc1NC1=CC(=O)CCC1 ZINC000616590666 350013873 /nfs/dbraw/zinc/01/38/73/350013873.db2.gz JNBIYLRLTDHLAO-UHFFFAOYSA-N 0 0 230.267 1.834 10 30 BDEERN CCOC(C#C[C@@H]1CCC[C@H]1O)OCC ZINC000725254163 538043703 /nfs/dbraw/zinc/04/37/03/538043703.db2.gz OMZFMGQNHXCIFK-WDEREUQCSA-N 0 0 212.289 1.550 10 30 BDEERN C=CC[C@@H](CO)NCc1csc(COC)n1 ZINC000390502037 538047292 /nfs/dbraw/zinc/04/72/92/538047292.db2.gz VEIYJCIGUCGNHK-VIFPVBQESA-N 0 0 242.344 1.316 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000127876841 191008739 /nfs/dbraw/zinc/00/87/39/191008739.db2.gz XUTLGSWDDNUVQE-VWYCJHECSA-N 0 0 224.304 1.562 10 30 BDEERN C=C1C(=O)N(c2ccc(OC)cc2)[C@@H]1C ZINC000038974244 350114110 /nfs/dbraw/zinc/11/41/10/350114110.db2.gz FYVASBTTZLNNPE-SECBINFHSA-N 0 0 203.241 1.987 10 30 BDEERN C#CCOP(=O)(OCC#C)OCC#C ZINC000039419974 350115809 /nfs/dbraw/zinc/11/58/09/350115809.db2.gz FCTINJHSYHFASK-UHFFFAOYSA-N 0 0 212.141 1.044 10 30 BDEERN N#CC1(C(=O)N[C@H]2CCC[C@@H](O)C2)CCCC1 ZINC000604439429 350134025 /nfs/dbraw/zinc/13/40/25/350134025.db2.gz LURUPFGEORQZLL-WDEREUQCSA-N 0 0 236.315 1.490 10 30 BDEERN Cn1nccc1C1=NN(CCC#N)C(=S)C1 ZINC000725256959 538062273 /nfs/dbraw/zinc/06/22/73/538062273.db2.gz DUHJYCFTSTZDRH-UHFFFAOYSA-N 0 0 233.300 1.486 10 30 BDEERN CC[C@H](N[C@@H]1CCCC[C@H]1C#N)C(=O)OC ZINC000304554909 350162287 /nfs/dbraw/zinc/16/22/87/350162287.db2.gz VABGZKKWWPWCAG-GARJFASQSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1nc2ccccc2n1C[C@@H](C)/C(N)=N/O ZINC000036987096 180104580 /nfs/dbraw/zinc/10/45/80/180104580.db2.gz JSLWJNYZPQHDCG-MRVPVSSYSA-N 0 0 232.287 1.727 10 30 BDEERN Cc1nc[nH]c1CN=Nc1ccc(Cl)nn1 ZINC000004276920 180120209 /nfs/dbraw/zinc/12/02/09/180120209.db2.gz CQQUBSLJCRPTDJ-YIXHJXPBSA-N 0 0 236.666 1.608 10 30 BDEERN C/C=C/C(=O)CN(C)C(=O)OC(C)(C)C ZINC000220262128 350168312 /nfs/dbraw/zinc/16/83/12/350168312.db2.gz ZTHGJLKWTDATOY-VOTSOKGWSA-N 0 0 213.277 1.999 10 30 BDEERN O=C(c1ccccc1)c1c2[nH]ccn2ccc1=O ZINC000100721783 191063570 /nfs/dbraw/zinc/06/35/70/191063570.db2.gz HRZJMORTZYONCG-GFCCVEGCSA-N 0 0 238.246 1.903 10 30 BDEERN CN(C)c1ccc(/C=N/O)cc1[N+](=O)[O-] ZINC000105627590 191068047 /nfs/dbraw/zinc/06/80/47/191068047.db2.gz YUMCLIQOJIWPEI-UXBLZVDNSA-N 0 0 209.205 1.469 10 30 BDEERN Cc1cnc(N[C@H]2CCC[C@@H]2C#N)nc1 ZINC000309210006 350191832 /nfs/dbraw/zinc/19/18/32/350191832.db2.gz SQATZAPAVLQUPM-ZJUUUORDSA-N 0 0 202.261 1.889 10 30 BDEERN Cc1nccn1CCOc1ccc(N)cc1C#N ZINC000049329282 180262282 /nfs/dbraw/zinc/26/22/82/180262282.db2.gz SHLSCKCXIVDZFI-UHFFFAOYSA-N 0 0 242.282 1.724 10 30 BDEERN C=C(F)[C@@]1(CC(=O)[O-])C[NH+]2CCC1CC2 ZINC000725260634 538082638 /nfs/dbraw/zinc/08/26/38/538082638.db2.gz WKDJXSKKRWUUHJ-LLVKDONJSA-N 0 0 213.252 1.656 10 30 BDEERN Cc1nccn1Cc1ccc(C#CCO)cc1F ZINC000049619074 180268506 /nfs/dbraw/zinc/26/85/06/180268506.db2.gz ZPVREIFGBIZVEW-UHFFFAOYSA-N 0 0 244.269 1.723 10 30 BDEERN Cc1nccn1Cc1ccc(/C(N)=N/O)cc1F ZINC000019507860 180268663 /nfs/dbraw/zinc/26/86/63/180268663.db2.gz LLBQFTODWZQRIS-UHFFFAOYSA-N 0 0 248.261 1.473 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C)NC[C@@H](C)C#N ZINC000054181882 180346424 /nfs/dbraw/zinc/34/64/24/180346424.db2.gz CEZBPXHYAXMTSD-DTWKUNHWSA-N 0 0 220.320 1.847 10 30 BDEERN Cc1nn(C)c(Nc2ccccc2C#N)c1N ZINC000036749185 180360264 /nfs/dbraw/zinc/36/02/64/180360264.db2.gz AMRSRQGDWJRMHL-UHFFFAOYSA-N 0 0 227.271 1.926 10 30 BDEERN Cc1nn(C)c(NC2CC[NH+](C)CC2)c1C#N ZINC000111615480 180357718 /nfs/dbraw/zinc/35/77/18/180357718.db2.gz ZKJNPLXDQGETMT-UHFFFAOYSA-N 0 0 233.319 1.106 10 30 BDEERN Cc1nn(C)c(OC[C@H]2CCCCO2)c1C#N ZINC000104312492 180359492 /nfs/dbraw/zinc/35/94/92/180359492.db2.gz USYNCXLPOGIKAO-SNVBAGLBSA-N 0 0 235.287 1.548 10 30 BDEERN CCOCC1(C)CCN(C(=O)CC#N)CC1 ZINC000409432982 350477658 /nfs/dbraw/zinc/47/76/58/350477658.db2.gz LXXUALDGCQVWLC-UHFFFAOYSA-N 0 0 224.304 1.565 10 30 BDEERN CCCCCC(=O)N(CC)C[C@@H](C)/C(N)=N/O ZINC000042445836 168634139 /nfs/dbraw/zinc/63/41/39/168634139.db2.gz FMWNTGIIAYWKLS-SNVBAGLBSA-N 0 0 243.351 1.798 10 30 BDEERN Cc1nnc(S[C@H]2CCC[C@H]2C#N)n1C ZINC000071137175 180440622 /nfs/dbraw/zinc/44/06/22/180440622.db2.gz ZMIUCGWCMMWMQA-IUCAKERBSA-N 0 0 222.317 1.908 10 30 BDEERN CC(=O)N1CCOC[C@@H](c2ccc(C#N)cc2)C1 ZINC000616597802 350652948 /nfs/dbraw/zinc/65/29/48/350652948.db2.gz LMXFSJMRSPAEJQ-AWEZNQCLSA-N 0 0 244.294 1.521 10 30 BDEERN CC(=O)Cc1nc2ccccc2oc1=O ZINC000102879924 191118418 /nfs/dbraw/zinc/11/84/18/191118418.db2.gz WEAVOYWFPUXBBO-TWGQIWQCSA-N 0 0 203.197 1.490 10 30 BDEERN CC(C)Sc1ncncc1/C(N)=N/O ZINC000306673074 350817674 /nfs/dbraw/zinc/81/76/74/350817674.db2.gz MVGUUZHOZOSTAL-UHFFFAOYSA-N 0 0 212.278 1.072 10 30 BDEERN COC[C@H](O)CCNc1cc(C)nc(C)c1C#N ZINC000231563240 350835580 /nfs/dbraw/zinc/83/55/80/350835580.db2.gz QQORDCVOXVRWOZ-LLVKDONJSA-N 0 0 249.314 1.379 10 30 BDEERN O=C[C@@]1(Cc2cncs2)CCCOC1 ZINC000306697857 350847911 /nfs/dbraw/zinc/84/79/11/350847911.db2.gz CUHWGVWRALEQDY-JTQLQIEISA-N 0 0 211.286 1.681 10 30 BDEERN C=C(CC)CN1CC[S@@](=O)C[C@H]1C ZINC000306676330 350828608 /nfs/dbraw/zinc/82/86/08/350828608.db2.gz VWDSNUWPXFZFDJ-ZWNOBZJWSA-N 0 0 201.335 1.405 10 30 BDEERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ccc(C#N)s1 ZINC000230339414 350898435 /nfs/dbraw/zinc/89/84/35/350898435.db2.gz RJYFRTKVBGVHOI-XPUUQOCRSA-N 0 0 242.325 1.306 10 30 BDEERN CC[C@@H](C#N)C(=O)N[C@@H](C)c1ncc(C)o1 ZINC000231744865 351287904 /nfs/dbraw/zinc/28/79/04/351287904.db2.gz IQNMVQNSQCSUIM-IUCAKERBSA-N 0 0 221.260 1.710 10 30 BDEERN Cc1nnc(CN[C@@H]2CCC[C@H]2C#N)s1 ZINC000380003449 351317630 /nfs/dbraw/zinc/31/76/30/351317630.db2.gz ODDMRODHGWKZKS-DTWKUNHWSA-N 0 0 222.317 1.628 10 30 BDEERN N#CC1(NC2CC2)CCC2(CC1)OCCO2 ZINC000034973881 351369138 /nfs/dbraw/zinc/36/91/38/351369138.db2.gz HHOUKBBZXMIILT-UHFFFAOYSA-N 0 0 222.288 1.318 10 30 BDEERN O=C[C@@H](O)Cc1coc(Br)c1 ZINC000306958192 351381983 /nfs/dbraw/zinc/38/19/83/351381983.db2.gz VCSUPMGCCIWWCA-LURJTMIESA-N 0 0 219.034 1.144 10 30 BDEERN N#CCc1cc(O)cnc1C(F)(F)F ZINC000306933829 351359189 /nfs/dbraw/zinc/35/91/89/351359189.db2.gz GIIRUWQGDVSMQJ-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN CC1CCN(c2nccc(C#N)n2)CC1 ZINC000231895164 351441793 /nfs/dbraw/zinc/44/17/93/351441793.db2.gz CWAGCOKMICDPDB-UHFFFAOYSA-N 0 0 202.261 1.585 10 30 BDEERN O=CC[C@]1(O)CC[N@H+](Cc2ccccc2)C1 ZINC000307058206 351455122 /nfs/dbraw/zinc/45/51/22/351455122.db2.gz LXZVPLQGBHHYHS-CYBMUJFWSA-N 0 0 219.284 1.212 10 30 BDEERN C=C(Br)CNC(=O)C(=C)Cl ZINC000307137241 351494271 /nfs/dbraw/zinc/49/42/71/351494271.db2.gz WTIYUVPJAWCAOK-UHFFFAOYSA-N 0 0 224.485 1.764 10 30 BDEERN O=C(C#CBr)N[C@@H]1C[C@H]2C[C@H]2C1 ZINC000307121035 351489530 /nfs/dbraw/zinc/48/95/30/351489530.db2.gz IPFVJYAMPYJPJS-RNLVFQAGSA-N 0 0 228.089 1.257 10 30 BDEERN C[C@H]1CCN(C(=O)CS)CCS1 ZINC000307162248 351521398 /nfs/dbraw/zinc/52/13/98/351521398.db2.gz YBJCOYMJVVSBSW-ZETCQYMHSA-N 0 0 205.348 1.270 10 30 BDEERN O=C(C#CBr)NCCC1CC1 ZINC000307166133 351530806 /nfs/dbraw/zinc/53/08/06/351530806.db2.gz OCBHZVHJAHXCLP-UHFFFAOYSA-N 0 0 216.078 1.259 10 30 BDEERN CC1(C[C@]2(C=O)CCS(=O)(=O)C2)CCC1 ZINC000307164762 351531205 /nfs/dbraw/zinc/53/12/05/351531205.db2.gz HLKKQWVLHGDURX-NSHDSACASA-N 0 0 230.329 1.571 10 30 BDEERN C=C(C)C(=O)c1cnn(C)c1Br ZINC000307187940 351589825 /nfs/dbraw/zinc/58/98/25/351589825.db2.gz AONWWXWLZUJJBP-UHFFFAOYSA-N 0 0 229.077 1.941 10 30 BDEERN C#CC[C@@H](C)NC(=O)C1CC(F)(F)C1 ZINC000307254094 351788533 /nfs/dbraw/zinc/78/85/33/351788533.db2.gz WVUXNWZSCBTYFK-SSDOTTSWSA-N 0 0 201.216 1.560 10 30 BDEERN CC(C)n1cc([C@H]2CC[C@@H](C=O)O2)nn1 ZINC000307255039 351790747 /nfs/dbraw/zinc/79/07/47/351790747.db2.gz ZCELZFQYHDPYCX-WCBMZHEXSA-N 0 0 209.249 1.278 10 30 BDEERN C#C[C@H](NN)c1cc(Br)oc1C ZINC000307268767 351815576 /nfs/dbraw/zinc/81/55/76/351815576.db2.gz MGIIHQFQNVJSRV-ZETCQYMHSA-N 0 0 229.077 1.488 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@@H](SCC(N)=O)C1 ZINC000300878062 363092815 /nfs/dbraw/zinc/09/28/15/363092815.db2.gz YQRVGHZOHUYIKU-HLTSFMKQSA-N 0 0 212.318 1.533 10 30 BDEERN N#CCc1ncc(C(F)(F)F)cc1O ZINC000307300952 351925846 /nfs/dbraw/zinc/92/58/46/351925846.db2.gz JPIUQQMNHAWBTR-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN N#C[C@]1(Cc2ncccn2)CCCS1 ZINC000307331581 352047933 /nfs/dbraw/zinc/04/79/33/352047933.db2.gz ZJGXBFWMUSEQAX-SNVBAGLBSA-N 0 0 205.286 1.808 10 30 BDEERN CC(C)N(CC(N)=O)c1ccc(C#N)cc1F ZINC000042438886 187603226 /nfs/dbraw/zinc/60/32/26/187603226.db2.gz XVBNSQGJBDDBAO-UHFFFAOYSA-N 0 0 235.262 1.397 10 30 BDEERN N#Cc1cncc(F)c1Br ZINC000307341180 352089762 /nfs/dbraw/zinc/08/97/62/352089762.db2.gz UOXNZRQKDWZDMM-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN N#CCCNc1nnc(Br)s1 ZINC000307346835 352101291 /nfs/dbraw/zinc/10/12/91/352101291.db2.gz PIUBQOBHCZPLPO-UHFFFAOYSA-N 0 0 233.094 1.626 10 30 BDEERN N#Cc1ccc(Cn2ccc(N)n2)c(F)c1 ZINC000037418746 187597354 /nfs/dbraw/zinc/59/73/54/187597354.db2.gz LLHWKQOEQGBGBN-UHFFFAOYSA-N 0 0 216.219 1.524 10 30 BDEERN CS/C(=N/C#N)Oc1ccc(N)cc1 ZINC000073736731 187597509 /nfs/dbraw/zinc/59/75/09/187597509.db2.gz RRQULWBAFFAHTF-FMIVXFBMSA-N 0 0 207.258 1.848 10 30 BDEERN C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1 ZINC000101730109 187630422 /nfs/dbraw/zinc/63/04/22/187630422.db2.gz FIKBXMFWXNIKGV-QJEIIOHGSA-N 0 0 247.323 1.976 10 30 BDEERN N#C[C@@H](NCCCO)c1ccc(F)cc1 ZINC000019988784 187659620 /nfs/dbraw/zinc/65/96/20/187659620.db2.gz FPURFDRXMCSIJQ-LLVKDONJSA-N 0 0 208.236 1.362 10 30 BDEERN Cc1nc(N)sc1C(=O)N(C)CCC#N ZINC000055171058 187663543 /nfs/dbraw/zinc/66/35/43/187663543.db2.gz SNRAMSULOJYQDT-UHFFFAOYSA-N 0 0 224.289 1.019 10 30 BDEERN CCOc1cc(C#N)cc(Cl)c1OCCO ZINC000005953438 187711840 /nfs/dbraw/zinc/71/18/40/187711840.db2.gz UJSYTZQSCNCYKZ-UHFFFAOYSA-N 0 0 241.674 1.981 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(C)[C@H](C)OC ZINC000252939201 538103808 /nfs/dbraw/zinc/10/38/08/538103808.db2.gz HZTUQTLSAJUECV-LSJOCFKGSA-N 0 0 216.277 1.522 10 30 BDEERN C[C@@](O)(C=O)c1c(F)cccc1Cl ZINC000307447678 352603028 /nfs/dbraw/zinc/60/30/28/352603028.db2.gz JEGLBFFISYNTIC-SECBINFHSA-N 0 0 202.612 1.886 10 30 BDEERN O=C(C#CBr)N[C@@H]1CC[C@H](F)C1 ZINC000307539422 352643608 /nfs/dbraw/zinc/64/36/08/352643608.db2.gz QFTFAQCHYHGNAN-NKWVEPMBSA-N 0 0 234.068 1.349 10 30 BDEERN CN(O)C(=O)c1cccnc1Br ZINC000307554219 352648791 /nfs/dbraw/zinc/64/87/91/352648791.db2.gz GNDPUTWCJPKYDT-UHFFFAOYSA-N 0 0 231.049 1.305 10 30 BDEERN N#CCc1cc(=O)c(C(F)(F)F)c[nH]1 ZINC000307622129 352692541 /nfs/dbraw/zinc/69/25/41/352692541.db2.gz KMABNCPOCBNJMR-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN CC[C@H](S)C(=O)N1CCSC[C@@H]1C ZINC000307754617 353129944 /nfs/dbraw/zinc/12/99/44/353129944.db2.gz ZUYQSJDLAMZDQD-YUMQZZPRSA-N 0 0 219.375 1.659 10 30 BDEERN CC#CCNc1cc(Cl)nc2ncnn21 ZINC000229323093 353120570 /nfs/dbraw/zinc/12/05/70/353120570.db2.gz VHBOSVHEJFECKU-UHFFFAOYSA-N 0 0 221.651 1.213 10 30 BDEERN CC(C)[C@H](S)C(=O)NC1(C)CCC1 ZINC000232716200 353268366 /nfs/dbraw/zinc/26/83/66/353268366.db2.gz QLFHLMXDCBHRRQ-QMMMGPOBSA-N 0 0 201.335 2.000 10 30 BDEERN C=C(C(=O)OCC)[C@H](O)c1ccccc1F ZINC000019836213 188232559 /nfs/dbraw/zinc/23/25/59/188232559.db2.gz AGSNUDLTNCGDQH-NSHDSACASA-N 0 0 224.231 1.978 10 30 BDEERN Cc1cc(C#N)cc(N2CC(n3cccn3)C2)n1 ZINC000367731262 188247000 /nfs/dbraw/zinc/24/70/00/188247000.db2.gz WBXQSRFFWGFGRR-UHFFFAOYSA-N 0 0 239.282 1.520 10 30 BDEERN CC1=C(C(=O)N2CCN(C)[C@@H](C#N)C2)CCC1 ZINC000336606313 535218273 /nfs/dbraw/zinc/21/82/73/535218273.db2.gz GTOJFNHXECJHTI-NSHDSACASA-N 0 0 233.315 1.153 10 30 BDEERN C=CCN1C(=S)N=NC1c1cnn(C)c1 ZINC000040539346 188256671 /nfs/dbraw/zinc/25/66/71/188256671.db2.gz SKQWMENLHUJRIP-UHFFFAOYSA-N 0 0 221.289 1.153 10 30 BDEERN CC(C)(C)[C@@H](O)CNC(=O)C#Cc1ccccc1 ZINC000269629177 188261647 /nfs/dbraw/zinc/26/16/47/188261647.db2.gz VUTSYJKDUKRQTI-ZDUSSCGKSA-N 0 0 245.322 1.561 10 30 BDEERN C=C[C@@H](C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000082289480 188270908 /nfs/dbraw/zinc/27/09/08/188270908.db2.gz HBLDRSWDFRYAHK-SECBINFHSA-N 0 0 221.281 1.906 10 30 BDEERN C=C[C@H](O)[C@H](C)NC(=O)OC(C)(C)C ZINC000036448611 188278651 /nfs/dbraw/zinc/27/86/51/188278651.db2.gz WWOUESJNBBFXKX-YUMQZZPRSA-N 0 0 201.266 1.447 10 30 BDEERN N#C[C@@]1(N2CCOCC2)CCc2ccccc2C1 ZINC000037515868 188287403 /nfs/dbraw/zinc/28/74/03/188287403.db2.gz MBGWLYYSLDSLNG-OAHLLOKOSA-N 0 0 242.322 1.770 10 30 BDEERN C=CCn1nc(C)c(CC(=O)n2ccnc2)c1C ZINC000073712135 188288520 /nfs/dbraw/zinc/28/85/20/188288520.db2.gz DFPCISWCXIFNCJ-UHFFFAOYSA-N 0 0 244.298 1.765 10 30 BDEERN C=C(Br)Cn1cc(C=O)cn1 ZINC000073711501 188288672 /nfs/dbraw/zinc/28/86/72/188288672.db2.gz GLLUKCXNIKFNQN-UHFFFAOYSA-N 0 0 215.050 1.604 10 30 BDEERN CC(C)CNC(=O)CN(CCC#N)C(C)C ZINC000042530776 188293572 /nfs/dbraw/zinc/29/35/72/188293572.db2.gz KHCGZJLICPBKGG-UHFFFAOYSA-N 0 0 225.336 1.383 10 30 BDEERN CC(C)N(CC1CC1)c1cc(/C(N)=N/O)ccn1 ZINC000042583615 188293580 /nfs/dbraw/zinc/29/35/80/188293580.db2.gz YYYNIKCEJASIEK-UHFFFAOYSA-N 0 0 248.330 1.801 10 30 BDEERN CC(C)N(CC/C(N)=N/O)C(=O)NC(C)(C)C ZINC000042529823 188293583 /nfs/dbraw/zinc/29/35/83/188293583.db2.gz IGLZMQJJHVQCNT-UHFFFAOYSA-N 0 0 244.339 1.341 10 30 BDEERN CC(C)[C@H](C#N)C(=O)NC1CCC(O)CC1 ZINC000044809005 188296475 /nfs/dbraw/zinc/29/64/75/188296475.db2.gz FCTQMXRUMNGVQW-ILDUYXDCSA-N 0 0 224.304 1.202 10 30 BDEERN CC(=O)Nc1cc(C(C)=O)cc(C#N)n1 ZINC000095766495 188320569 /nfs/dbraw/zinc/32/05/69/188320569.db2.gz PIEQKCOWXACEOY-UHFFFAOYSA-N 0 0 203.201 1.114 10 30 BDEERN Cn1ccs/c1=N\C(=O)c1cccc(C#N)c1 ZINC000102738832 188322801 /nfs/dbraw/zinc/32/28/01/188322801.db2.gz MUPJLQYKGXZVIZ-OWBHPGMISA-N 0 0 243.291 1.699 10 30 BDEERN CCC[C@@H](C#N)C(=O)N(C)C[C@@H]1CCCOC1 ZINC000104202431 188323352 /nfs/dbraw/zinc/32/33/52/188323352.db2.gz IHNHFOPVOBWICS-RYUDHWBXSA-N 0 0 238.331 1.811 10 30 BDEERN CNC(=O)c1ccc(C#N)cc1OC1CC1 ZINC000095721521 188319972 /nfs/dbraw/zinc/31/99/72/188319972.db2.gz NZCGWPGAOLJXDJ-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CC#CCCN1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000155553461 188330429 /nfs/dbraw/zinc/33/04/29/188330429.db2.gz RCKKSFHRUGVRAN-AWEZNQCLSA-N 0 0 247.342 1.306 10 30 BDEERN C=CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000077238433 353352392 /nfs/dbraw/zinc/35/23/92/353352392.db2.gz VRSBLUXVGYZDFQ-GHMZBOCLSA-N 0 0 219.284 1.904 10 30 BDEERN N#Cc1c[nH]c(C(=O)NC[C@@H]2CCCC[C@@H]2O)c1 ZINC000177883921 188342957 /nfs/dbraw/zinc/34/29/57/188342957.db2.gz JOHMYRPISVOKQK-JQWIXIFHSA-N 0 0 247.298 1.167 10 30 BDEERN C=CC[C@@H]1COC(=O)N1NC(=O)c1ccccc1 ZINC000039073011 188357962 /nfs/dbraw/zinc/35/79/62/188357962.db2.gz AGPAHUVQHISOAS-LLVKDONJSA-N 0 0 246.266 1.728 10 30 BDEERN C=CCn1c2ncccc2nc(OCC)c1=O ZINC000045795931 188398095 /nfs/dbraw/zinc/39/80/95/188398095.db2.gz OBEIFBXOWPHBNY-UHFFFAOYSA-N 0 0 231.255 1.376 10 30 BDEERN C#CCCCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000192148750 353545006 /nfs/dbraw/zinc/54/50/06/353545006.db2.gz BQTUTVLRDNKQME-LLVKDONJSA-N 0 0 246.314 1.341 10 30 BDEERN O=c1c(Br)cccn1CCS ZINC000097911463 353759352 /nfs/dbraw/zinc/75/93/52/353759352.db2.gz LPNHBYVPTFEOEU-UHFFFAOYSA-N 0 0 234.118 1.541 10 30 BDEERN N#CC1(NC[C@@H]2CCCO2)CCSCC1 ZINC000041048783 181030556 /nfs/dbraw/zinc/03/05/56/181030556.db2.gz BVZZVTYAYGVAJI-JTQLQIEISA-N 0 0 226.345 1.544 10 30 BDEERN N#CC1(NCc2cccs2)CCOCC1 ZINC000037939765 181030921 /nfs/dbraw/zinc/03/09/21/181030921.db2.gz VDQVXWOLZOCGPB-UHFFFAOYSA-N 0 0 222.313 1.910 10 30 BDEERN C[C@H](C#N)CNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000248440896 353856307 /nfs/dbraw/zinc/85/63/07/353856307.db2.gz JXCNEGUPWFSIHZ-KXUCPTDWSA-N 0 0 225.292 1.013 10 30 BDEERN N#CCC(=O)Nc1ccc(Br)cn1 ZINC000034417325 181033903 /nfs/dbraw/zinc/03/39/03/181033903.db2.gz KBCQWXXILZSNPD-UHFFFAOYSA-N 0 0 240.060 1.696 10 30 BDEERN N#CCC(=O)Nc1ncccc1Br ZINC000083367724 181034388 /nfs/dbraw/zinc/03/43/88/181034388.db2.gz UCRCIZGXEFOYPC-UHFFFAOYSA-N 0 0 240.060 1.696 10 30 BDEERN N#CCCN(C(=O)c1csc(N)n1)C1CC1 ZINC000055188077 181037142 /nfs/dbraw/zinc/03/71/42/181037142.db2.gz VVUWCYSIUMQOAM-UHFFFAOYSA-N 0 0 236.300 1.244 10 30 BDEERN N#CCN(CC#N)Cc1ccc(Cl)nc1 ZINC000019396887 181040619 /nfs/dbraw/zinc/04/06/19/181040619.db2.gz LKTXZEDGBXNBEB-UHFFFAOYSA-N 0 0 220.663 1.584 10 30 BDEERN N#CCc1nc2cc3c(cc2[nH]1)OCCO3 ZINC000075973515 181049650 /nfs/dbraw/zinc/04/96/50/181049650.db2.gz XOOSNTUYQLJJGA-UHFFFAOYSA-N 0 0 215.212 1.400 10 30 BDEERN N#CCc1nc(Cc2ccncc2)no1 ZINC000073641273 181050067 /nfs/dbraw/zinc/05/00/67/181050067.db2.gz DXQZHGXCEYHXFR-UHFFFAOYSA-N 0 0 200.201 1.121 10 30 BDEERN N#CCc1noc(-c2cccc(C#N)c2)n1 ZINC000073641416 181050754 /nfs/dbraw/zinc/05/07/54/181050754.db2.gz AICSSJNHAHEARR-UHFFFAOYSA-N 0 0 210.196 1.674 10 30 BDEERN N#C[C@@H](N)CCOc1ccc([N+](=O)[O-])cc1F ZINC000062449217 181055049 /nfs/dbraw/zinc/05/50/49/181055049.db2.gz JNLHFKQSXNKAMM-ZETCQYMHSA-N 0 0 239.206 1.354 10 30 BDEERN N#C[C@@H](N)CO[C@H]1CCCc2ccccc21 ZINC000045325957 181055628 /nfs/dbraw/zinc/05/56/28/181055628.db2.gz VOJZKRPXOPUXMQ-YPMHNXCESA-N 0 0 216.284 1.931 10 30 BDEERN N#C[C@@H](NCCO)c1cc(F)ccc1F ZINC000053708030 181057435 /nfs/dbraw/zinc/05/74/35/181057435.db2.gz RGGZFSXATWWFRP-SNVBAGLBSA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@@H](N)COc1cccc(Br)c1 ZINC000019665763 181056394 /nfs/dbraw/zinc/05/63/94/181056394.db2.gz GQAZGLCEDQWAOT-MRVPVSSYSA-N 0 0 241.088 1.679 10 30 BDEERN N#C[C@@H](N)c1ccc2c(c1)OCCCO2 ZINC000037675198 181056457 /nfs/dbraw/zinc/05/64/57/181056457.db2.gz JGDAWGDDDJFBFW-SECBINFHSA-N 0 0 204.229 1.371 10 30 BDEERN N#C[C@@H](NCCO)c1ccc(F)c(F)c1 ZINC000053707662 181057027 /nfs/dbraw/zinc/05/70/27/181057027.db2.gz ITQFTWKQPUWOGX-SNVBAGLBSA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@H](N)CCOc1ccc(F)cc1F ZINC000019666782 181064466 /nfs/dbraw/zinc/06/44/66/181064466.db2.gz YSSIMMNEUAJWFM-MRVPVSSYSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@H](NCCCO)c1ccccc1F ZINC000019988387 181066052 /nfs/dbraw/zinc/06/60/52/181066052.db2.gz MABSHQOQGYCVTD-NSHDSACASA-N 0 0 208.236 1.362 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1ccncc1 ZINC000054824563 181061060 /nfs/dbraw/zinc/06/10/60/181061060.db2.gz CKKJTMJVCBYIJO-NWDGAFQWSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@H]1CC(=O)N(c2ccc(F)c(F)c2F)C1 ZINC000011894480 181067743 /nfs/dbraw/zinc/06/77/43/181067743.db2.gz UHHOXWNGSGZRKL-ZCFIWIBFSA-N 0 0 240.184 1.980 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cscn1 ZINC000061892746 181068459 /nfs/dbraw/zinc/06/84/59/181068459.db2.gz GKYXSGFXKWCRLG-SCZZXKLOSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccncc1 ZINC000061889224 181068990 /nfs/dbraw/zinc/06/89/90/181068990.db2.gz HIZVSJMGXLNJDZ-MNOVXSKESA-N 0 0 215.256 1.504 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cscn1 ZINC000062357372 181070274 /nfs/dbraw/zinc/07/02/74/181070274.db2.gz GESNDWABXROUHX-HTQZYQBOSA-N 0 0 221.285 1.565 10 30 BDEERN N#Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2CO)c[nH]1 ZINC000181307400 181083526 /nfs/dbraw/zinc/08/35/26/181083526.db2.gz SDBKCFZFQCWCOU-SKDRFNHKSA-N 0 0 247.298 1.167 10 30 BDEERN N#Cc1cc(C(=O)NC[C@H]2CCCC[C@H]2O)c[nH]1 ZINC000181309494 181084274 /nfs/dbraw/zinc/08/42/74/181084274.db2.gz QEALMHLHLXBVDV-BXKDBHETSA-N 0 0 247.298 1.167 10 30 BDEERN N#Cc1cc(C=O)cnc1Br ZINC000039340764 181084996 /nfs/dbraw/zinc/08/49/96/181084996.db2.gz HXKSVCAKZSMLBM-UHFFFAOYSA-N 0 0 211.018 1.528 10 30 BDEERN N#Cc1cc(C=O)cc(Br)n1 ZINC000095765702 181085040 /nfs/dbraw/zinc/08/50/40/181085040.db2.gz MLOWLGIZIISGOR-UHFFFAOYSA-N 0 0 211.018 1.528 10 30 BDEERN N#Cc1cc(F)ccc1NCCCC(N)=O ZINC000082516456 181088288 /nfs/dbraw/zinc/08/82/88/181088288.db2.gz OGXHWYFBZFHWLM-UHFFFAOYSA-N 0 0 221.235 1.375 10 30 BDEERN N#Cc1ccc(-c2ccc(CO)cn2)nc1 ZINC000072204361 181094879 /nfs/dbraw/zinc/09/48/79/181094879.db2.gz FOMACVULENRCKW-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN N#Cc1ccc(-c2cccc(C#N)n2)nc1 ZINC000072204186 181095496 /nfs/dbraw/zinc/09/54/96/181095496.db2.gz HXMWWRZAXAOCJV-UHFFFAOYSA-N 0 0 206.208 1.887 10 30 BDEERN N#Cc1cc(N)ccc1Oc1ccncn1 ZINC000042410876 181088979 /nfs/dbraw/zinc/08/89/79/181088979.db2.gz NCWSFSMFPYSQAN-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1cc(N)ccc1NCc1cc[nH]n1 ZINC000041021264 181089181 /nfs/dbraw/zinc/08/91/81/181089181.db2.gz SWNBRDNELVPJBA-UHFFFAOYSA-N 0 0 213.244 1.476 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1NCc1c[nH]cn1 ZINC000054764889 181093322 /nfs/dbraw/zinc/09/33/22/181093322.db2.gz BHSIXCDLCTUVMP-UHFFFAOYSA-N 0 0 243.226 1.802 10 30 BDEERN N#Cc1ccc(C(=O)N2CC[C@H](CCO)C2)cc1 ZINC000122959451 181097706 /nfs/dbraw/zinc/09/77/06/181097706.db2.gz ARJNMQICGKHINU-GFCCVEGCSA-N 0 0 244.294 1.403 10 30 BDEERN N#Cc1ccc(NCC(N)=O)cc1Cl ZINC000036962882 181120498 /nfs/dbraw/zinc/12/04/98/181120498.db2.gz BGODIQUFJAREDI-UHFFFAOYSA-N 0 0 209.636 1.109 10 30 BDEERN CCC1CCN(C(=O)[C@H](C)S)CC1 ZINC000232915470 354379842 /nfs/dbraw/zinc/37/98/42/354379842.db2.gz ATTADKIIUORQLF-QMMMGPOBSA-N 0 0 201.335 1.953 10 30 BDEERN N#Cc1ccc(I)[nH]1 ZINC000095929701 181114215 /nfs/dbraw/zinc/11/42/15/181114215.db2.gz ZNMQUFWVDRQHRU-UHFFFAOYSA-N 0 0 217.997 1.491 10 30 BDEERN N#Cc1ccc(NC(=O)CCn2cccn2)cc1 ZINC000019847067 181117978 /nfs/dbraw/zinc/11/79/78/181117978.db2.gz RBOFJUZMZIYUNS-UHFFFAOYSA-N 0 0 240.266 1.784 10 30 BDEERN N#Cc1ccccc1[C@@]1(O)CCSC1 ZINC000260491273 259454297 /nfs/dbraw/zinc/45/42/97/259454297.db2.gz IOXXXFIHKBIFCO-LLVKDONJSA-N 0 0 205.282 1.883 10 30 BDEERN N#Cc1ccc(N[C@H]2CCCC[C@H]2CO)nn1 ZINC000301886358 181126162 /nfs/dbraw/zinc/12/61/62/181126162.db2.gz QAXCHMJTCREZHY-ONGXEEELSA-N 0 0 232.287 1.311 10 30 BDEERN N#Cc1ccc(OCCc2c[nH]cn2)cc1 ZINC000000016693 181127490 /nfs/dbraw/zinc/12/74/90/181127490.db2.gz LFZDEVOHPXNIPR-UHFFFAOYSA-N 0 0 213.240 1.903 10 30 BDEERN N#Cc1ccc(OC[C@@H]2CO2)c([N+](=O)[O-])c1 ZINC000043414491 181129007 /nfs/dbraw/zinc/12/90/07/181129007.db2.gz FGXGLHPZJRBESD-QMMMGPOBSA-N 0 0 220.184 1.244 10 30 BDEERN N#Cc1ccc2nc3ccccc3c(=O)n2c1 ZINC000082289220 181133383 /nfs/dbraw/zinc/13/33/83/181133383.db2.gz MHGGDZRZQPBZKY-UHFFFAOYSA-N 0 0 221.219 1.719 10 30 BDEERN N#Cc1ccc([C@@H]2NC(=O)[C@H]3CCCCN32)s1 ZINC000176444935 181129978 /nfs/dbraw/zinc/12/99/78/181129978.db2.gz BNLLGSWOKUXCMU-MWLCHTKSSA-N 0 0 247.323 1.603 10 30 BDEERN N#Cc1ccccc1N[C@H]1CCS(=O)(=O)C1 ZINC000022172875 181149453 /nfs/dbraw/zinc/14/94/53/181149453.db2.gz MLYDPVOKSAPKJV-JTQLQIEISA-N 0 0 236.296 1.157 10 30 BDEERN N#Cc1cccnc1NCCC(=O)N1CCCC1 ZINC000060551824 181151653 /nfs/dbraw/zinc/15/16/53/181151653.db2.gz ZZEUAUGPKXTRBK-UHFFFAOYSA-N 0 0 244.298 1.378 10 30 BDEERN N#Cc1ccsc1NC(=O)[C@@H]1CSCN1 ZINC000040851937 181161165 /nfs/dbraw/zinc/16/11/65/181161165.db2.gz LRGLAQCJUWIRGS-ZETCQYMHSA-N 0 0 239.325 1.221 10 30 BDEERN N#Cc1nc(-c2ccc(F)cc2)oc1N ZINC000077297372 181167224 /nfs/dbraw/zinc/16/72/24/181167224.db2.gz MJRPNHNJLITZBU-UHFFFAOYSA-N 0 0 203.176 1.935 10 30 BDEERN N#Cc1nccnc1Oc1ccccc1N ZINC000054378436 181175549 /nfs/dbraw/zinc/17/55/49/181175549.db2.gz AGUMLGULISMKPQ-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N/C(Cc1ccc(Br)s1)=N\O ZINC000019411446 181184264 /nfs/dbraw/zinc/18/42/64/181184264.db2.gz VRXORTSTIXAKQS-UHFFFAOYSA-N 0 0 235.106 1.800 10 30 BDEERN N/C(=N\O)c1ccc(OC2CCCC2)nc1 ZINC000019504965 181181602 /nfs/dbraw/zinc/18/16/02/181181602.db2.gz FSGDMIIULPBEPV-UHFFFAOYSA-N 0 0 221.260 1.498 10 30 BDEERN N/C(=N\O)c1ccc(OC[C@@H]2CCCO2)cc1 ZINC000019424579 181181818 /nfs/dbraw/zinc/18/18/18/181181818.db2.gz CFVPFSOMBABRMT-NSHDSACASA-N 0 0 236.271 1.339 10 30 BDEERN N/C(CC[N@H+](CCc1ccccn1)C1CC1)=N/O ZINC000042546217 181182387 /nfs/dbraw/zinc/18/23/87/181182387.db2.gz GNODIKJNEHSPMK-UHFFFAOYSA-N 0 0 248.330 1.225 10 30 BDEERN [NH2+]=C(Nc1ccccc1)SCC(=O)[O-] ZINC000005515327 181182606 /nfs/dbraw/zinc/18/26/06/181182606.db2.gz ZQANCCJPIZSZSI-UHFFFAOYSA-N 0 0 210.258 1.451 10 30 BDEERN N/C(CCOc1ccc(F)cc1F)=N\O ZINC000019478171 181182618 /nfs/dbraw/zinc/18/26/18/181182618.db2.gz GTMROAJQGNZFHC-UHFFFAOYSA-N 0 0 216.187 1.480 10 30 BDEERN N/C(CNC(=O)c1csc2ccccc12)=N\O ZINC000042892626 181182758 /nfs/dbraw/zinc/18/27/58/181182758.db2.gz KZOUCPQGOIPQRR-UHFFFAOYSA-N 0 0 249.295 1.378 10 30 BDEERN N/N=C/c1cc(Br)ccc1O ZINC000007276333 181185486 /nfs/dbraw/zinc/18/54/86/181185486.db2.gz WDAIGIGQOCUMDB-ONNFQVAWSA-N 0 0 215.050 1.447 10 30 BDEERN C=CCN[C@](C)(C(=O)OC)c1ccc(O)cc1 ZINC000051961252 166408443 /nfs/dbraw/zinc/40/84/43/166408443.db2.gz NJMALDNFMSBZGY-ZDUSSCGKSA-N 0 0 235.283 1.556 10 30 BDEERN CCCCOC[C@H](O)CN(C)[C@H](C)CC#N ZINC000248648114 535315888 /nfs/dbraw/zinc/31/58/88/535315888.db2.gz JIOFYGRIDMMDPV-VXGBXAGGSA-N 0 0 228.336 1.398 10 30 BDEERN N#C[C@H]1CCC[C@H]1NS(=O)(=O)CCC1CC1 ZINC000303496869 134159316 /nfs/dbraw/zinc/15/93/16/134159316.db2.gz KKTUERJYBJTUMP-GHMZBOCLSA-N 0 0 242.344 1.398 10 30 BDEERN C#Cc1ccccc1NS(=O)(=O)C1CC1 ZINC000675078183 538514840 /nfs/dbraw/zinc/51/48/40/538514840.db2.gz BTBFTZRDQAAQIP-UHFFFAOYSA-N 0 0 221.281 1.572 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@H](C(C)C)C2 ZINC000084324758 538532522 /nfs/dbraw/zinc/53/25/22/538532522.db2.gz VHFHYUCZWWOMHV-JBLDHEPKSA-N 0 0 228.288 1.522 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCO[C@H](C(C)C)C2 ZINC000084324762 538532800 /nfs/dbraw/zinc/53/28/00/538532800.db2.gz VHFHYUCZWWOMHV-NHCYSSNCSA-N 0 0 228.288 1.522 10 30 BDEERN C[C@]1(NC(=O)C#CBr)CC=CCC1 ZINC000307437752 356697215 /nfs/dbraw/zinc/69/72/15/356697215.db2.gz QWRTZFWZKVXWPU-JTQLQIEISA-N 0 0 242.116 1.957 10 30 BDEERN N#Cc1cccc(C#Cc2cncc(N)c2)c1 ZINC000116292019 356706958 /nfs/dbraw/zinc/70/69/58/356706958.db2.gz KZKVOYDGDRDSBX-UHFFFAOYSA-N 0 0 219.247 1.935 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)Cc1ccccc1 ZINC000084324058 538528481 /nfs/dbraw/zinc/52/84/81/538528481.db2.gz KAOKPKIBEYCJIC-PWSUYJOCSA-N 0 0 206.241 1.560 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCO[C@H](CC)C2 ZINC000084324688 538529993 /nfs/dbraw/zinc/52/99/93/538529993.db2.gz ZBLXHRDNKVCZOH-YWVKMMECSA-N 0 0 214.261 1.276 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]12COCC2(C)C ZINC000312974520 538573022 /nfs/dbraw/zinc/57/30/22/538573022.db2.gz PMEGNSSUYAXYDE-VXGBXAGGSA-N 0 0 228.288 1.524 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)c1cc(F)cc(F)c1 ZINC000087283436 538565082 /nfs/dbraw/zinc/56/50/82/538565082.db2.gz SUIXVTPZGLPJNI-GXSJLCMTSA-N 0 0 228.194 1.752 10 30 BDEERN N#Cc1ncccc1NCC(F)(F)F ZINC000129849191 356984890 /nfs/dbraw/zinc/98/48/90/356984890.db2.gz IZMLXIVUEOQWBF-UHFFFAOYSA-N 0 0 201.151 1.927 10 30 BDEERN C#C[C@H](NN)[C@@H]1CS[C@H](C)[C@H](C)S1 ZINC000300025177 357172391 /nfs/dbraw/zinc/17/23/91/357172391.db2.gz HBVVLHZGMOJSTN-XGEHTFHBSA-N 0 0 216.375 1.077 10 30 BDEERN C#C[C@H](NN)[C@@H]1CS[C@H](C)[C@@H](C)S1 ZINC000300025175 357172950 /nfs/dbraw/zinc/17/29/50/357172950.db2.gz HBVVLHZGMOJSTN-HXFLIBJXSA-N 0 0 216.375 1.077 10 30 BDEERN CC[C@H](C)NC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000359049175 134193647 /nfs/dbraw/zinc/19/36/47/134193647.db2.gz CWEAEMYDHXCVDV-AEJSXWLSSA-N 0 0 209.293 1.776 10 30 BDEERN CCn1cc(CN[C@H]2CCC[C@@H]2C#N)cn1 ZINC000230686406 357550232 /nfs/dbraw/zinc/55/02/32/357550232.db2.gz LXLZVQDOVWOLCO-NEPJUHHUSA-N 0 0 218.304 1.685 10 30 BDEERN CC(C)(C#N)CCCCN1CCO[C@H](CO)C1 ZINC000232529489 357664636 /nfs/dbraw/zinc/66/46/36/357664636.db2.gz IKSQIOXTCOFPLK-LBPRGKRZSA-N 0 0 240.347 1.400 10 30 BDEERN C#CCCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000192149076 357823844 /nfs/dbraw/zinc/82/38/44/357823844.db2.gz OIKOOBBECCXGRT-JTQLQIEISA-N 0 0 232.287 1.033 10 30 BDEERN COC[C@H](C)C(=O)N(C)c1cccc(C#N)c1 ZINC000103386345 358047250 /nfs/dbraw/zinc/04/72/50/358047250.db2.gz BGCYTFBSUFIPKE-JTQLQIEISA-N 0 0 232.283 1.804 10 30 BDEERN Oc1ccccc1C=NCCc1c[nH]cn1 ZINC000038296693 358145105 /nfs/dbraw/zinc/14/51/05/358145105.db2.gz PQYKKHCXZJQVLL-NTUHNPAUSA-N 0 0 215.256 1.777 10 30 BDEERN CC(=O)N/C=C\C(=O)c1ccc(C)cc1 ZINC000584611470 358275949 /nfs/dbraw/zinc/27/59/49/358275949.db2.gz DZSQUVJSEVRACA-FPLPWBNLSA-N 0 0 203.241 1.828 10 30 BDEERN C=CC[C@@H](C)[C@H](C1CC1)S(N)(=O)=O ZINC000584601738 358259515 /nfs/dbraw/zinc/25/95/15/358259515.db2.gz BTCFRCGFIUJZFT-VXNVDRBHSA-N 0 0 203.307 1.266 10 30 BDEERN CCOC(=O)C[C@H]1CC[C@H]([C@@H](N)C#N)CC1 ZINC000584603009 358261493 /nfs/dbraw/zinc/26/14/93/358261493.db2.gz GBWOOCCURKBGKS-DCAQKATOSA-N 0 0 224.304 1.597 10 30 BDEERN CC(C)N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000584609729 358271049 /nfs/dbraw/zinc/27/10/49/358271049.db2.gz XMJJSJBPGCNWPD-YRNVUSSQSA-N 0 0 207.233 1.927 10 30 BDEERN CC(=O)N1[C@@H](CC#N)c2ccccc2N1C ZINC000584621335 358288849 /nfs/dbraw/zinc/28/88/49/358288849.db2.gz SVTPVEACRXAQAI-LBPRGKRZSA-N 0 0 215.256 1.855 10 30 BDEERN C#CCSc1nc2cnccc2c(=O)[nH]1 ZINC000584622268 358290082 /nfs/dbraw/zinc/29/00/82/358290082.db2.gz AFAMXGTVEJZHSN-UHFFFAOYSA-N 0 0 217.253 1.043 10 30 BDEERN CCC[C@@H](C=O)N1C(=O)c2ccccc2C1=O ZINC000584625414 358294330 /nfs/dbraw/zinc/29/43/30/358294330.db2.gz CETPTGDFOZLXHR-VIFPVBQESA-N 0 0 231.251 1.650 10 30 BDEERN C=C[C@@H]1CN(C)S(=O)(=O)c2ccccc21 ZINC000584625914 358294731 /nfs/dbraw/zinc/29/47/31/358294731.db2.gz BNDJNYFWDAXQIX-SECBINFHSA-N 0 0 223.297 1.590 10 30 BDEERN O[C@H]1CC[C@@H](CC#CCO[C@@H]2CCCCO2)O1 ZINC000584625610 358294799 /nfs/dbraw/zinc/29/47/99/358294799.db2.gz TWDSRJHFTIUDIA-UPJWGTAASA-N 0 0 240.299 1.421 10 30 BDEERN C[C@@H](O)/C=C/C=C\C#CC#CC#Cc1cc[nH]n1 ZINC000584630695 358300181 /nfs/dbraw/zinc/30/01/81/358300181.db2.gz YRWCXUYPTUQZNJ-GDOIUBESSA-N 0 0 236.274 1.261 10 30 BDEERN Cc1ccc(C2(C#N)CCOCC2)cn1 ZINC000584647489 358301919 /nfs/dbraw/zinc/30/19/19/358301919.db2.gz WCBJLZZDUCWYME-UHFFFAOYSA-N 0 0 202.257 1.962 10 30 BDEERN CON=C(NO)c1ccc(C#N)cc1C ZINC000584647536 358302176 /nfs/dbraw/zinc/30/21/76/358302176.db2.gz MHAVXDVBYQIMGI-UHFFFAOYSA-N 0 0 205.217 1.154 10 30 BDEERN Cc1ccc(NC(=O)C(C)(C)[N+](=O)[O-])cc1 ZINC000584650333 358305017 /nfs/dbraw/zinc/30/50/17/358305017.db2.gz CLNJIDABEYMHKX-UHFFFAOYSA-N 0 0 222.244 1.989 10 30 BDEERN CC(C)=NOc1c([N+](=O)[O-])c([N+](=O)[O-])nn1C ZINC000584660789 358311956 /nfs/dbraw/zinc/31/19/56/358311956.db2.gz DLEZYEAPSTZHKV-UHFFFAOYSA-N 0 0 243.179 1.011 10 30 BDEERN N#Cc1cnc(N)cc1OC[C@H]1CCCCO1 ZINC000584632815 358316440 /nfs/dbraw/zinc/31/64/40/358316440.db2.gz KSSVMHOIPIKMKP-SNVBAGLBSA-N 0 0 233.271 1.314 10 30 BDEERN N#Cc1cnc(N)cc1OCC(F)(F)F ZINC000584633297 358317019 /nfs/dbraw/zinc/31/70/19/358317019.db2.gz ZOUKWONJNJOORG-UHFFFAOYSA-N 0 0 217.150 1.307 10 30 BDEERN C#CCN1C[C@@H](CO)O[C@H]1c1ccccc1 ZINC000584638711 358324433 /nfs/dbraw/zinc/32/44/33/358324433.db2.gz UCDQITSRRBSTJG-STQMWFEESA-N 0 0 217.268 1.012 10 30 BDEERN C=C(Br)CN1C[C@H](F)C[C@H]1CO ZINC000307494190 358439636 /nfs/dbraw/zinc/43/96/36/358439636.db2.gz QYNXGPNKHPVPOM-SFYZADRCSA-N 0 0 238.100 1.300 10 30 BDEERN C[C@H](S)C(=O)NN1[C@H](C)CCC[C@H]1C ZINC000300226292 358570254 /nfs/dbraw/zinc/57/02/54/358570254.db2.gz UXKRLXLBLNOLOJ-HLTSFMKQSA-N 0 0 216.350 1.599 10 30 BDEERN N#C[C@@H](CO)Nc1cccc(Br)c1 ZINC000130184252 358740167 /nfs/dbraw/zinc/74/01/67/358740167.db2.gz WIVJKQOCIQEZTC-VIFPVBQESA-N 0 0 241.088 1.745 10 30 BDEERN C=C[C@@](C)(CC)C(=O)NC[C@H]1CN(C)CCO1 ZINC000134994961 358814551 /nfs/dbraw/zinc/81/45/51/358814551.db2.gz TYVLYONZCCNRAD-AAEUAGOBSA-N 0 0 240.347 1.036 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@@H]1COc2ccccc21 ZINC000135322170 358830476 /nfs/dbraw/zinc/83/04/76/358830476.db2.gz IEGAKZGHYISHPY-CMPLNLGQSA-N 0 0 229.279 1.691 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2O1 ZINC000135327574 358832075 /nfs/dbraw/zinc/83/20/75/358832075.db2.gz TYILDLGQMRXBRB-MFKMUULPSA-N 0 0 229.279 1.518 10 30 BDEERN N#C[C@@H](SC[C@H](O)CO)C1CCCCC1 ZINC000177421677 134298210 /nfs/dbraw/zinc/29/82/10/134298210.db2.gz XLHRAOCLTJGRRQ-GHMZBOCLSA-N 0 0 229.345 1.545 10 30 BDEERN CN(C)c1ncc(CN[C@@H]2CCC[C@@H]2C#N)n1C ZINC000070144168 359042836 /nfs/dbraw/zinc/04/28/36/359042836.db2.gz MQEZCLLGIMXGNH-ZYHUDNBSSA-N 0 0 247.346 1.268 10 30 BDEERN C=C(CC)CNC(=O)C#CBr ZINC000306181222 358996815 /nfs/dbraw/zinc/99/68/15/358996815.db2.gz TYHCDSFKUIIYRJ-UHFFFAOYSA-N 0 0 216.078 1.425 10 30 BDEERN CO[C@H]1CCC[C@H]1NC(=O)C#CBr ZINC000306218741 359337147 /nfs/dbraw/zinc/33/71/47/359337147.db2.gz LYHFDQGLDXPZBM-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN N#CCNC1(C(F)(F)F)CCOCC1 ZINC000306218704 359337388 /nfs/dbraw/zinc/33/73/88/359337388.db2.gz LTCQBNLKKLVASW-UHFFFAOYSA-N 0 0 208.183 1.211 10 30 BDEERN CC(C)O[C@@]1(C=O)CCOC(C)(C)C1 ZINC000306250146 359447266 /nfs/dbraw/zinc/44/72/66/359447266.db2.gz PCCBAKLYJHKKDV-NSHDSACASA-N 0 0 200.278 1.938 10 30 BDEERN COCC#CCN[C@@H](C)c1ncc(C)o1 ZINC000308932954 491140616 /nfs/dbraw/zinc/14/06/16/491140616.db2.gz KCHFTZSTRLRLBK-JTQLQIEISA-N 0 0 208.261 1.283 10 30 BDEERN Cc1nn(-c2ccc3c(c2)OCO3)c(N)c1C#N ZINC000604941601 359483870 /nfs/dbraw/zinc/48/38/70/359483870.db2.gz TYDLKGTXORCRLG-UHFFFAOYSA-N 0 0 242.238 1.363 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C#CBr ZINC000306386955 359741803 /nfs/dbraw/zinc/74/18/03/359741803.db2.gz LSXUJUWQEFCNBP-YUMQZZPRSA-N 0 0 241.088 1.151 10 30 BDEERN Brc1cnn(/N=C/c2ccc[nH]2)c1 ZINC000306396002 359761998 /nfs/dbraw/zinc/76/19/98/359761998.db2.gz HQRTVPFZNSIPPH-LFYBBSHMSA-N 0 0 239.076 1.856 10 30 BDEERN C[C@H]1C[C@@H](NC(=O)C#CBr)CCO1 ZINC000306418921 359825887 /nfs/dbraw/zinc/82/58/87/359825887.db2.gz VXKOTKGYKCHWRY-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN C1C[C@H](ON=C2CCSCC2)CO1 ZINC000306427861 359879402 /nfs/dbraw/zinc/87/94/02/359879402.db2.gz JRCVWISCTRZPKC-VIFPVBQESA-N 0 0 201.291 1.675 10 30 BDEERN C#C[C@@H](C)Nc1cnc(Br)cn1 ZINC000306471250 360097477 /nfs/dbraw/zinc/09/74/77/360097477.db2.gz RVJDAZZMCQVHFU-ZCFIWIBFSA-N 0 0 226.077 1.673 10 30 BDEERN O=C(C#CBr)NC/C=C/C1CC1 ZINC000306478062 360125074 /nfs/dbraw/zinc/12/50/74/360125074.db2.gz ZCBJHBQSFXYPML-OWOJBTEDSA-N 0 0 228.089 1.425 10 30 BDEERN C=C(Cl)CNc1cn2ccnc2cn1 ZINC000306530046 360376804 /nfs/dbraw/zinc/37/68/04/360376804.db2.gz CTQPUJFCRZPWCU-UHFFFAOYSA-N 0 0 208.652 1.894 10 30 BDEERN O=C1NCCCCC1=NNc1ccccn1 ZINC000384185770 360413367 /nfs/dbraw/zinc/41/33/67/360413367.db2.gz JVIFHHWLQYGVMV-UHFFFAOYSA-N 0 0 218.260 1.150 10 30 BDEERN C=C([C@H](O)[C@@H]1CCCOC1)C(F)(F)F ZINC000306547486 360418741 /nfs/dbraw/zinc/41/87/41/360418741.db2.gz CKAIHQHUSFRFHN-SFYZADRCSA-N 0 0 210.195 1.892 10 30 BDEERN C=C[C@H](C)NN1CCSCC[C@H]1C ZINC000306583185 360482175 /nfs/dbraw/zinc/48/21/75/360482175.db2.gz CYKYCUAOBUQIQA-VHSXEESVSA-N 0 0 200.351 1.893 10 30 BDEERN CC(F)(F)C(=O)C(C#N)c1ccncc1 ZINC000300836841 360532067 /nfs/dbraw/zinc/53/20/67/360532067.db2.gz DLZLYRSDPAKBGQ-QMMMGPOBSA-N 0 0 210.183 1.913 10 30 BDEERN CCOC(=O)Cc1cc(F)ccc1C#N ZINC000238258219 360762736 /nfs/dbraw/zinc/76/27/36/360762736.db2.gz FIIBMRVJVGUATQ-UHFFFAOYSA-N 0 0 207.204 1.803 10 30 BDEERN NC(=S)N/N=C/c1ccnc2ccccc12 ZINC000001587567 181317531 /nfs/dbraw/zinc/31/75/31/181317531.db2.gz LFXGLMRLNCYHNO-VGOFMYFVSA-N 0 0 230.296 1.402 10 30 BDEERN COc1ccc(OC(F)(F)F)c(C#N)n1 ZINC000238384190 360988634 /nfs/dbraw/zinc/98/86/34/360988634.db2.gz GSUXXNYWBNBVGN-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN COC(=O)Cc1c(C#N)cccc1OC ZINC000238383195 360989033 /nfs/dbraw/zinc/98/90/33/360989033.db2.gz IQMZVFOECRHAOR-UHFFFAOYSA-N 0 0 205.213 1.282 10 30 BDEERN COc1c(C#N)nccc1OC(F)(F)F ZINC000238441012 361068373 /nfs/dbraw/zinc/06/83/73/361068373.db2.gz KZOGLMXGMJQGSZ-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN NC(=S)N/N=C/c1sccc1Cl ZINC000238570960 361157682 /nfs/dbraw/zinc/15/76/82/361157682.db2.gz MOUUGZLEVHMCQV-YCRREMRBSA-N 0 0 219.722 1.569 10 30 BDEERN C=CCCC(=O)N[C@@H]1CCCn2nc(CC)nc21 ZINC000088196338 200936397 /nfs/dbraw/zinc/93/63/97/200936397.db2.gz FIZHBLVXVHEDIJ-SNVBAGLBSA-N 0 0 248.330 1.758 10 30 BDEERN C1C[C@H](NN=C2CCOCC2)CS1 ZINC000306619228 361195190 /nfs/dbraw/zinc/19/51/90/361195190.db2.gz UTHVYJWKDLIXGC-VIFPVBQESA-N 0 0 200.307 1.248 10 30 BDEERN O=[N+]([O-])c1cn(CC[C@@H]2CO2)c(Cl)n1 ZINC000115609985 370672672 /nfs/dbraw/zinc/67/26/72/370672672.db2.gz ROMIWTWWNSAWLQ-RXMQYKEDSA-N 0 0 217.612 1.234 10 30 BDEERN O=[N+]([O-])c1cn(CC[C@H]2CO2)c(Cl)n1 ZINC000115609987 370674650 /nfs/dbraw/zinc/67/46/50/370674650.db2.gz ROMIWTWWNSAWLQ-YFKPBYRVSA-N 0 0 217.612 1.234 10 30 BDEERN C[C@H](CC(F)F)N1C[C@@H](C#N)CC1=O ZINC000306636134 361388625 /nfs/dbraw/zinc/38/86/25/361388625.db2.gz ATLYVUMXWYUSMP-RNFRBKRXSA-N 0 0 202.204 1.402 10 30 BDEERN C[C@@H](NC(=O)c1c[nH]c(C#N)c1)[C@H]1CCCO1 ZINC000181195714 366794700 /nfs/dbraw/zinc/79/47/00/366794700.db2.gz SANBREDKOHIRDJ-LDYMZIIASA-N 0 0 233.271 1.184 10 30 BDEERN NC1=C(C(=O)C(F)(F)F)[C@H]2CCC[C@@H]12 ZINC000083235867 181336191 /nfs/dbraw/zinc/33/61/91/181336191.db2.gz LQYATRRNTIWTSD-CRCLSJGQSA-N 0 0 205.179 1.761 10 30 BDEERN CCCCOC[C@H](O)CN(CC#N)C1CC1 ZINC000434544334 201227233 /nfs/dbraw/zinc/22/72/33/201227233.db2.gz WXISOYTVKMBGAS-GFCCVEGCSA-N 0 0 226.320 1.152 10 30 BDEERN Nc1ccc(C(=O)NO)cc1Br ZINC000070602305 361587849 /nfs/dbraw/zinc/58/78/49/361587849.db2.gz PHUCKTDHYXUWAT-UHFFFAOYSA-N 0 0 231.049 1.150 10 30 BDEERN N/C(CCNc1ccc(Cl)cc1)=N\O ZINC000070604266 361614219 /nfs/dbraw/zinc/61/42/19/361614219.db2.gz LQRPJBKALBOCNG-UHFFFAOYSA-N 0 0 213.668 1.888 10 30 BDEERN Cc1c(Cl)cnn1CC[C@@](C)(N)C#N ZINC000070630512 361682709 /nfs/dbraw/zinc/68/27/09/361682709.db2.gz PBFZOIAICSLFRU-SECBINFHSA-N 0 0 212.684 1.476 10 30 BDEERN CC(F)(F)CC(=O)N[C@H]1CCC[C@H]1C#N ZINC000328328876 363880853 /nfs/dbraw/zinc/88/08/53/363880853.db2.gz GWUNTWLSQQIPAO-YUMQZZPRSA-N 0 0 216.231 1.840 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)c1cccc(F)c1F ZINC000234567088 541311557 /nfs/dbraw/zinc/31/15/57/541311557.db2.gz MUWQGEYCCRVRRU-GXSJLCMTSA-N 0 0 228.194 1.752 10 30 BDEERN CC(C)(C)[C@H](O)CNC(=O)c1ccc(C#N)cn1 ZINC000305065229 364502220 /nfs/dbraw/zinc/50/22/20/364502220.db2.gz LQNDABFIYXTRLM-LLVKDONJSA-N 0 0 247.298 1.090 10 30 BDEERN N#CCN1CCC(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1 ZINC000250801391 364541336 /nfs/dbraw/zinc/54/13/36/364541336.db2.gz BPCBHPDXUYSVIG-ZSBIGDGJSA-N 0 0 247.342 1.137 10 30 BDEERN N#C[C@H]1CCCN(c2ccc(C=O)o2)C1 ZINC000675063967 541465700 /nfs/dbraw/zinc/46/57/00/541465700.db2.gz BIJZLKIIOUDXSK-SECBINFHSA-N 0 0 204.229 1.832 10 30 BDEERN CCOC1CC2(C1)O[C@@]2(C(=O)OC)C(C)C ZINC000233734797 541509613 /nfs/dbraw/zinc/50/96/13/541509613.db2.gz VZMSCERCGFDYHW-QEWOUOOISA-N 0 0 228.288 1.522 10 30 BDEERN C=CCCN(C)Cc1ncccc1C(=O)OC ZINC000382481702 367529324 /nfs/dbraw/zinc/52/93/24/367529324.db2.gz PNWGVXOWWAAWMZ-UHFFFAOYSA-N 0 0 234.299 1.876 10 30 BDEERN O=C(C=C1NCCCCNC1=O)c1ccccc1 ZINC000008336850 367825297 /nfs/dbraw/zinc/82/52/97/367825297.db2.gz HHOTUFXMFCGHTB-BENRWUELSA-N 0 0 244.294 1.253 10 30 BDEERN N#Cc1ccc(CN2CCOCC2)cc1[N+](=O)[O-] ZINC000142800160 368348265 /nfs/dbraw/zinc/34/82/65/368348265.db2.gz NPUDCMRCXCUAAV-UHFFFAOYSA-N 0 0 247.254 1.299 10 30 BDEERN CC(C)O/N=C1/CCCC(=N/O)/C1=N\O ZINC000105601456 368417833 /nfs/dbraw/zinc/41/78/33/368417833.db2.gz LQBLFPDXZYPEQI-BKPHSYQDSA-N 0 0 213.237 1.612 10 30 BDEERN COc1ccc(C(=O)/C=N/N2CCOCC2)cc1 ZINC000002013378 368734715 /nfs/dbraw/zinc/73/47/15/368734715.db2.gz LPMCEWODBBDXFL-GXDHUFHOSA-N 0 0 248.282 1.196 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1cncs1 ZINC000259760832 370939232 /nfs/dbraw/zinc/93/92/32/370939232.db2.gz HIJHLIGEZSGLHB-RKDXNWHRSA-N 0 0 235.312 1.955 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1cncs1 ZINC000259760824 370939491 /nfs/dbraw/zinc/93/94/91/370939491.db2.gz HIJHLIGEZSGLHB-DTWKUNHWSA-N 0 0 235.312 1.955 10 30 BDEERN C[C@@H](NC(=O)N1CCO[C@H](C#N)C1)C(C)(C)C ZINC000112462755 368872001 /nfs/dbraw/zinc/87/20/01/368872001.db2.gz RPPGIDADFRMGSK-NXEZZACHSA-N 0 0 239.319 1.355 10 30 BDEERN CC[C@H]1CN(C(=O)OC)CCC1=NO ZINC000253285436 368912624 /nfs/dbraw/zinc/91/26/24/368912624.db2.gz NSRDPFWTIQNZJS-ZETCQYMHSA-N 0 0 200.238 1.315 10 30 BDEERN Cc1cnc([C@@H](C)Nc2cncc(C#N)n2)o1 ZINC000401235454 369360207 /nfs/dbraw/zinc/36/02/07/369360207.db2.gz QSJIMRVUXPPVCW-MRVPVSSYSA-N 0 0 229.243 1.818 10 30 BDEERN COCCN(CCC#N)C(=O)[C@H]1CCC[C@@H]1C ZINC000230170750 369431944 /nfs/dbraw/zinc/43/19/44/369431944.db2.gz XHXYUTHXHLFVMA-RYUDHWBXSA-N 0 0 238.331 1.811 10 30 BDEERN C[C@@H]1C[C@@H](CNc2ccc(C#N)nn2)C[C@H](C)O1 ZINC000619589758 369488053 /nfs/dbraw/zinc/48/80/53/369488053.db2.gz GSTNKZAKTNAJGV-JGPRNRPPSA-N 0 0 246.314 1.386 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccc(C#N)cn1 ZINC000111277225 370120881 /nfs/dbraw/zinc/12/08/81/370120881.db2.gz VFIWBNZURPQJOS-OIBJUYFYSA-N 0 0 201.229 1.091 10 30 BDEERN CCN1CCO[C@@H](CNc2ccc(C#N)cc2)C1 ZINC000113265070 370397018 /nfs/dbraw/zinc/39/70/18/370397018.db2.gz CKXRIEFQCNGTHJ-AWEZNQCLSA-N 0 0 245.326 1.691 10 30 BDEERN COC[C@H](O)CN(C)c1cc(C)nc(C)c1C#N ZINC000156543075 371446483 /nfs/dbraw/zinc/44/64/83/371446483.db2.gz KDKPHMOPLKFFKI-LLVKDONJSA-N 0 0 249.314 1.014 10 30 BDEERN C[C@@]1(C(=O)NCC#N)CC1(Cl)Cl ZINC000162027206 371603108 /nfs/dbraw/zinc/60/31/08/371603108.db2.gz MZEPGJSCXNEALQ-LURJTMIESA-N 0 0 207.060 1.210 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@@]1(C)CCCS1 ZINC000131648463 371640027 /nfs/dbraw/zinc/64/00/27/371640027.db2.gz BZSALWAWRBZCKU-GXSJLCMTSA-N 0 0 211.330 1.800 10 30 BDEERN Cn1ncnc1CC1=CC(=O)CCCC1 ZINC000230163869 371864496 /nfs/dbraw/zinc/86/44/96/371864496.db2.gz HBYWVVWMHMIXLD-UHFFFAOYSA-N 0 0 205.261 1.427 10 30 BDEERN C=C[C@H](C)NC(=O)C(C)(C)Br ZINC000162866738 371871782 /nfs/dbraw/zinc/87/17/82/371871782.db2.gz QVSVJKRXVBVFKV-LURJTMIESA-N 0 0 220.110 1.851 10 30 BDEERN N#Cc1ccc(NC(N)=S)cc1C#N ZINC000230278163 371882020 /nfs/dbraw/zinc/88/20/20/371882020.db2.gz BEODGRBSIVFKEF-UHFFFAOYSA-N 0 0 202.242 1.085 10 30 BDEERN O=S(=O)(C[C@H]1CO1)c1cc(F)ccc1F ZINC000228455952 372030455 /nfs/dbraw/zinc/03/04/55/372030455.db2.gz AXOJGZNDXZIBRX-SSDOTTSWSA-N 0 0 234.223 1.137 10 30 BDEERN Cc1ccc(C)c(S(=O)(=O)C[C@H]2CO2)c1 ZINC000228455578 372030818 /nfs/dbraw/zinc/03/08/18/372030818.db2.gz UXZUTUVJLNVVES-SNVBAGLBSA-N 0 0 226.297 1.476 10 30 BDEERN C[C@@H](C#N)NC(=O)c1cc(Cl)ns1 ZINC000306549184 372032401 /nfs/dbraw/zinc/03/24/01/372032401.db2.gz GSHHZHJUKWHHEO-BYPYZUCNSA-N 0 0 215.665 1.438 10 30 BDEERN COc1ncc([C@@H]2CC[C@@](C)(C=O)O2)s1 ZINC000306638430 372049350 /nfs/dbraw/zinc/04/93/50/372049350.db2.gz BXIPHMZAEWFIAT-XVKPBYJWSA-N 0 0 227.285 1.961 10 30 BDEERN C#CCNc1cc(Br)nc(CC)n1 ZINC000229299505 372138361 /nfs/dbraw/zinc/13/83/61/372138361.db2.gz RDZGCJIZVZTMSI-UHFFFAOYSA-N 0 0 240.104 1.847 10 30 BDEERN C=C[C@H](NN)c1nscc1Br ZINC000404933850 372126990 /nfs/dbraw/zinc/12/69/90/372126990.db2.gz KFCLMOUGIKGYON-YFKPBYRVSA-N 0 0 234.122 1.596 10 30 BDEERN N/C(COc1ccc(Cl)c(F)c1)=N/O ZINC000134372673 372199919 /nfs/dbraw/zinc/19/99/19/372199919.db2.gz AXXYIMPRUHLOPR-UHFFFAOYSA-N 0 0 218.615 1.604 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1sccc1C#N ZINC000171048054 372274239 /nfs/dbraw/zinc/27/42/39/372274239.db2.gz WFDIBWDZQUZLJP-POYBYMJQSA-N 0 0 206.270 1.758 10 30 BDEERN O=C(Cc1cccs1)N1CCC(=NO)CC1 ZINC000019488784 182051605 /nfs/dbraw/zinc/05/16/05/182051605.db2.gz GZPYSIUIGAAZHN-UHFFFAOYSA-N 0 0 238.312 1.743 10 30 BDEERN CSCCNc1ccc(C#N)cc1N ZINC000068996093 373103470 /nfs/dbraw/zinc/10/34/70/373103470.db2.gz HOSSBBRDPQQMED-UHFFFAOYSA-N 0 0 207.302 1.915 10 30 BDEERN O=C(NCC1CCC1)c1ccc(C#CCO)cc1 ZINC000037567746 182145079 /nfs/dbraw/zinc/14/50/79/182145079.db2.gz QRDJIUKRMJWKCF-UHFFFAOYSA-N 0 0 243.306 1.560 10 30 BDEERN O=C(NCC1CC1)c1ccc(F)cc1C#CCO ZINC000037568687 182141172 /nfs/dbraw/zinc/14/11/72/182141172.db2.gz PCJQBIXRFXPTLS-UHFFFAOYSA-N 0 0 247.269 1.309 10 30 BDEERN N#Cc1csc([C@@H]2NC(=O)[C@@H]3CCCCN23)c1 ZINC000175065012 374285771 /nfs/dbraw/zinc/28/57/71/374285771.db2.gz OTTSSZIHMPRQHQ-GXSJLCMTSA-N 0 0 247.323 1.603 10 30 BDEERN O=C(Nc1cn[nH]c1)c1ccc(C#CCO)cc1 ZINC000037567710 182392751 /nfs/dbraw/zinc/39/27/51/182392751.db2.gz AJALRRDSBCPOKZ-UHFFFAOYSA-N 0 0 241.250 1.006 10 30 BDEERN O=C(c1ccccc1)C(F)(F)[N+](=O)[O-] ZINC000039055336 182675040 /nfs/dbraw/zinc/67/50/40/182675040.db2.gz XKYKMZZFTXIGHZ-UHFFFAOYSA-N 0 0 201.128 1.739 10 30 BDEERN O=C1CCc2cc(OC[C@@H]3CO3)ccc2N1 ZINC000022215197 182755894 /nfs/dbraw/zinc/75/58/94/182755894.db2.gz DYLLIXGCEBNMDQ-SNVBAGLBSA-N 0 0 219.240 1.349 10 30 BDEERN O=CCCOc1cccc(N2CCCC2=O)c1 ZINC000062546094 182850701 /nfs/dbraw/zinc/85/07/01/182850701.db2.gz AWEVJJNRBZULJD-UHFFFAOYSA-N 0 0 233.267 1.781 10 30 BDEERN O=COCC(F)(F)C(F)(F)C(F)(F)F ZINC000072265738 182855378 /nfs/dbraw/zinc/85/53/78/182855378.db2.gz SGMODZXESBQQTL-UHFFFAOYSA-N 0 0 228.063 1.992 10 30 BDEERN OCCC#Cc1cc(F)ccc1Cn1ccnc1 ZINC000049619028 183041072 /nfs/dbraw/zinc/04/10/72/183041072.db2.gz HMMVQPKSYVVVPH-UHFFFAOYSA-N 0 0 244.269 1.804 10 30 BDEERN OCC#Cc1cc(F)ccc1O[C@@H]1CCOC1 ZINC000070072531 183031752 /nfs/dbraw/zinc/03/17/52/183031752.db2.gz LRVFWRXRZDAFCQ-GFCCVEGCSA-N 0 0 236.242 1.337 10 30 BDEERN OCC#Cc1cc(Cn2cccn2)ccc1F ZINC000049618948 183032149 /nfs/dbraw/zinc/03/21/49/183032149.db2.gz VTGIKWBDKXOLKE-UHFFFAOYSA-N 0 0 230.242 1.414 10 30 BDEERN OCC#Cc1ccccc1OCC1CCOCC1 ZINC000052174741 183033298 /nfs/dbraw/zinc/03/32/98/183033298.db2.gz SCODOCDHDMHHSM-UHFFFAOYSA-N 0 0 246.306 1.836 10 30 BDEERN OCC#Cc1ccccc1COC[C@H]1CCOC1 ZINC000049691135 183033796 /nfs/dbraw/zinc/03/37/96/183033796.db2.gz HKPNGXTZUZLKBP-ZDUSSCGKSA-N 0 0 246.306 1.584 10 30 BDEERN OCC#Cc1cccc(OC[C@@H]2CCOC2)c1 ZINC000049689722 183033942 /nfs/dbraw/zinc/03/39/42/183033942.db2.gz ZGOSAWZPXLTHAS-CYBMUJFWSA-N 0 0 232.279 1.446 10 30 BDEERN CCCC[S@](=O)c1ccc(C#N)nc1 ZINC000075616722 169016946 /nfs/dbraw/zinc/01/69/46/169016946.db2.gz ZSQFEVGIJHAMDV-CQSZACIVSA-N 0 0 208.286 1.861 10 30 BDEERN Oc1ccccc1C=Nn1cn[nH]c1=S ZINC000056671731 183299939 /nfs/dbraw/zinc/29/99/39/183299939.db2.gz DTKBVQPVUMQAPN-WZUFQYTHSA-N 0 0 220.257 1.528 10 30 BDEERN CCCNC(=O)[C@H](C#N)Cc1ccccc1 ZINC000044808643 169245119 /nfs/dbraw/zinc/24/51/19/169245119.db2.gz NAPDJPPQMYLJJI-LBPRGKRZSA-N 0 0 216.284 1.895 10 30 BDEERN CCCNC(=O)[C@H](C)Nc1ccc(N)cc1C#N ZINC000049194620 169247508 /nfs/dbraw/zinc/24/75/08/169247508.db2.gz JPKKZLKZGGEXIS-VIFPVBQESA-N 0 0 246.314 1.467 10 30 BDEERN CCCN[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175702 169273979 /nfs/dbraw/zinc/27/39/79/169273979.db2.gz OSXCMPPEKKGTAY-JTQLQIEISA-N 0 0 218.256 1.980 10 30 BDEERN CCC[C@@H](C)NC(=O)CN(CC)C[C@@H](C)C#N ZINC000042287651 169367078 /nfs/dbraw/zinc/36/70/78/169367078.db2.gz AOZBFICIDRULNK-NWDGAFQWSA-N 0 0 239.363 1.773 10 30 BDEERN CCC[C@@H](C)C(=O)ON1C(=O)CCC1=O ZINC000103641253 169354084 /nfs/dbraw/zinc/35/40/84/169354084.db2.gz BQHDWWOBJKAVAI-SSDOTTSWSA-N 0 0 213.233 1.030 10 30 BDEERN C[C@H](C#N)N1CCO[C@H](c2ccco2)C1 ZINC000181981410 134341176 /nfs/dbraw/zinc/34/11/76/134341176.db2.gz LOYVYRLVBZMPCM-KOLCDFICSA-N 0 0 206.245 1.565 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@H](F)[C@H](C=O)C1 ZINC000095616703 166652647 /nfs/dbraw/zinc/65/26/47/166652647.db2.gz VEJFIKFHRCMYEI-DTWKUNHWSA-N 0 0 231.267 1.780 10 30 BDEERN CCC[C@H](C)N(C)c1ncccc1/C(N)=N/O ZINC000036790737 169490440 /nfs/dbraw/zinc/49/04/40/169490440.db2.gz BXFXJPLULWSCJY-VIFPVBQESA-N 0 0 236.319 1.801 10 30 BDEERN N#CCCCNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225647608 134356467 /nfs/dbraw/zinc/35/64/67/134356467.db2.gz SOPXGFSBTDFELN-UHFFFAOYSA-N 0 0 243.266 1.215 10 30 BDEERN C#CCC(C)(C)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000185373040 532990058 /nfs/dbraw/zinc/99/00/58/532990058.db2.gz BDJXITHNZZAKDY-ZDUSSCGKSA-N 0 0 248.370 1.733 10 30 BDEERN CC(C)C[C@H]1CN(C(=O)CC#N)CC[C@H]1O ZINC000409435293 383835800 /nfs/dbraw/zinc/83/58/00/383835800.db2.gz UBOVSPZOTMIPLV-WDEREUQCSA-N 0 0 224.304 1.156 10 30 BDEERN C/C(Cl)=C/[C@@H](C#N)NC(=O)c1cncnc1 ZINC000089224043 383953103 /nfs/dbraw/zinc/95/31/03/383953103.db2.gz FLIRLDVYCINNDB-HKQQGCEUSA-N 0 0 236.662 1.241 10 30 BDEERN CC1(C)Cc2c(C#N)c(=O)[n-]cc2C(=O)C1 ZINC000072416521 384117212 /nfs/dbraw/zinc/11/72/12/384117212.db2.gz CFKHIKJWEHDTPL-UHFFFAOYSA-N 0 0 216.240 1.814 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000408398303 384183412 /nfs/dbraw/zinc/18/34/12/384183412.db2.gz XXZOVJJSXKAHQS-NWDGAFQWSA-N 0 0 236.315 1.562 10 30 BDEERN N#Cc1ccncc1NCC1CC(O)C1 ZINC000135612989 384196035 /nfs/dbraw/zinc/19/60/35/384196035.db2.gz QYUQNTJIZUDSBQ-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN CN(C[C@H]1CCCC[C@H]1O)c1nccc(C#N)n1 ZINC000295030686 384229924 /nfs/dbraw/zinc/22/99/24/384229924.db2.gz NBIHEOLZJMLFGY-ZYHUDNBSSA-N 0 0 246.314 1.336 10 30 BDEERN Cc1ccnc(N[C@@H]2CCO[C@@H]2C)c1C#N ZINC000134558686 384355759 /nfs/dbraw/zinc/35/57/59/384355759.db2.gz AHLIVGSWNYPBET-MWLCHTKSSA-N 0 0 217.272 1.851 10 30 BDEERN O=C([O-])C[N@@H+]1CC[C@]2(CC[C@@H](CS)C2)C1 ZINC000095078205 384355820 /nfs/dbraw/zinc/35/58/20/384355820.db2.gz MPOUISGKMUMWAQ-KOLCDFICSA-N 0 0 229.345 1.493 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ncccc1C#N ZINC000134559534 384356830 /nfs/dbraw/zinc/35/68/30/384356830.db2.gz KLMWSWMAADERAZ-WCBMZHEXSA-N 0 0 203.245 1.543 10 30 BDEERN CCNC(=O)CNc1cc(C)nc(C)c1C#N ZINC000157394708 384422354 /nfs/dbraw/zinc/42/23/54/384422354.db2.gz TYCBAWWLUAHLLW-UHFFFAOYSA-N 0 0 232.287 1.118 10 30 BDEERN COC(=O)CCNc1cc(C)nc(C)c1C#N ZINC000157401579 384422382 /nfs/dbraw/zinc/42/23/82/384422382.db2.gz MZDJPKRWMHINIU-UHFFFAOYSA-N 0 0 233.271 1.545 10 30 BDEERN CCO[C@@]12N=C(C)CC[C@]1(C#N)CCO2 ZINC000135728764 384461944 /nfs/dbraw/zinc/46/19/44/384461944.db2.gz DPKYVDAYUDDCJY-MNOVXSKESA-N 0 0 208.261 1.862 10 30 BDEERN C[C@H]1OCC[C@@H]1Sc1nccc(C#N)n1 ZINC000235665270 384511391 /nfs/dbraw/zinc/51/13/91/384511391.db2.gz IYQSPRMKAUPTDE-APPZFPTMSA-N 0 0 221.285 1.618 10 30 BDEERN COC(=O)c1cc(F)c(OC)c(C#N)c1 ZINC000261318433 384615355 /nfs/dbraw/zinc/61/53/55/384615355.db2.gz FSJQRJZIXLZHBN-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN N#Cc1nccc(N2C[C@H]3CCC[C@H]32)n1 ZINC000565220405 384619782 /nfs/dbraw/zinc/61/97/82/384619782.db2.gz FFDQFYVNSWTFRI-RKDXNWHRSA-N 0 0 200.245 1.337 10 30 BDEERN C[C@@H](C#N)NC(=O)c1cc(Cl)cc(F)c1N ZINC000335917867 384688013 /nfs/dbraw/zinc/68/80/13/384688013.db2.gz YYXNTPDNQZJGOH-YFKPBYRVSA-N 0 0 241.653 1.703 10 30 BDEERN CCCCCCCC[S@](=O)C[C@H](O)CO ZINC000071788553 384698655 /nfs/dbraw/zinc/69/86/55/384698655.db2.gz RIFTWNDKDOBMLN-IAQYHMDHSA-N 0 0 236.377 1.449 10 30 BDEERN COc1c(CC#N)cc(F)cc1[N+](=O)[O-] ZINC000575707636 384806034 /nfs/dbraw/zinc/80/60/34/384806034.db2.gz DVGATWLYWLCSOG-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN O=C[C@H](O)c1sccc1Br ZINC000127034010 384854276 /nfs/dbraw/zinc/85/42/76/384854276.db2.gz QSOQQSLQFJGSTF-YFKPBYRVSA-N 0 0 221.075 1.743 10 30 BDEERN N#CCc1cc(N)cc(O)c1Br ZINC000575714531 384864169 /nfs/dbraw/zinc/86/41/69/384864169.db2.gz QIIYOAGPMRCGJX-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccc(C#N)c(O)c1 ZINC000188432788 384956365 /nfs/dbraw/zinc/95/63/65/384956365.db2.gz VCDDKWKILYEEPR-OIBJUYFYSA-N 0 0 216.240 1.402 10 30 BDEERN Cn1cc(CN[C@@H]2CCCC[C@@H]2C#N)cn1 ZINC000054826277 384897121 /nfs/dbraw/zinc/89/71/21/384897121.db2.gz WTCPSBRPSCULMA-VXGBXAGGSA-N 0 0 218.304 1.592 10 30 BDEERN N#CCc1c(N)cc(N)cc1OC(F)F ZINC000575723403 384903075 /nfs/dbraw/zinc/90/30/75/384903075.db2.gz SQFCJRMOEYBIRS-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN C#CCSCCNc1cc(C)c(C)nn1 ZINC000302789649 385021446 /nfs/dbraw/zinc/02/14/46/385021446.db2.gz FKDUDNRBHFTEIZ-UHFFFAOYSA-N 0 0 221.329 1.872 10 30 BDEERN C=CC[C@H](CO)Nc1nnc(C)c(C)c1C#N ZINC000302149755 384973866 /nfs/dbraw/zinc/97/38/66/384973866.db2.gz SVWCASIQJPJFTL-SNVBAGLBSA-N 0 0 232.287 1.314 10 30 BDEERN N#CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000302260219 384984565 /nfs/dbraw/zinc/98/45/65/384984565.db2.gz DEKXELXXPVPPGR-UHFFFAOYSA-N 0 0 222.160 1.438 10 30 BDEERN Cc1c[nH]nc1CN[C@H]1CCC[C@@H]1C#N ZINC000308948880 385310046 /nfs/dbraw/zinc/31/00/46/385310046.db2.gz OOTXUWJBNRUDBD-ZJUUUORDSA-N 0 0 204.277 1.500 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccc(F)cc1C#N ZINC000177587831 385258780 /nfs/dbraw/zinc/25/87/80/385258780.db2.gz LMOVNCYGPKJJSJ-MRVPVSSYSA-N 0 0 236.246 1.918 10 30 BDEERN COC(=O)[C@@]1(C)CCCN1Cc1ccc(C#N)o1 ZINC000189989900 385353192 /nfs/dbraw/zinc/35/31/92/385353192.db2.gz DWWAAHXDRPMZEF-CYBMUJFWSA-N 0 0 248.282 1.679 10 30 BDEERN COC(=O)c1c[nH]c2ccc(C#N)cc21 ZINC000169261925 385409201 /nfs/dbraw/zinc/40/92/01/385409201.db2.gz STAHOQPQSJJDFY-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN N#CC[C@H](N1CCOCC1)C(F)(F)F ZINC000259400914 385417129 /nfs/dbraw/zinc/41/71/29/385417129.db2.gz LJBJHDUQMUCUTE-ZETCQYMHSA-N 0 0 208.183 1.163 10 30 BDEERN C[C@H]1OCC[C@@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000149783090 385513504 /nfs/dbraw/zinc/51/35/04/385513504.db2.gz PFSLVLZEQWOVGY-MFKMUULPSA-N 0 0 244.294 1.394 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000149782647 385513630 /nfs/dbraw/zinc/51/36/30/385513630.db2.gz PFSLVLZEQWOVGY-ZWNOBZJWSA-N 0 0 244.294 1.394 10 30 BDEERN CC(C)N1CC[C@H](N[C@@H]2CCC[C@@H]2C#N)C1=O ZINC000408200010 385624059 /nfs/dbraw/zinc/62/40/59/385624059.db2.gz YPILZDSAVRBEDC-UTUOFQBUSA-N 0 0 235.331 1.278 10 30 BDEERN COCC1(C)CCN(c2nccc(C#N)n2)CC1 ZINC000408458728 385721541 /nfs/dbraw/zinc/72/15/41/385721541.db2.gz UXKANQUFWDVKCV-UHFFFAOYSA-N 0 0 246.314 1.601 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@H](C)C#N ZINC000408393026 385906980 /nfs/dbraw/zinc/90/69/80/385906980.db2.gz DRGRSNYNTRXYIQ-WOPDTQHZSA-N 0 0 238.331 1.666 10 30 BDEERN Cc1cc(N(C)CCC#N)nc(Cl)n1 ZINC000052814081 385992695 /nfs/dbraw/zinc/99/26/95/385992695.db2.gz FQZZCPXTXOPZQI-UHFFFAOYSA-N 0 0 210.668 1.788 10 30 BDEERN N#Cc1cnc(N2CCCC2)nc1Cl ZINC000260773752 385953317 /nfs/dbraw/zinc/95/33/17/385953317.db2.gz OAAYJNQZYBITOJ-UHFFFAOYSA-N 0 0 208.652 1.602 10 30 BDEERN CCOC(=O)c1cnc(Cl)cc1C#N ZINC000222932577 386096946 /nfs/dbraw/zinc/09/69/46/386096946.db2.gz KGRDLAIIVOIJJK-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN C=CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000095616690 386524085 /nfs/dbraw/zinc/52/40/85/386524085.db2.gz XWAFVZGCUNQYNV-VHSXEESVSA-N 0 0 227.304 1.790 10 30 BDEERN N#CCc1cc(OC(F)F)cc(O)c1C#N ZINC000575639014 386559415 /nfs/dbraw/zinc/55/94/15/386559415.db2.gz CJGZAJYKXLTGLD-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN C#Cc1ccc(C(OC)(OC)OC)cc1 ZINC000098178049 386679430 /nfs/dbraw/zinc/67/94/30/386679430.db2.gz ZEENQNCOKOOISM-UHFFFAOYSA-N 0 0 206.241 1.717 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(F)c1C#N ZINC000575344728 386709501 /nfs/dbraw/zinc/70/95/01/386709501.db2.gz ZGPREPNXDYGJSX-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)c1ncc(C#N)cc1OC(F)(F)F ZINC000575374283 386788266 /nfs/dbraw/zinc/78/82/66/386788266.db2.gz IOHPDHXOEXLSRK-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1cc(OC(F)(F)F)nc([N+](=O)[O-])c1 ZINC000575375740 386802057 /nfs/dbraw/zinc/80/20/57/386802057.db2.gz MBPVRRVWJBFUEQ-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN COC(=O)c1c(O)c(C#N)ccc1OC(F)F ZINC000575385742 386946553 /nfs/dbraw/zinc/94/65/53/386946553.db2.gz IBOWLZPMWCDXPO-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)c1cc(C#N)c(CO)c(CC)c1 ZINC000575386251 386946590 /nfs/dbraw/zinc/94/65/90/386946590.db2.gz IHNDVYWVVDSGCT-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1c(O)ccc(C#N)c1CC ZINC000575386241 386947607 /nfs/dbraw/zinc/94/76/07/386947607.db2.gz GZYMUXRMULCMGL-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCc1cc(CC(=O)OC)cc(CO)c1C#N ZINC000575386204 386945289 /nfs/dbraw/zinc/94/52/89/386945289.db2.gz AHQAOHDYKILBEI-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1c(C(=O)OC)ccc(C#N)c1[N+](=O)[O-] ZINC000575389115 386952683 /nfs/dbraw/zinc/95/26/83/386952683.db2.gz YWLMIGIINNAUQI-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1c(C#N)ccc(CC(=O)OC)c1[N+](=O)[O-] ZINC000575389008 386952947 /nfs/dbraw/zinc/95/29/47/386952947.db2.gz PYICQGMEPUCFFV-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1c(C#N)cc([N+](=O)[O-])cc1C(=O)OC ZINC000575388912 386953363 /nfs/dbraw/zinc/95/33/63/386953363.db2.gz KTXRQCLXCPPJFB-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1cc([N+](=O)[O-])cc(C#N)c1C(=O)OC ZINC000575388877 386953389 /nfs/dbraw/zinc/95/33/89/386953389.db2.gz GZQLVRVJXXOWNK-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1c(CC(=O)OC)cc(C#N)cc1[N+](=O)[O-] ZINC000575388970 386953566 /nfs/dbraw/zinc/95/35/66/386953566.db2.gz NTNGZOMJTMGNIC-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(C#N)c1F ZINC000575390042 386954876 /nfs/dbraw/zinc/95/48/76/386954876.db2.gz MDVOGELVTJOGPT-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(F)cc1C=O ZINC000575390023 386954994 /nfs/dbraw/zinc/95/49/94/386954994.db2.gz FRYDNJKXRGLTOK-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1cc(F)cc(C=O)c1C#N ZINC000575390075 386955114 /nfs/dbraw/zinc/95/51/14/386955114.db2.gz XSQNPOUCOWPZQV-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C#N)cc1C=O ZINC000575390073 386955405 /nfs/dbraw/zinc/95/54/05/386955405.db2.gz WYZXNDZLGFBBCN-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)c1ccc(OC)c(OC)c1C#N ZINC000575387782 386955863 /nfs/dbraw/zinc/95/58/63/386955863.db2.gz UMYRASUEZSRCSQ-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN CCc1cc(C#N)cc(C=O)c1CC(=O)OC ZINC000575387774 386956139 /nfs/dbraw/zinc/95/61/39/386956139.db2.gz TVSGXVJRVKMTMU-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN COC(=O)c1cc(C#N)cc(C=O)c1[N+](=O)[O-] ZINC000575391262 386958847 /nfs/dbraw/zinc/95/88/47/386958847.db2.gz RIMZPZVPTQMBKP-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(C#N)c1O ZINC000575390742 386960995 /nfs/dbraw/zinc/96/09/95/386960995.db2.gz XECOIYRAWJUFJG-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN CCOC(=O)Cc1cc(C)c(CO)cc1C#N ZINC000575391122 386962681 /nfs/dbraw/zinc/96/26/81/386962681.db2.gz JAWFJWGNYIERPU-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(C=O)c1C#N ZINC000575392426 386966846 /nfs/dbraw/zinc/96/68/46/386966846.db2.gz AKIZBNZANCUTFM-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(OC)c1C=O ZINC000575392432 386966938 /nfs/dbraw/zinc/96/69/38/386966938.db2.gz AQQJRRWIFNUEMP-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1c(C)cc(OC)cc1C#N ZINC000575393420 386982360 /nfs/dbraw/zinc/98/23/60/386982360.db2.gz GNGUSDMNRVEWGX-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(C)c1C#N ZINC000575394229 386992215 /nfs/dbraw/zinc/99/22/15/386992215.db2.gz INJYHDVKOFTWMU-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)c1cc(C)cc(C#N)c1[N+](=O)[O-] ZINC000575394102 386992432 /nfs/dbraw/zinc/99/24/32/386992432.db2.gz BEBAHFMIIOMANR-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1ccc(C#N)c([N+](=O)[O-])c1C ZINC000575395050 386996894 /nfs/dbraw/zinc/99/68/94/386996894.db2.gz WNHQZOLSQZBUDZ-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1c(C)ccc([N+](=O)[O-])c1C#N ZINC000575395040 386997020 /nfs/dbraw/zinc/99/70/20/386997020.db2.gz VSDKBYJJICTBRB-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)c1cc(C#N)c(CC)c(CO)c1 ZINC000575386289 386949085 /nfs/dbraw/zinc/94/90/85/386949085.db2.gz NOHAFXOUMHGNOG-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1cc(CO)cc(C#N)c1CC ZINC000575386277 386949125 /nfs/dbraw/zinc/94/91/25/386949125.db2.gz LXTOMKQDYADWQC-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN COC(=O)c1ccc(C(F)F)c(CO)c1C#N ZINC000575387630 386949224 /nfs/dbraw/zinc/94/92/24/386949224.db2.gz KEVXOTCKXDTGKP-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(CC)c1CO ZINC000575386433 386949277 /nfs/dbraw/zinc/94/92/77/386949277.db2.gz WELJHPYHLXATPI-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1cc(CO)cc(CC)c1C#N ZINC000575386301 386949672 /nfs/dbraw/zinc/94/96/72/386949672.db2.gz QDOSAYCTZNTHGD-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN COC(=O)Cc1cc(O)cc(C(F)F)c1C#N ZINC000575387434 386949701 /nfs/dbraw/zinc/94/97/01/386949701.db2.gz FUNALWNIRIKPQS-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCOC(=O)c1ccc(CO)c(CC)c1C#N ZINC000575386276 386949975 /nfs/dbraw/zinc/94/99/75/386949975.db2.gz LURFIVBWGCFEFW-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(F)c1OC ZINC000575390366 386951224 /nfs/dbraw/zinc/95/12/24/386951224.db2.gz FGSGZHXEYLKOCP-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN NC(=S)NN=C1CCCSCC1 ZINC000575459163 387035686 /nfs/dbraw/zinc/03/56/86/387035686.db2.gz WXOBXPLLLWRULJ-UHFFFAOYSA-N 0 0 203.336 1.093 10 30 BDEERN CC=CC(=O)[C@@H]1CCCCS1(=O)=O ZINC000575580062 387049166 /nfs/dbraw/zinc/04/91/66/387049166.db2.gz SRGWPQNNUBGTOI-MAHOQKISSA-N 0 0 202.275 1.099 10 30 BDEERN N#Cc1cc(NCCO)ccc1Br ZINC000575482608 387181853 /nfs/dbraw/zinc/18/18/53/387181853.db2.gz YDXRZOVKHFCICK-UHFFFAOYSA-N 0 0 241.088 1.725 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000188005873 387244722 /nfs/dbraw/zinc/24/47/22/387244722.db2.gz CXMCSKSYRSRXEN-IJLUTSLNSA-N 0 0 238.331 1.771 10 30 BDEERN C#CC1(Oc2ccc(Br)nn2)CC1 ZINC000575600443 387356598 /nfs/dbraw/zinc/35/65/98/387356598.db2.gz WSVWFCBCUJMJEP-UHFFFAOYSA-N 0 0 239.072 1.784 10 30 BDEERN COc1ccc([C@H](C=O)C(=O)N(C)C)cc1 ZINC000575601502 387359442 /nfs/dbraw/zinc/35/94/42/387359442.db2.gz CHHPNLCVDRZPFJ-NSHDSACASA-N 0 0 221.256 1.066 10 30 BDEERN CC(C)Oc1ccc([C@@H](C=O)C(=O)N(C)C)cc1 ZINC000575602516 387371583 /nfs/dbraw/zinc/37/15/83/387371583.db2.gz QAFZZKVNNJKDTO-CYBMUJFWSA-N 0 0 249.310 1.845 10 30 BDEERN COc1cc(CC#N)cc(C)c1[N+](=O)[O-] ZINC000575673757 387342888 /nfs/dbraw/zinc/34/28/88/387342888.db2.gz NTWKAUMVGSUPKW-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN CCN(O)C(=O)c1cnc(C)cc1Cl ZINC000306573055 387426027 /nfs/dbraw/zinc/42/60/27/387426027.db2.gz HYNKUGUUNWNETE-UHFFFAOYSA-N 0 0 214.652 1.895 10 30 BDEERN N#CCc1ccc(Cl)c(N)c1[N+](=O)[O-] ZINC000575716593 387433120 /nfs/dbraw/zinc/43/31/20/387433120.db2.gz SSFSAWYMJLTRPW-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1cc(OC(F)F)c([N+](=O)[O-])cc1N ZINC000575717392 387434510 /nfs/dbraw/zinc/43/45/10/387434510.db2.gz QCJGGDMTRINQCR-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN CCOc1cc(N)c(CC#N)c(OC)c1 ZINC000575717265 387434833 /nfs/dbraw/zinc/43/48/33/387434833.db2.gz DLWUFHOTAHAVRX-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1cc(N)c(Br)c(O)c1 ZINC000575713964 387418016 /nfs/dbraw/zinc/41/80/16/387418016.db2.gz HGCSQHHKAXKPDX-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN COC(=O)CNc1cccc(F)c1C#N ZINC000036157723 387786511 /nfs/dbraw/zinc/78/65/11/387786511.db2.gz GKRDJLMQHSEFSE-UHFFFAOYSA-N 0 0 208.192 1.282 10 30 BDEERN CCOc1c(C#N)ccc(CC#N)c1[N+](=O)[O-] ZINC000575646479 387882257 /nfs/dbraw/zinc/88/22/57/387882257.db2.gz DWBIGFHXEPTELG-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163858706 388095902 /nfs/dbraw/zinc/09/59/02/388095902.db2.gz HRUXUTXDIBKOPW-LPEHRKFASA-N 0 0 210.277 1.029 10 30 BDEERN C=C(C)CNC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000251519023 388345595 /nfs/dbraw/zinc/34/55/95/388345595.db2.gz CONUEHDLAKVTPE-HBNTYKKESA-N 0 0 224.304 1.429 10 30 BDEERN C[S@](=O)Cc1cc(N)c(C#N)cc1Cl ZINC000131863092 388353691 /nfs/dbraw/zinc/35/36/91/388353691.db2.gz UFUYNEDIUVKJEW-CQSZACIVSA-N 0 0 228.704 1.672 10 30 BDEERN C#C[C@H](C)Nc1nc(F)ncc1Br ZINC000575519537 388357213 /nfs/dbraw/zinc/35/72/13/388357213.db2.gz MBTIIKPGKSIJNM-YFKPBYRVSA-N 0 0 244.067 1.234 10 30 BDEERN CC(C)N(CCC#N)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163881662 388369862 /nfs/dbraw/zinc/36/98/62/388369862.db2.gz WAAVVAAYOAJTBO-WDEREUQCSA-N 0 0 224.304 1.562 10 30 BDEERN Fc1ccc(C=Nc2nnc3nc[nH]n23)cc1 ZINC000254854068 388379763 /nfs/dbraw/zinc/37/97/63/388379763.db2.gz GLRYMWGFUPUQAN-UHFFFAOYSA-N 0 0 230.206 1.342 10 30 BDEERN C[C@@H]1C[C@@H](CNc2cc(C#N)cnn2)C[C@H](C)O1 ZINC000596221092 388409432 /nfs/dbraw/zinc/40/94/32/388409432.db2.gz UOYZHOGVCFOBMO-JGPRNRPPSA-N 0 0 246.314 1.386 10 30 BDEERN C/N=C1\S[C@H](Cc2ccccc2)[C@@H](O)N1C ZINC000137051149 388555558 /nfs/dbraw/zinc/55/55/58/388555558.db2.gz SQWBXSNKPBAHFQ-RPYXHXOLSA-N 0 0 236.340 1.581 10 30 BDEERN CC(=O)c1ccc(C#N)cc1NC[C@@H](C)CO ZINC000302093222 388619356 /nfs/dbraw/zinc/61/93/56/388619356.db2.gz HYTFRBIQJVUDMK-SECBINFHSA-N 0 0 232.283 1.801 10 30 BDEERN Cn1c(=O)cc(C=NO)c2ccccc21 ZINC000254301727 388638701 /nfs/dbraw/zinc/63/87/01/388638701.db2.gz DRKPVNLRMQAERW-UHFFFAOYSA-N 0 0 202.213 1.347 10 30 BDEERN N#Cc1ccc(-c2nsc(N)n2)nc1 ZINC000067173910 388693817 /nfs/dbraw/zinc/69/38/17/388693817.db2.gz KELQTWVENMYBPV-UHFFFAOYSA-N 0 0 203.230 1.054 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C ZINC000252683573 388770362 /nfs/dbraw/zinc/77/03/62/388770362.db2.gz OQHVUYXBVJPKCK-VFCFLDTKSA-N 0 0 210.277 1.074 10 30 BDEERN C=C(Br)CS(=O)(=O)[N-][N+]#N ZINC000575456866 388789783 /nfs/dbraw/zinc/78/97/83/388789783.db2.gz XVIGBUZRKATDQU-UHFFFAOYSA-N 0 0 226.055 1.535 10 30 BDEERN C[C@@H]1CC[C@@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575465355 388834502 /nfs/dbraw/zinc/83/45/02/388834502.db2.gz HGINLJONBSKFEL-SKDRFNHKSA-N 0 0 240.303 1.972 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)CCCOC1 ZINC000575495722 388960238 /nfs/dbraw/zinc/96/02/38/388960238.db2.gz ADNQMUBDNTWUNK-LLVKDONJSA-N 0 0 226.276 1.584 10 30 BDEERN C#C[C@@H](NC)c1occc1Br ZINC000575508885 389002639 /nfs/dbraw/zinc/00/26/39/389002639.db2.gz UHJPHYGMIJSHAM-SSDOTTSWSA-N 0 0 214.062 1.936 10 30 BDEERN C#C[C@H](NC)c1ncsc1Br ZINC000575501013 388990541 /nfs/dbraw/zinc/99/05/41/388990541.db2.gz RZYSCAKXQVDKFY-YFKPBYRVSA-N 0 0 231.118 1.799 10 30 BDEERN CCN(CC(=O)NC(C)C)c1cc(C#N)ccn1 ZINC000042388176 169720489 /nfs/dbraw/zinc/72/04/89/169720489.db2.gz ARKCWQJXVXIYLT-UHFFFAOYSA-N 0 0 246.314 1.304 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21 ZINC000248515059 533293354 /nfs/dbraw/zinc/29/33/54/533293354.db2.gz FNMWYCKRKXRSMN-GSVCSZOMSA-N 0 0 240.306 1.646 10 30 BDEERN N#Cc1ccnc(N2CCO[C@H]3CCCC[C@H]32)n1 ZINC000297525353 132221839 /nfs/dbraw/zinc/22/18/39/132221839.db2.gz OTVGCNSRJQMYBF-NEPJUHHUSA-N 0 0 244.298 1.496 10 30 BDEERN C=CCN1c2ccc(N)cc2OCC1=O ZINC000011568808 132243767 /nfs/dbraw/zinc/24/37/67/132243767.db2.gz TXLXJWZFAMXVQK-UHFFFAOYSA-N 0 0 204.229 1.180 10 30 BDEERN C=CCN1c2cc(NC(C)=O)ccc2OCC1=O ZINC000012295691 132309850 /nfs/dbraw/zinc/30/98/50/132309850.db2.gz BHGBKPDFDLFWQC-UHFFFAOYSA-N 0 0 246.266 1.556 10 30 BDEERN C[C@@H]1CCCCN1c1ncccc1/C(N)=N/O ZINC000019486783 132325538 /nfs/dbraw/zinc/32/55/38/132325538.db2.gz QBBIJPZKCGWJHR-SECBINFHSA-N 0 0 234.303 1.555 10 30 BDEERN C[C@@H]1CN(c2ccc(/C(N)=N/O)cc2)C[C@H](C)O1 ZINC000019865657 132327857 /nfs/dbraw/zinc/32/78/57/132327857.db2.gz NXDYJTPTAVOSLY-AOOOYVTPSA-N 0 0 249.314 1.395 10 30 BDEERN C[C@H](C#N)CN1CCN(c2ccccn2)CC1 ZINC000031945828 132334588 /nfs/dbraw/zinc/33/45/88/132334588.db2.gz MKQAFSOPTHYSPK-GFCCVEGCSA-N 0 0 230.315 1.363 10 30 BDEERN C[C@@H]1CCCCN1c1ccnc(/C(N)=N/O)c1 ZINC000061813570 132387204 /nfs/dbraw/zinc/38/72/04/132387204.db2.gz ASGIGWVSNQZVNO-SECBINFHSA-N 0 0 234.303 1.555 10 30 BDEERN CNC(=O)[C@H]1CCCCN1c1ccnc(C#N)c1 ZINC000061815105 132387337 /nfs/dbraw/zinc/38/73/37/132387337.db2.gz OZPZMAZONFOMAM-GFCCVEGCSA-N 0 0 244.298 1.058 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H]1CCC[C@]1(C)CO ZINC000408401597 133483735 /nfs/dbraw/zinc/48/37/35/133483735.db2.gz CVWYQEBNRAUJAU-WDEREUQCSA-N 0 0 247.360 1.033 10 30 BDEERN Cc1cc(N2CCO[C@@H](C#N)C2)c(C#N)c(C)n1 ZINC000157460134 133486717 /nfs/dbraw/zinc/48/67/17/133486717.db2.gz WACBORUYOBXDMI-NSHDSACASA-N 0 0 242.282 1.299 10 30 BDEERN Cc1coc(C)c1C(=O)N1CCN(C)[C@@H](C#N)C1 ZINC000284524548 133562967 /nfs/dbraw/zinc/56/29/67/133562967.db2.gz CCJYMJSGNNDHAD-NSHDSACASA-N 0 0 247.298 1.176 10 30 BDEERN CN(C)C(=O)N[C@H]1CCCN(C(C)(C)C#N)C1 ZINC000334652991 133725274 /nfs/dbraw/zinc/72/52/74/133725274.db2.gz PPSLABZCPCIFRW-JTQLQIEISA-N 0 0 238.335 1.024 10 30 BDEERN C=CCCS(=O)(=O)N[C@@H](C)c1ncc(C)o1 ZINC000352080885 134061198 /nfs/dbraw/zinc/06/11/98/134061198.db2.gz BPOBKXILQIQMCJ-VIFPVBQESA-N 0 0 244.316 1.540 10 30 BDEERN C=CCCS(=O)(=O)N[C@H](C)c1ncc(C)o1 ZINC000352080884 134061244 /nfs/dbraw/zinc/06/12/44/134061244.db2.gz BPOBKXILQIQMCJ-SECBINFHSA-N 0 0 244.316 1.540 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CC=CC1 ZINC000336411622 134146523 /nfs/dbraw/zinc/14/65/23/134146523.db2.gz IHBNKHPQFJLVOB-GHMZBOCLSA-N 0 0 204.273 1.761 10 30 BDEERN Cc1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)c(=O)[nH]1 ZINC000336499825 134148556 /nfs/dbraw/zinc/14/85/56/134148556.db2.gz KRQSNBYMFDHAGB-ONGXEEELSA-N 0 0 245.282 1.518 10 30 BDEERN Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c(=O)[nH]1 ZINC000336499824 134148639 /nfs/dbraw/zinc/14/86/39/134148639.db2.gz KRQSNBYMFDHAGB-MWLCHTKSSA-N 0 0 245.282 1.518 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1O ZINC000147700462 134445296 /nfs/dbraw/zinc/44/52/96/134445296.db2.gz PATJIZZTSOHPSM-KCJUWKMLSA-N 0 0 248.257 1.953 10 30 BDEERN CCc1nccn1[C@H]1CCCN(CC#N)C1 ZINC000105897059 134491037 /nfs/dbraw/zinc/49/10/37/134491037.db2.gz JJTFBQGJGYPHMQ-NSHDSACASA-N 0 0 218.304 1.606 10 30 BDEERN O=C1/C(=N\O)CCN1c1cccc(Cl)c1 ZINC000045929824 134611190 /nfs/dbraw/zinc/61/11/90/134611190.db2.gz XPGRDKQYUYTIFL-XFXZXTDPSA-N 0 0 224.647 1.907 10 30 BDEERN N#CCN[C@H]1CCCC[C@@H]1n1cccn1 ZINC000128059121 134611212 /nfs/dbraw/zinc/61/12/12/134611212.db2.gz NCDIBKLIOYSAPH-QWRGUYRKSA-N 0 0 204.277 1.480 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1CCCO[C@H]1C ZINC000408328973 134724467 /nfs/dbraw/zinc/72/44/67/134724467.db2.gz LGDJZQGEBXHFGD-OUAUKWLOSA-N 0 0 224.304 1.420 10 30 BDEERN Cc1ncsc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061889045 134804104 /nfs/dbraw/zinc/80/41/04/134804104.db2.gz VEMMTSCKBDMMRE-DTWKUNHWSA-N 0 0 235.312 1.874 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CCCOC1 ZINC000062235402 134809372 /nfs/dbraw/zinc/80/93/72/134809372.db2.gz GLCPOHUDASUBTJ-HBNTYKKESA-N 0 0 222.288 1.221 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H](c2nnc(C3CC3)[nH]2)C1 ZINC000248477756 135013691 /nfs/dbraw/zinc/01/36/91/135013691.db2.gz YYZSNEXBLXZNQC-MWLCHTKSSA-N 0 0 245.330 1.774 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NS(=O)(=O)CC1CC1 ZINC000086497260 135086190 /nfs/dbraw/zinc/08/61/90/135086190.db2.gz BVIJLQCFINYEKW-VHSXEESVSA-N 0 0 228.317 1.008 10 30 BDEERN CN1CC[C@H](Nc2ccc(F)cc2C#N)C1=O ZINC000078295750 135118507 /nfs/dbraw/zinc/11/85/07/135118507.db2.gz XXBCSSOSARWFDM-NSHDSACASA-N 0 0 233.246 1.340 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000253096986 135120831 /nfs/dbraw/zinc/12/08/31/135120831.db2.gz RDUFOWWUTZMDJZ-FDYHWXHSSA-N 0 0 222.332 1.914 10 30 BDEERN CC1(C)NC(=O)N([C@@H]2CCC[C@H]2C#N)C1=O ZINC000259605445 135143371 /nfs/dbraw/zinc/14/33/71/135143371.db2.gz FRBDHXHNWUGPCV-JGVFFNPUSA-N 0 0 221.260 1.009 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cc[nH]c1 ZINC000259892486 135145076 /nfs/dbraw/zinc/14/50/76/135145076.db2.gz OXBZDBSZLCUERE-SCZZXKLOSA-N 0 0 203.245 1.437 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)nn1C ZINC000259942454 135145609 /nfs/dbraw/zinc/14/56/09/135145609.db2.gz RMFCGAOZDNUCGZ-UWVGGRQHSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)[nH]n1 ZINC000259986914 135146023 /nfs/dbraw/zinc/14/60/23/135146023.db2.gz UKUZYALEZRRFON-IUCAKERBSA-N 0 0 218.260 1.140 10 30 BDEERN C#CCN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F ZINC000121223165 135222324 /nfs/dbraw/zinc/22/23/24/135222324.db2.gz UJIVHOVBMFJTQO-GXFFZTMASA-N 0 0 237.249 1.706 10 30 BDEERN CC(C)(C)CS(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000080189911 135368300 /nfs/dbraw/zinc/36/83/00/135368300.db2.gz DMRGRJFFOUXRTL-ZJUUUORDSA-N 0 0 244.360 1.644 10 30 BDEERN C=CC[C@@H](CC)NC(=O)[C@@]1(OC)CCOC1 ZINC000281167707 135370239 /nfs/dbraw/zinc/37/02/39/135370239.db2.gz XJILUFNKXMMMRC-ZYHUDNBSSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@@H](C(=O)OC(C)(C)C)N(C)CCCC#N ZINC000081566653 135387511 /nfs/dbraw/zinc/38/75/11/135387511.db2.gz UKMPLAVUOGSAFQ-JTQLQIEISA-N 0 0 226.320 1.952 10 30 BDEERN C=CCS(=O)(=O)N(C)C/C(Cl)=C/Cl ZINC000280868484 135496404 /nfs/dbraw/zinc/49/64/04/135496404.db2.gz ZSSWHSDVMJWFCK-ALCCZGGFSA-N 0 0 244.143 1.753 10 30 BDEERN CCOc1cc(CC#N)c(C#N)c([N+](=O)[O-])c1 ZINC000575645364 398044548 /nfs/dbraw/zinc/04/45/48/398044548.db2.gz AXQQVFAAWTZGJT-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN COc1nccc(C(F)(F)F)c1C#N ZINC000261025700 398118623 /nfs/dbraw/zinc/11/86/23/398118623.db2.gz AZAATZFPAJNHRK-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000248402231 322870010 /nfs/dbraw/zinc/87/00/10/322870010.db2.gz UQERRQJQPSATDK-WRWGMCAJSA-N 0 0 238.331 1.998 10 30 BDEERN N#Cc1cnc(NCC[C@@H]2CCCO2)cn1 ZINC000070943147 409901693 /nfs/dbraw/zinc/90/16/93/409901693.db2.gz GJHLKSJFMFBEPW-JTQLQIEISA-N 0 0 218.260 1.329 10 30 BDEERN CCCn1cnc2cc(/C(N)=N/O)ccc21 ZINC000065335554 409993536 /nfs/dbraw/zinc/99/35/36/409993536.db2.gz KVVMLMLFODLQMW-UHFFFAOYSA-N 0 0 218.260 1.541 10 30 BDEERN C#CCN[C@@](C)(C(=O)OC)c1ccc(CC)cc1 ZINC000051964548 166191047 /nfs/dbraw/zinc/19/10/47/166191047.db2.gz QFUCIALKJWXHNU-OAHLLOKOSA-N 0 0 245.322 1.860 10 30 BDEERN C#CCN[C@@H](C#N)c1c(F)cccc1F ZINC000051962615 166191126 /nfs/dbraw/zinc/19/11/26/166191126.db2.gz MKLYTTHJMKWASU-JTQLQIEISA-N 0 0 206.195 1.752 10 30 BDEERN C#CCN[C@@H]1CCS(=O)(=O)c2ccccc21 ZINC000037184847 166191182 /nfs/dbraw/zinc/19/11/82/166191182.db2.gz FIMDPSJDEIBXTA-LLVKDONJSA-N 0 0 235.308 1.128 10 30 BDEERN C#CCN[C@H](C(=O)OC)c1cccc(F)c1F ZINC000104236937 166192425 /nfs/dbraw/zinc/19/24/25/166192425.db2.gz RWSAUGDZSDMEEY-NSHDSACASA-N 0 0 239.221 1.402 10 30 BDEERN C#CCN[C@H](C#N)c1ccc(C(=O)OC)cc1 ZINC000051963083 166192725 /nfs/dbraw/zinc/19/27/25/166192725.db2.gz WTOUSKHRPCVOQH-GFCCVEGCSA-N 0 0 228.251 1.261 10 30 BDEERN C#CCOc1cc([N+](=O)[O-])c(C=O)cc1OC ZINC000037226464 166197502 /nfs/dbraw/zinc/19/75/02/166197502.db2.gz PUSZPHMNDRYAMQ-UHFFFAOYSA-N 0 0 235.195 1.428 10 30 BDEERN C#CCOc1cc(O[C@@H](C)C(C)C)ncn1 ZINC000039121146 166197888 /nfs/dbraw/zinc/19/78/88/166197888.db2.gz WPTAQNRVWWCXPM-JTQLQIEISA-N 0 0 220.272 1.912 10 30 BDEERN C#Cc1cccc(NC(=O)[C@@]2(OC)CCOC2)c1 ZINC000276360241 166223030 /nfs/dbraw/zinc/22/30/30/166223030.db2.gz ABVOSPSWKXYHKJ-CQSZACIVSA-N 0 0 245.278 1.412 10 30 BDEERN C=CCN1C(=O)[C@H]2C[C@@]2(c2ccc(N)cc2)C1=O ZINC000028091001 166350266 /nfs/dbraw/zinc/35/02/66/166350266.db2.gz YIWKQBAAMVQYSJ-RISCZKNCSA-N 0 0 242.278 1.081 10 30 BDEERN C=CCN1C[C@H](c2ccc(F)cc2)OCC1=O ZINC000034844007 166361068 /nfs/dbraw/zinc/36/10/68/166361068.db2.gz DMYQGONJVCFNPQ-GFCCVEGCSA-N 0 0 235.258 1.912 10 30 BDEERN C=CCNC(=O)CCC(=O)c1ccc(N)cc1 ZINC000049822413 166362495 /nfs/dbraw/zinc/36/24/95/166362495.db2.gz XOFNIJQHIVIJKN-UHFFFAOYSA-N 0 0 232.283 1.534 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1cccc(F)c1C#N ZINC000036157924 166385119 /nfs/dbraw/zinc/38/51/19/166385119.db2.gz WRCWSUKDRBHGJH-SECBINFHSA-N 0 0 247.273 1.800 10 30 BDEERN C=CCNC(=S)N/N=C/c1cccs1 ZINC000006158463 166394632 /nfs/dbraw/zinc/39/46/32/166394632.db2.gz CMWOFFHAOZAYOD-YRNVUSSQSA-N 0 0 225.342 1.732 10 30 BDEERN C=CCNC(=S)N/N=C/c1ccccc1F ZINC000006158466 166395234 /nfs/dbraw/zinc/39/52/34/166395234.db2.gz BSSRGCQLVSQGET-RIYZIHGNSA-N 0 0 237.303 1.810 10 30 BDEERN C=CCS(=O)(=O)N(C)CCCCC ZINC000336655765 166426994 /nfs/dbraw/zinc/42/69/94/166426994.db2.gz PLHGNYAWEYWJJF-UHFFFAOYSA-N 0 0 205.323 1.624 10 30 BDEERN CC(C)(C)N=C(NC#N)Nc1ccncc1 ZINC000026576896 166517283 /nfs/dbraw/zinc/51/72/83/166517283.db2.gz JLILGSIKDCNUNZ-UHFFFAOYSA-N 0 0 217.276 1.719 10 30 BDEERN CC(C)NC(=O)CN(CCC#N)c1ccccc1 ZINC000019438644 167051149 /nfs/dbraw/zinc/05/11/49/167051149.db2.gz WYZVBUCEGPXBMA-UHFFFAOYSA-N 0 0 245.326 1.931 10 30 BDEERN CC(C)NC(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000054825322 167061554 /nfs/dbraw/zinc/06/15/54/167061554.db2.gz DBSLTEOHIUDFMV-MNOVXSKESA-N 0 0 223.320 1.183 10 30 BDEERN CC(C)NC(=S)N/N=C/c1ccc[nH]1 ZINC000007735264 167092025 /nfs/dbraw/zinc/09/20/25/167092025.db2.gz AYOVARVBFCQGPL-IZZDOVSWSA-N 0 0 210.306 1.221 10 30 BDEERN CC(C)c1ccc([C@@H](C#N)NCCO)cc1 ZINC000020174349 167609946 /nfs/dbraw/zinc/60/99/46/167609946.db2.gz LDXZVEORARMGBM-CYBMUJFWSA-N 0 0 218.300 1.957 10 30 BDEERN CCN(CC/C(N)=N/O)c1cccc(OC)n1 ZINC000104105559 169807001 /nfs/dbraw/zinc/80/70/01/169807001.db2.gz WBFZULJXTDWAHW-UHFFFAOYSA-N 0 0 238.291 1.053 10 30 BDEERN C=CC[C@H]1CCC[N@@H+]([C@@H](C=C)C(=O)[O-])C1 ZINC000656759346 411354392 /nfs/dbraw/zinc/35/43/92/411354392.db2.gz DCBHJHHNCQHPJF-QWRGUYRKSA-N 0 0 209.289 1.914 10 30 BDEERN CC1=CC(=O)N(Cc2ccc(C#N)cc2F)C1=O ZINC000103955862 168092694 /nfs/dbraw/zinc/09/26/94/168092694.db2.gz GPDDUCRKOMXXNI-UHFFFAOYSA-N 0 0 244.225 1.512 10 30 BDEERN Cc1[nH]oc(=O)c1C=C1C(C)=NOC1=O ZINC000005764965 168136950 /nfs/dbraw/zinc/13/69/50/168136950.db2.gz DGDKOCPQXPWWMH-XVNBXDOJSA-N 0 0 208.173 1.005 10 30 BDEERN CC1CCC(OC(=O)[C@@H](N)CS)CC1 ZINC000048633065 168166417 /nfs/dbraw/zinc/16/64/17/168166417.db2.gz PLSGVSSEPDVWAM-HACHORDNSA-N 0 0 217.334 1.365 10 30 BDEERN CCC(=O)NCc1ccc(C#CCCO)cc1 ZINC000049589122 168233120 /nfs/dbraw/zinc/23/31/20/168233120.db2.gz JVNKTUWBIBGWJY-UHFFFAOYSA-N 0 0 231.295 1.447 10 30 BDEERN CCC(=O)NCc1cccc(C#CCO)c1 ZINC000049588123 168233468 /nfs/dbraw/zinc/23/34/68/168233468.db2.gz LFBMIGHVULWBAM-UHFFFAOYSA-N 0 0 217.268 1.057 10 30 BDEERN CCN(C[C@@H](C)C#N)C(=O)c1cc(N)c[nH]1 ZINC000040330090 169878830 /nfs/dbraw/zinc/87/88/30/169878830.db2.gz VZDYFLIBQGBUSC-QMMMGPOBSA-N 0 0 220.276 1.219 10 30 BDEERN CCNC(=O)[C@@H](C)NCc1cc(C#N)ccc1F ZINC000049202299 170088086 /nfs/dbraw/zinc/08/80/86/170088086.db2.gz SPPLWYHCDYNFMI-SECBINFHSA-N 0 0 249.289 1.312 10 30 BDEERN CCNC(=O)[C@H](C)N[C@@H](CC#N)c1ccccc1 ZINC000055018016 170095867 /nfs/dbraw/zinc/09/58/67/170095867.db2.gz NFXBNKJNNWEXMF-AAEUAGOBSA-N 0 0 245.326 1.756 10 30 BDEERN CCNC(=O)[C@H](C)Oc1ccc(CC#N)cc1 ZINC000020306983 170096382 /nfs/dbraw/zinc/09/63/82/170096382.db2.gz MDKNZCRZCLDPLK-JTQLQIEISA-N 0 0 232.283 1.656 10 30 BDEERN CCNC(=O)[C@H](C)Nc1cccc(C#N)c1 ZINC000020309154 170096625 /nfs/dbraw/zinc/09/66/25/170096625.db2.gz KNABKHSPDBKDKE-VIFPVBQESA-N 0 0 217.272 1.495 10 30 BDEERN CCNC(=S)N/N=C/[C@H]1CC=CCC1 ZINC000006843267 170105536 /nfs/dbraw/zinc/10/55/36/170105536.db2.gz WLNFMELKVVEJJS-KWINOFQJSA-N 0 0 211.334 1.813 10 30 BDEERN CCNC1=C(C)C(=O)c2ccccc2C1=O ZINC000005398331 170108359 /nfs/dbraw/zinc/10/83/59/170108359.db2.gz BYYBBBJMRPEUOI-UHFFFAOYSA-N 0 0 215.252 1.949 10 30 BDEERN CCNC1(C#N)CCC2(CC1)OCCO2 ZINC000020379220 170108816 /nfs/dbraw/zinc/10/88/16/170108816.db2.gz MGQJGXSSOJBSHC-UHFFFAOYSA-N 0 0 210.277 1.175 10 30 BDEERN CCN[C@H](C#N)c1cc(OC)ccc1OC ZINC000020175832 170155882 /nfs/dbraw/zinc/15/58/82/170155882.db2.gz ZDZOLUREOIDCAA-LLVKDONJSA-N 0 0 220.272 1.878 10 30 BDEERN CCNc1cc(C(=O)N(C)[C@H](C)CC#N)ccn1 ZINC000063098414 170171202 /nfs/dbraw/zinc/17/12/02/170171202.db2.gz UIHWPUAAOPMTPO-SNVBAGLBSA-N 0 0 246.314 1.888 10 30 BDEERN CCOC(=O)C(=O)Nc1cccc(F)c1C#N ZINC000027854603 170184230 /nfs/dbraw/zinc/18/42/30/170184230.db2.gz LOVDKKNMIDBOJT-UHFFFAOYSA-N 0 0 236.202 1.199 10 30 BDEERN CCOC(=O)CC(=O)COc1ccccc1C#N ZINC000070169161 170192886 /nfs/dbraw/zinc/19/28/86/170192886.db2.gz BAXOWAAOUBDBIX-UHFFFAOYSA-N 0 0 247.250 1.459 10 30 BDEERN CCOC(=O)CNCc1ccc(C#N)cc1 ZINC000037472487 170225782 /nfs/dbraw/zinc/22/57/82/170225782.db2.gz CXLXAHJXVJDTBE-UHFFFAOYSA-N 0 0 218.256 1.211 10 30 BDEERN CCOC(=O)CN[C@H](C#N)c1cccc(C)c1 ZINC000019987841 170226041 /nfs/dbraw/zinc/22/60/41/170226041.db2.gz MWUCRWKABAYYEI-GFCCVEGCSA-N 0 0 232.283 1.712 10 30 BDEERN CCOC(=O)[C@@]1(OCC)O[C@H]1CC(C)C ZINC000038417260 170263398 /nfs/dbraw/zinc/26/33/98/170263398.db2.gz QZQQSCBYBLISPJ-ONGXEEELSA-N 0 0 216.277 1.727 10 30 BDEERN CCOC(=O)c1cccnc1N(C)CCC#N ZINC000019834319 170300349 /nfs/dbraw/zinc/30/03/49/170300349.db2.gz DOQHPRCALIMTMF-UHFFFAOYSA-N 0 0 233.271 1.608 10 30 BDEERN CCOc1cc(/C=N\n2cnnc2)ccc1O ZINC000036482224 170515997 /nfs/dbraw/zinc/51/59/97/170515997.db2.gz HSFWYOMSBYLXGW-NSIKDUERSA-N 0 0 232.243 1.265 10 30 BDEERN CC[C@@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1OC ZINC000050374286 170658855 /nfs/dbraw/zinc/65/88/55/170658855.db2.gz LEGKYYBZTRANAY-AEJSXWLSSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@@H](C#N)[S@@](=O)c1ccncc1N ZINC000050477850 170660703 /nfs/dbraw/zinc/66/07/03/170660703.db2.gz IQQLOSAXHBGAJG-WJWGPLDTSA-N 0 0 209.274 1.074 10 30 BDEERN CC[C@H](C)NC(=O)[C@@H](C)N(CCC#N)C1CC1 ZINC000042549031 171331401 /nfs/dbraw/zinc/33/14/01/171331401.db2.gz YTWUZUPEZTVFPP-WDEREUQCSA-N 0 0 237.347 1.668 10 30 BDEERN CC[C@H](NC(=O)C/C(N)=N/O)C1CCCCC1 ZINC000052344529 171495388 /nfs/dbraw/zinc/49/53/88/171495388.db2.gz YKZOWIOHBPQPBO-JTQLQIEISA-N 0 0 241.335 1.598 10 30 BDEERN CC[C@H](Nc1ccc(F)c(C#N)c1)C(N)=O ZINC000061677300 171551069 /nfs/dbraw/zinc/55/10/69/171551069.db2.gz BAEGJZJXRNYCMI-JTQLQIEISA-N 0 0 221.235 1.373 10 30 BDEERN CN(C)/C=N/C(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000004323252 172352785 /nfs/dbraw/zinc/35/27/85/172352785.db2.gz LUMZURMIPNGOKG-VPKPIUGHSA-N 0 0 223.345 1.415 10 30 BDEERN CN(C)C(=O)c1cc(C#CCCO)ccc1F ZINC000037569008 172387178 /nfs/dbraw/zinc/38/71/78/172387178.db2.gz MPBHNDUQKGRSCF-UHFFFAOYSA-N 0 0 235.258 1.261 10 30 BDEERN CN(CCC#N)c1cc2c(cc1N)OCCO2 ZINC000019868783 172667203 /nfs/dbraw/zinc/66/72/03/172667203.db2.gz MIDYJEGJGQXUAO-UHFFFAOYSA-N 0 0 233.271 1.390 10 30 BDEERN CN1CCN([C@@H](C#N)C2CCCCC2)CC1 ZINC000071523963 173092293 /nfs/dbraw/zinc/09/22/93/173092293.db2.gz JQSFIKJLFXLKTD-ZDUSSCGKSA-N 0 0 221.348 1.706 10 30 BDEERN CN1CCN([C@@H](C#N)c2cccc(F)c2)CC1 ZINC000026815707 173093608 /nfs/dbraw/zinc/09/36/08/173093608.db2.gz GHVDOSKSQSVWTN-ZDUSSCGKSA-N 0 0 233.290 1.638 10 30 BDEERN CNC(=O)[C@H](C)Nc1ccc(CC#N)cc1 ZINC000048695431 173304066 /nfs/dbraw/zinc/30/40/66/173304066.db2.gz RAPIJAUBIHJTND-VIFPVBQESA-N 0 0 217.272 1.299 10 30 BDEERN CNC(=O)[C@H]1CCCN1[C@@H]1CCCCC[C@@H]1C#N ZINC000042393791 173307911 /nfs/dbraw/zinc/30/79/11/173307911.db2.gz MTRAHKALZQQDCU-JHJVBQTASA-N 0 0 249.358 1.669 10 30 BDEERN CNC(=S)N/N=C(\C)c1cccs1 ZINC000007944244 173315594 /nfs/dbraw/zinc/31/55/94/173315594.db2.gz IENHATQPIVISIL-UXBLZVDNSA-N 0 0 213.331 1.566 10 30 BDEERN CNC(=S)N/N=C/c1c(F)cccc1F ZINC000003287459 173315801 /nfs/dbraw/zinc/31/58/01/173315801.db2.gz UJYMQICVOZEGSD-WLRTZDKTSA-N 0 0 229.255 1.393 10 30 BDEERN CN[C@H](C#N)CCN1CCc2ccccc21 ZINC000062368361 173441799 /nfs/dbraw/zinc/44/17/99/173441799.db2.gz VRKUXERQUPQGPZ-LBPRGKRZSA-N 0 0 215.300 1.551 10 30 BDEERN COC(=O)N(C)Cc1ccc(C#CCCO)cc1 ZINC000049589833 173648737 /nfs/dbraw/zinc/64/87/37/173648737.db2.gz OZSKIHMRRIMABO-UHFFFAOYSA-N 0 0 247.294 1.619 10 30 BDEERN COC(=O)c1ccccc1NCCC#N ZINC000033433024 173899545 /nfs/dbraw/zinc/89/95/45/173899545.db2.gz JOQCNTQZZUCAED-UHFFFAOYSA-N 0 0 204.229 1.799 10 30 BDEERN COCC(=O)[C@H](C#N)c1ccc(OC)c(OC)c1 ZINC000072417143 174062337 /nfs/dbraw/zinc/06/23/37/174062337.db2.gz LXFWPVXCXWCGOW-SNVBAGLBSA-N 0 0 249.266 1.526 10 30 BDEERN COCCC(=O)N[C@H](C#N)c1ccccc1 ZINC000053731259 174133700 /nfs/dbraw/zinc/13/37/00/174133700.db2.gz ATATYPLMRFDYES-LLVKDONJSA-N 0 0 218.256 1.404 10 30 BDEERN COCCN(CCC#N)c1cc(N)ccc1C ZINC000071225562 174289450 /nfs/dbraw/zinc/28/94/50/174289450.db2.gz BGJFBVBJJSFGMU-UHFFFAOYSA-N 0 0 233.315 1.944 10 30 BDEERN COCCN(CCC#N)c1ccc(C)cc1N ZINC000071225368 174290018 /nfs/dbraw/zinc/29/00/18/174290018.db2.gz DKCUDTNSOACFMF-UHFFFAOYSA-N 0 0 233.315 1.944 10 30 BDEERN COCCN[C@@H](C#N)c1ccc2c(c1)OCCO2 ZINC000020175599 174337404 /nfs/dbraw/zinc/33/74/04/174337404.db2.gz DLLMIPMRFBASFR-NSHDSACASA-N 0 0 248.282 1.258 10 30 BDEERN COCCOCCOc1cccc(C#CC[NH3+])c1 ZINC000049610715 174359608 /nfs/dbraw/zinc/35/96/08/174359608.db2.gz WVYCLVZFCYVOHJ-UHFFFAOYSA-N 0 0 249.310 1.039 10 30 BDEERN COCCOS(=O)(=O)c1ccccc1 ZINC000038351045 174365147 /nfs/dbraw/zinc/36/51/47/174365147.db2.gz HAHSSWKSMRLGHG-UHFFFAOYSA-N 0 0 216.258 1.038 10 30 BDEERN COc1cc(OC)c(C(=O)CC#N)cc1OC ZINC000034956940 175006697 /nfs/dbraw/zinc/00/66/97/175006697.db2.gz BTTCBRXVWOERQI-UHFFFAOYSA-N 0 0 235.239 1.809 10 30 BDEERN COc1cc2c(cc1C#N)CCC(=O)C2 ZINC000222930940 175020798 /nfs/dbraw/zinc/02/07/98/175020798.db2.gz DDRLIIFKMAKSDZ-UHFFFAOYSA-N 0 0 201.225 1.625 10 30 BDEERN COc1cc2cc(C#N)c(=O)[nH]c2cc1OC ZINC000011956390 175026027 /nfs/dbraw/zinc/02/60/27/175026027.db2.gz MGEPRQONJPLWNI-UHFFFAOYSA-N 0 0 230.223 1.417 10 30 BDEERN COc1cc2nc(CC#N)[nH]c2cc1OC ZINC000059480833 175028320 /nfs/dbraw/zinc/02/83/20/175028320.db2.gz LRLZZZUURZRZJK-UHFFFAOYSA-N 0 0 217.228 1.646 10 30 BDEERN COc1ccc(C#CCO)cc1NC(=O)C1CC1 ZINC000049589048 175050872 /nfs/dbraw/zinc/05/08/72/175050872.db2.gz GSBXEESOKHKCMR-UHFFFAOYSA-N 0 0 245.278 1.388 10 30 BDEERN COc1ccc(C#N)c(/C=C/N(C)C)n1 ZINC000026460264 175051248 /nfs/dbraw/zinc/05/12/48/175051248.db2.gz HIFWSLDRWDUIKE-VOTSOKGWSA-N 0 0 203.245 1.494 10 30 BDEERN COc1ccc(C)cc1C(=O)NC[C@H](C)C#N ZINC000054157455 175073290 /nfs/dbraw/zinc/07/32/90/175073290.db2.gz LCMRRBHSYKEHDO-SNVBAGLBSA-N 0 0 232.283 1.893 10 30 BDEERN COc1ccc([C@@H](N)CC#N)c(OC)c1 ZINC000071510024 175179310 /nfs/dbraw/zinc/17/93/10/175179310.db2.gz IASCVOHGPBVPFH-JTQLQIEISA-N 0 0 206.245 1.617 10 30 BDEERN COc1cccc(-c2cc(=O)[nH]cc2C#N)c1 ZINC000090554763 175233211 /nfs/dbraw/zinc/23/32/11/175233211.db2.gz SQXLNPBJDICAEB-UHFFFAOYSA-N 0 0 226.235 1.922 10 30 BDEERN COc1cccc(-c2nc(CC#N)no2)c1 ZINC000071519213 175236624 /nfs/dbraw/zinc/23/66/24/175236624.db2.gz KDLORMFQDRPGGK-UHFFFAOYSA-N 0 0 215.212 1.811 10 30 BDEERN COc1cccc(CCc2nc(CC#N)no2)c1 ZINC000071557022 175254154 /nfs/dbraw/zinc/25/41/54/175254154.db2.gz AUZWHMYXQBIRIN-UHFFFAOYSA-N 0 0 243.266 1.929 10 30 BDEERN COc1cccc(OC)c1OC[C@@H](N)CC#N ZINC000057527030 175282459 /nfs/dbraw/zinc/28/24/59/175282459.db2.gz FAEGXCSALCOELW-VIFPVBQESA-N 0 0 236.271 1.324 10 30 BDEERN CSc1nc(C)c(C(C)=O)c(N)c1C#N ZINC000090562795 175587777 /nfs/dbraw/zinc/58/77/77/175587777.db2.gz QBLCPOWEQZSYGB-UHFFFAOYSA-N 0 0 221.285 1.768 10 30 BDEERN C[C@@H](C#N)CN(C)CC(=O)Nc1ccc(N)cc1 ZINC000042454705 175595524 /nfs/dbraw/zinc/59/55/24/175595524.db2.gz IYTZUFMHRJJFNM-JTQLQIEISA-N 0 0 246.314 1.299 10 30 BDEERN C[C@@H](Cc1ccc(F)cc1)NC(=O)CC#N ZINC000062034107 175770656 /nfs/dbraw/zinc/77/06/56/175770656.db2.gz VSPJGDNOIHGHGF-VIFPVBQESA-N 0 0 220.247 1.787 10 30 BDEERN C[C@@H](NS(=O)(=O)CC#N)c1ccc(F)cc1 ZINC000044509962 175909289 /nfs/dbraw/zinc/90/92/89/175909289.db2.gz NALBNOZHPZLRLY-MRVPVSSYSA-N 0 0 242.275 1.330 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@H](N(C)CC(=O)NC2CC2)C1 ZINC000042691304 176194654 /nfs/dbraw/zinc/19/46/54/176194654.db2.gz LUABWUDIOLVOQG-NTZNESFSSA-N 0 0 249.358 1.525 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](N2CCNC(=O)C2(C)C)C1 ZINC000104142262 176219025 /nfs/dbraw/zinc/21/90/25/176219025.db2.gz CKXLNNHOAPAPCF-IJLUTSLNSA-N 0 0 249.358 1.525 10 30 BDEERN C[C@@H]1CN(C(=O)c2c[nH]c(C#N)c2)C[C@@H](C)O1 ZINC000181144064 176260033 /nfs/dbraw/zinc/26/00/33/176260033.db2.gz TXVXTRGAPRFPBK-RKDXNWHRSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1CN(Cc2cccc(/C(N)=N/O)c2)CCO1 ZINC000019440570 176304246 /nfs/dbraw/zinc/30/42/46/176304246.db2.gz HMUDRTRJEQETFB-SNVBAGLBSA-N 0 0 249.314 1.002 10 30 BDEERN C[C@@H]1C[C@@H](OC/C(N)=N/O)CC(C)(C)C1 ZINC000034958313 176382630 /nfs/dbraw/zinc/38/26/30/176382630.db2.gz CSKOMXSHOCZZKQ-RKDXNWHRSA-N 0 0 214.309 1.964 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)COc1ccccc1C#N ZINC000052290300 176399960 /nfs/dbraw/zinc/39/99/60/176399960.db2.gz KPEAMEWPPZPMPO-KOLCDFICSA-N 0 0 230.267 1.462 10 30 BDEERN C[C@H](C#N)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000103431461 176554415 /nfs/dbraw/zinc/55/44/15/176554415.db2.gz GFONPFHIDVGLLR-VGMNWLOBSA-N 0 0 206.245 1.074 10 30 BDEERN C[C@@H](C=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000039091312 176806021 /nfs/dbraw/zinc/80/60/21/176806021.db2.gz OXJVFYOMLVVZIA-YUMQZZPRSA-N 0 0 201.266 1.735 10 30 BDEERN C[C@@H](O)[C@H](C)Oc1cccc(F)c1C#N ZINC000087139071 177024158 /nfs/dbraw/zinc/02/41/58/177024158.db2.gz KHILMKPXCBYYTI-SFYZADRCSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@H]1CCC[C@H](C)C12NC(=O)N(CC#N)C2=O ZINC000019441708 177129066 /nfs/dbraw/zinc/12/90/66/177129066.db2.gz VOPPMNKFXOHTFE-IUCAKERBSA-N 0 0 235.287 1.257 10 30 BDEERN C[C@H]1CN1C1=CC(=O)c2ccccc2C1=O ZINC000027852253 177279476 /nfs/dbraw/zinc/27/94/76/177279476.db2.gz FIHCLGYJCPRBDZ-BVVIDWAXSA-N 0 0 213.236 1.654 10 30 BDEERN C[C@H]1COCCN1Cc1ccc(C#CCO)cc1 ZINC000049618262 177292804 /nfs/dbraw/zinc/29/28/04/177292804.db2.gz TZIRJCZUYLWUQB-ZDUSSCGKSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H]1Cc2[nH]c(=O)c(C#N)cc2[C@@H](C)C1 ZINC000049812449 177318783 /nfs/dbraw/zinc/31/87/83/177318783.db2.gz OMEJIMIRKJIQKH-SFYZADRCSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)N1CCN(C(C)(C)C#N)CC1 ZINC000070139297 177340531 /nfs/dbraw/zinc/34/05/31/177340531.db2.gz QJXODCUOQDQJHB-QWRGUYRKSA-N 0 0 235.331 1.089 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1cccc(C#N)c1 ZINC000076099466 177346440 /nfs/dbraw/zinc/34/64/40/177346440.db2.gz MRFXIBSAIUFNIO-KWQFWETISA-N 0 0 243.266 1.021 10 30 BDEERN C[C@H]1C[C@@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000052290370 177350564 /nfs/dbraw/zinc/35/05/64/177350564.db2.gz YFGUZLRDURROQY-RCOVLWMOSA-N 0 0 218.216 1.682 10 30 BDEERN C[C@H]1C[C@H]1C(=O)N(C)c1cccc(/C(N)=N/O)c1 ZINC000059952701 177376373 /nfs/dbraw/zinc/37/63/73/177376373.db2.gz NFSKUOWBBVIACC-GZMMTYOYSA-N 0 0 247.298 1.400 10 30 BDEERN Cc1c(C(=O)N(CCC#N)C2CC2)cnn1C ZINC000042548831 177560906 /nfs/dbraw/zinc/56/09/06/177560906.db2.gz QUXNBCQNISRQKL-UHFFFAOYSA-N 0 0 232.287 1.247 10 30 BDEERN Cc1c(N)cccc1NC(=O)CN(C)CCC#N ZINC000019833218 177614215 /nfs/dbraw/zinc/61/42/15/177614215.db2.gz OLJDEQRZQKRLRF-UHFFFAOYSA-N 0 0 246.314 1.361 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000385840994 487810376 /nfs/dbraw/zinc/81/03/76/487810376.db2.gz RCMUCNRWAQZRTF-LLVKDONJSA-N 0 0 213.277 1.128 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000130648213 322962877 /nfs/dbraw/zinc/96/28/77/322962877.db2.gz JKMQADYFZCXEIM-ZJUUUORDSA-N 0 0 210.277 1.316 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000160005494 323057360 /nfs/dbraw/zinc/05/73/60/323057360.db2.gz HMYHVLVLHBGPGQ-LPEHRKFASA-N 0 0 210.277 1.172 10 30 BDEERN CCc1nc(C#N)cc(NCC2CC(O)C2)n1 ZINC000308358575 323173985 /nfs/dbraw/zinc/17/39/85/323173985.db2.gz CEFFUAOKYVQZQP-UHFFFAOYSA-N 0 0 232.287 1.093 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@@H]3CCC[C@H]32)C1 ZINC000532335195 323252024 /nfs/dbraw/zinc/25/20/24/323252024.db2.gz OYSZBNKEYCAXTP-PCQVFGIUSA-N 0 0 218.300 1.937 10 30 BDEERN N#Cc1ncccc1NCC1CC(O)C1 ZINC000130057775 325008578 /nfs/dbraw/zinc/00/85/78/325008578.db2.gz QWACCCOIXYUVPO-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)N(CC#N)C2CCCC2)O1 ZINC000130549587 325065841 /nfs/dbraw/zinc/06/58/41/325065841.db2.gz TTZHBRNQLAWXPJ-PWSUYJOCSA-N 0 0 236.315 1.849 10 30 BDEERN C=C(C)CNC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000251519016 325677513 /nfs/dbraw/zinc/67/75/13/325677513.db2.gz CONUEHDLAKVTPE-AXFHLTTASA-N 0 0 224.304 1.429 10 30 BDEERN N#Cc1cc(N2CCn3ccnc3C2)ccn1 ZINC000062255501 488068022 /nfs/dbraw/zinc/06/80/22/488068022.db2.gz FPMLFUQLNCDIEH-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ncccc1O ZINC000408334241 488071264 /nfs/dbraw/zinc/07/12/64/488071264.db2.gz MSNURJOPEFMWKB-IUCAKERBSA-N 0 0 231.255 1.209 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC2(C1)CCOCC2 ZINC000380883863 487490672 /nfs/dbraw/zinc/49/06/72/487490672.db2.gz GOZNDRQCCJUUMU-SNVBAGLBSA-N 0 0 225.288 1.128 10 30 BDEERN C=CCNC(=O)[C@@H]1CCc2nc(C)[nH]c2C1 ZINC000220580766 490617017 /nfs/dbraw/zinc/61/70/17/490617017.db2.gz JNQAEGAWDRQNHD-SECBINFHSA-N 0 0 219.288 1.125 10 30 BDEERN C=C1CC[C@H]([C@H]2NC(=O)NC2=O)C1(C)C ZINC000107108460 518665113 /nfs/dbraw/zinc/66/51/13/518665113.db2.gz NQXWFUCLDXZLDS-HTQZYQBOSA-N 0 0 208.261 1.187 10 30 BDEERN CC(=O)N(C)[C@@H](/C(N)=N/O)c1ccc(F)cc1 ZINC000095532474 519448334 /nfs/dbraw/zinc/44/83/34/519448334.db2.gz ZNVAIIQVDRHDRO-SNVBAGLBSA-N 0 0 239.250 1.092 10 30 BDEERN C=C(Cl)CN1CC[C@H](N2CCOCC2)C1 ZINC000173933776 534438858 /nfs/dbraw/zinc/43/88/58/534438858.db2.gz VOLIOXOYOYLRPF-NSHDSACASA-N 0 0 230.739 1.145 10 30 BDEERN COc1cc(CC=O)cc2c1C(=O)OC2 ZINC000113484521 522320909 /nfs/dbraw/zinc/32/09/09/522320909.db2.gz OTZDZJPAIMWJKG-UHFFFAOYSA-N 0 0 206.197 1.107 10 30 BDEERN COC(=O)CC[C@@H](C#N)c1ccccn1 ZINC000057354492 523111154 /nfs/dbraw/zinc/11/11/54/523111154.db2.gz VZZLABZABVYNAS-VIFPVBQESA-N 0 0 204.229 1.642 10 30 BDEERN CS(=O)(=O)OC[C@@H]1CCCC1(F)F ZINC000238852503 525230824 /nfs/dbraw/zinc/23/08/24/525230824.db2.gz GIERTUZODWXHMA-LURJTMIESA-N 0 0 214.233 1.398 10 30 BDEERN C=CCNC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116412660 534860701 /nfs/dbraw/zinc/86/07/01/534860701.db2.gz RERKWPBANNYAKO-SNVBAGLBSA-N 0 0 234.303 1.105 10 30 BDEERN COc1ccc2c(c1)CCCC2=NNC(N)=S ZINC000252448280 525511536 /nfs/dbraw/zinc/51/15/36/525511536.db2.gz UYVZDOVUTIYERR-UHFFFAOYSA-N 0 0 249.339 1.569 10 30 BDEERN C[C@H](C=O)c1ccc(S(C)(=O)=O)cc1 ZINC000084324959 526217502 /nfs/dbraw/zinc/21/75/02/526217502.db2.gz AFSSQBUOSYCCOG-MRVPVSSYSA-N 0 0 212.270 1.393 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1cncc(C#N)n1 ZINC000401278856 528436929 /nfs/dbraw/zinc/43/69/29/528436929.db2.gz KONFRLVGTHSZQO-WCBMZHEXSA-N 0 0 202.261 1.949 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401887550 529347819 /nfs/dbraw/zinc/34/78/19/529347819.db2.gz FQHUAJUGHJJJEO-JBLDHEPKSA-N 0 0 224.304 1.156 10 30 BDEERN CC(C)(C#N)N1CCC[C@@H](N2CCCC2=O)C1 ZINC000336138259 534999119 /nfs/dbraw/zinc/99/91/19/534999119.db2.gz KQGQVGBMQSSPEI-LLVKDONJSA-N 0 0 235.331 1.375 10 30 BDEERN CCCCNC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061889388 535290458 /nfs/dbraw/zinc/29/04/58/535290458.db2.gz TXZUKUVYJOOXIS-ZJUUUORDSA-N 0 0 209.293 1.778 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N[C@H](C)CC#N ZINC000408271470 535931264 /nfs/dbraw/zinc/93/12/64/535931264.db2.gz WXFXIZYTGWZGLI-VWYCJHECSA-N 0 0 224.304 1.610 10 30 BDEERN NC(=O)N1CC/C(=N\O)c2ccccc21 ZINC000217217343 566343289 /nfs/dbraw/zinc/34/32/89/566343289.db2.gz LGGDBMUJQNXJSP-XYOKQWHBSA-N 0 0 205.217 1.154 10 30 BDEERN CC#CC#C/C=C1\C=C[C@]2(OC=C[C@H]2O)O1 ZINC000004097599 560194864 /nfs/dbraw/zinc/19/48/64/560194864.db2.gz FZRGCIPZQGXDCM-YCBFNFSOSA-N 0 0 214.220 1.085 10 30 in-vitro BDEERN COC(=O)[C@@]1(Cl)O[C@]1(C)CC(C)C ZINC000234588359 582460382 /nfs/dbraw/zinc/46/03/82/582460382.db2.gz KXOAVUXAINJSKZ-RKDXNWHRSA-N 0 0 206.669 1.930 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@H](C)C(F)(F)F ZINC000757134200 582510474 /nfs/dbraw/zinc/51/04/74/582510474.db2.gz LNBUAHNLJAKQDV-PHDIDXHHSA-N 0 0 226.267 1.976 10 30 BDEERN C=C[C@@H](C)NC(=S)NCC(C)(C)CO ZINC000757136242 582515522 /nfs/dbraw/zinc/51/55/22/582515522.db2.gz ZSLLTZDAAZZQSJ-MRVPVSSYSA-N 0 0 216.350 1.044 10 30 BDEERN C[C@@H](S)COCCNC(=O)OC(C)(C)C ZINC000757159447 582540709 /nfs/dbraw/zinc/54/07/09/582540709.db2.gz KTBJPOYQTSOEIG-MRVPVSSYSA-N 0 0 235.349 1.846 10 30 BDEERN C[C@@H](S)c1ccc(S(N)(=O)=O)cc1 ZINC000757160254 582543457 /nfs/dbraw/zinc/54/34/57/582543457.db2.gz NAKHLLBHRIEVPU-ZCFIWIBFSA-N 0 0 217.315 1.325 10 30 BDEERN C#C[C@H](Nc1cc[nH+]cc1C(=O)[O-])C(C)C ZINC000300990180 582601615 /nfs/dbraw/zinc/60/16/15/582601615.db2.gz VMABORBJDSCWRL-JTQLQIEISA-N 0 0 218.256 1.850 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc(F)cc1C#N ZINC000131905641 591676382 /nfs/dbraw/zinc/67/63/82/591676382.db2.gz QFTGILLLZMORJF-JGVFFNPUSA-N 0 0 208.236 1.879 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC)C[C@H](C)C#N ZINC000300624442 592516384 /nfs/dbraw/zinc/51/63/84/592516384.db2.gz MFQRUNXAOAIVRH-WOPDTQHZSA-N 0 0 238.331 1.810 10 30 BDEERN COC1CC(NC(=O)C2(C#N)CCCC2)C1 ZINC000230629445 635490202 /nfs/dbraw/zinc/49/02/02/635490202.db2.gz JITJJWSIGOXAST-UHFFFAOYSA-N 0 0 222.288 1.364 10 30 BDEERN Cc1nc(C#N)cc(N2CCC[C@H](O)[C@H]2C)n1 ZINC000308385549 631307584 /nfs/dbraw/zinc/30/75/84/631307584.db2.gz UFAYFKWFTFDKBD-KCJUWKMLSA-N 0 0 232.287 1.006 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1nc(Cl)c(C#N)s1 ZINC000307401656 632569252 /nfs/dbraw/zinc/56/92/52/632569252.db2.gz BRYATFUMCWNUEJ-RFZPGFLSSA-N 0 0 231.708 1.849 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cc(C#N)ncn2)C1 ZINC000310267610 632713862 /nfs/dbraw/zinc/71/38/62/632713862.db2.gz BVKXIHBXLRMENU-SNVBAGLBSA-N 0 0 230.271 1.154 10 30 BDEERN Cc1cc(C#N)ccc1NC[C@H]1CN(C)CCO1 ZINC000310536584 632754680 /nfs/dbraw/zinc/75/46/80/632754680.db2.gz YVJPNVZTGLTTBY-ZDUSSCGKSA-N 0 0 245.326 1.609 10 30 BDEERN COC(=O)[C@@H]1CN(c2ccc(C#N)cn2)C[C@@H]1C ZINC000227810489 632908493 /nfs/dbraw/zinc/90/84/93/632908493.db2.gz JWYAUXPMQODMHK-GXSJLCMTSA-N 0 0 245.282 1.199 10 30 BDEERN Cc1cnc([C@@H](C)NCCO[C@H](C)C#N)o1 ZINC000304238082 635939263 /nfs/dbraw/zinc/93/92/63/635939263.db2.gz MZYHJWFWHTXTAA-PSASIEDQSA-N 0 0 223.276 1.562 10 30 BDEERN C#C[C@H](C)Nc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000166867179 640683507 /nfs/dbraw/zinc/68/35/07/640683507.db2.gz KUCNYJVKWKTCNT-ZETCQYMHSA-N 0 0 204.229 1.522 10 30 BDEERN C#C[C@@H](C)Nc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000166867294 640683517 /nfs/dbraw/zinc/68/35/17/640683517.db2.gz KUCNYJVKWKTCNT-SSDOTTSWSA-N 0 0 204.229 1.522 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H](C#N)C1 ZINC000226715468 640791504 /nfs/dbraw/zinc/79/15/04/640791504.db2.gz AYNNXRQVDCVXRV-VWYCJHECSA-N 0 0 222.288 1.174 10 30 BDEERN C[C@H]1CCN1c1ccc(C=O)cc1C#N ZINC000675063906 640960508 /nfs/dbraw/zinc/96/05/08/640960508.db2.gz STXQSSXQCFQPMH-VIFPVBQESA-N 0 0 200.241 1.969 10 30 BDEERN N#C[C@H]1CCN(c2ncccc2C=O)C1 ZINC000675064069 640961026 /nfs/dbraw/zinc/96/10/26/640961026.db2.gz ILIVIKXTYWHKOG-SECBINFHSA-N 0 0 201.229 1.244 10 30 BDEERN COC1CC(Nc2cnccc2C#N)C1 ZINC000230601319 641070634 /nfs/dbraw/zinc/07/06/34/641070634.db2.gz NBJHEJDJQPVELA-UHFFFAOYSA-N 0 0 203.245 1.543 10 30 BDEERN C#CCCCNC(=O)N1CCS[C@@H](C)C1 ZINC000174108353 641246158 /nfs/dbraw/zinc/24/61/58/641246158.db2.gz AQGZJNZPGUZSND-JTQLQIEISA-N 0 0 226.345 1.547 10 30 BDEERN CC#CC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000232605150 641305088 /nfs/dbraw/zinc/30/50/88/641305088.db2.gz TUCNMQWOOZSJDZ-WCQYABFASA-N 0 0 221.300 1.163 10 30 BDEERN C#CCCCC(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000191322841 641914989 /nfs/dbraw/zinc/91/49/89/641914989.db2.gz SIMLBMKUQLPXCC-WDEREUQCSA-N 0 0 210.273 1.758 10 30 BDEERN C#CCCCCNC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000160747955 642318378 /nfs/dbraw/zinc/31/83/78/642318378.db2.gz DEPHWIZHYDPCOV-VXGBXAGGSA-N 0 0 238.331 1.657 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)Nc1ccc(C#N)cn1 ZINC000233946439 642712256 /nfs/dbraw/zinc/71/22/56/642712256.db2.gz WKIRSRHNDRMUKP-QWRGUYRKSA-N 0 0 245.282 1.707 10 30 BDEERN C#CCCCCC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000180237789 642781466 /nfs/dbraw/zinc/78/14/66/642781466.db2.gz ONPSJSRPZNWRMG-STQMWFEESA-N 0 0 237.343 1.847 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000180398432 642793496 /nfs/dbraw/zinc/79/34/96/642793496.db2.gz DLGVTDRYXDOSMH-OLZOCXBDSA-N 0 0 237.343 1.847 10 30 BDEERN CC[C@@H](C#N)C(=O)N[C@H]1COc2ccccc21 ZINC000070530850 643035253 /nfs/dbraw/zinc/03/52/53/643035253.db2.gz BFLLNOXKXXSZNO-ONGXEEELSA-N 0 0 230.267 1.786 10 30 BDEERN C[C@@H](C#N)CNC(=O)N[C@H]1COc2ccccc21 ZINC000182619910 643043811 /nfs/dbraw/zinc/04/38/11/643043811.db2.gz XHYCFSZFGKLVNA-ONGXEEELSA-N 0 0 245.282 1.579 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)NC(C)(C)C#N ZINC000234132535 643508286 /nfs/dbraw/zinc/50/82/86/643508286.db2.gz UEDFTCQJKGWTIH-RKDXNWHRSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@@H](O)[C@@H](C)NC(=O)c1cccc(C#N)c1 ZINC000346480462 643573060 /nfs/dbraw/zinc/57/30/60/643573060.db2.gz UHWLLZUJDLPBJH-RKDXNWHRSA-N 0 0 218.256 1.057 10 30 BDEERN Cc1cc(C#N)ccc1N[C@@H]1CCCNC1=O ZINC000050396551 643694769 /nfs/dbraw/zinc/69/47/69/643694769.db2.gz DJTQPYXJCAYXPT-GFCCVEGCSA-N 0 0 229.283 1.557 10 30 BDEERN NC(=S)NN=Cc1ccccc1C(F)(F)F ZINC000252447323 644851139 /nfs/dbraw/zinc/85/11/39/644851139.db2.gz IVJQRNPGHXNEJE-UHFFFAOYSA-N 0 0 247.245 1.873 10 30 BDEERN Cc1conc1CN[C@@H]1CCC[C@@H]1C#N ZINC000708434487 712193943 /nfs/dbraw/zinc/19/39/43/712193943.db2.gz QNMFMBWWUVJPHB-NXEZZACHSA-N 0 0 205.261 1.765 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](CF)C1 ZINC000711443952 712300875 /nfs/dbraw/zinc/30/08/75/712300875.db2.gz GERQTQOIZOHTSN-BDAKNGLRSA-N 0 0 201.241 1.307 10 30 BDEERN C#CCC[C@H](O)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000717896801 712732203 /nfs/dbraw/zinc/73/22/03/712732203.db2.gz AMYDARBZDKMTOP-SRVKXCTJSA-N 0 0 223.316 1.313 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C#Cc1ccccc1 ZINC000701213365 712018514 /nfs/dbraw/zinc/01/85/14/712018514.db2.gz OMPNDRABJOUGIZ-UONOGXRCSA-N 0 0 238.290 1.847 10 30 BDEERN C/C=C/C=C\C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000706002437 712139070 /nfs/dbraw/zinc/13/90/70/712139070.db2.gz RHSMKQLTBRXNIR-AVJDBUBASA-N 0 0 204.273 1.927 10 30 BDEERN CSC1CC(NC(=O)C2(C#N)CCC2)C1 ZINC000707294695 712169136 /nfs/dbraw/zinc/16/91/36/712169136.db2.gz WWBSHDMSFSUBCT-UHFFFAOYSA-N 0 0 224.329 1.690 10 30 BDEERN C=CCCC(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707731749 712176888 /nfs/dbraw/zinc/17/68/88/712176888.db2.gz NAGFEXKQGVTLAL-NSHDSACASA-N 0 0 209.289 1.780 10 30 BDEERN C=C[C@@H](C(=O)OC)N1CCC[C@@H](C(C)=O)C1 ZINC000707771199 712177684 /nfs/dbraw/zinc/17/76/84/712177684.db2.gz XEFPAVJCFNTKKV-MNOVXSKESA-N 0 0 225.288 1.015 10 30 BDEERN CCc1nc(C#N)cc(NC2CC(COC)C2)n1 ZINC000713925785 712473510 /nfs/dbraw/zinc/47/35/10/712473510.db2.gz CFSIFVKVFNDHOJ-UHFFFAOYSA-N 0 0 246.314 1.748 10 30 BDEERN C=C[C@@H]([NH2+]CC[C@@H]1CCC2(CCC2)O1)C(=O)[O-] ZINC000716980814 977869598 /nfs/dbraw/zinc/86/95/98/977869598.db2.gz ROPLERMPAOKTLR-WDEREUQCSA-N 0 0 239.315 1.707 10 30 BDEERN COC[C@@](C)([NH2+]Cc1ccccc1C#N)C(=O)[O-] ZINC000328449044 971474529 /nfs/dbraw/zinc/47/45/29/971474529.db2.gz OXXFOFQJKQSIPF-CYBMUJFWSA-N 0 0 248.282 1.138 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])CC1(OC)CCCCC1 ZINC000319878010 950971981 /nfs/dbraw/zinc/97/19/81/950971981.db2.gz NTSYETZNJHAYNV-UHFFFAOYSA-N 0 0 239.315 1.356 10 30 BDEERN C=CCOCC[N@@H+]1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000399074952 951631718 /nfs/dbraw/zinc/63/17/18/951631718.db2.gz MKNUSVHNXDVOJW-QWRGUYRKSA-N 0 0 227.304 1.232 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H](CCC)OC)C(=O)[O-] ZINC000382191627 971803317 /nfs/dbraw/zinc/80/33/17/971803317.db2.gz BWWFHHQQOPFCBO-DTWKUNHWSA-N 0 0 201.266 1.030 10 30 BDEERN C#CC[N@@H+](C/C=C(/C)C(=O)[O-])CC1CC1 ZINC000382521046 971819032 /nfs/dbraw/zinc/81/90/32/971819032.db2.gz AKWNEJCWHMVTOJ-POHAHGRESA-N 0 0 207.273 1.363 10 30 BDEERN C=C[C@@H]([NH2+][C@@H](C)c1cccc(O)c1)C(=O)[O-] ZINC000383937861 971903227 /nfs/dbraw/zinc/90/32/27/971903227.db2.gz KXIDQQMIVKNURK-GZMMTYOYSA-N 0 0 221.256 1.682 10 30 BDEERN C[C@@H]1CC[N@H+](CCOCCC#N)[C@@H](C(=O)[O-])C1 ZINC000385333938 971996254 /nfs/dbraw/zinc/99/62/54/971996254.db2.gz VMGIHBZFVNRWJV-GHMZBOCLSA-N 0 0 240.303 1.102 10 30 BDEERN C[C@H]1CC[N@H+](CC2(C#N)CC2)C[C@H]1C(=O)[O-] ZINC000693450159 954752873 /nfs/dbraw/zinc/75/28/73/954752873.db2.gz KSRVJSVZFDTIHT-VHSXEESVSA-N 0 0 222.288 1.333 10 30 BDEERN COCC#CC[NH+]1CCC(CCC(=O)[O-])CC1 ZINC000694756054 954784945 /nfs/dbraw/zinc/78/49/45/954784945.db2.gz HSHKFOLRIUKFOT-UHFFFAOYSA-N 0 0 239.315 1.213 10 30 BDEERN C=C[C@@H]([NH2+]Cc1ccnc(C)c1)C(=O)[O-] ZINC000391612471 972350384 /nfs/dbraw/zinc/35/03/84/972350384.db2.gz OKZOTXGXIYXIMY-SNVBAGLBSA-N 0 0 206.245 1.119 10 30 BDEERN C=CCC[N@@H+](C)CC1(O)CCC(C(=O)[O-])CC1 ZINC000382478635 968097206 /nfs/dbraw/zinc/09/72/06/968097206.db2.gz LVNWCWZMDLHWJX-UHFFFAOYSA-N 0 0 241.331 1.500 10 30 BDEERN CC#CCC[N@@H+]1CC[C@@H](C)[C@@H](C(=O)[O-])C1 ZINC000693468081 968934669 /nfs/dbraw/zinc/93/46/69/968934669.db2.gz AZLJVSRCQBUZFX-MNOVXSKESA-N 0 0 209.289 1.442 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000695712276 968959392 /nfs/dbraw/zinc/95/93/92/968959392.db2.gz WLKCTAZQEHUCKJ-GMTAPVOTSA-N 0 0 224.304 1.721 10 30 BDEERN C=C[C@H]([NH2+][C@@H]1CSC1(C)C)C(=O)[O-] ZINC000393784725 972640483 /nfs/dbraw/zinc/64/04/83/972640483.db2.gz ATIDDFMLXDTQNB-NKWVEPMBSA-N 0 0 201.291 1.109 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1C[C@H](C)O[C@H]1C)C(=O)[O-] ZINC000686349513 976106633 /nfs/dbraw/zinc/10/66/33/976106633.db2.gz AGTWRQQEIIISIT-XKNYDFJKSA-N 0 0 213.277 1.029 10 30 BDEERN C=C[C@@H]([NH2+]CCc1cccc(C)n1)C(=O)[O-] ZINC000689465017 976257065 /nfs/dbraw/zinc/25/70/65/976257065.db2.gz QFSQWMGGLXYEJO-LLVKDONJSA-N 0 0 220.272 1.161 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](C/C(C)=C/C(=O)[O-])C1 ZINC000692316552 976417351 /nfs/dbraw/zinc/41/73/51/976417351.db2.gz KEBFMRFCAKXGBO-PFEDMVJOSA-N 0 0 207.273 1.363 10 30 BDEERN CC(C)(CC[N@@H+]1CCC[C@H](C#N)C1)C(=O)[O-] ZINC000694589466 976700732 /nfs/dbraw/zinc/70/07/32/976700732.db2.gz FEIJBZXTWOESKL-SNVBAGLBSA-N 0 0 224.304 1.723 10 30 BDEERN C=C[C@H]([NH2+][C@@H]1CCCC(F)(F)C1)C(=O)[O-] ZINC000695093817 976775978 /nfs/dbraw/zinc/77/59/78/976775978.db2.gz SYGJXLRKBRPKLD-SFYZADRCSA-N 0 0 219.231 1.793 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000695711143 976803542 /nfs/dbraw/zinc/80/35/42/976803542.db2.gz RYZUQIDCMUIELB-VHSXEESVSA-N 0 0 242.344 1.571 10 30 BDEERN C=C[C@@H]([NH2+]CC(C)(C)C(C)(F)F)C(=O)[O-] ZINC000697047213 976831164 /nfs/dbraw/zinc/83/11/64/976831164.db2.gz MYZPRCZWGBZJQX-SSDOTTSWSA-N 0 0 221.247 1.897 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H](CCC)OCC)C(=O)[O-] ZINC000705317736 977273864 /nfs/dbraw/zinc/27/38/64/977273864.db2.gz DLARZZYNWUHARH-VHSXEESVSA-N 0 0 215.293 1.420 10 30 BDEERN CCCCCCC[N@@H+]1CC[C@](O)(C(=O)[O-])C1 ZINC000706467849 977333303 /nfs/dbraw/zinc/33/33/03/977333303.db2.gz BCSBIIWVJUGRHI-GFCCVEGCSA-N 0 0 229.320 1.478 10 30 BDEERN C=C(CC)C[N@@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710242864 977497193 /nfs/dbraw/zinc/49/71/93/977497193.db2.gz KWGIRFLDELIQJX-JQWIXIFHSA-N 0 0 211.305 1.995 10 30 BDEERN C=CC[C@@H](C)[N@@H+]1CC[C@@](OC)(C(=O)[O-])C1 ZINC000715023960 977688903 /nfs/dbraw/zinc/68/89/03/977688903.db2.gz QKAVSNOHHNMMIX-KOLCDFICSA-N 0 0 213.277 1.127 10 30 BDEERN C#CC[C@H]([NH2+]C1C[C@@H](C)C[C@H](C)C1)C(=O)[O-] ZINC000719370115 977999661 /nfs/dbraw/zinc/99/96/61/977999661.db2.gz VGTKHZIXCDWOOQ-NHCYSSNCSA-N 0 0 223.316 1.877 10 30 BDEERN C=CCCN(C)CC(F)(F)CNCC ZINC000685956926 538903050 /nfs/dbraw/zinc/90/30/50/538903050.db2.gz MMWQFGAEONOBNC-UHFFFAOYSA-N 0 0 206.280 1.739 10 30 BDEERN CCOC(=O)C(F)(F)CON=C(C)C ZINC000685957031 538903615 /nfs/dbraw/zinc/90/36/15/538903615.db2.gz QFKQVDTYKBQICH-UHFFFAOYSA-N 0 0 209.192 1.597 10 30 BDEERN CC(C)C(=O)C(=N)CN(C)Cc1ccccc1 ZINC000685962155 538909281 /nfs/dbraw/zinc/90/92/81/538909281.db2.gz WPBZIZDQVONJBT-ZDUSSCGKSA-N 0 0 232.327 1.591 10 30 BDEERN N#Cc1cccc([C@H]2CCN(C(N)=O)C2)c1 ZINC000616612065 349484383 /nfs/dbraw/zinc/48/43/83/349484383.db2.gz YXWAQDGIQDAYRD-NSHDSACASA-N 0 0 215.256 1.426 10 30 BDEERN Cc1cc(CN[C@H]2CCC[C@H]2C#N)no1 ZINC000054827872 178039800 /nfs/dbraw/zinc/03/98/00/178039800.db2.gz UWOMQBZIKQBNFK-ONGXEEELSA-N 0 0 205.261 1.765 10 30 BDEERN Cc1nccc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000379925667 398177144 /nfs/dbraw/zinc/17/71/44/398177144.db2.gz LEQIDLQHVRMOHL-NXEZZACHSA-N 0 0 202.261 1.889 10 30 BDEERN N#Cc1cn2cnnc2c2sccc21 ZINC000536959770 398199336 /nfs/dbraw/zinc/19/93/36/398199336.db2.gz PSQPLBHJAQAXNU-UHFFFAOYSA-N 0 0 200.226 1.816 10 30 BDEERN Cc1cc(F)ccc1S(=O)(=O)CC#N ZINC000020223233 178091555 /nfs/dbraw/zinc/09/15/55/178091555.db2.gz UBNYNTMRSUXRTG-UHFFFAOYSA-N 0 0 213.233 1.431 10 30 BDEERN Cc1cc(N)ccc1NC(=O)CN(C)CCC#N ZINC000019833209 178105674 /nfs/dbraw/zinc/10/56/74/178105674.db2.gz GFWPDUYOUWKMPS-UHFFFAOYSA-N 0 0 246.314 1.361 10 30 BDEERN N#Cc1cnc(N[C@H]2CCC[C@H]2C#N)cn1 ZINC000309470675 136218497 /nfs/dbraw/zinc/21/84/97/136218497.db2.gz AOGAEXISFAGUEW-WPRPVWTQSA-N 0 0 213.244 1.452 10 30 BDEERN Cc1cc(N2CC[C@@H]([C@H](C)O)C2)c(C#N)c(C)n1 ZINC000228113863 178117364 /nfs/dbraw/zinc/11/73/64/178117364.db2.gz FHGRHFNCGIVFKT-NWDGAFQWSA-N 0 0 245.326 1.777 10 30 BDEERN Cc1ccc(CNC(=O)C#CBr)o1 ZINC000306485679 398203866 /nfs/dbraw/zinc/20/38/66/398203866.db2.gz HHQWIEIWICYKRZ-UHFFFAOYSA-N 0 0 242.072 1.560 10 30 BDEERN Cc1cc(SCC[C@](C)(N)C#N)n(C)n1 ZINC000052311808 178218653 /nfs/dbraw/zinc/21/86/53/178218653.db2.gz YUQQKEGYOATYJH-JTQLQIEISA-N 0 0 224.333 1.452 10 30 BDEERN COC(=O)C#Cc1ccc(OC)c(F)c1 ZINC000070834946 361778086 /nfs/dbraw/zinc/77/80/86/361778086.db2.gz VUALISPDRDQEIQ-UHFFFAOYSA-N 0 0 208.188 1.359 10 30 BDEERN CSCc1ccc(F)cc1/C(N)=N/O ZINC000070850200 361799327 /nfs/dbraw/zinc/79/93/27/361799327.db2.gz WXUAFQQLKLHCDQ-UHFFFAOYSA-N 0 0 214.265 1.783 10 30 BDEERN Cc1cnn(C)c1CN[C@H]1CCCC[C@@H]1C#N ZINC000394136738 398242748 /nfs/dbraw/zinc/24/27/48/398242748.db2.gz HSPWABMVSWRJNJ-NEPJUHHUSA-N 0 0 232.331 1.901 10 30 BDEERN CC#CCN(C)Cc1cc(Br)no1 ZINC000293008284 136229544 /nfs/dbraw/zinc/22/95/44/136229544.db2.gz DISMQIYPEOQSOQ-UHFFFAOYSA-N 0 0 243.104 1.892 10 30 BDEERN Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1 ZINC000082292508 178335670 /nfs/dbraw/zinc/33/56/70/178335670.db2.gz LVGLJQGAUXWOBP-UHFFFAOYSA-N 0 0 225.255 1.488 10 30 BDEERN Cc1ccc(C#N)c(N2CC(n3cccn3)C2)n1 ZINC000371387563 178363389 /nfs/dbraw/zinc/36/33/89/178363389.db2.gz DKRPRUFFIHAYSR-UHFFFAOYSA-N 0 0 239.282 1.520 10 30 BDEERN Cc1noc(CNc2nc(C)ccc2C#N)n1 ZINC000044419498 178364731 /nfs/dbraw/zinc/36/47/31/178364731.db2.gz CRVZGVSVPLTNRL-UHFFFAOYSA-N 0 0 229.243 1.565 10 30 BDEERN Cc1cnn(-c2cc(C)ccc2/C(N)=N/O)c1 ZINC000051580201 178351642 /nfs/dbraw/zinc/35/16/42/178351642.db2.gz HLCXWCMFHWJQLQ-UHFFFAOYSA-N 0 0 230.271 1.584 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CC[C@H](C)OC2 ZINC000401935516 538950248 /nfs/dbraw/zinc/95/02/48/538950248.db2.gz MOMRUQSBZFBEEE-DLOVCJGASA-N 0 0 228.288 1.522 10 30 BDEERN CCOC(=O)[C@H]1OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403561503 538953381 /nfs/dbraw/zinc/95/33/81/538953381.db2.gz KLRIRNOFVHXNBM-OCKNEMTGSA-N 0 0 228.313 1.745 10 30 BDEERN COC(=O)[C@@]1(Cl)OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403600942 538953406 /nfs/dbraw/zinc/95/34/06/538953406.db2.gz XNWYTFYPIQXZNQ-YFWYSBGISA-N 0 0 248.731 1.922 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCO1 ZINC000259672361 349583446 /nfs/dbraw/zinc/58/34/46/349583446.db2.gz AZWKACVORLOHMT-DCAQKATOSA-N 0 0 222.288 1.364 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCO1 ZINC000259672370 349599910 /nfs/dbraw/zinc/59/99/10/349599910.db2.gz AZWKACVORLOHMT-HBNTYKKESA-N 0 0 222.288 1.364 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CO[C@H](C)[C@@H]2C ZINC000405596954 538960332 /nfs/dbraw/zinc/96/03/32/538960332.db2.gz JSGGJOTVMZOAAS-QCMRWSPLSA-N 0 0 228.288 1.378 10 30 BDEERN C[C@H](NC(=O)OC(C)(C)C)C(=O)C1=COCC1 ZINC000405601558 538960566 /nfs/dbraw/zinc/96/05/66/538960566.db2.gz VYECFWNOJDBWOT-QMMMGPOBSA-N 0 0 241.287 1.773 10 30 BDEERN C#CCN(CC(=O)C1CC1)C(=O)OC(C)(C)C ZINC000405563363 538960589 /nfs/dbraw/zinc/96/05/89/538960589.db2.gz AVEOVUMMPXZCBE-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN C=CC(=O)[C@]1(NC(=O)OC(C)(C)C)CCOC1 ZINC000405916719 538961740 /nfs/dbraw/zinc/96/17/40/538961740.db2.gz ZHMJTSVCPTVDDK-LBPRGKRZSA-N 0 0 241.287 1.425 10 30 BDEERN C#CC(=O)[C@@H]1C=C[C@H](NC(=O)OC(C)(C)C)C1 ZINC000406027665 538962348 /nfs/dbraw/zinc/96/23/48/538962348.db2.gz IAXQDARFMXZWCC-ZJUUUORDSA-N 0 0 235.283 1.658 10 30 BDEERN NC(=O)c1cc2c(cccc2OC[C@@H]2CO2)[nH]1 ZINC000002557030 342723923 /nfs/dbraw/zinc/72/39/23/342723923.db2.gz PPFALTLMNHVYKA-ZETCQYMHSA-N 0 0 232.239 1.044 10 30 BDEERN CC(=NNC1N=NC(=S)N1)c1ccccn1 ZINC000005889465 342771181 /nfs/dbraw/zinc/77/11/81/342771181.db2.gz LYBVRFYONQSMIZ-SDQBBNPISA-N 0 0 234.288 1.325 10 30 BDEERN C=CCNc1nc(Cl)ncc1[N+](=O)[O-] ZINC000004243386 398282167 /nfs/dbraw/zinc/28/21/67/398282167.db2.gz XSPPAXXDTXGXAY-UHFFFAOYSA-N 0 0 214.612 1.636 10 30 BDEERN C[C@@H]1CCN(S(=O)(=O)CCC#N)C[C@@H](C)C1 ZINC000336268993 342797074 /nfs/dbraw/zinc/79/70/74/342797074.db2.gz DDMZQWAOQQMTFN-MNOVXSKESA-N 0 0 244.360 1.598 10 30 BDEERN C=CCNc1ncc(C(=O)N[C@@H]2C[C@@H]2C)s1 ZINC000128590820 398288480 /nfs/dbraw/zinc/28/84/80/398288480.db2.gz UDNDHCUHVVWALC-JGVFFNPUSA-N 0 0 237.328 1.879 10 30 BDEERN N#Cc1c(NC(N)=S)sc2c1CCC2 ZINC000002538971 342834514 /nfs/dbraw/zinc/83/45/14/342834514.db2.gz LPCDKRXVZSWCEA-UHFFFAOYSA-N 0 0 223.326 1.764 10 30 BDEERN C=C(C)CN(C)C(=O)[C@H]1CCCO[C@@H]1C ZINC000190059810 538986838 /nfs/dbraw/zinc/98/68/38/538986838.db2.gz ZFDVVSQRELSBLA-MNOVXSKESA-N 0 0 211.305 1.836 10 30 BDEERN NN=C(N)c1c(Cl)cccc1Cl ZINC000042013687 361924844 /nfs/dbraw/zinc/92/48/44/361924844.db2.gz ITBUCKPVRJNXLB-UHFFFAOYSA-N 0 0 204.060 1.572 10 30 BDEERN C=C[C@@H](NN)[C@@H]1Cc2ccccc2S1 ZINC000097752882 342837574 /nfs/dbraw/zinc/83/75/74/342837574.db2.gz IJARZVNUYAQFJE-KOLCDFICSA-N 0 0 206.314 1.721 10 30 BDEERN N#Cc1cc(Br)ccc1OCC=O ZINC000157718807 342836849 /nfs/dbraw/zinc/83/68/49/342836849.db2.gz MEWDQJWEEJXCOB-UHFFFAOYSA-N 0 0 240.056 1.898 10 30 BDEERN C(=NN[C@H]1CCSC1)[C@@H]1CCSC1 ZINC000308348185 346866781 /nfs/dbraw/zinc/86/67/81/346866781.db2.gz WVKZZRQRRZUZFX-IUCAKERBSA-N 0 0 216.375 1.820 10 30 BDEERN C[C@@H](O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C ZINC000013333838 342865955 /nfs/dbraw/zinc/86/59/55/342865955.db2.gz NSPUEQDFCJBNBF-DMKSKQPMSA-N 0 0 224.300 1.457 10 30 biogenic,in-vitro BDEERN C#C[C@H](CC)NC(=O)C(C)(C)Br ZINC000229933683 342857404 /nfs/dbraw/zinc/85/74/04/342857404.db2.gz HXOAMXQVIZRYLO-SSDOTTSWSA-N 0 0 232.121 1.688 10 30 BDEERN COc1cc([N+](=O)[O-])c(C)cc1CC#N ZINC000218125923 398325672 /nfs/dbraw/zinc/32/56/72/398325672.db2.gz AGSHAUIWGNXRBG-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN O=C(NO)[C@@H]1CCCC[C@H]1C(F)(F)F ZINC000156926907 398339865 /nfs/dbraw/zinc/33/98/65/398339865.db2.gz PTDMWSSKERZMLN-PHDIDXHHSA-N 0 0 211.183 1.861 10 30 BDEERN Cc1nc2c(nc1C(=O)CC#N)CCCC2 ZINC000118826924 343057739 /nfs/dbraw/zinc/05/77/39/343057739.db2.gz LXRKIGFSBRUZNX-UHFFFAOYSA-N 0 0 215.256 1.760 10 30 BDEERN C=CCC[C@@H](CO)N1C(=O)C(C)=C(C)C1=O ZINC000140430476 343073193 /nfs/dbraw/zinc/07/31/93/343073193.db2.gz SPHIXXVEEYDELG-JTQLQIEISA-N 0 0 223.272 1.019 10 30 BDEERN CS(=O)(=O)OCC1(C(F)(F)F)CCC1 ZINC000165321463 343140538 /nfs/dbraw/zinc/14/05/38/343140538.db2.gz AGPWWILGGUBTKU-UHFFFAOYSA-N 0 0 232.223 1.695 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2CO)o1 ZINC000311241592 136275806 /nfs/dbraw/zinc/27/58/06/136275806.db2.gz ZNUUISRPEZRORF-GXSJLCMTSA-N 0 0 248.282 1.432 10 30 BDEERN CS(=O)(=O)OCc1cc(Cl)ccc1F ZINC000166215964 343212459 /nfs/dbraw/zinc/21/24/59/343212459.db2.gz HNHLLSOVKNZHPA-UHFFFAOYSA-N 0 0 238.667 1.955 10 30 BDEERN C=CC1CCN(C(=O)N[C@H]2CCO[C@@H]2C)CC1 ZINC000134455102 343194234 /nfs/dbraw/zinc/19/42/34/343194234.db2.gz BJSYFDXAIOMIAS-PWSUYJOCSA-N 0 0 238.331 1.771 10 30 BDEERN C#Cc1c(C)c(C(=O)OC)cc(OC)c1N ZINC000217522376 343278845 /nfs/dbraw/zinc/27/88/45/343278845.db2.gz KQHZEDZJRWUHCF-UHFFFAOYSA-N 0 0 219.240 1.354 10 30 BDEERN C[C@H](OS(C)(=O)=O)C1CCCCC1 ZINC000036467183 343319105 /nfs/dbraw/zinc/31/91/05/343319105.db2.gz MBATZZIUXVBVMA-QMMMGPOBSA-N 0 0 206.307 1.931 10 30 BDEERN CC[C@]1(C)NC(=O)[C@@H]2C[C@H](S)CN21 ZINC000039100645 343383962 /nfs/dbraw/zinc/38/39/62/343383962.db2.gz KFRZQBJPKINLNJ-ACLDMZEESA-N 0 0 200.307 1.455 10 30 BDEERN N#Cc1cccc([C@@H]2CCCN2C(N)=O)c1 ZINC000149115676 343421357 /nfs/dbraw/zinc/42/13/57/343421357.db2.gz NJTYZQANDVVJBJ-NSHDSACASA-N 0 0 215.256 1.774 10 30 BDEERN C[C@@H](CC1CC1)NC(=O)C[C@@H]1NC(=O)NC1=O ZINC000329006709 136364713 /nfs/dbraw/zinc/36/47/13/136364713.db2.gz XXDXUMGIEZQCNE-XPUUQOCRSA-N 0 0 239.275 1.774 10 30 BDEERN O=C(Cc1cncnc1)N[C@@H]1CCO[C@@H]1C1CC1 ZINC000329555646 136365887 /nfs/dbraw/zinc/36/58/87/136365887.db2.gz HCQRNWOJZPHCCB-DGCLKSJQSA-N 0 0 247.298 1.543 10 30 BDEERN Cc1cnc([C@@H](C)NC(=O)N2CCCO2)o1 ZINC000329610240 136366945 /nfs/dbraw/zinc/36/69/45/136366945.db2.gz NRYYIJGRCOYKTA-MRVPVSSYSA-N 0 0 225.248 1.595 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc(C(=O)OC)cc1 ZINC000051963085 166191448 /nfs/dbraw/zinc/19/14/48/166191448.db2.gz WTOUSKHRPCVOQH-LBPRGKRZSA-N 0 0 228.251 1.261 10 30 BDEERN CCN(C[C@@H](C)C#N)C(=O)[C@@H]1OCC[C@@H]1C ZINC000225789342 259367565 /nfs/dbraw/zinc/36/75/65/259367565.db2.gz YPIYETPYXSWWQU-GARJFASQSA-N 0 0 224.304 1.420 10 30 BDEERN Cn1cncc1C(=O)c1ccc(C#N)cc1F ZINC000205726324 343646808 /nfs/dbraw/zinc/64/68/08/343646808.db2.gz UPYCDHRKOHYYMC-UHFFFAOYSA-N 0 0 229.214 1.662 10 30 BDEERN CC[C@@H](CC#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251349411 343739937 /nfs/dbraw/zinc/73/99/37/343739937.db2.gz MCWNKRVPRQXYSH-VLEAKVRGSA-N 0 0 206.289 1.841 10 30 BDEERN C[Si](C)(C)C#Cc1cnc2nccn2c1 ZINC000207051408 343715549 /nfs/dbraw/zinc/71/55/49/343715549.db2.gz RFGZZKXCPYFTQP-UHFFFAOYSA-N 0 0 215.332 1.958 10 30 BDEERN CO[C@@H]1CCC[C@H]1NC(=O)C#CBr ZINC000306218739 343761421 /nfs/dbraw/zinc/76/14/21/343761421.db2.gz LYHFDQGLDXPZBM-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN N#CCC(=O)N1C[C@H]2CCC(F)(F)[C@@H]2C1 ZINC000409431153 343809795 /nfs/dbraw/zinc/80/97/95/343809795.db2.gz SBVTZKJQZJAREN-HTQZYQBOSA-N 0 0 214.215 1.404 10 30 BDEERN CCOCC1CCN(C(=O)CC#N)CC1 ZINC000409433346 343832060 /nfs/dbraw/zinc/83/20/60/343832060.db2.gz XYHOFCPPIJPPKB-UHFFFAOYSA-N 0 0 210.277 1.175 10 30 BDEERN N#CCn1cc(CCO)c(-c2cccnc2)n1 ZINC000409438578 343844803 /nfs/dbraw/zinc/84/48/03/343844803.db2.gz LWXHESQYOBMBEI-UHFFFAOYSA-N 0 0 228.255 1.003 10 30 BDEERN N#CCN1CCn2nc(C3CCCC3)cc2C1 ZINC000409439248 343847004 /nfs/dbraw/zinc/84/70/04/343847004.db2.gz QOGXLIWFCZPKIK-UHFFFAOYSA-N 0 0 230.315 1.880 10 30 BDEERN C#CCn1cc(C#N)c(-c2ccncc2)n1 ZINC000409439657 343847986 /nfs/dbraw/zinc/84/79/86/343847986.db2.gz QBBJNYDYOOINPZ-UHFFFAOYSA-N 0 0 208.224 1.450 10 30 BDEERN N#Cc1cc(Cl)cnc1N1CCOCC1 ZINC000409437996 343849283 /nfs/dbraw/zinc/84/92/83/343849283.db2.gz BNTCSMIBVLDKPI-UHFFFAOYSA-N 0 0 223.663 1.443 10 30 BDEERN N#C[C@@H](c1cccc(F)c1)N1CC(O)C1 ZINC000409441851 343861134 /nfs/dbraw/zinc/86/11/34/343861134.db2.gz RRYGZWDTZZXOJF-NSHDSACASA-N 0 0 206.220 1.067 10 30 BDEERN N#C[C@H](c1cccc(Cl)c1)N1CC(O)C1 ZINC000409441782 343861376 /nfs/dbraw/zinc/86/13/76/343861376.db2.gz QUNDWJBTMFOJLP-LLVKDONJSA-N 0 0 222.675 1.581 10 30 BDEERN Cc1csc(N2CCC[C@H](C=O)C2)n1 ZINC000054268628 343885017 /nfs/dbraw/zinc/88/50/17/343885017.db2.gz XAIUSWPCAHXXCT-VIFPVBQESA-N 0 0 210.302 1.867 10 30 BDEERN N#CCc1cc(-c2ccncc2)nn1CCF ZINC000409443556 343867794 /nfs/dbraw/zinc/86/77/94/343867794.db2.gz PIEFTACQDOQBHD-UHFFFAOYSA-N 0 0 230.246 1.981 10 30 BDEERN Cc1ccc(N2CCC[C@@H](C=O)C2)nc1 ZINC000054268638 343885050 /nfs/dbraw/zinc/88/50/50/343885050.db2.gz YOWZXAMHUGHKIP-LLVKDONJSA-N 0 0 204.273 1.805 10 30 BDEERN O=C[C@H]1CCCCN1c1ccc(Cl)nn1 ZINC000054268181 343885161 /nfs/dbraw/zinc/88/51/61/343885161.db2.gz MUXWBAQNTLPXSB-MRVPVSSYSA-N 0 0 225.679 1.688 10 30 BDEERN C[C@@H](NC(=O)C#CBr)C(F)F ZINC000307586117 343942795 /nfs/dbraw/zinc/94/27/95/343942795.db2.gz OSIBPRZTQCXRTE-SCSAIBSYSA-N 0 0 226.020 1.112 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H](C)C1CCCC1 ZINC000235284704 343949157 /nfs/dbraw/zinc/94/91/57/343949157.db2.gz FKFCGWMFTHYHIR-JGVFFNPUSA-N 0 0 201.335 2.000 10 30 BDEERN CC(C)(C#N)CCCN1CCOC[C@@H]1CO ZINC000159086215 347019438 /nfs/dbraw/zinc/01/94/38/347019438.db2.gz SDGUIWRZXHJTTR-NSHDSACASA-N 0 0 226.320 1.009 10 30 BDEERN C#CC[C@@H](NC1=NCCO1)c1ccccc1 ZINC000115280610 347025981 /nfs/dbraw/zinc/02/59/81/347025981.db2.gz YERYAFXEOGCHSH-GFCCVEGCSA-N 0 0 214.268 1.727 10 30 BDEERN CCC1(CCC(=O)[C@H]2O[C@H]2C)OCCO1 ZINC000255998764 168466152 /nfs/dbraw/zinc/46/61/52/168466152.db2.gz RDDIUJRQRSRCJG-WPRPVWTQSA-N 0 0 214.261 1.276 10 30 BDEERN C=CCN(CCO)c1ncc(Cl)cc1F ZINC000129655730 344214932 /nfs/dbraw/zinc/21/49/32/344214932.db2.gz NOGCCCURQCOLSP-UHFFFAOYSA-N 0 0 230.670 1.859 10 30 BDEERN C[C@H](CC#N)NC(=O)C1(Br)CCC1 ZINC000135433923 344275260 /nfs/dbraw/zinc/27/52/60/344275260.db2.gz KEIYMYTVPLIMIZ-SSDOTTSWSA-N 0 0 245.120 1.722 10 30 BDEERN NN=C(N)c1csc(Br)c1 ZINC000236166829 344305131 /nfs/dbraw/zinc/30/51/31/344305131.db2.gz DIUOYDUGZVUVGD-UHFFFAOYSA-N 0 0 220.095 1.090 10 30 BDEERN CC(C)(C#N)CC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000408272315 344421589 /nfs/dbraw/zinc/42/15/89/344421589.db2.gz BQYFQPXPDINQDM-QWRGUYRKSA-N 0 0 238.331 1.594 10 30 BDEERN CCN1CCO[C@H](CNc2cc(C#N)ccn2)C1 ZINC000166046067 344433259 /nfs/dbraw/zinc/43/32/59/344433259.db2.gz GOOOFAFZBMVTTI-GFCCVEGCSA-N 0 0 246.314 1.086 10 30 BDEERN Cc1cc(=O)[nH]cc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408271597 344414594 /nfs/dbraw/zinc/41/45/94/344414594.db2.gz PRPULCWAPWLOHE-GXSJLCMTSA-N 0 0 245.282 1.518 10 30 BDEERN CC[C@@](C)(CCO)Nc1ccnc(C#N)n1 ZINC000380765846 344438468 /nfs/dbraw/zinc/43/84/68/344438468.db2.gz XNAZJJFWONTXLF-NSHDSACASA-N 0 0 220.276 1.311 10 30 BDEERN COc1cc(C#N)nc(OC(F)(F)F)c1 ZINC000238402282 344454057 /nfs/dbraw/zinc/45/40/57/344454057.db2.gz JDNGZMZBANHYGQ-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN C[C@@H](NC(=O)c1c[nH]c(C#N)c1)[C@@H]1CCCO1 ZINC000181195677 347052424 /nfs/dbraw/zinc/05/24/24/347052424.db2.gz SANBREDKOHIRDJ-KCJUWKMLSA-N 0 0 233.271 1.184 10 30 BDEERN C=C[C@H](N[C@@H](C)c1csc(C)n1)C(=O)OC ZINC000381494481 344512907 /nfs/dbraw/zinc/51/29/07/344512907.db2.gz ZRMKUZHIDDLWEF-CBAPKCEASA-N 0 0 240.328 1.830 10 30 BDEERN N#Cc1cc(N[C@@H]2CCC[C@H]2C#N)ncn1 ZINC000381594088 344524853 /nfs/dbraw/zinc/52/48/53/344524853.db2.gz KSHLOZGYJRQTMO-WCBMZHEXSA-N 0 0 213.244 1.452 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)c(F)c1 ZINC000158112574 344546474 /nfs/dbraw/zinc/54/64/74/344546474.db2.gz GQAKCIGXWKSXLI-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN CCN1CCO[C@@H](CNc2cccc(C#N)n2)C1 ZINC000158634291 344704258 /nfs/dbraw/zinc/70/42/58/344704258.db2.gz OTJBZGHTJTYYSE-LBPRGKRZSA-N 0 0 246.314 1.086 10 30 BDEERN CSCCNc1ccc(N)c(C#N)n1 ZINC000235056882 344754477 /nfs/dbraw/zinc/75/44/77/344754477.db2.gz FXQQPPHBXAWNDR-UHFFFAOYSA-N 0 0 208.290 1.310 10 30 BDEERN Cc1ccc2c(c1)[C@@H](OS(C)(=O)=O)CC2 ZINC000166203833 344788180 /nfs/dbraw/zinc/78/81/80/344788180.db2.gz AEIBASPCMAAMJF-NSHDSACASA-N 0 0 226.297 1.959 10 30 BDEERN C[C@@H](S)C(=O)NC1C(C)(C)C1(C)C ZINC000235270048 344865047 /nfs/dbraw/zinc/86/50/47/344865047.db2.gz QCEQUQGFKSUHRU-ZCFIWIBFSA-N 0 0 201.335 1.856 10 30 BDEERN CCC[C@@H](C#N)C(=O)Nc1cnns1 ZINC000166361517 344871949 /nfs/dbraw/zinc/87/19/49/344871949.db2.gz FOMWAAHRJOYSBD-LURJTMIESA-N 0 0 210.262 1.416 10 30 BDEERN C[C@@H](S)C(=O)Nc1ccc(C#N)cc1 ZINC000235296798 344875638 /nfs/dbraw/zinc/87/56/38/344875638.db2.gz RNMUYRDQOHTQGT-SSDOTTSWSA-N 0 0 206.270 1.815 10 30 BDEERN C#CC[C@@H](C)Nc1ncnc(N)c1Cl ZINC000235398846 344902142 /nfs/dbraw/zinc/90/21/42/344902142.db2.gz ARPCPVZWSBAEEK-ZCFIWIBFSA-N 0 0 210.668 1.536 10 30 BDEERN C#C[C@H](C)Oc1cc(Br)nc(C)n1 ZINC000235547561 344937841 /nfs/dbraw/zinc/93/78/41/344937841.db2.gz CWCGCVJNWMVLIA-LURJTMIESA-N 0 0 241.088 1.948 10 30 BDEERN C#C[C@H](C)Nc1ncc(N)cc1Br ZINC000235535027 344933390 /nfs/dbraw/zinc/93/33/90/344933390.db2.gz WDDJYDWEPTYABN-LURJTMIESA-N 0 0 240.104 1.860 10 30 BDEERN CC(C)(C)OC(=O)N1[C@H](C#N)CC[C@H]1CO ZINC000238161166 344979383 /nfs/dbraw/zinc/97/93/83/344979383.db2.gz NROXSNCISGVFSD-IUCAKERBSA-N 0 0 226.276 1.270 10 30 BDEERN CCc1nn(C)cc1CN[C@H]1CCC[C@@H]1C#N ZINC000124482000 345044123 /nfs/dbraw/zinc/04/41/23/345044123.db2.gz WYWJIVSNESXEPG-MFKMUULPSA-N 0 0 232.331 1.764 10 30 BDEERN N#C[C@]1(NCc2ccccc2)CC[NH2+]C1 ZINC000238565453 345079254 /nfs/dbraw/zinc/07/92/54/345079254.db2.gz ALHAMWKZBLOUQF-GFCCVEGCSA-N 0 0 201.273 1.032 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000408328971 345179928 /nfs/dbraw/zinc/17/99/28/345179928.db2.gz LGDJZQGEBXHFGD-GMTAPVOTSA-N 0 0 224.304 1.420 10 30 BDEERN CC(C)[C@@H](C)CC(=O)N1CC(O)(CC#N)C1 ZINC000408316787 345136647 /nfs/dbraw/zinc/13/66/47/345136647.db2.gz DHJBFRYHIJTNSI-JTQLQIEISA-N 0 0 224.304 1.156 10 30 BDEERN N#Cc1ccc(F)nc1I ZINC000307190411 345158296 /nfs/dbraw/zinc/15/82/96/345158296.db2.gz XJCFKPOJTPVPON-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN CC(=O)C=C(O)C=Cc1ccc(O)cc1 ZINC000031166002 345453698 /nfs/dbraw/zinc/45/36/98/345453698.db2.gz ZSEPUIQKPYEGEY-QPJJXVBHSA-N 0 0 204.225 1.954 10 30 BDEERN C#C[C@H](C)Nc1nc(Cl)nnc1Cl ZINC000229336603 345518600 /nfs/dbraw/zinc/51/86/00/345518600.db2.gz SQALCGMVTMYKIR-BYPYZUCNSA-N 0 0 217.059 1.612 10 30 BDEERN Cc1cc(N2CC[C@H](C)[C@H](O)C2)c(C#N)c(C)n1 ZINC000092978211 345650665 /nfs/dbraw/zinc/65/06/65/345650665.db2.gz FYLSQIXMAPFFJS-LKFCYVNXSA-N 0 0 245.326 1.777 10 30 BDEERN CCOC(=O)C(C)N=Nc1ccc(Cl)nn1 ZINC000255981488 345764726 /nfs/dbraw/zinc/76/47/26/345764726.db2.gz JOVFXFVDIBNVDU-UHFFFAOYSA-N 0 0 242.666 1.481 10 30 BDEERN CCNC(=S)NN=Cc1ccccc1O ZINC000257353164 345774476 /nfs/dbraw/zinc/77/44/76/345774476.db2.gz PQOOQEGYZITVNT-UHFFFAOYSA-N 0 0 223.301 1.210 10 30 BDEERN c1cc(C[C@@H]2CO2)c2c(c1)OCCCO2 ZINC000306198425 537911811 /nfs/dbraw/zinc/91/18/11/537911811.db2.gz PNVMJWDNRDKGJB-SNVBAGLBSA-N 0 0 206.241 1.789 10 30 BDEERN C=C(CNc1ccc(C(=O)OC)cc1)C(=O)OC ZINC000034484172 345835063 /nfs/dbraw/zinc/83/50/63/345835063.db2.gz FHFZRVLFJOCMLQ-UHFFFAOYSA-N 0 0 249.266 1.614 10 30 BDEERN CC[C@H](C#N)C(C(OC)OC)C(OC)OC ZINC000144972796 345927945 /nfs/dbraw/zinc/92/79/45/345927945.db2.gz ISTLIFXHHGRBLT-MRVPVSSYSA-N 0 0 231.292 1.390 10 30 BDEERN N#Cc1ccnc(Sc2ncc[nH]2)c1 ZINC000236205612 346209979 /nfs/dbraw/zinc/20/99/79/346209979.db2.gz SBJVPLDMMMCEEP-UHFFFAOYSA-N 0 0 202.242 1.828 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12C[C@H](OC)C21CCC1 ZINC000308347711 537955068 /nfs/dbraw/zinc/95/50/68/537955068.db2.gz XXXWLJAKRAHWDA-HOTUBEGUSA-N 0 0 226.272 1.276 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1[NH2+]CCOCC(F)F ZINC000236139366 346197422 /nfs/dbraw/zinc/19/74/22/346197422.db2.gz DEWIQZJQCJABLE-ZJUUUORDSA-N 0 0 232.274 1.940 10 30 BDEERN N#Cc1cc([C@H](O)C(F)F)ccc1F ZINC000236555984 346249874 /nfs/dbraw/zinc/24/98/74/346249874.db2.gz CHFWUNDRTJKYPR-QMMMGPOBSA-N 0 0 201.147 1.996 10 30 BDEERN CNS(=O)(=O)[C@H](C)c1ccc(C#N)cc1 ZINC000669376138 537959708 /nfs/dbraw/zinc/95/97/08/537959708.db2.gz GXNMPVWNOGXPEA-MRVPVSSYSA-N 0 0 224.285 1.168 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CSC1 ZINC000601275716 347136312 /nfs/dbraw/zinc/13/63/12/347136312.db2.gz DBDPGMYEFFOFPH-APPZFPTMSA-N 0 0 210.302 1.158 10 30 BDEERN Cc1cccc([C@@H](C#N)N2CCN(C)CC2)c1 ZINC000019934136 179177157 /nfs/dbraw/zinc/17/71/57/179177157.db2.gz KPESPHWIWFWUKP-CQSZACIVSA-N 0 0 229.327 1.807 10 30 BDEERN CCn1[nH]c(=O)cc1-c1cccc(C#N)c1 ZINC000116794336 347356292 /nfs/dbraw/zinc/35/62/92/347356292.db2.gz GKJLTRRCLPCICN-UHFFFAOYSA-N 0 0 213.240 1.735 10 30 BDEERN C[C@H](C#C[Si](C)(C)C)OS(C)(=O)=O ZINC000195896491 347469450 /nfs/dbraw/zinc/46/94/50/347469450.db2.gz WECIJDDZFSZGAQ-MRVPVSSYSA-N 0 0 220.366 1.232 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1nccs1 ZINC000082493713 347664491 /nfs/dbraw/zinc/66/44/91/347664491.db2.gz BZNGBAREPLEAHK-RKDXNWHRSA-N 0 0 207.302 1.925 10 30 BDEERN C[C@H](C#N)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000036935187 347964499 /nfs/dbraw/zinc/96/44/99/347964499.db2.gz UYTKXCBJCQOVHG-SSDOTTSWSA-N 0 0 204.185 1.937 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCc1ncccn1 ZINC000595689005 348315153 /nfs/dbraw/zinc/31/51/53/348315153.db2.gz JXRSHPQSVBOCLM-WDEREUQCSA-N 0 0 216.288 1.649 10 30 BDEERN Cc1ccn2c(=O)cc(CS)nc2c1 ZINC000019414308 179412598 /nfs/dbraw/zinc/41/25/98/179412598.db2.gz WWFYTUJEGGUTIG-UHFFFAOYSA-N 0 0 206.270 1.433 10 30 BDEERN Cc1c(C#N)cccc1N1CCOCC1=O ZINC000725246250 538006463 /nfs/dbraw/zinc/00/64/63/538006463.db2.gz SQUWBELFLNYQTR-UHFFFAOYSA-N 0 0 216.240 1.230 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc(CO)cc1 ZINC000597341842 348720900 /nfs/dbraw/zinc/72/09/00/348720900.db2.gz ZKZJTMKCMLPDAD-OLZOCXBDSA-N 0 0 244.294 1.601 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@@](C)(C#N)C1 ZINC000598420775 348958121 /nfs/dbraw/zinc/95/81/21/348958121.db2.gz RSENXJGKEHRULE-SCVCMEIPSA-N 0 0 222.288 1.174 10 30 BDEERN CC(C)CSC1CC(OS(C)(=O)=O)C1 ZINC000616573633 349072092 /nfs/dbraw/zinc/07/20/92/349072092.db2.gz IHTJYCXBGPUVEZ-UHFFFAOYSA-N 0 0 238.374 1.883 10 30 BDEERN Cc1cnnc(C#Cc2ccccc2C)n1 ZINC000028701680 179748917 /nfs/dbraw/zinc/74/89/17/179748917.db2.gz TWSOFGXAGJPAEV-UHFFFAOYSA-N 0 0 209.252 1.888 10 30 BDEERN Cc1cccc(O)c1C(=O)N[C@H](C)C#N ZINC000599185982 349113130 /nfs/dbraw/zinc/11/31/30/349113130.db2.gz RGSWNZXPCUHDIR-MRVPVSSYSA-N 0 0 204.229 1.343 10 30 BDEERN CC(C)N1CCc2onc(CS)c2C1 ZINC000725252430 538033207 /nfs/dbraw/zinc/03/32/07/538033207.db2.gz KGNOSOUNLJCCLS-UHFFFAOYSA-N 0 0 212.318 1.871 10 30 BDEERN COC1CC(C(=O)N[C@@H]2CCC[C@H]2C#N)C1 ZINC000599630293 349236175 /nfs/dbraw/zinc/23/61/75/349236175.db2.gz QLJFIXXTNVMSIJ-IDWGSYCQSA-N 0 0 222.288 1.220 10 30 BDEERN C[C@H]1CN(c2ccc(C#N)nn2)CCS1 ZINC000159318302 350009978 /nfs/dbraw/zinc/00/99/78/350009978.db2.gz VOXDDVSRJSCGIK-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CC[C@@H]1CCCO1 ZINC000087215665 190999055 /nfs/dbraw/zinc/99/90/55/190999055.db2.gz IGVFIJTWMGDWID-SRVKXCTJSA-N 0 0 236.315 1.754 10 30 BDEERN Cc1nc(N[C@@H]2CCO[C@@H]2C)ccc1C#N ZINC000291955467 180024610 /nfs/dbraw/zinc/02/46/10/180024610.db2.gz NUJBGAZEXIKBDH-MWLCHTKSSA-N 0 0 217.272 1.851 10 30 BDEERN C[C@@H](C(=O)N[C@@H](C#N)C1CC1)C1CCOCC1 ZINC000132817546 191035371 /nfs/dbraw/zinc/03/53/71/191035371.db2.gz VTKZILBENHWIDU-SKDRFNHKSA-N 0 0 236.315 1.467 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@@]1(C)CCOC ZINC000212074503 538064747 /nfs/dbraw/zinc/06/47/47/538064747.db2.gz IYUWRXMJDDVEOR-NWDGAFQWSA-N 0 0 230.304 1.914 10 30 BDEERN Cc1ncc(I)cc1C#N ZINC000299890381 180164166 /nfs/dbraw/zinc/16/41/66/180164166.db2.gz YSADBIOQGLTVSE-UHFFFAOYSA-N 0 0 244.035 1.866 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@](C)(CC)C2 ZINC000004833201 538077251 /nfs/dbraw/zinc/07/72/51/538077251.db2.gz AIUHSRWMLZCVNZ-MVWJERBFSA-N 0 0 228.288 1.666 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NC[C@@H]1CCCO1 ZINC000037940282 180347572 /nfs/dbraw/zinc/34/75/72/180347572.db2.gz RILBSRABRKRPRN-NWDGAFQWSA-N 0 0 248.330 1.370 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NC[C@H]1CCCO1 ZINC000037940284 180347628 /nfs/dbraw/zinc/34/76/28/180347628.db2.gz RILBSRABRKRPRN-VXGBXAGGSA-N 0 0 248.330 1.370 10 30 BDEERN CC1(C)CC[NH+](C2CC(C#CC(=O)[O-])C2)CC1 ZINC000725265203 538092288 /nfs/dbraw/zinc/09/22/88/538092288.db2.gz NSBOGHVHRMRYED-UHFFFAOYSA-N 0 0 235.327 1.975 10 30 BDEERN C#CCNC(=O)N1CCO[C@H](c2ccc(C)o2)C1 ZINC000162723419 350421035 /nfs/dbraw/zinc/42/10/35/350421035.db2.gz YDHLOBHOUKZCTL-LBPRGKRZSA-N 0 0 248.282 1.304 10 30 BDEERN C#CCn1ccn2nc(C)c(CN=[N+]=[N-])c12 ZINC000409440028 350482539 /nfs/dbraw/zinc/48/25/39/350482539.db2.gz VGPKOCRDFKPGDI-UHFFFAOYSA-N 0 0 214.232 1.888 10 30 BDEERN Cc1nnc(N[C@@H]2CCO[C@@H]2C)c(C#N)c1C ZINC000149796163 180436432 /nfs/dbraw/zinc/43/64/32/180436432.db2.gz KDJLAMMIGDMVEP-MWLCHTKSSA-N 0 0 232.287 1.554 10 30 BDEERN Cc1nnc(N[C@@H]2C[C@@H]2C)c(C#N)c1C ZINC000052292105 180436690 /nfs/dbraw/zinc/43/66/90/180436690.db2.gz UTEPITUDDQQNCO-QUBYGPBYSA-N 0 0 202.261 1.785 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@H]2C#N)nc1 ZINC000390821748 259416325 /nfs/dbraw/zinc/41/63/25/259416325.db2.gz ZLDWKBYXQPWHHZ-WDEREUQCSA-N 0 0 212.256 1.479 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC[C@H]2C#N)nn1 ZINC000309546110 350745069 /nfs/dbraw/zinc/74/50/69/350745069.db2.gz ZWUOWRFTKGFETM-WPRPVWTQSA-N 0 0 213.244 1.452 10 30 BDEERN N#Cc1ccc([C@@H]2CCCN2C(N)=O)cc1 ZINC000616609569 350803481 /nfs/dbraw/zinc/80/34/81/350803481.db2.gz FGMQCRSIMHZQSV-NSHDSACASA-N 0 0 215.256 1.774 10 30 BDEERN CC1(CN[C@@H]2CCC[C@@H]2C#N)OCCO1 ZINC000306676904 350829619 /nfs/dbraw/zinc/82/96/19/350829619.db2.gz XKCKSARPKVQPBT-NXEZZACHSA-N 0 0 210.277 1.031 10 30 BDEERN O=C[C@]1([C@H]2CCC[C@H]2O)CCCS1 ZINC000306735657 350905846 /nfs/dbraw/zinc/90/58/46/350905846.db2.gz WJAPLACEGKQYSD-AEJSXWLSSA-N 0 0 200.303 1.612 10 30 BDEERN COC[C@H]1CCCCN1C1=CC(=O)CC1 ZINC000306755507 350968037 /nfs/dbraw/zinc/96/80/37/350968037.db2.gz PBWMYKASIOVQDX-LLVKDONJSA-N 0 0 209.289 1.734 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCc1csnn1 ZINC000398229653 351016963 /nfs/dbraw/zinc/01/69/63/351016963.db2.gz HNXWHNRQFXGQDK-SCZZXKLOSA-N 0 0 222.317 1.710 10 30 BDEERN COC(=O)N1CCN[C@H](c2cccc(C#N)c2)C1 ZINC000616632536 351112203 /nfs/dbraw/zinc/11/22/03/351112203.db2.gz QPIKILMIWIZZDJ-LBPRGKRZSA-N 0 0 245.282 1.271 10 30 BDEERN N#Cc1ccccc1[C@H]1CCCN1C(N)=O ZINC000616633205 351114725 /nfs/dbraw/zinc/11/47/25/351114725.db2.gz KPSNVSZZNIOEDP-LLVKDONJSA-N 0 0 215.256 1.774 10 30 BDEERN COC(=O)N1CCN[C@@H](c2cccc(C#N)c2)C1 ZINC000616633338 351115221 /nfs/dbraw/zinc/11/52/21/351115221.db2.gz QPIKILMIWIZZDJ-GFCCVEGCSA-N 0 0 245.282 1.271 10 30 BDEERN COC(=O)N1CCN[C@@H](c2ccccc2C#N)C1 ZINC000616633436 351115406 /nfs/dbraw/zinc/11/54/06/351115406.db2.gz WQPOHHHXDMIBRU-GFCCVEGCSA-N 0 0 245.282 1.271 10 30 BDEERN N#Cc1cccc([C@@H]2C[NH2+]CCN2C(=O)[O-])c1 ZINC000616636105 351124056 /nfs/dbraw/zinc/12/40/56/351124056.db2.gz OHXABNLRQAOVFU-NSHDSACASA-N 0 0 231.255 1.183 10 30 BDEERN Cc1ncn(CC(=O)C2=COCC2)c1C ZINC000306845650 351157718 /nfs/dbraw/zinc/15/77/18/351157718.db2.gz IXZKPBOJYJVRPM-UHFFFAOYSA-N 0 0 206.245 1.373 10 30 BDEERN C=C(Cl)CN1CCC(C#N)(OC)CC1 ZINC000306822796 351128676 /nfs/dbraw/zinc/12/86/76/351128676.db2.gz OCWYOHWQCQXNBA-UHFFFAOYSA-N 0 0 214.696 1.743 10 30 BDEERN CC(=O)N1CCOC[C@H](c2cccc(C#N)c2)C1 ZINC000616663061 351214956 /nfs/dbraw/zinc/21/49/56/351214956.db2.gz HEFMNLRQKQNQEN-CQSZACIVSA-N 0 0 244.294 1.521 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H](C)c1ncc(C)o1 ZINC000231744868 351287986 /nfs/dbraw/zinc/28/79/86/351287986.db2.gz IQNMVQNSQCSUIM-DTWKUNHWSA-N 0 0 221.260 1.710 10 30 BDEERN CC(=O)/C(C)=C/c1ccc(C(N)=O)cc1 ZINC000231745695 351288950 /nfs/dbraw/zinc/28/89/50/351288950.db2.gz ONAWJOUPSMRMAQ-BQYQJAHWSA-N 0 0 203.241 1.778 10 30 BDEERN C=C(Br)CNC(=O)c1cc(N)c[nH]1 ZINC000168159591 351323709 /nfs/dbraw/zinc/32/37/09/351323709.db2.gz RAUSGJYYRXRVPN-UHFFFAOYSA-N 0 0 244.092 1.235 10 30 BDEERN COc1c(C#N)nccc1C(F)(F)F ZINC000306914097 351327408 /nfs/dbraw/zinc/32/74/08/351327408.db2.gz QLTHAIDCDXQKMX-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C=C[C@H](C)N1CC[C@H](C)[S@@](=O)CC1 ZINC000306919689 351329668 /nfs/dbraw/zinc/32/96/68/351329668.db2.gz FDTLMUCBSYZGTO-KWBADKCTSA-N 0 0 201.335 1.404 10 30 BDEERN Nc1ccc(CC(=O)C2=CCCO2)cc1 ZINC000168313754 351375638 /nfs/dbraw/zinc/37/56/38/351375638.db2.gz PROYNXODUWUHRC-UHFFFAOYSA-N 0 0 203.241 1.685 10 30 BDEERN C[C@H]1OCC[C@@]1(C)NC(=O)C#CBr ZINC000306980802 351400884 /nfs/dbraw/zinc/40/08/84/351400884.db2.gz HFTGOAFJFHKJSM-VXNVDRBHSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@H]1CCSCCN1C(=O)CS ZINC000307077386 351465610 /nfs/dbraw/zinc/46/56/10/351465610.db2.gz MDERRQJSVIXVKO-ZETCQYMHSA-N 0 0 205.348 1.270 10 30 BDEERN CN(c1nccc(C#N)n1)[C@H]1CCSC1 ZINC000231896802 351442583 /nfs/dbraw/zinc/44/25/83/351442583.db2.gz QTYRTKYTVXHGQP-VIFPVBQESA-N 0 0 220.301 1.290 10 30 BDEERN CC[C@@H](S)C(=O)N1CCOC(C)(C)C1 ZINC000306993760 351411010 /nfs/dbraw/zinc/41/10/10/351411010.db2.gz LOHNBXUZBVQWFR-MRVPVSSYSA-N 0 0 217.334 1.332 10 30 BDEERN O=C(C#CBr)NC[C@@H]1CCC=CO1 ZINC000307002443 351413961 /nfs/dbraw/zinc/41/39/61/351413961.db2.gz FSBGAQKLEVBMGY-QMMMGPOBSA-N 0 0 244.088 1.151 10 30 BDEERN CC[C@@H]1C[C@@H]1NC(=O)C#CBr ZINC000307017188 351422810 /nfs/dbraw/zinc/42/28/10/351422810.db2.gz PQSVJEATINDHRL-RQJHMYQMSA-N 0 0 216.078 1.257 10 30 BDEERN N#CCOc1c(N)cc(Cl)cc1F ZINC000307144885 351498327 /nfs/dbraw/zinc/49/83/27/351498327.db2.gz MBCKSGROCBYHPQ-UHFFFAOYSA-N 0 0 200.600 1.964 10 30 BDEERN CS/C(=N\C#N)N[C@H]1CSC1(C)C ZINC000307146097 351499066 /nfs/dbraw/zinc/49/90/66/351499066.db2.gz GXEQAFLVKYTQNH-LURJTMIESA-N 0 0 215.347 1.670 10 30 BDEERN Cc1cc(Br)c(C(=O)NO)cn1 ZINC000307140984 351500150 /nfs/dbraw/zinc/50/01/50/351500150.db2.gz IHMQXXGHHHTIRE-UHFFFAOYSA-N 0 0 231.049 1.272 10 30 BDEERN CSC1([C@H](C#N)N2CCOCC2)CC1 ZINC000307123855 351490630 /nfs/dbraw/zinc/49/06/30/351490630.db2.gz PUCBRIIGNCZFHF-VIFPVBQESA-N 0 0 212.318 1.106 10 30 BDEERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C(=O)C1=COCC1 ZINC000307242779 351747104 /nfs/dbraw/zinc/74/71/04/351747104.db2.gz JNOZJBOBNAPXAC-CKEKPRIKSA-N 0 0 210.273 1.919 10 30 BDEERN COCc1ccc([C@@H]2CC(=O)C=CO2)o1 ZINC000307243180 351749027 /nfs/dbraw/zinc/74/90/27/351749027.db2.gz JXXRVEUVPWKLIC-NSHDSACASA-N 0 0 208.213 1.970 10 30 BDEERN N#CCc1cc(C(F)(F)F)cc(=O)[nH]1 ZINC000307291667 351896532 /nfs/dbraw/zinc/89/65/32/351896532.db2.gz JZCVDIQCZGJZSX-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN CCOC(=O)C[C@@H](C)N(C)c1ccc(C#N)nn1 ZINC000302175049 187545746 /nfs/dbraw/zinc/54/57/46/187545746.db2.gz QPAILSKSSBIRMQ-SECBINFHSA-N 0 0 248.286 1.126 10 30 BDEERN COC(=O)c1c(O)ccc(C#N)c1Cl ZINC000307336445 352053237 /nfs/dbraw/zinc/05/32/37/352053237.db2.gz RDVHOBTYVXOPFN-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN CC[C@H]1[C@H](C)CCN1C(=O)C#CBr ZINC000307322268 352016067 /nfs/dbraw/zinc/01/60/67/352016067.db2.gz YJYNOSSZRMNUJZ-BDAKNGLRSA-N 0 0 244.132 1.989 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H](O)[C@@H](C)CC ZINC000270798332 187574467 /nfs/dbraw/zinc/57/44/67/187574467.db2.gz CAQSHGYPMNQTJZ-XPUUQOCRSA-N 0 0 205.685 1.262 10 30 BDEERN Cc1nn(C)c(C)c1C(=O)N(CCC#N)C1CC1 ZINC000042548814 187603377 /nfs/dbraw/zinc/60/33/77/187603377.db2.gz DVZZLYRWSQDMNW-UHFFFAOYSA-N 0 0 246.314 1.555 10 30 BDEERN COc1ccc(CC=O)c(OC)c1OC ZINC000082954668 187622499 /nfs/dbraw/zinc/62/24/99/187622499.db2.gz FQDMSPFPWVUVKY-UHFFFAOYSA-N 0 0 210.229 1.454 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H](F)[C@H](C=O)C1 ZINC000095616548 187627686 /nfs/dbraw/zinc/62/76/86/187627686.db2.gz PKWYEMDGVBWOEF-YUMQZZPRSA-N 0 0 217.240 1.390 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]1(C)[C@H](C)OC ZINC000252935762 538103849 /nfs/dbraw/zinc/10/38/49/538103849.db2.gz FPMUEGXJWTYYCS-MVWJERBFSA-N 0 0 230.304 1.912 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]1(C)[C@H]1CCOC1 ZINC000252965654 538103909 /nfs/dbraw/zinc/10/39/09/538103909.db2.gz XDWOBISNQWOCHW-DLOVCJGASA-N 0 0 228.288 1.380 10 30 BDEERN O=C(Cc1ccccn1)C1=COCCC1 ZINC000160006667 352556964 /nfs/dbraw/zinc/55/69/64/352556964.db2.gz ZONIHPTWYJYIFX-UHFFFAOYSA-N 0 0 203.241 1.888 10 30 BDEERN N#Cc1c[nH]nc1NC(=O)NCc1ccccc1 ZINC000232304360 352610274 /nfs/dbraw/zinc/61/02/74/352610274.db2.gz XGJVQJURMIGRGI-UHFFFAOYSA-N 0 0 241.254 1.603 10 30 BDEERN C=CCCNC(=O)C#CBr ZINC000307471044 352612590 /nfs/dbraw/zinc/61/25/90/352612590.db2.gz PBUSXUJHXZUBOD-UHFFFAOYSA-N 0 0 202.051 1.035 10 30 BDEERN Cc1ccc(Cl)c(NC/C(N)=N/O)c1 ZINC000232246916 352576170 /nfs/dbraw/zinc/57/61/70/352576170.db2.gz QIJWLNVFSKGHHH-UHFFFAOYSA-N 0 0 213.668 1.807 10 30 BDEERN N#C[C@]1(Cc2cnns2)CCCS1 ZINC000307482699 352619852 /nfs/dbraw/zinc/61/98/52/352619852.db2.gz ROKGJVNZRONWIZ-MRVPVSSYSA-N 0 0 211.315 1.870 10 30 BDEERN N#CCCS(=O)(=O)C1CCCCC1 ZINC000032010019 352732990 /nfs/dbraw/zinc/73/29/90/352732990.db2.gz YIUWMIOKSSTOPM-UHFFFAOYSA-N 0 0 201.291 1.648 10 30 BDEERN Cn1cnnc1CCNc1ccc(C#N)cc1 ZINC000104056443 180793568 /nfs/dbraw/zinc/79/35/68/180793568.db2.gz ZWXVOLCQKMDRRQ-UHFFFAOYSA-N 0 0 227.271 1.341 10 30 BDEERN N#Cc1ccc(I)nc1F ZINC000306573757 353026670 /nfs/dbraw/zinc/02/66/70/353026670.db2.gz IIIPLQLRDXMFES-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN N#Cc1cnc(Br)c(C#N)c1 ZINC000307053131 353052025 /nfs/dbraw/zinc/05/20/25/353052025.db2.gz PFMNUSHWLXNOFN-UHFFFAOYSA-N 0 0 208.018 1.587 10 30 BDEERN CC[C@H](S)C(=O)Nc1cn(C)nc1C ZINC000307729631 353115434 /nfs/dbraw/zinc/11/54/34/353115434.db2.gz GDIDUFIDNIVSAE-QMMMGPOBSA-N 0 0 213.306 1.375 10 30 BDEERN C[C@@H]1CSCCN(C(=O)CS)C1 ZINC000307529205 353081160 /nfs/dbraw/zinc/08/11/60/353081160.db2.gz LNMSCAHICIZTPN-ZETCQYMHSA-N 0 0 205.348 1.128 10 30 BDEERN N#Cc1cnn(-c2ccc(Cl)nn2)c1 ZINC000307742318 353124211 /nfs/dbraw/zinc/12/42/11/353124211.db2.gz KFTNMLISCZOHGR-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN CC#CC(=O)Nc1cc(Cl)nc(Cl)n1 ZINC000232639820 353150848 /nfs/dbraw/zinc/15/08/48/353150848.db2.gz WPYZGMPZQGYPNI-UHFFFAOYSA-N 0 0 230.054 1.745 10 30 BDEERN O=C[C@@]1([C@H]2CCSC2)CCCOC1 ZINC000405266531 353153747 /nfs/dbraw/zinc/15/37/47/353153747.db2.gz RMXISRCWAMKVJH-UWVGGRQHSA-N 0 0 200.303 1.735 10 30 BDEERN C=CCCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000225667009 363208695 /nfs/dbraw/zinc/20/86/95/363208695.db2.gz HFNWQJBQXSNPAK-GHMZBOCLSA-N 0 0 211.305 1.620 10 30 BDEERN O=C(CS)Nc1cc(F)ccc1F ZINC000059242652 353258881 /nfs/dbraw/zinc/25/88/81/353258881.db2.gz MQUVJICVUACUEP-UHFFFAOYSA-N 0 0 203.213 1.833 10 30 BDEERN C#CCNCc1csc(-c2ccccn2)n1 ZINC000035054604 188233600 /nfs/dbraw/zinc/23/36/00/188233600.db2.gz RMQFFMIJKHCVRG-UHFFFAOYSA-N 0 0 229.308 1.928 10 30 BDEERN C#CCOCC(=O)Nc1ccc(C#N)cc1 ZINC000034958362 188234013 /nfs/dbraw/zinc/23/40/13/188234013.db2.gz POQQXOCOWAMJPL-UHFFFAOYSA-N 0 0 214.224 1.147 10 30 BDEERN C=CCn1cnc2ncnc(NC3CC3)c21 ZINC000090750625 188271462 /nfs/dbraw/zinc/27/14/62/188271462.db2.gz ANDLDWVTXBUDGH-UHFFFAOYSA-N 0 0 215.260 1.587 10 30 BDEERN C/C(=N/NC(=S)NC(C)C)c1ccncc1 ZINC000033657959 188271959 /nfs/dbraw/zinc/27/19/59/188271959.db2.gz UPNHTMWWNDZIJA-ZROIWOOFSA-N 0 0 236.344 1.678 10 30 BDEERN N#CCN(Cc1ccccc1)C(=O)c1cn[nH]c1 ZINC000038102269 188282879 /nfs/dbraw/zinc/28/28/79/188282879.db2.gz QKAWQPXVZHAYFM-UHFFFAOYSA-N 0 0 240.266 1.576 10 30 BDEERN CC(=O)O/N=C\c1c(Cl)nc2sccn12 ZINC000033381037 188284156 /nfs/dbraw/zinc/28/41/56/188284156.db2.gz IPQYXNLNDLHWAC-WMZJFQQLSA-N 0 0 243.675 1.946 10 30 BDEERN C=C(Cl)C[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070502183 188286448 /nfs/dbraw/zinc/28/64/48/188286448.db2.gz NWHDHDYHKZKXIO-BDAKNGLRSA-N 0 0 217.696 1.972 10 30 BDEERN C=C(Cl)Cn1cc(C(=O)n2ccnc2)cn1 ZINC000073711269 188288446 /nfs/dbraw/zinc/28/84/46/188288446.db2.gz ISVFNZKDNRRHBL-UHFFFAOYSA-N 0 0 236.662 1.521 10 30 BDEERN N#C[C@@]1(NC2CCCCC2)CN2CCC1CC2 ZINC000037969515 188289079 /nfs/dbraw/zinc/28/90/79/188289079.db2.gz JUFCNPMAMVELPM-CQSZACIVSA-N 0 0 233.359 1.897 10 30 BDEERN N#Cc1ccc(-n2ncc3c2ncnc3N)cc1 ZINC000040977366 188293033 /nfs/dbraw/zinc/29/30/33/188293033.db2.gz OGULXNRFYCLBIL-UHFFFAOYSA-N 0 0 236.238 1.269 10 30 BDEERN N#CCCCCN1C(=O)c2ccc(N)cc2C1=O ZINC000049578595 188298663 /nfs/dbraw/zinc/29/86/63/188298663.db2.gz OALWRHJXNIAHQR-UHFFFAOYSA-N 0 0 243.266 1.559 10 30 BDEERN N#Cc1cccc(NCc2cnccn2)c1 ZINC000054765500 188300691 /nfs/dbraw/zinc/30/06/91/188300691.db2.gz AYRRBDRNDUODNK-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1nc(NC[C@@H]2CCCO2)ccc1[N+](=O)[O-] ZINC000236421558 188320961 /nfs/dbraw/zinc/32/09/61/188320961.db2.gz AETGJXQZXXVLHW-QMMMGPOBSA-N 0 0 248.242 1.452 10 30 BDEERN N#Cc1cncc(I)c1N ZINC000095929797 188321114 /nfs/dbraw/zinc/32/11/14/188321114.db2.gz IYHZUHWTEUOIJG-UHFFFAOYSA-N 0 0 245.023 1.140 10 30 BDEERN N#Cc1c(OC2CC2)cncc1[N+](=O)[O-] ZINC000095734905 188319695 /nfs/dbraw/zinc/31/96/95/188319695.db2.gz JLTDUELFKZUNQX-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN Cc1cc(N)cnc1N(C)C[C@@H](C)C#N ZINC000052813281 188334162 /nfs/dbraw/zinc/33/41/62/188334162.db2.gz VNWQRSHHDNBGEA-QMMMGPOBSA-N 0 0 204.277 1.568 10 30 BDEERN C/C(=N\O)c1cccc(NS(C)(=O)=O)c1 ZINC000019441871 188349486 /nfs/dbraw/zinc/34/94/86/188349486.db2.gz MLCHIRLQYKSUDC-JXMROGBWSA-N 0 0 228.273 1.256 10 30 BDEERN C=CCC(=O)Nc1ccc(OC)c(N)c1 ZINC000054400775 188354019 /nfs/dbraw/zinc/35/40/19/188354019.db2.gz ADSBEYCFPQVACJ-UHFFFAOYSA-N 0 0 206.245 1.792 10 30 BDEERN N#Cc1ccnc(NCCCCCCO)n1 ZINC000236502072 188367439 /nfs/dbraw/zinc/36/74/39/188367439.db2.gz KXZDDBRMUKMJJV-UHFFFAOYSA-N 0 0 220.276 1.313 10 30 BDEERN C=CCN1CCO[C@@H](c2cnn(CC)c2)C1 ZINC000190787176 353416070 /nfs/dbraw/zinc/41/60/70/353416070.db2.gz YNRYPDBFBWWOLT-GFCCVEGCSA-N 0 0 221.304 1.462 10 30 BDEERN C=C[C@@](C)(CC)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000135043800 353526221 /nfs/dbraw/zinc/52/62/21/353526221.db2.gz LPDBSXGANWMXED-MFKMUULPSA-N 0 0 248.330 1.311 10 30 BDEERN C#Cc1ccc2ccc3nc(N)[nH]c(=O)c3c2c1 ZINC000000015436 188407517 /nfs/dbraw/zinc/40/75/17/188407517.db2.gz MSPDOIDTGBVYAT-UHFFFAOYSA-N 0 0 235.246 1.640 10 30 BDEERN C=C[C@H](C)Nc1ncnc2c1CN(C)CC2 ZINC000336781587 353672135 /nfs/dbraw/zinc/67/21/35/353672135.db2.gz VBOYXJYCYYXNFJ-VIFPVBQESA-N 0 0 218.304 1.451 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2C/C(=N\O)[C@@H]1C2 ZINC000138601255 353868258 /nfs/dbraw/zinc/86/82/58/353868258.db2.gz ZQIXMWXWKOMFIM-GUULQTGISA-N 0 0 226.276 1.846 10 30 BDEERN N#CCCN(C(=O)[C@@H]1CCCCO1)C1CC1 ZINC000050963398 181037423 /nfs/dbraw/zinc/03/74/23/181037423.db2.gz TUGHBTCLKRNUBO-NSHDSACASA-N 0 0 222.288 1.460 10 30 BDEERN N#CC[C@H](N)c1ccc2c(c1)OCCO2 ZINC000071508842 181045882 /nfs/dbraw/zinc/04/58/82/181045882.db2.gz ZLYQQVLVQTVZJY-VIFPVBQESA-N 0 0 204.229 1.371 10 30 BDEERN N#CCN(CC#N)c1ccc(C=O)cc1F ZINC000020079010 181040403 /nfs/dbraw/zinc/04/04/03/181040403.db2.gz RWWDBTZOTCQHDG-UHFFFAOYSA-N 0 0 217.203 1.492 10 30 BDEERN N#CCc1nc2sccn2c1[N+](=O)[O-] ZINC000063046460 181049610 /nfs/dbraw/zinc/04/96/10/181049610.db2.gz QMNHTEYZHYXGJA-UHFFFAOYSA-N 0 0 208.202 1.370 10 30 BDEERN N#CCc1nc(Cc2cccc(F)c2)no1 ZINC000073641235 181049747 /nfs/dbraw/zinc/04/97/47/181049747.db2.gz YVVWNGMVAWHVPY-UHFFFAOYSA-N 0 0 217.203 1.866 10 30 BDEERN N#CCc1noc(-c2cccc(F)c2)n1 ZINC000071508531 181050586 /nfs/dbraw/zinc/05/05/86/181050586.db2.gz QMGJTHNPGZGCCU-UHFFFAOYSA-N 0 0 203.176 1.942 10 30 BDEERN N#C[C@@H](N)CCOc1cccc(F)c1F ZINC000062653009 181056019 /nfs/dbraw/zinc/05/60/19/181056019.db2.gz VVILVRPIWZBKQJ-ZETCQYMHSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@@H](NC(=O)[C@H]1CCCO1)c1ccccc1 ZINC000040215281 181056413 /nfs/dbraw/zinc/05/64/13/181056413.db2.gz GCPQUSQQBIOIRF-VXGBXAGGSA-N 0 0 230.267 1.546 10 30 BDEERN N#C[C@@H](NC(=O)C1CC1)c1cccs1 ZINC000049813461 181056693 /nfs/dbraw/zinc/05/66/93/181056693.db2.gz VDXMPWGYZVHRJL-MRVPVSSYSA-N 0 0 206.270 1.839 10 30 BDEERN N#CCc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000062152931 181048087 /nfs/dbraw/zinc/04/80/87/181048087.db2.gz RNFLGJFCZKKBLM-UHFFFAOYSA-N 0 0 220.184 1.432 10 30 BDEERN N#C[C@H](NCCCO)c1ccc(F)cc1 ZINC000019988780 181065963 /nfs/dbraw/zinc/06/59/63/181065963.db2.gz FPURFDRXMCSIJQ-NSHDSACASA-N 0 0 208.236 1.362 10 30 BDEERN N#C[C@H](NCCO)c1c(F)cccc1F ZINC000053707660 181066327 /nfs/dbraw/zinc/06/63/27/181066327.db2.gz GCQGGOGMEFXDPO-VIFPVBQESA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)Cc1cccs1 ZINC000057501631 181058665 /nfs/dbraw/zinc/05/86/65/181058665.db2.gz CXEGFYBMUGYWQF-VIFPVBQESA-N 0 0 220.297 1.805 10 30 BDEERN N#C[C@@H]1CCC[C@H]1N1CC[C@H](N2CCOCC2)C1 ZINC000062980027 181059445 /nfs/dbraw/zinc/05/94/45/181059445.db2.gz WIXMJOUMYBEAGD-MELADBBJSA-N 0 0 249.358 1.085 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1Nc1nccn(C2CC2)c1=O ZINC000408120555 181059480 /nfs/dbraw/zinc/05/94/80/181059480.db2.gz HRNFGWJYDHCHJP-ONGXEEELSA-N 0 0 244.298 1.104 10 30 BDEERN N#C[C@H](C(=O)c1ccncc1)c1ccccn1 ZINC000078316952 181062609 /nfs/dbraw/zinc/06/26/09/181062609.db2.gz BXOBYHXXVKJVIJ-NSHDSACASA-N 0 0 223.235 1.967 10 30 BDEERN N#Cc1c(F)cccc1N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000037517319 181075284 /nfs/dbraw/zinc/07/52/84/181075284.db2.gz QWSWBIALTZKZFK-KNVOCYPGSA-N 0 0 230.198 1.207 10 30 BDEERN N#Cc1c(Cl)cccc1NCc1nc[nH]n1 ZINC000052903848 181073748 /nfs/dbraw/zinc/07/37/48/181073748.db2.gz AFDYHCTXPADLCT-UHFFFAOYSA-N 0 0 233.662 1.942 10 30 BDEERN N#C[C@H]1CCC[C@H]1Nc1nccn(C2CC2)c1=O ZINC000408120554 181068981 /nfs/dbraw/zinc/06/89/81/181068981.db2.gz HRNFGWJYDHCHJP-MWLCHTKSSA-N 0 0 244.298 1.104 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1ccccn1 ZINC000054824192 181069074 /nfs/dbraw/zinc/06/90/74/181069074.db2.gz BRUSELONPXEMPI-PWSUYJOCSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@H]1CCC[C@H]1Sc1nc(N)cc(=O)[nH]1 ZINC000041027200 181070120 /nfs/dbraw/zinc/07/01/20/181070120.db2.gz TZRVGRDJDARGFR-RNFRBKRXSA-N 0 0 236.300 1.136 10 30 BDEERN N#Cc1c(N)[nH]nc1N1CCCCCC1 ZINC000022177147 181077083 /nfs/dbraw/zinc/07/70/83/181077083.db2.gz VITDHHWJJLCDRX-UHFFFAOYSA-N 0 0 205.265 1.244 10 30 BDEERN N#Cc1c2ncccc2[nH]c1N1CC=CC1 ZINC000013490316 181078297 /nfs/dbraw/zinc/07/82/97/181078297.db2.gz GLIUIXMJVSMIDO-UHFFFAOYSA-N 0 0 210.240 1.811 10 30 BDEERN N#Cc1ccc(-c2cnc(N)nn2)cc1F ZINC000095830007 181095778 /nfs/dbraw/zinc/09/57/78/181095778.db2.gz JXQHTMHBDHVPDQ-UHFFFAOYSA-N 0 0 215.191 1.132 10 30 BDEERN N#Cc1cc(N(CC(N)=O)C2CCCC2)ccn1 ZINC000061815118 181089206 /nfs/dbraw/zinc/08/92/06/181089206.db2.gz HGVGQXLWKOKFDO-UHFFFAOYSA-N 0 0 244.298 1.188 10 30 BDEERN C=CCCOCCNC(=O)OC(C)C ZINC000231794241 363354128 /nfs/dbraw/zinc/35/41/28/363354128.db2.gz ILMXADWQDCWXLD-UHFFFAOYSA-N 0 0 201.266 1.714 10 30 BDEERN N#Cc1ccc(C(=O)N2CCC[C@H]2CCCO)o1 ZINC000336794928 181097843 /nfs/dbraw/zinc/09/78/43/181097843.db2.gz GSXZSQNHUVBJBY-JTQLQIEISA-N 0 0 248.282 1.528 10 30 BDEERN N#Cc1ccc(C(=O)N2CC[C@@H](CCO)C2)cc1 ZINC000122959711 181098387 /nfs/dbraw/zinc/09/83/87/181098387.db2.gz ARJNMQICGKHINU-LBPRGKRZSA-N 0 0 244.294 1.403 10 30 BDEERN C[C@]1(C(=O)Nc2cncnc2)CCCNC1=O ZINC000330329843 134004044 /nfs/dbraw/zinc/00/40/44/134004044.db2.gz WSPZZIKEQZCWKY-NSHDSACASA-N 0 0 234.259 1.821 10 30 BDEERN N#Cc1ccc(CN2CCOC2=O)cc1 ZINC000019841290 181103674 /nfs/dbraw/zinc/10/36/74/181103674.db2.gz AEGDUNUIHFMGKA-UHFFFAOYSA-N 0 0 202.213 1.510 10 30 BDEERN N#Cc1ccccc1N1CCCS1(=O)=O ZINC000019434430 181147319 /nfs/dbraw/zinc/14/73/19/181147319.db2.gz XSXWGHGLMVEYGJ-UHFFFAOYSA-N 0 0 222.269 1.098 10 30 BDEERN N#Cc1ccccc1NC(=O)c1ccc(N)nn1 ZINC000050698850 181147674 /nfs/dbraw/zinc/14/76/74/181147674.db2.gz NXUNWPUPMZNVBE-UHFFFAOYSA-N 0 0 239.238 1.183 10 30 BDEERN N#Cc1ccccc1NCc1ccncn1 ZINC000054788649 181149034 /nfs/dbraw/zinc/14/90/34/181149034.db2.gz BMQRABMLDDKYQC-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1cccnc1NCC[C@@H]1CCCO1 ZINC000037981306 181153495 /nfs/dbraw/zinc/15/34/95/181153495.db2.gz LWRLYJQEMNSZMA-NSHDSACASA-N 0 0 217.272 1.934 10 30 BDEERN C=C[C@H](N[C@@H](C)c1ccc(C)o1)C(=O)OC ZINC000301048640 363381316 /nfs/dbraw/zinc/38/13/16/363381316.db2.gz QRBPOMRXWVJKGG-UWVGGRQHSA-N 0 0 223.272 1.966 10 30 BDEERN N#Cc1ccnc(N(CC(N)=O)C2CCCC2)c1 ZINC000042438872 181155358 /nfs/dbraw/zinc/15/53/58/181155358.db2.gz BAJIAXUHRZCJLU-UHFFFAOYSA-N 0 0 244.298 1.188 10 30 BDEERN N#Cc1cn(-c2ccc(Cl)cc2)nn1 ZINC000085345886 181161327 /nfs/dbraw/zinc/16/13/27/181161327.db2.gz ZWCXOFVTGUFJEQ-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN N#Cc1cn2c(cncc2Br)n1 ZINC000026248208 181161352 /nfs/dbraw/zinc/16/13/52/181161352.db2.gz KEPJAZHQULOGKN-UHFFFAOYSA-N 0 0 223.033 1.363 10 30 BDEERN N#Cc1cn2cc(Br)ccc2n1 ZINC000036226528 181161535 /nfs/dbraw/zinc/16/15/35/181161535.db2.gz YXCVVPDRPSSFRF-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN N#Cc1cnc(N[C@@H](CO)c2ccco2)cn1 ZINC000125964234 181163298 /nfs/dbraw/zinc/16/32/98/181163298.db2.gz AGGOWRYRUOCRIP-VIFPVBQESA-N 0 0 230.227 1.087 10 30 BDEERN N#Cc1cnn(-c2ccncc2)c1Br ZINC000071257394 181164412 /nfs/dbraw/zinc/16/44/12/181164412.db2.gz CYAZZVOFYCVGSS-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN N#Cc1ncccc1CN1CCC[C@@H](CCO)C1 ZINC000061664173 181170879 /nfs/dbraw/zinc/17/08/79/181170879.db2.gz FTTBBXPKTZBQDZ-LBPRGKRZSA-N 0 0 245.326 1.548 10 30 BDEERN N#Cc1ncn(-c2ccnc3ccccc32)n1 ZINC000061843125 181176393 /nfs/dbraw/zinc/17/63/93/181176393.db2.gz ZEFYYRSZGRIVEQ-UHFFFAOYSA-N 0 0 221.223 1.687 10 30 BDEERN N#Cc1nccnc1Nc1cccc(N)c1 ZINC000054376873 181174981 /nfs/dbraw/zinc/17/49/81/181174981.db2.gz VYEHNTMRXVKLPM-UHFFFAOYSA-N 0 0 211.228 1.674 10 30 BDEERN COC(=O)c1ccc(N(C)CC#N)cc1 ZINC000083985272 355213890 /nfs/dbraw/zinc/21/38/90/355213890.db2.gz ICLMVGOQUXOPMZ-UHFFFAOYSA-N 0 0 204.229 1.433 10 30 BDEERN N#Cc1nnc2ncnn2c1/C=C/c1ccccc1 ZINC000072416685 181177952 /nfs/dbraw/zinc/17/79/52/181177952.db2.gz PEUHDODIISQPRI-VOTSOKGWSA-N 0 0 248.249 1.561 10 30 BDEERN N/C(=N\O)c1cccnc1OCc1ccccc1 ZINC000019482043 181180982 /nfs/dbraw/zinc/18/09/82/181180982.db2.gz PPVJFAKJHZZQLN-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(=N\O)c1ccccc1CSc1nc[nH]n1 ZINC000019847743 181180986 /nfs/dbraw/zinc/18/09/86/181180986.db2.gz WXDREJMSPKBPQY-UHFFFAOYSA-N 0 0 249.299 1.192 10 30 BDEERN N/C(=N/O)c1nccnc1Sc1ccccc1 ZINC000054396259 181179952 /nfs/dbraw/zinc/17/99/52/181179952.db2.gz FEFPIGHFPQSHCT-UHFFFAOYSA-N 0 0 246.295 1.722 10 30 BDEERN N/C(=N\O)c1ccc(Cn2ccnc2)c(F)c1 ZINC000019516235 181180962 /nfs/dbraw/zinc/18/09/62/181180962.db2.gz FGILZMJZBJWYSI-UHFFFAOYSA-N 0 0 234.234 1.165 10 30 BDEERN N/C(=N\O)c1ccc(Cn2cccn2)c(F)c1 ZINC000019509663 181181787 /nfs/dbraw/zinc/18/17/87/181181787.db2.gz ZLILEFHWYJPMEI-UHFFFAOYSA-N 0 0 234.234 1.165 10 30 BDEERN N/C(CCCNC(=O)c1cccc(F)c1)=N/O ZINC000054136130 181182515 /nfs/dbraw/zinc/18/25/15/181182515.db2.gz RXKQSWFTTOUFAY-UHFFFAOYSA-N 0 0 239.250 1.082 10 30 BDEERN N/C(CCCSc1ccccn1)=N\O ZINC000019847842 181182556 /nfs/dbraw/zinc/18/25/56/181182556.db2.gz FJJRAWJGLYHBRL-UHFFFAOYSA-N 0 0 211.290 1.700 10 30 BDEERN N/C(CCN(C(=O)c1ccoc1)C1CC1)=N/O ZINC000042547122 181182716 /nfs/dbraw/zinc/18/27/16/181182716.db2.gz BPEKAVSLZPZZFR-UHFFFAOYSA-N 0 0 237.259 1.021 10 30 BDEERN N/C(CCCOc1cccc(F)c1)=N\O ZINC000019511627 181182984 /nfs/dbraw/zinc/18/29/84/181182984.db2.gz PJZLPOKEBCIOAR-UHFFFAOYSA-N 0 0 212.224 1.731 10 30 BDEERN N=C(NN=Cc1ccco1)NN=Cc1ccco1 ZINC000059369518 181197748 /nfs/dbraw/zinc/19/77/48/181197748.db2.gz PPEKKYIUEFATFJ-PVRNWPCDSA-N 0 0 245.242 1.355 10 30 BDEERN CCc1noc(C)c1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000335852798 355597436 /nfs/dbraw/zinc/59/74/36/355597436.db2.gz MYBOWIPDSKAZQW-GXSJLCMTSA-N 0 0 247.298 1.968 10 30 BDEERN C=C(Br)CN1C[C@H](C)C(=O)NC1=O ZINC000168408246 355791287 /nfs/dbraw/zinc/79/12/87/355791287.db2.gz DBGWMLWLYNTOHL-YFKPBYRVSA-N 0 0 247.092 1.083 10 30 BDEERN C=C(Br)CN1C[C@@H](C)C(=O)NC1=O ZINC000168408152 355791297 /nfs/dbraw/zinc/79/12/97/355791297.db2.gz DBGWMLWLYNTOHL-RXMQYKEDSA-N 0 0 247.092 1.083 10 30 BDEERN C=C(Br)CNc1cccc(N)[nH+]1 ZINC000168408481 355791561 /nfs/dbraw/zinc/79/15/61/355791561.db2.gz OWPWLFKFASHVAG-UHFFFAOYSA-N 0 0 228.093 1.984 10 30 BDEERN O=C1C=C(Sc2nnnn2C2CC2)CC1 ZINC000160272495 355805821 /nfs/dbraw/zinc/80/58/21/355805821.db2.gz ZUHPNSHVXSYAHR-UHFFFAOYSA-N 0 0 222.273 1.347 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2CC[C@]2(C=O)C1 ZINC000584883835 355835463 /nfs/dbraw/zinc/83/54/63/355835463.db2.gz PMHVWMRXSNLKKM-BXKDBHETSA-N 0 0 225.288 1.832 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H](O)CC[C@H]2C)C1 ZINC000399203957 355852153 /nfs/dbraw/zinc/85/21/53/355852153.db2.gz ODMMZRYVVRKHPH-QRVCZOOMSA-N 0 0 236.315 1.298 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1CCc2ccccc2C1 ZINC000223452786 355923418 /nfs/dbraw/zinc/92/34/18/355923418.db2.gz JIUJFJXDOFNESC-ZWNOBZJWSA-N 0 0 228.295 1.820 10 30 BDEERN C#CCN(OC)C(=O)OCc1ccccc1 ZINC000196320004 355885838 /nfs/dbraw/zinc/88/58/38/355885838.db2.gz WTEJSCRDWIXVBI-UHFFFAOYSA-N 0 0 219.240 1.820 10 30 BDEERN Cc1cc(SC[C@H](O)CO)c(C#N)c(C)n1 ZINC000087975370 356384843 /nfs/dbraw/zinc/38/48/43/356384843.db2.gz VRZINONPMURSOZ-SECBINFHSA-N 0 0 238.312 1.015 10 30 BDEERN N#Cc1cncc(C=O)c1OC(F)(F)F ZINC000238519451 363489826 /nfs/dbraw/zinc/48/98/26/363489826.db2.gz MLVBLJDCLLSSHF-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN COc1ccc2c(c1)C(=O)O[C@@H](C#N)C2 ZINC000125253309 538467832 /nfs/dbraw/zinc/46/78/32/538467832.db2.gz SCVMZWGQOLERPE-SECBINFHSA-N 0 0 203.197 1.300 10 30 BDEERN N#CC1(C(=O)N2C[C@H]3CCC[C@H]32)CCC1 ZINC000336590311 134150863 /nfs/dbraw/zinc/15/08/63/134150863.db2.gz KEXKASKKIMACIB-NXEZZACHSA-N 0 0 204.273 1.691 10 30 BDEERN Cc1ccc([N+](=O)[O-])c2ncc(C#N)n21 ZINC000675072544 538503193 /nfs/dbraw/zinc/50/31/93/538503193.db2.gz DRLSQDRRJTXVHP-UHFFFAOYSA-N 0 0 202.173 1.423 10 30 BDEERN C#CCC1(C(=O)[O-])CC[NH+](C(C)C)CC1 ZINC000675073598 538505631 /nfs/dbraw/zinc/50/56/31/538505631.db2.gz MGNLTCLZTOCVLY-UHFFFAOYSA-N 0 0 209.289 1.585 10 30 BDEERN O=C1C=COC12CCC1(CC2)OCCO1 ZINC000675079653 538518856 /nfs/dbraw/zinc/51/88/56/538518856.db2.gz WEYKTCOMOCWGHM-UHFFFAOYSA-N 0 0 210.229 1.155 10 30 BDEERN C=CC1(CC(=O)[O-])CC[NH+](C2CC2)CC1 ZINC000675080991 538521524 /nfs/dbraw/zinc/52/15/24/538521524.db2.gz YUTWBVKLDMPYGN-UHFFFAOYSA-N 0 0 209.289 1.892 10 30 BDEERN O=CC1(c2ccc3c(c2)OCCO3)CC1 ZINC000084367422 538532153 /nfs/dbraw/zinc/53/21/53/538532153.db2.gz XSUSMTZAPPQPQI-UHFFFAOYSA-N 0 0 204.225 1.688 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]1(C)CC(C)(C)OC ZINC000084324829 538533181 /nfs/dbraw/zinc/53/31/81/538533181.db2.gz XOGJBZVLCHJXPD-GZMMTYOYSA-N 0 0 216.277 1.522 10 30 BDEERN CC[C@@]1(COC)O[C@@]1(C(=O)OC)C(C)C ZINC000086182528 538550411 /nfs/dbraw/zinc/55/04/11/538550411.db2.gz BTAHGEVKYSNHKT-WDEREUQCSA-N 0 0 216.277 1.380 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(CC)COC ZINC000086166051 538551578 /nfs/dbraw/zinc/55/15/78/538551578.db2.gz MHDZUYGCJVVQGA-MNOVXSKESA-N 0 0 216.277 1.524 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@]12CCCOCC2 ZINC000086182586 538552301 /nfs/dbraw/zinc/55/23/01/538552301.db2.gz WXIMFVQJMCBHAT-NWDGAFQWSA-N 0 0 228.288 1.524 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)Cc1ccccc1 ZINC000084324059 538530314 /nfs/dbraw/zinc/53/03/14/538530314.db2.gz KAOKPKIBEYCJIC-ZYHUDNBSSA-N 0 0 206.241 1.560 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)c(F)c1 ZINC000087285384 538565416 /nfs/dbraw/zinc/56/54/16/538565416.db2.gz KQOCAJVSGPDEBZ-JQWIXIFHSA-N 0 0 224.231 1.921 10 30 BDEERN CCOC(=O)C#Cc1ccc(OC)cc1C ZINC000135336632 538616429 /nfs/dbraw/zinc/61/64/29/538616429.db2.gz GWCTUQKDFRFGPF-UHFFFAOYSA-N 0 0 218.252 1.918 10 30 BDEERN C[C@H](C#N)Cn1cc(Br)cn1 ZINC000026545157 357174160 /nfs/dbraw/zinc/17/41/60/357174160.db2.gz LTBLNLJNOOPTCE-ZCFIWIBFSA-N 0 0 214.066 1.805 10 30 BDEERN N#Cc1cnc2cccc(Br)n12 ZINC000260505448 538844978 /nfs/dbraw/zinc/84/49/78/538844978.db2.gz VXKLXCUQBHYESW-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN CC(C)(C#N)CCCCN1CCO[C@@H](CO)C1 ZINC000232529442 357664082 /nfs/dbraw/zinc/66/40/82/357664082.db2.gz IKSQIOXTCOFPLK-GFCCVEGCSA-N 0 0 240.347 1.400 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CC12CCOCC2 ZINC000610505583 357958046 /nfs/dbraw/zinc/95/80/46/357958046.db2.gz HJUGBYJHWWNVCV-SDDRHHMPSA-N 0 0 248.326 1.612 10 30 BDEERN O=CC1(C#Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000584612818 358276210 /nfs/dbraw/zinc/27/62/10/358276210.db2.gz PKACSRUWLJQRHH-UHFFFAOYSA-N 0 0 215.208 1.925 10 30 BDEERN C=C1C(=O)N(c2ccc(Cl)cc2)C[C@H]1O ZINC000584613687 358277921 /nfs/dbraw/zinc/27/79/21/358277921.db2.gz YHPBPMCHNIYVRZ-SNVBAGLBSA-N 0 0 223.659 1.604 10 30 BDEERN COc1ccc(F)c(S(=O)(=O)CC#N)c1 ZINC000584591554 358249966 /nfs/dbraw/zinc/24/99/66/358249966.db2.gz YFMLKNABJXOBKY-UHFFFAOYSA-N 0 0 229.232 1.132 10 30 BDEERN C#C/C(C)=C/[C@](O)(C(=O)OC)c1ccccc1 ZINC000584595613 358253355 /nfs/dbraw/zinc/25/33/55/358253355.db2.gz RYHVMONDAQPUGD-PLSXKVAHSA-N 0 0 230.263 1.627 10 30 BDEERN COC(=O)c1cc(C)c(C)c(C#N)c1NC(C)=O ZINC000584597869 358255799 /nfs/dbraw/zinc/25/57/99/358255799.db2.gz VZJNYYJSXIXCNC-UHFFFAOYSA-N 0 0 246.266 1.920 10 30 BDEERN N#CC1CCC(=C2SC(=O)NC2=O)CC1 ZINC000584600309 358257068 /nfs/dbraw/zinc/25/70/68/358257068.db2.gz FBZLFLMTTUTCON-UHFFFAOYSA-N 0 0 222.269 1.937 10 30 BDEERN Nc1ncccc1C#C[C@H]1CC[C@H](O)CC1 ZINC000584601290 358258195 /nfs/dbraw/zinc/25/81/95/358258195.db2.gz KTFKLEFCCNBPFN-UMSPYCQHSA-N 0 0 216.284 1.566 10 30 BDEERN Cc1ccc2nc(/C=N/CCO)ccc2c1 ZINC000584603149 358261458 /nfs/dbraw/zinc/26/14/58/358261458.db2.gz OUTHUKJURMUXGQ-NTEUORMPSA-N 0 0 214.268 1.954 10 30 BDEERN CN(c1ncc(Cl)cc1C#N)S(C)(=O)=O ZINC000584605414 358264495 /nfs/dbraw/zinc/26/44/95/358264495.db2.gz NBYFTLMEAYEFMU-UHFFFAOYSA-N 0 0 245.691 1.002 10 30 BDEERN C=Cc1ccccc1/C(C)=N/NS(C)(=O)=O ZINC000584605422 358264515 /nfs/dbraw/zinc/26/45/15/358264515.db2.gz NPRMBCFSDRUETF-FMIVXFBMSA-N 0 0 238.312 1.603 10 30 BDEERN CS(=O)(=O)OCC[C@@H](C=O)c1ccccc1 ZINC000584608381 358269244 /nfs/dbraw/zinc/26/92/44/358269244.db2.gz HGQHCZATOWTRFL-NSHDSACASA-N 0 0 242.296 1.335 10 30 BDEERN C=C(C#CC(C)(C)O)/C=C/COC(C)=O ZINC000584610200 358272354 /nfs/dbraw/zinc/27/23/54/358272354.db2.gz ZJVPZVQSKAYUEO-AATRIKPKSA-N 0 0 208.257 1.436 10 30 BDEERN C=C(C#CCCCO)/C=C/COC(C)=O ZINC000584610084 358272475 /nfs/dbraw/zinc/27/24/75/358272475.db2.gz PJYWXXZUOOUWNL-SOFGYWHQSA-N 0 0 208.257 1.438 10 30 BDEERN C=CCN1CCCN2C(=S)SC[C@H]21 ZINC000584610673 358273760 /nfs/dbraw/zinc/27/37/60/358273760.db2.gz LNLLFYJQEDUPOV-QMMMGPOBSA-N 0 0 214.359 1.538 10 30 BDEERN CCNC(=O)/C=C(C)\C=C\[C@](C)(O)C1(C#N)CC1 ZINC000584623927 358292004 /nfs/dbraw/zinc/29/20/04/358292004.db2.gz HWXDRMXHONWQBG-RZBYIRMUSA-N 0 0 248.326 1.680 10 30 BDEERN COc1ccc(/C=N/C[C@H](C)O)c(O)c1 ZINC000584624276 358292514 /nfs/dbraw/zinc/29/25/14/358292514.db2.gz QCVRNXRIGWWVST-OTIXFSKASA-N 0 0 209.245 1.201 10 30 BDEERN C=C[C@H]1CN(C)S(=O)(=O)c2ccccc21 ZINC000584625915 358294882 /nfs/dbraw/zinc/29/48/82/358294882.db2.gz BNDJNYFWDAXQIX-VIFPVBQESA-N 0 0 223.297 1.590 10 30 BDEERN Cc1ccccc1-c1cnnn1CCC=O ZINC000584629663 358299074 /nfs/dbraw/zinc/29/90/74/358299074.db2.gz NAVIWLKXZCKPBM-UHFFFAOYSA-N 0 0 215.256 1.843 10 30 BDEERN COc1ccccc1[C@H](CC=O)C[N+](=O)[O-] ZINC000584630475 358300055 /nfs/dbraw/zinc/30/00/55/358300055.db2.gz FHWHPWQSLUVDDN-SECBINFHSA-N 0 0 223.228 1.645 10 30 BDEERN C#C[C@@](OC(C)=O)(C(C)C)C1(C#N)COC1 ZINC000584631716 358314078 /nfs/dbraw/zinc/31/40/78/358314078.db2.gz NVRCZIDRTRYFBC-GFCCVEGCSA-N 0 0 221.256 1.118 10 30 BDEERN N#C[C@@H](NC(=O)c1ncncc1Cl)C1CC1 ZINC000176356521 134291101 /nfs/dbraw/zinc/29/11/01/134291101.db2.gz UDQXELZIPQUUKJ-MRVPVSSYSA-N 0 0 236.662 1.162 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@H]1Cc2ccccc2O1 ZINC000135327592 358832071 /nfs/dbraw/zinc/83/20/71/358832071.db2.gz TYILDLGQMRXBRB-GXFFZTMASA-N 0 0 229.279 1.518 10 30 BDEERN C[C@](O)(C=O)Cc1cc(Cl)ccc1F ZINC000231113186 358916975 /nfs/dbraw/zinc/91/69/75/358916975.db2.gz RBJXKWNUJNLZFO-SNVBAGLBSA-N 0 0 216.639 1.972 10 30 BDEERN CS[C@@H]1CCC[C@H]1NC(=O)[C@H](C)C#N ZINC000300357778 358970446 /nfs/dbraw/zinc/97/04/46/358970446.db2.gz PKMYKNYLCPFBGK-IWSPIJDZSA-N 0 0 212.318 1.546 10 30 BDEERN C[C@@H]1CCCC[C@@H]1COS(C)(=O)=O ZINC000306165522 358974230 /nfs/dbraw/zinc/97/42/30/358974230.db2.gz VLLWZHMDKPWCPW-RKDXNWHRSA-N 0 0 206.307 1.789 10 30 BDEERN Cc1n[nH]c(C)c1NC(=O)C#CBr ZINC000306193141 359023439 /nfs/dbraw/zinc/02/34/39/359023439.db2.gz CPEWRTHRHUXXHW-UHFFFAOYSA-N 0 0 242.076 1.321 10 30 BDEERN CS[C@@H]1CC[C@@H](NC(=O)[C@H](C)S)C1 ZINC000300394032 358987431 /nfs/dbraw/zinc/98/74/31/358987431.db2.gz XJVRNRYCEBTZCM-XLPZGREQSA-N 0 0 219.375 1.705 10 30 BDEERN CNC(=S)N/N=C/c1ccsc1Cl ZINC000306303719 359581212 /nfs/dbraw/zinc/58/12/12/359581212.db2.gz BKKGLXHTNLPBPC-ONNFQVAWSA-N 0 0 233.749 1.829 10 30 BDEERN CC[C@H](C#N)N1CC(F)(F)C(F)(F)C1 ZINC000306331015 359632161 /nfs/dbraw/zinc/63/21/61/359632161.db2.gz FWUOPOJHTBNOAU-ZCFIWIBFSA-N 0 0 210.174 1.875 10 30 BDEERN Cc1ccnc(N[C@H]2CCC[C@H](O)C2)c1C#N ZINC000612070316 359632661 /nfs/dbraw/zinc/63/26/61/359632661.db2.gz DBLDKMXPDIUILE-QWRGUYRKSA-N 0 0 231.299 1.977 10 30 BDEERN Cc1ncc(Br)c(C(C#N)C#N)n1 ZINC000306333942 359636882 /nfs/dbraw/zinc/63/68/82/359636882.db2.gz FIHNHIBYLRCLEF-UHFFFAOYSA-N 0 0 237.060 1.678 10 30 BDEERN CO[C@H]1CC[C@H](NC(=O)C#CBr)C1 ZINC000306358999 359685967 /nfs/dbraw/zinc/68/59/67/359685967.db2.gz AXWHJIHLVBHSQU-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN C=CCS(=O)(=O)c1ncc(Cl)cn1 ZINC000039349068 359788767 /nfs/dbraw/zinc/78/87/67/359788767.db2.gz YQFXPKZMXDSYJV-UHFFFAOYSA-N 0 0 218.665 1.090 10 30 BDEERN CS/C(=N\C#N)N[C@@H]1CCSC1 ZINC000231354253 359905758 /nfs/dbraw/zinc/90/57/58/359905758.db2.gz GPEZVRZTVWVCNW-ZCFIWIBFSA-N 0 0 201.320 1.282 10 30 BDEERN CC#CCNC(=O)C[C@@H]1CC1(Cl)Cl ZINC000306489509 360179046 /nfs/dbraw/zinc/17/90/46/360179046.db2.gz LTQVVQHGLBZSSI-SSDOTTSWSA-N 0 0 220.099 1.710 10 30 BDEERN CC(C)[C@H](NC(=O)C#CBr)C1CC1 ZINC000306504491 360303194 /nfs/dbraw/zinc/30/31/94/360303194.db2.gz ZLEUCVSUXVBRSE-JTQLQIEISA-N 0 0 244.132 1.893 10 30 BDEERN Cc1ncoc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000093695691 360272155 /nfs/dbraw/zinc/27/21/55/360272155.db2.gz QOJPXJKSTSAVAV-IUCAKERBSA-N 0 0 219.244 1.405 10 30 BDEERN COC[C@H](C)CC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000094817889 360321810 /nfs/dbraw/zinc/32/18/10/360321810.db2.gz AMHNESYSDSKXRD-MXWKQRLJSA-N 0 0 224.304 1.467 10 30 BDEERN CCn1cncc1[C@@H]1CCC[C@H](C=O)O1 ZINC000306563020 360440047 /nfs/dbraw/zinc/44/00/47/360440047.db2.gz PCWSIZCBZVOOHE-KOLCDFICSA-N 0 0 208.261 1.712 10 30 BDEERN CS(=O)(=O)OC(C1CCC1)C1CCC1 ZINC000306571415 360457816 /nfs/dbraw/zinc/45/78/16/360457816.db2.gz GAEYJDAGACBFMX-UHFFFAOYSA-N 0 0 218.318 1.931 10 30 BDEERN C[C@H]1NCCC[C@]1(C#N)NCc1ccccc1 ZINC000306608800 360568504 /nfs/dbraw/zinc/56/85/04/360568504.db2.gz JMZVQUSHGQDCSU-TZMCWYRMSA-N 0 0 229.327 1.810 10 30 BDEERN COC(=O)c1cc(C)[nH]c(=S)c1C#N ZINC000238348431 360906180 /nfs/dbraw/zinc/90/61/80/360906180.db2.gz PIXTYICLVKGKBZ-UHFFFAOYSA-N 0 0 208.242 1.711 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCC2(CC2)CC1 ZINC000629378570 361027805 /nfs/dbraw/zinc/02/78/05/361027805.db2.gz SXAAVHCJBQAEJJ-JTQLQIEISA-N 0 0 209.289 1.892 10 30 BDEERN NC(N)=NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000013864209 181322877 /nfs/dbraw/zinc/32/28/77/181322877.db2.gz NHTKZBXLGXRHGA-BDAKNGLRSA-N 0 0 237.690 1.244 10 30 BDEERN N#CCC(=O)Nc1cccc(Br)n1 ZINC000169807304 361142463 /nfs/dbraw/zinc/14/24/63/361142463.db2.gz KOXRJAQJMFBWAE-UHFFFAOYSA-N 0 0 240.060 1.696 10 30 BDEERN N#Cc1ccc(C=O)c(OC(F)(F)F)n1 ZINC000238545315 361146419 /nfs/dbraw/zinc/14/64/19/361146419.db2.gz NVDUJUBGIHGHRW-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1cc(C=O)cnc1OC(F)(F)F ZINC000238547680 361148032 /nfs/dbraw/zinc/14/80/32/361148032.db2.gz KEPKMOJZZPRWDI-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN CS[C@H]1CCN(C(=O)C#CBr)C1 ZINC000306618658 361194234 /nfs/dbraw/zinc/19/42/34/361194234.db2.gz SVFHFFFBTUPVHB-ZETCQYMHSA-N 0 0 248.145 1.306 10 30 BDEERN C=C[C@@H](CO)Nc1ncc(Cl)s1 ZINC000306626753 361289675 /nfs/dbraw/zinc/28/96/75/361289675.db2.gz IFEFHWGWSNICBL-YFKPBYRVSA-N 0 0 204.682 1.755 10 30 BDEERN N#Cc1cc(CO)ncc1OC(F)(F)F ZINC000238715155 361371044 /nfs/dbraw/zinc/37/10/44/361371044.db2.gz PVPMYEIQELNFOJ-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#CCc1c[nH]c(OC(F)(F)F)cc1=O ZINC000238708114 361365220 /nfs/dbraw/zinc/36/52/20/361365220.db2.gz XYASTMVKYPKQLU-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)C#CBr)[C@@H]1C ZINC000306640115 361593694 /nfs/dbraw/zinc/59/36/94/361593694.db2.gz OWLOYNQIMQEANZ-PRJMDXOYSA-N 0 0 230.105 1.503 10 30 BDEERN N#Cc1cccc(C2N=NC(=S)N2)c1 ZINC000036948348 361583262 /nfs/dbraw/zinc/58/32/62/361583262.db2.gz HMQYNLPSGQMKBI-UHFFFAOYSA-N 0 0 202.242 1.632 10 30 BDEERN Cc1nn(CC[C@](C)(N)C#N)cc1Cl ZINC000070630491 361684068 /nfs/dbraw/zinc/68/40/68/361684068.db2.gz RSBDVQXBOGLMAU-VIFPVBQESA-N 0 0 212.684 1.476 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1cscn1 ZINC000070662205 361704651 /nfs/dbraw/zinc/70/46/51/361704651.db2.gz FLXWLHRFOJJTEL-ZETCQYMHSA-N 0 0 207.258 1.271 10 30 BDEERN COc1cc(N)c(C#N)c(Br)c1 ZINC000130643070 363870251 /nfs/dbraw/zinc/87/02/51/363870251.db2.gz IOYWSMZGHAGJFB-UHFFFAOYSA-N 0 0 227.061 1.912 10 30 BDEERN CCN(CCC#N)c1nc2sccn2c1C=O ZINC000042450819 169816859 /nfs/dbraw/zinc/81/68/59/169816859.db2.gz YBPUHEBBWXEPAO-UHFFFAOYSA-N 0 0 248.311 1.948 10 30 BDEERN NC(=S)NN=Cc1ccc(O)c(Cl)c1 ZINC000252664655 364755811 /nfs/dbraw/zinc/75/58/11/364755811.db2.gz GXUAQKBGBPNJGQ-UHFFFAOYSA-N 0 0 229.692 1.213 10 30 BDEERN O=[N+]([O-])c1ccc(OC[C@H]2CO2)c(O)c1 ZINC000144587642 368393770 /nfs/dbraw/zinc/39/37/70/368393770.db2.gz CTRHKWRKWVRFBW-SSDOTTSWSA-N 0 0 211.173 1.078 10 30 BDEERN C#CC1(OC(=O)CC(C)=O)CCCCC1 ZINC000038416977 368409296 /nfs/dbraw/zinc/40/92/96/368409296.db2.gz WWTFOZINJAIZNS-UHFFFAOYSA-N 0 0 208.257 1.845 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)CCc1cccnc1 ZINC000259745733 370938057 /nfs/dbraw/zinc/93/80/57/370938057.db2.gz GIUPZZIKUNPVKC-OLZOCXBDSA-N 0 0 243.310 1.823 10 30 BDEERN CCOC(=O)C1(CC=O)Cc2ccccc2C1 ZINC000088242394 368908741 /nfs/dbraw/zinc/90/87/41/368908741.db2.gz HKXZBDGYTOFCAA-UHFFFAOYSA-N 0 0 232.279 1.924 10 30 BDEERN Cc1nc(CN2CCC[C@@H](C=O)C2)cs1 ZINC000054219237 368947779 /nfs/dbraw/zinc/94/77/79/368947779.db2.gz VLUWGCBLGYCLCO-SNVBAGLBSA-N 0 0 224.329 1.862 10 30 BDEERN Cc1nc(N)c(C#N)cc1Br ZINC000107152288 369310567 /nfs/dbraw/zinc/31/05/67/369310567.db2.gz JDVGMWDWASRLML-UHFFFAOYSA-N 0 0 212.050 1.606 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250691190 369574147 /nfs/dbraw/zinc/57/41/47/369574147.db2.gz KKIYUVRHCAHVHB-VLEAKVRGSA-N 0 0 206.289 1.697 10 30 BDEERN Cn1ccc(CN[C@H]2CCCC[C@H]2C#N)n1 ZINC000124742580 371004326 /nfs/dbraw/zinc/00/43/26/371004326.db2.gz QOMQMEXHGHXZAL-JQWIXIFHSA-N 0 0 218.304 1.592 10 30 BDEERN Cn1ccc(CN[C@@H]2CCCC[C@H]2C#N)n1 ZINC000124742384 371228064 /nfs/dbraw/zinc/22/80/64/371228064.db2.gz QOMQMEXHGHXZAL-CMPLNLGQSA-N 0 0 218.304 1.592 10 30 BDEERN C[C@@]1(Nc2ccnc(C#N)n2)CCCOC1 ZINC000390631965 371222187 /nfs/dbraw/zinc/22/21/87/371222187.db2.gz LHFCTNCMWMYPLK-LLVKDONJSA-N 0 0 218.260 1.329 10 30 BDEERN C[C@](O)(CC=O)C(F)(F)Br ZINC000225655061 371564493 /nfs/dbraw/zinc/56/44/93/371564493.db2.gz NLDPYCQPTYIDIM-BYPYZUCNSA-N 0 0 217.009 1.314 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@]1(C)CCCS1 ZINC000131648262 371640686 /nfs/dbraw/zinc/64/06/86/371640686.db2.gz BZSALWAWRBZCKU-KOLCDFICSA-N 0 0 211.330 1.800 10 30 BDEERN Cc1c(CN[C@H]2CCCC[C@@H]2C#N)cnn1C ZINC000226381393 371658420 /nfs/dbraw/zinc/65/84/20/371658420.db2.gz VKDRUIFTNBZAPM-YPMHNXCESA-N 0 0 232.331 1.901 10 30 BDEERN N#CC1(NCN2CCSC2=O)CCC1 ZINC000306147798 371990041 /nfs/dbraw/zinc/99/00/41/371990041.db2.gz AFAYNKBMVUHSEY-UHFFFAOYSA-N 0 0 211.290 1.149 10 30 BDEERN N#C[C@H]1CNCCN1CC=C(Cl)Cl ZINC000403407260 371994884 /nfs/dbraw/zinc/99/48/84/371994884.db2.gz JVDKASGDABHAGM-ZETCQYMHSA-N 0 0 220.103 1.103 10 30 BDEERN C#C[C@H](NC)c1ccc(Br)cn1 ZINC000133153312 371996517 /nfs/dbraw/zinc/99/65/17/371996517.db2.gz FEOFZFDQWMGCPQ-QMMMGPOBSA-N 0 0 225.089 1.738 10 30 BDEERN C#CCOc1cnc(Br)cn1 ZINC000306195521 371998599 /nfs/dbraw/zinc/99/85/99/371998599.db2.gz ZQWGNKSPNVHCBU-UHFFFAOYSA-N 0 0 213.034 1.251 10 30 BDEERN NN=C(CC(F)(F)F)NC1CCCC1 ZINC000058565551 372060104 /nfs/dbraw/zinc/06/01/04/372060104.db2.gz QJIYHAIRCBWORM-UHFFFAOYSA-N 0 0 209.215 1.743 10 30 BDEERN CN[C@]1(C#N)CCN(Cc2ccccc2)[C@H]1C ZINC000306778157 372067576 /nfs/dbraw/zinc/06/75/76/372067576.db2.gz PRUCPHZUKPFQAV-JSGCOSHPSA-N 0 0 229.327 1.763 10 30 BDEERN C#C[C@@H](NN)c1cc(Br)cs1 ZINC000228944499 372090820 /nfs/dbraw/zinc/09/08/20/372090820.db2.gz UMZPRGORYLEBAH-ZCFIWIBFSA-N 0 0 231.118 1.648 10 30 BDEERN C[C@@H](S)C(=O)N1CCSCC[C@@H]1C ZINC000307634483 372133794 /nfs/dbraw/zinc/13/37/94/372133794.db2.gz PYFRAVIFXZMCIV-JGVFFNPUSA-N 0 0 219.375 1.659 10 30 BDEERN N#Cc1ccccc1N1CCCC2(C1)OCCO2 ZINC000134216969 372181111 /nfs/dbraw/zinc/18/11/11/372181111.db2.gz CCPDPVNAVRXOGY-UHFFFAOYSA-N 0 0 244.294 1.902 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CCOC[C@@H]1C ZINC000232748740 372158010 /nfs/dbraw/zinc/15/80/10/372158010.db2.gz RGPRUEWISMDHNS-DTWKUNHWSA-N 0 0 217.334 1.188 10 30 BDEERN C=C(Br)CN1CCCC(=O)C1 ZINC000134157059 372169866 /nfs/dbraw/zinc/16/98/66/372169866.db2.gz XHQROUKEGFDQPI-UHFFFAOYSA-N 0 0 218.094 1.560 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(C#N)cc1F ZINC000171485389 372642674 /nfs/dbraw/zinc/64/26/74/372642674.db2.gz RFUNFJAJUYYLAJ-PELKAZGASA-N 0 0 247.273 1.905 10 30 BDEERN N#Cc1c([N+](=O)[O-])cccc1N1CCOCC1 ZINC000039271599 372921059 /nfs/dbraw/zinc/92/10/59/372921059.db2.gz ZFCWDJUVPXHJPE-UHFFFAOYSA-N 0 0 233.227 1.303 10 30 BDEERN CS(=O)(=O)c1ccccc1C(=O)CC#N ZINC000039256604 372921075 /nfs/dbraw/zinc/92/10/75/372921075.db2.gz APHNIZJGPGDFHK-UHFFFAOYSA-N 0 0 223.253 1.186 10 30 BDEERN O=C(NC1CC1)c1ccc(C#CCCO)cc1F ZINC000037568569 182099886 /nfs/dbraw/zinc/09/98/86/182099886.db2.gz IGXPOXUOMGZLDE-UHFFFAOYSA-N 0 0 247.269 1.452 10 30 BDEERN C#CCCNC(=O)c1cc(N)c(C)s1 ZINC000069767385 373730486 /nfs/dbraw/zinc/73/04/86/373730486.db2.gz XGOZWJFUTAGOJP-UHFFFAOYSA-N 0 0 208.286 1.392 10 30 BDEERN C=CCCC(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000633965111 373863734 /nfs/dbraw/zinc/86/37/34/373863734.db2.gz YOTAGRYSLMWSEZ-JTQLQIEISA-N 0 0 238.331 1.231 10 30 BDEERN C[C@H](CC#N)Sc1nc(N)cc(N)[nH+]1 ZINC000041023736 374043821 /nfs/dbraw/zinc/04/38/21/374043821.db2.gz YISXWUHVXGHOEF-RXMQYKEDSA-N 0 0 209.278 1.035 10 30 BDEERN N#Cc1cc(O)cc(I)c1 ZINC000143027183 374127009 /nfs/dbraw/zinc/12/70/09/374127009.db2.gz ZNOWOWZVEDXOSG-UHFFFAOYSA-N 0 0 245.019 1.868 10 30 BDEERN CCCCNC(=O)[C@H](C)N1CCC(C=O)CC1 ZINC000054239152 168857819 /nfs/dbraw/zinc/85/78/19/168857819.db2.gz ZHSVFGNKMVNAIG-NSHDSACASA-N 0 0 240.347 1.202 10 30 BDEERN CCCCNC(=O)[C@H](C)N(CC#N)CCC ZINC000045092509 168858752 /nfs/dbraw/zinc/85/87/52/168858752.db2.gz MLDOZPRXHQWYLX-NSHDSACASA-N 0 0 225.336 1.527 10 30 BDEERN O=C(NCc1ccccc1C#CCCO)C1CC1 ZINC000049589223 182256681 /nfs/dbraw/zinc/25/66/81/182256681.db2.gz YZFGQLBWYYLBST-UHFFFAOYSA-N 0 0 243.306 1.447 10 30 BDEERN C#CCN1C(=O)C(=O)c2ccc(Cl)cc21 ZINC000042077415 374246776 /nfs/dbraw/zinc/24/67/76/374246776.db2.gz YVDXSHNPWKFFBS-UHFFFAOYSA-N 0 0 219.627 1.503 10 30 BDEERN O=C(Nc1cccc(C#CCO)c1)[C@@H]1CCCO1 ZINC000037548731 182367239 /nfs/dbraw/zinc/36/72/39/182367239.db2.gz PDYZGQLKWDXMFF-ZDUSSCGKSA-N 0 0 245.278 1.148 10 30 BDEERN O=C(Nc1ccon1)c1ccc(C#CCO)cc1 ZINC000061684415 182388680 /nfs/dbraw/zinc/38/86/80/182388680.db2.gz VITYMDVZIFCIMU-UHFFFAOYSA-N 0 0 242.234 1.271 10 30 BDEERN CCCCNc1nc(C#N)cnc1C#N ZINC000073389252 168880263 /nfs/dbraw/zinc/88/02/63/168880263.db2.gz GPOWMUUIZCIMGE-UHFFFAOYSA-N 0 0 201.233 1.432 10 30 BDEERN O=C(c1ccc(C#CCCO)cn1)N1CCCC1 ZINC000061860434 182658057 /nfs/dbraw/zinc/65/80/57/182658057.db2.gz GXWXCOJMRBVSHU-UHFFFAOYSA-N 0 0 244.294 1.052 10 30 BDEERN O=C1C=C(N2CCCCC2)C(=O)c2cncnc21 ZINC000029416964 182713932 /nfs/dbraw/zinc/71/39/32/182713932.db2.gz QDUPOZFXUBYENY-UHFFFAOYSA-N 0 0 243.266 1.225 10 30 BDEERN O=C[C@H]1CCCCN1CC(=O)NC1CCCC1 ZINC000054237207 182857244 /nfs/dbraw/zinc/85/72/44/182857244.db2.gz GPGCITVHEKEWMO-GFCCVEGCSA-N 0 0 238.331 1.099 10 30 BDEERN O=C[C@H]1CCCCN1Cc1noc(C2CC2)n1 ZINC000054237833 182857890 /nfs/dbraw/zinc/85/78/90/182857890.db2.gz XBDOAYZCYJOHIF-SNVBAGLBSA-N 0 0 235.287 1.500 10 30 BDEERN O=c1sccn1Cc1cccc(C#CCO)c1 ZINC000071351175 183014177 /nfs/dbraw/zinc/01/41/77/183014177.db2.gz CEMGTRPFGPGMSY-UHFFFAOYSA-N 0 0 245.303 1.302 10 30 BDEERN OCC#Cc1ccc(COC[C@@H]2CCOC2)cc1 ZINC000049691136 183031843 /nfs/dbraw/zinc/03/18/43/183031843.db2.gz FYHHNESXNLRWRY-OAHLLOKOSA-N 0 0 246.306 1.584 10 30 BDEERN OCC#Cc1cccc(COC[C@H]2CCCO2)c1 ZINC000049621153 183033838 /nfs/dbraw/zinc/03/38/38/183033838.db2.gz SXMHBSJLCIYIOE-OAHLLOKOSA-N 0 0 246.306 1.726 10 30 BDEERN CCCN(C)C(=O)c1ccccc1C#CCO ZINC000037568335 169062392 /nfs/dbraw/zinc/06/23/92/169062392.db2.gz ADOQYGOCLKVWHQ-UHFFFAOYSA-N 0 0 231.295 1.512 10 30 BDEERN CCCNC(=O)CNc1ccc(C#N)cc1N ZINC000036781057 169230091 /nfs/dbraw/zinc/23/00/91/169230091.db2.gz PAOSNBIGHIPBEL-UHFFFAOYSA-N 0 0 232.287 1.079 10 30 BDEERN CCCNC(=O)CN(C)[C@@H]1CCCC[C@@H]1C#N ZINC000042518237 169219709 /nfs/dbraw/zinc/21/97/09/169219709.db2.gz BKBOPZXYAILWJF-VXGBXAGGSA-N 0 0 237.347 1.527 10 30 BDEERN CCCNC(=O)Nc1ccc(C#CCO)c(C)c1 ZINC000037551630 169239408 /nfs/dbraw/zinc/23/94/08/169239408.db2.gz IOUIMQWWUOKVTR-UHFFFAOYSA-N 0 0 246.310 1.870 10 30 BDEERN CCCNC(=O)[C@H](C)N(CCC#N)CC(C)C ZINC000049800874 169244638 /nfs/dbraw/zinc/24/46/38/169244638.db2.gz UUAXRNUIMFMTBC-LBPRGKRZSA-N 0 0 239.363 1.773 10 30 BDEERN CCCNC(=O)[C@H](C)Nc1cccc(C#N)c1 ZINC000020316176 169247399 /nfs/dbraw/zinc/24/73/99/169247399.db2.gz RDNBIHPTMDGVKR-JTQLQIEISA-N 0 0 231.299 1.885 10 30 BDEERN CCC[C@@H](C)C(=O)N(CC/C(N)=N/O)C1CC1 ZINC000042546881 169348346 /nfs/dbraw/zinc/34/83/46/169348346.db2.gz APZIIMCNYJOJMB-SECBINFHSA-N 0 0 241.335 1.550 10 30 BDEERN CCC[C@H](C)C(=O)ON1C(=O)CCC1=O ZINC000103641255 169475923 /nfs/dbraw/zinc/47/59/23/169475923.db2.gz BQHDWWOBJKAVAI-ZETCQYMHSA-N 0 0 213.233 1.030 10 30 BDEERN N#CCc1ccc(C#N)nc1OC(F)(F)F ZINC000309590369 384032642 /nfs/dbraw/zinc/03/26/42/384032642.db2.gz YWQVGYRZESIXFX-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN COC(=O)C1=C(O)C=C(Cl)C[C@@H]1C ZINC000072415997 384106353 /nfs/dbraw/zinc/10/63/53/384106353.db2.gz GXNFBIAXVSMOEI-XNCJUZBTSA-N 0 0 202.637 1.507 10 30 BDEERN C[C@H]1CCN(c2cc(C#N)ccn2)C[C@@H]1O ZINC000230248546 259647113 /nfs/dbraw/zinc/64/71/13/259647113.db2.gz KXKGWAWPILNXFC-ONGXEEELSA-N 0 0 217.272 1.160 10 30 BDEERN Cc1cnc([C@H](C)NC(=O)c2ccc(C#N)o2)o1 ZINC000336378872 384214362 /nfs/dbraw/zinc/21/43/62/384214362.db2.gz FVHMSCQLJOJOOE-QMMMGPOBSA-N 0 0 245.238 1.939 10 30 BDEERN C=CCCC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000082992505 384273491 /nfs/dbraw/zinc/27/34/91/384273491.db2.gz LFRRMZMMSQEZFT-QWRGUYRKSA-N 0 0 211.305 1.620 10 30 BDEERN C=C(C)CCNC(=O)[C@]1(OCC)CCOC1 ZINC000401978995 384360364 /nfs/dbraw/zinc/36/03/64/384360364.db2.gz KXHCZTVEJZSSTO-LBPRGKRZSA-N 0 0 227.304 1.264 10 30 BDEERN N#CCc1cc(Br)c[nH]c1=O ZINC000095347610 384368582 /nfs/dbraw/zinc/36/85/82/384368582.db2.gz TXQSIWVKNWZPTN-UHFFFAOYSA-N 0 0 213.034 1.203 10 30 BDEERN O=C(NO)[C@@H]1CCCC[C@@H]1C(F)(F)F ZINC000156926774 384405690 /nfs/dbraw/zinc/40/56/90/384405690.db2.gz PTDMWSSKERZMLN-RITPCOANSA-N 0 0 211.183 1.861 10 30 BDEERN N#CCc1c(C=O)ccc(CO)c1OC(F)F ZINC000575661130 384415579 /nfs/dbraw/zinc/41/55/79/384415579.db2.gz FQYNFBKGINAQSV-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C=CC[C@@H](C)NC(=O)[C@@H](CCC)[NH+](C)C ZINC000160648145 384426940 /nfs/dbraw/zinc/42/69/40/384426940.db2.gz IUXZSZPCHWPDAO-GHMZBOCLSA-N 0 0 212.337 1.798 10 30 BDEERN C=CC[C@@H](C)NC(=O)[C@H](CCC)[NH+](C)C ZINC000160648018 384427020 /nfs/dbraw/zinc/42/70/20/384427020.db2.gz IUXZSZPCHWPDAO-MNOVXSKESA-N 0 0 212.337 1.798 10 30 BDEERN N#Cc1ccc(NCCC(=O)N2CCCC2)nc1 ZINC000157928582 384517993 /nfs/dbraw/zinc/51/79/93/384517993.db2.gz FIZBRTOMXBXEIG-UHFFFAOYSA-N 0 0 244.298 1.378 10 30 BDEERN C=CCCCCNC(=O)[C@]1(OC)CCOC1 ZINC000353517660 384527148 /nfs/dbraw/zinc/52/71/48/384527148.db2.gz PTMVBGSIUOCIKS-LBPRGKRZSA-N 0 0 227.304 1.264 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H](C=O)[C@H]1CCCOC1 ZINC000098095989 384593110 /nfs/dbraw/zinc/59/31/10/384593110.db2.gz IJUYVKUHLQUYRE-UWVGGRQHSA-N 0 0 243.303 1.505 10 30 BDEERN COC1(CC(=O)N[C@H]2CCC[C@@H]2C#N)CCC1 ZINC000234615804 384691030 /nfs/dbraw/zinc/69/10/30/384691030.db2.gz RQCUCCVWPFWGMD-MNOVXSKESA-N 0 0 236.315 1.754 10 30 BDEERN C=CCC[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878843 384721464 /nfs/dbraw/zinc/72/14/64/384721464.db2.gz DRPGWXKKRLKKRF-LLVKDONJSA-N 0 0 213.277 1.128 10 30 BDEERN N#Cc1ccc([C@H](C[NH3+])C2(C(=O)[O-])CCC2)cc1 ZINC000536952264 384802652 /nfs/dbraw/zinc/80/26/52/384802652.db2.gz BNWLZWGFMBKTKS-LBPRGKRZSA-N 0 0 244.294 1.855 10 30 BDEERN Cc1cc(C#N)cc(N2CCn3ccnc3C2)n1 ZINC000161050725 384951222 /nfs/dbraw/zinc/95/12/22/384951222.db2.gz RPCADLFDQDHLJD-UHFFFAOYSA-N 0 0 239.282 1.478 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(C#N)c(O)c1 ZINC000188432709 384955184 /nfs/dbraw/zinc/95/51/84/384955184.db2.gz VCDDKWKILYEEPR-XCBNKYQSSA-N 0 0 216.240 1.402 10 30 BDEERN N#Cc1ccnc(I)c1F ZINC000306911630 384932153 /nfs/dbraw/zinc/93/21/53/384932153.db2.gz LBKOWODSBZBKEP-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN C[C@H](C#N)N1CCSC2(CCOCC2)C1 ZINC000186817281 134439338 /nfs/dbraw/zinc/43/93/38/134439338.db2.gz AJVWNMZTHAJTAR-SNVBAGLBSA-N 0 0 226.345 1.496 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000149968664 385535325 /nfs/dbraw/zinc/53/53/25/385535325.db2.gz IQVAJKLMVKNUIB-XCBNKYQSSA-N 0 0 248.242 1.451 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)cc(=O)[nH]1 ZINC000408125989 385557043 /nfs/dbraw/zinc/55/70/43/385557043.db2.gz IGAAOPRBSUGTNK-MWLCHTKSSA-N 0 0 245.282 1.518 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1cc(C#N)ncn1 ZINC000308777598 259671279 /nfs/dbraw/zinc/67/12/79/259671279.db2.gz BDMLJHWMGLLAKU-SCZZXKLOSA-N 0 0 202.261 1.949 10 30 BDEERN O=C[C@H](O)c1ccc(Br)cc1 ZINC000259543156 385578601 /nfs/dbraw/zinc/57/86/01/385578601.db2.gz UCBFBMNRASMTDA-QMMMGPOBSA-N 0 0 215.046 1.681 10 30 BDEERN C#C[C@@H](O)c1ncccc1Br ZINC000231808917 385654426 /nfs/dbraw/zinc/65/44/26/385654426.db2.gz SZMIHDHPTMEQTK-SSDOTTSWSA-N 0 0 212.046 1.511 10 30 BDEERN C=CCSC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040166847 385710851 /nfs/dbraw/zinc/71/08/51/385710851.db2.gz CETMJOXCVAHOBY-QMMMGPOBSA-N 0 0 249.357 1.050 10 30 BDEERN N#CC1(C(=O)NC[C@H]2CCCC[C@H]2O)CCC1 ZINC000086472797 385818041 /nfs/dbraw/zinc/81/80/41/385818041.db2.gz XHADQUDTRGQJOP-GHMZBOCLSA-N 0 0 236.315 1.348 10 30 BDEERN C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(N)C#N ZINC000260510422 385886612 /nfs/dbraw/zinc/88/66/12/385886612.db2.gz NZYARUVJKPPVIN-BXKDBHETSA-N 0 0 239.319 1.484 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000320258696 385896575 /nfs/dbraw/zinc/89/65/75/385896575.db2.gz JJFDOAFCEKPVKP-TUAOUCFPSA-N 0 0 225.332 1.866 10 30 BDEERN CC[C@@H]1CCCN(c2nccc(C#N)n2)C1 ZINC000231897298 385859748 /nfs/dbraw/zinc/85/97/48/385859748.db2.gz XOGDEFVSMBCOLX-SNVBAGLBSA-N 0 0 216.288 1.975 10 30 BDEERN C[C@@H]1CCC(=O)N1CC(C)(C)CS ZINC000307650790 385965068 /nfs/dbraw/zinc/96/50/68/385965068.db2.gz KRNNNXCPWLNKGY-MRVPVSSYSA-N 0 0 201.335 1.953 10 30 BDEERN C=C(C)CNc1ccc(Br)nn1 ZINC000575561383 386021177 /nfs/dbraw/zinc/02/11/77/386021177.db2.gz YTGSFHUOKTUJTM-UHFFFAOYSA-N 0 0 228.093 1.649 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000408400634 386078143 /nfs/dbraw/zinc/07/81/43/386078143.db2.gz VJFYFRPYZHSLHU-YFKTTZPYSA-N 0 0 218.300 1.841 10 30 BDEERN C=CCOc1cccc(O)c1C(=O)OC ZINC000075615588 386088841 /nfs/dbraw/zinc/08/88/41/386088841.db2.gz VXGRYXWYGRAMGU-UHFFFAOYSA-N 0 0 208.213 1.744 10 30 BDEERN COC[C@H](C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408331982 386094267 /nfs/dbraw/zinc/09/42/67/386094267.db2.gz TVXPWZMZALPTRM-LPEHRKFASA-N 0 0 210.277 1.077 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc[nH]c1=O ZINC000408331557 386098387 /nfs/dbraw/zinc/09/83/87/386098387.db2.gz RKYSXPVKFQMNHM-SCZZXKLOSA-N 0 0 231.255 1.209 10 30 BDEERN C=CCc1c(C)nc(NC2CC2)[nH]c1=O ZINC000058823973 386339701 /nfs/dbraw/zinc/33/97/01/386339701.db2.gz RQOOKJYOTFNTGR-UHFFFAOYSA-N 0 0 205.261 1.381 10 30 BDEERN CCOC(=O)[C@@H]1[C@H]([C@@H]2C[C@H]2C=O)C1(C)C ZINC000521400528 386446646 /nfs/dbraw/zinc/44/66/46/386446646.db2.gz NXQBYGVGGCSLNA-JXUBOQSCSA-N 0 0 210.273 1.657 10 30 BDEERN Cn1ccnc1CN[C@H]1CCC[C@H]1C#N ZINC000061892577 386553451 /nfs/dbraw/zinc/55/34/51/386553451.db2.gz QKSNWHAJJPQXBP-UWVGGRQHSA-N 0 0 204.277 1.202 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])cc(F)c1C#N ZINC000575344684 386708941 /nfs/dbraw/zinc/70/89/41/386708941.db2.gz ITXWIJZRMMYXII-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1F ZINC000575344689 386709846 /nfs/dbraw/zinc/70/98/46/386709846.db2.gz MOBKOTXFTNBQGM-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(F)c1[N+](=O)[O-] ZINC000575344726 386708602 /nfs/dbraw/zinc/70/86/02/386708602.db2.gz YVXJQPGGZYAIJI-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)c1c(F)cc([N+](=O)[O-])cc1C#N ZINC000575344716 386708632 /nfs/dbraw/zinc/70/86/32/386708632.db2.gz VZMHDMKCYDHMLJ-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)c1c(C#N)nccc1OC(F)(F)F ZINC000575374259 386788119 /nfs/dbraw/zinc/78/81/19/386788119.db2.gz FQEFBLDAPGDIHX-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1cc(C#N)c(OC(F)(F)F)cn1 ZINC000575374271 386788221 /nfs/dbraw/zinc/78/82/21/386788221.db2.gz GYHQVXRXVNRQNQ-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1cc(C#N)cc(OC(F)(F)F)n1 ZINC000575374245 386788441 /nfs/dbraw/zinc/78/84/41/386788441.db2.gz CYGUYADHPLWKTQ-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1c(C#N)ccc(O)c1OC(F)F ZINC000575385829 386946749 /nfs/dbraw/zinc/94/67/49/386946749.db2.gz ODILTFJMYWFIHC-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COC(=O)c1ccc(C#N)c(OC(F)F)c1O ZINC000575385749 386947345 /nfs/dbraw/zinc/94/73/45/386947345.db2.gz IJUOZYMAVOQNCK-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)Cc1ccc(CC)c(O)c1C#N ZINC000575386209 386945819 /nfs/dbraw/zinc/94/58/19/386945819.db2.gz AXQKEYFQSKXGEX-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCOC(=O)Cc1c(F)cc(C=O)cc1C#N ZINC000575390078 386955332 /nfs/dbraw/zinc/95/53/32/386955332.db2.gz ZGESLVIXTBREIZ-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCc1cc(CC(=O)OC)c(OC)cc1C#N ZINC000575387971 386957932 /nfs/dbraw/zinc/95/79/32/386957932.db2.gz CYHJIWKPOXUSJY-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1c(CO)c(C#N)ccc1C(F)F ZINC000575388065 386958015 /nfs/dbraw/zinc/95/80/15/386958015.db2.gz UPJVTKXNWNSVGX-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])c(C=O)cc1C#N ZINC000575391278 386958139 /nfs/dbraw/zinc/95/81/39/386958139.db2.gz SBEZMGHPGXRCTN-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)cc1OC ZINC000575387996 386958601 /nfs/dbraw/zinc/95/86/01/386958601.db2.gz JIRKPHYPTUTKOF-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(O)c1C#N ZINC000575390672 386960885 /nfs/dbraw/zinc/96/08/85/386960885.db2.gz OFNBLZLGJLGJGB-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(C=O)c1OC ZINC000575392740 386961937 /nfs/dbraw/zinc/96/19/37/386961937.db2.gz UNDOSUNVCGZUSX-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(C=O)c1C#N ZINC000575392558 386962204 /nfs/dbraw/zinc/96/22/04/386962204.db2.gz NYVJFHZMMUVEFL-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C=O)cc1OC ZINC000575392771 386962394 /nfs/dbraw/zinc/96/23/94/386962394.db2.gz ZJUBLJPCKMEMBA-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C=O)c(C#N)c1 ZINC000575392756 386962545 /nfs/dbraw/zinc/96/25/45/386962545.db2.gz XPFIACHBZGHZOX-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)c1cc(C#N)c([N+](=O)[O-])cc1C ZINC000575394195 386991994 /nfs/dbraw/zinc/99/19/94/386991994.db2.gz GYEWEUVXPQOCJE-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])cc(OC)c1C#N ZINC000575393878 386992342 /nfs/dbraw/zinc/99/23/42/386992342.db2.gz YLYLDOHJXXEJTC-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCc1cc(CC(=O)OC)cc([N+](=O)[O-])c1C#N ZINC000575388708 386950986 /nfs/dbraw/zinc/95/09/86/386950986.db2.gz ACSQPCKVBFREOB-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN C[C@H]1COCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575461262 387030625 /nfs/dbraw/zinc/03/06/25/387030625.db2.gz SBWWVUBUKYGDIP-JOYOIKCWSA-N 0 0 240.303 1.830 10 30 BDEERN C#CCON=c1ccc(Br)n[nH]1 ZINC000575461668 387032327 /nfs/dbraw/zinc/03/23/27/387032327.db2.gz WCFXZMRIMKJYBK-UHFFFAOYSA-N 0 0 228.049 1.216 10 30 BDEERN N#CCc1ccc(OC(F)F)c(CO)c1C=O ZINC000575661016 387051322 /nfs/dbraw/zinc/05/13/22/387051322.db2.gz DSIUDFXWLLLLNC-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN N#CCc1c(C=O)cc(OC(F)F)cc1CO ZINC000575661026 387051492 /nfs/dbraw/zinc/05/14/92/387051492.db2.gz FBLCGNFIIPADBP-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN CC(C)(C#N)C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398853231 387011111 /nfs/dbraw/zinc/01/11/11/387011111.db2.gz UJJYJRIXZOUWLN-DCAQKATOSA-N 0 0 236.315 1.156 10 30 BDEERN N#CCc1ccc(OC(F)F)c(C=O)c1CO ZINC000575661503 387108967 /nfs/dbraw/zinc/10/89/67/387108967.db2.gz LSPDNVBQJWNOKH-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN O=C(C#Cc1ccccc1)c1cncnc1 ZINC000089224048 387150446 /nfs/dbraw/zinc/15/04/46/387150446.db2.gz ZRRWYYLNZRADHK-UHFFFAOYSA-N 0 0 208.220 1.711 10 30 BDEERN N#CCc1cc(C=O)c(OC(F)F)c(CO)c1 ZINC000575662217 387155434 /nfs/dbraw/zinc/15/54/34/387155434.db2.gz ZQJDZRSATBAEAZ-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C[C@@H]1[C@@H](C=O)[C@@H]1C1CN(C(=O)OC(C)(C)C)C1 ZINC000536955083 387168103 /nfs/dbraw/zinc/16/81/03/387168103.db2.gz ORWNVRSMSNRFKI-IEBDPFPHSA-N 0 0 239.315 1.934 10 30 BDEERN C=CC(=O)c1nn(C)cc1Br ZINC000575481563 387189218 /nfs/dbraw/zinc/18/92/18/387189218.db2.gz HHIVPLZOCQLPAF-UHFFFAOYSA-N 0 0 215.050 1.551 10 30 BDEERN O=C(NO)c1ccc(Cl)nc1Cl ZINC000575600296 387358157 /nfs/dbraw/zinc/35/81/57/387358157.db2.gz REPAFEIVEAGTIE-UHFFFAOYSA-N 0 0 207.016 1.507 10 30 BDEERN CC(C)(C)C#CC[C@@]1(C(=O)[O-])CC[NH2+]C1 ZINC000300749156 387373315 /nfs/dbraw/zinc/37/33/15/387373315.db2.gz KLUMVTFXFOEPBN-GFCCVEGCSA-N 0 0 209.289 1.490 10 30 BDEERN N#CCc1c(O)cc(Br)cc1O ZINC000575686809 387373893 /nfs/dbraw/zinc/37/38/93/387373893.db2.gz PMJIYFWTWBCHME-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN CCc1cc(N)cc(CC#N)c1[N+](=O)[O-] ZINC000575719017 387424416 /nfs/dbraw/zinc/42/44/16/387424416.db2.gz UFQYFESLVRFHKP-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN CCc1c(N)ccc([N+](=O)[O-])c1CC#N ZINC000575718636 387426080 /nfs/dbraw/zinc/42/60/80/387426080.db2.gz MVWKFANBXZNECY-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN N#CCc1cc(N)cc([N+](=O)[O-])c1OC(F)F ZINC000575716497 387431524 /nfs/dbraw/zinc/43/15/24/387431524.db2.gz DBQSLBIUJBJFFI-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1cc(CC#N)c([N+](=O)[O-])cc1N ZINC000575717800 387436065 /nfs/dbraw/zinc/43/60/65/387436065.db2.gz ZXTCRGJOCFHAMH-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCOc1cc([N+](=O)[O-])c(N)cc1CC#N ZINC000575717472 387436713 /nfs/dbraw/zinc/43/67/13/387436713.db2.gz HONAYLGJCUYGOY-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN O=C[C@H](O)c1cccnc1Br ZINC000575518416 387440231 /nfs/dbraw/zinc/44/02/31/387440231.db2.gz OIWQFQVHQMTCAN-LURJTMIESA-N 0 0 216.034 1.076 10 30 BDEERN N#Cc1c(N)cc(N)cc1Br ZINC000575719739 387440579 /nfs/dbraw/zinc/44/05/79/387440579.db2.gz HYTFZUMJEXSNMZ-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN COc1cc(F)cc(CC#N)c1[N+](=O)[O-] ZINC000575708414 387412606 /nfs/dbraw/zinc/41/26/06/387412606.db2.gz OQXAAIYZHXPJQZ-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN C/C(C#C[C@](O)(C(C)C)C1(C#N)CC1)=C\C(N)=O ZINC000584626861 387504161 /nfs/dbraw/zinc/50/41/61/387504161.db2.gz CPHRNBYRGBXWQG-ZHZWZMEUSA-N 0 0 246.310 1.112 10 30 BDEERN COC(=O)c1c[nH]c2cccc(C#N)c21 ZINC000224105520 387531308 /nfs/dbraw/zinc/53/13/08/387531308.db2.gz WCNPBWYQNMNVBY-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000149786297 387673512 /nfs/dbraw/zinc/67/35/12/387673512.db2.gz HMIOYMYKOSCNTF-FXPVBKGRSA-N 0 0 210.277 1.220 10 30 BDEERN C[S@@](=O)/N=C/c1cc(O)cc(F)c1 ZINC000575574171 387753442 /nfs/dbraw/zinc/75/34/42/387753442.db2.gz KXUOXNZXDOBPBN-ZQNFCJTASA-N 0 0 201.222 1.244 10 30 BDEERN Cc1cc(C)cc(NCC/C(N)=N/O)c1 ZINC000021965352 177907868 /nfs/dbraw/zinc/90/78/68/177907868.db2.gz FGDYDLODCUVYAL-UHFFFAOYSA-N 0 0 207.277 1.852 10 30 BDEERN C[C@H](C#N)C(=O)N[C@H]1CCOc2ccccc21 ZINC000051987855 387802925 /nfs/dbraw/zinc/80/29/25/387802925.db2.gz QPEIMGMLRVOJCM-KOLCDFICSA-N 0 0 230.267 1.786 10 30 BDEERN Cc1cccnc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061888424 387847250 /nfs/dbraw/zinc/84/72/50/387847250.db2.gz WRCJNFUHRASIRE-MNOVXSKESA-N 0 0 229.283 1.812 10 30 BDEERN Cc1cccc(C(=O)N[C@@H]2CCC[C@H]2C#N)n1 ZINC000061888609 387848910 /nfs/dbraw/zinc/84/89/10/387848910.db2.gz URMXYCDEHMKNDJ-WDEREUQCSA-N 0 0 229.283 1.812 10 30 BDEERN CCOC(=O)[C@@]1(C(C)C)CCN([C@@H](C)C#N)C1 ZINC000194863577 387897830 /nfs/dbraw/zinc/89/78/30/387897830.db2.gz IDEKSEGLHDDMED-AAEUAGOBSA-N 0 0 238.331 1.810 10 30 BDEERN CC[C@@H](C#N)NC(=O)[C@@H]1CCCc2cccnc21 ZINC000194805153 387898145 /nfs/dbraw/zinc/89/81/45/387898145.db2.gz QDKVLPPWLGJTBU-NWDGAFQWSA-N 0 0 243.310 1.920 10 30 BDEERN N#CC1(C(=O)N2CCN3CCCC[C@H]3C2)CCC1 ZINC000083795308 388062202 /nfs/dbraw/zinc/06/22/02/388062202.db2.gz KFBYSJPTNAQZEC-LBPRGKRZSA-N 0 0 247.342 1.377 10 30 BDEERN O=C1Nc2ncccc2/C1=N/OCC(F)F ZINC000042750739 388112054 /nfs/dbraw/zinc/11/20/54/388112054.db2.gz MWAXANJUVFZKSN-UHFFFAOYSA-N 0 0 227.170 1.020 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N1CCN(CC#N)CC1 ZINC000230173416 388362807 /nfs/dbraw/zinc/36/28/07/388362807.db2.gz ZBUFZOVNOVLRBZ-VXGBXAGGSA-N 0 0 235.331 1.090 10 30 BDEERN Cc1nc(N)c(C#C[Si](C)(C)C)cc1[N+](=O)[O-] ZINC000575399441 388472647 /nfs/dbraw/zinc/47/26/47/388472647.db2.gz CEQZEVFMBRIENM-UHFFFAOYSA-N 0 0 249.346 1.940 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)c(C=O)c1 ZINC000575392561 388603635 /nfs/dbraw/zinc/60/36/35/388603635.db2.gz OEUIXSZBWUKENK-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCn1c(C)nc(C)c1C(=O)/C=C/N(C)C ZINC000165197781 388582503 /nfs/dbraw/zinc/58/25/03/388582503.db2.gz UEQLQTQAQPXTHB-BQYQJAHWSA-N 0 0 221.304 1.778 10 30 BDEERN Cc1ccc(NCCc2nccn2C)nc1C#N ZINC000302650969 388624204 /nfs/dbraw/zinc/62/42/04/388624204.db2.gz NAQJOIKOKNJSHS-UHFFFAOYSA-N 0 0 241.298 1.650 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccc(C#N)cn1 ZINC000110287766 388642221 /nfs/dbraw/zinc/64/22/21/388642221.db2.gz KMUDFRBAUUQJOQ-QMMMGPOBSA-N 0 0 219.244 1.174 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(O)cc1O ZINC000227616919 388753319 /nfs/dbraw/zinc/75/33/19/388753319.db2.gz QHDYFTCLDRXDNK-KWQFWETISA-N 0 0 246.266 1.520 10 30 BDEERN CC(C)[C@@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225792581 388690143 /nfs/dbraw/zinc/69/01/43/388690143.db2.gz BSFNVOPLGTWQDD-IVZWLZJFSA-N 0 0 210.277 1.076 10 30 BDEERN C#CC1(Oc2nsnc2Cl)CC1 ZINC000575466778 388838714 /nfs/dbraw/zinc/83/87/14/388838714.db2.gz QGELUZHANPWTTH-UHFFFAOYSA-N 0 0 200.650 1.736 10 30 BDEERN COc1nsc([C@H](N)C#N)c1Br ZINC000575468705 388841933 /nfs/dbraw/zinc/84/19/33/388841933.db2.gz NXNDYTRYIYDZQS-GSVOUGTGSA-N 0 0 248.105 1.438 10 30 BDEERN C=C(C)C(=O)c1nn(C)cc1Br ZINC000575483942 388864991 /nfs/dbraw/zinc/86/49/91/388864991.db2.gz ROVJZWOELLUSON-UHFFFAOYSA-N 0 0 229.077 1.941 10 30 BDEERN N#CCc1ccnc(OC(F)(F)F)c1[N+](=O)[O-] ZINC000575375902 388884564 /nfs/dbraw/zinc/88/45/64/388884564.db2.gz XALCYACEOBGFHC-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1nc(OC(F)(F)F)ccc1[N+](=O)[O-] ZINC000575375841 388884648 /nfs/dbraw/zinc/88/46/48/388884648.db2.gz NWNHTHWCHIZNQN-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#Cc1cc(N)ccc1N1CCCOC1=O ZINC000041054552 132349290 /nfs/dbraw/zinc/34/92/90/132349290.db2.gz AGXGAIMYGZPBKK-UHFFFAOYSA-N 0 0 217.228 1.487 10 30 BDEERN C[C@@H]1C[C@@H](C)CN(c2ccc(/C(N)=N/O)cn2)C1 ZINC000019480449 132325374 /nfs/dbraw/zinc/32/53/74/132325374.db2.gz UMSQIBCQMPPPIV-NXEZZACHSA-N 0 0 248.330 1.658 10 30 BDEERN C[C@@H]1CN(c2ccc(/C(N)=N/O)cc2)CCO1 ZINC000019865673 132327832 /nfs/dbraw/zinc/32/78/32/132327832.db2.gz RNRAJSCCXRLZBP-SECBINFHSA-N 0 0 235.287 1.006 10 30 BDEERN C[C@@H](C#N)CN1CCN(c2ccccc2)CC1 ZINC000031945852 132334686 /nfs/dbraw/zinc/33/46/86/132334686.db2.gz GISGXLKTCWFCGY-ZDUSSCGKSA-N 0 0 229.327 1.968 10 30 BDEERN CC[C@H]1CN(c2ccc(C#N)cc2N)CCO1 ZINC000036769241 132342514 /nfs/dbraw/zinc/34/25/14/132342514.db2.gz HERWBKQKLDRWLV-NSHDSACASA-N 0 0 231.299 1.756 10 30 BDEERN C[C@@](N)(C#N)CN1CCCc2ccccc21 ZINC000045175527 132354621 /nfs/dbraw/zinc/35/46/21/132354621.db2.gz XZWBWMAXUCJYDK-CYBMUJFWSA-N 0 0 215.300 1.680 10 30 BDEERN Cc1ccc(N2CC[C@H](C)[C@@H](O)C2)nc1C#N ZINC000302780129 132363755 /nfs/dbraw/zinc/36/37/55/132363755.db2.gz RCVCJLBWBMSAFX-JQWIXIFHSA-N 0 0 231.299 1.469 10 30 BDEERN N#Cc1ccccc1N1CCC2(CC1)OCCO2 ZINC000062153007 132387646 /nfs/dbraw/zinc/38/76/46/132387646.db2.gz ZHSSJYXITJXYMF-UHFFFAOYSA-N 0 0 244.294 1.902 10 30 BDEERN O=C1CCCCN1c1ccc(C#CCCO)cc1 ZINC000037556619 132437210 /nfs/dbraw/zinc/43/72/10/132437210.db2.gz QSILQBUDPTUYCV-UHFFFAOYSA-N 0 0 243.306 1.937 10 30 BDEERN CC(C)C[C@](C)(C#N)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000408002078 133460760 /nfs/dbraw/zinc/46/07/60/133460760.db2.gz KQJLDPPZVKISOF-DMDPSCGWSA-N 0 0 238.331 1.998 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)N(C)CCC#N ZINC000408391037 133482042 /nfs/dbraw/zinc/48/20/42/133482042.db2.gz ANSXNIUGADXQET-MNOVXSKESA-N 0 0 224.304 1.420 10 30 BDEERN CC(=O)N1CCN([C@H](C)C#N)CC12CCCCC2 ZINC000335823106 133928917 /nfs/dbraw/zinc/92/89/17/133928917.db2.gz CMIZWSNXDUKIFO-GFCCVEGCSA-N 0 0 249.358 1.765 10 30 BDEERN O=C(C[C@@H]1CCCCNC1=O)NC1(CO)CC1 ZINC000329845163 133989746 /nfs/dbraw/zinc/98/97/46/133989746.db2.gz QDNYYXURPGLKQF-VIFPVBQESA-N 0 0 240.303 1.615 10 30 BDEERN C[C@H]1CN(S(=O)(=O)CCC#N)CC[C@@H]1C ZINC000336274402 134141694 /nfs/dbraw/zinc/14/16/94/134141694.db2.gz NUIVJEDAUKHDSF-UWVGGRQHSA-N 0 0 230.333 1.208 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CC=CC1 ZINC000336411634 134146557 /nfs/dbraw/zinc/14/65/57/134146557.db2.gz IHBNKHPQFJLVOB-WDEREUQCSA-N 0 0 204.273 1.761 10 30 BDEERN C=CCNC(=O)CN1CCC[C@@H]1c1ccco1 ZINC000116295562 134217058 /nfs/dbraw/zinc/21/70/58/134217058.db2.gz QKIPKMHVQDLSRA-LLVKDONJSA-N 0 0 234.299 1.719 10 30 BDEERN N#CC1(C(=O)N2CC(n3cccn3)C2)CCCC1 ZINC000368397906 134218345 /nfs/dbraw/zinc/21/83/45/134218345.db2.gz PSYHULLWMZFQIC-UHFFFAOYSA-N 0 0 244.298 1.350 10 30 BDEERN Cc1cnc([C@@H](C)NC(=O)C2(C#N)CCC2)o1 ZINC000226613739 134367947 /nfs/dbraw/zinc/36/79/47/134367947.db2.gz QQUUJAPNWKJZND-SECBINFHSA-N 0 0 233.271 1.854 10 30 BDEERN Cc1cnc([C@@H](C)NC(=O)[C@H](C)C#N)o1 ZINC000226615372 134368220 /nfs/dbraw/zinc/36/82/20/134368220.db2.gz SVDFOQKUJROTJC-HTRCEHHLSA-N 0 0 207.233 1.320 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCCC1)[C@H]1CCCO1 ZINC000027880644 134597734 /nfs/dbraw/zinc/59/77/34/134597734.db2.gz WEGRVWQQPZWJDB-GHMZBOCLSA-N 0 0 236.315 1.754 10 30 BDEERN C#CCNC(=O)N1CCC[C@@H]1c1ccco1 ZINC000116413194 134601674 /nfs/dbraw/zinc/60/16/74/134601674.db2.gz WAHFSWUBTXWWPU-SNVBAGLBSA-N 0 0 218.256 1.759 10 30 BDEERN Cc1nc(C[C@@H]2CCCN(C(=O)CC#N)C2)no1 ZINC000408313803 134705900 /nfs/dbraw/zinc/70/59/00/134705900.db2.gz NAYRAQWHHVQQGM-JTQLQIEISA-N 0 0 248.286 1.073 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408330112 134724752 /nfs/dbraw/zinc/72/47/52/134724752.db2.gz PSDWUBHKWHQHJX-WHOHXGKFSA-N 0 0 236.315 1.610 10 30 BDEERN Cn1cnc([N+](=O)[O-])c1N[C@@H]1CCC[C@@H]1C#N ZINC000408329827 134725362 /nfs/dbraw/zinc/72/53/62/134725362.db2.gz ORVVZZNPWKTZTH-HTQZYQBOSA-N 0 0 235.247 1.432 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000251525316 135070595 /nfs/dbraw/zinc/07/05/95/135070595.db2.gz CXMCSKSYRSRXEN-QJPTWQEYSA-N 0 0 238.331 1.771 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)[nH]n1 ZINC000259986917 135146150 /nfs/dbraw/zinc/14/61/50/135146150.db2.gz UKUZYALEZRRFON-RKDXNWHRSA-N 0 0 218.260 1.140 10 30 BDEERN Cc1cnc(C(=O)N[C@@H]2CCC[C@H]2C#N)o1 ZINC000260099361 135146690 /nfs/dbraw/zinc/14/66/90/135146690.db2.gz YNQVFJSRSHADQR-DTWKUNHWSA-N 0 0 219.244 1.405 10 30 BDEERN Cc1ccncc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000260113069 135147230 /nfs/dbraw/zinc/14/72/30/135147230.db2.gz ZAIWEVLJHLOJJP-PWSUYJOCSA-N 0 0 229.283 1.812 10 30 BDEERN Cn1ccc(C(=O)N[C@H]2CCC[C@H]2C#N)c1 ZINC000260136201 135147243 /nfs/dbraw/zinc/14/72/43/135147243.db2.gz ZTYFYYINIVFLFQ-ONGXEEELSA-N 0 0 217.272 1.447 10 30 BDEERN N#CCCn1cnc2c(Cl)cccc2c1=O ZINC000260169193 135147345 /nfs/dbraw/zinc/14/73/45/135147345.db2.gz GRZLBSQOIKWRDE-UHFFFAOYSA-N 0 0 233.658 1.964 10 30 BDEERN Cn1ccc(CN[C@H]2CCC[C@H]2C#N)c1 ZINC000085604280 135486989 /nfs/dbraw/zinc/48/69/89/135486989.db2.gz VVQKZVPDZCYODC-RYUDHWBXSA-N 0 0 203.289 1.807 10 30 BDEERN CC1(S(=O)(=O)N[C@H]2CCC[C@@H]2C#N)CC1 ZINC000335591504 136103682 /nfs/dbraw/zinc/10/36/82/136103682.db2.gz WDWNYDOFFMRIIW-BDAKNGLRSA-N 0 0 228.317 1.151 10 30 BDEERN Cc1c[nH]cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c1=O ZINC000408167654 397968251 /nfs/dbraw/zinc/96/82/51/397968251.db2.gz FJHHKFZLQWAYLT-MWLCHTKSSA-N 0 0 245.282 1.105 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CCC(F)(F)C1 ZINC000307176031 398004926 /nfs/dbraw/zinc/00/49/26/398004926.db2.gz GTNDTWUBECVOKX-PHDIDXHHSA-N 0 0 209.261 1.609 10 30 BDEERN C#C[C@H](C)Oc1ncnc(F)c1Br ZINC000575597881 398015492 /nfs/dbraw/zinc/01/54/92/398015492.db2.gz GHYGMOVTAHYHBC-YFKPBYRVSA-N 0 0 245.051 1.779 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1Oc2ccccc2[C@H]1C ZINC000117778056 398034824 /nfs/dbraw/zinc/03/48/24/398034824.db2.gz ZMEBWMDYPDCLGZ-BREBYQMCSA-N 0 0 244.294 1.969 10 30 BDEERN C#C[C@@H](O)c1ccc(F)cc1NC(C)=O ZINC000584646656 398086314 /nfs/dbraw/zinc/08/63/14/398086314.db2.gz UNIDZUUJFLCVLL-LLVKDONJSA-N 0 0 207.204 1.451 10 30 BDEERN Cc1nn(C)c(C)c1CN[C@H]1CCC[C@@H]1C#N ZINC000061891643 398108218 /nfs/dbraw/zinc/10/82/18/398108218.db2.gz GHDNVGZMVZDVPO-YPMHNXCESA-N 0 0 232.331 1.819 10 30 BDEERN CC(C)n1cnc(C(=O)/C=C/N(C)C)c1 ZINC000221529513 398120222 /nfs/dbraw/zinc/12/02/22/398120222.db2.gz OASQLQPBDPDEOH-AATRIKPKSA-N 0 0 207.277 1.722 10 30 BDEERN CC(C)NC(=O)Nc1ccc(N)cc1C#N ZINC000036744179 167077579 /nfs/dbraw/zinc/07/75/79/167077579.db2.gz JZFYLFZXXAXLLG-UHFFFAOYSA-N 0 0 218.260 1.670 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CCS[C@H](C)C1 ZINC000300947190 487558905 /nfs/dbraw/zinc/55/89/05/487558905.db2.gz FNPUMIZSSIRKAG-HTQZYQBOSA-N 0 0 201.291 1.063 10 30 BDEERN C#CCNC(=O)CSc1ccc(N)cc1F ZINC000037194603 166173144 /nfs/dbraw/zinc/17/31/44/166173144.db2.gz UHJSQZNXFVVJMB-UHFFFAOYSA-N 0 0 238.287 1.249 10 30 BDEERN C#CC[NH2+][C@@]1(C(=O)[O-])CCc2ccccc2C1 ZINC000041731356 166191174 /nfs/dbraw/zinc/19/11/74/166191174.db2.gz XRFGZSWELUBCLD-AWEZNQCLSA-N 0 0 229.279 1.222 10 30 BDEERN C#C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000098091062 166213750 /nfs/dbraw/zinc/21/37/50/166213750.db2.gz JBOKXNRQCWCOJH-SECBINFHSA-N 0 0 211.261 1.256 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H]([NH3+])CC)c1 ZINC000036871451 166223161 /nfs/dbraw/zinc/22/31/61/166223161.db2.gz NJSWRGMGGJRNTR-LLVKDONJSA-N 0 0 202.257 1.344 10 30 BDEERN C=CCN(C)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000153699530 166316875 /nfs/dbraw/zinc/31/68/75/166316875.db2.gz KFMZRZVHWXTCGY-ZJUUUORDSA-N 0 0 212.293 1.381 10 30 BDEERN C=CCN1c2ccc(C)cc2[C@@H](N)C1=O ZINC000039941558 166350500 /nfs/dbraw/zinc/35/05/00/166350500.db2.gz SPXSVURFNVWAKS-LLVKDONJSA-N 0 0 202.257 1.527 10 30 BDEERN C=CCNCC(=O)c1ccc2c(c1)OCCCO2 ZINC000049835169 166399279 /nfs/dbraw/zinc/39/92/79/166399279.db2.gz WFXMCKBYSJOCRK-UHFFFAOYSA-N 0 0 247.294 1.806 10 30 BDEERN CC(C)N[C@](C)(C#N)CCCn1cnc(C#N)n1 ZINC000061842716 167141724 /nfs/dbraw/zinc/14/17/24/167141724.db2.gz AUOHEGGIWGBJBW-LBPRGKRZSA-N 0 0 246.318 1.210 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N1CCCC[C@@H]1CO ZINC000044824153 167340597 /nfs/dbraw/zinc/34/05/97/167340597.db2.gz UQRLSHKVOSVDKF-GHMZBOCLSA-N 0 0 224.304 1.156 10 30 BDEERN CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1 ZINC000584658818 411171637 /nfs/dbraw/zinc/17/16/37/411171637.db2.gz KYUAAKRFFQLDOS-UHFFFAOYSA-N 0 0 223.272 1.680 10 30 BDEERN CCN(CC)c1nc(C#N)c(C#N)nc1C ZINC000075625376 169805641 /nfs/dbraw/zinc/80/56/41/169805641.db2.gz NOIZCTXTIBYZBP-UHFFFAOYSA-N 0 0 215.260 1.375 10 30 BDEERN CC1(C)[C@H](Nc2nccc(C#N)n2)[C@@H]2CCO[C@@H]21 ZINC000297171358 168014615 /nfs/dbraw/zinc/01/46/15/168014615.db2.gz PLPWEKBHUQPVCS-AXFHLTTASA-N 0 0 244.298 1.574 10 30 BDEERN CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O ZINC000039212389 168080588 /nfs/dbraw/zinc/08/05/88/168080588.db2.gz DONUCMWXGCHUCJ-UHFFFAOYSA-N 0 0 218.208 1.813 10 30 BDEERN CC1=CC(=O)C(Br)=C(C)C1=O ZINC000105338302 168090962 /nfs/dbraw/zinc/09/09/62/168090962.db2.gz MITIGYREXOUULB-UHFFFAOYSA-N 0 0 215.046 1.753 10 30 BDEERN CCC(C#N)(CC)NS(=O)(=O)C(C)(C)C ZINC000104353959 168260220 /nfs/dbraw/zinc/26/02/20/168260220.db2.gz ZKCAGBKGGHLSDU-UHFFFAOYSA-N 0 0 232.349 1.787 10 30 BDEERN CCN(C[C@@H](C)C#N)c1ncnc(Cl)c1N ZINC000062363749 169879322 /nfs/dbraw/zinc/87/93/22/169879322.db2.gz ZQHZIONGGVSXPL-ZETCQYMHSA-N 0 0 239.710 1.698 10 30 BDEERN CCN(C[C@H](C)C(=O)OC)c1ccc(C#N)cn1 ZINC000301661692 169890018 /nfs/dbraw/zinc/89/00/18/169890018.db2.gz MTYBQNXICQCRBA-JTQLQIEISA-N 0 0 247.298 1.589 10 30 BDEERN CCNC(=O)[C@@H](C)N(CCC#N)CC(C)C ZINC000049800855 170086032 /nfs/dbraw/zinc/08/60/32/170086032.db2.gz ZNELRYLQTILHLI-LLVKDONJSA-N 0 0 225.336 1.383 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1cccc(C#N)c1 ZINC000020309151 170089305 /nfs/dbraw/zinc/08/93/05/170089305.db2.gz KNABKHSPDBKDKE-SECBINFHSA-N 0 0 217.272 1.495 10 30 BDEERN CCNC(=O)c1cc(N(C)C[C@H](C)C#N)ccn1 ZINC000042461186 170100028 /nfs/dbraw/zinc/10/00/28/170100028.db2.gz ZFCWKZXCIUYSNP-SNVBAGLBSA-N 0 0 246.314 1.427 10 30 BDEERN CCNC(=O)c1ccc(OC)c(C#CCCO)c1 ZINC000038074304 170102990 /nfs/dbraw/zinc/10/29/90/170102990.db2.gz NCFBDEIFFXHBKR-UHFFFAOYSA-N 0 0 247.294 1.179 10 30 BDEERN CCN[C@@H](C#N)c1ccc(OC)c(OC)c1 ZINC000020175451 170137836 /nfs/dbraw/zinc/13/78/36/170137836.db2.gz YLCMLBNVYLKYJQ-JTQLQIEISA-N 0 0 220.272 1.878 10 30 BDEERN CCN[C@@H](C#N)CCOc1ccccc1OC ZINC000062446698 170138098 /nfs/dbraw/zinc/13/80/98/170138098.db2.gz PXMWTYVAZGPXCB-LLVKDONJSA-N 0 0 234.299 1.966 10 30 BDEERN CCN[C@@]1(C#N)CCOc2ccccc21 ZINC000020378898 170155532 /nfs/dbraw/zinc/15/55/32/170155532.db2.gz STZNDTSDCUVISK-GFCCVEGCSA-N 0 0 202.257 1.797 10 30 BDEERN CCNc1ccc(CN(CC#N)CC#N)cn1 ZINC000050792975 170173418 /nfs/dbraw/zinc/17/34/18/170173418.db2.gz RWUDCFQEEJATAE-UHFFFAOYSA-N 0 0 229.287 1.363 10 30 BDEERN CCOC(=O)C#Cc1cccc(CC)n1 ZINC000039100863 170183623 /nfs/dbraw/zinc/18/36/23/170183623.db2.gz GJHIBKYLRMJJED-UHFFFAOYSA-N 0 0 203.241 1.559 10 30 BDEERN CCOC(=O)CC[C@@H](O)c1ccc(C#N)cc1 ZINC000055372917 170211535 /nfs/dbraw/zinc/21/15/35/170211535.db2.gz TUJICZFAIAXRQO-GFCCVEGCSA-N 0 0 233.267 1.935 10 30 BDEERN CCOC(=O)CC[C@H](O)c1cccc(C#N)c1 ZINC000055372552 170211857 /nfs/dbraw/zinc/21/18/57/170211857.db2.gz RZOGTHIWEFKBCV-LBPRGKRZSA-N 0 0 233.267 1.935 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(OC)c1 ZINC000095936077 170235497 /nfs/dbraw/zinc/23/54/97/170235497.db2.gz JZDQGUMBHPMRHM-UHFFFAOYSA-N 0 0 219.240 1.672 10 30 BDEERN CCOC(=O)[C@@H]1CCCN1c1cccc(C#N)n1 ZINC000081598629 170257719 /nfs/dbraw/zinc/25/77/19/170257719.db2.gz RAKQKVXBPSCAJG-NSHDSACASA-N 0 0 245.282 1.485 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1cccc([N+](=O)[O-])c1 ZINC000074468370 170263567 /nfs/dbraw/zinc/26/35/67/170263567.db2.gz FCWZULBTRPVZAV-JTQLQIEISA-N 0 0 248.238 1.840 10 30 BDEERN CCOC(=O)c1ccccc1/N=C\NO ZINC000095924169 170299483 /nfs/dbraw/zinc/29/94/83/170299483.db2.gz VVOMVPOKWXSHIZ-UHFFFAOYSA-N 0 0 208.217 1.502 10 30 BDEERN CCOC(=O)c1n[nH]c(-c2cccc(C#N)c2)n1 ZINC000098095413 170305526 /nfs/dbraw/zinc/30/55/26/170305526.db2.gz QFHMMMKLPOPXAK-UHFFFAOYSA-N 0 0 242.238 1.520 10 30 BDEERN CCOC1=CC(=O)c2ccc(C)nc2C1=O ZINC000038997439 170320999 /nfs/dbraw/zinc/32/09/99/170320999.db2.gz COPRXDCKULYOGZ-UHFFFAOYSA-N 0 0 217.224 1.689 10 30 BDEERN CCOc1ccccc1[C@@H](C#N)NCCCO ZINC000020174747 170597569 /nfs/dbraw/zinc/59/75/69/170597569.db2.gz FQHMRQZKJXNUSJ-GFCCVEGCSA-N 0 0 234.299 1.622 10 30 BDEERN CCS(=O)(=O)Nc1ccc(OCC#N)cc1 ZINC000036667920 170620460 /nfs/dbraw/zinc/62/04/60/170620460.db2.gz PAHRMLXVXPXGDX-UHFFFAOYSA-N 0 0 240.284 1.351 10 30 BDEERN CC[C@@H](C#N)C(=O)N[C@H]1CCC[C@@H]1OC ZINC000050374288 170659247 /nfs/dbraw/zinc/65/92/47/170659247.db2.gz LEGKYYBZTRANAY-GUBZILKMSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@@H](C)CN(C)c1nccnc1/C(N)=N/O ZINC000054381248 170699658 /nfs/dbraw/zinc/69/96/58/170699658.db2.gz WZSMNMDAYWRILB-MRVPVSSYSA-N 0 0 237.307 1.053 10 30 BDEERN CC[C@@](C)(C#N)N1C(=O)CC(C)(C)CC1=O ZINC000061824718 171161971 /nfs/dbraw/zinc/16/19/71/171161971.db2.gz MMUUZVQTNFRLMX-LBPRGKRZSA-N 0 0 222.288 1.854 10 30 BDEERN CC[C@H](C(=O)NCC/C(N)=N/O)c1ccccc1 ZINC000054154758 171226948 /nfs/dbraw/zinc/22/69/48/171226948.db2.gz LMPBVKPVHNOEFE-NSHDSACASA-N 0 0 249.314 1.433 10 30 BDEERN CC[C@H](C)C#Cc1c(C)nc(N)nc1N ZINC000032063779 171246656 /nfs/dbraw/zinc/24/66/56/171246656.db2.gz GWMLZOFIBUQEOH-ZETCQYMHSA-N 0 0 204.277 1.347 10 30 BDEERN CC[C@H](C)C(=O)NCc1ccc(C#CC[NH3+])cc1 ZINC000049586310 171252286 /nfs/dbraw/zinc/25/22/86/171252286.db2.gz HUFFMJBTJXZLMZ-LBPRGKRZSA-N 0 0 244.338 1.659 10 30 BDEERN CC[C@H](C)CNC(=O)C1(C#N)CCOCC1 ZINC000054473629 171283425 /nfs/dbraw/zinc/28/34/25/171283425.db2.gz YNOBTJFGRDFOIN-JTQLQIEISA-N 0 0 224.304 1.469 10 30 BDEERN CC[C@H](C)NC(=O)[C@H](C)N(CCC#N)C1CC1 ZINC000042549036 171333610 /nfs/dbraw/zinc/33/36/10/171333610.db2.gz YTWUZUPEZTVFPP-QWRGUYRKSA-N 0 0 237.347 1.668 10 30 BDEERN CC[C@H](C)[C@@H](Nc1cccc(C#N)n1)C(N)=O ZINC000301864301 171374840 /nfs/dbraw/zinc/37/48/40/171374840.db2.gz USVOZKBGCSBROM-GZMMTYOYSA-N 0 0 232.287 1.265 10 30 BDEERN CCc1sc(C(=O)OC)c(N)c1C#N ZINC000075619458 172129153 /nfs/dbraw/zinc/12/91/53/172129153.db2.gz HUMPKUBDOJLGCJ-UHFFFAOYSA-N 0 0 210.258 1.551 10 30 BDEERN CN(C)/C=N/C(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000004323251 172351542 /nfs/dbraw/zinc/35/15/42/172351542.db2.gz LUMZURMIPNGOKG-BEIRKEJSSA-N 0 0 223.345 1.415 10 30 BDEERN CN(C)C(=O)CCNc1ccc(CC#N)cc1 ZINC000051601274 172361845 /nfs/dbraw/zinc/36/18/45/172361845.db2.gz FELKVBNWOGIACS-UHFFFAOYSA-N 0 0 231.299 1.643 10 30 BDEERN CN(C)C(=O)[C@@H](C#N)Cc1ccccc1 ZINC000044812250 172383697 /nfs/dbraw/zinc/38/36/97/172383697.db2.gz BUKXJLLORBNAFE-LLVKDONJSA-N 0 0 202.257 1.457 10 30 BDEERN CN(CC1CCCC1)C(=O)C(C)(C)/C(N)=N/O ZINC000104363744 172656364 /nfs/dbraw/zinc/65/63/64/172656364.db2.gz FFFNZMDUYRERCD-UHFFFAOYSA-N 0 0 241.335 1.408 10 30 BDEERN CN(CC1CCC1)c1ncc(N)cc1C#N ZINC000061455755 172656480 /nfs/dbraw/zinc/65/64/80/172656480.db2.gz BBYDDBAMNFQJHH-UHFFFAOYSA-N 0 0 216.288 1.772 10 30 BDEERN CNC(=S)N=NCc1ccc(C)cc1 ZINC000018008410 172957293 /nfs/dbraw/zinc/95/72/93/172957293.db2.gz VVTNNXFFTNXYBC-KPKJPENVSA-N 0 0 207.302 1.834 10 30 BDEERN CN1CCCN(c2ccc(C#N)cc2F)CC1=O ZINC000228026667 173017483 /nfs/dbraw/zinc/01/74/83/173017483.db2.gz KLWHTXBCXGKJEH-UHFFFAOYSA-N 0 0 247.273 1.366 10 30 BDEERN CN1CC[C@](C#N)(Nc2ccc(F)cc2)C1 ZINC000061990869 173162223 /nfs/dbraw/zinc/16/22/23/173162223.db2.gz YEAHLURRDHTSQT-GFCCVEGCSA-N 0 0 219.263 1.835 10 30 BDEERN CNC(=O)[C@H]1CCCN1c1ccccc1C#N ZINC000042396640 173307833 /nfs/dbraw/zinc/30/78/33/173307833.db2.gz LAUGQIVAAYLHEV-GFCCVEGCSA-N 0 0 229.283 1.273 10 30 BDEERN CNCc1noc(-c2ccc(C#N)cc2)n1 ZINC000051848589 173398835 /nfs/dbraw/zinc/39/88/35/173398835.db2.gz OQCZYALIILSHDZ-UHFFFAOYSA-N 0 0 214.228 1.328 10 30 BDEERN CN[C@H](C#N)COc1cccc(N(C)C)c1 ZINC000019666324 173441286 /nfs/dbraw/zinc/44/12/86/173441286.db2.gz HGLHCVATQXMNRH-SNVBAGLBSA-N 0 0 219.288 1.243 10 30 BDEERN CN[C@H](C#N)COc1cccc2cccnc21 ZINC000019666378 173441548 /nfs/dbraw/zinc/44/15/48/173441548.db2.gz GLSCGIZSMCCGPM-LLVKDONJSA-N 0 0 227.267 1.725 10 30 BDEERN CN[C@H](C#N)c1ccc2c(c1)OCCCO2 ZINC000037675203 173442169 /nfs/dbraw/zinc/44/21/69/173442169.db2.gz WJGFLSGLJSTFPR-SNVBAGLBSA-N 0 0 218.256 1.632 10 30 BDEERN COC(=O)/C(=C/c1ccc(C#N)cc1)NC(C)=O ZINC000071791657 173493490 /nfs/dbraw/zinc/49/34/90/173493490.db2.gz XGWADRKREUTTSV-GHXNOFRVSA-N 0 0 244.250 1.208 10 30 BDEERN COC(=O)C[C@H](C#N)c1ccc(F)cc1 ZINC000057494373 173629806 /nfs/dbraw/zinc/62/98/06/173629806.db2.gz YPRXHAXGVZMGRX-SECBINFHSA-N 0 0 207.204 1.996 10 30 BDEERN COc1cc(O)c2c(c1)C(=O)C(OC)=CC2=O ZINC000001568139 174012602 /nfs/dbraw/zinc/01/26/02/174012602.db2.gz XYMQOSYDJCMRBW-UHFFFAOYSA-N 0 0 234.207 1.310 10 30 BDEERN COCC(=O)Nc1cccc(/C(C)=N/O)c1 ZINC000019425690 174060275 /nfs/dbraw/zinc/06/02/75/174060275.db2.gz FIIFZHUAYZKFEX-MDWZMJQESA-N 0 0 222.244 1.470 10 30 BDEERN COCC/N=C1/c2ccccc2NC1=O ZINC000003011134 174084058 /nfs/dbraw/zinc/08/40/58/174084058.db2.gz ORQVPCATMLXOAN-UHFFFAOYSA-N 0 0 204.229 1.074 10 30 BDEERN COCCCOc1cccc(C#CCCO)c1 ZINC000037754242 174256653 /nfs/dbraw/zinc/25/66/53/174256653.db2.gz ACWKKFJKDMESQV-UHFFFAOYSA-N 0 0 234.295 1.836 10 30 BDEERN COCCN(CCC#N)Cc1cc(N)ccc1O ZINC000071221759 174289420 /nfs/dbraw/zinc/28/94/20/174289420.db2.gz FYFYAQYHOGTVJH-UHFFFAOYSA-N 0 0 249.314 1.336 10 30 BDEERN COCCN(c1ccnc(C#N)c1)[C@H](C)COC ZINC000061815131 174302441 /nfs/dbraw/zinc/30/24/41/174302441.db2.gz GWDGXZCUABZXCI-LLVKDONJSA-N 0 0 249.314 1.441 10 30 BDEERN COCCN(c1ccc(N)cc1C#N)C1CC1 ZINC000042517467 174303051 /nfs/dbraw/zinc/30/30/51/174303051.db2.gz UTOPOQHHIHFLDE-UHFFFAOYSA-N 0 0 231.299 1.756 10 30 BDEERN COCCN[C@@H](C#N)c1ccc2c(c1)CCN2C ZINC000053256107 174336579 /nfs/dbraw/zinc/33/65/79/174336579.db2.gz MUNCLQKLOXHKBT-ZDUSSCGKSA-N 0 0 245.326 1.480 10 30 BDEERN COCCOCc1cccc(C#CCCO)c1 ZINC000049620917 174364687 /nfs/dbraw/zinc/36/46/87/174364687.db2.gz XTMKMEDAJQJUGX-UHFFFAOYSA-N 0 0 234.295 1.584 10 30 BDEERN COCCO[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000019847380 174366388 /nfs/dbraw/zinc/36/63/88/174366388.db2.gz ZNKXFNGUFBRNKC-SNVBAGLBSA-N 0 0 248.282 1.548 10 30 BDEERN CO[C@@H]1C[C@@H](CO)N(c2ccc(C#N)cc2)C1 ZINC000284627032 174773225 /nfs/dbraw/zinc/77/32/25/174773225.db2.gz UKBSFOIDDAOISU-QWHCGFSZSA-N 0 0 232.283 1.144 10 30 BDEERN CO[C@H]1CCC[C@@H]1Nc1nccnc1C#N ZINC000054378280 174882114 /nfs/dbraw/zinc/88/21/14/174882114.db2.gz YUVYLZGCWIPXGZ-WPRPVWTQSA-N 0 0 218.260 1.328 10 30 BDEERN COc1cc(F)c(/C(N)=N/O)cc1F ZINC000083256590 174991138 /nfs/dbraw/zinc/99/11/38/174991138.db2.gz SKJXMUVPJUJSID-UHFFFAOYSA-N 0 0 202.160 1.068 10 30 BDEERN COc1cc(OC)cc(OCC[C@H](N)C#N)c1 ZINC000019666741 175010242 /nfs/dbraw/zinc/01/02/42/175010242.db2.gz XCYQGYVYDCXGCM-VIFPVBQESA-N 0 0 236.271 1.324 10 30 BDEERN COc1cc([C@@H](C#N)NC2CC2)ccc1O ZINC000036924890 175012892 /nfs/dbraw/zinc/01/28/92/175012892.db2.gz ARKFSVVIHYGUHC-SNVBAGLBSA-N 0 0 218.256 1.717 10 30 BDEERN COc1ccc(OC)c(N2C[C@H](C#N)CC2=O)c1 ZINC000011894356 175166402 /nfs/dbraw/zinc/16/64/02/175166402.db2.gz IQXFASHQMIIPDV-VIFPVBQESA-N 0 0 246.266 1.580 10 30 BDEERN COc1ccc(S(=O)(=O)C[C@@H](C)C#N)cc1 ZINC000020223331 175173979 /nfs/dbraw/zinc/17/39/79/175173979.db2.gz JLJCIZDOHSWHFQ-VIFPVBQESA-N 0 0 239.296 1.629 10 30 BDEERN COc1cccc([C@H](C#N)NCCCO)c1 ZINC000020173251 175291863 /nfs/dbraw/zinc/29/18/63/175291863.db2.gz YWPAXZXTAVYKGH-LBPRGKRZSA-N 0 0 220.272 1.232 10 30 BDEERN COc1cccc2c1occ(C#N)c2=O ZINC000039646441 175298398 /nfs/dbraw/zinc/29/83/98/175298398.db2.gz RWYNFTSXZRBELM-UHFFFAOYSA-N 0 0 201.181 1.673 10 30 BDEERN CSc1nn([C@@H]2CCC[C@@H]2O)c(N)c1C#N ZINC000054599583 175590862 /nfs/dbraw/zinc/59/08/62/175590862.db2.gz PAYIBIQIYQJMCH-SFYZADRCSA-N 0 0 238.316 1.145 10 30 BDEERN C[C@@H](CC#N)N(C)c1cc([N+](=O)[O-])ccn1 ZINC000063095900 175638078 /nfs/dbraw/zinc/63/80/78/175638078.db2.gz CSSNFXCJKKIYDJ-QMMMGPOBSA-N 0 0 220.232 1.728 10 30 BDEERN C[C@@H](CN(C)C(=O)Cc1ccccc1)/C(N)=N/O ZINC000042458691 175695639 /nfs/dbraw/zinc/69/56/39/175695639.db2.gz XJTFMDLRXGVUEU-JTQLQIEISA-N 0 0 249.314 1.070 10 30 BDEERN C[C@@H]1CCCN1CC(=O)Nc1ccccc1C#N ZINC000037910735 176109050 /nfs/dbraw/zinc/10/90/50/176109050.db2.gz LJUFOWXUFICINI-LLVKDONJSA-N 0 0 243.310 1.981 10 30 BDEERN C[C@@H]1CCC[C@H](N(C)S(=O)(=O)CC#N)C1 ZINC000044509876 176140757 /nfs/dbraw/zinc/14/07/57/176140757.db2.gz AFYSKVIZIQFLEE-ZJUUUORDSA-N 0 0 230.333 1.350 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@H](N2CCNC(=O)CC2)C1 ZINC000062100463 176194940 /nfs/dbraw/zinc/19/49/40/176194940.db2.gz BSZWSCSFIJOVGZ-GRYCIOLGSA-N 0 0 235.331 1.137 10 30 BDEERN C[C@@H]1CC[C@@H](C#N)[C@H](N2CCN(C)CC2)C1 ZINC000037145729 176194996 /nfs/dbraw/zinc/19/49/96/176194996.db2.gz FXXFMFFJHFYVMU-FRRDWIJNSA-N 0 0 221.348 1.562 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](n2cnc(C#N)n2)C1 ZINC000061842186 176219346 /nfs/dbraw/zinc/21/93/46/176219346.db2.gz QFKGVJWYKJRCPL-OPRDCNLKSA-N 0 0 215.260 1.651 10 30 BDEERN C[C@@H]1NC(=O)CC[C@H]1Nc1ccc(F)cc1C#N ZINC000281761525 176456046 /nfs/dbraw/zinc/45/60/46/176456046.db2.gz YUEAUCHYGPWKQN-GZMMTYOYSA-N 0 0 247.273 1.776 10 30 BDEERN C[C@H](C#N)Nc1ccc2c(c1)OCCO2 ZINC000043514368 176555224 /nfs/dbraw/zinc/55/52/24/176555224.db2.gz YWRVBCAAZXZMLE-MRVPVSSYSA-N 0 0 204.229 1.782 10 30 BDEERN C[C@H](C#N)Oc1ccc2c(c1)CCC(=O)N2 ZINC000043522513 176555462 /nfs/dbraw/zinc/55/54/62/176555462.db2.gz FEOSJWGUTUHDJS-MRVPVSSYSA-N 0 0 216.240 1.862 10 30 BDEERN C[C@H](CNc1ncccc1C#N)[S@@](C)=O ZINC000125452770 176688319 /nfs/dbraw/zinc/68/83/19/176688319.db2.gz XYKHICZKMMPALP-GLEZIHRCSA-N 0 0 223.301 1.132 10 30 BDEERN C[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000103378759 177062324 /nfs/dbraw/zinc/06/23/24/177062324.db2.gz CGLRMFVLBQKROH-QMMMGPOBSA-N 0 0 214.224 1.458 10 30 BDEERN C[C@H]1CC(C)(C)C[C@](C#N)(NCCO)C1 ZINC000053707909 177063956 /nfs/dbraw/zinc/06/39/56/177063956.db2.gz FDBUGTNOBJXZCV-CMPLNLGQSA-N 0 0 210.321 1.677 10 30 BDEERN C[C@H]1COCCN1Cc1cccc(C#CCO)c1 ZINC000049618278 177291883 /nfs/dbraw/zinc/29/18/83/177291883.db2.gz OIKHYTWURKEBLK-ZDUSSCGKSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@](N)(C#N)CCn1cc(Br)cn1 ZINC000045207048 177442580 /nfs/dbraw/zinc/44/25/80/177442580.db2.gz UFKVNULKUSHWEE-MRVPVSSYSA-N 0 0 243.108 1.277 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)NCC2(CC#N)CC2)O1 ZINC000404246525 533683987 /nfs/dbraw/zinc/68/39/87/533683987.db2.gz GZSJFLSUOBQCSA-UWVGGRQHSA-N 0 0 222.288 1.364 10 30 BDEERN C[C@H]1CC[C@@H](O)CN1C(=O)c1cccc(C#N)c1 ZINC000399263988 267221818 /nfs/dbraw/zinc/22/18/18/267221818.db2.gz UWQQMBOCBQPUKW-GXFFZTMASA-N 0 0 244.294 1.544 10 30 BDEERN N#Cc1ccc(OC2CC2)c([N+](=O)[O-])n1 ZINC000095736084 322971892 /nfs/dbraw/zinc/97/18/92/322971892.db2.gz CICGRUJJKUMVRV-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C[C@@H]1CCCCO1 ZINC000228296051 323082189 /nfs/dbraw/zinc/08/21/89/323082189.db2.gz IIYRNZFBFXQHBG-SRVKXCTJSA-N 0 0 236.315 1.754 10 30 BDEERN C[C@H]1[C@H](C2CN(C(=O)OC(C)(C)C)C2)[C@H]1C=O ZINC000536955081 323964274 /nfs/dbraw/zinc/96/42/74/323964274.db2.gz ORWNVRSMSNRFKI-DVVUODLYSA-N 0 0 239.315 1.934 10 30 BDEERN C=C(c1cccc(C#N)c1)S(C)(=O)=O ZINC000536957952 323969633 /nfs/dbraw/zinc/96/96/33/323969633.db2.gz GNHQJVNWGPOKAT-UHFFFAOYSA-N 0 0 207.254 1.574 10 30 BDEERN C#CCN(C(=O)[C@@H]1CC[C@@H](C)O1)C1CCCC1 ZINC000124765029 324624138 /nfs/dbraw/zinc/62/41/38/324624138.db2.gz RNURYESUHHTASE-YPMHNXCESA-N 0 0 235.327 1.958 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1cccc(C#N)c1 ZINC000130608680 325071688 /nfs/dbraw/zinc/07/16/88/325071688.db2.gz WSPJNTIADFLCIE-QWRGUYRKSA-N 0 0 244.294 1.808 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1cc(C#N)ccn1 ZINC000134559093 325365134 /nfs/dbraw/zinc/36/51/34/325365134.db2.gz LWRXYFMSWWTYDB-SCZZXKLOSA-N 0 0 203.245 1.543 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000250684526 325668032 /nfs/dbraw/zinc/66/80/32/325668032.db2.gz ZZDQQKRPGUAHTA-PREPNJAASA-N 0 0 218.300 1.841 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@H]1[C@@H](C)[C@@H](C)O[C@H]1C ZINC000252683566 325690097 /nfs/dbraw/zinc/69/00/97/325690097.db2.gz OMIJBKIMMVRRHE-OSUNSFLBSA-N 0 0 238.331 1.710 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1[C@@H](C)[C@@H](C)O[C@H]1C ZINC000252683571 325690204 /nfs/dbraw/zinc/69/02/04/325690204.db2.gz OQHVUYXBVJPKCK-KGDYZURWSA-N 0 0 210.277 1.074 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccccn1 ZINC000061889219 488065752 /nfs/dbraw/zinc/06/57/52/488065752.db2.gz PWISWOCQMOFPBQ-NXEZZACHSA-N 0 0 215.256 1.504 10 30 BDEERN N#Cc1ccnc(N2CCn3ccnc3C2)c1 ZINC000062255459 488067741 /nfs/dbraw/zinc/06/77/41/488067741.db2.gz IHAPZUBCQJMABQ-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN C=C(C)C[N@@H+](CC)Cc1oncc1C(=O)[O-] ZINC000382478600 487543860 /nfs/dbraw/zinc/54/38/60/487543860.db2.gz LQXMZQJWRKTTDA-UHFFFAOYSA-N 0 0 224.260 1.771 10 30 BDEERN C#CCCCC(=O)CP(=O)(OC)OC ZINC000222336045 490247304 /nfs/dbraw/zinc/24/73/04/490247304.db2.gz KWAUYSDKPIBUJN-UHFFFAOYSA-N 0 0 218.189 1.845 10 30 BDEERN N#Cc1c(N)nc2n1C[C@@H](C(F)(F)F)CC2 ZINC000725259108 582798449 /nfs/dbraw/zinc/79/84/49/582798449.db2.gz YKYITEMTYOQKMG-YFKPBYRVSA-N 0 0 230.193 1.462 10 30 BDEERN CC(=O)Nc1cccc2c1CCN([C@@H](C)C#N)C2 ZINC000181567118 534763317 /nfs/dbraw/zinc/76/33/17/534763317.db2.gz DJHRESQNXJYTAO-JTQLQIEISA-N 0 0 243.310 1.915 10 30 BDEERN C=CCN1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105893684 534849554 /nfs/dbraw/zinc/84/95/54/534849554.db2.gz LKHNFPUKGCKITN-ZDUSSCGKSA-N 0 0 235.331 1.387 10 30 BDEERN C=CCNC(=O)N1CC[C@@H](Oc2ccccn2)C1 ZINC000238956711 534860815 /nfs/dbraw/zinc/86/08/15/534860815.db2.gz YASRNEQKQFZHPD-LLVKDONJSA-N 0 0 247.298 1.430 10 30 BDEERN C=CCNc1ncnc(N2CCCCC2)c1N ZINC000040708828 534865975 /nfs/dbraw/zinc/86/59/75/534865975.db2.gz UPZGWKFUBQVORA-UHFFFAOYSA-N 0 0 233.319 1.647 10 30 BDEERN N#CCCN1CCc2cccc(C(N)=O)c21 ZINC000229020826 526461087 /nfs/dbraw/zinc/46/10/87/526461087.db2.gz NVYBMZOLISORJM-UHFFFAOYSA-N 0 0 215.256 1.062 10 30 BDEERN N#C[C@H](Cc1c(F)cccc1F)C(N)=O ZINC000238855138 526508848 /nfs/dbraw/zinc/50/88/48/526508848.db2.gz QOSFKTFMRCQUBT-LURJTMIESA-N 0 0 210.183 1.132 10 30 BDEERN ON=Cc1ccc(Br)nc1 ZINC000255004000 527643584 /nfs/dbraw/zinc/64/35/84/527643584.db2.gz IVSAHTRJJZZEPR-UHFFFAOYSA-N 0 0 201.023 1.652 10 30 BDEERN CCOC(=O)c1cn2ccc(OC)c(C#N)c2n1 ZINC000504704923 528283868 /nfs/dbraw/zinc/28/38/68/528283868.db2.gz GKTYXALTBMMFLY-UHFFFAOYSA-N 0 0 245.238 1.391 10 30 BDEERN CC(C)(C#N)CCCCSC[C@@H](O)CO ZINC000232523564 534980595 /nfs/dbraw/zinc/98/05/95/534980595.db2.gz KFCDORRFQLHLSC-JTQLQIEISA-N 0 0 231.361 1.793 10 30 BDEERN COc1ccccc1OCCN(C)[C@H](C)C#N ZINC000088401878 537094326 /nfs/dbraw/zinc/09/43/26/537094326.db2.gz VLVQYROJGZMADX-LLVKDONJSA-N 0 0 234.299 1.918 10 30 BDEERN Cc1cc(=O)n(CC(C)(C)C#N)cc1N ZINC000405132528 537905230 /nfs/dbraw/zinc/90/52/30/537905230.db2.gz NQMBGZNGEKCVOT-UHFFFAOYSA-N 0 0 205.261 1.289 10 30 BDEERN CC(C)(C)OC(=O)NC1CC(S)C1 ZINC000757160113 582541939 /nfs/dbraw/zinc/54/19/39/582541939.db2.gz JVBAHLPZUJJMHO-UHFFFAOYSA-N 0 0 203.307 1.972 10 30 BDEERN CCc1c(Br)[nH]c(N)c1C#N ZINC000757170811 582550727 /nfs/dbraw/zinc/55/07/27/582550727.db2.gz KDBRGNJCWDFPGE-UHFFFAOYSA-N 0 0 214.066 1.793 10 30 BDEERN CC#CCCCC(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898874395 584162917 /nfs/dbraw/zinc/16/29/17/584162917.db2.gz AMSNZGGIRXXRDH-VIFPVBQESA-N 0 0 235.287 1.486 10 30 BDEERN CCOC[C@@H](S)CNC(=O)OC(C)(C)C ZINC000757161397 586431206 /nfs/dbraw/zinc/43/12/06/586431206.db2.gz YRBZFAZLFFUIKS-QMMMGPOBSA-N 0 0 235.349 1.846 10 30 BDEERN CC(C)(Br)COC(=O)CC#N ZINC000757214361 586440345 /nfs/dbraw/zinc/44/03/45/586440345.db2.gz WYVACUVOISYVFU-UHFFFAOYSA-N 0 0 220.066 1.617 10 30 BDEERN C#CCCCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000128182726 590918678 /nfs/dbraw/zinc/91/86/78/590918678.db2.gz NUNAQCVEHBIQKC-WDEREUQCSA-N 0 0 209.289 1.474 10 30 BDEERN CC(C)CN(CCC#N)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000129243004 591272595 /nfs/dbraw/zinc/27/25/95/591272595.db2.gz XQYPHKVENROWMM-NEPJUHHUSA-N 0 0 238.331 1.952 10 30 BDEERN CC1CC(C(=O)n2ncc(C#N)c2N)C1 ZINC000308856005 631694817 /nfs/dbraw/zinc/69/48/17/631694817.db2.gz SXDCRIPWPAYVED-UHFFFAOYSA-N 0 0 204.233 1.023 10 30 BDEERN Cc1nnccc1NC(=O)N1CCOC[C@@H]1C ZINC000330103167 634233899 /nfs/dbraw/zinc/23/38/99/634233899.db2.gz GPGDOBWJZUBHAX-QMMMGPOBSA-N 0 0 236.275 1.051 10 30 BDEERN C=C[C@H](N[C@H]1COc2ccccc21)C(=O)OC ZINC000304222937 636319896 /nfs/dbraw/zinc/31/98/96/636319896.db2.gz WMBIFIJOZOAYOM-QWRGUYRKSA-N 0 0 233.267 1.437 10 30 BDEERN C=CCOc1ccc(C(=O)N[C@H](C)[C@@H](C)O)cc1 ZINC000346529986 637163005 /nfs/dbraw/zinc/16/30/05/637163005.db2.gz UYYLMZWRNKKQQR-GHMZBOCLSA-N 0 0 249.310 1.751 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H](O)c1ccccc1 ZINC000225290953 640681294 /nfs/dbraw/zinc/68/12/94/640681294.db2.gz BCKMYNULRSLUEV-XQQFMLRXSA-N 0 0 244.294 1.528 10 30 BDEERN C#CC[C@H](C)Nc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000228976288 640908449 /nfs/dbraw/zinc/90/84/49/640908449.db2.gz NODNTWPCQPGMNO-QMMMGPOBSA-N 0 0 218.256 1.912 10 30 BDEERN C=C(Br)CNC(=O)[C@H](C)COC ZINC000171533998 640990747 /nfs/dbraw/zinc/99/07/47/640990747.db2.gz OBSMTNSRGZLXDM-ZCFIWIBFSA-N 0 0 236.109 1.294 10 30 BDEERN COC1CC(Nc2nc(C)ccc2C#N)C1 ZINC000230592861 641069323 /nfs/dbraw/zinc/06/93/23/641069323.db2.gz ZRRLHXXKUPEKGU-UHFFFAOYSA-N 0 0 217.272 1.851 10 30 BDEERN COC1CC(NC(=O)C2(C#N)CCCCC2)C1 ZINC000230628894 641073768 /nfs/dbraw/zinc/07/37/68/641073768.db2.gz HMZYKNAFAHVJCN-UHFFFAOYSA-N 0 0 236.315 1.754 10 30 BDEERN C=CCC[C@@H](OC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000159613785 641688209 /nfs/dbraw/zinc/68/82/09/641688209.db2.gz JQFKEVKIZOYEIB-GHMZBOCLSA-N 0 0 237.299 1.411 10 30 BDEERN C=C(Br)CN1CC[C@H](CO)C[C@@H]1C ZINC000306411799 642335167 /nfs/dbraw/zinc/33/51/67/642335167.db2.gz WZYMCQJEKPIQNV-UWVGGRQHSA-N 0 0 248.164 1.988 10 30 BDEERN C=CCOC(=O)C1CCC(C(=O)OC)CC1 ZINC000179703939 642740024 /nfs/dbraw/zinc/74/00/24/642740024.db2.gz MDAJTBDRZMOQIE-UHFFFAOYSA-N 0 0 226.272 1.695 10 30 BDEERN O=S1(=O)OCC(C2CCSCC2)CO1 ZINC000757193190 643364095 /nfs/dbraw/zinc/36/40/95/643364095.db2.gz SSLBPTPZMPREKC-UHFFFAOYSA-N 0 0 238.330 1.037 10 30 BDEERN Cc1nn(C2CC2)cc1COS(C)(=O)=O ZINC000757196461 643368844 /nfs/dbraw/zinc/36/88/44/643368844.db2.gz UUDZZWUWPIQZSP-UHFFFAOYSA-N 0 0 230.289 1.003 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc(Cl)c(C#N)n1 ZINC000336752881 643458404 /nfs/dbraw/zinc/45/84/04/643458404.db2.gz GQRPEWPKIDYERK-NKWVEPMBSA-N 0 0 225.679 1.210 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)N1CCC(C#N)CC1 ZINC000234124361 643496858 /nfs/dbraw/zinc/49/68/58/643496858.db2.gz YIXBHOPGUWGJLK-VXGBXAGGSA-N 0 0 236.315 1.564 10 30 BDEERN COC(=O)[C@@H](C)c1cc(F)cc(C#N)c1 ZINC000085634015 644445131 /nfs/dbraw/zinc/44/51/31/644445131.db2.gz VGIQSQCIZBHXCO-ZETCQYMHSA-N 0 0 207.204 1.974 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H](O)c1ccccc1 ZINC000300404859 645897313 /nfs/dbraw/zinc/89/73/13/645897313.db2.gz BCKMYNULRSLUEV-YNEHKIRRSA-N 0 0 244.294 1.528 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CCO[C@H]1CC)C(C)C ZINC000300950834 645899727 /nfs/dbraw/zinc/89/97/27/645899727.db2.gz PQSPQVSCWIGHSR-SRVKXCTJSA-N 0 0 223.316 1.576 10 30 BDEERN C=C(Br)CNC(=O)N(CC)CC ZINC000136274194 711695060 /nfs/dbraw/zinc/69/50/60/711695060.db2.gz VVSVCUQCCIPOSD-UHFFFAOYSA-N 0 0 235.125 1.946 10 30 BDEERN CSC1CC(Nc2nccnc2C#N)C1 ZINC000708282111 712185315 /nfs/dbraw/zinc/18/53/15/712185315.db2.gz KLOPEDZEBJPSKT-UHFFFAOYSA-N 0 0 220.301 1.654 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@@H]1CCCC1(F)F ZINC000713936138 712474192 /nfs/dbraw/zinc/47/41/92/712474192.db2.gz NZHOANHHEJNFSR-SFYZADRCSA-N 0 0 216.231 1.840 10 30 BDEERN Cc1nc(C#N)cc(N[C@@H]2CCCC[C@H]2CO)n1 ZINC000308281801 711520282 /nfs/dbraw/zinc/52/02/82/711520282.db2.gz YCNJIOMWGZZTEI-CMPLNLGQSA-N 0 0 246.314 1.620 10 30 BDEERN C=C(Br)CN1CC(=O)CC[C@@H]1C ZINC000725697018 711674232 /nfs/dbraw/zinc/67/42/32/711674232.db2.gz LKNSTUMUJUWOFJ-QMMMGPOBSA-N 0 0 232.121 1.948 10 30 BDEERN N#CCCCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700560537 711996297 /nfs/dbraw/zinc/99/62/97/711996297.db2.gz YUPNNHJSCJMVEE-ZDUSSCGKSA-N 0 0 244.294 1.548 10 30 BDEERN C#CCCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700700037 712003642 /nfs/dbraw/zinc/00/36/42/712003642.db2.gz ZYJARKYNXTZGAS-CYBMUJFWSA-N 0 0 229.279 1.267 10 30 BDEERN Cc1nc(C#N)cc(N2C[C@@H]3CCC[C@@H]32)n1 ZINC000706893829 712159698 /nfs/dbraw/zinc/15/96/98/712159698.db2.gz ZBAACIFMCFTTRC-ONGXEEELSA-N 0 0 214.272 1.645 10 30 BDEERN CSC1CC(Nc2ccnc(C#N)c2)C1 ZINC000708274070 712184742 /nfs/dbraw/zinc/18/47/42/712184742.db2.gz NPGPPQKOJSEUMB-UHFFFAOYSA-N 0 0 219.313 1.681 10 30 BDEERN Cc1conc1CN[C@H]1CCC[C@H]1C#N ZINC000708434488 712193371 /nfs/dbraw/zinc/19/33/71/712193371.db2.gz QNMFMBWWUVJPHB-UWVGGRQHSA-N 0 0 205.261 1.765 10 30 BDEERN C#CCC[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708560240 712212601 /nfs/dbraw/zinc/21/26/01/712212601.db2.gz WTTSXHDHDZRPPU-UHFFFAOYSA-N 0 0 211.211 1.783 10 30 BDEERN C#CCCCS(=O)(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000710277270 712250202 /nfs/dbraw/zinc/25/02/02/712250202.db2.gz UFRYEOQJJDECKY-QJPTWQEYSA-N 0 0 241.356 1.508 10 30 BDEERN C#CCC[C@@H](O)CNc1nccnc1CCC ZINC000717862848 712639167 /nfs/dbraw/zinc/63/91/67/712639167.db2.gz YBHFQPLRQHDLFU-LLVKDONJSA-N 0 0 233.315 1.615 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000111691340 712688347 /nfs/dbraw/zinc/68/83/47/712688347.db2.gz PRPYPHPRMBAICA-GFCCVEGCSA-N 0 0 229.283 1.759 10 30 BDEERN C[C@@H](N[C@@H](C)CC(C)(C)C#N)c1cn(C)nn1 ZINC000720610482 712858600 /nfs/dbraw/zinc/85/86/00/712858600.db2.gz GEYHMVQEIUSHDW-VHSXEESVSA-N 0 0 235.335 1.794 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CCC[C@@H](CC(=O)[O-])C1 ZINC000695712955 968958710 /nfs/dbraw/zinc/95/87/10/968958710.db2.gz YNGSGYFULGAVPB-MNOVXSKESA-N 0 0 224.304 1.865 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCCSC1)C(=O)[O-] ZINC000324528612 971129041 /nfs/dbraw/zinc/12/90/41/971129041.db2.gz YXLKIMWVKHRAIF-IUCAKERBSA-N 0 0 215.318 1.358 10 30 BDEERN C#CCCC[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC000399075689 951631601 /nfs/dbraw/zinc/63/16/01/951631601.db2.gz MQLIJHCDSLVDPU-GHMZBOCLSA-N 0 0 209.289 1.442 10 30 BDEERN C=CCOCC[N@H+]1CCCCC[C@H]1C(=O)[O-] ZINC000385860596 972019242 /nfs/dbraw/zinc/01/92/42/972019242.db2.gz WONPQEBEINSXOC-NSHDSACASA-N 0 0 227.304 1.518 10 30 BDEERN C#C[C@@H]1CCC[N@@H+]([C@H](C(=O)[O-])C2CC2)C1 ZINC000709561340 955008758 /nfs/dbraw/zinc/00/87/58/955008758.db2.gz LAXFALCBUQMCNM-KOLCDFICSA-N 0 0 207.273 1.195 10 30 BDEERN N#Cc1cncc(C[N@H+]2CCCC[C@@H]2C(=O)[O-])c1 ZINC000721587214 955189409 /nfs/dbraw/zinc/18/94/09/955189409.db2.gz VRMDFXDAXPNHPJ-GFCCVEGCSA-N 0 0 245.282 1.392 10 30 BDEERN CC#CCC[N@@H+]1CC[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000693468079 968935284 /nfs/dbraw/zinc/93/52/84/968935284.db2.gz AZLJVSRCQBUZFX-GHMZBOCLSA-N 0 0 209.289 1.442 10 30 BDEERN CC#CCC[N@@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000693468082 968935428 /nfs/dbraw/zinc/93/54/28/968935428.db2.gz AZLJVSRCQBUZFX-QWRGUYRKSA-N 0 0 209.289 1.442 10 30 BDEERN C=C(C)CC[N@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000693472065 968936374 /nfs/dbraw/zinc/93/63/74/968936374.db2.gz UOESFRNZOWNLPC-QWRGUYRKSA-N 0 0 211.305 1.995 10 30 BDEERN CC[N@H+](CCC(C)(C)C#N)[C@@H](C)C(=O)[O-] ZINC000707960060 969030825 /nfs/dbraw/zinc/03/08/25/969030825.db2.gz HGVUAUVHKPYELC-VIFPVBQESA-N 0 0 212.293 1.721 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)CC(C)(C)C1 ZINC000395327912 972789082 /nfs/dbraw/zinc/78/90/82/972789082.db2.gz QCIGQVDGXCBXBU-ZJUUUORDSA-N 0 0 227.304 1.109 10 30 BDEERN C=C[C@H]([NH2+]CCSC(C)(C)C)C(=O)[O-] ZINC000397960999 973043352 /nfs/dbraw/zinc/04/33/52/973043352.db2.gz FBUVSVXVDCKPHI-QMMMGPOBSA-N 0 0 217.334 1.747 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689092929 976217514 /nfs/dbraw/zinc/21/75/14/976217514.db2.gz FSLXZHWQJLTOOR-VIFPVBQESA-N 0 0 241.312 1.473 10 30 BDEERN C[N@H+](CC1(C#N)CC1)C1(C(=O)[O-])CCCC1 ZINC000691552249 976368294 /nfs/dbraw/zinc/36/82/94/976368294.db2.gz GRRRHNBWNHGHFT-UHFFFAOYSA-N 0 0 222.288 1.619 10 30 BDEERN C=CCOCCC[NH2+][C@@H](CC)C(=O)[O-] ZINC000691802382 976382945 /nfs/dbraw/zinc/38/29/45/976382945.db2.gz PJDRPJBQCLADLC-VIFPVBQESA-N 0 0 201.266 1.032 10 30 BDEERN C=CCOCCC[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000691831031 976384200 /nfs/dbraw/zinc/38/42/00/976384200.db2.gz COIYHMXPMACNOW-UHFFFAOYSA-N 0 0 241.331 1.812 10 30 BDEERN C=C[C@H]([NH2+]CC1SCCS1)C(=O)[O-] ZINC000693388513 976614070 /nfs/dbraw/zinc/61/40/70/976614070.db2.gz LJVFVDFSTISBKO-LURJTMIESA-N 0 0 219.331 1.021 10 30 BDEERN N#CC1CC[NH+]([C@H](C(=O)[O-])C2CC2)CC1 ZINC000694602075 976702602 /nfs/dbraw/zinc/70/26/02/976702602.db2.gz MPTYFOKIXOHBJJ-JTQLQIEISA-N 0 0 208.261 1.085 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H](OC)C1CCCCC1)C(=O)[O-] ZINC000695105475 976778790 /nfs/dbraw/zinc/77/87/90/976778790.db2.gz ABEBYNQSVPFCAZ-VXGBXAGGSA-N 0 0 241.331 1.811 10 30 BDEERN C=C[C@H]([NH2+]CCSCC(F)(F)F)C(=O)[O-] ZINC000698967463 976906035 /nfs/dbraw/zinc/90/60/35/976906035.db2.gz OQMLQNDAHUPKNI-LURJTMIESA-N 0 0 243.250 1.511 10 30 BDEERN C=C[C@H]([NH2+][C@@H]1[C@H](C)O[C@@H](C)[C@H]1C)C(=O)[O-] ZINC000701020770 976995045 /nfs/dbraw/zinc/99/50/45/976995045.db2.gz YEHHRMWEKOJPAK-MBGOZMDMSA-N 0 0 213.277 1.027 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+](C)CCc1nccs1 ZINC000708425496 977426905 /nfs/dbraw/zinc/42/69/05/977426905.db2.gz IZPDLZGROJRISK-MRVPVSSYSA-N 0 0 226.301 1.257 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC)CC1 ZINC000709362724 977456568 /nfs/dbraw/zinc/45/65/68/977456568.db2.gz ZNLIAAHAJVYVIA-NXEZZACHSA-N 0 0 213.277 1.127 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC)CC1 ZINC000709362731 977456614 /nfs/dbraw/zinc/45/66/14/977456614.db2.gz ZNLIAAHAJVYVIA-ZJUUUORDSA-N 0 0 213.277 1.127 10 30 BDEERN C=CC[C@H](C)[N@@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000715018627 977688607 /nfs/dbraw/zinc/68/86/07/977688607.db2.gz UEHHQBHRUWNNNE-NHCYSSNCSA-N 0 0 211.305 1.994 10 30 BDEERN C#CCC[C@@H](O)C[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000717858807 977922386 /nfs/dbraw/zinc/92/23/86/977922386.db2.gz HKSMTHYFOZGMDE-CYBMUJFWSA-N 0 0 247.294 1.249 10 30 BDEERN C#CC[N@@H+](C/C=C(\C)C(=O)[O-])C(C)(C)C ZINC000723035786 978169121 /nfs/dbraw/zinc/16/91/21/978169121.db2.gz KWPWRVCWOWWHEL-JXMROGBWSA-N 0 0 209.289 1.751 10 30 BDEERN CN1CCC[C@@H]1C#CC(=O)OC(C)(C)C ZINC000685954052 538898577 /nfs/dbraw/zinc/89/85/77/538898577.db2.gz RRRQFRFTUKJKLO-SNVBAGLBSA-N 0 0 209.289 1.426 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccncn1 ZINC000685954678 538899095 /nfs/dbraw/zinc/89/90/95/538899095.db2.gz YJQXCCXQTXNSAR-UHFFFAOYSA-N 0 0 204.229 1.170 10 30 BDEERN CCOC(=O)C#C[C@H]1CCC(F)(F)C1 ZINC000685954114 538899453 /nfs/dbraw/zinc/89/94/53/538899453.db2.gz SFNFFTOCQQVHRA-QMMMGPOBSA-N 0 0 202.200 1.988 10 30 BDEERN C=C(C)CN(C)CC(F)(F)CNCC ZINC000685956971 538900557 /nfs/dbraw/zinc/90/05/57/538900557.db2.gz OCZKUGPWTDDYDR-UHFFFAOYSA-N 0 0 206.280 1.739 10 30 BDEERN C#CCN(CC)CC(F)(F)CNCC ZINC000685956992 538901022 /nfs/dbraw/zinc/90/10/22/538901022.db2.gz PAAZPACSISUGBC-UHFFFAOYSA-N 0 0 204.264 1.186 10 30 BDEERN C=CC(=O)[C@H]1OCC[C@H]1NC(=O)OC(C)(C)C ZINC000685958532 538906150 /nfs/dbraw/zinc/90/61/50/538906150.db2.gz JQWSUQGQJCJTDD-SCZZXKLOSA-N 0 0 241.287 1.424 10 30 BDEERN C#CC(=O)C1CC(N(C)C(=O)OC(C)(C)C)C1 ZINC000685960483 538907453 /nfs/dbraw/zinc/90/74/53/538907453.db2.gz MNTFBBRNVZDIMI-UHFFFAOYSA-N 0 0 237.299 1.834 10 30 BDEERN C#CC(=O)c1cnn(C)c1NC(=O)OC(C)(C)C ZINC000685962397 538909271 /nfs/dbraw/zinc/90/92/71/538909271.db2.gz GPGLUFIAPGKRIN-UHFFFAOYSA-N 0 0 249.270 1.583 10 30 BDEERN Cc1n[nH]cc1C#CC(=O)OC(C)(C)C ZINC000685952679 538896647 /nfs/dbraw/zinc/89/66/47/538896647.db2.gz BXQIRDYJJCHKLV-UHFFFAOYSA-N 0 0 206.245 1.411 10 30 BDEERN CCC[C@@H]1CCCN(S(=O)(=O)CCC#N)C1 ZINC000408461163 398193743 /nfs/dbraw/zinc/19/37/43/398193743.db2.gz UDRMOGIYNPINOI-LLVKDONJSA-N 0 0 244.360 1.742 10 30 BDEERN Cc1cc(N(C)CC[C@H](C)O)c(C#N)c(C)n1 ZINC000127847836 178099040 /nfs/dbraw/zinc/09/90/40/178099040.db2.gz AMTZPUAPHKZIDD-JTQLQIEISA-N 0 0 233.315 1.777 10 30 BDEERN Cc1cc(N(CCC#N)C2CC2)ncn1 ZINC000042549505 178102495 /nfs/dbraw/zinc/10/24/95/178102495.db2.gz YITSIQKBHATTAE-UHFFFAOYSA-N 0 0 202.261 1.668 10 30 BDEERN Cc1nc(C)c(F)c(NCC(C)(C)C#N)n1 ZINC000336750238 136219707 /nfs/dbraw/zinc/21/97/07/136219707.db2.gz ZIUWMHOUAVWNKY-UHFFFAOYSA-N 0 0 222.267 1.616 10 30 BDEERN CC#CCN1CCN([C@H](C)c2nc(C)no2)CC1 ZINC000119192426 136221958 /nfs/dbraw/zinc/22/19/58/136221958.db2.gz WHWQAXVWPPYGSG-LLVKDONJSA-N 0 0 248.330 1.080 10 30 BDEERN Cc1cc(OC[C@H](N)C#N)ccc1Cl ZINC000019666031 178212026 /nfs/dbraw/zinc/21/20/26/178212026.db2.gz TZLXWMPVQYOANJ-MRVPVSSYSA-N 0 0 210.664 1.878 10 30 BDEERN C=CCCOCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000155460175 323001263 /nfs/dbraw/zinc/00/12/63/323001263.db2.gz DLDSPWVSUBSUEI-QWRGUYRKSA-N 0 0 227.304 1.263 10 30 BDEERN Cc1ccc(-c2nc(CC#N)no2)cn1 ZINC000073641481 178334126 /nfs/dbraw/zinc/33/41/26/178334126.db2.gz BOTXYWLIXRGIDT-UHFFFAOYSA-N 0 0 200.201 1.506 10 30 BDEERN Cc1ccc(C#N)cc1N[C@@H](C)C(N)=O ZINC000050430333 178367590 /nfs/dbraw/zinc/36/75/90/178367590.db2.gz AVZLRMMQHURPGY-QMMMGPOBSA-N 0 0 203.245 1.152 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CC[C@@H](C)OC2 ZINC000401935522 538950498 /nfs/dbraw/zinc/95/04/98/538950498.db2.gz MOMRUQSBZFBEEE-USWWRNFRSA-N 0 0 228.288 1.522 10 30 BDEERN COC(=O)[C@]1(C)OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403570616 538953657 /nfs/dbraw/zinc/95/36/57/538953657.db2.gz MXURTOGKLKVIQD-OAAZLCILSA-N 0 0 228.313 1.745 10 30 BDEERN CC(/C=N/NC(N)=S)=C/c1ccccc1 ZINC000000130864 342676377 /nfs/dbraw/zinc/67/63/77/342676377.db2.gz UDHXJFQOGOOBCQ-OKFFXAGVSA-N 0 0 219.313 1.909 10 30 BDEERN C#CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C ZINC000405497928 538959885 /nfs/dbraw/zinc/95/98/85/538959885.db2.gz MEHFBGZHFPAWEH-NXEZZACHSA-N 0 0 237.299 1.692 10 30 BDEERN C#CCC(=O)CN(C(=O)OC(C)(C)C)C1CC1 ZINC000405524658 538960008 /nfs/dbraw/zinc/96/00/08/538960008.db2.gz QYSHPYFSKSWGAL-UHFFFAOYSA-N 0 0 237.299 1.978 10 30 BDEERN N#Cc1nccnc1N[C@@H]1CCC[C@@H](O)C1 ZINC000309578971 342685171 /nfs/dbraw/zinc/68/51/71/342685171.db2.gz PQINGRFSVYFJIA-RKDXNWHRSA-N 0 0 218.260 1.064 10 30 BDEERN C#CC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000406052822 538962998 /nfs/dbraw/zinc/96/29/98/538962998.db2.gz DZGRQAFAKYFPAJ-NXEZZACHSA-N 0 0 237.299 1.882 10 30 BDEERN C=CC[C@@H](CO)NC(=O)N[C@H](C)C(C)C ZINC000182847718 538964842 /nfs/dbraw/zinc/96/48/42/538964842.db2.gz GCMVHPKKUFQPBM-ZJUUUORDSA-N 0 0 214.309 1.267 10 30 BDEERN N#Cc1cnccc1N[C@@H]1CCC[C@H](O)C1 ZINC000309601484 342732235 /nfs/dbraw/zinc/73/22/35/342732235.db2.gz WRYZSXWNPVOEKH-MNOVXSKESA-N 0 0 217.272 1.669 10 30 BDEERN Cc1nc(N)nc(-c2ccccc2)c1C#N ZINC000146463897 342769823 /nfs/dbraw/zinc/76/98/23/342769823.db2.gz GUYXDUQZMVZEOP-UHFFFAOYSA-N 0 0 210.240 1.906 10 30 BDEERN CC1(C)CCCN(S(=O)(=O)CCC#N)C1 ZINC000336266161 342796890 /nfs/dbraw/zinc/79/68/90/342796890.db2.gz YQDGSHLOCZRLAP-UHFFFAOYSA-N 0 0 230.333 1.352 10 30 BDEERN C[C@H]1CCN(S(=O)(=O)CCC#N)C[C@H](C)C1 ZINC000336268995 342797200 /nfs/dbraw/zinc/79/72/00/342797200.db2.gz DDMZQWAOQQMTFN-WDEREUQCSA-N 0 0 244.360 1.598 10 30 BDEERN Cc1cc(C#N)cc(I)n1 ZINC000157664701 342813571 /nfs/dbraw/zinc/81/35/71/342813571.db2.gz KJRKVHXWURZTFW-UHFFFAOYSA-N 0 0 244.035 1.866 10 30 BDEERN O=C1CCSC(=O)N1CCCS ZINC000126961368 342807050 /nfs/dbraw/zinc/80/70/50/342807050.db2.gz MAJNWJNRYZUFMW-UHFFFAOYSA-N 0 0 205.304 1.392 10 30 BDEERN N#Cc1ccncc1OC1CCOCC1 ZINC000135625295 259324688 /nfs/dbraw/zinc/32/46/88/259324688.db2.gz CRYWSESRIBURMK-UHFFFAOYSA-N 0 0 204.229 1.511 10 30 BDEERN CC(C)(C)[C@H]1CCn2c(C#N)c(N)nc2C1 ZINC000725259106 539026620 /nfs/dbraw/zinc/02/66/20/539026620.db2.gz YKMIGXUVLBABLL-QMMMGPOBSA-N 0 0 218.304 1.945 10 30 BDEERN C=C(Cl)Cn1cc(N)c(C(=O)OCC)n1 ZINC000710579602 539028292 /nfs/dbraw/zinc/02/82/92/539028292.db2.gz OLOZIQBUBGKCPO-UHFFFAOYSA-N 0 0 229.667 1.395 10 30 BDEERN C[C@@H]1OCC[C@@]1(C#N)NCC(F)(F)F ZINC000134419260 342841605 /nfs/dbraw/zinc/84/16/05/342841605.db2.gz DDRLPVJJBHIJBO-BQBZGAKWSA-N 0 0 208.183 1.209 10 30 BDEERN COC(=O)C(=O)c1cccc(F)c1C#N ZINC000308802172 342872213 /nfs/dbraw/zinc/87/22/13/342872213.db2.gz MEIQFAZMOLOSLU-UHFFFAOYSA-N 0 0 207.160 1.053 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cnc1C#N ZINC000309235831 342920425 /nfs/dbraw/zinc/92/04/25/342920425.db2.gz BSDDFSIOTRXNIJ-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CCN(C)c1noc(-c2cc(C#N)c[nH]2)n1 ZINC000234010652 342990210 /nfs/dbraw/zinc/99/02/10/342990210.db2.gz LQONDQLCKPGDAX-UHFFFAOYSA-N 0 0 217.232 1.392 10 30 BDEERN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\NC(N)=S ZINC000020568409 342990685 /nfs/dbraw/zinc/99/06/85/342990685.db2.gz BJJFDSQYVAFKQS-RDIYIRADSA-N 0 0 239.344 1.201 10 30 BDEERN CC(=O)N[C@@](C)(C#N)Cc1ccc(F)cc1 ZINC000584879941 343080454 /nfs/dbraw/zinc/08/04/54/343080454.db2.gz USCQWAKNYIJAJP-GFCCVEGCSA-N 0 0 220.247 1.787 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]2(C=O)C1 ZINC000584883836 343086843 /nfs/dbraw/zinc/08/68/43/343086843.db2.gz PMHVWMRXSNLKKM-CABZTGNLSA-N 0 0 225.288 1.832 10 30 BDEERN C=CCN1C(=O)CCC12CCC(=O)CC2 ZINC000216308557 343121223 /nfs/dbraw/zinc/12/12/23/343121223.db2.gz ZAJQGDGZPRNWOH-UHFFFAOYSA-N 0 0 207.273 1.677 10 30 BDEERN C=CCOC[C@@H]1CSC(=S)CO1 ZINC000205285181 343122247 /nfs/dbraw/zinc/12/22/47/343122247.db2.gz OOJVPOSJZDOCHS-SSDOTTSWSA-N 0 0 204.316 1.648 10 30 BDEERN C[C@H](C#N)N1CCN(c2cccs2)C(=O)C1 ZINC000186062517 136270518 /nfs/dbraw/zinc/27/05/18/136270518.db2.gz WBELGEBCZLZOJP-SECBINFHSA-N 0 0 235.312 1.309 10 30 BDEERN O=C1C=C(N2CCCC2)C(N2CCCC2)=CC1=O ZINC000029474944 343141061 /nfs/dbraw/zinc/14/10/61/343141061.db2.gz UHHHWVGYYDXSNF-UHFFFAOYSA-N 0 0 246.310 1.098 10 30 BDEERN C=CCSCCNc1nc(C)nc(C)c1F ZINC000336708403 136274637 /nfs/dbraw/zinc/27/46/37/136274637.db2.gz QUSISFVWXWMVGJ-UHFFFAOYSA-N 0 0 241.335 1.986 10 30 BDEERN C=CC1CCN(C(=O)[C@H](C)COC)CC1 ZINC000110366770 136276476 /nfs/dbraw/zinc/27/64/76/136276476.db2.gz VNFXEJLIPUFGNR-SNVBAGLBSA-N 0 0 211.305 1.694 10 30 BDEERN Cc1ccc(C(=O)N2CCN(C)[C@H](C#N)C2)s1 ZINC000274559804 136285151 /nfs/dbraw/zinc/28/51/51/136285151.db2.gz COLAENBWWMMXEK-SNVBAGLBSA-N 0 0 249.339 1.336 10 30 BDEERN N#C[C@@]1(NCC(F)(F)F)CCSC1 ZINC000037970879 343363222 /nfs/dbraw/zinc/36/32/22/343363222.db2.gz BDMNTKVZFQEITE-LURJTMIESA-N 0 0 210.224 1.538 10 30 BDEERN CCc1nsc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000393611628 259361385 /nfs/dbraw/zinc/36/13/85/259361385.db2.gz HGDWLUSVFYHMHQ-HTQZYQBOSA-N 0 0 222.317 1.627 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(C)c1C ZINC000164207949 343535880 /nfs/dbraw/zinc/53/58/80/343535880.db2.gz WGICPMVXIOBNRU-UHFFFAOYSA-N 0 0 203.241 1.891 10 30 BDEERN CSc1cc([Si](C)(C)C)c(C#N)c(N)n1 ZINC000203813539 343545754 /nfs/dbraw/zinc/54/57/54/343545754.db2.gz YDLARLTYQVBHIH-UHFFFAOYSA-N 0 0 237.404 1.803 10 30 BDEERN N#Cc1ccnc(N2CCOC3(CCCC3)C2)n1 ZINC000408456950 133498130 /nfs/dbraw/zinc/49/81/30/133498130.db2.gz MLOYBLQRYIDUTK-UHFFFAOYSA-N 0 0 244.298 1.498 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)cc1C#N ZINC000309509065 343644524 /nfs/dbraw/zinc/64/45/24/343644524.db2.gz NVOCDZBJDCFPDW-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CCC1)[C@@H]1CCCO1 ZINC000083795176 343672292 /nfs/dbraw/zinc/67/22/92/343672292.db2.gz FZDYBXHFHYZLBW-UWVGGRQHSA-N 0 0 222.288 1.364 10 30 BDEERN Cc1nccn1C[C@@H]1CCCN1CC#N ZINC000178317505 346952070 /nfs/dbraw/zinc/95/20/70/346952070.db2.gz BAOLUCVLINWISC-NSHDSACASA-N 0 0 204.277 1.180 10 30 BDEERN CCC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251290441 343711681 /nfs/dbraw/zinc/71/16/81/343711681.db2.gz HNEPRGLSOYQYTB-VLEAKVRGSA-N 0 0 206.289 1.841 10 30 BDEERN N#CC1CC[NH+](C2CCC(C(=O)[O-])CC2)CC1 ZINC000409431224 343812324 /nfs/dbraw/zinc/81/23/24/343812324.db2.gz ZJCSZPWVDJBWGY-UHFFFAOYSA-N 0 0 236.315 1.865 10 30 BDEERN COCc1ccc2c(c1)CCN2C(=O)CC#N ZINC000409426057 343821543 /nfs/dbraw/zinc/82/15/43/343821543.db2.gz BUYHUXKMFYEPBL-UHFFFAOYSA-N 0 0 230.267 1.636 10 30 BDEERN C=C[C@@H](C)NC(=O)C#CBr ZINC000306485079 343823906 /nfs/dbraw/zinc/82/39/06/343823906.db2.gz SUCIQOYHHNYSEC-ZCFIWIBFSA-N 0 0 202.051 1.033 10 30 BDEERN C#Cc1ccc(NC(=O)C(=O)OCC)cc1 ZINC000238291087 537818716 /nfs/dbraw/zinc/81/87/16/537818716.db2.gz BUHQKSZIDNZROX-UHFFFAOYSA-N 0 0 217.224 1.170 10 30 BDEERN N#CCn1cc(-c2cccs2)c(=O)[nH]c1=O ZINC000400548417 343811132 /nfs/dbraw/zinc/81/11/32/343811132.db2.gz HNGWTIURZUFXBH-UHFFFAOYSA-N 0 0 233.252 1.201 10 30 BDEERN N#CCC(=O)N(CC1CC1)C1CCOCC1 ZINC000409434379 343831587 /nfs/dbraw/zinc/83/15/87/343831587.db2.gz OYOKRXBDTWQCHA-UHFFFAOYSA-N 0 0 222.288 1.318 10 30 BDEERN COC[C@H]1CN(C(=O)CC#N)CC12CCCC2 ZINC000409436355 343838752 /nfs/dbraw/zinc/83/87/52/343838752.db2.gz ZMNCVBUBUJEEQI-LLVKDONJSA-N 0 0 236.315 1.565 10 30 BDEERN C#CCn1ccn2nc(-c3ccccn3)cc12 ZINC000409439115 343846552 /nfs/dbraw/zinc/84/65/52/343846552.db2.gz PSDYBGFMXFSVTM-UHFFFAOYSA-N 0 0 222.251 1.831 10 30 BDEERN C[C@@H]1C[C@H](O)CCN1C(=O)C1(C#N)CCC1 ZINC000603174922 349877524 /nfs/dbraw/zinc/87/75/24/349877524.db2.gz YXZJAWSTVMJSQQ-NXEZZACHSA-N 0 0 222.288 1.052 10 30 BDEERN N#CCN1CCn2nc(-c3cccs3)cc2C1 ZINC000409440580 343852783 /nfs/dbraw/zinc/85/27/83/343852783.db2.gz XRBLCFIMKSAHPD-UHFFFAOYSA-N 0 0 244.323 1.951 10 30 BDEERN C#CCn1nc(-c2ccncc2)cc1CC#N ZINC000409442822 343864564 /nfs/dbraw/zinc/86/45/64/343864564.db2.gz BFSSHOUZVGRQIC-UHFFFAOYSA-N 0 0 222.251 1.644 10 30 BDEERN C#CCn1nc(-c2ccccn2)cc1C=O ZINC000409442891 343864980 /nfs/dbraw/zinc/86/49/80/343864980.db2.gz CPALIGJPRVEBKS-UHFFFAOYSA-N 0 0 211.224 1.391 10 30 BDEERN O=C[C@@H]1CCCCN1c1ccc(Cl)nn1 ZINC000054268182 343884952 /nfs/dbraw/zinc/88/49/52/343884952.db2.gz MUXWBAQNTLPXSB-QMMMGPOBSA-N 0 0 225.679 1.688 10 30 BDEERN C[C@]1(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CO1 ZINC000215540083 349893322 /nfs/dbraw/zinc/89/33/22/349893322.db2.gz RULDMBRLMNWSRG-RPTYSRGTSA-N 0 0 233.223 1.966 10 30 BDEERN O=C(C#CBr)NC1CCCC1 ZINC000307197313 343916112 /nfs/dbraw/zinc/91/61/12/343916112.db2.gz VNSMKUWVDYIHEO-UHFFFAOYSA-N 0 0 216.078 1.401 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N(CC#N)C1CCCC1 ZINC000160584669 133509181 /nfs/dbraw/zinc/50/91/81/133509181.db2.gz AWQSDXSOAUSFDZ-PWSUYJOCSA-N 0 0 236.315 1.706 10 30 BDEERN C=CS(=O)(=O)c1nccc(C)c1C#N ZINC000135191573 343964979 /nfs/dbraw/zinc/96/49/79/343964979.db2.gz WHEIYYOYFAJXMT-UHFFFAOYSA-N 0 0 208.242 1.179 10 30 BDEERN CN(Cc1cnc(N)cn1)c1ccc(C#N)cc1 ZINC000220162442 344071235 /nfs/dbraw/zinc/07/12/35/344071235.db2.gz GHDWVNXYLSFGDJ-UHFFFAOYSA-N 0 0 239.282 1.567 10 30 BDEERN COc1c(N)c(C#N)sc1SC ZINC000234818852 344270554 /nfs/dbraw/zinc/27/05/54/344270554.db2.gz FQXPSENBOQWANM-UHFFFAOYSA-N 0 0 200.288 1.932 10 30 BDEERN COCCOCc1cc(F)ccc1C#N ZINC000145299770 344330421 /nfs/dbraw/zinc/33/04/21/344330421.db2.gz TUSDERNLTZBUHH-UHFFFAOYSA-N 0 0 209.220 1.860 10 30 BDEERN CC1(C)C[C@@H](OS(C)(=O)=O)C(C)(C)O1 ZINC000095942475 344358492 /nfs/dbraw/zinc/35/84/92/344358492.db2.gz PWRULTPFMUEMGM-SSDOTTSWSA-N 0 0 222.306 1.309 10 30 BDEERN CC[C@](C)(CCO)Nc1cc(C#N)ncn1 ZINC000380598271 344423921 /nfs/dbraw/zinc/42/39/21/344423921.db2.gz USKVQVJSWKMGRC-LLVKDONJSA-N 0 0 220.276 1.311 10 30 BDEERN N#Cc1c2c(nn1CC1CC1)CCOC2 ZINC000409440421 344461304 /nfs/dbraw/zinc/46/13/04/344461304.db2.gz SZKRWOLAEOHYIE-UHFFFAOYSA-N 0 0 203.245 1.237 10 30 BDEERN N#Cc1cn(CCF)nc1C(F)(F)F ZINC000409436811 344463389 /nfs/dbraw/zinc/46/33/89/344463389.db2.gz AVNQSHLAHDXTBO-UHFFFAOYSA-N 0 0 207.130 1.743 10 30 BDEERN CON=C(N)c1ccc(Br)s1 ZINC000151699590 362394521 /nfs/dbraw/zinc/39/45/21/362394521.db2.gz CKAVFNRRSDOTLB-UHFFFAOYSA-N 0 0 235.106 1.777 10 30 BDEERN C#C[C@H](NN)c1cc(C)c(Br)s1 ZINC000158118134 344547292 /nfs/dbraw/zinc/54/72/92/344547292.db2.gz SPTOIOBBHLCTLE-LURJTMIESA-N 0 0 245.145 1.957 10 30 BDEERN C#C[C@H](NN)c1ccc(Br)o1 ZINC000158134825 344550255 /nfs/dbraw/zinc/55/02/55/344550255.db2.gz LRZFAWQJFOFURP-YFKPBYRVSA-N 0 0 215.050 1.180 10 30 BDEERN C#CC[C@@H](Nc1cc[nH+]cc1C)C(=O)[O-] ZINC000127573178 344566659 /nfs/dbraw/zinc/56/66/59/344566659.db2.gz GXYNUIPOXVBNPV-SNVBAGLBSA-N 0 0 204.229 1.278 10 30 BDEERN N#Cc1cccc(C(F)(F)F)c1C(N)=O ZINC000396124700 344609546 /nfs/dbraw/zinc/60/95/46/344609546.db2.gz DKXGDQXPTDBLQQ-UHFFFAOYSA-N 0 0 214.146 1.676 10 30 BDEERN COc1cnc(C#N)c(C(F)(F)F)c1 ZINC000307003733 344675771 /nfs/dbraw/zinc/67/57/71/344675771.db2.gz JHIJZHZRNCPKHI-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CO[C@](C)(C(=O)N[C@@H]1CCC[C@H]1C#N)C1CC1 ZINC000408233672 344808993 /nfs/dbraw/zinc/80/89/93/344808993.db2.gz AVUVJOJUVHNHKJ-NDMJEZRESA-N 0 0 236.315 1.610 10 30 BDEERN CCN(CCC#N)C(=O)c1cccnc1N ZINC000050708990 169815954 /nfs/dbraw/zinc/81/59/54/169815954.db2.gz RZOQOCZSBGAEEY-UHFFFAOYSA-N 0 0 218.260 1.040 10 30 BDEERN C[C@H]1NC(=O)[C@@H]1Cc1cccc(C#N)c1 ZINC000039104887 344847176 /nfs/dbraw/zinc/84/71/76/344847176.db2.gz NOWUJBWYGQBLOD-LDYMZIIASA-N 0 0 200.241 1.235 10 30 BDEERN C[C@@H](S)C(=O)N1CCSC[C@H]1C ZINC000235262745 344862611 /nfs/dbraw/zinc/86/26/11/344862611.db2.gz UCPULUNNHNUVLP-RNFRBKRXSA-N 0 0 205.348 1.269 10 30 BDEERN Cc1ccc(CNC(=O)[C@@H](C)S)cc1 ZINC000235281108 344872695 /nfs/dbraw/zinc/87/26/95/344872695.db2.gz ZCTHOFRIMKBNMT-SECBINFHSA-N 0 0 209.314 1.930 10 30 BDEERN C#CCCNc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000166407953 344888733 /nfs/dbraw/zinc/88/87/33/344888733.db2.gz VDJKOTURMCORQW-UHFFFAOYSA-N 0 0 204.229 1.523 10 30 BDEERN C#C[C@H](C)Nc1ncc(Br)cc1N ZINC000235526160 344932460 /nfs/dbraw/zinc/93/24/60/344932460.db2.gz ZQBZHBMOFWPFAM-LURJTMIESA-N 0 0 240.104 1.860 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)CCCNC1 ZINC000238198771 344985475 /nfs/dbraw/zinc/98/54/75/344985475.db2.gz YGSLFUAWXQWPQH-NSHDSACASA-N 0 0 225.292 1.157 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cc(CO)n1 ZINC000238724639 344990816 /nfs/dbraw/zinc/99/08/16/344990816.db2.gz DSVOCDJGRKZDLF-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1c(N)ccnc1OC(F)(F)F ZINC000238659279 345103285 /nfs/dbraw/zinc/10/32/85/345103285.db2.gz FBGZFXPMMMUBFR-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)COC1CCCC1 ZINC000408327587 345173557 /nfs/dbraw/zinc/17/35/57/345173557.db2.gz CMUOHALTYUFVCZ-CMPLNLGQSA-N 0 0 236.315 1.754 10 30 BDEERN Cc1cc(N2CCC[C@@H](O)C2)c(C#N)c(C)n1 ZINC000156538091 345175016 /nfs/dbraw/zinc/17/50/16/345175016.db2.gz VMYJFAPAKKJYTO-LLVKDONJSA-N 0 0 231.299 1.531 10 30 BDEERN C=C(Cl)CN1CCC[C@](F)(CO)C1 ZINC000306257921 345139535 /nfs/dbraw/zinc/13/95/35/345139535.db2.gz ZDRKKTPDEMJORN-SECBINFHSA-N 0 0 207.676 1.535 10 30 BDEERN N#CCc1c(C#N)ccnc1OC(F)(F)F ZINC000390129652 345247432 /nfs/dbraw/zinc/24/74/32/345247432.db2.gz JERNAVIQHHOIHS-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN COC(=O)/C(=C/c1cccc(C#N)c1)C(C)=O ZINC000139878881 345248286 /nfs/dbraw/zinc/24/82/86/345248286.db2.gz OSCRAJJDWIPSSD-KPKJPENVSA-N 0 0 229.235 1.704 10 30 BDEERN CCc1cc2n[nH]cc2cc1C(N)=NO ZINC000148204698 345322642 /nfs/dbraw/zinc/32/26/42/345322642.db2.gz SIGDRJVIKCOPTG-UHFFFAOYSA-N 0 0 204.233 1.220 10 30 BDEERN CC(C)(C)n1nnnc1CN[C@@H]1CCC[C@H]1C#N ZINC000408471651 345328410 /nfs/dbraw/zinc/32/84/10/345328410.db2.gz ZFHMCPUBAFSNTL-VHSXEESVSA-N 0 0 248.334 1.210 10 30 BDEERN C[C@@H](C=O)CNC(=O)OCc1ccccc1 ZINC000307384923 345538766 /nfs/dbraw/zinc/53/87/66/345538766.db2.gz JDMMVZFESATDHY-SNVBAGLBSA-N 0 0 221.256 1.748 10 30 BDEERN CC(C)(C#N)N1CCC(O)(C(F)F)CC1 ZINC000336137325 534999536 /nfs/dbraw/zinc/99/95/36/534999536.db2.gz KCJNMKSYHFFBIH-UHFFFAOYSA-N 0 0 218.247 1.381 10 30 BDEERN CC(=NNC(N)=S)c1ccc([N+](=O)[O-])cc1 ZINC000254381354 345697792 /nfs/dbraw/zinc/69/77/92/345697792.db2.gz LLXZVONSOWGFJC-UHFFFAOYSA-N 0 0 238.272 1.152 10 30 BDEERN C/C(=N/C#N)N[C@H]1COCO[C@@H]1c1ccccc1 ZINC000034279476 345820699 /nfs/dbraw/zinc/82/06/99/345820699.db2.gz VHDZCBSHYLUHGA-QWHCGFSZSA-N 0 0 245.282 1.590 10 30 BDEERN CN(C)C1=CC(=O)C(=O)c2ccccc21 ZINC000169611184 345852581 /nfs/dbraw/zinc/85/25/81/345852581.db2.gz ALDVFHJWLPLJHT-UHFFFAOYSA-N 0 0 201.225 1.355 10 30 BDEERN N/C(CN1CCC[C@H](C(F)(F)F)C1)=N\O ZINC000082237848 345906080 /nfs/dbraw/zinc/90/60/80/345906080.db2.gz QBKRYZHYODMWOS-LURJTMIESA-N 0 0 225.214 1.007 10 30 BDEERN C=C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 ZINC000034147184 346209847 /nfs/dbraw/zinc/20/98/47/346209847.db2.gz UZDOILJZRDZYHW-AXTSPUMRSA-N 0 0 242.271 1.528 10 30 BDEERN C=C(Br)CNc1cncc(N)n1 ZINC000136339194 346194466 /nfs/dbraw/zinc/19/44/66/346194466.db2.gz KORVVFLGYDRPJM-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN C#CC(=O)[C@H]1CSc2ccccc2O1 ZINC000236391317 346234350 /nfs/dbraw/zinc/23/43/50/346234350.db2.gz WZDJEUOXYJAOQI-SNVBAGLBSA-N 0 0 204.250 1.742 10 30 BDEERN NN=C(NC1CCCC1)c1cscn1 ZINC000062362045 346242633 /nfs/dbraw/zinc/24/26/33/346242633.db2.gz NQNQELOTBKNUQO-UHFFFAOYSA-N 0 0 210.306 1.296 10 30 BDEERN OCCC#Cc1cnc(C(F)(F)F)s1 ZINC000236483747 346244726 /nfs/dbraw/zinc/24/47/26/346244726.db2.gz MILYXEKSOZRGLV-UHFFFAOYSA-N 0 0 221.203 1.896 10 30 BDEERN Cc1cccc(S(=O)(=O)CCC#N)c1C ZINC000005592228 346267608 /nfs/dbraw/zinc/26/76/08/346267608.db2.gz NBRALSPFHVHFJK-UHFFFAOYSA-N 0 0 223.297 1.991 10 30 BDEERN Cc1cccc(CC(=O)NC[C@@H](C)/C(N)=N/O)c1 ZINC000054155330 179052714 /nfs/dbraw/zinc/05/27/14/179052714.db2.gz CKMBPPNHSSMGGD-SNVBAGLBSA-N 0 0 249.314 1.036 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@@H](O)C2)cc(C#N)n1 ZINC000587313863 346359798 /nfs/dbraw/zinc/35/97/98/346359798.db2.gz YVKCSWOASMVXOH-GXFFZTMASA-N 0 0 231.299 1.399 10 30 BDEERN N#Cc1cccc([C@H]2CCCN2C(N)=O)c1 ZINC000149115486 346553340 /nfs/dbraw/zinc/55/33/40/346553340.db2.gz NJTYZQANDVVJBJ-LLVKDONJSA-N 0 0 215.256 1.774 10 30 BDEERN CS(=O)(=O)c1cnn(CCCCCS)c1 ZINC000725242273 537984534 /nfs/dbraw/zinc/98/45/34/537984534.db2.gz QYHLOCLACGLUPD-UHFFFAOYSA-N 0 0 248.373 1.387 10 30 BDEERN C[C@@H](C#N)N(C)C(=O)[C@]1(C)CCCS1 ZINC000164657543 346614726 /nfs/dbraw/zinc/61/47/26/346614726.db2.gz OVWZMDUSLXVQMT-WPRPVWTQSA-N 0 0 212.318 1.643 10 30 BDEERN NC(=NO)c1cc(Cl)cc(Cl)n1 ZINC000585672521 346651869 /nfs/dbraw/zinc/65/18/69/346651869.db2.gz IYYCNAPQBPAEQP-UHFFFAOYSA-N 0 0 206.032 1.483 10 30 BDEERN CCc1nc(C#N)cc(N[C@H]2C[C@@H]2C)n1 ZINC000308181198 346721390 /nfs/dbraw/zinc/72/13/90/346721390.db2.gz QKEBHFBMHGTAFC-CBAPKCEASA-N 0 0 202.261 1.731 10 30 BDEERN Cc1cccc(OCCN2C[C@H](C#N)CC2=O)c1 ZINC000041290514 179167501 /nfs/dbraw/zinc/16/75/01/179167501.db2.gz RCLJBHUMMIYOGY-LBPRGKRZSA-N 0 0 244.294 1.746 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)[C@@H](C)O1 ZINC000601277695 347141067 /nfs/dbraw/zinc/14/10/67/347141067.db2.gz YLQNDMQXCBKTQB-PZWNZHSQSA-N 0 0 236.315 1.608 10 30 BDEERN CC(C)n1cc(CN[C@H]2CCC[C@H]2C#N)nn1 ZINC000310185434 347241343 /nfs/dbraw/zinc/24/13/43/347241343.db2.gz YIRZTRFGXAUJQE-JQWIXIFHSA-N 0 0 233.319 1.641 10 30 BDEERN C[C@H](COCc1ccccc1)NC(=O)[C@@H](C)C#N ZINC000345617059 365903199 /nfs/dbraw/zinc/90/31/99/365903199.db2.gz YGXAXOCDRPFBDR-NWDGAFQWSA-N 0 0 246.310 1.868 10 30 BDEERN Cc1cc(N2CC(n3cccn3)C2)c(C#N)cn1 ZINC000591820454 347700665 /nfs/dbraw/zinc/70/06/65/347700665.db2.gz SFBZVUQYPKAOQC-UHFFFAOYSA-N 0 0 239.282 1.520 10 30 BDEERN C=C(COS(C)(=O)=O)C[Si](C)(C)C ZINC000196247206 347843690 /nfs/dbraw/zinc/84/36/90/347843690.db2.gz SSVOQXVOICBSNK-UHFFFAOYSA-N 0 0 222.382 1.857 10 30 BDEERN C/C=C1\CN(CC(F)(F)F)CCC1=O ZINC000725245321 537999828 /nfs/dbraw/zinc/99/98/28/537999828.db2.gz GWTDKVOFMPENNQ-FARCUNLSSA-N 0 0 207.195 1.770 10 30 BDEERN Cc1cccnc1CNC(=O)[C@@H](C#N)C(C)C ZINC000071345039 179380636 /nfs/dbraw/zinc/38/06/36/179380636.db2.gz QMHVQPUBZPQKBF-NSHDSACASA-N 0 0 231.299 1.802 10 30 BDEERN CCc1nnc(CN2CCC[C@H](CC#N)C2)n1C ZINC000595616742 348288800 /nfs/dbraw/zinc/28/88/00/348288800.db2.gz XDCFLUMHGUMSLS-LLVKDONJSA-N 0 0 247.346 1.503 10 30 BDEERN C=C[C@@H](C)[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000251511377 362883430 /nfs/dbraw/zinc/88/34/30/362883430.db2.gz ILKLCHZOKCCZGF-SFYZADRCSA-N 0 0 201.291 1.063 10 30 BDEERN N#Cc1ccc(Cl)c(N2CCOCC2)n1 ZINC000669382081 538003457 /nfs/dbraw/zinc/00/34/57/538003457.db2.gz FWZPVPSSSYSLBY-UHFFFAOYSA-N 0 0 223.663 1.443 10 30 BDEERN Cc1cc(C#N)cc(NC2CC(CO)C2)n1 ZINC000596567616 348580740 /nfs/dbraw/zinc/58/07/40/348580740.db2.gz KNNRSCIAYKYKIG-UHFFFAOYSA-N 0 0 217.272 1.445 10 30 BDEERN Cc1nnc(NC2CC(CO)C2)c(C#N)c1C ZINC000596570257 348584994 /nfs/dbraw/zinc/58/49/94/348584994.db2.gz XJCOBACJDWUMNJ-UHFFFAOYSA-N 0 0 232.287 1.148 10 30 BDEERN Cc1cnc(CNCc2cccc(C#N)c2)cn1 ZINC000061320062 179605590 /nfs/dbraw/zinc/60/55/90/179605590.db2.gz KTIMXNYFTBXLCZ-UHFFFAOYSA-N 0 0 238.294 1.947 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000597339729 348720428 /nfs/dbraw/zinc/72/04/28/348720428.db2.gz NETABEMBYWZELI-HGCLJGPKSA-N 0 0 218.300 1.841 10 30 BDEERN C=CCn1c(=O)ccc2c1CCCC2=O ZINC000038523939 348701334 /nfs/dbraw/zinc/70/13/34/348701334.db2.gz ISHPVKDXDAAACO-UHFFFAOYSA-N 0 0 203.241 1.553 10 30 BDEERN C=CC[C@@H](C)n1cc(N)cc1C(=O)OC ZINC000725249377 538019430 /nfs/dbraw/zinc/01/94/30/538019430.db2.gz DARTYCDYMWTBKG-MRVPVSSYSA-N 0 0 208.261 1.994 10 30 BDEERN Cc1ccnc(N2CC=CCN2)c1C#N ZINC000599111941 349099329 /nfs/dbraw/zinc/09/93/29/349099329.db2.gz HSHKOGUKMPAECK-UHFFFAOYSA-N 0 0 200.245 1.143 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000300722344 349292709 /nfs/dbraw/zinc/29/27/09/349292709.db2.gz DRSRHHJZPMDYNI-OUAUKWLOSA-N 0 0 224.304 1.203 10 30 BDEERN N#CCC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160644573 349280782 /nfs/dbraw/zinc/28/07/82/349280782.db2.gz GEZLUEUOEQVSAH-ZYHUDNBSSA-N 0 0 222.288 1.054 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CCO[C@H]2C ZINC000251278628 538045002 /nfs/dbraw/zinc/04/50/02/538045002.db2.gz PYXXZSRFJMGMQM-LSJOCFKGSA-N 0 0 214.261 1.276 10 30 BDEERN O=C(OCC1CCC1)ON1C(=O)CCC1=O ZINC000219518854 350129679 /nfs/dbraw/zinc/12/96/79/350129679.db2.gz NDXKBOWTIBCDHF-UHFFFAOYSA-N 0 0 227.216 1.004 10 30 BDEERN CCOC(=O)[C@]1(CC#N)CCCCC1=O ZINC000196791898 350139788 /nfs/dbraw/zinc/13/97/88/350139788.db2.gz PMHFHSPCJVMCRY-NSHDSACASA-N 0 0 209.245 1.593 10 30 BDEERN Cc1nc2ccccc2n1C[C@](C)(N)C#N ZINC000045183546 180102832 /nfs/dbraw/zinc/10/28/32/180102832.db2.gz RZQIKIBWNYUYEI-GFCCVEGCSA-N 0 0 214.272 1.586 10 30 BDEERN COCCN(CC#N)C[C@H]1CCC[C@H](O)C1 ZINC000316477293 350219475 /nfs/dbraw/zinc/21/94/75/350219475.db2.gz LZAOVDPMICUWAD-RYUDHWBXSA-N 0 0 226.320 1.009 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000408398302 191091716 /nfs/dbraw/zinc/09/17/16/191091716.db2.gz XXZOVJJSXKAHQS-NEPJUHHUSA-N 0 0 236.315 1.562 10 30 BDEERN Cc1ncn(C[C@](C)(C#N)NC2CC2)c1C ZINC000051928018 180288030 /nfs/dbraw/zinc/28/80/30/180288030.db2.gz PQJYYHPQNPVBOA-LBPRGKRZSA-N 0 0 218.304 1.534 10 30 BDEERN Cc1nn(-c2ncccc2C#N)c(C)c1[N+](=O)[O-] ZINC000048322057 180332580 /nfs/dbraw/zinc/33/25/80/180332580.db2.gz QBJRZJLPWGQTAA-UHFFFAOYSA-N 0 0 243.226 1.664 10 30 BDEERN Cc1nn(C)c(Br)c1C#N ZINC000082583695 180333205 /nfs/dbraw/zinc/33/32/05/180333205.db2.gz RVPDDBMDVIUYEW-UHFFFAOYSA-N 0 0 200.039 1.363 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H](C#N)NCC(F)(F)F ZINC000037971227 180346463 /nfs/dbraw/zinc/34/64/63/180346463.db2.gz TZODAHYIRYPUBE-MRVPVSSYSA-N 0 0 246.236 1.754 10 30 BDEERN Cc1nn(C)c(N2CCC(C)CC2)c1C#N ZINC000104310952 180355033 /nfs/dbraw/zinc/35/50/33/180355033.db2.gz CUPSWIBKKNFVBI-UHFFFAOYSA-N 0 0 218.304 1.837 10 30 BDEERN C[C@@H]1C[C@@H](C)C[NH+](C2CC(C#CC(=O)[O-])C2)C1 ZINC000725265304 538091664 /nfs/dbraw/zinc/09/16/64/538091664.db2.gz ZBZZGWZMAMZQLA-OKZRHMCRSA-N 0 0 235.327 1.831 10 30 BDEERN N#CCn1cc(CCO)c(-c2ccsc2)n1 ZINC000409437255 350480260 /nfs/dbraw/zinc/48/02/60/350480260.db2.gz FHYXJDLWCVVUJJ-UHFFFAOYSA-N 0 0 233.296 1.670 10 30 BDEERN N#CCn1nc(-c2cccs2)cc1N ZINC000409437284 350480269 /nfs/dbraw/zinc/48/02/69/350480269.db2.gz FQNMBTOJFDBOMF-UHFFFAOYSA-N 0 0 204.258 1.717 10 30 BDEERN C#CCn1cc(CCO)c(-c2ccccc2)n1 ZINC000409437256 350480520 /nfs/dbraw/zinc/48/05/20/350480520.db2.gz FIDVXSMZGLRWGA-UHFFFAOYSA-N 0 0 226.279 1.718 10 30 BDEERN CCCCCC(=O)Nc1n[nH]nc1C#N ZINC000005501647 168641111 /nfs/dbraw/zinc/64/11/11/168641111.db2.gz HUUXGMFZJBZFJU-UHFFFAOYSA-N 0 0 207.237 1.195 10 30 BDEERN N#Cc1cccnc1N[C@@H]1CCC[C@H](O)C1 ZINC000309519064 350695696 /nfs/dbraw/zinc/69/56/96/350695696.db2.gz AXJGHDUZWGRDJA-MNOVXSKESA-N 0 0 217.272 1.669 10 30 BDEERN C[C@@]1(c2noc(CC#N)n2)CCCS1 ZINC000306682709 350839370 /nfs/dbraw/zinc/83/93/70/350839370.db2.gz SIMWUVAZBYUSOP-VIFPVBQESA-N 0 0 209.274 1.878 10 30 BDEERN COC(=O)c1cc(Cl)c(C#N)cc1O ZINC000306708147 350856531 /nfs/dbraw/zinc/85/65/31/350856531.db2.gz SHFBGDKLWRDTSF-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN C=C(CC)CN1CC[S@](=O)C[C@@H]1C ZINC000306676327 350828635 /nfs/dbraw/zinc/82/86/35/350828635.db2.gz VWDSNUWPXFZFDJ-GWCFXTLKSA-N 0 0 201.335 1.405 10 30 BDEERN O=C[C@]1([C@H]2CCC[C@@H]2O)CCCS1 ZINC000306735659 350905415 /nfs/dbraw/zinc/90/54/15/350905415.db2.gz WJAPLACEGKQYSD-GUBZILKMSA-N 0 0 200.303 1.612 10 30 BDEERN N#CCNCc1nc2ccccc2s1 ZINC000306737625 350909335 /nfs/dbraw/zinc/90/93/35/350909335.db2.gz ZFEHOIKPNJWOCZ-UHFFFAOYSA-N 0 0 203.270 1.909 10 30 BDEERN COS(=O)(=O)c1cc(C)ccc1F ZINC000306712423 350873332 /nfs/dbraw/zinc/87/33/32/350873332.db2.gz UBWLGHXMEKPYNN-UHFFFAOYSA-N 0 0 204.222 1.469 10 30 BDEERN COC[C@@H]1CCCCN1C1=CC(=O)CC1 ZINC000306755508 350968074 /nfs/dbraw/zinc/96/80/74/350968074.db2.gz PBWMYKASIOVQDX-NSHDSACASA-N 0 0 209.289 1.734 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)NCCF ZINC000222486242 350971502 /nfs/dbraw/zinc/97/15/02/350971502.db2.gz NQBQYXPGPWWAIX-BDAKNGLRSA-N 0 0 213.256 1.337 10 30 BDEERN CCC(=O)[C@H](C)n1cccc(C#N)c1=O ZINC000306771280 351008049 /nfs/dbraw/zinc/00/80/49/351008049.db2.gz CGSJKIIBLOXCIX-QMMMGPOBSA-N 0 0 204.229 1.260 10 30 BDEERN C[C@@](O)(C=O)Cc1cccc(F)c1Cl ZINC000159905671 351024996 /nfs/dbraw/zinc/02/49/96/351024996.db2.gz IEHHZXBKWGUAIQ-JTQLQIEISA-N 0 0 216.639 1.972 10 30 BDEERN N#C[C@H](CO)c1nccc2sccc21 ZINC000063064297 351046271 /nfs/dbraw/zinc/04/62/71/351046271.db2.gz YEMJYMMHMXTMKS-SSDOTTSWSA-N 0 0 204.254 1.896 10 30 BDEERN C=C(Br)CNc1nn(C)cc1N ZINC000231661750 351052155 /nfs/dbraw/zinc/05/21/55/351052155.db2.gz RORYFTIXOVNZQX-UHFFFAOYSA-N 0 0 231.097 1.323 10 30 BDEERN CC=C=CC(=O)c1cnn(C)c1Br ZINC000306809139 351062096 /nfs/dbraw/zinc/06/20/96/351062096.db2.gz RDLXDKLAHFRYST-UHFFFAOYSA-N 0 0 241.088 1.779 10 30 BDEERN CCCCCCCCOCC(=O)CO ZINC000222915549 168653910 /nfs/dbraw/zinc/65/39/10/168653910.db2.gz TZVJAYQBSQAKRM-UHFFFAOYSA-N 0 0 202.294 1.925 10 30 BDEERN COC(=O)N1CCN[C@H](c2ccc(C#N)cc2)C1 ZINC000616632962 351113848 /nfs/dbraw/zinc/11/38/48/351113848.db2.gz ZWHSUVSECSUDHC-LBPRGKRZSA-N 0 0 245.282 1.271 10 30 BDEERN N#Cc1cccc([C@@H]2COCCCN2C(N)=O)c1 ZINC000616649809 351180357 /nfs/dbraw/zinc/18/03/57/351180357.db2.gz ZHMCICWQWMJXRY-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN CCN1CC[NH2+]C[C@H]1c1cccc(C#N)c1 ZINC000616636681 351127610 /nfs/dbraw/zinc/12/76/10/351127610.db2.gz GSIKVAKNLFOHDG-ZDUSSCGKSA-N 0 0 215.300 1.524 10 30 BDEERN N#CCc1nc2c[nH]cc(Br)c-2n1 ZINC000306866730 351251559 /nfs/dbraw/zinc/25/15/59/351251559.db2.gz OKSYZDNXLWYAIQ-UHFFFAOYSA-N 0 0 237.060 1.786 10 30 BDEERN N#Cc1sc(NCCF)c(C#N)c1N ZINC000306882557 351288185 /nfs/dbraw/zinc/28/81/85/351288185.db2.gz IYULEJDHJAJFSV-UHFFFAOYSA-N 0 0 210.237 1.455 10 30 BDEERN N#C[C@H]1CCC[C@@H]1Nc1ncc(F)cn1 ZINC000379924174 351289078 /nfs/dbraw/zinc/28/90/78/351289078.db2.gz JZJAQRVWOAUSRV-APPZFPTMSA-N 0 0 206.224 1.720 10 30 BDEERN C=C(Br)CNc1c(N)c(C)nn1C ZINC000168188079 351335899 /nfs/dbraw/zinc/33/58/99/351335899.db2.gz GAUHARIKDNIGFP-UHFFFAOYSA-N 0 0 245.124 1.631 10 30 BDEERN Brc1cnn(/N=C/c2ncc[nH]2)c1 ZINC000306965874 351385731 /nfs/dbraw/zinc/38/57/31/351385731.db2.gz NXIPYGWWANZXQP-UUILKARUSA-N 0 0 240.064 1.251 10 30 BDEERN C[C@@H](C#N)C(=O)c1cnn2ccncc12 ZINC000231902731 351452167 /nfs/dbraw/zinc/45/21/67/351452167.db2.gz KMUFGIMVRYZTTI-ZETCQYMHSA-N 0 0 200.201 1.072 10 30 BDEERN CC[C@H](S)C(=O)N1CCOC(C)(C)C1 ZINC000306993761 351410911 /nfs/dbraw/zinc/41/09/11/351410911.db2.gz LOHNBXUZBVQWFR-QMMMGPOBSA-N 0 0 217.334 1.332 10 30 BDEERN C#CCON=c1nc(Cl)[nH]c2c1SCC2 ZINC000307228270 351675811 /nfs/dbraw/zinc/67/58/11/351675811.db2.gz HOCGVJSWJFRMKP-UHFFFAOYSA-N 0 0 241.703 1.755 10 30 BDEERN COc1cc(C#N)ccc1CNC(=O)C(C)C ZINC000725269138 538101547 /nfs/dbraw/zinc/10/15/47/538101547.db2.gz MAPMFXSUUYBJMU-UHFFFAOYSA-N 0 0 232.283 1.839 10 30 BDEERN C=C(Br)Cn1c(C)c(C)[nH]c1=O ZINC000307299610 351918488 /nfs/dbraw/zinc/91/84/88/351918488.db2.gz VGFCMKWNAZILJK-UHFFFAOYSA-N 0 0 231.093 1.702 10 30 BDEERN C#CCc1c(-c2ccccc2)on(C)c1=O ZINC000090628208 187581805 /nfs/dbraw/zinc/58/18/05/187581805.db2.gz YEHVIEGSYHUBFX-UHFFFAOYSA-N 0 0 213.236 1.821 10 30 BDEERN CN(C)c1ccc(N2C[C@@H](C#N)CC2=O)cc1 ZINC000033434035 187593385 /nfs/dbraw/zinc/59/33/85/187593385.db2.gz SZALUKPHHKRTJG-SNVBAGLBSA-N 0 0 229.283 1.629 10 30 BDEERN N#CCCCCOC(=O)c1cc(N)cc(N)c1 ZINC000049579278 187608181 /nfs/dbraw/zinc/60/81/81/187608181.db2.gz DJTJDFPWTWTTCJ-UHFFFAOYSA-N 0 0 233.271 1.702 10 30 BDEERN CCCn1ccnc(N(CCC#N)C2CC2)c1=O ZINC000061760874 187613356 /nfs/dbraw/zinc/61/33/56/187613356.db2.gz FUGXBXKDUNZWGZ-UHFFFAOYSA-N 0 0 246.314 1.536 10 30 BDEERN C[C@H]1C[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235593948 187616670 /nfs/dbraw/zinc/61/66/70/187616670.db2.gz SJYFAPMTCRGKHI-NKWVEPMBSA-N 0 0 218.216 1.682 10 30 BDEERN C=CCNc1ccc([N+](=O)[O-])c2nonc21 ZINC000054614034 187626352 /nfs/dbraw/zinc/62/63/52/187626352.db2.gz VLSDZFFOEZOBQD-UHFFFAOYSA-N 0 0 220.188 1.729 10 30 BDEERN CC(C)(C)C#CC[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000300923793 363150109 /nfs/dbraw/zinc/15/01/09/363150109.db2.gz ZWNSOSONAMQZGI-JTQLQIEISA-N 0 0 209.289 1.585 10 30 BDEERN Cc1cc(C(=O)C2=CCCCO2)nn1C ZINC000300837832 352576940 /nfs/dbraw/zinc/57/69/40/352576940.db2.gz GGHOUEAQSNGVPT-UHFFFAOYSA-N 0 0 206.245 1.606 10 30 BDEERN CC#CCC[N@@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000307484517 352620149 /nfs/dbraw/zinc/62/01/49/352620149.db2.gz AVLMLIOLJXLKIB-GHMZBOCLSA-N 0 0 209.289 1.585 10 30 BDEERN COc1ccc(Cl)cc1N/C(N)=N/O ZINC000052833152 353108681 /nfs/dbraw/zinc/10/86/81/353108681.db2.gz HCOWRCBBVSZDMV-UHFFFAOYSA-N 0 0 215.640 1.464 10 30 BDEERN N#Cc1cc(N[C@@H]2CCCCC[C@H]2O)ncn1 ZINC000383438301 353081762 /nfs/dbraw/zinc/08/17/62/353081762.db2.gz FXYXPBLODHAWJB-GHMZBOCLSA-N 0 0 232.287 1.454 10 30 BDEERN CC(C)[C@H]1CCO[C@H]1C(=O)N(CC#N)C1CC1 ZINC000329708645 535202975 /nfs/dbraw/zinc/20/29/75/535202975.db2.gz MMOZKURHCMIIEW-VXGBXAGGSA-N 0 0 236.315 1.562 10 30 BDEERN C=CCNC(=O)CSc1ccc(N)cc1 ZINC000016970600 166372220 /nfs/dbraw/zinc/37/22/20/166372220.db2.gz YNXIVESXPUEXPQ-UHFFFAOYSA-N 0 0 222.313 1.663 10 30 BDEERN C#CC[C@H](C)Nc1cn[nH]c(=O)c1Cl ZINC000127306845 353265902 /nfs/dbraw/zinc/26/59/02/353265902.db2.gz DWRMLNXRUYVXSO-LURJTMIESA-N 0 0 211.652 1.247 10 30 BDEERN N#Cc1cnc2ccc(F)cc2c1OCCO ZINC000053994713 188258692 /nfs/dbraw/zinc/25/86/92/188258692.db2.gz DYEQEIMQUKOZGE-UHFFFAOYSA-N 0 0 232.214 1.617 10 30 BDEERN C=CCCC(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000171089977 188252144 /nfs/dbraw/zinc/25/21/44/188252144.db2.gz RPIGEKWDRHYXIR-NSHDSACASA-N 0 0 208.305 1.259 10 30 BDEERN CC(C)(C)OC(=O)N=C(N)c1ccccn1 ZINC000082538221 188270830 /nfs/dbraw/zinc/27/08/30/188270830.db2.gz JUXOMEICKCCIFA-UHFFFAOYSA-N 0 0 221.260 1.722 10 30 BDEERN CC#CC[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000013588589 188280223 /nfs/dbraw/zinc/28/02/23/188280223.db2.gz DHJDFHOSKBYZPS-VIFPVBQESA-N 0 0 211.261 1.492 10 30 BDEERN Cc1ncsc1C(=O)N1CCC(=NO)CC1 ZINC000019423981 188280846 /nfs/dbraw/zinc/28/08/46/188280846.db2.gz BUEKMUBENPYKCE-UHFFFAOYSA-N 0 0 239.300 1.518 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)Nc1ccc(N)cc1C#N ZINC000036737831 188286382 /nfs/dbraw/zinc/28/63/82/188286382.db2.gz DDTJEKYJLQTGMW-XVKPBYJWSA-N 0 0 215.256 1.735 10 30 BDEERN CC[C@H](CC=O)NC(=O)OC(C)(C)C ZINC000038325302 188290947 /nfs/dbraw/zinc/29/09/47/188290947.db2.gz VEVHRUHHMAZBRX-MRVPVSSYSA-N 0 0 201.266 1.879 10 30 BDEERN N#CCC[S@](=O)Cc1nc2ccccc2[nH]1 ZINC000082299757 188293564 /nfs/dbraw/zinc/29/35/64/188293564.db2.gz XTFBBRWFWMZMEM-MRXNPFEDSA-N 0 0 233.296 1.725 10 30 BDEERN N#Cc1cccc(CNc2ncc(N)cn2)c1 ZINC000051667536 188299621 /nfs/dbraw/zinc/29/96/21/188299621.db2.gz MZHUVBKFNISVLJ-UHFFFAOYSA-N 0 0 225.255 1.543 10 30 BDEERN N#CC=C1NS(=O)(=O)c2ccccc21 ZINC000063046427 188304003 /nfs/dbraw/zinc/30/40/03/188304003.db2.gz SPVYYXHICGUGHQ-UHFFFAOYSA-N 0 0 206.226 1.092 10 30 BDEERN Cn1ncc(C#N)c1C(=O)C(F)(F)F ZINC000075855178 188308999 /nfs/dbraw/zinc/30/89/99/188308999.db2.gz YUXQLPWMAFSYCT-UHFFFAOYSA-N 0 0 203.123 1.037 10 30 BDEERN Cc1nnc(Sc2ccncn2)c(C#N)c1C ZINC000104187620 188324001 /nfs/dbraw/zinc/32/40/01/188324001.db2.gz AMVWUDNGKPWNGT-UHFFFAOYSA-N 0 0 243.295 1.906 10 30 BDEERN CC(C)(C)n1nc(Br)c(C#N)c1N ZINC000091692018 188318841 /nfs/dbraw/zinc/31/88/41/188318841.db2.gz LKKZABQMNDQZKI-UHFFFAOYSA-N 0 0 243.108 1.854 10 30 BDEERN N#C[C@@H]1CC(=O)N(CCc2cccs2)C1 ZINC000011893981 188340512 /nfs/dbraw/zinc/34/05/12/188340512.db2.gz LPAVYSAAOYSRGX-VIFPVBQESA-N 0 0 220.297 1.663 10 30 BDEERN N#C[C@]1(N)CCOC2(CCSCC2)C1 ZINC000082372395 188350945 /nfs/dbraw/zinc/35/09/45/188350945.db2.gz OMQQVBKONRXYGK-VIFPVBQESA-N 0 0 212.318 1.284 10 30 BDEERN CC(C)N(CCCO)C(=O)C#Cc1ccccc1 ZINC000038098636 188354719 /nfs/dbraw/zinc/35/47/19/188354719.db2.gz ARTZFYZLLOUPNS-UHFFFAOYSA-N 0 0 245.322 1.658 10 30 BDEERN Cn1cc(CN[C@H]2CCC[C@@H]2C#N)cn1 ZINC000054826274 188355021 /nfs/dbraw/zinc/35/50/21/188355021.db2.gz CJHJSVPHRKNBQN-MNOVXSKESA-N 0 0 204.277 1.202 10 30 BDEERN CC#CCN1CCO[C@H](c2cnn(CC)c2)C1 ZINC000190749693 353411798 /nfs/dbraw/zinc/41/17/98/353411798.db2.gz SRWDLVGREGQEJN-ZDUSSCGKSA-N 0 0 233.315 1.300 10 30 BDEERN C=C[C@@](C)(CC)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000135043832 353527662 /nfs/dbraw/zinc/52/76/62/353527662.db2.gz LPDBSXGANWMXED-GWCFXTLKSA-N 0 0 248.330 1.311 10 30 BDEERN Fc1cccc(Cl)c1/C=N\n1cnnc1 ZINC000000135891 180999240 /nfs/dbraw/zinc/99/92/40/180999240.db2.gz FGEGMQUHJSYFEC-CPSFFCFKSA-N 0 0 224.626 1.953 10 30 BDEERN CC(C)[C@H](S)C(=O)NN1CCCCC1 ZINC000232737168 353755880 /nfs/dbraw/zinc/75/58/80/353755880.db2.gz JJLJSTVJOYJOEI-VIFPVBQESA-N 0 0 216.350 1.458 10 30 BDEERN N#CC1(N2CCCC2)CCC2(CC1)OCCO2 ZINC000031819586 181029278 /nfs/dbraw/zinc/02/92/78/181029278.db2.gz PBAVRHZEIQSWLN-UHFFFAOYSA-N 0 0 236.315 1.662 10 30 BDEERN N#CCCN(C(=O)c1cc(F)ccc1N)C1CC1 ZINC000038099532 181037276 /nfs/dbraw/zinc/03/72/76/181037276.db2.gz KFMRMICVIYIFGO-UHFFFAOYSA-N 0 0 247.273 1.926 10 30 BDEERN N#CCN(CC#N)Cc1ccc(N)c([N+](=O)[O-])c1 ZINC000050792959 181040656 /nfs/dbraw/zinc/04/06/56/181040656.db2.gz GFXSLBUEHAVWRL-UHFFFAOYSA-N 0 0 245.242 1.026 10 30 BDEERN N#CCNC(=O)CNc1ccc(F)cc1F ZINC000020053302 181042637 /nfs/dbraw/zinc/04/26/37/181042637.db2.gz QVHHVMOKDDMGMO-UHFFFAOYSA-N 0 0 225.198 1.016 10 30 BDEERN N#CCS(=O)(=O)Cc1cccc(Cl)c1 ZINC000058254937 181044311 /nfs/dbraw/zinc/04/43/11/181044311.db2.gz CAMUAAKKFVVVQF-UHFFFAOYSA-N 0 0 229.688 1.778 10 30 BDEERN N#C[C@@H](NC[C@H]1CCCO1)c1ccc(O)cc1 ZINC000037940098 181057541 /nfs/dbraw/zinc/05/75/41/181057541.db2.gz IZPGERLUCCCGFJ-CHWSQXEVSA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@@H](C(=O)N1CCCOCC1)c1ccccc1 ZINC000061920826 181054359 /nfs/dbraw/zinc/05/43/59/181054359.db2.gz NBUYDPYLRNZNHH-CYBMUJFWSA-N 0 0 244.294 1.543 10 30 BDEERN N#C[C@@H](N)CCOc1ccc([N+](=O)[O-])c(F)c1 ZINC000062449859 181055733 /nfs/dbraw/zinc/05/57/33/181055733.db2.gz AVAHOTKGEGKHHI-ZETCQYMHSA-N 0 0 239.206 1.354 10 30 BDEERN N#C[C@H](Cc1ccccc1)C(=O)NC1CC1 ZINC000044808793 181063948 /nfs/dbraw/zinc/06/39/48/181063948.db2.gz SVFIOFXBJRTBKH-NSHDSACASA-N 0 0 214.268 1.647 10 30 BDEERN N#C[C@H](N)COc1ccccc1Br ZINC000019665760 181064844 /nfs/dbraw/zinc/06/48/44/181064844.db2.gz FVJIUYCUXRTAPB-ZETCQYMHSA-N 0 0 241.088 1.679 10 30 BDEERN C=C[C@H](N[C@H](C)c1ncc(C)o1)C(=O)OC ZINC000301018555 363296784 /nfs/dbraw/zinc/29/67/84/363296784.db2.gz IWQRZGSSXGQHMA-BDAKNGLRSA-N 0 0 224.260 1.361 10 30 BDEERN N#C[C@H](C(=O)N[C@H]1CCCOC1)c1ccccc1 ZINC000103964607 181062390 /nfs/dbraw/zinc/06/23/90/181062390.db2.gz TYNISXPHOMPYOG-STQMWFEESA-N 0 0 244.294 1.589 10 30 BDEERN N#C[C@H](C(=O)NC1CCOCC1)c1ccccc1 ZINC000061614585 181062683 /nfs/dbraw/zinc/06/26/83/181062683.db2.gz LMWRGOLCTMAQET-ZDUSSCGKSA-N 0 0 244.294 1.589 10 30 BDEERN N#Cc1c(Cl)nsc1N[C@H]1CCC[C@H]1O ZINC000301962292 181075418 /nfs/dbraw/zinc/07/54/18/181075418.db2.gz RJVNYDSHEPRZCH-NKWVEPMBSA-N 0 0 243.719 1.993 10 30 BDEERN N#Cc1c(Cl)cccc1-n1ccc(N)n1 ZINC000052907539 181073780 /nfs/dbraw/zinc/07/37/80/181073780.db2.gz FZWIGFSPGQHCAQ-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN N#C[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 ZINC000011894433 181067184 /nfs/dbraw/zinc/06/71/84/181067184.db2.gz IBXSWTYEPHKFMS-SSDOTTSWSA-N 0 0 222.194 1.841 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1cccnc1 ZINC000057490882 181068791 /nfs/dbraw/zinc/06/87/91/181068791.db2.gz XZUSJAOTTANMLM-SNVBAGLBSA-N 0 0 201.229 1.210 10 30 BDEERN N#C[C@H]1Cc2cc(Cl)ccc2NC1=O ZINC000011983819 181070905 /nfs/dbraw/zinc/07/09/05/181070905.db2.gz CPCPRLVDTWNALH-SSDOTTSWSA-N 0 0 206.632 1.974 10 30 BDEERN N#Cc1cc(Br)c2c(n1)NC(=O)C2 ZINC000044700212 181082201 /nfs/dbraw/zinc/08/22/01/181082201.db2.gz RTYDYZPPTQNIOB-UHFFFAOYSA-N 0 0 238.044 1.210 10 30 BDEERN N#Cc1cc(N)cnc1NCCCn1ccnc1 ZINC000037758923 181088997 /nfs/dbraw/zinc/08/89/97/181088997.db2.gz FXROSUKPDSLSBH-UHFFFAOYSA-N 0 0 242.286 1.234 10 30 BDEERN N#Cc1cc(N)cnc1Sc1ncccn1 ZINC000037759430 181089773 /nfs/dbraw/zinc/08/97/73/181089773.db2.gz SUMVBOCSWFDONU-UHFFFAOYSA-N 0 0 229.268 1.477 10 30 BDEERN N#Cc1ccc(C(=O)NC[C@H]2CCC[C@H]2O)cc1 ZINC000089161434 181100398 /nfs/dbraw/zinc/10/03/98/181100398.db2.gz FZKMMBGKSKXFSO-CHWSQXEVSA-N 0 0 244.294 1.449 10 30 BDEERN N#Cc1ccc(Br)cc1CO ZINC000091297299 181096365 /nfs/dbraw/zinc/09/63/65/181096365.db2.gz DHXQZJIIEUTWNM-UHFFFAOYSA-N 0 0 212.046 1.813 10 30 BDEERN N#Cc1ccc(NCc2cnccn2)cc1 ZINC000054765518 181124291 /nfs/dbraw/zinc/12/42/91/181124291.db2.gz ROBDBUSKTBGJFB-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1ccc(N[C@H]2CCCC[C@H]2O)c(N)c1 ZINC000051999710 181126099 /nfs/dbraw/zinc/12/60/99/181126099.db2.gz OKOWOLJRAUTVRO-QWHCGFSZSA-N 0 0 231.299 1.856 10 30 BDEERN N#Cc1ccc(OCCF)c([N+](=O)[O-])c1 ZINC000034450150 181128023 /nfs/dbraw/zinc/12/80/23/181128023.db2.gz PNUPULQCRXBBOW-UHFFFAOYSA-N 0 0 210.164 1.815 10 30 BDEERN N#Cc1ccc(NC[C@H]2CCOC2)c(N)c1 ZINC000061146734 181123434 /nfs/dbraw/zinc/12/34/34/181123434.db2.gz UIJGXTNCYZONEI-SNVBAGLBSA-N 0 0 217.272 1.589 10 30 BDEERN NC(=NO)c1nccc2ccc(Cl)cc21 ZINC000521401517 259455746 /nfs/dbraw/zinc/45/57/46/259455746.db2.gz VGIOGDSVOUUPOC-UHFFFAOYSA-N 0 0 221.647 1.983 10 30 BDEERN N#Cc1ccc([C@H](C#N)NC[C@@H]2CCCO2)cc1 ZINC000037940049 181130460 /nfs/dbraw/zinc/13/04/60/181130460.db2.gz JZRGJIBCDAIYHO-KBPBESRZSA-N 0 0 241.294 1.892 10 30 BDEERN N#Cc1ccc2[nH]c3c(c2c1)C[C@H](O)CC3 ZINC000022009259 181131072 /nfs/dbraw/zinc/13/10/72/181131072.db2.gz RIFWESKUOISRKX-SECBINFHSA-N 0 0 212.252 1.889 10 30 BDEERN N#Cc1cccc(NC[C@H]2CCC[C@H]2O)n1 ZINC000084233060 181141478 /nfs/dbraw/zinc/14/14/78/181141478.db2.gz XNGVKMBOSYSWDJ-MWLCHTKSSA-N 0 0 217.272 1.526 10 30 BDEERN N#Cc1ccccc1-n1nnc2cccnc21 ZINC000082289266 181143996 /nfs/dbraw/zinc/14/39/96/181143996.db2.gz WQWAOZLIKZNJDK-UHFFFAOYSA-N 0 0 221.223 1.687 10 30 BDEERN N#Cc1cccc2sc(C(=O)N=C(N)N)cc21 ZINC000013981584 181144156 /nfs/dbraw/zinc/14/41/56/181144156.db2.gz WGKIDCRTLNUROQ-UHFFFAOYSA-N 0 0 244.279 1.187 10 30 BDEERN N#Cc1ccccc1Oc1ncc(N)cn1 ZINC000040455989 181150224 /nfs/dbraw/zinc/15/02/24/181150224.db2.gz IMUFDHHYIGABDD-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1cnc(-c2ccc(F)cc2)nc1N ZINC000058038623 181161322 /nfs/dbraw/zinc/16/13/22/181161322.db2.gz HTAQXJABJQAHKX-UHFFFAOYSA-N 0 0 214.203 1.737 10 30 BDEERN N#Cc1ncccc1CN1CCO[C@@H]2CCC[C@@H]21 ZINC000061664543 181170691 /nfs/dbraw/zinc/17/06/91/181170691.db2.gz QQQDUAADVLQDNK-UONOGXRCSA-N 0 0 243.310 1.707 10 30 BDEERN N#Cc1ncccc1CNCc1ccccn1 ZINC000061657095 181170722 /nfs/dbraw/zinc/17/07/22/181170722.db2.gz DNYBFTASZBCBGU-UHFFFAOYSA-N 0 0 224.267 1.638 10 30 BDEERN N#Cc1nccnc1NC1CCC(O)CC1 ZINC000054376970 181174119 /nfs/dbraw/zinc/17/41/19/181174119.db2.gz GYYIEYXYVFPDTO-UHFFFAOYSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1nccnc1-n1ncc2ccc(N)cc21 ZINC000054378879 181173370 /nfs/dbraw/zinc/17/33/70/181173370.db2.gz DHGUMUASDSZCDN-UHFFFAOYSA-N 0 0 236.238 1.269 10 30 BDEERN N#Cc1nnn(Cc2ccccc2Cl)c1N ZINC000045921030 181177155 /nfs/dbraw/zinc/17/71/55/181177155.db2.gz SYGJSPBFTBJSRS-UHFFFAOYSA-N 0 0 233.662 1.434 10 30 BDEERN [NH2+]=C(NCC(=O)[O-])NC1CCCCCCC1 ZINC000027866019 181180190 /nfs/dbraw/zinc/18/01/90/181180190.db2.gz IRMWAVFGHXPRRI-UHFFFAOYSA-N 0 0 227.308 1.088 10 30 BDEERN N/C(=N\O)c1ccc(Cn2cccn2)cc1 ZINC000019513650 181180855 /nfs/dbraw/zinc/18/08/55/181180855.db2.gz HOJCQLNZQFUNAE-UHFFFAOYSA-N 0 0 216.244 1.026 10 30 BDEERN N/C(=N\O)c1ccccc1OCC(F)(F)F ZINC000019509233 181180972 /nfs/dbraw/zinc/18/09/72/181180972.db2.gz IIECGCZGXUUCHL-UHFFFAOYSA-N 0 0 234.177 1.722 10 30 BDEERN N/C(=N\O)c1ccnc(OCc2ccccc2)c1 ZINC000019514888 181180974 /nfs/dbraw/zinc/18/09/74/181180974.db2.gz WXTFLOMNLKUYTJ-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(COc1ccc2c(c1)CCC2)=N\O ZINC000020297064 181183705 /nfs/dbraw/zinc/18/37/05/181183705.db2.gz BDPMKMWSNUJVTJ-UHFFFAOYSA-N 0 0 206.245 1.301 10 30 BDEERN N/C(Cc1ccc(NC(=O)C2CCC2)cc1)=N\O ZINC000051605500 181184146 /nfs/dbraw/zinc/18/41/46/181184146.db2.gz CFTMJKBMUUINTK-UHFFFAOYSA-N 0 0 247.298 1.714 10 30 BDEERN N/C(Cc1ccc(F)c(Br)c1)=N\O ZINC000019263051 181184674 /nfs/dbraw/zinc/18/46/74/181184674.db2.gz GITWTQMOUSZIRL-UHFFFAOYSA-N 0 0 247.067 1.877 10 30 BDEERN N/C(=N\O)c1ccccc1Sc1nc[nH]n1 ZINC000020076947 181181763 /nfs/dbraw/zinc/18/17/63/181181763.db2.gz ZREJODCUTIFHML-UHFFFAOYSA-N 0 0 235.272 1.050 10 30 BDEERN N/C(CCOc1ccc(F)cc1[N+](=O)[O-])=N\O ZINC000052065355 181182666 /nfs/dbraw/zinc/18/26/66/181182666.db2.gz RRJVIDBXVPPPCE-UHFFFAOYSA-N 0 0 243.194 1.249 10 30 BDEERN N/C(CCOc1cccc2cccnc21)=N\O ZINC000020297067 181182883 /nfs/dbraw/zinc/18/28/83/181182883.db2.gz RWXBDMQINPMBAM-UHFFFAOYSA-N 0 0 231.255 1.750 10 30 BDEERN NN=C(N)c1cccc(C(F)(F)F)c1F ZINC000075851339 181183504 /nfs/dbraw/zinc/18/35/04/181183504.db2.gz JYXWDPIVDTVSQD-UHFFFAOYSA-N 0 0 221.157 1.424 10 30 BDEERN C#CCCCn1cnc(Cl)c(Cl)c1=O ZINC000166303734 355382300 /nfs/dbraw/zinc/38/23/00/355382300.db2.gz SIYUQOYZEFATGV-UHFFFAOYSA-N 0 0 231.082 1.964 10 30 BDEERN COC(=O)c1ccc(CC#N)cc1OC ZINC000034502445 355841495 /nfs/dbraw/zinc/84/14/95/355841495.db2.gz XRPRMKLRYZRKLP-UHFFFAOYSA-N 0 0 205.213 1.548 10 30 BDEERN CN1CCN(C(=O)[C@H]2CCCC2(C)C)C[C@@H]1C#N ZINC000336508862 134148899 /nfs/dbraw/zinc/14/88/99/134148899.db2.gz JPTRBRNVQRUWCC-NWDGAFQWSA-N 0 0 249.358 1.479 10 30 BDEERN C[C@@H](NC(=O)C#Cc1ccccc1)[C@@H]1CCCO1 ZINC000020502727 134155365 /nfs/dbraw/zinc/15/53/65/134155365.db2.gz AZLIJMUIXRMREX-OCCSQVGLSA-N 0 0 243.306 1.722 10 30 BDEERN COC(=O)C#Cc1ccc(N)cc1Cl ZINC000675078145 538514882 /nfs/dbraw/zinc/51/48/82/538514882.db2.gz BPGVNKMGIWUQTL-UHFFFAOYSA-N 0 0 209.632 1.447 10 30 BDEERN C#Cc1ccccc1NC(=O)[C@@H]1CCOC1 ZINC000675078493 538516678 /nfs/dbraw/zinc/51/66/78/538516678.db2.gz HBRQWWDAVGAQPD-LLVKDONJSA-N 0 0 215.252 1.643 10 30 BDEERN COc1ccc(C#CC(=O)OC(C)(C)C)c(N)c1 ZINC000675079859 538518992 /nfs/dbraw/zinc/51/89/92/538518992.db2.gz YIPCHLFILUSMKG-UHFFFAOYSA-N 0 0 247.294 1.971 10 30 BDEERN C=C(C)C(=O)OCCN1CCO[C@]1(C)CC ZINC000031319891 356694650 /nfs/dbraw/zinc/69/46/50/356694650.db2.gz HNIDDMPZRCDQSQ-GFCCVEGCSA-N 0 0 227.304 1.564 10 30 BDEERN COC(=O)[C@]1(C)O[C@]1(C)Cc1ccccc1 ZINC000085658133 538545289 /nfs/dbraw/zinc/54/52/89/538545289.db2.gz XCHYDONJNPMRPC-OLZOCXBDSA-N 0 0 220.268 1.950 10 30 BDEERN C=C(C(=O)OC)[C@H](OC(C)=O)c1ccccn1 ZINC000034353863 356702556 /nfs/dbraw/zinc/70/25/56/356702556.db2.gz MAGNANJTNPBBMV-NSHDSACASA-N 0 0 235.239 1.415 10 30 BDEERN CC[C@]1(C)C[C@@]2(CCO1)O[C@@]2(C)C(=O)OC ZINC000227198909 538617303 /nfs/dbraw/zinc/61/73/03/538617303.db2.gz RFHUONJISLQMHS-GRYCIOLGSA-N 0 0 228.288 1.666 10 30 BDEERN CC(C)N(CCC#N)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000130351956 325044623 /nfs/dbraw/zinc/04/46/23/325044623.db2.gz ATBZTPJEWPAHPQ-QWRGUYRKSA-N 0 0 224.304 1.705 10 30 BDEERN C#CC[C@H](O)c1ccc(Br)cn1 ZINC000130011893 357139605 /nfs/dbraw/zinc/13/96/05/357139605.db2.gz UEXRRQRZDUWUEU-VIFPVBQESA-N 0 0 226.073 1.901 10 30 BDEERN C#CC[C@@H](O)c1ccc(Br)cn1 ZINC000130012124 357140320 /nfs/dbraw/zinc/14/03/20/357140320.db2.gz UEXRRQRZDUWUEU-SECBINFHSA-N 0 0 226.073 1.901 10 30 BDEERN C[C@@H]1SC[C@@H](/C(N)=N/O)S[C@H]1C ZINC000300026275 357172710 /nfs/dbraw/zinc/17/27/10/357172710.db2.gz IZXMHUKLNJPYLK-ZLUOBGJFSA-N 0 0 206.336 1.358 10 30 BDEERN C[Si](C)(C)C#CCCCOS(C)(=O)=O ZINC000218349866 357269777 /nfs/dbraw/zinc/26/97/77/357269777.db2.gz DXXRBYJXCREFBU-UHFFFAOYSA-N 0 0 234.393 1.624 10 30 BDEERN CC(C)(C)n1cc(CN[C@H]2CCC[C@H]2C#N)nn1 ZINC000232511600 357662975 /nfs/dbraw/zinc/66/29/75/357662975.db2.gz FDNKMYVMPRVPDQ-JQWIXIFHSA-N 0 0 247.346 1.815 10 30 BDEERN CC1CC[NH+](C2CC(C#CC(=O)[O-])C2)CC1 ZINC000685950531 538893770 /nfs/dbraw/zinc/89/37/70/538893770.db2.gz SMAYSTMCJRAKFV-UHFFFAOYSA-N 0 0 221.300 1.585 10 30 BDEERN NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](C=O)C2)cc1 ZINC000054219156 181294205 /nfs/dbraw/zinc/29/42/05/181294205.db2.gz DWVTVNFAVQRAJV-GFCCVEGCSA-N 0 0 246.310 1.196 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCC[C@H]1CCCO ZINC000052763715 358230387 /nfs/dbraw/zinc/23/03/87/358230387.db2.gz BIRKQHJVBJNLJH-QWRGUYRKSA-N 0 0 224.304 1.300 10 30 BDEERN CCOC(=O)/C(C(C)=O)=C1/O[C@H](C)CS1 ZINC000584602990 358261432 /nfs/dbraw/zinc/26/14/32/358261432.db2.gz FEAVLXMEOVXDBR-RQZHNGGBSA-N 0 0 230.285 1.502 10 30 BDEERN CC(=O)OC[C@@]1(C)CC(=O)C=C(C)C1=O ZINC000584607647 358268043 /nfs/dbraw/zinc/26/80/43/358268043.db2.gz YZCGURBQXQLNDT-LLVKDONJSA-N 0 0 210.229 1.044 10 30 BDEERN CC[C@@H](C#C[Si](C)(C)C)OS(C)(=O)=O ZINC000584608443 358269316 /nfs/dbraw/zinc/26/93/16/358269316.db2.gz UQYGXQQIUHQMNR-VIFPVBQESA-N 0 0 234.393 1.622 10 30 BDEERN CO/N=C(\C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000584609590 358271138 /nfs/dbraw/zinc/27/11/38/358271138.db2.gz UECBXBDRYRWSMS-UXBLZVDNSA-N 0 0 239.187 1.873 10 30 BDEERN COCC(=O)/C=C/c1ccc(OC)cc1 ZINC000584609691 358271196 /nfs/dbraw/zinc/27/11/96/358271196.db2.gz WNPBYQIQUCIDHD-ZZXKWVIFSA-N 0 0 206.241 1.924 10 30 BDEERN CCCCOC=CC(=O)[C@H](C)C(=O)OC ZINC000584610125 358272471 /nfs/dbraw/zinc/27/24/71/358272471.db2.gz JWTXQQUYYLFGBF-ORZBULNSSA-N 0 0 214.261 1.695 10 30 BDEERN C=C(C#C/C=C/COC(C)=O)CCCO ZINC000584610082 358272481 /nfs/dbraw/zinc/27/24/81/358272481.db2.gz PHUHCKNVYSOSJO-HWKANZROSA-N 0 0 208.257 1.438 10 30 BDEERN COC(=O)C(=O)/C=C/c1cccc(C)c1 ZINC000584610072 358272497 /nfs/dbraw/zinc/27/24/97/358272497.db2.gz FPSKZRHJXHYVRZ-VOTSOKGWSA-N 0 0 204.225 1.750 10 30 BDEERN N#Cc1cc2c(N)n(-c3ccccc3)nc2cn1 ZINC000584625088 358293602 /nfs/dbraw/zinc/29/36/02/358293602.db2.gz CADBIMLCQBOOFF-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN O=CC1(c2ccc(F)nc2)CCOCC1 ZINC000584625713 358294831 /nfs/dbraw/zinc/29/48/31/358294831.db2.gz QKJVOSKVFHOJRE-UHFFFAOYSA-N 0 0 209.220 1.468 10 30 BDEERN CC1(C)c2ccccc2C(=O)N(O)[C@H]1NO ZINC000584625647 358294905 /nfs/dbraw/zinc/29/49/05/358294905.db2.gz WKERIFCNXOEKFC-SNVBAGLBSA-N 0 0 222.244 1.114 10 30 BDEERN C[C@@H](C#N)NC(=O)N(C)c1cccc(F)c1 ZINC000584630353 358299605 /nfs/dbraw/zinc/29/96/05/358299605.db2.gz YYSBFPZEYOVDNL-QMMMGPOBSA-N 0 0 221.235 1.884 10 30 BDEERN CN(/C=N/S(C)(=O)=O)c1ccccc1 ZINC000584651028 358305700 /nfs/dbraw/zinc/30/57/00/358305700.db2.gz YFORIKGJNLIZBW-CSKARUKUSA-N 0 0 212.274 1.111 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(C=O)cc1 ZINC000584652795 358307600 /nfs/dbraw/zinc/30/76/00/358307600.db2.gz YZRIHSLIRDYGQV-NSHDSACASA-N 0 0 220.224 1.262 10 30 BDEERN O=C1C=C[C@]2(OCC#CCO)CCCCC2=C1 ZINC000584653539 358307753 /nfs/dbraw/zinc/30/77/53/358307753.db2.gz VEIPYJWKQAUAJM-CQSZACIVSA-N 0 0 232.279 1.377 10 30 BDEERN C#CCOC[C@@H]1O[C@H]1c1ccc(F)cc1 ZINC000584657035 358308757 /nfs/dbraw/zinc/30/87/57/358308757.db2.gz UZNNYIVMPKJHLF-RYUDHWBXSA-N 0 0 206.216 1.915 10 30 BDEERN CCCc1cc(C(=O)NCC#N)c(=O)[nH]c1C ZINC000584632253 358314707 /nfs/dbraw/zinc/31/47/07/358314707.db2.gz HPPAPWWYKCBTPP-UHFFFAOYSA-N 0 0 233.271 1.302 10 30 BDEERN Cn1cc(C(F)(F)F)cc(C#N)c1=O ZINC000584633367 358317026 /nfs/dbraw/zinc/31/70/26/358317026.db2.gz HAJXNMIPGGMBED-UHFFFAOYSA-N 0 0 202.135 1.276 10 30 BDEERN C=CC[C@@H](C)[C@@H](C(C)C)S(N)(=O)=O ZINC000584639987 358325400 /nfs/dbraw/zinc/32/54/00/358325400.db2.gz AFQTTWOWBXQKFE-RKDXNWHRSA-N 0 0 205.323 1.512 10 30 BDEERN C[C@@H]1COCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000310069634 358442849 /nfs/dbraw/zinc/44/28/49/358442849.db2.gz YWGJOLICVXPYHS-RHYQMDGZSA-N 0 0 236.315 1.467 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cncc(F)c1 ZINC000124869161 358528252 /nfs/dbraw/zinc/52/82/52/358528252.db2.gz WKQWILKPGRXDJS-LDYMZIIASA-N 0 0 233.246 1.643 10 30 BDEERN C[C@@H](CC#N)NC(=O)c1ncncc1Cl ZINC000175945531 134288996 /nfs/dbraw/zinc/28/89/96/134288996.db2.gz GWRFIUYJPIVEQC-LURJTMIESA-N 0 0 224.651 1.162 10 30 BDEERN CN1CC[C@H](CNC(=O)CC#N)c2ccccc21 ZINC000132630950 358730686 /nfs/dbraw/zinc/73/06/86/358730686.db2.gz LSJBCAFSJIZCGE-LLVKDONJSA-N 0 0 243.310 1.640 10 30 BDEERN Cc1cnn(CCNc2cccnc2C#N)c1 ZINC000231134535 358974129 /nfs/dbraw/zinc/97/41/29/358974129.db2.gz NJVMNWWKQSVSGD-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN CC1(C)OCC[C@@H]1NC(=O)C#CBr ZINC000306190895 359014109 /nfs/dbraw/zinc/01/41/09/359014109.db2.gz MFWXKUUDOIZSLE-ZETCQYMHSA-N 0 0 246.104 1.026 10 30 BDEERN CC[C@H](S)C(=O)N[C@H]1CCSC1 ZINC000306214041 359315029 /nfs/dbraw/zinc/31/50/29/359315029.db2.gz XYHYBPLZLDGJNK-BQBZGAKWSA-N 0 0 205.348 1.317 10 30 BDEERN N#C[C@]1(c2ncc(Cl)cn2)CCOC1 ZINC000306213769 359317001 /nfs/dbraw/zinc/31/70/01/359317001.db2.gz XRODEZUOOVQYHU-SECBINFHSA-N 0 0 209.636 1.312 10 30 BDEERN CC[C@H](S)C(=O)Nc1cncc(F)c1 ZINC000306213773 359317164 /nfs/dbraw/zinc/31/71/64/359317164.db2.gz XRWVHWSTRSJSHP-QMMMGPOBSA-N 0 0 214.265 1.868 10 30 BDEERN N/C(=N/O)NCc1cc(Cl)sc1Cl ZINC000306239830 359408270 /nfs/dbraw/zinc/40/82/70/359408270.db2.gz QKVCPBQJYSXXCE-UHFFFAOYSA-N 0 0 240.115 1.848 10 30 BDEERN CNc1nnc(SC(C)(C)C#N)s1 ZINC000306279563 359507824 /nfs/dbraw/zinc/50/78/24/359507824.db2.gz HMIPFVVMIZMYLR-UHFFFAOYSA-N 0 0 214.319 1.974 10 30 BDEERN CC1(C)CC[C@@H]1NC(=O)C#CBr ZINC000306296534 359541595 /nfs/dbraw/zinc/54/15/95/359541595.db2.gz DSARRZFSXISJOY-ZETCQYMHSA-N 0 0 230.105 1.647 10 30 BDEERN C=CCN[C@@H](C#N)CNC(=O)OC(C)(C)C ZINC000226222821 359584586 /nfs/dbraw/zinc/58/45/86/359584586.db2.gz OFGCLVQCEZFQMF-VIFPVBQESA-N 0 0 225.292 1.179 10 30 BDEERN CC#CCOC(=O)C1(Br)CCC1 ZINC000306449383 360015720 /nfs/dbraw/zinc/01/57/20/360015720.db2.gz LWGSUXNZAKMJSW-UHFFFAOYSA-N 0 0 231.089 1.871 10 30 BDEERN C=C(C)[C@@H](O)c1c(Br)nnn1C ZINC000306457543 360047088 /nfs/dbraw/zinc/04/70/88/360047088.db2.gz VNAMZKFCLIFTCP-ZCFIWIBFSA-N 0 0 232.081 1.187 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)n(C)n1 ZINC000090121403 360057827 /nfs/dbraw/zinc/05/78/27/360057827.db2.gz YDASCWMPCVVBHW-ZJUUUORDSA-N 0 0 232.287 1.151 10 30 BDEERN COc1ncc([C@H]2CC(=O)C=CO2)s1 ZINC000306482610 360156048 /nfs/dbraw/zinc/15/60/48/360156048.db2.gz DTMBMJLROGEPPD-SSDOTTSWSA-N 0 0 211.242 1.696 10 30 BDEERN C#CCCN1C(=O)c2cscc2C1=O ZINC000306562683 360438889 /nfs/dbraw/zinc/43/88/89/360438889.db2.gz OQKKJISBIIMDKR-UHFFFAOYSA-N 0 0 205.238 1.367 10 30 BDEERN C=CCNc1nc(SC)ncc1C#N ZINC000306543135 360411562 /nfs/dbraw/zinc/41/15/62/360411562.db2.gz ROSGPILUZCZESM-UHFFFAOYSA-N 0 0 206.274 1.668 10 30 BDEERN C=C[C@@H](C)NN1CCSCC[C@H]1C ZINC000306583183 360482313 /nfs/dbraw/zinc/48/23/13/360482313.db2.gz CYKYCUAOBUQIQA-NXEZZACHSA-N 0 0 200.351 1.893 10 30 BDEERN CC(C)(C)[S@](=O)/N=C/c1ccncc1 ZINC000306575209 360464087 /nfs/dbraw/zinc/46/40/87/360464087.db2.gz JAXYALBHYGKVJX-BCNIOPEESA-N 0 0 210.302 1.963 10 30 BDEERN O=CC[C@@]1(O)CCO[C@H](C(F)(F)F)C1 ZINC000306611220 360793292 /nfs/dbraw/zinc/79/32/92/360793292.db2.gz FWDJWBJQWQMSTN-NKWVEPMBSA-N 0 0 212.167 1.048 10 30 BDEERN NC(=S)N/N=C1\C=Cc2ccccc2C1=O ZINC000100450554 181317986 /nfs/dbraw/zinc/31/79/86/181317986.db2.gz XOPQPXXAHRNMCF-UKTHLTGXSA-N 0 0 231.280 1.085 10 30 BDEERN COC(=O)Cc1cc(Cl)ccc1C#N ZINC000238387480 360988989 /nfs/dbraw/zinc/98/89/89/360988989.db2.gz UWYVQGCZVVMEJO-UHFFFAOYSA-N 0 0 209.632 1.927 10 30 BDEERN COc1cc(C#N)c(OC(F)(F)F)cn1 ZINC000238463670 361086752 /nfs/dbraw/zinc/08/67/52/361086752.db2.gz XEVKKXQDBGPVSQ-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#Cc1cc(C=O)ncc1OC(F)(F)F ZINC000238540583 361141319 /nfs/dbraw/zinc/14/13/19/361141319.db2.gz JYHDZRIIZRGILC-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN C1C[C@@H](NN=C2CCOCC2)CS1 ZINC000306619227 361194198 /nfs/dbraw/zinc/19/41/98/361194198.db2.gz UTHVYJWKDLIXGC-SECBINFHSA-N 0 0 200.307 1.248 10 30 BDEERN COCCN(CC#N)C(=O)OC(C)(C)C ZINC000306622058 361234217 /nfs/dbraw/zinc/23/42/17/361234217.db2.gz CHNWGHJVUUYKHB-UHFFFAOYSA-N 0 0 214.265 1.393 10 30 BDEERN N#Cc1cc(CO)nc(OC(F)(F)F)c1 ZINC000238715189 361371080 /nfs/dbraw/zinc/37/10/80/361371080.db2.gz HDOLWFKBRANOJX-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1cncc(CO)c1OC(F)(F)F ZINC000238729379 361372824 /nfs/dbraw/zinc/37/28/24/361372824.db2.gz HLSPEAAYOPIQII-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N/C(CNc1cccc(Br)c1)=N\O ZINC000070202854 361477618 /nfs/dbraw/zinc/47/76/18/361477618.db2.gz YTSDTXAWVPYZAI-UHFFFAOYSA-N 0 0 244.092 1.607 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)C#CBr)[C@@H]1C ZINC000306640112 361593619 /nfs/dbraw/zinc/59/36/19/361593619.db2.gz OWLOYNQIMQEANZ-BWZBUEFSSA-N 0 0 230.105 1.503 10 30 BDEERN CN[C@](C)(C#N)Cn1ncc(Cl)c1C ZINC000070630503 361682979 /nfs/dbraw/zinc/68/29/79/361682979.db2.gz BOIINBALMMSDSW-SECBINFHSA-N 0 0 212.684 1.347 10 30 BDEERN Cc1nn(C)c(OCC(F)F)c1C#N ZINC000130628317 363847133 /nfs/dbraw/zinc/84/71/33/363847133.db2.gz DDOOUYQFXURKIH-UHFFFAOYSA-N 0 0 201.176 1.244 10 30 BDEERN CCC[C@@H]1CC(=NNC(N)=S)CCO1 ZINC000252664823 364756121 /nfs/dbraw/zinc/75/61/21/364756121.db2.gz PWLYNJCGZMAQNR-MRVPVSSYSA-N 0 0 215.322 1.155 10 30 BDEERN CON(C)C(=O)[C@@H]1C[C@@H]1C#Cc1ccccc1 ZINC000575150618 365222528 /nfs/dbraw/zinc/22/25/28/365222528.db2.gz XYHIDIUVKQCTKV-QWHCGFSZSA-N 0 0 229.279 1.694 10 30 BDEERN CCOC(=O)[C@@]1(CC)OC12CC(OC)C2 ZINC000233697935 541509464 /nfs/dbraw/zinc/50/94/64/541509464.db2.gz JSDVNXCQWKQKNT-BOBPJJCASA-N 0 0 214.261 1.276 10 30 BDEERN C[C@@H](NC(=O)c1cc(C#N)cn1C)[C@@H]1CCCO1 ZINC000081011197 370839540 /nfs/dbraw/zinc/83/95/40/370839540.db2.gz NXMANBSSFYYQDV-SKDRFNHKSA-N 0 0 247.298 1.194 10 30 BDEERN O=S(=O)(CC[C@H]1CO1)c1ccccc1 ZINC000038325476 368326757 /nfs/dbraw/zinc/32/67/57/368326757.db2.gz KIQYSHHJXJOUMS-VIFPVBQESA-N 0 0 212.270 1.249 10 30 BDEERN CNc1cc(-c2ccc(C#N)cc2)nc(N)n1 ZINC000223269382 368365109 /nfs/dbraw/zinc/36/51/09/368365109.db2.gz ZRQSWWIWQUIMIS-UHFFFAOYSA-N 0 0 225.255 1.639 10 30 BDEERN C=C(C)[C@@H]1C=C[C@@](O)(COC(C)=O)CC1 ZINC000196282475 368405769 /nfs/dbraw/zinc/40/57/69/368405769.db2.gz VFVJYMAACGYTMS-NEPJUHHUSA-N 0 0 210.273 1.823 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cc(C#N)cn1C ZINC000081732515 370916279 /nfs/dbraw/zinc/91/62/79/370916279.db2.gz WJGLSNKCVGUKSY-IONNQARKSA-N 0 0 203.245 1.035 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCSC1 ZINC000259737415 370936604 /nfs/dbraw/zinc/93/66/04/370936604.db2.gz FVTFITBXLZGOBK-AXFHLTTASA-N 0 0 238.356 1.938 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCOC1 ZINC000259766619 370941195 /nfs/dbraw/zinc/94/11/95/370941195.db2.gz HQRMJKCRQHKWOA-HBNTYKKESA-N 0 0 222.288 1.221 10 30 BDEERN CC(=O)N[C@@](C)(C#N)Cc1ccccc1F ZINC000584879938 368858413 /nfs/dbraw/zinc/85/84/13/368858413.db2.gz PSLADMKLNPXUAZ-GFCCVEGCSA-N 0 0 220.247 1.787 10 30 BDEERN [O-][N+]1=C2CCC/C(=N/O)C2=NC12CCCCC2 ZINC000253390208 368943399 /nfs/dbraw/zinc/94/33/99/368943399.db2.gz YOOKZHHORPCGRA-ZROIWOOFSA-O 0 0 236.295 1.958 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1ccccn1 ZINC000054237897 369061539 /nfs/dbraw/zinc/06/15/39/369061539.db2.gz WIUYOVQCLSVGBB-LBPRGKRZSA-N 0 0 204.273 1.635 10 30 BDEERN C[C@H](N[C@H]1CCCC[C@@H]1C#N)c1nncn1C ZINC000054828883 369101295 /nfs/dbraw/zinc/10/12/95/369101295.db2.gz DGWCTXXNWGJHRI-AXFHLTTASA-N 0 0 233.319 1.548 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1cscn1 ZINC000260024212 370966142 /nfs/dbraw/zinc/96/61/42/370966142.db2.gz VYARONGHGRVZSI-RKDXNWHRSA-N 0 0 235.312 1.955 10 30 BDEERN COc1cccc(C#N)c1OC[C@@H]1CO1 ZINC000602993619 369867606 /nfs/dbraw/zinc/86/76/06/369867606.db2.gz QPQFUKCQEZJXOZ-VIFPVBQESA-N 0 0 205.213 1.344 10 30 BDEERN CN1CCN(c2ncc(Cl)cc2C#N)CC1 ZINC000409442734 369978072 /nfs/dbraw/zinc/97/80/72/369978072.db2.gz ZULWCNHICAKKEM-UHFFFAOYSA-N 0 0 236.706 1.358 10 30 BDEERN CCc1nc(C#N)cc(NCC[C@@H]2CCCO2)n1 ZINC000308166323 370106131 /nfs/dbraw/zinc/10/61/31/370106131.db2.gz IYNRTJSPVDBIGU-NSHDSACASA-N 0 0 246.314 1.892 10 30 BDEERN N#Cc1ncccc1N[C@H]1CCC[C@@H](O)C1 ZINC000309555584 370229373 /nfs/dbraw/zinc/22/93/73/370229373.db2.gz HJMGPWLYPFTXJD-VHSXEESVSA-N 0 0 217.272 1.669 10 30 BDEERN CC(C)(/C=N/[O-])/[N+](O)=C/c1ccc(F)cc1 ZINC000225411939 370578813 /nfs/dbraw/zinc/57/88/13/370578813.db2.gz IXNLWYIDTJLYKK-PUCXRGNASA-O 0 0 225.243 1.885 10 30 BDEERN Nc1cc(Cl)ccc1/C=C/C(=O)NO ZINC000014980459 181684215 /nfs/dbraw/zinc/68/42/15/181684215.db2.gz CGUYZBKQJPCUDU-DUXPYHPUSA-N 0 0 212.636 1.441 10 30 BDEERN CS(=O)(=O)c1ccc(N)c(C#N)c1Cl ZINC000131857653 371698380 /nfs/dbraw/zinc/69/83/80/371698380.db2.gz DOELRVPRYXMJQN-UHFFFAOYSA-N 0 0 230.676 1.197 10 30 BDEERN Cc1c(N)c(C#N)ccc1C[S@@](C)=O ZINC000131865187 371700270 /nfs/dbraw/zinc/70/02/70/371700270.db2.gz KTPZEUBEVISLQH-AWEZNQCLSA-N 0 0 208.286 1.327 10 30 BDEERN c1ccc2c(c1)OCCCN2C[C@@H]1CO1 ZINC000227605962 371902459 /nfs/dbraw/zinc/90/24/59/371902459.db2.gz PLYZMFOJWGSGDV-SNVBAGLBSA-N 0 0 205.257 1.674 10 30 BDEERN N#C[C@@H]1CNCCN1CC=C(Cl)Cl ZINC000403407258 371995405 /nfs/dbraw/zinc/99/54/05/371995405.db2.gz JVDKASGDABHAGM-SSDOTTSWSA-N 0 0 220.103 1.103 10 30 BDEERN C[C@H](S)C(=O)NC[C@H]1CCSC1 ZINC000228620482 372057377 /nfs/dbraw/zinc/05/73/77/372057377.db2.gz VODMHCVZMKTTSJ-NKWVEPMBSA-N 0 0 205.348 1.174 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000218421605 372110242 /nfs/dbraw/zinc/11/02/42/372110242.db2.gz CZGMWCVKRVRQTB-IJLUTSLNSA-N 0 0 236.315 1.706 10 30 BDEERN C=C(Br)CN1CCC(=O)CC1=O ZINC000133594739 372080193 /nfs/dbraw/zinc/08/01/93/372080193.db2.gz QXAGPCKZFQFEPA-UHFFFAOYSA-N 0 0 232.077 1.087 10 30 BDEERN C[C@H]1Cc2ncn(C[C@H]3CO3)c2C[C@@H]1C ZINC000307103638 372086742 /nfs/dbraw/zinc/08/67/42/372086742.db2.gz ARJTVJQZSSLGIR-GUBZILKMSA-N 0 0 206.289 1.653 10 30 BDEERN N#CC1(CO)CC(Cc2ccncc2)C1 ZINC000606302817 372092312 /nfs/dbraw/zinc/09/23/12/372092312.db2.gz YAGSGMXJDCJQJB-UHFFFAOYSA-N 0 0 202.257 1.536 10 30 BDEERN C#C[C@@H](C)Nc1nc(Cl)nc(N(C)C)n1 ZINC000229335279 372144392 /nfs/dbraw/zinc/14/43/92/372144392.db2.gz RCSIAGSIUSRDKW-ZCFIWIBFSA-N 0 0 225.683 1.025 10 30 BDEERN Cc1[n-]n(-c2ccccc2)c(=O)c1[N+]#N ZINC000032214449 372160700 /nfs/dbraw/zinc/16/07/00/372160700.db2.gz WBXJINNQNVAXMC-VIFPVBQESA-N 0 0 201.209 1.631 10 30 BDEERN C=C[C@H](NN)[C@@H]1SCCS[C@@H]1C ZINC000229730683 372186010 /nfs/dbraw/zinc/18/60/10/372186010.db2.gz IDYQMFVCFGRGEC-GJMOJQLCSA-N 0 0 204.364 1.241 10 30 BDEERN C#C[C@@H](NN)c1cc(Br)ccc1N ZINC000229783787 372195100 /nfs/dbraw/zinc/19/51/00/372195100.db2.gz IWQIISJEGCEBJP-SECBINFHSA-N 0 0 240.104 1.169 10 30 BDEERN C[C@@H](OS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000038293784 372532098 /nfs/dbraw/zinc/53/20/98/372532098.db2.gz YEJPNFDLKAOSRO-MRVPVSSYSA-N 0 0 225.269 1.595 10 30 BDEERN C[C@@H]1CC(C(=O)N[C@@H](C#N)C2CC2)C[C@@H](C)O1 ZINC000179556334 205651286 /nfs/dbraw/zinc/65/12/86/205651286.db2.gz PHCLGUBHACQNBL-LNLATYFQSA-N 0 0 236.315 1.608 10 30 BDEERN C#CCn1cc(Br)cc(C)c1=O ZINC000071517331 374274962 /nfs/dbraw/zinc/27/49/62/374274962.db2.gz XAPNPVSUQNKOKJ-UHFFFAOYSA-N 0 0 226.073 1.552 10 30 BDEERN CCOC(=O)CN(CC)c1ccc(C#N)cc1 ZINC000042559579 170216479 /nfs/dbraw/zinc/21/64/79/170216479.db2.gz JMSXSVKDYKGOGJ-UHFFFAOYSA-N 0 0 232.283 1.948 10 30 BDEERN O=C1COc2ccc(CCS)cc2N1 ZINC000083257135 182769758 /nfs/dbraw/zinc/76/97/58/182769758.db2.gz GPVTXBXTCHNTRM-UHFFFAOYSA-N 0 0 209.270 1.490 10 30 BDEERN O=S(OCC(F)(F)F)OCC(F)(F)F ZINC000005411115 182906715 /nfs/dbraw/zinc/90/67/15/182906715.db2.gz HVNOLEGWKGMONA-UHFFFAOYSA-N 0 0 246.128 1.723 10 30 BDEERN O=[N+]([O-])c1cccc(/C=N\n2cnnc2)c1 ZINC000000062858 182944167 /nfs/dbraw/zinc/94/41/67/182944167.db2.gz FAUGLCGCOYUPKR-XGICHPGQSA-N 0 0 217.188 1.069 10 30 BDEERN CCCN(CC(=O)NC)c1ccc(C#N)cc1N ZINC000042405952 169096680 /nfs/dbraw/zinc/09/66/80/169096680.db2.gz SHNIYELLCGCMNZ-UHFFFAOYSA-N 0 0 246.314 1.103 10 30 BDEERN CCCNC(=O)[C@@H](C)N(CCC#N)CC(C)C ZINC000049800873 169240903 /nfs/dbraw/zinc/24/09/03/169240903.db2.gz UUAXRNUIMFMTBC-GFCCVEGCSA-N 0 0 239.363 1.773 10 30 BDEERN CCCOCc1ccc(OC)c(C#CCO)c1 ZINC000049621837 169310318 /nfs/dbraw/zinc/31/03/18/169310318.db2.gz SWHQHLNRIXMJMO-UHFFFAOYSA-N 0 0 234.295 1.966 10 30 BDEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)C(=O)N1CCCCC1 ZINC000228114806 259635718 /nfs/dbraw/zinc/63/57/18/259635718.db2.gz VBOLISGUSUPEAV-XQQFMLRXSA-N 0 0 249.358 1.669 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000251615003 533039857 /nfs/dbraw/zinc/03/98/57/533039857.db2.gz GIAKIGYRCBKDOI-QJPTWQEYSA-N 0 0 236.315 1.267 10 30 BDEERN CCC1(O)CN(c2cc(C)nc(C)c2C#N)C1 ZINC000157620061 384229443 /nfs/dbraw/zinc/22/94/43/384229443.db2.gz XGNSWHIIGPVYFU-UHFFFAOYSA-N 0 0 231.299 1.531 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(c2ccc(C#N)cc2F)C1 ZINC000335240920 384261014 /nfs/dbraw/zinc/26/10/14/384261014.db2.gz YEUCDPCYPWAGKU-MWLCHTKSSA-N 0 0 234.274 1.904 10 30 BDEERN CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C=O ZINC000075824228 384339783 /nfs/dbraw/zinc/33/97/83/384339783.db2.gz AOVSULZRHILJIN-SSDOTTSWSA-N 0 0 235.230 1.830 10 30 BDEERN C#CCSCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000187982179 384352226 /nfs/dbraw/zinc/35/22/26/384352226.db2.gz JMPABJZRMNQQPR-WDEREUQCSA-N 0 0 241.356 1.284 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ccnc(C#N)c1 ZINC000134558567 384355615 /nfs/dbraw/zinc/35/56/15/384355615.db2.gz JTZABPMEESNPPF-LDYMZIIASA-N 0 0 203.245 1.543 10 30 BDEERN C=CCCC(=O)N1CCC(n2cncn2)CC1 ZINC000102344761 384419349 /nfs/dbraw/zinc/41/93/49/384419349.db2.gz KZGXHFHDGIVUJV-UHFFFAOYSA-N 0 0 234.303 1.408 10 30 BDEERN N#Cc1cc(OC(F)F)c([N+](=O)[O-])cc1[O-] ZINC000575663290 384424906 /nfs/dbraw/zinc/42/49/06/384424906.db2.gz VRHWIYINGIQDJG-UHFFFAOYSA-N 0 0 230.126 1.773 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(OC)c1OC ZINC000260752328 384389786 /nfs/dbraw/zinc/38/97/86/384389786.db2.gz PYFWEKIPVTXMGG-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN CCO[C@]12N=C(C)CC[C@]1(C#N)CCO2 ZINC000135728725 384461972 /nfs/dbraw/zinc/46/19/72/384461972.db2.gz DPKYVDAYUDDCJY-GHMZBOCLSA-N 0 0 208.261 1.862 10 30 BDEERN C[C@@]1(CNc2nccc(C#N)n2)CCCC[C@H]1O ZINC000297528227 384809431 /nfs/dbraw/zinc/80/94/31/384809431.db2.gz PAWKONSXEDODES-YPMHNXCESA-N 0 0 246.314 1.701 10 30 BDEERN N#CCc1ccc([N+](=O)[O-])c(OC(F)F)c1N ZINC000575716326 384872043 /nfs/dbraw/zinc/87/20/43/384872043.db2.gz CCLBHRIFPUUFEF-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1cc(OC(F)F)c(N)cc1O ZINC000575718156 384886372 /nfs/dbraw/zinc/88/63/72/384886372.db2.gz ZLWNQOSUWDIIIZ-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN C[C@@H]1NC(=O)CC[C@@H]1Nc1cccc(F)c1C#N ZINC000281719850 384903301 /nfs/dbraw/zinc/90/33/01/384903301.db2.gz VFWDCBQWWLBDAO-KWQFWETISA-N 0 0 247.273 1.776 10 30 BDEERN Cc1cnn(CCNc2snc(C)c2C#N)c1 ZINC000235961513 384990522 /nfs/dbraw/zinc/99/05/22/384990522.db2.gz DGMKKXRCQRQIMQ-UHFFFAOYSA-N 0 0 247.327 1.940 10 30 BDEERN C[C@H](CNc1ccc(C#N)cn1)[S@](C)=O ZINC000135514315 385165845 /nfs/dbraw/zinc/16/58/45/385165845.db2.gz RKUOIRKZBRFJFX-ANRSDYALSA-N 0 0 223.301 1.132 10 30 BDEERN N#CCCS(=O)(=O)NCC1CCCCC1 ZINC000408193729 134463839 /nfs/dbraw/zinc/46/38/39/134463839.db2.gz UPBPSSZCQPQWMN-UHFFFAOYSA-N 0 0 230.333 1.400 10 30 BDEERN Cn1ncc(NCC#N)c1Br ZINC000575532166 385887272 /nfs/dbraw/zinc/88/72/72/385887272.db2.gz SYHOJSMAOUNTRB-UHFFFAOYSA-N 0 0 215.054 1.118 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CC[C@@H](C)SC1 ZINC000575534068 385893173 /nfs/dbraw/zinc/89/31/73/385893173.db2.gz GUXOCFODNXTXHJ-PRJMDXOYSA-N 0 0 219.375 1.705 10 30 BDEERN Cc1cc(C)nc(SC[C@H](N)C#N)n1 ZINC000051608140 385859972 /nfs/dbraw/zinc/85/99/72/385859972.db2.gz LXMNEOWLQMTACG-MRVPVSSYSA-N 0 0 208.290 1.036 10 30 BDEERN COc1cc(C#C[C@H](C)O)cc(OC)c1 ZINC000095631984 385872316 /nfs/dbraw/zinc/87/23/16/385872316.db2.gz XBWOMCMIGQEPSO-VIFPVBQESA-N 0 0 206.241 1.436 10 30 BDEERN CC[C@H](Nc1cccc(C#N)n1)c1nnc(C)[nH]1 ZINC000301864863 385963680 /nfs/dbraw/zinc/96/36/80/385963680.db2.gz UZHMAMJNMQGMFY-JTQLQIEISA-N 0 0 242.286 1.943 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)NCCCC#N ZINC000408335459 386103211 /nfs/dbraw/zinc/10/32/11/386103211.db2.gz VDNIZUHXJLLXMK-VHSXEESVSA-N 0 0 210.277 1.221 10 30 BDEERN CCO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408335829 386112101 /nfs/dbraw/zinc/11/21/01/386112101.db2.gz WUHBRXSITCCQKJ-VPOLOUISSA-N 0 0 222.288 1.220 10 30 BDEERN C[C@H]1OCC[C@H]1NC(=O)c1ccc(C#N)o1 ZINC000309370271 386181194 /nfs/dbraw/zinc/18/11/94/386181194.db2.gz QAVBVTNVQMGTKX-VXNVDRBHSA-N 0 0 220.228 1.058 10 30 BDEERN N#C[C@@H]1CCC[C@H]1Nc1nc(C2CC2)ns1 ZINC000393803463 386184731 /nfs/dbraw/zinc/18/47/31/386184731.db2.gz UYALMKJTVCYRJZ-DTWKUNHWSA-N 0 0 234.328 1.942 10 30 BDEERN C=CCCN1CCO[C@H](c2cnn(CC)c2)C1 ZINC000190803001 386327699 /nfs/dbraw/zinc/32/76/99/386327699.db2.gz JWULDFHOVBCROP-ZDUSSCGKSA-N 0 0 235.331 1.852 10 30 BDEERN Cn1ccnc1CN[C@H]1CCC[C@@H]1C#N ZINC000061892575 386553335 /nfs/dbraw/zinc/55/33/35/386553335.db2.gz QKSNWHAJJPQXBP-ZJUUUORDSA-N 0 0 204.277 1.202 10 30 BDEERN Cn1nccc1CN[C@@H]1CCC[C@H]1C#N ZINC000061892032 386553479 /nfs/dbraw/zinc/55/34/79/386553479.db2.gz FIIWKQNVNXEZPP-GXSJLCMTSA-N 0 0 204.277 1.202 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(F)c1[N+](=O)[O-] ZINC000575344670 386710114 /nfs/dbraw/zinc/71/01/14/386710114.db2.gz DTLRDCQCRRSKNO-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)c1cc(F)cc(C#N)c1[N+](=O)[O-] ZINC000575344678 386710417 /nfs/dbraw/zinc/71/04/17/386710417.db2.gz HLHHTYAPVQBCKI-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN C=CCN(CCO)c1ccc([N+](=O)[O-])c(C)n1 ZINC000125356496 386800532 /nfs/dbraw/zinc/80/05/32/386800532.db2.gz OOLCPFKWLCRLDK-UHFFFAOYSA-N 0 0 237.259 1.283 10 30 BDEERN COC(=O)c1cc(C#N)cc(O)c1OC(F)F ZINC000575385721 386947948 /nfs/dbraw/zinc/94/79/48/386947948.db2.gz HCEHEMNZTZOTPX-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@@H]1OCCc2ccccc21 ZINC000158437187 533205736 /nfs/dbraw/zinc/20/57/36/533205736.db2.gz YDZZQVBJPKDFTJ-BXUZGUMPSA-N 0 0 243.306 1.828 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(CO)c1CC ZINC000575386223 386945207 /nfs/dbraw/zinc/94/52/07/386945207.db2.gz DETUJKWRVGGMIY-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1c([N+](=O)[O-])ccc(C#N)c1CC(=O)OC ZINC000575389118 386953383 /nfs/dbraw/zinc/95/33/83/386953383.db2.gz ZCHFBASSCRTPGC-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(OC)c1F ZINC000575390446 386956972 /nfs/dbraw/zinc/95/69/72/386956972.db2.gz MEQIOROOGLHQHI-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCc1cc(C#N)cc(CC(=O)OC)c1OC ZINC000575388011 386959205 /nfs/dbraw/zinc/95/92/05/386959205.db2.gz LJOLMQVYGVSNSI-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)c1c(C=O)cc(C#N)cc1[N+](=O)[O-] ZINC000575390779 386960410 /nfs/dbraw/zinc/96/04/10/386960410.db2.gz AEQXEFAUIQIHMO-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)cc1OC ZINC000575390483 386960615 /nfs/dbraw/zinc/96/06/15/386960615.db2.gz PLVBUWXZMCESEI-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(CO)c1C#N ZINC000575391457 386961021 /nfs/dbraw/zinc/96/10/21/386961021.db2.gz YCWOUQWAZVBPLZ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1cc(C=O)cc(OC)c1C#N ZINC000575392582 386961724 /nfs/dbraw/zinc/96/17/24/386961724.db2.gz RQFKRNHSOAMGIY-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1cc(OC)c(C#N)cc1C=O ZINC000575392501 386962058 /nfs/dbraw/zinc/96/20/58/386962058.db2.gz JETVSKGQGGUDCN-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(C=O)c1OC ZINC000575392743 386962352 /nfs/dbraw/zinc/96/23/52/386962352.db2.gz UTWVHFDHPZFSFN-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1c(C#N)c(C=O)ccc1OC ZINC000575392757 386962405 /nfs/dbraw/zinc/96/24/05/386962405.db2.gz XRBNGKJQETZWHB-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(C#N)c1C ZINC000575392444 386966322 /nfs/dbraw/zinc/96/63/22/386966322.db2.gz CJGAAWOEFUAGKZ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(C#N)c1OC ZINC000575392448 386966716 /nfs/dbraw/zinc/96/67/16/386966716.db2.gz CXURPOSTPAIMED-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)c1ccc(C#N)c(OC)c1[N+](=O)[O-] ZINC000575393317 386973878 /nfs/dbraw/zinc/97/38/78/386973878.db2.gz AGSLDXQWGSQJIA-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(C#N)c1OC ZINC000575393842 386991612 /nfs/dbraw/zinc/99/16/12/386991612.db2.gz XHPNGKHKTJVCHX-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1cc(C)cc([N+](=O)[O-])c1C#N ZINC000575394225 386991856 /nfs/dbraw/zinc/99/18/56/386991856.db2.gz IIMVBUBHEHOVRC-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COC(=O)Cc1cc(C#N)c(C)c([N+](=O)[O-])c1 ZINC000575394564 386998240 /nfs/dbraw/zinc/99/82/40/386998240.db2.gz JPYAIKSGSLGHFI-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCc1cc(CO)c(CC(=O)OC)cc1C#N ZINC000575386415 386948825 /nfs/dbraw/zinc/94/88/25/386948825.db2.gz SWMWOELYFZMACH-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CC#CCC(=O)c1c(Br)cnn1C ZINC000575481469 387188722 /nfs/dbraw/zinc/18/87/22/387188722.db2.gz GGIBWMXPKLFAIS-UHFFFAOYSA-N 0 0 241.088 1.779 10 30 BDEERN CC/N=C(/NN)c1ccsc1Br ZINC000575484234 387196438 /nfs/dbraw/zinc/19/64/38/387196438.db2.gz WBNVLCQAWRNHNX-UHFFFAOYSA-N 0 0 248.149 1.740 10 30 BDEERN C[C@H]1CC[C@@](C#N)(NC(=O)OC(C)(C)C)CN1 ZINC000575495880 387311612 /nfs/dbraw/zinc/31/16/12/387311612.db2.gz ASNNDBSZOAZLPY-CABZTGNLSA-N 0 0 239.319 1.545 10 30 BDEERN CC(C)Oc1ccc([C@H](C=O)C(=O)N(C)C)cc1 ZINC000575602523 387370671 /nfs/dbraw/zinc/37/06/71/387370671.db2.gz QAFZZKVNNJKDTO-ZDUSSCGKSA-N 0 0 249.310 1.845 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)CCOC1(C)C ZINC000575497007 387326706 /nfs/dbraw/zinc/32/67/06/387326706.db2.gz RDRDRRVFXYYWEA-LBPRGKRZSA-N 0 0 240.303 1.972 10 30 BDEERN COc1cc([N+](=O)[O-])cc(C)c1CC#N ZINC000575673326 387340688 /nfs/dbraw/zinc/34/06/88/387340688.db2.gz IUUPPRNBJIKNLJ-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN N#CCc1cc(N)c(OC(F)F)cc1[N+](=O)[O-] ZINC000575717981 387423549 /nfs/dbraw/zinc/42/35/49/387423549.db2.gz WCRIUKLLHLYLBU-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN CCOc1cc([N+](=O)[O-])cc(N)c1CC#N ZINC000575718720 387426747 /nfs/dbraw/zinc/42/67/47/387426747.db2.gz XOIUUKUYHLBCGN-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCOc1cc(OC)c(CC#N)cc1N ZINC000575718734 387428948 /nfs/dbraw/zinc/42/89/48/387428948.db2.gz XYAUOSBXXAWZNJ-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN COc1cc([N+](=O)[O-])cc(CC#N)c1N ZINC000575716367 387432055 /nfs/dbraw/zinc/43/20/55/387432055.db2.gz FIHSWXAOGFETPT-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1c(N)cc(OC(F)F)cc1[N+](=O)[O-] ZINC000575716673 387433306 /nfs/dbraw/zinc/43/33/06/387433306.db2.gz HHZJWGVVTNSGCX-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1cc(OC(F)F)cc([N+](=O)[O-])c1N ZINC000575716745 387433599 /nfs/dbraw/zinc/43/35/99/387433599.db2.gz IOODYNVGTKVVFZ-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1cc([N+](=O)[O-])cc(N)c1CC#N ZINC000575716627 387433977 /nfs/dbraw/zinc/43/39/77/387433977.db2.gz IFUWHXNJLAFKBY-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCOc1ccc(N)c(CC#N)c1[N+](=O)[O-] ZINC000575717300 387434943 /nfs/dbraw/zinc/43/49/43/387434943.db2.gz FIXJAWLVJDTZTD-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCOc1c(N)cc([N+](=O)[O-])cc1CC#N ZINC000575717311 387434991 /nfs/dbraw/zinc/43/49/91/387434991.db2.gz FTLZKQXRIMIQQP-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCc1ccc(N)c([N+](=O)[O-])c1CC#N ZINC000575717765 387436868 /nfs/dbraw/zinc/43/68/68/387436868.db2.gz AWYHEWHTOYEDEO-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN C[C@@H](C=O)n1cc(Br)cn1 ZINC000575510349 387394918 /nfs/dbraw/zinc/39/49/18/387394918.db2.gz ARZQJJUEWXJWBD-YFKPBYRVSA-N 0 0 203.039 1.406 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000103356898 387399289 /nfs/dbraw/zinc/39/92/89/387399289.db2.gz DQCKZUOTTVACGV-SECBINFHSA-N 0 0 218.256 1.779 10 30 BDEERN N#CCc1c(N)ccc(Br)c1O ZINC000575714106 387417986 /nfs/dbraw/zinc/41/79/86/387417986.db2.gz KTYSHOGDIPXFQZ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN COC1=C(OC)C(=O)C(C(F)(F)F)=CC1=O ZINC000584623723 387502962 /nfs/dbraw/zinc/50/29/62/387502962.db2.gz CHKUEOZQZOEIAC-UHFFFAOYSA-N 0 0 236.145 1.131 10 30 BDEERN CC[C@H](C=O)[C@@H]1C[C@@H](C)[C@@H]([C@@H]2O[C@H]2OC)O1 ZINC000584659416 387505726 /nfs/dbraw/zinc/50/57/26/387505726.db2.gz OJUCDXGSAUUNHX-HRRXFJGFSA-N 0 0 228.288 1.376 10 30 BDEERN CC[C@H](C=O)[C@@H]1C[C@@H](C)[C@@H]([C@H]2O[C@H]2OC)O1 ZINC000584659420 387505852 /nfs/dbraw/zinc/50/58/52/387505852.db2.gz OJUCDXGSAUUNHX-PQTSNVLCSA-N 0 0 228.288 1.376 10 30 BDEERN COc1cc([N+](=O)[O-])c(C#N)cc1CC#N ZINC000575646993 387880356 /nfs/dbraw/zinc/88/03/56/387880356.db2.gz LXHRAYXLEFJACJ-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN COc1cc(C#N)c([N+](=O)[O-])cc1CC#N ZINC000575649359 387886795 /nfs/dbraw/zinc/88/67/95/387886795.db2.gz REISDOLYJOENTM-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN Cc1cc(C#N)c([N+](=O)[O-])c(CC#N)c1 ZINC000575649786 387887734 /nfs/dbraw/zinc/88/77/34/387887734.db2.gz PHIGBEWMIPWSEJ-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN C=CC[C@@H](C)NC(=O)N[C@H]1CCCn2ncnc21 ZINC000177319548 387916760 /nfs/dbraw/zinc/91/67/60/387916760.db2.gz XBBVOCQWNWWDRJ-ZJUUUORDSA-N 0 0 249.318 1.377 10 30 BDEERN C[C@H]1CN(C(=O)NCCCCC#N)CCS1 ZINC000170884609 388113232 /nfs/dbraw/zinc/11/32/32/388113232.db2.gz NXGHZEBCNXOXBY-JTQLQIEISA-N 0 0 241.360 1.827 10 30 BDEERN C#CCN(C)S(=O)(=O)/C=C\c1ccccc1 ZINC000491707945 388313586 /nfs/dbraw/zinc/31/35/86/388313586.db2.gz MDMOGZLQPPRFLO-LUAWRHEFSA-N 0 0 235.308 1.552 10 30 BDEERN CC(=NNC(N)=S)c1csc(C)n1 ZINC000254823717 388370949 /nfs/dbraw/zinc/37/09/49/388370949.db2.gz XGUNCVAALWPUCI-UHFFFAOYSA-N 0 0 214.319 1.009 10 30 BDEERN Cn1cc(Oc2ccc(C#N)cn2)cn1 ZINC000227940485 388373749 /nfs/dbraw/zinc/37/37/49/388373749.db2.gz NNRKCJQMKITKDO-UHFFFAOYSA-N 0 0 200.201 1.479 10 30 BDEERN Cn1cc(Oc2ncccc2C#N)cn1 ZINC000227940416 388374110 /nfs/dbraw/zinc/37/41/10/388374110.db2.gz FGPURWOFKGVTBS-UHFFFAOYSA-N 0 0 200.201 1.479 10 30 BDEERN C=CCCCCCSC[C@H](O)CO ZINC000236495761 388379396 /nfs/dbraw/zinc/37/93/96/388379396.db2.gz FPAFJWVPANDRBZ-SNVBAGLBSA-N 0 0 204.335 1.819 10 30 BDEERN CC[C@]1(C)C[C@@H]1C(=O)N1CCO[C@@H](C#N)C1 ZINC000246518092 388443023 /nfs/dbraw/zinc/44/30/23/388443023.db2.gz KJBXEQFMMAJSIZ-HOSYDEDBSA-N 0 0 222.288 1.174 10 30 BDEERN CCc1ccc(CC(=O)OC)c(C=O)c1C#N ZINC000575387607 388464162 /nfs/dbraw/zinc/46/41/62/388464162.db2.gz KRBDGXXCWKXVDE-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)c1cc(C#N)cc([N+](=O)[O-])c1C ZINC000575394626 388609591 /nfs/dbraw/zinc/60/95/91/388609591.db2.gz OFONUNQZLQUHOQ-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN O=C(/C=[N+](\[O-])[C@@H]1CCC/C1=N\O)c1ccccc1 ZINC000225402115 388680377 /nfs/dbraw/zinc/68/03/77/388680377.db2.gz SLVXLPNGLOMUOJ-SLQMCABGSA-O 0 0 247.274 1.725 10 30 BDEERN CC(=O)c1ccc(C#N)cc1NC[C@H](C)CO ZINC000302093223 388619705 /nfs/dbraw/zinc/61/97/05/388619705.db2.gz HYTFRBIQJVUDMK-VIFPVBQESA-N 0 0 232.283 1.801 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(F)c1[N+](=O)[O-] ZINC000575344730 388841898 /nfs/dbraw/zinc/84/18/98/388841898.db2.gz ZOLPWQRZDZQYRJ-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN C[C@H]1CC[C@](C#N)(NC(=O)OC(C)(C)C)CN1 ZINC000575495881 388960678 /nfs/dbraw/zinc/96/06/78/388960678.db2.gz ASNNDBSZOAZLPY-JOYOIKCWSA-N 0 0 239.319 1.545 10 30 BDEERN CC(C)(C)OC(=O)NC1(C#N)CSC1 ZINC000575495926 388964222 /nfs/dbraw/zinc/96/42/22/388964222.db2.gz BEZYGNXXYURIRZ-UHFFFAOYSA-N 0 0 214.290 1.520 10 30 BDEERN C[C@H]1CN(c2cccnc2C#N)CCS1 ZINC000135531179 132240365 /nfs/dbraw/zinc/24/03/65/132240365.db2.gz RNUVIELCNJFQIT-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN C=CC[NH+]1CCN(c2ccc(C(=O)[O-])cc2)CC1 ZINC000006855755 132243742 /nfs/dbraw/zinc/24/37/42/132243742.db2.gz WLERFNBOJDBFKD-UHFFFAOYSA-N 0 0 246.310 1.693 10 30 BDEERN N#Cc1ccnc(N2CCC[C@@H](C3CC3)C2)n1 ZINC000333740780 132245501 /nfs/dbraw/zinc/24/55/01/132245501.db2.gz VTPVXLXYMPLYMD-LLVKDONJSA-N 0 0 228.299 1.975 10 30 BDEERN C[C@@H]1CN(c2ccccc2/C(N)=N/O)C[C@@H](C)O1 ZINC000020075732 132329346 /nfs/dbraw/zinc/32/93/46/132329346.db2.gz JSLQOAORXMVBNE-NXEZZACHSA-N 0 0 249.314 1.395 10 30 BDEERN N#Cc1ccc(N2CCC[C@@H](O)C2)c(N)c1 ZINC000035674769 132339008 /nfs/dbraw/zinc/33/90/08/132339008.db2.gz DGCYGDBVXRVLSL-SNVBAGLBSA-N 0 0 217.272 1.102 10 30 BDEERN Cc1cccc(N2CCC(O)CC2)c1C#N ZINC000039109756 132346727 /nfs/dbraw/zinc/34/67/27/132346727.db2.gz ZFAZAAYZCCKSDX-UHFFFAOYSA-N 0 0 216.284 1.828 10 30 BDEERN C[C@@H]1COCCN1c1ccc(N)cc1C#N ZINC000041020906 132348856 /nfs/dbraw/zinc/34/88/56/132348856.db2.gz WHSRZGWMSMYCTA-SECBINFHSA-N 0 0 217.272 1.366 10 30 BDEERN N#Cc1cc(N)ccc1N1CCC[C@@H](O)C1 ZINC000041020846 132349049 /nfs/dbraw/zinc/34/90/49/132349049.db2.gz DOWSSOROOZXMSA-LLVKDONJSA-N 0 0 217.272 1.102 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1c1ccc(C#N)cc1 ZINC000042424984 132351670 /nfs/dbraw/zinc/35/16/70/132351670.db2.gz LVZCWLKQWOPGQE-ZDUSSCGKSA-N 0 0 243.310 1.663 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(N2CCOC[C@@H]2C)c1 ZINC000051578941 132361630 /nfs/dbraw/zinc/36/16/30/132361630.db2.gz IQCVNFAJCUBYFB-JTQLQIEISA-N 0 0 249.314 1.315 10 30 BDEERN C[C@H]1CCCN(c2ccnc(/C(N)=N/O)c2)C1 ZINC000061813578 132387274 /nfs/dbraw/zinc/38/72/74/132387274.db2.gz XJOFNNCWMICTAT-VIFPVBQESA-N 0 0 234.303 1.412 10 30 BDEERN CC(C)CCNC(=O)CN(CCC#N)C1CC1 ZINC000042549375 166844940 /nfs/dbraw/zinc/84/49/40/166844940.db2.gz RJBCXJOYWWVXLN-UHFFFAOYSA-N 0 0 237.347 1.527 10 30 BDEERN Cc1cc(N(C)CC(C)(C)O)c(C#N)c(C)n1 ZINC000157459046 133486829 /nfs/dbraw/zinc/48/68/29/133486829.db2.gz BYTLZTHZIFXSOZ-UHFFFAOYSA-N 0 0 233.315 1.777 10 30 BDEERN C[C@H](C#N)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000088022533 133544792 /nfs/dbraw/zinc/54/47/92/133544792.db2.gz GDDQZUIKCUXMHE-IJLUTSLNSA-N 0 0 208.305 1.525 10 30 BDEERN N#Cc1cnc(N[C@H]2COc3ccccc32)cn1 ZINC000071178203 133643895 /nfs/dbraw/zinc/64/38/95/133643895.db2.gz FBXZKINUZMCUJA-NSHDSACASA-N 0 0 238.250 1.894 10 30 BDEERN C#C[C@@H](C)NC(=O)C1CCC(C(=O)OC)CC1 ZINC000185998931 133674811 /nfs/dbraw/zinc/67/48/11/133674811.db2.gz LYLRKCSSPWLILQ-KPPDAEKUSA-N 0 0 237.299 1.104 10 30 BDEERN CC(=O)N1CCN([C@@H](C)C#N)CC12CCCCC2 ZINC000335823107 133928789 /nfs/dbraw/zinc/92/87/89/133928789.db2.gz CMIZWSNXDUKIFO-LBPRGKRZSA-N 0 0 249.358 1.765 10 30 BDEERN CN1CCN(C(=O)C2CCCCC2)C[C@@H]1C#N ZINC000336060671 134068741 /nfs/dbraw/zinc/06/87/41/134068741.db2.gz VHJCKEYOCNMIKN-LBPRGKRZSA-N 0 0 235.331 1.233 10 30 BDEERN C[C@H]1c2ccccc2O[C@H]1C(=O)N(C)CCC#N ZINC000117765895 134221620 /nfs/dbraw/zinc/22/16/20/134221620.db2.gz FKLRFDIJPDDSBP-GXFFZTMASA-N 0 0 244.294 1.923 10 30 BDEERN C=C(C)CN(C)Cc1nnc(C)n1CC ZINC000181291961 134335125 /nfs/dbraw/zinc/33/51/25/134335125.db2.gz HFOCTNMUTIZBGC-UHFFFAOYSA-N 0 0 208.309 1.614 10 30 BDEERN C[C@@H](C#N)N1CCC(CC(=O)N2CCCC2)CC1 ZINC000181551222 134337308 /nfs/dbraw/zinc/33/73/08/134337308.db2.gz VVRGOVUDYWVOEY-LBPRGKRZSA-N 0 0 249.358 1.623 10 30 BDEERN C[C@H](C#N)N1CCC(OC[C@H]2CCCO2)CC1 ZINC000181977529 134341060 /nfs/dbraw/zinc/34/10/60/134341060.db2.gz NKYFJDFQEOQMRP-DGCLKSJQSA-N 0 0 238.331 1.558 10 30 BDEERN C[C@@H](C#N)N1CC[C@H](Oc2cccnc2)C1 ZINC000182037920 134341248 /nfs/dbraw/zinc/34/12/48/134341248.db2.gz OHZNCWDJYPDGIJ-JQWIXIFHSA-N 0 0 217.272 1.447 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cncs1 ZINC000225119571 134351168 /nfs/dbraw/zinc/35/11/68/134351168.db2.gz ZXQYPSPMGODOHZ-SFYZADRCSA-N 0 0 221.285 1.565 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cncs1 ZINC000225119610 134351192 /nfs/dbraw/zinc/35/11/92/134351192.db2.gz ZXQYPSPMGODOHZ-JGVFFNPUSA-N 0 0 221.285 1.565 10 30 BDEERN CCn1c(C)nnc1CN1CCC(C#N)CC1 ZINC000408096457 134391827 /nfs/dbraw/zinc/39/18/27/134391827.db2.gz CHAOJYFSJQMTOJ-UHFFFAOYSA-N 0 0 233.319 1.342 10 30 BDEERN N#CC1(CN2CCc3cncnc3C2)CC1 ZINC000408108539 134394399 /nfs/dbraw/zinc/39/43/99/134394399.db2.gz AQBSKORBORDONA-UHFFFAOYSA-N 0 0 214.272 1.138 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cc(F)ccc1O ZINC000147700254 134445338 /nfs/dbraw/zinc/44/53/38/134445338.db2.gz PATJIZZTSOHPSM-LDYMZIIASA-N 0 0 248.257 1.953 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000191880835 134577623 /nfs/dbraw/zinc/57/76/23/134577623.db2.gz FFNOXMHNMLSQIC-GARJFASQSA-N 0 0 211.305 1.882 10 30 BDEERN C[C@@H](C#N)N1CCO[C@@H](c2cccc(O)c2)C1 ZINC000248455381 135011920 /nfs/dbraw/zinc/01/19/20/135011920.db2.gz KYPJXRWHZNEMGK-GXFFZTMASA-N 0 0 232.283 1.678 10 30 BDEERN C[C@@H](C#N)N1CC[C@@H](Oc2cccnc2)C1 ZINC000248460435 135012427 /nfs/dbraw/zinc/01/24/27/135012427.db2.gz OHZNCWDJYPDGIJ-CMPLNLGQSA-N 0 0 217.272 1.447 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C[C@H]1CCCO1 ZINC000250624838 135091493 /nfs/dbraw/zinc/09/14/93/135091493.db2.gz AYUCLTVYBQZWJD-AXFHLTTASA-N 0 0 222.288 1.364 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)O1 ZINC000251759029 135093934 /nfs/dbraw/zinc/09/39/34/135093934.db2.gz KCDAYZDBRLVQAC-LMLFDSFASA-N 0 0 222.288 1.362 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)nn1C ZINC000259942457 135145649 /nfs/dbraw/zinc/14/56/49/135145649.db2.gz RMFCGAOZDNUCGZ-VHSXEESVSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1noc(C)c1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000260011517 135146043 /nfs/dbraw/zinc/14/60/43/135146043.db2.gz NXZAFASVRDPDPD-UWVGGRQHSA-N 0 0 233.271 1.714 10 30 BDEERN C=C(C)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000121543195 135223519 /nfs/dbraw/zinc/22/35/19/135223519.db2.gz OWXKDXUNZDFQBN-NXEZZACHSA-N 0 0 205.257 1.514 10 30 BDEERN C[C@H](C(=O)OC(C)(C)C)N(C)CCCC#N ZINC000081566659 135387569 /nfs/dbraw/zinc/38/75/69/135387569.db2.gz UKMPLAVUOGSAFQ-SNVBAGLBSA-N 0 0 226.320 1.952 10 30 BDEERN OC1(C2CC2)CN(CC#Cc2ccccc2)C1 ZINC000089679076 135539439 /nfs/dbraw/zinc/53/94/39/135539439.db2.gz VAKKXLAZFMWXGG-UHFFFAOYSA-N 0 0 227.307 1.495 10 30 BDEERN CC1(C)C[C@H](Nc2nccc(C#N)n2)CCO1 ZINC000231904703 135640609 /nfs/dbraw/zinc/64/06/09/135640609.db2.gz UWDXHWCIYXMZGS-SECBINFHSA-N 0 0 232.287 1.718 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc[nH]1 ZINC000334859154 135825713 /nfs/dbraw/zinc/82/57/13/135825713.db2.gz BPLAVMKJAKERHN-RKDXNWHRSA-N 0 0 203.245 1.437 10 30 BDEERN C=CCCS(=O)(=O)N1C[C@H]2CCC[C@@H]21 ZINC000335337353 136044348 /nfs/dbraw/zinc/04/43/48/136044348.db2.gz VVXFYTBGEOJTCR-ZJUUUORDSA-N 0 0 215.318 1.377 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)NC1(C#N)CCC1 ZINC000335325832 136051664 /nfs/dbraw/zinc/05/16/64/136051664.db2.gz APHJEJPINADMDK-VHSXEESVSA-N 0 0 206.289 1.985 10 30 BDEERN C=C(Br)CO[C@H]1CCOC1 ZINC000306877407 397934425 /nfs/dbraw/zinc/93/44/25/397934425.db2.gz IAIMPJXKBAZMCX-ZETCQYMHSA-N 0 0 207.067 1.701 10 30 BDEERN CCO[C@]1(/C(N)=N/O)CCC[C@@H](C)C1 ZINC000159142047 398006939 /nfs/dbraw/zinc/00/69/39/398006939.db2.gz GXCQUCSHPMHLAO-PSASIEDQSA-N 0 0 200.282 1.718 10 30 BDEERN C[C@@H]1C[C@@H]1CNC(=O)C#CBr ZINC000307404404 398102980 /nfs/dbraw/zinc/10/29/80/398102980.db2.gz COPVKMGHOXCYNO-RNFRBKRXSA-N 0 0 216.078 1.114 10 30 BDEERN CCc1cc(OC)c(CC(=O)OC)cc1C#N ZINC000575387975 398132871 /nfs/dbraw/zinc/13/28/71/398132871.db2.gz DRBQBSSYJSCTSV-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CC(C)N[C@@]1(C#N)COc2cc(O)ccc21 ZINC000036924691 167135788 /nfs/dbraw/zinc/13/57/88/167135788.db2.gz OGRMWDGXFJAZFW-LBPRGKRZSA-N 0 0 218.256 1.501 10 30 BDEERN Cc1ncc(C(=O)N[C@H]2CCC[C@H]2C#N)c(C)n1 ZINC000259875588 322883443 /nfs/dbraw/zinc/88/34/43/322883443.db2.gz NVZFCVHTSTUXNZ-JQWIXIFHSA-N 0 0 244.298 1.516 10 30 BDEERN CSc1nc(Cl)nc(N)c1C#N ZINC000036467039 175588232 /nfs/dbraw/zinc/58/82/32/175588232.db2.gz XHXJUBYFDZFFCS-UHFFFAOYSA-N 0 0 200.654 1.306 10 30 BDEERN C#CCCOc1ccc(C[C@@H](N)C(=O)OC)cc1 ZINC000041041595 166150794 /nfs/dbraw/zinc/15/07/94/166150794.db2.gz IBSXDVNGCSKDMF-CYBMUJFWSA-N 0 0 247.294 1.132 10 30 BDEERN CC(C)S(=O)(=O)Cc1ccccc1C#N ZINC000058239162 167317336 /nfs/dbraw/zinc/31/73/36/167317336.db2.gz LLIWVVMIPZSIRZ-UHFFFAOYSA-N 0 0 223.297 1.881 10 30 BDEERN C#CCN(C)[C@H](C)C(=O)N[C@@H](C)c1ccccc1 ZINC000192224553 166161142 /nfs/dbraw/zinc/16/11/42/166161142.db2.gz XODIKKULURGTSI-QWHCGFSZSA-N 0 0 244.338 1.817 10 30 BDEERN C#CCNC(=O)N1CCC[C@H]1c1csc(C)n1 ZINC000189430276 166175862 /nfs/dbraw/zinc/17/58/62/166175862.db2.gz FAOHCIUPJLWUMW-NSHDSACASA-N 0 0 249.339 1.931 10 30 BDEERN C#CCNC(=O)N[C@H](C)COCc1ccccc1 ZINC000173984091 166180886 /nfs/dbraw/zinc/18/08/86/166180886.db2.gz XNEITOGHUVONOL-GFCCVEGCSA-N 0 0 246.310 1.524 10 30 BDEERN C#CCN[C@@](C)(C(=O)OCC)c1ccccc1F ZINC000051965270 166191012 /nfs/dbraw/zinc/19/10/12/166191012.db2.gz MJVWMAMRDIXVSI-CQSZACIVSA-N 0 0 249.285 1.827 10 30 BDEERN C#CCN[C@](C)(C#N)c1ccc(N(C)C)cc1 ZINC000051962515 166192872 /nfs/dbraw/zinc/19/28/72/166192872.db2.gz RVTWXMNXJPKYBI-CQSZACIVSA-N 0 0 227.311 1.714 10 30 BDEERN C#C[C@H](CCC)N[S@](=O)C(C)(C)C ZINC000096034568 166218674 /nfs/dbraw/zinc/21/86/74/166218674.db2.gz PBQMSGZEWSDIDX-RNCFNFMXSA-N 0 0 201.335 1.840 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H]([NH3+])C(C)C)c1 ZINC000019507307 166222951 /nfs/dbraw/zinc/22/29/51/166222951.db2.gz OUBZMUBVDNSLAB-GFCCVEGCSA-N 0 0 216.284 1.590 10 30 BDEERN C#Cc1nc(Br)c(C)nc1N ZINC000095831023 166226110 /nfs/dbraw/zinc/22/61/10/166226110.db2.gz FQRKPIHQHAKISO-UHFFFAOYSA-N 0 0 212.050 1.111 10 30 BDEERN C=CCN1c2ccc(Cl)cc2[C@H](N)C1=O ZINC000142316345 166350346 /nfs/dbraw/zinc/35/03/46/166350346.db2.gz XBKLCZXCIFQKLA-JTQLQIEISA-N 0 0 222.675 1.872 10 30 BDEERN C=CCN1CCN([C@@H](C#N)CCC)CC1 ZINC000104063789 166356309 /nfs/dbraw/zinc/35/63/09/166356309.db2.gz VKZABOYILGRTAW-GFCCVEGCSA-N 0 0 207.321 1.482 10 30 BDEERN C=CCNC(=O)CSc1ccccc1N ZINC000019424873 166372197 /nfs/dbraw/zinc/37/21/97/166372197.db2.gz SYZKMOCMPLHXGN-UHFFFAOYSA-N 0 0 222.313 1.663 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1cccc(F)c1C#N ZINC000036157920 166388567 /nfs/dbraw/zinc/38/85/67/166388567.db2.gz WRCWSUKDRBHGJH-VIFPVBQESA-N 0 0 247.273 1.800 10 30 BDEERN C=CCNC(=S)N1N=N[C@H]2C=CC=C[C@@H]21 ZINC000025721794 166394672 /nfs/dbraw/zinc/39/46/72/166394672.db2.gz MGQQLWVUDCGAHI-IUCAKERBSA-N 0 0 220.301 1.593 10 30 BDEERN C=CCNCC(=O)c1ccc2c(c1)OCCO2 ZINC000041612677 166399665 /nfs/dbraw/zinc/39/96/65/166399665.db2.gz PODIBNWQJUTESJ-UHFFFAOYSA-N 0 0 233.267 1.416 10 30 BDEERN CC(C)CN(C)C(=O)c1ccccc1C#CCO ZINC000037568410 166938072 /nfs/dbraw/zinc/93/80/72/166938072.db2.gz DPZFBQQWIDECMU-UHFFFAOYSA-N 0 0 245.322 1.758 10 30 BDEERN CC(C)NC(=O)Nc1ccc(C#CCCO)cc1 ZINC000037551802 167076883 /nfs/dbraw/zinc/07/68/83/167076883.db2.gz XVTFZYSXCPHDDI-UHFFFAOYSA-N 0 0 246.310 1.950 10 30 BDEERN CC(C)NC(=O)Nc1ccccc1C#CCCO ZINC000037551761 167078629 /nfs/dbraw/zinc/07/86/29/167078629.db2.gz YSXUDSOGAPJJBR-UHFFFAOYSA-N 0 0 246.310 1.950 10 30 BDEERN CC(C)NC(=O)c1ccc(F)cc1C#CCO ZINC000037568515 167088003 /nfs/dbraw/zinc/08/80/03/167088003.db2.gz RFSFVBQSVQDPMV-UHFFFAOYSA-N 0 0 235.258 1.308 10 30 BDEERN CC(C)[C@@H](C)N(C)c1cc(/C(N)=N/O)ccn1 ZINC000036787415 167370426 /nfs/dbraw/zinc/37/04/26/167370426.db2.gz FGRRFMNMLSFEAH-SECBINFHSA-N 0 0 236.319 1.657 10 30 BDEERN C=CCOCc1nn(C)cc1C(=O)OCC ZINC000575441355 411297921 /nfs/dbraw/zinc/29/79/21/411297921.db2.gz FZBNCCBCLYFVAU-UHFFFAOYSA-N 0 0 224.260 1.299 10 30 BDEERN C=CC[C@H]1CCC[N@@H+]([C@H](C=C)C(=O)[O-])C1 ZINC000656759347 411355110 /nfs/dbraw/zinc/35/51/10/411355110.db2.gz DCBHJHHNCQHPJF-WDEREUQCSA-N 0 0 209.289 1.914 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CCF)C1 ZINC000656764170 411348242 /nfs/dbraw/zinc/34/82/42/411348242.db2.gz UZUTZLAHEMFXHB-VHSXEESVSA-N 0 0 215.268 1.697 10 30 BDEERN CC1=C2CC(C)(C)OC2=C(C)C(=O)C1=O ZINC000039096494 168089756 /nfs/dbraw/zinc/08/97/56/168089756.db2.gz PXNWHZSXWZVCTK-UHFFFAOYSA-N 0 0 206.241 1.928 10 30 BDEERN CC1=CC(=O)N(Cc2cccc(C#N)c2)C1=O ZINC000048348108 168092357 /nfs/dbraw/zinc/09/23/57/168092357.db2.gz KIIQRSUZLVQQDP-UHFFFAOYSA-N 0 0 226.235 1.373 10 30 BDEERN Cc1[nH]oc(=O)c1C=C1C(C)=NOC1=O ZINC000031317618 168136018 /nfs/dbraw/zinc/13/60/18/168136018.db2.gz DGDKOCPQXPWWMH-CLTKARDFSA-N 0 0 208.173 1.005 10 30 BDEERN CC1CC(=O)N([C@H]2CCC[C@@H]2C#N)C(=O)C1 ZINC000061890041 168138822 /nfs/dbraw/zinc/13/88/22/168138822.db2.gz VODPESPECKVJBA-ZJUUUORDSA-N 0 0 220.272 1.464 10 30 BDEERN CCNC(=O)[C@H](C)Nc1ccc(N)cc1C#N ZINC000049193712 170096718 /nfs/dbraw/zinc/09/67/18/170096718.db2.gz WTPUAGYGODNNBG-QMMMGPOBSA-N 0 0 232.287 1.077 10 30 BDEERN CCNC(=O)c1ccc(N)c(N(C)CCC#N)c1 ZINC000103965275 170102222 /nfs/dbraw/zinc/10/22/22/170102222.db2.gz FTOROKSBDSHPDA-UHFFFAOYSA-N 0 0 246.314 1.368 10 30 BDEERN CCNC(=S)N/N=C1\C[C@@H]2CC=C[C@@H]12 ZINC000004947149 170105443 /nfs/dbraw/zinc/10/54/43/170105443.db2.gz KXATXWFVTVRIEU-SIDMXRMDSA-N 0 0 209.318 1.422 10 30 BDEERN CCN[C@H](C#N)c1ccc2c(c1)CCN2C ZINC000050287412 170156141 /nfs/dbraw/zinc/15/61/41/170156141.db2.gz ZWOOXNNEGVCLQI-GFCCVEGCSA-N 0 0 215.300 1.853 10 30 BDEERN CCOC(=O)C(C#N)=NNc1ccc(OC)cc1 ZINC000033319000 170181746 /nfs/dbraw/zinc/18/17/46/170181746.db2.gz TWYQKCVYLPBHNO-PTNGSMBKSA-N 0 0 247.254 1.550 10 30 BDEERN CCOC(=O)C(=O)[C@@H](C#N)c1ccc(F)cc1 ZINC000041265050 170184054 /nfs/dbraw/zinc/18/40/54/170184054.db2.gz VZXXOZXEDZXDBH-JTQLQIEISA-N 0 0 235.214 1.565 10 30 BDEERN CCOC(=O)C(=O)[C@H](C#N)c1ccccc1OC ZINC000041298803 170184127 /nfs/dbraw/zinc/18/41/27/170184127.db2.gz KPWSBGMEXLMWFC-SNVBAGLBSA-N 0 0 247.250 1.435 10 30 BDEERN CCOC(=O)C1=C(OCC)SCC1=O ZINC000039040030 170191565 /nfs/dbraw/zinc/19/15/65/170191565.db2.gz PBDMHQADSFWAJM-UHFFFAOYSA-N 0 0 216.258 1.114 10 30 BDEERN CCOC(=O)CN[C@@H](C#N)c1ccccc1F ZINC000019988671 170226628 /nfs/dbraw/zinc/22/66/28/170226628.db2.gz TYNOPLVAUOSQHN-NSHDSACASA-N 0 0 236.246 1.543 10 30 BDEERN CCOC(=O)NCc1ccc(C#N)cc1 ZINC000057362633 170242679 /nfs/dbraw/zinc/24/26/79/170242679.db2.gz JLQOEYDDZIVZAD-UHFFFAOYSA-N 0 0 204.229 1.804 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1ccc(OC)cc1 ZINC000034511115 170244267 /nfs/dbraw/zinc/24/42/67/170244267.db2.gz DGJKAZMXULVRSL-LLVKDONJSA-N 0 0 233.267 1.941 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1ccccc1F ZINC000002530100 170245120 /nfs/dbraw/zinc/24/51/20/170245120.db2.gz CSTOKYOKTOJYOX-VIFPVBQESA-N 0 0 207.204 1.996 10 30 BDEERN CCOC(=O)[C@@H]1CCCN1CCCC#N ZINC000004958310 170258385 /nfs/dbraw/zinc/25/83/85/170258385.db2.gz NOJRFQWTPGTIAG-JTQLQIEISA-N 0 0 210.277 1.318 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(OC)c1N ZINC000050512179 170287810 /nfs/dbraw/zinc/28/78/10/170287810.db2.gz MTPQPRYYUZBIOA-UHFFFAOYSA-N 0 0 220.228 1.326 10 30 BDEERN CCOC1(OCC)CCN(CC#N)CC1 ZINC000039099919 170320528 /nfs/dbraw/zinc/32/05/28/170320528.db2.gz WPZKPDHMBVTWEM-UHFFFAOYSA-N 0 0 212.293 1.375 10 30 BDEERN CCOC1=CC(=O)c2ncccc2C1=O ZINC000038416779 170320890 /nfs/dbraw/zinc/32/08/90/170320890.db2.gz VMLPJZOPWIMMRO-UHFFFAOYSA-N 0 0 203.197 1.381 10 30 BDEERN CCOc1cc(C)c(C#N)cc1C(=O)NC ZINC000039100358 170517785 /nfs/dbraw/zinc/51/77/85/170517785.db2.gz SYGKCIOUCKRZJT-UHFFFAOYSA-N 0 0 218.256 1.625 10 30 BDEERN CCOc1cccc(OCC[C@@H](N)C#N)c1 ZINC000019666627 170583918 /nfs/dbraw/zinc/58/39/18/170583918.db2.gz AFLPNBLZNJHCBI-SNVBAGLBSA-N 0 0 220.272 1.705 10 30 BDEERN CC[C@H](C)N[C@@]1(C#N)CCN(C2CC2)C1 ZINC000061991123 171347234 /nfs/dbraw/zinc/34/72/34/171347234.db2.gz JJQORFNYGHFAMM-CMPLNLGQSA-N 0 0 207.321 1.505 10 30 BDEERN CCc1ccc(CNC(=O)CC#N)cc1 ZINC000039100798 171803966 /nfs/dbraw/zinc/80/39/66/171803966.db2.gz JUCYTDDCUFEDEK-UHFFFAOYSA-N 0 0 202.257 1.779 10 30 BDEERN CCc1cccn1CCOS(C)(=O)=O ZINC000039102007 171893471 /nfs/dbraw/zinc/89/34/71/171893471.db2.gz IEVAGLYLFJQTNC-UHFFFAOYSA-N 0 0 217.290 1.027 10 30 BDEERN CCn1c(S[C@@H]2CCC[C@@H]2C#N)n[nH]c1=O ZINC000061595362 172147041 /nfs/dbraw/zinc/14/70/41/172147041.db2.gz ARSJGYMZFUXCOZ-HTQZYQBOSA-N 0 0 238.316 1.376 10 30 BDEERN CCn1nc(CO)cc1-c1cccc(C#N)c1 ZINC000039102696 172250585 /nfs/dbraw/zinc/25/05/85/172250585.db2.gz HAOQEQVCMKZSGV-UHFFFAOYSA-N 0 0 227.267 1.934 10 30 BDEERN CN(C)/C=C\C(=O)c1cccnc1Cl ZINC000100348019 172350609 /nfs/dbraw/zinc/35/06/09/172350609.db2.gz VJWLVZNRISQMLV-ALCCZGGFSA-N 0 0 210.664 1.993 10 30 BDEERN CN(CCC#N)C(=O)Nc1ccc(N)cc1 ZINC000035407803 172664979 /nfs/dbraw/zinc/66/49/79/172664979.db2.gz FOQQTQMDGPCGSM-UHFFFAOYSA-N 0 0 218.260 1.646 10 30 BDEERN CN(C[C@](C)(N)C#N)c1cccc(F)c1 ZINC000050007284 172837059 /nfs/dbraw/zinc/83/70/59/172837059.db2.gz FKFNBAMSOJUPLU-LLVKDONJSA-N 0 0 207.252 1.503 10 30 BDEERN CNC(=O)CCNc1ccccc1C#N ZINC000044349367 173262144 /nfs/dbraw/zinc/26/21/44/173262144.db2.gz VQQAFJDGWKYRNW-UHFFFAOYSA-N 0 0 203.245 1.106 10 30 BDEERN CNC(=O)COc1cccc(/C(C)=N/O)c1 ZINC000019518486 173279413 /nfs/dbraw/zinc/27/94/13/173279413.db2.gz HBZBRWWWXLOIPO-MDWZMJQESA-N 0 0 222.244 1.010 10 30 BDEERN CNC(=O)O/N=C\[C@@]1(C)SC[C@@H](C)S1 ZINC000031879434 173293472 /nfs/dbraw/zinc/29/34/72/173293472.db2.gz GHFMMRFMDHDOBP-ORRWNSOMSA-N 0 0 234.346 1.913 10 30 BDEERN CNC(=O)[C@@H](C)Oc1ccc(/C(C)=N/O)cc1 ZINC000020421979 173296094 /nfs/dbraw/zinc/29/60/94/173296094.db2.gz ZURTWZVLHDKTFD-MBBDXHFBSA-N 0 0 236.271 1.398 10 30 BDEERN CNC(=O)[C@H](C)Oc1ccc(/C(C)=N/O)cc1 ZINC000020421980 173304354 /nfs/dbraw/zinc/30/43/54/173304354.db2.gz ZURTWZVLHDKTFD-PFMRQGHBSA-N 0 0 236.271 1.398 10 30 BDEERN CN[C@@](C)(C#N)COc1cccc(F)c1F ZINC000062653126 173440094 /nfs/dbraw/zinc/44/00/94/173440094.db2.gz VBQGIIOEPBJNNN-NSHDSACASA-N 0 0 226.226 1.845 10 30 BDEERN CN[C@H](C#N)COc1ccc2c(c1)CCC2 ZINC000019666306 173441760 /nfs/dbraw/zinc/44/17/60/173441760.db2.gz YGBYYZXUDSVGMK-GFCCVEGCSA-N 0 0 216.284 1.666 10 30 BDEERN COC(=O)[C@]1(C#N)O[C@H]1c1ccccc1 ZINC000104834749 173834423 /nfs/dbraw/zinc/83/44/23/173834423.db2.gz CTDZXHJTBYJEGK-GXSJLCMTSA-N 0 0 203.197 1.193 10 30 BDEERN COCCCN[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175740 174248943 /nfs/dbraw/zinc/24/89/43/174248943.db2.gz GHWSMUUQDMXGCI-NSHDSACASA-N 0 0 248.282 1.606 10 30 BDEERN COCCN(CCC#N)c1ccncc1 ZINC000070846403 174289379 /nfs/dbraw/zinc/28/93/79/174289379.db2.gz SJGLPKJJVIGGOO-UHFFFAOYSA-N 0 0 205.261 1.448 10 30 BDEERN COCCNC1(C#N)Cc2ccccc2C1 ZINC000053256272 174330225 /nfs/dbraw/zinc/33/02/25/174330225.db2.gz AHLCTIWRPNAANJ-UHFFFAOYSA-N 0 0 216.284 1.284 10 30 BDEERN COCCN[C@@H](C#N)c1ccccc1C ZINC000019987206 174336909 /nfs/dbraw/zinc/33/69/09/174336909.db2.gz HSKFFCJWWQLHKN-LBPRGKRZSA-N 0 0 204.273 1.796 10 30 BDEERN COCCOCCCc1ccc(CC#N)nc1 ZINC000095704606 174350829 /nfs/dbraw/zinc/35/08/29/174350829.db2.gz DGFUTDXBWYBGNY-UHFFFAOYSA-N 0 0 234.299 1.743 10 30 BDEERN COCCOCc1ccc(F)cc1C#CCO ZINC000049620914 174364725 /nfs/dbraw/zinc/36/47/25/174364725.db2.gz FUHNJTGZYQAPMH-UHFFFAOYSA-N 0 0 238.258 1.333 10 30 BDEERN COCCO[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000019847379 174365657 /nfs/dbraw/zinc/36/56/57/174365657.db2.gz ZNKXFNGUFBRNKC-JTQLQIEISA-N 0 0 248.282 1.548 10 30 BDEERN COc1cc(CO)ccc1OCCCC#N ZINC000020032119 174987105 /nfs/dbraw/zinc/98/71/05/174987105.db2.gz AQCNEUGVTIPBIA-UHFFFAOYSA-N 0 0 221.256 1.870 10 30 BDEERN COc1ccc(C=Nn2cn[nH]c2=S)cc1 ZINC000000215775 175049603 /nfs/dbraw/zinc/04/96/03/175049603.db2.gz ASQBCLWCJLOOEY-SDQBBNPISA-N 0 0 234.284 1.831 10 30 BDEERN COc1ccc(N(C)C[C@@]2(C=O)CCOC2)cc1 ZINC000051178579 175136076 /nfs/dbraw/zinc/13/60/76/175136076.db2.gz JIXVZQBCXYPVID-CQSZACIVSA-N 0 0 249.310 1.737 10 30 BDEERN COc1cccc(C(=O)N2CCC[C@H]2C#N)c1 ZINC000057518456 175243409 /nfs/dbraw/zinc/24/34/09/175243409.db2.gz BZDILWOWEWUSJA-NSHDSACASA-N 0 0 230.267 1.823 10 30 BDEERN CSc1snc([S@@](C)=O)c1C#N ZINC000082287215 175593794 /nfs/dbraw/zinc/59/37/94/175593794.db2.gz IUWPPIHTUMNBJI-LBPRGKRZSA-N 0 0 218.328 1.474 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)c1cc(F)ccc1N ZINC000037823264 175595248 /nfs/dbraw/zinc/59/52/48/175595248.db2.gz LCUHFGMBHPDBPG-QMMMGPOBSA-N 0 0 235.262 1.640 10 30 BDEERN C[C@@H](C#N)CN(C)C(=O)c1ccc(N)cc1 ZINC000037823286 175595445 /nfs/dbraw/zinc/59/54/45/175595445.db2.gz BLBKQHUGJWKRRT-VIFPVBQESA-N 0 0 217.272 1.500 10 30 BDEERN C[C@@H](Nc1nc2c(cc1C#N)CCCC2)C(N)=O ZINC000044298478 175936394 /nfs/dbraw/zinc/93/63/94/175936394.db2.gz WKLGPPFYRQCFOM-MRVPVSSYSA-N 0 0 244.298 1.118 10 30 BDEERN C[C@@H](Oc1ccc(CC#N)cc1)C(N)=O ZINC000020297385 176003878 /nfs/dbraw/zinc/00/38/78/176003878.db2.gz MYSRJGUYCQAGAF-MRVPVSSYSA-N 0 0 204.229 1.005 10 30 BDEERN C[C@@H](c1ccc(N)cc1)n1cnc(C#N)n1 ZINC000061841749 176015655 /nfs/dbraw/zinc/01/56/55/176015655.db2.gz NDNJADMQGNGWNM-QMMMGPOBSA-N 0 0 213.244 1.341 10 30 BDEERN C[C@@H]1CCCC[C@@H]1OCC/C(N)=N/O ZINC000019434470 176082696 /nfs/dbraw/zinc/08/26/96/176082696.db2.gz YMNIQJQTQRBEIH-BDAKNGLRSA-N 0 0 200.282 1.718 10 30 BDEERN C[C@@H]1CCCN(c2ccnc(/C(N)=N/O)c2)CC1 ZINC000104350451 176102790 /nfs/dbraw/zinc/10/27/90/176102790.db2.gz PVYRYSYBMWHWBZ-SNVBAGLBSA-N 0 0 248.330 1.803 10 30 BDEERN C[C@@H]1CN(Cc2cccnc2C#N)CCCO1 ZINC000061918430 176307227 /nfs/dbraw/zinc/30/72/27/176307227.db2.gz BIYUENMRIYHEOK-LLVKDONJSA-N 0 0 231.299 1.564 10 30 BDEERN C[C@H](C#N)NC[C@H]1Cc2ccccc2O1 ZINC000043515091 176555446 /nfs/dbraw/zinc/55/54/46/176555446.db2.gz DRKQUBXITOLFHX-MWLCHTKSSA-N 0 0 202.257 1.492 10 30 BDEERN C[C@H](C#N)Oc1cccc(S(C)(=O)=O)c1 ZINC000043522721 176555733 /nfs/dbraw/zinc/55/57/33/176555733.db2.gz KSMAIENBVWYIAP-MRVPVSSYSA-N 0 0 225.269 1.381 10 30 BDEERN C[C@H]1CC(=O)N(Cc2cccc(C#N)c2)C1 ZINC000062816706 177061955 /nfs/dbraw/zinc/06/19/55/177061955.db2.gz XMHPPQRRJVDMNV-JTQLQIEISA-N 0 0 214.268 1.927 10 30 BDEERN C[C@H]1CCC[C@](C#N)(NC(=O)[C@H]2CCCO2)C1 ZINC000408000173 177143591 /nfs/dbraw/zinc/14/35/91/177143591.db2.gz ZTACNSSUEUVTFQ-LOWVWBTDSA-N 0 0 236.315 1.754 10 30 BDEERN C[C@H]1CN(Cc2ccccc2/C(N)=N/O)CCO1 ZINC000019517947 177265748 /nfs/dbraw/zinc/26/57/48/177265748.db2.gz MSGUYCKKRNFUKJ-JTQLQIEISA-N 0 0 249.314 1.002 10 30 BDEERN C[C@H]1OCCC[C@H]1C(=O)Nc1cc(C#N)ccn1 ZINC000277947717 177397237 /nfs/dbraw/zinc/39/72/37/177397237.db2.gz QWHFEUQONUUMJW-MWLCHTKSSA-N 0 0 245.282 1.707 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ncc([N+](=O)[O-])cc1C#N ZINC000149968197 177408091 /nfs/dbraw/zinc/40/80/91/177408091.db2.gz IQVAJKLMVKNUIB-GMSGAONNSA-N 0 0 248.242 1.451 10 30 BDEERN Cc1cc(C#N)cc(N2C[C@H](C)C[C@@H](O)C2)n1 ZINC000401708966 226361455 /nfs/dbraw/zinc/36/14/55/226361455.db2.gz SENDLSPHWQFNHJ-BXKDBHETSA-N 0 0 231.299 1.469 10 30 BDEERN C[C@H]1CC[C@H](O)CN1C(=O)c1ccc(C#N)cc1 ZINC000399201587 262779619 /nfs/dbraw/zinc/77/96/19/262779619.db2.gz CJJJCRIEYNFULE-GWCFXTLKSA-N 0 0 244.294 1.544 10 30 BDEERN C[C@H]([NH2+]C[C@@H](C#N)CCC#N)[C@H]1CCCO1 ZINC000248569257 323025611 /nfs/dbraw/zinc/02/56/11/323025611.db2.gz FSBRDYDSSFTYSC-QJPTWQEYSA-N 0 0 221.304 1.587 10 30 BDEERN N#CCC(=O)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000536950891 323955120 /nfs/dbraw/zinc/95/51/20/323955120.db2.gz MVKFYEVFKJYJMT-LBPRGKRZSA-N 0 0 242.278 1.912 10 30 BDEERN C=C(Cl)C[C@H](N)C(=O)OC(C)(C)C ZINC000536960942 323973955 /nfs/dbraw/zinc/97/39/55/323973955.db2.gz TWYHUMZZFPBLPP-ZETCQYMHSA-N 0 0 205.685 1.798 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000130358901 325045123 /nfs/dbraw/zinc/04/51/23/325045123.db2.gz WDSPFNGBNGBSLD-AEJSXWLSSA-N 0 0 210.277 1.362 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@H]1C#N)C1CC1 ZINC000251550059 325677815 /nfs/dbraw/zinc/67/78/15/325677815.db2.gz LNHQAHUBEUXTSP-INTQDDNPSA-N 0 0 206.289 1.841 10 30 BDEERN C=CCNC(=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000153280362 325935701 /nfs/dbraw/zinc/93/57/01/325935701.db2.gz DZVSGCPGYIXYAF-NSHDSACASA-N 0 0 234.303 1.832 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cccnc1 ZINC000061889236 488066027 /nfs/dbraw/zinc/06/60/27/488066027.db2.gz CEMKWBXEKOQAOX-KOLCDFICSA-N 0 0 215.256 1.504 10 30 BDEERN CCOC(=O)/C=C/C(=O)c1cccc([N+](=O)[O-])c1 ZINC000145611304 487471722 /nfs/dbraw/zinc/47/17/22/487471722.db2.gz BGYJDYLHWZKUHL-VOTSOKGWSA-N 0 0 249.222 1.897 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H](C(C)(C)C)NC1=S ZINC000757133363 582509888 /nfs/dbraw/zinc/50/98/88/582509888.db2.gz IAPOBNJYXLAGRZ-JGVFFNPUSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H](CC(C)C)NC1=S ZINC000757134245 582510290 /nfs/dbraw/zinc/51/02/90/582510290.db2.gz MWSUJZXXHCEQSM-BDAKNGLRSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@@H](C)N1C(=S)N[C@@H](C(C)C)C1=O ZINC000757134828 582512940 /nfs/dbraw/zinc/51/29/40/582512940.db2.gz PNBIVVWNZDLXDH-SFYZADRCSA-N 0 0 212.318 1.302 10 30 BDEERN C=C[C@@H](C)NC(=S)NCCC[C@H](C)O ZINC000757134893 582512966 /nfs/dbraw/zinc/51/29/66/582512966.db2.gz PZUOPLDAIMYNMM-BDAKNGLRSA-N 0 0 216.350 1.186 10 30 BDEERN COC(=O)[C@@H]1O[C@]12CCc1cc(F)ccc12 ZINC000166578455 582641629 /nfs/dbraw/zinc/64/16/29/582641629.db2.gz VOECTBPQYJDXSB-JQWIXIFHSA-N 0 0 222.215 1.539 10 30 BDEERN C=CC[C@H](C)NC(=O)NCCn1cc(C)cn1 ZINC000118079429 534335815 /nfs/dbraw/zinc/33/58/15/534335815.db2.gz GXTZBNBRIVGXQX-NSHDSACASA-N 0 0 236.319 1.455 10 30 BDEERN C=C(Cl)CN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173759587 534439587 /nfs/dbraw/zinc/43/95/87/534439587.db2.gz WSNYXXMDWGSSBV-VIFPVBQESA-N 0 0 242.710 1.239 10 30 BDEERN C=CCCC(=O)N1CCN(CCOC)[C@H](C)C1 ZINC000117295190 534606304 /nfs/dbraw/zinc/60/63/04/534606304.db2.gz WNBRGMIELWCUJH-GFCCVEGCSA-N 0 0 240.347 1.132 10 30 BDEERN C=CCCCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000287081313 534672226 /nfs/dbraw/zinc/67/22/26/534672226.db2.gz OGBBCKXPSOCMFK-LLVKDONJSA-N 0 0 238.331 1.375 10 30 BDEERN C=CCCCN(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000155640161 534704393 /nfs/dbraw/zinc/70/43/93/534704393.db2.gz AZQUACMKURWIHS-GHMZBOCLSA-N 0 0 211.305 1.979 10 30 BDEERN C=CCCCN(C)Cc1nnc(CC)n1C ZINC000121089193 534709612 /nfs/dbraw/zinc/70/96/12/534709612.db2.gz HZALUINWLFIFLW-UHFFFAOYSA-N 0 0 222.336 1.776 10 30 BDEERN CN1C/C(=C\c2ccccc2)C(=O)C1=O ZINC000006178673 523739270 /nfs/dbraw/zinc/73/92/70/523739270.db2.gz QWYZWDBCVOJYMH-JXMROGBWSA-N 0 0 201.225 1.111 10 30 BDEERN C=CCCC[C@@H](C)SC[C@H](O)CO ZINC000308251129 534754677 /nfs/dbraw/zinc/75/46/77/534754677.db2.gz HLNRBZYNUNCRPL-NXEZZACHSA-N 0 0 204.335 1.818 10 30 BDEERN Cc1c(C#N)nnn1-c1ccc(F)cc1 ZINC000062238123 525553266 /nfs/dbraw/zinc/55/32/66/525553266.db2.gz WHAAIQDKBUIMEN-UHFFFAOYSA-N 0 0 202.192 1.587 10 30 BDEERN C[C@H](C#N)n1cc(Br)cn1 ZINC000044427501 525924914 /nfs/dbraw/zinc/92/49/14/525924914.db2.gz MIDJXRJYALHPFZ-RXMQYKEDSA-N 0 0 200.039 1.730 10 30 BDEERN COc1cccc(OC)c1C(=O)/C=C/N(C)C ZINC000060306647 526214891 /nfs/dbraw/zinc/21/48/91/526214891.db2.gz VDFHPDSUFAUQGU-CMDGGOBGSA-N 0 0 235.283 1.962 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(C)C ZINC000300847691 527403852 /nfs/dbraw/zinc/40/38/52/527403852.db2.gz DWNYVQPEDDINIF-VWYCJHECSA-N 0 0 209.289 1.328 10 30 BDEERN CC[C@H]1CCC[C@H](NS(=O)(=O)CCC#N)C1 ZINC000408457149 536078445 /nfs/dbraw/zinc/07/84/45/536078445.db2.gz ACVQZTDSGWTGSU-QWRGUYRKSA-N 0 0 244.360 1.788 10 30 BDEERN CN(CCC#N)C(=O)c1ncncc1Cl ZINC000175168915 536298777 /nfs/dbraw/zinc/29/87/77/536298777.db2.gz SPTQNJLDNQOUFH-UHFFFAOYSA-N 0 0 224.651 1.116 10 30 BDEERN C=C[C@]1(C)CC[C@H]2[C@@H](C)C(=O)NC(=N)N21 ZINC000014855779 571726043 /nfs/dbraw/zinc/72/60/43/571726043.db2.gz JICZMZVYTMAXGX-VHSKPIJISA-N 0 0 207.277 1.096 10 30 endogenous,in-man BDEERN C=CCCn1cc(N)c(C(=O)OCC)n1 ZINC000711305760 582457491 /nfs/dbraw/zinc/45/74/91/582457491.db2.gz HSWUTPLIVSJZOY-UHFFFAOYSA-N 0 0 209.249 1.218 10 30 BDEERN Cc1nc(C(=O)CC#N)sc1CCO ZINC000757123717 582498253 /nfs/dbraw/zinc/49/82/53/582498253.db2.gz JLTSFUNPDDLDJC-UHFFFAOYSA-N 0 0 210.258 1.083 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H](CCCC)NC1=S ZINC000757133338 582509741 /nfs/dbraw/zinc/50/97/41/582509741.db2.gz HWROZTNRPYQHNA-IUCAKERBSA-N 0 0 226.345 1.836 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H]([C@@H](C)CC)NC1=S ZINC000757134006 582510275 /nfs/dbraw/zinc/51/02/75/582510275.db2.gz KGTQWLCOIDGEOI-XHNCKOQMSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@@H](CC)COC ZINC000757134184 582510692 /nfs/dbraw/zinc/51/06/92/582510692.db2.gz LGTDQIBNRYENMZ-IUCAKERBSA-N 0 0 216.350 1.450 10 30 BDEERN CCc1ccc(CSC[C@H](N)C#N)o1 ZINC000757167781 582548615 /nfs/dbraw/zinc/54/86/15/582548615.db2.gz XVVPIIFDARHSIZ-MRVPVSSYSA-N 0 0 210.302 1.926 10 30 BDEERN CC(=O)[C@H]1CCCN(c2ccnc(C#N)c2)C1 ZINC000111691192 582860975 /nfs/dbraw/zinc/86/09/75/582860975.db2.gz CXEZGCGNRSTPEZ-NSHDSACASA-N 0 0 229.283 1.759 10 30 BDEERN COC[C@H](C)C(=O)[C@H](C#N)c1nc(C)cs1 ZINC000103635562 586169154 /nfs/dbraw/zinc/16/91/54/586169154.db2.gz NCQWXFUTTZEROG-CBAPKCEASA-N 0 0 238.312 1.910 10 30 BDEERN C[C@@H](S)c1cccc(S(N)(=O)=O)c1 ZINC000757159409 586430687 /nfs/dbraw/zinc/43/06/87/586430687.db2.gz KBJMMNKRFSCIEK-ZCFIWIBFSA-N 0 0 217.315 1.325 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[C@@H](C#N)c2ccccn2)O1 ZINC000121504871 587952083 /nfs/dbraw/zinc/95/20/83/587952083.db2.gz IAJBQRCOFSVTJD-SCVCMEIPSA-N 0 0 230.267 1.825 10 30 BDEERN CNc1cc(C(=O)N[C@H](C)C#N)cc(Cl)n1 ZINC000118321338 589167712 /nfs/dbraw/zinc/16/77/12/589167712.db2.gz ZVADHNBIFDCQLV-ZCFIWIBFSA-N 0 0 238.678 1.419 10 30 BDEERN C[C@H](C#N)NC(=O)c1coc(Br)c1 ZINC000125406926 590163818 /nfs/dbraw/zinc/16/38/18/590163818.db2.gz OKUDGVVTCIWSIH-RXMQYKEDSA-N 0 0 243.060 1.684 10 30 BDEERN C[C@H](C#N)NC(=O)c1cccc(Cl)n1 ZINC000125748669 590186455 /nfs/dbraw/zinc/18/64/55/590186455.db2.gz WLUWHQRJSZVKRB-ZCFIWIBFSA-N 0 0 209.636 1.377 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc([N+](=O)[O-])ccc1F ZINC000220206081 592290908 /nfs/dbraw/zinc/29/09/08/592290908.db2.gz OUWGHNDAQJEXLF-ZCFIWIBFSA-N 0 0 237.190 1.376 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccc(Cl)nc1 ZINC000255363132 631338684 /nfs/dbraw/zinc/33/86/84/631338684.db2.gz JVIHQGBQTPKOGA-QIUOEGRZSA-N 0 0 235.674 1.776 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)O[C@H](C#N)C2CC2)O1 ZINC000248229626 635670818 /nfs/dbraw/zinc/67/08/18/635670818.db2.gz QRBMTBMLKFAHMU-FKTZTGRPSA-N 0 0 209.245 1.399 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000255558408 632042838 /nfs/dbraw/zinc/04/28/38/632042838.db2.gz TUXBRIKJTHFVFS-WQAKUFEDSA-N 0 0 245.238 1.636 10 30 BDEERN Cc1ccc(N[C@H](C)[C@H](C)O)nc1C#N ZINC000309044142 632625034 /nfs/dbraw/zinc/62/50/34/632625034.db2.gz NGLLTDGFXAIMCZ-BDAKNGLRSA-N 0 0 205.261 1.443 10 30 BDEERN C#CC[C@H](C)Nc1cncc(C(=O)OC)n1 ZINC000163921386 635894485 /nfs/dbraw/zinc/89/44/85/635894485.db2.gz HZHVOOHETYHXIP-QMMMGPOBSA-N 0 0 219.244 1.087 10 30 BDEERN C#CCCCC(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000191322871 636045473 /nfs/dbraw/zinc/04/54/73/636045473.db2.gz SIMLBMKUQLPXCC-QWRGUYRKSA-N 0 0 210.273 1.758 10 30 BDEERN C[C@H](OC(=O)CSCC#N)[C@H]1CCOC1 ZINC000175282163 633781409 /nfs/dbraw/zinc/78/14/09/633781409.db2.gz DPMYOYRGNRIZTP-IUCAKERBSA-N 0 0 229.301 1.211 10 30 BDEERN C#C[C@H](C)Nc1nc(C(=O)OCC)co1 ZINC000166869659 640684093 /nfs/dbraw/zinc/68/40/93/640684093.db2.gz APUSMRJQEVPQNV-ZETCQYMHSA-N 0 0 208.217 1.285 10 30 BDEERN C#CCCCNC(=O)[C@H]1CCO[C@H]1CC ZINC000229857262 640989376 /nfs/dbraw/zinc/98/93/76/640989376.db2.gz OYGYDHRPIPPFEJ-QWRGUYRKSA-N 0 0 209.289 1.331 10 30 BDEERN CC#CC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000232605104 641303313 /nfs/dbraw/zinc/30/33/13/641303313.db2.gz TUCNMQWOOZSJDZ-DGCLKSJQSA-N 0 0 221.300 1.163 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC(C#N)CC1 ZINC000233931856 642710491 /nfs/dbraw/zinc/71/04/91/642710491.db2.gz YIXBHOPGUWGJLK-RYUDHWBXSA-N 0 0 236.315 1.564 10 30 BDEERN CNS(=O)(=O)c1ccc(C(C)(C)C=O)cc1 ZINC000757191391 643365095 /nfs/dbraw/zinc/36/50/95/643365095.db2.gz AJAFHFZOXFMKFH-UHFFFAOYSA-N 0 0 241.312 1.071 10 30 BDEERN CC(C)(C)OC(=O)N1CC([C@@H](O)CC#N)C1 ZINC000685946259 644518086 /nfs/dbraw/zinc/51/80/86/644518086.db2.gz HSIQJCAREXWMEE-VIFPVBQESA-N 0 0 226.276 1.128 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2ncncc2C#N)C1 ZINC000304509032 644911855 /nfs/dbraw/zinc/91/18/55/644911855.db2.gz YNAYVMFGYJSNNP-SNVBAGLBSA-N 0 0 230.271 1.154 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccccc1SCC#N ZINC000701318094 712019878 /nfs/dbraw/zinc/01/98/78/712019878.db2.gz PXKPNFFOYNNVMQ-SECBINFHSA-N 0 0 245.307 1.944 10 30 BDEERN Cc1cc(=O)[nH]c(CN2CCC(CC#N)CC2)n1 ZINC000700499555 711995224 /nfs/dbraw/zinc/99/52/24/711995224.db2.gz ZIAZXJQBMSQSAY-UHFFFAOYSA-N 0 0 246.314 1.616 10 30 BDEERN CC(C)(C#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557714 711997080 /nfs/dbraw/zinc/99/70/80/711997080.db2.gz BSYRWDHSMVHGAA-LBPRGKRZSA-N 0 0 244.294 1.546 10 30 BDEERN CCCCCCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706749616 712153916 /nfs/dbraw/zinc/15/39/16/712153916.db2.gz YXOJLGXEKPOVFK-NEPJUHHUSA-N 0 0 243.347 1.613 10 30 BDEERN C#CCCCS(=O)(=O)NC1CC(SC)C1 ZINC000710075664 712244422 /nfs/dbraw/zinc/24/44/22/712244422.db2.gz LKKTZIDPSYQMPX-UHFFFAOYSA-N 0 0 247.385 1.213 10 30 BDEERN CCCn1cc(CN[C@@H]2CCC[C@H]2C#N)nn1 ZINC000714499879 712492788 /nfs/dbraw/zinc/49/27/88/712492788.db2.gz YQSKXQHZIBTBIU-CMPLNLGQSA-N 0 0 233.319 1.470 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2ncccc2C#N)C1 ZINC000111691332 712688461 /nfs/dbraw/zinc/68/84/61/712688461.db2.gz KWNHRNFIJYUVBL-GFCCVEGCSA-N 0 0 229.283 1.759 10 30 BDEERN N#Cc1c(Br)nc2n1CCOC2 ZINC000950757180 712726332 /nfs/dbraw/zinc/72/63/32/712726332.db2.gz FAJFGBBJXPPZLJ-UHFFFAOYSA-N 0 0 228.049 1.047 10 30 BDEERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)C1 ZINC000718507694 712767840 /nfs/dbraw/zinc/76/78/40/712767840.db2.gz VEIUJMGVSHBZIF-MMWGEVLESA-N 0 0 222.288 1.220 10 30 BDEERN C#CCCCCC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720547827 712850614 /nfs/dbraw/zinc/85/06/14/712850614.db2.gz NLERWHOWBCRHBO-SNVBAGLBSA-N 0 0 234.303 1.186 10 30 BDEERN Cc1nc(N[C@@H](C)c2cn(C)nn2)ccc1C#N ZINC000720593910 712856426 /nfs/dbraw/zinc/85/64/26/712856426.db2.gz CMSXYPFUAUDIOJ-VIFPVBQESA-N 0 0 242.286 1.563 10 30 BDEERN C[C@H](NCC#Cc1ccccc1)c1cn(C)nn1 ZINC000720601073 712857554 /nfs/dbraw/zinc/85/75/54/712857554.db2.gz GXLVDHFXOSCLQX-LBPRGKRZSA-N 0 0 240.310 1.517 10 30 BDEERN C#C[C@@H](CC)NCc1csc(COC)n1 ZINC000380347689 712891758 /nfs/dbraw/zinc/89/17/58/712891758.db2.gz ULADUTPSZJTGMG-VIFPVBQESA-N 0 0 224.329 1.791 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCC[C@H](C)O1)C(=O)[O-] ZINC000688587695 976186407 /nfs/dbraw/zinc/18/64/07/976186407.db2.gz XOYXEISLNFRVQZ-AEJSXWLSSA-N 0 0 213.277 1.173 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](CSC)C1 ZINC000380133862 971679146 /nfs/dbraw/zinc/67/91/46/971679146.db2.gz XIBMBCHKLJKMRE-UWVGGRQHSA-N 0 0 229.345 1.701 10 30 BDEERN C=CCOCC[NH2+]Cc1ncc(C(=O)[O-])s1 ZINC000380971628 971728630 /nfs/dbraw/zinc/72/86/30/971728630.db2.gz FQSIPQPZETUDPQ-UHFFFAOYSA-N 0 0 242.300 1.134 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CCCC#N ZINC000396987510 951494327 /nfs/dbraw/zinc/49/43/27/951494327.db2.gz SEWRFMSZXLHKQB-NXEZZACHSA-N 0 0 210.277 1.475 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CC1(CC#N)CC1 ZINC000397058282 951510485 /nfs/dbraw/zinc/51/04/85/951510485.db2.gz BSSNOUKYMNBQHM-GHMZBOCLSA-N 0 0 236.315 1.865 10 30 BDEERN C=CCCC[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000398693203 951598900 /nfs/dbraw/zinc/59/89/00/951598900.db2.gz CZSJOETVMRZDAD-MNOVXSKESA-N 0 0 211.305 1.995 10 30 BDEERN C=CC[N@@H+](CCOC)C/C(C)=C\C(=O)[O-] ZINC000382477624 971816222 /nfs/dbraw/zinc/81/62/22/971816222.db2.gz KGRBLXWFCQTYRU-NTMALXAHSA-N 0 0 213.277 1.152 10 30 BDEERN C=CCC[N@@H+](C)Cc1ccoc1C(=O)[O-] ZINC000382550333 971821378 /nfs/dbraw/zinc/82/13/78/971821378.db2.gz UDWMCFJOEKXWHQ-UHFFFAOYSA-N 0 0 209.245 1.986 10 30 BDEERN C#CCN(C)[C@@H](C)c1ccc(C(=O)[O-])o1 ZINC000383897319 971901260 /nfs/dbraw/zinc/90/12/60/971901260.db2.gz ZWXUKRTXCLVPTM-QMMMGPOBSA-N 0 0 207.229 1.604 10 30 BDEERN C#C[C@@](C)(CC)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000384162797 971914475 /nfs/dbraw/zinc/91/44/75/971914475.db2.gz KISNCMGSRFATLU-LBPRGKRZSA-N 0 0 221.256 1.869 10 30 BDEERN C#CC1CC[NH+]([C@@H](C(=O)[O-])C2CC2)CC1 ZINC000709517193 955008820 /nfs/dbraw/zinc/00/88/20/955008820.db2.gz JRNPBDZCEWIXQZ-LLVKDONJSA-N 0 0 207.273 1.195 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000709954615 955013839 /nfs/dbraw/zinc/01/38/39/955013839.db2.gz LYBCURATLNXLSI-NXEZZACHSA-N 0 0 210.277 1.475 10 30 BDEERN C=C[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])s1 ZINC000717514915 955142988 /nfs/dbraw/zinc/14/29/88/955142988.db2.gz HFGJPDBDQFMHKO-SSDOTTSWSA-N 0 0 227.285 1.083 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000389370805 972221561 /nfs/dbraw/zinc/22/15/61/972221561.db2.gz LCZPQTRYZXDQCM-RNFRBKRXSA-N 0 0 223.194 1.510 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@@H](C)[C@H]1C(=O)[O-] ZINC000395263724 968222821 /nfs/dbraw/zinc/22/28/21/968222821.db2.gz YMVDKRZLRJMQNT-MNOVXSKESA-N 0 0 227.304 1.374 10 30 BDEERN CC#CC[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000717701496 969094280 /nfs/dbraw/zinc/09/42/80/969094280.db2.gz DXNPXRHWFZCKNE-CYBMUJFWSA-N 0 0 247.294 1.249 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]Cc1cc(C(=O)[O-])co1 ZINC000320583885 970682002 /nfs/dbraw/zinc/68/20/02/970682002.db2.gz XZTZVPXGMQOQJI-JTQLQIEISA-N 0 0 239.271 1.395 10 30 BDEERN C=C[C@@H]([NH2+][C@@H]1CSC1(C)C)C(=O)[O-] ZINC000393784726 972640221 /nfs/dbraw/zinc/64/02/21/972640221.db2.gz ATIDDFMLXDTQNB-RNFRBKRXSA-N 0 0 201.291 1.109 10 30 BDEERN C[C@H](CC#N)[N@H+](C)CCC(C)(C)C(=O)[O-] ZINC000395660133 972819012 /nfs/dbraw/zinc/81/90/12/972819012.db2.gz XJIRPBHDJOATNF-SECBINFHSA-N 0 0 212.293 1.721 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1C[C@@H](C)O[C@@H]1C)C(=O)[O-] ZINC000686349507 976106117 /nfs/dbraw/zinc/10/61/17/976106117.db2.gz AGTWRQQEIIISIT-IMSYWVGJSA-N 0 0 213.277 1.029 10 30 BDEERN C=C(C)C[N@H+]1CCCC[C@]1(COC)C(=O)[O-] ZINC000692370875 976437303 /nfs/dbraw/zinc/43/73/03/976437303.db2.gz QQDHHEKPOIUSHF-LBPRGKRZSA-N 0 0 227.304 1.518 10 30 BDEERN CC(C)C[C@@H](C(=O)[O-])[N@H+](C)C[C@H](C)C#N ZINC000695115952 976780915 /nfs/dbraw/zinc/78/09/15/976780915.db2.gz BZTZTPXHVGMRMT-ZJUUUORDSA-N 0 0 212.293 1.577 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](OC(C)C)C1 ZINC000701787686 977039133 /nfs/dbraw/zinc/03/91/33/977039133.db2.gz AMFQKALZCWPHTD-NXEZZACHSA-N 0 0 213.277 1.125 10 30 BDEERN CO[C@@]1(C(=O)[O-])CC[N@H+](CCC(C)(C)C#N)C1 ZINC000703776758 977196586 /nfs/dbraw/zinc/19/65/86/977196586.db2.gz IJQUIHSEMJWGCJ-LBPRGKRZSA-N 0 0 240.303 1.102 10 30 BDEERN C#CC1(O)CC[NH+]([C@H](CCCC)C(=O)[O-])CC1 ZINC000708149445 977415785 /nfs/dbraw/zinc/41/57/85/977415785.db2.gz SEHWEWQOBILGGJ-LLVKDONJSA-N 0 0 239.315 1.090 10 30 BDEERN N#CCCCC[NH2+]C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715256417 977710514 /nfs/dbraw/zinc/71/05/14/977710514.db2.gz QIDXFNFKTILNEB-SFYZADRCSA-N 0 0 232.230 1.236 10 30 BDEERN C=C(CC)C[NH2+]C[C@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715628860 977776009 /nfs/dbraw/zinc/77/60/09/977776009.db2.gz UQGRCBSHJFEOLL-JGVFFNPUSA-N 0 0 219.231 1.508 10 30 BDEERN C#CC[C@H]([NH2+][C@H]1C[C@H](C)C[C@H](C)C1)C(=O)[O-] ZINC000719370117 978000726 /nfs/dbraw/zinc/00/07/26/978000726.db2.gz VGTKHZIXCDWOOQ-QCNOEVLYSA-N 0 0 223.316 1.877 10 30 BDEERN CC[C@](C)([NH2+]Cc1cncc(C#N)c1)C(=O)[O-] ZINC000721583448 978119846 /nfs/dbraw/zinc/11/98/46/978119846.db2.gz FHRGDSPNKZIYGP-LBPRGKRZSA-N 0 0 233.271 1.296 10 30 BDEERN C#CC[N@@H+](CCCCC(=O)[O-])C(C)(C)C ZINC000723038038 978169258 /nfs/dbraw/zinc/16/92/58/978169258.db2.gz QOUKQHWKXGUUCK-UHFFFAOYSA-N 0 0 211.305 1.975 10 30 BDEERN C#C[C@@H]1CCCC[N@H+]1C/C=C(/C)C(=O)[O-] ZINC000885937057 980211397 /nfs/dbraw/zinc/21/13/97/980211397.db2.gz HQPGLJMTTOSZHY-ZJRUKIMVSA-N 0 0 207.273 1.505 10 30 BDEERN Cc1cc(C)cc([C@@H](C#N)NCCO)c1 ZINC000053708226 177914744 /nfs/dbraw/zinc/91/47/44/177914744.db2.gz HVRGGSSISDOXDH-GFCCVEGCSA-N 0 0 204.273 1.450 10 30 BDEERN C#CC(=O)C1CC(NC(=O)OC(C)(C)C)C1 ZINC000685960543 538907885 /nfs/dbraw/zinc/90/78/85/538907885.db2.gz PZFZDWWMBSFZPV-UHFFFAOYSA-N 0 0 223.272 1.492 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)ccn1 ZINC000235842427 136211230 /nfs/dbraw/zinc/21/12/30/136211230.db2.gz KRZWKMXIMLLWHM-NWDGAFQWSA-N 0 0 229.283 1.812 10 30 BDEERN CCC(CC)C(=O)N1CCN([C@H](C)C#N)CC1 ZINC000104053814 168334655 /nfs/dbraw/zinc/33/46/55/168334655.db2.gz GEMYFCUFIVXNIB-LLVKDONJSA-N 0 0 237.347 1.479 10 30 BDEERN Cc1cc(CN[C@H]2CCC[C@@H]2C#N)no1 ZINC000054827865 178039814 /nfs/dbraw/zinc/03/98/14/178039814.db2.gz UWOMQBZIKQBNFK-KOLCDFICSA-N 0 0 205.261 1.765 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@H]1CC[C@@H]1C ZINC000307603304 398179088 /nfs/dbraw/zinc/17/90/88/398179088.db2.gz ZJVCKOBIWBEJNQ-CIUDSAMLSA-N 0 0 201.335 1.856 10 30 BDEERN Cc1nn(C)cc1[C@H]1CC[C@@](C)(C=O)O1 ZINC000306737070 398185656 /nfs/dbraw/zinc/18/56/56/398185656.db2.gz YMNDLXVBEPXXQD-MNOVXSKESA-N 0 0 208.261 1.538 10 30 BDEERN Cc1cc(N(C)[C@H](C)C/C(N)=N/O)nc(C)n1 ZINC000063090117 178101109 /nfs/dbraw/zinc/10/11/09/178101109.db2.gz NKMVNYCOCRCARC-MRVPVSSYSA-N 0 0 237.307 1.055 10 30 BDEERN C[C@@H](NS(=O)(=O)CCCCC#N)C1CC1 ZINC000109337171 136220962 /nfs/dbraw/zinc/22/09/62/136220962.db2.gz LGVBWLXYYUXCKT-SECBINFHSA-N 0 0 230.333 1.398 10 30 BDEERN C#C[C@@H](CCOCc1ccccc1)NN ZINC000306641362 361753832 /nfs/dbraw/zinc/75/38/32/361753832.db2.gz QOKGAXWSWCVPFQ-LBPRGKRZSA-N 0 0 204.273 1.058 10 30 BDEERN N#CCc1[nH]ccc(=O)c1C(F)(F)F ZINC000306642698 361772661 /nfs/dbraw/zinc/77/26/61/361772661.db2.gz ULIICSKCIBMBQQ-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCSCC[C@H]1C ZINC000306642665 361774515 /nfs/dbraw/zinc/77/45/15/361774515.db2.gz UJHNQNVHESWJAD-BDAKNGLRSA-N 0 0 215.318 1.453 10 30 BDEERN C=CCCOCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000155459866 323001262 /nfs/dbraw/zinc/00/12/62/323001262.db2.gz DLDSPWVSUBSUEI-GHMZBOCLSA-N 0 0 227.304 1.263 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(C)[C@@H]1CCOC1 ZINC000229673700 538939983 /nfs/dbraw/zinc/93/99/83/538939983.db2.gz UCGUFUFDWVJGPC-USWWRNFRSA-N 0 0 228.288 1.524 10 30 BDEERN Cc1ccc(-c2cc(C#N)nc(N)n2)o1 ZINC000114866829 178319021 /nfs/dbraw/zinc/31/90/21/178319021.db2.gz VPSWGUQCMDAPGJ-UHFFFAOYSA-N 0 0 200.201 1.499 10 30 BDEERN Cc1ccc(C#N)c(N2C[C@@H](C)[C@H](CO)C2)n1 ZINC000302721034 178363122 /nfs/dbraw/zinc/36/31/22/178363122.db2.gz MAELAUINYSMJMS-SKDRFNHKSA-N 0 0 231.299 1.326 10 30 BDEERN CCC(CC)N(CCO)c1ncc(N)cc1C#N ZINC000042501299 168373396 /nfs/dbraw/zinc/37/33/96/168373396.db2.gz JKHKYVUFRSODCB-UHFFFAOYSA-N 0 0 248.330 1.523 10 30 BDEERN Cc1ccc(C(=O)C2=C(O)C(=O)OC2)s1 ZINC000039098742 178371592 /nfs/dbraw/zinc/37/15/92/178371592.db2.gz QHHMMDWGTJSZKR-UHFFFAOYSA-N 0 0 224.237 1.608 10 30 BDEERN CCC(CC)NC(=O)CN(C)[C@@H](C)CC#N ZINC000063095397 168377021 /nfs/dbraw/zinc/37/70/21/168377021.db2.gz XKQVXUYJCHFCRN-JTQLQIEISA-N 0 0 225.336 1.525 10 30 BDEERN C#CC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000405488726 538959837 /nfs/dbraw/zinc/95/98/37/538959837.db2.gz IYMPWZGIDHIXMN-JTQLQIEISA-N 0 0 237.299 1.836 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CO[C@@H](C)[C@@H]2C ZINC000405574058 538960307 /nfs/dbraw/zinc/96/03/07/538960307.db2.gz FBTGLFAWMCDECY-QSFUFRPTSA-N 0 0 228.288 1.522 10 30 BDEERN C#CCC(=O)C1(CNC(=O)OC(C)(C)C)CC1 ZINC000405759055 538961142 /nfs/dbraw/zinc/96/11/42/538961142.db2.gz ZOKQYDBDKMQNRV-UHFFFAOYSA-N 0 0 237.299 1.884 10 30 BDEERN CC(C)(C)OC(=O)NCC(=O)C1=CCCCO1 ZINC000405579902 538960565 /nfs/dbraw/zinc/96/05/65/538960565.db2.gz FIHJJBGQTBKMFR-UHFFFAOYSA-N 0 0 241.287 1.775 10 30 BDEERN CC(=O)N1CC[C@H](c2ccccc2C#N)C1 ZINC000616613258 349608558 /nfs/dbraw/zinc/60/85/58/349608558.db2.gz ZZHRFIZACCNIMP-LBPRGKRZSA-N 0 0 214.268 1.894 10 30 BDEERN COCCN(CC#N)C[C@H]1Cc2ccccc21 ZINC000317171970 342723185 /nfs/dbraw/zinc/72/31/85/342723185.db2.gz ORHWCJYUUHTLHI-CYBMUJFWSA-N 0 0 230.311 1.798 10 30 BDEERN NC(=O)c1cc2c(cccc2OC[C@H]2CO2)[nH]1 ZINC000004974209 342755312 /nfs/dbraw/zinc/75/53/12/342755312.db2.gz PPFALTLMNHVYKA-SSDOTTSWSA-N 0 0 232.239 1.044 10 30 BDEERN C[C@H](c1ccc(C#N)c(F)c1)n1cncc1CO ZINC000146353996 342768263 /nfs/dbraw/zinc/76/82/63/342768263.db2.gz BOJUFUGDSVOFOY-SECBINFHSA-N 0 0 245.257 1.995 10 30 BDEERN CC(C)(C(=O)C1=CCCC1)S(C)(=O)=O ZINC000069693216 342808692 /nfs/dbraw/zinc/80/86/92/342808692.db2.gz GXDFHTWIQRLFFG-UHFFFAOYSA-N 0 0 216.302 1.489 10 30 BDEERN C=C(Br)CN1CCN(CC#N)CC1 ZINC000070994879 361925573 /nfs/dbraw/zinc/92/55/73/361925573.db2.gz ONLPOJZZJDZTTM-UHFFFAOYSA-N 0 0 244.136 1.036 10 30 BDEERN Cc1ccc(N/C(N)=N/O)cc1Br ZINC000070994280 361925868 /nfs/dbraw/zinc/92/58/68/361925868.db2.gz BIPFBZJCWIWTJH-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN CNC(=NN)c1cccc(Cl)c1Cl ZINC000042035097 361926561 /nfs/dbraw/zinc/92/65/61/361926561.db2.gz PJSDHFWFJNSPKL-UHFFFAOYSA-N 0 0 218.087 1.833 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@]1(C)CCOC ZINC000212074313 539027486 /nfs/dbraw/zinc/02/74/86/539027486.db2.gz IYUWRXMJDDVEOR-NEPJUHHUSA-N 0 0 230.304 1.914 10 30 BDEERN C[C@@H]1OCC[C@]1(C#N)NCC(F)(F)F ZINC000134419223 342841516 /nfs/dbraw/zinc/84/15/16/342841516.db2.gz DDRLPVJJBHIJBO-NKWVEPMBSA-N 0 0 208.183 1.209 10 30 BDEERN C[C@H]1OCC[C@@]1(C#N)NCC(F)(F)F ZINC000134419241 342841589 /nfs/dbraw/zinc/84/15/89/342841589.db2.gz DDRLPVJJBHIJBO-RQJHMYQMSA-N 0 0 208.183 1.209 10 30 BDEERN C#C[C@@H](CC)N1C(=O)c2ccccc2C1=O ZINC000229916355 342853968 /nfs/dbraw/zinc/85/39/68/342853968.db2.gz UMECUYLCPWODKB-VIFPVBQESA-N 0 0 213.236 1.694 10 30 BDEERN C=CC1CCN(C(=O)N[C@@H]2CCO[C@H]2C)CC1 ZINC000134455075 342855122 /nfs/dbraw/zinc/85/51/22/342855122.db2.gz BJSYFDXAIOMIAS-CMPLNLGQSA-N 0 0 238.331 1.771 10 30 BDEERN O=C1CSC(=NN=Cc2ccc(O)cc2)N1 ZINC000254344742 398307775 /nfs/dbraw/zinc/30/77/75/398307775.db2.gz ZVMCAELHFXHTMC-UHFFFAOYSA-N 0 0 235.268 1.785 10 30 BDEERN C#C[C@@H](CC)NC(=O)C(C)(C)Br ZINC000229933677 342857411 /nfs/dbraw/zinc/85/74/11/342857411.db2.gz HXOAMXQVIZRYLO-ZETCQYMHSA-N 0 0 232.121 1.688 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1[N+](=O)[O-] ZINC000309202327 342910827 /nfs/dbraw/zinc/91/08/27/342910827.db2.gz YUPMZQVTLJWZCE-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN CCN(C)c1noc(-c2ccnc(C#N)c2)n1 ZINC000234011770 342991409 /nfs/dbraw/zinc/99/14/09/342991409.db2.gz MNVXVMDCTMIDOJ-UHFFFAOYSA-N 0 0 229.243 1.459 10 30 BDEERN C=CC(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000071508216 362005077 /nfs/dbraw/zinc/00/50/77/362005077.db2.gz KPBLRYSORQOCGF-UHFFFAOYSA-N 0 0 201.225 1.940 10 30 BDEERN O=C(N[C@@H]1CCCNC1=O)N[C@@H]1C=CCCC1 ZINC000329799810 136263114 /nfs/dbraw/zinc/26/31/14/136263114.db2.gz HWJQOAMLPLKYKA-NXEZZACHSA-N 0 0 237.303 1.718 10 30 BDEERN CS(=O)(=O)OC[C@H]1C[C@@H]1C(F)(F)F ZINC000306356891 343076657 /nfs/dbraw/zinc/07/66/57/343076657.db2.gz YLDWXYPYOKASRF-UHNVWZDZSA-N 0 0 218.196 1.161 10 30 BDEERN CCO/N=C(\C)c1c(O)cc(C)n(C)c1=O ZINC000106106608 259349244 /nfs/dbraw/zinc/34/92/44/259349244.db2.gz CRVYOCUCNFJSFJ-XYOKQWHBSA-N 0 0 224.260 1.160 10 30 BDEERN C=C1C(=O)c2c(O)cc(O)cc2C(=O)C1OC ZINC000219948362 343121373 /nfs/dbraw/zinc/12/13/73/343121373.db2.gz MMVQTVRCJUHCSV-UHFFFAOYSA-N 0 0 234.207 1.397 10 30 in-vitro BDEERN C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COC ZINC000144156259 343130604 /nfs/dbraw/zinc/13/06/04/343130604.db2.gz JHPMEEPOBKAGNP-CRFKAAPMSA-N 0 0 214.305 1.777 10 30 BDEERN CC[C@H](C#N)S(=O)(=O)c1cccs1 ZINC000043557722 343143990 /nfs/dbraw/zinc/14/39/90/343143990.db2.gz VYYLJYFCZODCDW-SSDOTTSWSA-N 0 0 215.299 1.824 10 30 BDEERN C[C@H](CC#N)N1CCN(CC(F)(F)F)CC1 ZINC000058575414 136277350 /nfs/dbraw/zinc/27/73/50/136277350.db2.gz YPBIKONMJQVYHS-SECBINFHSA-N 0 0 235.253 1.468 10 30 BDEERN CNC(=O)O/N=C1/NN=C(C)CC1(C)C ZINC000238355259 343255817 /nfs/dbraw/zinc/25/58/17/343255817.db2.gz QUJPBOHTVDKKMI-UHFFFAOYSA-N 0 0 212.253 1.051 10 30 BDEERN N#Cc1cc(NC[C@H]2CCCC[C@H]2O)ncn1 ZINC000310065875 343257136 /nfs/dbraw/zinc/25/71/36/343257136.db2.gz BICYWOYBXKOHBP-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2C=CC(=O)[C@@H]2C1 ZINC000040448477 343404049 /nfs/dbraw/zinc/40/40/49/343404049.db2.gz KQABZJNBTQCLPD-RKDXNWHRSA-N 0 0 223.272 1.608 10 30 BDEERN Cn1cccc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000335737792 136351137 /nfs/dbraw/zinc/35/11/37/136351137.db2.gz UPFWFZAVYKYYOD-ZJUUUORDSA-N 0 0 217.272 1.447 10 30 BDEERN C#C[C@H](NN)c1nscc1Br ZINC000404961574 343662973 /nfs/dbraw/zinc/66/29/73/343662973.db2.gz VNEGPNDMBQZLAZ-YFKPBYRVSA-N 0 0 232.106 1.043 10 30 BDEERN COC(=O)c1ccccc1C#C[C@H](C)O ZINC000022203331 343720145 /nfs/dbraw/zinc/72/01/45/343720145.db2.gz OZQRJGKBWOPJKZ-VIFPVBQESA-N 0 0 204.225 1.206 10 30 BDEERN O=c1c2ccsc2ccn1C[C@@H]1CO1 ZINC000157789616 343722975 /nfs/dbraw/zinc/72/29/75/343722975.db2.gz MFLUDSLWOUNISF-SSDOTTSWSA-N 0 0 207.254 1.462 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCC(=O)NCC1CC1 ZINC000393168802 343754951 /nfs/dbraw/zinc/75/49/51/343754951.db2.gz NYSFDJLGDARREH-RYUDHWBXSA-N 0 0 235.331 1.185 10 30 BDEERN C#C[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C ZINC000409431953 343824526 /nfs/dbraw/zinc/82/45/26/343824526.db2.gz MQFUEFXUQVRYOP-MRVPVSSYSA-N 0 0 209.245 1.546 10 30 BDEERN C#C[C@H](NC(=O)C#CBr)C(C)(C)C ZINC000306486796 343824898 /nfs/dbraw/zinc/82/48/98/343824898.db2.gz JJKFFIJBAZRNCE-QMMMGPOBSA-N 0 0 242.116 1.506 10 30 BDEERN COC[C@]12CN(C(=O)CC#N)C[C@H]1CCCC2 ZINC000409430653 343808790 /nfs/dbraw/zinc/80/87/90/343808790.db2.gz ISKTXVDSSPMKQT-YPMHNXCESA-N 0 0 236.315 1.565 10 30 BDEERN O=CCn1nc(-c2cnccn2)cc1C1CC1 ZINC000409439862 343853333 /nfs/dbraw/zinc/85/33/33/343853333.db2.gz JYJVIZNSVNGQNG-UHFFFAOYSA-N 0 0 228.255 1.416 10 30 BDEERN N#CCn1cc(CO)c(-c2ccsc2)n1 ZINC000409439955 343853918 /nfs/dbraw/zinc/85/39/18/343853918.db2.gz QZPOVZSBQSQCQN-UHFFFAOYSA-N 0 0 219.269 1.627 10 30 BDEERN NC(=NO)c1ccc(N2CCCCC2)o1 ZINC000409440081 343854093 /nfs/dbraw/zinc/85/40/93/343854093.db2.gz JOHLHBNLWXWTPA-UHFFFAOYSA-N 0 0 209.249 1.364 10 30 BDEERN CCn1cc(CC=O)c(-c2cnccn2)n1 ZINC000409437487 343843558 /nfs/dbraw/zinc/84/35/58/343843558.db2.gz HATSZMZFMLRKJE-UHFFFAOYSA-N 0 0 216.244 1.101 10 30 BDEERN C#CCn1cc(CCO)c(-c2cccnc2)n1 ZINC000409439199 343847089 /nfs/dbraw/zinc/84/70/89/343847089.db2.gz OHFDWBAKQFVQIS-UHFFFAOYSA-N 0 0 227.267 1.113 10 30 BDEERN C#CCON=c1cc(N)[nH]cc1Br ZINC000306615917 343879663 /nfs/dbraw/zinc/87/96/63/343879663.db2.gz BRJJDWNMNIBBAE-UHFFFAOYSA-N 0 0 242.076 1.403 10 30 BDEERN N#CCc1cn(CCF)nc1C(F)(F)F ZINC000409441697 343860403 /nfs/dbraw/zinc/86/04/03/343860403.db2.gz ZLXXOMDMOJCUIG-UHFFFAOYSA-N 0 0 221.157 1.937 10 30 BDEERN N#C[C@@H](c1cccc(Cl)c1)N1CC(O)C1 ZINC000409441783 343861174 /nfs/dbraw/zinc/86/11/74/343861174.db2.gz QUNDWJBTMFOJLP-NSHDSACASA-N 0 0 222.675 1.581 10 30 BDEERN N#C[C@H](c1ccccc1Cl)N1CC(O)C1 ZINC000409441810 343861231 /nfs/dbraw/zinc/86/12/31/343861231.db2.gz REVUKDVQUBSIJS-LLVKDONJSA-N 0 0 222.675 1.581 10 30 BDEERN C#CCn1nc(-c2ccccc2)cc1CO ZINC000409443634 343862305 /nfs/dbraw/zinc/86/23/05/343862305.db2.gz QQNNMOSNWYNADS-UHFFFAOYSA-N 0 0 212.252 1.676 10 30 BDEERN N#C[C@@H](N)c1cc2cccc3c2n(c1=O)CC3 ZINC000409443630 343862469 /nfs/dbraw/zinc/86/24/69/343862469.db2.gz QPAYEPLAZJRORC-LLVKDONJSA-N 0 0 225.251 1.081 10 30 BDEERN C#CCn1nc(-c2cccnc2)cc1C#N ZINC000409443042 343865673 /nfs/dbraw/zinc/86/56/73/343865673.db2.gz FWSNJGUMCCNSSY-UHFFFAOYSA-N 0 0 208.224 1.450 10 30 BDEERN N#CCn1nc(C(F)(F)F)cc1C=O ZINC000409443331 343866488 /nfs/dbraw/zinc/86/64/88/343866488.db2.gz LHYZBOXRTLKBGO-UHFFFAOYSA-N 0 0 203.123 1.238 10 30 BDEERN CCn1c2ccccc2cc([C@@H](N)C#N)c1=O ZINC000409444075 343867578 /nfs/dbraw/zinc/86/75/78/343867578.db2.gz ZPAGGDLLQAHTEJ-NSHDSACASA-N 0 0 227.267 1.545 10 30 BDEERN O=C[C@@H]1CCCN(c2ccc(Cl)nn2)C1 ZINC000054268671 343885131 /nfs/dbraw/zinc/88/51/31/343885131.db2.gz RRWFLDDICCRQQB-MRVPVSSYSA-N 0 0 225.679 1.545 10 30 BDEERN CS(=O)(=O)OCc1cnc(Cl)c(C#N)c1 ZINC000221989563 349898797 /nfs/dbraw/zinc/89/87/97/349898797.db2.gz FISOIJIGOUKPJP-UHFFFAOYSA-N 0 0 246.675 1.083 10 30 BDEERN NN=C1NC=C(c2ccccc2)CS1 ZINC000072417648 343958902 /nfs/dbraw/zinc/95/89/02/343958902.db2.gz GLFQDLJOJQTEJX-UHFFFAOYSA-N 0 0 205.286 1.594 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@@]1(C)CCCS1 ZINC000127323571 344140250 /nfs/dbraw/zinc/14/02/50/344140250.db2.gz JSYDEQLUXZEFET-PSASIEDQSA-N 0 0 212.318 1.548 10 30 BDEERN COC(=O)/C(=C/c1ccc(O)cc1)C(C)=O ZINC000082147218 344151386 /nfs/dbraw/zinc/15/13/86/344151386.db2.gz FCBLHSBVRNVACN-YRNVUSSQSA-N 0 0 220.224 1.538 10 30 BDEERN C[C@@H]1[C@H](C(=O)N[C@H](C#N)C2CC2)C1(F)F ZINC000408231908 344268030 /nfs/dbraw/zinc/26/80/30/344268030.db2.gz QEEIJJSFMUDIHR-LPBLVHEISA-N 0 0 214.215 1.306 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1/C(N)=N/O ZINC000061886666 344424424 /nfs/dbraw/zinc/42/44/24/344424424.db2.gz OOUWOEUEJXHCLK-HTQZYQBOSA-N 0 0 243.307 1.426 10 30 BDEERN C#C[C@H](NN)c1cc(C)cc(Br)c1 ZINC000158069939 344375101 /nfs/dbraw/zinc/37/51/01/344375101.db2.gz RZGMLNLGCVIJAI-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN CCOC(=O)C/C(=N/C(=O)C(C)(C)C)OCC ZINC000223497256 344403634 /nfs/dbraw/zinc/40/36/34/344403634.db2.gz GTAQNULUHVMTBU-LCYFTJDESA-N 0 0 243.303 1.947 10 30 BDEERN N#Cc1cc(-c2cnccn2)nc(C2CC2)n1 ZINC000409438036 344463087 /nfs/dbraw/zinc/46/30/87/344463087.db2.gz JYSDHOYHVFLIGS-UHFFFAOYSA-N 0 0 223.239 1.683 10 30 BDEERN COCCn1nc(-c2ccccn2)cc1C#N ZINC000409443738 344466734 /nfs/dbraw/zinc/46/67/34/344466734.db2.gz SRODNEPDFBIEPF-UHFFFAOYSA-N 0 0 228.255 1.463 10 30 BDEERN COC(=O)c1c2c(nc(Cl)c1C#N)CCC2 ZINC000409442163 344467251 /nfs/dbraw/zinc/46/72/51/344467251.db2.gz TVUXRFXGANPJNG-UHFFFAOYSA-N 0 0 236.658 1.882 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000408321760 344502200 /nfs/dbraw/zinc/50/22/00/344502200.db2.gz QIQSHGYCNXQWJK-GHMZBOCLSA-N 0 0 247.360 1.033 10 30 BDEERN N#CCNC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109122074 344520738 /nfs/dbraw/zinc/52/07/38/344520738.db2.gz WFNUWORKYJWUDG-BDAKNGLRSA-N 0 0 236.221 1.708 10 30 BDEERN C[C@H]1C[C@](Br)(C#N)CCO1 ZINC000127718049 344621926 /nfs/dbraw/zinc/62/19/26/344621926.db2.gz CKGHDWMALIRIKR-BQBZGAKWSA-N 0 0 204.067 1.843 10 30 BDEERN C[C@@H]1[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)C1(F)F ZINC000408233427 344802113 /nfs/dbraw/zinc/80/21/13/344802113.db2.gz UPEASFRQNIZWRW-FNCVBFRFSA-N 0 0 228.242 1.696 10 30 BDEERN N#CCc1nccc(OC(F)(F)F)c1N ZINC000238661338 344822201 /nfs/dbraw/zinc/82/22/01/344822201.db2.gz YRRRJLQKQPIGEB-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN CSCC[C@H](C=O)NC(=O)OC(C)(C)C ZINC000118815644 344826044 /nfs/dbraw/zinc/82/60/44/344826044.db2.gz AAJVCQPQGWUYMD-MRVPVSSYSA-N 0 0 233.333 1.832 10 30 BDEERN CC(C)(C#N)C(=O)N[C@@H]1Cc2ccccc2[C@@H]1O ZINC000178692152 534975274 /nfs/dbraw/zinc/97/52/74/534975274.db2.gz YKDHEAOKTPGVNG-NEPJUHHUSA-N 0 0 244.294 1.311 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCC(C)(C)C1 ZINC000235560151 344938235 /nfs/dbraw/zinc/93/82/35/344938235.db2.gz ZQZAFJXYHHNGHT-JGVFFNPUSA-N 0 0 201.335 2.000 10 30 BDEERN C#C[C@H](C)Oc1ncnc(N)c1Br ZINC000235537768 344933789 /nfs/dbraw/zinc/93/37/89/344933789.db2.gz HNSFHHDZFDDOQF-YFKPBYRVSA-N 0 0 242.076 1.222 10 30 BDEERN N#C[C@]1(N2CCOCC2)CCCSC1 ZINC000061590828 344978935 /nfs/dbraw/zinc/97/89/35/344978935.db2.gz UJSSXQOCRBIQEL-SNVBAGLBSA-N 0 0 212.318 1.108 10 30 BDEERN N#Cc1cc(CO)cc(OC(F)(F)F)n1 ZINC000238724754 344990708 /nfs/dbraw/zinc/99/07/08/344990708.db2.gz RXAVGMVBGLOYSD-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN CC(C)OC(=O)N1CCC(=NO)CC1 ZINC000044240309 344990848 /nfs/dbraw/zinc/99/08/48/344990848.db2.gz HXGLLYNJWOVSSC-UHFFFAOYSA-N 0 0 200.238 1.457 10 30 BDEERN N#Cc1ccc(CO)nc1OC(F)(F)F ZINC000238725335 344992794 /nfs/dbraw/zinc/99/27/94/344992794.db2.gz LCDZZMZBXVGEIX-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1ncc(CO)cc1OC(F)(F)F ZINC000238728516 345119237 /nfs/dbraw/zinc/11/92/37/345119237.db2.gz YJZMQCYIZWBUKS-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#CCc1c[nH]cc(OC(F)(F)F)c1=O ZINC000238717396 345119268 /nfs/dbraw/zinc/11/92/68/345119268.db2.gz PTFPHLOJKOBZLC-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN Cc1nc(C[C@H]2CCCN(C(=O)CC#N)C2)no1 ZINC000408313804 345124866 /nfs/dbraw/zinc/12/48/66/345124866.db2.gz NAYRAQWHHVQQGM-SNVBAGLBSA-N 0 0 248.286 1.073 10 30 BDEERN C#CCNC(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000158720347 345367569 /nfs/dbraw/zinc/36/75/69/345367569.db2.gz XZFWVISKPJVIGS-VXGBXAGGSA-N 0 0 205.301 1.952 10 30 BDEERN CC1(C)CN(C(=O)CS)CCS1 ZINC000133441230 345374915 /nfs/dbraw/zinc/37/49/15/345374915.db2.gz JQISAQPDIZXITL-UHFFFAOYSA-N 0 0 205.348 1.270 10 30 BDEERN CC1CC(C(=O)Nc2ccc(C#N)cn2)C1 ZINC000084792862 345526732 /nfs/dbraw/zinc/52/67/32/345526732.db2.gz JSRLDERMMUINOC-UHFFFAOYSA-N 0 0 215.256 1.938 10 30 BDEERN C=C(Br)CNc1ccc(N)nn1 ZINC000159967734 345593745 /nfs/dbraw/zinc/59/37/45/345593745.db2.gz RELCBYCHSLHCSC-UHFFFAOYSA-N 0 0 229.081 1.379 10 30 BDEERN CCC[C@@H](CC(=O)OC)Nc1ccc(C#N)nn1 ZINC000092947142 345649114 /nfs/dbraw/zinc/64/91/14/345649114.db2.gz MIDYKDSOMFZZQL-VIFPVBQESA-N 0 0 248.286 1.492 10 30 BDEERN CCC[C@H](CC(=O)OC)Nc1ccc(C#N)nn1 ZINC000092947144 345649221 /nfs/dbraw/zinc/64/92/21/345649221.db2.gz MIDYKDSOMFZZQL-SECBINFHSA-N 0 0 248.286 1.492 10 30 BDEERN N#Cc1c(OC/C=C/CO)cccc1[N+](=O)[O-] ZINC000114243201 345756005 /nfs/dbraw/zinc/75/60/05/345756005.db2.gz KBUWQVBWHRHOCK-OWOJBTEDSA-N 0 0 234.211 1.394 10 30 BDEERN C=C(C)[C@H](Nc1ccccc1C)C(N)=O ZINC000158875647 345738285 /nfs/dbraw/zinc/73/82/85/345738285.db2.gz NWSUSUBFQUBOMV-NSHDSACASA-N 0 0 204.273 1.837 10 30 BDEERN CN1CCN(c2ccccc2CC=O)CC1 ZINC000215461933 345849329 /nfs/dbraw/zinc/84/93/29/345849329.db2.gz SDBYWUWPPAGVHT-UHFFFAOYSA-N 0 0 218.300 1.180 10 30 BDEERN C[C@@H]1C[C@H](C)[C@H](C)N(C(=O)CS)C1 ZINC000166880870 345926045 /nfs/dbraw/zinc/92/60/45/345926045.db2.gz VGBPTBIKOUUSNS-VGMNWLOBSA-N 0 0 201.335 1.809 10 30 BDEERN Cn1nc(CC[C@@H]2CO2)c2ccccc21 ZINC000148311490 345912144 /nfs/dbraw/zinc/91/21/44/345912144.db2.gz GSYVFZFVSRXFOR-SECBINFHSA-N 0 0 202.257 1.905 10 30 BDEERN Cc1ccnc(N2CCCC[C@@H]2C=O)n1 ZINC000061860041 345964246 /nfs/dbraw/zinc/96/42/46/345964246.db2.gz CZQQVVQNEIWXLJ-SNVBAGLBSA-N 0 0 205.261 1.343 10 30 BDEERN CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061889796 346173996 /nfs/dbraw/zinc/17/39/96/346173996.db2.gz FTQCAQIRBYMOEA-BDAKNGLRSA-N 0 0 216.306 1.006 10 30 BDEERN N#CCNC(=O)c1cc(Cl)nnc1Cl ZINC000236035185 346185357 /nfs/dbraw/zinc/18/53/57/346185357.db2.gz BTONHTIUUCQKEJ-UHFFFAOYSA-N 0 0 231.042 1.037 10 30 BDEERN N#Cc1sc(NCC(F)F)cc1N ZINC000236341778 346228182 /nfs/dbraw/zinc/22/81/82/346228182.db2.gz ZHVZZWYNZVVSDP-UHFFFAOYSA-N 0 0 203.217 1.879 10 30 BDEERN C#C[C@H](C)Nc1nc(N)cc(Br)n1 ZINC000167245204 346219549 /nfs/dbraw/zinc/21/95/49/346219549.db2.gz LXQWGNDGQQHVPJ-YFKPBYRVSA-N 0 0 241.092 1.255 10 30 BDEERN Cc1cccc(C(=O)NC[C@@H](C)/C(N)=N/O)c1C ZINC000054155404 179016993 /nfs/dbraw/zinc/01/69/93/179016993.db2.gz IUTATVNVZSHUBB-SECBINFHSA-N 0 0 249.314 1.416 10 30 BDEERN N#Cc1cncc(N2CCC[C@H]2CCCO)n1 ZINC000401447920 346713926 /nfs/dbraw/zinc/71/39/26/346713926.db2.gz JOQVJBCWTFHPBF-NSHDSACASA-N 0 0 232.287 1.090 10 30 BDEERN Cc1cccc(S(=O)(=O)CCC#N)c1 ZINC000020223304 179176233 /nfs/dbraw/zinc/17/62/33/179176233.db2.gz QNQPURYSVMFRPA-UHFFFAOYSA-N 0 0 209.270 1.682 10 30 BDEERN C[C@@H](C#N)S(=O)(=O)CC1CCCC1 ZINC000062836345 347170398 /nfs/dbraw/zinc/17/03/98/347170398.db2.gz IZNJRXLANLYKRE-QMMMGPOBSA-N 0 0 201.291 1.503 10 30 BDEERN C[C@H](C#N)S(=O)(=O)CC1CCCC1 ZINC000062836346 347170545 /nfs/dbraw/zinc/17/05/45/347170545.db2.gz IZNJRXLANLYKRE-MRVPVSSYSA-N 0 0 201.291 1.503 10 30 BDEERN Cc1cccc([C@H](C#N)N2CCN(C)CC2)c1 ZINC000019934134 179192058 /nfs/dbraw/zinc/19/20/58/179192058.db2.gz KPESPHWIWFWUKP-AWEZNQCLSA-N 0 0 229.327 1.807 10 30 BDEERN CC1=CCCN(c2nccc(C#N)n2)C1 ZINC000230812318 347505847 /nfs/dbraw/zinc/50/58/47/347505847.db2.gz AUFJDLBSHIIDHC-UHFFFAOYSA-N 0 0 200.245 1.505 10 30 BDEERN Cn1cc(C#N)c(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000252815470 347589999 /nfs/dbraw/zinc/58/99/99/347589999.db2.gz VFEQMSWLRIZCEG-AYMMMOKOSA-N 0 0 230.271 1.276 10 30 BDEERN Cc1ccccc1CN1C[C@H](C#N)CC1=O ZINC000011893912 179277008 /nfs/dbraw/zinc/27/70/08/179277008.db2.gz YNNPOVAOVOYKHX-NSHDSACASA-N 0 0 214.268 1.867 10 30 BDEERN Cc1ccccc1N(C)C[C@](C)(N)C#N ZINC000049989325 179294822 /nfs/dbraw/zinc/29/48/22/179294822.db2.gz XICLFSRJBMFJCK-GFCCVEGCSA-N 0 0 203.289 1.672 10 30 BDEERN CCC[C@H](O)C[NH2+][C@H]1CCCC[C@H]1C#N ZINC000253011327 347870224 /nfs/dbraw/zinc/87/02/24/347870224.db2.gz CIIPMDOWIZICCM-SRVKXCTJSA-N 0 0 210.321 1.819 10 30 BDEERN CC#CC#C/C=C1\C=C[C@@]2(CCCO2)O1 ZINC000005158074 347909007 /nfs/dbraw/zinc/90/90/07/347909007.db2.gz WTRXKCNFPMTAJV-BWODNOAJSA-N 0 0 200.237 1.990 10 30 biogenic,in-vitro BDEERN CC#CCN1CCN(Cc2cnc(C)s2)CC1 ZINC000119126931 348199657 /nfs/dbraw/zinc/19/96/57/348199657.db2.gz RQQYOVGINVCBAV-UHFFFAOYSA-N 0 0 249.383 1.592 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCc1ncccn1 ZINC000595689004 348314927 /nfs/dbraw/zinc/31/49/27/348314927.db2.gz JXRSHPQSVBOCLM-QWRGUYRKSA-N 0 0 216.288 1.649 10 30 BDEERN CCN1CC[C@H](N[C@H]2CCCC[C@@H]2C#N)C1=O ZINC000595689230 348314972 /nfs/dbraw/zinc/31/49/72/348314972.db2.gz KNRHWQNNJAKBGL-WOPDTQHZSA-N 0 0 235.331 1.279 10 30 BDEERN C[C@H](CN[C@H]1CCCC[C@@H]1C#N)S(C)(=O)=O ZINC000595690002 348315567 /nfs/dbraw/zinc/31/55/67/348315567.db2.gz OFHKUMIVAMETAE-MXWKQRLJSA-N 0 0 244.360 1.091 10 30 BDEERN N#C[C@H](c1ccsc1)N1CCOCC1 ZINC000037357416 348346685 /nfs/dbraw/zinc/34/66/85/348346685.db2.gz FWBUUNLIEOHMED-SNVBAGLBSA-N 0 0 208.286 1.645 10 30 BDEERN CN(CCC#N)c1nsnc1Cl ZINC000037371973 348355354 /nfs/dbraw/zinc/35/53/54/348355354.db2.gz DIWRTLNRNCKGHD-UHFFFAOYSA-N 0 0 202.670 1.541 10 30 BDEERN N#Cc1ccc(NC2CC(CO)C2)cn1 ZINC000596569320 348581464 /nfs/dbraw/zinc/58/14/64/348581464.db2.gz UJBTWWZWEYFQJK-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN COc1cccc(C(=O)N[C@H](C)C#N)c1C ZINC000596969235 348637480 /nfs/dbraw/zinc/63/74/80/348637480.db2.gz XWAKGYHIYLEMJT-MRVPVSSYSA-N 0 0 218.256 1.646 10 30 BDEERN CSCC(=O)N[C@@H]1CCCC[C@@H]1C#N ZINC000598074904 348878730 /nfs/dbraw/zinc/87/87/30/348878730.db2.gz AYIRFLLVLTWGPX-RKDXNWHRSA-N 0 0 212.318 1.548 10 30 BDEERN C[C@@]1(C#N)CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000598421586 348958914 /nfs/dbraw/zinc/95/89/14/348958914.db2.gz JTSPOEUOJDEKOX-NOHGZBONSA-N 0 0 218.300 1.795 10 30 BDEERN Cc1nccnc1CN[C@H]1CCCC[C@H]1C#N ZINC000598672517 349019673 /nfs/dbraw/zinc/01/96/73/349019673.db2.gz ABBGURMMRFLMRA-RYUDHWBXSA-N 0 0 230.315 1.957 10 30 BDEERN COCc1nc(C#N)c(N2CCCCC2)o1 ZINC000616574825 349081139 /nfs/dbraw/zinc/08/11/39/349081139.db2.gz YMMAWCHQKKDIBL-UHFFFAOYSA-N 0 0 221.260 1.683 10 30 BDEERN Cc1csc(SCC[C@H](N)C#N)n1 ZINC000062455778 179792191 /nfs/dbraw/zinc/79/21/91/179792191.db2.gz LZRQWTQUQPCJSI-ZETCQYMHSA-N 0 0 213.331 1.785 10 30 BDEERN CCOC(=O)[C@](O)(CCC#N)c1ccccc1 ZINC000256730885 349381675 /nfs/dbraw/zinc/38/16/75/349381675.db2.gz TVKQGYHAIUNGCZ-ZDUSSCGKSA-N 0 0 233.267 1.741 10 30 BDEERN C=CCC[C@@H](O)c1c([N+](=O)[O-])cnn1C ZINC000216879736 350021224 /nfs/dbraw/zinc/02/12/24/350021224.db2.gz IBSVSHZJDPSKII-MRVPVSSYSA-N 0 0 211.221 1.328 10 30 BDEERN CCc1nn(C)cc1[C@H]1CC(=O)C=CO1 ZINC000167947392 349421217 /nfs/dbraw/zinc/42/12/17/349421217.db2.gz JZKPCOQGNJWWKH-LLVKDONJSA-N 0 0 206.245 1.527 10 30 BDEERN C=C(Cl)CN1CC[C@H](C)[C@H]1C(=O)[O-] ZINC000299915824 350038255 /nfs/dbraw/zinc/03/82/55/350038255.db2.gz VJWWHAUJEXMPSM-XPUUQOCRSA-N 0 0 203.669 1.534 10 30 BDEERN N#C[C@H]1CN(C(=O)OCc2ccccc2)CCN1 ZINC000199703322 350139308 /nfs/dbraw/zinc/13/93/08/350139308.db2.gz LDFKVLLZTZZDMJ-LBPRGKRZSA-N 0 0 245.282 1.121 10 30 BDEERN Cc1nc2ccccc2n1C[C@@](C)(N)C#N ZINC000045183548 180103025 /nfs/dbraw/zinc/10/30/25/180103025.db2.gz RZQIKIBWNYUYEI-LBPRGKRZSA-N 0 0 214.272 1.586 10 30 BDEERN Cc1nc2ccccc2n1C[C@H](N)C#N ZINC000045321308 180104739 /nfs/dbraw/zinc/10/47/39/180104739.db2.gz SKQXYBOZBARCMK-SECBINFHSA-N 0 0 200.245 1.196 10 30 BDEERN CSc1nc(N)nc(N2CCCC2)c1C#N ZINC000309221474 350203075 /nfs/dbraw/zinc/20/30/75/350203075.db2.gz PKHBTHRAWDPUJR-UHFFFAOYSA-N 0 0 235.316 1.253 10 30 BDEERN C#CCNc1cc(C(=O)OCC)c(N)cc1F ZINC000725261881 538086645 /nfs/dbraw/zinc/08/66/45/538086645.db2.gz LXOVTGCVQWZTFB-UHFFFAOYSA-N 0 0 236.246 1.630 10 30 BDEERN N#Cc1cccnc1-n1cc(Cl)cn1 ZINC000038053455 350300267 /nfs/dbraw/zinc/30/02/67/350300267.db2.gz GSUBCIBMWLIITG-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)C#CBr)CO1 ZINC000401332317 350319998 /nfs/dbraw/zinc/31/99/98/350319998.db2.gz CXBPOELBZSZPHL-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN Cc1nn(-c2ccc(C#N)cn2)c(C)c1N ZINC000040516652 180326980 /nfs/dbraw/zinc/32/69/80/180326980.db2.gz WXMASLJABOGXSM-UHFFFAOYSA-N 0 0 213.244 1.338 10 30 BDEERN CCN(CC)[C@H](C#N)CNC(=O)OC(C)(C)C ZINC000226223896 350408619 /nfs/dbraw/zinc/40/86/19/350408619.db2.gz ZQSJBHDSPRJKEK-SNVBAGLBSA-N 0 0 241.335 1.745 10 30 BDEERN CC(C)(C)OC(=O)NC[C@@H](C#N)N1CCCC1 ZINC000226223943 350408812 /nfs/dbraw/zinc/40/88/12/350408812.db2.gz ZIFZNNTUEPIYET-SNVBAGLBSA-N 0 0 239.319 1.499 10 30 BDEERN CC(C)(C)OC(=O)NC[C@H](C#N)N1CCCC1 ZINC000226223951 350409242 /nfs/dbraw/zinc/40/92/42/350409242.db2.gz ZIFZNNTUEPIYET-JTQLQIEISA-N 0 0 239.319 1.499 10 30 BDEERN C=C(C)[C@H]1C=C[C@](O)(COC(C)=O)CC1 ZINC000034260059 350465796 /nfs/dbraw/zinc/46/57/96/350465796.db2.gz VFVJYMAACGYTMS-NWDGAFQWSA-N 0 0 210.273 1.823 10 30 in-vitro BDEERN O=c1ccc2cc(OC[C@@H]3CO3)ccc2[nH]1 ZINC000034432918 350468005 /nfs/dbraw/zinc/46/80/05/350468005.db2.gz DUPCWZHIWASNPP-SNVBAGLBSA-N 0 0 217.224 1.306 10 30 BDEERN N#Cc1cn(CCF)nc1-c1cnccn1 ZINC000409437101 350479460 /nfs/dbraw/zinc/47/94/60/350479460.db2.gz DNYPWXFHYOBIBY-UHFFFAOYSA-N 0 0 217.207 1.181 10 30 BDEERN N#CCn1nc(-c2cnccn2)c2c1CCC2 ZINC000409438174 350481106 /nfs/dbraw/zinc/48/11/06/350481106.db2.gz KIXJXZAOQLSWMJ-UHFFFAOYSA-N 0 0 225.255 1.352 10 30 BDEERN CC(=O)N1CCCOC[C@@H]1c1cccc(C#N)c1 ZINC000616598407 350665612 /nfs/dbraw/zinc/66/56/12/350665612.db2.gz YUSDIWZFYBTPKJ-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN Cc1noc(CN[C@H]2CCCC[C@H]2C#N)n1 ZINC000054825874 180489640 /nfs/dbraw/zinc/48/96/40/180489640.db2.gz PWBIBMBZCCNSQR-UWVGGRQHSA-N 0 0 220.276 1.550 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@H](O)C2)nc1 ZINC000309548802 350747705 /nfs/dbraw/zinc/74/77/05/350747705.db2.gz FDOPSIVYKWQMKU-MNOVXSKESA-N 0 0 217.272 1.669 10 30 BDEERN CC1CC(C#N)(C(=O)NCC[C@@H]2CCCO2)C1 ZINC000122344250 362983376 /nfs/dbraw/zinc/98/33/76/362983376.db2.gz NRIIMWQBBOEKCS-AKJDGMEZSA-N 0 0 236.315 1.612 10 30 BDEERN Cc1cnc(N2CCC(C=O)CC2)nc1 ZINC000063049373 350813420 /nfs/dbraw/zinc/81/34/20/350813420.db2.gz LZCAJUNMEZVFQA-UHFFFAOYSA-N 0 0 205.261 1.200 10 30 BDEERN C=C(CC)CN1CC[S@@](=O)C[C@@H]1C ZINC000306676328 350828595 /nfs/dbraw/zinc/82/85/95/350828595.db2.gz VWDSNUWPXFZFDJ-GXFFZTMASA-N 0 0 201.335 1.405 10 30 BDEERN CCOC(=O)c1nc(Cl)ccc1C#N ZINC000306719247 350880364 /nfs/dbraw/zinc/88/03/64/350880364.db2.gz KDSTWHYNBWYKCU-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN CO[C@@H]1CCC[C@@H]1C1(C=O)CCOCC1 ZINC000306721224 350888628 /nfs/dbraw/zinc/88/86/28/350888628.db2.gz DJVXXBYKJBWHNU-WDEREUQCSA-N 0 0 212.289 1.797 10 30 BDEERN CCn1nccc1[C@@H]1CCC[C@@H](C=O)O1 ZINC000306722116 350889689 /nfs/dbraw/zinc/88/96/89/350889689.db2.gz FKEYWLFEISQKCO-ONGXEEELSA-N 0 0 208.261 1.712 10 30 BDEERN Cc1ncc(CN[C@H]2CCC[C@H]2C#N)o1 ZINC000397880670 350985909 /nfs/dbraw/zinc/98/59/09/350985909.db2.gz AMLFEOVCZIUXCR-ONGXEEELSA-N 0 0 205.261 1.765 10 30 BDEERN C=C(C)[C@H](O)c1ncncc1Br ZINC000306763408 350993730 /nfs/dbraw/zinc/99/37/30/350993730.db2.gz JDHYGSUAOHKCRP-QMMMGPOBSA-N 0 0 229.077 1.849 10 30 BDEERN COC[C@@H]1C[C@@H](OC)CN1c1ccc(C#N)nc1 ZINC000343747402 350993774 /nfs/dbraw/zinc/99/37/74/350993774.db2.gz UXIQXANYAQTWLR-QWHCGFSZSA-N 0 0 247.298 1.193 10 30 BDEERN C1C[C@@H](NN=C2CCSCC2)CO1 ZINC000306768996 351001098 /nfs/dbraw/zinc/00/10/98/351001098.db2.gz ZWQAKVVBYCKKAZ-SECBINFHSA-N 0 0 200.307 1.248 10 30 BDEERN C[S@](=O)NC1(C#N)CCCCCC1 ZINC000306810267 351063976 /nfs/dbraw/zinc/06/39/76/351063976.db2.gz UCNZZFJCJQSBFK-ZDUSSCGKSA-N 0 0 200.307 1.486 10 30 BDEERN C[C@H]1CC(=O)C=C(Cc2cn(C)nn2)C1 ZINC000306810788 351078775 /nfs/dbraw/zinc/07/87/75/351078775.db2.gz VGGLMLJPRZLWIY-MRVPVSSYSA-N 0 0 205.261 1.283 10 30 BDEERN CC(=O)N1CCCOC[C@@H]1c1ccccc1C#N ZINC000616646977 351164228 /nfs/dbraw/zinc/16/42/28/351164228.db2.gz DIOLCKQBYSJPRH-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN N#Cc1ccc([C@H]2CN(C(N)=O)CCCO2)cc1 ZINC000616654589 351196803 /nfs/dbraw/zinc/19/68/03/351196803.db2.gz IWIRZDZXXDNVGK-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN CN1CCOCC[C@@H]1c1ccccc1C#N ZINC000616655672 351200662 /nfs/dbraw/zinc/20/06/62/351200662.db2.gz KTCNUDVSPRFTRG-CYBMUJFWSA-N 0 0 216.284 1.951 10 30 BDEERN N#Cc1cccc([C@H]2CCN(C(N)=O)CCO2)c1 ZINC000616665436 351222183 /nfs/dbraw/zinc/22/21/83/351222183.db2.gz WRRPYMQQEWVGPK-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN C=C(Br)Cn1nc(C)nc1C ZINC000306911788 351323652 /nfs/dbraw/zinc/32/36/52/351323652.db2.gz RFLFDOILWBJTBK-UHFFFAOYSA-N 0 0 216.082 1.804 10 30 BDEERN CN(O)C(=O)c1cc(Cl)nnc1Cl ZINC000306872448 351268079 /nfs/dbraw/zinc/26/80/79/351268079.db2.gz VFGZMEAAIJLUAV-UHFFFAOYSA-N 0 0 222.031 1.245 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CSC[C@@H]1C ZINC000306874261 351268873 /nfs/dbraw/zinc/26/88/73/351268873.db2.gz ZLWOUPXIOFOOQX-LYFYHCNISA-N 0 0 205.348 1.172 10 30 BDEERN COc1ccccc1NN=C(C#N)C#N ZINC000006019283 351376420 /nfs/dbraw/zinc/37/64/20/351376420.db2.gz JCUXZOWDFITKAT-UHFFFAOYSA-N 0 0 200.201 1.510 10 30 BDEERN C=C(Br)CNc1ccncn1 ZINC000168334049 351380732 /nfs/dbraw/zinc/38/07/32/351380732.db2.gz MYHYJQMLRIRFKW-UHFFFAOYSA-N 0 0 214.066 1.797 10 30 BDEERN N#Cc1nccc(Sc2ncns2)n1 ZINC000306998052 351412863 /nfs/dbraw/zinc/41/28/63/351412863.db2.gz AUGZDXANXWFRKM-UHFFFAOYSA-N 0 0 221.270 1.351 10 30 BDEERN C[C@H](NC(=O)C#CBr)C(C)(F)F ZINC000307121572 351489812 /nfs/dbraw/zinc/48/98/12/351489812.db2.gz UUBWIUBSTQNIHN-YFKPBYRVSA-N 0 0 240.047 1.502 10 30 BDEERN O=C(C#CBr)N[C@@H]1CCCOCC1 ZINC000307226591 351674397 /nfs/dbraw/zinc/67/43/97/351674397.db2.gz VRBPMVVJZARYDH-MRVPVSSYSA-N 0 0 246.104 1.028 10 30 BDEERN CC#CC(=O)Nc1ccnc(Br)c1 ZINC000307247306 351752439 /nfs/dbraw/zinc/75/24/39/351752439.db2.gz ZTXJOWYLAARIJH-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1C[C@@H]2CC=CC[C@H]2C1 ZINC000307289368 351855822 /nfs/dbraw/zinc/85/58/22/351855822.db2.gz YQWMVTBAZZOVFC-GARJFASQSA-N 0 0 207.273 1.524 10 30 BDEERN N#C[C@@H]1COCCN1C[C@@H]1Cc2ccccc21 ZINC000287922005 352137083 /nfs/dbraw/zinc/13/70/83/352137083.db2.gz WEFMAZNZOUUJRR-QWHCGFSZSA-N 0 0 228.295 1.551 10 30 BDEERN N#CCCN(N)c1nc2cc(F)ccc2o1 ZINC000029410009 187593225 /nfs/dbraw/zinc/59/32/25/187593225.db2.gz AGONNJWFGIXKSW-UHFFFAOYSA-N 0 0 220.207 1.561 10 30 BDEERN C=C1Cc2cc(OC)c(OC)cc2C1=O ZINC000071488902 187597212 /nfs/dbraw/zinc/59/72/12/187597212.db2.gz SLNLRHKRMUPBNF-UHFFFAOYSA-N 0 0 204.225 1.999 10 30 BDEERN CC(C)N(C)C(=O)c1ccccc1C#CCO ZINC000037567114 187632982 /nfs/dbraw/zinc/63/29/82/187632982.db2.gz MKQDZEUEPVDTNB-UHFFFAOYSA-N 0 0 231.295 1.511 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N1CCCSCC1 ZINC000044824340 187633524 /nfs/dbraw/zinc/63/35/24/187633524.db2.gz PIUIFPXBVBVPRI-JTQLQIEISA-N 0 0 226.345 1.748 10 30 BDEERN C=CCC1([C@@H](C)OC)COC(C)OC1 ZINC000002015472 187642696 /nfs/dbraw/zinc/64/26/96/187642696.db2.gz SZZGKCYDGKYICS-KPPDAEKUSA-N 0 0 200.278 1.977 10 30 BDEERN C=CC(C)(C)CCNC(=O)[C@H]([NH3+])CCC ZINC000638455024 352264941 /nfs/dbraw/zinc/26/49/41/352264941.db2.gz PBKQHSMATCSBCZ-SNVBAGLBSA-N 0 0 212.337 1.832 10 30 BDEERN COc1cccc(SCC/C(N)=N/O)c1 ZINC000019847779 187659078 /nfs/dbraw/zinc/65/90/78/187659078.db2.gz PQXGABRBMBGIFR-UHFFFAOYSA-N 0 0 226.301 1.924 10 30 BDEERN N#Cc1cnc(C2CCS(=O)(=O)CC2)s1 ZINC000260355912 187677978 /nfs/dbraw/zinc/67/79/78/187677978.db2.gz ICLCLVZOVLNKKO-UHFFFAOYSA-N 0 0 242.325 1.307 10 30 BDEERN C#CCn1c(=O)oc2ccc(Cl)cc21 ZINC000103167101 187711371 /nfs/dbraw/zinc/71/13/71/187711371.db2.gz PEWMBJKQVZQEIX-UHFFFAOYSA-N 0 0 207.616 1.881 10 30 BDEERN C=CCNc1nc(C)ccc1C(=O)OC ZINC000039086948 352553885 /nfs/dbraw/zinc/55/38/85/352553885.db2.gz DFHAYCJGNDWFRP-UHFFFAOYSA-N 0 0 206.245 1.775 10 30 BDEERN CC(C)(C)n1nnc2c1CC[C@H](C#N)C2 ZINC000498036398 352569994 /nfs/dbraw/zinc/56/99/94/352569994.db2.gz GLPWJHRKGAGEHU-QMMMGPOBSA-N 0 0 204.277 1.662 10 30 BDEERN CN(O)C(=O)c1ccc(Cl)nc1Cl ZINC000307407131 352581871 /nfs/dbraw/zinc/58/18/71/352581871.db2.gz GWKXXJSPJJDTDQ-UHFFFAOYSA-N 0 0 221.043 1.850 10 30 BDEERN CC(C)CCNC(=O)C#CBr ZINC000307582863 352660487 /nfs/dbraw/zinc/66/04/87/352660487.db2.gz WLDSZERHFGETSM-UHFFFAOYSA-N 0 0 218.094 1.505 10 30 BDEERN C#CCOc1cc(Cl)nc(Cl)n1 ZINC000307627043 352708017 /nfs/dbraw/zinc/70/80/17/352708017.db2.gz RMIIORSHJDOVRO-UHFFFAOYSA-N 0 0 203.028 1.795 10 30 BDEERN C#CCC(=O)NCC(=C)Br ZINC000232451629 352673533 /nfs/dbraw/zinc/67/35/33/352673533.db2.gz CBHQCCDYKAZRLT-UHFFFAOYSA-N 0 0 202.051 1.035 10 30 BDEERN CC#CCC[N@@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C ZINC000232450457 352674306 /nfs/dbraw/zinc/67/43/06/352674306.db2.gz DTCODDRYYKCIKJ-WDEREUQCSA-N 0 0 209.289 1.585 10 30 BDEERN CC[C@@H](S)C(=O)N1CCS[C@H](C)C1 ZINC000306350563 353006832 /nfs/dbraw/zinc/00/68/32/353006832.db2.gz VNLYAIBBIFWKOS-HTQZYQBOSA-N 0 0 219.375 1.659 10 30 BDEERN N/C(=N\O)Nc1cccc(Cl)c1F ZINC000052833400 353108946 /nfs/dbraw/zinc/10/89/46/353108946.db2.gz PWTBTEPPRNIBTD-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN Cc1nc(Cl)nc(Cl)c1CC=O ZINC000307728627 353114769 /nfs/dbraw/zinc/11/47/69/353114769.db2.gz HUGNRYSGDNGNGW-UHFFFAOYSA-N 0 0 205.044 1.833 10 30 BDEERN CC#CC(=O)Nc1ncc(Br)s1 ZINC000232648803 353152038 /nfs/dbraw/zinc/15/20/38/353152038.db2.gz WFJIUAHEHFXQII-UHFFFAOYSA-N 0 0 245.101 1.867 10 30 BDEERN O=C[C@]1([C@H]2CCSC2)CCCOC1 ZINC000405266532 353153803 /nfs/dbraw/zinc/15/38/03/353153803.db2.gz RMXISRCWAMKVJH-VHSXEESVSA-N 0 0 200.303 1.735 10 30 BDEERN C=CCNC(=O)COc1ccc([C@H](C)O)cc1 ZINC000035626415 166371808 /nfs/dbraw/zinc/37/18/08/166371808.db2.gz IIWGLKLQFBJQSN-JTQLQIEISA-N 0 0 235.283 1.421 10 30 BDEERN COc1ccc(F)cc1C#CC(C)(C)O ZINC000059241311 353261384 /nfs/dbraw/zinc/26/13/84/353261384.db2.gz MBBUSXXEEXQNDC-UHFFFAOYSA-N 0 0 208.232 1.957 10 30 BDEERN N#Cc1cccc(NCCCCn2cnnc2)n1 ZINC000301456800 188232664 /nfs/dbraw/zinc/23/26/64/188232664.db2.gz HSHJQSGKAIWAIH-UHFFFAOYSA-N 0 0 242.286 1.437 10 30 BDEERN C=CC[C@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000026717570 188233274 /nfs/dbraw/zinc/23/32/74/188233274.db2.gz IICOICPEPREAMF-ZDUSSCGKSA-N 0 0 246.310 1.384 10 30 BDEERN C=CCn1cnc2c1nc(N)nc2Cl ZINC000036056274 188233321 /nfs/dbraw/zinc/23/33/21/188233321.db2.gz BSHQNKKUWKGGIP-UHFFFAOYSA-N 0 0 209.640 1.248 10 30 BDEERN C#CC[NH2+]Cc1ccc(-n2ccnc2)cc1 ZINC000034992267 188233557 /nfs/dbraw/zinc/23/35/57/188233557.db2.gz PVPCYRGNGMXNEN-UHFFFAOYSA-N 0 0 211.268 1.595 10 30 BDEERN C=C(Cl)CNC(=O)C[C@H](O)C(C)C ZINC000269685506 188262335 /nfs/dbraw/zinc/26/23/35/188262335.db2.gz MHDPEJMZDGYVOM-QMMMGPOBSA-N 0 0 205.685 1.262 10 30 BDEERN COc1ccc([C@@H](C#N)NC2CC2)cc1O ZINC000036924862 188286295 /nfs/dbraw/zinc/28/62/95/188286295.db2.gz TVCHRWSVCPCVKL-SNVBAGLBSA-N 0 0 218.256 1.717 10 30 BDEERN C/C(=N\O)c1ccccc1OCCC(N)=O ZINC000037331447 188286828 /nfs/dbraw/zinc/28/68/28/188286828.db2.gz UPKNUQJBMKHEEB-MDWZMJQESA-N 0 0 222.244 1.139 10 30 BDEERN N#Cc1cccc([C@@H](C#N)NC[C@H]2CCCO2)c1 ZINC000037939974 188288764 /nfs/dbraw/zinc/28/87/64/188288764.db2.gz JYIBCWKDVKKSAV-ZIAGYGMSSA-N 0 0 241.294 1.892 10 30 BDEERN C=C(C)C(=O)ONC(=O)OC(C)(C)C ZINC000039091300 188291078 /nfs/dbraw/zinc/29/10/78/188291078.db2.gz UOWIKTIZASWVNG-UHFFFAOYSA-N 0 0 201.222 1.545 10 30 BDEERN C/C=C/CS(=O)(=O)c1ccc(C#N)cc1 ZINC000039409521 188291717 /nfs/dbraw/zinc/29/17/17/188291717.db2.gz ZBXVUUHJNQDXKP-NSCUHMNNSA-N 0 0 221.281 1.908 10 30 BDEERN COc1ccc(N)cc1CN(C)C[C@H](C)C#N ZINC000042454816 188293894 /nfs/dbraw/zinc/29/38/94/188293894.db2.gz ABBFSYNFKHMWCC-SNVBAGLBSA-N 0 0 233.315 1.869 10 30 BDEERN CC(C)[C@H](C)NC(=O)CN1CCC(=NO)CC1 ZINC000049308613 188299137 /nfs/dbraw/zinc/29/91/37/188299137.db2.gz SLCGRWHJRFTMSB-JTQLQIEISA-N 0 0 241.335 1.073 10 30 BDEERN S[C@@H]1OCC[C@@H]2NC(Cl)=NC(Cl)=C12 ZINC000087493192 188300084 /nfs/dbraw/zinc/30/00/84/188300084.db2.gz BRBAVGYIHBKIOQ-DZSWIPIPSA-N 0 0 239.127 1.680 10 30 BDEERN N#CCCC[S@@](=O)c1ccccc1N ZINC000042194792 188323538 /nfs/dbraw/zinc/32/35/38/188323538.db2.gz GUNFSCHLPPKHFM-AWEZNQCLSA-N 0 0 208.286 1.680 10 30 BDEERN Cc1ccc(C#N)c(N(C)CCC#N)n1 ZINC000043395346 188324638 /nfs/dbraw/zinc/32/46/38/188324638.db2.gz FWRCKKNPZFAXCU-UHFFFAOYSA-N 0 0 200.245 1.612 10 30 BDEERN CC(C)N(C)C(=O)c1ccc(C#CCO)cc1 ZINC000037567113 188325681 /nfs/dbraw/zinc/32/56/81/188325681.db2.gz GVSROQXUYBUQGR-UHFFFAOYSA-N 0 0 231.295 1.511 10 30 BDEERN C#CCNC(=O)C1(C#N)CCCCCC1 ZINC000044765199 188326087 /nfs/dbraw/zinc/32/60/87/188326087.db2.gz SISVZNXMLHUDKR-UHFFFAOYSA-N 0 0 204.273 1.600 10 30 BDEERN CC(=O)Nc1cccc(C#CCCO)c1 ZINC000037654022 188326209 /nfs/dbraw/zinc/32/62/09/188326209.db2.gz FQCFPRSDEMHKAO-UHFFFAOYSA-N 0 0 203.241 1.379 10 30 BDEERN CC(C)N(C)C(=O)c1ccc(F)cc1C#CCO ZINC000037568695 188326396 /nfs/dbraw/zinc/32/63/96/188326396.db2.gz XQQFWZHLZVRTIO-UHFFFAOYSA-N 0 0 249.285 1.650 10 30 BDEERN C=C(CC)COc1nc(N)nc2nc[nH]c21 ZINC000013475137 188343092 /nfs/dbraw/zinc/34/30/92/188343092.db2.gz WAAPCTQGFXRWIC-UHFFFAOYSA-N 0 0 219.248 1.280 10 30 BDEERN C/C=C/C#CC#C[C@@H](O)[C@@H](O)c1ccco1 ZINC000015221851 188344388 /nfs/dbraw/zinc/34/43/88/188344388.db2.gz SWZOUKXVJRFKHI-FTYDKLPRSA-N 0 0 216.236 1.257 10 30 BDEERN CC(C)COc1ncccc1/C(N)=N/O ZINC000019507471 188349586 /nfs/dbraw/zinc/34/95/86/188349586.db2.gz PSDXDMSPTBAGNC-UHFFFAOYSA-N 0 0 209.249 1.211 10 30 BDEERN CC(C)C[C@H](C)OCCC/C(N)=N/O ZINC000019489062 188349596 /nfs/dbraw/zinc/34/95/96/188349596.db2.gz BLXUGTUTDYHDIF-VIFPVBQESA-N 0 0 202.298 1.964 10 30 BDEERN Cc1cccc(S(=O)(=O)C[C@H](C)C#N)c1 ZINC000020223386 188353601 /nfs/dbraw/zinc/35/36/01/188353601.db2.gz MDVSFYNOUSFYHJ-SNVBAGLBSA-N 0 0 223.297 1.928 10 30 BDEERN N#C[C@@]1(N2CCCC2)CCN(C2CC2)C1 ZINC000061992062 188360586 /nfs/dbraw/zinc/36/05/86/188360586.db2.gz XYQOVIZTCATCCM-LBPRGKRZSA-N 0 0 205.305 1.213 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@]1(OC)CCOC1 ZINC000276522715 188380066 /nfs/dbraw/zinc/38/00/66/188380066.db2.gz IMGAHLHONPFFGR-LBPRGKRZSA-N 0 0 227.304 1.217 10 30 BDEERN CC/C=C/C(=O)c1c(Br)nnn1C ZINC000232797850 353481440 /nfs/dbraw/zinc/48/14/40/353481440.db2.gz CKPPEYPFVQGIPJ-SNAWJCMRSA-N 0 0 244.092 1.727 10 30 BDEERN C=C(Br)CNC1=CC(=O)CC1 ZINC000135363269 353559303 /nfs/dbraw/zinc/55/93/03/353559303.db2.gz UYWZMGZFJITJHA-UHFFFAOYSA-N 0 0 216.078 1.731 10 30 BDEERN CCC(=NNC(N)=S)c1ccccc1 ZINC000252447104 363254427 /nfs/dbraw/zinc/25/44/27/363254427.db2.gz GACGSIKNWJRYHP-UHFFFAOYSA-N 0 0 207.302 1.634 10 30 BDEERN CCC(C#N)(CC)C(=O)N1CC[C@@H](CCO)C1 ZINC000123305120 324221361 /nfs/dbraw/zinc/22/13/61/324221361.db2.gz NBNPNRYMEZCSKJ-NSHDSACASA-N 0 0 238.331 1.547 10 30 BDEERN N#CC1(NC[C@@H]2CCCO2)Cc2ccccc2C1 ZINC000037940300 181030687 /nfs/dbraw/zinc/03/06/87/181030687.db2.gz LIGFGCHYPIQUGB-AWEZNQCLSA-N 0 0 242.322 1.816 10 30 BDEERN C=CC[C@@H](CO)NC(=O)N(CC)C(C)C ZINC000186092244 353871587 /nfs/dbraw/zinc/87/15/87/353871587.db2.gz QXKCRZPMDFIVNW-JTQLQIEISA-N 0 0 214.309 1.363 10 30 BDEERN N#CC1(NC(=O)[C@@H]2CCCO2)CCCCCC1 ZINC000040221504 181029614 /nfs/dbraw/zinc/02/96/14/181029614.db2.gz SEVJXPBFSXKLFH-NSHDSACASA-N 0 0 236.315 1.898 10 30 BDEERN N#CC1(NCC(F)(F)F)CCOCC1 ZINC000037971231 181030141 /nfs/dbraw/zinc/03/01/41/181030141.db2.gz JZJVEDWHFOIMJP-UHFFFAOYSA-N 0 0 208.183 1.211 10 30 BDEERN N#CCN(CC#N)[C@@H]1CCCCC[C@H]1C#N ZINC000037145990 181040702 /nfs/dbraw/zinc/04/07/02/181040702.db2.gz RZYQUNIRNNVRFF-NWDGAFQWSA-N 0 0 216.288 1.808 10 30 BDEERN N#CCc1c(Cl)nc(N)nc1Cl ZINC000083593293 181046854 /nfs/dbraw/zinc/04/68/54/181046854.db2.gz GJIVWLYHTNWQNI-UHFFFAOYSA-N 0 0 203.032 1.432 10 30 BDEERN N#C[C@@H](NC[C@@H]1CCCO1)c1ccc(O)c(O)c1 ZINC000037939850 181057262 /nfs/dbraw/zinc/05/72/62/181057262.db2.gz GVAOGJYQKFRQFK-WDEREUQCSA-N 0 0 248.282 1.431 10 30 BDEERN N#C[C@@H](NCCO)c1cccc(Cl)c1 ZINC000020173855 181057272 /nfs/dbraw/zinc/05/72/72/181057272.db2.gz AJUONIZQRFUWBW-SNVBAGLBSA-N 0 0 210.664 1.487 10 30 BDEERN N#C[C@@H](C(=O)c1ccncc1)c1ccccn1 ZINC000078316950 181054116 /nfs/dbraw/zinc/05/41/16/181054116.db2.gz BXOBYHXXVKJVIJ-LLVKDONJSA-N 0 0 223.235 1.967 10 30 BDEERN N#C[C@@H](C(=O)N1CCC[C@H](O)C1)c1ccccc1 ZINC000061614764 181054422 /nfs/dbraw/zinc/05/44/22/181054422.db2.gz LTDAXOGYLWAIBL-QWHCGFSZSA-N 0 0 244.294 1.277 10 30 BDEERN N#C[C@@H](NCc1cccs1)[C@@H]1CCOC1 ZINC000037939604 181057462 /nfs/dbraw/zinc/05/74/62/181057462.db2.gz CMAYTXGRQCQWOW-MWLCHTKSSA-N 0 0 222.313 1.766 10 30 BDEERN N#C[C@@H](CO)c1ncnc2ccsc21 ZINC000063064242 181056015 /nfs/dbraw/zinc/05/60/15/181056015.db2.gz UKMWSWNUYRJADW-LURJTMIESA-N 0 0 205.242 1.291 10 30 BDEERN N#C[C@@H](N)COc1ccc2c(c1)CCCC2 ZINC000019665926 181056297 /nfs/dbraw/zinc/05/62/97/181056297.db2.gz QHEBRLIHGWOFHH-GFCCVEGCSA-N 0 0 216.284 1.795 10 30 BDEERN N#C[C@H](NCCO)c1ccc(F)c(F)c1 ZINC000053707663 181065600 /nfs/dbraw/zinc/06/56/00/181065600.db2.gz ITQFTWKQPUWOGX-JTQLQIEISA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cnccn1 ZINC000061892653 181060095 /nfs/dbraw/zinc/06/00/95/181060095.db2.gz AHNVEVWWIMDPIG-ONGXEEELSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1ccccn1 ZINC000054824194 181060148 /nfs/dbraw/zinc/06/01/48/181060148.db2.gz BRUSELONPXEMPI-JQWIXIFHSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1ccccn1 ZINC000054824193 181060965 /nfs/dbraw/zinc/06/09/65/181060965.db2.gz BRUSELONPXEMPI-CMPLNLGQSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1ccc(C(N)=O)cc1 ZINC000061892472 181060996 /nfs/dbraw/zinc/06/09/96/181060996.db2.gz IKZTZIVQCQZODR-QWHCGFSZSA-N 0 0 243.310 1.567 10 30 BDEERN N#Cc1c(Cl)cccc1N[C@@H]1CCC(=O)NC1 ZINC000111238248 181073412 /nfs/dbraw/zinc/07/34/12/181073412.db2.gz RDKJMMYOKQMTHN-MRVPVSSYSA-N 0 0 249.701 1.902 10 30 BDEERN N#C[C@H]1CC(=O)N(CCc2ccccc2F)C1 ZINC000011893992 181068171 /nfs/dbraw/zinc/06/81/71/181068171.db2.gz ITUUXOHWESRYLA-SNVBAGLBSA-N 0 0 232.258 1.740 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc(N)cc1 ZINC000061890589 181068937 /nfs/dbraw/zinc/06/89/37/181068937.db2.gz HXEJQENQXJNTHO-PWSUYJOCSA-N 0 0 229.283 1.691 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1ccccc1 ZINC000057490690 181069328 /nfs/dbraw/zinc/06/93/28/181069328.db2.gz TZJYTZICOAVBNI-LLVKDONJSA-N 0 0 200.241 1.815 10 30 BDEERN N#Cc1c(N)c(Cl)c(F)c(C#N)c1F ZINC000034535316 181077540 /nfs/dbraw/zinc/07/75/40/181077540.db2.gz NVSBCZBNBGCUCD-UHFFFAOYSA-N 0 0 213.574 1.944 10 30 BDEERN N#Cc1cc(Br)cnc1N1CC1 ZINC000211495830 181082961 /nfs/dbraw/zinc/08/29/61/181082961.db2.gz JPIMHVVQBXLTLP-UHFFFAOYSA-N 0 0 224.061 1.536 10 30 BDEERN N#Cc1cc(N)cnc1NC[C@H]1CCCO1 ZINC000037758914 181089102 /nfs/dbraw/zinc/08/91/02/181089102.db2.gz NLYXEVYUQQODEN-SNVBAGLBSA-N 0 0 218.260 1.126 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)c1ccoc1 ZINC000036737818 181089361 /nfs/dbraw/zinc/08/93/61/181089361.db2.gz GDHWHHLGHKYCRI-UHFFFAOYSA-N 0 0 227.223 1.986 10 30 BDEERN N#Cc1cc(N)ccc1OC1CCOCC1 ZINC000041021654 181089672 /nfs/dbraw/zinc/08/96/72/181089672.db2.gz LAOGPMZSCOKOMU-UHFFFAOYSA-N 0 0 218.256 1.698 10 30 BDEERN N#Cc1cc(N)cnc1OC[C@H]1CCCO1 ZINC000037759294 181090010 /nfs/dbraw/zinc/09/00/10/181090010.db2.gz IENFHOHMQPHWDW-SNVBAGLBSA-N 0 0 219.244 1.093 10 30 BDEERN N#Cc1cc(N)cnc1OCc1ccco1 ZINC000037759227 181090387 /nfs/dbraw/zinc/09/03/87/181090387.db2.gz FFDDFTZTAAJYCZ-UHFFFAOYSA-N 0 0 215.212 1.707 10 30 BDEERN N#Cc1cc(N)cnc1Sc1nncs1 ZINC000037759427 181090438 /nfs/dbraw/zinc/09/04/38/181090438.db2.gz KLUSUQGYMFFBCS-UHFFFAOYSA-N 0 0 235.297 1.538 10 30 BDEERN Cn1cnnc1NC(=O)[C@]1(C)CCCNC1=O ZINC000330304011 134001438 /nfs/dbraw/zinc/00/14/38/134001438.db2.gz KDMXPVHPGMIQOF-SNVBAGLBSA-N 0 0 237.263 1.160 10 30 BDEERN N#Cc1ccc(NCC2(O)CCSCC2)cn1 ZINC000301526313 181119904 /nfs/dbraw/zinc/11/99/04/181119904.db2.gz HVOVMUSRIJEOFB-UHFFFAOYSA-N 0 0 249.339 1.623 10 30 BDEERN N#Cc1ccc(NCCC(N)=O)c(Cl)c1 ZINC000062790905 181120505 /nfs/dbraw/zinc/12/05/05/181120505.db2.gz DNSGMXBZPYKARY-UHFFFAOYSA-N 0 0 223.663 1.499 10 30 BDEERN N#Cc1cccc(Cn2cc(N)ccc2=O)c1 ZINC000019406774 181138856 /nfs/dbraw/zinc/13/88/56/181138856.db2.gz XXKAOXUCNJNEDG-UHFFFAOYSA-N 0 0 225.251 1.350 10 30 BDEERN N#Cc1cccc(C(=O)N2C[C@@H](F)C[C@H]2CO)c1 ZINC000336341310 181136183 /nfs/dbraw/zinc/13/61/83/181136183.db2.gz NJNJQTJDXQEJJC-RYUDHWBXSA-N 0 0 248.257 1.103 10 30 BDEERN N#Cc1cccc(CN2CCOC2=O)c1 ZINC000019841293 181137251 /nfs/dbraw/zinc/13/72/51/181137251.db2.gz OIVPOBBZARNBEB-UHFFFAOYSA-N 0 0 202.213 1.510 10 30 BDEERN N#Cc1ccccc1C[N@@H+](CCC(=O)[O-])C1CC1 ZINC000037593515 181145774 /nfs/dbraw/zinc/14/57/74/181145774.db2.gz NWEIWJJVQGYXGR-UHFFFAOYSA-N 0 0 244.294 1.997 10 30 BDEERN N#Cc1ccccc1CN1CCC(=NO)CC1 ZINC000019505399 181145146 /nfs/dbraw/zinc/14/51/46/181145146.db2.gz ZCRQWTKYFNMFPZ-UHFFFAOYSA-N 0 0 229.283 1.984 10 30 BDEERN N#Cc1ccccc1NCC(=O)N1CCCCC1 ZINC000060362118 181148153 /nfs/dbraw/zinc/14/81/53/181148153.db2.gz HNSVYPMFCIRBRP-UHFFFAOYSA-N 0 0 243.310 1.983 10 30 BDEERN N#Cc1ccccc1NCC(=O)NC1CC1 ZINC000020051284 181148249 /nfs/dbraw/zinc/14/82/49/181148249.db2.gz APGYYIMSCSSZPD-UHFFFAOYSA-N 0 0 215.256 1.249 10 30 BDEERN N#Cc1ccccc1OCCCn1ccc(N)n1 ZINC000071352851 181149056 /nfs/dbraw/zinc/14/90/56/181149056.db2.gz OHHZVJJOOYXSPG-UHFFFAOYSA-N 0 0 242.282 1.806 10 30 BDEERN N#Cc1ccccc1N[C@H]1CCCCNC1=O ZINC000020051383 181149386 /nfs/dbraw/zinc/14/93/86/181149386.db2.gz ZOFBEMMFOMTYGO-LBPRGKRZSA-N 0 0 229.283 1.639 10 30 BDEERN C=C[C@H](C(=O)OC)N1CCS[C@@H](C)C1 ZINC000301046950 363380157 /nfs/dbraw/zinc/38/01/57/363380157.db2.gz PCIDOMRRZNQEJS-DTWKUNHWSA-N 0 0 215.318 1.151 10 30 BDEERN N#Cc1ccncc1N1CC(n2cccn2)C1 ZINC000378372675 181158860 /nfs/dbraw/zinc/15/88/60/181158860.db2.gz UYIVCNDZMDAYOI-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCC[C@@H]3OCC[C@@H]32)n1 ZINC000297567268 181157707 /nfs/dbraw/zinc/15/77/07/181157707.db2.gz RXBSXWHAOPNROG-UTUOFQBUSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1nccc(OC2CC2)c1[N+](=O)[O-] ZINC000095736598 181170687 /nfs/dbraw/zinc/17/06/87/181170687.db2.gz TZCBTWZUPWRZOG-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1nc(NC[C@H]2CCCO2)ccc1[N+](=O)[O-] ZINC000236422003 181167848 /nfs/dbraw/zinc/16/78/48/181167848.db2.gz AETGJXQZXXVLHW-MRVPVSSYSA-N 0 0 248.242 1.452 10 30 BDEERN N#Cc1nccnc1N[C@H]1CCCC[C@H]1O ZINC000054378349 181175517 /nfs/dbraw/zinc/17/55/17/181175517.db2.gz LBQJBFCCXAHJII-WCBMZHEXSA-N 0 0 218.260 1.064 10 30 BDEERN N/C(=N\O)c1cccc(Cn2ccnc2)c1 ZINC000019439962 181181298 /nfs/dbraw/zinc/18/12/98/181181298.db2.gz QHYDSMSNERGZFM-UHFFFAOYSA-N 0 0 216.244 1.026 10 30 BDEERN N/C(=N/O)c1ccnc(OCc2cccs2)c1 ZINC000049585623 181179593 /nfs/dbraw/zinc/17/95/93/181179593.db2.gz JGOPPJGHRPRBAB-UHFFFAOYSA-N 0 0 249.295 1.817 10 30 BDEERN N/C(CCOc1ccc2c(c1)CCC(=O)N2)=N\O ZINC000019475670 181182257 /nfs/dbraw/zinc/18/22/57/181182257.db2.gz KEGXAYMIYVLXAD-UHFFFAOYSA-N 0 0 249.270 1.087 10 30 BDEERN N/C(CCCOc1ccc2c(c1)OCO2)=N\O ZINC000019843667 181182905 /nfs/dbraw/zinc/18/29/05/181182905.db2.gz ZLTFIJRZDMYWQN-UHFFFAOYSA-N 0 0 238.243 1.321 10 30 BDEERN CC#CC[C@H](NN)[C@H]1SCCS[C@@H]1C ZINC000229731896 355274333 /nfs/dbraw/zinc/27/43/33/355274333.db2.gz XOIMVHZLPGSYAX-UTLUCORTSA-N 0 0 230.402 1.469 10 30 BDEERN Cc1cc(NC[C@@H](C)O)c(C#N)c(C)n1 ZINC000087975420 356382867 /nfs/dbraw/zinc/38/28/67/356382867.db2.gz YOWJLSYBMFTQEH-MRVPVSSYSA-N 0 0 205.261 1.363 10 30 BDEERN Cc1cc(N[C@H](C)CO)c(C#N)c(C)n1 ZINC000087975114 356385166 /nfs/dbraw/zinc/38/51/66/356385166.db2.gz JIMGOCJLKAGGIL-MRVPVSSYSA-N 0 0 205.261 1.363 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCc1ccon1 ZINC000088053376 356470197 /nfs/dbraw/zinc/47/01/97/356470197.db2.gz HZDNZLXUMNBEGW-ONGXEEELSA-N 0 0 205.261 1.847 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCc1ccon1 ZINC000088053369 356470378 /nfs/dbraw/zinc/47/03/78/356470378.db2.gz HZDNZLXUMNBEGW-MWLCHTKSSA-N 0 0 205.261 1.847 10 30 BDEERN NC(=O)[C@]1(CCCc2ccccc2)CO1 ZINC000040639530 181284927 /nfs/dbraw/zinc/28/49/27/181284927.db2.gz FRCUSHXWBYNEAV-LBPRGKRZSA-N 0 0 205.257 1.264 10 30 BDEERN C#C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC ZINC000675051747 538475404 /nfs/dbraw/zinc/47/54/04/538475404.db2.gz BTOZKYFVHAHDEX-UWVGGRQHSA-N 0 0 225.288 1.502 10 30 BDEERN C#CCC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000218817672 538477595 /nfs/dbraw/zinc/47/75/95/538477595.db2.gz WIVPLNPDFOSGLA-JTQLQIEISA-N 0 0 237.299 1.836 10 30 BDEERN C#Cc1ccccc1NS(=O)(=O)C(C)C ZINC000675078645 538516015 /nfs/dbraw/zinc/51/60/15/538516015.db2.gz HWMNZKYAGIMINP-UHFFFAOYSA-N 0 0 223.297 1.818 10 30 BDEERN C#Cc1ccccc1NC(=O)CC(=O)OC ZINC000675079640 538518929 /nfs/dbraw/zinc/51/89/29/538518929.db2.gz VRMAEULEWMBDTG-UHFFFAOYSA-N 0 0 217.224 1.170 10 30 BDEERN C=CCN1CCN(C(=S)[S-])CC1 ZINC000031573801 356696202 /nfs/dbraw/zinc/69/62/02/356696202.db2.gz UOHVGMNQYLLCLI-UHFFFAOYSA-N 0 0 202.348 1.005 10 30 BDEERN COC(=O)[C@]1(C)OC12Cc1ccccc1C2 ZINC000085657953 538544368 /nfs/dbraw/zinc/54/43/68/538544368.db2.gz VNUNNPMLEFELJU-LBPRGKRZSA-N 0 0 218.252 1.486 10 30 BDEERN CS(=O)(=O)O[C@H](C1CC1)C(F)(F)F ZINC000220589683 538544871 /nfs/dbraw/zinc/54/48/71/538544871.db2.gz BGIDBWBZNUWFGV-RXMQYKEDSA-N 0 0 218.196 1.304 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)c1ccc(C)c(F)c1 ZINC000087285385 538564835 /nfs/dbraw/zinc/56/48/35/538564835.db2.gz KQOCAJVSGPDEBZ-ZYHUDNBSSA-N 0 0 224.231 1.921 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)c1cc(F)cc(F)c1 ZINC000087283439 538565405 /nfs/dbraw/zinc/56/54/05/538565405.db2.gz SUIXVTPZGLPJNI-MWLCHTKSSA-N 0 0 228.194 1.752 10 30 BDEERN COC[C@@]1(C2CC2)O[C@]1(C(=O)OC)C(C)C ZINC000087500666 538566003 /nfs/dbraw/zinc/56/60/03/538566003.db2.gz LKMRHSPJLVWKTR-RYUDHWBXSA-N 0 0 228.288 1.380 10 30 BDEERN COC[C@@]1(C2CC2)O[C@@]1(C(=O)OC)C(C)C ZINC000087500670 538566858 /nfs/dbraw/zinc/56/68/58/538566858.db2.gz LKMRHSPJLVWKTR-NWDGAFQWSA-N 0 0 228.288 1.380 10 30 BDEERN CC[C@@]1(Cc2ccccc2)O[C@H]1C(=O)OC ZINC000096968964 538617038 /nfs/dbraw/zinc/61/70/38/538617038.db2.gz JBZDQPQMRKNCQU-AAEUAGOBSA-N 0 0 220.268 1.950 10 30 BDEERN CC(C)N(CCC#N)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000130351251 325044327 /nfs/dbraw/zinc/04/43/27/325044327.db2.gz ATBZTPJEWPAHPQ-GHMZBOCLSA-N 0 0 224.304 1.705 10 30 BDEERN COC(=O)[C@]1(C)O[C@]1(C)c1ccc(F)cn1 ZINC000156530118 538786622 /nfs/dbraw/zinc/78/66/22/538786622.db2.gz FGGJDXQUVHBFJP-MNOVXSKESA-N 0 0 225.219 1.398 10 30 BDEERN Cc1nn(C)cc1CN[C@@H]1CCCC[C@@H]1C#N ZINC000168723667 357197713 /nfs/dbraw/zinc/19/77/13/357197713.db2.gz KREGYTAMPFSFRC-DGCLKSJQSA-N 0 0 232.331 1.901 10 30 BDEERN COC(=O)c1ccc(-c2n[nH]nc2C#N)cc1 ZINC000575425170 357355503 /nfs/dbraw/zinc/35/55/03/357355503.db2.gz LBMMCXCPZDSRLE-UHFFFAOYSA-N 0 0 228.211 1.130 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000094439860 357511131 /nfs/dbraw/zinc/51/11/31/357511131.db2.gz AWAUBXYSUOBHRB-VXGBXAGGSA-N 0 0 235.331 1.233 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000188369191 357528855 /nfs/dbraw/zinc/52/88/55/357528855.db2.gz WBSOZJBNJOGPHP-JHJVBQTASA-N 0 0 235.327 1.864 10 30 BDEERN C=Cn1cc(CN[C@@H]2CCC[C@H]2C#N)cn1 ZINC000232572421 357672081 /nfs/dbraw/zinc/67/20/81/357672081.db2.gz NFAVPLSBKFOOQJ-NWDGAFQWSA-N 0 0 216.288 1.765 10 30 BDEERN C#CCCCC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000192155228 357825307 /nfs/dbraw/zinc/82/53/07/357825307.db2.gz XKBGPNSRUHRERC-DZGCQCFKSA-N 0 0 249.354 1.944 10 30 BDEERN C#CCCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000192149071 357823908 /nfs/dbraw/zinc/82/39/08/357823908.db2.gz OIKOOBBECCXGRT-SNVBAGLBSA-N 0 0 232.287 1.033 10 30 BDEERN CC#CCNC(=O)[C@H]1Oc2ccccc2[C@@H]1C ZINC000121546132 134234635 /nfs/dbraw/zinc/23/46/35/134234635.db2.gz YQORTGVYJYUCOP-GWCFXTLKSA-N 0 0 229.279 1.691 10 30 BDEERN CCn1cc(C(=O)/C=C\c2cnn(C)c2)c(C)n1 ZINC000035678204 358098514 /nfs/dbraw/zinc/09/85/14/358098514.db2.gz GMDPFOQXCKQBFT-WAYWQWQTSA-N 0 0 244.298 1.841 10 30 BDEERN N#CCS(=O)(=O)c1ccc(OC(F)F)cc1 ZINC000584591441 358110974 /nfs/dbraw/zinc/11/09/74/358110974.db2.gz ACEAMCZGBHUFAL-UHFFFAOYSA-N 0 0 247.222 1.585 10 30 BDEERN C#Cc1ccccc1N(C)S(C)(=O)=O ZINC000225282351 358247568 /nfs/dbraw/zinc/24/75/68/358247568.db2.gz JXIBDYMANOORHR-UHFFFAOYSA-N 0 0 209.270 1.064 10 30 BDEERN CC(=O)C1=C(c2ccccc2)COC1=O ZINC000584630938 358249622 /nfs/dbraw/zinc/24/96/22/358249622.db2.gz QCTJUJLVVKZHNG-UHFFFAOYSA-N 0 0 202.209 1.586 10 30 BDEERN COc1ccc(S(=O)(=O)CC#N)c(F)c1 ZINC000584591489 358249872 /nfs/dbraw/zinc/24/98/72/358249872.db2.gz KOEUGTKVXQCGLM-UHFFFAOYSA-N 0 0 229.232 1.132 10 30 BDEERN C=CC[C@@H](C)[C@@H](C1CC1)S(N)(=O)=O ZINC000584601720 358258598 /nfs/dbraw/zinc/25/85/98/358258598.db2.gz BTCFRCGFIUJZFT-APPZFPTMSA-N 0 0 203.307 1.266 10 30 BDEERN C=CC[C@H](C)[C@H](C1CC1)S(N)(=O)=O ZINC000584601737 358258957 /nfs/dbraw/zinc/25/89/57/358258957.db2.gz BTCFRCGFIUJZFT-IONNQARKSA-N 0 0 203.307 1.266 10 30 BDEERN CCOC(=O)C(=O)C#CC1=CCCCC1 ZINC000584604427 358263075 /nfs/dbraw/zinc/26/30/75/358263075.db2.gz CSHOJVVKEYABKK-UHFFFAOYSA-N 0 0 206.241 1.622 10 30 BDEERN CC(C)(C#Cc1ccccc1)NC=NC#N ZINC000584605559 358264781 /nfs/dbraw/zinc/26/47/81/358264781.db2.gz ZCJXEJCRJZWQSW-UHFFFAOYSA-N 0 0 211.268 1.916 10 30 BDEERN O=C1/C(=N/O)c2ccccc2[C@H]2CCCN1C2 ZINC000584631129 358268182 /nfs/dbraw/zinc/26/81/82/358268182.db2.gz GVJLDWPYVUBQRA-DMPSHJKHSA-N 0 0 230.267 1.585 10 30 BDEERN C#Cc1ccc([C@@H]2COC(=O)CO2)cc1 ZINC000584610640 358273772 /nfs/dbraw/zinc/27/37/72/358273772.db2.gz YXUNHBWHRWPOBB-NSHDSACASA-N 0 0 202.209 1.282 10 30 BDEERN C=CCN1CCCN2C(=S)SC[C@@H]21 ZINC000584610672 358273787 /nfs/dbraw/zinc/27/37/87/358273787.db2.gz LNLLFYJQEDUPOV-MRVPVSSYSA-N 0 0 214.359 1.538 10 30 BDEERN C[C@@](O)(C#COc1ccccc1)CCO ZINC000584631527 358313079 /nfs/dbraw/zinc/31/30/79/358313079.db2.gz GAPPPBFKCVVGOQ-LBPRGKRZSA-N 0 0 206.241 1.160 10 30 BDEERN C=CCOc1nc(OC)cc(N)c1[N+](=O)[O-] ZINC000584623437 358291456 /nfs/dbraw/zinc/29/14/56/358291456.db2.gz STXHYRPKWUXRGY-UHFFFAOYSA-N 0 0 225.204 1.145 10 30 BDEERN CCNC(=O)/C=C(C)\C=C\[C@@](C)(O)C1(C#N)CC1 ZINC000584623922 358291994 /nfs/dbraw/zinc/29/19/94/358291994.db2.gz HWXDRMXHONWQBG-KVSALNLRSA-N 0 0 248.326 1.680 10 30 BDEERN C[C@H](c1ccccc1)[C@H]1O[C@H](O)C=CC1=O ZINC000584625646 358294758 /nfs/dbraw/zinc/29/47/58/358294758.db2.gz OFSPVQVCKZIIPZ-JIMOISOXSA-N 0 0 218.252 1.633 10 30 BDEERN Cn1cnc(CNCc2ccc(C#N)cc2F)n1 ZINC000218953083 134268975 /nfs/dbraw/zinc/26/89/75/134268975.db2.gz KFFVMVFNYQKLGI-UHFFFAOYSA-N 0 0 245.261 1.116 10 30 BDEERN C#C[C@](OC(C)=O)(C(C)C)C1(C#N)COC1 ZINC000584631717 358314011 /nfs/dbraw/zinc/31/40/11/358314011.db2.gz NVRCZIDRTRYFBC-LBPRGKRZSA-N 0 0 221.256 1.118 10 30 BDEERN COc1cc(CC=O)ccc1OC[C@@H]1CO1 ZINC000584652200 358306831 /nfs/dbraw/zinc/30/68/31/358306831.db2.gz DGWFLTKXYCESEP-JTQLQIEISA-N 0 0 222.240 1.214 10 30 BDEERN N#Cc1ccccc1C[C@]1(C(=O)[O-])CCC[NH2+]C1 ZINC000584644060 358329172 /nfs/dbraw/zinc/32/91/72/358329172.db2.gz YUNLVVCGQVGUAT-CQSZACIVSA-N 0 0 244.294 1.555 10 30 BDEERN Cc1ncc([C@]2(C#N)CCCOC2)cn1 ZINC000584647087 358331550 /nfs/dbraw/zinc/33/15/50/358331550.db2.gz GHFVGZVKSGZCNJ-NSHDSACASA-N 0 0 203.245 1.357 10 30 BDEERN C#CCCCC(=O)N(CCS)C(C)=O ZINC000584638987 358324486 /nfs/dbraw/zinc/32/44/86/358324486.db2.gz RAJHPXAACFQJDF-UHFFFAOYSA-N 0 0 213.302 1.095 10 30 BDEERN C=CC[C@H](C)[C@@H](C(C)C)S(N)(=O)=O ZINC000584639984 358325783 /nfs/dbraw/zinc/32/57/83/358325783.db2.gz AFQTTWOWBXQKFE-DTWKUNHWSA-N 0 0 205.323 1.512 10 30 BDEERN CC(C)(C#N)C(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000125228701 358535126 /nfs/dbraw/zinc/53/51/26/358535126.db2.gz ZGUQOTNYMZTMET-UHFFFAOYSA-N 0 0 246.314 1.665 10 30 BDEERN C=C[C@](C)(CC)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000134994909 358814763 /nfs/dbraw/zinc/81/47/63/358814763.db2.gz TYVLYONZCCNRAD-DGCLKSJQSA-N 0 0 240.347 1.036 10 30 BDEERN C[C@H]1CCCC[C@H]1COS(C)(=O)=O ZINC000306165518 358974208 /nfs/dbraw/zinc/97/42/08/358974208.db2.gz VLLWZHMDKPWCPW-IUCAKERBSA-N 0 0 206.307 1.789 10 30 BDEERN CS[C@@H]1CC[C@H](NC(=O)[C@H](C)S)C1 ZINC000300394030 358987604 /nfs/dbraw/zinc/98/76/04/358987604.db2.gz XJVRNRYCEBTZCM-BIIVOSGPSA-N 0 0 219.375 1.705 10 30 BDEERN C#Cc1cccc(NC(=O)C#CBr)c1 ZINC000306189697 359006449 /nfs/dbraw/zinc/00/64/49/359006449.db2.gz JMXLAJWTSBPXTJ-UHFFFAOYSA-N 0 0 248.079 1.962 10 30 BDEERN Cc1ccc(C#N)c(N[C@H]2CCC[C@H](O)C2)n1 ZINC000611227259 359141948 /nfs/dbraw/zinc/14/19/48/359141948.db2.gz YYBBRTJMDACIMQ-RYUDHWBXSA-N 0 0 231.299 1.977 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@H]1Oc2ccccc2[C@@H]1C ZINC000246659870 359154788 /nfs/dbraw/zinc/15/47/88/359154788.db2.gz GPDGESQDQSESSB-NRUUGDAUSA-N 0 0 244.294 1.969 10 30 BDEERN CC[C@H](S)C(=O)N[C@@H]1CCSC1 ZINC000306214044 359314703 /nfs/dbraw/zinc/31/47/03/359314703.db2.gz XYHYBPLZLDGJNK-RQJHMYQMSA-N 0 0 205.348 1.317 10 30 BDEERN CC(C)O[C@]1(C=O)CCOC(C)(C)C1 ZINC000306250145 359446474 /nfs/dbraw/zinc/44/64/74/359446474.db2.gz PCCBAKLYJHKKDV-LLVKDONJSA-N 0 0 200.278 1.938 10 30 BDEERN C=C(C(=O)c1ncccc1N)C(F)(F)F ZINC000306256659 359472021 /nfs/dbraw/zinc/47/20/21/359472021.db2.gz YSTULDHUZSQYNP-UHFFFAOYSA-N 0 0 216.162 1.965 10 30 BDEERN COc1ccc(-n2nc(C)c(C#N)c2N)c(C)c1 ZINC000604941596 359483859 /nfs/dbraw/zinc/48/38/59/359483859.db2.gz RLDUEJZIZGOMCR-UHFFFAOYSA-N 0 0 242.282 1.952 10 30 BDEERN COc1c(F)cccc1-n1nc(C)c(C#N)c1N ZINC000604941563 359483921 /nfs/dbraw/zinc/48/39/21/359483921.db2.gz BLKAPKVQDMJWJC-UHFFFAOYSA-N 0 0 246.245 1.782 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)C#CBr)C1 ZINC000306355971 359682112 /nfs/dbraw/zinc/68/21/12/359682112.db2.gz SQYNTRJUCXKCML-SFYZADRCSA-N 0 0 230.105 1.647 10 30 BDEERN CC(C)(O)C(C)(C)NC(=O)C#CBr ZINC000306403494 359786617 /nfs/dbraw/zinc/78/66/17/359786617.db2.gz SQGGDTRTVGRPSS-UHFFFAOYSA-N 0 0 248.120 1.008 10 30 BDEERN CC(O)=C1N=CC(Br)=CC1=O ZINC000306432184 359928300 /nfs/dbraw/zinc/92/83/00/359928300.db2.gz XVZUXZRWIYLRHB-DAXSKMNVSA-N 0 0 216.034 1.708 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1snc(Cl)c1C#N ZINC000306444643 360004474 /nfs/dbraw/zinc/00/44/74/360004474.db2.gz RXSHSHNIQPMVCJ-CRCLSJGQSA-N 0 0 231.708 1.849 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)n(C)n1 ZINC000090121401 360058002 /nfs/dbraw/zinc/05/80/02/360058002.db2.gz YDASCWMPCVVBHW-NXEZZACHSA-N 0 0 232.287 1.151 10 30 BDEERN C=C[C@H](NC[C@@H]1C[C@@H](C)O[C@@H](C)C1)C(=O)OC ZINC000619704691 363722729 /nfs/dbraw/zinc/72/27/29/363722729.db2.gz XSTMMWBOMPBSOK-USZNOCQGSA-N 0 0 241.331 1.507 10 30 BDEERN C[C@H]1CSC[C@H]1NC(=O)C#CBr ZINC000306550261 360420858 /nfs/dbraw/zinc/42/08/58/360420858.db2.gz VLTBFZWBBIVVKI-NKWVEPMBSA-N 0 0 248.145 1.210 10 30 BDEERN CN(O)C(=O)c1cccc([N+](=O)[O-])c1F ZINC000306588325 360491907 /nfs/dbraw/zinc/49/19/07/360491907.db2.gz SYUDKCLPZKSUEK-UHFFFAOYSA-N 0 0 214.152 1.195 10 30 BDEERN C[C@H]1COCC[C@]1(Br)C#N ZINC000300827618 360524295 /nfs/dbraw/zinc/52/42/95/360524295.db2.gz BZUXHWJLUDEZIR-BQBZGAKWSA-N 0 0 204.067 1.700 10 30 BDEERN COC(=O)c1ccc(Cl)c(C#N)c1O ZINC000306603112 360529008 /nfs/dbraw/zinc/52/90/08/360529008.db2.gz MFZSHUHJFWMZAF-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1[C@H](C)C1(F)F ZINC000306604664 360531358 /nfs/dbraw/zinc/53/13/58/360531358.db2.gz OSSSSZFVCPZGLD-WDSKDSINSA-N 0 0 209.623 1.756 10 30 BDEERN N#Cc1ccnc(SCC(N)=O)c1Cl ZINC000300798375 360504360 /nfs/dbraw/zinc/50/43/60/360504360.db2.gz IPDNMUCDBGLBHG-UHFFFAOYSA-N 0 0 227.676 1.184 10 30 BDEERN CC(C)=CC(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000161082856 360511606 /nfs/dbraw/zinc/51/16/06/360511606.db2.gz BPATVMZYIUAAFO-VIFPVBQESA-N 0 0 216.302 1.347 10 30 BDEERN C[C@@H]1NCCC[C@]1(C#N)NCc1ccccc1 ZINC000306608797 360560843 /nfs/dbraw/zinc/56/08/43/360560843.db2.gz JMZVQUSHGQDCSU-GXTWGEPZSA-N 0 0 229.327 1.810 10 30 BDEERN CCOC(=O)Cc1cccc(C)c1C#N ZINC000238260588 360761461 /nfs/dbraw/zinc/76/14/61/360761461.db2.gz IRBPWSIYEGNBEH-UHFFFAOYSA-N 0 0 203.241 1.972 10 30 BDEERN NC(=S)N/N=C/c1cccc(N=O)c1 ZINC000005344299 181317479 /nfs/dbraw/zinc/31/74/79/181317479.db2.gz PKYAXJZSYQJOBO-BJMVGYQFSA-N 0 0 208.246 1.252 10 30 BDEERN COc1nc(C#N)ccc1OC(F)(F)F ZINC000238355715 360932628 /nfs/dbraw/zinc/93/26/28/360932628.db2.gz NCKJLRVSWFNPAT-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#Cc1c(C=O)nccc1OC(F)(F)F ZINC000238537792 361141727 /nfs/dbraw/zinc/14/17/27/361141727.db2.gz KSHSMRFXVGLYQU-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#CCc1cc(OC(F)(F)F)ncc1N ZINC000238598303 361162660 /nfs/dbraw/zinc/16/26/60/361162660.db2.gz FUSGOMHDRVFHOI-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#Cc1c(F)cncc1I ZINC000306617770 361173244 /nfs/dbraw/zinc/17/32/44/361173244.db2.gz RFBLXVMQOAFABS-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN C#C[C@H](NN)c1c(C)cccc1Br ZINC000306617364 361173621 /nfs/dbraw/zinc/17/36/21/361173621.db2.gz QKDLCUQOAHYZQD-VIFPVBQESA-N 0 0 239.116 1.895 10 30 BDEERN N#Cc1cc(O)cnc1OC(F)(F)F ZINC000238670020 361175437 /nfs/dbraw/zinc/17/54/37/361175437.db2.gz BCWCXGHYFNLOTC-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN C=C(Cl)CNc1ncc(F)cc1N ZINC000306618142 361193488 /nfs/dbraw/zinc/19/34/88/361193488.db2.gz RUIOECMXIVSPHI-UHFFFAOYSA-N 0 0 201.632 1.967 10 30 BDEERN N#CCc1cc(C#N)c(OC(F)(F)F)cn1 ZINC000381260798 361215384 /nfs/dbraw/zinc/21/53/84/361215384.db2.gz RSUKYPOPOGGTKM-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN N#CCc1c[nH]c(=O)c(OC(F)(F)F)c1 ZINC000238706292 361364185 /nfs/dbraw/zinc/36/41/85/361364185.db2.gz LKXIIFSVUZCKGS-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN CC(C)(C)[C@H]1CCC(=O)N(CC=O)CC1 ZINC000070612762 361627816 /nfs/dbraw/zinc/62/78/16/361627816.db2.gz ZTYWJWWGSOJCTR-JTQLQIEISA-N 0 0 211.305 1.860 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1CNC(=O)CC#N ZINC000153951169 201252762 /nfs/dbraw/zinc/25/27/62/201252762.db2.gz BWUWANJEFXRWHC-MWLCHTKSSA-N 0 0 210.277 1.077 10 30 BDEERN N#C[C@H]1CCCN1C(=O)[C@@H]1CCSC1 ZINC000070662180 361704516 /nfs/dbraw/zinc/70/45/16/361704516.db2.gz NMAOSRHUEZLAFF-RKDXNWHRSA-N 0 0 210.302 1.254 10 30 BDEERN CC[C@]1([C@@H]2CCOC2)O[C@]1(C)C(=O)OC ZINC000308795637 541327574 /nfs/dbraw/zinc/32/75/74/541327574.db2.gz KDGQDMABSNTVAW-FBIMIBRVSA-N 0 0 214.261 1.134 10 30 BDEERN N#Cc1cncc(N2C[C@H]3CCC[C@H]32)n1 ZINC000574266824 365021841 /nfs/dbraw/zinc/02/18/41/365021841.db2.gz GPZYESLDYQDTGO-PSASIEDQSA-N 0 0 200.245 1.337 10 30 BDEERN N#C[C@H]1CCN(c2nc(Cl)c(C=O)s2)C1 ZINC000675064848 541466832 /nfs/dbraw/zinc/46/68/32/541466832.db2.gz VCRYOITXEPXZKV-ZCFIWIBFSA-N 0 0 241.703 1.959 10 30 BDEERN CCOC[C@@]1(C)O[C@]1(C(=O)OC)C(C)C ZINC000230081264 541500428 /nfs/dbraw/zinc/50/04/28/541500428.db2.gz XBWPDKGIBPZBAW-MNOVXSKESA-N 0 0 216.277 1.380 10 30 BDEERN CCOC1CC2(C1)O[C@]2(Cl)C(=O)OC ZINC000233734829 541509656 /nfs/dbraw/zinc/50/96/56/541509656.db2.gz VDLGBMYJGWHPHW-KPIFQKDSSA-N 0 0 220.652 1.062 10 30 BDEERN CCCCn1ccc(OC)c(C#N)c1=O ZINC000117236889 370886901 /nfs/dbraw/zinc/88/69/01/370886901.db2.gz WDQMBLJHUAZVGO-UHFFFAOYSA-N 0 0 206.245 1.529 10 30 BDEERN C=C[C@H](C)Nc1nc(N)cc(Br)n1 ZINC000161670138 370876284 /nfs/dbraw/zinc/87/62/84/370876284.db2.gz UEXDJUMVQLJAFJ-YFKPBYRVSA-N 0 0 243.108 1.808 10 30 BDEERN CS(=O)(=O)OCC1(c2ccncc2)CCC1 ZINC000144323045 368413764 /nfs/dbraw/zinc/41/37/64/368413764.db2.gz KEKSXMPBOFATCW-UHFFFAOYSA-N 0 0 241.312 1.480 10 30 BDEERN CC1(C)C=C(COS(C)(=O)=O)C(C)(C)N1O ZINC000205417830 368414403 /nfs/dbraw/zinc/41/44/03/368414403.db2.gz PBIWYVVWACIMOK-UHFFFAOYSA-N 0 0 248.324 1.107 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1cc(C#N)cn1C ZINC000081732508 370915862 /nfs/dbraw/zinc/91/58/62/370915862.db2.gz WJGLSNKCVGUKSY-APPZFPTMSA-N 0 0 203.245 1.035 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1cnco1 ZINC000259848787 370948167 /nfs/dbraw/zinc/94/81/67/370948167.db2.gz MMVNQOHPASTCMX-IUCAKERBSA-N 0 0 219.244 1.487 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCOC1 ZINC000259766614 370941032 /nfs/dbraw/zinc/94/10/32/370941032.db2.gz HQRMJKCRQHKWOA-DCAQKATOSA-N 0 0 222.288 1.221 10 30 BDEERN CCC#CC[C@@]1(C(=O)OC)CCCC1=O ZINC000005767934 369030487 /nfs/dbraw/zinc/03/04/87/369030487.db2.gz HYEFLBYVQZARSG-GFCCVEGCSA-N 0 0 208.257 1.702 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1nnsc1Cl ZINC000054237672 369061583 /nfs/dbraw/zinc/06/15/83/369061583.db2.gz QHKFZEFXGOWWDR-ZETCQYMHSA-N 0 0 245.735 1.745 10 30 BDEERN Cc1nccc(N2CCCC[C@H]2C=O)n1 ZINC000054937732 369116937 /nfs/dbraw/zinc/11/69/37/369116937.db2.gz PJIXODNIZBDQLK-JTQLQIEISA-N 0 0 205.261 1.343 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1ccns1 ZINC000404418055 369427752 /nfs/dbraw/zinc/42/77/52/369427752.db2.gz PTTADZTWCUPQQV-WCBMZHEXSA-N 0 0 207.302 1.925 10 30 BDEERN C[C@H](N[C@H]1CCCC[C@H]1C#N)c1nncn1C ZINC000251236229 369740993 /nfs/dbraw/zinc/74/09/93/369740993.db2.gz DGWCTXXNWGJHRI-DCAQKATOSA-N 0 0 233.319 1.548 10 30 BDEERN CC[C@H](C#N)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000251197178 369730476 /nfs/dbraw/zinc/73/04/76/369730476.db2.gz FDSKLGYSXDYYEN-GMTAPVOTSA-N 0 0 224.304 1.203 10 30 BDEERN N#Cc1cc(-c2cnccn2)nn1C(F)F ZINC000409443183 369977924 /nfs/dbraw/zinc/97/79/24/369977924.db2.gz IJTMZNHSOWCADF-UHFFFAOYSA-N 0 0 221.170 1.607 10 30 BDEERN [O-][N+]1=C2CCC/C(=N\O)C2=NC12CCCCC2 ZINC000225407266 370550834 /nfs/dbraw/zinc/55/08/34/370550834.db2.gz YOOKZHHORPCGRA-NTEUORMPSA-O 0 0 236.295 1.958 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)Nc1cccc(C#N)c1 ZINC000155845475 371307461 /nfs/dbraw/zinc/30/74/61/371307461.db2.gz ZPDAOKPIEKCBIL-SKDRFNHKSA-N 0 0 230.267 1.922 10 30 BDEERN C[C@H](C#N)NC(=O)CC1CCSCC1 ZINC000125389915 371338778 /nfs/dbraw/zinc/33/87/78/371338778.db2.gz SCALEKCBQBPXBJ-MRVPVSSYSA-N 0 0 212.318 1.548 10 30 BDEERN Cn1cc(C#N)c2cccc([N+](=O)[O-])c21 ZINC000215640127 371602553 /nfs/dbraw/zinc/60/25/53/371602553.db2.gz YJVPDOHLXUDHGS-UHFFFAOYSA-N 0 0 201.185 1.958 10 30 BDEERN C[C@@H]1Sc2cc(C#N)ccc2NC1=O ZINC000162422839 371678560 /nfs/dbraw/zinc/67/85/60/371678560.db2.gz RQQBHRWSFRYQHI-LURJTMIESA-N 0 0 204.254 1.991 10 30 BDEERN Cc1cccc(C(=O)C(C#N)C#N)c1F ZINC000131941146 371721733 /nfs/dbraw/zinc/72/17/33/371721733.db2.gz CYDMURSARZNXDT-UHFFFAOYSA-N 0 0 202.188 1.980 10 30 BDEERN COC(=O)C#Cc1cc(C)c(F)cc1F ZINC000132045742 371747521 /nfs/dbraw/zinc/74/75/21/371747521.db2.gz VKWSXXZUFNMFLL-UHFFFAOYSA-N 0 0 210.179 1.798 10 30 BDEERN C=C(Cl)CNc1cc(Cl)nc(N)n1 ZINC000227652874 371914414 /nfs/dbraw/zinc/91/44/14/371914414.db2.gz KUPKZLSPFPXRKN-UHFFFAOYSA-N 0 0 219.075 1.877 10 30 BDEERN CC(C)[C@@H](CNC(=O)OC(C)(C)C)[C@H](N)C#N ZINC000230952642 371979944 /nfs/dbraw/zinc/97/99/44/371979944.db2.gz VVKCPDBEJNICPM-NXEZZACHSA-N 0 0 241.335 1.634 10 30 BDEERN C#CCC(=O)[C@@H]1SCCS[C@H]1C ZINC000228077052 371985952 /nfs/dbraw/zinc/98/59/52/371985952.db2.gz HHWBERIEJQHLOA-IONNQARKSA-N 0 0 200.328 1.816 10 30 BDEERN C#CCC(=O)[C@H]1SCCS[C@@H]1C ZINC000228077043 371986210 /nfs/dbraw/zinc/98/62/10/371986210.db2.gz HHWBERIEJQHLOA-APPZFPTMSA-N 0 0 200.328 1.816 10 30 BDEERN COc1nc(C)c(/C(N)=N/O)cc1Cl ZINC000306504541 372029309 /nfs/dbraw/zinc/02/93/09/372029309.db2.gz ZVDGPKKQPVILMJ-UHFFFAOYSA-N 0 0 215.640 1.147 10 30 BDEERN COc1ncc([C@H]2CC[C@@](C)(C=O)O2)s1 ZINC000306638429 372049303 /nfs/dbraw/zinc/04/93/03/372049303.db2.gz BXIPHMZAEWFIAT-XCBNKYQSSA-N 0 0 227.285 1.961 10 30 BDEERN C#CCOn1c(C)cc2c1CCCC2=O ZINC000306650560 372050510 /nfs/dbraw/zinc/05/05/10/372050510.db2.gz FPYVHSOZXFQNSQ-UHFFFAOYSA-N 0 0 203.241 1.377 10 30 BDEERN C#C[C@H](N)c1ncccc1Br ZINC000133198744 372005014 /nfs/dbraw/zinc/00/50/14/372005014.db2.gz MKAQGSBIQUYMPP-ZETCQYMHSA-N 0 0 211.062 1.477 10 30 BDEERN COc1ccc(/C(N)=N/O)c(Br)c1 ZINC000228238335 372007452 /nfs/dbraw/zinc/00/74/52/372007452.db2.gz KQLYCKODPDWXBM-UHFFFAOYSA-N 0 0 245.076 1.552 10 30 BDEERN C[C@H]1CC[C@@H](CNC(=O)C#CBr)O1 ZINC000307164985 372089171 /nfs/dbraw/zinc/08/91/71/372089171.db2.gz KLIKMZMHVVODMJ-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN N#CC1(CO)CC(OCc2ccccc2N)C1 ZINC000606302141 372091844 /nfs/dbraw/zinc/09/18/44/372091844.db2.gz DLBMCQWHBSWLPG-UHFFFAOYSA-N 0 0 232.283 1.450 10 30 BDEERN C#CCNc1cccc(Br)n1 ZINC000229300135 372139972 /nfs/dbraw/zinc/13/99/72/372139972.db2.gz FFNHAIBERDHFGF-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN O=C[C@H]1CCS(=O)(=O)c2ccccc21 ZINC000134124525 372162947 /nfs/dbraw/zinc/16/29/47/372162947.db2.gz IESJLJBEELCDLZ-MRVPVSSYSA-N 0 0 210.254 1.147 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1sccc1C#N ZINC000171048046 372274193 /nfs/dbraw/zinc/27/41/93/372274193.db2.gz WFDIBWDZQUZLJP-XPUUQOCRSA-N 0 0 206.270 1.758 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(C#N)cc1F ZINC000171485404 372643608 /nfs/dbraw/zinc/64/36/08/372643608.db2.gz RFUNFJAJUYYLAJ-QPUJVOFHSA-N 0 0 247.273 1.905 10 30 BDEERN CC(C)(C)OC(=O)Nc1n[nH]cc1C#N ZINC000039093441 372865174 /nfs/dbraw/zinc/86/51/74/372865174.db2.gz NFSOMNDWWWLOTP-UHFFFAOYSA-N 0 0 208.221 1.628 10 30 BDEERN CN1CCN(c2cccc([N+](=O)[O-])c2C#N)CC1 ZINC000039271598 372920358 /nfs/dbraw/zinc/92/03/58/372920358.db2.gz YIEVTWZFLULETM-UHFFFAOYSA-N 0 0 246.270 1.218 10 30 BDEERN N#Cc1cnc(OCc2ccccc2)cn1 ZINC000071179159 374252700 /nfs/dbraw/zinc/25/27/00/374252700.db2.gz WGKVGBHKZPQNJM-UHFFFAOYSA-N 0 0 211.224 1.927 10 30 BDEERN C#CCOc1ccc(Br)cn1 ZINC000042390011 374268096 /nfs/dbraw/zinc/26/80/96/374268096.db2.gz OEJTWWZNNMCPII-UHFFFAOYSA-N 0 0 212.046 1.856 10 30 BDEERN O=C(NO)c1cc(F)c(F)c(F)c1F ZINC000075915185 182280907 /nfs/dbraw/zinc/28/09/07/182280907.db2.gz HKXGXWDYOGFYJA-UHFFFAOYSA-N 0 0 209.098 1.362 10 30 BDEERN CCOCCC(=O)N(CCC#N)C1CC1 ZINC000053733172 170357594 /nfs/dbraw/zinc/35/75/94/170357594.db2.gz WRFNNCWWFHPSTQ-UHFFFAOYSA-N 0 0 210.277 1.318 10 30 BDEERN O=c1ccn(Cc2cc(C#CCO)cs2)cc1 ZINC000061628388 183003867 /nfs/dbraw/zinc/00/38/67/183003867.db2.gz UXWANMZQOQPJKW-UHFFFAOYSA-N 0 0 245.303 1.302 10 30 BDEERN OCC#Cc1ccccc1COC[C@@H]1CCOC1 ZINC000049691134 183033695 /nfs/dbraw/zinc/03/36/95/183033695.db2.gz HKPNGXTZUZLKBP-CYBMUJFWSA-N 0 0 246.306 1.584 10 30 BDEERN OCC#Cc1cscc1Br ZINC000035923788 183034089 /nfs/dbraw/zinc/03/40/89/183034089.db2.gz FUXLEYMPMDPEFB-UHFFFAOYSA-N 0 0 217.087 1.854 10 30 BDEERN CCCN(CC(=O)N(C)C)c1ccccc1C#N ZINC000042304550 169092536 /nfs/dbraw/zinc/09/25/36/169092536.db2.gz CINUZPBVUYERSV-UHFFFAOYSA-N 0 0 245.326 1.863 10 30 BDEERN CCCN(c1ccnc(/C(N)=N/O)c1)C1CC1 ZINC000061813630 169182785 /nfs/dbraw/zinc/18/27/85/169182785.db2.gz CZENWEPSKKZLDG-UHFFFAOYSA-N 0 0 234.303 1.555 10 30 BDEERN CCCNC(=O)CCNc1ccccc1C#N ZINC000044350944 169217827 /nfs/dbraw/zinc/21/78/27/169217827.db2.gz CGSKJYRTDYSMEO-UHFFFAOYSA-N 0 0 231.299 1.886 10 30 BDEERN CCCNC(=O)c1cc(F)ccc1C#CCCO ZINC000037568455 169250336 /nfs/dbraw/zinc/25/03/36/169250336.db2.gz QUSLUEFWTAUVTD-UHFFFAOYSA-N 0 0 249.285 1.699 10 30 BDEERN CCCNC(=O)c1ccc(C#CCCO)cc1F ZINC000037568457 169251809 /nfs/dbraw/zinc/25/18/09/169251809.db2.gz VBSOOWSBOQPJIK-UHFFFAOYSA-N 0 0 249.285 1.699 10 30 BDEERN CCCN[C@@]1(C#N)COc2cc(O)ccc21 ZINC000020380267 169283544 /nfs/dbraw/zinc/28/35/44/169283544.db2.gz ORADGHHMRPAHDO-LBPRGKRZSA-N 0 0 218.256 1.503 10 30 BDEERN CCCOCCC(=O)N[C@@H](C#N)CCC ZINC000054434736 169308594 /nfs/dbraw/zinc/30/85/94/169308594.db2.gz QULLBZIUGODSPW-SNVBAGLBSA-N 0 0 212.293 1.612 10 30 BDEERN CCCOCCC(=O)N(CC)C[C@H](C)C#N ZINC000054434766 169309154 /nfs/dbraw/zinc/30/91/54/169309154.db2.gz UKIXQYROAYTBQA-LLVKDONJSA-N 0 0 226.320 1.811 10 30 BDEERN CCC[C@@H](C(=O)N(C)CC1CCC1)/C(N)=N/O ZINC000061486864 169343111 /nfs/dbraw/zinc/34/31/11/169343111.db2.gz OZFOLSDEKHLKOD-SNVBAGLBSA-N 0 0 241.335 1.408 10 30 BDEERN CCC[C@@H](C#N)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000103101800 169343229 /nfs/dbraw/zinc/34/32/29/169343229.db2.gz FRVKRRGHPREBGQ-DCAQKATOSA-N 0 0 234.299 1.854 10 30 BDEERN C[C@]1(Nc2ncccc2C#N)CCCOC1 ZINC000221177555 134317071 /nfs/dbraw/zinc/31/70/71/134317071.db2.gz LHYZDPBTZUDFHY-LBPRGKRZSA-N 0 0 217.272 1.934 10 30 BDEERN CCCn1nnc(C#N)c1C(F)(F)F ZINC000062289838 169628416 /nfs/dbraw/zinc/62/84/16/169628416.db2.gz CWFXVMDQLQWWOP-UHFFFAOYSA-N 0 0 204.155 1.579 10 30 BDEERN C#CCn1nc2c(c1C#N)CSCC2 ZINC000409437479 383848312 /nfs/dbraw/zinc/84/83/12/383848312.db2.gz GYTXYVMQYCDECX-UHFFFAOYSA-N 0 0 203.270 1.177 10 30 BDEERN C#CC(CC(=O)OCC)CC(=O)OCC ZINC000409434317 383828941 /nfs/dbraw/zinc/82/89/41/383828941.db2.gz WTXFSAPQZNOTTP-UHFFFAOYSA-N 0 0 212.245 1.142 10 30 BDEERN CCc1nn(C)cc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000221000877 383922275 /nfs/dbraw/zinc/92/22/75/383922275.db2.gz VFLOZMKZGBQOMT-CABZTGNLSA-N 0 0 246.314 1.405 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000116939924 383938407 /nfs/dbraw/zinc/93/84/07/383938407.db2.gz SAAGAGZSIIOBHN-AXFHLTTASA-N 0 0 226.320 1.818 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H](/C(N)=N/O)C1CC1 ZINC000068583808 384000175 /nfs/dbraw/zinc/00/01/75/384000175.db2.gz MIQKGBPSRXWZHV-SSDOTTSWSA-N 0 0 229.280 1.036 10 30 BDEERN COc1cc(Br)ncc1C#N ZINC000259530608 383974053 /nfs/dbraw/zinc/97/40/53/383974053.db2.gz FFOGAHRTCMCEDA-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN CN(CCC#N)c1nc(F)c(F)cc1F ZINC000234267222 384030599 /nfs/dbraw/zinc/03/05/99/384030599.db2.gz MGQJJCPZKXZLHB-UHFFFAOYSA-N 0 0 215.178 1.849 10 30 BDEERN COC(=O)c1cccc2[nH]nc(C#N)c21 ZINC000044185399 384098154 /nfs/dbraw/zinc/09/81/54/384098154.db2.gz NWIXOJOUHKNNTC-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN COC(=O)c1ccccc1NC=NC#N ZINC000039085298 384100809 /nfs/dbraw/zinc/10/08/09/384100809.db2.gz UFSKJIXCSMSTJP-UHFFFAOYSA-N 0 0 203.201 1.204 10 30 BDEERN C/C(CCc1ccco1)=N/NS(C)(=O)=O ZINC000005381357 384111937 /nfs/dbraw/zinc/11/19/37/384111937.db2.gz HUHZOYRTDWTPRJ-NTMALXAHSA-N 0 0 230.289 1.137 10 30 BDEERN CCCCOC[C@H](O)CN(C)C[C@@H](C)C#N ZINC000227897986 134398132 /nfs/dbraw/zinc/39/81/32/134398132.db2.gz RBBYKMGNWCZDDJ-NWDGAFQWSA-N 0 0 228.336 1.255 10 30 BDEERN CCn1cc(C#N)nc1Br ZINC000260693245 384241765 /nfs/dbraw/zinc/24/17/65/384241765.db2.gz JJFZUXLLCLILGH-UHFFFAOYSA-N 0 0 200.039 1.537 10 30 BDEERN N#C[C@@H]1CN(C[C@@H]2Cc3ccccc32)CCO1 ZINC000093932454 384283048 /nfs/dbraw/zinc/28/30/48/384283048.db2.gz KEYZNBNHHBEXMB-QWHCGFSZSA-N 0 0 228.295 1.551 10 30 BDEERN C[C@@H]1NC(=O)CC[C@@H]1Nc1ccc(C#N)cc1F ZINC000281642738 384347695 /nfs/dbraw/zinc/34/76/95/384347695.db2.gz MQCOYDRDQUTTIY-KWQFWETISA-N 0 0 247.273 1.776 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ccc(C#N)nc1 ZINC000134558240 384355000 /nfs/dbraw/zinc/35/50/00/384355000.db2.gz DKWKENZQQVGGHY-KCJUWKMLSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ncccc1C#N ZINC000134559512 384355531 /nfs/dbraw/zinc/35/55/31/384355531.db2.gz KLMWSWMAADERAZ-PSASIEDQSA-N 0 0 203.245 1.543 10 30 BDEERN COC(=O)c1nc2[nH]cccc-2c1CC#N ZINC000095937123 384416660 /nfs/dbraw/zinc/41/66/60/384416660.db2.gz GRCOMBRABRLGIG-UHFFFAOYSA-N 0 0 215.212 1.416 10 30 BDEERN COc1cc(C)c(CC#N)c([N+](=O)[O-])c1 ZINC000575673412 384473185 /nfs/dbraw/zinc/47/31/85/384473185.db2.gz KOIOXTNMRFMUHF-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@@H]3CCC[C@H]32)nc1 ZINC000523402068 259651753 /nfs/dbraw/zinc/65/17/53/259651753.db2.gz DFCUFNOUKNNRBW-CMPLNLGQSA-N 0 0 227.267 1.578 10 30 BDEERN Cc1c(/C=N\O)c(=O)n(-c2ccccc2)n1C ZINC000100016207 384609268 /nfs/dbraw/zinc/60/92/68/384609268.db2.gz USGRDSGMDRNIRM-JYRVWZFOSA-N 0 0 231.255 1.293 10 30 BDEERN Cc1cnn(C)c1CN[C@H]1CCC[C@H]1C#N ZINC000309860827 384673953 /nfs/dbraw/zinc/67/39/53/384673953.db2.gz MMGHOQDWGKVUOU-QWRGUYRKSA-N 0 0 218.304 1.510 10 30 BDEERN Cc1cncn1-c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000054967439 384689332 /nfs/dbraw/zinc/68/93/32/384689332.db2.gz XDXGURHASUNCNW-UHFFFAOYSA-N 0 0 228.211 1.961 10 30 BDEERN Cc1nnc(N[C@@H]2CCC[C@H]2C#N)nc1C ZINC000309884034 384690429 /nfs/dbraw/zinc/69/04/29/384690429.db2.gz XFIFZOZNGKVBAW-VHSXEESVSA-N 0 0 217.276 1.593 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)CC[C@@H]1CCCO1 ZINC000087215663 384754610 /nfs/dbraw/zinc/75/46/10/384754610.db2.gz IGVFIJTWMGDWID-SDDRHHMPSA-N 0 0 236.315 1.754 10 30 BDEERN N#CCCNC(=O)c1ccc2c[nH]nc2c1 ZINC000060393796 385083152 /nfs/dbraw/zinc/08/31/52/385083152.db2.gz VYDRGQIPGVQSDN-UHFFFAOYSA-N 0 0 214.228 1.206 10 30 BDEERN N#Cc1cc(F)ccc1N1CCC[C@H]1CO ZINC000082516593 385332736 /nfs/dbraw/zinc/33/27/36/385332736.db2.gz URCFPNXMEDEDPM-NSHDSACASA-N 0 0 220.247 1.658 10 30 BDEERN CCCCNOC(=O)C1CCOCC1 ZINC000211946124 385700768 /nfs/dbraw/zinc/70/07/68/385700768.db2.gz XYQWDKXOEBQGIS-UHFFFAOYSA-N 0 0 201.266 1.261 10 30 BDEERN C=C[C@H](C)NC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000408378403 385762882 /nfs/dbraw/zinc/76/28/82/385762882.db2.gz DVOYXSQJTCSNOO-LNFKQOIKSA-N 0 0 224.304 1.428 10 30 BDEERN CN(c1nccc(C#N)n1)C1CCCC1 ZINC000231896705 385856471 /nfs/dbraw/zinc/85/64/71/385856471.db2.gz VTCWPTGWQBXPTA-UHFFFAOYSA-N 0 0 202.261 1.727 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N(C)C[C@H](C)C#N ZINC000408382415 385796628 /nfs/dbraw/zinc/79/66/28/385796628.db2.gz QYMAYKIAYOFTSK-UTUOFQBUSA-N 0 0 238.331 1.810 10 30 BDEERN CC(C)(C#N)CCCCN1CCOC[C@@H]1CO ZINC000232529295 385875954 /nfs/dbraw/zinc/87/59/54/385875954.db2.gz VGFZGBHMRCWQTP-LBPRGKRZSA-N 0 0 240.347 1.400 10 30 BDEERN C[C@@H]1C[C@@H](C)N(c2nccc(C#N)n2)C1 ZINC000231906207 385877457 /nfs/dbraw/zinc/87/74/57/385877457.db2.gz GZOJTAIFCXYPBJ-RKDXNWHRSA-N 0 0 202.261 1.583 10 30 BDEERN N#Cc1cnc(Oc2ccc(CCO)cc2)cn1 ZINC000128224806 385966897 /nfs/dbraw/zinc/96/68/97/385966897.db2.gz MLUWHMHCMJLHMO-UHFFFAOYSA-N 0 0 241.250 1.675 10 30 BDEERN C[C@H]1OCCC[C@@H]1C(=O)NCCCC#N ZINC000408335460 386102536 /nfs/dbraw/zinc/10/25/36/386102536.db2.gz VDNIZUHXJLLXMK-ZJUUUORDSA-N 0 0 210.277 1.221 10 30 BDEERN Cc1cc(N2CC[C@@H](CCO)C2)c(C#N)cn1 ZINC000398947382 386206878 /nfs/dbraw/zinc/20/68/78/386206878.db2.gz BSTJUBPOBPXDQQ-NSHDSACASA-N 0 0 231.299 1.470 10 30 BDEERN C=CCc1c(C)nc(NC(C)C)[nH]c1=O ZINC000058824126 386337638 /nfs/dbraw/zinc/33/76/38/386337638.db2.gz XFMQHIJVIWETAS-UHFFFAOYSA-N 0 0 207.277 1.627 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1C(=O)NCCC#N ZINC000408370311 386448285 /nfs/dbraw/zinc/44/82/85/386448285.db2.gz JHVCCMGGUWTNKI-NXEZZACHSA-N 0 0 210.277 1.077 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(C#N)cc1 ZINC000076099525 386521070 /nfs/dbraw/zinc/52/10/70/386521070.db2.gz GTDGMSWAQHOIEM-KCJUWKMLSA-N 0 0 243.266 1.021 10 30 BDEERN Cc1ccc2c(ccnc2C(N)=NO)c1F ZINC000521401656 386460292 /nfs/dbraw/zinc/46/02/92/386460292.db2.gz YWOFYSBVPLOVSM-UHFFFAOYSA-N 0 0 219.219 1.777 10 30 BDEERN CCCCS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061889499 386552157 /nfs/dbraw/zinc/55/21/57/386552157.db2.gz GLCALODMBWXAPZ-NXEZZACHSA-N 0 0 230.333 1.398 10 30 BDEERN C=C[C@@H](C)c1[nH]nc2nc(Cl)nc(N)c21 ZINC000095935944 386555803 /nfs/dbraw/zinc/55/58/03/386555803.db2.gz HFQISSGHOFWDAY-SCSAIBSYSA-N 0 0 223.667 1.878 10 30 BDEERN CC(C)(CO)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302711928 386617138 /nfs/dbraw/zinc/61/71/38/386617138.db2.gz IGUIBIZROURNPP-UHFFFAOYSA-N 0 0 236.231 1.044 10 30 BDEERN COC(=O)Cc1cc(F)c([N+](=O)[O-])cc1C#N ZINC000575344687 386710862 /nfs/dbraw/zinc/71/08/62/386710862.db2.gz KAQHZAHMXIVTFW-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN C=CCN(CCO)c1cc(C)nc(C(C)C)n1 ZINC000125356233 386798520 /nfs/dbraw/zinc/79/85/20/386798520.db2.gz KGIOMOPYJNIJCH-UHFFFAOYSA-N 0 0 235.331 1.893 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc[nH]1 ZINC000334859152 386911612 /nfs/dbraw/zinc/91/16/12/386911612.db2.gz BPLAVMKJAKERHN-DTWKUNHWSA-N 0 0 203.245 1.437 10 30 BDEERN COC(=O)c1c(OC(F)F)ccc(O)c1C#N ZINC000575386011 386946910 /nfs/dbraw/zinc/94/69/10/386946910.db2.gz UIRHTRDNLMYXKB-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COC(=O)c1ccc(OC(F)F)c(O)c1C#N ZINC000575385756 386947979 /nfs/dbraw/zinc/94/79/79/386947979.db2.gz IWANCVKFOKOGCO-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)Cc1cc(CC)cc(CO)c1C#N ZINC000575386273 386945450 /nfs/dbraw/zinc/94/54/50/386945450.db2.gz LMFBFXBZBYZYOG-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCc1c(C#N)cc(CC(=O)OC)cc1C=O ZINC000575387890 386956538 /nfs/dbraw/zinc/95/65/38/386956538.db2.gz YWLQTDQWYGMSFU-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1cc(C#N)c(OC)cc1CC(=O)OC ZINC000575388014 386957925 /nfs/dbraw/zinc/95/79/25/386957925.db2.gz LZFGPHGNZWKSRZ-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCc1c(C#N)c(CC(=O)OC)ccc1OC ZINC000575387960 386958179 /nfs/dbraw/zinc/95/81/79/386958179.db2.gz AYCCXABNKUUWDR-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)c1c(C#N)cc(C=O)cc1[N+](=O)[O-] ZINC000575390869 386959835 /nfs/dbraw/zinc/95/98/35/386959835.db2.gz HOJSNBKSFCGGSM-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(F)cc(C#N)c1OC ZINC000575390509 386959938 /nfs/dbraw/zinc/95/99/38/386959938.db2.gz QYTHRIRSMAMJSQ-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1cc(C#N)c(C=O)c([N+](=O)[O-])c1 ZINC000575390990 386960976 /nfs/dbraw/zinc/96/09/76/386960976.db2.gz NERKEILKFPMLGL-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(C)cc1C=O ZINC000575392467 386962360 /nfs/dbraw/zinc/96/23/60/386962360.db2.gz GQJFGPIODCTKFI-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1c(OC)ccc(C#N)c1C=O ZINC000575392425 386965875 /nfs/dbraw/zinc/96/58/75/386965875.db2.gz AHKXSKXODATOJT-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)cc1OC ZINC000575393384 386976243 /nfs/dbraw/zinc/97/62/43/386976243.db2.gz DAZZFINYJROAST-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(C)c1C#N ZINC000575393711 386978090 /nfs/dbraw/zinc/97/80/90/386978090.db2.gz QRTWTAXEKHLUNV-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1cc(C)cc(C#N)c1[N+](=O)[O-] ZINC000575394137 386991496 /nfs/dbraw/zinc/99/14/96/386991496.db2.gz FHCDSRDZEJCUHE-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1C ZINC000575394142 386991600 /nfs/dbraw/zinc/99/16/00/386991600.db2.gz FNSMQGOEMKWQFV-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1c(C)cc([N+](=O)[O-])cc1C#N ZINC000575395042 386996777 /nfs/dbraw/zinc/99/67/77/386996777.db2.gz VWKHNMOQDODEJS-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(C#N)c1[N+](=O)[O-] ZINC000575395000 386996834 /nfs/dbraw/zinc/99/68/34/386996834.db2.gz RYLXWGWVQTUCCF-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)Cc1c(C)ccc(C#N)c1[N+](=O)[O-] ZINC000575395054 386997033 /nfs/dbraw/zinc/99/70/33/386997033.db2.gz WUUBMAKLENWIKB-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1ccc([N+](=O)[O-])c(C#N)c1C ZINC000575395111 386997194 /nfs/dbraw/zinc/99/71/94/386997194.db2.gz YCGHNXMOHQPUMP-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)Cc1c(C)cc(C#N)cc1[N+](=O)[O-] ZINC000575394560 386997785 /nfs/dbraw/zinc/99/77/85/386997785.db2.gz JJKHBUZUHOOBHM-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)c([N+](=O)[O-])c1 ZINC000575394635 386998348 /nfs/dbraw/zinc/99/83/48/386998348.db2.gz POLIQWWODYQKTP-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)Cc1c(C)cc([N+](=O)[O-])cc1C#N ZINC000575394610 386998848 /nfs/dbraw/zinc/99/88/48/386998848.db2.gz MXMRJLLZIOLPAY-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(OC)c1C#N ZINC000575387640 386948790 /nfs/dbraw/zinc/94/87/90/386948790.db2.gz NHLJTEPPSVANSL-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)c1cc(C#N)c(C(F)F)cc1CO ZINC000575387619 386949263 /nfs/dbraw/zinc/94/92/63/386949263.db2.gz KCJWOSFUHKOREX-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)Cc1cc(OC)c(C#N)c(OC)c1 ZINC000575387536 386949843 /nfs/dbraw/zinc/94/98/43/386949843.db2.gz DNDYDNYWWODHRL-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN CCOC(=O)c1c(CO)ccc(CC)c1C#N ZINC000575386291 386949919 /nfs/dbraw/zinc/94/99/19/386949919.db2.gz NUNXCMLKHWZQDU-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)c(CO)c1 ZINC000575386424 386949967 /nfs/dbraw/zinc/94/99/67/386949967.db2.gz UWZVGJVUBZSHFS-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1ccc(C#N)c(C(=O)OC)c1[N+](=O)[O-] ZINC000575388769 386951010 /nfs/dbraw/zinc/95/10/10/386951010.db2.gz DNZKEFSKHVNEOX-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN N#CCc1c(C=O)c(CO)ccc1OC(F)F ZINC000575661851 387105254 /nfs/dbraw/zinc/10/52/54/387105254.db2.gz RYXZXSDUWINRTC-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C=C(Cl)Cc1c(Br)nnn1C ZINC000575471537 387108183 /nfs/dbraw/zinc/10/81/83/387108183.db2.gz LILODJICJNFRQW-UHFFFAOYSA-N 0 0 236.500 1.873 10 30 BDEERN O=C[C@H](O)c1c(F)ccc(F)c1Cl ZINC000575584921 387144074 /nfs/dbraw/zinc/14/40/74/387144074.db2.gz ZKKQEBCSYIVHTO-LURJTMIESA-N 0 0 206.575 1.851 10 30 BDEERN CC(C)(C)/N=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536957081 387170274 /nfs/dbraw/zinc/17/02/74/387170274.db2.gz BINAWHAWUYQHJG-YRVKEHPISA-N 0 0 236.319 1.532 10 30 BDEERN C=C(Br)CNc1nn(C)cc1C ZINC000575479468 387176605 /nfs/dbraw/zinc/17/66/05/387176605.db2.gz NXGAPFNGWIGSSU-UHFFFAOYSA-N 0 0 230.109 1.471 10 30 BDEERN CC(C)=CC(O)=C1CCCS1(=O)=O ZINC000575494404 387278027 /nfs/dbraw/zinc/27/80/27/387278027.db2.gz YUORGVRNHZQCCP-VIFPVBQESA-N 0 0 202.275 1.099 10 30 BDEERN Cc1ccc([C@@H](C=O)C(=O)N(C)C)cc1 ZINC000575602794 387366896 /nfs/dbraw/zinc/36/68/96/387366896.db2.gz VQRQKZKSXCJHHZ-LLVKDONJSA-N 0 0 205.257 1.366 10 30 BDEERN N#CCN1c2ccccc2C(F)(F)C1=O ZINC000575602937 387367372 /nfs/dbraw/zinc/36/73/72/387367372.db2.gz XLJKJSWDDRTYNS-UHFFFAOYSA-N 0 0 208.167 1.649 10 30 BDEERN N#CCc1cc(O)c(Br)cc1O ZINC000575686398 387375042 /nfs/dbraw/zinc/37/50/42/387375042.db2.gz NGZPCGZLMYLHKW-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)CCCOC1 ZINC000575495723 387326073 /nfs/dbraw/zinc/32/60/73/387326073.db2.gz ADNQMUBDNTWUNK-NSHDSACASA-N 0 0 226.276 1.584 10 30 BDEERN C[C@H]1NCCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496448 387332928 /nfs/dbraw/zinc/33/29/28/387332928.db2.gz KVNZPUQVKITFEM-SKDRFNHKSA-N 0 0 239.319 1.545 10 30 BDEERN C[C@H]1OCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496267 387332957 /nfs/dbraw/zinc/33/29/57/387332957.db2.gz LELKXNUOJHDRIO-LDYMZIIASA-N 0 0 226.276 1.582 10 30 BDEERN CCOc1cc(N)c(CC#N)c([N+](=O)[O-])c1 ZINC000575718076 387423312 /nfs/dbraw/zinc/42/33/12/387423312.db2.gz PHBYTKAKJPYHKQ-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCOc1ccc(OC)c(CC#N)c1N ZINC000575718678 387426073 /nfs/dbraw/zinc/42/60/73/387426073.db2.gz WSIKGLHHCLDXFD-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1ccc(Br)c(O)c1N ZINC000575714789 387428520 /nfs/dbraw/zinc/42/85/20/387428520.db2.gz RVYPVBLCGOANTF-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN COc1cc(OC(F)F)cc(N)c1CC#N ZINC000575716832 387433566 /nfs/dbraw/zinc/43/35/66/387433566.db2.gz KFWIGUJYJZMUAE-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CCc1cc(CC#N)c(N)c([N+](=O)[O-])c1 ZINC000575717877 387436207 /nfs/dbraw/zinc/43/62/07/387436207.db2.gz CXZNNQMKXFSKCP-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN CCOc1cc(N)c([N+](=O)[O-])cc1CC#N ZINC000575717609 387436561 /nfs/dbraw/zinc/43/65/61/387436561.db2.gz JKYBKQYCMOMJPR-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN N#CCc1cc(N)cc(N)c1Br ZINC000575722133 387444041 /nfs/dbraw/zinc/44/40/41/387444041.db2.gz GJZINFBBDWRVEU-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN CCOc1cc([N+](=O)[O-])c(CC#N)cc1C#N ZINC000575650021 387889828 /nfs/dbraw/zinc/88/98/28/387889828.db2.gz RABHBUIBGRUJFX-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN CCOc1cc(O)c(CC#N)cc1C#N ZINC000575649696 387887961 /nfs/dbraw/zinc/88/79/61/387887961.db2.gz ZYLQNHHJQGQXQX-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN C=CCCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000177883087 387918495 /nfs/dbraw/zinc/91/84/95/387918495.db2.gz PPWQYJKNFVENAX-PHIMTYICSA-N 0 0 211.305 1.979 10 30 BDEERN C[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H](C)O1 ZINC000083795454 388061772 /nfs/dbraw/zinc/06/17/72/388061772.db2.gz ILJMQPMOMLYTBE-NXEZZACHSA-N 0 0 222.288 1.316 10 30 BDEERN N#CC1(C(=O)N2CCN3CCCC[C@@H]3C2)CCC1 ZINC000083795309 388062504 /nfs/dbraw/zinc/06/25/04/388062504.db2.gz KFBYSJPTNAQZEC-GFCCVEGCSA-N 0 0 247.342 1.377 10 30 BDEERN COC[C@H](C)C(=O)N(C)C1(C#N)CCC1 ZINC000171533037 388129426 /nfs/dbraw/zinc/12/94/26/388129426.db2.gz WOGFDBIAHYBKQV-VIFPVBQESA-N 0 0 210.277 1.174 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(C)(C)C ZINC000491556056 388303680 /nfs/dbraw/zinc/30/36/80/388303680.db2.gz VTAZNVKKFPIPOW-MXWKQRLJSA-N 0 0 223.316 1.718 10 30 BDEERN O=C(C=CCl)[C@H]1CCCCS1(=O)=O ZINC000575520584 388357334 /nfs/dbraw/zinc/35/73/34/388357334.db2.gz CDZVGFAHOUGZHU-WTSVBCDHSA-N 0 0 222.693 1.275 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217564094 388376457 /nfs/dbraw/zinc/37/64/57/388376457.db2.gz JEEPWJYGMQICPV-BBBLOLIVSA-N 0 0 210.277 1.172 10 30 BDEERN CCc1c(C#N)ccc(CO)c1CC(=O)OC ZINC000575386210 388458559 /nfs/dbraw/zinc/45/85/59/388458559.db2.gz BAYFWQDKAACOAM-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN C[C@H](CC#N)N(C)C(=O)[C@H]1CCCO[C@H]1C ZINC000253275082 388589018 /nfs/dbraw/zinc/58/90/18/388589018.db2.gz HWTFWRXPNZEMSI-VWYCJHECSA-N 0 0 224.304 1.562 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CC[C@@H](O)[C@H]3C2)CCCC1 ZINC000252870364 388580877 /nfs/dbraw/zinc/58/08/77/388580877.db2.gz OEGPFMZOBPZVLG-SDDRHHMPSA-N 0 0 248.326 1.300 10 30 BDEERN C=C(Br)CNc1nc(F)ncc1C ZINC000575465314 388834403 /nfs/dbraw/zinc/83/44/03/388834403.db2.gz GKJULXXBCPYSRZ-UHFFFAOYSA-N 0 0 246.083 1.667 10 30 BDEERN C[C@@H]1COC[C@]1(C#N)NCc1ccccc1 ZINC000575479080 388861553 /nfs/dbraw/zinc/86/15/53/388861553.db2.gz BXIYHADYLSONGS-YPMHNXCESA-N 0 0 216.284 1.705 10 30 BDEERN C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)[C@H](C)O1 ZINC000575496366 388969792 /nfs/dbraw/zinc/96/97/92/388969792.db2.gz MERQJTMLJKSGCS-VDDIYKPWSA-N 0 0 240.303 1.971 10 30 BDEERN C[C@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)CN1C ZINC000575497306 388981968 /nfs/dbraw/zinc/98/19/68/388981968.db2.gz UJPAHNNKUWYUTG-JOYOIKCWSA-N 0 0 239.319 1.497 10 30 BDEERN CC[C@@H]1C[C@@H](NC(=O)C#CBr)CO1 ZINC000575509459 389003465 /nfs/dbraw/zinc/00/34/65/389003465.db2.gz NLPMCPPRGXYTMN-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN C#C[C@H](C)NC(=O)[C@@H]1Oc2ccccc2[C@H]1C ZINC000186077055 533295919 /nfs/dbraw/zinc/29/59/19/533295919.db2.gz TWBLMAODKSIDBC-OPQQBVKSSA-N 0 0 229.279 1.689 10 30 BDEERN C=C(C)CS(=O)(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000189657036 533524961 /nfs/dbraw/zinc/52/49/61/533524961.db2.gz SYRIHGFYWJMGOS-QWRGUYRKSA-N 0 0 247.360 1.033 10 30 BDEERN CC[C@]1(C)CN(c2nccc(C#N)n2)CCO1 ZINC000294827048 132219557 /nfs/dbraw/zinc/21/95/57/132219557.db2.gz AHDXWQTUOJJWFY-GFCCVEGCSA-N 0 0 232.287 1.354 10 30 BDEERN C[C@@H]1C[C@@H](C)CCN1c1nccc(C#N)n1 ZINC000297225512 132221431 /nfs/dbraw/zinc/22/14/31/132221431.db2.gz SZMBXZIOSLNOGX-VHSXEESVSA-N 0 0 216.288 1.973 10 30 BDEERN CC(C)C[C@@H]1COCCN1c1nccc(C#N)n1 ZINC000297392502 132221456 /nfs/dbraw/zinc/22/14/56/132221456.db2.gz FEPIGKOJXMZLSE-GFCCVEGCSA-N 0 0 246.314 1.600 10 30 BDEERN C[C@H]1CCN(c2nccc(C#N)n2)C[C@H]1C ZINC000297489983 132221631 /nfs/dbraw/zinc/22/16/31/132221631.db2.gz MIVGGIOKTVHDGN-VHSXEESVSA-N 0 0 216.288 1.831 10 30 BDEERN C[C@@H]1CCc2ccccc2N1CC/C(N)=N/O ZINC000019432756 132324807 /nfs/dbraw/zinc/32/48/07/132324807.db2.gz LZBUUZHSRGVGHX-SNVBAGLBSA-N 0 0 233.315 1.964 10 30 BDEERN C[C@H]1CN(c2ccccc2/C(N)=N/O)C[C@H](C)O1 ZINC000020075738 132329403 /nfs/dbraw/zinc/32/94/03/132329403.db2.gz JSLQOAORXMVBNE-UWVGGRQHSA-N 0 0 249.314 1.395 10 30 BDEERN C[C@H]1CN(c2ccccc2/C(N)=N/O)CCO1 ZINC000020075779 132329464 /nfs/dbraw/zinc/32/94/64/132329464.db2.gz SOKZHOZOVJHOFU-VIFPVBQESA-N 0 0 235.287 1.006 10 30 BDEERN C[C@H]1CN(c2ccccc2C#N)CCO1 ZINC000020076141 132329583 /nfs/dbraw/zinc/32/95/83/132329583.db2.gz QBBFUFIFCWSBSK-JTQLQIEISA-N 0 0 202.257 1.783 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CCC(=O)CC2)n1 ZINC000035121554 132337705 /nfs/dbraw/zinc/33/77/05/132337705.db2.gz PRYAAFBFKHUWJT-UHFFFAOYSA-N 0 0 229.283 1.739 10 30 BDEERN C[C@@H]1COCCN1c1ccc(C#N)cc1N ZINC000035774215 132339187 /nfs/dbraw/zinc/33/91/87/132339187.db2.gz QIKUZLIQBRBBMZ-SECBINFHSA-N 0 0 217.272 1.366 10 30 BDEERN C[C@@H]1CO[C@@H](C)CN1c1ccc(C#N)cc1N ZINC000035783648 132339761 /nfs/dbraw/zinc/33/97/61/132339761.db2.gz ZXUHWSKVVOWHDM-ZJUUUORDSA-N 0 0 231.299 1.754 10 30 BDEERN N#Cc1ccc(N2CCCC[C@H]2C(N)=O)cc1 ZINC000042406458 132351228 /nfs/dbraw/zinc/35/12/28/132351228.db2.gz LTUJWVAFVDOPBP-LBPRGKRZSA-N 0 0 229.283 1.402 10 30 BDEERN N#Cc1ccc(N2CCCC[C@@H]2C(N)=O)cc1 ZINC000042406456 132351240 /nfs/dbraw/zinc/35/12/40/132351240.db2.gz LTUJWVAFVDOPBP-GFCCVEGCSA-N 0 0 229.283 1.402 10 30 BDEERN N#C[C@@H](N)CN1CCCc2ccccc21 ZINC000045307633 132354678 /nfs/dbraw/zinc/35/46/78/132354678.db2.gz SYIZXCYDSNQAAV-LLVKDONJSA-N 0 0 201.273 1.290 10 30 BDEERN C[C@H]1CN(c2cnc(C#N)cn2)CCS1 ZINC000122371948 132359540 /nfs/dbraw/zinc/35/95/40/132359540.db2.gz QXZZGLKWFQXMGW-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN O=CCCN1CCN(c2ccc(F)cc2)CC1 ZINC000062537705 132387991 /nfs/dbraw/zinc/38/79/91/132387991.db2.gz CTIDCWGZIUMDAA-UHFFFAOYSA-N 0 0 236.290 1.537 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)[nH]c(=O)c1 ZINC000408021669 133462575 /nfs/dbraw/zinc/46/25/75/133462575.db2.gz NSVQQFIAVYLSPU-ZJUUUORDSA-N 0 0 245.282 1.518 10 30 BDEERN CC[C@H]1OCCC[C@H]1C(=O)NCCC#N ZINC000408370257 133479256 /nfs/dbraw/zinc/47/92/56/133479256.db2.gz ISCYKXGVKAGNKR-NXEZZACHSA-N 0 0 210.277 1.221 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Nc1ccncn1 ZINC000408445577 133494626 /nfs/dbraw/zinc/49/46/26/133494626.db2.gz YNISZOUTAAEUCK-BDAKNGLRSA-N 0 0 231.259 1.290 10 30 BDEERN N#CC1(CN2CCO[C@@H]3CCCC[C@@H]32)CC1 ZINC000336145593 134102058 /nfs/dbraw/zinc/10/20/58/134102058.db2.gz DPWXKNARRRZYEN-NWDGAFQWSA-N 0 0 220.316 1.934 10 30 BDEERN C[C@@H]1[C@@H](C)CCCN1S(=O)(=O)CCC#N ZINC000336262806 134141275 /nfs/dbraw/zinc/14/12/75/134141275.db2.gz CGTPOZQZGFJSKZ-VHSXEESVSA-N 0 0 230.333 1.350 10 30 BDEERN C[C@H]1CC[C@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000336267544 134141584 /nfs/dbraw/zinc/14/15/84/134141584.db2.gz WNDIEKGRMQAQDK-UWVGGRQHSA-N 0 0 230.333 1.350 10 30 BDEERN C=CCNC(=O)CN1CCC[C@H]1c1ccco1 ZINC000116295566 134217028 /nfs/dbraw/zinc/21/70/28/134217028.db2.gz QKIPKMHVQDLSRA-NSHDSACASA-N 0 0 234.299 1.719 10 30 BDEERN C[C@@H]1c2ccccc2O[C@H]1C(=O)N(C)CCC#N ZINC000117765893 134221468 /nfs/dbraw/zinc/22/14/68/134221468.db2.gz FKLRFDIJPDDSBP-ZWNOBZJWSA-N 0 0 244.294 1.923 10 30 BDEERN C[C@@H]1c2ccccc2O[C@H]1C(=O)NCC#N ZINC000117777385 134221535 /nfs/dbraw/zinc/22/15/35/134221535.db2.gz XINXILZHEUGWOI-LDYMZIIASA-N 0 0 216.240 1.191 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)CC1CCC1 ZINC000225121330 134351141 /nfs/dbraw/zinc/35/11/41/134351141.db2.gz APPMDYXRTVWGOA-GHMZBOCLSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1cc(C#N)nc(N2CC[C@](C)(F)C2)n1 ZINC000408104794 134393427 /nfs/dbraw/zinc/39/34/27/134393427.db2.gz RBVLMRAGKQFQHR-NSHDSACASA-N 0 0 220.251 1.595 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@H]1CC[C@H](C)O1 ZINC000130262608 134618047 /nfs/dbraw/zinc/61/80/47/134618047.db2.gz PAJVULQABZFSLN-WDEREUQCSA-N 0 0 211.305 1.979 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(F)cn1 ZINC000131545817 134631070 /nfs/dbraw/zinc/63/10/70/134631070.db2.gz CULIRHMJBPXCSQ-PSASIEDQSA-N 0 0 233.246 1.643 10 30 BDEERN N#CCCNS(=O)(=O)CCCC(F)(F)F ZINC000213848546 134671066 /nfs/dbraw/zinc/67/10/66/134671066.db2.gz KDZPWBINGZXZAC-UHFFFAOYSA-N 0 0 244.238 1.162 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CCSC1 ZINC000070436466 134918177 /nfs/dbraw/zinc/91/81/77/134918177.db2.gz WBALXQNYOFWNEQ-IVZWLZJFSA-N 0 0 224.329 1.548 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000246659839 134958568 /nfs/dbraw/zinc/95/85/68/134958568.db2.gz GPDGESQDQSESSB-GBIKHYSHSA-N 0 0 244.294 1.969 10 30 BDEERN C[C@@H](C#N)N1CCC[C@@H](c2nncn2C2CC2)C1 ZINC000248477730 135013076 /nfs/dbraw/zinc/01/30/76/135013076.db2.gz YYCHDCFXWDBFFG-WDEREUQCSA-N 0 0 245.330 1.704 10 30 BDEERN C[C@@H]1COC[C@H](C)N1CCOCCC#N ZINC000339003624 135051138 /nfs/dbraw/zinc/05/11/38/135051138.db2.gz KHCBHIZVXHUMTM-PHIMTYICSA-N 0 0 212.293 1.026 10 30 BDEERN Cc1ccncc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000260113064 135147159 /nfs/dbraw/zinc/14/71/59/135147159.db2.gz ZAIWEVLJHLOJJP-CMPLNLGQSA-N 0 0 229.283 1.812 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)N2CCSC[C@H]2C#N)O1 ZINC000342112014 135248623 /nfs/dbraw/zinc/24/86/23/135248623.db2.gz ZVPHEKAACAGDBA-BBBLOLIVSA-N 0 0 240.328 1.021 10 30 BDEERN CC(C)CS(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000080189896 135368111 /nfs/dbraw/zinc/36/81/11/135368111.db2.gz ANVXDNITPGQRNO-VHSXEESVSA-N 0 0 230.333 1.254 10 30 BDEERN C=CC[C@H](CC)NC(=O)[C@]1(OC)CCOC1 ZINC000281167697 135370088 /nfs/dbraw/zinc/37/00/88/135370088.db2.gz XJILUFNKXMMMRC-JQWIXIFHSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@H](C#N)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000081535412 135387177 /nfs/dbraw/zinc/38/71/77/135387177.db2.gz SRSUHWHWQOSVSF-ZCFIWIBFSA-N 0 0 245.208 1.025 10 30 BDEERN C=CCCOCCNC(=O)N[C@H]1C[C@@H]1C ZINC000123616410 135460189 /nfs/dbraw/zinc/46/01/89/135460189.db2.gz ZPQGBOVCIHKRFE-UWVGGRQHSA-N 0 0 212.293 1.287 10 30 BDEERN N#Cc1cccc(C(=O)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000061889028 135563081 /nfs/dbraw/zinc/56/30/81/135563081.db2.gz JOMXMEZLANKYLY-OLZOCXBDSA-N 0 0 239.278 1.980 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)NC1(C#N)CCC1 ZINC000335325830 136051911 /nfs/dbraw/zinc/05/19/11/136051911.db2.gz APHJEJPINADMDK-NXEZZACHSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1cc([C@@H](C#N)CO)ncc1Br ZINC000164012749 397790530 /nfs/dbraw/zinc/79/05/30/397790530.db2.gz OFXOEVRQWXQKOL-ZETCQYMHSA-N 0 0 241.088 1.752 10 30 BDEERN CC(=O)/C(=C\N(C)C)c1ccn2ccnc2c1 ZINC000196114677 397908242 /nfs/dbraw/zinc/90/82/42/397908242.db2.gz BTKPVBLUBYIKCZ-FMIVXFBMSA-N 0 0 229.283 1.826 10 30 BDEERN C#C[C@@H](C)Oc1ncnc(F)c1Br ZINC000575597880 398015536 /nfs/dbraw/zinc/01/55/36/398015536.db2.gz GHYGMOVTAHYHBC-RXMQYKEDSA-N 0 0 245.051 1.779 10 30 BDEERN CN1CCc2cc(CNC(=O)CC#N)ccc21 ZINC000169807514 398031486 /nfs/dbraw/zinc/03/14/86/398031486.db2.gz LALPGNYOLQLMES-UHFFFAOYSA-N 0 0 229.283 1.209 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1Oc2ccccc2[C@H]1C ZINC000117778060 398034918 /nfs/dbraw/zinc/03/49/18/398034918.db2.gz ZMEBWMDYPDCLGZ-GIPNMCIBSA-N 0 0 244.294 1.969 10 30 BDEERN COc1cccc([C@@H](C[N+](=O)[O-])[C@H](C)C=O)c1 ZINC000584653865 398081632 /nfs/dbraw/zinc/08/16/32/398081632.db2.gz IQMDKEPGIINHLK-SKDRFNHKSA-N 0 0 237.255 1.891 10 30 BDEERN C#CCCOc1ccc(CO)cc1OCC ZINC000020031341 166149881 /nfs/dbraw/zinc/14/98/81/166149881.db2.gz FXMTYMGZZJXGIL-UHFFFAOYSA-N 0 0 220.268 1.980 10 30 BDEERN C#CCNC(=O)COc1ccc(C)cc1C(C)=O ZINC000035205767 166173898 /nfs/dbraw/zinc/17/38/98/166173898.db2.gz BSRLCNVPMKCYSP-UHFFFAOYSA-N 0 0 245.278 1.326 10 30 BDEERN C#CCNC(=O)COc1ccccc1[C@@H](O)CC ZINC000035626045 166174481 /nfs/dbraw/zinc/17/44/81/166174481.db2.gz KMTDZFKNFBTWEW-LBPRGKRZSA-N 0 0 247.294 1.258 10 30 BDEERN C#CC[NH2+]C1(C(=O)[O-])C2CC3CC(C2)CC1C3 ZINC000055026768 166187424 /nfs/dbraw/zinc/18/74/24/166187424.db2.gz NNWKFANNVKWASE-UHFFFAOYSA-N 0 0 233.311 1.489 10 30 BDEERN C#CCNCC(=O)Nc1cc(Cl)ccc1C#N ZINC000095081741 166187701 /nfs/dbraw/zinc/18/77/01/166187701.db2.gz NJAPOUQQYDRKSW-UHFFFAOYSA-N 0 0 247.685 1.373 10 30 BDEERN C#CCN[C@@](C(=O)OC)(c1ccccc1)C(C)C ZINC000051963982 166190768 /nfs/dbraw/zinc/19/07/68/166190768.db2.gz AXUFGVFWIDSTAW-OAHLLOKOSA-N 0 0 245.322 1.934 10 30 BDEERN C#CC[NH2+][C@](C)(CCc1ccccc1)C(=O)[O-] ZINC000041731077 166192509 /nfs/dbraw/zinc/19/25/09/166192509.db2.gz ZJNOHSWNQPGOOL-CQSZACIVSA-N 0 0 231.295 1.685 10 30 BDEERN C#CCn1cnc(-c2ccc(OC)cc2)c1N ZINC000103500235 166207987 /nfs/dbraw/zinc/20/79/87/166207987.db2.gz SMMBESDRVRFDOT-UHFFFAOYSA-N 0 0 227.267 1.774 10 30 BDEERN C(#Cc1ncnc2[nH]cnc21)c1ccccc1 ZINC000013836878 166225968 /nfs/dbraw/zinc/22/59/68/166225968.db2.gz NKUNFDKMCBTYIH-UHFFFAOYSA-N 0 0 220.235 1.753 10 30 BDEERN C=CCN(C)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000153699416 166317039 /nfs/dbraw/zinc/31/70/39/166317039.db2.gz KFMZRZVHWXTCGY-UWVGGRQHSA-N 0 0 212.293 1.381 10 30 BDEERN C=CCN(C)C(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000152919283 166318114 /nfs/dbraw/zinc/31/81/14/166318114.db2.gz SZVRAEQWYQMAME-SECBINFHSA-N 0 0 236.271 1.042 10 30 BDEERN C=CCN(CC=C)C(=O)CNCc1ccco1 ZINC000045919702 166328368 /nfs/dbraw/zinc/32/83/68/166328368.db2.gz OZCPFFUFSUJJNU-UHFFFAOYSA-N 0 0 234.299 1.570 10 30 BDEERN C=CCNC(=O)COc1ccc(C)cc1C(C)=O ZINC000035100179 166372462 /nfs/dbraw/zinc/37/24/62/166372462.db2.gz KXQLGOQMGXGNFY-UHFFFAOYSA-N 0 0 247.294 1.879 10 30 BDEERN C=CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(C)o1 ZINC000037978107 166382243 /nfs/dbraw/zinc/38/22/43/166382243.db2.gz DYKQEQHYGMXPJR-GHMZBOCLSA-N 0 0 236.315 1.929 10 30 BDEERN C=CCNC(=O)c1cc([N+](=O)[O-])c(C)o1 ZINC000026566346 166392546 /nfs/dbraw/zinc/39/25/46/166392546.db2.gz GWKQFBRTEQQSSW-UHFFFAOYSA-N 0 0 210.189 1.412 10 30 BDEERN C=CCNC(=O)c1ccc(Cl)c(N)c1 ZINC000019503866 166394071 /nfs/dbraw/zinc/39/40/71/166394071.db2.gz GXVOEKUPBZBNAR-UHFFFAOYSA-N 0 0 210.664 1.838 10 30 BDEERN C=CCSc1nnc(-c2cccnc2)n1N ZINC000002614823 166428792 /nfs/dbraw/zinc/42/87/92/166428792.db2.gz WBGJHUDZJNJYML-UHFFFAOYSA-N 0 0 233.300 1.332 10 30 BDEERN CC(C)COC(=O)N(CC/C(N)=N/O)C1CC1 ZINC000042547657 167020480 /nfs/dbraw/zinc/02/04/80/167020480.db2.gz IJYHTMOAJCERLQ-UHFFFAOYSA-N 0 0 243.307 1.380 10 30 BDEERN CC(C)NC(=O)c1cc(F)ccc1C#CCO ZINC000037568514 167086730 /nfs/dbraw/zinc/08/67/30/167086730.db2.gz QBCUPYCZRWWTRD-UHFFFAOYSA-N 0 0 235.258 1.308 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCS[C@H](C(C)C)C1 ZINC000652438971 411243193 /nfs/dbraw/zinc/24/31/93/411243193.db2.gz PGQUUHBWLIBFJF-UWVGGRQHSA-N 0 0 229.345 1.699 10 30 BDEERN CC1=C(C)C(=O)N([C@@H](C#N)c2ccccc2)C1=O ZINC000071152069 168080044 /nfs/dbraw/zinc/08/00/44/168080044.db2.gz HXTQVVSKNJCLOY-LBPRGKRZSA-N 0 0 240.262 1.956 10 30 BDEERN CC1=CC(=O)CC(C)(C)[C@]1(O)CC[C@H](C)O ZINC000013331158 168090843 /nfs/dbraw/zinc/09/08/43/168090843.db2.gz CWOFGGNDZOPNFG-GWCFXTLKSA-N 0 0 226.316 1.824 10 30 BDEERN CC1=CC(=O)N([C@@H](C#N)C2CCCCC2)C1=O ZINC000040222287 168091871 /nfs/dbraw/zinc/09/18/71/168091871.db2.gz IFMKIVBYZGMUFJ-NSHDSACASA-N 0 0 232.283 1.774 10 30 BDEERN CC1=CC(=O)N([C@H](C#N)c2ccccc2)C1=O ZINC000040222223 168092511 /nfs/dbraw/zinc/09/25/11/168092511.db2.gz BZCKOCLMRPWVKO-LLVKDONJSA-N 0 0 226.235 1.566 10 30 BDEERN CCC(=O)NCc1cc(C#CCCO)ccc1F ZINC000049589589 168232891 /nfs/dbraw/zinc/23/28/91/168232891.db2.gz OLSFSCUDKYODER-UHFFFAOYSA-N 0 0 249.285 1.586 10 30 BDEERN CCN(C[C@H](C)C#N)c1ccnc(C(N)=O)c1 ZINC000042449871 169889166 /nfs/dbraw/zinc/88/91/66/169889166.db2.gz AJJAFTQXOVDJNF-SECBINFHSA-N 0 0 232.287 1.166 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H]1CCCC[C@H]1CO ZINC000300722346 411491907 /nfs/dbraw/zinc/49/19/07/411491907.db2.gz DRSRHHJZPMDYNI-VWYCJHECSA-N 0 0 224.304 1.203 10 30 BDEERN CCNC(=O)[C@@H](C)N[C@@H](CC#N)c1ccccc1 ZINC000055018013 170088504 /nfs/dbraw/zinc/08/85/04/170088504.db2.gz NFXBNKJNNWEXMF-YPMHNXCESA-N 0 0 245.326 1.756 10 30 BDEERN CCN[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175688 170155773 /nfs/dbraw/zinc/15/57/73/170155773.db2.gz DMYVWGJKMTZXNS-SECBINFHSA-N 0 0 204.229 1.589 10 30 BDEERN CCNc1nc(NC(C)(C)C#N)nc(OC)n1 ZINC000005650470 170176822 /nfs/dbraw/zinc/17/68/22/170176822.db2.gz SHANRXMTBMPTMY-UHFFFAOYSA-N 0 0 236.279 1.026 10 30 BDEERN CCOC(=O)C1CCN([C@@H](C#N)CC)CC1 ZINC000043556195 170192962 /nfs/dbraw/zinc/19/29/62/170192962.db2.gz LYGMPWYQZFCUGU-LLVKDONJSA-N 0 0 224.304 1.564 10 30 BDEERN CCOC(=O)CN(c1cc(C#N)ccn1)C(C)C ZINC000042707608 170218281 /nfs/dbraw/zinc/21/82/81/170218281.db2.gz UFVLAXVMSJHXHY-UHFFFAOYSA-N 0 0 247.298 1.731 10 30 BDEERN CCOC(=O)C(C#N)CC(=O)c1ccccc1 ZINC000020198515 170244433 /nfs/dbraw/zinc/24/44/33/170244433.db2.gz RUJHSLCAIKFIGF-LLVKDONJSA-N 0 0 231.251 1.962 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1cccc([N+](=O)[O-])c1 ZINC000074468375 170244655 /nfs/dbraw/zinc/24/46/55/170244655.db2.gz FCWZULBTRPVZAV-SNVBAGLBSA-N 0 0 248.238 1.840 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1ccccc1OC ZINC000002568727 170245035 /nfs/dbraw/zinc/24/50/35/170245035.db2.gz QPSFODVKLJULPR-JTQLQIEISA-N 0 0 219.240 1.865 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000075619469 170245188 /nfs/dbraw/zinc/24/51/88/170245188.db2.gz AECFODDUWFRCBG-ZETCQYMHSA-N 0 0 210.258 1.622 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1cnc2ccccc2n1 ZINC000032233439 170245338 /nfs/dbraw/zinc/24/53/38/170245338.db2.gz KKQBQZXMEPUMLX-VIFPVBQESA-N 0 0 241.250 1.800 10 30 BDEERN CCOC(=O)c1ccc(N(C)[C@H](C)CC#N)nc1 ZINC000063096142 170296275 /nfs/dbraw/zinc/29/62/75/170296275.db2.gz DDRFGHPZTWSEEV-SNVBAGLBSA-N 0 0 247.298 1.997 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N1CC[C@H](CCO)C1 ZINC000123304057 171162542 /nfs/dbraw/zinc/16/25/42/171162542.db2.gz ABALKPUDGRCURK-PWSUYJOCSA-N 0 0 224.304 1.157 10 30 BDEERN CC[C@H](C#N)[S@@](=O)c1c(F)cc(N)cc1F ZINC000043554202 171220265 /nfs/dbraw/zinc/22/02/65/171220265.db2.gz MGALETSYUZFYJZ-QZTNRIJFSA-N 0 0 244.266 1.957 10 30 BDEERN CC[C@H](C#N)Sc1n[nH]c(=O)n1C(C)C ZINC000061595507 171220705 /nfs/dbraw/zinc/22/07/05/171220705.db2.gz BAIQEFWFBWIKTP-SSDOTTSWSA-N 0 0 226.305 1.547 10 30 BDEERN CC[C@H](C)N[C@]1(C#N)CCN(C2CC2)C1 ZINC000061991121 171348987 /nfs/dbraw/zinc/34/89/87/171348987.db2.gz JJQORFNYGHFAMM-JQWIXIFHSA-N 0 0 207.321 1.505 10 30 BDEERN CCc1cccc(NCC(=O)NCCC#N)c1 ZINC000020054752 171861857 /nfs/dbraw/zinc/86/18/57/171861857.db2.gz QLSZTPOZBZLRQM-UHFFFAOYSA-N 0 0 231.299 1.691 10 30 BDEERN CCn1c(S[C@H]2CCC[C@@H]2C#N)n[nH]c1=O ZINC000061595363 172147485 /nfs/dbraw/zinc/14/74/85/172147485.db2.gz ARSJGYMZFUXCOZ-SFYZADRCSA-N 0 0 238.316 1.376 10 30 BDEERN CCn1ccnc(N(C)[C@@H](C)CC#N)c1=O ZINC000063096072 172210570 /nfs/dbraw/zinc/21/05/70/172210570.db2.gz KLSUVSYETVCFFP-VIFPVBQESA-N 0 0 220.276 1.002 10 30 BDEERN CCn1cnc2cc(/C(N)=N/O)ccc21 ZINC000020159671 172231499 /nfs/dbraw/zinc/23/14/99/172231499.db2.gz BYDGAMPTBWFWTM-UHFFFAOYSA-N 0 0 204.233 1.151 10 30 BDEERN CN(C)C(=O)CCCNc1ccccc1C#N ZINC000042304586 172356585 /nfs/dbraw/zinc/35/65/85/172356585.db2.gz KCYBHISMGIPFCZ-UHFFFAOYSA-N 0 0 231.299 1.839 10 30 BDEERN CN(C)C(=O)CCN[C@@H](CC#N)c1ccccc1 ZINC000055018686 172360382 /nfs/dbraw/zinc/36/03/82/172360382.db2.gz NPZYILNCJUBWKG-ZDUSSCGKSA-N 0 0 245.326 1.709 10 30 BDEERN CN(C)C(=O)CN[C@@H](CC#N)c1ccccc1 ZINC000055016380 172370038 /nfs/dbraw/zinc/37/00/38/172370038.db2.gz VWJSDFXKOPVRGM-LBPRGKRZSA-N 0 0 231.299 1.319 10 30 BDEERN CN(C)C(=O)[C@H]1CCCN1c1cccc(C#N)n1 ZINC000267223219 172386250 /nfs/dbraw/zinc/38/62/50/172386250.db2.gz OERYKNLQGZRDMS-LLVKDONJSA-N 0 0 244.298 1.010 10 30 BDEERN CN(C)c1c(C#N)nccc1OC1CC1 ZINC000095736597 172543448 /nfs/dbraw/zinc/54/34/48/172543448.db2.gz NUWGRHRKLPCLJQ-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN CN(CC/C(N)=N/O)c1nc2ccccc2o1 ZINC000038074661 172639113 /nfs/dbraw/zinc/63/91/13/172639113.db2.gz ZYOBNBJIKCUZSB-UHFFFAOYSA-N 0 0 234.259 1.401 10 30 BDEERN CN(Cc1nnsc1N)c1cccc(C#N)c1 ZINC000061957750 172939193 /nfs/dbraw/zinc/93/91/93/172939193.db2.gz NWGAIGNZTIVRRO-UHFFFAOYSA-N 0 0 245.311 1.628 10 30 BDEERN CN1CCN([C@@H](C#N)Cc2ccccc2)CC1 ZINC000071534256 173093154 /nfs/dbraw/zinc/09/31/54/173093154.db2.gz SMLFGIWNAMFTIB-CQSZACIVSA-N 0 0 229.327 1.369 10 30 BDEERN CNC(=O)COc1cc(C)ccc1/C(C)=N/O ZINC000104337693 173279190 /nfs/dbraw/zinc/27/91/90/173279190.db2.gz SDRHZVTXTFTPQR-NTEUORMPSA-N 0 0 236.271 1.318 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1[C@@H]1CCC[C@@H]1C#N ZINC000042422146 173297576 /nfs/dbraw/zinc/29/75/76/173297576.db2.gz BERIECQUSCDYMU-UTUOFQBUSA-N 0 0 235.331 1.279 10 30 BDEERN CNC(=O)c1cc(C#N)ccc1OC1CC1 ZINC000095724054 173309667 /nfs/dbraw/zinc/30/96/67/173309667.db2.gz HEIAIXXULVWMHX-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CN[C@@H](C#N)c1ccc(C(=O)OC)cc1 ZINC000037380630 173410497 /nfs/dbraw/zinc/41/04/97/173410497.db2.gz QEQDXBAUKUPOPL-JTQLQIEISA-N 0 0 204.229 1.257 10 30 BDEERN COC(=O)CCSCc1cccnc1C#N ZINC000061665053 173565321 /nfs/dbraw/zinc/56/53/21/173565321.db2.gz UTXMVBSZQRWHNP-UHFFFAOYSA-N 0 0 236.296 1.750 10 30 BDEERN COC(=O)c1cc2occc2c(OC[C@H]2CO2)c1 ZINC000073739394 173862153 /nfs/dbraw/zinc/86/21/53/173862153.db2.gz MDJZHZKHRRIAKN-SECBINFHSA-N 0 0 248.234 1.997 10 30 BDEERN COC1=CC(=O)c2c(cc(C)n2C)C1=O ZINC000026278320 174012410 /nfs/dbraw/zinc/01/24/10/174012410.db2.gz XBTCKQLHTBOIOD-UHFFFAOYSA-N 0 0 205.213 1.243 10 30 BDEERN COC1=CC(=O)c2ccc(C)cc2C1=O ZINC000026844116 174014066 /nfs/dbraw/zinc/01/40/66/174014066.db2.gz BEAVRSYUHUFSJY-UHFFFAOYSA-N 0 0 202.209 1.904 10 30 BDEERN COC1=CC(=O)c2ccccc2[C@]12CO2 ZINC000084690406 174014587 /nfs/dbraw/zinc/01/45/87/174014587.db2.gz OITRPUBKDSCOGW-GFCCVEGCSA-N 0 0 202.209 1.639 10 30 BDEERN COCC/N=C/c1cc(OC)ccc1OC ZINC000095932856 174083932 /nfs/dbraw/zinc/08/39/32/174083932.db2.gz JSKUGTZRENUNLV-UKTHLTGXSA-N 0 0 223.272 1.769 10 30 BDEERN COCC1=CS(=O)(=O)c2ccccc2C1=O ZINC000027995196 174115944 /nfs/dbraw/zinc/11/59/44/174115944.db2.gz MMDDCUVAJJDNJL-UHFFFAOYSA-N 0 0 238.264 1.187 10 30 BDEERN COCCCOCc1ccc(C#CCCO)cc1 ZINC000049619752 174255010 /nfs/dbraw/zinc/25/50/10/174255010.db2.gz WKEWEMNAFXUMER-UHFFFAOYSA-N 0 0 248.322 1.974 10 30 BDEERN COCCN(CCC#N)c1cccc(OC)n1 ZINC000104123607 174289272 /nfs/dbraw/zinc/28/92/72/174289272.db2.gz YOJOXVIWVPBRSB-UHFFFAOYSA-N 0 0 235.287 1.457 10 30 BDEERN COCCNC(=O)CNc1cc(C#N)ccc1C ZINC000050430165 174321054 /nfs/dbraw/zinc/32/10/54/174321054.db2.gz IMNITLJVUMTMEJ-UHFFFAOYSA-N 0 0 247.298 1.041 10 30 BDEERN COCCOc1ccccc1/C(C)=N/O ZINC000019504641 174369686 /nfs/dbraw/zinc/36/96/86/174369686.db2.gz FHBITGWGKDDNCG-FMIVXFBMSA-N 0 0 209.245 1.910 10 30 BDEERN COC[C@H](C)N(C)C(=O)C1(C#N)CCCCC1 ZINC000044385996 174534470 /nfs/dbraw/zinc/53/44/70/174534470.db2.gz KGXBWIYCBUVNAI-NSHDSACASA-N 0 0 238.331 1.954 10 30 BDEERN COc1cc(OC)cc(OC[C@H](N)CC#N)c1 ZINC000057527043 175010186 /nfs/dbraw/zinc/01/01/86/175010186.db2.gz DPOJJFDGYVYQLR-SECBINFHSA-N 0 0 236.271 1.324 10 30 BDEERN COc1ccc(N)c(C(=O)N(C)CCC#N)c1 ZINC000037846835 175137058 /nfs/dbraw/zinc/13/70/58/175137058.db2.gz WOYKAEVXWWYBNO-UHFFFAOYSA-N 0 0 233.271 1.263 10 30 BDEERN COc1ccc2c(c1)c(=O)c(C#N)cn2C ZINC000072236973 175218264 /nfs/dbraw/zinc/21/82/64/175218264.db2.gz YAAPVFYULVXPRK-UHFFFAOYSA-N 0 0 214.224 1.419 10 30 BDEERN COc1cccc(COCC/C(N)=N/O)c1 ZINC000019440958 175269713 /nfs/dbraw/zinc/26/97/13/175269713.db2.gz UJEVBMZMQMENKS-UHFFFAOYSA-N 0 0 224.260 1.348 10 30 BDEERN COc1cccc(Cc2nc(CC#N)no2)c1 ZINC000073641342 175272452 /nfs/dbraw/zinc/27/24/52/175272452.db2.gz DCZXXXOLMAZDJJ-UHFFFAOYSA-N 0 0 229.239 1.735 10 30 BDEERN COc1cccc(OC)c1OC[C@H](N)CC#N ZINC000057527026 175282862 /nfs/dbraw/zinc/28/28/62/175282862.db2.gz FAEGXCSALCOELW-SECBINFHSA-N 0 0 236.271 1.324 10 30 BDEERN COc1ccccc1C(=O)N1CCC[C@@H]1C#N ZINC000057518452 175317036 /nfs/dbraw/zinc/31/70/36/175317036.db2.gz SNLJFNTVXPRZEC-SNVBAGLBSA-N 0 0 230.267 1.823 10 30 BDEERN COc1ccccc1OCC[C@H](N)C#N ZINC000019666552 175341710 /nfs/dbraw/zinc/34/17/10/175341710.db2.gz YZLRXWGOTDVNMW-VIFPVBQESA-N 0 0 206.245 1.315 10 30 BDEERN C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCCC1 ZINC000020297996 176005128 /nfs/dbraw/zinc/00/51/28/176005128.db2.gz KXQIMRXKLBSGLA-LLVKDONJSA-N 0 0 244.294 1.948 10 30 BDEERN C[C@@H](c1c(C#N)cnn1C)C(F)(F)F ZINC000075840179 176011887 /nfs/dbraw/zinc/01/18/87/176011887.db2.gz WOAYRZSJUZHFGY-YFKPBYRVSA-N 0 0 203.167 1.958 10 30 BDEERN C[C@@H](c1ccc(C#CCO)cc1)N1CCCC1=O ZINC000049590990 176012944 /nfs/dbraw/zinc/01/29/44/176012944.db2.gz YNFXQXVRWDHDIE-LBPRGKRZSA-N 0 0 243.306 1.714 10 30 BDEERN C[C@@H]1CC(=O)N(Cc2cccc(C#N)c2)C1 ZINC000062816705 176048259 /nfs/dbraw/zinc/04/82/59/176048259.db2.gz XMHPPQRRJVDMNV-SNVBAGLBSA-N 0 0 214.268 1.927 10 30 BDEERN C[C@@H]1CC(=O)N(c2cccc(OCC#N)c2)C1=O ZINC000038051899 176048862 /nfs/dbraw/zinc/04/88/62/176048862.db2.gz IWOAWVGEXMWLCT-SECBINFHSA-N 0 0 244.250 1.488 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(C#N)cc1 ZINC000076357463 176345755 /nfs/dbraw/zinc/34/57/55/176345755.db2.gz ZVVKKLWOUYBXIJ-GHMZBOCLSA-N 0 0 244.294 1.808 10 30 BDEERN C[C@H](C#N)N1CCN(Cc2ccco2)CC1 ZINC000049817314 176554519 /nfs/dbraw/zinc/55/45/19/176554519.db2.gz JOOQNTBVLLZFKM-LLVKDONJSA-N 0 0 219.288 1.309 10 30 BDEERN C[C@H](c1ccc(N)cc1)n1cnc(C#N)n1 ZINC000061841750 177035454 /nfs/dbraw/zinc/03/54/54/177035454.db2.gz NDNJADMQGNGWNM-MRVPVSSYSA-N 0 0 213.244 1.341 10 30 BDEERN C[C@H]1CC(=O)NCCN1c1cccc(F)c1C#N ZINC000071889417 177063215 /nfs/dbraw/zinc/06/32/15/177063215.db2.gz JKCPMKJECKVTKT-VIFPVBQESA-N 0 0 247.273 1.412 10 30 BDEERN C[C@H]1CCN(c2ncc(N)cc2C#N)C1 ZINC000040717799 177172227 /nfs/dbraw/zinc/17/22/27/177172227.db2.gz VWTSJTPNJGQSJD-QMMMGPOBSA-N 0 0 202.261 1.382 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)NCc1cccc(/C(N)=N/O)c1 ZINC000050223994 177340967 /nfs/dbraw/zinc/34/09/67/177340967.db2.gz ANIOVCRSGNIBKU-KWQFWETISA-N 0 0 247.298 1.053 10 30 BDEERN C[C@H]1C[C@H]1C(=O)N1CCN(C(C)(C)C#N)CC1 ZINC000070139299 177376224 /nfs/dbraw/zinc/37/62/24/177376224.db2.gz QJXODCUOQDQJHB-WDEREUQCSA-N 0 0 235.331 1.089 10 30 BDEERN C[C@H]1Cc2ccccc2N1CC[C@H](N)C#N ZINC000062367815 177390195 /nfs/dbraw/zinc/39/01/95/177390195.db2.gz QVERGNFZFHFSOS-JQWIXIFHSA-N 0 0 215.300 1.679 10 30 BDEERN C[C@H]1Cc2ccccc2N1C[C@](C)(N)C#N ZINC000045174713 177390516 /nfs/dbraw/zinc/39/05/16/177390516.db2.gz KTCVNHKMQFHWJU-GXFFZTMASA-N 0 0 215.300 1.679 10 30 BDEERN Cc1cc(N2C[C@H](C)C[C@@H](O)C2)cc(C#N)n1 ZINC000401942571 226363516 /nfs/dbraw/zinc/36/35/16/226363516.db2.gz HUAFBNILKMDANM-NOZJJQNGSA-N 0 0 231.299 1.469 10 30 BDEERN C[C@H]([NH2+]C[C@@H](C#N)CCC#N)[C@@H]1CCCO1 ZINC000248569260 323025727 /nfs/dbraw/zinc/02/57/27/323025727.db2.gz FSBRDYDSSFTYSC-TUAOUCFPSA-N 0 0 221.304 1.587 10 30 BDEERN COc1nccc(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000395115145 323187503 /nfs/dbraw/zinc/18/75/03/323187503.db2.gz FXRIBKHHRFQJQY-ONGXEEELSA-N 0 0 232.287 1.267 10 30 BDEERN COc1nccc(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000395115142 323187610 /nfs/dbraw/zinc/18/76/10/323187610.db2.gz FXRIBKHHRFQJQY-MWLCHTKSSA-N 0 0 232.287 1.267 10 30 BDEERN C=CCCS(=O)(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000121359676 324011936 /nfs/dbraw/zinc/01/19/36/324011936.db2.gz HFFFPSRDOGHPHZ-QWRGUYRKSA-N 0 0 247.360 1.033 10 30 BDEERN Cc1cc(=O)c(C(=O)N[C@@H]2CCC[C@@H]2C#N)c[nH]1 ZINC000225291029 324197095 /nfs/dbraw/zinc/19/70/95/324197095.db2.gz ZHVKZTJSEVEIFG-MWLCHTKSSA-N 0 0 245.282 1.105 10 30 BDEERN CC1CC(C#N)(C(=O)N2CC[C@@H](CCO)C2)C1 ZINC000127080939 324744630 /nfs/dbraw/zinc/74/46/30/324744630.db2.gz AGGIYSWCRNEJNV-AKJDGMEZSA-N 0 0 236.315 1.157 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000130359325 325044927 /nfs/dbraw/zinc/04/49/27/325044927.db2.gz WDSPFNGBNGBSLD-IVZWLZJFSA-N 0 0 210.277 1.362 10 30 BDEERN Cc1cc(C#N)nc(N2C[C@H]3CCC[C@@H]32)n1 ZINC000553083405 325676628 /nfs/dbraw/zinc/67/66/28/325676628.db2.gz GERUQVZOFCRFCV-KOLCDFICSA-N 0 0 214.272 1.645 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@H]1[C@@H](C)[C@H](C)O[C@H]1C ZINC000252683565 325689972 /nfs/dbraw/zinc/68/99/72/325689972.db2.gz OMIJBKIMMVRRHE-HTFCKZLJSA-N 0 0 238.331 1.710 10 30 BDEERN C[C@@H](CC(=O)N1CC(O)(CC#N)C1)C(C)(C)C ZINC000408157128 490131542 /nfs/dbraw/zinc/13/15/42/490131542.db2.gz ADSSVJREUQMWGM-JTQLQIEISA-N 0 0 238.331 1.546 10 30 BDEERN C#CC[C@H](O)[C@H](C)NC(=O)OC(C)(C)C ZINC000222833767 490247278 /nfs/dbraw/zinc/24/72/78/490247278.db2.gz MAQACSNYXMTWKM-IUCAKERBSA-N 0 0 213.277 1.284 10 30 BDEERN CCN(c1noc([C@@H](N)CS)n1)C(C)C ZINC000757126082 582500768 /nfs/dbraw/zinc/50/07/68/582500768.db2.gz VDUNVHQQOVEGCJ-ZETCQYMHSA-N 0 0 230.337 1.234 10 30 BDEERN CCCC[C@@H](CC)C(=O)ON1C(=O)CCC1=O ZINC000103641461 521023132 /nfs/dbraw/zinc/02/31/32/521023132.db2.gz GGWNZGDEVCURMJ-SECBINFHSA-N 0 0 241.287 1.810 10 30 BDEERN C=CCCCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000287081315 534671309 /nfs/dbraw/zinc/67/13/09/534671309.db2.gz OGBBCKXPSOCMFK-NSHDSACASA-N 0 0 238.331 1.375 10 30 BDEERN C[C@@H](NC(=O)OC(C)(C)C)[C@]1(C)CO1 ZINC000072207790 525255074 /nfs/dbraw/zinc/25/50/74/525255074.db2.gz CAOPVAKDLCTTOX-XCBNKYQSSA-N 0 0 201.266 1.689 10 30 BDEERN C=CCOCC(=O)N1CCCc2c(N)cccc21 ZINC000261902703 534868667 /nfs/dbraw/zinc/86/86/67/534868667.db2.gz WIGUHKLYJRYJQS-UHFFFAOYSA-N 0 0 246.310 1.751 10 30 BDEERN Cc1c2c(ccc1[C@H](C)C=O)C(=O)OC2 ZINC000113484886 525935539 /nfs/dbraw/zinc/93/55/39/525935539.db2.gz AHDVGTFQMRQEST-SSDOTTSWSA-N 0 0 204.225 1.968 10 30 BDEERN CC(=O)N[C@](C)(C#N)Cc1ccc(O)cc1 ZINC000263584047 526908553 /nfs/dbraw/zinc/90/85/53/526908553.db2.gz IUDXXXXLDAZPQK-LBPRGKRZSA-N 0 0 218.256 1.353 10 30 BDEERN C=CC(C)(C)CNC(=O)[C@@]1(OC)CCOC1 ZINC000401883755 526953282 /nfs/dbraw/zinc/95/32/82/526953282.db2.gz CWJMZSYBCBJXGF-GFCCVEGCSA-N 0 0 227.304 1.120 10 30 BDEERN O=CCc1cc(Cl)cc2c1C(=O)OC2 ZINC000145693049 527140520 /nfs/dbraw/zinc/14/05/20/527140520.db2.gz JQTARRFFGCHTSK-UHFFFAOYSA-N 0 0 210.616 1.752 10 30 BDEERN O=S1(=O)C[C@@H](Oc2ccccc2)[C@H](S)C1 ZINC000334163263 527314340 /nfs/dbraw/zinc/31/43/40/527314340.db2.gz YFYFTRFFLLHQLO-NXEZZACHSA-N 0 0 244.337 1.161 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000300397774 527373267 /nfs/dbraw/zinc/37/32/67/527373267.db2.gz CJGIOFUWACNYRV-HBNTYKKESA-N 0 0 209.289 1.472 10 30 BDEERN CC[C@](C)(CCO)Nc1cncc(C#N)n1 ZINC000401488346 529359001 /nfs/dbraw/zinc/35/90/01/529359001.db2.gz WJMTUBGGCZULLB-LLVKDONJSA-N 0 0 220.276 1.311 10 30 BDEERN CC(C)[C@@](C)(C#N)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000251260237 535305500 /nfs/dbraw/zinc/30/55/00/535305500.db2.gz YPNYVWSSWANTBK-DMDPSCGWSA-N 0 0 238.331 1.856 10 30 BDEERN CCCc1noc(C2(C#N)CCOCC2)n1 ZINC000264537504 535554557 /nfs/dbraw/zinc/55/45/57/535554557.db2.gz OOSSICKFJSVUSW-UHFFFAOYSA-N 0 0 221.260 1.594 10 30 BDEERN CN[C@H](C#N)CN1C[C@@H](C)Cc2ccccc21 ZINC000103979587 536378197 /nfs/dbraw/zinc/37/81/97/536378197.db2.gz ONETVPZHGYMEFG-WCQYABFASA-N 0 0 229.327 1.797 10 30 BDEERN COc1ccccc1N1CCN([C@@H](C)C#N)CC1 ZINC000047864545 537069511 /nfs/dbraw/zinc/06/95/11/537069511.db2.gz PVEBQVQXJHLGKK-LBPRGKRZSA-N 0 0 245.326 1.729 10 30 BDEERN COc1cc(CCC=O)cc(O)c1OC ZINC000085648360 560066985 /nfs/dbraw/zinc/06/69/85/560066985.db2.gz KSRBXHHUYVGCEK-UHFFFAOYSA-N 0 0 210.229 1.541 10 30 biogenic,in-vitro BDEERN COC(=O)[C@]1(Cl)O[C@]1(C)CC1CC1 ZINC000234596458 582461116 /nfs/dbraw/zinc/46/11/16/582461116.db2.gz CKFOVPLRZPAZRT-BDAKNGLRSA-N 0 0 204.653 1.684 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]12CC(C)(C)OC2(C)C ZINC000234594106 582461228 /nfs/dbraw/zinc/46/12/28/582461228.db2.gz CKIBOALEMGBVLY-MNOVXSKESA-N 0 0 248.706 1.841 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]12CC(C)(C)OC2(C)C ZINC000234599548 582461530 /nfs/dbraw/zinc/46/15/30/582461530.db2.gz CKIBOALEMGBVLY-QWRGUYRKSA-N 0 0 248.706 1.841 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H](CCCC)NC1=S ZINC000757133336 582509706 /nfs/dbraw/zinc/50/97/06/582509706.db2.gz HWROZTNRPYQHNA-DTWKUNHWSA-N 0 0 226.345 1.836 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H](CCSC)NC1=S ZINC000757134262 582511218 /nfs/dbraw/zinc/51/12/18/582511218.db2.gz NKEXGAONCNUSMZ-SFYZADRCSA-N 0 0 244.385 1.399 10 30 BDEERN CN1CCN(c2ccc(C#N)c(Cl)n2)CC1 ZINC000206438409 583929515 /nfs/dbraw/zinc/92/95/15/583929515.db2.gz BDDXWSZICAOGSS-UHFFFAOYSA-N 0 0 236.706 1.358 10 30 BDEERN COc1cc(CS)cc2c1OCCO2 ZINC000757159579 586430601 /nfs/dbraw/zinc/43/06/01/586430601.db2.gz QFDWMPDRJJBTCY-UHFFFAOYSA-N 0 0 212.270 1.896 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cccc(O)c1O ZINC000126133189 590236166 /nfs/dbraw/zinc/23/61/66/590236166.db2.gz LBRLXTZCPHRJLH-WCBMZHEXSA-N 0 0 246.266 1.520 10 30 BDEERN C[C@@H](O)c1ccn(Cc2ccccc2C#N)n1 ZINC000133790969 591856663 /nfs/dbraw/zinc/85/66/63/591856663.db2.gz BJJGCTGALHVKGZ-SNVBAGLBSA-N 0 0 227.267 1.856 10 30 BDEERN C[C@H](O)c1ccn(Cc2ccccc2C#N)n1 ZINC000133790792 591857422 /nfs/dbraw/zinc/85/74/22/591857422.db2.gz BJJGCTGALHVKGZ-JTQLQIEISA-N 0 0 227.267 1.856 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@H](C)C#N ZINC000300606261 592516572 /nfs/dbraw/zinc/51/65/72/592516572.db2.gz CRQZSGJIBRFBMY-VWYCJHECSA-N 0 0 224.304 1.420 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)N1CCCO1 ZINC000332903349 634425570 /nfs/dbraw/zinc/42/55/70/634425570.db2.gz QMEDVAYLRGSNBH-BDAKNGLRSA-N 0 0 209.249 1.026 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)CC#N ZINC000233929036 635545576 /nfs/dbraw/zinc/54/55/76/635545576.db2.gz OZROGECGZOQSKZ-DCAQKATOSA-N 0 0 224.304 1.562 10 30 BDEERN N#CCNS(=O)(=O)/C=C\c1ccccc1 ZINC000255380142 631429950 /nfs/dbraw/zinc/42/99/50/631429950.db2.gz IHYPODMQNYDOGG-TWGQIWQCSA-N 0 0 222.269 1.100 10 30 BDEERN C#CCSCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000155981457 632119090 /nfs/dbraw/zinc/11/90/90/632119090.db2.gz ZCFUQFABDCFUDM-VHSXEESVSA-N 0 0 227.329 1.037 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cccnc1F ZINC000236190531 632894122 /nfs/dbraw/zinc/89/41/22/632894122.db2.gz VIWWPZFVIWJQHU-PSASIEDQSA-N 0 0 233.246 1.643 10 30 BDEERN C#CC(C)(C)Nc1cncc(C(=O)OC)n1 ZINC000085693572 636880068 /nfs/dbraw/zinc/88/00/68/636880068.db2.gz FTYGRMIVRGIYQE-UHFFFAOYSA-N 0 0 219.244 1.087 10 30 BDEERN C[C@@H](NC(=O)c1ccc(C#N)cc1)[C@H](C)O ZINC000346492513 637158852 /nfs/dbraw/zinc/15/88/52/637158852.db2.gz XLUYFERBHDSFFQ-BDAKNGLRSA-N 0 0 218.256 1.057 10 30 BDEERN C#CCCCC(=O)O[C@H](C)[C@H]1CCOC1 ZINC000191322884 640425173 /nfs/dbraw/zinc/42/51/73/640425173.db2.gz SIMLBMKUQLPXCC-MNOVXSKESA-N 0 0 210.273 1.758 10 30 BDEERN COC(=O)[C@@H]1CN(c2cccc(C#N)n2)C[C@@H]1C ZINC000227811349 640849355 /nfs/dbraw/zinc/84/93/55/640849355.db2.gz FYOWLXXPRSSNLB-GXSJLCMTSA-N 0 0 245.282 1.199 10 30 BDEERN N#C[C@H]1CCN(c2ccc(C=O)cn2)C1 ZINC000675064039 640958647 /nfs/dbraw/zinc/95/86/47/640958647.db2.gz HCAPZQFWMRSHQP-SECBINFHSA-N 0 0 201.229 1.244 10 30 BDEERN N#C[C@@H]1CCN(c2ncccc2C=O)C1 ZINC000675064409 640962785 /nfs/dbraw/zinc/96/27/85/640962785.db2.gz ILIVIKXTYWHKOG-VIFPVBQESA-N 0 0 201.229 1.244 10 30 BDEERN C#CCCCNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000229857247 640989019 /nfs/dbraw/zinc/98/90/19/640989019.db2.gz OYGYDHRPIPPFEJ-GHMZBOCLSA-N 0 0 209.289 1.331 10 30 BDEERN C#C[C@@H](C)OC(=O)[C@@H](CC(C)C)NC(=O)OC ZINC000174410719 641281936 /nfs/dbraw/zinc/28/19/36/641281936.db2.gz NAPQPZSLTMDAGA-NXEZZACHSA-N 0 0 241.287 1.322 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)Nc2cc(C#N)ccc2[O-])O1 ZINC000159863076 641704139 /nfs/dbraw/zinc/70/41/39/641704139.db2.gz QPEURQMMJQKEOQ-PELKAZGASA-N 0 0 246.266 1.770 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC)CC#N ZINC000233929861 642710661 /nfs/dbraw/zinc/71/06/61/642710661.db2.gz SSBQQSHWKNPKCV-UWVGGRQHSA-N 0 0 210.277 1.174 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc2ccccc2oc1=O ZINC000068925717 642810612 /nfs/dbraw/zinc/81/06/12/642810612.db2.gz HGDNLBNZZYAWEL-MRVPVSSYSA-N 0 0 242.234 1.435 10 30 BDEERN N#CC1(NS(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000255005911 643218831 /nfs/dbraw/zinc/21/88/31/643218831.db2.gz IPMMSWJVYBJOFG-TWGQIWQCSA-N 0 0 248.307 1.633 10 30 BDEERN C#CCN(CC)C(=O)[C@H]1CCO[C@@H]1CC ZINC000234075701 643426985 /nfs/dbraw/zinc/42/69/85/643426985.db2.gz WCOQFQAXPHFLIG-WDEREUQCSA-N 0 0 209.289 1.283 10 30 BDEERN Cc1ccc(C(=O)C=CNCC#N)cc1 ZINC000198678779 643868928 /nfs/dbraw/zinc/86/89/28/643868928.db2.gz XNHQQLSTUQYYND-SOFGYWHQSA-N 0 0 200.241 1.805 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1CC(c2ccccc2)=NO1 ZINC000195442738 644392917 /nfs/dbraw/zinc/39/29/17/644392917.db2.gz DKGHCNFSQNXNPW-SKDRFNHKSA-N 0 0 243.266 1.208 10 30 BDEERN C=CCC[C@H](C)OC(=O)[C@H]1CNC(=O)C1 ZINC000089320055 644544709 /nfs/dbraw/zinc/54/47/09/644544709.db2.gz SJPROHCISRCDBL-DTWKUNHWSA-N 0 0 211.261 1.020 10 30 BDEERN COC(=O)[C@H]1CN(c2ccnc(C#N)c2)C[C@H]1C ZINC000095017888 644736686 /nfs/dbraw/zinc/73/66/86/644736686.db2.gz XVROTBDVGYEPAA-SKDRFNHKSA-N 0 0 245.282 1.199 10 30 BDEERN C#C[C@H](CC)Nc1cc(C(=O)[O-])cc(C)[nH+]1 ZINC000229995841 711840055 /nfs/dbraw/zinc/84/00/55/711840055.db2.gz MWWZQMCTCOTWAD-SNVBAGLBSA-N 0 0 218.256 1.912 10 30 BDEERN CCCCCCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000706749619 712153969 /nfs/dbraw/zinc/15/39/69/712153969.db2.gz YXOJLGXEKPOVFK-RYUDHWBXSA-N 0 0 243.347 1.613 10 30 BDEERN C#CCCS(=O)(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000711138344 712286206 /nfs/dbraw/zinc/28/62/06/712286206.db2.gz ZBXIWJUWGSUTQX-HBNTYKKESA-N 0 0 227.329 1.118 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NC1(C#N)CCC1 ZINC000711353863 712295714 /nfs/dbraw/zinc/29/57/14/712295714.db2.gz SYVVUSRIHHPQEP-UWVGGRQHSA-N 0 0 222.288 1.364 10 30 BDEERN CCC(C#N)(CC)C(=O)NC1CC(COC)C1 ZINC000713947472 712474501 /nfs/dbraw/zinc/47/45/01/712474501.db2.gz JCFZPZUZJGUREA-UHFFFAOYSA-N 0 0 238.331 1.858 10 30 BDEERN CC#CC[C@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000717728770 712667640 /nfs/dbraw/zinc/66/76/40/712667640.db2.gz RKAMRZXEYGLGLG-LLVKDONJSA-N 0 0 237.274 1.395 10 30 BDEERN N#CCCNC(=O)N1CC2(CCC2)[C@H]2COC[C@@H]21 ZINC000334705009 711718689 /nfs/dbraw/zinc/71/86/89/711718689.db2.gz ZPYJJSUSEFFNGG-QWRGUYRKSA-N 0 0 249.314 1.111 10 30 BDEERN Cc1cc(OCC(=O)N[C@H]2CCC[C@@H]2C#N)no1 ZINC000701331946 712020675 /nfs/dbraw/zinc/02/06/75/712020675.db2.gz QHTGYIUZLZKKGH-ZJUUUORDSA-N 0 0 249.270 1.170 10 30 BDEERN N#Cc1cc(F)ccc1N[C@H]1CNOC1 ZINC000705600650 712134276 /nfs/dbraw/zinc/13/42/76/712134276.db2.gz NGKUIEHVMIEVNC-VIFPVBQESA-N 0 0 207.208 1.013 10 30 BDEERN COCC1CC(Nc2cncc(C#N)n2)C1 ZINC000713926948 712473197 /nfs/dbraw/zinc/47/31/97/712473197.db2.gz HQXXQNZBKZNGKQ-UHFFFAOYSA-N 0 0 218.260 1.185 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@H]1CCCC1(F)F ZINC000713936136 712474078 /nfs/dbraw/zinc/47/40/78/712474078.db2.gz NZHOANHHEJNFSR-HTQZYQBOSA-N 0 0 216.231 1.840 10 30 BDEERN CC[C@@H](C#N)C(=O)NC1CC(COC)C1 ZINC000713947491 712474733 /nfs/dbraw/zinc/47/47/33/712474733.db2.gz LBQMJEZZGOZVJL-KYHHOPLUSA-N 0 0 210.277 1.077 10 30 BDEERN C#CC[C@H](COC)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000716867238 712579310 /nfs/dbraw/zinc/57/93/10/712579310.db2.gz PZHABKHMZONOAU-WRWGMCAJSA-N 0 0 221.300 1.187 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000111691341 712688551 /nfs/dbraw/zinc/68/85/51/712688551.db2.gz PRPYPHPRMBAICA-LBPRGKRZSA-N 0 0 229.283 1.759 10 30 BDEERN C#CC[N@H+](C)CCCNc1cccc(C(=O)[O-])n1 ZINC000328076288 951121684 /nfs/dbraw/zinc/12/16/84/951121684.db2.gz FRQKMQZUJGUSIL-UHFFFAOYSA-N 0 0 247.298 1.147 10 30 BDEERN C[C@@H]1C[N@H+](CCCCC#N)CC[C@H]1C(=O)[O-] ZINC000380871447 951196348 /nfs/dbraw/zinc/19/63/48/951196348.db2.gz DJZLHCSIAPYEKN-GHMZBOCLSA-N 0 0 224.304 1.723 10 30 BDEERN C=CCOCC[N@H+]1CCC[C@](CC)(C(=O)[O-])C1 ZINC000385735124 951284881 /nfs/dbraw/zinc/28/48/81/951284881.db2.gz VFUFICIMZZFPQD-ZDUSSCGKSA-N 0 0 241.331 1.766 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCCCC#N ZINC000397009602 951498000 /nfs/dbraw/zinc/49/80/00/951498000.db2.gz HVHQOMFLLWCORX-MNOVXSKESA-N 0 0 224.304 1.865 10 30 BDEERN C#CC[N@@H+](Cc1ccc(C(=O)[O-])o1)CC1CC1 ZINC000382486457 971817407 /nfs/dbraw/zinc/81/74/07/971817407.db2.gz VGNIECHQTGDNAK-UHFFFAOYSA-N 0 0 233.267 1.823 10 30 BDEERN C=CC[N@H+](C[C@@](C)(O)C(=O)[O-])C(C)(C)C ZINC000382491906 971817869 /nfs/dbraw/zinc/81/78/69/971817869.db2.gz FGQAKYHLYNXXGV-LLVKDONJSA-N 0 0 215.293 1.109 10 30 BDEERN C=C[C@H](C(=O)[O-])N1CCC([NH+](CC)CC)CC1 ZINC000384476652 971927842 /nfs/dbraw/zinc/92/78/42/971927842.db2.gz OQEKYWYMSHFZTN-GFCCVEGCSA-N 0 0 240.347 1.432 10 30 BDEERN CC[C@@H](C)[N@H+](CCOCCC#N)CC(=O)[O-] ZINC000385323527 971995377 /nfs/dbraw/zinc/99/53/77/971995377.db2.gz RYRFOXSIWPRMRA-SNVBAGLBSA-N 0 0 228.292 1.102 10 30 BDEERN C=CCOCC[NH2+][C@@](C)(CC)C(=O)[O-] ZINC000385822850 972017039 /nfs/dbraw/zinc/01/70/39/972017039.db2.gz NEOQHHAZPISNMW-JTQLQIEISA-N 0 0 201.266 1.032 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000693471378 954756675 /nfs/dbraw/zinc/75/66/75/954756675.db2.gz SSNIGKIUCBRTBW-QWRGUYRKSA-N 0 0 211.305 1.995 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000693471375 954757044 /nfs/dbraw/zinc/75/70/44/954757044.db2.gz SSNIGKIUCBRTBW-GHMZBOCLSA-N 0 0 211.305 1.995 10 30 BDEERN C#C[C@@H]1CCC[N@@H+]([C@@H](C(=O)[O-])C2CC2)C1 ZINC000709561344 955009686 /nfs/dbraw/zinc/00/96/86/955009686.db2.gz LAXFALCBUQMCNM-MWLCHTKSSA-N 0 0 207.273 1.195 10 30 BDEERN CC[C@@H](C(=O)[O-])[N@H+](C)Cc1cncc(C#N)c1 ZINC000721583336 955189350 /nfs/dbraw/zinc/18/93/50/955189350.db2.gz DQHLVPWAWYRQEE-NSHDSACASA-N 0 0 233.271 1.248 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])CC1CC(C)(C)C1 ZINC000723588757 955201719 /nfs/dbraw/zinc/20/17/19/955201719.db2.gz ADFNHJJEXGOKOT-UHFFFAOYSA-N 0 0 209.289 1.442 10 30 BDEERN C=C[C@H]([NH2+]CCC1CCOCC1)C(=O)[O-] ZINC000389714375 972242648 /nfs/dbraw/zinc/24/26/48/972242648.db2.gz NFYONAXSJITZHL-JTQLQIEISA-N 0 0 213.277 1.032 10 30 BDEERN C[C@H](C#N)OCC[N@@H+]1C[C@H](C(=O)[O-])CC[C@H]1C ZINC000397032963 968239422 /nfs/dbraw/zinc/23/94/22/968239422.db2.gz YNYLTJBEZRZMGJ-GMTAPVOTSA-N 0 0 240.303 1.100 10 30 BDEERN CC[C@@]1(C(=O)[O-])CCC[N@H+](CC2(C#N)CC2)C1 ZINC000691536731 968909571 /nfs/dbraw/zinc/90/95/71/968909571.db2.gz QZGNDUWDAANVPU-CYBMUJFWSA-N 0 0 236.315 1.867 10 30 BDEERN C=CCC[C@H](CO)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000320300015 970645457 /nfs/dbraw/zinc/64/54/57/970645457.db2.gz SKPQXQLQPYZMQL-HTAVTVPLSA-N 0 0 241.331 1.547 10 30 BDEERN C=CCC[C@H](CO)[NH2+]Cc1cc(C(=O)[O-])co1 ZINC000320583886 970681965 /nfs/dbraw/zinc/68/19/65/970681965.db2.gz XZTZVPXGMQOQJI-SNVBAGLBSA-N 0 0 239.271 1.395 10 30 BDEERN COC[C@](C)([NH2+]CCC(C)(C)C#N)C(=O)[O-] ZINC000392853497 972535397 /nfs/dbraw/zinc/53/53/97/972535397.db2.gz KNMNESMAUUWDJF-NSHDSACASA-N 0 0 228.292 1.006 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1C[C@H](C)O[C@@H]1C)C(=O)[O-] ZINC000686349509 976106276 /nfs/dbraw/zinc/10/62/76/976106276.db2.gz AGTWRQQEIIISIT-JXUBOQSCSA-N 0 0 213.277 1.029 10 30 BDEERN C=CC[C@@H]1CCCC[C@@H]1[NH2+]C[C@@](C)(O)C(=O)[O-] ZINC000692239669 976407736 /nfs/dbraw/zinc/40/77/36/976407736.db2.gz MJQGFKQVULCDET-NTZNESFSSA-N 0 0 241.331 1.547 10 30 BDEERN C=CC[N@H+]1CCCC[C@]1(COC)C(=O)[O-] ZINC000692368842 976435152 /nfs/dbraw/zinc/43/51/52/976435152.db2.gz KTOJAYMMCBADSA-NSHDSACASA-N 0 0 213.277 1.128 10 30 BDEERN C=CCCSCC[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000696052257 976808204 /nfs/dbraw/zinc/80/82/04/976808204.db2.gz ZKQZOYTXTQDLEP-JTQLQIEISA-N 0 0 229.345 1.749 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+](C)CCc1nccs1 ZINC000708425498 977426538 /nfs/dbraw/zinc/42/65/38/977426538.db2.gz IZPDLZGROJRISK-QMMMGPOBSA-N 0 0 226.301 1.257 10 30 BDEERN C=C[C@@H]([NH2+]CC[C@H]1CCC2(CCC2)O1)C(=O)[O-] ZINC000716980811 977868882 /nfs/dbraw/zinc/86/88/82/977868882.db2.gz ROPLERMPAOKTLR-GHMZBOCLSA-N 0 0 239.315 1.707 10 30 BDEERN CCOC(=O)C#C[C@@H]1CSCCS1 ZINC000685953384 538898208 /nfs/dbraw/zinc/89/82/08/538898208.db2.gz MCTDKDZLMVYZMA-MRVPVSSYSA-N 0 0 216.327 1.402 10 30 BDEERN C=CCN(C)CC(F)(F)CNC1CC1 ZINC000685956969 538900565 /nfs/dbraw/zinc/90/05/65/538900565.db2.gz NYNDQTKGAXLXBQ-UHFFFAOYSA-N 0 0 204.264 1.492 10 30 BDEERN C=CCN(C)CC(F)(F)CNC(C)C ZINC000685957465 538904335 /nfs/dbraw/zinc/90/43/35/538904335.db2.gz SCKIGYVWIFCGFG-UHFFFAOYSA-N 0 0 206.280 1.738 10 30 BDEERN C=CC(=O)[C@@H]1OCC[C@H]1NC(=O)OC(C)(C)C ZINC000685959061 538906295 /nfs/dbraw/zinc/90/62/95/538906295.db2.gz JQWSUQGQJCJTDD-PSASIEDQSA-N 0 0 241.287 1.424 10 30 BDEERN CCC(=O)C(=N)[C@@H](C)OCc1ccccc1 ZINC000685961625 538908698 /nfs/dbraw/zinc/90/86/98/538908698.db2.gz MGDYSIMJFMKNCM-ZWNOBZJWSA-N 0 0 219.284 1.674 10 30 BDEERN C#CCC(=O)[C@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685962132 538909154 /nfs/dbraw/zinc/90/91/54/538909154.db2.gz VPDOOPLIBKOKPZ-ZJUUUORDSA-N 0 0 237.299 1.740 10 30 BDEERN CC(C)(C)OC(=O)C#C[C@@H]1C[C@@]12CCOC2 ZINC000685953377 538897523 /nfs/dbraw/zinc/89/75/23/538897523.db2.gz LZKDQGBROQDODP-ZWNOBZJWSA-N 0 0 222.284 1.758 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(C)[C@@H](C)OC ZINC000229433521 538916885 /nfs/dbraw/zinc/91/68/85/538916885.db2.gz HZTUQTLSAJUECV-IEBDPFPHSA-N 0 0 216.277 1.522 10 30 BDEERN C[C@H]1CN(c2nccc(C#N)n2)CC(C)(C)O1 ZINC000231900111 132455714 /nfs/dbraw/zinc/45/57/14/132455714.db2.gz JXMYPICAFYSLNC-VIFPVBQESA-N 0 0 232.287 1.352 10 30 BDEERN N#Cc1ccc(NCCCC(=O)NC2CC2)cn1 ZINC000149362569 136214670 /nfs/dbraw/zinc/21/46/70/136214670.db2.gz XBBWENBMSFRKRK-UHFFFAOYSA-N 0 0 244.298 1.424 10 30 BDEERN N#C[C@]1(c2ccccc2)CCC(=O)NC1 ZINC000308859093 136216928 /nfs/dbraw/zinc/21/69/28/136216928.db2.gz OWLJGHKAWSSCLM-GFCCVEGCSA-N 0 0 200.241 1.358 10 30 BDEERN Cc1nccc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000379925669 398177258 /nfs/dbraw/zinc/17/72/58/398177258.db2.gz LEQIDLQHVRMOHL-VHSXEESVSA-N 0 0 202.261 1.889 10 30 BDEERN Cc1cc(Cl)ccc1OC[C@@H](N)C#N ZINC000019666022 178069282 /nfs/dbraw/zinc/06/92/82/178069282.db2.gz XNRKDDLKDGPXHW-VIFPVBQESA-N 0 0 210.664 1.878 10 30 BDEERN Cc1cc(N(C)CC[C@@H](C)O)c(C#N)c(C)n1 ZINC000127847591 178099318 /nfs/dbraw/zinc/09/93/18/178099318.db2.gz AMTZPUAPHKZIDD-SNVBAGLBSA-N 0 0 233.315 1.777 10 30 BDEERN Cc1cc(N(CCC#N)C2CC2)nc(C)n1 ZINC000042549669 178101444 /nfs/dbraw/zinc/10/14/44/178101444.db2.gz SLDDMENPAQOXES-UHFFFAOYSA-N 0 0 216.288 1.976 10 30 BDEERN COC[C@H](C)C(=O)N[C@@]1(C#N)CCC[C@H](C)C1 ZINC000116813262 136219368 /nfs/dbraw/zinc/21/93/68/136219368.db2.gz SVTLWMSRHHKUMF-GVXVVHGQSA-N 0 0 238.331 1.858 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)Cc1cccc(F)c1 ZINC000162708013 538924485 /nfs/dbraw/zinc/92/44/85/538924485.db2.gz SWRRPOZQHHZNNO-ZYHUDNBSSA-N 0 0 224.231 1.699 10 30 BDEERN Cc1cc(NC(=O)C(C)C)ccc1C#CCO ZINC000037548948 178125640 /nfs/dbraw/zinc/12/56/40/178125640.db2.gz GYODMGUWNQAPLO-UHFFFAOYSA-N 0 0 231.295 1.933 10 30 BDEERN Cc1cc(NC(=O)[C@H](C#N)C(C)C)n(C)n1 ZINC000044811757 178147147 /nfs/dbraw/zinc/14/71/47/178147147.db2.gz XGHSDWKFXHSHCM-SECBINFHSA-N 0 0 220.276 1.463 10 30 BDEERN Cc1cc(NCC(=O)N(C)C)c(C#N)c(C)n1 ZINC000133751974 178154537 /nfs/dbraw/zinc/15/45/37/178154537.db2.gz ZZYCOXWVBNCOAJ-UHFFFAOYSA-N 0 0 232.287 1.070 10 30 BDEERN C[C@@H](NC(=O)[C@@H](C)C#N)c1nccs1 ZINC000070732782 361744678 /nfs/dbraw/zinc/74/46/78/361744678.db2.gz HHKWKHMJXPPZTD-NKWVEPMBSA-N 0 0 209.274 1.480 10 30 BDEERN O=c1ccc(C(F)(F)F)cn1C[C@H]1CO1 ZINC000070836296 361781102 /nfs/dbraw/zinc/78/11/02/361781102.db2.gz ATGSLHAMQZTXAU-ZETCQYMHSA-N 0 0 219.162 1.266 10 30 BDEERN COC(=O)C#C[C@@H]1COc2ccccc21 ZINC000070835526 361780121 /nfs/dbraw/zinc/78/01/21/361780121.db2.gz CGUHBTCSMOQASJ-SECBINFHSA-N 0 0 202.209 1.339 10 30 BDEERN Cc1cc([N+](=O)[O-])cc2c1oc(C#N)cc2=O ZINC000003602797 178271704 /nfs/dbraw/zinc/27/17/04/178271704.db2.gz OLERMQLITSXSIX-UHFFFAOYSA-N 0 0 230.179 1.881 10 30 BDEERN Cc1cc2nncn2nc1-c1cccc(C#N)c1 ZINC000027656373 178307638 /nfs/dbraw/zinc/30/76/38/178307638.db2.gz OWGDENVBOBOYPT-UHFFFAOYSA-N 0 0 235.250 1.971 10 30 BDEERN Cc1ccc(-c2nn(C)c(N)c2C#N)cc1 ZINC000032106095 178339342 /nfs/dbraw/zinc/33/93/42/178339342.db2.gz KFHMFRVHJGQWRF-UHFFFAOYSA-N 0 0 212.256 1.849 10 30 BDEERN C#CCC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000405432615 538959403 /nfs/dbraw/zinc/95/94/03/538959403.db2.gz KQFIEFBGYPORPS-SNVBAGLBSA-N 0 0 237.299 1.978 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CO[C@@H](C)[C@H]2C ZINC000405596958 538960352 /nfs/dbraw/zinc/96/03/52/538960352.db2.gz JSGGJOTVMZOAAS-QCZKYFFMSA-N 0 0 228.288 1.378 10 30 BDEERN C[C@@H]1C(=O)NCCCN1Cc1cc(C#N)cs1 ZINC000189089651 346857506 /nfs/dbraw/zinc/85/75/06/346857506.db2.gz WHRXWCHRXSDSMR-SECBINFHSA-N 0 0 249.339 1.330 10 30 BDEERN Cc1cnc([C@@H](O)c2ccc(C#N)cc2)cn1 ZINC000144156734 342702031 /nfs/dbraw/zinc/70/20/31/342702031.db2.gz RJTBXGGGHXHGMI-ZDUSSCGKSA-N 0 0 225.251 1.738 10 30 BDEERN N#Cc1ccncc1N[C@@H]1CCC[C@@H](O)C1 ZINC000309606775 342745673 /nfs/dbraw/zinc/74/56/73/342745673.db2.gz YDPWJGKURHSTPV-GHMZBOCLSA-N 0 0 217.272 1.669 10 30 BDEERN N#Cc1cc(O[C@H]2CCOC2)ccc1N ZINC000126845780 342752287 /nfs/dbraw/zinc/75/22/87/342752287.db2.gz YCKIJBDFGSWUQP-JTQLQIEISA-N 0 0 204.229 1.308 10 30 BDEERN C#CCN1C(=O)c2cccc3cccc(c32)[C@@H]1O ZINC000147310225 342774019 /nfs/dbraw/zinc/77/40/19/342774019.db2.gz UEISTZYNCFIQQF-AWEZNQCLSA-N 0 0 237.258 1.920 10 30 BDEERN CCOC(=O)C[C@@H](C#N)c1ccc(O)cc1 ZINC000149616028 342793696 /nfs/dbraw/zinc/79/36/96/342793696.db2.gz AGSFEKWJKOEUMJ-JTQLQIEISA-N 0 0 219.240 1.953 10 30 BDEERN C=CCn1cnc(Cl)c(Br)c1=O ZINC000164849472 342837378 /nfs/dbraw/zinc/83/73/78/342837378.db2.gz GNUDNQDHLDVSOP-UHFFFAOYSA-N 0 0 249.495 1.845 10 30 BDEERN N#CC[C@@H]1CS(=O)(=O)c2ccccc21 ZINC000042406784 361997324 /nfs/dbraw/zinc/99/73/24/361997324.db2.gz HBODNGUPAVOECE-MRVPVSSYSA-N 0 0 207.254 1.471 10 30 BDEERN Brc1cnn(N=Cc2c[nH]cn2)c1 ZINC000308338615 346866787 /nfs/dbraw/zinc/86/67/87/346866787.db2.gz PHYWNVJQVUFHEH-UHFFFAOYSA-N 0 0 240.064 1.251 10 30 BDEERN CC(=NNC1CC1)c1c(C)nsc1N ZINC000308566803 342855141 /nfs/dbraw/zinc/85/51/41/342855141.db2.gz ICGRHRMSGMUSGU-UHFFFAOYSA-N 0 0 210.306 1.510 10 30 BDEERN Cc1ccc2ccnc(C(N)=NO)c2c1 ZINC000521401558 398305220 /nfs/dbraw/zinc/30/52/20/398305220.db2.gz XGWBFPCROOYYQR-UHFFFAOYSA-N 0 0 201.229 1.638 10 30 BDEERN C[C@@H](OS(C)(=O)=O)c1ccc(F)cc1 ZINC000060119389 342899061 /nfs/dbraw/zinc/89/90/61/342899061.db2.gz JHDXJSLTYIPXSK-SSDOTTSWSA-N 0 0 218.249 1.863 10 30 BDEERN N#Cc1ccc2nnc(C(F)(F)Cl)n2c1 ZINC000575433850 398327769 /nfs/dbraw/zinc/32/77/69/398327769.db2.gz PFSWSIIJKYVBMG-UHFFFAOYSA-N 0 0 228.589 1.889 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CCCC1(C)C ZINC000235288047 398336563 /nfs/dbraw/zinc/33/65/63/398336563.db2.gz UWBBEFJVYZRRAG-HTQZYQBOSA-N 0 0 201.335 2.000 10 30 BDEERN N#Cc1cnc2c(F)cc(F)cc2c1N ZINC000050842757 398342365 /nfs/dbraw/zinc/34/23/65/398342365.db2.gz KFAOSSSGDWIFMO-UHFFFAOYSA-N 0 0 205.167 1.967 10 30 BDEERN C=CCC(=O)[C@@H]1CCO[C@]2(CCOC2)C1 ZINC000128180179 398342580 /nfs/dbraw/zinc/34/25/80/398342580.db2.gz XKOIDAGWJLBWBR-ZYHUDNBSSA-N 0 0 210.273 1.717 10 30 BDEERN CC(C)(C=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000036373336 342979954 /nfs/dbraw/zinc/97/99/54/342979954.db2.gz AOCAEYZCTXSODB-JTQLQIEISA-N 0 0 223.228 1.853 10 30 BDEERN C[C@@H]1CC[N@H+](C)CCN1C(=O)CC(C)(C)C#N ZINC000335905511 136260852 /nfs/dbraw/zinc/26/08/52/136260852.db2.gz NWCCGHKFFMMJQH-LLVKDONJSA-N 0 0 237.347 1.479 10 30 BDEERN C[C@@H]1c2ccccc2O[C@H]1C(=O)N(C)CC#N ZINC000117775376 358452233 /nfs/dbraw/zinc/45/22/33/358452233.db2.gz CTAGSGOVZGIDIJ-BXKDBHETSA-N 0 0 230.267 1.533 10 30 BDEERN O=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1C=CCCC1 ZINC000329778770 136262645 /nfs/dbraw/zinc/26/26/45/136262645.db2.gz QLUCUVDVHIBPPY-TUAOUCFPSA-N 0 0 238.331 1.760 10 30 BDEERN CS(=O)(=O)OC[C@H]1OCCc2ccccc21 ZINC000584882705 343085231 /nfs/dbraw/zinc/08/52/31/343085231.db2.gz ZNBLAWSDXDWSPO-LLVKDONJSA-N 0 0 242.296 1.277 10 30 BDEERN COC[C@@H](C)C(=O)N1CCC(C#N)CC1 ZINC000171535766 323034076 /nfs/dbraw/zinc/03/40/76/323034076.db2.gz BMMDSGNAXLNNJC-SECBINFHSA-N 0 0 210.277 1.031 10 30 BDEERN Cn1c(CN=NC(N)=S)cc2ccccc21 ZINC000026644884 343107486 /nfs/dbraw/zinc/10/74/86/343107486.db2.gz QHMNCTCVOBMQLU-NTUHNPAUSA-N 0 0 232.312 1.757 10 30 BDEERN CC(=O)NCc1cccc(C#C[Si](C)(C)C)n1 ZINC000203253963 343121957 /nfs/dbraw/zinc/12/19/57/343121957.db2.gz OKSKNWQOONWBNK-UHFFFAOYSA-N 0 0 246.386 1.947 10 30 BDEERN CC#CCCN1CCN(c2cccs2)C(=O)C1 ZINC000186077396 136270679 /nfs/dbraw/zinc/27/06/79/136270679.db2.gz QAIMLSTWFXXJED-UHFFFAOYSA-N 0 0 248.351 1.810 10 30 BDEERN C[C@@H](C#N)S(=O)(=O)C1CCCCC1 ZINC000043523001 343124823 /nfs/dbraw/zinc/12/48/23/343124823.db2.gz JKYDONCMEDDTGE-QMMMGPOBSA-N 0 0 201.291 1.646 10 30 BDEERN Cc1cnc([C@H](O)c2ccc(C#N)cc2)cn1 ZINC000144156951 343130446 /nfs/dbraw/zinc/13/04/46/343130446.db2.gz RJTBXGGGHXHGMI-CYBMUJFWSA-N 0 0 225.251 1.738 10 30 BDEERN N#CCc1ccc(CSC[C@H](O)CO)cc1 ZINC000342527962 136277773 /nfs/dbraw/zinc/27/77/73/136277773.db2.gz PAQUSYZNDOWVEV-GFCCVEGCSA-N 0 0 237.324 1.339 10 30 BDEERN C#CCC(CC=C)(C(=O)OCC)C(=O)OCC ZINC000034592010 343275559 /nfs/dbraw/zinc/27/55/59/343275559.db2.gz WTLVSRZNPGZLSM-UHFFFAOYSA-N 0 0 238.283 1.698 10 30 BDEERN C#Cc1c(N)c(OC)cc(C(=O)OC)c1F ZINC000217509828 343279113 /nfs/dbraw/zinc/27/91/13/343279113.db2.gz ISGRJSIVUHGHRA-UHFFFAOYSA-N 0 0 223.203 1.184 10 30 BDEERN COC(=O)C1CCN(C[C@H](C)C#N)CC1 ZINC000036667584 343322304 /nfs/dbraw/zinc/32/23/04/343322304.db2.gz MORLNPKBFKCJNT-SECBINFHSA-N 0 0 210.277 1.031 10 30 BDEERN C[C@H](/C(N)=N/O)n1c2ccccc2ccc1=O ZINC000038817437 343379434 /nfs/dbraw/zinc/37/94/34/343379434.db2.gz YKYVQADQCPMSDW-MRVPVSSYSA-N 0 0 231.255 1.309 10 30 BDEERN CCc1ccc(C(=O)NO)c(O)c1CC ZINC000039101371 343384058 /nfs/dbraw/zinc/38/40/58/343384058.db2.gz GKVJJSPFEOEPMG-UHFFFAOYSA-N 0 0 209.245 1.636 10 30 BDEERN C[C@@H]1CC(CNC(=O)C(C)(C)C#N)C[C@@H](C)O1 ZINC000335710915 136337372 /nfs/dbraw/zinc/33/73/72/136337372.db2.gz CFTFMHVSXHWKTP-NXEZZACHSA-N 0 0 238.331 1.856 10 30 BDEERN CCNC(=NN)c1cccc(F)c1Cl ZINC000165485342 343448873 /nfs/dbraw/zinc/44/88/73/343448873.db2.gz XJTDMAFRDMSJKQ-UHFFFAOYSA-N 0 0 215.659 1.709 10 30 BDEERN C=C(C)CN1CCO[C@@H](Cn2cccn2)C1 ZINC000105920669 136363882 /nfs/dbraw/zinc/36/38/82/136363882.db2.gz BJNSECSIVCLIKU-GFCCVEGCSA-N 0 0 221.304 1.160 10 30 BDEERN CCc1cc(CC)n2ncc(C#N)c2n1 ZINC000711997784 537783345 /nfs/dbraw/zinc/78/33/45/537783345.db2.gz VKXRDAHAXCKTJU-UHFFFAOYSA-N 0 0 200.245 1.726 10 30 BDEERN C[C@@H]1C[C@@H](C)[C@@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000408458102 133498277 /nfs/dbraw/zinc/49/82/77/133498277.db2.gz DMPDBWJQYSQIMM-GMTAPVOTSA-N 0 0 244.360 1.596 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)[C@@H]1OCC[C@@H]1C ZINC000225789368 259367595 /nfs/dbraw/zinc/36/75/95/259367595.db2.gz YPIYETPYXSWWQU-OUAUKWLOSA-N 0 0 224.304 1.420 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCC1)[C@H]1CCCO1 ZINC000083795179 343672140 /nfs/dbraw/zinc/67/21/40/343672140.db2.gz FZDYBXHFHYZLBW-NXEZZACHSA-N 0 0 222.288 1.364 10 30 BDEERN N#CC1(C(=O)NCC[C@@H]2CCCO2)CCC1 ZINC000083795543 343672218 /nfs/dbraw/zinc/67/22/18/343672218.db2.gz TXQJZRFDYNWWAH-JTQLQIEISA-N 0 0 222.288 1.366 10 30 BDEERN CO[C@@H]1C[C@H](NC(=O)[C@@H](C)S)C1(C)C ZINC000234853814 343676746 /nfs/dbraw/zinc/67/67/46/343676746.db2.gz CXVOXNQGWOWWEV-GJMOJQLCSA-N 0 0 217.334 1.234 10 30 BDEERN N#Cc1ccccc1[C@H](C[NH3+])C1(C(=O)[O-])CCC1 ZINC000536953997 343652752 /nfs/dbraw/zinc/65/27/52/343652752.db2.gz MWQMZBIQWDHFAJ-LBPRGKRZSA-N 0 0 244.294 1.855 10 30 BDEERN COCCN(CCC#N)C[C@@H]1CCC[C@@H](O)C1 ZINC000380110542 343680045 /nfs/dbraw/zinc/68/00/45/343680045.db2.gz ZJYWEXKYKDQJNZ-CHWSQXEVSA-N 0 0 240.347 1.400 10 30 BDEERN CN1c2ccc(Cl)cc2[C@]2(CO2)C1=O ZINC000199486816 343697478 /nfs/dbraw/zinc/69/74/78/343697478.db2.gz FPRYCJJUUUSDJR-SNVBAGLBSA-N 0 0 209.632 1.542 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2C[C@H]2CO)n1 ZINC000309081488 349856093 /nfs/dbraw/zinc/85/60/93/349856093.db2.gz QDNQLIGRAWDINA-VHSXEESVSA-N 0 0 203.245 1.054 10 30 BDEERN O=C(C#CBr)NCC1CCCC1 ZINC000306237768 343760939 /nfs/dbraw/zinc/76/09/39/343760939.db2.gz INXDBIBTSUSWHH-UHFFFAOYSA-N 0 0 230.105 1.649 10 30 BDEERN N#CCC(=O)N1C[C@@H](CO)C2(C1)CCCCC2 ZINC000409432693 343827578 /nfs/dbraw/zinc/82/75/78/343827578.db2.gz LQLODOWXWPCLGM-NSHDSACASA-N 0 0 236.315 1.301 10 30 BDEERN CCOC[C@H]1CN(C(=O)CC#N)CC12CCC2 ZINC000409430428 343808083 /nfs/dbraw/zinc/80/80/83/343808083.db2.gz IOGGXPPOIYNRBX-LLVKDONJSA-N 0 0 236.315 1.565 10 30 BDEERN COC[C@@]12CN(C(=O)CC#N)C[C@H]1CCCC2 ZINC000409430646 343808694 /nfs/dbraw/zinc/80/86/94/343808694.db2.gz ISKTXVDSSPMKQT-DGCLKSJQSA-N 0 0 236.315 1.565 10 30 BDEERN COC[C@@H]1CN(C(=O)CC#N)CC12CCC2 ZINC000409435000 343835294 /nfs/dbraw/zinc/83/52/94/343835294.db2.gz RWGPUEZSSVXJLW-JTQLQIEISA-N 0 0 222.288 1.175 10 30 BDEERN C#CCn1cc(CCO)c(-c2ccncc2)n1 ZINC000409437250 343843016 /nfs/dbraw/zinc/84/30/16/343843016.db2.gz FGLDLBHOZCUHFW-UHFFFAOYSA-N 0 0 227.267 1.113 10 30 BDEERN NC(=NO)c1cccn2c3c(nc12)CCCC3 ZINC000409439615 343847877 /nfs/dbraw/zinc/84/78/77/343847877.db2.gz HRCKAUWQCGYJRK-UHFFFAOYSA-N 0 0 230.271 1.308 10 30 BDEERN C#CCONC(=O)c1cnccc1Cl ZINC000306734592 343879633 /nfs/dbraw/zinc/87/96/33/343879633.db2.gz UXPVUTZUZIQXRT-UHFFFAOYSA-N 0 0 210.620 1.030 10 30 BDEERN C[C@H]1C[C@H](NC(=O)C#CBr)CS1 ZINC000307487164 343936157 /nfs/dbraw/zinc/93/61/57/343936157.db2.gz CJDDWIHEXZAVDB-BQBZGAKWSA-N 0 0 248.145 1.352 10 30 BDEERN O=C(C#CBr)N[C@H]1CC[C@H](F)C1 ZINC000307539421 343941923 /nfs/dbraw/zinc/94/19/23/343941923.db2.gz QFTFAQCHYHGNAN-BQBZGAKWSA-N 0 0 234.068 1.349 10 30 BDEERN C[C@@H]1CN(C(=O)CCS)C[C@@H](C)S1 ZINC000235268354 343946835 /nfs/dbraw/zinc/94/68/35/343946835.db2.gz OCDCXUGUCPYWNV-HTQZYQBOSA-N 0 0 219.375 1.659 10 30 BDEERN CC#CCC[N@@H+]1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000307484518 343933374 /nfs/dbraw/zinc/93/33/74/343933374.db2.gz AVLMLIOLJXLKIB-MNOVXSKESA-N 0 0 209.289 1.585 10 30 BDEERN C#CC(=O)N(C)c1ccc(Br)nc1 ZINC000307685657 343951337 /nfs/dbraw/zinc/95/13/37/343951337.db2.gz ZGUSKYSAFDXVQB-UHFFFAOYSA-N 0 0 239.072 1.440 10 30 BDEERN COc1cc(Cl)ccc1/C(N)=N/O ZINC000062789616 347022638 /nfs/dbraw/zinc/02/26/38/347022638.db2.gz RBWJBFFCAWOVQF-UHFFFAOYSA-N 0 0 200.625 1.443 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@]1(C)CCCS1 ZINC000127323127 344140271 /nfs/dbraw/zinc/14/02/71/344140271.db2.gz JSYDEQLUXZEFET-SCZZXKLOSA-N 0 0 212.318 1.548 10 30 BDEERN C#CCSCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000187982202 166202824 /nfs/dbraw/zinc/20/28/24/166202824.db2.gz JMPABJZRMNQQPR-MNOVXSKESA-N 0 0 241.356 1.284 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)NC1CCC1 ZINC000127917932 344202699 /nfs/dbraw/zinc/20/26/99/344202699.db2.gz GVMWCGJBQUKSRZ-PSASIEDQSA-N 0 0 207.277 1.530 10 30 BDEERN C=C(C[N@H+]1CCS[C@H](C)[C@@H]1C)C(=O)[O-] ZINC000135393593 344254350 /nfs/dbraw/zinc/25/43/50/344254350.db2.gz NCJRQIBHRSLJRW-DTWKUNHWSA-N 0 0 215.318 1.453 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)c(C)c1 ZINC000158061730 344336246 /nfs/dbraw/zinc/33/62/46/344336246.db2.gz WCZDLCGWRINZDN-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN C#C[C@@H](NN)c1cccc(Br)c1F ZINC000236178818 344307813 /nfs/dbraw/zinc/30/78/13/344307813.db2.gz YMVOZXGTLDNGQO-MRVPVSSYSA-N 0 0 243.079 1.726 10 30 BDEERN N#Cc1cc(F)c(N2CCCCN2)c(F)c1 ZINC000400212164 344428835 /nfs/dbraw/zinc/42/88/35/344428835.db2.gz QMLYPNZPBRQUIR-UHFFFAOYSA-N 0 0 223.226 1.941 10 30 BDEERN CCCNC(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000054825310 344457178 /nfs/dbraw/zinc/45/71/78/344457178.db2.gz FNMUPOFRUZPZOG-MNOVXSKESA-N 0 0 223.320 1.185 10 30 BDEERN COC(=O)c1cnc2[nH]cc(C#N)c2c1 ZINC000072322745 344512975 /nfs/dbraw/zinc/51/29/75/344512975.db2.gz UFZDSKJOMINCAO-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN COCc1nc(CNCC2(C#N)CC2)cs1 ZINC000381549539 344520293 /nfs/dbraw/zinc/52/02/93/344520293.db2.gz LZSNIONZZLERFZ-UHFFFAOYSA-N 0 0 237.328 1.683 10 30 BDEERN N#Cc1n[nH]c2cc([N+](=O)[O-])cc(F)c12 ZINC000044185070 344537536 /nfs/dbraw/zinc/53/75/36/344537536.db2.gz JLAQRZGXIQRIGO-UHFFFAOYSA-N 0 0 206.136 1.482 10 30 BDEERN C#C[C@@H](NN)c1cc(C)ccc1Br ZINC000158131582 344550669 /nfs/dbraw/zinc/55/06/69/344550669.db2.gz BXPMBNXOLXRVGF-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN O=C[C@H](O)c1nc(Br)cs1 ZINC000127787548 344651082 /nfs/dbraw/zinc/65/10/82/344651082.db2.gz YGVRFRFCLWWOPL-VKHMYHEASA-N 0 0 222.063 1.138 10 30 BDEERN Cc1conc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000259672120 344682046 /nfs/dbraw/zinc/68/20/46/344682046.db2.gz AYTXCDMTDYURBR-BDAKNGLRSA-N 0 0 219.244 1.405 10 30 BDEERN O=CCn1ncc2ccc([N+](=O)[O-])cc21 ZINC000050129136 344645270 /nfs/dbraw/zinc/64/52/70/344645270.db2.gz CILMJRCKRMLPBI-UHFFFAOYSA-N 0 0 205.173 1.143 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C=O ZINC000115899430 344719780 /nfs/dbraw/zinc/71/97/80/344719780.db2.gz PGDSCQCOSNPCDA-XHNCKOQMSA-N 0 0 211.261 1.441 10 30 BDEERN C=CCCC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116120391 344727210 /nfs/dbraw/zinc/72/72/10/344727210.db2.gz WIDLDNXHMAVOIP-NSHDSACASA-N 0 0 233.315 1.702 10 30 BDEERN O=C1c2ccccc2C(=O)N1CCCCS ZINC000039042102 344744746 /nfs/dbraw/zinc/74/47/46/344744746.db2.gz VXIYJCNDXGWTPE-UHFFFAOYSA-N 0 0 235.308 1.993 10 30 BDEERN COc1cc(C)ccc1C(=O)N[C@H](C)C#N ZINC000259721007 344686564 /nfs/dbraw/zinc/68/65/64/344686564.db2.gz VAVYMIKHIJRWKF-SECBINFHSA-N 0 0 218.256 1.646 10 30 BDEERN CSCCNc1snc(N)c1C#N ZINC000235060715 344757893 /nfs/dbraw/zinc/75/78/93/344757893.db2.gz LUKVVKMGYNWEHE-UHFFFAOYSA-N 0 0 214.319 1.372 10 30 BDEERN N/C(=N\O)c1cc(C(F)(F)F)ccn1 ZINC000118672596 344813581 /nfs/dbraw/zinc/81/35/81/344813581.db2.gz CDINOYSSYODWGB-UHFFFAOYSA-N 0 0 205.139 1.195 10 30 BDEERN N/C(=N\O)Nc1cc(F)cc(F)c1F ZINC000061123244 344857638 /nfs/dbraw/zinc/85/76/38/344857638.db2.gz QVJBPXUFUDLAAL-UHFFFAOYSA-N 0 0 205.139 1.220 10 30 BDEERN COC(=O)[C@@H]1O[C@]12CCCC21CCOCC1 ZINC000300992640 537874753 /nfs/dbraw/zinc/87/47/53/537874753.db2.gz WGJZAXBBASRRSI-JOYOIKCWSA-N 0 0 226.272 1.278 10 30 BDEERN N#Cc1cnc(CN2CCCC2)nc1Cl ZINC000307126331 344983298 /nfs/dbraw/zinc/98/32/98/344983298.db2.gz CSZBRIKQTMWKKS-UHFFFAOYSA-N 0 0 222.679 1.597 10 30 BDEERN CC(C)(C#N)CC(=O)N[C@H]1CCCC[C@H]1CO ZINC000408272253 345005606 /nfs/dbraw/zinc/00/56/06/345005606.db2.gz ANVFPSNWGGPUDE-QWRGUYRKSA-N 0 0 238.331 1.594 10 30 BDEERN Cn1cc(C2CCN(C(=O)CC#N)CC2)cn1 ZINC000408295777 345073663 /nfs/dbraw/zinc/07/36/63/345073663.db2.gz WXWZCIXMLGTVQZ-UHFFFAOYSA-N 0 0 232.287 1.040 10 30 BDEERN N#Cc1cc(Br)c(F)cn1 ZINC000238576594 345082339 /nfs/dbraw/zinc/08/23/39/345082339.db2.gz OBRIYSRNOXSGKR-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN N#Cc1cnc(F)c(OC(F)(F)F)c1 ZINC000238594719 345086612 /nfs/dbraw/zinc/08/66/12/345086612.db2.gz FDHRCCPLTPMZOA-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#CCOc1cccc(CO)c1Br ZINC000238727232 345121637 /nfs/dbraw/zinc/12/16/37/345121637.db2.gz IUEHNZBJVHPAKR-UHFFFAOYSA-N 0 0 242.072 1.844 10 30 BDEERN N#Cc1sc(N2CCCN2)nc1Cl ZINC000307204999 345180417 /nfs/dbraw/zinc/18/04/17/345180417.db2.gz GZTDIWGUWYNDEV-UHFFFAOYSA-N 0 0 214.681 1.383 10 30 BDEERN Cc1cn2nc(N[C@@H]3CCC[C@@H]3C#N)sc2n1 ZINC000408330096 345181499 /nfs/dbraw/zinc/18/14/99/345181499.db2.gz PMKGAPZFOACWKV-RKDXNWHRSA-N 0 0 247.327 1.625 10 30 BDEERN C#CC[C@H](N)C(=O)c1cc(C)cc(C)c1 ZINC000226825983 345244197 /nfs/dbraw/zinc/24/41/97/345244197.db2.gz XGMLKKRSQZYNNC-LBPRGKRZSA-N 0 0 201.269 1.837 10 30 BDEERN C=C1CC23CC(=C)CC2(C1)C(=O)NC3=O ZINC000139876696 345248060 /nfs/dbraw/zinc/24/80/60/345248060.db2.gz RHOLIKZOZVMQSV-UHFFFAOYSA-N 0 0 203.241 1.316 10 30 BDEERN CN[C@H](C#N)c1ccc(Br)cn1 ZINC000129871117 345264270 /nfs/dbraw/zinc/26/42/70/345264270.db2.gz DEHUGHOLDBXERI-MRVPVSSYSA-N 0 0 226.077 1.628 10 30 BDEERN C=C[C@H](N[C@@H]1CCC[C@H]2C[C@H]21)C(=O)OC ZINC000378681860 345460170 /nfs/dbraw/zinc/46/01/70/345460170.db2.gz XERGCLJBENRTAM-ZRUFSTJUSA-N 0 0 209.289 1.492 10 30 BDEERN N#Cc1ccc(Cc2ccc(C(N)=O)cn2)cc1 ZINC000114140363 345755536 /nfs/dbraw/zinc/75/55/36/345755536.db2.gz SAQDNMXGAZESPU-UHFFFAOYSA-N 0 0 237.262 1.643 10 30 BDEERN C=C(C)[C@H](Nc1cccc(F)c1)C(N)=O ZINC000158879696 345726013 /nfs/dbraw/zinc/72/60/13/345726013.db2.gz BLYNBJBBKDZCFZ-JTQLQIEISA-N 0 0 208.236 1.668 10 30 BDEERN N#Cc1cc2c(Br)[nH]nc2cn1 ZINC000261356221 345799368 /nfs/dbraw/zinc/79/93/68/345799368.db2.gz TVHNEECOIWNZBA-UHFFFAOYSA-N 0 0 223.033 1.592 10 30 BDEERN Cc1cc(=O)c(C#N)c(N2CCCC2)[nH]1 ZINC000219501948 345859447 /nfs/dbraw/zinc/85/94/47/345859447.db2.gz ZNXFWRBHXWELIT-UHFFFAOYSA-N 0 0 203.245 1.155 10 30 BDEERN C=CCn1c2ccc(C#N)cc2oc1=O ZINC000220045024 345860667 /nfs/dbraw/zinc/86/06/67/345860667.db2.gz PLCAEOFWRDKYDL-UHFFFAOYSA-N 0 0 200.197 1.652 10 30 BDEERN C=CCc1c(Br)nnn1C ZINC000236079038 346189627 /nfs/dbraw/zinc/18/96/27/346189627.db2.gz DUENZQSFBJHKHC-UHFFFAOYSA-N 0 0 202.055 1.306 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12C[C@H](OC)C21CCC1 ZINC000308347708 537955227 /nfs/dbraw/zinc/95/52/27/537955227.db2.gz XXXWLJAKRAHWDA-AUTRQRHGSA-N 0 0 226.272 1.276 10 30 BDEERN N#C[C@@H](CN1CCCC1=O)C(F)(F)F ZINC000236125150 346193856 /nfs/dbraw/zinc/19/38/56/346193856.db2.gz UHXGPNLGYOHDBW-LURJTMIESA-N 0 0 206.167 1.311 10 30 BDEERN Cc1cccc(C(=O)N(C)C[C@H](C)/C(N)=N/O)c1 ZINC000042458857 179005626 /nfs/dbraw/zinc/00/56/26/179005626.db2.gz PFQBITHEXRXLGS-JTQLQIEISA-N 0 0 249.314 1.450 10 30 BDEERN N/C(=N/O)c1occc1Br ZINC000236334747 346226789 /nfs/dbraw/zinc/22/67/89/346226789.db2.gz YGUQXJTYDHBOIB-UHFFFAOYSA-N 0 0 205.011 1.137 10 30 BDEERN COc1ccc(C#CCCO)cc1OC ZINC000034420239 346279537 /nfs/dbraw/zinc/27/95/37/346279537.db2.gz BTSAKSUXEFQZCF-UHFFFAOYSA-N 0 0 206.241 1.438 10 30 BDEERN Cc1cccc(CNC(=O)[C@H](C#N)C(C)C)n1 ZINC000051576893 179086664 /nfs/dbraw/zinc/08/66/64/179086664.db2.gz MQPMGXPSBPQKFS-GFCCVEGCSA-N 0 0 231.299 1.802 10 30 BDEERN CC(=O)C[C@@H](C)n1cnc(C#N)c1C#N ZINC000164676505 346616171 /nfs/dbraw/zinc/61/61/71/346616171.db2.gz REAXVUAUEUVZPF-SSDOTTSWSA-N 0 0 202.217 1.167 10 30 BDEERN COCC1(CC(=O)N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000401381253 346662641 /nfs/dbraw/zinc/66/26/41/346662641.db2.gz ZODTVYUCQBMJRC-WDEREUQCSA-N 0 0 236.315 1.612 10 30 BDEERN C[C@]1(C(=O)/C=C/c2ccc3c(c2)OCO3)CO1 ZINC000217383108 346698785 /nfs/dbraw/zinc/69/87/85/346698785.db2.gz MDSMKHMMZRJGQI-MASHWEEQSA-N 0 0 232.235 1.787 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)[C@@H](C)O1 ZINC000601277694 347141134 /nfs/dbraw/zinc/14/11/34/347141134.db2.gz YLQNDMQXCBKTQB-LDMBFOFVSA-N 0 0 236.315 1.608 10 30 BDEERN Cc1cccc([C@@H](C#N)NCCCO)c1 ZINC000019987558 179179684 /nfs/dbraw/zinc/17/96/84/179179684.db2.gz LGZOXMPUEZVFPR-GFCCVEGCSA-N 0 0 204.273 1.532 10 30 BDEERN CCNC(=S)NN=C1CCS[C@H]1C ZINC000382104295 347299609 /nfs/dbraw/zinc/29/96/09/347299609.db2.gz HRALWQGDDUCASD-LURJTMIESA-N 0 0 217.363 1.352 10 30 BDEERN Cc1cccc2c(C#N)cc(C#N)c(=O)n12 ZINC000034161293 179209431 /nfs/dbraw/zinc/20/94/31/179209431.db2.gz QNOHQNZSHMDNMP-UHFFFAOYSA-N 0 0 209.208 1.351 10 30 BDEERN CC[N@@H+](Cc1ccccc1)C[C@@H](C)/C(N)=N/O ZINC000036678382 347435662 /nfs/dbraw/zinc/43/56/62/347435662.db2.gz FGQKXQCPPCFTHD-LLVKDONJSA-N 0 0 235.331 1.891 10 30 BDEERN N#Cc1cncnc1N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000591991469 347721412 /nfs/dbraw/zinc/72/14/12/347721412.db2.gz UFDUFJFUDJRKGW-JMJZKYOTSA-N 0 0 214.272 1.371 10 30 BDEERN CCOC(=O)c1ccc2occ(C#N)c(=O)c2c1 ZINC000195995654 347748619 /nfs/dbraw/zinc/74/86/19/347748619.db2.gz HRIKRJRMQIBSTO-UHFFFAOYSA-N 0 0 243.218 1.841 10 30 BDEERN CC[C@H](C#N)C(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000593678155 347931570 /nfs/dbraw/zinc/93/15/70/347931570.db2.gz ALTCKOJKCKVIPG-CKYFFXLPSA-N 0 0 238.331 1.856 10 30 BDEERN C#C[C@H](c1ccccc1)N1C(=O)CCC1=O ZINC000196872938 348046504 /nfs/dbraw/zinc/04/65/04/348046504.db2.gz XNVHIFVMQTUASK-LLVKDONJSA-N 0 0 213.236 1.510 10 30 BDEERN C#C[C@@H](N)c1nscc1Br ZINC000404827276 362919823 /nfs/dbraw/zinc/91/98/23/362919823.db2.gz WAEZQMGYQQIEPM-RXMQYKEDSA-N 0 0 217.091 1.539 10 30 BDEERN N#Cc1cc(F)ccc1CN1CC(O)(C2CC2)C1 ZINC000089678458 362923111 /nfs/dbraw/zinc/92/31/11/362923111.db2.gz IXQRHVGQGDVJBS-UHFFFAOYSA-N 0 0 246.285 1.654 10 30 BDEERN N#Cc1cnnc(N2C[C@H]3CCC[C@H]32)c1 ZINC000596133214 348447185 /nfs/dbraw/zinc/44/71/85/348447185.db2.gz FKXXXFVYIPUPIH-NXEZZACHSA-N 0 0 200.245 1.337 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(C#N)C1 ZINC000205162367 348460628 /nfs/dbraw/zinc/46/06/28/348460628.db2.gz USPTWTHJMZOWBA-LDYMZIIASA-N 0 0 208.261 1.767 10 30 BDEERN N#Cc1cccnc1NC1CC(CO)C1 ZINC000596566624 348580872 /nfs/dbraw/zinc/58/08/72/348580872.db2.gz GQTYABSKIYMSRY-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN Cc1cc(NC[C@@H]2CC(=O)N(C)C2)cc(C#N)n1 ZINC000596491116 348560546 /nfs/dbraw/zinc/56/05/46/348560546.db2.gz PEDVRTOUYOFCJR-JTQLQIEISA-N 0 0 244.298 1.152 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000597339730 348720559 /nfs/dbraw/zinc/72/05/59/348720559.db2.gz NETABEMBYWZELI-LDMBFOFVSA-N 0 0 218.300 1.841 10 30 BDEERN CC[C@@H](C#N)n1cc(N)cc1C(=O)OC ZINC000725248947 538017710 /nfs/dbraw/zinc/01/77/10/538017710.db2.gz QTFXVKVYZKLWPO-QMMMGPOBSA-N 0 0 207.233 1.332 10 30 BDEERN C[C@@H](C#N)n1cc(N)cc(Br)c1=O ZINC000725249184 538019857 /nfs/dbraw/zinc/01/98/57/538019857.db2.gz WKNCGESUXVZWIF-YFKPBYRVSA-N 0 0 242.076 1.278 10 30 BDEERN C[C@@H](C=O)Sc1ccc(S(C)(=O)=O)cc1 ZINC000616573512 349071312 /nfs/dbraw/zinc/07/13/12/349071312.db2.gz SBILYPBQHHLTHF-QMMMGPOBSA-N 0 0 244.337 1.770 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCOC[C@@H]2O)c(F)c1 ZINC000599176072 349104252 /nfs/dbraw/zinc/10/42/52/349104252.db2.gz IYVFOIFVIOQFDN-NEPJUHHUSA-N 0 0 236.246 1.259 10 30 BDEERN C=CCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000129178462 490266973 /nfs/dbraw/zinc/26/69/73/490266973.db2.gz ZJVJKUUDJBFUPB-UWVGGRQHSA-N 0 0 233.333 1.002 10 30 BDEERN C[C@@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235303491 191003407 /nfs/dbraw/zinc/00/34/07/191003407.db2.gz SJYFAPMTCRGKHI-RQJHMYQMSA-N 0 0 218.216 1.682 10 30 BDEERN COC(=O)Cc1ccc(C#CCCCO)cc1 ZINC000039187111 350113421 /nfs/dbraw/zinc/11/34/21/350113421.db2.gz JOVUEIAEAVZNKB-UHFFFAOYSA-N 0 0 232.279 1.526 10 30 BDEERN N#CCN1C(=O)CC(c2ccccc2)CC1=O ZINC000218466357 350093997 /nfs/dbraw/zinc/09/39/97/350093997.db2.gz HKCRXUWARGBBCQ-UHFFFAOYSA-N 0 0 228.251 1.443 10 30 BDEERN C[C@@H](COS(C)(=O)=O)OCc1ccccc1 ZINC000039428030 350116267 /nfs/dbraw/zinc/11/62/67/350116267.db2.gz YCEAJXDWFOTKMR-JTQLQIEISA-N 0 0 244.312 1.568 10 30 BDEERN Cc1nc2c(C#N)cnn2c(Cl)c1C ZINC000071475556 180062788 /nfs/dbraw/zinc/06/27/88/180062788.db2.gz RGYOIUMWONVUDZ-UHFFFAOYSA-N 0 0 206.636 1.871 10 30 BDEERN C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C=O ZINC000034310010 259410749 /nfs/dbraw/zinc/41/07/49/259410749.db2.gz KDDCJBFJUBOMOR-DTWKUNHWSA-N 0 0 243.303 1.946 10 30 BDEERN C(O[C@H]1CCCC[C@@H]1OC[C@H]1CO1)[C@H]1CO1 ZINC000100354636 191063039 /nfs/dbraw/zinc/06/30/39/191063039.db2.gz NOYXQFBTCCSKQG-WYUUTHIRSA-N 0 0 228.288 1.128 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@]1(CC)COC ZINC000212099709 538067312 /nfs/dbraw/zinc/06/73/12/538067312.db2.gz KJCMYIKKVNOQFH-NEPJUHHUSA-N 0 0 230.304 1.914 10 30 BDEERN Cc1nccc(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000054825885 180191784 /nfs/dbraw/zinc/19/17/84/180191784.db2.gz MJKAJFAFKYYSDM-ZYHUDNBSSA-N 0 0 216.288 1.567 10 30 BDEERN N#Cc1ccnc(NCC[C@@H]2CCCO2)c1 ZINC000038097463 350305761 /nfs/dbraw/zinc/30/57/61/350305761.db2.gz JZBBTMQCMNZLHN-NSHDSACASA-N 0 0 217.272 1.934 10 30 BDEERN Cc1ncn(-c2ccc(C#N)cc2N)c1C ZINC000051925443 180286249 /nfs/dbraw/zinc/28/62/49/180286249.db2.gz RNUPJJZIWHPICP-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN Cc1nn(-c2ccc(Cl)nn2)c(N)c1C#N ZINC000080170614 180329651 /nfs/dbraw/zinc/32/96/51/180329651.db2.gz KPKHNDTVUNZKQV-UHFFFAOYSA-N 0 0 234.650 1.078 10 30 BDEERN Cc1nn(-c2ccccc2C#N)c(C)c1N ZINC000040516624 180330712 /nfs/dbraw/zinc/33/07/12/180330712.db2.gz FUBUPVKILGZBLJ-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN CCN(CC)[C@@H](C#N)CNC(=O)OC(C)(C)C ZINC000226223886 350408613 /nfs/dbraw/zinc/40/86/13/350408613.db2.gz ZQSJBHDSPRJKEK-JTQLQIEISA-N 0 0 241.335 1.745 10 30 BDEERN Cc1nn(C)c(NCCc2ccncc2)c1C#N ZINC000111349943 180358568 /nfs/dbraw/zinc/35/85/68/180358568.db2.gz PPFYONXOGPZRBP-UHFFFAOYSA-N 0 0 241.298 1.650 10 30 BDEERN N#Cc1cccc([C@@H]2COCCN(C(N)=O)C2)c1 ZINC000616592311 350450950 /nfs/dbraw/zinc/45/09/50/350450950.db2.gz CWHHNVCWDLYJEY-LBPRGKRZSA-N 0 0 245.282 1.053 10 30 BDEERN CC#CCC(=O)c1ccc(OC)cc1N ZINC000226802641 350456160 /nfs/dbraw/zinc/45/61/60/350456160.db2.gz SBQVZPZKFFHZOQ-UHFFFAOYSA-N 0 0 203.241 1.874 10 30 BDEERN C#CCn1cc(CC=O)c(-c2ccsc2)n1 ZINC000409437176 350480460 /nfs/dbraw/zinc/48/04/60/350480460.db2.gz FCUMSLPILHTVAO-UHFFFAOYSA-N 0 0 230.292 1.986 10 30 BDEERN C=CCC[C@@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000320149135 350520766 /nfs/dbraw/zinc/52/07/66/350520766.db2.gz CPLMDIRAQCEVCE-USZNOCQGSA-N 0 0 223.316 1.476 10 30 BDEERN Cn1cncc1CN[C@H]1CCCC[C@@H]1C#N ZINC000388392568 350582738 /nfs/dbraw/zinc/58/27/38/350582738.db2.gz DEXLMFDBTNGZHY-PWSUYJOCSA-N 0 0 218.304 1.592 10 30 BDEERN N#Cc1ccc([C@H]2CCCN(C(N)=O)C2)cc1 ZINC000616620676 350945269 /nfs/dbraw/zinc/94/52/69/350945269.db2.gz KCMCMZQAGKSPAA-LBPRGKRZSA-N 0 0 229.283 1.816 10 30 BDEERN C[C@@H]1CC(=O)C=C(Cc2cn(C)nn2)C1 ZINC000306810789 351078772 /nfs/dbraw/zinc/07/87/72/351078772.db2.gz VGGLMLJPRZLWIY-QMMMGPOBSA-N 0 0 205.261 1.283 10 30 BDEERN C=CCC[C@H](CO)N1C(=O)c2ccccc2C1=O ZINC000306820248 351090150 /nfs/dbraw/zinc/09/01/50/351090150.db2.gz ILVOIDAAJIKTBC-SNVBAGLBSA-N 0 0 245.278 1.610 10 30 BDEERN N#Cc1ccc([C@@H]2COCCN2C(N)=O)cc1 ZINC000616642312 351153777 /nfs/dbraw/zinc/15/37/77/351153777.db2.gz HOHJZZMXVXQQQT-NSHDSACASA-N 0 0 231.255 1.010 10 30 BDEERN CC(=O)N1CCCO[C@@H](c2cccc(C#N)c2)C1 ZINC000616655370 351193002 /nfs/dbraw/zinc/19/30/02/351193002.db2.gz YCFSXRPAQAKBKM-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN CCc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)n(C)n1 ZINC000090126277 363013693 /nfs/dbraw/zinc/01/36/93/363013693.db2.gz WEDPTGBIGWCIAC-GXSJLCMTSA-N 0 0 246.314 1.405 10 30 BDEERN CC1(C)C[C@](O)(CCC=O)C(C)(C)O1 ZINC000306822628 351128918 /nfs/dbraw/zinc/12/89/18/351128918.db2.gz NNTLGUGEMTUNNJ-LLVKDONJSA-N 0 0 200.278 1.674 10 30 BDEERN C[C@@H](CC#N)N(C)c1ccnc(Cl)n1 ZINC000063097662 351140667 /nfs/dbraw/zinc/14/06/67/351140667.db2.gz PVSGJIVNCLSGHG-ZETCQYMHSA-N 0 0 210.668 1.868 10 30 BDEERN CC(=O)N1CCOCC[C@@H]1c1ccccc1C#N ZINC000616656523 351203365 /nfs/dbraw/zinc/20/33/65/351203365.db2.gz CPJCJZVYEPYUPY-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN CC(=O)N1CCO[C@H](c2cccc(C#N)c2)CC1 ZINC000616665621 351223527 /nfs/dbraw/zinc/22/35/27/351223527.db2.gz OTEKYSHZFNKDOR-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CC(=O)N1CCO[C@@H](c2cccc(C#N)c2)CC1 ZINC000616666337 351226402 /nfs/dbraw/zinc/22/64/02/351226402.db2.gz OTEKYSHZFNKDOR-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN C=CCN(CC=C)Cc1c(C)nn(C)c1OC ZINC000158135241 166334187 /nfs/dbraw/zinc/33/41/87/166334187.db2.gz NFZPXQRHPKMBNH-UHFFFAOYSA-N 0 0 235.331 1.911 10 30 BDEERN CC1=CCN(c2nccc(C#N)n2)CC1 ZINC000231906337 351455365 /nfs/dbraw/zinc/45/53/65/351455365.db2.gz DEFWPXMBPSPERY-UHFFFAOYSA-N 0 0 200.245 1.505 10 30 BDEERN C#C[C@H]([NH3+])c1ccncc1Br ZINC000307152702 351505991 /nfs/dbraw/zinc/50/59/91/351505991.db2.gz AGIDWKCYXCKJHU-QMMMGPOBSA-N 0 0 211.062 1.477 10 30 BDEERN N#CCCC[N@@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000088022534 351511532 /nfs/dbraw/zinc/51/15/32/351511532.db2.gz NRPLPJNXJUTIPY-STQMWFEESA-N 0 0 222.332 1.917 10 30 BDEERN O=C[C@@H]1CCCCN1Cc1csnn1 ZINC000307227952 351672257 /nfs/dbraw/zinc/67/22/57/351672257.db2.gz GINWUNSITIMCST-VIFPVBQESA-N 0 0 211.290 1.092 10 30 BDEERN C[C@@H]1C[C@H](NC(=O)C#CBr)[C@@H](C)O1 ZINC000307253124 351783947 /nfs/dbraw/zinc/78/39/47/351783947.db2.gz UPRDMQRSUNVJOZ-PRJMDXOYSA-N 0 0 246.104 1.024 10 30 BDEERN Cn1cc(COc2ccc(N)cc2C#N)cn1 ZINC000050530912 180653579 /nfs/dbraw/zinc/65/35/79/180653579.db2.gz XJRDYCGWOUZPFP-UHFFFAOYSA-N 0 0 228.255 1.453 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@](C#N)(CO)C1 ZINC000307281898 351845277 /nfs/dbraw/zinc/84/52/77/351845277.db2.gz HYHLNEMZYSJADY-NSHDSACASA-N 0 0 226.276 1.129 10 30 BDEERN CC(C)(C#N)C(=O)N1CCC[C@@H]1CCCO ZINC000052763709 187610459 /nfs/dbraw/zinc/61/04/59/187610459.db2.gz DYZQUMBWBZHULG-SNVBAGLBSA-N 0 0 224.304 1.300 10 30 BDEERN CC(=O)C=C(N)C(Cl)(Cl)Cl ZINC000101436459 187630645 /nfs/dbraw/zinc/63/06/45/187630645.db2.gz DMGBOMKMFFQFTM-DUXPYHPUSA-N 0 0 202.468 1.788 10 30 BDEERN C[C@H](Nc1ccc(Cl)cc1C#N)C(N)=O ZINC000052857069 187640683 /nfs/dbraw/zinc/64/06/83/187640683.db2.gz JPMCMXHGABIDAK-LURJTMIESA-N 0 0 223.663 1.497 10 30 BDEERN N#Cc1ccccc1C(=O)N1CCOCC1 ZINC000022003973 187664998 /nfs/dbraw/zinc/66/49/98/187664998.db2.gz HBZLTHLMGMZUSJ-UHFFFAOYSA-N 0 0 216.240 1.031 10 30 BDEERN C=CC[C@]1(O)c2ccc(CC)cc2NC1=O ZINC000015042432 187712659 /nfs/dbraw/zinc/71/26/59/187712659.db2.gz NEZJHFJISLMKMV-ZDUSSCGKSA-N 0 0 217.268 1.965 10 30 BDEERN COC(=O)c1c(O)cc(Cl)cc1C#N ZINC000307432775 352594873 /nfs/dbraw/zinc/59/48/73/352594873.db2.gz YUKUQLBIKOSLGI-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN Cc1cc(C)c(CNC(=O)CS)cn1 ZINC000307466995 352616164 /nfs/dbraw/zinc/61/61/64/352616164.db2.gz KMHLGBOZJVZPMA-UHFFFAOYSA-N 0 0 210.302 1.244 10 30 BDEERN C#CC(=O)Nc1cccnc1Br ZINC000232454742 352680020 /nfs/dbraw/zinc/68/00/20/352680020.db2.gz UVUVZXNDOZCTTJ-UHFFFAOYSA-N 0 0 225.045 1.416 10 30 BDEERN Cn1cnnc1CCNc1ccc(F)cc1C#N ZINC000104230362 180793407 /nfs/dbraw/zinc/79/34/07/180793407.db2.gz JAZCSUICZRFKSF-UHFFFAOYSA-N 0 0 245.261 1.480 10 30 BDEERN O=C[C@]1(CC2CCC2)CCS(=O)(=O)C1 ZINC000306468878 353017395 /nfs/dbraw/zinc/01/73/95/353017395.db2.gz OJIOMBHSYVQKIE-SNVBAGLBSA-N 0 0 216.302 1.180 10 30 BDEERN O=S1(=O)C[C@@H](S)c2ccccc21 ZINC000307748792 353126101 /nfs/dbraw/zinc/12/61/01/353126101.db2.gz DDSNNDJGTIEVSH-SSDOTTSWSA-N 0 0 200.284 1.445 10 30 BDEERN CC#CC[C@@H](NN)c1ncccc1Cl ZINC000232558227 353129292 /nfs/dbraw/zinc/12/92/92/353129292.db2.gz WFWUXELSPITDIJ-SECBINFHSA-N 0 0 209.680 1.653 10 30 BDEERN C/C=C/C(=O)c1c(Br)cnn1C ZINC000232560418 353133965 /nfs/dbraw/zinc/13/39/65/353133965.db2.gz ZEAAXYQMYFHHLE-ONEGZZNKSA-N 0 0 229.077 1.941 10 30 BDEERN O=C[C@]1([C@@H]2CCSC2)CCCOC1 ZINC000405266530 353153714 /nfs/dbraw/zinc/15/37/14/353153714.db2.gz RMXISRCWAMKVJH-NXEZZACHSA-N 0 0 200.303 1.735 10 30 BDEERN Cn1nnnc1Sc1ccc(C#N)cc1 ZINC000019867934 180877121 /nfs/dbraw/zinc/87/71/21/180877121.db2.gz MHOZLECMOJHPJS-UHFFFAOYSA-N 0 0 217.257 1.233 10 30 BDEERN C=CCN(C)C(=O)[C@H](NC(=O)OC)C(C)C ZINC000161386141 353280818 /nfs/dbraw/zinc/28/08/18/353280818.db2.gz SOTVQKCBBIDZJW-SECBINFHSA-N 0 0 228.292 1.011 10 30 BDEERN C#Cc1cccc(NCC(=O)NC(C)C)c1 ZINC000020034398 188232201 /nfs/dbraw/zinc/23/22/01/188232201.db2.gz OKVKDTOPYGVSJE-UHFFFAOYSA-N 0 0 216.284 1.604 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)O1 ZINC000251759025 353287764 /nfs/dbraw/zinc/28/77/64/353287764.db2.gz KCDAYZDBRLVQAC-CHWFTXMASA-N 0 0 222.288 1.362 10 30 BDEERN C=CCSCCNC(=O)[C@@H](C)COC ZINC000171535191 188251456 /nfs/dbraw/zinc/25/14/56/188251456.db2.gz OMUDKRLXJBLCBU-VIFPVBQESA-N 0 0 217.334 1.304 10 30 BDEERN C#CCN(CC#C)Cc1nnc(C(C)C)n1C ZINC000174525230 188251979 /nfs/dbraw/zinc/25/19/79/188251979.db2.gz AXTAGTXJQGLOCR-UHFFFAOYSA-N 0 0 230.315 1.007 10 30 BDEERN N#CCCNC(=O)c1ccc(Cl)c(N)c1 ZINC000036667413 188278669 /nfs/dbraw/zinc/27/86/69/188278669.db2.gz XAELWQYOIVXEJI-UHFFFAOYSA-N 0 0 223.663 1.566 10 30 BDEERN N#C[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 ZINC000011894496 188279239 /nfs/dbraw/zinc/27/92/39/188279239.db2.gz FXWUPSQVTARPTB-ZETCQYMHSA-N 0 0 222.194 1.841 10 30 BDEERN CC(=O)OCC1=CC(=O)c2ccccc2C1=O ZINC000013558334 188280216 /nfs/dbraw/zinc/28/02/16/188280216.db2.gz LVANOIBITFYTLA-UHFFFAOYSA-N 0 0 230.219 1.555 10 30 BDEERN N#Cc1ccc(Oc2ccccc2C(N)=O)nc1 ZINC000019430916 188280390 /nfs/dbraw/zinc/28/03/90/188280390.db2.gz MHSOJRJZPKZRPL-UHFFFAOYSA-N 0 0 239.234 1.844 10 30 BDEERN CC(=NNc1nc(C)cc(=O)[nH]1)c1cccs1 ZINC000038365250 188283296 /nfs/dbraw/zinc/28/32/96/188283296.db2.gz HPQNLHILPBWMGB-ZSOIEALJSA-N 0 0 248.311 1.976 10 30 BDEERN CCc1ncc(CC(=O)OC)cc1CC#N ZINC000039102070 188283476 /nfs/dbraw/zinc/28/34/76/188283476.db2.gz BIATVTLGLHQRKF-UHFFFAOYSA-N 0 0 218.256 1.426 10 30 BDEERN C/C(=N\O)c1ccc(OC[C@H](C)O)cc1 ZINC000037688049 188286810 /nfs/dbraw/zinc/28/68/10/188286810.db2.gz OMQKKLABMWAZEP-IJTFOSHNSA-N 0 0 209.245 1.644 10 30 BDEERN N#Cc1ccc(-c2ncccc2C#N)nc1 ZINC000072204350 188288652 /nfs/dbraw/zinc/28/86/52/188288652.db2.gz OPMVVEKKJKQTGE-UHFFFAOYSA-N 0 0 206.208 1.887 10 30 BDEERN CCc1cc(C#N)cc(C(=O)OC)c1N ZINC000039085345 188290859 /nfs/dbraw/zinc/29/08/59/188290859.db2.gz YSAYXPJHLLFXOG-UHFFFAOYSA-N 0 0 204.229 1.489 10 30 BDEERN CC(C)N(CCCO)c1ncc(N)cc1C#N ZINC000042500092 188293504 /nfs/dbraw/zinc/29/35/04/188293504.db2.gz KGGXYVFODRVZNK-UHFFFAOYSA-N 0 0 234.303 1.133 10 30 BDEERN CCC[C@H](C#N)C(=O)N1CCC(OC)CC1 ZINC000044822554 188296624 /nfs/dbraw/zinc/29/66/24/188296624.db2.gz ZXWAPEYGYRHING-SNVBAGLBSA-N 0 0 224.304 1.564 10 30 BDEERN C#CCOc1ccc2c(=O)ccoc2c1 ZINC000084690071 188297238 /nfs/dbraw/zinc/29/72/38/188297238.db2.gz YTIFOJMYHBDZSI-UHFFFAOYSA-N 0 0 200.193 1.805 10 30 BDEERN N#C[C@]1(NCCCO)CCCc2sccc21 ZINC000061329973 188302285 /nfs/dbraw/zinc/30/22/85/188302285.db2.gz WNHBDALBOVQIFS-GFCCVEGCSA-N 0 0 236.340 1.775 10 30 BDEERN CC(=O)Nc1ccc(-n2ccnc2)c(C#N)c1 ZINC000058824022 188302630 /nfs/dbraw/zinc/30/26/30/188302630.db2.gz NIADPFAMTYUPDU-UHFFFAOYSA-N 0 0 226.239 1.702 10 30 BDEERN Cc1cnc(SCC[C@H](N)C#N)nc1 ZINC000062457722 188303732 /nfs/dbraw/zinc/30/37/32/188303732.db2.gz BCPBZLDDBAXAKY-QMMMGPOBSA-N 0 0 208.290 1.118 10 30 BDEERN CC(C)N1CC[C@@](C#N)(NC2CCCC2)C1 ZINC000095499521 188320720 /nfs/dbraw/zinc/32/07/20/188320720.db2.gz KWTHOFOUOYSCJN-ZDUSSCGKSA-N 0 0 221.348 1.895 10 30 BDEERN CC(=O)/C=C\S(=O)(=O)c1ccccc1 ZINC000095935635 188321168 /nfs/dbraw/zinc/32/11/68/188321168.db2.gz ZRUYZFZASADROY-FPLPWBNLSA-N 0 0 210.254 1.563 10 30 BDEERN CN[C@@H](C#N)c1ccc(Br)cn1 ZINC000129870899 353337628 /nfs/dbraw/zinc/33/76/28/353337628.db2.gz DEHUGHOLDBXERI-QMMMGPOBSA-N 0 0 226.077 1.628 10 30 BDEERN CN(C)c1cc(C#N)c(OC2CC2)cn1 ZINC000095734997 188320453 /nfs/dbraw/zinc/32/04/53/188320453.db2.gz XMZDKFMEXORRGU-UHFFFAOYSA-N 0 0 203.245 1.560 10 30 BDEERN CC(C)[C@@H](S)C(=O)NC1(C)CCC1 ZINC000232758828 353366222 /nfs/dbraw/zinc/36/62/22/353366222.db2.gz QLFHLMXDCBHRRQ-MRVPVSSYSA-N 0 0 201.335 2.000 10 30 BDEERN N#CCCC(CC#N)(CCC#N)[N+](=O)[O-] ZINC000021984500 188355312 /nfs/dbraw/zinc/35/53/12/188355312.db2.gz UESPPTPXOZHDHY-UHFFFAOYSA-N 0 0 206.205 1.523 10 30 BDEERN CC#CCNC(=O)N(C)[C@@H](C)c1cnn(C)c1 ZINC000180858993 353410841 /nfs/dbraw/zinc/41/08/41/353410841.db2.gz JXJFSXRHPHBJDY-JTQLQIEISA-N 0 0 234.303 1.146 10 30 BDEERN C#CCCN1c2ccc(CC)cc2C(=O)C1=O ZINC000042105306 188397410 /nfs/dbraw/zinc/39/74/10/188397410.db2.gz SRUFHDIIHBHVIM-UHFFFAOYSA-N 0 0 227.263 1.802 10 30 BDEERN C#CCCCC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000192056456 353533881 /nfs/dbraw/zinc/53/38/81/353533881.db2.gz GVNDOFUBDMSPSI-CYBMUJFWSA-N 0 0 245.326 1.887 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@@H]1CCOc2ccccc21 ZINC000186127642 353867807 /nfs/dbraw/zinc/86/78/07/353867807.db2.gz RRVHVHISKLFLSS-CMPLNLGQSA-N 0 0 244.294 1.831 10 30 BDEERN N#CC(=O)Cc1nc2ccccc2s1 ZINC000100298071 181026497 /nfs/dbraw/zinc/02/64/97/181026497.db2.gz PBRGHROIGHNZGD-UHFFFAOYSA-N 0 0 202.238 1.931 10 30 BDEERN N#CCCCC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000408234676 181035233 /nfs/dbraw/zinc/03/52/33/181035233.db2.gz DVHJEQHEWPVUJS-AXFHLTTASA-N 0 0 222.288 1.364 10 30 BDEERN N#CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000100229282 181036136 /nfs/dbraw/zinc/03/61/36/181036136.db2.gz FYFDHUZBWVWFHR-NXEZZACHSA-N 0 0 218.256 1.241 10 30 BDEERN N#CCCCN1C(=O)c2cccc(N)c2C1=O ZINC000019400260 181036197 /nfs/dbraw/zinc/03/61/97/181036197.db2.gz SBXIQJADTOBKKE-UHFFFAOYSA-N 0 0 229.239 1.169 10 30 BDEERN N#CCCN(C(=O)c1ccc([N+](=O)[O-])o1)C1CC1 ZINC000042359363 181037457 /nfs/dbraw/zinc/03/74/57/181037457.db2.gz MRLBNADKJBDUPK-UHFFFAOYSA-N 0 0 249.226 1.706 10 30 BDEERN N#CCCn1c(Br)cccc1=O ZINC000057835578 181038978 /nfs/dbraw/zinc/03/89/78/181038978.db2.gz JUOKXSQZNGTILU-UHFFFAOYSA-N 0 0 227.061 1.524 10 30 BDEERN N#CCN(CC#N)[C@@H]1CCCCC[C@@H]1C#N ZINC000037145989 181040538 /nfs/dbraw/zinc/04/05/38/181040538.db2.gz RZYQUNIRNNVRFF-VXGBXAGGSA-N 0 0 216.288 1.808 10 30 BDEERN N#CCN(CC#N)Cc1cccc(N)c1 ZINC000019385134 181040555 /nfs/dbraw/zinc/04/05/55/181040555.db2.gz RTGYRSFOPLJXGU-UHFFFAOYSA-N 0 0 200.245 1.118 10 30 BDEERN N#CCc1noc(Cc2ccc(F)cc2)n1 ZINC000071519923 181050343 /nfs/dbraw/zinc/05/03/43/181050343.db2.gz QXXYKLUPQTZILF-UHFFFAOYSA-N 0 0 217.203 1.866 10 30 BDEERN N#CCn1cc(Br)ccc1=O ZINC000033513360 181051974 /nfs/dbraw/zinc/05/19/74/181051974.db2.gz RPYTUGXJLQZESU-UHFFFAOYSA-N 0 0 213.034 1.134 10 30 BDEERN N#C[C@@H](NC[C@@H]1CCCO1)c1cccc(O)c1 ZINC000037940090 181057331 /nfs/dbraw/zinc/05/73/31/181057331.db2.gz ZFHDYWNKLSNFDB-QWHCGFSZSA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@@H](C1CCCCC1)N1C(=O)CCC1=O ZINC000040222303 181054721 /nfs/dbraw/zinc/05/47/21/181054721.db2.gz WCFHZJOKQLGGLZ-JTQLQIEISA-N 0 0 220.272 1.608 10 30 BDEERN N#C[C@@H](N)CCn1ncc2ccccc21 ZINC000062440821 181055933 /nfs/dbraw/zinc/05/59/33/181055933.db2.gz HXQXJQLUIXZDDH-JTQLQIEISA-N 0 0 200.245 1.277 10 30 BDEERN N#C[C@@H](Cc1ccccc1)C(=O)N1CCCC1 ZINC000044808613 181055990 /nfs/dbraw/zinc/05/59/90/181055990.db2.gz AUNVUFXDDVFABQ-CYBMUJFWSA-N 0 0 228.295 1.991 10 30 BDEERN N#C[C@@H](NC(=O)c1cn[nH]c1)c1ccccc1 ZINC000062777511 181056302 /nfs/dbraw/zinc/05/63/02/181056302.db2.gz FMJJOLMPTQPZCL-LLVKDONJSA-N 0 0 226.239 1.404 10 30 BDEERN N#C[C@@H](N)c1cc(Cl)c2c(c1)OCCO2 ZINC000036805048 181056312 /nfs/dbraw/zinc/05/63/12/181056312.db2.gz KQUFXVMIKNGEBX-MRVPVSSYSA-N 0 0 224.647 1.635 10 30 BDEERN N#C[C@@H](N)CSc1cc(F)ccc1F ZINC000045365868 181056711 /nfs/dbraw/zinc/05/67/11/181056711.db2.gz MMOSZNFSUWHWLC-SSDOTTSWSA-N 0 0 214.240 1.908 10 30 BDEERN N#C[C@H](NCCO)c1cccc2ccccc21 ZINC000053707853 181065555 /nfs/dbraw/zinc/06/55/55/181065555.db2.gz WCBBOGUEOYRRGV-AWEZNQCLSA-N 0 0 226.279 1.986 10 30 BDEERN N#C[C@H](NCC(F)(F)F)c1cccnc1 ZINC000037971084 181065579 /nfs/dbraw/zinc/06/55/79/181065579.db2.gz VNRGFLTVWRVFPC-QMMMGPOBSA-N 0 0 215.178 1.798 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CCCC1 ZINC000061889177 181059489 /nfs/dbraw/zinc/05/94/89/181059489.db2.gz OFSYQTQUDLYIRG-WDEREUQCSA-N 0 0 206.289 1.985 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1N1C(=O)CC2(CCCC2)C1=O ZINC000061890005 181060145 /nfs/dbraw/zinc/06/01/45/181060145.db2.gz DSGYBWGUIYFCGP-QWRGUYRKSA-N 0 0 246.310 1.998 10 30 BDEERN N#C[C@@H]1CCC[C@H]1n1ccc([N+](=O)[O-])n1 ZINC000043639532 181060789 /nfs/dbraw/zinc/06/07/89/181060789.db2.gz HVLOXYLHXJQCCP-JGVFFNPUSA-N 0 0 206.205 1.656 10 30 BDEERN N#Cc1c(-c2cccc(Cl)c2)no[n+]1[O-] ZINC000013831315 181071337 /nfs/dbraw/zinc/07/13/37/181071337.db2.gz ZKDXXWGDZXOWRP-UHFFFAOYSA-N 0 0 221.603 1.500 10 30 BDEERN N#Cc1c(F)nccc1I ZINC000098179561 181077553 /nfs/dbraw/zinc/07/75/53/181077553.db2.gz UKXUIRBVVJLNNV-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN N#Cc1c(N)nn(-c2ccccc2)c1Cl ZINC000082287315 181077701 /nfs/dbraw/zinc/07/77/01/181077701.db2.gz GJAKJEXLQFFQIJ-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN N#Cc1c2c(sc1N1CCCC1=O)C[NH2+]CC2 ZINC000071187299 181078403 /nfs/dbraw/zinc/07/84/03/181078403.db2.gz NAMRLIPYMGRMFP-UHFFFAOYSA-N 0 0 247.323 1.392 10 30 BDEERN N#Cc1cc(Br)sc1NC(N)=O ZINC000066331953 181082941 /nfs/dbraw/zinc/08/29/41/181082941.db2.gz QGRRKDRTTJFCEW-UHFFFAOYSA-N 0 0 246.089 1.873 10 30 BDEERN N#Cc1cc(F)ccc1O[C@H]1CCOC1 ZINC000104366400 181088542 /nfs/dbraw/zinc/08/85/42/181088542.db2.gz DXNWMCNIGMSHPR-JTQLQIEISA-N 0 0 207.204 1.865 10 30 BDEERN N#Cc1ccc(-c2cc(C#N)ccn2)nc1 ZINC000072204355 181094079 /nfs/dbraw/zinc/09/40/79/181094079.db2.gz UGFNIRYXORJJED-UHFFFAOYSA-N 0 0 206.208 1.887 10 30 BDEERN N#Cc1cc(N)cnc1-n1nnc2ccccc21 ZINC000037759221 181088989 /nfs/dbraw/zinc/08/89/89/181088989.db2.gz TZNUTZCCKYCUPK-UHFFFAOYSA-N 0 0 236.238 1.269 10 30 BDEERN N#Cc1cc(N)ccc1Oc1ncccn1 ZINC000042410865 181089547 /nfs/dbraw/zinc/08/95/47/181089547.db2.gz XBOKZQRCRRZIFU-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1cc(O)c(N)cc1C(F)(F)F ZINC000040437576 181091843 /nfs/dbraw/zinc/09/18/43/181091843.db2.gz GCZQFHANUVAPCO-UHFFFAOYSA-N 0 0 202.135 1.865 10 30 BDEERN N#Cc1ccc(F)c(CSC[C@@H](O)CO)c1 ZINC000086659537 181113330 /nfs/dbraw/zinc/11/33/30/181113330.db2.gz VJHPCXKPXXAUPR-JTQLQIEISA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(N)cc1I ZINC000034434510 181113872 /nfs/dbraw/zinc/11/38/72/181113872.db2.gz LEKGTXAVSVFRRJ-UHFFFAOYSA-N 0 0 244.035 1.745 10 30 BDEERN N#Cc1ccc(F)c(Cn2cc(N)ccc2=O)c1 ZINC000019282255 181113996 /nfs/dbraw/zinc/11/39/96/181113996.db2.gz NEOPWZHVAGFVQV-UHFFFAOYSA-N 0 0 243.241 1.490 10 30 BDEERN N#Cc1ccc(F)c(Cn2ccc(N)n2)c1 ZINC000037418748 181114068 /nfs/dbraw/zinc/11/40/68/181114068.db2.gz SEPNPNCIMVFUSD-UHFFFAOYSA-N 0 0 216.219 1.524 10 30 BDEERN N#Cc1ccc(N2C(=O)CCC2=O)cc1 ZINC000019519581 181114320 /nfs/dbraw/zinc/11/43/20/181114320.db2.gz ZERZCYHGQUPSEU-UHFFFAOYSA-N 0 0 200.197 1.212 10 30 BDEERN N#Cc1ccc(NC2(CO)CCCC2)c(N)c1 ZINC000053045301 181119165 /nfs/dbraw/zinc/11/91/65/181119165.db2.gz UZAJXZGGFPOFJV-UHFFFAOYSA-N 0 0 231.299 1.857 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCC[C@@H]2O)cc1 ZINC000037689914 181125002 /nfs/dbraw/zinc/12/50/02/181125002.db2.gz ADFZBTDUKAPQFW-NEPJUHHUSA-N 0 0 202.257 1.884 10 30 BDEERN N#Cc1ccc(N[C@H]2CCCCC[C@H]2CO)nn1 ZINC000301909363 181125621 /nfs/dbraw/zinc/12/56/21/181125621.db2.gz BASBANVGKOJZEX-JQWIXIFHSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1ccc2c(c1)CN[C@H](C(F)F)C2 ZINC000013686965 181132365 /nfs/dbraw/zinc/13/23/65/181132365.db2.gz OMLXOFVFPCUMJN-JTQLQIEISA-N 0 0 208.211 1.838 10 30 BDEERN N#Cc1cccc(C(=O)NC[C@@H]2CCC[C@@H]2O)c1 ZINC000089163592 181135447 /nfs/dbraw/zinc/13/54/47/181135447.db2.gz CFCAPGUNPOVBIE-STQMWFEESA-N 0 0 244.294 1.449 10 30 BDEERN N#Cc1cccc(O[C@@H]2CCCCNC2=O)c1 ZINC000019814490 181142989 /nfs/dbraw/zinc/14/29/89/181142989.db2.gz OAVBHTIBIDDHJA-GFCCVEGCSA-N 0 0 230.267 1.606 10 30 BDEERN C=CCNC(=S)N/N=C(/C)c1ccncc1 ZINC000033591842 166394589 /nfs/dbraw/zinc/39/45/89/166394589.db2.gz NLKXMGFLNFBUEC-ZROIWOOFSA-N 0 0 234.328 1.456 10 30 BDEERN N#Cc1ccccc1C[C@H]1COCC[C@@H]1O ZINC000095078346 181147356 /nfs/dbraw/zinc/14/73/56/181147356.db2.gz RVRRIJVEYCKICG-STQMWFEESA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1ccccc1N[C@@H]1CCC[C@@H]1O ZINC000037689878 181148808 /nfs/dbraw/zinc/14/88/08/181148808.db2.gz NGKCSXOGZDMTTB-NEPJUHHUSA-N 0 0 202.257 1.884 10 30 BDEERN N#Cc1cccnc1C(=O)C(F)(F)F ZINC000075855090 181150638 /nfs/dbraw/zinc/15/06/38/181150638.db2.gz DMFYTBVBQULMNU-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN C=C[C@@H](C(=O)OC)N1CCS[C@@H](C)C1 ZINC000301046951 363381288 /nfs/dbraw/zinc/38/12/88/363381288.db2.gz PCIDOMRRZNQEJS-IUCAKERBSA-N 0 0 215.318 1.151 10 30 BDEERN N#Cc1cnc(Nc2ccnc(N)n2)s1 ZINC000028570675 181163933 /nfs/dbraw/zinc/16/39/33/181163933.db2.gz UDEOWBLYNNRBDI-UHFFFAOYSA-N 0 0 218.245 1.131 10 30 BDEERN N#Cc1cnc(Nc2ccncn2)s1 ZINC000028570854 181163940 /nfs/dbraw/zinc/16/39/40/181163940.db2.gz SMNGUXOKYVUIRA-UHFFFAOYSA-N 0 0 203.230 1.548 10 30 in-vivo BDEERN N#Cc1ncccc1C(=O)C(F)(F)F ZINC000095761273 181170534 /nfs/dbraw/zinc/17/05/34/181170534.db2.gz URJNSBSBWYFNRH-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN N#Cc1nccn1-c1ccccc1[N+](=O)[O-] ZINC000075847168 181172692 /nfs/dbraw/zinc/17/26/92/181172692.db2.gz DYPLSBHWPIJRRQ-UHFFFAOYSA-N 0 0 214.184 1.652 10 30 BDEERN N/C(=N\O)c1ccccc1OCC1CC1 ZINC000020076863 181181318 /nfs/dbraw/zinc/18/13/18/181181318.db2.gz TYQHPOQAVIFATJ-UHFFFAOYSA-N 0 0 206.245 1.570 10 30 BDEERN N/C(=N/O)c1nccnc1N1CCCCCCC1 ZINC000054381124 181179370 /nfs/dbraw/zinc/17/93/70/181179370.db2.gz ZYENTSOBFPKQAX-UHFFFAOYSA-N 0 0 249.318 1.342 10 30 BDEERN N/C(=N/O)c1cccc(OC[C@@H]2CCOC2)c1 ZINC000049688718 181179839 /nfs/dbraw/zinc/17/98/39/181179839.db2.gz VRGOBUZLKNHUGR-SECBINFHSA-N 0 0 236.271 1.196 10 30 BDEERN N/C(COc1ccc(F)c(F)c1)=N\O ZINC000036749981 181184395 /nfs/dbraw/zinc/18/43/95/181184395.db2.gz QXSZRHSQQRAMNB-UHFFFAOYSA-N 0 0 202.160 1.090 10 30 BDEERN N/C(CCCOc1ccc(F)cc1F)=N\O ZINC000019488238 181182566 /nfs/dbraw/zinc/18/25/66/181182566.db2.gz WAMRKPMJSDHPDY-UHFFFAOYSA-N 0 0 230.214 1.870 10 30 BDEERN N/C(CCSc1nc2ccccc2[nH]1)=N\O ZINC000019847822 181182862 /nfs/dbraw/zinc/18/28/62/181182862.db2.gz DIIJMOVRDXTCEA-UHFFFAOYSA-N 0 0 236.300 1.792 10 30 BDEERN NC(=[NH2+])Nc1cccc([C@@H](CS)C(=O)[O-])c1 ZINC000016051731 181190629 /nfs/dbraw/zinc/19/06/29/181190629.db2.gz YHBCRXAIIVZWEW-MRVPVSSYSA-N 0 0 239.300 1.090 10 30 in-vivo BDEERN [N-]=[N+]=Nc1nc2ccccc2n1CC(N)=O ZINC000059568776 355395074 /nfs/dbraw/zinc/39/50/74/355395074.db2.gz IQYJLEVNQHXKFJ-UHFFFAOYSA-N 0 0 216.204 1.463 10 30 BDEERN CCNC(=S)NN=C1CSC[C@H]1C ZINC000308425225 355555787 /nfs/dbraw/zinc/55/57/87/355555787.db2.gz QUZLCDHJWZOKNE-ZCFIWIBFSA-N 0 0 217.363 1.209 10 30 BDEERN CC#CCCC1(O)CN(C(=O)OC(C)(C)C)C1 ZINC000168476337 355850373 /nfs/dbraw/zinc/85/03/73/355850373.db2.gz UKTNCQOBNBKUPP-UHFFFAOYSA-N 0 0 239.315 1.772 10 30 BDEERN C=C(C)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000336342760 356343788 /nfs/dbraw/zinc/34/37/88/356343788.db2.gz CIRDIDBKMGSKBV-GHMZBOCLSA-N 0 0 219.284 1.904 10 30 BDEERN NC(=NO)c1ccc(C(F)(F)F)s1 ZINC000675050367 538472178 /nfs/dbraw/zinc/47/21/78/538472178.db2.gz RJSQUQPTBZJLKD-UHFFFAOYSA-N 0 0 210.180 1.861 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CCC[C@@H]32)CCC1 ZINC000336590312 134150595 /nfs/dbraw/zinc/15/05/95/134150595.db2.gz KEXKASKKIMACIB-UWVGGRQHSA-N 0 0 204.273 1.691 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CCC[C@H]32)CCC1 ZINC000336590313 134150799 /nfs/dbraw/zinc/15/07/99/134150799.db2.gz KEXKASKKIMACIB-VHSXEESVSA-N 0 0 204.273 1.691 10 30 BDEERN CCOC(=O)C#Cc1ccc(Cl)c(N)c1 ZINC000675078848 538516189 /nfs/dbraw/zinc/51/61/89/538516189.db2.gz LWQDQBJILXLAHN-UHFFFAOYSA-N 0 0 223.659 1.837 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@H]2C(=O)OC ZINC000084324120 538530756 /nfs/dbraw/zinc/53/07/56/538530756.db2.gz CHGYMSYWQDAZBO-YWVKMMECSA-N 0 0 214.261 1.276 10 30 BDEERN CCOC(=O)[C@H]1OC12Cc1ccccc1C2 ZINC000084324728 538531877 /nfs/dbraw/zinc/53/18/77/538531877.db2.gz SJUCVVURCYIWKK-LLVKDONJSA-N 0 0 218.252 1.486 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]12CC(C)(C)OC2(C)C ZINC000086928254 538562361 /nfs/dbraw/zinc/56/23/61/538562361.db2.gz PGQLDIMCGYDWFH-NWDGAFQWSA-N 0 0 228.288 1.665 10 30 BDEERN Cc1cc(=O)n(CCCCC#N)cc1N ZINC000086237640 538553737 /nfs/dbraw/zinc/55/37/37/538553737.db2.gz SIAHGBXXTOOWAU-UHFFFAOYSA-N 0 0 205.261 1.433 10 30 BDEERN COC[C@@]1(C(C)C)O[C@]1(C(=O)OC)C(C)C ZINC000087500657 538566471 /nfs/dbraw/zinc/56/64/71/538566471.db2.gz OBSOHNWPJQTJDS-RYUDHWBXSA-N 0 0 230.304 1.626 10 30 BDEERN CC[C@]1(C)C[C@]2(CCO1)O[C@@]2(C)C(=O)OC ZINC000227198920 538615784 /nfs/dbraw/zinc/61/57/84/538615784.db2.gz RFHUONJISLQMHS-WOPDTQHZSA-N 0 0 228.288 1.666 10 30 BDEERN N#Cc1cnccc1N1CCn2ccnc2C1 ZINC000399510634 356963757 /nfs/dbraw/zinc/96/37/57/356963757.db2.gz MZSAXCUREZKODS-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN C#CCOc1cc(Br)nc(C)n1 ZINC000160440509 356974001 /nfs/dbraw/zinc/97/40/01/356974001.db2.gz OZMYMKWSRQWXQT-UHFFFAOYSA-N 0 0 227.061 1.560 10 30 BDEERN C#CC[C@H](NN)[C@@H]1CS[C@H](C)[C@@H](C)S1 ZINC000300034582 357174417 /nfs/dbraw/zinc/17/44/17/357174417.db2.gz ZLABYNUCPZGHBM-IMSYWVGJSA-N 0 0 230.402 1.467 10 30 BDEERN Cc1nc(C)c(F)c(NC[C@H](C)C#N)n1 ZINC000393742952 357295694 /nfs/dbraw/zinc/29/56/94/357295694.db2.gz LMVWYWGDJXFCDB-ZCFIWIBFSA-N 0 0 208.240 1.226 10 30 BDEERN N#Cc1ccccc1CSc1nccc(=O)[nH]1 ZINC000006309622 357257184 /nfs/dbraw/zinc/25/71/84/357257184.db2.gz YMPYVYKOSHWDJA-UHFFFAOYSA-N 0 0 243.291 1.934 10 30 BDEERN N#C[C@H]1CCC[C@@H]2c3cccn3CCN12 ZINC000218537995 357322004 /nfs/dbraw/zinc/32/20/04/357322004.db2.gz DLTSTMNXAKJPCW-ZYHUDNBSSA-N 0 0 201.273 1.921 10 30 BDEERN C#C[C@@]1([NH3+])CCN(Cc2ccccc2)C1 ZINC000685948140 538890151 /nfs/dbraw/zinc/89/01/51/538890151.db2.gz YUBYUTBBLMOSMH-CYBMUJFWSA-N 0 0 200.285 1.223 10 30 BDEERN CCCN(CC)C[C@@]1(C#N)C[C@H]1S(C)(=O)=O ZINC000685948411 538890888 /nfs/dbraw/zinc/89/08/88/538890888.db2.gz MWKZAYXKIXRCNG-MNOVXSKESA-N 0 0 244.360 1.045 10 30 BDEERN C=CCN(CC=C)C(=O)NCCn1cc(C)cn1 ZINC000118079291 134222196 /nfs/dbraw/zinc/22/21/96/134222196.db2.gz UWPOVSBPBUXUII-UHFFFAOYSA-N 0 0 248.330 1.575 10 30 BDEERN C#CCCCC(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000192236760 357835001 /nfs/dbraw/zinc/83/50/01/357835001.db2.gz UDHXHTOWAYCLFX-CYBMUJFWSA-N 0 0 234.343 1.487 10 30 BDEERN NC(=O)c1ccc(C#Cc2ccccc2)nc1 ZINC000042920869 181293494 /nfs/dbraw/zinc/29/34/94/181293494.db2.gz XQLNNYAUKUXNKV-UHFFFAOYSA-N 0 0 222.247 1.580 10 30 BDEERN Cc1cccc(CCC(=O)N[C@H](C)C#N)c1 ZINC000051967765 358105623 /nfs/dbraw/zinc/10/56/23/358105623.db2.gz NVKYZGIKKYBMHO-LLVKDONJSA-N 0 0 216.284 1.956 10 30 BDEERN C=C1C(=O)N(c2ccc(Cl)cc2)CC[C@H]1O ZINC000584613336 358277534 /nfs/dbraw/zinc/27/75/34/358277534.db2.gz CVSXVZFXAJUSOG-LLVKDONJSA-N 0 0 237.686 1.994 10 30 BDEERN Cc1ccc(C(=O)[C@H](C)OS(C)(=O)=O)cc1 ZINC000584591591 358249678 /nfs/dbraw/zinc/24/96/78/358249678.db2.gz HQFNODNYLBHDGX-VIFPVBQESA-N 0 0 242.296 1.542 10 30 BDEERN N#CCS(=O)(=O)c1cc(F)cc(F)c1 ZINC000584591461 358249862 /nfs/dbraw/zinc/24/98/62/358249862.db2.gz FCVHMBNUFBXDNN-UHFFFAOYSA-N 0 0 217.196 1.262 10 30 BDEERN CC1=C(C(=O)c2ccccc2)C(=O)OC1 ZINC000584630949 358251094 /nfs/dbraw/zinc/25/10/94/358251094.db2.gz DRYPEXLWVRYBJL-UHFFFAOYSA-N 0 0 202.209 1.743 10 30 BDEERN C=CC[C@H](C)[C@H](C1CCC1)S(N)(=O)=O ZINC000584600626 358257140 /nfs/dbraw/zinc/25/71/40/358257140.db2.gz UDYWEMDXYMAQED-WCBMZHEXSA-N 0 0 217.334 1.656 10 30 BDEERN C#C[C@](O)(c1cccc(F)c1)C1(C#N)CC1 ZINC000584603255 358261422 /nfs/dbraw/zinc/26/14/22/358261422.db2.gz NSZAIPRLPBGGFD-ZDUSSCGKSA-N 0 0 215.227 1.950 10 30 BDEERN C=C(C)[C@H](O)NC(=O)OCc1ccccc1 ZINC000584608386 358268981 /nfs/dbraw/zinc/26/89/81/358268981.db2.gz IOXXLVHONCEOGW-NSHDSACASA-N 0 0 221.256 1.807 10 30 BDEERN COCOCC#CS(=O)(=O)c1ccccc1 ZINC000584608408 358269267 /nfs/dbraw/zinc/26/92/67/358269267.db2.gz OJJYRQPVHJJOST-UHFFFAOYSA-N 0 0 240.280 1.042 10 30 BDEERN O=[N+]([O-])C[C@H](C#Cc1ccccc1)CCO ZINC000584610816 358274679 /nfs/dbraw/zinc/27/46/79/358274679.db2.gz VYRBOKQXFAFVMO-GFCCVEGCSA-N 0 0 219.240 1.313 10 30 BDEERN COc1ccc([C@H]2CC(=O)ON2C)cc1 ZINC000584629573 358299087 /nfs/dbraw/zinc/29/90/87/358299087.db2.gz HTHMMFHYPJAWSF-SNVBAGLBSA-N 0 0 207.229 1.530 10 30 BDEERN CCc1cc(C(=O)NCCC#N)c(=O)[nH]c1CC ZINC000584631796 358314141 /nfs/dbraw/zinc/31/41/41/358314141.db2.gz AMPCYLPQMDCWSO-UHFFFAOYSA-N 0 0 247.298 1.555 10 30 BDEERN CCOC(=O)[C@@H](C#N)C1CN(C(C)(C)C)C1 ZINC000584656945 358308887 /nfs/dbraw/zinc/30/88/87/358308887.db2.gz WKEHJYULIKMBSY-JTQLQIEISA-N 0 0 224.304 1.420 10 30 BDEERN CC1(C)CC2=C(Cl)C(=O)NC2=CC1=O ZINC000584631256 358282738 /nfs/dbraw/zinc/28/27/38/358282738.db2.gz GKQGAEHGMFDBNJ-UHFFFAOYSA-N 0 0 211.648 1.492 10 30 BDEERN CCCc1[nH]c(=O)c(C(=O)NCC#N)cc1C ZINC000584632311 358314744 /nfs/dbraw/zinc/31/47/44/358314744.db2.gz JZQVYJGLXNMAMQ-UHFFFAOYSA-N 0 0 233.271 1.302 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@H](C)[C@H]1C ZINC000300225774 358569451 /nfs/dbraw/zinc/56/94/51/358569451.db2.gz OGRFVIRICAHKLA-GJMOJQLCSA-N 0 0 219.375 1.657 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@@H](C)S[C@H](C)C1 ZINC000300226082 358569457 /nfs/dbraw/zinc/56/94/57/358569457.db2.gz QTBIQTFLZDSGOD-BWZBUEFSSA-N 0 0 219.375 1.657 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CC[C@@H](C)[C@H]1C ZINC000300226087 358569601 /nfs/dbraw/zinc/56/96/01/358569601.db2.gz QVKWQSQVNWJZEF-LURQLKTLSA-N 0 0 201.335 1.856 10 30 BDEERN CC(C)(C)OCCN1CCCC[C@H]1/C(N)=N/O ZINC000133095037 358745163 /nfs/dbraw/zinc/74/51/63/358745163.db2.gz SHCLZVRJACNKRR-JTQLQIEISA-N 0 0 243.351 1.402 10 30 BDEERN C=C(Br)CNc1cccc(=O)n1C ZINC000306196721 359025073 /nfs/dbraw/zinc/02/50/73/359025073.db2.gz WHXHQHHMRTVTSS-UHFFFAOYSA-N 0 0 243.104 1.706 10 30 BDEERN Cc1csc(C[C@]2(C#N)CCCN2)n1 ZINC000306177740 358987813 /nfs/dbraw/zinc/98/78/13/358987813.db2.gz GNTGCIJBBWSBQB-JTQLQIEISA-N 0 0 207.302 1.640 10 30 BDEERN CC#CC[C@H](O)c1ncncc1Br ZINC000306255405 359474773 /nfs/dbraw/zinc/47/47/73/359474773.db2.gz SVARLWBRVRJRMD-QMMMGPOBSA-N 0 0 241.088 1.686 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000385803811 359693162 /nfs/dbraw/zinc/69/31/62/359693162.db2.gz LFIOJLADJNEFBW-ZYHUDNBSSA-N 0 0 246.314 1.633 10 30 BDEERN CO[C@@H]1CC[C@@H](NC(=O)C#CBr)C1 ZINC000306358996 359685883 /nfs/dbraw/zinc/68/58/83/359685883.db2.gz AXWHJIHLVBHSQU-HTQZYQBOSA-N 0 0 246.104 1.026 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C#CBr ZINC000306386953 359741687 /nfs/dbraw/zinc/74/16/87/359741687.db2.gz LSXUJUWQEFCNBP-JGVFFNPUSA-N 0 0 241.088 1.151 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C#CBr ZINC000306386954 359741863 /nfs/dbraw/zinc/74/18/63/359741863.db2.gz LSXUJUWQEFCNBP-SFYZADRCSA-N 0 0 241.088 1.151 10 30 BDEERN CC#CCC[C@@H](O)[C@@H]1CSCCO1 ZINC000161025435 359785394 /nfs/dbraw/zinc/78/53/94/359785394.db2.gz QJAUDYJXFSNHFX-ZJUUUORDSA-N 0 0 200.303 1.283 10 30 BDEERN Cc1cncc(C(=O)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000088449132 359954258 /nfs/dbraw/zinc/95/42/58/359954258.db2.gz FATPATARRWKGMH-PWSUYJOCSA-N 0 0 229.283 1.812 10 30 BDEERN Cc1nnsc1C[C@@]1(C#N)CCOC1 ZINC000306464155 360075988 /nfs/dbraw/zinc/07/59/88/360075988.db2.gz IYDXVCDVAUCFJA-SECBINFHSA-N 0 0 209.274 1.319 10 30 BDEERN N#CC1(C[N-]C(=O)C(F)(F)Cl)CC1 ZINC000306474773 360113673 /nfs/dbraw/zinc/11/36/73/360113673.db2.gz WLUUYUJPMVCBQP-UHFFFAOYSA-N 0 0 208.595 1.238 10 30 BDEERN C[C@@H]1SCC[C@@H]1NC(=O)C#CBr ZINC000306494937 360215317 /nfs/dbraw/zinc/21/53/17/360215317.db2.gz ZCUPFBNIFOWTSL-BQBZGAKWSA-N 0 0 248.145 1.352 10 30 BDEERN COC(=O)c1ccc(CN[C@@H]2CCC[C@H]2C#N)[nH]1 ZINC000093085579 360216020 /nfs/dbraw/zinc/21/60/20/360216020.db2.gz QJUVCHUETBIGSE-GXSJLCMTSA-N 0 0 247.298 1.583 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cc(C(N)=O)cs1 ZINC000093688041 360271813 /nfs/dbraw/zinc/27/18/13/360271813.db2.gz USCVVYPLUXCAOL-GZMMTYOYSA-N 0 0 249.339 1.629 10 30 BDEERN CNC(=O)CS[C@H]1CCCC[C@H]1C#N ZINC000300769689 360469715 /nfs/dbraw/zinc/46/97/15/360469715.db2.gz CLGIOACHDWGPHR-IUCAKERBSA-N 0 0 212.318 1.548 10 30 BDEERN S=C1N=NCN1N=C[C@@H]1CCSC1 ZINC000379370725 360764755 /nfs/dbraw/zinc/76/47/55/360764755.db2.gz GQWNQIQKVBVWCO-LURJTMIESA-N 0 0 214.319 1.154 10 30 BDEERN COc1cnc(OC(F)(F)F)cc1C#N ZINC000238342264 360909839 /nfs/dbraw/zinc/90/98/39/360909839.db2.gz HVPOSKCYEUJCNL-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN NC(=S)N/N=C\c1cc(Cl)nc(Cl)c1 ZINC000033376850 181318574 /nfs/dbraw/zinc/31/85/74/181318574.db2.gz WJEWKFYBIVCFIA-JYOAFUTRSA-N 0 0 249.126 1.556 10 30 BDEERN N#Cc1cc(OC(F)(F)F)c(N)cn1 ZINC000238575197 361157186 /nfs/dbraw/zinc/15/71/86/361157186.db2.gz RQUIPBPOEZPIRL-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cc(F)nc(OC(F)(F)F)c1 ZINC000238578019 361157718 /nfs/dbraw/zinc/15/77/18/361157718.db2.gz STEIBPCKUGVEFJ-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN CS(=O)(=O)OCc1c(F)cc(C#N)cc1F ZINC000138700879 361127207 /nfs/dbraw/zinc/12/72/07/361127207.db2.gz YKPJCGLEIYYUEP-UHFFFAOYSA-N 0 0 247.222 1.313 10 30 BDEERN N#Cc1nccc(OC(F)(F)F)c1CN ZINC000238626615 361167674 /nfs/dbraw/zinc/16/76/74/361167674.db2.gz SPWCNBVXTYPDCR-UHFFFAOYSA-N 0 0 217.150 1.311 10 30 BDEERN N#CCc1cc(=O)cc(OC(F)(F)F)[nH]1 ZINC000238685137 361178930 /nfs/dbraw/zinc/17/89/30/361178930.db2.gz DBIOOZRYHSSVDC-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN C=C[C@@H](C)NC(=O)c1cnc(Cl)nc1 ZINC000306615308 361164721 /nfs/dbraw/zinc/16/47/21/361164721.db2.gz NAPQIJXJSAXMIK-ZCFIWIBFSA-N 0 0 211.652 1.434 10 30 BDEERN O=CCn1ccc2c1cccc2[N+](=O)[O-] ZINC000070569119 361562261 /nfs/dbraw/zinc/56/22/61/361562261.db2.gz PAOCCEPIGVHXTD-UHFFFAOYSA-N 0 0 204.185 1.748 10 30 BDEERN COC(=O)[C@H]1O[C@]1(C)c1cccc(F)c1F ZINC000234574810 541311589 /nfs/dbraw/zinc/31/15/89/541311589.db2.gz MUWQGEYCCRVRRU-MWLCHTKSSA-N 0 0 228.194 1.752 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1CCS[C@@H](C)C1 ZINC000137164243 364503542 /nfs/dbraw/zinc/50/35/42/364503542.db2.gz RBDVDASOQHQACL-GXSJLCMTSA-N 0 0 226.345 1.890 10 30 BDEERN O=C1c2ccccc2C(=O)N1CCCS ZINC000087091495 364717010 /nfs/dbraw/zinc/71/70/10/364717010.db2.gz OFCQOEQFDWREII-UHFFFAOYSA-N 0 0 221.281 1.603 10 30 BDEERN C[C@H]1SCCCC1=NNC(N)=S ZINC000252658780 364731755 /nfs/dbraw/zinc/73/17/55/364731755.db2.gz KTBHKRBMZVZHAX-RXMQYKEDSA-N 0 0 203.336 1.091 10 30 BDEERN C[C@@]1(COCc2ccccc2)O[C@H]1C#N ZINC000669384144 541437675 /nfs/dbraw/zinc/43/76/75/541437675.db2.gz OMGZLMBWNRKZHO-RYUDHWBXSA-N 0 0 203.241 1.884 10 30 BDEERN N#Cc1cncc(N2C[C@H]3CCC[C@@H]32)n1 ZINC000574266832 365021852 /nfs/dbraw/zinc/02/18/52/365021852.db2.gz GPZYESLDYQDTGO-SCZZXKLOSA-N 0 0 200.245 1.337 10 30 BDEERN C#C[C@]1(O)CCN(c2ccc(C=O)s2)C1 ZINC000675063972 541465630 /nfs/dbraw/zinc/46/56/30/541465630.db2.gz BLBRPBUTRHOJGJ-NSHDSACASA-N 0 0 221.281 1.135 10 30 BDEERN C[C@H](CCC#N)N1CCn2ccnc2C1 ZINC000566300895 326030532 /nfs/dbraw/zinc/03/05/32/326030532.db2.gz JGONOQZCPXPPMM-SNVBAGLBSA-N 0 0 204.277 1.391 10 30 BDEERN CC(C)(C)OCC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000158098708 201612741 /nfs/dbraw/zinc/61/27/41/201612741.db2.gz UZZMBLHWEDNQHI-ZJUUUORDSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cc(C#N)cn1C ZINC000081732510 370916312 /nfs/dbraw/zinc/91/63/12/370916312.db2.gz WJGLSNKCVGUKSY-CBAPKCEASA-N 0 0 203.245 1.035 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCSC1 ZINC000259737421 370936725 /nfs/dbraw/zinc/93/67/25/370936725.db2.gz FVTFITBXLZGOBK-GARJFASQSA-N 0 0 238.356 1.938 10 30 BDEERN C#CC(=O)N1C(=O)OC[C@H]1c1ccccc1 ZINC000090627958 368990340 /nfs/dbraw/zinc/99/03/40/368990340.db2.gz CFOHJWUQDLXCBF-JTQLQIEISA-N 0 0 215.208 1.340 10 30 BDEERN O=C[C@H]1CCCN(Cc2nnsc2Cl)C1 ZINC000054218613 369061520 /nfs/dbraw/zinc/06/15/20/369061520.db2.gz GHWWHYVBZBNZEM-ZETCQYMHSA-N 0 0 245.735 1.602 10 30 BDEERN C[C@](O)(CO)C(=O)/C=C/c1ccccc1 ZINC000215196686 369307459 /nfs/dbraw/zinc/30/74/59/369307459.db2.gz DWMUFCPSQVYLBY-GUOLPTJISA-N 0 0 206.241 1.012 10 30 BDEERN N#Cc1cncc(N2CCC3(CC3)C2)n1 ZINC000401434084 369363706 /nfs/dbraw/zinc/36/37/06/369363706.db2.gz VUTJMMAQKBBRTL-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN COC(=O)CCC#Cc1cccc([N+](=O)[O-])c1 ZINC000203358170 369460298 /nfs/dbraw/zinc/46/02/98/369460298.db2.gz MCBMKKWHSBXOAY-UHFFFAOYSA-N 0 0 233.223 1.900 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1ccn[nH]1 ZINC000260030213 370966159 /nfs/dbraw/zinc/96/61/59/370966159.db2.gz WDKFCJPJWXKLDN-BDAKNGLRSA-N 0 0 218.260 1.222 10 30 BDEERN CCCNC(=O)[C@H](C)N[C@@H]1CCCC[C@H]1C#N ZINC000250404089 369522753 /nfs/dbraw/zinc/52/27/53/369522753.db2.gz JIAPQKTWOWYXEB-SDDRHHMPSA-N 0 0 237.347 1.573 10 30 BDEERN CCOC(=O)[C@H](C)N[C@@H]1CCCC[C@H]1C#N ZINC000250673897 369572754 /nfs/dbraw/zinc/57/27/54/369572754.db2.gz OJEGXPJXPRYTAR-GARJFASQSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@H](C#N)CNC(=O)[C@H]1CCCO[C@H]1C ZINC000251219668 369737663 /nfs/dbraw/zinc/73/76/63/369737663.db2.gz XKKIJRBVFWQSBB-UTLUCORTSA-N 0 0 210.277 1.077 10 30 BDEERN Cn1ccn2nc(C3CCC3)c(C#N)c12 ZINC000409437386 369977103 /nfs/dbraw/zinc/97/71/03/369977103.db2.gz FYLAVHVKAAHDSB-UHFFFAOYSA-N 0 0 200.245 1.812 10 30 BDEERN CCc1nc(C#N)cc(N[C@](C)(CC)CCO)n1 ZINC000308385520 370133818 /nfs/dbraw/zinc/13/38/18/370133818.db2.gz UDBBPOZYRFMOKU-CYBMUJFWSA-N 0 0 248.330 1.874 10 30 BDEERN N#Cc1cc(C(F)(F)F)cc(N)c1N ZINC000118741793 371062289 /nfs/dbraw/zinc/06/22/89/371062289.db2.gz NMQUHAFNEXAYQU-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN CN(C[C@@H]1CCCC[C@H]1O)c1cnc(C#N)cn1 ZINC000274793538 371079016 /nfs/dbraw/zinc/07/90/16/371079016.db2.gz YYWNIJIXJOQFIN-CMPLNLGQSA-N 0 0 246.314 1.336 10 30 BDEERN CCc1nn(C)cc1CN[C@@H]1CCC[C@@H]1C#N ZINC000124481732 371192837 /nfs/dbraw/zinc/19/28/37/371192837.db2.gz WYWJIVSNESXEPG-ZWNOBZJWSA-N 0 0 232.331 1.764 10 30 BDEERN Cc1cc(N2CCC[C@H](CO)C2)c(C#N)c(C)n1 ZINC000156538398 371442599 /nfs/dbraw/zinc/44/25/99/371442599.db2.gz ORXXRRSUMASGBD-LBPRGKRZSA-N 0 0 245.326 1.779 10 30 BDEERN N#CC1(C(=O)NCc2cncs2)CC1 ZINC000131538874 371619030 /nfs/dbraw/zinc/61/90/30/371619030.db2.gz JEISPLYFMXROKU-UHFFFAOYSA-N 0 0 207.258 1.063 10 30 BDEERN Cc1c(CN[C@@H]2CCCC[C@@H]2C#N)cnn1C ZINC000226381390 371658184 /nfs/dbraw/zinc/65/81/84/371658184.db2.gz VKDRUIFTNBZAPM-DGCLKSJQSA-N 0 0 232.331 1.901 10 30 BDEERN C[C@H](CO)Sc1ccc(C#N)cc1N ZINC000162347508 371661975 /nfs/dbraw/zinc/66/19/75/371661975.db2.gz AZKFTPKNMAOJCS-SSDOTTSWSA-N 0 0 208.286 1.613 10 30 BDEERN C=C(C)[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000162776290 371847665 /nfs/dbraw/zinc/84/76/65/371847665.db2.gz TXHDLJXBSXHFQQ-LLVKDONJSA-N 0 0 205.257 1.806 10 30 BDEERN CCN1CCO[C@H](CNc2cnccc2C#N)C1 ZINC000162932357 371890644 /nfs/dbraw/zinc/89/06/44/371890644.db2.gz FRNXWNOYJFJTMY-GFCCVEGCSA-N 0 0 246.314 1.086 10 30 BDEERN CN1C(=S)N=NC1c1ccc(C#N)cc1 ZINC000228195551 372002986 /nfs/dbraw/zinc/00/29/86/372002986.db2.gz KDYGOEYMVUSJSJ-UHFFFAOYSA-N 0 0 216.269 1.642 10 30 BDEERN C[C@](O)(C=O)Cc1ccc(Cl)cc1F ZINC000163229569 371955749 /nfs/dbraw/zinc/95/57/49/371955749.db2.gz JADKPRPVKIWQCM-SNVBAGLBSA-N 0 0 216.639 1.972 10 30 BDEERN C[C@@]1(NC(=O)C#CBr)CCCOC1 ZINC000306601431 372045034 /nfs/dbraw/zinc/04/50/34/372045034.db2.gz AYKLGUNFQJWZKA-SECBINFHSA-N 0 0 246.104 1.028 10 30 BDEERN O=C(C#CBr)NCc1nccs1 ZINC000307271631 372106430 /nfs/dbraw/zinc/10/64/30/372106430.db2.gz RNQMPKFWHKAMSI-UHFFFAOYSA-N 0 0 245.101 1.115 10 30 BDEERN N#Cc1cc(N2CCCC(=O)C2)ccn1 ZINC000134227186 372182438 /nfs/dbraw/zinc/18/24/38/372182438.db2.gz MYLGSSFQBICPFK-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN N#C[C@@](N)(Cn1cc(Cl)cn1)C1CC1 ZINC000068904314 373087421 /nfs/dbraw/zinc/08/74/21/373087421.db2.gz JXYOVGMARUVCIA-SECBINFHSA-N 0 0 210.668 1.168 10 30 BDEERN O=C(NC1CC1)c1cc(C#CCCO)ccc1F ZINC000037568568 182100577 /nfs/dbraw/zinc/10/05/77/182100577.db2.gz OUKWBISKDMKHMN-UHFFFAOYSA-N 0 0 247.269 1.452 10 30 BDEERN O=C(NCC1CC1)c1cc(F)ccc1C#CCO ZINC000037568686 182140476 /nfs/dbraw/zinc/14/04/76/182140476.db2.gz CVKIUJKDNBMFDX-UHFFFAOYSA-N 0 0 247.269 1.309 10 30 BDEERN O=C(NCC1CC1)c1ccc(C#CCO)cc1F ZINC000037568690 182140686 /nfs/dbraw/zinc/14/06/86/182140686.db2.gz QJPCORSSWUYJRH-UHFFFAOYSA-N 0 0 247.269 1.309 10 30 BDEERN O=C1c2ccccc2C(=O)C1C[C@@H]1CO1 ZINC000142940867 374116765 /nfs/dbraw/zinc/11/67/65/374116765.db2.gz MJKIGWAXAUTQIN-SSDOTTSWSA-N 0 0 202.209 1.471 10 30 BDEERN Cc1nn([C@@H](C)/C(N)=N/O)cc1Cl ZINC000070689516 374178431 /nfs/dbraw/zinc/17/84/31/374178431.db2.gz LBXRGCNPGAOAFE-YFKPBYRVSA-N 0 0 202.645 1.152 10 30 BDEERN O=CCc1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000042689543 374283373 /nfs/dbraw/zinc/28/33/73/374283373.db2.gz YFPSKWRANNPODA-UHFFFAOYSA-N 0 0 210.145 1.244 10 30 BDEERN CCCCNC(=O)c1ccccc1C#CCO ZINC000037567237 168863355 /nfs/dbraw/zinc/86/33/55/168863355.db2.gz ZQMFCDAAJAIAHL-UHFFFAOYSA-N 0 0 231.295 1.560 10 30 BDEERN CCCCOCCOc1ncc(N)cc1C#N ZINC000037759349 168904717 /nfs/dbraw/zinc/90/47/17/168904717.db2.gz SHNYFLNJYKQCBE-UHFFFAOYSA-N 0 0 235.287 1.731 10 30 BDEERN O=c1ccccn1Cc1cccc(C#CCO)c1 ZINC000049618914 183002001 /nfs/dbraw/zinc/00/20/01/183002001.db2.gz DXWDJZADEQUAQC-UHFFFAOYSA-N 0 0 239.274 1.240 10 30 BDEERN OC[C@@H](O)CSCC#Cc1ccccc1 ZINC000086660386 183113537 /nfs/dbraw/zinc/11/35/37/183113537.db2.gz ORTLHHOXKAATGX-GFCCVEGCSA-N 0 0 222.309 1.125 10 30 BDEERN CCN(CCC#N)c1ccc(C#N)cc1N ZINC000042450647 169815647 /nfs/dbraw/zinc/81/56/47/169815647.db2.gz ZPLLDOOFKWJSGL-UHFFFAOYSA-N 0 0 214.272 1.880 10 30 BDEERN CCCN(C)C(=O)c1cc(C#CCO)ccc1F ZINC000037569625 169059748 /nfs/dbraw/zinc/05/97/48/169059748.db2.gz STEYMEHKWLCTKJ-UHFFFAOYSA-N 0 0 249.285 1.652 10 30 BDEERN CCCN(C)C(=O)c1ccc(/C(N)=N/O)cc1 ZINC000037098807 169061741 /nfs/dbraw/zinc/06/17/41/169061741.db2.gz IWXVJSVCUKIYLG-UHFFFAOYSA-N 0 0 235.287 1.263 10 30 BDEERN CCCN(CC)C(=O)c1cncc(C#CCO)c1 ZINC000049628667 169119185 /nfs/dbraw/zinc/11/91/85/169119185.db2.gz XDMRAYLTBILZIW-UHFFFAOYSA-N 0 0 246.310 1.298 10 30 BDEERN Oc1ccccc1/C=N\CCn1cccn1 ZINC000096908572 183299853 /nfs/dbraw/zinc/29/98/53/183299853.db2.gz QUTBAGWCLPXSEK-RAXLEYEMSA-N 0 0 215.256 1.708 10 30 BDEERN CCCN(c1ncc(N)cc1C#N)C1CC1 ZINC000037759046 169183543 /nfs/dbraw/zinc/18/35/43/169183543.db2.gz VEFTWYRSPOQVBZ-UHFFFAOYSA-N 0 0 216.288 1.914 10 30 BDEERN CCCNC(=O)Cn1c(C)c(C)c(C#N)c1N ZINC000036781274 169233145 /nfs/dbraw/zinc/23/31/45/169233145.db2.gz MHPDUSQSAJQDMN-UHFFFAOYSA-N 0 0 234.303 1.085 10 30 BDEERN CCCNC(=O)[C@@H](C#N)Cc1ccccc1 ZINC000044808644 169241460 /nfs/dbraw/zinc/24/14/60/169241460.db2.gz NAPDJPPQMYLJJI-GFCCVEGCSA-N 0 0 216.284 1.895 10 30 BDEERN CCCOCCOCCC(=O)N(C)CCC#N ZINC000104236486 169309527 /nfs/dbraw/zinc/30/95/27/169309527.db2.gz BNGZWARWCKTQKF-UHFFFAOYSA-N 0 0 242.319 1.192 10 30 BDEERN CCCN[C@]1(C#N)COc2cc(O)ccc21 ZINC000020380271 169293814 /nfs/dbraw/zinc/29/38/14/169293814.db2.gz ORADGHHMRPAHDO-GFCCVEGCSA-N 0 0 218.256 1.503 10 30 BDEERN CCC[C@@H](C#N)C(=O)Nc1cnn(CC)c1 ZINC000044823020 169343115 /nfs/dbraw/zinc/34/31/15/169343115.db2.gz LTBNCFNAICQAAU-VIFPVBQESA-N 0 0 220.276 1.781 10 30 BDEERN CCC[C@@H](C)N(C)c1ncccc1/C(N)=N/O ZINC000036790736 169366560 /nfs/dbraw/zinc/36/65/60/169366560.db2.gz BXFXJPLULWSCJY-SECBINFHSA-N 0 0 236.319 1.801 10 30 BDEERN CCC[C@@H](C)NC(=O)[C@@H](C)N(C)C[C@@H](C)C#N ZINC000042324318 169368111 /nfs/dbraw/zinc/36/81/11/169368111.db2.gz GYKKULNYMCGZGC-QJPTWQEYSA-N 0 0 239.363 1.771 10 30 BDEERN CCC[C@H](C#N)N1C(=O)CC2(CCCC2)C1=O ZINC000040222349 169464332 /nfs/dbraw/zinc/46/43/32/169464332.db2.gz OFACYOSKFQLBCG-SNVBAGLBSA-N 0 0 234.299 1.998 10 30 BDEERN N#CCc1ccc(C#N)c(F)c1[N+](=O)[O-] ZINC000575647639 383825538 /nfs/dbraw/zinc/82/55/38/383825538.db2.gz MLEKNKAZVHFIID-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CCOC[C@@H]1CC(F)(F)CN1C(=O)CC#N ZINC000409434816 383839161 /nfs/dbraw/zinc/83/91/61/383839161.db2.gz QSLSRWBTRWQJAX-QMMMGPOBSA-N 0 0 232.230 1.173 10 30 BDEERN Cc1cc(OCC2(C=O)CC2)nc(C)n1 ZINC000409434249 383828919 /nfs/dbraw/zinc/82/89/19/383828919.db2.gz VTGOCYBJKMEDPP-UHFFFAOYSA-N 0 0 206.245 1.451 10 30 BDEERN C=CC(=O)ONC(=N)c1cccc(Cl)c1 ZINC000068593549 384001988 /nfs/dbraw/zinc/00/19/88/384001988.db2.gz WCQHXDQWMWJVFE-UHFFFAOYSA-N 0 0 224.647 1.690 10 30 BDEERN COc1c(CC#N)cc(C#N)cc1[N+](=O)[O-] ZINC000575650490 384040025 /nfs/dbraw/zinc/04/00/25/384040025.db2.gz XJMSDCXXHIOFQP-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]1(C)c1ccccc1 ZINC000039274968 384110517 /nfs/dbraw/zinc/11/05/17/384110517.db2.gz PVJSAAXPHUIGEY-RYUDHWBXSA-N 0 0 206.241 1.864 10 30 BDEERN N#Cc1c[nH]c(-c2nc(-c3ccncc3)no2)c1 ZINC000178407563 384165538 /nfs/dbraw/zinc/16/55/38/384165538.db2.gz PWBFABDIKYSBGH-UHFFFAOYSA-N 0 0 237.222 1.998 10 30 BDEERN N#Cc1ccncc1OC[C@@H]1CCCO1 ZINC000135618992 384203784 /nfs/dbraw/zinc/20/37/84/384203784.db2.gz WINCCZDLSPROAO-JTQLQIEISA-N 0 0 204.229 1.511 10 30 BDEERN C#CCCOc1nc(NC)ncc1Cl ZINC000234499121 384190811 /nfs/dbraw/zinc/19/08/11/384190811.db2.gz MVNKONYCOYFRDV-UHFFFAOYSA-N 0 0 211.652 1.574 10 30 BDEERN N#C[C@@H]1CN(C[C@H]2Cc3ccccc32)CCO1 ZINC000093932453 384283745 /nfs/dbraw/zinc/28/37/45/384283745.db2.gz KEYZNBNHHBEXMB-CHWSQXEVSA-N 0 0 228.295 1.551 10 30 BDEERN CC[C@@H](NS(=O)(=O)[C@H](C)C#N)C(C)C ZINC000083922078 384347991 /nfs/dbraw/zinc/34/79/91/384347991.db2.gz NJZVITBJLMPXBM-RKDXNWHRSA-N 0 0 218.322 1.252 10 30 BDEERN N#CCc1c(CO)ccc(OC(F)F)c1C=O ZINC000575661512 384418687 /nfs/dbraw/zinc/41/86/87/384418687.db2.gz MFPMILLMLRGRPJ-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN CCOP(=O)(COS(C)(=O)=O)OCC ZINC000096395073 384454882 /nfs/dbraw/zinc/45/48/82/384454882.db2.gz CFXHICSKKKWNKL-UHFFFAOYSA-N 0 0 246.221 1.186 10 30 BDEERN COC(=O)Cc1ccc(C#N)cc1[N+](=O)[O-] ZINC000098178805 384501092 /nfs/dbraw/zinc/50/10/92/384501092.db2.gz FWIITEPZVPNZFL-UHFFFAOYSA-N 0 0 220.184 1.182 10 30 BDEERN O=C1C=CC(=NNc2ccc(O)cc2)C=C1 ZINC000138292214 384566568 /nfs/dbraw/zinc/56/65/68/384566568.db2.gz LJIUQBUUZNTUQK-UHFFFAOYSA-N 0 0 214.224 1.855 10 30 BDEERN COC(=O)C(C=CC(=O)C(F)(F)F)=C(C)N ZINC000100037530 384611084 /nfs/dbraw/zinc/61/10/84/384611084.db2.gz CAPMVVIFURWOMI-DNVGVPOPSA-N 0 0 237.177 1.080 10 30 BDEERN COC[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000103433519 384631262 /nfs/dbraw/zinc/63/12/62/384631262.db2.gz LIBQBLGRVDOINN-ONGXEEELSA-N 0 0 212.293 1.323 10 30 BDEERN Cc1ccc(N[C@@H]2CCO[C@H]2C)nc1C#N ZINC000302673131 384767881 /nfs/dbraw/zinc/76/78/81/384767881.db2.gz SKDUCHXVRCMJBB-VHSXEESVSA-N 0 0 217.272 1.851 10 30 BDEERN C[C@H](C#N)NC(=O)C1(Br)CCC1 ZINC000135324729 384782376 /nfs/dbraw/zinc/78/23/76/384782376.db2.gz QZVCSNDTWWFKLH-ZCFIWIBFSA-N 0 0 231.093 1.332 10 30 BDEERN COc1cc(F)c([N+](=O)[O-])cc1CC#N ZINC000575707547 384807200 /nfs/dbraw/zinc/80/72/00/384807200.db2.gz BGJLNRYHLLURJF-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN COc1c(N)cc(CC#N)cc1OC(F)F ZINC000575716370 384874020 /nfs/dbraw/zinc/87/40/20/384874020.db2.gz CPVBKDYNMBVGDO-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1cc(O)cc(OC(F)F)c1N ZINC000575717206 384884074 /nfs/dbraw/zinc/88/40/74/384884074.db2.gz NDFDODQSAHTCHM-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CC(F)(F)C1 ZINC000336168748 384955509 /nfs/dbraw/zinc/95/55/09/384955509.db2.gz LLTVLFSMJOXIMD-CBAPKCEASA-N 0 0 228.242 1.840 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000149784354 384942769 /nfs/dbraw/zinc/94/27/69/384942769.db2.gz OEKLDSXKQDQDEM-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1nsc(NC[C@@H]2CCC[C@@H]2O)c1C#N ZINC000288558874 385159997 /nfs/dbraw/zinc/15/99/97/385159997.db2.gz WBZJHKQKPLZKHY-WPRPVWTQSA-N 0 0 237.328 1.896 10 30 BDEERN COc1ccnc(C(F)(F)F)c1C#N ZINC000259925818 385603688 /nfs/dbraw/zinc/60/36/88/385603688.db2.gz ATPQSDLXUBKBHQ-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)c1nnnn1C1CC1 ZINC000408199297 385618491 /nfs/dbraw/zinc/61/84/91/385618491.db2.gz QXUBBQNXHCBHQX-ATZCPNFKSA-N 0 0 246.318 1.351 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)c1nnnn1C1CC1 ZINC000408199298 385618661 /nfs/dbraw/zinc/61/86/61/385618661.db2.gz QXUBBQNXHCBHQX-IQJOONFLSA-N 0 0 246.318 1.351 10 30 BDEERN N#Cc1ccnc(N[C@H]2CCC[C@@H]2C#N)n1 ZINC000408456489 385698624 /nfs/dbraw/zinc/69/86/24/385698624.db2.gz IXKWHEMMJLHEAI-SCZZXKLOSA-N 0 0 213.244 1.452 10 30 BDEERN C[C@H](C#N)Nc1cnn(C)c1Br ZINC000575532484 385884462 /nfs/dbraw/zinc/88/44/62/385884462.db2.gz VZYWAWWTCLWZIN-RXMQYKEDSA-N 0 0 229.081 1.507 10 30 BDEERN COCC[C@]1(CC#N)Cc2ccncc2C1=O ZINC000038293941 385917195 /nfs/dbraw/zinc/91/71/95/385917195.db2.gz MPBGJUPFTCJTEC-CYBMUJFWSA-N 0 0 230.267 1.757 10 30 BDEERN COCC[C@@]1(CC#N)Cc2ccncc2C1=O ZINC000038293942 385918179 /nfs/dbraw/zinc/91/81/79/385918179.db2.gz MPBGJUPFTCJTEC-ZDUSSCGKSA-N 0 0 230.267 1.757 10 30 BDEERN COC(=O)c1cc2[nH]ccc2c(C#N)c1 ZINC000014982931 386034114 /nfs/dbraw/zinc/03/41/14/386034114.db2.gz AEYKJQBQENXMBM-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN C[C@@H]1CC[C@@](C#N)(NCc2ccccc2)CN1 ZINC000307720512 386099713 /nfs/dbraw/zinc/09/97/13/386099713.db2.gz UKJONURWEUXGGO-OCCSQVGLSA-N 0 0 229.327 1.810 10 30 BDEERN Fc1ccc2c(c1)N(CC[C@@H]1CO1)CC2 ZINC000307191539 386181193 /nfs/dbraw/zinc/18/11/93/386181193.db2.gz ZMOFUUPAPPXMKX-LLVKDONJSA-N 0 0 207.248 1.977 10 30 BDEERN C[C@@H](C(=O)NCCC#N)C1CCOCC1 ZINC000408371010 386489748 /nfs/dbraw/zinc/48/97/48/386489748.db2.gz SNSXPQLCBDBPFB-SECBINFHSA-N 0 0 210.277 1.079 10 30 BDEERN Cc1cnc(CN[C@H]2CCC[C@@H]2C#N)cn1 ZINC000061321031 386461334 /nfs/dbraw/zinc/46/13/34/386461334.db2.gz YNAFHXZYEUVVRS-PWSUYJOCSA-N 0 0 216.288 1.567 10 30 BDEERN Cn1cccc1CN[C@@H]1CCC[C@H]1C#N ZINC000061890964 386553531 /nfs/dbraw/zinc/55/35/31/386553531.db2.gz NXSFPNUOCOGMOM-CMPLNLGQSA-N 0 0 203.289 1.807 10 30 BDEERN N#Cc1cnc(C[C@@H]2CCOC2)nc1Cl ZINC000307354182 386615203 /nfs/dbraw/zinc/61/52/03/386615203.db2.gz QPELXLBIJBQYQU-ZETCQYMHSA-N 0 0 223.663 1.581 10 30 BDEERN COC(=O)Cc1c(C#N)ccc(F)c1[N+](=O)[O-] ZINC000575344691 386710038 /nfs/dbraw/zinc/71/00/38/386710038.db2.gz NDQVIHRKNOFYHF-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1cc(OC)cc(OC)c1C#N ZINC000575344442 386690658 /nfs/dbraw/zinc/69/06/58/386690658.db2.gz PBSAYQGGGPCEDU-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN N#CCc1nccc([N+](=O)[O-])c1OC(F)(F)F ZINC000575375666 386803415 /nfs/dbraw/zinc/80/34/15/386803415.db2.gz HQNOZBSLSIPUKX-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cnc1OC(F)(F)F ZINC000575375909 386803829 /nfs/dbraw/zinc/80/38/29/386803829.db2.gz YEQIRXDEUWXRPB-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CCOC(=O)c1c(CC)ccc(C#N)c1CO ZINC000575386243 386947444 /nfs/dbraw/zinc/94/74/44/386947444.db2.gz HGLOSTMZGCZDAJ-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1ccc(CC(=O)OC)c(C#N)c1C=O ZINC000575387597 386947570 /nfs/dbraw/zinc/94/75/70/386947570.db2.gz KFKODWNBNCZKNR-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1c(CC(=O)OC)ccc(C#N)c1CO ZINC000575386240 386947906 /nfs/dbraw/zinc/94/79/06/386947906.db2.gz GZCFCCZCMVTREG-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)c1cc(CC)c(CO)cc1C#N ZINC000575386217 386944739 /nfs/dbraw/zinc/94/47/39/386944739.db2.gz BYPDEOXEVYUYRF-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(CC(=O)OC)c(C#N)cc1CO ZINC000575386214 386946103 /nfs/dbraw/zinc/94/61/03/386946103.db2.gz BPNBHZJNSORFOE-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1c(C#N)cc([N+](=O)[O-])cc1CC(=O)OC ZINC000575388930 386952850 /nfs/dbraw/zinc/95/28/50/386952850.db2.gz LRIZQBMWFRDVQW-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(F)c1C#N ZINC000575390019 386954197 /nfs/dbraw/zinc/95/41/97/386954197.db2.gz CISJFDYBSRJWCV-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(F)c(C#N)ccc1C=O ZINC000575390040 386954518 /nfs/dbraw/zinc/95/45/18/386954518.db2.gz KXYVUPGVFNITLQ-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(C#N)c1F ZINC000575390049 386954795 /nfs/dbraw/zinc/95/47/95/386954795.db2.gz PLRNQFKHMIORSH-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCc1cc(C#N)cc(OC)c1CC(=O)OC ZINC000575388006 386958149 /nfs/dbraw/zinc/95/81/49/386958149.db2.gz KMIYHOGPCXTVSQ-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCc1ccc(CC(=O)OC)c(C#N)c1OC ZINC000575387995 386958854 /nfs/dbraw/zinc/95/88/54/386958854.db2.gz JBVZJTCZIFMDKX-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)c1cc(C=O)c(C#N)c([N+](=O)[O-])c1 ZINC000575391233 386958933 /nfs/dbraw/zinc/95/89/33/386958933.db2.gz QDASOCZOVZRNFG-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)Cc1c(C#N)cc(O)cc1C(F)F ZINC000575388023 386959080 /nfs/dbraw/zinc/95/90/80/386959080.db2.gz SAFCCAYUMMXECD-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])c(C#N)cc1C=O ZINC000575391353 386959095 /nfs/dbraw/zinc/95/90/95/386959095.db2.gz VCAUVHYWBHVZTK-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)c1ccc(F)c(C#N)c1[N+](=O)[O-] ZINC000575390470 386959630 /nfs/dbraw/zinc/95/96/30/386959630.db2.gz OPMJLCCAENYNQD-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1c(O)cc(C=O)cc1C#N ZINC000575390707 386959977 /nfs/dbraw/zinc/95/99/77/386959977.db2.gz SJUJIQLHZIEQMW-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(C)c1C=O ZINC000575392492 386961537 /nfs/dbraw/zinc/96/15/37/386961537.db2.gz IOPWSHIRJAXIOG-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)c1c(C#N)cc(C=O)cc1OC ZINC000575392573 386962165 /nfs/dbraw/zinc/96/21/65/386962165.db2.gz PYFZGUOXMQKCKJ-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1c(C=O)ccc(C#N)c1OC ZINC000575392579 386962419 /nfs/dbraw/zinc/96/24/19/386962419.db2.gz RKJJYXSWUCFOOD-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)cc1C=O ZINC000575392746 386962665 /nfs/dbraw/zinc/96/26/65/386962665.db2.gz VTCQBDFLYIWDAW-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)c1ccc(C#N)c([N+](=O)[O-])c1C=O ZINC000575391619 386964248 /nfs/dbraw/zinc/96/42/48/386964248.db2.gz XXTFVWBUKIKXDY-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1c(C)c(C#N)ccc1OC ZINC000575393713 386989710 /nfs/dbraw/zinc/98/97/10/386989710.db2.gz QXXAKKPPKCXGDY-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)c1c(C#N)c(OC)ccc1[N+](=O)[O-] ZINC000575393893 386992532 /nfs/dbraw/zinc/99/25/32/386992532.db2.gz ZLCLWRLFEUFSIT-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])c(C#N)cc1C ZINC000575395095 386996035 /nfs/dbraw/zinc/99/60/35/386996035.db2.gz XREGPSXWUZCPRJ-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN COC(=O)Cc1cc([N+](=O)[O-])cc(C)c1C#N ZINC000575394987 386996718 /nfs/dbraw/zinc/99/67/18/386996718.db2.gz RCECLRCZLQZIPM-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)c1ccc(C)c(C#N)c1[N+](=O)[O-] ZINC000575394613 386997938 /nfs/dbraw/zinc/99/79/38/386997938.db2.gz NCXIVKLZENURDD-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCc1c(CO)ccc(C#N)c1CC(=O)OC ZINC000575386292 386949408 /nfs/dbraw/zinc/94/94/08/386949408.db2.gz NVGDQPMIFABAML-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1c(C#N)ccc(C=O)c1CC(=O)OC ZINC000575387734 386949895 /nfs/dbraw/zinc/94/98/95/386949895.db2.gz RNFBNLKMVSRBIZ-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN C=C(C)CNc1nc(F)ncc1Br ZINC000575459100 387035284 /nfs/dbraw/zinc/03/52/84/387035284.db2.gz IDXASBWVJIJBPS-UHFFFAOYSA-N 0 0 246.083 1.788 10 30 BDEERN Cc1cnn(CCNc2cc(C)ncc2C#N)c1 ZINC000399634884 387058739 /nfs/dbraw/zinc/05/87/39/387058739.db2.gz HVDVULDOCNIDCN-UHFFFAOYSA-N 0 0 241.298 1.301 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000187585110 387206022 /nfs/dbraw/zinc/20/60/22/387206022.db2.gz GIAKIGYRCBKDOI-IJLUTSLNSA-N 0 0 236.315 1.267 10 30 BDEERN CN1CC[C@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575495823 387310929 /nfs/dbraw/zinc/31/09/29/387310929.db2.gz CFUNGXHWMDKSHX-LLVKDONJSA-N 0 0 225.292 1.109 10 30 BDEERN CC(C)=CC(O)=C1CCCS1(=O)=O ZINC000575494399 387278423 /nfs/dbraw/zinc/27/84/23/387278423.db2.gz YUORGVRNHZQCCP-SECBINFHSA-N 0 0 202.275 1.099 10 30 BDEERN CC#CCN1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189322438 387281353 /nfs/dbraw/zinc/28/13/53/387281353.db2.gz XCRCQXCYWFDKDO-WDEREUQCSA-N 0 0 235.287 1.163 10 30 BDEERN CCCOc1ccc([C@@H](C=O)C(=O)N(C)C)cc1 ZINC000575602374 387370398 /nfs/dbraw/zinc/37/03/98/387370398.db2.gz NRKDKUWHTORULY-CYBMUJFWSA-N 0 0 249.310 1.846 10 30 BDEERN N#CCc1c(O)cc(O)cc1Br ZINC000575685341 387370460 /nfs/dbraw/zinc/37/04/60/387370460.db2.gz DRMAQXLXSROMFH-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN N#Cc1nc2ccc(Br)cc2n1O ZINC000575602574 387373354 /nfs/dbraw/zinc/37/33/54/387373354.db2.gz NBLZEYTULCPZFV-UHFFFAOYSA-N 0 0 238.044 1.908 10 30 BDEERN C[C@@H]1OCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496257 387332053 /nfs/dbraw/zinc/33/20/53/387332053.db2.gz LELKXNUOJHDRIO-GZMMTYOYSA-N 0 0 226.276 1.582 10 30 BDEERN N#CCc1cc(O)c(N)cc1OC(F)F ZINC000575717982 387423371 /nfs/dbraw/zinc/42/33/71/387423371.db2.gz WURSSZFYBWPUMB-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1cc(O)cc(Br)c1N ZINC000575715000 387429211 /nfs/dbraw/zinc/42/92/11/387429211.db2.gz XATAISKBWAJVEP-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(Cl)c1N ZINC000575716037 387430676 /nfs/dbraw/zinc/43/06/76/387430676.db2.gz GOOQZQUFECNRCQ-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN CCOc1cc(N)c(OC)cc1CC#N ZINC000575717154 387434985 /nfs/dbraw/zinc/43/49/85/387434985.db2.gz CLAHXRUOGUFDJG-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1cc([N+](=O)[O-])cc(OC(F)F)c1N ZINC000575717406 387435433 /nfs/dbraw/zinc/43/54/33/387435433.db2.gz PGMPHYUVABKTEN-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1c(N)ccc(OC(F)F)c1O ZINC000575717595 387435979 /nfs/dbraw/zinc/43/59/79/387435979.db2.gz UGUGBCFSZRZKHG-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN COc1ccc(N)c(CC#N)c1[N+](=O)[O-] ZINC000575717547 387436599 /nfs/dbraw/zinc/43/65/99/387436599.db2.gz WGVKGIFBZHZLFP-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COC[C@H](C)C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000103373199 387393108 /nfs/dbraw/zinc/39/31/08/387393108.db2.gz ZCHILIQNVAYWSV-NSHDSACASA-N 0 0 246.310 1.799 10 30 BDEERN COc1ccc([N+](=O)[O-])c(F)c1CC#N ZINC000575707913 387411596 /nfs/dbraw/zinc/41/15/96/387411596.db2.gz HSDSYZCUAPJMTE-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN COc1cc([N+](=O)[O-])c(F)cc1CC#N ZINC000575707778 387412385 /nfs/dbraw/zinc/41/23/85/387412385.db2.gz FWIHYYINQHHQOD-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN CNC(=NN)c1cc2cscc2s1 ZINC000575527823 387547510 /nfs/dbraw/zinc/54/75/10/387547510.db2.gz DRWWRYNKMPQWAP-UHFFFAOYSA-N 0 0 211.315 1.803 10 30 BDEERN N#CCc1cc(O)cc(C#N)c1OC(F)F ZINC000575641759 387844603 /nfs/dbraw/zinc/84/46/03/387844603.db2.gz YCNSSCUSRCVPHF-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)on1 ZINC000061888327 387847808 /nfs/dbraw/zinc/84/78/08/387847808.db2.gz HPTVKMOGXRCCOZ-RKDXNWHRSA-N 0 0 219.244 1.405 10 30 BDEERN Cc1cccc(C(=O)N[C@H]2CCC[C@@H]2C#N)n1 ZINC000061888608 387848704 /nfs/dbraw/zinc/84/87/04/387848704.db2.gz URMXYCDEHMKNDJ-MNOVXSKESA-N 0 0 229.283 1.812 10 30 BDEERN C=C(C)CN(C)C(=O)[C@@H]1CCCCC(=O)N1 ZINC000194463095 387881458 /nfs/dbraw/zinc/88/14/58/387881458.db2.gz MBCCPXJIRMIQJQ-JTQLQIEISA-N 0 0 224.304 1.080 10 30 BDEERN N#Cc1ccc(Br)c(C[NH3+])c1 ZINC000238633799 387886248 /nfs/dbraw/zinc/88/62/48/387886248.db2.gz CXGLMRLIJWZMFG-UHFFFAOYSA-N 0 0 211.062 1.779 10 30 BDEERN COc1cc([N+](=O)[O-])cc(C#N)c1CC#N ZINC000575649703 387888311 /nfs/dbraw/zinc/88/83/11/387888311.db2.gz TYVKNSLTNYZFKP-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN C=CCN1CCO[C@H](c2nccs2)C1 ZINC000195521744 387922269 /nfs/dbraw/zinc/92/22/69/387922269.db2.gz ISFZHIVCTCJBNB-VIFPVBQESA-N 0 0 210.302 1.702 10 30 BDEERN N#CC1(C(=O)N2CCO[C@@H]3CCCC[C@H]32)CCC1 ZINC000083795226 388062070 /nfs/dbraw/zinc/06/20/70/388062070.db2.gz PMFMQSCKZWGTJU-VXGBXAGGSA-N 0 0 248.326 1.850 10 30 BDEERN C#C[C@H](NN)c1coc(Br)c1 ZINC000306667861 388112681 /nfs/dbraw/zinc/11/26/81/388112681.db2.gz JWTMDDXYYYYCIR-LURJTMIESA-N 0 0 215.050 1.180 10 30 BDEERN Cc1cccc(C=Nc2cnn(C)c2C(N)=O)c1 ZINC000254763154 388360662 /nfs/dbraw/zinc/36/06/62/388360662.db2.gz WDKYCCZPNVXNNX-UHFFFAOYSA-N 0 0 242.282 1.578 10 30 BDEERN Cc1cc(N2CC[C@H](O)[C@@H](C)C2)c(C#N)c(C)n1 ZINC000229379001 388391309 /nfs/dbraw/zinc/39/13/09/388391309.db2.gz NMRMZFDRIYNOTG-XPTSAGLGSA-N 0 0 245.326 1.777 10 30 BDEERN C=C[C@H](O)[C@@H](O)/C=C/C#CC#C/C=C/C ZINC000140098312 388402288 /nfs/dbraw/zinc/40/22/88/388402288.db2.gz JBNSKDKKTWMOEL-SFXSTHPXSA-N 0 0 202.253 1.033 10 30 BDEERN CC1(CC(=O)N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000336121246 388455157 /nfs/dbraw/zinc/45/51/57/388455157.db2.gz WIUGQZPMSHMZGV-VHSXEESVSA-N 0 0 206.289 1.985 10 30 BDEERN CCc1cc([N+](=O)[O-])cc(C(=O)OC)c1C#N ZINC000575388890 388472041 /nfs/dbraw/zinc/47/20/41/388472041.db2.gz IEAOZAYRYRRKQX-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN COC(=O)Cc1c(O)cc(C#N)cc1C(F)F ZINC000575387804 388472382 /nfs/dbraw/zinc/47/23/82/388472382.db2.gz OYXKXUKSUBBYPT-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN C[C@@H]1CC(CNc2cc(C#N)cnn2)C[C@@H](C)O1 ZINC000596221093 388409302 /nfs/dbraw/zinc/40/93/02/388409302.db2.gz UOYZHOGVCFOBMO-NXEZZACHSA-N 0 0 246.314 1.386 10 30 BDEERN CSCCC(=O)N[C@H]1CCC[C@H]1C#N ZINC000069982471 388432051 /nfs/dbraw/zinc/43/20/51/388432051.db2.gz YHKJZELQCRLHHB-IUCAKERBSA-N 0 0 212.318 1.548 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(C#N)c1CO ZINC000575391130 388587173 /nfs/dbraw/zinc/58/71/73/388587173.db2.gz JRLRIKBXFVCXIY-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)CO1 ZINC000253362246 388588961 /nfs/dbraw/zinc/58/89/61/388588961.db2.gz GBCASSVMYXGAIS-ZNSHCXBVSA-N 0 0 222.288 1.220 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(F)c1OC ZINC000575390553 388574073 /nfs/dbraw/zinc/57/40/73/388574073.db2.gz WQZOEAAXTIUYDT-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN Cc1cc(C#N)nc(N2C[C@@H]3CCC[C@@H]32)n1 ZINC000553083407 388585945 /nfs/dbraw/zinc/58/59/45/388585945.db2.gz GERUQVZOFCRFCV-ONGXEEELSA-N 0 0 214.272 1.645 10 30 BDEERN C[C@H]1CN(C(=O)c2cc(C#N)cn2C)CCS1 ZINC000081748335 388722071 /nfs/dbraw/zinc/72/20/71/388722071.db2.gz UPPXAIPWKFKQBE-VIFPVBQESA-N 0 0 249.339 1.474 10 30 BDEERN CSC(=NC#N)NC1CC(F)(F)C1 ZINC000575465837 388835610 /nfs/dbraw/zinc/83/56/10/388835610.db2.gz XUQVMOWRCFALHX-UHFFFAOYSA-N 0 0 205.233 1.574 10 30 BDEERN C[C@H](C#N)NC(=O)c1coc(C2CCC2)n1 ZINC000194774331 388885217 /nfs/dbraw/zinc/88/52/17/388885217.db2.gz KCYCTDSRRAYJOQ-SSDOTTSWSA-N 0 0 219.244 1.584 10 30 BDEERN C#Cc1cccc(N(C)C(=O)[C@@H](C)COC)c1 ZINC000103394636 533344743 /nfs/dbraw/zinc/34/47/43/533344743.db2.gz MDCNXSOLOLTUKR-NSHDSACASA-N 0 0 231.295 1.913 10 30 BDEERN CC[C@@H]1CN(c2nccc(C#N)n2)C[C@H](C)O1 ZINC000297239989 132221505 /nfs/dbraw/zinc/22/15/05/132221505.db2.gz UQOSNBTVNPAQPU-GXSJLCMTSA-N 0 0 232.287 1.352 10 30 BDEERN N#Cc1cc(N2CC[NH2+]CC2)ccc1F ZINC000075927825 132309056 /nfs/dbraw/zinc/30/90/56/132309056.db2.gz ULJNNPVXBIJGED-UHFFFAOYSA-N 0 0 205.236 1.107 10 30 BDEERN CC(=O)Nc1ccc(N2CCOCC2)c(C#N)c1 ZINC000090563008 132311774 /nfs/dbraw/zinc/31/17/74/132311774.db2.gz CSAKGDXOEYZOND-UHFFFAOYSA-N 0 0 245.282 1.353 10 30 BDEERN C[C@H]1C[C@H](C)CN(c2ccc(/C(N)=N/O)cn2)C1 ZINC000019480453 132325464 /nfs/dbraw/zinc/32/54/64/132325464.db2.gz UMSQIBCQMPPPIV-UWVGGRQHSA-N 0 0 248.330 1.658 10 30 BDEERN COC(=O)C1CCN(c2ccccc2C#N)CC1 ZINC000020077343 132329723 /nfs/dbraw/zinc/32/97/23/132329723.db2.gz XVOYBXKWLSWMFB-UHFFFAOYSA-N 0 0 244.294 1.948 10 30 BDEERN N#Cc1ccc(N2CCCC[C@H]2CCO)c(N)c1 ZINC000035674216 132339087 /nfs/dbraw/zinc/33/90/87/132339087.db2.gz MPTCQDDRLCRJLE-LBPRGKRZSA-N 0 0 245.326 1.882 10 30 BDEERN C[C@@H]1CC(=O)N(c2cccc(C#N)c2)C(=O)N1 ZINC000036756473 132342538 /nfs/dbraw/zinc/34/25/38/132342538.db2.gz ZYFNVGYWHCVCRR-MRVPVSSYSA-N 0 0 229.239 1.393 10 30 BDEERN C[C@H]1CC(=O)N(c2cccc(C#N)c2)C(=O)N1 ZINC000036756474 132342568 /nfs/dbraw/zinc/34/25/68/132342568.db2.gz ZYFNVGYWHCVCRR-QMMMGPOBSA-N 0 0 229.239 1.393 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1c1ncccc1C#N ZINC000042424982 132351719 /nfs/dbraw/zinc/35/17/19/132351719.db2.gz NRXQSCMLNIJDHA-NSHDSACASA-N 0 0 244.298 1.058 10 30 BDEERN N#Cc1cc(N)ccc1N1CCCNC1=O ZINC000043323246 132352854 /nfs/dbraw/zinc/35/28/54/132352854.db2.gz OOQGARXOMRFGCT-UHFFFAOYSA-N 0 0 216.244 1.060 10 30 BDEERN O=C[C@@H]1CCCCN1c1ccc([N+](=O)[O-])nc1 ZINC000054268198 132363860 /nfs/dbraw/zinc/36/38/60/132363860.db2.gz WWUWMVZCHZNBMN-JTQLQIEISA-N 0 0 235.243 1.548 10 30 BDEERN N#CCCN1CCOC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000408042140 133466592 /nfs/dbraw/zinc/46/65/92/133466592.db2.gz GFFDTULVMPPDGD-XQQFMLRXSA-N 0 0 238.331 1.152 10 30 BDEERN N#Cc1cccc(N2CC[C@H](CCO)C2)n1 ZINC000161926224 133517122 /nfs/dbraw/zinc/51/71/22/133517122.db2.gz DXHIWSDDJPVVHP-SNVBAGLBSA-N 0 0 217.272 1.162 10 30 BDEERN O=C(N[C@@H]1CCCOC1)c1cnn2ccncc12 ZINC000329287999 133962892 /nfs/dbraw/zinc/96/28/92/133962892.db2.gz PLQAZHFUZTZBBO-SECBINFHSA-N 0 0 246.270 1.213 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)NCC1CC1 ZINC000336030341 134058437 /nfs/dbraw/zinc/05/84/37/134058437.db2.gz LHJSBXHMFJIQBE-NXEZZACHSA-N 0 0 207.277 1.388 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N1CCO[C@H](C#N)C1 ZINC000300240394 134228428 /nfs/dbraw/zinc/22/84/28/134228428.db2.gz LWSPXKKXFMUUFE-MXWKQRLJSA-N 0 0 222.288 1.174 10 30 BDEERN CCCN(CC#N)C(=O)c1ncncc1Cl ZINC000175161530 134284777 /nfs/dbraw/zinc/28/47/77/134284777.db2.gz ALISVHUMSVTRJU-UHFFFAOYSA-N 0 0 238.678 1.506 10 30 BDEERN Cc1ccc(OC2CCN(CC#N)CC2)nc1 ZINC000182851920 134349122 /nfs/dbraw/zinc/34/91/22/134349122.db2.gz FDVHUBZGAFJRBA-UHFFFAOYSA-N 0 0 231.299 1.757 10 30 BDEERN Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000225121105 134351098 /nfs/dbraw/zinc/35/10/98/134351098.db2.gz RGZSJZNGYBDLKX-GXSJLCMTSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1cnc([C@H](C)NC(=O)C2(C#N)CCC2)o1 ZINC000226613747 134367883 /nfs/dbraw/zinc/36/78/83/134367883.db2.gz QQUUJAPNWKJZND-VIFPVBQESA-N 0 0 233.271 1.854 10 30 BDEERN C#CCOCCC(=O)N1CCC[C@H]1c1ccco1 ZINC000152141060 134494585 /nfs/dbraw/zinc/49/45/85/134494585.db2.gz GQPMNISOKKHIAR-LBPRGKRZSA-N 0 0 247.294 1.983 10 30 BDEERN C=CCCOCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000189784494 134551825 /nfs/dbraw/zinc/55/18/25/134551825.db2.gz RMQFLBURWZVETF-VXGBXAGGSA-N 0 0 241.331 1.510 10 30 BDEERN C=CCN(CCOC)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000191975698 134581159 /nfs/dbraw/zinc/58/11/59/134581159.db2.gz QWAPSNZOPUDZOJ-QWRGUYRKSA-N 0 0 227.304 1.215 10 30 BDEERN CCO[C@H]1C[C@@H](NCC#N)C12CCOCC2 ZINC000367016527 134597414 /nfs/dbraw/zinc/59/74/14/134597414.db2.gz QSZMUIRFMKZWHR-MNOVXSKESA-N 0 0 224.304 1.074 10 30 BDEERN N#CCC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000044420637 134609157 /nfs/dbraw/zinc/60/91/57/134609157.db2.gz GPGQNAVAZXTPQF-ZJUUUORDSA-N 0 0 208.261 1.070 10 30 BDEERN C[C@@H](NC(=O)C(C)(C)C#N)[C@H]1CCCO1 ZINC000044351902 134609168 /nfs/dbraw/zinc/60/91/68/134609168.db2.gz WTCUQWFCXNKAEK-RKDXNWHRSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1CCO[C@H]1C(C)C ZINC000408272621 134658971 /nfs/dbraw/zinc/65/89/71/134658971.db2.gz GVSDEPSBCXNKHS-MXWKQRLJSA-N 0 0 224.304 1.466 10 30 BDEERN COC[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000103433520 134845542 /nfs/dbraw/zinc/84/55/42/134845542.db2.gz LIBQBLGRVDOINN-MWLCHTKSSA-N 0 0 212.293 1.323 10 30 BDEERN C[C@@H]1CN(C[C@@H](C#N)CCC#N)C[C@@H](C)O1 ZINC000249524556 135040840 /nfs/dbraw/zinc/04/08/40/135040840.db2.gz RGWRWOBMOMQYBM-IJLUTSLNSA-N 0 0 221.304 1.539 10 30 BDEERN CN1CCN(C(=O)C2CCCCCC2)C[C@H]1C#N ZINC000336058850 135047602 /nfs/dbraw/zinc/04/76/02/135047602.db2.gz PNRBWGOGPXYQOX-CYBMUJFWSA-N 0 0 249.358 1.623 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCCOC1 ZINC000250638336 135056926 /nfs/dbraw/zinc/05/69/26/135056926.db2.gz GLCPOHUDASUBTJ-GARJFASQSA-N 0 0 222.288 1.221 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCCO[C@H]1C ZINC000253282031 135125629 /nfs/dbraw/zinc/12/56/29/135125629.db2.gz XZOKGBQEFCRKEJ-AEJSXWLSSA-N 0 0 210.277 1.220 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CCCSC1 ZINC000259693068 135143972 /nfs/dbraw/zinc/14/39/72/135143972.db2.gz CCBZMWCAUXNOTO-DCAQKATOSA-N 0 0 238.356 1.938 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1ccncc1 ZINC000259939958 135145276 /nfs/dbraw/zinc/14/52/76/135145276.db2.gz KSDXOCAMNZZPGN-VXGBXAGGSA-N 0 0 229.283 1.433 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Cc1ccncc1 ZINC000259939925 135145550 /nfs/dbraw/zinc/14/55/50/135145550.db2.gz KSDXOCAMNZZPGN-NWDGAFQWSA-N 0 0 229.283 1.433 10 30 BDEERN Cc1noc(C)c1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000260011507 135146322 /nfs/dbraw/zinc/14/63/22/135146322.db2.gz NXZAFASVRDPDPD-NXEZZACHSA-N 0 0 233.271 1.714 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)N2CCSC[C@@H]2C#N)O1 ZINC000342112015 135248656 /nfs/dbraw/zinc/24/86/56/135248656.db2.gz ZVPHEKAACAGDBA-UTLUCORTSA-N 0 0 240.328 1.021 10 30 BDEERN C[C@@H](C#N)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000081535406 135387991 /nfs/dbraw/zinc/38/79/91/135387991.db2.gz SRSUHWHWQOSVSF-LURJTMIESA-N 0 0 245.208 1.025 10 30 BDEERN CN(CC#N)C[C@H]1Cc2ccccc2O1 ZINC000090874871 135555410 /nfs/dbraw/zinc/55/54/10/135555410.db2.gz NHUXJJVDSCIAER-LLVKDONJSA-N 0 0 202.257 1.445 10 30 BDEERN CC1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CCC1 ZINC000334865026 135827084 /nfs/dbraw/zinc/82/70/84/135827084.db2.gz PQRHSPULKIVMRM-NXEZZACHSA-N 0 0 206.289 1.985 10 30 BDEERN C=CCCS(=O)(=O)N1C[C@H]2CCC[C@H]21 ZINC000335337350 136044369 /nfs/dbraw/zinc/04/43/69/136044369.db2.gz VVXFYTBGEOJTCR-NXEZZACHSA-N 0 0 215.318 1.377 10 30 BDEERN O=C1c2ccccc2C(=O)N1CC[C@H]1CO1 ZINC000001585947 397917822 /nfs/dbraw/zinc/91/78/22/397917822.db2.gz KPQFNAHIBWPUSX-QMMMGPOBSA-N 0 0 217.224 1.072 10 30 BDEERN CC(/C=C/[C@@](C)(O)C1(C#N)CC1)=C/C(N)=O ZINC000584623315 398078985 /nfs/dbraw/zinc/07/89/85/398078985.db2.gz ZQGKGRLFAYKONT-FFHUSBLUSA-N 0 0 220.272 1.029 10 30 BDEERN CN(N)c1nsc(-c2ccccc2)c1C#N ZINC000584656931 398084850 /nfs/dbraw/zinc/08/48/50/398084850.db2.gz UWHNHFPPCSWSQE-UHFFFAOYSA-N 0 0 230.296 1.992 10 30 BDEERN C#C[C@H](O)c1ccc(F)cc1NC(C)=O ZINC000584646657 398086395 /nfs/dbraw/zinc/08/63/95/398086395.db2.gz UNIDZUUJFLCVLL-NSHDSACASA-N 0 0 207.204 1.451 10 30 BDEERN Cc1ccc([N+](=O)[O-])cc1COS(C)(=O)=O ZINC000066322392 398090766 /nfs/dbraw/zinc/09/07/66/398090766.db2.gz TXWOZXPYUCCQFK-UHFFFAOYSA-N 0 0 245.256 1.379 10 30 BDEERN C[C@@H]1[C@@H](O)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000294930693 398102051 /nfs/dbraw/zinc/10/20/51/398102051.db2.gz GFJFANWDGVHLNX-RISCZKNCSA-N 0 0 230.311 1.903 10 30 BDEERN CC(C)Oc1ccc([C@H](C#N)NCCO)cc1 ZINC000020176500 167301298 /nfs/dbraw/zinc/30/12/98/167301298.db2.gz QZDMZPFDTWJVLB-ZDUSSCGKSA-N 0 0 234.299 1.620 10 30 BDEERN C=C(C)C(=O)OCCOC(=O)CCC(C)=O ZINC000116295761 409668326 /nfs/dbraw/zinc/66/83/26/409668326.db2.gz UZFRSVWBPXUPGW-UHFFFAOYSA-N 0 0 228.244 1.018 10 30 BDEERN C#CCNC(=O)[C@@H](C)Nc1ccccc1F ZINC000020366526 166183166 /nfs/dbraw/zinc/18/31/66/166183166.db2.gz ZQCHIMRZCSUECH-SECBINFHSA-N 0 0 220.247 1.376 10 30 BDEERN C#CCN[C@@](C)(C(=O)OC)c1ccccc1OC ZINC000051964221 166190644 /nfs/dbraw/zinc/19/06/44/166190644.db2.gz UDVIAEMEXWRFPW-CQSZACIVSA-N 0 0 247.294 1.306 10 30 BDEERN C#CCN[C@](C(=O)OC)(c1ccccc1)C(C)C ZINC000051963983 166191984 /nfs/dbraw/zinc/19/19/84/166191984.db2.gz AXUFGVFWIDSTAW-HNNXBMFYSA-N 0 0 245.322 1.934 10 30 BDEERN C#CCN[C@](C)(C(=O)OCC)c1ccccc1F ZINC000051965272 166192358 /nfs/dbraw/zinc/19/23/58/166192358.db2.gz MJVWMAMRDIXVSI-AWEZNQCLSA-N 0 0 249.285 1.827 10 30 BDEERN C#C[C@@H](C)NC(=O)OCc1ccccc1 ZINC000095774740 166209939 /nfs/dbraw/zinc/20/99/39/166209939.db2.gz PKTVPNRRPSWWMS-SNVBAGLBSA-N 0 0 203.241 1.935 10 30 BDEERN C#C[C@@H]1c2cc(O)c(OC)cc2CCN1C ZINC000045350516 166214177 /nfs/dbraw/zinc/21/41/77/166214177.db2.gz JQQBLCREULHWLC-LLVKDONJSA-N 0 0 217.268 1.563 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H]2CCCC[NH2+]2)c1 ZINC000019516898 166223065 /nfs/dbraw/zinc/22/30/65/166223065.db2.gz FOEHFOJEMVOERG-CYBMUJFWSA-N 0 0 228.295 1.749 10 30 BDEERN C=CCN(C(=O)c1ccc(=O)[nH]c1)C1CCCC1 ZINC000037841795 166312977 /nfs/dbraw/zinc/31/29/77/166312977.db2.gz ZHXCOMNVADAEDL-UHFFFAOYSA-N 0 0 246.310 1.946 10 30 BDEERN C=CCN(CC=C)C(=O)COc1ccccc1N ZINC000040222622 166327777 /nfs/dbraw/zinc/32/77/77/166327777.db2.gz UHODRGVTFJISAK-UHFFFAOYSA-N 0 0 246.310 1.848 10 30 BDEERN C=CCN1Cc2ccccc2O[C@H](C)C1=O ZINC000064542460 166361461 /nfs/dbraw/zinc/36/14/61/166361461.db2.gz PYEWKTVGKABUMJ-SNVBAGLBSA-N 0 0 217.268 1.982 10 30 BDEERN C=CCNC(=O)COc1ccc([C@@H](O)CC)cc1 ZINC000035628415 166372408 /nfs/dbraw/zinc/37/24/08/166372408.db2.gz SVCXWOUDCYSBSZ-ZDUSSCGKSA-N 0 0 249.310 1.811 10 30 BDEERN C=CCNC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000171449492 166376564 /nfs/dbraw/zinc/37/65/64/166376564.db2.gz XMJWMDSGNJMOOI-LLVKDONJSA-N 0 0 234.303 1.453 10 30 BDEERN C=CCNC(=O)N[C@H]1CCCn2nc(CC)nc21 ZINC000086990693 166381034 /nfs/dbraw/zinc/38/10/34/166381034.db2.gz BENJSHQTRMRLQV-VIFPVBQESA-N 0 0 249.318 1.161 10 30 BDEERN C=CCNc1ncnc(Cl)c1[N+](=O)[O-] ZINC000004243343 166410087 /nfs/dbraw/zinc/41/00/87/166410087.db2.gz YMARENHHKMSOFK-UHFFFAOYSA-N 0 0 214.612 1.636 10 30 BDEERN C=CCNc1sc(C#N)c(N)c1C#N ZINC000075604695 166410570 /nfs/dbraw/zinc/41/05/70/166410570.db2.gz AJOFYZTXFAWCJN-UHFFFAOYSA-N 0 0 204.258 1.672 10 30 BDEERN CC(C)C(=O)NCc1ccc(/C(N)=N/O)cc1 ZINC000050224050 166722481 /nfs/dbraw/zinc/72/24/81/166722481.db2.gz SOAFUUNTENLABR-UHFFFAOYSA-N 0 0 235.287 1.053 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)NC[C@H]1CCCO1 ZINC000044811895 167340506 /nfs/dbraw/zinc/34/05/06/167340506.db2.gz FCUTYPJBNISMPH-NXEZZACHSA-N 0 0 210.277 1.077 10 30 BDEERN CCN(CC/C(N)=N/O)c1nc(C)cc(C)n1 ZINC000042453301 169806882 /nfs/dbraw/zinc/80/68/82/169806882.db2.gz SBGWAMDXJBMKGG-UHFFFAOYSA-N 0 0 237.307 1.056 10 30 BDEERN Cc1[nH]c2c(c(=O)c1CC(C)C)CC(=O)N2 ZINC000037637922 168087426 /nfs/dbraw/zinc/08/74/26/168087426.db2.gz KHYIPNNGDABHCM-VIFPVBQESA-N 0 0 220.272 1.424 10 30 BDEERN CCNc1cc(C#N)ccc1C(=O)OC ZINC000039085335 170171464 /nfs/dbraw/zinc/17/14/64/170171464.db2.gz NODBKCIZFFCJFM-UHFFFAOYSA-N 0 0 204.229 1.777 10 30 BDEERN CCOC(=O)C(=O)C#Cc1ccccc1 ZINC000005324863 170183615 /nfs/dbraw/zinc/18/36/15/170183615.db2.gz XFVPFMQSFVCXOQ-UHFFFAOYSA-N 0 0 202.209 1.170 10 30 BDEERN CCOC(=O)CC[C@H](O)c1ccc(C#N)cc1 ZINC000055372911 170211702 /nfs/dbraw/zinc/21/17/02/170211702.db2.gz TUJICZFAIAXRQO-LBPRGKRZSA-N 0 0 233.267 1.935 10 30 BDEERN CCOC(=O)N(C)Cc1cccc(C#CCO)c1 ZINC000049589921 170237659 /nfs/dbraw/zinc/23/76/59/170237659.db2.gz AQZQXNJOWZSXKS-UHFFFAOYSA-N 0 0 247.294 1.619 10 30 BDEERN CCOC(=O)NC(=O)C#Cc1ccccc1 ZINC000068602092 170241114 /nfs/dbraw/zinc/24/11/14/170241114.db2.gz UAKAXMMJCPVGNY-UHFFFAOYSA-N 0 0 217.224 1.311 10 30 BDEERN CCOC(=O)[C@@]1(Cc2ccccc2)CO1 ZINC000040640231 170263223 /nfs/dbraw/zinc/26/32/23/170263223.db2.gz OJTHOWOLLNUERM-GFCCVEGCSA-N 0 0 206.241 1.561 10 30 BDEERN CCOC1=C(C)C(=O)C(=O)c2cccnc21 ZINC000006403856 170320293 /nfs/dbraw/zinc/32/02/93/170320293.db2.gz FXKOKNWZODELNW-UHFFFAOYSA-N 0 0 217.224 1.615 10 30 BDEERN CC[C@@H](C#N)[S@](=O)c1ccc(N)cc1 ZINC000043554181 170660121 /nfs/dbraw/zinc/66/01/21/170660121.db2.gz HBUGXUVDEVUMTP-LKFCYVNXSA-N 0 0 208.286 1.679 10 30 BDEERN CC#CC[C@@H](CO)Nc1nccnc1CCC ZINC000664058112 411833399 /nfs/dbraw/zinc/83/33/99/411833399.db2.gz NBTKGZDHGQDCEC-NSHDSACASA-N 0 0 233.315 1.615 10 30 BDEERN N#Cc1c(N)[nH]c2ccc(O)cc2c1=O ZINC000521399176 411971919 /nfs/dbraw/zinc/97/19/19/411971919.db2.gz IXTJVKIUGHWZPA-UHFFFAOYSA-N 0 0 201.185 1.100 10 30 BDEERN CC[C@@H]1O[C@@H](C)C2=C1C(=O)C(OC)=CC2=O ZINC000100252592 171153110 /nfs/dbraw/zinc/15/31/10/171153110.db2.gz TZWVAYGLCUVGID-XPUUQOCRSA-N 0 0 222.240 1.162 10 30 BDEERN CC[C@@](C)(C#N)NC(=O)c1ccc(O)cc1 ZINC000040357910 171164220 /nfs/dbraw/zinc/16/42/20/171164220.db2.gz IQNIIIIJGRUEET-LBPRGKRZSA-N 0 0 218.256 1.814 10 30 BDEERN CC[C@@](C)(CCO)Nc1cnc(C#N)cn1 ZINC000127249315 171166127 /nfs/dbraw/zinc/16/61/27/171166127.db2.gz NVERGCLVSUVWJN-NSHDSACASA-N 0 0 220.276 1.311 10 30 BDEERN CC[C@H](C#N)C(=O)N1[C@@H]2CC[C@H]1CC(O)C2 ZINC000104267760 171218608 /nfs/dbraw/zinc/21/86/08/171218608.db2.gz RATNBVKQSSXTDI-NFLHVTIKSA-N 0 0 222.288 1.050 10 30 BDEERN CC[C@H](C#N)[S@@](=O)c1ccc(N)cc1 ZINC000043554179 171221399 /nfs/dbraw/zinc/22/13/99/171221399.db2.gz HBUGXUVDEVUMTP-OTYXRUKQSA-N 0 0 208.286 1.679 10 30 BDEERN CC[C@H](C)CNc1ncc(N)cc1C#N ZINC000054466689 171288806 /nfs/dbraw/zinc/28/88/06/171288806.db2.gz KIXRLLUCYLVPSV-QMMMGPOBSA-N 0 0 204.277 1.993 10 30 BDEERN CC[C@H](C)NC(=O)c1ccc(C#CCCO)cc1 ZINC000037566993 171336070 /nfs/dbraw/zinc/33/60/70/171336070.db2.gz HZYYSVMYKJPKQB-LBPRGKRZSA-N 0 0 245.322 1.949 10 30 BDEERN CC[C@H](C)N[C@]1(C#N)COc2cc(O)ccc21 ZINC000038064331 171348451 /nfs/dbraw/zinc/34/84/51/171348451.db2.gz OKPUOYYWUBRIPB-TVQRCGJNSA-N 0 0 232.283 1.892 10 30 BDEERN CC[C@](C)(C#N)N1C(=O)CCCCC1=O ZINC000040366079 171690369 /nfs/dbraw/zinc/69/03/69/171690369.db2.gz YLJFBASDSQXRPK-LLVKDONJSA-N 0 0 208.261 1.608 10 30 BDEERN CCc1nn(-c2cccc(OC)c2)c(N)c1C#N ZINC000090415841 172037630 /nfs/dbraw/zinc/03/76/30/172037630.db2.gz QKKOAYHQYRAXAV-UHFFFAOYSA-N 0 0 242.282 1.897 10 30 BDEERN CCn1c(S[C@@H]2CCC[C@H]2C#N)n[nH]c1=O ZINC000061595364 172147996 /nfs/dbraw/zinc/14/79/96/172147996.db2.gz ARSJGYMZFUXCOZ-JGVFFNPUSA-N 0 0 238.316 1.376 10 30 BDEERN CN(C(=O)OC(C)(C)C)c1cnc(C#N)nc1 ZINC000095761148 172325275 /nfs/dbraw/zinc/32/52/75/172325275.db2.gz UWVOFPGZXCQFEE-UHFFFAOYSA-N 0 0 234.259 1.720 10 30 BDEERN CN(C)c1ccc([C@@H](C#N)NCCCO)cc1 ZINC000020174578 172559288 /nfs/dbraw/zinc/55/92/88/172559288.db2.gz MXZIOJXRPOMLLR-CYBMUJFWSA-N 0 0 233.315 1.289 10 30 BDEERN CN(CC(=O)NCC1CC1)c1ccc(C#N)cc1 ZINC000061956591 172611282 /nfs/dbraw/zinc/61/12/82/172611282.db2.gz XUNFWACEBNVZAS-UHFFFAOYSA-N 0 0 243.310 1.521 10 30 BDEERN CN(CCC#N)C(=O)c1ccc(F)c(N)c1 ZINC000035279745 172665483 /nfs/dbraw/zinc/66/54/83/172665483.db2.gz PXTOUHSQNPDXKG-UHFFFAOYSA-N 0 0 221.235 1.394 10 30 BDEERN CN1CCC/C1=[NH+]/[C@H](C(=O)[O-])C(C)(C)S ZINC000033882515 173002316 /nfs/dbraw/zinc/00/23/16/173002316.db2.gz IZXUNIXXQYSAGV-XNYAHFKXSA-N 0 0 230.333 1.272 10 30 BDEERN CN1CC[C@](C#N)(NC2CCCCCC2)C1 ZINC000061991101 173163179 /nfs/dbraw/zinc/16/31/79/173163179.db2.gz GAINXPNCNDQFQT-CYBMUJFWSA-N 0 0 221.348 1.897 10 30 BDEERN CNC(=O)COc1ccc(/C(C)=N/O)cc1 ZINC000019472340 173279147 /nfs/dbraw/zinc/27/91/47/173279147.db2.gz XMDBEBCIGGCQMD-MDWZMJQESA-N 0 0 222.244 1.010 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccccc1C#N ZINC000020308328 173295785 /nfs/dbraw/zinc/29/57/85/173295785.db2.gz PLRAORURUTZDRS-MRVPVSSYSA-N 0 0 203.245 1.105 10 30 BDEERN CNC(=O)[C@H](C)Nc1cccc(Cl)c1C#N ZINC000052904239 173303859 /nfs/dbraw/zinc/30/38/59/173303859.db2.gz QYXZHWKVPKGWFL-ZETCQYMHSA-N 0 0 237.690 1.758 10 30 BDEERN CNC(=O)[C@H](C)Nc1cccc(C#N)c1 ZINC000020309149 173303894 /nfs/dbraw/zinc/30/38/94/173303894.db2.gz NHVYMJPRRCDJSF-QMMMGPOBSA-N 0 0 203.245 1.105 10 30 BDEERN CNC(=S)N/N=C/C=C/c1ccco1 ZINC000029126796 173315836 /nfs/dbraw/zinc/31/58/36/173315836.db2.gz PXQQOJLIAMDKHD-OSVHTFQYSA-N 0 0 209.274 1.373 10 30 BDEERN CN[C@@H](C#N)Cn1cnc2ccccc21 ZINC000045321808 173410469 /nfs/dbraw/zinc/41/04/69/173410469.db2.gz IWYNZDHQRBGEEK-VIFPVBQESA-N 0 0 200.245 1.148 10 30 BDEERN CN[C@@H](C#N)CN1Cc2ccccc2C1 ZINC000050912124 173410518 /nfs/dbraw/zinc/41/05/18/173410518.db2.gz HJRQVAPHXNUWKW-LBPRGKRZSA-N 0 0 201.273 1.114 10 30 BDEERN CN[C@](C)(C#N)c1ccc(N(C)C)cc1 ZINC000037902542 173469844 /nfs/dbraw/zinc/46/98/44/173469844.db2.gz IMRWSPMXQSHTCM-GFCCVEGCSA-N 0 0 203.289 1.711 10 30 BDEERN COC(=O)C(O)=CC(=O)CCc1ccccc1 ZINC000100200496 173495276 /nfs/dbraw/zinc/49/52/76/173495276.db2.gz JHTUYTJVAMSEKY-XFXZXTDPSA-N 0 0 234.251 1.803 10 30 BDEERN COCCN(C1CC1)[C@H]1CCC[C@@H]1C#N ZINC000042518255 174285261 /nfs/dbraw/zinc/28/52/61/174285261.db2.gz YAMWHAYBGJVWSV-PWSUYJOCSA-N 0 0 208.305 1.789 10 30 BDEERN COCCN[C@@H](C#N)c1ccc(C(=O)OC)cc1 ZINC000053256252 174336886 /nfs/dbraw/zinc/33/68/86/174336886.db2.gz UPJSVLYIHYDCBI-LBPRGKRZSA-N 0 0 248.282 1.274 10 30 BDEERN COCCO[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000019847373 174366702 /nfs/dbraw/zinc/36/67/02/174366702.db2.gz IKRCXXKWLSBJKD-SNVBAGLBSA-N 0 0 248.282 1.548 10 30 BDEERN COCCSc1ncc(N)cc1C#N ZINC000037759447 174377533 /nfs/dbraw/zinc/37/75/33/174377533.db2.gz RHNAVKNSJCNXJC-UHFFFAOYSA-N 0 0 209.274 1.274 10 30 BDEERN CO[C@@H]1CCC[C@@H]1Nc1cc(C#N)ccn1 ZINC000050374316 174750241 /nfs/dbraw/zinc/75/02/41/174750241.db2.gz HTSZWWDFDNJOGU-WDEREUQCSA-N 0 0 217.272 1.933 10 30 BDEERN COc1cc2c(cc1OC)NC(=O)[C@@H](C#N)C2 ZINC000006017838 175024205 /nfs/dbraw/zinc/02/42/05/175024205.db2.gz PGTCFDLDCWVJQH-MRVPVSSYSA-N 0 0 232.239 1.338 10 30 BDEERN COc1ccc(-c2nc(CC#N)no2)cc1OC ZINC000071559576 175038286 /nfs/dbraw/zinc/03/82/86/175038286.db2.gz DMLYXLHKDVSDPX-UHFFFAOYSA-N 0 0 245.238 1.820 10 30 BDEERN COc1ccc(-c2nnc(/N=C/N(C)C)o2)cc1 ZINC000103525481 175041689 /nfs/dbraw/zinc/04/16/89/175041689.db2.gz XPQFXOWBMMKLPR-MDWZMJQESA-N 0 0 246.270 1.967 10 30 BDEERN COc1ccc(Br)cc1[C@H](N)C#N ZINC000036805054 175051367 /nfs/dbraw/zinc/05/13/67/175051367.db2.gz WVDPVITZGDHVOK-MRVPVSSYSA-N 0 0 241.088 1.981 10 30 BDEERN COc1ccc(C(=O)N2CCC[C@H]2C#N)cc1 ZINC000057518460 175057086 /nfs/dbraw/zinc/05/70/86/175057086.db2.gz KYXHGSAFENINSX-NSHDSACASA-N 0 0 230.267 1.823 10 30 BDEERN COc1ccc(OC)c2c1c(=O)ccn2CC#N ZINC000040175641 175171124 /nfs/dbraw/zinc/17/11/24/175171124.db2.gz FFTIJCIJIXQIJM-UHFFFAOYSA-N 0 0 244.250 1.542 10 30 BDEERN COc1ccc(OCCN[C@H](C)C#N)cc1 ZINC000020177599 175172454 /nfs/dbraw/zinc/17/24/54/175172454.db2.gz DVDDWFIMAHSGHB-SNVBAGLBSA-N 0 0 220.272 1.576 10 30 BDEERN COc1ccc([C@@H](N)C#N)cc1Br ZINC000038052187 175178928 /nfs/dbraw/zinc/17/89/28/175178928.db2.gz QLQDKZIIJDYXRA-QMMMGPOBSA-N 0 0 241.088 1.981 10 30 BDEERN COc1ccc([C@@H]2OCC[C@@H]2C=O)cc1 ZINC000033369643 175185857 /nfs/dbraw/zinc/18/58/57/175185857.db2.gz XIFDXQBILWEWGT-PWSUYJOCSA-N 0 0 206.241 1.972 10 30 BDEERN COc1ccc([C@H](N)C#N)c(OC)c1OC ZINC000019257782 175191370 /nfs/dbraw/zinc/19/13/70/175191370.db2.gz KUCAFTVVMGNMJG-MRVPVSSYSA-N 0 0 222.244 1.236 10 30 BDEERN COc1cccc(N2C[C@@H](C#N)CC2=O)c1 ZINC000011894317 175275687 /nfs/dbraw/zinc/27/56/87/175275687.db2.gz YPIKYEZLOWGZDV-SECBINFHSA-N 0 0 216.240 1.572 10 30 BDEERN COc1cccc(OCC[C@H](N)C#N)c1OC ZINC000019666736 175283391 /nfs/dbraw/zinc/28/33/91/175283391.db2.gz MNXIJKQGRRZJSE-VIFPVBQESA-N 0 0 236.271 1.324 10 30 BDEERN COc1ccccc1OCCCC/C(N)=N/O ZINC000049580349 175340324 /nfs/dbraw/zinc/34/03/24/175340324.db2.gz ASZCANNYHBJPKS-UHFFFAOYSA-N 0 0 238.287 1.991 10 30 BDEERN C[C@@H](c1ccccc1)S(=O)(=O)CC#N ZINC000058254981 176021760 /nfs/dbraw/zinc/02/17/60/176021760.db2.gz PKKBABJMSCWQJY-VIFPVBQESA-N 0 0 209.270 1.686 10 30 BDEERN C[C@@H]1CC(C)(C)C[C@@](C#N)(NCCO)C1 ZINC000053707902 176052403 /nfs/dbraw/zinc/05/24/03/176052403.db2.gz FDBUGTNOBJXZCV-PWSUYJOCSA-N 0 0 210.321 1.677 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)NCc1cccc(/C(N)=N/O)c1 ZINC000050223993 176386546 /nfs/dbraw/zinc/38/65/46/176386546.db2.gz ANIOVCRSGNIBKU-KCJUWKMLSA-N 0 0 247.298 1.053 10 30 BDEERN C[C@@H](NC[C@H](C)C#N)c1cc(O)ccc1O ZINC000054179370 176553610 /nfs/dbraw/zinc/55/36/10/176553610.db2.gz LGSYYASSKFVINJ-RKDXNWHRSA-N 0 0 220.272 1.908 10 30 BDEERN C[C@H]1CN(C(=O)c2c[nH]c(C#N)c2)C[C@H](C)O1 ZINC000181144044 177225795 /nfs/dbraw/zinc/22/57/95/177225795.db2.gz TXVXTRGAPRFPBK-IUCAKERBSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C#CCO)cc1 ZINC000052299345 177348706 /nfs/dbraw/zinc/34/87/06/177348706.db2.gz GHVNWXMOUQZLPU-GWCFXTLKSA-N 0 0 229.279 1.169 10 30 BDEERN C[C@H]1C[C@H]1C(=O)Nc1ccc(N)cc1C#N ZINC000036737833 177377148 /nfs/dbraw/zinc/37/71/48/177377148.db2.gz DDTJEKYJLQTGMW-OIBJUYFYSA-N 0 0 215.256 1.735 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccccc1C#CCCO ZINC000052299467 177385400 /nfs/dbraw/zinc/38/54/00/177385400.db2.gz FWBXPMGXGWAKFK-SMDDNHRTSA-N 0 0 243.306 1.559 10 30 BDEERN C[C@H]1Cc2cc([C@H]3CO3)ccc2C(=O)O1 ZINC000145746734 177389113 /nfs/dbraw/zinc/38/91/13/177389113.db2.gz GDYZAIROCXYGSI-WRWORJQWSA-N 0 0 204.225 1.859 10 30 BDEERN Cc1nc[nH]c1CN=Nc1ccc(Cl)nn1 ZINC000095932833 177527642 /nfs/dbraw/zinc/52/76/42/177527642.db2.gz CQQUBSLJCRPTDJ-PQMHYQBVSA-N 0 0 236.666 1.608 10 30 BDEERN Cc1c(N)cccc1N(CC#N)CC#N ZINC000062723962 177614485 /nfs/dbraw/zinc/61/44/85/177614485.db2.gz XUZDADFLBIUSFJ-UHFFFAOYSA-N 0 0 200.245 1.431 10 30 BDEERN CC#CCCNC(=O)[C@H]1CCO[C@@H]1CC ZINC000234089303 643468979 /nfs/dbraw/zinc/46/89/79/643468979.db2.gz ZQSNZVKMHXMPNB-WDEREUQCSA-N 0 0 209.289 1.331 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(OC(C)C)CC1 ZINC000652399611 487945621 /nfs/dbraw/zinc/94/56/21/487945621.db2.gz VREXSFVOYAHOAL-LLVKDONJSA-N 0 0 227.304 1.515 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)NC2(C#N)CCC2)O1 ZINC000150948122 323003665 /nfs/dbraw/zinc/00/36/65/323003665.db2.gz XYTKADDAVVKAGK-BDAKNGLRSA-N 0 0 208.261 1.116 10 30 BDEERN COC[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000171536969 323034049 /nfs/dbraw/zinc/03/40/49/323034049.db2.gz KMDQYFOFZZNDHG-JTQLQIEISA-N 0 0 224.304 1.612 10 30 BDEERN N#Cc1ccc(NCC2CC(O)C2)cn1 ZINC000122469518 324046196 /nfs/dbraw/zinc/04/61/96/324046196.db2.gz JVIIOXRCDAPLCK-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000127415378 324766654 /nfs/dbraw/zinc/76/66/54/324766654.db2.gz QNADCUFNWWIIBB-GHMZBOCLSA-N 0 0 227.304 1.263 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000130647775 325076250 /nfs/dbraw/zinc/07/62/50/325076250.db2.gz JKMQADYFZCXEIM-UWVGGRQHSA-N 0 0 210.277 1.316 10 30 BDEERN CC[C@]1(C)C[C@@H]1C(=O)N1CCO[C@H](C#N)C1 ZINC000134293075 325352664 /nfs/dbraw/zinc/35/26/64/325352664.db2.gz KJBXEQFMMAJSIZ-CKYFFXLPSA-N 0 0 222.288 1.174 10 30 BDEERN C[C@H](N[C@H]1CCC[C@H]1C#N)C(=O)N1CCCCC1 ZINC000252799983 325696923 /nfs/dbraw/zinc/69/69/23/325696923.db2.gz VBOLISGUSUPEAV-AVGNSLFASA-N 0 0 249.358 1.669 10 30 BDEERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@H]2C#N)CO1 ZINC000253362245 325720059 /nfs/dbraw/zinc/72/00/59/325720059.db2.gz GBCASSVMYXGAIS-VPOLOUISSA-N 0 0 222.288 1.220 10 30 BDEERN Cc1nc(CN(C)c2ccc(C#N)nn2)cs1 ZINC000301846650 488025779 /nfs/dbraw/zinc/02/57/79/488025779.db2.gz UKHUEVFCNWJFER-UHFFFAOYSA-N 0 0 245.311 1.750 10 30 BDEERN C=CCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000129178688 490602737 /nfs/dbraw/zinc/60/27/37/490602737.db2.gz ZJVJKUUDJBFUPB-NXEZZACHSA-N 0 0 233.333 1.002 10 30 BDEERN Cc1nn(CCOCCC#N)c(C)c1N ZINC000385293739 582803129 /nfs/dbraw/zinc/80/31/29/582803129.db2.gz CUUVQBRWVNPWAI-UHFFFAOYSA-N 0 0 208.265 1.012 10 30 BDEERN C=CCCCC(=O)NC[C@H](C)N1CCOCC1 ZINC000175261390 534658738 /nfs/dbraw/zinc/65/87/38/534658738.db2.gz VNUCLUXKXLQHGI-LBPRGKRZSA-N 0 0 240.347 1.180 10 30 BDEERN CN(CCOS(C)(=O)=O)c1ccccc1 ZINC000118815328 522904762 /nfs/dbraw/zinc/90/47/62/522904762.db2.gz CKTXORVHLUSCBE-UHFFFAOYSA-N 0 0 229.301 1.099 10 30 BDEERN CN(C)C=Nc1nonc1-c1ccccc1 ZINC000254874934 524041556 /nfs/dbraw/zinc/04/15/56/524041556.db2.gz SYGAKUPMRSGIIO-UHFFFAOYSA-N 0 0 216.244 1.958 10 30 BDEERN CC(=O)Nc1cccc2c1CCN([C@H](C)C#N)C2 ZINC000181567135 534763007 /nfs/dbraw/zinc/76/30/07/534763007.db2.gz DJHRESQNXJYTAO-SNVBAGLBSA-N 0 0 243.310 1.915 10 30 BDEERN Cc1cccc(COS(C)(=O)=O)c1C ZINC000115613763 524444814 /nfs/dbraw/zinc/44/48/14/524444814.db2.gz GHZDKEYQEJQMFF-UHFFFAOYSA-N 0 0 214.286 1.780 10 30 BDEERN C[C@H]1Cc2cc(CC=O)ccc2C(=O)O1 ZINC000145576596 524979893 /nfs/dbraw/zinc/97/98/93/524979893.db2.gz NEKPPRBMPMNRST-QMMMGPOBSA-N 0 0 204.225 1.529 10 30 BDEERN C=CCN(CC=C)Cc1nnc(CC)n1C ZINC000195430949 534830679 /nfs/dbraw/zinc/83/06/79/534830679.db2.gz JGKZWUMFIPOVKL-UHFFFAOYSA-N 0 0 220.320 1.552 10 30 BDEERN C=CCN(CCO)c1ccc([N+](=O)[O-])c(C)c1 ZINC000157706858 534833758 /nfs/dbraw/zinc/83/37/58/534833758.db2.gz NNNFPAQOHBIBNQ-UHFFFAOYSA-N 0 0 236.271 1.888 10 30 BDEERN C=CCNc1ncnc(N2CCC(C)CC2)c1N ZINC000040708864 534866384 /nfs/dbraw/zinc/86/63/84/534866384.db2.gz CFHILYDJRQMZNO-UHFFFAOYSA-N 0 0 247.346 1.893 10 30 BDEERN COc1cccc(COS(C)(=O)=O)c1OC ZINC000115613977 526055323 /nfs/dbraw/zinc/05/53/23/526055323.db2.gz CXDSJKAOPRXIBD-UHFFFAOYSA-N 0 0 246.284 1.180 10 30 BDEERN Cc1noc(CC#N)c1Br ZINC000026506470 526591711 /nfs/dbraw/zinc/59/17/11/526591711.db2.gz XDSHSQLVGMQJLW-UHFFFAOYSA-N 0 0 201.023 1.812 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(C)C ZINC000300847686 527405812 /nfs/dbraw/zinc/40/58/12/527405812.db2.gz DWNYVQPEDDINIF-OUAUKWLOSA-N 0 0 209.289 1.328 10 30 BDEERN O=c1nc(-c2ccccc2)cc(C=NO)[nH]1 ZINC000301055200 527642894 /nfs/dbraw/zinc/64/28/94/527642894.db2.gz YKWAHYNYEWZOPG-UHFFFAOYSA-N 0 0 215.212 1.657 10 30 BDEERN CC1=C(C(=O)N2CCN(C)[C@H](C#N)C2)CCC1 ZINC000336606312 535219092 /nfs/dbraw/zinc/21/90/92/535219092.db2.gz GTOJFNHXECJHTI-LLVKDONJSA-N 0 0 233.315 1.153 10 30 BDEERN CCn1nncc1C(=O)N[C@H](C)CC1CC1 ZINC000328815397 535921279 /nfs/dbraw/zinc/92/12/79/535921279.db2.gz GPQIODHATRENSB-MRVPVSSYSA-N 0 0 222.292 1.791 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N1CCS[C@@H](C)C1 ZINC000137164213 535968473 /nfs/dbraw/zinc/96/84/73/535968473.db2.gz RBDVDASOQHQACL-ONGXEEELSA-N 0 0 226.345 1.890 10 30 BDEERN CC(C)(C#N)CCCCn1ncc(N)n1 ZINC000725250679 538028171 /nfs/dbraw/zinc/02/81/71/538028171.db2.gz OHHQSIIFVKFOSR-UHFFFAOYSA-N 0 0 207.281 1.580 10 30 BDEERN CN(C)c1ccc([C@@]2(C)O[C@H]2C#N)cc1 ZINC000307483319 566279221 /nfs/dbraw/zinc/27/92/21/566279221.db2.gz SMYKYZGUUPNPSO-NWDGAFQWSA-N 0 0 202.257 1.890 10 30 BDEERN COC[C@]1(C(C)C)O[C@]1(Cl)C(=O)OC ZINC000234749903 582488565 /nfs/dbraw/zinc/48/85/65/582488565.db2.gz ZQWHEHOWNGKUGT-RKDXNWHRSA-N 0 0 222.668 1.166 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H](CCCC)NC1=S ZINC000757133334 582509801 /nfs/dbraw/zinc/50/98/01/582509801.db2.gz HWROZTNRPYQHNA-BDAKNGLRSA-N 0 0 226.345 1.836 10 30 BDEERN COc1nc(N(C)C)sc1CS ZINC000757163920 582545541 /nfs/dbraw/zinc/54/55/41/582545541.db2.gz UUXKKMPOMRJPBU-UHFFFAOYSA-N 0 0 204.320 1.648 10 30 BDEERN COC[C@H](C)C(=O)[C@H](C#N)c1ccccn1 ZINC000103638110 586171802 /nfs/dbraw/zinc/17/18/02/586171802.db2.gz XPAHBSPJELESED-VHSXEESVSA-N 0 0 218.256 1.540 10 30 BDEERN COc1nc2sccn2c1CS ZINC000757161290 586431214 /nfs/dbraw/zinc/43/12/14/586431214.db2.gz XXCNXBFQZPEWOQ-UHFFFAOYSA-N 0 0 200.288 1.834 10 30 BDEERN COC(=O)Cc1ccc(CS)s1 ZINC000757161341 586431942 /nfs/dbraw/zinc/43/19/42/586431942.db2.gz YIUIUQVWNKYWCB-UHFFFAOYSA-N 0 0 202.300 1.893 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1CC1(Cl)Cl ZINC000125469596 590165492 /nfs/dbraw/zinc/16/54/92/590165492.db2.gz DGYHZMMPOZPYHK-UHNVWZDZSA-N 0 0 207.060 1.208 10 30 BDEERN C#CC[C@H](OC(=O)[C@@H]1CC[C@@H](C)O1)C1CC1 ZINC000126191456 590246956 /nfs/dbraw/zinc/24/69/56/590246956.db2.gz NBCDSCWKHXWZMY-USWWRNFRSA-N 0 0 222.284 1.899 10 30 BDEERN C[C@H](O)c1ccn(Cc2ccc(C#N)cc2F)n1 ZINC000128933489 591189749 /nfs/dbraw/zinc/18/97/49/591189749.db2.gz MOZGTADMFVTTGV-VIFPVBQESA-N 0 0 245.257 1.995 10 30 BDEERN C#CCN(CC)c1cc(C)[nH+]cc1C(=O)[O-] ZINC000130208661 591449003 /nfs/dbraw/zinc/44/90/03/591449003.db2.gz BQVKYKGBXYLHIT-UHFFFAOYSA-N 0 0 218.256 1.548 10 30 BDEERN C#CCCCCNC(=O)NCCn1cc(C)cn1 ZINC000134087710 591887328 /nfs/dbraw/zinc/88/73/28/591887328.db2.gz SRTUVAVMOQKDAE-UHFFFAOYSA-N 0 0 248.330 1.294 10 30 BDEERN C#CC(C)(C)Nc1ncncc1C(=O)OC ZINC000300929027 592525288 /nfs/dbraw/zinc/52/52/88/592525288.db2.gz QRVCOWUSQXPPAK-UHFFFAOYSA-N 0 0 219.244 1.087 10 30 BDEERN Cc1nc(C#N)cc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000308435818 631330267 /nfs/dbraw/zinc/33/02/67/631330267.db2.gz WFWROYAENGJZLF-GMSGAONNSA-N 0 0 218.260 1.246 10 30 BDEERN Cc1cc(C)nc(C(=O)N[C@H](C)C#N)c1 ZINC000308777279 631379594 /nfs/dbraw/zinc/37/95/94/631379594.db2.gz IVNLHPAZTBNMTR-SECBINFHSA-N 0 0 203.245 1.340 10 30 BDEERN CC(C)NC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176096120 631512200 /nfs/dbraw/zinc/51/22/00/631512200.db2.gz MGHJCEZUDUZRFF-GMTAPVOTSA-N 0 0 234.299 1.266 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1cncc(F)c1 ZINC000255886385 632901345 /nfs/dbraw/zinc/90/13/45/632901345.db2.gz ZHKHEYUMDPKUKP-YAJNLLPGSA-N 0 0 219.219 1.262 10 30 BDEERN N#C[C@H](OC(=O)[C@H]1C[C@H]1C1CC1)C1CC1 ZINC000176170303 633807266 /nfs/dbraw/zinc/80/72/66/633807266.db2.gz PGXAYDPXUQJXPG-DCAQKATOSA-N 0 0 205.257 1.878 10 30 BDEERN C[C@H](NC(=O)N1CCCO1)[C@H]1CCCO1 ZINC000328801794 633843703 /nfs/dbraw/zinc/84/37/03/633843703.db2.gz ALPAJNUIRWTUOC-DTWKUNHWSA-N 0 0 214.265 1.105 10 30 BDEERN CCOC(CN[C@@H]1CCC[C@H]1C#N)OCC ZINC000309942745 633967344 /nfs/dbraw/zinc/96/73/44/633967344.db2.gz CDCLPGPACPEQBV-WDEREUQCSA-N 0 0 226.320 1.667 10 30 BDEERN C=C(Br)CNC(=O)N[C@@H]1C[C@@H]1C ZINC000170813082 636543031 /nfs/dbraw/zinc/54/30/31/636543031.db2.gz ZOZMSFRURQNLGN-CAHLUQPWSA-N 0 0 233.109 1.603 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H](O)c1ccccc1 ZINC000225290879 640680667 /nfs/dbraw/zinc/68/06/67/640680667.db2.gz BCKMYNULRSLUEV-AVGNSLFASA-N 0 0 244.294 1.528 10 30 BDEERN C=CCOC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000058800886 640744035 /nfs/dbraw/zinc/74/40/35/640744035.db2.gz GMYLJKCMLGDVGU-MRVPVSSYSA-N 0 0 223.228 1.127 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)N1CCC(C#N)CC1 ZINC000171471541 640977369 /nfs/dbraw/zinc/97/73/69/640977369.db2.gz VBOSSNAMXHDMQD-WCBMZHEXSA-N 0 0 207.277 1.340 10 30 BDEERN CC(=O)N(C)c1cccc(C(=O)/C=C\N(C)C)c1 ZINC000199944206 641020044 /nfs/dbraw/zinc/02/00/44/641020044.db2.gz CWHTXVLCGAQQRA-HJWRWDBZSA-N 0 0 246.310 1.927 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2nc(C)cc(C#N)n2)C1 ZINC000231923699 641215506 /nfs/dbraw/zinc/21/55/06/641215506.db2.gz RPXDQJCAKWTSIT-LLVKDONJSA-N 0 0 244.298 1.462 10 30 BDEERN C#CCCCCC(=O)NC[C@@H](O)C(C)(C)C ZINC000324338179 641707602 /nfs/dbraw/zinc/70/76/02/641707602.db2.gz LYRDOHJACRHIAN-LLVKDONJSA-N 0 0 225.332 1.703 10 30 BDEERN C#CCCCC(=O)NC[C@H]1CCCC[C@H]1O ZINC000192133089 641964623 /nfs/dbraw/zinc/96/46/23/641964623.db2.gz OIHAZFBSZRKKKM-VXGBXAGGSA-N 0 0 223.316 1.457 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000233890971 642708387 /nfs/dbraw/zinc/70/83/87/642708387.db2.gz IEEVLYDSXTVOPJ-KXUCPTDWSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NCCCCC#N ZINC000233938813 642709894 /nfs/dbraw/zinc/70/98/94/642709894.db2.gz JGGYBQAQFYNTLM-QWRGUYRKSA-N 0 0 224.304 1.612 10 30 BDEERN C#CCC(C)(C)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000184900566 643250099 /nfs/dbraw/zinc/25/00/99/643250099.db2.gz BPUBZDBRIBOWGE-QWRGUYRKSA-N 0 0 223.316 1.672 10 30 BDEERN Cc1cncc(/C=C\C(=O)N[C@H](C)C#N)c1 ZINC000255058092 643341652 /nfs/dbraw/zinc/34/16/52/643341652.db2.gz CNBFFKQLXYSEPQ-UMBAGQNISA-N 0 0 215.256 1.432 10 30 BDEERN CCn1ncc(/C=C\C(=O)c2cnn(C)c2)c1C ZINC000096577635 644822089 /nfs/dbraw/zinc/82/20/89/644822089.db2.gz JJVADHLQEWZNIK-WAYWQWQTSA-N 0 0 244.298 1.841 10 30 BDEERN COCC1CC(Nc2cc(C#N)nc(C)n2)C1 ZINC000713915918 712472788 /nfs/dbraw/zinc/47/27/88/712472788.db2.gz MUQVJXRVVWTNQY-UHFFFAOYSA-N 0 0 232.287 1.494 10 30 BDEERN C[C@@H](CC#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700636676 712003553 /nfs/dbraw/zinc/00/35/53/712003553.db2.gz BCGSPLFPVGMCSG-GXFFZTMASA-N 0 0 244.294 1.546 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C#Cc1ccccc1 ZINC000701213366 712018444 /nfs/dbraw/zinc/01/84/44/712018444.db2.gz OMPNDRABJOUGIZ-ZIAGYGMSSA-N 0 0 238.290 1.847 10 30 BDEERN N#Cc1cc(F)ccc1N[C@@H]1CNOC1 ZINC000705600649 712134319 /nfs/dbraw/zinc/13/43/19/712134319.db2.gz NGKUIEHVMIEVNC-SECBINFHSA-N 0 0 207.208 1.013 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000706811839 712156741 /nfs/dbraw/zinc/15/67/41/712156741.db2.gz WQUZEIZNBAXWDV-GHMZBOCLSA-N 0 0 222.288 1.316 10 30 BDEERN CSC1CC(Nc2ccnc(C#N)n2)C1 ZINC000708280725 712185754 /nfs/dbraw/zinc/18/57/54/712185754.db2.gz CTIGLOMTNJRVQA-UHFFFAOYSA-N 0 0 220.301 1.076 10 30 BDEERN C=CCCS(=O)(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000711010003 712274425 /nfs/dbraw/zinc/27/44/25/712274425.db2.gz FBCURODAHMZZIB-LLVKDONJSA-N 0 0 245.344 1.193 10 30 BDEERN C[C@@H](C(N)=O)N(C)c1cccc(F)c1C#N ZINC000711062656 712277540 /nfs/dbraw/zinc/27/75/40/712277540.db2.gz PJLRSIOIMHZBQH-ZETCQYMHSA-N 0 0 221.235 1.007 10 30 BDEERN COC[C@@](C)([NH2+]CCCC(C)(C)C#N)C(=O)[O-] ZINC000328574704 971509984 /nfs/dbraw/zinc/50/99/84/971509984.db2.gz XDOILRQCPHHALX-GFCCVEGCSA-N 0 0 242.319 1.396 10 30 BDEERN C#CC[N@@H+](CCC1=CCCCC1)CC(=O)[O-] ZINC000385242372 951278722 /nfs/dbraw/zinc/27/87/22/951278722.db2.gz VSFMJKOHECKVGA-UHFFFAOYSA-N 0 0 221.300 1.897 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CC1(CC#N)CC1 ZINC000397058289 951510536 /nfs/dbraw/zinc/51/05/36/951510536.db2.gz BSSNOUKYMNBQHM-WDEREUQCSA-N 0 0 236.315 1.865 10 30 BDEERN C=CC[N@@H+](CCCCC(=O)[O-])CCOC ZINC000382479975 971816436 /nfs/dbraw/zinc/81/64/36/971816436.db2.gz NKBVTIKKFSIJMS-UHFFFAOYSA-N 0 0 215.293 1.376 10 30 BDEERN C=CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cn1 ZINC000382488430 971817821 /nfs/dbraw/zinc/81/78/21/971817821.db2.gz YBASVACPXXTHSR-UHFFFAOYSA-N 0 0 220.272 1.788 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](SC)C1 ZINC000383002817 971844436 /nfs/dbraw/zinc/84/44/36/971844436.db2.gz FBBCIJHOOZGQCS-HTQZYQBOSA-N 0 0 201.291 1.063 10 30 BDEERN C#C[C@](C)(CC)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000384162795 971914277 /nfs/dbraw/zinc/91/42/77/971914277.db2.gz KISNCMGSRFATLU-GFCCVEGCSA-N 0 0 221.256 1.869 10 30 BDEERN C[C@H]1CC[N@H+](CCOCCC#N)[C@H](C(=O)[O-])C1 ZINC000385333942 971996437 /nfs/dbraw/zinc/99/64/37/971996437.db2.gz VMGIHBZFVNRWJV-QWRGUYRKSA-N 0 0 240.303 1.102 10 30 BDEERN C=CCOCC[N@H+]1CCCCC[C@@H]1C(=O)[O-] ZINC000385860594 972019317 /nfs/dbraw/zinc/01/93/17/972019317.db2.gz WONPQEBEINSXOC-LLVKDONJSA-N 0 0 227.304 1.518 10 30 BDEERN CC[N@H+](C[C@H](C)C#N)[C@H](CC(C)C)C(=O)[O-] ZINC000695085399 954805463 /nfs/dbraw/zinc/80/54/63/954805463.db2.gz ZIPHSBCKHOBLQY-GHMZBOCLSA-N 0 0 226.320 1.967 10 30 BDEERN CC[N@H+](CC#Cc1ccccc1)[C@H](C)C(=O)[O-] ZINC000707911260 954978715 /nfs/dbraw/zinc/97/87/15/954978715.db2.gz FPEGQKBABGXSIU-GFCCVEGCSA-N 0 0 231.295 1.833 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCO[C@H](C)C1)C(=O)[O-] ZINC000387012702 972096639 /nfs/dbraw/zinc/09/66/39/972096639.db2.gz JMJSQOBXWYFTDO-BBBLOLIVSA-N 0 0 213.277 1.030 10 30 BDEERN C[C@H](C#N)OCC[N@@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C ZINC000397032966 968239739 /nfs/dbraw/zinc/23/97/39/968239739.db2.gz YNYLTJBEZRZMGJ-MXWKQRLJSA-N 0 0 240.303 1.100 10 30 BDEERN C[C@H]1CC[N@H+](CC2(CC#N)CC2)C[C@H]1C(=O)[O-] ZINC000693462836 968934810 /nfs/dbraw/zinc/93/48/10/968934810.db2.gz HRDIKVDDDZIZSA-WDEREUQCSA-N 0 0 236.315 1.723 10 30 BDEERN C=CC[C@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000320166263 970624275 /nfs/dbraw/zinc/62/42/75/970624275.db2.gz PTYONJOYNMIEAA-SECBINFHSA-N 0 0 215.293 1.014 10 30 BDEERN C#CCCCCC[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000686684579 976115468 /nfs/dbraw/zinc/11/54/68/976115468.db2.gz XFMVSCVUTMVVIE-LLVKDONJSA-N 0 0 211.305 1.879 10 30 BDEERN C=C[C@@H]([NH2+]C[C@]1(C)CC1(F)F)C(=O)[O-] ZINC000689342881 976251612 /nfs/dbraw/zinc/25/16/12/976251612.db2.gz AVWGKAXYWYPNMF-SVRRBLITSA-N 0 0 205.204 1.261 10 30 BDEERN N#CC1(C[NH+]2CCC(CC(=O)[O-])CC2)CC1 ZINC000691553061 976367682 /nfs/dbraw/zinc/36/76/82/976367682.db2.gz JTUIAWRDZFGCRP-UHFFFAOYSA-N 0 0 222.288 1.477 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCOC1(C)C)C(=O)[O-] ZINC000693062863 976586824 /nfs/dbraw/zinc/58/68/24/976586824.db2.gz AZHQHJSRVUPMIW-BDAKNGLRSA-N 0 0 213.277 1.030 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1CCOC1(C)C)C(=O)[O-] ZINC000693062872 976587139 /nfs/dbraw/zinc/58/71/39/976587139.db2.gz AZHQHJSRVUPMIW-DTWKUNHWSA-N 0 0 213.277 1.030 10 30 BDEERN C/C(=C/C(=O)[O-])C[NH+]1CCC(C#N)CC1 ZINC000694601413 976702084 /nfs/dbraw/zinc/70/20/84/976702084.db2.gz HPIHNTPKIKJWFX-TWGQIWQCSA-N 0 0 208.261 1.253 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000695711144 976803376 /nfs/dbraw/zinc/80/33/76/976803376.db2.gz RYZUQIDCMUIELB-ZJUUUORDSA-N 0 0 242.344 1.571 10 30 BDEERN C[C@H](CCC#N)[NH+]1CCC2(C[C@@H]2C(=O)[O-])CC1 ZINC000695715594 976803889 /nfs/dbraw/zinc/80/38/89/976803889.db2.gz FTMIPHIMNDQVIY-GHMZBOCLSA-N 0 0 236.315 1.865 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(C)C)C1 ZINC000703645883 977173892 /nfs/dbraw/zinc/17/38/92/977173892.db2.gz HZOLPGPBFUPKKC-MNOVXSKESA-N 0 0 211.305 1.994 10 30 BDEERN C[C@@]1(C(=O)[O-])CCC[N@H+](CC2(C#N)CC2)C1 ZINC000709439028 977457902 /nfs/dbraw/zinc/45/79/02/977457902.db2.gz LQSGRBHVNFKVRY-LLVKDONJSA-N 0 0 222.288 1.477 10 30 BDEERN C[C@H]1C[N@H+](CCCCC#N)C[C@]1(C)C(=O)[O-] ZINC000710160988 977488372 /nfs/dbraw/zinc/48/83/72/977488372.db2.gz NHGNEOQIMBDCEF-JQWIXIFHSA-N 0 0 224.304 1.723 10 30 BDEERN C=C(C)C[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC000711648269 977561573 /nfs/dbraw/zinc/56/15/73/977561573.db2.gz KTXOODMRLNBDTB-PWSUYJOCSA-N 0 0 209.289 1.892 10 30 BDEERN C=C(CC)C[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715628857 977776033 /nfs/dbraw/zinc/77/60/33/977776033.db2.gz UQGRCBSHJFEOLL-HTQZYQBOSA-N 0 0 219.231 1.508 10 30 BDEERN C=C(Cl)C[NH2+]C[C@@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715671405 977777695 /nfs/dbraw/zinc/77/76/95/977777695.db2.gz WNIWWSQHHYNCSQ-RITPCOANSA-N 0 0 225.622 1.294 10 30 BDEERN C#CC[C@H](COC)[NH2+][C@@H](CCCC)C(=O)[O-] ZINC000716850686 977859036 /nfs/dbraw/zinc/85/90/36/977859036.db2.gz ZSAWLVVJVWHTFS-MNOVXSKESA-N 0 0 227.304 1.258 10 30 BDEERN C=C[C@H]([NH2+]CCC(C)(C)COC)C(=O)[O-] ZINC000718948034 977983182 /nfs/dbraw/zinc/98/31/82/977983182.db2.gz HTYITOZYHOVIPT-VIFPVBQESA-N 0 0 215.293 1.278 10 30 BDEERN Cn1cncc1C#CC(=O)OC(C)(C)C ZINC000685953258 538897626 /nfs/dbraw/zinc/89/76/26/538897626.db2.gz KCUJCHCVTQIDCL-UHFFFAOYSA-N 0 0 206.245 1.113 10 30 BDEERN C#C[C@H](NC)c1occc1Br ZINC000575508894 398138244 /nfs/dbraw/zinc/13/82/44/398138244.db2.gz UHJPHYGMIJSHAM-ZETCQYMHSA-N 0 0 214.062 1.936 10 30 BDEERN C#CCN(C)CC(F)(F)CNCCC ZINC000685958248 538905222 /nfs/dbraw/zinc/90/52/22/538905222.db2.gz VOBLPOBZIHVJAM-UHFFFAOYSA-N 0 0 204.264 1.186 10 30 BDEERN C=CC(=O)C(=N)[C@@H](C)OCc1ccccc1 ZINC000685962098 538909253 /nfs/dbraw/zinc/90/92/53/538909253.db2.gz UKRLUSHTBXIEPA-ZWNOBZJWSA-N 0 0 217.268 1.121 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)ccn1 ZINC000235813374 136211129 /nfs/dbraw/zinc/21/11/29/136211129.db2.gz KRZWKMXIMLLWHM-RYUDHWBXSA-N 0 0 229.283 1.812 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@H]1[C@@H](C)C1(F)F ZINC000408231416 136212661 /nfs/dbraw/zinc/21/26/61/136212661.db2.gz HVKODEWWLAPHDN-BWZBUEFSSA-N 0 0 216.231 1.696 10 30 BDEERN N#C[C@@]1(c2ccccc2)CCC(=O)NC1 ZINC000308859096 136216951 /nfs/dbraw/zinc/21/69/51/136216951.db2.gz OWLJGHKAWSSCLM-LBPRGKRZSA-N 0 0 200.241 1.358 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CC[S@@](=O)C2)n1 ZINC000309891373 398177039 /nfs/dbraw/zinc/17/70/39/398177039.db2.gz CQRBLRBWJFVLDE-QLJPJBMISA-N 0 0 235.312 1.195 10 30 BDEERN C#C[C@H](O)c1ccc(Br)cc1N ZINC000575517321 398177590 /nfs/dbraw/zinc/17/75/90/398177590.db2.gz LIQKADPRZYMEOV-VIFPVBQESA-N 0 0 226.073 1.698 10 30 BDEERN O=C(C#Cc1ccccc1)NC[C@@H]1CCC[C@@H]1O ZINC000089162063 398194933 /nfs/dbraw/zinc/19/49/33/398194933.db2.gz LPMVTNBGSBRKIC-KBPBESRZSA-N 0 0 243.306 1.315 10 30 BDEERN Cc1cc(N(CCC#N)C(C)C)n2ncnc2n1 ZINC000042530838 178102023 /nfs/dbraw/zinc/10/20/23/178102023.db2.gz WASDSRJGIHQEDM-UHFFFAOYSA-N 0 0 244.302 1.561 10 30 BDEERN N#Cc1ccccc1[C@H]1CCCN(C(N)=O)C1 ZINC000616621991 398207139 /nfs/dbraw/zinc/20/71/39/398207139.db2.gz XLQDXQQRZNSFBT-NSHDSACASA-N 0 0 229.283 1.816 10 30 BDEERN Cc1cc(SCC[C@@H](N)C#N)n(C)n1 ZINC000062458373 178218593 /nfs/dbraw/zinc/21/85/93/178218593.db2.gz WXAWWEGNAZKKRX-MRVPVSSYSA-N 0 0 210.306 1.062 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1CCSCC[C@@H]1C ZINC000306642666 361774180 /nfs/dbraw/zinc/77/41/80/361774180.db2.gz UJHNQNVHESWJAD-DTWKUNHWSA-N 0 0 215.318 1.453 10 30 BDEERN COC(=O)C#Cc1cccc(N(C)C)c1 ZINC000070835500 361779618 /nfs/dbraw/zinc/77/96/18/361779618.db2.gz AXMQVRQZKUWNIE-UHFFFAOYSA-N 0 0 203.241 1.277 10 30 BDEERN COC(=O)C#Cc1cc(F)c(F)c(F)c1 ZINC000070835435 361780501 /nfs/dbraw/zinc/78/05/01/361780501.db2.gz IIRGPUYHBQGYHV-UHFFFAOYSA-N 0 0 214.142 1.628 10 30 BDEERN Cc1ccc(C#N)c(NCc2cn[nH]c2)n1 ZINC000043395560 178363908 /nfs/dbraw/zinc/36/39/08/178363908.db2.gz SZSIBJBURLVHFZ-UHFFFAOYSA-N 0 0 213.244 1.597 10 30 BDEERN Cc1ccc(C(=O)N(C)C[C@H](C)C#N)cc1N ZINC000037823312 178378135 /nfs/dbraw/zinc/37/81/35/178378135.db2.gz XITPSFIDZHTLLY-SECBINFHSA-N 0 0 231.299 1.809 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CO[C@H](C)[C@H]2C ZINC000405596949 538960502 /nfs/dbraw/zinc/96/05/02/538960502.db2.gz JSGGJOTVMZOAAS-LSKIRQOJSA-N 0 0 228.288 1.378 10 30 BDEERN C#CC(=O)[C@](C)(NC(=O)OC(C)(C)C)C1CC1 ZINC000405653866 538960722 /nfs/dbraw/zinc/96/07/22/538960722.db2.gz UVYYDXNOQKSJFQ-CYBMUJFWSA-N 0 0 237.299 1.882 10 30 BDEERN C#CC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)C1CC1 ZINC000405774240 538961213 /nfs/dbraw/zinc/96/12/13/538961213.db2.gz RKSMBNAZAJKZGX-SECBINFHSA-N 0 0 237.299 1.977 10 30 BDEERN CCOc1ccc(NC(=O)CS)cc1 ZINC000008701464 342802861 /nfs/dbraw/zinc/80/28/61/342802861.db2.gz FPIMHXSDUAPWCR-UHFFFAOYSA-N 0 0 211.286 1.954 10 30 BDEERN CCSc1cc(/C(N)=N/O)cc(C)n1 ZINC000157653583 342810971 /nfs/dbraw/zinc/81/09/71/342810971.db2.gz GAUIZRSVAVWSBE-UHFFFAOYSA-N 0 0 211.290 1.597 10 30 BDEERN CNC(=NN)c1ccc(Cl)cc1F ZINC000042035256 361926877 /nfs/dbraw/zinc/92/68/77/361926877.db2.gz IDBJNPLUIZGKTH-UHFFFAOYSA-N 0 0 201.632 1.319 10 30 BDEERN C=C[C@H](NN)c1ccc(Br)o1 ZINC000097753052 342837640 /nfs/dbraw/zinc/83/76/40/342837640.db2.gz PMGUIMMFJFPISG-YFKPBYRVSA-N 0 0 217.066 1.733 10 30 BDEERN C=C[C@H](NN)[C@@H]1Cc2ccccc2S1 ZINC000097752881 342837679 /nfs/dbraw/zinc/83/76/79/342837679.db2.gz IJARZVNUYAQFJE-ONGXEEELSA-N 0 0 206.314 1.721 10 30 BDEERN CCC[C@@]1(C(=O)OCC)OC12CCOCC2 ZINC000211867488 539027352 /nfs/dbraw/zinc/02/73/52/539027352.db2.gz RJYBDXVTEJAIGX-LBPRGKRZSA-N 0 0 228.288 1.668 10 30 BDEERN COC[C@@]1(c2ccccc2)O[C@@H]1C(=O)OC ZINC000059442508 539014010 /nfs/dbraw/zinc/01/40/10/539014010.db2.gz XXHWYVSWGOIEAK-PWSUYJOCSA-N 0 0 222.240 1.100 10 30 BDEERN CCc1nc(C#N)cc(NC[C@H](O)C(C)(C)C)n1 ZINC000308376282 346867663 /nfs/dbraw/zinc/86/76/63/346867663.db2.gz NRTXDBHHROVDKO-JTQLQIEISA-N 0 0 248.330 1.730 10 30 BDEERN N#Cc1ccc(F)c([O-])c1[C@@H]1CCC[NH2+]1 ZINC000308773726 342870763 /nfs/dbraw/zinc/87/07/63/342870763.db2.gz CYWVWFQISGCQID-VIFPVBQESA-N 0 0 206.220 1.827 10 30 BDEERN C=C(C[N@@H+]1CC[C@H]2CCCC[C@@H]21)C(=O)[O-] ZINC000134828750 342895724 /nfs/dbraw/zinc/89/57/24/342895724.db2.gz JRWDCKTXNJMERL-MNOVXSKESA-N 0 0 209.289 1.892 10 30 BDEERN Cc1cnc([C@@H](C#N)CO)c(Br)c1 ZINC000097847247 342901901 /nfs/dbraw/zinc/90/19/01/342901901.db2.gz AWRXYNPJPQYXKM-ZETCQYMHSA-N 0 0 241.088 1.752 10 30 BDEERN CN(C)C(=O)N[C@H]1CC[C@H](CC=O)CC1 ZINC000575440848 398328095 /nfs/dbraw/zinc/32/80/95/398328095.db2.gz MWXVDWTUGGJHSF-MGCOHNPYSA-N 0 0 212.293 1.405 10 30 BDEERN COC[C@H](O)CN(C)c1ccc(C#N)cc1F ZINC000042525531 362003798 /nfs/dbraw/zinc/00/37/98/362003798.db2.gz WCSBOKQYPWIJHL-SNVBAGLBSA-N 0 0 238.262 1.141 10 30 BDEERN COC[C@@H](C)N(C)C(=O)C1(C#N)CCCC1 ZINC000044318295 398338584 /nfs/dbraw/zinc/33/85/84/398338584.db2.gz JRXYHGLDUPKFIG-SNVBAGLBSA-N 0 0 224.304 1.564 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(C=O)C1 ZINC000584883837 343087007 /nfs/dbraw/zinc/08/70/07/343087007.db2.gz PMHVWMRXSNLKKM-JOYOIKCWSA-N 0 0 225.288 1.832 10 30 BDEERN C#Cc1cc2cc(C(=O)OCC)[nH]c2cn1 ZINC000118044855 259349205 /nfs/dbraw/zinc/34/92/05/259349205.db2.gz LNQUMJZPKMFULB-UHFFFAOYSA-N 0 0 214.224 1.721 10 30 BDEERN C=C(C(=O)OCC)[C@@H](O)c1ccccc1 ZINC000019835940 343139864 /nfs/dbraw/zinc/13/98/64/343139864.db2.gz KOCVRYUTPIQIEF-LLVKDONJSA-N 0 0 206.241 1.839 10 30 BDEERN C#CCNC(=O)[C@@H](C)Nc1cccc(SC)c1 ZINC000020365051 166182672 /nfs/dbraw/zinc/18/26/72/166182672.db2.gz COQSFRQOWWCBQP-SNVBAGLBSA-N 0 0 248.351 1.958 10 30 BDEERN Cc1ccnc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000309186391 136274828 /nfs/dbraw/zinc/27/48/28/136274828.db2.gz OVGDQZGGGYJMGD-UWVGGRQHSA-N 0 0 202.261 1.889 10 30 BDEERN CC(=O)NCc1nc2cc(C#N)ccc2[nH]1 ZINC000238103146 343250093 /nfs/dbraw/zinc/25/00/93/343250093.db2.gz FJRBTINHLQRWBU-UHFFFAOYSA-N 0 0 214.228 1.071 10 30 BDEERN CN1CCN(C(=O)[C@@H]2CC=CCC2)C[C@H]1C#N ZINC000274591560 136285230 /nfs/dbraw/zinc/28/52/30/136285230.db2.gz JFXJLDFMUACVBY-VXGBXAGGSA-N 0 0 233.315 1.009 10 30 BDEERN CC(C)(C=O)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000036373335 343316958 /nfs/dbraw/zinc/31/69/58/343316958.db2.gz AOCAEYZCTXSODB-SNVBAGLBSA-N 0 0 223.228 1.853 10 30 BDEERN O=C([O-])c1ccccc1NC1=[NH+]CCC1 ZINC000039085382 343381501 /nfs/dbraw/zinc/38/15/01/343381501.db2.gz OYQOGEWDXKHRGP-UHFFFAOYSA-N 0 0 204.229 1.798 10 30 BDEERN CC[C@H]1OCCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000408378808 133480364 /nfs/dbraw/zinc/48/03/64/133480364.db2.gz HGVOQEJAUAZOTI-NWDGAFQWSA-N 0 0 236.315 1.706 10 30 BDEERN CNC(=NN)c1cccc(F)c1Cl ZINC000165485197 343448991 /nfs/dbraw/zinc/44/89/91/343448991.db2.gz YVDHOFUEOLDCNK-UHFFFAOYSA-N 0 0 201.632 1.319 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)NCc1cnnn1C ZINC000329431457 136365410 /nfs/dbraw/zinc/36/54/10/136365410.db2.gz HQYYCPAFJOSVNR-WCBMZHEXSA-N 0 0 238.291 1.087 10 30 BDEERN C[C@H]1CCN(c2cnc(C#N)cn2)[C@H]1C ZINC000274574600 136375303 /nfs/dbraw/zinc/37/53/03/136375303.db2.gz AFBWZCRCPNDDNM-IUCAKERBSA-N 0 0 202.261 1.583 10 30 BDEERN CCOc1cc(C#N)cc(C(=O)OC)c1 ZINC000045805679 343534409 /nfs/dbraw/zinc/53/44/09/343534409.db2.gz RPHXTKMDZHRQJX-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN C#Cc1cccc(N[C@@H](C)C(=O)OC)c1 ZINC000043625886 343617556 /nfs/dbraw/zinc/61/75/56/343617556.db2.gz RPNJHLOYIVVICU-VIFPVBQESA-N 0 0 203.241 1.641 10 30 BDEERN COC(=O)COc1c(C)cc(C#N)cc1C ZINC000083843256 343677585 /nfs/dbraw/zinc/67/75/85/343677585.db2.gz CGCXBQASBHUINL-UHFFFAOYSA-N 0 0 219.240 1.727 10 30 BDEERN O=C[C@H]1CCCN(c2ncccc2F)C1 ZINC000054701343 343697683 /nfs/dbraw/zinc/69/76/83/343697683.db2.gz UVDRKWCDKFFCRG-VIFPVBQESA-N 0 0 208.236 1.636 10 30 BDEERN N/C(Cc1sccc1Br)=N\O ZINC000043675491 343698695 /nfs/dbraw/zinc/69/86/95/343698695.db2.gz JTLAPDXXDUEUSS-UHFFFAOYSA-N 0 0 235.106 1.800 10 30 BDEERN CCC1(CC)CC(=O)N([C@@H](C)CC#N)C1=O ZINC000050391733 168453656 /nfs/dbraw/zinc/45/36/56/168453656.db2.gz XYGPZVTVBCXNCF-VIFPVBQESA-N 0 0 222.288 1.854 10 30 BDEERN N#CCC(=O)N(C1CC1)C1CCSCC1 ZINC000409427036 343799435 /nfs/dbraw/zinc/79/94/35/343799435.db2.gz DOXHDSLOJDZOCY-UHFFFAOYSA-N 0 0 224.329 1.787 10 30 BDEERN C#CCn1cc(-c2cccs2)c(=O)[nH]c1=O ZINC000400555128 343810936 /nfs/dbraw/zinc/81/09/36/343810936.db2.gz KPVVUKFNTKEMNV-UHFFFAOYSA-N 0 0 232.264 1.311 10 30 BDEERN C#CCn1ccn2nc(C3CCC3)c(CO)c12 ZINC000409440589 343853103 /nfs/dbraw/zinc/85/31/03/343853103.db2.gz XUAUFFCTGXBQNY-UHFFFAOYSA-N 0 0 229.283 1.529 10 30 BDEERN CCn1cc(CC#N)c(-c2cnccn2)n1 ZINC000409438595 343844742 /nfs/dbraw/zinc/84/47/42/343844742.db2.gz MAVAPJZTMRLWTC-UHFFFAOYSA-N 0 0 213.244 1.426 10 30 BDEERN C#CCn1cc(CO)c(-c2ccccc2)n1 ZINC000409438814 343845243 /nfs/dbraw/zinc/84/52/43/343845243.db2.gz MOMXIHGAMUHVLQ-UHFFFAOYSA-N 0 0 212.252 1.676 10 30 BDEERN C#CCn1cc(C=O)c(-c2cccnc2)n1 ZINC000409438234 343849810 /nfs/dbraw/zinc/84/98/10/343849810.db2.gz KZYFNIKMDVGQGA-UHFFFAOYSA-N 0 0 211.224 1.391 10 30 BDEERN C=CCn1c(=O)[nH]c(=S)cc1-c1ccncc1 ZINC000409438089 343849874 /nfs/dbraw/zinc/84/98/74/343849874.db2.gz KIQNLWNBZOKUIH-UHFFFAOYSA-N 0 0 245.307 1.780 10 30 BDEERN Cc1ccnc(N2CCC[C@H](C=O)C2)c1 ZINC000054268740 343883891 /nfs/dbraw/zinc/88/38/91/343883891.db2.gz TUWXPGVUBKIWRF-NSHDSACASA-N 0 0 204.273 1.805 10 30 BDEERN C#CCn1nc(-c2cccs2)cc1CO ZINC000409443146 343866010 /nfs/dbraw/zinc/86/60/10/343866010.db2.gz HRXKLAGOZWIYLZ-UHFFFAOYSA-N 0 0 218.281 1.737 10 30 BDEERN C#C[C@@H](C)OCc1nnsc1Cl ZINC000235225555 343870426 /nfs/dbraw/zinc/87/04/26/343870426.db2.gz JPSJQRJJYMFKDS-RXMQYKEDSA-N 0 0 202.666 1.730 10 30 BDEERN CCn1ccnc1N1CCC[C@@H](C=O)C1 ZINC000054268583 343885105 /nfs/dbraw/zinc/88/51/05/343885105.db2.gz ZOKOQPZQDYRWIW-SNVBAGLBSA-N 0 0 207.277 1.318 10 30 BDEERN C=C(Cl)CN1CCC(F)(F)[C@@H](O)C1 ZINC000306645925 343870995 /nfs/dbraw/zinc/87/09/95/343870995.db2.gz BJPWAFVXHXTFLS-ZETCQYMHSA-N 0 0 211.639 1.441 10 30 BDEERN Cc1ccnc(N2CCC(C=O)CC2)c1 ZINC000054268481 343885228 /nfs/dbraw/zinc/88/52/28/343885228.db2.gz BNZZGVZPVZSSQT-UHFFFAOYSA-N 0 0 204.273 1.805 10 30 BDEERN CC1(C)C[C@@H]1NC(=O)C#CBr ZINC000306959629 343898169 /nfs/dbraw/zinc/89/81/69/343898169.db2.gz YAYPOEUSUFROBM-LURJTMIESA-N 0 0 216.078 1.257 10 30 BDEERN Cc1ccc(CNCc2cccnc2C#N)cn1 ZINC000062053082 178615756 /nfs/dbraw/zinc/61/57/56/178615756.db2.gz OBDDUQWXQGAQSP-UHFFFAOYSA-N 0 0 238.294 1.947 10 30 BDEERN C/C(C=NO)=C1\C(=O)Nc2ncccc21 ZINC000257353529 344106555 /nfs/dbraw/zinc/10/65/55/344106555.db2.gz RSKIIKXKBLVIDY-OOGVPTNJSA-N 0 0 203.201 1.267 10 30 BDEERN CN1CCN(C(=O)C2CC(C)(C)C2)C[C@H]1C#N ZINC000335915465 344085193 /nfs/dbraw/zinc/08/51/93/344085193.db2.gz DTEZINOCVGPQBJ-LLVKDONJSA-N 0 0 235.331 1.089 10 30 BDEERN C#C[C@@H](O)COCc1ccc(OC)cc1 ZINC000197174510 344266198 /nfs/dbraw/zinc/26/61/98/344266198.db2.gz MZHAUEOPIHMQQA-LLVKDONJSA-N 0 0 206.241 1.206 10 30 BDEERN C[C@@H]1[C@H](C(=O)N[C@@H](C#N)C2CC2)C1(F)F ZINC000408231909 344267992 /nfs/dbraw/zinc/26/79/92/344267992.db2.gz QEEIJJSFMUDIHR-MHSYXAOVSA-N 0 0 214.215 1.306 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cnns1 ZINC000306629777 344318983 /nfs/dbraw/zinc/31/89/83/344318983.db2.gz DWLPVGYWNSBPEP-APPZFPTMSA-N 0 0 208.290 1.320 10 30 BDEERN C=C(Cl)CNc1ccc(N)c(C#N)n1 ZINC000236350127 344356292 /nfs/dbraw/zinc/35/62/92/344356292.db2.gz SEAINMPSISSXQS-UHFFFAOYSA-N 0 0 208.652 1.700 10 30 BDEERN N#CCOc1cc(N)cc(Br)c1 ZINC000236334798 344356481 /nfs/dbraw/zinc/35/64/81/344356481.db2.gz YYWGUZRQOUPVOC-UHFFFAOYSA-N 0 0 227.061 1.934 10 30 BDEERN C#CCCNc1ncc(N)cc1Br ZINC000236367749 344357602 /nfs/dbraw/zinc/35/76/02/344357602.db2.gz BHTTYYIPOSKLOK-UHFFFAOYSA-N 0 0 240.104 1.862 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)cnn1 ZINC000408271152 344411194 /nfs/dbraw/zinc/41/11/94/344411194.db2.gz VDFRLIYBJMAFTF-MWLCHTKSSA-N 0 0 230.271 1.207 10 30 BDEERN COc1ccc(NC(=O)[C@H](C)S)cn1 ZINC000234887985 344436391 /nfs/dbraw/zinc/43/63/91/344436391.db2.gz XNQGJPDXHSXNNJ-LURJTMIESA-N 0 0 212.274 1.347 10 30 BDEERN CCCNC(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000054825312 344457110 /nfs/dbraw/zinc/45/71/10/344457110.db2.gz FNMUPOFRUZPZOG-QWRGUYRKSA-N 0 0 223.320 1.185 10 30 BDEERN Cc1cnc(-c2cc(C#N)nc(C)n2)cn1 ZINC000409437235 344463432 /nfs/dbraw/zinc/46/34/32/344463432.db2.gz FBOSJBDFFIYFRS-UHFFFAOYSA-N 0 0 211.228 1.422 10 30 BDEERN Cc1nccc(CN[C@H]2CCCC[C@@H]2C#N)n1 ZINC000054825890 344472477 /nfs/dbraw/zinc/47/24/77/344472477.db2.gz WFUYTCCTRNFOBX-YPMHNXCESA-N 0 0 230.315 1.957 10 30 BDEERN C=C[C@@H](N[C@H](C)c1csc(C)n1)C(=O)OC ZINC000381494483 344512901 /nfs/dbraw/zinc/51/29/01/344512901.db2.gz ZRMKUZHIDDLWEF-VXNVDRBHSA-N 0 0 240.328 1.830 10 30 BDEERN CC(C)(C)[S@@](=O)/N=C/[C@H]1CCOC1 ZINC000220657856 344563287 /nfs/dbraw/zinc/56/32/87/344563287.db2.gz ZWZQRMRGSYZMMW-BSBGQPFMSA-N 0 0 203.307 1.556 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000249832735 362470115 /nfs/dbraw/zinc/47/01/15/362470115.db2.gz PTFRRLYTMQDJSE-JGPRNRPPSA-N 0 0 206.289 1.795 10 30 BDEERN N#Cc1cccc(NC2CCS(=O)CC2)n1 ZINC000135529057 344742119 /nfs/dbraw/zinc/74/21/19/344742119.db2.gz KENARMXVRNBVBF-UHFFFAOYSA-N 0 0 235.312 1.276 10 30 BDEERN CN(Cc1ncnn1C)c1cccc(F)c1C#N ZINC000075066858 344764688 /nfs/dbraw/zinc/76/46/88/344764688.db2.gz UYHGFXVHKYZEJX-UHFFFAOYSA-N 0 0 245.261 1.462 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)c(C)nn1 ZINC000135626758 344809407 /nfs/dbraw/zinc/80/94/07/344809407.db2.gz YDNKDMYIBJYUGN-CMPLNLGQSA-N 0 0 244.298 1.516 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)c(C)nn1 ZINC000135626704 344809600 /nfs/dbraw/zinc/80/96/00/344809600.db2.gz YDNKDMYIBJYUGN-ZYHUDNBSSA-N 0 0 244.298 1.516 10 30 BDEERN Cc1ccc(COS(C)(=O)=O)c(C)c1 ZINC000166232464 344810175 /nfs/dbraw/zinc/81/01/75/344810175.db2.gz YWFAYOLVZRWAIJ-UHFFFAOYSA-N 0 0 214.286 1.780 10 30 BDEERN C#C[C@H](C)NC(=O)c1cc(N)c(C)s1 ZINC000166304966 344851921 /nfs/dbraw/zinc/85/19/21/344851921.db2.gz VRNQMUCOILMPKN-LURJTMIESA-N 0 0 208.286 1.390 10 30 BDEERN C#C[C@@H](C)Nc1ncc(Br)cc1N ZINC000235263527 344863586 /nfs/dbraw/zinc/86/35/86/344863586.db2.gz ZQBZHBMOFWPFAM-ZCFIWIBFSA-N 0 0 240.104 1.860 10 30 BDEERN N#CCc1ncc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000514264076 344908155 /nfs/dbraw/zinc/90/81/55/344908155.db2.gz DQKXTOROYMUBEU-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN C#CC[C@H](NN)[C@@H]1CS[C@@H](C)[C@@H](C)S1 ZINC000235426460 344909234 /nfs/dbraw/zinc/90/92/34/344909234.db2.gz ZLABYNUCPZGHBM-JXUBOQSCSA-N 0 0 230.402 1.467 10 30 BDEERN C#C[C@@H](NN)c1cccc(Br)c1 ZINC000166510804 344914167 /nfs/dbraw/zinc/91/41/67/344914167.db2.gz XFUALRDPSCFPFI-SECBINFHSA-N 0 0 225.089 1.587 10 30 BDEERN COC(=O)[C@]1(C)O[C@@]1(C)C(C)(C)OC ZINC000300995311 537876312 /nfs/dbraw/zinc/87/63/12/537876312.db2.gz MDWMAHZJBIQHIW-UWVGGRQHSA-N 0 0 202.250 1.132 10 30 BDEERN COc1cc(C#N)cnc1C(F)(F)F ZINC000238330898 345023399 /nfs/dbraw/zinc/02/33/99/345023399.db2.gz WGLDOUURWYXJSO-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ncc1F ZINC000238584200 345082459 /nfs/dbraw/zinc/08/24/59/345082459.db2.gz UCIORYXDOAVQIC-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1c[nH]cc(OC(F)(F)F)c1=O ZINC000238726441 345121255 /nfs/dbraw/zinc/12/12/55/345121255.db2.gz JBYPUGFTAZHOCQ-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN N#Cc1ncc(OC(F)(F)F)cc1F ZINC000238612047 345092421 /nfs/dbraw/zinc/09/24/21/345092421.db2.gz NIGPQXZRVBAMTF-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1cc(F)cc(OC(F)(F)F)n1 ZINC000238612456 345093124 /nfs/dbraw/zinc/09/31/24/345093124.db2.gz QBUCEPHDLQUGFS-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)[nH]c1=O ZINC000238699176 345112357 /nfs/dbraw/zinc/11/23/57/345112357.db2.gz OZZYLFJMIBDRCY-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1ncc(OC(F)(F)F)cc1N ZINC000238704873 345114126 /nfs/dbraw/zinc/11/41/26/345114126.db2.gz VCTBSJXBVNWMEO-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#CCN(CC#N)c1cc(Cl)nnc1Cl ZINC000127207482 345163959 /nfs/dbraw/zinc/16/39/59/345163959.db2.gz QYJKAIUXUYYSNS-UHFFFAOYSA-N 0 0 242.069 1.637 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)c(C#N)c1 ZINC000390117168 345243509 /nfs/dbraw/zinc/24/35/09/345243509.db2.gz CVUQSUQBAYTWBW-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C#CC[C@H](N)C(=O)c1ccc(Cl)s1 ZINC000226826565 345243760 /nfs/dbraw/zinc/24/37/60/345243760.db2.gz HFNLNXGZCBRRNV-LURJTMIESA-N 0 0 213.689 1.935 10 30 BDEERN Cc1ccc(Br)c(N/C(N)=N/O)c1 ZINC000134875803 345424509 /nfs/dbraw/zinc/42/45/09/345424509.db2.gz ITAWGSPZSDNQED-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN CC(=O)N[C@H]1CCCN(c2cnccc2C#N)C1 ZINC000094138657 345680357 /nfs/dbraw/zinc/68/03/57/345680357.db2.gz QIXUBOIIUWCFMN-LBPRGKRZSA-N 0 0 244.298 1.058 10 30 BDEERN COc1ccc2[nH]ccc2c1OC[C@H]1CO1 ZINC000137829796 345849200 /nfs/dbraw/zinc/84/92/00/345849200.db2.gz MYJAZJMWVQXKGQ-MRVPVSSYSA-N 0 0 219.240 1.954 10 30 BDEERN C=C[C@@H](OC(=O)OC)P(=O)(OC)OC ZINC000034591223 345834377 /nfs/dbraw/zinc/83/43/77/345834377.db2.gz LSOBNGVKEYWSAD-LURJTMIESA-N 0 0 224.149 1.767 10 30 BDEERN C[C@H](CO)Nc1ccc2c(C#N)nccc2c1 ZINC000143439266 345865531 /nfs/dbraw/zinc/86/55/31/345865531.db2.gz ASNQMHWPEXGAIT-SECBINFHSA-N 0 0 227.267 1.899 10 30 BDEERN C#C[C@@H](NN)c1cccc(C)c1Br ZINC000235809964 345916565 /nfs/dbraw/zinc/91/65/65/345916565.db2.gz RGXBIYHTRPUSGI-SECBINFHSA-N 0 0 239.116 1.895 10 30 BDEERN CC(C)(C)OC(=O)[C@@]1(C)CCC=[N+]1O ZINC000136211027 345961133 /nfs/dbraw/zinc/96/11/33/345961133.db2.gz COKOKVAKWLMYGD-SNVBAGLBSA-N 0 0 200.258 1.353 10 30 BDEERN COC(=O)c1ccnc2[nH]cc(C#N)c21 ZINC000095919824 346077523 /nfs/dbraw/zinc/07/75/23/346077523.db2.gz KMGVGNHABJPDCR-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN N#C[C@H](CO)c1ncc(Br)cc1F ZINC000236499592 346244289 /nfs/dbraw/zinc/24/42/89/346244289.db2.gz MTHSACYKAWKPOB-RXMQYKEDSA-N 0 0 245.051 1.583 10 30 BDEERN O=C(CCS)N1CCO[C@@H]2CCC[C@H]21 ZINC000236566888 346251689 /nfs/dbraw/zinc/25/16/89/346251689.db2.gz CLHQWOBRYRJNLG-RKDXNWHRSA-N 0 0 215.318 1.086 10 30 BDEERN C#C[C@H](NN)c1cc(F)ccc1Br ZINC000158125887 346391001 /nfs/dbraw/zinc/39/10/01/346391001.db2.gz GVIHFMAISRDYCA-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN Cc1cccc(N)c1C(=O)N(C)[C@@H](C)CC#N ZINC000063084842 179119371 /nfs/dbraw/zinc/11/93/71/179119371.db2.gz IHDNAZHTJHCBQR-JTQLQIEISA-N 0 0 231.299 1.951 10 30 BDEERN Cc1cc(C)cc(COS(C)(=O)=O)c1 ZINC000164090080 346590571 /nfs/dbraw/zinc/59/05/71/346590571.db2.gz YEHQBKCSZQKGNY-UHFFFAOYSA-N 0 0 214.286 1.780 10 30 BDEERN Cc1cc(N2CC(n3cccn3)C2)cc(C#N)n1 ZINC000587971386 346610975 /nfs/dbraw/zinc/61/09/75/346610975.db2.gz IQHMLMVBNKMTCQ-UHFFFAOYSA-N 0 0 239.282 1.520 10 30 BDEERN CCc1nc(C#N)cc(N[C@H](C)[C@@H]2CCCO2)n1 ZINC000308166197 346712667 /nfs/dbraw/zinc/71/26/67/346712667.db2.gz IKUVJFRSIIPSNC-KOLCDFICSA-N 0 0 246.314 1.890 10 30 BDEERN Cc1cccc(OC[C@@](C)(N)C#N)c1C ZINC000045210709 179171049 /nfs/dbraw/zinc/17/10/49/179171049.db2.gz UCNNDHUIZXDDNG-LBPRGKRZSA-N 0 0 204.273 1.923 10 30 BDEERN COCC1(COC)C=Cc2cc(C#N)ccc2O1 ZINC000039077398 347177258 /nfs/dbraw/zinc/17/72/58/347177258.db2.gz VBXGGTNOUGMFQK-UHFFFAOYSA-N 0 0 245.278 1.995 10 30 BDEERN C=C(Cl)CN1CCC[C@]1(C)C(=O)OC ZINC000186334954 347230973 /nfs/dbraw/zinc/23/09/73/347230973.db2.gz WNSRCSMQLIYWSW-SNVBAGLBSA-N 0 0 217.696 1.766 10 30 BDEERN Cc1ccc2c(c1C)C(=O)N(CC=O)C2=O ZINC000390601650 347403263 /nfs/dbraw/zinc/40/32/63/347403263.db2.gz WBXBZORCKNGAQR-UHFFFAOYSA-N 0 0 217.224 1.098 10 30 BDEERN CC=CC(=O)C=S([O-])c1ccccc1 ZINC000196285460 347492890 /nfs/dbraw/zinc/49/28/90/347492890.db2.gz KKFVXBHPPDDQGH-XCVZWFEFSA-N 0 0 208.282 1.939 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@H]2CCO[C@@H]2C)C1 ZINC000149785448 347518029 /nfs/dbraw/zinc/51/80/29/347518029.db2.gz ZHKSOMYNSNAQMF-OWNCLDLKSA-N 0 0 222.288 1.220 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCCC[C@H](SC)C1 ZINC000593743585 347934980 /nfs/dbraw/zinc/93/49/80/347934980.db2.gz KHPLQZOBYDQYLK-VHSXEESVSA-N 0 0 229.345 1.843 10 30 BDEERN Cc1ccccc1[C@H](C#N)N1CCN(C)CC1 ZINC000019934103 179332889 /nfs/dbraw/zinc/33/28/89/179332889.db2.gz GUMZNZKGEOGSCZ-AWEZNQCLSA-N 0 0 229.327 1.807 10 30 BDEERN CCS(=O)(=O)N[C@H]1CCCC[C@@H]1C#N ZINC000594835407 348114988 /nfs/dbraw/zinc/11/49/88/348114988.db2.gz PLVMIYLONOWBRI-BDAKNGLRSA-N 0 0 216.306 1.008 10 30 BDEERN N#Cc1ccc(Cl)c(N2CCOCC2=O)c1 ZINC000725244916 538000150 /nfs/dbraw/zinc/00/01/50/538000150.db2.gz ZDYJVCGDXQQWCO-UHFFFAOYSA-N 0 0 236.658 1.575 10 30 BDEERN CN1CCN(c2nc(C#N)ccc2Cl)CC1 ZINC000669381947 538000493 /nfs/dbraw/zinc/00/04/93/538000493.db2.gz BLCDMTDMFNFEGJ-UHFFFAOYSA-N 0 0 236.706 1.358 10 30 BDEERN CCn1c(C)nnc1CN1CC[C@](C)(C#N)C1 ZINC000595842694 348378836 /nfs/dbraw/zinc/37/88/36/348378836.db2.gz YVAMWCRSGMWGQV-GFCCVEGCSA-N 0 0 233.319 1.342 10 30 BDEERN CCOP(=O)(C/C=N/OC)OCC ZINC000205048365 348444212 /nfs/dbraw/zinc/44/42/12/348444212.db2.gz NIUWSWTXRLYVPT-SOFGYWHQSA-N 0 0 209.182 1.885 10 30 BDEERN N#Cc1cnnc(N2C[C@H]3CCC[C@@H]32)c1 ZINC000596133221 348447199 /nfs/dbraw/zinc/44/71/99/348447199.db2.gz FKXXXFVYIPUPIH-ZJUUUORDSA-N 0 0 200.245 1.337 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H](C)C[C@H](O)C2)C1 ZINC000401906174 348652745 /nfs/dbraw/zinc/65/27/45/348652745.db2.gz RDNVVDOHCDSWPP-JJOYANBFSA-N 0 0 236.315 1.156 10 30 BDEERN Cc1ncc(CN[C@H]2CCC[C@@H]2C#N)n1C ZINC000597083536 348659201 /nfs/dbraw/zinc/65/92/01/348659201.db2.gz RQHOSPMSJIIKHB-PWSUYJOCSA-N 0 0 218.304 1.510 10 30 BDEERN CO[C@H](C(=O)N[C@H]1CCC[C@H]1C#N)C1CCC1 ZINC000597337878 348719645 /nfs/dbraw/zinc/71/96/45/348719645.db2.gz CPZWYDVMURQQJZ-SRVKXCTJSA-N 0 0 236.315 1.610 10 30 BDEERN CC#CCOc1cc(OCC#CC)ncn1 ZINC000038875196 348724858 /nfs/dbraw/zinc/72/48/58/348724858.db2.gz IRODKOSYDVBKKD-UHFFFAOYSA-N 0 0 216.240 1.281 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@](C)(C#N)C2)O1 ZINC000598419145 348973451 /nfs/dbraw/zinc/97/34/51/348973451.db2.gz FONUTGSCEXHMJY-FOGDFJRCSA-N 0 0 222.288 1.316 10 30 BDEERN Cc1c(N)ccc(=O)n1[C@H](C)CCC#N ZINC000725249527 538021636 /nfs/dbraw/zinc/02/16/36/538021636.db2.gz RUVNWJIQZFJORG-MRVPVSSYSA-N 0 0 205.261 1.604 10 30 BDEERN N#C[C@H]1CN(Cc2ccccc2)C[C@@H]1CO ZINC000250650168 349177980 /nfs/dbraw/zinc/17/79/80/349177980.db2.gz PBYTXZUIQUVIML-QWHCGFSZSA-N 0 0 216.284 1.250 10 30 BDEERN COC1CC(C(=O)N[C@H]2CCC[C@H]2C#N)C1 ZINC000599630294 349236414 /nfs/dbraw/zinc/23/64/14/349236414.db2.gz QLJFIXXTNVMSIJ-PMUOWJKOSA-N 0 0 222.288 1.220 10 30 BDEERN C=CC[C@@]1(C(=O)OCC)C[C@@H](C)OC1=O ZINC000255967316 349371803 /nfs/dbraw/zinc/37/18/03/349371803.db2.gz CNMRGGPDQFEGBB-KCJUWKMLSA-N 0 0 212.245 1.447 10 30 BDEERN Cc1nnsc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000087428333 190999416 /nfs/dbraw/zinc/99/94/16/190999416.db2.gz SCXXMHGFRRPIDC-JGVFFNPUSA-N 0 0 236.300 1.269 10 30 BDEERN O=CCCCc1cn(Cc2ccccc2)nn1 ZINC000217888512 350076113 /nfs/dbraw/zinc/07/61/13/350076113.db2.gz KQBGZJGTAXBVIQ-UHFFFAOYSA-N 0 0 229.283 1.848 10 30 BDEERN CS/C(=N\C(=O)C=C(C)C)N(C)C ZINC000217364640 350051873 /nfs/dbraw/zinc/05/18/73/350051873.db2.gz WUACQEWKFIDEBB-KTKRTIGZSA-N 0 0 200.307 1.760 10 30 BDEERN Cc1nccc(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000054825887 180191454 /nfs/dbraw/zinc/19/14/54/180191454.db2.gz MJKAJFAFKYYSDM-CMPLNLGQSA-N 0 0 216.288 1.567 10 30 BDEERN Cc1nccn1-c1nc2c(cc1C#N)CCC2 ZINC000043407333 180230486 /nfs/dbraw/zinc/23/04/86/180230486.db2.gz HIAOMJZFNLIURW-UHFFFAOYSA-N 0 0 224.267 1.936 10 30 BDEERN C#CCNc1cc2c(cc1F)nc(C)[nH]c2=O ZINC000725261767 538086795 /nfs/dbraw/zinc/08/67/95/538086795.db2.gz GJXQRHVUACZGFP-UHFFFAOYSA-N 0 0 231.230 1.828 10 30 BDEERN Cc1nn(C)c(C#N)c1NC(=O)C(C)C ZINC000146495139 180333123 /nfs/dbraw/zinc/33/31/23/180333123.db2.gz LTXZONOMJKYYLN-UHFFFAOYSA-N 0 0 206.249 1.195 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NCC(C)C ZINC000037939294 180349611 /nfs/dbraw/zinc/34/96/11/180349611.db2.gz DESINYRXRTZLIG-NSHDSACASA-N 0 0 220.320 1.847 10 30 BDEERN Cc1nn(C)c(N[C@@H](C)Cn2ccnc2)c1C#N ZINC000104321838 180358772 /nfs/dbraw/zinc/35/87/72/180358772.db2.gz OLEXFJSKWHPNPP-VIFPVBQESA-N 0 0 244.302 1.297 10 30 BDEERN Cc1nnc(NC[C@H]2CCC[C@H]2O)c(C#N)c1C ZINC000089170146 180434336 /nfs/dbraw/zinc/43/43/36/180434336.db2.gz RRENQYVFVRCGEU-ZYHUDNBSSA-N 0 0 246.314 1.538 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])C[C@H](C)CC[C@@H]1C ZINC000222260507 350777350 /nfs/dbraw/zinc/77/73/50/350777350.db2.gz IVMFPHTYZYLEAQ-JFGNBEQYSA-N 0 0 209.289 1.489 10 30 BDEERN CC(F)(F)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000306683528 350841355 /nfs/dbraw/zinc/84/13/55/350841355.db2.gz WCRBNFNHOQLTRH-RQJHMYQMSA-N 0 0 202.204 1.450 10 30 BDEERN C=CCNC(=O)Nc1ccc(C=O)cc1 ZINC000306701684 350851135 /nfs/dbraw/zinc/85/11/35/350851135.db2.gz HAGHBZSRGXJGKF-UHFFFAOYSA-N 0 0 204.229 1.807 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCc1csnn1 ZINC000398229657 351017033 /nfs/dbraw/zinc/01/70/33/351017033.db2.gz HNXWHNRQFXGQDK-WPRPVWTQSA-N 0 0 222.317 1.710 10 30 BDEERN COC(=O)N1CCN[C@H](c2ccccc2C#N)C1 ZINC000616632801 351113219 /nfs/dbraw/zinc/11/32/19/351113219.db2.gz WQPOHHHXDMIBRU-LBPRGKRZSA-N 0 0 245.282 1.271 10 30 BDEERN COC(=O)N1CCN[C@@H](c2ccc(C#N)cc2)C1 ZINC000616633525 351115448 /nfs/dbraw/zinc/11/54/48/351115448.db2.gz ZWHSUVSECSUDHC-GFCCVEGCSA-N 0 0 245.282 1.271 10 30 BDEERN CC(C)[C@@]1(C)C[C@@H]1NC(=O)C#CBr ZINC000306857492 351183801 /nfs/dbraw/zinc/18/38/01/351183801.db2.gz ZXEMLKPVHQFMCW-WCBMZHEXSA-N 0 0 244.132 1.893 10 30 BDEERN N#Cc1cccc([C@@H]2CCN(C(N)=O)CCO2)c1 ZINC000616666790 351227275 /nfs/dbraw/zinc/22/72/75/351227275.db2.gz WRRPYMQQEWVGPK-LBPRGKRZSA-N 0 0 245.282 1.400 10 30 BDEERN O=C[C@H](O)Cc1coc(Br)c1 ZINC000306958193 351382096 /nfs/dbraw/zinc/38/20/96/351382096.db2.gz VCSUPMGCCIWWCA-ZCFIWIBFSA-N 0 0 219.034 1.144 10 30 BDEERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)C1=CCCO1 ZINC000168362470 351390765 /nfs/dbraw/zinc/39/07/65/351390765.db2.gz LRANHVHMXPMKBQ-WYOJIJJFSA-N 0 0 210.273 1.919 10 30 BDEERN C#CCONCCOCc1ccccc1 ZINC000307029528 351430482 /nfs/dbraw/zinc/43/04/82/351430482.db2.gz MEOLCULJDCJLTD-UHFFFAOYSA-N 0 0 205.257 1.358 10 30 BDEERN C#CC[C@@H](C)NC(=O)c1sccc1N ZINC000228856067 351441451 /nfs/dbraw/zinc/44/14/51/351441451.db2.gz YLCYOCREAFHNMP-SSDOTTSWSA-N 0 0 208.286 1.472 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCc1ccno1 ZINC000231894605 351441878 /nfs/dbraw/zinc/44/18/78/351441878.db2.gz YVUVVLVAEZSPBZ-KOLCDFICSA-N 0 0 205.261 1.847 10 30 BDEERN C#CCONC(=O)c1cnc(Cl)c(Cl)c1 ZINC000307050630 351447943 /nfs/dbraw/zinc/44/79/43/351447943.db2.gz RLWIPOYYBYIWDL-UHFFFAOYSA-N 0 0 245.065 1.683 10 30 BDEERN CCn1ccnc1[C@@H]1CCC[C@H](C=O)O1 ZINC000307051357 351453424 /nfs/dbraw/zinc/45/34/24/351453424.db2.gz SPYIODZEGMWSOW-ZJUUUORDSA-N 0 0 208.261 1.712 10 30 BDEERN C[C@@H]1CCC[C@H]1Nc1nccc(C#N)n1 ZINC000231901429 351454081 /nfs/dbraw/zinc/45/40/81/351454081.db2.gz RCPDNYBHQRUPPH-PSASIEDQSA-N 0 0 202.261 1.949 10 30 BDEERN O=C(C#CBr)NCc1ccns1 ZINC000404441321 351457812 /nfs/dbraw/zinc/45/78/12/351457812.db2.gz XTUBZBZURGTDDD-UHFFFAOYSA-N 0 0 245.101 1.115 10 30 BDEERN C[C@](O)(C=O)c1cc(F)cc(F)c1F ZINC000307060135 351458410 /nfs/dbraw/zinc/45/84/10/351458410.db2.gz DBGGPTFRLAJNGI-VIFPVBQESA-N 0 0 204.147 1.510 10 30 BDEERN CC#CCC[C@@]1(C#N)CCS(=O)(=O)C1 ZINC000307090700 351472631 /nfs/dbraw/zinc/47/26/31/351472631.db2.gz WRAMUYPPYXWWHF-JTQLQIEISA-N 0 0 211.286 1.118 10 30 BDEERN O=C(CS)N1CCC=C(Br)C1 ZINC000404416176 363059824 /nfs/dbraw/zinc/05/98/24/363059824.db2.gz ZAGZDCAQEKJYFC-UHFFFAOYSA-N 0 0 236.134 1.427 10 30 BDEERN O=CCN1CCC=C(Br)C1 ZINC000404427738 363059894 /nfs/dbraw/zinc/05/98/94/363059894.db2.gz NOBGEPLEIXTZPB-UHFFFAOYSA-N 0 0 204.067 1.170 10 30 BDEERN N#CC(C#N)=NNc1ccc(OCCF)cc1 ZINC000606302791 351556719 /nfs/dbraw/zinc/55/67/19/351556719.db2.gz KYVQJHRQGVLESE-UHFFFAOYSA-N 0 0 232.218 1.850 10 30 BDEERN Cn1cc(NCc2cccc(C#N)c2)ccc1=O ZINC000037785475 180660889 /nfs/dbraw/zinc/66/08/89/180660889.db2.gz OHRVMPLWYROQLQ-UHFFFAOYSA-N 0 0 239.278 1.869 10 30 BDEERN C=C(Br)CN1CCCNC(=O)[C@H]1C ZINC000189277167 187740575 /nfs/dbraw/zinc/74/05/75/187740575.db2.gz DWMQIXPUCMFFMZ-MRVPVSSYSA-N 0 0 247.136 1.105 10 30 BDEERN CCC[C@H]1C[C@H]1NC(=O)C#CBr ZINC000307539857 352644347 /nfs/dbraw/zinc/64/43/47/352644347.db2.gz QPCYRHXIWBVIAU-JGVFFNPUSA-N 0 0 230.105 1.647 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1C=O ZINC000082371699 187793556 /nfs/dbraw/zinc/79/35/56/187793556.db2.gz FHKOKOKLXKRPQB-BDAKNGLRSA-N 0 0 213.277 1.879 10 30 BDEERN CCOC(=O)/C=C/C#Cc1cccc(N)c1 ZINC000077271382 187772323 /nfs/dbraw/zinc/77/23/23/187772323.db2.gz GATHXJACYJECQW-RUDMXATFSA-N 0 0 215.252 1.740 10 30 in-vitro BDEERN CC(C)[C@H](C#N)C(=O)N1CCOC(C)(C)C1 ZINC000044823447 187778874 /nfs/dbraw/zinc/77/88/74/187778874.db2.gz UYHUXVMBCFVYHY-JTQLQIEISA-N 0 0 224.304 1.420 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N1CCO[C@@H](C)C1 ZINC000044808955 187806959 /nfs/dbraw/zinc/80/69/59/187806959.db2.gz DKWBRZUURHRLCN-UWVGGRQHSA-N 0 0 210.277 1.029 10 30 BDEERN CC#CCC[N@@H+]1CC[C@H](C(=O)[O-])C[C@@H]1C ZINC000232450515 352674398 /nfs/dbraw/zinc/67/43/98/352674398.db2.gz DTCODDRYYKCIKJ-QWRGUYRKSA-N 0 0 209.289 1.585 10 30 BDEERN CCC(CC)[C@@]1(C#N)CCS(=O)(=O)C1 ZINC000307631206 352722338 /nfs/dbraw/zinc/72/23/38/352722338.db2.gz ZPLBJKRMHZXJDF-SNVBAGLBSA-N 0 0 215.318 1.751 10 30 BDEERN N#CCc1ccc2c(c1)NC(=O)CS2 ZINC000082532117 187829189 /nfs/dbraw/zinc/82/91/89/187829189.db2.gz DBSHGLDCDRXVNI-UHFFFAOYSA-N 0 0 204.254 1.797 10 30 BDEERN CC#CCOc1c(OC)cc(C=O)cc1OC ZINC000051663899 187869784 /nfs/dbraw/zinc/86/97/84/187869784.db2.gz ZRSHPKBCGVYPKN-UHFFFAOYSA-N 0 0 234.251 1.918 10 30 BDEERN CC(C)NC(=NN)c1sccc1F ZINC000306370813 353007211 /nfs/dbraw/zinc/00/72/11/353007211.db2.gz GRPWUVXZGWEYDT-UHFFFAOYSA-N 0 0 201.270 1.506 10 30 BDEERN N/C(=N\O)Nc1cccc(Br)c1 ZINC000052833232 353108361 /nfs/dbraw/zinc/10/83/61/353108361.db2.gz VLBNFHBRTLMOKH-UHFFFAOYSA-N 0 0 230.065 1.565 10 30 BDEERN N#C[C@@]1(Cc2cscn2)CCC[NH2+]C1 ZINC000307481349 353078613 /nfs/dbraw/zinc/07/86/13/353078613.db2.gz KVLSAEYOHOOJNJ-JTQLQIEISA-N 0 0 207.302 1.579 10 30 BDEERN CC#CC(=O)Nc1cccc(Br)n1 ZINC000232645274 353151956 /nfs/dbraw/zinc/15/19/56/353151956.db2.gz JSNWIGJJMZRRHD-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN O=C(CS)NCc1ccccc1Cl ZINC000059241792 353259227 /nfs/dbraw/zinc/25/92/27/353259227.db2.gz PSLODWAPYLWZCF-UHFFFAOYSA-N 0 0 215.705 1.886 10 30 BDEERN CC(C)[C@@H](S)C(=O)NN1CCCCC1 ZINC000232773350 353394328 /nfs/dbraw/zinc/39/43/28/353394328.db2.gz JJLJSTVJOYJOEI-SECBINFHSA-N 0 0 216.350 1.458 10 30 BDEERN C#CCNC(=O)N[C@H]1COc2ccccc21 ZINC000058482877 353411977 /nfs/dbraw/zinc/41/19/77/353411977.db2.gz KXPGREDNTGGVSJ-JTQLQIEISA-N 0 0 216.240 1.053 10 30 BDEERN CN(Cc1cccnc1)C1=CC(=O)CC1 ZINC000160203040 353639871 /nfs/dbraw/zinc/63/98/71/353639871.db2.gz SYWFLTJKTZWCDZ-UHFFFAOYSA-N 0 0 202.257 1.760 10 30 BDEERN CCC[C@H](C#N)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000044808888 188480234 /nfs/dbraw/zinc/48/02/34/188480234.db2.gz SNJMMMQKGGSHNL-OUAUKWLOSA-N 0 0 224.304 1.562 10 30 BDEERN Fc1cccc(F)c1/C=N/N1CCOCC1 ZINC000003245734 181000631 /nfs/dbraw/zinc/00/06/31/181000631.db2.gz REFGTMVXLYFRSO-RIYZIHGNSA-N 0 0 226.226 1.631 10 30 BDEERN N#CCCCCn1c2cc(N)ccc2oc1=O ZINC000049578602 188481135 /nfs/dbraw/zinc/48/11/35/188481135.db2.gz UWSRDCJVBNRDPN-UHFFFAOYSA-N 0 0 231.255 1.871 10 30 BDEERN C=CCN[C@H](C#N)c1ccc(NC(C)=O)cc1 ZINC000051960026 188482143 /nfs/dbraw/zinc/48/21/43/188482143.db2.gz GVHWAGHSXKVWJN-CYBMUJFWSA-N 0 0 229.283 1.985 10 30 BDEERN CCO[C@@H]1CCCN(C2=CC(=O)CC2)C1 ZINC000160220529 353739010 /nfs/dbraw/zinc/73/90/10/353739010.db2.gz JFHCNXVJYRJCHP-GFCCVEGCSA-N 0 0 209.289 1.734 10 30 BDEERN N#CCCCS(=O)(=O)c1ccccc1N ZINC000042191965 188504506 /nfs/dbraw/zinc/50/45/06/188504506.db2.gz DVLIVGSCFMXQIX-UHFFFAOYSA-N 0 0 224.285 1.346 10 30 BDEERN C=C(C)C[C@@H](C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000185906479 353859541 /nfs/dbraw/zinc/85/95/41/353859541.db2.gz KUDLAUVYSOLXHF-GHMZBOCLSA-N 0 0 240.347 1.476 10 30 BDEERN N#CC1(NCCCO)CCCCCCC1 ZINC000053708368 181030251 /nfs/dbraw/zinc/03/02/51/181030251.db2.gz WCPYKFXODRAEKG-UHFFFAOYSA-N 0 0 210.321 1.965 10 30 BDEERN N#CCC(=O)Nc1ccc(C#N)c(C#N)c1 ZINC000083346095 181034183 /nfs/dbraw/zinc/03/41/83/181034183.db2.gz KXWFKNHFSWIAGS-UHFFFAOYSA-N 0 0 210.196 1.282 10 30 BDEERN C=CCN1C(=S)N=NC1c1snnc1C ZINC000040544358 188523968 /nfs/dbraw/zinc/52/39/68/188523968.db2.gz UFGPLXVOWDOEPD-UHFFFAOYSA-N 0 0 239.329 1.580 10 30 BDEERN N#CCNC(=O)CSc1ccc(F)cc1N ZINC000037195240 181042737 /nfs/dbraw/zinc/04/27/37/181042737.db2.gz ZIAXVOBAWAOCGZ-UHFFFAOYSA-N 0 0 239.275 1.140 10 30 BDEERN C=C(Br)CNc1cc(=O)[nH]cn1 ZINC000165901286 353975526 /nfs/dbraw/zinc/97/55/26/353975526.db2.gz QPPYRDKQZMGQKG-UHFFFAOYSA-N 0 0 230.065 1.090 10 30 BDEERN N#CC[C@@H](N)c1ccc2c(c1)OCCO2 ZINC000071508841 181044954 /nfs/dbraw/zinc/04/49/54/181044954.db2.gz ZLYQQVLVQTVZJY-SECBINFHSA-N 0 0 204.229 1.371 10 30 BDEERN C=C1C(C(C)=O)C(=O)N[C@]1(C)OC(C)C ZINC000027313409 188537011 /nfs/dbraw/zinc/53/70/11/188537011.db2.gz DAGOCOJDRPIXND-LLVKDONJSA-N 0 0 211.261 1.163 10 30 BDEERN N#CCN(CC#N)Cc1ccc(C#N)cc1F ZINC000019509800 181040314 /nfs/dbraw/zinc/04/03/14/181040314.db2.gz BVONOQACQHYSMA-UHFFFAOYSA-N 0 0 228.230 1.547 10 30 BDEERN N#CCc1noc(Cc2cccs2)n1 ZINC000073641300 181050384 /nfs/dbraw/zinc/05/03/84/181050384.db2.gz OMMKHFHITAECAG-UHFFFAOYSA-N 0 0 205.242 1.788 10 30 BDEERN N#CCn1ccc(=O)c2cccc(F)c21 ZINC000040174203 181052081 /nfs/dbraw/zinc/05/20/81/181052081.db2.gz NWSVQZDZHOIVBE-UHFFFAOYSA-N 0 0 202.188 1.664 10 30 BDEERN N#C[C@@H](N)CCOc1ccc2c(c1)OCO2 ZINC000019666715 181055449 /nfs/dbraw/zinc/05/54/49/181055449.db2.gz IDILWMVZDBAHEX-QMMMGPOBSA-N 0 0 220.228 1.035 10 30 BDEERN N#C[C@@H](N)CN1CC[C@H](c2ccccc2)C1 ZINC000050601011 181055669 /nfs/dbraw/zinc/05/56/69/181055669.db2.gz JEJBVHSFIUQLCT-QWHCGFSZSA-N 0 0 215.300 1.327 10 30 BDEERN N#C[C@H](NCC1CC1)c1ccc(O)c(O)c1 ZINC000037946713 181065549 /nfs/dbraw/zinc/06/55/49/181065549.db2.gz JTHJJINSSGQILB-JTQLQIEISA-N 0 0 218.256 1.662 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cscn1 ZINC000062357381 181060108 /nfs/dbraw/zinc/06/01/08/181060108.db2.gz GESNDWABXROUHX-YUMQZZPRSA-N 0 0 221.285 1.565 10 30 BDEERN C=C[C@H](N[C@@H](C)c1ncc(C)o1)C(=O)OC ZINC000301018558 363296698 /nfs/dbraw/zinc/29/66/98/363296698.db2.gz IWQRZGSSXGQHMA-IUCAKERBSA-N 0 0 224.260 1.361 10 30 BDEERN N#C[C@@](N)(COC1CCC1)c1ccccc1 ZINC000050521439 181061832 /nfs/dbraw/zinc/06/18/32/181061832.db2.gz YYNKEJFDOSVKTN-CYBMUJFWSA-N 0 0 216.284 1.933 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cc(C2CC2)on1 ZINC000334570819 354098286 /nfs/dbraw/zinc/09/82/86/354098286.db2.gz VCRJDXZQCTTXBR-ZJUUUORDSA-N 0 0 245.282 1.974 10 30 BDEERN N#Cc1c(Cl)cccc1OC[C@@H]1CO1 ZINC000078198356 181074034 /nfs/dbraw/zinc/07/40/34/181074034.db2.gz OEZIIOALBOLNJA-ZETCQYMHSA-N 0 0 209.632 1.989 10 30 BDEERN N#C[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000011894430 181067797 /nfs/dbraw/zinc/06/77/97/181067797.db2.gz SZHZWSVBJVYQHW-SECBINFHSA-N 0 0 244.250 1.334 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cccnc1 ZINC000054824550 181068855 /nfs/dbraw/zinc/06/88/55/181068855.db2.gz VRRDQXPKCUNWCM-NEPJUHHUSA-N 0 0 201.273 1.863 10 30 BDEERN N#C[C@H]1Cc2ccc(Cl)cc2NC1=O ZINC000011983815 181070770 /nfs/dbraw/zinc/07/07/70/181070770.db2.gz KTVWPUPKGOVFPH-SSDOTTSWSA-N 0 0 206.632 1.974 10 30 BDEERN N#Cc1c[nH]c(-c2nc(Br)c[nH]2)n1 ZINC000026985923 181079305 /nfs/dbraw/zinc/07/93/05/181079305.db2.gz RUPDTFDCZLUFOY-UHFFFAOYSA-N 0 0 238.048 1.434 10 30 BDEERN N#Cc1cc(F)ccc1Sc1nc[nH]n1 ZINC000104366407 181088492 /nfs/dbraw/zinc/08/84/92/181088492.db2.gz ULAKJFXPUMPHLO-UHFFFAOYSA-N 0 0 220.232 1.967 10 30 BDEERN N#Cc1cc(Cl)ccc1NCCC(N)=O ZINC000052857084 181087023 /nfs/dbraw/zinc/08/70/23/181087023.db2.gz LPJDWONJDODUPU-UHFFFAOYSA-N 0 0 223.663 1.499 10 30 BDEERN N#Cc1cc(N)ccc1-n1cc(Cl)cn1 ZINC000041021293 181088935 /nfs/dbraw/zinc/08/89/35/181088935.db2.gz QWZZLLHOVWWENU-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)C1CC1 ZINC000036737850 181088977 /nfs/dbraw/zinc/08/89/77/181088977.db2.gz NDZBLEMKLGWWMM-UHFFFAOYSA-N 0 0 201.229 1.489 10 30 BDEERN N#Cc1cc(N)cnc1NCc1ccncc1 ZINC000037758916 181089567 /nfs/dbraw/zinc/08/95/67/181089567.db2.gz VXXCZBPIAUTQEY-UHFFFAOYSA-N 0 0 225.255 1.543 10 30 BDEERN N#Cc1cc(OC2CC2)cc(C(N)=O)c1 ZINC000095736758 181091980 /nfs/dbraw/zinc/09/19/80/181091980.db2.gz PKIHGLMMCQQARG-UHFFFAOYSA-N 0 0 202.213 1.198 10 30 BDEERN N#Cc1ccc(C(=O)C(F)(F)F)cn1 ZINC000095761275 181097131 /nfs/dbraw/zinc/09/71/31/181097131.db2.gz JUHUWPPGNARXHJ-UHFFFAOYSA-N 0 0 200.119 1.698 10 30 BDEERN C=CCNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000232453193 363371648 /nfs/dbraw/zinc/37/16/48/363371648.db2.gz POEAJKCXQMIQEY-UHFFFAOYSA-N 0 0 204.189 1.459 10 30 BDEERN N#Cc1ccc(CSC[C@H](O)CO)c(F)c1 ZINC000086659566 181111202 /nfs/dbraw/zinc/11/12/02/181111202.db2.gz SMRDLVXUJOLYPV-SNVBAGLBSA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(NC(=O)c2ccc(O)cc2)nc1 ZINC000051953134 181119798 /nfs/dbraw/zinc/11/97/98/181119798.db2.gz PLIDNFIIHRNNMQ-UHFFFAOYSA-N 0 0 239.234 1.911 10 30 BDEERN N#Cc1ccc(Cl)cc1N[C@H]1CCCNC1=O ZINC000062785562 181111768 /nfs/dbraw/zinc/11/17/68/181111768.db2.gz HDYBLSBNROUQBR-JTQLQIEISA-N 0 0 249.701 1.902 10 30 BDEERN N#Cc1ccc(N2CC(n3cccn3)C2)cc1 ZINC000360401353 181115446 /nfs/dbraw/zinc/11/54/46/181115446.db2.gz MQKUAWUMFGOESL-UHFFFAOYSA-N 0 0 224.267 1.816 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCC[C@H]2CO)nn1 ZINC000301886355 181124216 /nfs/dbraw/zinc/12/42/16/181124216.db2.gz QAXCHMJTCREZHY-GXSJLCMTSA-N 0 0 232.287 1.311 10 30 BDEERN C=CCNC(=O)c1c[nH]c2ncc(C3CC3)nc12 ZINC000261507109 166392234 /nfs/dbraw/zinc/39/22/34/166392234.db2.gz FKGIMVBNGDTEQA-UHFFFAOYSA-N 0 0 242.282 1.751 10 30 BDEERN N#Cc1ccc([C@@H](C#N)NC[C@H]2CCCO2)cc1 ZINC000037940050 181130139 /nfs/dbraw/zinc/13/01/39/181130139.db2.gz JZRGJIBCDAIYHO-ZIAGYGMSSA-N 0 0 241.294 1.892 10 30 BDEERN N#Cc1cccc(O[C@H]2CCCCNC2=O)c1 ZINC000019814489 181142943 /nfs/dbraw/zinc/14/29/43/181142943.db2.gz OAVBHTIBIDDHJA-LBPRGKRZSA-N 0 0 230.267 1.606 10 30 BDEERN N#Cc1ccccc1CSC[C@@H](O)CO ZINC000058239965 181147004 /nfs/dbraw/zinc/14/70/04/181147004.db2.gz UUJKEXWGTFJYOU-NSHDSACASA-N 0 0 223.297 1.145 10 30 BDEERN N#Cc1ccccc1CSC[C@H](O)CO ZINC000058239963 181147290 /nfs/dbraw/zinc/14/72/90/181147290.db2.gz UUJKEXWGTFJYOU-LLVKDONJSA-N 0 0 223.297 1.145 10 30 BDEERN N#Cc1ccccc1NC(=O)CCn1cncn1 ZINC000019847076 181148283 /nfs/dbraw/zinc/14/82/83/181148283.db2.gz WJGGNMWULVUROP-UHFFFAOYSA-N 0 0 241.254 1.179 10 30 BDEERN N#Cc1cccnc1NCCCCn1cnnc1 ZINC000301466705 181152374 /nfs/dbraw/zinc/15/23/74/181152374.db2.gz LZKYCQSGLKUABJ-UHFFFAOYSA-N 0 0 242.286 1.437 10 30 BDEERN N#Cc1ncccc1CN1CCC[C@H](CCO)C1 ZINC000061664172 181170966 /nfs/dbraw/zinc/17/09/66/181170966.db2.gz FTTBBXPKTZBQDZ-GFCCVEGCSA-N 0 0 245.326 1.548 10 30 BDEERN N#Cc1nccnc1Sc1cnccn1 ZINC000104347998 181175349 /nfs/dbraw/zinc/17/53/49/181175349.db2.gz UEFMJIBLCHMCDL-UHFFFAOYSA-N 0 0 215.241 1.289 10 30 BDEERN N#Cc1ncn(-c2c(N)cccc2Cl)n1 ZINC000061841556 181175438 /nfs/dbraw/zinc/17/54/38/181175438.db2.gz CVXXRHAHFWYQRU-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN N/C(=N\O)c1ccnc(Sc2ccccn2)c1 ZINC000019847833 181180991 /nfs/dbraw/zinc/18/09/91/181180991.db2.gz JUNHHWFAKBMQIY-UHFFFAOYSA-N 0 0 246.295 1.722 10 30 BDEERN N/C(=N\O)c1ccnc(OCc2ccco2)c1 ZINC000019518045 181181251 /nfs/dbraw/zinc/18/12/51/181181251.db2.gz QLANUZINBCXHGZ-UHFFFAOYSA-N 0 0 233.227 1.348 10 30 BDEERN N/C(=N\O)c1ccccc1OCc1ccccn1 ZINC000019488581 181181025 /nfs/dbraw/zinc/18/10/25/181181025.db2.gz KVANLSHBSZYDFO-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(COc1ccc(F)cc1F)=N\O ZINC000019518062 181183813 /nfs/dbraw/zinc/18/38/13/181183813.db2.gz NGUMQYFCIRQCQL-UHFFFAOYSA-N 0 0 202.160 1.090 10 30 BDEERN NN=C(N)c1cccc(Br)c1F ZINC000075851341 181184020 /nfs/dbraw/zinc/18/40/20/181184020.db2.gz BKXQUEISJOXIPW-UHFFFAOYSA-N 0 0 232.056 1.167 10 30 BDEERN NN=C(N)c1cc(C(F)(F)F)ccc1F ZINC000075851340 181184057 /nfs/dbraw/zinc/18/40/57/181184057.db2.gz ZRTTXCSENQURBO-UHFFFAOYSA-N 0 0 221.157 1.424 10 30 BDEERN N/C(CSc1ccc(F)cc1)=N\O ZINC000019847812 181184662 /nfs/dbraw/zinc/18/46/62/181184662.db2.gz AHUKEDMWGSXGJY-UHFFFAOYSA-N 0 0 200.238 1.664 10 30 BDEERN N/C(CCNC(=O)c1ccccc1Cl)=N/O ZINC000054154469 181182178 /nfs/dbraw/zinc/18/21/78/181182178.db2.gz YCOUMAWCVOJKAV-UHFFFAOYSA-N 0 0 241.678 1.206 10 30 BDEERN N/C(CCCSc1nncs1)=N\O ZINC000019847927 181183070 /nfs/dbraw/zinc/18/30/70/181183070.db2.gz BZAXSQTZHGKJNG-UHFFFAOYSA-N 0 0 218.307 1.157 10 30 BDEERN N=C1NC(=O)C(=CC(=O)c2ccccc2)O1 ZINC000083317444 181206273 /nfs/dbraw/zinc/20/62/73/181206273.db2.gz JKUCUGXJJULEAH-TWGQIWQCSA-N 0 0 216.196 1.675 10 30 BDEERN Cc1cc(NC[C@@H](C)CO)c(C#N)c(C)n1 ZINC000087975127 356382856 /nfs/dbraw/zinc/38/28/56/356382856.db2.gz PYRQHUJZZIYXGF-MRVPVSSYSA-N 0 0 219.288 1.610 10 30 BDEERN CCOC(C)(C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000384156951 356414601 /nfs/dbraw/zinc/41/46/01/356414601.db2.gz UZXPDFPDMMJEJC-NXEZZACHSA-N 0 0 224.304 1.610 10 30 BDEERN N#CC1(CN2CC(=O)N[C@H]3CCCC[C@H]32)CCC1 ZINC000333704151 134128710 /nfs/dbraw/zinc/12/87/10/134128710.db2.gz OQPCYECNNFTRKU-NWDGAFQWSA-N 0 0 247.342 1.423 10 30 BDEERN CC(C)(C#N)CC(=O)N1CCC[C@](C)(O)CC1 ZINC000336374215 134145195 /nfs/dbraw/zinc/14/51/95/134145195.db2.gz OLSLRQDGQCUUHB-ZDUSSCGKSA-N 0 0 238.331 1.690 10 30 BDEERN CCC(C#N)(CC)N1CCCS1(=O)=O ZINC000040366145 356674049 /nfs/dbraw/zinc/67/40/49/356674049.db2.gz NMQMBYCNQLPAPB-UHFFFAOYSA-N 0 0 216.306 1.104 10 30 BDEERN COc1ccc(C#Cc2cn[nH]c2)cc1OC ZINC000675076937 538511159 /nfs/dbraw/zinc/51/11/59/538511159.db2.gz USQKIICZJLVEOW-UHFFFAOYSA-N 0 0 228.251 1.827 10 30 BDEERN C#Cc1ccccc1NC(=O)[C@H]1CCOC1 ZINC000675078495 538515944 /nfs/dbraw/zinc/51/59/44/538515944.db2.gz HBRQWWDAVGAQPD-NSHDSACASA-N 0 0 215.252 1.643 10 30 BDEERN COC(=O)C#Cc1ccc(N)c(Cl)c1 ZINC000675079791 538519043 /nfs/dbraw/zinc/51/90/43/538519043.db2.gz XXYYXFLREWKYBR-UHFFFAOYSA-N 0 0 209.632 1.447 10 30 BDEERN N#C[C@@H]1CN(c2ccc(C=O)s2)CCO1 ZINC000086655543 538558883 /nfs/dbraw/zinc/55/88/83/538558883.db2.gz CKVQPJJPKPDQNW-MRVPVSSYSA-N 0 0 222.269 1.289 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@]2(C)C(=O)OC ZINC000085657784 538545270 /nfs/dbraw/zinc/54/52/70/538545270.db2.gz RBEHRNSLGWNYPA-YUSALJHKSA-N 0 0 228.288 1.666 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@@]1(C)C(C)C ZINC000086182605 538551502 /nfs/dbraw/zinc/55/15/02/538551502.db2.gz NHANECYDQATFJA-WDEREUQCSA-N 0 0 200.278 1.999 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]1(C)CCOC ZINC000086166073 538552703 /nfs/dbraw/zinc/55/27/03/538552703.db2.gz HCZAXNWJAIRJPU-WDEREUQCSA-N 0 0 216.277 1.524 10 30 BDEERN CCOC(=O)C#Cc1ccc(OC)c(F)c1 ZINC000095632221 538610354 /nfs/dbraw/zinc/61/03/54/538610354.db2.gz VIPMIVWAYJUKRZ-UHFFFAOYSA-N 0 0 222.215 1.749 10 30 BDEERN CCCCN(C)C(=O)c1cncc(C#CCO)c1 ZINC000049628289 168768273 /nfs/dbraw/zinc/76/82/73/168768273.db2.gz KUNUSZAPWUECQT-UHFFFAOYSA-N 0 0 246.310 1.298 10 30 BDEERN N#C[C@H]1CCC[C@H]2c3cccn3CCN12 ZINC000218538091 357322035 /nfs/dbraw/zinc/32/20/35/357322035.db2.gz DLTSTMNXAKJPCW-PWSUYJOCSA-N 0 0 201.273 1.921 10 30 BDEERN C=CC[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000321136918 357406719 /nfs/dbraw/zinc/40/67/19/357406719.db2.gz SNOHGMVVRVGACS-GMTAPVOTSA-N 0 0 211.305 1.476 10 30 BDEERN CCC[N@H+](CC)C1CC(C#CC(=O)[O-])C1 ZINC000685950600 538893961 /nfs/dbraw/zinc/89/39/61/538893961.db2.gz UVTDSSLXOXNKLZ-UHFFFAOYSA-N 0 0 209.289 1.585 10 30 BDEERN C#CCCCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000192155226 357825531 /nfs/dbraw/zinc/82/55/31/357825531.db2.gz XKBGPNSRUHRERC-HIFRSBDPSA-N 0 0 249.354 1.944 10 30 BDEERN C[C@H](C#N)N1CCC[C@@](O)(C(F)(F)F)CC1 ZINC000304642085 134238064 /nfs/dbraw/zinc/23/80/64/134238064.db2.gz XABLYCRJTMFWQB-BDAKNGLRSA-N 0 0 236.237 1.678 10 30 BDEERN CC1CC(C(=O)N[C@H]2CCC[C@@H]2C#N)C1 ZINC000610653554 358044337 /nfs/dbraw/zinc/04/43/37/358044337.db2.gz LNGAVSPSTOJHIJ-DJRKXVOMSA-N 0 0 206.289 1.841 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@@H]2CCC[C@@H](O)C2)C1 ZINC000610712385 358099696 /nfs/dbraw/zinc/09/96/96/358099696.db2.gz MAAMGMKDRMBBOT-QRVCZOOMSA-N 0 0 236.315 1.346 10 30 BDEERN CC(=O)N/C=C1/COc2ccccc2C1=O ZINC000584611599 358275754 /nfs/dbraw/zinc/27/57/54/358275754.db2.gz LMGBHFQYATWZBV-TWGQIWQCSA-N 0 0 217.224 1.282 10 30 BDEERN CC(=O)CO/N=C(/C#N)c1ccccc1 ZINC000584591582 358249539 /nfs/dbraw/zinc/24/95/39/358249539.db2.gz DQJPERDJBOPSDU-QBFSEMIESA-N 0 0 202.213 1.520 10 30 BDEERN C=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(N)=O ZINC000584595977 358253941 /nfs/dbraw/zinc/25/39/41/358253941.db2.gz ONBVUGKDSVSXSV-NSHDSACASA-N 0 0 249.310 1.924 10 30 BDEERN C#C[C@@](O)(c1ccc(F)cc1)C1(C#N)CC1 ZINC000584602807 358260548 /nfs/dbraw/zinc/26/05/48/358260548.db2.gz BBAWLLSLKPEJBV-CYBMUJFWSA-N 0 0 215.227 1.950 10 30 BDEERN C=CCO[C@](C)(CO)CCC[C@@H](C)C(=O)OC ZINC000584604922 358263751 /nfs/dbraw/zinc/26/37/51/358263751.db2.gz FZUXYRFBFSVWED-YPMHNXCESA-N 0 0 244.331 1.919 10 30 BDEERN C=CCO[C@@](C)(CO)CCC[C@H](C)C(=O)OC ZINC000584604921 358263768 /nfs/dbraw/zinc/26/37/68/358263768.db2.gz FZUXYRFBFSVWED-WCQYABFASA-N 0 0 244.331 1.919 10 30 BDEERN Nc1cn2nc(C#Cc3ccc(N)cc3)ccc2n1 ZINC000584605782 358264326 /nfs/dbraw/zinc/26/43/26/358264326.db2.gz HSJHTQSJTHUVBU-UHFFFAOYSA-N 0 0 249.277 1.294 10 30 BDEERN COC(=O)/C(Cc1ccc(Cl)cc1)=N/N ZINC000584606882 358266604 /nfs/dbraw/zinc/26/66/04/358266604.db2.gz LHIGBKIOTMOYKC-UKTHLTGXSA-N 0 0 226.663 1.370 10 30 BDEERN CC/C(=N\O)c1ccnc(S(C)(=O)=O)c1 ZINC000584609246 358270712 /nfs/dbraw/zinc/27/07/12/358270712.db2.gz BNKQZIRTIXKZMF-DHZHZOJOSA-N 0 0 228.273 1.073 10 30 BDEERN C=C[C@](O)(CO)c1ccc(F)cc1F ZINC000584610351 358273078 /nfs/dbraw/zinc/27/30/78/358273078.db2.gz WXQDWMVDTALXPR-JTQLQIEISA-N 0 0 200.184 1.331 10 30 BDEERN N#Cc1ccc2c(ccn2[C@@H]2OC[C@@H](CO)O2)c1 ZINC000584618984 358285552 /nfs/dbraw/zinc/28/55/52/358285552.db2.gz OGYRMFNCXIKHKO-DGCLKSJQSA-N 0 0 244.250 1.377 10 30 BDEERN Cc1c(N=CNc2ccc(C)cc2)no[n+]1[O-] ZINC000584631514 358313056 /nfs/dbraw/zinc/31/30/56/358313056.db2.gz BQFAFORBTDTNQF-UHFFFAOYSA-N 0 0 232.243 1.697 10 30 BDEERN C#C[C@@](OC)(c1ccccc1)C1(C#N)COC1 ZINC000584631723 358314114 /nfs/dbraw/zinc/31/41/14/358314114.db2.gz PFNSYWCXKIAWFT-CQSZACIVSA-N 0 0 227.263 1.702 10 30 BDEERN CC(C)(C)OC(=O)N1[C@@H]2CCC[C@@]21C=O ZINC000584657655 358309332 /nfs/dbraw/zinc/30/93/32/358309332.db2.gz CNHFSNBZJCEDRQ-LYFNNULSSA-N 0 0 211.261 1.727 10 30 BDEERN CN(C)C(=O)C(C=O)Sc1ccccc1 ZINC000584657677 358309555 /nfs/dbraw/zinc/30/95/55/358309555.db2.gz CPDFSRGAVKCSTR-JTQLQIEISA-N 0 0 223.297 1.434 10 30 BDEERN C#CCCCCC(=O)N(CCS)C(C)=O ZINC000584640048 358325420 /nfs/dbraw/zinc/32/54/20/358325420.db2.gz IDPVUYJJMPTCLD-UHFFFAOYSA-N 0 0 227.329 1.485 10 30 BDEERN COc1cc2c(cc1C#N)nc[nH]c2=O ZINC000584640520 358326615 /nfs/dbraw/zinc/32/66/15/358326615.db2.gz VNEVZRMUYBPYBV-UHFFFAOYSA-N 0 0 201.185 1.216 10 30 BDEERN C[C@@H](NC(=O)C1(C#N)CCCC1)[C@@H]1CCCO1 ZINC000027880631 358440467 /nfs/dbraw/zinc/44/04/67/358440467.db2.gz WEGRVWQQPZWJDB-MNOVXSKESA-N 0 0 236.315 1.754 10 30 BDEERN N/C(Cc1ccc(F)c(Cl)c1)=N/O ZINC000231055299 358579767 /nfs/dbraw/zinc/57/97/67/358579767.db2.gz RMFQXNIGVUOTOV-UHFFFAOYSA-N 0 0 202.616 1.768 10 30 BDEERN N#C[C@H](CO)Nc1ccccc1Br ZINC000130185801 358743510 /nfs/dbraw/zinc/74/35/10/358743510.db2.gz UPOOHROZDUIJEI-SSDOTTSWSA-N 0 0 241.088 1.745 10 30 BDEERN N#C[C@H](CO)Nc1cccc(Br)c1 ZINC000130184011 358737767 /nfs/dbraw/zinc/73/77/67/358737767.db2.gz WIVJKQOCIQEZTC-SECBINFHSA-N 0 0 241.088 1.745 10 30 BDEERN C=CCCC(=O)N[C@@H](C)c1nnc2n1CCCC2 ZINC000135369046 358834654 /nfs/dbraw/zinc/83/46/54/358834654.db2.gz JFWUSXZTDDRXNO-JTQLQIEISA-N 0 0 248.330 1.758 10 30 BDEERN C=C(C)CNCc1csc(COC)n1 ZINC000308762874 491138006 /nfs/dbraw/zinc/13/80/06/491138006.db2.gz YVPQVUFOCFFJOJ-UHFFFAOYSA-N 0 0 212.318 1.955 10 30 BDEERN CC[C@H](S)C(=O)N1CCCSCC1 ZINC000306156799 358947932 /nfs/dbraw/zinc/94/79/32/358947932.db2.gz COUWJBAZQWWABN-QMMMGPOBSA-N 0 0 219.375 1.660 10 30 BDEERN C[C@@H](C#N)C(=O)N[C@H]1COc2ccccc21 ZINC000070530840 359058399 /nfs/dbraw/zinc/05/83/99/359058399.db2.gz VQDHRBMRTJQLHR-WPRPVWTQSA-N 0 0 216.240 1.396 10 30 BDEERN C[C@H](C#N)C(=O)N[C@H]1COc2ccccc21 ZINC000070530841 359058668 /nfs/dbraw/zinc/05/86/68/359058668.db2.gz VQDHRBMRTJQLHR-SCZZXKLOSA-N 0 0 216.240 1.396 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1Oc2ccccc2[C@H]1C ZINC000246653111 359154451 /nfs/dbraw/zinc/15/44/51/359154451.db2.gz FVDDZFHWRHGPTI-KBVBSXBZSA-N 0 0 230.267 1.579 10 30 BDEERN CC(C)(C=O)N1CC(F)(F)C(F)(F)C1 ZINC000306241836 359425286 /nfs/dbraw/zinc/42/52/86/359425286.db2.gz SBBZSZRFNFYSLP-UHFFFAOYSA-N 0 0 213.174 1.550 10 30 BDEERN C#CC(=O)Nc1ccc(Br)[nH]c1=O ZINC000306245962 359431968 /nfs/dbraw/zinc/43/19/68/359431968.db2.gz ANSHPWCFNXHQJZ-UHFFFAOYSA-N 0 0 241.044 1.121 10 30 BDEERN CC1(C)OCC[C@@]1(Br)C#N ZINC000306235507 359394195 /nfs/dbraw/zinc/39/41/95/359394195.db2.gz NQYJZGHZNXHHDQ-SSDOTTSWSA-N 0 0 204.067 1.843 10 30 BDEERN COc1cc(Cl)cc(/C(N)=N/O)c1 ZINC000306250537 359447978 /nfs/dbraw/zinc/44/79/78/359447978.db2.gz PLQDMTQFJPQRJZ-UHFFFAOYSA-N 0 0 200.625 1.443 10 30 BDEERN CCCC/N=C\c1cn(C[C@H]2CCOC2)nn1 ZINC000536960532 360014207 /nfs/dbraw/zinc/01/42/07/360014207.db2.gz WEXUGZBVVZHYKL-NUBYWOLOSA-N 0 0 236.319 1.534 10 30 BDEERN C[C@@H]1CC(C(=O)N[C@H](C#N)C2CC2)C[C@@H](C)O1 ZINC000246491496 325567690 /nfs/dbraw/zinc/56/76/90/325567690.db2.gz PHCLGUBHACQNBL-KBVBSXBZSA-N 0 0 236.315 1.608 10 30 BDEERN C[C@H](C#N)NC(=O)c1cnccc1Cl ZINC000231408241 360181822 /nfs/dbraw/zinc/18/18/22/360181822.db2.gz NXNFLLRCUKEASF-ZCFIWIBFSA-N 0 0 209.636 1.377 10 30 BDEERN C[C@H](C#N)N1CC[S@@](=O)C(C)(C)CC1 ZINC000306492636 360220385 /nfs/dbraw/zinc/22/03/85/360220385.db2.gz XTTQFKAICFBUKL-YMTOWFKASA-N 0 0 214.334 1.131 10 30 BDEERN CC#CC(=O)NCc1coc(Br)c1 ZINC000306524045 360367266 /nfs/dbraw/zinc/36/72/66/360367266.db2.gz WXAZLFVJNRMTIV-UHFFFAOYSA-N 0 0 242.072 1.682 10 30 BDEERN O=C[C@H](O)Cc1ccsc1Br ZINC000306566870 360447559 /nfs/dbraw/zinc/44/75/59/360447559.db2.gz ZFNUICQBQQEEJW-ZCFIWIBFSA-N 0 0 235.102 1.613 10 30 BDEERN CC#CC[C@H](NN)[C@H]1CCC(F)(F)C1 ZINC000300785736 360501583 /nfs/dbraw/zinc/50/15/83/360501583.db2.gz WIRNGXMUJQFREY-IUCAKERBSA-N 0 0 202.248 1.667 10 30 BDEERN CCOC(=O)Cc1cc(O)ccc1C#N ZINC000238258529 360762676 /nfs/dbraw/zinc/76/26/76/360762676.db2.gz HYBKDHIZWKPJSV-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN COC(=O)CCC(=O)c1ccc(C#N)cc1 ZINC000036373215 360994644 /nfs/dbraw/zinc/99/46/44/360994644.db2.gz GVFOTDRMIFCWMY-UHFFFAOYSA-N 0 0 217.224 1.694 10 30 BDEERN C=C[C@H](C(=O)[O-])[NH+]1CCC(CCOC)CC1 ZINC000629362856 361013242 /nfs/dbraw/zinc/01/32/42/361013242.db2.gz WVUYAEZYULKGIC-LLVKDONJSA-N 0 0 227.304 1.374 10 30 BDEERN N#Cc1nc(OC(F)(F)F)ccc1C=O ZINC000238533921 361143383 /nfs/dbraw/zinc/14/33/83/361143383.db2.gz YBBOGMBJUQBSNB-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1cc(F)ncc1OC(F)(F)F ZINC000238577519 361157315 /nfs/dbraw/zinc/15/73/15/361157315.db2.gz SEQOSGBXSMDSMF-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#CCc1nc(C#N)ccc1OC(F)(F)F ZINC000381381799 361382743 /nfs/dbraw/zinc/38/27/43/361382743.db2.gz KSWWBYPFAQKDKD-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CC(C)(C)[C@@H]1CCC(=O)N(CC=O)CC1 ZINC000070612761 361628553 /nfs/dbraw/zinc/62/85/53/361628553.db2.gz ZTYWJWWGSOJCTR-SNVBAGLBSA-N 0 0 211.305 1.860 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]1(CC)[C@@H]1CCOC1 ZINC000308786150 541326650 /nfs/dbraw/zinc/32/66/50/541326650.db2.gz GCLBWRKUBOMDJL-WCABBAIRSA-N 0 0 214.261 1.134 10 30 BDEERN N#Cc1cccc(I)n1 ZINC000066054860 364489923 /nfs/dbraw/zinc/48/99/23/364489923.db2.gz LPXMCRHRPUVIDD-UHFFFAOYSA-N 0 0 230.008 1.558 10 30 BDEERN Cc1cc(C=NNC(N)=S)c(C)s1 ZINC000252664591 364756202 /nfs/dbraw/zinc/75/62/02/364756202.db2.gz DACAXZFLARDVTM-UHFFFAOYSA-N 0 0 213.331 1.532 10 30 BDEERN N#C[C@H]1CCN(c2ccc(C=O)nc2)C1 ZINC000675064027 541465978 /nfs/dbraw/zinc/46/59/78/541465978.db2.gz GXDAZKGBTVAIEY-SECBINFHSA-N 0 0 201.229 1.244 10 30 BDEERN CC[C@H](C)[C@]1(C)O[C@@]1(Cl)C(=O)OC ZINC000234019244 541510909 /nfs/dbraw/zinc/51/09/09/541510909.db2.gz REBDTMAXIUXXTP-XVYDVKMFSA-N 0 0 206.669 1.930 10 30 BDEERN CC[C@@]1(C(C)C)O[C@@]1(Cl)C(=O)OC ZINC000233963386 541509636 /nfs/dbraw/zinc/50/96/36/541509636.db2.gz KLIUESJEURVZRA-IUCAKERBSA-N 0 0 206.669 1.930 10 30 BDEERN N#Cc1cncnc1N1C[C@@H]2CCC[C@@H]21 ZINC000565359681 325900268 /nfs/dbraw/zinc/90/02/68/325900268.db2.gz HVIJYGCKFPACJI-WPRPVWTQSA-N 0 0 200.245 1.337 10 30 BDEERN CN(C1=CC(=O)CC1)[C@H]1CCCC[C@H]1O ZINC000252930444 368167012 /nfs/dbraw/zinc/16/70/12/368167012.db2.gz TYMQEOYHQCFJOE-NWDGAFQWSA-N 0 0 209.289 1.469 10 30 BDEERN C#CCN(CC)c1ncncc1Br ZINC000130775897 368287774 /nfs/dbraw/zinc/28/77/74/368287774.db2.gz FZBREONGXWZEHU-UHFFFAOYSA-N 0 0 240.104 1.699 10 30 BDEERN O=C[C@H]1CCCCN1Cc1cscn1 ZINC000054238056 369061651 /nfs/dbraw/zinc/06/16/51/369061651.db2.gz ILQUOSMIPGQIAI-SNVBAGLBSA-N 0 0 210.302 1.697 10 30 BDEERN C#CCCNc1nc(N)cc(Br)n1 ZINC000161506834 369206721 /nfs/dbraw/zinc/20/67/21/369206721.db2.gz XUNGACHWNZASML-UHFFFAOYSA-N 0 0 241.092 1.257 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000251253114 369750328 /nfs/dbraw/zinc/75/03/28/369750328.db2.gz WOBKDSNXALJKPR-IVZWLZJFSA-N 0 0 210.277 1.220 10 30 BDEERN N#Cc1ncc(-c2ccc3c(c2)OCCO3)o1 ZINC000409429790 369975746 /nfs/dbraw/zinc/97/57/46/369975746.db2.gz SZCAJGWNMQEPII-UHFFFAOYSA-N 0 0 228.207 1.984 10 30 BDEERN Cc1c(Cl)cnc(N[C@@H]2C[C@H]2CO)c1C#N ZINC000309705276 370246304 /nfs/dbraw/zinc/24/63/04/370246304.db2.gz OEPCPTOFSJBFDX-OIBJUYFYSA-N 0 0 237.690 1.708 10 30 BDEERN CC(=O)N[C@@H]1CCCN(C[C@H](C#N)CCC#N)C1 ZINC000076513162 370303991 /nfs/dbraw/zinc/30/39/91/370303991.db2.gz JFBJUYOWDIBYMT-QWHCGFSZSA-N 0 0 248.330 1.030 10 30 BDEERN CCN1CCO[C@H](CNc2ccc(C#N)cc2)C1 ZINC000113265067 370396831 /nfs/dbraw/zinc/39/68/31/370396831.db2.gz CKXRIEFQCNGTHJ-CQSZACIVSA-N 0 0 245.326 1.691 10 30 BDEERN CC(C)Oc1ccc(-c2nnc(N)o2)cc1C#N ZINC000118109426 370993674 /nfs/dbraw/zinc/99/36/74/370993674.db2.gz AIQCZUTZERXYPD-UHFFFAOYSA-N 0 0 244.254 1.978 10 30 BDEERN C#CC[C@H](NC1=NCCO1)c1ccccc1 ZINC000115280612 370639022 /nfs/dbraw/zinc/63/90/22/370639022.db2.gz YERYAFXEOGCHSH-LBPRGKRZSA-N 0 0 214.268 1.727 10 30 BDEERN COC(=O)c1csc(C(F)(F)C#N)n1 ZINC000131738923 371664054 /nfs/dbraw/zinc/66/40/54/371664054.db2.gz DVLQDYFDTDRETN-UHFFFAOYSA-N 0 0 218.184 1.545 10 30 BDEERN N#Cc1c2cnn(C(F)F)c2ccc1N ZINC000131881074 371703099 /nfs/dbraw/zinc/70/30/99/371703099.db2.gz RPQPNVJQCJUYCY-UHFFFAOYSA-N 0 0 208.171 1.885 10 30 BDEERN COc1cc(C(F)(F)F)ncc1C#N ZINC000306549221 372034211 /nfs/dbraw/zinc/03/42/11/372034211.db2.gz CAWZGBAVRKTVNN-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CN[C@]1(C#N)CCN(Cc2ccccc2)[C@@H]1C ZINC000306778162 372067365 /nfs/dbraw/zinc/06/73/65/372067365.db2.gz PRUCPHZUKPFQAV-OCCSQVGLSA-N 0 0 229.327 1.763 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000306779761 372067397 /nfs/dbraw/zinc/06/73/97/372067397.db2.gz YQWMVTBAZZOVFC-OUAUKWLOSA-N 0 0 207.273 1.524 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCC(=O)N1CCCC1 ZINC000228811533 372083110 /nfs/dbraw/zinc/08/31/10/372083110.db2.gz KMGRLQJOOXSVRT-RYUDHWBXSA-N 0 0 235.331 1.281 10 30 BDEERN CCN(CC)C(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000228807331 372083140 /nfs/dbraw/zinc/08/31/40/372083140.db2.gz OEEAANNGXKXWOD-NWDGAFQWSA-N 0 0 237.347 1.527 10 30 BDEERN C#C[C@@H](C)Nc1nnc(Br)s1 ZINC000229336831 372143764 /nfs/dbraw/zinc/14/37/64/372143764.db2.gz ZKFIQFKWLZXVFT-SCSAIBSYSA-N 0 0 232.106 1.734 10 30 BDEERN O=C(COc1ccccc1)N1CCC(=NO)CC1 ZINC000019511293 182002115 /nfs/dbraw/zinc/00/21/15/182002115.db2.gz MXVGOWIHUHZHEK-UHFFFAOYSA-N 0 0 248.282 1.518 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000184369174 205704124 /nfs/dbraw/zinc/70/41/24/205704124.db2.gz CXUFGDVCCNHXSJ-UWVGGRQHSA-N 0 0 233.333 1.049 10 30 BDEERN C=CCNc1nnc(Br)s1 ZINC000143510832 374191851 /nfs/dbraw/zinc/19/18/51/374191851.db2.gz WZMNQFSYIHBPCV-UHFFFAOYSA-N 0 0 220.095 1.899 10 30 BDEERN O=C(c1ccccc1O)N1CCC(=NO)CC1 ZINC000019438341 182680213 /nfs/dbraw/zinc/68/02/13/182680213.db2.gz GQMMCJQPAXEWHC-UHFFFAOYSA-N 0 0 234.255 1.458 10 30 BDEERN O=C1/C(=C\N2CCCCC2)N2CCC1CC2 ZINC000100903618 182711465 /nfs/dbraw/zinc/71/14/65/182711465.db2.gz HQBMVSBAQMSYRL-ZRDIBKRKSA-N 0 0 220.316 1.608 10 30 BDEERN O=C1CCCN1Cc1ccc(F)cc1C#CCO ZINC000049618735 182731124 /nfs/dbraw/zinc/73/11/24/182731124.db2.gz YMJZQSSISJEGHC-UHFFFAOYSA-N 0 0 247.269 1.292 10 30 BDEERN OCC#Cc1ccc(COC2CCOCC2)cc1 ZINC000049622158 183032239 /nfs/dbraw/zinc/03/22/39/183032239.db2.gz RMBTVHCNZQZTET-UHFFFAOYSA-N 0 0 246.306 1.726 10 30 BDEERN OCC#Cc1cccc(COC[C@@H]2CCCO2)c1 ZINC000049621151 183033014 /nfs/dbraw/zinc/03/30/14/183033014.db2.gz SXMHBSJLCIYIOE-HNNXBMFYSA-N 0 0 246.306 1.726 10 30 BDEERN OCC#Cc1ccccc1CSc1nc[nH]n1 ZINC000049622639 183033193 /nfs/dbraw/zinc/03/31/93/183033193.db2.gz OMYRWVWCRDFXSM-UHFFFAOYSA-N 0 0 245.307 1.441 10 30 BDEERN OCC#Cc1cccc(OCCn2ccnc2)c1 ZINC000049619006 183033648 /nfs/dbraw/zinc/03/36/48/183033648.db2.gz GIJBHWHMDFHODU-UHFFFAOYSA-N 0 0 242.278 1.306 10 30 BDEERN OCC#Cc1ccccc1Cn1cc(Cl)cn1 ZINC000049619502 183033916 /nfs/dbraw/zinc/03/39/16/183033916.db2.gz MNAVLMSCAAAHCZ-UHFFFAOYSA-N 0 0 246.697 1.929 10 30 BDEERN CCCN(CC#N)[C@@H](C)C(=O)NC(C)(C)C ZINC000045092480 169091028 /nfs/dbraw/zinc/09/10/28/169091028.db2.gz MMLXHSTWMLVZEC-JTQLQIEISA-N 0 0 225.336 1.525 10 30 BDEERN CCCN(CC)c1ncc(N)cc1C#N ZINC000037759044 169133773 /nfs/dbraw/zinc/13/37/73/169133773.db2.gz NGVZYOCYAYXJNC-UHFFFAOYSA-N 0 0 204.277 1.772 10 30 BDEERN S=c1[nH]ncn1N=Cc1cccs1 ZINC000012729470 183315091 /nfs/dbraw/zinc/31/50/91/183315091.db2.gz XBULCVWEOXXQDW-WTKPLQERSA-N 0 0 210.287 1.884 10 30 BDEERN CCCNC(=O)[C@@H](C)N(CCC#N)C1CC1 ZINC000042359840 169240941 /nfs/dbraw/zinc/24/09/41/169240941.db2.gz GENMVWWDYSJHAV-SNVBAGLBSA-N 0 0 223.320 1.279 10 30 BDEERN CCCN[C@@H](C#N)c1ccc(O)c(O)c1 ZINC000020380633 169274010 /nfs/dbraw/zinc/27/40/10/169274010.db2.gz UCQNRLFPGJDLRL-VIFPVBQESA-N 0 0 206.245 1.662 10 30 BDEERN CCCS(=O)(=O)c1ccc(C#N)cc1N ZINC000035674241 169334193 /nfs/dbraw/zinc/33/41/93/169334193.db2.gz RTYPOCHUMSEIJN-UHFFFAOYSA-N 0 0 224.285 1.324 10 30 BDEERN C#CCCCC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000192126664 533010178 /nfs/dbraw/zinc/01/01/78/533010178.db2.gz VDLASISFJLMBMK-GFCCVEGCSA-N 0 0 245.326 1.540 10 30 BDEERN c1ccc([C@@H]2OC[C@@H]3OC[C@@H]4O[C@@H]4[C@@H]3O2)cc1 ZINC000022056737 383918747 /nfs/dbraw/zinc/91/87/47/383918747.db2.gz BYKNJRIVJRIKQC-IEECTRCBSA-N 0 0 234.251 1.267 10 30 in-vitro BDEERN CCN(CC#N)C[C@@H](O)COCc1ccccc1 ZINC000070380183 383921266 /nfs/dbraw/zinc/92/12/66/383921266.db2.gz IUQZVPQQAGXCPH-CQSZACIVSA-N 0 0 248.326 1.410 10 30 BDEERN C#CCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1O ZINC000192180293 533022701 /nfs/dbraw/zinc/02/27/01/533022701.db2.gz OYXCJOGQFYTVCT-DZGCQCFKSA-N 0 0 243.306 1.564 10 30 BDEERN N#Cc1cccc([C@@H](C#N)N2CCOCC2)c1 ZINC000037357125 383972248 /nfs/dbraw/zinc/97/22/48/383972248.db2.gz PDWINUYFLWUCPE-CYBMUJFWSA-N 0 0 227.267 1.455 10 30 BDEERN COc1c(CC#N)ccc(C#N)c1[N+](=O)[O-] ZINC000575650496 384038296 /nfs/dbraw/zinc/03/82/96/384038296.db2.gz XNNVZSKRUSWVHX-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN CN(C[C@@]1(C)CO1)C(=O)OC(C)(C)C ZINC000042331937 384215302 /nfs/dbraw/zinc/21/53/02/384215302.db2.gz RDLRAUVSOUNKAA-JTQLQIEISA-N 0 0 201.266 1.642 10 30 BDEERN CC(C)(C)NC(=O)CN[C@H]1CCC[C@H]1C#N ZINC000168520407 384240454 /nfs/dbraw/zinc/24/04/54/384240454.db2.gz HACVSKAEIVKUSE-UWVGGRQHSA-N 0 0 223.320 1.183 10 30 BDEERN C#C[C@@H](C)NC(=O)N[C@H]1COc2ccccc21 ZINC000187726620 384304354 /nfs/dbraw/zinc/30/43/54/384304354.db2.gz CNRKQUUTELBSNP-KOLCDFICSA-N 0 0 230.267 1.441 10 30 BDEERN C[C@@H](CC#N)N(C)S(=O)(=O)CC(F)(F)F ZINC000408142466 384309191 /nfs/dbraw/zinc/30/91/91/384309191.db2.gz WZDHOOPTIGMDMX-LURJTMIESA-N 0 0 244.238 1.112 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(Cc2ccc(F)cc2C#N)C1 ZINC000335586404 384312411 /nfs/dbraw/zinc/31/24/11/384312411.db2.gz NZFVVNHXRUKPLL-QMTHXVAHSA-N 0 0 248.301 1.900 10 30 BDEERN CS(=O)(=O)O[C@@H]1CCOC2(CCCC2)C1 ZINC000074942336 384315065 /nfs/dbraw/zinc/31/50/65/384315065.db2.gz NQFHSSUAQITMPO-SECBINFHSA-N 0 0 234.317 1.454 10 30 BDEERN CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C=O ZINC000075824229 384339762 /nfs/dbraw/zinc/33/97/62/384339762.db2.gz AOVSULZRHILJIN-ZETCQYMHSA-N 0 0 235.230 1.830 10 30 BDEERN Cc1cc(N(C)CC2CC(O)C2)c(C#N)c(C)n1 ZINC000157455750 384478798 /nfs/dbraw/zinc/47/87/98/384478798.db2.gz YESZRQWIQHVLCC-UHFFFAOYSA-N 0 0 245.326 1.777 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1Cc2cc(F)ccc2O1 ZINC000151368095 384568228 /nfs/dbraw/zinc/56/82/28/384568228.db2.gz PRBAVEWYEVJITE-HQJQHLMTSA-N 0 0 234.230 1.157 10 30 BDEERN N#CCc1c(O)c(O)ccc1Br ZINC000258444573 384586906 /nfs/dbraw/zinc/58/69/06/384586906.db2.gz NUOMKGMGNNREMD-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN C[C@@H]1C[C@H](C)[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)O1 ZINC000407966468 384822936 /nfs/dbraw/zinc/82/29/36/384822936.db2.gz NBPZJXFFZFRJCQ-MTVMDMGHSA-N 0 0 236.315 1.608 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000126764831 384801175 /nfs/dbraw/zinc/80/11/75/384801175.db2.gz LUXSDVYPSYUDDA-AEJSXWLSSA-N 0 0 210.277 1.362 10 30 BDEERN COc1c([N+](=O)[O-])ccc(N)c1CC#N ZINC000575716301 384873365 /nfs/dbraw/zinc/87/33/65/384873365.db2.gz CMRGOCWANBMPTQ-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1ccc([N+](=O)[O-])c(N)c1OC(F)F ZINC000575717784 384882433 /nfs/dbraw/zinc/88/24/33/384882433.db2.gz UJGYECXTQVPKQT-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#Cc1ccc(Oc2ccc(CCO)cc2)nn1 ZINC000301911198 384945397 /nfs/dbraw/zinc/94/53/97/384945397.db2.gz BLSKSTXIUPAERP-UHFFFAOYSA-N 0 0 241.250 1.675 10 30 BDEERN C=CC[C@H](CO)Nc1nc(C)nc(C)c1C ZINC000302160143 384973607 /nfs/dbraw/zinc/97/36/07/384973607.db2.gz XYJPJLULXAQPKW-LLVKDONJSA-N 0 0 221.304 1.751 10 30 BDEERN C=CC[C@@H](CO)Nc1cc(C)nc(C)c1C#N ZINC000302145019 384973953 /nfs/dbraw/zinc/97/39/53/384973953.db2.gz QRYDTCLIIDGITK-NSHDSACASA-N 0 0 231.299 1.919 10 30 BDEERN C=CC[C@H](CO)Nc1cc(C)c(C)nn1 ZINC000302814433 385009181 /nfs/dbraw/zinc/00/91/81/385009181.db2.gz KARGYEIQSDAOMF-SNVBAGLBSA-N 0 0 207.277 1.442 10 30 BDEERN COC(=O)c1cc(OC)c(C#N)cc1F ZINC000139954846 385068057 /nfs/dbraw/zinc/06/80/57/385068057.db2.gz GEMDAASLJCYRCU-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN N#Cc1c[nH]c(C(=O)N[C@H]2CCCC[C@@H]2CO)c1 ZINC000084058439 385076864 /nfs/dbraw/zinc/07/68/64/385076864.db2.gz XIIBWFGDRZGNER-MNOVXSKESA-N 0 0 247.298 1.167 10 30 BDEERN C[C@@H](CNc1ccc(C#N)cn1)[S@@](C)=O ZINC000135514333 385164000 /nfs/dbraw/zinc/16/40/00/385164000.db2.gz RKUOIRKZBRFJFX-AYVTZFPOSA-N 0 0 223.301 1.132 10 30 BDEERN N#CNC(=NC1CC1)Oc1ccccc1 ZINC000238566386 385257204 /nfs/dbraw/zinc/25/72/04/385257204.db2.gz OFBGUSNDZHCLHT-UHFFFAOYSA-N 0 0 201.229 1.654 10 30 BDEERN Cn1ncc2c1ncnc2N[C@@H]1CCC[C@H]1C#N ZINC000407974629 385271537 /nfs/dbraw/zinc/27/15/37/385271537.db2.gz GDHOYUQSJSFVJH-WCBMZHEXSA-N 0 0 242.286 1.467 10 30 BDEERN Cc1cnn(CCNc2ccc(C#N)cn2)c1 ZINC000105793989 385295242 /nfs/dbraw/zinc/29/52/42/385295242.db2.gz RALDMJGHOSIIIS-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN Cc1cc(C#N)nc(N2CCC[C@]23CCOC3)n1 ZINC000311126194 385329600 /nfs/dbraw/zinc/32/96/00/385329600.db2.gz VHHMILKDFAZFAB-CYBMUJFWSA-N 0 0 244.298 1.416 10 30 BDEERN CC[C@H](C)CS(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000408058833 385374072 /nfs/dbraw/zinc/37/40/72/385374072.db2.gz MQHUTSAEUYSMOF-DCAQKATOSA-N 0 0 244.360 1.644 10 30 BDEERN CCCCCS(=O)(=O)NCCC#N ZINC000308172340 385475434 /nfs/dbraw/zinc/47/54/34/385475434.db2.gz BTASTRDQUWXCOE-UHFFFAOYSA-N 0 0 204.295 1.010 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1cc(C#N)ncn1 ZINC000308777600 259671093 /nfs/dbraw/zinc/67/10/93/259671093.db2.gz BDMLJHWMGLLAKU-WPRPVWTQSA-N 0 0 202.261 1.949 10 30 BDEERN Cc1ncc(C(=O)N[C@H]2CCC[C@@H]2C#N)c(C)n1 ZINC000259875591 385586605 /nfs/dbraw/zinc/58/66/05/385586605.db2.gz NVZFCVHTSTUXNZ-PWSUYJOCSA-N 0 0 244.298 1.516 10 30 BDEERN C=CCOC(=O)c1cccc(N)c1OC ZINC000039087028 385592118 /nfs/dbraw/zinc/59/21/18/385592118.db2.gz MYVLUIMHXYCFFY-UHFFFAOYSA-N 0 0 207.229 1.620 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000184369186 385637353 /nfs/dbraw/zinc/63/73/53/385637353.db2.gz CXUFGDVCCNHXSJ-ZJUUUORDSA-N 0 0 233.333 1.049 10 30 BDEERN C=CCSC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040166837 385709290 /nfs/dbraw/zinc/70/92/90/385709290.db2.gz FDYXFWDOYUUSKX-VIFPVBQESA-N 0 0 249.357 1.192 10 30 BDEERN CC(=N\O)/C(C)=C1/C(=O)Nc2ncccc21 ZINC000215913871 385852697 /nfs/dbraw/zinc/85/26/97/385852697.db2.gz LQIYYDPGBWALOH-GTXFBGKMSA-N 0 0 217.228 1.657 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CC2(C)C)n1 ZINC000231900020 385854822 /nfs/dbraw/zinc/85/48/22/385854822.db2.gz PBWYBJHJBNPFKM-SECBINFHSA-N 0 0 202.261 1.867 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000320258703 385896746 /nfs/dbraw/zinc/89/67/46/385896746.db2.gz JJFDOAFCEKPVKP-UTUOFQBUSA-N 0 0 225.332 1.866 10 30 BDEERN C[C@H]1C[C@@](N)(C#N)CN1Cc1ccccc1 ZINC000260725030 385944536 /nfs/dbraw/zinc/94/45/36/385944536.db2.gz KNRCJCOLBHUZBW-WCQYABFASA-N 0 0 215.300 1.502 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)NCCCC#N ZINC000408335458 386102220 /nfs/dbraw/zinc/10/22/20/386102220.db2.gz VDNIZUHXJLLXMK-UWVGGRQHSA-N 0 0 210.277 1.221 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CC(C)(C)C1 ZINC000307176366 386086469 /nfs/dbraw/zinc/08/64/69/386086469.db2.gz GZXZFIRQQUBKID-QMMMGPOBSA-N 0 0 201.335 1.809 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CC(C)(C)C1 ZINC000307176365 386086515 /nfs/dbraw/zinc/08/65/15/386086515.db2.gz GZXZFIRQQUBKID-MRVPVSSYSA-N 0 0 201.335 1.809 10 30 BDEERN COC(=O)CNc1ccc(Cl)cc1C#N ZINC000052856826 386146116 /nfs/dbraw/zinc/14/61/16/386146116.db2.gz OKFMUSOIZNAJBS-UHFFFAOYSA-N 0 0 224.647 1.797 10 30 BDEERN CC(C)[C@](C)(C#N)NC(=O)CN1C[C@H]2CCC[C@H]21 ZINC000408403357 386222498 /nfs/dbraw/zinc/22/24/98/386222498.db2.gz LPNASCBBTZJBOT-BZPMIXESSA-N 0 0 249.358 1.525 10 30 BDEERN COC(=O)c1ccc(C#Cc2ccccc2)nn1 ZINC000091352009 386293325 /nfs/dbraw/zinc/29/33/25/386293325.db2.gz HMMFDGSYEUXDCZ-UHFFFAOYSA-N 0 0 238.246 1.663 10 30 BDEERN O=CCNc1cc(Cl)nnc1Cl ZINC000521400109 386440070 /nfs/dbraw/zinc/44/00/70/386440070.db2.gz BAVQZMUXRLNUAW-UHFFFAOYSA-N 0 0 206.032 1.394 10 30 BDEERN Cc1ccc(F)c2c1ccnc2C(N)=NO ZINC000521401683 386460412 /nfs/dbraw/zinc/46/04/12/386460412.db2.gz ZTBRWWFUFRLEEK-UHFFFAOYSA-N 0 0 219.219 1.777 10 30 BDEERN Cc1cnc(CN[C@H]2CCC[C@H]2C#N)cn1 ZINC000061321033 386460901 /nfs/dbraw/zinc/46/09/01/386460901.db2.gz YNAFHXZYEUVVRS-JQWIXIFHSA-N 0 0 216.288 1.567 10 30 BDEERN C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccco1 ZINC000048421888 386577308 /nfs/dbraw/zinc/57/73/08/386577308.db2.gz RLOLPBLEVMIKEW-JTQLQIEISA-N 0 0 248.282 1.186 10 30 BDEERN C=C[C@@H](O)CCOC(=O)NC(C)(C)C ZINC000216130303 386594044 /nfs/dbraw/zinc/59/40/44/386594044.db2.gz FGCZETFHQREBPP-MRVPVSSYSA-N 0 0 201.266 1.448 10 30 BDEERN Cn1cccc1CN[C@H]1CCC[C@H]1C#N ZINC000061890965 386552125 /nfs/dbraw/zinc/55/21/25/386552125.db2.gz NXSFPNUOCOGMOM-JQWIXIFHSA-N 0 0 203.289 1.807 10 30 BDEERN N#CCc1c(C#N)cc(O)cc1OC(F)F ZINC000575639503 386563465 /nfs/dbraw/zinc/56/34/65/386563465.db2.gz IPUFZUVYSZPGMN-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN CCOC(=O)c1cc(F)c(C#N)cc1[N+](=O)[O-] ZINC000575344711 386710490 /nfs/dbraw/zinc/71/04/90/386710490.db2.gz UHJZHHDEUUEURW-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN COC(=O)Cc1cc(F)c([N+](=O)[O-])c(C#N)c1 ZINC000575344722 386710680 /nfs/dbraw/zinc/71/06/80/386710680.db2.gz XSURHUOWULNDFB-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1c(OC)cc(C#N)cc1OC ZINC000575344424 386691341 /nfs/dbraw/zinc/69/13/41/386691341.db2.gz BIOMKILNWAKUQQ-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN COC(=O)Cc1cc(OC)c(C#N)cc1OC ZINC000575344443 386691365 /nfs/dbraw/zinc/69/13/65/386691365.db2.gz PCTBJAPVCGZEHZ-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN Cc1ccnc(N2C[C@@H](O)CC[C@@H]2C)c1C#N ZINC000399321251 386803619 /nfs/dbraw/zinc/80/36/19/386803619.db2.gz IQQFXTMFSFHGLI-QWRGUYRKSA-N 0 0 231.299 1.611 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(F)c1CO ZINC000575390035 386954777 /nfs/dbraw/zinc/95/47/77/386954777.db2.gz IMUULSXYYQDRLJ-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(C=O)c1F ZINC000575390024 386955003 /nfs/dbraw/zinc/95/50/03/386955003.db2.gz FYAQCTPFLSKFLA-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCc1cc(C#N)c(C=O)c(CC(=O)OC)c1 ZINC000575387780 386957208 /nfs/dbraw/zinc/95/72/08/386957208.db2.gz UJMVUEYOYLLRCL-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1cc(OC)c(C#N)cc1CC(=O)OC ZINC000575388016 386958578 /nfs/dbraw/zinc/95/85/78/386958578.db2.gz MIKMPFMJJXKGMU-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1C=O ZINC000575391210 386959000 /nfs/dbraw/zinc/95/90/00/386959000.db2.gz PBYLRMJETBPPBE-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCc1cc(C#N)c(OC)c(CC(=O)OC)c1 ZINC000575387955 386959237 /nfs/dbraw/zinc/95/92/37/386959237.db2.gz AJNYKSYCVMSXCR-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])c(C=O)cc1C#N ZINC000575390847 386960855 /nfs/dbraw/zinc/96/08/55/386960855.db2.gz FTPRMNOTAJOKKX-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)c1ccc(OC)c(C=O)c1C#N ZINC000575392736 386962455 /nfs/dbraw/zinc/96/24/55/386962455.db2.gz TZOUVRDJTXLYRK-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C)c1CO ZINC000575391117 386962579 /nfs/dbraw/zinc/96/25/79/386962579.db2.gz IGGACRCBPYKZMJ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1c(C=O)cc(C#N)cc1OC ZINC000575392570 386962653 /nfs/dbraw/zinc/96/26/53/386962653.db2.gz POWRIUKFWMKSMY-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)Cc1ccc(OC)c(C#N)c1C=O ZINC000575392458 386962679 /nfs/dbraw/zinc/96/26/79/386962679.db2.gz GCJPISFTJDOVLZ-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)Cc1ccc(C=O)c(OC)c1C#N ZINC000575392452 386966762 /nfs/dbraw/zinc/96/67/62/386966762.db2.gz DUJJMBAVLCHXBS-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)c1c(C#N)cc(OC)cc1[N+](=O)[O-] ZINC000575393708 386979410 /nfs/dbraw/zinc/97/94/10/386979410.db2.gz QMOAJXUWALFGFH-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(C)c1[N+](=O)[O-] ZINC000575394553 386998394 /nfs/dbraw/zinc/99/83/94/386998394.db2.gz IYEWUDJOMDYSDR-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1ccc(OC)c(C#N)c1F ZINC000575390389 386951919 /nfs/dbraw/zinc/95/19/19/386951919.db2.gz ICJVTCUENVZKRV-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN C[C@H]1COCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575461261 387031227 /nfs/dbraw/zinc/03/12/27/387031227.db2.gz SBWWVUBUKYGDIP-CABZTGNLSA-N 0 0 240.303 1.830 10 30 BDEERN C=C(C)CNc1nc(F)ncc1Cl ZINC000575462724 387033732 /nfs/dbraw/zinc/03/37/32/387033732.db2.gz RFLBKBHYLRLSJO-UHFFFAOYSA-N 0 0 201.632 1.679 10 30 BDEERN O=C(C#CBr)N[C@H]1C=CCC1 ZINC000575459780 387037121 /nfs/dbraw/zinc/03/71/21/387037121.db2.gz VNUOWYNKDOYHLA-ZETCQYMHSA-N 0 0 214.062 1.177 10 30 BDEERN C#Cc1nc(C(C)(C)C)nc(Cl)c1N ZINC000575434399 387058132 /nfs/dbraw/zinc/05/81/32/387058132.db2.gz UQMIWQFPKCHIAB-UHFFFAOYSA-N 0 0 209.680 1.991 10 30 BDEERN C#C[C@@H](NN)c1ccsc1Br ZINC000575582956 387061270 /nfs/dbraw/zinc/06/12/70/387061270.db2.gz WTLFYDNUBIDURH-ZCFIWIBFSA-N 0 0 231.118 1.648 10 30 BDEERN C[S@@](=O)/N=C/c1ccc(O)cc1F ZINC000575458524 387027352 /nfs/dbraw/zinc/02/73/52/387027352.db2.gz ZFOXJIFXPPOKMQ-ZQNFCJTASA-N 0 0 201.222 1.244 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCC(=O)N1CCCCC1 ZINC000228815423 387120293 /nfs/dbraw/zinc/12/02/93/387120293.db2.gz GAUNPACVKLFRGA-VXGBXAGGSA-N 0 0 235.331 1.281 10 30 BDEERN N#CCC(=O)[C@H]1CCCN(c2ccccc2)C1=O ZINC000536950883 387161814 /nfs/dbraw/zinc/16/18/14/387161814.db2.gz MVKFYEVFKJYJMT-GFCCVEGCSA-N 0 0 242.278 1.912 10 30 BDEERN C[C@H]1COC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575481410 387188476 /nfs/dbraw/zinc/18/84/76/387188476.db2.gz OKYCSWOJXIYTMS-GZMMTYOYSA-N 0 0 226.276 1.440 10 30 BDEERN C[C@@H](COCc1ccccc1)NC(=O)CC#N ZINC000187372442 387191716 /nfs/dbraw/zinc/19/17/16/387191716.db2.gz OJBUWBQJEFTYDA-NSHDSACASA-N 0 0 232.283 1.622 10 30 BDEERN Cc1nnc(NC[C@@H]2CCC[C@@H]2O)c(C#N)c1C ZINC000089170143 387229760 /nfs/dbraw/zinc/22/97/60/387229760.db2.gz RRENQYVFVRCGEU-JQWIXIFHSA-N 0 0 246.314 1.538 10 30 BDEERN Cc1cc(C)n(CC(=O)N[C@@H]2CCC[C@H]2C#N)n1 ZINC000336412565 387240268 /nfs/dbraw/zinc/24/02/68/387240268.db2.gz GOUBJUOBYDYYKP-NWDGAFQWSA-N 0 0 246.314 1.308 10 30 BDEERN CCC/C=C/C=CC1=C(CO)C(=O)C[C@H](O)C1 ZINC000514288086 387276891 /nfs/dbraw/zinc/27/68/91/387276891.db2.gz NNWBUNVAMQMMPW-RKOMOGNESA-N 0 0 236.311 1.912 10 30 BDEERN O/N=C/[C@@H]1C[C@@H]1c1ccc2c(c1)OCO2 ZINC000575602695 387372498 /nfs/dbraw/zinc/37/24/98/387372498.db2.gz SQKNHYHQTUHRTR-FBOWQJMOSA-N 0 0 205.213 1.979 10 30 BDEERN O/N=C/[C@H]1C[C@H]1c1ccc2c(c1)OCO2 ZINC000575602696 387373816 /nfs/dbraw/zinc/37/38/16/387373816.db2.gz SQKNHYHQTUHRTR-RCJJRIGNSA-N 0 0 205.213 1.979 10 30 BDEERN N#CCc1cc(N)c(O)cc1OC(F)F ZINC000575718077 387423342 /nfs/dbraw/zinc/42/33/42/387423342.db2.gz YDYVDPHLSLDKMA-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CCOc1cc(CC#N)c(N)cc1[N+](=O)[O-] ZINC000575718661 387426062 /nfs/dbraw/zinc/42/60/62/387426062.db2.gz WGEQOSDUFGWPJV-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN N#CCc1cc(N)c([N+](=O)[O-])cc1Cl ZINC000575715954 387430594 /nfs/dbraw/zinc/43/05/94/387430594.db2.gz AOINPVUNXYJKGE-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1c(N)cc(O)cc1OC(F)F ZINC000575716378 387431914 /nfs/dbraw/zinc/43/19/14/387431914.db2.gz CTBXAOACSOOUKW-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN COc1cc(CC#N)cc([N+](=O)[O-])c1N ZINC000575716732 387433101 /nfs/dbraw/zinc/43/31/01/387433101.db2.gz LBSNYTPDXLZNHS-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN COc1ccc(N)c(CC#N)c1OC(F)F ZINC000575716728 387433455 /nfs/dbraw/zinc/43/34/55/387433455.db2.gz IGXKIJFFZATMMN-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1cc(N)cc(Cl)c1[N+](=O)[O-] ZINC000575716685 387433529 /nfs/dbraw/zinc/43/35/29/387433529.db2.gz VBDGOTCWBLFTSK-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN Cc1nc(N2C[C@@H](O)CC[C@@H]2C)ccc1C#N ZINC000399331836 387441832 /nfs/dbraw/zinc/44/18/32/387441832.db2.gz OYDWMALUZWVLLD-CABZTGNLSA-N 0 0 231.299 1.611 10 30 BDEERN N#Cc1c(N)cc(N)cc1C(F)(F)F ZINC000575723424 387446782 /nfs/dbraw/zinc/44/67/82/387446782.db2.gz ULJSADGULKGMEM-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN COC[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000103357581 387399470 /nfs/dbraw/zinc/39/94/70/387399470.db2.gz KZJKQTAWNFSNBH-VIFPVBQESA-N 0 0 218.256 1.779 10 30 BDEERN COC(=O)N1CCCC2=C1C(=O)C[C@H]2C ZINC000584659409 387505720 /nfs/dbraw/zinc/50/57/20/387505720.db2.gz NZAQFFYTLNLNJF-SSDOTTSWSA-N 0 0 209.245 1.712 10 30 BDEERN N/C(=N/O)c1ccc(O)cc1Br ZINC000228239301 387527293 /nfs/dbraw/zinc/52/72/93/387527293.db2.gz JULPHSNEVKQRDH-UHFFFAOYSA-N 0 0 231.049 1.249 10 30 BDEERN CC(C)(C)OC(=O)NCC[C@@H](C#N)NC1CC1 ZINC000226215080 387549399 /nfs/dbraw/zinc/54/93/99/387549399.db2.gz KUUDVUGRQJDQMY-JTQLQIEISA-N 0 0 239.319 1.545 10 30 BDEERN C#C[C@@H](C)Nc1ccc(Br)nn1 ZINC000575558288 387695757 /nfs/dbraw/zinc/69/57/57/387695757.db2.gz MIFKHKRCNHBBLJ-ZCFIWIBFSA-N 0 0 226.077 1.095 10 30 BDEERN C[C@H]1CC(F)(F)CCN1C(=O)CS ZINC000575570539 387738279 /nfs/dbraw/zinc/73/82/79/387738279.db2.gz UTCQNEPOZYVNHQ-LURJTMIESA-N 0 0 209.261 1.562 10 30 BDEERN C[C@H](C#N)C(=O)N[C@@H]1CCOc2ccccc21 ZINC000051987851 387801825 /nfs/dbraw/zinc/80/18/25/387801825.db2.gz QPEIMGMLRVOJCM-MWLCHTKSSA-N 0 0 230.267 1.786 10 30 BDEERN C=C(Cl)CN1CCC[C@H](n2cncn2)C1 ZINC000171635400 387829307 /nfs/dbraw/zinc/82/93/07/387829307.db2.gz HMUKBNXQDIEANS-JTQLQIEISA-N 0 0 226.711 1.668 10 30 BDEERN Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061888747 387848716 /nfs/dbraw/zinc/84/87/16/387848716.db2.gz MNDOZNVAPMDQKT-GHMZBOCLSA-N 0 0 246.314 1.459 10 30 BDEERN N#Cc1nccc(OC(F)(F)F)c1C=O ZINC000238537537 387872695 /nfs/dbraw/zinc/87/26/95/387872695.db2.gz IKMRXNUAFBIUDB-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@H]1CCCc2cccnc21 ZINC000194805212 387898467 /nfs/dbraw/zinc/89/84/67/387898467.db2.gz QDKVLPPWLGJTBU-NEPJUHHUSA-N 0 0 243.310 1.920 10 30 BDEERN CCOc1cc(CC#N)cc([N+](=O)[O-])c1C#N ZINC000575647444 387882476 /nfs/dbraw/zinc/88/24/76/387882476.db2.gz HWCIAIRWNKFUFE-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN N#CCc1cc(C#N)cc([N+](=O)[O-])c1F ZINC000575649174 387886567 /nfs/dbraw/zinc/88/65/67/387886567.db2.gz SPQHBJBZMYVQPK-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN Cc1csc([C@@H]2CN(CC#N)CCO2)n1 ZINC000195388776 387913072 /nfs/dbraw/zinc/91/30/72/387913072.db2.gz PLLYPHRNHOGVAU-VIFPVBQESA-N 0 0 223.301 1.348 10 30 BDEERN COc1nc(OC(F)(F)F)ccc1C#N ZINC000238396512 388020679 /nfs/dbraw/zinc/02/06/79/388020679.db2.gz IEJWCVNCFBMXJD-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN Cc1cc(C(=O)NC2=CC(=O)CCC2)no1 ZINC000073297535 177774135 /nfs/dbraw/zinc/77/41/35/177774135.db2.gz VNBUHXSWDWFODL-UHFFFAOYSA-N 0 0 220.228 1.350 10 30 BDEERN C/C(=N/NC(=S)NC(C)C)c1ccc[nH]1 ZINC000056696254 388351580 /nfs/dbraw/zinc/35/15/80/388351580.db2.gz SQPYRRHGFDBOHY-JYRVWZFOSA-N 0 0 224.333 1.611 10 30 BDEERN COC(=O)CCC(=O)ON=C(C)c1ccccc1 ZINC000254844576 388377859 /nfs/dbraw/zinc/37/78/59/388377859.db2.gz BHUNSLMNXNMUSX-UHFFFAOYSA-N 0 0 249.266 1.907 10 30 BDEERN Cc1csc(CN(C)c2cnc(C#N)cn2)n1 ZINC000133403980 388385041 /nfs/dbraw/zinc/38/50/41/388385041.db2.gz HWAKRHKEDSHTNS-UHFFFAOYSA-N 0 0 245.311 1.750 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)NCC(C)(C)CC#N ZINC000315513321 256745625 /nfs/dbraw/zinc/74/56/25/256745625.db2.gz ZNFBMPMDWVXERX-ZJUUUORDSA-N 0 0 224.304 1.467 10 30 BDEERN CCc1c(C=O)cc(C#N)cc1CC(=O)OC ZINC000575387754 388472405 /nfs/dbraw/zinc/47/24/05/388472405.db2.gz RXLFPLFVWTUYTK-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CC[C@H](Nc1ccc(C#N)c([N+](=O)[O-])c1)C(N)=O ZINC000357759271 388617275 /nfs/dbraw/zinc/61/72/75/388617275.db2.gz JFACGOJYEUZCIC-VIFPVBQESA-N 0 0 248.242 1.142 10 30 BDEERN CCOC(=O)c1c(C)cc([N+](=O)[O-])cc1C#N ZINC000575394603 388609195 /nfs/dbraw/zinc/60/91/95/388609195.db2.gz MPLSFVGEMYTZEX-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN COc1cc(C(C)(C)CO)ccc1C#N ZINC000113485078 388674864 /nfs/dbraw/zinc/67/48/64/388674864.db2.gz GTGURPVLQUHXGE-UHFFFAOYSA-N 0 0 205.257 1.837 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1CCN[C@H](C#N)C1 ZINC000096102539 388808131 /nfs/dbraw/zinc/80/81/31/388808131.db2.gz PYXOJLZQAZSKFM-BDAKNGLRSA-N 0 0 225.292 1.155 10 30 BDEERN C[C@@H](CNc1ncccc1C#N)[S@@](C)=O ZINC000125452553 388787171 /nfs/dbraw/zinc/78/71/71/388787171.db2.gz XYKHICZKMMPALP-AYVTZFPOSA-N 0 0 223.301 1.132 10 30 BDEERN Cc1cc(-c2cccc(C#N)n2)nc(N)n1 ZINC000072204234 177686099 /nfs/dbraw/zinc/68/60/99/177686099.db2.gz HVJCOIXSTOPFPN-UHFFFAOYSA-N 0 0 211.228 1.301 10 30 BDEERN CC[C@@]1(C)CN(c2nccc(C#N)n2)CCO1 ZINC000294827050 132219478 /nfs/dbraw/zinc/21/94/78/132219478.db2.gz AHDXWQTUOJJWFY-LBPRGKRZSA-N 0 0 232.287 1.354 10 30 BDEERN C[C@H]1C[C@H](C)CN(c2ncccc2/C(N)=N/O)C1 ZINC000019485833 132325365 /nfs/dbraw/zinc/32/53/65/132325365.db2.gz VKDGMZJMTRZQMD-UWVGGRQHSA-N 0 0 248.330 1.658 10 30 BDEERN N#Cc1ccc(N2CCSCC2)c(N)c1 ZINC000035674263 132339043 /nfs/dbraw/zinc/33/90/43/132339043.db2.gz GYTWNSRQFGJAQP-UHFFFAOYSA-N 0 0 219.313 1.694 10 30 BDEERN C[C@@H]1COCCN1c1ccccc1/C(N)=N/O ZINC000035776232 132339294 /nfs/dbraw/zinc/33/92/94/132339294.db2.gz GAATZLIQAITNMN-SECBINFHSA-N 0 0 235.287 1.006 10 30 BDEERN N#CCN1CCSc2ccc(N)cc21 ZINC000038051454 132346145 /nfs/dbraw/zinc/34/61/45/132346145.db2.gz XXTXOBVTLSOFGY-UHFFFAOYSA-N 0 0 205.286 1.704 10 30 BDEERN N#Cc1ccnc(N2CCCC[C@@H]2CO)c1 ZINC000040452794 132347842 /nfs/dbraw/zinc/34/78/42/132347842.db2.gz AJJLKSPAQREEBO-LLVKDONJSA-N 0 0 217.272 1.304 10 30 BDEERN CNC(=O)[C@H]1CCCCN1c1ccc(C#N)cn1 ZINC000042424981 132351706 /nfs/dbraw/zinc/35/17/06/132351706.db2.gz SVRRLDRWTFQMLB-LLVKDONJSA-N 0 0 244.298 1.058 10 30 BDEERN C[C@H](C/C(N)=N/O)N1CCCc2ccccc21 ZINC000048257820 132355328 /nfs/dbraw/zinc/35/53/28/132355328.db2.gz WRZFYBSODNEZNB-SNVBAGLBSA-N 0 0 233.315 1.964 10 30 BDEERN CCCc1cc(N2CCC[C@@H](C=O)C2)ncn1 ZINC000054268877 132363975 /nfs/dbraw/zinc/36/39/75/132363975.db2.gz TWZVSBNPVAMMBV-LLVKDONJSA-N 0 0 233.315 1.844 10 30 BDEERN O=C[C@@H]1CCCN(c2ccncc2[N+](=O)[O-])C1 ZINC000054268694 132364113 /nfs/dbraw/zinc/36/41/13/132364113.db2.gz VTOIOAYTDOMRJQ-SECBINFHSA-N 0 0 235.243 1.405 10 30 BDEERN CC(=O)[C@@H]1CCCCN1c1ccnc(C#N)c1 ZINC000104429509 132436247 /nfs/dbraw/zinc/43/62/47/132436247.db2.gz ILHLUAIPOBPVHC-ZDUSSCGKSA-N 0 0 229.283 1.901 10 30 BDEERN C[C@@H]1C[C@@H](C)CN(c2nccc(C#N)n2)C1 ZINC000231896123 132455852 /nfs/dbraw/zinc/45/58/52/132455852.db2.gz PNEPMLYTPQXZPC-NXEZZACHSA-N 0 0 216.288 1.831 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)[C@@H](C)[C@H](C)O1 ZINC000408456242 133497773 /nfs/dbraw/zinc/49/77/73/133497773.db2.gz HCTBEOQBSDDRRQ-UTLUCORTSA-N 0 0 232.287 1.350 10 30 BDEERN CC(=O)c1c[nH]c(C(=O)N[C@@H]2CCC[C@H]2C#N)c1 ZINC000336027007 134057190 /nfs/dbraw/zinc/05/71/90/134057190.db2.gz CYDXTOCWSGSIMW-GXSJLCMTSA-N 0 0 245.282 1.639 10 30 BDEERN C=C1CCN(S(=O)(=O)CC(F)(F)F)CC1 ZINC000336539214 134149111 /nfs/dbraw/zinc/14/91/11/134149111.db2.gz FQXMFZGAUDZCIY-UHFFFAOYSA-N 0 0 243.250 1.531 10 30 BDEERN C[C@@H]1c2ccccc2O[C@@H]1C(=O)NCC#N ZINC000117777381 134221518 /nfs/dbraw/zinc/22/15/18/134221518.db2.gz XINXILZHEUGWOI-KCJUWKMLSA-N 0 0 216.240 1.191 10 30 BDEERN CCCCOC[C@H](O)CN(C)C[C@H](C)C#N ZINC000300229192 134227694 /nfs/dbraw/zinc/22/76/94/134227694.db2.gz RBBYKMGNWCZDDJ-VXGBXAGGSA-N 0 0 228.336 1.255 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N1CCO[C@H](C#N)C1 ZINC000300240393 134228198 /nfs/dbraw/zinc/22/81/98/134228198.db2.gz LWSPXKKXFMUUFE-GMTAPVOTSA-N 0 0 222.288 1.174 10 30 BDEERN C=C(C)CN(C)C(=O)[C@H]1CCCn2ccnc21 ZINC000180464869 134327679 /nfs/dbraw/zinc/32/76/79/134327679.db2.gz NTYCMJAUABCYRW-NSHDSACASA-N 0 0 233.315 1.795 10 30 BDEERN Cc1nc(C)n(C[C@H]2CCCN([C@@H](C)C#N)C2)n1 ZINC000181849870 134339970 /nfs/dbraw/zinc/33/99/70/134339970.db2.gz NVPMIVAVSQMGGR-GWCFXTLKSA-N 0 0 247.346 1.519 10 30 BDEERN Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000225121020 134351101 /nfs/dbraw/zinc/35/11/01/134351101.db2.gz RGZSJZNGYBDLKX-MWLCHTKSSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1cccc2c1OCC[C@@H]2NC(=O)CC#N ZINC000188103485 134493015 /nfs/dbraw/zinc/49/30/15/134493015.db2.gz FMNMKGWOZJMHKA-NSHDSACASA-N 0 0 230.267 1.849 10 30 BDEERN C#CCOCCC(=O)N[C@H]1COc2ccccc21 ZINC000124591434 134606950 /nfs/dbraw/zinc/60/69/50/134606950.db2.gz GKPHHJNUEKEHQU-LBPRGKRZSA-N 0 0 245.278 1.276 10 30 BDEERN N#C[C@H]1CCC[C@H]1Nc1ccnc(C2CC2)n1 ZINC000408328719 134724457 /nfs/dbraw/zinc/72/44/57/134724457.db2.gz KJJBXTMVBJBVBT-GHMZBOCLSA-N 0 0 228.299 1.880 10 30 BDEERN Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2C#N)cn1 ZINC000061889197 134804455 /nfs/dbraw/zinc/80/44/55/134804455.db2.gz BRRPEQQNQGJESE-CMPLNLGQSA-N 0 0 229.283 1.812 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1Oc2ccccc2[C@@H]1C ZINC000246809022 134962962 /nfs/dbraw/zinc/96/29/62/134962962.db2.gz ZMEBWMDYPDCLGZ-OPQQBVKSSA-N 0 0 244.294 1.969 10 30 BDEERN C[C@@H](C#N)N1CCN(C(=O)C(C)(C)C)CC1 ZINC000070994976 135017440 /nfs/dbraw/zinc/01/74/40/135017440.db2.gz SPGCANKRGZZHRH-JTQLQIEISA-N 0 0 223.320 1.089 10 30 BDEERN COC(=O)[C@H](CC(C)C)N[C@H]1CCC[C@H]1C#N ZINC000251447000 135069783 /nfs/dbraw/zinc/06/97/83/135069783.db2.gz WNVPUKXXEIQHLR-SRVKXCTJSA-N 0 0 238.331 1.856 10 30 BDEERN C=CCS(=O)(=O)N(C)CCCSC ZINC000280486456 135369251 /nfs/dbraw/zinc/36/92/51/135369251.db2.gz ARMASBXFNGJDLF-UHFFFAOYSA-N 0 0 223.363 1.187 10 30 BDEERN CC1(C(=O)N[C@H]2CCC[C@@H]2C#N)CCC1 ZINC000334865032 135827069 /nfs/dbraw/zinc/82/70/69/135827069.db2.gz PQRHSPULKIVMRM-ZJUUUORDSA-N 0 0 206.289 1.985 10 30 BDEERN C[C@H]1CC(C)(C)CN1S(=O)(=O)CCC#N ZINC000334915330 135840771 /nfs/dbraw/zinc/84/07/71/135840771.db2.gz FSNHXTGNWLENKU-VIFPVBQESA-N 0 0 230.333 1.350 10 30 BDEERN C[C@@H](C#N)[C@H](O)c1cc(Br)nn1C ZINC000575597930 398015630 /nfs/dbraw/zinc/01/56/30/398015630.db2.gz NTIDUOUBEVLWHX-XNCJUZBTSA-N 0 0 244.092 1.376 10 30 BDEERN C=CCOc1nc(Cl)ncc1OC ZINC000118903504 397975546 /nfs/dbraw/zinc/97/55/46/397975546.db2.gz YMJCARSIGAANCF-UHFFFAOYSA-N 0 0 200.625 1.703 10 30 BDEERN CC(=O)O[C@@H]1C[C@@H](C)C2=C(CCC2=O)O1 ZINC000584658750 398082452 /nfs/dbraw/zinc/08/24/52/398082452.db2.gz NAWSMPIFGDHCIM-LDWIPMOCSA-N 0 0 210.229 1.549 10 30 BDEERN C#CCCCn1cnc2c1nc(N)nc2Cl ZINC000584639673 398084063 /nfs/dbraw/zinc/08/40/63/398084063.db2.gz MFWUDABIMBXEMV-UHFFFAOYSA-N 0 0 235.678 1.306 10 30 BDEERN C=C(Br)CNc1cc(C)nc(F)n1 ZINC000575490219 398053809 /nfs/dbraw/zinc/05/38/09/398053809.db2.gz ZMDZSTSAWUQPKE-UHFFFAOYSA-N 0 0 246.083 1.667 10 30 BDEERN C[C@H]1N(C(=O)OC(C)(C)C)CCC[C@@]1(N)C#N ZINC000260716696 398103670 /nfs/dbraw/zinc/10/36/70/398103670.db2.gz JZVAAVYNKNHCTF-BXKDBHETSA-N 0 0 239.319 1.627 10 30 BDEERN C=CCN(CC(=O)OC)c1ccccc1 ZINC000219789289 398105711 /nfs/dbraw/zinc/10/57/11/398105711.db2.gz OEPWWODISOMKFK-UHFFFAOYSA-N 0 0 205.257 1.852 10 30 BDEERN Cc1n[nH]c(C)c1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892014 398107557 /nfs/dbraw/zinc/10/75/57/398107557.db2.gz SKLFUJMQCSQSDG-ZYHUDNBSSA-N 0 0 218.304 1.808 10 30 BDEERN C=C[C@H](C(=O)[O-])N(C)Cc1ccoc1C ZINC000301047345 487571885 /nfs/dbraw/zinc/57/18/85/487571885.db2.gz PJWJTGDNFNJDDN-SNVBAGLBSA-N 0 0 209.245 1.659 10 30 BDEERN N#Cc1ccc(NCC2CC(O)C2)cc1 ZINC000084448579 322913531 /nfs/dbraw/zinc/91/35/31/322913531.db2.gz LOQBWJFNBCDLHE-UHFFFAOYSA-N 0 0 202.257 1.741 10 30 BDEERN CC(C)S(=O)(=O)Cc1cccc(C#N)c1 ZINC000058239160 167318696 /nfs/dbraw/zinc/31/86/96/167318696.db2.gz DSEWYNCZHJIATC-UHFFFAOYSA-N 0 0 223.297 1.881 10 30 BDEERN C#CC(=O)Nc1cccc(OCC(=O)OCC)c1 ZINC000038087094 166108456 /nfs/dbraw/zinc/10/84/56/166108456.db2.gz RYZBKHBRANFSSA-UHFFFAOYSA-N 0 0 247.250 1.200 10 30 BDEERN C#CCN[C@@](C)(CCc1ccccc1)C(=O)OC ZINC000051964333 166190907 /nfs/dbraw/zinc/19/09/07/166190907.db2.gz AKZHNARXLGHNAF-HNNXBMFYSA-N 0 0 245.322 1.774 10 30 BDEERN C#CCN[C@@](C)(C#N)Cc1ccccc1OC ZINC000051963140 166191314 /nfs/dbraw/zinc/19/13/14/166191314.db2.gz RPQGHRZPDXEDFO-CQSZACIVSA-N 0 0 228.295 1.743 10 30 BDEERN C#CCN[C@@H](C(=O)OC)c1cc(F)ccc1F ZINC000051963941 166191376 /nfs/dbraw/zinc/19/13/76/166191376.db2.gz MYYQVNYJCHFKHU-LLVKDONJSA-N 0 0 239.221 1.402 10 30 BDEERN C#CCN[C@@H](C(=O)OCC)c1ccccc1OC ZINC000051965093 166191430 /nfs/dbraw/zinc/19/14/30/166191430.db2.gz JLLAJOBBEHMODQ-CYBMUJFWSA-N 0 0 247.294 1.522 10 30 BDEERN C#CCN[C@H](C#N)c1ccc(F)c(F)c1 ZINC000051962621 166192962 /nfs/dbraw/zinc/19/29/62/166192962.db2.gz ATWATHMJCKGSGO-LLVKDONJSA-N 0 0 206.195 1.752 10 30 BDEERN C=CCN(CC=C)C(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240427 166330812 /nfs/dbraw/zinc/33/08/12/166330812.db2.gz MNNAGYAXJDAQNM-SNVBAGLBSA-N 0 0 246.314 1.110 10 30 BDEERN C=CCN(CC=C)c1c(C=O)c(C)nn1C ZINC000034956986 166337649 /nfs/dbraw/zinc/33/76/49/166337649.db2.gz OMJDWAUWQHCKJM-UHFFFAOYSA-N 0 0 219.288 1.719 10 30 BDEERN C=CCN1c2ccc(F)cc2[C@H](N)C1=O ZINC000100236581 166350556 /nfs/dbraw/zinc/35/05/56/166350556.db2.gz OCQMIBBOILXIQK-JTQLQIEISA-N 0 0 206.220 1.358 10 30 BDEERN C=CCNC(=O)CCOc1ccc(N)cc1 ZINC000040308697 166363517 /nfs/dbraw/zinc/36/35/17/166363517.db2.gz FNEUYGHFAFGTGA-UHFFFAOYSA-N 0 0 220.272 1.340 10 30 BDEERN C=CCNC(=O)[C@H](C)N(CCC#N)C(C)C ZINC000042530617 166387712 /nfs/dbraw/zinc/38/77/12/166387712.db2.gz KSKGGRKPEWGAAO-NSHDSACASA-N 0 0 223.320 1.301 10 30 BDEERN C=CCNc1nc2c(cnn2C)c(NCC)n1 ZINC000021929901 166410792 /nfs/dbraw/zinc/41/07/92/166410792.db2.gz UVVMQGFESKPZFU-UHFFFAOYSA-N 0 0 232.291 1.393 10 30 BDEERN CC(C)N[C@H](C#N)c1ccc(O)c(O)c1 ZINC000034973852 167137389 /nfs/dbraw/zinc/13/73/89/167137389.db2.gz ZYKSYHHJOLXERK-SECBINFHSA-N 0 0 206.245 1.660 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N(C)Cc1cscn1 ZINC000044827695 167340256 /nfs/dbraw/zinc/34/02/56/167340256.db2.gz BNRAHOZBRRVUAA-SNVBAGLBSA-N 0 0 237.328 1.897 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N1CCO[C@H](C)C1 ZINC000044808956 167341000 /nfs/dbraw/zinc/34/10/00/167341000.db2.gz DKWBRZUURHRLCN-NXEZZACHSA-N 0 0 210.277 1.029 10 30 BDEERN CC(C)n1ccnc(N(C)[C@H](C)CC#N)c1=O ZINC000063096060 167770201 /nfs/dbraw/zinc/77/02/01/167770201.db2.gz CPFUGJWWRJPAOR-SNVBAGLBSA-N 0 0 234.303 1.563 10 30 BDEERN COc1cc(C#N)cnc1OC(F)(F)F ZINC000238330962 411294792 /nfs/dbraw/zinc/29/47/92/411294792.db2.gz JWEJOMWWFKXXEF-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN CCC(C#N)(CC)NC(=O)c1ccc(C#N)cn1 ZINC000104222493 168260074 /nfs/dbraw/zinc/26/00/74/168260074.db2.gz SMJMPCHSIVDFBJ-UHFFFAOYSA-N 0 0 242.282 1.765 10 30 BDEERN CCN(CCO)c1nc2c(cc1C#N)CCCC2 ZINC000049956992 169860706 /nfs/dbraw/zinc/86/07/06/169860706.db2.gz PRSDRLXZRYIKQO-UHFFFAOYSA-N 0 0 245.326 1.651 10 30 BDEERN CCN(C[C@@H](C)C#N)c1cc(C(N)=O)ccc1N ZINC000103954638 169878914 /nfs/dbraw/zinc/87/89/14/169878914.db2.gz IABDMIWGOPSBKT-VIFPVBQESA-N 0 0 246.314 1.354 10 30 BDEERN CCNC(=O)CCNc1ccc(F)c(C#N)c1 ZINC000051759373 170052856 /nfs/dbraw/zinc/05/28/56/170052856.db2.gz OAISARVWUHQMID-UHFFFAOYSA-N 0 0 235.262 1.635 10 30 BDEERN CCNC(=O)Nc1ccc(C#CCCO)cc1 ZINC000037551804 170084629 /nfs/dbraw/zinc/08/46/29/170084629.db2.gz IUKGWFBPJDIFGK-UHFFFAOYSA-N 0 0 232.283 1.562 10 30 BDEERN CCNC(=O)[C@H](C)NCc1cc(C#N)ccc1F ZINC000049202303 170095021 /nfs/dbraw/zinc/09/50/21/170095021.db2.gz SPPLWYHCDYNFMI-VIFPVBQESA-N 0 0 249.289 1.312 10 30 BDEERN CCNC(=O)c1cc(C#CCCO)ccc1F ZINC000037568604 170100135 /nfs/dbraw/zinc/10/01/35/170100135.db2.gz KDFQWFHOQSPEQZ-UHFFFAOYSA-N 0 0 235.258 1.309 10 30 BDEERN CCNC1=C([N+](=O)[O-])C(=O)c2ccccc2C1=O ZINC000100257773 170108407 /nfs/dbraw/zinc/10/84/07/170108407.db2.gz SKQCPZVJPXGSQA-UHFFFAOYSA-N 0 0 246.222 1.163 10 30 BDEERN CCN[C@@H](C#N)c1ccc(OC)cc1OC ZINC000020175954 170137720 /nfs/dbraw/zinc/13/77/20/170137720.db2.gz FXKDPWSXNPPODW-NSHDSACASA-N 0 0 220.272 1.878 10 30 BDEERN CCN[C@@H](C#N)c1ccc(NC(C)=O)cc1 ZINC000020379212 170138464 /nfs/dbraw/zinc/13/84/64/170138464.db2.gz NNJUSULBJXDPAU-LBPRGKRZSA-N 0 0 217.272 1.819 10 30 BDEERN CCOC(=O)CC/C(=N\O)c1cccnc1 ZINC000035644494 170197949 /nfs/dbraw/zinc/19/79/49/170197949.db2.gz GKSBRLHWUSPCQF-JLHYYAGUSA-N 0 0 222.244 1.603 10 30 in-vitro BDEERN CCOC(=O)[C@@H]1C(=O)O[C@](C)(CC)[C@@H]1C#N ZINC000005164750 170257322 /nfs/dbraw/zinc/25/73/22/170257322.db2.gz VKSAXPHYTIKLDK-SOCHQFKDSA-N 0 0 225.244 1.031 10 30 BDEERN CCOC(=O)[C@H](C#N)c1ncccc1C ZINC000091369071 170263816 /nfs/dbraw/zinc/26/38/16/170263816.db2.gz IHVZCDKHTDIMDO-SECBINFHSA-N 0 0 204.229 1.560 10 30 BDEERN CCOC(=O)[C@H](C#N)c1ccccc1C#N ZINC000075623486 170264019 /nfs/dbraw/zinc/26/40/19/170264019.db2.gz RZCYXJJZVNFIHF-LLVKDONJSA-N 0 0 214.224 1.729 10 30 BDEERN CCOC(=O)[C@H](C)NCc1ccccc1C#N ZINC000049372770 170268730 /nfs/dbraw/zinc/26/87/30/170268730.db2.gz UYOSEXMUVWJOSI-JTQLQIEISA-N 0 0 232.283 1.599 10 30 BDEERN CCOC(=O)c1[nH]c(C#N)c(CC)c1C ZINC000000133453 170286631 /nfs/dbraw/zinc/28/66/31/170286631.db2.gz MJHKPGQZPOSGEH-UHFFFAOYSA-N 0 0 206.245 1.934 10 30 BDEERN CCOC(=O)c1ccc(CC#N)c([N+](=O)[O-])c1 ZINC000095496297 170295362 /nfs/dbraw/zinc/29/53/62/170295362.db2.gz IKJLKKKMGJLLOT-UHFFFAOYSA-N 0 0 234.211 1.838 10 30 BDEERN CCOCC(=O)Nc1cccc(/C(C)=N/O)c1 ZINC000020252662 170348848 /nfs/dbraw/zinc/34/88/48/170348848.db2.gz GYRLQUBMAYDCQI-NTEUORMPSA-N 0 0 236.271 1.860 10 30 BDEERN CCOCC(=O)Nc1ccccc1C#CCCO ZINC000037549805 170349049 /nfs/dbraw/zinc/34/90/49/170349049.db2.gz XTBVVSGDVYJEQC-UHFFFAOYSA-N 0 0 247.294 1.396 10 30 BDEERN CCOc1ccccc1N1C[C@@H](C#N)CC1=O ZINC000033434105 170594367 /nfs/dbraw/zinc/59/43/67/170594367.db2.gz VVWCMEOYENUQKR-SNVBAGLBSA-N 0 0 230.267 1.962 10 30 BDEERN C=CCS(=O)(=O)N(C)CCC1CCC1 ZINC000664029877 411820704 /nfs/dbraw/zinc/82/07/04/411820704.db2.gz PNXOJOMNDGKVGL-UHFFFAOYSA-N 0 0 217.334 1.624 10 30 BDEERN CC[C@@H](C)N(CCOC)c1nccnc1C#N ZINC000054379386 170731316 /nfs/dbraw/zinc/73/13/16/170731316.db2.gz ILJGWVALRPUKDK-SNVBAGLBSA-N 0 0 234.303 1.600 10 30 BDEERN CC[C@H](C)C(=O)NCc1ccccc1C#CC[NH3+] ZINC000049586424 171252004 /nfs/dbraw/zinc/25/20/04/171252004.db2.gz SDVKDABWFBLWPQ-LBPRGKRZSA-N 0 0 244.338 1.659 10 30 BDEERN CC[C@H](C)C(=O)Nc1cccc(C#CCO)n1 ZINC000037549550 171255673 /nfs/dbraw/zinc/25/56/73/171255673.db2.gz SLWLLQNHGZXNQY-JTQLQIEISA-N 0 0 232.283 1.410 10 30 BDEERN CC[C@H](C)NC(=O)[C@H](C)N(C)[C@@H](C)C#N ZINC000045143720 171333506 /nfs/dbraw/zinc/33/35/06/171333506.db2.gz ANXNBCBDJHHSLV-GUBZILKMSA-N 0 0 211.309 1.133 10 30 BDEERN CC[C@H](Nc1cccc(C#N)c1)C(N)=O ZINC000061676454 171551412 /nfs/dbraw/zinc/55/14/12/171551412.db2.gz QKHMAOOKSARMST-JTQLQIEISA-N 0 0 203.245 1.234 10 30 BDEERN CCc1cc(N(CC)CC/C(N)=N/O)ncn1 ZINC000042453317 171760888 /nfs/dbraw/zinc/76/08/88/171760888.db2.gz FPXZFSCAKIFJMF-UHFFFAOYSA-N 0 0 237.307 1.002 10 30 BDEERN CCc1nccn1Cc1ccc(C#CCO)cc1 ZINC000049619712 172026702 /nfs/dbraw/zinc/02/67/02/172026702.db2.gz ZRTYNSRMUGWDAO-UHFFFAOYSA-N 0 0 240.306 1.838 10 30 BDEERN CCC1N=NC(=S)N1N=Cc1ccco1 ZINC000033312329 172062185 /nfs/dbraw/zinc/06/21/85/172062185.db2.gz DPNXKQAHRFPKPW-POHAHGRESA-N 0 0 222.273 1.604 10 30 BDEERN CN(C)C1=C([N+](=O)[O-])C(=O)c2ccccc2C1=O ZINC000096336943 172405018 /nfs/dbraw/zinc/40/50/18/172405018.db2.gz ULJOWXXAOZHEFG-UHFFFAOYSA-N 0 0 246.222 1.116 10 30 BDEERN CN(CC1CCCC1)c1ncccc1/C(N)=N/O ZINC000104356700 172659627 /nfs/dbraw/zinc/65/96/27/172659627.db2.gz CAGJUKHMVGTMPX-UHFFFAOYSA-N 0 0 248.330 1.803 10 30 BDEERN CN(Cc1cc(C#CCO)cs1)C(=O)C1CC1 ZINC000042400876 172838135 /nfs/dbraw/zinc/83/81/35/172838135.db2.gz AARWESRUUNNZOK-UHFFFAOYSA-N 0 0 249.335 1.460 10 30 BDEERN CN(Cc1cccnc1)c1ncc(N)cc1C#N ZINC000037759126 172887023 /nfs/dbraw/zinc/88/70/23/172887023.db2.gz PWBVGNJZSYINIM-UHFFFAOYSA-N 0 0 239.282 1.567 10 30 BDEERN CNC(=O)[C@H](Nc1ccc(C#N)nc1)C(C)C ZINC000301803132 173305413 /nfs/dbraw/zinc/30/54/13/173305413.db2.gz WXHKRBVRNNFLSN-LLVKDONJSA-N 0 0 232.287 1.136 10 30 BDEERN COC1=C[C@H](/C=N\O)[C@](Cl)(OC)C=C1 ZINC000100293310 174014437 /nfs/dbraw/zinc/01/44/37/174014437.db2.gz PTRFXBFONBCLFF-OFBPKJHSSA-N 0 0 217.652 1.744 10 30 BDEERN COCC(=O)[C@H](C#N)c1cccc(OC)c1 ZINC000072417151 174062912 /nfs/dbraw/zinc/06/29/12/174062912.db2.gz YCNIDTRTJWXGJG-LLVKDONJSA-N 0 0 219.240 1.518 10 30 BDEERN COCC1=CC(=O)c2ccccc2C1=O ZINC000005997797 174113527 /nfs/dbraw/zinc/11/35/27/174113527.db2.gz ISZFXJTUZRXWNR-UHFFFAOYSA-N 0 0 202.209 1.638 10 30 BDEERN COCCCOc1ccc(C#CCCO)cc1 ZINC000037754241 174256655 /nfs/dbraw/zinc/25/66/55/174256655.db2.gz GZEUTKTXBWUBSG-UHFFFAOYSA-N 0 0 234.295 1.836 10 30 BDEERN COCCCOc1ccccc1C#CCCO ZINC000037754240 174256670 /nfs/dbraw/zinc/25/66/70/174256670.db2.gz MGXHQKDAEBFUMK-UHFFFAOYSA-N 0 0 234.295 1.836 10 30 BDEERN COCCNC(=O)[C@H](C)Nc1cccc(C#N)c1 ZINC000020316139 174326888 /nfs/dbraw/zinc/32/68/88/174326888.db2.gz CBVWGYAABWHLIH-JTQLQIEISA-N 0 0 247.298 1.121 10 30 BDEERN COCCN[C@]1(C#N)CCc2ccccc21 ZINC000053256323 174341087 /nfs/dbraw/zinc/34/10/87/174341087.db2.gz HBXIPOIGNZANJX-ZDUSSCGKSA-N 0 0 216.284 1.588 10 30 BDEERN CO[C@@H]1CCC[C@H](Nc2nccnc2C#N)C1 ZINC000301787886 174751879 /nfs/dbraw/zinc/75/18/79/174751879.db2.gz QCJVRTCFENQXPS-VHSXEESVSA-N 0 0 232.287 1.718 10 30 BDEERN COc1cc(OC)c([C@H](N)C#N)cc1OC ZINC000022178049 175007881 /nfs/dbraw/zinc/00/78/81/175007881.db2.gz AHZBELLAFWMJEA-MRVPVSSYSA-N 0 0 222.244 1.236 10 30 BDEERN COc1cc(OC)cc(OC[C@@H](N)CC#N)c1 ZINC000057527046 175010306 /nfs/dbraw/zinc/01/03/06/175010306.db2.gz DPOJJFDGYVYQLR-VIFPVBQESA-N 0 0 236.271 1.324 10 30 BDEERN COc1cc2c(cc1OC)CN(C[C@@H]1CO1)CC2 ZINC000019395290 175024546 /nfs/dbraw/zinc/02/45/46/175024546.db2.gz AZKMOUARRDBQKU-GFCCVEGCSA-N 0 0 249.310 1.461 10 30 BDEERN COc1ccc(CCN[C@H](C)C#N)cc1 ZINC000020177545 175091965 /nfs/dbraw/zinc/09/19/65/175091965.db2.gz PVOBOPSNQYHXIK-SNVBAGLBSA-N 0 0 204.273 1.739 10 30 BDEERN COc1ccc(CCN[C@H](C)C#N)cc1OC ZINC000020177567 175091968 /nfs/dbraw/zinc/09/19/68/175091968.db2.gz IHVCEPDHWSBYGJ-SNVBAGLBSA-N 0 0 234.299 1.748 10 30 BDEERN COc1ccc(N)cc1OCCCC#N ZINC000019518998 175138370 /nfs/dbraw/zinc/13/83/70/175138370.db2.gz LSYHBZJILBPJNA-UHFFFAOYSA-N 0 0 206.245 1.960 10 30 BDEERN COc1ccc(S(=O)(=O)CC#N)cc1Cl ZINC000020223242 175173885 /nfs/dbraw/zinc/17/38/85/175173885.db2.gz PFYLNCRCUUQFFP-UHFFFAOYSA-N 0 0 245.687 1.646 10 30 BDEERN COc1ccccc1[C@@H](C#N)NCCCO ZINC000019989622 175343410 /nfs/dbraw/zinc/34/34/10/175343410.db2.gz SDSZINIWLDXASN-LLVKDONJSA-N 0 0 220.272 1.232 10 30 BDEERN CSc1cccc(NCC(=O)NCC#N)c1 ZINC000020039003 175580722 /nfs/dbraw/zinc/58/07/22/175580722.db2.gz NKDYIPMSIBMIAQ-UHFFFAOYSA-N 0 0 235.312 1.460 10 30 BDEERN CSc1nn(CC(C)C)c(N)c1C#N ZINC000034975297 175590856 /nfs/dbraw/zinc/59/08/56/175590856.db2.gz BMSHBYCNZZYKFY-UHFFFAOYSA-N 0 0 210.306 1.715 10 30 BDEERN C[C@@H](C#N)CSc1nnnn1-c1ccccc1 ZINC000007339910 175597210 /nfs/dbraw/zinc/59/72/10/175597210.db2.gz XYRCHOGTYWQBLN-VIFPVBQESA-N 0 0 245.311 1.914 10 30 BDEERN C[C@@H](C=O)[C@@H](C)NC(=O)OC(C)(C)C ZINC000039091310 175637580 /nfs/dbraw/zinc/63/75/80/175637580.db2.gz OXJVFYOMLVVZIA-JGVFFNPUSA-N 0 0 201.266 1.735 10 30 BDEERN C[C@@H](Nc1ncc(N)cc1C#N)C1CC1 ZINC000037759102 175936809 /nfs/dbraw/zinc/93/68/09/175936809.db2.gz BVMWPJTURPUDLE-SSDOTTSWSA-N 0 0 202.261 1.746 10 30 BDEERN C[C@@H](Oc1ccc(CC#N)cc1)C(=O)NC1CC1 ZINC000020297388 176003960 /nfs/dbraw/zinc/00/39/60/176003960.db2.gz JLXCKGGGKKDNKQ-SNVBAGLBSA-N 0 0 244.294 1.799 10 30 BDEERN C[C@@H](Oc1cccc(C#N)c1)C(=O)NC1CC1 ZINC000008315520 176004467 /nfs/dbraw/zinc/00/44/67/176004467.db2.gz ALWZVHPQAVGHPH-SECBINFHSA-N 0 0 230.267 1.604 10 30 BDEERN C[C@@H]1COCCN1Cc1cccnc1C#N ZINC000061664309 176336926 /nfs/dbraw/zinc/33/69/26/176336926.db2.gz SMPSCDQEPSOKGM-SNVBAGLBSA-N 0 0 217.272 1.174 10 30 BDEERN C[C@@H]1COCCN1Cc1ccccc1C#CCO ZINC000049618256 176337524 /nfs/dbraw/zinc/33/75/24/176337524.db2.gz XDMNYDJCGIYJSO-CYBMUJFWSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H]1CN(C(=O)c2c[nH]c(C#N)c2)CCS1 ZINC000181282393 177225855 /nfs/dbraw/zinc/22/58/55/177225855.db2.gz RZPDNINDMAFQOG-QMMMGPOBSA-N 0 0 235.312 1.464 10 30 BDEERN C[C@H]1CN(Cc2cccnc2C#N)CCCO1 ZINC000061918431 177266350 /nfs/dbraw/zinc/26/63/50/177266350.db2.gz BIYUENMRIYHEOK-NSHDSACASA-N 0 0 231.299 1.564 10 30 BDEERN C[C@H]1C[C@@H]1C(=O)N(C)c1cccc(/C(N)=N/O)c1 ZINC000059952694 177340438 /nfs/dbraw/zinc/34/04/38/177340438.db2.gz NFSKUOWBBVIACC-KWQFWETISA-N 0 0 247.298 1.400 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccnc(C#N)c1 ZINC000193124014 177348756 /nfs/dbraw/zinc/34/87/56/177348756.db2.gz JTQYGTKCDINIGD-XVKPBYJWSA-N 0 0 201.229 1.091 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cc(C#N)cs1 ZINC000084187184 177384856 /nfs/dbraw/zinc/38/48/56/177384856.db2.gz YEAQODJRFAUIBE-POYBYMJQSA-N 0 0 206.270 1.758 10 30 BDEERN C[C@H]1Cc2cc(C#N)c(=O)[nH]c2[C@H](C)C1 ZINC000049812439 177388039 /nfs/dbraw/zinc/38/80/39/177388039.db2.gz ASVYPAKXMWHZQL-HTQZYQBOSA-N 0 0 202.257 1.932 10 30 BDEERN C[C@H]1NC(=O)CC[C@H]1Nc1ccc(C#N)cc1 ZINC000281757113 177394230 /nfs/dbraw/zinc/39/42/30/177394230.db2.gz YISYSYXYBZTVCP-BXKDBHETSA-N 0 0 229.283 1.637 10 30 BDEERN C[C@H]1OCCC[C@@H]1C(=O)Nc1cc(C#N)ccn1 ZINC000277947715 177397659 /nfs/dbraw/zinc/39/76/59/177397659.db2.gz QWHFEUQONUUMJW-KOLCDFICSA-N 0 0 245.282 1.707 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C[C@@H]1CCOC1 ZINC000401382101 225093154 /nfs/dbraw/zinc/09/31/54/225093154.db2.gz ZWYFMTSTLUETDM-DCAQKATOSA-N 0 0 222.288 1.221 10 30 BDEERN C#CC(=O)CCCNC(=O)OC(C)(C)C ZINC000238136956 487664924 /nfs/dbraw/zinc/66/49/24/487664924.db2.gz BEFZDWLBBKINIJ-UHFFFAOYSA-N 0 0 211.261 1.494 10 30 BDEERN CC[C@]1(C)C[C@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000246411451 323128727 /nfs/dbraw/zinc/12/87/27/323128727.db2.gz BFLYAMMKJJVUDH-HOSYDEDBSA-N 0 0 206.289 1.841 10 30 BDEERN CC[C@]1(C)C[C@@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000134308381 325353228 /nfs/dbraw/zinc/35/32/28/325353228.db2.gz BFLYAMMKJJVUDH-JFGNBEQYSA-N 0 0 206.289 1.841 10 30 BDEERN Cc1nnc(N2CCS[C@@H](C)C2)c(C#N)c1C ZINC000134340588 325354414 /nfs/dbraw/zinc/35/44/14/325354414.db2.gz KEHRYJZRJRIJRX-QMMMGPOBSA-N 0 0 248.355 1.907 10 30 BDEERN N#Cc1cncnc1N1C[C@H]2CCC[C@H]21 ZINC000565359678 325900406 /nfs/dbraw/zinc/90/04/06/325900406.db2.gz HVIJYGCKFPACJI-PSASIEDQSA-N 0 0 200.245 1.337 10 30 BDEERN CC(=O)N[C@@H]1CCCN(Cc2ccc(C#N)o2)C1 ZINC000153858490 326115964 /nfs/dbraw/zinc/11/59/64/326115964.db2.gz UCWUDWDUYQISOZ-LLVKDONJSA-N 0 0 247.298 1.252 10 30 BDEERN C=CC1CCN(C(=O)[C@@H]2CC[C@H](C)O2)CC1 ZINC000153966453 326122830 /nfs/dbraw/zinc/12/28/30/326122830.db2.gz DQFYRQYFIVWOHI-JQWIXIFHSA-N 0 0 223.316 1.979 10 30 BDEERN CC1CC(C#N)(C(=O)N(C)CC2CC(O)C2)C1 ZINC000156997483 326252073 /nfs/dbraw/zinc/25/20/73/326252073.db2.gz ZJYLUEJYAGRECI-UHFFFAOYSA-N 0 0 236.315 1.156 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccccn1 ZINC000061889222 488066275 /nfs/dbraw/zinc/06/62/75/488066275.db2.gz PWISWOCQMOFPBQ-UWVGGRQHSA-N 0 0 215.256 1.504 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]12CCO[C@@H](C(C)C)C2 ZINC000234595012 582460915 /nfs/dbraw/zinc/46/09/15/582460915.db2.gz CCCJPENHCKNDTN-IEBDPFPHSA-N 0 0 248.706 1.699 10 30 BDEERN CC[C@@H]1COCCN1c1ncc(N)cc1C#N ZINC000037759182 535837421 /nfs/dbraw/zinc/83/74/21/535837421.db2.gz WKYXYIPMQZLADG-LLVKDONJSA-N 0 0 232.287 1.151 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)NCC2(CC#N)CC2)O1 ZINC000404246524 534209834 /nfs/dbraw/zinc/20/98/34/534209834.db2.gz GZSJFLSUOBQCSA-NXEZZACHSA-N 0 0 222.288 1.364 10 30 BDEERN COCC[C@H](C=O)NC(=O)OC(C)(C)C ZINC000210798253 521925874 /nfs/dbraw/zinc/92/58/74/521925874.db2.gz PGSFVPPKTKWKLJ-MRVPVSSYSA-N 0 0 217.265 1.115 10 30 BDEERN COc1cc(CC=O)c(Cl)cc1C#N ZINC000144871545 522320853 /nfs/dbraw/zinc/32/08/53/522320853.db2.gz HIJXRTIKPLHNEC-UHFFFAOYSA-N 0 0 209.632 1.962 10 30 BDEERN CN(C)C=NC(=O)c1ccnc(Cl)c1 ZINC000255003902 524041632 /nfs/dbraw/zinc/04/16/32/524041632.db2.gz FXAASFXKBOHNBK-UHFFFAOYSA-N 0 0 211.652 1.465 10 30 BDEERN Cc1nn(COCC2CC2)c(C)c1C#N ZINC000062701632 526282667 /nfs/dbraw/zinc/28/26/67/526282667.db2.gz WAMDCXSYGJWORN-UHFFFAOYSA-N 0 0 205.261 1.756 10 30 BDEERN N#CCOc1ccc2[nH]c(=O)ccc2c1 ZINC000057346917 526475101 /nfs/dbraw/zinc/47/51/01/526475101.db2.gz JCPOUINLJDMYPQ-UHFFFAOYSA-N 0 0 200.197 1.430 10 30 BDEERN ON=Cc1cnccc1Br ZINC000255003877 527643225 /nfs/dbraw/zinc/64/32/25/527643225.db2.gz DQSTYZVVGNQHMN-UHFFFAOYSA-N 0 0 201.023 1.652 10 30 BDEERN CC(C)(C#N)CCCSC[C@H](O)CO ZINC000086659552 534985019 /nfs/dbraw/zinc/98/50/19/534985019.db2.gz OXZIIZGGPYKGCY-SECBINFHSA-N 0 0 217.334 1.403 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N(C)C[C@H](C)C#N ZINC000408382416 535926600 /nfs/dbraw/zinc/92/66/00/535926600.db2.gz QYMAYKIAYOFTSK-WOPDTQHZSA-N 0 0 238.331 1.810 10 30 BDEERN CN[C@H](C#N)c1ccc2c(c1)CCCN2C ZINC000050287408 536378624 /nfs/dbraw/zinc/37/86/24/536378624.db2.gz LVSYWKWKKIEIAP-GFCCVEGCSA-N 0 0 215.300 1.853 10 30 BDEERN CN1CCN(C(=O)C23CCC(CC2)C3)C[C@@H]1C#N ZINC000336060691 536400622 /nfs/dbraw/zinc/40/06/22/536400622.db2.gz WTHBSPJIIJIZFB-LXVYMNJGSA-N 0 0 247.342 1.233 10 30 BDEERN Cc1c(N)ccc(=O)n1CC(C)(C)C#N ZINC000405086121 537905427 /nfs/dbraw/zinc/90/54/27/537905427.db2.gz CXBHSFZWALIPSN-UHFFFAOYSA-N 0 0 205.261 1.289 10 30 BDEERN C=C(Cl)Cn1nnc(N)c1-c1ccnn1C ZINC000725257698 538066157 /nfs/dbraw/zinc/06/61/57/538066157.db2.gz UWNHMDGQDXHBLB-UHFFFAOYSA-N 0 0 238.682 1.013 10 30 BDEERN C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@H](O)C[C@H]3C(=C)CC[C@@H]12 ZINC000000898752 560179186 /nfs/dbraw/zinc/17/91/86/560179186.db2.gz XFVLNEYIZGZDHP-HPCHECBXSA-N 0 0 246.306 1.987 10 30 biogenic,in-vitro BDEERN C=COCCCNc1ccc(C#N)nc1 ZINC000757132549 582507588 /nfs/dbraw/zinc/50/75/88/582507588.db2.gz BOJRVSDPQQOBHK-UHFFFAOYSA-N 0 0 203.245 1.915 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H](C(C)(C)S)NC1=S ZINC000757132651 582507981 /nfs/dbraw/zinc/50/79/81/582507981.db2.gz DOXBZEVRCVTAEI-BQBZGAKWSA-N 0 0 244.385 1.355 10 30 BDEERN C#C[C@H](C)Nc1nc(C)ncc1C(=O)OC ZINC000300981792 582599802 /nfs/dbraw/zinc/59/98/02/582599802.db2.gz YTFMKKIQIFETNT-ZETCQYMHSA-N 0 0 219.244 1.005 10 30 BDEERN N#Cc1c(N)nc2n1C[C@H](C(F)(F)F)CC2 ZINC000725259107 582798646 /nfs/dbraw/zinc/79/86/46/582798646.db2.gz YKYITEMTYOQKMG-RXMQYKEDSA-N 0 0 230.193 1.462 10 30 BDEERN Cc1c(N)cnn1CC1(C#N)CCCC1 ZINC000704937615 582952312 /nfs/dbraw/zinc/95/23/12/582952312.db2.gz WLLOFQDUYMRBFL-UHFFFAOYSA-N 0 0 204.277 1.858 10 30 BDEERN C=CCOCn1cc(N)cc1C(=O)OC ZINC000707358347 582965277 /nfs/dbraw/zinc/96/52/77/582965277.db2.gz VHIQPPDESWYBGQ-UHFFFAOYSA-N 0 0 210.233 1.017 10 30 BDEERN COC[C@@H](C)C(=O)OCc1ccc(C#N)cc1 ZINC000103552320 585335972 /nfs/dbraw/zinc/33/59/72/585335972.db2.gz VZNBQDCQLKELFF-SNVBAGLBSA-N 0 0 233.267 1.884 10 30 BDEERN COC[C@H](C)C(=O)OCC#Cc1ccccc1 ZINC000103651250 586266126 /nfs/dbraw/zinc/26/61/26/586266126.db2.gz KPJVINXGJNHWCA-LBPRGKRZSA-N 0 0 232.279 1.864 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H](CCC)NC1=S ZINC000757133565 586426894 /nfs/dbraw/zinc/42/68/94/586426894.db2.gz JTYFOLQTTRLGLW-YUMQZZPRSA-N 0 0 212.318 1.446 10 30 BDEERN C#CCOCCC(=O)N[C@H](C)c1ccc(C)o1 ZINC000119500833 589295342 /nfs/dbraw/zinc/29/53/42/589295342.db2.gz KUOLBUPZZQJFFF-LLVKDONJSA-N 0 0 235.283 1.805 10 30 BDEERN CCS(=O)(=O)CCN[C@@H]1CCCC[C@H]1C#N ZINC000233836771 635545040 /nfs/dbraw/zinc/54/50/40/635545040.db2.gz YOVBQULMICAQOA-WDEREUQCSA-N 0 0 244.360 1.093 10 30 BDEERN C#CCC[NH2+]Cc1nc2ccccc2n1C ZINC000069767764 631279849 /nfs/dbraw/zinc/27/98/49/631279849.db2.gz IGEYOLNLHKGNJP-UHFFFAOYSA-N 0 0 213.284 1.686 10 30 BDEERN Cc1nc(C#N)cc(N[C@H]2CCO[C@@H]2C)n1 ZINC000308435820 631330308 /nfs/dbraw/zinc/33/03/08/631330308.db2.gz WFWROYAENGJZLF-XCBNKYQSSA-N 0 0 218.260 1.246 10 30 BDEERN Cc1nc(C#N)cc(N[C@@H]2CCO[C@H]2C)n1 ZINC000308435819 631331275 /nfs/dbraw/zinc/33/12/75/631331275.db2.gz WFWROYAENGJZLF-OIBJUYFYSA-N 0 0 218.260 1.246 10 30 BDEERN C#C[C@H](CC)Nc1cc[nH+]cc1C(=O)[O-] ZINC000229996416 633006615 /nfs/dbraw/zinc/00/66/15/633006615.db2.gz ADEWUEVGHYYCJV-MRVPVSSYSA-N 0 0 204.229 1.604 10 30 BDEERN CCCCCCCC(=O)N1CCO[C@H](CO)C1 ZINC000168341399 633142263 /nfs/dbraw/zinc/14/22/63/633142263.db2.gz RJILKHYGGJYGGP-LBPRGKRZSA-N 0 0 243.347 1.567 10 30 BDEERN C#CCNc1cc(C(=O)[O-])cc(CC)[nH+]1 ZINC000166558491 640648800 /nfs/dbraw/zinc/64/88/00/640648800.db2.gz QNSRVRTYSOUIIA-UHFFFAOYSA-N 0 0 204.229 1.387 10 30 BDEERN CC[C@](C)(CCO)Nc1ccnc(C#N)c1 ZINC000228610257 640885608 /nfs/dbraw/zinc/88/56/08/640885608.db2.gz AURWVJBPJRSDHJ-GFCCVEGCSA-N 0 0 219.288 1.916 10 30 BDEERN C/C=C\CC/C=C\CC(=O)[C@@H]1O[C@@H]1C(N)=O ZINC000228750196 640893397 /nfs/dbraw/zinc/89/33/97/640893397.db2.gz SAPZVGRYQFNLJK-LPVYDYFUSA-N 0 0 223.272 1.111 10 30 BDEERN C=C(Br)COC(=O)[C@@H](C)COC ZINC000170906117 640936499 /nfs/dbraw/zinc/93/64/99/640936499.db2.gz NHUOAHSOEDNCNB-LURJTMIESA-N 0 0 237.093 1.721 10 30 BDEERN N#C[C@@H]1CCN(c2ccc(C=O)cn2)C1 ZINC000675064040 640959047 /nfs/dbraw/zinc/95/90/47/640959047.db2.gz HCAPZQFWMRSHQP-VIFPVBQESA-N 0 0 201.229 1.244 10 30 BDEERN C#C[C@H](C)OC(=O)[C@@H](OC)c1ccccc1 ZINC000174439248 641292146 /nfs/dbraw/zinc/29/21/46/641292146.db2.gz LQAAGVDOUSGVDK-JQWIXIFHSA-N 0 0 218.252 1.939 10 30 BDEERN C#CCCNc1cc(C)[nH+]cc1C(=O)[O-] ZINC000088109928 641315480 /nfs/dbraw/zinc/31/54/80/641315480.db2.gz YTOCOCKVRJFHEJ-UHFFFAOYSA-N 0 0 204.229 1.523 10 30 BDEERN C[C@@H](C/N=C/c1ccccc1O)N1CCOCC1 ZINC000075533314 641760009 /nfs/dbraw/zinc/76/00/09/641760009.db2.gz DAFMXNGFPGBUAZ-YGRGUWMTSA-N 0 0 248.326 1.532 10 30 BDEERN N#C[C@H](C(=O)NC1CC1)C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246054871 641936216 /nfs/dbraw/zinc/93/62/16/641936216.db2.gz AFUIHTCQEKHABO-DCAQKATOSA-N 0 0 232.283 1.020 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000233293748 642657822 /nfs/dbraw/zinc/65/78/22/642657822.db2.gz DQTCWZUODLGHMV-GMTAPVOTSA-N 0 0 224.304 1.610 10 30 BDEERN C#CCN(CC)C(=O)[C@H]1CCO[C@H]1CC ZINC000233929852 642709990 /nfs/dbraw/zinc/70/99/90/642709990.db2.gz WCOQFQAXPHFLIG-QWRGUYRKSA-N 0 0 209.289 1.283 10 30 BDEERN C#CCC[NH2+]Cc1cc(OC)ccc1OC ZINC000069768499 642903677 /nfs/dbraw/zinc/90/36/77/642903677.db2.gz SFPVGODLIFRVSJ-UHFFFAOYSA-N 0 0 219.284 1.817 10 30 BDEERN COc1ccc(/C=C/C(=O)N[C@H](C)C#N)cc1O ZINC000183498638 643138275 /nfs/dbraw/zinc/13/82/75/643138275.db2.gz UMERWKQZRJVHSY-OTQAPUNGSA-N 0 0 246.266 1.442 10 30 BDEERN C#CC[C@H](OC(=O)[C@@H]1C[C@H]1C(=O)OC)C1CC1 ZINC000175337109 643213965 /nfs/dbraw/zinc/21/39/65/643213965.db2.gz RJXGWITWUMKFAC-MXWKQRLJSA-N 0 0 236.267 1.141 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)NCCCCC#N ZINC000234089588 643469252 /nfs/dbraw/zinc/46/92/52/643469252.db2.gz JGGYBQAQFYNTLM-WDEREUQCSA-N 0 0 224.304 1.612 10 30 BDEERN Cc1cc(N)nn1CC1(C#N)CCCC1 ZINC000405233979 643593384 /nfs/dbraw/zinc/59/33/84/643593384.db2.gz XZSAYDPOTNXGND-UHFFFAOYSA-N 0 0 204.277 1.688 10 30 BDEERN C[C@H](O)[C@H](C)Nc1cccc(F)c1C#N ZINC000087128047 644478051 /nfs/dbraw/zinc/47/80/51/644478051.db2.gz HHKHFLBSFURKJI-YUMQZZPRSA-N 0 0 208.236 1.879 10 30 BDEERN COc1cccc(/C=C2/C(=O)ON=C2C)c1O ZINC000096602948 644825416 /nfs/dbraw/zinc/82/54/16/644825416.db2.gz ZPUSNCWFRLJHSC-RMKNXTFCSA-N 0 0 233.223 1.717 10 30 BDEERN CC(=NNC(N)=S)c1ccc(F)cc1 ZINC000252447336 644851536 /nfs/dbraw/zinc/85/15/36/644851536.db2.gz JBOMIBNEKCISGH-UHFFFAOYSA-N 0 0 211.265 1.383 10 30 BDEERN Cc1cnc([C@@H](C)NCCO[C@@H](C)C#N)o1 ZINC000304238084 644879008 /nfs/dbraw/zinc/87/90/08/644879008.db2.gz MZYHJWFWHTXTAA-WCBMZHEXSA-N 0 0 223.276 1.562 10 30 BDEERN C#CCCCS(=O)(=O)N[C@H](C)C(C)C ZINC000710122913 712245678 /nfs/dbraw/zinc/24/56/78/712245678.db2.gz JSYVSZQHUMMQSY-SNVBAGLBSA-N 0 0 217.334 1.364 10 30 BDEERN Cc1ccc(CN(C)[C@@H](C)C(N)=O)cc1C#N ZINC000711165676 712287431 /nfs/dbraw/zinc/28/74/31/712287431.db2.gz WKGSKBMYFXQHDD-JTQLQIEISA-N 0 0 231.299 1.172 10 30 BDEERN Cc1nc(N[C@@H]2CNOC2)c(Cl)cc1C#N ZINC000722491846 710714564 /nfs/dbraw/zinc/71/45/64/710714564.db2.gz YNPFGTPHCDRCBG-MRVPVSSYSA-N 0 0 238.678 1.230 10 30 BDEERN C#CCCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700542194 711996856 /nfs/dbraw/zinc/99/68/56/711996856.db2.gz ZYJARKYNXTZGAS-ZDUSSCGKSA-N 0 0 229.279 1.267 10 30 BDEERN C#C[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700538568 711996864 /nfs/dbraw/zinc/99/68/64/711996864.db2.gz OEPLWCIMFNCEIG-GWCFXTLKSA-N 0 0 229.279 1.266 10 30 BDEERN C#CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700550965 711997325 /nfs/dbraw/zinc/99/73/25/711997325.db2.gz UFLNCAZACFQDFV-ZDUSSCGKSA-N 0 0 243.306 1.656 10 30 BDEERN C#C[C@@H](C)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700699060 712003637 /nfs/dbraw/zinc/00/36/37/712003637.db2.gz OEPLWCIMFNCEIG-ZWNOBZJWSA-N 0 0 229.279 1.266 10 30 BDEERN C#CCCCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700697904 712003906 /nfs/dbraw/zinc/00/39/06/712003906.db2.gz GSGSCYTWEOGZFP-CQSZACIVSA-N 0 0 243.306 1.658 10 30 BDEERN C=C[C@H](C(=O)OC)N1CCC[C@@H](C(C)=O)C1 ZINC000707771197 712177477 /nfs/dbraw/zinc/17/74/77/712177477.db2.gz XEFPAVJCFNTKKV-GHMZBOCLSA-N 0 0 225.288 1.015 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(C(F)(F)F)C1 ZINC000709060553 712206912 /nfs/dbraw/zinc/20/69/12/712206912.db2.gz IVKIGRSWBGCHSA-VXNVDRBHSA-N 0 0 237.221 1.900 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NS(=O)(=O)C1CCC1 ZINC000717743834 712669083 /nfs/dbraw/zinc/66/90/83/712669083.db2.gz HCKVGWPUDSBYMF-WCBMZHEXSA-N 0 0 228.317 1.151 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000709943797 969041391 /nfs/dbraw/zinc/04/13/91/969041391.db2.gz AKVHPTJKYWTIPC-VWYCJHECSA-N 0 0 224.304 1.721 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CSC)C1 ZINC000380133859 971678976 /nfs/dbraw/zinc/67/89/76/971678976.db2.gz XIBMBCHKLJKMRE-NXEZZACHSA-N 0 0 229.345 1.701 10 30 BDEERN C=CC(C)(C)C[NH2+]Cc1c(C(=O)[O-])cnn1C ZINC000384915074 951273894 /nfs/dbraw/zinc/27/38/94/951273894.db2.gz CYKARVMQZWKGIK-UHFFFAOYSA-N 0 0 237.303 1.420 10 30 BDEERN C[C@@H]1CCC[N@H+](CCOCCC#N)[C@H]1C(=O)[O-] ZINC000395342708 951467120 /nfs/dbraw/zinc/46/71/20/951467120.db2.gz CHIGOTAAMGWXMC-GHMZBOCLSA-N 0 0 240.303 1.102 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H](OC)[C@H](C)CC)C(=O)[O-] ZINC000381831857 971781675 /nfs/dbraw/zinc/78/16/75/971781675.db2.gz WZTYNYBWUOXBOJ-KXUCPTDWSA-N 0 0 215.293 1.276 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H](CCC)OC)C(=O)[O-] ZINC000382274212 971806547 /nfs/dbraw/zinc/80/65/47/971806547.db2.gz BWWFHHQQOPFCBO-RKDXNWHRSA-N 0 0 201.266 1.030 10 30 BDEERN CC[N@H+](CCC#N)[C@@H](CC(C)C)C(=O)[O-] ZINC000710125254 955019234 /nfs/dbraw/zinc/01/92/34/955019234.db2.gz XUEFQKCJZVYKKT-JTQLQIEISA-N 0 0 212.293 1.721 10 30 BDEERN C[C@H]1CC[N@H+](CCC(C)(C)C#N)C[C@H]1C(=O)[O-] ZINC000822087665 955521238 /nfs/dbraw/zinc/52/12/38/955521238.db2.gz IWDWIODCKVHFQI-WDEREUQCSA-N 0 0 238.331 1.969 10 30 BDEERN C=C[C@@H]([NH2+]CCSC(C)C)C(=O)[O-] ZINC000388757465 972189782 /nfs/dbraw/zinc/18/97/82/972189782.db2.gz DCCYAZLVUNFUGM-MRVPVSSYSA-N 0 0 203.307 1.357 10 30 BDEERN C=C[C@@H]([NH2+]CCC1CCOCC1)C(=O)[O-] ZINC000389714376 972242628 /nfs/dbraw/zinc/24/26/28/972242628.db2.gz NFYONAXSJITZHL-SNVBAGLBSA-N 0 0 213.277 1.032 10 30 BDEERN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CCOCCC#N ZINC000397064651 968242840 /nfs/dbraw/zinc/24/28/40/968242840.db2.gz HFZHPKNWUVITGS-QWRGUYRKSA-N 0 0 240.303 1.102 10 30 BDEERN C=CCC[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000320537536 970676461 /nfs/dbraw/zinc/67/64/61/970676461.db2.gz QPEMPPLDYLQATQ-SECBINFHSA-N 0 0 239.271 1.395 10 30 BDEERN C#CCOCC[N@@H+](C)Cc1cccc(C(=O)[O-])c1 ZINC000688061569 976163295 /nfs/dbraw/zinc/16/32/95/976163295.db2.gz VIIOWSRXVDCMHB-UHFFFAOYSA-N 0 0 247.294 1.466 10 30 BDEERN C[C@@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CC1(C#N)CC1 ZINC000691553838 976367973 /nfs/dbraw/zinc/36/79/73/976367973.db2.gz NPRCHKSZOCOAGG-NXEZZACHSA-N 0 0 222.288 1.475 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCC(C)(C)O1)C(=O)[O-] ZINC000691934511 976391445 /nfs/dbraw/zinc/39/14/45/976391445.db2.gz WIFSRTRGRUNDCD-BDAKNGLRSA-N 0 0 213.277 1.173 10 30 BDEERN C#C[C@@H]1CCC[N@@H+](C/C=C(/C)C(=O)[O-])C1 ZINC000692316281 976417595 /nfs/dbraw/zinc/41/75/95/976417595.db2.gz GDFMHSGUUUAKQA-SDKXAQGSSA-N 0 0 207.273 1.363 10 30 BDEERN C=C[C@@H]([NH2+]Cc1cccc2c1OCC2)C(=O)[O-] ZINC000692944662 976552136 /nfs/dbraw/zinc/55/21/36/976552136.db2.gz WSGZQIMLJRFOOF-LLVKDONJSA-N 0 0 233.267 1.350 10 30 BDEERN C#C[C@@](C)(CC)[NH2+][C@H](CC(C)C)C(=O)[O-] ZINC000695127598 976782087 /nfs/dbraw/zinc/78/20/87/976782087.db2.gz ABJAZONHODKQQO-PWSUYJOCSA-N 0 0 211.305 1.877 10 30 BDEERN C=C[C@H]([NH2+]C1CCC2(CC2)CC1)C(=O)[O-] ZINC000695667954 976800439 /nfs/dbraw/zinc/80/04/39/976800439.db2.gz WCDUBOMHAHFUGV-JTQLQIEISA-N 0 0 209.289 1.938 10 30 BDEERN C=C[C@H]([NH2+][C@H]1[C@@H](C)[C@@H](C)O[C@H]1C)C(=O)[O-] ZINC000701020771 976994781 /nfs/dbraw/zinc/99/47/81/976994781.db2.gz YEHHRMWEKOJPAK-SVSWQMSJSA-N 0 0 213.277 1.027 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@H]1CCCC12CC2)C(=O)[O-] ZINC000707041179 977373789 /nfs/dbraw/zinc/37/37/89/977373789.db2.gz IYGBGRUOBMJKNM-VHSXEESVSA-N 0 0 209.289 1.796 10 30 BDEERN C#CC1CC[NH+]([C@H](CCCC)C(=O)[O-])CC1 ZINC000709614474 977461925 /nfs/dbraw/zinc/46/19/25/977461925.db2.gz YKMUEVAJQIVWCP-GFCCVEGCSA-N 0 0 223.316 1.975 10 30 BDEERN C=C[C@H](CO)[NH2+][C@H](C)c1ccc(C(=O)[O-])o1 ZINC000717427273 977898676 /nfs/dbraw/zinc/89/86/76/977898676.db2.gz QZDFEDHPQYBNHV-HTQZYQBOSA-N 0 0 225.244 1.175 10 30 BDEERN C#Cc1nc2cc(OC)c(OC)cc2[nH]1 ZINC000685963711 538910391 /nfs/dbraw/zinc/91/03/91/538910391.db2.gz DAYTUJZVIYXIFT-UHFFFAOYSA-N 0 0 202.213 1.561 10 30 BDEERN C=C1CN(CC(F)(F)CNCCC)C1 ZINC000685957209 538904213 /nfs/dbraw/zinc/90/42/13/538904213.db2.gz VIHYWXJTSWHJHS-UHFFFAOYSA-N 0 0 204.264 1.493 10 30 BDEERN C#CC(=O)[C@H](CC1CC1)NC(=O)OC(C)(C)C ZINC000685961380 538908737 /nfs/dbraw/zinc/90/87/37/538908737.db2.gz HJGVFRPYJJROLG-JTQLQIEISA-N 0 0 237.299 1.882 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1nncs1 ZINC000685953006 538896660 /nfs/dbraw/zinc/89/66/60/538896660.db2.gz IIBQCXIUEWPJMV-UHFFFAOYSA-N 0 0 210.258 1.231 10 30 BDEERN CC(C)(C)OC(=O)C#C[C@H]1C[C@]12CCOC2 ZINC000685953373 538897256 /nfs/dbraw/zinc/89/72/56/538897256.db2.gz LZKDQGBROQDODP-GWCFXTLKSA-N 0 0 222.284 1.758 10 30 BDEERN CO/N=C\c1n[nH]cc1Br ZINC000071789915 398161403 /nfs/dbraw/zinc/16/14/03/398161403.db2.gz SSHJCTXKCIXDLW-BAQGIRSFSA-N 0 0 204.027 1.153 10 30 BDEERN CC[C@H]1CCCC[C@H]1NS(=O)(=O)CCC#N ZINC000408457016 398191070 /nfs/dbraw/zinc/19/10/70/398191070.db2.gz MYILXIMEQAUZHP-WDEREUQCSA-N 0 0 244.360 1.788 10 30 BDEERN N#Cc1ccccc1[C@@H]1CCN(C(N)=O)C1 ZINC000616612301 349517629 /nfs/dbraw/zinc/51/76/29/349517629.db2.gz QSFIMRSUQXKWPO-SNVBAGLBSA-N 0 0 215.256 1.426 10 30 BDEERN Cc1cc(NC[C@@]2(O)CCOC2)c(C#N)c(C)n1 ZINC000229623397 178167266 /nfs/dbraw/zinc/16/72/66/178167266.db2.gz VQOYZARRYLSUNB-ZDUSSCGKSA-N 0 0 247.298 1.133 10 30 BDEERN C=C1CN(c2ncnc(Cl)c2C=O)C1 ZINC000606277085 538930233 /nfs/dbraw/zinc/93/02/33/538930233.db2.gz XLDDHLVEXDRNAH-UHFFFAOYSA-N 0 0 209.636 1.319 10 30 BDEERN CCC(CC)CN(CC)S(=O)(=O)CC#N ZINC000044509866 168350798 /nfs/dbraw/zinc/35/07/98/168350798.db2.gz GCYYJSVJTARSJE-UHFFFAOYSA-N 0 0 232.349 1.598 10 30 BDEERN CCOC(=O)[C@H]1OC12CCC(OC)CC2 ZINC000164347867 538932704 /nfs/dbraw/zinc/93/27/04/538932704.db2.gz QSZXRUKBBDPXPN-INWMGODYSA-N 0 0 214.261 1.276 10 30 BDEERN C#C[C@H](CCOCc1ccccc1)NN ZINC000306641361 361753913 /nfs/dbraw/zinc/75/39/13/361753913.db2.gz QOKGAXWSWCVPFQ-GFCCVEGCSA-N 0 0 204.273 1.058 10 30 BDEERN COC(=O)C#Cc1ccccc1Br ZINC000070834922 361778477 /nfs/dbraw/zinc/77/84/77/361778477.db2.gz OPAPASPATXFHDN-UHFFFAOYSA-N 0 0 239.068 1.974 10 30 BDEERN C=C(C)CN(C)C(=O)NCC(=O)NC(C)(C)C ZINC000180319145 136227261 /nfs/dbraw/zinc/22/72/61/136227261.db2.gz WNDYTWWYSUWOBZ-UHFFFAOYSA-N 0 0 241.335 1.119 10 30 BDEERN Cc1cc([N+](=O)[O-])c(C)cc1OC[C@](C)(N)C#N ZINC000062998259 178270072 /nfs/dbraw/zinc/27/00/72/178270072.db2.gz UNUMPCRBVKBGOT-GFCCVEGCSA-N 0 0 249.270 1.831 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H](C)C(N)=O)c1 ZINC000051579017 178364419 /nfs/dbraw/zinc/36/44/19/178364419.db2.gz YZZNLYRICYRKSV-QMMMGPOBSA-N 0 0 203.245 1.152 10 30 BDEERN Cc1ccc(C#N)cc1NCCS(C)(=O)=O ZINC000050430177 178366967 /nfs/dbraw/zinc/36/69/67/178366967.db2.gz AXZJUWVAVGTWOP-UHFFFAOYSA-N 0 0 238.312 1.323 10 30 BDEERN Cc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)o1 ZINC000103641529 178354531 /nfs/dbraw/zinc/35/45/31/178354531.db2.gz WETQKRCFSPIDEU-QPJJXVBHSA-N 0 0 249.222 1.208 10 30 BDEERN C#CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C ZINC000405497938 538959800 /nfs/dbraw/zinc/95/98/00/538959800.db2.gz MEHFBGZHFPAWEH-ZJUUUORDSA-N 0 0 237.299 1.692 10 30 BDEERN C#CC(=O)[C@@]1(C)CCN(C(=O)OC(C)(C)C)C1 ZINC000405532008 538960256 /nfs/dbraw/zinc/96/02/56/538960256.db2.gz VEQFDPGJCTXRMO-ZDUSSCGKSA-N 0 0 237.299 1.836 10 30 BDEERN N#Cc1nccnc1N[C@H]1CCC[C@H](O)C1 ZINC000309578969 342685179 /nfs/dbraw/zinc/68/51/79/342685179.db2.gz PQINGRFSVYFJIA-IUCAKERBSA-N 0 0 218.260 1.064 10 30 BDEERN COc1ccc2[nH]c(C)c(CC(=O)NO)c2c1 ZINC000000001251 342669564 /nfs/dbraw/zinc/66/95/64/342669564.db2.gz VXMGLMHPFWGAJO-UHFFFAOYSA-N 0 0 234.255 1.533 10 30 in-man BDEERN CC(C)c1nnc(CN[C@H](C)CC#N)n1C ZINC000309586803 342716231 /nfs/dbraw/zinc/71/62/31/342716231.db2.gz SBKDSKOYOIFMSA-SECBINFHSA-N 0 0 221.308 1.330 10 30 BDEERN COC(OC)C(C(OC)OC)[C@@H](C)C#N ZINC000145023624 342758102 /nfs/dbraw/zinc/75/81/02/342758102.db2.gz AVQWMAYXBHNPMT-ZETCQYMHSA-N 0 0 217.265 1.000 10 30 BDEERN N#C[C@@]1([C@@H](O)c2cscn2)CCOC1 ZINC000127022580 342814613 /nfs/dbraw/zinc/81/46/13/342814613.db2.gz NHARWEGGYNRBRB-IUCAKERBSA-N 0 0 210.258 1.107 10 30 BDEERN NN=C(N)c1cccc(Cl)c1Cl ZINC000042013663 361924788 /nfs/dbraw/zinc/92/47/88/361924788.db2.gz IRQJJVNLUCWZKY-UHFFFAOYSA-N 0 0 204.060 1.572 10 30 BDEERN NN=C(NC1CC1)c1ccc(Br)o1 ZINC000042036564 361927591 /nfs/dbraw/zinc/92/75/91/361927591.db2.gz XNENMFDORIDUNR-UHFFFAOYSA-N 0 0 244.092 1.414 10 30 BDEERN CCN(C[C@H](C)C(=O)OC)c1cccc(C#N)n1 ZINC000301825866 398291026 /nfs/dbraw/zinc/29/10/26/398291026.db2.gz IYHUWJBAXAQVIT-JTQLQIEISA-N 0 0 247.298 1.589 10 30 BDEERN CCC(CC)[C@@H](C)NC(=O)C/C(N)=N/O ZINC000084733783 168399049 /nfs/dbraw/zinc/39/90/49/168399049.db2.gz VKRDPBHOJWZTBN-SSDOTTSWSA-N 0 0 215.297 1.064 10 30 BDEERN CCC[C@]1(C(=O)OCC)OC12CCOCC2 ZINC000211867557 539027414 /nfs/dbraw/zinc/02/74/14/539027414.db2.gz RJYBDXVTEJAIGX-GFCCVEGCSA-N 0 0 228.288 1.668 10 30 BDEERN N#C[C@H](c1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000136690167 398343286 /nfs/dbraw/zinc/34/32/86/398343286.db2.gz DIWCCDWQQQJZFX-GFCCVEGCSA-N 0 0 247.254 1.492 10 30 BDEERN N#C[C@@H](NC1CC1)c1ccc2c(c1)OCO2 ZINC000020175710 342974184 /nfs/dbraw/zinc/97/41/84/342974184.db2.gz QTLJIPPAVILPKA-SNVBAGLBSA-N 0 0 216.240 1.732 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C/C(=N/O)[C@H]1C2 ZINC000020286004 342980688 /nfs/dbraw/zinc/98/06/88/342980688.db2.gz ZQIXMWXWKOMFIM-YCQHIIJQSA-N 0 0 226.276 1.846 10 30 BDEERN C=C[C@@H](O)[C@H](C)NC(=O)OC(C)(C)C ZINC000036448610 343002676 /nfs/dbraw/zinc/00/26/76/343002676.db2.gz WWOUESJNBBFXKX-JGVFFNPUSA-N 0 0 201.266 1.447 10 30 BDEERN C=CC[C@@H](OCC(=O)N(C)OC)c1ccoc1 ZINC000036457046 343005215 /nfs/dbraw/zinc/00/52/15/343005215.db2.gz RKUDMGYHVLERCQ-LLVKDONJSA-N 0 0 239.271 1.933 10 30 BDEERN CC(C)(C)OC(=O)[C@H](N)c1ccc(C#N)cc1 ZINC000144900880 343044111 /nfs/dbraw/zinc/04/41/11/343044111.db2.gz XSLAKEOHKRLJEE-LLVKDONJSA-N 0 0 232.283 1.900 10 30 BDEERN CC(C)(C)OC(=O)N1[C@H](C#N)COC1(C)C ZINC000196061991 343077909 /nfs/dbraw/zinc/07/79/09/343077909.db2.gz RSADQNILVJUXIE-MRVPVSSYSA-N 0 0 226.276 1.882 10 30 BDEERN OC[C@H](CC[C@H]1CO1)COCc1ccccc1 ZINC000144159448 343130900 /nfs/dbraw/zinc/13/09/00/343130900.db2.gz ANKDIXCMXHVIHQ-KBPBESRZSA-N 0 0 236.311 1.991 10 30 BDEERN CC[C@@H](C#N)S(=O)(=O)c1ccccc1F ZINC000043557811 343143704 /nfs/dbraw/zinc/14/37/04/343143704.db2.gz TYWOMTAMSCDZNV-QMMMGPOBSA-N 0 0 227.260 1.902 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@@H]2C#N)ncn1 ZINC000309031402 136274501 /nfs/dbraw/zinc/27/45/01/136274501.db2.gz FAFAZOQTFMFDRV-NXEZZACHSA-N 0 0 202.261 1.889 10 30 BDEERN Cc1ccc(C(=O)N2CCN(C)[C@@H](C#N)C2)s1 ZINC000274559802 136285022 /nfs/dbraw/zinc/28/50/22/136285022.db2.gz COLAENBWWMMXEK-JTQLQIEISA-N 0 0 249.339 1.336 10 30 BDEERN C#CCOc1ccc(F)cc1C(=O)OC ZINC000147866833 343380827 /nfs/dbraw/zinc/38/08/27/343380827.db2.gz ZJCCBEUXKSRGLK-UHFFFAOYSA-N 0 0 208.188 1.624 10 30 BDEERN Cn1cccc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000335737790 136351198 /nfs/dbraw/zinc/35/11/98/136351198.db2.gz UPFWFZAVYKYYOD-VHSXEESVSA-N 0 0 217.272 1.447 10 30 BDEERN C=C(C)CN1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000105921598 136364007 /nfs/dbraw/zinc/36/40/07/136364007.db2.gz MEYDTOWPGWBIOT-AWEZNQCLSA-N 0 0 249.358 1.777 10 30 BDEERN N#Cc1nccc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000310546956 343529348 /nfs/dbraw/zinc/52/93/48/343529348.db2.gz SPPUMBIGWXYFQM-ZJUUUORDSA-N 0 0 232.287 1.311 10 30 BDEERN C#CCN[C@@H](C(=O)OC)c1cccc(F)c1F ZINC000104236934 166190338 /nfs/dbraw/zinc/19/03/38/166190338.db2.gz RWSAUGDZSDMEEY-LLVKDONJSA-N 0 0 239.221 1.402 10 30 BDEERN NN=C(N)c1cc(F)c(Cl)cc1F ZINC000135048773 343626832 /nfs/dbraw/zinc/62/68/32/343626832.db2.gz JOXBCBWVFPXNCH-UHFFFAOYSA-N 0 0 205.595 1.197 10 30 BDEERN COCCN(CCC#N)C[C@H]1CCC[C@H](O)C1 ZINC000380110553 343680314 /nfs/dbraw/zinc/68/03/14/343680314.db2.gz ZJYWEXKYKDQJNZ-STQMWFEESA-N 0 0 240.347 1.400 10 30 BDEERN Cc1nccn1CC[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000379918478 343655113 /nfs/dbraw/zinc/65/51/13/343655113.db2.gz PJGWWPVWQAQRRD-OLZOCXBDSA-N 0 0 232.331 1.864 10 30 BDEERN N#Cc1cccc(C(=O)N[C@@H]2CCC[C@H](O)C2)c1 ZINC000077102977 343666602 /nfs/dbraw/zinc/66/66/02/343666602.db2.gz HMNQJZOWCOLQDN-OLZOCXBDSA-N 0 0 244.294 1.592 10 30 BDEERN N#Cc1cccc(C(=O)N[C@H]2CCC[C@@H](O)C2)c1 ZINC000077102980 343666702 /nfs/dbraw/zinc/66/67/02/343666702.db2.gz HMNQJZOWCOLQDN-QWHCGFSZSA-N 0 0 244.294 1.592 10 30 BDEERN COc1ccc(CC#N)cc1S(C)(=O)=O ZINC000062152014 343733772 /nfs/dbraw/zinc/73/37/72/343733772.db2.gz AFWCPPLDWPJGJF-UHFFFAOYSA-N 0 0 225.269 1.165 10 30 BDEERN NC(=S)N/N=C/c1cccc2cc[nH]c21 ZINC000207128195 343716249 /nfs/dbraw/zinc/71/62/49/343716249.db2.gz KVYCZBFWRSZEKH-AWNIVKPZSA-N 0 0 218.285 1.335 10 30 BDEERN O=C(C#CBr)NC[C@H]1CC=CCC1 ZINC000306312647 343771499 /nfs/dbraw/zinc/77/14/99/343771499.db2.gz LFCNWAJIWSRVOW-VIFPVBQESA-N 0 0 242.116 1.815 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NCC(=O)NCC1CC1 ZINC000393168801 343754843 /nfs/dbraw/zinc/75/48/43/343754843.db2.gz NYSFDJLGDARREH-NWDGAFQWSA-N 0 0 235.331 1.185 10 30 BDEERN N#C[C@@H]1CCC[C@@H]2c3cccn3CCN21 ZINC000409429718 343806180 /nfs/dbraw/zinc/80/61/80/343806180.db2.gz DLTSTMNXAKJPCW-CMPLNLGQSA-N 0 0 201.273 1.921 10 30 BDEERN CCOC1(C(F)(F)F)CN(C(=O)CC#N)C1 ZINC000409433016 343828445 /nfs/dbraw/zinc/82/84/45/343828445.db2.gz MDUMEJUZUXWPOE-UHFFFAOYSA-N 0 0 236.193 1.080 10 30 BDEERN N#CCC(=O)N1C[C@@H]2CCCC(F)(F)[C@@H]2C1 ZINC000409438449 343844238 /nfs/dbraw/zinc/84/42/38/343844238.db2.gz MXKJFEYYIPEHMM-DTWKUNHWSA-N 0 0 228.242 1.794 10 30 BDEERN N#CCn1c(=O)[nH]c(=O)cc1-c1ccccc1 ZINC000409438519 343844264 /nfs/dbraw/zinc/84/42/64/343844264.db2.gz NFRQXNGTIVJDBC-UHFFFAOYSA-N 0 0 227.223 1.139 10 30 BDEERN C[C@@H](C#N)NC1CN(C(=O)OC(C)(C)C)C1 ZINC000409437697 343848468 /nfs/dbraw/zinc/84/84/68/343848468.db2.gz AVEFPRXARXIDKX-QMMMGPOBSA-N 0 0 225.292 1.107 10 30 BDEERN CC1CCN(c2ccc(C(N)=NO)o2)CC1 ZINC000409438141 343849739 /nfs/dbraw/zinc/84/97/39/343849739.db2.gz CGHRBBVTDHXXJC-UHFFFAOYSA-N 0 0 223.276 1.610 10 30 BDEERN CCc1cc(-c2ccccn2)nn1CC=O ZINC000409441739 343861254 /nfs/dbraw/zinc/86/12/54/343861254.db2.gz SYIMSLAYPFSQDB-UHFFFAOYSA-N 0 0 215.256 1.706 10 30 BDEERN N#C[C@@H](N)c1cc2cccc3c2n(c1=O)CCC3 ZINC000409443426 343867269 /nfs/dbraw/zinc/86/72/69/343867269.db2.gz MRKMBHQGZFUWEF-GFCCVEGCSA-N 0 0 239.278 1.471 10 30 BDEERN Cc1cccc(N2CCCC[C@@H]2C=O)n1 ZINC000054268365 343885025 /nfs/dbraw/zinc/88/50/25/343885025.db2.gz BPMHHTMONQJLRN-LLVKDONJSA-N 0 0 204.273 1.948 10 30 BDEERN Cc1ccnc(N2CCCC[C@H]2C=O)c1 ZINC000054268248 343885168 /nfs/dbraw/zinc/88/51/68/343885168.db2.gz XKAXJFLDVRFSSH-NSHDSACASA-N 0 0 204.273 1.948 10 30 BDEERN N#C[C@@]1(NCc2ccccc2)CCCOC1 ZINC000070015619 343946537 /nfs/dbraw/zinc/94/65/37/343946537.db2.gz NPOBIDBQOSAJHK-ZDUSSCGKSA-N 0 0 216.284 1.849 10 30 BDEERN CN(CC#N)c1ccc(Br)cc1N ZINC000234260926 343933398 /nfs/dbraw/zinc/93/33/98/343933398.db2.gz NEWIVXWPHSUFOC-UHFFFAOYSA-N 0 0 240.104 1.991 10 30 BDEERN CCCc1c(C#N)c(N)[nH]c(=S)c1C#N ZINC000000050527 344100394 /nfs/dbraw/zinc/10/03/94/344100394.db2.gz UUFXWQNAJYTLGU-UHFFFAOYSA-N 0 0 218.285 1.648 10 30 BDEERN C=C(C)C(=O)N1CCC[C@@H](C(C)(C)O)C1 ZINC000616573061 344184273 /nfs/dbraw/zinc/18/42/73/344184273.db2.gz WHEAWPRGLAWHGM-SNVBAGLBSA-N 0 0 211.305 1.572 10 30 BDEERN C#CCOc1ncnc(Cl)c1Br ZINC000236068283 344293322 /nfs/dbraw/zinc/29/33/22/344293322.db2.gz CQXUVXFAJUILTP-UHFFFAOYSA-N 0 0 247.479 1.905 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(C)c1O ZINC000238301972 344388326 /nfs/dbraw/zinc/38/83/26/344388326.db2.gz UWZJOUKCXVRGOQ-UHFFFAOYSA-N 0 0 205.213 1.749 10 30 BDEERN CCN(CC#N)C(=O)[C@@H]1CCO[C@@H]1C(C)C ZINC000408270823 344403611 /nfs/dbraw/zinc/40/36/11/344403611.db2.gz SRAPCKZQINNYGH-GHMZBOCLSA-N 0 0 224.304 1.420 10 30 BDEERN Cc1cc(=O)[nH]cc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408271600 344414596 /nfs/dbraw/zinc/41/45/96/344414596.db2.gz PRPULCWAPWLOHE-ONGXEEELSA-N 0 0 245.282 1.518 10 30 BDEERN C[C@@H]1CN(Cc2ccnc(C#N)c2)CCS1 ZINC000135512214 344505926 /nfs/dbraw/zinc/50/59/26/344505926.db2.gz JWZCUOBHUHJOAC-SNVBAGLBSA-N 0 0 233.340 1.891 10 30 BDEERN N#Cc1cn(CC2CC2)nc1-c1cnccn1 ZINC000409437261 344463453 /nfs/dbraw/zinc/46/34/53/344463453.db2.gz FJHWMPANXUZMFV-UHFFFAOYSA-N 0 0 225.255 1.622 10 30 BDEERN C#C[C@@H](NN)c1ccc(C)cc1Br ZINC000158081639 344470275 /nfs/dbraw/zinc/47/02/75/344470275.db2.gz YIVHXYBVKYFENR-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN N#CCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000044420640 344540830 /nfs/dbraw/zinc/54/08/30/344540830.db2.gz GPGQNAVAZXTPQF-VHSXEESVSA-N 0 0 208.261 1.070 10 30 BDEERN C#C[C@H](NN)c1sccc1Br ZINC000158114072 344546535 /nfs/dbraw/zinc/54/65/35/344546535.db2.gz MDHVSXHEJBAHLH-LURJTMIESA-N 0 0 231.118 1.648 10 30 BDEERN C=CCCCCCN(C)C(=O)[C@@H]1COCCN1 ZINC000237044741 344575808 /nfs/dbraw/zinc/57/58/08/344575808.db2.gz FKGSBBRXWINQNR-LBPRGKRZSA-N 0 0 240.347 1.180 10 30 BDEERN C[C@]1(O)CCC[N@H+](C/C=C/CS)CC1 ZINC000230384544 344569618 /nfs/dbraw/zinc/56/96/18/344569618.db2.gz DYPSJBRRGFBFHM-VUDBWIFFSA-N 0 0 215.362 1.709 10 30 BDEERN Cc1conc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000259672133 344682322 /nfs/dbraw/zinc/68/23/22/344682322.db2.gz AYTXCDMTDYURBR-IUCAKERBSA-N 0 0 219.244 1.405 10 30 BDEERN Cn1cc([C@H]2CCN(C(=O)C(C)(C)C#N)C2)cn1 ZINC000116113789 344727238 /nfs/dbraw/zinc/72/72/38/344727238.db2.gz TZBPVAIOPQAFJD-JTQLQIEISA-N 0 0 246.314 1.286 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1ccon1 ZINC000259762413 344691678 /nfs/dbraw/zinc/69/16/78/344691678.db2.gz HKBFJXSPMUJCQJ-IUCAKERBSA-N 0 0 219.244 1.487 10 30 BDEERN Cc1c[nH]nc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000259963092 344702188 /nfs/dbraw/zinc/70/21/88/344702188.db2.gz SMQINEDPFVMLME-DTWKUNHWSA-N 0 0 218.260 1.140 10 30 BDEERN COc1ccccc1[C@@H](C)OS(C)(=O)=O ZINC000166230729 344807386 /nfs/dbraw/zinc/80/73/86/344807386.db2.gz WALAEVZXYZTNGJ-MRVPVSSYSA-N 0 0 230.285 1.732 10 30 BDEERN N#CCc1cc(OC(F)(F)F)c(O)cn1 ZINC000238661264 344821880 /nfs/dbraw/zinc/82/18/80/344821880.db2.gz TXXVNXKXOJZJMR-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN C[C@H](C#N)n1cnc(Cl)c(Cl)c1=O ZINC000166296666 344846280 /nfs/dbraw/zinc/84/62/80/344846280.db2.gz MIRNJDVDGKBVNS-SCSAIBSYSA-N 0 0 218.043 1.635 10 30 BDEERN C#C[C@@H](C)Oc1cc(Br)nc(C)n1 ZINC000235241327 344856011 /nfs/dbraw/zinc/85/60/11/344856011.db2.gz CWCGCVJNWMVLIA-ZCFIWIBFSA-N 0 0 241.088 1.948 10 30 BDEERN C[C@@H](S)C(=O)N1CCS[C@H](C)C1 ZINC000235262924 344862462 /nfs/dbraw/zinc/86/24/62/344862462.db2.gz UKMKERIOCUOHIO-RNFRBKRXSA-N 0 0 205.348 1.269 10 30 BDEERN C[C@@H]1CCN(C(=O)CCS)[C@@H](C)C1 ZINC000235267577 344863796 /nfs/dbraw/zinc/86/37/96/344863796.db2.gz BDVWTVHVXHNUJU-BDAKNGLRSA-N 0 0 201.335 1.953 10 30 BDEERN CC(C)(C#N)C(=O)N[C@H]1Cc2ccccc2[C@@H]1O ZINC000178692254 534975883 /nfs/dbraw/zinc/97/58/83/534975883.db2.gz YKDHEAOKTPGVNG-RYUDHWBXSA-N 0 0 244.294 1.311 10 30 BDEERN Cn1ncnc1C[C@]1(C#N)CCCS1 ZINC000166446319 344898665 /nfs/dbraw/zinc/89/86/65/344898665.db2.gz KKIZSGSHQFXDIX-VIFPVBQESA-N 0 0 208.290 1.147 10 30 BDEERN C[C@@](O)(C=O)c1cccc(Br)c1F ZINC000235418785 344906239 /nfs/dbraw/zinc/90/62/39/344906239.db2.gz MFZMJBJYCQLVHE-SECBINFHSA-N 0 0 247.063 1.995 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000235560248 344938231 /nfs/dbraw/zinc/93/82/31/344938231.db2.gz VOOSEYNNJNTWFQ-XHNCKOQMSA-N 0 0 201.335 2.000 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]1(C)C(C)(C)OC ZINC000301007198 537875014 /nfs/dbraw/zinc/87/50/14/537875014.db2.gz NTYPMTCHRYVKMV-NEPJUHHUSA-N 0 0 230.304 1.768 10 30 BDEERN COc1cc2cc(C#N)c(=O)n(C)c2cc1OC ZINC000011728028 344984120 /nfs/dbraw/zinc/98/41/20/344984120.db2.gz MCVPTIBCBZJQDD-UHFFFAOYSA-N 0 0 244.250 1.427 10 30 BDEERN N#Cc1cc(NC(N)=S)ccc1Cl ZINC000238577490 345080563 /nfs/dbraw/zinc/08/05/63/345080563.db2.gz YUBMFZXTBILCBG-UHFFFAOYSA-N 0 0 211.677 1.867 10 30 BDEERN N#Cc1cncc(F)c1OC(F)(F)F ZINC000238584845 345082477 /nfs/dbraw/zinc/08/24/77/345082477.db2.gz OQUGTJFAKNJJAO-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN Cc1nn(C)c(N[C@H]2CCC[C@@H]2C#N)c1[N+](=O)[O-] ZINC000408329477 345176580 /nfs/dbraw/zinc/17/65/80/345176580.db2.gz NCRXHXKDTJFBNF-BDAKNGLRSA-N 0 0 249.274 1.741 10 30 BDEERN Cn1nccc1C1CCN(C(=O)CC#N)CC1 ZINC000408318846 345141975 /nfs/dbraw/zinc/14/19/75/345141975.db2.gz KDYVBPNFTWOHJI-UHFFFAOYSA-N 0 0 232.287 1.040 10 30 BDEERN C=C(C)CNC(=O)N(C)[C@H](C)c1cnn(C)c1 ZINC000156288392 345142197 /nfs/dbraw/zinc/14/21/97/345142197.db2.gz YBIOUKNKJJKKSO-SNVBAGLBSA-N 0 0 236.319 1.699 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)CC[C@H]1C ZINC000227050092 345246522 /nfs/dbraw/zinc/24/65/22/345246522.db2.gz IVMFPHTYZYLEAQ-HOSYDEDBSA-N 0 0 209.289 1.489 10 30 BDEERN C#CCNC(=O)c1cccc(N)c1Cl ZINC000158698934 345353818 /nfs/dbraw/zinc/35/38/18/345353818.db2.gz ZQHAHMFGFAXQHL-UHFFFAOYSA-N 0 0 208.648 1.285 10 30 BDEERN COc1c2ccccc2nn1C[C@@](C)(N)C#N ZINC000113303462 345753488 /nfs/dbraw/zinc/75/34/88/345753488.db2.gz ZNOPERYTBHNYGM-LBPRGKRZSA-N 0 0 230.271 1.286 10 30 BDEERN COc1c2ccccc2nn1C[C@](C)(N)C#N ZINC000113303464 345753535 /nfs/dbraw/zinc/75/35/35/345753535.db2.gz ZNOPERYTBHNYGM-GFCCVEGCSA-N 0 0 230.271 1.286 10 30 BDEERN C=C[C@@](C)(CO)CC(=O)OC(C)(C)C ZINC000215428342 345847015 /nfs/dbraw/zinc/84/70/15/345847015.db2.gz PMWZZMJUBJDEPI-LLVKDONJSA-N 0 0 200.278 1.903 10 30 BDEERN C=CC[C@@H]([C@H](C)O)S(=O)(=O)c1ccccc1 ZINC000034522181 345830889 /nfs/dbraw/zinc/83/08/89/345830889.db2.gz VIXMDAPAOKIICB-JQWIXIFHSA-N 0 0 240.324 1.786 10 30 BDEERN OCCC#Cc1ccc(F)c(F)c1F ZINC000061837675 345957384 /nfs/dbraw/zinc/95/73/84/345957384.db2.gz JKFVXVNXSBKRKS-UHFFFAOYSA-N 0 0 200.159 1.838 10 30 BDEERN CC[C@H]1CC[C@H](C)N1S(=O)(=O)CC#N ZINC000136161327 345948415 /nfs/dbraw/zinc/94/84/15/345948415.db2.gz BYARQQZNNCEOQH-IUCAKERBSA-N 0 0 216.306 1.103 10 30 BDEERN CC[C@@](C)(C#N)C(=O)NCC[C@@H]1CCCO1 ZINC000136226605 346174162 /nfs/dbraw/zinc/17/41/62/346174162.db2.gz YTZHEMVXDGZJHM-JQWIXIFHSA-N 0 0 224.304 1.612 10 30 BDEERN CC(=O)[C@@H](C)N(C)c1cccc(C#N)c1 ZINC000061954396 346183583 /nfs/dbraw/zinc/18/35/83/346183583.db2.gz MZCYLQOPLXRDFS-SECBINFHSA-N 0 0 202.257 1.972 10 30 BDEERN N#Cc1sc(NC2CC2)c(C#N)c1N ZINC000236353723 346230763 /nfs/dbraw/zinc/23/07/63/346230763.db2.gz ZPSZJWANKMMMLI-UHFFFAOYSA-N 0 0 204.258 1.648 10 30 BDEERN Nc1cc(C(=O)NO)ccc1Br ZINC000236339580 346226173 /nfs/dbraw/zinc/22/61/73/346226173.db2.gz KMRHBAAPIPYCAC-UHFFFAOYSA-N 0 0 231.049 1.150 10 30 BDEERN Cc1cccc(C)c1OC[C@@](C)(N)C#N ZINC000045209968 179047598 /nfs/dbraw/zinc/04/75/98/179047598.db2.gz MJCHRSJNLSOEMA-LBPRGKRZSA-N 0 0 204.273 1.923 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@@H](O)C2)cc(C#N)n1 ZINC000587313866 346359802 /nfs/dbraw/zinc/35/98/02/346359802.db2.gz YVKCSWOASMVXOH-ZWNOBZJWSA-N 0 0 231.299 1.399 10 30 BDEERN Cc1cccc(N(CC/C(N)=N/O)C2CC2)n1 ZINC000042546647 179117126 /nfs/dbraw/zinc/11/71/26/179117126.db2.gz ONJXSYIGOMLXHX-UHFFFAOYSA-N 0 0 234.303 1.495 10 30 BDEERN CCOC(=O)/C(=C(\C)OCC)[N+](=O)[O-] ZINC000167439228 346709408 /nfs/dbraw/zinc/70/94/08/346709408.db2.gz CSOYUUGYEHAGFN-SREVYHEPSA-N 0 0 203.194 1.094 10 30 BDEERN CCC[C@H]1C[C@@H]1NC(=O)c1ccc(C#N)cn1 ZINC000075374152 347138947 /nfs/dbraw/zinc/13/89/47/347138947.db2.gz VOGBHXFCRBCGRP-JQWIXIFHSA-N 0 0 229.283 1.872 10 30 BDEERN Cc1ncc(CN[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000309717979 347146332 /nfs/dbraw/zinc/14/63/32/347146332.db2.gz UVUQIHRAPPKMDX-VXGBXAGGSA-N 0 0 216.288 1.567 10 30 BDEERN C/[N+]([O-])=C/c1cccc(-c2ccccn2)n1 ZINC000616434099 347178812 /nfs/dbraw/zinc/17/88/12/347178812.db2.gz DGVXCSRANFMOFW-DHDCSXOGSA-N 0 0 214.248 1.594 10 30 BDEERN C[C@H](C#N)N1C[C@@H](C(F)(F)F)OC(C)(C)C1 ZINC000336351280 136746611 /nfs/dbraw/zinc/74/66/11/136746611.db2.gz IWPDBIJONCHQQL-SFYZADRCSA-N 0 0 236.237 1.940 10 30 BDEERN N#Cc1ccccc1C[C@H]1C[NH2+][C@@H](C(=O)[O-])C1 ZINC000199481522 347434938 /nfs/dbraw/zinc/43/49/38/347434938.db2.gz LMXYNNZXNRORJH-BXKDBHETSA-N 0 0 230.267 1.163 10 30 BDEERN C[C@H]1CCC[C@H](C)C1OS(C)(=O)=O ZINC000149849915 347533524 /nfs/dbraw/zinc/53/35/24/347533524.db2.gz FYQFRWZRVYXDNM-YUMQZZPRSA-N 0 0 206.307 1.787 10 30 BDEERN CO[C@]1(C[NH2+][C@H]2CCCC[C@H]2C#N)CCOC1 ZINC000252830833 347604384 /nfs/dbraw/zinc/60/43/84/347604384.db2.gz LTFRYSZZCFZEMU-AVGNSLFASA-N 0 0 238.331 1.464 10 30 BDEERN CC(C)n1nnnc1CN1CCC[C@@H](CC#N)C1 ZINC000595617267 348289584 /nfs/dbraw/zinc/28/95/84/348289584.db2.gz XLVXWIHIZWMVLR-NSHDSACASA-N 0 0 248.334 1.380 10 30 BDEERN C[C@H](CN[C@H]1CCCC[C@H]1C#N)S(C)(=O)=O ZINC000595690004 348315911 /nfs/dbraw/zinc/31/59/11/348315911.db2.gz OFHKUMIVAMETAE-VWYCJHECSA-N 0 0 244.360 1.091 10 30 BDEERN Cc1ccnc(N2C[C@@H](F)C[C@H]2CO)c1C#N ZINC000364657204 179433500 /nfs/dbraw/zinc/43/35/00/179433500.db2.gz LTNFJWOZRUPVPX-UWVGGRQHSA-N 0 0 235.262 1.171 10 30 BDEERN N#CCC(O)(C(F)(F)F)C(F)(F)F ZINC000205362795 348498684 /nfs/dbraw/zinc/49/86/84/348498684.db2.gz LRROJOCBCSCTQV-UHFFFAOYSA-N 0 0 207.073 1.756 10 30 BDEERN CN1C[C@@H](CNc2ccc(F)cc2C#N)CC1=O ZINC000596489771 348559762 /nfs/dbraw/zinc/55/97/62/348559762.db2.gz DUSLJIYZHJTDAR-SECBINFHSA-N 0 0 247.273 1.588 10 30 BDEERN C=CCSCc1cc(=O)c(O)cn1C ZINC000039097214 348898888 /nfs/dbraw/zinc/89/88/88/348898888.db2.gz HWJTYYFLGIJDED-UHFFFAOYSA-N 0 0 211.286 1.510 10 30 BDEERN COC(=O)C[C@H](C#N)c1ccc(OC)cc1 ZINC000057499868 349146828 /nfs/dbraw/zinc/14/68/28/349146828.db2.gz OIMMMGCXPLWQRO-SNVBAGLBSA-N 0 0 219.240 1.865 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000616578572 349125389 /nfs/dbraw/zinc/12/53/89/349125389.db2.gz WXGAWPVTZXUJJT-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN CCOC(=O)c1ccc(NN=C(C#N)C#N)cc1 ZINC000059449466 349214355 /nfs/dbraw/zinc/21/43/55/349214355.db2.gz FSJDMZWOBVIXBE-UHFFFAOYSA-N 0 0 242.238 1.678 10 30 BDEERN C=CC[C@@]1(C(=O)OCC)C[C@H](C)OC1=O ZINC000255967317 349371828 /nfs/dbraw/zinc/37/18/28/349371828.db2.gz CNMRGGPDQFEGBB-KWQFWETISA-N 0 0 212.245 1.447 10 30 BDEERN N#Cc1c[nH]c(C(=O)N[C@@H]2CCCC[C@H]2CO)c1 ZINC000084058442 191008259 /nfs/dbraw/zinc/00/82/59/191008259.db2.gz XIIBWFGDRZGNER-WDEREUQCSA-N 0 0 247.298 1.167 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)Nc2ccc(C#N)cn2)O1 ZINC000131660882 191016524 /nfs/dbraw/zinc/01/65/24/191016524.db2.gz QTDVIXNGNZXTCA-WPRPVWTQSA-N 0 0 231.255 1.459 10 30 BDEERN O=CC[C@H](O)c1ccc2ncccc2c1 ZINC000159385214 350089307 /nfs/dbraw/zinc/08/93/07/350089307.db2.gz XGRGGXGTNIWJBN-LBPRGKRZSA-N 0 0 201.225 1.857 10 30 BDEERN Cc1nc2nc(N)c(C#N)c(C)c2nc1C ZINC000205494412 180114508 /nfs/dbraw/zinc/11/45/08/180114508.db2.gz MYZFSVXFOCDGMV-UHFFFAOYSA-N 0 0 213.244 1.404 10 30 BDEERN CC[C@H](N[C@@H]1CCCC[C@@H]1C#N)C(=O)OC ZINC000304554910 350163177 /nfs/dbraw/zinc/16/31/77/350163177.db2.gz VABGZKKWWPWCAG-OUAUKWLOSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1nc2ccccc2n1C[C@H](C)/C(N)=N/O ZINC000036987097 180103215 /nfs/dbraw/zinc/10/32/15/180103215.db2.gz JSLWJNYZPQHDCG-QMMMGPOBSA-N 0 0 232.287 1.727 10 30 BDEERN CCc1c(C)[nH]c2c(c1=O)[C@H](C)C(=O)N2 ZINC000100102847 191062179 /nfs/dbraw/zinc/06/21/79/191062179.db2.gz PXGJCZPPRPYKFY-XNCJUZBTSA-N 0 0 206.245 1.874 10 30 BDEERN C=CCCCn1nnc(N)c1-c1ccnn1C ZINC000725257744 538067443 /nfs/dbraw/zinc/06/74/43/538067443.db2.gz VMKLUOHPPQWMCA-UHFFFAOYSA-N 0 0 232.291 1.227 10 30 BDEERN Cc1ncn(C[C@](C)(C#N)NC(C)C)c1C ZINC000051928016 180288367 /nfs/dbraw/zinc/28/83/67/180288367.db2.gz DYFRYPPHPXHXTO-LBPRGKRZSA-N 0 0 220.320 1.780 10 30 BDEERN Cc1ncn(C[C@@H](C#N)NC(C)C)c1C ZINC000051928051 180287492 /nfs/dbraw/zinc/28/74/92/180287492.db2.gz NUGMXGSNZIVTHX-LLVKDONJSA-N 0 0 206.293 1.390 10 30 BDEERN Cc1nn(-c2ccc(C#N)cc2)c(C)c1N ZINC000035728326 180326946 /nfs/dbraw/zinc/32/69/46/180326946.db2.gz PEUCFBIUJHUKLJ-UHFFFAOYSA-N 0 0 212.256 1.943 10 30 BDEERN Cc1nn(C)c(N2CCCC[C@H]2C)c1C#N ZINC000104310960 180355399 /nfs/dbraw/zinc/35/53/99/180355399.db2.gz ZBEAMUKTHTYPDZ-SECBINFHSA-N 0 0 218.304 1.979 10 30 BDEERN Cc1nn(C)c(OCC(F)(F)F)c1C#N ZINC000104311014 180360856 /nfs/dbraw/zinc/36/08/56/180360856.db2.gz LPWUENAYAAOYJQ-UHFFFAOYSA-N 0 0 219.166 1.541 10 30 BDEERN Cc1nn(C)c(Oc2cccc(N)c2)c1C#N ZINC000104443506 180361035 /nfs/dbraw/zinc/36/10/35/180361035.db2.gz VUCKLFYTANQXSA-UHFFFAOYSA-N 0 0 228.255 1.975 10 30 BDEERN Cc1nn(C)c(Oc2cccc(C#N)c2)c1N ZINC000036749547 180361045 /nfs/dbraw/zinc/36/10/45/180361045.db2.gz OSRHHZXBLIMUQX-UHFFFAOYSA-N 0 0 228.255 1.975 10 30 BDEERN N#CCc1cn(CCF)nc1-c1cnccn1 ZINC000409437091 350479670 /nfs/dbraw/zinc/47/96/70/350479670.db2.gz DKRCITLCJLPBNJ-UHFFFAOYSA-N 0 0 231.234 1.376 10 30 BDEERN Cc1nnc(C)n1/N=C/c1ccccc1F ZINC000000228376 180399435 /nfs/dbraw/zinc/39/94/35/180399435.db2.gz HTHLIBMPVJUXKS-NTUHNPAUSA-N 0 0 218.235 1.916 10 30 BDEERN Cc1ccc([S@@](=O)C[C@@H]2CO2)c(C)c1 ZINC000228456769 350543478 /nfs/dbraw/zinc/54/34/78/350543478.db2.gz AMMLJJADLLCRCX-HZMBPMFUSA-N 0 0 210.298 1.810 10 30 BDEERN Cc1nnc(N[C@H]2CCO[C@@H]2C)c(C#N)c1C ZINC000149796367 180437259 /nfs/dbraw/zinc/43/72/59/180437259.db2.gz KDJLAMMIGDMVEP-KOLCDFICSA-N 0 0 232.287 1.554 10 30 BDEERN Cn1ccc(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000124764418 350712813 /nfs/dbraw/zinc/71/28/13/350712813.db2.gz KGOJRGUYVRZLLK-ONGXEEELSA-N 0 0 204.277 1.202 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)CC[C@@H]1C ZINC000222260454 350777946 /nfs/dbraw/zinc/77/79/46/350777946.db2.gz IVMFPHTYZYLEAQ-JBLDHEPKSA-N 0 0 209.289 1.489 10 30 BDEERN CC(=O)N1CC[C@H](c2cccc(C#N)c2)C1 ZINC000616611100 350809939 /nfs/dbraw/zinc/80/99/39/350809939.db2.gz ANFBOQVMZXOQPE-ZDUSSCGKSA-N 0 0 214.268 1.894 10 30 BDEERN N#Cc1c(Cl)csc1NC(N)=O ZINC000306691648 350845633 /nfs/dbraw/zinc/84/56/33/350845633.db2.gz OHWSEEJZCNZRAQ-UHFFFAOYSA-N 0 0 201.638 1.764 10 30 BDEERN CN(CC#N)C(=O)[C@H]1CCCC1(F)F ZINC000306699438 350848993 /nfs/dbraw/zinc/84/89/93/350848993.db2.gz DJMDVOONKHBBSI-SSDOTTSWSA-N 0 0 202.204 1.404 10 30 BDEERN COc1cnc(C(F)(F)F)c(C#N)c1 ZINC000306709970 350859251 /nfs/dbraw/zinc/85/92/51/350859251.db2.gz VMZGJKMAEYZEKS-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC(C)(C)OC(=O)N1CCCC[C@@]1(C=O)CO ZINC000306736326 350907272 /nfs/dbraw/zinc/90/72/72/350907272.db2.gz XJUMUQLVJGEHRJ-GFCCVEGCSA-N 0 0 243.303 1.337 10 30 BDEERN CO[C@@H]1CCC[C@H]1C1(C=O)CCOCC1 ZINC000306721216 350888777 /nfs/dbraw/zinc/88/87/77/350888777.db2.gz DJVXXBYKJBWHNU-GHMZBOCLSA-N 0 0 212.289 1.797 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H](CC#N)C1 ZINC000397618107 350952298 /nfs/dbraw/zinc/95/22/98/350952298.db2.gz KLPIXTNYBJERJM-WOPDTQHZSA-N 0 0 236.315 1.564 10 30 BDEERN N#C[C@H](CO)c1nc2ccccc2s1 ZINC000063064387 351046605 /nfs/dbraw/zinc/04/66/05/351046605.db2.gz KCFATLORRCFPHX-SSDOTTSWSA-N 0 0 204.254 1.896 10 30 BDEERN CC(=O)N1CCNC[C@@H]1c1ccccc1C#N ZINC000616636013 351121072 /nfs/dbraw/zinc/12/10/72/351121072.db2.gz IPADSCCFQXCPPJ-CYBMUJFWSA-N 0 0 229.283 1.051 10 30 BDEERN CCn1nc(C)cc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000090123520 363012348 /nfs/dbraw/zinc/01/23/48/363012348.db2.gz QWWNQRNKHORXML-GHMZBOCLSA-N 0 0 246.314 1.634 10 30 BDEERN C[C@H](CC#N)N(C)c1cc(Cl)ncn1 ZINC000063097743 351140696 /nfs/dbraw/zinc/14/06/96/351140696.db2.gz YWDFHLZXJUQSRM-SSDOTTSWSA-N 0 0 210.668 1.868 10 30 BDEERN C#CCN(C)c1ccncc1Br ZINC000159965667 351144594 /nfs/dbraw/zinc/14/45/94/351144594.db2.gz FSZHUPFMLIHTPK-UHFFFAOYSA-N 0 0 225.089 1.914 10 30 BDEERN CC(=O)N1CCO[C@@H](c2ccccc2C#N)CC1 ZINC000616666525 351226784 /nfs/dbraw/zinc/22/67/84/351226784.db2.gz WXDPOROOLPRTFH-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN C[C@@H](CS)Cn1cc(F)ccc1=O ZINC000306879882 351271023 /nfs/dbraw/zinc/27/10/23/351271023.db2.gz JYTKLVWZDJOMBV-SSDOTTSWSA-N 0 0 201.266 1.553 10 30 BDEERN O=C(NO)c1c(Cl)nc2sccn21 ZINC000306973586 351395402 /nfs/dbraw/zinc/39/54/02/351395402.db2.gz XIJCXSDDGSWBDU-UHFFFAOYSA-N 0 0 217.637 1.168 10 30 BDEERN O=C(C#CBr)N1C[C@@H]2CCC[C@@H]2C1 ZINC000306924479 351342956 /nfs/dbraw/zinc/34/29/56/351342956.db2.gz JKGQPIWETIPTOC-DTORHVGOSA-N 0 0 242.116 1.601 10 30 BDEERN C=C[C@@H](NN)c1cncc(Br)c1 ZINC000129364560 351344206 /nfs/dbraw/zinc/34/42/06/351344206.db2.gz SFTNVPVXYPVOLC-MRVPVSSYSA-N 0 0 228.093 1.535 10 30 BDEERN CC[C@H]1C[C@H]1NC(=O)C#CBr ZINC000307017182 351422831 /nfs/dbraw/zinc/42/28/31/351422831.db2.gz PQSVJEATINDHRL-NKWVEPMBSA-N 0 0 216.078 1.257 10 30 BDEERN C#Cc1nnc(-c2cc(Br)c[nH]2)o1 ZINC000307166174 351530844 /nfs/dbraw/zinc/53/08/44/351530844.db2.gz OHCMGUVJXUSAGZ-UHFFFAOYSA-N 0 0 238.044 1.809 10 30 BDEERN O=C(C#CBr)NCc1ccoc1 ZINC000307168850 351542651 /nfs/dbraw/zinc/54/26/51/351542651.db2.gz WDZLHMBCBRYQRD-UHFFFAOYSA-N 0 0 228.045 1.252 10 30 BDEERN Cc1cc(Br)cc(N/C(N)=N/O)c1 ZINC000232053869 351605203 /nfs/dbraw/zinc/60/52/03/351605203.db2.gz VFZKWNJOHZEYIV-UHFFFAOYSA-N 0 0 244.092 1.873 10 30 BDEERN CC[C@H](C)[C@H](COS(C)(=O)=O)OC ZINC000307254084 351788679 /nfs/dbraw/zinc/78/86/79/351788679.db2.gz WUMIAXIYHSMHRU-YUMQZZPRSA-N 0 0 210.295 1.024 10 30 BDEERN C[C@@](O)(C=O)c1cc(F)c(F)cc1F ZINC000307307084 351932035 /nfs/dbraw/zinc/93/20/35/351932035.db2.gz UPVHACWRFHPEAU-SECBINFHSA-N 0 0 204.147 1.510 10 30 BDEERN CC(C)(CO)Sc1ccnc(C#N)c1 ZINC000307305328 351932896 /nfs/dbraw/zinc/93/28/96/351932896.db2.gz XDZLREDVLRKHTR-UHFFFAOYSA-N 0 0 208.286 1.816 10 30 BDEERN C=C(Cl)Cn1ccc(=O)[nH]c1=S ZINC000168372824 351985829 /nfs/dbraw/zinc/98/58/29/351985829.db2.gz CXXQHZXBYUGLLR-UHFFFAOYSA-N 0 0 202.666 1.285 10 30 BDEERN C[C@H](NC(=O)C#CBr)[C@H]1CC1(C)C ZINC000307336242 352053674 /nfs/dbraw/zinc/05/36/74/352053674.db2.gz BUAHCIXHJPWEIQ-JGVFFNPUSA-N 0 0 244.132 1.893 10 30 BDEERN N#Cc1cc(F)cnc1I ZINC000307346960 352101740 /nfs/dbraw/zinc/10/17/40/352101740.db2.gz XFMGUVXVWSDPCV-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN C#CCCOC1CCC2(CC1)OCCO2 ZINC000164144892 352558461 /nfs/dbraw/zinc/55/84/61/352558461.db2.gz KPCXYMDSELJHLG-UHFFFAOYSA-N 0 0 210.273 1.712 10 30 BDEERN CCNC(=NN)c1nscc1Br ZINC000404850633 352594655 /nfs/dbraw/zinc/59/46/55/352594655.db2.gz QKTPMLQOOJTIBT-UHFFFAOYSA-N 0 0 249.137 1.135 10 30 BDEERN N#Cc1ccc(-c2nnc(N)s2)cc1 ZINC000019874319 187762307 /nfs/dbraw/zinc/76/23/07/187762307.db2.gz AOEWGJAUPQKSSQ-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN C=CC(=O)c1onc(CC)c1C(=O)OC ZINC000039101389 187765214 /nfs/dbraw/zinc/76/52/14/187765214.db2.gz SCORWQJHGNLPJS-UHFFFAOYSA-N 0 0 209.201 1.392 10 30 BDEERN Cc1cc(C)c(NC(=O)C/C(N)=N/O)c(C)c1 ZINC000036929697 187768228 /nfs/dbraw/zinc/76/82/28/187768228.db2.gz LVEISAAYMNPJKK-UHFFFAOYSA-N 0 0 235.287 1.687 10 30 BDEERN CC(C)(CO)Sc1ccnc(C#N)n1 ZINC000307520684 352633658 /nfs/dbraw/zinc/63/36/58/352633658.db2.gz RMUBLWRYIOMAAI-UHFFFAOYSA-N 0 0 209.274 1.211 10 30 BDEERN COc1cc(C(=O)C2=COCC2)sn1 ZINC000307677739 352755144 /nfs/dbraw/zinc/75/51/44/352755144.db2.gz MGARXCTVGKSWEP-UHFFFAOYSA-N 0 0 211.242 1.639 10 30 BDEERN C#CCNC(=O)C1(Br)CCCC1 ZINC000307692451 352957770 /nfs/dbraw/zinc/95/77/70/352957770.db2.gz SDYISJMOLNZUFN-UHFFFAOYSA-N 0 0 230.105 1.444 10 30 BDEERN C[S@](=O)CCC1(C#N)CCOCC1 ZINC000306575130 353026354 /nfs/dbraw/zinc/02/63/54/353026354.db2.gz JEUJGLZGBWNHHO-ZDUSSCGKSA-N 0 0 201.291 1.075 10 30 BDEERN CC(C)(O)CNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000232525262 353105148 /nfs/dbraw/zinc/10/51/48/353105148.db2.gz SPIVVOAVIGHQLE-UHFFFAOYSA-N 0 0 236.231 1.044 10 30 BDEERN N#Cc1cnc(C2CSC2)nc1Cl ZINC000405141130 353130434 /nfs/dbraw/zinc/13/04/34/353130434.db2.gz FQVNUOCTKOENQB-UHFFFAOYSA-N 0 0 211.677 1.832 10 30 BDEERN C=CC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000218844694 353387175 /nfs/dbraw/zinc/38/71/75/353387175.db2.gz FCSSFOMCSXOKMZ-VIFPVBQESA-N 0 0 225.288 1.999 10 30 BDEERN CC#CCNC(=O)N[C@@H]1COc2ccccc21 ZINC000135277463 353539731 /nfs/dbraw/zinc/53/97/31/353539731.db2.gz LRTVMCBLMUMALH-LLVKDONJSA-N 0 0 230.267 1.443 10 30 BDEERN C#CCCCC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000192114600 353542877 /nfs/dbraw/zinc/54/28/77/353542877.db2.gz UGLDSPUMBGWGPL-GFCCVEGCSA-N 0 0 246.314 1.245 10 30 BDEERN CC#CCNC(=O)N1CCS[C@@H](C)C1 ZINC000135937949 353585070 /nfs/dbraw/zinc/58/50/70/353585070.db2.gz NKAPLTRQSLJXIM-VIFPVBQESA-N 0 0 212.318 1.157 10 30 BDEERN COc1nc(N(C)C)sc1C=NO ZINC000252388284 363234986 /nfs/dbraw/zinc/23/49/86/363234986.db2.gz DIOYOUXKOFRLNE-UHFFFAOYSA-N 0 0 201.251 1.026 10 30 BDEERN C=CCNc1nc(N)c(C#N)nc1Cl ZINC000231480063 353606494 /nfs/dbraw/zinc/60/64/94/353606494.db2.gz GYQUJXOIDLSRMR-UHFFFAOYSA-N 0 0 209.640 1.182 10 30 BDEERN Cc1ccc(/C=N\n2c(C)nnc2C)o1 ZINC000000228438 188453179 /nfs/dbraw/zinc/45/31/79/188453179.db2.gz WQCHOIBSODLWNU-WDZFZDKYSA-N 0 0 204.233 1.679 10 30 BDEERN N#Cc1cc([C@@H]2COCCN2)ccc1F ZINC000076137191 188472048 /nfs/dbraw/zinc/47/20/48/188472048.db2.gz VFZQQKOMIQCDPA-NSHDSACASA-N 0 0 206.220 1.358 10 30 BDEERN N#CCCN(C(=O)[C@H]1CCCCO1)C1CC1 ZINC000050963400 181037113 /nfs/dbraw/zinc/03/71/13/181037113.db2.gz TUGHBTCLKRNUBO-LLVKDONJSA-N 0 0 222.288 1.460 10 30 BDEERN N#CCCN(C=O)c1nc2ccccc2o1 ZINC000029463878 181037340 /nfs/dbraw/zinc/03/73/40/181037340.db2.gz XFGMMXCGIFHLIR-UHFFFAOYSA-N 0 0 215.212 1.704 10 30 BDEERN N#CCN(CC#N)c1c(N)ccc(F)c1F ZINC000053163177 181040649 /nfs/dbraw/zinc/04/06/49/181040649.db2.gz ICDAJXDMKHMEFU-UHFFFAOYSA-N 0 0 222.198 1.401 10 30 BDEERN N#CCOc1ccc2c(c1)CCC(=O)N2 ZINC000019424621 181044144 /nfs/dbraw/zinc/04/41/44/181044144.db2.gz OQUMCWBFLIMPDF-UHFFFAOYSA-N 0 0 202.213 1.474 10 30 BDEERN N#CCS(=O)(=O)Cc1ccccc1F ZINC000058254948 181044174 /nfs/dbraw/zinc/04/41/74/181044174.db2.gz YFYAOMKHPHTGAL-UHFFFAOYSA-N 0 0 213.233 1.264 10 30 BDEERN N#CCc1noc(-c2ccc3c(c2)OCO3)n1 ZINC000073641306 181050516 /nfs/dbraw/zinc/05/05/16/181050516.db2.gz KDJPBNYGSRFFID-UHFFFAOYSA-N 0 0 229.195 1.531 10 30 BDEERN N#C[C@@H](NC[C@@H]1CCCO1)c1cccnc1 ZINC000037940132 181057328 /nfs/dbraw/zinc/05/73/28/181057328.db2.gz JUCLLWPJASUEIK-NWDGAFQWSA-N 0 0 217.272 1.415 10 30 BDEERN N#C[C@@H](C(=O)N[C@@H]1CCCOC1)c1ccccc1 ZINC000103964593 181054179 /nfs/dbraw/zinc/05/41/79/181054179.db2.gz TYNISXPHOMPYOG-CHWSQXEVSA-N 0 0 244.294 1.589 10 30 BDEERN N#C[C@@H](N)CCOc1ccc(F)cc1F ZINC000019666779 181055429 /nfs/dbraw/zinc/05/54/29/181055429.db2.gz YSSIMMNEUAJWFM-QMMMGPOBSA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@@H](N)CO[C@@H]1CCCc2ccccc21 ZINC000045325959 181055600 /nfs/dbraw/zinc/05/56/00/181055600.db2.gz VOJZKRPXOPUXMQ-DGCLKSJQSA-N 0 0 216.284 1.931 10 30 BDEERN N#C[C@@H](N)CCSc1nnc2ccccn21 ZINC000062459395 181055907 /nfs/dbraw/zinc/05/59/07/181055907.db2.gz XIJCAZLVMKTDHK-QMMMGPOBSA-N 0 0 233.300 1.062 10 30 BDEERN N#C[C@@H](NN)c1cccc(Br)c1 ZINC000057517243 181057001 /nfs/dbraw/zinc/05/70/01/181057001.db2.gz VJWGPDZQPMDGPW-MRVPVSSYSA-N 0 0 226.077 1.477 10 30 BDEERN N#C[C@H](Cc1ccc(O)c(O)c1)C(N)=S ZINC000026479557 181063564 /nfs/dbraw/zinc/06/35/64/181063564.db2.gz LSTFVBJCPOREHS-ZETCQYMHSA-N 0 0 222.269 1.687 10 30 BDEERN N#C[C@H](Cc1ccccc1)C(=O)N1CCOCC1 ZINC000034584292 181063999 /nfs/dbraw/zinc/06/39/99/181063999.db2.gz FSCSJPCSYNFZSV-ZDUSSCGKSA-N 0 0 244.294 1.228 10 30 BDEERN N#C[C@H](N)CSc1cc(F)ccc1F ZINC000045365871 181064918 /nfs/dbraw/zinc/06/49/18/181064918.db2.gz MMOSZNFSUWHWLC-ZETCQYMHSA-N 0 0 214.240 1.908 10 30 BDEERN N#C[C@H](NC[C@H]1CCCO1)c1cccc(O)c1 ZINC000037940093 181066081 /nfs/dbraw/zinc/06/60/81/181066081.db2.gz ZFHDYWNKLSNFDB-OLZOCXBDSA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 ZINC000033434165 181058159 /nfs/dbraw/zinc/05/81/59/181058159.db2.gz DHWGLHYYIVEIHP-QMMMGPOBSA-N 0 0 231.211 1.471 10 30 BDEERN C=C[C@@H](N[C@H](C)c1ncc(C)o1)C(=O)OC ZINC000301018560 363296880 /nfs/dbraw/zinc/29/68/80/363296880.db2.gz IWQRZGSSXGQHMA-RKDXNWHRSA-N 0 0 224.260 1.361 10 30 BDEERN N#C[C@H](C(=O)N1CCCOCC1)c1ccccc1 ZINC000061920827 181062399 /nfs/dbraw/zinc/06/23/99/181062399.db2.gz NBUYDPYLRNZNHH-ZDUSSCGKSA-N 0 0 244.294 1.543 10 30 BDEERN N#C[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 ZINC000011894492 181067737 /nfs/dbraw/zinc/06/77/37/181067737.db2.gz FXWUPSQVTARPTB-SSDOTTSWSA-N 0 0 222.194 1.841 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cccc(O)c1 ZINC000061889208 181068562 /nfs/dbraw/zinc/06/85/62/181068562.db2.gz GYDJNNXXTFWECD-PWSUYJOCSA-N 0 0 230.267 1.814 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)NC[C@H]1COCCO1 ZINC000330057377 133994592 /nfs/dbraw/zinc/99/45/92/133994592.db2.gz XJPWFZXPSIPXPL-DCAQKATOSA-N 0 0 243.303 1.173 10 30 BDEERN N#C[C@H]1CCC[C@H]1N1CC[C@H](N2CCOCC2)C1 ZINC000062980026 181069038 /nfs/dbraw/zinc/06/90/38/181069038.db2.gz WIXMJOUMYBEAGD-HZSPNIEDSA-N 0 0 249.358 1.085 10 30 BDEERN N#Cc1cc(Br)nc(C=O)c1 ZINC000095765446 181082723 /nfs/dbraw/zinc/08/27/23/181082723.db2.gz DWGLRHITSLFJFS-UHFFFAOYSA-N 0 0 211.018 1.528 10 30 BDEERN C#CCNC(=O)[C@@H](C)N(C)c1cccc(C#N)c1 ZINC000061956941 188582445 /nfs/dbraw/zinc/58/24/45/188582445.db2.gz NIZAWUIIAZMRRA-LLVKDONJSA-N 0 0 241.294 1.132 10 30 BDEERN N#Cc1cc(Cl)ccc1-n1cnnn1 ZINC000095756006 181085503 /nfs/dbraw/zinc/08/55/03/181085503.db2.gz ZIHHWVTYLSHIPU-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN C#CCSCCNC(=O)OC(C)C ZINC000231939655 363358542 /nfs/dbraw/zinc/35/85/42/363358542.db2.gz HAEFUDMCRBIBDI-UHFFFAOYSA-N 0 0 201.291 1.487 10 30 BDEERN N#Cc1cc(N)ccc1OCCCn1ccnc1 ZINC000049326974 181089108 /nfs/dbraw/zinc/08/91/08/181089108.db2.gz XGCFBZIFFXRQSW-UHFFFAOYSA-N 0 0 242.282 1.806 10 30 BDEERN N#Cc1cc(N)cnc1NC[C@@H]1CCCCO1 ZINC000042814067 181089718 /nfs/dbraw/zinc/08/97/18/181089718.db2.gz PLIDOQUVMRBDQV-NSHDSACASA-N 0 0 232.287 1.516 10 30 BDEERN N#Cc1ccc(C(=O)Nc2ccc(N)nc2)cc1 ZINC000061680321 181101682 /nfs/dbraw/zinc/10/16/82/181101682.db2.gz GBQYLMMWQUARHK-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1ccc(CSC[C@@H](O)CO)cc1 ZINC000058239972 181110866 /nfs/dbraw/zinc/11/08/66/181110866.db2.gz VYIHLDUIPPWLMI-NSHDSACASA-N 0 0 223.297 1.145 10 30 BDEERN N#Cc1ccc(NCCn2cccn2)c(N)c1 ZINC000042539364 181122205 /nfs/dbraw/zinc/12/22/05/181122205.db2.gz XQELOJSCKAFMQW-UHFFFAOYSA-N 0 0 227.271 1.449 10 30 BDEERN N#Cc1ccc(N2C(=O)[C@@H]3C[C@@H]3C2=O)cc1 ZINC000037517311 181114582 /nfs/dbraw/zinc/11/45/82/181114582.db2.gz SBLGRQUOAHGSNY-AOOOYVTPSA-N 0 0 212.208 1.068 10 30 BDEERN N#Cc1ccc(N2CCNC2=S)cc1 ZINC000090567347 181115638 /nfs/dbraw/zinc/11/56/38/181115638.db2.gz MMFKGKGVBSQAOC-UHFFFAOYSA-N 0 0 203.270 1.253 10 30 BDEERN N#Cc1ccc(N2C[C@H](C#N)CC2=O)cc1 ZINC000033433176 181117603 /nfs/dbraw/zinc/11/76/03/181117603.db2.gz IJCUYZGMWJELRF-JTQLQIEISA-N 0 0 211.224 1.435 10 30 BDEERN N#Cc1ccc(NC(=O)c2ccon2)nc1 ZINC000051953359 181119197 /nfs/dbraw/zinc/11/91/97/181119197.db2.gz DZFPSKDDOJHWBJ-UHFFFAOYSA-N 0 0 214.184 1.194 10 30 BDEERN N#Cc1ccc(NC(=O)c2ccc(=O)[nH]c2)cc1 ZINC000006619358 181119308 /nfs/dbraw/zinc/11/93/08/181119308.db2.gz FIKFESNXBAMZBJ-UHFFFAOYSA-N 0 0 239.234 1.499 10 30 BDEERN N#Cc1cccc(-c2csc(N)n2)n1 ZINC000072204217 181133919 /nfs/dbraw/zinc/13/39/19/181133919.db2.gz FGYXJWZIZGCRRR-UHFFFAOYSA-N 0 0 202.242 1.659 10 30 BDEERN N#Cc1cccc(CNCc2cnccn2)c1 ZINC000054766455 181138176 /nfs/dbraw/zinc/13/81/76/181138176.db2.gz DUCZPDKLKYZNEU-UHFFFAOYSA-N 0 0 224.267 1.638 10 30 BDEERN N#Cc1ccccc1N1CCC[C@H]1C(N)=O ZINC000020295063 181146957 /nfs/dbraw/zinc/14/69/57/181146957.db2.gz YWXPLGBLPUDGOI-NSHDSACASA-N 0 0 215.256 1.012 10 30 BDEERN N#Cc1ccccc1NCCN1CCOCC1 ZINC000020077207 181147709 /nfs/dbraw/zinc/14/77/09/181147709.db2.gz SYZXTUDLBFIWIT-UHFFFAOYSA-N 0 0 231.299 1.302 10 30 BDEERN N#Cc1ccnc(NC2CCC(C(N)=O)CC2)c1 ZINC000038092121 181156350 /nfs/dbraw/zinc/15/63/50/181156350.db2.gz HDDDRLBYJYNBJW-UHFFFAOYSA-N 0 0 244.298 1.409 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000231318836 181157701 /nfs/dbraw/zinc/15/77/01/181157701.db2.gz TZPOHDBOXKGQQO-MWLCHTKSSA-N 0 0 232.287 1.311 10 30 BDEERN CC[C@@H](C#C[Si](C)(C)C)O[C@H]1CCOC1=O ZINC000196006980 491069690 /nfs/dbraw/zinc/06/96/90/491069690.db2.gz MWCZJUQVZWDOPQ-QWRGUYRKSA-N 0 0 240.375 1.978 10 30 BDEERN N#Cc1cnc(NCc2ccc(N)c(O)c2)nc1 ZINC000090568225 181163148 /nfs/dbraw/zinc/16/31/48/181163148.db2.gz SYEYTNSQKBAINW-UHFFFAOYSA-N 0 0 241.254 1.248 10 30 BDEERN N#Cc1nc(C(=O)Nc2ccc(F)cc2)oc1N ZINC000095616735 181167062 /nfs/dbraw/zinc/16/70/62/181167062.db2.gz MNLAXARDUHQWGH-UHFFFAOYSA-N 0 0 246.201 1.520 10 30 BDEERN N#Cc1nc(COCc2ccccc2)oc1N ZINC000001649647 181168207 /nfs/dbraw/zinc/16/82/07/181168207.db2.gz INXWPKXPEASLEZ-UHFFFAOYSA-N 0 0 229.239 1.845 10 30 BDEERN N/C(=N\O)c1ccccc1OCc1ccncc1 ZINC000019425665 181181225 /nfs/dbraw/zinc/18/12/25/181181225.db2.gz HBOSOYNOVZOENH-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(=N\O)c1cccnc1Sc1ccccn1 ZINC000019847830 181181034 /nfs/dbraw/zinc/18/10/34/181181034.db2.gz XESWWBJKJQXZQK-UHFFFAOYSA-N 0 0 246.295 1.722 10 30 BDEERN N/C(=N\O)c1cccc(OCc2ccccn2)c1 ZINC000019513512 181181797 /nfs/dbraw/zinc/18/17/97/181181797.db2.gz VTEWIONNIDIXBE-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(=N\O)c1ccc(OCc2ccco2)nc1 ZINC000019429574 181181800 /nfs/dbraw/zinc/18/18/00/181181800.db2.gz CTZGRIUNYDCNBS-UHFFFAOYSA-N 0 0 233.227 1.348 10 30 BDEERN N/C(CCOCc1ccc2c(c1)OCO2)=N\O ZINC000019425116 181182480 /nfs/dbraw/zinc/18/24/80/181182480.db2.gz VKIFGMGFHBZYAS-UHFFFAOYSA-N 0 0 238.243 1.068 10 30 BDEERN N/C(CC(=O)Nc1ccc2c(c1)CCC2)=N\O ZINC000036929748 181182672 /nfs/dbraw/zinc/18/26/72/181182672.db2.gz FJKJKDVCQUVXSG-UHFFFAOYSA-N 0 0 233.271 1.250 10 30 BDEERN CC#CC[C@H](NN)[C@@H]1SCCS[C@@H]1C ZINC000229731881 355274361 /nfs/dbraw/zinc/27/43/61/355274361.db2.gz XOIMVHZLPGSYAX-KXUCPTDWSA-N 0 0 230.402 1.469 10 30 BDEERN COc1ccccc1[C@H](C)OS(C)(=O)=O ZINC000166230601 355337588 /nfs/dbraw/zinc/33/75/88/355337588.db2.gz WALAEVZXYZTNGJ-QMMMGPOBSA-N 0 0 230.285 1.732 10 30 BDEERN C=CCN(C)C1(C#N)CCC2(CC1)OCCO2 ZINC000079674217 363453499 /nfs/dbraw/zinc/45/34/99/363453499.db2.gz RKNSAYNQULRRHJ-UHFFFAOYSA-N 0 0 236.315 1.684 10 30 BDEERN COc1cc(CN[C@@H]2CCC[C@H]2C#N)sn1 ZINC000399136609 355760468 /nfs/dbraw/zinc/76/04/68/355760468.db2.gz XCGRFFNETOJABF-WCBMZHEXSA-N 0 0 237.328 1.934 10 30 BDEERN C=C(C)CNC(=O)c1cc(N)c(C)s1 ZINC000160286636 355846198 /nfs/dbraw/zinc/84/61/98/355846198.db2.gz YSLUGALRJJTQHE-UHFFFAOYSA-N 0 0 210.302 1.945 10 30 BDEERN C#Cc1cncc(OC[C@@H]2CCC[N@H+]2C)c1 ZINC000013611482 355855216 /nfs/dbraw/zinc/85/52/16/355855216.db2.gz ZDTSCWZPUHXKPB-LBPRGKRZSA-N 0 0 216.284 1.536 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)N1CCC(C#N)CC1 ZINC000336030636 134058115 /nfs/dbraw/zinc/05/81/15/134058115.db2.gz OPQIRIZWKZORDR-RYUDHWBXSA-N 0 0 246.314 1.624 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)NCC1CC1 ZINC000336030343 134058170 /nfs/dbraw/zinc/05/81/70/134058170.db2.gz LHJSBXHMFJIQBE-UWVGGRQHSA-N 0 0 207.277 1.388 10 30 BDEERN CN1CCN(C(=O)CC2CCCCC2)C[C@@H]1C#N ZINC000336060436 134068392 /nfs/dbraw/zinc/06/83/92/134068392.db2.gz PRRRVWJZJFUGSD-ZDUSSCGKSA-N 0 0 249.358 1.623 10 30 BDEERN N#C[C@H]1COCCN1C[C@H]1CCCC1(F)F ZINC000336186934 134121877 /nfs/dbraw/zinc/12/18/77/134121877.db2.gz GGRANMDQJJRBTB-ZJUUUORDSA-N 0 0 230.258 1.646 10 30 BDEERN CC(C)(C)NS(=O)(=O)C1([C@@H]2CO2)CCC1 ZINC000675050824 538472911 /nfs/dbraw/zinc/47/29/11/538472911.db2.gz PBHUKTALFZTRFA-QMMMGPOBSA-N 0 0 233.333 1.026 10 30 BDEERN C#CCC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000218817586 538477576 /nfs/dbraw/zinc/47/75/76/538477576.db2.gz WIVPLNPDFOSGLA-SNVBAGLBSA-N 0 0 237.299 1.836 10 30 BDEERN N#CC1(C(=O)N2C[C@H]3CCC[C@@H]32)CCC1 ZINC000336590314 134150810 /nfs/dbraw/zinc/15/08/10/134150810.db2.gz KEXKASKKIMACIB-ZJUUUORDSA-N 0 0 204.273 1.691 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CC[C@@H]1OC ZINC000675076669 538511401 /nfs/dbraw/zinc/51/14/01/538511401.db2.gz QAABDKNNJXJUMX-MNOVXSKESA-N 0 0 209.289 1.474 10 30 BDEERN CCOC(=O)C#Cc1ccc(O)cc1C ZINC000675079660 538518985 /nfs/dbraw/zinc/51/89/85/538518985.db2.gz WHHWMXRNXOMHBY-UHFFFAOYSA-N 0 0 204.225 1.615 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CCO[C@@H](C)C2 ZINC000220854067 538548048 /nfs/dbraw/zinc/54/80/48/538548048.db2.gz BJZLJDDORURYOO-WCQGTBRESA-N 0 0 228.288 1.522 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@]1(CC)COC ZINC000086166048 538552753 /nfs/dbraw/zinc/55/27/53/538552753.db2.gz MHDZUYGCJVVQGA-GHMZBOCLSA-N 0 0 216.277 1.524 10 30 BDEERN COC(=O)[C@@]1(C(C)C)O[C@]12COCC2(C)C ZINC000312968180 538572402 /nfs/dbraw/zinc/57/24/02/538572402.db2.gz IZGLXRGUFXOJMS-NWDGAFQWSA-N 0 0 228.288 1.380 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)c1cc(F)cc(F)c1 ZINC000087283435 538565187 /nfs/dbraw/zinc/56/51/87/538565187.db2.gz SUIXVTPZGLPJNI-ONGXEEELSA-N 0 0 228.194 1.752 10 30 BDEERN C=CCn1c(CC)n[n-]c1=[NH+]C(C)(C)C ZINC000389872411 357058253 /nfs/dbraw/zinc/05/82/53/357058253.db2.gz JZUDOFSCKMBTMJ-UHFFFAOYSA-N 0 0 208.309 1.659 10 30 BDEERN CCn1cc(CN[C@H]2CCC[C@H]2C#N)cn1 ZINC000230686415 357550188 /nfs/dbraw/zinc/55/01/88/357550188.db2.gz LXLZVQDOVWOLCO-RYUDHWBXSA-N 0 0 218.304 1.685 10 30 BDEERN C=CCCC(=O)N1CCN(c2cc(C)[nH]n2)CC1 ZINC000189795611 357662429 /nfs/dbraw/zinc/66/24/29/357662429.db2.gz ZGKKMASVWUXYFF-UHFFFAOYSA-N 0 0 248.330 1.333 10 30 BDEERN C[C@H]1c2ccccc2O[C@@H]1C(=O)NCC#N ZINC000117777382 134221368 /nfs/dbraw/zinc/22/13/68/134221368.db2.gz XINXILZHEUGWOI-KWQFWETISA-N 0 0 216.240 1.191 10 30 BDEERN C#CCCCC(=O)N1CCCC[C@@H]1c1nc[nH]n1 ZINC000192199516 357826393 /nfs/dbraw/zinc/82/63/93/357826393.db2.gz MDIDQIICAVLKPU-LLVKDONJSA-N 0 0 246.314 1.662 10 30 BDEERN C=C(C)CNC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000123024369 134242602 /nfs/dbraw/zinc/24/26/02/134242602.db2.gz ZGTBWYQOTLZTRK-SECBINFHSA-N 0 0 236.271 1.090 10 30 BDEERN CC(=O)Nc1ccc2c(C#N)noc2c1 ZINC000584590856 358248857 /nfs/dbraw/zinc/24/88/57/358248857.db2.gz CYHGUXFCMJYAQT-UHFFFAOYSA-N 0 0 201.185 1.658 10 30 BDEERN CCOC(=O)c1c(C)cnc2c(C#N)cnn21 ZINC000584604599 358263741 /nfs/dbraw/zinc/26/37/41/358263741.db2.gz ZQORNJXWAQIEFB-UHFFFAOYSA-N 0 0 230.227 1.086 10 30 BDEERN C#Cc1cc(C(=O)OC)ccc1N(C)C ZINC000584606517 358266110 /nfs/dbraw/zinc/26/61/10/358266110.db2.gz CALBSFLOKLWXHT-UHFFFAOYSA-N 0 0 203.241 1.521 10 30 BDEERN COC(=O)CCc1ccc(C#N)cc1[N+](=O)[O-] ZINC000584606643 358266191 /nfs/dbraw/zinc/26/61/91/358266191.db2.gz KNJHPQNXFXNJPG-UHFFFAOYSA-N 0 0 234.211 1.572 10 30 BDEERN CCO/C=C(\C[N+](=O)[O-])C(=O)C(F)(F)F ZINC000584609665 358271312 /nfs/dbraw/zinc/27/13/12/358271312.db2.gz MUYQKQHVVMCEKV-SNAWJCMRSA-N 0 0 227.138 1.315 10 30 BDEERN CCOC(=O)[C@@H](C)C(=O)C=C(C)OC ZINC000584609978 358271983 /nfs/dbraw/zinc/27/19/83/358271983.db2.gz AAUKBWVOVWWXFF-CZEYKFRCSA-N 0 0 200.234 1.305 10 30 BDEERN N#CCOc1cnc2c(Cl)nccc2n1 ZINC000584621677 358289386 /nfs/dbraw/zinc/28/93/86/358289386.db2.gz KCGQBIIXQKTEOO-UHFFFAOYSA-N 0 0 220.619 1.581 10 30 BDEERN CN(CC=O)C(=O)/C=C/c1ccc(F)cc1 ZINC000584629853 358299052 /nfs/dbraw/zinc/29/90/52/358299052.db2.gz GNBDABHMBPZFLD-QPJJXVBHSA-N 0 0 221.231 1.496 10 30 BDEERN CC(=O)C(C(C)=O)=C1O[C@H](C)CS1 ZINC000584629784 358299147 /nfs/dbraw/zinc/29/91/47/358299147.db2.gz UTRFGDOTUZJBEM-RXMQYKEDSA-N 0 0 200.259 1.528 10 30 BDEERN CC=C=C(C=O)OC(=O)c1ccccc1 ZINC000584631750 358314035 /nfs/dbraw/zinc/31/40/35/358314035.db2.gz SNOUECIFUJRZSA-NSHDSACASA-N 0 0 202.209 1.434 10 30 BDEERN C#CCOC[C@@H]1O[C@@H]1c1ccc(F)cc1 ZINC000584657034 358308804 /nfs/dbraw/zinc/30/88/04/358308804.db2.gz UZNNYIVMPKJHLF-NWDGAFQWSA-N 0 0 206.216 1.915 10 30 BDEERN COC(=O)C1=C2CCC[C@]2(C)C=CC1=O ZINC000584657309 358309404 /nfs/dbraw/zinc/30/94/04/358309404.db2.gz VLRFDQNFGRZWCX-GFCCVEGCSA-N 0 0 206.241 1.785 10 30 BDEERN C=C(C)[C@H]1CC(=O)[C@@](C)(Cl)[C@@H](O)C1 ZINC000584646770 358331556 /nfs/dbraw/zinc/33/15/56/358331556.db2.gz BFDLCUNOIJKPKA-WEDXCCLWSA-N 0 0 202.681 1.900 10 30 BDEERN N#Cc1cnc(N)cc1NCCOC(F)(F)F ZINC000584632018 358314889 /nfs/dbraw/zinc/31/48/89/358314889.db2.gz AOUUBDUAIFRGKS-UHFFFAOYSA-N 0 0 246.192 1.314 10 30 BDEERN CC(C)[C@@]1(C#N)CCN(c2ccnc(N)c2)C1=O ZINC000584634037 358318213 /nfs/dbraw/zinc/31/82/13/358318213.db2.gz ZQTKKEQVXRGZBY-ZDUSSCGKSA-N 0 0 244.298 1.397 10 30 BDEERN N#Cc1ccc(C(=O)c2c[nH]c(C=O)c2)cc1 ZINC000584635731 358320119 /nfs/dbraw/zinc/32/01/19/358320119.db2.gz KQQZHGIAXRYLIZ-UHFFFAOYSA-N 0 0 224.219 1.930 10 30 BDEERN COc1cccc(C(=O)NO)c1C(C)=O ZINC000584642649 358327984 /nfs/dbraw/zinc/32/79/84/358327984.db2.gz BCMNMVSNXRSCHF-UHFFFAOYSA-N 0 0 209.201 1.017 10 30 BDEERN C=C(Cl)CN1C[C@@H](OC)C[C@@H]1C(=O)OC ZINC000116401818 358451365 /nfs/dbraw/zinc/45/13/65/358451365.db2.gz ZVFNUCLAVRDZHS-DTWKUNHWSA-N 0 0 233.695 1.001 10 30 BDEERN C=C(Cl)CN1CCO[C@@H](C[NH+](C)C)C1 ZINC000105926470 358438042 /nfs/dbraw/zinc/43/80/42/358438042.db2.gz SULNXNYEDXMNDQ-JTQLQIEISA-N 0 0 218.728 1.001 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@@H]1CCO[C@H]1C ZINC000300225374 358569505 /nfs/dbraw/zinc/56/95/05/358569505.db2.gz JJVIUQSHQAWMNT-YIZRAAEISA-N 0 0 217.334 1.234 10 30 BDEERN C[C@H](S)C(=O)N1CC[C@@H](C)C[C@H]1C ZINC000300225762 358569722 /nfs/dbraw/zinc/56/97/22/358569722.db2.gz OAAAKBJVOKQFDL-HLTSFMKQSA-N 0 0 201.335 1.952 10 30 BDEERN COC(=O)c1coc(CN[C@@H]2CCC[C@@H]2C#N)c1 ZINC000130829489 358649196 /nfs/dbraw/zinc/64/91/96/358649196.db2.gz LDYZDKZLEHRFKV-BXKDBHETSA-N 0 0 248.282 1.848 10 30 BDEERN N#C[C@@H](CO)Nc1ccccc1Br ZINC000130186014 358743316 /nfs/dbraw/zinc/74/33/16/358743316.db2.gz UPOOHROZDUIJEI-ZETCQYMHSA-N 0 0 241.088 1.745 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@H]1Cc2ccccc2O1 ZINC000135327610 358832388 /nfs/dbraw/zinc/83/23/88/358832388.db2.gz TYILDLGQMRXBRB-ZWNOBZJWSA-N 0 0 229.279 1.518 10 30 BDEERN CCCC[C@@H]1O[C@H](OC(C)=O)C=CC1=O ZINC000079594526 358888288 /nfs/dbraw/zinc/88/82/88/358888288.db2.gz BOHBUQCFLFIXDJ-QWRGUYRKSA-N 0 0 212.245 1.590 10 30 BDEERN CC(F)(F)C(=O)N1CCCC[C@H]1C#N ZINC000306206164 359296430 /nfs/dbraw/zinc/29/64/30/359296430.db2.gz PRCIARMCQMBSCH-ZETCQYMHSA-N 0 0 202.204 1.546 10 30 BDEERN CSC1([C@@H](O)[C@@]2(C#N)CCOC2)CC1 ZINC000306224126 359347917 /nfs/dbraw/zinc/34/79/17/359347917.db2.gz SXRFZTRZXBBEPW-DTWKUNHWSA-N 0 0 213.302 1.173 10 30 BDEERN O=C[C@@H](O)Cc1cccc(Cl)c1F ZINC000228253779 359589945 /nfs/dbraw/zinc/58/99/45/359589945.db2.gz GJZVDMJVRZBHEK-ZETCQYMHSA-N 0 0 202.612 1.581 10 30 BDEERN C=C(Cl)CNc1ncc(F)c(N)n1 ZINC000306349912 359668215 /nfs/dbraw/zinc/66/82/15/359668215.db2.gz LBZZETXYDDSQNR-UHFFFAOYSA-N 0 0 202.620 1.362 10 30 BDEERN CS/C(=N\C#N)N[C@H]1CCSC1 ZINC000231354255 359905518 /nfs/dbraw/zinc/90/55/18/359905518.db2.gz GPEZVRZTVWVCNW-LURJTMIESA-N 0 0 201.320 1.282 10 30 BDEERN CC(=O)/C(C)=C/c1c(Br)nnn1C ZINC000306439620 359943335 /nfs/dbraw/zinc/94/33/35/359943335.db2.gz ACJXUXCFPXLERF-SNAWJCMRSA-N 0 0 244.092 1.570 10 30 BDEERN C[C@](Br)(C#N)[C@@H]1CCCO1 ZINC000306441475 360008263 /nfs/dbraw/zinc/00/82/63/360008263.db2.gz SWQPLTSRGDMORZ-BQBZGAKWSA-N 0 0 204.067 1.843 10 30 BDEERN C=C([C@@H](O)C1CCOCC1)C(F)(F)F ZINC000306446557 360010196 /nfs/dbraw/zinc/01/01/96/360010196.db2.gz VBTSPQJRPLOOEI-MRVPVSSYSA-N 0 0 210.195 1.892 10 30 BDEERN Cc1nn(C)c(C)c1[C@H]1CC[C@H](C=O)O1 ZINC000306449152 360016213 /nfs/dbraw/zinc/01/62/13/360016213.db2.gz LLDDGQQUKAHCKD-NXEZZACHSA-N 0 0 208.261 1.456 10 30 BDEERN C=C(Br)CNc1ccc(=O)[nH]n1 ZINC000306449514 360017132 /nfs/dbraw/zinc/01/71/32/360017132.db2.gz MYWCEMBBEMKICG-UHFFFAOYSA-N 0 0 230.065 1.090 10 30 BDEERN COc1cc(C#N)c(C(C)=O)cc1[N+](=O)[O-] ZINC000138116730 360073998 /nfs/dbraw/zinc/07/39/98/360073998.db2.gz XIUZDPYFFNHRFU-UHFFFAOYSA-N 0 0 220.184 1.678 10 30 BDEERN Cc1nnsc1C[C@]1(C#N)CCOC1 ZINC000306464157 360076626 /nfs/dbraw/zinc/07/66/26/360076626.db2.gz IYDXVCDVAUCFJA-VIFPVBQESA-N 0 0 209.274 1.319 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cc(C(N)=O)cs1 ZINC000093688039 360271892 /nfs/dbraw/zinc/27/18/92/360271892.db2.gz USCVVYPLUXCAOL-KCJUWKMLSA-N 0 0 249.339 1.629 10 30 BDEERN C[C@@H]1CC(=O)C=C(Cc2cnn(C)c2)C1 ZINC000306522958 360365324 /nfs/dbraw/zinc/36/53/24/360365324.db2.gz QYWQEOXEVIRBNF-VIFPVBQESA-N 0 0 204.273 1.888 10 30 BDEERN CSCCNc1cc(C#N)ccc1N ZINC000130422824 360389502 /nfs/dbraw/zinc/38/95/02/360389502.db2.gz ZNNBPLXEBSSOHA-UHFFFAOYSA-N 0 0 207.302 1.915 10 30 BDEERN CNC(=O)CS[C@@H]1CCCC[C@H]1C#N ZINC000300769687 360469628 /nfs/dbraw/zinc/46/96/28/360469628.db2.gz CLGIOACHDWGPHR-DTWKUNHWSA-N 0 0 212.318 1.548 10 30 BDEERN CCNc1nc(C)c(C(=O)NO)s1 ZINC000306575280 360464390 /nfs/dbraw/zinc/46/43/90/360464390.db2.gz SEQGYTIHJXTCCD-UHFFFAOYSA-N 0 0 201.251 1.002 10 30 BDEERN N#C[C@H]1CCCCC[C@H]1SCC(N)=O ZINC000300829541 360523905 /nfs/dbraw/zinc/52/39/05/360523905.db2.gz OGZOUJVJRGWWDK-RKDXNWHRSA-N 0 0 212.318 1.677 10 30 BDEERN C=C(C)[C@H](O)c1cnn(C)c1Br ZINC000306603911 360532003 /nfs/dbraw/zinc/53/20/03/360532003.db2.gz YCFSQHQLTNZNAE-ZETCQYMHSA-N 0 0 231.093 1.792 10 30 BDEERN C=CCNc1ncnc2sc(N)cc21 ZINC000306604835 360532533 /nfs/dbraw/zinc/53/25/33/360532533.db2.gz ZOFCITQSCKGZAG-UHFFFAOYSA-N 0 0 206.274 1.871 10 30 BDEERN CC#CC[C@H](NN)[C@@H]1CCC(F)(F)C1 ZINC000300785732 360502944 /nfs/dbraw/zinc/50/29/44/360502944.db2.gz WIRNGXMUJQFREY-BDAKNGLRSA-N 0 0 202.248 1.667 10 30 BDEERN CCOc1c(C#N)ccc(OC)c1OC ZINC000238258454 360762510 /nfs/dbraw/zinc/76/25/10/360762510.db2.gz DIYMEJFNRLPONC-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CCOC(=O)c1ccc(OC)cc1C#N ZINC000238264952 360768773 /nfs/dbraw/zinc/76/87/73/360768773.db2.gz JRQGFLIODFGCPO-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN Cc1nc(Br)n(C)c1C#N ZINC000075601434 200661910 /nfs/dbraw/zinc/66/19/10/200661910.db2.gz LDKUFVLVUBGJQY-UHFFFAOYSA-N 0 0 200.039 1.363 10 30 BDEERN CCOC(=O)c1cc(C#N)ccc1OC ZINC000238304757 360829597 /nfs/dbraw/zinc/82/95/97/360829597.db2.gz JXMZKOFLNLCHKD-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN C=CC[C@]1(O)c2ccccc2N(C)C1=O ZINC000021991484 219875023 /nfs/dbraw/zinc/87/50/23/219875023.db2.gz BVQCZLMALIBRMG-LBPRGKRZSA-N 0 0 203.241 1.427 10 30 BDEERN COc1ccc(C#N)nc1C(F)(F)F ZINC000238343638 360907299 /nfs/dbraw/zinc/90/72/99/360907299.db2.gz TVAGAXHOWRAJQI-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN NC(=S)N/N=C1\CCOc2ccccc21 ZINC000040567280 181318644 /nfs/dbraw/zinc/31/86/44/181318644.db2.gz BUDGVSJEMNOJIO-XYOKQWHBSA-N 0 0 221.285 1.006 10 30 BDEERN NC(=S)N/N=C\c1ccccc1Cl ZINC000033285717 181318904 /nfs/dbraw/zinc/31/89/04/181318904.db2.gz ZGPJVXICCFYSRT-WZUFQYTHSA-N 0 0 213.693 1.507 10 30 BDEERN COc1cc(OC(F)(F)F)ncc1C#N ZINC000238402538 360995301 /nfs/dbraw/zinc/99/53/01/360995301.db2.gz MXSAZEWBCCBKHN-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN NC(=[NH2+])Nc1nc(-c2cc[nH]c2)cs1 ZINC000027632510 181322956 /nfs/dbraw/zinc/32/29/56/181322956.db2.gz AAYUVYFSELDFCO-UHFFFAOYSA-N 0 0 207.262 1.043 10 30 BDEERN N#Cc1ncc(F)cc1OC(F)(F)F ZINC000238576514 361157713 /nfs/dbraw/zinc/15/77/13/361157713.db2.gz CXJLFJISWZCXCN-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#CCc1ncc(N)cc1OC(F)(F)F ZINC000238585620 361158391 /nfs/dbraw/zinc/15/83/91/361158391.db2.gz CBFASKNZRZWVJP-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN N#CCc1cc(O)cnc1OC(F)(F)F ZINC000238670254 361175557 /nfs/dbraw/zinc/17/55/57/361175557.db2.gz SXMVHNDQQRIPCK-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1c(OC(F)(F)F)ccnc1CO ZINC000238666705 361175768 /nfs/dbraw/zinc/17/57/68/361175768.db2.gz CBNNWCUHPTVZRC-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C=C[C@H](C)NC(=O)c1cnc(Cl)nc1 ZINC000306615307 361165094 /nfs/dbraw/zinc/16/50/94/361165094.db2.gz NAPQIJXJSAXMIK-LURJTMIESA-N 0 0 211.652 1.434 10 30 BDEERN Cc1nc(S[C@H]2CCC[C@H]2C#N)n[nH]1 ZINC000041062514 361243930 /nfs/dbraw/zinc/24/39/30/361243930.db2.gz IBNVDOXZWFAXDE-YUMQZZPRSA-N 0 0 208.290 1.898 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)c(CO)c1 ZINC000238715296 361371107 /nfs/dbraw/zinc/37/11/07/361371107.db2.gz APFMWECEPJVZGX-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1cc(CO)cnc1OC(F)(F)F ZINC000238729243 361372796 /nfs/dbraw/zinc/37/27/96/361372796.db2.gz CNOMOKSRUDUMNO-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ncc1CO ZINC000238729277 361372894 /nfs/dbraw/zinc/37/28/94/361372894.db2.gz DAKDJXNPPOVOGB-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C#CCNCc1ncc(Br)s1 ZINC000306630788 361362503 /nfs/dbraw/zinc/36/25/03/361362503.db2.gz MRKJPONVNUXDCQ-UHFFFAOYSA-N 0 0 231.118 1.628 10 30 BDEERN N#C[C@H]1CCCN1C(=O)[C@H]1CCCS1 ZINC000070662202 361704450 /nfs/dbraw/zinc/70/44/50/361704450.db2.gz RYXIUQFYLKETCR-RKDXNWHRSA-N 0 0 210.302 1.397 10 30 BDEERN C=C(C)C(=O)N1CC[C@]2(CO)CCC[C@@H]12 ZINC000675060388 541463410 /nfs/dbraw/zinc/46/34/10/541463410.db2.gz GBOOUJFMLNJYOZ-PWSUYJOCSA-N 0 0 209.289 1.326 10 30 BDEERN CC[C@]1(C(C)C)O[C@]1(Cl)C(=O)OC ZINC000234136902 541511441 /nfs/dbraw/zinc/51/14/41/541511441.db2.gz KLIUESJEURVZRA-RKDXNWHRSA-N 0 0 206.669 1.930 10 30 BDEERN C#CCN(CC)c1ncc(Br)cn1 ZINC000130776618 368303037 /nfs/dbraw/zinc/30/30/37/368303037.db2.gz UKRSUUATJFEEHU-UHFFFAOYSA-N 0 0 240.104 1.699 10 30 BDEERN OC[C@@H]1O[C@H]1CCOCc1ccccc1 ZINC000038235665 368325175 /nfs/dbraw/zinc/32/51/75/368325175.db2.gz SHLYHNSONJYSLM-RYUDHWBXSA-N 0 0 208.257 1.353 10 30 BDEERN CCOC(=O)C#C[C@H](O)c1ccccc1 ZINC000039245616 368408373 /nfs/dbraw/zinc/40/83/73/368408373.db2.gz ZHBMRQIGARJKGM-NSHDSACASA-N 0 0 204.225 1.287 10 30 BDEERN NC(=S)N/N=C/c1ccc(-n2ccnc2)cc1 ZINC000105716781 368457388 /nfs/dbraw/zinc/45/73/88/368457388.db2.gz XUDCZHSBOPADOZ-VGOFMYFVSA-N 0 0 245.311 1.039 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCSC1 ZINC000259737418 370936720 /nfs/dbraw/zinc/93/67/20/370936720.db2.gz FVTFITBXLZGOBK-DCAQKATOSA-N 0 0 238.356 1.938 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1cn[nH]c1 ZINC000259736168 370936806 /nfs/dbraw/zinc/93/68/06/370936806.db2.gz FVKWLJNVNWGZQG-WPRPVWTQSA-N 0 0 218.260 1.222 10 30 BDEERN C=C(CC(=O)OC)C(=O)OCc1ccccc1 ZINC000114420334 368938434 /nfs/dbraw/zinc/93/84/34/368938434.db2.gz BLRCPDFGSIPXRC-UHFFFAOYSA-N 0 0 234.251 1.849 10 30 BDEERN Cc1cc(CN2CCCC[C@H]2C=O)on1 ZINC000054238059 369061186 /nfs/dbraw/zinc/06/11/86/369061186.db2.gz DZBWPBAKFXZBFG-JTQLQIEISA-N 0 0 208.261 1.536 10 30 BDEERN N#Cc1nccnc1N1CCC2(CC2)C1 ZINC000400463005 369349573 /nfs/dbraw/zinc/34/95/73/369349573.db2.gz SYZSKSOMVSBQLF-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251103369 369670039 /nfs/dbraw/zinc/67/00/39/369670039.db2.gz NKXKNLYACCPIPH-CHWFTXMASA-N 0 0 206.289 1.651 10 30 BDEERN COCCn1nc(-c2cccnc2)cc1C#N ZINC000409444099 369978480 /nfs/dbraw/zinc/97/84/80/369978480.db2.gz ZXWDFVFYWYQLNQ-UHFFFAOYSA-N 0 0 228.255 1.463 10 30 BDEERN Cc1cnc([C@H](C)Nc2cc(C#N)ncn2)o1 ZINC000310412300 370344141 /nfs/dbraw/zinc/34/41/41/370344141.db2.gz MDJVYAAOHDBPQC-QMMMGPOBSA-N 0 0 229.243 1.818 10 30 BDEERN Cc1ccnc(S[C@@H](C)CO)c1C#N ZINC000162416363 371675009 /nfs/dbraw/zinc/67/50/09/371675009.db2.gz SEYSASKVZKVVCL-QMMMGPOBSA-N 0 0 208.286 1.735 10 30 BDEERN C[C@H](CO)Sc1ccc(N)cc1C#N ZINC000162339387 371659606 /nfs/dbraw/zinc/65/96/06/371659606.db2.gz YQHOZZUYFNUTRL-SSDOTTSWSA-N 0 0 208.286 1.613 10 30 BDEERN C#CC(C)(C)NC(=O)C(C)(C)Br ZINC000162792467 371854548 /nfs/dbraw/zinc/85/45/48/371854548.db2.gz OULDZEBOSNBILK-UHFFFAOYSA-N 0 0 232.121 1.688 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)CS)[C@@H](C)C1 ZINC000228103342 371991290 /nfs/dbraw/zinc/99/12/90/371991290.db2.gz VOMCSCQGULQVBJ-HRDYMLBCSA-N 0 0 201.335 1.857 10 30 BDEERN COc1cc(CC#N)c(F)cc1[N+](=O)[O-] ZINC000227862846 371949756 /nfs/dbraw/zinc/94/97/56/371949756.db2.gz BPWLNVDTKRFEJP-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN C#CCNC(=O)C[C@H]1CC1(Cl)Cl ZINC000306583150 372040388 /nfs/dbraw/zinc/04/03/88/372040388.db2.gz CTUSNVLIJZFDDK-LURJTMIESA-N 0 0 206.072 1.320 10 30 BDEERN O=C[C@H]1CCCN(c2ncncc2Cl)C1 ZINC000163730674 372040807 /nfs/dbraw/zinc/04/08/07/372040807.db2.gz KURNUDQBVLLEGE-QMMMGPOBSA-N 0 0 225.679 1.545 10 30 BDEERN COc1ncc([C@@H]2CC[C@](C)(C=O)O2)s1 ZINC000306638427 372049345 /nfs/dbraw/zinc/04/93/45/372049345.db2.gz BXIPHMZAEWFIAT-OIBJUYFYSA-N 0 0 227.285 1.961 10 30 BDEERN C[C@@H](S)C(=O)NC[C@H]1CCSC1 ZINC000228620473 372057315 /nfs/dbraw/zinc/05/73/15/372057315.db2.gz VODMHCVZMKTTSJ-RNFRBKRXSA-N 0 0 205.348 1.174 10 30 BDEERN CC[C@H](S)C(=O)N1CCS[C@@H](C)C1 ZINC000306350569 372013015 /nfs/dbraw/zinc/01/30/15/372013015.db2.gz VNLYAIBBIFWKOS-YUMQZZPRSA-N 0 0 219.375 1.659 10 30 BDEERN CC(C)CNC(=O)CN[C@@H]1CCCC[C@H]1C#N ZINC000228699444 372070193 /nfs/dbraw/zinc/07/01/93/372070193.db2.gz UURSGPANNOULCB-NWDGAFQWSA-N 0 0 237.347 1.431 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCC(=O)N1CCCC1 ZINC000228811515 372083158 /nfs/dbraw/zinc/08/31/58/372083158.db2.gz KMGRLQJOOXSVRT-NEPJUHHUSA-N 0 0 235.331 1.281 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCC(=O)N1CCCC1 ZINC000228811506 372083771 /nfs/dbraw/zinc/08/37/71/372083771.db2.gz KMGRLQJOOXSVRT-VXGBXAGGSA-N 0 0 235.331 1.281 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCC(=O)N1CCCCC1 ZINC000228814679 372083816 /nfs/dbraw/zinc/08/38/16/372083816.db2.gz QZMVASYVXPIBGB-CHWSQXEVSA-N 0 0 249.358 1.671 10 30 BDEERN CC(C)[C@@H](C#N)NC(=O)C#CBr ZINC000307689389 372137495 /nfs/dbraw/zinc/13/74/95/372137495.db2.gz GLRNLPWLWOIMGT-SSDOTTSWSA-N 0 0 229.077 1.007 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)C#CBr ZINC000307689391 372138344 /nfs/dbraw/zinc/13/83/44/372138344.db2.gz GLRNLPWLWOIMGT-ZETCQYMHSA-N 0 0 229.077 1.007 10 30 BDEERN C=CC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000218844619 372159345 /nfs/dbraw/zinc/15/93/45/372159345.db2.gz FCSSFOMCSXOKMZ-SECBINFHSA-N 0 0 225.288 1.999 10 30 BDEERN N#Cc1ccc(N2CCCC(=O)C2)nc1 ZINC000134224727 372182190 /nfs/dbraw/zinc/18/21/90/372182190.db2.gz IMCYXSBAVVEGHR-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN N#C[C@@]1(c2ccncc2Cl)CCOC1 ZINC000307486922 372125844 /nfs/dbraw/zinc/12/58/44/372125844.db2.gz BKDDTMKSDIRSOB-JTQLQIEISA-N 0 0 208.648 1.917 10 30 BDEERN Cc1cc(F)c(C(=O)N[C@H](C)C#N)cc1F ZINC000134237414 372184386 /nfs/dbraw/zinc/18/43/86/372184386.db2.gz LRRMQISWQPWLLP-SSDOTTSWSA-N 0 0 224.210 1.915 10 30 BDEERN O=C(C[C@H](O)c1ccccc1Cl)NO ZINC000096931595 182023915 /nfs/dbraw/zinc/02/39/15/182023915.db2.gz QJSZYBJGKUZWKJ-QMMMGPOBSA-N 0 0 215.636 1.269 10 30 BDEERN O=C(NC1CC1)c1ccc(F)cc1C#CCCO ZINC000037568564 182099452 /nfs/dbraw/zinc/09/94/52/182099452.db2.gz IBPPPINKFPPGME-UHFFFAOYSA-N 0 0 247.269 1.452 10 30 BDEERN N#Cc1ccc(-n2ccc(N)n2)c(F)c1 ZINC000040516819 373401347 /nfs/dbraw/zinc/40/13/47/373401347.db2.gz SBZRFFWYYVKJLP-UHFFFAOYSA-N 0 0 202.192 1.465 10 30 BDEERN N#CCc1csc(-c2ccncn2)n1 ZINC000069640033 373564141 /nfs/dbraw/zinc/56/41/41/373564141.db2.gz IPFJUHGSHZHDIU-UHFFFAOYSA-N 0 0 202.242 1.666 10 30 BDEERN CCCCNC(=O)c1cncc(C#CCCO)c1 ZINC000049628278 168863984 /nfs/dbraw/zinc/86/39/84/168863984.db2.gz PBIMOOLBHHUBFZ-UHFFFAOYSA-N 0 0 246.310 1.345 10 30 BDEERN O=C(Nc1cccc(C#CCO)n1)C1CCCC1 ZINC000037549524 182366525 /nfs/dbraw/zinc/36/65/25/182366525.db2.gz MDMLVKXQNSJFJQ-UHFFFAOYSA-N 0 0 244.294 1.554 10 30 BDEERN CCOC(=O)C1CCN(C[C@@H](C)C#N)CC1 ZINC000036667755 170193367 /nfs/dbraw/zinc/19/33/67/170193367.db2.gz OTPFQEDOKVWNLA-JTQLQIEISA-N 0 0 224.304 1.421 10 30 BDEERN OCCC#Cc1ccc(Cn2ccnc2)cc1 ZINC000049618999 183042035 /nfs/dbraw/zinc/04/20/35/183042035.db2.gz IRFLTGMRENAEGY-UHFFFAOYSA-N 0 0 226.279 1.665 10 30 BDEERN OCC#Cc1ccc(OC[C@@H]2CCCO2)cc1 ZINC000037543852 183031833 /nfs/dbraw/zinc/03/18/33/183031833.db2.gz YTRPMRKTDQZNFR-AWEZNQCLSA-N 0 0 232.279 1.588 10 30 BDEERN CCCN(CC(=O)N(C)C)[C@H](C)CC#N ZINC000042422216 169093829 /nfs/dbraw/zinc/09/38/29/169093829.db2.gz DREYUZIEVSZSKC-SNVBAGLBSA-N 0 0 211.309 1.089 10 30 BDEERN CCCN(CC(=O)NC)[C@@H]1CCCC[C@@H]1C#N ZINC000042404821 169095917 /nfs/dbraw/zinc/09/59/17/169095917.db2.gz VDFNGCSZJYHPKN-VXGBXAGGSA-N 0 0 237.347 1.527 10 30 BDEERN CCCNC(=O)CN(C)c1ccc(N)cc1C#N ZINC000042517436 169219622 /nfs/dbraw/zinc/21/96/22/169219622.db2.gz LSTNKMIKSGFRKI-UHFFFAOYSA-N 0 0 246.314 1.103 10 30 BDEERN CCCNC(=O)NCc1ccc(C#CCO)cc1 ZINC000049589753 169237893 /nfs/dbraw/zinc/23/78/93/169237893.db2.gz FPTIRCBBGMGGNE-UHFFFAOYSA-N 0 0 246.310 1.240 10 30 BDEERN CCC[C@@H](C#N)C(=O)N[C@H]1CCC[C@@H]1OC ZINC000050374292 169343293 /nfs/dbraw/zinc/34/32/93/169343293.db2.gz KCQSHRHQHOGSIE-DCAQKATOSA-N 0 0 224.304 1.610 10 30 BDEERN CCC[C@H](C#N)NC(=O)c1cnoc1C ZINC000040352660 169464242 /nfs/dbraw/zinc/46/42/42/169464242.db2.gz CYQYDLPICZVMPD-MRVPVSSYSA-N 0 0 207.233 1.405 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@H](CC=O)C1 ZINC000071624405 166653925 /nfs/dbraw/zinc/65/39/25/166653925.db2.gz XPZCYZRSVIZGRM-SECBINFHSA-N 0 0 213.277 1.832 10 30 BDEERN N#CCc1cc(C#N)c([N+](=O)[O-])cc1F ZINC000575649982 384009829 /nfs/dbraw/zinc/00/98/29/384009829.db2.gz XZQXFDHDRUZYFV-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CC[C@@H](C)[C@@H](O)C2)n1 ZINC000221212170 384071925 /nfs/dbraw/zinc/07/19/25/384071925.db2.gz YGNJOUUQNZJPDD-RNCFNFMXSA-N 0 0 245.326 1.777 10 30 BDEERN Cn1cc(Cl)c(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000335443746 384285000 /nfs/dbraw/zinc/28/50/00/384285000.db2.gz LDLFUHQAXSSHIZ-WPRPVWTQSA-N 0 0 238.722 1.855 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ccc(C#N)nc1 ZINC000134558258 384355729 /nfs/dbraw/zinc/35/57/29/384355729.db2.gz DKWKENZQQVGGHY-KWQFWETISA-N 0 0 203.245 1.543 10 30 BDEERN C[C@H]([NH2+]Cc1ccc(C#N)o1)[C@@H]1CCCO1 ZINC000135481862 384448552 /nfs/dbraw/zinc/44/85/52/384448552.db2.gz QONPKIKPSFEDGF-CABZTGNLSA-N 0 0 220.272 1.808 10 30 BDEERN C[C@H](O)CCNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000235554161 384442450 /nfs/dbraw/zinc/44/24/50/384442450.db2.gz NRVWXMGZASZLJA-ZETCQYMHSA-N 0 0 236.231 1.044 10 30 BDEERN CCN(CC)c1c(C)cc(C#N)nc1C#N ZINC000098178445 384500015 /nfs/dbraw/zinc/50/00/15/384500015.db2.gz CMRIHPWWNMASTF-UHFFFAOYSA-N 0 0 214.272 1.980 10 30 BDEERN Cn1cncc1CN[C@@H]1CCC[C@H]1C#N ZINC000085169564 384508159 /nfs/dbraw/zinc/50/81/59/384508159.db2.gz JDKFZFOPIJTKDY-GXSJLCMTSA-N 0 0 204.277 1.202 10 30 BDEERN CN=C(NC#N)N[C@H]1CCCc2cc(C)cnc21 ZINC000169319378 384671817 /nfs/dbraw/zinc/67/18/17/384671817.db2.gz SKQMKABTNASOGM-NSHDSACASA-N 0 0 243.314 1.414 10 30 BDEERN c1ccc([C@H]2OC[C@@H]3OC[C@@H]4O[C@@H]4[C@@H]3O2)cc1 ZINC000022056747 384727265 /nfs/dbraw/zinc/72/72/65/384727265.db2.gz BYKNJRIVJRIKQC-WJTVCTBASA-N 0 0 234.251 1.267 10 30 in-vitro BDEERN CCOc1c(CC#N)cc(N)cc1[N+](=O)[O-] ZINC000575717462 384884204 /nfs/dbraw/zinc/88/42/04/384884204.db2.gz HGZKGKXNZBLDDK-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN CCOc1cc(OC)c(N)cc1CC#N ZINC000575718477 384888529 /nfs/dbraw/zinc/88/85/29/384888529.db2.gz VDFBVSZUYGBKLQ-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN C=CCNc1nn2c(nc(CC)cc2=O)s1 ZINC000301067505 384860948 /nfs/dbraw/zinc/86/09/48/384860948.db2.gz DPEQPOGUYUAUSZ-UHFFFAOYSA-N 0 0 236.300 1.311 10 30 BDEERN N#CCc1ccc([N+](=O)[O-])c(Cl)c1N ZINC000575716019 384869410 /nfs/dbraw/zinc/86/94/10/384869410.db2.gz FRHIGZDBDMNLDV-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C#N)c(O)c1 ZINC000188432736 384956074 /nfs/dbraw/zinc/95/60/74/384956074.db2.gz VCDDKWKILYEEPR-XVKPBYJWSA-N 0 0 216.240 1.402 10 30 BDEERN N#Cc1c(N)ccc(N)c1Br ZINC000575720575 384893578 /nfs/dbraw/zinc/89/35/78/384893578.db2.gz ZKGHHRZRYSHHDR-UHFFFAOYSA-N 0 0 212.050 1.485 10 30 BDEERN C=C(C)CNC(=O)N1CCS[C@@H](C)C1 ZINC000156762613 384930257 /nfs/dbraw/zinc/93/02/57/384930257.db2.gz JCPRBVGEQJOBOE-VIFPVBQESA-N 0 0 214.334 1.709 10 30 BDEERN CS[C@H](C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408335280 384939542 /nfs/dbraw/zinc/93/95/42/384939542.db2.gz UJPFIKIXDXNTJK-VGMNWLOBSA-N 0 0 212.318 1.546 10 30 BDEERN Cc1cnn(CCNc2cc(C#N)ccn2)c1 ZINC000235955115 384992082 /nfs/dbraw/zinc/99/20/82/384992082.db2.gz XWWCGUJVPHSONE-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccccc1F ZINC000019836209 384992888 /nfs/dbraw/zinc/99/28/88/384992888.db2.gz NOGMCZUPLYAVSG-JTQLQIEISA-N 0 0 210.204 1.588 10 30 BDEERN C[C@@H]1CN(Cc2ccccc2)C[C@H](C#N)O1 ZINC000407986236 385110022 /nfs/dbraw/zinc/11/00/22/385110022.db2.gz CFPNZEFGACMFGY-YPMHNXCESA-N 0 0 216.284 1.799 10 30 BDEERN C[C@H](C/C(N)=N\O)N(C)C(=O)OC(C)(C)C ZINC000063090466 385206998 /nfs/dbraw/zinc/20/69/98/385206998.db2.gz KYBISIYPNCVILR-SSDOTTSWSA-N 0 0 231.296 1.378 10 30 BDEERN CCOc1ccc(CN=NC(N)=S)cc1 ZINC000033287709 385221888 /nfs/dbraw/zinc/22/18/88/385221888.db2.gz DMNXZOIAXPUZKV-GHXNOFRVSA-N 0 0 223.301 1.664 10 30 BDEERN Cc1nnc([C@H]2CCCCN2CC2(C#N)CC2)[nH]1 ZINC000407982781 385290935 /nfs/dbraw/zinc/29/09/35/385290935.db2.gz JOUAYGNNQUVEEQ-LLVKDONJSA-N 0 0 245.330 1.944 10 30 BDEERN CNC(=S)N=NCc1cccc(OC)c1 ZINC000015903697 385362099 /nfs/dbraw/zinc/36/20/99/385362099.db2.gz HMLVIMYFWRIDNO-KPKJPENVSA-N 0 0 223.301 1.534 10 30 BDEERN CS[C@H](C)CC(=O)N[C@H]1CCC[C@H]1C#N ZINC000408005884 385370863 /nfs/dbraw/zinc/37/08/63/385370863.db2.gz SZMLYCFUXMZDHS-UTLUCORTSA-N 0 0 226.345 1.936 10 30 BDEERN N#CC[C@@H](N1CCOCC1)C(F)(F)F ZINC000259400910 385416550 /nfs/dbraw/zinc/41/65/50/385416550.db2.gz LJBJHDUQMUCUTE-SSDOTTSWSA-N 0 0 208.183 1.163 10 30 BDEERN N/C(Cc1cccc(F)c1Br)=N/O ZINC000156798129 385468574 /nfs/dbraw/zinc/46/85/74/385468574.db2.gz MNJNZTUNQSUUKG-UHFFFAOYSA-N 0 0 247.067 1.877 10 30 BDEERN COC(=O)c1cc(C#N)cc(F)c1OC ZINC000258165318 385548168 /nfs/dbraw/zinc/54/81/68/385548168.db2.gz YHNFMTUDCOGDSO-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN COC(=O)c1cc(C)c(OC)c(C#N)c1 ZINC000260184308 385738253 /nfs/dbraw/zinc/73/82/53/385738253.db2.gz PJOMUHWISQAOGA-UHFFFAOYSA-N 0 0 205.213 1.662 10 30 BDEERN CC(C)[C@@H]1CN(c2nccc(C#N)n2)CCO1 ZINC000408459408 385723671 /nfs/dbraw/zinc/72/36/71/385723671.db2.gz XTDTYMFAPYVFNA-NSHDSACASA-N 0 0 232.287 1.209 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)cnn1 ZINC000408271149 385907013 /nfs/dbraw/zinc/90/70/13/385907013.db2.gz VDFRLIYBJMAFTF-GXSJLCMTSA-N 0 0 230.271 1.207 10 30 BDEERN COc1ccc([C@H](N)C#N)c(Br)c1 ZINC000261249071 386017321 /nfs/dbraw/zinc/01/73/21/386017321.db2.gz FYKLULKDEYZZHY-SECBINFHSA-N 0 0 241.088 1.981 10 30 BDEERN C[C@H]1OCC[C@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235613792 386179314 /nfs/dbraw/zinc/17/93/14/386179314.db2.gz LJXLHEJZZRFCET-VXNVDRBHSA-N 0 0 248.242 1.451 10 30 BDEERN Cc1nccc(NC(=O)N[C@H]2CCC[C@@H]2C#N)n1 ZINC000408353267 386199774 /nfs/dbraw/zinc/19/97/74/386199774.db2.gz ZXCZNJHVIJJHNS-ZJUUUORDSA-N 0 0 245.286 1.599 10 30 BDEERN CN(O)C(=O)c1cccc(Br)n1 ZINC000307218419 386322440 /nfs/dbraw/zinc/32/24/40/386322440.db2.gz VNXUQIFVBOXWIX-UHFFFAOYSA-N 0 0 231.049 1.305 10 30 BDEERN NC(=NO)c1nccc2ccc([N+](=O)[O-])cc21 ZINC000521400834 386451126 /nfs/dbraw/zinc/45/11/26/386451126.db2.gz CZANLCIZBTWKQY-UHFFFAOYSA-N 0 0 232.199 1.238 10 30 BDEERN C[C@H](C(=O)NCCC#N)C1CCOCC1 ZINC000408371011 386489869 /nfs/dbraw/zinc/48/98/69/386489869.db2.gz SNSXPQLCBDBPFB-VIFPVBQESA-N 0 0 210.277 1.079 10 30 BDEERN C#CCNC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000158720487 533175143 /nfs/dbraw/zinc/17/51/43/533175143.db2.gz XZFWVISKPJVIGS-NEPJUHHUSA-N 0 0 205.301 1.952 10 30 BDEERN CCOC(=O)c1cc(C#N)c([N+](=O)[O-])cc1F ZINC000575344708 386710020 /nfs/dbraw/zinc/71/00/20/386710020.db2.gz SNVCKBSJJOVGAJ-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(OC)cc1C#N ZINC000575344451 386690872 /nfs/dbraw/zinc/69/08/72/386690872.db2.gz UQNJGQUYPLCFSQ-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)c1cncc(OC(F)(F)F)c1C#N ZINC000575374309 386787475 /nfs/dbraw/zinc/78/74/75/386787475.db2.gz MAFTUGRBASKEIP-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1cc(C#N)ncc1OC(F)(F)F ZINC000575374383 386788024 /nfs/dbraw/zinc/78/80/24/386788024.db2.gz VYTOAKVSTHNYJY-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)Cc1c(OC)ccc(C#N)c1OC ZINC000575387594 386946687 /nfs/dbraw/zinc/94/66/87/386946687.db2.gz KADRCZBICDDORQ-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN CC1(C(=O)N[C@H]2CCC[C@H]2C#N)CCC1 ZINC000334865028 386922223 /nfs/dbraw/zinc/92/22/23/386922223.db2.gz PQRHSPULKIVMRM-UWVGGRQHSA-N 0 0 206.289 1.985 10 30 BDEERN CCc1cc(OC)cc(C#N)c1CC(=O)OC ZINC000575388172 386932636 /nfs/dbraw/zinc/93/26/36/386932636.db2.gz XXUVFJISFPHELH-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)c([N+](=O)[O-])c1 ZINC000575389106 386952986 /nfs/dbraw/zinc/95/29/86/386952986.db2.gz YFDOXGPLOGFJCT-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1ccc(C#N)c([N+](=O)[O-])c1C(=O)OC ZINC000575388922 386953163 /nfs/dbraw/zinc/95/31/63/386953163.db2.gz LGMCUYGKVUJRRW-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)c(CO)c1 ZINC000575390044 386954473 /nfs/dbraw/zinc/95/44/73/386954473.db2.gz OFIBQBKAMPMVML-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C#N)c(CO)c1 ZINC000575390066 386954524 /nfs/dbraw/zinc/95/45/24/386954524.db2.gz ULNKQNFHIJLCDS-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCOC(=O)c1c(C=O)c(C#N)ccc1[N+](=O)[O-] ZINC000575391218 386959167 /nfs/dbraw/zinc/95/91/67/386959167.db2.gz PGDBVNYKOGKUAV-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(CO)c1C#N ZINC000575391105 386960737 /nfs/dbraw/zinc/96/07/37/386960737.db2.gz GLBKLVVKJSVLFV-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(C=O)c1[N+](=O)[O-] ZINC000575390875 386960880 /nfs/dbraw/zinc/96/08/80/386960880.db2.gz HXHRACJTASMMJD-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C=O)cc1C#N ZINC000575392485 386961763 /nfs/dbraw/zinc/96/17/63/386961763.db2.gz HWHOGMABXIIHGQ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(OC)c1C#N ZINC000575392760 386962339 /nfs/dbraw/zinc/96/23/39/386962339.db2.gz XXWMGAVRUQWMKM-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)Cc1cc(C=O)c(OC)cc1C#N ZINC000575392453 386965943 /nfs/dbraw/zinc/96/59/43/386965943.db2.gz DWAOBEURHBJNNB-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)Cc1cc(C=O)c(C#N)cc1OC ZINC000575392430 386966478 /nfs/dbraw/zinc/96/64/78/386966478.db2.gz AOAPLMARABEBGW-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)c1c(C#N)cc([N+](=O)[O-])cc1OC ZINC000575393670 386979882 /nfs/dbraw/zinc/97/98/82/386979882.db2.gz NDFOQILFEXCDBK-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc([N+](=O)[O-])c(C)cc1C#N ZINC000575394228 386992180 /nfs/dbraw/zinc/99/21/80/386992180.db2.gz IMGHHPNNRFPICQ-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(C)cc([N+](=O)[O-])c1C#N ZINC000575394997 386996210 /nfs/dbraw/zinc/99/62/10/386996210.db2.gz RWOZSCBIIZMBSN-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)Cc1ccc(C)c([N+](=O)[O-])c1C#N ZINC000575394606 386999067 /nfs/dbraw/zinc/99/90/67/386999067.db2.gz MSPDGZQWHGZYON-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(CC)c1CO ZINC000575386435 386948774 /nfs/dbraw/zinc/94/87/74/386948774.db2.gz WNKSIOYYGVQYHF-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CC(C)(C#N)n1cc(Br)cn1 ZINC000575435727 387098857 /nfs/dbraw/zinc/09/88/57/387098857.db2.gz WMUZLSJLUDHWTO-UHFFFAOYSA-N 0 0 214.066 1.904 10 30 BDEERN C#C[C@H](O)c1cc(N)ccc1Br ZINC000575470160 387111122 /nfs/dbraw/zinc/11/11/22/387111122.db2.gz CXUXCUHKNJQOHC-VIFPVBQESA-N 0 0 226.073 1.698 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCC(=O)N1CCCCC1 ZINC000228815437 387121388 /nfs/dbraw/zinc/12/13/88/387121388.db2.gz GAUNPACVKLFRGA-NWDGAFQWSA-N 0 0 235.331 1.281 10 30 BDEERN O=C[C@H]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000536952893 387165211 /nfs/dbraw/zinc/16/52/11/387165211.db2.gz HTWRVXBCFHDCMK-QMMMGPOBSA-N 0 0 205.213 1.899 10 30 BDEERN C(=N\C1CCCC1)\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536958123 387171662 /nfs/dbraw/zinc/17/16/62/387171662.db2.gz HJHITBDMGVNKHX-ODYDIQAQSA-N 0 0 248.330 1.676 10 30 BDEERN C[C@@H](S)C(=O)Nc1cnn(C)c1Cl ZINC000575592715 387219322 /nfs/dbraw/zinc/21/93/22/387219322.db2.gz GQNJXJDLCUGLIH-SCSAIBSYSA-N 0 0 219.697 1.330 10 30 BDEERN CCS(=O)(=O)c1ccccc1C(=O)CC#N ZINC000575601485 387359849 /nfs/dbraw/zinc/35/98/49/387359849.db2.gz BNHLAHKGIOMQOG-UHFFFAOYSA-N 0 0 237.280 1.577 10 30 BDEERN N#Cc1nc2ccccc2c(=O)n1C1CC1 ZINC000575602964 387366817 /nfs/dbraw/zinc/36/68/17/387366817.db2.gz XVXFXYLCKJEBQR-UHFFFAOYSA-N 0 0 211.224 1.603 10 30 BDEERN O/N=C/[C@H]1C[C@@H]1c1ccc2c(c1)OCO2 ZINC000575602686 387372206 /nfs/dbraw/zinc/37/22/06/387372206.db2.gz SQKNHYHQTUHRTR-CRRDWMIPSA-N 0 0 205.213 1.979 10 30 BDEERN N#CCc1c(O)ccc(N)c1OC(F)F ZINC000575716384 387431613 /nfs/dbraw/zinc/43/16/13/387431613.db2.gz CXJRIXCLKTVXFS-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1c(N)cc(OC(F)F)cc1O ZINC000575716723 387433110 /nfs/dbraw/zinc/43/31/10/387433110.db2.gz IFTBSGQIBUGTPI-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN N#CCc1c([N+](=O)[O-])ccc(N)c1OC(F)F ZINC000575717819 387436991 /nfs/dbraw/zinc/43/69/91/387436991.db2.gz VGTYMLOWKFUJBL-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN N#CCc1ccc(N)c(Br)c1N ZINC000575723253 387446282 /nfs/dbraw/zinc/44/62/82/387446282.db2.gz RWJJGKOWKFACFX-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000130459786 387529268 /nfs/dbraw/zinc/52/92/68/387529268.db2.gz VHWUSYIRTKBTSH-AEJSXWLSSA-N 0 0 210.277 1.314 10 30 BDEERN O=C(C#CBr)NC1(C2CC2)CC1 ZINC000575526487 387533831 /nfs/dbraw/zinc/53/38/31/387533831.db2.gz TUSZEHUYJPJSRG-UHFFFAOYSA-N 0 0 228.089 1.401 10 30 BDEERN C[C@@H](S)C(=O)Nc1cncc(Cl)c1 ZINC000575535973 387576501 /nfs/dbraw/zinc/57/65/01/387576501.db2.gz ATDBGKBIMBHKHB-RXMQYKEDSA-N 0 0 216.693 1.992 10 30 BDEERN C#C[C@@H](CC)Nc1ccc(Br)nn1 ZINC000575561889 387702720 /nfs/dbraw/zinc/70/27/20/387702720.db2.gz WPHPUKZGEODDHS-ZETCQYMHSA-N 0 0 240.104 1.485 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1CCCc2cccnc21 ZINC000194805175 387898454 /nfs/dbraw/zinc/89/84/54/387898454.db2.gz QDKVLPPWLGJTBU-VXGBXAGGSA-N 0 0 243.310 1.920 10 30 BDEERN Cc1cc([N+](=O)[O-])cc(C#N)c1CC#N ZINC000575647402 387882495 /nfs/dbraw/zinc/88/24/95/387882495.db2.gz FTDAGBNKMAAJEQ-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN C=CCCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177531910 387917449 /nfs/dbraw/zinc/91/74/49/387917449.db2.gz OXWNTRFDDJCOHW-SNVBAGLBSA-N 0 0 234.303 1.586 10 30 BDEERN COC(=O)Cc1cccc(C#N)c1OC ZINC000238394379 388018430 /nfs/dbraw/zinc/01/84/30/388018430.db2.gz HYXSJQGNFCYZQI-UHFFFAOYSA-N 0 0 205.213 1.282 10 30 BDEERN C#C[C@@H](NN)c1coc(Br)c1 ZINC000306667862 388112151 /nfs/dbraw/zinc/11/21/51/388112151.db2.gz JWTMDDXYYYYCIR-ZCFIWIBFSA-N 0 0 215.050 1.180 10 30 BDEERN C[C@]1(C(=O)N[C@@H]2CCC[C@H]2C#N)CCCO1 ZINC000250814574 388191478 /nfs/dbraw/zinc/19/14/78/388191478.db2.gz WHNXKBOWESJAOS-HOSYDEDBSA-N 0 0 222.288 1.364 10 30 BDEERN COc1cc(C=NNCCC#N)ccc1O ZINC000254764067 388360197 /nfs/dbraw/zinc/36/01/97/388360197.db2.gz QSWSIEKAOCPWJX-UHFFFAOYSA-N 0 0 219.244 1.238 10 30 BDEERN CC1(C)C[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000228676268 388387087 /nfs/dbraw/zinc/38/70/87/388387087.db2.gz CTUYISZHLRLSBR-BBBLOLIVSA-N 0 0 206.289 1.841 10 30 BDEERN CSc1sc(C(N)=O)c(N)c1C#N ZINC000066354176 388400151 /nfs/dbraw/zinc/40/01/51/388400151.db2.gz QJGQLUOMIQZHBM-UHFFFAOYSA-N 0 0 213.287 1.023 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C=O)c1F ZINC000575390007 388570177 /nfs/dbraw/zinc/57/01/77/388570177.db2.gz BDFJXHDXKGBGKB-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CC(C)COCCNc1ccc(C#N)nn1 ZINC000301867492 388616485 /nfs/dbraw/zinc/61/64/85/388616485.db2.gz BWIBNFQJGISSMT-UHFFFAOYSA-N 0 0 220.276 1.433 10 30 BDEERN CC(C)(C)OC(=O)N1CC(OC[C@H]2CO2)C1 ZINC000066309235 388681737 /nfs/dbraw/zinc/68/17/37/388681737.db2.gz OTCZCPIWHUSOBM-VIFPVBQESA-N 0 0 229.276 1.021 10 30 BDEERN CC1CC(C#N)(C(=O)N2CCS[C@@H](C)C2)C1 ZINC000124596359 388664643 /nfs/dbraw/zinc/66/46/43/388664643.db2.gz OGGCTPSUSVZGKB-YZRBJQDESA-N 0 0 238.356 1.890 10 30 BDEERN NS(=O)(=O)c1ccc(N=Cc2ccc[nH]2)cc1 ZINC000254396445 388737027 /nfs/dbraw/zinc/73/70/27/388737027.db2.gz RVWRCAGVSNVGKQ-UHFFFAOYSA-N 0 0 249.295 1.413 10 30 BDEERN C=C(Cl)CNc1ccc(Br)nn1 ZINC000575453231 388747984 /nfs/dbraw/zinc/74/79/84/388747984.db2.gz CFGIQWJEOXJQBU-UHFFFAOYSA-N 0 0 248.511 1.825 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1O ZINC000227616928 388754056 /nfs/dbraw/zinc/75/40/56/388754056.db2.gz QHDYFTCLDRXDNK-GZMMTYOYSA-N 0 0 246.266 1.520 10 30 BDEERN C#C[C@H](CC)NCc1c(C)nn(C)c1OC ZINC000229899544 388804836 /nfs/dbraw/zinc/80/48/36/388804836.db2.gz HJNKUVVRICRPNX-SNVBAGLBSA-N 0 0 221.304 1.239 10 30 BDEERN Cc1oc(C#N)cc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000281718986 388806698 /nfs/dbraw/zinc/80/66/98/388806698.db2.gz IEFNDXKNLLXBGH-IUCAKERBSA-N 0 0 248.282 1.709 10 30 BDEERN CS(=O)(=O)OCc1ccc2[nH]cnc2c1 ZINC000575454528 388765151 /nfs/dbraw/zinc/76/51/51/388765151.db2.gz RQZNAWFWIMESLT-UHFFFAOYSA-N 0 0 226.257 1.039 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)C(=O)NC(C)(C)C ZINC000229029070 388778236 /nfs/dbraw/zinc/77/82/36/388778236.db2.gz PEFUAKSNHKYHKN-HBNTYKKESA-N 0 0 237.347 1.571 10 30 BDEERN C[C@H](CNc1ncccc1C#N)[S@](C)=O ZINC000125452368 388787741 /nfs/dbraw/zinc/78/77/41/388787741.db2.gz XYKHICZKMMPALP-ANRSDYALSA-N 0 0 223.301 1.132 10 30 BDEERN CCC[C@@H]1C[C@@H]1Nc1cnc(C#N)cn1 ZINC000126020737 388817135 /nfs/dbraw/zinc/81/71/35/388817135.db2.gz GOQKIKIBQJYMJC-SCZZXKLOSA-N 0 0 202.261 1.949 10 30 BDEERN CO[C@@H]1C[C@@H](CO)N(Cc2ccccc2C#N)C1 ZINC000284498420 388827571 /nfs/dbraw/zinc/82/75/71/388827571.db2.gz HAIJERMLCORVDK-UONOGXRCSA-N 0 0 246.310 1.140 10 30 BDEERN CC(C)(C)[C@H](O)CNC(=O)C#Cc1ccccc1 ZINC000269629176 389009786 /nfs/dbraw/zinc/00/97/86/389009786.db2.gz VUTSYJKDUKRQTI-CYBMUJFWSA-N 0 0 245.322 1.561 10 30 BDEERN C#C[C@H](C)NC(=O)[C@H]1Oc2ccccc2[C@@H]1C ZINC000186077032 533295559 /nfs/dbraw/zinc/29/55/59/533295559.db2.gz TWBLMAODKSIDBC-KWBADKCTSA-N 0 0 229.279 1.689 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H](C)COC)c1 ZINC000103363559 533349140 /nfs/dbraw/zinc/34/91/40/533349140.db2.gz PEHLKTGJIQKLAL-SNVBAGLBSA-N 0 0 217.268 1.889 10 30 BDEERN CC[C@@H]1CN(c2nccc(C#N)n2)C[C@@H](C)O1 ZINC000297239993 132221559 /nfs/dbraw/zinc/22/15/59/132221559.db2.gz UQOSNBTVNPAQPU-MWLCHTKSSA-N 0 0 232.287 1.352 10 30 BDEERN N#Cc1ccnc(N2CCO[C@@H]3CCCC[C@H]32)n1 ZINC000297525364 132221729 /nfs/dbraw/zinc/22/17/29/132221729.db2.gz OTVGCNSRJQMYBF-VXGBXAGGSA-N 0 0 244.298 1.496 10 30 BDEERN N#Cc1ccnc(N2CCC[C@H](C3CC3)C2)n1 ZINC000333740798 132245463 /nfs/dbraw/zinc/24/54/63/132245463.db2.gz VTPVXLXYMPLYMD-NSHDSACASA-N 0 0 228.299 1.975 10 30 BDEERN CC1CCN(c2ncccc2/C(N)=N/O)CC1 ZINC000019484689 132325366 /nfs/dbraw/zinc/32/53/66/132325366.db2.gz WMVQGKYWJJYDCC-UHFFFAOYSA-N 0 0 234.303 1.412 10 30 BDEERN C[C@H]1CCCCN1c1ncccc1/C(N)=N/O ZINC000019486785 132325491 /nfs/dbraw/zinc/32/54/91/132325491.db2.gz QBBIJPZKCGWJHR-VIFPVBQESA-N 0 0 234.303 1.555 10 30 BDEERN CC[C@H]1COCCN1c1cc(C#N)ccn1 ZINC000036326898 132342156 /nfs/dbraw/zinc/34/21/56/132342156.db2.gz HSLUQSMIEYENOM-NSHDSACASA-N 0 0 217.272 1.568 10 30 BDEERN Fc1ccccc1N1CCN(C[C@@H]2CO2)CC1 ZINC000037746588 132345292 /nfs/dbraw/zinc/34/52/92/132345292.db2.gz NXZJJBZJBNPHMU-LLVKDONJSA-N 0 0 236.290 1.347 10 30 BDEERN C[C@H]1CN(c2ccc(N)cc2C#N)CCO1 ZINC000041020132 132349053 /nfs/dbraw/zinc/34/90/53/132349053.db2.gz YHIRNIBXDGAGAU-VIFPVBQESA-N 0 0 217.272 1.366 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1c1ccccc1C#N ZINC000042424986 132351716 /nfs/dbraw/zinc/35/17/16/132351716.db2.gz ZFANFBKWKZFGIO-ZDUSSCGKSA-N 0 0 243.310 1.663 10 30 BDEERN O=CC1CCN(c2ccncc2[N+](=O)[O-])CC1 ZINC000054268460 132363804 /nfs/dbraw/zinc/36/38/04/132363804.db2.gz YNHSYXACRXXQGL-UHFFFAOYSA-N 0 0 235.243 1.405 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CCC[C@@H](C=O)C2)n1 ZINC000054268821 132364042 /nfs/dbraw/zinc/36/40/42/132364042.db2.gz YHEJBFUPNLARSB-GFCCVEGCSA-N 0 0 243.310 1.985 10 30 BDEERN Cc1nccc(NC(=O)N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000408353264 133475135 /nfs/dbraw/zinc/47/51/35/133475135.db2.gz ZXCZNJHVIJJHNS-NXEZZACHSA-N 0 0 245.286 1.599 10 30 BDEERN N#CCCNC(=O)C1(C2CC2)CCOCC1 ZINC000408371412 133478395 /nfs/dbraw/zinc/47/83/95/133478395.db2.gz XOONAEIZEHRVBH-UHFFFAOYSA-N 0 0 222.288 1.223 10 30 BDEERN CC[C@H]1OCCC[C@H]1C(=O)N(C)CCC#N ZINC000408383398 133481132 /nfs/dbraw/zinc/48/11/32/133481132.db2.gz WXLURCLOYKSFLO-GHMZBOCLSA-N 0 0 224.304 1.564 10 30 BDEERN C[C@@H]1CN(c2nccc(C#N)n2)[C@H](C)[C@H](C)O1 ZINC000408456239 133498152 /nfs/dbraw/zinc/49/81/52/133498152.db2.gz HCTBEOQBSDDRRQ-BBBLOLIVSA-N 0 0 232.287 1.350 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H]32)o1 ZINC000336033876 134059190 /nfs/dbraw/zinc/05/91/90/134059190.db2.gz LNARVEVMEJJIPI-SCZZXKLOSA-N 0 0 216.240 1.776 10 30 BDEERN C[C@@H]1CCCN(S(=O)(=O)CCC#N)[C@@H]1C ZINC000336262804 134141658 /nfs/dbraw/zinc/14/16/58/134141658.db2.gz CGTPOZQZGFJSKZ-NXEZZACHSA-N 0 0 230.333 1.350 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1ccc(O)cc1 ZINC000336313080 134143012 /nfs/dbraw/zinc/14/30/12/134143012.db2.gz IPNKKFOXKQUACH-YPMHNXCESA-N 0 0 244.294 1.743 10 30 BDEERN C=CCCCC(=O)NC[C@@H](C)N1CCOCC1 ZINC000175261408 134286500 /nfs/dbraw/zinc/28/65/00/134286500.db2.gz VNUCLUXKXLQHGI-GFCCVEGCSA-N 0 0 240.347 1.180 10 30 BDEERN C[C@@]1(Nc2cccc(C#N)n2)CCCOC1 ZINC000221178706 134316891 /nfs/dbraw/zinc/31/68/91/134316891.db2.gz JTCMNRVVDCYQJG-GFCCVEGCSA-N 0 0 217.272 1.934 10 30 BDEERN C[C@H](C#N)N1CCC(CC(=O)N2CCCC2)CC1 ZINC000181551242 134337524 /nfs/dbraw/zinc/33/75/24/134337524.db2.gz VVRGOVUDYWVOEY-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN CCOC(=O)N1CCCN([C@@H](C)C#N)CC1 ZINC000181647161 134338157 /nfs/dbraw/zinc/33/81/57/134338157.db2.gz MGMBXAHSYQVXOG-JTQLQIEISA-N 0 0 225.292 1.063 10 30 BDEERN COc1cccc([C@@H]2CN([C@H](C)C#N)CCO2)c1 ZINC000182032092 134341631 /nfs/dbraw/zinc/34/16/31/134341631.db2.gz NLICZKAOLGWTLA-RISCZKNCSA-N 0 0 246.310 1.981 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCC(=O)NC1CCCCC1 ZINC000408109249 134394081 /nfs/dbraw/zinc/39/40/81/134394081.db2.gz XOCDTGVDTFJTFV-YPMHNXCESA-N 0 0 249.358 1.717 10 30 BDEERN C[C@H](CC#N)N[C@@H](CO)c1ccccc1 ZINC000063002630 134395440 /nfs/dbraw/zinc/39/54/40/134395440.db2.gz WCSIEIGBOXRRMW-PWSUYJOCSA-N 0 0 204.273 1.612 10 30 BDEERN C[C@@H](C#N)N1CCN(c2ncccc2F)CC1 ZINC000112766131 134511680 /nfs/dbraw/zinc/51/16/80/134511680.db2.gz XCSVIYXLAYRSHF-JTQLQIEISA-N 0 0 234.278 1.255 10 30 BDEERN C#CCNC(=O)N1CCC[C@H]1c1ccco1 ZINC000116413195 134601446 /nfs/dbraw/zinc/60/14/46/134601446.db2.gz WAHFSWUBTXWWPU-JTQLQIEISA-N 0 0 218.256 1.759 10 30 BDEERN CO[C@H](C(=O)N[C@@H]1CCC[C@@H]1C#N)C1CC1 ZINC000408286279 134674879 /nfs/dbraw/zinc/67/48/79/134674879.db2.gz KIVLSNGUCGFGRA-MXWKQRLJSA-N 0 0 222.288 1.220 10 30 BDEERN C=CC[C@H](CO)Nc1ncc([N+](=O)[O-])cc1C ZINC000302162348 134856502 /nfs/dbraw/zinc/85/65/02/134856502.db2.gz YUAFFTFEWXJHFX-SECBINFHSA-N 0 0 237.259 1.647 10 30 BDEERN C=CCOCCCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000079537253 135329849 /nfs/dbraw/zinc/32/98/49/135329849.db2.gz LHAWLQXDQXSAMR-NWDGAFQWSA-N 0 0 241.331 1.653 10 30 BDEERN C=CCOCCCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000079537246 135329912 /nfs/dbraw/zinc/32/99/12/135329912.db2.gz LHAWLQXDQXSAMR-NEPJUHHUSA-N 0 0 241.331 1.653 10 30 BDEERN N/C(=N/O)[C@H]1CCCCN1Cc1nccs1 ZINC000087377445 135506438 /nfs/dbraw/zinc/50/64/38/135506438.db2.gz YCSKGRWXKMYHLG-MRVPVSSYSA-N 0 0 240.332 1.244 10 30 BDEERN C=CCCS(=O)(=O)N1C[C@@H]2CCC[C@H]21 ZINC000335337352 136044724 /nfs/dbraw/zinc/04/47/24/136044724.db2.gz VVXFYTBGEOJTCR-VHSXEESVSA-N 0 0 215.318 1.377 10 30 BDEERN Cc1c[nH]cc(C(=O)N[C@@H]2CCC[C@H]2C#N)c1=O ZINC000408167652 397968524 /nfs/dbraw/zinc/96/85/24/397968524.db2.gz FJHHKFZLQWAYLT-GXSJLCMTSA-N 0 0 245.282 1.105 10 30 BDEERN C[C@H](CO)N(C)c1ccc2c(C#N)nccc2c1 ZINC000143440756 397988607 /nfs/dbraw/zinc/98/86/07/397988607.db2.gz OFSVTTDWDPHHHC-SNVBAGLBSA-N 0 0 241.294 1.923 10 30 BDEERN C/C(=N\O)c1cc(F)cc2c1cnn2C ZINC000584614011 398078120 /nfs/dbraw/zinc/07/81/20/398078120.db2.gz WACMBBSHUKUFCK-AWNIVKPZSA-N 0 0 207.208 1.911 10 30 BDEERN CC1(C)c2ccccc2CC(C=O)=C1O ZINC000584626044 398079653 /nfs/dbraw/zinc/07/96/53/398079653.db2.gz FJJGHLFEHFRTTA-JTQLQIEISA-N 0 0 202.253 1.905 10 30 BDEERN CC(C)N[C@]1(C#N)COc2cc(O)ccc21 ZINC000036924690 167142344 /nfs/dbraw/zinc/14/23/44/167142344.db2.gz OGRMWDGXFJAZFW-GFCCVEGCSA-N 0 0 218.256 1.501 10 30 BDEERN C=C[C@@H](C(=O)[O-])N(C)Cc1ccsc1 ZINC000301046915 487572059 /nfs/dbraw/zinc/57/20/59/487572059.db2.gz PAVHLUUWBDAKFO-VIFPVBQESA-N 0 0 211.286 1.819 10 30 BDEERN C#CC(C)(C)NC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000197181619 166114467 /nfs/dbraw/zinc/11/44/67/166114467.db2.gz UIDQKOBVPFVHFS-HBNTYKKESA-N 0 0 234.368 1.827 10 30 BDEERN C#CCN[C@@]1(C#N)CCOc2ccccc21 ZINC000051963015 166191241 /nfs/dbraw/zinc/19/12/41/166191241.db2.gz OXYDZEGNMQIATE-CYBMUJFWSA-N 0 0 212.252 1.411 10 30 BDEERN C#CCN[C@@](C)(C(=O)OC)c1ccc(C)c(C)c1 ZINC000051964392 166191420 /nfs/dbraw/zinc/19/14/20/166191420.db2.gz ZKRWADVNFCNTAY-OAHLLOKOSA-N 0 0 245.322 1.914 10 30 BDEERN C#CCOC(=O)c1c(C)c(C)sc1N ZINC000082689351 166194783 /nfs/dbraw/zinc/19/47/83/166194783.db2.gz VBGMDOYNMOHSSO-UHFFFAOYSA-N 0 0 209.270 1.737 10 30 BDEERN C#Cc1cccc(NC(=O)[C@H]([NH3+])[C@@H](C)CC)c1 ZINC000019439180 166222336 /nfs/dbraw/zinc/22/23/36/166222336.db2.gz UJROHDYWJBVBEC-GXFFZTMASA-N 0 0 230.311 1.980 10 30 BDEERN C=CCC[C@](N)(C(=O)OC)C(F)(F)F ZINC000043464688 166306383 /nfs/dbraw/zinc/30/63/83/166306383.db2.gz LGTRPXSUGOBEDL-ZETCQYMHSA-N 0 0 211.183 1.385 10 30 BDEERN C=CCN(C(=O)[C@@H]1CSCN1)C1CCCC1 ZINC000037817625 166310445 /nfs/dbraw/zinc/31/04/45/166310445.db2.gz WFBVPARJQGTDCF-NSHDSACASA-N 0 0 240.372 1.606 10 30 BDEERN C=CCN(C)Cc1c(C)nn(C)c1OC ZINC000154759717 166321812 /nfs/dbraw/zinc/32/18/12/166321812.db2.gz APXFSTQPZOZWCU-UHFFFAOYSA-N 0 0 209.293 1.355 10 30 BDEERN C=CCNC(=S)N=NC(C)c1ccccn1 ZINC000013152627 166348209 /nfs/dbraw/zinc/34/82/09/166348209.db2.gz FDKSOUXJZSXTHD-ZROIWOOFSA-N 0 0 234.328 1.867 10 30 BDEERN C=CCN1C(=O)[C@@H]2C[C@]2(c2ccc(N)cc2)C1=O ZINC000028091007 166350535 /nfs/dbraw/zinc/35/05/35/166350535.db2.gz YIWKQBAAMVQYSJ-SMDDNHRTSA-N 0 0 242.278 1.081 10 30 BDEERN C=CCNCC(=O)c1cc(C)ccc1OC ZINC000049817156 166398970 /nfs/dbraw/zinc/39/89/70/166398970.db2.gz AYBXCTDTASGWTP-UHFFFAOYSA-N 0 0 219.284 1.962 10 30 BDEERN C=CCN[C@@]1(C#N)COc2cc(O)ccc21 ZINC000051959996 166405963 /nfs/dbraw/zinc/40/59/63/166405963.db2.gz SJIFBCKYLWMVJF-LBPRGKRZSA-N 0 0 216.240 1.279 10 30 BDEERN CC(C)(C)OC(=O)NCC1(C=O)CCOCC1 ZINC000098096014 166659969 /nfs/dbraw/zinc/65/99/69/166659969.db2.gz ULADDBHAWFWFAK-UHFFFAOYSA-N 0 0 243.303 1.507 10 30 BDEERN CC(C)(C)OC(=O)[C@@H](c1ccccc1)[C@H](N)C#N ZINC000083263163 166671993 /nfs/dbraw/zinc/67/19/93/166671993.db2.gz HSFLTNVWUWGPIR-NEPJUHHUSA-N 0 0 246.310 1.963 10 30 BDEERN CC(C)NC(=O)CN(C)c1cccc(C#N)c1 ZINC000059183859 167049782 /nfs/dbraw/zinc/04/97/82/167049782.db2.gz PUGRMGUNYINTGL-UHFFFAOYSA-N 0 0 231.299 1.519 10 30 BDEERN CC(C)NC(=O)N1CCN(C(C)(C)C#N)CC1 ZINC000070141353 167069850 /nfs/dbraw/zinc/06/98/50/167069850.db2.gz PSUPYLWJHUNCOT-UHFFFAOYSA-N 0 0 238.335 1.024 10 30 BDEERN CC(C)OCCOCc1ccc(C#CCO)cc1 ZINC000049621087 167249229 /nfs/dbraw/zinc/24/92/29/167249229.db2.gz DAAKIHXPEQYQCX-UHFFFAOYSA-N 0 0 248.322 1.972 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)NC[C@@H]1CCCO1 ZINC000044811891 167340158 /nfs/dbraw/zinc/34/01/58/167340158.db2.gz FCUTYPJBNISMPH-VHSXEESVSA-N 0 0 210.277 1.077 10 30 BDEERN CC(C)[C@@H](C(=O)N1CCCCC1)/C(N)=N/O ZINC000044864768 167343301 /nfs/dbraw/zinc/34/33/01/167343301.db2.gz LNHPKYLUSYPWLL-SECBINFHSA-N 0 0 227.308 1.018 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1ccc(C#CCO)cn1 ZINC000061861440 167378702 /nfs/dbraw/zinc/37/87/02/167378702.db2.gz YILUQVAITLNCKD-LLVKDONJSA-N 0 0 246.310 1.200 10 30 BDEERN C[C@H](C(=O)NCC1CCC(C)CC1)/C(N)=N/O ZINC000063151353 168154688 /nfs/dbraw/zinc/15/46/88/168154688.db2.gz DOPZXXDZNNXASD-KYHHOPLUSA-N 0 0 241.335 1.311 10 30 BDEERN CCC(=O)N(C)Cc1cccc(C#CCCO)c1 ZINC000049589549 168211637 /nfs/dbraw/zinc/21/16/37/168211637.db2.gz CNGFWHMKCCEJIN-UHFFFAOYSA-N 0 0 245.322 1.789 10 30 BDEERN CCC(=O)Nc1ccccc1C#CC[NH3+] ZINC000037471180 168246996 /nfs/dbraw/zinc/24/69/96/168246996.db2.gz OYOCLIMTAMLHDV-UHFFFAOYSA-N 0 0 202.257 1.345 10 30 BDEERN CCC(C#N)(CC)C(=O)NCc1cnc(C)cn1 ZINC000061322665 168261055 /nfs/dbraw/zinc/26/10/55/168261055.db2.gz XZHLOOQDTOMWBE-UHFFFAOYSA-N 0 0 246.314 1.731 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)c1c(C)n[nH]c1C ZINC000037841958 169889165 /nfs/dbraw/zinc/88/91/65/169889165.db2.gz SZKDVBBUGZOSHW-MRVPVSSYSA-N 0 0 234.303 1.648 10 30 BDEERN CCOC(=O)C(=CNc1ccccc1)[N+](=O)[O-] ZINC000100205519 170180254 /nfs/dbraw/zinc/18/02/54/170180254.db2.gz KTOJZPHFRXGBDD-CSKARUKUSA-N 0 0 236.227 1.780 10 30 BDEERN CCOC(=O)N1C[C@H]2CCC[C@H]2[C@@H]1C#N ZINC000095942574 170241113 /nfs/dbraw/zinc/24/11/13/170241113.db2.gz BWPBQANDYJXWEZ-BBBLOLIVSA-N 0 0 208.261 1.767 10 30 BDEERN CCOC(=O)NCc1ccccc1C#CCCO ZINC000049589817 170242270 /nfs/dbraw/zinc/24/22/70/170242270.db2.gz NSXIZEULJWTPEY-UHFFFAOYSA-N 0 0 247.294 1.667 10 30 BDEERN CCOC(=O)NCc1cccc(C#CCCO)c1 ZINC000049589826 170242562 /nfs/dbraw/zinc/24/25/62/170242562.db2.gz LMOAAOMCMCVMLC-UHFFFAOYSA-N 0 0 247.294 1.667 10 30 BDEERN CCOC(=O)N[C@H](C)c1cccc(C#CCO)c1 ZINC000049589945 170243486 /nfs/dbraw/zinc/24/34/86/170243486.db2.gz ZXLQISMXTJXSEC-LLVKDONJSA-N 0 0 247.294 1.838 10 30 BDEERN CCOC(=O)[C@@](C)(C#N)Cc1ccccn1 ZINC000082164625 170260666 /nfs/dbraw/zinc/26/06/66/170260666.db2.gz ADQZYJTWNUSGCH-GFCCVEGCSA-N 0 0 218.256 1.717 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1ccncc1 ZINC000044231954 170263829 /nfs/dbraw/zinc/26/38/29/170263829.db2.gz JIQWAKDBNFJBNH-JTQLQIEISA-N 0 0 204.229 1.327 10 30 BDEERN CCOC(=O)[C@H](C(C)=O)c1ccc(C#N)cc1 ZINC000082297589 170264222 /nfs/dbraw/zinc/26/42/22/170264222.db2.gz GYTMCJNMXVSIBI-GFCCVEGCSA-N 0 0 231.251 1.794 10 30 BDEERN CCOC(=O)[C@H](C=O)Cc1ccc(C)nc1 ZINC000033606261 170270637 /nfs/dbraw/zinc/27/06/37/170270637.db2.gz IIOWETJNAPDAGC-NSHDSACASA-N 0 0 221.256 1.311 10 30 BDEERN CCOC(=O)[C@H]1CCCN1[C@@H](CC)CC#N ZINC000050064940 170280508 /nfs/dbraw/zinc/28/05/08/170280508.db2.gz GQLKTVUWZRWUHI-WDEREUQCSA-N 0 0 224.304 1.706 10 30 BDEERN CCOC(=O)c1c(N)sc(C)c1C#N ZINC000039084108 170288953 /nfs/dbraw/zinc/28/89/53/170288953.db2.gz CKLHHWMLFSEHHO-UHFFFAOYSA-N 0 0 210.258 1.687 10 30 BDEERN CCOC(=O)c1nn(C(C)C)c(N)c1C#N ZINC000036489864 170308509 /nfs/dbraw/zinc/30/85/09/170308509.db2.gz CGLOVZXARORHGN-UHFFFAOYSA-N 0 0 222.248 1.095 10 30 BDEERN CCOc1cccc(/C=N\n2cnnc2)c1 ZINC000033286850 170572443 /nfs/dbraw/zinc/57/24/43/170572443.db2.gz PILUAINMDHQOMI-AUWJEWJLSA-N 0 0 216.244 1.559 10 30 BDEERN CC[C@@H]1COCCN1CC[C@@H](C#N)NC1CC1 ZINC000062435261 171106982 /nfs/dbraw/zinc/10/69/82/171106982.db2.gz FMDLREGBYIYLPN-QWHCGFSZSA-N 0 0 237.347 1.131 10 30 BDEERN CC[C@H](C#N)n1cc(Br)c(N)n1 ZINC000043542014 171220396 /nfs/dbraw/zinc/22/03/96/171220396.db2.gz PMYBACPRTNRJMU-RXMQYKEDSA-N 0 0 229.081 1.702 10 30 BDEERN CC[C@H](C(=O)[O-])[N@H+](C)Cc1cccnc1C#N ZINC000061659539 171236189 /nfs/dbraw/zinc/23/61/89/171236189.db2.gz TUFYVSODADLUTE-LLVKDONJSA-N 0 0 233.271 1.248 10 30 BDEERN CC[C@H](C)C(=O)NCc1ccccc1C#CCO ZINC000049588025 171252302 /nfs/dbraw/zinc/25/23/02/171252302.db2.gz SCLWPFGPBLXIMU-LBPRGKRZSA-N 0 0 245.322 1.693 10 30 BDEERN CC[C@H](C)NC(=O)c1ccc(C#CCO)cc1 ZINC000037566995 171336615 /nfs/dbraw/zinc/33/66/15/171336615.db2.gz FRZCDXCUABNMGZ-NSHDSACASA-N 0 0 231.295 1.559 10 30 BDEERN CC[C@H](C)N[C@H](C#N)c1c(C)nn(C)c1C ZINC000038064495 171347062 /nfs/dbraw/zinc/34/70/62/171347062.db2.gz UFFOPLHOKVUTFS-GZMMTYOYSA-N 0 0 220.320 1.990 10 30 BDEERN CC[C@H](C)OCCC(=O)N(C)CCC#N ZINC000048264632 171355076 /nfs/dbraw/zinc/35/50/76/171355076.db2.gz LAKNLMRZSQMSEM-JTQLQIEISA-N 0 0 212.293 1.564 10 30 BDEERN CC[C@H](Nc1ccc(Cl)c(C#N)n1)C(N)=O ZINC000292263864 171551663 /nfs/dbraw/zinc/55/16/63/171551663.db2.gz IGHOJMXJLZBNIW-ZETCQYMHSA-N 0 0 238.678 1.282 10 30 BDEERN CN(C(=O)[C@@H]1CSCN1)c1cccc(C#N)c1 ZINC000061980853 172329827 /nfs/dbraw/zinc/32/98/27/172329827.db2.gz CODMAQQTLVGRQP-NSHDSACASA-N 0 0 247.323 1.184 10 30 BDEERN CN(C(=O)[C@H]1CSCN1)c1cccc(C#N)c1 ZINC000061980856 172335083 /nfs/dbraw/zinc/33/50/83/172335083.db2.gz CODMAQQTLVGRQP-LLVKDONJSA-N 0 0 247.323 1.184 10 30 BDEERN CN(C(=O)c1ccc(F)cc1C#CCO)C1CC1 ZINC000037569639 172340376 /nfs/dbraw/zinc/34/03/76/172340376.db2.gz UOJLAACCPSWESU-UHFFFAOYSA-N 0 0 247.269 1.404 10 30 BDEERN CN(C)/C=C/c1cccc(C#N)c1[N+](=O)[O-] ZINC000039644322 172350629 /nfs/dbraw/zinc/35/06/29/172350629.db2.gz HNWGYOYCIRSRHK-VOTSOKGWSA-N 0 0 217.228 1.999 10 30 BDEERN CN(C)C(=O)CCNc1ccc(C#N)cc1 ZINC000037752241 172360241 /nfs/dbraw/zinc/36/02/41/172360241.db2.gz XUHGFRGTJXHPRN-UHFFFAOYSA-N 0 0 217.272 1.448 10 30 BDEERN CN(C)C(=S)Oc1ccc(C#N)cc1 ZINC000036448718 172393625 /nfs/dbraw/zinc/39/36/25/172393625.db2.gz GTTAZAJSJDMXSJ-UHFFFAOYSA-N 0 0 206.270 1.784 10 30 BDEERN CN(C)[C@]1(C#N)COc2cc(O)ccc21 ZINC000037354950 172542752 /nfs/dbraw/zinc/54/27/52/172542752.db2.gz WJNFVPODMOTJRS-LLVKDONJSA-N 0 0 204.229 1.065 10 30 BDEERN CN(C)c1ccc(/C=N\n2cnnc2)cc1 ZINC000031648655 172549138 /nfs/dbraw/zinc/54/91/38/172549138.db2.gz YDHQRSFAZYRBTA-AUWJEWJLSA-N 0 0 215.260 1.226 10 30 BDEERN CN(CC(=O)NC1CC1)c1ccccc1C#N ZINC000050682595 172611279 /nfs/dbraw/zinc/61/12/79/172611279.db2.gz LDGMMZBGBORGRE-UHFFFAOYSA-N 0 0 229.283 1.273 10 30 BDEERN CN(CC1CC1)c1ccc(F)cc1/C(N)=N/O ZINC000104235299 172652785 /nfs/dbraw/zinc/65/27/85/172652785.db2.gz HRDUPRCQICXNKO-UHFFFAOYSA-N 0 0 237.278 1.766 10 30 BDEERN CN(CCC#N)C(=O)Cc1ccc(N)cc1 ZINC000019833359 172663831 /nfs/dbraw/zinc/66/38/31/172663831.db2.gz CCVCRIRXKRJVIU-UHFFFAOYSA-N 0 0 217.272 1.183 10 30 BDEERN CN(CCC#N)c1c(F)cc(N)cc1F ZINC000038039842 172666115 /nfs/dbraw/zinc/66/61/15/172666115.db2.gz UAMLVVWGNYXTQH-UHFFFAOYSA-N 0 0 211.215 1.897 10 30 BDEERN CN1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000019933890 173093190 /nfs/dbraw/zinc/09/31/90/173093190.db2.gz NSNYAYMQDLBOQI-JTQLQIEISA-N 0 0 221.329 1.560 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1[C@@H]1CCCC[C@@H]1C#N ZINC000042422144 173297607 /nfs/dbraw/zinc/29/76/07/173297607.db2.gz IKIOPUUFZYJHGB-UPJWGTAASA-N 0 0 249.358 1.669 10 30 BDEERN CN[C@@]1(C#N)CCN(Cc2ccccc2)C1 ZINC000020596088 173440385 /nfs/dbraw/zinc/44/03/85/173440385.db2.gz JSGLHPVPVRKUMS-CYBMUJFWSA-N 0 0 215.300 1.374 10 30 BDEERN CN[C@H](C#N)c1ccc(OC)c(OC)c1OC ZINC000020378038 173442426 /nfs/dbraw/zinc/44/24/26/173442426.db2.gz IUUMTQPZDCXQIV-SECBINFHSA-N 0 0 236.271 1.496 10 30 BDEERN COC(=O)c1cc2cccc(C#N)c2[nH]1 ZINC000260081920 173865145 /nfs/dbraw/zinc/86/51/45/173865145.db2.gz NNVOWPQMYKYCGM-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN COCCCN[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175742 174250128 /nfs/dbraw/zinc/25/01/28/174250128.db2.gz GHWSMUUQDMXGCI-LLVKDONJSA-N 0 0 248.282 1.606 10 30 BDEERN COCCCNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000234623026 174251723 /nfs/dbraw/zinc/25/17/23/174251723.db2.gz YQVUVBQAGHNYNI-UHFFFAOYSA-N 0 0 236.231 1.310 10 30 BDEERN COCCCOCc1ccc(/C(N)=N/O)cc1 ZINC000037747410 174255082 /nfs/dbraw/zinc/25/50/82/174255082.db2.gz KMABHWXUPFIOBV-UHFFFAOYSA-N 0 0 238.287 1.334 10 30 BDEERN COCCCOc1ccc(F)cc1C#CCO ZINC000037754239 174257284 /nfs/dbraw/zinc/25/72/84/174257284.db2.gz YEQPABWZXATGOD-UHFFFAOYSA-N 0 0 238.258 1.585 10 30 BDEERN COCCN(c1ncccc1C#N)[C@@H](C)COC ZINC000042610311 174302494 /nfs/dbraw/zinc/30/24/94/174302494.db2.gz JDZPBFKJXPRIKK-NSHDSACASA-N 0 0 249.314 1.441 10 30 BDEERN COCCN[C@@]1(C#N)CCOc2ccccc21 ZINC000053256209 174339125 /nfs/dbraw/zinc/33/91/25/174339125.db2.gz OHJAYZWOUKAYOR-CYBMUJFWSA-N 0 0 232.283 1.424 10 30 BDEERN COCc1cccc2c(N)c(C#N)cnc12 ZINC000050843028 174633425 /nfs/dbraw/zinc/63/34/25/174633425.db2.gz KTHFHKSWIVEECK-UHFFFAOYSA-N 0 0 213.240 1.835 10 30 BDEERN COc1cc(/C(N)=N\O)ccc1OCC(C)C ZINC000019511818 174939696 /nfs/dbraw/zinc/93/96/96/174939696.db2.gz XUXCHSWFXISGIS-UHFFFAOYSA-N 0 0 238.287 1.825 10 30 BDEERN COc1cc(OC)c(CCC=O)c(OC)c1 ZINC000095938081 175007475 /nfs/dbraw/zinc/00/74/75/175007475.db2.gz AREHVUYGACETQB-UHFFFAOYSA-N 0 0 224.256 1.844 10 30 BDEERN COc1cc2ncc(C#N)c(N)c2c(OC)c1 ZINC000050842512 175008705 /nfs/dbraw/zinc/00/87/05/175008705.db2.gz DIQVKQAAAVJOOS-UHFFFAOYSA-N 0 0 229.239 1.706 10 30 BDEERN COc1cc(OC)cc(OCC/C(N)=N/O)c1 ZINC000036205196 175010208 /nfs/dbraw/zinc/01/02/08/175010208.db2.gz RLGRSSXGPWYXQC-UHFFFAOYSA-N 0 0 240.259 1.219 10 30 BDEERN COc1cc([C@H](C#N)NC2CC2)ccc1O ZINC000036924891 175015584 /nfs/dbraw/zinc/01/55/84/175015584.db2.gz ARKFSVVIHYGUHC-JTQLQIEISA-N 0 0 218.256 1.717 10 30 BDEERN COc1ccc(-c2nc(CC#N)no2)cc1F ZINC000073641434 175039071 /nfs/dbraw/zinc/03/90/71/175039071.db2.gz SWFKFHNCQLHCPR-UHFFFAOYSA-N 0 0 233.202 1.950 10 30 BDEERN COc1ccc(/C=N/NCCC#N)cc1 ZINC000091364358 175048688 /nfs/dbraw/zinc/04/86/88/175048688.db2.gz QMXHNQFMLIZYIF-NTEUORMPSA-N 0 0 203.245 1.532 10 30 BDEERN COc1ccc(C#CCO)cc1Cn1ccnc1 ZINC000049619014 175051526 /nfs/dbraw/zinc/05/15/26/175051526.db2.gz ADOMYOJLFJSMRR-UHFFFAOYSA-N 0 0 242.278 1.284 10 30 BDEERN COc1ccc(C2=NOC(=O)C2)cc1OC ZINC000100115266 175085638 /nfs/dbraw/zinc/08/56/38/175085638.db2.gz MYGFMUAVKKTGNC-UHFFFAOYSA-N 0 0 221.212 1.355 10 30 BDEERN COc1ccc(CN(C)C[C@H](C)C#N)cc1N ZINC000042454812 175095131 /nfs/dbraw/zinc/09/51/31/175095131.db2.gz WLPUVZAVXJLYFL-SNVBAGLBSA-N 0 0 233.315 1.869 10 30 BDEERN COc1ccc(OC)c(/C=N\n2cnnc2)c1 ZINC000000229056 175164224 /nfs/dbraw/zinc/16/42/24/175164224.db2.gz LNEBYMWBMJHHOA-NSIKDUERSA-N 0 0 232.243 1.178 10 30 BDEERN COc1cccc(C([O-])=C(C=O)C[NH+](C)C)c1 ZINC000064033102 175247610 /nfs/dbraw/zinc/24/76/10/175247610.db2.gz PSXKBAQMEHGZDL-NSHDSACASA-N 0 0 235.283 1.255 10 30 BDEERN COc1ccccc1/N=C1/NC(=O)[C@@H](C)S1 ZINC000011638008 175315685 /nfs/dbraw/zinc/31/56/85/175315685.db2.gz VSVKISJDZWPHFM-SSDOTTSWSA-N 0 0 236.296 1.934 10 30 BDEERN COc1ccccc1C(=O)N1CCC[C@H]1C#N ZINC000057518453 175317675 /nfs/dbraw/zinc/31/76/75/175317675.db2.gz SNLJFNTVXPRZEC-JTQLQIEISA-N 0 0 230.267 1.823 10 30 BDEERN CS(=O)(=O)N1CCCC[C@H]1CCC#N ZINC000032013128 175427166 /nfs/dbraw/zinc/42/71/66/175427166.db2.gz MLHWOEQZLNNPNX-VIFPVBQESA-N 0 0 216.306 1.104 10 30 BDEERN CS(=O)(=O)OCCc1ccc(C#N)cc1 ZINC000098178800 175433993 /nfs/dbraw/zinc/43/39/93/175433993.db2.gz QQZUTVCAQZLTTH-UHFFFAOYSA-N 0 0 225.269 1.077 10 30 BDEERN C[C@@H](C(N)=O)N(CCC#N)c1ccccc1 ZINC000020358724 175630900 /nfs/dbraw/zinc/63/09/00/175630900.db2.gz HVTNIPVRFRBPAD-JTQLQIEISA-N 0 0 217.272 1.280 10 30 BDEERN C[C@@H](CC#N)N(C)c1nccn(C(C)(C)C)c1=O ZINC000063095879 175637726 /nfs/dbraw/zinc/63/77/26/175637726.db2.gz JGLWEFJQKNYAME-JTQLQIEISA-N 0 0 248.330 1.737 10 30 BDEERN C[C@@H]1CC(=O)N(c2ccc(F)c(C#N)c2)C1=O ZINC000103517192 176049210 /nfs/dbraw/zinc/04/92/10/176049210.db2.gz HVSYDXUDIRWMNM-SSDOTTSWSA-N 0 0 232.214 1.597 10 30 BDEERN C[C@@H]1CCCC[C@]1(C#N)N1CCOCC1 ZINC000037357453 176089982 /nfs/dbraw/zinc/08/99/82/176089982.db2.gz DGJURKOQCQPRCK-VXGBXAGGSA-N 0 0 208.305 1.791 10 30 BDEERN C[C@@H]1CCCN1C(=O)c1cncc(C#CCO)c1 ZINC000049628696 176107033 /nfs/dbraw/zinc/10/70/33/176107033.db2.gz UQJHRKBCBKWPHS-LLVKDONJSA-N 0 0 244.294 1.050 10 30 BDEERN C[C@@H]1CCCN1C(=O)c1ccccc1C#CCO ZINC000037912539 176107596 /nfs/dbraw/zinc/10/75/96/176107596.db2.gz ULJIBYHMWBZQGR-GFCCVEGCSA-N 0 0 243.306 1.655 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(C#N)o1 ZINC000336369362 176346029 /nfs/dbraw/zinc/34/60/29/176346029.db2.gz KOESBROKQZOSRA-RKDXNWHRSA-N 0 0 234.255 1.401 10 30 BDEERN C[C@@H]1C[C@H]1C(=O)NCc1ccc(C#CCO)cc1 ZINC000049587897 176432403 /nfs/dbraw/zinc/43/24/03/176432403.db2.gz NZRGDPWVPNXZCN-BXUZGUMPSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H](C#N)CNC(=O)c1cccc(N)c1 ZINC000054158103 176553583 /nfs/dbraw/zinc/55/35/83/176553583.db2.gz QMBUVXKXLGYVBU-MRVPVSSYSA-N 0 0 203.245 1.158 10 30 BDEERN C[C@H](O)c1ccc(N(CC#N)CC#N)c(F)c1 ZINC000035631217 177017458 /nfs/dbraw/zinc/01/74/58/177017458.db2.gz GHTGWXNQLZOOEK-VIFPVBQESA-N 0 0 233.246 1.733 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)COc1ccccc1C#N ZINC000052290307 177383234 /nfs/dbraw/zinc/38/32/34/177383234.db2.gz KPEAMEWPPZPMPO-GXSJLCMTSA-N 0 0 230.267 1.462 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cccc(C#N)c1 ZINC000052290285 177385088 /nfs/dbraw/zinc/38/50/88/177385088.db2.gz SNTYOQGHJBCYSG-GZMMTYOYSA-N 0 0 200.241 1.696 10 30 BDEERN C[C@](C#N)(Cc1ccc(Cl)cc1)NN ZINC000057496088 177440454 /nfs/dbraw/zinc/44/04/54/177440454.db2.gz XICMXGQFYMQLKH-SNVBAGLBSA-N 0 0 209.680 1.628 10 30 BDEERN Cc1c(C)n(C[C@@H]2CCOC2)c(N)c1C#N ZINC000058012141 177556067 /nfs/dbraw/zinc/55/60/67/177556067.db2.gz UGYITAXWBUNKPA-JTQLQIEISA-N 0 0 219.288 1.595 10 30 BDEERN Cc1cc(C#N)nc(N2C[C@@H](O)CC[C@@H]2C)n1 ZINC000399349627 267316914 /nfs/dbraw/zinc/31/69/14/267316914.db2.gz XWQCGRXEBUUCPR-ONGXEEELSA-N 0 0 232.287 1.006 10 30 BDEERN C=CCCS(=O)(=O)NCC[C@@H]1CCCO1 ZINC000675753768 487774731 /nfs/dbraw/zinc/77/47/31/487774731.db2.gz DINMIMLEWFJPHK-JTQLQIEISA-N 0 0 233.333 1.051 10 30 BDEERN COC(=O)/C=C/c1cc(C#N)ccc1N ZINC000167374192 487854198 /nfs/dbraw/zinc/85/41/98/487854198.db2.gz ZUWAWYZKDLQYNQ-HWKANZROSA-N 0 0 202.213 1.327 10 30 BDEERN CC(C)(C)[C@H](O)Cn1cc(C#N)ccc1=O ZINC000309171410 323323297 /nfs/dbraw/zinc/32/32/97/323323297.db2.gz AMSVCZCCHWZJPZ-SNVBAGLBSA-N 0 0 220.272 1.127 10 30 BDEERN CCn1c(C)nnc1CN1CCC(CC#N)CC1 ZINC000542881155 325059985 /nfs/dbraw/zinc/05/99/85/325059985.db2.gz BEKBTGHRYIEBTD-UHFFFAOYSA-N 0 0 247.346 1.732 10 30 BDEERN N#Cc1cnc(N2C[C@@H]3CCC[C@@H]32)cn1 ZINC000547790244 325398572 /nfs/dbraw/zinc/39/85/72/325398572.db2.gz BROLENBOJOJWHI-WPRPVWTQSA-N 0 0 200.245 1.337 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(C)(OCC)CC1 ZINC000381270514 487981703 /nfs/dbraw/zinc/98/17/03/487981703.db2.gz VKDQDTXIVKHFNS-JTQLQIEISA-N 0 0 227.304 1.517 10 30 BDEERN N#Cc1cccc(C(=O)CN2CCCC2)c1 ZINC000260302111 487997576 /nfs/dbraw/zinc/99/75/76/487997576.db2.gz FBKLEODJJWNGCM-UHFFFAOYSA-N 0 0 214.268 1.837 10 30 BDEERN COC[C@@H](O)CN(C)c1cccc(F)c1C#N ZINC000060378747 488042041 /nfs/dbraw/zinc/04/20/41/488042041.db2.gz MQIHCHWGUZNOEQ-VIFPVBQESA-N 0 0 238.262 1.141 10 30 BDEERN C=C[C@H](C)NC(=S)NCC(C)(C)CO ZINC000757136243 582515225 /nfs/dbraw/zinc/51/52/25/582515225.db2.gz ZSLLTZDAAZZQSJ-QMMMGPOBSA-N 0 0 216.350 1.044 10 30 BDEERN CC(=O)N[C@@H](C#N)c1c(F)cccc1F ZINC000095532475 519679261 /nfs/dbraw/zinc/67/92/61/519679261.db2.gz STUAKGIWANXDBC-VIFPVBQESA-N 0 0 210.183 1.666 10 30 BDEERN CCCCS(=O)(=O)ON=C1C=CC(=O)C=C1 ZINC000020397414 520942909 /nfs/dbraw/zinc/94/29/09/520942909.db2.gz IQWDGVVIOJBHTO-UHFFFAOYSA-N 0 0 243.284 1.184 10 30 BDEERN C=CCCCN(C)C(=O)[C@H]1CC[C@H](C)O1 ZINC000155640268 534705181 /nfs/dbraw/zinc/70/51/81/534705181.db2.gz AZQUACMKURWIHS-WDEREUQCSA-N 0 0 211.305 1.979 10 30 BDEERN Cc1ccc(COS(C)(=O)=O)cc1[N+](=O)[O-] ZINC000095756095 524625599 /nfs/dbraw/zinc/62/55/99/524625599.db2.gz JKXXLEMCDCRSQI-UHFFFAOYSA-N 0 0 245.256 1.379 10 30 BDEERN C=CCN(CCO)c1nc2ccccc2o1 ZINC000078428998 534832929 /nfs/dbraw/zinc/83/29/29/534832929.db2.gz KGJYIMMYGYGCCF-UHFFFAOYSA-N 0 0 218.256 1.813 10 30 BDEERN Cc1nn(COCC(F)(F)F)c(C)c1C#N ZINC000062701630 526283270 /nfs/dbraw/zinc/28/32/70/526283270.db2.gz LTSHSMQWOKQPMP-UHFFFAOYSA-N 0 0 233.193 1.908 10 30 BDEERN Cc1nc2c(c(=O)n1C)C[C@@H](CC#N)S2 ZINC000257351855 527093889 /nfs/dbraw/zinc/09/38/89/527093889.db2.gz HMNHTQINYAANAY-SSDOTTSWSA-N 0 0 221.285 1.019 10 30 BDEERN CC(C)(C#N)N1CC(F)(F)C(F)(F)C1 ZINC000335154882 535000170 /nfs/dbraw/zinc/00/01/70/535000170.db2.gz CIBPSWDLYZJXEO-UHFFFAOYSA-N 0 0 210.174 1.875 10 30 BDEERN CC(C)[C@H](CO)C(=O)NC1(C#N)CCCC1 ZINC000408351521 535026479 /nfs/dbraw/zinc/02/64/79/535026479.db2.gz FWBABQUEBGQVAB-JTQLQIEISA-N 0 0 224.304 1.203 10 30 BDEERN CC[C@]1(CO)CCCN(c2nccc(C#N)n2)C1 ZINC000295100589 535951323 /nfs/dbraw/zinc/95/13/23/535951323.db2.gz UBYHOYVIJNRDGP-ZDUSSCGKSA-N 0 0 246.314 1.337 10 30 BDEERN COC1(C(=O)N[C@@H]2CCC[C@@H]2C#N)CCCC1 ZINC000336094413 536537287 /nfs/dbraw/zinc/53/72/87/536537287.db2.gz ZIWHNEHKSWABRI-GHMZBOCLSA-N 0 0 236.315 1.754 10 30 BDEERN COC(=O)c1ccc(CN[C@H]2CCC[C@H]2C#N)o1 ZINC000061892493 536705481 /nfs/dbraw/zinc/70/54/81/536705481.db2.gz CULNSALZGAWCPI-ONGXEEELSA-N 0 0 248.282 1.848 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@@H](C(C)C)C2 ZINC000227521535 566466759 /nfs/dbraw/zinc/46/67/59/566466759.db2.gz VHFHYUCZWWOMHV-JFGNBEQYSA-N 0 0 228.288 1.522 10 30 BDEERN C[C@@H](S)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000757163342 582544885 /nfs/dbraw/zinc/54/48/85/582544885.db2.gz ODELRUQVMNXWHL-RKDXNWHRSA-N 0 0 247.360 1.941 10 30 BDEERN CC(C)(C)[NH+]1CCC(C#N)(C(=O)[O-])CC1 ZINC000259286383 582819279 /nfs/dbraw/zinc/81/92/79/582819279.db2.gz KRWQQZYWGVRNCN-UHFFFAOYSA-N 0 0 210.277 1.475 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2ccc(C#N)cn2)C1 ZINC000111690993 582861295 /nfs/dbraw/zinc/86/12/95/582861295.db2.gz QYMOUQFUYYIAGN-GFCCVEGCSA-N 0 0 229.283 1.759 10 30 BDEERN CCOC(=O)c1snnc1CS ZINC000260259664 582878492 /nfs/dbraw/zinc/87/84/92/582878492.db2.gz UDKGVVXWHAIBKE-UHFFFAOYSA-N 0 0 204.276 1.145 10 30 BDEERN O=C1Nc2c(c(F)ccc2F)[C@@H]1S ZINC000757162242 586431897 /nfs/dbraw/zinc/43/18/97/586431897.db2.gz DJKATNZJHLVMFZ-ZETCQYMHSA-N 0 0 201.197 1.888 10 30 BDEERN O=C1Nc2cc(F)cc(F)c2[C@@H]1S ZINC000757160806 586432307 /nfs/dbraw/zinc/43/23/07/586432307.db2.gz QJPASAMSZFZQRC-ZETCQYMHSA-N 0 0 201.197 1.888 10 30 BDEERN SCc1ccc(N2CCOCC2)cc1 ZINC000101441181 587755828 /nfs/dbraw/zinc/75/58/28/587755828.db2.gz FKGVWBKMWASPJE-UHFFFAOYSA-N 0 0 209.314 1.953 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1cncc(F)c1 ZINC000104332818 587955823 /nfs/dbraw/zinc/95/58/23/587955823.db2.gz ZHKHEYUMDPKUKP-UFUPEUMYSA-N 0 0 219.219 1.262 10 30 BDEERN C[C@H](S)c1cccc(-n2cnnn2)c1 ZINC000020476519 590115892 /nfs/dbraw/zinc/11/58/92/590115892.db2.gz UKMFGOUJXIPYCU-ZETCQYMHSA-N 0 0 206.274 1.653 10 30 BDEERN C#CCN(C)c1[nH+]c(C)cc(C)c1C(=O)[O-] ZINC000130203963 591447312 /nfs/dbraw/zinc/44/73/12/591447312.db2.gz SBDANFYUIVVZFG-UHFFFAOYSA-N 0 0 218.256 1.466 10 30 BDEERN CCC[C@H](C#N)NC(=O)[C@H]1CCO[C@H]1CC ZINC000300607924 592516214 /nfs/dbraw/zinc/51/62/14/592516214.db2.gz DQTCWZUODLGHMV-VWYCJHECSA-N 0 0 224.304 1.610 10 30 BDEERN C#CC[C@H](C)Nc1ncncc1C(=O)OC ZINC000300810648 592520921 /nfs/dbraw/zinc/52/09/21/592520921.db2.gz CAKBYPYCZSCSFH-QMMMGPOBSA-N 0 0 219.244 1.087 10 30 BDEERN Cc1cc(C#N)cc(N[C@H](C)[C@H](C)O)n1 ZINC000336767351 635286025 /nfs/dbraw/zinc/28/60/25/635286025.db2.gz SYRDAOQOEFNKBD-BDAKNGLRSA-N 0 0 205.261 1.443 10 30 BDEERN Cc1nc(C#N)cc(N[C@H]2CCO[C@H]2C)n1 ZINC000308435821 631331336 /nfs/dbraw/zinc/33/13/36/631331336.db2.gz WFWROYAENGJZLF-XVKPBYJWSA-N 0 0 218.260 1.246 10 30 BDEERN C#C[C@H](C)NCc1csc(COC)n1 ZINC000308727646 631558780 /nfs/dbraw/zinc/55/87/80/631558780.db2.gz HKXUPEXDNRJWSY-QMMMGPOBSA-N 0 0 210.302 1.401 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)n1ncc(C#N)c1N ZINC000309282819 631993489 /nfs/dbraw/zinc/99/34/89/631993489.db2.gz NRPBIGVBWUDXBT-IONNQARKSA-N 0 0 218.260 1.413 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ncc(C#N)cc1Cl ZINC000309050734 632630486 /nfs/dbraw/zinc/63/04/86/632630486.db2.gz QYBSEEVNKKAFBM-BQBZGAKWSA-N 0 0 225.679 1.788 10 30 BDEERN N#Cc1ccc(C(=O)NCC[C@@H]2CCCO2)o1 ZINC000310440558 632742684 /nfs/dbraw/zinc/74/26/84/632742684.db2.gz SIQJHPZXGYSJOM-VIFPVBQESA-N 0 0 234.255 1.450 10 30 BDEERN N#C[C@@H]1CCCN(C(=O)N2CCCCC2)C1 ZINC000091969252 632749146 /nfs/dbraw/zinc/74/91/46/632749146.db2.gz HMYWNBZQEWTHQI-NSHDSACASA-N 0 0 221.304 1.828 10 30 BDEERN CC/N=C1/S/C(=C\C(=O)OC)C(=O)N1CC ZINC000096769178 633013081 /nfs/dbraw/zinc/01/30/81/633013081.db2.gz VERPJSITITWXSK-JFEAUALZSA-N 0 0 242.300 1.015 10 30 BDEERN CCCCCCCC(=O)N1CCO[C@@H](CO)C1 ZINC000168341457 633141785 /nfs/dbraw/zinc/14/17/85/633141785.db2.gz RJILKHYGGJYGGP-GFCCVEGCSA-N 0 0 243.347 1.567 10 30 BDEERN CC(C)(CCOS(C)(=O)=O)C(F)(F)F ZINC000950757573 636081815 /nfs/dbraw/zinc/08/18/15/636081815.db2.gz WKHCFHWXXXWLKV-UHFFFAOYSA-N 0 0 234.239 1.941 10 30 BDEERN C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000328928996 633855311 /nfs/dbraw/zinc/85/53/11/633855311.db2.gz GXTDFOVHJKHJAS-QEYWKRMJSA-N 0 0 240.303 1.875 10 30 BDEERN COC(=O)[C@H](C)c1cc(F)cc(C#N)c1 ZINC000085634018 633866821 /nfs/dbraw/zinc/86/68/21/633866821.db2.gz VGIQSQCIZBHXCO-SSDOTTSWSA-N 0 0 207.204 1.974 10 30 BDEERN CCOC(CN[C@H]1CCC[C@H]1C#N)OCC ZINC000309942743 633967001 /nfs/dbraw/zinc/96/70/01/633967001.db2.gz CDCLPGPACPEQBV-QWRGUYRKSA-N 0 0 226.320 1.667 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)N1CCC(C#N)CC1 ZINC000234078390 635546969 /nfs/dbraw/zinc/54/69/69/635546969.db2.gz YIXBHOPGUWGJLK-NWDGAFQWSA-N 0 0 236.315 1.564 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000320375140 636236539 /nfs/dbraw/zinc/23/65/39/636236539.db2.gz JWHCTLUSQGNMOZ-NSHDSACASA-N 0 0 239.290 1.948 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000343810838 636777201 /nfs/dbraw/zinc/77/72/01/636777201.db2.gz SZMXTSMRYSOMPI-YUMQZZPRSA-N 0 0 235.243 1.648 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)OC1CCC1 ZINC000322190685 636809613 /nfs/dbraw/zinc/80/96/13/636809613.db2.gz CKTVNHGASNIKKK-PSASIEDQSA-N 0 0 208.261 1.957 10 30 BDEERN C[C@H](O)[C@H](C)NC(=O)C1(C#N)CCCCC1 ZINC000346457784 637143708 /nfs/dbraw/zinc/14/37/08/637143708.db2.gz GOBBYCIVFQJUBJ-UWVGGRQHSA-N 0 0 224.304 1.346 10 30 BDEERN C[C@@H](O)[C@H](C)NC(=O)c1cccc(C#N)c1 ZINC000346480460 637157465 /nfs/dbraw/zinc/15/74/65/637157465.db2.gz UHWLLZUJDLPBJH-DTWKUNHWSA-N 0 0 218.256 1.057 10 30 BDEERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(C#N)cc1 ZINC000346492558 637158168 /nfs/dbraw/zinc/15/81/68/637158168.db2.gz XLUYFERBHDSFFQ-RKDXNWHRSA-N 0 0 218.256 1.057 10 30 BDEERN C[C@H](O)[C@H](C)NC(=O)Nc1cccc(C#N)c1 ZINC000348064682 638378909 /nfs/dbraw/zinc/37/89/09/638378909.db2.gz PNYDFGQBTQOEJG-IUCAKERBSA-N 0 0 233.271 1.449 10 30 BDEERN C[C@@H](O)[C@H](C)NC(=O)Nc1cccc(C#N)c1 ZINC000348064681 638379316 /nfs/dbraw/zinc/37/93/16/638379316.db2.gz PNYDFGQBTQOEJG-DTWKUNHWSA-N 0 0 233.271 1.449 10 30 BDEERN C#CC[C@H](CC)Nc1cc[nH+]cc1C(=O)[O-] ZINC000228975839 640908566 /nfs/dbraw/zinc/90/85/66/640908566.db2.gz XVDFVFRXHKJZLV-VIFPVBQESA-N 0 0 218.256 1.994 10 30 BDEERN C#CCCCNC(=O)NC[C@H]1CCCC[C@H]1O ZINC000173325079 641166287 /nfs/dbraw/zinc/16/62/87/641166287.db2.gz VGVZBVIZNVBCDA-VXGBXAGGSA-N 0 0 238.331 1.250 10 30 BDEERN C[C@H](C/N=C\c1ccccc1O)N1CCOCC1 ZINC000255229566 641173008 /nfs/dbraw/zinc/17/30/08/641173008.db2.gz DAFMXNGFPGBUAZ-QJMZJAKPSA-N 0 0 248.326 1.532 10 30 BDEERN C#CCCCNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000174123051 641245460 /nfs/dbraw/zinc/24/54/60/641245460.db2.gz LCUZZEMFEQVGIX-WDEREUQCSA-N 0 0 224.304 1.267 10 30 BDEERN C#CC(C)(C)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000088109924 641315106 /nfs/dbraw/zinc/31/51/06/641315106.db2.gz CKTRXLICFISVLH-UHFFFAOYSA-N 0 0 218.256 1.912 10 30 BDEERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC1(CC#N)CC1 ZINC000174738093 641551303 /nfs/dbraw/zinc/55/13/03/641551303.db2.gz OHKVMBCLRXPENN-RKDXNWHRSA-N 0 0 237.255 1.033 10 30 BDEERN CCC1=C(C(=O)N[C@H](C)C#N)CCCO1 ZINC000190401831 641863835 /nfs/dbraw/zinc/86/38/35/641863835.db2.gz OGZHRKISBHBVMO-MRVPVSSYSA-N 0 0 208.261 1.489 10 30 BDEERN C[C@@H](OC(=O)CSCC#N)[C@H]1CCOC1 ZINC000175282185 642670792 /nfs/dbraw/zinc/67/07/92/642670792.db2.gz DPMYOYRGNRIZTP-BDAKNGLRSA-N 0 0 229.301 1.211 10 30 BDEERN CN(C)/C=C(\C(=O)c1ccccc1)n1cncn1 ZINC000071766111 643175063 /nfs/dbraw/zinc/17/50/63/643175063.db2.gz GBVHLGAGVQFALP-XYOKQWHBSA-N 0 0 242.282 1.521 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)Nc1ccc(C#N)cn1 ZINC000234104887 643484755 /nfs/dbraw/zinc/48/47/55/643484755.db2.gz WKIRSRHNDRMUKP-WDEREUQCSA-N 0 0 245.282 1.707 10 30 BDEERN Cc1cccnc1C(F)(F)C(=O)N[C@H](C)C#N ZINC000192785391 644183894 /nfs/dbraw/zinc/18/38/94/644183894.db2.gz IJQWSEXEEXECOO-MRVPVSSYSA-N 0 0 239.225 1.510 10 30 BDEERN C#C[C@H](OC(=O)[C@@H]1C[C@H]1C1CC1)C1CC1 ZINC000245598649 644533123 /nfs/dbraw/zinc/53/31/23/644533123.db2.gz LYSAHPXNWQIFIA-TUAOUCFPSA-N 0 0 204.269 1.988 10 30 BDEERN N#C[C@H](C(=O)[C@@H]1C[C@H]1C1CC1)C(=O)N1CCCC1 ZINC000246058056 644561114 /nfs/dbraw/zinc/56/11/14/644561114.db2.gz ATKWIEWLDFHJNB-QJPTWQEYSA-N 0 0 246.310 1.364 10 30 BDEERN COC(=O)[C@H]1CN(c2ncccc2C#N)C[C@H]1C ZINC000095016239 644737290 /nfs/dbraw/zinc/73/72/90/644737290.db2.gz MBTKCOKBJOUNBA-KOLCDFICSA-N 0 0 245.282 1.199 10 30 BDEERN CCn1ccc(/C=C\C(=O)c2cnn(C)c2)n1 ZINC000096569012 644822011 /nfs/dbraw/zinc/82/20/11/644822011.db2.gz IGOXUYQJDMVGLR-PLNGDYQASA-N 0 0 230.271 1.533 10 30 BDEERN CCCCCCCNC(=O)[C@@H]1COCCN1 ZINC000705910780 712138966 /nfs/dbraw/zinc/13/89/66/712138966.db2.gz IDOJTVXLDHYLLR-NSHDSACASA-N 0 0 228.336 1.061 10 30 BDEERN CC[C@H](C#N)C(=O)NC1CC(SC)C1 ZINC000707292636 712169025 /nfs/dbraw/zinc/16/90/25/712169025.db2.gz LKPATBGDKDLDTE-AFPNSQJFSA-N 0 0 212.318 1.546 10 30 BDEERN C=CCCS(=O)(=O)N1CCC[C@H](C(C)=O)C1 ZINC000711010006 712274584 /nfs/dbraw/zinc/27/45/84/712274584.db2.gz FBCURODAHMZZIB-NSHDSACASA-N 0 0 245.344 1.193 10 30 BDEERN C[C@H](C#N)NC(=O)CC(F)(F)C(F)(F)F ZINC000713288712 712458113 /nfs/dbraw/zinc/45/81/13/712458113.db2.gz LZFIZGVFPPNUFH-SCSAIBSYSA-N 0 0 230.136 1.602 10 30 BDEERN CC[C@@](C)(C#N)C(=O)NC1CC(COC)C1 ZINC000713948016 712474762 /nfs/dbraw/zinc/47/47/62/712474762.db2.gz ZQLBCCMBMLTFKH-CBINBANVSA-N 0 0 224.304 1.467 10 30 BDEERN C[C@H](C#N)NC(=O)C1CC2(CSC2)C1 ZINC000718339125 712756111 /nfs/dbraw/zinc/75/61/11/712756111.db2.gz AKKANUYQFWJTCE-SSDOTTSWSA-N 0 0 210.302 1.158 10 30 BDEERN N#CCCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700656087 712001744 /nfs/dbraw/zinc/00/17/44/712001744.db2.gz BCAAWCGHAFIMRT-GFCCVEGCSA-N 0 0 230.267 1.158 10 30 BDEERN C#C[C@H](C)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700699059 712003733 /nfs/dbraw/zinc/00/37/33/712003733.db2.gz OEPLWCIMFNCEIG-GXFFZTMASA-N 0 0 229.279 1.266 10 30 BDEERN CSC1CC(NC(=O)c2ccc(C#N)o2)C1 ZINC000707293376 712169287 /nfs/dbraw/zinc/16/92/87/712169287.db2.gz QKMYVOKQLRXBRZ-UHFFFAOYSA-N 0 0 236.296 1.775 10 30 BDEERN C#CCCCS(=O)(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000710142511 712245798 /nfs/dbraw/zinc/24/57/98/712245798.db2.gz FGGGKKLTGYJAHB-QWRGUYRKSA-N 0 0 227.329 1.214 10 30 BDEERN CC[C@H]1OCC[C@@H]1C(=O)NC1(C#N)CCC1 ZINC000711353899 712295609 /nfs/dbraw/zinc/29/56/09/712295609.db2.gz SYVVUSRIHHPQEP-VHSXEESVSA-N 0 0 222.288 1.364 10 30 BDEERN N#Cc1c(F)cccc1NC1CC(C(N)=O)C1 ZINC000716769333 712572787 /nfs/dbraw/zinc/57/27/87/712572787.db2.gz JITGSDYQLOJICY-UHFFFAOYSA-N 0 0 233.246 1.373 10 30 BDEERN C[C@@H](Nc1cnccc1C#N)c1cn(C)nn1 ZINC000720589643 712855098 /nfs/dbraw/zinc/85/50/98/712855098.db2.gz BQPLLFPVKXKMCP-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN C[C@H](NCc1cc(C#N)cs1)c1cn(C)nn1 ZINC000720589965 712855339 /nfs/dbraw/zinc/85/53/39/712855339.db2.gz FSOWZMTYZBZKAU-QMMMGPOBSA-N 0 0 247.327 1.599 10 30 BDEERN C[C@@H](Nc1cccnc1C#N)c1cn(C)nn1 ZINC000720592155 712855909 /nfs/dbraw/zinc/85/59/09/712855909.db2.gz SXSZZIPHDTXTKZ-MRVPVSSYSA-N 0 0 228.259 1.255 10 30 BDEERN C#CC[N@@H+](CCCCC(=O)[O-])CC1CC1 ZINC000382532339 971819853 /nfs/dbraw/zinc/81/98/53/971819853.db2.gz IYZFKSMAWPXHKO-UHFFFAOYSA-N 0 0 209.289 1.587 10 30 BDEERN C#CC[N@@H+](C)Cc1ccc(C(=O)[O-])c(F)c1 ZINC000383853232 971899263 /nfs/dbraw/zinc/89/92/63/971899263.db2.gz QQIYHGBLQPIHCV-UHFFFAOYSA-N 0 0 221.231 1.589 10 30 BDEERN C=C[C@@H](C(=O)[O-])N1CCC([NH+](CC)CC)CC1 ZINC000384476655 971928128 /nfs/dbraw/zinc/92/81/28/971928128.db2.gz OQEKYWYMSHFZTN-LBPRGKRZSA-N 0 0 240.347 1.432 10 30 BDEERN CC(C)[N@H+](CCOCCC#N)CCC(=O)[O-] ZINC000385285613 971993393 /nfs/dbraw/zinc/99/33/93/971993393.db2.gz HHKXLCXWCUWDOT-UHFFFAOYSA-N 0 0 228.292 1.102 10 30 BDEERN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](CC2(C#N)CC2)C1 ZINC000691567288 954686120 /nfs/dbraw/zinc/68/61/20/954686120.db2.gz SZZUXTCKXPFIQF-VHSXEESVSA-N 0 0 222.288 1.333 10 30 BDEERN C[C@@H]1CC[N@H+](CCCC#N)C[C@H]1C(=O)[O-] ZINC000693470132 954756865 /nfs/dbraw/zinc/75/68/65/954756865.db2.gz MUPLJJCASSODQG-NXEZZACHSA-N 0 0 210.277 1.333 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000389370808 972221901 /nfs/dbraw/zinc/22/19/01/972221901.db2.gz LCZPQTRYZXDQCM-RQJHMYQMSA-N 0 0 223.194 1.510 10 30 BDEERN C[C@H](C(=O)[O-])N(CC#Cc1ccccc1)C1CC1 ZINC000382971391 968103835 /nfs/dbraw/zinc/10/38/35/968103835.db2.gz RJQKFJOLDGEOOQ-GFCCVEGCSA-N 0 0 243.306 1.976 10 30 BDEERN C[C@@H]1CCC[N@H+](CC2(C#N)CC2)[C@H]1C(=O)[O-] ZINC000691554616 968908812 /nfs/dbraw/zinc/90/88/12/968908812.db2.gz SIJUMOWOIAHHAN-NXEZZACHSA-N 0 0 222.288 1.475 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CCC[C@H](CC(=O)[O-])C1 ZINC000695712954 968959188 /nfs/dbraw/zinc/95/91/88/968959188.db2.gz YNGSGYFULGAVPB-GHMZBOCLSA-N 0 0 224.304 1.865 10 30 BDEERN C=CCOCC[NH2+][C@](C)(CCC)C(=O)[O-] ZINC000395244129 972782616 /nfs/dbraw/zinc/78/26/16/972782616.db2.gz RHQDUDRFIORBFP-LLVKDONJSA-N 0 0 215.293 1.422 10 30 BDEERN C#C[C@@H]([NH2+]CCC(C)(C)C(=O)[O-])C(C)C ZINC000395654551 972818695 /nfs/dbraw/zinc/81/86/95/972818695.db2.gz SJIPDAASYGZMAB-SNVBAGLBSA-N 0 0 211.305 1.735 10 30 BDEERN CC[C@@H](C(=O)[O-])[NH+]1CCC(CC#N)CC1 ZINC000397172398 972975131 /nfs/dbraw/zinc/97/51/31/972975131.db2.gz DVXANPSYEFQTCF-JTQLQIEISA-N 0 0 210.277 1.475 10 30 BDEERN C=C[C@@H]([NH2+]CCSC(C)(C)C)C(=O)[O-] ZINC000397960998 973043468 /nfs/dbraw/zinc/04/34/68/973043468.db2.gz FBUVSVXVDCKPHI-MRVPVSSYSA-N 0 0 217.334 1.747 10 30 BDEERN C#CCOCC[N@@H+](C)[C@@H](CCCC)C(=O)[O-] ZINC000688058834 976163274 /nfs/dbraw/zinc/16/32/74/976163274.db2.gz CKJNHWIPPSUNQI-NSHDSACASA-N 0 0 227.304 1.211 10 30 BDEERN C#CC1CC[NH+](CCCCC(=O)[O-])CC1 ZINC000692352370 976429372 /nfs/dbraw/zinc/42/93/72/976429372.db2.gz QQOHCGVCTSRONX-UHFFFAOYSA-N 0 0 209.289 1.587 10 30 BDEERN C=C(C)CC[N@H+]1CCCC[C@@]1(COC)C(=O)[O-] ZINC000692393447 976444721 /nfs/dbraw/zinc/44/47/21/976444721.db2.gz KEKWTLQVEFDUFF-CYBMUJFWSA-N 0 0 241.331 1.908 10 30 BDEERN C=C[C@@H]([NH2+]CC1SCCS1)C(=O)[O-] ZINC000693388898 976614263 /nfs/dbraw/zinc/61/42/63/976614263.db2.gz LJVFVDFSTISBKO-ZCFIWIBFSA-N 0 0 219.331 1.021 10 30 BDEERN CC(C)(CC[N@@H+]1CC[C@](C)(C#N)C1)C(=O)[O-] ZINC000694571142 976701123 /nfs/dbraw/zinc/70/11/23/976701123.db2.gz JYXMJDXAGUTGGN-GFCCVEGCSA-N 0 0 224.304 1.723 10 30 BDEERN CC(C)C[C@H](C(=O)[O-])[N@H+](C)C[C@@H](C)C#N ZINC000695115949 976781076 /nfs/dbraw/zinc/78/10/76/976781076.db2.gz BZTZTPXHVGMRMT-VHSXEESVSA-N 0 0 212.293 1.577 10 30 BDEERN C[C@@H](CCC#N)[NH+]1CCC2(C[C@@H]2C(=O)[O-])CC1 ZINC000695715601 976803323 /nfs/dbraw/zinc/80/33/23/976803323.db2.gz FTMIPHIMNDQVIY-WDEREUQCSA-N 0 0 236.315 1.865 10 30 BDEERN C=C[C@H]([NH2+][C@@H]1[C@H](C)O[C@H](C)[C@H]1C)C(=O)[O-] ZINC000701020773 976994478 /nfs/dbraw/zinc/99/44/78/976994478.db2.gz YEHHRMWEKOJPAK-ZJDVBMNYSA-N 0 0 213.277 1.027 10 30 BDEERN C=C[C@@H]([NH2+]CCc1ccc(C)cn1)C(=O)[O-] ZINC000709723867 977468743 /nfs/dbraw/zinc/46/87/43/977468743.db2.gz QNDAQODTOQGFSY-LLVKDONJSA-N 0 0 220.272 1.161 10 30 BDEERN C#CC[C@H](COC)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000716853388 977858983 /nfs/dbraw/zinc/85/89/83/977858983.db2.gz AACZKCBDZIYWDW-HTAVTVPLSA-N 0 0 239.315 1.258 10 30 BDEERN C=C[C@H](CO)[NH2+][C@@H](C)c1ccc(C(=O)[O-])o1 ZINC000717427275 977899288 /nfs/dbraw/zinc/89/92/88/977899288.db2.gz QZDFEDHPQYBNHV-JGVFFNPUSA-N 0 0 225.244 1.175 10 30 BDEERN CC(C)[N@H+](CCC(=O)[O-])Cc1cncc(C#N)c1 ZINC000721591900 978121385 /nfs/dbraw/zinc/12/13/85/978121385.db2.gz DGCUBHHWDAYBCS-UHFFFAOYSA-N 0 0 247.298 1.638 10 30 BDEERN CCn1ccc(C#CC(=O)OC(C)(C)C)n1 ZINC000685954030 538898991 /nfs/dbraw/zinc/89/89/91/538898991.db2.gz RKOJSMCDLPBOTL-UHFFFAOYSA-N 0 0 220.272 1.596 10 30 BDEERN C#CCN(C)CC(F)(F)CNC(C)C ZINC000685957435 538904487 /nfs/dbraw/zinc/90/44/87/538904487.db2.gz RLPVQYLGVQQVDM-UHFFFAOYSA-N 0 0 204.264 1.185 10 30 BDEERN C/C=C/C(=O)C1CN(C(=O)OC(C)(C)C)C1 ZINC000685959365 538906961 /nfs/dbraw/zinc/90/69/61/538906961.db2.gz SMOUBAKBNUVKEN-AATRIKPKSA-N 0 0 225.288 1.999 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1csnn1 ZINC000685953067 538896745 /nfs/dbraw/zinc/89/67/45/538896745.db2.gz JGCDXKRGDHFQCO-UHFFFAOYSA-N 0 0 210.258 1.231 10 30 BDEERN Cc1cc(CN[C@@H]2CCC[C@H]2C#N)no1 ZINC000054827868 178032871 /nfs/dbraw/zinc/03/28/71/178032871.db2.gz UWOMQBZIKQBNFK-GXSJLCMTSA-N 0 0 205.261 1.765 10 30 BDEERN CSc1ccccc1NC/C(N)=N/O ZINC000232275329 398164304 /nfs/dbraw/zinc/16/43/04/398164304.db2.gz SGZSPWFAZYAHMR-UHFFFAOYSA-N 0 0 211.290 1.567 10 30 BDEERN Cc1cnn(CCNc2ccc(C#N)c(C)n2)c1 ZINC000291787504 398190320 /nfs/dbraw/zinc/19/03/20/398190320.db2.gz CZHNFPRQIRTKMD-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN Cc1cc(N(C)[C@@H](C)C/C(N)=N/O)nc(C)n1 ZINC000063090115 178100085 /nfs/dbraw/zinc/10/00/85/178100085.db2.gz NKMVNYCOCRCARC-QMMMGPOBSA-N 0 0 237.307 1.055 10 30 BDEERN COCOC1=CC=C[C@](C=O)(OCOC)C1 ZINC000616219413 398198215 /nfs/dbraw/zinc/19/82/15/398198215.db2.gz SZVGYRWGBRBRPX-NSHDSACASA-N 0 0 228.244 1.009 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)Cc1cccc(F)c1 ZINC000162707796 538924522 /nfs/dbraw/zinc/92/45/22/538924522.db2.gz SWRRPOZQHHZNNO-CMPLNLGQSA-N 0 0 224.231 1.699 10 30 BDEERN Cc1cc(NC[C@H]2CN(C)CCO2)cc(C#N)n1 ZINC000308270858 178170626 /nfs/dbraw/zinc/17/06/26/178170626.db2.gz YFQKSGACEAVMHD-ZDUSSCGKSA-N 0 0 246.314 1.004 10 30 BDEERN N#C[C@H]1CCN(c2ccc(C=O)s2)C1 ZINC000606279391 538930246 /nfs/dbraw/zinc/93/02/46/538930246.db2.gz NJWPWIHXESRHIF-MRVPVSSYSA-N 0 0 206.270 1.910 10 30 BDEERN Cc1cc(N[C@@H]2CCO[C@H]2C)cc(C#N)n1 ZINC000309934897 178182018 /nfs/dbraw/zinc/18/20/18/178182018.db2.gz ZMQHVIULAKSRNH-JOYOIKCWSA-N 0 0 217.272 1.851 10 30 BDEERN Cc1ccc(-c2no[n+]([O-])c2C#N)cc1 ZINC000013831336 178342620 /nfs/dbraw/zinc/34/26/20/178342620.db2.gz WBPLAWYOUZCJBZ-UHFFFAOYSA-N 0 0 201.185 1.155 10 30 BDEERN C[C@H](S)C(=O)N1CCS[C@@H](C)C1 ZINC000235549775 343997803 /nfs/dbraw/zinc/99/78/03/343997803.db2.gz UKMKERIOCUOHIO-BQBZGAKWSA-N 0 0 205.348 1.269 10 30 BDEERN Cc1ccc(C#N)c(NCCC(N)=O)c1 ZINC000051579049 178364979 /nfs/dbraw/zinc/36/49/79/178364979.db2.gz OJFHEQHQYVZENW-UHFFFAOYSA-N 0 0 203.245 1.154 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(Sc2nc[nH]n2)c1 ZINC000051581543 178352134 /nfs/dbraw/zinc/35/21/34/178352134.db2.gz VDSMJABIAXXVJR-UHFFFAOYSA-N 0 0 249.299 1.359 10 30 BDEERN C[C@H](S)C(=O)N1CCC[C@H](C)[C@@H]1C ZINC000235548885 343997104 /nfs/dbraw/zinc/99/71/04/343997104.db2.gz PSOMDOOKSCMOQB-CIUDSAMLSA-N 0 0 201.335 1.952 10 30 BDEERN Cc1ccc(C(=O)N(C)C[C@@H](C)C#N)cc1N ZINC000037823311 178378327 /nfs/dbraw/zinc/37/83/27/178378327.db2.gz XITPSFIDZHTLLY-VIFPVBQESA-N 0 0 231.299 1.809 10 30 BDEERN CC(=O)N1CC[C@@H](c2ccc(C#N)cc2)C1 ZINC000616612614 349586858 /nfs/dbraw/zinc/58/68/58/349586858.db2.gz WJHWFWBZULZMAQ-CYBMUJFWSA-N 0 0 214.268 1.894 10 30 BDEERN CCC(CC)NC(=O)CN1CCC(=NO)CC1 ZINC000049285987 168377705 /nfs/dbraw/zinc/37/77/05/168377705.db2.gz FAOAFZMIXPZAJQ-UHFFFAOYSA-N 0 0 241.335 1.217 10 30 BDEERN C#CC(=O)CN(CC1CC1)C(=O)OC(C)(C)C ZINC000405523594 538959883 /nfs/dbraw/zinc/95/98/83/538959883.db2.gz ABZCRKGOZILTRO-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN C[C@@H](C#N)NC(=O)OCc1ccccc1 ZINC000002243521 342717414 /nfs/dbraw/zinc/71/74/14/342717414.db2.gz RKPTZVZVBGXQSI-VIFPVBQESA-N 0 0 204.229 1.825 10 30 BDEERN N#Cc1cnccc1N[C@H]1CCC[C@H](O)C1 ZINC000309601486 342732108 /nfs/dbraw/zinc/73/21/08/342732108.db2.gz WRYZSXWNPVOEKH-QWRGUYRKSA-N 0 0 217.272 1.669 10 30 BDEERN C#CC(=O)Nc1cccc(Br)n1 ZINC000035678715 342754786 /nfs/dbraw/zinc/75/47/86/342754786.db2.gz NYXICQIROXEKBJ-UHFFFAOYSA-N 0 0 225.045 1.416 10 30 BDEERN CCO[C@@H](/C(N)=N/O)c1ccc(C)cc1 ZINC000005650862 342767663 /nfs/dbraw/zinc/76/76/63/342767663.db2.gz XGBFTTXQYMVCNM-SNVBAGLBSA-N 0 0 208.261 1.819 10 30 BDEERN C[C@H]1CCCN(S(=O)(=O)CCC#N)CC1 ZINC000336273991 342796864 /nfs/dbraw/zinc/79/68/64/342796864.db2.gz AMNZSXDYFPJZAJ-JTQLQIEISA-N 0 0 230.333 1.352 10 30 BDEERN C#CC(=O)Nc1ccncc1Br ZINC000126982663 342808588 /nfs/dbraw/zinc/80/85/88/342808588.db2.gz LJLIDBRONCJRNT-UHFFFAOYSA-N 0 0 225.045 1.416 10 30 BDEERN CCNC(=NN)c1ccc(Br)s1 ZINC000042035484 361927220 /nfs/dbraw/zinc/92/72/20/361927220.db2.gz JBHHFFNYHDGOLV-UHFFFAOYSA-N 0 0 248.149 1.740 10 30 BDEERN CCC(CC)[C@@H](C)NC(=O)[C@H](CC)/C(N)=N/O ZINC000104448365 168399180 /nfs/dbraw/zinc/39/91/80/168399180.db2.gz UQGVEYBCUXGIDP-PSASIEDQSA-N 0 0 243.351 1.700 10 30 BDEERN N#CCN1C(=O)C(=O)c2cccc(Cl)c21 ZINC000042111459 361949572 /nfs/dbraw/zinc/94/95/72/361949572.db2.gz SCILSIIYYYVSRT-UHFFFAOYSA-N 0 0 220.615 1.393 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]12CCO[C@@H]2C ZINC000211703950 539026690 /nfs/dbraw/zinc/02/66/90/539026690.db2.gz ZAPQVQWDZZYVQN-ADEWGFFLSA-N 0 0 228.288 1.666 10 30 BDEERN C#CCCC(=O)Oc1ccc(CO)cc1 ZINC000218014103 342868697 /nfs/dbraw/zinc/86/86/97/342868697.db2.gz XLRMYVZRSDQMFF-UHFFFAOYSA-N 0 0 204.225 1.498 10 30 BDEERN CC(C)C[C@@]1(C#N)CCS(=O)(=O)C1 ZINC000134608515 342873379 /nfs/dbraw/zinc/87/33/79/342873379.db2.gz NIASOGFSNFVNHO-SECBINFHSA-N 0 0 201.291 1.361 10 30 BDEERN C[C@H]1CNC[C@](C#N)(NCc2ccccc2)C1 ZINC000401683533 342902612 /nfs/dbraw/zinc/90/26/12/342902612.db2.gz URPVFVIVZRGGPP-OCCSQVGLSA-N 0 0 229.327 1.668 10 30 BDEERN Cc1ccnc(N2CC(n3cccn3)C2)c1C#N ZINC000363672826 398343541 /nfs/dbraw/zinc/34/35/41/398343541.db2.gz MHVPQTZXKFJEPZ-UHFFFAOYSA-N 0 0 239.282 1.520 10 30 BDEERN BrC1=CCCN(C[C@H]2CO2)C1 ZINC000404398203 343030626 /nfs/dbraw/zinc/03/06/26/343030626.db2.gz XYFOHXCDAKVNEU-QMMMGPOBSA-N 0 0 218.094 1.370 10 30 BDEERN CCC(C#N)C(=O)[C@H]1CCCCS1(=O)=O ZINC000167741410 346918026 /nfs/dbraw/zinc/91/80/26/346918026.db2.gz PLZJEWRSBNHRQD-RKDXNWHRSA-N 0 0 229.301 1.073 10 30 BDEERN CCC(C#N)C(=O)[C@@H]1CCCCS1(=O)=O ZINC000167741088 346918269 /nfs/dbraw/zinc/91/82/69/346918269.db2.gz PLZJEWRSBNHRQD-IUCAKERBSA-N 0 0 229.301 1.073 10 30 BDEERN CS(=O)(=O)OCC1CC2(CCC2)C1 ZINC000584880141 343080437 /nfs/dbraw/zinc/08/04/37/343080437.db2.gz RCHYGUROGDCUDI-UHFFFAOYSA-N 0 0 204.291 1.543 10 30 BDEERN C[C@H](C#N)S(=O)(=O)c1cccs1 ZINC000043522830 343125775 /nfs/dbraw/zinc/12/57/75/343125775.db2.gz XGJWVGAXAHDUKA-ZCFIWIBFSA-N 0 0 201.272 1.434 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@H]2C#N)ncn1 ZINC000309031403 136274529 /nfs/dbraw/zinc/27/45/29/136274529.db2.gz FAFAZOQTFMFDRV-UWVGGRQHSA-N 0 0 202.261 1.889 10 30 BDEERN COC(=O)CCCC=CCC1=C[C@@H](O)CC1=O ZINC000039304222 343388533 /nfs/dbraw/zinc/38/85/33/343388533.db2.gz TUMDQIVLAQDJBH-JRBALWBOSA-N 0 0 238.283 1.536 10 30 BDEERN C=CCCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000102325087 136331823 /nfs/dbraw/zinc/33/18/23/136331823.db2.gz HSMRQRPPGYNVNH-SNVBAGLBSA-N 0 0 224.304 1.032 10 30 BDEERN C=C[C@H](C(=O)OC)N1CCC[C@H]1c1cnn(C)c1 ZINC000310773014 343572964 /nfs/dbraw/zinc/57/29/64/343572964.db2.gz AATKJFUDCASUGY-NEPJUHHUSA-N 0 0 249.314 1.285 10 30 BDEERN Cn1nccc1CN[C@@H]1CCCC[C@H]1C#N ZINC000070904806 343564529 /nfs/dbraw/zinc/56/45/29/343564529.db2.gz GJZAHIHRTOAHCJ-CMPLNLGQSA-N 0 0 218.304 1.592 10 30 BDEERN COC(=O)Cc1c(C)cc(C)cc1C#N ZINC000168107485 343612744 /nfs/dbraw/zinc/61/27/44/343612744.db2.gz QIBOLLHEHYLKED-UHFFFAOYSA-N 0 0 203.241 1.891 10 30 BDEERN N#Cc1cnc(N[C@@H]2COc3ccccc32)cn1 ZINC000071178202 343625274 /nfs/dbraw/zinc/62/52/74/343625274.db2.gz FBXZKINUZMCUJA-LLVKDONJSA-N 0 0 238.250 1.894 10 30 BDEERN CC[C@H](C)[C@@]1(C)O[C@]1(Cl)C(=O)OC ZINC000300030534 537802209 /nfs/dbraw/zinc/80/22/09/537802209.db2.gz REBDTMAXIUXXTP-NBEYISGCSA-N 0 0 206.669 1.930 10 30 BDEERN COC(=O)c1ccccc1C#CC(C)(C)O ZINC000022203190 343720140 /nfs/dbraw/zinc/72/01/40/343720140.db2.gz ALJUQCSHLGXZJJ-UHFFFAOYSA-N 0 0 218.252 1.596 10 30 BDEERN C#CC(=O)CNC(=O)OCc1ccccc1 ZINC000238638293 537818271 /nfs/dbraw/zinc/81/82/71/537818271.db2.gz OLFXCSUNMWZEBL-UHFFFAOYSA-N 0 0 217.224 1.115 10 30 BDEERN CCOC[C@H]1CN(C(=O)CC#N)CC1(C)C ZINC000409429985 343807022 /nfs/dbraw/zinc/80/70/22/343807022.db2.gz IBNJEAYFHOAWOX-SNVBAGLBSA-N 0 0 224.304 1.421 10 30 BDEERN CC(C)c1cc(-c2cnccn2)nn1CC#N ZINC000409440723 343854674 /nfs/dbraw/zinc/85/46/74/343854674.db2.gz OIJGLBQWQIANSJ-UHFFFAOYSA-N 0 0 227.271 1.987 10 30 BDEERN N#CCn1cc(C#N)c(C(F)(F)F)n1 ZINC000409436845 343841294 /nfs/dbraw/zinc/84/12/94/343841294.db2.gz BIXCDURHFHLMDB-UHFFFAOYSA-N 0 0 200.123 1.297 10 30 BDEERN CCn1cc(CC#N)c(C(F)(F)F)n1 ZINC000409437279 343843019 /nfs/dbraw/zinc/84/30/19/343843019.db2.gz FPQUJBJVJSAMCE-UHFFFAOYSA-N 0 0 203.167 1.988 10 30 BDEERN Cc1cc(-c2ccncc2)nn1CC=O ZINC000409439114 343846385 /nfs/dbraw/zinc/84/63/85/343846385.db2.gz HATNDQWVPCJGPL-UHFFFAOYSA-N 0 0 201.229 1.452 10 30 BDEERN COC(=O)Cn1cc(CC#N)c(C(F)(F)F)n1 ZINC000409439707 343848411 /nfs/dbraw/zinc/84/84/11/343848411.db2.gz QGOGTRIKQMAYNJ-UHFFFAOYSA-N 0 0 247.176 1.141 10 30 BDEERN C[C@H](C#N)NC1CN(C(=O)OC(C)(C)C)C1 ZINC000409437695 343848510 /nfs/dbraw/zinc/84/85/10/343848510.db2.gz AVEFPRXARXIDKX-MRVPVSSYSA-N 0 0 225.292 1.107 10 30 BDEERN N#CCn1nc(-c2ccccc2)cc1C(N)=O ZINC000409443596 343861872 /nfs/dbraw/zinc/86/18/72/343861872.db2.gz QBYNKFVDYLLWMD-UHFFFAOYSA-N 0 0 226.239 1.173 10 30 BDEERN C#CCn1nc(-c2ccccn2)cc1C#N ZINC000409443646 343862286 /nfs/dbraw/zinc/86/22/86/343862286.db2.gz QSNNYMZKOJXYFX-UHFFFAOYSA-N 0 0 208.224 1.450 10 30 BDEERN O=C[C@H]1CCCN(c2ccc(Cl)nn2)C1 ZINC000054268670 343884961 /nfs/dbraw/zinc/88/49/61/343884961.db2.gz RRWFLDDICCRQQB-QMMMGPOBSA-N 0 0 225.679 1.545 10 30 BDEERN C#CCn1nc(C(F)(F)F)cc1C(=O)OC ZINC000409443298 343866646 /nfs/dbraw/zinc/86/66/46/343866646.db2.gz KTEXOAVQPMFMON-UHFFFAOYSA-N 0 0 232.161 1.322 10 30 BDEERN Cc1csc(N2CCC(C=O)CC2)n1 ZINC000054268430 343885252 /nfs/dbraw/zinc/88/52/52/343885252.db2.gz RHXRSGRDZHSUHE-UHFFFAOYSA-N 0 0 210.302 1.867 10 30 BDEERN C=CCC[C@@H](CO)N1C(=O)c2ccccc2C1=O ZINC000306820246 343892395 /nfs/dbraw/zinc/89/23/95/343892395.db2.gz ILVOIDAAJIKTBC-JTQLQIEISA-N 0 0 245.278 1.610 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251440756 343905547 /nfs/dbraw/zinc/90/55/47/343905547.db2.gz ASTXJRBECUDUSY-MMWGEVLESA-N 0 0 206.289 1.793 10 30 BDEERN C#CC[C@H](C)NC(=O)c1cc(N)cs1 ZINC000307217838 343918118 /nfs/dbraw/zinc/91/81/18/343918118.db2.gz COFJGUNMPHKMTL-ZETCQYMHSA-N 0 0 208.286 1.472 10 30 BDEERN C[C@H]1C[C@@H]1CNC(=O)C#CBr ZINC000307404393 343935194 /nfs/dbraw/zinc/93/51/94/343935194.db2.gz COPVKMGHOXCYNO-NKWVEPMBSA-N 0 0 216.078 1.114 10 30 BDEERN Cc1c(Cl)cnn1CC[C@](C)(N)C#N ZINC000070630511 343953611 /nfs/dbraw/zinc/95/36/11/343953611.db2.gz PBFZOIAICSLFRU-VIFPVBQESA-N 0 0 212.684 1.476 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CC[C@H](C)[C@H](O)C2)n1 ZINC000092978161 343962274 /nfs/dbraw/zinc/96/22/74/343962274.db2.gz YGNJOUUQNZJPDD-TVQRCGJNSA-N 0 0 245.326 1.777 10 30 BDEERN O=CCOc1c(F)c(F)c(F)c(F)c1F ZINC000043803782 344224907 /nfs/dbraw/zinc/22/49/07/344224907.db2.gz LROPHWOORQWROL-UHFFFAOYSA-N 0 0 226.100 1.960 10 30 BDEERN N#Cc1cc([N+](=O)[O-])cc(OC(F)(F)F)n1 ZINC000309186680 344231112 /nfs/dbraw/zinc/23/11/12/344231112.db2.gz ABJRQTSFLRORLK-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN N#Cc1cc(Cl)nc(-n2cncn2)c1 ZINC000215551697 344235826 /nfs/dbraw/zinc/23/58/26/344235826.db2.gz GNEDDSCBUKEHIM-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN C#CCC(=O)Nc1nc(Cl)cc(OC)n1 ZINC000234821285 344271011 /nfs/dbraw/zinc/27/10/11/344271011.db2.gz CHPOCSISMPPJRF-UHFFFAOYSA-N 0 0 225.635 1.100 10 30 BDEERN C[C@H](CO)Oc1cccc(Cl)c1C#N ZINC000306543350 344243854 /nfs/dbraw/zinc/24/38/54/344243854.db2.gz SCSOQTKOPSHTFF-SSDOTTSWSA-N 0 0 211.648 1.971 10 30 BDEERN C[C@H](OS(C)(=O)=O)c1ccc(C#N)cc1 ZINC000143113418 344403177 /nfs/dbraw/zinc/40/31/77/344403177.db2.gz YEJPNFDLKAOSRO-QMMMGPOBSA-N 0 0 225.269 1.595 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)cnn1 ZINC000408271151 344411200 /nfs/dbraw/zinc/41/12/00/344411200.db2.gz VDFRLIYBJMAFTF-KOLCDFICSA-N 0 0 230.271 1.207 10 30 BDEERN COc1ccc(NC(=O)[C@@H](C)S)cn1 ZINC000234884302 344436367 /nfs/dbraw/zinc/43/63/67/344436367.db2.gz XNQGJPDXHSXNNJ-ZCFIWIBFSA-N 0 0 212.274 1.347 10 30 BDEERN C[C@H]1CN(Cc2ccnc(C#N)c2)CCS1 ZINC000135512237 344506119 /nfs/dbraw/zinc/50/61/19/344506119.db2.gz JWZCUOBHUHJOAC-JTQLQIEISA-N 0 0 233.340 1.891 10 30 BDEERN CC(C)Cn1cc(C#N)c(-c2cnccn2)n1 ZINC000409438048 344462607 /nfs/dbraw/zinc/46/26/07/344462607.db2.gz JUCKDKRWEPHXNY-UHFFFAOYSA-N 0 0 227.271 1.868 10 30 BDEERN N#Cc1cnnc(N2CCC3(CC3)C2)c1 ZINC000400314284 344475814 /nfs/dbraw/zinc/47/58/14/344475814.db2.gz BUONJEJJZRZQLP-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN N#Cc1cc(N[C@@H]2CCC[C@@H]2C#N)ncn1 ZINC000381594086 344525202 /nfs/dbraw/zinc/52/52/02/344525202.db2.gz KSHLOZGYJRQTMO-PSASIEDQSA-N 0 0 213.244 1.452 10 30 BDEERN C#C[C@@H](NN)c1ccc(Br)c(F)c1 ZINC000158112716 344546772 /nfs/dbraw/zinc/54/67/72/344546772.db2.gz GQAKCIGXWKSXLI-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN Cc1ccc([C@@H](C)NC(=O)[C@@H](C)C#N)o1 ZINC000044825355 344551043 /nfs/dbraw/zinc/55/10/43/344551043.db2.gz TYRFXWGGBXJFJW-IONNQARKSA-N 0 0 206.245 1.925 10 30 BDEERN CC(C)(C)[S@](=O)/N=C/[C@H]1CCOC1 ZINC000220657928 344563432 /nfs/dbraw/zinc/56/34/32/344563432.db2.gz ZWZQRMRGSYZMMW-UVNDUIEVSA-N 0 0 203.307 1.556 10 30 BDEERN N#Cc1c(CO)cccc1OC(F)(F)F ZINC000396081644 344597786 /nfs/dbraw/zinc/59/77/86/344597786.db2.gz CTUVPVYEMJRGTF-UHFFFAOYSA-N 0 0 217.146 1.949 10 30 BDEERN CC(C)(C)OC(=O)N1CCC(=NO)[C@H](F)C1 ZINC000396131360 344612198 /nfs/dbraw/zinc/61/21/98/344612198.db2.gz DDCRUWCZTZEPRX-SSDOTTSWSA-N 0 0 232.255 1.796 10 30 BDEERN N#Cc1nccc(OCC(F)(F)F)n1 ZINC000112956857 344653868 /nfs/dbraw/zinc/65/38/68/344653868.db2.gz WTHNVYFLMCLWDH-UHFFFAOYSA-N 0 0 203.123 1.289 10 30 BDEERN C=CCNC(=O)c1cccc(N)c1Cl ZINC000158699091 344725685 /nfs/dbraw/zinc/72/56/85/344725685.db2.gz PPOKKOAJWDLCAO-UHFFFAOYSA-N 0 0 210.664 1.838 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)NCc1cc(C#N)ccc1F ZINC000176343570 344726372 /nfs/dbraw/zinc/72/63/72/344726372.db2.gz QMOQQUDHEPGCAF-UFBFGSQYSA-N 0 0 247.273 1.905 10 30 BDEERN COc1cc(NC(C)=O)c([N+](=O)[O-])cc1C#N ZINC000116401438 344730051 /nfs/dbraw/zinc/73/00/51/344730051.db2.gz XEACJABKXHUEOC-UHFFFAOYSA-N 0 0 235.199 1.433 10 30 BDEERN N#CCOC(=O)c1cccc(N)c1Cl ZINC000158750980 344738966 /nfs/dbraw/zinc/73/89/66/344738966.db2.gz BLSBEOSVEFFVOW-UHFFFAOYSA-N 0 0 210.620 1.603 10 30 BDEERN N#Cc1cnc(N2CCC3(CC3)C2)cn1 ZINC000400434486 344685979 /nfs/dbraw/zinc/68/59/79/344685979.db2.gz FURUECNHKLONKZ-UHFFFAOYSA-N 0 0 200.245 1.339 10 30 BDEERN COc1cnc(C#C[Si](C)(C)C)nc1 ZINC000223914506 344700956 /nfs/dbraw/zinc/70/09/56/344700956.db2.gz XUTMWWVJIQNKQJ-UHFFFAOYSA-N 0 0 206.321 1.714 10 30 BDEERN CN(Cc1ncnn1C)c1ccc(F)cc1C#N ZINC000075074363 344764984 /nfs/dbraw/zinc/76/49/84/344764984.db2.gz JBUPYYPVCQYJEY-UHFFFAOYSA-N 0 0 245.261 1.462 10 30 BDEERN C#CC[C@H](C)Nc1ncnc(N)c1Cl ZINC000235086331 344775108 /nfs/dbraw/zinc/77/51/08/344775108.db2.gz ARPCPVZWSBAEEK-LURJTMIESA-N 0 0 210.668 1.536 10 30 BDEERN C=C(Cl)Cn1c(C)nc(Cl)cc1=O ZINC000166207458 344788860 /nfs/dbraw/zinc/78/88/60/344788860.db2.gz QFTHBLCVDMWDEV-UHFFFAOYSA-N 0 0 219.071 1.958 10 30 BDEERN C[C@H](C#N)Cc1nc(C(F)(F)F)no1 ZINC000235145494 344813365 /nfs/dbraw/zinc/81/33/65/344813365.db2.gz IFDVHBUQXYASQF-BYPYZUCNSA-N 0 0 205.139 1.791 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ccc1N[C@@H]1CCC[C@@H]1O ZINC000077994112 344829227 /nfs/dbraw/zinc/82/92/27/344829227.db2.gz VODCEKJYCCRTOS-NEPJUHHUSA-N 0 0 247.254 1.792 10 30 BDEERN C#C[C@@H](C)Oc1ncc(Br)cc1N ZINC000235236250 344852772 /nfs/dbraw/zinc/85/27/72/344852772.db2.gz UVOPOLDZSXKGJU-ZCFIWIBFSA-N 0 0 241.088 1.827 10 30 BDEERN C#C[C@@H](C)Oc1ncnc(Cl)c1[N+](=O)[O-] ZINC000235240268 344853518 /nfs/dbraw/zinc/85/35/18/344853518.db2.gz OKQKBCGODPSTFD-RXMQYKEDSA-N 0 0 227.607 1.439 10 30 BDEERN C[C@@H](S)C(=O)NCC1(C)CCOCC1 ZINC000235272001 344870333 /nfs/dbraw/zinc/87/03/33/344870333.db2.gz HGCBFVSWBLJWIK-MRVPVSSYSA-N 0 0 217.334 1.238 10 30 BDEERN C[C@@H](S)C(=O)NCc1ccccc1F ZINC000235282266 344872345 /nfs/dbraw/zinc/87/23/45/344872345.db2.gz WHNPYDUDSMCRHF-SSDOTTSWSA-N 0 0 213.277 1.760 10 30 BDEERN C[NH+](C)C[C@@H](NC(=O)CC#N)c1ccccc1 ZINC000120605446 344895796 /nfs/dbraw/zinc/89/57/96/344895796.db2.gz MLONIDGPWFZZFL-GFCCVEGCSA-N 0 0 231.299 1.319 10 30 BDEERN COC(=O)[C@H]1O[C@@]12CCCC21CCOCC1 ZINC000300992642 537875959 /nfs/dbraw/zinc/87/59/59/537875959.db2.gz WGJZAXBBASRRSI-SKDRFNHKSA-N 0 0 226.272 1.278 10 30 BDEERN C[C@H](S)C(=O)N1CCCC(C)(C)C1 ZINC000235548155 344937852 /nfs/dbraw/zinc/93/78/52/344937852.db2.gz HPUZOVBUCOJLCF-QMMMGPOBSA-N 0 0 201.335 1.953 10 30 BDEERN C[C@H]1CC(OC(=O)CS)C[C@H](C)O1 ZINC000235638827 344961501 /nfs/dbraw/zinc/96/15/01/344961501.db2.gz USGQNNBHXOFEGP-BQBZGAKWSA-N 0 0 204.291 1.415 10 30 BDEERN CN(C1=CC(=O)CC1)[C@@H]1CCCC[C@@H]1O ZINC000166633513 344947800 /nfs/dbraw/zinc/94/78/00/344947800.db2.gz TYMQEOYHQCFJOE-NEPJUHHUSA-N 0 0 209.289 1.469 10 30 BDEERN C[C@H]1SCC[C@]1(C#N)N1CCOCC1 ZINC000235662689 344977515 /nfs/dbraw/zinc/97/75/15/344977515.db2.gz UTUNYGKXBGKFMT-NXEZZACHSA-N 0 0 212.318 1.106 10 30 BDEERN Cn1c2cc3c(cc2cc(C#N)c1=O)OCCO3 ZINC000011728030 344983934 /nfs/dbraw/zinc/98/39/34/344983934.db2.gz VJHKAZIJCMPCSM-UHFFFAOYSA-N 0 0 242.234 1.181 10 30 BDEERN CC[C@H]1OCCC[C@H]1C(=O)N(CC)CC#N ZINC000408269540 344997090 /nfs/dbraw/zinc/99/70/90/344997090.db2.gz KDRQCCSHHBZGKE-GHMZBOCLSA-N 0 0 224.304 1.564 10 30 BDEERN C[C@@H](C(=O)N1CCC(C#N)CC1)c1cccnc1 ZINC000408270086 344997767 /nfs/dbraw/zinc/99/77/67/344997767.db2.gz UPUCAPUOHMQTLZ-LLVKDONJSA-N 0 0 243.310 1.947 10 30 BDEERN N#Cc1nccc(CO)c1OC(F)(F)F ZINC000238728085 345002680 /nfs/dbraw/zinc/00/26/80/345002680.db2.gz CQFRPRMSIKSOFZ-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#Cc1c(F)cccc1N1CCC(=O)C1 ZINC000238532475 345071205 /nfs/dbraw/zinc/07/12/05/345071205.db2.gz DQISXJFWAVCNCZ-UHFFFAOYSA-N 0 0 204.204 1.477 10 30 BDEERN N#Cc1cncc(OC(F)(F)F)c1N ZINC000238591885 345084884 /nfs/dbraw/zinc/08/48/84/345084884.db2.gz GXXWCPYUZICKHX-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1ccc(OC(F)(F)F)nc1CO ZINC000238654507 345102917 /nfs/dbraw/zinc/10/29/17/345102917.db2.gz NQBXQOGZFBTSKO-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C=C(Cl)CN1CCC[C@@](F)(CO)C1 ZINC000306257936 345139590 /nfs/dbraw/zinc/13/95/90/345139590.db2.gz ZDRKKTPDEMJORN-VIFPVBQESA-N 0 0 207.676 1.535 10 30 BDEERN COC(=O)[C@@H]1CCCCN1CC1(CC#N)CC1 ZINC000157149370 345245140 /nfs/dbraw/zinc/24/51/40/345245140.db2.gz NHMLYSASSDSUBS-NSHDSACASA-N 0 0 236.315 1.708 10 30 BDEERN C=CCc1cc2c(c(O)c1OC)OCO2 ZINC000146790224 345256825 /nfs/dbraw/zinc/25/68/25/345256825.db2.gz BJVAHDBNIAGSNT-UHFFFAOYSA-N 0 0 208.213 1.858 10 30 BDEERN C[C@](O)(CN[C@H]1CCC[C@@H]1C#N)C(F)(F)F ZINC000408466511 345315726 /nfs/dbraw/zinc/31/57/26/345315726.db2.gz LPQYDSRLEBMYEX-VGMNWLOBSA-N 0 0 236.237 1.582 10 30 BDEERN CC(C)N(C)C(=O)CN[C@@H]1CCC[C@@H]1C#N ZINC000408468035 345317467 /nfs/dbraw/zinc/31/74/67/345317467.db2.gz PMEFDODXEJZGRV-GHMZBOCLSA-N 0 0 223.320 1.135 10 30 BDEERN C#CC(=O)[C@H]1SCCS[C@H]1CC ZINC000228080688 345297877 /nfs/dbraw/zinc/29/78/77/345297877.db2.gz CMWVOPWXDAKPTR-DTWKUNHWSA-N 0 0 200.328 1.816 10 30 BDEERN C#CCN1CCO[C@@H](c2ccc(C)o2)C1 ZINC000158601842 345356565 /nfs/dbraw/zinc/35/65/65/345356565.db2.gz PYZVMGTWYSXQAI-GFCCVEGCSA-N 0 0 205.257 1.595 10 30 BDEERN CC(C)(C)n1nnnc1CN[C@H]1CCC[C@@H]1C#N ZINC000408471653 345328629 /nfs/dbraw/zinc/32/86/29/345328629.db2.gz ZFHMCPUBAFSNTL-ZJUUUORDSA-N 0 0 248.334 1.210 10 30 BDEERN Cc1cc(Nc2ccc(C#N)nn2)nn1C ZINC000091628713 345601679 /nfs/dbraw/zinc/60/16/79/345601679.db2.gz NXWUJPZMDOFPKT-UHFFFAOYSA-N 0 0 214.232 1.134 10 30 BDEERN N#Cc1c(N)cccc1OCCn1cccn1 ZINC000114240730 345756092 /nfs/dbraw/zinc/75/60/92/345756092.db2.gz ZEINSNUDVJGKSC-UHFFFAOYSA-N 0 0 228.255 1.416 10 30 BDEERN C=CCOCC1(CC)COC(=O)OC1 ZINC000114296968 345756701 /nfs/dbraw/zinc/75/67/01/345756701.db2.gz LYKKWIORPWIXPO-UHFFFAOYSA-N 0 0 200.234 1.752 10 30 BDEERN COC(=O)Cc1ccc(C#CCCCCO)cc1 ZINC000138641820 345806080 /nfs/dbraw/zinc/80/60/80/345806080.db2.gz BYIWBIQZDZMMAJ-UHFFFAOYSA-N 0 0 246.306 1.916 10 30 BDEERN C=CCCC(=O)N1C(=O)OC[C@H]1C(C)C ZINC000034203490 345819551 /nfs/dbraw/zinc/81/95/51/345819551.db2.gz KGVIGZKSYUPUIP-VIFPVBQESA-N 0 0 211.261 1.956 10 30 BDEERN O=C(C=NN1CCOCC1)c1ccccc1 ZINC000255986534 345764989 /nfs/dbraw/zinc/76/49/89/345764989.db2.gz LWBDLDRSUCFTEB-UHFFFAOYSA-N 0 0 218.256 1.187 10 30 BDEERN C/C(=N/C#N)N[C@@H]1COCO[C@H]1c1ccccc1 ZINC000034279477 345821078 /nfs/dbraw/zinc/82/10/78/345821078.db2.gz VHDZCBSHYLUHGA-OLZOCXBDSA-N 0 0 245.282 1.590 10 30 BDEERN Cc1ncc(C#N)c(I)n1 ZINC000221571381 345844700 /nfs/dbraw/zinc/84/47/00/345844700.db2.gz WQVKYMMMTDLWTN-UHFFFAOYSA-N 0 0 245.023 1.261 10 30 BDEERN COc1ccc2[nH]ccc2c1OC[C@@H]1CO1 ZINC000137846024 345849278 /nfs/dbraw/zinc/84/92/78/345849278.db2.gz MYJAZJMWVQXKGQ-QMMMGPOBSA-N 0 0 219.240 1.954 10 30 BDEERN C[C@]1(C=O)CC[C@H]2O[C@](C)(C=O)CC[C@@H]2O1 ZINC000034544402 345831392 /nfs/dbraw/zinc/83/13/92/345831392.db2.gz DXLMFMZBQDJOKY-IWDIQUIJSA-N 0 0 226.272 1.260 10 30 BDEERN N#Cc1ccc(Nc2nc(=O)cc(N)[nH]2)cc1 ZINC000142409135 345863308 /nfs/dbraw/zinc/86/33/08/345863308.db2.gz BHYQRMSTMWYTSS-UHFFFAOYSA-N 0 0 227.227 1.380 10 30 BDEERN CCOC(=O)/C=N/[S@](=O)c1ccc(C)cc1 ZINC000034483574 345835344 /nfs/dbraw/zinc/83/53/44/345835344.db2.gz KFXFTSSCOYEPPT-RCLKMUNOSA-N 0 0 239.296 1.652 10 30 BDEERN C[C@@]1(/N=C/c2ccccc2)CCC(=O)NC1=O ZINC000141114269 345836964 /nfs/dbraw/zinc/83/69/64/345836964.db2.gz PAZYLZVIUGXXPF-OZYJXZHSSA-N 0 0 230.267 1.301 10 30 BDEERN C=CC(=O)CNC(=O)OCc1ccccc1 ZINC000118680925 537929842 /nfs/dbraw/zinc/92/98/42/537929842.db2.gz TVRURNHJFQOAFC-UHFFFAOYSA-N 0 0 219.240 1.668 10 30 BDEERN CC(C)S(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000061889798 346174122 /nfs/dbraw/zinc/17/41/22/346174122.db2.gz FTQCAQIRBYMOEA-IUCAKERBSA-N 0 0 216.306 1.006 10 30 BDEERN C#CC(=O)Nc1c(Cl)ncnc1Cl ZINC000236063660 346187242 /nfs/dbraw/zinc/18/72/42/346187242.db2.gz JJSPJCIQLSPYCB-UHFFFAOYSA-N 0 0 216.027 1.355 10 30 BDEERN N#C[C@H](CN1CCCC1=O)C(F)(F)F ZINC000236127317 346193862 /nfs/dbraw/zinc/19/38/62/346193862.db2.gz UHXGPNLGYOHDBW-ZCFIWIBFSA-N 0 0 206.167 1.311 10 30 BDEERN Cc1cccc(C(=O)N(C)C[C@@H](C)/C(N)=N/O)c1 ZINC000042458855 179005518 /nfs/dbraw/zinc/00/55/18/179005518.db2.gz PFQBITHEXRXLGS-SNVBAGLBSA-N 0 0 249.314 1.450 10 30 BDEERN COC(=O)c1csc2ncc(C#N)cc12 ZINC000034194057 346221154 /nfs/dbraw/zinc/22/11/54/346221154.db2.gz HTOHFVWFHKYVND-UHFFFAOYSA-N 0 0 218.237 1.955 10 30 BDEERN CC[C@H](C)C[C@]1(C#N)CCS(=O)(=O)C1 ZINC000167435544 346246830 /nfs/dbraw/zinc/24/68/30/346246830.db2.gz TYXFPQAYGPHFGE-UWVGGRQHSA-N 0 0 215.318 1.751 10 30 BDEERN O=C[C@H](O)c1scnc1Br ZINC000236547331 346248570 /nfs/dbraw/zinc/24/85/70/346248570.db2.gz LIHNSIFSPAQUIJ-VKHMYHEASA-N 0 0 222.063 1.138 10 30 BDEERN Cc1cccc(C(=O)NC(C)(C)C#N)c1[N+](=O)[O-] ZINC000040221139 179013470 /nfs/dbraw/zinc/01/34/70/179013470.db2.gz FAXAFQPDGVEUMS-UHFFFAOYSA-N 0 0 247.254 1.935 10 30 BDEERN O=CC[C@H](O)c1cncc(Br)c1 ZINC000159434873 346420424 /nfs/dbraw/zinc/42/04/24/346420424.db2.gz CPUIHXQJQLLNDG-QMMMGPOBSA-N 0 0 230.061 1.467 10 30 BDEERN C[C@@H]1CCC[C@@H](C)C1OS(C)(=O)=O ZINC000149849461 346506104 /nfs/dbraw/zinc/50/61/04/346506104.db2.gz FYQFRWZRVYXDNM-HTQZYQBOSA-N 0 0 206.307 1.787 10 30 BDEERN CC(C)(C)OC(=O)NCc1cccc(C#N)n1 ZINC000148444734 346501757 /nfs/dbraw/zinc/50/17/57/346501757.db2.gz WFYWRXYFUUYQKX-UHFFFAOYSA-N 0 0 233.271 1.978 10 30 BDEERN CCOC(=O)[C@@H]1OC12CCC1(CC2)OCCO1 ZINC000675055183 537984538 /nfs/dbraw/zinc/98/45/38/537984538.db2.gz YYTWQLMIROGIRS-VIFPVBQESA-N 0 0 242.271 1.004 10 30 BDEERN Cc1sc2c(nnn(C3CC3)c2=O)c1C#N ZINC000584904585 346641131 /nfs/dbraw/zinc/64/11/31/346641131.db2.gz HAGQHQYEYKJPKN-UHFFFAOYSA-N 0 0 232.268 1.368 10 30 BDEERN CCc1nc(C#N)cc(N[C@H]2CCO[C@@H]2C)n1 ZINC000308173931 346718773 /nfs/dbraw/zinc/71/87/73/346718773.db2.gz ZEEAUAJSSHUHMK-SCZZXKLOSA-N 0 0 232.287 1.500 10 30 BDEERN CCCC(=O)Nc1ccc(N)cc1C#N ZINC000036737713 168564539 /nfs/dbraw/zinc/56/45/39/168564539.db2.gz VSDXBXXNTQUDSD-UHFFFAOYSA-N 0 0 203.245 1.879 10 30 BDEERN CC#CCNCc1cn2ccsc2n1 ZINC000167818184 347225558 /nfs/dbraw/zinc/22/55/58/347225558.db2.gz LZEGPYNQQXTRME-UHFFFAOYSA-N 0 0 205.286 1.509 10 30 BDEERN CC1(C)C[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000300239166 136731347 /nfs/dbraw/zinc/73/13/47/136731347.db2.gz CTUYISZHLRLSBR-AEJSXWLSSA-N 0 0 206.289 1.841 10 30 BDEERN Cc1cccc2c1ncc(C#N)c2OCCO ZINC000072236928 179211982 /nfs/dbraw/zinc/21/19/82/179211982.db2.gz LZJJZIFGKBSUPP-UHFFFAOYSA-N 0 0 228.251 1.786 10 30 BDEERN N#Cc1ccc(C[C@H]2C[NH2+][C@@H](C(=O)[O-])C2)cc1 ZINC000199481752 347435027 /nfs/dbraw/zinc/43/50/27/347435027.db2.gz XTGWBSMJMPPTAC-VXGBXAGGSA-N 0 0 230.267 1.163 10 30 BDEERN CCOC(=O)/C=N/[S@](=O)c1ccc(C)cc1 ZINC000195855326 347467943 /nfs/dbraw/zinc/46/79/43/347467943.db2.gz KFXFTSSCOYEPPT-OQRGYWNNSA-N 0 0 239.296 1.652 10 30 BDEERN C=CCCC(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111081070 347474494 /nfs/dbraw/zinc/47/44/94/347474494.db2.gz UYYRLGBCWORDSW-GFCCVEGCSA-N 0 0 249.314 1.077 10 30 BDEERN CCOC(=O)[C@]12CC(C)=C(CCC1)C2=O ZINC000196414595 347879536 /nfs/dbraw/zinc/87/95/36/347879536.db2.gz VXERSQFHSQHJOU-SKDRFNHKSA-N 0 0 208.257 1.865 10 30 BDEERN C=C[C@H](C)[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000251511379 362883603 /nfs/dbraw/zinc/88/36/03/362883603.db2.gz ILKLCHZOKCCZGF-YUMQZZPRSA-N 0 0 201.291 1.063 10 30 BDEERN N#Cc1ccc(F)c(CN2CC(O)(C3CC3)C2)c1 ZINC000089679115 362924098 /nfs/dbraw/zinc/92/40/98/362924098.db2.gz WROFTLSTVNRNBH-UHFFFAOYSA-N 0 0 246.285 1.654 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000596292319 348489034 /nfs/dbraw/zinc/48/90/34/348489034.db2.gz OHKVFGRGLPOLSE-MVWJERBFSA-N 0 0 242.326 1.933 10 30 BDEERN N#Cc1cnnc(N[C@@H]2CCC[C@H]3C[C@H]32)c1 ZINC000596292811 348489452 /nfs/dbraw/zinc/48/94/52/348489452.db2.gz SNACFKMLPQHFCF-HBNTYKKESA-N 0 0 214.272 1.371 10 30 BDEERN CC1=C[C@](C)(O)C=C(Br)C1=O ZINC000205253959 348476762 /nfs/dbraw/zinc/47/67/62/348476762.db2.gz RUWXNKZVUUYCBF-QMMMGPOBSA-N 0 0 217.062 1.545 10 30 BDEERN N#Cc1cc(F)ccc1NC1CC(CO)C1 ZINC000596566568 348580332 /nfs/dbraw/zinc/58/03/32/348580332.db2.gz DQIFBLTYUOMIAF-UHFFFAOYSA-N 0 0 220.247 1.880 10 30 BDEERN N#Cc1ccnc(NC2CC(CO)C2)c1 ZINC000596567567 348580809 /nfs/dbraw/zinc/58/08/09/348580809.db2.gz ILYCIUFTDYBLCC-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN N#Cc1c(F)cccc1NC1CC(CO)C1 ZINC000596568476 348580942 /nfs/dbraw/zinc/58/09/42/348580942.db2.gz QCSTXZPTVCLRJH-UHFFFAOYSA-N 0 0 220.247 1.880 10 30 BDEERN N#Cc1ccc(NC2CC(CO)C2)c([N+](=O)[O-])c1 ZINC000596569303 348581494 /nfs/dbraw/zinc/58/14/94/348581494.db2.gz TTWBGBFMTFMUHA-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN CN1C[C@@H](CNc2ccc(C#N)cc2)CC1=O ZINC000596491576 348560370 /nfs/dbraw/zinc/56/03/70/348560370.db2.gz QMHANXMIMBCXNX-LLVKDONJSA-N 0 0 229.283 1.448 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@@H](C)C[C@H](O)C2)C1 ZINC000401906178 348652684 /nfs/dbraw/zinc/65/26/84/348652684.db2.gz RDNVVDOHCDSWPP-URAGZPLESA-N 0 0 236.315 1.156 10 30 BDEERN Cc1ncc(CN[C@@H]2CCC[C@@H]2C#N)n1C ZINC000597083537 348659525 /nfs/dbraw/zinc/65/95/25/348659525.db2.gz RQHOSPMSJIIKHB-ZYHUDNBSSA-N 0 0 218.304 1.510 10 30 BDEERN Cc1cc(CN[C@H](C)CC#N)nc(C)n1 ZINC000308823112 348761663 /nfs/dbraw/zinc/76/16/63/348761663.db2.gz CSGHNOYPGMVRLT-MRVPVSSYSA-N 0 0 204.277 1.485 10 30 BDEERN Cc1csc(SCC/C(N)=N/O)n1 ZINC000019847940 179790102 /nfs/dbraw/zinc/79/01/02/179790102.db2.gz IVDWDIMLUWQEHZ-UHFFFAOYSA-N 0 0 217.319 1.680 10 30 BDEERN C=C(Br)C[N@H+]1CCCC[C@@H](CO)C1 ZINC000307626300 349371771 /nfs/dbraw/zinc/37/17/71/349371771.db2.gz UINSNYJVZLJCQP-SNVBAGLBSA-N 0 0 248.164 1.989 10 30 BDEERN C=C(OCCNC(=O)OC(C)(C)C)C(C)=O ZINC000085346339 191008779 /nfs/dbraw/zinc/00/87/79/191008779.db2.gz OPQMIMWYZDQXOK-UHFFFAOYSA-N 0 0 229.276 1.630 10 30 BDEERN COC(=O)C/N=C/c1cccc(Cl)c1 ZINC000038880809 350114297 /nfs/dbraw/zinc/11/42/97/350114297.db2.gz ZZTSRESJOXLPFL-WUXMJOGZSA-N 0 0 211.648 1.932 10 30 BDEERN Cc1nc2ccccc2n1CC[C@@H](N)C#N ZINC000062439954 180104448 /nfs/dbraw/zinc/10/44/48/180104448.db2.gz NRKGGQGSIDFWQH-SNVBAGLBSA-N 0 0 214.272 1.586 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)N(C)[C@@H](C)CC#N ZINC000408396204 191091635 /nfs/dbraw/zinc/09/16/35/191091635.db2.gz PEYXEYOZAWTIHB-TUAOUCFPSA-N 0 0 238.331 1.808 10 30 BDEERN Cc1nccn1Cc1ccccc1/C(N)=N/O ZINC000019515573 180270231 /nfs/dbraw/zinc/27/02/31/180270231.db2.gz OUBITVAQWNMRIH-UHFFFAOYSA-N 0 0 230.271 1.334 10 30 BDEERN Cc1nn(-c2ccc(F)cc2)nc1C#N ZINC000072417395 180329568 /nfs/dbraw/zinc/32/95/68/180329568.db2.gz KLRNWZTYAZPJDH-UHFFFAOYSA-N 0 0 202.192 1.587 10 30 BDEERN Cc1nn(-c2ccccc2)c(CO)c1C#N ZINC000021952907 180329955 /nfs/dbraw/zinc/32/99/55/180329955.db2.gz MASXSIAWXZGCKN-UHFFFAOYSA-N 0 0 213.240 1.545 10 30 BDEERN C#CCn1nc(-c2cccs2)cc1N ZINC000409439328 350482008 /nfs/dbraw/zinc/48/20/08/350482008.db2.gz OWOVMHASNJQWFI-UHFFFAOYSA-N 0 0 203.270 1.827 10 30 BDEERN CCCS(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061889492 350532750 /nfs/dbraw/zinc/53/27/50/350532750.db2.gz UOUWAXUDVMKCBN-BDAKNGLRSA-N 0 0 216.306 1.008 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)CS)C[C@H]1C ZINC000251891879 362980009 /nfs/dbraw/zinc/98/00/09/362980009.db2.gz RWDKUNGBLCFNDC-IWSPIJDZSA-N 0 0 201.335 1.857 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])CCC[C@H](C)[C@@H]1C ZINC000222260980 350777472 /nfs/dbraw/zinc/77/74/72/350777472.db2.gz XHJZSXPEOFJTAG-JBLDHEPKSA-N 0 0 209.289 1.489 10 30 BDEERN C#CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H](C)[C@@H]1C ZINC000222260872 350777775 /nfs/dbraw/zinc/77/77/75/350777775.db2.gz XHJZSXPEOFJTAG-JFGNBEQYSA-N 0 0 209.289 1.489 10 30 BDEERN N#Cc1ccc(-c2csc(=O)[nH]2)cc1 ZINC000034669850 350780191 /nfs/dbraw/zinc/78/01/91/350780191.db2.gz FRNZUEYABWMABB-UHFFFAOYSA-N 0 0 202.238 1.975 10 30 BDEERN Cc1cnc(N2CCC[C@@H](C=O)C2)nc1 ZINC000063049375 350813522 /nfs/dbraw/zinc/81/35/22/350813522.db2.gz KCOXPCXWRQNOAE-SNVBAGLBSA-N 0 0 205.261 1.200 10 30 BDEERN C=C(Cl)C[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000306680709 350837209 /nfs/dbraw/zinc/83/72/09/350837209.db2.gz LUMIGTAYJBNKCS-RKDXNWHRSA-N 0 0 217.696 1.924 10 30 BDEERN C[C@H](O)COc1cccc(Cl)c1C#N ZINC000128941472 350903780 /nfs/dbraw/zinc/90/37/80/350903780.db2.gz IZPNGDZYLGYKLF-ZETCQYMHSA-N 0 0 211.648 1.971 10 30 BDEERN Cn1ncc(C(=O)C2=CCCCCC2)n1 ZINC000306724337 350892913 /nfs/dbraw/zinc/89/29/13/350892913.db2.gz INHYIUAJRUDCST-UHFFFAOYSA-N 0 0 205.261 1.888 10 30 BDEERN C[C@@H]1CCC[C@@H](NC(=O)CS)[C@H]1C ZINC000251953175 362996247 /nfs/dbraw/zinc/99/62/47/362996247.db2.gz XACHVVOLMVLXGR-HRDYMLBCSA-N 0 0 201.335 1.857 10 30 BDEERN O=C[C@@H](O)Cc1cccc(F)c1Cl ZINC000159905242 351025088 /nfs/dbraw/zinc/02/50/88/351025088.db2.gz ZGSZHARGLFGDKE-ZETCQYMHSA-N 0 0 202.612 1.581 10 30 BDEERN COc1cc(C#N)ccc1N[S@@](C)=O ZINC000306808998 351062190 /nfs/dbraw/zinc/06/21/90/351062190.db2.gz QSHSBSDUAAWGLM-CQSZACIVSA-N 0 0 210.258 1.272 10 30 BDEERN COC(=O)N1CCNC[C@@H]1c1ccccc1C#N ZINC000616636274 351124868 /nfs/dbraw/zinc/12/48/68/351124868.db2.gz GXBNPEWITKHSNS-GFCCVEGCSA-N 0 0 245.282 1.271 10 30 BDEERN COC(=O)N1CCOC[C@H]1c1cccc(C#N)c1 ZINC000616640229 351145600 /nfs/dbraw/zinc/14/56/00/351145600.db2.gz XDUZAKWOQYSHHV-LBPRGKRZSA-N 0 0 246.266 1.698 10 30 BDEERN CC(C)(C#N)NC(=O)C(C)(Cl)Cl ZINC000306834684 351146885 /nfs/dbraw/zinc/14/68/85/351146885.db2.gz RSQRXMQEEAOODC-UHFFFAOYSA-N 0 0 209.076 1.599 10 30 BDEERN COC(=O)N1CCO[C@H](c2ccccc2C#N)C1 ZINC000616643494 351157281 /nfs/dbraw/zinc/15/72/81/351157281.db2.gz PWEBBBCQWJVUDQ-LBPRGKRZSA-N 0 0 246.266 1.698 10 30 BDEERN O=c1oc2ccccc2n1CC[C@H]1CO1 ZINC000306863228 351245480 /nfs/dbraw/zinc/24/54/80/351245480.db2.gz IKYGIUXNMCHGTP-QMMMGPOBSA-N 0 0 205.213 1.383 10 30 BDEERN C=C[C@H](C)ONCC(=C)Br ZINC000306905849 351320557 /nfs/dbraw/zinc/32/05/57/351320557.db2.gz LQUHMHWZWAFSOM-ZETCQYMHSA-N 0 0 206.083 1.991 10 30 BDEERN CNc1nnc(SC[C@H](C)C#N)s1 ZINC000306978427 351397252 /nfs/dbraw/zinc/39/72/52/351397252.db2.gz BFRJGJUVLISFFI-RXMQYKEDSA-N 0 0 214.319 1.832 10 30 BDEERN C[C@@H]1CCCN(c2nccc(C#N)n2)C1 ZINC000231895276 351441617 /nfs/dbraw/zinc/44/16/17/351441617.db2.gz IROQAAPGFKAIRN-SECBINFHSA-N 0 0 202.261 1.585 10 30 BDEERN N#CC(C#N)=NNc1ccc2c(c1)CCC2 ZINC000606303990 351559465 /nfs/dbraw/zinc/55/94/65/351559465.db2.gz ZMZZQIGNPYPAEB-UHFFFAOYSA-N 0 0 210.240 1.990 10 30 BDEERN C[C@H]1CC[C@H](COS(C)(=O)=O)CC1 ZINC000307240087 351732131 /nfs/dbraw/zinc/73/21/31/351732131.db2.gz HXTMRZHXYATMLI-KYZUINATSA-N 0 0 206.307 1.789 10 30 BDEERN CC#CC[N@H+](C)C1(C(=O)[O-])CCCCC1 ZINC000307235514 351711459 /nfs/dbraw/zinc/71/14/59/351711459.db2.gz TUSCKBCZDUKLFF-UHFFFAOYSA-N 0 0 209.289 1.729 10 30 BDEERN CC[C@H](C#N)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000044808886 352429940 /nfs/dbraw/zinc/42/99/40/352429940.db2.gz CZYUVRPWKJBLFB-OPRDCNLKSA-N 0 0 210.277 1.172 10 30 BDEERN CNC(=O)CSc1cc(C#N)cc(Cl)n1 ZINC000300799240 352575303 /nfs/dbraw/zinc/57/53/03/352575303.db2.gz ITHZVQGBPSNNQH-UHFFFAOYSA-N 0 0 241.703 1.445 10 30 BDEERN Cc1c(Br)cccc1NC(N)=[NH+]N ZINC000232257125 352584030 /nfs/dbraw/zinc/58/40/30/352584030.db2.gz VNHXPXAOMNBKOC-UHFFFAOYSA-N 0 0 243.108 1.358 10 30 BDEERN C[C@@H](S)C(=O)N1CCS[C@@H](C)CC1 ZINC000307537168 352640810 /nfs/dbraw/zinc/64/08/10/352640810.db2.gz QIALKCCSOYYKEL-JGVFFNPUSA-N 0 0 219.375 1.659 10 30 BDEERN CC(C)[C@H](C#N)C(=O)N[C@@H]1CCCOC1 ZINC000071023887 187769071 /nfs/dbraw/zinc/76/90/71/187769071.db2.gz AWGCCACOQYXXRS-ZJUUUORDSA-N 0 0 210.277 1.077 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1C=CC(=O)CC1 ZINC000038325461 187773659 /nfs/dbraw/zinc/77/36/59/187773659.db2.gz QGAMBGGFAOFTCM-QMMMGPOBSA-N 0 0 211.261 1.799 10 30 BDEERN N#Cc1ccc(Oc2cnccn2)c(N)c1 ZINC000042410841 187775880 /nfs/dbraw/zinc/77/58/80/187775880.db2.gz WLUZMDFFSPGESW-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN CC(C)N(CC/C(N)=N/O)C(=O)c1ccco1 ZINC000042529607 187776824 /nfs/dbraw/zinc/77/68/24/187776824.db2.gz WEQJPZMBBUCRJE-UHFFFAOYSA-N 0 0 239.275 1.267 10 30 BDEERN CCC[C@H](C#N)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000044822905 187779348 /nfs/dbraw/zinc/77/93/48/187779348.db2.gz OOTBLOVBRKZKSK-MXWKQRLJSA-N 0 0 224.304 1.610 10 30 BDEERN CC(C)(Nc1ccc(C#N)cc1Cl)C(N)=O ZINC000062791030 187784876 /nfs/dbraw/zinc/78/48/76/187784876.db2.gz PUJYYBJEJIOZQQ-UHFFFAOYSA-N 0 0 237.690 1.887 10 30 BDEERN CN(O)C(=O)c1ccc(N)c(Br)c1 ZINC000307516247 352632930 /nfs/dbraw/zinc/63/29/30/352632930.db2.gz VAXOKZJZZKUZBG-UHFFFAOYSA-N 0 0 245.076 1.493 10 30 BDEERN CONCc1ccc(C#N)cc1Br ZINC000307516640 352633066 /nfs/dbraw/zinc/63/30/66/352633066.db2.gz HEKCHCAUCUTNCO-UHFFFAOYSA-N 0 0 241.088 1.972 10 30 BDEERN C#CCC(=O)Nc1cc(Br)ccn1 ZINC000232451614 352673247 /nfs/dbraw/zinc/67/32/47/352673247.db2.gz GFXFWZNPYUQHNG-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN CC[C@H](S)C(=O)Nc1cc(C)n(C)n1 ZINC000307675220 352753009 /nfs/dbraw/zinc/75/30/09/352753009.db2.gz FLSNINFDCCWPNP-ZETCQYMHSA-N 0 0 213.306 1.375 10 30 BDEERN C#CCN(N=O)n1cnc2ccccc21 ZINC000045238351 187866393 /nfs/dbraw/zinc/86/63/93/187866393.db2.gz UATIBKTXUFJHKM-UHFFFAOYSA-N 0 0 200.201 1.289 10 30 BDEERN O=CCCc1ncccc1Br ZINC000306255659 353000499 /nfs/dbraw/zinc/00/04/99/353000499.db2.gz NCXZFEUGNBCPCT-UHFFFAOYSA-N 0 0 214.062 1.976 10 30 BDEERN COC(=O)c1cnc(C(C)(C)C#N)s1 ZINC000306715479 353036225 /nfs/dbraw/zinc/03/62/25/353036225.db2.gz ZHLRQZKETQJCFZ-UHFFFAOYSA-N 0 0 210.258 1.731 10 30 BDEERN CC[C@@H](S)C(=O)N[C@@H]1CCC1(C)C ZINC000307719315 353109081 /nfs/dbraw/zinc/10/90/81/353109081.db2.gz MQPFQRMDPPILGQ-HTQZYQBOSA-N 0 0 201.335 2.000 10 30 BDEERN N/N=C/c1ccc(Br)nc1 ZINC000307723662 353111636 /nfs/dbraw/zinc/11/16/36/353111636.db2.gz VUUWPKRNWUEGEK-ONNFQVAWSA-N 0 0 200.039 1.137 10 30 BDEERN CC(C)NC(=NN)c1ccoc1Cl ZINC000232666999 353155908 /nfs/dbraw/zinc/15/59/08/353155908.db2.gz UMWJJWICJWLBTE-UHFFFAOYSA-N 0 0 201.657 1.551 10 30 BDEERN COC(=O)C#Cc1coc2ccccc12 ZINC000070835521 353261103 /nfs/dbraw/zinc/26/11/03/353261103.db2.gz JHUPBWWSCPSRPF-UHFFFAOYSA-N 0 0 200.193 1.957 10 30 BDEERN C#CCNc1cc(Cl)nnc1Cl ZINC000127174675 353264506 /nfs/dbraw/zinc/26/45/06/353264506.db2.gz WDFMFOSTTLZCHH-UHFFFAOYSA-N 0 0 202.044 1.829 10 30 BDEERN C=CCCO[C@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000131158804 353361969 /nfs/dbraw/zinc/36/19/69/353361969.db2.gz MHESAFTXMPQKIS-GRYCIOLGSA-N 0 0 241.331 1.603 10 30 BDEERN CN(C)[C@@H](C#N)c1ccc(Br)cn1 ZINC000130022465 353339446 /nfs/dbraw/zinc/33/94/46/353339446.db2.gz SIPCEWNQZWAGOH-VIFPVBQESA-N 0 0 240.104 1.970 10 30 BDEERN C=C[C@@](C)(CC)C(=O)NCCn1cc(C)cn1 ZINC000135057216 353526869 /nfs/dbraw/zinc/52/68/69/353526869.db2.gz WODRKKSTIHESRX-ZDUSSCGKSA-N 0 0 235.331 1.910 10 30 BDEERN C#Cc1cccc(N[C@H](C)C(=O)NCC)c1 ZINC000020420078 188415014 /nfs/dbraw/zinc/41/50/14/188415014.db2.gz IMXIAJUGEFFNTM-SNVBAGLBSA-N 0 0 216.284 1.604 10 30 BDEERN N#Cc1cnc(Br)c(C#N)c1N ZINC000022199806 188463561 /nfs/dbraw/zinc/46/35/61/188463561.db2.gz GZMONQVILXSFNP-UHFFFAOYSA-N 0 0 223.033 1.170 10 30 BDEERN CC(C)[C@H](C)N(C)c1cc(/C(N)=N/O)ccn1 ZINC000036787416 188468463 /nfs/dbraw/zinc/46/84/63/188468463.db2.gz FGRRFMNMLSFEAH-VIFPVBQESA-N 0 0 236.319 1.657 10 30 BDEERN NC(=S)NN=Cc1ccc(Br)o1 ZINC000252447220 363254110 /nfs/dbraw/zinc/25/41/10/363254110.db2.gz HNKNESDIVDBPJC-UHFFFAOYSA-N 0 0 248.105 1.209 10 30 BDEERN S=c1[nH][nH]c(=S)n1N=CC1CC1 ZINC000308087304 353798795 /nfs/dbraw/zinc/79/87/95/353798795.db2.gz PPPJQPWIXICWFT-UHFFFAOYSA-N 0 0 200.292 1.099 10 30 BDEERN N#CC1(N2C(=O)[C@@H]3C[C@@H]3C2=O)CCCCC1 ZINC000040365976 181029794 /nfs/dbraw/zinc/02/97/94/181029794.db2.gz XAADJKBWUHDZEA-DTORHVGOSA-N 0 0 218.256 1.218 10 30 BDEERN N#CCCn1ncn(-c2cccnc2)c1=S ZINC000020479451 181039883 /nfs/dbraw/zinc/03/98/83/181039883.db2.gz CQUOARWVLZABPV-UHFFFAOYSA-N 0 0 231.284 1.712 10 30 BDEERN N#CCCCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000100229280 181035960 /nfs/dbraw/zinc/03/59/60/181035960.db2.gz FYFDHUZBWVWFHR-AOOOYVTPSA-N 0 0 218.256 1.241 10 30 BDEERN N#CCCN(C(=O)c1sccc1N)C1CC1 ZINC000040346064 181037381 /nfs/dbraw/zinc/03/73/81/181037381.db2.gz QNVOAPYGTIGVQU-UHFFFAOYSA-N 0 0 235.312 1.849 10 30 BDEERN N#CCCN(Cc1cccnc1)C[C@@H]1CO1 ZINC000019813223 181037575 /nfs/dbraw/zinc/03/75/75/181037575.db2.gz KIMYIYHNUHRWSJ-GFCCVEGCSA-N 0 0 217.272 1.196 10 30 BDEERN N#CCOc1ccccc1N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000037517318 181044090 /nfs/dbraw/zinc/04/40/90/181044090.db2.gz GZUZXXVNRIQSMG-DTORHVGOSA-N 0 0 242.234 1.098 10 30 BDEERN CC(=O)/C(=C\N(C)C)c1cnc2ccccn12 ZINC000196114665 188535156 /nfs/dbraw/zinc/53/51/56/188535156.db2.gz OIPKIRGZIPXZRD-PKNBQFBNSA-N 0 0 229.283 1.826 10 30 BDEERN N#CCN(CC#N)c1cccc(F)c1[N+](=O)[O-] ZINC000054269289 181040467 /nfs/dbraw/zinc/04/04/67/181040467.db2.gz ORQKPWOGKGHQDG-UHFFFAOYSA-N 0 0 234.190 1.587 10 30 BDEERN N#CCc1nc(Cc2ccccn2)no1 ZINC000073641264 181049515 /nfs/dbraw/zinc/04/95/15/181049515.db2.gz CTPLANNXRDSPQL-UHFFFAOYSA-N 0 0 200.201 1.121 10 30 BDEERN N#CCc1nc2cc3c(cc2[nH]1)OCO3 ZINC000040538765 181049621 /nfs/dbraw/zinc/04/96/21/181049621.db2.gz TTWXHGAEAFTAPO-UHFFFAOYSA-N 0 0 201.185 1.358 10 30 BDEERN N#CCc1noc([C@H]2COc3ccccc3O2)n1 ZINC000073641309 181051232 /nfs/dbraw/zinc/05/12/32/181051232.db2.gz PDUJMJYMCIZXRZ-SNVBAGLBSA-N 0 0 243.222 1.648 10 30 BDEERN N#C[C@@H](NC[C@H]1CCCO1)c1cccc(O)c1 ZINC000037940092 181057238 /nfs/dbraw/zinc/05/72/38/181057238.db2.gz ZFHDYWNKLSNFDB-CHWSQXEVSA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@@H](C1CCCCC1)N1CCOCC1 ZINC000034797515 181054163 /nfs/dbraw/zinc/05/41/63/181054163.db2.gz YAFQGLVHJYKWFC-LBPRGKRZSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@@H](C(=O)N1CCC[C@@H](O)C1)c1ccccc1 ZINC000061614766 181054798 /nfs/dbraw/zinc/05/47/98/181054798.db2.gz LTDAXOGYLWAIBL-CHWSQXEVSA-N 0 0 244.294 1.277 10 30 BDEERN N#C[C@@H](N)CCOc1cc(F)cc(F)c1 ZINC000062451168 181055269 /nfs/dbraw/zinc/05/52/69/181055269.db2.gz IHZGWLYGCHZFGL-VIFPVBQESA-N 0 0 212.199 1.585 10 30 BDEERN N#C[C@@H](N)CCn1ccnc1-c1cccs1 ZINC000062440767 181055524 /nfs/dbraw/zinc/05/55/24/181055524.db2.gz MPNVWMUZXFAFPW-VIFPVBQESA-N 0 0 232.312 1.853 10 30 BDEERN N#C[C@H]([C@@H]1CCOC1)N1CCCCCC1 ZINC000038086152 181066883 /nfs/dbraw/zinc/06/68/83/181066883.db2.gz QBYZYGOQKYVJQJ-VXGBXAGGSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@H](N)COc1cc(Cl)ccc1[N+](=O)[O-] ZINC000051625643 181064884 /nfs/dbraw/zinc/06/48/84/181064884.db2.gz RCECSHCDECLSSA-ZETCQYMHSA-N 0 0 241.634 1.478 10 30 BDEERN N#C[C@H](N)CSc1ccc(F)c(F)c1 ZINC000045332991 181064888 /nfs/dbraw/zinc/06/48/88/181064888.db2.gz XZJVBBAXPHWPON-LURJTMIESA-N 0 0 214.240 1.908 10 30 BDEERN N#C[C@H](NCCO)c1ccc(F)cc1F ZINC000053707812 181065898 /nfs/dbraw/zinc/06/58/98/181065898.db2.gz QPWSYMRDIKNITH-JTQLQIEISA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@H](NN)c1cccc(Br)c1 ZINC000057517246 181065927 /nfs/dbraw/zinc/06/59/27/181065927.db2.gz VJWGPDZQPMDGPW-QMMMGPOBSA-N 0 0 226.077 1.477 10 30 BDEERN N#C[C@H](NCC(F)(F)F)[C@H]1CCOC1 ZINC000037970973 181066361 /nfs/dbraw/zinc/06/63/61/181066361.db2.gz MVBWYACYOJBKTL-BQBZGAKWSA-N 0 0 208.183 1.067 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1csnn1 ZINC000061892049 181059901 /nfs/dbraw/zinc/05/99/01/181059901.db2.gz NTXHSCJNEUAJHT-CBAPKCEASA-N 0 0 208.290 1.320 10 30 BDEERN N#Cc1c2ncccc2[nH]c1-n1ccnc1 ZINC000013490330 181073011 /nfs/dbraw/zinc/07/30/11/181073011.db2.gz AIHCKDOZTMTNQB-UHFFFAOYSA-N 0 0 209.212 1.620 10 30 BDEERN N#C[C@H]1CC(=O)N(CCCc2ccccc2)C1 ZINC000011894055 181067267 /nfs/dbraw/zinc/06/72/67/181067267.db2.gz JUKRPWZVICLLII-CYBMUJFWSA-N 0 0 228.295 1.991 10 30 BDEERN N#C[C@H]1CCCN1S(=O)(=O)c1cccs1 ZINC000057533901 181068679 /nfs/dbraw/zinc/06/86/79/181068679.db2.gz AJRCMFSWCXASIL-MRVPVSSYSA-N 0 0 242.325 1.425 10 30 BDEERN C#CCS(=O)(=O)Cc1cccc(Cl)c1 ZINC000075492638 188580241 /nfs/dbraw/zinc/58/02/41/188580241.db2.gz AXYGZYWPMNZLEY-UHFFFAOYSA-N 0 0 228.700 1.888 10 30 BDEERN C#Cc1cccc(N[C@H](C)C(=O)N(C)C)c1 ZINC000057335145 188581441 /nfs/dbraw/zinc/58/14/41/188581441.db2.gz XIOGVKZWDSUSLG-SNVBAGLBSA-N 0 0 216.284 1.557 10 30 BDEERN N#Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2CO)c[nH]1 ZINC000181307420 181083877 /nfs/dbraw/zinc/08/38/77/181083877.db2.gz SDBKCFZFQCWCOU-JOYOIKCWSA-N 0 0 247.298 1.167 10 30 BDEERN CN(C)c1nc(Cl)c(C=NN)s1 ZINC000308136406 354202220 /nfs/dbraw/zinc/20/22/20/354202220.db2.gz DORUCIZWMGCSBL-UHFFFAOYSA-N 0 0 204.686 1.155 10 30 BDEERN N#Cc1ccc(-c2cccc(CO)n2)nc1 ZINC000072204366 181094831 /nfs/dbraw/zinc/09/48/31/181094831.db2.gz JROQKGMQJIKXPF-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN N#Cc1cc([N+](=O)[O-])ncc1OC1CC1 ZINC000095735001 181093282 /nfs/dbraw/zinc/09/32/82/181093282.db2.gz BHQHKZMFUMETBE-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#Cc1ccc(CN2C(=O)CCCC2=O)c(F)c1 ZINC000035328215 181102648 /nfs/dbraw/zinc/10/26/48/181102648.db2.gz CNSBBKWBCGIWPH-UHFFFAOYSA-N 0 0 246.241 1.736 10 30 BDEERN N#Cc1ccc(NCCn2ccnn2)c(F)c1 ZINC000136309327 181122843 /nfs/dbraw/zinc/12/28/43/181122843.db2.gz BXFYPBJDXGHNFF-UHFFFAOYSA-N 0 0 231.234 1.401 10 30 BDEERN N#Cc1ccc(NCc2cn[nH]c2)c([N+](=O)[O-])c1 ZINC000038006517 181124288 /nfs/dbraw/zinc/12/42/88/181124288.db2.gz RDSUXFKUCXZEJW-UHFFFAOYSA-N 0 0 243.226 1.802 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCCC[C@H]2CO)nn1 ZINC000301909362 181124292 /nfs/dbraw/zinc/12/42/92/181124292.db2.gz BASBANVGKOJZEX-CMPLNLGQSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1ccc(NCc2ccncn2)cc1 ZINC000054788667 181124330 /nfs/dbraw/zinc/12/43/30/181124330.db2.gz JEJBRDLMCOOYAP-UHFFFAOYSA-N 0 0 210.240 1.960 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCCC[C@@H]2CO)nn1 ZINC000301909365 181124780 /nfs/dbraw/zinc/12/47/80/181124780.db2.gz BASBANVGKOJZEX-ZYHUDNBSSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000022212108 181125563 /nfs/dbraw/zinc/12/55/63/181125563.db2.gz WRVUOFKQONQHEI-LLVKDONJSA-N 0 0 236.296 1.157 10 30 BDEERN N#Cc1ncn(C[C@@H]2Cc3ccccc3O2)n1 ZINC000090877401 366193015 /nfs/dbraw/zinc/19/30/15/366193015.db2.gz ZHWFOVZEOMWXAC-JTQLQIEISA-N 0 0 226.239 1.153 10 30 BDEERN N#Cc1cccc(C(=O)N2CC[C@H](CCO)C2)c1 ZINC000123123406 181135648 /nfs/dbraw/zinc/13/56/48/181135648.db2.gz IELDBTGFOHQSCG-LLVKDONJSA-N 0 0 244.294 1.403 10 30 BDEERN C=CCNC(=S)N/N=C(\C)c1cccnc1 ZINC000005752395 166395589 /nfs/dbraw/zinc/39/55/89/166395589.db2.gz IZBNVOVKJPLERM-NTEUORMPSA-N 0 0 234.328 1.456 10 30 BDEERN N#Cc1ccccc1NC(=O)CCn1cccn1 ZINC000019847063 181148179 /nfs/dbraw/zinc/14/81/79/181148179.db2.gz RYQXVQANFQERJT-UHFFFAOYSA-N 0 0 240.266 1.784 10 30 BDEERN N#Cc1ccccc1NC(=S)NC(=O)C1CC1 ZINC000000503083 181148385 /nfs/dbraw/zinc/14/83/85/181148385.db2.gz NOXSSFRUGJUGDR-UHFFFAOYSA-N 0 0 245.307 1.781 10 30 BDEERN N#Cc1ccccc1N[C@@H]1CCS(=O)(=O)C1 ZINC000022172871 181148856 /nfs/dbraw/zinc/14/88/56/181148856.db2.gz MLYDPVOKSAPKJV-SNVBAGLBSA-N 0 0 236.296 1.157 10 30 BDEERN N#Cc1cccnc1Sc1nc[nH]n1 ZINC000019846576 181154178 /nfs/dbraw/zinc/15/41/78/181154178.db2.gz QDEOTBJAWDDTDT-UHFFFAOYSA-N 0 0 203.230 1.223 10 30 BDEERN N#Cc1ccnc(N2C[C@@H]3CCCC[C@H]3C2)n1 ZINC000310565370 181155404 /nfs/dbraw/zinc/15/54/04/181155404.db2.gz LMVKTBUSIBCSCJ-QWRGUYRKSA-N 0 0 228.299 1.975 10 30 BDEERN N#Cc1cnn2c1nc1c(c2Cl)CCC1 ZINC000071475598 181165466 /nfs/dbraw/zinc/16/54/66/181165466.db2.gz ZTORNWINRLRTDE-UHFFFAOYSA-N 0 0 218.647 1.743 10 30 BDEERN N#Cc1cnn(-c2ccccc2[N+](=O)[O-])c1 ZINC000066348780 181164641 /nfs/dbraw/zinc/16/46/41/181164641.db2.gz LDBSKTZVIXVCME-UHFFFAOYSA-N 0 0 214.184 1.652 10 30 BDEERN N#Cc1ncccc1Cn1ncc2ccc(N)cc21 ZINC000061659096 181170276 /nfs/dbraw/zinc/17/02/76/181170276.db2.gz BKKIFFFMVHYWOA-UHFFFAOYSA-N 0 0 249.277 1.933 10 30 BDEERN N#Cc1ncccc1N1CC(n2cccn2)C1 ZINC000377978852 181170681 /nfs/dbraw/zinc/17/06/81/181170681.db2.gz UMXJSLJVTLFOOW-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN N#Cc1nc(-n2ccnc2)ccc1[N+](=O)[O-] ZINC000236407742 181167636 /nfs/dbraw/zinc/16/76/36/181167636.db2.gz PBUGIEXTXXCRIJ-UHFFFAOYSA-N 0 0 215.172 1.047 10 30 BDEERN N#Cc1nc(NC2CC=CC2)ccc1[N+](=O)[O-] ZINC000236419998 181167843 /nfs/dbraw/zinc/16/78/43/181167843.db2.gz CBXURECLFNXUFH-UHFFFAOYSA-N 0 0 230.227 1.992 10 30 BDEERN N#Cc1ncn(-c2nncc3ccccc32)n1 ZINC000061191718 181176384 /nfs/dbraw/zinc/17/63/84/181176384.db2.gz MIOSYLSUHRFFIX-UHFFFAOYSA-N 0 0 222.211 1.082 10 30 BDEERN N#Cc1nnn(Cc2ccc(Cl)cc2)c1N ZINC000045921033 181178043 /nfs/dbraw/zinc/17/80/43/181178043.db2.gz PMPZSFXBQLSJOJ-UHFFFAOYSA-N 0 0 233.662 1.434 10 30 BDEERN N/C(=N\O)[C@H](C(=O)NC1CCC1)c1ccccc1 ZINC000061617477 181181476 /nfs/dbraw/zinc/18/14/76/181181476.db2.gz BGEYCEVRDJQPIR-LLVKDONJSA-N 0 0 247.298 1.185 10 30 BDEERN N/C(CCOCc1ccccc1Cl)=N\O ZINC000019435373 181182196 /nfs/dbraw/zinc/18/21/96/181182196.db2.gz KZDCCCDUNMBLLD-UHFFFAOYSA-N 0 0 228.679 1.993 10 30 BDEERN N/C(CCOCCOc1ccccc1)=N\O ZINC000019439847 181183131 /nfs/dbraw/zinc/18/31/31/181183131.db2.gz LOJNLLLVPCOWRW-UHFFFAOYSA-N 0 0 224.260 1.219 10 30 BDEERN CN(C1=CC(=O)CC1)[C@@H]1CCC[N@H+](C)C1 ZINC000160235383 355355347 /nfs/dbraw/zinc/35/53/47/355355347.db2.gz KHPPPXVVBIWJRA-LLVKDONJSA-N 0 0 208.305 1.259 10 30 BDEERN CC(=O)Nc1ccc(C#CC(C)(C)O)cc1 ZINC000005378353 355356895 /nfs/dbraw/zinc/35/68/95/355356895.db2.gz GXEGDTVGKQSXDS-UHFFFAOYSA-N 0 0 217.268 1.767 10 30 BDEERN C#CCNC(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1 ZINC000109080382 355850578 /nfs/dbraw/zinc/85/05/78/355850578.db2.gz YJTITYIIBIROIA-UWVGGRQHSA-N 0 0 235.233 1.818 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCCC[C@@H]2O)CCC1 ZINC000167195439 355968806 /nfs/dbraw/zinc/96/88/06/355968806.db2.gz LYHZDMTWYPYNLF-ZJUUUORDSA-N 0 0 222.288 1.100 10 30 BDEERN N#CC1(CN2CC(=O)N[C@@H]3CCCC[C@@H]32)CCC1 ZINC000333704149 134128501 /nfs/dbraw/zinc/12/85/01/134128501.db2.gz OQPCYECNNFTRKU-NEPJUHHUSA-N 0 0 247.342 1.423 10 30 BDEERN N#CC1(CN2CC(=O)N[C@@H]3CCCC[C@H]32)CCC1 ZINC000333704157 134128901 /nfs/dbraw/zinc/12/89/01/134128901.db2.gz OQPCYECNNFTRKU-VXGBXAGGSA-N 0 0 247.342 1.423 10 30 BDEERN N#CCCS(=O)(=O)N1CCC[C@@H]2CCC[C@@H]21 ZINC000336261724 134141576 /nfs/dbraw/zinc/14/15/76/134141576.db2.gz LSAPFDBXZBTAOE-QWRGUYRKSA-N 0 0 242.344 1.494 10 30 BDEERN CCc1cccc2c1C[C@H](C#N)OC2=O ZINC000125265128 538468330 /nfs/dbraw/zinc/46/83/30/538468330.db2.gz ADMFBXMFMUKSIX-SECBINFHSA-N 0 0 201.225 1.854 10 30 BDEERN CC(C)C(C)(C)C(=O)N1CCN(C)[C@@H](C#N)C1 ZINC000336413428 134146594 /nfs/dbraw/zinc/14/65/94/134146594.db2.gz HTMJJQMVPGVXJY-NSHDSACASA-N 0 0 237.347 1.335 10 30 BDEERN CC(C)(S)[C@@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000675061122 538487178 /nfs/dbraw/zinc/48/71/78/538487178.db2.gz YDTOKUGPXXZGEF-LURJTMIESA-N 0 0 216.262 1.081 10 30 BDEERN CC[C@@](C)(C#N)N1C(=O)c2ccccc2C1=O ZINC000040366048 356674495 /nfs/dbraw/zinc/67/44/95/356674495.db2.gz MPFVYWZBAGVSDS-ZDUSSCGKSA-N 0 0 228.251 1.975 10 30 BDEERN C#CCCC(=O)NCCn1ccnc1C(C)C ZINC000675075046 538508312 /nfs/dbraw/zinc/50/83/12/538508312.db2.gz FJMCCSLXYHDJOB-UHFFFAOYSA-N 0 0 233.315 1.536 10 30 BDEERN CCOC(=O)C#Cc1ccc(C)c(N)c1 ZINC000675078647 538516246 /nfs/dbraw/zinc/51/62/46/538516246.db2.gz HXTYJLJPCXKELZ-UHFFFAOYSA-N 0 0 203.241 1.492 10 30 BDEERN CCOC(=O)C#Cc1ccc(N)c(C)c1 ZINC000675079375 538517623 /nfs/dbraw/zinc/51/76/23/538517623.db2.gz YEBQEKGBUZNWCS-UHFFFAOYSA-N 0 0 203.241 1.492 10 30 BDEERN CCOC(=O)C#Cc1cc(F)c(N)c(F)c1 ZINC000675079146 538517731 /nfs/dbraw/zinc/51/77/31/538517731.db2.gz PXOVBXAAZQRJEJ-UHFFFAOYSA-N 0 0 225.194 1.462 10 30 BDEERN CC(C)(C)OC(=O)N1CC2(C1)OCC[C@@H]2C#N ZINC000675079284 538518049 /nfs/dbraw/zinc/51/80/49/538518049.db2.gz BUNXKTQZIMOGMW-SECBINFHSA-N 0 0 238.287 1.536 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@H]2C(=O)OCC ZINC000084324453 538530803 /nfs/dbraw/zinc/53/08/03/538530803.db2.gz DMBHPZBNUAHZFH-JFGNBEQYSA-N 0 0 228.288 1.666 10 30 BDEERN C#C[C@@H](NN)c1ccccc1Br ZINC000168263310 356701206 /nfs/dbraw/zinc/70/12/06/356701206.db2.gz PGGFRHSWYQQKGB-SECBINFHSA-N 0 0 225.089 1.587 10 30 BDEERN N/C(=N/O)Nc1c(F)cccc1Cl ZINC000160410909 356706897 /nfs/dbraw/zinc/70/68/97/356706897.db2.gz RHPQSAIUXNZZNH-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)c1cc(F)cc(F)c1 ZINC000087283438 538564793 /nfs/dbraw/zinc/56/47/93/538564793.db2.gz SUIXVTPZGLPJNI-KOLCDFICSA-N 0 0 228.194 1.752 10 30 BDEERN N#Cc1cccn1-c1ccc(Cl)nn1 ZINC000160461645 356984582 /nfs/dbraw/zinc/98/45/82/356984582.db2.gz ZCECLFTVJSMFOD-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN C=C(C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000223811609 357088781 /nfs/dbraw/zinc/08/87/81/357088781.db2.gz YUCZYZPINGKSGX-UHFFFAOYSA-N 0 0 219.240 1.972 10 30 BDEERN C[C@@H](O)[C@@H](C)O[C@]1(C#N)CS[C@H](C)C1 ZINC000300027650 357173142 /nfs/dbraw/zinc/17/31/42/357173142.db2.gz CUAFMHADJJRBGB-ZYUZMQFOSA-N 0 0 215.318 1.560 10 30 BDEERN C[C@H]1c2ccccc2O[C@H]1C(=O)NCC#N ZINC000117777388 134221603 /nfs/dbraw/zinc/22/16/03/134221603.db2.gz XINXILZHEUGWOI-GZMMTYOYSA-N 0 0 216.240 1.191 10 30 BDEERN CC(C)SCC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000610496570 357956275 /nfs/dbraw/zinc/95/62/75/357956275.db2.gz CYHANLOEKOPHQS-ZJUUUORDSA-N 0 0 226.345 1.936 10 30 BDEERN CCC[NH+]1CCN(c2ccc(C#N)cc2N)CC1 ZINC000035674195 358090105 /nfs/dbraw/zinc/09/01/05/358090105.db2.gz GXLDPPWTNNDTPZ-UHFFFAOYSA-N 0 0 244.342 1.672 10 30 BDEERN C#CCOc1ccc(CC(C)=O)c(F)c1 ZINC000584627916 358115594 /nfs/dbraw/zinc/11/55/94/358115594.db2.gz RAHOMAYHBPZFLO-UHFFFAOYSA-N 0 0 206.216 1.969 10 30 BDEERN CC(=O)/C=C(/C)NC(=O)c1cccs1 ZINC000584611551 358275914 /nfs/dbraw/zinc/27/59/14/358275914.db2.gz ILCPNVVWCYTDEG-SREVYHEPSA-N 0 0 209.270 1.971 10 30 BDEERN Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](O)C2)cc1 ZINC000584601049 358257438 /nfs/dbraw/zinc/25/74/38/358257438.db2.gz HNXBBMHDQMIUDD-AOOOYVTPSA-N 0 0 242.296 1.224 10 30 BDEERN C=CC[C@H](C)[C@@H](C1CC1)S(N)(=O)=O ZINC000584601736 358258659 /nfs/dbraw/zinc/25/86/59/358258659.db2.gz BTCFRCGFIUJZFT-CBAPKCEASA-N 0 0 203.307 1.266 10 30 BDEERN C[C@](O)(C#Cc1ccccn1)C1(C#N)CC1 ZINC000584603484 358262029 /nfs/dbraw/zinc/26/20/29/358262029.db2.gz YSJVZXRJCVCZOV-LBPRGKRZSA-N 0 0 212.252 1.488 10 30 BDEERN C=CCO[C@@](C)(CO)CCC[C@@H](C)C(=O)OC ZINC000584604920 358263733 /nfs/dbraw/zinc/26/37/33/358263733.db2.gz FZUXYRFBFSVWED-DGCLKSJQSA-N 0 0 244.331 1.919 10 30 BDEERN C=CC[C@H](CC(=O)C(F)(F)F)C(=O)OC ZINC000584606840 358266476 /nfs/dbraw/zinc/26/64/76/358266476.db2.gz BMTUIYPXUYDAOU-ZCFIWIBFSA-N 0 0 224.178 1.873 10 30 BDEERN COc1cccc(/C(C)=N/OC(C)=O)c1 ZINC000584609224 358270612 /nfs/dbraw/zinc/27/06/12/358270612.db2.gz AMKHMQMOBZBQER-XYOKQWHBSA-N 0 0 207.229 1.982 10 30 BDEERN CC(=O)/C=C/c1cccc(OCCO)c1 ZINC000584609572 358271224 /nfs/dbraw/zinc/27/12/24/358271224.db2.gz ITFXKZUVDQGTQW-AATRIKPKSA-N 0 0 206.241 1.660 10 30 BDEERN COC(=O)C(=O)/C=C/c1cccc(OC)c1 ZINC000584609990 358272047 /nfs/dbraw/zinc/27/20/47/358272047.db2.gz AFJHMGNFFAGXLZ-VOTSOKGWSA-N 0 0 220.224 1.451 10 30 BDEERN C=C(C#C/C=C/COC(C)=O)C(C)(C)O ZINC000584610171 358272522 /nfs/dbraw/zinc/27/25/22/358272522.db2.gz UKHFJFQGADMBSB-FNORWQNLSA-N 0 0 208.257 1.436 10 30 BDEERN Cc1ccc(C)n1-c1cc(CC#N)n(C)n1 ZINC000584619542 358286063 /nfs/dbraw/zinc/28/60/63/358286063.db2.gz UNXREUSRYBEKGE-UHFFFAOYSA-N 0 0 214.272 1.894 10 30 BDEERN N#CCS(=O)(=O)CCc1ccccc1 ZINC000584621503 358288373 /nfs/dbraw/zinc/28/83/73/358288373.db2.gz QGUNFDWUJFDRDQ-UHFFFAOYSA-N 0 0 209.270 1.167 10 30 BDEERN C#C[C@@H](CCC)S(=O)(=O)c1ccccn1 ZINC000584622359 358290135 /nfs/dbraw/zinc/29/01/35/358290135.db2.gz OBFAANFIGTXIQG-JTQLQIEISA-N 0 0 223.297 1.657 10 30 BDEERN CCC#C[C@@H](C)C(C(=O)OCC)C(=O)OCC ZINC000584651466 358306294 /nfs/dbraw/zinc/30/62/94/358306294.db2.gz WMKBUUPKXVOYMA-SNVBAGLBSA-N 0 0 240.299 1.778 10 30 BDEERN COc1cc(CC=O)ccc1OC[C@H]1CO1 ZINC000584652202 358306963 /nfs/dbraw/zinc/30/69/63/358306963.db2.gz DGWFLTKXYCESEP-SNVBAGLBSA-N 0 0 222.240 1.214 10 30 BDEERN COC(=O)[C@@H](N)C[C@@]1(C#N)C=Nc2ccccc21 ZINC000584652075 358307096 /nfs/dbraw/zinc/30/70/96/358307096.db2.gz FDBMGCSXUXAPQO-GXFFZTMASA-N 0 0 243.266 1.054 10 30 BDEERN CC=C=C(C=O)OC(=O)c1ccccc1 ZINC000584631749 358314207 /nfs/dbraw/zinc/31/42/07/358314207.db2.gz SNOUECIFUJRZSA-LLVKDONJSA-N 0 0 202.209 1.434 10 30 BDEERN COCNC(=O)CCCC#C[Si](C)(C)C ZINC000584639945 358325384 /nfs/dbraw/zinc/32/53/84/358325384.db2.gz PCAUGMIRJKUAOO-UHFFFAOYSA-N 0 0 227.380 1.758 10 30 BDEERN C=CCOCCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000173714691 134276574 /nfs/dbraw/zinc/27/65/74/134276574.db2.gz YPHITPKSNIOTNI-VXGBXAGGSA-N 0 0 241.331 1.605 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1Cc1ccnc(C#N)c1 ZINC000610993034 358424258 /nfs/dbraw/zinc/42/42/58/358424258.db2.gz AFPINVOSABMCIY-GHMZBOCLSA-N 0 0 231.299 1.562 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CCCC1)[C@@H]1CCCO1 ZINC000027880637 358440512 /nfs/dbraw/zinc/44/05/12/358440512.db2.gz WEGRVWQQPZWJDB-QWRGUYRKSA-N 0 0 236.315 1.754 10 30 BDEERN N#CCc1csc(C[C@@H]2CCOC2)n1 ZINC000169076998 358533583 /nfs/dbraw/zinc/53/35/83/358533583.db2.gz SWAIPGBCDWRRCS-QMMMGPOBSA-N 0 0 208.286 1.788 10 30 BDEERN C=C[C@](C)(CC)C(=O)NC[C@H]1CN(C)CCO1 ZINC000134994943 358814407 /nfs/dbraw/zinc/81/44/07/358814407.db2.gz TYVLYONZCCNRAD-WCQYABFASA-N 0 0 240.347 1.036 10 30 BDEERN N#Cc1ccc(N2C[C@@H]3CCC[C@@H]32)nn1 ZINC000611241528 359233015 /nfs/dbraw/zinc/23/30/15/359233015.db2.gz TXQRLJAKSMTRHL-WPRPVWTQSA-N 0 0 200.245 1.337 10 30 BDEERN CC(F)(F)C(=O)N1CCCC[C@@H]1C#N ZINC000306206163 359296447 /nfs/dbraw/zinc/29/64/47/359296447.db2.gz PRCIARMCQMBSCH-SSDOTTSWSA-N 0 0 202.204 1.546 10 30 BDEERN C[C@H](CS)CN1CCCN(C)C1=O ZINC000306218201 359335662 /nfs/dbraw/zinc/33/56/62/359335662.db2.gz DZUBUNXKMNWCTJ-QMMMGPOBSA-N 0 0 202.323 1.310 10 30 BDEERN C[C@@](N)(C#N)c1nc2ccccc2s1 ZINC000306288650 359522636 /nfs/dbraw/zinc/52/26/36/359522636.db2.gz NAMGLBYKTKOBEM-SNVBAGLBSA-N 0 0 203.270 1.994 10 30 BDEERN C[C@@H]1C[C@H](C)CN1C(=O)C#CBr ZINC000306264130 359486055 /nfs/dbraw/zinc/48/60/55/359486055.db2.gz ZTSPITVPMMUHFJ-JGVFFNPUSA-N 0 0 230.105 1.599 10 30 BDEERN CC1(C)C[C@@]1(C#N)NC(=O)C#CBr ZINC000306267234 359489294 /nfs/dbraw/zinc/48/92/94/359489294.db2.gz QFIUSRDNIPRRPZ-VIFPVBQESA-N 0 0 241.088 1.151 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)C#CBr)C1 ZINC000306355959 359682088 /nfs/dbraw/zinc/68/20/88/359682088.db2.gz SQYNTRJUCXKCML-HTQZYQBOSA-N 0 0 230.105 1.647 10 30 BDEERN C#C[C@H](C)Nc1nc(C)ncc1Br ZINC000306350659 359679029 /nfs/dbraw/zinc/67/90/29/359679029.db2.gz VYKAAFHCFSVGSU-LURJTMIESA-N 0 0 240.104 1.981 10 30 BDEERN NC(=S)NN=C1C[C@H]2CC[C@@H](C1)S2 ZINC000403695304 359773650 /nfs/dbraw/zinc/77/36/50/359773650.db2.gz OKLCTHFVZQBBLB-KNVOCYPGSA-N 0 0 215.347 1.234 10 30 BDEERN CC[C@H](S)C(=O)N1CCC[C@H](C)C1 ZINC000306433455 359940248 /nfs/dbraw/zinc/94/02/48/359940248.db2.gz WVNNWDNXHNGZOD-IUCAKERBSA-N 0 0 201.335 1.953 10 30 BDEERN C#CCON=c1[nH]cccc1Br ZINC000306473410 360094845 /nfs/dbraw/zinc/09/48/45/360094845.db2.gz DKPGZDKIAUDSCE-UHFFFAOYSA-N 0 0 227.061 1.821 10 30 BDEERN C#C[C@H](C)Nc1cnc(Br)cn1 ZINC000306471248 360097340 /nfs/dbraw/zinc/09/73/40/360097340.db2.gz RVJDAZZMCQVHFU-LURJTMIESA-N 0 0 226.077 1.673 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)n(C)n1 ZINC000090121408 360058230 /nfs/dbraw/zinc/05/82/30/360058230.db2.gz YDASCWMPCVVBHW-UWVGGRQHSA-N 0 0 232.287 1.151 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)no1 ZINC000090253643 360066834 /nfs/dbraw/zinc/06/68/34/360066834.db2.gz BTKSJCIRXZUVBG-RKDXNWHRSA-N 0 0 219.244 1.405 10 30 BDEERN Cc1nn(C)c(CC2(C=O)CC2)c1Cl ZINC000306461089 360069896 /nfs/dbraw/zinc/06/98/96/360069896.db2.gz FVXHMYOAOYROPI-UHFFFAOYSA-N 0 0 212.680 1.904 10 30 BDEERN C[C@H](S)C(=O)N[C@@H](C)[C@H]1CCCCO1 ZINC000306478171 360125171 /nfs/dbraw/zinc/12/51/71/360125171.db2.gz ZKWORQACVQMHFO-XHNCKOQMSA-N 0 0 217.334 1.379 10 30 BDEERN C[C@H]1CC(=O)C=C(Cc2cnn(C)c2)C1 ZINC000306522957 360365342 /nfs/dbraw/zinc/36/53/42/360365342.db2.gz QYWQEOXEVIRBNF-SECBINFHSA-N 0 0 204.273 1.888 10 30 BDEERN C[C@@H](S)C(=O)N1CCSC[C@H](C)C1 ZINC000306561970 360437726 /nfs/dbraw/zinc/43/77/26/360437726.db2.gz TYMFATMOIFVDKZ-HTQZYQBOSA-N 0 0 219.375 1.516 10 30 BDEERN C#CCN(C)c1c(F)cc(C=O)cc1F ZINC000130473453 360522105 /nfs/dbraw/zinc/52/21/05/360522105.db2.gz XIZRXPIKPDYWBB-UHFFFAOYSA-N 0 0 209.195 1.847 10 30 BDEERN C#CCN(C)c1nc(C)nc(Cl)c1C=O ZINC000130474558 360525065 /nfs/dbraw/zinc/52/50/65/360525065.db2.gz YPKBZLKSVSWGAK-UHFFFAOYSA-N 0 0 223.663 1.320 10 30 BDEERN FC1(C=Nn2c(=S)[nH][nH]c2=S)CC1 ZINC000379376147 360764743 /nfs/dbraw/zinc/76/47/43/360764743.db2.gz SASDTBQBFIUZDD-UHFFFAOYSA-N 0 0 218.282 1.192 10 30 BDEERN NC(=S)N/N=C/c1ccc2cccnc2c1 ZINC000012934971 181317088 /nfs/dbraw/zinc/31/70/88/181317088.db2.gz QGLCXQQVFSMEFY-VGOFMYFVSA-N 0 0 230.296 1.402 10 30 BDEERN C=C(C[N@@H+]1CCCSCC1)C(=O)[O-] ZINC000069907702 361001665 /nfs/dbraw/zinc/00/16/65/361001665.db2.gz LGEIQWVLVJNTIV-UHFFFAOYSA-N 0 0 201.291 1.066 10 30 BDEERN COC(=O)c1ccc(C#N)c(OC)c1F ZINC000238381451 360987602 /nfs/dbraw/zinc/98/76/02/360987602.db2.gz OETWGMXVVIMXEI-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN COc1ccnc(C#N)c1OC(F)(F)F ZINC000238382116 360987821 /nfs/dbraw/zinc/98/78/21/360987821.db2.gz IDVNFXYMYUCVEI-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cc(C=O)n1 ZINC000238527170 361139465 /nfs/dbraw/zinc/13/94/65/361139465.db2.gz XROVQKFGVMYCKE-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1cc(OC(F)(F)F)c(F)cn1 ZINC000238576666 361157336 /nfs/dbraw/zinc/15/73/36/361157336.db2.gz HUMFKYVZHLSFQQ-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1cnc(CO)c(OC(F)(F)F)c1 ZINC000238656139 361171641 /nfs/dbraw/zinc/17/16/41/361171641.db2.gz ALISUMBOWYMOQN-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN Cc1nc(S[C@H]2CCC[C@@H]2C#N)n[nH]1 ZINC000041062512 361243981 /nfs/dbraw/zinc/24/39/81/361243981.db2.gz IBNVDOXZWFAXDE-SFYZADRCSA-N 0 0 208.290 1.898 10 30 BDEERN N#CCc1c(=O)cc[nH]c1OC(F)(F)F ZINC000238728726 361372837 /nfs/dbraw/zinc/37/28/37/361372837.db2.gz GMMKQCNLKGSVEC-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN N#Cc1c(=O)cc[nH]c1OC(F)(F)F ZINC000238728713 361372877 /nfs/dbraw/zinc/37/28/77/361372877.db2.gz FSFHVEQWPGJTDP-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN NC1=C(C(=O)C(F)(F)F)[C@H]2CCC[C@H]12 ZINC000083235869 181336903 /nfs/dbraw/zinc/33/69/03/181336903.db2.gz LQYATRRNTIWTSD-WHFBIAKZSA-N 0 0 205.179 1.761 10 30 BDEERN O=CCCN1CCc2ccccc2C1=O ZINC000070531856 361530967 /nfs/dbraw/zinc/53/09/67/361530967.db2.gz OAEWTLOGCNZGKF-UHFFFAOYSA-N 0 0 203.241 1.274 10 30 BDEERN N/C(=N\O)NCc1ccc(Cl)s1 ZINC000070600905 361585570 /nfs/dbraw/zinc/58/55/70/361585570.db2.gz GOCSWOMNAJQNRR-UHFFFAOYSA-N 0 0 205.670 1.195 10 30 BDEERN CC(F)(F)CC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000328328873 363880965 /nfs/dbraw/zinc/88/09/65/363880965.db2.gz GWUNTWLSQQIPAO-HTQZYQBOSA-N 0 0 216.231 1.840 10 30 BDEERN C=C(F)C1(CC(=O)OC)CCOCC1 ZINC000725259530 541333596 /nfs/dbraw/zinc/33/35/96/541333596.db2.gz DEPQUAJHDACUHR-UHFFFAOYSA-N 0 0 202.225 1.830 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@@]2(Cl)C(=O)OC ZINC000233300104 541508740 /nfs/dbraw/zinc/50/87/40/541508740.db2.gz GWJTZPFPGQNBMI-IEBDPFPHSA-N 0 0 248.706 1.843 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCCC[C@@H]2OC ZINC000233967623 541510052 /nfs/dbraw/zinc/51/00/52/541510052.db2.gz ZUUQJDMELWZNMV-QXEWZRGKSA-N 0 0 214.261 1.276 10 30 BDEERN CC#CC[C@H](NN)[C@H]1SCCS[C@H]1C ZINC000253020874 368303589 /nfs/dbraw/zinc/30/35/89/368303589.db2.gz XOIMVHZLPGSYAX-GUBZILKMSA-N 0 0 230.402 1.469 10 30 BDEERN CS(=O)(=O)OCc1csc(Cl)n1 ZINC000117404687 370913897 /nfs/dbraw/zinc/91/38/97/370913897.db2.gz QXMRJBQIOZFCNN-UHFFFAOYSA-N 0 0 227.694 1.273 10 30 BDEERN N#Cc1cc2c([nH]c1=O)-c1ccccc1C2=O ZINC000616215042 369063112 /nfs/dbraw/zinc/06/31/12/369063112.db2.gz SCIDDIMBRRUOGL-UHFFFAOYSA-N 0 0 222.203 1.870 10 30 BDEERN CCCNC(=O)[C@H](C)N[C@@H]1CCCC[C@@H]1C#N ZINC000054826671 369100432 /nfs/dbraw/zinc/10/04/32/369100432.db2.gz JIAPQKTWOWYXEB-QJPTWQEYSA-N 0 0 237.347 1.573 10 30 BDEERN CCOC(=O)[C@H](C)N[C@H]1CCCC[C@@H]1C#N ZINC000054826772 369101167 /nfs/dbraw/zinc/10/11/67/369101167.db2.gz OJEGXPJXPRYTAR-AXFHLTTASA-N 0 0 224.304 1.610 10 30 BDEERN N#Cc1ccc(C2(O)CCOCC2)cc1 ZINC000108259284 369384073 /nfs/dbraw/zinc/38/40/73/369384073.db2.gz OOERBKAMHLPCGO-UHFFFAOYSA-N 0 0 203.241 1.556 10 30 BDEERN Cc1cc(C#N)nc(N2CCC3(CC3)C2)n1 ZINC000400432909 369349013 /nfs/dbraw/zinc/34/90/13/369349013.db2.gz FEMMEDGNUPVZPN-UHFFFAOYSA-N 0 0 214.272 1.647 10 30 BDEERN C[C@H]1CN(C(=O)c2ccc(C#N)cn2)C[C@H](C)O1 ZINC000107533196 369351271 /nfs/dbraw/zinc/35/12/71/369351271.db2.gz GXGQABYKLLAOPV-UWVGGRQHSA-N 0 0 245.282 1.203 10 30 BDEERN COCCN(CCC#N)C(=O)[C@H]1CCC[C@H]1C ZINC000230170756 369432025 /nfs/dbraw/zinc/43/20/25/369432025.db2.gz XHXYUTHXHLFVMA-NEPJUHHUSA-N 0 0 238.331 1.811 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)c1cscn1 ZINC000260024207 370966095 /nfs/dbraw/zinc/96/60/95/370966095.db2.gz VYARONGHGRVZSI-IUCAKERBSA-N 0 0 235.312 1.955 10 30 BDEERN C[C@H](N[C@H]1CCCC[C@H]1C#N)C(=O)N(C)C ZINC000251026513 369641529 /nfs/dbraw/zinc/64/15/29/369641529.db2.gz HEKKBTWSMGLIAC-DCAQKATOSA-N 0 0 223.320 1.135 10 30 BDEERN CCCCN(CC(N)=O)c1ccc(C#N)cc1N ZINC000042691354 168791244 /nfs/dbraw/zinc/79/12/44/168791244.db2.gz JCNFLDGVVYFKBR-UHFFFAOYSA-N 0 0 246.314 1.232 10 30 BDEERN CCC[C@H]1C[C@@H]1Nc1ccncc1C#N ZINC000390001590 371184708 /nfs/dbraw/zinc/18/47/08/371184708.db2.gz TVYFAVFYXWRTHF-CABZTGNLSA-N 0 0 201.273 1.976 10 30 BDEERN Cc1cc(N2CCO[C@H](C)C2)c(C#N)c(C)n1 ZINC000156540909 371446430 /nfs/dbraw/zinc/44/64/30/371446430.db2.gz BFDLLYMKRGQKDM-SNVBAGLBSA-N 0 0 231.299 1.795 10 30 BDEERN N#Cc1cccc(NCC2CC(O)C2)c1[N+](=O)[O-] ZINC000131197469 371568624 /nfs/dbraw/zinc/56/86/24/371568624.db2.gz LZYVKORGTIMCEV-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN C=C[C@@H](C)NC(=O)C(C)(C)Br ZINC000162866875 371871593 /nfs/dbraw/zinc/87/15/93/371871593.db2.gz QVSVJKRXVBVFKV-ZCFIWIBFSA-N 0 0 220.110 1.851 10 30 BDEERN C#CC(=O)c1ccc(Br)cn1 ZINC000133041140 371977437 /nfs/dbraw/zinc/97/74/37/371977437.db2.gz DRDBDLWLUSEGPL-UHFFFAOYSA-N 0 0 210.030 1.660 10 30 BDEERN C#CC(=O)[C@@H]1SCCS[C@@H]1CC ZINC000228080666 371986501 /nfs/dbraw/zinc/98/65/01/371986501.db2.gz CMWVOPWXDAKPTR-BDAKNGLRSA-N 0 0 200.328 1.816 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(Cl)ns1 ZINC000306549190 372033880 /nfs/dbraw/zinc/03/38/80/372033880.db2.gz GSHHZHJUKWHHEO-SCSAIBSYSA-N 0 0 215.665 1.438 10 30 BDEERN C#CC(=O)c1ccncc1Br ZINC000306561419 372037516 /nfs/dbraw/zinc/03/75/16/372037516.db2.gz BTVSVRGMOCXGSB-UHFFFAOYSA-N 0 0 210.030 1.660 10 30 BDEERN CC(C)(CS)CN1CCOCCC1=O ZINC000306306589 372009497 /nfs/dbraw/zinc/00/94/97/372009497.db2.gz FMHPPRKLVFOBOE-UHFFFAOYSA-N 0 0 217.334 1.191 10 30 BDEERN C=C([C@H](N)c1ncccn1)C(F)(F)F ZINC000306871480 372073458 /nfs/dbraw/zinc/07/34/58/372073458.db2.gz XJMOYKURZNVPNC-LURJTMIESA-N 0 0 203.167 1.595 10 30 BDEERN C#CC(C)(C)NC(=O)C1(Br)CCC1 ZINC000306926389 372079091 /nfs/dbraw/zinc/07/90/91/372079091.db2.gz PWCMMHKGWKNCQJ-UHFFFAOYSA-N 0 0 244.132 1.832 10 30 BDEERN C=CC[C@@H](C)NC(=O)C#CBr ZINC000307226094 372099606 /nfs/dbraw/zinc/09/96/06/372099606.db2.gz AETBFKDVYSFNPH-SSDOTTSWSA-N 0 0 216.078 1.423 10 30 BDEERN C#C[C@@H](NN)c1ncc(Cl)cc1Cl ZINC000229535791 372161165 /nfs/dbraw/zinc/16/11/65/372161165.db2.gz ABDLHPRGVQBVON-SSDOTTSWSA-N 0 0 216.071 1.526 10 30 BDEERN C=C[C@@H](NN)c1nscc1Br ZINC000404933849 372126780 /nfs/dbraw/zinc/12/67/80/372126780.db2.gz KFCLMOUGIKGYON-RXMQYKEDSA-N 0 0 234.122 1.596 10 30 BDEERN C#C[C@@H](CC)NC(=O)c1sccc1N ZINC000229858665 372201188 /nfs/dbraw/zinc/20/11/88/372201188.db2.gz MFMBVUGNCGYZBX-ZETCQYMHSA-N 0 0 208.286 1.472 10 30 BDEERN N#CC1(N2CCOCC2)CCSCC1 ZINC000039169560 372891222 /nfs/dbraw/zinc/89/12/22/372891222.db2.gz PVBFSLPYVZJDPI-UHFFFAOYSA-N 0 0 212.318 1.108 10 30 BDEERN O=C(C[C@@H](O)c1ccccc1Cl)NO ZINC000096931594 182012406 /nfs/dbraw/zinc/01/24/06/182012406.db2.gz QJSZYBJGKUZWKJ-MRVPVSSYSA-N 0 0 215.636 1.269 10 30 BDEERN C/C(=N\NC(=S)NC(C)C)c1ccco1 ZINC000013684391 205460328 /nfs/dbraw/zinc/46/03/28/205460328.db2.gz ROIKJQRMFJRDFP-XYOKQWHBSA-N 0 0 225.317 1.876 10 30 BDEERN Cc1nn([C@H](C)/C(N)=N/O)cc1Cl ZINC000070689519 374178876 /nfs/dbraw/zinc/17/88/76/374178876.db2.gz LBXRGCNPGAOAFE-RXMQYKEDSA-N 0 0 202.645 1.152 10 30 BDEERN N#Cc1csc([C@@H]2NC(=O)[C@H]3CCCCN32)c1 ZINC000175064982 374285568 /nfs/dbraw/zinc/28/55/68/374285568.db2.gz OTTSSZIHMPRQHQ-MWLCHTKSSA-N 0 0 247.323 1.603 10 30 BDEERN CON=C1CN(C(=O)OC(C)(C)C)C1 ZINC000042750141 374285723 /nfs/dbraw/zinc/28/57/23/374285723.db2.gz COYPYXYQNIZLIP-UHFFFAOYSA-N 0 0 200.238 1.240 10 30 BDEERN O=C(Nc1ccc(C#CCO)cc1)c1ccc[nH]1 ZINC000037548491 182353229 /nfs/dbraw/zinc/35/32/29/182353229.db2.gz XGROCMURSANQGU-UHFFFAOYSA-N 0 0 240.262 1.611 10 30 BDEERN O=C(Nc1ccccc1)/C(=N\O)NC1CC1 ZINC000005774419 182374916 /nfs/dbraw/zinc/37/49/16/182374916.db2.gz TWIQGQNUSKCQID-UHFFFAOYSA-N 0 0 219.244 1.165 10 30 BDEERN O=C([O-])[C@H](CS)CC1CC[NH2+]CC1 ZINC000013917932 182525721 /nfs/dbraw/zinc/52/57/21/182525721.db2.gz ZYVSJXROQJSTDA-QMMMGPOBSA-N 0 0 203.307 1.007 10 30 BDEERN OCCC#Cc1ccccc1OC[C@H]1CCOC1 ZINC000049689729 183042020 /nfs/dbraw/zinc/04/20/20/183042020.db2.gz HVLASMAJRLQQHB-ZDUSSCGKSA-N 0 0 246.306 1.836 10 30 BDEERN OCC#Cc1ccc(COC[C@@H]2CCCO2)cc1 ZINC000049621140 183031762 /nfs/dbraw/zinc/03/17/62/183031762.db2.gz JVPVKHXSUJCDHW-HNNXBMFYSA-N 0 0 246.306 1.726 10 30 BDEERN OCC#Cc1cc(F)ccc1O[C@H]1CCOC1 ZINC000070072532 183031811 /nfs/dbraw/zinc/03/18/11/183031811.db2.gz LRVFWRXRZDAFCQ-LBPRGKRZSA-N 0 0 236.242 1.337 10 30 BDEERN OCC#Cc1cccc(OC[C@H]2CCOC2)c1 ZINC000049689723 183033024 /nfs/dbraw/zinc/03/30/24/183033024.db2.gz ZGOSAWZPXLTHAS-ZDUSSCGKSA-N 0 0 232.279 1.446 10 30 BDEERN OCCNc1ncncc1C#Cc1ccccc1 ZINC000033966770 183080901 /nfs/dbraw/zinc/08/09/01/183080901.db2.gz NLQWRVVFRBUKMB-UHFFFAOYSA-N 0 0 239.278 1.281 10 30 BDEERN CCCN(CC(=O)OCC)[C@H](C#N)CC ZINC000050051932 169101607 /nfs/dbraw/zinc/10/16/07/169101607.db2.gz GKOYBQUZEHGVTP-JTQLQIEISA-N 0 0 212.293 1.564 10 30 BDEERN CCCN(CC#N)[C@H](C)C(=O)NC(C)(C)C ZINC000045092481 169091109 /nfs/dbraw/zinc/09/11/09/169091109.db2.gz MMLXHSTWMLVZEC-SNVBAGLBSA-N 0 0 225.336 1.525 10 30 BDEERN CCCN(CC(=O)N(C)C)[C@@H](C)CC#N ZINC000042422215 169092725 /nfs/dbraw/zinc/09/27/25/169092725.db2.gz DREYUZIEVSZSKC-JTQLQIEISA-N 0 0 211.309 1.089 10 30 BDEERN CCCN(CC(=O)OCC)[C@@H](C#N)CC ZINC000050051934 169101301 /nfs/dbraw/zinc/10/13/01/169101301.db2.gz GKOYBQUZEHGVTP-SNVBAGLBSA-N 0 0 212.293 1.564 10 30 BDEERN CCCN[C@@H](C#N)CCN1C[C@@H](C)O[C@@H](C)C1 ZINC000062368917 169273888 /nfs/dbraw/zinc/27/38/88/169273888.db2.gz ZAVDUUQOYDYXSW-FRRDWIJNSA-N 0 0 239.363 1.377 10 30 BDEERN CCC[C@@H](C)N(C)c1ccc(/C(N)=N/O)cn1 ZINC000036790738 169366548 /nfs/dbraw/zinc/36/65/48/169366548.db2.gz IXYBOJHTJOUYQI-SECBINFHSA-N 0 0 236.319 1.801 10 30 BDEERN C[C@H](C#N)N1CCCN(CC(F)(F)F)CC1 ZINC000181547017 134337496 /nfs/dbraw/zinc/33/74/96/134337496.db2.gz YITOUBZFFKKUKE-SECBINFHSA-N 0 0 235.253 1.468 10 30 BDEERN C[C@@H](C#N)N1CCC(c2cc[nH]n2)CC1 ZINC000181653557 134338145 /nfs/dbraw/zinc/33/81/45/134338145.db2.gz ILRLXXLZLYNNRZ-VIFPVBQESA-N 0 0 204.277 1.501 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2C/C(=N/O)[C@@H]1C2 ZINC000020286006 166657400 /nfs/dbraw/zinc/65/74/00/166657400.db2.gz ZQIXMWXWKOMFIM-NZYKURCKSA-N 0 0 226.276 1.846 10 30 BDEERN N#CCN1CCCN(c2ccccn2)CC1 ZINC000183778843 134354130 /nfs/dbraw/zinc/35/41/30/134354130.db2.gz PLPYNSTWBHZWPK-UHFFFAOYSA-N 0 0 216.288 1.117 10 30 BDEERN C#C[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000409431946 383822210 /nfs/dbraw/zinc/82/22/10/383822210.db2.gz MOHDYOSLNSCEBK-LLVKDONJSA-N 0 0 229.279 1.677 10 30 BDEERN C#CCCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000192344899 533012305 /nfs/dbraw/zinc/01/23/05/533012305.db2.gz MNKAPUSDMWRJMV-GHMZBOCLSA-N 0 0 209.289 1.426 10 30 BDEERN CCn1cnnc1[C@H]1CCCN(CC#N)C1 ZINC000407949364 383988859 /nfs/dbraw/zinc/98/88/59/383988859.db2.gz RLRNLOLOHUAQGI-JTQLQIEISA-N 0 0 219.292 1.001 10 30 BDEERN CC(C)(C)OC(=O)N[C@H](/C(N)=N/O)C1CC1 ZINC000068583804 383999182 /nfs/dbraw/zinc/99/91/82/383999182.db2.gz MIQKGBPSRXWZHV-ZETCQYMHSA-N 0 0 229.280 1.036 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)NCc2cccc(C#N)c2)O1 ZINC000127805622 383970437 /nfs/dbraw/zinc/97/04/37/383970437.db2.gz OHYDXIJRULCXCZ-GWCFXTLKSA-N 0 0 244.294 1.742 10 30 BDEERN CCc1ccc([C@@H]2CO[S@@](=O)O2)nc1 ZINC000090415584 384048237 /nfs/dbraw/zinc/04/82/37/384048237.db2.gz RLUBECZRQNXWLE-XPTSAGLGSA-N 0 0 213.258 1.311 10 30 BDEERN COC(=O)[C@H]1C(=O)C=C(Cl)CC1(C)C ZINC000072415998 384106314 /nfs/dbraw/zinc/10/63/14/384106314.db2.gz FWEJIHPHKPQNBK-MRVPVSSYSA-N 0 0 216.664 1.897 10 30 BDEERN COC(=O)c1ccc(C[C@@H](C)C=O)cc1 ZINC000039117792 384106626 /nfs/dbraw/zinc/10/66/26/384106626.db2.gz VTNYORASUKQLBF-SECBINFHSA-N 0 0 206.241 1.851 10 30 BDEERN COc1c(CC#N)ccc([N+](=O)[O-])c1C#N ZINC000575646008 384188951 /nfs/dbraw/zinc/18/89/51/384188951.db2.gz HEENPISAMHLOCB-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN C[C@H]1C[C@H](O)CN(c2cccc(F)c2C#N)C1 ZINC000335235682 384261816 /nfs/dbraw/zinc/26/18/16/384261816.db2.gz FUUIFGBBCNYRFQ-UWVGGRQHSA-N 0 0 234.274 1.904 10 30 BDEERN CC(C)[C@@H]1C[C@H](Nc2nccc(C#N)n2)CCO1 ZINC000295104963 384314312 /nfs/dbraw/zinc/31/43/12/384314312.db2.gz URFHTYOVICHRJU-PWSUYJOCSA-N 0 0 246.314 1.964 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235352404 384355860 /nfs/dbraw/zinc/35/58/60/384355860.db2.gz LJXLHEJZZRFCET-CBAPKCEASA-N 0 0 248.242 1.451 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1cccc(C#N)n1 ZINC000134558537 384356521 /nfs/dbraw/zinc/35/65/21/384356521.db2.gz KSJBZIGUCPROHD-WPRPVWTQSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@@H]1C[C@@](N)(C#N)CCN1C(=O)OC(C)(C)C ZINC000260760884 384389166 /nfs/dbraw/zinc/38/91/66/384389166.db2.gz NFTOGDOMEYGDLO-BXKDBHETSA-N 0 0 239.319 1.627 10 30 BDEERN Cc1cc(NCc2ccnn2C)c(C#N)c(C)n1 ZINC000157434589 384452168 /nfs/dbraw/zinc/45/21/68/384452168.db2.gz YFRWMBGLIFFIQS-UHFFFAOYSA-N 0 0 241.298 1.916 10 30 BDEERN C#CCSCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000154108312 384577697 /nfs/dbraw/zinc/57/76/97/384577697.db2.gz FILUUPCRNJHNIF-DTWKUNHWSA-N 0 0 212.318 1.060 10 30 BDEERN CCc1nnc(CN(CCC#N)CC2CC2)n1C ZINC000176254817 384592188 /nfs/dbraw/zinc/59/21/88/384592188.db2.gz JZXWFVNQKFTXNP-UHFFFAOYSA-N 0 0 247.346 1.503 10 30 BDEERN CC(=O)O[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000034146182 384657825 /nfs/dbraw/zinc/65/78/25/384657825.db2.gz QLJQZNQAUINIDB-LLVKDONJSA-N 0 0 219.196 1.543 10 30 BDEERN N#Cc1cc(F)ccc1N1CC(n2cccn2)C1 ZINC000363659305 384659888 /nfs/dbraw/zinc/65/98/88/384659888.db2.gz HMZFTCXXXYZPQM-UHFFFAOYSA-N 0 0 242.257 1.955 10 30 BDEERN N#CCCCN1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O ZINC000408044319 384749149 /nfs/dbraw/zinc/74/91/49/384749149.db2.gz UJZSOOOXXPZSTF-XQQFMLRXSA-N 0 0 238.331 1.152 10 30 BDEERN CCOc1c(OC)ccc(N)c1CC#N ZINC000575718432 384886286 /nfs/dbraw/zinc/88/62/86/384886286.db2.gz SQFQROAPFKUKRC-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN CCOc1cccc2c(=O)ccn(CC#N)c12 ZINC000072237141 384842816 /nfs/dbraw/zinc/84/28/16/384842816.db2.gz XYADBKDEZVMPAG-UHFFFAOYSA-N 0 0 228.251 1.924 10 30 BDEERN N#CCc1c(N)ccc(N)c1Br ZINC000575722371 384898624 /nfs/dbraw/zinc/89/86/24/384898624.db2.gz JERSJSWXBHHMBX-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN CC[C@H](CC#N)NC(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000183900587 384968521 /nfs/dbraw/zinc/96/85/21/384968521.db2.gz UQERRQJQPSATDK-CKYFFXLPSA-N 0 0 238.331 1.998 10 30 BDEERN C=CC[C@H](CO)Nc1nc(C)ccc1C#N ZINC000302123848 384961885 /nfs/dbraw/zinc/96/18/85/384961885.db2.gz HLZKDSXRLMULEO-LLVKDONJSA-N 0 0 217.272 1.611 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@@]1(OCC)CCOC1 ZINC000401656085 385147968 /nfs/dbraw/zinc/14/79/68/385147968.db2.gz SBLYXGINRVWCQS-CMPLNLGQSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@H](CNc1ccc(C#N)cn1)[S@@](C)=O ZINC000135514350 385165640 /nfs/dbraw/zinc/16/56/40/385165640.db2.gz RKUOIRKZBRFJFX-GLEZIHRCSA-N 0 0 223.301 1.132 10 30 BDEERN C[C@@H]1C[C@@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000167516071 385181156 /nfs/dbraw/zinc/18/11/56/385181156.db2.gz WGPYJIJWJSHGAD-SVRRBLITSA-N 0 0 218.216 1.682 10 30 BDEERN C[C@]1(C(=O)N[C@H]2CCC[C@H]2C#N)CCCOC1 ZINC000408168895 385596916 /nfs/dbraw/zinc/59/69/16/385596916.db2.gz MVWFPEUMUYCSSF-GVXVVHGQSA-N 0 0 236.315 1.612 10 30 BDEERN CC(C)(C)n1nnc(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000593992276 385591837 /nfs/dbraw/zinc/59/18/37/385591837.db2.gz BAHWAOYUEJYYMT-VHSXEESVSA-N 0 0 248.334 1.210 10 30 BDEERN CC#CCN1CCN([C@@H](C)c2nc(C)no2)CC1 ZINC000119192330 385622051 /nfs/dbraw/zinc/62/20/51/385622051.db2.gz WHWQAXVWPPYGSG-NSHDSACASA-N 0 0 248.330 1.080 10 30 BDEERN Cc1nc(CN[C@H]2CCC[C@H]2C#N)no1 ZINC000231804788 385650720 /nfs/dbraw/zinc/65/07/20/385650720.db2.gz RVEIOEZIUDLASO-IUCAKERBSA-N 0 0 206.249 1.160 10 30 BDEERN CN(CC1CCCCC1)S(=O)(=O)CCC#N ZINC000408193916 385680647 /nfs/dbraw/zinc/68/06/47/385680647.db2.gz UWPUQAGVPWSBON-UHFFFAOYSA-N 0 0 244.360 1.742 10 30 BDEERN Cc1ccc(C=NN2CN=NC2=S)s1 ZINC000254382009 385691398 /nfs/dbraw/zinc/69/13/98/385691398.db2.gz NWUUSRSRQMEAFG-UHFFFAOYSA-N 0 0 224.314 1.819 10 30 BDEERN CC(C)N(C)C(=O)[C@H](C)N[C@H]1CCC[C@@H]1C#N ZINC000408462959 385748324 /nfs/dbraw/zinc/74/83/24/385748324.db2.gz BDHPRGFMPNXFEE-TUAOUCFPSA-N 0 0 237.347 1.524 10 30 BDEERN COC(=O)c1cc(C#N)c(OC)c(OC)c1 ZINC000258124418 385776934 /nfs/dbraw/zinc/77/69/34/385776934.db2.gz ILSOTCXYRRJUCS-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN C[C@@H]1CC[C@H](NS(=O)(=O)CCC#N)[C@H](C)C1 ZINC000408458591 385718972 /nfs/dbraw/zinc/71/89/72/385718972.db2.gz UNFCXGCPRGPNLT-MXWKQRLJSA-N 0 0 244.360 1.644 10 30 BDEERN N#CCc1c[nH]c(=O)c(C(F)(F)F)c1 ZINC000307127914 385929148 /nfs/dbraw/zinc/92/91/48/385929148.db2.gz NZOKYHNBVGEYOR-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN COc1c(CN2CCC(C#N)CC2)c(C)nn1C ZINC000123732661 385913302 /nfs/dbraw/zinc/91/33/02/385913302.db2.gz LRJIMWLLEPHKRJ-UHFFFAOYSA-N 0 0 248.330 1.473 10 30 BDEERN C[C@H](C#N)CNC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000182577365 385876933 /nfs/dbraw/zinc/87/69/33/385876933.db2.gz JXCNEGUPWFSIHZ-UTLUCORTSA-N 0 0 225.292 1.013 10 30 BDEERN COc1ccnc(C#N)c1Br ZINC000260654164 385928471 /nfs/dbraw/zinc/92/84/71/385928471.db2.gz VDADAMZAKWBPPE-UHFFFAOYSA-N 0 0 213.034 1.724 10 30 BDEERN COC[C@H](C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408331980 386093850 /nfs/dbraw/zinc/09/38/50/386093850.db2.gz TVXPWZMZALPTRM-GUBZILKMSA-N 0 0 210.277 1.077 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc[nH]c1=O ZINC000408331555 386099001 /nfs/dbraw/zinc/09/90/01/386099001.db2.gz RKYSXPVKFQMNHM-PSASIEDQSA-N 0 0 231.255 1.209 10 30 BDEERN N#CCNC(=O)c1ccsc1Br ZINC000575576284 386193577 /nfs/dbraw/zinc/19/35/77/386193577.db2.gz RFIMVOGTJUNLGL-UHFFFAOYSA-N 0 0 245.101 1.764 10 30 BDEERN Cc1cnc(CN[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000061321030 386460824 /nfs/dbraw/zinc/46/08/24/386460824.db2.gz YNAFHXZYEUVVRS-ZYHUDNBSSA-N 0 0 216.288 1.567 10 30 BDEERN NC(=NO)c1nccc2c(F)ccc(F)c21 ZINC000521401688 386461144 /nfs/dbraw/zinc/46/11/44/386461144.db2.gz ZZYGXUICAXVPGY-UHFFFAOYSA-N 0 0 223.182 1.608 10 30 BDEERN CCCCS(=O)(=O)N[C@H]1CCC[C@@H]1C#N ZINC000061889500 386552575 /nfs/dbraw/zinc/55/25/75/386552575.db2.gz GLCALODMBWXAPZ-ZJUUUORDSA-N 0 0 230.333 1.398 10 30 BDEERN COC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1F ZINC000575344704 386709957 /nfs/dbraw/zinc/70/99/57/386709957.db2.gz QHZJCIPFYAJDGV-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN COC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1F ZINC000575344673 386710083 /nfs/dbraw/zinc/71/00/83/386710083.db2.gz FPAKFIPKYHSEAY-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN C[C@@H](NCC#N)c1ccc2c(c1)OCCO2 ZINC000192504239 386775853 /nfs/dbraw/zinc/77/58/53/386775853.db2.gz OGWXSNYIGXSDOA-SECBINFHSA-N 0 0 218.256 1.632 10 30 BDEERN COC(=O)c1ccc(OC(F)(F)F)c(C#N)n1 ZINC000575374285 386786784 /nfs/dbraw/zinc/78/67/84/386786784.db2.gz IWXLPWPWWJBVOB-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1cnc(OC(F)(F)F)c(C#N)c1 ZINC000575374415 386787464 /nfs/dbraw/zinc/78/74/64/386787464.db2.gz YXKIJVATGNIJAO-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(OC(F)(F)F)cn1 ZINC000575375867 386802400 /nfs/dbraw/zinc/80/24/00/386802400.db2.gz RXAVGGLSNLVYQG-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#CCc1ccnc([N+](=O)[O-])c1OC(F)(F)F ZINC000575375652 386802509 /nfs/dbraw/zinc/80/25/09/386802509.db2.gz HDYUTXSJBZYVOL-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)Nc1ccncn1 ZINC000408445580 386803032 /nfs/dbraw/zinc/80/30/32/386803032.db2.gz YNISZOUTAAEUCK-DTWKUNHWSA-N 0 0 231.259 1.290 10 30 BDEERN N#CCc1cncc(OC(F)(F)F)c1[N+](=O)[O-] ZINC000575375907 386803942 /nfs/dbraw/zinc/80/39/42/386803942.db2.gz XUALPDAHKXXHMY-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CCOC(=O)Cc1c(C#N)cc(CO)cc1CC ZINC000575386234 386947079 /nfs/dbraw/zinc/94/70/79/386947079.db2.gz GFOCDFHZQWJQTM-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN COC(=O)Cc1cc(O)cc(C#N)c1C(F)F ZINC000575387393 386947476 /nfs/dbraw/zinc/94/74/76/386947476.db2.gz DXDDREOOOPOKBN-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN COC(=O)c1c(O)ccc(OC(F)F)c1C#N ZINC000575385757 386947685 /nfs/dbraw/zinc/94/76/85/386947685.db2.gz IZCQEWMTRZXXJC-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(CO)c(CC)c1 ZINC000575386229 386945668 /nfs/dbraw/zinc/94/56/68/386945668.db2.gz FHOPRCHHFJKCQU-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCc1cc([N+](=O)[O-])c(C(=O)OC)cc1C#N ZINC000575389100 386952976 /nfs/dbraw/zinc/95/29/76/386952976.db2.gz XOGXOOXZSNGGOK-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1C#N ZINC000575390438 386953153 /nfs/dbraw/zinc/95/31/53/386953153.db2.gz LXCRTJSMRSXPOC-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCc1cc(C#N)c([N+](=O)[O-])c(CC(=O)OC)c1 ZINC000575388992 386953357 /nfs/dbraw/zinc/95/33/57/386953357.db2.gz PEEPAAIKEVNPDL-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)c1cc(C#N)c([N+](=O)[O-])c(C=O)c1 ZINC000575391261 386958608 /nfs/dbraw/zinc/95/86/08/386958608.db2.gz RHXFHJCHZWTEOY-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN COC(=O)c1c(C=O)c(C#N)ccc1[N+](=O)[O-] ZINC000575391298 386958701 /nfs/dbraw/zinc/95/87/01/386958701.db2.gz SWQNJKWVNKDNHK-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1cc(F)c(OC)cc1C#N ZINC000575390510 386959758 /nfs/dbraw/zinc/95/97/58/386959758.db2.gz RGRITLLYCZSCTB-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN COC(=O)c1cc(C#N)c([N+](=O)[O-])cc1C=O ZINC000575390876 386961071 /nfs/dbraw/zinc/96/10/71/386961071.db2.gz HXUWVMXZZXVLEP-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(C=O)c1[N+](=O)[O-] ZINC000575391608 386961515 /nfs/dbraw/zinc/96/15/15/386961515.db2.gz XJENXBOHTGRGLJ-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1c(C)ccc(C#N)c1CO ZINC000575391171 386961689 /nfs/dbraw/zinc/96/16/89/386961689.db2.gz QDZJDTRLYNXKIQ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1ccc(CO)c(C#N)c1C ZINC000575391146 386962210 /nfs/dbraw/zinc/96/22/10/386962210.db2.gz MWSYXSYMBUSYFZ-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1cc(C=O)c(C#N)cc1OC ZINC000575392465 386962408 /nfs/dbraw/zinc/96/24/08/386962408.db2.gz GOJGFPMGKSFCEX-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(C=O)c1OC ZINC000575392447 386966391 /nfs/dbraw/zinc/96/63/91/386966391.db2.gz CWAWRGHAUFOJNW-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN COC(=O)c1cc(C#N)cc(OC)c1[N+](=O)[O-] ZINC000575393843 386991890 /nfs/dbraw/zinc/99/18/90/386991890.db2.gz XJNCOSVBDRWADY-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN COC(=O)c1cc(OC)c(C#N)cc1[N+](=O)[O-] ZINC000575393839 386992496 /nfs/dbraw/zinc/99/24/96/386992496.db2.gz WZUNWURYCRLESS-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1C ZINC000575394619 386998194 /nfs/dbraw/zinc/99/81/94/386998194.db2.gz NOBZGMBKAJQRIC-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)c([N+](=O)[O-])c1 ZINC000575394621 386999038 /nfs/dbraw/zinc/99/90/38/386999038.db2.gz NUABIQDVIJKXKF-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN C[C@@H]1COCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575461264 387030459 /nfs/dbraw/zinc/03/04/59/387030459.db2.gz SBWWVUBUKYGDIP-SKDRFNHKSA-N 0 0 240.303 1.830 10 30 BDEERN C=C(Cl)Cn1nc(N)nc1Br ZINC000575458939 387033450 /nfs/dbraw/zinc/03/34/50/387033450.db2.gz ZTARAMJERHNEEE-UHFFFAOYSA-N 0 0 237.488 1.206 10 30 BDEERN CC(=O)/C=C1/CCCS(=O)(=O)CC1 ZINC000575454630 387026008 /nfs/dbraw/zinc/02/60/08/387026008.db2.gz NEPAZNMRYSDKEJ-CLFYSBASSA-N 0 0 202.275 1.101 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCC(=O)N1CCCCC1 ZINC000228815444 387121926 /nfs/dbraw/zinc/12/19/26/387121926.db2.gz GAUNPACVKLFRGA-RYUDHWBXSA-N 0 0 235.331 1.281 10 30 BDEERN C[C@H](C#N)C(=O)c1c(Br)cnn1C ZINC000575481026 387166960 /nfs/dbraw/zinc/16/69/60/387166960.db2.gz CCAMQQLTYNNUSD-RXMQYKEDSA-N 0 0 242.076 1.525 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N1CCO[C@@H](C#N)C1 ZINC000230171776 387240295 /nfs/dbraw/zinc/24/02/95/387240295.db2.gz LWSPXKKXFMUUFE-OUAUKWLOSA-N 0 0 222.288 1.174 10 30 BDEERN C#CCC(=O)c1c(Br)cnn1C ZINC000575484431 387199561 /nfs/dbraw/zinc/19/95/61/387199561.db2.gz VETDFHUTBADBBN-UHFFFAOYSA-N 0 0 227.061 1.389 10 30 BDEERN COC(=O)c1cc(C2CC2)n(CC#N)n1 ZINC000575602274 387371395 /nfs/dbraw/zinc/37/13/95/387371395.db2.gz JLUCZHHVTUUFQB-UHFFFAOYSA-N 0 0 205.217 1.071 10 30 BDEERN CN(C)C(=O)C(=O)/C=C/C#Cc1ccccc1 ZINC000575602739 387372492 /nfs/dbraw/zinc/37/24/92/387372492.db2.gz UOODURWDXVSKNJ-YRNVUSSQSA-N 0 0 227.263 1.252 10 30 BDEERN CCOc1c(C#N)c(OC)ccc1OC ZINC000575671619 387336456 /nfs/dbraw/zinc/33/64/56/387336456.db2.gz NDXIVFOJHPUKJU-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN COc1cc([N+](=O)[O-])cc(OC)c1CC#N ZINC000575672610 387340112 /nfs/dbraw/zinc/34/01/12/387340112.db2.gz BJCRANRWWGSFST-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN C#C[C@@H](NC)c1ncsc1Br ZINC000575501005 387349918 /nfs/dbraw/zinc/34/99/18/387349918.db2.gz RZYSCAKXQVDKFY-RXMQYKEDSA-N 0 0 231.118 1.799 10 30 BDEERN COc1cc(CC#N)cc(N)c1[N+](=O)[O-] ZINC000575716705 387433412 /nfs/dbraw/zinc/43/34/12/387433412.db2.gz JSAQMYVQVVDQJY-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)c(Br)c(N)c1 ZINC000575723234 387445927 /nfs/dbraw/zinc/44/59/27/387445927.db2.gz RHKPALLXOQDIMW-UHFFFAOYSA-N 0 0 226.077 1.680 10 30 BDEERN N#Cc1c(N)ccc(N)c1C(F)(F)F ZINC000575723417 387445978 /nfs/dbraw/zinc/44/59/78/387445978.db2.gz UBTIJDGKTIDYTI-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN N#CCc1ccc(N)c(OC(F)F)c1N ZINC000575723034 387446555 /nfs/dbraw/zinc/44/65/55/387446555.db2.gz MSPIMEZVQATWLB-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN C=C(Cl)CN1C[C@@H](C)C(=O)[C@@H](C)C1 ZINC000575526030 387538541 /nfs/dbraw/zinc/53/85/41/387538541.db2.gz OWQBNUHCICNLQG-OCAPTIKFSA-N 0 0 201.697 1.896 10 30 BDEERN CC(C)(C)OC(=O)NCC[C@H](C#N)NC1CC1 ZINC000226215086 387549334 /nfs/dbraw/zinc/54/93/34/387549334.db2.gz KUUDVUGRQJDQMY-SNVBAGLBSA-N 0 0 239.319 1.545 10 30 BDEERN C[C@H](S)C(=O)N1CC[C@H](C)[C@H](C)C1 ZINC000300211824 387649613 /nfs/dbraw/zinc/64/96/13/387649613.db2.gz IQEBPAQIPWUHAH-YIZRAAEISA-N 0 0 201.335 1.809 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCCC[C@H]1C ZINC000300212131 387650965 /nfs/dbraw/zinc/65/09/65/387650965.db2.gz VOOSEYNNJNTWFQ-VGMNWLOBSA-N 0 0 201.335 2.000 10 30 BDEERN C#C[C@H](CC)Nc1ccc(Br)nn1 ZINC000575561887 387701480 /nfs/dbraw/zinc/70/14/80/387701480.db2.gz WPHPUKZGEODDHS-SSDOTTSWSA-N 0 0 240.104 1.485 10 30 BDEERN Cc1c(C#N)cc(CC#N)cc1[N+](=O)[O-] ZINC000575648213 387893122 /nfs/dbraw/zinc/89/31/22/387893122.db2.gz KTPBDYDGXFXJRB-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN COc1cc(CC#N)cc(C#N)c1[N+](=O)[O-] ZINC000575645290 387880592 /nfs/dbraw/zinc/88/05/92/387880592.db2.gz DXDASPFVCRRPFS-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#CCc1cc(F)c(C#N)c([N+](=O)[O-])c1 ZINC000575646527 387882633 /nfs/dbraw/zinc/88/26/33/387882633.db2.gz JTCFDPRSSCYVOR-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN CC(O)=C1C=C(Br)N=CC1=O ZINC000306389291 388003550 /nfs/dbraw/zinc/00/35/50/388003550.db2.gz QQGRNZHGXNIQOZ-SNAWJCMRSA-N 0 0 216.034 1.708 10 30 BDEERN N#CC1(C(=O)N2CCO[C@H]3CCCC[C@@H]32)CCC1 ZINC000083795229 388062466 /nfs/dbraw/zinc/06/24/66/388062466.db2.gz PMFMQSCKZWGTJU-RYUDHWBXSA-N 0 0 248.326 1.850 10 30 BDEERN NC(=NO)c1nccc2c(F)c(F)ccc21 ZINC000521401029 256516942 /nfs/dbraw/zinc/51/69/42/256516942.db2.gz IZXDHPIXYZWUOL-UHFFFAOYSA-N 0 0 223.182 1.608 10 30 BDEERN CCS(=O)(=O)N(C)C1(C#N)CCCC1 ZINC000057497874 388361909 /nfs/dbraw/zinc/36/19/09/388361909.db2.gz GUPVIMMQUSTRLQ-UHFFFAOYSA-N 0 0 216.306 1.104 10 30 BDEERN C[C@H]1CCC[C@H]1C(=O)N1CCN(CC#N)CC1 ZINC000230173422 388362573 /nfs/dbraw/zinc/36/25/73/388362573.db2.gz ZBUFZOVNOVLRBZ-NWDGAFQWSA-N 0 0 235.331 1.090 10 30 BDEERN CCOC(=O)CN1C[C@@H](C)C(=NO)C[C@@H]1C ZINC000254849670 388378226 /nfs/dbraw/zinc/37/82/26/388378226.db2.gz RBDFMWNZVNGHMH-BDAKNGLRSA-N 0 0 228.292 1.110 10 30 BDEERN Cc1c(CNCC(C)(C)C#N)cnn1C ZINC000164678540 388395774 /nfs/dbraw/zinc/39/57/74/388395774.db2.gz LOCZSVPIYOPMSW-UHFFFAOYSA-N 0 0 206.293 1.368 10 30 BDEERN C=C[C@@H](O)[C@H](O)/C=C/C#CC#C/C=C/C ZINC000140098170 388402291 /nfs/dbraw/zinc/40/22/91/388402291.db2.gz JBNSKDKKTWMOEL-CPXWVNOLSA-N 0 0 202.253 1.033 10 30 BDEERN CO/N=C(\C(=O)OC)c1ccccc1C ZINC000034274843 388449264 /nfs/dbraw/zinc/44/92/64/388449264.db2.gz YCINJZQUXAFTQD-BENRWUELSA-N 0 0 207.229 1.519 10 30 BDEERN COC(=O)Cc1cc(C(F)F)cc(C#N)c1O ZINC000575387670 388465208 /nfs/dbraw/zinc/46/52/08/388465208.db2.gz KYXSYSLAMUAVDB-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN COC(=O)c1c(C#N)c(CO)ccc1C(F)F ZINC000575388161 388467755 /nfs/dbraw/zinc/46/77/55/388467755.db2.gz ZSNZHIQDZPQLSW-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COCCN(CC#N)C(=O)[C@@H]1CCC[C@H]1C ZINC000316562907 388417699 /nfs/dbraw/zinc/41/76/99/388417699.db2.gz GEFNWOVFJQXBJH-GHMZBOCLSA-N 0 0 224.304 1.421 10 30 BDEERN CC(C)(C)[C@@H](O)CNc1ccc(C#N)nn1 ZINC000301893891 388616101 /nfs/dbraw/zinc/61/61/01/388616101.db2.gz ATSCAYVCYJTVDW-VIFPVBQESA-N 0 0 220.276 1.167 10 30 BDEERN Cc1cnc(C(=O)N[C@@H]2CCC[C@H]2C#N)cn1 ZINC000225122974 388583041 /nfs/dbraw/zinc/58/30/41/388583041.db2.gz FIKRGRAQSFWIKT-VHSXEESVSA-N 0 0 230.271 1.207 10 30 BDEERN CC1CC(C#N)(C(=O)N2CCn3ccnc3C2)C1 ZINC000125804099 388677702 /nfs/dbraw/zinc/67/77/02/388677702.db2.gz YCMIERZIXABPLU-UHFFFAOYSA-N 0 0 244.298 1.165 10 30 BDEERN Cc1c(C#N)nc(N)nc1-c1ccco1 ZINC000114865895 388685595 /nfs/dbraw/zinc/68/55/95/388685595.db2.gz PLEPHXWCJVZJQE-UHFFFAOYSA-N 0 0 200.201 1.499 10 30 BDEERN N#Cc1nccnc1N1CCN2CCCC[C@H]2C1 ZINC000252666955 388657737 /nfs/dbraw/zinc/65/77/37/388657737.db2.gz DGPVJAJGZVPLQE-NSHDSACASA-N 0 0 243.314 1.023 10 30 BDEERN CO[C@]1(C(=O)Nc2cccc(C#N)c2)CCOC1 ZINC000276410323 388739998 /nfs/dbraw/zinc/73/99/98/388739998.db2.gz IMIGBJPGOOFEFV-CYBMUJFWSA-N 0 0 246.266 1.302 10 30 BDEERN N#Cc1cccc(N[C@H]2CCC[C@H]2O)n1 ZINC000270053411 388788547 /nfs/dbraw/zinc/78/85/47/388788547.db2.gz MVVJIAXAMCUASU-VHSXEESVSA-N 0 0 203.245 1.279 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCCSCC1 ZINC000575465080 388834498 /nfs/dbraw/zinc/83/44/98/388834498.db2.gz CUBWUKZWAVPFJR-SFYZADRCSA-N 0 0 219.375 1.707 10 30 BDEERN CCOc1ccc(C2=NOC(=O)C2)cc1 ZINC000161788797 388839268 /nfs/dbraw/zinc/83/92/68/388839268.db2.gz XMFWKOGDIOTLSQ-UHFFFAOYSA-N 0 0 205.213 1.736 10 30 BDEERN C=C(C)CN(C)c1nccnc1N(C)C ZINC000302187934 533496365 /nfs/dbraw/zinc/49/63/65/533496365.db2.gz JGBWPLFTCROSMX-UHFFFAOYSA-N 0 0 206.293 1.555 10 30 BDEERN CC[C@H]1CN(c2nccc(C#N)n2)C[C@H](C)O1 ZINC000297239994 132221668 /nfs/dbraw/zinc/22/16/68/132221668.db2.gz UQOSNBTVNPAQPU-ONGXEEELSA-N 0 0 232.287 1.352 10 30 BDEERN Cc1cc(N2CCn3ccnc3C2)cc(C#N)n1 ZINC000308273602 132294081 /nfs/dbraw/zinc/29/40/81/132294081.db2.gz VOEWWXHNMBPJQY-UHFFFAOYSA-N 0 0 239.282 1.478 10 30 BDEERN Cc1ccc2c(c1)CCCN2C/C(N)=N/O ZINC000019427625 132324806 /nfs/dbraw/zinc/32/48/06/132324806.db2.gz JTCBMFZCBCHHJD-UHFFFAOYSA-N 0 0 219.288 1.494 10 30 BDEERN C[C@H]1CCCN(c2ccc(/C(N)=N/O)cn2)C1 ZINC000019432514 132324981 /nfs/dbraw/zinc/32/49/81/132324981.db2.gz VVVNWQJXLHUEQN-VIFPVBQESA-N 0 0 234.303 1.412 10 30 BDEERN COc1ccccc1N1CCN(C[C@@H]2CO2)CC1 ZINC000019471951 132325090 /nfs/dbraw/zinc/32/50/90/132325090.db2.gz OCXUZXFYKMTQNS-GFCCVEGCSA-N 0 0 248.326 1.216 10 30 BDEERN C[C@@H]1C[C@@H](C)CN(c2ncccc2/C(N)=N/O)C1 ZINC000019485829 132325367 /nfs/dbraw/zinc/32/53/67/132325367.db2.gz VKDGMZJMTRZQMD-NXEZZACHSA-N 0 0 248.330 1.658 10 30 BDEERN C[C@@H]1C[C@H](C)CN(c2ccc(/C(N)=N/O)cn2)C1 ZINC000019480451 132325474 /nfs/dbraw/zinc/32/54/74/132325474.db2.gz UMSQIBCQMPPPIV-AOOOYVTPSA-N 0 0 248.330 1.658 10 30 BDEERN N#Cc1ccnc(N2CCC(=O)CC2)c1 ZINC000019488903 132325795 /nfs/dbraw/zinc/32/57/95/132325795.db2.gz XIYHVGBXYVVCQZ-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN C[C@H]1COCCN1c1ccccc1/C(N)=N/O ZINC000035776235 132339326 /nfs/dbraw/zinc/33/93/26/132339326.db2.gz GAATZLIQAITNMN-VIFPVBQESA-N 0 0 235.287 1.006 10 30 BDEERN C[C@H]1CC[C@H](C(N)=O)CN1c1ccccc1C#N ZINC000042278279 132350802 /nfs/dbraw/zinc/35/08/02/132350802.db2.gz CSJGVGWAYUCEND-JQWIXIFHSA-N 0 0 243.310 1.648 10 30 BDEERN C[C@H](CC#N)N1CCN(c2ccccn2)CC1 ZINC000048246531 132355334 /nfs/dbraw/zinc/35/53/34/132355334.db2.gz YOVCCIWRTFMGKR-GFCCVEGCSA-N 0 0 230.315 1.506 10 30 BDEERN C[C@@H]1C(=O)NCCN1c1cccc(Cl)c1C#N ZINC000104139443 132434418 /nfs/dbraw/zinc/43/44/18/132434418.db2.gz DCAFKCPVBBOOAA-MRVPVSSYSA-N 0 0 249.701 1.536 10 30 BDEERN O=C1CCCCN1c1ccc(C#CCO)cc1 ZINC000037556458 132437413 /nfs/dbraw/zinc/43/74/13/132437413.db2.gz BBAVHNCGUPSFMH-UHFFFAOYSA-N 0 0 229.279 1.547 10 30 BDEERN N#Cc1ccnc(N2CCO[C@H]3CCCC[C@@H]32)n1 ZINC000231899642 132455847 /nfs/dbraw/zinc/45/58/47/132455847.db2.gz OTVGCNSRJQMYBF-RYUDHWBXSA-N 0 0 244.298 1.496 10 30 BDEERN C[C@@H]1CC[C@H](NS(=O)(=O)CCC#N)[C@@H](C)C1 ZINC000408458593 133498308 /nfs/dbraw/zinc/49/83/08/133498308.db2.gz UNFCXGCPRGPNLT-VWYCJHECSA-N 0 0 244.360 1.644 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000336391439 134145746 /nfs/dbraw/zinc/14/57/46/134145746.db2.gz UJMHEOXMXKCHGT-KOLCDFICSA-N 0 0 206.289 1.937 10 30 BDEERN N#CCN1CCC(c2nccs2)CC1 ZINC000336553111 134149609 /nfs/dbraw/zinc/14/96/09/134149609.db2.gz WUKFITGMAOHYGV-UHFFFAOYSA-N 0 0 207.302 1.846 10 30 BDEERN C[C@H](CC1CC1)NS(=O)(=O)CCCC#N ZINC000112707624 134161127 /nfs/dbraw/zinc/16/11/27/134161127.db2.gz IKZIFNGKFWUQAO-SECBINFHSA-N 0 0 230.333 1.398 10 30 BDEERN C#CCCCCC(=O)N1CC(n2cccn2)C1 ZINC000375831829 134241104 /nfs/dbraw/zinc/24/11/04/134241104.db2.gz VMNASHDQKSFDOO-UHFFFAOYSA-N 0 0 231.299 1.460 10 30 BDEERN C[C@@H](C#N)N1CCC(C(=O)N2CCCCC2)CC1 ZINC000171015775 134254342 /nfs/dbraw/zinc/25/43/42/134254342.db2.gz NGXVZVOJKCPHOP-LBPRGKRZSA-N 0 0 249.358 1.623 10 30 BDEERN C=CCCC(=O)N1CCCC[C@@H]1c1nc[nH]n1 ZINC000179348976 134320046 /nfs/dbraw/zinc/32/00/46/134320046.db2.gz IYLONFBOWNADFY-SNVBAGLBSA-N 0 0 234.303 1.825 10 30 BDEERN COc1cccc(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000224387310 134346413 /nfs/dbraw/zinc/34/64/13/134346413.db2.gz YZKZTZCJRACGQR-PWSUYJOCSA-N 0 0 231.299 1.872 10 30 BDEERN Cc1nn(C)cc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000225121139 134351040 /nfs/dbraw/zinc/35/10/40/134351040.db2.gz RGZSJZNGYBDLKX-ONGXEEELSA-N 0 0 232.287 1.151 10 30 BDEERN C=C(C)C[C@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000185343558 134376668 /nfs/dbraw/zinc/37/66/68/134376668.db2.gz SEGFDNXOENDUMP-NWDGAFQWSA-N 0 0 240.347 1.036 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCC(=O)NC1CCCC1 ZINC000408103783 134392679 /nfs/dbraw/zinc/39/26/79/134392679.db2.gz BTCYCMTWHJWFJT-ZYHUDNBSSA-N 0 0 235.331 1.327 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000408109066 134393951 /nfs/dbraw/zinc/39/39/51/134393951.db2.gz XBBFNDDBZOBBED-GXSJLCMTSA-N 0 0 227.271 1.761 10 30 BDEERN Cc1nc([C@@H]2CCCN2CC2(C#N)CC2)no1 ZINC000408110469 134394908 /nfs/dbraw/zinc/39/49/08/134394908.db2.gz QNGHERSWVRATCL-JTQLQIEISA-N 0 0 232.287 1.819 10 30 BDEERN CCN(C1CCCCC1)S(=O)(=O)CCC#N ZINC000408195000 134465048 /nfs/dbraw/zinc/46/50/48/134465048.db2.gz ZTJDTLYEQQILLH-UHFFFAOYSA-N 0 0 244.360 1.884 10 30 BDEERN C[C@@H](Nc1ccc(F)cc1C#N)[C@H](C)O ZINC000131906235 134637025 /nfs/dbraw/zinc/63/70/25/134637025.db2.gz QFTGILLLZMORJF-SFYZADRCSA-N 0 0 208.236 1.879 10 30 BDEERN C=CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225659020 134721702 /nfs/dbraw/zinc/72/17/02/134721702.db2.gz MJASOAJGUDSNAT-UHFFFAOYSA-N 0 0 230.267 1.439 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CCCC1 ZINC000061889176 134804095 /nfs/dbraw/zinc/80/40/95/134804095.db2.gz OFSYQTQUDLYIRG-MNOVXSKESA-N 0 0 206.289 1.985 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)NC1(C#N)CCC1 ZINC000335325833 134927317 /nfs/dbraw/zinc/92/73/17/134927317.db2.gz APHJEJPINADMDK-ZJUUUORDSA-N 0 0 206.289 1.985 10 30 BDEERN Cc1nc(C)n(C[C@H]2CCCN([C@H](C)C#N)C2)n1 ZINC000248459734 135011771 /nfs/dbraw/zinc/01/17/71/135011771.db2.gz NVPMIVAVSQMGGR-MFKMUULPSA-N 0 0 247.346 1.519 10 30 BDEERN C[C@H](C#N)N1CC[C@@H](Oc2cccnc2)C1 ZINC000248460436 135012318 /nfs/dbraw/zinc/01/23/18/135012318.db2.gz OHZNCWDJYPDGIJ-ZYHUDNBSSA-N 0 0 217.272 1.447 10 30 BDEERN C[C@H]1COC[C@H](C)N1CCOCCC#N ZINC000339003625 135051668 /nfs/dbraw/zinc/05/16/68/135051668.db2.gz KHCBHIZVXHUMTM-QWRGUYRKSA-N 0 0 212.293 1.026 10 30 BDEERN N#CCN[C@H](CO)c1ccc(Cl)cc1 ZINC000308511344 135078757 /nfs/dbraw/zinc/07/87/57/135078757.db2.gz JQWROZSNFNDVIG-SNVBAGLBSA-N 0 0 210.664 1.487 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@H]1CCC[C@H]1O ZINC000253095848 135121151 /nfs/dbraw/zinc/12/11/51/135121151.db2.gz PPXDITBNTIWUIF-DDHJBXDOSA-N 0 0 208.305 1.524 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O ZINC000253096987 135121555 /nfs/dbraw/zinc/12/15/55/135121555.db2.gz RDUFOWWUTZMDJZ-LPWJVIDDSA-N 0 0 222.332 1.914 10 30 BDEERN Cc1n[nH]c(C)c1CC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000259847053 135145513 /nfs/dbraw/zinc/14/55/13/135145513.db2.gz MHXGLJWEBWVRBN-ZYHUDNBSSA-N 0 0 246.314 1.378 10 30 BDEERN Cc1ccncc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000260113067 135147010 /nfs/dbraw/zinc/14/70/10/135147010.db2.gz ZAIWEVLJHLOJJP-JQWIXIFHSA-N 0 0 229.283 1.812 10 30 BDEERN C=CCOCCCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000079537255 135330022 /nfs/dbraw/zinc/33/00/22/135330022.db2.gz LHAWLQXDQXSAMR-VXGBXAGGSA-N 0 0 241.331 1.653 10 30 BDEERN N/C(=N/O)[C@@H]1CCCCN1Cc1ccncc1 ZINC000079812653 135362755 /nfs/dbraw/zinc/36/27/55/135362755.db2.gz IFQINKPDHYOHGH-NSHDSACASA-N 0 0 234.303 1.183 10 30 BDEERN N#CCCS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000334627608 135797103 /nfs/dbraw/zinc/79/71/03/135797103.db2.gz IOJOTCAXHJWEBS-PHIMTYICSA-N 0 0 242.344 1.352 10 30 BDEERN COCC1(C(=O)N[C@H]2CCC[C@H]2C#N)CC1 ZINC000408143712 397935553 /nfs/dbraw/zinc/93/55/53/397935553.db2.gz BPJQKETWXIPFKL-UWVGGRQHSA-N 0 0 222.288 1.221 10 30 BDEERN CCn1cc(C#CC#N)nc1Br ZINC000575464550 397950416 /nfs/dbraw/zinc/95/04/16/397950416.db2.gz CWMPVYIPQBOIDS-UHFFFAOYSA-N 0 0 224.061 1.541 10 30 BDEERN N#C[C@H]1CCN(c2nsnc2Cl)C1 ZINC000575596467 398010471 /nfs/dbraw/zinc/01/04/71/398010471.db2.gz MXRMRLMOBITJIT-RXMQYKEDSA-N 0 0 214.681 1.541 10 30 BDEERN C[C@H](C#N)[C@@H](O)c1cc(Br)nn1C ZINC000575597929 398015643 /nfs/dbraw/zinc/01/56/43/398015643.db2.gz NTIDUOUBEVLWHX-SVGQVSJJSA-N 0 0 244.092 1.376 10 30 BDEERN N#C[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000211627787 398049034 /nfs/dbraw/zinc/04/90/34/398049034.db2.gz WDSYOXBORRTDMH-LBPRGKRZSA-N 0 0 247.254 1.492 10 30 BDEERN Cc1cc(Br)ccc1C(=NO)NO ZINC000584647681 398080703 /nfs/dbraw/zinc/08/07/03/398080703.db2.gz RIXOQGXJRHXHBX-UHFFFAOYSA-N 0 0 245.076 1.872 10 30 BDEERN COc1cccc([C@@H](C[N+](=O)[O-])[C@@H](C)C=O)c1 ZINC000584653863 398081616 /nfs/dbraw/zinc/08/16/16/398081616.db2.gz IQMDKEPGIINHLK-CABZTGNLSA-N 0 0 237.255 1.891 10 30 BDEERN C[C@H]1[C@H](O)CCC[N@@H+]1Cc1cccc(C#N)c1 ZINC000294930697 398102224 /nfs/dbraw/zinc/10/22/24/398102224.db2.gz GFJFANWDGVHLNX-SMDDNHRTSA-N 0 0 230.311 1.903 10 30 BDEERN COC(=O)c1occc1CN[C@@H]1CCC[C@@H]1C#N ZINC000061892382 398108011 /nfs/dbraw/zinc/10/80/11/398108011.db2.gz BNYRHSMVRHSKMP-MWLCHTKSSA-N 0 0 248.282 1.848 10 30 BDEERN COC(=O)c1ccc(C(F)F)c(C#N)c1CO ZINC000575388111 398132752 /nfs/dbraw/zinc/13/27/52/398132752.db2.gz WQNRCERJPPWECR-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN CC(C)NC(=S)N/N=C1\C[C@@H]2CC=C[C@H]12 ZINC000004979636 167093029 /nfs/dbraw/zinc/09/30/29/167093029.db2.gz BMVHKVHNVGCXRH-QZIRTXDSSA-N 0 0 223.345 1.811 10 30 BDEERN CC(C)Oc1ccccc1/C=N/NC(N)=S ZINC000005838225 167309103 /nfs/dbraw/zinc/30/91/03/167309103.db2.gz WTLXONHUZHMGPU-NTUHNPAUSA-N 0 0 237.328 1.641 10 30 BDEERN C#CCNC(=O)[C@@H](C)Oc1ccc(C)cc1CO ZINC000071410061 166182698 /nfs/dbraw/zinc/18/26/98/166182698.db2.gz CMNAODJBLYKSDZ-LLVKDONJSA-N 0 0 247.294 1.004 10 30 BDEERN C#CCN[C@H](C(=O)OC)c1cc(F)ccc1F ZINC000051963942 166192322 /nfs/dbraw/zinc/19/23/22/166192322.db2.gz MYYQVNYJCHFKHU-NSHDSACASA-N 0 0 239.221 1.402 10 30 BDEERN C#CCN[C@](C)(C(=O)OCC)c1ccc(O)cc1 ZINC000051965209 166192562 /nfs/dbraw/zinc/19/25/62/166192562.db2.gz QUCAVAUOFQSBDI-AWEZNQCLSA-N 0 0 247.294 1.393 10 30 BDEERN C#CCN[C@](C)(C(=O)OC)c1ccc(CC)cc1 ZINC000051964545 166192658 /nfs/dbraw/zinc/19/26/58/166192658.db2.gz QFUCIALKJWXHNU-HNNXBMFYSA-N 0 0 245.322 1.860 10 30 BDEERN C#CCN[C@]1(C(=O)OC)CCC[C@H](C)C1 ZINC000051964603 166193612 /nfs/dbraw/zinc/19/36/12/166193612.db2.gz PYKLQEWPMGISPP-CMPLNLGQSA-N 0 0 209.289 1.331 10 30 BDEERN C=CCNC(=O)CSc1sc(N)nc1C ZINC000019477718 166372957 /nfs/dbraw/zinc/37/29/57/166372957.db2.gz GUEHRPIVWHMBMS-UHFFFAOYSA-N 0 0 243.357 1.428 10 30 BDEERN C=CCNc1ncnc(-n2ccnc2)c1[N+](=O)[O-] ZINC000040599074 166410813 /nfs/dbraw/zinc/41/08/13/166410813.db2.gz IQCUVERMKCVBER-UHFFFAOYSA-N 0 0 246.230 1.168 10 30 BDEERN CC(C)(C)Nc1ccc(/C(N)=N/O)nc1 ZINC000095347707 166639454 /nfs/dbraw/zinc/63/94/54/166639454.db2.gz XFEYWIWVWMVWFZ-UHFFFAOYSA-N 0 0 208.265 1.387 10 30 BDEERN CC(C)CNC(=O)CNc1ccccc1C#N ZINC000020051271 166985537 /nfs/dbraw/zinc/98/55/37/166985537.db2.gz TVSITRIHSUECII-UHFFFAOYSA-N 0 0 231.299 1.742 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)NCc1nccs1 ZINC000044825792 167341005 /nfs/dbraw/zinc/34/10/05/167341005.db2.gz RXNMYVCLXYFCTC-MRVPVSSYSA-N 0 0 223.301 1.555 10 30 BDEERN CC(C)[C@@H](C)NC(=O)CN1CCC(C=O)CC1 ZINC000054239376 167374042 /nfs/dbraw/zinc/37/40/42/167374042.db2.gz CJSUDRRRWGHPQE-LLVKDONJSA-N 0 0 240.347 1.058 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1CNc1cnc(C#N)cn1 ZINC000126378523 167517358 /nfs/dbraw/zinc/51/73/58/167517358.db2.gz USSYLVOSHZRBMY-ZWNOBZJWSA-N 0 0 246.314 1.821 10 30 BDEERN COC(=O)c1cc(Cl)cc(C#N)c1O ZINC000260277358 411298594 /nfs/dbraw/zinc/29/85/94/411298594.db2.gz AGFNARIASSTLRR-UHFFFAOYSA-N 0 0 211.604 1.704 10 30 BDEERN Cc1nccc2c1C(=O)C(N)=C(C)C2=O ZINC000000005656 168088448 /nfs/dbraw/zinc/08/84/48/168088448.db2.gz PVXRJIBOPHKMSE-UHFFFAOYSA-N 0 0 202.213 1.002 10 30 BDEERN CC1=CC(=O)N(c2ccc(CC#N)cc2)C1=O ZINC000048347896 168092537 /nfs/dbraw/zinc/09/25/37/168092537.db2.gz NEGAXEINJFOVAB-UHFFFAOYSA-N 0 0 226.235 1.572 10 30 BDEERN CCC(C#N)(CC)NC(=O)C1CCOCC1 ZINC000061672331 168260372 /nfs/dbraw/zinc/26/03/72/168260372.db2.gz KUFNMDRILRMYSV-UHFFFAOYSA-N 0 0 224.304 1.612 10 30 BDEERN CCN(C[C@@H](C)C#N)C(=O)c1cccc(N)c1 ZINC000037821005 169879060 /nfs/dbraw/zinc/87/90/60/169879060.db2.gz QYNPORVHBDYAQL-JTQLQIEISA-N 0 0 231.299 1.891 10 30 BDEERN CCN1N=CC(=C(C(C)=O)C(C)=O)C(C)=N1 ZINC000039102320 170040890 /nfs/dbraw/zinc/04/08/90/170040890.db2.gz JILQAPTVBMUZFL-UHFFFAOYSA-N 0 0 221.260 1.158 10 30 BDEERN CCNC(=O)CCNc1cc(C#N)ccc1C ZINC000051759330 170053283 /nfs/dbraw/zinc/05/32/83/170053283.db2.gz MNZQJISTQBJEGD-UHFFFAOYSA-N 0 0 231.299 1.805 10 30 BDEERN CCNC(=O)[C@@H](C)N(CCC#N)C(C)C ZINC000042530651 170085966 /nfs/dbraw/zinc/08/59/66/170085966.db2.gz WPSQWSGIAGENKD-SNVBAGLBSA-N 0 0 211.309 1.135 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1ccc(C#N)cc1N ZINC000049193587 170089435 /nfs/dbraw/zinc/08/94/35/170089435.db2.gz DLYKHJQVKJRNHD-MRVPVSSYSA-N 0 0 232.287 1.077 10 30 BDEERN CCNC(=O)c1cc(F)ccc1C#CCCO ZINC000037568603 170099989 /nfs/dbraw/zinc/09/99/89/170099989.db2.gz PZWMEWAJSBGCLO-UHFFFAOYSA-N 0 0 235.258 1.309 10 30 BDEERN CCNC(=S)N/N=C(\C)c1ccco1 ZINC000013683656 170105627 /nfs/dbraw/zinc/10/56/27/170105627.db2.gz YMFKMLILBXQDRK-YRNVUSSQSA-N 0 0 211.290 1.488 10 30 BDEERN CCN[C@H](C#N)c1ccc2c(c1)OCCO2 ZINC000020175562 170156213 /nfs/dbraw/zinc/15/62/13/170156213.db2.gz VURBNVZZIMPPDF-SNVBAGLBSA-N 0 0 218.256 1.632 10 30 BDEERN CCN[C@H](C#N)c1ccc2c(c1)CCO2 ZINC000037363932 170156584 /nfs/dbraw/zinc/15/65/84/170156584.db2.gz XNPXOMUFIGYPSE-LLVKDONJSA-N 0 0 202.257 1.796 10 30 BDEERN CCNc1ccc(C(=O)N(CC)CCC#N)cn1 ZINC000050786014 170173872 /nfs/dbraw/zinc/17/38/72/170173872.db2.gz LGFDILQJQCMACA-UHFFFAOYSA-N 0 0 246.314 1.889 10 30 BDEERN CCOC(=O)C#Cc1ccccc1[N+](=O)[O-] ZINC000001602070 170183472 /nfs/dbraw/zinc/18/34/72/170183472.db2.gz UHOVFSCTEQZZMV-UHFFFAOYSA-N 0 0 219.196 1.509 10 30 BDEERN CCOC(=O)C(=O)[C@@H](C#N)c1cccc(OC)c1 ZINC000041298804 170184266 /nfs/dbraw/zinc/18/42/66/170184266.db2.gz OOIHSXHFSJJWJV-NSHDSACASA-N 0 0 247.250 1.435 10 30 BDEERN CCOC(=O)CCCCc1ncc(C#N)cn1 ZINC000095803875 170200815 /nfs/dbraw/zinc/20/08/15/170200815.db2.gz ZSCLTZRIIFEGTR-UHFFFAOYSA-N 0 0 233.271 1.624 10 30 BDEERN CCOC(=O)N1CCC=C(/C=N/OC)C1 ZINC000003922530 170239492 /nfs/dbraw/zinc/23/94/92/170239492.db2.gz QLCOVBRPOYSITR-YRNVUSSQSA-N 0 0 212.249 1.407 10 30 BDEERN CCOC(=O)[C@@H]1O[C@H]1c1ccc(C)cc1 ZINC000005857703 170260192 /nfs/dbraw/zinc/26/01/92/170260192.db2.gz UMSHXRVBYUKRDF-WDEREUQCSA-N 0 0 206.241 1.998 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(OC)c1 ZINC000090470648 170290450 /nfs/dbraw/zinc/29/04/50/170290450.db2.gz GGUMQTRVPNLXEF-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN CCOC1=CC=CN2C(CC#N)=C(C)N[C@H]12 ZINC000100133502 170320756 /nfs/dbraw/zinc/32/07/56/170320756.db2.gz XTWQYBGPIXBTAH-LBPRGKRZSA-N 0 0 217.272 1.811 10 30 BDEERN CCOc1cc(ON=C(C)C)nc(C)n1 ZINC000039099670 170527847 /nfs/dbraw/zinc/52/78/47/170527847.db2.gz XDTBHKXDYCMVOL-UHFFFAOYSA-N 0 0 209.249 1.958 10 30 BDEERN CCOc1ccccc1[C@H](C#N)NCCO ZINC000020174737 170599338 /nfs/dbraw/zinc/59/93/38/170599338.db2.gz PVVYNDQOVBFYOH-NSHDSACASA-N 0 0 220.272 1.232 10 30 BDEERN CC[C@@H](Nc1ccc(C#N)cc1)C(N)=O ZINC000061676469 170915438 /nfs/dbraw/zinc/91/54/38/170915438.db2.gz MHBAOAFDCCNIRY-SNVBAGLBSA-N 0 0 203.245 1.234 10 30 BDEERN CC[C@@H]1O[C@H](C)C2=C1C(=O)C(OC)=CC2=O ZINC000100252600 171153400 /nfs/dbraw/zinc/15/34/00/171153400.db2.gz TZWVAYGLCUVGID-SVRRBLITSA-N 0 0 222.240 1.162 10 30 BDEERN CC[C@H](C)C(=O)NCc1cccc(C#CC[NH3+])c1 ZINC000049586538 171251557 /nfs/dbraw/zinc/25/15/57/171251557.db2.gz MGPLHXOQVGGYPZ-LBPRGKRZSA-N 0 0 244.338 1.659 10 30 BDEERN CC[C@H](C)CNC(=O)c1cccc(C#CCO)c1 ZINC000054490880 171284206 /nfs/dbraw/zinc/28/42/06/171284206.db2.gz HYIWONHYCMUCJC-LBPRGKRZSA-N 0 0 245.322 1.806 10 30 BDEERN CC[C@H](C)N(CC)c1nccnc1C#N ZINC000054379195 171312720 /nfs/dbraw/zinc/31/27/20/171312720.db2.gz KEEGWVPQRRHURN-VIFPVBQESA-N 0 0 204.277 1.973 10 30 BDEERN CCc1nc2ccccc2n1C[C@](C)(N)C#N ZINC000062807897 172013688 /nfs/dbraw/zinc/01/36/88/172013688.db2.gz FYTBEVMBEZGHGQ-CYBMUJFWSA-N 0 0 228.299 1.840 10 30 BDEERN CN(C)/C=N/c1nnc(-c2ccccc2)o1 ZINC000103525450 172352123 /nfs/dbraw/zinc/35/21/23/172352123.db2.gz YETFEKLSQFVCEG-XYOKQWHBSA-N 0 0 216.244 1.958 10 30 BDEERN CN(C)C(=O)CN[C@H](CC#N)c1ccccc1 ZINC000055016382 172371764 /nfs/dbraw/zinc/37/17/64/172371764.db2.gz VWJSDFXKOPVRGM-GFCCVEGCSA-N 0 0 231.299 1.319 10 30 BDEERN CN(CCC#N)c1cc2c(cc1N)CC(=O)N2 ZINC000035345159 172666534 /nfs/dbraw/zinc/66/65/34/172666534.db2.gz CWRHZKZQDFEFPH-UHFFFAOYSA-N 0 0 230.271 1.113 10 30 BDEERN CN1CCN(Cc2ccccc2C#N)C1=O ZINC000052885818 173087408 /nfs/dbraw/zinc/08/74/08/173087408.db2.gz TXDCMHVUJBRZKW-UHFFFAOYSA-N 0 0 215.256 1.426 10 30 BDEERN CN1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000019934238 173095239 /nfs/dbraw/zinc/09/52/39/173095239.db2.gz YCACREOAIAQORF-CYBMUJFWSA-N 0 0 233.290 1.638 10 30 BDEERN CNC(=O)CNc1cccc(Cl)c1C#N ZINC000048936405 173278867 /nfs/dbraw/zinc/27/88/67/173278867.db2.gz CMZIWIQAOZJAED-UHFFFAOYSA-N 0 0 223.663 1.370 10 30 BDEERN CNC(=O)[C@@H](C)N(C)c1cccc(C#N)c1 ZINC000061956900 173294387 /nfs/dbraw/zinc/29/43/87/173294387.db2.gz RNAZXSWEEDTNKL-SECBINFHSA-N 0 0 217.272 1.129 10 30 BDEERN CNC(=O)[C@@H]1CCCN1[C@@H]1CCCCC[C@@H]1C#N ZINC000042393787 173298908 /nfs/dbraw/zinc/29/89/08/173298908.db2.gz MTRAHKALZQQDCU-UPJWGTAASA-N 0 0 249.358 1.669 10 30 BDEERN CNC(=O)[C@H]1CCCCN1[C@@H]1CCC[C@@H]1C#N ZINC000042422147 173306132 /nfs/dbraw/zinc/30/61/32/173306132.db2.gz BERIECQUSCDYMU-IJLUTSLNSA-N 0 0 235.331 1.279 10 30 BDEERN CN[C@@H](C#N)CCN1CCc2ccccc21 ZINC000062368363 173409331 /nfs/dbraw/zinc/40/93/31/173409331.db2.gz VRKUXERQUPQGPZ-GFCCVEGCSA-N 0 0 215.300 1.551 10 30 BDEERN CN[C@@H](C#N)c1cnn(-c2ccccc2)c1 ZINC000020378335 173411009 /nfs/dbraw/zinc/41/10/09/173411009.db2.gz DNOQSCUXJIIHEQ-LBPRGKRZSA-N 0 0 212.256 1.656 10 30 BDEERN COC(=O)CCCNc1ccc(C#N)cn1 ZINC000292308346 173543283 /nfs/dbraw/zinc/54/32/83/173543283.db2.gz NGZFZUAXIHQUDE-UHFFFAOYSA-N 0 0 219.244 1.318 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)[C@H](C)OC(C)=C2 ZINC000100252366 174012733 /nfs/dbraw/zinc/01/27/33/174012733.db2.gz WEFFCKUYOHSFSB-ZETCQYMHSA-N 0 0 220.224 1.288 10 30 BDEERN COCC(=O)c1ccc(OC[C@H]2CO2)cc1 ZINC000022062343 174063201 /nfs/dbraw/zinc/06/32/01/174063201.db2.gz CIMRBEXZDRADEV-NSHDSACASA-N 0 0 222.240 1.293 10 30 in-vitro BDEERN COCCC(=O)[C@@H](C#N)c1cccc(OC)c1 ZINC000040907719 174139136 /nfs/dbraw/zinc/13/91/36/174139136.db2.gz YSQXGMTVTHGVHK-LBPRGKRZSA-N 0 0 233.267 1.908 10 30 BDEERN COCCCOCC(=O)c1ccc(C#N)cc1 ZINC000037747565 174253820 /nfs/dbraw/zinc/25/38/20/174253820.db2.gz YXIHDZPHMPIJEN-UHFFFAOYSA-N 0 0 233.267 1.794 10 30 BDEERN COCCN(C(=O)C(C)(C)C#N)C1CC1 ZINC000044752687 174266982 /nfs/dbraw/zinc/26/69/82/174266982.db2.gz GGKYICGFYPKPJT-UHFFFAOYSA-N 0 0 210.277 1.174 10 30 BDEERN COCCN(CCC#N)CC(=O)c1ccc[nH]1 ZINC000071227151 174289036 /nfs/dbraw/zinc/28/90/36/174289036.db2.gz VUBRQGVGXPSZME-UHFFFAOYSA-N 0 0 235.287 1.059 10 30 BDEERN COCCN(c1cc(C#N)ccn1)[C@@H](C)COC ZINC000042610307 174301839 /nfs/dbraw/zinc/30/18/39/174301839.db2.gz BYWCEUDSUFADIP-NSHDSACASA-N 0 0 249.314 1.441 10 30 BDEERN COCCN(c1ccc(C#N)cn1)[C@@H](C)COC ZINC000042610309 174303104 /nfs/dbraw/zinc/30/31/04/174303104.db2.gz IQWJLOSNZOYQRB-NSHDSACASA-N 0 0 249.314 1.441 10 30 BDEERN COCCN[C@@H](C#N)c1cccc(C)c1 ZINC000019987634 174337068 /nfs/dbraw/zinc/33/70/68/174337068.db2.gz CPWVEDRPHWCATI-LBPRGKRZSA-N 0 0 204.273 1.796 10 30 BDEERN COCCN[C@H](C#N)c1ccc(C)cc1 ZINC000019988051 174338957 /nfs/dbraw/zinc/33/89/57/174338957.db2.gz GEQOXLHTSWNIEE-GFCCVEGCSA-N 0 0 204.273 1.796 10 30 BDEERN COCCOCCOc1ccc(C#CC[NH3+])cc1 ZINC000049610710 174359660 /nfs/dbraw/zinc/35/96/60/174359660.db2.gz GRAOTCBWXBTTPU-UHFFFAOYSA-N 0 0 249.310 1.039 10 30 BDEERN COCCOCOc1cccc([C@@H]2CO2)c1 ZINC000065743233 174360673 /nfs/dbraw/zinc/36/06/73/174360673.db2.gz DWVBLFLPKWZQIB-LBPRGKRZSA-N 0 0 224.256 1.757 10 30 in-vitro BDEERN COCCOc1ccc(/C(C)=N/O)cc1 ZINC000019485104 174367818 /nfs/dbraw/zinc/36/78/18/174367818.db2.gz BSIIEKAMCZGBOR-FMIVXFBMSA-N 0 0 209.245 1.910 10 30 BDEERN COCCSCCC(=O)N(C)CCC#N ZINC000035321947 174374224 /nfs/dbraw/zinc/37/42/24/174374224.db2.gz BLBZSXTYXUDXQX-UHFFFAOYSA-N 0 0 230.333 1.128 10 30 BDEERN CO[C@H](C)CNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000234787488 174837024 /nfs/dbraw/zinc/83/70/24/174837024.db2.gz BZYZEJHOWDFSNX-SSDOTTSWSA-N 0 0 236.231 1.308 10 30 BDEERN COc1cc([C@H](C#N)NC(C)C)ccc1O ZINC000036924739 175014884 /nfs/dbraw/zinc/01/48/84/175014884.db2.gz MBQUUFDTSPXVEL-JTQLQIEISA-N 0 0 220.272 1.963 10 30 BDEERN COc1ccc(-c2[nH]nc(N)c2C#N)cc1 ZINC000031892503 175029037 /nfs/dbraw/zinc/02/90/37/175029037.db2.gz LMLFLHXEAULLHC-UHFFFAOYSA-N 0 0 214.228 1.539 10 30 BDEERN COc1ccc(-c2nc(CC#N)no2)c(OC)c1 ZINC000073641328 175038690 /nfs/dbraw/zinc/03/86/90/175038690.db2.gz KLVKFLSHHGLZJQ-UHFFFAOYSA-N 0 0 245.238 1.820 10 30 BDEERN COc1ccc(-c2nc(CC#N)no2)c(OC)n1 ZINC000073641492 175038900 /nfs/dbraw/zinc/03/89/00/175038900.db2.gz WPGNNBCTPITLID-UHFFFAOYSA-N 0 0 246.226 1.215 10 30 BDEERN COc1ccc2c(c1)CCC[C@@]2(C#N)NCCO ZINC000053707921 175207875 /nfs/dbraw/zinc/20/78/75/175207875.db2.gz ONGYQNAAVXSCMO-AWEZNQCLSA-N 0 0 246.310 1.332 10 30 BDEERN COc1cccc(-c2nc(CC#N)no2)c1OC ZINC000073641438 175236193 /nfs/dbraw/zinc/23/61/93/175236193.db2.gz XXRXPRKVNPLKCX-UHFFFAOYSA-N 0 0 245.238 1.820 10 30 BDEERN COc1cccc(S(=O)(=O)[C@H](C)C#N)c1 ZINC000043522937 175285141 /nfs/dbraw/zinc/28/51/41/175285141.db2.gz MQKOAKAHTLQCPI-MRVPVSSYSA-N 0 0 225.269 1.381 10 30 BDEERN COc1ccccc1C[C@@](C)(C#N)NCCO ZINC000053708101 175332639 /nfs/dbraw/zinc/33/26/39/175332639.db2.gz FZVXWASSYYUEFA-ZDUSSCGKSA-N 0 0 234.299 1.102 10 30 BDEERN COc1ccccc1[C@H](C#N)N1CCN(C)CC1 ZINC000019934297 175351085 /nfs/dbraw/zinc/35/10/85/175351085.db2.gz ANPXJVKUCRHWAS-ZDUSSCGKSA-N 0 0 245.326 1.507 10 30 BDEERN CS(=O)(=O)O[C@H]1CCOC2(CCCCC2)C1 ZINC000074942334 175435367 /nfs/dbraw/zinc/43/53/67/175435367.db2.gz CEOZACCFDCWEQN-JTQLQIEISA-N 0 0 248.344 1.845 10 30 BDEERN C[C@@H](C#N)Cn1c2ccccc2oc1=O ZINC000036986602 175597143 /nfs/dbraw/zinc/59/71/43/175597143.db2.gz AWJAPXSCFVEZPY-QMMMGPOBSA-N 0 0 202.213 1.754 10 30 BDEERN C[C@@H](NC(=O)c1sccc1C#CCO)C1CC1 ZINC000104288131 175854497 /nfs/dbraw/zinc/85/44/97/175854497.db2.gz VYVQCLKPNPIASF-SECBINFHSA-N 0 0 249.335 1.620 10 30 BDEERN C[C@@H](O)c1nc2cc(C#N)ccc2n1C ZINC000075853010 176000892 /nfs/dbraw/zinc/00/08/92/176000892.db2.gz XUOKZWMASRPZCO-SSDOTTSWSA-N 0 0 201.229 1.498 10 30 BDEERN C[C@@H](S)c1nnc([C@H]2CCCCN2)o1 ZINC000083347548 176006792 /nfs/dbraw/zinc/00/67/92/176006792.db2.gz AXBBQRPNAVPMSO-RNFRBKRXSA-N 0 0 213.306 1.875 10 30 BDEERN C[C@@H]1COCCN1Cc1ccc(C#CCO)cc1 ZINC000049618260 176337720 /nfs/dbraw/zinc/33/77/20/176337720.db2.gz TZIRJCZUYLWUQB-CYBMUJFWSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@@H]1C[C@H]1C(=O)NCc1cccc(/C(N)=N/O)c1 ZINC000050223995 176431987 /nfs/dbraw/zinc/43/19/87/176431987.db2.gz ANIOVCRSGNIBKU-LDYMZIIASA-N 0 0 247.298 1.053 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000214643510 176474431 /nfs/dbraw/zinc/47/44/31/176474431.db2.gz YUIKCKGXOZZJFD-CBAPKCEASA-N 0 0 248.242 1.451 10 30 BDEERN C[C@@](N)(C#N)CCOc1cc(F)cc(F)c1 ZINC000054933867 176510305 /nfs/dbraw/zinc/51/03/05/176510305.db2.gz AXNSFTKCFNHBMY-NSHDSACASA-N 0 0 226.226 1.975 10 30 BDEERN C[C@H](C(=O)NC1CCCC1)N(CCC#N)C1CC1 ZINC000042359636 176569256 /nfs/dbraw/zinc/56/92/56/176569256.db2.gz VFNCCYJKYFKCDR-LLVKDONJSA-N 0 0 249.358 1.812 10 30 BDEERN C[C@H](CC1CC1)NC(=O)c1c[nH]c(C#N)c1 ZINC000181294577 176612984 /nfs/dbraw/zinc/61/29/84/176612984.db2.gz UKSFORICEQDTPN-MRVPVSSYSA-N 0 0 217.272 1.805 10 30 BDEERN C[C@H](C[NH2+][C@H](C)c1ccc(C#N)cc1)C(=O)[O-] ZINC000037749492 176684026 /nfs/dbraw/zinc/68/40/26/176684026.db2.gz QVQXHCNORNCMAQ-NXEZZACHSA-N 0 0 232.283 1.930 10 30 BDEERN C[C@H](NC(=O)c1sccc1C#CCO)C1CC1 ZINC000104288128 176822886 /nfs/dbraw/zinc/82/28/86/176822886.db2.gz VYVQCLKPNPIASF-VIFPVBQESA-N 0 0 249.335 1.620 10 30 BDEERN C[C@H]1CC[C@H](C#N)[C@H](N2CCNC(=O)CC2)C1 ZINC000062100462 177196144 /nfs/dbraw/zinc/19/61/44/177196144.db2.gz BSZWSCSFIJOVGZ-QJPTWQEYSA-N 0 0 235.331 1.137 10 30 BDEERN C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)CCS1 ZINC000175570737 177225447 /nfs/dbraw/zinc/22/54/47/177225447.db2.gz ISTXSVSVLICEAZ-QMMMGPOBSA-N 0 0 235.312 1.464 10 30 BDEERN C[C@H]1CN(Cc2ccccc2C#CCO)CCO1 ZINC000049616211 177266069 /nfs/dbraw/zinc/26/60/69/177266069.db2.gz XVBFYKLYXRGJOX-ZDUSSCGKSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)cc1 ZINC000076357459 177299170 /nfs/dbraw/zinc/29/91/70/177299170.db2.gz ZVVKKLWOUYBXIJ-QWRGUYRKSA-N 0 0 244.294 1.808 10 30 BDEERN N#Cc1cncc(N[C@H]2CCCC[C@@H]2CO)n1 ZINC000401450217 226356948 /nfs/dbraw/zinc/35/69/48/226356948.db2.gz KWDHKFNKONHMPS-KOLCDFICSA-N 0 0 232.287 1.311 10 30 BDEERN Cc1cc(NC[C@@H]2CCC[C@@H]2O)c(C#N)cn1 ZINC000398966404 267300107 /nfs/dbraw/zinc/30/01/07/267300107.db2.gz RLXOXHQIMBOTNA-GWCFXTLKSA-N 0 0 231.299 1.257 10 30 BDEERN C[C@H]1CC[C@H](C(=O)N(CC#N)C2CCCC2)O1 ZINC000130549376 325065560 /nfs/dbraw/zinc/06/55/60/325065560.db2.gz TTZHBRNQLAWXPJ-CMPLNLGQSA-N 0 0 236.315 1.849 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccccn1 ZINC000061889221 488066408 /nfs/dbraw/zinc/06/64/08/488066408.db2.gz PWISWOCQMOFPBQ-VHSXEESVSA-N 0 0 215.256 1.504 10 30 BDEERN CC[C@@H](O)CC#Cc1nc(C)n(C)c1[N+](=O)[O-] ZINC000584639570 490181791 /nfs/dbraw/zinc/18/17/91/490181791.db2.gz HOCRKWJAICPYTP-SECBINFHSA-N 0 0 237.259 1.149 10 30 BDEERN C=CCNC(=O)[C@H]1CCc2nc(C)[nH]c2C1 ZINC000220580697 490616526 /nfs/dbraw/zinc/61/65/26/490616526.db2.gz JNQAEGAWDRQNHD-VIFPVBQESA-N 0 0 219.288 1.125 10 30 BDEERN CCn1nccc1[C@@H]1OCCC[C@H]1C=O ZINC000399515636 491123273 /nfs/dbraw/zinc/12/32/73/491123273.db2.gz AOEVZGBNFRUFMW-GXSJLCMTSA-N 0 0 208.261 1.570 10 30 BDEERN CC(C)c1nc(/C(N)=N\O)c2ccccn21 ZINC000213209173 491128909 /nfs/dbraw/zinc/12/89/09/491128909.db2.gz CDGWTNNSNBRVRO-UHFFFAOYSA-N 0 0 218.260 1.552 10 30 BDEERN CO[C@H]1CCC[C@H]1Nc1cc(C#N)ccn1 ZINC000050374319 518124250 /nfs/dbraw/zinc/12/42/50/518124250.db2.gz HTSZWWDFDNJOGU-MNOVXSKESA-N 0 0 217.272 1.933 10 30 BDEERN C=CC[C@H](C)NS(=O)(=O)c1ccc(O)cc1 ZINC000122824557 534351671 /nfs/dbraw/zinc/35/16/71/534351671.db2.gz CHPKEWRXJGDFLN-VIFPVBQESA-N 0 0 241.312 1.635 10 30 BDEERN C=CC1CCN(C(=O)N[C@@H]2CCO[C@@H]2C)CC1 ZINC000134455048 534523526 /nfs/dbraw/zinc/52/35/26/534523526.db2.gz BJSYFDXAIOMIAS-ZYHUDNBSSA-N 0 0 238.331 1.771 10 30 BDEERN CN(C)/C=C\C(=O)c1ccc(C#N)cc1 ZINC000106779068 523968346 /nfs/dbraw/zinc/96/83/46/523968346.db2.gz RTKLFQXFDKPHSN-FPLPWBNLSA-N 0 0 200.241 1.816 10 30 BDEERN C=CCCC[C@@H](C)SC[C@@H](O)CO ZINC000308251132 534754166 /nfs/dbraw/zinc/75/41/66/534754166.db2.gz HLNRBZYNUNCRPL-ZJUUUORDSA-N 0 0 204.335 1.818 10 30 BDEERN C[C@@H](C#N)n1cc(Br)cn1 ZINC000044427499 526239180 /nfs/dbraw/zinc/23/91/80/526239180.db2.gz MIDJXRJYALHPFZ-YFKPBYRVSA-N 0 0 200.039 1.730 10 30 BDEERN O=C1NCCCCC1=NNc1ccccn1 ZINC000059366974 527061554 /nfs/dbraw/zinc/06/15/54/527061554.db2.gz JVIFHHWLQYGVMV-NTEUORMPSA-N 0 0 218.260 1.150 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1ccc(CO)cc1 ZINC000133200565 535601007 /nfs/dbraw/zinc/60/10/07/535601007.db2.gz LMZMCAUQHBHMHS-LBPRGKRZSA-N 0 0 233.267 1.424 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)NCCC#N ZINC000408370258 535928047 /nfs/dbraw/zinc/92/80/47/535928047.db2.gz ISCYKXGVKAGNKR-UWVGGRQHSA-N 0 0 210.277 1.221 10 30 BDEERN CN(C(=O)C1(C#N)CCCC1)c1cnccn1 ZINC000281262270 535958951 /nfs/dbraw/zinc/95/89/51/535958951.db2.gz VKHIXNHKUCVPBA-UHFFFAOYSA-N 0 0 230.271 1.523 10 30 BDEERN CN1CCN(C[C@H]2CCCC2(F)F)C[C@H]1C#N ZINC000334621045 536415677 /nfs/dbraw/zinc/41/56/77/536415677.db2.gz DLQAZILHXMQYAP-GHMZBOCLSA-N 0 0 243.301 1.561 10 30 BDEERN COc1cccc(N2CCN(CCC=O)CC2)c1 ZINC000062537815 537123086 /nfs/dbraw/zinc/12/30/86/537123086.db2.gz IVVLUJWPCSGNNV-UHFFFAOYSA-N 0 0 248.326 1.406 10 30 BDEERN N#CC1CCN(C(=O)N2CCCCC2)CC1 ZINC000112345047 588794757 /nfs/dbraw/zinc/79/47/57/588794757.db2.gz ZGOANYDQJSFPAK-UHFFFAOYSA-N 0 0 221.304 1.828 10 30 BDEERN C=C[C@H](C)NC(=S)N[C@@H](C)C(F)(F)F ZINC000757134202 582510367 /nfs/dbraw/zinc/51/03/67/582510367.db2.gz LNBUAHNLJAKQDV-WDSKDSINSA-N 0 0 226.267 1.976 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H](CCSC)NC1=S ZINC000757134261 582511058 /nfs/dbraw/zinc/51/10/58/582511058.db2.gz NKEXGAONCNUSMZ-JGVFFNPUSA-N 0 0 244.385 1.399 10 30 BDEERN C=C[C@H](C)NC(=S)NCCC[C@@H](C)O ZINC000757134894 582513258 /nfs/dbraw/zinc/51/32/58/582513258.db2.gz PZUOPLDAIMYNMM-DTWKUNHWSA-N 0 0 216.350 1.186 10 30 BDEERN C=C[C@@H](C)NC(=S)NCc1ccccc1N ZINC000757134889 582513267 /nfs/dbraw/zinc/51/32/67/582513267.db2.gz PXCZBHYCCYFPME-SECBINFHSA-N 0 0 235.356 1.807 10 30 BDEERN N#CCCCn1cc(Br)c(N)n1 ZINC000040516004 582676044 /nfs/dbraw/zinc/67/60/44/582676044.db2.gz IJNSEYIPQJPULT-UHFFFAOYSA-N 0 0 229.081 1.532 10 30 BDEERN Cc1nn(CCO[C@@H](C)C#N)c(C)c1N ZINC000308835336 582821654 /nfs/dbraw/zinc/82/16/54/582821654.db2.gz WBLLARPAYSULCC-ZETCQYMHSA-N 0 0 208.265 1.011 10 30 BDEERN COC[C@H](C)C(=O)OCc1ccc(C#N)cc1 ZINC000103552319 585335925 /nfs/dbraw/zinc/33/59/25/585335925.db2.gz VZNBQDCQLKELFF-JTQLQIEISA-N 0 0 233.267 1.884 10 30 BDEERN N#Cc1ccccc1S(=O)(=O)C(F)F ZINC000757135276 586427188 /nfs/dbraw/zinc/42/71/88/586427188.db2.gz FQHRDHAEMHAKMM-UHFFFAOYSA-N 0 0 217.196 1.555 10 30 BDEERN C=C[C@@H](C)NC(=S)NCCCCCO ZINC000757135582 586427248 /nfs/dbraw/zinc/42/72/48/586427248.db2.gz WIUGSKSOCXPQGN-SECBINFHSA-N 0 0 216.350 1.188 10 30 BDEERN COC[C@@H](S)CNC(=O)OC(C)(C)C ZINC000757160608 586432194 /nfs/dbraw/zinc/43/21/94/586432194.db2.gz PLDRYPGZXFTTNS-ZETCQYMHSA-N 0 0 221.322 1.456 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)n1ccnc1 ZINC000130006333 591429019 /nfs/dbraw/zinc/42/90/19/591429019.db2.gz CYWALSSVBIQUML-IUCAKERBSA-N 0 0 204.233 1.133 10 30 BDEERN C#CCN(CC)c1cc[nH+]cc1C(=O)[O-] ZINC000130206356 591449080 /nfs/dbraw/zinc/44/90/80/591449080.db2.gz AKXPMKOBMLQIRD-UHFFFAOYSA-N 0 0 204.229 1.239 10 30 BDEERN C=C(Br)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000131599237 591625065 /nfs/dbraw/zinc/62/50/65/591625065.db2.gz RCQDGZCMZPNDPN-SFYZADRCSA-N 0 0 248.120 1.579 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000300649405 592517317 /nfs/dbraw/zinc/51/73/17/592517317.db2.gz UBULATLZZOVDFN-AXFHLTTASA-N 0 0 222.288 1.220 10 30 BDEERN C#CC[C@@H](C)Nc1ncncc1C(=O)OC ZINC000300810647 592520874 /nfs/dbraw/zinc/52/08/74/592520874.db2.gz CAKBYPYCZSCSFH-MRVPVSSYSA-N 0 0 219.244 1.087 10 30 BDEERN Cc1nc(CC(=O)N[C@H]2CCC[C@@H]2C#N)cs1 ZINC000260197281 635313323 /nfs/dbraw/zinc/31/33/23/635313323.db2.gz VFROISUIUGEVSA-KOLCDFICSA-N 0 0 249.339 1.803 10 30 BDEERN C#CCCCNC(=O)N[C@H]1CCCC[C@H]1CO ZINC000176122738 631572248 /nfs/dbraw/zinc/57/22/48/631572248.db2.gz FCHRZKIEVCBVLP-RYUDHWBXSA-N 0 0 238.331 1.250 10 30 BDEERN Cc1ccc(O)cc1C(=O)N[C@H](C)C#N ZINC000308956223 631753850 /nfs/dbraw/zinc/75/38/50/631753850.db2.gz ZHLISSVYKAWCKV-MRVPVSSYSA-N 0 0 204.229 1.343 10 30 BDEERN COC1CC(Nc2ccc(C#N)c(C)n2)C1 ZINC000309206363 632812133 /nfs/dbraw/zinc/81/21/33/632812133.db2.gz MPLGTBHIQKMMQV-UHFFFAOYSA-N 0 0 217.272 1.851 10 30 BDEERN C#CCCCCC(=O)NCC1CC(O)C1 ZINC000236487645 632948103 /nfs/dbraw/zinc/94/81/03/632948103.db2.gz WOZPEVDRNKEJOK-UHFFFAOYSA-N 0 0 209.289 1.067 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccc(F)c(OC)c1 ZINC000950757443 636082225 /nfs/dbraw/zinc/08/22/25/636082225.db2.gz DQOTWQDPTIRPCB-LLVKDONJSA-N 0 0 240.230 1.597 10 30 BDEERN C=CCC[C@H](CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000320375139 636236226 /nfs/dbraw/zinc/23/62/26/636236226.db2.gz JWHCTLUSQGNMOZ-LLVKDONJSA-N 0 0 239.290 1.948 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)OC1CCC1 ZINC000322190688 636809601 /nfs/dbraw/zinc/80/96/01/636809601.db2.gz CKTVNHGASNIKKK-WPRPVWTQSA-N 0 0 208.261 1.957 10 30 BDEERN C#CCNc1cc(C(=O)[O-])cc(CCC)[nH+]1 ZINC000166558365 640648330 /nfs/dbraw/zinc/64/83/30/640648330.db2.gz JPABSDRWLHKJSX-UHFFFAOYSA-N 0 0 218.256 1.777 10 30 BDEERN C#CCOCCC(=O)O[C@@H](C)C1CCOCC1 ZINC000166972251 640692799 /nfs/dbraw/zinc/69/27/99/640692799.db2.gz FWKVAMFKYROKQP-NSHDSACASA-N 0 0 240.299 1.385 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)OCC(F)(F)F ZINC000087305157 640869808 /nfs/dbraw/zinc/86/98/08/640869808.db2.gz QHZKBEKIXMBWRZ-NKWVEPMBSA-N 0 0 236.193 1.967 10 30 BDEERN COC1CC(Nc2ncc([N+](=O)[O-])cc2C#N)C1 ZINC000230601567 641072018 /nfs/dbraw/zinc/07/20/18/641072018.db2.gz LVXQDBLCVSLCSU-UHFFFAOYSA-N 0 0 248.242 1.451 10 30 BDEERN C#C[C@H](OC(=O)[C@@H]1CC[C@H](C)O1)C1CC1 ZINC000152403376 641569022 /nfs/dbraw/zinc/56/90/22/641569022.db2.gz JXOMRGZPJNZJJJ-LSJOCFKGSA-N 0 0 208.257 1.509 10 30 BDEERN C#CCCCCNC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000160747680 642319327 /nfs/dbraw/zinc/31/93/27/642319327.db2.gz DEPHWIZHYDPCOV-NEPJUHHUSA-N 0 0 238.331 1.657 10 30 BDEERN CON=Cc1ccc(C(=O)N[C@H]2C[C@H]2C)cc1 ZINC000255290225 642369046 /nfs/dbraw/zinc/36/90/46/642369046.db2.gz MFNXBBOOJHZLES-SKDRFNHKSA-N 0 0 232.283 1.805 10 30 BDEERN CON=Cc1ccc(C(=O)N[C@@H]2C[C@@H]2C)cc1 ZINC000255290220 642369813 /nfs/dbraw/zinc/36/98/13/642369813.db2.gz MFNXBBOOJHZLES-JOYOIKCWSA-N 0 0 232.283 1.805 10 30 BDEERN C=CCCO[C@H](C)C(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000175229880 642662026 /nfs/dbraw/zinc/66/20/26/642662026.db2.gz CBPGXXVYXOEBHY-TUAOUCFPSA-N 0 0 242.315 1.936 10 30 BDEERN C=CCOCCCC(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000175217934 642663360 /nfs/dbraw/zinc/66/33/60/642663360.db2.gz VLTLNMVUVZUPJU-RYUDHWBXSA-N 0 0 242.315 1.937 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)CC#N ZINC000233942133 642713768 /nfs/dbraw/zinc/71/37/68/642713768.db2.gz WXJDXNMEPCNFID-GUBZILKMSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@H](C#N)CNC(=O)N[C@H]1COc2ccccc21 ZINC000182619891 643042838 /nfs/dbraw/zinc/04/28/38/643042838.db2.gz XHYCFSZFGKLVNA-KOLCDFICSA-N 0 0 245.282 1.579 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@@H](C(C)(C)S)NC1=S ZINC000757132659 643255020 /nfs/dbraw/zinc/25/50/20/643255020.db2.gz DOXBZEVRCVTAEI-RQJHMYQMSA-N 0 0 244.385 1.355 10 30 BDEERN C[C@H](O)[C@H](C)NC(=O)c1cccc(C#N)c1 ZINC000346480461 643572642 /nfs/dbraw/zinc/57/26/42/643572642.db2.gz UHWLLZUJDLPBJH-IUCAKERBSA-N 0 0 218.256 1.057 10 30 BDEERN C#CCCCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000192173732 644135114 /nfs/dbraw/zinc/13/51/14/644135114.db2.gz VWJRHWAUWSDHON-NEPJUHHUSA-N 0 0 223.316 1.457 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H](O)c1ccccc1 ZINC000300404858 645897359 /nfs/dbraw/zinc/89/73/59/645897359.db2.gz BCKMYNULRSLUEV-RWMBFGLXSA-N 0 0 244.294 1.528 10 30 BDEERN C=C[C@H](C(=O)OC)N1CCC[C@H](C(C)=O)C1 ZINC000707771202 712177757 /nfs/dbraw/zinc/17/77/57/712177757.db2.gz XEFPAVJCFNTKKV-WDEREUQCSA-N 0 0 225.288 1.015 10 30 BDEERN CC(=O)[C@@H]1CCCN(C(=O)CSCC#N)C1 ZINC000707755419 712177831 /nfs/dbraw/zinc/17/78/31/712177831.db2.gz NKPSLASWBGLNAV-SNVBAGLBSA-N 0 0 240.328 1.071 10 30 BDEERN C#CC1(O)CCN(C(=O)N2CCCCC2)CC1 ZINC000708143353 712183151 /nfs/dbraw/zinc/18/31/51/712183151.db2.gz XPVOKQMJOSOVRP-UHFFFAOYSA-N 0 0 236.315 1.052 10 30 BDEERN C#CCC[C@H](O)CNC(=O)[C@@H]1CCC[C@@H]1C ZINC000717896799 712731660 /nfs/dbraw/zinc/73/16/60/712731660.db2.gz AMYDARBZDKMTOP-SDDRHHMPSA-N 0 0 223.316 1.313 10 30 BDEERN N#Cc1cc(F)c(N[C@H]2CNOC2)c(F)c1 ZINC000722487573 711759575 /nfs/dbraw/zinc/75/95/75/711759575.db2.gz QTGMQAPHGLCSEJ-ZETCQYMHSA-N 0 0 225.198 1.152 10 30 BDEERN COc1ccc(/C=C\C(=O)N[C@H](C)C#N)cc1 ZINC000700844262 712008407 /nfs/dbraw/zinc/00/84/07/712008407.db2.gz NHCSNWPSJNPOBC-DAGBOUIGSA-N 0 0 230.267 1.737 10 30 BDEERN COc1ccc(/C=C/C(=O)N[C@H](C)C#N)cc1 ZINC000700844267 712008460 /nfs/dbraw/zinc/00/84/60/712008460.db2.gz NHCSNWPSJNPOBC-VHODGJRUSA-N 0 0 230.267 1.737 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1nccn1C1CC1 ZINC000711733915 712320811 /nfs/dbraw/zinc/32/08/11/712320811.db2.gz WNJDVVDLGTWLPU-PWSUYJOCSA-N 0 0 230.315 2.000 10 30 BDEERN Cn1ncc(CN[C@H]2CCC[C@H]2C#N)c1Cl ZINC000712449488 712430727 /nfs/dbraw/zinc/43/07/27/712430727.db2.gz GDMDKQCMBPYNJU-WPRPVWTQSA-N 0 0 238.722 1.855 10 30 BDEERN CCCn1cc(CN[C@@H]2CCC[C@@H]2C#N)nn1 ZINC000714499885 712493012 /nfs/dbraw/zinc/49/30/12/712493012.db2.gz YQSKXQHZIBTBIU-ZYHUDNBSSA-N 0 0 233.319 1.470 10 30 BDEERN CC(=O)[C@H]1CCCN(c2nccnc2C#N)C1 ZINC000111691076 712688129 /nfs/dbraw/zinc/68/81/29/712688129.db2.gz BURMLSQVOFSKNS-JTQLQIEISA-N 0 0 230.271 1.154 10 30 BDEERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCC[C@@H]2C#N)C1 ZINC000718507696 712767664 /nfs/dbraw/zinc/76/76/64/712767664.db2.gz VEIUJMGVSHBZIF-VLEAKVRGSA-N 0 0 222.288 1.220 10 30 BDEERN Cc1ccc([C@H](C)NCC(=O)NCCC#N)o1 ZINC000037979140 712794202 /nfs/dbraw/zinc/79/42/02/712794202.db2.gz CWAZKMFMHZTVOM-JTQLQIEISA-N 0 0 235.287 1.269 10 30 BDEERN Cc1ccc(C#N)c(N[C@H](C)c2cn(C)nn2)n1 ZINC000720602712 712857386 /nfs/dbraw/zinc/85/73/86/712857386.db2.gz MSQQFALOIJTQHQ-SECBINFHSA-N 0 0 242.286 1.563 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H](C)c2cn(C)nn2)n1 ZINC000720602713 712857522 /nfs/dbraw/zinc/85/75/22/712857522.db2.gz MSQQFALOIJTQHQ-VIFPVBQESA-N 0 0 242.286 1.563 10 30 BDEERN CCC[C@](C)([NH2+]CC1(C#N)CC1)C(=O)[O-] ZINC000691553945 976367754 /nfs/dbraw/zinc/36/77/54/976367754.db2.gz OJNRMSCLQDEXFD-JTQLQIEISA-N 0 0 210.277 1.523 10 30 BDEERN C#CC[N@H+](CC1CC1)[C@H](CC(C)C)C(=O)[O-] ZINC000695155986 976785966 /nfs/dbraw/zinc/78/59/66/976785966.db2.gz UZADVEFNWBCVMP-GFCCVEGCSA-N 0 0 223.316 1.831 10 30 BDEERN C=CC[C@@H]([NH2+]Cc1ccsc1)C(=O)[O-] ZINC000379586570 971646546 /nfs/dbraw/zinc/64/65/46/971646546.db2.gz RFBIUBFXTYKOHF-SECBINFHSA-N 0 0 211.286 1.867 10 30 BDEERN C=CCOCC[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000692143043 954692941 /nfs/dbraw/zinc/69/29/41/954692941.db2.gz FWSRCVAIWJEHSN-UHFFFAOYSA-N 0 0 229.320 1.622 10 30 BDEERN C[C@@H]1CC[N@H+](CC2(C#N)CC2)C[C@H]1C(=O)[O-] ZINC000693450157 954752680 /nfs/dbraw/zinc/75/26/80/954752680.db2.gz KSRVJSVZFDTIHT-NXEZZACHSA-N 0 0 222.288 1.333 10 30 BDEERN CC[N@H+](CCC#N)[C@H](CC(C)C)C(=O)[O-] ZINC000710125255 955019646 /nfs/dbraw/zinc/01/96/46/955019646.db2.gz XUEFQKCJZVYKKT-SNVBAGLBSA-N 0 0 212.293 1.721 10 30 BDEERN C=C[C@@H](C(=O)[O-])[NH+]1CCC(C)(OC)CC1 ZINC000389587987 972233691 /nfs/dbraw/zinc/23/36/91/972233691.db2.gz AENJLFOFMXLSEK-VIFPVBQESA-N 0 0 213.277 1.127 10 30 BDEERN C[C@@H](CC(C)(C)C#N)[NH2+]CCCC(=O)[O-] ZINC000695728605 968959576 /nfs/dbraw/zinc/95/95/76/968959576.db2.gz JRTGMXZDPXGBRC-VIFPVBQESA-N 0 0 212.293 1.769 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1C[C@H](C)C[C@H](C(=O)[O-])C1 ZINC000709943795 969041797 /nfs/dbraw/zinc/04/17/97/969041797.db2.gz AKVHPTJKYWTIPC-MXWKQRLJSA-N 0 0 224.304 1.721 10 30 BDEERN C[C@@H](CC#N)[N@H+](C)CCC(C)(C)C(=O)[O-] ZINC000395660134 972818802 /nfs/dbraw/zinc/81/88/02/972818802.db2.gz XJIRPBHDJOATNF-VIFPVBQESA-N 0 0 212.293 1.721 10 30 BDEERN C#CCCCCC[N@H+]1CCSC[C@H]1C(=O)[O-] ZINC000686675623 976115004 /nfs/dbraw/zinc/11/50/04/976115004.db2.gz BPBXWXLTUCUXSJ-NSHDSACASA-N 0 0 241.356 1.682 10 30 BDEERN C#CC[N@H+](Cc1cccc(C(=O)[O-])n1)C(C)C ZINC000688813770 976192683 /nfs/dbraw/zinc/19/26/83/976192683.db2.gz MZKYJXMFNBVUOM-UHFFFAOYSA-N 0 0 232.283 1.623 10 30 BDEERN C[C@H]1CC[N@H+](CC2(C#N)CC2)[C@H](C(=O)[O-])C1 ZINC000691551663 976367873 /nfs/dbraw/zinc/36/78/73/976367873.db2.gz BEOUFCSOOXHFAA-UWVGGRQHSA-N 0 0 222.288 1.475 10 30 BDEERN CCCC[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(C#N)C1 ZINC000694562008 976699607 /nfs/dbraw/zinc/69/96/07/976699607.db2.gz YWZINJCCUBMBAF-ZYHUDNBSSA-N 0 0 224.304 1.865 10 30 BDEERN C=C[C@H]([NH2+][C@H]1CCCC(F)(F)C1)C(=O)[O-] ZINC000695093819 976776614 /nfs/dbraw/zinc/77/66/14/976776614.db2.gz SYGJXLRKBRPKLD-YUMQZZPRSA-N 0 0 219.231 1.793 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000695707243 976802021 /nfs/dbraw/zinc/80/20/21/976802021.db2.gz UYVUXOOJJIXHOX-KXUCPTDWSA-N 0 0 210.277 1.331 10 30 BDEERN C#C[C@H](CC)[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000701775705 977039643 /nfs/dbraw/zinc/03/96/43/977039643.db2.gz QCGOLDXRLJADAR-SECBINFHSA-N 0 0 223.297 1.948 10 30 BDEERN C=C[C@H]([NH2+]Cc1cccnc1C)C(=O)[O-] ZINC000705544766 977282388 /nfs/dbraw/zinc/28/23/88/977282388.db2.gz LBVBCSOZZTXYIY-JTQLQIEISA-N 0 0 206.245 1.119 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCCC12CC2)C(=O)[O-] ZINC000707041181 977373759 /nfs/dbraw/zinc/37/37/59/977373759.db2.gz IYGBGRUOBMJKNM-ZJUUUORDSA-N 0 0 209.289 1.796 10 30 BDEERN C#CC1(O)CC[NH+]([C@@H](CCCC)C(=O)[O-])CC1 ZINC000708149449 977415309 /nfs/dbraw/zinc/41/53/09/977415309.db2.gz SEHWEWQOBILGGJ-NSHDSACASA-N 0 0 239.315 1.090 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710169081 977489471 /nfs/dbraw/zinc/48/94/71/977489471.db2.gz BVDJJCPFTZCMMP-UMNHJUIQSA-N 0 0 224.304 1.721 10 30 BDEERN C#CCC[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC000711644307 977560255 /nfs/dbraw/zinc/56/02/55/977560255.db2.gz FFGKUPWSQYHAIT-PWSUYJOCSA-N 0 0 207.273 1.339 10 30 BDEERN CCc1cc(C#CC(=O)OC(C)(C)C)n[nH]1 ZINC000685954284 538899285 /nfs/dbraw/zinc/89/92/85/538899285.db2.gz UQLSPEWKTJRJHE-UHFFFAOYSA-N 0 0 220.272 1.665 10 30 BDEERN C[C@@H](C#CC(=O)OC(C)(C)C)n1cccn1 ZINC000685954659 538899333 /nfs/dbraw/zinc/89/93/33/538899333.db2.gz XZEOIFTYOHBSGX-JTQLQIEISA-N 0 0 220.272 1.789 10 30 BDEERN C#Cc1nc2ccccc2n1CCOC ZINC000685963619 538910644 /nfs/dbraw/zinc/91/06/44/538910644.db2.gz AVBZCTWJZVJTJH-UHFFFAOYSA-N 0 0 200.241 1.664 10 30 BDEERN C#Cc1nc2cc(C(F)(F)F)cnc2[nH]1 ZINC000685963718 538910551 /nfs/dbraw/zinc/91/05/51/538910551.db2.gz DBSSXGLACWPSRT-UHFFFAOYSA-N 0 0 211.146 1.958 10 30 BDEERN C[C@@H](NC(=O)OC(C)(C)C)C(=O)CC[C@@H]1CO1 ZINC000685959832 538907056 /nfs/dbraw/zinc/90/70/56/538907056.db2.gz ZWLZPPOZXAXTNE-RKDXNWHRSA-N 0 0 243.303 1.648 10 30 BDEERN C#CCC(=O)[C@@H]1C[C@@H]1CNC(=O)OC(C)(C)C ZINC000685962129 538909117 /nfs/dbraw/zinc/90/91/17/538909117.db2.gz VPDOOPLIBKOKPZ-NXEZZACHSA-N 0 0 237.299 1.740 10 30 BDEERN C#CCC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1 ZINC000685962311 538909149 /nfs/dbraw/zinc/90/91/49/538909149.db2.gz CFALJGOTUUEQEB-UHFFFAOYSA-N 0 0 237.299 1.978 10 30 BDEERN CCC(=O)C(=N)CN(C)Cc1ccccc1 ZINC000685962116 538909165 /nfs/dbraw/zinc/90/91/65/538909165.db2.gz UUJBMVLDQAWMHU-LBPRGKRZSA-N 0 0 218.300 1.201 10 30 BDEERN C#CC(=O)[C@H]1C[C@H]1CNC(=O)OC(C)(C)C ZINC000685962032 538909388 /nfs/dbraw/zinc/90/93/88/538909388.db2.gz RWEBERNDMLDTHY-IUCAKERBSA-N 0 0 223.272 1.350 10 30 BDEERN Cc1cc(C)nc(N(C)[C@@H](C)C/C(N)=N/O)n1 ZINC000063090220 177937268 /nfs/dbraw/zinc/93/72/68/177937268.db2.gz OGCHDYZXMHYKID-VIFPVBQESA-N 0 0 237.307 1.055 10 30 BDEERN Cc1csc(N2CCN([C@H](C)C#N)CC2)n1 ZINC000070996005 136210907 /nfs/dbraw/zinc/21/09/07/136210907.db2.gz DALAIYQSKICGEU-SNVBAGLBSA-N 0 0 236.344 1.486 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]1(C)[C@H](C)OC ZINC000229433553 538916856 /nfs/dbraw/zinc/91/68/56/538916856.db2.gz DHWXEPGSKDIREM-LSJOCFKGSA-N 0 0 216.277 1.378 10 30 BDEERN C=CCCCN(C)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000155640500 136213354 /nfs/dbraw/zinc/21/33/54/136213354.db2.gz AZQUACMKURWIHS-QWRGUYRKSA-N 0 0 211.305 1.979 10 30 BDEERN Cc1cc(CNC[C@@H](C)C#N)c(C)n1C ZINC000054181597 178022564 /nfs/dbraw/zinc/02/25/64/178022564.db2.gz CWCPTDCBEMNSEF-VIFPVBQESA-N 0 0 205.305 1.891 10 30 BDEERN CCOC(=O)c1c(Cl)cncc1C#N ZINC000307443885 398167629 /nfs/dbraw/zinc/16/76/29/398167629.db2.gz CLQMUFYVAIHQGF-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN C#CCC(=O)Nc1ccncc1Br ZINC000232481576 398190605 /nfs/dbraw/zinc/19/06/05/398190605.db2.gz ZQRTUGLKWQJDSJ-UHFFFAOYSA-N 0 0 239.072 1.806 10 30 BDEERN C[C@H](N(C)S(=O)(=O)CCC#N)C1(C)CC1 ZINC000408460668 398192906 /nfs/dbraw/zinc/19/29/06/398192906.db2.gz QCOGQZJXLLTJCY-VIFPVBQESA-N 0 0 230.333 1.350 10 30 BDEERN Cc1cc(N2CC[C@@](C)(O)C2)c(C#N)c(C)n1 ZINC000227594151 178117800 /nfs/dbraw/zinc/11/78/00/178117800.db2.gz QHJWXSCLKCFYKU-CYBMUJFWSA-N 0 0 231.299 1.531 10 30 BDEERN C[C@H](C#N)C(=O)N[C@H](C)c1nccs1 ZINC000070732783 361743992 /nfs/dbraw/zinc/74/39/92/361743992.db2.gz HHKWKHMJXPPZTD-RNFRBKRXSA-N 0 0 209.274 1.480 10 30 BDEERN C[C@@H](C#N)C(=O)N[C@@H](C)c1nccs1 ZINC000070732780 361744560 /nfs/dbraw/zinc/74/45/60/361744560.db2.gz HHKWKHMJXPPZTD-BQBZGAKWSA-N 0 0 209.274 1.480 10 30 BDEERN COC(=O)C#Cc1cc(C)ccc1OC ZINC000070835282 361778975 /nfs/dbraw/zinc/77/89/75/361778975.db2.gz YWJZXAPGTZFVBR-UHFFFAOYSA-N 0 0 204.225 1.528 10 30 BDEERN Cc1cc([N+](=O)[O-])ccc1-n1cnc(C#N)n1 ZINC000061843166 178270696 /nfs/dbraw/zinc/27/06/96/178270696.db2.gz JFPBYTWUAFZOPN-UHFFFAOYSA-N 0 0 229.199 1.356 10 30 BDEERN Cc1ccc(-c2nnc(NC(=N)N)s2)cc1 ZINC000027999712 178341028 /nfs/dbraw/zinc/34/10/28/178341028.db2.gz CJJPSCAQLONJKR-UHFFFAOYSA-N 0 0 233.300 1.418 10 30 BDEERN C[C@H](S)C(=O)NCc1ccccc1F ZINC000235558234 344000532 /nfs/dbraw/zinc/00/05/32/344000532.db2.gz WHNPYDUDSMCRHF-ZETCQYMHSA-N 0 0 213.277 1.760 10 30 BDEERN C#CC(=O)[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C ZINC000405798126 538961303 /nfs/dbraw/zinc/96/13/03/538961303.db2.gz OIIFTISLFOSHEO-NXEZZACHSA-N 0 0 237.299 1.882 10 30 BDEERN C#CC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCC1 ZINC000405866574 538961474 /nfs/dbraw/zinc/96/14/74/538961474.db2.gz AHRPGDGHAZZECE-LLVKDONJSA-N 0 0 237.299 1.882 10 30 BDEERN COc1cc(C[C@@](C)(C#N)NC(C)=O)ccc1O ZINC000005197050 342759819 /nfs/dbraw/zinc/75/98/19/342759819.db2.gz LWNXUHPNXYVCQA-ZDUSSCGKSA-N 0 0 248.282 1.362 10 30 BDEERN C[C@H](Nc1ccc(C#N)nn1)[C@H]1CCCO1 ZINC000301840153 398290874 /nfs/dbraw/zinc/29/08/74/398290874.db2.gz OQWKQVJHSREGKO-WCBMZHEXSA-N 0 0 218.260 1.328 10 30 BDEERN C=C[C@@H](NN)[C@H]1Cc2ccccc2S1 ZINC000097752884 342837624 /nfs/dbraw/zinc/83/76/24/342837624.db2.gz IJARZVNUYAQFJE-MWLCHTKSSA-N 0 0 206.314 1.721 10 30 BDEERN C[C@H]1OCC[C@]1(C#N)NCc1ccccc1 ZINC000134417194 342840851 /nfs/dbraw/zinc/84/08/51/342840851.db2.gz LEVAOXACCWUFIF-DGCLKSJQSA-N 0 0 216.284 1.847 10 30 BDEERN C[C@@H](C#N)CN(C)c1cc(Cl)ncn1 ZINC000042462086 362001235 /nfs/dbraw/zinc/00/12/35/362001235.db2.gz DTWUTMOJZSZZMA-ZETCQYMHSA-N 0 0 210.668 1.726 10 30 BDEERN C=CC1CCN(C(=O)N[C@H]2CCO[C@H]2C)CC1 ZINC000134455123 342855124 /nfs/dbraw/zinc/85/51/24/342855124.db2.gz BJSYFDXAIOMIAS-JQWIXIFHSA-N 0 0 238.331 1.771 10 30 BDEERN C=CCC[C@@](C)(C(=O)OCC)S(C)(=O)=O ZINC000216617765 342878884 /nfs/dbraw/zinc/87/88/84/342878884.db2.gz BBWWFZWFWHKJHO-JTQLQIEISA-N 0 0 234.317 1.319 10 30 BDEERN CCC(CC)[C@H](C)NC(=O)[C@H](CC)/C(N)=N/O ZINC000104448367 168405461 /nfs/dbraw/zinc/40/54/61/168405461.db2.gz UQGVEYBCUXGIDP-WCBMZHEXSA-N 0 0 243.351 1.700 10 30 BDEERN Cc1cnc([C@H](C#N)CO)c(Br)c1 ZINC000097847246 342901922 /nfs/dbraw/zinc/90/19/22/342901922.db2.gz AWRXYNPJPQYXKM-SSDOTTSWSA-N 0 0 241.088 1.752 10 30 BDEERN CCN(C)c1noc(Cc2ccc(C#N)cc2)n1 ZINC000234008769 342939553 /nfs/dbraw/zinc/93/95/53/342939553.db2.gz PCZOOAVQJJJBCB-UHFFFAOYSA-N 0 0 242.282 1.988 10 30 BDEERN CC[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000043557795 343143912 /nfs/dbraw/zinc/14/39/12/343143912.db2.gz FXCCHHWPPXNSFD-SECBINFHSA-N 0 0 227.260 1.902 10 30 BDEERN C=CCN(CCOC)C(=O)C1[C@H]2[C@H]1[C@H]1CC[C@H]2C1 ZINC000248963446 136273702 /nfs/dbraw/zinc/27/37/02/136273702.db2.gz GRCMFFQUGJFZRR-WUHRBBMRSA-N 0 0 249.354 1.940 10 30 BDEERN C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@](N)(C#N)C1 ZINC000401758742 343218858 /nfs/dbraw/zinc/21/88/58/343218858.db2.gz ARZDGGODONZJQD-JOYOIKCWSA-N 0 0 239.319 1.484 10 30 BDEERN C=C(C)CN1CCO[C@H](C)[C@H]1c1nc(C)no1 ZINC000408045869 133467369 /nfs/dbraw/zinc/46/73/69/133467369.db2.gz ITWJICAVDFXIAO-KOLCDFICSA-N 0 0 237.303 1.716 10 30 BDEERN C(=N/CCCN1CCOCC1)\c1ccncc1 ZINC000034432585 343270889 /nfs/dbraw/zinc/27/08/89/343270889.db2.gz SUJQJLHQUGUHJV-NTCAYCPXSA-N 0 0 233.315 1.223 10 30 BDEERN CN1CCN(C(=O)[C@@H]2CC=CCC2)C[C@@H]1C#N ZINC000274591557 136285311 /nfs/dbraw/zinc/28/53/11/136285311.db2.gz JFXJLDFMUACVBY-NEPJUHHUSA-N 0 0 233.315 1.009 10 30 BDEERN O=[N+]([O-])c1ccccc1COC[C@@H]1CO1 ZINC000039318416 343388468 /nfs/dbraw/zinc/38/84/68/343388468.db2.gz ZEPUJMUGXNTOKH-SECBINFHSA-N 0 0 209.201 1.510 10 30 BDEERN CCOC(=O)CCc1nc2cc(C#N)ccc2[nH]1 ZINC000201917561 343392266 /nfs/dbraw/zinc/39/22/66/343392266.db2.gz JXGGAULCKXKWBM-UHFFFAOYSA-N 0 0 243.266 1.930 10 30 BDEERN CCOC(=O)CCC(=O)Nc1ccc(C#N)cn1 ZINC000148813180 343399643 /nfs/dbraw/zinc/39/96/43/343399643.db2.gz MBJHNKNRLKLUIS-UHFFFAOYSA-N 0 0 247.254 1.235 10 30 BDEERN C[C@H]1CC[C@H](C(=O)N(CC#N)C2CC2)O1 ZINC000335730874 136348490 /nfs/dbraw/zinc/34/84/90/136348490.db2.gz RBNDOHHRCYPTDL-WCBMZHEXSA-N 0 0 208.261 1.068 10 30 BDEERN Cn1cccc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000335737789 136350962 /nfs/dbraw/zinc/35/09/62/136350962.db2.gz UPFWFZAVYKYYOD-UWVGGRQHSA-N 0 0 217.272 1.447 10 30 BDEERN C[C@]1(C(=O)N[C@H]2CCC[C@H]2C#N)CCOC1 ZINC000349203247 136331248 /nfs/dbraw/zinc/33/12/48/136331248.db2.gz RWUDPBCOIIKQHH-NHCYSSNCSA-N 0 0 222.288 1.221 10 30 BDEERN O=C(NC1CCOCC1)c1cnn2ccncc12 ZINC000329327198 136365061 /nfs/dbraw/zinc/36/50/61/136365061.db2.gz JVSFPPWTTMDIFI-UHFFFAOYSA-N 0 0 246.270 1.213 10 30 BDEERN Cn1cc(C#N)c(NC(=O)OC(C)(C)C)n1 ZINC000127147023 343570098 /nfs/dbraw/zinc/57/00/98/343570098.db2.gz BUNKEMRQQDLZCL-UHFFFAOYSA-N 0 0 222.248 1.639 10 30 BDEERN Cn1cnc(CN[C@H]2CCC[C@@H]2C#N)c1 ZINC000379790738 343626258 /nfs/dbraw/zinc/62/62/58/343626258.db2.gz JESSOJCQRKWRGD-KOLCDFICSA-N 0 0 204.277 1.202 10 30 BDEERN Cn1cnc(CN[C@H]2CCC[C@H]2C#N)c1 ZINC000379790740 343626299 /nfs/dbraw/zinc/62/62/99/343626299.db2.gz JESSOJCQRKWRGD-ONGXEEELSA-N 0 0 204.277 1.202 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]12CCO[C@H](C(C)C)C2 ZINC000300023198 537801544 /nfs/dbraw/zinc/80/15/44/537801544.db2.gz CCCJPENHCKNDTN-GDPRMGEGSA-N 0 0 248.706 1.699 10 30 BDEERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061889795 343730084 /nfs/dbraw/zinc/73/00/84/343730084.db2.gz FTQCAQIRBYMOEA-RKDXNWHRSA-N 0 0 216.306 1.006 10 30 BDEERN COC(=O)C#Cc1cncc2ccccc12 ZINC000135336083 343788245 /nfs/dbraw/zinc/78/82/45/343788245.db2.gz LPJJPOOHVVVQAQ-UHFFFAOYSA-N 0 0 211.220 1.759 10 30 BDEERN Cc1cc(C)nc(OCC2(C=O)CC2)n1 ZINC000409433267 343832211 /nfs/dbraw/zinc/83/22/11/343832211.db2.gz QWENDTZAROZFJX-UHFFFAOYSA-N 0 0 206.245 1.451 10 30 BDEERN N#CCC(=O)N(C1CC1)[C@H]1CCSC1 ZINC000409436184 343838237 /nfs/dbraw/zinc/83/82/37/343838237.db2.gz YMXPBCKFQDFKQN-VIFPVBQESA-N 0 0 210.302 1.397 10 30 BDEERN C#CCn1ccn2nc(-c3ccncc3)cc12 ZINC000409436956 343841797 /nfs/dbraw/zinc/84/17/97/343841797.db2.gz APCWDICNFWRPPX-UHFFFAOYSA-N 0 0 222.251 1.831 10 30 BDEERN C=CCn1c(=O)[nH]c(=O)cc1-c1ccccc1 ZINC000409438714 343844759 /nfs/dbraw/zinc/84/47/59/343844759.db2.gz NXNXHHWRUIWCDC-UHFFFAOYSA-N 0 0 228.251 1.802 10 30 BDEERN N#C[C@@H](c1ccccc1F)N1CC(O)C1 ZINC000409441802 343861003 /nfs/dbraw/zinc/86/10/03/343861003.db2.gz RCTHRGYCNPZFSB-NSHDSACASA-N 0 0 206.220 1.067 10 30 BDEERN C#CCn1nc(-c2cccnc2)cc1CC#N ZINC000409443342 343867287 /nfs/dbraw/zinc/86/72/87/343867287.db2.gz LLVPJXAIJPJNRA-UHFFFAOYSA-N 0 0 222.251 1.644 10 30 BDEERN C[C@@H]1CCC[C@@H]1CNC(=O)C#CBr ZINC000306904545 343898245 /nfs/dbraw/zinc/89/82/45/343898245.db2.gz KANJESPHKOAKAC-RKDXNWHRSA-N 0 0 244.132 1.895 10 30 BDEERN C[C@H](NC(=O)C#CBr)C(F)F ZINC000307586116 343939867 /nfs/dbraw/zinc/93/98/67/343939867.db2.gz OSIBPRZTQCXRTE-BYPYZUCNSA-N 0 0 226.020 1.112 10 30 BDEERN CN[C@H](C#N)c1cncc(Br)c1 ZINC000135130017 343941613 /nfs/dbraw/zinc/94/16/13/343941613.db2.gz COEBPMOTBSNKEL-MRVPVSSYSA-N 0 0 226.077 1.628 10 30 BDEERN C[C@@H]1CN(C(=O)C#CBr)C(C)(C)C1 ZINC000307534730 343942926 /nfs/dbraw/zinc/94/29/26/343942926.db2.gz OIELDPVVCKMTBY-QMMMGPOBSA-N 0 0 244.132 1.989 10 30 BDEERN O=C(C#CBr)N[C@@H]1CC12CCCC2 ZINC000307423405 343934081 /nfs/dbraw/zinc/93/40/81/343934081.db2.gz PIZUDQXMOWKQDY-MRVPVSSYSA-N 0 0 242.116 1.791 10 30 BDEERN CC(C)(C)C#CC[C@@H](NN)C(C)(F)F ZINC000307459217 343934432 /nfs/dbraw/zinc/93/44/32/343934432.db2.gz FCDZDJJEJBLXCP-MRVPVSSYSA-N 0 0 204.264 1.913 10 30 BDEERN C#CCCNc1[nH+]ccc(C)c1C(=O)[O-] ZINC000135238133 343974632 /nfs/dbraw/zinc/97/46/32/343974632.db2.gz HPMXACBBMYJUMT-UHFFFAOYSA-N 0 0 204.229 1.523 10 30 BDEERN C[C@H](NC(=O)C#CBr)C(F)(F)F ZINC000307613338 343952080 /nfs/dbraw/zinc/95/20/80/343952080.db2.gz JQZDIIVRAVEKTO-BYPYZUCNSA-N 0 0 244.010 1.409 10 30 BDEERN COC(=O)c1cc(C#N)c(F)cc1OC ZINC000165664886 343955420 /nfs/dbraw/zinc/95/54/20/343955420.db2.gz FZKQUEIVRVGCHM-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)C1CCC2CC1 ZINC000079185686 343957553 /nfs/dbraw/zinc/95/75/53/343957553.db2.gz GGSCCYKRMUHCQT-UHFFFAOYSA-N 0 0 218.252 1.785 10 30 BDEERN C#CCSCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000187982226 166202837 /nfs/dbraw/zinc/20/28/37/166202837.db2.gz JMPABJZRMNQQPR-QWRGUYRKSA-N 0 0 241.356 1.284 10 30 BDEERN COC(=O)CCC(=O)c1ccc(F)c(C#N)c1 ZINC000234686252 344197019 /nfs/dbraw/zinc/19/70/19/344197019.db2.gz KLPOEEBBVGNWBO-UHFFFAOYSA-N 0 0 235.214 1.833 10 30 BDEERN N#CCN[C@@H]1CCCC[C@@H]1n1cccn1 ZINC000128059615 344203481 /nfs/dbraw/zinc/20/34/81/344203481.db2.gz NCDIBKLIOYSAPH-MNOVXSKESA-N 0 0 204.277 1.480 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C=O ZINC000142674958 344324737 /nfs/dbraw/zinc/32/47/37/344324737.db2.gz PGDSCQCOSNPCDA-CIUDSAMLSA-N 0 0 211.261 1.441 10 30 BDEERN C#CCNc1ncc(N)cc1Br ZINC000236367568 344357739 /nfs/dbraw/zinc/35/77/39/344357739.db2.gz YEWJEISNFJDNOD-UHFFFAOYSA-N 0 0 226.077 1.471 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408330111 344509422 /nfs/dbraw/zinc/50/94/22/344509422.db2.gz PSDWUBHKWHQHJX-USZNOCQGSA-N 0 0 236.315 1.610 10 30 BDEERN N#Cc1cc(COc2ccccc2)ncn1 ZINC000409436683 344463388 /nfs/dbraw/zinc/46/33/88/344463388.db2.gz UPEJXEKECPEKSM-UHFFFAOYSA-N 0 0 211.224 1.927 10 30 BDEERN Cc1nccc(CN[C@H]2CCCC[C@H]2C#N)n1 ZINC000054825892 344472393 /nfs/dbraw/zinc/47/23/93/344472393.db2.gz WFUYTCCTRNFOBX-AAEUAGOBSA-N 0 0 230.315 1.957 10 30 BDEERN N#Cc1ccc(C(N)=O)cc1OC(F)(F)F ZINC000396094803 344600102 /nfs/dbraw/zinc/60/01/02/344600102.db2.gz JMPSBGUJFSFIMV-UHFFFAOYSA-N 0 0 230.145 1.556 10 30 BDEERN Cc1conc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000259672128 344682121 /nfs/dbraw/zinc/68/21/21/344682121.db2.gz AYTXCDMTDYURBR-DTWKUNHWSA-N 0 0 219.244 1.405 10 30 BDEERN CCN(CC)C(=O)ONC(=O)OC(C)(C)C ZINC000117621684 344748755 /nfs/dbraw/zinc/74/87/55/344748755.db2.gz IGHYZOHMSBUVDO-UHFFFAOYSA-N 0 0 232.280 1.905 10 30 BDEERN Cc1nccc(C(=O)N[C@H]2CCC[C@@H]2C#N)n1 ZINC000260047286 344704793 /nfs/dbraw/zinc/70/47/93/344704793.db2.gz WUWYZQYUNFLDKO-ZJUUUORDSA-N 0 0 230.271 1.207 10 30 BDEERN C=C(C)CN1CCCC[C@@H]1c1nc(=O)[nH][nH]1 ZINC000289368217 344711698 /nfs/dbraw/zinc/71/16/98/344711698.db2.gz OUDHLCSPFNKPIC-SECBINFHSA-N 0 0 222.292 1.201 10 30 BDEERN CCOC(=O)CC1([C@@H]2CO2)CCOCC1 ZINC000675052683 537859758 /nfs/dbraw/zinc/85/97/58/537859758.db2.gz HRXFMLUYXNVUGK-VIFPVBQESA-N 0 0 214.261 1.135 10 30 BDEERN N#Cc1ccncc1N1CCn2ccnc2C1 ZINC000135606511 344787776 /nfs/dbraw/zinc/78/77/76/344787776.db2.gz RBDAALWIHCRDQW-UHFFFAOYSA-N 0 0 225.255 1.170 10 30 BDEERN C[C@H](OS(C)(=O)=O)c1cccc(C#N)c1 ZINC000166210451 344791922 /nfs/dbraw/zinc/79/19/22/344791922.db2.gz PYPKRZBYGIVOJR-QMMMGPOBSA-N 0 0 225.269 1.595 10 30 BDEERN CS[C@@H]1CC[C@H](NC(=O)CS)C1 ZINC000235130167 344804812 /nfs/dbraw/zinc/80/48/12/344804812.db2.gz WALIXLJVKFFQEJ-NKWVEPMBSA-N 0 0 205.348 1.317 10 30 BDEERN Cc1cc([C@@H](C)OS(C)(=O)=O)c(C)o1 ZINC000166229828 344807332 /nfs/dbraw/zinc/80/73/32/344807332.db2.gz HSWRZDJLMDWKSX-MRVPVSSYSA-N 0 0 218.274 1.934 10 30 BDEERN CC(C)(C#N)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000044352064 534969866 /nfs/dbraw/zinc/96/98/66/534969866.db2.gz VJIQYTXJFCRJDB-WDEREUQCSA-N 0 0 236.315 1.706 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCC[C@@H](C)C1 ZINC000235264319 344864016 /nfs/dbraw/zinc/86/40/16/344864016.db2.gz QKQOGISDTJKZRQ-HLTSFMKQSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCCSC1 ZINC000235292938 344875195 /nfs/dbraw/zinc/87/51/95/344875195.db2.gz LUUNBZNNRKPKIG-RQJHMYQMSA-N 0 0 205.348 1.317 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCO[C@H]1C ZINC000120068190 344875719 /nfs/dbraw/zinc/87/57/19/344875719.db2.gz MTLULVVVEAFLQR-WDEREUQCSA-N 0 0 209.289 1.474 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000235374700 344897601 /nfs/dbraw/zinc/89/76/01/344897601.db2.gz PYVSNCITXZNFRW-IWSPIJDZSA-N 0 0 201.335 1.809 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]1(C)C(C)(C)OC ZINC000300954898 537872126 /nfs/dbraw/zinc/87/21/26/537872126.db2.gz HLSZKBVHVUOWMU-BDAKNGLRSA-N 0 0 222.668 1.308 10 30 BDEERN C[C@H](S)C(=O)N(C)[C@H]1CCSC1 ZINC000235547243 344937034 /nfs/dbraw/zinc/93/70/34/344937034.db2.gz DKEJJJPTFIHZIK-BQBZGAKWSA-N 0 0 205.348 1.269 10 30 BDEERN C[C@](O)(C=O)Cc1c(F)cccc1F ZINC000166636139 344947870 /nfs/dbraw/zinc/94/78/70/344947870.db2.gz RNGPGWPEJNQSHS-SNVBAGLBSA-N 0 0 200.184 1.457 10 30 BDEERN CN(CC[C@H]1CCCO1)C(=O)C1(C#N)CCC1 ZINC000408256973 344948982 /nfs/dbraw/zinc/94/89/82/344948982.db2.gz NPRCNAFMUMJDHW-LLVKDONJSA-N 0 0 236.315 1.708 10 30 BDEERN CC[C@H]1OCCC[C@@H]1C(=O)N(CC)CC#N ZINC000408269544 344997284 /nfs/dbraw/zinc/99/72/84/344997284.db2.gz KDRQCCSHHBZGKE-WDEREUQCSA-N 0 0 224.304 1.564 10 30 BDEERN Cc1nc(N[C@@H]2C[C@H]2CO)c(Cl)cc1C#N ZINC000309706539 323082670 /nfs/dbraw/zinc/08/26/70/323082670.db2.gz OSXCQSFWCCGVII-WCBMZHEXSA-N 0 0 237.690 1.708 10 30 BDEERN N#Cc1cc(C=O)c(OC(F)(F)F)cn1 ZINC000238540147 345071190 /nfs/dbraw/zinc/07/11/90/345071190.db2.gz JALXSWQSKVCVEH-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1cccc(Br)c1C(N)=O ZINC000238576906 345082367 /nfs/dbraw/zinc/08/23/67/345082367.db2.gz MBWNCCZMIPYFLB-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN N#Cc1nc(OC(F)(F)F)ccc1O ZINC000238721182 345118776 /nfs/dbraw/zinc/11/87/76/345118776.db2.gz VZWZSNRXFPRPCT-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1O ZINC000238726485 345121258 /nfs/dbraw/zinc/12/12/58/345121258.db2.gz DWWKIIBSJFOQOV-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cnc1N ZINC000238696163 345111740 /nfs/dbraw/zinc/11/17/40/345111740.db2.gz LDFRSXJTYMAHPX-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN Cc1nn(C)c(N[C@@H]2CCC[C@@H]2C#N)c1[N+](=O)[O-] ZINC000408329488 345176758 /nfs/dbraw/zinc/17/67/58/345176758.db2.gz NCRXHXKDTJFBNF-RKDXNWHRSA-N 0 0 249.274 1.741 10 30 BDEERN C#C[C@@H](C[C@@H](C)O)NC(=O)OC(C)(C)C ZINC000039093722 166212580 /nfs/dbraw/zinc/21/25/80/166212580.db2.gz QPYOYFVRLBOWGP-BDAKNGLRSA-N 0 0 213.277 1.284 10 30 BDEERN COC1=CC(=O)C2=C(C1=O)[C@H](C)C=C[C@H]2C ZINC000079237046 345220381 /nfs/dbraw/zinc/22/03/81/345220381.db2.gz BDTZCSVHAOIPKF-HTQZYQBOSA-N 0 0 218.252 1.807 10 30 BDEERN C#C[C@H](NN)c1cccc(Br)c1C ZINC000158123469 345302983 /nfs/dbraw/zinc/30/29/83/345302983.db2.gz ZKLYWMXDCSKHOF-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN C#CCNC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000158720614 345367443 /nfs/dbraw/zinc/36/74/43/345367443.db2.gz XZFWVISKPJVIGS-NWDGAFQWSA-N 0 0 205.301 1.952 10 30 BDEERN C#CCCNc1nc(Cl)nnc1Cl ZINC000229302756 345493984 /nfs/dbraw/zinc/49/39/84/345493984.db2.gz GOGIJTRYVWBHJH-UHFFFAOYSA-N 0 0 217.059 1.614 10 30 BDEERN CC(=O)CN=C1NC(=Nc2ccccc2)S1 ZINC000005495266 345776229 /nfs/dbraw/zinc/77/62/29/345776229.db2.gz MSJOVFDDXBBJBC-UHFFFAOYSA-N 0 0 233.296 1.956 10 30 BDEERN C[C@](O)(C=O)c1scnc1Br ZINC000235716236 345793531 /nfs/dbraw/zinc/79/35/31/345793531.db2.gz WTEWKIKAFHXFTO-LURJTMIESA-N 0 0 236.090 1.312 10 30 BDEERN N#Cc1ccccc1-c1nc(N)nn2cccc12 ZINC000142956001 345864487 /nfs/dbraw/zinc/86/44/87/345864487.db2.gz GRYPHLULRLYZEA-UHFFFAOYSA-N 0 0 235.250 1.850 10 30 BDEERN COc1ccccc1OCCOS(C)(=O)=O ZINC000034525470 345830753 /nfs/dbraw/zinc/83/07/53/345830753.db2.gz FTOVKKQOBKRRNM-UHFFFAOYSA-N 0 0 246.284 1.050 10 30 BDEERN C#C[C@H](C)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000166866485 345915482 /nfs/dbraw/zinc/91/54/82/345915482.db2.gz BTTPJADQRWLXHV-ZETCQYMHSA-N 0 0 204.229 1.522 10 30 BDEERN COc1cc(C#C[C@@H](C)O)cc(OC)c1 ZINC000095631985 346079777 /nfs/dbraw/zinc/07/97/77/346079777.db2.gz XBWOMCMIGQEPSO-SECBINFHSA-N 0 0 206.241 1.436 10 30 BDEERN COC(=O)c1cc2[nH]ccc2cc1C#N ZINC000096321127 346113001 /nfs/dbraw/zinc/11/30/01/346113001.db2.gz SJSXUVJIRVXRNT-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN C#C[C@@H](C)Nc1nc(N)cc(Br)n1 ZINC000167245303 346219715 /nfs/dbraw/zinc/21/97/15/346219715.db2.gz LXQWGNDGQQHVPJ-RXMQYKEDSA-N 0 0 241.092 1.255 10 30 BDEERN N#C[C@@H](N)c1ccc(Br)o1 ZINC000034344486 346249795 /nfs/dbraw/zinc/24/97/95/346249795.db2.gz VIKNUQDXBNINCZ-SCSAIBSYSA-N 0 0 201.023 1.565 10 30 BDEERN OCCCCCC#CI ZINC000034411381 346267178 /nfs/dbraw/zinc/26/71/78/346267178.db2.gz JXXDQHVDDPYBHS-UHFFFAOYSA-N 0 0 238.068 1.935 10 30 BDEERN Cc1cccc(C(=O)NC[C@H](C)/C(N)=N/O)c1C ZINC000054155405 179018414 /nfs/dbraw/zinc/01/84/14/179018414.db2.gz IUTATVNVZSHUBB-VIFPVBQESA-N 0 0 249.314 1.416 10 30 BDEERN C[C@H](C#N)OCCn1cc(Cl)c(N)n1 ZINC000308563319 537966086 /nfs/dbraw/zinc/96/60/86/537966086.db2.gz XFQKYEDFTORXNU-ZCFIWIBFSA-N 0 0 214.656 1.047 10 30 BDEERN CC/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000215957562 349957880 /nfs/dbraw/zinc/95/78/80/349957880.db2.gz SPPFEOCSXKRHOG-DHZHZOJOSA-N 0 0 226.301 1.669 10 30 BDEERN N#Cc1nccnc1N[C@H]1CCC[C@H]1C#N ZINC000381607343 346420795 /nfs/dbraw/zinc/42/07/95/346420795.db2.gz QUDNJUAPFSEPOU-IUCAKERBSA-N 0 0 213.244 1.452 10 30 BDEERN Cc1cnc([C@H](C)Nc2cncc(C#N)n2)o1 ZINC000401235456 346502546 /nfs/dbraw/zinc/50/25/46/346502546.db2.gz QSJIMRVUXPPVCW-QMMMGPOBSA-N 0 0 229.243 1.818 10 30 BDEERN COCC1(CC(=O)N[C@H]2CCC[C@@H]2C#N)CC1 ZINC000401381248 346663027 /nfs/dbraw/zinc/66/30/27/346663027.db2.gz ZODTVYUCQBMJRC-MNOVXSKESA-N 0 0 236.315 1.612 10 30 BDEERN COC(=O)C1=NCC(Br)=CC1=O ZINC000307874411 346705332 /nfs/dbraw/zinc/70/53/32/346705332.db2.gz CCVSNEGWBLJBHX-SREVYHEPSA-N 0 0 232.033 1.292 10 30 BDEERN Cc1ncc(CN[C@H]2CCC[C@@H]2C#N)cn1 ZINC000309717976 347145429 /nfs/dbraw/zinc/14/54/29/347145429.db2.gz UVUQIHRAPPKMDX-NEPJUHHUSA-N 0 0 216.288 1.567 10 30 BDEERN CC[N@@H+]1CCC[C@@H]1CN(C)c1nccnc1C#N ZINC000092631319 347210731 /nfs/dbraw/zinc/21/07/31/347210731.db2.gz ZZPUHSKFGPZTNZ-LLVKDONJSA-N 0 0 245.330 1.269 10 30 BDEERN CCCNc1ncc(C(=O)OC)cc1C#N ZINC000118090235 347215723 /nfs/dbraw/zinc/21/57/23/347215723.db2.gz RUMSMTVGCPJAMM-UHFFFAOYSA-N 0 0 219.244 1.562 10 30 BDEERN N#CCN(C[C@H]1CCC[C@@H](O)C1)C1CC1 ZINC000590603652 347476642 /nfs/dbraw/zinc/47/66/42/347476642.db2.gz ZOOFJBHGDDDFJY-CMPLNLGQSA-N 0 0 208.305 1.525 10 30 BDEERN Cc1ccccc1CN1C[C@@H](C#N)CC1=O ZINC000011893910 179277033 /nfs/dbraw/zinc/27/70/33/179277033.db2.gz YNNPOVAOVOYKHX-LLVKDONJSA-N 0 0 214.268 1.867 10 30 BDEERN COC(=O)CC[C@H](O)C#C[Si](C)(C)C ZINC000196048410 347774161 /nfs/dbraw/zinc/77/41/61/347774161.db2.gz VMVWFJDZNOOKIW-VIFPVBQESA-N 0 0 214.337 1.181 10 30 BDEERN C=CCCN1C(=O)CC2(CC[C@@H](O)C2)CC1=O ZINC000196256945 347852394 /nfs/dbraw/zinc/85/23/94/347852394.db2.gz WONZZGLFEGPVAY-SNVBAGLBSA-N 0 0 237.299 1.243 10 30 BDEERN Cc1ccccc1[C@@H](C#N)C(=O)[C@@H]1COCCO1 ZINC000055301955 179315640 /nfs/dbraw/zinc/31/56/40/179315640.db2.gz RLMLYDVNUAKCQS-OLZOCXBDSA-N 0 0 245.278 1.587 10 30 BDEERN Cn1cnnc1S[C@@H]1CCC[C@@H]1C#N ZINC000037155372 348025683 /nfs/dbraw/zinc/02/56/83/348025683.db2.gz FLJINPYAGUOBJK-HTQZYQBOSA-N 0 0 208.290 1.599 10 30 BDEERN Cc1cccnc1N(CC/C(N)=N/O)C1CC1 ZINC000051040816 179388246 /nfs/dbraw/zinc/38/82/46/179388246.db2.gz HYNNHKBAPRFITE-UHFFFAOYSA-N 0 0 234.303 1.495 10 30 BDEERN CC(C)N1CC[C@H](N[C@@H]2CCCC[C@@H]2C#N)C1=O ZINC000595696191 348306401 /nfs/dbraw/zinc/30/64/01/348306401.db2.gz AHUNMKSZFGSBBG-UPJWGTAASA-N 0 0 249.358 1.668 10 30 BDEERN Cc1nnc(CN[C@H]2CCCC[C@@H]2C#N)o1 ZINC000595688580 348313880 /nfs/dbraw/zinc/31/38/80/348313880.db2.gz GAWKZWSKTRVINF-ZJUUUORDSA-N 0 0 220.276 1.550 10 30 BDEERN N#Cc1cnnc(N2C[C@@H]3CCC[C@@H]32)c1 ZINC000596133217 348447230 /nfs/dbraw/zinc/44/72/30/348447230.db2.gz FKXXXFVYIPUPIH-UWVGGRQHSA-N 0 0 200.245 1.337 10 30 BDEERN C#Cc1c(OC)nc(C)nc1C(F)(F)F ZINC000038877941 348717556 /nfs/dbraw/zinc/71/75/56/348717556.db2.gz KMBBHSBDZVVMJV-UHFFFAOYSA-N 0 0 216.162 1.794 10 30 BDEERN C[C@@]1(COCc2ccccc2)O[C@@H]1C#N ZINC000669384142 538012404 /nfs/dbraw/zinc/01/24/04/538012404.db2.gz OMGZLMBWNRKZHO-NEPJUHHUSA-N 0 0 203.241 1.884 10 30 BDEERN CC[C@H](C#N)n1cc(N)cc1C(=O)OC ZINC000725248946 538017978 /nfs/dbraw/zinc/01/79/78/538017978.db2.gz QTFXVKVYZKLWPO-MRVPVSSYSA-N 0 0 207.233 1.332 10 30 BDEERN N#Cc1cccc(C(=O)NC2CC(CO)C2)c1 ZINC000598530656 348986601 /nfs/dbraw/zinc/98/66/01/348986601.db2.gz KASMPXOBWOULGS-UHFFFAOYSA-N 0 0 230.267 1.059 10 30 BDEERN C[C@@H](C#N)n1c2ccc(N)cc2oc1=O ZINC000725249180 538019485 /nfs/dbraw/zinc/01/94/85/538019485.db2.gz WAIRSNMYCBKMRR-LURJTMIESA-N 0 0 203.201 1.261 10 30 BDEERN CCOC(=O)C#C[C@H](O)c1ccc(Cl)cc1 ZINC000198949546 349044540 /nfs/dbraw/zinc/04/45/40/349044540.db2.gz PWANFUPVDXWNMO-NSHDSACASA-N 0 0 238.670 1.940 10 30 BDEERN Cc1c(N)ccc(=O)n1[C@@H](C)CCC#N ZINC000725249528 538021805 /nfs/dbraw/zinc/02/18/05/538021805.db2.gz RUVNWJIQZFJORG-QMMMGPOBSA-N 0 0 205.261 1.604 10 30 BDEERN Cc1nccnc1CN[C@@H]1CCC[C@H]1C#N ZINC000598675436 349020546 /nfs/dbraw/zinc/02/05/46/349020546.db2.gz ZSHOKBBBNXQTCR-WDEREUQCSA-N 0 0 216.288 1.567 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000599088326 349090455 /nfs/dbraw/zinc/09/04/55/349090455.db2.gz QFCMIHFPOLVVTP-GHMZBOCLSA-N 0 0 238.331 1.736 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1CC(C)(C)OC1(C)C ZINC000599188296 349113886 /nfs/dbraw/zinc/11/38/86/349113886.db2.gz POSQFIPAGDKDIV-RKDXNWHRSA-N 0 0 224.304 1.608 10 30 BDEERN N#Cc1ccc(N[C@H]2CCOC[C@H]2O)cc1 ZINC000599177997 349120670 /nfs/dbraw/zinc/12/06/70/349120670.db2.gz BTZDWODQYZXYBX-NWDGAFQWSA-N 0 0 218.256 1.120 10 30 BDEERN CCOC(C#CCC(C)(C)O)OCC ZINC000725254022 538042820 /nfs/dbraw/zinc/04/28/20/538042820.db2.gz AQDDORJXYYMXDM-UHFFFAOYSA-N 0 0 200.278 1.550 10 30 BDEERN C=CC[C@]1(C(=O)OCC)C[C@@H](C)OC1=O ZINC000255967318 349371665 /nfs/dbraw/zinc/37/16/65/349371665.db2.gz CNMRGGPDQFEGBB-LDYMZIIASA-N 0 0 212.245 1.447 10 30 BDEERN C[C@@H](CC1CC1)NC(=O)C1(C#N)CCC1 ZINC000083795404 190996861 /nfs/dbraw/zinc/99/68/61/190996861.db2.gz DYGNOZVZXNMBKO-VIFPVBQESA-N 0 0 206.289 1.985 10 30 BDEERN S[C@H]1OCC[C@@H]2NC(Cl)=NC(Cl)=C12 ZINC000087493191 190999696 /nfs/dbraw/zinc/99/96/96/190999696.db2.gz BRBAVGYIHBKIOQ-BBIVZNJYSA-N 0 0 239.127 1.680 10 30 BDEERN SCC1(c2ccc3c(c2)OCO3)OCCO1 ZINC000073633090 191005248 /nfs/dbraw/zinc/00/52/48/191005248.db2.gz LEKUSXWWASRQKL-UHFFFAOYSA-N 0 0 240.280 1.545 10 30 BDEERN C[C@H](C(=O)N[C@H](C#N)C1CC1)C1CCOCC1 ZINC000132817759 191035122 /nfs/dbraw/zinc/03/51/22/191035122.db2.gz VTKZILBENHWIDU-JOYOIKCWSA-N 0 0 236.315 1.467 10 30 BDEERN Cc1nc2[nH]c(N)c(C#N)c(=S)c2s1 ZINC000089229827 180114514 /nfs/dbraw/zinc/11/45/14/180114514.db2.gz IRPUSKLCUINVTJ-UHFFFAOYSA-N 0 0 222.298 1.742 10 30 BDEERN Cc1nc2ccccc2n1C[C@@H](N)C#N ZINC000045321311 180103291 /nfs/dbraw/zinc/10/32/91/180103291.db2.gz SKQXYBOZBARCMK-VIFPVBQESA-N 0 0 200.245 1.196 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)N(CC#N)C1CC1 ZINC000408398305 191091673 /nfs/dbraw/zinc/09/16/73/191091673.db2.gz XXZOVJJSXKAHQS-RYUDHWBXSA-N 0 0 236.315 1.562 10 30 BDEERN Cc1ccc(C#N)c(N[C@@H]2C[C@H]2CO)n1 ZINC000309165348 323321536 /nfs/dbraw/zinc/32/15/36/323321536.db2.gz ITGLWVIGYIQCPG-VHSXEESVSA-N 0 0 203.245 1.054 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NCC1CC1 ZINC000037946980 180348929 /nfs/dbraw/zinc/34/89/29/180348929.db2.gz HQLHIWRZBQVIIH-NSHDSACASA-N 0 0 218.304 1.601 10 30 BDEERN Cc1nn(C)c(N2CCO[C@H]3CCC[C@@H]32)c1C#N ZINC000104321984 180356149 /nfs/dbraw/zinc/35/61/49/180356149.db2.gz JLUFBLMCQWJSFU-RYUDHWBXSA-N 0 0 246.314 1.358 10 30 BDEERN O=C1C=C(c2ccc([N+](=O)[O-])cc2)OC1=O ZINC000033431821 350446845 /nfs/dbraw/zinc/44/68/45/350446845.db2.gz XGAHXLHVYSQDBM-UHFFFAOYSA-N 0 0 219.152 1.062 10 30 BDEERN C=CCn1c(-c2ccc(C)o2)cc(=O)[nH]c1=O ZINC000409437423 350481564 /nfs/dbraw/zinc/48/15/64/350481564.db2.gz GNEZSGGMHGGZSU-UHFFFAOYSA-N 0 0 232.239 1.703 10 30 BDEERN Cc1nn(CC[C@](C)(N)C#N)c(C)c1C ZINC000045207102 180389440 /nfs/dbraw/zinc/38/94/40/180389440.db2.gz YHSISQNXBOHHPU-NSHDSACASA-N 0 0 206.293 1.439 10 30 BDEERN Cc1ccccc1S(=O)(=O)C[C@H]1CO1 ZINC000228456060 350542622 /nfs/dbraw/zinc/54/26/22/350542622.db2.gz ZEOVWQBDYBLQSF-SECBINFHSA-N 0 0 212.270 1.168 10 30 BDEERN C[C@H]1C[C@](C#N)(NCc2ccccc2)CO1 ZINC000401363610 350782433 /nfs/dbraw/zinc/78/24/33/350782433.db2.gz DBJYDPRKOOSJPV-WCQYABFASA-N 0 0 216.284 1.847 10 30 BDEERN CC1(CN[C@@H]2CCC[C@H]2C#N)OCCO1 ZINC000306676906 350829693 /nfs/dbraw/zinc/82/96/93/350829693.db2.gz XKCKSARPKVQPBT-VHSXEESVSA-N 0 0 210.277 1.031 10 30 BDEERN Cn1c(Cl)cnc1[C@H]1CC[C@](C)(C=O)O1 ZINC000306731170 350899178 /nfs/dbraw/zinc/89/91/78/350899178.db2.gz QMQHBXIQGBMLFD-GMSGAONNSA-N 0 0 228.679 1.883 10 30 BDEERN C=C(C(=O)c1cnn(C)c1)C(F)(F)F ZINC000306711622 350871866 /nfs/dbraw/zinc/87/18/66/350871866.db2.gz SHQQOMWPDFEKCP-UHFFFAOYSA-N 0 0 204.151 1.721 10 30 BDEERN CO[C@H]1CCC[C@H]1C1(C=O)CCOCC1 ZINC000306721219 350888774 /nfs/dbraw/zinc/88/87/74/350888774.db2.gz DJVXXBYKJBWHNU-MNOVXSKESA-N 0 0 212.289 1.797 10 30 BDEERN C#Cc1nc(-c2c[nH]nc2N)sc1C ZINC000159713755 350984375 /nfs/dbraw/zinc/98/43/75/350984375.db2.gz CQLVMSFPYZXVKY-UHFFFAOYSA-N 0 0 204.258 1.405 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1Nc1ncc(F)cn1 ZINC000379924175 351289016 /nfs/dbraw/zinc/28/90/16/351289016.db2.gz JZJAQRVWOAUSRV-CBAPKCEASA-N 0 0 206.224 1.720 10 30 BDEERN N#Cc1nccn1-c1ncc(Cl)cn1 ZINC000168106127 351295490 /nfs/dbraw/zinc/29/54/90/351295490.db2.gz JZJSQXUZVZEMOO-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN C=C(Br)CN1CCC(=O)C[C@H]1C ZINC000168319765 351376101 /nfs/dbraw/zinc/37/61/01/351376101.db2.gz GJIJLGCZSQSTNG-MRVPVSSYSA-N 0 0 232.121 1.948 10 30 BDEERN O=C(C#CBr)N1C[C@H]2CCC[C@@H]2C1 ZINC000306924481 351342997 /nfs/dbraw/zinc/34/29/97/351342997.db2.gz JKGQPIWETIPTOC-RKDXNWHRSA-N 0 0 242.116 1.601 10 30 BDEERN C=CCCc1c(Br)nnn1C ZINC000404413513 351431762 /nfs/dbraw/zinc/43/17/62/351431762.db2.gz BEVGDYGIMGDTAW-UHFFFAOYSA-N 0 0 216.082 1.696 10 30 BDEERN N#CCc1[nH]c(=O)ccc1C(F)(F)F ZINC000307041003 351443723 /nfs/dbraw/zinc/44/37/23/351443723.db2.gz NHGHQVFMPVBFTQ-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN N/C(=N/O)c1ccc(O)c(F)c1Br ZINC000231858568 351412628 /nfs/dbraw/zinc/41/26/28/351412628.db2.gz ZMVJYDUFYVBCDP-UHFFFAOYSA-N 0 0 249.039 1.388 10 30 BDEERN C#CCNCC(=O)Nc1cscc1C ZINC000307015173 351422946 /nfs/dbraw/zinc/42/29/46/351422946.db2.gz NFWGDGBVYWJXRP-UHFFFAOYSA-N 0 0 208.286 1.218 10 30 BDEERN Cc1cc(Cl)c(C(=O)N(C)O)cn1 ZINC000307133730 351493420 /nfs/dbraw/zinc/49/34/20/351493420.db2.gz YEMSLCKOQRIYTF-UHFFFAOYSA-N 0 0 200.625 1.505 10 30 BDEERN CC#CCC[C@]1(C#N)CCS(=O)(=O)C1 ZINC000307090702 351472619 /nfs/dbraw/zinc/47/26/19/351472619.db2.gz WRAMUYPPYXWWHF-SNVBAGLBSA-N 0 0 211.286 1.118 10 30 BDEERN COc1cc(C#N)ccc1CNC(=O)C1(C)CC1 ZINC000725269365 538101224 /nfs/dbraw/zinc/10/12/24/538101224.db2.gz SOGDOLAICOPUNS-UHFFFAOYSA-N 0 0 244.294 1.983 10 30 BDEERN C[C@H]1CC(CNc2ncncc2C#N)C[C@H](C)O1 ZINC000577844273 366080015 /nfs/dbraw/zinc/08/00/15/366080015.db2.gz JRFYWKQNXUSMIF-UWVGGRQHSA-N 0 0 246.314 1.386 10 30 BDEERN CC#CC(=O)NCc1cc(Br)c[nH]1 ZINC000307267862 351814064 /nfs/dbraw/zinc/81/40/64/351814064.db2.gz FLAXEDWDCGTHAO-UHFFFAOYSA-N 0 0 241.088 1.417 10 30 BDEERN NC(=NO)c1ccc(-c2nccs2)cc1 ZINC000604941608 352408100 /nfs/dbraw/zinc/40/81/00/352408100.db2.gz WXBCYTITKWSJOH-UHFFFAOYSA-N 0 0 219.269 1.905 10 30 BDEERN N#CCc1ncc(O)cc1C(F)(F)F ZINC000307444097 352597094 /nfs/dbraw/zinc/59/70/94/352597094.db2.gz BIUOQLLANCHDTQ-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN C#CCN(CC)c1nc(Cl)ccc1N ZINC000307602567 352667674 /nfs/dbraw/zinc/66/76/74/352667674.db2.gz WXRGKXWTYIDCMD-UHFFFAOYSA-N 0 0 209.680 1.777 10 30 BDEERN Cn1cc(CN[C@H]2CCCC[C@H]2C#N)cn1 ZINC000054826280 187782636 /nfs/dbraw/zinc/78/26/36/187782636.db2.gz WTCPSBRPSCULMA-RYUDHWBXSA-N 0 0 218.304 1.592 10 30 BDEERN N/N=C/c1cc(O)ccc1Br ZINC000307504316 352631208 /nfs/dbraw/zinc/63/12/08/352631208.db2.gz KCWOJKFIEYCSDD-ONNFQVAWSA-N 0 0 215.050 1.447 10 30 BDEERN C[C@@H]1CCC[C@@H]1NC(=O)C#CBr ZINC000307630062 352711809 /nfs/dbraw/zinc/71/18/09/352711809.db2.gz XYYNSFVUGAAACK-SFYZADRCSA-N 0 0 230.105 1.647 10 30 BDEERN O=C(C#CBr)NCC(F)(F)F ZINC000307616223 352674155 /nfs/dbraw/zinc/67/41/55/352674155.db2.gz PPVGEGVPXIWRIL-UHFFFAOYSA-N 0 0 229.983 1.021 10 30 BDEERN C(Sc1nnnn1C1CCCC1)[C@H]1CO1 ZINC000019863887 187826968 /nfs/dbraw/zinc/82/69/68/187826968.db2.gz PRSWCORWLQRSDN-MRVPVSSYSA-N 0 0 226.305 1.279 10 30 BDEERN C#CCC(=O)Nc1ncc(Br)s1 ZINC000232476383 352739477 /nfs/dbraw/zinc/73/94/77/352739477.db2.gz IOPOAXUUNIZFQV-UHFFFAOYSA-N 0 0 245.101 1.867 10 30 BDEERN CCCCCN(C(=O)C(=O)NCC#N)C(C)C ZINC000042551496 168683219 /nfs/dbraw/zinc/68/32/19/168683219.db2.gz BJRPUZUDHMBXAT-UHFFFAOYSA-N 0 0 239.319 1.053 10 30 BDEERN C#CCNC(=O)c1cc(Cl)ns1 ZINC000307741442 353123645 /nfs/dbraw/zinc/12/36/45/353123645.db2.gz IXQKWWLBVONRIQ-UHFFFAOYSA-N 0 0 200.650 1.160 10 30 BDEERN C=CCNC(=O)CNc1ccc(OC)cc1 ZINC000032013622 166370590 /nfs/dbraw/zinc/37/05/90/166370590.db2.gz YMQWDIVAOWMNDZ-UHFFFAOYSA-N 0 0 220.272 1.409 10 30 BDEERN COC(=O)C#C[C@H]1Cc2ccccc2O1 ZINC000070834997 353261178 /nfs/dbraw/zinc/26/11/78/353261178.db2.gz OIOCBYYCGUVSNV-JTQLQIEISA-N 0 0 202.209 1.167 10 30 BDEERN C=CCSCCNC(=O)N[C@H]1C[C@@H]1C ZINC000075981035 353329803 /nfs/dbraw/zinc/32/98/03/353329803.db2.gz GTTWIBMHUPLGAO-IUCAKERBSA-N 0 0 214.334 1.613 10 30 BDEERN C#CC[C@H](N)c1nc(C(F)(F)F)no1 ZINC000130264224 353343734 /nfs/dbraw/zinc/34/37/34/353343734.db2.gz OCGSXNSOAJDMRK-BYPYZUCNSA-N 0 0 205.139 1.112 10 30 BDEERN C#CCCCC(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000192255940 353539304 /nfs/dbraw/zinc/53/93/04/353539304.db2.gz XLUSDNGAMVBGLQ-LLVKDONJSA-N 0 0 237.299 1.202 10 30 BDEERN C=CCCCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000175638239 188434850 /nfs/dbraw/zinc/43/48/50/188434850.db2.gz NJOKFXBBJRNNET-JTQLQIEISA-N 0 0 234.303 1.065 10 30 BDEERN C=CCCCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000175615462 188435277 /nfs/dbraw/zinc/43/52/77/188435277.db2.gz DLGGLZKCYRDBAE-LLVKDONJSA-N 0 0 238.331 1.422 10 30 BDEERN N#CCN(CC#N)C(=O)c1cc(N)ccc1Cl ZINC000019398239 188460826 /nfs/dbraw/zinc/46/08/26/188460826.db2.gz DCHBHQBFPXGHBJ-UHFFFAOYSA-N 0 0 248.673 1.412 10 30 BDEERN COc1ccc([C@H](C#N)NCC2CC2)cc1O ZINC000037946739 188472197 /nfs/dbraw/zinc/47/21/97/188472197.db2.gz HTROXXHZHBXKBS-NSHDSACASA-N 0 0 232.283 1.965 10 30 BDEERN Cc1ccc(C#N)c(N(C)CC(=O)NC2CC2)c1 ZINC000051598193 188482035 /nfs/dbraw/zinc/48/20/35/188482035.db2.gz FNIBGSMVEYUZEU-UHFFFAOYSA-N 0 0 243.310 1.582 10 30 BDEERN C=C(C)CN(CC)C(=O)c1c[nH]nc1N ZINC000036939298 188506178 /nfs/dbraw/zinc/50/61/78/188506178.db2.gz YUUVHQJDVBORSJ-UHFFFAOYSA-N 0 0 208.265 1.030 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@H](C)c1ccc(C)o1 ZINC000185990159 353863049 /nfs/dbraw/zinc/86/30/49/353863049.db2.gz OWDVGUGLIAWJNF-WCBMZHEXSA-N 0 0 220.272 1.970 10 30 BDEERN N#CC1(NC(=O)c2ccn[nH]2)CCCCCC1 ZINC000058003497 181029595 /nfs/dbraw/zinc/02/95/95/181029595.db2.gz RAJCEMIOINNNLW-UHFFFAOYSA-N 0 0 232.287 1.756 10 30 BDEERN N#CC1=NN(C(=O)c2ccccc2)C2(CC2)C1 ZINC000005946436 181032795 /nfs/dbraw/zinc/03/27/95/181032795.db2.gz BEYYMJARRGKRTO-UHFFFAOYSA-N 0 0 225.251 1.945 10 30 BDEERN N#CCC(=O)Nc1cnc(Br)cn1 ZINC000083368915 181034124 /nfs/dbraw/zinc/03/41/24/181034124.db2.gz ZVVCAXLINKMEPF-UHFFFAOYSA-N 0 0 241.048 1.091 10 30 BDEERN N#CCC(=O)c1cccc2c1OCCO2 ZINC000036330581 181034809 /nfs/dbraw/zinc/03/48/09/181034809.db2.gz DOTZGDJJMFXCHD-UHFFFAOYSA-N 0 0 203.197 1.554 10 30 BDEERN N#CCCCC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000408234679 181035269 /nfs/dbraw/zinc/03/52/69/181035269.db2.gz DVHJEQHEWPVUJS-MXWKQRLJSA-N 0 0 222.288 1.364 10 30 BDEERN N#CC[C@H](c1ccccc1)N1CC[C@H](CO)C1 ZINC000055019877 181045849 /nfs/dbraw/zinc/04/58/49/181045849.db2.gz NUGXMPCPQLILCS-GXTWGEPZSA-N 0 0 230.311 1.956 10 30 BDEERN C=CCOc1ccc(CO)cc1[N+](=O)[O-] ZINC000020519365 188535925 /nfs/dbraw/zinc/53/59/25/188535925.db2.gz FWPBWIYURRIZSB-UHFFFAOYSA-N 0 0 209.201 1.652 10 30 BDEERN N#CCc1nc(Cc2cccs2)no1 ZINC000073641270 181049525 /nfs/dbraw/zinc/04/95/25/181049525.db2.gz VNBXAAUAXIUKMG-UHFFFAOYSA-N 0 0 205.242 1.788 10 30 BDEERN C=CCC1(Cl)C(=O)CC(C(=O)OC)CC1=O ZINC000059995942 188540632 /nfs/dbraw/zinc/54/06/32/188540632.db2.gz YTKGLGJOHSPXEH-UHFFFAOYSA-N 0 0 244.674 1.261 10 30 BDEERN N#C[C@@H](C(=O)NC1CCOCC1)c1ccccc1 ZINC000061614584 181054330 /nfs/dbraw/zinc/05/43/30/181054330.db2.gz LMWRGOLCTMAQET-CYBMUJFWSA-N 0 0 244.294 1.589 10 30 BDEERN N#C[C@@H](N)COc1ccccc1Br ZINC000019665757 181056505 /nfs/dbraw/zinc/05/65/05/181056505.db2.gz FVJIUYCUXRTAPB-SSDOTTSWSA-N 0 0 241.088 1.679 10 30 BDEERN N#C[C@@H](N)Cn1ccnc1-c1ccccc1 ZINC000045322420 181056593 /nfs/dbraw/zinc/05/65/93/181056593.db2.gz COQHTHZJAXAUPU-LLVKDONJSA-N 0 0 212.256 1.401 10 30 BDEERN N#CCc1ccc(NCC(=O)NC2CC2)cc1 ZINC000048695375 181048566 /nfs/dbraw/zinc/04/85/66/181048566.db2.gz LJPJZGGFMSAQTF-UHFFFAOYSA-N 0 0 229.283 1.443 10 30 BDEERN N#C[C@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000075617022 181064141 /nfs/dbraw/zinc/06/41/41/181064141.db2.gz YXTVZHDZURKOKC-QMMMGPOBSA-N 0 0 208.648 1.508 10 30 BDEERN N#C[C@H](N)CCOc1ccc([N+](=O)[O-])cc1F ZINC000062449219 181064602 /nfs/dbraw/zinc/06/46/02/181064602.db2.gz JNLHFKQSXNKAMM-SSDOTTSWSA-N 0 0 239.206 1.354 10 30 BDEERN N#C[C@H](N)CCN1CCc2ccccc21 ZINC000062368359 181065080 /nfs/dbraw/zinc/06/50/80/181065080.db2.gz BBXWNRJWLKXZFB-LLVKDONJSA-N 0 0 201.273 1.290 10 30 BDEERN N#C[C@@H]1CCCCC[C@@H]1N1CCCC[C@@H]1C(N)=O ZINC000042404924 181058668 /nfs/dbraw/zinc/05/86/68/181058668.db2.gz VMJAUKBMGHTSID-RWMBFGLXSA-N 0 0 249.358 1.799 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1n1ccc([N+](=O)[O-])n1 ZINC000043639533 181059623 /nfs/dbraw/zinc/05/96/23/181059623.db2.gz HVLOXYLHXJQCCP-YUMQZZPRSA-N 0 0 206.205 1.656 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CCCC1 ZINC000061889178 181060170 /nfs/dbraw/zinc/06/01/70/181060170.db2.gz OFSYQTQUDLYIRG-QWRGUYRKSA-N 0 0 206.289 1.985 10 30 BDEERN N#C[C@H]1CCC[C@H]1N1CCn2ccnc2C1 ZINC000062251879 181068498 /nfs/dbraw/zinc/06/84/98/181068498.db2.gz JAWJQYIMXHLWJF-GHMZBOCLSA-N 0 0 216.288 1.391 10 30 BDEERN N#C[C@H]1CCCN1C(=O)Cc1cccs1 ZINC000057501627 181069287 /nfs/dbraw/zinc/06/92/87/181069287.db2.gz CXEGFYBMUGYWQF-SECBINFHSA-N 0 0 220.297 1.805 10 30 BDEERN N#C[C@H]1CCC[C@@H]1Nc1nccn(C2CC2)c1=O ZINC000408120553 181069309 /nfs/dbraw/zinc/06/93/09/181069309.db2.gz HRNFGWJYDHCHJP-KOLCDFICSA-N 0 0 244.298 1.104 10 30 BDEERN C=CCNC(=O)[C@H](C)Oc1ccc(NC)cc1 ZINC000038057170 166388564 /nfs/dbraw/zinc/38/85/64/166388564.db2.gz PUJURHMQMUJPFX-JTQLQIEISA-N 0 0 234.299 1.798 10 30 BDEERN CC(=O)/C(C)=C\c1c(Br)nnn1C ZINC000308124227 354139057 /nfs/dbraw/zinc/13/90/57/354139057.db2.gz ACJXUXCFPXLERF-PLNGDYQASA-N 0 0 244.092 1.570 10 30 BDEERN N#Cc1cc(Cl)ccc1-n1cc(N)cn1 ZINC000052859163 181085791 /nfs/dbraw/zinc/08/57/91/181085791.db2.gz WMJDRXGWKIOMMI-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN N#Cc1ccc(Br)c(C(N)=O)c1 ZINC000098179642 181096984 /nfs/dbraw/zinc/09/69/84/181096984.db2.gz KQMGWYAMDBDZRM-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN N#Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)cc1 ZINC000089161431 181100435 /nfs/dbraw/zinc/10/04/35/181100435.db2.gz FZKMMBGKSKXFSO-STQMWFEESA-N 0 0 244.294 1.449 10 30 BDEERN N#Cc1ccc(CSC[C@@H](O)CO)c(F)c1 ZINC000086659567 181110972 /nfs/dbraw/zinc/11/09/72/181110972.db2.gz SMRDLVXUJOLYPV-JTQLQIEISA-N 0 0 241.287 1.284 10 30 BDEERN N#Cc1ccc(F)c(Cn2cccn2)c1 ZINC000019433753 181114006 /nfs/dbraw/zinc/11/40/06/181114006.db2.gz FVJOFGZSNMBZTR-UHFFFAOYSA-N 0 0 201.204 1.942 10 30 BDEERN N#Cc1ccc(N(CC(N)=O)C2CCCC2)cc1 ZINC000042438875 181114011 /nfs/dbraw/zinc/11/40/11/181114011.db2.gz JJSIDRDLTMZQLO-UHFFFAOYSA-N 0 0 243.310 1.793 10 30 BDEERN N#Cc1ccc(NC(=O)c2cccnc2N)cc1 ZINC000050699399 181119629 /nfs/dbraw/zinc/11/96/29/181119629.db2.gz PTVQFZMECCJHNF-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1ccc(OCCCn2ccnc2)c(N)c1 ZINC000049326978 181127333 /nfs/dbraw/zinc/12/73/33/181127333.db2.gz JGRKCDPKSSDKRY-UHFFFAOYSA-N 0 0 242.282 1.806 10 30 BDEERN N#Cc1ccc(OC[C@H]2CCCO2)c(N)c1 ZINC000035674925 181128998 /nfs/dbraw/zinc/12/89/98/181128998.db2.gz BOQYHJSEMQEFKU-SNVBAGLBSA-N 0 0 218.256 1.698 10 30 BDEERN N#Cc1ccc(NCc2ccc(N)c(O)c2)nc1 ZINC000090567536 181123239 /nfs/dbraw/zinc/12/32/39/181123239.db2.gz FPGNBHDFGNCEDB-UHFFFAOYSA-N 0 0 240.266 1.853 10 30 BDEERN N#Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000072196167 181129770 /nfs/dbraw/zinc/12/97/70/181129770.db2.gz PUMNDQBEKVLJPO-QMMMGPOBSA-N 0 0 210.620 1.296 10 30 BDEERN N#Cc1ccc2c(c1)CC[C@@H]1CC(=O)NN=C21 ZINC000026377786 181132401 /nfs/dbraw/zinc/13/24/01/181132401.db2.gz QLBDZFYFCZJNTM-SNVBAGLBSA-N 0 0 225.251 1.345 10 30 BDEERN N#Cc1cccc(OCc2nnsc2N)c1 ZINC000050831366 181142605 /nfs/dbraw/zinc/14/26/05/181142605.db2.gz GDDRGGNNPSWWPC-UHFFFAOYSA-N 0 0 232.268 1.571 10 30 BDEERN N#Cc1ccccc1NC[C@H]1COCCO1 ZINC000037999450 181148236 /nfs/dbraw/zinc/14/82/36/181148236.db2.gz OCHDPBXDUKMIDQ-NSHDSACASA-N 0 0 218.256 1.386 10 30 BDEERN N#Cc1cccnc1Sc1nncs1 ZINC000019846641 181153997 /nfs/dbraw/zinc/15/39/97/181153997.db2.gz BOADTVWOIFHNQJ-UHFFFAOYSA-N 0 0 220.282 1.956 10 30 BDEERN CC(C)C(C)(C)CNS(=O)(=O)[C@H](C)C#N ZINC000232737510 363382249 /nfs/dbraw/zinc/38/22/49/363382249.db2.gz QSUUYIWQWCDZLV-SECBINFHSA-N 0 0 232.349 1.500 10 30 BDEERN C=C[C@H](N[C@H](C)c1ccc(C)o1)C(=O)OC ZINC000301048647 363382815 /nfs/dbraw/zinc/38/28/15/363382815.db2.gz QRBPOMRXWVJKGG-ZJUUUORDSA-N 0 0 223.272 1.966 10 30 BDEERN N#Cc1ccnc(N2CC(n3cccn3)C2)c1 ZINC000376172750 181155418 /nfs/dbraw/zinc/15/54/18/181155418.db2.gz NNTIQRVQWGIYKC-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN N#Cc1cnn([C@@H]2CCCCC[C@H]2O)c1N ZINC000054600517 181165747 /nfs/dbraw/zinc/16/57/47/181165747.db2.gz FWVSKZQDYXEOMU-NXEZZACHSA-N 0 0 220.276 1.203 10 30 BDEERN N#Cc1nc2ncccn2c1Br ZINC000095830259 181169750 /nfs/dbraw/zinc/16/97/50/181169750.db2.gz PKFZBGDBXIVYNZ-UHFFFAOYSA-N 0 0 223.033 1.363 10 30 BDEERN N#Cc1ncccc1NC[C@@H]1[C@H]2COC[C@H]21 ZINC000309555612 181171376 /nfs/dbraw/zinc/17/13/76/181171376.db2.gz HLOMTEVSWZOWDD-OWUUHHOZSA-N 0 0 215.256 1.258 10 30 BDEERN N#Cc1sc2ccccc2c(=O)c1N ZINC000196050675 181178407 /nfs/dbraw/zinc/17/84/07/181178407.db2.gz PFARJDVGQTZORG-UHFFFAOYSA-N 0 0 202.238 1.715 10 30 BDEERN N/C(=N/O)c1ccccc1OCCn1cccn1 ZINC000049314679 181179071 /nfs/dbraw/zinc/17/90/71/181179071.db2.gz XNUQGUZMPRWZGU-UHFFFAOYSA-N 0 0 246.270 1.057 10 30 BDEERN N/C(=N\O)[C@@H](c1ccccc1)c1ccccn1 ZINC000005936869 181180934 /nfs/dbraw/zinc/18/09/34/181180934.db2.gz IARSVPZRJPBPRJ-LBPRGKRZSA-N 0 0 227.267 1.960 10 30 BDEERN N/C(=N\O)c1ccccc1Cn1ccnc1 ZINC000019507941 181180951 /nfs/dbraw/zinc/18/09/51/181180951.db2.gz SUDQHCTYNDODGH-UHFFFAOYSA-N 0 0 216.244 1.026 10 30 BDEERN N/C(CC(=O)Nc1cccc(F)c1F)=N\O ZINC000040231444 181182120 /nfs/dbraw/zinc/18/21/20/181182120.db2.gz HGZZKTGGEMGQPK-UHFFFAOYSA-N 0 0 229.186 1.040 10 30 BDEERN N/C(CC(=O)N[C@H]1CCCc2ccccc21)=N\O ZINC000051633783 181182651 /nfs/dbraw/zinc/18/26/51/181182651.db2.gz QQTZRVBGQUKUOO-NSHDSACASA-N 0 0 247.298 1.317 10 30 BDEERN N/C(CCCOCC(F)(F)F)=N\O ZINC000019482908 181182669 /nfs/dbraw/zinc/18/26/69/181182669.db2.gz STOQQOWNRMLTDQ-UHFFFAOYSA-N 0 0 200.160 1.092 10 30 BDEERN C(=NN[C@@H]1CCSC1)[C@@H]1CCSC1 ZINC000308348184 355364469 /nfs/dbraw/zinc/36/44/69/355364469.db2.gz WVKZZRQRRZUZFX-DTWKUNHWSA-N 0 0 216.375 1.820 10 30 BDEERN N#C[C@@H]1CCC[C@H]2c3cccn3CCN12 ZINC000034534904 355845140 /nfs/dbraw/zinc/84/51/40/355845140.db2.gz DLTSTMNXAKJPCW-JQWIXIFHSA-N 0 0 201.273 1.921 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccc(F)c(F)c1 ZINC000019835297 356485233 /nfs/dbraw/zinc/48/52/33/356485233.db2.gz KISCTUFLCNKUOR-SNVBAGLBSA-N 0 0 228.194 1.727 10 30 BDEERN Cc1nnc(N2C[C@@H]3CCC[C@@H]32)c(C#N)c1C ZINC000609965224 356668019 /nfs/dbraw/zinc/66/80/19/356668019.db2.gz LEOHLVHFMVLXLE-JQWIXIFHSA-N 0 0 228.299 1.954 10 30 BDEERN COC(=O)C#Cc1cc(Cl)ccc1N ZINC000675078898 538516731 /nfs/dbraw/zinc/51/67/31/538516731.db2.gz NFMDFXWYMCYLPN-UHFFFAOYSA-N 0 0 209.632 1.447 10 30 BDEERN COC(=O)[C@H]1O[C@]12CCOc1ccccc12 ZINC000084324242 538530708 /nfs/dbraw/zinc/53/07/08/538530708.db2.gz RPJNRTFRAHEHGX-PWSUYJOCSA-N 0 0 220.224 1.236 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@]2(C)C(=O)OC ZINC000085657780 538545020 /nfs/dbraw/zinc/54/50/20/538545020.db2.gz RBEHRNSLGWNYPA-JLLWLGSASA-N 0 0 228.288 1.666 10 30 BDEERN COCC[C@@]1(C)O[C@]1(C(=O)OC)C(C)C ZINC000086182554 538550391 /nfs/dbraw/zinc/55/03/91/538550391.db2.gz JYHMZXCPARMUQP-MNOVXSKESA-N 0 0 216.277 1.380 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)c1ccc(C)c(F)c1 ZINC000087285383 538564894 /nfs/dbraw/zinc/56/48/94/538564894.db2.gz KQOCAJVSGPDEBZ-CMPLNLGQSA-N 0 0 224.231 1.921 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCO[C@@H]2C ZINC000134464439 538652137 /nfs/dbraw/zinc/65/21/37/538652137.db2.gz PYXXZSRFJMGMQM-DVVUODLYSA-N 0 0 214.261 1.276 10 30 BDEERN C=CC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000321136921 357406714 /nfs/dbraw/zinc/40/67/14/357406714.db2.gz SNOHGMVVRVGACS-MXWKQRLJSA-N 0 0 211.305 1.476 10 30 BDEERN CCn1cc(CN[C@@H]2CCC[C@H]2C#N)cn1 ZINC000230686410 357550145 /nfs/dbraw/zinc/55/01/45/357550145.db2.gz LXLZVQDOVWOLCO-NWDGAFQWSA-N 0 0 218.304 1.685 10 30 BDEERN C[C@@H](C#N)N1CCC([C@@H]2CCCO2)CC1 ZINC000189130751 357606758 /nfs/dbraw/zinc/60/67/58/357606758.db2.gz KAZNDNKUHKISJD-JQWIXIFHSA-N 0 0 208.305 1.789 10 30 BDEERN C=CCN(CCOC)Cc1nnc(C)n1CC ZINC000189420995 357639707 /nfs/dbraw/zinc/63/97/07/357639707.db2.gz ZQONJIDTBIVUED-UHFFFAOYSA-N 0 0 238.335 1.241 10 30 BDEERN C[C@H](C#N)N1CCN(c2cc(C3CC3)[nH]n2)CC1 ZINC000189647796 357651492 /nfs/dbraw/zinc/65/14/92/357651492.db2.gz VMIBCHSMPALNGG-SNVBAGLBSA-N 0 0 245.330 1.321 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@H]1C[C@H]1CO1 ZINC000685948349 538890584 /nfs/dbraw/zinc/89/05/84/538890584.db2.gz JCQDCRLKRVMFPL-IUCAKERBSA-N 0 0 213.277 1.785 10 30 BDEERN CCCN(CC)C[C@@]1(C#N)C[C@@H]1S(C)(=O)=O ZINC000685948412 538891087 /nfs/dbraw/zinc/89/10/87/538891087.db2.gz MWKZAYXKIXRCNG-QWRGUYRKSA-N 0 0 244.360 1.045 10 30 BDEERN CC(C)(C)n1cc(CN[C@H]2CCC[C@@H]2C#N)nn1 ZINC000232511568 357662849 /nfs/dbraw/zinc/66/28/49/357662849.db2.gz FDNKMYVMPRVPDQ-PWSUYJOCSA-N 0 0 247.346 1.815 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccns1 ZINC000685952848 538894681 /nfs/dbraw/zinc/89/46/81/538894681.db2.gz DZZZYTVHKZSFFJ-UHFFFAOYSA-N 0 0 209.270 1.836 10 30 BDEERN CC(C)CCN(C1CC1)S(=O)(=O)[C@@H](C)C#N ZINC000116572658 134218076 /nfs/dbraw/zinc/21/80/76/134218076.db2.gz UQMKOTVJFWUDDQ-JTQLQIEISA-N 0 0 244.360 1.739 10 30 BDEERN CC[C@](C)(OC)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000234123418 357775919 /nfs/dbraw/zinc/77/59/19/357775919.db2.gz GLPWRNCIYJILNH-FOGDFJRCSA-N 0 0 224.304 1.610 10 30 BDEERN C=CCC(CC=C)C(=O)N1CC(NC(C)=O)C1 ZINC000190515494 491120039 /nfs/dbraw/zinc/12/00/39/491120039.db2.gz CUSXUXVXFBEIMA-UHFFFAOYSA-N 0 0 236.315 1.102 10 30 BDEERN N#CCCSc1nc2c(c(=O)[nH]1)CCC2 ZINC000584655653 358120032 /nfs/dbraw/zinc/12/00/32/358120032.db2.gz QYOZTANHAHJCJU-UHFFFAOYSA-N 0 0 221.285 1.677 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1ccc(C#N)cc1 ZINC000052290275 358157583 /nfs/dbraw/zinc/15/75/83/358157583.db2.gz QHQIRVASQLDBGK-GZMMTYOYSA-N 0 0 200.241 1.696 10 30 BDEERN NC(=S)N/N=C/c1c(F)cccc1F ZINC000038824354 358191223 /nfs/dbraw/zinc/19/12/23/358191223.db2.gz HQXOXDRCARVXPE-UUILKARUSA-N 0 0 215.228 1.132 10 30 BDEERN COc1ccc(C(=O)/C=C\NC(C)=O)cc1 ZINC000584611537 358275651 /nfs/dbraw/zinc/27/56/51/358275651.db2.gz HWTYJWQPSDBURA-FPLPWBNLSA-N 0 0 219.240 1.528 10 30 BDEERN CCOC(=O)C(=O)C#Cc1ccc([N+](=O)[O-])cc1 ZINC000584604531 358263062 /nfs/dbraw/zinc/26/30/62/358263062.db2.gz OVTKKIKOWKOTRA-UHFFFAOYSA-N 0 0 247.206 1.079 10 30 BDEERN CCCC(=O)C=C1CC[C@@H](C(=O)OC)N1 ZINC000584606920 358266640 /nfs/dbraw/zinc/26/66/40/358266640.db2.gz ULTSWQOROIIHIZ-DMEOUFDRSA-N 0 0 211.261 1.165 10 30 BDEERN C#CC#CC#CC#C/C=C\C=C\[C@@H](C)OC(C)=O ZINC000584631124 358267785 /nfs/dbraw/zinc/26/77/85/358267785.db2.gz GOISAKYELJRUAA-IQTCICOFSA-N 0 0 236.270 1.694 10 30 BDEERN C=CCN(C(C)=O)[S@@](=O)C(C)(C)C ZINC000584610656 358273862 /nfs/dbraw/zinc/27/38/62/358273862.db2.gz FAFZTMQJVYRJRY-ZDUSSCGKSA-N 0 0 203.307 1.483 10 30 BDEERN CC1(C)c2ccccc2C(=O)N(O)[C@@H]1NO ZINC000584625639 358294952 /nfs/dbraw/zinc/29/49/52/358294952.db2.gz WKERIFCNXOEKFC-JTQLQIEISA-N 0 0 222.244 1.114 10 30 BDEERN N#Cc1cccc(C2=CC(=O)C=CC2=O)c1 ZINC000584630071 358299387 /nfs/dbraw/zinc/29/93/87/358299387.db2.gz ZWMUCWTZYHVZII-UHFFFAOYSA-N 0 0 209.204 1.650 10 30 BDEERN C#C[C@@](O)(c1ccccc1)C1(C#N)COC1 ZINC000584631702 358314045 /nfs/dbraw/zinc/31/40/45/358314045.db2.gz LYQNZCBWPLJDRQ-CYBMUJFWSA-N 0 0 213.236 1.048 10 30 BDEERN C=CCOC(=N)c1cncc(OCC=C)n1 ZINC000584662286 358312705 /nfs/dbraw/zinc/31/27/05/358312705.db2.gz WQJCZXJOSPOPEK-UHFFFAOYSA-N 0 0 219.244 1.569 10 30 BDEERN C=CCNC(=S)N/N=C/C=C/CCC ZINC000584643909 358329147 /nfs/dbraw/zinc/32/91/47/358329147.db2.gz GSKFHYJKSDATOA-ZICOIJLXSA-N 0 0 211.334 1.979 10 30 BDEERN CCCc1cc(C(=O)NCCC#N)c(=O)[nH]c1C ZINC000584632851 358316298 /nfs/dbraw/zinc/31/62/98/358316298.db2.gz PVTOSLLXPJLUDO-UHFFFAOYSA-N 0 0 247.298 1.692 10 30 BDEERN C[C@@H](O)C/N=C/c1cc(Cl)ccc1O ZINC000584635581 358319601 /nfs/dbraw/zinc/31/96/01/358319601.db2.gz OVQCGFSCPZNMJJ-LFKKQGMHSA-N 0 0 213.664 1.845 10 30 BDEERN COC(=O)c1coc(CN[C@@H]2CCC[C@H]2C#N)c1 ZINC000130829887 358648986 /nfs/dbraw/zinc/64/89/86/358648986.db2.gz LDYZDKZLEHRFKV-JOYOIKCWSA-N 0 0 248.282 1.848 10 30 BDEERN C[C@@](O)(C=O)Cc1cncc(Br)c1 ZINC000160842434 358963170 /nfs/dbraw/zinc/96/31/70/358963170.db2.gz PBNIPSVZOHTANJ-VIFPVBQESA-N 0 0 244.088 1.337 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC[C@H](O)C(F)(F)F ZINC000300354062 358971473 /nfs/dbraw/zinc/97/14/73/358971473.db2.gz BCBAYOFDQPLGSJ-RNJXMRFFSA-N 0 0 222.210 1.191 10 30 BDEERN Brc1cnn(/N=C/c2cc[nH]c2)c1 ZINC000306166969 358975733 /nfs/dbraw/zinc/97/57/33/358975733.db2.gz VAXUIXPOAMWZRU-NYYWCZLTSA-N 0 0 239.076 1.856 10 30 BDEERN C[C@@H](NC(=O)C#CBr)C1CCC1 ZINC000306156894 358947770 /nfs/dbraw/zinc/94/77/70/358947770.db2.gz MGUZFBHLDMUGBP-SSDOTTSWSA-N 0 0 230.105 1.647 10 30 BDEERN C=C(C(=O)c1ccnnc1)C(F)(F)F ZINC000306196838 359025181 /nfs/dbraw/zinc/02/51/81/359025181.db2.gz QINLAONNVDYNAE-UHFFFAOYSA-N 0 0 202.135 1.778 10 30 BDEERN C[C@@H]1CC[C@H](CNC(=O)C#CBr)C1 ZINC000306187096 359002490 /nfs/dbraw/zinc/00/24/90/359002490.db2.gz ADJWKOHUUUJDSW-BDAKNGLRSA-N 0 0 244.132 1.895 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1cccc(C(N)=O)c1 ZINC000071205063 359074012 /nfs/dbraw/zinc/07/40/12/359074012.db2.gz PBDDYCUHUKZKAG-OLZOCXBDSA-N 0 0 243.310 1.567 10 30 BDEERN C=C(C)C(=O)[C@@H]1CCCCS1(=O)=O ZINC000169191901 359701094 /nfs/dbraw/zinc/70/10/94/359701094.db2.gz GMCBQROWLIWQJB-QMMMGPOBSA-N 0 0 202.275 1.099 10 30 BDEERN C[C@H](O)[C@H](C)Nc1snc(Cl)c1C#N ZINC000306444646 360004315 /nfs/dbraw/zinc/00/43/15/360004315.db2.gz RXSHSHNIQPMVCJ-WHFBIAKZSA-N 0 0 231.708 1.849 10 30 BDEERN C[C@@]1(CNC(=O)C#CBr)CCCO1 ZINC000306473321 360094012 /nfs/dbraw/zinc/09/40/12/360094012.db2.gz UYSUXXYXZMTWHF-VIFPVBQESA-N 0 0 246.104 1.028 10 30 BDEERN O=C[C@]1(Cc2cccs2)CCS(=O)(=O)C1 ZINC000306467563 360080850 /nfs/dbraw/zinc/08/08/50/360080850.db2.gz MGSFXXMPOMDUFS-SNVBAGLBSA-N 0 0 244.337 1.294 10 30 BDEERN C=C([C@@H](O)c1ccncn1)C(F)(F)F ZINC000306503582 360299795 /nfs/dbraw/zinc/29/97/95/360299795.db2.gz WQUOUNHGCHJIOX-SSDOTTSWSA-N 0 0 204.151 1.629 10 30 BDEERN Cc1ncoc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000093695688 360272325 /nfs/dbraw/zinc/27/23/25/360272325.db2.gz QOJPXJKSTSAVAV-RKDXNWHRSA-N 0 0 219.244 1.405 10 30 BDEERN CN(O)C(=O)c1ccoc1Br ZINC000306584588 360483403 /nfs/dbraw/zinc/48/34/03/360483403.db2.gz QIBKYDJHOICXMP-UHFFFAOYSA-N 0 0 220.022 1.503 10 30 BDEERN N#C[C@@H](CO)c1ncc2sccc2n1 ZINC000306577851 360466267 /nfs/dbraw/zinc/46/62/67/360466267.db2.gz LTSBHUJKRQLMME-LURJTMIESA-N 0 0 205.242 1.291 10 30 BDEERN NC(=S)N/N=C/CC(=O)c1ccccc1 ZINC000040834275 181317498 /nfs/dbraw/zinc/31/74/98/181317498.db2.gz QBNWHVLIBMFFSA-KPKJPENVSA-N 0 0 221.285 1.078 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCC(F)(F)CC1 ZINC000629368709 361015549 /nfs/dbraw/zinc/01/55/49/361015549.db2.gz RCWOHUZRGHXGBC-QMMMGPOBSA-N 0 0 219.231 1.747 10 30 BDEERN N#Cc1cc(CO)c(OC(F)(F)F)cn1 ZINC000238715510 361371063 /nfs/dbraw/zinc/37/10/63/361371063.db2.gz FIJPHNJVSMBVNC-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN N#CCc1ncc(OC(F)(F)F)cc1N ZINC000238704964 361364061 /nfs/dbraw/zinc/36/40/61/361364061.db2.gz FSCMRHVFOWFLKT-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN CCOC(=O)CCOc1cccc(C#N)c1 ZINC000036671009 361378086 /nfs/dbraw/zinc/37/80/86/361378086.db2.gz KWSQEUJRUVOCEY-UHFFFAOYSA-N 0 0 219.240 1.890 10 30 BDEERN Cc1cncc(C[C@]2(C=O)CCOC2)c1 ZINC000306636896 361452636 /nfs/dbraw/zinc/45/26/36/361452636.db2.gz BFDXIOGPDMGIMD-LBPRGKRZSA-N 0 0 205.257 1.538 10 30 BDEERN C=CCS(=O)(=O)N(C)CCOC(C)(C)C ZINC000435671269 201281823 /nfs/dbraw/zinc/28/18/23/201281823.db2.gz YMOAYRXCOPTCSO-UHFFFAOYSA-N 0 0 235.349 1.249 10 30 BDEERN N#C[C@H]1CCCN1C(=O)[C@@H]1CCCS1 ZINC000070662200 361704607 /nfs/dbraw/zinc/70/46/07/361704607.db2.gz RYXIUQFYLKETCR-BDAKNGLRSA-N 0 0 210.302 1.397 10 30 BDEERN Cn1nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1N ZINC000115843205 370697773 /nfs/dbraw/zinc/69/77/73/370697773.db2.gz XNXJVRWMOBQKKT-UHFFFAOYSA-N 0 0 243.226 1.449 10 30 BDEERN COC(=O)[C@@H]1OC12C1CC3CC(C1)CC2C3 ZINC000234566409 541311615 /nfs/dbraw/zinc/31/16/15/541311615.db2.gz BCUPCTLMNDJKNF-WQJBQHQGSA-N 0 0 222.284 1.753 10 30 BDEERN N#C[C@](N)(CO)CCCc1ccccc1 ZINC000725256101 541332734 /nfs/dbraw/zinc/33/27/34/541332734.db2.gz TYVALQVRQMQMOB-LBPRGKRZSA-N 0 0 204.273 1.223 10 30 BDEERN N#C[C@@](N)(CO)CCCc1ccccc1 ZINC000725256098 541332939 /nfs/dbraw/zinc/33/29/39/541332939.db2.gz TYVALQVRQMQMOB-GFCCVEGCSA-N 0 0 204.273 1.223 10 30 BDEERN CC(C)(C)OC(=O)CNCc1ccc(C#N)cc1 ZINC000037749108 364570381 /nfs/dbraw/zinc/57/03/81/364570381.db2.gz WZMCOFRVMIZOLB-UHFFFAOYSA-N 0 0 246.310 1.990 10 30 BDEERN COc1cc(C(F)(F)F)cc(C#N)n1 ZINC000214958935 364665729 /nfs/dbraw/zinc/66/57/29/364665729.db2.gz NPTUUOFUPQIVIX-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C=C(C)C(=O)N1CC[C@@]2(CO)CCC[C@H]12 ZINC000675060383 541386677 /nfs/dbraw/zinc/38/66/77/541386677.db2.gz GBOOUJFMLNJYOZ-CMPLNLGQSA-N 0 0 209.289 1.326 10 30 BDEERN C#C[C@@H]1CCCN(c2ccc(C=O)o2)C1 ZINC000675063966 541465659 /nfs/dbraw/zinc/46/56/59/541465659.db2.gz BFPUITIUNKIVQU-SNVBAGLBSA-N 0 0 203.241 1.942 10 30 BDEERN C=CCN(CC=C)Cc1nnc(C)n1CC ZINC000195430964 367359524 /nfs/dbraw/zinc/35/95/24/367359524.db2.gz MLILJIZWAGKTJA-UHFFFAOYSA-N 0 0 220.320 1.780 10 30 BDEERN CC1CC(C#N)(C(=O)N2CCC[C@H](O)[C@H]2C)C1 ZINC000384954475 367763868 /nfs/dbraw/zinc/76/38/68/367763868.db2.gz GPMUOIGDKVDXCI-ZUXSNHBTSA-N 0 0 236.315 1.298 10 30 BDEERN CC#CCCn1cc(Cl)c([N+](=O)[O-])n1 ZINC000161372106 368140664 /nfs/dbraw/zinc/14/06/64/368140664.db2.gz ZGMSFRSVMKUGES-UHFFFAOYSA-N 0 0 213.624 1.858 10 30 BDEERN C=C[C@H](OCC(=O)N(C)OC)C(F)(F)F ZINC000114983289 368965608 /nfs/dbraw/zinc/96/56/08/368965608.db2.gz HEKLDVKMLIDKEJ-LURJTMIESA-N 0 0 227.182 1.140 10 30 BDEERN O=C[C@H]1CCCCN1Cc1ccncc1 ZINC000054237276 369061698 /nfs/dbraw/zinc/06/16/98/369061698.db2.gz KUFUZYKEUYDTIH-GFCCVEGCSA-N 0 0 204.273 1.635 10 30 BDEERN C[C@H](NC(=O)c1ccc(C#N)cn1)[C@H]1CCCO1 ZINC000107446504 369348209 /nfs/dbraw/zinc/34/82/09/369348209.db2.gz ZLAGCEHLRCWNLR-JOYOIKCWSA-N 0 0 245.282 1.251 10 30 BDEERN C[C@@H](NC(=O)c1ccc(C#N)cn1)[C@@H]1CCCO1 ZINC000107446502 369348226 /nfs/dbraw/zinc/34/82/26/369348226.db2.gz ZLAGCEHLRCWNLR-SKDRFNHKSA-N 0 0 245.282 1.251 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250653915 369569828 /nfs/dbraw/zinc/56/98/28/369569828.db2.gz NETABEMBYWZELI-SVNGYHJRSA-N 0 0 218.300 1.841 10 30 BDEERN N#CCCCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250666360 369571802 /nfs/dbraw/zinc/57/18/02/369571802.db2.gz SBEAUUJLMBQBOS-JGPRNRPPSA-N 0 0 206.289 1.843 10 30 BDEERN C[C@@H]1C[C@H](O)CCN1C(=O)c1cccc(C#N)c1 ZINC000601720425 369669620 /nfs/dbraw/zinc/66/96/20/369669620.db2.gz FIAPGHSDNNSHAK-ZWNOBZJWSA-N 0 0 244.294 1.544 10 30 BDEERN CC(C)(/C=N/[O-])/[N+](O)=C/c1ccncc1 ZINC000225414743 370580245 /nfs/dbraw/zinc/58/02/45/370580245.db2.gz HAHXSZWWSUOZEN-UPAULDTKSA-O 0 0 208.241 1.141 10 30 BDEERN [NH3+][C@H](CS)C[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000013528279 181623336 /nfs/dbraw/zinc/62/33/36/181623336.db2.gz GDMKFHSYTVRKHD-HLTSFMKQSA-N 0 0 217.334 1.525 10 30 BDEERN C[C@]1(C(=O)NCC#N)CC1(Cl)Cl ZINC000162027059 371602404 /nfs/dbraw/zinc/60/24/04/371602404.db2.gz MZEPGJSCXNEALQ-ZCFIWIBFSA-N 0 0 207.060 1.210 10 30 BDEERN N#Cc1cccc2c1NC(=O)CCS2 ZINC000162408908 371670839 /nfs/dbraw/zinc/67/08/39/371670839.db2.gz DBQXLRXNHWMPSD-UHFFFAOYSA-N 0 0 204.254 1.993 10 30 BDEERN N#Cc1cnc(Br)c([N+](=O)[O-])c1 ZINC000216320034 371741090 /nfs/dbraw/zinc/74/10/90/371741090.db2.gz LJEMRACRMMYMFY-UHFFFAOYSA-N 0 0 228.005 1.624 10 30 BDEERN COc1cc(NC(C)=O)cc(C#N)c1N ZINC000131880072 371703622 /nfs/dbraw/zinc/70/36/22/371703622.db2.gz HSBCQYUSFSXTLO-UHFFFAOYSA-N 0 0 205.217 1.107 10 30 BDEERN C[C@H](CS)C[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000227246401 371815148 /nfs/dbraw/zinc/81/51/48/371815148.db2.gz ZMCMEMKQBKMOIK-UWVGGRQHSA-N 0 0 202.367 1.188 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ncccc1N ZINC000132676423 371892274 /nfs/dbraw/zinc/89/22/74/371892274.db2.gz AGNYWWBNCRCQQH-PSASIEDQSA-N 0 0 230.271 1.086 10 30 BDEERN C=C(C[N@@H+]1CCC[C@@H]2CCC[C@H]21)C(=O)[O-] ZINC000228024510 371978589 /nfs/dbraw/zinc/97/85/89/371978589.db2.gz JCHGQGJZRZVVMA-WDEREUQCSA-N 0 0 209.289 1.892 10 30 BDEERN C=CCSc1cn[nH]c(=O)c1Cl ZINC000306609729 372045659 /nfs/dbraw/zinc/04/56/59/372045659.db2.gz ZAEFSAXLZUKSNI-UHFFFAOYSA-N 0 0 202.666 1.701 10 30 BDEERN COc1ncc([C@H]2CC[C@](C)(C=O)O2)s1 ZINC000306638426 372048987 /nfs/dbraw/zinc/04/89/87/372048987.db2.gz BXIPHMZAEWFIAT-GMSGAONNSA-N 0 0 227.285 1.961 10 30 BDEERN CN[C@@]1(C#N)CCN(Cc2ccccc2)[C@@H]1C ZINC000306778166 372066922 /nfs/dbraw/zinc/06/69/22/372066922.db2.gz PRUCPHZUKPFQAV-TZMCWYRMSA-N 0 0 229.327 1.763 10 30 BDEERN C#CCNc1cc(Br)ncn1 ZINC000229299289 372138397 /nfs/dbraw/zinc/13/83/97/372138397.db2.gz PZLYMWDDMOZIRB-UHFFFAOYSA-N 0 0 212.050 1.284 10 30 BDEERN C[C@@](Br)(C#N)[C@@H]1CCOC1 ZINC000229665372 372179045 /nfs/dbraw/zinc/17/90/45/372179045.db2.gz OPEZITUOUCDBEX-RNFRBKRXSA-N 0 0 204.067 1.700 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1sccc1C#N ZINC000171048041 372273974 /nfs/dbraw/zinc/27/39/74/372273974.db2.gz WFDIBWDZQUZLJP-SVRRBLITSA-N 0 0 206.270 1.758 10 30 BDEERN COC(OC)c1c(/C=N/O)ccnc1Cl ZINC000038530310 372694982 /nfs/dbraw/zinc/69/49/82/372694982.db2.gz JTNFUKQAQOCFIE-LFYBBSHMSA-N 0 0 230.651 1.835 10 30 BDEERN O=C(C[C@H](O)c1ccc(Cl)cc1)NO ZINC000096931629 182023926 /nfs/dbraw/zinc/02/39/26/182023926.db2.gz LNIGBUSWLZDUPU-QMMMGPOBSA-N 0 0 215.636 1.269 10 30 BDEERN C=CCCS(=O)(=O)N1CCCC[C@H]1C(C)=O ZINC000632422207 372932080 /nfs/dbraw/zinc/93/20/80/372932080.db2.gz IIIFNDXVBFYFES-NSHDSACASA-N 0 0 245.344 1.336 10 30 BDEERN CC1CCC(C#N)(NS(C)(=O)=O)CC1 ZINC000040364643 373208879 /nfs/dbraw/zinc/20/88/79/373208879.db2.gz DBTFQUYDYWOCRB-UHFFFAOYSA-N 0 0 216.306 1.008 10 30 BDEERN N#C[C@@H]1CC(=O)N(Cc2nccs2)C1 ZINC000070051818 374115935 /nfs/dbraw/zinc/11/59/35/374115935.db2.gz ZVAQEKGBQLZRFA-ZETCQYMHSA-N 0 0 207.258 1.015 10 30 BDEERN NN=C(N)c1ccc(Br)cc1Cl ZINC000042038672 374234488 /nfs/dbraw/zinc/23/44/88/374234488.db2.gz QTPAYFACNMXBQE-UHFFFAOYSA-N 0 0 248.511 1.682 10 30 BDEERN O=C(Nc1cccc(C#CCCO)n1)C1CCC1 ZINC000037550543 182367564 /nfs/dbraw/zinc/36/75/64/182367564.db2.gz BYGCMXNJOJQMGE-UHFFFAOYSA-N 0 0 244.294 1.554 10 30 BDEERN O=c1nc(-c2ccccc2)cc(C=NO)[nH]1 ZINC000098179193 183009653 /nfs/dbraw/zinc/00/96/53/183009653.db2.gz YKWAHYNYEWZOPG-KPKJPENVSA-N 0 0 215.212 1.245 10 30 BDEERN OCCC#Cc1cccc(Cn2cncn2)c1 ZINC000049618988 183042818 /nfs/dbraw/zinc/04/28/18/183042818.db2.gz QBEOLTOTJNYMTR-UHFFFAOYSA-N 0 0 227.267 1.060 10 30 BDEERN OCC#Cc1cccc(OCCn2cccn2)c1 ZINC000049326240 183033223 /nfs/dbraw/zinc/03/32/23/183033223.db2.gz WZXCWYYEOLYTMP-UHFFFAOYSA-N 0 0 242.278 1.306 10 30 BDEERN CCCN(C)C(=O)c1cncc(C#CCCO)c1 ZINC000049628646 169062575 /nfs/dbraw/zinc/06/25/75/169062575.db2.gz CJQJCXAKLCLWMM-UHFFFAOYSA-N 0 0 246.310 1.298 10 30 BDEERN CCCN(CC#N)S(=O)(=O)CCC(C)C ZINC000104430086 169091868 /nfs/dbraw/zinc/09/18/68/169091868.db2.gz JVGYRBQDOHHSQM-UHFFFAOYSA-N 0 0 232.349 1.598 10 30 BDEERN CCCNC(=O)CNc1cc(C)nc(C)c1C#N ZINC000211680314 169230144 /nfs/dbraw/zinc/23/01/44/169230144.db2.gz SFJHKFIQADTAQN-UHFFFAOYSA-N 0 0 246.314 1.508 10 30 BDEERN CCCNC(=O)NCc1cccc(C#CCO)c1 ZINC000049589788 169238012 /nfs/dbraw/zinc/23/80/12/169238012.db2.gz SLWPUOIJDNZPKY-UHFFFAOYSA-N 0 0 246.310 1.240 10 30 BDEERN CCCN[C@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175704 169283818 /nfs/dbraw/zinc/28/38/18/169283818.db2.gz OSXCMPPEKKGTAY-SNVBAGLBSA-N 0 0 218.256 1.980 10 30 BDEERN C[C@H](C#N)N1CCCN(CC(F)F)CC1 ZINC000182323142 134344148 /nfs/dbraw/zinc/34/41/48/134344148.db2.gz KEEYNVMYTSKJAB-SECBINFHSA-N 0 0 217.263 1.171 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C/C2=N/O ZINC000100076760 166657717 /nfs/dbraw/zinc/65/77/17/166657717.db2.gz ACQUHAODYILYFJ-UXWMJPMVSA-N 0 0 226.276 1.846 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CC1CCC1 ZINC000225121210 134351083 /nfs/dbraw/zinc/35/10/83/134351083.db2.gz APPMDYXRTVWGOA-QWRGUYRKSA-N 0 0 206.289 1.985 10 30 BDEERN CCCn1c2ccccc2n(CCC=O)c1=O ZINC000062542773 169611162 /nfs/dbraw/zinc/61/11/62/169611162.db2.gz PQQAUFBOJYICBF-UHFFFAOYSA-N 0 0 232.283 1.802 10 30 BDEERN C=C(C)CN1CCOC[C@H]1c1nc(C)no1 ZINC000185077964 134373152 /nfs/dbraw/zinc/37/31/52/134373152.db2.gz BBSNWFYUYQPCOW-JTQLQIEISA-N 0 0 223.276 1.327 10 30 BDEERN COc1cc(/N=C/N(C)C)c(C#N)cc1[N+](=O)[O-] ZINC000066325862 383858752 /nfs/dbraw/zinc/85/87/52/383858752.db2.gz KRQJJPTWQAWICH-NTUHNPAUSA-N 0 0 248.242 1.696 10 30 BDEERN CC(C)=C[C@@H](C#N)NC(=O)c1cncnc1 ZINC000089224033 383951400 /nfs/dbraw/zinc/95/14/00/383951400.db2.gz RFSJOVUOVAJSDZ-JTQLQIEISA-N 0 0 216.244 1.065 10 30 BDEERN C[C@H]1C[C@@H](O)CN(C(=O)c2cccc(C#N)c2)C1 ZINC000335088370 384019379 /nfs/dbraw/zinc/01/93/79/384019379.db2.gz YYRQCMZLFGIOMU-GXFFZTMASA-N 0 0 244.294 1.401 10 30 BDEERN CCC[C@H](C=O)NC(=O)OC(C)(C)C ZINC000039091347 384099851 /nfs/dbraw/zinc/09/98/51/384099851.db2.gz POQXUDBUMCSVHF-MRVPVSSYSA-N 0 0 201.266 1.879 10 30 BDEERN CC(=O)Nc1ccc(C(=O)/C=C\N(C)C)cc1 ZINC000097563389 384232156 /nfs/dbraw/zinc/23/21/56/384232156.db2.gz FBZDFAKFAMKMMN-HJWRWDBZSA-N 0 0 232.283 1.903 10 30 BDEERN CCCc1noc(-c2ccnc(C#N)c2)n1 ZINC000233403624 384343215 /nfs/dbraw/zinc/34/32/15/384343215.db2.gz SIWPJHGRFOXVFT-UHFFFAOYSA-N 0 0 214.228 1.956 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1cnccc1C#N ZINC000134558799 384355060 /nfs/dbraw/zinc/35/50/60/384355060.db2.gz XVKOKRSCLDVMBK-WCBMZHEXSA-N 0 0 203.245 1.543 10 30 BDEERN Cc1ccnc(N[C@H]2CCO[C@@H]2C)c1C#N ZINC000134558705 384356504 /nfs/dbraw/zinc/35/65/04/384356504.db2.gz AHLIVGSWNYPBET-KOLCDFICSA-N 0 0 217.272 1.851 10 30 BDEERN CCOc1cc(CC#N)c(O)cc1C#N ZINC000575646360 384425469 /nfs/dbraw/zinc/42/54/69/384425469.db2.gz NGSVOOIUWBSQBF-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN Cc1nnc(N[C@@H]2CCC[C@@H]2C#N)nc1C ZINC000309884028 384692826 /nfs/dbraw/zinc/69/28/26/384692826.db2.gz XFIFZOZNGKVBAW-NXEZZACHSA-N 0 0 217.276 1.593 10 30 BDEERN C=CCCC[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643879169 384721492 /nfs/dbraw/zinc/72/14/92/384721492.db2.gz LOHHLBHFTRMNRS-GFCCVEGCSA-N 0 0 227.304 1.518 10 30 BDEERN Cc1nnsc1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000087428332 384789896 /nfs/dbraw/zinc/78/98/96/384789896.db2.gz SCXXMHGFRRPIDC-SFYZADRCSA-N 0 0 236.300 1.269 10 30 BDEERN Cc1nnsc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000087428330 384791699 /nfs/dbraw/zinc/79/16/99/384791699.db2.gz SCXXMHGFRRPIDC-HTQZYQBOSA-N 0 0 236.300 1.269 10 30 BDEERN C=CCNC(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000175600837 384801447 /nfs/dbraw/zinc/80/14/47/384801447.db2.gz KQFHQKMEGIQUQO-LLVKDONJSA-N 0 0 234.303 1.243 10 30 BDEERN Cc1cnn([C@@H]2CCCN(CC#N)C2)c1 ZINC000105900781 384888676 /nfs/dbraw/zinc/88/86/76/384888676.db2.gz VNRFJTJBSOYCJJ-LLVKDONJSA-N 0 0 204.277 1.352 10 30 BDEERN COC(=O)[C@H](CC(C)C)N[C@H]1CCC[C@@H]1C#N ZINC000054827544 384858743 /nfs/dbraw/zinc/85/87/43/384858743.db2.gz WNVPUKXXEIQHLR-WOPDTQHZSA-N 0 0 238.331 1.856 10 30 BDEERN N#CCc1c(N)c(O)ccc1Br ZINC000575714524 384866059 /nfs/dbraw/zinc/86/60/59/384866059.db2.gz QDVWTQFCKGCBRI-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN Cn1cc(CN[C@H]2CCCC[C@@H]2C#N)cn1 ZINC000054826278 384894921 /nfs/dbraw/zinc/89/49/21/384894921.db2.gz WTCPSBRPSCULMA-NEPJUHHUSA-N 0 0 218.304 1.592 10 30 BDEERN N#CCc1cc(C(F)(F)F)c(N)cc1N ZINC000575721901 384898581 /nfs/dbraw/zinc/89/85/81/384898581.db2.gz ZFXRYRJYWKHYBD-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN C[C@@H](CC#N)NC(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000247066898 384904400 /nfs/dbraw/zinc/90/44/00/384904400.db2.gz VNPMVQRHZCQKGU-MMWGEVLESA-N 0 0 224.304 1.608 10 30 BDEERN COC(=O)Cc1cc(C#N)cc(C)c1C ZINC000260165097 384971033 /nfs/dbraw/zinc/97/10/33/384971033.db2.gz OHHKUJFDACSUJY-UHFFFAOYSA-N 0 0 203.241 1.891 10 30 BDEERN N#Cc1c[nH]c(C(=O)N[C@H]2CCCC[C@H]2CO)c1 ZINC000084058445 385078314 /nfs/dbraw/zinc/07/83/14/385078314.db2.gz XIIBWFGDRZGNER-QWRGUYRKSA-N 0 0 247.298 1.167 10 30 BDEERN CC(C)[C@H](C)NS(=O)(=O)N(C)[C@@H](C)CC#N ZINC000407978221 385038719 /nfs/dbraw/zinc/03/87/19/385038719.db2.gz XTNNQAZJYDYCRJ-UWVGGRQHSA-N 0 0 247.364 1.099 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cccc(F)c1C#N ZINC000189100678 385097021 /nfs/dbraw/zinc/09/70/21/385097021.db2.gz UNCIYMRZXCRCDU-WRWORJQWSA-N 0 0 218.231 1.836 10 30 BDEERN C=CC[C@@H](C)NC(=O)[C@]1(OCC)CCOC1 ZINC000401656087 385146551 /nfs/dbraw/zinc/14/65/51/385146551.db2.gz SBLYXGINRVWCQS-PWSUYJOCSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@H](CNc1cccc(C#N)n1)[S@](C)=O ZINC000135514141 385157146 /nfs/dbraw/zinc/15/71/46/385157146.db2.gz JWKOAAJEMDJTDW-ANRSDYALSA-N 0 0 223.301 1.132 10 30 BDEERN CCSC[C@H](C)N(C)c1cnc(C#N)cn1 ZINC000126103071 385178163 /nfs/dbraw/zinc/17/81/63/385178163.db2.gz SQWDWSILXRUKNG-VIFPVBQESA-N 0 0 236.344 1.926 10 30 BDEERN C=CC[C@H](C)NC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000247185810 385301027 /nfs/dbraw/zinc/30/10/27/385301027.db2.gz SAAGAGZSIIOBHN-HBNTYKKESA-N 0 0 226.320 1.818 10 30 BDEERN C[C@](O)(CC(=O)N[C@H]1CCC[C@@H]1C#N)C1CC1 ZINC000407994400 385333994 /nfs/dbraw/zinc/33/39/94/385333994.db2.gz AASOSEYTAHTUAT-CDMKHQONSA-N 0 0 236.315 1.346 10 30 BDEERN COCC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000407997573 385342179 /nfs/dbraw/zinc/34/21/79/385342179.db2.gz XCCGSTZVPZCDHD-ZJUUUORDSA-N 0 0 224.304 1.467 10 30 BDEERN CS[C@H](C)CC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408005879 385371117 /nfs/dbraw/zinc/37/11/17/385371117.db2.gz SZMLYCFUXMZDHS-BBBLOLIVSA-N 0 0 226.345 1.936 10 30 BDEERN COc1cc(N2CCC(=O)CC2)cc(F)c1C#N ZINC000584598887 385468379 /nfs/dbraw/zinc/46/83/79/385468379.db2.gz SMLPZLYDFPIDIG-UHFFFAOYSA-N 0 0 248.257 1.875 10 30 BDEERN CS(=O)(=O)c1ccc([C@@H]2CO2)cc1F ZINC000156609506 385460281 /nfs/dbraw/zinc/46/02/81/385460281.db2.gz LMRQGHXNQFXNBF-QMMMGPOBSA-N 0 0 216.233 1.301 10 30 BDEERN O=CCCc1cccc2c1OCCCO2 ZINC000257987578 385522986 /nfs/dbraw/zinc/52/29/86/385522986.db2.gz AWCAAABTZLEOIN-UHFFFAOYSA-N 0 0 206.241 1.979 10 30 BDEERN C#CCNc1[nH+]c(C)cc(C)c1C(=O)[O-] ZINC000037978332 385590483 /nfs/dbraw/zinc/59/04/83/385590483.db2.gz YGSVYZWYTKPHJK-UHFFFAOYSA-N 0 0 204.229 1.442 10 30 BDEERN Cc1nc(CN[C@@H]2CCC[C@H]2C#N)no1 ZINC000231804786 385649988 /nfs/dbraw/zinc/64/99/88/385649988.db2.gz RVEIOEZIUDLASO-DTWKUNHWSA-N 0 0 206.249 1.160 10 30 BDEERN COC(=O)C#Cc1ncccc1Br ZINC000231808393 385654307 /nfs/dbraw/zinc/65/43/07/385654307.db2.gz QACDFQKPHUODMT-UHFFFAOYSA-N 0 0 240.056 1.369 10 30 BDEERN COC(=O)c1cn(-c2ccc(OC)cc2)cc1O ZINC000253565268 385683534 /nfs/dbraw/zinc/68/35/34/385683534.db2.gz HMYFENWAAHOBGO-UHFFFAOYSA-N 0 0 247.250 1.141 10 30 BDEERN O=C(ONCc1cccnc1)C1CCOCC1 ZINC000211944619 385700395 /nfs/dbraw/zinc/70/03/95/385700395.db2.gz CFDIYMJIEGXDHO-UHFFFAOYSA-N 0 0 236.271 1.056 10 30 BDEERN CC[C@@H]1CCC[C@@H]1NS(=O)(=O)CCC#N ZINC000408460503 385735568 /nfs/dbraw/zinc/73/55/68/385735568.db2.gz OSYVRIHZMZGJRZ-ZJUUUORDSA-N 0 0 230.333 1.398 10 30 BDEERN C[C@@H]1CCCCN1C(=O)CN[C@H]1CCC[C@H]1C#N ZINC000408463044 385746086 /nfs/dbraw/zinc/74/60/86/385746086.db2.gz BKPRROFYDXEVLB-AGIUHOORSA-N 0 0 249.358 1.669 10 30 BDEERN C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(N)C#N ZINC000260510424 385886137 /nfs/dbraw/zinc/88/61/37/385886137.db2.gz NZYARUVJKPPVIN-CABZTGNLSA-N 0 0 239.319 1.484 10 30 BDEERN CCc1cc(C#N)c(O)c(C(=O)OC)c1 ZINC000260509801 385886243 /nfs/dbraw/zinc/88/62/43/385886243.db2.gz KBYGBXHROIEWBU-UHFFFAOYSA-N 0 0 205.213 1.613 10 30 BDEERN Cc1cc(N(CC#N)CC#N)nc(Cl)n1 ZINC000052814066 385992884 /nfs/dbraw/zinc/99/28/84/385992884.db2.gz IGFZKXIWGFURJR-UHFFFAOYSA-N 0 0 221.651 1.292 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1c(F)cc(C#N)cc1F ZINC000151215488 386030418 /nfs/dbraw/zinc/03/04/18/386030418.db2.gz VYDHIHDBAHLMKG-LDWIPMOCSA-N 0 0 236.221 1.975 10 30 BDEERN CCO[C@H](C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408332225 386094860 /nfs/dbraw/zinc/09/48/60/386094860.db2.gz VJLHOIAXZIQFJT-BBBLOLIVSA-N 0 0 210.277 1.220 10 30 BDEERN CCC[N@@H+]1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408339575 386129336 /nfs/dbraw/zinc/12/93/36/386129336.db2.gz QKEOUMKFAJCTMK-YNEHKIRRSA-N 0 0 249.358 1.669 10 30 BDEERN CCC[N@@H+]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408339574 386130050 /nfs/dbraw/zinc/13/00/50/386130050.db2.gz QKEOUMKFAJCTMK-RWMBFGLXSA-N 0 0 249.358 1.669 10 30 BDEERN C/C=C/C(=O)c1nn(C)cc1Br ZINC000575578992 386204197 /nfs/dbraw/zinc/20/41/97/386204197.db2.gz HJTXZGHQMYZDRK-ONEGZZNKSA-N 0 0 229.077 1.941 10 30 BDEERN C[C@H](S)C(=O)Nc1cnn(C)c1Cl ZINC000575592713 386355414 /nfs/dbraw/zinc/35/54/14/386355414.db2.gz GQNJXJDLCUGLIH-BYPYZUCNSA-N 0 0 219.697 1.330 10 30 BDEERN CCOC(=O)[C@@H]1[C@H]([C@H]2C[C@H]2C=O)C1(C)C ZINC000521400532 386446871 /nfs/dbraw/zinc/44/68/71/386446871.db2.gz NXQBYGVGGCSLNA-XKNYDFJKSA-N 0 0 210.273 1.657 10 30 BDEERN C#CCN(C)[C@@H](C)C(=O)N[C@@H](C)c1ccccc1 ZINC000192224562 386488479 /nfs/dbraw/zinc/48/84/79/386488479.db2.gz XODIKKULURGTSI-STQMWFEESA-N 0 0 244.338 1.817 10 30 BDEERN CC[C@H](SC)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408414004 386551905 /nfs/dbraw/zinc/55/19/05/386551905.db2.gz DRFSODUVRHUEDV-BBBLOLIVSA-N 0 0 226.345 1.936 10 30 BDEERN COC(=O)c1cnc(OC(F)(F)F)cc1C#N ZINC000575374297 386787678 /nfs/dbraw/zinc/78/76/78/386787678.db2.gz KOKOMAUNHMRKHI-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN C=C(CC[C@@H](C)C(=O)OC)C(=O)OC ZINC000006036195 386820649 /nfs/dbraw/zinc/82/06/49/386820649.db2.gz SUISJNPVANLQPB-MRVPVSSYSA-N 0 0 200.234 1.305 10 30 BDEERN N#CCc1cnc(OC(F)(F)F)cc1[N+](=O)[O-] ZINC000575375915 386803907 /nfs/dbraw/zinc/80/39/07/386803907.db2.gz YPWLGGGMCVWVTN-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CCOC(=O)Cc1c(O)cc(C#N)cc1CC ZINC000575386274 386945433 /nfs/dbraw/zinc/94/54/33/386945433.db2.gz LMGROPQAUXJRIL-UHFFFAOYSA-N 0 0 233.267 1.932 10 30 BDEERN CCc1c([N+](=O)[O-])ccc(C#N)c1C(=O)OC ZINC000575389051 386953088 /nfs/dbraw/zinc/95/30/88/386953088.db2.gz TVFFCKUNNAPBKI-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1cc(C#N)cc(CC(=O)OC)c1[N+](=O)[O-] ZINC000575389007 386953095 /nfs/dbraw/zinc/95/30/95/386953095.db2.gz PXWUFLRKPPSNDA-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1c(F)ccc(C#N)c1C=O ZINC000575390069 386954400 /nfs/dbraw/zinc/95/44/00/386954400.db2.gz UUKUGGFVCXVGHJ-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(F)cc(C#N)cc1CO ZINC000575390054 386955049 /nfs/dbraw/zinc/95/50/49/386955049.db2.gz QOOKCRPBIZEHNF-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN COC(=O)Cc1cc(O)c(C(F)F)c(C#N)c1 ZINC000575388098 386958412 /nfs/dbraw/zinc/95/84/12/386958412.db2.gz WBDUTZZRNBJHMY-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1ccc(CC(=O)OC)c(OC)c1C#N ZINC000575388000 386958516 /nfs/dbraw/zinc/95/85/16/386958516.db2.gz JVJKXPAXEHKQOQ-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCc1ccc(OC)c(C#N)c1CC(=O)OC ZINC000575388047 386959006 /nfs/dbraw/zinc/95/90/06/386959006.db2.gz PEBAGAAKWNEODS-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN CCOC(=O)c1cc(C=O)cc([N+](=O)[O-])c1C#N ZINC000575390908 386960129 /nfs/dbraw/zinc/96/01/29/386960129.db2.gz IZENSNQSURZUHU-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C)c1C=O ZINC000575392767 386961918 /nfs/dbraw/zinc/96/19/18/386961918.db2.gz YTJWAKXMACXPER-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(C#N)c1C=O ZINC000575392734 386962706 /nfs/dbraw/zinc/96/27/06/386962706.db2.gz TVQJRKGGNJNZCZ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN COC(=O)c1c(OC)ccc(C#N)c1[N+](=O)[O-] ZINC000575393432 386981206 /nfs/dbraw/zinc/98/12/06/386981206.db2.gz IBHSIBJEOBOFIX-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)c1cc(C#N)c(C)cc1[N+](=O)[O-] ZINC000575394131 386991756 /nfs/dbraw/zinc/99/17/56/386991756.db2.gz DTYDMTGBYKSPKH-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1c(C#N)c(C)ccc1OC ZINC000575393876 386992797 /nfs/dbraw/zinc/99/27/97/386992797.db2.gz YCPKYPNQSCJCTJ-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1cc(C)c([N+](=O)[O-])cc1C#N ZINC000575394107 386992912 /nfs/dbraw/zinc/99/29/12/386992912.db2.gz BLMNOUMEGBAUBP-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)c1cc(C#N)c(C)c([N+](=O)[O-])c1 ZINC000575394602 386993856 /nfs/dbraw/zinc/99/38/56/386993856.db2.gz MOHXEMIVODCCMF-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1cc(C)c(C#N)cc1[N+](=O)[O-] ZINC000575394575 386998637 /nfs/dbraw/zinc/99/86/37/386998637.db2.gz KICZZVLTZMLKII-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1c(CC)ccc(C#N)c1CO ZINC000575386293 386949258 /nfs/dbraw/zinc/94/92/58/386949258.db2.gz NYLMSXWIDLGFPQ-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1ccc(CO)c(C#N)c1CC ZINC000575386405 386949416 /nfs/dbraw/zinc/94/94/16/386949416.db2.gz RNNRASHAZCSWME-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)Cc1ccc(F)c(OC)c1C#N ZINC000575390372 386951902 /nfs/dbraw/zinc/95/19/02/386951902.db2.gz FTSODHLOCFRINB-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN C[S@](=O)/N=C/c1ccc(O)c(F)c1 ZINC000575457661 387031250 /nfs/dbraw/zinc/03/12/50/387031250.db2.gz GJYZLYFVGWABHU-KADSFNECSA-N 0 0 201.222 1.244 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000187585142 387206387 /nfs/dbraw/zinc/20/63/87/387206387.db2.gz GIAKIGYRCBKDOI-UTUOFQBUSA-N 0 0 236.315 1.267 10 30 BDEERN CN(CC#N)C(=O)c1cccn1-c1cccnc1 ZINC000064552109 387216864 /nfs/dbraw/zinc/21/68/64/387216864.db2.gz JXWNGQFKCJREMP-UHFFFAOYSA-N 0 0 240.266 1.468 10 30 BDEERN C[C@@H]1CCC[C@@H]1C(=O)N1CCO[C@@H](C#N)C1 ZINC000230171766 387240290 /nfs/dbraw/zinc/24/02/90/387240290.db2.gz LWSPXKKXFMUUFE-VWYCJHECSA-N 0 0 222.288 1.174 10 30 BDEERN C[Si](C)(C)C#Cc1ccc2nncn2n1 ZINC000575601258 387361413 /nfs/dbraw/zinc/36/14/13/387361413.db2.gz SNMLPHINUYNQPE-UHFFFAOYSA-N 0 0 216.320 1.353 10 30 BDEERN COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=NO ZINC000575601726 387367379 /nfs/dbraw/zinc/36/73/79/387367379.db2.gz HFILZJXNNTYUAV-JVHMLUBASA-N 0 0 211.261 1.816 10 30 BDEERN CCOc1cc(OC)c(C#N)c(OC)c1 ZINC000575671131 387337735 /nfs/dbraw/zinc/33/77/35/387337735.db2.gz HLKQYSBMHGAJKJ-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN CCc1cc(N)c([N+](=O)[O-])c(CC#N)c1 ZINC000575718207 387424736 /nfs/dbraw/zinc/42/47/36/387424736.db2.gz GBXJQPSXATUIPE-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN COc1c(N)c(CC#N)ccc1[N+](=O)[O-] ZINC000575716178 387431801 /nfs/dbraw/zinc/43/18/01/387431801.db2.gz BPNYIWCGXOMBRM-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)cc([N+](=O)[O-])c1Cl ZINC000575716329 387432576 /nfs/dbraw/zinc/43/25/76/387432576.db2.gz QTOWGAICGVHUMS-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1ccc(N)c(O)c1OC(F)F ZINC000575717551 387436011 /nfs/dbraw/zinc/43/60/11/387436011.db2.gz SJPHGHLKZSWDJN-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN C=C[C@H](C)Nc1nc(F)ncc1Cl ZINC000575519173 387442441 /nfs/dbraw/zinc/44/24/41/387442441.db2.gz GKAMWGVVWBOTGF-YFKPBYRVSA-N 0 0 201.632 1.677 10 30 BDEERN N#CCc1cc(N)cc(OC(F)F)c1N ZINC000575722166 387444671 /nfs/dbraw/zinc/44/46/71/387444671.db2.gz CTDZSPREBQWAHQ-UHFFFAOYSA-N 0 0 213.187 1.518 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1c(C)noc1C ZINC000263938698 387389475 /nfs/dbraw/zinc/38/94/75/387389475.db2.gz AEHMJEMBDVZCIS-UHFFFAOYSA-N 0 0 244.316 1.239 10 30 BDEERN CC[C@H](Nc1ncc(C#N)cc1Cl)C(N)=O ZINC000292392060 387494170 /nfs/dbraw/zinc/49/41/70/387494170.db2.gz QYARDMBJIOKQTD-QMMMGPOBSA-N 0 0 238.678 1.282 10 30 BDEERN C#C[C@H](C)Nc1cnn(C)c1Br ZINC000575529962 387543372 /nfs/dbraw/zinc/54/33/72/387543372.db2.gz AEPHDADSCQFBLT-LURJTMIESA-N 0 0 228.093 1.616 10 30 BDEERN N#CCNC(=O)c1csc(Br)n1 ZINC000575525354 387529050 /nfs/dbraw/zinc/52/90/50/387529050.db2.gz IVSZWDYEPDDXOS-UHFFFAOYSA-N 0 0 246.089 1.159 10 30 BDEERN CC[C@H](C#N)Nc1cnn(C)c1Br ZINC000575530060 387541021 /nfs/dbraw/zinc/54/10/21/387541021.db2.gz ARDKBNMXEYBOIB-ZCFIWIBFSA-N 0 0 243.108 1.897 10 30 BDEERN C=CCCn1cc(Br)c(N)n1 ZINC000575559431 387700716 /nfs/dbraw/zinc/70/07/16/387700716.db2.gz ZGIFQZCBYAOHNY-UHFFFAOYSA-N 0 0 216.082 1.634 10 30 BDEERN CC[C@@H](C#N)NC(=O)[C@H]1CCCc2cccnc21 ZINC000194805194 387898458 /nfs/dbraw/zinc/89/84/58/387898458.db2.gz QDKVLPPWLGJTBU-RYUDHWBXSA-N 0 0 243.310 1.920 10 30 BDEERN CCOc1cc(O)cc(C#N)c1CC#N ZINC000575647484 387881401 /nfs/dbraw/zinc/88/14/01/387881401.db2.gz QRVTXKTWQIMPEV-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN N#CCc1cc(F)cc(C#N)c1[N+](=O)[O-] ZINC000575649362 387886192 /nfs/dbraw/zinc/88/61/92/387886192.db2.gz UVXSELJPTIPRTN-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN Cc1ccnc(NC2CCS(=O)CC2)c1C#N ZINC000168645091 387887033 /nfs/dbraw/zinc/88/70/33/387887033.db2.gz HPQWNWXVPHPSIA-UHFFFAOYSA-N 0 0 249.339 1.585 10 30 BDEERN C[C@H]1CN(C(=O)C2(C#N)CCC2)C[C@H](C)O1 ZINC000083795453 388062279 /nfs/dbraw/zinc/06/22/79/388062279.db2.gz ILJMQPMOMLYTBE-UWVGGRQHSA-N 0 0 222.288 1.316 10 30 BDEERN C=C(C)CN(CC)C(=O)[C@@]1(OC)CCOC1 ZINC000276522705 388349538 /nfs/dbraw/zinc/34/95/38/388349538.db2.gz IMGAHLHONPFFGR-GFCCVEGCSA-N 0 0 227.304 1.217 10 30 BDEERN N#Cc1ccc(-c2nc([C@@H]3CCCO3)no2)[nH]1 ZINC000230999017 388377155 /nfs/dbraw/zinc/37/71/55/388377155.db2.gz KKBJQGRAXIUNIY-VIFPVBQESA-N 0 0 230.227 1.788 10 30 BDEERN C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@@H]1CCCO1 ZINC000175233087 388447182 /nfs/dbraw/zinc/44/71/82/388447182.db2.gz AYBNKHDCHZGXHB-KWQFWETISA-N 0 0 233.271 1.184 10 30 BDEERN CCOC(=O)Cc1cc(C)cc(C#N)c1CO ZINC000575391133 388587574 /nfs/dbraw/zinc/58/75/74/388587574.db2.gz KAFUADIIYRXRMO-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN N#Cc1cccc(CN2CCC(=O)CC2=O)c1 ZINC000299889720 388619659 /nfs/dbraw/zinc/61/96/59/388619659.db2.gz NUEXQVCXYHBTKP-UHFFFAOYSA-N 0 0 228.251 1.250 10 30 BDEERN CC(=N/N=C1/NC(=O)CS1)c1cccs1 ZINC000254398684 388737397 /nfs/dbraw/zinc/73/73/97/388737397.db2.gz NPZODRVSHYWZGC-UHFFFAOYSA-N 0 0 239.325 1.691 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000251597593 388749527 /nfs/dbraw/zinc/74/95/27/388749527.db2.gz GAGQTYMHCIMHOQ-RCWTZXSCSA-N 0 0 222.288 1.220 10 30 BDEERN CC(C)[C@H](C)NC(=O)c1cc(C#N)cn1C ZINC000080939515 388714921 /nfs/dbraw/zinc/71/49/21/388714921.db2.gz WODOQUGGQLPOTJ-VIFPVBQESA-N 0 0 219.288 1.671 10 30 BDEERN C[S@](=O)/N=C/c1cccc(O)c1Cl ZINC000575469744 388845276 /nfs/dbraw/zinc/84/52/76/388845276.db2.gz IJEWPMPJJJKGDP-KADSFNECSA-N 0 0 217.677 1.758 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCCSCC1 ZINC000575465081 388834838 /nfs/dbraw/zinc/83/48/38/388834838.db2.gz CUBWUKZWAVPFJR-YUMQZZPRSA-N 0 0 219.375 1.707 10 30 BDEERN Cc1cc(-n2cc([N+](=O)[O-])cn2)c(C#N)c(C)n1 ZINC000157467497 388835721 /nfs/dbraw/zinc/83/57/21/388835721.db2.gz YFTZYUFHAWKYKP-UHFFFAOYSA-N 0 0 243.226 1.664 10 30 BDEERN Cn1cc(C(=O)CC#N)nc1Br ZINC000575472312 388850339 /nfs/dbraw/zinc/85/03/39/388850339.db2.gz OMMDCONYGXUPAM-UHFFFAOYSA-N 0 0 228.049 1.279 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)COC(C)(C)C1 ZINC000575496393 388969508 /nfs/dbraw/zinc/96/95/08/388969508.db2.gz KKWGIEAUNINQQX-GFCCVEGCSA-N 0 0 240.303 1.972 10 30 BDEERN CC(C)C[C@H]1COCCN1c1nccc(C#N)n1 ZINC000297392505 132221507 /nfs/dbraw/zinc/22/15/07/132221507.db2.gz FEPIGKOJXMZLSE-LBPRGKRZSA-N 0 0 246.314 1.600 10 30 BDEERN C[C@H]1CN(c2cnccc2C#N)CCS1 ZINC000135520235 132240355 /nfs/dbraw/zinc/24/03/55/132240355.db2.gz SMCGYTGYXXULTR-VIFPVBQESA-N 0 0 219.313 1.895 10 30 BDEERN N#CCc1ccccc1N1CCOCC1 ZINC000033836234 132312078 /nfs/dbraw/zinc/31/20/78/132312078.db2.gz RZBJTHWYBYLCNJ-UHFFFAOYSA-N 0 0 202.257 1.589 10 30 BDEERN N#CCCN1C(=O)CCc2ccccc21 ZINC000019502458 132325638 /nfs/dbraw/zinc/32/56/38/132325638.db2.gz OAHIZYJUAMXXSV-UHFFFAOYSA-N 0 0 200.241 1.879 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1c1ccc(C#N)cn1 ZINC000042424980 132351718 /nfs/dbraw/zinc/35/17/18/132351718.db2.gz SVRRLDRWTFQMLB-NSHDSACASA-N 0 0 244.298 1.058 10 30 BDEERN O=C[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cn1 ZINC000054268136 132363868 /nfs/dbraw/zinc/36/38/68/132363868.db2.gz BRLWKPSRZMCZQL-JTQLQIEISA-N 0 0 235.243 1.548 10 30 BDEERN O=C(NC[C@H]1CCCO1)c1cnn2ccncc12 ZINC000329482850 133963169 /nfs/dbraw/zinc/96/31/69/133963169.db2.gz WHDYWHUITWRJQP-SECBINFHSA-N 0 0 246.270 1.213 10 30 BDEERN C[C@]1(NC(=O)c2cnn3ccncc23)CCOC1 ZINC000329531064 133963635 /nfs/dbraw/zinc/96/36/35/133963635.db2.gz JDBYVAQOJAUYQR-LBPRGKRZSA-N 0 0 246.270 1.213 10 30 BDEERN O=C(NCCC1CCOCC1)[C@@H]1CCC(=O)N1 ZINC000329708952 133982154 /nfs/dbraw/zinc/98/21/54/133982154.db2.gz MQBVHNCRKMDFGY-JTQLQIEISA-N 0 0 240.303 1.879 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1N[C@H]1CCN(C2CC2)C1=O ZINC000333585172 134118495 /nfs/dbraw/zinc/11/84/95/134118495.db2.gz KPNAGBHSFGKERG-DLOVCJGASA-N 0 0 233.315 1.032 10 30 BDEERN CC(C)(C#N)CC(=O)N1CCC[C@@](C)(O)CC1 ZINC000336374214 134145070 /nfs/dbraw/zinc/14/50/70/134145070.db2.gz OLSLRQDGQCUUHB-CYBMUJFWSA-N 0 0 238.331 1.690 10 30 BDEERN C[C@@H]1c2ccccc2O[C@@H]1C(=O)N(C)CCC#N ZINC000117765887 134221357 /nfs/dbraw/zinc/22/13/57/134221357.db2.gz FKLRFDIJPDDSBP-MFKMUULPSA-N 0 0 244.294 1.923 10 30 BDEERN CC#CCNC(=O)[C@@H]1Oc2ccccc2[C@H]1C ZINC000121546038 134234594 /nfs/dbraw/zinc/23/45/94/134234594.db2.gz YQORTGVYJYUCOP-ZWNOBZJWSA-N 0 0 229.279 1.691 10 30 BDEERN N#CCCNc1nccc(C#N)c1Cl ZINC000306383320 134243599 /nfs/dbraw/zinc/24/35/99/134243599.db2.gz VKIMHZCVPMGXRF-UHFFFAOYSA-N 0 0 206.636 1.932 10 30 BDEERN CCCN(CC#N)C(=O)[C@@H]1CCCn2ccnc21 ZINC000175038770 134284433 /nfs/dbraw/zinc/28/44/33/134284433.db2.gz WHIUJJRXXZRMHR-LLVKDONJSA-N 0 0 246.314 1.523 10 30 BDEERN C=CCCCC(=O)N1CCC(n2cncn2)CC1 ZINC000175486651 134287048 /nfs/dbraw/zinc/28/70/48/134287048.db2.gz RYABBEYOBRCWTE-UHFFFAOYSA-N 0 0 248.330 1.798 10 30 BDEERN C[C@@]1(Nc2ncccc2C#N)CCCOC1 ZINC000221177490 134317013 /nfs/dbraw/zinc/31/70/13/134317013.db2.gz LHYZDPBTZUDFHY-GFCCVEGCSA-N 0 0 217.272 1.934 10 30 BDEERN COc1cccc(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000224387345 134346261 /nfs/dbraw/zinc/34/62/61/134346261.db2.gz YZKZTZCJRACGQR-CMPLNLGQSA-N 0 0 231.299 1.872 10 30 BDEERN N#Cc1cc(F)ccc1CN1CC[C@@H](CCO)C1 ZINC000227570736 134383343 /nfs/dbraw/zinc/38/33/43/134383343.db2.gz FXBIONXKADJRDF-NSHDSACASA-N 0 0 248.301 1.902 10 30 BDEERN C[C@@H]1CCC[C@@H](NS(=O)(=O)CCC#N)[C@H]1C ZINC000408192215 134461846 /nfs/dbraw/zinc/46/18/46/134461846.db2.gz LVHXSVQZRLGMLH-OUAUKWLOSA-N 0 0 244.360 1.644 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccc(CC#N)cc1 ZINC000103361354 134480758 /nfs/dbraw/zinc/48/07/58/134480758.db2.gz USFOXRBVJQRDOW-SNVBAGLBSA-N 0 0 232.283 1.974 10 30 BDEERN C[C@H]1c2ccccc2O[C@H]1C(=O)N(C)CC#N ZINC000117775378 134601406 /nfs/dbraw/zinc/60/14/06/134601406.db2.gz CTAGSGOVZGIDIJ-JOYOIKCWSA-N 0 0 230.267 1.533 10 30 BDEERN N#CCC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000044420634 134609181 /nfs/dbraw/zinc/60/91/81/134609181.db2.gz GPGQNAVAZXTPQF-NXEZZACHSA-N 0 0 208.261 1.070 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)NC1(C#N)CCCC1 ZINC000163733222 134659176 /nfs/dbraw/zinc/65/91/76/134659176.db2.gz BQLQOBMWBNGJOO-ZJUUUORDSA-N 0 0 222.288 1.364 10 30 BDEERN N#Cc1cccnc1N1CCC[C@H]1CCCO ZINC000052761635 134710361 /nfs/dbraw/zinc/71/03/61/134710361.db2.gz QRRHLFUEUJFVMB-LBPRGKRZSA-N 0 0 231.299 1.695 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1cccc(O)c1 ZINC000061888315 134803180 /nfs/dbraw/zinc/80/31/80/134803180.db2.gz YVYPCISJCPFDAX-DGCLKSJQSA-N 0 0 244.294 1.743 10 30 BDEERN Cc1ccnc(N2CCN(C(C)(C)C#N)CC2)c1 ZINC000109465911 134960114 /nfs/dbraw/zinc/96/01/14/134960114.db2.gz RYYDXLGXYONHRN-UHFFFAOYSA-N 0 0 244.342 1.814 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CCCOC1 ZINC000250638333 135057182 /nfs/dbraw/zinc/05/71/82/135057182.db2.gz GLCPOHUDASUBTJ-DCAQKATOSA-N 0 0 222.288 1.221 10 30 BDEERN CCNC(=O)CCN(CC#N)C1CCCC1 ZINC000078003567 135089907 /nfs/dbraw/zinc/08/99/07/135089907.db2.gz VDYFZYCDQVPKJK-UHFFFAOYSA-N 0 0 223.320 1.281 10 30 BDEERN C[C@@H]1C[N@@H+]2CCCC[C@H]2CN1CCCC#N ZINC000252660729 135094445 /nfs/dbraw/zinc/09/44/45/135094445.db2.gz CSBPTVZYGVHUKS-OLZOCXBDSA-N 0 0 221.348 1.849 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)nn1C ZINC000259942460 135145642 /nfs/dbraw/zinc/14/56/42/135145642.db2.gz RMFCGAOZDNUCGZ-ZJUUUORDSA-N 0 0 232.287 1.151 10 30 BDEERN C=C(C)CN1CCCC[C@H]1c1nc[nH]n1 ZINC000121815607 135226501 /nfs/dbraw/zinc/22/65/01/135226501.db2.gz VYJVERMKUKORLP-JTQLQIEISA-N 0 0 206.293 1.908 10 30 BDEERN CC(C)CS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000080189890 135368476 /nfs/dbraw/zinc/36/84/76/135368476.db2.gz ANVXDNITPGQRNO-NXEZZACHSA-N 0 0 230.333 1.254 10 30 BDEERN C[C@H]1[C@H](O)CCCN1C(=O)C#Cc1ccccc1 ZINC000297112595 135380310 /nfs/dbraw/zinc/38/03/10/135380310.db2.gz ZVHHMAZWGNIOSE-GXTWGEPZSA-N 0 0 243.306 1.410 10 30 BDEERN Cn1ccc(CN[C@@H]2CCC[C@H]2C#N)c1 ZINC000085604277 135486769 /nfs/dbraw/zinc/48/67/69/135486769.db2.gz VVQKZVPDZCYODC-NWDGAFQWSA-N 0 0 203.289 1.807 10 30 BDEERN N#Cc1nccn1C[C@H]1Cc2ccccc2O1 ZINC000094939851 135622003 /nfs/dbraw/zinc/62/20/03/135622003.db2.gz HBBZNKYYVGZUDQ-LLVKDONJSA-N 0 0 225.251 1.758 10 30 BDEERN C[C@H]1COC[C@]1(C#N)NCc1ccccc1 ZINC000575479060 397957039 /nfs/dbraw/zinc/95/70/39/397957039.db2.gz BXIYHADYLSONGS-AAEUAGOBSA-N 0 0 216.284 1.705 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000343063878 397959591 /nfs/dbraw/zinc/95/95/91/397959591.db2.gz HJQPVRUEDNQQAO-ONGXEEELSA-N 0 0 244.298 1.341 10 30 BDEERN CC(=O)N1CCOC[C@@H](c2ccccc2C#N)C1 ZINC000616662676 397916927 /nfs/dbraw/zinc/91/69/27/397916927.db2.gz DDWANPIBSIRAOS-ZDUSSCGKSA-N 0 0 244.294 1.521 10 30 BDEERN CC(C)N1CCC[C@H](N[C@H]2CCC[C@H]2C#N)C1=O ZINC000408197150 398030688 /nfs/dbraw/zinc/03/06/88/398030688.db2.gz HBJWPROYHYDFNG-AVGNSLFASA-N 0 0 249.358 1.668 10 30 BDEERN N#CCc1cc(N)cc(C(F)(F)F)c1N ZINC000575721295 398067433 /nfs/dbraw/zinc/06/74/33/398067433.db2.gz IVOIYSBYROGASW-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@@]2(C)O[C@H]2C1 ZINC000216717223 398093947 /nfs/dbraw/zinc/09/39/47/398093947.db2.gz XKAQTGOFXOCTAO-GZMMTYOYSA-N 0 0 213.277 1.785 10 30 BDEERN C[Si](C)(C)C#C[C@@H](O)Nc1ccccn1 ZINC000584614063 398078132 /nfs/dbraw/zinc/07/81/32/398078132.db2.gz WMHVVFXHWOPVCL-LLVKDONJSA-N 0 0 220.348 1.693 10 30 BDEERN CCN(CC(=O)NC(C)C)c1ccc(C#N)cn1 ZINC000053674379 398102777 /nfs/dbraw/zinc/10/27/77/398102777.db2.gz FACAUQDDTYSXOP-UHFFFAOYSA-N 0 0 246.314 1.304 10 30 BDEERN CC#CCC[N@@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C ZINC000307484519 398109549 /nfs/dbraw/zinc/10/95/49/398109549.db2.gz AVLMLIOLJXLKIB-QWRGUYRKSA-N 0 0 209.289 1.585 10 30 BDEERN CC(C)NC(=O)COc1ccc(CC#N)cc1 ZINC000019503859 167062835 /nfs/dbraw/zinc/06/28/35/167062835.db2.gz KHXRUPBYYDYKIX-UHFFFAOYSA-N 0 0 232.283 1.656 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCCCO1 ZINC000301017707 487567415 /nfs/dbraw/zinc/56/74/15/487567415.db2.gz IMEOEZJAIIMHRT-VHSXEESVSA-N 0 0 213.277 1.127 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@H]1CCCCO1 ZINC000301017710 487568400 /nfs/dbraw/zinc/56/84/00/487568400.db2.gz IMEOEZJAIIMHRT-ZJUUUORDSA-N 0 0 213.277 1.127 10 30 BDEERN C#CCCN(C)[C@@H](C)C(=O)OC(C)(C)C ZINC000270629680 166134357 /nfs/dbraw/zinc/13/43/57/166134357.db2.gz QEARVEHBCYISOR-JTQLQIEISA-N 0 0 211.305 1.672 10 30 BDEERN C[C@@H](C/C(N)=N\O)NC(=O)OC(C)(C)C ZINC000054138842 409953372 /nfs/dbraw/zinc/95/33/72/409953372.db2.gz VBSXYTLJKCZCSW-LURJTMIESA-N 0 0 217.269 1.036 10 30 BDEERN C#CC(=O)C=C=C[C@@H]1COC(CC)(CC)O1 ZINC000039102242 166108925 /nfs/dbraw/zinc/10/89/25/166108925.db2.gz GHDAGHKRZYXNFE-GFCCVEGCSA-N 0 0 220.268 1.514 10 30 BDEERN C=CCS(=O)(=O)N(C)CC1(C)CCC1 ZINC000664029633 410437360 /nfs/dbraw/zinc/43/73/60/410437360.db2.gz KGRZVSOFFBOGIB-UHFFFAOYSA-N 0 0 217.334 1.624 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc(OC)cc1 ZINC000051962946 166190838 /nfs/dbraw/zinc/19/08/38/166190838.db2.gz ZEPKJCBNSXHFGN-LBPRGKRZSA-N 0 0 200.241 1.483 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc(N(C)C)cc1 ZINC000051962763 166191140 /nfs/dbraw/zinc/19/11/40/166191140.db2.gz VNCKUKOHTZHTGB-ZDUSSCGKSA-N 0 0 213.284 1.540 10 30 BDEERN C#CCN[C@H](CCc1ccccc1)C(=O)OC ZINC000061625657 166192513 /nfs/dbraw/zinc/19/25/13/166192513.db2.gz NJOAJEWGMLHKFR-CYBMUJFWSA-N 0 0 231.295 1.384 10 30 BDEERN C#CCN[C@H](c1ccco1)c1nccn1C ZINC000037184856 166192791 /nfs/dbraw/zinc/19/27/91/166192791.db2.gz PIXZQWLRMFJWNJ-LLVKDONJSA-N 0 0 215.256 1.325 10 30 BDEERN C#CCNc1cc2c(cc1[N+](=O)[O-])NC(=O)CC2 ZINC000050522598 166193954 /nfs/dbraw/zinc/19/39/54/166193954.db2.gz IZPBYVLOZCYVFJ-UHFFFAOYSA-N 0 0 245.238 1.525 10 30 BDEERN C#Cc1cccc(NC[C@H](C)C(N)=O)c1 ZINC000037227067 166224061 /nfs/dbraw/zinc/22/40/61/166224061.db2.gz PVIVTISVYYEQCU-VIFPVBQESA-N 0 0 202.257 1.201 10 30 BDEERN C=CCN(CC=C)C(=O)COc1ccc(N)cc1 ZINC000038055443 166328505 /nfs/dbraw/zinc/32/85/05/166328505.db2.gz QOIOAEKVFYQZNL-UHFFFAOYSA-N 0 0 246.310 1.848 10 30 BDEERN C=CCN1c2ccc(Cl)cc2[C@@H](N)C1=O ZINC000039941555 166350174 /nfs/dbraw/zinc/35/01/74/166350174.db2.gz XBKLCZXCIFQKLA-SNVBAGLBSA-N 0 0 222.675 1.872 10 30 BDEERN C=CCN1CCC([N@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042597 166353240 /nfs/dbraw/zinc/35/32/40/166353240.db2.gz IVRFWAPZLAJKTD-LBPRGKRZSA-N 0 0 238.331 1.186 10 30 BDEERN C=CCNC(=O)[C@H](C)Oc1ccccc1C(C)=O ZINC000020385209 166388497 /nfs/dbraw/zinc/38/84/97/166388497.db2.gz JZJXJTBYCYOJKR-NSHDSACASA-N 0 0 247.294 1.959 10 30 BDEERN C=CCNCC(=O)c1cc(OC)ccc1OC ZINC000041613951 166399288 /nfs/dbraw/zinc/39/92/88/166399288.db2.gz JEQQJTANBDSTDC-UHFFFAOYSA-N 0 0 235.283 1.662 10 30 BDEERN C=CCN[C@@](C)(C(=O)OC)c1cccc(O)c1 ZINC000051961270 166406434 /nfs/dbraw/zinc/40/64/34/166406434.db2.gz DRRHQVROHSCJJX-CYBMUJFWSA-N 0 0 235.283 1.556 10 30 BDEERN CC(C)(C#N)N1CCC2(CC1)OCCO2 ZINC000020178861 166501356 /nfs/dbraw/zinc/50/13/56/166501356.db2.gz ZPIPGHOWSDUXJR-UHFFFAOYSA-N 0 0 210.277 1.127 10 30 BDEERN CC(C)(C)OC(=O)c1cncc(C#N)c1 ZINC000021984984 166675084 /nfs/dbraw/zinc/67/50/84/166675084.db2.gz ALWNPYWALLAQOX-UHFFFAOYSA-N 0 0 204.229 1.909 10 30 BDEERN CC(C)CNC(=O)c1ccc(C#CCO)cc1F ZINC000037568574 166996387 /nfs/dbraw/zinc/99/63/87/166996387.db2.gz SNIIAOKEGHGJRZ-UHFFFAOYSA-N 0 0 249.285 1.555 10 30 BDEERN CC(C)NC(=O)Nc1cccc(C#CCCO)c1 ZINC000037551830 167080177 /nfs/dbraw/zinc/08/01/77/167080177.db2.gz JYPAHGRIKJNETI-UHFFFAOYSA-N 0 0 246.310 1.950 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N1CCOC(C)(C)C1 ZINC000044823446 167340845 /nfs/dbraw/zinc/34/08/45/167340845.db2.gz UYHUXVMBCFVYHY-SNVBAGLBSA-N 0 0 224.304 1.420 10 30 BDEERN CC(C)[C@@H](C)NC(=O)CN1CCC(=NO)CC1 ZINC000049308611 167373976 /nfs/dbraw/zinc/37/39/76/167373976.db2.gz SLCGRWHJRFTMSB-SNVBAGLBSA-N 0 0 241.335 1.073 10 30 BDEERN CC(C)c1ccc(OC/C(N)=N/O)cc1 ZINC000019518859 167607274 /nfs/dbraw/zinc/60/72/74/167607274.db2.gz TXSPGIFIEDOFAZ-UHFFFAOYSA-N 0 0 208.261 1.935 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CC[NH2+]C[C@H]1C#N ZINC000259589013 411143435 /nfs/dbraw/zinc/14/34/35/411143435.db2.gz DYTDNFOYOXANOW-BDAKNGLRSA-N 0 0 225.292 1.013 10 30 BDEERN CCNC(=O)CN(CC)[C@H]1CCCC[C@@H]1C#N ZINC000042369134 170057556 /nfs/dbraw/zinc/05/75/56/170057556.db2.gz NGIAJKJMNYUSPI-NEPJUHHUSA-N 0 0 237.347 1.527 10 30 BDEERN CCNC(=O)CN(CC)[C@@H]1CCCC[C@@H]1C#N ZINC000042369131 170057576 /nfs/dbraw/zinc/05/75/76/170057576.db2.gz NGIAJKJMNYUSPI-VXGBXAGGSA-N 0 0 237.347 1.527 10 30 BDEERN CCNC(=O)CN[C@H]1CCCCC[C@@H]1C#N ZINC000054825302 170065691 /nfs/dbraw/zinc/06/56/91/170065691.db2.gz UWEJJSBYHXNIIH-MNOVXSKESA-N 0 0 223.320 1.185 10 30 BDEERN CCNC(=O)CN[C@@H]1CCCCC[C@H]1C#N ZINC000054825303 170066086 /nfs/dbraw/zinc/06/60/86/170066086.db2.gz UWEJJSBYHXNIIH-WDEREUQCSA-N 0 0 223.320 1.185 10 30 BDEERN CCNC(=O)CN[C@H]1CCCCC[C@H]1C#N ZINC000054825304 170066184 /nfs/dbraw/zinc/06/61/84/170066184.db2.gz UWEJJSBYHXNIIH-QWRGUYRKSA-N 0 0 223.320 1.185 10 30 BDEERN CCNC(=O)COc1ccc(CC#N)cc1 ZINC000019486211 170067234 /nfs/dbraw/zinc/06/72/34/170067234.db2.gz KAZRFHGFACDLIP-UHFFFAOYSA-N 0 0 218.256 1.268 10 30 BDEERN CCNC(=O)N[C@@H](C)c1ccc(C#CCO)cc1 ZINC000049589890 170082236 /nfs/dbraw/zinc/08/22/36/170082236.db2.gz DMXZDKVMVYTGHU-NSHDSACASA-N 0 0 246.310 1.411 10 30 BDEERN CCNC(=S)N/N=C/c1c(F)cccc1F ZINC000003288142 170105692 /nfs/dbraw/zinc/10/56/92/170105692.db2.gz AWQBYZPHKZQAIY-MKMNVTDBSA-N 0 0 243.282 1.783 10 30 BDEERN CCN[C@@H](C#N)CCn1ncc2ccccc21 ZINC000062440780 170138278 /nfs/dbraw/zinc/13/82/78/170138278.db2.gz TUMKFYUWKOFJMP-GFCCVEGCSA-N 0 0 228.299 1.928 10 30 BDEERN CCN[C@H](C#N)c1ccc(OC)c(O)c1 ZINC000020379615 170156326 /nfs/dbraw/zinc/15/63/26/170156326.db2.gz YATBXRGHUHKIPX-SECBINFHSA-N 0 0 206.245 1.575 10 30 BDEERN CCOC(=O)CN(c1ccc(C#N)cn1)C1CC1 ZINC000042718346 170218140 /nfs/dbraw/zinc/21/81/40/170218140.db2.gz VPBSPOJFIXDOSP-UHFFFAOYSA-N 0 0 245.282 1.485 10 30 BDEERN CCOC(=O)CN[C@@H](C#N)Cc1ccccc1 ZINC000095642741 170226116 /nfs/dbraw/zinc/22/61/16/170226116.db2.gz PORIWNWVCVYHMK-GFCCVEGCSA-N 0 0 232.283 1.274 10 30 BDEERN CCOC(=O)CN[C@@H](C#N)c1ccccc1C ZINC000019987422 170226635 /nfs/dbraw/zinc/22/66/35/170226635.db2.gz NZIFFXGWUOHCPJ-LBPRGKRZSA-N 0 0 232.283 1.712 10 30 BDEERN CCOC(=O)CN[C@@H](C#N)c1cccc(C)c1 ZINC000019987837 170226677 /nfs/dbraw/zinc/22/66/77/170226677.db2.gz MWUCRWKABAYYEI-LBPRGKRZSA-N 0 0 232.283 1.712 10 30 BDEERN CCOC(=O)NCc1ccc(C#CCCO)cc1 ZINC000049589806 170242329 /nfs/dbraw/zinc/24/23/29/170242329.db2.gz ZICAJIITWBPGEF-UHFFFAOYSA-N 0 0 247.294 1.667 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1cccc(O)c1 ZINC000074468192 170244734 /nfs/dbraw/zinc/24/47/34/170244734.db2.gz IFLXMKUSLMAWMZ-SNVBAGLBSA-N 0 0 219.240 1.638 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1ccc([N+](=O)[O-])cc1 ZINC000074467730 170263260 /nfs/dbraw/zinc/26/32/60/170263260.db2.gz PMIHMBXZTOSETH-JTQLQIEISA-N 0 0 248.238 1.840 10 30 BDEERN CCOC(=O)[C@H](C)Nc1ccc(C#N)cc1 ZINC000049374440 170269321 /nfs/dbraw/zinc/26/93/21/170269321.db2.gz VNOMHUHDLNWCCV-VIFPVBQESA-N 0 0 218.256 1.922 10 30 BDEERN CCOC(=O)[C@H]1O[C@@]12CCO[C@@](C)(CC)C2 ZINC000013424924 170283196 /nfs/dbraw/zinc/28/31/96/170283196.db2.gz AIUHSRWMLZCVNZ-ADEWGFFLSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)c1sccc1NC(=O)CC#N ZINC000082303527 170310604 /nfs/dbraw/zinc/31/06/04/170310604.db2.gz WOPFBHDONCVXCW-UHFFFAOYSA-N 0 0 238.268 1.777 10 30 BDEERN CCOC1=CC(=O)C(=O)c2cnccc21 ZINC000039099215 170320211 /nfs/dbraw/zinc/32/02/11/170320211.db2.gz OLFMIYKIUFUDCQ-UHFFFAOYSA-N 0 0 203.197 1.224 10 30 BDEERN CCOCC(=O)Nc1cccc(C#CCO)c1 ZINC000037548672 170349482 /nfs/dbraw/zinc/34/94/82/170349482.db2.gz CAAJNQSPOMFILH-UHFFFAOYSA-N 0 0 233.267 1.005 10 30 BDEERN CCOc1ccc(S(=O)(=O)CCC=O)cc1 ZINC000019788566 170556953 /nfs/dbraw/zinc/55/69/53/170556953.db2.gz OONHMWAQKXHSEJ-UHFFFAOYSA-N 0 0 242.296 1.448 10 30 BDEERN CC[C@@H](C)N(C)C(=O)c1cncc(C#CCO)c1 ZINC000049628639 170721791 /nfs/dbraw/zinc/72/17/91/170721791.db2.gz HTMOJMHVSJUIJC-LLVKDONJSA-N 0 0 246.310 1.296 10 30 BDEERN CC[C@@H]1CCCC[C@H]1OC/C(N)=N/O ZINC000019517639 170971606 /nfs/dbraw/zinc/97/16/06/170971606.db2.gz APADHUGHZDWFBY-RKDXNWHRSA-N 0 0 200.282 1.718 10 30 BDEERN CC[C@H](C)N(CC)c1ccc(/C(N)=N/O)cn1 ZINC000037113192 171312541 /nfs/dbraw/zinc/31/25/41/171312541.db2.gz BKXCXVIXBOODAC-VIFPVBQESA-N 0 0 236.319 1.801 10 30 BDEERN CC[C@H](C)NC(=O)CNc1ccccc1C#N ZINC000020051266 171326012 /nfs/dbraw/zinc/32/60/12/171326012.db2.gz MPAHKOHUFQWUGM-JTQLQIEISA-N 0 0 231.299 1.885 10 30 BDEERN CC[C@H](C)OS(=O)(=O)O[C@@H](C)CC ZINC000114580434 171355723 /nfs/dbraw/zinc/35/57/23/171355723.db2.gz KYAMUOMYFJTMPP-YUMQZZPRSA-N 0 0 210.295 1.861 10 30 BDEERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CCC#N)CC(C)C ZINC000037822626 171369793 /nfs/dbraw/zinc/36/97/93/171369793.db2.gz RFFQNNGFJNKFAD-NWDGAFQWSA-N 0 0 239.363 1.758 10 30 BDEERN CCc1ccc([C@H](C#N)NCC(=O)OC)cc1 ZINC000019989521 171837906 /nfs/dbraw/zinc/83/79/06/171837906.db2.gz UZWSSRICQWQLML-LBPRGKRZSA-N 0 0 232.283 1.576 10 30 BDEERN CCc1cccc(OC[C@@H](C#N)NC)c1 ZINC000019666191 171865788 /nfs/dbraw/zinc/86/57/88/171865788.db2.gz ZHJSXSMAHUEGRA-LLVKDONJSA-N 0 0 204.273 1.739 10 30 BDEERN CN(C)C(=O)CN[C@H]1CCCCC[C@@H]1C#N ZINC000054824910 172371783 /nfs/dbraw/zinc/37/17/83/172371783.db2.gz VTMJWBRSBBSWIC-MNOVXSKESA-N 0 0 223.320 1.137 10 30 BDEERN CN(C)C(=O)COc1ccc(CC#N)cc1 ZINC000019478275 172373476 /nfs/dbraw/zinc/37/34/76/172373476.db2.gz WUUWPIIPWWZMBU-UHFFFAOYSA-N 0 0 218.256 1.220 10 30 BDEERN CN(C)C(=O)[C@H](C#N)Cc1ccccc1 ZINC000044812247 172385006 /nfs/dbraw/zinc/38/50/06/172385006.db2.gz BUKXJLLORBNAFE-NSHDSACASA-N 0 0 202.257 1.457 10 30 BDEERN CN(CC/C(N)=N/O)c1ccc(Cl)cn1 ZINC000019834243 172638844 /nfs/dbraw/zinc/63/88/44/172638844.db2.gz ZJEAXNGKVZWXMJ-UHFFFAOYSA-N 0 0 228.683 1.308 10 30 BDEERN CN(c1ncccc1/C(N)=N/O)C1CCCCC1 ZINC000019802672 172953996 /nfs/dbraw/zinc/95/39/96/172953996.db2.gz UQDWVTXOBXOPHN-UHFFFAOYSA-N 0 0 248.330 1.945 10 30 BDEERN CNC(=O)CCNc1ccc(F)c(C#N)c1 ZINC000051759375 173261937 /nfs/dbraw/zinc/26/19/37/173261937.db2.gz OXCURBRTVHYRGL-UHFFFAOYSA-N 0 0 221.235 1.245 10 30 BDEERN CNC(=O)COc1ccccc1/C(C)=N/O ZINC000019802277 173279734 /nfs/dbraw/zinc/27/97/34/173279734.db2.gz UVCVKXWDUDZMNV-MDWZMJQESA-N 0 0 222.244 1.010 10 30 BDEERN CNC(=O)[C@@H](C)Oc1cccc(C#N)c1 ZINC000020306945 173296113 /nfs/dbraw/zinc/29/61/13/173296113.db2.gz WFRMVCVQQJAGKO-MRVPVSSYSA-N 0 0 204.229 1.072 10 30 BDEERN CNC(=O)[C@H]1CCCN1[C@@H]1CCCC[C@@H]1C#N ZINC000042393776 173307972 /nfs/dbraw/zinc/30/79/72/173307972.db2.gz ZXHOELXRENRVMG-IJLUTSLNSA-N 0 0 235.331 1.279 10 30 BDEERN CNC1=C(C)C(=O)c2ccccc2C1=O ZINC000000272999 173321755 /nfs/dbraw/zinc/32/17/55/173321755.db2.gz WGCISMWFRZYHJR-UHFFFAOYSA-N 0 0 201.225 1.559 10 30 BDEERN CN[C@H](C#N)CCOc1cccc(OC)c1 ZINC000019666939 173441761 /nfs/dbraw/zinc/44/17/61/173441761.db2.gz UPKHLIRMZIXEJQ-JTQLQIEISA-N 0 0 220.272 1.576 10 30 BDEERN COC(=O)CCCNc1nc(C)ccc1C#N ZINC000296237297 173544324 /nfs/dbraw/zinc/54/43/24/173544324.db2.gz FCKMZWCKTVZUID-UHFFFAOYSA-N 0 0 233.271 1.627 10 30 BDEERN COC1=C(NC(C)C)C(=O)c2ccccc2C1=O ZINC000000569914 174012425 /nfs/dbraw/zinc/01/24/25/174012425.db2.gz LWZJLHYAZFNFKP-UHFFFAOYSA-N 0 0 245.278 1.922 10 30 BDEERN COC1=CC(=O)C=C(Cc2ccccc2)C1=O ZINC000043307941 174013159 /nfs/dbraw/zinc/01/31/59/174013159.db2.gz MAIUISBOEJPUCU-UHFFFAOYSA-N 0 0 228.247 1.838 10 30 BDEERN COCCCN[C@@H](C#N)c1ccncc1 ZINC000019986322 174249504 /nfs/dbraw/zinc/24/95/04/174249504.db2.gz KWWNEQRWYMERMV-NSHDSACASA-N 0 0 205.261 1.272 10 30 BDEERN COCCCOCc1ccccc1/C(N)=N/O ZINC000037747415 174255220 /nfs/dbraw/zinc/25/52/20/174255220.db2.gz MESSRLGUJMSUDQ-UHFFFAOYSA-N 0 0 238.287 1.334 10 30 BDEERN COCCCOCc1cccc(/C(N)=N/O)c1 ZINC000037747413 174255342 /nfs/dbraw/zinc/25/53/42/174255342.db2.gz DFMJOYKSAXNGBB-UHFFFAOYSA-N 0 0 238.287 1.334 10 30 BDEERN COCCN(c1ncc(N)cc1C#N)C1CC1 ZINC000042517458 174301840 /nfs/dbraw/zinc/30/18/40/174301840.db2.gz IGXYFRQWKLMAOH-UHFFFAOYSA-N 0 0 232.287 1.151 10 30 BDEERN COC[C@@H](C)C(=O)Oc1ccc(C#N)c(OC)c1 ZINC000195177654 174438507 /nfs/dbraw/zinc/43/85/07/174438507.db2.gz CYCZRKKNQYPKMT-SECBINFHSA-N 0 0 249.266 1.755 10 30 BDEERN COC[C@H](C)Nc1ccc(N)cc1C#N ZINC000041020316 174552877 /nfs/dbraw/zinc/55/28/77/174552877.db2.gz UVRAVWWGMAIQEL-QMMMGPOBSA-N 0 0 205.261 1.587 10 30 BDEERN COc1cc([C@@H](C#N)NC(C)C)ccc1O ZINC000036924740 175013082 /nfs/dbraw/zinc/01/30/82/175013082.db2.gz MBQUUFDTSPXVEL-SNVBAGLBSA-N 0 0 220.272 1.963 10 30 BDEERN COc1cc2c(cc1OC)[C@@H](C#N)NCC2 ZINC000024863792 175024412 /nfs/dbraw/zinc/02/44/12/175024412.db2.gz YJVTUVHYYYXVDA-SNVBAGLBSA-N 0 0 218.256 1.414 10 30 BDEERN COc1cc2c(cc1OC)CN([C@H](C)C#N)CC2 ZINC000047916564 175024955 /nfs/dbraw/zinc/02/49/55/175024955.db2.gz DLOQEQODNMZCBQ-SNVBAGLBSA-N 0 0 246.310 1.974 10 30 BDEERN COc1ccc([C@H]2OCC[C@H]2C=O)cc1 ZINC000033369646 175198628 /nfs/dbraw/zinc/19/86/28/175198628.db2.gz XIFDXQBILWEWGT-CMPLNLGQSA-N 0 0 206.241 1.972 10 30 BDEERN COc1cccc2c(=O)cc(C)n(CC#N)c12 ZINC000040174223 175298312 /nfs/dbraw/zinc/29/83/12/175298312.db2.gz OVSAVSFQTTUHAO-UHFFFAOYSA-N 0 0 228.251 1.842 10 30 BDEERN COc1ccccc1-c1nc(C#N)c(N)o1 ZINC000038235129 175310558 /nfs/dbraw/zinc/31/05/58/175310558.db2.gz HOEJDIFUHGTKAI-UHFFFAOYSA-N 0 0 215.212 1.804 10 30 BDEERN COc1ccccc1Cc1noc(CC#N)n1 ZINC000073641212 175334511 /nfs/dbraw/zinc/33/45/11/175334511.db2.gz UBCPEVHNEQRCLM-UHFFFAOYSA-N 0 0 229.239 1.735 10 30 BDEERN CSC(=N)NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000018044043 175441076 /nfs/dbraw/zinc/44/10/76/175441076.db2.gz PSZJYHCMUWEZJY-IZZDOVSWSA-N 0 0 238.272 1.816 10 30 BDEERN CSc1cc(C)nc2c(C#N)ncn21 ZINC000038885901 175572518 /nfs/dbraw/zinc/57/25/18/175572518.db2.gz FVPCTFIRIGLSIL-UHFFFAOYSA-N 0 0 204.258 1.631 10 30 BDEERN C[C@@H](SC[C@H](O)CO)c1ccc(C#N)cc1 ZINC000177416619 176009024 /nfs/dbraw/zinc/00/90/24/176009024.db2.gz GYFFYJHEMNOQSF-BXKDBHETSA-N 0 0 237.324 1.706 10 30 BDEERN C[C@@H]1CC(=O)N(Cc2cccc(C#CCO)c2)C1 ZINC000062817503 176048698 /nfs/dbraw/zinc/04/86/98/176048698.db2.gz IPHWPMFDONLZDC-GFCCVEGCSA-N 0 0 243.306 1.399 10 30 BDEERN C[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O ZINC000038051897 176049533 /nfs/dbraw/zinc/04/95/33/176049533.db2.gz CGLRMFVLBQKROH-MRVPVSSYSA-N 0 0 214.224 1.458 10 30 BDEERN C[C@@H]1CCCN1C(=O)C1(/C(N)=N/O)CCCC1 ZINC000044785569 176103919 /nfs/dbraw/zinc/10/39/19/176103919.db2.gz REOBNMNIXLZQKY-SECBINFHSA-N 0 0 239.319 1.304 10 30 BDEERN C[C@@H]1CN(S(=O)(=O)CCC#N)CC(C)(C)C1 ZINC000336256686 176313729 /nfs/dbraw/zinc/31/37/29/176313729.db2.gz QAFFLKYVGOBDRZ-JTQLQIEISA-N 0 0 244.360 1.598 10 30 BDEERN C[C@@](C#N)(NN)c1ccc(Cl)s1 ZINC000057491058 176508032 /nfs/dbraw/zinc/50/80/32/176508032.db2.gz QMIHSUMKGAYGKF-ZETCQYMHSA-N 0 0 201.682 1.604 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)Nc1cccc(N)c1 ZINC000042461351 176552077 /nfs/dbraw/zinc/55/20/77/176552077.db2.gz AMGMLENEBSDSEA-SECBINFHSA-N 0 0 232.287 1.892 10 30 BDEERN C[C@H](O)CCC(=O)Nc1ccccc1C#N ZINC000049816607 176950407 /nfs/dbraw/zinc/95/04/07/176950407.db2.gz PGAAWJCIKZUEJS-VIFPVBQESA-N 0 0 218.256 1.658 10 30 BDEERN C[C@H](O)[C@H](C)Oc1ccc(C#N)c(F)c1 ZINC000087542800 177012276 /nfs/dbraw/zinc/01/22/76/177012276.db2.gz LUCMWBULVZXYGF-YUMQZZPRSA-N 0 0 209.220 1.845 10 30 BDEERN C[C@H](Oc1ccc(CC#N)cc1)C(N)=O ZINC000020297386 177022541 /nfs/dbraw/zinc/02/25/41/177022541.db2.gz MYSRJGUYCQAGAF-QMMMGPOBSA-N 0 0 204.229 1.005 10 30 BDEERN C[C@H](S)C[C@@H]1O[C@@H](O)C[C@@H](C)S1 ZINC000226435882 177025177 /nfs/dbraw/zinc/02/51/77/177025177.db2.gz GRMCJGCOSHMUFM-LXGUWJNJSA-N 0 0 208.348 1.881 10 30 BDEERN C[C@H](c1ccc(C#CCO)cc1)N1CCCC1=O ZINC000049590991 177031605 /nfs/dbraw/zinc/03/16/05/177031605.db2.gz YNFXQXVRWDHDIE-GFCCVEGCSA-N 0 0 243.306 1.714 10 30 BDEERN C[C@H]1CCN(c2nccc(C#N)n2)[C@H]1C ZINC000297467322 177172898 /nfs/dbraw/zinc/17/28/98/177172898.db2.gz KOYIUWKZTVBYAK-IUCAKERBSA-N 0 0 202.261 1.583 10 30 BDEERN C[C@H]1CN(Cc2ccc(C#CCO)cc2)CCO1 ZINC000049616216 177261483 /nfs/dbraw/zinc/26/14/83/177261483.db2.gz HOYVPBHSQNIMTR-ZDUSSCGKSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@H]1CO[C@@H](c2ccc(C#N)cc2)C[NH2+]1 ZINC000036673401 177299730 /nfs/dbraw/zinc/29/97/30/177299730.db2.gz MVERVMLJBAMJOF-JOYOIKCWSA-N 0 0 202.257 1.608 10 30 BDEERN C[C@H]1C[C@@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000167516179 177350797 /nfs/dbraw/zinc/35/07/97/177350797.db2.gz WGPYJIJWJSHGAD-XPUUQOCRSA-N 0 0 218.216 1.682 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)C(=O)Nc1cccc(C#N)c1 ZINC000076099468 177382799 /nfs/dbraw/zinc/38/27/99/177382799.db2.gz MRFXIBSAIUFNIO-GZMMTYOYSA-N 0 0 243.266 1.021 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000104147419 177383165 /nfs/dbraw/zinc/38/31/65/177383165.db2.gz HYVOUHSHBDXFPE-JOYOIKCWSA-N 0 0 214.268 1.625 10 30 BDEERN C[C@H]1Cc2cc([C@@H]3CO3)ccc2C(=O)O1 ZINC000145746303 177388611 /nfs/dbraw/zinc/38/86/11/177388611.db2.gz GDYZAIROCXYGSI-CPCISQLKSA-N 0 0 204.225 1.859 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000214643459 177403261 /nfs/dbraw/zinc/40/32/61/177403261.db2.gz YUIKCKGXOZZJFD-APPZFPTMSA-N 0 0 248.242 1.451 10 30 BDEERN N#C[C@@]1(C2CC2)CCN(c2ccnc(N)c2)C1=O ZINC000575440751 487682255 /nfs/dbraw/zinc/68/22/55/487682255.db2.gz ADNXFIKKXJJPGG-CYBMUJFWSA-N 0 0 242.282 1.151 10 30 BDEERN Cc1ncc(CN[C@H]2CCCC[C@H]2C#N)n1C ZINC000597194899 487916847 /nfs/dbraw/zinc/91/68/47/487916847.db2.gz ARHKDXZAIDUMLH-AAEUAGOBSA-N 0 0 232.331 1.901 10 30 BDEERN Cc1ncc(CN[C@@H]2CCCC[C@H]2C#N)n1C ZINC000597194901 487917048 /nfs/dbraw/zinc/91/70/48/487917048.db2.gz ARHKDXZAIDUMLH-WCQYABFASA-N 0 0 232.331 1.901 10 30 BDEERN N#Cc1ccccc1[C@H]1CNC(=O)C12CCC2 ZINC000536951689 323957443 /nfs/dbraw/zinc/95/74/43/323957443.db2.gz UVVVBQSKKFQBMK-GFCCVEGCSA-N 0 0 226.279 1.942 10 30 BDEERN CC[C@](C)(C#N)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000217705154 324051834 /nfs/dbraw/zinc/05/18/34/324051834.db2.gz JKCIPGLZZVRXBR-FXPVBKGRSA-N 0 0 210.277 1.362 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)NC2(C#N)CCCC2)O1 ZINC000130466700 325054638 /nfs/dbraw/zinc/05/46/38/325054638.db2.gz PIKIZOGFIIMVOZ-ZJUUUORDSA-N 0 0 222.288 1.506 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C ZINC000252683563 325690082 /nfs/dbraw/zinc/69/00/82/325690082.db2.gz OMIJBKIMMVRRHE-DGORSVRFSA-N 0 0 238.331 1.710 10 30 BDEERN N#Cc1nccc(N2C[C@@H]3CCC[C@H]32)n1 ZINC000565220403 325879284 /nfs/dbraw/zinc/87/92/84/325879284.db2.gz FFDQFYVNSWTFRI-DTWKUNHWSA-N 0 0 200.245 1.337 10 30 BDEERN CC(C)(C)OC(=O)Nn1cc(CO)cc1C#N ZINC000220092662 490614348 /nfs/dbraw/zinc/61/43/48/490614348.db2.gz ZDGFIVGNXVZNTR-UHFFFAOYSA-N 0 0 237.259 1.331 10 30 BDEERN C=C[C@H](C)NC(=S)NCc1ccc(O)cc1 ZINC000757132609 582507556 /nfs/dbraw/zinc/50/75/56/582507556.db2.gz CWHLHGCVUAFIEI-VIFPVBQESA-N 0 0 236.340 1.931 10 30 BDEERN C=C[C@@H](C)NC(=S)NCc1ccc(O)cc1 ZINC000757132607 582507771 /nfs/dbraw/zinc/50/77/71/582507771.db2.gz CWHLHGCVUAFIEI-SECBINFHSA-N 0 0 236.340 1.931 10 30 BDEERN COC(=O)c1cnc([C@@H](C)S)s1 ZINC000757164256 582545789 /nfs/dbraw/zinc/54/57/89/582545789.db2.gz YOIMWMFSMWGPAN-SCSAIBSYSA-N 0 0 203.288 1.921 10 30 BDEERN COC(=O)c1cccc2c1[C@@H](C)CN2CC#N ZINC000498050874 534286121 /nfs/dbraw/zinc/28/61/21/534286121.db2.gz XXENTGYENSMGQB-VIFPVBQESA-N 0 0 230.267 1.920 10 30 BDEERN CC(=O)NCC1CCN([C@@H](C)CC#N)CC1 ZINC000217882038 534358683 /nfs/dbraw/zinc/35/86/83/534358683.db2.gz PSDRTZIUIWDUOW-JTQLQIEISA-N 0 0 223.320 1.137 10 30 BDEERN CCCC[C@H](CC)C(=O)ON1C(=O)CCC1=O ZINC000103641464 521163896 /nfs/dbraw/zinc/16/38/96/521163896.db2.gz GGWNZGDEVCURMJ-VIFPVBQESA-N 0 0 241.287 1.810 10 30 BDEERN CS(=O)(=O)/N=C(\Cl)C(F)(F)F ZINC000334163907 525096035 /nfs/dbraw/zinc/09/60/35/525096035.db2.gz XIZXZEANLRYXII-WAPJZHGLSA-N 0 0 209.576 1.146 10 30 BDEERN CS(=O)(=O)OC[C@H]1CCCC(F)(F)C1 ZINC000252513923 525231978 /nfs/dbraw/zinc/23/19/78/525231978.db2.gz AWOIVAXWWROAJA-ZETCQYMHSA-N 0 0 228.260 1.788 10 30 BDEERN Cc1nn(C)c(CC#N)c1Br ZINC000084270930 527663174 /nfs/dbraw/zinc/66/31/74/527663174.db2.gz GRNJWBVCGMDMDE-UHFFFAOYSA-N 0 0 214.066 1.557 10 30 BDEERN COC1(C(=O)N[C@H]2CCC[C@H]2C#N)CCCC1 ZINC000336094415 536540757 /nfs/dbraw/zinc/54/07/57/536540757.db2.gz ZIWHNEHKSWABRI-QWRGUYRKSA-N 0 0 236.315 1.754 10 30 BDEERN CC(C)(C#N)CCSC[C@@H](O)CO ZINC000086659569 534991344 /nfs/dbraw/zinc/99/13/44/534991344.db2.gz ZLDSFYLMRIWNBT-QMMMGPOBSA-N 0 0 203.307 1.013 10 30 BDEERN COC1CCN(c2ccc(C#N)cc2N)CC1 ZINC000035674729 536755285 /nfs/dbraw/zinc/75/52/85/536755285.db2.gz VOPDFGOGGOLXSB-UHFFFAOYSA-N 0 0 231.299 1.756 10 30 BDEERN C=CC[C@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257541 538066340 /nfs/dbraw/zinc/06/63/40/538066340.db2.gz PZCYUVCMRNUFCV-QMMMGPOBSA-N 0 0 232.291 1.398 10 30 BDEERN C[C@@H]1COc2ccccc2[C@]12O[C@H]2C#N ZINC000307016209 566277559 /nfs/dbraw/zinc/27/75/59/566277559.db2.gz RCRTUDNLPGOYFB-JFUSQASVSA-N 0 0 201.225 1.833 10 30 BDEERN C=CCCn1c2ccc(N)cc2oc1=O ZINC000711307898 582457200 /nfs/dbraw/zinc/45/72/00/582457200.db2.gz RKQDUOLGHWGKAQ-UHFFFAOYSA-N 0 0 204.229 1.753 10 30 BDEERN C=C[C@H](C)N1C(=S)N=NC1COCC ZINC000757134291 582511215 /nfs/dbraw/zinc/51/12/15/582511215.db2.gz WQZPMFMIBFFKRE-ZETCQYMHSA-N 0 0 213.306 1.850 10 30 BDEERN COc1cc(CS)cc(OC)c1O ZINC000757159597 582541003 /nfs/dbraw/zinc/54/10/03/582541003.db2.gz FRWRMGSNRVUFTB-UHFFFAOYSA-N 0 0 200.259 1.839 10 30 BDEERN C[C@H](S)c1ccc(S(N)(=O)=O)cc1 ZINC000757160250 582543552 /nfs/dbraw/zinc/54/35/52/582543552.db2.gz NAKHLLBHRIEVPU-LURJTMIESA-N 0 0 217.315 1.325 10 30 BDEERN C#CCN(c1cc[nH+]cc1C(=O)[O-])C1CC1 ZINC000757176839 582552432 /nfs/dbraw/zinc/55/24/32/582552432.db2.gz GECRRYAQRJITPB-UHFFFAOYSA-N 0 0 216.240 1.382 10 30 BDEERN C=CCCCC(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898872527 584162927 /nfs/dbraw/zinc/16/29/27/584162927.db2.gz UYMCWZAWNYRTCH-QMMMGPOBSA-N 0 0 223.276 1.649 10 30 BDEERN CCOC(=O)/C(=N\[O-])c1[nH+]ccn1C(C)C ZINC000757067506 586423807 /nfs/dbraw/zinc/42/38/07/586423807.db2.gz ZVDACADEFKENFQ-WQLSENKSSA-N 0 0 225.248 1.205 10 30 BDEERN C#CCCCCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000119593070 589310988 /nfs/dbraw/zinc/31/09/88/589310988.db2.gz DUJRRALKCDODJR-VXGBXAGGSA-N 0 0 223.316 1.864 10 30 BDEERN CC#CCNc1nc(C(=O)OCC)co1 ZINC000122811301 589634156 /nfs/dbraw/zinc/63/41/56/589634156.db2.gz DJFJLSPMJQAMMX-UHFFFAOYSA-N 0 0 208.217 1.287 10 30 BDEERN CCCCCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000123831657 589825093 /nfs/dbraw/zinc/82/50/93/589825093.db2.gz DEEPNGXPONYHLF-NSHDSACASA-N 0 0 240.347 1.599 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccc(Cl)nc1 ZINC000125769034 590188768 /nfs/dbraw/zinc/18/87/68/590188768.db2.gz BHDPGLCATYAVKB-ZCFIWIBFSA-N 0 0 209.636 1.377 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)Nc1ncccn1 ZINC000826697621 592704302 /nfs/dbraw/zinc/70/43/02/592704302.db2.gz YVBYLWMOCSFEBB-NXEZZACHSA-N 0 0 245.286 1.680 10 30 BDEERN C#CC[C@H](C)Nc1cnc(C(=O)OC)cn1 ZINC000234561541 631636726 /nfs/dbraw/zinc/63/67/26/631636726.db2.gz GIWOJLDAMSEDSL-QMMMGPOBSA-N 0 0 219.244 1.087 10 30 BDEERN N#C[C@H](OC(=O)[C@@H]1C[C@H]1C1CC1)C1CC1 ZINC000176170333 631639682 /nfs/dbraw/zinc/63/96/82/631639682.db2.gz PGXAYDPXUQJXPG-AXFHLTTASA-N 0 0 205.257 1.878 10 30 BDEERN C#CC[C@@H](C)Nc1cc(C(=O)OC)ccn1 ZINC000234594182 631643294 /nfs/dbraw/zinc/64/32/94/631643294.db2.gz SAYDHXLLMFGQEQ-SECBINFHSA-N 0 0 218.256 1.692 10 30 BDEERN Cc1nc(N[C@H](C)[C@H](C)O)ccc1C#N ZINC000309033647 631807679 /nfs/dbraw/zinc/80/76/79/631807679.db2.gz GRNZUKUPHMRQFH-APPZFPTMSA-N 0 0 205.261 1.443 10 30 BDEERN C#CCSCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000155981697 632117859 /nfs/dbraw/zinc/11/78/59/632117859.db2.gz ZCFUQFABDCFUDM-UWVGGRQHSA-N 0 0 227.329 1.037 10 30 BDEERN CC[C@H](CC#N)NC(=O)N1CCCCC1 ZINC000091969233 632748117 /nfs/dbraw/zinc/74/81/17/632748117.db2.gz XAZNVHJJOUKQKS-SNVBAGLBSA-N 0 0 209.293 1.874 10 30 BDEERN C#CCOC(=O)C1CCC(C(=O)OC)CC1 ZINC000179701341 632753891 /nfs/dbraw/zinc/75/38/91/632753891.db2.gz SASHWDUQOKSWCJ-UHFFFAOYSA-N 0 0 224.256 1.142 10 30 BDEERN Cc1ncsc1/C=C/C(=O)N[C@H](C)C#N ZINC000186894433 634090007 /nfs/dbraw/zinc/09/00/07/634090007.db2.gz QZMFECFBKWLKHI-KGGZQZJCSA-N 0 0 221.285 1.493 10 30 BDEERN C[C@@H](NC(=O)c1cccc(C#N)c1)[C@H](C)O ZINC000346480459 637157631 /nfs/dbraw/zinc/15/76/31/637157631.db2.gz UHWLLZUJDLPBJH-BDAKNGLRSA-N 0 0 218.256 1.057 10 30 BDEERN C#CC[C@@H](C)Nc1cc(C)[nH+]cc1C(=O)[O-] ZINC000228976211 640908484 /nfs/dbraw/zinc/90/84/84/640908484.db2.gz WSVGQJUJIBVMLK-MRVPVSSYSA-N 0 0 218.256 1.912 10 30 BDEERN C#CCOC(=O)[C@H](NC(=O)CC(C)C)C(C)C ZINC000170710416 640910476 /nfs/dbraw/zinc/91/04/76/640910476.db2.gz UBTLFNLPFWKWLE-GFCCVEGCSA-N 0 0 239.315 1.350 10 30 BDEERN N#C[C@H]1CCN(c2ccc(C=O)cc2)C1 ZINC000675064055 640959718 /nfs/dbraw/zinc/95/97/18/640959718.db2.gz HQBWVFILDOKCDH-LLVKDONJSA-N 0 0 200.241 1.849 10 30 BDEERN N#C[C@@H]1CCN(c2ccc(C=O)cc2)C1 ZINC000675064057 640960296 /nfs/dbraw/zinc/96/02/96/640960296.db2.gz HQBWVFILDOKCDH-NSHDSACASA-N 0 0 200.241 1.849 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N1CCC(C#N)CC1 ZINC000190739014 641884445 /nfs/dbraw/zinc/88/44/45/641884445.db2.gz ZKKMSHYGANUXRY-JQWIXIFHSA-N 0 0 236.315 1.564 10 30 BDEERN N#CCCCn1ncc2ccc(N)cc21 ZINC000036867301 642429515 /nfs/dbraw/zinc/42/95/15/642429515.db2.gz QRKAUVWRUYYPKZ-UHFFFAOYSA-N 0 0 200.245 1.922 10 30 BDEERN CC[C@@](C)(C#N)C(=O)NC1CC(OC)C1 ZINC000233955791 642712149 /nfs/dbraw/zinc/71/21/49/642712149.db2.gz KVCUKGCRLWODMB-AMUVOQDHSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H]1COc2ccccc21 ZINC000070530851 643034037 /nfs/dbraw/zinc/03/40/37/643034037.db2.gz BFLLNOXKXXSZNO-KOLCDFICSA-N 0 0 230.267 1.786 10 30 BDEERN C=CCOC(=O)[C@@H](NC(=O)CC(C)C)C(C)C ZINC000120013250 643067496 /nfs/dbraw/zinc/06/74/96/643067496.db2.gz GUZFZADHTLLHCG-LBPRGKRZSA-N 0 0 241.331 1.903 10 30 BDEERN Cc1nn(C2CCC2)cc1COS(C)(=O)=O ZINC000757196325 643365716 /nfs/dbraw/zinc/36/57/16/643365716.db2.gz PYZHRSNURISZHM-UHFFFAOYSA-N 0 0 244.316 1.393 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)NCCCCC#N ZINC000234136017 643506527 /nfs/dbraw/zinc/50/65/27/643506527.db2.gz JGGYBQAQFYNTLM-GHMZBOCLSA-N 0 0 224.304 1.612 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccc2c(c1)CCO2 ZINC000050165682 643627286 /nfs/dbraw/zinc/62/72/86/643627286.db2.gz GTNTTYBSDOAPMC-MRVPVSSYSA-N 0 0 216.240 1.263 10 30 BDEERN CCCOc1ccccc1C=NNC(N)=S ZINC000250285790 643637369 /nfs/dbraw/zinc/63/73/69/643637369.db2.gz ZPXAOQSABRMMDQ-UHFFFAOYSA-N 0 0 237.328 1.643 10 30 BDEERN C=CCOC(=O)[C@@H]1COCCN1CCCC ZINC000194197616 644308190 /nfs/dbraw/zinc/30/81/90/644308190.db2.gz NQNZDLDBBMODES-NSHDSACASA-N 0 0 227.304 1.217 10 30 BDEERN N#CCNC=CC(=O)c1ccc(F)cc1 ZINC000198710759 644456271 /nfs/dbraw/zinc/45/62/71/644456271.db2.gz FNGWNMCBPYQVBR-FNORWQNLSA-N 0 0 204.204 1.635 10 30 BDEERN COC(=O)[C@@H]1C[C@H]1C(=O)[C@H](C#N)c1ccccn1 ZINC000245404085 644524989 /nfs/dbraw/zinc/52/49/89/644524989.db2.gz NXGUVCZMJRYRFH-OPRDCNLKSA-N 0 0 244.250 1.067 10 30 BDEERN C=CCC[C@H](C)OC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000089317726 644542541 /nfs/dbraw/zinc/54/25/41/644542541.db2.gz YYQCBTKNUWXMNK-GUBZILKMSA-N 0 0 226.272 1.693 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)[C@H](C#N)c2ccccn2)O1 ZINC000248166755 644668241 /nfs/dbraw/zinc/66/82/41/644668241.db2.gz IAJBQRCOFSVTJD-FOGDFJRCSA-N 0 0 230.267 1.825 10 30 BDEERN Cc1conc1CN[C@@H]1CCC[C@H]1C#N ZINC000708434489 712193745 /nfs/dbraw/zinc/19/37/45/712193745.db2.gz QNMFMBWWUVJPHB-VHSXEESVSA-N 0 0 205.261 1.765 10 30 BDEERN C#CCCCCC(=O)NC1CC(COC)C1 ZINC000713998244 712476812 /nfs/dbraw/zinc/47/68/12/712476812.db2.gz ZSFFZZNTRQTQNX-UHFFFAOYSA-N 0 0 223.316 1.721 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cnc2n1CCOC2 ZINC000722825236 711475962 /nfs/dbraw/zinc/47/59/62/711475962.db2.gz WSXSFAXQYSSYGA-JQWIXIFHSA-N 0 0 246.314 1.195 10 30 BDEERN C#CCN(C(=O)[C@H]1OCC[C@H]1C)C(C)(C)C ZINC000723031853 711496183 /nfs/dbraw/zinc/49/61/83/711496183.db2.gz XGTNTFSAPWAJDY-MNOVXSKESA-N 0 0 223.316 1.672 10 30 BDEERN CCCCCCCC(=O)N1CCOC[C@H]1CO ZINC000168536368 711684403 /nfs/dbraw/zinc/68/44/03/711684403.db2.gz CEKUFSSXNZCDRA-GFCCVEGCSA-N 0 0 243.347 1.567 10 30 BDEERN C=CCOC(=O)[C@H]1COCCN1CCCC ZINC000194197598 711776466 /nfs/dbraw/zinc/77/64/66/711776466.db2.gz NQNZDLDBBMODES-LLVKDONJSA-N 0 0 227.304 1.217 10 30 BDEERN CC#CCOC(=O)C1CCC(C(=O)OC)CC1 ZINC000179707490 711884844 /nfs/dbraw/zinc/88/48/44/711884844.db2.gz KIVILYBLQQCDPA-UHFFFAOYSA-N 0 0 238.283 1.532 10 30 BDEERN CN(CC#N)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700559318 711997318 /nfs/dbraw/zinc/99/73/18/711997318.db2.gz QEMAVNWOWFPQDJ-LBPRGKRZSA-N 0 0 230.267 1.110 10 30 BDEERN C[C@@H](C#N)N(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557628 711997374 /nfs/dbraw/zinc/99/73/74/711997374.db2.gz AWABJWHXAOLROK-GWCFXTLKSA-N 0 0 244.294 1.498 10 30 BDEERN C#CC(C)(C)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700699511 712003650 /nfs/dbraw/zinc/00/36/50/712003650.db2.gz UFLNCAZACFQDFV-CYBMUJFWSA-N 0 0 243.306 1.656 10 30 BDEERN N#Cc1ccc(C(=O)N2CC(n3cccn3)C2)o1 ZINC000707554356 712172008 /nfs/dbraw/zinc/17/20/08/712172008.db2.gz NYCGSSNPPDWCTP-UHFFFAOYSA-N 0 0 242.238 1.045 10 30 BDEERN CSC1CC(Nc2cc(C)ncc2C#N)C1 ZINC000708258932 712184854 /nfs/dbraw/zinc/18/48/54/712184854.db2.gz UEHKFMRCHSKFCM-UHFFFAOYSA-N 0 0 233.340 1.990 10 30 BDEERN COCC1CC(Nc2cnc(C#N)cn2)C1 ZINC000713997742 712477007 /nfs/dbraw/zinc/47/70/07/712477007.db2.gz PWHIQWGFCJMNLQ-UHFFFAOYSA-N 0 0 218.260 1.185 10 30 BDEERN CC(C)[C@@H](C)NC(=O)c1cccc(C#CCO)c1 ZINC000037568048 712665945 /nfs/dbraw/zinc/66/59/45/712665945.db2.gz ZFFLDFKZNKKKJZ-GFCCVEGCSA-N 0 0 245.322 1.805 10 30 BDEERN C[C@H](Nc1cc(C#N)ccn1)c1cn(C)nn1 ZINC000720590917 712855923 /nfs/dbraw/zinc/85/59/23/712855923.db2.gz MQNIPAAGPYEPQI-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN C[C@H](C#N)OCC[N@@H+]1C[C@H](C(=O)[O-])CC[C@@H]1C ZINC000397032965 968239776 /nfs/dbraw/zinc/23/97/76/968239776.db2.gz YNYLTJBEZRZMGJ-HBNTYKKESA-N 0 0 240.303 1.100 10 30 BDEERN CC#CCC[N@H+](CC(=O)[O-])Cc1ccccc1 ZINC000692480703 976504476 /nfs/dbraw/zinc/50/44/76/976504476.db2.gz FVBDEFPEXKKFGO-UHFFFAOYSA-N 0 0 231.295 1.987 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])C[C@H](C)C(C)(C)C ZINC000379804132 951175212 /nfs/dbraw/zinc/17/52/12/951175212.db2.gz LMRZKLXBQBFWJV-JTQLQIEISA-N 0 0 211.305 1.688 10 30 BDEERN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CC2(CC#N)CC2)C1 ZINC000398689522 951596978 /nfs/dbraw/zinc/59/69/78/951596978.db2.gz IOYKPSXOBQCNHC-MNOVXSKESA-N 0 0 236.315 1.723 10 30 BDEERN C=C[C@H](C(=O)[O-])N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000382620688 971827253 /nfs/dbraw/zinc/82/72/53/971827253.db2.gz YVLUZJWDHMHUAT-VXGBXAGGSA-N 0 0 238.331 1.186 10 30 BDEERN C=CCOCC[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C ZINC000385834921 972017154 /nfs/dbraw/zinc/01/71/54/972017154.db2.gz PTIBBUJULLNLRX-GHMZBOCLSA-N 0 0 227.304 1.374 10 30 BDEERN N#CC1(C[NH2+]C2CCC(C(=O)[O-])CC2)CC1 ZINC000691552244 954685454 /nfs/dbraw/zinc/68/54/54/954685454.db2.gz GREPWZOABYTFAA-UHFFFAOYSA-N 0 0 222.288 1.523 10 30 BDEERN C[C@@H]1CC[N@H+](CCCCC#N)C[C@@H]1C(=O)[O-] ZINC000693473685 954759263 /nfs/dbraw/zinc/75/92/63/954759263.db2.gz GCMPEXNVULDLCX-MNOVXSKESA-N 0 0 224.304 1.723 10 30 BDEERN C=CCC1(O)CC[NH+](CCCC(=O)[O-])CC1 ZINC000717249971 955139592 /nfs/dbraw/zinc/13/95/92/955139592.db2.gz LTLWXHWCAMWATK-UHFFFAOYSA-N 0 0 227.304 1.254 10 30 BDEERN C=CCC[C@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000320268555 970641431 /nfs/dbraw/zinc/64/14/31/970641431.db2.gz KXFOKISENKMFQH-SNVBAGLBSA-N 0 0 229.320 1.404 10 30 BDEERN C=CCOCC[NH2+][C@@](C)(CCC)C(=O)[O-] ZINC000395244132 972782312 /nfs/dbraw/zinc/78/23/12/972782312.db2.gz RHQDUDRFIORBFP-NSHDSACASA-N 0 0 215.293 1.422 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)CC(C)(C)C1 ZINC000395327906 972788960 /nfs/dbraw/zinc/78/89/60/972788960.db2.gz QCIGQVDGXCBXBU-NXEZZACHSA-N 0 0 227.304 1.109 10 30 BDEERN CCC[C@@](C)([NH2+]CC1(C#N)CC1)C(=O)[O-] ZINC000691553949 976367860 /nfs/dbraw/zinc/36/78/60/976367860.db2.gz OJNRMSCLQDEXFD-SNVBAGLBSA-N 0 0 210.277 1.523 10 30 BDEERN C=C[C@@H]([NH2+][C@@H]1CCCC(F)(F)C1)C(=O)[O-] ZINC000695093811 976775965 /nfs/dbraw/zinc/77/59/65/976775965.db2.gz SYGJXLRKBRPKLD-HTQZYQBOSA-N 0 0 219.231 1.793 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]1C ZINC000695702953 976802130 /nfs/dbraw/zinc/80/21/30/976802130.db2.gz BGPJGQZMJMEBJV-UTLUCORTSA-N 0 0 210.277 1.474 10 30 BDEERN C=C[C@H]([NH2+][C@H]1[C@@H](C)[C@H](C)O[C@H]1C)C(=O)[O-] ZINC000701020772 976995013 /nfs/dbraw/zinc/99/50/13/976995013.db2.gz YEHHRMWEKOJPAK-WYCDGMCDSA-N 0 0 213.277 1.027 10 30 BDEERN C#CC[C@H]([NH2+][C@H]1CCCC[C@@H]1C)C(=O)[O-] ZINC000704853488 977265433 /nfs/dbraw/zinc/26/54/33/977265433.db2.gz OKHITBKKVOWMSJ-DCAQKATOSA-N 0 0 209.289 1.631 10 30 BDEERN C#CC[N@@H+](Cc1cc(C(=O)[O-])no1)C1CCCC1 ZINC000708473178 977428032 /nfs/dbraw/zinc/42/80/32/977428032.db2.gz JPGUELALFUJQPN-UHFFFAOYSA-N 0 0 248.282 1.751 10 30 BDEERN C[C@]1(C(=O)[O-])CCC[N@H+](CC2(C#N)CC2)C1 ZINC000709439029 977457638 /nfs/dbraw/zinc/45/76/38/977457638.db2.gz LQSGRBHVNFKVRY-NSHDSACASA-N 0 0 222.288 1.477 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H]1CC(C)(C)OC1(C)C)C(=O)[O-] ZINC000709740208 977468814 /nfs/dbraw/zinc/46/88/14/977468814.db2.gz ZMNJNGZZRCKHCP-NXEZZACHSA-N 0 0 241.331 1.809 10 30 BDEERN C=C[C@H]([NH2+]CCC(C)(C)OC)C(=O)[O-] ZINC000711862310 977575886 /nfs/dbraw/zinc/57/58/86/977575886.db2.gz HBDSZTFQSNDPFM-QMMMGPOBSA-N 0 0 201.266 1.030 10 30 BDEERN C=C(C)CN(CC)CC(F)(F)CNC ZINC000685956845 538901117 /nfs/dbraw/zinc/90/11/17/538901117.db2.gz HMKUEFKOAOLQFX-UHFFFAOYSA-N 0 0 206.280 1.739 10 30 BDEERN Cc1cc(C)n(CC(=O)N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000336412567 177924952 /nfs/dbraw/zinc/92/49/52/177924952.db2.gz GOUBJUOBYDYYKP-VXGBXAGGSA-N 0 0 246.314 1.308 10 30 BDEERN C[C@@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H]1CO1 ZINC000685959829 538907248 /nfs/dbraw/zinc/90/72/48/538907248.db2.gz ZWLZPPOZXAXTNE-BDAKNGLRSA-N 0 0 243.303 1.648 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccnnc1 ZINC000685953050 538896900 /nfs/dbraw/zinc/89/69/00/538896900.db2.gz IZPCHSFELVQCBN-UHFFFAOYSA-N 0 0 204.229 1.170 10 30 BDEERN COc1ccc(F)c2cc(C#N)c(=O)[nH]c12 ZINC000675068247 538916651 /nfs/dbraw/zinc/91/66/51/538916651.db2.gz VHIXDDIOLBUHGL-UHFFFAOYSA-N 0 0 218.187 1.960 10 30 BDEERN CCC(CC)C(=O)N1CCN([C@@H](C)C#N)CC1 ZINC000104053811 168334748 /nfs/dbraw/zinc/33/47/48/168334748.db2.gz GEMYFCUFIVXNIB-NSHDSACASA-N 0 0 237.347 1.479 10 30 BDEERN Cc1cc(N(CC/C(N)=N/O)C(C)C)ncn1 ZINC000042529323 178102007 /nfs/dbraw/zinc/10/20/07/178102007.db2.gz YMEQSNKWGSNZBZ-UHFFFAOYSA-N 0 0 237.307 1.136 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)Cc1ccccc1F ZINC000162707325 538924539 /nfs/dbraw/zinc/92/45/39/538924539.db2.gz DKIGIXKBGXJXSA-CMPLNLGQSA-N 0 0 224.231 1.699 10 30 BDEERN Cc1cc(N[C@@H](C)[C@H](C)CO)c(C#N)c(C)n1 ZINC000123697058 178179218 /nfs/dbraw/zinc/17/92/18/178179218.db2.gz XSCAMAVZJXVQMF-SCZZXKLOSA-N 0 0 233.315 1.999 10 30 BDEERN Cc1ccc(C#N)cc1NC(=O)c1nonc1N ZINC000054432656 178367757 /nfs/dbraw/zinc/36/77/57/178367757.db2.gz PJMSSUKTALPECN-UHFFFAOYSA-N 0 0 243.226 1.084 10 30 BDEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)C(=O)N1CCCCC1 ZINC000252799984 398267311 /nfs/dbraw/zinc/26/73/11/398267311.db2.gz VBOLISGUSUPEAV-RWMBFGLXSA-N 0 0 249.358 1.669 10 30 BDEERN N#Cc1cccc([C@@H]2CCN(C(N)=O)C2)c1 ZINC000616612895 349601946 /nfs/dbraw/zinc/60/19/46/349601946.db2.gz YXWAQDGIQDAYRD-LLVKDONJSA-N 0 0 215.256 1.426 10 30 BDEERN N#Cc1cnc(N[C@H]2CCC[C@H](O)C2)cn1 ZINC000309581493 342685638 /nfs/dbraw/zinc/68/56/38/342685638.db2.gz QKAHJUSVWGPHNI-WPRPVWTQSA-N 0 0 218.260 1.064 10 30 BDEERN Cc1nc(CN[C@@H]2CCC[C@@H]2C#N)[nH]c1C ZINC000600143484 342689713 /nfs/dbraw/zinc/68/97/13/342689713.db2.gz CNXGXHOYBXVZHR-GHMZBOCLSA-N 0 0 218.304 1.808 10 30 BDEERN C#CC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000406077001 538962850 /nfs/dbraw/zinc/96/28/50/538962850.db2.gz UMTXIFVHBIJCRU-LLVKDONJSA-N 0 0 237.299 1.882 10 30 BDEERN C#CCC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1 ZINC000406065179 538963052 /nfs/dbraw/zinc/96/30/52/538963052.db2.gz MNMZMCPUWJDBNG-NSHDSACASA-N 0 0 237.299 1.882 10 30 BDEERN C=CC(=O)[C@H]1COC[C@@H]1NC(=O)OC(C)(C)C ZINC000406013731 538962464 /nfs/dbraw/zinc/96/24/64/538962464.db2.gz BJVIBDIOAQVGHG-IUCAKERBSA-N 0 0 241.287 1.281 10 30 BDEERN CN(N=O)[C@@H](CCC=O)c1cccnc1 ZINC000005318378 342761920 /nfs/dbraw/zinc/76/19/20/342761920.db2.gz FRJHUNPWTKLYGL-JTQLQIEISA-N 0 0 207.233 1.715 10 30 in-vitro BDEERN OC[C@H](CC[C@H]1CO1)COc1ccc(F)cc1 ZINC000145987914 342763950 /nfs/dbraw/zinc/76/39/50/342763950.db2.gz JFFODZPOCQTQPG-GWCFXTLKSA-N 0 0 240.274 1.992 10 30 BDEERN C[C@@H](c1ccc(C#N)c(F)c1)n1cncc1CO ZINC000146353804 342768259 /nfs/dbraw/zinc/76/82/59/342768259.db2.gz BOJUFUGDSVOFOY-VIFPVBQESA-N 0 0 245.257 1.995 10 30 BDEERN CC(C)(C)OC(=O)NC1(C=O)CC(F)C1 ZINC000147934729 342783168 /nfs/dbraw/zinc/78/31/68/342783168.db2.gz QNZODSBJHUBZKU-UHFFFAOYSA-N 0 0 217.240 1.581 10 30 BDEERN COC(C)(C)CC(=O)N[C@H]1CCC[C@H]1C#N ZINC000230934833 259324698 /nfs/dbraw/zinc/32/46/98/259324698.db2.gz QPSSXIDNXJQRCU-UWVGGRQHSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1nc2cc(OC[C@H]3CO3)ccc2[nH]1 ZINC000164843663 342881196 /nfs/dbraw/zinc/88/11/96/342881196.db2.gz YBIGZIJBVCJGIV-VIFPVBQESA-N 0 0 204.229 1.649 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1ccccn1 ZINC000575432279 398327736 /nfs/dbraw/zinc/32/77/36/398327736.db2.gz ZJFCMGQVTTVXNE-UHFFFAOYSA-N 0 0 203.241 1.775 10 30 BDEERN CCOC(=O)c1cc(C#N)c(OC)c(OC)c1 ZINC000260681116 398340969 /nfs/dbraw/zinc/34/09/69/398340969.db2.gz JCULOUGZXYZPLR-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN C#CCC(=O)c1cccc(S(C)(=O)=O)c1 ZINC000167702962 346900578 /nfs/dbraw/zinc/90/05/78/346900578.db2.gz LXDCVZCXCFIYOJ-UHFFFAOYSA-N 0 0 222.265 1.296 10 30 BDEERN O=C1CCc2cc(OC[C@H]3CO3)ccc2N1 ZINC000022215200 343044342 /nfs/dbraw/zinc/04/43/42/343044342.db2.gz DYLLIXGCEBNMDQ-JTQLQIEISA-N 0 0 219.240 1.349 10 30 BDEERN C#Cc1ccc(C(=O)N2CCC2)cc1[N+](=O)[O-] ZINC000200592132 343118640 /nfs/dbraw/zinc/11/86/40/343118640.db2.gz MPXGEYACYXFMJC-UHFFFAOYSA-N 0 0 230.223 1.422 10 30 BDEERN C#Cc1ccc(C(=O)NCC)cc1[N+](=O)[O-] ZINC000200589992 343118669 /nfs/dbraw/zinc/11/86/69/343118669.db2.gz PAGIUXQGPOUWPW-UHFFFAOYSA-N 0 0 218.212 1.326 10 30 BDEERN CC[C@@H](/C(N)=N/O)n1cc(Cl)cn1 ZINC000043540704 343135738 /nfs/dbraw/zinc/13/57/38/343135738.db2.gz IKFDBRRQDOQVKR-LURJTMIESA-N 0 0 202.645 1.234 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2CO)o1 ZINC000311241595 136275699 /nfs/dbraw/zinc/27/56/99/136275699.db2.gz ZNUUISRPEZRORF-ONGXEEELSA-N 0 0 248.282 1.432 10 30 BDEERN N#CCc1ccc(CSC[C@@H](O)CO)cc1 ZINC000342527965 136277646 /nfs/dbraw/zinc/27/76/46/136277646.db2.gz PAQUSYZNDOWVEV-LBPRGKRZSA-N 0 0 237.324 1.339 10 30 BDEERN C#CCNC(=O)[C@@H](C)N[C@H](C)c1ccc(C)o1 ZINC000037980993 166183378 /nfs/dbraw/zinc/18/33/78/166183378.db2.gz RUKNAAZTIPDSCC-GHMZBOCLSA-N 0 0 234.299 1.377 10 30 BDEERN N#C[C@]1(NCC(F)(F)F)CCSC1 ZINC000037970878 343363324 /nfs/dbraw/zinc/36/33/24/343363324.db2.gz BDMNTKVZFQEITE-ZCFIWIBFSA-N 0 0 210.224 1.538 10 30 BDEERN F[C@H](C(F)(F)F)C(F)(F)COC[C@H]1CO1 ZINC000038171681 343372348 /nfs/dbraw/zinc/37/23/48/343372348.db2.gz OHNPHEFKAOEHSF-WHFBIAKZSA-N 0 0 238.127 1.938 10 30 BDEERN COC(=O)CCCC=CCC1=C[C@H](O)CC1=O ZINC000039304220 343388267 /nfs/dbraw/zinc/38/82/67/343388267.db2.gz TUMDQIVLAQDJBH-FWEMWIAWSA-N 0 0 238.283 1.536 10 30 BDEERN COC(=O)c1cc(C#N)c(OC)cc1OC ZINC000039291058 343388535 /nfs/dbraw/zinc/38/85/35/343388535.db2.gz XEXHDVYPVHNHTN-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN Cc1nc(CN2CCC(C=O)CC2)cs1 ZINC000054239100 343422644 /nfs/dbraw/zinc/42/26/44/343422644.db2.gz UKMWHVJDZQXQMK-UHFFFAOYSA-N 0 0 224.329 1.862 10 30 BDEERN CCOc1cc(/C=N/N(C)C)ccc1O ZINC000041213678 343416733 /nfs/dbraw/zinc/41/67/33/343416733.db2.gz YFDMYPYJWSKENV-XYOKQWHBSA-N 0 0 208.261 1.686 10 30 BDEERN CCc1nsc(N[C@@H]2CCC[C@H]2C#N)n1 ZINC000393611629 259361380 /nfs/dbraw/zinc/36/13/80/259361380.db2.gz HGDWLUSVFYHMHQ-JGVFFNPUSA-N 0 0 222.317 1.627 10 30 BDEERN C[C@H](CCO)CC(=O)Nc1ccc(C#N)cc1 ZINC000150140530 343468996 /nfs/dbraw/zinc/46/89/96/343468996.db2.gz WGIIVIPWOCMNGQ-SNVBAGLBSA-N 0 0 232.283 1.905 10 30 BDEERN CS(=O)(=O)O[C@@H]1CCc2ccccc2C1 ZINC000140893669 343565837 /nfs/dbraw/zinc/56/58/37/343565837.db2.gz GCHSTPNWXULIPY-LLVKDONJSA-N 0 0 226.297 1.520 10 30 BDEERN C=CCOCC[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000379819283 343634539 /nfs/dbraw/zinc/63/45/39/343634539.db2.gz RYWVKMCHTFBQNL-NEPJUHHUSA-N 0 0 208.305 1.861 10 30 BDEERN CCOC(=O)[C@]12CCCNC1=CC(=O)CC2 ZINC000261283758 349820437 /nfs/dbraw/zinc/82/04/37/349820437.db2.gz WICUSBINKTYVLK-LBPRGKRZSA-N 0 0 223.272 1.166 10 30 BDEERN C#CC[NH2+][C@@]1(C(=O)[O-])C[C@@H](C)CC(C)(C)C1 ZINC000041731164 166191446 /nfs/dbraw/zinc/19/14/46/166191446.db2.gz IDBDNQOLPCCFED-GWCFXTLKSA-N 0 0 223.316 1.879 10 30 BDEERN C#CCOCn1ccc(Br)n1 ZINC000306318407 343774808 /nfs/dbraw/zinc/77/48/08/343774808.db2.gz BGGJOAUWNRRHEZ-UHFFFAOYSA-N 0 0 215.050 1.253 10 30 BDEERN O=c1c2ccsc2ccn1CCS ZINC000157790877 343777754 /nfs/dbraw/zinc/77/77/54/343777754.db2.gz FCIZMULQTPJSCV-UHFFFAOYSA-N 0 0 211.311 1.993 10 30 BDEERN CN(C(=O)C#CBr)C1CCC1 ZINC000306472388 343784844 /nfs/dbraw/zinc/78/48/44/343784844.db2.gz STPLKFXARAAMNE-UHFFFAOYSA-N 0 0 216.078 1.353 10 30 BDEERN C=CCCc1cc(N2CC[NH2+]CC2)nc(C)n1 ZINC000409428412 343802983 /nfs/dbraw/zinc/80/29/83/343802983.db2.gz FAKGWCCYNCUJPA-UHFFFAOYSA-N 0 0 232.331 1.313 10 30 BDEERN N#Cc1cc(OC(F)(F)F)cnc1[N+](=O)[O-] ZINC000309179278 346977366 /nfs/dbraw/zinc/97/73/66/346977366.db2.gz BGNFPEKZORSAIP-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN CCOC[C@H]1CN(C(=O)CC#N)C[C@@H]1C ZINC000409429655 343806127 /nfs/dbraw/zinc/80/61/27/343806127.db2.gz HTSSXDQFWICGKB-VHSXEESVSA-N 0 0 210.277 1.031 10 30 BDEERN COC[C@]12CCC[C@H]1CN(C(=O)CC#N)C2 ZINC000409430885 343809011 /nfs/dbraw/zinc/80/90/11/343809011.db2.gz JGURCPDTPRWVCX-CMPLNLGQSA-N 0 0 222.288 1.175 10 30 BDEERN COC[C@]12CCC[C@@H]1CN(C(=O)CC#N)C2 ZINC000409430891 343809096 /nfs/dbraw/zinc/80/90/96/343809096.db2.gz JGURCPDTPRWVCX-ZYHUDNBSSA-N 0 0 222.288 1.175 10 30 BDEERN COCc1cccc2c1CCN2C(=O)CC#N ZINC000409431172 343809739 /nfs/dbraw/zinc/80/97/39/343809739.db2.gz JOANOMZIJHDECZ-UHFFFAOYSA-N 0 0 230.267 1.636 10 30 BDEERN N#CCn1ccn2nc(-c3cnccn3)cc12 ZINC000409440806 343855982 /nfs/dbraw/zinc/85/59/82/343855982.db2.gz ZRLQDNIAVMDXCN-UHFFFAOYSA-N 0 0 224.227 1.116 10 30 BDEERN C#CCn1cc(C=O)c(-c2ccncc2)n1 ZINC000409436871 343841236 /nfs/dbraw/zinc/84/12/36/343841236.db2.gz BTAOQOXYYPQCKS-UHFFFAOYSA-N 0 0 211.224 1.391 10 30 BDEERN C#CCn1cc(CC=O)c(C(F)(F)F)n1 ZINC000409438531 343844210 /nfs/dbraw/zinc/84/42/10/343844210.db2.gz LSRWWIVJWXSBMS-UHFFFAOYSA-N 0 0 216.162 1.277 10 30 BDEERN N#CCC(=O)N1C[C@@H]2CCCC(F)(F)[C@H]2C1 ZINC000409438451 343844323 /nfs/dbraw/zinc/84/43/23/343844323.db2.gz MXKJFEYYIPEHMM-IUCAKERBSA-N 0 0 228.242 1.794 10 30 BDEERN C=CCn1c(=O)[nH]c(=O)cc1-c1cccs1 ZINC000409438693 343844756 /nfs/dbraw/zinc/84/47/56/343844756.db2.gz NOJFLMRIUUWXMT-UHFFFAOYSA-N 0 0 234.280 1.863 10 30 BDEERN C#CCn1cc(C#N)c(-c2ccccn2)n1 ZINC000409438888 343845839 /nfs/dbraw/zinc/84/58/39/343845839.db2.gz MWJDMBYWLMHOCG-UHFFFAOYSA-N 0 0 208.224 1.450 10 30 BDEERN N#CCn1nc(C(F)(F)F)c2c1CCC2 ZINC000409438931 343845848 /nfs/dbraw/zinc/84/58/48/343845848.db2.gz NASMQJSQPMBALB-UHFFFAOYSA-N 0 0 215.178 1.914 10 30 BDEERN N#CCn1nc(C(F)(F)F)c2c1CCOC2 ZINC000409439246 343846970 /nfs/dbraw/zinc/84/69/70/343846970.db2.gz OMKHRSUQHOSZOI-UHFFFAOYSA-N 0 0 231.177 1.498 10 30 BDEERN C=CCn1c(=O)[nH]c(=S)cc1-c1ccccn1 ZINC000409439600 343848012 /nfs/dbraw/zinc/84/80/12/343848012.db2.gz SJSQBJPBGJHJTA-UHFFFAOYSA-N 0 0 245.307 1.780 10 30 BDEERN C=CCn1c(C(C)(C)C)cc(=O)[nH]c1=O ZINC000409437672 343848499 /nfs/dbraw/zinc/84/84/99/343848499.db2.gz IFASKZAMASOQHU-UHFFFAOYSA-N 0 0 208.261 1.432 10 30 BDEERN CN(C)c1ncc(C#N)cc1Br ZINC000221975269 349878170 /nfs/dbraw/zinc/87/81/70/349878170.db2.gz ULRHIDQZZVQIAT-UHFFFAOYSA-N 0 0 226.077 1.782 10 30 BDEERN C#CCn1nc(-c2cccs2)c2c1CC[NH2+]C2 ZINC000409438207 343849909 /nfs/dbraw/zinc/84/99/09/343849909.db2.gz KQNNNUJMUZWKKV-UHFFFAOYSA-N 0 0 243.335 1.891 10 30 BDEERN C[C@@H](S)C(=O)N1CCCC(C)(C)C1 ZINC000235257961 343883587 /nfs/dbraw/zinc/88/35/87/343883587.db2.gz HPUZOVBUCOJLCF-MRVPVSSYSA-N 0 0 201.335 1.953 10 30 BDEERN O=CCc1cn(CCF)nc1C(F)(F)F ZINC000409441690 343860469 /nfs/dbraw/zinc/86/04/69/343860469.db2.gz ZKKOVTLGYUZGOP-UHFFFAOYSA-N 0 0 224.157 1.613 10 30 BDEERN CC(C)c1cc(-c2cnccn2)nn1CC=O ZINC000409441766 343861008 /nfs/dbraw/zinc/86/10/08/343861008.db2.gz TZVDAQHDABKALC-UHFFFAOYSA-N 0 0 230.271 1.662 10 30 BDEERN Cn1c2ccccc2cc([C@@H](N)C#N)c1=O ZINC000409444058 343863663 /nfs/dbraw/zinc/86/36/63/343863663.db2.gz ZKPQYZLTDYUKOP-JTQLQIEISA-N 0 0 213.240 1.062 10 30 BDEERN Cn1c2ccccc2cc([C@H](N)C#N)c1=O ZINC000409444059 343864157 /nfs/dbraw/zinc/86/41/57/343864157.db2.gz ZKPQYZLTDYUKOP-SNVBAGLBSA-N 0 0 213.240 1.062 10 30 BDEERN O=C[C@@H]1CCCCN1c1ccc(F)cn1 ZINC000054268386 343885193 /nfs/dbraw/zinc/88/51/93/343885193.db2.gz FKHSIMVPVIGUHK-JTQLQIEISA-N 0 0 208.236 1.779 10 30 BDEERN Cc1ccc(N2CCCC[C@H]2C=O)nc1 ZINC000054268150 343885256 /nfs/dbraw/zinc/88/52/56/343885256.db2.gz KHYKIZPRPVSLEG-NSHDSACASA-N 0 0 204.273 1.948 10 30 BDEERN C#CCNc1cnc(Br)cn1 ZINC000306892582 343891848 /nfs/dbraw/zinc/89/18/48/343891848.db2.gz IRTBTVMHWLMVMB-UHFFFAOYSA-N 0 0 212.050 1.284 10 30 BDEERN CN(CC1CC1)c1snc(N)c1C#N ZINC000234294385 343936754 /nfs/dbraw/zinc/93/67/54/343936754.db2.gz STUAKYVTJGOPDF-UHFFFAOYSA-N 0 0 208.290 1.443 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CCC[C@H]1O ZINC000307169747 343913682 /nfs/dbraw/zinc/91/36/82/343913682.db2.gz ZAKPSBUODWGDLE-HTQZYQBOSA-N 0 0 203.669 1.016 10 30 BDEERN C[C@@H](C#N)CNC(=O)[C@@]1(C)CCCS1 ZINC000127323786 344139708 /nfs/dbraw/zinc/13/97/08/344139708.db2.gz JSYDEQLUXZEFET-WCBMZHEXSA-N 0 0 212.318 1.548 10 30 BDEERN C=C(Cl)CNCc1c(C)nn(C)c1OC ZINC000131659958 344234211 /nfs/dbraw/zinc/23/42/11/344234211.db2.gz ACPJDIRVWULLPI-UHFFFAOYSA-N 0 0 229.711 1.579 10 30 BDEERN CCSC1CC(OS(C)(=O)=O)C1 ZINC000616574659 344187891 /nfs/dbraw/zinc/18/78/91/344187891.db2.gz VUGKBFZYFVNNDF-UHFFFAOYSA-N 0 0 210.320 1.247 10 30 BDEERN C#CC(C)(C)Oc1nc(Cl)nc(OC)n1 ZINC000165957595 344248094 /nfs/dbraw/zinc/24/80/94/344248094.db2.gz KNAIKSJUDLUNHU-UHFFFAOYSA-N 0 0 227.651 1.324 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cnns1 ZINC000306629779 344318833 /nfs/dbraw/zinc/31/88/33/344318833.db2.gz DWLPVGYWNSBPEP-IONNQARKSA-N 0 0 208.290 1.320 10 30 BDEERN N#Cc1ccc(-n2cncn2)c(Cl)c1 ZINC000062793870 347048619 /nfs/dbraw/zinc/04/86/19/347048619.db2.gz LSOZEOZLASBEQC-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN C#C[C@H](NN)c1ccc(C)cc1Br ZINC000158081790 344470473 /nfs/dbraw/zinc/47/04/73/344470473.db2.gz YIVHXYBVKYFENR-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN C[C@H](N[C@H]1CCCC[C@@H]1C#N)C(=O)N(C)C ZINC000054826445 344472358 /nfs/dbraw/zinc/47/23/58/344472358.db2.gz HEKKBTWSMGLIAC-AXFHLTTASA-N 0 0 223.320 1.135 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)Nc1ccncc1C#N ZINC000408327525 344508370 /nfs/dbraw/zinc/50/83/70/344508370.db2.gz BTGHIPNVVMFSHP-GXSJLCMTSA-N 0 0 245.282 1.129 10 30 BDEERN C=C[C@@H](N[C@@H](C)c1csc(C)n1)C(=O)OC ZINC000381494482 344512962 /nfs/dbraw/zinc/51/29/62/344512962.db2.gz ZRMKUZHIDDLWEF-IONNQARKSA-N 0 0 240.328 1.830 10 30 BDEERN C#C[C@@H](NN)c1cccc(Br)c1C ZINC000158123332 344549048 /nfs/dbraw/zinc/54/90/48/344549048.db2.gz ZKLYWMXDCSKHOF-SNVBAGLBSA-N 0 0 239.116 1.895 10 30 BDEERN C=C[C@H](NN)[C@H]1CSc2ccccc21 ZINC000158432119 344652400 /nfs/dbraw/zinc/65/24/00/344652400.db2.gz MJNLTQAJPWEWRG-UWVGGRQHSA-N 0 0 206.314 1.894 10 30 BDEERN CCc1nc(C#N)cc(N2CCC3(CC3)C2)n1 ZINC000400421333 344671815 /nfs/dbraw/zinc/67/18/15/344671815.db2.gz YIEOQQSRCOGTNL-UHFFFAOYSA-N 0 0 228.299 1.901 10 30 BDEERN C#CC[C@H](C)NC(=O)c1ccncc1F ZINC000127766557 344645904 /nfs/dbraw/zinc/64/59/04/344645904.db2.gz POSUIFWEVVIOSL-QMMMGPOBSA-N 0 0 206.220 1.362 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1ccco1 ZINC000260072498 344706592 /nfs/dbraw/zinc/70/65/92/344706592.db2.gz PYKLIEOVDQGLDY-MWLCHTKSSA-N 0 0 218.256 1.631 10 30 BDEERN CS(=O)(=O)O[C@@H]1CCc2c1cccc2F ZINC000166211988 344801806 /nfs/dbraw/zinc/80/18/06/344801806.db2.gz QWPBPMWAGPVCON-SNVBAGLBSA-N 0 0 230.260 1.789 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)CC1CC1 ZINC000260282575 344809010 /nfs/dbraw/zinc/80/90/10/344809010.db2.gz YHWFHKHPHHVWEY-MNOVXSKESA-N 0 0 206.289 1.985 10 30 BDEERN N#Cc1ccncc1N1CCC(=O)CC1 ZINC000135697333 344854314 /nfs/dbraw/zinc/85/43/14/344854314.db2.gz BAKIBPIZAFNVJH-UHFFFAOYSA-N 0 0 201.229 1.123 10 30 BDEERN CC(C)(C#N)C(=O)N[C@H]1Cc2ccccc2[C@H]1O ZINC000178692281 534975058 /nfs/dbraw/zinc/97/50/58/534975058.db2.gz YKDHEAOKTPGVNG-NWDGAFQWSA-N 0 0 244.294 1.311 10 30 BDEERN C=C(Br)CNC(=O)[C@@H](C)S ZINC000235271201 344869810 /nfs/dbraw/zinc/86/98/10/344869810.db2.gz PMUFBLUYRONKEW-RXMQYKEDSA-N 0 0 224.123 1.330 10 30 BDEERN C[C@@H]1CC(OC(=O)CS)C[C@@H](C)O1 ZINC000235362142 344893955 /nfs/dbraw/zinc/89/39/55/344893955.db2.gz USGQNNBHXOFEGP-RNFRBKRXSA-N 0 0 204.291 1.415 10 30 BDEERN Cn1ncnc1C[C@@]1(C#N)CCCS1 ZINC000166446429 344898786 /nfs/dbraw/zinc/89/87/86/344898786.db2.gz KKIZSGSHQFXDIX-SECBINFHSA-N 0 0 208.290 1.147 10 30 BDEERN COC(=O)[C@@H]1O[C@@]12CCCC21CCOCC1 ZINC000300992637 537875543 /nfs/dbraw/zinc/87/55/43/537875543.db2.gz WGJZAXBBASRRSI-CABZTGNLSA-N 0 0 226.272 1.278 10 30 BDEERN N#C[C@]1(NCC(F)(F)F)CCCSC1 ZINC000061590464 344978838 /nfs/dbraw/zinc/97/88/38/344978838.db2.gz LJWWPCAUBBWTED-SSDOTTSWSA-N 0 0 224.251 1.928 10 30 BDEERN C[C@H](NC(=O)CC(C)(C)C#N)[C@H]1CCCO1 ZINC000408274618 345014019 /nfs/dbraw/zinc/01/40/19/345014019.db2.gz MLNUNARELUGOEM-VHSXEESVSA-N 0 0 224.304 1.610 10 30 BDEERN CC[C@@H](C#N)NC(=O)c1ccccc1C(C)=O ZINC000123782643 345015570 /nfs/dbraw/zinc/01/55/70/345015570.db2.gz ITGHOYBZIYCZTL-JTQLQIEISA-N 0 0 230.267 1.921 10 30 BDEERN CC(C)(C#N)CCCSC[C@@H](O)CO ZINC000086659553 534984717 /nfs/dbraw/zinc/98/47/17/534984717.db2.gz OXZIIZGGPYKGCY-VIFPVBQESA-N 0 0 217.334 1.403 10 30 BDEERN CC#CCC[NH+]1CCC(n2cncn2)CC1 ZINC000155331088 345077992 /nfs/dbraw/zinc/07/79/92/345077992.db2.gz KCSOQBIPIFQZNY-UHFFFAOYSA-N 0 0 218.304 1.328 10 30 BDEERN Cc1ncc(C(=O)N[C@@H]2CCC[C@H]2C#N)s1 ZINC000225120733 345110242 /nfs/dbraw/zinc/11/02/42/345110242.db2.gz AEPSVRDFHNFPTL-DTWKUNHWSA-N 0 0 235.312 1.874 10 30 BDEERN C=C(C)CS(=O)(=O)N[C@H]1CCCC[C@@H]1CO ZINC000408321762 345152491 /nfs/dbraw/zinc/15/24/91/345152491.db2.gz QIQSHGYCNXQWJK-MNOVXSKESA-N 0 0 247.360 1.033 10 30 BDEERN C#CC[C@@H](N)C(=O)c1cc(F)ccc1C ZINC000226826234 345243764 /nfs/dbraw/zinc/24/37/64/345243764.db2.gz IVJOFVSGDMONLX-LLVKDONJSA-N 0 0 205.232 1.667 10 30 BDEERN N#CCc1cc(Cl)ccc1S(N)(=O)=O ZINC000133910730 345391157 /nfs/dbraw/zinc/39/11/57/345391157.db2.gz IWTDPHUSGRVNQK-UHFFFAOYSA-N 0 0 230.676 1.053 10 30 BDEERN CC#CC(=O)OCC(=O)c1ccccc1 ZINC000137828367 345849314 /nfs/dbraw/zinc/84/93/14/345849314.db2.gz YWQRUQZSELTPDO-UHFFFAOYSA-N 0 0 202.209 1.436 10 30 BDEERN C=C[C@H](OCc1ccccc1)[C@H](O)CO ZINC000034543801 345831574 /nfs/dbraw/zinc/83/15/74/345831574.db2.gz CWOHOIQUPDWUQC-NEPJUHHUSA-N 0 0 208.257 1.111 10 30 BDEERN N#CCOc1c(C(N)=O)ccc2ccccc21 ZINC000136984726 345835305 /nfs/dbraw/zinc/83/53/05/345835305.db2.gz XNSGEJQRMIUIFV-UHFFFAOYSA-N 0 0 226.235 1.841 10 30 BDEERN CC(C)(C)[S@](=O)/N=C/c1cnccn1 ZINC000143323244 345898318 /nfs/dbraw/zinc/89/83/18/345898318.db2.gz LJCCXQWPBFRPBE-WEKMIXOTSA-N 0 0 211.290 1.358 10 30 BDEERN Cc1ccnc(N2CCCC[C@H]2C=O)n1 ZINC000061860044 345964276 /nfs/dbraw/zinc/96/42/76/345964276.db2.gz CZQQVVQNEIWXLJ-JTQLQIEISA-N 0 0 205.261 1.343 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C=O ZINC000075824224 537929949 /nfs/dbraw/zinc/92/99/49/537929949.db2.gz PABLOPMZCFQFHB-HTQZYQBOSA-N 0 0 217.240 1.533 10 30 BDEERN C#CC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000210424337 537943157 /nfs/dbraw/zinc/94/31/57/537943157.db2.gz FGOMRBJADPNLSB-VIFPVBQESA-N 0 0 223.272 1.588 10 30 BDEERN CCNC(=NN)c1ccc(Br)cn1 ZINC000061871360 346170480 /nfs/dbraw/zinc/17/04/80/346170480.db2.gz MLJSFAOUMYEXRM-UHFFFAOYSA-N 0 0 243.108 1.074 10 30 BDEERN C#CC([O-])=C(C(F)(F)F)C(F)(F)F ZINC000236132700 346197489 /nfs/dbraw/zinc/19/74/89/346197489.db2.gz WQSVNCZEAVXTSL-UHFFFAOYSA-N 0 0 204.069 1.930 10 30 BDEERN Cc1cccc(C(=O)N(C)CCC#N)c1N ZINC000019833361 179004036 /nfs/dbraw/zinc/00/40/36/179004036.db2.gz GSRKNBDHHKBSQU-UHFFFAOYSA-N 0 0 217.272 1.563 10 30 BDEERN N#Cc1c(N)nsc1NCC(F)F ZINC000236371586 346231813 /nfs/dbraw/zinc/23/18/13/346231813.db2.gz KCZIHYJPRVZYOW-UHFFFAOYSA-N 0 0 204.205 1.274 10 30 BDEERN C=C[C@H](NN)c1ccoc1Br ZINC000236283943 346220565 /nfs/dbraw/zinc/22/05/65/346220565.db2.gz VHGNTCBHHSCAFQ-LURJTMIESA-N 0 0 217.066 1.733 10 30 BDEERN CC[C@@H](C)C[C@]1(C#N)CCS(=O)(=O)C1 ZINC000167435452 346246805 /nfs/dbraw/zinc/24/68/05/346246805.db2.gz TYXFPQAYGPHFGE-ZJUUUORDSA-N 0 0 215.318 1.751 10 30 BDEERN O=C(CCS)N1CCO[C@H]2CCC[C@@H]21 ZINC000236566932 346251430 /nfs/dbraw/zinc/25/14/30/346251430.db2.gz CLHQWOBRYRJNLG-IUCAKERBSA-N 0 0 215.318 1.086 10 30 BDEERN O=CCCn1cnc2sccc2c1=O ZINC000062542319 346278452 /nfs/dbraw/zinc/27/84/52/346278452.db2.gz NOFCUYSCBNMDFH-UHFFFAOYSA-N 0 0 208.242 1.047 10 30 BDEERN Cc1cccc(CC(=O)NC[C@H](C)/C(N)=N/O)c1 ZINC000054155332 179052771 /nfs/dbraw/zinc/05/27/71/179052771.db2.gz CKMBPPNHSSMGGD-JTQLQIEISA-N 0 0 249.314 1.036 10 30 BDEERN CS(=O)(=O)OCc1ccc(Cl)c(F)c1 ZINC000148872175 346504874 /nfs/dbraw/zinc/50/48/74/346504874.db2.gz BWERPJRZDJHNFY-UHFFFAOYSA-N 0 0 238.667 1.955 10 30 BDEERN CNC(=NN)c1c(F)cccc1Br ZINC000165054853 346637016 /nfs/dbraw/zinc/63/70/16/346637016.db2.gz KJWASBOETWNHIJ-UHFFFAOYSA-N 0 0 246.083 1.428 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@@H](C)O[C@H](C)C2)n1 ZINC000308167122 346712644 /nfs/dbraw/zinc/71/26/44/346712644.db2.gz KAUGUNKNPHVWDD-NXEZZACHSA-N 0 0 246.314 1.524 10 30 BDEERN Cc1cccc(OCCN2C[C@@H](C#N)CC2=O)c1 ZINC000041290517 179168587 /nfs/dbraw/zinc/16/85/87/179168587.db2.gz RCLJBHUMMIYOGY-GFCCVEGCSA-N 0 0 244.294 1.746 10 30 BDEERN COC(=O)C(=O)c1cn(C)c2ccc(C#N)cc12 ZINC000039171120 347182928 /nfs/dbraw/zinc/18/29/28/347182928.db2.gz PSBHJLYNCZGFBD-UHFFFAOYSA-N 0 0 242.234 1.406 10 30 BDEERN C#CC[NH2+]Cc1ccc(OC)c(OC)c1OC ZINC000019875354 347302823 /nfs/dbraw/zinc/30/28/23/347302823.db2.gz OVECXGVIENTLOS-UHFFFAOYSA-N 0 0 235.283 1.435 10 30 BDEERN C[C@H]1CCN(S(=O)(=O)CCC#N)C[C@@H](C)C1 ZINC000336268994 136746499 /nfs/dbraw/zinc/74/64/99/136746499.db2.gz DDMZQWAOQQMTFN-QWRGUYRKSA-N 0 0 244.360 1.598 10 30 BDEERN CC1(C)CCSCC1=NNC(N)=S ZINC000250818954 362822303 /nfs/dbraw/zinc/82/23/03/362822303.db2.gz YQPSNMYORIDMDO-UHFFFAOYSA-N 0 0 217.363 1.339 10 30 BDEERN N#Cc1cccc(C[C@H]2C[NH2+][C@@H](C(=O)[O-])C2)c1 ZINC000199481628 347434655 /nfs/dbraw/zinc/43/46/55/347434655.db2.gz MVEGCQJPRBWNLO-VXGBXAGGSA-N 0 0 230.267 1.163 10 30 BDEERN Cc1ccccc1C=NN1CN=NC1=S ZINC000000148928 179244803 /nfs/dbraw/zinc/24/48/03/179244803.db2.gz KNDOMGRGAVGGPS-SDQBBNPISA-N 0 0 218.285 1.757 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@H]1CCO[C@H]1C ZINC000149784990 347518179 /nfs/dbraw/zinc/51/81/79/347518179.db2.gz OEKLDSXKQDQDEM-UWVGGRQHSA-N 0 0 224.304 1.610 10 30 BDEERN N#Cc1cncc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000591458317 347664865 /nfs/dbraw/zinc/66/48/65/347664865.db2.gz LAMQBUDBJZXQBG-PSASIEDQSA-N 0 0 218.260 1.064 10 30 BDEERN Cc1ccccc1N(C)CC[C@H](N)C#N ZINC000062438442 179294685 /nfs/dbraw/zinc/29/46/85/179294685.db2.gz IGMMQCCPICARRN-NSHDSACASA-N 0 0 203.289 1.672 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@@H]3C[C@@H]32)CCOCC1 ZINC000592713708 347808789 /nfs/dbraw/zinc/80/87/89/347808789.db2.gz ZBWHDAJKXMBRKV-GRYCIOLGSA-N 0 0 248.326 1.612 10 30 BDEERN Cc1nc(C#N)sc1-c1cnn(C)c1 ZINC000669381086 537993771 /nfs/dbraw/zinc/99/37/71/537993771.db2.gz XUVXOYUFJNJWIG-UHFFFAOYSA-N 0 0 204.258 1.724 10 30 BDEERN COC(=O)[C@]1(C#N)C[C@@H]1c1ccccc1 ZINC000196648455 347964985 /nfs/dbraw/zinc/96/49/85/347964985.db2.gz CUDAVJMCZIAPOV-PWSUYJOCSA-N 0 0 201.225 1.857 10 30 BDEERN N#Cc1cccc(NC2CC(CO)C2)n1 ZINC000596570470 348579496 /nfs/dbraw/zinc/57/94/96/348579496.db2.gz YFQKJSRHJQLBCJ-UHFFFAOYSA-N 0 0 203.245 1.136 10 30 BDEERN Cc1cc(C)c(C#N)c(NC2CC(CO)C2)n1 ZINC000596567571 348580859 /nfs/dbraw/zinc/58/08/59/348580859.db2.gz IPOXYIINRVEROW-UHFFFAOYSA-N 0 0 231.299 1.753 10 30 BDEERN C[C@H]1C[C@H](O)CN(c2ccncc2C#N)C1 ZINC000401945001 348823058 /nfs/dbraw/zinc/82/30/58/348823058.db2.gz ISUBOALERKFDJU-ONGXEEELSA-N 0 0 217.272 1.160 10 30 BDEERN CC[C@@H](C#N)n1nc(N)nc1Br ZINC000725247196 538012168 /nfs/dbraw/zinc/01/21/68/538012168.db2.gz AUWNDVGFNWJKJT-BYPYZUCNSA-N 0 0 230.069 1.097 10 30 BDEERN COc1cccc(OC)c1[C@]1(C)O[C@H]1C#N ZINC000669384329 538015646 /nfs/dbraw/zinc/01/56/46/538015646.db2.gz TUBWYEIPJXRNKO-CMPLNLGQSA-N 0 0 219.240 1.841 10 30 BDEERN N#Cc1ccc(C(=O)NC2CC(CO)C2)cc1 ZINC000598531840 348990819 /nfs/dbraw/zinc/99/08/19/348990819.db2.gz XTJXVPUAIAGOKY-UHFFFAOYSA-N 0 0 230.267 1.059 10 30 BDEERN C=CC[C@@H](C)n1nc(N)nc1Br ZINC000725249399 538019624 /nfs/dbraw/zinc/01/96/24/538019624.db2.gz LMMJJJORKVMVJO-RXMQYKEDSA-N 0 0 231.097 1.760 10 30 BDEERN Cc1cnn(CCNc2nccc(C)c2C#N)c1 ZINC000230078396 179741626 /nfs/dbraw/zinc/74/16/26/179741626.db2.gz ZABXMJCEXPJANH-UHFFFAOYSA-N 0 0 241.298 1.879 10 30 BDEERN Cc1nccnc1CN[C@@H]1CCC[C@@H]1C#N ZINC000598675433 349020313 /nfs/dbraw/zinc/02/03/13/349020313.db2.gz ZSHOKBBBNXQTCR-GHMZBOCLSA-N 0 0 216.288 1.567 10 30 BDEERN Cc1cnn(Cc2ccc(C#CCCO)cc2)c1 ZINC000049619426 179744362 /nfs/dbraw/zinc/74/43/62/179744362.db2.gz NWFFTYCOKNYZQF-UHFFFAOYSA-N 0 0 240.306 1.974 10 30 BDEERN CC(=O)[C@@H]1C[C@H](C(=O)N[C@H](C)C#N)C1(C)C ZINC000130107482 490224003 /nfs/dbraw/zinc/22/40/03/490224003.db2.gz DFWLZJMODYWZHT-FKTZTGRPSA-N 0 0 222.288 1.266 10 30 BDEERN CCc1nn(C)cc1[C@@H]1CC(=O)C=CO1 ZINC000167947281 349421594 /nfs/dbraw/zinc/42/15/94/349421594.db2.gz JZKPCOQGNJWWKH-NSHDSACASA-N 0 0 206.245 1.527 10 30 BDEERN C#Cc1c(N)c(F)cc(C(=O)OC)c1F ZINC000217521764 350060048 /nfs/dbraw/zinc/06/00/48/350060048.db2.gz HXGZAGHHSAGKPK-UHFFFAOYSA-N 0 0 211.167 1.315 10 30 BDEERN O=CC[C@@H](O)c1ccc2ncccc2c1 ZINC000159385087 350089290 /nfs/dbraw/zinc/08/92/90/350089290.db2.gz XGRGGXGTNIWJBN-GFCCVEGCSA-N 0 0 201.225 1.857 10 30 BDEERN C[C@H](CC=O)CN1C(=O)c2ccccc2C1=O ZINC000038218917 350112560 /nfs/dbraw/zinc/11/25/60/350112560.db2.gz VPOWSQDGKZHBNZ-SECBINFHSA-N 0 0 231.251 1.508 10 30 BDEERN C[C@H](C#N)NC(=O)CCOc1cccc(F)c1 ZINC000604543722 350145120 /nfs/dbraw/zinc/14/51/20/350145120.db2.gz DSRJJZPBSCQSAP-SECBINFHSA-N 0 0 236.246 1.623 10 30 BDEERN C#C[C@@H](NC1=NCCO1)c1ccccc1 ZINC000068151869 350201339 /nfs/dbraw/zinc/20/13/39/350201339.db2.gz JCOXIPNAEJAANH-LLVKDONJSA-N 0 0 200.241 1.337 10 30 BDEERN Cc1nn(C)c(OC2CCOCC2)c1C#N ZINC000104322006 180360362 /nfs/dbraw/zinc/36/03/62/180360362.db2.gz PKRWPNGTTUCZHU-UHFFFAOYSA-N 0 0 221.260 1.158 10 30 BDEERN CCOC(=O)CCc1ccc(C#N)c(O)c1 ZINC000033975603 350468252 /nfs/dbraw/zinc/46/82/52/350468252.db2.gz GCILJQRRDBBUBX-UHFFFAOYSA-N 0 0 219.240 1.760 10 30 BDEERN Cc1nn(C[C@@](C)(N)C#N)c(C)c1Cl ZINC000050587950 180391068 /nfs/dbraw/zinc/39/10/68/180391068.db2.gz FYFOYFLLZJXXSD-VIFPVBQESA-N 0 0 212.684 1.394 10 30 BDEERN C=CCCS(=O)(=O)NC1(C(F)F)CC1 ZINC000336974544 350540303 /nfs/dbraw/zinc/54/03/03/350540303.db2.gz UFAWOQURORQMLJ-UHFFFAOYSA-N 0 0 225.260 1.280 10 30 BDEERN O=[S@](C[C@H]1CO1)c1ccc(F)cc1F ZINC000228457330 350543537 /nfs/dbraw/zinc/54/35/37/350543537.db2.gz IYWDVPADROHRAS-NXSYQRQQSA-N 0 0 218.224 1.471 10 30 BDEERN O=[S@@](C[C@H]1CO1)c1ccc(F)cc1F ZINC000228457325 350543887 /nfs/dbraw/zinc/54/38/87/350543887.db2.gz IYWDVPADROHRAS-UOWDBTKRSA-N 0 0 218.224 1.471 10 30 BDEERN CC1N=NC(=S)N1N=Cc1ccncc1 ZINC000033289511 180437766 /nfs/dbraw/zinc/43/77/66/180437766.db2.gz HULGOPLMMHSATQ-WDZFZDKYSA-N 0 0 219.273 1.152 10 30 BDEERN CC1CC(C#N)(C(=O)NC[C@@H]2CCC[C@@H]2O)C1 ZINC000122334340 362979461 /nfs/dbraw/zinc/97/94/61/362979461.db2.gz JTMAZEQVHKLIKO-ZRZGDYATSA-N 0 0 236.315 1.203 10 30 BDEERN Cc1cnc(N2CCCC[C@@H]2C=O)nc1 ZINC000063049371 350813487 /nfs/dbraw/zinc/81/34/87/350813487.db2.gz NBZMEIBVGRVMFY-SNVBAGLBSA-N 0 0 205.261 1.343 10 30 BDEERN CCCCCCCC(=O)NC[C@H](C)/C(N)=N/O ZINC000103660505 168647822 /nfs/dbraw/zinc/64/78/22/168647822.db2.gz CAIXEIXMJIFVJY-JTQLQIEISA-N 0 0 243.351 1.846 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCc1cocn1 ZINC000397723730 350965727 /nfs/dbraw/zinc/96/57/27/350965727.db2.gz LOMKFLNVQQEACO-KOLCDFICSA-N 0 0 205.261 1.847 10 30 BDEERN COC[C@@H]1C[C@@H](OC)CN1c1ccc(C#N)cc1 ZINC000343678208 350988468 /nfs/dbraw/zinc/98/84/68/350988468.db2.gz CPOVLYATCISPOO-UONOGXRCSA-N 0 0 246.310 1.798 10 30 BDEERN N#Cc1cccc(C2CCN(C(N)=O)CC2)c1 ZINC000616621067 350948380 /nfs/dbraw/zinc/94/83/80/350948380.db2.gz WPWKUFSOAUDZKB-UHFFFAOYSA-N 0 0 229.283 1.816 10 30 BDEERN Cc1nccn1CC(=O)C1=CCCCO1 ZINC000306789383 351039440 /nfs/dbraw/zinc/03/94/40/351039440.db2.gz SYBRWZACMHDHQV-UHFFFAOYSA-N 0 0 206.245 1.455 10 30 BDEERN N#C[C@@H](CO)c1nccc2sccc21 ZINC000063064298 351046423 /nfs/dbraw/zinc/04/64/23/351046423.db2.gz YEMJYMMHMXTMKS-ZETCQYMHSA-N 0 0 204.254 1.896 10 30 BDEERN C[S@@](=O)Nc1ccc(OCC#N)cc1 ZINC000306806918 351059274 /nfs/dbraw/zinc/05/92/74/351059274.db2.gz LGNZNGOANTVFIH-CQSZACIVSA-N 0 0 210.258 1.294 10 30 BDEERN C#CCNc1ccncc1Br ZINC000159839498 351011282 /nfs/dbraw/zinc/01/12/82/351011282.db2.gz NALXVHWTTWTGHU-UHFFFAOYSA-N 0 0 211.062 1.889 10 30 BDEERN CC1(C)CC(NC(=O)C#CBr)C1 ZINC000306773235 351013580 /nfs/dbraw/zinc/01/35/80/351013580.db2.gz UHAPTVIYDUBHBH-UHFFFAOYSA-N 0 0 230.105 1.647 10 30 BDEERN Cc1sc(C(=O)O[C@H](C)C#N)cc1N ZINC000043519161 180557087 /nfs/dbraw/zinc/55/70/87/180557087.db2.gz ODSVPDQXNDJNQE-RXMQYKEDSA-N 0 0 210.258 1.708 10 30 BDEERN N#Cc1cccc([C@H]2CN(C(N)=O)CCCO2)c1 ZINC000616654638 351196766 /nfs/dbraw/zinc/19/67/66/351196766.db2.gz KONPDRITILMLNK-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN CC(=O)N1CCOCC[C@@H]1c1cccc(C#N)c1 ZINC000616657051 351197226 /nfs/dbraw/zinc/19/72/26/351197226.db2.gz HOFLPSKANKPHRG-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN C=C(Br)CNc1ccc(N)cn1 ZINC000168182819 351335445 /nfs/dbraw/zinc/33/54/45/351335445.db2.gz KEIWGKKGDUPUHT-UHFFFAOYSA-N 0 0 228.093 1.984 10 30 BDEERN N/C(=N/O)Nc1cc(F)ccc1Cl ZINC000231835173 351400222 /nfs/dbraw/zinc/40/02/22/351400222.db2.gz XJKXSDRUJNDBSQ-UHFFFAOYSA-N 0 0 203.604 1.595 10 30 BDEERN N/C(CCCOCCCc1ccncc1)=N\O ZINC000034958566 351363922 /nfs/dbraw/zinc/36/39/22/351363922.db2.gz QHDUDJUOVIPHDQ-UHFFFAOYSA-N 0 0 237.303 1.557 10 30 BDEERN C[C@H]1CC[C@@](C=O)(Cc2ncnn2C)C1 ZINC000307036475 351438198 /nfs/dbraw/zinc/43/81/98/351438198.db2.gz XIRXWNINCIBDJI-ONGXEEELSA-N 0 0 207.277 1.363 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCc1ccno1 ZINC000231894611 351441582 /nfs/dbraw/zinc/44/15/82/351441582.db2.gz YVUVVLVAEZSPBZ-MWLCHTKSSA-N 0 0 205.261 1.847 10 30 BDEERN C[C@H]1CCC[C@H]1Nc1nccc(C#N)n1 ZINC000231901431 351454412 /nfs/dbraw/zinc/45/44/12/351454412.db2.gz RCPDNYBHQRUPPH-WCBMZHEXSA-N 0 0 202.261 1.949 10 30 BDEERN O=CC[C@@]1(O)CC[N@H+](Cc2ccccc2)C1 ZINC000307058207 351454998 /nfs/dbraw/zinc/45/49/98/351454998.db2.gz LXZVPLQGBHHYHS-ZDUSSCGKSA-N 0 0 219.284 1.212 10 30 BDEERN C#CC(=O)NCc1cc(Br)c[nH]1 ZINC000307007798 351415404 /nfs/dbraw/zinc/41/54/04/351415404.db2.gz GYQQJCBRPUNFFI-UHFFFAOYSA-N 0 0 227.061 1.027 10 30 BDEERN COc1cncc(C(F)(F)F)c1C#N ZINC000307012616 351420169 /nfs/dbraw/zinc/42/01/69/351420169.db2.gz MQJNOYAZQUHJKM-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN C#CC(=O)NCc1cc(Br)cn1C ZINC000307018190 351423703 /nfs/dbraw/zinc/42/37/03/351423703.db2.gz QRORQHGAESSSBR-UHFFFAOYSA-N 0 0 241.088 1.037 10 30 BDEERN Cc1cc(C#N)nc(I)n1 ZINC000231940950 351475444 /nfs/dbraw/zinc/47/54/44/351475444.db2.gz YMDSSKOLOHUTGU-UHFFFAOYSA-N 0 0 245.023 1.261 10 30 BDEERN C#CCNc1nc(C)ncc1Br ZINC000307161965 351526492 /nfs/dbraw/zinc/52/64/92/351526492.db2.gz XXRCMZPOFMFCCY-UHFFFAOYSA-N 0 0 226.077 1.593 10 30 BDEERN CC1(C[C@@]2(C=O)CCS(=O)(=O)C2)CCC1 ZINC000307164761 351530908 /nfs/dbraw/zinc/53/09/08/351530908.db2.gz HLKKQWVLHGDURX-LLVKDONJSA-N 0 0 230.329 1.571 10 30 BDEERN Brc1ccnc(N=NC2COC2)c1 ZINC000307198440 351599818 /nfs/dbraw/zinc/59/98/18/351599818.db2.gz XTWZIWSNESGWCP-UHFFFAOYSA-N 0 0 242.076 1.642 10 30 BDEERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)C1=COCC1 ZINC000307242782 351747875 /nfs/dbraw/zinc/74/78/75/351747875.db2.gz JNOZJBOBNAPXAC-PKIKSRDPSA-N 0 0 210.273 1.919 10 30 BDEERN C[C@H](S)C(=O)N1C[C@@H](C)CC1(C)C ZINC000307248263 351756898 /nfs/dbraw/zinc/75/68/98/351756898.db2.gz FADINQFKFODFII-YUMQZZPRSA-N 0 0 201.335 1.952 10 30 BDEERN N#Cc1c(N)nsc1NCCCF ZINC000307261159 351803640 /nfs/dbraw/zinc/80/36/40/351803640.db2.gz USGWYNFRMVOOPS-UHFFFAOYSA-N 0 0 200.242 1.368 10 30 BDEERN Cn1cc([C@@H](C#N)NC2CCCCC2)cn1 ZINC000037969505 180664174 /nfs/dbraw/zinc/66/41/74/180664174.db2.gz YCSSGSLFGOMUGJ-GFCCVEGCSA-N 0 0 218.304 1.907 10 30 BDEERN Cc1cc(N2CC[C@@H](O)[C@@H](C)C2)c(C#N)c(C)n1 ZINC000230628694 352176231 /nfs/dbraw/zinc/17/62/31/352176231.db2.gz NMRMZFDRIYNOTG-LKFCYVNXSA-N 0 0 245.326 1.777 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CCCC1(F)F ZINC000307372709 352470685 /nfs/dbraw/zinc/47/06/85/352470685.db2.gz RFAZMBJDLIIDHN-PHDIDXHHSA-N 0 0 209.261 1.609 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)C#CBr)[C@H]1C ZINC000307464752 352614727 /nfs/dbraw/zinc/61/47/27/352614727.db2.gz HIMGOFBGEYEYEC-HRDYMLBCSA-N 0 0 244.132 1.893 10 30 BDEERN O=C(C#CBr)N[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000307534902 352641967 /nfs/dbraw/zinc/64/19/67/352641967.db2.gz JNLDOWICHWBQJX-MBTKJCJQSA-N 0 0 242.116 1.647 10 30 BDEERN N#C[C@]1(N2CCCCC2)COc2cc(O)ccc21 ZINC000037356767 187769351 /nfs/dbraw/zinc/76/93/51/187769351.db2.gz ORQQWVKAECDXOP-AWEZNQCLSA-N 0 0 244.294 1.989 10 30 BDEERN CC(C)CN[C@@H](C#N)c1ccc(O)c(O)c1 ZINC000037939097 187772125 /nfs/dbraw/zinc/77/21/25/187772125.db2.gz MZOKUMUTRRAMNT-JTQLQIEISA-N 0 0 220.272 1.908 10 30 BDEERN CC#CCOc1cc(OC(C)C)ncn1 ZINC000045817405 352669791 /nfs/dbraw/zinc/66/97/91/352669791.db2.gz CKYAVRBLDZAIQL-UHFFFAOYSA-N 0 0 206.245 1.666 10 30 BDEERN CNc1cccc(C(=O)N(C)C[C@H](C)C#N)n1 ZINC000051071367 187781408 /nfs/dbraw/zinc/78/14/08/187781408.db2.gz SPIZOAMMNGGROS-SECBINFHSA-N 0 0 232.287 1.355 10 30 BDEERN COc1ccc(C[C@@](C)(C#N)NCCO)cc1 ZINC000071169700 187786919 /nfs/dbraw/zinc/78/69/19/187786919.db2.gz YISODOLZOXMRKX-ZDUSSCGKSA-N 0 0 234.299 1.102 10 30 BDEERN C#CCON[C@H]1CSc2ccccc21 ZINC000307620242 352680711 /nfs/dbraw/zinc/68/07/11/352680711.db2.gz AVLKVZROKKWGAP-JTQLQIEISA-N 0 0 205.282 1.988 10 30 BDEERN N#Cc1nc(F)ccc1I ZINC000307647733 352737064 /nfs/dbraw/zinc/73/70/64/352737064.db2.gz FNJRSUUHEWDRQH-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN Cn1cnnc1CN[C@@H](CC#N)c1ccccc1 ZINC000055019055 180794828 /nfs/dbraw/zinc/79/48/28/180794828.db2.gz KTXRGZZCZHSGQJ-LBPRGKRZSA-N 0 0 241.298 1.560 10 30 BDEERN Cc1nn(C)c(CS)c1Br ZINC000306410713 353010343 /nfs/dbraw/zinc/01/03/43/353010343.db2.gz SLPKKSZDKKQXIX-UHFFFAOYSA-N 0 0 221.123 1.921 10 30 BDEERN O=C(C#CBr)N1CC=CCC1 ZINC000307715142 353106905 /nfs/dbraw/zinc/10/69/05/353106905.db2.gz GYDLCFDHJZHPMA-UHFFFAOYSA-N 0 0 214.062 1.131 10 30 BDEERN C[C@H](N/C(N)=N/O)c1ccc(Cl)s1 ZINC000052834155 353109152 /nfs/dbraw/zinc/10/91/52/353109152.db2.gz VOXVLPVMAYVNOI-BYPYZUCNSA-N 0 0 219.697 1.756 10 30 BDEERN O=C[C@@H]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000536952887 323959894 /nfs/dbraw/zinc/95/98/94/323959894.db2.gz HTWRVXBCFHDCMK-MRVPVSSYSA-N 0 0 205.213 1.899 10 30 BDEERN CN(C)c1cccc(Cl)c1/C(N)=N/O ZINC000052904147 353132007 /nfs/dbraw/zinc/13/20/07/353132007.db2.gz WEODEOZXTMSWMG-UHFFFAOYSA-N 0 0 213.668 1.501 10 30 BDEERN CC#CC[C@H](NN)c1ncccc1Cl ZINC000232566521 353134601 /nfs/dbraw/zinc/13/46/01/353134601.db2.gz WFWUXELSPITDIJ-VIFPVBQESA-N 0 0 209.680 1.653 10 30 BDEERN CC(C)[C@H]1CCO[C@H]1C(=O)N1CC(C)(C#N)C1 ZINC000329321039 535202635 /nfs/dbraw/zinc/20/26/35/535202635.db2.gz JBTYMOCTFVGXKF-GHMZBOCLSA-N 0 0 236.315 1.420 10 30 BDEERN CCCCCNC(=O)c1ccccc1C#CCO ZINC000037567189 168714225 /nfs/dbraw/zinc/71/42/25/168714225.db2.gz AGPUBOACCJHCIW-UHFFFAOYSA-N 0 0 245.322 1.950 10 30 BDEERN N#Cc1ccc(CNC(=O)CS)cc1 ZINC000059242647 353258762 /nfs/dbraw/zinc/25/87/62/353258762.db2.gz AODLQRQTTWATQJ-UHFFFAOYSA-N 0 0 206.270 1.104 10 30 BDEERN C=CCSCCNC(=O)N[C@H]1C[C@H]1C ZINC000075981034 353329515 /nfs/dbraw/zinc/32/95/15/353329515.db2.gz GTTWIBMHUPLGAO-BDAKNGLRSA-N 0 0 214.334 1.613 10 30 BDEERN C#CCOc1ccc(C(=O)N[C@H]2C[C@@H]2C)cc1 ZINC000163441989 353351990 /nfs/dbraw/zinc/35/19/90/353351990.db2.gz WAEVJUDVMYAVJP-GWCFXTLKSA-N 0 0 229.279 1.837 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CCC[C@@H]1C ZINC000232777819 353393571 /nfs/dbraw/zinc/39/35/71/353393571.db2.gz NUOHAVBUFYXUOK-IUCAKERBSA-N 0 0 201.335 1.952 10 30 BDEERN C#CCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000192052433 353533644 /nfs/dbraw/zinc/53/36/44/353533644.db2.gz QDGFUAXKRNKQHQ-GHMZBOCLSA-N 0 0 209.289 1.426 10 30 BDEERN C#CCCCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000192163916 353546292 /nfs/dbraw/zinc/54/62/92/353546292.db2.gz BJDHVGYTDPVLEX-GHMZBOCLSA-N 0 0 209.289 1.474 10 30 BDEERN CC(=O)N(C)Cc1ccc(C#CCCO)cc1 ZINC000042325125 188476409 /nfs/dbraw/zinc/47/64/09/188476409.db2.gz CCSPKRAYKDFWOK-UHFFFAOYSA-N 0 0 231.295 1.399 10 30 BDEERN CC(C)N(CC(N)=O)c1ccc(C#N)cc1 ZINC000042438882 188476506 /nfs/dbraw/zinc/47/65/06/188476506.db2.gz MCAYSTYGVVIAIF-UHFFFAOYSA-N 0 0 217.272 1.258 10 30 BDEERN COc1cccc(C(C)=NNC(N)=S)c1 ZINC000252447449 363252193 /nfs/dbraw/zinc/25/21/93/363252193.db2.gz KSFGISBKYIAEAI-UHFFFAOYSA-N 0 0 223.301 1.252 10 30 BDEERN C/C=C/COc1nnc(C)c(C)c1C#N ZINC000051173733 188513425 /nfs/dbraw/zinc/51/34/25/188513425.db2.gz HGPBTAXNLKJKNB-SNAWJCMRSA-N 0 0 203.245 1.920 10 30 BDEERN C#CCSCCNC(=O)N[C@@H](C)C(C)C ZINC000153475451 188509597 /nfs/dbraw/zinc/50/95/97/188509597.db2.gz IFTBMBIGBVLPSX-JTQLQIEISA-N 0 0 228.361 1.697 10 30 BDEERN N#CC1(NCc2ccccc2)CCOCC1 ZINC000037939484 181030783 /nfs/dbraw/zinc/03/07/83/181030783.db2.gz FXJLYEQHDDVRMS-UHFFFAOYSA-N 0 0 216.284 1.849 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@H]1CCCn2ncnc21 ZINC000185993948 353862160 /nfs/dbraw/zinc/86/21/60/353862160.db2.gz KRCQTJCDSYVWNO-JTQLQIEISA-N 0 0 246.314 1.279 10 30 BDEERN C#C[C@@H](C)NC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000186082579 353870364 /nfs/dbraw/zinc/87/03/64/353870364.db2.gz MPEZZVPTXHCUEZ-ZYHUDNBSSA-N 0 0 246.314 1.288 10 30 BDEERN N#CCCN(CC(=O)NC1CCCCC1)C1CC1 ZINC000042549291 181037372 /nfs/dbraw/zinc/03/73/72/181037372.db2.gz MXASNYDBRJABPK-UHFFFAOYSA-N 0 0 249.358 1.813 10 30 BDEERN N#CCCN(Cc1cccnc1C#N)C1CC1 ZINC000061659132 181037576 /nfs/dbraw/zinc/03/75/76/181037576.db2.gz GXYVNYIJRDVZKZ-UHFFFAOYSA-N 0 0 226.283 1.831 10 30 BDEERN N#CCNC(=O)COc1cccc2c1NCCC2 ZINC000038056261 181042751 /nfs/dbraw/zinc/04/27/51/181042751.db2.gz HAMRJONDHBWNKT-UHFFFAOYSA-N 0 0 245.282 1.063 10 30 BDEERN N#CCS(=O)(=O)Cc1cccc(F)c1 ZINC000058255125 181043923 /nfs/dbraw/zinc/04/39/23/181043923.db2.gz ZELGHCXPFFGKCJ-UHFFFAOYSA-N 0 0 213.233 1.264 10 30 BDEERN N#CCS(=O)(=O)Cc1ccccc1Cl ZINC000058254930 181044025 /nfs/dbraw/zinc/04/40/25/181044025.db2.gz CSVLBVASFRVBOE-UHFFFAOYSA-N 0 0 229.688 1.778 10 30 BDEERN N#Cc1cccc(-n2nnc3cccnc32)c1 ZINC000082289264 188532566 /nfs/dbraw/zinc/53/25/66/188532566.db2.gz XDCGEPAVXPLJRX-UHFFFAOYSA-N 0 0 221.223 1.687 10 30 BDEERN N#C[C@@H](C(=O)NCc1cn[nH]c1)c1ccccc1 ZINC000061615080 181054814 /nfs/dbraw/zinc/05/48/14/181054814.db2.gz PQCOQJJYURUYPW-GFCCVEGCSA-N 0 0 240.266 1.333 10 30 BDEERN N#Cc1ccc(Cl)cc1-n1cnc(N)n1 ZINC000062786352 188541489 /nfs/dbraw/zinc/54/14/89/188541489.db2.gz SSMNRIQUMJOWPI-UHFFFAOYSA-N 0 0 219.635 1.375 10 30 BDEERN N#C[C@@H](N)CSc1ncnc2ccccc21 ZINC000045366349 181056305 /nfs/dbraw/zinc/05/63/05/181056305.db2.gz JIXFPCDSWQLQNR-MRVPVSSYSA-N 0 0 230.296 1.573 10 30 BDEERN N#C[C@H](N)CCOc1ccc2c(c1)OCO2 ZINC000019666718 181065033 /nfs/dbraw/zinc/06/50/33/181065033.db2.gz IDILWMVZDBAHEX-MRVPVSSYSA-N 0 0 220.228 1.035 10 30 BDEERN N#C[C@H](NCCO)c1ccc(Cl)cc1 ZINC000020174101 181065563 /nfs/dbraw/zinc/06/55/63/181065563.db2.gz BIEMSAURPBQWIF-JTQLQIEISA-N 0 0 210.664 1.487 10 30 BDEERN N#C[C@H](NCc1cccs1)[C@@H]1CCOC1 ZINC000037939603 181065666 /nfs/dbraw/zinc/06/56/66/181065666.db2.gz CMAYTXGRQCQWOW-KOLCDFICSA-N 0 0 222.313 1.766 10 30 BDEERN N#C[C@H](NCC1CC1)c1cccc(O)c1 ZINC000037946865 181066283 /nfs/dbraw/zinc/06/62/83/181066283.db2.gz MCUWLSZNGJFGBN-LBPRGKRZSA-N 0 0 202.257 1.956 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)Cc1ccc(F)cc1 ZINC000057520153 181058663 /nfs/dbraw/zinc/05/86/63/181058663.db2.gz CDDTZORGHQNNNO-LBPRGKRZSA-N 0 0 232.258 1.883 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cncnc1 ZINC000061892629 181060171 /nfs/dbraw/zinc/06/01/71/181060171.db2.gz FFCKPBJVPHPROO-QWRGUYRKSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1csc(N)n1 ZINC000061890409 181060236 /nfs/dbraw/zinc/06/02/36/181060236.db2.gz LVGFJNORUGQXQM-BQBZGAKWSA-N 0 0 236.300 1.147 10 30 BDEERN N#C[C@@H]1CCC[C@H]1Sc1nc(N)cc(=O)[nH]1 ZINC000041027202 181061005 /nfs/dbraw/zinc/06/10/05/181061005.db2.gz TZRVGRDJDARGFR-NKWVEPMBSA-N 0 0 236.300 1.136 10 30 BDEERN N#C[C@@](N)(Cn1ccnc1)c1ccccc1 ZINC000045183617 181061817 /nfs/dbraw/zinc/06/18/17/181061817.db2.gz WMZBFYVJKUWWNF-GFCCVEGCSA-N 0 0 212.256 1.261 10 30 BDEERN N#Cc1c(F)c(C#N)c(C#N)c(F)c1C#N ZINC000039201384 181075367 /nfs/dbraw/zinc/07/53/67/181075367.db2.gz AUXSWHSSKIZNCI-UHFFFAOYSA-N 0 0 214.134 1.452 10 30 BDEERN C=C1SC(=NC(=O)OCC)N[C@H]1C ZINC000039123769 188574540 /nfs/dbraw/zinc/57/45/40/188574540.db2.gz METDHBRKVNVWOH-YFKPBYRVSA-N 0 0 200.263 1.738 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cc(C2CC2)on1 ZINC000334570818 354098521 /nfs/dbraw/zinc/09/85/21/354098521.db2.gz VCRJDXZQCTTXBR-VHSXEESVSA-N 0 0 245.282 1.974 10 30 BDEERN N#C[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 ZINC000057534467 181068433 /nfs/dbraw/zinc/06/84/33/181068433.db2.gz TYUCMDBFZZHPLR-SNVBAGLBSA-N 0 0 244.250 1.543 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CCOCC1 ZINC000061888555 181068474 /nfs/dbraw/zinc/06/84/74/181068474.db2.gz UTHSMPLFVSFEOH-GHMZBOCLSA-N 0 0 222.288 1.221 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CCCC1 ZINC000061889175 181068593 /nfs/dbraw/zinc/06/85/93/181068593.db2.gz OFSYQTQUDLYIRG-GHMZBOCLSA-N 0 0 206.289 1.985 10 30 BDEERN N#C[C@H]1CCC[C@H]1Sc1nc(N)cc(N)[nH+]1 ZINC000041023647 181069555 /nfs/dbraw/zinc/06/95/55/181069555.db2.gz FGLLNEWSARFUBY-RNFRBKRXSA-N 0 0 235.316 1.425 10 30 BDEERN N#Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)c[nH]1 ZINC000181307384 181083548 /nfs/dbraw/zinc/08/35/48/181083548.db2.gz SDBKCFZFQCWCOU-BXKDBHETSA-N 0 0 247.298 1.167 10 30 BDEERN N#Cc1cc(N)ccc1NC[C@@H]1CCOC1 ZINC000061146635 181089103 /nfs/dbraw/zinc/08/91/03/181089103.db2.gz BZKRHCNJCOJMDU-VIFPVBQESA-N 0 0 217.272 1.589 10 30 BDEERN N#Cc1cc(N)c(Br)s1 ZINC000082381368 181089481 /nfs/dbraw/zinc/08/94/81/181089481.db2.gz LPMRWEAQLOVUGK-UHFFFAOYSA-N 0 0 203.064 1.964 10 30 BDEERN N#Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 ZINC000051989278 181101212 /nfs/dbraw/zinc/10/12/12/181101212.db2.gz PNFNLAFCUBSUIU-OLZOCXBDSA-N 0 0 244.294 1.592 10 30 BDEERN N#Cc1ccc(NCC[C@@H]2CCCO2)nn1 ZINC000301907829 181121669 /nfs/dbraw/zinc/12/16/69/181121669.db2.gz DXVNNTANVYOXKQ-JTQLQIEISA-N 0 0 218.260 1.329 10 30 BDEERN N#Cc1ccc(I)cc1O ZINC000079019720 181113910 /nfs/dbraw/zinc/11/39/10/181113910.db2.gz VKWSFVVZUIVQMU-UHFFFAOYSA-N 0 0 245.019 1.868 10 30 BDEERN N#Cc1ccc(NCc2nc[nH]n2)c(F)c1 ZINC000037920025 181124473 /nfs/dbraw/zinc/12/44/73/181124473.db2.gz YRSQVTAFYCVYNZ-UHFFFAOYSA-N 0 0 217.207 1.428 10 30 BDEERN N#Cc1ccc(Sc2nc[nH]n2)nc1 ZINC000019846575 181130588 /nfs/dbraw/zinc/13/05/88/181130588.db2.gz NOSOXPUCWYFGGJ-UHFFFAOYSA-N 0 0 203.230 1.223 10 30 BDEERN N#Cc1ccc([C@H](C#N)NC[C@H]2CCCO2)cc1 ZINC000037940051 181130612 /nfs/dbraw/zinc/13/06/12/181130612.db2.gz JZRGJIBCDAIYHO-KGLIPLIRSA-N 0 0 241.294 1.892 10 30 BDEERN N#Cc1ccc([C@H]2NC(=O)[C@@H]3CCCCN32)s1 ZINC000176444977 181131237 /nfs/dbraw/zinc/13/12/37/181131237.db2.gz BNLLGSWOKUXCMU-ONGXEEELSA-N 0 0 247.323 1.603 10 30 BDEERN N#Cc1ccccc1Cn1cccc(N)c1=O ZINC000050445448 181146515 /nfs/dbraw/zinc/14/65/15/181146515.db2.gz KBDIKWITBQKRBY-UHFFFAOYSA-N 0 0 225.251 1.350 10 30 BDEERN N#Cc1ccccc1Nc1ncc(N)cn1 ZINC000040455508 181149439 /nfs/dbraw/zinc/14/94/39/181149439.db2.gz NELJSSAVXXNBDG-UHFFFAOYSA-N 0 0 211.228 1.674 10 30 BDEERN N#Cc1ccnc(OC[C@@H]2CCCO2)c1 ZINC000019518012 181157906 /nfs/dbraw/zinc/15/79/06/181157906.db2.gz XBDQMECCSUGXGQ-JTQLQIEISA-N 0 0 204.229 1.511 10 30 BDEERN N#Cc1n[nH]c2[nH]c(=S)[nH]c(=S)c12 ZINC000017142111 181167230 /nfs/dbraw/zinc/16/72/30/181167230.db2.gz KTUIKKFPHKAFEE-UHFFFAOYSA-N 0 0 209.259 1.176 10 30 BDEERN N#Cc1nn(Cc2ccccc2)c2c1CNCC2 ZINC000082813584 181177521 /nfs/dbraw/zinc/17/75/21/181177521.db2.gz DCSOCUSWMXLVPG-UHFFFAOYSA-N 0 0 238.294 1.449 10 30 BDEERN N#Cc1sc(C(N)=O)c2c1CCCC2 ZINC000000111467 181177682 /nfs/dbraw/zinc/17/76/82/181177682.db2.gz LQPALUCKRSVKKX-UHFFFAOYSA-N 0 0 206.270 1.597 10 30 BDEERN N#Cc1nnc2sc3ccccc3n12 ZINC000075847220 181177739 /nfs/dbraw/zinc/17/77/39/181177739.db2.gz OQNMVAZKJLLILT-UHFFFAOYSA-N 0 0 200.226 1.816 10 30 BDEERN N/C(=N/O)c1cccnc1OCc1cccs1 ZINC000049585621 181179420 /nfs/dbraw/zinc/17/94/20/181179420.db2.gz JPQNAAWGZWWQFM-UHFFFAOYSA-N 0 0 249.295 1.817 10 30 BDEERN N/C(CCN(C(=O)C1CCCC1)C1CC1)=N/O ZINC000042547337 181182526 /nfs/dbraw/zinc/18/25/26/181182526.db2.gz DBBOWDVGASAYPO-UHFFFAOYSA-N 0 0 239.319 1.304 10 30 BDEERN N/C(CC(=O)Nc1ccc(F)c(F)c1)=N\O ZINC000036929766 181182741 /nfs/dbraw/zinc/18/27/41/181182741.db2.gz LXDQHLNHAJFSOE-UHFFFAOYSA-N 0 0 229.186 1.040 10 30 BDEERN N/C(CC[N@H+](CCc1ccncc1)C1CC1)=N/O ZINC000042546214 181183110 /nfs/dbraw/zinc/18/31/10/181183110.db2.gz RMVJJILGFBOFRX-UHFFFAOYSA-N 0 0 248.330 1.225 10 30 BDEERN N#Cc1cc(C(N)=O)cc(C(F)(F)F)c1 ZINC000168426601 355806513 /nfs/dbraw/zinc/80/65/13/355806513.db2.gz PUADKMDAEVEKAQ-UHFFFAOYSA-N 0 0 214.146 1.676 10 30 BDEERN C#CC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000035175973 355864528 /nfs/dbraw/zinc/86/45/28/355864528.db2.gz ZACNCTXIGYCDRR-UHFFFAOYSA-N 0 0 203.197 1.045 10 30 BDEERN Cc1cc(NCC[C@@H](C)O)c(C#N)c(C)n1 ZINC000087975124 356382416 /nfs/dbraw/zinc/38/24/16/356382416.db2.gz PVQKMTUCQMOTBR-SECBINFHSA-N 0 0 219.288 1.753 10 30 BDEERN CCOC(C)(C)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000384156953 356414664 /nfs/dbraw/zinc/41/46/64/356414664.db2.gz UZXPDFPDMMJEJC-VHSXEESVSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)O1 ZINC000130608388 363498519 /nfs/dbraw/zinc/49/85/19/363498519.db2.gz KCDAYZDBRLVQAC-GWOFURMSSA-N 0 0 222.288 1.362 10 30 BDEERN COc1ccc2c(c1)C(=O)O[C@H](C#N)C2 ZINC000125253118 538467778 /nfs/dbraw/zinc/46/77/78/538467778.db2.gz SCVMZWGQOLERPE-VIFPVBQESA-N 0 0 203.197 1.300 10 30 BDEERN CC(C)(C)NS(=O)(=O)C1([C@H]2CO2)CCC1 ZINC000675050823 538472890 /nfs/dbraw/zinc/47/28/90/538472890.db2.gz PBHUKTALFZTRFA-MRVPVSSYSA-N 0 0 233.333 1.026 10 30 BDEERN COc1ccc(F)c2[nH]c(=O)c(C#N)cc12 ZINC000675067740 538495011 /nfs/dbraw/zinc/49/50/11/538495011.db2.gz MQPRGVHINPOBBI-UHFFFAOYSA-N 0 0 218.187 1.960 10 30 BDEERN Cc1cc([N+](=O)[O-])c2ncc(C#N)n2c1 ZINC000675074130 538506833 /nfs/dbraw/zinc/50/68/33/538506833.db2.gz YBIZSZCPKWZMKI-UHFFFAOYSA-N 0 0 202.173 1.423 10 30 BDEERN N#Cc1nccnc1N1C[C@@H]2CCC[C@H]21 ZINC000609964208 356667888 /nfs/dbraw/zinc/66/78/88/356667888.db2.gz MLYPELPOGITWJS-WCBMZHEXSA-N 0 0 200.245 1.337 10 30 BDEERN COC(=O)C#Cc1ccc(N)c(C)c1C ZINC000675078223 538514640 /nfs/dbraw/zinc/51/46/40/538514640.db2.gz CHVSJIVJRRFHJX-UHFFFAOYSA-N 0 0 203.241 1.410 10 30 BDEERN CCOC(=O)C#Cc1cc(O)ccc1OC ZINC000675078646 538516635 /nfs/dbraw/zinc/51/66/35/538516635.db2.gz HXTOXPOZJZLKGO-UHFFFAOYSA-N 0 0 220.224 1.315 10 30 BDEERN CCOC(=O)C#Cc1ccc(OC)cc1N ZINC000675079172 538517224 /nfs/dbraw/zinc/51/72/24/538517224.db2.gz QQXWINPIGAVFFI-UHFFFAOYSA-N 0 0 219.240 1.192 10 30 BDEERN CC[C@]1(COC)O[C@@]1(C(=O)OC)C(C)C ZINC000086182530 538550698 /nfs/dbraw/zinc/55/06/98/538550698.db2.gz BTAHGEVKYSNHKT-GHMZBOCLSA-N 0 0 216.277 1.380 10 30 BDEERN CC(C)(C#N)CCn1ccc(=O)c(N)c1 ZINC000133166039 538603328 /nfs/dbraw/zinc/60/33/28/538603328.db2.gz AFZHLIGVYBTPMQ-UHFFFAOYSA-N 0 0 205.261 1.370 10 30 BDEERN CC[C@H](C#N)NC(=O)C[C@H]1CCCC[C@@H]1O ZINC000355494323 134173480 /nfs/dbraw/zinc/17/34/80/134173480.db2.gz DXDXIKUURZAVQW-MXWKQRLJSA-N 0 0 224.304 1.346 10 30 BDEERN N/C(Cc1ccc(Br)cn1)=N/O ZINC000160596036 357106408 /nfs/dbraw/zinc/10/64/08/357106408.db2.gz HISGFYGMWMXTJF-UHFFFAOYSA-N 0 0 230.065 1.133 10 30 BDEERN NC(=S)N/N=C/c1ccc(Cl)o1 ZINC000006222030 357194279 /nfs/dbraw/zinc/19/42/79/357194279.db2.gz BAYZOLVAXQJRPN-YCRREMRBSA-N 0 0 203.654 1.100 10 30 BDEERN Cc1nn(C)cc1CN[C@H]1CCCC[C@@H]1C#N ZINC000168723767 357197860 /nfs/dbraw/zinc/19/78/60/357197860.db2.gz KREGYTAMPFSFRC-YPMHNXCESA-N 0 0 232.331 1.901 10 30 BDEERN CS(=O)(=O)/N=C(/Cl)C(F)(F)F ZINC000575419512 357355704 /nfs/dbraw/zinc/35/57/04/357355704.db2.gz XIZXZEANLRYXII-KRXBUXKQSA-N 0 0 209.576 1.146 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc(C#N)cc1F ZINC000168333778 134197820 /nfs/dbraw/zinc/19/78/20/134197820.db2.gz RERWPXAAMNFLLL-JGVFFNPUSA-N 0 0 208.236 1.879 10 30 BDEERN CC(C)(C)OC(=O)NC[C@@H](C=O)C(F)(F)F ZINC000685948043 538889827 /nfs/dbraw/zinc/88/98/27/538889827.db2.gz VJFZVQPQHDLBKV-LURJTMIESA-N 0 0 241.209 1.889 10 30 BDEERN OCCC#Cc1ccc(Br)cn1 ZINC000137930525 358127606 /nfs/dbraw/zinc/12/76/06/358127606.db2.gz YRAOBJLECYRYOU-UHFFFAOYSA-N 0 0 226.073 1.578 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C#N)cc1 ZINC000052290269 358157486 /nfs/dbraw/zinc/15/74/86/358157486.db2.gz QHQIRVASQLDBGK-KWQFWETISA-N 0 0 200.241 1.696 10 30 BDEERN C=C(C(C)=O)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000039040267 358217100 /nfs/dbraw/zinc/21/71/00/358217100.db2.gz WLZNSKOTSBIWOJ-NSHDSACASA-N 0 0 221.212 1.773 10 30 BDEERN CC(C)(/C=N/O)/[N+]([O-])=C/c1ccccn1 ZINC000225397407 358240537 /nfs/dbraw/zinc/24/05/37/358240537.db2.gz BIGKVKVYWASOBD-UPAULDTKSA-O 0 0 208.241 1.141 10 30 BDEERN CC(O)=CC(=O)COC(=O)c1ccccc1 ZINC000584611115 358275153 /nfs/dbraw/zinc/27/51/53/358275153.db2.gz IFCQAINGIMMHFD-XFFZJAGNSA-N 0 0 220.224 1.874 10 30 BDEERN COc1ccc([C@@H](O)C(C#N)C#N)cc1 ZINC000584613729 358278202 /nfs/dbraw/zinc/27/82/02/358278202.db2.gz GNSQVNKDZVZSBK-LLVKDONJSA-N 0 0 202.213 1.392 10 30 BDEERN COc1cc(C=C2C(=O)CCC2=O)ccc1O ZINC000584614712 358279404 /nfs/dbraw/zinc/27/94/04/358279404.db2.gz FPFCFMCGRMBMBB-UHFFFAOYSA-N 0 0 232.235 1.716 10 30 BDEERN N#CO/N=C/c1ccc(/C=N/OC#N)cc1 ZINC000584615157 358280042 /nfs/dbraw/zinc/28/00/42/358280042.db2.gz KTJVGRCVNWIKIE-ACFHMISVSA-N 0 0 214.184 1.350 10 30 BDEERN C=C(C)C[C@@H](C(=O)OCC)N(OC)C(C)=O ZINC000584602880 358260554 /nfs/dbraw/zinc/26/05/54/358260554.db2.gz AMOIHKVUQZIOSM-JTQLQIEISA-N 0 0 229.276 1.294 10 30 BDEERN CC(C)OP(=O)(C#CCO)OC(C)C ZINC000584602716 358260655 /nfs/dbraw/zinc/26/06/55/358260655.db2.gz SXXVEMSCCUHMIY-UHFFFAOYSA-N 0 0 220.205 1.983 10 30 BDEERN C#C[C@@](O)(c1cccc(F)c1)C1(C#N)CC1 ZINC000584603254 358261367 /nfs/dbraw/zinc/26/13/67/358261367.db2.gz NSZAIPRLPBGGFD-CYBMUJFWSA-N 0 0 215.227 1.950 10 30 BDEERN COC(=O)c1ccc(-c2cocc2C#N)nc1 ZINC000584607019 358267413 /nfs/dbraw/zinc/26/74/13/358267413.db2.gz QZQODLBWIZNTDB-UHFFFAOYSA-N 0 0 228.207 2.000 10 30 BDEERN C=CC(=O)N(CCC=O)c1ccccc1 ZINC000584608322 358268984 /nfs/dbraw/zinc/26/89/84/358268984.db2.gz CVMZELAMSPUCON-UHFFFAOYSA-N 0 0 203.241 1.795 10 30 BDEERN C=CCOC(=O)[C@H](C)C(=O)C=C(C)OC ZINC000584610065 358272321 /nfs/dbraw/zinc/27/23/21/358272321.db2.gz NHYJFWICNZUUQX-FCZSHJHJSA-N 0 0 212.245 1.471 10 30 BDEERN C=CCOC(=O)/C=C1\CC[C@H](OC(C)=O)C1 ZINC000584610039 358272571 /nfs/dbraw/zinc/27/25/71/358272571.db2.gz KQYPIZFCGAVLLN-UQSGXBNBSA-N 0 0 224.256 1.758 10 30 BDEERN N#Cc1ccc2c(ccn2[C@H]2OC[C@H](CO)O2)c1 ZINC000584618983 358285510 /nfs/dbraw/zinc/28/55/10/358285510.db2.gz OGYRMFNCXIKHKO-AAEUAGOBSA-N 0 0 244.250 1.377 10 30 BDEERN CN1CSC2=C1C(=O)c1ccccc1C2=O ZINC000584631572 358313498 /nfs/dbraw/zinc/31/34/98/358313498.db2.gz RYVNZVHOQMCCCZ-UHFFFAOYSA-N 0 0 231.276 1.913 10 30 BDEERN C[C@](O)(C#COc1ccccc1)CCO ZINC000584631526 358313610 /nfs/dbraw/zinc/31/36/10/358313610.db2.gz GAPPPBFKCVVGOQ-GFCCVEGCSA-N 0 0 206.241 1.160 10 30 BDEERN CC(C)C(=O)[C@@H](O)c1cccc(C#N)c1 ZINC000584630363 358299689 /nfs/dbraw/zinc/29/96/89/358299689.db2.gz ZJBKOPGTRQTWNF-LBPRGKRZSA-N 0 0 203.241 1.817 10 30 BDEERN C#C[C@](OC)(c1ccccc1)C1(C#N)COC1 ZINC000584631722 358314044 /nfs/dbraw/zinc/31/40/44/358314044.db2.gz PFNSYWCXKIAWFT-AWEZNQCLSA-N 0 0 227.263 1.702 10 30 BDEERN COC(=O)C1=C2CCC[C@@]2(C)C=CC1=O ZINC000584657310 358309352 /nfs/dbraw/zinc/30/93/52/358309352.db2.gz VLRFDQNFGRZWCX-LBPRGKRZSA-N 0 0 206.241 1.785 10 30 BDEERN C=C(CC(C)=O)n1nc2ccccc2[n+]1[O-] ZINC000584657300 358309416 /nfs/dbraw/zinc/30/94/16/358309416.db2.gz SEXGAKKEXBJHEN-BQYQJAHWSA-N 0 0 217.228 1.120 10 30 BDEERN N#Cc1cnc(N)cc1NC12CC(C1)C2 ZINC000584632864 358316199 /nfs/dbraw/zinc/31/61/99/358316199.db2.gz LXHAXJQBZHNIDO-UHFFFAOYSA-N 0 0 200.245 1.330 10 30 BDEERN C=C(Br)CCN1CCOC(=O)C1 ZINC000584633574 358317504 /nfs/dbraw/zinc/31/75/04/358317504.db2.gz YNFMTPCHDROPJV-UHFFFAOYSA-N 0 0 234.093 1.144 10 30 BDEERN C=C1C(=O)OC[C@@H]1c1ccc2c(c1)OCO2 ZINC000584635121 358319214 /nfs/dbraw/zinc/31/92/14/358319214.db2.gz UXYUOAUHMOQVLR-VIFPVBQESA-N 0 0 218.208 1.612 10 30 BDEERN O=C1CC[C@H](OCC#CCl)CCO1 ZINC000584637006 358322316 /nfs/dbraw/zinc/32/23/16/358322316.db2.gz FDTQBLNJOBWVKN-QMMMGPOBSA-N 0 0 202.637 1.298 10 30 BDEERN CCCCN(C)C1=CC(=O)C(=O)c2cccnc21 ZINC000584637602 358323540 /nfs/dbraw/zinc/32/35/40/358323540.db2.gz OGYATGLXHMGNND-UHFFFAOYSA-N 0 0 244.294 1.920 10 30 BDEERN OCCC[C@H](O)CC#CCO[C@H]1CCCCO1 ZINC000584639858 358325358 /nfs/dbraw/zinc/32/53/58/358325358.db2.gz IHAKIRQWFRGJBX-CHWSQXEVSA-N 0 0 242.315 1.057 10 30 BDEERN C=C(Cl)CN1C[C@H](OC)C[C@H]1C(=O)OC ZINC000116401819 358451353 /nfs/dbraw/zinc/45/13/53/358451353.db2.gz ZVFNUCLAVRDZHS-BDAKNGLRSA-N 0 0 233.695 1.001 10 30 BDEERN Cc1nn(C)cc1CN[C@@H]1CCC[C@H]1C#N ZINC000127898738 358567004 /nfs/dbraw/zinc/56/70/04/358567004.db2.gz QQOULBQTXCEKED-CMPLNLGQSA-N 0 0 218.304 1.510 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cncc(F)c1 ZINC000124869838 358529753 /nfs/dbraw/zinc/52/97/53/358529753.db2.gz WKQWILKPGRXDJS-KWQFWETISA-N 0 0 233.246 1.643 10 30 BDEERN Cc1nnccc1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000611076513 358588583 /nfs/dbraw/zinc/58/85/83/358588583.db2.gz CGOYEERLRLFIAL-ONGXEEELSA-N 0 0 230.271 1.207 10 30 BDEERN C#CC[C@@H](C)NC(=O)[C@H]1COc2ccccc21 ZINC000135322228 358830502 /nfs/dbraw/zinc/83/05/02/358830502.db2.gz IEGAKZGHYISHPY-PWSUYJOCSA-N 0 0 229.279 1.691 10 30 BDEERN N#Cc1ccc(CN[C@@H]2CCC[C@H]2C#N)o1 ZINC000135529311 358843348 /nfs/dbraw/zinc/84/33/48/358843348.db2.gz JOMBQIZCOZYUJM-JOYOIKCWSA-N 0 0 215.256 1.933 10 30 BDEERN C[C@H](NC(=O)C#CBr)[C@@H]1CCCO1 ZINC000306166081 358975191 /nfs/dbraw/zinc/97/51/91/358975191.db2.gz LUVMVVZGBDCNDQ-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1Oc2ccccc2[C@H]1C ZINC000246653117 359154409 /nfs/dbraw/zinc/15/44/09/359154409.db2.gz FVDDZFHWRHGPTI-LNLATYFQSA-N 0 0 230.267 1.579 10 30 BDEERN C[C@@H](C#N)CN1CC(F)(F)C(F)(F)C1 ZINC000306242730 359426239 /nfs/dbraw/zinc/42/62/39/359426239.db2.gz SOIBLXPUPCWYKR-LURJTMIESA-N 0 0 210.174 1.732 10 30 BDEERN CN[C@]1(C#N)CCO[C@H](C(F)(F)F)C1 ZINC000306239263 359396725 /nfs/dbraw/zinc/39/67/25/359396725.db2.gz QDOUYMCYCOWTGC-NKWVEPMBSA-N 0 0 208.183 1.209 10 30 BDEERN CC1(C)C[C@H]1CNC(=O)C#CBr ZINC000306239628 359407777 /nfs/dbraw/zinc/40/77/77/359407777.db2.gz SDYBQFXDCWBOCS-ZETCQYMHSA-N 0 0 230.105 1.505 10 30 BDEERN O=C[C@]1([C@@H]2CCCOC2)CCCS1 ZINC000306282161 359512941 /nfs/dbraw/zinc/51/29/41/359512941.db2.gz YSQIPLNWKZFSDF-ZJUUUORDSA-N 0 0 200.303 1.878 10 30 BDEERN Cc1nn(-c2ccc(F)nc2)c(N)c1C#N ZINC000604941607 359484081 /nfs/dbraw/zinc/48/40/81/359484081.db2.gz WXAVAQKDPBSPQN-UHFFFAOYSA-N 0 0 217.207 1.169 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000385803808 359692503 /nfs/dbraw/zinc/69/25/03/359692503.db2.gz LFIOJLADJNEFBW-CMPLNLGQSA-N 0 0 246.314 1.633 10 30 BDEERN CO[C@@H]1CC[C@H](NC(=O)C#CBr)C1 ZINC000306358997 359685389 /nfs/dbraw/zinc/68/53/89/359685389.db2.gz AXWHJIHLVBHSQU-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@@H](C#N)C(=O)c1cnn(C)c1Br ZINC000306377276 359715283 /nfs/dbraw/zinc/71/52/83/359715283.db2.gz NXBMUWRYQHTWNH-YFKPBYRVSA-N 0 0 242.076 1.525 10 30 BDEERN C=CCC[C@H](CO)NC(=O)C1CC(C)C1 ZINC000578840464 366655347 /nfs/dbraw/zinc/65/53/47/366655347.db2.gz UCUZOMHDQDIEBJ-VQXHTEKXSA-N 0 0 211.305 1.476 10 30 BDEERN Cc1cncc(C(=O)N[C@@H]2CCC[C@H]2C#N)c1 ZINC000088449133 359954234 /nfs/dbraw/zinc/95/42/34/359954234.db2.gz FATPATARRWKGMH-CMPLNLGQSA-N 0 0 229.283 1.812 10 30 BDEERN O=C(C#CBr)NC[C@H]1CCCS1 ZINC000306446246 360009683 /nfs/dbraw/zinc/00/96/83/360009683.db2.gz AINYRDPFRZSJPO-SSDOTTSWSA-N 0 0 248.145 1.354 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H]1CC[C@H](C=O)O1 ZINC000306449155 360015570 /nfs/dbraw/zinc/01/55/70/360015570.db2.gz LLDDGQQUKAHCKD-ZJUUUORDSA-N 0 0 208.261 1.456 10 30 BDEERN N#CCNC(=O)C[C@H]1CC1(Cl)Cl ZINC000306449399 360016035 /nfs/dbraw/zinc/01/60/35/360016035.db2.gz YHPOIGIPYHLMFV-YFKPBYRVSA-N 0 0 207.060 1.210 10 30 BDEERN Cc1ccc(O)c(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000091995385 360144891 /nfs/dbraw/zinc/14/48/91/360144891.db2.gz FHFDLDVFAFVLHH-WDEREUQCSA-N 0 0 231.299 1.878 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)Cc1ccccc1O ZINC000093655724 360267447 /nfs/dbraw/zinc/26/74/47/360267447.db2.gz YCCYIWZFFXTDOT-VXGBXAGGSA-N 0 0 244.294 1.743 10 30 BDEERN N#C[C@@H]1CN(C[C@@H]2Cc3ccccc3O2)CCO1 ZINC000093932524 360290154 /nfs/dbraw/zinc/29/01/54/360290154.db2.gz NXPXEEYTWQFCMR-QWHCGFSZSA-N 0 0 244.294 1.214 10 30 BDEERN Nc1cccc(C(=O)C2=COCC2)c1F ZINC000306514669 360338173 /nfs/dbraw/zinc/33/81/73/360338173.db2.gz AROILTZDUIIMSA-UHFFFAOYSA-N 0 0 207.204 1.895 10 30 BDEERN C#C[C@H](NC)c1ncncc1Br ZINC000306531386 360388169 /nfs/dbraw/zinc/38/81/69/360388169.db2.gz KVNBJZLKMIASNM-ZETCQYMHSA-N 0 0 226.077 1.133 10 30 BDEERN CC[C@H](C#N)n1cc(Cl)c([N+](=O)[O-])n1 ZINC000069760051 360406660 /nfs/dbraw/zinc/40/66/60/360406660.db2.gz HJWZAIAFMCQAQD-RXMQYKEDSA-N 0 0 214.612 1.919 10 30 BDEERN CS(=O)(=O)O[C@@H]1COCc2ccccc21 ZINC000226018255 360524114 /nfs/dbraw/zinc/52/41/14/360524114.db2.gz SSFHWACWDUWQQU-SNVBAGLBSA-N 0 0 228.269 1.234 10 30 BDEERN CCOC(=O)Cc1ccc(O)cc1C#N ZINC000149679039 360623246 /nfs/dbraw/zinc/62/32/46/360623246.db2.gz XUVANKOLUMZERS-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN CCOC(=O)Cc1cc(C#N)ccc1O ZINC000238257526 360762951 /nfs/dbraw/zinc/76/29/51/360762951.db2.gz RUOUGTUFMHGRTN-UHFFFAOYSA-N 0 0 205.213 1.369 10 30 BDEERN O=CC[C@]1(O)CCO[C@@H](C(F)(F)F)C1 ZINC000306611231 360793252 /nfs/dbraw/zinc/79/32/52/360793252.db2.gz FWDJWBJQWQMSTN-RQJHMYQMSA-N 0 0 212.167 1.048 10 30 BDEERN NC(=S)N/N=C\c1ccccc1C(F)(F)F ZINC000006132889 181318545 /nfs/dbraw/zinc/31/85/45/181318545.db2.gz IVJQRNPGHXNEJE-RZNTYIFUSA-N 0 0 247.245 1.873 10 30 BDEERN COc1nccc(OC(F)(F)F)c1C#N ZINC000238428020 361032334 /nfs/dbraw/zinc/03/23/34/361032334.db2.gz ZWUMAFJZZZPGKL-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#Cc1coc(I)n1 ZINC000238587952 361158247 /nfs/dbraw/zinc/15/82/47/361158247.db2.gz GARZCDZQSLWKBX-UHFFFAOYSA-N 0 0 219.969 1.151 10 30 BDEERN N#Cc1ccc(F)nc1OC(F)(F)F ZINC000238621704 361166981 /nfs/dbraw/zinc/16/69/81/361166981.db2.gz CJOMIMQURRQQFK-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN C#C[C@@H](NN)c1c(C)cccc1Br ZINC000306617363 361173066 /nfs/dbraw/zinc/17/30/66/361173066.db2.gz QKDLCUQOAHYZQD-SECBINFHSA-N 0 0 239.116 1.895 10 30 BDEERN O=C(CS)N[C@H]1CCCCC1(F)F ZINC000306620165 361195453 /nfs/dbraw/zinc/19/54/53/361195453.db2.gz UPXXABYSMISOKL-LURJTMIESA-N 0 0 209.261 1.610 10 30 BDEERN O=C[C@]1(Cc2csc(Cl)n2)CCOC1 ZINC000306635921 361385823 /nfs/dbraw/zinc/38/58/23/361385823.db2.gz ANWHJLXJOYWNCY-SECBINFHSA-N 0 0 231.704 1.945 10 30 BDEERN NC1=C(C(=O)C(F)(F)F)[C@@H]2CCC[C@H]12 ZINC000083235868 181337020 /nfs/dbraw/zinc/33/70/20/181337020.db2.gz LQYATRRNTIWTSD-UHNVWZDZSA-N 0 0 205.179 1.761 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)[C@@H]1CCSC1 ZINC000070662181 361704640 /nfs/dbraw/zinc/70/46/40/361704640.db2.gz NMAOSRHUEZLAFF-BDAKNGLRSA-N 0 0 210.302 1.254 10 30 BDEERN CCO/C=C1/CC2(CCC1=O)OCCO2 ZINC000713940427 541302250 /nfs/dbraw/zinc/30/22/50/541302250.db2.gz LVNLFLHRENZPMK-HJWRWDBZSA-N 0 0 212.245 1.403 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]1(C)CC(C)C ZINC000234580924 541312038 /nfs/dbraw/zinc/31/20/38/541312038.db2.gz KXOAVUXAINJSKZ-DTWKUNHWSA-N 0 0 206.669 1.930 10 30 BDEERN C=CCn1nnc(C(=O)OC)c1C1CCCC1 ZINC000725256072 541332776 /nfs/dbraw/zinc/33/27/76/541332776.db2.gz SQGVVBQHYIWJIR-UHFFFAOYSA-N 0 0 235.287 1.908 10 30 BDEERN C[C@H]1CN(C(=O)C2(C#N)CCC2)CCS1 ZINC000134802653 364414385 /nfs/dbraw/zinc/41/43/85/364414385.db2.gz WQXNERVKJGEYIU-VIFPVBQESA-N 0 0 224.329 1.644 10 30 BDEERN CCC[C@]1(C(=O)OCC)OC12CC(OC)C2 ZINC000233399012 541508833 /nfs/dbraw/zinc/50/88/33/541508833.db2.gz ANXSLTOOTXVQQE-QEWOUOOISA-N 0 0 228.288 1.666 10 30 BDEERN CCC(=O)Nc1ccc(OC[C@H]2CO2)cc1 ZINC000034431761 368369742 /nfs/dbraw/zinc/36/97/42/368369742.db2.gz MNZNEBKXTZPDHG-NSHDSACASA-N 0 0 221.256 1.813 10 30 BDEERN CCC#CC[C@]1(C(=O)OC)CCCC1=O ZINC000005767929 369029877 /nfs/dbraw/zinc/02/98/77/369029877.db2.gz HYEFLBYVQZARSG-LBPRGKRZSA-N 0 0 208.257 1.702 10 30 BDEERN Cc1cc(CN2CCCC[C@@H]2C=O)no1 ZINC000054238034 369061765 /nfs/dbraw/zinc/06/17/65/369061765.db2.gz NQYQEPZAJYCMOD-LLVKDONJSA-N 0 0 208.261 1.536 10 30 BDEERN C=CCOC(=O)N1CCC/C1=C/C(=O)OC ZINC000616220715 369063613 /nfs/dbraw/zinc/06/36/13/369063613.db2.gz NMTLJFAFKGPWQZ-HJWRWDBZSA-N 0 0 225.244 1.462 10 30 BDEERN CCCNC(=O)[C@H](C)N[C@H]1CCCC[C@@H]1C#N ZINC000054826675 369100943 /nfs/dbraw/zinc/10/09/43/369100943.db2.gz JIAPQKTWOWYXEB-TUAOUCFPSA-N 0 0 237.347 1.573 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cnco1 ZINC000259978058 370961403 /nfs/dbraw/zinc/96/14/03/370961403.db2.gz UBEYQDAVYRHGCH-YUMQZZPRSA-N 0 0 205.217 1.097 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cnco1 ZINC000259978052 370961501 /nfs/dbraw/zinc/96/15/01/370961501.db2.gz UBEYQDAVYRHGCH-JGVFFNPUSA-N 0 0 205.217 1.097 10 30 BDEERN Cc1ccc(C[N@@H+](C)[C@@H](C)C(=O)[O-])cc1C#N ZINC000600704295 369559913 /nfs/dbraw/zinc/55/99/13/369559913.db2.gz ZRQGCVCSEGSCHA-JTQLQIEISA-N 0 0 232.283 1.772 10 30 BDEERN N#Cc1cc(N2CCO[C@H]3CCCC[C@H]32)ncn1 ZINC000310959990 370374538 /nfs/dbraw/zinc/37/45/38/370374538.db2.gz TXPBINWSSVJQFB-NEPJUHHUSA-N 0 0 244.298 1.496 10 30 BDEERN Cc1cc(NCc2nncn2C)c(C#N)c(C)n1 ZINC000156572631 371455493 /nfs/dbraw/zinc/45/54/93/371455493.db2.gz CYVZOKSDFDFTSF-UHFFFAOYSA-N 0 0 242.286 1.311 10 30 BDEERN N#CCn1ccc([C@H](O)C(F)(F)F)c1 ZINC000132473843 371831851 /nfs/dbraw/zinc/83/18/51/371831851.db2.gz UFTSVPRBCRCFIN-ZETCQYMHSA-N 0 0 204.151 1.607 10 30 BDEERN O=C(/C=C/c1ccccc1)C(=O)NC1CC1 ZINC000072141540 181839703 /nfs/dbraw/zinc/83/97/03/181839703.db2.gz RBZBIKXUMHEETQ-RMKNXTFCSA-N 0 0 215.252 1.548 10 30 BDEERN O=C(C1=C(NCO)CCC1)C(F)(F)F ZINC000039055489 181856785 /nfs/dbraw/zinc/85/67/85/181856785.db2.gz BNGYNIXIIJRUSX-UHFFFAOYSA-N 0 0 209.167 1.095 10 30 BDEERN Cc1ccc(C)c(S(=O)(=O)C[C@@H]2CO2)c1 ZINC000228455572 372030410 /nfs/dbraw/zinc/03/04/10/372030410.db2.gz UXZUTUVJLNVVES-JTQLQIEISA-N 0 0 226.297 1.476 10 30 BDEERN C[C@@H]1Cc2ncn(C[C@H]3CO3)c2C[C@@H]1C ZINC000307103639 372086509 /nfs/dbraw/zinc/08/65/09/372086509.db2.gz ARJTVJQZSSLGIR-UTLUCORTSA-N 0 0 206.289 1.653 10 30 BDEERN C[C@](Br)(C#N)[C@@H]1CCOC1 ZINC000229665380 372179746 /nfs/dbraw/zinc/17/97/46/372179746.db2.gz OPEZITUOUCDBEX-RQJHMYQMSA-N 0 0 204.067 1.700 10 30 BDEERN O=C(N(O)c1ccccc1)C(F)(F)F ZINC000013780516 182076197 /nfs/dbraw/zinc/07/61/97/182076197.db2.gz NQUCPZLKPQFTEO-UHFFFAOYSA-N 0 0 205.135 1.971 10 30 BDEERN O=C(NC1CCC1)c1cccc(C#CCCO)c1 ZINC000052214049 182106979 /nfs/dbraw/zinc/10/69/79/182106979.db2.gz GCMWZQDSPYFLIM-UHFFFAOYSA-N 0 0 243.306 1.703 10 30 BDEERN O=C1c2ccccc2C(=O)C1C[C@H]1CO1 ZINC000142941076 374117101 /nfs/dbraw/zinc/11/71/01/374117101.db2.gz MJKIGWAXAUTQIN-ZETCQYMHSA-N 0 0 202.209 1.471 10 30 BDEERN O=C(Nc1cccc(C#CCO)c1)c1ccco1 ZINC000037548707 182366294 /nfs/dbraw/zinc/36/62/94/182366294.db2.gz KONMHPACJVAELY-UHFFFAOYSA-N 0 0 241.246 1.876 10 30 BDEERN O=C(Nc1cccc(C#CCO)c1)NC1CC1 ZINC000054457799 182367108 /nfs/dbraw/zinc/36/71/08/182367108.db2.gz UMDBPFQGABLBAE-UHFFFAOYSA-N 0 0 230.267 1.314 10 30 BDEERN O=C[C@@H]1NCCc2c(F)cc(Cl)cc21 ZINC000075662388 182856768 /nfs/dbraw/zinc/85/67/68/182856768.db2.gz WTSZUUSLWLBMSM-JTQLQIEISA-N 0 0 213.639 1.865 10 30 BDEERN OCCC#Cc1cc(Cn2cncn2)ccc1F ZINC000049618991 183040391 /nfs/dbraw/zinc/04/03/91/183040391.db2.gz HJCVXOOMLIIZPO-UHFFFAOYSA-N 0 0 245.257 1.199 10 30 BDEERN OCCC#Cc1cccc(OC[C@@H]2CCOC2)c1 ZINC000049689732 183042967 /nfs/dbraw/zinc/04/29/67/183042967.db2.gz VVXKHBYCNCWUPK-CQSZACIVSA-N 0 0 246.306 1.836 10 30 BDEERN CCCN(CC(=O)NC)[C@H]1CCCC[C@@H]1C#N ZINC000042404824 169096372 /nfs/dbraw/zinc/09/63/72/169096372.db2.gz VDFNGCSZJYHPKN-NEPJUHHUSA-N 0 0 237.347 1.527 10 30 BDEERN CCCNC(=O)[C@@H](C)n1c(C)c(C)c(C#N)c1N ZINC000049223824 169243533 /nfs/dbraw/zinc/24/35/33/169243533.db2.gz IBYFZORSIHEPAW-SNVBAGLBSA-N 0 0 248.330 1.646 10 30 BDEERN CCCOCCOc1c(C#N)c(C)nn1C ZINC000104323880 169309993 /nfs/dbraw/zinc/30/99/93/169309993.db2.gz BVLCDIOUOFMAOF-UHFFFAOYSA-N 0 0 223.276 1.406 10 30 BDEERN CCCOCCOc1cccc(C#CCO)c1 ZINC000049621829 169310064 /nfs/dbraw/zinc/31/00/64/169310064.db2.gz XTDAVAJHOQJPLJ-UHFFFAOYSA-N 0 0 234.295 1.836 10 30 BDEERN CCCO[C@@H]1CCCN(C(=O)[C@H](C)C#N)C1 ZINC000044826359 169310717 /nfs/dbraw/zinc/31/07/17/169310717.db2.gz YJOVCEVJYGZMGC-GHMZBOCLSA-N 0 0 224.304 1.564 10 30 BDEERN CCCOc1ccc([C@@H](C#N)NCCO)cc1 ZINC000020176386 169321134 /nfs/dbraw/zinc/32/11/34/169321134.db2.gz PLDFYCVQINVLLL-CYBMUJFWSA-N 0 0 234.299 1.622 10 30 BDEERN CCCS(=O)(=O)Cc1ccc(C#N)cc1 ZINC000058238863 169330028 /nfs/dbraw/zinc/33/00/28/169330028.db2.gz VXDXBORTPGURMD-UHFFFAOYSA-N 0 0 223.297 1.883 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1ccc(C#N)nn1 ZINC000301964750 169539317 /nfs/dbraw/zinc/53/93/17/169539317.db2.gz JTWHANSWTIUSDJ-WCBMZHEXSA-N 0 0 202.261 1.949 10 30 BDEERN CC(C)C[C@@H]1CN(C(=O)CC#N)CC[C@H]1O ZINC000409435290 383835421 /nfs/dbraw/zinc/83/54/21/383835421.db2.gz UBOVSPZOTMIPLV-GHMZBOCLSA-N 0 0 224.304 1.156 10 30 BDEERN COC[C@@H](C)C(=O)Oc1ccc(C#N)cc1F ZINC000158290906 383844121 /nfs/dbraw/zinc/84/41/21/383844121.db2.gz HWKDEWICLPMFPI-MRVPVSSYSA-N 0 0 237.230 1.885 10 30 BDEERN C#CCCCC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O ZINC000192180276 533021059 /nfs/dbraw/zinc/02/10/59/533021059.db2.gz OYXCJOGQFYTVCT-HIFRSBDPSA-N 0 0 243.306 1.564 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)NCc2cccc(C#N)c2)O1 ZINC000127805412 383969311 /nfs/dbraw/zinc/96/93/11/383969311.db2.gz OHYDXIJRULCXCZ-MFKMUULPSA-N 0 0 244.294 1.742 10 30 BDEERN N#CCc1ccc(OC(F)(F)F)nc1C#N ZINC000309590786 384031156 /nfs/dbraw/zinc/03/11/56/384031156.db2.gz ZELGCKFFGOTRCS-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CN(CC#N)C[C@@H]1Cc2ccccc2O1 ZINC000090874870 384069052 /nfs/dbraw/zinc/06/90/52/384069052.db2.gz NHUXJJVDSCIAER-NSHDSACASA-N 0 0 202.257 1.445 10 30 BDEERN C#CCOc1ccccc1NC(=O)[C@H](C)COC ZINC000187198732 384192919 /nfs/dbraw/zinc/19/29/19/384192919.db2.gz SGFMOGYODSMHLT-LLVKDONJSA-N 0 0 247.294 1.920 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(Cc2cc(F)ccc2C#N)C1 ZINC000335586963 384311819 /nfs/dbraw/zinc/31/18/19/384311819.db2.gz XQTOYOCHKDKCOL-QMTHXVAHSA-N 0 0 248.301 1.900 10 30 BDEERN CC(C)[C@H]1C[C@H](Nc2nccc(C#N)n2)CCO1 ZINC000295104964 384313530 /nfs/dbraw/zinc/31/35/30/384313530.db2.gz URFHTYOVICHRJU-ZYHUDNBSSA-N 0 0 246.314 1.964 10 30 BDEERN C[C@@H]1OCC[C@@H]1Nc1cnccc1C#N ZINC000134558842 384356838 /nfs/dbraw/zinc/35/68/38/384356838.db2.gz XVKOKRSCLDVMBK-WPRPVWTQSA-N 0 0 203.245 1.543 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1cnccc1C#N ZINC000134558824 384356859 /nfs/dbraw/zinc/35/68/59/384356859.db2.gz XVKOKRSCLDVMBK-SCZZXKLOSA-N 0 0 203.245 1.543 10 30 BDEERN COC(=O)c1ccc(N/C=N/O)c(C)c1 ZINC000095922437 384411158 /nfs/dbraw/zinc/41/11/58/384411158.db2.gz HFIUNQRDNFLLSG-UHFFFAOYSA-N 0 0 208.217 1.611 10 30 BDEERN CC(C)(C)OC(=O)[C@@](N)(CC=O)c1ccccc1 ZINC000095938149 384416341 /nfs/dbraw/zinc/41/63/41/384416341.db2.gz BDZBNDSWVJPSKK-CQSZACIVSA-N 0 0 249.310 1.771 10 30 BDEERN Cc1cc(N[C@@H]2CCC(=O)NC2)c(C#N)c(C)n1 ZINC000157436821 384450898 /nfs/dbraw/zinc/45/08/98/384450898.db2.gz VDSJRXAYIGFKGQ-SNVBAGLBSA-N 0 0 244.298 1.261 10 30 BDEERN COc1cc(C)c(CC#N)cc1[N+](=O)[O-] ZINC000575675785 384481065 /nfs/dbraw/zinc/48/10/65/384481065.db2.gz YOUGDGXGNIUDTM-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN CC1(C)[C@H](Nc2nccc(C#N)n2)[C@H]2CCO[C@@H]21 ZINC000297171404 384617852 /nfs/dbraw/zinc/61/78/52/384617852.db2.gz PLPWEKBHUQPVCS-MXWKQRLJSA-N 0 0 244.298 1.574 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H](C=O)[C@@H]1CCCOC1 ZINC000098095987 384594379 /nfs/dbraw/zinc/59/43/79/384594379.db2.gz IJUYVKUHLQUYRE-ZJUUUORDSA-N 0 0 243.303 1.505 10 30 BDEERN C=CCC[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878844 384719856 /nfs/dbraw/zinc/71/98/56/384719856.db2.gz DRPGWXKKRLKKRF-NSHDSACASA-N 0 0 213.277 1.128 10 30 BDEERN N#CCCCN1CCOC[C@@H]1[C@@H]1CCC[C@H]1O ZINC000408044320 384748893 /nfs/dbraw/zinc/74/88/93/384748893.db2.gz UJZSOOOXXPZSTF-YNEHKIRRSA-N 0 0 238.331 1.152 10 30 BDEERN N#CCc1cc(OC(F)F)c(N)c([N+](=O)[O-])c1 ZINC000575717768 384882358 /nfs/dbraw/zinc/88/23/58/384882358.db2.gz TYLZZIWPYASCKT-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN C#CC[N@@H+](C)[C@@H]1CCc2cccc(O)c21 ZINC000013492318 384848909 /nfs/dbraw/zinc/84/89/09/384848909.db2.gz BTTBIZBMYHKJTB-LLVKDONJSA-N 0 0 201.269 1.945 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCCCO1 ZINC000250835978 384912459 /nfs/dbraw/zinc/91/24/59/384912459.db2.gz KUTSYMCFJMEEFH-HBNTYKKESA-N 0 0 222.288 1.364 10 30 BDEERN C=CCSCCNc1nccnc1N(C)C ZINC000302198692 384978633 /nfs/dbraw/zinc/97/86/33/384978633.db2.gz QDVVANXQWLNMQH-UHFFFAOYSA-N 0 0 238.360 1.874 10 30 BDEERN C[C@@H](CC1CC1)NC(=O)c1c[nH]c(C#N)c1 ZINC000181294559 384992004 /nfs/dbraw/zinc/99/20/04/384992004.db2.gz UKSFORICEQDTPN-QMMMGPOBSA-N 0 0 217.272 1.805 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@]1(OCC)CCOC1 ZINC000401656086 385147339 /nfs/dbraw/zinc/14/73/39/385147339.db2.gz SBLYXGINRVWCQS-JQWIXIFHSA-N 0 0 227.304 1.263 10 30 BDEERN C[C@@H](CNc1cccc(C#N)n1)[S@](C)=O ZINC000135514120 385160825 /nfs/dbraw/zinc/16/08/25/385160825.db2.gz JWKOAAJEMDJTDW-VXJOIVPMSA-N 0 0 223.301 1.132 10 30 BDEERN CC[C@H](SC)C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000408414000 385167944 /nfs/dbraw/zinc/16/79/44/385167944.db2.gz DRFSODUVRHUEDV-AEJSXWLSSA-N 0 0 226.345 1.936 10 30 BDEERN N#Cc1c[nH]c(C(=O)NC[C@H]2CCCC[C@H]2O)c1 ZINC000177883955 385227288 /nfs/dbraw/zinc/22/72/88/385227288.db2.gz JOHMYRPISVOKQK-ZYHUDNBSSA-N 0 0 247.298 1.167 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)Cc1ccc(C#N)cc1 ZINC000149783310 385514320 /nfs/dbraw/zinc/51/43/20/385514320.db2.gz PFSLVLZEQWOVGY-GWCFXTLKSA-N 0 0 244.294 1.394 10 30 BDEERN CCOc1cc(C#N)c(OC)cc1OC ZINC000258144266 385542368 /nfs/dbraw/zinc/54/23/68/385542368.db2.gz OEXGZHUTZLMUDN-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN O=C(ONCc1ccco1)C1CCOCC1 ZINC000211944504 385700163 /nfs/dbraw/zinc/70/01/63/385700163.db2.gz VQZUPYCVPYWTHJ-UHFFFAOYSA-N 0 0 225.244 1.254 10 30 BDEERN C[C@@H]1CC[C@H](NS(=O)(=O)CCC#N)C[C@@H]1C ZINC000408460708 385734756 /nfs/dbraw/zinc/73/47/56/385734756.db2.gz QMGNIMAIEIPJRJ-VWYCJHECSA-N 0 0 244.360 1.644 10 30 BDEERN N#CC1(C(=O)NC[C@@H]2CCCC[C@@H]2O)CCC1 ZINC000086472794 385817439 /nfs/dbraw/zinc/81/74/39/385817439.db2.gz XHADQUDTRGQJOP-QWRGUYRKSA-N 0 0 236.315 1.348 10 30 BDEERN C[C@@H](S)C(=O)N[C@@H]1CSC1(C)C ZINC000307308865 385794890 /nfs/dbraw/zinc/79/48/90/385794890.db2.gz FANHAFBPFISQDB-PHDIDXHHSA-N 0 0 205.348 1.315 10 30 BDEERN C[C@H](CC#N)Nc1cnn(C)c1Br ZINC000575532969 385888736 /nfs/dbraw/zinc/88/87/36/385888736.db2.gz ZESRQFQUUZOPFW-ZCFIWIBFSA-N 0 0 243.108 1.897 10 30 BDEERN C[C@H](S)C(=O)N1CCCC[C@@H](C)C1 ZINC000575548591 385973108 /nfs/dbraw/zinc/97/31/08/385973108.db2.gz BSPLOJCGTYFFMT-BDAKNGLRSA-N 0 0 201.335 1.953 10 30 BDEERN CCOC(=O)c1nc(C#N)c(N(CC)CC)o1 ZINC000261185655 386013027 /nfs/dbraw/zinc/01/30/27/386013027.db2.gz HOBVQGOACMPRNW-UHFFFAOYSA-N 0 0 237.259 1.569 10 30 BDEERN CCO[C@H](C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408332228 386095664 /nfs/dbraw/zinc/09/56/64/386095664.db2.gz VJLHOIAXZIQFJT-UTLUCORTSA-N 0 0 210.277 1.220 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc[nH]c1=O ZINC000408331558 386098774 /nfs/dbraw/zinc/09/87/74/386098774.db2.gz RKYSXPVKFQMNHM-WCBMZHEXSA-N 0 0 231.255 1.209 10 30 BDEERN C[C@H]1OCC[C@@H]1NC(=O)c1ccc(C#N)o1 ZINC000309370267 386180525 /nfs/dbraw/zinc/18/05/25/386180525.db2.gz QAVBVTNVQMGTKX-APPZFPTMSA-N 0 0 220.228 1.058 10 30 BDEERN CC(=O)c1ccc(C#CCN(C)C)s1 ZINC000090502197 386243415 /nfs/dbraw/zinc/24/34/15/386243415.db2.gz LPKGDGMGKDFVDW-UHFFFAOYSA-N 0 0 207.298 1.864 10 30 BDEERN C=CCNc1c2n[nH]cc2ncc1CO ZINC000082033177 386318732 /nfs/dbraw/zinc/31/87/32/386318732.db2.gz KPVDEOWWRSVECL-UHFFFAOYSA-N 0 0 204.233 1.048 10 30 BDEERN N#CC1(C(=O)N2CC[C@@H](CCO)C2)CCCC1 ZINC000123132811 386531481 /nfs/dbraw/zinc/53/14/81/386531481.db2.gz DJLWATKEWIQUOU-NSHDSACASA-N 0 0 236.315 1.301 10 30 BDEERN Cn1cccc1CN[C@@H]1CCC[C@@H]1C#N ZINC000061890962 386553295 /nfs/dbraw/zinc/55/32/95/386553295.db2.gz NXSFPNUOCOGMOM-ZYHUDNBSSA-N 0 0 203.289 1.807 10 30 BDEERN N#Cc1cnc(C[C@H]2CCOC2)nc1Cl ZINC000307354181 386617290 /nfs/dbraw/zinc/61/72/90/386617290.db2.gz QPELXLBIJBQYQU-SSDOTTSWSA-N 0 0 223.663 1.581 10 30 BDEERN COC(=O)Cc1c(C#N)cc(OC)cc1OC ZINC000575344452 386691250 /nfs/dbraw/zinc/69/12/50/386691250.db2.gz UVKRNOWXEFKZMV-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN C#C[C@@H](C)NC(=O)N[C@@H]1CCOc2ccccc21 ZINC000186127661 386728084 /nfs/dbraw/zinc/72/80/84/386728084.db2.gz RRVHVHISKLFLSS-ZYHUDNBSSA-N 0 0 244.294 1.831 10 30 BDEERN N#CCc1cc(OC(F)(F)F)c([N+](=O)[O-])cn1 ZINC000575375615 386801538 /nfs/dbraw/zinc/80/15/38/386801538.db2.gz DYPUUAQTKRIUPE-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN CCOC(=O)Cc1ccc(CO)c(C#N)c1CC ZINC000575386235 386947517 /nfs/dbraw/zinc/94/75/17/386947517.db2.gz GGTKXCWYTKNIRM-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1cc(CC)c(C#N)cc1CO ZINC000575386261 386947602 /nfs/dbraw/zinc/94/76/02/386947602.db2.gz JTMIETYKCMXRSD-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCOC(=O)c1cc(CC)cc(CO)c1C#N ZINC000575386211 386944965 /nfs/dbraw/zinc/94/49/65/386944965.db2.gz BCJJHJLQAHTLJS-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C#N)c(CC(=O)OC)cc1[N+](=O)[O-] ZINC000575389081 386953052 /nfs/dbraw/zinc/95/30/52/386953052.db2.gz WJZQSYSGUJNXMO-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C=O)c1F ZINC000575390041 386954466 /nfs/dbraw/zinc/95/44/66/386954466.db2.gz MBHSHAFAACJVMA-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(F)c(C=O)c1 ZINC000575390056 386954569 /nfs/dbraw/zinc/95/45/69/386954569.db2.gz QTLPAUNLYRRPCO-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(CO)c1F ZINC000575390022 386954790 /nfs/dbraw/zinc/95/47/90/386954790.db2.gz FJQHVWLSOKAKLX-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN COC(=O)Cc1c(C#N)c(O)ccc1C(F)F ZINC000575387801 386955827 /nfs/dbraw/zinc/95/58/27/386955827.db2.gz OWHXMSJYGCHKIM-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1c(C#N)cc(C=O)cc1CC(=O)OC ZINC000575387751 386957440 /nfs/dbraw/zinc/95/74/40/386957440.db2.gz RQANGESSHIWEQF-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1c(C#N)ccc(OC)c1CC(=O)OC ZINC000575388055 386958402 /nfs/dbraw/zinc/95/84/02/386958402.db2.gz QLGBCJPTRWPRML-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])cc(C#N)c1C=O ZINC000575391550 386959171 /nfs/dbraw/zinc/95/91/71/386959171.db2.gz VEQGWQRMRCTPIB-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(C)c1CO ZINC000575391508 386959778 /nfs/dbraw/zinc/95/97/78/386959778.db2.gz ZCDIJIBBUHMPHX-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1c(C#N)cc(F)cc1[N+](=O)[O-] ZINC000575390535 386960148 /nfs/dbraw/zinc/96/01/48/386960148.db2.gz UWMWDCRHQBDYFW-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1ccc(O)c(C=O)c1C#N ZINC000575390596 386960194 /nfs/dbraw/zinc/96/01/94/386960194.db2.gz CPZRIFMIDCMQFM-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN CCOC(=O)Cc1c(C)cc(C#N)cc1CO ZINC000575391153 386961867 /nfs/dbraw/zinc/96/18/67/386961867.db2.gz NXQZBCVOWOUYFM-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)Cc1c(C)c(CO)ccc1C#N ZINC000575391174 386962094 /nfs/dbraw/zinc/96/20/94/386962094.db2.gz RAEMSAKKVIJPNF-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN CCOC(=O)c1cc(OC)c(C#N)cc1C=O ZINC000575392562 386962245 /nfs/dbraw/zinc/96/22/45/386962245.db2.gz OOBWYIARIPVBGG-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1c(C#N)c(C=O)ccc1OC ZINC000575392748 386962467 /nfs/dbraw/zinc/96/24/67/386962467.db2.gz VZOKUTGQHIRZGN-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1cc(C#N)c(OC)c(C=O)c1 ZINC000575392519 386962558 /nfs/dbraw/zinc/96/25/58/386962558.db2.gz LOACLXDVDQWSJT-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)c1c(C=O)ccc(OC)c1C#N ZINC000575392428 386966694 /nfs/dbraw/zinc/96/66/94/386966694.db2.gz ALYMCLRSZKPIBQ-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(C)c(OC)cc1C#N ZINC000575393380 386977241 /nfs/dbraw/zinc/97/72/41/386977241.db2.gz CVNASALRADDJBT-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(C)c1OC ZINC000575393652 386980144 /nfs/dbraw/zinc/98/01/44/386980144.db2.gz LNPFHNVNGCIHMA-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CC1(C)OC[C@H](/C=[N+](\[O-])Cc2ccccc2)O1 ZINC000575197794 386986690 /nfs/dbraw/zinc/98/66/90/386986690.db2.gz AYTCSNPROGNAGM-CJAAZZPWSA-N 0 0 236.291 1.811 10 30 BDEERN CCOC(=O)c1c(C)ccc(C#N)c1[N+](=O)[O-] ZINC000575394093 386992246 /nfs/dbraw/zinc/99/22/46/386992246.db2.gz ARZCOFHRHYKSDH-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c([N+](=O)[O-])cc1C ZINC000575394223 386992537 /nfs/dbraw/zinc/99/25/37/386992537.db2.gz IGNZMFIRLOSCNA-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)c1c(C)c(C#N)ccc1[N+](=O)[O-] ZINC000575395058 386996828 /nfs/dbraw/zinc/99/68/28/386996828.db2.gz WZOXVVCSPPKHHZ-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])cc(C#N)c1C ZINC000575394637 386998292 /nfs/dbraw/zinc/99/82/92/386998292.db2.gz PSZYJOSJGUBVIY-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN C=CCCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398683467 386948595 /nfs/dbraw/zinc/94/85/95/386948595.db2.gz LJNNFZJMOSRRAD-SDDRHHMPSA-N 0 0 223.316 1.572 10 30 BDEERN CCOC(=O)Cc1cc(CO)c(C#N)cc1CC ZINC000575386410 386948653 /nfs/dbraw/zinc/94/86/53/386948653.db2.gz SIRRKMHBQGIGEA-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1c(C#N)ccc(CO)c1CC ZINC000575386426 386949017 /nfs/dbraw/zinc/94/90/17/386949017.db2.gz VKMYLUNPNKCPFI-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C#N)c([N+](=O)[O-])c(C(=O)OC)c1 ZINC000575388732 386950885 /nfs/dbraw/zinc/95/08/85/386950885.db2.gz AXCHVMFUNKYVAQ-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN C#CCCNc1ncc(Br)c(C)n1 ZINC000306832857 387071558 /nfs/dbraw/zinc/07/15/58/387071558.db2.gz NDFUUWVKSLLJHA-UHFFFAOYSA-N 0 0 240.104 1.983 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@@H]1COc2ccccc2C1 ZINC000135325802 533211572 /nfs/dbraw/zinc/21/15/72/533211572.db2.gz BTGDCPAOJJBVFN-AAEUAGOBSA-N 0 0 243.306 1.766 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCC(=O)N1CCCCC1 ZINC000228815431 387122724 /nfs/dbraw/zinc/12/27/24/387122724.db2.gz GAUNPACVKLFRGA-NEPJUHHUSA-N 0 0 235.331 1.281 10 30 BDEERN C=CCOC(=O)c1ccc2c(c1)NCC2 ZINC000089209781 387150821 /nfs/dbraw/zinc/15/08/21/387150821.db2.gz QZQCLDRMUDDFTG-UHFFFAOYSA-N 0 0 203.241 1.997 10 30 BDEERN N#CCc1cc(C=O)c(OC(F)F)cc1CO ZINC000575662184 387151765 /nfs/dbraw/zinc/15/17/65/387151765.db2.gz YUPRRVVJEKJYQC-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN Cc1nn(CC(F)(F)F)cc1/C=N\O ZINC000575602382 387370715 /nfs/dbraw/zinc/37/07/15/387370715.db2.gz MXMZAJOQAUJOJC-FUQNDXKWSA-N 0 0 207.155 1.562 10 30 BDEERN CCCOc1ccc([C@H](C=O)C(=O)N(C)C)cc1 ZINC000575602375 387371686 /nfs/dbraw/zinc/37/16/86/387371686.db2.gz NRKDKUWHTORULY-ZDUSSCGKSA-N 0 0 249.310 1.846 10 30 BDEERN C[C@H]([NH3+])C#Cc1ccc(Br)cn1 ZINC000575508225 387373011 /nfs/dbraw/zinc/37/30/11/387373011.db2.gz PJHHDGMJRKLKKA-ZETCQYMHSA-N 0 0 225.089 1.543 10 30 BDEERN CN1CCC[C@@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575497300 387328650 /nfs/dbraw/zinc/32/86/50/387328650.db2.gz UIOFMESHBDHJEK-LBPRGKRZSA-N 0 0 239.319 1.499 10 30 BDEERN CC(C)(C)OC(=O)N[C@@]1(C#N)COC(C)(C)C1 ZINC000575496427 387332045 /nfs/dbraw/zinc/33/20/45/387332045.db2.gz KKWGIEAUNINQQX-LBPRGKRZSA-N 0 0 240.303 1.972 10 30 BDEERN C[C@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)CO1 ZINC000575496691 387336650 /nfs/dbraw/zinc/33/66/50/387336650.db2.gz OHUBWVJOIXMTLE-GZMMTYOYSA-N 0 0 226.276 1.582 10 30 BDEERN COc1c(CC#N)ccc(N)c1OC(F)F ZINC000575718085 387423527 /nfs/dbraw/zinc/42/35/27/387423527.db2.gz YMFRJIAZRDYFTQ-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CCOc1c(N)cc(OC)cc1CC#N ZINC000575717925 387423565 /nfs/dbraw/zinc/42/35/65/387423565.db2.gz LQBKNEUBRGVHDK-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN N#CCc1ccc(N)c(Cl)c1[N+](=O)[O-] ZINC000575716013 387430173 /nfs/dbraw/zinc/43/01/73/387430173.db2.gz FIQKGKXOMZLCQW-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN C[C@@H](C#N)CNc1cnn(C)c1Br ZINC000575532093 387548911 /nfs/dbraw/zinc/54/89/11/387548911.db2.gz SDKCYSREXCAJEZ-LURJTMIESA-N 0 0 243.108 1.754 10 30 BDEERN O=C(C#CBr)N[C@@H]1CCC[C@@H]2C[C@@H]21 ZINC000575530454 387551957 /nfs/dbraw/zinc/55/19/57/387551957.db2.gz RBEBIINLAYXVGB-HRDYMLBCSA-N 0 0 242.116 1.647 10 30 BDEERN C[C@@H](S)C(=O)N1CCCC[C@@H](C)C1 ZINC000575548632 387646391 /nfs/dbraw/zinc/64/63/91/387646391.db2.gz BSPLOJCGTYFFMT-RKDXNWHRSA-N 0 0 201.335 1.953 10 30 BDEERN Cc1cc(C)cc(N(C)S(=O)(=O)CC#N)c1 ZINC000049990612 177905223 /nfs/dbraw/zinc/90/52/23/177905223.db2.gz PZYOMKJAEPDWIW-UHFFFAOYSA-N 0 0 238.312 1.593 10 30 BDEERN N#CCc1cc(OC(F)F)cc(C#N)c1O ZINC000575639358 387836398 /nfs/dbraw/zinc/83/63/98/387836398.db2.gz GIDVUGCHBJXLBN-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN N#CCc1cc(O)c(C#N)c(OC(F)F)c1 ZINC000575640965 387840987 /nfs/dbraw/zinc/84/09/87/387840987.db2.gz QXJZXUBGHCUNCI-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN N#CCc1c(O)cc(C#N)cc1OC(F)F ZINC000575641960 387846387 /nfs/dbraw/zinc/84/63/87/387846387.db2.gz ZPQVSCWPMULRJF-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@H]2C#N)on1 ZINC000061888330 387847310 /nfs/dbraw/zinc/84/73/10/387847310.db2.gz HPTVKMOGXRCCOZ-IUCAKERBSA-N 0 0 219.244 1.405 10 30 BDEERN COc1cc(C#N)c(C=O)c(CC#N)c1 ZINC000575646602 387881736 /nfs/dbraw/zinc/88/17/36/387881736.db2.gz JYQVFIUTQHAFJI-UHFFFAOYSA-N 0 0 200.197 1.445 10 30 BDEERN Cc1cc(CC#N)cc([N+](=O)[O-])c1C#N ZINC000575649772 387888339 /nfs/dbraw/zinc/88/83/39/387888339.db2.gz PEOKKYLDVFEVMR-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN N#CCN1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000195510178 387920662 /nfs/dbraw/zinc/92/06/62/387920662.db2.gz MOUKHIQFYNHUGD-LLVKDONJSA-N 0 0 245.330 1.665 10 30 BDEERN CC[C@@](C)(CCO)Nc1nc(C)cc(C#N)n1 ZINC000228617236 388386305 /nfs/dbraw/zinc/38/63/05/388386305.db2.gz FOHCQTKDJUMXNX-LBPRGKRZSA-N 0 0 234.303 1.620 10 30 BDEERN C#CCN(Cc1nnc(C)n1CC)C1CCCC1 ZINC000176383890 388452194 /nfs/dbraw/zinc/45/21/94/388452194.db2.gz NJKHDOMEPCLYSU-UHFFFAOYSA-N 0 0 246.358 1.984 10 30 BDEERN N#Cc1ccncc1-c1cc(N)ccc1N ZINC000039140356 388408378 /nfs/dbraw/zinc/40/83/78/388408378.db2.gz DWPAXCSRTAYHTK-UHFFFAOYSA-N 0 0 210.240 1.785 10 30 BDEERN N#Cc1ccc2ncc(C(N)=O)c(Cl)c2c1 ZINC000040435172 388415980 /nfs/dbraw/zinc/41/59/80/388415980.db2.gz CHBVWGJIBXOIJZ-UHFFFAOYSA-N 0 0 231.642 1.859 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000253273674 388589015 /nfs/dbraw/zinc/58/90/15/388589015.db2.gz DVMVAQNAZVTNDA-INTQDDNPSA-N 0 0 222.288 1.220 10 30 BDEERN CSC[C@H](C)N(C)c1ccc(C#N)nn1 ZINC000301961781 388617245 /nfs/dbraw/zinc/61/72/45/388617245.db2.gz IDZRWPOGSREWCP-QMMMGPOBSA-N 0 0 222.317 1.536 10 30 BDEERN COC(=O)c1c(C#N)cc(C=O)cc1[N+](=O)[O-] ZINC000575391637 388596595 /nfs/dbraw/zinc/59/65/95/388596595.db2.gz ZAXWXJMYAUUJIR-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C#N)cc1OC ZINC000575390506 388574244 /nfs/dbraw/zinc/57/42/44/388574244.db2.gz QQDOIMAHJNIQEP-UHFFFAOYSA-N 0 0 237.230 1.812 10 30 BDEERN CC(=O)c1cccc2c1C(=O)C=CC2=O ZINC000103243242 388582643 /nfs/dbraw/zinc/58/26/43/388582643.db2.gz WFMIAEHBCQQOPZ-UHFFFAOYSA-N 0 0 200.193 1.824 10 30 BDEERN CC1CC(C#N)(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)C1 ZINC000125801679 388677982 /nfs/dbraw/zinc/67/79/82/388677982.db2.gz KRBUTNLGTQCCEM-MBHSVXNSSA-N 0 0 247.342 1.233 10 30 BDEERN N#Cc1ccncc1OCC(F)(F)F ZINC000116504171 388711009 /nfs/dbraw/zinc/71/10/09/388711009.db2.gz NQTKEBXDDGSXMO-UHFFFAOYSA-N 0 0 202.135 1.894 10 30 BDEERN C[C@@H]1CN(C(=O)c2cc(C#N)cn2C)C[C@@H](C)O1 ZINC000081552041 388720495 /nfs/dbraw/zinc/72/04/95/388720495.db2.gz OTROPIGJCDCFJW-NXEZZACHSA-N 0 0 247.298 1.146 10 30 BDEERN N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1 ZINC000095921365 388790208 /nfs/dbraw/zinc/79/02/08/388790208.db2.gz IRHCHFJUGCVFNF-UHFFFAOYSA-N 0 0 212.208 1.619 10 30 in-vitro BDEERN CC(C)[C@@H]1OCC[C@H]1CNc1cnc(C#N)cn1 ZINC000126378258 388825780 /nfs/dbraw/zinc/82/57/80/388825780.db2.gz USSYLVOSHZRBMY-GWCFXTLKSA-N 0 0 246.314 1.821 10 30 BDEERN CC1CC(C(=O)NCC2(CC#N)CC2)C1 ZINC000555711593 388860680 /nfs/dbraw/zinc/86/06/80/388860680.db2.gz CLTBJHIOYVXLRJ-UHFFFAOYSA-N 0 0 206.289 1.843 10 30 BDEERN C=C(Cl)CNc1nc(C)nc(Cl)n1 ZINC000575492364 388939291 /nfs/dbraw/zinc/93/92/91/388939291.db2.gz DJUXCZYYMQPLMH-UHFFFAOYSA-N 0 0 219.075 1.420 10 30 BDEERN Cc1ccc(NC(=O)CN(C)[C@@H](C)C#N)cc1 ZINC000038450871 322815422 /nfs/dbraw/zinc/81/54/22/322815422.db2.gz PEMIGLJIWINFLC-NSHDSACASA-N 0 0 231.299 1.777 10 30 BDEERN N/C(CN1CCCc2ccccc21)=N\O ZINC000019429387 132324937 /nfs/dbraw/zinc/32/49/37/132324937.db2.gz XHIAFIVGMVDLDA-UHFFFAOYSA-N 0 0 205.261 1.186 10 30 BDEERN N/C(CCCN1CCCc2ccccc21)=N\O ZINC000019481931 132325356 /nfs/dbraw/zinc/32/53/56/132325356.db2.gz HJLKHJIWMGIRKS-UHFFFAOYSA-N 0 0 233.315 1.966 10 30 BDEERN N#Cc1ccc(N2C(=O)CCCC2=O)cc1 ZINC000020362174 132331369 /nfs/dbraw/zinc/33/13/69/132331369.db2.gz YFEPGIBBKNUMQG-UHFFFAOYSA-N 0 0 214.224 1.602 10 30 BDEERN C[C@H](CN1CCCc2ccccc21)/C(N)=N/O ZINC000036678212 132342255 /nfs/dbraw/zinc/34/22/55/132342255.db2.gz UVHKNHFUNHYZEY-SNVBAGLBSA-N 0 0 233.315 1.822 10 30 BDEERN N#Cc1ccccc1N1CCC(CC(N)=O)CC1 ZINC000042252741 132350928 /nfs/dbraw/zinc/35/09/28/132350928.db2.gz FQXKOKMZINQTHE-UHFFFAOYSA-N 0 0 243.310 1.650 10 30 BDEERN N#Cc1ccc2c(c1)N1CCCC[C@@H]1C(=O)N2 ZINC000043016101 132352913 /nfs/dbraw/zinc/35/29/13/132352913.db2.gz ZPVHXKODTCBGCF-LLVKDONJSA-N 0 0 227.267 1.869 10 30 BDEERN C[C@H]1CCc2ccccc2N1C[C@H](N)C#N ZINC000045282946 132354643 /nfs/dbraw/zinc/35/46/43/132354643.db2.gz OLOYQRWTRWXYCI-CMPLNLGQSA-N 0 0 215.300 1.679 10 30 BDEERN C[C@@H](CC#N)N1CCN(c2ccccn2)CC1 ZINC000048246529 132355276 /nfs/dbraw/zinc/35/52/76/132355276.db2.gz YOVCCIWRTFMGKR-LBPRGKRZSA-N 0 0 230.315 1.506 10 30 BDEERN C[C@H](C#N)N1CCCc2ccc(N)cc21 ZINC000051296855 132359820 /nfs/dbraw/zinc/35/98/20/132359820.db2.gz QLUSWALOIGIPRL-SECBINFHSA-N 0 0 201.273 1.933 10 30 BDEERN Cc1cccc(N2CCC(C=O)CC2)n1 ZINC000054268540 132363751 /nfs/dbraw/zinc/36/37/51/132363751.db2.gz XBUHJHCKRPGPKB-UHFFFAOYSA-N 0 0 204.273 1.805 10 30 BDEERN O=C[C@H]1CCCCN1c1ccc([N+](=O)[O-])nc1 ZINC000054268197 132363767 /nfs/dbraw/zinc/36/37/67/132363767.db2.gz WWUWMVZCHZNBMN-SNVBAGLBSA-N 0 0 235.243 1.548 10 30 BDEERN N#Cc1cc(N2CCOCC2)c2c(n1)CCCN2 ZINC000064871543 132389667 /nfs/dbraw/zinc/38/96/67/132389667.db2.gz FVGMSJACDHJDBU-UHFFFAOYSA-N 0 0 244.298 1.148 10 30 BDEERN CC[C@H]1OCCC[C@@H]1C(=O)N(C)CCC#N ZINC000408383403 133481035 /nfs/dbraw/zinc/48/10/35/133481035.db2.gz WXLURCLOYKSFLO-WDEREUQCSA-N 0 0 224.304 1.564 10 30 BDEERN CC[C@H](SC)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000408414008 133485841 /nfs/dbraw/zinc/48/58/41/133485841.db2.gz DRFSODUVRHUEDV-UTLUCORTSA-N 0 0 226.345 1.936 10 30 BDEERN C[C@@H]1CC[C@@H](C)N(S(=O)(=O)CCC#N)C1 ZINC000336267543 134141646 /nfs/dbraw/zinc/14/16/46/134141646.db2.gz WNDIEKGRMQAQDK-NXEZZACHSA-N 0 0 230.333 1.350 10 30 BDEERN C[C@]1(F)CCCN(S(=O)(=O)CCC#N)C1 ZINC000336300613 134142625 /nfs/dbraw/zinc/14/26/25/134142625.db2.gz YAOOPNYDVVFPIW-VIFPVBQESA-N 0 0 234.296 1.054 10 30 BDEERN C=CCCS(=O)(=O)N[C@H](CC)C(C)C ZINC000360168884 134198999 /nfs/dbraw/zinc/19/89/99/134198999.db2.gz OZNFIRLMXARYHQ-SNVBAGLBSA-N 0 0 219.350 1.917 10 30 BDEERN C=CC[C@@H](C)NS(=O)(=O)c1ccc(O)cc1 ZINC000122824803 134241433 /nfs/dbraw/zinc/24/14/33/134241433.db2.gz CHPKEWRXJGDFLN-SECBINFHSA-N 0 0 241.312 1.635 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@H]1CCCn2ncnc21 ZINC000181387386 134336281 /nfs/dbraw/zinc/33/62/81/134336281.db2.gz CKUTUCNGFADSQI-JTQLQIEISA-N 0 0 249.318 1.331 10 30 BDEERN CC#CCCNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225667913 134356709 /nfs/dbraw/zinc/35/67/09/134356709.db2.gz AWSADQLDDJHSIA-UHFFFAOYSA-N 0 0 242.278 1.324 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCC(=O)NC1CCCC1 ZINC000408103777 134392644 /nfs/dbraw/zinc/39/26/44/134392644.db2.gz BTCYCMTWHJWFJT-CMPLNLGQSA-N 0 0 235.331 1.327 10 30 BDEERN CCc1nc(C)cc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000408108295 134393914 /nfs/dbraw/zinc/39/39/14/134393914.db2.gz TXFLNYAQYPPCBU-QWRGUYRKSA-N 0 0 230.315 1.874 10 30 BDEERN C=CCNC(=O)N[C@H](C)c1nnc2n1CCCC2 ZINC000151086305 134459751 /nfs/dbraw/zinc/45/97/51/134459751.db2.gz DIEISDXMHJIMPP-SECBINFHSA-N 0 0 249.318 1.161 10 30 BDEERN C=CCCC[C@H](C)SC[C@@H](O)CO ZINC000308251130 135022152 /nfs/dbraw/zinc/02/21/52/135022152.db2.gz HLNRBZYNUNCRPL-UWVGGRQHSA-N 0 0 204.335 1.818 10 30 BDEERN CCn1nccc1CN[C@H]1CCC[C@@H]1C#N ZINC000163666374 135041245 /nfs/dbraw/zinc/04/12/45/135041245.db2.gz VMKXAHBCEWDVAN-PWSUYJOCSA-N 0 0 218.304 1.685 10 30 BDEERN Cc1cscc1C(=O)N1CCN(C)[C@H](C#N)C1 ZINC000336059473 135047357 /nfs/dbraw/zinc/04/73/57/135047357.db2.gz FPFBTISQOPKQNO-SNVBAGLBSA-N 0 0 249.339 1.336 10 30 BDEERN C[C@@H]1COC[C@@H](C)N1CCOCCC#N ZINC000339003623 135051389 /nfs/dbraw/zinc/05/13/89/135051389.db2.gz KHCBHIZVXHUMTM-GHMZBOCLSA-N 0 0 212.293 1.026 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCSC1 ZINC000250674077 135058366 /nfs/dbraw/zinc/05/83/66/135058366.db2.gz WBALXQNYOFWNEQ-LPEHRKFASA-N 0 0 224.329 1.548 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CCSCC1 ZINC000259927202 135145355 /nfs/dbraw/zinc/14/53/55/135145355.db2.gz QTRDWQAAOSJWPB-QWRGUYRKSA-N 0 0 238.356 1.938 10 30 BDEERN Cc1cnc(C(=O)N[C@@H]2CCC[C@@H]2C#N)o1 ZINC000260099369 135146779 /nfs/dbraw/zinc/14/67/79/135146779.db2.gz YNQVFJSRSHADQR-RKDXNWHRSA-N 0 0 219.244 1.405 10 30 BDEERN C=C(Br)CN1CC(O)(C2CC2)C1 ZINC000084377111 135215418 /nfs/dbraw/zinc/21/54/18/135215418.db2.gz HDDZKJOUNXQGDY-UHFFFAOYSA-N 0 0 232.121 1.352 10 30 BDEERN C[C@@H]1CCC[C@H]1C(=O)N1CCOC[C@H]1C#N ZINC000342307970 135258342 /nfs/dbraw/zinc/25/83/42/135258342.db2.gz MDSSEKREYVEJTJ-GMTAPVOTSA-N 0 0 222.288 1.174 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000343063875 135355212 /nfs/dbraw/zinc/35/52/12/135355212.db2.gz HJQPVRUEDNQQAO-GXSJLCMTSA-N 0 0 244.298 1.341 10 30 BDEERN Cn1ncnc1CNc1cc(Cl)ccc1C#N ZINC000088572250 135523690 /nfs/dbraw/zinc/52/36/90/135523690.db2.gz ULLHEBMBSWUDEY-UHFFFAOYSA-N 0 0 247.689 1.952 10 30 BDEERN Cc1nc(C)c(C(=O)N[C@H]2CCC[C@H]2C#N)o1 ZINC000093695695 135536242 /nfs/dbraw/zinc/53/62/42/135536242.db2.gz SYKQNOLOIWWGQE-UWVGGRQHSA-N 0 0 233.271 1.714 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@H]2C#N)n(C)n1 ZINC000090121405 135545166 /nfs/dbraw/zinc/54/51/66/135545166.db2.gz YDASCWMPCVVBHW-VHSXEESVSA-N 0 0 232.287 1.151 10 30 BDEERN N#Cc1cccc(C(=O)N[C@@H]2CCC[C@H]2C#N)c1 ZINC000061889029 135564001 /nfs/dbraw/zinc/56/40/01/135564001.db2.gz JOMXMEZLANKYLY-QWHCGFSZSA-N 0 0 239.278 1.980 10 30 BDEERN Cc1cc(C#N)nc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000231902685 135640707 /nfs/dbraw/zinc/64/07/07/135640707.db2.gz JOYYHMYBQLYZFQ-ZYHUDNBSSA-N 0 0 246.314 1.620 10 30 BDEERN C=C(C)C(=O)OCCCP(=O)(OC)OC ZINC000165320921 397749562 /nfs/dbraw/zinc/74/95/62/397749562.db2.gz DWTZLSYBSCKKQK-UHFFFAOYSA-N 0 0 236.204 1.982 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CCC(F)(F)C1 ZINC000307176030 398004825 /nfs/dbraw/zinc/00/48/25/398004825.db2.gz GTNDTWUBECVOKX-NTSWFWBYSA-N 0 0 209.261 1.609 10 30 BDEERN O=C(C#CBr)NC1(C2CCC2)CC1 ZINC000575595324 398007671 /nfs/dbraw/zinc/00/76/71/398007671.db2.gz CBQZXNRLINTJNL-UHFFFAOYSA-N 0 0 242.116 1.791 10 30 BDEERN CN(CC1CC(O)C1)c1cccc(F)c1C#N ZINC000093406672 398011443 /nfs/dbraw/zinc/01/14/43/398011443.db2.gz HSOLNCCTGZWMIO-UHFFFAOYSA-N 0 0 234.274 1.904 10 30 BDEERN CC(C)N1CCC[C@H](N[C@@H]2CCC[C@@H]2C#N)C1=O ZINC000408197151 398030659 /nfs/dbraw/zinc/03/06/59/398030659.db2.gz HBJWPROYHYDFNG-UPJWGTAASA-N 0 0 249.358 1.668 10 30 BDEERN Cc1n[nH]c(C)c1CN[C@H]1CCC[C@@H]1C#N ZINC000061892015 398107506 /nfs/dbraw/zinc/10/75/06/398107506.db2.gz SKLFUJMQCSQSDG-PWSUYJOCSA-N 0 0 218.304 1.808 10 30 BDEERN COC(=O)c1occc1CN[C@H]1CCC[C@H]1C#N ZINC000061892385 398108186 /nfs/dbraw/zinc/10/81/86/398108186.db2.gz BNYRHSMVRHSKMP-ONGXEEELSA-N 0 0 248.282 1.848 10 30 BDEERN CC(C)COC(=O)N(CC/C(N)=N/O)C(C)C ZINC000042529796 167020905 /nfs/dbraw/zinc/02/09/05/167020905.db2.gz UHLDALGRZKLPPS-UHFFFAOYSA-N 0 0 245.323 1.626 10 30 BDEERN C[C@H](CC#N)NC(=O)C1C[C@H](C)O[C@@H](C)C1 ZINC000247066927 322869881 /nfs/dbraw/zinc/86/98/81/322869881.db2.gz VNPMVQRHZCQKGU-UTLUCORTSA-N 0 0 224.304 1.608 10 30 BDEERN CC(C)N[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175706 167130909 /nfs/dbraw/zinc/13/09/09/167130909.db2.gz IYVIXFUXIOCWIF-JTQLQIEISA-N 0 0 218.256 1.978 10 30 BDEERN CC(C)S(=O)(=O)Cc1ncc(C#N)s1 ZINC000082416612 167317371 /nfs/dbraw/zinc/31/73/71/167317371.db2.gz NJCNWROPURFDOU-UHFFFAOYSA-N 0 0 230.314 1.338 10 30 BDEERN C#CCNC(=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000153280146 166175823 /nfs/dbraw/zinc/17/58/23/166175823.db2.gz MUHOGAXFYBASAR-NSHDSACASA-N 0 0 232.287 1.280 10 30 BDEERN C#CCN[C@](C)(C(=O)OC)c1ccccc1OC ZINC000051964223 166192486 /nfs/dbraw/zinc/19/24/86/166192486.db2.gz UDVIAEMEXWRFPW-AWEZNQCLSA-N 0 0 247.294 1.306 10 30 BDEERN C#CCNc1cc(-c2ccccc2)nc2nncn21 ZINC000006743002 166193606 /nfs/dbraw/zinc/19/36/06/166193606.db2.gz DTAOPSAKCATMCM-UHFFFAOYSA-N 0 0 249.277 1.836 10 30 BDEERN C=CCN(C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000153699631 166316090 /nfs/dbraw/zinc/31/60/90/166316090.db2.gz KFMZRZVHWXTCGY-VHSXEESVSA-N 0 0 212.293 1.381 10 30 BDEERN C=CCNC(=O)/C=C/c1ccc([N+](=O)[O-])o1 ZINC000007949381 166361264 /nfs/dbraw/zinc/36/12/64/166361264.db2.gz LZNXAZARPJNDDJ-HWKANZROSA-N 0 0 222.200 1.503 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1ccccc1COC ZINC000049508612 166384389 /nfs/dbraw/zinc/38/43/89/166384389.db2.gz JARMQHKXUXWZLG-LLVKDONJSA-N 0 0 248.326 1.936 10 30 BDEERN C=CCNC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C2=O ZINC000002666729 166386576 /nfs/dbraw/zinc/38/65/76/166386576.db2.gz XHVQAJXGJKPGEL-ZANVPECISA-N 0 0 221.300 1.684 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1ccccc1F ZINC000020313686 166389287 /nfs/dbraw/zinc/38/92/87/166389287.db2.gz ZTKDDIQWNFACFC-VIFPVBQESA-N 0 0 222.263 1.928 10 30 BDEERN C=CCNC(=O)c1cc(OC)ccc1N ZINC000040308684 166392088 /nfs/dbraw/zinc/39/20/88/166392088.db2.gz QGUOBMKHWYLPIV-UHFFFAOYSA-N 0 0 206.245 1.193 10 30 BDEERN C=CCNC(=S)N1N=N[C@@H]2C=CC=C[C@H]21 ZINC000025721800 166395115 /nfs/dbraw/zinc/39/51/15/166395115.db2.gz MGQQLWVUDCGAHI-RKDXNWHRSA-N 0 0 220.301 1.593 10 30 BDEERN C=CCNC(=S)N1N=N[C@H]2C=CC=C[C@H]21 ZINC000025721806 166395266 /nfs/dbraw/zinc/39/52/66/166395266.db2.gz MGQQLWVUDCGAHI-DTWKUNHWSA-N 0 0 220.301 1.593 10 30 BDEERN C=CCNS(=O)(=O)c1cc(C)c(C)c(N)c1 ZINC000040316105 166401384 /nfs/dbraw/zinc/40/13/84/166401384.db2.gz NLIFHYNNYUCCHS-UHFFFAOYSA-N 0 0 240.328 1.350 10 30 BDEERN C=CCNS(=O)(=O)c1ccc(N)cc1Cl ZINC000040316090 166403492 /nfs/dbraw/zinc/40/34/92/166403492.db2.gz OJQYITLGEIINSU-UHFFFAOYSA-N 0 0 246.719 1.387 10 30 BDEERN CC(C)(C)NC(=O)N(CC/C(N)=N/O)C1CC1 ZINC000042547729 166617693 /nfs/dbraw/zinc/61/76/93/166617693.db2.gz ZZMAUAOWIRNUMS-UHFFFAOYSA-N 0 0 242.323 1.095 10 30 BDEERN CC(C)CCCNC(=O)[C@@H](/C(N)=N/O)C(C)C ZINC000062101353 166809960 /nfs/dbraw/zinc/80/99/60/166809960.db2.gz HJTBDSXTKQYCNV-SNVBAGLBSA-N 0 0 243.351 1.557 10 30 BDEERN CC(C)NC(=O)CN(C)[C@H]1CCCC[C@@H]1C#N ZINC000042607491 167048711 /nfs/dbraw/zinc/04/87/11/167048711.db2.gz IPNHKPDMGNSDCH-NEPJUHHUSA-N 0 0 237.347 1.525 10 30 BDEERN CC(C)(C(=O)NCC1(C)CCCC1)/C(N)=N/O ZINC000104448619 168028767 /nfs/dbraw/zinc/02/87/67/168028767.db2.gz XSBSAQLAGFPVDH-UHFFFAOYSA-N 0 0 241.335 1.456 10 30 BDEERN Cc1ccc(N[C@@H]2CCO[C@@H]2C)nc1C#N ZINC000302673129 411389033 /nfs/dbraw/zinc/38/90/33/411389033.db2.gz SKDUCHXVRCMJBB-NXEZZACHSA-N 0 0 217.272 1.851 10 30 BDEERN CCC(=O)Nc1ccc(C#CCCO)cc1F ZINC000037550112 168244357 /nfs/dbraw/zinc/24/43/57/168244357.db2.gz KPFXDQAFZADQNZ-UHFFFAOYSA-N 0 0 235.258 1.908 10 30 BDEERN CCC(=O)Nc1ccc(F)cc1C#CCCO ZINC000037550436 168244737 /nfs/dbraw/zinc/24/47/37/168244737.db2.gz UNPRMVBAKMOYLD-UHFFFAOYSA-N 0 0 235.258 1.908 10 30 BDEERN CCN1CN(c2cc(C)nc(C)c2C#N)CC1=O ZINC000302753145 170027125 /nfs/dbraw/zinc/02/71/25/170027125.db2.gz VVMHSBLMOBWZJD-UHFFFAOYSA-N 0 0 244.298 1.196 10 30 BDEERN CCNC(=O)N[C@H](C)c1ccc(C#CCO)cc1 ZINC000049589892 170082586 /nfs/dbraw/zinc/08/25/86/170082586.db2.gz DMXZDKVMVYTGHU-LLVKDONJSA-N 0 0 246.310 1.411 10 30 BDEERN CCNC(=O)Nc1cccc(C#CCCO)c1 ZINC000037551831 170085366 /nfs/dbraw/zinc/08/53/66/170085366.db2.gz QEBADNQSGSPCHD-UHFFFAOYSA-N 0 0 232.283 1.562 10 30 BDEERN CCNC(=S)N/N=C1\C[C@H]2CC=C[C@H]12 ZINC000004947140 170105135 /nfs/dbraw/zinc/10/51/35/170105135.db2.gz KXATXWFVTVRIEU-FINVEZQKSA-N 0 0 209.318 1.422 10 30 BDEERN CCN[C@@H](C#N)c1ccc(OC)c(O)c1 ZINC000020379611 170138176 /nfs/dbraw/zinc/13/81/76/170138176.db2.gz YATBXRGHUHKIPX-VIFPVBQESA-N 0 0 206.245 1.575 10 30 BDEERN CCOC(=O)[C@H](C#N)c1ccc(C)cn1 ZINC000091369075 170263952 /nfs/dbraw/zinc/26/39/52/170263952.db2.gz CENQRIFSACLYNK-SECBINFHSA-N 0 0 204.229 1.560 10 30 BDEERN CCOC(=O)[C@H](C#N)c1nc(C)cs1 ZINC000075619474 170264178 /nfs/dbraw/zinc/26/41/78/170264178.db2.gz AECFODDUWFRCBG-SSDOTTSWSA-N 0 0 210.258 1.622 10 30 BDEERN C=CCS(=O)(=O)N(C)C[C@@H]1CC[C@H]2C[C@H]2C1 ZINC000664030002 411820875 /nfs/dbraw/zinc/82/08/75/411820875.db2.gz UNRSUVANZKIJCI-GRYCIOLGSA-N 0 0 243.372 1.870 10 30 BDEERN CC[C@@H](C)N[C@@]1(C#N)CCN(C2CC2)C1 ZINC000061991122 170757166 /nfs/dbraw/zinc/75/71/66/170757166.db2.gz JJQORFNYGHFAMM-ZYHUDNBSSA-N 0 0 207.321 1.505 10 30 BDEERN CC[C@@H](CC#N)NC(=O)c1ccc(N)c(F)c1 ZINC000063011067 170811754 /nfs/dbraw/zinc/81/17/54/170811754.db2.gz DAJKZWMGZZLSTO-VIFPVBQESA-N 0 0 235.262 1.830 10 30 BDEERN CC[C@@H]1COCCN1C(=O)C1(C#N)CCCC1 ZINC000044765899 171103520 /nfs/dbraw/zinc/10/35/20/171103520.db2.gz RSJFLTHNLGGGSQ-LLVKDONJSA-N 0 0 236.315 1.708 10 30 BDEERN CC[C@H](C#N)C(=O)NCC[C@@H]1CCCO1 ZINC000044828001 171218214 /nfs/dbraw/zinc/21/82/14/171218214.db2.gz LQTHCESZYXLJQV-ZJUUUORDSA-N 0 0 210.277 1.221 10 30 BDEERN CC[C@H](C#N)N1CCN(CCCC#N)CC1 ZINC000070995536 171219021 /nfs/dbraw/zinc/21/90/21/171219021.db2.gz GNUOVWHNYWHYEM-GFCCVEGCSA-N 0 0 220.320 1.210 10 30 BDEERN CC[C@H](C)NC(=O)c1cc(C#CCO)ccc1F ZINC000037568553 171336188 /nfs/dbraw/zinc/33/61/88/171336188.db2.gz AJIYVZQWFDQFQB-JTQLQIEISA-N 0 0 249.285 1.698 10 30 BDEERN CN(C(=O)c1cncc(C#CCCO)c1)C1CC1 ZINC000049628650 172346952 /nfs/dbraw/zinc/34/69/52/172346952.db2.gz DLBCQPXPZAZIBT-UHFFFAOYSA-N 0 0 244.294 1.050 10 30 BDEERN CN(C)C=CC(=O)c1n[nH]c2ccccc21 ZINC000089196170 172351281 /nfs/dbraw/zinc/35/12/81/172351281.db2.gz QUCCWCZJYAXBIW-BQYQJAHWSA-N 0 0 215.256 1.821 10 30 BDEERN CN(C)C(=O)CN[C@@H]1CCCCC[C@@H]1C#N ZINC000054824909 172370691 /nfs/dbraw/zinc/37/06/91/172370691.db2.gz VTMJWBRSBBSWIC-GHMZBOCLSA-N 0 0 223.320 1.137 10 30 BDEERN CN(C)C(=O)c1ccc(F)cc1C#CCCO ZINC000037569006 172389693 /nfs/dbraw/zinc/38/96/93/172389693.db2.gz MCZJDOVRSQZDEO-UHFFFAOYSA-N 0 0 235.258 1.261 10 30 BDEERN CN(C)c1ccc(N)cc1C(=O)OCC#N ZINC000041047847 172555206 /nfs/dbraw/zinc/55/52/06/172555206.db2.gz QCYNTZFSXLLHQZ-UHFFFAOYSA-N 0 0 219.244 1.015 10 30 BDEERN CN1CC[C@@](C#N)(Nc2ccccc2F)C1 ZINC000061990920 173136039 /nfs/dbraw/zinc/13/60/39/173136039.db2.gz CFAGLFCFQNABMP-LBPRGKRZSA-N 0 0 219.263 1.835 10 30 BDEERN CNC(=O)CNc1cc(C)ccc1C#N ZINC000051578905 173278733 /nfs/dbraw/zinc/27/87/33/173278733.db2.gz JQUSPLQFPRDKFM-UHFFFAOYSA-N 0 0 203.245 1.025 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(C#N)c(Cl)c1 ZINC000037393413 173295694 /nfs/dbraw/zinc/29/56/94/173295694.db2.gz ZZBNYUYDJJJNDD-SSDOTTSWSA-N 0 0 237.690 1.758 10 30 BDEERN CN[C@@H](C#N)c1ccc2c(c1)OCCO2 ZINC000020175557 173410545 /nfs/dbraw/zinc/41/05/45/173410545.db2.gz PFHDORQIWWCIDS-VIFPVBQESA-N 0 0 204.229 1.242 10 30 BDEERN CN[C@H](C#N)COc1ccccc1OC ZINC000019666164 173441171 /nfs/dbraw/zinc/44/11/71/173441171.db2.gz KFRXCSPCEYULPF-SECBINFHSA-N 0 0 206.245 1.186 10 30 BDEERN CN[C@H](C#N)CCOc1cccc(C)c1[N+](=O)[O-] ZINC000062449143 173441675 /nfs/dbraw/zinc/44/16/75/173441675.db2.gz JQFMPLHBEAEQPC-JTQLQIEISA-N 0 0 249.270 1.784 10 30 BDEERN CN[C@](C)(C#N)CN1CCOc2ccccc2C1 ZINC000063013178 173469722 /nfs/dbraw/zinc/46/97/22/173469722.db2.gz SCNDAQCERLREJW-CQSZACIVSA-N 0 0 245.326 1.383 10 30 BDEERN COC(=O)c1coc(-c2cccc(C#N)c2)n1 ZINC000095347839 173911259 /nfs/dbraw/zinc/91/12/59/173911259.db2.gz KJKNBDLOJVEXGD-UHFFFAOYSA-N 0 0 228.207 2.000 10 30 BDEERN COC1=C(OC)C(=O)C(N=[N+]=[N-])=C(C)C1=O ZINC000072105431 174013184 /nfs/dbraw/zinc/01/31/84/174013184.db2.gz SPZZPGSQOAGBKK-UHFFFAOYSA-N 0 0 223.188 1.227 10 30 BDEERN COCCC(=O)[C@H](C#N)c1ccccc1OC ZINC000036931134 174138538 /nfs/dbraw/zinc/13/85/38/174138538.db2.gz CXOKAUPCLYMLHR-LLVKDONJSA-N 0 0 233.267 1.908 10 30 BDEERN COCCN(CC(C)C)c1ncc(N)cc1C#N ZINC000042370144 174288438 /nfs/dbraw/zinc/28/84/38/174288438.db2.gz SPTBBJJEGBMMTP-UHFFFAOYSA-N 0 0 248.330 1.644 10 30 BDEERN COCCN(CCC#N)c1ncccc1N ZINC000070917071 174289601 /nfs/dbraw/zinc/28/96/01/174289601.db2.gz DQSLZZYDVFDLBL-UHFFFAOYSA-N 0 0 220.276 1.030 10 30 BDEERN COCCN(CCC#N)C(=O)NC(C)(C)C ZINC000070845749 174289832 /nfs/dbraw/zinc/28/98/32/174289832.db2.gz WFZXVIBJXGHMSX-UHFFFAOYSA-N 0 0 227.308 1.357 10 30 BDEERN COCCN(c1ccnc(C#N)c1)[C@@H](C)COC ZINC000061815130 174302920 /nfs/dbraw/zinc/30/29/20/174302920.db2.gz GWDGXZCUABZXCI-NSHDSACASA-N 0 0 249.314 1.441 10 30 BDEERN COCCN[C@H](C#N)c1ccc(OC)cc1 ZINC000020173475 174338937 /nfs/dbraw/zinc/33/89/37/174338937.db2.gz VLYGHSKCRDSNNK-GFCCVEGCSA-N 0 0 220.272 1.496 10 30 BDEERN COc1cc([C@@H](C#N)NCC2CC2)ccc1O ZINC000037946875 175013481 /nfs/dbraw/zinc/01/34/81/175013481.db2.gz YOUWIFBWNFMXCR-LLVKDONJSA-N 0 0 232.283 1.965 10 30 BDEERN COc1ccc(C)cc1C(=O)NCCC#N ZINC000048521437 175073392 /nfs/dbraw/zinc/07/33/92/175073392.db2.gz CQVXRKOZBXIYSV-UHFFFAOYSA-N 0 0 218.256 1.647 10 30 BDEERN COc1ccc(OC)c(CCNCC#N)c1 ZINC000057501563 175165083 /nfs/dbraw/zinc/16/50/83/175165083.db2.gz OPIVCRRLQJFYSW-UHFFFAOYSA-N 0 0 220.272 1.359 10 30 BDEERN COc1ccc([C@@H]2OC[C@@H](C)[C@H](C=O)O2)cc1 ZINC000034445006 175186398 /nfs/dbraw/zinc/18/63/98/175186398.db2.gz MNQAPGBMXMPHSL-JIMOISOXSA-N 0 0 236.267 1.944 10 30 BDEERN COc1ccc([C@H](N)CC#N)c(OC)c1 ZINC000071510023 175191009 /nfs/dbraw/zinc/19/10/09/175191009.db2.gz IASCVOHGPBVPFH-SNVBAGLBSA-N 0 0 206.245 1.617 10 30 BDEERN COc1ccc2c(c1OC)CCN[C@@H]2CC#N ZINC000031719469 175221635 /nfs/dbraw/zinc/22/16/35/175221635.db2.gz KSAYFZYVVFNGIK-LLVKDONJSA-N 0 0 232.283 1.804 10 30 BDEERN COc1cccc(OCC[C@@H](N)C#N)c1 ZINC000019666554 175283321 /nfs/dbraw/zinc/28/33/21/175283321.db2.gz HKILZIZGABIMRU-SECBINFHSA-N 0 0 206.245 1.315 10 30 BDEERN COc1cccc([C@@H](C#N)N(C)C)c1OC ZINC000019934977 175285626 /nfs/dbraw/zinc/28/56/26/175285626.db2.gz UAFYFKZXWPHUAF-SNVBAGLBSA-N 0 0 220.272 1.830 10 30 BDEERN COc1ccccc1/N=C1/NC(=O)[C@H](C)S1 ZINC000011638009 175315412 /nfs/dbraw/zinc/31/54/12/175315412.db2.gz VSVKISJDZWPHFM-ZETCQYMHSA-N 0 0 236.296 1.934 10 30 BDEERN CS(=O)(=O)/C=C\c1ccc(C#N)cc1 ZINC000111348418 175418073 /nfs/dbraw/zinc/41/80/73/175418073.db2.gz OCMYULRMYODANI-SREVYHEPSA-N 0 0 207.254 1.574 10 30 BDEERN CSc1[nH]c2ncnc(N)c2c1C#N ZINC000005423379 175590253 /nfs/dbraw/zinc/59/02/53/175590253.db2.gz INBCGUVRKHEUDA-UHFFFAOYSA-N 0 0 205.246 1.085 10 30 BDEERN C[C@@H](C#N)N1C(=O)CC2(CCCCCC2)C1=O ZINC000040222427 175597870 /nfs/dbraw/zinc/59/78/70/175597870.db2.gz ZUSROVIOKFSNKM-JTQLQIEISA-N 0 0 234.299 1.998 10 30 BDEERN C[C@@H](C/C(N)=N/O)NC(=O)c1ccccc1F ZINC000050388785 175632009 /nfs/dbraw/zinc/63/20/09/175632009.db2.gz OJKFVWLGBQVHCE-ZETCQYMHSA-N 0 0 239.250 1.081 10 30 BDEERN C[C@@H](OCC/C(N)=N/O)c1ccccc1 ZINC000019438990 176002662 /nfs/dbraw/zinc/00/26/62/176002662.db2.gz CRKXZOBHVUXRLJ-SECBINFHSA-N 0 0 208.261 1.901 10 30 BDEERN C[C@@H](c1ccc(N)cc1)N(CC#N)CC#N ZINC000040908744 176014977 /nfs/dbraw/zinc/01/49/77/176014977.db2.gz DNHQBEKYMREIEO-JTQLQIEISA-N 0 0 214.272 1.679 10 30 BDEERN C[C@@H]1C(=O)[C@H](C#N)CN1C(=O)OC(C)(C)C ZINC000095756389 176047717 /nfs/dbraw/zinc/04/77/17/176047717.db2.gz SAGXHNJYGHDMQI-HTQZYQBOSA-N 0 0 224.260 1.334 10 30 BDEERN C[C@@H]1CC(=O)N(c2ccc(OCC#N)cc2)C1=O ZINC000038051898 176049536 /nfs/dbraw/zinc/04/95/36/176049536.db2.gz QWSVJTCPVFJQOT-SECBINFHSA-N 0 0 244.250 1.488 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)NCc1ccc(C#N)cc1 ZINC000160271736 176191694 /nfs/dbraw/zinc/19/16/94/176191694.db2.gz GTYQNYJKJLKEQH-MFKMUULPSA-N 0 0 244.294 1.599 10 30 BDEERN C[C@@H]1CCc2c(C#N)c(=O)n(C)cc2C1 ZINC000072416823 176239813 /nfs/dbraw/zinc/23/98/13/176239813.db2.gz CNAFAXOUIDMMTD-MRVPVSSYSA-N 0 0 202.257 1.382 10 30 BDEERN C[C@@](C#N)(NN)c1ccc(Br)cc1 ZINC000057533304 176508088 /nfs/dbraw/zinc/50/80/88/176508088.db2.gz GJEJDMPLQQJTEJ-VIFPVBQESA-N 0 0 240.104 1.651 10 30 BDEERN C[C@H](C#N)CN(C)C(=O)Cc1ccc(N)cc1 ZINC000037823295 176551988 /nfs/dbraw/zinc/55/19/88/176551988.db2.gz IDXWFRSPGDXHIK-SNVBAGLBSA-N 0 0 231.299 1.429 10 30 BDEERN C[C@H](c1cccc(C#CCO)c1)N1CCCC1=O ZINC000049591018 177035400 /nfs/dbraw/zinc/03/54/00/177035400.db2.gz HWQFRJFGMBGBHJ-GFCCVEGCSA-N 0 0 243.306 1.714 10 30 BDEERN C[C@H]1CC(=O)N(c2cccc(OCC#N)c2)C1=O ZINC000103104988 177062325 /nfs/dbraw/zinc/06/23/25/177062325.db2.gz IWOAWVGEXMWLCT-VIFPVBQESA-N 0 0 244.250 1.488 10 30 BDEERN C[C@H]1CC(=O)N(c2cccc(C#N)c2)C1=O ZINC000103378756 177062365 /nfs/dbraw/zinc/06/23/65/177062365.db2.gz VESJKSCSQKSSRI-QMMMGPOBSA-N 0 0 214.224 1.458 10 30 BDEERN C[C@H]1CCCN1CC(=O)Nc1ccccc1C#N ZINC000037910736 177109713 /nfs/dbraw/zinc/10/97/13/177109713.db2.gz LJUFOWXUFICINI-NSHDSACASA-N 0 0 243.310 1.981 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)[nH]1 ZINC000154419362 177298164 /nfs/dbraw/zinc/29/81/64/177298164.db2.gz UDPCNHYYYZDABY-DTORHVGOSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1C[C@@H]1CN(C)c1ccccc1/C(N)=N/O ZINC000104415215 177342485 /nfs/dbraw/zinc/34/24/85/177342485.db2.gz PNSRKOSLWTVNFU-VHSXEESVSA-N 0 0 233.315 1.873 10 30 BDEERN C[C@H]1C[C@H]1CN(C)c1ccccc1/C(N)=N/O ZINC000104415220 177379467 /nfs/dbraw/zinc/37/94/67/177379467.db2.gz PNSRKOSLWTVNFU-UWVGGRQHSA-N 0 0 233.315 1.873 10 30 BDEERN O=C1Nc2cc(F)cc(F)c2[C@H]1S ZINC000757160801 586432008 /nfs/dbraw/zinc/43/20/08/586432008.db2.gz QJPASAMSZFZQRC-SSDOTTSWSA-N 0 0 201.197 1.888 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1CC1(Cl)Cl ZINC000125469991 590165307 /nfs/dbraw/zinc/16/53/07/590165307.db2.gz DGYHZMMPOZPYHK-RFZPGFLSSA-N 0 0 207.060 1.208 10 30 BDEERN C[C@H]1CC[C@H](C(=O)N(C)C2(C#N)CCC2)O1 ZINC000150816234 322998887 /nfs/dbraw/zinc/99/88/87/322998887.db2.gz GMRYHMQVUDYHQY-VHSXEESVSA-N 0 0 222.288 1.459 10 30 BDEERN C[C@H]1CC(CNc2ccnc(C#N)n2)C[C@H](C)O1 ZINC000570106674 323050013 /nfs/dbraw/zinc/05/00/13/323050013.db2.gz MLKXGGDKFWHESW-UWVGGRQHSA-N 0 0 246.314 1.386 10 30 BDEERN N#CCC1(O)CCN(c2ccccc2)CC1 ZINC000236479077 323946206 /nfs/dbraw/zinc/94/62/06/323946206.db2.gz UFRKKVUGURUBHY-UHFFFAOYSA-N 0 0 216.284 1.932 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000233357227 324209913 /nfs/dbraw/zinc/20/99/13/324209913.db2.gz CJGIOFUWACNYRV-GMTAPVOTSA-N 0 0 209.289 1.472 10 30 BDEERN C[C@@H]1CC[C@@H](C(=O)NCc2ccc(C#N)cc2)O1 ZINC000127806340 324789318 /nfs/dbraw/zinc/78/93/18/324789318.db2.gz AWRIMUSPNNQJGE-MFKMUULPSA-N 0 0 244.294 1.742 10 30 BDEERN C[C@H]1CC[C@H](C(=O)NC2(C#N)CCCC2)O1 ZINC000130466454 325054492 /nfs/dbraw/zinc/05/44/92/325054492.db2.gz PIKIZOGFIIMVOZ-VHSXEESVSA-N 0 0 222.288 1.506 10 30 BDEERN COC(=O)[C@H]1O[C@]12CCc1cc(F)ccc12 ZINC000166578330 582641633 /nfs/dbraw/zinc/64/16/33/582641633.db2.gz VOECTBPQYJDXSB-PWSUYJOCSA-N 0 0 222.215 1.539 10 30 BDEERN C=CC[C@@H](CO)Nc1nccc(C#N)c1[N+](=O)[O-] ZINC000302148862 534318860 /nfs/dbraw/zinc/31/88/60/534318860.db2.gz SMZGLJKKJMJEDZ-VIFPVBQESA-N 0 0 248.242 1.210 10 30 BDEERN C=CCNc1nc(N)c(C(=O)OC)s1 ZINC000229006261 518964082 /nfs/dbraw/zinc/96/40/82/518964082.db2.gz IZRITOAQWCFZHU-UHFFFAOYSA-N 0 0 213.262 1.110 10 30 BDEERN CC(C)(C)OC(=O)CCCOS(C)(=O)=O ZINC000199889751 534741006 /nfs/dbraw/zinc/74/10/06/534741006.db2.gz KDRGPISGVWGJSP-UHFFFAOYSA-N 0 0 238.305 1.085 10 30 BDEERN CS(=O)(=O)OC[C@@H]1CCCC(F)(F)C1 ZINC000252513922 525231914 /nfs/dbraw/zinc/23/19/14/525231914.db2.gz AWOIVAXWWROAJA-SSDOTTSWSA-N 0 0 228.260 1.788 10 30 BDEERN CC(C)OCC(C)(C)Nc1cncc(C#N)n1 ZINC000401207762 527906469 /nfs/dbraw/zinc/90/64/69/527906469.db2.gz KUDSQVAXVACKMH-UHFFFAOYSA-N 0 0 234.303 1.964 10 30 BDEERN CCOC(=O)[C@H](C#N)CCc1cccnc1 ZINC000136063633 535601606 /nfs/dbraw/zinc/60/16/06/535601606.db2.gz SQLATHLCIOXLDN-NSHDSACASA-N 0 0 218.256 1.717 10 30 BDEERN CCc1noc(C)c1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000335852802 535874870 /nfs/dbraw/zinc/87/48/70/535874870.db2.gz MYBOWIPDSKAZQW-MWLCHTKSSA-N 0 0 247.298 1.968 10 30 BDEERN C[C@@H]1COc2ccccc2[C@@]12O[C@@H]2C#N ZINC000307016207 566277597 /nfs/dbraw/zinc/27/75/97/566277597.db2.gz RCRTUDNLPGOYFB-FXAINCCUSA-N 0 0 201.225 1.833 10 30 BDEERN COC(=O)[C@]1(Cl)OC12Cc1ccccc1C2 ZINC000234590527 582460273 /nfs/dbraw/zinc/46/02/73/582460273.db2.gz NMUMGDLANAULDG-LBPRGKRZSA-N 0 0 238.670 1.662 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H](C(C)(C)C)NC1=S ZINC000757133409 582509658 /nfs/dbraw/zinc/50/96/58/582509658.db2.gz IAPOBNJYXLAGRZ-YUMQZZPRSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@@H]([C@H](C)CC)NC1=S ZINC000757133992 582510663 /nfs/dbraw/zinc/51/06/63/582510663.db2.gz KGTQWLCOIDGEOI-HRDYMLBCSA-N 0 0 226.345 1.692 10 30 BDEERN C#CCC(C)(C)Nc1cc[nH+]cc1C(=O)[O-] ZINC000757177297 582552256 /nfs/dbraw/zinc/55/22/56/582552256.db2.gz VYATYDDTMBEBPZ-UHFFFAOYSA-N 0 0 218.256 1.416 10 30 BDEERN N#Cc1ccc(NC[C@@H]2CCC[C@@H]2O)c(CO)c1 ZINC000892705846 582961817 /nfs/dbraw/zinc/96/18/17/582961817.db2.gz SRAJSOOCUDZECC-FZMZJTMJSA-N 0 0 246.310 1.623 10 30 BDEERN CCC#CCCC(C(=O)OCC)C(=O)OCC ZINC000200323818 588973674 /nfs/dbraw/zinc/97/36/74/588973674.db2.gz BPMCHORVGKJJFF-UHFFFAOYSA-N 0 0 240.299 1.922 10 30 BDEERN O=C1Nc2c(cc(F)cc2F)[C@@H]1S ZINC000757161000 586432234 /nfs/dbraw/zinc/43/22/34/586432234.db2.gz VFXLOVKBMVXREX-ZETCQYMHSA-N 0 0 201.197 1.888 10 30 BDEERN C#CCOCCC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000119500963 589295299 /nfs/dbraw/zinc/29/52/99/589295299.db2.gz KUOLBUPZZQJFFF-NSHDSACASA-N 0 0 235.283 1.805 10 30 BDEERN C[C@H]1CC[C@H](C(=O)OCC2(CC#N)CC2)O1 ZINC000125396194 590163106 /nfs/dbraw/zinc/16/31/06/590163106.db2.gz PVHSQLAZBRMGRN-VHSXEESVSA-N 0 0 223.272 1.791 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000125755188 590187394 /nfs/dbraw/zinc/18/73/94/590187394.db2.gz TUXBRIKJTHFVFS-ILFKPUCNSA-N 0 0 245.238 1.636 10 30 BDEERN C#CC[C@H](OC(=O)[C@H]1CC[C@@H](C)O1)C1CC1 ZINC000126191041 590246739 /nfs/dbraw/zinc/24/67/39/590246739.db2.gz NBCDSCWKHXWZMY-ADEWGFFLSA-N 0 0 222.284 1.899 10 30 BDEERN C=C(Br)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000131598848 591624260 /nfs/dbraw/zinc/62/42/60/591624260.db2.gz RCQDGZCMZPNDPN-HTQZYQBOSA-N 0 0 248.120 1.579 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000131638294 591630366 /nfs/dbraw/zinc/63/03/66/591630366.db2.gz DDJLMIFZQRMXBU-SFYZADRCSA-N 0 0 203.669 1.423 10 30 BDEERN C[C@H](C#N)NC(=O)/C=C\c1cccc(F)c1 ZINC000221728678 592444781 /nfs/dbraw/zinc/44/47/81/592444781.db2.gz LMAHIOPBNNFCOQ-SSJHQANKSA-N 0 0 218.231 1.867 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)Nc1ncccn1 ZINC000826697624 592704385 /nfs/dbraw/zinc/70/43/85/592704385.db2.gz YVBYLWMOCSFEBB-ZJUUUORDSA-N 0 0 245.286 1.680 10 30 BDEERN C#C[C@@H](CC)Nc1nc(C(=O)OCC)co1 ZINC000229995659 635479269 /nfs/dbraw/zinc/47/92/69/635479269.db2.gz VTJNXAGGESVWAF-QMMMGPOBSA-N 0 0 222.244 1.675 10 30 BDEERN Cc1nc(C#N)cc(N2CCC[C@@H]2CCCO)n1 ZINC000308387637 631307836 /nfs/dbraw/zinc/30/78/36/631307836.db2.gz VXJYMSMIFRKGJZ-GFCCVEGCSA-N 0 0 246.314 1.398 10 30 BDEERN Cc1nc(C#N)cc(N[C@]2(C)CCCOC2)n1 ZINC000308391378 631309583 /nfs/dbraw/zinc/30/95/83/631309583.db2.gz YPGQZYAKFLIKDU-GFCCVEGCSA-N 0 0 232.287 1.638 10 30 BDEERN N#C[C@H]1CCCN(C(=O)N2CCCCC2)C1 ZINC000091969251 631544778 /nfs/dbraw/zinc/54/47/78/631544778.db2.gz HMYWNBZQEWTHQI-LLVKDONJSA-N 0 0 221.304 1.828 10 30 BDEERN CCc1cc2nn(CC#N)c(=O)n2c(C(C)C)n1 ZINC000065154500 631639877 /nfs/dbraw/zinc/63/98/77/631639877.db2.gz GZIGUNYPDYRWLS-UHFFFAOYSA-N 0 0 245.286 1.100 10 30 BDEERN N#C[C@H](OC(=O)[C@@H]1C[C@@H]1C1CC1)C1CC1 ZINC000176170345 631640860 /nfs/dbraw/zinc/64/08/60/631640860.db2.gz PGXAYDPXUQJXPG-MXWKQRLJSA-N 0 0 205.257 1.878 10 30 BDEERN Cc1nc(N[C@H](C)[C@@H](C)O)ccc1C#N ZINC000309033650 631807386 /nfs/dbraw/zinc/80/73/86/631807386.db2.gz GRNZUKUPHMRQFH-VXNVDRBHSA-N 0 0 205.261 1.443 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ncc(C#N)cc1Cl ZINC000309050736 631825262 /nfs/dbraw/zinc/82/52/62/631825262.db2.gz QYBSEEVNKKAFBM-RNFRBKRXSA-N 0 0 225.679 1.788 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)N1CCCCC1 ZINC000091969234 632748202 /nfs/dbraw/zinc/74/82/02/632748202.db2.gz QZGODCOGXNRPPE-GHMZBOCLSA-N 0 0 221.304 1.874 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cccnc1F ZINC000236193828 632896115 /nfs/dbraw/zinc/89/61/15/632896115.db2.gz VIWWPZFVIWJQHU-SCZZXKLOSA-N 0 0 233.246 1.643 10 30 BDEERN CC(C)CN(CCC#N)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163877565 633066829 /nfs/dbraw/zinc/06/68/29/633066829.db2.gz YYICMHOAHAYMFV-NWDGAFQWSA-N 0 0 238.331 1.810 10 30 BDEERN CC[C@](C)(CCO)Nc1cc(C#N)nc(C)n1 ZINC000308320605 633233328 /nfs/dbraw/zinc/23/33/28/633233328.db2.gz AWSFFOMCJABAOT-GFCCVEGCSA-N 0 0 234.303 1.620 10 30 BDEERN C#CCC(C)(C)C(=O)N[C@H]1CCCC[C@H]1O ZINC000184725353 636060695 /nfs/dbraw/zinc/06/06/95/636060695.db2.gz JPRYTNLEQYXCOW-WDEREUQCSA-N 0 0 223.316 1.456 10 30 BDEERN C[C@@H]1OCC[C@@H]1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000328928997 633856047 /nfs/dbraw/zinc/85/60/47/633856047.db2.gz GXTDFOVHJKHJAS-XKNYDFJKSA-N 0 0 240.303 1.875 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H](C#N)C1 ZINC000123749757 634254701 /nfs/dbraw/zinc/25/47/01/634254701.db2.gz AYNNXRQVDCVXRV-MXWKQRLJSA-N 0 0 222.288 1.174 10 30 BDEERN Cc1cc(C#N)ccc1N1CCC[C@H]1CO ZINC000042434570 637246270 /nfs/dbraw/zinc/24/62/70/637246270.db2.gz AWANPFHJJDBNGJ-LBPRGKRZSA-N 0 0 216.284 1.828 10 30 BDEERN C=C(C)CNC(=S)NCC[C@@H]1CCCO1 ZINC000055353055 640457891 /nfs/dbraw/zinc/45/78/91/640457891.db2.gz MXNOCGTZXHNIQN-JTQLQIEISA-N 0 0 228.361 1.596 10 30 BDEERN Cc1cnc(CN[C@H]2CCCC[C@H]2C#N)cn1 ZINC000061321037 640952537 /nfs/dbraw/zinc/95/25/37/640952537.db2.gz VLOAJXZDYTUFOB-AAEUAGOBSA-N 0 0 230.315 1.957 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccnc(F)c1 ZINC000061890333 641004522 /nfs/dbraw/zinc/00/45/22/641004522.db2.gz VFLZDQVJNDUAJW-UWVGGRQHSA-N 0 0 233.246 1.643 10 30 BDEERN C=CCSCCNC(=O)n1ccnc1 ZINC000231964866 641224051 /nfs/dbraw/zinc/22/40/51/641224051.db2.gz KJAPFCORIRQKMW-UHFFFAOYSA-N 0 0 211.290 1.360 10 30 BDEERN COC(=O)[C@H]1C[C@@H]1C(=O)OCC1(CC#N)CC1 ZINC000174738079 641550760 /nfs/dbraw/zinc/55/07/60/641550760.db2.gz OHKVMBCLRXPENN-IUCAKERBSA-N 0 0 237.255 1.033 10 30 BDEERN C#C[C@H](OC(=O)[C@@H]1CC[C@@H](C)O1)C1CC1 ZINC000152403294 641569281 /nfs/dbraw/zinc/56/92/81/641569281.db2.gz JXOMRGZPJNZJJJ-MIMYLULJSA-N 0 0 208.257 1.509 10 30 BDEERN C[C@H]1CC[C@@H](C(=O)Nc2cc(C#N)ccc2[O-])O1 ZINC000159863189 641705757 /nfs/dbraw/zinc/70/57/57/641705757.db2.gz QPEURQMMJQKEOQ-UFBFGSQYSA-N 0 0 246.266 1.770 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1CCO[C@H]1CC ZINC000233939267 642709139 /nfs/dbraw/zinc/70/91/39/642709139.db2.gz DDWPOSYAGUKXAH-RYUDHWBXSA-N 0 0 241.331 1.510 10 30 BDEERN C#CCCCCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000180398411 642794579 /nfs/dbraw/zinc/79/45/79/642794579.db2.gz DLGVTDRYXDOSMH-CHWSQXEVSA-N 0 0 237.343 1.847 10 30 BDEERN C#Cc1cccc(NCc2nnnn2C(C)C)c1 ZINC000194990842 644355398 /nfs/dbraw/zinc/35/53/98/644355398.db2.gz IGNAMVGWVMXLBN-UHFFFAOYSA-N 0 0 241.298 1.847 10 30 BDEERN COC(=O)Nc1ccc(C(=O)N[C@H](C)C#N)cc1 ZINC000195443410 644392953 /nfs/dbraw/zinc/39/29/53/644392953.db2.gz WVLHUOGQGNUYTE-MRVPVSSYSA-N 0 0 247.254 1.507 10 30 BDEERN C=CCC[C@@H](C)OC(=O)[C@@H]1CNC(=O)C1 ZINC000089320062 644544340 /nfs/dbraw/zinc/54/43/40/644544340.db2.gz SJPROHCISRCDBL-BDAKNGLRSA-N 0 0 211.261 1.020 10 30 BDEERN NC(=S)NN=Cc1ccc(Cl)s1 ZINC000252453342 644852773 /nfs/dbraw/zinc/85/27/73/644852773.db2.gz HPZHOKAWTSGMBP-UHFFFAOYSA-N 0 0 219.722 1.569 10 30 BDEERN COC(=O)[C@@H]1CN(c2ccnc(C#N)c2)C[C@@H]1C ZINC000227818394 711833133 /nfs/dbraw/zinc/83/31/33/711833133.db2.gz XVROTBDVGYEPAA-JOYOIKCWSA-N 0 0 245.282 1.199 10 30 BDEERN CC[C@@H](C#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700485316 711994276 /nfs/dbraw/zinc/99/42/76/711994276.db2.gz WKAAPOOUZCCRRR-STQMWFEESA-N 0 0 244.294 1.546 10 30 BDEERN C[C@H](C#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700558266 711997291 /nfs/dbraw/zinc/99/72/91/711997291.db2.gz HEMLIZBWSKAQLC-SKDRFNHKSA-N 0 0 230.267 1.156 10 30 BDEERN CC1CC(C(=O)N2CCC[C@@H](C#N)C2)C1 ZINC000700804729 712006318 /nfs/dbraw/zinc/00/63/18/712006318.db2.gz QQCVJNUAXQIXPG-YVNMAJEFSA-N 0 0 206.289 1.795 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1CCO[C@@H]1CC)C(C)(C)C ZINC000702246330 712041670 /nfs/dbraw/zinc/04/16/70/712041670.db2.gz ZIVDQYQZNNDNPP-UTUOFQBUSA-N 0 0 237.343 1.966 10 30 BDEERN C#CCCS(=O)(=O)NC1CCC(CC)CC1 ZINC000711016014 712275213 /nfs/dbraw/zinc/27/52/13/712275213.db2.gz JTCIQJBZLDPROZ-UHFFFAOYSA-N 0 0 243.372 1.898 10 30 BDEERN COCCOC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000379772080 712398455 /nfs/dbraw/zinc/39/84/55/712398455.db2.gz AUPSRZRTXIQYOC-BDAKNGLRSA-N 0 0 212.249 1.051 10 30 BDEERN COCC1CC(Nc2nc(C)cc(C#N)n2)C1 ZINC000713915941 712473028 /nfs/dbraw/zinc/47/30/28/712473028.db2.gz PGSBHYPQBGXIOK-UHFFFAOYSA-N 0 0 232.287 1.494 10 30 BDEERN CCCn1cc(CN[C@H]2CCC[C@H]2C#N)nn1 ZINC000714499881 712493238 /nfs/dbraw/zinc/49/32/38/712493238.db2.gz YQSKXQHZIBTBIU-JQWIXIFHSA-N 0 0 233.319 1.470 10 30 BDEERN C[C@H](Nc1ccc(C#N)nc1)c1cn(C)nn1 ZINC000715889459 712540354 /nfs/dbraw/zinc/54/03/54/712540354.db2.gz GYKDNFJHWCUXAA-QMMMGPOBSA-N 0 0 228.259 1.255 10 30 BDEERN Cc1nsc(N[C@H](C)c2cn(C)nn2)c1C#N ZINC000720570170 712852323 /nfs/dbraw/zinc/85/23/23/712852323.db2.gz DEFQPRNPZFHJEM-SSDOTTSWSA-N 0 0 248.315 1.625 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@@H]1C#N)[C@H]1CCCO1 ZINC000720604842 712857811 /nfs/dbraw/zinc/85/78/11/712857811.db2.gz BBQXKQPINYCYNC-IRCOFANPSA-N 0 0 236.315 1.610 10 30 BDEERN C=CCC1(O)CC[NH+](CCCCC(=O)[O-])CC1 ZINC000717249457 955138698 /nfs/dbraw/zinc/13/86/98/955138698.db2.gz JNYLKFHKJRVXAA-UHFFFAOYSA-N 0 0 241.331 1.644 10 30 BDEERN C#CC[N@@H+](CC(=O)[O-])CC1CC(F)(F)C1 ZINC000383483174 968113174 /nfs/dbraw/zinc/11/31/74/968113174.db2.gz DZKUXBKFYNGNNQ-UHFFFAOYSA-N 0 0 217.215 1.052 10 30 BDEERN C=C[C@@H]([NH2+]C[C@H]1CCOC1(C)C)C(=O)[O-] ZINC000693062884 976586892 /nfs/dbraw/zinc/58/68/92/976586892.db2.gz AZHQHJSRVUPMIW-RKDXNWHRSA-N 0 0 213.277 1.030 10 30 BDEERN C=CC1CC[NH+](C/C(C)=C/C(=O)[O-])CC1 ZINC000706479009 977339324 /nfs/dbraw/zinc/33/93/24/977339324.db2.gz NNNBJZWXMRDRBO-CSKARUKUSA-N 0 0 209.289 1.915 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](CSC)C1 ZINC000380133979 971679109 /nfs/dbraw/zinc/67/91/09/971679109.db2.gz XIBMBCHKLJKMRE-VHSXEESVSA-N 0 0 229.345 1.701 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000379776268 951172738 /nfs/dbraw/zinc/17/27/38/951172738.db2.gz CSQVVWQSHFQJRY-WDEREUQCSA-N 0 0 211.305 1.995 10 30 BDEERN C[C@H]1C[N@H+](CCCCC#N)CC[C@H]1C(=O)[O-] ZINC000380871479 951196080 /nfs/dbraw/zinc/19/60/80/951196080.db2.gz DJZLHCSIAPYEKN-WDEREUQCSA-N 0 0 224.304 1.723 10 30 BDEERN C#CC[N@H+](CC(=O)[O-])CC1(C)CCCC1 ZINC000389622174 951354350 /nfs/dbraw/zinc/35/43/50/951354350.db2.gz IZBMNQGHZYFLQQ-UHFFFAOYSA-N 0 0 209.289 1.587 10 30 BDEERN C[C@H]1CCC[N@H+](CCOCCC#N)[C@H]1C(=O)[O-] ZINC000395342719 951466293 /nfs/dbraw/zinc/46/62/93/951466293.db2.gz CHIGOTAAMGWXMC-WDEREUQCSA-N 0 0 240.303 1.102 10 30 BDEERN C#CC[N@@H+](Cc1occc1C(=O)[O-])CC1CC1 ZINC000382476227 971815136 /nfs/dbraw/zinc/81/51/36/971815136.db2.gz INQUILIPHMLVNM-UHFFFAOYSA-N 0 0 233.267 1.823 10 30 BDEERN C=C[C@H]([NH2+][C@H](C)c1cccc(O)c1)C(=O)[O-] ZINC000383937862 971903492 /nfs/dbraw/zinc/90/34/92/971903492.db2.gz KXIDQQMIVKNURK-KCJUWKMLSA-N 0 0 221.256 1.682 10 30 BDEERN C#C[C@@](C)(CC)[NH2+]Cc1cccc(C(=O)[O-])n1 ZINC000384173316 971914318 /nfs/dbraw/zinc/91/43/18/971914318.db2.gz NMLNRJWURPEFIV-ZDUSSCGKSA-N 0 0 232.283 1.671 10 30 BDEERN CC[N@H+](CC#Cc1ccccc1)[C@@H](C)C(=O)[O-] ZINC000707911261 954979310 /nfs/dbraw/zinc/97/93/10/954979310.db2.gz FPEGQKBABGXSIU-LBPRGKRZSA-N 0 0 231.295 1.833 10 30 BDEERN C#CCCCCC[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000686682009 968877596 /nfs/dbraw/zinc/87/75/96/968877596.db2.gz IAELOXFTLQUTBU-LLVKDONJSA-N 0 0 209.289 1.587 10 30 BDEERN C=C(C)CC[N@H+]1CC[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000693472042 968936435 /nfs/dbraw/zinc/93/64/35/968936435.db2.gz UOESFRNZOWNLPC-GHMZBOCLSA-N 0 0 211.305 1.995 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000695712296 968959587 /nfs/dbraw/zinc/95/95/87/968959587.db2.gz WLKCTAZQEHUCKJ-OUAUKWLOSA-N 0 0 224.304 1.721 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])o1 ZINC000321099730 970743493 /nfs/dbraw/zinc/74/34/93/970743493.db2.gz MCAKJKTZMWJOCY-MRVPVSSYSA-N 0 0 225.244 1.004 10 30 BDEERN C#C[C@H]1CCC[N@@H+](C/C(C)=C/C(=O)[O-])C1 ZINC000692316549 976417633 /nfs/dbraw/zinc/41/76/33/976417633.db2.gz KEBFMRFCAKXGBO-HUYFXPKMSA-N 0 0 207.273 1.363 10 30 BDEERN C#C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)[O-])cn2)C1 ZINC000692335466 976422806 /nfs/dbraw/zinc/42/28/06/976422806.db2.gz ANDBPHPUCBJQLU-NSHDSACASA-N 0 0 244.294 1.625 10 30 BDEERN COCC#CC[N@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000694726066 976715793 /nfs/dbraw/zinc/71/57/93/976715793.db2.gz DOHVFUPVZLLODU-UHFFFAOYSA-N 0 0 247.294 1.466 10 30 BDEERN C#CCC[N@@H+](CCCCC(=O)[O-])CCOC ZINC000697545350 976848827 /nfs/dbraw/zinc/84/88/27/976848827.db2.gz BOSDUIRCPIPGON-UHFFFAOYSA-N 0 0 227.304 1.213 10 30 BDEERN C=C[C@@H]([NH2+]CC[C@H]1CCSC1)C(=O)[O-] ZINC000704898017 977265367 /nfs/dbraw/zinc/26/53/67/977265367.db2.gz SJUPGKQSMZAUDW-DTWKUNHWSA-N 0 0 215.318 1.358 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC)CC1 ZINC000709362730 977456765 /nfs/dbraw/zinc/45/67/65/977456765.db2.gz ZNLIAAHAJVYVIA-VHSXEESVSA-N 0 0 213.277 1.127 10 30 BDEERN C=C(C)CC[N@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710249662 977498014 /nfs/dbraw/zinc/49/80/14/977498014.db2.gz XCJPCZZZHWRPPD-JQWIXIFHSA-N 0 0 211.305 1.995 10 30 BDEERN C#CCCC[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 ZINC000711618386 977556351 /nfs/dbraw/zinc/55/63/51/977556351.db2.gz UJRKDUPALZJHBO-YPMHNXCESA-N 0 0 221.300 1.729 10 30 BDEERN C=CC[C@H](C)[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715019980 977688836 /nfs/dbraw/zinc/68/88/36/977688836.db2.gz WIZNSMWGIOAPQO-XLPZGREQSA-N 0 0 219.231 1.507 10 30 BDEERN CC#CCC[N@@H+]1C[C@H]2CCCC[C@@]2(C(=O)[O-])C1 ZINC000715883402 977798476 /nfs/dbraw/zinc/79/84/76/977798476.db2.gz RFPRRMALWVOPRV-TZMCWYRMSA-N 0 0 235.327 1.977 10 30 BDEERN C#CCC[C@@H](O)C[NH2+]Cc1cccc(C(=O)[O-])c1 ZINC000717860112 977922521 /nfs/dbraw/zinc/92/25/21/977922521.db2.gz XBJVTQWHWNNLIE-CYBMUJFWSA-N 0 0 247.294 1.249 10 30 BDEERN C=C[C@@H]([NH2+]CCC(C)(C)COC)C(=O)[O-] ZINC000718948031 977983757 /nfs/dbraw/zinc/98/37/57/977983757.db2.gz HTYITOZYHOVIPT-SECBINFHSA-N 0 0 215.293 1.278 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CC[C@H](C2CC2)O1)C(=O)[O-] ZINC000722335872 978135978 /nfs/dbraw/zinc/13/59/78/978135978.db2.gz MEUDQUHURAFMGE-OUAUKWLOSA-N 0 0 225.288 1.173 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cnns1 ZINC000685954423 538897702 /nfs/dbraw/zinc/89/77/02/538897702.db2.gz XCHMWQSYOOJRER-UHFFFAOYSA-N 0 0 210.258 1.231 10 30 BDEERN COC(=O)C#C[C@H]1CSCCS1 ZINC000685954517 538899332 /nfs/dbraw/zinc/89/93/32/538899332.db2.gz ODKYPFKFHPYHNU-ZETCQYMHSA-N 0 0 202.300 1.011 10 30 BDEERN C=CCN(CC=C)CC(F)(F)CNC ZINC000685957239 538904136 /nfs/dbraw/zinc/90/41/36/538904136.db2.gz NWLPEVXQORNQHX-UHFFFAOYSA-N 0 0 204.264 1.515 10 30 BDEERN C=CCN(C)CC(F)(F)CNCCC ZINC000685958441 538905858 /nfs/dbraw/zinc/90/58/58/538905858.db2.gz ZNYZFEYECUNZNM-UHFFFAOYSA-N 0 0 206.280 1.739 10 30 BDEERN C#CC(=O)c1cc(NC(=O)OC(C)(C)C)nn1C ZINC000685962652 538909560 /nfs/dbraw/zinc/90/95/60/538909560.db2.gz NEUUBKJPMDDLDP-UHFFFAOYSA-N 0 0 249.270 1.583 10 30 BDEERN CCOC(=O)C#Cc1ncc(CC)s1 ZINC000685952538 538896334 /nfs/dbraw/zinc/89/63/34/538896334.db2.gz ANFMQWXIFDYYDV-UHFFFAOYSA-N 0 0 209.270 1.620 10 30 BDEERN CCC[C@]1(C(=O)OCC)O[C@]1(C)[C@@H](C)OC ZINC000229433590 538916722 /nfs/dbraw/zinc/91/67/22/538916722.db2.gz FPMUEGXJWTYYCS-YUSALJHKSA-N 0 0 230.304 1.912 10 30 BDEERN C=CCNC(=O)CN1CCCC[C@H]1c1cn[nH]c1 ZINC000114202358 136212139 /nfs/dbraw/zinc/21/21/39/136212139.db2.gz OSWHYUVSFSBYGO-LBPRGKRZSA-N 0 0 248.330 1.239 10 30 BDEERN CCC(CC)(CO)Nc1nccc(C#N)n1 ZINC000231940060 168329619 /nfs/dbraw/zinc/32/96/19/168329619.db2.gz PUCUUTPSPOZRQQ-UHFFFAOYSA-N 0 0 220.276 1.311 10 30 BDEERN Cc1cc(CN[C@H]2CCC[C@@H]2C#N)on1 ZINC000054828000 178040282 /nfs/dbraw/zinc/04/02/82/178040282.db2.gz FQFZOJMEKUGSMV-KOLCDFICSA-N 0 0 205.261 1.765 10 30 BDEERN CSC[C@H](C)C(=O)N[C@H]1CCC[C@H]1C#N ZINC000308780314 136216516 /nfs/dbraw/zinc/21/65/16/136216516.db2.gz PXCKHXBCRGBJIH-GUBZILKMSA-N 0 0 226.345 1.794 10 30 BDEERN C[C@H](O)/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C ZINC000013333837 136217060 /nfs/dbraw/zinc/21/70/60/136217060.db2.gz NSPUEQDFCJBNBF-KJGQMEDRSA-N 0 0 224.300 1.457 10 30 BDEERN NN=C(N)c1cscc1Br ZINC000306426700 398190694 /nfs/dbraw/zinc/19/06/94/398190694.db2.gz BGTLNGWBEBPIDY-UHFFFAOYSA-N 0 0 220.095 1.090 10 30 BDEERN C[C@@H](N(C)S(=O)(=O)CCC#N)C1(C)CC1 ZINC000408460667 398193260 /nfs/dbraw/zinc/19/32/60/398193260.db2.gz QCOGQZJXLLTJCY-SECBINFHSA-N 0 0 230.333 1.350 10 30 BDEERN CCC[C@H]1CCCN(S(=O)(=O)CCC#N)C1 ZINC000408461164 398193739 /nfs/dbraw/zinc/19/37/39/398193739.db2.gz UDRMOGIYNPINOI-NSHDSACASA-N 0 0 244.360 1.742 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000309470672 136218496 /nfs/dbraw/zinc/21/84/96/136218496.db2.gz AOGAEXISFAGUEW-PSASIEDQSA-N 0 0 213.244 1.452 10 30 BDEERN Cc1cc(N2C[C@@H](C)[C@H](CO)C2)c(C#N)c(C)n1 ZINC000302728458 178121376 /nfs/dbraw/zinc/12/13/76/178121376.db2.gz QMSKWCCJWQDGKU-SKDRFNHKSA-N 0 0 245.326 1.635 10 30 BDEERN CCC(CC)C(=O)ON1C(=O)CCC1=O ZINC000103641315 168342425 /nfs/dbraw/zinc/34/24/25/168342425.db2.gz QMLMCVPOLYRDJN-UHFFFAOYSA-N 0 0 213.233 1.030 10 30 BDEERN C=C[C@@H]1C[C@H](CC(=O)OC)OC(C)(C)O1 ZINC000036438938 343991541 /nfs/dbraw/zinc/99/15/41/343991541.db2.gz IKPJCBLQMNTXJM-RKDXNWHRSA-N 0 0 214.261 1.646 10 30 BDEERN Cc1cnn(C)c1CN[C@@H]1CCCC[C@@H]1C#N ZINC000394136744 398242777 /nfs/dbraw/zinc/24/27/77/398242777.db2.gz HSPWABMVSWRJNJ-VXGBXAGGSA-N 0 0 232.331 1.901 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]1(C)[C@@H]1CCOC1 ZINC000229673753 538939887 /nfs/dbraw/zinc/93/98/87/538939887.db2.gz XDWOBISNQWOCHW-USWWRNFRSA-N 0 0 228.288 1.380 10 30 BDEERN Cc1ccc(C#N)c(N[C@H](C)C(N)=O)c1 ZINC000051579018 178366201 /nfs/dbraw/zinc/36/62/01/178366201.db2.gz YZZNLYRICYRKSV-MRVPVSSYSA-N 0 0 203.245 1.152 10 30 BDEERN CCC(CC)N(CCO)c1ncccc1C#N ZINC000044414890 168373613 /nfs/dbraw/zinc/37/36/13/168373613.db2.gz ALPZYQQSCIQCES-UHFFFAOYSA-N 0 0 233.315 1.941 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CO[C@@H](C)C2 ZINC000401893352 538950224 /nfs/dbraw/zinc/95/02/24/538950224.db2.gz ULOSEVBOHIJURG-GDPRMGEGSA-N 0 0 214.261 1.276 10 30 BDEERN CCC(CC)NC(=O)CN(C)CCC#N ZINC000042221924 168377704 /nfs/dbraw/zinc/37/77/04/168377704.db2.gz KPYDTLJKXUYDJR-UHFFFAOYSA-N 0 0 211.309 1.137 10 30 BDEERN C[C@@H](NC(=O)OC(C)(C)C)C(=O)C1=CCCO1 ZINC000405578831 538960548 /nfs/dbraw/zinc/96/05/48/538960548.db2.gz MYHBLDOPTCJTDP-MRVPVSSYSA-N 0 0 241.287 1.773 10 30 BDEERN C#CC(=O)[C@@](C)(NC(=O)OC(C)(C)C)C1CC1 ZINC000405653869 538960768 /nfs/dbraw/zinc/96/07/68/538960768.db2.gz UVYYDXNOQKSJFQ-ZDUSSCGKSA-N 0 0 237.299 1.882 10 30 BDEERN CC(C)(C)OC(=O)NCCC(=O)C1=COCC1 ZINC000405698909 538960773 /nfs/dbraw/zinc/96/07/73/538960773.db2.gz HIHVGVNBIQJFQA-UHFFFAOYSA-N 0 0 241.287 1.775 10 30 BDEERN O=c1c2ccsc2ncn1CC[C@@H]1CO1 ZINC000306648833 361843979 /nfs/dbraw/zinc/84/39/79/361843979.db2.gz QCUZBPCBZLLMGU-SSDOTTSWSA-N 0 0 222.269 1.247 10 30 BDEERN C#CC(=O)C1(CNC(=O)OC(C)(C)C)CCC1 ZINC000406015377 538962313 /nfs/dbraw/zinc/96/23/13/538962313.db2.gz CGDPAUMXMGTPQC-UHFFFAOYSA-N 0 0 237.299 1.884 10 30 BDEERN CC[C@@H](C#N)C(C(OC)OC)C(OC)OC ZINC000144972643 342756634 /nfs/dbraw/zinc/75/66/34/342756634.db2.gz ISTLIFXHHGRBLT-QMMMGPOBSA-N 0 0 231.292 1.390 10 30 BDEERN COc1cnc(-c2cccc(C#N)c2)[nH]c1=O ZINC000146776846 342771843 /nfs/dbraw/zinc/77/18/43/342771843.db2.gz HWRGVZLRMAUXNC-UHFFFAOYSA-N 0 0 227.223 1.317 10 30 BDEERN CC(C)(C)[C@@H]1CCn2c(C#N)c(N)nc2C1 ZINC000725259105 539026704 /nfs/dbraw/zinc/02/67/04/539026704.db2.gz YKMIGXUVLBABLL-MRVPVSSYSA-N 0 0 218.304 1.945 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@]12CCCOC2 ZINC000211944831 539027461 /nfs/dbraw/zinc/02/74/61/539027461.db2.gz TZSPZDVIEUCMGX-RYUDHWBXSA-N 0 0 228.288 1.668 10 30 BDEERN C=C(Cl)Cn1c2cc(N)ccc2oc1=O ZINC000710577075 539028307 /nfs/dbraw/zinc/02/83/07/539028307.db2.gz DHYBKIKTJFYXTE-UHFFFAOYSA-N 0 0 224.647 1.929 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(OC)c1 ZINC000309159488 342898005 /nfs/dbraw/zinc/89/80/05/342898005.db2.gz ZIKDKWONBLYXFT-UHFFFAOYSA-N 0 0 219.240 1.672 10 30 BDEERN Cc1nc2cc(OC[C@@H]3CO3)ccc2[nH]1 ZINC000164843543 342881221 /nfs/dbraw/zinc/88/12/21/342881221.db2.gz YBIGZIJBVCJGIV-SECBINFHSA-N 0 0 204.229 1.649 10 30 BDEERN COc1cc(CCC=O)cc(OC)c1O ZINC000014817916 342888226 /nfs/dbraw/zinc/88/82/26/342888226.db2.gz DPEYEJOFAHQWJI-UHFFFAOYSA-N 0 0 210.229 1.541 10 30 biogenic,in-vitro BDEERN N#Cc1cnn(-c2ccc(Br)cn2)c1 ZINC000217628798 398322255 /nfs/dbraw/zinc/32/22/55/398322255.db2.gz FKVUZLPTCYODOR-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN N#Cc1cc(C#Cc2ccccc2)c[n+]([O-])c1 ZINC000116289755 342923241 /nfs/dbraw/zinc/92/32/41/342923241.db2.gz BHFGLZLRQJBMAX-UHFFFAOYSA-N 0 0 220.231 1.591 10 30 BDEERN C=C(CN1CCN(C)CC1)C(=O)c1ccccc1 ZINC000019364905 342946791 /nfs/dbraw/zinc/94/67/91/342946791.db2.gz UTSBHQHXGFVJMV-UHFFFAOYSA-N 0 0 244.338 1.673 10 30 BDEERN C[C@@H]1C[C@H](C)[C@H](C(=O)N[C@@H]2CCC[C@@H]2C#N)O1 ZINC000407966471 133453954 /nfs/dbraw/zinc/45/39/54/133453954.db2.gz NBPZJXFFZFRJCQ-VSSNEEPJSA-N 0 0 236.315 1.608 10 30 BDEERN CCN(C)c1noc(-c2ccc(C#N)cn2)n1 ZINC000234011179 342991925 /nfs/dbraw/zinc/99/19/25/342991925.db2.gz WZVDSGCHRDVHCN-UHFFFAOYSA-N 0 0 229.243 1.459 10 30 BDEERN C[C@H]1CC[C@@H]1Nc1snc(N)c1C#N ZINC000306190334 344022550 /nfs/dbraw/zinc/02/25/50/344022550.db2.gz GMCWNVUDKBNGFJ-FSPLSTOPSA-N 0 0 208.290 1.807 10 30 BDEERN C[C@H]1c2ccccc2O[C@@H]1C(=O)N(C)CC#N ZINC000117775373 358452284 /nfs/dbraw/zinc/45/22/84/358452284.db2.gz CTAGSGOVZGIDIJ-CABZTGNLSA-N 0 0 230.267 1.533 10 30 BDEERN C#CCON=c1cnc(Br)c[nH]1 ZINC000306663321 362021500 /nfs/dbraw/zinc/02/15/00/362021500.db2.gz QQVRRFKWHVWQSZ-UHFFFAOYSA-N 0 0 228.049 1.216 10 30 BDEERN O=C1C=C(N2CC=CC2)C(=O)c2ccccc21 ZINC000027851370 343124846 /nfs/dbraw/zinc/12/48/46/343124846.db2.gz DNVJMLQRCYIRKI-UHFFFAOYSA-N 0 0 225.247 1.821 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@H]2C#N)ncn1 ZINC000309031404 136274667 /nfs/dbraw/zinc/27/46/67/136274667.db2.gz FAFAZOQTFMFDRV-VHSXEESVSA-N 0 0 202.261 1.889 10 30 BDEERN C#C[C@H](O)c1ccc(C)c(C(=O)OC)c1 ZINC000217672638 343344553 /nfs/dbraw/zinc/34/45/53/343344553.db2.gz JTKBLRJCMQXGHZ-NSHDSACASA-N 0 0 204.225 1.448 10 30 BDEERN CN1CCN(C(=O)CC2(C)CCCC2)C[C@H]1C#N ZINC000335672626 136317007 /nfs/dbraw/zinc/31/70/07/136317007.db2.gz MDBVBAVEJSZIOZ-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN C=CC[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000321136916 136332380 /nfs/dbraw/zinc/33/23/80/136332380.db2.gz SNOHGMVVRVGACS-AXFHLTTASA-N 0 0 211.305 1.476 10 30 BDEERN CCc1nsc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000393611631 259361386 /nfs/dbraw/zinc/36/13/86/259361386.db2.gz HGDWLUSVFYHMHQ-YUMQZZPRSA-N 0 0 222.317 1.627 10 30 BDEERN N#CC1(C(=O)NCC[C@@H]2CCCO2)CCCC1 ZINC000044353353 343498848 /nfs/dbraw/zinc/49/88/48/343498848.db2.gz FEORQKKWFBNJMK-NSHDSACASA-N 0 0 236.315 1.756 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000054347485 166190875 /nfs/dbraw/zinc/19/08/75/166190875.db2.gz MMGMWAUQXFVGGF-JTQLQIEISA-N 0 0 214.224 1.203 10 30 BDEERN COC(=O)C[C@H](c1ccc(F)cc1)[C@@H]1CO1 ZINC000205381385 343626069 /nfs/dbraw/zinc/62/60/69/343626069.db2.gz ANSLVAGBGQLZQX-MNOVXSKESA-N 0 0 224.231 1.871 10 30 BDEERN C[C@H](NC(=O)C1(C#N)CCC1)[C@H]1CCCO1 ZINC000083795178 343672117 /nfs/dbraw/zinc/67/21/17/343672117.db2.gz FZDYBXHFHYZLBW-VHSXEESVSA-N 0 0 222.288 1.364 10 30 BDEERN COCCN(CCC#N)C[C@@H]1CCC[C@H](O)C1 ZINC000380110551 343680266 /nfs/dbraw/zinc/68/02/66/343680266.db2.gz ZJYWEXKYKDQJNZ-OLZOCXBDSA-N 0 0 240.347 1.400 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cc(C#N)n1 ZINC000309516160 343662234 /nfs/dbraw/zinc/66/22/34/343662234.db2.gz UXPRTTLLOQXEBK-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN CCc1c(C#N)ccc(C(=O)OC)c1OC ZINC000309517341 343662454 /nfs/dbraw/zinc/66/24/54/343662454.db2.gz VWBLQAKQVQPOQN-UHFFFAOYSA-N 0 0 219.240 1.916 10 30 BDEERN N#Cc1cccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)c1 ZINC000077102979 343666641 /nfs/dbraw/zinc/66/66/41/343666641.db2.gz HMNQJZOWCOLQDN-CHWSQXEVSA-N 0 0 244.294 1.592 10 30 BDEERN NN=C(NC1CC1)c1ccc(Cl)s1 ZINC000051173404 346974043 /nfs/dbraw/zinc/97/40/43/346974043.db2.gz KXOJCNNLIWTGND-UHFFFAOYSA-N 0 0 215.709 1.774 10 30 BDEERN N#CCc1nc(C2CCSCC2)no1 ZINC000260306029 343796277 /nfs/dbraw/zinc/79/62/77/343796277.db2.gz SZGIRFBFTPUDEO-UHFFFAOYSA-N 0 0 209.274 1.746 10 30 BDEERN C#CCC[C@H](O)c1cnn(C)c1Br ZINC000306461349 343827889 /nfs/dbraw/zinc/82/78/89/343827889.db2.gz GCLIEDTZUJWRPS-QMMMGPOBSA-N 0 0 243.104 1.629 10 30 BDEERN C#C[C@@H](CC)NC(=O)C1(Br)CCC1 ZINC000306443545 343827487 /nfs/dbraw/zinc/82/74/87/343827487.db2.gz QKKZWAIBDFVAFY-QMMMGPOBSA-N 0 0 244.132 1.832 10 30 BDEERN N#CCn1cc(CCO)c(-c2ccccc2)n1 ZINC000409437523 343843860 /nfs/dbraw/zinc/84/38/60/343843860.db2.gz HSNJQLNZJHMSJW-UHFFFAOYSA-N 0 0 227.267 1.608 10 30 BDEERN C#CCn1ccn2ncc(-c3ccccn3)c12 ZINC000409438731 343845490 /nfs/dbraw/zinc/84/54/90/343845490.db2.gz OAIGYRXDJMYZIP-UHFFFAOYSA-N 0 0 222.251 1.831 10 30 BDEERN C#CCn1ccn2nc(C(F)(F)F)cc12 ZINC000409439556 343848043 /nfs/dbraw/zinc/84/80/43/343848043.db2.gz RZSNLCNKDNZMFV-UHFFFAOYSA-N 0 0 213.162 1.788 10 30 BDEERN COC(=O)c1cn(CC#N)nc1-c1ccsc1 ZINC000409440354 343851696 /nfs/dbraw/zinc/85/16/96/343851696.db2.gz SKPVSEUCGRFIGL-UHFFFAOYSA-N 0 0 247.279 1.922 10 30 BDEERN CC1CC(C#N)(C(=O)N[C@H]2CCCC[C@H]2O)C1 ZINC000156937731 343877744 /nfs/dbraw/zinc/87/77/44/343877744.db2.gz YRGIMXZLKRZSCO-PCQVFGIUSA-N 0 0 236.315 1.346 10 30 BDEERN C#CCn1nc2c(c1C(=O)OC)CSCC2 ZINC000409441460 343858923 /nfs/dbraw/zinc/85/89/23/343858923.db2.gz YBBTZDWVXWRXEC-UHFFFAOYSA-N 0 0 236.296 1.092 10 30 BDEERN C#CCn1nc(-c2ccccc2)cc1C=O ZINC000409443813 343862828 /nfs/dbraw/zinc/86/28/28/343862828.db2.gz UWFAOKQCFDRFHW-UHFFFAOYSA-N 0 0 210.236 1.996 10 30 BDEERN COCCn1nc(C(F)(F)F)cc1CC#N ZINC000409443905 343863522 /nfs/dbraw/zinc/86/35/22/343863522.db2.gz WISXNVKEWXPICR-UHFFFAOYSA-N 0 0 233.193 1.614 10 30 BDEERN COc1ccc2c(c1)cc([C@H](N)C#N)c(=O)n2C ZINC000409442932 343864907 /nfs/dbraw/zinc/86/49/07/343864907.db2.gz DLBSJKGJVJIPQH-LLVKDONJSA-N 0 0 243.266 1.070 10 30 BDEERN C#CCn1nc(-c2cccnc2)cc1C=O ZINC000409443224 343866105 /nfs/dbraw/zinc/86/61/05/343866105.db2.gz JIDCQGWTUNCGJV-UHFFFAOYSA-N 0 0 211.224 1.391 10 30 BDEERN C[C@@]1(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CO1 ZINC000215540169 349893066 /nfs/dbraw/zinc/89/30/66/349893066.db2.gz RULDMBRLMNWSRG-NTYUQYKDSA-N 0 0 233.223 1.966 10 30 BDEERN CC(C)[C@H](C)CC(=O)NC1(C#N)CCOCC1 ZINC000115464723 347027171 /nfs/dbraw/zinc/02/71/71/347027171.db2.gz RPPFGYVFLDJFFN-LLVKDONJSA-N 0 0 238.331 1.858 10 30 BDEERN C#CC(=O)c1ccc(Br)cc1N ZINC000135346437 344205901 /nfs/dbraw/zinc/20/59/01/344205901.db2.gz GDLLCSDCOOLHTM-UHFFFAOYSA-N 0 0 224.057 1.847 10 30 BDEERN CC[C@@](C)(CCO)Nc1cc(C#N)ncn1 ZINC000380598273 344423932 /nfs/dbraw/zinc/42/39/32/344423932.db2.gz USKVQVJSWKMGRC-NSHDSACASA-N 0 0 220.276 1.311 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NCc1cnns1 ZINC000400245435 344444838 /nfs/dbraw/zinc/44/48/38/344444838.db2.gz SOOMVKCRTBMLQV-PSASIEDQSA-N 0 0 222.317 1.710 10 30 BDEERN C[C@H]1CC[C@H](C(=O)Nc2cc(C#N)ccn2)O1 ZINC000408321526 344502152 /nfs/dbraw/zinc/50/21/52/344502152.db2.gz UERTTXUXKFTDDE-WCBMZHEXSA-N 0 0 231.255 1.459 10 30 BDEERN N#CCC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000044420642 344540622 /nfs/dbraw/zinc/54/06/22/344540622.db2.gz GPGQNAVAZXTPQF-UWVGGRQHSA-N 0 0 208.261 1.070 10 30 BDEERN N#Cc1c(C(N)=O)cccc1C(F)(F)F ZINC000396127192 344610298 /nfs/dbraw/zinc/61/02/98/344610298.db2.gz PCPPLLYYWLHORH-UHFFFAOYSA-N 0 0 214.146 1.676 10 30 BDEERN CS(=O)(=O)O[C@H]1CCc2c1cccc2F ZINC000166212096 344802209 /nfs/dbraw/zinc/80/22/09/344802209.db2.gz QWPBPMWAGPVCON-JTQLQIEISA-N 0 0 230.260 1.789 10 30 BDEERN C#C[C@@H](C)Oc1nc(Cl)nnc1Cl ZINC000235233008 344852894 /nfs/dbraw/zinc/85/28/94/344852894.db2.gz AJMNJSNXCYIQOH-SCSAIBSYSA-N 0 0 218.043 1.579 10 30 BDEERN C=C(CC)Cn1cnc(Cl)c(N)c1=O ZINC000166281847 344842198 /nfs/dbraw/zinc/84/21/98/344842198.db2.gz BTRNXWLNCOBKIA-UHFFFAOYSA-N 0 0 213.668 1.445 10 30 BDEERN C[C@@H](S)C(=O)N1CCS[C@@H](C)C1 ZINC000235262831 344862686 /nfs/dbraw/zinc/86/26/86/344862686.db2.gz UKMKERIOCUOHIO-NKWVEPMBSA-N 0 0 205.348 1.269 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCC(C)(C)C1 ZINC000235292528 344875019 /nfs/dbraw/zinc/87/50/19/344875019.db2.gz ZQZAFJXYHHNGHT-SFYZADRCSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@@H](S)C(=O)N[C@H](C)c1ccncc1 ZINC000235292040 344875062 /nfs/dbraw/zinc/87/50/62/344875062.db2.gz RWBRMGYXXJUQJA-HTQZYQBOSA-N 0 0 210.302 1.577 10 30 BDEERN COC(=O)Cc1ccc(C#N)c(OC)c1 ZINC000166559572 344926568 /nfs/dbraw/zinc/92/65/68/344926568.db2.gz RRVBJJBLWQLZLF-UHFFFAOYSA-N 0 0 205.213 1.282 10 30 BDEERN COC(=O)[C@]1(C)O[C@]1(C)C(C)(C)OC ZINC000300995313 537875531 /nfs/dbraw/zinc/87/55/31/537875531.db2.gz MDWMAHZJBIQHIW-VHSXEESVSA-N 0 0 202.250 1.132 10 30 BDEERN CCOc1ccc2c(cc(C#N)c(=O)n2C)c1 ZINC000011728027 344984108 /nfs/dbraw/zinc/98/41/08/344984108.db2.gz QZGPVVBFTKAROX-UHFFFAOYSA-N 0 0 228.251 1.809 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N(CC)CC#N ZINC000408269542 344997349 /nfs/dbraw/zinc/99/73/49/344997349.db2.gz KDRQCCSHHBZGKE-QWRGUYRKSA-N 0 0 224.304 1.564 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CCOC[C@@H]2C ZINC000301048861 537882993 /nfs/dbraw/zinc/88/29/93/537882993.db2.gz ZIQGALXXTIWINZ-WCQGTBRESA-N 0 0 228.288 1.380 10 30 BDEERN COc1cc(C#N)cc(OC(F)(F)F)n1 ZINC000238464972 345053579 /nfs/dbraw/zinc/05/35/79/345053579.db2.gz SSSKPXUNVZTMGM-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN Cc1ccc(OCC(=O)NCC#N)c([C@@H](C)O)c1 ZINC000035630368 178809933 /nfs/dbraw/zinc/80/99/33/178809933.db2.gz SXSLTYKVKAIHIL-SNVBAGLBSA-N 0 0 248.282 1.067 10 30 BDEERN N#Cc1ccnc(OC(F)(F)F)c1F ZINC000238565986 345079582 /nfs/dbraw/zinc/07/95/82/345079582.db2.gz JJOAXPMETJHJSL-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN C#C[C@@H](C)NS(=O)(=O)CCCC(F)(F)F ZINC000167052438 166211632 /nfs/dbraw/zinc/21/16/32/166211632.db2.gz RNMOBMLPUYDSSJ-SSDOTTSWSA-N 0 0 243.250 1.270 10 30 BDEERN N#Cc1ccc(F)c(OC(F)(F)F)n1 ZINC000238624143 345094466 /nfs/dbraw/zinc/09/44/66/345094466.db2.gz DUSIVBGVBVNUBV-UHFFFAOYSA-N 0 0 206.098 1.991 10 30 BDEERN N#Cc1ccc(C(N)=O)cc1Br ZINC000238618756 345095021 /nfs/dbraw/zinc/09/50/21/345095021.db2.gz ZTZXHTWFQYNOTC-UHFFFAOYSA-N 0 0 225.045 1.420 10 30 BDEERN C#CC[C@H](N)C(=O)c1cc(F)ccc1C ZINC000226826243 345244379 /nfs/dbraw/zinc/24/43/79/345244379.db2.gz IVJOFVSGDMONLX-NSHDSACASA-N 0 0 205.232 1.667 10 30 BDEERN C[C@](O)(CN[C@@H]1CCC[C@@H]1C#N)C(F)(F)F ZINC000408466510 345315587 /nfs/dbraw/zinc/31/55/87/345315587.db2.gz LPQYDSRLEBMYEX-HLTSFMKQSA-N 0 0 236.237 1.582 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1ccc(CO)cc1 ZINC000133200769 345365010 /nfs/dbraw/zinc/36/50/10/345365010.db2.gz LMZMCAUQHBHMHS-GFCCVEGCSA-N 0 0 233.267 1.424 10 30 BDEERN N#Cc1ccc2n[nH]c(Br)c2n1 ZINC000260709954 345375926 /nfs/dbraw/zinc/37/59/26/345375926.db2.gz ZOQLWKIWJZDDNL-UHFFFAOYSA-N 0 0 223.033 1.592 10 30 BDEERN Cc1cc(C)c(C#N)c(N2CC[C@@H](C)[C@H](O)C2)n1 ZINC000092978162 345650604 /nfs/dbraw/zinc/65/06/04/345650604.db2.gz YGNJOUUQNZJPDD-NOZJJQNGSA-N 0 0 245.326 1.777 10 30 BDEERN O=CC[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000137396509 345802486 /nfs/dbraw/zinc/80/24/86/345802486.db2.gz UIUSFAWEZBGTPJ-LBPRGKRZSA-N 0 0 217.268 1.767 10 30 BDEERN C#CCOP(=O)(OCC#C)c1ccccc1 ZINC000196572586 345841709 /nfs/dbraw/zinc/84/17/09/345841709.db2.gz UJZCQRGCXCBYQS-UHFFFAOYSA-N 0 0 234.191 1.805 10 30 BDEERN COC(=O)c1ccc(OCCC#CCCO)cc1 ZINC000035270233 345848400 /nfs/dbraw/zinc/84/84/00/345848400.db2.gz GXEGVTZIDSAIKX-UHFFFAOYSA-N 0 0 248.278 1.628 10 30 BDEERN CC(C)(C)OC(=O)NC1CC(CC=O)C1 ZINC000143728559 345911584 /nfs/dbraw/zinc/91/15/84/345911584.db2.gz VGPJTIFKZYJWDP-UHFFFAOYSA-N 0 0 213.277 1.879 10 30 BDEERN CN(C)/C=C1\COc2cccnc2C1=O ZINC000143779214 345912361 /nfs/dbraw/zinc/91/23/61/345912361.db2.gz FJPAUYBTLKXXQW-SOFGYWHQSA-N 0 0 204.229 1.102 10 30 BDEERN Cc1nc([C@H](C#N)CO)ccc1Br ZINC000235806614 345917278 /nfs/dbraw/zinc/91/72/78/345917278.db2.gz INRYTLQFXYRIIT-SSDOTTSWSA-N 0 0 241.088 1.752 10 30 BDEERN CCO/C=C(/C(=O)OCC)C(=O)c1ccco1 ZINC000150322714 346170651 /nfs/dbraw/zinc/17/06/51/346170651.db2.gz JRIZCTURAAZUCG-CMDGGOBGSA-N 0 0 238.239 1.946 10 30 BDEERN N#Cc1ccc(NC(N)=O)c(Br)c1 ZINC000236191305 346206124 /nfs/dbraw/zinc/20/61/24/346206124.db2.gz RUBRROHSBSJUPU-UHFFFAOYSA-N 0 0 240.060 1.811 10 30 BDEERN N#Cc1ccnnc1Sc1ncc[nH]1 ZINC000236207314 346210102 /nfs/dbraw/zinc/21/01/02/346210102.db2.gz YYFPUAMEVRJCLF-UHFFFAOYSA-N 0 0 203.230 1.223 10 30 BDEERN CN(Cc1cccc(C#N)c1)C(N)=S ZINC000061979985 346185472 /nfs/dbraw/zinc/18/54/72/346185472.db2.gz YBZNTIMDEOUCFM-UHFFFAOYSA-N 0 0 205.286 1.234 10 30 BDEERN C=CCOc1ncnc(N)c1Br ZINC000236361468 346232344 /nfs/dbraw/zinc/23/23/44/346232344.db2.gz XMBAQFRQIHKRIZ-UHFFFAOYSA-N 0 0 230.065 1.386 10 30 BDEERN C#CCCNc1ncc(Br)cc1N ZINC000236322461 346226049 /nfs/dbraw/zinc/22/60/49/346226049.db2.gz HQUBTGPBKZMANY-UHFFFAOYSA-N 0 0 240.104 1.862 10 30 BDEERN O=C(CCS)N1CCO[C@H]2CCC[C@H]21 ZINC000236566944 346251517 /nfs/dbraw/zinc/25/15/17/346251517.db2.gz CLHQWOBRYRJNLG-BDAKNGLRSA-N 0 0 215.318 1.086 10 30 BDEERN O=CCCN1CC(=O)Nc2ccccc21 ZINC000062540407 346269701 /nfs/dbraw/zinc/26/97/01/346269701.db2.gz QNWMZCFXBRVETA-UHFFFAOYSA-N 0 0 204.229 1.034 10 30 BDEERN C[C@@H](C#N)OCCn1cc(Cl)c(N)n1 ZINC000308563318 537965062 /nfs/dbraw/zinc/96/50/62/537965062.db2.gz XFQKYEDFTORXNU-LURJTMIESA-N 0 0 214.656 1.047 10 30 BDEERN N#Cc1cc(N2CC(n3cccn3)C2)ccn1 ZINC000587971400 346610808 /nfs/dbraw/zinc/61/08/08/346610808.db2.gz JFIRXZGIDPHUMW-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN C[C@H](C#N)N(C)C(=O)[C@]1(C)CCCS1 ZINC000164657637 346614775 /nfs/dbraw/zinc/61/47/75/346614775.db2.gz OVWZMDUSLXVQMT-SCZZXKLOSA-N 0 0 212.318 1.643 10 30 BDEERN C=C(Cl)Cn1ccnc(Cl)c1=O ZINC000165091126 346639059 /nfs/dbraw/zinc/63/90/59/346639059.db2.gz ZFBQIJBJRYZQTQ-UHFFFAOYSA-N 0 0 205.044 1.649 10 30 BDEERN C=CC1(c2c(N)n[nH]c2N)CCCCC1 ZINC000167796723 347170749 /nfs/dbraw/zinc/17/07/49/347170749.db2.gz OXTIQAVAAGFBBG-UHFFFAOYSA-N 0 0 206.293 1.962 10 30 BDEERN N#CCN(C[C@@H]1CCC[C@@H](O)C1)C1CC1 ZINC000590603658 347476622 /nfs/dbraw/zinc/47/66/22/347476622.db2.gz ZOOFJBHGDDDFJY-ZYHUDNBSSA-N 0 0 208.305 1.525 10 30 BDEERN CCc1nc(C#N)cc(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000308357879 347482363 /nfs/dbraw/zinc/48/23/63/347482363.db2.gz CBUNCIQOPFCIJU-ONGXEEELSA-N 0 0 246.314 1.484 10 30 BDEERN CO[C@]1(C[NH2+][C@@H]2CCCC[C@H]2C#N)CCOC1 ZINC000252830834 347604688 /nfs/dbraw/zinc/60/46/88/347604688.db2.gz LTFRYSZZCFZEMU-XQQFMLRXSA-N 0 0 238.331 1.464 10 30 BDEERN Nc1ccc(Br)c(C(=O)NO)c1 ZINC000149882517 347549049 /nfs/dbraw/zinc/54/90/49/347549049.db2.gz NSPPCSPEPWSTKQ-UHFFFAOYSA-N 0 0 231.049 1.150 10 30 BDEERN C[C@H](C#N)C(=O)N[C@@H](C)COCc1ccccc1 ZINC000345617057 365903511 /nfs/dbraw/zinc/90/35/11/365903511.db2.gz YGXAXOCDRPFBDR-NEPJUHHUSA-N 0 0 246.310 1.868 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@H](O)C2)c(C#N)cn1 ZINC000591817880 347700681 /nfs/dbraw/zinc/70/06/81/347700681.db2.gz PJUSBTVKUIDIIZ-RYUDHWBXSA-N 0 0 231.299 1.399 10 30 BDEERN N#Cc1cncc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000591458318 347665233 /nfs/dbraw/zinc/66/52/33/347665233.db2.gz LAMQBUDBJZXQBG-SCZZXKLOSA-N 0 0 218.260 1.064 10 30 BDEERN Cc1ccccc1[C@@H](C#N)C(=O)[C@H]1COCCO1 ZINC000055301959 179316226 /nfs/dbraw/zinc/31/62/26/179316226.db2.gz RLMLYDVNUAKCQS-CHWSQXEVSA-N 0 0 245.278 1.587 10 30 BDEERN Cc1ccccc1[C@@H](C#N)NCCCO ZINC000019987129 179316602 /nfs/dbraw/zinc/31/66/02/179316602.db2.gz XCQWRXXCIYJDNA-GFCCVEGCSA-N 0 0 204.273 1.532 10 30 BDEERN N#CC1(C(=O)[O-])CC[NH+](CC2CC2)CC1 ZINC000725245167 538000057 /nfs/dbraw/zinc/00/00/57/538000057.db2.gz QRXPBYKCJVSTNC-UHFFFAOYSA-N 0 0 208.261 1.087 10 30 BDEERN Cc1cccnc1[C@H](C)OS(C)(=O)=O ZINC000039109677 179397059 /nfs/dbraw/zinc/39/70/59/179397059.db2.gz SPOZVTXOZPXQBJ-QMMMGPOBSA-N 0 0 215.274 1.427 10 30 BDEERN CCc1nnc(CN2CC[C@](C)(C#N)C2)n1C ZINC000595838950 348372323 /nfs/dbraw/zinc/37/23/23/348372323.db2.gz FMDJQEGSZOOBHL-GFCCVEGCSA-N 0 0 233.319 1.113 10 30 BDEERN C=CCOCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000308779118 348548483 /nfs/dbraw/zinc/54/84/83/348548483.db2.gz BXKKJUCVBZMOKU-JGPRNRPPSA-N 0 0 209.289 1.351 10 30 BDEERN N#CCN(C(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CC1 ZINC000596916429 348633425 /nfs/dbraw/zinc/63/34/25/348633425.db2.gz NECMHIYBFIMEKD-ILWJIGKKSA-N 0 0 204.273 1.547 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(CO)cc1 ZINC000597341834 348721004 /nfs/dbraw/zinc/72/10/04/348721004.db2.gz ZKZJTMKCMLPDAD-CHWSQXEVSA-N 0 0 244.294 1.601 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@H](C)C[C@@H](O)C2)n1 ZINC000401960117 348895710 /nfs/dbraw/zinc/89/57/10/348895710.db2.gz NLGGGMJCUVIBET-MWLCHTKSSA-N 0 0 246.314 1.118 10 30 BDEERN CO[C@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1 ZINC000209500370 349050915 /nfs/dbraw/zinc/05/09/15/349050915.db2.gz XAIXKICCDVTSDD-BDAKNGLRSA-N 0 0 229.276 1.210 10 30 BDEERN CCC(C#N)(CC)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000599088327 349090881 /nfs/dbraw/zinc/09/08/81/349090881.db2.gz QFCMIHFPOLVVTP-MNOVXSKESA-N 0 0 238.331 1.736 10 30 BDEERN COC(=O)C[C@@H](C#N)c1ccc(OC)cc1 ZINC000057499865 349147214 /nfs/dbraw/zinc/14/72/14/349147214.db2.gz OIMMMGCXPLWQRO-JTQLQIEISA-N 0 0 219.240 1.865 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@H](C)C(F)(F)F ZINC000599186079 349113197 /nfs/dbraw/zinc/11/31/97/349113197.db2.gz SYPZIYFQBYGKIM-NTSWFWBYSA-N 0 0 208.183 1.603 10 30 BDEERN O[C@@H]1COC[C@H]1C#Cc1ccc(Cl)cc1 ZINC000616581391 349263881 /nfs/dbraw/zinc/26/38/81/349263881.db2.gz PNKQRNNQUUQBDZ-ZYHUDNBSSA-N 0 0 222.671 1.699 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ccncc1C#N ZINC000309030226 349315696 /nfs/dbraw/zinc/31/56/96/349315696.db2.gz DEOQFIPVYPIQFP-WCBMZHEXSA-N 0 0 203.245 1.543 10 30 BDEERN COc1cc(C=NNC(N)=S)ccc1O ZINC000001905468 350082403 /nfs/dbraw/zinc/08/24/03/350082403.db2.gz FJQYXPHDGKUTQE-UHFFFAOYSA-N 0 0 225.273 1.189 10 30 BDEERN CC(=N\O)/C(C)=C1\C(=O)Nc2ncccc21 ZINC000089222094 191021264 /nfs/dbraw/zinc/02/12/64/191021264.db2.gz LQIYYDPGBWALOH-WLZNRRLWSA-N 0 0 217.228 1.657 10 30 BDEERN CC(C)(C)OC(=O)N1CC([C@@H]2C[C@@H]2C=O)C1 ZINC000217743477 350236569 /nfs/dbraw/zinc/23/65/69/350236569.db2.gz YQYJEADAKMEMTI-PSASIEDQSA-N 0 0 225.288 1.688 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1C(=O)N(C)[C@H](C)CC#N ZINC000408396205 191091337 /nfs/dbraw/zinc/09/13/37/191091337.db2.gz PEYXEYOZAWTIHB-UTUOFQBUSA-N 0 0 238.331 1.808 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cncc(O)c1 ZINC000111742458 350285548 /nfs/dbraw/zinc/28/55/48/350285548.db2.gz DMGKPQWTIYKJPQ-LDYMZIIASA-N 0 0 231.255 1.209 10 30 BDEERN Cc1ncn(Cc2cc(C#CCO)cs2)c1C ZINC000051927789 180288220 /nfs/dbraw/zinc/28/82/20/180288220.db2.gz UREHJPNGABRDHI-UHFFFAOYSA-N 0 0 246.335 1.954 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)C#CBr)CO1 ZINC000401332320 350320635 /nfs/dbraw/zinc/32/06/35/350320635.db2.gz CXBPOELBZSZPHL-SFYZADRCSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@@H]1C[C@H](C)C[N@H+](C2CC(C#CC(=O)[O-])C2)C1 ZINC000725265303 538091463 /nfs/dbraw/zinc/09/14/63/538091463.db2.gz ZBZZGWZMAMZQLA-MPEURRAXSA-N 0 0 235.327 1.831 10 30 BDEERN Cc1nn(C)c(N2CCC[C@@H](C)C2)c1C#N ZINC000104310971 180355585 /nfs/dbraw/zinc/35/55/85/180355585.db2.gz KCWWBBXAVDGTBW-SECBINFHSA-N 0 0 218.304 1.837 10 30 BDEERN Cc1nn(C)c(Sc2cnccn2)c1C#N ZINC000104309611 180361706 /nfs/dbraw/zinc/36/17/06/180361706.db2.gz YPNPGJFXKMOVMH-UHFFFAOYSA-N 0 0 231.284 1.541 10 30 BDEERN Cc1nn(C)c(Sc2nccn2C)c1C#N ZINC000104325576 180361290 /nfs/dbraw/zinc/36/12/90/180361290.db2.gz NVSUPPMPWXILFB-UHFFFAOYSA-N 0 0 233.300 1.485 10 30 BDEERN CCn1cc(CC=O)c(-c2ccccn2)n1 ZINC000409437098 350479628 /nfs/dbraw/zinc/47/96/28/350479628.db2.gz DMNRTRGLAGTUJS-UHFFFAOYSA-N 0 0 215.256 1.706 10 30 BDEERN C#CCn1cc(CCO)c(-c2ccccn2)n1 ZINC000409437327 350480399 /nfs/dbraw/zinc/48/03/99/350480399.db2.gz GCRQXTOWNXSRTO-UHFFFAOYSA-N 0 0 227.267 1.113 10 30 BDEERN CCOC(=O)C#Cc1ccc(OCC)cc1 ZINC000060293527 350498042 /nfs/dbraw/zinc/49/80/42/350498042.db2.gz MLIWKCFQRXJSII-UHFFFAOYSA-N 0 0 218.252 2.000 10 30 BDEERN Cc1nn(C[C@@H](O)C(C)(C)C)c(=O)c(C#N)c1C ZINC000287632479 180391098 /nfs/dbraw/zinc/39/10/98/180391098.db2.gz VIEKCVODDLNTJM-LLVKDONJSA-N 0 0 249.314 1.139 10 30 BDEERN Cc1nnc(CNc2ccccc2C#N)n1C ZINC000035695962 180415924 /nfs/dbraw/zinc/41/59/24/180415924.db2.gz FVUTVLDEQDHMCI-UHFFFAOYSA-N 0 0 227.271 1.607 10 30 BDEERN Cn1cncc1CN[C@@H]1CCCC[C@@H]1C#N ZINC000388392569 350583098 /nfs/dbraw/zinc/58/30/98/350583098.db2.gz DEXLMFDBTNGZHY-ZYHUDNBSSA-N 0 0 218.304 1.592 10 30 BDEERN CC1CC(C#N)(C(=O)N2C[C@H](C)O[C@@H](C)C2)C1 ZINC000122302238 362968953 /nfs/dbraw/zinc/96/89/53/362968953.db2.gz HJAYKGODDJEQIK-ZRZGDYATSA-N 0 0 236.315 1.562 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CCC[C@@H]1C ZINC000232745734 350666403 /nfs/dbraw/zinc/66/64/03/350666403.db2.gz NUOHAVBUFYXUOK-DTWKUNHWSA-N 0 0 201.335 1.952 10 30 BDEERN CCNC(=NN)c1csc(Br)c1 ZINC000233640846 350681729 /nfs/dbraw/zinc/68/17/29/350681729.db2.gz YIXIOKXQHWDBIW-UHFFFAOYSA-N 0 0 248.149 1.740 10 30 BDEERN O=C[C@]1(Cc2cncs2)CCCOC1 ZINC000306697862 350847361 /nfs/dbraw/zinc/84/73/61/350847361.db2.gz CUHWGVWRALEQDY-SNVBAGLBSA-N 0 0 211.286 1.681 10 30 BDEERN C=C(CC)CN1CC[S@](=O)C[C@H]1C ZINC000306676329 350828648 /nfs/dbraw/zinc/82/86/48/350828648.db2.gz VWDSNUWPXFZFDJ-MFKMUULPSA-N 0 0 201.335 1.405 10 30 BDEERN CCn1nccc1[C@@H]1CCC[C@H](C=O)O1 ZINC000306722114 350889156 /nfs/dbraw/zinc/88/91/56/350889156.db2.gz FKEYWLFEISQKCO-KOLCDFICSA-N 0 0 208.261 1.712 10 30 BDEERN C#Cc1cn2cc(C(=O)OC)sc2n1 ZINC000159723994 350985879 /nfs/dbraw/zinc/98/58/79/350985879.db2.gz XSZNYTOYCMRAGV-UHFFFAOYSA-N 0 0 206.226 1.164 10 30 BDEERN C=C(CS)C[N@H+]1CCSC[C@@H]1C ZINC000231631525 350988893 /nfs/dbraw/zinc/98/88/93/350988893.db2.gz OLQZUBYUMNRBDA-VIFPVBQESA-N 0 0 203.376 1.910 10 30 BDEERN Cn1cc(C(=O)C=C=CC(C)(C)C)nn1 ZINC000306806163 351057562 /nfs/dbraw/zinc/05/75/62/351057562.db2.gz IWZAMUXDRNIBNF-UHFFFAOYSA-N 0 0 205.261 1.437 10 30 BDEERN COc1cc(C#N)ccc1N[S@](C)=O ZINC000306808997 351062118 /nfs/dbraw/zinc/06/21/18/351062118.db2.gz QSHSBSDUAAWGLM-AWEZNQCLSA-N 0 0 210.258 1.272 10 30 BDEERN C#CCN[C@@H]1COc2ccc(Cl)cc21 ZINC000306818482 351086048 /nfs/dbraw/zinc/08/60/48/351086048.db2.gz FBZCPDFTVSXOCV-SNVBAGLBSA-N 0 0 207.660 1.996 10 30 BDEERN C#CCCNc1cc(Br)nc(N)n1 ZINC000306820378 351086952 /nfs/dbraw/zinc/08/69/52/351086952.db2.gz JBRSUXIIDCDJCI-UHFFFAOYSA-N 0 0 241.092 1.257 10 30 BDEERN CCN1CCOC[C@H]1c1ccccc1C#N ZINC000616641202 351147728 /nfs/dbraw/zinc/14/77/28/351147728.db2.gz FASHHJRJGMNJHW-ZDUSSCGKSA-N 0 0 216.284 1.951 10 30 BDEERN N#Cc1ccccc1[C@H]1COCCCN1C(N)=O ZINC000616649210 351177743 /nfs/dbraw/zinc/17/77/43/351177743.db2.gz SOIRDNHWJLWNCN-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN CC(=O)N1CCOC[C@@H]1c1ccccc1C#N ZINC000616639723 351143346 /nfs/dbraw/zinc/14/33/46/351143346.db2.gz NWRYJSYNBXIHIH-CYBMUJFWSA-N 0 0 230.267 1.478 10 30 BDEERN CC(=O)N1CCOCC[C@@H]1c1ccc(C#N)cc1 ZINC000616657094 351197869 /nfs/dbraw/zinc/19/78/69/351197869.db2.gz KZUJOJRUEBNWJY-CQSZACIVSA-N 0 0 244.294 1.868 10 30 BDEERN N#Cc1ccc([C@H]2CCN(C(N)=O)CCO2)cc1 ZINC000616664829 351220617 /nfs/dbraw/zinc/22/06/17/351220617.db2.gz ANTVRIFUWXMZMO-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN N#CCc1c(O)cncc1C(F)(F)F ZINC000306908857 351321745 /nfs/dbraw/zinc/32/17/45/351321745.db2.gz GUXGSKVCQICHJX-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN Cc1cc(NCC(F)(F)CO)c(C#N)c(C)n1 ZINC000231779879 351329751 /nfs/dbraw/zinc/32/97/51/351329751.db2.gz PSRDTGAQKXNBEL-UHFFFAOYSA-N 0 0 241.241 1.610 10 30 BDEERN N#CCc1ccc(O)c(C(F)(F)F)n1 ZINC000306944413 351372442 /nfs/dbraw/zinc/37/24/42/351372442.db2.gz XYCSGJPQOKNMEI-UHFFFAOYSA-N 0 0 202.135 1.872 10 30 BDEERN C=C(Br)CN1CCC(=O)C[C@@H]1C ZINC000168319851 351376061 /nfs/dbraw/zinc/37/60/61/351376061.db2.gz GJIJLGCZSQSTNG-QMMMGPOBSA-N 0 0 232.121 1.948 10 30 BDEERN C[C@H](Nc1ccsc1Cl)/C(N)=N/O ZINC000306977223 351396109 /nfs/dbraw/zinc/39/61/09/351396109.db2.gz AQKFONJHKIDLGH-BYPYZUCNSA-N 0 0 219.697 1.948 10 30 BDEERN CN(c1nccc(C#N)n1)[C@@H]1CCSC1 ZINC000231896799 351442688 /nfs/dbraw/zinc/44/26/88/351442688.db2.gz QTYRTKYTVXHGQP-SECBINFHSA-N 0 0 220.301 1.290 10 30 BDEERN CC[C@H]1C[C@@H]1NC(=O)C#CBr ZINC000307017179 351422699 /nfs/dbraw/zinc/42/26/99/351422699.db2.gz PQSVJEATINDHRL-BQBZGAKWSA-N 0 0 216.078 1.257 10 30 BDEERN C[C@@H](S)C(=O)N1CCC=C(Cl)C1 ZINC000404471530 351472635 /nfs/dbraw/zinc/47/26/35/351472635.db2.gz KVLHDJLZVIVFNX-ZCFIWIBFSA-N 0 0 205.710 1.660 10 30 BDEERN N#Cc1cnc(F)c(I)c1 ZINC000307114429 351486740 /nfs/dbraw/zinc/48/67/40/351486740.db2.gz TVHAERIXINKGFP-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN CC1(NC(=O)C#CBr)CCOCC1 ZINC000307162493 351523821 /nfs/dbraw/zinc/52/38/21/351523821.db2.gz LJIRFFBNRKOLCJ-UHFFFAOYSA-N 0 0 246.104 1.028 10 30 BDEERN Cn1c2ccc(CS)cc2n(C)c1=O ZINC000077302072 180612064 /nfs/dbraw/zinc/61/20/64/180612064.db2.gz QYBPPXXKPAZXHC-UHFFFAOYSA-N 0 0 208.286 1.307 10 30 BDEERN C=C(C)CNc1cc(Br)nc(N)n1 ZINC000307183600 351579197 /nfs/dbraw/zinc/57/91/97/351579197.db2.gz YOAIJWIOBPDZNU-UHFFFAOYSA-N 0 0 243.108 1.809 10 30 BDEERN Cn1c2ccccc2nc1N(N)CCC#N ZINC000029468191 180621480 /nfs/dbraw/zinc/62/14/80/180621480.db2.gz CZVRLQMPEWOXJR-UHFFFAOYSA-N 0 0 215.260 1.167 10 30 BDEERN O=C[C@H]1CCCCN1Cc1csnn1 ZINC000307227951 351672147 /nfs/dbraw/zinc/67/21/47/351672147.db2.gz GINWUNSITIMCST-SECBINFHSA-N 0 0 211.290 1.092 10 30 BDEERN CS(=O)(=O)C1(C#N)CCCCCC1 ZINC000052788866 351788165 /nfs/dbraw/zinc/78/81/65/351788165.db2.gz XRVXYBSCMQSZCD-UHFFFAOYSA-N 0 0 201.291 1.648 10 30 BDEERN N#Cc1cc(Br)ccc1CNN ZINC000307288250 351854507 /nfs/dbraw/zinc/85/45/07/351854507.db2.gz WTADRNJMHNCPAV-UHFFFAOYSA-N 0 0 226.077 1.284 10 30 BDEERN Cc1nc(Cl)sc1C(=O)NCC#N ZINC000307286763 351849875 /nfs/dbraw/zinc/84/98/75/351849875.db2.gz RZNXOVYPFYQHTL-UHFFFAOYSA-N 0 0 215.665 1.358 10 30 BDEERN Cc1ncc([C@@H](C#N)c2ccncc2)cn1 ZINC000217351457 363126448 /nfs/dbraw/zinc/12/64/48/363126448.db2.gz OYBSTKOUAPCCCY-LBPRGKRZSA-N 0 0 210.240 1.836 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000044827842 352444106 /nfs/dbraw/zinc/44/41/06/352444106.db2.gz CZGMWCVKRVRQTB-GRYCIOLGSA-N 0 0 236.315 1.706 10 30 BDEERN C=C[C@@](C)(CCCC(C)(C)O)C[C@H](O)CO ZINC000197164137 352553106 /nfs/dbraw/zinc/55/31/06/352553106.db2.gz XVLSCNBCEDRLQV-AAEUAGOBSA-N 0 0 230.348 1.863 10 30 BDEERN CC#CCNc1nnc(C(F)F)s1 ZINC000307459500 352609578 /nfs/dbraw/zinc/60/95/78/352609578.db2.gz AMDCPMZCCLFJHD-UHFFFAOYSA-N 0 0 203.217 1.911 10 30 BDEERN N#Cc1cccc(-c2ncccc2C#N)n1 ZINC000072204199 187771156 /nfs/dbraw/zinc/77/11/56/187771156.db2.gz DKMDNXPVDMNNOW-UHFFFAOYSA-N 0 0 206.208 1.887 10 30 BDEERN C#CC(=O)NCc1coc(Br)c1 ZINC000307589334 352662103 /nfs/dbraw/zinc/66/21/03/352662103.db2.gz AXQGREPRUFXSBW-UHFFFAOYSA-N 0 0 228.045 1.292 10 30 BDEERN C[C@H]1CCC[C@@H]1NC(=O)C#CBr ZINC000307630063 352711629 /nfs/dbraw/zinc/71/16/29/352711629.db2.gz XYYNSFVUGAAACK-YUMQZZPRSA-N 0 0 230.105 1.647 10 30 BDEERN CC#CC[N@@H+]1CC[C@@](C(=O)[O-])(C(C)C)C1 ZINC000232468267 352725173 /nfs/dbraw/zinc/72/51/73/352725173.db2.gz KOINVHJAVXRQEK-LBPRGKRZSA-N 0 0 209.289 1.442 10 30 BDEERN C#CCC(=O)Nc1cnc(Br)cn1 ZINC000232476367 352739905 /nfs/dbraw/zinc/73/99/05/352739905.db2.gz PYTMGXNQIJVUEF-UHFFFAOYSA-N 0 0 240.060 1.201 10 30 BDEERN CC(C)N(CC#N)S(=O)(=O)c1cccs1 ZINC000057534591 187831265 /nfs/dbraw/zinc/83/12/65/187831265.db2.gz VSQNOHWUTLWSSE-UHFFFAOYSA-N 0 0 244.341 1.671 10 30 BDEERN N/C(=N\O)Nc1cc(Br)ccc1F ZINC000052833759 353108967 /nfs/dbraw/zinc/10/89/67/353108967.db2.gz BLKJCJFMHCTBTI-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN CC[C@H](S)C(=O)N[C@@H]1CCC1(C)C ZINC000307719316 353109015 /nfs/dbraw/zinc/10/90/15/353109015.db2.gz MQPFQRMDPPILGQ-JGVFFNPUSA-N 0 0 201.335 2.000 10 30 BDEERN CC[C@H](S)C(=O)N1CCSC[C@H]1C ZINC000307754616 353130004 /nfs/dbraw/zinc/13/00/04/353130004.db2.gz ZUYQSJDLAMZDQD-SFYZADRCSA-N 0 0 219.375 1.659 10 30 BDEERN CCO/C=C1/C[C@@H](C(=O)OC)CCC1=O ZINC000308997486 538109982 /nfs/dbraw/zinc/10/99/82/538109982.db2.gz XYBARABBVDSBBX-FZGDARCMSA-N 0 0 212.245 1.449 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]12CCC[C@H](OC)C2 ZINC000300214406 538110809 /nfs/dbraw/zinc/11/08/09/538110809.db2.gz QRUYZFHVQYIQSS-QXEWZRGKSA-N 0 0 214.261 1.276 10 30 BDEERN C#C[C@H](NN)c1cc(Br)ccc1F ZINC000126445134 353250322 /nfs/dbraw/zinc/25/03/22/353250322.db2.gz DYQFLMMYNJVIGZ-VIFPVBQESA-N 0 0 243.079 1.726 10 30 BDEERN C=CCNC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000334224320 166378487 /nfs/dbraw/zinc/37/84/87/166378487.db2.gz XSOREGBRGCUUSF-NXEZZACHSA-N 0 0 212.293 1.165 10 30 BDEERN CC1(C)CCSC[C@@]1(C#N)OCCO ZINC000232772895 353394494 /nfs/dbraw/zinc/39/44/94/353394494.db2.gz TZDBJBSUMUPUCL-SNVBAGLBSA-N 0 0 215.318 1.421 10 30 BDEERN C=CCSCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190483625 353398531 /nfs/dbraw/zinc/39/85/31/353398531.db2.gz YQNZIPGVGXVJNH-GHMZBOCLSA-N 0 0 243.372 1.837 10 30 BDEERN C#CC(C)(C)Oc1nsnc1Cl ZINC000135118239 353524923 /nfs/dbraw/zinc/52/49/23/353524923.db2.gz XIGSEYXPXBLMFF-UHFFFAOYSA-N 0 0 202.666 1.982 10 30 BDEERN Cc1cc(N(C)C[C@H](O)C2CC2)c(C#N)c(C)n1 ZINC000301801759 188415192 /nfs/dbraw/zinc/41/51/92/188415192.db2.gz WHGAXNBKFYAILM-AWEZNQCLSA-N 0 0 245.326 1.777 10 30 BDEERN N#Cc1ncn(-c2ccc(N)c3ncccc23)n1 ZINC000061841584 188485883 /nfs/dbraw/zinc/48/58/83/188485883.db2.gz PRISEHYVXQFTQO-UHFFFAOYSA-N 0 0 236.238 1.269 10 30 BDEERN COc1ccc(OCCCC/C(N)=N/O)cc1 ZINC000049580354 188480888 /nfs/dbraw/zinc/48/08/88/188480888.db2.gz KMMAUGWHVXMXEI-UHFFFAOYSA-N 0 0 238.287 1.991 10 30 BDEERN N#CCC(=O)Nc1ccc([N+](=O)[O-])cc1F ZINC000044422037 181033881 /nfs/dbraw/zinc/03/38/81/181033881.db2.gz PGUOGMZBLCHVIB-UHFFFAOYSA-N 0 0 223.163 1.586 10 30 BDEERN N#CCCN(C(=O)c1ncccc1O)C1CC1 ZINC000042549696 181037200 /nfs/dbraw/zinc/03/72/00/181037200.db2.gz BSXPWSMVPPKETQ-UHFFFAOYSA-N 0 0 231.255 1.305 10 30 BDEERN N#CCCN(CC#N)Cc1cccnc1 ZINC000019814427 181037213 /nfs/dbraw/zinc/03/72/13/181037213.db2.gz ARZXJEZYLFYMBN-UHFFFAOYSA-N 0 0 200.245 1.321 10 30 BDEERN O=C(CCS)Nc1cncc(F)c1 ZINC000300999039 363270507 /nfs/dbraw/zinc/27/05/07/363270507.db2.gz XHBGBGWWRRLXPP-UHFFFAOYSA-N 0 0 200.238 1.479 10 30 BDEERN N#CCCN(N)C1Cc2ccccc2C1 ZINC000029464627 181037644 /nfs/dbraw/zinc/03/76/44/181037644.db2.gz ALHHFWSNXLQMNM-UHFFFAOYSA-N 0 0 201.273 1.243 10 30 BDEERN N#CCN(CC#N)CCC(=O)c1ccccc1 ZINC000075252496 181040622 /nfs/dbraw/zinc/04/06/22/181040622.db2.gz QEVFRGVGLLGFLD-UHFFFAOYSA-N 0 0 227.267 1.609 10 30 BDEERN N#C[C@@H](NC[C@@H]1CCCO1)C1CCOCC1 ZINC000052178786 181057311 /nfs/dbraw/zinc/05/73/11/181057311.db2.gz HTRGQYDYYUVVFW-NWDGAFQWSA-N 0 0 224.304 1.074 10 30 BDEERN N#C[C@@H](N)COc1ccc(Br)cc1 ZINC000019665769 181056467 /nfs/dbraw/zinc/05/64/67/181056467.db2.gz HVQCILIXMFBAON-MRVPVSSYSA-N 0 0 241.088 1.679 10 30 BDEERN N#C[C@@H](N)CSc1ccc(F)c(F)c1 ZINC000045332989 181056618 /nfs/dbraw/zinc/05/66/18/181056618.db2.gz XZJVBBAXPHWPON-ZCFIWIBFSA-N 0 0 214.240 1.908 10 30 BDEERN N#C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccccc1 ZINC000040215279 181056727 /nfs/dbraw/zinc/05/67/27/181056727.db2.gz GCPQUSQQBIOIRF-NEPJUHHUSA-N 0 0 230.267 1.546 10 30 BDEERN N#C[C@@H](NC[C@H]1CCCO1)c1cccnc1 ZINC000037940134 181057085 /nfs/dbraw/zinc/05/70/85/181057085.db2.gz JUCLLWPJASUEIK-VXGBXAGGSA-N 0 0 217.272 1.415 10 30 BDEERN N#C[C@H](N)CSc1ncnc2ccccc21 ZINC000045366351 181064670 /nfs/dbraw/zinc/06/46/70/181064670.db2.gz JIXFPCDSWQLQNR-QMMMGPOBSA-N 0 0 230.296 1.573 10 30 BDEERN N#C[C@H](NC(=O)[C@H]1CCCO1)c1ccccc1 ZINC000040215282 181064880 /nfs/dbraw/zinc/06/48/80/181064880.db2.gz GCPQUSQQBIOIRF-NWDGAFQWSA-N 0 0 230.267 1.546 10 30 BDEERN N#C[C@H](N)Cn1ccnc1-c1cccs1 ZINC000045323112 181065338 /nfs/dbraw/zinc/06/53/38/181065338.db2.gz FQGJOMASMMZTLG-QMMMGPOBSA-N 0 0 218.285 1.462 10 30 BDEERN C[C@H]1C[C@H](OCC(N)=NO)C[C@@H](C)C1 ZINC000252472551 363305378 /nfs/dbraw/zinc/30/53/78/363305378.db2.gz PMIQJEOCHWJJKU-BRPSZJMVSA-N 0 0 200.282 1.574 10 30 BDEERN N#C[C@H](NCCO)c1cc(F)ccc1F ZINC000053708032 181066301 /nfs/dbraw/zinc/06/63/01/181066301.db2.gz RGGZFSXATWWFRP-JTQLQIEISA-N 0 0 212.199 1.111 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1N1CCC[C@@H]1C(N)=O ZINC000037146809 181058595 /nfs/dbraw/zinc/05/85/95/181058595.db2.gz NKFBEFUTGNOBRJ-HBNTYKKESA-N 0 0 221.304 1.018 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CCOCC1 ZINC000061888558 181059468 /nfs/dbraw/zinc/05/94/68/181059468.db2.gz UTHSMPLFVSFEOH-QWRGUYRKSA-N 0 0 222.288 1.221 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CCOCC1 ZINC000061888556 181059513 /nfs/dbraw/zinc/05/95/13/181059513.db2.gz UTHSMPLFVSFEOH-WDEREUQCSA-N 0 0 222.288 1.221 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(N)cc1 ZINC000061890591 181059873 /nfs/dbraw/zinc/05/98/73/181059873.db2.gz HXEJQENQXJNTHO-JQWIXIFHSA-N 0 0 229.283 1.691 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1cscn1 ZINC000061892747 181061118 /nfs/dbraw/zinc/06/11/18/181061118.db2.gz GKYXSGFXKWCRLG-WCBMZHEXSA-N 0 0 207.302 1.925 10 30 BDEERN N#C[C@@](N)(CN1CCCC1)c1ccccc1 ZINC000045178847 181061762 /nfs/dbraw/zinc/06/17/62/181061762.db2.gz AYMRUMVTUJSIPG-CYBMUJFWSA-N 0 0 215.300 1.460 10 30 BDEERN N#C[C@H](C(=O)NCC(F)(F)F)c1ccccc1 ZINC000061614233 181063061 /nfs/dbraw/zinc/06/30/61/181063061.db2.gz DRPNNHHOMCRPTD-VIFPVBQESA-N 0 0 242.200 1.972 10 30 BDEERN N#C[C@H]1CC(=O)N(CCOc2ccccc2)C1 ZINC000041252322 181067690 /nfs/dbraw/zinc/06/76/90/181067690.db2.gz JZPVTDHZQPVZGU-LLVKDONJSA-N 0 0 230.267 1.437 10 30 BDEERN N#C[C@H]1CCCC[C@H]1N1CCC[C@@H]1C(N)=O ZINC000037146811 181069301 /nfs/dbraw/zinc/06/93/01/181069301.db2.gz NKFBEFUTGNOBRJ-GMTAPVOTSA-N 0 0 221.304 1.018 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1csnn1 ZINC000061892046 181069438 /nfs/dbraw/zinc/06/94/38/181069438.db2.gz NTXHSCJNEUAJHT-VXNVDRBHSA-N 0 0 208.290 1.320 10 30 BDEERN N#C[C@H]1CN(C(=O)OCc2ccccc2)CCO1 ZINC000082158924 181069487 /nfs/dbraw/zinc/06/94/87/181069487.db2.gz QPSJIQOAWUFZJA-LBPRGKRZSA-N 0 0 246.266 1.548 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1ccncn1 ZINC000061892594 181069983 /nfs/dbraw/zinc/06/99/83/181069983.db2.gz PAERYZNKDADVTQ-MWLCHTKSSA-N 0 0 202.261 1.258 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)CC1CC1 ZINC000049728808 181089004 /nfs/dbraw/zinc/08/90/04/181089004.db2.gz NJLICBHJQQVTBN-UHFFFAOYSA-N 0 0 215.256 1.879 10 30 BDEERN N#Cc1cc(N)ccc1OC[C@@H]1CCOC1 ZINC000048669606 181089522 /nfs/dbraw/zinc/08/95/22/181089522.db2.gz CHNDVXGXJRZUQV-SECBINFHSA-N 0 0 218.256 1.556 10 30 BDEERN N#Cc1cc(N)ccc1NCc1cn[nH]c1 ZINC000042358710 181089699 /nfs/dbraw/zinc/08/96/99/181089699.db2.gz FBTYUXSWFBXSAM-UHFFFAOYSA-N 0 0 213.244 1.476 10 30 BDEERN N#Cc1cc2c(cccc2OC[C@@H]2CO2)[nH]1 ZINC000036438934 181092850 /nfs/dbraw/zinc/09/28/50/181092850.db2.gz WANDYUHWUAJSBK-VIFPVBQESA-N 0 0 214.224 1.817 10 30 BDEERN N#Cc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)o1 ZINC000335072332 181100535 /nfs/dbraw/zinc/10/05/35/181100535.db2.gz WNDDMCKVUZEQRU-WPRPVWTQSA-N 0 0 234.255 1.042 10 30 BDEERN C[C@@]1(C(=O)Nc2cn[nH]c2)CCCNC1=O ZINC000330334564 134004672 /nfs/dbraw/zinc/00/46/72/134004672.db2.gz YSUSYGMSKJWRRU-SNVBAGLBSA-N 0 0 222.248 1.754 10 30 BDEERN N#Cc1ccc(NCCCn2ccnc2)c(N)c1 ZINC000035674438 181121368 /nfs/dbraw/zinc/12/13/68/181121368.db2.gz XPULRBHVJCWEFB-UHFFFAOYSA-N 0 0 241.298 1.839 10 30 BDEERN N#Cc1cccc(-c2csc(=O)[nH]2)c1 ZINC000069637443 181133625 /nfs/dbraw/zinc/13/36/25/181133625.db2.gz AMMVGGNALZCLBC-UHFFFAOYSA-N 0 0 202.238 1.975 10 30 BDEERN N#Cc1cccn(Cc2ccncc2)c1=O ZINC000049814888 181150849 /nfs/dbraw/zinc/15/08/49/181150849.db2.gz XAHUVNOCJHSDKR-UHFFFAOYSA-N 0 0 211.224 1.163 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCO[C@@H](C3CC3)C2)n1 ZINC000295086199 181157376 /nfs/dbraw/zinc/15/73/76/181157376.db2.gz RREUSSWYDPFISV-ZYHUDNBSSA-N 0 0 244.298 1.718 10 30 BDEERN N#Cc1cnc(Nc2cc(Cl)ncn2)cn1 ZINC000098178639 181163055 /nfs/dbraw/zinc/16/30/55/181163055.db2.gz YUDAHIXCGGQFGW-UHFFFAOYSA-N 0 0 232.634 1.535 10 30 BDEERN N#Cc1coc2ccc([N+](=O)[O-])cc2c1=O ZINC000036150036 181165619 /nfs/dbraw/zinc/16/56/19/181165619.db2.gz CRXKYEYNBPXYOP-UHFFFAOYSA-N 0 0 216.152 1.573 10 30 BDEERN N#Cc1ncccc1COC[C@@H]1CCOC1 ZINC000061664954 181170989 /nfs/dbraw/zinc/17/09/89/181170989.db2.gz NANYFCUJPWMFGS-SNVBAGLBSA-N 0 0 218.256 1.506 10 30 BDEERN N#Cc1ncn(-c2ncccc2C(F)(F)F)n1 ZINC000057363514 181175867 /nfs/dbraw/zinc/17/58/67/181175867.db2.gz AHRBLGTZDJWMIC-UHFFFAOYSA-N 0 0 239.160 1.553 10 30 BDEERN N#Cc1nccnc1SC(F)(F)F ZINC000091252751 181174786 /nfs/dbraw/zinc/17/47/86/181174786.db2.gz PTZORZBIYPOGEZ-UHFFFAOYSA-N 0 0 205.164 1.960 10 30 BDEERN N#Cc1nccnc1Sc1ccncc1N ZINC000054378893 181174806 /nfs/dbraw/zinc/17/48/06/181174806.db2.gz UTPFUPXMBHEXBH-UHFFFAOYSA-N 0 0 229.268 1.477 10 30 BDEERN N#Cc1nccnc1Oc1ccc2c(c1)OCO2 ZINC000054379903 181174943 /nfs/dbraw/zinc/17/49/43/181174943.db2.gz QAMDEIIPBCCUOV-UHFFFAOYSA-N 0 0 241.206 1.869 10 30 BDEERN N#Cc1nccnc1N[C@@H]1CCCC[C@H]1O ZINC000054378347 181175239 /nfs/dbraw/zinc/17/52/39/181175239.db2.gz LBQJBFCCXAHJII-PSASIEDQSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1nccnc1OC[C@@H]1CCCCO1 ZINC000054379616 181175309 /nfs/dbraw/zinc/17/53/09/181175309.db2.gz BXUKJQDQXJZABT-VIFPVBQESA-N 0 0 219.244 1.296 10 30 BDEERN N/C(=N/O)c1ncccc1COCC(F)(F)F ZINC000061658338 181180042 /nfs/dbraw/zinc/18/00/42/181180042.db2.gz YUYNEIQNKOMWRM-UHFFFAOYSA-N 0 0 249.192 1.255 10 30 BDEERN N/C(=N\O)c1ccccc1COCC(F)(F)F ZINC000019473361 181180860 /nfs/dbraw/zinc/18/08/60/181180860.db2.gz FUSFPMCPLSVNFU-UHFFFAOYSA-N 0 0 248.204 1.860 10 30 BDEERN N/C(=N\O)c1ccc(Cn2ccnc2)cc1 ZINC000019439276 181180924 /nfs/dbraw/zinc/18/09/24/181180924.db2.gz BBVFTVYELNTMMH-UHFFFAOYSA-N 0 0 216.244 1.026 10 30 BDEERN N/C(Cc1ccc(F)cc1Br)=N\O ZINC000019268883 181183924 /nfs/dbraw/zinc/18/39/24/181183924.db2.gz WUUPIDGAIHBRIS-UHFFFAOYSA-N 0 0 247.067 1.877 10 30 BDEERN N/C(COc1ccccc1C(F)(F)F)=N\O ZINC000019808437 181184203 /nfs/dbraw/zinc/18/42/03/181184203.db2.gz VMIBKXUIUGCQIT-UHFFFAOYSA-N 0 0 234.177 1.831 10 30 BDEERN N/C(CCNc1cccc(Cl)c1)=N\O ZINC000021953816 181182527 /nfs/dbraw/zinc/18/25/27/181182527.db2.gz ZAILGRNVDJGOHD-UHFFFAOYSA-N 0 0 213.668 1.888 10 30 BDEERN Brc1coc(C=Nn2cnnc2)c1 ZINC000308326455 355349498 /nfs/dbraw/zinc/34/94/98/355349498.db2.gz GMVJKHWQMVIQLN-UHFFFAOYSA-N 0 0 241.048 1.516 10 30 BDEERN O=C1C(=CNO)C=C(Cl)C=C1Cl ZINC000137360981 355808413 /nfs/dbraw/zinc/80/84/13/355808413.db2.gz LNLOBRKIDGZKKZ-ARJAWSKDSA-N 0 0 206.028 1.677 10 30 BDEERN CN1CCN(C(=O)CC2CCCCC2)C[C@H]1C#N ZINC000336060435 134068401 /nfs/dbraw/zinc/06/84/01/134068401.db2.gz PRRRVWJZJFUGSD-CYBMUJFWSA-N 0 0 249.358 1.623 10 30 BDEERN C[C@@H](O)C#Cc1cccc(C(F)(F)F)n1 ZINC000201846908 356413195 /nfs/dbraw/zinc/41/31/95/356413195.db2.gz NUVWRDFARRKPAJ-SSDOTTSWSA-N 0 0 215.174 1.833 10 30 BDEERN C=C(C[C@@H](O)CC)On1nnc2ccccc21 ZINC000205952487 356465036 /nfs/dbraw/zinc/46/50/36/356465036.db2.gz HLIBUULCKSVRJF-JTQLQIEISA-N 0 0 233.271 1.535 10 30 BDEERN N#Cc1cccn2c(Br)cnc12 ZINC000212063303 356601396 /nfs/dbraw/zinc/60/13/96/356601396.db2.gz HCGIIMJPUKYGKZ-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN CC(C)(C)OC(=O)NC[C@@H]1CC[C@H]2O[C@H]21 ZINC000675051681 538475107 /nfs/dbraw/zinc/47/51/07/538475107.db2.gz YECDILQHQJBHKH-YIZRAAEISA-N 0 0 213.277 1.689 10 30 BDEERN N#CC1(C(=O)N2C[C@@H]3CCC[C@H]32)CCOCC1 ZINC000609995402 356679325 /nfs/dbraw/zinc/67/93/25/356679325.db2.gz DZQVAVNAFRNMFP-WDEREUQCSA-N 0 0 234.299 1.318 10 30 BDEERN CCOC(=O)C#Cc1cc(N)ccc1C ZINC000675079128 538517968 /nfs/dbraw/zinc/51/79/68/538517968.db2.gz WSTSUQVQECPPMU-UHFFFAOYSA-N 0 0 203.241 1.492 10 30 BDEERN COC(=O)[C@@]1(C)O[C@@]1(C)CC(C)(C)OC ZINC000085658121 538544812 /nfs/dbraw/zinc/54/48/12/538544812.db2.gz TUAWRUQJEIDRSQ-WDEREUQCSA-N 0 0 216.277 1.522 10 30 BDEERN C=CC[C@@](N)(C(=O)OC)c1ccccc1 ZINC000034599914 356702463 /nfs/dbraw/zinc/70/24/63/356702463.db2.gz AYOWYFPOPCENBC-LBPRGKRZSA-N 0 0 205.257 1.590 10 30 BDEERN COC(=O)[C@@]1(C)O[C@]12CC(C)(C)OC2(C)C ZINC000086928252 538561922 /nfs/dbraw/zinc/56/19/22/538561922.db2.gz PGQLDIMCGYDWFH-NEPJUHHUSA-N 0 0 228.288 1.665 10 30 BDEERN COCC[C@]1(C)O[C@@]1(C(=O)OC)C(C)C ZINC000086182562 538550400 /nfs/dbraw/zinc/55/04/00/538550400.db2.gz JYHMZXCPARMUQP-WDEREUQCSA-N 0 0 216.277 1.380 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]1(C)CCOC ZINC000086166071 538551727 /nfs/dbraw/zinc/55/17/27/538551727.db2.gz HCZAXNWJAIRJPU-QWRGUYRKSA-N 0 0 216.277 1.524 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12COCC2(C)C ZINC000312968182 538572997 /nfs/dbraw/zinc/57/29/97/538572997.db2.gz IZGLXRGUFXOJMS-RYUDHWBXSA-N 0 0 228.288 1.380 10 30 BDEERN Cn1ncnc1CNc1ccc(C#N)c(Cl)c1 ZINC000088572028 356743527 /nfs/dbraw/zinc/74/35/27/356743527.db2.gz BBZBDEMSRFDJOO-UHFFFAOYSA-N 0 0 247.689 1.952 10 30 BDEERN CN1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 ZINC000216167818 357066675 /nfs/dbraw/zinc/06/66/75/357066675.db2.gz QULQIIZIVPRBAF-SECBINFHSA-N 0 0 225.292 1.061 10 30 BDEERN CCOC(=O)[C@@H]1O[C@]1(C)c1ccc(F)cn1 ZINC000156529387 538786948 /nfs/dbraw/zinc/78/69/48/538786948.db2.gz JTNFMFAKLZXXHB-GXSJLCMTSA-N 0 0 225.219 1.398 10 30 BDEERN CN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000026507661 357159807 /nfs/dbraw/zinc/15/98/07/357159807.db2.gz GLUABVVBHWBPKU-UHFFFAOYSA-N 0 0 245.307 1.438 10 30 BDEERN C#CC[C@H](NN)[C@@H]1CS[C@H](C)[C@H](C)S1 ZINC000300034583 357174287 /nfs/dbraw/zinc/17/42/87/357174287.db2.gz ZLABYNUCPZGHBM-KATARQTJSA-N 0 0 230.402 1.467 10 30 BDEERN Cc1nn(C)cc1CN[C@@H]1CCCC[C@H]1C#N ZINC000168723863 357198048 /nfs/dbraw/zinc/19/80/48/357198048.db2.gz KREGYTAMPFSFRC-WCQYABFASA-N 0 0 232.331 1.901 10 30 BDEERN C=CCN1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189339643 357629479 /nfs/dbraw/zinc/62/94/79/357629479.db2.gz OABCESQHDFJTLG-VHSXEESVSA-N 0 0 223.276 1.326 10 30 BDEERN C=C(C)C[C@@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188943516 357605805 /nfs/dbraw/zinc/60/58/05/357605805.db2.gz SNYVZRKULGOFMY-GHMZBOCLSA-N 0 0 238.331 1.326 10 30 BDEERN CC(C)(C)n1cc(CN[C@@H]2CCC[C@H]2C#N)nn1 ZINC000232511300 357662922 /nfs/dbraw/zinc/66/29/22/357662922.db2.gz FDNKMYVMPRVPDQ-CMPLNLGQSA-N 0 0 247.346 1.815 10 30 BDEERN CCC[NH+](CCC)C1CC(C#CC(=O)[O-])C1 ZINC000685950494 538893858 /nfs/dbraw/zinc/89/38/58/538893858.db2.gz RRQRRDQTRXJGPJ-UHFFFAOYSA-N 0 0 223.316 1.975 10 30 BDEERN Cn1cnc(C#CC(=O)OC(C)(C)C)c1 ZINC000685952907 538894493 /nfs/dbraw/zinc/89/44/93/538894493.db2.gz GGQUXFGYBRGHOV-UHFFFAOYSA-N 0 0 206.245 1.113 10 30 BDEERN CCN(CCC#N)c1nccn(C(C)(C)C)c1=O ZINC000061760510 169816654 /nfs/dbraw/zinc/81/66/54/169816654.db2.gz IBQRSVQPGQTQQL-UHFFFAOYSA-N 0 0 248.330 1.738 10 30 BDEERN CCS(=O)(=O)OCC(=O)c1ccccc1 ZINC000584591671 358111050 /nfs/dbraw/zinc/11/10/50/358111050.db2.gz SBDIUAVDQZCLSQ-UHFFFAOYSA-N 0 0 228.269 1.236 10 30 BDEERN CC[C@H](C#N)C(=O)N1CCC[C@@H]1CCCO ZINC000052763714 358229764 /nfs/dbraw/zinc/22/97/64/358229764.db2.gz BIRKQHJVBJNLJH-GHMZBOCLSA-N 0 0 224.304 1.300 10 30 BDEERN C=CC[C@@H](Cc1ccc2c(c1)OCO2)C(N)=O ZINC000584615071 358279588 /nfs/dbraw/zinc/27/95/88/358279588.db2.gz NNESSHVAGBRBLR-JTQLQIEISA-N 0 0 233.267 1.635 10 30 BDEERN C=CCOC(=O)c1ccc(OC(C)=O)cc1 ZINC000584591448 358249865 /nfs/dbraw/zinc/24/98/65/358249865.db2.gz BKCIVVOZMCHPSF-UHFFFAOYSA-N 0 0 220.224 1.955 10 30 BDEERN C=CC[N@@H+](C)[C@H](C(=O)[O-])c1ccc(OC)cc1 ZINC000584595286 358252816 /nfs/dbraw/zinc/25/28/16/358252816.db2.gz IWIDXWDWRWWWAD-LBPRGKRZSA-N 0 0 235.283 1.939 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1C[C@@H](CC=O)C1 ZINC000584601188 358258145 /nfs/dbraw/zinc/25/81/45/358258145.db2.gz VGPJTIFKZYJWDP-DTORHVGOSA-N 0 0 213.277 1.879 10 30 BDEERN C=C[C@H](CCC(=O)OC)CC(=O)OC ZINC000584602564 358260495 /nfs/dbraw/zinc/26/04/95/358260495.db2.gz PNBQLFQKMYNPRN-MRVPVSSYSA-N 0 0 200.234 1.305 10 30 BDEERN C=CCC1=CN(C(=O)OCC)CCC1=O ZINC000584604504 358263070 /nfs/dbraw/zinc/26/30/70/358263070.db2.gz KEAQTMGVWNIORI-UHFFFAOYSA-N 0 0 209.245 1.878 10 30 BDEERN CC(C)(C)[C@H](C=O)CCOS(C)(=O)=O ZINC000584608393 358269165 /nfs/dbraw/zinc/26/91/65/358269165.db2.gz JGFDJZONWWUDPG-QMMMGPOBSA-N 0 0 222.306 1.214 10 30 BDEERN CC(=O)NC/C=C/c1ccc(C#N)cc1 ZINC000584610032 358272385 /nfs/dbraw/zinc/27/23/85/358272385.db2.gz CPXLSWBZCOBIGL-NSCUHMNNSA-N 0 0 200.241 1.708 10 30 BDEERN CCOCC/C=C/C(=O)C(=O)OCC ZINC000584610231 358273302 /nfs/dbraw/zinc/27/33/02/358273302.db2.gz PYXAYYJIXASFCP-FNORWQNLSA-N 0 0 200.234 1.101 10 30 BDEERN CCCOC=CC(=O)[C@H](C)C(=O)OC ZINC000584610288 358273453 /nfs/dbraw/zinc/27/34/53/358273453.db2.gz XVURCYCTVOSVDK-IVGLGHLBSA-N 0 0 200.234 1.305 10 30 BDEERN CCOC1=CC(=O)C=C(Br)C1=O ZINC000584624542 358292322 /nfs/dbraw/zinc/29/23/22/358292322.db2.gz ZJRWFLQTEVEMGB-UHFFFAOYSA-N 0 0 231.045 1.337 10 30 BDEERN O[C@@H]1CC[C@@H](CC#CCO[C@@H]2CCCCO2)O1 ZINC000584625607 358294790 /nfs/dbraw/zinc/29/47/90/358294790.db2.gz TWDSRJHFTIUDIA-AGIUHOORSA-N 0 0 240.299 1.421 10 30 BDEERN N#Cc1cnc2c(N)n(-c3ccccc3)nc2c1 ZINC000584625754 358294850 /nfs/dbraw/zinc/29/48/50/358294850.db2.gz UTNMGJCHYMLOKI-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN COc1ccccc1N(C)C(=O)N[C@H](C)C#N ZINC000584630330 358299597 /nfs/dbraw/zinc/29/95/97/358299597.db2.gz WUECTHIWQNBDJI-SECBINFHSA-N 0 0 233.271 1.753 10 30 BDEERN O=CC[C@H](C[N+](=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000584630560 358300366 /nfs/dbraw/zinc/30/03/66/358300366.db2.gz VBHSYOIKYYJZQR-MRVPVSSYSA-N 0 0 238.199 1.544 10 30 BDEERN C=CCC(C)(C)CS(=O)(=O)c1ncccn1 ZINC000584648665 358303506 /nfs/dbraw/zinc/30/35/06/358303506.db2.gz KFPJSMICSKGOOZ-UHFFFAOYSA-N 0 0 240.328 1.853 10 30 BDEERN C=C1C(=O)OC[C@H]1c1ccc(OC)cc1 ZINC000584634612 358318882 /nfs/dbraw/zinc/31/88/82/358318882.db2.gz QNXBPTSQTFOTRQ-LLVKDONJSA-N 0 0 204.225 1.892 10 30 BDEERN CN(C)N1CCC(O)(C#Cc2ccccc2)CC1 ZINC000584636878 358321709 /nfs/dbraw/zinc/32/17/09/358321709.db2.gz HUTJJZPTLJBTPJ-UHFFFAOYSA-N 0 0 244.338 1.342 10 30 BDEERN C=CCS(=O)(=O)c1ccc2c(cnn2C)c1 ZINC000584637263 358322769 /nfs/dbraw/zinc/32/27/69/358322769.db2.gz QXHRIQFITRDNMS-UHFFFAOYSA-N 0 0 236.296 1.533 10 30 BDEERN C#CCN1C[C@H](CO)O[C@H]1c1ccccc1 ZINC000584638709 358324626 /nfs/dbraw/zinc/32/46/26/358324626.db2.gz UCDQITSRRBSTJG-OLZOCXBDSA-N 0 0 217.268 1.012 10 30 BDEERN OCCC[C@H](O)CC#CCO[C@@H]1CCCCO1 ZINC000584639860 358325771 /nfs/dbraw/zinc/32/57/71/358325771.db2.gz IHAKIRQWFRGJBX-OLZOCXBDSA-N 0 0 242.315 1.057 10 30 BDEERN C[C@@H]1COCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000310069636 358442810 /nfs/dbraw/zinc/44/28/10/358442810.db2.gz YWGJOLICVXPYHS-WYUUTHIRSA-N 0 0 236.315 1.467 10 30 BDEERN C=CCCC(=O)N[C@@H]1CCc2nc(CC)nn2C1 ZINC000114868115 358448657 /nfs/dbraw/zinc/44/86/57/358448657.db2.gz GTSQCNLZGVLRIX-SNVBAGLBSA-N 0 0 248.330 1.238 10 30 BDEERN CC(C)[C@@H]1CCCN1C(=O)C#CBr ZINC000306148730 358755605 /nfs/dbraw/zinc/75/56/05/358755605.db2.gz BHGLYLOKEISFTM-VIFPVBQESA-N 0 0 244.132 1.989 10 30 BDEERN C[C@H](NC(=O)C#CBr)C1CC1 ZINC000306153280 358919065 /nfs/dbraw/zinc/91/90/65/358919065.db2.gz DVBWJHMFXNWHDN-LURJTMIESA-N 0 0 216.078 1.257 10 30 BDEERN CO/N=C/c1cc(O)c(O)c(Cl)c1 ZINC000306174732 358983250 /nfs/dbraw/zinc/98/32/50/358983250.db2.gz HOHDJFXLPFPHEL-ONNFQVAWSA-N 0 0 201.609 1.732 10 30 BDEERN CC(C)(NC(=O)C#CBr)C1CC1 ZINC000306186029 359001741 /nfs/dbraw/zinc/00/17/41/359001741.db2.gz ITMLVUZDQBMBNH-UHFFFAOYSA-N 0 0 230.105 1.647 10 30 BDEERN CC[C@@H](S)C(=O)N[C@@H]1CCSC1 ZINC000306214043 359314671 /nfs/dbraw/zinc/31/46/71/359314671.db2.gz XYHYBPLZLDGJNK-RNFRBKRXSA-N 0 0 205.348 1.317 10 30 BDEERN CC[C@@H]1CCCN(C(=O)C#CBr)C1 ZINC000306309228 359590621 /nfs/dbraw/zinc/59/06/21/359590621.db2.gz IDVBHPCEHIOLHC-SECBINFHSA-N 0 0 244.132 1.991 10 30 BDEERN CC(C)C=Nn1c(=S)[nH][nH]c1=S ZINC000393335901 359628375 /nfs/dbraw/zinc/62/83/75/359628375.db2.gz DOOUZPABEDYKNS-UHFFFAOYSA-N 0 0 202.308 1.345 10 30 BDEERN Cc1ccnc(N[C@@H]2CCC[C@H](O)C2)c1C#N ZINC000612070315 359632175 /nfs/dbraw/zinc/63/21/75/359632175.db2.gz DBLDKMXPDIUILE-MNOVXSKESA-N 0 0 231.299 1.977 10 30 BDEERN N#CCNc1nc(C(F)(F)F)ns1 ZINC000306332643 359632995 /nfs/dbraw/zinc/63/29/95/359632995.db2.gz DNPQBMKOPQSGDK-UHFFFAOYSA-N 0 0 208.168 1.492 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](CC#N)C2)O1 ZINC000397650113 359635080 /nfs/dbraw/zinc/63/50/80/359635080.db2.gz TYCZRHCHCDAJOF-GRYCIOLGSA-N 0 0 236.315 1.706 10 30 BDEERN C#CC(C)(C)Nc1nc(Cl)nc(OC)n1 ZINC000069682398 359769858 /nfs/dbraw/zinc/76/98/58/359769858.db2.gz RGRRQTWLNWNJQS-UHFFFAOYSA-N 0 0 226.667 1.357 10 30 BDEERN O=C(C#CBr)N1CC[C@@H]2CCC[C@@H]21 ZINC000306411905 359820418 /nfs/dbraw/zinc/82/04/18/359820418.db2.gz PKBLLSTXUKANSM-IUCAKERBSA-N 0 0 242.116 1.743 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)C[C@@H]1CCCO1 ZINC000087215667 359903051 /nfs/dbraw/zinc/90/30/51/359903051.db2.gz AYUCLTVYBQZWJD-GARJFASQSA-N 0 0 222.288 1.364 10 30 BDEERN CC[C@@H](S)C(=O)N1CCC[C@@H](C)C1 ZINC000306433456 359940438 /nfs/dbraw/zinc/94/04/38/359940438.db2.gz WVNNWDNXHNGZOD-RKDXNWHRSA-N 0 0 201.335 1.953 10 30 BDEERN C=CS(=O)(=O)c1nc(Cl)c(C#N)s1 ZINC000306436818 359944629 /nfs/dbraw/zinc/94/46/29/359944629.db2.gz DSMRQELGZCDZNC-UHFFFAOYSA-N 0 0 234.689 1.585 10 30 BDEERN CN(CC(F)(F)F)C(=O)C#CBr ZINC000306451535 360034335 /nfs/dbraw/zinc/03/43/35/360034335.db2.gz SOTHFRBSLKVOSQ-UHFFFAOYSA-N 0 0 244.010 1.363 10 30 BDEERN C#CCON=c1cc(Br)[nH]cn1 ZINC000306472581 360100394 /nfs/dbraw/zinc/10/03/94/360100394.db2.gz CGOAQZGSUVBQPP-UHFFFAOYSA-N 0 0 228.049 1.216 10 30 BDEERN CC[C@@H](C)[C@@]1(C=O)CCS(=O)(=O)C1 ZINC000306476922 360112518 /nfs/dbraw/zinc/11/25/18/360112518.db2.gz YOBVVZDOBSIACP-RKDXNWHRSA-N 0 0 204.291 1.036 10 30 BDEERN C[C@@H](NC(=O)[C@H](C)S)[C@@H]1CCCCO1 ZINC000306478170 360125037 /nfs/dbraw/zinc/12/50/37/360125037.db2.gz ZKWORQACVQMHFO-VGMNWLOBSA-N 0 0 217.334 1.379 10 30 BDEERN C[C@@H](C#N)N1CC[S@@](=O)C(C)(C)CC1 ZINC000306492633 360219977 /nfs/dbraw/zinc/21/99/77/360219977.db2.gz XTTQFKAICFBUKL-LKFCYVNXSA-N 0 0 214.334 1.131 10 30 BDEERN N#CCNC(=O)c1cc(Cl)ns1 ZINC000306496765 360225731 /nfs/dbraw/zinc/22/57/31/360225731.db2.gz FKHPITBZHSBJQM-UHFFFAOYSA-N 0 0 201.638 1.050 10 30 BDEERN C=C[C@H](NCC1C[C@H](C)O[C@@H](C)C1)C(=O)OC ZINC000619704690 363722646 /nfs/dbraw/zinc/72/26/46/363722646.db2.gz XSTMMWBOMPBSOK-NHCYSSNCSA-N 0 0 241.331 1.507 10 30 BDEERN CCn1cncc1[C@@H]1CCC[C@@H](C=O)O1 ZINC000306563022 360439850 /nfs/dbraw/zinc/43/98/50/360439850.db2.gz PCWSIZCBZVOOHE-ONGXEEELSA-N 0 0 208.261 1.712 10 30 BDEERN CSC(=N[C@@H]1CSC[C@@H]1C)NC#N ZINC000306564700 360442663 /nfs/dbraw/zinc/44/26/63/360442663.db2.gz DXZRATYQGMCSIA-NKWVEPMBSA-N 0 0 215.347 1.528 10 30 BDEERN C=C([C@@H](O)[C@H]1CCCOC1)C(F)(F)F ZINC000306547485 360419049 /nfs/dbraw/zinc/41/90/49/360419049.db2.gz CKAIHQHUSFRFHN-JGVFFNPUSA-N 0 0 210.195 1.892 10 30 BDEERN C[C@@H]1CSC[C@@H]1NC(=O)C#CBr ZINC000306550270 360421208 /nfs/dbraw/zinc/42/12/08/360421208.db2.gz VLTBFZWBBIVVKI-RQJHMYQMSA-N 0 0 248.145 1.210 10 30 BDEERN COc1cnc(C(F)(F)F)cc1C#N ZINC000238392308 360994196 /nfs/dbraw/zinc/99/41/96/360994196.db2.gz TUHZYKFHDZEJFV-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN COc1nccc(C#N)c1OC(F)(F)F ZINC000238422613 361034334 /nfs/dbraw/zinc/03/43/34/361034334.db2.gz FMNAMFPVPVQRJL-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN N#CCc1cncc(N)c1OC(F)(F)F ZINC000238605553 361162445 /nfs/dbraw/zinc/16/24/45/361162445.db2.gz VOFJHCBCFYQMHT-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN O=C(CS)N[C@@H]1CCCCC1(F)F ZINC000306620166 361197015 /nfs/dbraw/zinc/19/70/15/361197015.db2.gz UPXXABYSMISOKL-ZCFIWIBFSA-N 0 0 209.261 1.610 10 30 BDEERN C#CCN(CC#N)C(=O)[C@@H]1CCC[C@@H]1C ZINC000379714130 361349070 /nfs/dbraw/zinc/34/90/70/361349070.db2.gz HRZIJDFJGRNBQW-WDEREUQCSA-N 0 0 204.273 1.408 10 30 BDEERN N#Cc1c(CO)ccnc1OC(F)(F)F ZINC000238728316 361372417 /nfs/dbraw/zinc/37/24/17/361372417.db2.gz DZZIJOWVCPQWQU-UHFFFAOYSA-N 0 0 218.134 1.344 10 30 BDEERN C[C@]1(c2cncc(F)c2)CC[C@H](C=O)O1 ZINC000306636116 361385806 /nfs/dbraw/zinc/38/58/06/361385806.db2.gz ATGYSDAJUXBZAI-GHMZBOCLSA-N 0 0 209.220 1.814 10 30 BDEERN N#CCc1cc(OC(F)(F)F)c(C#N)cn1 ZINC000381431866 361462767 /nfs/dbraw/zinc/46/27/67/361462767.db2.gz WXQHTVQIIFEACN-UHFFFAOYSA-N 0 0 227.145 1.918 10 30 BDEERN C#CCNC(=O)c1ccc(N)c(Cl)c1 ZINC000070602149 361596609 /nfs/dbraw/zinc/59/66/09/361596609.db2.gz LPCWFUJETCIFMC-UHFFFAOYSA-N 0 0 208.648 1.285 10 30 BDEERN N#C[C@H](N)CSc1ccc(Cl)cn1 ZINC000070615701 361631516 /nfs/dbraw/zinc/63/15/16/361631516.db2.gz RQCNMVJMIKAYLG-ZETCQYMHSA-N 0 0 213.693 1.678 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1CNC(=O)CC#N ZINC000153951267 201253060 /nfs/dbraw/zinc/25/30/60/201253060.db2.gz BWUWANJEFXRWHC-KOLCDFICSA-N 0 0 210.277 1.077 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]1(C)C(C)(C)OC ZINC000300892200 541309789 /nfs/dbraw/zinc/30/97/89/541309789.db2.gz BLVREJMKKRRCCA-OIBJUYFYSA-N 0 0 202.250 1.132 10 30 BDEERN COC(=O)[C@H]1OC12C1CC3CC(C1)CC2C3 ZINC000234574125 541311471 /nfs/dbraw/zinc/31/14/71/541311471.db2.gz BCUPCTLMNDJKNF-JQUFPMINSA-N 0 0 222.284 1.753 10 30 BDEERN CCCC(=O)NCc1ccc(C#N)cc1OC ZINC000725269738 541338985 /nfs/dbraw/zinc/33/89/85/541338985.db2.gz YBYUEYDASMYVCN-UHFFFAOYSA-N 0 0 232.283 1.983 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1cnco1 ZINC000259848785 370947936 /nfs/dbraw/zinc/94/79/36/370947936.db2.gz MMVNQOHPASTCMX-BDAKNGLRSA-N 0 0 219.244 1.487 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)c1cnco1 ZINC000259848786 370948162 /nfs/dbraw/zinc/94/81/62/370948162.db2.gz MMVNQOHPASTCMX-DTWKUNHWSA-N 0 0 219.244 1.487 10 30 BDEERN N#C[C@H]1CCCC[C@H]1NC(=O)c1cnco1 ZINC000259848788 370947586 /nfs/dbraw/zinc/94/75/86/370947586.db2.gz MMVNQOHPASTCMX-RKDXNWHRSA-N 0 0 219.244 1.487 10 30 BDEERN C=CCOC(=O)N1CCC/C1=C\C(=O)OC ZINC000616220706 369063811 /nfs/dbraw/zinc/06/38/11/369063811.db2.gz NMTLJFAFKGPWQZ-CMDGGOBGSA-N 0 0 225.244 1.462 10 30 BDEERN C[C@@H]1CCC[C@H](S(=O)(=O)CC#N)C1 ZINC000054692312 369088297 /nfs/dbraw/zinc/08/82/97/369088297.db2.gz VGFMVSXNEKIHEW-BDAKNGLRSA-N 0 0 201.291 1.503 10 30 BDEERN C[C@H]1CCC[C@H](S(=O)(=O)CC#N)C1 ZINC000054692314 369088866 /nfs/dbraw/zinc/08/88/66/369088866.db2.gz VGFMVSXNEKIHEW-IUCAKERBSA-N 0 0 201.291 1.503 10 30 BDEERN Cc1nccc(N2CCCC[C@@H]2C=O)n1 ZINC000054937729 369116293 /nfs/dbraw/zinc/11/62/93/369116293.db2.gz PJIXODNIZBDQLK-SNVBAGLBSA-N 0 0 205.261 1.343 10 30 BDEERN c1nn(C[C@H]2CO2)cc1-c1ccccc1 ZINC000054961345 369117813 /nfs/dbraw/zinc/11/78/13/369117813.db2.gz HWBKDOWXFWUDQI-LBPRGKRZSA-N 0 0 200.241 1.949 10 30 BDEERN N#Cc1ccc(NCC2CC(O)C2)cc1[N+](=O)[O-] ZINC000094592109 369310717 /nfs/dbraw/zinc/31/07/17/369310717.db2.gz ROQGSXCNWSPVLD-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN C[C@H]1CCC[C@@H]1C(=O)NC1CCN(CC#N)CC1 ZINC000230057954 369417353 /nfs/dbraw/zinc/41/73/53/369417353.db2.gz GPMUXAYPQUJMTC-AAEUAGOBSA-N 0 0 249.358 1.527 10 30 BDEERN COCCN(CCC#N)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250159764 369491251 /nfs/dbraw/zinc/49/12/51/369491251.db2.gz BPEGSXPSBIHNOS-ZSBIGDGJSA-N 0 0 236.315 1.421 10 30 BDEERN CCCNC(=O)[C@H](C)N[C@H]1CCCC[C@H]1C#N ZINC000250404092 369522383 /nfs/dbraw/zinc/52/23/83/369522383.db2.gz JIAPQKTWOWYXEB-SRVKXCTJSA-N 0 0 237.347 1.573 10 30 BDEERN CCC[C@H]1C[C@H]1Nc1ccncc1C#N ZINC000390001593 371185139 /nfs/dbraw/zinc/18/51/39/371185139.db2.gz TVYFAVFYXWRTHF-JOYOIKCWSA-N 0 0 201.273 1.976 10 30 BDEERN Cn1ccc(CN[C@@H]2CCCC[C@@H]2C#N)n1 ZINC000124741997 371227926 /nfs/dbraw/zinc/22/79/26/371227926.db2.gz QOMQMEXHGHXZAL-ZYHUDNBSSA-N 0 0 218.304 1.592 10 30 BDEERN Cn1ccc(CN[C@H]2CCCC[C@@H]2C#N)n1 ZINC000124742189 371228300 /nfs/dbraw/zinc/22/83/00/371228300.db2.gz QOMQMEXHGHXZAL-PWSUYJOCSA-N 0 0 218.304 1.592 10 30 BDEERN CS(=O)(=O)Cc1ccc(Cl)c(C#N)c1N ZINC000131869260 371700243 /nfs/dbraw/zinc/70/02/43/371700243.db2.gz SUHQLQSWMCCMAU-UHFFFAOYSA-N 0 0 244.703 1.338 10 30 BDEERN N#Cc1ccc(OCC(F)(F)F)cn1 ZINC000132061224 371750561 /nfs/dbraw/zinc/75/05/61/371750561.db2.gz NHEZOCSLOBKVOY-UHFFFAOYSA-N 0 0 202.135 1.894 10 30 BDEERN O=[S@](C[C@H]1CO1)c1ccc2c(c1)CCC2 ZINC000228457239 372030597 /nfs/dbraw/zinc/03/05/97/372030597.db2.gz FMCSXDKROQOUGD-IAQYHMDHSA-N 0 0 222.309 1.682 10 30 BDEERN N#CC[C@@H]1CCN(Cc2nccs2)C1 ZINC000306579690 372039244 /nfs/dbraw/zinc/03/92/44/372039244.db2.gz NNPOXHTWCIKPGH-SECBINFHSA-N 0 0 207.302 1.879 10 30 BDEERN COC1(CNC(=O)C#CBr)CCC1 ZINC000306594255 372042094 /nfs/dbraw/zinc/04/20/94/372042094.db2.gz FEWCHMREXGOJER-UHFFFAOYSA-N 0 0 246.104 1.028 10 30 BDEERN COc1ccc(/C=N/N)c(Br)c1O ZINC000306619115 372047718 /nfs/dbraw/zinc/04/77/18/372047718.db2.gz UILVYAJDRBTJHN-NYYWCZLTSA-N 0 0 245.076 1.456 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NCC(=O)N1CCCCC1 ZINC000228814701 372083428 /nfs/dbraw/zinc/08/34/28/372083428.db2.gz QZMVASYVXPIBGB-STQMWFEESA-N 0 0 249.358 1.671 10 30 BDEERN CS[C@H]1CCCC[C@H]1NC(=O)CC#N ZINC000228995904 372103601 /nfs/dbraw/zinc/10/36/01/372103601.db2.gz ISXDGJAPEPJYKK-BDAKNGLRSA-N 0 0 212.318 1.690 10 30 BDEERN C#CCCNc1cc(Br)ncn1 ZINC000229301948 372138922 /nfs/dbraw/zinc/13/89/22/372138922.db2.gz CNNXCYMAXZLMGR-UHFFFAOYSA-N 0 0 226.077 1.674 10 30 BDEERN C#C[C@H](NN)c1ncc(Cl)cc1Cl ZINC000229535780 372161317 /nfs/dbraw/zinc/16/13/17/372161317.db2.gz ABDLHPRGVQBVON-ZETCQYMHSA-N 0 0 216.071 1.526 10 30 BDEERN O=c1ccc2ccc(OC[C@H]3CO3)cc2o1 ZINC000006092576 183000934 /nfs/dbraw/zinc/00/09/34/183000934.db2.gz LCXLBLMRJRRPQJ-JTQLQIEISA-N 0 0 218.208 1.571 10 30 BDEERN OCC#Cc1ccc(COC[C@H]2CCCO2)cc1 ZINC000049621141 183032771 /nfs/dbraw/zinc/03/27/71/183032771.db2.gz JVPVKHXSUJCDHW-OAHLLOKOSA-N 0 0 246.306 1.726 10 30 BDEERN OCCOCC(F)(F)C(F)(F)C(F)(F)F ZINC000034412864 183082400 /nfs/dbraw/zinc/08/24/00/183082400.db2.gz TZDLXSQBIYOTMV-UHFFFAOYSA-N 0 0 244.106 1.828 10 30 BDEERN OCc1ccc(C#Cc2cccnc2)cc1 ZINC000090727807 183162648 /nfs/dbraw/zinc/16/26/48/183162648.db2.gz SHSBSAZHWHUONA-UHFFFAOYSA-N 0 0 209.248 1.974 10 30 BDEERN CCCN(CC(=O)NCC#N)c1ccc(N)cc1 ZINC000063115950 169096257 /nfs/dbraw/zinc/09/62/57/169096257.db2.gz MEXARLHHZOPMRF-UHFFFAOYSA-N 0 0 246.314 1.125 10 30 BDEERN Oc1ccc(C=Nn2cn[nH]c2=S)cc1 ZINC000000314578 183268154 /nfs/dbraw/zinc/26/81/54/183268154.db2.gz GYCBGGFOSWMRDZ-WZUFQYTHSA-N 0 0 220.257 1.528 10 30 BDEERN CCCNC1(C#N)CCC2(CC1)OCCO2 ZINC000020380195 169253914 /nfs/dbraw/zinc/25/39/14/169253914.db2.gz XIGPRFGXQGHVLX-UHFFFAOYSA-N 0 0 224.304 1.565 10 30 BDEERN CCCN[C@](C)(C#N)CN(C)Cc1nccn1C ZINC000062319636 169292758 /nfs/dbraw/zinc/29/27/58/169292758.db2.gz VYDQXFVOJUMMQB-CYBMUJFWSA-N 0 0 249.362 1.134 10 30 BDEERN CCC[C@@H](C#N)N1CCN(C(=O)OC)CC1 ZINC000070995127 169342690 /nfs/dbraw/zinc/34/26/90/169342690.db2.gz NSCGYNYLOJRIAI-JTQLQIEISA-N 0 0 225.292 1.063 10 30 BDEERN CCC[C@@H](C(=O)N1CCCC1(C)C)/C(N)=N/O ZINC000063074621 169344516 /nfs/dbraw/zinc/34/45/16/169344516.db2.gz ZUSALWKBROYUAM-SECBINFHSA-N 0 0 241.335 1.550 10 30 BDEERN CCC[C@@H](C)C(=O)N(CC)C[C@H](C)/C(N)=N/O ZINC000042445784 169348300 /nfs/dbraw/zinc/34/83/00/169348300.db2.gz AYUQXNBXZLLJMI-ZJUUUORDSA-N 0 0 243.351 1.654 10 30 BDEERN C#CCCCC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000192056452 533007036 /nfs/dbraw/zinc/00/70/36/533007036.db2.gz GVNDOFUBDMSPSI-ZDUSSCGKSA-N 0 0 245.326 1.887 10 30 BDEERN C[C@H]1CC(CNc2ccncc2C#N)C[C@H](C)O1 ZINC000557670563 383984178 /nfs/dbraw/zinc/98/41/78/383984178.db2.gz DIJDDVKFYFWBKL-QWRGUYRKSA-N 0 0 245.326 1.991 10 30 BDEERN N#CCCN(N)c1ncc(-c2ccccc2)cn1 ZINC000029464624 383967807 /nfs/dbraw/zinc/96/78/07/383967807.db2.gz RELOQVGOVGCYRS-UHFFFAOYSA-N 0 0 239.282 1.737 10 30 BDEERN N#CCc1cc([N+](=O)[O-])c(C#N)cc1F ZINC000575649984 384010045 /nfs/dbraw/zinc/01/00/45/384010045.db2.gz XZUIPSPDMHLBIH-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN N#CCN1CCC(Cn2cccn2)CC1 ZINC000090473561 384053847 /nfs/dbraw/zinc/05/38/47/384053847.db2.gz HESNXEMJADKBDC-UHFFFAOYSA-N 0 0 204.277 1.119 10 30 BDEERN C#C[C@@H](NC)c1ccncc1Br ZINC000307598836 384056624 /nfs/dbraw/zinc/05/66/24/384056624.db2.gz PKLDCNCLQDANOS-SECBINFHSA-N 0 0 225.089 1.738 10 30 BDEERN N#Cc1cccc(NCCC(=O)N2CCCC2)n1 ZINC000227648320 384078474 /nfs/dbraw/zinc/07/84/74/384078474.db2.gz JLAIMYFJGGWGEL-UHFFFAOYSA-N 0 0 244.298 1.378 10 30 BDEERN N#Cc1nccc(N2CCC[C@H]2CCCO)n1 ZINC000310202623 384100352 /nfs/dbraw/zinc/10/03/52/384100352.db2.gz CDSWKFDOFLTZJE-JTQLQIEISA-N 0 0 232.287 1.090 10 30 BDEERN COC(=O)[C@]1(C)O[C@]1(C)c1ccccc1 ZINC000039274969 384111409 /nfs/dbraw/zinc/11/14/09/384111409.db2.gz PVJSAAXPHUIGEY-NEPJUHHUSA-N 0 0 206.241 1.864 10 30 BDEERN COc1ccc([C@@H](C)NCC#N)cc1OC ZINC000040491164 384154360 /nfs/dbraw/zinc/15/43/60/384154360.db2.gz PNHDWDYCBWNOBG-SECBINFHSA-N 0 0 220.272 1.878 10 30 BDEERN CNC(=NN)c1cc(Cl)sc1Cl ZINC000234514290 384196505 /nfs/dbraw/zinc/19/65/05/384196505.db2.gz CEKZEFYGQZGBQI-UHFFFAOYSA-N 0 0 224.116 1.895 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(c2ccc(F)cc2C#N)C1 ZINC000335240199 384261196 /nfs/dbraw/zinc/26/11/96/384261196.db2.gz WAXCWCSJLVTIGD-BXKDBHETSA-N 0 0 234.274 1.904 10 30 BDEERN C[C@H]1C[C@@H](O)CN(Cc2cc(F)ccc2C#N)C1 ZINC000335586961 384312272 /nfs/dbraw/zinc/31/22/72/384312272.db2.gz XQTOYOCHKDKCOL-IINYFYTJSA-N 0 0 248.301 1.900 10 30 BDEERN Cn1cc(Cl)c(CN[C@@H]2CCC[C@@H]2C#N)n1 ZINC000335443743 384285034 /nfs/dbraw/zinc/28/50/34/384285034.db2.gz LDLFUHQAXSSHIZ-PSASIEDQSA-N 0 0 238.722 1.855 10 30 BDEERN CC[C@](C)(CCO)Nc1cnc(C#N)cn1 ZINC000127249446 384410254 /nfs/dbraw/zinc/41/02/54/384410254.db2.gz NVERGCLVSUVWJN-LLVKDONJSA-N 0 0 220.276 1.311 10 30 BDEERN C[C@](O)(C=O)c1cccc(Br)c1 ZINC000258318885 384562251 /nfs/dbraw/zinc/56/22/51/384562251.db2.gz SYNIPOWKDWUUDP-VIFPVBQESA-N 0 0 229.073 1.856 10 30 BDEERN CCOc1cc(/C=N/O)ccc1OCC#N ZINC000100225549 384624236 /nfs/dbraw/zinc/62/42/36/384624236.db2.gz HTCXHEGUUZQKRX-MDWZMJQESA-N 0 0 220.228 1.796 10 30 BDEERN CC=C1C(=O)C(N2CC2)=C(CC)C(=O)C1N1CC1 ZINC000100823167 384655845 /nfs/dbraw/zinc/65/58/45/384655845.db2.gz PZWOCKMFPXHVSS-UHFFFAOYSA-N 0 0 246.310 1.098 10 30 BDEERN COC1(CC(=O)N[C@H]2CCC[C@H]2C#N)CCC1 ZINC000234616164 384690636 /nfs/dbraw/zinc/69/06/36/384690636.db2.gz RQCUCCVWPFWGMD-QWRGUYRKSA-N 0 0 236.315 1.754 10 30 BDEERN Cn1c(C=O)ccc1-c1cncc(C#N)c1 ZINC000098180755 384721921 /nfs/dbraw/zinc/72/19/21/384721921.db2.gz HDRXDIYOVPQUOU-UHFFFAOYSA-N 0 0 211.224 1.771 10 30 BDEERN N#CCCCN1CCOC[C@@H]1[C@H]1CCC[C@@H]1O ZINC000408044318 384747363 /nfs/dbraw/zinc/74/73/63/384747363.db2.gz UJZSOOOXXPZSTF-UPJWGTAASA-N 0 0 238.331 1.152 10 30 BDEERN N#Cc1cccc([C@H]2CNC(=O)C23CCC3)c1 ZINC000536949883 384802408 /nfs/dbraw/zinc/80/24/08/384802408.db2.gz CDSQAISKDTURGZ-GFCCVEGCSA-N 0 0 226.279 1.942 10 30 BDEERN CC[C@@H](CC#N)NS(=O)(=O)NC1CCCC1 ZINC000408204696 384870102 /nfs/dbraw/zinc/87/01/02/384870102.db2.gz HZCODJHBBBPUAY-VIFPVBQESA-N 0 0 245.348 1.045 10 30 BDEERN N#CCc1cc(O)c(N)c(OC(F)F)c1 ZINC000575716289 384874011 /nfs/dbraw/zinc/87/40/11/384874011.db2.gz BVHJMSKYBMAQSL-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN COc1c(CC#N)cc(N)cc1[N+](=O)[O-] ZINC000575716451 384877414 /nfs/dbraw/zinc/87/74/14/384877414.db2.gz GRKGBWYSSMKTEZ-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN N#CCc1cc(N)c(Cl)c([N+](=O)[O-])c1 ZINC000575716676 384878169 /nfs/dbraw/zinc/87/81/69/384878169.db2.gz VAJDLTJGGYHPFD-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1c(O)ccc(OC(F)F)c1N ZINC000575717062 384880837 /nfs/dbraw/zinc/88/08/37/384880837.db2.gz KSUXEALZVBGJDL-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N(C)CCC#N ZINC000408383400 385070817 /nfs/dbraw/zinc/07/08/17/385070817.db2.gz WXLURCLOYKSFLO-MNOVXSKESA-N 0 0 224.304 1.564 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)c1cccc(F)c1C#N ZINC000189100630 385098058 /nfs/dbraw/zinc/09/80/58/385098058.db2.gz UNCIYMRZXCRCDU-CPCISQLKSA-N 0 0 218.231 1.836 10 30 BDEERN [O-]/N=C/c1cccc[n+]1Cc1ccccc1 ZINC000005352805 385198935 /nfs/dbraw/zinc/19/89/35/385198935.db2.gz XUFIVYXNMKNXSC-UHFFFAOYSA-O 0 0 213.260 1.831 10 30 BDEERN C[C@@H](CNc1cccc(C#N)n1)[S@@](C)=O ZINC000135514160 385156382 /nfs/dbraw/zinc/15/63/82/385156382.db2.gz JWKOAAJEMDJTDW-AYVTZFPOSA-N 0 0 223.301 1.132 10 30 BDEERN CCO[C@@H]1C[C@@H](OS(C)(=O)=O)C1(C)C ZINC000306295591 385241553 /nfs/dbraw/zinc/24/15/53/385241553.db2.gz JRIUFCPYBHRCSR-HTQZYQBOSA-N 0 0 222.306 1.166 10 30 BDEERN Cn1ncc2c1ncnc2N[C@@H]1CCC[C@@H]1C#N ZINC000407974626 385269727 /nfs/dbraw/zinc/26/97/27/385269727.db2.gz GDHOYUQSJSFVJH-PSASIEDQSA-N 0 0 242.286 1.467 10 30 BDEERN CNC(Nc1ccc(C(=O)[O-])cc1)=[NH+]C ZINC000034258227 385276780 /nfs/dbraw/zinc/27/67/80/385276780.db2.gz PSVDJHGVJNATDH-UHFFFAOYSA-N 0 0 207.233 1.002 10 30 BDEERN C[C@H](C(=O)N[C@H]1CCC[C@@H]1C#N)C1CC1 ZINC000147637925 385349181 /nfs/dbraw/zinc/34/91/81/385349181.db2.gz LNHQAHUBEUXTSP-GDPRMGEGSA-N 0 0 206.289 1.841 10 30 BDEERN COc1c(CN[C@H]2CCC[C@H]2C#N)c(C)nn1C ZINC000168913880 385391063 /nfs/dbraw/zinc/39/10/63/385391063.db2.gz CIBKKHKMYKFDBB-JQWIXIFHSA-N 0 0 248.330 1.519 10 30 BDEERN C[C@@]1(Nc2ccc(C#N)nn2)CCCOC1 ZINC000309474395 385602257 /nfs/dbraw/zinc/60/22/57/385602257.db2.gz RPONDIKEZTXLCH-LLVKDONJSA-N 0 0 218.260 1.329 10 30 BDEERN C[C@]1(Nc2ccc(C#N)nn2)CCCOC1 ZINC000309474397 385603918 /nfs/dbraw/zinc/60/39/18/385603918.db2.gz RPONDIKEZTXLCH-NSHDSACASA-N 0 0 218.260 1.329 10 30 BDEERN Cc1ncc(C(=O)N[C@@H]2CCC[C@H]2C#N)c(C)n1 ZINC000259875584 385586097 /nfs/dbraw/zinc/58/60/97/385586097.db2.gz NVZFCVHTSTUXNZ-CMPLNLGQSA-N 0 0 244.298 1.516 10 30 BDEERN CC(C)N(C1CC1)S(=O)(=O)CCC#N ZINC000408193364 385679250 /nfs/dbraw/zinc/67/92/50/385679250.db2.gz RLTLPEZHNJBPDH-UHFFFAOYSA-N 0 0 216.306 1.103 10 30 BDEERN C[C@@H]1CCC[C@@H](NS(=O)(=O)CCC#N)[C@@H]1C ZINC000408192212 385667601 /nfs/dbraw/zinc/66/76/01/385667601.db2.gz LVHXSVQZRLGMLH-GMTAPVOTSA-N 0 0 244.360 1.644 10 30 BDEERN CC(C)N(C)C(=O)[C@H](C)N[C@H]1CCC[C@H]1C#N ZINC000408462958 385747980 /nfs/dbraw/zinc/74/79/80/385747980.db2.gz BDHPRGFMPNXFEE-SRVKXCTJSA-N 0 0 237.347 1.524 10 30 BDEERN C=C[C@H](C)NC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000408378405 385762318 /nfs/dbraw/zinc/76/23/18/385762318.db2.gz DVOYXSQJTCSNOO-UKKRHICBSA-N 0 0 224.304 1.428 10 30 BDEERN C=C[C@H](C)NC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000408378406 385762943 /nfs/dbraw/zinc/76/29/43/385762943.db2.gz DVOYXSQJTCSNOO-ZDCRXTMVSA-N 0 0 224.304 1.428 10 30 BDEERN N#Cc1ccc(CO)c(OC2CCC2)c1 ZINC000584647910 385724700 /nfs/dbraw/zinc/72/47/00/385724700.db2.gz QJWRSMJPJLSKBB-UHFFFAOYSA-N 0 0 203.241 1.982 10 30 BDEERN N#Cc1ccnc(N2CCO[C@@H]3CCCC[C@@H]32)n1 ZINC000231899640 385854258 /nfs/dbraw/zinc/85/42/58/385854258.db2.gz OTVGCNSRJQMYBF-NWDGAFQWSA-N 0 0 244.298 1.496 10 30 BDEERN CC[C@@H]1OCCC[C@@H]1C(=O)N(C)C[C@@H](C)C#N ZINC000408382413 385795999 /nfs/dbraw/zinc/79/59/99/385795999.db2.gz QYMAYKIAYOFTSK-SRVKXCTJSA-N 0 0 238.331 1.810 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)N(C)CCC#N ZINC000408391039 385891594 /nfs/dbraw/zinc/89/15/94/385891594.db2.gz ANSXNIUGADXQET-QWRGUYRKSA-N 0 0 224.304 1.420 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1C(=O)N(C)C[C@H](C)C#N ZINC000408393022 385906714 /nfs/dbraw/zinc/90/67/14/385906714.db2.gz DRGRSNYNTRXYIQ-GRYCIOLGSA-N 0 0 238.331 1.666 10 30 BDEERN Cc1cnc([C@H](C)Nc2cnc(C#N)cn2)o1 ZINC000228861377 385869630 /nfs/dbraw/zinc/86/96/30/385869630.db2.gz MQVYBLKXHOQKOQ-QMMMGPOBSA-N 0 0 229.243 1.818 10 30 BDEERN Cc1cc(C#N)nc(N2CCS[C@@H](C)C2)n1 ZINC000231906025 385875877 /nfs/dbraw/zinc/87/58/77/385875877.db2.gz RZLXECIIGRIEJP-VIFPVBQESA-N 0 0 234.328 1.598 10 30 BDEERN C[C@@](O)(C=O)c1nc(Br)cs1 ZINC000127789161 385931440 /nfs/dbraw/zinc/93/14/40/385931440.db2.gz CVHOZISXYYSLGG-ZCFIWIBFSA-N 0 0 236.090 1.312 10 30 BDEERN C[C@@H]1C[C@](N)(C#N)CN1Cc1ccccc1 ZINC000260725042 385944587 /nfs/dbraw/zinc/94/45/87/385944587.db2.gz KNRCJCOLBHUZBW-YPMHNXCESA-N 0 0 215.300 1.502 10 30 BDEERN Cc1ccnc(C(=O)N[C@@H]2CCC[C@H]2C#N)n1 ZINC000408286642 385952151 /nfs/dbraw/zinc/95/21/51/385952151.db2.gz MMSOCTBXNGWEFX-VHSXEESVSA-N 0 0 230.271 1.207 10 30 BDEERN CCN(CC)c1oc(C(=O)OC)nc1C#N ZINC000261173662 386011943 /nfs/dbraw/zinc/01/19/43/386011943.db2.gz BCRDLOLMSPICDM-UHFFFAOYSA-N 0 0 223.232 1.179 10 30 BDEERN C#CCN1CCNC(=O)[C@H]1c1ccc(F)cc1C ZINC000184724631 533159097 /nfs/dbraw/zinc/15/90/97/533159097.db2.gz UOZZXSYTOZRDAF-CYBMUJFWSA-N 0 0 246.285 1.240 10 30 BDEERN Cc1cc(N2CC[C@H](CCO)C2)c(C#N)cn1 ZINC000398947380 386207536 /nfs/dbraw/zinc/20/75/36/386207536.db2.gz BSTJUBPOBPXDQQ-LLVKDONJSA-N 0 0 231.299 1.470 10 30 BDEERN CC(C)[C@H]1OCC[C@@H]1C(=O)NCCC#N ZINC000408370313 386445952 /nfs/dbraw/zinc/44/59/52/386445952.db2.gz JHVCCMGGUWTNKI-VHSXEESVSA-N 0 0 210.277 1.077 10 30 BDEERN C[C@H]1CC[C@@H](O)CN1C(=O)c1ccc(C#N)cc1 ZINC000399201593 386448835 /nfs/dbraw/zinc/44/88/35/386448835.db2.gz CJJJCRIEYNFULE-GXFFZTMASA-N 0 0 244.294 1.544 10 30 BDEERN Cc1cc(NC[C@H](O)C(C)(C)C)c(C#N)cn1 ZINC000399001569 386504828 /nfs/dbraw/zinc/50/48/28/386504828.db2.gz SQFWYDDWCUBEAH-LBPRGKRZSA-N 0 0 233.315 1.503 10 30 BDEERN NC(=NO)c1nccc2c(F)cccc21 ZINC000521401372 386458455 /nfs/dbraw/zinc/45/84/55/386458455.db2.gz OWCZKDORABCEDP-UHFFFAOYSA-N 0 0 205.192 1.468 10 30 BDEERN N#CCc1cc(C#N)c(O)cc1OC(F)F ZINC000575641051 386573574 /nfs/dbraw/zinc/57/35/74/386573574.db2.gz SWCHSZUCCMKQEA-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN C#CCOC[C@H]1CO[C@H](c2ccccc2)O1 ZINC000002144176 386662483 /nfs/dbraw/zinc/66/24/83/386662483.db2.gz YHOZGENVBRZLQX-STQMWFEESA-N 0 0 218.252 1.750 10 30 BDEERN CCN(C)C(=O)CNc1cc(C)nc(C)c1C#N ZINC000229573971 386662468 /nfs/dbraw/zinc/66/24/68/386662468.db2.gz KYIZWFDVQDELJF-UHFFFAOYSA-N 0 0 246.314 1.460 10 30 BDEERN C=CCNc1ncnc2n[nH]c(SC)c21 ZINC000041528550 386674135 /nfs/dbraw/zinc/67/41/35/386674135.db2.gz LRJOWGVJAWRISM-UHFFFAOYSA-N 0 0 221.289 1.673 10 30 BDEERN COC(=O)Cc1cc(F)cc([N+](=O)[O-])c1C#N ZINC000575344681 386709546 /nfs/dbraw/zinc/70/95/46/386709546.db2.gz IOGBMOQOPOKMLN-UHFFFAOYSA-N 0 0 238.174 1.321 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(F)c1[N+](=O)[O-] ZINC000575344701 386708858 /nfs/dbraw/zinc/70/88/58/386708858.db2.gz PITMFHMNCXAHRI-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN C=C(C(=O)OC)[C@H](O)c1ccc(C)cc1 ZINC000019836272 386784383 /nfs/dbraw/zinc/78/43/83/386784383.db2.gz HCEAAUGYFOIOEH-NSHDSACASA-N 0 0 206.241 1.758 10 30 BDEERN COC(=O)c1nc(C#N)ccc1OC(F)(F)F ZINC000575374249 386787400 /nfs/dbraw/zinc/78/74/00/386787400.db2.gz DRKCDPBKJWIJII-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN CCc1c(C#N)ccc(CC(=O)OC)c1CO ZINC000575386272 386947067 /nfs/dbraw/zinc/94/70/67/386947067.db2.gz LKPYIGSYBGNHMZ-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCOC(=O)Cc1cc(CC)c(C#N)cc1CO ZINC000575386242 386947255 /nfs/dbraw/zinc/94/72/55/386947255.db2.gz HCZHVVHEKHMZKG-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(CO)c1CC ZINC000575386244 386947260 /nfs/dbraw/zinc/94/72/60/386947260.db2.gz HKVJYWNRRRAGJI-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1cc(OC)c(C#N)c(OC)c1 ZINC000575387834 386927430 /nfs/dbraw/zinc/92/74/30/386927430.db2.gz XATPBGBRLXDXRX-UHFFFAOYSA-N 0 0 235.239 1.752 10 30 BDEERN COC(=O)Cc1c(C#N)c(OC)ccc1OC ZINC000575387592 386947913 /nfs/dbraw/zinc/94/79/13/386947913.db2.gz JXTHIPXVJBONBZ-UHFFFAOYSA-N 0 0 235.239 1.291 10 30 BDEERN CCc1c(C#N)c(C(=O)OC)ccc1[N+](=O)[O-] ZINC000575389018 386952603 /nfs/dbraw/zinc/95/26/03/386952603.db2.gz QULXTBPIUBPPEP-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCc1cc(CC(=O)OC)cc(C#N)c1[N+](=O)[O-] ZINC000575388986 386952820 /nfs/dbraw/zinc/95/28/20/386952820.db2.gz OWCNEBXRQPAIBM-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1cc([N+](=O)[O-])c(CC(=O)OC)cc1C#N ZINC000575389020 386953418 /nfs/dbraw/zinc/95/34/18/386953418.db2.gz QXMRCSIDPPBIAX-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(F)c1C=O ZINC000575390034 386954869 /nfs/dbraw/zinc/95/48/69/386954869.db2.gz IEMMEOADAWXBIU-UHFFFAOYSA-N 0 0 235.214 1.615 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(CO)c1F ZINC000575390077 386955209 /nfs/dbraw/zinc/95/52/09/386955209.db2.gz YJYKLELIDDPAGA-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCc1c(C=O)ccc(C#N)c1CC(=O)OC ZINC000575387893 386955937 /nfs/dbraw/zinc/95/59/37/386955937.db2.gz ZYDHJHSGFZASEJ-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1cc(OC)cc(CC(=O)OC)c1C#N ZINC000575388037 386958690 /nfs/dbraw/zinc/95/86/90/386958690.db2.gz ONTBCBJBARQMOS-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1ccc(C=O)c([N+](=O)[O-])c1C#N ZINC000575390799 386959868 /nfs/dbraw/zinc/95/98/68/386959868.db2.gz BBGFDIDFTPZWGQ-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1ccc(C#N)c(CO)c1C ZINC000575391445 386960039 /nfs/dbraw/zinc/96/00/39/386960039.db2.gz XHDBOXKQSOQRNO-UHFFFAOYSA-N 0 0 233.267 1.465 10 30 BDEERN COC(=O)c1c(C#N)c(C=O)ccc1[N+](=O)[O-] ZINC000575390988 386960668 /nfs/dbraw/zinc/96/06/68/386960668.db2.gz NALRFQDDEBABBA-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN C#C[C@H](C)Nc1cc(Br)nc(N)n1 ZINC000307634082 386961676 /nfs/dbraw/zinc/96/16/76/386961676.db2.gz OYQPTMXLDVTRGT-YFKPBYRVSA-N 0 0 241.092 1.255 10 30 BDEERN CCOC(=O)Cc1c(C)cc(C=O)cc1C#N ZINC000575392566 386962736 /nfs/dbraw/zinc/96/27/36/386962736.db2.gz OXDGZMPHSOJUQF-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)c1cc(OC)cc(C=O)c1C#N ZINC000575392431 386965664 /nfs/dbraw/zinc/96/56/64/386965664.db2.gz APCFKQPLTFVBGY-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1ccc(C=O)c(C#N)c1OC ZINC000575392442 386966489 /nfs/dbraw/zinc/96/64/89/386966489.db2.gz BYQBFRPXCPGGQY-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)Cc1cc(C)c(C#N)c([N+](=O)[O-])c1 ZINC000575394087 386992126 /nfs/dbraw/zinc/99/21/26/386992126.db2.gz AEVRIJGASDCEHQ-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1ccc(C)c([N+](=O)[O-])c1C#N ZINC000575394122 386992822 /nfs/dbraw/zinc/99/28/22/386992822.db2.gz DGRDKDCKEZQOLG-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN COC(=O)c1ccc([N+](=O)[O-])c(OC)c1C#N ZINC000575393716 386992838 /nfs/dbraw/zinc/99/28/38/386992838.db2.gz RBBAFEXFJYUJAF-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCc1c(C#N)cc(CO)cc1CC(=O)OC ZINC000575386434 386948913 /nfs/dbraw/zinc/94/89/13/386948913.db2.gz WKLOGBATLNPDSM-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1cc(C#N)c(CO)c(CC(=O)OC)c1 ZINC000575386451 386949036 /nfs/dbraw/zinc/94/90/36/386949036.db2.gz ZPYOEUQNSLWEIS-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1cc(CC(=O)OC)c(C=O)cc1C#N ZINC000575387579 386949064 /nfs/dbraw/zinc/94/90/64/386949064.db2.gz IYKFGHDDVUJTIR-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCOC(=O)Cc1c(CO)ccc(C#N)c1CC ZINC000575386444 386949339 /nfs/dbraw/zinc/94/93/39/386949339.db2.gz YWNNPYVVDCFPGT-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(CC)c1CO ZINC000575386448 386949902 /nfs/dbraw/zinc/94/99/02/386949902.db2.gz ZCVQJNDFHOPINB-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN N#CCc1cc(OC(F)F)c(C=O)cc1CO ZINC000575660874 387052124 /nfs/dbraw/zinc/05/21/24/387052124.db2.gz BDUMIYZLABBYDA-UHFFFAOYSA-N 0 0 241.193 1.659 10 30 BDEERN C=CCOC(=O)c1cccc2[nH][nH]c(=O)c21 ZINC000089195851 387150396 /nfs/dbraw/zinc/15/03/96/387150396.db2.gz GTHWRHCCVQGQSX-UHFFFAOYSA-N 0 0 218.212 1.611 10 30 BDEERN O=C(C#CBr)NC[C@]12C[C@H]1CCC2 ZINC000575478594 387163420 /nfs/dbraw/zinc/16/34/20/387163420.db2.gz BUIOCIRHYCRCRT-SCZZXKLOSA-N 0 0 242.116 1.649 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1c(O)cccc1F ZINC000228999335 387137143 /nfs/dbraw/zinc/13/71/43/387137143.db2.gz IDSCBMFWHOVYDV-WCBMZHEXSA-N 0 0 248.257 1.953 10 30 BDEERN CC=C=CC(=O)c1nn(C)cc1Br ZINC000575484054 387195936 /nfs/dbraw/zinc/19/59/36/387195936.db2.gz SFLJAHMLKLISLL-UHFFFAOYSA-N 0 0 241.088 1.779 10 30 BDEERN C[C@@H]1CC[C@@](C#N)(NC(=O)OC(C)(C)C)CN1 ZINC000575495882 387313614 /nfs/dbraw/zinc/31/36/14/387313614.db2.gz ASNNDBSZOAZLPY-SKDRFNHKSA-N 0 0 239.319 1.545 10 30 BDEERN C=C(Cl)CNc1cc(F)nc(F)n1 ZINC000575489825 387262285 /nfs/dbraw/zinc/26/22/85/387262285.db2.gz NQBSMUMHAUBGJB-UHFFFAOYSA-N 0 0 205.595 1.341 10 30 BDEERN N#CCc1c(O)ccc(Br)c1O ZINC000575684323 387362516 /nfs/dbraw/zinc/36/25/16/387362516.db2.gz AOXXOCKSCRBICE-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN COC(=O)c1nc2ccc(OCC#N)cc2s1 ZINC000575601986 387369003 /nfs/dbraw/zinc/36/90/03/387369003.db2.gz CGMKCHROXODZLC-UHFFFAOYSA-N 0 0 248.263 1.985 10 30 BDEERN CN(C)C(=O)C(=O)/C=C/C#Cc1cccc(F)c1 ZINC000575601981 387369169 /nfs/dbraw/zinc/36/91/69/387369169.db2.gz JOXLBYZSBBWKHX-RUDMXATFSA-N 0 0 245.253 1.391 10 30 BDEERN CCc1cc(CC#N)c(N)cc1[N+](=O)[O-] ZINC000575718274 387425304 /nfs/dbraw/zinc/42/53/04/387425304.db2.gz HSXJNBWZNYRQIR-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN N#CCc1cc(O)c(N)cc1Br ZINC000575714823 387428319 /nfs/dbraw/zinc/42/83/19/387428319.db2.gz SMJDRSOWMQVVMJ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(N)ccc(O)c1Br ZINC000575715018 387428881 /nfs/dbraw/zinc/42/88/81/387428881.db2.gz XKIWEWJZWHYOSA-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(O)cc(N)cc1Br ZINC000575714845 387429035 /nfs/dbraw/zinc/42/90/35/387429035.db2.gz UGCCDBNVTJCQOZ-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN N#CCc1c(OC(F)F)ccc(N)c1[N+](=O)[O-] ZINC000575716919 387433355 /nfs/dbraw/zinc/43/33/55/387433355.db2.gz IRTBWZYXCDFCJS-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN COc1c(N)ccc(CC#N)c1[N+](=O)[O-] ZINC000575717149 387435351 /nfs/dbraw/zinc/43/53/51/387435351.db2.gz RTDYIFUCXKUDHI-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCOc1cc(OC)cc(N)c1CC#N ZINC000575717561 387436017 /nfs/dbraw/zinc/43/60/17/387436017.db2.gz INUDRLLBNZIBMD-UHFFFAOYSA-N 0 0 206.245 1.742 10 30 BDEERN C[C@@H]1CCN(c2cc(C#N)ccn2)C[C@@H]1O ZINC000230248541 387455445 /nfs/dbraw/zinc/45/54/45/387455445.db2.gz KXKGWAWPILNXFC-KOLCDFICSA-N 0 0 217.272 1.160 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000103356897 387398490 /nfs/dbraw/zinc/39/84/90/387398490.db2.gz DQCKZUOTTVACGV-VIFPVBQESA-N 0 0 218.256 1.779 10 30 BDEERN COC[C@H](C)C(=O)Oc1ccc(C#N)cc1OC ZINC000103359446 387398728 /nfs/dbraw/zinc/39/87/28/387398728.db2.gz COSSLCCNMHQGON-VIFPVBQESA-N 0 0 249.266 1.755 10 30 BDEERN COc1cc(F)c([N+](=O)[O-])c(CC#N)c1 ZINC000575709673 387413481 /nfs/dbraw/zinc/41/34/81/387413481.db2.gz ZTRWGSUIQILCBS-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN N#CCc1c(O)ccc(N)c1Br ZINC000575713780 387418268 /nfs/dbraw/zinc/41/82/68/387418268.db2.gz BYOKTBLBWYFEIO-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN CC(F)(F)CNC(=O)C#CBr ZINC000575542701 387592387 /nfs/dbraw/zinc/59/23/87/387592387.db2.gz YVDIWZFNDGBVNE-UHFFFAOYSA-N 0 0 226.020 1.114 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CC[C@@H](C)SC1 ZINC000575534063 387555818 /nfs/dbraw/zinc/55/58/18/387555818.db2.gz GUXOCFODNXTXHJ-CSMHCCOUSA-N 0 0 219.375 1.705 10 30 BDEERN Cc1cccnc1C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061888423 387848155 /nfs/dbraw/zinc/84/81/55/387848155.db2.gz WRCJNFUHRASIRE-GHMZBOCLSA-N 0 0 229.283 1.812 10 30 BDEERN COc1cc(CC#N)c(C#N)cc1[N+](=O)[O-] ZINC000575644738 387876873 /nfs/dbraw/zinc/87/68/73/387876873.db2.gz APFWYPCMPHZPPA-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000250684523 388178437 /nfs/dbraw/zinc/17/84/37/388178437.db2.gz ZZDQQKRPGUAHTA-HHHUOAJASA-N 0 0 218.300 1.841 10 30 BDEERN CCOC(=O)CN1C[C@@H](C)C(=NO)C[C@H]1C ZINC000254849677 388378272 /nfs/dbraw/zinc/37/82/72/388378272.db2.gz RBDFMWNZVNGHMH-RKDXNWHRSA-N 0 0 228.292 1.110 10 30 BDEERN CCOC(=O)CN1C[C@H](C)C(=NO)C[C@H]1C ZINC000254849672 388378856 /nfs/dbraw/zinc/37/88/56/388378856.db2.gz RBDFMWNZVNGHMH-DTWKUNHWSA-N 0 0 228.292 1.110 10 30 BDEERN C=CCNc1cc(Br)nc(N)n1 ZINC000307302960 388389951 /nfs/dbraw/zinc/38/99/51/388389951.db2.gz ZSODBCYCQHCHSZ-UHFFFAOYSA-N 0 0 229.081 1.419 10 30 BDEERN CCc1cc(C=O)c(C#N)c(CC(=O)OC)c1 ZINC000575387485 388463178 /nfs/dbraw/zinc/46/31/78/388463178.db2.gz AMAOINPJYOVNLG-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CC(C)n1nnnc1COc1ccc(C#N)cc1 ZINC000195516683 388476420 /nfs/dbraw/zinc/47/64/20/388476420.db2.gz QGCIMJDGIDVUTB-UHFFFAOYSA-N 0 0 243.270 1.705 10 30 BDEERN Cc1cnn(CCNc2cccc(C#N)n2)c1 ZINC000122885205 388531147 /nfs/dbraw/zinc/53/11/47/388531147.db2.gz NTBFWDKECXHWJX-UHFFFAOYSA-N 0 0 227.271 1.570 10 30 BDEERN CO[C@H]1CCC[C@@H](Nc2ccc(C#N)nn2)C1 ZINC000301975119 388616947 /nfs/dbraw/zinc/61/69/47/388616947.db2.gz VRXAJLUWJZYWHF-KOLCDFICSA-N 0 0 232.287 1.718 10 30 BDEERN COC(=O)CCCNc1nc(C)cc(C#N)n1 ZINC000296189001 388601126 /nfs/dbraw/zinc/60/11/26/388601126.db2.gz BIUNEYVIRVXLDO-UHFFFAOYSA-N 0 0 234.259 1.022 10 30 BDEERN CCOC(=O)Cc1cc(C=O)cc(OC)c1C#N ZINC000575392763 388605759 /nfs/dbraw/zinc/60/57/59/388605759.db2.gz YILDGQLVUFJAAI-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN N#Cc1cccc(NCC2(O)CCSCC2)n1 ZINC000301545554 388613545 /nfs/dbraw/zinc/61/35/45/388613545.db2.gz OXGHQUVVZAWUQY-UHFFFAOYSA-N 0 0 249.339 1.623 10 30 BDEERN O=CC#Cc1ccccc1Br ZINC000075420868 388575140 /nfs/dbraw/zinc/57/51/40/388575140.db2.gz XZXIKMUPYCUVQU-UHFFFAOYSA-N 0 0 209.042 2.000 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(O)cc1C=O ZINC000575390635 388575399 /nfs/dbraw/zinc/57/53/99/388575399.db2.gz ISJOBMMESUEGGD-UHFFFAOYSA-N 0 0 233.223 1.182 10 30 BDEERN N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H]32)nc1 ZINC000523402070 388677357 /nfs/dbraw/zinc/67/73/57/388677357.db2.gz DFCUFNOUKNNRBW-PWSUYJOCSA-N 0 0 227.267 1.578 10 30 BDEERN C[C@H]1CCN(c2cnccc2C#N)C[C@@H]1O ZINC000092977624 388738282 /nfs/dbraw/zinc/73/82/82/388738282.db2.gz UQQYMPMDVJLFOH-CABZTGNLSA-N 0 0 217.272 1.160 10 30 BDEERN CO[C@@]1(C(=O)Nc2ccc(C#N)cc2)CCOC1 ZINC000276455989 388740062 /nfs/dbraw/zinc/74/00/62/388740062.db2.gz KOENHOSDYGVPLI-ZDUSSCGKSA-N 0 0 246.266 1.302 10 30 BDEERN N#Cc1cc(F)ccc1N1C[C@@H]2COC[C@@H]2C1 ZINC000377390088 388723816 /nfs/dbraw/zinc/72/38/16/388723816.db2.gz GKLBAKJMXNHAQT-PHIMTYICSA-N 0 0 232.258 1.780 10 30 BDEERN C[C@@H]1NC(=O)CC[C@@H]1Nc1ccc(F)cc1C#N ZINC000281761533 388807194 /nfs/dbraw/zinc/80/71/94/388807194.db2.gz YUEAUCHYGPWKQN-KWQFWETISA-N 0 0 247.273 1.776 10 30 BDEERN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](C#N)C1 ZINC000096102540 388808218 /nfs/dbraw/zinc/80/82/18/388808218.db2.gz PYXOJLZQAZSKFM-IUCAKERBSA-N 0 0 225.292 1.155 10 30 BDEERN N#Cc1nc(F)ccc1Br ZINC000156747748 388820006 /nfs/dbraw/zinc/82/00/06/388820006.db2.gz CDOGLNDZTGQNPR-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN CC[C@@H](C#N)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000156892305 388824303 /nfs/dbraw/zinc/82/43/03/388824303.db2.gz QEZVFENMFWYXPT-UWVGGRQHSA-N 0 0 238.287 1.090 10 30 BDEERN CCc1nnc(COc2cccc(C#N)c2)n1C ZINC000194647964 388858354 /nfs/dbraw/zinc/85/83/54/388858354.db2.gz QAXDDUJKZPZWFZ-UHFFFAOYSA-N 0 0 242.282 1.828 10 30 BDEERN O=C(C#CBr)NC1CC(F)(F)C1 ZINC000575484734 388868275 /nfs/dbraw/zinc/86/82/75/388868275.db2.gz WMRXBQWQTIIPRL-UHFFFAOYSA-N 0 0 238.031 1.256 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cc([N+](=O)[O-])n1 ZINC000575375654 388884624 /nfs/dbraw/zinc/88/46/24/388884624.db2.gz HHPHNETVUVKVSI-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN C[C@H]1CNC[C@](C#N)(NC(=O)OC(C)(C)C)C1 ZINC000575496658 388972261 /nfs/dbraw/zinc/97/22/61/388972261.db2.gz NNDNMTPDJNBVAA-SKDRFNHKSA-N 0 0 239.319 1.403 10 30 BDEERN C[C@H]1NCCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496445 388974304 /nfs/dbraw/zinc/97/43/04/388974304.db2.gz KVNZPUQVKITFEM-BXKDBHETSA-N 0 0 239.319 1.545 10 30 BDEERN C#C[C@H](N)c1occc1Br ZINC000575506781 388991871 /nfs/dbraw/zinc/99/18/71/388991871.db2.gz ITELTIVJRGHJFC-LURJTMIESA-N 0 0 200.035 1.675 10 30 BDEERN C[C@H](C=O)n1cc(Br)cn1 ZINC000575510348 389007665 /nfs/dbraw/zinc/00/76/65/389007665.db2.gz ARZQJJUEWXJWBD-RXMQYKEDSA-N 0 0 203.039 1.406 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000180464133 533491985 /nfs/dbraw/zinc/49/19/85/533491985.db2.gz OWGKEYSYWNLBIW-WDEREUQCSA-N 0 0 226.320 1.771 10 30 BDEERN N#Cc1ccc(NCC2CC(O)C2)c(F)c1 ZINC000084448894 322835759 /nfs/dbraw/zinc/83/57/59/322835759.db2.gz JQZWIMLHXVNZQP-UHFFFAOYSA-N 0 0 220.247 1.880 10 30 BDEERN N#Cc1ccnc(N2CCC=C(F)C2)n1 ZINC000295088684 132308076 /nfs/dbraw/zinc/30/80/76/132308076.db2.gz RYMCLYLBPOPYAA-UHFFFAOYSA-N 0 0 204.208 1.412 10 30 BDEERN C[C@@H]1CN(c2ccccc2C#N)CCO1 ZINC000020076139 132329667 /nfs/dbraw/zinc/32/96/67/132329667.db2.gz QBBFUFIFCWSBSK-SNVBAGLBSA-N 0 0 202.257 1.783 10 30 BDEERN C[C@H]1CC(=O)N(c2ccc(C#N)cc2)C(=O)N1 ZINC000036756478 132342527 /nfs/dbraw/zinc/34/25/27/132342527.db2.gz WJVALABMJFFFMN-QMMMGPOBSA-N 0 0 229.239 1.393 10 30 BDEERN Fc1ccccc1N1CCN(C[C@H]2CO2)CC1 ZINC000037746589 132345253 /nfs/dbraw/zinc/34/52/53/132345253.db2.gz NXZJJBZJBNPHMU-NSHDSACASA-N 0 0 236.290 1.347 10 30 BDEERN C[C@@H]1CCc2ccccc2N1C[C@H](N)C#N ZINC000045282945 132354684 /nfs/dbraw/zinc/35/46/84/132354684.db2.gz OLOYQRWTRWXYCI-ZYHUDNBSSA-N 0 0 215.300 1.679 10 30 BDEERN C[C@H](C#N)N1CCN(c2ccccc2F)CC1 ZINC000047864560 132355306 /nfs/dbraw/zinc/35/53/06/132355306.db2.gz LYOAOXYEJIWSDJ-LLVKDONJSA-N 0 0 233.290 1.860 10 30 BDEERN Cc1cc([N+](=O)[O-])cnc1N1CCCC[C@@H]1C=O ZINC000054268119 132363766 /nfs/dbraw/zinc/36/37/66/132363766.db2.gz MBQWSMKEORXROL-SNVBAGLBSA-N 0 0 249.270 1.856 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)NCC1CC1 ZINC000336030346 134058495 /nfs/dbraw/zinc/05/84/95/134058495.db2.gz LHJSBXHMFJIQBE-ZJUUUORDSA-N 0 0 207.277 1.388 10 30 BDEERN N#CCCS(=O)(=O)N1CCC[C@H]2CCC[C@@H]21 ZINC000336261723 134141602 /nfs/dbraw/zinc/14/16/02/134141602.db2.gz LSAPFDBXZBTAOE-MNOVXSKESA-N 0 0 242.344 1.494 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CC=CC1 ZINC000336411632 134146540 /nfs/dbraw/zinc/14/65/40/134146540.db2.gz IHBNKHPQFJLVOB-QWRGUYRKSA-N 0 0 204.273 1.761 10 30 BDEERN C#CCNC(=O)CNc1cccc(C)c1[N+](=O)[O-] ZINC000302760688 134158107 /nfs/dbraw/zinc/15/81/07/134158107.db2.gz XBELGDAUSYBGMH-UHFFFAOYSA-N 0 0 247.254 1.065 10 30 BDEERN C=C(C)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225609164 134354491 /nfs/dbraw/zinc/35/44/91/134354491.db2.gz JIUFRENBQUWQFZ-UHFFFAOYSA-N 0 0 230.267 1.487 10 30 BDEERN N#CC1(CN2CCC[C@@H](n3cncn3)C2)CC1 ZINC000408108879 134394089 /nfs/dbraw/zinc/39/40/89/134394089.db2.gz CNOUTEFFVJXIRE-LLVKDONJSA-N 0 0 231.303 1.219 10 30 BDEERN CCC(=O)N[C@@H]1CCCN(CC2(C#N)CC2)C1 ZINC000408111012 134395248 /nfs/dbraw/zinc/39/52/48/134395248.db2.gz XYKSXSBVNZASRV-LLVKDONJSA-N 0 0 235.331 1.281 10 30 BDEERN N#CCC(=O)N[C@@H]1CCN(c2ccccc2)C1 ZINC000082254932 134416551 /nfs/dbraw/zinc/41/65/51/134416551.db2.gz POXVHLMHZZUYGE-LLVKDONJSA-N 0 0 229.283 1.295 10 30 BDEERN C=CCN(CCOC)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000191975694 134581195 /nfs/dbraw/zinc/58/11/95/134581195.db2.gz QWAPSNZOPUDZOJ-MNOVXSKESA-N 0 0 227.304 1.215 10 30 BDEERN CCN(CC#N)C(=O)[C@@H]1CCO[C@H]1C(C)C ZINC000408270824 134657747 /nfs/dbraw/zinc/65/77/47/134657747.db2.gz SRAPCKZQINNYGH-MNOVXSKESA-N 0 0 224.304 1.420 10 30 BDEERN C[C@@H](C#N)NC(=O)[C@@H]1CCCc2cccnc21 ZINC000194774389 134829668 /nfs/dbraw/zinc/82/96/68/134829668.db2.gz FOEVAAIWRKIYPE-GXSJLCMTSA-N 0 0 229.283 1.530 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CC(F)(F)C1 ZINC000336168750 134856012 /nfs/dbraw/zinc/85/60/12/134856012.db2.gz LLTVLFSMJOXIMD-VXNVDRBHSA-N 0 0 228.242 1.840 10 30 BDEERN N/C(=N\O)[C@H]1CCCCN1CC(F)(F)F ZINC000070662766 135006891 /nfs/dbraw/zinc/00/68/91/135006891.db2.gz BPYGVXPEDNRXQI-ZCFIWIBFSA-N 0 0 225.214 1.150 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H](c2nncn2C2CC2)C1 ZINC000248477728 135013239 /nfs/dbraw/zinc/01/32/39/135013239.db2.gz YYCHDCFXWDBFFG-GHMZBOCLSA-N 0 0 245.330 1.704 10 30 BDEERN C[C@H](C#N)N1CCN(C(=O)C(C)(C)C)CC1 ZINC000070994978 135016556 /nfs/dbraw/zinc/01/65/56/135016556.db2.gz SPGCANKRGZZHRH-SNVBAGLBSA-N 0 0 223.320 1.089 10 30 BDEERN CCCCOC[C@@H](O)CN(CC)C[C@H](C)C#N ZINC000248653796 135018617 /nfs/dbraw/zinc/01/86/17/135018617.db2.gz OTVQQPPUFWUKNT-OLZOCXBDSA-N 0 0 242.363 1.646 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cc[nH]c1 ZINC000259892487 135145307 /nfs/dbraw/zinc/14/53/07/135145307.db2.gz OXBZDBSZLCUERE-WCBMZHEXSA-N 0 0 203.245 1.437 10 30 BDEERN C=CC[C@H](CC)NC(=O)[C@@]1(OC)CCOC1 ZINC000281167692 135370067 /nfs/dbraw/zinc/37/00/67/135370067.db2.gz XJILUFNKXMMMRC-CMPLNLGQSA-N 0 0 227.304 1.263 10 30 BDEERN N#Cc1cccc(N2CCC[C@H]2CCCO)n1 ZINC000081598380 135387989 /nfs/dbraw/zinc/38/79/89/135387989.db2.gz HAZWPJBXJYUKPN-LBPRGKRZSA-N 0 0 231.299 1.695 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000343063877 135446942 /nfs/dbraw/zinc/44/69/42/135446942.db2.gz HJQPVRUEDNQQAO-MWLCHTKSSA-N 0 0 244.298 1.341 10 30 BDEERN CCCS(=O)(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061889493 135563444 /nfs/dbraw/zinc/56/34/44/135563444.db2.gz UOUWAXUDVMKCBN-DTWKUNHWSA-N 0 0 216.306 1.008 10 30 BDEERN C#CCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000231635320 135621120 /nfs/dbraw/zinc/62/11/20/135621120.db2.gz SWDFIEZWWHNOCL-GHMZBOCLSA-N 0 0 217.268 1.351 10 30 BDEERN CC1(S(=O)(=O)N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000335591505 136103498 /nfs/dbraw/zinc/10/34/98/136103498.db2.gz WDWNYDOFFMRIIW-DTWKUNHWSA-N 0 0 228.317 1.151 10 30 BDEERN C#CCCOc1ccc(CO)cc1OC ZINC000020031944 166150063 /nfs/dbraw/zinc/15/00/63/166150063.db2.gz SKRYKRGPHWGMNN-UHFFFAOYSA-N 0 0 206.241 1.590 10 30 BDEERN CC(C)Oc1cccc([C@@H](C#N)NCCO)c1 ZINC000020176759 167309106 /nfs/dbraw/zinc/30/91/06/167309106.db2.gz KDLJUUKELLDYTK-CYBMUJFWSA-N 0 0 234.299 1.620 10 30 BDEERN C#CCCN1C(=O)Cc2ccccc2C1=O ZINC000070073164 166136755 /nfs/dbraw/zinc/13/67/55/166136755.db2.gz LSCVEATXKKQMKE-UHFFFAOYSA-N 0 0 213.236 1.235 10 30 BDEERN CCN(C)c1noc(CSCC#N)n1 ZINC000233993303 409668263 /nfs/dbraw/zinc/66/82/63/409668263.db2.gz XJISXKCBCFXMCZ-UHFFFAOYSA-N 0 0 212.278 1.282 10 30 BDEERN C#CCNC(=O)COc1ccccc1C(=O)CC ZINC000019486283 166174597 /nfs/dbraw/zinc/17/45/97/166174597.db2.gz UZPGHGAEVWVYCV-UHFFFAOYSA-N 0 0 245.278 1.408 10 30 BDEERN C#CCNC(=O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000153280037 166175249 /nfs/dbraw/zinc/17/52/49/166175249.db2.gz MUHOGAXFYBASAR-LLVKDONJSA-N 0 0 232.287 1.280 10 30 BDEERN C#CCNC(=O)[C@@H](C)Sc1ccc(N)cc1 ZINC000037182324 166183191 /nfs/dbraw/zinc/18/31/91/166183191.db2.gz MTKXEDDKYFMWGD-SECBINFHSA-N 0 0 234.324 1.499 10 30 BDEERN C#CCN[C@@H](C#N)c1cc(F)ccc1F ZINC000051963091 166191275 /nfs/dbraw/zinc/19/12/75/166191275.db2.gz IRABCPXXNPELBW-NSHDSACASA-N 0 0 206.195 1.752 10 30 BDEERN C=CCN(C(=O)c1cc(N)c[nH]1)C(C)C ZINC000040329018 166312246 /nfs/dbraw/zinc/31/22/46/166312246.db2.gz VFTIFUOMNCKQIH-UHFFFAOYSA-N 0 0 207.277 1.634 10 30 BDEERN C=CCN1c2ccc([N+](=O)[O-])cc2[C@H](N)C1=O ZINC000100236510 166350874 /nfs/dbraw/zinc/35/08/74/166350874.db2.gz CYIRICBHFBQJOL-JTQLQIEISA-N 0 0 233.227 1.127 10 30 BDEERN C=CC[NH+]1CCC(OCCC(=O)[O-])CC1 ZINC000082666419 166353268 /nfs/dbraw/zinc/35/32/68/166353268.db2.gz WUMJSTKCYOXADA-UHFFFAOYSA-N 0 0 213.277 1.128 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1cccc(F)c1 ZINC000020313294 166389024 /nfs/dbraw/zinc/38/90/24/166389024.db2.gz AWWGGVXDPWFAHF-VIFPVBQESA-N 0 0 222.263 1.928 10 30 BDEERN C=CC[NH2+][C@@]1(C(=O)[O-])CCc2ccccc2C1 ZINC000041732260 166405749 /nfs/dbraw/zinc/40/57/49/166405749.db2.gz IJOGFAFZKKDWKE-AWEZNQCLSA-N 0 0 231.295 1.774 10 30 BDEERN CC(C)C(=O)Nc1ncc(C#CCCO)s1 ZINC000037654014 166731345 /nfs/dbraw/zinc/73/13/45/166731345.db2.gz DAGLRHVMFPENKF-UHFFFAOYSA-N 0 0 238.312 1.472 10 30 BDEERN CC(C)CN(c1ccc(/C(N)=N/O)cn1)C1CC1 ZINC000042557293 166962702 /nfs/dbraw/zinc/96/27/02/166962702.db2.gz XICJPBWBZQJLGN-UHFFFAOYSA-N 0 0 248.330 1.801 10 30 BDEERN CC(C)CNC(=O)c1cc(F)ccc1C#CCO ZINC000037568570 166996288 /nfs/dbraw/zinc/99/62/88/166996288.db2.gz ITRJGFSZIMUBJS-UHFFFAOYSA-N 0 0 249.285 1.555 10 30 BDEERN CC(C)CNC1(C#N)CCC2(CC1)OCCO2 ZINC000037939176 167001221 /nfs/dbraw/zinc/00/12/21/167001221.db2.gz CVWCIPMFVCLZEE-UHFFFAOYSA-N 0 0 238.331 1.811 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)O[C@@H](C)C1 ZINC000656766031 411348869 /nfs/dbraw/zinc/34/88/69/411348869.db2.gz QPDJCGXRNQDIFJ-KXUCPTDWSA-N 0 0 213.277 1.125 10 30 BDEERN CC1=C(C)C(=O)N([C@H](C#N)c2ccccc2)C1=O ZINC000071152071 168080243 /nfs/dbraw/zinc/08/02/43/168080243.db2.gz HXTQVVSKNJCLOY-GFCCVEGCSA-N 0 0 240.262 1.956 10 30 BDEERN CCN(C[C@@H](C)C#N)c1ccc(C(N)=O)cc1N ZINC000042448056 169879001 /nfs/dbraw/zinc/87/90/01/169879001.db2.gz MBYYPOGFAHZLPJ-VIFPVBQESA-N 0 0 246.314 1.354 10 30 BDEERN CCN(C[C@H](C)C#N)c1cc(C(N)=O)ccc1N ZINC000103954641 169889536 /nfs/dbraw/zinc/88/95/36/169889536.db2.gz IABDMIWGOPSBKT-SECBINFHSA-N 0 0 246.314 1.354 10 30 BDEERN CCNC(=O)[C@]1(CCCc2ccccc2)CO1 ZINC000040639818 170099260 /nfs/dbraw/zinc/09/92/60/170099260.db2.gz MHJVDHZCFJSGNE-AWEZNQCLSA-N 0 0 233.311 1.914 10 30 BDEERN CCN[C@H](C#N)CN1Cc2ccccc2C1 ZINC000050912125 170156323 /nfs/dbraw/zinc/15/63/23/170156323.db2.gz MYSVIHPGKWALBN-CYBMUJFWSA-N 0 0 215.300 1.504 10 30 BDEERN CCOC(=O)C(=O)[C@H](C#N)c1ccc(F)cc1 ZINC000041265053 170183962 /nfs/dbraw/zinc/18/39/62/170183962.db2.gz VZXXOZXEDZXDBH-SNVBAGLBSA-N 0 0 235.214 1.565 10 30 BDEERN CCOC(=O)C(C(C)=O)=C1CCSCC1 ZINC000058825735 170185365 /nfs/dbraw/zinc/18/53/65/170185365.db2.gz HAGXRNKKKPRURK-UHFFFAOYSA-N 0 0 228.313 1.962 10 30 BDEERN CCOC(=O)CN(CC)Cc1cccnc1C#N ZINC000061664109 170216808 /nfs/dbraw/zinc/21/68/08/170216808.db2.gz ZECHDEQNXFOXEJ-UHFFFAOYSA-N 0 0 247.298 1.338 10 30 BDEERN CCOC(=O)CN[C@H](C#N)c1ccc(F)cc1 ZINC000019989085 170226048 /nfs/dbraw/zinc/22/60/48/170226048.db2.gz NNGFDTUFWOMWSQ-LLVKDONJSA-N 0 0 236.246 1.543 10 30 BDEERN CCOC(=O)[C@@H](C#N)Cc1cccs1 ZINC000039645164 170244616 /nfs/dbraw/zinc/24/46/16/170244616.db2.gz ODDHPUZWAIDXGP-MRVPVSSYSA-N 0 0 209.270 1.993 10 30 BDEERN CCOC(=O)[C@@H](C#N)c1ncccc1C ZINC000091369070 170245107 /nfs/dbraw/zinc/24/51/07/170245107.db2.gz IHVZCDKHTDIMDO-VIFPVBQESA-N 0 0 204.229 1.560 10 30 BDEERN CCOC(=O)[C@@](C)(C#N)c1ccnc(C)n1 ZINC000039616615 170260152 /nfs/dbraw/zinc/26/01/52/170260152.db2.gz DLTJJTSSDNHALO-NSHDSACASA-N 0 0 219.244 1.129 10 30 BDEERN CCOCC(=O)Nc1ccc(N)cc1C#N ZINC000036737729 170349279 /nfs/dbraw/zinc/34/92/79/170349279.db2.gz HVEZYSQPUHKSKM-UHFFFAOYSA-N 0 0 219.244 1.115 10 30 BDEERN CCOc1ccc(C(N)=S)cc1C#N ZINC000039099460 170539705 /nfs/dbraw/zinc/53/97/05/170539705.db2.gz YFSGMNXFRDQFDP-UHFFFAOYSA-N 0 0 206.270 1.591 10 30 BDEERN CCOc1ccc([C@H](C#N)NCCOC)cc1 ZINC000020175096 170562196 /nfs/dbraw/zinc/56/21/96/170562196.db2.gz IRWHBHXCNFNZHA-ZDUSSCGKSA-N 0 0 234.299 1.886 10 30 BDEERN CC[C@@H](C)NC(=O)[C@@H](C)N(CCC#N)C(C)C ZINC000042530639 170744546 /nfs/dbraw/zinc/74/45/46/170744546.db2.gz FLXDQOVHLWOKFP-VXGBXAGGSA-N 0 0 239.363 1.914 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H](C)c1ccncc1 ZINC000044822789 171218174 /nfs/dbraw/zinc/21/81/74/171218174.db2.gz YYMJSLCJZINJSI-NXEZZACHSA-N 0 0 217.272 1.809 10 30 BDEERN CC[C@H](C#N)NC1(CO)CCC(C)CC1 ZINC000053117855 171219193 /nfs/dbraw/zinc/21/91/93/171219193.db2.gz OZUHBGWIRDTYHY-MOENNCHZSA-N 0 0 210.321 1.819 10 30 BDEERN CN(C(=O)c1cccc(C#CCCO)c1)C1CC1 ZINC000037568350 172341418 /nfs/dbraw/zinc/34/14/18/172341418.db2.gz FGYYIYGDKCRXLX-UHFFFAOYSA-N 0 0 243.306 1.655 10 30 BDEERN CN1CCN([C@H](C#N)c2cccc(F)c2)CC1 ZINC000026815712 173094522 /nfs/dbraw/zinc/09/45/22/173094522.db2.gz GHVDOSKSQSVWTN-CYBMUJFWSA-N 0 0 233.290 1.638 10 30 BDEERN CNC(=O)[C@@H](C)Nc1ccc(C#N)cc1F ZINC000042571594 173295848 /nfs/dbraw/zinc/29/58/48/173295848.db2.gz MWYLKRWINYPPMU-SSDOTTSWSA-N 0 0 221.235 1.244 10 30 BDEERN CNC(=O)c1c(C#N)cccc1OC1CC1 ZINC000095719880 173309363 /nfs/dbraw/zinc/30/93/63/173309363.db2.gz OCBLAHMECRACQM-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CNC1=CC(=O)c2c(C)c(C)ncc2C1=O ZINC000015120069 173322034 /nfs/dbraw/zinc/32/20/34/173322034.db2.gz SDLNCVBYFYLESJ-UHFFFAOYSA-N 0 0 216.240 1.181 10 30 in-vitro BDEERN CN[C@@H](C#N)COc1cccc2cccnc21 ZINC000019666381 173410667 /nfs/dbraw/zinc/41/06/67/173410667.db2.gz GLSCGIZSMCCGPM-NSHDSACASA-N 0 0 227.267 1.725 10 30 BDEERN COC(=O)CNc1cc(Cl)ccc1C#N ZINC000034536955 173609003 /nfs/dbraw/zinc/60/90/03/173609003.db2.gz MRPKHZZHOLDUSS-UHFFFAOYSA-N 0 0 224.647 1.797 10 30 BDEERN COC(=O)COc1ccc(CC#N)cc1 ZINC000019439964 173614789 /nfs/dbraw/zinc/61/47/89/173614789.db2.gz FOKHTQPSQAUWMB-UHFFFAOYSA-N 0 0 205.213 1.304 10 30 BDEERN COC(=O)[C@@H](NCc1cccnc1C#N)C(C)C ZINC000061657393 173711877 /nfs/dbraw/zinc/71/18/77/173711877.db2.gz XELQZXOQRWTBGE-LBPRGKRZSA-N 0 0 247.298 1.240 10 30 BDEERN COC(=O)c1[nH]c2ccccc2c1C=NO ZINC000253533058 173840084 /nfs/dbraw/zinc/84/00/84/173840084.db2.gz JHOPJHRKUMGBEK-UHFFFAOYSA-N 0 0 218.212 1.763 10 30 BDEERN COC1=C(C)C(=O)c2cccc(O)c2C1=O ZINC000044545582 174012595 /nfs/dbraw/zinc/01/25/95/174012595.db2.gz WIQMWNKYSYJIQG-UHFFFAOYSA-N 0 0 218.208 1.692 10 30 BDEERN COC1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000001636786 174012853 /nfs/dbraw/zinc/01/28/53/174012853.db2.gz PMJJQZXJIRDYGM-UHFFFAOYSA-N 0 0 220.180 1.007 10 30 BDEERN COc1cc(OC)c2c(c1)C(=O)C=C(OC)C2=O ZINC000062722947 174014904 /nfs/dbraw/zinc/01/49/04/174014904.db2.gz AAVCHLTXNHDVNY-UHFFFAOYSA-N 0 0 248.234 1.613 10 30 BDEERN COCC(=O)c1ccc(OC[C@@H]2CO2)cc1 ZINC000022062340 174063171 /nfs/dbraw/zinc/06/31/71/174063171.db2.gz CIMRBEXZDRADEV-LLVKDONJSA-N 0 0 222.240 1.293 10 30 in-vitro BDEERN COCCN(C)c1ccc(N)cc1C#N ZINC000042459210 174284279 /nfs/dbraw/zinc/28/42/79/174284279.db2.gz NHIGLVGDEYZBLN-UHFFFAOYSA-N 0 0 205.261 1.223 10 30 BDEERN COCCN(c1ccc(C#N)cn1)[C@H](C)COC ZINC000042610310 174302326 /nfs/dbraw/zinc/30/23/26/174302326.db2.gz IQWJLOSNZOYQRB-LLVKDONJSA-N 0 0 249.314 1.441 10 30 BDEERN COC[C@@H](O)CN(C)c1ccc(C#N)cc1F ZINC000042525530 174492229 /nfs/dbraw/zinc/49/22/29/174492229.db2.gz WCSBOKQYPWIJHL-JTQLQIEISA-N 0 0 238.262 1.141 10 30 BDEERN COC[C@H](C)N(C)c1ccc(N)cc1C#N ZINC000042517410 174538386 /nfs/dbraw/zinc/53/83/86/174538386.db2.gz XNCXKICWEOSTOL-VIFPVBQESA-N 0 0 219.288 1.612 10 30 BDEERN COc1cc(CC=O)cc(Br)c1O ZINC000075420944 174977558 /nfs/dbraw/zinc/97/75/58/174977558.db2.gz HBBALNXGRPEOFQ-UHFFFAOYSA-N 0 0 245.072 1.905 10 30 BDEERN COc1cc(OC)cc([C@H](C#N)N(C)C)c1 ZINC000037354750 175011598 /nfs/dbraw/zinc/01/15/98/175011598.db2.gz CABWBAHBPDMZKF-LBPRGKRZSA-N 0 0 220.272 1.830 10 30 BDEERN COc1cc([N+](=O)[O-])ccc1SCC=O ZINC000070451176 175018335 /nfs/dbraw/zinc/01/83/35/175018335.db2.gz RMNFMSXULFUEDV-UHFFFAOYSA-N 0 0 227.241 1.894 10 30 BDEERN COc1ccc(C#N)c(C(=O)OC(C)C)c1N ZINC000050512184 175051194 /nfs/dbraw/zinc/05/11/94/175051194.db2.gz YDHFURKGTNAAMF-UHFFFAOYSA-N 0 0 234.255 1.714 10 30 BDEERN COc1ccc(COCC2CC2)cc1C#CCO ZINC000049621315 175113365 /nfs/dbraw/zinc/11/33/65/175113365.db2.gz UJTOWNQJZKZNEH-UHFFFAOYSA-N 0 0 246.306 1.966 10 30 BDEERN COc1ccc(N(C)CCC#N)c([N+](=O)[O-])c1 ZINC000019834326 175136052 /nfs/dbraw/zinc/13/60/52/175136052.db2.gz NKKMBCVYTSHRNH-UHFFFAOYSA-N 0 0 235.243 1.953 10 30 BDEERN COc1ccc(NC(=O)C/C(N)=N/O)cc1C ZINC000049533196 175140663 /nfs/dbraw/zinc/14/06/63/175140663.db2.gz PQUCDBOCERGTQN-UHFFFAOYSA-N 0 0 237.259 1.079 10 30 BDEERN COc1cccc([C@@H](C#N)N2CCN(C)CC2)c1 ZINC000019934326 175285924 /nfs/dbraw/zinc/28/59/24/175285924.db2.gz CIJFLWMNEYSIRE-CQSZACIVSA-N 0 0 245.326 1.507 10 30 BDEERN CS(=O)(=O)/C=C/c1ccc(C#N)cc1 ZINC000006019426 175418634 /nfs/dbraw/zinc/41/86/34/175418634.db2.gz OCMYULRMYODANI-VOTSOKGWSA-N 0 0 207.254 1.574 10 30 BDEERN CSCC(=O)NCc1cccc(C#CCO)c1 ZINC000049588050 175460329 /nfs/dbraw/zinc/46/03/29/175460329.db2.gz YUVWLDOFABJLPA-UHFFFAOYSA-N 0 0 249.335 1.010 10 30 BDEERN C[C@@H](/C(N)=N/O)n1c2ccccc2ccc1=O ZINC000038817435 175593426 /nfs/dbraw/zinc/59/34/26/175593426.db2.gz YKYVQADQCPMSDW-QMMMGPOBSA-N 0 0 231.255 1.309 10 30 BDEERN C[C@@H](C#N)S(=O)(=O)N[C@@H]1CCC[C@@H](C)CC1 ZINC000235290998 175598776 /nfs/dbraw/zinc/59/87/76/175598776.db2.gz BLVPQPXGTOBQID-OUAUKWLOSA-N 0 0 244.360 1.787 10 30 BDEERN C[C@@H]1C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C ZINC000095756392 176047681 /nfs/dbraw/zinc/04/76/81/176047681.db2.gz SAGXHNJYGHDMQI-SFYZADRCSA-N 0 0 224.260 1.334 10 30 BDEERN C[C@@H]1CC(C)(C)C[C@](C#N)(NCCO)C1 ZINC000053707907 176052035 /nfs/dbraw/zinc/05/20/35/176052035.db2.gz FDBUGTNOBJXZCV-ZYHUDNBSSA-N 0 0 210.321 1.677 10 30 BDEERN C[C@@H]1CCO[C@@H]1C(=O)Nc1ccccc1C#N ZINC000125842815 176192127 /nfs/dbraw/zinc/19/21/27/176192127.db2.gz XEXUSZNPXJEBQB-SKDRFNHKSA-N 0 0 230.267 1.922 10 30 BDEERN C[C@@H]1OCC[C@@H]1Sc1nccc(C#N)n1 ZINC000235362005 176475346 /nfs/dbraw/zinc/47/53/46/176475346.db2.gz IYQSPRMKAUPTDE-CBAPKCEASA-N 0 0 221.285 1.618 10 30 BDEERN C[C@H](C/C(N)=N/O)n1nnc(-c2ccccc2)n1 ZINC000048258133 176590621 /nfs/dbraw/zinc/59/06/21/176590621.db2.gz BMRRXHBCOUFNHE-MRVPVSSYSA-N 0 0 246.274 1.038 10 30 BDEERN C[C@H](NC(=O)C1(/C(N)=N/O)CCCC1)C1CC1 ZINC000044785099 176786627 /nfs/dbraw/zinc/78/66/27/176786627.db2.gz DBYRYOKICSROIX-QMMMGPOBSA-N 0 0 239.319 1.208 10 30 BDEERN C[C@H](OCC/C(N)=N/O)c1ccccc1 ZINC000019438992 177020461 /nfs/dbraw/zinc/02/04/61/177020461.db2.gz CRKXZOBHVUXRLJ-VIFPVBQESA-N 0 0 208.261 1.901 10 30 BDEERN C[C@H](Oc1ccc(C#N)cc1)C(=O)/C=C\N(C)C ZINC000033373124 177022181 /nfs/dbraw/zinc/02/21/81/177022181.db2.gz ACLQWJMVPLTPKF-IQQGHNRFSA-N 0 0 244.294 1.970 10 30 BDEERN C[C@H]1C(=O)[C@@H](C#N)CN1C(=O)OC(C)(C)C ZINC000095756395 177060137 /nfs/dbraw/zinc/06/01/37/177060137.db2.gz SAGXHNJYGHDMQI-YUMQZZPRSA-N 0 0 224.260 1.334 10 30 BDEERN C[C@H]1CC(=O)N(c2ccccc2OCC#N)C1=O ZINC000103104992 177062633 /nfs/dbraw/zinc/06/26/33/177062633.db2.gz BMNQVMRWBPWPBS-VIFPVBQESA-N 0 0 244.250 1.488 10 30 BDEERN C[C@@H]1[C@@H](C)CCN1c1nccc(C#N)n1 ZINC000297467317 177172706 /nfs/dbraw/zinc/17/27/06/177172706.db2.gz KOYIUWKZTVBYAK-DTWKUNHWSA-N 0 0 202.261 1.583 10 30 BDEERN C[C@H]1CN(Cc2ccc(/C(N)=N/O)cc2)CCO1 ZINC000019440832 177262653 /nfs/dbraw/zinc/26/26/53/177262653.db2.gz NCYHQWHCMIAIBQ-JTQLQIEISA-N 0 0 249.314 1.002 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)[nH]1 ZINC000154419462 177299066 /nfs/dbraw/zinc/29/90/66/177299066.db2.gz UDPCNHYYYZDABY-IUCAKERBSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1C[C@@H]1NC(=O)C1(C#N)CCCCC1 ZINC000052290379 177346586 /nfs/dbraw/zinc/34/65/86/177346586.db2.gz CLKARKIYLGPVLE-UWVGGRQHSA-N 0 0 206.289 1.985 10 30 BDEERN C[C@H]1C[C@@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235581406 177350689 /nfs/dbraw/zinc/35/06/89/177350689.db2.gz LAVVCNOOYBZCHD-XPUUQOCRSA-N 0 0 218.216 1.682 10 30 BDEERN C[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1CC#N ZINC000027863986 177391991 /nfs/dbraw/zinc/39/19/91/177391991.db2.gz KEDVGEXDCCSFKO-VIFPVBQESA-N 0 0 242.282 1.057 10 30 BDEERN C[C@H]1NCCN(Cc2cc(C#N)ccc2F)C1=O ZINC000104135567 177396827 /nfs/dbraw/zinc/39/68/27/177396827.db2.gz LVYHEIVVBXXCSZ-SECBINFHSA-N 0 0 247.273 1.018 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)CCC1CC1 ZINC000400952464 226352429 /nfs/dbraw/zinc/35/24/29/226352429.db2.gz CVPVUQACTLZKNR-MNOVXSKESA-N 0 0 206.289 1.985 10 30 BDEERN Cc1cc(N2C[C@H](O)C[C@H](C)C2)cc(C#N)n1 ZINC000401942575 226363643 /nfs/dbraw/zinc/36/36/43/226363643.db2.gz HUAFBNILKMDANM-TVQRCGJNSA-N 0 0 231.299 1.469 10 30 BDEERN C[C@H]1CCN(c2cccnc2C#N)C[C@@H]1O ZINC000230248665 267218700 /nfs/dbraw/zinc/21/87/00/267218700.db2.gz TZKUINRRAPMHAO-CABZTGNLSA-N 0 0 217.272 1.160 10 30 BDEERN C[C@H](CC#N)N(C)S(=O)(=O)CC(F)(F)F ZINC000408142467 487798500 /nfs/dbraw/zinc/79/85/00/487798500.db2.gz WZDHOOPTIGMDMX-ZCFIWIBFSA-N 0 0 244.238 1.112 10 30 BDEERN N#Cc1ccc(Cl)nc1N1CCOCC1 ZINC000146421879 487828838 /nfs/dbraw/zinc/82/88/38/487828838.db2.gz GOTJRJYBQDEEKH-UHFFFAOYSA-N 0 0 223.663 1.443 10 30 BDEERN C=CC1CCN(C(=O)[C@@H]2CC[C@@H](C)O2)CC1 ZINC000153966344 322996911 /nfs/dbraw/zinc/99/69/11/322996911.db2.gz DQFYRQYFIVWOHI-PWSUYJOCSA-N 0 0 223.316 1.979 10 30 BDEERN CC[C@]1(C)C[C@H]1C(=O)N1CCO[C@H](C#N)C1 ZINC000134293113 325352856 /nfs/dbraw/zinc/35/28/56/325352856.db2.gz KJBXEQFMMAJSIZ-JFGNBEQYSA-N 0 0 222.288 1.174 10 30 BDEERN CC[C@]1(C)C[C@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000134308418 325353333 /nfs/dbraw/zinc/35/33/33/325353333.db2.gz BFLYAMMKJJVUDH-JBLDHEPKSA-N 0 0 206.289 1.841 10 30 BDEERN Cc1ccnc(N2CCn3ccnc3C2)c1C#N ZINC000135077042 325392135 /nfs/dbraw/zinc/39/21/35/325392135.db2.gz NZXURPGULXSCSD-UHFFFAOYSA-N 0 0 239.282 1.478 10 30 BDEERN C[C@H]1CN(C(=O)c2cc(C#N)cn2C)C[C@H](C)O1 ZINC000081552040 325505768 /nfs/dbraw/zinc/50/57/68/325505768.db2.gz OTROPIGJCDCFJW-UWVGGRQHSA-N 0 0 247.298 1.146 10 30 BDEERN CC(=O)N[C@H]1CCCN(Cc2ccc(C#N)o2)C1 ZINC000153858598 326116031 /nfs/dbraw/zinc/11/60/31/326116031.db2.gz UCWUDWDUYQISOZ-NSHDSACASA-N 0 0 247.298 1.252 10 30 BDEERN C/C(=N\O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000238853266 518467851 /nfs/dbraw/zinc/46/78/51/518467851.db2.gz IWIZFKYKTAKHKQ-UHFFFAOYSA-N 0 0 232.239 1.538 10 30 BDEERN C#CCNC(=O)CSCc1occc1C ZINC000757162819 582545355 /nfs/dbraw/zinc/54/53/55/582545355.db2.gz BHPLZAMPSPKFDJ-UHFFFAOYSA-N 0 0 223.297 1.571 10 30 BDEERN Cc1ccc(C(=O)O[C@@H](C)C#N)cc1N ZINC000048484293 518188526 /nfs/dbraw/zinc/18/85/26/518188526.db2.gz QFZAPCWTOXHOHL-QMMMGPOBSA-N 0 0 204.229 1.646 10 30 BDEERN C=C1CC[C@@H]([C@@H]2NC(=O)NC2=O)C1(C)C ZINC000026460579 518662947 /nfs/dbraw/zinc/66/29/47/518662947.db2.gz NQXWFUCLDXZLDS-YUMQZZPRSA-N 0 0 208.261 1.187 10 30 BDEERN CC(C)(C)OC(=O)NC1CCC(N)(C#N)CC1 ZINC000095533140 518821417 /nfs/dbraw/zinc/82/14/17/518821417.db2.gz DAJBZXGHSMGFJO-UHFFFAOYSA-N 0 0 239.319 1.675 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CCNCC1(F)F ZINC000261550860 534446837 /nfs/dbraw/zinc/44/68/37/534446837.db2.gz PTVJEIXRFHZHRZ-SSDOTTSWSA-N 0 0 238.665 1.100 10 30 BDEERN C=CC(=O)ONC(=N)c1ccc(F)cc1 ZINC000238623323 534493324 /nfs/dbraw/zinc/49/33/24/534493324.db2.gz OSMRLEZTUPAFPV-UHFFFAOYSA-N 0 0 208.192 1.175 10 30 BDEERN CS(=O)(=O)OC[C@H]1CCCC1(F)F ZINC000238852504 525231573 /nfs/dbraw/zinc/23/15/73/525231573.db2.gz GIERTUZODWXHMA-ZCFIWIBFSA-N 0 0 214.233 1.398 10 30 BDEERN C=CCN1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000105893686 534849174 /nfs/dbraw/zinc/84/91/74/534849174.db2.gz LKHNFPUKGCKITN-CYBMUJFWSA-N 0 0 235.331 1.387 10 30 BDEERN C=C(Cl)CN1CC[S@](=O)CC[C@H]1C ZINC000306275782 526886700 /nfs/dbraw/zinc/88/67/00/526886700.db2.gz RORDLSXCGKTGMR-NOZJJQNGSA-N 0 0 221.753 1.582 10 30 BDEERN CC[C@@](C)(C#N)C(=O)N1CC(n2cccn2)C1 ZINC000375660194 535967568 /nfs/dbraw/zinc/96/75/68/535967568.db2.gz KTYCQQUGDWXBCZ-LBPRGKRZSA-N 0 0 232.287 1.206 10 30 BDEERN COC[C@@H](C)C(=O)Nc1ccn(CCC#N)n1 ZINC000117710436 536865182 /nfs/dbraw/zinc/86/51/82/536865182.db2.gz DNPLIKULVCRGAZ-SECBINFHSA-N 0 0 236.275 1.018 10 30 BDEERN C=CC[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257540 538065339 /nfs/dbraw/zinc/06/53/39/538065339.db2.gz PZCYUVCMRNUFCV-MRVPVSSYSA-N 0 0 232.291 1.398 10 30 BDEERN CN(C)c1ccc([C@]2(C)O[C@@H]2C#N)cc1 ZINC000307483310 566279359 /nfs/dbraw/zinc/27/93/59/566279359.db2.gz SMYKYZGUUPNPSO-NEPJUHHUSA-N 0 0 202.257 1.890 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@]1(C)CC(C)(C)OC ZINC000234588327 582460272 /nfs/dbraw/zinc/46/02/72/582460272.db2.gz NAOCBMLETKDMFZ-NXEZZACHSA-N 0 0 236.695 1.699 10 30 BDEERN C=C[C@H](C)N1C(=O)[C@H]([C@H](C)CC)NC1=S ZINC000757134005 582510390 /nfs/dbraw/zinc/51/03/90/582510390.db2.gz KGTQWLCOIDGEOI-VGMNWLOBSA-N 0 0 226.345 1.692 10 30 BDEERN C=C[C@@H](C)N1C(=S)N[C@H](C(C)C)C1=O ZINC000757134822 582512905 /nfs/dbraw/zinc/51/29/05/582512905.db2.gz PNBIVVWNZDLXDH-HTQZYQBOSA-N 0 0 212.318 1.302 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@H]1CCO[C@H]1CC ZINC000300398631 582520787 /nfs/dbraw/zinc/52/07/87/582520787.db2.gz LDTCQPOXOUVSQV-WOPDTQHZSA-N 0 0 223.316 1.720 10 30 BDEERN C[C@@H](C#N)N1c2ccc(N)cc2CC1=O ZINC000258722729 582746594 /nfs/dbraw/zinc/74/65/94/582746594.db2.gz GKCCNNMOJSIHGE-ZETCQYMHSA-N 0 0 201.229 1.070 10 30 BDEERN CNc1nc(C)ccc1C(=O)N[C@H](C)C#N ZINC000900399740 584302724 /nfs/dbraw/zinc/30/27/24/584302724.db2.gz IOBVCASQLHQRCG-MRVPVSSYSA-N 0 0 218.260 1.074 10 30 BDEERN COC[C@H](C)C(=O)[C@@H](C#N)c1ccccn1 ZINC000103638104 586171042 /nfs/dbraw/zinc/17/10/42/586171042.db2.gz XPAHBSPJELESED-UWVGGRQHSA-N 0 0 218.256 1.540 10 30 BDEERN C=CCCOC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000103647773 586259734 /nfs/dbraw/zinc/25/97/34/586259734.db2.gz MFWOMIFVAPAJRY-SECBINFHSA-N 0 0 237.255 1.517 10 30 BDEERN C#C[C@H]1CCCN1c1cc[nH+]cc1C(=O)[O-] ZINC000757175884 586433173 /nfs/dbraw/zinc/43/31/73/586433173.db2.gz NOAZFNCATJLFRG-VIFPVBQESA-N 0 0 216.240 1.382 10 30 BDEERN CC(C)[C@H](C#N)OC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000124061926 589920652 /nfs/dbraw/zinc/92/06/52/589920652.db2.gz OZERNKNYFRNUIZ-UTLUCORTSA-N 0 0 211.261 1.645 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@H]1OC(=O)c2ccccc21 ZINC000125806178 590191570 /nfs/dbraw/zinc/19/15/70/590191570.db2.gz OVVXSIUIUNPPSM-LDYMZIIASA-N 0 0 244.250 1.316 10 30 BDEERN CC#CCCNc1cc[nH+]cc1C(=O)[O-] ZINC000125850863 590193668 /nfs/dbraw/zinc/19/36/68/590193668.db2.gz CTSGUJGAJVFJLB-UHFFFAOYSA-N 0 0 204.229 1.605 10 30 BDEERN C[C@H](C#N)NC(=O)CSC(C)(C)C ZINC000125911487 590196898 /nfs/dbraw/zinc/19/68/98/590196898.db2.gz NCIQREGDBHXFCK-SSDOTTSWSA-N 0 0 200.307 1.546 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cccnc2C#N)C1 ZINC000130539551 591481167 /nfs/dbraw/zinc/48/11/67/591481167.db2.gz KIHSDXVWVDEETO-LLVKDONJSA-N 0 0 229.283 1.759 10 30 BDEERN CO[C@]1(C=O)CCN(C(=O)OC(C)(C)C)C1 ZINC000214869816 591883476 /nfs/dbraw/zinc/88/34/76/591883476.db2.gz AIERTECMHCSNMU-LLVKDONJSA-N 0 0 229.276 1.211 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@@H](C)C#N ZINC000233928259 635544991 /nfs/dbraw/zinc/54/49/91/635544991.db2.gz CRQZSGJIBRFBMY-DCAQKATOSA-N 0 0 224.304 1.420 10 30 BDEERN Cc1nc(C#N)cc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000308274904 631239890 /nfs/dbraw/zinc/23/98/90/631239890.db2.gz VAMIYLMPNXVTMJ-LDYMZIIASA-N 0 0 232.287 1.636 10 30 BDEERN C[C@H](C#N)NS(=O)(=O)/C=C\c1ccccc1 ZINC000255460399 631730004 /nfs/dbraw/zinc/73/00/04/631730004.db2.gz SGBTTWDFOZQJFC-GQYWMQPJSA-N 0 0 236.296 1.489 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)N1CCCCC1 ZINC000091969236 632749298 /nfs/dbraw/zinc/74/92/98/632749298.db2.gz QZGODCOGXNRPPE-WDEREUQCSA-N 0 0 221.304 1.874 10 30 BDEERN C#C[C@H](CC)Nc1cc(C(=O)OC)ccn1 ZINC000229996082 633005209 /nfs/dbraw/zinc/00/52/09/633005209.db2.gz XFKFLTFFYZYLGS-SNVBAGLBSA-N 0 0 218.256 1.692 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000343796655 636776127 /nfs/dbraw/zinc/77/61/27/636776127.db2.gz SZPYYFPWHHYOAN-JGVFFNPUSA-N 0 0 235.243 1.648 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000343810835 636776866 /nfs/dbraw/zinc/77/68/66/636776866.db2.gz SZMXTSMRYSOMPI-HTQZYQBOSA-N 0 0 235.243 1.648 10 30 BDEERN C=CCOc1ccc(C(=O)N[C@@H](C)[C@H](C)O)cc1 ZINC000346529988 637162933 /nfs/dbraw/zinc/16/29/33/637162933.db2.gz UYYLMZWRNKKQQR-QWRGUYRKSA-N 0 0 249.310 1.751 10 30 BDEERN C[C@@H](NC(=O)Nc1ccc(CC#N)cc1)[C@H](C)O ZINC000348209580 638588508 /nfs/dbraw/zinc/58/85/08/638588508.db2.gz YUNGPMIVSUUVBC-ZJUUUORDSA-N 0 0 247.298 1.643 10 30 BDEERN Cc1cncc(/C=C/C(=O)N[C@H](C)C#N)c1 ZINC000151361878 640371866 /nfs/dbraw/zinc/37/18/66/640371866.db2.gz CNBFFKQLXYSEPQ-HMDXOVGESA-N 0 0 215.256 1.432 10 30 BDEERN C#CCCCCC(=O)N1CCC[C@H]1CCCO ZINC000225905678 640715085 /nfs/dbraw/zinc/71/50/85/640715085.db2.gz GNNATCVYFZDYPF-ZDUSSCGKSA-N 0 0 237.343 1.944 10 30 BDEERN C#CCCCCC(=O)N1CCC[C@@H]1CCCO ZINC000225905667 640716001 /nfs/dbraw/zinc/71/60/01/640716001.db2.gz GNNATCVYFZDYPF-CYBMUJFWSA-N 0 0 237.343 1.944 10 30 BDEERN CCC[C@@H]1C[C@@]2(CCO1)O[C@@H]2C(=O)OCC ZINC000227527335 640839744 /nfs/dbraw/zinc/83/97/44/640839744.db2.gz DMBHPZBNUAHZFH-CKYFFXLPSA-N 0 0 228.288 1.666 10 30 BDEERN C#C[C@H](CCC)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000229951038 640998813 /nfs/dbraw/zinc/99/88/13/640998813.db2.gz LDTCQPOXOUVSQV-GRYCIOLGSA-N 0 0 223.316 1.720 10 30 BDEERN C[C@@H]1OCCC[C@H]1C(=O)N1CCC(C#N)CC1 ZINC000190738978 641883335 /nfs/dbraw/zinc/88/33/35/641883335.db2.gz ZKKMSHYGANUXRY-CMPLNLGQSA-N 0 0 236.315 1.564 10 30 BDEERN C[C@H](C#N)NC(=O)c1ccnc(F)c1F ZINC000191386582 641918081 /nfs/dbraw/zinc/91/80/81/641918081.db2.gz RQPNLOMBROHSAE-RXMQYKEDSA-N 0 0 211.171 1.002 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C#N)C1CC1 ZINC000233941883 642712495 /nfs/dbraw/zinc/71/24/95/642712495.db2.gz UBULATLZZOVDFN-DCAQKATOSA-N 0 0 222.288 1.220 10 30 BDEERN C=C(C)COCCNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000234136873 643518560 /nfs/dbraw/zinc/51/85/60/643518560.db2.gz DDWPOSYAGUKXAH-VXGBXAGGSA-N 0 0 241.331 1.510 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1cccc(F)c1C#N ZINC000087128044 644478410 /nfs/dbraw/zinc/47/84/10/644478410.db2.gz HHKHFLBSFURKJI-HTQZYQBOSA-N 0 0 208.236 1.879 10 30 BDEERN C[C@H](CCC#N)N[C@@H](C)c1cn(C)nn1 ZINC000720610173 712858264 /nfs/dbraw/zinc/85/82/64/712858264.db2.gz FIRIJRLTLRMZMO-BDAKNGLRSA-N 0 0 207.281 1.158 10 30 BDEERN C[C@H](CC(C)(C)C#N)N[C@@H](C)c1cn(C)nn1 ZINC000720610485 712858686 /nfs/dbraw/zinc/85/86/86/712858686.db2.gz GEYHMVQEIUSHDW-ZJUUUORDSA-N 0 0 235.335 1.794 10 30 BDEERN C=C(Br)COC(=O)[C@@H]1CCC(=O)O1 ZINC000308221824 711514203 /nfs/dbraw/zinc/51/42/03/711514203.db2.gz CULGEBORTKGSEI-LURJTMIESA-N 0 0 249.060 1.144 10 30 BDEERN C[C@H]1CN(Cc2cncc(C#N)c2)CCS1 ZINC000721624930 711671427 /nfs/dbraw/zinc/67/14/27/711671427.db2.gz YUQFFZMWBHEAGH-JTQLQIEISA-N 0 0 233.340 1.891 10 30 BDEERN C[C@@H](CC#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700557684 711997314 /nfs/dbraw/zinc/99/73/14/711997314.db2.gz BCGSPLFPVGMCSG-GWCFXTLKSA-N 0 0 244.294 1.546 10 30 BDEERN CC[C@@H](C#N)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700648195 712002009 /nfs/dbraw/zinc/00/20/09/712002009.db2.gz WKAAPOOUZCCRRR-QWHCGFSZSA-N 0 0 244.294 1.546 10 30 BDEERN CC1CC(C(=O)N2CCC[C@H](C#N)C2)C1 ZINC000700804726 712006955 /nfs/dbraw/zinc/00/69/55/712006955.db2.gz QQCVJNUAXQIXPG-HSOILSAZSA-N 0 0 206.289 1.795 10 30 BDEERN C#C[C@H](NC(=O)[C@H]1CCO[C@H]1CC)C(C)(C)C ZINC000702246325 712041492 /nfs/dbraw/zinc/04/14/92/712041492.db2.gz ZIVDQYQZNNDNPP-SRVKXCTJSA-N 0 0 237.343 1.966 10 30 BDEERN C#CCCCCC(=O)N1CC[C@@H](O)C[C@H]1C ZINC000705069840 712122597 /nfs/dbraw/zinc/12/25/97/712122597.db2.gz YLYWCPOHOJCANG-VXGBXAGGSA-N 0 0 223.316 1.552 10 30 BDEERN CSC1CC(Nc2cc(C#N)nc(C)n2)C1 ZINC000708250405 712184663 /nfs/dbraw/zinc/18/46/63/712184663.db2.gz WPYBZUXVTQOBIN-UHFFFAOYSA-N 0 0 234.328 1.963 10 30 BDEERN C=C(Br)CN[C@@H](C)c1cn(C)nn1 ZINC000715874983 712537974 /nfs/dbraw/zinc/53/79/74/712537974.db2.gz CFPDWVDCUWENIX-ZETCQYMHSA-N 0 0 245.124 1.374 10 30 BDEERN C#CC[C@H](COC)NC(=O)[C@@H]1CCC[C@H]1C ZINC000716871187 712579403 /nfs/dbraw/zinc/57/94/03/712579403.db2.gz ZKHSOHDHVZAZLA-IJLUTSLNSA-N 0 0 223.316 1.577 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@H]1C ZINC000695702950 976801558 /nfs/dbraw/zinc/80/15/58/976801558.db2.gz BGPJGQZMJMEBJV-BBBLOLIVSA-N 0 0 210.277 1.474 10 30 BDEERN CC[C@@](C)([NH2+]Cc1cncc(C#N)c1)C(=O)[O-] ZINC000721583444 978119328 /nfs/dbraw/zinc/11/93/28/978119328.db2.gz FHRGDSPNKZIYGP-GFCCVEGCSA-N 0 0 233.271 1.296 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1cc(C(=O)[O-])c(C)[nH]1 ZINC000321412242 970768811 /nfs/dbraw/zinc/76/88/11/970768811.db2.gz JJJRHTASIFMILO-VIFPVBQESA-N 0 0 238.287 1.048 10 30 BDEERN C=CCCC[NH2+][C@](C)(COC)C(=O)[O-] ZINC000328567127 971505783 /nfs/dbraw/zinc/50/57/83/971505783.db2.gz NLIFYJNGJDNLGB-SNVBAGLBSA-N 0 0 201.266 1.032 10 30 BDEERN C=CC[C@H](CO)[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000320278601 950979296 /nfs/dbraw/zinc/97/92/96/950979296.db2.gz NFNXNGXXCKLMAH-GFCCVEGCSA-N 0 0 235.283 1.411 10 30 BDEERN C=C(C)CC[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000379797301 951175779 /nfs/dbraw/zinc/17/57/79/951175779.db2.gz LFWLRRASFNTRPL-GHMZBOCLSA-N 0 0 211.305 1.995 10 30 BDEERN C[C@H]1C[N@H+](CCCCC#N)CC[C@@H]1C(=O)[O-] ZINC000380871468 951195976 /nfs/dbraw/zinc/19/59/76/951195976.db2.gz DJZLHCSIAPYEKN-QWRGUYRKSA-N 0 0 224.304 1.723 10 30 BDEERN C#CC[N@@H+](CCC(C)(C)SC)CC(=O)[O-] ZINC000385860449 951286934 /nfs/dbraw/zinc/28/69/34/951286934.db2.gz RWYXBLVAPUPLKI-UHFFFAOYSA-N 0 0 229.345 1.538 10 30 BDEERN C[C@H]1CCC[N@H+](CCOCCC#N)[C@@H]1C(=O)[O-] ZINC000395342715 951467425 /nfs/dbraw/zinc/46/74/25/951467425.db2.gz CHIGOTAAMGWXMC-QWRGUYRKSA-N 0 0 240.303 1.102 10 30 BDEERN C=C[C@H]([NH2+]C[C@H](OC)[C@@H](C)CC)C(=O)[O-] ZINC000381831856 971781681 /nfs/dbraw/zinc/78/16/81/971781681.db2.gz WZTYNYBWUOXBOJ-GUBZILKMSA-N 0 0 215.293 1.276 10 30 BDEERN C=CCC[N@@H+](C)Cc1cc(C(=O)[O-])co1 ZINC000382535686 971819763 /nfs/dbraw/zinc/81/97/63/971819763.db2.gz NQANEFJAFIMADM-UHFFFAOYSA-N 0 0 209.245 1.986 10 30 BDEERN C#C[C@](C)(CC)[NH2+]Cc1ccc(C(=O)[O-])cn1 ZINC000384154296 971913361 /nfs/dbraw/zinc/91/33/61/971913361.db2.gz HWVYXYZTGYZTEO-CYBMUJFWSA-N 0 0 232.283 1.671 10 30 BDEERN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](CC2(C#N)CC2)C1 ZINC000691567150 954686843 /nfs/dbraw/zinc/68/68/43/954686843.db2.gz SZZUXTCKXPFIQF-NXEZZACHSA-N 0 0 222.288 1.333 10 30 BDEERN C[C@@H]1CC[N@H+](CCCC#N)C[C@@H]1C(=O)[O-] ZINC000693470137 954756326 /nfs/dbraw/zinc/75/63/26/954756326.db2.gz MUPLJJCASSODQG-ZJUUUORDSA-N 0 0 210.277 1.333 10 30 BDEERN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1cncc(C#N)c1 ZINC000721586580 955189053 /nfs/dbraw/zinc/18/90/53/955189053.db2.gz SDJUDJHVUQBELJ-CYBMUJFWSA-N 0 0 245.282 1.392 10 30 BDEERN C[C@H]1CC[N@H+](CCC(C)(C)C#N)C[C@@H]1C(=O)[O-] ZINC000822087663 955520560 /nfs/dbraw/zinc/52/05/60/955520560.db2.gz IWDWIODCKVHFQI-QWRGUYRKSA-N 0 0 238.331 1.969 10 30 BDEERN C[C@H]1CCC[N@H+](CC2(C#N)CC2)[C@@H]1C(=O)[O-] ZINC000691554618 968909067 /nfs/dbraw/zinc/90/90/67/968909067.db2.gz SIJUMOWOIAHHAN-UWVGGRQHSA-N 0 0 222.288 1.475 10 30 BDEERN C=CC[C@@H](CO)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000321150658 970747953 /nfs/dbraw/zinc/74/79/53/970747953.db2.gz VEERFCMGQRVPIM-VIFPVBQESA-N 0 0 225.244 1.004 10 30 BDEERN C#CCCCCC[N@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000686675622 976114875 /nfs/dbraw/zinc/11/48/75/976114875.db2.gz BPBXWXLTUCUXSJ-LLVKDONJSA-N 0 0 241.356 1.682 10 30 BDEERN C=C[C@@H]([NH2+]C[C@@]1(C)CC1(F)F)C(=O)[O-] ZINC000689342877 976251056 /nfs/dbraw/zinc/25/10/56/976251056.db2.gz AVWGKAXYWYPNMF-HTRCEHHLSA-N 0 0 205.204 1.261 10 30 BDEERN C[C@@H]1CC[N@H+](CC2(C#N)CC2)[C@@H](C(=O)[O-])C1 ZINC000691551661 976367122 /nfs/dbraw/zinc/36/71/22/976367122.db2.gz BEOUFCSOOXHFAA-NXEZZACHSA-N 0 0 222.288 1.475 10 30 BDEERN C#CC1CC[NH+](Cc2oncc2C(=O)[O-])CC1 ZINC000692349304 976427134 /nfs/dbraw/zinc/42/71/34/976427134.db2.gz JODBNGLOFVDNLY-UHFFFAOYSA-N 0 0 234.255 1.218 10 30 BDEERN C=C[C@@H]([NH2+][C@H]1CCCC(F)(F)C1)C(=O)[O-] ZINC000695093814 976776110 /nfs/dbraw/zinc/77/61/10/976776110.db2.gz SYGJXLRKBRPKLD-JGVFFNPUSA-N 0 0 219.231 1.793 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](OC(C)C)C1 ZINC000701787691 977039595 /nfs/dbraw/zinc/03/95/95/977039595.db2.gz AMFQKALZCWPHTD-ZJUUUORDSA-N 0 0 213.277 1.125 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(C)C)C1 ZINC000703645879 977173907 /nfs/dbraw/zinc/17/39/07/977173907.db2.gz HZOLPGPBFUPKKC-GHMZBOCLSA-N 0 0 211.305 1.994 10 30 BDEERN CO[C@]1(C(=O)[O-])CC[N@H+](CCC(C)(C)C#N)C1 ZINC000703776756 977196384 /nfs/dbraw/zinc/19/63/84/977196384.db2.gz IJQUIHSEMJWGCJ-GFCCVEGCSA-N 0 0 240.303 1.102 10 30 BDEERN C=CC[C@H](C)[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715019971 977688789 /nfs/dbraw/zinc/68/87/89/977688789.db2.gz WIZNSMWGIOAPQO-FXQIFTODSA-N 0 0 219.231 1.507 10 30 BDEERN C=C(Cl)C[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F ZINC000715601649 977774728 /nfs/dbraw/zinc/77/47/28/977774728.db2.gz WNIWWSQHHYNCSQ-WDSKDSINSA-N 0 0 225.622 1.294 10 30 BDEERN C=C(Cl)C[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F ZINC000715671404 977777764 /nfs/dbraw/zinc/77/77/64/977777764.db2.gz WNIWWSQHHYNCSQ-PHDIDXHHSA-N 0 0 225.622 1.294 10 30 BDEERN C[C@@H](CCC#N)[N@@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722604460 978147625 /nfs/dbraw/zinc/14/76/25/978147625.db2.gz RMWWMZSPTUPKPU-OUAUKWLOSA-N 0 0 224.304 1.721 10 30 BDEERN C[C@@H]1C[N@H+](CCCCC#N)C[C@H]1CC(=O)[O-] ZINC000722646822 978158291 /nfs/dbraw/zinc/15/82/91/978158291.db2.gz BJXNOUIWTNTZFT-GHMZBOCLSA-N 0 0 224.304 1.723 10 30 BDEERN C#CC[N@H+](Cc1oncc1C(=O)[O-])C(C)(C)C ZINC000723033686 978168301 /nfs/dbraw/zinc/16/83/01/978168301.db2.gz KTDAYNDBCGBOOW-UHFFFAOYSA-N 0 0 236.271 1.607 10 30 BDEERN Cn1nccc1C#CC(=O)OC(C)(C)C ZINC000685954390 538897851 /nfs/dbraw/zinc/89/78/51/538897851.db2.gz WIKAIRUUNPOWFF-UHFFFAOYSA-N 0 0 206.245 1.113 10 30 BDEERN Cc1cnc(C#CC(=O)OC(C)(C)C)cn1 ZINC000685954109 538899034 /nfs/dbraw/zinc/89/90/34/538899034.db2.gz SEOAOVHVSHPBDS-UHFFFAOYSA-N 0 0 218.256 1.478 10 30 BDEERN CCn1ccnc1C#CC(=O)OC(C)(C)C ZINC000685954273 538899050 /nfs/dbraw/zinc/89/90/50/538899050.db2.gz UFPKCPKNSKTHKN-UHFFFAOYSA-N 0 0 220.272 1.596 10 30 BDEERN CC(C)(C)OC(=O)C#C[C@H]1CCCCO1 ZINC000685954663 538899163 /nfs/dbraw/zinc/89/91/63/538899163.db2.gz XZFFOGQKHQVTOP-SNVBAGLBSA-N 0 0 210.273 1.901 10 30 BDEERN CC[NH2+][C@@H](C#CC(=O)OC(C)(C)C)C(C)C ZINC000685954104 538899181 /nfs/dbraw/zinc/89/91/81/538899181.db2.gz SDELBTGOEXFALL-NSHDSACASA-N 0 0 225.332 1.966 10 30 BDEERN C=CC[C@@H](CC)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956481 538903158 /nfs/dbraw/zinc/90/31/58/538903158.db2.gz VFJSTUKXHVASAA-SSDOTTSWSA-N 0 0 207.220 1.651 10 30 BDEERN CCC(CC)(NC(=O)C(C)(C)C)/C(N)=N\O ZINC000041043246 168329219 /nfs/dbraw/zinc/32/92/19/168329219.db2.gz RDRKVDKDOVVECI-UHFFFAOYSA-N 0 0 229.324 1.454 10 30 BDEERN CCC(CC)C(=O)N(CC/C(N)=N/O)C(C)C ZINC000042529682 168333079 /nfs/dbraw/zinc/33/30/79/168333079.db2.gz QKLDWOHCIGEAHT-UHFFFAOYSA-N 0 0 243.351 1.796 10 30 BDEERN C[Si](C)(C)CN1CCSC[C@@H]1C#N ZINC000306308581 398159525 /nfs/dbraw/zinc/15/95/25/398159525.db2.gz KUJRNQKXPHYZKC-VIFPVBQESA-N 0 0 214.410 1.805 10 30 BDEERN CSC[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000308780319 136216441 /nfs/dbraw/zinc/21/64/41/136216441.db2.gz PXCKHXBCRGBJIH-IVZWLZJFSA-N 0 0 226.345 1.794 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CC[S@](=O)C2)n1 ZINC000309891370 398177081 /nfs/dbraw/zinc/17/70/81/398177081.db2.gz CQRBLRBWJFVLDE-HWPZZCPQSA-N 0 0 235.312 1.195 10 30 BDEERN C=CCSC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000040166848 398165903 /nfs/dbraw/zinc/16/59/03/398165903.db2.gz CETMJOXCVAHOBY-MRVPVSSYSA-N 0 0 249.357 1.050 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCC[C@H]2C#N)cn1 ZINC000309470674 136218512 /nfs/dbraw/zinc/21/85/12/136218512.db2.gz AOGAEXISFAGUEW-WCBMZHEXSA-N 0 0 213.244 1.452 10 30 BDEERN Cc1cc(NC(=O)[C@@H](C)/C(N)=N/O)ccc1F ZINC000061122177 178143216 /nfs/dbraw/zinc/14/32/16/178143216.db2.gz DNVNKWGQNXFASF-ZETCQYMHSA-N 0 0 239.250 1.455 10 30 BDEERN Cc1cc(N[C@H](C)[C@H](C)CO)c(C#N)c(C)n1 ZINC000123697268 178185252 /nfs/dbraw/zinc/18/52/52/178185252.db2.gz XSCAMAVZJXVQMF-PSASIEDQSA-N 0 0 233.315 1.999 10 30 BDEERN Cc1cc2ncc([C@H](C)NCCC#N)c(C)n2n1 ZINC000020200200 178303926 /nfs/dbraw/zinc/30/39/26/178303926.db2.gz USCKVKUGKBJFFG-JTQLQIEISA-N 0 0 243.314 1.910 10 30 BDEERN C#C[C@H](C)Oc1ncnc(Cl)c1[N+](=O)[O-] ZINC000235537718 343995113 /nfs/dbraw/zinc/99/51/13/343995113.db2.gz OKQKBCGODPSTFD-YFKPBYRVSA-N 0 0 227.607 1.439 10 30 BDEERN CCC(CC)N(C)c1ccc(C#N)nn1 ZINC000301998373 168368594 /nfs/dbraw/zinc/36/85/94/168368594.db2.gz PIOJANICMIRZMD-UHFFFAOYSA-N 0 0 204.277 1.973 10 30 BDEERN Cc1cc(C#N)ccc1CSC[C@H](O)CO ZINC000159209387 349552880 /nfs/dbraw/zinc/55/28/80/349552880.db2.gz AFJFNJVRFLHIRR-GFCCVEGCSA-N 0 0 237.324 1.453 10 30 BDEERN Cc1ccc(C#N)c(N(CCCO)C(C)C)n1 ZINC000044419684 178363557 /nfs/dbraw/zinc/36/35/57/178363557.db2.gz PRVRQOYCJMWQAE-UHFFFAOYSA-N 0 0 233.315 1.859 10 30 BDEERN Cc1ccc(/C(N)=N/O)c(O[C@H]2CCOC2)c1 ZINC000104114300 178352217 /nfs/dbraw/zinc/35/22/17/178352217.db2.gz MBIGDTXQMKDNKB-VIFPVBQESA-N 0 0 236.271 1.257 10 30 BDEERN COC(=O)[C@H]1OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403608057 538953164 /nfs/dbraw/zinc/95/31/64/538953164.db2.gz ZQZHXCZCVPNKES-ULFAAJNHSA-N 0 0 214.286 1.355 10 30 BDEERN C#CC(=O)[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 ZINC000405609496 538960602 /nfs/dbraw/zinc/96/06/02/538960602.db2.gz KHEOJTBEIIBROF-SECBINFHSA-N 0 0 237.299 1.692 10 30 BDEERN C#CC(=O)[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C ZINC000405798128 538961181 /nfs/dbraw/zinc/96/11/81/538961181.db2.gz OIIFTISLFOSHEO-VHSXEESVSA-N 0 0 237.299 1.882 10 30 BDEERN C#CC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000406052823 538962650 /nfs/dbraw/zinc/96/26/50/538962650.db2.gz DZGRQAFAKYFPAJ-UWVGGRQHSA-N 0 0 237.299 1.882 10 30 BDEERN Cc1c[nH]c(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000600143405 342689772 /nfs/dbraw/zinc/68/97/72/342689772.db2.gz BMMQEVHDWCPJDA-ZJUUUORDSA-N 0 0 204.277 1.500 10 30 BDEERN C#CC(=O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000406052824 538962791 /nfs/dbraw/zinc/96/27/91/538962791.db2.gz DZGRQAFAKYFPAJ-VHSXEESVSA-N 0 0 237.299 1.882 10 30 BDEERN C#CC(=O)[C@@H](C)NC(=O)OCc1ccccc1 ZINC000406118200 538963225 /nfs/dbraw/zinc/96/32/25/538963225.db2.gz RQWBQRBTLOHSNV-SNVBAGLBSA-N 0 0 231.251 1.504 10 30 BDEERN C=CC(=O)CC1CN(C(=O)OC(C)(C)C)C1 ZINC000406116476 538963391 /nfs/dbraw/zinc/96/33/91/538963391.db2.gz OWTOSJNJZOOVDL-UHFFFAOYSA-N 0 0 225.288 1.999 10 30 BDEERN N#CCc1nc2c(ncnc2Cl)s1 ZINC000306651563 361856233 /nfs/dbraw/zinc/85/62/33/361856233.db2.gz GDUNRTUMFLQZFA-UHFFFAOYSA-N 0 0 210.649 1.806 10 30 BDEERN C#CC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC1 ZINC000405866578 538961372 /nfs/dbraw/zinc/96/13/72/538961372.db2.gz AHRPGDGHAZZECE-NSHDSACASA-N 0 0 237.299 1.882 10 30 BDEERN C=CC[C@H](CO)NC(=O)N[C@@H](C)C(C)C ZINC000182847772 538964585 /nfs/dbraw/zinc/96/45/85/538964585.db2.gz GCMVHPKKUFQPBM-VHSXEESVSA-N 0 0 214.309 1.267 10 30 BDEERN CC(=NNC1N=NC(=S)N1)c1ccncc1 ZINC000005889478 342771203 /nfs/dbraw/zinc/77/12/03/342771203.db2.gz HPCAYWPRVLQJTN-SDQBBNPISA-N 0 0 234.288 1.325 10 30 BDEERN N#CC1(C#N)C(c2ccccn2)C1(C#N)C#N ZINC000006277102 342775884 /nfs/dbraw/zinc/77/58/84/342775884.db2.gz BVOASKHBTLAVMF-UHFFFAOYSA-N 0 0 219.207 1.246 10 30 BDEERN N[NH+]=C(N)c1ccc(Cl)c(Br)c1 ZINC000126859919 342786028 /nfs/dbraw/zinc/78/60/28/342786028.db2.gz GEZCBADHUXERNH-UHFFFAOYSA-N 0 0 248.511 1.682 10 30 BDEERN C=CCn1ccc(C(F)(F)F)nc1=O ZINC000148219928 342788486 /nfs/dbraw/zinc/78/84/86/342788486.db2.gz FHKMWCUDHMSWOG-UHFFFAOYSA-N 0 0 204.151 1.448 10 30 BDEERN N#CC1(C(=O)N[C@@H]2COc3ccccc32)CCC1 ZINC000083795329 398286093 /nfs/dbraw/zinc/28/60/93/398286093.db2.gz XPOIKNWVIRFZSD-LLVKDONJSA-N 0 0 242.278 1.930 10 30 BDEERN C=CCN1C[C@@H]2CON[C@@]2(c2ccccc2F)C1 ZINC000150258358 342798953 /nfs/dbraw/zinc/79/89/53/342798953.db2.gz YCWIUCNULAFKFJ-RISCZKNCSA-N 0 0 248.301 1.674 10 30 BDEERN O=C(C#CBr)Nc1cccnc1F ZINC000401453569 342810281 /nfs/dbraw/zinc/81/02/81/342810281.db2.gz MJPJUJHMNWGGHK-UHFFFAOYSA-N 0 0 243.035 1.515 10 30 BDEERN CCNC(=NN)c1c(F)cccc1Cl ZINC000042035437 361926897 /nfs/dbraw/zinc/92/68/97/361926897.db2.gz FSBMZTZFUNBXDU-UHFFFAOYSA-N 0 0 215.659 1.709 10 30 BDEERN C=CCOCCNc1nc(C)nc(C)c1F ZINC000390449212 539022010 /nfs/dbraw/zinc/02/20/10/539022010.db2.gz YXKKXAYLFSXZQQ-UHFFFAOYSA-N 0 0 225.267 1.269 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@@]1(C)CCOC ZINC000212074440 539027475 /nfs/dbraw/zinc/02/74/75/539027475.db2.gz IYUWRXMJDDVEOR-RYUDHWBXSA-N 0 0 230.304 1.914 10 30 BDEERN C=C(Cl)Cn1cc(N)c(C(=O)OC)n1 ZINC000710578717 539028031 /nfs/dbraw/zinc/02/80/31/539028031.db2.gz KXRCOAOOIPIBRE-UHFFFAOYSA-N 0 0 215.640 1.004 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])ccc1C#N ZINC000309156830 342897864 /nfs/dbraw/zinc/89/78/64/342897864.db2.gz GBIZNTFQQIIETD-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN N#Cc1cc(OC(F)(F)F)c([N+](=O)[O-])cn1 ZINC000309195585 342907631 /nfs/dbraw/zinc/90/76/31/342907631.db2.gz SLUGUMVKJLKRNM-UHFFFAOYSA-N 0 0 233.105 1.760 10 30 BDEERN C[C@@H]1COC[C@H](C)N1CC1(CC#N)CC1 ZINC000602776676 349729322 /nfs/dbraw/zinc/72/93/22/349729322.db2.gz CSRISURXSPGIRY-PHIMTYICSA-N 0 0 208.305 1.789 10 30 BDEERN Cc1cc2ncc(C#Cc3ccncc3)cn2n1 ZINC000117735992 343015402 /nfs/dbraw/zinc/01/54/02/343015402.db2.gz UDQMUQBADBDKRQ-UHFFFAOYSA-N 0 0 234.262 1.833 10 30 BDEERN C(#Cc1cnc2ncnn2c1)c1ccccc1 ZINC000117735961 343015503 /nfs/dbraw/zinc/01/55/03/343015503.db2.gz AHHQDWYUBOVTAN-UHFFFAOYSA-N 0 0 220.235 1.524 10 30 BDEERN N#Cc1c(F)ccc([C@H]2CCC[NH2+]2)c1[O-] ZINC000072201912 343068720 /nfs/dbraw/zinc/06/87/20/343068720.db2.gz WWXWBJAULXYOCK-SNVBAGLBSA-N 0 0 206.220 1.827 10 30 BDEERN CC(C)c1nnc(CN(C)CCC#N)n1C ZINC000177180536 346923433 /nfs/dbraw/zinc/92/34/33/346923433.db2.gz ODSGHFAHXUAXRD-UHFFFAOYSA-N 0 0 221.308 1.284 10 30 BDEERN CS(=O)(=O)OC[C@@H]1OCCc2ccccc21 ZINC000584882706 343085239 /nfs/dbraw/zinc/08/52/39/343085239.db2.gz ZNBLAWSDXDWSPO-NSHDSACASA-N 0 0 242.296 1.277 10 30 BDEERN COC(=O)[C@H](C)/N=C/c1ccc(O)cc1 ZINC000013473925 343089511 /nfs/dbraw/zinc/08/95/11/343089511.db2.gz MSNMBPDUCZAGAV-OTIXFSKASA-N 0 0 207.229 1.373 10 30 BDEERN C#Cc1ccc2c(c1)-c1c(nc(N)[nH]c1=O)CC2 ZINC000013832442 343106182 /nfs/dbraw/zinc/10/61/82/343106182.db2.gz KDMWCHIEXCZAPJ-UHFFFAOYSA-N 0 0 237.262 1.099 10 30 BDEERN C=C(C(=O)OC)[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000019836038 343139691 /nfs/dbraw/zinc/13/96/91/343139691.db2.gz QYEGBSLVNHSHFX-SNVBAGLBSA-N 0 0 237.211 1.357 10 30 BDEERN CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1 ZINC000032106242 343229974 /nfs/dbraw/zinc/22/99/74/343229974.db2.gz FBZDUCVNKJDOOZ-UHFFFAOYSA-N 0 0 223.272 1.562 10 30 BDEERN CS/C(=N\C#N)NCc1ccccc1 ZINC000034155889 343265496 /nfs/dbraw/zinc/26/54/96/343265496.db2.gz SOJKHYSLBQGGFZ-UHFFFAOYSA-N 0 0 205.286 1.976 10 30 BDEERN CCOc1ccc(/C=N\N(C)C)c(O)c1 ZINC000039099564 343383035 /nfs/dbraw/zinc/38/30/35/343383035.db2.gz OBEGKEMVTFKKGN-WQLSENKSSA-N 0 0 208.261 1.686 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C=CC(=O)[C@@H]2C1 ZINC000040448476 343404068 /nfs/dbraw/zinc/40/40/68/343404068.db2.gz KQABZJNBTQCLPD-DTWKUNHWSA-N 0 0 223.272 1.608 10 30 BDEERN C=C(C)CN1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000105921602 136363879 /nfs/dbraw/zinc/36/38/79/136363879.db2.gz MEYDTOWPGWBIOT-CQSZACIVSA-N 0 0 249.358 1.777 10 30 BDEERN CC#CCOc1ccc(C(=O)OC)nc1 ZINC000202684937 343455600 /nfs/dbraw/zinc/45/56/00/343455600.db2.gz VPTGNTAKXDTXNG-UHFFFAOYSA-N 0 0 205.213 1.270 10 30 BDEERN Cc1cc(C#N)ccc1CN1CCOC[C@@H]1CO ZINC000165510535 343532081 /nfs/dbraw/zinc/53/20/81/343532081.db2.gz VCPBEKDVFPQSRV-AWEZNQCLSA-N 0 0 246.310 1.060 10 30 BDEERN N#Cc1cccc(-c2nnn(-c3ccccn3)n2)c1 ZINC000013582347 343580723 /nfs/dbraw/zinc/58/07/23/343580723.db2.gz GHRSDAGWCBAULR-UHFFFAOYSA-N 0 0 248.249 1.596 10 30 in-vivo BDEERN CCC[C@@H]1C[C@H]1Nc1ncncc1C#N ZINC000379778255 343624375 /nfs/dbraw/zinc/62/43/75/343624375.db2.gz BBFYOVQOMYSLSV-PSASIEDQSA-N 0 0 202.261 1.371 10 30 BDEERN Cc1nccc(N2CCC[C@H](C=O)C2)n1 ZINC000054937737 343663347 /nfs/dbraw/zinc/66/33/47/343663347.db2.gz CMFLNRAYVIEHBH-JTQLQIEISA-N 0 0 205.261 1.200 10 30 BDEERN N#CCCN1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000088022530 343693743 /nfs/dbraw/zinc/69/37/43/343693743.db2.gz ZMOMBHARXHLXLX-RYUDHWBXSA-N 0 0 208.305 1.527 10 30 BDEERN CC(=O)OCC(=O)c1ccc(C#N)c(F)c1 ZINC000309542041 343724257 /nfs/dbraw/zinc/72/42/57/343724257.db2.gz GVCDVPPZUBOBAX-UHFFFAOYSA-N 0 0 221.187 1.443 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCC(=O)NCC1CC1 ZINC000393168798 343754868 /nfs/dbraw/zinc/75/48/68/343754868.db2.gz NYSFDJLGDARREH-NEPJUHHUSA-N 0 0 235.331 1.185 10 30 BDEERN C[C@H](NC(=O)C#CBr)C1CCC1 ZINC000306156897 343757077 /nfs/dbraw/zinc/75/70/77/343757077.db2.gz MGUZFBHLDMUGBP-ZETCQYMHSA-N 0 0 230.105 1.647 10 30 BDEERN CC1(NC(=O)C#CBr)CC1 ZINC000306204367 343759039 /nfs/dbraw/zinc/75/90/39/343759039.db2.gz WPLDCMBAFTVEHM-UHFFFAOYSA-N 0 0 202.051 1.011 10 30 BDEERN CC(C)(C)C(=O)CNC(=O)C#CBr ZINC000306437612 343784857 /nfs/dbraw/zinc/78/48/57/343784857.db2.gz LXYSWFJKQSHCJG-UHFFFAOYSA-N 0 0 246.104 1.074 10 30 BDEERN N#CCC(=O)N1C[C@H](CO)C2(C1)CCCCC2 ZINC000409432691 343827770 /nfs/dbraw/zinc/82/77/70/343827770.db2.gz LQLODOWXWPCLGM-LLVKDONJSA-N 0 0 236.315 1.301 10 30 BDEERN CC(F)(F)[C@@H]1CCCN(C(=O)CC#N)C1 ZINC000409432501 343824565 /nfs/dbraw/zinc/82/45/65/343824565.db2.gz VWIDUPWXYCPJEO-MRVPVSSYSA-N 0 0 216.231 1.794 10 30 BDEERN CCCCCCCNc1ccc(=O)[nH]n1 ZINC000409432156 343825768 /nfs/dbraw/zinc/82/57/68/343825768.db2.gz UMCHPKYMCLYROL-UHFFFAOYSA-N 0 0 209.293 1.986 10 30 BDEERN CN(CC(F)F)C(=O)C#CBr ZINC000306465628 343827128 /nfs/dbraw/zinc/82/71/28/343827128.db2.gz JZDJSJBVOLFTIK-UHFFFAOYSA-N 0 0 226.020 1.066 10 30 BDEERN N#CCC(=O)N1C[C@@H]2CCC(F)(F)[C@@H]2C1 ZINC000409431159 343809792 /nfs/dbraw/zinc/80/97/92/343809792.db2.gz SBVTZKJQZJAREN-JGVFFNPUSA-N 0 0 214.215 1.404 10 30 BDEERN C#CCn1nc(-c2cnccn2)c2c1CCC2 ZINC000409439940 343853993 /nfs/dbraw/zinc/85/39/93/343853993.db2.gz QWSBWKUFJVOCCW-UHFFFAOYSA-N 0 0 224.267 1.462 10 30 BDEERN COC[C@H]1CN(C(=O)CC#N)CC12CCC2 ZINC000409435001 343835545 /nfs/dbraw/zinc/83/55/45/343835545.db2.gz RWGPUEZSSVXJLW-SNVBAGLBSA-N 0 0 222.288 1.175 10 30 BDEERN C#CCN1CCn2nc(C3CCCC3)cc2C1 ZINC000409437028 343842174 /nfs/dbraw/zinc/84/21/74/343842174.db2.gz BPJCKKBUVAHXOB-UHFFFAOYSA-N 0 0 229.327 1.990 10 30 BDEERN N#C[C@@H](c1ccc(Cl)cc1)N1CC(O)C1 ZINC000409438111 343849622 /nfs/dbraw/zinc/84/96/22/343849622.db2.gz CCJMTVGKQPIMAB-NSHDSACASA-N 0 0 222.675 1.581 10 30 BDEERN N#Cc1c2c(nn1CC1CC1)CCSC2 ZINC000409441498 343859557 /nfs/dbraw/zinc/85/95/57/343859557.db2.gz YSDCIPPJPMCUSL-UHFFFAOYSA-N 0 0 219.313 1.954 10 30 BDEERN N#CCc1cc(-c2cnccn2)nn1C(F)F ZINC000409442835 343864560 /nfs/dbraw/zinc/86/45/60/343864560.db2.gz BOMIHJBKLWVBLB-UHFFFAOYSA-N 0 0 235.197 1.801 10 30 BDEERN Cc1cc(N2CCCC[C@@H]2C=O)ncn1 ZINC000054268373 343885007 /nfs/dbraw/zinc/88/50/07/343885007.db2.gz HGCCYDPKXYTESH-SNVBAGLBSA-N 0 0 205.261 1.343 10 30 BDEERN C=C(Br)Cn1c(C)c(C)nnc1=O ZINC000306876029 343892260 /nfs/dbraw/zinc/89/22/60/343892260.db2.gz HIIXKJBFELSAJV-UHFFFAOYSA-N 0 0 244.092 1.164 10 30 BDEERN C=C(Br)CNc1nc(CO)cs1 ZINC000307609373 343946050 /nfs/dbraw/zinc/94/60/50/343946050.db2.gz FZTWIAVBFPNWNU-UHFFFAOYSA-N 0 0 249.133 1.956 10 30 BDEERN C=C(Cl)CNC(=O)[C@@H]1CCC[C@@H]1O ZINC000307169749 343914049 /nfs/dbraw/zinc/91/40/49/343914049.db2.gz ZAKPSBUODWGDLE-SFYZADRCSA-N 0 0 203.669 1.016 10 30 BDEERN C[C@@H]1CCN(c2cnccc2C#N)C[C@H]1O ZINC000299891479 344117125 /nfs/dbraw/zinc/11/71/25/344117125.db2.gz UQQYMPMDVJLFOH-BXKDBHETSA-N 0 0 217.272 1.160 10 30 BDEERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)CCC#N)C1 ZINC000335911772 344084012 /nfs/dbraw/zinc/08/40/12/344084012.db2.gz ZKMJNRZVSHAOCU-NXEZZACHSA-N 0 0 230.333 1.208 10 30 BDEERN C=CC(=O)c1c(Br)cnn1C ZINC000236082454 344296886 /nfs/dbraw/zinc/29/68/86/344296886.db2.gz ZAGWPCLBRPQYPP-UHFFFAOYSA-N 0 0 215.050 1.551 10 30 BDEERN CO[C@](C)(C(=O)N[C@H]1CCC[C@H]1C#N)C1CC1 ZINC000408233671 344268148 /nfs/dbraw/zinc/26/81/48/344268148.db2.gz AVUVJOJUVHNHKJ-GAFUQQFSSA-N 0 0 236.315 1.610 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1cnns1 ZINC000306629778 344318863 /nfs/dbraw/zinc/31/88/63/344318863.db2.gz DWLPVGYWNSBPEP-CBAPKCEASA-N 0 0 208.290 1.320 10 30 BDEERN C#C[C@@H](NN)c1ccoc1Br ZINC000236179051 344307989 /nfs/dbraw/zinc/30/79/89/344307989.db2.gz BZHWDARRCHIODK-ZCFIWIBFSA-N 0 0 215.050 1.180 10 30 BDEERN CCOC(=O)CN[C@H]1CCCC[C@H]1C#N ZINC000054825468 344457129 /nfs/dbraw/zinc/45/71/29/344457129.db2.gz CDETZIAKSNOHQC-UWVGGRQHSA-N 0 0 210.277 1.221 10 30 BDEERN CCOC(=O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000054825465 344457183 /nfs/dbraw/zinc/45/71/83/344457183.db2.gz CDETZIAKSNOHQC-NXEZZACHSA-N 0 0 210.277 1.221 10 30 BDEERN COC(=O)Cn1cc(C#N)c(-c2ccsc2)n1 ZINC000409439629 344463025 /nfs/dbraw/zinc/46/30/25/344463025.db2.gz PWCUXSUQMKZVRX-UHFFFAOYSA-N 0 0 247.279 1.656 10 30 BDEERN C[C@H](C#N)NC(=O)CNc1cccc(Cl)c1 ZINC000381357123 344498564 /nfs/dbraw/zinc/49/85/64/344498564.db2.gz DLDWFXBMDMPAIS-MRVPVSSYSA-N 0 0 237.690 1.780 10 30 BDEERN C#C[C@H](NN)c1cc(C)ccc1Br ZINC000158131728 344550405 /nfs/dbraw/zinc/55/04/05/344550405.db2.gz BXPMBNXOLXRVGF-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN C=C[C@H](NN)[C@@H]1CSc2ccccc21 ZINC000158431873 344652280 /nfs/dbraw/zinc/65/22/80/344652280.db2.gz MJNLTQAJPWEWRG-ZJUUUORDSA-N 0 0 206.314 1.894 10 30 BDEERN CS/C(=N\C#N)N[C@]1(C)CCCOC1 ZINC000235048263 344750667 /nfs/dbraw/zinc/75/06/67/344750667.db2.gz CMHKGNKEHPTABZ-SECBINFHSA-N 0 0 213.306 1.345 10 30 BDEERN N#Cc1nccnc1Sc1ncc[nH]1 ZINC000221268311 344713304 /nfs/dbraw/zinc/71/33/04/344713304.db2.gz XRZSVLGWZINHIW-UHFFFAOYSA-N 0 0 203.230 1.223 10 30 BDEERN C=CC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000235041212 344750252 /nfs/dbraw/zinc/75/02/52/344750252.db2.gz ZTKJXNGAVRFWIM-UHFFFAOYSA-N 0 0 225.269 1.427 10 30 BDEERN CS[C@H]1CC[C@H](NC(=O)CS)C1 ZINC000235096419 344783413 /nfs/dbraw/zinc/78/34/13/344783413.db2.gz WALIXLJVKFFQEJ-BQBZGAKWSA-N 0 0 205.348 1.317 10 30 BDEERN C[C@@H](S)C(=O)N[C@H](C)C1CCCC1 ZINC000235290149 344872892 /nfs/dbraw/zinc/87/28/92/344872892.db2.gz FKFCGWMFTHYHIR-HTQZYQBOSA-N 0 0 201.335 2.000 10 30 BDEERN C[C@@H](S)C(=O)N[C@H]1CCCC1(C)C ZINC000235292631 344875145 /nfs/dbraw/zinc/87/51/45/344875145.db2.gz UWBBEFJVYZRRAG-SFYZADRCSA-N 0 0 201.335 2.000 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@]1(C)C(C)(C)OC ZINC000300954901 537870799 /nfs/dbraw/zinc/87/07/99/537870799.db2.gz HLSZKBVHVUOWMU-RKDXNWHRSA-N 0 0 222.668 1.308 10 30 BDEERN N#Cc1ccncc1Sc1ncns1 ZINC000135775570 344888940 /nfs/dbraw/zinc/88/89/40/344888940.db2.gz WDIQLCNDLYCTMH-UHFFFAOYSA-N 0 0 220.282 1.956 10 30 BDEERN C#C[C@H](C)NC(=O)c1cc(F)cnc1Cl ZINC000235494161 344925926 /nfs/dbraw/zinc/92/59/26/344925926.db2.gz SDSDUBGTEGTQJP-LURJTMIESA-N 0 0 226.638 1.626 10 30 BDEERN C#C[C@H](NN)c1cccc(Br)c1 ZINC000166510700 344914487 /nfs/dbraw/zinc/91/44/87/344914487.db2.gz XFUALRDPSCFPFI-VIFPVBQESA-N 0 0 225.089 1.587 10 30 BDEERN C[C@H](S)C(=O)N(C)Cc1ccccc1 ZINC000235546500 344937471 /nfs/dbraw/zinc/93/74/71/344937471.db2.gz ASKDYKCYKXQMIM-VIFPVBQESA-N 0 0 209.314 1.963 10 30 BDEERN C#CCOc1nc(Cl)nc(Cl)n1 ZINC000061517768 344955326 /nfs/dbraw/zinc/95/53/26/344955326.db2.gz GBKOPHQNCDNQGE-UHFFFAOYSA-N 0 0 204.016 1.190 10 30 BDEERN N#CCc1cc(OC(F)(F)F)cc(=O)[nH]1 ZINC000238707448 344958816 /nfs/dbraw/zinc/95/88/16/344958816.db2.gz GXVGAOWOVGKXSW-UHFFFAOYSA-N 0 0 218.134 1.752 10 30 BDEERN C[C@@H](S)C(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000235647743 344966148 /nfs/dbraw/zinc/96/61/48/344966148.db2.gz PYVSNCITXZNFRW-HRDYMLBCSA-N 0 0 201.335 1.809 10 30 BDEERN COc1cncc(OC(F)(F)F)c1C#N ZINC000238347161 345026982 /nfs/dbraw/zinc/02/69/82/345026982.db2.gz JXKMXAFWLDSCHX-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN C=CCCCN(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000155640392 345090248 /nfs/dbraw/zinc/09/02/48/345090248.db2.gz AZQUACMKURWIHS-MNOVXSKESA-N 0 0 211.305 1.979 10 30 BDEERN C#CCOC(=O)Nc1ccc(C=O)cc1 ZINC000238678715 345107864 /nfs/dbraw/zinc/10/78/64/345107864.db2.gz DHPLRNIZKXRBAM-UHFFFAOYSA-N 0 0 203.197 1.681 10 30 BDEERN Cc1ncc(C(=O)N[C@H]2CCC[C@@H]2C#N)s1 ZINC000225120694 345109829 /nfs/dbraw/zinc/10/98/29/345109829.db2.gz AEPSVRDFHNFPTL-BDAKNGLRSA-N 0 0 235.312 1.874 10 30 BDEERN C=CS(=O)(=O)c1nc(C)c(C#N)cc1Cl ZINC000307197091 345169335 /nfs/dbraw/zinc/16/93/35/345169335.db2.gz UXMKJFZDTNUJFC-UHFFFAOYSA-N 0 0 242.687 1.832 10 30 BDEERN Cc1cc(N[C@@H]2CCC[C@H]2C#N)n2ncnc2n1 ZINC000408327635 345174212 /nfs/dbraw/zinc/17/42/12/345174212.db2.gz FPUCQZAENXGDBP-VHSXEESVSA-N 0 0 242.286 1.537 10 30 BDEERN C#CCOc1nc(NN)c(Cl)cc1Cl ZINC000226653407 345237474 /nfs/dbraw/zinc/23/74/74/345237474.db2.gz ZUPDMNFNQAJYAH-UHFFFAOYSA-N 0 0 232.070 1.686 10 30 BDEERN C#CC[C@@H](N)C(=O)c1ccc(F)cc1C ZINC000226830152 345243571 /nfs/dbraw/zinc/24/35/71/345243571.db2.gz VNGRRULFEUVMBF-LLVKDONJSA-N 0 0 205.232 1.667 10 30 BDEERN C#CC[C@@H](N)C(=O)c1c(F)cccc1F ZINC000226827807 345244485 /nfs/dbraw/zinc/24/44/85/345244485.db2.gz JUCCCLLTUBNFAU-SECBINFHSA-N 0 0 209.195 1.498 10 30 BDEERN C#C[C@H](NN)c1ccc(C)c(Br)c1 ZINC000158077276 345296567 /nfs/dbraw/zinc/29/65/67/345296567.db2.gz WKQCNDWVCAACBN-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN ON=Cc1c(Cl)nc2sccn12 ZINC000252369927 345516482 /nfs/dbraw/zinc/51/64/82/345516482.db2.gz DXQFSANBUYDTFX-UHFFFAOYSA-N 0 0 201.638 1.857 10 30 BDEERN CC(C)(C#N)N1CCC[C@@](O)(C(F)(F)F)C1 ZINC000336191591 534999020 /nfs/dbraw/zinc/99/90/20/534999020.db2.gz MDOKMLPQRYHZEJ-VIFPVBQESA-N 0 0 236.237 1.678 10 30 BDEERN CC(C)(C)[C@H]1CCN(C(=O)CS)C1 ZINC000166815089 345841567 /nfs/dbraw/zinc/84/15/67/345841567.db2.gz PIOIFAJHANCSDL-QMMMGPOBSA-N 0 0 201.335 1.811 10 30 BDEERN C=CCC[C@H](CO)N1C(=O)C(C)=C(C)C1=O ZINC000140430638 345855293 /nfs/dbraw/zinc/85/52/93/345855293.db2.gz SPHIXXVEEYDELG-SNVBAGLBSA-N 0 0 223.272 1.019 10 30 BDEERN CCCCC#C[C@H](CC)OS(C)(=O)=O ZINC000034428330 345832909 /nfs/dbraw/zinc/83/29/09/345832909.db2.gz SAPKBHFHFHZVKJ-JTQLQIEISA-N 0 0 218.318 1.935 10 30 BDEERN C[C@]1(/N=C/c2ccccc2)CCC(=O)NC1=O ZINC000141114087 345837271 /nfs/dbraw/zinc/83/72/71/345837271.db2.gz PAZYLZVIUGXXPF-FYQHACEVSA-N 0 0 230.267 1.301 10 30 BDEERN C#C[C@H](NN)c1cccc(C)c1Br ZINC000235805429 345916270 /nfs/dbraw/zinc/91/62/70/345916270.db2.gz RGXBIYHTRPUSGI-VIFPVBQESA-N 0 0 239.116 1.895 10 30 BDEERN N#Cc1ncn(-c2ccc(Cl)cn2)n1 ZINC000061843143 345959198 /nfs/dbraw/zinc/95/91/98/345959198.db2.gz QGJNRZGMPSMSBD-UHFFFAOYSA-N 0 0 205.608 1.187 10 30 BDEERN CC(=O)[C@@H](C)N(C)c1ccc(C#N)cc1 ZINC000061954264 346183154 /nfs/dbraw/zinc/18/31/54/346183154.db2.gz UJCUNAVBAGULLL-SECBINFHSA-N 0 0 202.257 1.972 10 30 BDEERN Cc1ncc(CN2CCC(C=O)CC2)s1 ZINC000062337828 346240433 /nfs/dbraw/zinc/24/04/33/346240433.db2.gz AJEPOOZIIKVBFA-UHFFFAOYSA-N 0 0 224.329 1.862 10 30 BDEERN Cc1cc(C#N)nc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000587313399 346359288 /nfs/dbraw/zinc/35/92/88/346359288.db2.gz GQSKDYKQPNQKID-MWLCHTKSSA-N 0 0 232.287 1.372 10 30 BDEERN C[C@@H](CO)Sc1ccc(C#N)cc1N ZINC000162347420 346519324 /nfs/dbraw/zinc/51/93/24/346519324.db2.gz AZKFTPKNMAOJCS-ZETCQYMHSA-N 0 0 208.286 1.613 10 30 BDEERN Cc1cccc(N(CC/C(N)=N/O)C(C)C)n1 ZINC000042529313 179118491 /nfs/dbraw/zinc/11/84/91/179118491.db2.gz LBYJDSFTEQHNSS-UHFFFAOYSA-N 0 0 236.319 1.741 10 30 BDEERN CCc1nc(C#N)cc(N[C@@H]2CCO[C@H]2C)n1 ZINC000308173935 346718968 /nfs/dbraw/zinc/71/89/68/346718968.db2.gz ZEEAUAJSSHUHMK-WCBMZHEXSA-N 0 0 232.287 1.500 10 30 BDEERN Cc1cccc(OC[C@](C)(N)C#N)c1C ZINC000045210705 179172193 /nfs/dbraw/zinc/17/21/93/179172193.db2.gz UCNNDHUIZXDDNG-GFCCVEGCSA-N 0 0 204.273 1.923 10 30 BDEERN CC(C)n1cc(CN[C@H]2CCC[C@@H]2C#N)nn1 ZINC000310185435 347241272 /nfs/dbraw/zinc/24/12/72/347241272.db2.gz YIRZTRFGXAUJQE-PWSUYJOCSA-N 0 0 233.319 1.641 10 30 BDEERN Cc1cc(N[C@H]2CCC[C@@H](O)C2)c(C#N)cn1 ZINC000591817879 347700620 /nfs/dbraw/zinc/70/06/20/347700620.db2.gz PJUSBTVKUIDIIZ-NWDGAFQWSA-N 0 0 231.299 1.399 10 30 BDEERN N#CC1(C(=O)N[C@@H]2CCC[C@H]3C[C@H]32)CCC1 ZINC000592712878 347808480 /nfs/dbraw/zinc/80/84/80/347808480.db2.gz OAPZMTSVQBRKRH-HBNTYKKESA-N 0 0 218.300 1.985 10 30 BDEERN C[C@@H](C#N)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000036935185 347964999 /nfs/dbraw/zinc/96/49/99/347964999.db2.gz UYTKXCBJCQOVHG-ZETCQYMHSA-N 0 0 204.185 1.937 10 30 BDEERN COC(=O)C[C@H](c1ccccc1)[C@H]1CO1 ZINC000196813792 348032736 /nfs/dbraw/zinc/03/27/36/348032736.db2.gz YNIAWVBILBAPIR-GHMZBOCLSA-N 0 0 206.241 1.732 10 30 BDEERN CCc1nnc(CN2CC[C@@](C)(C#N)C2)n1C ZINC000595838954 348372347 /nfs/dbraw/zinc/37/23/47/348372347.db2.gz FMDJQEGSZOOBHL-LBPRGKRZSA-N 0 0 233.319 1.113 10 30 BDEERN COCc1csc(C(=O)N[C@H](C)C#N)c1 ZINC000596969312 348637516 /nfs/dbraw/zinc/63/75/16/348637516.db2.gz YRSVXUHKVCOTKP-SSDOTTSWSA-N 0 0 224.285 1.536 10 30 BDEERN CC#CCOc1cc(OCC#CCC)ncn1 ZINC000038875202 348722496 /nfs/dbraw/zinc/72/24/96/348722496.db2.gz IVTYCMDWFUAYQJ-UHFFFAOYSA-N 0 0 230.267 1.671 10 30 BDEERN Cc1nccnc1CN[C@H]1CCCC[C@@H]1C#N ZINC000598672507 349019671 /nfs/dbraw/zinc/01/96/71/349019671.db2.gz ABBGURMMRFLMRA-NEPJUHHUSA-N 0 0 230.315 1.957 10 30 BDEERN Cc1cc(N2CC=CCN2)c(C#N)cn1 ZINC000599112968 349099221 /nfs/dbraw/zinc/09/92/21/349099221.db2.gz ULSGCHAUHWKPDJ-UHFFFAOYSA-N 0 0 200.245 1.143 10 30 BDEERN Cc1nc(N2CC=CCN2)c(Cl)cc1C#N ZINC000599113086 349099362 /nfs/dbraw/zinc/09/93/62/349099362.db2.gz ZOBVAJPYQRPSRF-UHFFFAOYSA-N 0 0 234.690 1.796 10 30 BDEERN COC1CC(C(=O)N[C@H]2CCC[C@@H]2C#N)C1 ZINC000599630295 349236288 /nfs/dbraw/zinc/23/62/88/349236288.db2.gz QLJFIXXTNVMSIJ-SFXRXQKFSA-N 0 0 222.288 1.220 10 30 BDEERN C[C@@H]1c2ccccc2O[C@@H]1C(=O)NC1(C#N)CC1 ZINC000160947535 349342580 /nfs/dbraw/zinc/34/25/80/349342580.db2.gz DXNQSIQUSRELLR-SKDRFNHKSA-N 0 0 242.278 1.723 10 30 BDEERN Cc1cc(C)c([N+](=O)[O-])cc1/C(N)=N/O ZINC000217881306 350075974 /nfs/dbraw/zinc/07/59/74/350075974.db2.gz FMGBJSPDGYFYCP-UHFFFAOYSA-N 0 0 209.205 1.306 10 30 BDEERN CCOC(=O)[C@H]1c2cc(C#N)ccc2NC1=O ZINC000725255449 538052021 /nfs/dbraw/zinc/05/20/21/538052021.db2.gz BNINUBODTUQBIH-JTQLQIEISA-N 0 0 230.223 1.157 10 30 BDEERN CCOC(=O)[C@@H]1c2ccc(C#N)cc2NC1=O ZINC000725255625 538052902 /nfs/dbraw/zinc/05/29/02/538052902.db2.gz GICWNZNFSSSLSS-SNVBAGLBSA-N 0 0 230.223 1.157 10 30 BDEERN Cc1nc2ccccc2n1CC[C@H](N)C#N ZINC000062439953 180102629 /nfs/dbraw/zinc/10/26/29/180102629.db2.gz NRKGGQGSIDFWQH-JTQLQIEISA-N 0 0 214.272 1.586 10 30 BDEERN CCc1csc(COS(C)(=O)=O)n1 ZINC000220841630 350188100 /nfs/dbraw/zinc/18/81/00/350188100.db2.gz CKDSZCBSKPTFEX-UHFFFAOYSA-N 0 0 221.303 1.182 10 30 BDEERN CC(C)CCS(=O)(=O)N[C@H]1CCC[C@H]1C#N ZINC000111657769 350189079 /nfs/dbraw/zinc/18/90/79/350189079.db2.gz BGUKRINKZBVGKJ-QWRGUYRKSA-N 0 0 244.360 1.644 10 30 BDEERN Cc1cnc(N[C@@H]2CCC[C@@H]2C#N)nc1 ZINC000309209983 350191457 /nfs/dbraw/zinc/19/14/57/350191457.db2.gz SQATZAPAVLQUPM-NXEZZACHSA-N 0 0 202.261 1.889 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)CC#N ZINC000408396203 191091293 /nfs/dbraw/zinc/09/12/93/191091293.db2.gz PEYXEYOZAWTIHB-SRVKXCTJSA-N 0 0 238.331 1.808 10 30 BDEERN C=CCOC(=O)c1cc(N)ccc1OC ZINC000039087029 350285490 /nfs/dbraw/zinc/28/54/90/350285490.db2.gz PGHZKHXFCDZGDY-UHFFFAOYSA-N 0 0 207.229 1.620 10 30 BDEERN Cc1nccn1Cc1cccc(/C(N)=N/O)c1 ZINC000019514654 180270050 /nfs/dbraw/zinc/27/00/50/180270050.db2.gz QQURAOYKXMSQHX-UHFFFAOYSA-N 0 0 230.271 1.334 10 30 BDEERN Cc1ncn(Cc2ccc(/C(N)=N/O)cc2)c1C ZINC000051927115 180288275 /nfs/dbraw/zinc/28/82/75/180288275.db2.gz OPJBCWXCHJGAIA-UHFFFAOYSA-N 0 0 244.298 1.643 10 30 BDEERN C[C@H]1CC[C@H](NC(=O)C#CBr)CO1 ZINC000401332321 350320072 /nfs/dbraw/zinc/32/00/72/350320072.db2.gz CXBPOELBZSZPHL-YUMQZZPRSA-N 0 0 246.104 1.026 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NC1CC1 ZINC000035611626 180349262 /nfs/dbraw/zinc/34/92/62/180349262.db2.gz RWZMXARXTWWAOO-JTQLQIEISA-N 0 0 204.277 1.354 10 30 BDEERN Cc1nn(C)c(N(C)Cc2ccccn2)c1C#N ZINC000104304610 180353850 /nfs/dbraw/zinc/35/38/50/180353850.db2.gz QPUGKNDTYOQLKP-UHFFFAOYSA-N 0 0 241.298 1.632 10 30 BDEERN Cc1nn(C)c(N[C@H](C)[C@H]2CCCO2)c1C#N ZINC000111727852 180360420 /nfs/dbraw/zinc/36/04/20/180360420.db2.gz MAQOINIJTHOCAP-MWLCHTKSSA-N 0 0 234.303 1.580 10 30 BDEERN Cc1nn(C)c(N2CCO[C@@H]3CCC[C@@H]32)c1C#N ZINC000104321988 180357418 /nfs/dbraw/zinc/35/74/18/180357418.db2.gz JLUFBLMCQWJSFU-NWDGAFQWSA-N 0 0 246.314 1.358 10 30 BDEERN Cc1nn(C)c(NCc2cccc(N)c2)c1C#N ZINC000104317825 180359071 /nfs/dbraw/zinc/35/90/71/180359071.db2.gz MLQVPRWIXOPIEG-UHFFFAOYSA-N 0 0 241.298 1.795 10 30 BDEERN Cc1nn(C)c(Nc2ccc(C#N)cc2)c1N ZINC000036749193 180359904 /nfs/dbraw/zinc/35/99/04/180359904.db2.gz MFIRBVTXVGWHRW-UHFFFAOYSA-N 0 0 227.271 1.926 10 30 BDEERN Cc1nn(C)c(Nc2cccc(C#N)c2)c1N ZINC000036749186 180360719 /nfs/dbraw/zinc/36/07/19/180360719.db2.gz VSIQATHZTJEAOG-UHFFFAOYSA-N 0 0 227.271 1.926 10 30 BDEERN Cc1nnc(C)n1/N=C/c1ccc(F)cc1 ZINC000000046718 180399345 /nfs/dbraw/zinc/39/93/45/180399345.db2.gz IUMBIJDXPDSNNO-NTUHNPAUSA-N 0 0 218.235 1.916 10 30 BDEERN CS(=O)(=O)c1ccc(OCCC=O)cc1 ZINC000062544144 350544234 /nfs/dbraw/zinc/54/42/34/350544234.db2.gz CTLUGLHYIPXJGO-UHFFFAOYSA-N 0 0 228.269 1.058 10 30 BDEERN CCCCCC(=O)N[C@H]1CCC[C@H]1/C(N)=N/O ZINC000061887390 168640873 /nfs/dbraw/zinc/64/08/73/168640873.db2.gz NYQHUERIYLDBNI-ZJUUUORDSA-N 0 0 241.335 1.598 10 30 BDEERN COC(=O)c1ccnc(C#CC2CC2)c1 ZINC000231565512 350630519 /nfs/dbraw/zinc/63/05/19/350630519.db2.gz FCJSMQQKUUAOCA-UHFFFAOYSA-N 0 0 201.225 1.630 10 30 BDEERN C[N@@H+]1CCOC[C@@H](c2ccc(C#N)cc2)C1 ZINC000616598105 350654911 /nfs/dbraw/zinc/65/49/11/350654911.db2.gz OMZFJAPXOJWJEU-ZDUSSCGKSA-N 0 0 216.284 1.604 10 30 BDEERN C/C(=N/N=C1\NC(=O)CS1)c1ccccc1 ZINC000005561957 191122923 /nfs/dbraw/zinc/12/29/23/191122923.db2.gz FRESUAXYVQVOGJ-JYRVWZFOSA-N 0 0 233.296 1.630 10 30 BDEERN C[C@]1(c2noc(CC#N)n2)CCCS1 ZINC000306682708 350839345 /nfs/dbraw/zinc/83/93/45/350839345.db2.gz SIMWUVAZBYUSOP-SECBINFHSA-N 0 0 209.274 1.878 10 30 BDEERN C[C@H]1C[C@H]1NS(=O)(=O)c1ccc(C#N)s1 ZINC000230339419 350899450 /nfs/dbraw/zinc/89/94/50/350899450.db2.gz RJYFRTKVBGVHOI-POYBYMJQSA-N 0 0 242.325 1.306 10 30 BDEERN CO[C@H]1CCC[C@@H]1C1(C=O)CCOCC1 ZINC000306721222 350888793 /nfs/dbraw/zinc/88/87/93/350888793.db2.gz DJVXXBYKJBWHNU-QWRGUYRKSA-N 0 0 212.289 1.797 10 30 BDEERN CC(C)[C@H](C#N)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000343635802 350980417 /nfs/dbraw/zinc/98/04/17/350980417.db2.gz AMPBATPLJDFZAH-AXFHLTTASA-N 0 0 224.304 1.466 10 30 BDEERN C=C(C)[C@@H](O)c1ncncc1Br ZINC000306763404 350993977 /nfs/dbraw/zinc/99/39/77/350993977.db2.gz JDHYGSUAOHKCRP-MRVPVSSYSA-N 0 0 229.077 1.849 10 30 BDEERN N#CC1(NCc2ccccc2)CSC1 ZINC000306767054 350996509 /nfs/dbraw/zinc/99/65/09/350996509.db2.gz CEFQTNXMYNPCPE-UHFFFAOYSA-N 0 0 204.298 1.785 10 30 BDEERN O=CCOC(=O)c1ccccc1Br ZINC000222804086 351024215 /nfs/dbraw/zinc/02/42/15/351024215.db2.gz VYRRSTPYRNDVNX-UHFFFAOYSA-N 0 0 243.056 1.805 10 30 BDEERN C[C@@H](C#N)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000336714630 351104250 /nfs/dbraw/zinc/10/42/50/351104250.db2.gz PFACNASKCXMAGY-GXSJLCMTSA-N 0 0 232.287 1.243 10 30 BDEERN CN1CCOC[C@H]1c1ccc(C#N)cc1 ZINC000616641099 351146863 /nfs/dbraw/zinc/14/68/63/351146863.db2.gz ACNBYGFXFGJDHH-LBPRGKRZSA-N 0 0 202.257 1.561 10 30 BDEERN CC(=O)N1CCCOC[C@H]1c1ccccc1C#N ZINC000616647289 351165023 /nfs/dbraw/zinc/16/50/23/351165023.db2.gz DIOLCKQBYSJPRH-AWEZNQCLSA-N 0 0 244.294 1.868 10 30 BDEERN CC(=O)N1CCOC[C@@H]1c1ccc(C#N)cc1 ZINC000616639764 351143335 /nfs/dbraw/zinc/14/33/35/351143335.db2.gz PUAKPBCNGGCSQF-CYBMUJFWSA-N 0 0 230.267 1.478 10 30 BDEERN CCNC(=NN)c1ccncc1Br ZINC000306883241 351287221 /nfs/dbraw/zinc/28/72/21/351287221.db2.gz ORNOXRCJYWVTEA-UHFFFAOYSA-N 0 0 243.108 1.074 10 30 BDEERN O=C(C1=CCCO1)[C@H]1CSCCS1 ZINC000168103553 351295397 /nfs/dbraw/zinc/29/53/97/351295397.db2.gz USAKDMZBCUBQKR-MRVPVSSYSA-N 0 0 216.327 1.708 10 30 BDEERN C[C@H]1CCC[C@@H]1CNC(=O)C#CBr ZINC000306904543 351320816 /nfs/dbraw/zinc/32/08/16/351320816.db2.gz KANJESPHKOAKAC-DTWKUNHWSA-N 0 0 244.132 1.895 10 30 BDEERN C#C[C@H](NN)c1ccccc1Br ZINC000168263211 351361009 /nfs/dbraw/zinc/36/10/09/351361009.db2.gz PGGFRHSWYQQKGB-VIFPVBQESA-N 0 0 225.089 1.587 10 30 BDEERN C[C@H](C#N)C(=O)c1cnn2ccncc12 ZINC000231902734 351452131 /nfs/dbraw/zinc/45/21/31/351452131.db2.gz KMUFGIMVRYZTTI-SSDOTTSWSA-N 0 0 200.201 1.072 10 30 BDEERN CC1(C)C[C@@H](Nc2nccc(C#N)n2)CCO1 ZINC000231904701 351457130 /nfs/dbraw/zinc/45/71/30/351457130.db2.gz UWDXHWCIYXMZGS-VIFPVBQESA-N 0 0 232.287 1.718 10 30 BDEERN C[C@H]1CC[C@H](CNC(=O)C#CBr)O1 ZINC000307164981 351528772 /nfs/dbraw/zinc/52/87/72/351528772.db2.gz KLIKMZMHVVODMJ-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN CC[C@H](C)CNC(=O)C#CBr ZINC000307163951 351529677 /nfs/dbraw/zinc/52/96/77/351529677.db2.gz JEKPXBXXYWRAFD-ZETCQYMHSA-N 0 0 218.094 1.505 10 30 BDEERN CC(C)[C@@H]1C[C@@]2(CC[C@H](C=O)O2)CCO1 ZINC000307188098 351589878 /nfs/dbraw/zinc/58/98/78/351589878.db2.gz QVJGRYAFHXCKJI-GRYCIOLGSA-N 0 0 212.289 1.938 10 30 BDEERN CC[C@@H](C)[C@H](COS(C)(=O)=O)OC ZINC000307254083 351788705 /nfs/dbraw/zinc/78/87/05/351788705.db2.gz WUMIAXIYHSMHRU-SFYZADRCSA-N 0 0 210.295 1.024 10 30 BDEERN C#CC[C@H](C)NC(=O)C1CC(F)(F)C1 ZINC000307254095 351788844 /nfs/dbraw/zinc/78/88/44/351788844.db2.gz WVUXNWZSCBTYFK-ZETCQYMHSA-N 0 0 201.216 1.560 10 30 BDEERN CC/N=C(/NN)c1cscc1Br ZINC000404781825 352432121 /nfs/dbraw/zinc/43/21/21/352432121.db2.gz COMWQZXHGJTIME-UHFFFAOYSA-N 0 0 248.149 1.740 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000044822901 352435449 /nfs/dbraw/zinc/43/54/49/352435449.db2.gz WOBKDSNXALJKPR-BBBLOLIVSA-N 0 0 210.277 1.220 10 30 BDEERN Cn1ccnc1Oc1ccc(N)cc1C#N ZINC000050606743 180752191 /nfs/dbraw/zinc/75/21/91/180752191.db2.gz YEIVUJDSXJCISN-UHFFFAOYSA-N 0 0 214.228 1.666 10 30 BDEERN CCC[S@@](=O)N1CCCC[C@H]1C#N ZINC000307421082 352590605 /nfs/dbraw/zinc/59/06/05/352590605.db2.gz HRTFTDHQGDIEIZ-TVQRCGJNSA-N 0 0 200.307 1.438 10 30 BDEERN N#CCSc1nnc(Cc2ccccn2)o1 ZINC000006080306 187758731 /nfs/dbraw/zinc/75/87/31/187758731.db2.gz BBHBVCBFGRMPAA-UHFFFAOYSA-N 0 0 232.268 1.671 10 30 BDEERN CCC[C@H]1C[C@@H]1NC(=O)C#CBr ZINC000307539859 352644210 /nfs/dbraw/zinc/64/42/10/352644210.db2.gz QPCYRHXIWBVIAU-YUMQZZPRSA-N 0 0 230.105 1.647 10 30 BDEERN N#CCCCn1cnc2ccc(N)cc2c1=O ZINC000035328516 187767314 /nfs/dbraw/zinc/76/73/14/187767314.db2.gz YWZDBABTQVYKPJ-UHFFFAOYSA-N 0 0 228.255 1.282 10 30 BDEERN N#Cc1ccccc1C(=O)N1CCCC1 ZINC000082270507 187775967 /nfs/dbraw/zinc/77/59/67/187775967.db2.gz ZVSAYJJLIAZTNG-UHFFFAOYSA-N 0 0 200.241 1.794 10 30 BDEERN Cn1cc(C#N)c(=O)c2cc(F)cc(F)c21 ZINC000072237084 187788113 /nfs/dbraw/zinc/78/81/13/187788113.db2.gz LJEIRDJODZPRNA-UHFFFAOYSA-N 0 0 220.178 1.688 10 30 BDEERN CCCCCC[C@H](C)NC(=O)C(=O)NCC#N ZINC000049223394 168678319 /nfs/dbraw/zinc/67/83/19/168678319.db2.gz QHIFHYZKVBESKT-JTQLQIEISA-N 0 0 239.319 1.101 10 30 BDEERN C[C@@H](N/C(N)=N/O)c1ccc(Cl)s1 ZINC000052834158 353109178 /nfs/dbraw/zinc/10/91/78/353109178.db2.gz VOXVLPVMAYVNOI-SCSAIBSYSA-N 0 0 219.697 1.756 10 30 BDEERN CC#CCNc1nc(Cl)nnc1Cl ZINC000229322838 353120623 /nfs/dbraw/zinc/12/06/23/353120623.db2.gz CDNIBZAZSCNGLI-UHFFFAOYSA-N 0 0 217.059 1.614 10 30 BDEERN NN=Cc1ccc(Br)cc1F ZINC000307885256 353156106 /nfs/dbraw/zinc/15/61/06/353156106.db2.gz WVVKOQISTUPLDH-UHFFFAOYSA-N 0 0 217.041 1.881 10 30 BDEERN Cc1c(N)ccc(=O)n1CCCCC#N ZINC000309130124 538110522 /nfs/dbraw/zinc/11/05/22/538110522.db2.gz XPHGCWDSDDLQQH-UHFFFAOYSA-N 0 0 205.261 1.433 10 30 BDEERN C=CCCC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000225667063 363208535 /nfs/dbraw/zinc/20/85/35/363208535.db2.gz HFNWQJBQXSNPAK-WDEREUQCSA-N 0 0 211.305 1.620 10 30 BDEERN CCCn1nncc1C1=CC(=O)CCC1 ZINC000128840855 353305128 /nfs/dbraw/zinc/30/51/28/353305128.db2.gz HUJIMDLLSVUYAG-UHFFFAOYSA-N 0 0 205.261 1.825 10 30 BDEERN CC(C)[C@H](S)C(=O)N1CCOC[C@@H]1C ZINC000232779907 353393350 /nfs/dbraw/zinc/39/33/50/353393350.db2.gz RGPRUEWISMDHNS-IUCAKERBSA-N 0 0 217.334 1.188 10 30 BDEERN CCC1(C(=O)N2CCN(C)[C@@H](C#N)C2)CCCC1 ZINC000336060505 535230995 /nfs/dbraw/zinc/23/09/95/535230995.db2.gz YXJSNGYTMMPBIR-LBPRGKRZSA-N 0 0 249.358 1.623 10 30 BDEERN C=CCNC(=O)N(C)[C@H](C)c1cnn(C)c1 ZINC000182395963 353479714 /nfs/dbraw/zinc/47/97/14/353479714.db2.gz GWPHCWLSPOSYLC-SECBINFHSA-N 0 0 222.292 1.309 10 30 BDEERN CC#CCNC(=O)N[C@H](C)c1ccc(C)o1 ZINC000135096704 353528161 /nfs/dbraw/zinc/52/81/61/353528161.db2.gz GDKGMLKWILUNFW-SNVBAGLBSA-N 0 0 220.272 1.972 10 30 BDEERN OC[C@H](O)CSCC#Cc1ccc(F)cc1 ZINC000135310363 353539878 /nfs/dbraw/zinc/53/98/78/353539878.db2.gz BAHCBSKEILHTKZ-LBPRGKRZSA-N 0 0 240.299 1.264 10 30 BDEERN N#Cc1ccc(S(=O)(=O)[N-][N+]#N)s1 ZINC000230366836 353495857 /nfs/dbraw/zinc/49/58/57/353495857.db2.gz VILYTZAQXAWVDK-UHFFFAOYSA-N 0 0 214.231 1.619 10 30 BDEERN N#Cc1ccc(-c2noc(CN)n2)cc1 ZINC000073640845 188470304 /nfs/dbraw/zinc/47/03/04/188470304.db2.gz WZMLHDWVHRDFIL-UHFFFAOYSA-N 0 0 200.201 1.067 10 30 BDEERN COc1ccc(C[C@](C)(C#N)NCCO)cc1 ZINC000071169699 188487855 /nfs/dbraw/zinc/48/78/55/188487855.db2.gz YISODOLZOXMRKX-CYBMUJFWSA-N 0 0 234.299 1.102 10 30 BDEERN C=CC(=O)[C@@H](C(=O)OC)c1cccc2nonc21 ZINC000095935082 188500563 /nfs/dbraw/zinc/50/05/63/188500563.db2.gz RICXKBLSZGYNQO-JTQLQIEISA-N 0 0 246.222 1.235 10 30 BDEERN N#Cc1cncc(OC2CC2)c1[N+](=O)[O-] ZINC000095736390 188500856 /nfs/dbraw/zinc/50/08/56/188500856.db2.gz STYHQZXOTKRUBB-UHFFFAOYSA-N 0 0 205.173 1.403 10 30 BDEERN N#CCOC(=O)c1cc(N)c(F)cc1F ZINC000041042453 188504029 /nfs/dbraw/zinc/50/40/29/188504029.db2.gz UUVSBDWWJQWLJB-UHFFFAOYSA-N 0 0 212.155 1.227 10 30 BDEERN CCNC(=NN)c1ccoc1Br ZINC000233640681 353836382 /nfs/dbraw/zinc/83/63/82/353836382.db2.gz ZXBPIWMUTWBDLX-UHFFFAOYSA-N 0 0 232.081 1.272 10 30 BDEERN N#CN=CNc1cccc(-c2c[nH]cn2)c1 ZINC000027302721 181025893 /nfs/dbraw/zinc/02/58/93/181025893.db2.gz XLMBSFCAWMVQRC-UHFFFAOYSA-N 0 0 211.228 1.998 10 30 BDEERN N#CNC(=N)CCSCc1csc(N)n1 ZINC000027985328 181026353 /nfs/dbraw/zinc/02/63/53/181026353.db2.gz CQAAHQLORHQTHL-UHFFFAOYSA-N 0 0 241.345 1.187 10 30 BDEERN N#CC(F)(F)C(F)(F)C(F)(F)C#N ZINC000001847480 181027480 /nfs/dbraw/zinc/02/74/80/181027480.db2.gz YDLOFKOZJGMQBZ-UHFFFAOYSA-N 0 0 202.057 1.939 10 30 BDEERN N#CC1(c2ccc3c(c2)OCO3)CCOCC1 ZINC000034940495 181031657 /nfs/dbraw/zinc/03/16/57/181031657.db2.gz LRZMKHLEJPOSFW-UHFFFAOYSA-N 0 0 231.251 1.987 10 30 BDEERN N#CC1(N2CCC3(CC2)OCCO3)CCCC1 ZINC000020178867 181029933 /nfs/dbraw/zinc/02/99/33/181029933.db2.gz QBHDQKWFENKTNI-UHFFFAOYSA-N 0 0 236.315 1.662 10 30 BDEERN N#CCCn1ncc(Cl)c(Cl)c1=O ZINC000005239620 181039873 /nfs/dbraw/zinc/03/98/73/181039873.db2.gz DNHNKXMDLJRGHR-UHFFFAOYSA-N 0 0 218.043 1.464 10 30 BDEERN N#CCCN(C(=O)c1ccc(N)cc1)C1CC1 ZINC000038099450 181037170 /nfs/dbraw/zinc/03/71/70/181037170.db2.gz ZRJIOBJSGIEXNP-UHFFFAOYSA-N 0 0 229.283 1.787 10 30 BDEERN N#CC[C@@H](c1ccccc1)N1CC[C@H](CO)C1 ZINC000055019879 181045293 /nfs/dbraw/zinc/04/52/93/181045293.db2.gz NUGXMPCPQLILCS-JSGCOSHPSA-N 0 0 230.311 1.956 10 30 BDEERN N#CCN(CC#N)c1c(F)cc(N)cc1F ZINC000038039835 181040529 /nfs/dbraw/zinc/04/05/29/181040529.db2.gz VJLZOINNEQEPLY-UHFFFAOYSA-N 0 0 222.198 1.401 10 30 BDEERN N#CCc1noc(Cc2ccsc2)n1 ZINC000073641444 181050344 /nfs/dbraw/zinc/05/03/44/181050344.db2.gz PFGUHOQQAXOZGC-UHFFFAOYSA-N 0 0 205.242 1.788 10 30 BDEERN N#C[C@@H]([C@H]1CCCOC1)N1CCCCC1 ZINC000111322409 181057246 /nfs/dbraw/zinc/05/72/46/181057246.db2.gz HPVMVASJDXSMCH-RYUDHWBXSA-N 0 0 208.305 1.791 10 30 BDEERN N#C[C@@H](N)CCn1cnc2ccccc21 ZINC000062440141 181055517 /nfs/dbraw/zinc/05/55/17/181055517.db2.gz JPQDPVUOZOGYDP-VIFPVBQESA-N 0 0 200.245 1.277 10 30 BDEERN N#C[C@@H](N)CN1CC[C@@H](c2ccccc2)C1 ZINC000050601009 181055865 /nfs/dbraw/zinc/05/58/65/181055865.db2.gz JEJBVHSFIUQLCT-CHWSQXEVSA-N 0 0 215.300 1.327 10 30 BDEERN N#C[C@@H](N)COc1cccc2cccnc21 ZINC000019665991 181056589 /nfs/dbraw/zinc/05/65/89/181056589.db2.gz HERTWVSYDSNRHV-SNVBAGLBSA-N 0 0 213.240 1.464 10 30 BDEERN N#C[C@H](NC[C@@H]1CCCO1)c1cccnc1 ZINC000037940133 181066309 /nfs/dbraw/zinc/06/63/09/181066309.db2.gz JUCLLWPJASUEIK-RYUDHWBXSA-N 0 0 217.272 1.415 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccncc1 ZINC000061889226 181060137 /nfs/dbraw/zinc/06/01/37/181060137.db2.gz HIZVSJMGXLNJDZ-QWRGUYRKSA-N 0 0 215.256 1.504 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1N(CC(N)=O)C1CCCC1 ZINC000042428835 181067369 /nfs/dbraw/zinc/06/73/69/181067369.db2.gz IMSUECWXULXNDV-YPMHNXCESA-N 0 0 249.358 1.799 10 30 BDEERN N#C[C@H]1CCCC[C@H]1N1CCCC[C@@H]1C(N)=O ZINC000042404912 181069115 /nfs/dbraw/zinc/06/91/15/181069115.db2.gz TXFBIMHKOAGCHI-IJLUTSLNSA-N 0 0 235.331 1.409 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NCc1ccncn1 ZINC000061892595 181069208 /nfs/dbraw/zinc/06/92/08/181069208.db2.gz PAERYZNKDADVTQ-KOLCDFICSA-N 0 0 202.261 1.258 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CCOCC1 ZINC000061888557 181069334 /nfs/dbraw/zinc/06/93/34/181069334.db2.gz UTHSMPLFVSFEOH-MNOVXSKESA-N 0 0 222.288 1.221 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccncc1 ZINC000061889223 181070096 /nfs/dbraw/zinc/07/00/96/181070096.db2.gz HIZVSJMGXLNJDZ-GHMZBOCLSA-N 0 0 215.256 1.504 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1cc(F)ccc1N ZINC000061890556 181070136 /nfs/dbraw/zinc/07/01/36/181070136.db2.gz QJSABLWREFVXKX-PRHODGIISA-N 0 0 247.273 1.830 10 30 BDEERN N#C[C@](N)(Cn1cccn1)c1ccccc1 ZINC000045206882 181070847 /nfs/dbraw/zinc/07/08/47/181070847.db2.gz PYDJJDAHFDCEEN-LBPRGKRZSA-N 0 0 212.256 1.261 10 30 BDEERN CC#CCN1C(=O)C(=O)c2ccc(C)c(C)c21 ZINC000051663977 188578144 /nfs/dbraw/zinc/57/81/44/188578144.db2.gz YESKGBFQKHCQHM-UHFFFAOYSA-N 0 0 227.263 1.856 10 30 BDEERN N#Cc1cc(-c2nccs2)nc(N)n1 ZINC000114866437 181082165 /nfs/dbraw/zinc/08/21/65/181082165.db2.gz VWTBOBFTCJUDEE-UHFFFAOYSA-N 0 0 203.230 1.054 10 30 BDEERN N#Cc1c(N)sc2c1[nH]cnc2=S ZINC000216014979 181078576 /nfs/dbraw/zinc/07/85/76/181078576.db2.gz GURZSGPYRVEXQJ-UHFFFAOYSA-N 0 0 208.271 1.808 10 30 BDEERN N#Cc1ccc(-c2cc(CO)ccn2)nc1 ZINC000072204353 181094015 /nfs/dbraw/zinc/09/40/15/181094015.db2.gz WGHYIOUHYQOZIJ-UHFFFAOYSA-N 0 0 211.224 1.508 10 30 BDEERN N#Cc1cc(N)cnc1NC1CCOCC1 ZINC000037759180 181088929 /nfs/dbraw/zinc/08/89/29/181088929.db2.gz NRPZEHOCJUMDNR-UHFFFAOYSA-N 0 0 218.260 1.126 10 30 BDEERN N#Cc1cc(N)ccc1N1CCOC1=O ZINC000041049092 181088999 /nfs/dbraw/zinc/08/89/99/181088999.db2.gz HACNGODTMLXUIK-UHFFFAOYSA-N 0 0 203.201 1.097 10 30 BDEERN N#Cc1cc(N)c(N)c(C(F)(F)F)c1 ZINC000135955361 181089183 /nfs/dbraw/zinc/08/91/83/181089183.db2.gz ZKIFWZKDVRJGBA-UHFFFAOYSA-N 0 0 201.151 1.741 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)c1cccnc1 ZINC000036737855 181089702 /nfs/dbraw/zinc/08/97/02/181089702.db2.gz XLFFDPMGYNLPLP-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1cc(Nc2ncc(N)cn2)ccc1F ZINC000051636217 181091220 /nfs/dbraw/zinc/09/12/20/181091220.db2.gz VPYIWDAQFMYSEC-UHFFFAOYSA-N 0 0 229.218 1.813 10 30 BDEERN N#Cc1cc(OC[C@H]2CCCCO2)ccn1 ZINC000061815288 181092284 /nfs/dbraw/zinc/09/22/84/181092284.db2.gz XAKDTHHWBXYOGM-GFCCVEGCSA-N 0 0 218.256 1.901 10 30 BDEERN N#Cc1cc([N+](=O)[O-])cnc1-n1cccn1 ZINC000104302704 181092603 /nfs/dbraw/zinc/09/26/03/181092603.db2.gz WYPGACWAVSWNMZ-UHFFFAOYSA-N 0 0 215.172 1.047 10 30 BDEERN N#Cc1ccc(-n2c(N)nc3cccnc32)cc1 ZINC000075947967 181096238 /nfs/dbraw/zinc/09/62/38/181096238.db2.gz DKXFPVSEAOTNDM-UHFFFAOYSA-N 0 0 235.250 1.874 10 30 BDEERN N#Cc1ccc(NC[C@@H](O)C2CCCC2)nc1 ZINC000301284771 181122394 /nfs/dbraw/zinc/12/23/94/181122394.db2.gz MGRGJWZZGGCIPN-GFCCVEGCSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1ccc(Cl)cc1NCc1nc[nH]n1 ZINC000062785333 181112016 /nfs/dbraw/zinc/11/20/16/181112016.db2.gz VCGDLEOHOMJKOF-UHFFFAOYSA-N 0 0 233.662 1.942 10 30 BDEERN N#Cc1ccc(F)c(Cn2cncn2)c1 ZINC000019802497 181114664 /nfs/dbraw/zinc/11/46/64/181114664.db2.gz AEZYTIHCEWIOLZ-UHFFFAOYSA-N 0 0 202.192 1.337 10 30 BDEERN N#Cc1ccc(N2CC(n3cccn3)C2)cn1 ZINC000369470304 181115107 /nfs/dbraw/zinc/11/51/07/181115107.db2.gz PGFXFJCKWBOXFP-UHFFFAOYSA-N 0 0 225.255 1.211 10 30 BDEERN N#Cc1ccc(NC2CCC(O)CC2)nn1 ZINC000301828125 181119114 /nfs/dbraw/zinc/11/91/14/181119114.db2.gz GBEROYQDTLYIST-UHFFFAOYSA-N 0 0 218.260 1.064 10 30 BDEERN N#Cc1ccc(N[C@H]2CCC(=O)NC2)c(F)c1 ZINC000104417567 181125582 /nfs/dbraw/zinc/12/55/82/181125582.db2.gz NKTJBOMDXWFNMQ-VIFPVBQESA-N 0 0 233.246 1.388 10 30 BDEERN C=CCNC(=O)c1c[nH]c2cc(N)ccc21 ZINC000040308694 166392044 /nfs/dbraw/zinc/39/20/44/166392044.db2.gz MBZKTVZAGBFTMS-UHFFFAOYSA-N 0 0 215.256 1.666 10 30 BDEERN N#Cc1ccc(O[C@H]2CCCCNC2=O)cc1 ZINC000019814484 181129000 /nfs/dbraw/zinc/12/90/00/181129000.db2.gz LXVZKWMBHCMAMA-LBPRGKRZSA-N 0 0 230.267 1.606 10 30 BDEERN N#Cc1cccc(/C=C/C(=O)Nc2ncc[nH]2)c1 ZINC000104102945 181134968 /nfs/dbraw/zinc/13/49/68/181134968.db2.gz JKTFCXIMYSENGX-SNAWJCMRSA-N 0 0 238.250 1.933 10 30 BDEERN N#Cc1ccccc1Cn1cc(N)ccc1=O ZINC000019405334 181147025 /nfs/dbraw/zinc/14/70/25/181147025.db2.gz YKXSILZLJSPLQM-UHFFFAOYSA-N 0 0 225.251 1.350 10 30 BDEERN N#Cc1ccccc1NC(=O)[C@H]1CSCN1 ZINC000019801911 181147875 /nfs/dbraw/zinc/14/78/75/181147875.db2.gz ULTJCTRVSOEYML-SNVBAGLBSA-N 0 0 233.296 1.159 10 30 BDEERN N#Cc1ccccc1NC(=O)[C@@H]1CSCN1 ZINC000019801910 181148121 /nfs/dbraw/zinc/14/81/21/181148121.db2.gz ULTJCTRVSOEYML-JTQLQIEISA-N 0 0 233.296 1.159 10 30 BDEERN N#Cc1cccnc1NC[C@@H](O)C1CCCC1 ZINC000301303192 181152893 /nfs/dbraw/zinc/15/28/93/181152893.db2.gz WMQZQBOJMHYNBP-GFCCVEGCSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1cnc(N[C@H]2CCCCC[C@@H]2CO)cn1 ZINC000126928244 181163552 /nfs/dbraw/zinc/16/35/52/181163552.db2.gz MRQZXPNDLAJYFZ-PWSUYJOCSA-N 0 0 246.314 1.701 10 30 BDEERN N#Cc1cnc(N[C@@H]2CCC[C@@H]2O)c(Cl)c1 ZINC000265562551 181163666 /nfs/dbraw/zinc/16/36/66/181163666.db2.gz JVIABACQWKXIQO-ZJUUUORDSA-N 0 0 237.690 1.932 10 30 BDEERN CC(C)(C#N)CC(=O)N1CC[C@H](O)C(C)(C)C1 ZINC000335962371 134027159 /nfs/dbraw/zinc/02/71/59/134027159.db2.gz NNXFOTCKAISNOB-JTQLQIEISA-N 0 0 238.331 1.546 10 30 BDEERN N#Cc1nc(NC[C@H](O)C2CC2)ccc1[N+](=O)[O-] ZINC000236519183 181168411 /nfs/dbraw/zinc/16/84/11/181168411.db2.gz NZPGYSIOHDFTSA-JTQLQIEISA-N 0 0 248.242 1.044 10 30 BDEERN N#Cc1nccnc1N[C@@H]1CCCC[C@@H]1O ZINC000054378344 181175139 /nfs/dbraw/zinc/17/51/39/181175139.db2.gz LBQJBFCCXAHJII-SCZZXKLOSA-N 0 0 218.260 1.064 10 30 BDEERN N/C(=N\O)c1ccccc1Sc1ncccn1 ZINC000020077124 181181005 /nfs/dbraw/zinc/18/10/05/181181005.db2.gz SAQISFQWDBKSDA-UHFFFAOYSA-N 0 0 246.295 1.722 10 30 BDEERN N/C(=N\O)c1ccnc(Sc2ncccn2)c1 ZINC000019870266 181180792 /nfs/dbraw/zinc/18/07/92/181180792.db2.gz OKUIBBNPEOQAMU-UHFFFAOYSA-N 0 0 247.283 1.117 10 30 BDEERN N/C(=N\O)c1ccc(OCc2cccnc2)cc1 ZINC000019488900 181180979 /nfs/dbraw/zinc/18/09/79/181180979.db2.gz YMUFVUPCVBRWGE-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(CO[C@H]1CCCc2ccccc21)=N\O ZINC000019475620 181184322 /nfs/dbraw/zinc/18/43/22/181184322.db2.gz IMYOONLJXQDOQF-NSHDSACASA-N 0 0 220.272 1.827 10 30 BDEERN N/C(CCCOCc1ccccc1)=N\O ZINC000019515081 181182080 /nfs/dbraw/zinc/18/20/80/181182080.db2.gz CQQUJOTWIQILAO-UHFFFAOYSA-N 0 0 208.261 1.730 10 30 BDEERN N/C(CCN1CCc2ccccc21)=N\O ZINC000019508740 181182650 /nfs/dbraw/zinc/18/26/50/181182650.db2.gz KQBOQOOLCGBGLD-UHFFFAOYSA-N 0 0 205.261 1.186 10 30 BDEERN N/C(CCN(CC(F)F)c1ccccc1)=N\O ZINC000037756053 181182727 /nfs/dbraw/zinc/18/27/27/181182727.db2.gz VOHIDKQDUPIJTG-UHFFFAOYSA-N 0 0 243.257 1.895 10 30 BDEERN N/C(CCOc1ccc(Cl)cc1)=N\O ZINC000019475711 181182819 /nfs/dbraw/zinc/18/28/19/181182819.db2.gz VTSVOTKPENRINN-UHFFFAOYSA-N 0 0 214.652 1.855 10 30 BDEERN N/C(CCCn1cnc2ccccc21)=N\O ZINC000019431399 181182930 /nfs/dbraw/zinc/18/29/30/181182930.db2.gz FZALNAUOWLTHOK-UHFFFAOYSA-N 0 0 218.260 1.563 10 30 BDEERN N/C(COc1ccc(F)cc1Cl)=N\O ZINC000037855054 181183418 /nfs/dbraw/zinc/18/34/18/181183418.db2.gz KIVCNSQRUVMECG-UHFFFAOYSA-N 0 0 218.615 1.604 10 30 BDEERN C(C#Cc1ccncc1)#Cc1ccncc1 ZINC000005332425 355356970 /nfs/dbraw/zinc/35/69/70/355356970.db2.gz BKRBETINLDNENR-UHFFFAOYSA-N 0 0 204.232 1.880 10 30 BDEERN CCCCN(C)C(=O)c1ccc(C#CCO)cn1 ZINC000061860794 168765699 /nfs/dbraw/zinc/76/56/99/168765699.db2.gz LQGLLKNRYUBHRP-UHFFFAOYSA-N 0 0 246.310 1.298 10 30 BDEERN C[C@@H]1CCN(S(=O)(=O)CCC#N)C[C@H]1C ZINC000336274401 134141801 /nfs/dbraw/zinc/14/18/01/134141801.db2.gz NUIVJEDAUKHDSF-NXEZZACHSA-N 0 0 230.333 1.208 10 30 BDEERN CC1(C)CN(S(=O)(=O)CCC#N)CCS1 ZINC000336272224 134141934 /nfs/dbraw/zinc/14/19/34/134141934.db2.gz AVRYXVYYLOMJMM-UHFFFAOYSA-N 0 0 248.373 1.057 10 30 BDEERN Cc1oc(C)c(C(=O)N[C@H](C)C#N)c1C ZINC000088218591 356616119 /nfs/dbraw/zinc/61/61/19/356616119.db2.gz HSZSYRIJIKFWOW-ZCFIWIBFSA-N 0 0 206.245 1.847 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H](C=O)C2(CC2)C1 ZINC000675050714 538472879 /nfs/dbraw/zinc/47/28/79/538472879.db2.gz JYMNJYSFLRQUPF-VIFPVBQESA-N 0 0 225.288 1.832 10 30 BDEERN C#Cc1ccccc1NC(=O)C(=O)OCC ZINC000675078434 538515079 /nfs/dbraw/zinc/51/50/79/538515079.db2.gz FYUSBCREWDOATG-UHFFFAOYSA-N 0 0 217.224 1.170 10 30 BDEERN CC(C)(C)OC(=O)C#Cc1cccc(N)c1 ZINC000675078677 538516705 /nfs/dbraw/zinc/51/67/05/538516705.db2.gz RGWYTDVCPAZQNP-UHFFFAOYSA-N 0 0 217.268 1.962 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]12CCO[C@@H](C)C2 ZINC000220854154 538548067 /nfs/dbraw/zinc/54/80/67/538548067.db2.gz BJZLJDDORURYOO-DLOVCJGASA-N 0 0 228.288 1.522 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]12CCCOCC2 ZINC000086166086 538551703 /nfs/dbraw/zinc/55/17/03/538551703.db2.gz YZDUQRBYWVIJAH-VXGBXAGGSA-N 0 0 228.288 1.668 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@@]12CCCOC2 ZINC000086166038 538551772 /nfs/dbraw/zinc/55/17/72/538551772.db2.gz MBKYYQASYPEVIM-MNOVXSKESA-N 0 0 214.261 1.278 10 30 BDEERN CCC[C@@H]1C[C@]2(CCO1)O[C@H]2C(=O)OCC ZINC000084324449 538530343 /nfs/dbraw/zinc/53/03/43/538530343.db2.gz DMBHPZBNUAHZFH-SCVCMEIPSA-N 0 0 228.288 1.666 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12COCC2(C)C ZINC000312974519 538571339 /nfs/dbraw/zinc/57/13/39/538571339.db2.gz PMEGNSSUYAXYDE-RYUDHWBXSA-N 0 0 228.288 1.524 10 30 BDEERN COC(=O)[C@@H]1O[C@@]12CCc1ccc(C)cc12 ZINC000129470005 538576492 /nfs/dbraw/zinc/57/64/92/538576492.db2.gz BXRNBXRWWGPPHW-WCQYABFASA-N 0 0 218.252 1.708 10 30 BDEERN CCOC(=O)[C@@]1(CC)O[C@@]1(COC)C(C)C ZINC000087500635 538567289 /nfs/dbraw/zinc/56/72/89/538567289.db2.gz CCAYCDDKOXAVDG-NEPJUHHUSA-N 0 0 230.304 1.770 10 30 BDEERN COC(=O)C#Cc1ccc(OC)cc1C ZINC000135336660 538617043 /nfs/dbraw/zinc/61/70/43/538617043.db2.gz SKLZPLXRDPDGBV-UHFFFAOYSA-N 0 0 204.225 1.528 10 30 BDEERN CC(=O)/C=C1/CCC[C@@H]1S(C)(=O)=O ZINC000160492793 357006871 /nfs/dbraw/zinc/00/68/71/357006871.db2.gz FCFCQUTYTWODAY-XZLDQRQTSA-N 0 0 202.275 1.099 10 30 BDEERN COC(=O)[C@@]1(C)O[C@@]1(C)c1ccc(F)cn1 ZINC000156529780 538786405 /nfs/dbraw/zinc/78/64/05/538786405.db2.gz FGGJDXQUVHBFJP-WDEREUQCSA-N 0 0 225.219 1.398 10 30 BDEERN C=CCn1c(Cc2cccs2)n[nH]c1=O ZINC000169515974 357268080 /nfs/dbraw/zinc/26/80/80/357268080.db2.gz RMVXXNCKPXYYSM-UHFFFAOYSA-N 0 0 221.285 1.410 10 30 BDEERN C=C(C)C(=O)N(C)C(=O)c1ccccc1 ZINC000219982747 357389838 /nfs/dbraw/zinc/38/98/38/357389838.db2.gz RCJCBECEFCKYNM-UHFFFAOYSA-N 0 0 203.241 1.861 10 30 BDEERN C=C(C)COCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000189438645 357642505 /nfs/dbraw/zinc/64/25/05/357642505.db2.gz WEWQNHGFLHALIO-NEPJUHHUSA-N 0 0 241.331 1.510 10 30 BDEERN C=CC[C@H](C)NC(=O)[C@@H]1CCCO[C@@H]1C ZINC000191880823 357801725 /nfs/dbraw/zinc/80/17/25/357801725.db2.gz FFNOXMHNMLSQIC-HBNTYKKESA-N 0 0 211.305 1.882 10 30 BDEERN C=CCN(CCOC)C(=O)[C@H]1CCCO[C@H]1C ZINC000191963536 357807169 /nfs/dbraw/zinc/80/71/69/357807169.db2.gz STVNFXVRDHYNPM-RYUDHWBXSA-N 0 0 241.331 1.463 10 30 BDEERN C#CCCCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000192188959 357826288 /nfs/dbraw/zinc/82/62/88/357826288.db2.gz PDRRQPDDICHSSO-QWHCGFSZSA-N 0 0 235.327 1.960 10 30 BDEERN CC(C)SCC(=O)N[C@H]1CCC[C@H]1C#N ZINC000610496568 357956029 /nfs/dbraw/zinc/95/60/29/357956029.db2.gz CYHANLOEKOPHQS-UWVGGRQHSA-N 0 0 226.345 1.936 10 30 BDEERN CC(C)SCC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000610496567 357956452 /nfs/dbraw/zinc/95/64/52/357956452.db2.gz CYHANLOEKOPHQS-NXEZZACHSA-N 0 0 226.345 1.936 10 30 BDEERN COC(=O)[C@H](C)Nc1ccc(C#N)cc1 ZINC000035661028 358016800 /nfs/dbraw/zinc/01/68/00/358016800.db2.gz IGHKAKINXSIIIN-QMMMGPOBSA-N 0 0 204.229 1.532 10 30 BDEERN C=CC[C@@H](C)[C@@H](C1CCC1)S(N)(=O)=O ZINC000584600625 358257057 /nfs/dbraw/zinc/25/70/57/358257057.db2.gz UDYWEMDXYMAQED-SCZZXKLOSA-N 0 0 217.334 1.656 10 30 BDEERN CCOC(=O)c1c(N)n(O)c2cc(C#N)ccc21 ZINC000584603345 358261990 /nfs/dbraw/zinc/26/19/90/358261990.db2.gz YRJLORYWTWQYRU-UHFFFAOYSA-N 0 0 245.238 1.509 10 30 BDEERN COC(=O)/C(=N/c1cnccn1)C(F)(F)F ZINC000584606797 358266630 /nfs/dbraw/zinc/26/66/30/358266630.db2.gz UVFIORWOTJEUKW-NSIKDUERSA-N 0 0 233.149 1.284 10 30 BDEERN CC1(C)c2cc(C#N)c(F)cc2NC1=O ZINC000584618987 358285458 /nfs/dbraw/zinc/28/54/58/358285458.db2.gz OJULIRMUMQMTGT-UHFFFAOYSA-N 0 0 204.204 1.927 10 30 BDEERN C#Cc1cc(OC)c(OC)cc1CCO ZINC000584621379 358288738 /nfs/dbraw/zinc/28/87/38/358288738.db2.gz ZVDIXZWCUBIYLV-UHFFFAOYSA-N 0 0 206.241 1.220 10 30 BDEERN CCCc1[nH]c(=O)c(C(=O)NCC#N)cc1CC ZINC000584631802 358314182 /nfs/dbraw/zinc/31/41/82/358314182.db2.gz AVCZFJWRAAEHPX-UHFFFAOYSA-N 0 0 247.298 1.555 10 30 BDEERN C#C[C@](CCC)(OC(C)=O)C1(C#N)COC1 ZINC000584631621 358314184 /nfs/dbraw/zinc/31/41/84/358314184.db2.gz DMYNFAFLSUZRLL-GFCCVEGCSA-N 0 0 221.256 1.262 10 30 BDEERN O/N=C/c1ccncc1Br ZINC000584631266 358282863 /nfs/dbraw/zinc/28/28/63/358282863.db2.gz JHXWJMMAABZMNH-YCRREMRBSA-N 0 0 201.023 1.652 10 30 BDEERN CCc1cc(C(=O)NCC#N)c(=O)[nH]c1CC ZINC000584633187 358316101 /nfs/dbraw/zinc/31/61/01/358316101.db2.gz YUKFXPOMTZXZMI-UHFFFAOYSA-N 0 0 233.271 1.165 10 30 BDEERN N#Cc1cnc(N)cc1OC[C@@H]1CCCCO1 ZINC000584632813 358316239 /nfs/dbraw/zinc/31/62/39/358316239.db2.gz KSSVMHOIPIKMKP-JTQLQIEISA-N 0 0 233.271 1.314 10 30 BDEERN CC(C)[C@]1(C#N)CCN(c2ccnc(N)c2)C1=O ZINC000584634035 358318368 /nfs/dbraw/zinc/31/83/68/358318368.db2.gz ZQTKKEQVXRGZBY-CYBMUJFWSA-N 0 0 244.298 1.397 10 30 BDEERN COc1cc2c[n+]([O-])ccc2cc1C#N ZINC000584639765 358325688 /nfs/dbraw/zinc/32/56/88/358325688.db2.gz MHKMPZMWIJTVHY-UHFFFAOYSA-N 0 0 200.197 1.353 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc(F)cn1 ZINC000131546178 358680341 /nfs/dbraw/zinc/68/03/41/358680341.db2.gz CULIRHMJBPXCSQ-WCBMZHEXSA-N 0 0 233.246 1.643 10 30 BDEERN N#CCNC(=O)C1(Br)CCCC1 ZINC000306179602 358992201 /nfs/dbraw/zinc/99/22/01/358992201.db2.gz HITUILGQVPMCCF-UHFFFAOYSA-N 0 0 231.093 1.334 10 30 BDEERN C#C[C@@H](NC(=O)C#CBr)C(C)C ZINC000306206228 359296431 /nfs/dbraw/zinc/29/64/31/359296431.db2.gz UOTKVAGAOTXGNU-MRVPVSSYSA-N 0 0 228.089 1.116 10 30 BDEERN CC[C@@H](S)C(=O)Nc1cncc(F)c1 ZINC000306213772 359317225 /nfs/dbraw/zinc/31/72/25/359317225.db2.gz XRWVHWSTRSJSHP-MRVPVSSYSA-N 0 0 214.265 1.868 10 30 BDEERN N#CC[C@@]1(O)CCO[C@H](C(F)(F)F)C1 ZINC000306245684 359429633 /nfs/dbraw/zinc/42/96/33/359429633.db2.gz UZKUKMPPMMJHIV-NKWVEPMBSA-N 0 0 209.167 1.372 10 30 BDEERN C[C@H](S)C(=O)N[C@H]1CCS[C@@H]1C ZINC000306239232 359396860 /nfs/dbraw/zinc/39/68/60/359396860.db2.gz MXRXQMHAPODQAR-XVMARJQXSA-N 0 0 205.348 1.315 10 30 BDEERN O=C(C#CBr)NCc1ccco1 ZINC000306287704 359519206 /nfs/dbraw/zinc/51/92/06/359519206.db2.gz LNJDDZCRAYZADX-UHFFFAOYSA-N 0 0 228.045 1.252 10 30 BDEERN C#CCNC1=NC(=O)[C@](C)(c2ccccc2)O1 ZINC000006032021 359663748 /nfs/dbraw/zinc/66/37/48/359663748.db2.gz NCQYYDFBEVBHEA-ZDUSSCGKSA-N 0 0 228.251 1.037 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C#CBr ZINC000306386950 359741739 /nfs/dbraw/zinc/74/17/39/359741739.db2.gz LSXUJUWQEFCNBP-HTQZYQBOSA-N 0 0 241.088 1.151 10 30 BDEERN C1C[C@@H](ON=C2CCSCC2)CO1 ZINC000306427860 359879717 /nfs/dbraw/zinc/87/97/17/359879717.db2.gz JRCVWISCTRZPKC-SECBINFHSA-N 0 0 201.291 1.675 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C[C@@H]1CCCO1 ZINC000087215669 359903109 /nfs/dbraw/zinc/90/31/09/359903109.db2.gz AYUCLTVYBQZWJD-DCAQKATOSA-N 0 0 222.288 1.364 10 30 BDEERN CCOC(=O)C#Cc1ccnc(CC)c1 ZINC000306486008 360162065 /nfs/dbraw/zinc/16/20/65/360162065.db2.gz VUSJWEZVMLCKHK-UHFFFAOYSA-N 0 0 203.241 1.559 10 30 BDEERN Cn1ncc(C[C@]2(C#N)CCCS2)n1 ZINC000306488325 360167561 /nfs/dbraw/zinc/16/75/61/360167561.db2.gz KERCLXDJUZAPJX-VIFPVBQESA-N 0 0 208.290 1.147 10 30 BDEERN C=C(C)[C@@H](O)c1cnn(C)c1Br ZINC000306603910 360532519 /nfs/dbraw/zinc/53/25/19/360532519.db2.gz YCFSQHQLTNZNAE-SSDOTTSWSA-N 0 0 231.093 1.792 10 30 BDEERN N#CCNc1cncc(Br)c1 ZINC000300780723 360503140 /nfs/dbraw/zinc/50/31/40/360503140.db2.gz USGGGHLJXCTFAC-UHFFFAOYSA-N 0 0 212.050 1.780 10 30 BDEERN CC(C)(C)OC(=O)N[C@@H]1C=CC[C@@H]1C=O ZINC000238099504 360557516 /nfs/dbraw/zinc/55/75/16/360557516.db2.gz DFWCPSQTLJYIBQ-RKDXNWHRSA-N 0 0 211.261 1.655 10 30 BDEERN CCOC(=O)c1cccc(OC)c1C#N ZINC000238266433 360769337 /nfs/dbraw/zinc/76/93/37/360769337.db2.gz WWLRAKMAUWADSC-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN COc1cc(OC(F)(F)F)cnc1C#N ZINC000238401992 360996778 /nfs/dbraw/zinc/99/67/78/360996778.db2.gz FIYXBLURMWCDRR-UHFFFAOYSA-N 0 0 218.134 1.860 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCCC(F)(F)CC1 ZINC000629368707 361015518 /nfs/dbraw/zinc/01/55/18/361015518.db2.gz RCWOHUZRGHXGBC-MRVPVSSYSA-N 0 0 219.231 1.747 10 30 BDEERN N#Cc1nc(C=O)ccc1OC(F)(F)F ZINC000238534012 361143089 /nfs/dbraw/zinc/14/30/89/361143089.db2.gz IMIPOZROPKRVFQ-UHFFFAOYSA-N 0 0 216.118 1.664 10 30 BDEERN N#Cc1c(F)nccc1Br ZINC000238598787 361162724 /nfs/dbraw/zinc/16/27/24/361162724.db2.gz JLNBAYVZPLFVQM-UHFFFAOYSA-N 0 0 200.998 1.855 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ncc1N ZINC000238598120 361162417 /nfs/dbraw/zinc/16/24/17/361162417.db2.gz XHUOGWLOAARRCE-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1ncc(N)cc1OC(F)(F)F ZINC000238575053 361157423 /nfs/dbraw/zinc/15/74/23/361157423.db2.gz YAPQIZSVTOBADP-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#CCc1nc(OC(F)(F)F)ccc1N ZINC000238610098 361163437 /nfs/dbraw/zinc/16/34/37/361163437.db2.gz NINKRZQPENIOAI-UHFFFAOYSA-N 0 0 217.150 1.628 10 30 BDEERN C[C@H](NC(=O)c1c[nH]c(C#N)c1)[C@H]1CCCO1 ZINC000181195697 366794713 /nfs/dbraw/zinc/79/47/13/366794713.db2.gz SANBREDKOHIRDJ-GZMMTYOYSA-N 0 0 233.271 1.184 10 30 BDEERN NC1=C(c2ccc(F)cc2)C(=O)CS1 ZINC000004015197 181338503 /nfs/dbraw/zinc/33/85/03/181338503.db2.gz ZYKQTDXVAFKOMK-UHFFFAOYSA-N 0 0 209.245 1.769 10 30 BDEERN CC(C)[C@@H]1OCC[C@H]1CNC(=O)CC#N ZINC000153951071 201252187 /nfs/dbraw/zinc/25/21/87/201252187.db2.gz BWUWANJEFXRWHC-ONGXEEELSA-N 0 0 210.277 1.077 10 30 BDEERN C=CCS(=O)(=O)N(C)CC1CCCC1 ZINC000435656484 201280884 /nfs/dbraw/zinc/28/08/84/201280884.db2.gz RZTUCYRPLBKDJU-UHFFFAOYSA-N 0 0 217.334 1.624 10 30 BDEERN COc1cc(C#N)ccc1CNC(=O)C1CC1 ZINC000725269026 541338403 /nfs/dbraw/zinc/33/84/03/541338403.db2.gz IVIBVOCGRFBMSD-UHFFFAOYSA-N 0 0 230.267 1.593 10 30 BDEERN CN1C(=S)N=NC1c1cccc(C#N)c1 ZINC000116478284 370779225 /nfs/dbraw/zinc/77/92/25/370779225.db2.gz QDXXYOPUSHMKRP-UHFFFAOYSA-N 0 0 216.269 1.642 10 30 BDEERN CC(C)(C)[C@@H](O)CNC(=O)c1ccc(C#N)cn1 ZINC000305065230 364502348 /nfs/dbraw/zinc/50/23/48/364502348.db2.gz LQNDABFIYXTRLM-NSHDSACASA-N 0 0 247.298 1.090 10 30 BDEERN N#Cc1cc(N2C[C@@H]3CCC[C@@H]32)ncn1 ZINC000574866987 365161636 /nfs/dbraw/zinc/16/16/36/365161636.db2.gz KMVXCSDMZDXGMT-WPRPVWTQSA-N 0 0 200.245 1.337 10 30 BDEERN C=C(C)C(=O)N1CC[C@]2(CO)CCC[C@H]12 ZINC000675060386 541463362 /nfs/dbraw/zinc/46/33/62/541463362.db2.gz GBOOUJFMLNJYOZ-JQWIXIFHSA-N 0 0 209.289 1.326 10 30 BDEERN N#C[C@@H]1CCCN(c2ccc(C=O)o2)C1 ZINC000675063968 541465593 /nfs/dbraw/zinc/46/55/93/541465593.db2.gz BIJZLKIIOUDXSK-VIFPVBQESA-N 0 0 204.229 1.832 10 30 BDEERN N#C[C@@H]1CCN(c2ccc(C=O)nc2)C1 ZINC000675064031 541465997 /nfs/dbraw/zinc/46/59/97/541465997.db2.gz GXDAZKGBTVAIEY-VIFPVBQESA-N 0 0 201.229 1.244 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NCc1ccc(CO)o1 ZINC000081556209 370893376 /nfs/dbraw/zinc/89/33/76/370893376.db2.gz KYNHAYNUDWESJJ-JOYOIKCWSA-N 0 0 220.272 1.554 10 30 BDEERN CS(=O)(=O)OCc1cc2ccccc2o1 ZINC000225872951 368418047 /nfs/dbraw/zinc/41/80/47/368418047.db2.gz JFYSNIDFYIQZRO-UHFFFAOYSA-N 0 0 226.253 1.909 10 30 BDEERN CCOC(=O)C/N=C/c1ccc(OC)cc1 ZINC000039235498 368408955 /nfs/dbraw/zinc/40/89/55/368408955.db2.gz JSSMMQMJGLFSAD-MDWZMJQESA-N 0 0 221.256 1.677 10 30 BDEERN Cc1cc(CN2CCC[C@@H](C=O)C2)on1 ZINC000054219285 368949006 /nfs/dbraw/zinc/94/90/06/368949006.db2.gz ZIHPZVAEEYXQOM-SNVBAGLBSA-N 0 0 208.261 1.394 10 30 BDEERN c1ccc([C@@H]2OC[C@@H]3OC[C@H]4O[C@H]4[C@@H]3O2)cc1 ZINC000106403428 369115450 /nfs/dbraw/zinc/11/54/50/369115450.db2.gz BYKNJRIVJRIKQC-ZOLYEBIHSA-N 0 0 234.251 1.267 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NCc1ccns1 ZINC000404418056 369428104 /nfs/dbraw/zinc/42/81/04/369428104.db2.gz PTTADZTWCUPQQV-WPRPVWTQSA-N 0 0 207.302 1.925 10 30 BDEERN COCCN(CCC#N)C(=O)[C@@H]1CCC[C@H]1C ZINC000230170753 369432065 /nfs/dbraw/zinc/43/20/65/369432065.db2.gz XHXYUTHXHLFVMA-VXGBXAGGSA-N 0 0 238.331 1.811 10 30 BDEERN CC(C)[C@@H](C#N)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250691180 369574462 /nfs/dbraw/zinc/57/44/62/369574462.db2.gz KKIYUVRHCAHVHB-LMLFDSFASA-N 0 0 206.289 1.697 10 30 BDEERN Cc1nnc(N[C@@H]2CCC[C@@H](O)C2)c(C#N)c1C ZINC000603865526 369996662 /nfs/dbraw/zinc/99/66/62/369996662.db2.gz LMWYHDGHAVRKIS-GHMZBOCLSA-N 0 0 246.314 1.681 10 30 BDEERN N#Cc1cc(NCC2CC(O)C2)ccc1[N+](=O)[O-] ZINC000131776833 371318231 /nfs/dbraw/zinc/31/82/31/371318231.db2.gz YMCOAEXHUVUTEP-UHFFFAOYSA-N 0 0 247.254 1.649 10 30 BDEERN Cc1c(CN[C@@H]2CCCC[C@H]2C#N)cnn1C ZINC000226381399 371658103 /nfs/dbraw/zinc/65/81/03/371658103.db2.gz VKDRUIFTNBZAPM-WCQYABFASA-N 0 0 232.331 1.901 10 30 BDEERN Cc1c(CN[C@H]2CCCC[C@H]2C#N)cnn1C ZINC000226381403 371659043 /nfs/dbraw/zinc/65/90/43/371659043.db2.gz VKDRUIFTNBZAPM-AAEUAGOBSA-N 0 0 232.331 1.901 10 30 BDEERN Cc1c(N)c(C#N)ccc1C[S@](C)=O ZINC000131864998 371700477 /nfs/dbraw/zinc/70/04/77/371700477.db2.gz KTPZEUBEVISLQH-CQSZACIVSA-N 0 0 208.286 1.327 10 30 BDEERN O/N=C/c1cnn(Cc2ccccc2)c1 ZINC000034278393 181826828 /nfs/dbraw/zinc/82/68/28/181826828.db2.gz RGSVUIRZWKYQQM-NTUHNPAUSA-N 0 0 201.229 1.740 10 30 BDEERN O=C(C#CBr)N[C@H]1CCCSC1 ZINC000306562701 372037675 /nfs/dbraw/zinc/03/76/75/372037675.db2.gz UQLMDVDRDOQZJF-ZETCQYMHSA-N 0 0 248.145 1.354 10 30 BDEERN O=C(/C=N/OCc1ccccc1)N1CC(F)C1 ZINC000042750523 181850530 /nfs/dbraw/zinc/85/05/30/181850530.db2.gz IDWKSMPKDIXWHV-MKMNVTDBSA-N 0 0 236.246 1.369 10 30 BDEERN C[C@H](N[C@H]1CCCC[C@@H]1C#N)C(=O)NC1CC1 ZINC000229020134 372106613 /nfs/dbraw/zinc/10/66/13/372106613.db2.gz OEFBSBRWZNYZFH-UMNHJUIQSA-N 0 0 235.331 1.325 10 30 BDEERN COC(=O)[C@@]12CC[C@@H](C1)/C(=N/O)C2(C)C ZINC000606302812 372092327 /nfs/dbraw/zinc/09/23/27/372092327.db2.gz XXOQQILSZHQJSM-IEZQZJJWSA-N 0 0 211.261 1.816 10 30 BDEERN C#C[C@H](C)Nc1cc(Br)nc(C)n1 ZINC000229335959 372144389 /nfs/dbraw/zinc/14/43/89/372144389.db2.gz NTXMKLPAVOAASR-LURJTMIESA-N 0 0 240.104 1.981 10 30 BDEERN C=C(C)C(=O)c1c(Br)nnn1C ZINC000232578351 372147138 /nfs/dbraw/zinc/14/71/38/372147138.db2.gz JREVBKKEIWBWTK-UHFFFAOYSA-N 0 0 230.065 1.336 10 30 BDEERN CC[C@H](C#N)N1CCCC2(C1)OCCO2 ZINC000134052636 372153141 /nfs/dbraw/zinc/15/31/41/372153141.db2.gz RGZWPDKCORGJMM-SNVBAGLBSA-N 0 0 210.277 1.127 10 30 BDEERN C[C@@H]1C[C@H](C)[C@@H](C)N(C(=O)CS)C1 ZINC000229540408 372161541 /nfs/dbraw/zinc/16/15/41/372161541.db2.gz VGBPTBIKOUUSNS-HRDYMLBCSA-N 0 0 201.335 1.809 10 30 BDEERN N#CCOc1cccc(N)c1Br ZINC000218888682 372164069 /nfs/dbraw/zinc/16/40/69/372164069.db2.gz INSDGHWZIQMHKT-UHFFFAOYSA-N 0 0 227.061 1.934 10 30 BDEERN N#CCc1c(Cl)cccc1S(N)(=O)=O ZINC000133909246 372128020 /nfs/dbraw/zinc/12/80/20/372128020.db2.gz LNHQNQXHXWJXIX-UHFFFAOYSA-N 0 0 230.676 1.053 10 30 BDEERN C=C[C@H](NN)[C@H]1SCCS[C@@H]1C ZINC000229730668 372186467 /nfs/dbraw/zinc/18/64/67/372186467.db2.gz IDYQMFVCFGRGEC-CSMHCCOUSA-N 0 0 204.364 1.241 10 30 BDEERN O=C(Cc1ccccc1)N1CCC(=NO)CC1 ZINC000019515627 182042800 /nfs/dbraw/zinc/04/28/00/182042800.db2.gz FQROBEUGVXJPES-UHFFFAOYSA-N 0 0 232.283 1.682 10 30 BDEERN CSCCNc1ccc(N)cc1C#N ZINC000068996117 373103579 /nfs/dbraw/zinc/10/35/79/373103579.db2.gz JRHCTXHTIJOQCC-UHFFFAOYSA-N 0 0 207.302 1.915 10 30 BDEERN C#CC(C)(C)NC(=O)c1sccc1N ZINC000069678120 373585537 /nfs/dbraw/zinc/58/55/37/373585537.db2.gz MFCIBBSNIWPBAJ-UHFFFAOYSA-N 0 0 208.286 1.472 10 30 BDEERN O=C(Nc1cccc(C#CCO)c1)[C@H]1CCCO1 ZINC000037548732 182367156 /nfs/dbraw/zinc/36/71/56/182367156.db2.gz PDYZGQLKWDXMFF-CYBMUJFWSA-N 0 0 245.278 1.148 10 30 BDEERN OCCC#Cc1cccc(CN2CCOCC2)c1 ZINC000049615637 183042133 /nfs/dbraw/zinc/04/21/33/183042133.db2.gz YVMPLACIHIDLAX-UHFFFAOYSA-N 0 0 245.322 1.253 10 30 BDEERN OCC#Cc1ccccc1OC[C@H]1CCOC1 ZINC000049689719 183034021 /nfs/dbraw/zinc/03/40/21/183034021.db2.gz RPPYXLUCYJMEST-LBPRGKRZSA-N 0 0 232.279 1.446 10 30 BDEERN O[C@@H]1c2ccc3ccccc3c2[C@H]2O[C@H]2[C@H]1O ZINC000022057679 183213243 /nfs/dbraw/zinc/21/32/43/183213243.db2.gz YMUIEZKBBVSZNE-RQJABVFESA-N 0 0 228.247 1.688 10 30 in-vitro BDEERN CCS(=O)(=O)N(CCC#N)c1ccccc1 ZINC000019430918 170613649 /nfs/dbraw/zinc/61/36/49/170613649.db2.gz DHCCCOUYGUDVBM-UHFFFAOYSA-N 0 0 238.312 1.756 10 30 BDEERN CCCN(c1ncccc1/C(N)=N/O)C(C)C ZINC000037096261 169183971 /nfs/dbraw/zinc/18/39/71/169183971.db2.gz BBIZVQAGVRQVDE-UHFFFAOYSA-N 0 0 236.319 1.801 10 30 BDEERN [O-][n+]1onc2c1CCCC2=NNc1ccccc1 ZINC000005279219 183318731 /nfs/dbraw/zinc/31/87/31/183318731.db2.gz BLJJSBGXNVNEDN-UVTDQMKNSA-N 0 0 244.254 1.461 10 30 BDEERN CCCNC(=O)CNc1ccccc1C#N ZINC000020051325 169230783 /nfs/dbraw/zinc/23/07/83/169230783.db2.gz ACQALFGABJKJJQ-UHFFFAOYSA-N 0 0 217.272 1.496 10 30 BDEERN CCCNC(=O)Nc1ccccc1C#CCO ZINC000037551524 169239898 /nfs/dbraw/zinc/23/98/98/169239898.db2.gz YZHFNKBRLPBJAO-UHFFFAOYSA-N 0 0 232.283 1.562 10 30 BDEERN CCCOCCOc1ccc(C#CCO)cc1 ZINC000049621830 169309664 /nfs/dbraw/zinc/30/96/64/169309664.db2.gz JRHBLYUUNJNBFX-UHFFFAOYSA-N 0 0 234.295 1.836 10 30 BDEERN CCCOc1ccc(C/C(N)=N/O)cc1 ZINC000019440155 169317577 /nfs/dbraw/zinc/31/75/77/169317577.db2.gz DFFSWABFCGOKLM-UHFFFAOYSA-N 0 0 208.261 1.764 10 30 BDEERN CCCNc1cccc(C(=O)N(C)CCC#N)n1 ZINC000051068809 169295132 /nfs/dbraw/zinc/29/51/32/169295132.db2.gz UEQQCGGWDATPQW-UHFFFAOYSA-N 0 0 246.314 1.889 10 30 BDEERN CCC[C@@H](C#N)C(=O)NCc1ccnc(OC)c1 ZINC000062056215 169342994 /nfs/dbraw/zinc/34/29/94/169342994.db2.gz XWGVIAJZDAODTH-NSHDSACASA-N 0 0 247.298 1.646 10 30 BDEERN CCCOc1ccc([C@H](C#N)NCCO)cc1 ZINC000020176384 169321404 /nfs/dbraw/zinc/32/14/04/169321404.db2.gz PLDFYCVQINVLLL-ZDUSSCGKSA-N 0 0 234.299 1.622 10 30 BDEERN CCC[C@@H](C)N(C)c1cc(/C(N)=N/O)ccn1 ZINC000036790741 169366235 /nfs/dbraw/zinc/36/62/35/169366235.db2.gz MMTABBRCLDOWND-SECBINFHSA-N 0 0 236.319 1.801 10 30 BDEERN CCC[C@@H](C)NC(=O)CN1CCC(=NO)CC1 ZINC000049288621 169366962 /nfs/dbraw/zinc/36/69/62/169366962.db2.gz AVVIATZJDIWLCN-SNVBAGLBSA-N 0 0 241.335 1.217 10 30 BDEERN CCC[C@@H](CC)NC(=O)[C@H](/C(N)=N/O)C(C)C ZINC000050407655 169376942 /nfs/dbraw/zinc/37/69/42/169376942.db2.gz HDPSYGCOHYCOAD-ZJUUUORDSA-N 0 0 243.351 1.700 10 30 BDEERN C[C@@H](C#N)N1CCC(CN2CCCCC2=O)CC1 ZINC000182177801 134342589 /nfs/dbraw/zinc/34/25/89/134342589.db2.gz QFRUDDRQWYTRPX-LBPRGKRZSA-N 0 0 249.358 1.623 10 30 BDEERN C[C@@H](C#N)N1CCCN(CC(F)F)CC1 ZINC000182323120 134344143 /nfs/dbraw/zinc/34/41/43/134344143.db2.gz KEEYNVMYTSKJAB-VIFPVBQESA-N 0 0 217.263 1.171 10 30 BDEERN S[C@H]1OCC[C@H]2NC(Cl)=NC(Cl)=C12 ZINC000087493189 383849230 /nfs/dbraw/zinc/84/92/30/383849230.db2.gz BRBAVGYIHBKIOQ-AWFVSMACSA-N 0 0 239.127 1.680 10 30 BDEERN COc1c(C#N)ccc(CC#N)c1[N+](=O)[O-] ZINC000575649847 383994650 /nfs/dbraw/zinc/99/46/50/383994650.db2.gz VBWZCUNEQQTSAF-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN N#Cc1ccncc1OC[C@H]1CCCO1 ZINC000135619020 384204631 /nfs/dbraw/zinc/20/46/31/384204631.db2.gz WINCCZDLSPROAO-SNVBAGLBSA-N 0 0 204.229 1.511 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CCO[C@H]2C)n1 ZINC000157588292 384224849 /nfs/dbraw/zinc/22/48/49/384224849.db2.gz DPLNQYLWHZUZMV-ONGXEEELSA-N 0 0 217.272 1.851 10 30 BDEERN C[C@H]1C[C@H](O)CN(c2ccc(C#N)cc2)C1 ZINC000335237932 384261388 /nfs/dbraw/zinc/26/13/88/384261388.db2.gz MTVSHDQDKNSRKE-GWCFXTLKSA-N 0 0 216.284 1.765 10 30 BDEERN O=C([O-])C[N@@H+]1CCC2(CC(CS)C2)C1 ZINC000095078197 384356760 /nfs/dbraw/zinc/35/67/60/384356760.db2.gz HMTULUGROBLCLE-UHFFFAOYSA-N 0 0 215.318 1.103 10 30 BDEERN C[C@H]1OCC[C@@H]1Nc1ncccc1C#N ZINC000134559555 384356864 /nfs/dbraw/zinc/35/68/64/384356864.db2.gz KLMWSWMAADERAZ-SCZZXKLOSA-N 0 0 203.245 1.543 10 30 BDEERN C=C(CC)CNC(=O)[C@]1(OCC)CCOC1 ZINC000401972029 384359316 /nfs/dbraw/zinc/35/93/16/384359316.db2.gz BGSFFXMDGZJBBV-LBPRGKRZSA-N 0 0 227.304 1.264 10 30 BDEERN Cc1cc(C#N)cc(N[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000343063876 384464488 /nfs/dbraw/zinc/46/44/88/384464488.db2.gz HJQPVRUEDNQQAO-KOLCDFICSA-N 0 0 244.298 1.341 10 30 BDEERN C=CCS(=O)(=O)N(C)CCC(=C)C ZINC000336646976 384551714 /nfs/dbraw/zinc/55/17/14/384551714.db2.gz DDMKAQRLOHCDOU-UHFFFAOYSA-N 0 0 203.307 1.400 10 30 BDEERN C=CCSCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000151047129 384537295 /nfs/dbraw/zinc/53/72/95/384537295.db2.gz KTWDJLCOLSOAMK-VHSXEESVSA-N 0 0 229.345 1.589 10 30 BDEERN N#CCc1cc(O)cc(Br)c1O ZINC000575686425 384586202 /nfs/dbraw/zinc/58/62/02/384586202.db2.gz NVHBIGYYUMPCIH-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN N#Cc1cccc([C@H](C[NH3+])C2(C(=O)[O-])CCC2)c1 ZINC000536955478 384803707 /nfs/dbraw/zinc/80/37/07/384803707.db2.gz ZSBDPMWHPJCPBS-LBPRGKRZSA-N 0 0 244.294 1.855 10 30 BDEERN N#Cc1ccc([C@@H]2CNC(=O)C23CCC3)cc1 ZINC000536951258 384804971 /nfs/dbraw/zinc/80/49/71/384804971.db2.gz OXQZQEBRZNYXFU-LBPRGKRZSA-N 0 0 226.279 1.942 10 30 BDEERN C#CCNCc1cccc(Br)n1 ZINC000156682257 384928065 /nfs/dbraw/zinc/92/80/65/384928065.db2.gz FZLDKJITJFEQKN-UHFFFAOYSA-N 0 0 225.089 1.567 10 30 BDEERN O=C(OCc1ccccc1)N1CC/C(=N/O)C1 ZINC000085210015 384928404 /nfs/dbraw/zinc/92/84/04/384928404.db2.gz RIOZHEJEIUVOTK-QBFSEMIESA-N 0 0 234.255 1.859 10 30 BDEERN C[C@H]1OCCC[C@H]1C(=O)NCCCC#N ZINC000408335457 384930432 /nfs/dbraw/zinc/93/04/32/384930432.db2.gz VDNIZUHXJLLXMK-NXEZZACHSA-N 0 0 210.277 1.221 10 30 BDEERN C=CC[C@H](CO)Nc1nnnn1-c1ccccc1 ZINC000302118181 384960056 /nfs/dbraw/zinc/96/00/56/384960056.db2.gz DSMPCIHKMXAEJR-SNVBAGLBSA-N 0 0 245.286 1.011 10 30 BDEERN C#CCSCCNc1nccnc1N(C)C ZINC000302185783 384976980 /nfs/dbraw/zinc/97/69/80/384976980.db2.gz HRTOWCZNNCOOBA-UHFFFAOYSA-N 0 0 236.344 1.321 10 30 BDEERN CC[C@H]1OCCC[C@@H]1C(=O)NCCC#N ZINC000408370259 385049591 /nfs/dbraw/zinc/04/95/91/385049591.db2.gz ISCYKXGVKAGNKR-VHSXEESVSA-N 0 0 210.277 1.221 10 30 BDEERN CC(C)(C)OCC(=O)N[C@H]1CCC[C@H]1C#N ZINC000158098999 385123748 /nfs/dbraw/zinc/12/37/48/385123748.db2.gz UZZMBLHWEDNQHI-UWVGGRQHSA-N 0 0 224.304 1.610 10 30 BDEERN C=C(C)CN(C)C(=O)[C@@]1(OCC)CCOC1 ZINC000401650732 385146902 /nfs/dbraw/zinc/14/69/02/385146902.db2.gz PJMIOAVLPWPYKV-GFCCVEGCSA-N 0 0 227.304 1.217 10 30 BDEERN Cc1nsc(N[C@H]2CCC[C@H]2C#N)n1 ZINC000306224853 385238936 /nfs/dbraw/zinc/23/89/36/385238936.db2.gz DXGYRUGOOKLJFC-YUMQZZPRSA-N 0 0 208.290 1.951 10 30 BDEERN C[C@@H]1NC(=O)CC[C@H]1Nc1ccc(C#N)cc1 ZINC000281757124 385246298 /nfs/dbraw/zinc/24/62/98/385246298.db2.gz YISYSYXYBZTVCP-JOYOIKCWSA-N 0 0 229.283 1.637 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccc(F)cc1C#N ZINC000177587812 385261234 /nfs/dbraw/zinc/26/12/34/385261234.db2.gz LMOVNCYGPKJJSJ-QMMMGPOBSA-N 0 0 236.246 1.918 10 30 BDEERN O=S(=O)(c1ccc([C@@H]2CO2)cc1)C(F)F ZINC000156605618 385461039 /nfs/dbraw/zinc/46/10/39/385461039.db2.gz UGTLBGDKKFXKAC-QMMMGPOBSA-N 0 0 234.223 1.754 10 30 BDEERN Cc1noc([C@@H]2COCCN2CC2(C#N)CC2)n1 ZINC000408035315 385552275 /nfs/dbraw/zinc/55/22/75/385552275.db2.gz LENSCJNHJGTZHH-JTQLQIEISA-N 0 0 248.286 1.055 10 30 BDEERN Cn1cc(Oc2ccc([N+](=O)[O-])cc2C#N)cn1 ZINC000227940625 385554957 /nfs/dbraw/zinc/55/49/57/385554957.db2.gz HCNXYTHYNMAKNL-UHFFFAOYSA-N 0 0 244.210 1.992 10 30 BDEERN CC[C@@H]1CCN1CC(=O)NC1(C#N)CCCCC1 ZINC000408381145 385786969 /nfs/dbraw/zinc/78/69/69/385786969.db2.gz HOJPSCIXBIRXIY-GFCCVEGCSA-N 0 0 249.358 1.813 10 30 BDEERN CC(=O)N[C@H]1CCCN(c2cccnc2C#N)C1 ZINC000408229359 385838471 /nfs/dbraw/zinc/83/84/71/385838471.db2.gz QKQHTIQROXHWFS-NSHDSACASA-N 0 0 244.298 1.058 10 30 BDEERN C=CCC[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000320258678 385896542 /nfs/dbraw/zinc/89/65/42/385896542.db2.gz JJFDOAFCEKPVKP-IJLUTSLNSA-N 0 0 225.332 1.866 10 30 BDEERN CSC(C)(C)c1ncc(C#N)c(N)n1 ZINC000307118869 385918306 /nfs/dbraw/zinc/91/83/06/385918306.db2.gz XZIQXRRYEMVYDL-UHFFFAOYSA-N 0 0 208.290 1.529 10 30 BDEERN COc1cc(C#N)c(C(F)(F)F)cn1 ZINC000260650081 385921835 /nfs/dbraw/zinc/92/18/35/385921835.db2.gz GITLSPACXQDZIN-UHFFFAOYSA-N 0 0 202.135 1.981 10 30 BDEERN CC(C)[C@H]1OCC[C@H]1C(=O)N(CC#N)C1CC1 ZINC000408398307 385969196 /nfs/dbraw/zinc/96/91/96/385969196.db2.gz XXZOVJJSXKAHQS-VXGBXAGGSA-N 0 0 236.315 1.562 10 30 BDEERN C[C@H](C(=O)N[C@@H]1CCC[C@H]1C#N)C(F)(F)F ZINC000408333990 386102239 /nfs/dbraw/zinc/10/22/39/386102239.db2.gz KJZIKAMMJPVLFA-GJMOJQLCSA-N 0 0 234.221 1.993 10 30 BDEERN C[C@@H]1CC[C@](C#N)(NCc2ccccc2)CN1 ZINC000307720513 386099785 /nfs/dbraw/zinc/09/97/85/386099785.db2.gz UKJONURWEUXGGO-TZMCWYRMSA-N 0 0 229.327 1.810 10 30 BDEERN C[C@H]1CC[C@@](C#N)(NCc2ccccc2)CN1 ZINC000307720511 386100190 /nfs/dbraw/zinc/10/01/90/386100190.db2.gz UKJONURWEUXGGO-JSGCOSHPSA-N 0 0 229.327 1.810 10 30 BDEERN CSCCN(C)c1ccc(C#N)nn1 ZINC000301969960 386200076 /nfs/dbraw/zinc/20/00/76/386200076.db2.gz QYCWKFWQHOGSKT-UHFFFAOYSA-N 0 0 208.290 1.147 10 30 BDEERN C[C@H]1OCC[C@@H]1NC(=O)c1cccc(C#N)c1 ZINC000134260422 386442001 /nfs/dbraw/zinc/44/20/01/386442001.db2.gz YUMCWQQPNWJFLJ-SKDRFNHKSA-N 0 0 230.267 1.465 10 30 BDEERN C[C@H](CNc1cccc(F)c1C#N)[S@](C)=O ZINC000135514570 386520417 /nfs/dbraw/zinc/52/04/17/386520417.db2.gz YRKJOWNKTMVKOB-VPTHRUTESA-N 0 0 240.303 1.876 10 30 BDEERN C=C(C)CNC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000187738803 386588873 /nfs/dbraw/zinc/58/88/73/386588873.db2.gz CONUEHDLAKVTPE-MXWKQRLJSA-N 0 0 224.304 1.429 10 30 BDEERN CCCCNC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000061889387 386551630 /nfs/dbraw/zinc/55/16/30/386551630.db2.gz TXZUKUVYJOOXIS-NXEZZACHSA-N 0 0 209.293 1.778 10 30 BDEERN N#CCc1c(O)cc(OC(F)F)cc1C#N ZINC000575640396 386565086 /nfs/dbraw/zinc/56/50/86/386565086.db2.gz OHQYVJUXFICRRT-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN CCOC(=O)c1c(F)ccc([N+](=O)[O-])c1C#N ZINC000575344683 386709587 /nfs/dbraw/zinc/70/95/87/386709587.db2.gz IQQYNXQIMYINGK-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(OC)c1C#N ZINC000575344437 386690862 /nfs/dbraw/zinc/69/08/62/386690862.db2.gz KXJUSDJVSSMPDR-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN N#Cc1c(Cl)nsc1N[C@@H]1C[C@@H]1CO ZINC000307506814 386698545 /nfs/dbraw/zinc/69/85/45/386698545.db2.gz YTISFVXFEXMSLI-INEUFUBQSA-N 0 0 229.692 1.461 10 30 BDEERN N#Cc1c(Cl)nsc1N[C@H]1C[C@H]1CO ZINC000307506815 386699510 /nfs/dbraw/zinc/69/95/10/386699510.db2.gz YTISFVXFEXMSLI-NJGYIYPDSA-N 0 0 229.692 1.461 10 30 BDEERN CC#C[C@@H](O)c1cc(Br)nn1C ZINC000575450627 386796000 /nfs/dbraw/zinc/79/60/00/386796000.db2.gz MHNGISWMDMKHFA-SSDOTTSWSA-N 0 0 229.077 1.239 10 30 BDEERN COC(=O)c1cc(OC(F)F)c(C#N)cc1O ZINC000575385780 386946869 /nfs/dbraw/zinc/94/68/69/386946869.db2.gz KVGQPFWSEAKZKO-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN COC(=O)c1ccc(O)c(OC(F)F)c1C#N ZINC000575386149 386943960 /nfs/dbraw/zinc/94/39/60/386943960.db2.gz WMJXBGDUDVEUIO-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1ccc(CC(=O)OC)c(C#N)c1CO ZINC000575386224 386944928 /nfs/dbraw/zinc/94/49/28/386944928.db2.gz DIDGSUFXQMIRHB-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN CCc1c(CC(=O)OC)ccc(C#N)c1[N+](=O)[O-] ZINC000575389113 386952800 /nfs/dbraw/zinc/95/28/00/386952800.db2.gz YTBCYOOINKAFAE-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1cc(C#N)c([N+](=O)[O-])cc1CC(=O)OC ZINC000575389080 386952952 /nfs/dbraw/zinc/95/29/52/386952952.db2.gz WINOCOLUCBQENF-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1ccc(CC(=O)OC)c([N+](=O)[O-])c1C#N ZINC000575388803 386953284 /nfs/dbraw/zinc/95/32/84/386953284.db2.gz GOLMAUYDUJLRMR-UHFFFAOYSA-N 0 0 248.238 1.744 10 30 BDEERN CCc1ccc(C(=O)OC)c([N+](=O)[O-])c1C#N ZINC000575388990 386953301 /nfs/dbraw/zinc/95/33/01/386953301.db2.gz PCAVBWBVDOKGTM-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN CCOC(=O)Cc1cc(F)c(C#N)cc1CO ZINC000575390052 386954424 /nfs/dbraw/zinc/95/44/24/386954424.db2.gz QDMYLGZNTNSYLB-UHFFFAOYSA-N 0 0 237.230 1.295 10 30 BDEERN CCc1ccc(OC)c(CC(=O)OC)c1C#N ZINC000575387992 386958066 /nfs/dbraw/zinc/95/80/66/386958066.db2.gz IKJLQBKXYRFMNA-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1ccc(C#N)c(C=O)c1[N+](=O)[O-] ZINC000575391203 386958282 /nfs/dbraw/zinc/95/82/82/386958282.db2.gz OVGQQMAXYPKQDC-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1cc(C#N)cc(CO)c1C(F)F ZINC000575388108 386958719 /nfs/dbraw/zinc/95/87/19/386958719.db2.gz WMNSUWRDROVMAJ-UHFFFAOYSA-N 0 0 241.193 1.775 10 30 BDEERN COC(=O)c1cc(C=O)cc(C#N)c1[N+](=O)[O-] ZINC000575390913 386959819 /nfs/dbraw/zinc/95/98/19/386959819.db2.gz JFBWSFZDJWLGGV-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)c1cc(C=O)c(C#N)cc1[N+](=O)[O-] ZINC000575390933 386960942 /nfs/dbraw/zinc/96/09/42/386960942.db2.gz JZZXYXFIAHJLNU-UHFFFAOYSA-N 0 0 248.194 1.456 10 30 BDEERN CCOC(=O)Cc1ccc(C)c(C#N)c1C=O ZINC000575392491 386961597 /nfs/dbraw/zinc/96/15/97/386961597.db2.gz IJBUKSSAFMRXNQ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1cc(C#N)cc(C=O)c1OC ZINC000575392576 386961599 /nfs/dbraw/zinc/96/15/99/386961599.db2.gz QSGMXKJKBFJFDC-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)Cc1c(C)c(C#N)ccc1C=O ZINC000575392770 386961822 /nfs/dbraw/zinc/96/18/22/386961822.db2.gz ZHKDMLCAPFMVFJ-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)Cc1c(C)cc(C#N)cc1C=O ZINC000575392750 386962650 /nfs/dbraw/zinc/96/26/50/386962650.db2.gz WPAGZPGYTKLGSI-UHFFFAOYSA-N 0 0 231.251 1.785 10 30 BDEERN CCOC(=O)c1cc(C#N)cc(OC)c1C=O ZINC000575392454 386965781 /nfs/dbraw/zinc/96/57/81/386965781.db2.gz FBUBVRSOHSJUKN-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1cc(OC)cc(C=O)c1C#N ZINC000575392438 386966267 /nfs/dbraw/zinc/96/62/67/386966267.db2.gz BPBHPNFZOVSECA-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN CCOC(=O)c1cc(C=O)c(C#N)cc1OC ZINC000575392440 386966414 /nfs/dbraw/zinc/96/64/14/386966414.db2.gz BXRGSMZBRVLUHG-UHFFFAOYSA-N 0 0 233.223 1.556 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(C)c1OC ZINC000575393395 386975843 /nfs/dbraw/zinc/97/58/43/386975843.db2.gz DRJBZKQRUZMAGX-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN COC(=O)Cc1c(C#N)ccc(C)c1[N+](=O)[O-] ZINC000575394135 386992886 /nfs/dbraw/zinc/99/28/86/386992886.db2.gz FFNPDCRRQHGKLT-UHFFFAOYSA-N 0 0 234.211 1.490 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C#N)cc1C ZINC000575393728 386993024 /nfs/dbraw/zinc/99/30/24/386993024.db2.gz SAJJKWIXHQXCAI-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(C)c1[N+](=O)[O-] ZINC000575395032 386996313 /nfs/dbraw/zinc/99/63/13/386996313.db2.gz VFPHMNJEIARTCF-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1c(C)ccc([N+](=O)[O-])c1C#N ZINC000575394648 386998436 /nfs/dbraw/zinc/99/84/36/386998436.db2.gz QRGSDDHZLJKOEQ-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)c1ccc(C#N)c(CO)c1CC ZINC000575386447 386948770 /nfs/dbraw/zinc/94/87/70/386948770.db2.gz ZBGLBJYFQPDKIX-UHFFFAOYSA-N 0 0 233.267 1.790 10 30 BDEERN CCc1cc(C#N)c(C=O)cc1CC(=O)OC ZINC000575387530 386949480 /nfs/dbraw/zinc/94/94/80/386949480.db2.gz DDZCREPLKFMVKA-UHFFFAOYSA-N 0 0 231.251 1.649 10 30 BDEERN CCc1ccc([N+](=O)[O-])c(C(=O)OC)c1C#N ZINC000575388728 386950973 /nfs/dbraw/zinc/95/09/73/386950973.db2.gz AUGRVEJZDWBIQF-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN O=C[C@H](O)c1c(F)c(F)ccc1Cl ZINC000306208645 387188693 /nfs/dbraw/zinc/18/86/93/387188693.db2.gz LBIZKUJBUGLLIX-LURJTMIESA-N 0 0 206.575 1.851 10 30 BDEERN CC#CC[C@H]([NH3+])c1nn(C)cc1Br ZINC000575481420 387189315 /nfs/dbraw/zinc/18/93/15/387189315.db2.gz FRXPZHXQVWYERX-QMMMGPOBSA-N 0 0 242.120 1.596 10 30 BDEERN C#C[C@H](NC)c1c(Br)cnn1C ZINC000575485115 387254974 /nfs/dbraw/zinc/25/49/74/387254974.db2.gz ZKRZHKTUEOZICL-ZETCQYMHSA-N 0 0 228.093 1.076 10 30 BDEERN Cc1cccc([C@@H](C=O)C(=O)N(C)C)c1 ZINC000575602008 387368938 /nfs/dbraw/zinc/36/89/38/387368938.db2.gz JWANSFLHNJTHFS-LLVKDONJSA-N 0 0 205.257 1.366 10 30 BDEERN COc1cc(C#N)cc(OC)c1[N+](=O)[O-] ZINC000575672116 387343390 /nfs/dbraw/zinc/34/33/90/387343390.db2.gz WWEPNBZPVBESJM-UHFFFAOYSA-N 0 0 208.173 1.484 10 30 BDEERN CC#CC[C@H](O)c1cc(Br)nn1C ZINC000575599175 387349656 /nfs/dbraw/zinc/34/96/56/387349656.db2.gz YVKUMBGNWGUQDC-QMMMGPOBSA-N 0 0 243.104 1.629 10 30 BDEERN CCOc1cc([N+](=O)[O-])c(CC#N)cc1N ZINC000575718408 387425187 /nfs/dbraw/zinc/42/51/87/387425187.db2.gz RUKRITNJURJKFX-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN N#CCc1c(Cl)c(N)ccc1[N+](=O)[O-] ZINC000575715947 387431047 /nfs/dbraw/zinc/43/10/47/387431047.db2.gz AJYNNVQRVQVEID-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1cc(Cl)cc(N)c1[N+](=O)[O-] ZINC000575716800 387433710 /nfs/dbraw/zinc/43/37/10/387433710.db2.gz WNRUZNWIHGVFDN-UHFFFAOYSA-N 0 0 211.608 1.896 10 30 BDEERN N#CCc1cc(OC(F)F)c(O)cc1N ZINC000575717405 387434598 /nfs/dbraw/zinc/43/45/98/387434598.db2.gz PGCRZBWHYJNXCK-UHFFFAOYSA-N 0 0 214.171 1.642 10 30 BDEERN COc1cc(CC#N)c(N)cc1OC(F)F ZINC000575717142 387435383 /nfs/dbraw/zinc/43/53/83/387435383.db2.gz LWDGZZFKFMUOQW-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN CCOc1ccc(N)c([N+](=O)[O-])c1CC#N ZINC000575717520 387436297 /nfs/dbraw/zinc/43/62/97/387436297.db2.gz IBUIJIXLSWVOSL-UHFFFAOYSA-N 0 0 221.216 1.642 10 30 BDEERN O=C(C#CBr)NC[C@@H]1C[C@H]2C[C@H]2C1 ZINC000575522824 387444012 /nfs/dbraw/zinc/44/40/12/387444012.db2.gz ZBYJECGVYUMPIX-AYMMMOKOSA-N 0 0 242.116 1.505 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccccc1C#N ZINC000103357506 387398707 /nfs/dbraw/zinc/39/87/07/387398707.db2.gz VJVKOSZGLCPYKD-VIFPVBQESA-N 0 0 218.256 1.779 10 30 BDEERN COc1c(F)cc(CC#N)cc1[N+](=O)[O-] ZINC000575709465 387413686 /nfs/dbraw/zinc/41/36/86/387413686.db2.gz YFUFSLSXJQTXOH-UHFFFAOYSA-N 0 0 210.164 1.809 10 30 BDEERN C[C@@H](CC#N)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000130459366 387529606 /nfs/dbraw/zinc/52/96/06/387529606.db2.gz VHWUSYIRTKBTSH-IVZWLZJFSA-N 0 0 210.277 1.314 10 30 BDEERN C[S@@](=O)/N=C/c1cc(F)ccc1O ZINC000575574551 387751797 /nfs/dbraw/zinc/75/17/97/387751797.db2.gz ZIKVIDCEHJITMA-ZQNFCJTASA-N 0 0 201.222 1.244 10 30 BDEERN C=C(Br)Cn1cc(C)[nH]c1=O ZINC000575562432 387703745 /nfs/dbraw/zinc/70/37/45/387703745.db2.gz UUNFSDKMKXYADO-UHFFFAOYSA-N 0 0 217.066 1.806 10 30 BDEERN C=CCSCCNC(=O)[C@H](C)COC ZINC000171535195 387829772 /nfs/dbraw/zinc/82/97/72/387829772.db2.gz OMUDKRLXJBLCBU-SECBINFHSA-N 0 0 217.334 1.304 10 30 BDEERN N#CCc1cc(C#N)c(OC(F)F)cc1O ZINC000575640986 387841552 /nfs/dbraw/zinc/84/15/52/387841552.db2.gz RTAXUGGALACONP-UHFFFAOYSA-N 0 0 224.166 1.931 10 30 BDEERN Cc1nn(C)c(C)c1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000061888749 387848657 /nfs/dbraw/zinc/84/86/57/387848657.db2.gz MNDOZNVAPMDQKT-WDEREUQCSA-N 0 0 246.314 1.459 10 30 BDEERN Cc1c(C(=O)N[C@@H]2CCC[C@@H]2C#N)cnn1C ZINC000061888775 387848813 /nfs/dbraw/zinc/84/88/13/387848813.db2.gz RDLAOJLOYDEMSU-MWLCHTKSSA-N 0 0 232.287 1.151 10 30 BDEERN CC(C)(C)OC(=O)NCc1ccc(C#N)nc1 ZINC000138703571 387866906 /nfs/dbraw/zinc/86/69/06/387866906.db2.gz VJMBHARIHIDJMC-UHFFFAOYSA-N 0 0 233.271 1.978 10 30 BDEERN CCOc1cc(O)c(CC#N)c(C#N)c1 ZINC000575643904 387871214 /nfs/dbraw/zinc/87/12/14/387871214.db2.gz DSHAQZZNDZCNML-UHFFFAOYSA-N 0 0 202.213 1.729 10 30 BDEERN COc1cc([N+](=O)[O-])cc(CC#N)c1C#N ZINC000575650552 387890042 /nfs/dbraw/zinc/89/00/42/387890042.db2.gz XRMNGQSQMVYLJS-UHFFFAOYSA-N 0 0 217.184 1.541 10 30 BDEERN CCOc1cc(CC#N)c(C#N)cc1[N+](=O)[O-] ZINC000575648710 387885616 /nfs/dbraw/zinc/88/56/16/387885616.db2.gz KLCZHWOSSQRPGA-UHFFFAOYSA-N 0 0 231.211 1.931 10 30 BDEERN Cc1cc(C#N)c(CC#N)c([N+](=O)[O-])c1 ZINC000575649783 387888530 /nfs/dbraw/zinc/88/85/30/387888530.db2.gz PGUQUJGAFGFRJL-UHFFFAOYSA-N 0 0 201.185 1.841 10 30 BDEERN C[C@H](NC(=O)c1cc(C#N)c[nH]1)[C@H]1CCCO1 ZINC000175233119 388447465 /nfs/dbraw/zinc/44/74/65/388447465.db2.gz AYBNKHDCHZGXHB-GZMMTYOYSA-N 0 0 233.271 1.184 10 30 BDEERN C#C[C@H]([NH2+]Cc1cnn(C)c1C)C(C)(C)C ZINC000309877479 388468007 /nfs/dbraw/zinc/46/80/07/388468007.db2.gz TWVFFPQEJRQWGS-LBPRGKRZSA-N 0 0 219.332 1.866 10 30 BDEERN COC(=O)CCCNc1nccc(C)c1C#N ZINC000296636946 388601823 /nfs/dbraw/zinc/60/18/23/388601823.db2.gz WDPOOSNKRKLUBA-UHFFFAOYSA-N 0 0 233.271 1.627 10 30 BDEERN CO[C@H]1CCC[C@@H](Nc2nccnc2C#N)C1 ZINC000301787887 388615582 /nfs/dbraw/zinc/61/55/82/388615582.db2.gz QCJVRTCFENQXPS-ZJUUUORDSA-N 0 0 232.287 1.718 10 30 BDEERN Cc1cnc(C(=O)N[C@@H]2CCC[C@@H]2C#N)cn1 ZINC000225122894 388583202 /nfs/dbraw/zinc/58/32/02/388583202.db2.gz FIKRGRAQSFWIKT-NXEZZACHSA-N 0 0 230.271 1.207 10 30 BDEERN CN(C)C(=O)N(C)Cc1ccccc1C#N ZINC000222199146 388584273 /nfs/dbraw/zinc/58/42/73/388584273.db2.gz XUWBSRDZTZBKLX-UHFFFAOYSA-N 0 0 217.272 1.672 10 30 BDEERN CC(C)(C)OC(=O)Nc1ncncc1C#N ZINC000299889598 388619564 /nfs/dbraw/zinc/61/95/64/388619564.db2.gz LNHSKYWYMAYJTH-UHFFFAOYSA-N 0 0 220.232 1.695 10 30 BDEERN C=CCCC(=O)N[C@H]1CCCC[C@H]1CO ZINC000222356034 388631614 /nfs/dbraw/zinc/63/16/14/388631614.db2.gz HFNWQJBQXSNPAK-QWRGUYRKSA-N 0 0 211.305 1.620 10 30 BDEERN N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](O)C2)cc1 ZINC000075156788 388656900 /nfs/dbraw/zinc/65/69/00/388656900.db2.gz MVDDDRMEXJJFES-QWHCGFSZSA-N 0 0 244.294 1.592 10 30 BDEERN C/C=C/C#CC#C/C=C/C=C/[C@@H](O)CO ZINC000225452078 388700157 /nfs/dbraw/zinc/70/01/57/388700157.db2.gz UNVQQCNOPQVYOS-COGAPSSVSA-N 0 0 202.253 1.035 10 30 BDEERN C[C@H](CC1CC1)NC(=O)c1cc(C#N)cn1C ZINC000081536835 388720569 /nfs/dbraw/zinc/72/05/69/388720569.db2.gz KCBRDCBXJRTJKW-SECBINFHSA-N 0 0 231.299 1.815 10 30 BDEERN N#Cc1c[n-]c2c(O)ccc(CC[NH3+])c2c1=O ZINC000095937938 388792205 /nfs/dbraw/zinc/79/22/05/388792205.db2.gz KVBSLFJDSJHHDC-UHFFFAOYSA-N 0 0 229.239 1.019 10 30 BDEERN C[C@@H]1NC(=O)CC[C@@H]1Nc1ccc(C#N)cc1 ZINC000281757119 388806410 /nfs/dbraw/zinc/80/64/10/388806410.db2.gz YISYSYXYBZTVCP-CABZTGNLSA-N 0 0 229.283 1.637 10 30 BDEERN C/C=C/C(=O)c1ncncc1Br ZINC000575465073 388834833 /nfs/dbraw/zinc/83/48/33/388834833.db2.gz AZLFBOLQUUWLME-NSCUHMNNSA-N 0 0 227.061 1.998 10 30 BDEERN CC(C)(C)OC(=O)N[C@]1(C#N)CCCOCC1 ZINC000575496699 388975699 /nfs/dbraw/zinc/97/56/99/388975699.db2.gz OJVLSDKRHZZXJQ-GFCCVEGCSA-N 0 0 240.303 1.974 10 30 BDEERN C=C(C)CN(C)c1nccn(CC(C)C)c1=O ZINC000302047836 533496616 /nfs/dbraw/zinc/49/66/16/533496616.db2.gz NXBCQHRKDNQFMD-UHFFFAOYSA-N 0 0 235.331 1.912 10 30 BDEERN Cc1ccc(N2CC[C@@H](C)[C@@H](O)C2)nc1C#N ZINC000302780131 132266338 /nfs/dbraw/zinc/26/63/38/132266338.db2.gz RCVCJLBWBMSAFX-PWSUYJOCSA-N 0 0 231.299 1.469 10 30 BDEERN C[C@@H](C#N)N1CCN(c2ccc(N)cc2)CC1 ZINC000019669799 132326014 /nfs/dbraw/zinc/32/60/14/132326014.db2.gz LYFNSLSPIMFSSC-NSHDSACASA-N 0 0 230.315 1.303 10 30 BDEERN N#Cc1ccccc1N1CCC(=O)CC1 ZINC000020075537 132329407 /nfs/dbraw/zinc/32/94/07/132329407.db2.gz JPHFIDWGMBVYGY-UHFFFAOYSA-N 0 0 200.241 1.728 10 30 BDEERN N#Cc1ccccc1N1C(=O)CCCC1=O ZINC000020362172 132331377 /nfs/dbraw/zinc/33/13/77/132331377.db2.gz HVSSJPZGFYKNSL-UHFFFAOYSA-N 0 0 214.224 1.602 10 30 BDEERN N#CCN1c2ccc(N)cc2CCC1=O ZINC000035322838 132338259 /nfs/dbraw/zinc/33/82/59/132338259.db2.gz MQTNZIGRLNCWTR-UHFFFAOYSA-N 0 0 201.229 1.072 10 30 BDEERN CC[C@@H]1CN(c2ccc(C#N)cc2N)CCO1 ZINC000036769240 132342570 /nfs/dbraw/zinc/34/25/70/132342570.db2.gz HERWBKQKLDRWLV-LLVKDONJSA-N 0 0 231.299 1.756 10 30 BDEERN C[C@H]1CCCN(c2ncc(N)cc2C#N)C1 ZINC000037758783 132345362 /nfs/dbraw/zinc/34/53/62/132345362.db2.gz WEGIPJYVUDRVDV-VIFPVBQESA-N 0 0 216.288 1.772 10 30 BDEERN O=C[C@H]1CCCCN1c1ccc([N+](=O)[O-])cn1 ZINC000054268135 132363879 /nfs/dbraw/zinc/36/38/79/132363879.db2.gz BRLWKPSRZMCZQL-SNVBAGLBSA-N 0 0 235.243 1.548 10 30 BDEERN C[C@@H]1CCN(c2nccnc2/C(N)=N/O)[C@H](C)C1 ZINC000054381669 132364682 /nfs/dbraw/zinc/36/46/82/132364682.db2.gz LKIUDZHNXRBHQJ-RKDXNWHRSA-N 0 0 249.318 1.196 10 30 BDEERN N#Cc1ccnc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000408456488 133497715 /nfs/dbraw/zinc/49/77/15/133497715.db2.gz IXKWHEMMJLHEAI-PSASIEDQSA-N 0 0 213.244 1.452 10 30 BDEERN O=C(N[C@@H]1C=CCCC1)N1CC(O)(C2CC2)C1 ZINC000330235758 133999041 /nfs/dbraw/zinc/99/90/41/133999041.db2.gz HBCYFFPUEVRLFH-LLVKDONJSA-N 0 0 236.315 1.466 10 30 BDEERN C[C@H]1CCN(C(=O)NCCC#N)C[C@H](C)C1 ZINC000336582214 134150515 /nfs/dbraw/zinc/15/05/15/134150515.db2.gz FDJMIAIVWMQFFK-WDEREUQCSA-N 0 0 223.320 1.978 10 30 BDEERN Cc1cc(N2CC[C@H]([C@@H](C)O)C2)c(C#N)c(C)n1 ZINC000167735486 134153693 /nfs/dbraw/zinc/15/36/93/134153693.db2.gz FHGRHFNCGIVFKT-NEPJUHHUSA-N 0 0 245.326 1.777 10 30 BDEERN COc1cc(NCC#N)c([N+](=O)[O-])cc1OC ZINC000302756285 134158116 /nfs/dbraw/zinc/15/81/16/134158116.db2.gz IRERKYQSMVVIAM-UHFFFAOYSA-N 0 0 237.215 1.547 10 30 BDEERN C#CCNC(=O)CNc1c(C)cccc1[N+](=O)[O-] ZINC000302712049 134158306 /nfs/dbraw/zinc/15/83/06/134158306.db2.gz DSZBJBZSFPCIHC-UHFFFAOYSA-N 0 0 247.254 1.065 10 30 BDEERN C=CCOCCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000173714678 134274612 /nfs/dbraw/zinc/27/46/12/134274612.db2.gz YPHITPKSNIOTNI-RYUDHWBXSA-N 0 0 241.331 1.605 10 30 BDEERN COc1cccc(CN[C@H]2CCC[C@H]2C#N)n1 ZINC000224387393 134346270 /nfs/dbraw/zinc/34/62/70/134346270.db2.gz YZKZTZCJRACGQR-JQWIXIFHSA-N 0 0 231.299 1.872 10 30 BDEERN COC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000225122755 134351099 /nfs/dbraw/zinc/35/10/99/134351099.db2.gz FGXKPVLEIKGAIS-BDAKNGLRSA-N 0 0 210.277 1.220 10 30 BDEERN COC(C)(C)C(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000225122719 134351143 /nfs/dbraw/zinc/35/11/43/134351143.db2.gz FGXKPVLEIKGAIS-RKDXNWHRSA-N 0 0 210.277 1.220 10 30 BDEERN Cc1cnc([C@@H](C)Nc2nccnc2C#N)o1 ZINC000226547783 134366238 /nfs/dbraw/zinc/36/62/38/134366238.db2.gz OQFHBVNJBLUCJV-MRVPVSSYSA-N 0 0 229.243 1.818 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCC(=O)NC1CCCCC1 ZINC000408109245 134394118 /nfs/dbraw/zinc/39/41/18/134394118.db2.gz XOCDTGVDTFJTFV-DGCLKSJQSA-N 0 0 249.358 1.717 10 30 BDEERN CC(C)C(=O)N[C@H]1CCCN(CC2(C#N)CC2)C1 ZINC000408110911 134395218 /nfs/dbraw/zinc/39/52/18/134395218.db2.gz WPBCDGLCCRNVCC-LBPRGKRZSA-N 0 0 249.358 1.527 10 30 BDEERN C#C[C@@H](C)NC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000185960874 134398137 /nfs/dbraw/zinc/39/81/37/134398137.db2.gz GBRNNBWXPYGIHE-SNVBAGLBSA-N 0 0 246.314 1.320 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)Cc1cccc(OCC#N)c1 ZINC000089761253 134428296 /nfs/dbraw/zinc/42/82/96/134428296.db2.gz CGRJJNOYBKJUAN-GXFFZTMASA-N 0 0 244.294 1.656 10 30 BDEERN CC[C@H](CC#N)NC(=O)N1CCC(OC)CC1 ZINC000408284348 134672360 /nfs/dbraw/zinc/67/23/60/134672360.db2.gz XIYYAEGKVRTXGH-SNVBAGLBSA-N 0 0 239.319 1.499 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C1=CCOCC1 ZINC000408313797 134705456 /nfs/dbraw/zinc/70/54/56/134705456.db2.gz MZZDHXXXERQOME-GHMZBOCLSA-N 0 0 220.272 1.142 10 30 BDEERN CCN(CCC#N)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000408328565 134723256 /nfs/dbraw/zinc/72/32/56/134723256.db2.gz JPZSAYBCXGFRKB-GHMZBOCLSA-N 0 0 224.304 1.564 10 30 BDEERN Cc1c(C(=O)N[C@@H]2CCC[C@H]2C#N)cnn1C ZINC000061888777 134804291 /nfs/dbraw/zinc/80/42/91/134804291.db2.gz RDLAOJLOYDEMSU-GXSJLCMTSA-N 0 0 232.287 1.151 10 30 BDEERN N#CCN1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000195510176 134843391 /nfs/dbraw/zinc/84/33/91/134843391.db2.gz MOUKHIQFYNHUGD-NSHDSACASA-N 0 0 245.330 1.665 10 30 BDEERN C=C(Cl)CN1CCCC[C@H]1C(=O)OC ZINC000105980359 134862484 /nfs/dbraw/zinc/86/24/84/134862484.db2.gz UPKAMYHYMWORRH-VIFPVBQESA-N 0 0 217.696 1.766 10 30 BDEERN COc1cccc([C@H]2CN([C@@H](C)C#N)CCO2)c1 ZINC000248459162 135012201 /nfs/dbraw/zinc/01/22/01/135012201.db2.gz NLICZKAOLGWTLA-SMDDNHRTSA-N 0 0 246.310 1.981 10 30 BDEERN C[C@H](C(=O)N1CCN(C)[C@@H](C#N)C1)C(C)(C)C ZINC000335447589 135015055 /nfs/dbraw/zinc/01/50/55/135015055.db2.gz WSJNRKKVIKZWMQ-MNOVXSKESA-N 0 0 237.347 1.335 10 30 BDEERN N#C[C@H]1CN(C[C@H]2Cc3ccccc3O2)CCO1 ZINC000250853577 135059346 /nfs/dbraw/zinc/05/93/46/135059346.db2.gz NXPXEEYTWQFCMR-OLZOCXBDSA-N 0 0 244.294 1.214 10 30 BDEERN C[C@H](C#N)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O ZINC000253097025 135120846 /nfs/dbraw/zinc/12/08/46/135120846.db2.gz RDUFOWWUTZMDJZ-YVECIDJPSA-N 0 0 222.332 1.914 10 30 BDEERN C=C(C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000121543047 135224953 /nfs/dbraw/zinc/22/49/53/135224953.db2.gz OWXKDXUNZDFQBN-UWVGGRQHSA-N 0 0 205.257 1.514 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)c1ccncc1F ZINC000086316345 135490724 /nfs/dbraw/zinc/49/07/24/135490724.db2.gz YNIVPKLEDXTFTE-LDYMZIIASA-N 0 0 233.246 1.643 10 30 BDEERN N#Cc1ncn(C[C@H]2Cc3ccccc3O2)n1 ZINC000090877400 135555684 /nfs/dbraw/zinc/55/56/84/135555684.db2.gz ZHWFOVZEOMWXAC-SNVBAGLBSA-N 0 0 226.239 1.153 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)N1CCCC1 ZINC000091968381 135568206 /nfs/dbraw/zinc/56/82/06/135568206.db2.gz HOPFCNONBWKMPS-UWVGGRQHSA-N 0 0 207.277 1.484 10 30 BDEERN C[C@H](CC1CC1)NC(=O)c1ccnc(C#N)c1 ZINC000193247018 135588083 /nfs/dbraw/zinc/58/80/83/135588083.db2.gz ZCKWWEUHVZSRJM-SECBINFHSA-N 0 0 229.283 1.872 10 30 BDEERN CC(C)CCOc1ncccc1/C(N)=N/O ZINC000019475185 166882984 /nfs/dbraw/zinc/88/29/84/166882984.db2.gz VJPRRJBNNXGNHL-UHFFFAOYSA-N 0 0 223.276 1.601 10 30 BDEERN Cc1cc(N2CCCC[C@H]2C=O)ccn1 ZINC000229587982 397768128 /nfs/dbraw/zinc/76/81/28/397768128.db2.gz BZTNMENVUYBZAV-LBPRGKRZSA-N 0 0 204.273 1.948 10 30 BDEERN CC[C@H](C#N)N(CCOC)[C@@H](C)COC ZINC000043556776 171219926 /nfs/dbraw/zinc/21/99/26/171219926.db2.gz OBKVGSXQNFSQAW-WDEREUQCSA-N 0 0 214.309 1.272 10 30 BDEERN COc1cccc(C#N)c1OC[C@H]1CO1 ZINC000602993618 398085754 /nfs/dbraw/zinc/08/57/54/398085754.db2.gz QPQFUKCQEZJXOZ-SECBINFHSA-N 0 0 205.213 1.344 10 30 BDEERN C[C@H](C#N)S(=O)(=O)N[C@H]1CCC[C@@H](C)CC1 ZINC000235272683 398125603 /nfs/dbraw/zinc/12/56/03/398125603.db2.gz BLVPQPXGTOBQID-MXWKQRLJSA-N 0 0 244.360 1.787 10 30 BDEERN CCOC(=O)Cc1cc(CC)c(C#N)c(CO)c1 ZINC000575386430 398129441 /nfs/dbraw/zinc/12/94/41/398129441.db2.gz VXIKCPYUOYQRGM-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCS[C@@H](C)C1 ZINC000300947216 487558846 /nfs/dbraw/zinc/55/88/46/487558846.db2.gz FNPUMIZSSIRKAG-YUMQZZPRSA-N 0 0 201.291 1.063 10 30 BDEERN CC(C)OCCOc1ccccc1C#CCO ZINC000049260943 167247906 /nfs/dbraw/zinc/24/79/06/167247906.db2.gz FJEBETTYPGWFKX-UHFFFAOYSA-N 0 0 234.295 1.834 10 30 BDEERN C=CCNC(=O)[C@H](CO)c1ccccc1 ZINC000238695786 487596020 /nfs/dbraw/zinc/59/60/20/487596020.db2.gz HXPOIYSZTGVGKU-LLVKDONJSA-N 0 0 205.257 1.065 10 30 BDEERN C#CCC(CC#C)NC(=O)OC(C)(C)C ZINC000039093463 166118178 /nfs/dbraw/zinc/11/81/78/166118178.db2.gz OETVIAYXAPEIHH-UHFFFAOYSA-N 0 0 207.273 1.926 10 30 BDEERN C#CCNC(=O)[C@H](C)Sc1ccccc1N ZINC000020422206 166184506 /nfs/dbraw/zinc/18/45/06/166184506.db2.gz VWSKRYSHYKOZNF-VIFPVBQESA-N 0 0 234.324 1.499 10 30 BDEERN C#CCN[C@@H](c1cccs1)c1nccn1C ZINC000037184839 166190274 /nfs/dbraw/zinc/19/02/74/166190274.db2.gz MCRAKJCPDMHYFH-NSHDSACASA-N 0 0 231.324 1.794 10 30 BDEERN C#CCOc1cc(OCC#CCC)ncn1 ZINC000038875200 166197523 /nfs/dbraw/zinc/19/75/23/166197523.db2.gz NINOHKMEEQDENV-UHFFFAOYSA-N 0 0 216.240 1.281 10 30 BDEERN C#CCn1cnc(-c2ccc(C#N)cc2)c1N ZINC000103500383 166207442 /nfs/dbraw/zinc/20/74/42/166207442.db2.gz RTRRCQMXVSMECC-UHFFFAOYSA-N 0 0 222.251 1.637 10 30 BDEERN C#C[C@H](CCC)N[S@@](=O)C(C)(C)C ZINC000096034566 166218901 /nfs/dbraw/zinc/21/89/01/166218901.db2.gz PBQMSGZEWSDIDX-NOZJJQNGSA-N 0 0 201.335 1.840 10 30 BDEERN C=CCN1Cc2ccccc2O[C@@H](C)C1=O ZINC000064542461 166361023 /nfs/dbraw/zinc/36/10/23/166361023.db2.gz PYEWKTVGKABUMJ-JTQLQIEISA-N 0 0 217.268 1.982 10 30 BDEERN C=CCNC(=O)CCCc1ccc(N)cc1 ZINC000049816912 166363803 /nfs/dbraw/zinc/36/38/03/166363803.db2.gz ZNGHRSNGIHHHJO-UHFFFAOYSA-N 0 0 218.300 1.894 10 30 BDEERN C=CCNC(=O)COc1c(C)cc(CO)cc1C ZINC000020425147 166370409 /nfs/dbraw/zinc/37/04/09/166370409.db2.gz SXAGNPARMXRIBM-UHFFFAOYSA-N 0 0 249.310 1.477 10 30 BDEERN C=CCNC(=O)[C@@H](C)Nc1cc(C#N)ccc1C ZINC000050430302 166382960 /nfs/dbraw/zinc/38/29/60/166382960.db2.gz MGCPXCXWWKATDN-LLVKDONJSA-N 0 0 243.310 1.969 10 30 BDEERN C=CCNC(=O)[C@H](C#N)Cc1ccccc1 ZINC000044812593 166387524 /nfs/dbraw/zinc/38/75/24/166387524.db2.gz KNMLOFLSPRWNRY-LBPRGKRZSA-N 0 0 214.268 1.671 10 30 BDEERN C=CCNC(=O)[C@H]1CNc2ccccc2O1 ZINC000019478361 166390615 /nfs/dbraw/zinc/39/06/15/166390615.db2.gz DEIJIEBZENHCFC-LLVKDONJSA-N 0 0 218.256 1.162 10 30 BDEERN C=CCNC(=O)c1cc(Cl)c2n[nH]cc2n1 ZINC000089219620 166391949 /nfs/dbraw/zinc/39/19/49/166391949.db2.gz MLTCOPFRKDBGDJ-UHFFFAOYSA-N 0 0 236.662 1.527 10 30 BDEERN C=CCNC(=O)c1ccc(N)c(OC)c1 ZINC000036292909 166393955 /nfs/dbraw/zinc/39/39/55/166393955.db2.gz KRVHFWBAEICMSN-UHFFFAOYSA-N 0 0 206.245 1.193 10 30 BDEERN C=CCNc1c2n[nH]cc2ncc1C(C)=O ZINC000082036091 166407483 /nfs/dbraw/zinc/40/74/83/166407483.db2.gz FJWWAURXLOKTOJ-UHFFFAOYSA-N 0 0 216.244 1.758 10 30 BDEERN CC(C)NC(=O)CNc1ccc(C#N)cc1N ZINC000036781692 167060360 /nfs/dbraw/zinc/06/03/60/167060360.db2.gz YCRJDOJDQQPWEA-UHFFFAOYSA-N 0 0 232.287 1.077 10 30 BDEERN CC(C)OCCOc1cccc(C#CCO)c1 ZINC000049260947 167248016 /nfs/dbraw/zinc/24/80/16/167248016.db2.gz CWXDWMMQILDSOH-UHFFFAOYSA-N 0 0 234.295 1.834 10 30 BDEERN CC(C)[C@@H](C#N)C(=O)N1CCO[C@@H](C)C1 ZINC000044808957 167341090 /nfs/dbraw/zinc/34/10/90/167341090.db2.gz DKWBRZUURHRLCN-VHSXEESVSA-N 0 0 210.277 1.029 10 30 BDEERN CCN(CC/C(N)=N/O)C(=O)c1ccc(C)o1 ZINC000042453926 169806468 /nfs/dbraw/zinc/80/64/68/169806468.db2.gz PXHFNFLOXJPOOM-UHFFFAOYSA-N 0 0 239.275 1.187 10 30 BDEERN CC1=C(C)C(=O)c2c(N)cccc2C1=O ZINC000075601823 168079785 /nfs/dbraw/zinc/07/97/85/168079785.db2.gz IZBVPQINAINBLK-UHFFFAOYSA-N 0 0 201.225 1.984 10 30 BDEERN CC1=C(C)C(=O)N(Cc2cccc(C#N)c2)C1=O ZINC000071152089 168080300 /nfs/dbraw/zinc/08/03/00/168080300.db2.gz QZSRPWGIQHHMEN-UHFFFAOYSA-N 0 0 240.262 1.763 10 30 BDEERN CC1CC(=O)N([C@@H]2CCC[C@@H]2C#N)C(=O)C1 ZINC000061890040 168138700 /nfs/dbraw/zinc/13/87/00/168138700.db2.gz VODPESPECKVJBA-NXEZZACHSA-N 0 0 220.272 1.464 10 30 BDEERN CCC(C)(C)N=C(NC#N)NCc1ccncc1 ZINC000033855194 168288775 /nfs/dbraw/zinc/28/87/75/168288775.db2.gz ZSYPHXYNDHUJGW-UHFFFAOYSA-N 0 0 245.330 1.786 10 30 BDEERN CCNC(=O)CCN(C)c1cccc(C#N)c1 ZINC000059184023 170050380 /nfs/dbraw/zinc/05/03/80/170050380.db2.gz VCRCQAFBACTZQH-UHFFFAOYSA-N 0 0 231.299 1.521 10 30 BDEERN CCNC(=O)CN(CC)c1ccc(C#N)cc1N ZINC000042370324 170057483 /nfs/dbraw/zinc/05/74/83/170057483.db2.gz XJUDIIKNKSPSRF-UHFFFAOYSA-N 0 0 246.314 1.103 10 30 BDEERN CCNC(=O)[C@H](C)Nc1ccc(CC#N)cc1 ZINC000048695437 170096802 /nfs/dbraw/zinc/09/68/02/170096802.db2.gz YCFBMTYKYKONGL-JTQLQIEISA-N 0 0 231.299 1.689 10 30 BDEERN CCN[C@@H](C#N)CCOc1ccc2c(c1)OCO2 ZINC000062444037 170137714 /nfs/dbraw/zinc/13/77/14/170137714.db2.gz ZBBMPVMMZGLSPO-SNVBAGLBSA-N 0 0 248.282 1.686 10 30 BDEERN CCN[C@H](C#N)CCOc1ccccc1OC ZINC000062446695 170156203 /nfs/dbraw/zinc/15/62/03/170156203.db2.gz PXMWTYVAZGPXCB-NSHDSACASA-N 0 0 234.299 1.966 10 30 BDEERN CCOC(=O)C(C)N=Nc1ccc(Cl)nn1 ZINC000000153012 170182228 /nfs/dbraw/zinc/18/22/28/170182228.db2.gz JOVFXFVDIBNVDU-IZZDOVSWSA-N 0 0 242.666 1.481 10 30 BDEERN CCOC(=O)c1cc(C)c2[n-]n(C)cc-2c1=O ZINC000211830262 170192441 /nfs/dbraw/zinc/19/24/41/170192441.db2.gz IQYRUDLQIRKAHU-ZETCQYMHSA-N 0 0 234.255 1.209 10 30 BDEERN CCOC(=O)CNCc1ccc(C#N)cc1F ZINC000037564096 170225441 /nfs/dbraw/zinc/22/54/41/170225441.db2.gz XMBUBEXQSZKFPM-UHFFFAOYSA-N 0 0 236.246 1.350 10 30 BDEERN CCOC(=O)N(C)c1cccc(/C(N)=N/O)c1 ZINC000061952639 170237882 /nfs/dbraw/zinc/23/78/82/170237882.db2.gz JKYJPSDMHWFSBG-UHFFFAOYSA-N 0 0 237.259 1.374 10 30 BDEERN CCOC(=O)[C@@H]1C(=O)O[C@@](C)(CC)[C@@H]1C#N ZINC000005164751 170256855 /nfs/dbraw/zinc/25/68/55/170256855.db2.gz VKSAXPHYTIKLDK-XLDPMVHQSA-N 0 0 225.244 1.031 10 30 BDEERN CCOC(=O)[C@H](C#N)Cc1cccc(O)c1 ZINC000074468188 170263426 /nfs/dbraw/zinc/26/34/26/170263426.db2.gz IFLXMKUSLMAWMZ-JTQLQIEISA-N 0 0 219.240 1.638 10 30 BDEERN CCOC(=O)[C@]1(Cc2ccccc2)CO1 ZINC000040640228 170285657 /nfs/dbraw/zinc/28/56/57/170285657.db2.gz OJTHOWOLLNUERM-LBPRGKRZSA-N 0 0 206.241 1.561 10 30 BDEERN CCOCCC(=O)Nc1ccc(N)cc1C#N ZINC000053732657 170363096 /nfs/dbraw/zinc/36/30/96/170363096.db2.gz DOJZMMQLSQSAOV-UHFFFAOYSA-N 0 0 233.271 1.506 10 30 BDEERN CCO[C@@]12N=C(C)CC[C@@]1(C#N)CCO2 ZINC000135728689 170496403 /nfs/dbraw/zinc/49/64/03/170496403.db2.gz DPKYVDAYUDDCJY-QWRGUYRKSA-N 0 0 208.261 1.862 10 30 BDEERN CCS(=O)(=O)c1ccc([C@@H](C#N)CO)cc1 ZINC000063064250 170624474 /nfs/dbraw/zinc/62/44/74/170624474.db2.gz DCNJWBFVJXFSLS-JTQLQIEISA-N 0 0 239.296 1.080 10 30 BDEERN CC[C@H](C)N=C(NC#N)Nc1cccnc1 ZINC000026576765 171246544 /nfs/dbraw/zinc/24/65/44/171246544.db2.gz MONUTWSAYFVBSJ-VIFPVBQESA-N 0 0 217.276 1.719 10 30 BDEERN CCn1nnc(C#N)c1-c1cccs1 ZINC000062297091 172285276 /nfs/dbraw/zinc/28/52/76/172285276.db2.gz CSIPDNAIFQJXOD-UHFFFAOYSA-N 0 0 204.258 1.898 10 30 BDEERN CN(C(=O)OC(C)(C)C)[C@H](C#N)CCCCO ZINC000071973217 172324851 /nfs/dbraw/zinc/32/48/51/172324851.db2.gz WWXILGKOKLUERN-JTQLQIEISA-N 0 0 242.319 1.908 10 30 BDEERN CN(C)/C=C\C(=O)c1ccc2c(c1)OCO2 ZINC000033371889 172350699 /nfs/dbraw/zinc/35/06/99/172350699.db2.gz DQXBTVFTJSCGEJ-WAYWQWQTSA-N 0 0 219.240 1.673 10 30 BDEERN CN1CC[C@@](C#N)(NCc2ccccc2)C1 ZINC000061990928 173135538 /nfs/dbraw/zinc/13/55/38/173135538.db2.gz ZDRNSSLEXFRARM-ZDUSSCGKSA-N 0 0 215.300 1.374 10 30 BDEERN CN1CCc2cc([C@@H](C#N)NC3CC3)ccc21 ZINC000050287431 173171752 /nfs/dbraw/zinc/17/17/52/173171752.db2.gz MINSUJBIGMECQC-CYBMUJFWSA-N 0 0 227.311 1.996 10 30 BDEERN CNC(=O)C1CN(c2ccc(Cl)cc2C#N)C1 ZINC000302192934 173227065 /nfs/dbraw/zinc/22/70/65/173227065.db2.gz CFQXHFPRJLQPPD-UHFFFAOYSA-N 0 0 249.701 1.394 10 30 BDEERN CNC(=O)CNc1ccc(C#N)c(Cl)c1 ZINC000011721849 173278710 /nfs/dbraw/zinc/27/87/10/173278710.db2.gz ZAEGPGRSXTZIEX-UHFFFAOYSA-N 0 0 223.663 1.370 10 30 BDEERN CNC(=O)O/N=C\[C@]1(C)SC[C@@H](C)S1 ZINC000005735838 173293316 /nfs/dbraw/zinc/29/33/16/173293316.db2.gz GHFMMRFMDHDOBP-OHGZJSFGSA-N 0 0 234.346 1.913 10 30 BDEERN CNC(=O)O/N=C/[C@]1(C)SC[C@H](C)S1 ZINC000005752108 173293437 /nfs/dbraw/zinc/29/34/37/173293437.db2.gz GHFMMRFMDHDOBP-HDHNCBKCSA-N 0 0 234.346 1.913 10 30 BDEERN CNC(=O)[C@H](C)Nc1cc(C)ccc1C#N ZINC000051579760 173304119 /nfs/dbraw/zinc/30/41/19/173304119.db2.gz OXJJSHFGQLAMHN-VIFPVBQESA-N 0 0 217.272 1.413 10 30 BDEERN CNC(=O)c1ccc(OC2CC2)cc1C#N ZINC000095721284 173311133 /nfs/dbraw/zinc/31/11/33/173311133.db2.gz MOMVLBPNYCSGRA-UHFFFAOYSA-N 0 0 216.240 1.459 10 30 BDEERN CNC(=S)N/N=C/c1cccc(Cl)c1 ZINC000003287111 173316224 /nfs/dbraw/zinc/31/62/24/173316224.db2.gz VNRZDPJPCLSJRN-WUXMJOGZSA-N 0 0 227.720 1.768 10 30 BDEERN CN[C@H](C#N)COc1cc(C)cc(C)c1 ZINC000019666276 173441199 /nfs/dbraw/zinc/44/11/99/173441199.db2.gz MLNITLZJSOHBND-LLVKDONJSA-N 0 0 204.273 1.794 10 30 BDEERN COC(=O)CC(=O)Nc1ccc(C#N)cc1 ZINC000057498949 173520838 /nfs/dbraw/zinc/52/08/38/173520838.db2.gz UUTPHDJQYICMCY-UHFFFAOYSA-N 0 0 218.212 1.060 10 30 BDEERN COC(=O)[C@@H](C)NC1=NC2(CCCC2)CS1 ZINC000053066078 173665496 /nfs/dbraw/zinc/66/54/96/173665496.db2.gz BBMDQHMHUKVYQH-MRVPVSSYSA-N 0 0 242.344 1.553 10 30 BDEERN COC(=O)c1cc2c(cccc2C#N)[nH]1 ZINC000259630217 173863871 /nfs/dbraw/zinc/86/38/71/173863871.db2.gz ILLWGOUKAGIQES-UHFFFAOYSA-N 0 0 200.197 1.826 10 30 BDEERN COCCCN(CCOC)c1cc(C#N)ccn1 ZINC000042424996 174226900 /nfs/dbraw/zinc/22/69/00/174226900.db2.gz GCYCTLSPAREQRM-UHFFFAOYSA-N 0 0 249.314 1.443 10 30 BDEERN COCCCOc1ccc(/C(N)=N/O)cc1F ZINC000037747406 174257224 /nfs/dbraw/zinc/25/72/24/174257224.db2.gz IXTNHJSKTNHHCJ-UHFFFAOYSA-N 0 0 242.250 1.336 10 30 BDEERN COCCN(CCC#N)C(=O)OCC(C)C ZINC000070845699 174289480 /nfs/dbraw/zinc/28/94/80/174289480.db2.gz UAQONILCHUHZNV-UHFFFAOYSA-N 0 0 228.292 1.641 10 30 BDEERN COCCN(c1ccc(C#N)cc1N)C1CC1 ZINC000042517453 174302485 /nfs/dbraw/zinc/30/24/85/174302485.db2.gz XEYBZCDMHYYLTA-UHFFFAOYSA-N 0 0 231.299 1.756 10 30 BDEERN COCCN[C@H](C#N)c1ccccc1C ZINC000019987210 174339331 /nfs/dbraw/zinc/33/93/31/174339331.db2.gz HSKFFCJWWQLHKN-GFCCVEGCSA-N 0 0 204.273 1.796 10 30 BDEERN COC[C@H](C)C(=O)NC1(C#N)CCCC1 ZINC000103520399 174526578 /nfs/dbraw/zinc/52/65/78/174526578.db2.gz XSHZRPZJEZYCEE-VIFPVBQESA-N 0 0 210.277 1.221 10 30 BDEERN CO[C@@H]1CCC[C@@H](Nc2ccc(C#N)nn2)C1 ZINC000301975120 174747889 /nfs/dbraw/zinc/74/78/89/174747889.db2.gz VRXAJLUWJZYWHF-MWLCHTKSSA-N 0 0 232.287 1.718 10 30 BDEERN COc1cc(C2=CC(=O)C[C@](C)(O)C2)ccc1O ZINC000040175004 174975582 /nfs/dbraw/zinc/97/55/82/174975582.db2.gz KIDMJFSROYOKNV-CQSZACIVSA-N 0 0 248.278 1.898 10 30 BDEERN COc1cc(OC)c(OC)cc1/C=N/N ZINC000007276451 175007338 /nfs/dbraw/zinc/00/73/38/175007338.db2.gz RRUCWUIDHHDDIF-WUXMJOGZSA-N 0 0 210.233 1.005 10 30 BDEERN COc1cc(OC)c([C@H](O)CC#N)c(OC)c1 ZINC000082302703 175007723 /nfs/dbraw/zinc/00/77/23/175007723.db2.gz UZPFNCFTLNZEPY-SECBINFHSA-N 0 0 237.255 1.659 10 30 BDEERN COc1ccc(C=C2C(=O)C=CC2=O)cc1O ZINC000001762775 175085965 /nfs/dbraw/zinc/08/59/65/175085965.db2.gz PGFDOZKCPGCEIK-UHFFFAOYSA-N 0 0 230.219 1.492 10 30 BDEERN COc1ccc(CO)cc1OCCCC#N ZINC000020032477 175113597 /nfs/dbraw/zinc/11/35/97/175113597.db2.gz BGSRSCZDLUPPOQ-UHFFFAOYSA-N 0 0 221.256 1.870 10 30 BDEERN COc1cccc(-c2nnc(/N=C/N(C)C)o2)c1 ZINC000103525468 175237741 /nfs/dbraw/zinc/23/77/41/175237741.db2.gz GMZUZOBWEIIFMQ-MDWZMJQESA-N 0 0 246.270 1.967 10 30 BDEERN COc1cccc(COc2nccnc2C#N)c1 ZINC000054379885 175269746 /nfs/dbraw/zinc/26/97/46/175269746.db2.gz MFZVEJCPMJSNKH-UHFFFAOYSA-N 0 0 241.250 1.936 10 30 BDEERN COc1ccccc1CN1C[C@@H](C#N)CC1=O ZINC000011893956 175326929 /nfs/dbraw/zinc/32/69/29/175326929.db2.gz ZUVVXAMSFNAMAC-SNVBAGLBSA-N 0 0 230.267 1.567 10 30 BDEERN C[C@@H](/C(N)=N/O)N(C)Cc1ccc(F)cc1F ZINC000050884943 175593793 /nfs/dbraw/zinc/59/37/93/175593793.db2.gz LRUVJZDISNIIHZ-ZETCQYMHSA-N 0 0 243.257 1.532 10 30 BDEERN C[C@@H](C#N)N1CCN(C(=O)c2ccsc2)CC1 ZINC000104053818 175597771 /nfs/dbraw/zinc/59/77/71/175597771.db2.gz OINUOVKFPAYRRX-JTQLQIEISA-N 0 0 249.339 1.418 10 30 BDEERN C[C@@H](CC#N)N(C)CC(=O)c1ccc(C#N)cc1 ZINC000063087511 175638016 /nfs/dbraw/zinc/63/80/16/175638016.db2.gz LUGXMDVZUNYDCF-NSHDSACASA-N 0 0 241.294 1.975 10 30 BDEERN C[C@@H](Cc1ccco1)Nc1nccnc1C#N ZINC000054377657 175774467 /nfs/dbraw/zinc/77/44/67/175774467.db2.gz RXRHVGRDKRRGDX-VIFPVBQESA-N 0 0 228.255 1.984 10 30 BDEERN C[C@@H]1CC(=O)NCCN1c1cccc(F)c1C#N ZINC000071889416 176050574 /nfs/dbraw/zinc/05/05/74/176050574.db2.gz JKCPMKJECKVTKT-SECBINFHSA-N 0 0 247.273 1.412 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](N2CCCC[C@@H]2C(N)=O)C1 ZINC000042404926 176218637 /nfs/dbraw/zinc/21/86/37/176218637.db2.gz AMLVCTKZPIKPGE-FDYHWXHSSA-N 0 0 249.358 1.655 10 30 BDEERN C[C@@H]1CC[C@H](C#N)[C@H](N2CCNC(=O)CC2)C1 ZINC000062100461 176219188 /nfs/dbraw/zinc/21/91/88/176219188.db2.gz BSZWSCSFIJOVGZ-IJLUTSLNSA-N 0 0 235.331 1.137 10 30 BDEERN C[C@@H]1CN(Cc2ccccc2C#CCO)CCO1 ZINC000049616209 176308101 /nfs/dbraw/zinc/30/81/01/176308101.db2.gz XVBFYKLYXRGJOX-CYBMUJFWSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@@H]1C[C@@H]1C(=O)NCc1cccc(C#CCO)c1 ZINC000049588162 176386247 /nfs/dbraw/zinc/38/62/47/176386247.db2.gz UYRWBSXPWRSJKK-RISCZKNCSA-N 0 0 243.306 1.303 10 30 BDEERN C[C@H](CC#N)N1C(=O)Cc2ccccc2C1=O ZINC000048247001 176596391 /nfs/dbraw/zinc/59/63/91/176596391.db2.gz GIEMQUJSJXZKIT-SECBINFHSA-N 0 0 228.251 1.514 10 30 BDEERN C[C@H](CNc1cccc(C#N)c1)C(N)=O ZINC000037227304 176687538 /nfs/dbraw/zinc/68/75/38/176687538.db2.gz VSTGUFIOSRHVBF-MRVPVSSYSA-N 0 0 203.245 1.092 10 30 BDEERN C[C@H](S)c1nnc([C@H]2CCCCN2)o1 ZINC000083347547 177026406 /nfs/dbraw/zinc/02/64/06/177026406.db2.gz AXBBQRPNAVPMSO-NKWVEPMBSA-N 0 0 213.306 1.875 10 30 BDEERN C[C@H]1CC[C@H](C#N)[C@H](n2cnc(C#N)n2)C1 ZINC000061842187 177196123 /nfs/dbraw/zinc/19/61/23/177196123.db2.gz QFKGVJWYKJRCPL-IVZWLZJFSA-N 0 0 215.260 1.651 10 30 BDEERN C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1[C@@H]1CCC[C@@H]1C#N ZINC000042428744 177198336 /nfs/dbraw/zinc/19/83/36/177198336.db2.gz DTQYZLFDMSLLAP-WHOHXGKFSA-N 0 0 235.331 1.264 10 30 BDEERN C[C@H]1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=N)O1 ZINC000016991371 177210991 /nfs/dbraw/zinc/21/09/91/177210991.db2.gz WSMUYSMZHDOAOV-UTRUNZKWSA-N 0 0 238.203 1.177 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1cc(C#N)c[nH]1 ZINC000177883202 177299570 /nfs/dbraw/zinc/29/95/70/177299570.db2.gz ICWNPCBQQGNOCL-IUCAKERBSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@H]1C[C@H]1C(=O)NCc1cccc(/C(N)=N/O)c1 ZINC000050223996 177377105 /nfs/dbraw/zinc/37/71/05/177377105.db2.gz ANIOVCRSGNIBKU-GZMMTYOYSA-N 0 0 247.298 1.053 10 30 BDEERN C[C@H]1C[C@H]1C(=O)Nc1ccccc1C#CC[NH3+] ZINC000037550879 177377302 /nfs/dbraw/zinc/37/73/02/177377302.db2.gz ITCNXHBDCKLUIR-CMPLNLGQSA-N 0 0 228.295 1.591 10 30 BDEERN C[C@H]1Cc2ccccc2N1C/C(N)=N/O ZINC000019514274 177390410 /nfs/dbraw/zinc/39/04/10/177390410.db2.gz RWHYXAWJOYZXTP-QMMMGPOBSA-N 0 0 205.261 1.184 10 30 BDEERN C[S@@](=O)CCC(=O)Nc1cccc(C#N)c1 ZINC000084266535 177491885 /nfs/dbraw/zinc/49/18/85/177491885.db2.gz CNLGVXVCRJJZGQ-INIZCTEOSA-N 0 0 236.296 1.265 10 30 BDEERN C=C1CCN(C(=O)[C@@H]2CC(F)(F)CN2)CC1 ZINC000201502268 487685935 /nfs/dbraw/zinc/68/59/35/487685935.db2.gz GURSZYCYPPDDFW-VIFPVBQESA-N 0 0 230.258 1.162 10 30 BDEERN Cc1cc(NC[C@H]2CCC[C@H]2O)c(C#N)cn1 ZINC000398966409 267299865 /nfs/dbraw/zinc/29/98/65/267299865.db2.gz RLXOXHQIMBOTNA-ZWNOBZJWSA-N 0 0 231.299 1.257 10 30 BDEERN C#CCN1CCN(c2ccc(C)c(C#N)n2)CC1 ZINC000302675822 323313874 /nfs/dbraw/zinc/31/38/74/323313874.db2.gz UHLYIDRMAYOSLA-UHFFFAOYSA-N 0 0 240.310 1.017 10 30 BDEERN N#Cc1cccc([C@@H]2CNC(=O)C23CCC3)c1 ZINC000536949886 323951930 /nfs/dbraw/zinc/95/19/30/323951930.db2.gz CDSQAISKDTURGZ-LBPRGKRZSA-N 0 0 226.279 1.942 10 30 BDEERN CC[C@](C)(C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217704995 324051281 /nfs/dbraw/zinc/05/12/81/324051281.db2.gz JKCIPGLZZVRXBR-WCABBAIRSA-N 0 0 210.277 1.362 10 30 BDEERN Cc1cc(=O)c(C(=O)N[C@H]2CCC[C@H]2C#N)c[nH]1 ZINC000225291135 324197531 /nfs/dbraw/zinc/19/75/31/324197531.db2.gz ZHVKZTJSEVEIFG-ONGXEEELSA-N 0 0 245.282 1.105 10 30 BDEERN C[C@@H]1C[C@@H](CNc2cc(C#N)ncn2)C[C@H](C)O1 ZINC000543877270 325119823 /nfs/dbraw/zinc/11/98/23/325119823.db2.gz UDIUGJYNLXITKO-JGPRNRPPSA-N 0 0 246.314 1.386 10 30 BDEERN C[C@@H]1CC(CNc2cc(C#N)ncn2)C[C@@H](C)O1 ZINC000543877271 325120083 /nfs/dbraw/zinc/12/00/83/325120083.db2.gz UDIUGJYNLXITKO-NXEZZACHSA-N 0 0 246.314 1.386 10 30 BDEERN C[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000252659918 325689816 /nfs/dbraw/zinc/68/98/16/325689816.db2.gz MFMMBIXDVWNZLN-VLEAKVRGSA-N 0 0 222.288 1.220 10 30 BDEERN CS(=O)(=O)OC1CCC2(CC2)CC1 ZINC000147980235 488077480 /nfs/dbraw/zinc/07/74/80/488077480.db2.gz FHMZNRLXFCXSOQ-UHFFFAOYSA-N 0 0 204.291 1.685 10 30 BDEERN CCOC(C#CC(OCC)OCC)OCC ZINC000002539648 521620956 /nfs/dbraw/zinc/62/09/56/521620956.db2.gz QJVVNQLFPMBGLC-UHFFFAOYSA-N 0 0 230.304 1.788 10 30 BDEERN COC(=O)CC[C@H](C#N)c1cc(C)ccn1 ZINC000057354501 523115532 /nfs/dbraw/zinc/11/55/32/523115532.db2.gz WDHVZVRQMOCAEZ-SNVBAGLBSA-N 0 0 218.256 1.950 10 30 BDEERN C=CCN(CCO)c1nc(C2CC2)ns1 ZINC000158673339 534832961 /nfs/dbraw/zinc/83/29/61/534832961.db2.gz ASKMNRZSVRYUKD-UHFFFAOYSA-N 0 0 225.317 1.400 10 30 BDEERN C=CCN(CCO)c1ncc(C)cc1[N+](=O)[O-] ZINC000078669744 534833190 /nfs/dbraw/zinc/83/31/90/534833190.db2.gz LRICECFDMRSIEV-UHFFFAOYSA-N 0 0 237.259 1.283 10 30 BDEERN C=CCN(CCO)c1ncnc(CC)c1F ZINC000218042145 534833983 /nfs/dbraw/zinc/83/39/83/534833983.db2.gz KTLKWBJXVFINAY-UHFFFAOYSA-N 0 0 225.267 1.163 10 30 BDEERN CCC1(C(=O)N2CCN(C)[C@H](C#N)C2)CCCC1 ZINC000336060504 535230333 /nfs/dbraw/zinc/23/03/33/535230333.db2.gz YXJSNGYTMMPBIR-GFCCVEGCSA-N 0 0 249.358 1.623 10 30 BDEERN CCOC(=O)[C@@H]1C(=O)O[C@@](C)(CC)[C@H]1C#N ZINC000005164753 535502871 /nfs/dbraw/zinc/50/28/71/535502871.db2.gz VKSAXPHYTIKLDK-RNSXUZJQSA-N 0 0 225.244 1.031 10 30 BDEERN CCO[C@@H]1C[C@H](O)C12CCN([C@@H](C)C#N)CC2 ZINC000181907075 535522100 /nfs/dbraw/zinc/52/21/00/535522100.db2.gz ZZJNOGTVVCXQIK-SDDRHHMPSA-N 0 0 238.331 1.150 10 30 BDEERN CCn1nncc1C(=O)N[C@@H](C)CC1CC1 ZINC000328815400 535920978 /nfs/dbraw/zinc/92/09/78/535920978.db2.gz GPQIODHATRENSB-QMMMGPOBSA-N 0 0 222.292 1.791 10 30 BDEERN C#CC(=O)C1(NC(=O)OC(C)(C)C)CC1 ZINC000118142244 537926376 /nfs/dbraw/zinc/92/63/76/537926376.db2.gz GYHJPTNPWDXBDT-UHFFFAOYSA-N 0 0 209.245 1.246 10 30 BDEERN C#Cc1nc2cc(Br)cnc2[nH]1 ZINC000685963778 566487692 /nfs/dbraw/zinc/48/76/92/566487692.db2.gz GPVSZPFSVMYTNY-UHFFFAOYSA-N 0 0 222.045 1.702 10 30 BDEERN C=C(C)Cn1cc(N)c(C(=O)OCC)n1 ZINC000711257354 582457387 /nfs/dbraw/zinc/45/73/87/582457387.db2.gz PYZZUHDACALMEZ-UHFFFAOYSA-N 0 0 209.249 1.218 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]12CCc1ccccc12 ZINC000234587977 582460266 /nfs/dbraw/zinc/46/02/66/582460266.db2.gz SICSOLUTLDSICO-VXGBXAGGSA-N 0 0 238.670 1.966 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]1(C)CC1CC1 ZINC000234590876 582461077 /nfs/dbraw/zinc/46/10/77/582461077.db2.gz CKFOVPLRZPAZRT-IUCAKERBSA-N 0 0 204.653 1.684 10 30 BDEERN COC(=O)[C@@]1(C(C)C)OC12CC(OC)C2 ZINC000234680973 582482538 /nfs/dbraw/zinc/48/25/38/582482538.db2.gz ODMBIPLTBUIUMA-BOBPJJCASA-N 0 0 214.261 1.132 10 30 BDEERN CCOC(=O)[C@@H]1O[C@@]12CCC[C@H](OC)C2 ZINC000300214405 582496902 /nfs/dbraw/zinc/49/69/02/582496902.db2.gz QRUYZFHVQYIQSS-ATZCPNFKSA-N 0 0 214.261 1.276 10 30 BDEERN O=S1(=O)CC[C@@H](S)c2ccccc21 ZINC000147710615 583709108 /nfs/dbraw/zinc/70/91/08/583709108.db2.gz HUBAEUBEKHXPPO-MRVPVSSYSA-N 0 0 214.311 1.835 10 30 BDEERN COC[C@@H](C)C(=O)[C@@H](C#N)c1ccccn1 ZINC000103638109 586171109 /nfs/dbraw/zinc/17/11/09/586171109.db2.gz XPAHBSPJELESED-ZJUUUORDSA-N 0 0 218.256 1.540 10 30 BDEERN O=C1Nc2cc(F)c(F)cc2[C@@H]1S ZINC000757159807 586430625 /nfs/dbraw/zinc/43/06/25/586430625.db2.gz XVLKPJSTEZEBRY-ZETCQYMHSA-N 0 0 201.197 1.888 10 30 BDEERN C=C(Cl)CN1CCN(CCOCC)[C@@H](C)C1 ZINC000105914255 588229486 /nfs/dbraw/zinc/22/94/86/588229486.db2.gz NVMSLHFQDPHGIZ-LBPRGKRZSA-N 0 0 246.782 1.782 10 30 BDEERN C[C@H](O)c1ccn(Cc2cccc(C#N)c2)n1 ZINC000128865365 591170561 /nfs/dbraw/zinc/17/05/61/591170561.db2.gz SBWXIPFOOCWMMC-JTQLQIEISA-N 0 0 227.267 1.856 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)n1ccnc1 ZINC000130006121 591428978 /nfs/dbraw/zinc/42/89/78/591428978.db2.gz CYWALSSVBIQUML-DTWKUNHWSA-N 0 0 204.233 1.133 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cccc(F)n1 ZINC000131256639 591579303 /nfs/dbraw/zinc/57/93/03/591579303.db2.gz ZWHAKIHBVMFQGZ-BDAKNGLRSA-N 0 0 233.246 1.643 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000131638106 591631263 /nfs/dbraw/zinc/63/12/63/591631263.db2.gz DDJLMIFZQRMXBU-JGVFFNPUSA-N 0 0 203.669 1.423 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)N(CCC#N)C(C)C ZINC000234121928 635550089 /nfs/dbraw/zinc/55/00/89/635550089.db2.gz GHDISBBGFBETPR-VXGBXAGGSA-N 0 0 238.331 1.952 10 30 BDEERN C=C(Cl)COC(=O)[C@@H](O)[C@H](C)CC ZINC000308284862 631263980 /nfs/dbraw/zinc/26/39/80/631263980.db2.gz CWAYUTLJGAGAMI-SVRRBLITSA-N 0 0 206.669 1.689 10 30 BDEERN COC1CC(Nc2cc(C#N)nc(C)n2)C1 ZINC000308405407 631327706 /nfs/dbraw/zinc/32/77/06/631327706.db2.gz JJTJZWSNJLWLSK-UHFFFAOYSA-N 0 0 218.260 1.246 10 30 BDEERN C#CCCCNC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000176122727 631571929 /nfs/dbraw/zinc/57/19/29/631571929.db2.gz FCHRZKIEVCBVLP-NWDGAFQWSA-N 0 0 238.331 1.250 10 30 BDEERN C#CC[C@@H](C)Nc1cnc(C(=O)OC)cn1 ZINC000234563061 631636415 /nfs/dbraw/zinc/63/64/15/631636415.db2.gz GIWOJLDAMSEDSL-MRVPVSSYSA-N 0 0 219.244 1.087 10 30 BDEERN Cc1cc(C(=O)N[C@H](C)C#N)c(N)c([N+](=O)[O-])c1 ZINC000176221841 631642198 /nfs/dbraw/zinc/64/21/98/631642198.db2.gz UEHURLAVFTVPHM-SSDOTTSWSA-N 0 0 248.242 1.127 10 30 BDEERN C[C@H](NC(=O)N1CCCO1)[C@@H]1CCCO1 ZINC000328801796 633842887 /nfs/dbraw/zinc/84/28/87/633842887.db2.gz ALPAJNUIRWTUOC-IUCAKERBSA-N 0 0 214.265 1.105 10 30 BDEERN Cc1cc(C#N)cc(N[C@H](C)[C@@H](C)O)n1 ZINC000336767356 635285550 /nfs/dbraw/zinc/28/55/50/635285550.db2.gz SYRDAOQOEFNKBD-RKDXNWHRSA-N 0 0 205.261 1.443 10 30 BDEERN C[C@@H](O)[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000343804906 636778059 /nfs/dbraw/zinc/77/80/59/636778059.db2.gz KKRCMGNCWPSRAE-JGVFFNPUSA-N 0 0 235.243 1.648 10 30 BDEERN C[C@H](O)[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000343804908 636778289 /nfs/dbraw/zinc/77/82/89/636778289.db2.gz KKRCMGNCWPSRAE-YUMQZZPRSA-N 0 0 235.243 1.648 10 30 BDEERN C[C@@H](O)[C@@H](C)NC(=O)C1(C#N)CCCCC1 ZINC000346457778 637144040 /nfs/dbraw/zinc/14/40/40/637144040.db2.gz GOBBYCIVFQJUBJ-NXEZZACHSA-N 0 0 224.304 1.346 10 30 BDEERN C#C[C@@H](C)Nc1nc(C(=O)OCC)co1 ZINC000166869758 640683909 /nfs/dbraw/zinc/68/39/09/640683909.db2.gz APUSMRJQEVPQNV-SSDOTTSWSA-N 0 0 208.217 1.285 10 30 BDEERN C#C[C@@H](C)Nc1cc(C(=O)[O-])cc(CC)[nH+]1 ZINC000166869382 640684059 /nfs/dbraw/zinc/68/40/59/640684059.db2.gz JSELDQLGSOOLFX-MRVPVSSYSA-N 0 0 218.256 1.776 10 30 BDEERN COC1CC(Nc2nccc(C#N)c2[N+](=O)[O-])C1 ZINC000230597096 641071498 /nfs/dbraw/zinc/07/14/98/641071498.db2.gz GYQBRTRWGAGSNN-UHFFFAOYSA-N 0 0 248.242 1.451 10 30 BDEERN N#Cc1cc(N[C@H]2CCCC[C@H]2CO)ccn1 ZINC000231319426 641159094 /nfs/dbraw/zinc/15/90/94/641159094.db2.gz DQSZCDOIFHBSDV-GWCFXTLKSA-N 0 0 231.299 1.916 10 30 BDEERN N#Cc1cc(N[C@H]2CCCC[C@@H]2CO)ccn1 ZINC000231319422 641160306 /nfs/dbraw/zinc/16/03/06/641160306.db2.gz DQSZCDOIFHBSDV-MFKMUULPSA-N 0 0 231.299 1.916 10 30 BDEERN COc1cccc(/C=N\[C@@H]2CCCOC2)c1O ZINC000255241468 641201117 /nfs/dbraw/zinc/20/11/17/641201117.db2.gz XKXUISHDGFGDQJ-ZEVOCZHWSA-N 0 0 235.283 1.999 10 30 BDEERN C#CCCCNC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000174123027 641244658 /nfs/dbraw/zinc/24/46/58/641244658.db2.gz LCUZZEMFEQVGIX-QWRGUYRKSA-N 0 0 224.304 1.267 10 30 BDEERN C#C[C@@H](C)OC(=O)Cc1cccc(F)c1 ZINC000174438851 641292061 /nfs/dbraw/zinc/29/20/61/641292061.db2.gz ZDEPJNREXVYJTH-SECBINFHSA-N 0 0 206.216 1.933 10 30 BDEERN C#CC(C)(C)NC(=O)[C@H]1CCO[C@H]1CC ZINC000233936700 642709646 /nfs/dbraw/zinc/70/96/46/642709646.db2.gz DYOPUUBMRNOGES-UWVGGRQHSA-N 0 0 209.289 1.330 10 30 BDEERN C#CCCCCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000179606944 642731722 /nfs/dbraw/zinc/73/17/22/642731722.db2.gz IDJUSLTWNRTDFH-RYUDHWBXSA-N 0 0 223.316 1.816 10 30 BDEERN CCO[C@@H]1C[C@H](N[C@@H]2CCC[C@@H]2C#N)[C@H]1OC ZINC000252772260 643114027 /nfs/dbraw/zinc/11/40/27/643114027.db2.gz IUPWWLIRPWGVJQ-UJPOAAIJSA-N 0 0 238.331 1.461 10 30 BDEERN Cc1nn(C(C)C)cc1COS(C)(=O)=O ZINC000757196383 643366001 /nfs/dbraw/zinc/36/60/01/643366001.db2.gz SHSJZOXMNQUGBL-UHFFFAOYSA-N 0 0 232.305 1.249 10 30 BDEERN CC(=O)[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000081595076 644335563 /nfs/dbraw/zinc/33/55/63/644335563.db2.gz RFKGOSMINNEQCY-NSHDSACASA-N 0 0 229.283 1.759 10 30 BDEERN C[C@H](OC(=O)c1cc(C#N)cn1C)[C@@H]1CCOC1 ZINC000083780775 644409861 /nfs/dbraw/zinc/40/98/61/644409861.db2.gz IUJGVKHLPOLDQM-GXSJLCMTSA-N 0 0 248.282 1.479 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)[C@H](C#N)c2ccccn2)O1 ZINC000248166753 644669115 /nfs/dbraw/zinc/66/91/15/644669115.db2.gz IAJBQRCOFSVTJD-CKYFFXLPSA-N 0 0 230.267 1.825 10 30 BDEERN COc1cc(C=NO)cc(Br)c1O ZINC000252370082 644848070 /nfs/dbraw/zinc/84/80/70/644848070.db2.gz OLZJVRCDQGCCSU-UHFFFAOYSA-N 0 0 246.060 1.971 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1CCO[C@@H]1CC)C(C)C ZINC000300950827 645899784 /nfs/dbraw/zinc/89/97/84/645899784.db2.gz PQSPQVSCWIGHSR-GRYCIOLGSA-N 0 0 223.316 1.576 10 30 BDEERN Cc1nc(N[C@H]2CNOC2)c(Cl)cc1C#N ZINC000722491849 710713787 /nfs/dbraw/zinc/71/37/87/710713787.db2.gz YNPFGTPHCDRCBG-QMMMGPOBSA-N 0 0 238.678 1.230 10 30 BDEERN CC[C@H]1OCC[C@H]1C(=O)N(C)CCC#N ZINC000234117435 711483651 /nfs/dbraw/zinc/48/36/51/711483651.db2.gz AOCHTMRKOCSZJT-NXEZZACHSA-N 0 0 210.277 1.174 10 30 BDEERN Cc1nc(C)c(CN[C@H]2CCC[C@H]2C#N)[nH]1 ZINC000724790030 711614682 /nfs/dbraw/zinc/61/46/82/711614682.db2.gz IILQYUKCFLEUKC-QWRGUYRKSA-N 0 0 218.304 1.808 10 30 BDEERN C=C(C)COC(=O)[C@H]1COCCN1CCCC ZINC000194201778 711776464 /nfs/dbraw/zinc/77/64/64/711776464.db2.gz DPLBTDGBYHSXKE-GFCCVEGCSA-N 0 0 241.331 1.607 10 30 BDEERN C=C(Cl)COC(=O)C[C@@H](O)C(C)C ZINC000379388769 711801002 /nfs/dbraw/zinc/80/10/02/711801002.db2.gz KCECZZYWTCUXDV-MRVPVSSYSA-N 0 0 206.669 1.689 10 30 BDEERN CSC1CC(Nc2cncc(C#N)n2)C1 ZINC000708257116 711955190 /nfs/dbraw/zinc/95/51/90/711955190.db2.gz JUBPNVPBXOXEHC-UHFFFAOYSA-N 0 0 220.301 1.654 10 30 BDEERN Cc1cc(=O)[nH]c(CN2CCC(C)(C#N)CC2)n1 ZINC000700492197 711994578 /nfs/dbraw/zinc/99/45/78/711994578.db2.gz FUZWVWPXHDVERD-UHFFFAOYSA-N 0 0 246.314 1.616 10 30 BDEERN C[C@@H](C#N)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700558263 711997172 /nfs/dbraw/zinc/99/71/72/711997172.db2.gz HEMLIZBWSKAQLC-CABZTGNLSA-N 0 0 230.267 1.156 10 30 BDEERN CN(CCC#N)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700558330 711997259 /nfs/dbraw/zinc/99/72/59/711997259.db2.gz ISLCZONBKRZELF-ZDUSSCGKSA-N 0 0 244.294 1.500 10 30 BDEERN CC#CCCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700699778 712003556 /nfs/dbraw/zinc/00/35/56/712003556.db2.gz VSNOKSDRYNCPTN-CQSZACIVSA-N 0 0 243.306 1.658 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)C#Cc1ccccc1 ZINC000701213362 712018385 /nfs/dbraw/zinc/01/83/85/712018385.db2.gz OMPNDRABJOUGIZ-KGLIPLIRSA-N 0 0 238.290 1.847 10 30 BDEERN C#CCCCS(=O)(=O)N[C@@H](C)C(C)C ZINC000710122911 712245536 /nfs/dbraw/zinc/24/55/36/712245536.db2.gz JSYVSZQHUMMQSY-JTQLQIEISA-N 0 0 217.334 1.364 10 30 BDEERN Cn1ncc(CN[C@H]2CCC[C@@H]2C#N)c1Cl ZINC000712449483 712430723 /nfs/dbraw/zinc/43/07/23/712430723.db2.gz GDMDKQCMBPYNJU-SCZZXKLOSA-N 0 0 238.722 1.855 10 30 BDEERN COCC1CC(NC(=O)c2cccc(C#N)c2)C1 ZINC000713946696 712474607 /nfs/dbraw/zinc/47/46/07/712474607.db2.gz BOHXJVRUUVKDQS-UHFFFAOYSA-N 0 0 244.294 1.713 10 30 BDEERN Cc1ccnc(N[C@@H](C)c2cn(C)nn2)c1C#N ZINC000720595554 712856339 /nfs/dbraw/zinc/85/63/39/712856339.db2.gz MACVJANPUKNNTR-VIFPVBQESA-N 0 0 242.286 1.563 10 30 BDEERN C[C@@H](NCCC(C)(C)C#N)c1cn(C)nn1 ZINC000720594305 712856789 /nfs/dbraw/zinc/85/67/89/712856789.db2.gz DUAZOOGXEKCXHH-SECBINFHSA-N 0 0 221.308 1.406 10 30 BDEERN C[C@H](CCC#N)[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000695707244 976801568 /nfs/dbraw/zinc/80/15/68/976801568.db2.gz UYVUXOOJJIXHOX-OPRDCNLKSA-N 0 0 210.277 1.331 10 30 BDEERN C=C[C@H](C(=O)[O-])N1CCC(C)([NH+](C)C)CC1 ZINC000709773240 977469760 /nfs/dbraw/zinc/46/97/60/977469760.db2.gz OZHHESQULCTPSY-SNVBAGLBSA-N 0 0 226.320 1.042 10 30 BDEERN C#CC[C@H](COC)[NH2+]Cc1ccoc1C(=O)[O-] ZINC000716846015 977859205 /nfs/dbraw/zinc/85/92/05/977859205.db2.gz JTDRHOUOZUWVIX-SNVBAGLBSA-N 0 0 237.255 1.106 10 30 BDEERN C#CC[C@@H](COC)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000716877340 977861808 /nfs/dbraw/zinc/86/18/08/977861808.db2.gz FQDFESOAAGBHNE-JTQLQIEISA-N 0 0 227.304 1.115 10 30 BDEERN COC[C@](C)([NH2+]CCCC(C)(C)C#N)C(=O)[O-] ZINC000328574705 971509759 /nfs/dbraw/zinc/50/97/59/971509759.db2.gz XDOILRQCPHHALX-LBPRGKRZSA-N 0 0 242.319 1.396 10 30 BDEERN C=C[C@@H]([NH2+][C@H]1CCC(F)(F)C1)C(=O)[O-] ZINC000379640032 971651798 /nfs/dbraw/zinc/65/17/98/971651798.db2.gz UIUMJCQUKDWSOL-NKWVEPMBSA-N 0 0 205.204 1.403 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000379776267 951173351 /nfs/dbraw/zinc/17/33/51/951173351.db2.gz CSQVVWQSHFQJRY-QWRGUYRKSA-N 0 0 211.305 1.995 10 30 BDEERN C=C(CC)C[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000379776265 951173551 /nfs/dbraw/zinc/17/35/51/951173551.db2.gz CSQVVWQSHFQJRY-GHMZBOCLSA-N 0 0 211.305 1.995 10 30 BDEERN C=C[C@H](C(=O)[O-])N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000382620686 971827208 /nfs/dbraw/zinc/82/72/08/971827208.db2.gz YVLUZJWDHMHUAT-NWDGAFQWSA-N 0 0 238.331 1.186 10 30 BDEERN C#CC[N@@H+](C)Cc1cccc(C(=O)[O-])c1 ZINC000383624443 971882441 /nfs/dbraw/zinc/88/24/41/971882441.db2.gz CPKVJWSDUKHRMF-UHFFFAOYSA-N 0 0 203.241 1.450 10 30 BDEERN CC[N@H+](C[C@@H](C)C#N)[C@@H](CC(C)C)C(=O)[O-] ZINC000695085401 954805117 /nfs/dbraw/zinc/80/51/17/954805117.db2.gz ZIPHSBCKHOBLQY-QWRGUYRKSA-N 0 0 226.320 1.967 10 30 BDEERN C=C[C@H]([NH2+]CCSC(C)C)C(=O)[O-] ZINC000388757467 972189873 /nfs/dbraw/zinc/18/98/73/972189873.db2.gz DCCYAZLVUNFUGM-QMMMGPOBSA-N 0 0 203.307 1.357 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](C(F)(F)F)C1 ZINC000389370801 972221886 /nfs/dbraw/zinc/22/18/86/972221886.db2.gz LCZPQTRYZXDQCM-BQBZGAKWSA-N 0 0 223.194 1.510 10 30 BDEERN C=CCO[C@H]1CC[N@@H+](CCCC(=O)[O-])C1 ZINC000389867809 972253559 /nfs/dbraw/zinc/25/35/59/972253559.db2.gz HQPHIPUAXDKZTG-JTQLQIEISA-N 0 0 213.277 1.128 10 30 BDEERN C[C@H](C#N)OCC[N@@H+]1C[C@@H](C(=O)[O-])CC[C@@H]1C ZINC000397032959 968237983 /nfs/dbraw/zinc/23/79/83/968237983.db2.gz YNYLTJBEZRZMGJ-AXFHLTTASA-N 0 0 240.303 1.100 10 30 BDEERN C=CCC[C@@H](CO)[NH2+]CCC(C)(C)C(=O)[O-] ZINC000320268554 970641322 /nfs/dbraw/zinc/64/13/22/970641322.db2.gz KXFOKISENKMFQH-JTQLQIEISA-N 0 0 229.320 1.404 10 30 BDEERN C#CCSCC[NH2+]CCC(C)(C)C(=O)[O-] ZINC000395802976 972832277 /nfs/dbraw/zinc/83/22/77/972832277.db2.gz GXRFHXVILQDDJH-UHFFFAOYSA-N 0 0 229.345 1.443 10 30 BDEERN C=C[C@H]([NH2+]C[C@H]1CCC[C@@H](C)O1)C(=O)[O-] ZINC000688587697 976187162 /nfs/dbraw/zinc/18/71/62/976187162.db2.gz XOYXEISLNFRVQZ-BBBLOLIVSA-N 0 0 213.277 1.173 10 30 BDEERN C#CCCC[NH2+]Cc1csc(C(=O)[O-])c1 ZINC000689174934 976239472 /nfs/dbraw/zinc/23/94/72/976239472.db2.gz SETMHNKDWXYAHI-UHFFFAOYSA-N 0 0 223.297 1.949 10 30 BDEERN C=C(C)CC[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000692336118 976423653 /nfs/dbraw/zinc/42/36/53/976423653.db2.gz LAAQBUWAXNARNH-GFCCVEGCSA-N 0 0 227.304 1.518 10 30 BDEERN N#CC1(C[N@H+](CC(=O)[O-])Cc2ccccc2)CC1 ZINC000692424443 976463114 /nfs/dbraw/zinc/46/31/14/976463114.db2.gz AKUJASDBBZNRKV-UHFFFAOYSA-N 0 0 244.294 1.877 10 30 BDEERN C[N@H+](Cc1ccc(C#N)cc1)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693040547 976577115 /nfs/dbraw/zinc/57/71/15/976577115.db2.gz GCQPOQYJBXDTIL-BETUJISGSA-N 0 0 244.294 1.853 10 30 BDEERN C[N@H+](CC#Cc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000693040978 976577460 /nfs/dbraw/zinc/57/74/60/976577460.db2.gz MHSQHVVFYIPOFU-OKILXGFUSA-N 0 0 243.306 1.833 10 30 BDEERN C=C[C@H]([NH2+]C[C@H](OC)C1CCCCC1)C(=O)[O-] ZINC000695105446 976779447 /nfs/dbraw/zinc/77/94/47/976779447.db2.gz ABEBYNQSVPFCAZ-RYUDHWBXSA-N 0 0 241.331 1.811 10 30 BDEERN C#C[C@](C)(CC)[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000695127593 976782739 /nfs/dbraw/zinc/78/27/39/976782739.db2.gz ABJAZONHODKQQO-CMPLNLGQSA-N 0 0 211.305 1.877 10 30 BDEERN C=C[C@H]([NH2+]C[C@@H]1CCCC12CC2)C(=O)[O-] ZINC000707041178 977373578 /nfs/dbraw/zinc/37/35/78/977373578.db2.gz IYGBGRUOBMJKNM-UWVGGRQHSA-N 0 0 209.289 1.796 10 30 BDEERN C=C(Cl)C[N@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710237971 977497342 /nfs/dbraw/zinc/49/73/42/977497342.db2.gz FEANXKGFBZRODN-XVKPBYJWSA-N 0 0 217.696 1.782 10 30 BDEERN C#CC[C@@H](COC)[NH2+][C@H](CCCC)C(=O)[O-] ZINC000716850688 977859771 /nfs/dbraw/zinc/85/97/71/977859771.db2.gz ZSAWLVVJVWHTFS-WDEREUQCSA-N 0 0 227.304 1.258 10 30 BDEERN C#CCC[C@H](O)C[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000717858808 977922674 /nfs/dbraw/zinc/92/26/74/977922674.db2.gz HKSMTHYFOZGMDE-ZDUSSCGKSA-N 0 0 247.294 1.249 10 30 BDEERN C=C[C@H]([NH2+]CC1(C)CC(F)(F)C1)C(=O)[O-] ZINC000720950287 978089640 /nfs/dbraw/zinc/08/96/40/978089640.db2.gz WWNPHCZYGVYORE-ZETCQYMHSA-N 0 0 219.231 1.651 10 30 BDEERN C=C1CN(CC(F)(F)CNC2CC2)C1 ZINC000685958243 538905251 /nfs/dbraw/zinc/90/52/51/538905251.db2.gz VKHKZOJMHHDRFU-UHFFFAOYSA-N 0 0 202.248 1.246 10 30 BDEERN C#CC(=O)C1(CC)CN(C(=O)OC(C)(C)C)C1 ZINC000685958508 538906098 /nfs/dbraw/zinc/90/60/98/538906098.db2.gz YIEQVUHJRWHQLH-UHFFFAOYSA-N 0 0 237.299 1.836 10 30 BDEERN C#CC(=O)c1c(NC(=O)OC(C)(C)C)cnn1C ZINC000685962525 538909009 /nfs/dbraw/zinc/90/90/09/538909009.db2.gz LYRFTKSBUCMENI-UHFFFAOYSA-N 0 0 249.270 1.583 10 30 BDEERN C#CC(=O)c1nn(C)cc1NC(=O)OC(C)(C)C ZINC000685962811 538909523 /nfs/dbraw/zinc/90/95/23/538909523.db2.gz VNMHWMNUPKXXLJ-UHFFFAOYSA-N 0 0 249.270 1.583 10 30 BDEERN N/C(=N/O)Nc1cc(F)cc(Br)c1 ZINC000306766086 398193266 /nfs/dbraw/zinc/19/32/66/398193266.db2.gz NTPVNMJMRYBLBT-UHFFFAOYSA-N 0 0 248.055 1.704 10 30 BDEERN Cc1cc(N(CCC#N)C(C)C)ncn1 ZINC000042530853 178101691 /nfs/dbraw/zinc/10/16/91/178101691.db2.gz BHHBCDRTKSNUJY-UHFFFAOYSA-N 0 0 204.277 1.914 10 30 BDEERN COC(=O)[C@H]1O[C@@]1(C)Cc1cccc(F)c1 ZINC000162707891 538924408 /nfs/dbraw/zinc/92/44/08/538924408.db2.gz SWRRPOZQHHZNNO-PWSUYJOCSA-N 0 0 224.231 1.699 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)Cc1ccc(F)cc1 ZINC000162708141 538924429 /nfs/dbraw/zinc/92/44/29/538924429.db2.gz WOSSNQLLDLAUCK-JQWIXIFHSA-N 0 0 224.231 1.699 10 30 BDEERN COC(=O)[C@@H]1O[C@]1(C)Cc1ccc(F)cc1 ZINC000162708263 538924471 /nfs/dbraw/zinc/92/44/71/538924471.db2.gz WOSSNQLLDLAUCK-CMPLNLGQSA-N 0 0 224.231 1.699 10 30 BDEERN COC(=O)[C@@H]1O[C@@]1(C)Cc1ccccc1F ZINC000162707223 538924535 /nfs/dbraw/zinc/92/45/35/538924535.db2.gz DKIGIXKBGXJXSA-JQWIXIFHSA-N 0 0 224.231 1.699 10 30 BDEERN Cc1cc(NC[C@@H]2CN(C)CCO2)cc(C#N)n1 ZINC000308270857 178166600 /nfs/dbraw/zinc/16/66/00/178166600.db2.gz YFQKSGACEAVMHD-CYBMUJFWSA-N 0 0 246.314 1.004 10 30 BDEERN Cc1nc(CNc2cc(C)nc(C)c2C#N)no1 ZINC000227593793 178176318 /nfs/dbraw/zinc/17/63/18/178176318.db2.gz SNEVWTXSIODTJF-UHFFFAOYSA-N 0 0 243.270 1.874 10 30 BDEERN COCCN(CC#N)C(=O)C1CC(C)C1 ZINC000576442896 365595367 /nfs/dbraw/zinc/59/53/67/365595367.db2.gz SGNXDHOSFINDRN-UHFFFAOYSA-N 0 0 210.277 1.031 10 30 BDEERN Cc1cc(Oc2cccc[n+]2[O-])c(C#N)c(C)n1 ZINC000301769929 178215987 /nfs/dbraw/zinc/21/59/87/178215987.db2.gz ISNTZWIYTCPHSV-UHFFFAOYSA-N 0 0 241.250 1.996 10 30 BDEERN Cc1cc(SC[C@@](C)(N)C#N)n(C)n1 ZINC000052311775 178218449 /nfs/dbraw/zinc/21/84/49/178218449.db2.gz JZRJQRSHZPYKTD-VIFPVBQESA-N 0 0 210.306 1.062 10 30 BDEERN C=C[C@@H](C(=O)[O-])[N@H+]1CCSCC[C@@H]1C ZINC000306642667 361774576 /nfs/dbraw/zinc/77/45/76/361774576.db2.gz UJHNQNVHESWJAD-IUCAKERBSA-N 0 0 215.318 1.453 10 30 BDEERN COC(=O)C#Cc1cc(OC)ccc1OC ZINC000070835371 361780312 /nfs/dbraw/zinc/78/03/12/361780312.db2.gz XLSBBUGDVHZWKN-UHFFFAOYSA-N 0 0 220.224 1.228 10 30 BDEERN Cc1ccc(C#N)c(Sc2n[nH]c(=O)n2C)c1 ZINC000061592770 178366600 /nfs/dbraw/zinc/36/66/00/178366600.db2.gz YMXDODIFKBUYNR-UHFFFAOYSA-N 0 0 246.295 1.440 10 30 BDEERN Cc1ccc(C#N)cc1N[C@H]1COC[C@@H]1O ZINC000050430138 178367272 /nfs/dbraw/zinc/36/72/72/178367272.db2.gz CCLGTZULAWTGGM-RYUDHWBXSA-N 0 0 218.256 1.038 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@@]12CC[C@@H](C)OC2 ZINC000401935519 538950545 /nfs/dbraw/zinc/95/05/45/538950545.db2.gz MOMRUQSBZFBEEE-JLLWLGSASA-N 0 0 228.288 1.522 10 30 BDEERN COC(=O)[C@]1(Cl)OC12C[C@H]1CC[C@@H](C2)S1 ZINC000403600940 538953160 /nfs/dbraw/zinc/95/31/60/538953160.db2.gz XNWYTFYPIQXZNQ-JUEDPZOZSA-N 0 0 248.731 1.922 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CO[C@H](C)[C@H]2C ZINC000405574050 538960282 /nfs/dbraw/zinc/96/02/82/538960282.db2.gz FBTGLFAWMCDECY-LSKIRQOJSA-N 0 0 228.288 1.522 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]12CO[C@H](C)[C@@H]2C ZINC000405574054 538960462 /nfs/dbraw/zinc/96/04/62/538960462.db2.gz FBTGLFAWMCDECY-QCMRWSPLSA-N 0 0 228.288 1.522 10 30 BDEERN C#CC(=O)C1(N(C)C(=O)OC(C)(C)C)CCC1 ZINC000405739752 538960786 /nfs/dbraw/zinc/96/07/86/538960786.db2.gz JEAYKSUBOFLRQM-UHFFFAOYSA-N 0 0 237.299 1.978 10 30 BDEERN Cc1nc2c(cnn2CCC#N)c(Cl)n1 ZINC000036667475 538961059 /nfs/dbraw/zinc/96/10/59/538961059.db2.gz LLWQAVIIEZZLCR-UHFFFAOYSA-N 0 0 221.651 1.702 10 30 BDEERN Cc1c[nH]c(CN[C@@H]2CCC[C@H]2C#N)n1 ZINC000600143403 342689737 /nfs/dbraw/zinc/68/97/37/342689737.db2.gz BMMQEVHDWCPJDA-VHSXEESVSA-N 0 0 204.277 1.500 10 30 BDEERN Nc1cc2c(cc1F)OC(F)(F)C(=O)N2[O-] ZINC000144058006 342696066 /nfs/dbraw/zinc/69/60/66/342696066.db2.gz DJBJMALRDKQIBE-UHFFFAOYSA-N 0 0 234.133 1.115 10 30 BDEERN C#CCC(=O)[C@H](C)NC(=O)OCc1ccccc1 ZINC000406110667 538963297 /nfs/dbraw/zinc/96/32/97/538963297.db2.gz OONKZZNQWFRGBE-NSHDSACASA-N 0 0 245.278 1.894 10 30 BDEERN N#Cc1ccncc1N[C@H]1CCC[C@H](O)C1 ZINC000309606777 342745825 /nfs/dbraw/zinc/74/58/25/342745825.db2.gz YDPWJGKURHSTPV-QWRGUYRKSA-N 0 0 217.272 1.669 10 30 BDEERN C/C(=[NH+]/OCC(=O)[O-])c1ccc(N)cc1 ZINC000005412621 342763366 /nfs/dbraw/zinc/76/33/66/342763366.db2.gz HTQQAUQYVSKAKH-GHXNOFRVSA-N 0 0 208.217 1.094 10 30 BDEERN CC(C)(C)OC(=O)c1c(N)nccc1C#N ZINC000091368753 398292181 /nfs/dbraw/zinc/29/21/81/398292181.db2.gz KKHIESPQWUFQPN-UHFFFAOYSA-N 0 0 219.244 1.491 10 30 BDEERN CC[C@@H](C#N)n1cc(Cl)c([N+](=O)[O-])n1 ZINC000069760050 342839463 /nfs/dbraw/zinc/83/94/63/342839463.db2.gz HJWZAIAFMCQAQD-YFKPBYRVSA-N 0 0 214.612 1.919 10 30 BDEERN COC(=O)c1ccc2c(c1)NC[C@H](C#N)O2 ZINC000090568263 398302574 /nfs/dbraw/zinc/30/25/74/398302574.db2.gz GYKVJWCSLYVHNM-QMMMGPOBSA-N 0 0 218.212 1.170 10 30 BDEERN CC(=O)/C(C)=C\c1ccc(C(N)=O)cc1 ZINC000308773449 342870708 /nfs/dbraw/zinc/87/07/08/342870708.db2.gz ONAWJOUPSMRMAQ-FPLPWBNLSA-N 0 0 203.241 1.778 10 30 BDEERN N/C(=N/O)c1c(O)cccc1Br ZINC000165042672 342871739 /nfs/dbraw/zinc/87/17/39/342871739.db2.gz GCLCLVRDBCBFEN-UHFFFAOYSA-N 0 0 231.049 1.249 10 30 BDEERN CC(C)C[C@]1(C#N)CCS(=O)(=O)C1 ZINC000134608491 342873371 /nfs/dbraw/zinc/87/33/71/342873371.db2.gz NIASOGFSNFVNHO-VIFPVBQESA-N 0 0 201.291 1.361 10 30 BDEERN CC(=O)OCC(=O)c1ccccc1C#N ZINC000308835406 342873875 /nfs/dbraw/zinc/87/38/75/342873875.db2.gz WEUPCNWKWLIJSG-UHFFFAOYSA-N 0 0 203.197 1.304 10 30 BDEERN C[C@@H]1CNC[C@](C#N)(NCc2ccccc2)C1 ZINC000401683531 342902721 /nfs/dbraw/zinc/90/27/21/342902721.db2.gz URPVFVIVZRGGPP-JSGCOSHPSA-N 0 0 229.327 1.668 10 30 BDEERN N#Cc1cnc(N[C@@H]2C[C@H]2CO)c(Cl)c1 ZINC000308902448 259340675 /nfs/dbraw/zinc/34/06/75/259340675.db2.gz CHPNCEDYFXHGAE-IONNQARKSA-N 0 0 223.663 1.399 10 30 BDEERN C[C@H]1CN(c2ccnc(C#N)n2)CCS1 ZINC000308826820 259340760 /nfs/dbraw/zinc/34/07/60/259340760.db2.gz KYRXVRLXNHGTTK-QMMMGPOBSA-N 0 0 220.301 1.290 10 30 BDEERN CC(=O)N1CCc2ccc(C#N)cc2CC1 ZINC000118610616 343050972 /nfs/dbraw/zinc/05/09/72/343050972.db2.gz LWVQFYOMINVDEZ-UHFFFAOYSA-N 0 0 214.268 1.505 10 30 BDEERN C=CCNC(=O)c1cc(N)cc(Cl)c1 ZINC000165382442 343070570 /nfs/dbraw/zinc/07/05/70/343070570.db2.gz XNBOQNGDCYRPBG-UHFFFAOYSA-N 0 0 210.664 1.838 10 30 BDEERN Cn1c(C#Cc2ccccc2)ccc(O)c1=O ZINC000140190967 343071031 /nfs/dbraw/zinc/07/10/31/343071031.db2.gz NBJGGXYMGVBLNO-UHFFFAOYSA-N 0 0 225.247 1.491 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@H]2CC[C@@]2(C=O)C1 ZINC000584883838 343087190 /nfs/dbraw/zinc/08/71/90/343087190.db2.gz PMHVWMRXSNLKKM-SKDRFNHKSA-N 0 0 225.288 1.832 10 30 BDEERN N#Cc1ccc(-c2nc([C@H]3CCCO3)no2)nc1 ZINC000236258793 343088631 /nfs/dbraw/zinc/08/86/31/343088631.db2.gz WHNUUNMKMOUZRB-SNVBAGLBSA-N 0 0 242.238 1.855 10 30 BDEERN COc1ccc2ncc(F)c([C@@H]3CO3)c2n1 ZINC000142166407 343105475 /nfs/dbraw/zinc/10/54/75/343105475.db2.gz QMJFZPVEZZYXHU-QMMMGPOBSA-N 0 0 220.203 1.849 10 30 BDEERN N#Cc1nc(Br)c2ccccn12 ZINC000259351333 343093602 /nfs/dbraw/zinc/09/36/02/343093602.db2.gz IFUNCXADSHSLMO-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN C=CCc1cccc2c1C(=O)N(C)C2=O ZINC000144255722 343131534 /nfs/dbraw/zinc/13/15/34/343131534.db2.gz OOAUVSXCBBWHNP-UHFFFAOYSA-N 0 0 201.225 1.641 10 30 BDEERN N#Cc1ccc(-n2cc(Br)cn2)nc1 ZINC000038054243 343143457 /nfs/dbraw/zinc/14/34/57/343143457.db2.gz WYBVMJKNYKREKT-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN C#CCCCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000119979158 136292447 /nfs/dbraw/zinc/29/24/47/136292447.db2.gz NTLVLGJMHYVGGJ-NSHDSACASA-N 0 0 246.314 1.423 10 30 BDEERN CC(C)(C)OC(=O)NC(C)(C)CC=O ZINC000036437231 343318656 /nfs/dbraw/zinc/31/86/56/343318656.db2.gz VNOWIHHJPAJYHL-UHFFFAOYSA-N 0 0 201.266 1.879 10 30 BDEERN CCOc1ccc(C(=O)OC)cc1C#N ZINC000039099343 343383148 /nfs/dbraw/zinc/38/31/48/343383148.db2.gz QROOLSGRAPIRGK-UHFFFAOYSA-N 0 0 205.213 1.744 10 30 BDEERN COC(=O)[C@@]1(C)O[C@@]1(C)c1ccccc1 ZINC000039274966 343387960 /nfs/dbraw/zinc/38/79/60/343387960.db2.gz PVJSAAXPHUIGEY-NWDGAFQWSA-N 0 0 206.241 1.864 10 30 BDEERN C[C@]1(C(=O)N[C@H]2CCC[C@@H]2C#N)CCOC1 ZINC000349203248 136331298 /nfs/dbraw/zinc/33/12/98/136331298.db2.gz RWUDPBCOIIKQHH-SCVCMEIPSA-N 0 0 222.288 1.221 10 30 BDEERN N#Cc1nccc(N[C@H]2CCCC[C@H]2CO)n1 ZINC000310546954 343529696 /nfs/dbraw/zinc/52/96/96/343529696.db2.gz SPPUMBIGWXYFQM-UWVGGRQHSA-N 0 0 232.287 1.311 10 30 BDEERN C=C(Br)CN1CCC[C@H](C=O)C1 ZINC000054218742 343657153 /nfs/dbraw/zinc/65/71/53/343657153.db2.gz XUTBGURDSWUNPR-VIFPVBQESA-N 0 0 232.121 1.806 10 30 BDEERN C[C@H](CS)Cn1cnc(C#N)c1C#N ZINC000159001663 346957284 /nfs/dbraw/zinc/95/72/84/346957284.db2.gz UOBIDVWISQKUNV-ZETCQYMHSA-N 0 0 206.274 1.192 10 30 BDEERN O=CCCn1ccc2sccc2c1=O ZINC000157790404 343724511 /nfs/dbraw/zinc/72/45/11/343724511.db2.gz XHACLTBZPGXFQV-UHFFFAOYSA-N 0 0 207.254 1.652 10 30 BDEERN C[C@@H]1SCC[C@H]1NC(=O)C#CBr ZINC000306494938 343822632 /nfs/dbraw/zinc/82/26/32/343822632.db2.gz ZCUPFBNIFOWTSL-NKWVEPMBSA-N 0 0 248.145 1.352 10 30 BDEERN C=CCN(CC=C)c1cc(NC)ncn1 ZINC000409428466 343803766 /nfs/dbraw/zinc/80/37/66/343803766.db2.gz FWDKIZPDHPIPNP-UHFFFAOYSA-N 0 0 204.277 1.697 10 30 BDEERN CCOC[C@H]1CN(C(=O)CC#N)C[C@H]1C ZINC000409429651 343806094 /nfs/dbraw/zinc/80/60/94/343806094.db2.gz HTSSXDQFWICGKB-NXEZZACHSA-N 0 0 210.277 1.031 10 30 BDEERN N#C[C@H](c1ccc(F)cc1)N1CC(O)C1 ZINC000409441249 343855466 /nfs/dbraw/zinc/85/54/66/343855466.db2.gz OHVCWMNSKUPPFQ-LLVKDONJSA-N 0 0 206.220 1.067 10 30 BDEERN C#CCn1cc(CO)c(-c2ccsc2)n1 ZINC000409439181 343846337 /nfs/dbraw/zinc/84/63/37/343846337.db2.gz ODWVBQSUGGEXNY-UHFFFAOYSA-N 0 0 218.281 1.737 10 30 BDEERN N#CCc1cn(CC#N)nc1-c1ccncc1 ZINC000409439273 343846894 /nfs/dbraw/zinc/84/68/94/343846894.db2.gz OPWVTDPISMCWNB-UHFFFAOYSA-N 0 0 223.239 1.535 10 30 BDEERN C#CCn1cc(CC=O)c(-c2cccnc2)n1 ZINC000409439585 343847841 /nfs/dbraw/zinc/84/78/41/343847841.db2.gz PVLUCSYMGOEFQX-UHFFFAOYSA-N 0 0 225.251 1.320 10 30 BDEERN N#CCn1cc(CCO)c(-c2cccs2)n1 ZINC000409439557 343848040 /nfs/dbraw/zinc/84/80/40/343848040.db2.gz PPTUIWWBBBLPMB-UHFFFAOYSA-N 0 0 233.296 1.670 10 30 BDEERN C#CCn1nc(-c2ccncc2)cc1C=O ZINC000409443636 343862306 /nfs/dbraw/zinc/86/23/06/343862306.db2.gz QQRVPNYYEADZGD-UHFFFAOYSA-N 0 0 211.224 1.391 10 30 BDEERN CCc1cc(C(F)(F)F)nn1CC#N ZINC000409443024 343865722 /nfs/dbraw/zinc/86/57/22/343865722.db2.gz FQJNWSLKTRUGEC-UHFFFAOYSA-N 0 0 203.167 1.988 10 30 BDEERN C=C(Br)CN[S@@](=O)C(C)C ZINC000306809241 343888707 /nfs/dbraw/zinc/88/87/07/343888707.db2.gz RIBSHRFHANQQNF-JTQLQIEISA-N 0 0 226.139 1.557 10 30 BDEERN C#C[C@@H](NN)c1cc(Br)ccc1F ZINC000126445326 343910500 /nfs/dbraw/zinc/91/05/00/343910500.db2.gz DYQFLMMYNJVIGZ-SECBINFHSA-N 0 0 243.079 1.726 10 30 BDEERN O=C(C#CBr)N[C@@H]1CC[C@@H](F)C1 ZINC000307539423 343942772 /nfs/dbraw/zinc/94/27/72/343942772.db2.gz QFTFAQCHYHGNAN-RNFRBKRXSA-N 0 0 234.068 1.349 10 30 BDEERN C#C[C@@H](C)Nc1cc(Br)nc(N)n1 ZINC000307634079 343952416 /nfs/dbraw/zinc/95/24/16/343952416.db2.gz OYQPTMXLDVTRGT-RXMQYKEDSA-N 0 0 241.092 1.255 10 30 BDEERN Cc1nn([C@H](C)C/C(N)=N/O)cc1Cl ZINC000070689508 343954407 /nfs/dbraw/zinc/95/44/07/343954407.db2.gz AKWWGPBYHVJBMW-RXMQYKEDSA-N 0 0 216.672 1.542 10 30 BDEERN CC(=NO)/C(C)=C1\C(=O)Nc2ncccc21 ZINC000257352493 344105602 /nfs/dbraw/zinc/10/56/02/344105602.db2.gz LQIYYDPGBWALOH-TXNGOKPKSA-N 0 0 217.228 1.657 10 30 BDEERN CC1(C)Cc2cccc(OCC=O)c2O1 ZINC000043803721 344225097 /nfs/dbraw/zinc/22/50/97/344225097.db2.gz HXSRGNSRWMTILW-UHFFFAOYSA-N 0 0 206.241 1.978 10 30 BDEERN COCCOC(=O)c1cc(C#N)cc(C)c1N ZINC000217754766 344206492 /nfs/dbraw/zinc/20/64/92/344206492.db2.gz ZIPVXFKUEKUQHD-UHFFFAOYSA-N 0 0 234.255 1.252 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCc1cnns1 ZINC000306629780 344319055 /nfs/dbraw/zinc/31/90/55/344319055.db2.gz DWLPVGYWNSBPEP-VXNVDRBHSA-N 0 0 208.290 1.320 10 30 BDEERN C#CCSc1nc2c(c(=O)[nH]1)CCC2 ZINC000066123911 166204028 /nfs/dbraw/zinc/20/40/28/166204028.db2.gz GSRFVSAKODJJAU-UHFFFAOYSA-N 0 0 206.270 1.396 10 30 BDEERN CC[C@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1C(C)C ZINC000408272620 344422450 /nfs/dbraw/zinc/42/24/50/344422450.db2.gz GVSDEPSBCXNKHS-GMTAPVOTSA-N 0 0 224.304 1.466 10 30 BDEERN C#CC[C@]1(C(C)=O)c2ccccc2NC1=O ZINC000196043007 166205657 /nfs/dbraw/zinc/20/56/57/166205657.db2.gz YPZMTODGNILPNF-ZDUSSCGKSA-N 0 0 213.236 1.489 10 30 BDEERN O=C(C1=CCCO1)C1(O)CCCCCC1 ZINC000236472614 344390295 /nfs/dbraw/zinc/39/02/95/344390295.db2.gz JBKYCPYNSAHEIX-UHFFFAOYSA-N 0 0 210.273 1.945 10 30 BDEERN C#C[C@H](NN)c1cc(Br)ccc1C ZINC000158080611 344401437 /nfs/dbraw/zinc/40/14/37/344401437.db2.gz YQMKDEFPBLWCJW-JTQLQIEISA-N 0 0 239.116 1.895 10 30 BDEERN CC[C@@H]1OCCC[C@H]1C(=O)N[C@H](C)CC#N ZINC000408271469 344413319 /nfs/dbraw/zinc/41/33/19/344413319.db2.gz WXFXIZYTGWZGLI-MXWKQRLJSA-N 0 0 224.304 1.610 10 30 BDEERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C#N ZINC000408330109 344509485 /nfs/dbraw/zinc/50/94/85/344509485.db2.gz PSDWUBHKWHQHJX-BJDJZHNGSA-N 0 0 236.315 1.610 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NCc1cnns1 ZINC000400245438 344444841 /nfs/dbraw/zinc/44/48/41/344444841.db2.gz SOOMVKCRTBMLQV-SCZZXKLOSA-N 0 0 222.317 1.710 10 30 BDEERN COC(=O)Cn1cc(C#N)c(-c2cccs2)n1 ZINC000409440484 344463472 /nfs/dbraw/zinc/46/34/72/344463472.db2.gz UBHMXGHUDORTGH-UHFFFAOYSA-N 0 0 247.279 1.656 10 30 BDEERN C[C@@H](NC(=O)C(C)(C)C#N)[C@@H]1CCCO1 ZINC000044351898 344539361 /nfs/dbraw/zinc/53/93/61/344539361.db2.gz WTCUQWFCXNKAEK-BDAKNGLRSA-N 0 0 210.277 1.220 10 30 BDEERN C#C[C@H](NN)c1csc(Br)c1 ZINC000158126128 344548995 /nfs/dbraw/zinc/54/89/95/344548995.db2.gz AZLBMMAACHETPD-LURJTMIESA-N 0 0 231.118 1.648 10 30 BDEERN C#CC[C@H](C)NC(=O)c1cccc(Cl)n1 ZINC000127782206 344649462 /nfs/dbraw/zinc/64/94/62/344649462.db2.gz JLYDJOBVYZMMHB-QMMMGPOBSA-N 0 0 222.675 1.877 10 30 BDEERN N#C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCO1 ZINC000259672358 344682114 /nfs/dbraw/zinc/68/21/14/344682114.db2.gz AZWKACVORLOHMT-AXFHLTTASA-N 0 0 222.288 1.364 10 30 BDEERN O=c1ccc2c(n1CCCS)CCC2 ZINC000127716820 344622125 /nfs/dbraw/zinc/62/21/25/344622125.db2.gz IEGRYDXAWATHSJ-UHFFFAOYSA-N 0 0 209.314 1.657 10 30 BDEERN N#C[C@H]1CCCC[C@@H]1NC(=O)c1cc[nH]c1 ZINC000259701852 344684914 /nfs/dbraw/zinc/68/49/14/344684914.db2.gz COPXGDGSOQQVFH-KOLCDFICSA-N 0 0 217.272 1.827 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CCc1cccnc1 ZINC000259745737 344686879 /nfs/dbraw/zinc/68/68/79/344686879.db2.gz GIUPZZIKUNPVKC-STQMWFEESA-N 0 0 243.310 1.823 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)Cc1ccco1 ZINC000260072518 344706821 /nfs/dbraw/zinc/70/68/21/344706821.db2.gz PYKLIEOVDQGLDY-ONGXEEELSA-N 0 0 218.256 1.631 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)Cc1ccco1 ZINC000260072479 344706918 /nfs/dbraw/zinc/70/69/18/344706918.db2.gz PYKLIEOVDQGLDY-KOLCDFICSA-N 0 0 218.256 1.631 10 30 BDEERN CCC[C@@H]1C[C@@H](OS(C)(=O)=O)CCO1 ZINC000166195109 344779672 /nfs/dbraw/zinc/77/96/72/344779672.db2.gz JWXFZRFTECASJX-BDAKNGLRSA-N 0 0 222.306 1.310 10 30 BDEERN CS[C@@H]1CC[C@@H](NC(=O)CS)C1 ZINC000235118221 344802005 /nfs/dbraw/zinc/80/20/05/344802005.db2.gz WALIXLJVKFFQEJ-RNFRBKRXSA-N 0 0 205.348 1.317 10 30 BDEERN C#CCn1cnc(Cl)c(Br)c1=O ZINC000166317744 344854451 /nfs/dbraw/zinc/85/44/51/344854451.db2.gz YWWZDMGOVCLRQT-UHFFFAOYSA-N 0 0 247.479 1.292 10 30 BDEERN CCN1CCO[C@H](CNc2ccc(C#N)nc2)C1 ZINC000135816105 344898563 /nfs/dbraw/zinc/89/85/63/344898563.db2.gz ILTWHCDJPMIWPV-CYBMUJFWSA-N 0 0 246.314 1.086 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@@]1(C)C(C)(C)OC ZINC000300954900 537871713 /nfs/dbraw/zinc/87/17/13/537871713.db2.gz HLSZKBVHVUOWMU-IUCAKERBSA-N 0 0 222.668 1.308 10 30 BDEERN COC(=O)[C@@]1(Cl)O[C@@]1(C)C(C)(C)OC ZINC000300954899 537872257 /nfs/dbraw/zinc/87/22/57/537872257.db2.gz HLSZKBVHVUOWMU-DTWKUNHWSA-N 0 0 222.668 1.308 10 30 BDEERN C=CCNC(=O)CP(=O)(OCC)OCC ZINC000225031341 345075895 /nfs/dbraw/zinc/07/58/95/345075895.db2.gz LPTKGGMGGUREAF-UHFFFAOYSA-N 0 0 235.220 1.555 10 30 BDEERN N#Cc1cnc(OC(F)(F)F)cc1N ZINC000238705608 345116158 /nfs/dbraw/zinc/11/61/58/345116158.db2.gz ZZJJJZKWYORJDP-UHFFFAOYSA-N 0 0 203.123 1.434 10 30 BDEERN N#Cc1cc(OC(F)(F)F)ncc1O ZINC000238670818 345108165 /nfs/dbraw/zinc/10/81/65/345108165.db2.gz STOPHTUNPDORDE-UHFFFAOYSA-N 0 0 204.107 1.557 10 30 BDEERN CC(C)N(C)C(=O)CN[C@H]1CCC[C@H]1C#N ZINC000408468037 345317777 /nfs/dbraw/zinc/31/77/77/345317777.db2.gz PMEFDODXEJZGRV-QWRGUYRKSA-N 0 0 223.320 1.135 10 30 BDEERN Cn1ncc(Cl)c1CN[C@H]1CCC[C@@H]1C#N ZINC000335622050 345426679 /nfs/dbraw/zinc/42/66/79/345426679.db2.gz FAKAAHKHZGPHQK-SCZZXKLOSA-N 0 0 238.722 1.855 10 30 BDEERN CCN(CCC#N)C(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000094036713 345669311 /nfs/dbraw/zinc/66/93/11/345669311.db2.gz VPGAYUBFJWYJJK-GHMZBOCLSA-N 0 0 238.331 1.952 10 30 BDEERN C#CC[C@@](O)(C(=O)OCC)c1ccccc1 ZINC000034146144 345817867 /nfs/dbraw/zinc/81/78/67/345817867.db2.gz SBUQTUKEOGYYAA-ZDUSSCGKSA-N 0 0 218.252 1.461 10 30 BDEERN CCOC(=O)c1ccc(C#CCCO)cc1 ZINC000141650182 345861221 /nfs/dbraw/zinc/86/12/21/345861221.db2.gz PTWYIYXCAQUMDL-UHFFFAOYSA-N 0 0 218.252 1.597 10 30 BDEERN CCOC(C#C[C@@H](O)C(C)(C)C)OCC ZINC000142681256 345873429 /nfs/dbraw/zinc/87/34/29/345873429.db2.gz PHWKRIVYEQOMIJ-SNVBAGLBSA-N 0 0 214.305 1.796 10 30 BDEERN C#CCC(=O)Nc1nc(C)cc(Cl)n1 ZINC000235842492 345946883 /nfs/dbraw/zinc/94/68/83/345946883.db2.gz LBHRQLNVUVWLTH-UHFFFAOYSA-N 0 0 209.636 1.400 10 30 BDEERN CCCCCCCOC(=O)N[C@H]1C(=O)O[C@H]1C ZINC000096283412 346110395 /nfs/dbraw/zinc/11/03/95/346110395.db2.gz XCISPNHJRAVKNV-VHSXEESVSA-N 0 0 243.303 1.997 10 30 BDEERN N#Cc1cc(-c2nc([C@@H]3CCCOC3)no2)c[nH]1 ZINC000236223355 346212670 /nfs/dbraw/zinc/21/26/70/346212670.db2.gz MGVJPNGWNLQWDB-MRVPVSSYSA-N 0 0 244.254 1.830 10 30 BDEERN C#CC(=O)Nc1ncnc(Cl)c1Cl ZINC000236067984 346187792 /nfs/dbraw/zinc/18/77/92/346187792.db2.gz UYKPOHAAFKMUDC-UHFFFAOYSA-N 0 0 216.027 1.355 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC[C@@H](O)C(F)(F)F ZINC000236536459 346247762 /nfs/dbraw/zinc/24/77/62/346247762.db2.gz GPNFUQTXMSRXEL-XHNCKOQMSA-N 0 0 236.237 1.582 10 30 BDEERN Cc1cccc(C)c1OCC/C(N)=N/O ZINC000019503931 179045822 /nfs/dbraw/zinc/04/58/22/179045822.db2.gz DHHOEEIZNHSNKE-UHFFFAOYSA-N 0 0 208.261 1.819 10 30 BDEERN Cc1nnc([C@H](C)N[C@H]2CCC[C@H]2C#N)o1 ZINC000393813834 259391099 /nfs/dbraw/zinc/39/10/99/259391099.db2.gz TYGSEPHXNIEGNA-HGNGGELXSA-N 0 0 220.276 1.721 10 30 BDEERN C/[N+]([O-])=C\c1ccc(Br)o1 ZINC000225441170 370648069 /nfs/dbraw/zinc/64/80/69/370648069.db2.gz UNCIQOKJXUWLIL-XBXARRHUSA-N 0 0 205.031 1.493 10 30 BDEERN Cc1nc(N[C@@H]2CCC[C@@H](O)C2)ccc1C#N ZINC000589859636 346744599 /nfs/dbraw/zinc/74/45/99/346744599.db2.gz MISBOXCOPKGITR-VXGBXAGGSA-N 0 0 231.299 1.399 10 30 BDEERN C=C(C)CNC(=O)N[C@@H]1COc2ccccc21 ZINC000163671410 133659825 /nfs/dbraw/zinc/65/98/25/133659825.db2.gz BFXVOTUMZVHMES-LLVKDONJSA-N 0 0 232.283 1.995 10 30 BDEERN C#CC[NH2+]Cc1cc(OC)ccc1OC ZINC000019875653 347303011 /nfs/dbraw/zinc/30/30/11/347303011.db2.gz ALQMKKZHNDOETE-UHFFFAOYSA-N 0 0 205.257 1.427 10 30 BDEERN CC(C)(C)[C@@H](O)CNC(=O)C1(C#N)CCC1 ZINC000120397013 535062003 /nfs/dbraw/zinc/06/20/03/535062003.db2.gz MBFOJQUDMILSDT-VIFPVBQESA-N 0 0 224.304 1.203 10 30 BDEERN Cc1ccccc1N(C)C[C@@](C)(N)C#N ZINC000049989326 179294943 /nfs/dbraw/zinc/29/49/43/179294943.db2.gz XICLFSRJBMFJCK-LBPRGKRZSA-N 0 0 203.289 1.672 10 30 BDEERN CC(C)(C#N)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000592714926 347808716 /nfs/dbraw/zinc/80/87/16/347808716.db2.gz OTMAGLNCJIDZAJ-IVZWLZJFSA-N 0 0 206.289 1.841 10 30 BDEERN CC[C@@H](C#N)C(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000593678157 347931829 /nfs/dbraw/zinc/93/18/29/347931829.db2.gz ALTCKOJKCKVIPG-USZNOCQGSA-N 0 0 238.331 1.856 10 30 BDEERN CCc1nnc(CN2CCC[C@@H](CC#N)C2)n1C ZINC000595616743 348289244 /nfs/dbraw/zinc/28/92/44/348289244.db2.gz XDCFLUMHGUMSLS-NSHDSACASA-N 0 0 247.346 1.503 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@H]3CCC[C@H]32)n1 ZINC000596133008 348447158 /nfs/dbraw/zinc/44/71/58/348447158.db2.gz ANSFMDVWTJTOEI-MWLCHTKSSA-N 0 0 228.299 1.899 10 30 BDEERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(C#N)C1 ZINC000205162316 348460454 /nfs/dbraw/zinc/46/04/54/348460454.db2.gz USPTWTHJMZOWBA-KWQFWETISA-N 0 0 208.261 1.767 10 30 BDEERN CN1c2cc(C#N)ccc2NC(=O)C(C)(C)C1=O ZINC000205186827 348464328 /nfs/dbraw/zinc/46/43/28/348464328.db2.gz LLTKSOYTBKDHOL-UHFFFAOYSA-N 0 0 243.266 1.499 10 30 BDEERN CC(=O)/C=C\NS(=O)(=O)c1ccc(C)cc1 ZINC000205739784 348584379 /nfs/dbraw/zinc/58/43/79/348584379.db2.gz GRLYLNFCHRAMQX-FPLPWBNLSA-N 0 0 239.296 1.376 10 30 BDEERN CN1C[C@H](CNc2ccc(F)cc2C#N)CC1=O ZINC000596489772 348559902 /nfs/dbraw/zinc/55/99/02/348559902.db2.gz DUSLJIYZHJTDAR-VIFPVBQESA-N 0 0 247.273 1.588 10 30 BDEERN Cc1ncc(CN[C@H]2CCC[C@H]2C#N)n1C ZINC000597083535 348659486 /nfs/dbraw/zinc/65/94/86/348659486.db2.gz RQHOSPMSJIIKHB-JQWIXIFHSA-N 0 0 218.304 1.510 10 30 BDEERN CCc1nc(C#N)cc(N2C[C@H](C)C[C@H](O)C2)n1 ZINC000401960116 348895419 /nfs/dbraw/zinc/89/54/19/348895419.db2.gz NLGGGMJCUVIBET-KOLCDFICSA-N 0 0 246.314 1.118 10 30 BDEERN C[C@]1(C#N)CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000598421585 348959003 /nfs/dbraw/zinc/95/90/03/348959003.db2.gz JTSPOEUOJDEKOX-LSCVPOLPSA-N 0 0 218.300 1.795 10 30 BDEERN CCOC(=O)c1cccc(C#N)c1[N+](=O)[O-] ZINC000616578398 349124404 /nfs/dbraw/zinc/12/44/04/349124404.db2.gz RBAUQMBLTVHGRC-UHFFFAOYSA-N 0 0 220.184 1.643 10 30 BDEERN CO/C=C(/C#C[Si](C)(C)C)C(=O)OC ZINC000199173266 349136423 /nfs/dbraw/zinc/13/64/23/349136423.db2.gz IFUQWCLXGYBCCS-HJWRWDBZSA-N 0 0 212.321 1.571 10 30 BDEERN COC(=O)C#C[C@@H](O)c1cccc(C)c1 ZINC000199456456 349225609 /nfs/dbraw/zinc/22/56/09/349225609.db2.gz WUTCLLDQKDZRAH-LLVKDONJSA-N 0 0 204.225 1.205 10 30 BDEERN CC[C@H](OS(C)(=O)=O)c1cccc(C#N)c1 ZINC000216620935 350007147 /nfs/dbraw/zinc/00/71/47/350007147.db2.gz YZARNHVNBOHIPF-NSHDSACASA-N 0 0 239.296 1.986 10 30 BDEERN N#Cc1cc2c(cn1)[nH]c1ncc(O)cc21 ZINC000117450101 350043484 /nfs/dbraw/zinc/04/34/84/350043484.db2.gz DTGBXECCBCNBEE-UHFFFAOYSA-N 0 0 210.196 1.688 10 30 BDEERN Cc1nc(I)oc1C#N ZINC000095830301 179994940 /nfs/dbraw/zinc/99/49/40/179994940.db2.gz BZYKTLBHVZKZBG-UHFFFAOYSA-N 0 0 233.996 1.459 10 30 BDEERN Cc1ccncc1C(=N)Nc1ccc(F)cn1 ZINC000218432422 350093387 /nfs/dbraw/zinc/09/33/87/350093387.db2.gz GXYYGJYCJKMMPJ-UHFFFAOYSA-N 0 0 230.246 1.961 10 30 BDEERN CCOC(=O)[C@@]1(CC#N)CCCCC1=O ZINC000196791912 350140152 /nfs/dbraw/zinc/14/01/52/350140152.db2.gz PMHFHSPCJVMCRY-LLVKDONJSA-N 0 0 209.245 1.593 10 30 BDEERN CC[C@H](N[C@H]1CCCC[C@H]1C#N)C(=O)OC ZINC000304554907 350162534 /nfs/dbraw/zinc/16/25/34/350162534.db2.gz VABGZKKWWPWCAG-DCAQKATOSA-N 0 0 224.304 1.610 10 30 BDEERN CC(=O)N1CC[C@@]2(CC[C@@H](CS)C2)C1 ZINC000095082833 191053861 /nfs/dbraw/zinc/05/38/61/191053861.db2.gz NINVFSODLVSJIO-GHMZBOCLSA-N 0 0 213.346 1.955 10 30 BDEERN CCC[C@@]1(C(=O)OCC)O[C@@]1(CC)COC ZINC000212099855 538065804 /nfs/dbraw/zinc/06/58/04/538065804.db2.gz KJCMYIKKVNOQFH-RYUDHWBXSA-N 0 0 230.304 1.914 10 30 BDEERN Cc1nc[nH]c1CN[C@H]1CCC[C@@H]1C#N ZINC000061892647 180122344 /nfs/dbraw/zinc/12/23/44/180122344.db2.gz BJKDYQMAEKAOAC-ZJUUUORDSA-N 0 0 204.277 1.500 10 30 BDEERN C/C(=N\O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000098210080 191061735 /nfs/dbraw/zinc/06/17/35/191061735.db2.gz XHJCYRIQWZMLHM-MBFWDRTGSA-N 0 0 234.299 1.738 10 30 BDEERN CC(C)[C@@H](C=O)CNC(=O)OC(C)(C)C ZINC000098209736 191061882 /nfs/dbraw/zinc/06/18/82/191061882.db2.gz FCTUHRCTKMXYGY-SECBINFHSA-N 0 0 215.293 1.982 10 30 BDEERN COCCN(CC#N)C[C@@H]1CCC[C@H](O)C1 ZINC000316477289 350218296 /nfs/dbraw/zinc/21/82/96/350218296.db2.gz LZAOVDPMICUWAD-NEPJUHHUSA-N 0 0 226.320 1.009 10 30 BDEERN COCCN(CC#N)C[C@@H]1CCC[C@@H](O)C1 ZINC000316477294 350219022 /nfs/dbraw/zinc/21/90/22/350219022.db2.gz LZAOVDPMICUWAD-VXGBXAGGSA-N 0 0 226.320 1.009 10 30 BDEERN CCCCC(=O)NCc1cccc(C#CCO)c1 ZINC000049588130 168621247 /nfs/dbraw/zinc/62/12/47/168621247.db2.gz RXVNNZGHXIFYEJ-UHFFFAOYSA-N 0 0 245.322 1.837 10 30 BDEERN Cc1nccn1Cc1ccccc1C#CCO ZINC000049619066 180269412 /nfs/dbraw/zinc/26/94/12/180269412.db2.gz NCOLNTCVJWKOAG-UHFFFAOYSA-N 0 0 226.279 1.584 10 30 BDEERN CSc1ccc(/C(N)=N/O)cc1F ZINC000038063686 350301538 /nfs/dbraw/zinc/30/15/38/350301538.db2.gz PQFJVNYIOHAUSZ-UHFFFAOYSA-N 0 0 200.238 1.642 10 30 BDEERN CC(C)(C)[C@@H](O)CNc1ccnc(C#N)n1 ZINC000324466202 350303043 /nfs/dbraw/zinc/30/30/43/350303043.db2.gz ZLFMLPLZYWPIHW-QMMMGPOBSA-N 0 0 220.276 1.167 10 30 BDEERN Cc1nn(C)c(C)c1[C@H](C#N)NC[C@@H]1CCCO1 ZINC000037940283 180349519 /nfs/dbraw/zinc/34/95/19/180349519.db2.gz RILBSRABRKRPRN-RYUDHWBXSA-N 0 0 248.330 1.370 10 30 BDEERN Cc1nn(C)c(N2CCCC[C@@H]2C)c1C#N ZINC000104310956 180355336 /nfs/dbraw/zinc/35/53/36/180355336.db2.gz ZBEAMUKTHTYPDZ-VIFPVBQESA-N 0 0 218.304 1.979 10 30 BDEERN Cc1nn(C)c(OC[C@@H]2CCCCO2)c1C#N ZINC000104312486 180359689 /nfs/dbraw/zinc/35/96/89/180359689.db2.gz USYNCXLPOGIKAO-JTQLQIEISA-N 0 0 235.287 1.548 10 30 BDEERN CC(C)(C#N)c1ccc(N)c([N+](=O)[O-])c1 ZINC000034237856 350464975 /nfs/dbraw/zinc/46/49/75/350464975.db2.gz HXUDOAGYBDGZDA-UHFFFAOYSA-N 0 0 205.217 1.978 10 30 BDEERN Cc1nn(CC[C@H](C#N)NC2CC2)c(C)c1C ZINC000062440447 180389489 /nfs/dbraw/zinc/38/94/89/180389489.db2.gz WTVKXLVCNBQPGS-CYBMUJFWSA-N 0 0 232.331 1.843 10 30 BDEERN Cc1nnc(S[C@@H]2CCC[C@H]2C#N)n1C ZINC000071137174 180439812 /nfs/dbraw/zinc/43/98/12/180439812.db2.gz ZMIUCGWCMMWMQA-DTWKUNHWSA-N 0 0 222.317 1.908 10 30 BDEERN Cn1ccc(CN[C@H]2CCC[C@@H]2C#N)n1 ZINC000124763973 350713037 /nfs/dbraw/zinc/71/30/37/350713037.db2.gz KGOJRGUYVRZLLK-KOLCDFICSA-N 0 0 204.277 1.202 10 30 BDEERN COC(=O)c1cc(C#N)cc(Cl)c1N ZINC000159493660 350765121 /nfs/dbraw/zinc/76/51/21/350765121.db2.gz FOTVAIBBOQONIJ-UHFFFAOYSA-N 0 0 210.620 1.580 10 30 BDEERN Cc1cc(N)nc(SC[C@H](C)C#N)n1 ZINC000306706575 350854017 /nfs/dbraw/zinc/85/40/17/350854017.db2.gz LUSRVIVNHXEUPQ-ZCFIWIBFSA-N 0 0 208.290 1.619 10 30 BDEERN N#Cc1ccc([C@@H]2CCCN(C(N)=O)C2)cc1 ZINC000616619799 350928436 /nfs/dbraw/zinc/92/84/36/350928436.db2.gz KCMCMZQAGKSPAA-GFCCVEGCSA-N 0 0 229.283 1.816 10 30 BDEERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H](CC#N)C2)O1 ZINC000397650114 350958509 /nfs/dbraw/zinc/95/85/09/350958509.db2.gz TYCZRHCHCDAJOF-IJLUTSLNSA-N 0 0 236.315 1.706 10 30 BDEERN Cn1ncnc1C(=O)C1=CCCCCC1 ZINC000306794529 351043591 /nfs/dbraw/zinc/04/35/91/351043591.db2.gz GAGOPIYCCWSUPG-UHFFFAOYSA-N 0 0 205.261 1.888 10 30 BDEERN Cc1cc(F)ccc1C(=O)C(C#N)C#N ZINC000159867598 351014912 /nfs/dbraw/zinc/01/49/12/351014912.db2.gz BIUOUHOJDMUESC-UHFFFAOYSA-N 0 0 202.188 1.980 10 30 BDEERN N#Cc1cccc([C@@H]2COCCN2C(N)=O)c1 ZINC000616642375 351153216 /nfs/dbraw/zinc/15/32/16/351153216.db2.gz IRNXVQMSVAFQLB-NSHDSACASA-N 0 0 231.255 1.010 10 30 BDEERN CCn1nc(C)cc1C(=O)N[C@@H]1CCC[C@H]1C#N ZINC000090123524 363012654 /nfs/dbraw/zinc/01/26/54/363012654.db2.gz QWWNQRNKHORXML-WDEREUQCSA-N 0 0 246.314 1.634 10 30 BDEERN N#Cc1ccc([C@H]2COCCCN2C(N)=O)cc1 ZINC000616649340 351177826 /nfs/dbraw/zinc/17/78/26/351177826.db2.gz VLRRJQZVXGMZPT-GFCCVEGCSA-N 0 0 245.282 1.400 10 30 BDEERN CCCCCCCC[S@@](=O)C[C@H](O)CO ZINC000071788552 168655076 /nfs/dbraw/zinc/65/50/76/168655076.db2.gz RIFTWNDKDOBMLN-ABAIWWIYSA-N 0 0 236.377 1.449 10 30 BDEERN CC(C)[C@@]1(C)C[C@H]1NC(=O)C#CBr ZINC000306857488 351183757 /nfs/dbraw/zinc/18/37/57/351183757.db2.gz ZXEMLKPVHQFMCW-PSASIEDQSA-N 0 0 244.132 1.893 10 30 BDEERN CC[C@H](C#N)C(=O)N[C@H](C)c1ncc(C)o1 ZINC000231744875 351288028 /nfs/dbraw/zinc/28/80/28/351288028.db2.gz IQNMVQNSQCSUIM-RKDXNWHRSA-N 0 0 221.260 1.710 10 30 BDEERN Cc1nnc(CN[C@H]2CCC[C@H]2C#N)s1 ZINC000380003460 351317894 /nfs/dbraw/zinc/31/78/94/351317894.db2.gz ODDMRODHGWKZKS-IUCAKERBSA-N 0 0 222.317 1.628 10 30 BDEERN Cc1nc(CN[C@@H]2CCCC[C@@H]2C#N)no1 ZINC000231803555 351371762 /nfs/dbraw/zinc/37/17/62/351371762.db2.gz WPJBRVHILJUHAK-NXEZZACHSA-N 0 0 220.276 1.550 10 30 BDEERN N/C(CCCOCCc1ccccn1)=N\O ZINC000034958507 351364479 /nfs/dbraw/zinc/36/44/79/351364479.db2.gz GKJVOFXGTDLMEP-UHFFFAOYSA-N 0 0 223.276 1.167 10 30 BDEERN CCn1ccnc1[C@H]1CCC[C@@H](C=O)O1 ZINC000307051356 351453086 /nfs/dbraw/zinc/45/30/86/351453086.db2.gz SPYIODZEGMWSOW-VHSXEESVSA-N 0 0 208.261 1.712 10 30 BDEERN CC(C)(C#N)c1nc[nH]c(=O)c1Br ZINC000307158154 351509543 /nfs/dbraw/zinc/50/95/43/351509543.db2.gz ZDUANNMYZYUQIW-UHFFFAOYSA-N 0 0 242.076 1.746 10 30 BDEERN C[C@H](C#N)n1ccc(Br)n1 ZINC000307167227 351537196 /nfs/dbraw/zinc/53/71/96/351537196.db2.gz RAAGFKCHQCNKFF-RXMQYKEDSA-N 0 0 200.039 1.730 10 30 BDEERN CC(C)[C@@H]1C[C@@]2(CC[C@@H](C=O)O2)CCO1 ZINC000307188099 351590757 /nfs/dbraw/zinc/59/07/57/351590757.db2.gz QVJGRYAFHXCKJI-SDDRHHMPSA-N 0 0 212.289 1.938 10 30 BDEERN C=CCO[C@H](C)CNC(=O)C(F)(F)F ZINC000307236826 351724999 /nfs/dbraw/zinc/72/49/99/351724999.db2.gz NXQHVICRTKOFHJ-ZCFIWIBFSA-N 0 0 211.183 1.256 10 30 BDEERN C[C@@H]1C[C@@H](NC(=O)C#CBr)[C@@H](C)O1 ZINC000307253121 351784248 /nfs/dbraw/zinc/78/42/48/351784248.db2.gz UPRDMQRSUNVJOZ-BWZBUEFSSA-N 0 0 246.104 1.024 10 30 BDEERN Brc1ccc(N=NC2COC2)cn1 ZINC000307254199 351788024 /nfs/dbraw/zinc/78/80/24/351788024.db2.gz XCFQDFAKRPPCHH-UHFFFAOYSA-N 0 0 242.076 1.642 10 30 BDEERN C#CCNCc1coc(Br)c1 ZINC000307251951 351772804 /nfs/dbraw/zinc/77/28/04/351772804.db2.gz REYGVISHJWSNLT-UHFFFAOYSA-N 0 0 214.062 1.765 10 30 BDEERN C=C(Br)Cn1ccc(=O)[nH]c1=S ZINC000168372927 351986004 /nfs/dbraw/zinc/98/60/04/351986004.db2.gz RADVZEOBVPUHTI-UHFFFAOYSA-N 0 0 247.117 1.441 10 30 BDEERN Cn1cc([C@H](C#N)NC2CCCCC2)cn1 ZINC000037969506 180668178 /nfs/dbraw/zinc/66/81/78/180668178.db2.gz YCSSGSLFGOMUGJ-LBPRGKRZSA-N 0 0 218.304 1.907 10 30 BDEERN CN(O)C(=O)c1ccc(N)c(Cl)c1 ZINC000307338930 352059665 /nfs/dbraw/zinc/05/96/65/352059665.db2.gz HPPPWEGXFITHML-UHFFFAOYSA-N 0 0 200.625 1.383 10 30 BDEERN C=CCN(CCO)c1ncc(C)c(C)n1 ZINC000301894549 166341587 /nfs/dbraw/zinc/34/15/87/166341587.db2.gz NCRYMHIOUGSHDA-UHFFFAOYSA-N 0 0 207.277 1.078 10 30 BDEERN COC(=O)[C@]1(C(C)C)O[C@]1(C)[C@H]1CCOC1 ZINC000252965655 538103608 /nfs/dbraw/zinc/10/36/08/538103608.db2.gz XDWOBISNQWOCHW-WCQGTBRESA-N 0 0 228.288 1.380 10 30 BDEERN COC(=O)CCC(=O)c1ccccc1C#N ZINC000232226751 352484204 /nfs/dbraw/zinc/48/42/04/352484204.db2.gz NCGFZCPXNQNGMR-UHFFFAOYSA-N 0 0 217.224 1.694 10 30 BDEERN CC[C@H](S)C(=O)N1C[C@@H](C)C[C@@H]1C ZINC000307441484 352597194 /nfs/dbraw/zinc/59/71/94/352597194.db2.gz AGQGYPHMFOWJBM-CIUDSAMLSA-N 0 0 201.335 1.952 10 30 BDEERN CC[C@H](S)C(=O)N1C[C@H](C)C[C@@H]1C ZINC000307441492 352597234 /nfs/dbraw/zinc/59/72/34/352597234.db2.gz AGQGYPHMFOWJBM-VGMNWLOBSA-N 0 0 201.335 1.952 10 30 BDEERN N#Cc1ccncc1-n1cc(Br)cn1 ZINC000129382944 352584459 /nfs/dbraw/zinc/58/44/59/352584459.db2.gz UACUIFAVCIMBNV-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN CCC[C@@H]1C[C@@H]1NC(=O)C#CBr ZINC000307539858 352644436 /nfs/dbraw/zinc/64/44/36/352644436.db2.gz QPCYRHXIWBVIAU-SFYZADRCSA-N 0 0 230.105 1.647 10 30 BDEERN CC(C)c1ccccc1NC(=O)C/C(N)=N/O ZINC000036929729 187768414 /nfs/dbraw/zinc/76/84/14/187768414.db2.gz GRLXIIZOFMJDRG-UHFFFAOYSA-N 0 0 235.287 1.885 10 30 BDEERN C=C(C)C(=O)c1ncncc1Br ZINC000307521130 352635815 /nfs/dbraw/zinc/63/58/15/352635815.db2.gz SXVLOVQQCVFJTP-UHFFFAOYSA-N 0 0 227.061 1.998 10 30 BDEERN C=C(Cl)CNC(=O)[C@H]1OCC[C@H]1C ZINC000157593321 187810023 /nfs/dbraw/zinc/81/00/23/187810023.db2.gz NSECMLQOJOWPOH-SVRRBLITSA-N 0 0 203.669 1.280 10 30 BDEERN C=C(Br)CN1CCO[C@@H]2C[C@@H]21 ZINC000307626933 352708344 /nfs/dbraw/zinc/70/83/44/352708344.db2.gz LAZZNWLQUXRIMQ-JGVFFNPUSA-N 0 0 218.094 1.368 10 30 BDEERN C=C(C)CN=C(NC#N)Nc1cccnc1 ZINC000026577083 187831325 /nfs/dbraw/zinc/83/13/25/187831325.db2.gz NJBMWPWDGBWPJO-UHFFFAOYSA-N 0 0 215.260 1.496 10 30 BDEERN Cn1cc([C@H]2CCCN2CC2(C#N)CC2)cn1 ZINC000334316093 352947550 /nfs/dbraw/zinc/94/75/50/352947550.db2.gz OJNYNBWVBDGWOT-GFCCVEGCSA-N 0 0 230.315 1.861 10 30 BDEERN CC(C)=NNc1cn[nH]c(=O)c1Cl ZINC000306684929 353034356 /nfs/dbraw/zinc/03/43/56/353034356.db2.gz DHEQMSXHQBPJQX-UHFFFAOYSA-N 0 0 200.629 1.231 10 30 BDEERN O=C(NO)c1cc(Cl)c(Br)[nH]1 ZINC000306700004 353036068 /nfs/dbraw/zinc/03/60/68/353036068.db2.gz YCOOJBNFQNYFMQ-UHFFFAOYSA-N 0 0 239.456 1.550 10 30 BDEERN C=C[C@H](C)Nc1nc(Cl)nc(N(C)C)n1 ZINC000229319440 353110488 /nfs/dbraw/zinc/11/04/88/353110488.db2.gz JAEOYWDJMHLNCZ-LURJTMIESA-N 0 0 227.699 1.577 10 30 BDEERN C=C(Br)CN1CCCc2[nH]nnc21 ZINC000307749420 353126730 /nfs/dbraw/zinc/12/67/30/353126730.db2.gz GNJNLTQFHYELQX-UHFFFAOYSA-N 0 0 243.108 1.466 10 30 BDEERN O=C(C#CBr)Nc1ccncc1O ZINC000307759040 353131066 /nfs/dbraw/zinc/13/10/66/353131066.db2.gz QNTKNLJQBRQABF-UHFFFAOYSA-N 0 0 241.044 1.082 10 30 BDEERN CCO/C=C1/C[C@H](C(=O)OC)CCC1=O ZINC000308997489 538109955 /nfs/dbraw/zinc/10/99/55/538109955.db2.gz XYBARABBVDSBBX-XZZQCUQZSA-N 0 0 212.245 1.449 10 30 BDEERN CC[C@@H](Nc1cnc(C#N)cn1)c1noc(C)n1 ZINC000126180878 353248320 /nfs/dbraw/zinc/24/83/20/353248320.db2.gz YZRQKIOKEJXWQW-SECBINFHSA-N 0 0 244.258 1.603 10 30 BDEERN COC(=O)C#Cc1ccc2c(c1)CCC2 ZINC000070835126 353261445 /nfs/dbraw/zinc/26/14/45/353261445.db2.gz GOVBHDWTFDCULW-UHFFFAOYSA-N 0 0 200.237 1.700 10 30 BDEERN CC(C)[C@@H](S)C(=O)N1CC[C@@H](C)C1 ZINC000232750294 353359914 /nfs/dbraw/zinc/35/99/14/353359914.db2.gz GQEJNWMBQANFKQ-RKDXNWHRSA-N 0 0 201.335 1.809 10 30 BDEERN C=CCNC(=O)[C@@H](C)Oc1ccc(NC)cc1 ZINC000038057171 166384876 /nfs/dbraw/zinc/38/48/76/166384876.db2.gz PUJURHMQMUJPFX-SNVBAGLBSA-N 0 0 234.299 1.798 10 30 BDEERN CC(C)(C)OC(=O)N1CSC[C@@H]1C#N ZINC000006882651 188459227 /nfs/dbraw/zinc/45/92/27/188459227.db2.gz HTZOKOCBWIYDLT-ZETCQYMHSA-N 0 0 214.290 1.820 10 30 BDEERN O=c1[nH]ncc(NN=Cc2ccccc2)c1Cl ZINC000031778449 188452224 /nfs/dbraw/zinc/45/22/24/188452224.db2.gz ZFHRQEPULCZNBK-MLPAPPSSSA-N 0 0 248.673 1.869 10 30 BDEERN C#C[C@H](C)NC(=O)N[C@H]1CCOc2ccccc21 ZINC000186127674 353867695 /nfs/dbraw/zinc/86/76/95/353867695.db2.gz RRVHVHISKLFLSS-JQWIXIFHSA-N 0 0 244.294 1.831 10 30 BDEERN N#CCC(=O)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000083352329 181034256 /nfs/dbraw/zinc/03/42/56/181034256.db2.gz CTJXLNLUNCISNK-UHFFFAOYSA-N 0 0 223.163 1.586 10 30 BDEERN N#CCCN(C(=O)c1cc(N)c[nH]1)C1CC1 ZINC000040346034 181037298 /nfs/dbraw/zinc/03/72/98/181037298.db2.gz QKZIAMULVCBVCZ-UHFFFAOYSA-N 0 0 218.260 1.115 10 30 BDEERN N#CC[C@@H]1Cc2nc(N)sc2C(=O)C1 ZINC000075614351 181046270 /nfs/dbraw/zinc/04/62/70/181046270.db2.gz IIJZNVUTNFKRKT-RXMQYKEDSA-N 0 0 207.258 1.384 10 30 BDEERN C=C(C(=O)OCC)[C@@H](O)c1ccccn1 ZINC000019835909 188532204 /nfs/dbraw/zinc/53/22/04/188532204.db2.gz OXGFZHBSHKPYOS-SNVBAGLBSA-N 0 0 207.229 1.234 10 30 BDEERN C=CC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000082533400 188535011 /nfs/dbraw/zinc/53/50/11/188535011.db2.gz AKHRGUPIZOYQPF-UHFFFAOYSA-N 0 0 210.254 1.459 10 30 BDEERN N#CCn1cnc2cc(Br)cnc21 ZINC000057793132 181052008 /nfs/dbraw/zinc/05/20/08/181052008.db2.gz MBHJAJCBQNSLJY-UHFFFAOYSA-N 0 0 237.060 1.717 10 30 BDEERN N#C[C@@H](CN1CCOCC1)c1ccccc1 ZINC000041228978 181054436 /nfs/dbraw/zinc/05/44/36/181054436.db2.gz MFKFPDHHUQOVKG-ZDUSSCGKSA-N 0 0 216.284 1.626 10 30 BDEERN C=CC[C@@](C(=O)OC)(N(C)C)C(F)(F)F ZINC000096308550 188544430 /nfs/dbraw/zinc/54/44/30/188544430.db2.gz BUXRWXZANLWPLS-QMMMGPOBSA-N 0 0 225.210 1.598 10 30 BDEERN N#C[C@H](Cc1ccccc1)C(=O)N1CCCC1 ZINC000044808612 181064117 /nfs/dbraw/zinc/06/41/17/181064117.db2.gz AUNVUFXDDVFABQ-ZDUSSCGKSA-N 0 0 228.295 1.991 10 30 BDEERN N#C[C@H](N)COc1cccc(Br)c1 ZINC000019665766 181064811 /nfs/dbraw/zinc/06/48/11/181064811.db2.gz GQAZGLCEDQWAOT-QMMMGPOBSA-N 0 0 241.088 1.679 10 30 BDEERN N#C[C@H](N)CCSc1nc2ccccc2[nH]1 ZINC000062453951 181065138 /nfs/dbraw/zinc/06/51/38/181065138.db2.gz LDBXLKBAIMGIEA-MRVPVSSYSA-N 0 0 232.312 1.896 10 30 BDEERN N#C[C@H](NCC1CC1)c1ccc(O)cc1 ZINC000037946868 181065686 /nfs/dbraw/zinc/06/56/86/181065686.db2.gz YOULHLMTEZTHER-LBPRGKRZSA-N 0 0 202.257 1.956 10 30 BDEERN C=CCNC(=O)[C@H](C)Nc1cccc(OC)c1 ZINC000020312580 166388311 /nfs/dbraw/zinc/38/83/11/166388311.db2.gz MZYDLWHYGBLRMX-JTQLQIEISA-N 0 0 234.299 1.798 10 30 BDEERN N#C[C@H](NC[C@H]1CCCO1)c1cccnc1 ZINC000037940135 181065876 /nfs/dbraw/zinc/06/58/76/181065876.db2.gz JUCLLWPJASUEIK-NEPJUHHUSA-N 0 0 217.272 1.415 10 30 BDEERN N#C[C@H](NCCCO)c1ccc(Cl)cc1 ZINC000020174113 181066204 /nfs/dbraw/zinc/06/62/04/181066204.db2.gz KURKBUXLZBAARI-NSHDSACASA-N 0 0 224.691 1.877 10 30 BDEERN N#C[C@H](NC[C@@H]1CCCO1)c1cccc(O)c1 ZINC000037940091 181066366 /nfs/dbraw/zinc/06/63/66/181066366.db2.gz ZFHDYWNKLSNFDB-STQMWFEESA-N 0 0 232.283 1.725 10 30 BDEERN N#C[C@@H]1CCCCC[C@H]1N1CCCC[C@@H]1C(N)=O ZINC000042404920 181058486 /nfs/dbraw/zinc/05/84/86/181058486.db2.gz VMJAUKBMGHTSID-YNEHKIRRSA-N 0 0 249.358 1.799 10 30 BDEERN N#C[C@@H]1CCCN1C(=O)c1cccnc1 ZINC000057490885 181060120 /nfs/dbraw/zinc/06/01/20/181060120.db2.gz XZUSJAOTTANMLM-JTQLQIEISA-N 0 0 201.229 1.210 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cscn1 ZINC000062357378 181060147 /nfs/dbraw/zinc/06/01/47/181060147.db2.gz GESNDWABXROUHX-JGVFFNPUSA-N 0 0 221.285 1.565 10 30 BDEERN N#C[C@@H]1CCC[C@H]1Nc1nccn(C2CC2)c1=O ZINC000408120552 181060165 /nfs/dbraw/zinc/06/01/65/181060165.db2.gz HRNFGWJYDHCHJP-GXSJLCMTSA-N 0 0 244.298 1.104 10 30 BDEERN N#Cc1[nH]c2cccc3c2c1CCNC3=O ZINC000013491956 181071273 /nfs/dbraw/zinc/07/12/73/181071273.db2.gz HBZGWQIGAVXYTC-UHFFFAOYSA-N 0 0 211.224 1.325 10 30 BDEERN C#CCn1nc(C)c(Br)c1C ZINC000040544019 188575001 /nfs/dbraw/zinc/57/50/01/188575001.db2.gz SCHQGINZAWZNRB-UHFFFAOYSA-N 0 0 213.078 1.896 10 30 BDEERN N#Cc1c(F)cccc1-n1ccc(N)n1 ZINC000040516824 181074697 /nfs/dbraw/zinc/07/46/97/181074697.db2.gz LROOBYOVNLTYSQ-UHFFFAOYSA-N 0 0 202.192 1.465 10 30 BDEERN N#C[C@H]1CCC[C@H]1NCC[NH+]1CCCC1 ZINC000054830109 181069999 /nfs/dbraw/zinc/06/99/99/181069999.db2.gz KQLANDPECXKDKU-VXGBXAGGSA-N 0 0 207.321 1.364 10 30 BDEERN N#C[C@H]1CCC[C@H]1[NH2+]CCCCn1ccnc1 ZINC000054828278 181070112 /nfs/dbraw/zinc/07/01/12/181070112.db2.gz AAHAFJFZOZQVNT-CHWSQXEVSA-N 0 0 232.331 1.945 10 30 BDEERN CC(C)NC(=S)NN=C1CCSC1 ZINC000308139864 354203776 /nfs/dbraw/zinc/20/37/76/354203776.db2.gz HSENHVLUBBTULL-UHFFFAOYSA-N 0 0 217.363 1.352 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)c1ccncc1 ZINC000036737859 181088939 /nfs/dbraw/zinc/08/89/39/181088939.db2.gz JGYMQEDANXADAW-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1cc(N)cnc1NC1CCC(O)CC1 ZINC000037758859 181089275 /nfs/dbraw/zinc/08/92/75/181089275.db2.gz SUEGLHPUDASJBO-UHFFFAOYSA-N 0 0 232.287 1.251 10 30 BDEERN N#Cc1cc(N)ccc1NC(=O)c1ccccn1 ZINC000036737861 181089472 /nfs/dbraw/zinc/08/94/72/181089472.db2.gz DKANIECDMSBLMX-UHFFFAOYSA-N 0 0 238.250 1.788 10 30 BDEERN N#Cc1ccc(C(=O)N2CCC[C@@H]2CCCO)o1 ZINC000336794929 181098413 /nfs/dbraw/zinc/09/84/13/181098413.db2.gz GSXZSQNHUVBJBY-SNVBAGLBSA-N 0 0 248.282 1.528 10 30 BDEERN N#Cc1ccc(C(=O)Nc2ccncc2N)nc1 ZINC000104227517 181101500 /nfs/dbraw/zinc/10/15/00/181101500.db2.gz POBBIRVHIHJJDE-UHFFFAOYSA-N 0 0 239.238 1.183 10 30 BDEERN N#Cc1ccc(CCO)cc1Br ZINC000145091754 181102959 /nfs/dbraw/zinc/10/29/59/181102959.db2.gz IKKYKHCXMRYOAS-UHFFFAOYSA-N 0 0 226.073 1.856 10 30 BDEERN N#Cc1ccc(NC2CCC(O)CC2)c(N)c1 ZINC000035674311 181119785 /nfs/dbraw/zinc/11/97/85/181119785.db2.gz JQFOSUBWCFMADY-UHFFFAOYSA-N 0 0 231.299 1.856 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCC[C@H]2O)c(N)c1 ZINC000051999706 181124214 /nfs/dbraw/zinc/12/42/14/181124214.db2.gz OKOWOLJRAUTVRO-CHWSQXEVSA-N 0 0 231.299 1.856 10 30 BDEERN N#Cc1ccc(N[C@@H]2CCCNC2=O)c(F)c1 ZINC000050396684 181124538 /nfs/dbraw/zinc/12/45/38/181124538.db2.gz TZGONNICSPGLNY-LLVKDONJSA-N 0 0 233.246 1.388 10 30 BDEERN N#Cc1ccc(OC[C@@H]2CCOC2)c(N)c1 ZINC000042410830 181128918 /nfs/dbraw/zinc/12/89/18/181128918.db2.gz YXAVIWLVAKZZQU-SNVBAGLBSA-N 0 0 218.256 1.556 10 30 BDEERN N#Cc1ccc(NC[C@@H]2[C@H]3COC[C@H]32)cn1 ZINC000309570062 181123255 /nfs/dbraw/zinc/12/32/55/181123255.db2.gz MMCMOGONVHTVBC-CNDDSTCGSA-N 0 0 215.256 1.258 10 30 BDEERN N#Cc1cccc(C#Cc2csc(N)n2)c1 ZINC000066104347 181134984 /nfs/dbraw/zinc/13/49/84/181134984.db2.gz JAEKGWCMCXPYLV-UHFFFAOYSA-N 0 0 225.276 1.997 10 30 BDEERN N#Cc1cccc(C#N)c1N1CC[C@@H](O)C1 ZINC000302436968 181134649 /nfs/dbraw/zinc/13/46/49/181134649.db2.gz MIRVJPJVXUQYNV-LLVKDONJSA-N 0 0 213.240 1.001 10 30 BDEERN N#Cc1cccc(N[C@@H]2CCC[C@@H]2O)n1 ZINC000270053412 181142115 /nfs/dbraw/zinc/14/21/15/181142115.db2.gz MVVJIAXAMCUASU-ZJUUUORDSA-N 0 0 203.245 1.279 10 30 BDEERN N#Cc1cccc(Oc2ncc(N)cn2)c1 ZINC000040456042 181143643 /nfs/dbraw/zinc/14/36/43/181143643.db2.gz VWVZZOMTQODNNW-UHFFFAOYSA-N 0 0 212.212 1.723 10 30 BDEERN N#Cc1ccccc1C[C@@H]1COCC[C@H]1O ZINC000095078347 181146698 /nfs/dbraw/zinc/14/66/98/181146698.db2.gz RVRRIJVEYCKICG-CHWSQXEVSA-N 0 0 217.268 1.498 10 30 BDEERN N#Cc1cccnc1N[C@H]1CCC[C@H]1O ZINC000265608498 181154111 /nfs/dbraw/zinc/15/41/11/181154111.db2.gz UMWKSFCEWOACLG-VHSXEESVSA-N 0 0 203.245 1.279 10 30 BDEERN N#Cc1cn2c(cccc2Br)n1 ZINC000036226533 181161774 /nfs/dbraw/zinc/16/17/74/181161774.db2.gz WSPCOIDBAUSGFC-UHFFFAOYSA-N 0 0 222.045 1.968 10 30 BDEERN N#Cc1cnn(-c2ccccc2N)c1Cl ZINC000072190431 181164926 /nfs/dbraw/zinc/16/49/26/181164926.db2.gz RMGGTUYLWXCMBK-UHFFFAOYSA-N 0 0 218.647 1.980 10 30 BDEERN N#Cc1nc(N[C@@H]2CCC[C@@H]2O)ccc1Cl ZINC000267196050 181168691 /nfs/dbraw/zinc/16/86/91/181168691.db2.gz IGKZOGTWGPUIDC-SCZZXKLOSA-N 0 0 237.690 1.932 10 30 BDEERN N#Cc1ncccc1CN1CCC(C=O)CC1 ZINC000061664186 181170104 /nfs/dbraw/zinc/17/01/04/181170104.db2.gz NDOOLJFMYHPCSH-UHFFFAOYSA-N 0 0 229.283 1.364 10 30 BDEERN N#Cc1nc(N[C@H]2CCC[C@@H]2O)ccc1[N+](=O)[O-] ZINC000302719651 181168356 /nfs/dbraw/zinc/16/83/56/181168356.db2.gz KSZPQPBVGQEOJU-XVKPBYJWSA-N 0 0 248.242 1.187 10 30 BDEERN N#Cc1nccnc1Sc1ncccc1N ZINC000054378885 181175488 /nfs/dbraw/zinc/17/54/88/181175488.db2.gz LUDURHQRMOLBRU-UHFFFAOYSA-N 0 0 229.268 1.477 10 30 BDEERN N/C(=N\O)c1ccc(OCC(F)(F)F)cc1 ZINC000019422111 181181207 /nfs/dbraw/zinc/18/12/07/181181207.db2.gz NZRYGGIDDLLGLY-UHFFFAOYSA-N 0 0 234.177 1.722 10 30 BDEERN CC(C)c1nccnc1N1CCO[C@H](C#N)C1 ZINC000413123118 191358205 /nfs/dbraw/zinc/35/82/05/191358205.db2.gz BPSIFICPNDFCSH-SNVBAGLBSA-N 0 0 232.287 1.329 10 30 BDEERN N/C(=N/O)c1cccc(OC[C@H]2CCOC2)c1 ZINC000049688719 181178905 /nfs/dbraw/zinc/17/89/05/181178905.db2.gz VRGOBUZLKNHUGR-VIFPVBQESA-N 0 0 236.271 1.196 10 30 BDEERN N/C(=N/O)c1ccc(N2CCCOCC2)cc1 ZINC000061918783 181178921 /nfs/dbraw/zinc/17/89/21/181178921.db2.gz NMHRZTDIBMUVMC-UHFFFAOYSA-N 0 0 235.287 1.008 10 30 BDEERN N/C(=N\O)c1ccc(OCc2ccccn2)cc1 ZINC000019474574 181181080 /nfs/dbraw/zinc/18/10/80/181181080.db2.gz HTDABCBVBOLQPW-UHFFFAOYSA-N 0 0 243.266 1.755 10 30 BDEERN N/C(=N/O)[C@H]1CCC[C@H]1NC(=O)c1ccccc1 ZINC000061887417 181179796 /nfs/dbraw/zinc/17/97/96/181179796.db2.gz SHCRAIPNGYZHSY-WDEREUQCSA-N 0 0 247.298 1.332 10 30 BDEERN N/C(=N/O)[C@@H]1CCC[C@H]1NC(=O)c1ccccc1 ZINC000061887419 181179948 /nfs/dbraw/zinc/17/99/48/181179948.db2.gz SHCRAIPNGYZHSY-GHMZBOCLSA-N 0 0 247.298 1.332 10 30 BDEERN N/C(=N\O)c1cccnc1OC1CCCC1 ZINC000019470976 181180909 /nfs/dbraw/zinc/18/09/09/181180909.db2.gz URSBRPJFUSMHDB-UHFFFAOYSA-N 0 0 221.260 1.498 10 30 BDEERN N/C(=N\O)c1ccnc(OCC(F)(F)F)c1 ZINC000019802716 181180950 /nfs/dbraw/zinc/18/09/50/181180950.db2.gz DRPIEXFZXFGKFO-UHFFFAOYSA-N 0 0 235.165 1.117 10 30 BDEERN N/C(=N\O)c1ccc(C(=O)N2CCCC2)cc1 ZINC000036929623 181181751 /nfs/dbraw/zinc/18/17/51/181181751.db2.gz ZGHCSBWDYDSRKI-UHFFFAOYSA-N 0 0 233.271 1.017 10 30 BDEERN N/C(CCCOc1ccc([N+](=O)[O-])cc1)=N\O ZINC000038080185 181182517 /nfs/dbraw/zinc/18/25/17/181182517.db2.gz XCCAXYSUIQUGLC-UHFFFAOYSA-N 0 0 239.231 1.500 10 30 BDEERN N/C(CC[N@H+](CCc1ccccc1)C1CC1)=N/O ZINC000042531521 181182642 /nfs/dbraw/zinc/18/26/42/181182642.db2.gz IPTJQKRFFKIGML-UHFFFAOYSA-N 0 0 247.342 1.830 10 30 BDEERN NN=C(NC1CC1)c1cccc2cccnc21 ZINC000061439164 181183438 /nfs/dbraw/zinc/18/34/38/181183438.db2.gz SYLPDTZFXROZJA-UHFFFAOYSA-N 0 0 226.283 1.607 10 30 BDEERN N#CCn1cnc(Cl)c(Br)c1=O ZINC000166311448 355381549 /nfs/dbraw/zinc/38/15/49/355381549.db2.gz QDYHMBUHDKVBSC-UHFFFAOYSA-N 0 0 248.467 1.183 10 30 BDEERN C=C(Cl)Cn1cnc(Cl)c(N)c1=O ZINC000166269765 355352453 /nfs/dbraw/zinc/35/24/53/355352453.db2.gz XMGAQACVGICJRG-UHFFFAOYSA-N 0 0 220.059 1.231 10 30 BDEERN N/C(Cc1ncccc1Br)=N/O ZINC000219174173 355424209 /nfs/dbraw/zinc/42/42/09/355424209.db2.gz HPUAVYQZALIEEJ-UHFFFAOYSA-N 0 0 230.065 1.133 10 30 BDEERN CCCCN(C(=O)C/C(N)=N/O)[C@H](C)CC ZINC000042612882 168752300 /nfs/dbraw/zinc/75/23/00/168752300.db2.gz OMRZJADFJCEGQQ-SECBINFHSA-N 0 0 229.324 1.550 10 30 BDEERN N#Cc1cnccc1N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000399140900 355769479 /nfs/dbraw/zinc/76/94/79/355769479.db2.gz UXUTYKNFZHALOW-GVXVVHGQSA-N 0 0 243.310 1.550 10 30 BDEERN CC(C)(C)OC(=O)N1CC([C@H]2C[C@H]2C=O)C1 ZINC000217743746 355804838 /nfs/dbraw/zinc/80/48/38/355804838.db2.gz YQYJEADAKMEMTI-WPRPVWTQSA-N 0 0 225.288 1.688 10 30 BDEERN N#C[C@H]1CCC[C@@H]1NC(=O)N1CCC(C#N)CC1 ZINC000336030634 134058335 /nfs/dbraw/zinc/05/83/35/134058335.db2.gz OPQIRIZWKZORDR-NEPJUHHUSA-N 0 0 246.314 1.624 10 30 BDEERN CC1=C(C#C[C@H](C)O)C(C)(C)C[C@H](O)C1 ZINC000014587985 355868085 /nfs/dbraw/zinc/86/80/85/355868085.db2.gz PJYBCOAMCYWPHQ-WDEREUQCSA-N 0 0 208.301 1.868 10 30 BDEERN C[C@H](C#N)NC(=O)[C@H]1CCc2ccccc2C1 ZINC000223452909 355923607 /nfs/dbraw/zinc/92/36/07/355923607.db2.gz JIUJFJXDOFNESC-MFKMUULPSA-N 0 0 228.295 1.820 10 30 BDEERN Cc1nnsc1CN[C@@H]1CCC[C@H]1C#N ZINC000384159323 356426260 /nfs/dbraw/zinc/42/62/60/356426260.db2.gz JHWMGFZUBJTDRE-DTWKUNHWSA-N 0 0 222.317 1.628 10 30 BDEERN CC(C)[C@@](C)(C#N)NC(=O)[C@H]1CCCO[C@H]1C ZINC000251260241 535306181 /nfs/dbraw/zinc/30/61/81/535306181.db2.gz YPNYVWSSWANTBK-GMXVVIOVSA-N 0 0 238.331 1.856 10 30 BDEERN C#C[C@H](O)c1c(OC)cc(OC)cc1OC ZINC000021998476 356546383 /nfs/dbraw/zinc/54/63/83/356546383.db2.gz SWTIFAXMKKYMLJ-VIFPVBQESA-N 0 0 222.240 1.379 10 30 BDEERN CNc1ncc(C#C[Si](C)(C)C)cn1 ZINC000204687281 134153227 /nfs/dbraw/zinc/15/32/27/134153227.db2.gz OLBXBEFTFKNAKP-UHFFFAOYSA-N 0 0 205.337 1.747 10 30 BDEERN Cn1ncc(N)c1Cc1cccc(C#N)c1 ZINC000675070255 538500357 /nfs/dbraw/zinc/50/03/57/538500357.db2.gz NDJWPKLJRMBQGT-UHFFFAOYSA-N 0 0 212.256 1.465 10 30 BDEERN N#Cc1cnc2c([N+](=O)[O-])ccc(Cl)n12 ZINC000675073651 538505609 /nfs/dbraw/zinc/50/56/09/538505609.db2.gz SAPVYLORVAKEIQ-UHFFFAOYSA-N 0 0 222.591 1.768 10 30 BDEERN CC(C)(C)OC(=O)N1CC[C@]2(C1)OC=CC2=O ZINC000675078766 538515969 /nfs/dbraw/zinc/51/59/69/538515969.db2.gz LDPNVMRVSPJBTN-GFCCVEGCSA-N 0 0 239.271 1.479 10 30 BDEERN COC(=O)C#Cc1ccc(Cl)c(N)c1 ZINC000675078915 538517625 /nfs/dbraw/zinc/51/76/25/538517625.db2.gz NLYQVNVKZPWODT-UHFFFAOYSA-N 0 0 209.632 1.447 10 30 BDEERN C#CCNC(=O)CNc1cc(Cl)ccc1C#N ZINC000302711113 134158338 /nfs/dbraw/zinc/15/83/38/134158338.db2.gz DNJBRWPSEQMRAD-UHFFFAOYSA-N 0 0 247.685 1.373 10 30 BDEERN CCOC(=O)[C@H]1O[C@@]1(C)Cc1ccccc1 ZINC000084324838 538533009 /nfs/dbraw/zinc/53/30/09/538533009.db2.gz GYKBQIHYDPIGSR-YPMHNXCESA-N 0 0 220.268 1.950 10 30 BDEERN COC(=O)[C@@H]1O[C@]12CCOc1ccccc12 ZINC000084324243 538530105 /nfs/dbraw/zinc/53/01/05/538530105.db2.gz RPJNRTFRAHEHGX-JQWIXIFHSA-N 0 0 220.224 1.236 10 30 BDEERN C=CCS(=O)(=O)N(C)Cc1cccc(N)c1 ZINC000582360287 357104283 /nfs/dbraw/zinc/10/42/83/357104283.db2.gz HRMOPACIPOWIRN-UHFFFAOYSA-N 0 0 240.328 1.216 10 30 BDEERN CCOC(=O)[C@H]1O[C@]1(C)c1ccc(F)cn1 ZINC000156529255 538786916 /nfs/dbraw/zinc/78/69/16/538786916.db2.gz JTNFMFAKLZXXHB-MWLCHTKSSA-N 0 0 225.219 1.398 10 30 BDEERN CC#CCC[N@@H+]1CC[C@H](C(=O)[O-])C[C@H]1C ZINC000300055334 357180118 /nfs/dbraw/zinc/18/01/18/357180118.db2.gz DTCODDRYYKCIKJ-MNOVXSKESA-N 0 0 209.289 1.585 10 30 BDEERN N#Cc1ncccc1-n1cc(Br)cn1 ZINC000130092398 357184953 /nfs/dbraw/zinc/18/49/53/357184953.db2.gz ISSWHXXPVZPIOV-UHFFFAOYSA-N 0 0 249.071 1.901 10 30 BDEERN N#Cc1ncccc1-n1cc(Cl)cn1 ZINC000130092184 357185190 /nfs/dbraw/zinc/18/51/90/357185190.db2.gz TUAMUWARLJFRFF-UHFFFAOYSA-N 0 0 204.620 1.792 10 30 BDEERN Cc1nc(C)c(F)c(NC[C@@H](C)C#N)n1 ZINC000393742951 357295258 /nfs/dbraw/zinc/29/52/58/357295258.db2.gz LMVWYWGDJXFCDB-LURJTMIESA-N 0 0 208.240 1.226 10 30 BDEERN CC(C)(C)OC(=O)C#CC1CCCOC1 ZINC000685952918 538895117 /nfs/dbraw/zinc/89/51/17/538895117.db2.gz GZTQWGVPTQQNAN-JTQLQIEISA-N 0 0 210.273 1.758 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CC12CCOCC2 ZINC000610505582 357958039 /nfs/dbraw/zinc/95/80/39/357958039.db2.gz HJUGBYJHWWNVCV-QJPTWQEYSA-N 0 0 248.326 1.612 10 30 BDEERN CC(=O)N/C=C\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000584611899 358275693 /nfs/dbraw/zinc/27/56/93/358275693.db2.gz VQZMTSOKEBAZSR-SREVYHEPSA-N 0 0 234.211 1.427 10 30 BDEERN CCOC(=O)/C(=C/CC(C)C)[N+](=O)[O-] ZINC000584591596 358249440 /nfs/dbraw/zinc/24/94/40/358249440.db2.gz IXLKKTLTRFMTNU-VURMDHGXSA-N 0 0 201.222 1.756 10 30 BDEERN C#CCn1nc2c(cc1=O)CCc1ccccc1-2 ZINC000584597366 358254352 /nfs/dbraw/zinc/25/43/52/358254352.db2.gz CDBUXLDPMOJWKQ-UHFFFAOYSA-N 0 0 236.274 1.642 10 30 BDEERN COC(=O)c1cc(/C=N/NO)ccc1Cl ZINC000584597564 358255011 /nfs/dbraw/zinc/25/50/11/358255011.db2.gz TWRVTVKKZZEUSJ-VZUCSPMQSA-N 0 0 228.635 1.439 10 30 BDEERN C=CC[S@](=O)c1ccccc1C(=O)OC ZINC000584606706 358266095 /nfs/dbraw/zinc/26/60/95/358266095.db2.gz JPKFHYQGQYFDSZ-HNNXBMFYSA-N 0 0 224.281 1.767 10 30 BDEERN C[C@@H](C#C[Si](C)(C)C)[C@H](O)CCO ZINC000584608958 358269856 /nfs/dbraw/zinc/26/98/56/358269856.db2.gz HPNKWYRHZBBXOW-VHSXEESVSA-N 0 0 200.354 1.247 10 30 BDEERN O=C1C=CO[C@H](/C=C/c2ccccn2)C1 ZINC000584609728 358271265 /nfs/dbraw/zinc/27/12/65/358271265.db2.gz XLDBBAPBDJVOTG-ZYOFXKKJSA-N 0 0 201.225 1.967 10 30 BDEERN N#Cc1ccc2[nH+]c3ccccc3c(NN)c2c1 ZINC000584624056 358291913 /nfs/dbraw/zinc/29/19/13/358291913.db2.gz YIZDLBWOIRRSBS-UHFFFAOYSA-N 0 0 234.262 1.967 10 30 BDEERN COC(=O)/C=C(/C)NC(=O)c1ccc(C#N)cc1 ZINC000584624446 358292583 /nfs/dbraw/zinc/29/25/83/358292583.db2.gz JTRFEUHRZNTJAY-CLFYSBASSA-N 0 0 244.250 1.365 10 30 BDEERN C=CCn1cc([Si](C)(C)C)ccc1=O ZINC000584616684 358281380 /nfs/dbraw/zinc/28/13/80/358281380.db2.gz SOXRRXWUWJQXIV-UHFFFAOYSA-N 0 0 207.349 1.580 10 30 BDEERN C=CCNC(=O)c1cc(C)c(C)[nH]c1=O ZINC000584633209 358316244 /nfs/dbraw/zinc/31/62/44/358316244.db2.gz WDABACSNDJVQFQ-UHFFFAOYSA-N 0 0 206.245 1.320 10 30 BDEERN COc1ccc(C#CCCC(N)=O)cc1 ZINC000584637100 358322355 /nfs/dbraw/zinc/32/23/55/358322355.db2.gz CQWJFBRAKZUJRG-UHFFFAOYSA-N 0 0 203.241 1.312 10 30 BDEERN C=C(Cl)CN1CCO[C@H](C[NH+](C)C)C1 ZINC000105926466 358438497 /nfs/dbraw/zinc/43/84/97/358438497.db2.gz SULNXNYEDXMNDQ-SNVBAGLBSA-N 0 0 218.728 1.001 10 30 BDEERN Cc1nn(C)cc1CN[C@H]1CCC[C@@H]1C#N ZINC000127898542 358566968 /nfs/dbraw/zinc/56/69/68/358566968.db2.gz QQOULBQTXCEKED-PWSUYJOCSA-N 0 0 218.304 1.510 10 30 BDEERN C[C@H](S)C(=O)N[C@@H]1CC[C@H](C)[C@@H]1C ZINC000300226089 358569443 /nfs/dbraw/zinc/56/94/43/358569443.db2.gz QVKWQSQVNWJZEF-XSPKLOCKSA-N 0 0 201.335 1.856 10 30 BDEERN COC(=O)c1coc(CN[C@H]2CCC[C@H]2C#N)c1 ZINC000130830098 358649320 /nfs/dbraw/zinc/64/93/20/358649320.db2.gz LDYZDKZLEHRFKV-CABZTGNLSA-N 0 0 248.282 1.848 10 30 BDEERN O=C(COc1cccc(Br)c1)NO ZINC000306158215 358953810 /nfs/dbraw/zinc/95/38/10/358953810.db2.gz DSEBATXVGUEWOA-UHFFFAOYSA-N 0 0 246.060 1.333 10 30 BDEERN C[C@H]1CC[C@H]1Nc1snc(N)c1C#N ZINC000306190333 359004679 /nfs/dbraw/zinc/00/46/79/359004679.db2.gz GMCWNVUDKBNGFJ-CAHLUQPWSA-N 0 0 208.290 1.807 10 30 BDEERN N#Cc1ccc(N2C[C@@H]3CCC[C@H]32)nn1 ZINC000611241527 359233070 /nfs/dbraw/zinc/23/30/70/359233070.db2.gz TXQRLJAKSMTRHL-WCBMZHEXSA-N 0 0 200.245 1.337 10 30 BDEERN COS(=O)(=O)Cc1ccc(F)cc1 ZINC000306202740 359292245 /nfs/dbraw/zinc/29/22/45/359292245.db2.gz LPVVFZHSOSWAGD-UHFFFAOYSA-N 0 0 204.222 1.302 10 30 BDEERN O=C[C@@]1([C@@H]2CCCOC2)CCCS1 ZINC000306282158 359512898 /nfs/dbraw/zinc/51/28/98/359512898.db2.gz YSQIPLNWKZFSDF-NXEZZACHSA-N 0 0 200.303 1.878 10 30 BDEERN CC[C@H]1CCCN(C(=O)C#CBr)C1 ZINC000306309229 359591118 /nfs/dbraw/zinc/59/11/18/359591118.db2.gz IDVBHPCEHIOLHC-VIFPVBQESA-N 0 0 244.132 1.991 10 30 BDEERN C[C@@H](CO)Oc1ccc(C#N)cc1Cl ZINC000306325492 359609407 /nfs/dbraw/zinc/60/94/07/359609407.db2.gz WNPXATROXJAWBJ-ZETCQYMHSA-N 0 0 211.648 1.971 10 30 BDEERN O=C(C#CBr)Nc1cccc(F)n1 ZINC000306368610 359699034 /nfs/dbraw/zinc/69/90/34/359699034.db2.gz IQCVQMMKZMBTNZ-UHFFFAOYSA-N 0 0 243.035 1.515 10 30 BDEERN C[C@@](Br)(C#N)[C@H]1CCCO1 ZINC000306441477 360008182 /nfs/dbraw/zinc/00/81/82/360008182.db2.gz SWQPLTSRGDMORZ-RNFRBKRXSA-N 0 0 204.067 1.843 10 30 BDEERN C=C([C@H](O)C1CCOCC1)C(F)(F)F ZINC000306446558 360010438 /nfs/dbraw/zinc/01/04/38/360010438.db2.gz VBTSPQJRPLOOEI-QMMMGPOBSA-N 0 0 210.195 1.892 10 30 BDEERN Cc1nn(C)c(C)c1[C@@H]1CC[C@@H](C=O)O1 ZINC000306449153 360015906 /nfs/dbraw/zinc/01/59/06/360015906.db2.gz LLDDGQQUKAHCKD-UWVGGRQHSA-N 0 0 208.261 1.456 10 30 BDEERN N#CC1(C(=O)NC[C@H]2CCC[C@H]2O)CCCC1 ZINC000089170122 359996989 /nfs/dbraw/zinc/99/69/89/359996989.db2.gz VQPBLKBNCIMULR-GHMZBOCLSA-N 0 0 236.315 1.348 10 30 BDEERN C=C(Br)CN[S@](=O)CCC ZINC000306519872 360343724 /nfs/dbraw/zinc/34/37/24/360343724.db2.gz JNUBHRBRMCUWTO-SNVBAGLBSA-N 0 0 226.139 1.558 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)NC1CCCC1 ZINC000094890694 360324999 /nfs/dbraw/zinc/32/49/99/360324999.db2.gz RQMBZNSHZGSDPO-ONGXEEELSA-N 0 0 221.304 1.920 10 30 BDEERN C[C@H](S)C(=O)N1CCSC[C@@H](C)C1 ZINC000306561976 360438046 /nfs/dbraw/zinc/43/80/46/360438046.db2.gz TYMFATMOIFVDKZ-YUMQZZPRSA-N 0 0 219.375 1.516 10 30 BDEERN Cc1csc(CNC2(C#N)CCC2)n1 ZINC000306542737 360411599 /nfs/dbraw/zinc/41/15/99/360411599.db2.gz RFAIDLDXXKIKRN-UHFFFAOYSA-N 0 0 207.302 1.987 10 30 BDEERN CC1CC(NC(=O)C#CBr)C1 ZINC000306548201 360418550 /nfs/dbraw/zinc/41/85/50/360418550.db2.gz COHUFBUNBRBPAC-UHFFFAOYSA-N 0 0 216.078 1.257 10 30 BDEERN COC(=O)c1cc(F)c(C#N)cc1OC ZINC000238361559 360948854 /nfs/dbraw/zinc/94/88/54/360948854.db2.gz MYWUYZLYGKPVFK-UHFFFAOYSA-N 0 0 209.176 1.493 10 30 BDEERN C=C(C[N@@H+]1CCc2sccc2C1)C(=O)[O-] ZINC000069907473 361000088 /nfs/dbraw/zinc/00/00/88/361000088.db2.gz NYBVYJSRJHHREG-UHFFFAOYSA-N 0 0 223.297 1.747 10 30 BDEERN C#CCOc1cncc(Br)c1 ZINC000070043252 361384198 /nfs/dbraw/zinc/38/41/98/361384198.db2.gz NWFWFKCBABXGAM-UHFFFAOYSA-N 0 0 212.046 1.856 10 30 BDEERN CSc1nn(C(C)(C)C)c(N)c1C#N ZINC000036929504 361579521 /nfs/dbraw/zinc/57/95/21/361579521.db2.gz RJVGDDWFFZLMCO-UHFFFAOYSA-N 0 0 210.306 1.814 10 30 BDEERN CC(C)(C)S(=O)(=O)N1CCC[C@@H]1C#N ZINC000070662257 361705226 /nfs/dbraw/zinc/70/52/26/361705226.db2.gz DDMRHTICAUNJSZ-MRVPVSSYSA-N 0 0 216.306 1.103 10 30 BDEERN N#C[C@H](CO)Cc1ccc(Br)cn1 ZINC000161646472 370749744 /nfs/dbraw/zinc/74/97/44/370749744.db2.gz GDXZXCXEZVDVDW-SSDOTTSWSA-N 0 0 241.088 1.519 10 30 BDEERN Cc1cc(C#N)cc(N[C@@H]2CCO[C@H]2C)n1 ZINC000157588145 193001626 /nfs/dbraw/zinc/00/16/26/193001626.db2.gz DPLNQYLWHZUZMV-GXSJLCMTSA-N 0 0 217.272 1.851 10 30 BDEERN C[C@@H](C#N)CNC(=O)N1CCS[C@@H](C)C1 ZINC000182763373 366939840 /nfs/dbraw/zinc/93/98/40/366939840.db2.gz NQTVBXGLQHMXHE-IUCAKERBSA-N 0 0 227.333 1.293 10 30 BDEERN CCn1ccnc1Cn1ccc(C)c(C#N)c1=O ZINC000183280127 367008688 /nfs/dbraw/zinc/00/86/88/367008688.db2.gz OQBXEWFBVRMKQK-UHFFFAOYSA-N 0 0 242.282 1.293 10 30 BDEERN O=C(CS)NC1CCC(F)(F)CC1 ZINC000225135566 368309463 /nfs/dbraw/zinc/30/94/63/368309463.db2.gz KYHGIFOLROKVFP-UHFFFAOYSA-N 0 0 209.261 1.610 10 30 BDEERN C=C[C@@]1(O)CCOc2cc(OC)ccc21 ZINC000039039624 368409814 /nfs/dbraw/zinc/40/98/14/368409814.db2.gz DJZCYPSDKLGYHN-GFCCVEGCSA-N 0 0 206.241 1.851 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)CCc1cccnc1 ZINC000259745735 370938116 /nfs/dbraw/zinc/93/81/16/370938116.db2.gz GIUPZZIKUNPVKC-QWHCGFSZSA-N 0 0 243.310 1.823 10 30 BDEERN CCCCCCCn1ccc(=O)[nH]c1=O ZINC000111548198 368859651 /nfs/dbraw/zinc/85/96/51/368859651.db2.gz JPUHIKNWVMYJTQ-UHFFFAOYSA-N 0 0 210.277 1.507 10 30 BDEERN COCCN(CCC#N)C(=O)[C@@H]1CCC[C@@H]1C ZINC000230170747 369432185 /nfs/dbraw/zinc/43/21/85/369432185.db2.gz XHXYUTHXHLFVMA-NWDGAFQWSA-N 0 0 238.331 1.811 10 30 BDEERN COC[C@H](C)C[NH2+][C@H]1CCCC[C@H]1C#N ZINC000251133535 369679483 /nfs/dbraw/zinc/67/94/83/369679483.db2.gz UTUIASWCCCAEIQ-WOPDTQHZSA-N 0 0 210.321 1.941 10 30 BDEERN Cc1nc(C#N)n(C[C@@H](O)C(C)(C)C)c1C ZINC000603347213 369931325 /nfs/dbraw/zinc/93/13/25/369931325.db2.gz AHGPTHUVWCPZEM-SNVBAGLBSA-N 0 0 221.304 1.779 10 30 BDEERN CCc1nnc(Cn2c(C)c(C)nc2C#N)n1C ZINC000603348621 369932517 /nfs/dbraw/zinc/93/25/17/369932517.db2.gz FPFXKFCQJIJENQ-UHFFFAOYSA-N 0 0 244.302 1.111 10 30 BDEERN Cc1nnc(N[C@H]2CCC[C@H](O)C2)c(C#N)c1C ZINC000603865528 369996436 /nfs/dbraw/zinc/99/64/36/369996436.db2.gz LMWYHDGHAVRKIS-QWRGUYRKSA-N 0 0 246.314 1.681 10 30 BDEERN N#Cc1cc(N2CCO[C@@H]3CCCC[C@H]32)ncn1 ZINC000310960002 370374034 /nfs/dbraw/zinc/37/40/34/370374034.db2.gz TXPBINWSSVJQFB-VXGBXAGGSA-N 0 0 244.298 1.496 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(C(C)(C)C)n[nH]1 ZINC000125299567 371317013 /nfs/dbraw/zinc/31/70/13/371317013.db2.gz DSDKODOJYJHBJN-SSDOTTSWSA-N 0 0 220.276 1.349 10 30 BDEERN CC(=O)N1Cc2ccc(N)c(C#N)c2C1 ZINC000131873055 371700532 /nfs/dbraw/zinc/70/05/32/371700532.db2.gz QCNLFCHROFEXNZ-UHFFFAOYSA-N 0 0 201.229 1.003 10 30 BDEERN COc1ccc(C#N)cc1C[S@](C)=O ZINC000132046151 371747365 /nfs/dbraw/zinc/74/73/65/371747365.db2.gz AZLDXZHWKZYYOR-CQSZACIVSA-N 0 0 209.270 1.445 10 30 BDEERN Nc1nnc(/N=C/c2ccccc2)s1 ZINC000025495092 181813667 /nfs/dbraw/zinc/81/36/67/181813667.db2.gz WTVUYUNFTYRVAS-IZZDOVSWSA-N 0 0 204.258 1.871 10 30 BDEERN CN(O)C(=O)c1cc(N)cc(Cl)c1 ZINC000306923397 372079102 /nfs/dbraw/zinc/07/91/02/372079102.db2.gz ZYRBMTYFBXMLIM-UHFFFAOYSA-N 0 0 200.625 1.383 10 30 BDEERN CCN(CC)C(=O)CN[C@H]1CCCC[C@@H]1C#N ZINC000228807323 372082421 /nfs/dbraw/zinc/08/24/21/372082421.db2.gz OEEAANNGXKXWOD-NEPJUHHUSA-N 0 0 237.347 1.527 10 30 BDEERN C#CCCNc1cc(Br)nc(C)n1 ZINC000229302377 372139067 /nfs/dbraw/zinc/13/90/67/372139067.db2.gz PCVTYCGMZCRGFB-UHFFFAOYSA-N 0 0 240.104 1.983 10 30 BDEERN C#C[C@@H](C)Nc1nc(Cl)nc(OCC)n1 ZINC000229336057 372144347 /nfs/dbraw/zinc/14/43/47/372144347.db2.gz CRVPKXFILQBYFQ-ZCFIWIBFSA-N 0 0 226.667 1.357 10 30 BDEERN O=C1/C(=C\c2ccoc2)N2CCC1CC2 ZINC000038178898 372387265 /nfs/dbraw/zinc/38/72/65/372387265.db2.gz APTWHAORRBVWBO-YRNVUSSQSA-N 0 0 203.241 1.915 10 30 BDEERN N#Cc1ncc(I)cc1F ZINC000140613920 372729660 /nfs/dbraw/zinc/72/96/60/372729660.db2.gz DFENTSHMWLRNLC-UHFFFAOYSA-N 0 0 247.998 1.697 10 30 BDEERN O=C(CS)c1ccc2c(c1)OCCO2 ZINC000057496223 182005719 /nfs/dbraw/zinc/00/57/19/182005719.db2.gz SDDKOYAPNNDCFL-UHFFFAOYSA-N 0 0 210.254 1.570 10 30 BDEERN CC(C)n1c(C#N)nc2ccccc2c1=O ZINC000039075809 372861385 /nfs/dbraw/zinc/86/13/85/372861385.db2.gz APTXRAOJGKLEAW-UHFFFAOYSA-N 0 0 213.240 1.849 10 30 BDEERN C[C@H](C#N)NC(=O)c1cc(Br)c[nH]1 ZINC000068925372 373090470 /nfs/dbraw/zinc/09/04/70/373090470.db2.gz XVQXWULSKKEHRK-RXMQYKEDSA-N 0 0 242.076 1.419 10 30 BDEERN CSCCn1c(C)c(C)c(C#N)c1N ZINC000069014701 373105677 /nfs/dbraw/zinc/10/56/77/373105677.db2.gz IVGSPFWKLKOGCA-UHFFFAOYSA-N 0 0 209.318 1.922 10 30 BDEERN O=C(NC1CC1)c1cc(F)ccc1C#CCO ZINC000037568562 182099520 /nfs/dbraw/zinc/09/95/20/182099520.db2.gz NMYJMEVECLZSRG-UHFFFAOYSA-N 0 0 233.242 1.062 10 30 BDEERN N#Cc1ncn(CCc2ccsc2)n1 ZINC000069767159 373730670 /nfs/dbraw/zinc/73/06/70/373730670.db2.gz XJXQOFZHWOBYEB-UHFFFAOYSA-N 0 0 204.258 1.454 10 30 BDEERN N#C[C@@H]1CC(=O)N(Cc2cscn2)C1 ZINC000070051701 374117068 /nfs/dbraw/zinc/11/70/68/374117068.db2.gz ALLUVBCHTMUZOC-ZETCQYMHSA-N 0 0 207.258 1.015 10 30 BDEERN CCc1cc(C(=O)OC)cc(C#N)c1OC ZINC000143459215 374187381 /nfs/dbraw/zinc/18/73/81/374187381.db2.gz BVKBVUVLWOBKTC-UHFFFAOYSA-N 0 0 219.240 1.916 10 30 BDEERN OCC#Cc1ccc(CSc2nc[nH]n2)cc1 ZINC000049622641 183031819 /nfs/dbraw/zinc/03/18/19/183031819.db2.gz ODFVRLZDIXNHOE-UHFFFAOYSA-N 0 0 245.307 1.441 10 30 BDEERN OCC#Cc1ccccc1COC[C@H]1CCCO1 ZINC000049621138 183033893 /nfs/dbraw/zinc/03/38/93/183033893.db2.gz IPGGIFQHMMKHCK-OAHLLOKOSA-N 0 0 246.306 1.726 10 30 BDEERN OCC#Cc1ccccc1OC[C@@H]1CCOC1 ZINC000049689718 183034220 /nfs/dbraw/zinc/03/42/20/183034220.db2.gz RPPYXLUCYJMEST-GFCCVEGCSA-N 0 0 232.279 1.446 10 30 BDEERN CCN(CCC#N)c1c(C#N)c(C)nn1C ZINC000104310848 169815685 /nfs/dbraw/zinc/81/56/85/169815685.db2.gz BKNIERHKAFBKSE-UHFFFAOYSA-N 0 0 217.276 1.340 10 30 BDEERN Oc1ccc(/C=N/N2CCCCC2)cc1O ZINC000003307620 183266192 /nfs/dbraw/zinc/26/61/92/183266192.db2.gz GLQKJUQBWCHQHG-UKTHLTGXSA-N 0 0 220.272 1.918 10 30 BDEERN Oc1ccc(CN=Nc2ccccn2)cc1O ZINC000006270232 183266507 /nfs/dbraw/zinc/26/65/07/183266507.db2.gz QYBMEIGNHKROCK-RIYZIHGNSA-N 0 0 229.239 1.939 10 30 BDEERN CCCN(CCC)c1ccc(/C(N)=N/O)cn1 ZINC000019504304 169152009 /nfs/dbraw/zinc/15/20/09/169152009.db2.gz NXHCMTBKRJRWMF-UHFFFAOYSA-N 0 0 236.319 1.803 10 30 BDEERN CCCOCCOCC[C@](C)(C#N)NC1CC1 ZINC000104248710 169310086 /nfs/dbraw/zinc/31/00/86/169310086.db2.gz DJKOKIJMLAMJBP-CYBMUJFWSA-N 0 0 240.347 1.854 10 30 BDEERN CCC[C@@H](C#N)C(=O)Nc1ccn(C)n1 ZINC000044823657 169343169 /nfs/dbraw/zinc/34/31/69/169343169.db2.gz CEJZPOVWMMLXCK-QMMMGPOBSA-N 0 0 206.249 1.298 10 30 BDEERN CCC[C@@H](C)C(=O)N(CC/C(N)=N/O)C(C)C ZINC000042529405 169348593 /nfs/dbraw/zinc/34/85/93/169348593.db2.gz VZEJLFQHRLLAED-SNVBAGLBSA-N 0 0 243.351 1.796 10 30 BDEERN CCN(C(=O)C(C)(C)C#N)[C@@H](C)COC ZINC000044752858 169629853 /nfs/dbraw/zinc/62/98/53/169629853.db2.gz LZHFGFOZXQWQSD-VIFPVBQESA-N 0 0 212.293 1.420 10 30 BDEERN CCN(C(=O)CNc1ccccc1C#N)C1CC1 ZINC000049292516 169636713 /nfs/dbraw/zinc/63/67/13/169636713.db2.gz HTKUTIBRFRQSES-UHFFFAOYSA-N 0 0 243.310 1.981 10 30 BDEERN C#CCCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000192344896 533012361 /nfs/dbraw/zinc/01/23/61/533012361.db2.gz MNKAPUSDMWRJMV-QWRGUYRKSA-N 0 0 209.289 1.426 10 30 BDEERN C[C@@H]1C[C@@H](O)CN(C(=O)c2cccc(C#N)c2)C1 ZINC000335088373 384018132 /nfs/dbraw/zinc/01/81/32/384018132.db2.gz YYRQCMZLFGIOMU-ZWNOBZJWSA-N 0 0 244.294 1.401 10 30 BDEERN O=C1CCC(=O)n2ccc3c2C1=CCC3 ZINC000098091306 384041542 /nfs/dbraw/zinc/04/15/42/384041542.db2.gz UYLDSJHKPOPSMJ-UHFFFAOYSA-N 0 0 201.225 1.821 10 30 BDEERN COC(=O)c1n[nH]c2cccc(C#N)c21 ZINC000044184877 384101231 /nfs/dbraw/zinc/10/12/31/384101231.db2.gz WQLVVPMNQTVYMQ-UHFFFAOYSA-N 0 0 201.185 1.221 10 30 BDEERN COC(=O)C1=C(O)C=C(Cl)C[C@H]1C ZINC000072415996 384104070 /nfs/dbraw/zinc/10/40/70/384104070.db2.gz GXNFBIAXVSMOEI-XRGYYRRGSA-N 0 0 202.637 1.507 10 30 BDEERN CCCO[C@H](/C(N)=N/O)c1ccccc1 ZINC000005648134 384124184 /nfs/dbraw/zinc/12/41/84/384124184.db2.gz MAPKBBPFYZDEQQ-JTQLQIEISA-N 0 0 208.261 1.901 10 30 BDEERN C[C@H]1C[C@H](O)CN(c2ccc(F)cc2C#N)C1 ZINC000335240201 384262569 /nfs/dbraw/zinc/26/25/69/384262569.db2.gz WAXCWCSJLVTIGD-CABZTGNLSA-N 0 0 234.274 1.904 10 30 BDEERN C=CCCCC(=O)N1CCC[C@]1(C)C(=O)OC ZINC000187677552 384294364 /nfs/dbraw/zinc/29/43/64/384294364.db2.gz CMNYSJOBTDHVII-CYBMUJFWSA-N 0 0 239.315 1.897 10 30 BDEERN C[C@@H]1OCC[C@H]1Nc1ncc(C#N)cc1[N+](=O)[O-] ZINC000235349803 384348197 /nfs/dbraw/zinc/34/81/97/384348197.db2.gz LJXLHEJZZRFCET-IONNQARKSA-N 0 0 248.242 1.451 10 30 BDEERN CC[C@@H](NS(=O)(=O)[C@@H](C)C#N)C(C)C ZINC000083922075 384348849 /nfs/dbraw/zinc/34/88/49/384348849.db2.gz NJZVITBJLMPXBM-DTWKUNHWSA-N 0 0 218.322 1.252 10 30 BDEERN CC(=O)/C=C/S(=O)(=O)c1ccccc1 ZINC000095935636 384413968 /nfs/dbraw/zinc/41/39/68/384413968.db2.gz ZRUYZFZASADROY-BQYQJAHWSA-N 0 0 210.254 1.563 10 30 BDEERN COc1ccc([N+](=O)[O-])c(OC)c1CC#N ZINC000575672914 384470993 /nfs/dbraw/zinc/47/09/93/384470993.db2.gz TYLNNBPAOOZZQK-UHFFFAOYSA-N 0 0 222.200 1.678 10 30 BDEERN Cc1cc(C#N)cc(N2C[C@@H](F)C[C@H]2CO)n1 ZINC000408035417 384546464 /nfs/dbraw/zinc/54/64/64/384546464.db2.gz XYTMLEIYIMLXOT-QWRGUYRKSA-N 0 0 235.262 1.171 10 30 BDEERN CCOC1=CC(=O)c2cccc(O)c2C1=O ZINC000196835219 384630093 /nfs/dbraw/zinc/63/00/93/384630093.db2.gz XFHCCSQEBGCFSZ-UHFFFAOYSA-N 0 0 218.208 1.692 10 30 BDEERN N#Cc1cncnc1N1C[C@H]2CCC[C@@H]21 ZINC000565359679 384634805 /nfs/dbraw/zinc/63/48/05/384634805.db2.gz HVIJYGCKFPACJI-SCZZXKLOSA-N 0 0 200.245 1.337 10 30 BDEERN CO[C@@]1(C)C[C@H](Nc2nccc(C#N)n2)C1(C)C ZINC000297423026 384690277 /nfs/dbraw/zinc/69/02/77/384690277.db2.gz HHPQRCYZQPRHAL-GWCFXTLKSA-N 0 0 246.314 1.964 10 30 BDEERN Cc1cccc(CS(=O)(=O)CC#N)c1 ZINC000054965894 384691919 /nfs/dbraw/zinc/69/19/19/384691919.db2.gz WGXKAGFOEXXGKH-UHFFFAOYSA-N 0 0 209.270 1.433 10 30 BDEERN O=C([O-])C[N@@H+]1CC[C@@]2(CC[C@H](CS)C2)C1 ZINC000247397676 384716339 /nfs/dbraw/zinc/71/63/39/384716339.db2.gz MPOUISGKMUMWAQ-GXSJLCMTSA-N 0 0 229.345 1.493 10 30 BDEERN O=CCc1cc(F)cnc1N1CCCCC1=O ZINC000145370312 384776397 /nfs/dbraw/zinc/77/63/97/384776397.db2.gz NWZCRGXMKXCBFH-UHFFFAOYSA-N 0 0 236.246 1.479 10 30 BDEERN C[C@@H]1Cc2cc([C@@H]3CO3)ccc2C(=O)O1 ZINC000145746117 384781117 /nfs/dbraw/zinc/78/11/17/384781117.db2.gz GDYZAIROCXYGSI-HQJQHLMTSA-N 0 0 204.225 1.859 10 30 BDEERN C[C@@H]1Cc2cc([C@H]3CO3)ccc2C(=O)O1 ZINC000145746530 384784007 /nfs/dbraw/zinc/78/40/07/384784007.db2.gz GDYZAIROCXYGSI-RDDDGLTNSA-N 0 0 204.225 1.859 10 30 BDEERN COc1cc(CC#N)c(N)cc1[N+](=O)[O-] ZINC000575717671 384884579 /nfs/dbraw/zinc/88/45/79/384884579.db2.gz YMCXXBZMRNICIG-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN C#CC[N@@H+](C)[C@@H]1CCc2c1cccc2O ZINC000013492320 384847274 /nfs/dbraw/zinc/84/72/74/384847274.db2.gz CVBIGHLFBOZQTD-GFCCVEGCSA-N 0 0 201.269 1.945 10 30 BDEERN COC[C@H](C)Nc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000234706243 384967598 /nfs/dbraw/zinc/96/75/98/384967598.db2.gz FJJUNFKRWCHVRJ-ZETCQYMHSA-N 0 0 236.231 1.308 10 30 BDEERN COC(=O)c1cc(C#N)cc(OC)c1OC ZINC000260109859 384970168 /nfs/dbraw/zinc/97/01/68/384970168.db2.gz LCCXTBKPZWRHDW-UHFFFAOYSA-N 0 0 221.212 1.362 10 30 BDEERN COC(=O)Cc1cccc(C(=O)N[C@H](C)C#N)c1 ZINC000188855393 385020888 /nfs/dbraw/zinc/02/08/88/385020888.db2.gz ZHJYWBLNBNGPNZ-SECBINFHSA-N 0 0 246.266 1.044 10 30 BDEERN CC1CCC(O)(CN2CCO[C@@H](C#N)C2)CC1 ZINC000130412200 385032602 /nfs/dbraw/zinc/03/26/02/385032602.db2.gz YDEQZHLSLXCYIE-CPCZMJQVSA-N 0 0 238.331 1.152 10 30 BDEERN N#Cc1cccc(CCO)c1Br ZINC000072191329 385039001 /nfs/dbraw/zinc/03/90/01/385039001.db2.gz NMPQIINUIDOHGJ-UHFFFAOYSA-N 0 0 226.073 1.856 10 30 BDEERN N#CCNC(=O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109122079 385137277 /nfs/dbraw/zinc/13/72/77/385137277.db2.gz WFNUWORKYJWUDG-RKDXNWHRSA-N 0 0 236.221 1.708 10 30 BDEERN C=CCCN(C)C(=O)[C@@]1(OCC)CCOC1 ZINC000401634515 385087853 /nfs/dbraw/zinc/08/78/53/385087853.db2.gz GMTFOGZCRIPYQP-GFCCVEGCSA-N 0 0 227.304 1.217 10 30 BDEERN CCn1cnnc1C1CCN(CC#N)CC1 ZINC000407948830 385094888 /nfs/dbraw/zinc/09/48/88/385094888.db2.gz LDULMCOQXDRPGA-UHFFFAOYSA-N 0 0 219.292 1.001 10 30 BDEERN C[C@@H](C[C@@H]1CCCO1)NC(=O)C(C)(C)C#N ZINC000407987842 385302341 /nfs/dbraw/zinc/30/23/41/385302341.db2.gz RQCDRRQMOBYLDX-UWVGGRQHSA-N 0 0 224.304 1.610 10 30 BDEERN Cc1c[nH]nc1CN[C@@H]1CCC[C@@H]1C#N ZINC000308948877 385309220 /nfs/dbraw/zinc/30/92/20/385309220.db2.gz OOTXUWJBNRUDBD-NXEZZACHSA-N 0 0 204.277 1.500 10 30 BDEERN C(O[C@@H]1CCCC[C@@H]1OC[C@@H]1CO1)[C@@H]1CO1 ZINC000034224455 385276174 /nfs/dbraw/zinc/27/61/74/385276174.db2.gz NOYXQFBTCCSKQG-FIQHERPVSA-N 0 0 228.288 1.128 10 30 BDEERN CS(=O)(=O)O[C@H]1CCCc2cccnc21 ZINC000169021160 385401103 /nfs/dbraw/zinc/40/11/03/385401103.db2.gz RKEAZRUDVIHPLG-VIFPVBQESA-N 0 0 227.285 1.435 10 30 BDEERN COC[C@H](C)C(=O)N(CC#N)c1ccccc1 ZINC000171463646 385487228 /nfs/dbraw/zinc/48/72/28/385487228.db2.gz ZBDYCKYITAPECE-NSHDSACASA-N 0 0 232.283 1.826 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1cccc(CC#N)c1 ZINC000171050783 385463989 /nfs/dbraw/zinc/46/39/89/385463989.db2.gz ATDHMVXZWILWDT-JOYOIKCWSA-N 0 0 214.268 1.891 10 30 BDEERN Cc1ccc(N2C[C@@H](F)C[C@H]2CO)nc1C#N ZINC000408033338 385526093 /nfs/dbraw/zinc/52/60/93/385526093.db2.gz KVZBXBVBPSHJKH-UWVGGRQHSA-N 0 0 235.262 1.171 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)cc(=O)[nH]1 ZINC000408125988 385557205 /nfs/dbraw/zinc/55/72/05/385557205.db2.gz IGAAOPRBSUGTNK-KOLCDFICSA-N 0 0 245.282 1.518 10 30 BDEERN CN(CC[C@H]1CO1)C(=O)OC(C)(C)C ZINC000307152203 385661420 /nfs/dbraw/zinc/66/14/20/385661420.db2.gz XMSPIELAKOUPQJ-QMMMGPOBSA-N 0 0 201.266 1.642 10 30 BDEERN C=C[C@H](C)NC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000408378404 385762299 /nfs/dbraw/zinc/76/22/99/385762299.db2.gz DVOYXSQJTCSNOO-MMWGEVLESA-N 0 0 224.304 1.428 10 30 BDEERN CC(C)OCC(=O)N[C@H]1CCC[C@H]1C#N ZINC000122764544 385767164 /nfs/dbraw/zinc/76/71/64/385767164.db2.gz GHWTWHHKEUVURS-UWVGGRQHSA-N 0 0 210.277 1.220 10 30 BDEERN N#C[C@@H](N)c1cnn(Cc2ccccc2)c1 ZINC000306828768 385840780 /nfs/dbraw/zinc/84/07/80/385840780.db2.gz IZTMHCLRLDEPIR-GFCCVEGCSA-N 0 0 212.256 1.455 10 30 BDEERN C/C(Cl)=C\[C@@H](C#N)NC(=O)c1cncnc1 ZINC000215921474 385852185 /nfs/dbraw/zinc/85/21/85/385852185.db2.gz FLIRLDVYCINNDB-NOKZVFQSSA-N 0 0 236.662 1.241 10 30 BDEERN Cc1cc(C#N)ccc1CSC[C@@H](O)CO ZINC000159209519 385793903 /nfs/dbraw/zinc/79/39/03/385793903.db2.gz AFJFNJVRFLHIRR-LBPRGKRZSA-N 0 0 237.324 1.453 10 30 BDEERN CC(C)(O)C#C[C@@](C)(O)c1ccccc1 ZINC000038283673 385917365 /nfs/dbraw/zinc/91/73/65/385917365.db2.gz WEAHJVGMHZDNNT-CYBMUJFWSA-N 0 0 204.269 1.668 10 30 BDEERN Cc1cnc([C@@H](C)Nc2cnc(C#N)cn2)o1 ZINC000228861368 385870392 /nfs/dbraw/zinc/87/03/92/385870392.db2.gz MQVYBLKXHOQKOQ-MRVPVSSYSA-N 0 0 229.243 1.818 10 30 BDEERN CS(=O)(=O)OCc1ccc2cc[nH]c2c1 ZINC000575550164 385985042 /nfs/dbraw/zinc/98/50/42/385985042.db2.gz RCVLTACKDXGFKL-UHFFFAOYSA-N 0 0 225.269 1.644 10 30 BDEERN C[C@H]1C[C@](N)(C#N)CN1Cc1ccccc1 ZINC000260724999 385944608 /nfs/dbraw/zinc/94/46/08/385944608.db2.gz KNRCJCOLBHUZBW-AAEUAGOBSA-N 0 0 215.300 1.502 10 30 BDEERN N#C[C@H](N)c1ccncc1Br ZINC000260797923 385965695 /nfs/dbraw/zinc/96/56/95/385965695.db2.gz JGUBIKMVPCKZRF-ZETCQYMHSA-N 0 0 212.050 1.367 10 30 BDEERN C[C@H]1CCC(=O)N1CC(C)(C)CS ZINC000307650791 385965805 /nfs/dbraw/zinc/96/58/05/385965805.db2.gz KRNNNXCPWLNKGY-QMMMGPOBSA-N 0 0 201.335 1.953 10 30 BDEERN CC(C)[C@H](S)C(=O)N[C@@H]1CCS[C@H]1C ZINC000307188372 386169822 /nfs/dbraw/zinc/16/98/22/386169822.db2.gz RARUYKLMQMALRR-YIZRAAEISA-N 0 0 233.402 1.951 10 30 BDEERN C[C@H](C#N)C(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000343195759 386237398 /nfs/dbraw/zinc/23/73/98/386237398.db2.gz RRRAUDDDNFDCQK-OPRDCNLKSA-N 0 0 224.304 1.466 10 30 BDEERN O=C[C@@H](O)c1c(F)ccc(F)c1Cl ZINC000575584922 386282536 /nfs/dbraw/zinc/28/25/36/386282536.db2.gz ZKKQEBCSYIVHTO-ZCFIWIBFSA-N 0 0 206.575 1.851 10 30 BDEERN CC(C)[C@@H]1OCC[C@@H]1C(=O)NCCC#N ZINC000408370312 386448289 /nfs/dbraw/zinc/44/82/89/386448289.db2.gz JHVCCMGGUWTNKI-UWVGGRQHSA-N 0 0 210.277 1.077 10 30 BDEERN CC[C@H](CC#N)NC(=O)c1ncncc1Cl ZINC000183943377 386563512 /nfs/dbraw/zinc/56/35/12/386563512.db2.gz HVBIXJAQSKGGDP-SSDOTTSWSA-N 0 0 238.678 1.552 10 30 BDEERN CCOc1c(OC)cc(C#N)cc1OC ZINC000062153260 386571312 /nfs/dbraw/zinc/57/13/12/386571312.db2.gz BTVREDNEPZEINJ-UHFFFAOYSA-N 0 0 207.229 1.974 10 30 BDEERN Cc1cnc(S[C@H](C)CC#N)[nH]c1=O ZINC000307419599 386648032 /nfs/dbraw/zinc/64/80/32/386648032.db2.gz NFDFAUVRQPALHC-SSDOTTSWSA-N 0 0 209.274 1.885 10 30 BDEERN CCOC(=O)c1cc(F)c(C#N)c([N+](=O)[O-])c1 ZINC000575344723 386709140 /nfs/dbraw/zinc/70/91/40/386709140.db2.gz XWJLFRCSFYXTSQ-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)c1ccc([N+](=O)[O-])c(C#N)c1F ZINC000575344721 386709927 /nfs/dbraw/zinc/70/99/27/386709927.db2.gz XACZFIXFCHSBCO-UHFFFAOYSA-N 0 0 238.174 1.782 10 30 BDEERN CCOC(=O)Cc1cc(OC)c(C#N)cc1OC ZINC000575344455 386692073 /nfs/dbraw/zinc/69/20/73/386692073.db2.gz WDHHOISIFBROPA-UHFFFAOYSA-N 0 0 249.266 1.681 10 30 BDEERN COC(=O)c1cc(OC(F)(F)F)ncc1C#N ZINC000575374236 386787353 /nfs/dbraw/zinc/78/73/53/386787353.db2.gz BVFXXHHLCLGBLE-UHFFFAOYSA-N 0 0 246.144 1.638 10 30 BDEERN COC(=O)c1cc(C#N)c(O)c(OC(F)F)c1 ZINC000575385976 386947030 /nfs/dbraw/zinc/94/70/30/386947030.db2.gz QYVVEJDFGRINSZ-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1cc(C#N)cc(CO)c1CC(=O)OC ZINC000575386270 386947932 /nfs/dbraw/zinc/94/79/32/386947932.db2.gz LJZDPDGKXPCPPH-UHFFFAOYSA-N 0 0 233.267 1.328 10 30 BDEERN COC(=O)c1c(O)cc(OC(F)F)cc1C#N ZINC000575386151 386943922 /nfs/dbraw/zinc/94/39/22/386943922.db2.gz WNLXQUUCMSAXAT-UHFFFAOYSA-N 0 0 243.165 1.652 10 30 BDEERN CCc1cc(C#N)c(C(=O)OC)cc1[N+](=O)[O-] ZINC000575388962 386953029 /nfs/dbraw/zinc/95/30/29/386953029.db2.gz NFUHAGXNJNZQIW-UHFFFAOYSA-N 0 0 234.211 1.815 10 30 BDEERN COC(=O)Cc1c(O)ccc(C(F)F)c1C#N ZINC000575388125 386958076 /nfs/dbraw/zinc/95/80/76/386958076.db2.gz XQSLMWDEAPVTHG-UHFFFAOYSA-N 0 0 241.193 1.917 10 30 BDEERN CCc1c(CC(=O)OC)ccc(C#N)c1OC ZINC000575387984 386959036 /nfs/dbraw/zinc/95/90/36/386959036.db2.gz GWHAHMKWDGQVAN-UHFFFAOYSA-N 0 0 233.267 1.845 10 30 BDEERN COC(=O)c1c(C=O)ccc([N+](=O)[O-])c1C#N ZINC000575390835 386960718 /nfs/dbraw/zinc/96/07/18/386960718.db2.gz DOUNEBCYMPGOGG-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN COC(=O)c1c(C=O)ccc(C#N)c1[N+](=O)[O-] ZINC000575390868 386960813 /nfs/dbraw/zinc/96/08/13/386960813.db2.gz HNNLNLOMLQCMJL-UHFFFAOYSA-N 0 0 234.167 1.066 10 30 BDEERN CCOC(=O)Cc1c(C#N)ccc(OC)c1C=O ZINC000575392753 386962434 /nfs/dbraw/zinc/96/24/34/386962434.db2.gz XCWJNOFAIZIXCA-UHFFFAOYSA-N 0 0 247.250 1.485 10 30 BDEERN COC(=O)Cc1cc(C=O)c(C#N)c(OC)c1 ZINC000575392446 386965386 /nfs/dbraw/zinc/96/53/86/386965386.db2.gz CMZQIZSJGSRXRZ-UHFFFAOYSA-N 0 0 233.223 1.095 10 30 BDEERN COC(=O)c1cc([N+](=O)[O-])c(OC)cc1C#N ZINC000575393407 386974252 /nfs/dbraw/zinc/97/42/52/386974252.db2.gz FUMIPBPXUMSJBN-UHFFFAOYSA-N 0 0 236.183 1.262 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(C)c(OC)c1 ZINC000575393662 386979940 /nfs/dbraw/zinc/97/99/40/386979940.db2.gz MIONEYWKPIRURJ-UHFFFAOYSA-N 0 0 233.267 1.981 10 30 BDEERN CCOC(=O)Cc1cc(C)c([N+](=O)[O-])c(C#N)c1 ZINC000575394097 386991518 /nfs/dbraw/zinc/99/15/18/386991518.db2.gz BAJNUQXBFGWBCM-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1c(C)cc(C#N)cc1[N+](=O)[O-] ZINC000575395055 386996322 /nfs/dbraw/zinc/99/63/22/386996322.db2.gz WVHHAQNIRXBAGN-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)c1cc([N+](=O)[O-])c(C)cc1C#N ZINC000575395046 386996915 /nfs/dbraw/zinc/99/69/15/386996915.db2.gz WHWVMCDMEDAOEX-UHFFFAOYSA-N 0 0 234.211 1.952 10 30 BDEERN CCOC(=O)Cc1c(C)c([N+](=O)[O-])ccc1C#N ZINC000575394580 386998278 /nfs/dbraw/zinc/99/82/78/386998278.db2.gz KWDVWUHOXNDQLG-UHFFFAOYSA-N 0 0 248.238 1.881 10 30 BDEERN CCOC(=O)Cc1cc(C#N)c(CC)cc1CO ZINC000575386283 386948801 /nfs/dbraw/zinc/94/88/01/386948801.db2.gz MNIXNWSOCOKGPM-UHFFFAOYSA-N 0 0 247.294 1.719 10 30 BDEERN CC=CC(=O)[C@H]1CCCCS1(=O)=O ZINC000575580063 387047718 /nfs/dbraw/zinc/04/77/18/387047718.db2.gz SRGWPQNNUBGTOI-OSOUNJMWSA-N 0 0 202.275 1.099 10 30 BDEERN O=C(NO)c1cc(Cl)cc(F)c1F ZINC000575457908 387022114 /nfs/dbraw/zinc/02/21/14/387022114.db2.gz MKVQSFONOVDRJG-UHFFFAOYSA-N 0 0 207.563 1.737 10 30 BDEERN C[C@@H]1[C@@H](C=O)[C@H]1C1CN(C(=O)OC(C)(C)C)C1 ZINC000536955082 387167866 /nfs/dbraw/zinc/16/78/66/387167866.db2.gz ORWNVRSMSNRFKI-FBIMIBRVSA-N 0 0 239.315 1.934 10 30 BDEERN Cc1cc(C)n(CC(=O)N[C@H]2CCC[C@@H]2C#N)n1 ZINC000336412564 387239559 /nfs/dbraw/zinc/23/95/59/387239559.db2.gz GOUBJUOBYDYYKP-NEPJUHHUSA-N 0 0 246.314 1.308 10 30 BDEERN COc1c(Cl)cc(/C=N/O)cc1CO ZINC000575603045 387372303 /nfs/dbraw/zinc/37/23/03/387372303.db2.gz ZGPIEWCMLOAQPW-NYYWCZLTSA-N 0 0 215.636 1.649 10 30 BDEERN N#CCc1cc(Br)c(O)cc1O ZINC000575685394 387372515 /nfs/dbraw/zinc/37/25/15/387372515.db2.gz HSXKQSUUEDPQHP-UHFFFAOYSA-N 0 0 228.045 1.926 10 30 BDEERN N#Cc1cccc(-n2nnc(-c3cccnc3)n2)c1 ZINC000103224494 387380062 /nfs/dbraw/zinc/38/00/62/387380062.db2.gz SJRUSJLXOJFEAS-UHFFFAOYSA-N 0 0 248.249 1.596 10 30 BDEERN C[C@@H]1C[C@](C#N)(NC(=O)OC(C)(C)C)CN1C ZINC000575497304 387328185 /nfs/dbraw/zinc/32/81/85/387328185.db2.gz UJPAHNNKUWYUTG-BXKDBHETSA-N 0 0 239.319 1.497 10 30 BDEERN C[C@@H]1C[C@@](C#N)(NC(=O)OC(C)(C)C)CN1C ZINC000575497307 387328486 /nfs/dbraw/zinc/32/84/86/387328486.db2.gz UJPAHNNKUWYUTG-SKDRFNHKSA-N 0 0 239.319 1.497 10 30 BDEERN COc1cc(C)c([N+](=O)[O-])cc1CC#N ZINC000575673315 387340713 /nfs/dbraw/zinc/34/07/13/387340713.db2.gz IJWBCXBBWWOYQF-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN COc1cc([N+](=O)[O-])cc(CC#N)c1C ZINC000575673651 387342386 /nfs/dbraw/zinc/34/23/86/387342386.db2.gz LVPKOHOGKDOXFF-UHFFFAOYSA-N 0 0 206.201 1.978 10 30 BDEERN N#CCc1cc(OC(F)F)c(N)cc1[N+](=O)[O-] ZINC000575718184 387425401 /nfs/dbraw/zinc/42/54/01/387425401.db2.gz ZRWBAMWYXOWJDR-UHFFFAOYSA-N 0 0 243.169 1.844 10 30 BDEERN CN(O)C(=O)c1cc(Cl)ncc1Cl ZINC000306572998 387426201 /nfs/dbraw/zinc/42/62/01/387426201.db2.gz HWFRSQCHKMABDB-UHFFFAOYSA-N 0 0 221.043 1.850 10 30 BDEERN COc1ccc([N+](=O)[O-])c(CC#N)c1N ZINC000575717054 387435424 /nfs/dbraw/zinc/43/54/24/387435424.db2.gz PTZMEFMCDBZXQL-UHFFFAOYSA-N 0 0 207.189 1.252 10 30 BDEERN CCc1cc([N+](=O)[O-])cc(N)c1CC#N ZINC000575717849 387436165 /nfs/dbraw/zinc/43/61/65/387436165.db2.gz BTKRNFNTMWXCPT-UHFFFAOYSA-N 0 0 205.217 1.805 10 30 BDEERN COc1c(N)ccc(CC#N)c1OC(F)F ZINC000575717651 387436854 /nfs/dbraw/zinc/43/68/54/387436854.db2.gz VDIGSELQORVFIK-UHFFFAOYSA-N 0 0 228.198 1.945 10 30 BDEERN N#CCc1ccc(N)c(C(F)(F)F)c1N ZINC000575721654 387444112 /nfs/dbraw/zinc/44/41/12/387444112.db2.gz QAUINGDNNHDQLJ-UHFFFAOYSA-N 0 0 215.178 1.936 10 30 BDEERN COC[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000103357584 387398571 /nfs/dbraw/zinc/39/85/71/387398571.db2.gz KZJKQTAWNFSNBH-SECBINFHSA-N 0 0 218.256 1.779 10 30 BDEERN N#CCc1cc(Br)cc(N)c1O ZINC000575713987 387418461 /nfs/dbraw/zinc/41/84/61/387418461.db2.gz IBAPCVFTACOUNO-UHFFFAOYSA-N 0 0 227.061 1.803 10 30 BDEERN CC[C@H](C=O)[C@H]1O[C@H]([C@@H]2O[C@@H]2OC)C[C@@H]1C ZINC000584659373 387505872 /nfs/dbraw/zinc/50/58/72/387505872.db2.gz NPPBPRSRBHOFCF-XFVKVHEMSA-N 0 0 228.288 1.376 10 30 BDEERN CC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(N)=O ZINC000292216640 387490613 /nfs/dbraw/zinc/49/06/13/387490613.db2.gz DPGBNVJFJXVPAY-VIFPVBQESA-N 0 0 248.242 1.142 10 30 BDEERN CCN[C@H](C#N)CCNC(=O)OC(C)(C)C ZINC000226214809 387548923 /nfs/dbraw/zinc/54/89/23/387548923.db2.gz MNJUWORBBKBHNX-VIFPVBQESA-N 0 0 227.308 1.403 10 30 BDEERN C[C@@H](C#N)Nc1cnn(C)c1Br ZINC000575532485 387551162 /nfs/dbraw/zinc/55/11/62/387551162.db2.gz VZYWAWWTCLWZIN-YFKPBYRVSA-N 0 0 229.081 1.507 10 30 BDEERN C[C@@H]1CC[C@H](NC(=O)CS)CS1 ZINC000575535559 387576617 /nfs/dbraw/zinc/57/66/17/387576617.db2.gz XRIAAFKMMXSWKO-RQJHMYQMSA-N 0 0 205.348 1.317 10 30 BDEERN C[C@@H]1CC[C@@H](NC(=O)CS)CS1 ZINC000575535557 387577329 /nfs/dbraw/zinc/57/73/29/387577329.db2.gz XRIAAFKMMXSWKO-RNFRBKRXSA-N 0 0 205.348 1.317 10 30 BDEERN N#CCc1cc(F)c(C#N)cc1[N+](=O)[O-] ZINC000575646055 387877660 /nfs/dbraw/zinc/87/76/60/387877660.db2.gz IFSWYHJTOABPSL-UHFFFAOYSA-N 0 0 205.148 1.672 10 30 BDEERN C=CCCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000175638221 387910308 /nfs/dbraw/zinc/91/03/08/387910308.db2.gz NJOKFXBBJRNNET-SNVBAGLBSA-N 0 0 234.303 1.065 10 30 BDEERN C=C(Cl)CN1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000246095013 388008762 /nfs/dbraw/zinc/00/87/62/388008762.db2.gz HOIBAHJZSKFVQF-CMPLNLGQSA-N 0 0 244.766 1.391 10 30 BDEERN N#Cc1c(N)[nH]c2cc(F)ccc2c1=O ZINC000521399142 256515029 /nfs/dbraw/zinc/51/50/29/256515029.db2.gz AHVLXOVHFZHZQJ-UHFFFAOYSA-N 0 0 203.176 1.364 10 30 BDEERN CC[C@H](CC#N)NC(=O)[C@H]1CCCO[C@H]1C ZINC000249654803 388133555 /nfs/dbraw/zinc/13/35/55/388133555.db2.gz UZXMMMNHMIZNJX-AXFHLTTASA-N 0 0 224.304 1.610 10 30 BDEERN N#Cc1ccc(F)c(-c2cnc(=O)[nH]c2)c1 ZINC000065344616 388259260 /nfs/dbraw/zinc/25/92/60/388259260.db2.gz RXOYQXHQFIMBPK-UHFFFAOYSA-N 0 0 215.187 1.448 10 30 BDEERN N#CC1(C(=O)NC[C@@H](O)C(F)F)CCCCC1 ZINC000230237454 388364447 /nfs/dbraw/zinc/36/44/47/388364447.db2.gz QYDDLPBGDWCHJQ-MRVPVSSYSA-N 0 0 246.257 1.203 10 30 BDEERN CC(C)n1nnnc1CNc1ccc(C#N)cc1 ZINC000194982784 388458715 /nfs/dbraw/zinc/45/87/15/388458715.db2.gz UDBUAOVAZFKFIH-UHFFFAOYSA-N 0 0 242.286 1.738 10 30 BDEERN COC[C@H](C)C(=O)Oc1ccc(C#N)c(OC)c1 ZINC000195177641 388462390 /nfs/dbraw/zinc/46/23/90/388462390.db2.gz CYCZRKKNQYPKMT-VIFPVBQESA-N 0 0 249.266 1.755 10 30 BDEERN C#C[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)C(C)C ZINC000295119879 388409118 /nfs/dbraw/zinc/40/91/18/388409118.db2.gz JOLMICSEKPWTAA-GARJFASQSA-N 0 0 209.289 1.185 10 30 BDEERN C[C@H](CC#N)NC(=O)[C@@H]1CCCO[C@@H]1C ZINC000253282231 388588885 /nfs/dbraw/zinc/58/88/85/388588885.db2.gz ZDNXDLYOTYNFQH-OPRDCNLKSA-N 0 0 210.277 1.220 10 30 BDEERN CC[C@@H](Nc1cccc(C#N)n1)c1nnc(C)[nH]1 ZINC000301864865 388616153 /nfs/dbraw/zinc/61/61/53/388616153.db2.gz UZHMAMJNMQGMFY-SNVBAGLBSA-N 0 0 242.286 1.943 10 30 BDEERN CC(C)(C)[C@H](O)CNc1ccc(C#N)nn1 ZINC000301893890 388616565 /nfs/dbraw/zinc/61/65/65/388616565.db2.gz ATSCAYVCYJTVDW-SECBINFHSA-N 0 0 220.276 1.167 10 30 BDEERN Cc1cc(C#N)nc(N2CCC[C@@]23CCOC3)n1 ZINC000311126195 388672850 /nfs/dbraw/zinc/67/28/50/388672850.db2.gz VHHMILKDFAZFAB-ZDUSSCGKSA-N 0 0 244.298 1.416 10 30 BDEERN C[C@H]1COC[C@H](C)N1C(=O)c1cc(C#N)cn1C ZINC000081548107 388720729 /nfs/dbraw/zinc/72/07/29/388720729.db2.gz ISRYXILFFMKROS-UWVGGRQHSA-N 0 0 247.298 1.146 10 30 BDEERN N#CCc1cnc([N+](=O)[O-])c(OC(F)(F)F)c1 ZINC000575375862 388884980 /nfs/dbraw/zinc/88/49/80/388884980.db2.gz QPYNMKJCPFILCE-UHFFFAOYSA-N 0 0 247.132 1.954 10 30 BDEERN C[C@@H]1NCCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000575496446 388973882 /nfs/dbraw/zinc/97/38/82/388973882.db2.gz KVNZPUQVKITFEM-CABZTGNLSA-N 0 0 239.319 1.545 10 30 BDEERN CC[C@@H]1C[C@H](NC(=O)C#CBr)CO1 ZINC000575509461 389003580 /nfs/dbraw/zinc/00/35/80/389003580.db2.gz NLPMCPPRGXYTMN-JGVFFNPUSA-N 0 0 246.104 1.026 10 30 BDEERN C[C@@H](CC#N)N1CC(F)(F)C(F)(F)C1 ZINC000306152398 533400648 /nfs/dbraw/zinc/40/06/48/533400648.db2.gz AAYMWXYXIUCNCE-LURJTMIESA-N 0 0 210.174 1.875 10 30 BDEERN C=C(C)CN(C)C(=O)N[C@@H]1CCCn2ncnc21 ZINC000181387367 533492086 /nfs/dbraw/zinc/49/20/86/533492086.db2.gz CKUTUCNGFADSQI-SNVBAGLBSA-N 0 0 249.318 1.331 10 30 BDEERN C=CCN1c2ccc(N)cc2CCC1=O ZINC000052924003 132229622 /nfs/dbraw/zinc/22/96/22/132229622.db2.gz ZEBQAMJMNQJCOJ-UHFFFAOYSA-N 0 0 202.257 1.734 10 30 BDEERN CC1CC(=O)N(c2cccc(C#N)c2)C(=O)C1 ZINC000003119524 132315426 /nfs/dbraw/zinc/31/54/26/132315426.db2.gz KNGAJOWCVHDMJC-UHFFFAOYSA-N 0 0 228.251 1.848 10 30 BDEERN Fc1ccc(N2CCN(C[C@@H]3CO3)CC2)cc1 ZINC000019278340 132324703 /nfs/dbraw/zinc/32/47/03/132324703.db2.gz FRQMQWAEROJBBA-CYBMUJFWSA-N 0 0 236.290 1.347 10 30 BDEERN COc1ccccc1N1CCN(C[C@H]2CO2)CC1 ZINC000019471953 132325148 /nfs/dbraw/zinc/32/51/48/132325148.db2.gz OCXUZXFYKMTQNS-LBPRGKRZSA-N 0 0 248.326 1.216 10 30 BDEERN C[C@@H]1CCc2ccccc2N1C/C(N)=N/O ZINC000019504881 132325722 /nfs/dbraw/zinc/32/57/22/132325722.db2.gz JGELDMOVJXHYRC-SECBINFHSA-N 0 0 219.288 1.574 10 30 BDEERN C[C@@H]1C[C@H](C)CN(c2cc(/C(N)=N/O)ccn2)C1 ZINC000019512353 132326008 /nfs/dbraw/zinc/32/60/08/132326008.db2.gz TVYJVBYXEDLRDK-AOOOYVTPSA-N 0 0 248.330 1.658 10 30 BDEERN N/C(=N\O)c1ccc(N2CCCCC2)cc1 ZINC000019865836 132327968 /nfs/dbraw/zinc/32/79/68/132327968.db2.gz FGUOCBNPFNPIFN-UHFFFAOYSA-N 0 0 219.288 1.771 10 30 BDEERN N#Cc1cc(N)ccc1N1CCC[C@H](O)C1 ZINC000041020843 132348813 /nfs/dbraw/zinc/34/88/13/132348813.db2.gz DOWSSOROOZXMSA-NSHDSACASA-N 0 0 217.272 1.102 10 30 BDEERN CNC(=O)[C@@H]1CCCCN1c1cc(C#N)ccn1 ZINC000042424978 132351717 /nfs/dbraw/zinc/35/17/17/132351717.db2.gz ZGYNTTXYFQCYIN-NSHDSACASA-N 0 0 244.298 1.058 10 30 BDEERN Cc1ccc(C#N)c(N2CCS(=O)CC2)c1 ZINC000051598115 132361635 /nfs/dbraw/zinc/36/16/35/132361635.db2.gz QRBXFSCUEWPURU-UHFFFAOYSA-N 0 0 234.324 1.435 10 30 BDEERN C[C@@H]1C[C@H](C)CN(c2nccc(C#N)n2)C1 ZINC000231896126 132455629 /nfs/dbraw/zinc/45/56/29/132455629.db2.gz PNEPMLYTPQXZPC-AOOOYVTPSA-N 0 0 216.288 1.831 10 30 BDEERN CC[C@H](C)CS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000408058835 133469394 /nfs/dbraw/zinc/46/93/94/133469394.db2.gz MQHUTSAEUYSMOF-HBNTYKKESA-N 0 0 244.360 1.644 10 30 BDEERN C=C(C)CNC(=O)[C@H](NC(=O)OC)C(C)C ZINC000161231990 133646079 /nfs/dbraw/zinc/64/60/79/133646079.db2.gz ORXFYRDITBXYLE-SECBINFHSA-N 0 0 228.292 1.059 10 30 BDEERN CN1CCN(C(=O)[C@]2(C)CC=CCC2)C[C@H]1C#N ZINC000334651279 133724920 /nfs/dbraw/zinc/72/49/20/133724920.db2.gz KPFCYIUJGQUKNV-TZMCWYRMSA-N 0 0 247.342 1.399 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1N[C@@H]1CCN(C2CC2)C1=O ZINC000333585183 134118478 /nfs/dbraw/zinc/11/84/78/134118478.db2.gz KPNAGBHSFGKERG-ZMLRMANQSA-N 0 0 233.315 1.032 10 30 BDEERN Cc1cc(N2CC[C@@H]([C@@H](C)O)C2)c(C#N)c(C)n1 ZINC000167735592 134154024 /nfs/dbraw/zinc/15/40/24/134154024.db2.gz FHGRHFNCGIVFKT-VXGBXAGGSA-N 0 0 245.326 1.777 10 30 BDEERN Cc1cc(N2CC(O)(CC#N)C2)c(C#N)c(C)n1 ZINC000302460185 134157849 /nfs/dbraw/zinc/15/78/49/134157849.db2.gz RJBXIXXYIRQFQL-UHFFFAOYSA-N 0 0 242.282 1.035 10 30 BDEERN COC[C@H](C)C(=O)Nc1ccn(CCC#N)n1 ZINC000117710434 134221356 /nfs/dbraw/zinc/22/13/56/134221356.db2.gz DNPLIKULVCRGAZ-VIFPVBQESA-N 0 0 236.275 1.018 10 30 BDEERN C[C@@H](NC(=O)NCCCCC#N)[C@@H]1CCCO1 ZINC000171733725 134260358 /nfs/dbraw/zinc/26/03/58/134260358.db2.gz OEHCOLPRNJOCAL-MNOVXSKESA-N 0 0 239.319 1.547 10 30 BDEERN C=C(C)CN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173657627 134276037 /nfs/dbraw/zinc/27/60/37/134276037.db2.gz KNJUKMNAXOSYNV-JTQLQIEISA-N 0 0 222.292 1.063 10 30 BDEERN C[C@H](C#N)N1CCC(c2cc[nH]n2)CC1 ZINC000181653579 134338164 /nfs/dbraw/zinc/33/81/64/134338164.db2.gz ILRLXXLZLYNNRZ-SECBINFHSA-N 0 0 204.277 1.501 10 30 BDEERN COc1cccc([C@@H]2CN([C@@H](C)C#N)CCO2)c1 ZINC000182032074 134341433 /nfs/dbraw/zinc/34/14/33/134341433.db2.gz NLICZKAOLGWTLA-FZMZJTMJSA-N 0 0 246.310 1.981 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cncs1 ZINC000225119532 134351321 /nfs/dbraw/zinc/35/13/21/134351321.db2.gz ZXQYPSPMGODOHZ-YUMQZZPRSA-N 0 0 221.285 1.565 10 30 BDEERN C[C@H](C#N)N(C)CCc1ccccc1[N+](=O)[O-] ZINC000062726639 134395288 /nfs/dbraw/zinc/39/52/88/134395288.db2.gz CIAJASFTHXPARX-SNVBAGLBSA-N 0 0 233.271 1.981 10 30 BDEERN C[C@@H](CC#N)N[C@@H](CO)c1ccccc1 ZINC000063002629 134395639 /nfs/dbraw/zinc/39/56/39/134395639.db2.gz WCSIEIGBOXRRMW-JQWIXIFHSA-N 0 0 204.273 1.612 10 30 BDEERN C=C(C)C[C@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188943472 134540664 /nfs/dbraw/zinc/54/06/64/134540664.db2.gz SNYVZRKULGOFMY-WDEREUQCSA-N 0 0 238.331 1.326 10 30 BDEERN CC(C)(C)n1cc(CN[C@@H]2CCC[C@@H]2C#N)nn1 ZINC000232511267 134552208 /nfs/dbraw/zinc/55/22/08/134552208.db2.gz FDNKMYVMPRVPDQ-ZYHUDNBSSA-N 0 0 247.346 1.815 10 30 BDEERN C#CC[C@H](C)NC(=O)[C@H]1COc2ccccc21 ZINC000135322212 134741812 /nfs/dbraw/zinc/74/18/12/134741812.db2.gz IEGAKZGHYISHPY-JQWIXIFHSA-N 0 0 229.279 1.691 10 30 BDEERN Cc1nsc(N[C@@H]2CCC[C@@H]2C#N)n1 ZINC000306224840 134871300 /nfs/dbraw/zinc/87/13/00/134871300.db2.gz DXGYRUGOOKLJFC-HTQZYQBOSA-N 0 0 208.290 1.951 10 30 BDEERN COc1cccc([C@H]2CN([C@H](C)C#N)CCO2)c1 ZINC000248459160 135012351 /nfs/dbraw/zinc/01/23/51/135012351.db2.gz NLICZKAOLGWTLA-BXUZGUMPSA-N 0 0 246.310 1.981 10 30 BDEERN CCn1nccc1CN[C@@H]1CCC[C@H]1C#N ZINC000163666491 135041233 /nfs/dbraw/zinc/04/12/33/135041233.db2.gz VMKXAHBCEWDVAN-CMPLNLGQSA-N 0 0 218.304 1.685 10 30 BDEERN CC[C@](C)(C#N)C(=O)N[C@H]1CCO[C@H]1C ZINC000251230802 135067261 /nfs/dbraw/zinc/06/72/61/135067261.db2.gz HMIOYMYKOSCNTF-ATZCPNFKSA-N 0 0 210.277 1.220 10 30 BDEERN C[C@H](C#N)N1CCCC[C@@H]1[C@@H]1CCC[C@H]1O ZINC000253101252 135122510 /nfs/dbraw/zinc/12/25/10/135122510.db2.gz XDFDEVWIHYFXQS-YVECIDJPSA-N 0 0 222.332 1.914 10 30 BDEERN Cn1ncnc1CNc1ccc(F)cc1C#N ZINC000078676863 135131415 /nfs/dbraw/zinc/13/14/15/135131415.db2.gz FAUPHPMVNDSREA-UHFFFAOYSA-N 0 0 231.234 1.438 10 30 BDEERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2C#N)nn1C ZINC000259942450 135145489 /nfs/dbraw/zinc/14/54/89/135145489.db2.gz RMFCGAOZDNUCGZ-NXEZZACHSA-N 0 0 232.287 1.151 10 30 BDEERN CC1(CC(=O)N[C@H]2CCC[C@@H]2C#N)CC1 ZINC000336121249 135426446 /nfs/dbraw/zinc/42/64/46/135426446.db2.gz WIUGQZPMSHMZGV-ZJUUUORDSA-N 0 0 206.289 1.985 10 30 BDEERN C=CCCCC(=O)NCCn1cc(C)cn1 ZINC000175706460 398045155 /nfs/dbraw/zinc/04/51/55/398045155.db2.gz GXPKUFJIOJXCRI-UHFFFAOYSA-N 0 0 221.304 1.664 10 30 BDEERN N#C[C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000211627710 398049315 /nfs/dbraw/zinc/04/93/15/398049315.db2.gz WDSYOXBORRTDMH-GFCCVEGCSA-N 0 0 247.254 1.492 10 30 BDEERN Cc1cc(C(=O)N[C@H]2CCC[C@@H]2C#N)nc(C)n1 ZINC000260110110 398043336 /nfs/dbraw/zinc/04/33/36/398043336.db2.gz YXWBAOWKSMTPDS-MNOVXSKESA-N 0 0 244.298 1.516 10 30 BDEERN N#C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CCCSC1 ZINC000259693071 397989197 /nfs/dbraw/zinc/98/91/97/397989197.db2.gz CCBZMWCAUXNOTO-GARJFASQSA-N 0 0 238.356 1.938 10 30 BDEERN CC(/C=C/[C@@](C)(O)C1(C#N)CC1)=C\C(N)=O ZINC000584623316 398079008 /nfs/dbraw/zinc/07/90/08/398079008.db2.gz ZQGKGRLFAYKONT-LQSUCXEBSA-N 0 0 220.272 1.029 10 30 BDEERN COc1cccc([C@H](C[N+](=O)[O-])[C@@H](C)C=O)c1 ZINC000584653864 398081641 /nfs/dbraw/zinc/08/16/41/398081641.db2.gz IQMDKEPGIINHLK-JOYOIKCWSA-N 0 0 237.255 1.891 10 30 BDEERN Cc1ccc(-c2cc(=O)[nH]c(=O)n2CC#N)o1 ZINC000409437445 398088627 /nfs/dbraw/zinc/08/86/27/398088627.db2.gz GVZGKVKNFHCLRJ-UHFFFAOYSA-N 0 0 231.211 1.041 10 30 BDEERN Cc1n[nH]c(C)c1CN[C@@H]1CCC[C@H]1C#N ZINC000061892016 398108192 /nfs/dbraw/zinc/10/81/92/398108192.db2.gz SKLFUJMQCSQSDG-CMPLNLGQSA-N 0 0 218.304 1.808 10 30 BDEERN C[C@@H](C#N)S(=O)(=O)N[C@H]1CCC[C@@H](C)CC1 ZINC000235272389 398125522 /nfs/dbraw/zinc/12/55/22/398125522.db2.gz BLVPQPXGTOBQID-VWYCJHECSA-N 0 0 244.360 1.787 10 30 BDEERN C#CCCC(=O)Nc1nnc(CC)s1 ZINC000075421487 166118047 /nfs/dbraw/zinc/11/80/47/166118047.db2.gz OUAIWWPGQNTIQN-UHFFFAOYSA-N 0 0 209.274 1.452 10 30 BDEERN C#CCN[C@@H](C#N)c1ccc(O)c(OC)c1 ZINC000051962910 166191364 /nfs/dbraw/zinc/19/13/64/166191364.db2.gz VUYMPBRCXSTXHJ-JTQLQIEISA-N 0 0 216.240 1.188 10 30 BDEERN C#CCN[C@H](C#N)c1ccc2c(c1)CCO2 ZINC000051963109 166192750 /nfs/dbraw/zinc/19/27/50/166192750.db2.gz GJGLZTIULUXIFA-GFCCVEGCSA-N 0 0 212.252 1.409 10 30 BDEERN C#CCN[C@H](C(=O)OCC)c1ccccc1OC ZINC000051965095 166192891 /nfs/dbraw/zinc/19/28/91/166192891.db2.gz JLLAJOBBEHMODQ-ZDUSSCGKSA-N 0 0 247.294 1.522 10 30 BDEERN C#CCNc1ccc2c(c1)OCCCO2 ZINC000049537558 166193661 /nfs/dbraw/zinc/19/36/61/166193661.db2.gz SFSUCAPGCXKPBT-UHFFFAOYSA-N 0 0 203.241 1.893 10 30 BDEERN C#C[C@@H]1C[C@H](F)CN1C(=O)OC(C)(C)C ZINC000231444275 166214173 /nfs/dbraw/zinc/21/41/73/166214173.db2.gz HWMFGFNYGXCRMZ-DTWKUNHWSA-N 0 0 213.252 1.967 10 30 BDEERN C#C[C@H](C)NS(=O)(=O)CCCC(F)(F)F ZINC000167052334 166217179 /nfs/dbraw/zinc/21/71/79/166217179.db2.gz RNMOBMLPUYDSSJ-ZETCQYMHSA-N 0 0 243.250 1.270 10 30 BDEERN C#C[C@H](C[C@@H](C)O)NC(=O)OC(C)(C)C ZINC000039093720 166218789 /nfs/dbraw/zinc/21/87/89/166218789.db2.gz QPYOYFVRLBOWGP-RKDXNWHRSA-N 0 0 213.277 1.284 10 30 BDEERN C#Cn1ccnc1C#Cc1ccc(OC)cc1 ZINC000072176666 166225980 /nfs/dbraw/zinc/22/59/80/166225980.db2.gz SVDZZVRRGGSVCR-UHFFFAOYSA-N 0 0 222.247 1.730 10 30 BDEERN C=CCCCn1ccc(=O)nc1OCC ZINC000039099583 166248043 /nfs/dbraw/zinc/24/80/43/166248043.db2.gz OQZAMCZLGGWRDC-UHFFFAOYSA-N 0 0 208.261 1.608 10 30 BDEERN C=CCN1c2ccc(F)cc2[C@@H](N)C1=O ZINC000019795654 166350735 /nfs/dbraw/zinc/35/07/35/166350735.db2.gz OCQMIBBOILXIQK-SNVBAGLBSA-N 0 0 206.220 1.358 10 30 BDEERN C=CCNC(=O)COc1cc(C=O)ccc1OC ZINC000019428201 166369597 /nfs/dbraw/zinc/36/95/97/166369597.db2.gz HCSBBFLFCQZAKD-UHFFFAOYSA-N 0 0 249.266 1.189 10 30 BDEERN C=CCNC(=O)COc1ccc([C@@H](C)O)cc1 ZINC000035626416 166372047 /nfs/dbraw/zinc/37/20/47/166372047.db2.gz IIWGLKLQFBJQSN-SNVBAGLBSA-N 0 0 235.283 1.421 10 30 BDEERN C=CCNC(=O)COc1ccc(C)cc1[C@H](C)O ZINC000035630457 166372296 /nfs/dbraw/zinc/37/22/96/166372296.db2.gz UBZDAMNQYYFCEP-NSHDSACASA-N 0 0 249.310 1.729 10 30 BDEERN C=CC[NH2+]C1(C(=O)[O-])Cc2ccccc2C1 ZINC000041732252 166396714 /nfs/dbraw/zinc/39/67/14/166396714.db2.gz SKXBTWFHAGNPTQ-UHFFFAOYSA-N 0 0 217.268 1.384 10 30 BDEERN C=CCNC1(C#N)C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000051959853 166397484 /nfs/dbraw/zinc/39/74/84/166397484.db2.gz ONLUHFUWMXPHRY-FOSCPWQOSA-N 0 0 205.305 1.281 10 30 BDEERN C#CCCC(=O)Nc1cc(Cl)ncn1 ZINC000236053131 410568950 /nfs/dbraw/zinc/56/89/50/410568950.db2.gz FEPCWIOTIQAFDA-UHFFFAOYSA-N 0 0 209.636 1.482 10 30 BDEERN CC(C)C(=O)N(C)Cc1cccc(/C(N)=N/O)c1 ZINC000059952179 166703915 /nfs/dbraw/zinc/70/39/15/166703915.db2.gz WZFMWPBCSBLNDB-UHFFFAOYSA-N 0 0 249.314 1.396 10 30 BDEERN CC(C)OCCOc1ccc(C#CCO)cc1 ZINC000049260945 167248940 /nfs/dbraw/zinc/24/89/40/167248940.db2.gz CNSQEZRUEDRTNR-UHFFFAOYSA-N 0 0 234.295 1.834 10 30 BDEERN CC(C)OCc1ccc(/C(N)=N/O)cc1F ZINC000019518840 167272494 /nfs/dbraw/zinc/27/24/94/167272494.db2.gz LUSDEUQRVMNWOT-UHFFFAOYSA-N 0 0 226.251 1.845 10 30 BDEERN CC(C)[C@@H](C)NC(=O)CN(CCC#N)C1CC1 ZINC000042549403 167373183 /nfs/dbraw/zinc/37/31/83/167373183.db2.gz WIMWMVCKVUHVRB-LLVKDONJSA-N 0 0 237.347 1.525 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC2CCC2)C1 ZINC000656191545 411197666 /nfs/dbraw/zinc/19/76/66/411197666.db2.gz MWQUNMQLBZDODR-NWDGAFQWSA-N 0 0 239.315 1.659 10 30 BDEERN CC(C)C/N=C\c1cn(C[C@@H]2CCOC2)nn1 ZINC000536959456 411266143 /nfs/dbraw/zinc/26/61/43/411266143.db2.gz NNZKZSSGZDAEOD-RYPVXOHGSA-N 0 0 236.319 1.390 10 30 BDEERN CC1=C(C)C(=O)N(C2(C#N)CCCCC2)C1=O ZINC000071152060 168080376 /nfs/dbraw/zinc/08/03/76/168080376.db2.gz IGAKTIABKKUFNE-UHFFFAOYSA-N 0 0 232.283 1.918 10 30 BDEERN CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O ZINC000013331156 168091161 /nfs/dbraw/zinc/09/11/61/168091161.db2.gz CWOFGGNDZOPNFG-ZWNOBZJWSA-N 0 0 226.316 1.824 10 30 biogenic BDEERN CC1=CC(=O)N(c2cccc(C#N)c2)C1=O ZINC000000100402 168092012 /nfs/dbraw/zinc/09/20/12/168092012.db2.gz RUZDMEOBKVOLPW-UHFFFAOYSA-N 0 0 212.208 1.378 10 30 BDEERN CC1CC(=O)N(c2ccc(N)cc2C#N)C(=O)C1 ZINC000061828489 168138710 /nfs/dbraw/zinc/13/87/10/168138710.db2.gz PIODXTANLMTMCK-UHFFFAOYSA-N 0 0 243.266 1.430 10 30 BDEERN CCC(C)(C)NC(=O)CN(CCC#N)C(C)C ZINC000042530798 168289364 /nfs/dbraw/zinc/28/93/64/168289364.db2.gz ZSCYQBNBVFVESN-UHFFFAOYSA-N 0 0 239.363 1.915 10 30 BDEERN CCN(C[C@H](C)C#N)C(=O)c1csc(N)n1 ZINC000055187800 169889274 /nfs/dbraw/zinc/88/92/74/169889274.db2.gz POLUSVCUHKXZBT-SSDOTTSWSA-N 0 0 238.316 1.347 10 30 BDEERN CCN(c1ncc(N)cc1C#N)[C@H](C)COC ZINC000042740342 169944781 /nfs/dbraw/zinc/94/47/81/169944781.db2.gz IENIKTMSVREMET-SECBINFHSA-N 0 0 234.303 1.397 10 30 BDEERN CCNC(=O)CN(C)c1cccc(C#N)c1 ZINC000059191403 170055554 /nfs/dbraw/zinc/05/55/54/170055554.db2.gz GWJOPBZQJBPKOJ-UHFFFAOYSA-N 0 0 217.272 1.131 10 30 BDEERN CCNC(=O)NCc1ccccc1C#CCCO ZINC000049589811 170081452 /nfs/dbraw/zinc/08/14/52/170081452.db2.gz WZSVHRFATFWFOH-UHFFFAOYSA-N 0 0 246.310 1.240 10 30 BDEERN CCNC(=O)Nc1ccc(C#CCO)cc1C ZINC000037551681 170084438 /nfs/dbraw/zinc/08/44/38/170084438.db2.gz XCXXNWHMHKJBQH-UHFFFAOYSA-N 0 0 232.283 1.480 10 30 BDEERN CCNC(=O)[C@@H](C)Nc1ccc(N)cc1C#N ZINC000049193709 170089438 /nfs/dbraw/zinc/08/94/38/170089438.db2.gz WTPUAGYGODNNBG-MRVPVSSYSA-N 0 0 232.287 1.077 10 30 BDEERN CCNC(=O)[C@@H](C)n1c(C)c(C)c(C#N)c1N ZINC000049223800 170089981 /nfs/dbraw/zinc/08/99/81/170089981.db2.gz VJEPBBKQDGVUAI-SECBINFHSA-N 0 0 234.303 1.256 10 30 BDEERN CCN[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000020175686 170137703 /nfs/dbraw/zinc/13/77/03/170137703.db2.gz DMYVWGJKMTZXNS-VIFPVBQESA-N 0 0 204.229 1.589 10 30 BDEERN CCNc1cc(CN(CC#N)CC#N)ccn1 ZINC000052717337 170171739 /nfs/dbraw/zinc/17/17/39/170171739.db2.gz MZQVAHWJOUVKPF-UHFFFAOYSA-N 0 0 229.287 1.363 10 30 BDEERN CCOC(=O)CNCc1cc(C#N)ccc1F ZINC000037564097 170225757 /nfs/dbraw/zinc/22/57/57/170225757.db2.gz UEUFUCYQAYOLKP-UHFFFAOYSA-N 0 0 236.246 1.350 10 30 BDEERN CCOC(=O)C[C@](C)(C#N)C(=O)OCC ZINC000095348181 170234577 /nfs/dbraw/zinc/23/45/77/170234577.db2.gz FLPUGHQAPMNTBX-SNVBAGLBSA-N 0 0 213.233 1.033 10 30 BDEERN CCOC(=O)[C@@H](C)Nc1nnc(C)c(C)c1C#N ZINC000049375496 170248097 /nfs/dbraw/zinc/24/80/97/170248097.db2.gz FEPURKMXLLYSBQ-SECBINFHSA-N 0 0 248.286 1.329 10 30 BDEERN CCOC(=O)[C@@]1(C#N)CCN=C1SC ZINC000075621791 170262673 /nfs/dbraw/zinc/26/26/73/170262673.db2.gz CDNLEIBIHNLYDI-SECBINFHSA-N 0 0 212.274 1.225 10 30 BDEERN CCOC(=O)[C@H](C#N)c1ccccc1F ZINC000044197759 170263710 /nfs/dbraw/zinc/26/37/10/170263710.db2.gz CSTOKYOKTOJYOX-SECBINFHSA-N 0 0 207.204 1.996 10 30 BDEERN CCOC(=O)[C@H](C#N)c1cnc2ccccc2n1 ZINC000032233440 170263968 /nfs/dbraw/zinc/26/39/68/170263968.db2.gz KKQBQZXMEPUMLX-SECBINFHSA-N 0 0 241.250 1.800 10 30 BDEERN CCOC(=O)[C@H](C)Nc1ccc(C#N)cc1N ZINC000049371831 170269279 /nfs/dbraw/zinc/26/92/79/170269279.db2.gz HQNRULUPTLBYMV-QMMMGPOBSA-N 0 0 233.271 1.504 10 30 BDEERN CCOC(=O)[C@](C)(C#N)c1ccnc(C)n1 ZINC000039616616 170282999 /nfs/dbraw/zinc/28/29/99/170282999.db2.gz DLTJJTSSDNHALO-LLVKDONJSA-N 0 0 219.244 1.129 10 30 BDEERN CCOC(=O)c1cnc(Cl)c(C#N)c1 ZINC000090470864 170301829 /nfs/dbraw/zinc/30/18/29/170301829.db2.gz RHNBUCQWECYBLV-UHFFFAOYSA-N 0 0 210.620 1.783 10 30 BDEERN CCOC(=O)c1cnc2ccc(C#N)cn21 ZINC000089201890 170302791 /nfs/dbraw/zinc/30/27/91/170302791.db2.gz OIYPCPPSPSTGIG-UHFFFAOYSA-N 0 0 215.212 1.383 10 30 BDEERN CCOCCN(CC)C[C@@](C)(C#N)NC1CC1 ZINC000104195536 170394447 /nfs/dbraw/zinc/39/44/47/170394447.db2.gz LOYGRYCUNCWENF-CYBMUJFWSA-N 0 0 239.363 1.379 10 30 BDEERN CCOc1cc(-n2cnc(C#N)n2)c(N)cc1F ZINC000104130294 170515109 /nfs/dbraw/zinc/51/51/09/170515109.db2.gz NBZUWYPTKMEOBF-UHFFFAOYSA-N 0 0 247.233 1.259 10 30 BDEERN CCOc1nc(N(CC)CCC#N)ccc1N ZINC000042450605 170602980 /nfs/dbraw/zinc/60/29/80/170602980.db2.gz NMHPPMCEJBVQKR-UHFFFAOYSA-N 0 0 234.303 1.802 10 30 BDEERN CC[C@@H](C#N)C(=O)NCC[C@@H]1CCCO1 ZINC000044828000 170659324 /nfs/dbraw/zinc/65/93/24/170659324.db2.gz LQTHCESZYXLJQV-UWVGGRQHSA-N 0 0 210.277 1.221 10 30 BDEERN CC[C@@H](C#N)[S@@](=O)c1ncccc1N ZINC000043554187 170659793 /nfs/dbraw/zinc/65/97/93/170659793.db2.gz GOWKXYXRFHMWEX-WJWGPLDTSA-N 0 0 209.274 1.074 10 30 BDEERN CC[C@@H](C#N)[S@@](=O)c1c(F)cc(N)cc1F ZINC000043554199 170659912 /nfs/dbraw/zinc/65/99/12/170659912.db2.gz MGALETSYUZFYJZ-GYKQLYQFSA-N 0 0 244.266 1.957 10 30 BDEERN CC[C@@H]1COCCN1C(=O)[C@@H](C#N)C(C)C ZINC000044823484 171104289 /nfs/dbraw/zinc/10/42/89/171104289.db2.gz APCWLUDQRVZVKV-MNOVXSKESA-N 0 0 224.304 1.420 10 30 BDEERN CC[C@H](C(=O)N1CCC(C)(C)CC1)/C(N)=N/O ZINC000061823965 171222709 /nfs/dbraw/zinc/22/27/09/171222709.db2.gz DOYRZFKOUFTICO-VIFPVBQESA-N 0 0 241.335 1.408 10 30 BDEERN CC[C@H](C)NC(=O)c1ccccc1C#CCCO ZINC000037567001 171337606 /nfs/dbraw/zinc/33/76/06/171337606.db2.gz BCJCMFCYLCITJH-LBPRGKRZSA-N 0 0 245.322 1.949 10 30 BDEERN CC[C@H](C)NC1(C#N)CCC2(CC1)OCCO2 ZINC000038064559 171339053 /nfs/dbraw/zinc/33/90/53/171339053.db2.gz SFQIULAFBANKAR-NSHDSACASA-N 0 0 238.331 1.954 10 30 BDEERN CC[C@H](C)N[C@@]1(C#N)COc2cc(O)ccc21 ZINC000038064333 171347524 /nfs/dbraw/zinc/34/75/24/171347524.db2.gz OKPUOYYWUBRIPB-ZANVPECISA-N 0 0 232.283 1.892 10 30 BDEERN CC[C@H](CC#N)N1C(=O)CC(C)(C)CC1=O ZINC000061824741 171418423 /nfs/dbraw/zinc/41/84/23/171418423.db2.gz IDVHRLATFSNNDP-SECBINFHSA-N 0 0 222.288 1.854 10 30 BDEERN CC[C@H]1CCCN1c1cc(/C(N)=N/O)ccn1 ZINC000037913945 171622435 /nfs/dbraw/zinc/62/24/35/171622435.db2.gz DPUHHXXNGBLKBN-JTQLQIEISA-N 0 0 234.303 1.555 10 30 BDEERN CN(C)/C=C1/COc2ccccc2C1=O ZINC000011536011 172350966 /nfs/dbraw/zinc/35/09/66/172350966.db2.gz GMSGZAPXOBAWPT-CLFYSBASSA-N 0 0 203.241 1.707 10 30 BDEERN CN(CC[C@@H]1CO1)C(=O)OC(C)(C)C ZINC000307152202 172775642 /nfs/dbraw/zinc/77/56/42/172775642.db2.gz XMSPIELAKOUPQJ-MRVPVSSYSA-N 0 0 201.266 1.642 10 30 BDEERN CNC(=O)C1CN(c2ccc(C#N)c(Cl)c2)C1 ZINC000302226151 173227314 /nfs/dbraw/zinc/22/73/14/173227314.db2.gz VXEKNRMPQGEVMS-UHFFFAOYSA-N 0 0 249.701 1.394 10 30 BDEERN CNC(=O)CN(C)[C@@H]1CCCCC[C@@H]1C#N ZINC000037270595 173270532 /nfs/dbraw/zinc/27/05/32/173270532.db2.gz OHFQDEWVQRZRSF-GHMZBOCLSA-N 0 0 223.320 1.137 10 30 BDEERN CNC(=O)O/N=C/[C@]1(C)SC[C@@H](C)S1 ZINC000002012920 173293345 /nfs/dbraw/zinc/29/33/45/173293345.db2.gz GHFMMRFMDHDOBP-VACIDYQJSA-N 0 0 234.346 1.913 10 30 BDEERN CNC(=O)OCC1=CC(=O)c2ccccc2C1=O ZINC000027762377 173293348 /nfs/dbraw/zinc/29/33/48/173293348.db2.gz ZMCZACQAXLTKMT-UHFFFAOYSA-N 0 0 245.234 1.348 10 30 BDEERN CNC(=O)[C@@H](C#N)C(=S)Nc1ccccc1 ZINC000022130357 173293645 /nfs/dbraw/zinc/29/36/45/173293645.db2.gz FVNBCDOAVPWOKH-SECBINFHSA-N 0 0 233.296 1.312 10 30 BDEERN CNC(=O)[C@H]1CCCCN1[C@@H]1CCCC[C@@H]1C#N ZINC000042422145 173305884 /nfs/dbraw/zinc/30/58/84/173305884.db2.gz IKIOPUUFZYJHGB-JHJVBQTASA-N 0 0 249.358 1.669 10 30 BDEERN CNC(=S)N(C)/N=C\C(=O)c1ccccc1 ZINC000033400540 173316318 /nfs/dbraw/zinc/31/63/18/173316318.db2.gz JNKXCCFOTAGTDU-JYRVWZFOSA-N 0 0 235.312 1.291 10 30 BDEERN COC(=O)Cn1ccc2c1cccc2C#N ZINC000020220555 173645788 /nfs/dbraw/zinc/64/57/88/173645788.db2.gz KEOFOLGRXQPQCY-UHFFFAOYSA-N 0 0 214.224 1.686 10 30 BDEERN COC(=O)c1cnc(OC(C)C)c(C#N)c1 ZINC000095803916 173907044 /nfs/dbraw/zinc/90/70/44/173907044.db2.gz OQUZZBNVPTWCKT-UHFFFAOYSA-N 0 0 220.228 1.527 10 30 BDEERN COC1=C(OC)C(=O)c2c(C#N)cccc2C1=O ZINC000039435518 174012989 /nfs/dbraw/zinc/01/29/89/174012989.db2.gz KUUYBIWUZCEPKF-UHFFFAOYSA-N 0 0 243.218 1.442 10 30 BDEERN COC1=CC(=O)c2ccc(C)nc2C1=O ZINC000028642180 174014429 /nfs/dbraw/zinc/01/44/29/174014429.db2.gz QNPULXSZXDVOJE-UHFFFAOYSA-N 0 0 203.197 1.299 10 30 BDEERN COCC(=O)[C@@H](C#N)c1ccc(F)cc1 ZINC000072417140 174063310 /nfs/dbraw/zinc/06/33/10/174063310.db2.gz JSWHRABBOFUBQC-JTQLQIEISA-N 0 0 207.204 1.648 10 30 BDEERN COCCC[N@H+](CCOC)[C@H]1CCC[C@@H]1C#N ZINC000042422176 174226112 /nfs/dbraw/zinc/22/61/12/174226112.db2.gz OGNLHSITLQZSDE-OLZOCXBDSA-N 0 0 240.347 1.664 10 30 BDEERN COCCCOc1nnc(C)c(C)c1C#N ZINC000040291279 174257615 /nfs/dbraw/zinc/25/76/15/174257615.db2.gz CQYOBLUXLDZVFS-UHFFFAOYSA-N 0 0 221.260 1.380 10 30 BDEERN COCCN(c1ncccc1C#N)C1CC1 ZINC000042519424 174301805 /nfs/dbraw/zinc/30/18/05/174301805.db2.gz ZQBUGUROTFCPPP-UHFFFAOYSA-N 0 0 217.272 1.568 10 30 BDEERN COCCN[C@H](C#N)c1ccc2c(c1)OCCO2 ZINC000020175601 174338678 /nfs/dbraw/zinc/33/86/78/174338678.db2.gz DLLMIPMRFBASFR-LLVKDONJSA-N 0 0 248.282 1.258 10 30 BDEERN COCCN[C@H](C#N)c1cccc(C)c1 ZINC000019987638 174339027 /nfs/dbraw/zinc/33/90/27/174339027.db2.gz CPWVEDRPHWCATI-GFCCVEGCSA-N 0 0 204.273 1.796 10 30 BDEERN COCCO[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000019847374 174365601 /nfs/dbraw/zinc/36/56/01/174365601.db2.gz SHMRKONWPAZQAU-JTQLQIEISA-N 0 0 248.282 1.548 10 30 BDEERN CO[C@H]1CCC[C@@H]1Nc1cc(C#N)ccn1 ZINC000050374317 174882083 /nfs/dbraw/zinc/88/20/83/174882083.db2.gz HTSZWWDFDNJOGU-QWRGUYRKSA-N 0 0 217.272 1.933 10 30 BDEERN COc1cc(OC)c(OC)cc1CC=O ZINC000082954689 175007410 /nfs/dbraw/zinc/00/74/10/175007410.db2.gz GQVQIDNOGMVDMN-UHFFFAOYSA-N 0 0 210.229 1.454 10 30 BDEERN COc1cc(OC)c([C@H]2CO2)c(OC)c1 ZINC000055026975 175007914 /nfs/dbraw/zinc/00/79/14/175007914.db2.gz KRSHESYDTIGDIQ-SNVBAGLBSA-N 0 0 210.229 1.784 10 30 BDEERN COc1cc(OC)c([C@H](N)C#N)c(OC)c1 ZINC000037376749 175008023 /nfs/dbraw/zinc/00/80/23/175008023.db2.gz CQDQKFFDMVLFPF-MRVPVSSYSA-N 0 0 222.244 1.236 10 30 BDEERN COc1cc2c(O)c(C#N)c[nH]c-2cc1=O ZINC000031777037 175018562 /nfs/dbraw/zinc/01/85/62/175018562.db2.gz JDZVTRFAQWWKCS-UHFFFAOYSA-N 0 0 216.196 1.114 10 30 BDEERN COc1ccc(/C=N\n2cnnc2)c(OC)c1 ZINC000000229071 175049758 /nfs/dbraw/zinc/04/97/58/175049758.db2.gz FXHSNCBDTMOVKY-NSIKDUERSA-N 0 0 232.243 1.178 10 30 BDEERN COc1ccc(Br)cc1[C@@H](N)C#N ZINC000036805055 175051105 /nfs/dbraw/zinc/05/11/05/175051105.db2.gz WVDPVITZGDHVOK-QMMMGPOBSA-N 0 0 241.088 1.981 10 30 BDEERN COc1ccc(C(=O)NCCC=O)cc1OC ZINC000019780542 175059301 /nfs/dbraw/zinc/05/93/01/175059301.db2.gz MBVIAGKSHWWICX-UHFFFAOYSA-N 0 0 237.255 1.023 10 30 BDEERN COc1ccc(CN(C)C[C@@H](C)C#N)cc1N ZINC000042454813 175095388 /nfs/dbraw/zinc/09/53/88/175095388.db2.gz WLPUVZAVXJLYFL-JTQLQIEISA-N 0 0 233.315 1.869 10 30 BDEERN COc1ccc(CN[C@@H](C)C#N)cc1OC ZINC000020177578 175108007 /nfs/dbraw/zinc/10/80/07/175108007.db2.gz PDCVNUSGKZBXJR-VIFPVBQESA-N 0 0 220.272 1.705 10 30 BDEERN COc1ccc(OC)c(CCN[C@H](C)C#N)c1 ZINC000020177604 175165388 /nfs/dbraw/zinc/16/53/88/175165388.db2.gz BQCDVFJEVGAPQR-SNVBAGLBSA-N 0 0 234.299 1.748 10 30 BDEERN COc1ccc2c(c1)[C@@](C)(C#N)N(C)C(=O)C2=O ZINC000005663857 175215463 /nfs/dbraw/zinc/21/54/63/175215463.db2.gz GIJQKJVVXCTEGX-CYBMUJFWSA-N 0 0 244.250 1.089 10 30 BDEERN COc1cccc(NN=C(C#N)C(N)=S)c1 ZINC000000511192 175275232 /nfs/dbraw/zinc/27/52/32/175275232.db2.gz HUXFAKQRISWTEM-NTEUORMPSA-N 0 0 234.284 1.273 10 30 BDEERN COc1cccc(OC)c1OCCC=O ZINC000011569676 175281931 /nfs/dbraw/zinc/28/19/31/175281931.db2.gz ALDANHCSPSFUIA-UHFFFAOYSA-N 0 0 210.229 1.672 10 30 BDEERN COc1cccc(OCC[C@H](N)C#N)c1 ZINC000019666557 175283484 /nfs/dbraw/zinc/28/34/84/175283484.db2.gz HKILZIZGABIMRU-VIFPVBQESA-N 0 0 206.245 1.315 10 30 BDEERN C[C@@H](C#N)CN(C)c1ccc(CO)cc1[N+](=O)[O-] ZINC000042456049 175595860 /nfs/dbraw/zinc/59/58/60/175595860.db2.gz UBZGAROSWWOCPH-VIFPVBQESA-N 0 0 249.270 1.683 10 30 BDEERN C[C@@H](NC(=O)C1(/C(N)=N/O)CCCC1)C1CC1 ZINC000044785100 175825719 /nfs/dbraw/zinc/82/57/19/175825719.db2.gz DBYRYOKICSROIX-MRVPVSSYSA-N 0 0 239.319 1.208 10 30 BDEERN C[C@@H](c1cnn(C)c1)N(C)c1cnc(C#N)cn1 ZINC000129157585 176037261 /nfs/dbraw/zinc/03/72/61/176037261.db2.gz ASESUSUFLBJBJV-VIFPVBQESA-N 0 0 242.286 1.279 10 30 BDEERN C[C@@H](c1cnn(C)c1)N(C)c1ccc(C#N)nn1 ZINC000302029395 176037281 /nfs/dbraw/zinc/03/72/81/176037281.db2.gz JFQGTYHYMQLDNY-VIFPVBQESA-N 0 0 242.286 1.279 10 30 BDEERN C[C@@H]1CCCC/C1=N/NS(C)(=O)=O ZINC000033394870 176062316 /nfs/dbraw/zinc/06/23/16/176062316.db2.gz MYBKPXYOSITVRL-HPWUZBQLSA-N 0 0 204.295 1.102 10 30 BDEERN C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CC#N)C2=O ZINC000019441704 176113277 /nfs/dbraw/zinc/11/32/77/176113277.db2.gz VOPPMNKFXOHTFE-RKDXNWHRSA-N 0 0 235.287 1.257 10 30 BDEERN C[C@@H]1CN(C(=O)c2ccc(C#N)[nH]2)C[C@@H](C)O1 ZINC000129751304 176260629 /nfs/dbraw/zinc/26/06/29/176260629.db2.gz VZMYYJSGDPUKFD-RKDXNWHRSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1COCCN1Cc1cccc(C#CCO)c1 ZINC000049618276 176337594 /nfs/dbraw/zinc/33/75/94/176337594.db2.gz OIKHYTWURKEBLK-CYBMUJFWSA-N 0 0 245.322 1.251 10 30 BDEERN C[C@@H]1C[C@H]1CN(C)c1ccccc1/C(N)=N/O ZINC000104415218 176435335 /nfs/dbraw/zinc/43/53/35/176435335.db2.gz PNSRKOSLWTVNFU-ZJUUUORDSA-N 0 0 233.315 1.873 10 30 BDEERN C[C@H](C#N)CS(=O)(=O)c1ccc(F)cc1 ZINC000020223323 176553582 /nfs/dbraw/zinc/55/35/82/176553582.db2.gz OFQZFBUWBCZPOA-MRVPVSSYSA-N 0 0 227.260 1.759 10 30 BDEERN C[C@H](C#N)N1CCN(Cc2ccccn2)CC1 ZINC000049821818 176554340 /nfs/dbraw/zinc/55/43/40/176554340.db2.gz UXMABYHCAJHRIA-GFCCVEGCSA-N 0 0 230.315 1.111 10 30 BDEERN C[C@H]1CCN(C(=O)C2(/C(N)=N/O)CCCC2)C1 ZINC000044785648 177145156 /nfs/dbraw/zinc/14/51/56/177145156.db2.gz ZCGKMAXRZXXKNE-VIFPVBQESA-N 0 0 239.319 1.162 10 30 BDEERN C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)C[C@H](C)O1 ZINC000175077444 177225747 /nfs/dbraw/zinc/22/57/47/177225747.db2.gz XTVYUXHDSJGKQY-IUCAKERBSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1c[nH]c(C#N)c1 ZINC000182107617 177297861 /nfs/dbraw/zinc/29/78/61/177297861.db2.gz GSPDIHZPAOIDAP-DTORHVGOSA-N 0 0 233.271 1.136 10 30 BDEERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(C#N)o1 ZINC000336369360 177298243 /nfs/dbraw/zinc/29/82/43/177298243.db2.gz KOESBROKQZOSRA-DTORHVGOSA-N 0 0 234.255 1.401 10 30 BDEERN C[C@H]1C[C@H]1NC(=O)c1c(F)cc(C#N)cc1F ZINC000151215677 177384099 /nfs/dbraw/zinc/38/40/99/177384099.db2.gz VYDHIHDBAHLMKG-QUBYGPBYSA-N 0 0 236.221 1.975 10 30 BDEERN C[C@]1(c2ccc(S(C)(=O)=O)cc2)CO1 ZINC000055032371 177477852 /nfs/dbraw/zinc/47/78/52/177477852.db2.gz YIMSGCFJKTYQIM-SNVBAGLBSA-N 0 0 212.270 1.336 10 30 BDEERN C[C@H]1CC[C@H](O)CN1c1cccc(C#N)n1 ZINC000399248113 267223821 /nfs/dbraw/zinc/22/38/21/267223821.db2.gz JBWMVDQRNYXQRR-ONGXEEELSA-N 0 0 217.272 1.303 10 30 BDEERN C=CCC1(CC(C)C)C(=O)NC(=S)NC1=O ZINC000002036760 487732697 /nfs/dbraw/zinc/73/26/97/487732697.db2.gz QHJOIAXHOQIPJT-UHFFFAOYSA-N 0 0 240.328 1.966 10 30 in-man BDEERN CCC[C@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217797087 324054479 /nfs/dbraw/zinc/05/44/79/324054479.db2.gz WDSPFNGBNGBSLD-BBBLOLIVSA-N 0 0 210.277 1.362 10 30 BDEERN C[C@@H](C[C@H]1CCCO1)NC(=O)C1(C#N)CCC1 ZINC000134760672 325375753 /nfs/dbraw/zinc/37/57/53/325375753.db2.gz SVSKNUMPRKPLDD-WDEREUQCSA-N 0 0 236.315 1.754 10 30 BDEERN N#C[C@@H]1CCC[C@@H]1NC(=O)c1cccnc1 ZINC000061889238 488065859 /nfs/dbraw/zinc/06/58/59/488065859.db2.gz CEMKWBXEKOQAOX-ONGXEEELSA-N 0 0 215.256 1.504 10 30 BDEERN Cc1cc(C)c2ccnc(C(N)=NO)c2c1 ZINC000521401518 488182366 /nfs/dbraw/zinc/18/23/66/488182366.db2.gz VHBURBGWVHDGBI-UHFFFAOYSA-N 0 0 215.256 1.946 10 30 BDEERN COC(=O)[C@]1(Cl)O[C@]12CCc1ccccc12 ZINC000234601201 582461474 /nfs/dbraw/zinc/46/14/74/582461474.db2.gz SICSOLUTLDSICO-RYUDHWBXSA-N 0 0 238.670 1.966 10 30 BDEERN Cc1c(N)cc(C(=O)O[C@H](C)C#N)cc1F ZINC000043519189 518186001 /nfs/dbraw/zinc/18/60/01/518186001.db2.gz MHXITOXJKKACSA-ZCFIWIBFSA-N 0 0 222.219 1.785 10 30 BDEERN CC(C)C(=O)Nc1ccc(C#CCO)cc1F ZINC000037548842 519516746 /nfs/dbraw/zinc/51/67/46/519516746.db2.gz XFEIJPTWCYHWOM-UHFFFAOYSA-N 0 0 235.258 1.764 10 30 BDEERN CCO[C@H]1C[C@@H](OS(C)(=O)=O)C1(C)C ZINC000238853408 520553481 /nfs/dbraw/zinc/55/34/81/520553481.db2.gz JRIUFCPYBHRCSR-JGVFFNPUSA-N 0 0 222.306 1.166 10 30 BDEERN C=CCN(CCO)c1ccc([N+](=O)[O-])cc1F ZINC000078428852 534833786 /nfs/dbraw/zinc/83/37/86/534833786.db2.gz UIUIONJLFSDBKF-UHFFFAOYSA-N 0 0 240.234 1.719 10 30 BDEERN COc1ccc2c(c1)CC[C@H](C(=O)ON)C2 ZINC000257353658 525533372 /nfs/dbraw/zinc/53/33/72/525533372.db2.gz SJIQJQATNORDHH-JTQLQIEISA-N 0 0 221.256 1.217 10 30 BDEERN CC(C)(C)OC(=O)NCC#CBr ZINC000307700593 526438031 /nfs/dbraw/zinc/43/80/31/526438031.db2.gz QOXBTVNMYIHJJR-UHFFFAOYSA-N 0 0 234.093 1.867 10 30 BDEERN CN1CC[C@@H](Nc2ccc(F)cc2C#N)C1=O ZINC000078295752 536459010 /nfs/dbraw/zinc/45/90/10/536459010.db2.gz XXBCSSOSARWFDM-LLVKDONJSA-N 0 0 233.246 1.340 10 30 BDEERN O=C1NCCCC1=NNc1ccccc1 ZINC000254392705 527061692 /nfs/dbraw/zinc/06/16/92/527061692.db2.gz YQCAVNMBDOXHCX-UHFFFAOYSA-N 0 0 203.245 1.365 10 30 BDEERN O=S1(=O)C[C@H](S)[C@H](Oc2ccccc2)C1 ZINC000334163266 527316171 /nfs/dbraw/zinc/31/61/71/527316171.db2.gz YFYFTRFFLLHQLO-ZJUUUORDSA-N 0 0 244.337 1.161 10 30 BDEERN CC(C)(C#N)N1CCC[C@H](N2CCCC2=O)C1 ZINC000336138260 534999199 /nfs/dbraw/zinc/99/91/99/534999199.db2.gz KQGQVGBMQSSPEI-NSHDSACASA-N 0 0 235.331 1.375 10 30 BDEERN CCO[C@@H]1C[C@H](OS(C)(=O)=O)C1(C)C ZINC000306295592 535524598 /nfs/dbraw/zinc/52/45/98/535524598.db2.gz JRIUFCPYBHRCSR-SFYZADRCSA-N 0 0 222.306 1.166 10 30 BDEERN CC[C@](C)(C#N)C(=O)N1C[C@H]2CCC[C@H]21 ZINC000353268471 536183942 /nfs/dbraw/zinc/18/39/42/536183942.db2.gz RGOXZUCIQCFMRZ-CKYFFXLPSA-N 0 0 206.289 1.937 10 30 BDEERN C=C[C@@H](C)NC(=S)N[C@H](C)CCCO ZINC000757135012 582514132 /nfs/dbraw/zinc/51/41/32/582514132.db2.gz QXKWRLUVXVZOFY-RKDXNWHRSA-N 0 0 216.350 1.186 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2ccnc(C#N)c2)C1 ZINC000111691191 582861226 /nfs/dbraw/zinc/86/12/26/582861226.db2.gz CXEZGCGNRSTPEZ-LLVKDONJSA-N 0 0 229.283 1.759 10 30 BDEERN O=S1(=O)CC[C@H](S)c2ccccc21 ZINC000147710833 583709219 /nfs/dbraw/zinc/70/92/19/583709219.db2.gz HUBAEUBEKHXPPO-QMMMGPOBSA-N 0 0 214.311 1.835 10 30 BDEERN C=C(Br)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000131599038 591624753 /nfs/dbraw/zinc/62/47/53/591624753.db2.gz RCQDGZCMZPNDPN-JGVFFNPUSA-N 0 0 248.120 1.579 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C#N ZINC000300665943 592517123 /nfs/dbraw/zinc/51/71/23/592517123.db2.gz ZISGXMXTSNQXDP-RHYQMDGZSA-N 0 0 236.315 1.610 10 30 BDEERN N#C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ncccn1 ZINC000826697622 592704390 /nfs/dbraw/zinc/70/43/90/592704390.db2.gz YVBYLWMOCSFEBB-UWVGGRQHSA-N 0 0 245.286 1.680 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(CCC#N)C(C)C ZINC000233930471 635544630 /nfs/dbraw/zinc/54/46/30/635544630.db2.gz GHDISBBGFBETPR-RYUDHWBXSA-N 0 0 238.331 1.952 10 30 BDEERN C=CCN(CCOC)C(=O)N1CCCCC1 ZINC000234636603 635556933 /nfs/dbraw/zinc/55/69/33/635556933.db2.gz RUYDXIIEHYMYLP-UHFFFAOYSA-N 0 0 226.320 1.727 10 30 BDEERN C#C[C@@H](C)Nc1cc(C(=O)OC)ccn1 ZINC000234593901 631643770 /nfs/dbraw/zinc/64/37/70/631643770.db2.gz CUHYEEJDDLQNDR-MRVPVSSYSA-N 0 0 204.229 1.302 10 30 BDEERN C[C@@H](C#N)NS(=O)(=O)/C=C\c1ccccc1 ZINC000255460369 631729735 /nfs/dbraw/zinc/72/97/35/631729735.db2.gz SGBTTWDFOZQJFC-DMEOUFDRSA-N 0 0 236.296 1.489 10 30 BDEERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(C#CCO)c1 ZINC000052299365 632120263 /nfs/dbraw/zinc/12/02/63/632120263.db2.gz JOGGUJKICVLHGO-MFKMUULPSA-N 0 0 229.279 1.169 10 30 BDEERN C[C@@H](CO)N(C)C(=O)/C=C\c1ccccc1C#N ZINC000255847122 632755773 /nfs/dbraw/zinc/75/57/73/632755773.db2.gz RMSQLCWHYRQIPO-TVRMLOFPSA-N 0 0 244.294 1.411 10 30 BDEERN C#CCN(C(=O)[C@@H](C)COC)C1CCCC1 ZINC000164065526 635895777 /nfs/dbraw/zinc/89/57/77/635895777.db2.gz RYZXYSDQSMQOEP-NSHDSACASA-N 0 0 223.316 1.673 10 30 BDEERN CCOC(CN[C@@H]1CCC[C@@H]1C#N)OCC ZINC000309942740 633964980 /nfs/dbraw/zinc/96/49/80/633964980.db2.gz CDCLPGPACPEQBV-GHMZBOCLSA-N 0 0 226.320 1.667 10 30 BDEERN C#CC(C)(C)Nc1nc(C(=O)OCC)co1 ZINC000163953932 640431223 /nfs/dbraw/zinc/43/12/23/640431223.db2.gz VNQRJSFSEGGZNT-UHFFFAOYSA-N 0 0 222.244 1.675 10 30 BDEERN N#C[C@H]1CCC[C@H]1NC(=O)C(F)(F)C(F)F ZINC000226699350 640790240 /nfs/dbraw/zinc/79/02/40/640790240.db2.gz OYJFDNRQWKFTQK-PHDIDXHHSA-N 0 0 238.184 1.695 10 30 BDEERN CCOC(=O)[C@]1(CC)O[C@]1(COC)C(C)C ZINC000087500628 640903247 /nfs/dbraw/zinc/90/32/47/640903247.db2.gz CCAYCDDKOXAVDG-NWDGAFQWSA-N 0 0 230.304 1.770 10 30 BDEERN C#CCCCOC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000170712283 640913164 /nfs/dbraw/zinc/91/31/64/640913164.db2.gz VJYRVVYMFJQDLV-SNVBAGLBSA-N 0 0 249.266 1.355 10 30 BDEERN CC#CC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000232604874 641304102 /nfs/dbraw/zinc/30/41/02/641304102.db2.gz TUCNMQWOOZSJDZ-AAEUAGOBSA-N 0 0 221.300 1.163 10 30 BDEERN N#C[C@H](C(=O)[C@H]1C[C@H]1C1CC1)C(=O)N1CCCC1 ZINC000246058066 641947625 /nfs/dbraw/zinc/94/76/25/641947625.db2.gz ATKWIEWLDFHJNB-SDDRHHMPSA-N 0 0 246.310 1.364 10 30 BDEERN Cc1cn(C)nc1CN[C@H]1CCC[C@H]1C#N ZINC000723501709 711513533 /nfs/dbraw/zinc/51/35/33/711513533.db2.gz VCLYDHZLNLFQKR-QWRGUYRKSA-N 0 0 218.304 1.510 10 30 BDEERN C[C@@H](O)[C@@H](C)NC(=O)Nc1ccc(CC#N)cc1 ZINC000348209577 642338514 /nfs/dbraw/zinc/33/85/14/642338514.db2.gz YUNGPMIVSUUVBC-NXEZZACHSA-N 0 0 247.298 1.643 10 30 BDEERN Cc1nc(C#N)cc(N2CCS[C@@H](C)C2)n1 ZINC000308188084 642481711 /nfs/dbraw/zinc/48/17/11/642481711.db2.gz KWXVGZZSPRPDCE-QMMMGPOBSA-N 0 0 234.328 1.598 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)NCCCC#N ZINC000233938765 642709575 /nfs/dbraw/zinc/70/95/75/642709575.db2.gz AVNNCXRCYYAOJL-UWVGGRQHSA-N 0 0 210.277 1.221 10 30 BDEERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)CCC#N ZINC000233927984 642711052 /nfs/dbraw/zinc/71/10/52/642711052.db2.gz AOCHTMRKOCSZJT-UWVGGRQHSA-N 0 0 210.277 1.174 10 30 BDEERN C=C[C@@H](C)N1C(=O)[C@H](C(C)(C)S)NC1=S ZINC000757132657 643255950 /nfs/dbraw/zinc/25/59/50/643255950.db2.gz DOXBZEVRCVTAEI-RNFRBKRXSA-N 0 0 244.385 1.355 10 30 BDEERN CC(=O)[C@@H]1CCCN(c2cnc(C#N)cn2)C1 ZINC000071177694 643637037 /nfs/dbraw/zinc/63/70/37/643637037.db2.gz VVBNRJNHACDPIA-SNVBAGLBSA-N 0 0 230.271 1.154 10 30 BDEERN N/C(CSc1cccc(F)c1)=N\O ZINC000085089783 643683008 /nfs/dbraw/zinc/68/30/08/643683008.db2.gz XGEXLCNATLYXLB-UHFFFAOYSA-N 0 0 200.238 1.664 10 30 BDEERN C=CCC[C@H](C)OC(=O)[C@@H]1CNC(=O)C1 ZINC000089320060 644544846 /nfs/dbraw/zinc/54/48/46/644544846.db2.gz SJPROHCISRCDBL-IUCAKERBSA-N 0 0 211.261 1.020 10 30 BDEERN C=CC[N@@H+](CC(=O)[O-])C[C@H]1Cc2ccccc21 ZINC000092465697 644659001 /nfs/dbraw/zinc/65/90/01/644659001.db2.gz HDCGFTQVLXMVOD-GFCCVEGCSA-N 0 0 231.295 1.899 10 30 BDEERN C=CCCC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094818517 644729928 /nfs/dbraw/zinc/72/99/28/644729928.db2.gz OAGCYAFLBCIQKM-VHSXEESVSA-N 0 0 225.288 1.220 10 30 BDEERN C#CCC(=O)OCC(C)(C)Br ZINC000757543130 644870699 /nfs/dbraw/zinc/87/06/99/644870699.db2.gz MPRJXWLGSXCABR-UHFFFAOYSA-N 0 0 219.078 1.726 10 30 BDEERN C[C@@H](C(N)=O)N(C)Cc1ccc(C#N)cc1F ZINC000711140370 712285220 /nfs/dbraw/zinc/28/52/20/712285220.db2.gz XRBJQQPXURTAGC-QMMMGPOBSA-N 0 0 235.262 1.003 10 30 BDEERN C#CCN(CC#N)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000379714731 712392909 /nfs/dbraw/zinc/39/29/09/712392909.db2.gz VUXKVCBPVBNHHA-JGPRNRPPSA-N 0 0 202.257 1.018 10 30 BDEERN C[C@H](C#N)NC(=O)C[C@@H]1CCC2(CCC2)O1 ZINC000716944887 712598290 /nfs/dbraw/zinc/59/82/90/712598290.db2.gz UIVGGKCOISMJJA-ZJUUUORDSA-N 0 0 222.288 1.506 10 30 BDEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C[C@@H](C)C1 ZINC000723785336 710731493 /nfs/dbraw/zinc/73/14/93/710731493.db2.gz HBTRZAJMRUMQRA-GMTAPVOTSA-N 0 0 211.305 1.994 10 30 BDEERN C[C@@H](O)[C@@H](C)Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000357522232 711949725 /nfs/dbraw/zinc/94/97/25/711949725.db2.gz AHNNPIZTJDQMBI-HTQZYQBOSA-N 0 0 235.243 1.648 10 30 BDEERN C[C@H](C#N)N(C)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700636653 712003722 /nfs/dbraw/zinc/00/37/22/712003722.db2.gz AWABJWHXAOLROK-ZWNOBZJWSA-N 0 0 244.294 1.498 10 30 BDEERN Cc1cc(OCC(=O)N[C@H]2CCC[C@H]2C#N)no1 ZINC000701331944 712020564 /nfs/dbraw/zinc/02/05/64/712020564.db2.gz QHTGYIUZLZKKGH-UWVGGRQHSA-N 0 0 249.270 1.170 10 30 BDEERN CCCCCCCNC(=O)[C@H]1COCCN1 ZINC000705910778 712139016 /nfs/dbraw/zinc/13/90/16/712139016.db2.gz IDOJTVXLDHYLLR-LLVKDONJSA-N 0 0 228.336 1.061 10 30 BDEERN C#CCCCS(=O)(=O)N1C[C@H]2CCC[C@@H]21 ZINC000710142510 712245570 /nfs/dbraw/zinc/24/55/70/712245570.db2.gz FGGGKKLTGYJAHB-MNOVXSKESA-N 0 0 227.329 1.214 10 30 BDEERN C[C@@H](Nc1ccc(C#N)cc1F)c1cn(C)nn1 ZINC000715840912 712533016 /nfs/dbraw/zinc/53/30/16/712533016.db2.gz GHSKHXIGOWCEFY-MRVPVSSYSA-N 0 0 245.261 1.999 10 30 BDEERN