smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cncc(OCCCc2cnoc2)c1 ZINC000952880861 974063706 /nfs/dbraw/zinc/06/37/06/974063706.db2.gz DPJNOWINYLYKGB-UHFFFAOYSA-N 0 0 229.239 1.953 50 30 BDEARN CC#CCOc1ccc(Cl)cc1C(N)=O ZINC000097599440 187327320 /nfs/dbraw/zinc/32/73/20/187327320.db2.gz LXIAHCFUSPKVEP-UHFFFAOYSA-N 0 0 223.659 1.841 50 30 BDEARN N#CCSc1nnc(SCC#N)s1 ZINC000003157707 192033294 /nfs/dbraw/zinc/03/32/94/192033294.db2.gz LMKZOVOSHUCJBZ-UHFFFAOYSA-N 0 0 228.327 1.769 50 30 BDEARN C=CCOCCCC(=O)N1CC(O)(C(C)C)C1 ZINC000170607771 361798695 /nfs/dbraw/zinc/79/86/95/361798695.db2.gz ZAPOIQFKZDXVIE-UHFFFAOYSA-N 0 0 241.331 1.199 50 30 BDEARN Cc1cc2c(cc1C)O[C@@H](C(=O)NCC#N)C2 ZINC000079860770 178285741 /nfs/dbraw/zinc/28/57/41/178285741.db2.gz RUUVAXHHGVCUCZ-GFCCVEGCSA-N 0 0 230.267 1.247 50 30 BDEARN Cc1cc2nnc(SCCC#N)n2c(C)n1 ZINC000048834583 178307480 /nfs/dbraw/zinc/30/74/80/178307480.db2.gz FAIITPSQVUTJAX-UHFFFAOYSA-N 0 0 233.300 1.747 50 30 BDEARN Cc1nc2ccccc2c(=O)n1CCC#N ZINC000028920527 538948633 /nfs/dbraw/zinc/94/86/33/538948633.db2.gz HJHLJOZNQCGLDE-UHFFFAOYSA-N 0 0 213.240 1.619 50 30 BDEARN Cc1ccc(C#N)c(N2CC[C@]3(CCOC3)C2)n1 ZINC000161813414 178362996 /nfs/dbraw/zinc/36/29/96/178362996.db2.gz MOYHNBQZYLYDAK-AWEZNQCLSA-N 0 0 243.310 1.879 50 30 BDEARN Cc1ccc(C(=O)C=C2NC[C@H](C)NC2=O)cc1 ZINC000003906401 178368207 /nfs/dbraw/zinc/36/82/07/178368207.db2.gz HDXHTXLZVQLIJF-QVIVLVACSA-N 0 0 244.294 1.170 50 30 BDEARN Cc1ccc(C(=O)CC#N)cc1[N+](=O)[O-] ZINC000019486219 178371529 /nfs/dbraw/zinc/37/15/29/178371529.db2.gz JTCWLEYXMQKFQI-UHFFFAOYSA-N 0 0 204.185 2.000 50 30 BDEARN Cc1ccc(C(=O)N2CCO[C@@H](C#N)C2)c(F)c1 ZINC000094216724 178393978 /nfs/dbraw/zinc/39/39/78/178393978.db2.gz SVWAZXNNXLRQNS-JTQLQIEISA-N 0 0 248.257 1.499 50 30 BDEARN COc1cc(CC#N)c([N+](=O)[O-])cc1OC ZINC000000161933 342678325 /nfs/dbraw/zinc/67/83/25/342678325.db2.gz PKDJSFDIQCAPSY-UHFFFAOYSA-N 0 0 222.200 1.678 50 30 BDEARN COC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-] ZINC000000161442 342678404 /nfs/dbraw/zinc/67/84/04/342678404.db2.gz NSMXJMPKVCIXCH-MRVPVSSYSA-N 0 0 220.184 1.375 50 30 in-vitro BDEARN CC(=O)C1=C(O)C(=O)N[C@H]1c1ccc(F)cc1 ZINC000000444244 342687790 /nfs/dbraw/zinc/68/77/90/342687790.db2.gz UMWWZQVBTIPVTI-JTQLQIEISA-N 0 0 235.214 1.398 50 30 BDEARN Clc1ccccc1/C=N/n1cnnc1 ZINC000000028580 342670063 /nfs/dbraw/zinc/67/00/63/342670063.db2.gz GFKAHMLLWRSPFF-WLRTZDKTSA-N 0 0 206.636 1.814 50 30 BDEARN Clc1cccc(/C=N/n2cnnc2)c1 ZINC000004040029 342741413 /nfs/dbraw/zinc/74/14/13/342741413.db2.gz PPOCFLFCIGLMNN-WLRTZDKTSA-N 0 0 206.636 1.814 50 30 BDEARN CC(=O)C(=CNc1nc(C)cc(C)n1)C(C)=O ZINC000003252625 342731976 /nfs/dbraw/zinc/73/19/76/342731976.db2.gz UDWPCBPIFZAVFP-UHFFFAOYSA-N 0 0 233.271 1.567 50 30 BDEARN C[C@@H](C#N)CNC(=O)[C@@]1(C)CC1(Cl)Cl ZINC000071893496 342737362 /nfs/dbraw/zinc/73/73/62/342737362.db2.gz MDKIBCLMQNLIOU-POYBYMJQSA-N 0 0 235.114 1.846 50 30 BDEARN CC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccco1 ZINC000004833773 342753100 /nfs/dbraw/zinc/75/31/00/342753100.db2.gz DKABIGNSXWGDDT-JTQLQIEISA-N 0 0 245.242 1.144 50 30 BDEARN Clc1ccc(CN=Nc2nc[nH]n2)cc1 ZINC000006221172 342775304 /nfs/dbraw/zinc/77/53/04/342775304.db2.gz MUKJLHPUVVBJNO-LFYBBSHMSA-N 0 0 221.651 1.904 50 30 BDEARN CC(C)C[C@@H]1CC(=O)C=C(Nc2nn[nH]n2)C1 ZINC000006563888 342779274 /nfs/dbraw/zinc/77/92/74/342779274.db2.gz UUDUKBFDNRHTKG-QMMMGPOBSA-N 0 0 235.291 1.521 50 30 BDEARN C#Cc1cccc(NC(=O)N2CCC(O)CC2)c1 ZINC000040526894 538971740 /nfs/dbraw/zinc/97/17/40/538971740.db2.gz WYLDZVDWSWDNCO-UHFFFAOYSA-N 0 0 244.294 1.657 50 30 BDEARN Cc1ccc(NC(=O)[C@H](C#N)N=O)cc1 ZINC000006996651 342787486 /nfs/dbraw/zinc/78/74/86/342787486.db2.gz XDDLHKDCBPCIAT-VIFPVBQESA-N 0 0 203.201 1.592 50 30 BDEARN C[C@H](C#N)N1CCN(C(=O)c2ccccc2)CC1 ZINC000049605865 539009405 /nfs/dbraw/zinc/00/94/05/539009405.db2.gz GEFZEWFEUWRHKJ-GFCCVEGCSA-N 0 0 243.310 1.356 50 30 BDEARN COC(=O)[C@@H]1O[C@@]1(C)c1ccc(OC)cc1 ZINC000059442312 539014034 /nfs/dbraw/zinc/01/40/34/539014034.db2.gz PYJFQHLTTWFMBD-JQWIXIFHSA-N 0 0 222.240 1.482 50 30 BDEARN N#Cc1cc(NC[C@H]2CCCO2)ccn1 ZINC000061811624 398298028 /nfs/dbraw/zinc/29/80/28/398298028.db2.gz WUXIKSYGFHCQMM-LLVKDONJSA-N 0 0 203.245 1.544 50 30 BDEARN Cn1cc(C#N)cc1C(=O)NC1CCCCC1 ZINC000075106830 398302359 /nfs/dbraw/zinc/30/23/59/398302359.db2.gz DGMPMIKKGOXXDC-UHFFFAOYSA-N 0 0 231.299 1.959 50 30 BDEARN N#CC1(CNC(=O)[C@H]2CC2(F)F)CCC1 ZINC000335644934 136243362 /nfs/dbraw/zinc/24/33/62/136243362.db2.gz YRDSYYOKWFNHMP-SSDOTTSWSA-N 0 0 214.215 1.452 50 30 BDEARN CC(=O)Nc1ccc(C(=O)/C=C/N(C)C)cc1 ZINC000012395567 342851093 /nfs/dbraw/zinc/85/10/93/342851093.db2.gz FBZDFAKFAMKMMN-CMDGGOBGSA-N 0 0 232.283 1.903 50 30 BDEARN CNC(=S)N=NCc1ccc(C)cc1 ZINC000012410111 342851795 /nfs/dbraw/zinc/85/17/95/342851795.db2.gz VVTNNXFFTNXYBC-GHXNOFRVSA-N 0 0 207.302 1.834 50 30 BDEARN C=CCNC(=S)NN=C1C[C@@H]2CC=C[C@H]12 ZINC000254441384 398315521 /nfs/dbraw/zinc/31/55/21/398315521.db2.gz YXQRNZNIJLPEDN-IUCAKERBSA-N 0 0 221.329 1.589 50 30 BDEARN CCOc1ccc(NC(=O)CC#N)c([N+](=O)[O-])c1 ZINC000016806308 342915680 /nfs/dbraw/zinc/91/56/80/342915680.db2.gz JKAHIYAFBHHDOX-UHFFFAOYSA-N 0 0 249.226 1.846 50 30 BDEARN C[C@H](CO[C@H]1CCOC1)Nc1ccc(C#N)nc1 ZINC000133817122 398327851 /nfs/dbraw/zinc/32/78/51/398327851.db2.gz IHCXAKUJIUUOJO-MFKMUULPSA-N 0 0 247.298 1.559 50 30 BDEARN NC(=O)c1ccccc1/N=C/c1ccccn1 ZINC000018142721 342932297 /nfs/dbraw/zinc/93/22/97/342932297.db2.gz PIEITWHBCBZMKX-CXUHLZMHSA-N 0 0 225.251 1.931 50 30 BDEARN CC[C@@H](C#N)NC(=O)COc1ccccc1F ZINC000069367889 398329743 /nfs/dbraw/zinc/32/97/43/398329743.db2.gz SINLTPOCMQDCAY-VIFPVBQESA-N 0 0 236.246 1.623 50 30 BDEARN C[C@H](NCC#N)c1nc(Cc2ccccc2)no1 ZINC000170594755 398343928 /nfs/dbraw/zinc/34/39/28/398343928.db2.gz FRNWTDYJROFEBA-JTQLQIEISA-N 0 0 242.282 1.835 50 30 BDEARN C#CCNC(=O)CCc1cc(OC)cc(OC)c1 ZINC000021903485 187205584 /nfs/dbraw/zinc/20/55/84/187205584.db2.gz DKVCXVLMPMBHGY-UHFFFAOYSA-N 0 0 247.294 1.386 50 30 BDEARN C=CCOc1ccccc1C(=O)Nc1nc[nH]n1 ZINC000023140640 187206808 /nfs/dbraw/zinc/20/68/08/187206808.db2.gz GYVHTVRGJOGPGC-UHFFFAOYSA-N 0 0 244.254 1.622 50 30 BDEARN C#CCN(CC#N)C(=O)c1cscc1C ZINC000225564158 187228068 /nfs/dbraw/zinc/22/80/68/187228068.db2.gz OBZHFQUPPIPBDE-UHFFFAOYSA-N 0 0 218.281 1.656 50 30 BDEARN CC#CC(=O)N[C@@H]1CCOc2ccccc21 ZINC000277420822 187239420 /nfs/dbraw/zinc/23/94/20/187239420.db2.gz KDEIUKWFOVBKGK-LLVKDONJSA-N 0 0 215.252 1.650 50 30 BDEARN CC(C)Cc1nc(C#N)c(N2CCOCC2)o1 ZINC000000132944 187244221 /nfs/dbraw/zinc/24/42/21/187244221.db2.gz XPIDXFSJYHJOGO-UHFFFAOYSA-N 0 0 235.287 1.581 50 30 BDEARN C=CCOc1ccc(NC(=O)C(=O)OCC)cc1 ZINC000003672054 187245946 /nfs/dbraw/zinc/24/59/46/187245946.db2.gz XYVQYMGYJMVQEI-UHFFFAOYSA-N 0 0 249.266 1.753 50 30 BDEARN N#CCCn1cc(CO)c(-c2ccccc2)n1 ZINC000004475540 187246835 /nfs/dbraw/zinc/24/68/35/187246835.db2.gz NVAIIDKRKVRJEW-UHFFFAOYSA-N 0 0 227.267 1.956 50 30 BDEARN CC(/C=C/c1ccccc1)=N\n1nnnc1N ZINC000005816874 187248351 /nfs/dbraw/zinc/24/83/51/187248351.db2.gz QYSPDKVEDIPQGS-HTEJKWGNSA-N 0 0 228.259 1.193 50 30 BDEARN COC(=O)CCC(=O)COc1ccccc1C#N ZINC000002201688 187245121 /nfs/dbraw/zinc/24/51/21/187245121.db2.gz IEULKCAYTBBXJY-UHFFFAOYSA-N 0 0 247.250 1.459 50 30 biogenic BDEARN C[NH+](C)CC#Cc1ccc(/C=N/O)cc1 ZINC000012367504 187250773 /nfs/dbraw/zinc/25/07/73/187250773.db2.gz KCAYJJSGXZVSAB-JLHYYAGUSA-N 0 0 202.257 1.408 50 30 BDEARN N#C[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000011894230 187250864 /nfs/dbraw/zinc/25/08/64/187250864.db2.gz MWHBPNVVWURIDD-QMMMGPOBSA-N 0 0 204.204 1.702 50 30 BDEARN C#CCNC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000035316204 187249110 /nfs/dbraw/zinc/24/91/10/187249110.db2.gz XKDARMWSBOVCRS-XQRVVYSFSA-N 0 0 229.235 1.178 50 30 BDEARN CN1c2ccccc2N2CCC(=O)C=C12 ZINC000000196659 343268794 /nfs/dbraw/zinc/26/87/94/343268794.db2.gz OTMHCCHJEGXKKF-UHFFFAOYSA-N 0 0 200.241 1.757 50 30 BDEARN N#CCN1CC[NH+](Cc2ccccc2)CC1 ZINC000019230092 187251863 /nfs/dbraw/zinc/25/18/63/187251863.db2.gz ATUPEPBRQNHPDY-UHFFFAOYSA-N 0 0 215.300 1.328 50 30 BDEARN C#CCNC(=O)c1cc2c(c(Cl)c1)OCO2 ZINC000022762058 187254733 /nfs/dbraw/zinc/25/47/33/187254733.db2.gz UBWHUXHFKUHFEA-UHFFFAOYSA-N 0 0 237.642 1.432 50 30 BDEARN N#Cc1ccnc(-n2cc(Br)cn2)c1 ZINC000038054242 343368445 /nfs/dbraw/zinc/36/84/45/343368445.db2.gz DVYXZWZTZBFMRK-UHFFFAOYSA-N 0 0 249.071 1.901 50 30 BDEARN C#CCn1c2ccsc2c(=O)n(C(C)C)c1=O ZINC000032095311 187256120 /nfs/dbraw/zinc/25/61/20/187256120.db2.gz RCZOXJFDFOKZFJ-UHFFFAOYSA-N 0 0 248.307 1.439 50 30 BDEARN N#CCNC(=O)c1cccc(C(F)(F)F)c1 ZINC000037714230 343352212 /nfs/dbraw/zinc/35/22/12/343352212.db2.gz SCCYPSVUTJBAOB-UHFFFAOYSA-N 0 0 228.173 1.959 50 30 BDEARN N#Cc1cccc(CO)c1Br ZINC000072191327 187260902 /nfs/dbraw/zinc/26/09/02/187260902.db2.gz CWLVWDFXEGFJSM-UHFFFAOYSA-N 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388478488 /nfs/dbraw/zinc/47/84/88/388478488.db2.gz QOZJNERDZMRYQU-QWHCGFSZSA-N 0 0 231.299 1.916 50 30 BDEARN Cc1cc(C)n(C2CN([C@H](C)CC#N)C2)n1 ZINC000069664872 388424056 /nfs/dbraw/zinc/42/40/56/388424056.db2.gz SFMXROJPFFUIJK-SNVBAGLBSA-N 0 0 218.304 1.659 50 30 BDEARN CN(CCc1ccncc1)c1ccc(C#N)nn1 ZINC000302017748 388618069 /nfs/dbraw/zinc/61/80/69/388618069.db2.gz ZEJOTSRVCMCZII-UHFFFAOYSA-N 0 0 239.282 1.422 50 30 BDEARN Oc1ccc(C=NN2CCCCC2)c(O)c1 ZINC000254294803 388634883 /nfs/dbraw/zinc/63/48/83/388634883.db2.gz OMCGXNKKRGGPCS-UHFFFAOYSA-N 0 0 220.272 1.918 50 30 BDEARN C=C(C)CSCCn1nc2ccccn2c1=O ZINC000078991021 388743150 /nfs/dbraw/zinc/74/31/50/388743150.db2.gz QWELOSJSRFTDOG-UHFFFAOYSA-N 0 0 249.339 1.805 50 30 BDEARN CC(=NO)[C@@H](C)N(O)[C@@H](C)C(C)=NO ZINC000254492966 388794024 /nfs/dbraw/zinc/79/40/24/388794024.db2.gz OMVLXJLXWQHOPU-OCAPTIKFSA-N 0 0 203.242 1.155 50 30 BDEARN Cc1nn(C)c(C)c1/C=C\C(=O)NC(C)(C)C#N ZINC000096054762 388806995 /nfs/dbraw/zinc/80/69/95/388806995.db2.gz QXOUAZGDGPTUAZ-SREVYHEPSA-N 0 0 246.314 1.469 50 30 BDEARN CC[C@@H](C)[C@H](O)CNC(=O)c1ccc(C#N)cn1 ZINC000095417412 388767944 /nfs/dbraw/zinc/76/79/44/388767944.db2.gz CVTWQAVCYMAQOS-BXKDBHETSA-N 0 0 247.298 1.090 50 30 BDEARN C[C@H](C#N)CNc1cc(Cl)nc(N)n1 ZINC000080757935 388780281 /nfs/dbraw/zinc/78/02/81/388780281.db2.gz PVRZDVWPKSQNNE-RXMQYKEDSA-N 0 0 211.656 1.284 50 30 BDEARN CON=Cc1cc2ccccc2[nH]c1=O ZINC000254481549 388780284 /nfs/dbraw/zinc/78/02/84/388780284.db2.gz YIYSDIXQJZLHMU-UHFFFAOYSA-N 0 0 202.213 1.921 50 30 BDEARN CC[C@H](CO)Nc1ncc([N+](=O)[O-])cc1C#N ZINC000020827348 388783953 /nfs/dbraw/zinc/78/39/53/388783953.db2.gz GFAZDRVQQRQWDF-MRVPVSSYSA-N 0 0 236.231 1.044 50 30 BDEARN CN(CCC#N)C(=O)/C=C\c1ccco1 ZINC000096305172 388814604 /nfs/dbraw/zinc/81/46/04/388814604.db2.gz UXOHJNHQXNZERI-WAYWQWQTSA-N 0 0 204.229 1.665 50 30 BDEARN N#Cc1cc(N2CCC[C@H](F)C2)ccn1 ZINC000336355501 132246806 /nfs/dbraw/zinc/24/68/06/132246806.db2.gz RRZHZWPGGJRGTP-VIFPVBQESA-N 0 0 205.236 1.892 50 30 BDEARN Cc1cncc(N2CCC[C@H](C=O)C2)n1 ZINC000012370615 132320973 /nfs/dbraw/zinc/32/09/73/132320973.db2.gz NVGILFLKKKTQML-JTQLQIEISA-N 0 0 205.261 1.200 50 30 BDEARN Cc1nnc(N2CCC[C@@H](CO)C2)c(C#N)c1C ZINC000040217318 132347260 /nfs/dbraw/zinc/34/72/60/132347260.db2.gz VJNFGSFMTROONE-LLVKDONJSA-N 0 0 246.314 1.174 50 30 BDEARN C[C@H]1CN(c2ncccc2C#N)CC(C)(C)O1 ZINC000044477564 132354026 /nfs/dbraw/zinc/35/40/26/132354026.db2.gz ZCAABZLEYLONOK-JTQLQIEISA-N 0 0 231.299 1.957 50 30 BDEARN N#Cc1c(F)cccc1N1CCC[C@H](O)C1 ZINC000049402085 132355847 /nfs/dbraw/zinc/35/58/47/132355847.db2.gz DEWUAUBBZAYPOB-VIFPVBQESA-N 0 0 220.247 1.658 50 30 BDEARN C=C(C)CS(=O)(=O)N[C@@H]1CC[C@H](F)C1 ZINC000335953133 134022162 /nfs/dbraw/zinc/02/21/62/134022162.db2.gz VFFHBBHALCOZHC-DTWKUNHWSA-N 0 0 221.297 1.373 50 30 BDEARN N#Cc1cccc(Cn2cnccc2=O)c1F ZINC000223552100 134340271 /nfs/dbraw/zinc/34/02/71/134340271.db2.gz SNZAODQYOULXDZ-UHFFFAOYSA-N 0 0 229.214 1.302 50 30 BDEARN C[C@@H](C#N)NC(=O)c1ccc(O)cc1F ZINC000226427034 134365916 /nfs/dbraw/zinc/36/59/16/134365916.db2.gz BUNWEOOLTYRURE-LURJTMIESA-N 0 0 208.192 1.173 50 30 BDEARN N#CC1CCN(Cc2cccnc2)CC1 ZINC000057875475 134391322 /nfs/dbraw/zinc/39/13/22/134391322.db2.gz ZUNAPJZLZHZSDO-UHFFFAOYSA-N 0 0 201.273 1.817 50 30 BDEARN COc1cc(F)c(NC(=O)CC#N)cc1F ZINC000258765586 135134171 /nfs/dbraw/zinc/13/41/71/135134171.db2.gz WKAZVKRCFOEHHX-UHFFFAOYSA-N 0 0 226.182 1.826 50 30 BDEARN CC#CCn1nnnc1CCCc1ccccc1 ZINC000080307351 135368816 /nfs/dbraw/zinc/36/88/16/135368816.db2.gz BXSOEGPSTPPYRC-UHFFFAOYSA-N 0 0 240.310 1.872 50 30 BDEARN N#CCC(=O)Nc1n[nH]c2cc(F)ccc21 ZINC000335045654 135873000 /nfs/dbraw/zinc/87/30/00/135873000.db2.gz SOVVQVXGQAIORU-UHFFFAOYSA-N 0 0 218.191 1.554 50 30 BDEARN COC(=O)C(=O)[C@@H](C#N)c1ccccc1Cl ZINC000005669509 397929465 /nfs/dbraw/zinc/92/94/65/397929465.db2.gz WFCBJNYCCHZSHP-QMMMGPOBSA-N 0 0 237.642 1.689 50 30 BDEARN CS(=O)(=O)N/N=C/c1ccc(Cl)cc1 ZINC000000431885 397914736 /nfs/dbraw/zinc/91/47/36/397914736.db2.gz XNRJXZDKZYVSRO-UXBLZVDNSA-N 0 0 232.692 1.223 50 30 BDEARN C#CCCNC(=O)OCc1ccccc1 ZINC000059705574 166144895 /nfs/dbraw/zinc/14/48/95/166144895.db2.gz ZNOHXIQXZHWLNI-UHFFFAOYSA-N 0 0 203.241 1.936 50 30 BDEARN C#CCN(C)C(=O)CCC(=O)c1ccccc1 ZINC000191060066 166155584 /nfs/dbraw/zinc/15/55/84/166155584.db2.gz KPLXTYRGURPEJF-UHFFFAOYSA-N 0 0 229.279 1.741 50 30 BDEARN C#CCCNC(=O)NCCCc1ccccc1 ZINC000070640802 166141947 /nfs/dbraw/zinc/14/19/47/166141947.db2.gz BRXCQHQVDJBHSN-UHFFFAOYSA-N 0 0 230.311 1.942 50 30 BDEARN C#CCNC(=O)COc1ccc2c(c1)CCC2 ZINC000009254107 166172930 /nfs/dbraw/zinc/17/29/30/166172930.db2.gz AMMYEDHTRJFTCW-UHFFFAOYSA-N 0 0 229.279 1.304 50 30 BDEARN C#CCNC(=O)COc1cccc(CC)c1 ZINC000045903338 166173407 /nfs/dbraw/zinc/17/34/07/166173407.db2.gz VRYQPOIGYXMCOR-UHFFFAOYSA-N 0 0 217.268 1.377 50 30 BDEARN C#CCNC(=O)N1C[C@@H](C)CCC[C@H]1C ZINC000080565708 166177384 /nfs/dbraw/zinc/17/73/84/166177384.db2.gz 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236.271 1.306 50 30 BDEARN C#C[C@H](C)OS(=O)(=O)c1ccc(C)cc1 ZINC000043794366 166218478 /nfs/dbraw/zinc/21/84/78/166218478.db2.gz XWRDBUBKBUYLQI-JTQLQIEISA-N 0 0 224.281 1.722 50 30 BDEARN C#C[C@H](C)OC(=O)c1ccc(N2CCCC2)nc1 ZINC000097141518 166218557 /nfs/dbraw/zinc/21/85/57/166218557.db2.gz PTDJXTLKXXGQPW-NSHDSACASA-N 0 0 244.294 1.860 50 30 BDEARN C(=N/N=C/c1ccncc1)\c1ccncc1 ZINC000001693219 166229806 /nfs/dbraw/zinc/22/98/06/166229806.db2.gz XLLIUDMGQNPRJS-KAVGSWPWSA-N 0 0 210.240 1.930 50 30 BDEARN C(=NNc1ncnc2[nH]cnc21)c1ccncc1 ZINC000004193089 166229882 /nfs/dbraw/zinc/22/98/82/166229882.db2.gz VSUISSQJCHNTLD-YAXRCOADSA-N 0 0 239.242 1.194 50 30 BDEARN C=CCN1C(=O)N/C(=C\c2ccc(C)o2)C1=O ZINC000033347511 166350233 /nfs/dbraw/zinc/35/02/33/166350233.db2.gz RWKSFSALKPGFKO-YFHOEESVSA-N 0 0 232.239 1.667 50 30 BDEARN C=CCNC(=O)CCC(=O)c1ccc(OC)cc1 ZINC000006947068 166363188 /nfs/dbraw/zinc/36/31/88/166363188.db2.gz HZFAPWHUEQIIKZ-UHFFFAOYSA-N 0 0 247.294 1.960 50 30 biogenic BDEARN C=CCNC(=O)C(=O)Nc1ccc(C)c(F)c1 ZINC000005251180 166363903 /nfs/dbraw/zinc/36/39/03/166363903.db2.gz KZRHRIHBQLZIEK-UHFFFAOYSA-N 0 0 236.246 1.375 50 30 BDEARN C=CCNC(=O)COc1cccc(NC(C)=O)c1 ZINC000014197348 166372430 /nfs/dbraw/zinc/37/24/30/166372430.db2.gz KBOKXUKPPLRUTG-UHFFFAOYSA-N 0 0 248.282 1.326 50 30 BDEARN C=CCNC(=O)Cn1c(=O)sc2ccccc21 ZINC000002496813 166374814 /nfs/dbraw/zinc/37/48/14/166374814.db2.gz FNJXHJNSHOLIRU-UHFFFAOYSA-N 0 0 248.307 1.365 50 30 BDEARN C=CCNC(=O)[C@@H](C)Sc1nncs1 ZINC000007816186 166384347 /nfs/dbraw/zinc/38/43/47/166384347.db2.gz NALWUOIWBXHNQL-ZCFIWIBFSA-N 0 0 229.330 1.321 50 30 BDEARN C=CCNC(=O)[C@H](C)OC(=O)c1ccc(C)nc1 ZINC000022989383 166388683 /nfs/dbraw/zinc/38/86/83/166388683.db2.gz SDQOSRGQPMLDGZ-JTQLQIEISA-N 0 0 248.282 1.238 50 30 BDEARN C=CCNC(=O)c1c[nH]c2cccc([N+](=O)[O-])c21 ZINC000095447684 166392185 /nfs/dbraw/zinc/39/21/85/166392185.db2.gz PQTVCPJJGUDOQA-UHFFFAOYSA-N 0 0 245.238 1.992 50 30 BDEARN C=CCNC(=O)c1cc2c(C)nn(C)c2nc1C 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/nfs/dbraw/zinc/30/82/41/167308241.db2.gz ONAQYNOFNFFLED-VIZOYTHASA-N 0 0 230.271 1.948 50 30 BDEARN CC(C)[C@@H](C#N)N1C(=O)c2ccccc2C1=O ZINC000071773878 167340418 /nfs/dbraw/zinc/34/04/18/167340418.db2.gz YYLQAERUNCZPKZ-LLVKDONJSA-N 0 0 228.251 1.831 50 30 BDEARN C=CCNC(=O)Nc1ccccc1CC(N)=O ZINC000045725724 411148722 /nfs/dbraw/zinc/14/87/22/411148722.db2.gz YKYRLOFGWHWGAC-UHFFFAOYSA-N 0 0 233.271 1.022 50 30 BDEARN Cc1nn(C)cc1C(=O)/C=C/c1cnn(C)c1 ZINC000048625390 411205432 /nfs/dbraw/zinc/20/54/32/411205432.db2.gz VVFVYRINJUDZHR-SNAWJCMRSA-N 0 0 230.271 1.358 50 30 BDEARN CCNC(=O)CN(CC)Cc1ccc(C#N)cc1 ZINC000015307227 170057177 /nfs/dbraw/zinc/05/71/77/170057177.db2.gz KSXOTFQYDAHANS-UHFFFAOYSA-N 0 0 245.326 1.516 50 30 BDEARN CCNC(=O)CNc1cccc(C#N)c1 ZINC000009367639 170066948 /nfs/dbraw/zinc/06/69/48/170066948.db2.gz RPOTWONPKDWZPH-UHFFFAOYSA-N 0 0 203.245 1.106 50 30 BDEARN CCNC(=S)N/N=C/c1ccc(O)cc1 ZINC000002530353 170105798 /nfs/dbraw/zinc/10/57/98/170105798.db2.gz 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BDEARN OCC#CCSc1nnc(-c2ccco2)o1 ZINC000004776381 183032327 /nfs/dbraw/zinc/03/23/27/183032327.db2.gz CJINRSFWELKBMN-UHFFFAOYSA-N 0 0 236.252 1.417 50 30 BDEARN CCCCc1nc(N)c(C#N)c(N)c1C#N ZINC000023477941 169026596 /nfs/dbraw/zinc/02/65/96/169026596.db2.gz NXGUDPFKSIARMJ-UHFFFAOYSA-N 0 0 215.260 1.332 50 30 BDEARN SCc1nc2c3ccccc3ncn2n1 ZINC000006550428 183316191 /nfs/dbraw/zinc/31/61/91/183316191.db2.gz NSLYJOXYJKCNLD-UHFFFAOYSA-N 0 0 216.269 1.707 50 30 BDEARN c1cc(OC[C@H]2CO2)ccc1OC[C@H]1CO1 ZINC000000040713 183358065 /nfs/dbraw/zinc/35/80/65/183358065.db2.gz FSYPIGPPWAJCJG-RYUDHWBXSA-N 0 0 222.240 1.242 50 30 BDEARN CCC[C@@H](C#N)NC(=O)CCCOCC ZINC000069454503 169343080 /nfs/dbraw/zinc/34/30/80/169343080.db2.gz JGUSOTNOXNEVFA-JTQLQIEISA-N 0 0 212.293 1.612 50 30 BDEARN CC(C)(C)OC(=O)N1CCO[C@@H](C#N)C1 ZINC000038530150 166650117 /nfs/dbraw/zinc/65/01/17/166650117.db2.gz GZZBGWUQUIKDNN-QMMMGPOBSA-N 0 0 212.249 1.146 50 30 BDEARN N#Cc1cc(Cn2ccnn2)ccc1F ZINC000334977891 383988971 /nfs/dbraw/zinc/98/89/71/383988971.db2.gz KFXHPCLLIPOEIP-UHFFFAOYSA-N 0 0 202.192 1.337 50 30 BDEARN Cc1nn(CC(=O)c2ccccc2)c(=N)s1 ZINC000003123305 383999229 /nfs/dbraw/zinc/99/92/29/383999229.db2.gz LXBWILANSBITTM-UHFFFAOYSA-O 0 0 234.304 1.204 50 30 BDEARN C=CCNS(=O)(=O)c1ccc(Cl)s1 ZINC000004687158 384076114 /nfs/dbraw/zinc/07/61/14/384076114.db2.gz GOGGLYNBZYSKPY-UHFFFAOYSA-N 0 0 237.733 1.866 50 30 BDEARN COC(=O)c1cc(CC#N)ccc1OC ZINC000091691845 384138057 /nfs/dbraw/zinc/13/80/57/384138057.db2.gz LBSDGRMADKXDMY-UHFFFAOYSA-N 0 0 205.213 1.548 50 30 BDEARN CCOc1ccc(NC=C2C(=O)CNC2=O)cc1 ZINC000100306316 384226942 /nfs/dbraw/zinc/22/69/42/384226942.db2.gz UIKWOKOYYNAJKJ-XFFZJAGNSA-N 0 0 246.266 1.080 50 30 BDEARN C[C@H](C#N)OC(=O)/C=C\c1ccc2c(c1)OCO2 ZINC000097656133 384251719 /nfs/dbraw/zinc/25/17/19/384251719.db2.gz XELXAHWPWSCYGD-AZVKUDOFSA-N 0 0 245.234 1.884 50 30 BDEARN O=C(C#CC1CC1)N1CCOC2(CCCCC2)C1 ZINC000408520099 384274732 /nfs/dbraw/zinc/27/47/32/384274732.db2.gz DWAUEAMNYMGZPN-UHFFFAOYSA-N 0 0 247.338 1.962 50 30 BDEARN C[C@H]1CN(c2ncncc2C#N)C[C@H](C2CC2)O1 ZINC000408522121 384284537 /nfs/dbraw/zinc/28/45/37/384284537.db2.gz DDZQCPDHBFXFBJ-JOYOIKCWSA-N 0 0 244.298 1.352 50 30 BDEARN C1O[C@]12CCC13CC[C@@]4(CO4)C21[C@]1(CO1)CC3 ZINC000101050463 384367363 /nfs/dbraw/zinc/36/73/63/384367363.db2.gz SFUDZMIFVWDHFP-DEULPLRUSA-N 0 0 234.295 1.648 50 30 BDEARN C#CCNC(=O)c1cc(-c2ccc(C)s2)n[nH]1 ZINC000032795572 384381520 /nfs/dbraw/zinc/38/15/20/384381520.db2.gz SPGWUCQBZVTYCZ-UHFFFAOYSA-N 0 0 245.307 1.810 50 30 BDEARN CC(C)(C)OC(=O)N1CCC=CC(=O)C1 ZINC000095698531 384386937 /nfs/dbraw/zinc/38/69/37/384386937.db2.gz XCBYSHPEYBCENP-UHFFFAOYSA-N 0 0 211.261 1.753 50 30 BDEARN C[N+](C)(C)CCCCCC(=O)/C=N\[O-] ZINC000015973986 384448148 /nfs/dbraw/zinc/44/81/48/384448148.db2.gz QTDJIYHWOJLBBQ-UHFFFAOYSA-O 0 0 201.290 1.282 50 30 BDEARN COC(=O)c1cc(C2CC2)nc2c(C#N)cnn21 ZINC000013645176 384536067 /nfs/dbraw/zinc/53/60/67/384536067.db2.gz MUJFRNMMRRJXIV-UHFFFAOYSA-N 0 0 242.238 1.265 50 30 BDEARN COC(=O)[C@H](C#N)c1ccc(OC)c(OC)c1 ZINC000049827093 384572803 /nfs/dbraw/zinc/57/28/03/384572803.db2.gz DUGGTIYZQSBNOY-SECBINFHSA-N 0 0 235.239 1.484 50 30 BDEARN COC(=O)C[C@@H](C#N)c1ccc(O)cc1 ZINC000098213350 384604655 /nfs/dbraw/zinc/60/46/55/384604655.db2.gz SBRXCXMQSXUVHX-VIFPVBQESA-N 0 0 205.213 1.562 50 30 BDEARN C/C(=N\O)c1ccccc1NS(C)(=O)=O ZINC000100059117 384614591 /nfs/dbraw/zinc/61/45/91/384614591.db2.gz ARYZMPLKWBJKSV-JXMROGBWSA-N 0 0 228.273 1.256 50 30 BDEARN CO/N=C/C(=CNc1ccc(C#N)cc1)[N+](=O)[O-] ZINC000100377353 384638231 /nfs/dbraw/zinc/63/82/31/384638231.db2.gz RKALRFYEAILQFD-HPIZBCMHSA-N 0 0 246.226 1.720 50 30 BDEARN N#CCN1CCO[C@@H](c2nccs2)C1 ZINC000097199759 384703809 /nfs/dbraw/zinc/70/38/09/384703809.db2.gz ABYYQYNOONTIOH-MRVPVSSYSA-N 0 0 209.274 1.040 50 30 BDEARN C=C(C)CN1CCc2ncnc(OC)c2C1 ZINC000097200415 384704107 /nfs/dbraw/zinc/70/41/07/384704107.db2.gz JYMFWYQXGLYGRG-UHFFFAOYSA-N 0 0 219.288 1.419 50 30 BDEARN Cn1nnc2cc(C#N)cc(Br)c21 ZINC000095496068 384928361 /nfs/dbraw/zinc/92/83/61/384928361.db2.gz CAFPOWQQJUJCIW-UHFFFAOYSA-N 0 0 237.060 1.602 50 30 BDEARN CC(C)(C)SCC(=O)NC1(C#N)CC1 ZINC000096414458 384936050 /nfs/dbraw/zinc/93/60/50/384936050.db2.gz FKZIZDKRHACDQD-UHFFFAOYSA-N 0 0 212.318 1.690 50 30 BDEARN CC(C)=C[C@H]1[C@H](C(=O)N=C2NCC(=O)N2)C1(C)C ZINC000058191401 384990093 /nfs/dbraw/zinc/99/00/93/384990093.db2.gz RESBPZBUARXFPS-WCBMZHEXSA-N 0 0 249.314 1.667 50 30 BDEARN C[C@@H](Cc1ccco1)NC(=O)CSCC#N ZINC000058379413 384999373 /nfs/dbraw/zinc/99/93/73/384999373.db2.gz XSHIIMKMLALOBI-VIFPVBQESA-N 0 0 238.312 1.584 50 30 BDEARN C#CCCOC(=O)/C=C\c1nccn1CC ZINC000222260000 385197194 /nfs/dbraw/zinc/19/71/94/385197194.db2.gz QBJXULMVUZGSTE-SREVYHEPSA-N 0 0 218.256 1.483 50 30 BDEARN C[C@H](CC#N)N(C)C(=O)[C@@H]1Cc2ccccc2O1 ZINC000063094017 385207698 /nfs/dbraw/zinc/20/76/98/385207698.db2.gz WQRALSHOOCPJBN-MFKMUULPSA-N 0 0 244.294 1.751 50 30 BDEARN COC(=O)c1ccc(/C=C\C(=O)OCC#N)cc1 ZINC000096503635 385239119 /nfs/dbraw/zinc/23/91/19/385239119.db2.gz HPGODQFWNBFEPQ-DAXSKMNVSA-N 0 0 245.234 1.553 50 30 BDEARN Cn1ncnc1COc1ccc(C#N)c(Cl)c1 ZINC000190260525 385464092 /nfs/dbraw/zinc/46/40/92/385464092.db2.gz HWVCNCGHGNKCBW-UHFFFAOYSA-N 0 0 248.673 1.919 50 30 BDEARN O=C(/C=C/c1ccccn1)c1cccc[n+]1[O-] ZINC000012410281 385643427 /nfs/dbraw/zinc/64/34/27/385643427.db2.gz LLWNFIMCDIXLQQ-BQYQJAHWSA-N 0 0 226.235 1.611 50 30 BDEARN Cc1nsc(NCc2ccnn2C)c1C#N ZINC000086254758 385769014 /nfs/dbraw/zinc/76/90/14/385769014.db2.gz WLPHTEZPCOSDOG-UHFFFAOYSA-N 0 0 233.300 1.669 50 30 BDEARN C[C@H](C#N)CN(C)C(=O)c1cc(F)c[nH]1 ZINC000294451130 385851299 /nfs/dbraw/zinc/85/12/99/385851299.db2.gz FWDMCXBBYOKFGV-SSDOTTSWSA-N 0 0 209.224 1.385 50 30 BDEARN CCOS(=O)(=O)c1cccc2cccnc21 ZINC000071774065 385876793 /nfs/dbraw/zinc/87/67/93/385876793.db2.gz DOUJUESPGUUHMX-UHFFFAOYSA-N 0 0 237.280 1.960 50 30 BDEARN Cc1cc(C(F)(F)F)c(C#N)c(=O)n1C ZINC000001382120 386020467 /nfs/dbraw/zinc/02/04/67/386020467.db2.gz CAQWBTOYCLQHRI-UHFFFAOYSA-N 0 0 216.162 1.584 50 30 BDEARN O=C(CCn1ccnc1)N[C@H]1CCCNC1=O ZINC000328667157 386031815 /nfs/dbraw/zinc/03/18/15/386031815.db2.gz DBIBZHGOYPGAMT-VIFPVBQESA-N 0 0 236.275 1.349 50 30 BDEARN C#CCN1CCN(c2cccc(C)c2)CC1 ZINC000041636267 533157814 /nfs/dbraw/zinc/15/78/14/533157814.db2.gz SGVGPYWJWORHPO-UHFFFAOYSA-N 0 0 214.312 1.750 50 30 BDEARN CC(=O)c1sc(N=CN(C)C)nc1C ZINC000004194815 386490728 /nfs/dbraw/zinc/49/07/28/386490728.db2.gz JQJLLTQKXZUFCI-BJMVGYQFSA-N 0 0 211.290 1.876 50 30 BDEARN O[C@@H](C#CCN1CCOCC1)c1ccccc1 ZINC000019595279 386778512 /nfs/dbraw/zinc/77/85/12/386778512.db2.gz FAIVFMWREWZJNR-AWEZNQCLSA-N 0 0 231.295 1.056 50 30 BDEARN C=CC[NH2+]Cc1cccc(OC)c1OC ZINC000003882415 386782005 /nfs/dbraw/zinc/78/20/05/386782005.db2.gz KGXMPJWROJJCMW-UHFFFAOYSA-N 0 0 207.273 1.979 50 30 BDEARN CCc1c(C(=O)NC)[nH]c(C)c1C(N)=O ZINC000330777554 386883618 /nfs/dbraw/zinc/88/36/18/386883618.db2.gz KHSCTWOKOVSWOE-UHFFFAOYSA-N 0 0 209.249 1.703 50 30 BDEARN Cc1coc(Sc2cnc(C#N)cn2)n1 ZINC000225633385 387004075 /nfs/dbraw/zinc/00/40/75/387004075.db2.gz ZMILYJLDAIRLNH-UHFFFAOYSA-N 0 0 218.241 1.796 50 30 BDEARN CN(CCC#N)C(=O)c1cnn(C(C)(C)C)c1 ZINC000075572927 387293567 /nfs/dbraw/zinc/29/35/67/387293567.db2.gz WFJOQUJIMVQFFA-UHFFFAOYSA-N 0 0 234.303 1.624 50 30 BDEARN CC/C(=N/NC(N)=S)c1ccc(O)cc1 ZINC000016512283 387293912 /nfs/dbraw/zinc/29/39/12/387293912.db2.gz KILNFGGOCKZLRM-XFXZXTDPSA-N 0 0 223.301 1.340 50 30 BDEARN Cc1cnc(CNc2ccc(C#N)nc2)o1 ZINC000192732709 387386531 /nfs/dbraw/zinc/38/65/31/387386531.db2.gz UJEMVDPLYRBCLS-UHFFFAOYSA-N 0 0 214.228 1.862 50 30 BDEARN C=CCCC(=O)N1CC[C@H](Oc2ccncn2)C1 ZINC000575606335 387392314 /nfs/dbraw/zinc/39/23/14/387392314.db2.gz NWTSYBJVGFHBLL-NSHDSACASA-N 0 0 247.298 1.423 50 30 BDEARN C=CCNc1cc(C(N)=O)ccc1OC ZINC000089104638 387528422 /nfs/dbraw/zinc/52/84/22/387528422.db2.gz QYGQZBAQHYVAQX-UHFFFAOYSA-N 0 0 206.245 1.392 50 30 BDEARN CO[C@@]1(C)C[C@@H](Nc2nccnc2C#N)C1(C)C ZINC000075064481 387710749 /nfs/dbraw/zinc/71/07/49/387710749.db2.gz ZEIYQMHJUHYISV-MFKMUULPSA-N 0 0 246.314 1.964 50 30 BDEARN CC#CCN(C)C(=O)N[C@H]1CC[C@@H](F)C1 ZINC000335575282 134937549 /nfs/dbraw/zinc/93/75/49/134937549.db2.gz UMFISEVKZBKQTB-ZJUUUORDSA-N 0 0 212.268 1.542 50 30 BDEARN N#Cc1cccc([C@H]2NC(=O)[C@H]3CCCCN32)c1 ZINC000065592490 388112765 /nfs/dbraw/zinc/11/27/65/388112765.db2.gz VCIQAEJIYHXXLY-OLZOCXBDSA-N 0 0 241.294 1.541 50 30 BDEARN CCC(=NOC)c1ccc2c(c1)CC(=O)N2C ZINC000254685691 388350540 /nfs/dbraw/zinc/35/05/40/388350540.db2.gz LMPTXDYTXGJNLJ-UHFFFAOYSA-N 0 0 232.283 1.966 50 30 BDEARN Fc1ccc(C=NN2CCOCC2)c(F)c1 ZINC000254850421 388378188 /nfs/dbraw/zinc/37/81/88/388378188.db2.gz ZXNIQULDUGIJTB-UHFFFAOYSA-N 0 0 226.226 1.631 50 30 BDEARN CSc1nn2cc([N+](=O)[O-])cnc2c1C#N ZINC000070503737 388436978 /nfs/dbraw/zinc/43/69/78/388436978.db2.gz RBMSILUMAFLYKO-UHFFFAOYSA-N 0 0 235.228 1.231 50 30 BDEARN C=C(C)CSCCCN1C(=O)CNC1=O ZINC000078991035 388742648 /nfs/dbraw/zinc/74/26/48/388742648.db2.gz JTKYQHDWRZONQV-UHFFFAOYSA-N 0 0 228.317 1.238 50 30 BDEARN CN(C[C@H]1CCOC1)c1ncccc1C#N ZINC000079017271 388742981 /nfs/dbraw/zinc/74/29/81/388742981.db2.gz VLTYHIXLLHWFGE-SNVBAGLBSA-N 0 0 217.272 1.426 50 30 BDEARN Cc1noc2nc(C)cc(C(=O)NCC#N)c12 ZINC000079333550 388746259 /nfs/dbraw/zinc/74/62/59/388746259.db2.gz DHNZNINOXDIRMO-UHFFFAOYSA-N 0 0 230.227 1.093 50 30 BDEARN Cc1n[nH]c(C)c1-c1cnc2c(C#N)cnn2c1 ZINC000426373875 388709793 /nfs/dbraw/zinc/70/97/93/388709793.db2.gz WPWSSKZWUHBBFA-UHFFFAOYSA-N 0 0 238.254 1.608 50 30 BDEARN CC(=NNC(=S)NC1CC1)c1ccco1 ZINC000254380528 388719215 /nfs/dbraw/zinc/71/92/15/388719215.db2.gz BCYXNOLDMFVCQY-UHFFFAOYSA-N 0 0 223.301 1.630 50 30 BDEARN CCc1ccccc1C(=O)N[C@@](C)(C#N)COC ZINC000095975765 388797715 /nfs/dbraw/zinc/79/77/15/388797715.db2.gz LJPXAMKNEYTXKT-AWEZNQCLSA-N 0 0 246.310 1.907 50 30 BDEARN Cc1nc(/C=C\C(=O)NCC#N)cs1 ZINC000096297158 388814082 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/nfs/dbraw/zinc/09/48/54/519094854.db2.gz IQEWGKGNIIMMON-LLVKDONJSA-N 0 0 236.319 1.537 50 30 BDEARN C=CC[C@@H](CO)NC(=O)COc1ccccc1C ZINC000241161361 519097262 /nfs/dbraw/zinc/09/72/62/519097262.db2.gz KAFMMSPRBXGRQG-LBPRGKRZSA-N 0 0 249.310 1.427 50 30 BDEARN CCOc1ccc(NN=C(C#N)C(N)=S)cc1 ZINC000000045960 521031439 /nfs/dbraw/zinc/03/14/39/521031439.db2.gz CSOXAZJJGGLOJK-XNTDXEJSSA-N 0 0 248.311 1.663 50 30 BDEARN C[C@H]1CN([C@H](C#N)c2cccc(O)c2)CCO1 ZINC000245391993 524663885 /nfs/dbraw/zinc/66/38/85/524663885.db2.gz VZVQHRHGAJVVOP-GXFFZTMASA-N 0 0 232.283 1.678 50 30 BDEARN C[C@@H](CNc1ccc(C#N)nc1)Cn1cccn1 ZINC000091453021 524755702 /nfs/dbraw/zinc/75/57/02/524755702.db2.gz QRRPTQZECTWEOL-NSHDSACASA-N 0 0 241.298 1.898 50 30 BDEARN N#CCn1c(C#N)c(C#N)nc1-c1ccncc1 ZINC000072284448 526487882 /nfs/dbraw/zinc/48/78/82/526487882.db2.gz QPUUMBCRXZGNEF-UHFFFAOYSA-N 0 0 234.222 1.212 50 30 BDEARN CC[C@@](C)(C#N)C(=O)NC1CC(F)(F)C1 ZINC000335646344 535970167 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ABZRZZNQHIUHLZ-UHFFFAOYSA-N 0 0 225.664 1.308 50 30 BDEARN N#Cc1cccnc1NCC1(n2cccn2)CC1 ZINC000952993784 644451940 /nfs/dbraw/zinc/45/19/40/644451940.db2.gz RDJCFFADHFENJP-UHFFFAOYSA-N 0 0 239.282 1.751 50 30 BDEARN C#Cc1cccc(NC(=O)OCCOC)c1 ZINC000309588915 959559598 /nfs/dbraw/zinc/55/95/98/959559598.db2.gz XWVCBZKCIRIRNY-UHFFFAOYSA-N 0 0 219.240 1.863 50 30 BDEARN CC[C@@H](C(=O)N1CCC(C#N)CC1)[N@H+](C)CC ZINC000822544878 968525375 /nfs/dbraw/zinc/52/53/75/968525375.db2.gz UIQJNHQGFHUNQW-LBPRGKRZSA-N 0 0 237.347 1.479 50 30 BDEARN CS[C@@H](C)C(=O)Nc1cccnc1C#N ZINC000952881728 974062809 /nfs/dbraw/zinc/06/28/09/974062809.db2.gz CNDCYQGSWAYORM-ZETCQYMHSA-N 0 0 221.285 1.643 50 30 BDEARN Cc1ccc(C#N)cc1NC(=O)N1CCOCC1 ZINC000058453750 187322453 /nfs/dbraw/zinc/32/24/53/187322453.db2.gz LNDXGZSCOBHHDU-UHFFFAOYSA-N 0 0 245.282 1.731 50 30 BDEARN Cc1cc(CSc2ncc(C#N)c(N)n2)on1 ZINC000008528414 178053347 /nfs/dbraw/zinc/05/33/47/178053347.db2.gz RGIBNHADUHPLQK-UHFFFAOYSA-N 0 0 247.283 1.519 50 30 BDEARN COC(OC)c1ccc(F)c(/C(N)=N/O)c1 ZINC000074941341 398210563 /nfs/dbraw/zinc/21/05/63/398210563.db2.gz UNSHVWMXZMITIT-UHFFFAOYSA-N 0 0 228.223 1.212 50 30 BDEARN Cc1ccc(-c2nnc(SCC#N)n2N)cc1 ZINC000002614803 178341599 /nfs/dbraw/zinc/34/15/99/178341599.db2.gz GSZUARPAXRQFCD-UHFFFAOYSA-N 0 0 245.311 1.583 50 30 BDEARN N#CCN(CC#N)C(=O)Cc1cccs1 ZINC000000373065 342685441 /nfs/dbraw/zinc/68/54/41/342685441.db2.gz OTBZKCOQSSYIBD-UHFFFAOYSA-N 0 0 219.269 1.166 50 30 BDEARN C=C(C)CNC(=O)N[C@H](CO)Cc1ccccc1 ZINC000153967818 398274790 /nfs/dbraw/zinc/27/47/90/398274790.db2.gz PQTVHUZGEDKCIT-ZDUSSCGKSA-N 0 0 248.326 1.465 50 30 BDEARN O=C1C=CC(=O)C(c2ccc(F)cc2)=C1 ZINC000000540207 342689717 /nfs/dbraw/zinc/68/97/17/342689717.db2.gz POJNEPOPFVPIIX-UHFFFAOYSA-N 0 0 202.184 1.917 50 30 BDEARN O=C1CSC(=S)N1/N=C/c1cccnc1 ZINC000001045210 342696112 /nfs/dbraw/zinc/69/61/12/342696112.db2.gz FZAAUTBSWARWQN-VZUCSPMQSA-N 0 0 237.309 1.276 50 30 BDEARN CC(C)(C)CC(=O)ONC(=N)c1cccnc1 ZINC000004351543 342747184 /nfs/dbraw/zinc/74/71/84/342747184.db2.gz GOURMOJARBUSFN-UHFFFAOYSA-N 0 0 235.287 1.681 50 30 BDEARN O=C(/C=C1\NC(=O)CS1)c1ccco1 ZINC000002656407 342726448 /nfs/dbraw/zinc/72/64/48/342726448.db2.gz XALRCXXRWJXPSZ-RUDMXATFSA-N 0 0 209.226 1.167 50 30 BDEARN Cc1ccc(NC(=O)C/C(N)=N/O)cc1 ZINC000003886458 342738984 /nfs/dbraw/zinc/73/89/84/342738984.db2.gz UFIVRVJPTARXGK-UHFFFAOYSA-N 0 0 207.233 1.070 50 30 BDEARN CCN(CC)S(=O)(=O)N(CC)C[C@H](C)C#N ZINC000042302098 342770057 /nfs/dbraw/zinc/77/00/57/342770057.db2.gz PGGQRPOQOKKDMC-SNVBAGLBSA-N 0 0 247.364 1.055 50 30 BDEARN C[C@@]1(CO)CSC(Nc2cccnc2)=N1 ZINC000004695439 342750608 /nfs/dbraw/zinc/75/06/08/342750608.db2.gz JPPHFWOROHJVQR-SNVBAGLBSA-N 0 0 223.301 1.157 50 30 BDEARN N#CCCC(=O)NCCc1ccccc1 ZINC000003086267 342788807 /nfs/dbraw/zinc/78/88/07/342788807.db2.gz BBWNLWURSOIFEG-UHFFFAOYSA-N 0 0 202.257 1.649 50 30 BDEARN CC#CCCOC(=O)c1ccc(C)[nH]c1=O ZINC000097376732 342791987 /nfs/dbraw/zinc/79/19/87/342791987.db2.gz 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BDEARN CSC(=S)NN=Cc1ccccc1O ZINC000254876959 398326579 /nfs/dbraw/zinc/32/65/79/398326579.db2.gz SATLYQNFXURMCO-UHFFFAOYSA-N 0 0 226.326 1.964 50 30 BDEARN C=CCS(=O)(=O)NCc1nc(C)cs1 ZINC000069491843 398330302 /nfs/dbraw/zinc/33/03/02/398330302.db2.gz SDUKSXJQPQKUDG-UHFFFAOYSA-N 0 0 232.330 1.057 50 30 BDEARN O=C1CN[C@@H](c2ccc(Cl)cc2Cl)N1O ZINC000019608499 342951802 /nfs/dbraw/zinc/95/18/02/342951802.db2.gz ZRJJLCAXBJSTKG-SECBINFHSA-N 0 0 247.081 1.813 50 30 BDEARN C#Cc1cccc(NC(=O)COCCOC)c1 ZINC000025158391 187207094 /nfs/dbraw/zinc/20/70/94/187207094.db2.gz RFQYOHHRROEFFJ-UHFFFAOYSA-N 0 0 233.267 1.269 50 30 BDEARN C#CCNC(=O)[C@H]1CCCc2ccccc21 ZINC000012881447 346916425 /nfs/dbraw/zinc/91/64/25/346916425.db2.gz VPOWGQJGRRNCMM-ZDUSSCGKSA-N 0 0 213.280 1.856 50 30 BDEARN COc1cc(/C(N)=N/O)ccc1OC(C)C ZINC000021954021 343029585 /nfs/dbraw/zinc/02/95/85/343029585.db2.gz SISBFPOHNRLMLO-UHFFFAOYSA-N 0 0 224.260 1.577 50 30 BDEARN CCc1nnc2n1CCN(CCCCC#N)C2 ZINC000072253015 343096654 /nfs/dbraw/zinc/09/66/54/343096654.db2.gz MDBCHRQYPLTQFF-UHFFFAOYSA-N 0 0 233.319 1.350 50 30 BDEARN CC#CCOc1ncccc1C(N)=S ZINC000263624862 187234273 /nfs/dbraw/zinc/23/42/73/187234273.db2.gz UTXZEIHJJZTDKP-UHFFFAOYSA-N 0 0 206.270 1.118 50 30 BDEARN C=C(Cl)CN1C[C@@H](C)O[C@@H](C(=O)OC)C1 ZINC000089496873 187243533 /nfs/dbraw/zinc/24/35/33/187243533.db2.gz NESJBLWETUPOSI-RKDXNWHRSA-N 0 0 233.695 1.001 50 30 BDEARN N#Cc1cccc(CSc2ncnc(N)n2)c1 ZINC000000164680 187244516 /nfs/dbraw/zinc/24/45/16/187244516.db2.gz DHDBVQMCGNKKNK-UHFFFAOYSA-N 0 0 243.295 1.618 50 30 BDEARN C/C(=N\N=C1/NC(=O)CS1)c1ccccc1 ZINC000004610418 187246909 /nfs/dbraw/zinc/24/69/09/187246909.db2.gz FRESUAXYVQVOGJ-MDWZMJQESA-N 0 0 233.296 1.630 50 30 BDEARN N#Cc1ccc2ncc(Br)n2c1 ZINC000003884534 187247076 /nfs/dbraw/zinc/24/70/76/187247076.db2.gz UOQHWNPVNXSDDO-UHFFFAOYSA-N 0 0 222.045 1.968 50 30 BDEARN CC1(C)Cc2ccccc2C2=CC(=O)C(=O)N21 ZINC000004008317 187247360 /nfs/dbraw/zinc/24/73/60/187247360.db2.gz OLXYPWURGPMTCH-UHFFFAOYSA-N 0 0 227.263 1.774 50 30 biogenic BDEARN CC(=O)SCC(=O)[C@@H](C#N)c1ccccn1 ZINC000009367954 187244938 /nfs/dbraw/zinc/24/49/38/187244938.db2.gz HXCUPAIVIXHJCT-VIFPVBQESA-N 0 0 234.280 1.538 50 30 BDEARN N#CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002070825 187245126 /nfs/dbraw/zinc/24/51/26/187245126.db2.gz CELDIKWDJUOOMM-UHFFFAOYSA-N 0 0 239.618 1.502 50 30 BDEARN CC(C)[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000011974801 187250889 /nfs/dbraw/zinc/25/08/89/187250889.db2.gz YMNBXYLOSIKZGL-MRVPVSSYSA-N 0 0 201.266 1.735 50 30 BDEARN N#C[C@@H]1CC(=O)N(Cc2ccc(F)cc2)C1 ZINC000011893937 187250468 /nfs/dbraw/zinc/25/04/68/187250468.db2.gz KUSGKIQECFLDNO-JTQLQIEISA-N 0 0 218.231 1.698 50 30 BDEARN CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccccc1F ZINC000018153048 187252223 /nfs/dbraw/zinc/25/22/23/187252223.db2.gz ZSQCEMNUXSMIPM-LLVKDONJSA-N 0 0 236.198 1.825 50 30 BDEARN COS(=O)(=O)c1c(C)cc(C)cc1C ZINC000039594440 343391201 /nfs/dbraw/zinc/39/12/01/343391201.db2.gz VCXKHPUXNZJDDG-UHFFFAOYSA-N 0 0 214.286 1.947 50 30 BDEARN C#CCSc1nnc(-c2ccco2)n1C ZINC000007779157 136346421 /nfs/dbraw/zinc/34/64/21/136346421.db2.gz TWBYPHHOKHJWGY-UHFFFAOYSA-N 0 0 219.269 1.800 50 30 BDEARN CC(C)(C)OC(=O)N[C@H]1CCN(CC#N)C1 ZINC000078611062 187262546 /nfs/dbraw/zinc/26/25/46/187262546.db2.gz NZYPONCURLETLB-VIFPVBQESA-N 0 0 225.292 1.109 50 30 BDEARN CC(=O)CSCC(=O)N[C@@](C)(C#N)C1CC1 ZINC000081273414 187263966 /nfs/dbraw/zinc/26/39/66/187263966.db2.gz OYIJKNAFRMJHDZ-NSHDSACASA-N 0 0 240.328 1.117 50 30 BDEARN C[C@H](O)CNC(=S)Nc1ccccc1 ZINC000013544265 343566401 /nfs/dbraw/zinc/56/64/01/343566401.db2.gz PPGYUMGMHBORBV-QMMMGPOBSA-N 0 0 210.302 1.765 50 30 BDEARN C#CC[C@@H](C)OC(=O)c1ccc(C(N)=O)cc1 ZINC000083789371 187268405 /nfs/dbraw/zinc/26/84/05/187268405.db2.gz QPNJCLVMVBRECH-SECBINFHSA-N 0 0 231.251 1.354 50 30 BDEARN COc1ccc(Cn2ccccc2=O)cc1C#N ZINC000087833465 187271896 /nfs/dbraw/zinc/27/18/96/187271896.db2.gz ITTSNCJTGUQXCU-UHFFFAOYSA-N 0 0 240.262 1.777 50 30 BDEARN COc1nc(C#N)ncc1Br ZINC000075623269 187277274 /nfs/dbraw/zinc/27/72/74/187277274.db2.gz PRVINJSTGVSAEN-UHFFFAOYSA-N 0 0 214.022 1.119 50 30 BDEARN C#CCN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000045911379 187354359 /nfs/dbraw/zinc/35/43/59/187354359.db2.gz VNJFITZTBHKPCE-UHFFFAOYSA-N 0 0 239.322 1.309 50 30 BDEARN C#CCNC(=O)CNc1nc2ccccc2s1 ZINC000050932562 187357975 /nfs/dbraw/zinc/35/79/75/187357975.db2.gz YNHQQBGSCBDILD-UHFFFAOYSA-N 0 0 245.307 1.458 50 30 BDEARN C=C(C)CN1c2ccccc2C2(OCCO2)C1=O ZINC000000062109 344131769 /nfs/dbraw/zinc/13/17/69/344131769.db2.gz DUVZYINUTLCLMG-UHFFFAOYSA-N 0 0 245.278 1.809 50 30 biogenic BDEARN C=C(C)Cn1c(C)nn(C(C)(C)C)c1=O ZINC000096499905 187288891 /nfs/dbraw/zinc/28/88/91/187288891.db2.gz PKRWPVWROPANPZ-UHFFFAOYSA-N 0 0 209.293 1.684 50 30 BDEARN N#Cc1ncn(Cc2cccnc2Cl)n1 ZINC000060802336 344268941 /nfs/dbraw/zinc/26/89/41/344268941.db2.gz OYLPJFRWDFSFEZ-UHFFFAOYSA-N 0 0 219.635 1.246 50 30 BDEARN COc1ccc(C(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143621 344439647 /nfs/dbraw/zinc/43/96/47/344439647.db2.gz SONAKZTVBQHWKE-UHFFFAOYSA-N 0 0 242.238 1.041 50 30 BDEARN CCCCNC(C)=C1C(=O)CSC1=O ZINC000103085532 344442602 /nfs/dbraw/zinc/44/26/02/344442602.db2.gz YPEYBKVSMFCVFS-CLFYSBASSA-N 0 0 213.302 1.493 50 30 BDEARN C=CCN(C#N)c1nc(NCC)nc(NCC)n1 ZINC000000270470 344670951 /nfs/dbraw/zinc/67/09/51/344670951.db2.gz GDGMNHJDFGXBOI-UHFFFAOYSA-N 0 0 247.306 1.209 50 30 BDEARN C=CC[C@@H]1CCCC[C@]12NC(=O)NC2=O ZINC000000284128 344677547 /nfs/dbraw/zinc/67/75/47/344677547.db2.gz KWWFSXZQXDGLHW-KCJUWKMLSA-N 0 0 208.261 1.331 50 30 BDEARN N#CCSc1nnc(-c2cccnc2)o1 ZINC000005008026 344897012 /nfs/dbraw/zinc/89/70/12/344897012.db2.gz RYXSXMHNDQQAEA-UHFFFAOYSA-N 0 0 218.241 1.747 50 30 BDEARN CC(C)=NNS(=O)(=O)c1ccc(C)cc1 ZINC000000040161 187301053 /nfs/dbraw/zinc/30/10/53/187301053.db2.gz XJXJLURHJAVZJI-UHFFFAOYSA-N 0 0 226.301 1.669 50 30 BDEARN C#C[C@@H](C)OC(=O)c1cnn(C(C)(C)C)c1 ZINC000096442423 166212257 /nfs/dbraw/zinc/21/22/57/166212257.db2.gz RHDQCGXLYYASIX-SECBINFHSA-N 0 0 220.272 1.817 50 30 BDEARN CC(NCc1ccccc1)=C1C(=O)O[C@@H](C)C1=O ZINC000101201737 187301550 /nfs/dbraw/zinc/30/15/50/187301550.db2.gz CHAJUISTISVZPL-JMZICWNOSA-N 0 0 245.278 1.565 50 30 BDEARN N#Cc1ccc(C=C2SC(=O)NC2=O)cc1 ZINC000001231265 187301556 /nfs/dbraw/zinc/30/15/56/187301556.db2.gz JHOXLOJNXWPOJX-WEVVVXLNSA-N 0 0 230.248 1.882 50 30 BDEARN CCN1CC(=O)N[C@H]1c1cccc(C#N)c1 ZINC000189894632 345967341 /nfs/dbraw/zinc/96/73/41/345967341.db2.gz LIJKJRNDMVZTNW-GFCCVEGCSA-N 0 0 215.256 1.009 50 30 BDEARN COC(=O)[C@H](C#N)C(=S)Nc1ccccc1 ZINC000000567999 345973073 /nfs/dbraw/zinc/97/30/73/345973073.db2.gz KLQIJVGKXHZBEA-SECBINFHSA-N 0 0 234.280 1.739 50 30 BDEARN CC#CCN1C(=O)C(=O)N(C2CCCCC2)C1=O ZINC000098013156 187363050 /nfs/dbraw/zinc/36/30/50/187363050.db2.gz MGUUDYWMAFEURD-UHFFFAOYSA-N 0 0 248.282 1.133 50 30 BDEARN C#CCNC(=O)/C=C\c1sccc1C ZINC000098053832 187362655 /nfs/dbraw/zinc/36/26/55/187362655.db2.gz AHCZNYPAGXFWSB-PLNGDYQASA-N 0 0 205.282 1.819 50 30 BDEARN C=C(NC(C)=O)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000004576884 187363509 /nfs/dbraw/zinc/36/35/09/187363509.db2.gz XIFAWEQWBWGUHX-NSHDSACASA-N 0 0 236.227 1.278 50 30 BDEARN C=C(C)C(=O)OC[C@H]1COC(C)(C)O1 ZINC000005158246 187363888 /nfs/dbraw/zinc/36/38/88/187363888.db2.gz JPFPDGRVRGETED-QMMMGPOBSA-N 0 0 200.234 1.257 50 30 BDEARN CCc1nc(=O)c(C#N)nn1-c1ccccc1 ZINC000005274202 346174092 /nfs/dbraw/zinc/17/40/92/346174092.db2.gz HUJLXESUFFHKKL-UHFFFAOYSA-N 0 0 226.239 1.062 50 30 BDEARN N#Cc1ccn(Cc2cncc(F)c2)c1 ZINC000336442662 187368691 /nfs/dbraw/zinc/36/86/91/187368691.db2.gz DOJPOWXWARWSJG-UHFFFAOYSA-N 0 0 201.204 1.942 50 30 BDEARN Cc1ccccc1-c1nc(C#N)c(NN)o1 ZINC000035672096 179236730 /nfs/dbraw/zinc/23/67/30/179236730.db2.gz ASSJZTKLUZZLFZ-UHFFFAOYSA-N 0 0 214.228 1.807 50 30 BDEARN C=CCCOc1ccc(OCC(N)=O)cc1 ZINC000096419530 166276678 /nfs/dbraw/zinc/27/66/78/166276678.db2.gz HYGOYRGBOKTJRZ-UHFFFAOYSA-N 0 0 221.256 1.506 50 30 BDEARN Cc1nc2c(C#N)cnn2c2c1CCS2 ZINC000006921903 180061091 /nfs/dbraw/zinc/06/10/91/180061091.db2.gz MJAZVWJOQANGLF-UHFFFAOYSA-N 0 0 216.269 1.558 50 30 BDEARN N#CCc1ccc(C(=O)NCC2CC2)cc1 ZINC000089783455 191021622 /nfs/dbraw/zinc/02/16/22/191021622.db2.gz OKSOXOOMHVCMCH-UHFFFAOYSA-N 0 0 214.268 1.892 50 30 BDEARN N#Cc1cccc(SCCN2CCOCC2)n1 ZINC000090069740 191023397 /nfs/dbraw/zinc/02/33/97/191023397.db2.gz CTVGYTMVGYOYNH-UHFFFAOYSA-N 0 0 249.339 1.378 50 30 BDEARN CCc1nc(Cn2cnc(C#N)n2)cs1 ZINC000027723200 350314937 /nfs/dbraw/zinc/31/49/37/350314937.db2.gz CTQGYOPHQMXSMC-UHFFFAOYSA-N 0 0 219.273 1.217 50 30 BDEARN C=CCNc1nccc(OCC2CC2)n1 ZINC000040449141 350364971 /nfs/dbraw/zinc/36/49/71/350364971.db2.gz IVCFEQHHZOIHQG-UHFFFAOYSA-N 0 0 205.261 1.863 50 30 BDEARN Cc1nn(CC#N)c(=O)n1-c1cccc(Cl)c1 ZINC000004072927 180384042 /nfs/dbraw/zinc/38/40/42/180384042.db2.gz OZAXRGOXHDMJCE-UHFFFAOYSA-N 0 0 248.673 1.519 50 30 BDEARN Cc1noc(C)c1Cn1nc(C)c(C#N)c1N ZINC000089532465 180391506 /nfs/dbraw/zinc/39/15/06/180391506.db2.gz FGMXLPSZAJPKDU-UHFFFAOYSA-N 0 0 231.259 1.299 50 30 BDEARN CCN(Cc1cnn(C)c1)c1ccc(C#N)nc1 ZINC000225593329 350515941 /nfs/dbraw/zinc/51/59/41/350515941.db2.gz APSJOMHNZWRNCZ-UHFFFAOYSA-N 0 0 241.298 1.713 50 30 BDEARN Cc1nnc(C)n1/N=C/c1cccnc1 ZINC000000228372 180399322 /nfs/dbraw/zinc/39/93/22/180399322.db2.gz MEAJVZLUSVWJEC-KPKJPENVSA-N 0 0 201.233 1.172 50 30 BDEARN Cc1onc(C#N)c1C(=O)Nc1ccccn1 ZINC000001382369 180551631 /nfs/dbraw/zinc/55/16/31/180551631.db2.gz XVSFKUDGCZZQST-UHFFFAOYSA-N 0 0 228.211 1.502 50 30 BDEARN N#Cc1c2ccccn2c(=O)[nH]c1=S ZINC000008133017 538100157 /nfs/dbraw/zinc/10/01/57/538100157.db2.gz ZBPVOKSLLMPBSN-UHFFFAOYSA-N 0 0 203.226 1.229 50 30 BDEARN CCCCCCC[C@]1(C)NC(=O)N(N)C1=O ZINC000003342828 168658304 /nfs/dbraw/zinc/65/83/04/168658304.db2.gz YWQLZWIVFVTAAY-NSHDSACASA-N 0 0 227.308 1.531 50 30 BDEARN COc1ccc(C=Nn2cnnc2)cc1 ZINC000006645784 363098748 /nfs/dbraw/zinc/09/87/48/363098748.db2.gz BNEVLLSLBKNREQ-UHFFFAOYSA-N 0 0 202.217 1.169 50 30 BDEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccs1 ZINC000006692804 187930338 /nfs/dbraw/zinc/93/03/38/187930338.db2.gz OXBRIRFGDOEMFY-SNVBAGLBSA-N 0 0 236.296 1.965 50 30 BDEARN CC(=O)CC(=O)Nc1ccccc1C#N ZINC000000547898 187925463 /nfs/dbraw/zinc/92/54/63/187925463.db2.gz DXIJVQMRMBXMRA-UHFFFAOYSA-N 0 0 202.213 1.476 50 30 BDEARN CC(=O)ON1C(C)(C)CC(=O)CC1(C)C ZINC000003671290 187927472 /nfs/dbraw/zinc/92/74/72/187927472.db2.gz XEDCSOVFHJWCRP-UHFFFAOYSA-N 0 0 213.277 1.687 50 30 BDEARN C/C(=N\O)[C@H](C)N(O)[C@H](C)/C(C)=N\O ZINC000013098322 187932598 /nfs/dbraw/zinc/93/25/98/187932598.db2.gz OMVLXJLXWQHOPU-OSXJOIFLSA-N 0 0 203.242 1.155 50 30 BDEARN N#Cc1ncn(CCc2ccc3c(c2)CCO3)n1 ZINC000088106365 187972905 /nfs/dbraw/zinc/97/29/05/187972905.db2.gz STYZVOHJMLMPHU-UHFFFAOYSA-N 0 0 240.266 1.327 50 30 BDEARN C#CC[C@@H](C)OC(=O)c1c(C)nn(C)c1C ZINC000083790041 187950323 /nfs/dbraw/zinc/95/03/23/187950323.db2.gz SDARLRFZUZEYMD-MRVPVSSYSA-N 0 0 220.272 1.606 50 30 BDEARN C=CCNC(=O)CN(C)c1ccccc1 ZINC000048613875 166366476 /nfs/dbraw/zinc/36/64/76/166366476.db2.gz DZIBTHQAGNAHCN-UHFFFAOYSA-N 0 0 204.273 1.425 50 30 BDEARN N#CCCN1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000061992896 188013923 /nfs/dbraw/zinc/01/39/23/188013923.db2.gz ACXNYGJPWCYWMB-NWDGAFQWSA-N 0 0 243.310 1.181 50 30 biogenic BDEARN C#CCN1Cc2c(OC)ccc(OC)c2[C@H](O)C1 ZINC000053146064 188046921 /nfs/dbraw/zinc/04/69/21/188046921.db2.gz IBJJFQNDIQBGJC-LLVKDONJSA-N 0 0 247.294 1.186 50 30 BDEARN Cc1nn(C(C)C)cc1CNc1n[nH]cc1C#N ZINC000331242624 188047012 /nfs/dbraw/zinc/04/70/12/188047012.db2.gz OPBFBFYQWKXWSY-UHFFFAOYSA-N 0 0 244.302 1.401 50 30 BDEARN C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](CCOC)C1 ZINC000092064845 188049659 /nfs/dbraw/zinc/04/96/59/188049659.db2.gz FPKOUCRJCOMEEB-GFCCVEGCSA-N 0 0 227.304 1.376 50 30 BDEARN C=CC[C@]1(CO)CCCN(C(=O)c2ccc[nH]2)C1 ZINC000091452546 188049953 /nfs/dbraw/zinc/04/99/53/188049953.db2.gz PHVRADUNLYENOZ-AWEZNQCLSA-N 0 0 248.326 1.806 50 30 BDEARN CC#CCn1cc(CNC(=O)OC(C)(C)C)cn1 ZINC000097144604 188050818 /nfs/dbraw/zinc/05/08/18/188050818.db2.gz JMJWOGRTHMYXHF-UHFFFAOYSA-N 0 0 249.314 1.931 50 30 BDEARN CC#CCSCCN1C(=O)NC(C)(C)C1=O ZINC000166604315 188051480 /nfs/dbraw/zinc/05/14/80/188051480.db2.gz WJRJSTOZRMIUGE-UHFFFAOYSA-N 0 0 240.328 1.073 50 30 BDEARN C=C(CO)[C@H]1Cc2c(ccc3ccc(=O)oc23)O1 ZINC000015082368 188052120 /nfs/dbraw/zinc/05/21/20/188052120.db2.gz ARAUKEDJUANTKU-GFCCVEGCSA-N 0 0 244.246 1.645 50 30 BDEARN CCN(C[C@@H](C)C#N)C(=O)c1cnnc(C)c1 ZINC000330962681 353204582 /nfs/dbraw/zinc/20/45/82/353204582.db2.gz ZADKTVYJFMZECE-VIFPVBQESA-N 0 0 232.287 1.407 50 30 BDEARN C=C[C@@]12CCC(=O)N1[C@@H](C(C)(C)C)O[C@H]2O ZINC000215637197 353475346 /nfs/dbraw/zinc/47/53/46/353475346.db2.gz DAGVYBNUTMALEB-FOGDFJRCSA-N 0 0 225.288 1.254 50 30 BDEARN Cn1ccsc1=NC(=O)C1(C#N)CCCC1 ZINC000252452798 363262008 /nfs/dbraw/zinc/26/20/08/363262008.db2.gz DRTOBFDMQSAYBJ-UHFFFAOYSA-N 0 0 235.312 1.598 50 30 BDEARN N#CC1(C#N)[C@H](C(N)=O)[C@H]1c1ccc(Cl)cc1 ZINC000000051388 181028052 /nfs/dbraw/zinc/02/80/52/181028052.db2.gz JYQNCAXINRLPRS-ZJUUUORDSA-N 0 0 245.669 1.572 50 30 BDEARN N#CCCn1nnc(-c2ccccc2F)n1 ZINC000002491713 181039860 /nfs/dbraw/zinc/03/98/60/181039860.db2.gz SNVDBFURCIFKET-UHFFFAOYSA-N 0 0 217.207 1.393 50 30 BDEARN N#CC1CCN(C(=O)COc2ccccc2)CC1 ZINC000032101667 181032673 /nfs/dbraw/zinc/03/26/73/181032673.db2.gz KYRGQFCILULPBD-UHFFFAOYSA-N 0 0 244.294 1.828 50 30 BDEARN N#CCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004056635 181033790 /nfs/dbraw/zinc/03/37/90/181033790.db2.gz FIZKBWOSZUORJF-UHFFFAOYSA-N 0 0 205.173 1.447 50 30 BDEARN N#CCC(=O)Nc1cc(-c2ccccc2)[nH]n1 ZINC000015830018 181034512 /nfs/dbraw/zinc/03/45/12/181034512.db2.gz VDWRXOLXAFWSOH-UHFFFAOYSA-N 0 0 226.239 1.929 50 30 BDEARN N#CCN(C(=O)c1ccccc1F)C1CC1 ZINC000057498986 181039715 /nfs/dbraw/zinc/03/97/15/181039715.db2.gz UDXBQQVPYOOMMD-UHFFFAOYSA-N 0 0 218.231 1.954 50 30 BDEARN N#CCN1CC[C@@H](CNc2ccccn2)C1 ZINC000097200603 181042139 /nfs/dbraw/zinc/04/21/39/181042139.db2.gz FFCMVNGUPGMTMN-NSHDSACASA-N 0 0 216.288 1.339 50 30 BDEARN N#CCc1nc(CCNc2ccccc2)no1 ZINC000003888617 181049623 /nfs/dbraw/zinc/04/96/23/181049623.db2.gz GBUREMQPPBBZJO-UHFFFAOYSA-N 0 0 228.255 1.790 50 30 BDEARN N#CCc1cccc(CN2CCCC2=O)c1 ZINC000068592273 181049036 /nfs/dbraw/zinc/04/90/36/181049036.db2.gz ZZZWCGKBIXWHNK-UHFFFAOYSA-N 0 0 214.268 1.875 50 30 BDEARN N#C[C@H](CN1CCCC1)[C@@H](O)c1ccccn1 ZINC000058159393 181064002 /nfs/dbraw/zinc/06/40/02/181064002.db2.gz OFHWHGXMMUOASM-DGCLKSJQSA-N 0 0 231.299 1.351 50 30 BDEARN N#C[C@H](N)c1cccc(Br)c1 ZINC000020176111 181064900 /nfs/dbraw/zinc/06/49/00/181064900.db2.gz ZJTSSLCMKVEGLB-QMMMGPOBSA-N 0 0 211.062 1.972 50 30 BDEARN N#Cc1c(-c2cccs2)ccn(N)c1=N ZINC000006243283 181073083 /nfs/dbraw/zinc/07/30/83/181073083.db2.gz HAGNWCHRTXRDCU-UHFFFAOYSA-N 0 0 216.269 1.282 50 30 BDEARN N#C[C@H]1C(=O)NC(C(F)(F)F)=CC12CCC2 ZINC000003095022 181067780 /nfs/dbraw/zinc/06/77/80/181067780.db2.gz KTYNWMIMCQZTEW-LURJTMIESA-N 0 0 230.189 1.872 50 30 BDEARN 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50 30 BDEARN CCCCNS(=O)(=O)c1cccc(C#N)c1 ZINC000007308672 168872862 /nfs/dbraw/zinc/87/28/62/168872862.db2.gz XARRNYQCHQJPMD-UHFFFAOYSA-N 0 0 238.312 1.637 50 30 BDEARN C#CCSCCNC(=O)N[C@H](C#C)C(C)C ZINC000225591960 259587919 /nfs/dbraw/zinc/58/79/19/259587919.db2.gz NJRCQXXEKQSUIJ-LLVKDONJSA-N 0 0 238.356 1.310 50 30 BDEARN O=[N+]([O-])c1ccc(/C=N/N2CCOCC2)cc1 ZINC000000435180 182927216 /nfs/dbraw/zinc/92/72/16/182927216.db2.gz VODPJLLJWGLMKI-FMIVXFBMSA-N 0 0 235.243 1.261 50 30 BDEARN OCCC#Cc1ccc(CN2CCOCC2)cc1 ZINC000049615615 183042174 /nfs/dbraw/zinc/04/21/74/183042174.db2.gz KODSHOLCUNRJRY-UHFFFAOYSA-N 0 0 245.322 1.253 50 30 BDEARN OC[C@H](O)CN=Nc1nc2ccccc2s1 ZINC000000064222 183142844 /nfs/dbraw/zinc/14/28/44/183142844.db2.gz NDBAENCTDXZASY-IGCGCMMHSA-N 0 0 237.284 1.047 50 30 BDEARN CCCNC(=O)COc1cccc(C#N)c1 ZINC000006607359 169231260 /nfs/dbraw/zinc/23/12/60/169231260.db2.gz ZPASNOCNYKWOBH-UHFFFAOYSA-N 0 0 218.256 1.463 50 30 BDEARN CCCNS(=O)(=O)c1ccccc1C#N ZINC000007376514 169272829 /nfs/dbraw/zinc/27/28/29/169272829.db2.gz YHMMNVIXSYSYBM-UHFFFAOYSA-N 0 0 224.285 1.247 50 30 BDEARN Cc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1 ZINC000000304825 383852688 /nfs/dbraw/zinc/85/26/88/383852688.db2.gz YFOCQIRNFSISMK-UHFFFAOYSA-N 0 0 249.295 1.033 50 30 BDEARN Cc1ccc(S(=O)(=O)N(C)CCC#N)cc1 ZINC000001555639 383905671 /nfs/dbraw/zinc/90/56/71/383905671.db2.gz GSZGTQQXLVDTLH-UHFFFAOYSA-N 0 0 238.312 1.529 50 30 BDEARN CC1(C)C(=O)NC(=O)C(C#N)[C@H]1c1ccccc1 ZINC000004751688 384079636 /nfs/dbraw/zinc/07/96/36/384079636.db2.gz AXFSGAGJHJHOBM-GHMZBOCLSA-N 0 0 242.278 1.593 50 30 BDEARN CC[C@@H](CC#N)NCc1cccc(C(N)=O)c1 ZINC000071205060 384153343 /nfs/dbraw/zinc/15/33/43/384153343.db2.gz RZWYCECGHDGWBC-LBPRGKRZSA-N 0 0 231.299 1.567 50 30 BDEARN CC(C)c1cc(N2CCC[C@@H](C#N)C2)nc(N)n1 ZINC000091754686 384143174 /nfs/dbraw/zinc/14/31/74/384143174.db2.gz MHSDMNNXGQVORM-JTQLQIEISA-N 0 0 245.330 1.922 50 30 BDEARN COCCc1ccc(OC[C@H]2CO2)cc1 ZINC000005997888 384143183 /nfs/dbraw/zinc/14/31/83/384143183.db2.gz UEOWFGJMGUIGHC-LBPRGKRZSA-N 0 0 208.257 1.653 50 30 in-vitro BDEARN N#Cc1ccc(CO)c(Br)c1 ZINC000071863603 384183474 /nfs/dbraw/zinc/18/34/74/384183474.db2.gz LMKVEJWFFPCGJC-UHFFFAOYSA-N 0 0 212.046 1.813 50 30 BDEARN C[C@@H](CO[C@H]1CCOC1)Nc1ccc(C#N)nc1 ZINC000133816908 384314600 /nfs/dbraw/zinc/31/46/00/384314600.db2.gz IHCXAKUJIUUOJO-GWCFXTLKSA-N 0 0 247.298 1.559 50 30 BDEARN N#Cc1c[nH]c(C(=O)N[C@@H]2CC[C@@H](F)C2)c1 ZINC000335454582 384291741 /nfs/dbraw/zinc/29/17/41/384291741.db2.gz ZSRQONPSPMJITQ-RKDXNWHRSA-N 0 0 221.235 1.507 50 30 BDEARN O=C(OCc1ccccc1)N1CC[C@@]2(CO2)C1 ZINC000095077819 384353826 /nfs/dbraw/zinc/35/38/26/384353826.db2.gz VCBLXRNFGAAMHH-ZDUSSCGKSA-N 0 0 233.267 1.798 50 30 BDEARN Nn1cnnc1N=NCc1ccc(Cl)cc1 ZINC000004492126 384380609 /nfs/dbraw/zinc/38/06/09/384380609.db2.gz UUOZUSPUGJRGEI-LFYBBSHMSA-N 0 0 236.666 1.091 50 30 BDEARN CN(Cc1cccc(C#N)c1)C(=O)C1CC1 ZINC000045244159 384382726 /nfs/dbraw/zinc/38/27/26/384382726.db2.gz TVIHNWZHBPCSPB-UHFFFAOYSA-N 0 0 214.268 1.927 50 30 BDEARN COC[C@@H](C)NC(=O)c1ccc(C#N)c(C)n1 ZINC000032815972 384387011 /nfs/dbraw/zinc/38/70/11/384387011.db2.gz URJKBHLQXZPGCB-MRVPVSSYSA-N 0 0 233.271 1.026 50 30 BDEARN Cc1nnnn1Cc1cc(C#N)ccc1F ZINC000097227857 384451827 /nfs/dbraw/zinc/45/18/27/384451827.db2.gz UHCCHZICVOPQOM-UHFFFAOYSA-N 0 0 217.207 1.041 50 30 BDEARN Cc1nc(NC(=O)N(C)Cc2ccco2)n[nH]1 ZINC000048087872 384477074 /nfs/dbraw/zinc/47/70/74/384477074.db2.gz FHIJAXJQFQAQST-UHFFFAOYSA-N 0 0 235.247 1.384 50 30 BDEARN C[C@H](CC#N)NC(=O)c1cnn(C(C)(C)C)c1 ZINC000097000155 384490875 /nfs/dbraw/zinc/49/08/75/384490875.db2.gz BTMNLDZPYPGXMA-SECBINFHSA-N 0 0 234.303 1.670 50 30 BDEARN O=CC(=CO)c1cccc(Br)c1 ZINC000100000532 384606623 /nfs/dbraw/zinc/60/66/23/384606623.db2.gz VTBBNWPPNCLEMB-UHFFFAOYSA-N 0 0 227.057 1.931 50 30 BDEARN O/N=C/c1cc2c(cc1Br)OCO2 ZINC000100403281 384639378 /nfs/dbraw/zinc/63/93/78/384639378.db2.gz LDVWAWRHAYQDDA-XCVCLJGOSA-N 0 0 244.044 1.986 50 30 BDEARN O/N=c1/sc2ccccc2n1CCS ZINC000100467966 384642789 /nfs/dbraw/zinc/64/27/89/384642789.db2.gz LOXRZEGJJDSLSP-MDZDMXLPSA-N 0 0 226.326 1.923 50 30 BDEARN COC(=O)C(=NNc1ccc(F)cc1)C(C)=O ZINC000100921337 384658954 /nfs/dbraw/zinc/65/89/54/384658954.db2.gz FFEIIFUMEVVHMH-UVTDQMKNSA-N 0 0 238.218 1.356 50 30 BDEARN O=Cc1c[nH]c2nccc(Br)c12 ZINC000100463577 384724617 /nfs/dbraw/zinc/72/46/17/384724617.db2.gz QJWUFFHQWVUITC-RXMQYKEDSA-N 0 0 225.045 1.843 50 30 BDEARN COC(=O)c1cc(OC)c(F)cc1C#N ZINC000071789029 384699817 /nfs/dbraw/zinc/69/98/17/384699817.db2.gz BCLPGYZAAGVJHL-UHFFFAOYSA-N 0 0 209.176 1.493 50 30 BDEARN COC(=O)c1ccc(OCC#N)c([N+](=O)[O-])c1 ZINC000026270253 384870024 /nfs/dbraw/zinc/87/00/24/384870024.db2.gz PIZYYZAJPGPCKP-UHFFFAOYSA-N 0 0 236.183 1.284 50 30 BDEARN CC1N=NC(=S)N1N=CC#Cc1ccccc1 ZINC000057291993 384934306 /nfs/dbraw/zinc/93/43/06/384934306.db2.gz USKZJNLUWSQTMO-UKTHLTGXSA-N 0 0 242.307 1.761 50 30 BDEARN Cc1c2ccccc2oc1C(=O)NCC#N ZINC000058191717 384989826 /nfs/dbraw/zinc/98/98/26/384989826.db2.gz CNDKOKXDYCAEAF-UHFFFAOYSA-N 0 0 214.224 1.995 50 30 BDEARN CC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 ZINC000085471740 385196090 /nfs/dbraw/zinc/19/60/90/385196090.db2.gz TYPIHVMEAAPKIM-UHFFFAOYSA-N 0 0 245.282 1.343 50 30 BDEARN C[C@@H](O)CN(CC#N)Cc1ccccc1 ZINC000096421163 385147595 /nfs/dbraw/zinc/14/75/95/385147595.db2.gz WCSASNPYZYKCBK-LLVKDONJSA-N 0 0 204.273 1.393 50 30 BDEARN Cc1cc(F)cc(C(=O)N2CCOC[C@H]2C#N)c1 ZINC000096449689 385172025 /nfs/dbraw/zinc/17/20/25/385172025.db2.gz IGMJBWMBPRBSHY-GFCCVEGCSA-N 0 0 248.257 1.499 50 30 BDEARN CC(=O)c1ccccc1NC=C[N+](=O)[O-] ZINC000100698489 385263230 /nfs/dbraw/zinc/26/32/30/385263230.db2.gz FQTHIFBANHTYAN-IZZDOVSWSA-N 0 0 206.201 1.868 50 30 BDEARN C=CCNc1nc(Cl)nc(N(C)C)n1 ZINC000004917684 385404352 /nfs/dbraw/zinc/40/43/52/385404352.db2.gz NEKXSUWNKQLIRQ-UHFFFAOYSA-N 0 0 213.672 1.189 50 30 BDEARN Cc1csc(C2=C(N)N(C3CC3)CC2=O)n1 ZINC000013691982 385415789 /nfs/dbraw/zinc/41/57/89/385415789.db2.gz VWHUIFKYYZFERN-UHFFFAOYSA-N 0 0 235.312 1.126 50 30 BDEARN COc1c([N+](=O)[O-])cc(CC#N)cc1[N+](=O)[O-] ZINC000169724873 385416676 /nfs/dbraw/zinc/41/66/76/385416676.db2.gz MBJXYTAJMZJBHZ-UHFFFAOYSA-N 0 0 237.171 1.578 50 30 BDEARN COc1cc(C#N)cc(Cl)c1OCC(N)=O ZINC000001002041 385712868 /nfs/dbraw/zinc/71/28/68/385712868.db2.gz JGVAJYGWYNZDID-UHFFFAOYSA-N 0 0 240.646 1.084 50 30 BDEARN C=C(C(=O)OC)[C@H](O)c1ccc(OC)cc1 ZINC000038293687 385917968 /nfs/dbraw/zinc/91/79/68/385917968.db2.gz RUCJNHNMQXTVOS-NSHDSACASA-N 0 0 222.240 1.458 50 30 BDEARN NC(=NO)c1ccc2[nH]c(-c3ccco3)nc2c1 ZINC000219037588 385918184 /nfs/dbraw/zinc/91/81/84/385918184.db2.gz BKNPJBIMJIGXBM-UHFFFAOYSA-N 0 0 242.238 1.917 50 30 BDEARN C[C@H](O)CNC(=O)N(C)c1cccc(C#N)c1 ZINC000095964309 385865841 /nfs/dbraw/zinc/86/58/41/385865841.db2.gz IHHXVMXDJPUMPT-VIFPVBQESA-N 0 0 233.271 1.085 50 30 BDEARN C[C@](O)(C#C[C@H](O)c1cccs1)C1CC1 ZINC000000200831 386605767 /nfs/dbraw/zinc/60/57/67/386605767.db2.gz MFICLTOGKFDEHB-JQWIXIFHSA-N 0 0 222.309 1.946 50 30 BDEARN CCc1nc(C#N)cc(N2CCC[C@@H]2[C@@H](C)O)n1 ZINC000585098973 386669314 /nfs/dbraw/zinc/66/93/14/386669314.db2.gz XXNPRKLBSWVUKD-MWLCHTKSSA-N 0 0 246.314 1.260 50 30 BDEARN Cc1nnc(CNC(=O)c2ccoc2)n1C ZINC000330641995 386807271 /nfs/dbraw/zinc/80/72/71/386807271.db2.gz DEVNNCMOAWFMPT-UHFFFAOYSA-N 0 0 220.232 1.221 50 30 BDEARN C=CCOc1ccc(C[C@H](N)C(=O)OC)cc1 ZINC000034361925 387119524 /nfs/dbraw/zinc/11/95/24/387119524.db2.gz JZATVIJICRYKPA-LBPRGKRZSA-N 0 0 235.283 1.294 50 30 BDEARN C=CCNc1c(N)c(=O)oc2ccccc21 ZINC000002024239 387193503 /nfs/dbraw/zinc/19/35/03/387193503.db2.gz RLDWFCMRONAARE-UHFFFAOYSA-N 0 0 216.240 1.973 50 30 BDEARN CCc1ccc(C(=O)C=CNCC(=O)OC)cc1 ZINC000006381181 387376085 /nfs/dbraw/zinc/37/60/85/387376085.db2.gz UQXGGZWJEKKMQU-CMDGGOBGSA-N 0 0 247.294 1.708 50 30 BDEARN Cc1cc(C)n(C[C@@H](C#N)CCC#N)n1 ZINC000191385199 387389040 /nfs/dbraw/zinc/38/90/40/387389040.db2.gz KIXYIIJZYOQDFH-LLVKDONJSA-N 0 0 202.261 1.944 50 30 BDEARN C=CCOC[C@@H](O)CNc1ccccc1 ZINC000001765007 387544556 /nfs/dbraw/zinc/54/45/56/387544556.db2.gz CJXSOYVNHRRWGH-LBPRGKRZSA-N 0 0 207.273 1.662 50 30 BDEARN COC(=O)C(O)=CC(=O)c1ccccc1 ZINC000101174920 387469945 /nfs/dbraw/zinc/46/99/45/387469945.db2.gz FHICHTKOKOTRTO-JXMROGBWSA-N 0 0 206.197 1.484 50 30 BDEARN C[C@@H]1ON=C(/C(=N/O)c2ccccc2)O1 ZINC000100741689 387473202 /nfs/dbraw/zinc/47/32/02/387473202.db2.gz YSMUOSSHRWSSSL-MCTJWZARSA-N 0 0 206.201 1.571 50 30 biogenic BDEARN CCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004750788 322813538 /nfs/dbraw/zinc/81/35/38/322813538.db2.gz ONBOQRNOMHHDFB-XNWCZRBMSA-N 0 0 224.176 1.921 50 30 in-vitro BDEARN C=CCSc1nnnn1C[C@H]1CCCO1 ZINC000065501292 388021564 /nfs/dbraw/zinc/02/15/64/388021564.db2.gz GLOOIOIXIRNMRG-MRVPVSSYSA-N 0 0 226.305 1.130 50 30 BDEARN CN(Cc1ccccn1)c1ccc(C#N)cn1 ZINC000036778381 388260871 /nfs/dbraw/zinc/26/08/71/388260871.db2.gz VONNBJYITZFDCD-UHFFFAOYSA-N 0 0 224.267 1.985 50 30 BDEARN N#Cc1ncn(CCCC(=O)c2cccs2)n1 ZINC000014143856 388224201 /nfs/dbraw/zinc/22/42/01/388224201.db2.gz HNEASKFCUYFXED-UHFFFAOYSA-N 0 0 246.295 1.874 50 30 BDEARN CC[C@H](CO)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000028498996 388346326 /nfs/dbraw/zinc/34/63/26/388346326.db2.gz LLAHIRRTUMYMSJ-SECBINFHSA-N 0 0 235.243 1.649 50 30 BDEARN CC[C@@]1(C)NC(=O)N(N=Cc2ccc(C)o2)C1=O ZINC000254739798 388355171 /nfs/dbraw/zinc/35/51/71/388355171.db2.gz BGMNXTWJVLWFHO-GFCCVEGCSA-N 0 0 249.270 1.642 50 30 BDEARN C#C[C@@H](C)NS(=O)(=O)c1ccc(C)cc1F ZINC000193522687 388366000 /nfs/dbraw/zinc/36/60/00/388366000.db2.gz IKOMVQQGRJXFOD-SECBINFHSA-N 0 0 241.287 1.434 50 30 BDEARN C=C(C)CSCC(=O)NC1CCOCC1 ZINC000089914069 388372540 /nfs/dbraw/zinc/37/25/40/388372540.db2.gz DJCJJMFZIGWFCZ-UHFFFAOYSA-N 0 0 229.345 1.591 50 30 BDEARN CNC(=S)NN=Cc1ccc(F)cc1F ZINC000254880201 388387686 /nfs/dbraw/zinc/38/76/86/388387686.db2.gz WHLWTTBECNSAIP-UHFFFAOYSA-N 0 0 229.255 1.393 50 30 BDEARN 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/nfs/dbraw/zinc/90/39/80/182903980.db2.gz ABRHGSTXPVUNBK-UHFFFAOYSA-N 0 0 240.202 1.954 50 30 BDEARN OCCC#CCCCO[C@@H]1CCCCO1 ZINC000001721993 183041385 /nfs/dbraw/zinc/04/13/85/183041385.db2.gz CPWNZODBINBEET-LBPRGKRZSA-N 0 0 212.289 1.696 50 30 BDEARN OCC#CCSc1nnc(-c2cccnc2)o1 ZINC000008715430 183032462 /nfs/dbraw/zinc/03/24/62/183032462.db2.gz QLNCOOMAQVAPIS-UHFFFAOYSA-N 0 0 247.279 1.219 50 30 BDEARN OCC#Cc1cc(Cl)cnc1Cl ZINC000077011182 183032791 /nfs/dbraw/zinc/03/27/91/183032791.db2.gz UTFQNFFTTHFMIO-UHFFFAOYSA-N 0 0 202.040 1.732 50 30 BDEARN OC[C@@H](O)CN=Nc1nc2ccccc2s1 ZINC000000064217 183111442 /nfs/dbraw/zinc/11/14/42/183111442.db2.gz NDBAENCTDXZASY-AUEGDVLESA-N 0 0 237.284 1.047 50 30 BDEARN O[C@H](C#CCN1CCOCC1)c1cccs1 ZINC000019812290 183218170 /nfs/dbraw/zinc/21/81/70/183218170.db2.gz QLCHVUPCWCCRBV-LLVKDONJSA-N 0 0 237.324 1.117 50 30 BDEARN C[C@]12OC(=O)C[C@@H]1C1=C(CC(C)(C)CC1=O)O2 ZINC000000086435 383823463 /nfs/dbraw/zinc/82/34/63/383823463.db2.gz OHLRVNRTMOJUKQ-UHLUBPPHSA-N 0 0 236.267 1.939 50 30 biogenic BDEARN N#CCC(=O)NCc1cccc(Cl)c1 ZINC000000258115 383847056 /nfs/dbraw/zinc/84/70/56/383847056.db2.gz BSFAHGRCRCEWMR-UHFFFAOYSA-N 0 0 208.648 1.870 50 30 BDEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccco1 ZINC000000130846 383831350 /nfs/dbraw/zinc/83/13/50/383831350.db2.gz ZWQNITYESMEHDO-RIYZIHGNSA-N 0 0 240.218 1.910 50 30 BDEARN CC(C)(C)C(=O)NCCNc1cc(C#N)ccn1 ZINC000283727469 383915373 /nfs/dbraw/zinc/91/53/73/383915373.db2.gz HFDBOHIRXFSMGP-UHFFFAOYSA-N 0 0 246.314 1.527 50 30 BDEARN C[C@@H]1SC(NN=Cc2ccccc2O)=NC1=O ZINC000002570789 383978354 /nfs/dbraw/zinc/97/83/54/383978354.db2.gz ZOZGHZDWFKIFMA-NYYVKIQXSA-N 0 0 249.295 1.334 50 30 BDEARN CCCCNC(N)=NC(=O)c1ccccc1 ZINC000071784933 384003828 /nfs/dbraw/zinc/00/38/28/384003828.db2.gz KHAVDGWUKZDWMT-UHFFFAOYSA-N 0 0 219.288 1.531 50 30 BDEARN C[C@@H](NCC#N)c1cn(-c2ccccc2)nn1 ZINC000097374676 384178959 /nfs/dbraw/zinc/17/89/59/384178959.db2.gz XIEQZIHJPDXOSW-SNVBAGLBSA-N 0 0 227.271 1.441 50 30 BDEARN N#CCSCCCn1nc2ccccn2c1=O ZINC000097376718 384181985 /nfs/dbraw/zinc/18/19/85/384181985.db2.gz YJAPLMAPJXIVPN-UHFFFAOYSA-N 0 0 248.311 1.143 50 30 BDEARN Cn1ncnc1SCc1cccc(C#N)c1 ZINC000097375916 384182122 /nfs/dbraw/zinc/18/21/22/384182122.db2.gz GJIDPQDEHRVYLN-UHFFFAOYSA-N 0 0 230.296 1.979 50 30 BDEARN CC1(C)C=C([C@@H](C#N)C(=O)[O-])CC(C)(C)[NH2+]1 ZINC000072434051 384223797 /nfs/dbraw/zinc/22/37/97/384223797.db2.gz NDQXANDJTKESOQ-SECBINFHSA-N 0 0 222.288 1.688 50 30 BDEARN C[C@H]1CN(c2ccnc(C#N)n2)C[C@@H](C2CC2)O1 ZINC000408522618 384286598 /nfs/dbraw/zinc/28/65/98/384286598.db2.gz KPRTWHOMFBLPJZ-ONGXEEELSA-N 0 0 244.298 1.352 50 30 BDEARN COC(=O)C(C(C)=O)=C(N)c1ccccc1 ZINC000100240557 384297176 /nfs/dbraw/zinc/29/71/76/384297176.db2.gz MTRBCTXNPRAODY-ZHACJKMWSA-N 0 0 219.240 1.118 50 30 BDEARN COC[C@@H](C)NC(=O)Nc1ccc(C#N)cc1 ZINC000032779394 384377855 /nfs/dbraw/zinc/37/78/55/384377855.db2.gz BKHFWDIHNPPTMG-SECBINFHSA-N 0 0 233.271 1.715 50 30 BDEARN CS[C@H]1c2cc(C#N)ccc2NC1=O ZINC000096085704 384434554 /nfs/dbraw/zinc/43/45/54/384434554.db2.gz FJUDHSLBVBUTSZ-VIFPVBQESA-N 0 0 204.254 1.914 50 30 BDEARN CC(C)(C)C(=O)/C=C(/N)c1ccccn1 ZINC000096431509 384459109 /nfs/dbraw/zinc/45/91/09/384459109.db2.gz OLTRVMIVQDZHCG-CMDGGOBGSA-N 0 0 204.273 1.996 50 30 BDEARN N#C[C@H]1COCCN1C(=O)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000247713117 384490007 /nfs/dbraw/zinc/49/00/07/384490007.db2.gz LGWJBMGGSJVWDB-NNYUYHANSA-N 0 0 234.299 1.174 50 30 BDEARN Cc1ccc(O)c([C@@H]2COC[C@@H]3O[C@@]32C)c1 ZINC000097957518 384578795 /nfs/dbraw/zinc/57/87/95/384578795.db2.gz YVRRCVDIHIGGJV-WCFLWFBJSA-N 0 0 220.268 1.972 50 30 BDEARN c1ccc([C@H]2OC[C@H]3OC[C@@H]4O[C@@H]4[C@@H]3O2)cc1 ZINC000022056742 384726921 /nfs/dbraw/zinc/72/69/21/384726921.db2.gz BYKNJRIVJRIKQC-FHUSYTEZSA-N 0 0 234.251 1.267 50 30 in-vitro BDEARN C[C@H](CCO)Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097145344 384703569 /nfs/dbraw/zinc/70/35/69/384703569.db2.gz DFHNJELCRFZGSH-MRVPVSSYSA-N 0 0 235.243 1.649 50 30 BDEARN Cc1cc(C(F)(F)F)[n-]c(=O)c1C#N ZINC000012357583 385042773 /nfs/dbraw/zinc/04/27/73/385042773.db2.gz KJPCSAVVWNUZOG-UHFFFAOYSA-N 0 0 202.135 1.986 50 30 BDEARN CN(CC#N)CCCNC(=O)OC(C)(C)C ZINC000096412978 385127243 /nfs/dbraw/zinc/12/72/43/385127243.db2.gz TVXAZAJHGDFZDR-UHFFFAOYSA-N 0 0 227.308 1.357 50 30 BDEARN N#Cc1ccc(SCCOCCO)c(F)c1 ZINC000096424948 385164556 /nfs/dbraw/zinc/16/45/56/385164556.db2.gz ZUUVCFUYRNLIIT-UHFFFAOYSA-N 0 0 241.287 1.798 50 30 BDEARN O=C(C1=COCC1)C(F)(F)Br ZINC000032628529 385175678 /nfs/dbraw/zinc/17/56/78/385175678.db2.gz UDLVKGRNMLFELF-UHFFFAOYSA-N 0 0 227.004 1.847 50 30 BDEARN O=C1CCCC(=O)C1=CNCc1cccnc1 ZINC000100724085 385268921 /nfs/dbraw/zinc/26/89/21/385268921.db2.gz BYSHOTQLMDRAEC-UHFFFAOYSA-N 0 0 230.267 1.377 50 30 BDEARN CN(C[C@@H]1CCCOC1)c1ccc(C#N)nc1 ZINC000149412975 385555436 /nfs/dbraw/zinc/55/54/36/385555436.db2.gz SUEVHZJUJGDHRI-NSHDSACASA-N 0 0 231.299 1.816 50 30 BDEARN C=CCNS(=O)(=O)c1ccccc1Cl ZINC000010109327 385592148 /nfs/dbraw/zinc/59/21/48/385592148.db2.gz ZDDJQWLVVAAGOC-UHFFFAOYSA-N 0 0 231.704 1.804 50 30 BDEARN C=CCNC(=S)NN=C1CCc2ccccc21 ZINC000254794725 385695370 /nfs/dbraw/zinc/69/53/70/385695370.db2.gz JTGPPICOYPXMBO-UHFFFAOYSA-N 0 0 245.351 1.987 50 30 BDEARN Cn1nc(C(F)(F)F)c(C#N)c1Cl ZINC000001387990 386009346 /nfs/dbraw/zinc/00/93/46/386009346.db2.gz KVYPAFVQFQYTKD-UHFFFAOYSA-N 0 0 209.558 1.964 50 30 BDEARN C#CCNc1ncnc2c1cnn2C(C)(C)C ZINC000159503752 386578940 /nfs/dbraw/zinc/57/89/40/386578940.db2.gz OXRIAJKJXOEXLQ-UHFFFAOYSA-N 0 0 229.287 1.626 50 30 BDEARN C=CCS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000004704602 386785369 /nfs/dbraw/zinc/78/53/69/386785369.db2.gz HEDYFYUPVPWUJF-UHFFFAOYSA-N 0 0 227.241 1.555 50 30 BDEARN C#CCNC(=O)/C=C/c1ccc(C)s1 ZINC000032521685 386935752 /nfs/dbraw/zinc/93/57/52/386935752.db2.gz MZIFEUWASFKCHK-VOTSOKGWSA-N 0 0 205.282 1.819 50 30 BDEARN Cn1nccc1CNC(=O)c1cccc(C#N)c1 ZINC000047457036 386985156 /nfs/dbraw/zinc/98/51/56/386985156.db2.gz PTNFZTHPQRTLQM-UHFFFAOYSA-N 0 0 240.266 1.222 50 30 BDEARN C#CCNC(=O)c1cc(-c2ccccc2)n[nH]1 ZINC000012544593 387035188 /nfs/dbraw/zinc/03/51/88/387035188.db2.gz NXPTZHPQIDCDMI-UHFFFAOYSA-N 0 0 225.251 1.440 50 30 BDEARN Cc1ccc(C2=NOC(=N\O)/C2=N/O)cc1 ZINC000100100485 387071214 /nfs/dbraw/zinc/07/12/14/387071214.db2.gz BJPYKGWBGQNDLW-IXIPZQGVSA-N 0 0 219.200 1.347 50 30 BDEARN CS(=O)(=O)O[C@H]1CC2CC(C2)CCC1=O ZINC000043198751 387274608 /nfs/dbraw/zinc/27/46/08/387274608.db2.gz SXTMMYHCPLACLT-KTOWXAHTSA-N 0 0 232.301 1.110 50 30 BDEARN C[C@H](C#N)OC(=O)C[C@@H]1CSCCS1 ZINC000089368638 387298656 /nfs/dbraw/zinc/29/86/56/387298656.db2.gz DFZAVDAGXKLJAR-HTQZYQBOSA-N 0 0 231.342 1.680 50 30 BDEARN C[C@H](C#N)OC(=O)C[C@H]1CSCCS1 ZINC000089368644 387298699 /nfs/dbraw/zinc/29/86/99/387298699.db2.gz DFZAVDAGXKLJAR-SFYZADRCSA-N 0 0 231.342 1.680 50 30 BDEARN O=C(C=C1NC(=S)NC1=O)c1ccccc1 ZINC000102876834 387356087 /nfs/dbraw/zinc/35/60/87/387356087.db2.gz QLNIMUCVCREYKZ-SOFGYWHQSA-N 0 0 232.264 1.169 50 30 BDEARN CC(C)(C)[C@@H](C#N)NC(=O)C1=CCCCO1 ZINC000085439108 387453952 /nfs/dbraw/zinc/45/39/52/387453952.db2.gz VTGMOJMBEGPBEP-SNVBAGLBSA-N 0 0 222.288 1.735 50 30 BDEARN C=C1CCCN(c2nccc(N(C)C)n2)C1 ZINC000575606130 387392923 /nfs/dbraw/zinc/39/29/23/387392923.db2.gz BYVSDMUBISABHN-UHFFFAOYSA-N 0 0 218.304 1.699 50 30 BDEARN C=C(C)CN1C(=O)[C@@H]2CC(C)=CC[C@@H]2C1=O ZINC000100704588 387473783 /nfs/dbraw/zinc/47/37/83/387473783.db2.gz ODEWQPHHSQBWEC-WDEREUQCSA-N 0 0 219.284 1.904 50 30 BDEARN CCC#CCN1CCn2nc([C@H](C)O)cc2C1 ZINC000217743124 387815863 /nfs/dbraw/zinc/81/58/63/387815863.db2.gz DTHAJAYRFCMOCP-NSHDSACASA-N 0 0 233.315 1.165 50 30 BDEARN CO[C@H]1CCc2c(C#N)c(N)sc2C1 ZINC000238357575 387913596 /nfs/dbraw/zinc/91/35/96/387913596.db2.gz QHJAFTPWGIVJEJ-LURJTMIESA-N 0 0 208.286 1.706 50 30 BDEARN CN(CC#N)C(=O)c1cnc2ccccc2n1 ZINC000065516731 388074611 /nfs/dbraw/zinc/07/46/11/388074611.db2.gz GROAVXQWIKOIJE-UHFFFAOYSA-N 0 0 226.239 1.225 50 30 BDEARN C=CCOC(=O)CCNC(=O)C1CCC1 ZINC000071853919 388121428 /nfs/dbraw/zinc/12/14/28/388121428.db2.gz IQZCRQFGFKHAAN-UHFFFAOYSA-N 0 0 211.261 1.022 50 30 BDEARN CC[C@H](C)NC(=O)CSc1ncccc1C#N ZINC000007051707 388254124 /nfs/dbraw/zinc/25/41/24/388254124.db2.gz KACCTGPWYUZPTF-VIFPVBQESA-N 0 0 249.339 1.960 50 30 BDEARN C#CCN(C)S(=O)(=O)c1cccc(F)c1C ZINC000192946022 388245473 /nfs/dbraw/zinc/24/54/73/388245473.db2.gz GZTGPQRXTWAKQQ-UHFFFAOYSA-N 0 0 241.287 1.388 50 30 BDEARN CCNC(=S)NN=Cc1c(F)cccc1F ZINC000254630140 388347732 /nfs/dbraw/zinc/34/77/32/388347732.db2.gz AWQBYZPHKZQAIY-UHFFFAOYSA-N 0 0 243.282 1.783 50 30 BDEARN CCNC(=S)NN=C(C)c1ccco1 ZINC000254737942 388355402 /nfs/dbraw/zinc/35/54/02/388355402.db2.gz YMFKMLILBXQDRK-UHFFFAOYSA-N 0 0 211.290 1.488 50 30 BDEARN N#CCCCn1cnc(C2CCC2)cc1=O ZINC000089701743 388362198 /nfs/dbraw/zinc/36/21/98/388362198.db2.gz CYHOELWYSOMJBM-UHFFFAOYSA-N 0 0 217.272 1.815 50 30 BDEARN CC(C)n1ccc(C(=O)OC[C@@H](C)C#N)n1 ZINC000089894089 388371440 /nfs/dbraw/zinc/37/14/40/388371440.db2.gz OSFQXOPRPVACMM-VIFPVBQESA-N 0 0 221.260 1.780 50 30 BDEARN CC(=NN1CCN(C)CC1)c1ccccn1 ZINC000606347486 388389491 /nfs/dbraw/zinc/38/94/91/388389491.db2.gz FNBVZIFYEDAWMH-UHFFFAOYSA-N 0 0 218.304 1.053 50 30 BDEARN CC[C@H](CO)NC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000003984893 388390026 /nfs/dbraw/zinc/39/00/26/388390026.db2.gz DTEXUFBRQZUASL-XYBLSWDMSA-N 0 0 237.343 1.866 50 30 biogenic BDEARN O=C(Cc1nc2ccccc2[nH]c1=O)C1CC1 ZINC000008686913 388407176 /nfs/dbraw/zinc/40/71/76/388407176.db2.gz DSJXYIGXWPGXQJ-XFFZJAGNSA-N 0 0 228.251 1.914 50 30 BDEARN Cc1ccc(NC(=O)CN(C)CCC#N)nc1 ZINC000069016012 388412055 /nfs/dbraw/zinc/41/20/55/388412055.db2.gz GAAZNTCSQRBWAB-UHFFFAOYSA-N 0 0 232.287 1.174 50 30 BDEARN Cc1nc(C(=O)NC(C)(C)C)ccc1C#N ZINC000040505931 388419088 /nfs/dbraw/zinc/41/90/88/388419088.db2.gz MLVFCDTUTWESJL-UHFFFAOYSA-N 0 0 217.272 1.790 50 30 BDEARN C#CCCCS(=O)(=O)Nc1ccc(C)nc1 ZINC000253431563 388593234 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OQAKYHCGYGLHAZ-LLVKDONJSA-N 0 0 207.229 1.423 50 30 BDEARN N#CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000000153541 187244368 /nfs/dbraw/zinc/24/43/68/187244368.db2.gz HAQGVGPNKGGSMK-UHFFFAOYSA-N 0 0 215.661 1.637 50 30 BDEARN CC(=O)O[C@@H]1CC[C@H]2O[C@H]2CC[C@@H]1OC(C)=O ZINC000004656275 187247277 /nfs/dbraw/zinc/24/72/77/187247277.db2.gz DDOPOVHQTMCWBV-BKUVIOGVSA-N 0 0 242.271 1.191 50 30 BDEARN CC(C)=NNS(=O)(=O)c1ccccc1 ZINC000004822350 187247736 /nfs/dbraw/zinc/24/77/36/187247736.db2.gz MSPAYODQDXWYNX-UHFFFAOYSA-N 0 0 212.274 1.361 50 30 BDEARN C/C(Cc1c[nH]c2ccccc12)=N\NC(N)=S ZINC000004946028 187248016 /nfs/dbraw/zinc/24/80/16/187248016.db2.gz QUVIOTRZCDNMFN-OVCLIPMQSA-N 0 0 246.339 1.920 50 30 BDEARN N#CCCNC(=O)CSc1ccccc1F ZINC000006402154 187249024 /nfs/dbraw/zinc/24/90/24/187249024.db2.gz VBVFWOCLJMOESJ-UHFFFAOYSA-N 0 0 238.287 1.948 50 30 BDEARN N#CCSc1nnc(-n2cccc2)s1 ZINC000002150993 187245226 /nfs/dbraw/zinc/24/52/26/187245226.db2.gz NTPLRLFXBKNZGJ-UHFFFAOYSA-N 0 0 222.298 1.944 50 30 BDEARN N#CCCn1cnc2c1nc[nH]c2=S ZINC000002327904 187245385 /nfs/dbraw/zinc/24/53/85/187245385.db2.gz PMERKZFUHYVPRN-UHFFFAOYSA-N 0 0 205.246 1.403 50 30 BDEARN C/C(CCS(=O)(=O)c1ccccc1)=N/O ZINC000013545037 187251196 /nfs/dbraw/zinc/25/11/96/187251196.db2.gz HCPYXACPFYDPJC-LUAWRHEFSA-N 0 0 227.285 1.701 50 30 BDEARN C=C[C@H](C)OC(=O)c1cc(C)[nH]c(=O)c1 ZINC000187600758 187249959 /nfs/dbraw/zinc/24/99/59/187249959.db2.gz APMAOEOZTFRNPQ-QMMMGPOBSA-N 0 0 207.229 1.827 50 30 BDEARN N#CCNC(=O)c1cn2cc(Cl)ccc2n1 ZINC000012323975 187250185 /nfs/dbraw/zinc/25/01/85/187250185.db2.gz VQGPYLUUAKPVAV-UHFFFAOYSA-N 0 0 234.646 1.241 50 30 BDEARN Cc1c(Cl)cccc1NC(=O)C/C(N)=N/O ZINC000012372462 187250389 /nfs/dbraw/zinc/25/03/89/187250389.db2.gz ZRVFCOUQOFLUGN-UHFFFAOYSA-N 0 0 241.678 1.723 50 30 BDEARN COc1ccc(C(=O)N(C)CCC#N)cc1 ZINC000019833664 187253072 /nfs/dbraw/zinc/25/30/72/187253072.db2.gz YTPYDTRTJXSVJO-UHFFFAOYSA-N 0 0 218.256 1.681 50 30 BDEARN CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C#N ZINC000039326146 343389092 /nfs/dbraw/zinc/38/90/92/343389092.db2.gz QAKRZINKSNCLEV-SFYZADRCSA-N 0 0 214.240 1.857 50 30 BDEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCC[C@@H]1CO ZINC000042434701 187265726 /nfs/dbraw/zinc/26/57/26/187265726.db2.gz ZGADOCUZOPCKGV-LLVKDONJSA-N 0 0 247.254 1.428 50 30 BDEARN Cc1cc(N2C[C@@H](F)[C@@H](F)C2)c(C#N)cn1 ZINC000335093147 343927362 /nfs/dbraw/zinc/92/73/62/343927362.db2.gz HSWQBAGCJJPFRG-AOOOYVTPSA-N 0 0 223.226 1.758 50 30 BDEARN C#CCN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1 ZINC000053146059 187358426 /nfs/dbraw/zinc/35/84/26/187358426.db2.gz IBJJFQNDIQBGJC-NSHDSACASA-N 0 0 247.294 1.186 50 30 BDEARN CC(C)(O)C#C[C@H](O)c1ccc(F)cc1 ZINC000000052492 344101346 /nfs/dbraw/zinc/10/13/46/344101346.db2.gz MAVDLEIBAXDPQJ-NSHDSACASA-N 0 0 208.232 1.633 50 30 BDEARN N#CCOC(=O)CCNc1ccccc1[N+](=O)[O-] ZINC000011310707 344165235 /nfs/dbraw/zinc/16/52/35/344165235.db2.gz NAHHQICLKZNVGH-UHFFFAOYSA-N 0 0 249.226 1.464 50 30 BDEARN C=C(Cl)Cn1c(C)nn(C(C)(C)C)c1=O ZINC000097371769 187289597 /nfs/dbraw/zinc/28/95/97/187289597.db2.gz BSDCHZWNJMRAOR-UHFFFAOYSA-N 0 0 229.711 1.861 50 30 BDEARN Cc1cc(C)n(C[C@@H]2CCCO2)c(=O)c1C#N ZINC000004770763 344206387 /nfs/dbraw/zinc/20/63/87/344206387.db2.gz FMXMKURBRCYSSR-NSHDSACASA-N 0 0 232.283 1.516 50 30 BDEARN Cc1ccc(S(=O)(=O)OC[C@@H](C)CO)cc1 ZINC000095626740 344354610 /nfs/dbraw/zinc/35/46/10/344354610.db2.gz SGJMAKSWAXRDRT-JTQLQIEISA-N 0 0 244.312 1.329 50 30 BDEARN O=C1C=C(N2CCOCC2)C(=O)c2ccccc21 ZINC000000096270 344363534 /nfs/dbraw/zinc/36/35/34/344363534.db2.gz VEHBXPMGNIAHNU-UHFFFAOYSA-N 0 0 243.262 1.282 50 30 BDEARN N#CC1(CNC(=O)CCc2ccncc2)CCC1 ZINC000600843195 344381810 /nfs/dbraw/zinc/38/18/10/344381810.db2.gz ZXTZDOUEDFFLPD-UHFFFAOYSA-N 0 0 243.310 1.824 50 30 BDEARN C/C(=N\O)[C@@H](C)N(O)[C@@H](C)/C(C)=N\O ZINC000100840560 187290938 /nfs/dbraw/zinc/29/09/38/187290938.db2.gz OMVLXJLXWQHOPU-SAGCYZKHSA-N 0 0 203.242 1.155 50 30 BDEARN CC/C=C\CCn1c(N)nc(C#N)c1C#N ZINC000381588345 344524632 /nfs/dbraw/zinc/52/46/32/344524632.db2.gz CKUVBYFCAPSIOM-ARJAWSKDSA-N 0 0 215.260 1.395 50 30 BDEARN N#CC1CCN(C(=O)C[C@H]2CCCO2)CC1 ZINC000110483138 344557260 /nfs/dbraw/zinc/55/72/60/344557260.db2.gz IHIYFFWIPLTYBC-LLVKDONJSA-N 0 0 222.288 1.318 50 30 BDEARN C=C(C)Cn1nc(CC)c(CC)c(C#N)c1=O ZINC000071893984 187359387 /nfs/dbraw/zinc/35/93/87/187359387.db2.gz LRYOYGKQFRZAEE-UHFFFAOYSA-N 0 0 231.299 1.816 50 30 BDEARN N#Cc1ccc(/C=C2/SC(=N)NC2=O)cc1 ZINC000004953558 344856930 /nfs/dbraw/zinc/85/69/30/344856930.db2.gz GYWNZSRCRSOTJB-WEVVVXLNSA-N 0 0 229.264 1.697 50 30 BDEARN Cc1ccc(O)c(/C=N/n2cnnc2)c1 ZINC000018192179 178784197 /nfs/dbraw/zinc/78/41/97/178784197.db2.gz KZGOBSYMXOIYOL-WLRTZDKTSA-N 0 0 202.217 1.174 50 30 BDEARN N#CCc1ccc(C(F)(F)F)nc1N ZINC000238624117 345094561 /nfs/dbraw/zinc/09/45/61/345094561.db2.gz PJKBZUDTSLXJDQ-UHFFFAOYSA-N 0 0 201.151 1.749 50 30 BDEARN Cc1ccc(S(=O)(=O)OC[C@H]2CCO2)cc1 ZINC000016083108 178827346 /nfs/dbraw/zinc/82/73/46/178827346.db2.gz UYSILSHSVRRBST-SNVBAGLBSA-N 0 0 242.296 1.489 50 30 BDEARN N#CCc1cc(C(F)(F)F)cnc1N ZINC000238678483 345107540 /nfs/dbraw/zinc/10/75/40/345107540.db2.gz POMSFOCSEIYGGB-UHFFFAOYSA-N 0 0 201.151 1.749 50 30 BDEARN CC(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000002645016 187302135 /nfs/dbraw/zinc/30/21/35/187302135.db2.gz GWBLORFLRMNHDC-UHFFFAOYSA-N 0 0 218.212 1.060 50 30 BDEARN C=C[C@H](C)NC(=O)N1CCC[C@@H](OC)C1 ZINC000094039823 345668945 /nfs/dbraw/zinc/66/89/45/345668945.db2.gz MYLMKSCVCKKFPB-VHSXEESVSA-N 0 0 212.293 1.381 50 30 BDEARN CCOc1ccccc1/C=N\n1cnnc1 ZINC000000229033 345792630 /nfs/dbraw/zinc/79/26/30/345792630.db2.gz DEUZMPBTXVDQHS-AUWJEWJLSA-N 0 0 216.244 1.559 50 30 BDEARN C#C[C@H](C)OC(=O)c1cccc(C(=O)NC)c1 ZINC000096442462 166218444 /nfs/dbraw/zinc/21/84/44/166218444.db2.gz QGXFOZBMVMKBEL-VIFPVBQESA-N 0 0 231.251 1.225 50 30 BDEARN N#CCC(=O)N1CCC[C@H](C(F)(F)F)C1 ZINC000088421635 345944101 /nfs/dbraw/zinc/94/41/01/345944101.db2.gz OJNBTRWYFQEUHU-ZETCQYMHSA-N 0 0 220.194 1.701 50 30 BDEARN C#CC[C@@H](C(=O)OC)c1ccc(C(=O)OC)cc1 ZINC000066352307 187362620 /nfs/dbraw/zinc/36/26/20/187362620.db2.gz WPUHVBXXNXFUJZ-GFCCVEGCSA-N 0 0 246.262 1.753 50 30 BDEARN C=C1C[C@H](C(=O)OCC)[C@@H](C(=O)OCC)C1 ZINC000002168439 187364767 /nfs/dbraw/zinc/36/47/67/187364767.db2.gz VRFHDEASKDWEHW-UWVGGRQHSA-N 0 0 226.272 1.695 50 30 biogenic BDEARN C=CCCCCCN1CCOC[C@H]1C#N ZINC000193431681 346165303 /nfs/dbraw/zinc/16/53/03/346165303.db2.gz QKVQIVKWURSDOQ-GFCCVEGCSA-N 0 0 208.305 1.957 50 30 BDEARN Cc1cccc(C(=O)N(CC#N)CC#N)c1C ZINC000071799119 179006102 /nfs/dbraw/zinc/00/61/02/179006102.db2.gz XTAXIKBMKHUTNN-UHFFFAOYSA-N 0 0 227.267 1.793 50 30 BDEARN Cc1nn(CC#N)c(=O)n1-c1c(C)cccc1C ZINC000004088886 179029515 /nfs/dbraw/zinc/02/95/15/179029515.db2.gz PMOQTQNZCJUPMO-UHFFFAOYSA-N 0 0 242.282 1.483 50 30 BDEARN Cc1ccc2oc(=O)n(CCC#N)c2c1 ZINC000004332794 346600687 /nfs/dbraw/zinc/60/06/87/346600687.db2.gz SMEIRMJGFOAEEX-UHFFFAOYSA-N 0 0 202.213 1.817 50 30 BDEARN CC#CCCOC(=O)c1cn(C(C)(C)C)nn1 ZINC000195580167 347642473 /nfs/dbraw/zinc/64/24/73/347642473.db2.gz CQOSFGJJDGCFPV-UHFFFAOYSA-N 0 0 235.287 1.603 50 30 BDEARN CNC(=S)N1CCc2ccccc2C1 ZINC000008830271 190978469 /nfs/dbraw/zinc/97/84/69/190978469.db2.gz JVKOZUOEFQVOMI-UHFFFAOYSA-N 0 0 206.314 1.960 50 30 BDEARN CC(C)CNC(=O)C(=O)Nc1ccccc1C#N ZINC000005184052 349277555 /nfs/dbraw/zinc/27/75/55/349277555.db2.gz IDFXYXMUTZYVJJ-UHFFFAOYSA-N 0 0 245.282 1.269 50 30 BDEARN Cc1nc(CN(CC#N)C2CC2)cs1 ZINC000076723000 179950739 /nfs/dbraw/zinc/95/07/39/179950739.db2.gz VAQRMXHRKXNNGM-UHFFFAOYSA-N 0 0 207.302 1.940 50 30 BDEARN Cc1nc(NCCCO)c(C#N)c2c1CCCC2 ZINC000020589549 180016922 /nfs/dbraw/zinc/01/69/22/180016922.db2.gz ARCPYTMOHNHRFY-UHFFFAOYSA-N 0 0 245.326 1.935 50 30 BDEARN Cc1nc(NC[C@H](C)O)c(C#N)c2c1CCCC2 ZINC000020588871 180019485 /nfs/dbraw/zinc/01/94/85/180019485.db2.gz COGKJRSWCAZEIE-VIFPVBQESA-N 0 0 245.326 1.933 50 30 BDEARN N#CC1CN(c2cc(C3CC3)ncn2)C1 ZINC000390830699 350129579 /nfs/dbraw/zinc/12/95/79/350129579.db2.gz MRWIHCUSSLMHAZ-UHFFFAOYSA-N 0 0 200.245 1.314 50 30 BDEARN N#Cc1cnc(Cl)nc1NCC(F)(F)F ZINC000091294588 191025553 /nfs/dbraw/zinc/02/55/53/191025553.db2.gz CTKRVIHFYPWMFX-UHFFFAOYSA-N 0 0 236.584 1.976 50 30 BDEARN CC(NCc1ccccc1)=C1C(=O)O[C@@H](C)C1=O ZINC000100319893 191063089 /nfs/dbraw/zinc/06/30/89/191063089.db2.gz CHAJUISTISVZPL-LZAIMSLLSA-N 0 0 245.278 1.565 50 30 BDEARN Cc1nn(-c2ccc(N)cc2)c(N)c1C#N ZINC000095494831 180328783 /nfs/dbraw/zinc/32/87/83/180328783.db2.gz SXRYFUOIGCZPAO-UHFFFAOYSA-N 0 0 213.244 1.217 50 30 BDEARN Cc1nnc(N2CCCC2)c(C#N)c1C ZINC000012980260 180424063 /nfs/dbraw/zinc/42/40/63/180424063.db2.gz BOLLQARCQLCJEC-UHFFFAOYSA-N 0 0 202.261 1.565 50 30 BDEARN CCCCCCC[C@]1(C)NC(=O)NC1=O ZINC000001652261 168658226 /nfs/dbraw/zinc/65/82/26/168658226.db2.gz YKUGAPPICXMOIM-NSHDSACASA-N 0 0 212.293 1.945 50 30 BDEARN CC1(C#N)CN(c2ncnc3[nH]ccc32)C1 ZINC000280923048 351865795 /nfs/dbraw/zinc/86/57/95/351865795.db2.gz IKQAUACIHCKKCQ-UHFFFAOYSA-N 0 0 213.244 1.308 50 30 BDEARN Fc1cccc(Cl)c1/C=N/n1cnnc1 ZINC000003909602 352402299 /nfs/dbraw/zinc/40/22/99/352402299.db2.gz FGEGMQUHJSYFEC-LNKIKWGQSA-N 0 0 224.626 1.953 50 30 BDEARN C#C[C@@H](C)OC(=O)c1cccc2c[nH]nc21 ZINC000078046531 187911132 /nfs/dbraw/zinc/91/11/32/187911132.db2.gz NYJUMVLUHVCTRP-MRVPVSSYSA-N 0 0 214.224 1.741 50 30 BDEARN C#CCNC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O ZINC000012916089 187932323 /nfs/dbraw/zinc/93/23/23/187932323.db2.gz HZMDQUDQQPKLAL-ZACCUICWSA-N 0 0 219.284 1.131 50 30 BDEARN O=c1[nH]ncc(NN=Cc2ccncc2)c1Cl ZINC000095663263 187974174 /nfs/dbraw/zinc/97/41/74/187974174.db2.gz JUXNYQBOUPTYRJ-ACAGNQJTSA-N 0 0 249.661 1.264 50 30 BDEARN C=C1CCN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000039039909 188007513 /nfs/dbraw/zinc/00/75/13/188007513.db2.gz IMRNHROGUGVTAI-SECBINFHSA-N 0 0 213.277 1.544 50 30 BDEARN C#C[C@@H](C)OC(=O)c1ccc(OC)cc1 ZINC000034455433 188012356 /nfs/dbraw/zinc/01/23/56/188012356.db2.gz MCMBSSVQGJIJFQ-SECBINFHSA-N 0 0 204.225 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ZINC000015554348 188052542 /nfs/dbraw/zinc/05/25/42/188052542.db2.gz PVMLZZZKAJYKMO-UHFFFAOYSA-N 0 0 223.235 1.710 50 30 BDEARN Cc1ccc(CC/C=N/NC(N)=S)o1 ZINC000004194400 353512273 /nfs/dbraw/zinc/51/22/73/353512273.db2.gz CWEGVQCSGCOJRX-IZZDOVSWSA-N 0 0 211.290 1.340 50 30 BDEARN N#CC(=NNc1ccc([N+](=O)[O-])cc1)C(N)=S ZINC000013136453 181024809 /nfs/dbraw/zinc/02/48/09/181024809.db2.gz NBVIEWBYTDFLHB-MDWZMJQESA-N 0 0 249.255 1.172 50 30 BDEARN N#CC(=NNc1ccc(Cl)cc1)C(N)=S ZINC000013113973 181025265 /nfs/dbraw/zinc/02/52/65/181025265.db2.gz RBXSHTPRUGKWLA-RIYZIHGNSA-N 0 0 238.703 1.918 50 30 BDEARN Cc1ccc(NN=C(C#N)C(N)=S)cc1C ZINC000252461207 363275773 /nfs/dbraw/zinc/27/57/73/363275773.db2.gz LGNUZGQUAFZFKS-UHFFFAOYSA-N 0 0 232.312 1.881 50 30 BDEARN N#CCCn1ncnc1-c1cccc(C#N)c1 ZINC000095404044 181039578 /nfs/dbraw/zinc/03/95/78/181039578.db2.gz LOFABQCQLGOEBX-UHFFFAOYSA-N 0 0 223.239 1.730 50 30 BDEARN N#CCN1CCC(OC[C@@H]2CCCCO2)CC1 ZINC000084544099 181041193 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CS(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000000453506 383869134 /nfs/dbraw/zinc/86/91/34/383869134.db2.gz IABBFZUIRINZBY-UHFFFAOYSA-N 0 0 210.258 1.124 50 30 BDEARN Cc1ccc(S(=O)(=O)CC#N)c(F)c1 ZINC000067172792 383911674 /nfs/dbraw/zinc/91/16/74/383911674.db2.gz JTTHSGWSIZDRHR-UHFFFAOYSA-N 0 0 213.233 1.431 50 30 BDEARN C[N+](C)(C)[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001678615 383921172 /nfs/dbraw/zinc/92/11/72/383921172.db2.gz AOHCBEAZXHZMOR-CYBMUJFWSA-O 0 0 247.318 1.870 50 30 biogenic,in-vitro BDEARN CCCCCCCC[S@](=O)CCC(N)=O ZINC000100246043 384002582 /nfs/dbraw/zinc/00/25/82/384002582.db2.gz SRQJRNJELZQTQM-OAHLLOKOSA-N 0 0 233.377 1.971 50 30 BDEARN Cc1ccc(OCCC(=O)N(C)CC#N)cc1 ZINC000069775903 384063300 /nfs/dbraw/zinc/06/33/00/384063300.db2.gz DUSLGALIIBQPGH-UHFFFAOYSA-N 0 0 232.283 1.746 50 30 BDEARN COC(=O)/C(=C/c1ccccc1[N+](=O)[O-])C(C)=O ZINC000004954930 384091344 /nfs/dbraw/zinc/09/13/44/384091344.db2.gz APKKCRAKPMSAEI-JXMROGBWSA-N 0 0 249.222 1.740 50 30 BDEARN CC1(C)C(=O)NC(=O)C(C#N)[C@@H]1c1ccccc1 ZINC000004751686 384079475 /nfs/dbraw/zinc/07/94/75/384079475.db2.gz AXFSGAGJHJHOBM-QWRGUYRKSA-N 0 0 242.278 1.593 50 30 BDEARN COC(=O)c1cc2cc(/C=N/N(C)C)oc2n1C ZINC000005669986 384124163 /nfs/dbraw/zinc/12/41/63/384124163.db2.gz CEAFDXCNBRWHJD-NTUHNPAUSA-N 0 0 249.270 1.453 50 30 BDEARN C=C(Cl)Cn1c(C(=O)OCC)csc1=O ZINC000128071361 384139818 /nfs/dbraw/zinc/13/98/18/384139818.db2.gz DTGSFIJWJAGRIK-UHFFFAOYSA-N 0 0 247.703 1.839 50 30 BDEARN COC(=O)C(C#N)=NNc1ccc(F)cc1 ZINC000012404061 384320403 /nfs/dbraw/zinc/32/04/03/384320403.db2.gz GQRPWYYOWWUFRA-ZROIWOOFSA-N 0 0 221.191 1.290 50 30 BDEARN Cc1nc(C(=O)Nc2ccccn2)ccc1C#N ZINC000032818070 384388194 /nfs/dbraw/zinc/38/81/94/384388194.db2.gz CTBXTAOLRQFHQO-UHFFFAOYSA-N 0 0 238.250 1.909 50 30 BDEARN Cc1nc(C(=O)Nc2cccnc2)ccc1C#N ZINC000032816506 384388339 /nfs/dbraw/zinc/38/83/39/384388339.db2.gz ORQHSMLUXXQSNE-UHFFFAOYSA-N 0 0 238.250 1.909 50 30 BDEARN FC(F)(F)C(F)(F)COC[C@H]1CO1 ZINC000016082650 384450502 /nfs/dbraw/zinc/45/05/02/384450502.db2.gz ABTNQISXTOWQTC-BYPYZUCNSA-N 0 0 206.110 1.599 50 30 BDEARN CN(C)C[C@@H](C#N)[C@@H](O)c1ccccc1 ZINC000020283221 384610060 /nfs/dbraw/zinc/61/00/60/384610060.db2.gz WCZVTQMRUOZDCR-NEPJUHHUSA-N 0 0 204.273 1.421 50 30 BDEARN COC[C@H](C)NC=C1C(=O)CC(C)(C)CC1=O ZINC000100443682 384641306 /nfs/dbraw/zinc/64/13/06/384641306.db2.gz LGOOPCQPDVEBEK-VIFPVBQESA-N 0 0 239.315 1.453 50 30 BDEARN CC(Nc1cc(C)[nH]n1)=C1CCOC1=O ZINC000100919853 384658541 /nfs/dbraw/zinc/65/85/41/384658541.db2.gz JAPVQIZRYDYWMZ-XAPLUZPNSA-N 0 0 207.233 1.374 50 30 BDEARN CN(C)C=C1C(=O)CC(c2ccco2)CC1=O ZINC000022126639 384736225 /nfs/dbraw/zinc/73/62/25/384736225.db2.gz VUVAWQZXTDKUEM-UHFFFAOYSA-N 0 0 233.267 1.741 50 30 BDEARN CC(C)(C)OC(=O)N1C[C@H]2[C@H](C#N)[C@H]2C1 ZINC000103528550 384779992 /nfs/dbraw/zinc/77/99/92/384779992.db2.gz NQLPDUDIPJLXMZ-PSVAKVPMSA-N 0 0 208.261 1.623 50 30 BDEARN N#CCSCCCSc1c[nH]nn1 ZINC000084334781 384758499 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BDEARN C=C1CCN(C(=O)COC(F)F)CC1 ZINC000334449179 386086102 /nfs/dbraw/zinc/08/61/02/386086102.db2.gz JPCPFGWCSFZXAP-UHFFFAOYSA-N 0 0 205.204 1.404 50 30 BDEARN CC[C@]1(C)NC(=O)N(N=Cc2ccccc2)C1=O ZINC000263631394 386313092 /nfs/dbraw/zinc/31/30/92/386313092.db2.gz FBQFDGYGQPRGOV-ZDUSSCGKSA-N 0 0 245.282 1.741 50 30 BDEARN C=CCOc1ccc(C(=O)Nc2nc[nH]n2)cc1 ZINC000013152759 386446051 /nfs/dbraw/zinc/44/60/51/386446051.db2.gz KJDXNWBNELPEAI-UHFFFAOYSA-N 0 0 244.254 1.622 50 30 BDEARN C#CCNC(=O)NCc1ccc(F)c(Cl)c1 ZINC000101624078 533172173 /nfs/dbraw/zinc/17/21/73/533172173.db2.gz PKLRDNKQNUSBIA-UHFFFAOYSA-N 0 0 240.665 1.912 50 30 BDEARN C=CCOCC[C@H](NN)c1ccccc1 ZINC000019169324 386649484 /nfs/dbraw/zinc/64/94/84/386649484.db2.gz LHOHZFYSCZAQSY-LBPRGKRZSA-N 0 0 206.289 1.784 50 30 BDEARN C#CCNC(=O)c1cc(OC)cc(OC)c1 ZINC000018230978 386762934 /nfs/dbraw/zinc/76/29/34/386762934.db2.gz NYDMYRYKRDNEQH-UHFFFAOYSA-N 0 0 219.240 1.067 50 30 BDEARN C=CCOc1ccc(C(=O)Nn2cnnc2)cc1 ZINC000004841937 386787955 /nfs/dbraw/zinc/78/79/55/386787955.db2.gz FTJVXWPSQQCIDR-UHFFFAOYSA-N 0 0 244.254 1.227 50 30 BDEARN CC(=O)C[C@H](C)NC(=O)c1ccn(C)c1 ZINC000330588357 386803172 /nfs/dbraw/zinc/80/31/72/386803172.db2.gz YPKCWFIVDAOPJI-QMMMGPOBSA-N 0 0 208.261 1.697 50 30 BDEARN C=CCOC(=O)Cn1c(=O)oc2ccccc21 ZINC000005495013 386810604 /nfs/dbraw/zinc/81/06/04/386810604.db2.gz OBMPCBAACKNLQR-UHFFFAOYSA-N 0 0 233.223 1.324 50 30 BDEARN Cc1nnc(N)n1/N=C/c1ccccc1 ZINC000015922159 386894361 /nfs/dbraw/zinc/89/43/61/386894361.db2.gz HTDXQSOFRPDBAQ-KPKJPENVSA-N 0 0 201.233 1.051 50 30 BDEARN C[C@H](CO)Nc1nc(C(F)(F)F)ccc1C#N ZINC000075139822 387003625 /nfs/dbraw/zinc/00/36/25/387003625.db2.gz BWTRTZGTXFBRLK-ZCFIWIBFSA-N 0 0 245.204 1.765 50 30 BDEARN C=C1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1 ZINC000034733662 387126451 /nfs/dbraw/zinc/12/64/51/387126451.db2.gz CEEDNDKFZGTXOZ-VIFPVBQESA-N 0 0 241.287 1.725 50 30 in-vitro BDEARN O=C(C#Cc1ccc2c(c1)OCO2)N1CCCC1 ZINC000089800330 387185935 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CC(NCc1ccccc1)=C1C(=O)O[C@H](C)C1=O ZINC000101201735 187472800 /nfs/dbraw/zinc/47/28/00/187472800.db2.gz CHAJUISTISVZPL-WJEYQPDNSA-N 0 0 245.278 1.565 50 30 BDEARN CC[C@]1(C)NOC(=O)c2ccccc2N1 ZINC000001016478 350978893 /nfs/dbraw/zinc/97/88/93/350978893.db2.gz ZXJIDNGKWHTEFI-NSHDSACASA-N 0 0 206.245 1.900 50 30 BDEARN Cc1sc2ncn(CCC#N)c(=O)c2c1C ZINC000005319322 180558889 /nfs/dbraw/zinc/55/88/89/180558889.db2.gz FYKPMNDYOIQYGO-UHFFFAOYSA-N 0 0 233.296 1.989 50 30 BDEARN C=CCc1cc(CNC=O)cc(OC)c1O ZINC000038534324 187492050 /nfs/dbraw/zinc/49/20/50/187492050.db2.gz RPDAGHKJDYNWMP-UHFFFAOYSA-N 0 0 221.256 1.375 50 30 BDEARN C#C[C@@H](C)OC(=O)c1cc(OC)ccc1[N+](=O)[O-] ZINC000096442433 187501628 /nfs/dbraw/zinc/50/16/28/187501628.db2.gz NKVVCTXJXQOHGQ-MRVPVSSYSA-N 0 0 249.222 1.782 50 30 BDEARN Cn1ccc(C#CC(=O)c2ccccc2)n1 ZINC000000752134 187538187 /nfs/dbraw/zinc/53/81/87/187538187.db2.gz UARGEMSQFSJZLG-UHFFFAOYSA-N 0 0 210.236 1.655 50 30 BDEARN C=CCN1CC(=O)C(c2ccccc2)=C1N ZINC000003181508 166353537 /nfs/dbraw/zinc/35/35/37/166353537.db2.gz NCPSJTPXVYMGFO-UHFFFAOYSA-N 0 0 214.268 1.385 50 30 BDEARN CCc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000032012677 352730968 /nfs/dbraw/zinc/73/09/68/352730968.db2.gz RQFIFEYCDWLYSF-UHFFFAOYSA-N 0 0 212.256 1.889 50 30 BDEARN CC#CCn1nnc(-c2cccs2)n1 ZINC000078941092 538105683 /nfs/dbraw/zinc/10/56/83/538105683.db2.gz BBIUEJCKVYUCNG-UHFFFAOYSA-N 0 0 204.258 1.425 50 30 BDEARN O=C1c2ccccc2C(=O)N1[C@@H]1CC/C(=N/O)C1 ZINC000306303536 353002949 /nfs/dbraw/zinc/00/29/49/353002949.db2.gz AXDDETXWXIGFAP-ZJTXEKFPSA-N 0 0 244.250 1.665 50 30 BDEARN C#CCNC(=O)c1cc(C)nc2ccccc21 ZINC000022761795 188059446 /nfs/dbraw/zinc/05/94/46/188059446.db2.gz ANSBGODOVRPZTJ-UHFFFAOYSA-N 0 0 224.263 1.906 50 30 BDEARN C#CCNC(=O)NCCCOc1cccc(C)c1 ZINC000029325135 188059712 /nfs/dbraw/zinc/05/97/12/188059712.db2.gz DFQPSNRNFKCOMA-UHFFFAOYSA-N 0 0 246.310 1.696 50 30 BDEARN N#C[C@@H]1C(=O)NC(C(F)(F)F)=CC12CCC2 ZINC000003095021 188100813 /nfs/dbraw/zinc/10/08/13/188100813.db2.gz 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242.470 1.862 50 30 BDEARN N#CCSc1nnc2[nH]c3ccccc3n21 ZINC000017946122 188106739 /nfs/dbraw/zinc/10/67/39/188106739.db2.gz FPZKLQYBNTWPNY-UHFFFAOYSA-N 0 0 229.268 1.826 50 30 BDEARN N#Cc1ccc(/C=C2\SC(=N)NC2=O)cc1 ZINC000016400275 188107085 /nfs/dbraw/zinc/10/70/85/188107085.db2.gz GYWNZSRCRSOTJB-UITAMQMPSA-N 0 0 229.264 1.697 50 30 BDEARN CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1 ZINC000019479667 188108002 /nfs/dbraw/zinc/10/80/02/188108002.db2.gz DEPMPMINILDFAF-UHFFFAOYSA-N 0 0 243.310 1.222 50 30 BDEARN N#Cc1cnn(-c2ccc(Cl)cn2)c1N ZINC000029753726 188110194 /nfs/dbraw/zinc/11/01/94/188110194.db2.gz OIUCWWOAZXGYDL-UHFFFAOYSA-N 0 0 219.635 1.375 50 30 BDEARN N#Cc1cccc(C2N=NC(=S)O2)c1 ZINC000026513603 188110405 /nfs/dbraw/zinc/11/04/05/188110405.db2.gz WGDXWQZBXRKGBU-UHFFFAOYSA-N 0 0 203.226 1.897 50 30 BDEARN COc1cc(Br)cnc1C#N ZINC000035270366 188111468 /nfs/dbraw/zinc/11/14/68/188111468.db2.gz WIRVBLLSXJUOHZ-UHFFFAOYSA-N 0 0 213.034 1.724 50 30 BDEARN C=C(Br)CNC(C)(C)C(=O)OC ZINC000071910859 188113827 /nfs/dbraw/zinc/11/38/27/188113827.db2.gz SGCGVRYUCPHRPK-UHFFFAOYSA-N 0 0 236.109 1.436 50 30 BDEARN CC(=O)CSCC(=O)N[C@](C)(C#N)C1CC1 ZINC000081273415 188118824 /nfs/dbraw/zinc/11/88/24/188118824.db2.gz OYIJKNAFRMJHDZ-LLVKDONJSA-N 0 0 240.328 1.117 50 30 BDEARN N#CCCOCCSc1ncnc2[nH]cnc21 ZINC000095097909 188145146 /nfs/dbraw/zinc/14/51/46/188145146.db2.gz CFBSGBZFIVVWMP-UHFFFAOYSA-N 0 0 249.299 1.375 50 30 BDEARN Cc1ccccc1OCCn1cnc(C#N)n1 ZINC000044894809 188123375 /nfs/dbraw/zinc/12/33/75/188123375.db2.gz VEIPWCGSDNZXDD-UHFFFAOYSA-N 0 0 228.255 1.537 50 30 BDEARN CC(=O)CCCn1nc(C)c(C)c(C#N)c1=O ZINC000049493172 188124213 /nfs/dbraw/zinc/12/42/13/188124213.db2.gz IROVTTQPOILKAG-UHFFFAOYSA-N 0 0 233.271 1.101 50 30 BDEARN N#Cc1cccc([C@@H]2NC(=O)[C@@H]3CCCCN23)c1 ZINC000065592492 188129614 /nfs/dbraw/zinc/12/96/14/188129614.db2.gz VCIQAEJIYHXXLY-QWHCGFSZSA-N 0 0 241.294 1.541 50 30 BDEARN N#CCCN(CCC1CCCCC1)CC(N)=O ZINC000069590340 188131009 /nfs/dbraw/zinc/13/10/09/188131009.db2.gz JFMYVZXEMUAHLL-UHFFFAOYSA-N 0 0 237.347 1.658 50 30 BDEARN CC(C)(C)OC(=O)N[C@H]1C=CC[C@H]1C=O ZINC000072481757 188132131 /nfs/dbraw/zinc/13/21/31/188132131.db2.gz DFWCPSQTLJYIBQ-IUCAKERBSA-N 0 0 211.261 1.655 50 30 BDEARN N#CCOc1ccc(Cl)cc1C(N)=O ZINC000007022504 188157661 /nfs/dbraw/zinc/15/76/61/188157661.db2.gz XKZJRSGFBCUUEU-UHFFFAOYSA-N 0 0 210.620 1.341 50 30 BDEARN CC(=O)C1=C(O)C(=O)O[C@H]1c1ccccc1 ZINC000000486210 188158725 /nfs/dbraw/zinc/15/87/25/188158725.db2.gz NAONGLJFJCQBGM-NSHDSACASA-N 0 0 218.208 1.686 50 30 biogenic BDEARN COCc1ccc(C(=O)NC2(C#N)CCCC2)o1 ZINC000096995285 188149050 /nfs/dbraw/zinc/14/90/50/188149050.db2.gz NVWVGBLQRZWTRD-UHFFFAOYSA-N 0 0 248.282 1.992 50 30 BDEARN C=C(C)C(=O)OCCNC(=O)OC(C)(C)C ZINC000038327522 188178426 /nfs/dbraw/zinc/17/84/26/188178426.db2.gz HZWCSJMONGVKJV-UHFFFAOYSA-N 0 0 229.276 1.630 50 30 BDEARN N#Cc1cccc(SCCn2cncn2)c1 ZINC000096467343 188188251 /nfs/dbraw/zinc/18/82/51/188188251.db2.gz 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CC#CCn1cc(CCO)c(C(F)(F)F)n1 ZINC000097144667 188223470 /nfs/dbraw/zinc/22/34/70/188223470.db2.gz LHWMRFYJDCVXTM-UHFFFAOYSA-N 0 0 232.205 1.460 50 30 BDEARN C=C(C)CNC(=O)[C@@H]1C[C@H]1C(=O)NCC(=C)C ZINC000192583500 188223554 /nfs/dbraw/zinc/22/35/54/188223554.db2.gz MITWJMSRHUZJSM-GHMZBOCLSA-N 0 0 236.315 1.007 50 30 BDEARN C=CC[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O ZINC000095616686 188224276 /nfs/dbraw/zinc/22/42/76/188224276.db2.gz FMKOLWIQHDLUPE-SECBINFHSA-N 0 0 225.288 1.999 50 30 BDEARN C=C(C)C(=O)OCn1ncc2ccccc2c1=O ZINC000000536816 188224901 /nfs/dbraw/zinc/22/49/01/188224901.db2.gz ZQINKTVMBMCEHW-UHFFFAOYSA-N 0 0 244.250 1.473 50 30 BDEARN Cn1cc(C#N)c(NC(=O)C[C@@H]2CC[C@@H]3C[C@@H]32)n1 ZINC000333904552 188228150 /nfs/dbraw/zinc/22/81/50/188228150.db2.gz ULDVSDWJVJJXTR-YWVKMMECSA-N 0 0 244.298 1.666 50 30 BDEARN C=CCn1c(=O)[nH]nc1SC1CCC1 ZINC000292349282 353711687 /nfs/dbraw/zinc/71/16/87/353711687.db2.gz DYMFQCUZGDBTID-UHFFFAOYSA-N 0 0 211.290 1.402 50 30 BDEARN Fc1ccccc1OCC#CCN1CCOCC1 ZINC000016624230 181013947 /nfs/dbraw/zinc/01/39/47/181013947.db2.gz VIFLUCJXNMUYBQ-UHFFFAOYSA-N 0 0 249.285 1.540 50 30 BDEARN N#CC(=NNc1ccccc1[N+](=O)[O-])C(N)=S ZINC000012559775 181024736 /nfs/dbraw/zinc/02/47/36/181024736.db2.gz JQQOOMBCCJYPAQ-QPEQYQDCSA-N 0 0 249.255 1.172 50 30 BDEARN N#CCN(C(=O)c1ccccc1)C1CC1 ZINC000057490692 181039775 /nfs/dbraw/zinc/03/97/75/181039775.db2.gz XVNQZEUSOZMWDC-UHFFFAOYSA-N 0 0 200.241 1.815 50 30 BDEARN N#CCN(CC#N)C(=O)CSc1ccccc1 ZINC000000302794 181039899 /nfs/dbraw/zinc/03/98/99/181039899.db2.gz RALYXMDYEVCHAM-UHFFFAOYSA-N 0 0 245.307 1.654 50 30 BDEARN N#CCN(C1CC1)S(=O)(=O)c1cccs1 ZINC000057533904 181039652 /nfs/dbraw/zinc/03/96/52/181039652.db2.gz JUGRSHFUBCZYIO-UHFFFAOYSA-N 0 0 242.325 1.425 50 30 BDEARN N#CCN1c2cccc3cccc(c23)S1(=O)=O ZINC000000480242 181042148 /nfs/dbraw/zinc/04/21/48/181042148.db2.gz FMDFFPOWPYOFBJ-UHFFFAOYSA-N 0 0 244.275 1.872 50 30 BDEARN N#CCc1nc(=O)c2ccccc2s1 ZINC000096298877 181049642 /nfs/dbraw/zinc/04/96/42/181049642.db2.gz BNUMZRXTZIOTQP-UHFFFAOYSA-N 0 0 202.238 1.723 50 30 BDEARN N#CCn1nc(-c2ccccc2)ccc1=O ZINC000005388257 181051372 /nfs/dbraw/zinc/05/13/72/181051372.db2.gz CVNWYUWIPFKYOG-UHFFFAOYSA-N 0 0 211.224 1.434 50 30 BDEARN N#CCc1cc(C(F)(F)F)c(=O)[nH]n1 ZINC000012506002 181047837 /nfs/dbraw/zinc/04/78/37/181047837.db2.gz ORJHOVVSZMQJMK-UHFFFAOYSA-N 0 0 203.123 1.267 50 30 BDEARN N#C[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000019934701 181066732 /nfs/dbraw/zinc/06/67/32/181066732.db2.gz JUDGQLZUYWJUAJ-LLVKDONJSA-N 0 0 246.266 1.312 50 30 BDEARN N#C[C@@H]1[C@H](c2ccccc2Cl)[C@@]1(C#N)C(N)=O ZINC000015080293 181061826 /nfs/dbraw/zinc/06/18/26/181061826.db2.gz CXCXLJFSNLWSFV-QRTLGDNMSA-N 0 0 245.669 1.572 50 30 BDEARN N#Cc1c(-n2ccnc2)cccc1-n1ccnc1 ZINC000000075483 181072807 /nfs/dbraw/zinc/07/28/07/181072807.db2.gz SKYQQENDYWWNJS-UHFFFAOYSA-N 0 0 235.250 1.930 50 30 BDEARN N#Cc1cc(F)c(N2CC[C@H](O)C2)c(F)c1 ZINC000071916168 181087365 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O=[S@]1OC[C@@H](COc2ccc(Cl)cc2)O1 ZINC000071776857 384000493 /nfs/dbraw/zinc/00/04/93/384000493.db2.gz MYZBYHKKLQVZRQ-RFAUZJTJSA-N 0 0 248.687 1.713 50 30 BDEARN N#CCCn1c2ccccc2n(CCC#N)c1=O ZINC000002227600 383956397 /nfs/dbraw/zinc/95/63/97/383956397.db2.gz TWNNMRWUJWLCKS-UHFFFAOYSA-N 0 0 240.266 1.630 50 30 BDEARN CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004401921 384061451 /nfs/dbraw/zinc/06/14/51/384061451.db2.gz UEQLSLWCHGLSML-UHFFFAOYSA-N 0 0 210.149 1.531 50 30 BDEARN O=C(/C=C\c1ccncc1)c1cccc[n+]1[O-] ZINC000004531822 384065852 /nfs/dbraw/zinc/06/58/52/384065852.db2.gz TZHITPRSUUMALI-PLNGDYQASA-N 0 0 226.235 1.611 50 30 BDEARN CC(C)(C=O)C(=O)OCc1ccccc1 ZINC000038325382 384080146 /nfs/dbraw/zinc/08/01/46/384080146.db2.gz GHICDGZYOXICST-UHFFFAOYSA-N 0 0 206.241 1.955 50 30 BDEARN C[C@@H]1S/C(=N\N=C\c2ccc(O)cc2)NC1=O ZINC000005573328 384121102 /nfs/dbraw/zinc/12/11/02/384121102.db2.gz ZAQZHDNVZVNEJI-NYYVKIQXSA-N 0 0 249.295 1.334 50 30 BDEARN CC[C@H](NCCCC#N)c1noc(C)n1 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/nfs/dbraw/zinc/10/14/57/188101457.db2.gz NQKCOGMVCMTTLW-UHFFFAOYSA-N 0 0 221.260 1.378 50 30 BDEARN COc1ccc([C@@H](C#N)c2ccc(=O)[nH]n2)cc1 ZINC000004023598 188102223 /nfs/dbraw/zinc/10/22/23/188102223.db2.gz BEOMFNYHNRNOTK-LLVKDONJSA-N 0 0 241.250 1.846 50 30 BDEARN C/C(=N\N=C1\NC(=O)CS1)c1cccs1 ZINC000005725212 188102779 /nfs/dbraw/zinc/10/27/79/188102779.db2.gz NPZODRVSHYWZGC-IZZDOVSWSA-N 0 0 239.325 1.691 50 30 BDEARN N#CCSc1nnc(-c2ccc[nH]2)o1 ZINC000018363701 188106932 /nfs/dbraw/zinc/10/69/32/188106932.db2.gz HPNSZYLKEOMQPB-UHFFFAOYSA-N 0 0 206.230 1.680 50 30 BDEARN C=CCNC(=O)COc1ccc(F)cc1F ZINC000016605755 166371497 /nfs/dbraw/zinc/37/14/97/166371497.db2.gz XOZCVLRBTQSNNA-UHFFFAOYSA-N 0 0 227.210 1.646 50 30 BDEARN CC(=O)N1CCN(Cc2ccccc2C#N)CC1 ZINC000019486899 188107758 /nfs/dbraw/zinc/10/77/58/188107758.db2.gz JNGLIVIJBLPVHC-UHFFFAOYSA-N 0 0 243.310 1.222 50 30 BDEARN C[C@@H](CC#CCN1CCOCC1)OCCC#N ZINC000022065039 188109450 /nfs/dbraw/zinc/10/94/50/188109450.db2.gz AAFUEGLNUSDCRU-ZDUSSCGKSA-N 0 0 236.315 1.031 50 30 BDEARN CC(=O)NCCOc1ccc(C#N)cc1 ZINC000030834320 188110576 /nfs/dbraw/zinc/11/05/76/188110576.db2.gz HPAKCGISTBBQIQ-UHFFFAOYSA-N 0 0 204.229 1.073 50 30 BDEARN C=CCCC(=O)Nc1ccc2c(c1)C(=O)NCC2 ZINC000070638214 188113088 /nfs/dbraw/zinc/11/30/88/188113088.db2.gz FTMRZJMKCDUMSN-UHFFFAOYSA-N 0 0 244.294 1.877 50 30 BDEARN C=C(C)Cn1c2ccccc2c(=O)n(C)c1=O ZINC000070666333 188113486 /nfs/dbraw/zinc/11/34/86/188113486.db2.gz ZWPWPMDMWVUIPY-UHFFFAOYSA-N 0 0 230.267 1.276 50 30 biogenic BDEARN N#Cc1ccnc(-c2cc(C#N)ccn2)c1 ZINC000015781909 188105686 /nfs/dbraw/zinc/10/56/86/188105686.db2.gz IUMFOUVCDJGKNS-UHFFFAOYSA-N 0 0 206.208 1.887 50 30 BDEARN C/C(=N\O)c1csc(-c2ccno2)n1 ZINC000013469677 188105715 /nfs/dbraw/zinc/10/57/15/188105715.db2.gz ZGTFKQDHLLRFOG-VZUCSPMQSA-N 0 0 209.230 1.996 50 30 BDEARN CC(=O)N=C(N)Nc1nc2cc(C)ccc2o1 ZINC000013124197 188105885 /nfs/dbraw/zinc/10/58/85/188105885.db2.gz FJXIFRYGOHHBGT-UHFFFAOYSA-N 0 0 232.243 1.409 50 30 BDEARN Cc1cccc(S(=O)(=O)N[C@@H](C)CC#N)c1 ZINC000050336869 188125949 /nfs/dbraw/zinc/12/59/49/188125949.db2.gz DJISSZRNQGFVEI-JTQLQIEISA-N 0 0 238.312 1.576 50 30 BDEARN C=C1CCC(COS(C)(=O)=O)CC1 ZINC000052507757 188126522 /nfs/dbraw/zinc/12/65/22/188126522.db2.gz ZLQYYUDSHSVJDO-UHFFFAOYSA-N 0 0 204.291 1.709 50 30 BDEARN CC(C)(O)CNC(=O)Nc1cccc(C#N)c1 ZINC000078471159 188136545 /nfs/dbraw/zinc/13/65/45/188136545.db2.gz QBVUGYRKRLIUTP-UHFFFAOYSA-N 0 0 233.271 1.451 50 30 BDEARN CC(C)[C@H](C#N)NC(=O)c1csc(=O)[nH]1 ZINC000331014319 353212128 /nfs/dbraw/zinc/21/21/28/353212128.db2.gz OPVBIIGSKSIKNP-LURJTMIESA-N 0 0 225.273 1.701 50 30 BDEARN CCn1cc(C#N)c(=O)n([C@H]2C=CCCC2)c1=O ZINC000083843351 188142906 /nfs/dbraw/zinc/14/29/06/188142906.db2.gz ZCENEYNXLHKPOZ-NSHDSACASA-N 0 0 245.282 1.183 50 30 BDEARN C=CCn1c(N)c(C#N)c(C#N)c1CCC ZINC000001647961 188159155 /nfs/dbraw/zinc/15/91/55/188159155.db2.gz VPTQGQRETKPMSL-UHFFFAOYSA-N 0 0 214.272 1.952 50 30 BDEARN N#CCCNC[C@H]1COc2ccccc2O1 ZINC000002193441 188159283 /nfs/dbraw/zinc/15/92/83/188159283.db2.gz HDZVEVLDKLYESK-JTQLQIEISA-N 0 0 218.256 1.330 50 30 BDEARN C#CCn1c2ccccc2nc1CCCO ZINC000012342726 188164040 /nfs/dbraw/zinc/16/40/40/188164040.db2.gz GXEGVMSFQCPMEJ-UHFFFAOYSA-N 0 0 214.268 1.594 50 30 BDEARN CC(=O)ONC(=N)c1ccc(F)cc1F ZINC000012410214 188164459 /nfs/dbraw/zinc/16/44/59/188164459.db2.gz ZNOBQOJHPCIAOV-UHFFFAOYSA-N 0 0 214.171 1.148 50 30 BDEARN N#CCC(=O)NCCOc1ccc(F)c(F)c1 ZINC000095942154 188148005 /nfs/dbraw/zinc/14/80/05/188148005.db2.gz QBAWMOOCPFFLIV-UHFFFAOYSA-N 0 0 240.209 1.373 50 30 BDEARN CC(=O)C1=CN[C@H]2Nc3ccccc3N2C1=O ZINC000100097225 188149445 /nfs/dbraw/zinc/14/94/45/188149445.db2.gz XTVOAPXXHFQWOH-LBPRGKRZSA-N 0 0 229.239 1.645 50 30 BDEARN C=CCCC(=O)NC[C@]1(OC)CCSC1 ZINC000096119937 188188182 /nfs/dbraw/zinc/18/81/82/188188182.db2.gz SVNGGJCCGAIZTI-LLVKDONJSA-N 0 0 229.345 1.591 50 30 BDEARN N#Cc1cnc(N2CCCO2)c(Cl)c1 ZINC000096502641 188188244 /nfs/dbraw/zinc/18/82/44/188188244.db2.gz GBLLNLGECSOAQL-UHFFFAOYSA-N 0 0 209.636 1.748 50 30 BDEARN C#C[C@@H](C)OC(=O)[C@H]1CC(=O)Nc2ccccc21 ZINC000096442475 188188293 /nfs/dbraw/zinc/18/82/93/188188293.db2.gz JQHLZIUMCVXVHE-KOLCDFICSA-N 0 0 243.262 1.677 50 30 BDEARN C#CC[C@@H](C)OC(=O)c1cccc(C(=O)NC)c1 ZINC000096459833 188188458 /nfs/dbraw/zinc/18/84/58/188188458.db2.gz BXCFOQPWFYVERP-SNVBAGLBSA-N 0 0 245.278 1.615 50 30 BDEARN N#CCCCn1nc(C(F)(F)F)ccc1=O ZINC000096484283 188188942 /nfs/dbraw/zinc/18/89/42/188188942.db2.gz GNTYVHQKFLRKGD-UHFFFAOYSA-N 0 0 231.177 1.566 50 30 BDEARN CC#CCOc1c(CO)cc(OC)cc1CO ZINC000097144695 188223645 /nfs/dbraw/zinc/22/36/45/188223645.db2.gz WFXQLPGTBZFMJQ-UHFFFAOYSA-N 0 0 236.267 1.082 50 30 BDEARN C#CCNC(=O)CN1CCC[C@H](C(F)(F)F)C1 ZINC000096797749 188223837 /nfs/dbraw/zinc/22/38/37/188223837.db2.gz HMNSOLROOOVFKR-VIFPVBQESA-N 0 0 248.248 1.010 50 30 BDEARN C#C[C@H](OCC)n1nnc2ccccc21 ZINC000005334558 188225529 /nfs/dbraw/zinc/22/55/29/188225529.db2.gz AWZFBWSBIRBMNW-NSHDSACASA-N 0 0 201.229 1.600 50 30 BDEARN C#CCn1c(CN(C)C(C)=O)nc2ccccc21 ZINC000009250275 188225554 /nfs/dbraw/zinc/22/55/54/188225554.db2.gz PDVZBBCKNOOXFS-UHFFFAOYSA-N 0 0 241.294 1.648 50 30 BDEARN C=C(C)CNC(=S)Nc1cccc(N)n1 ZINC000013520036 188225628 /nfs/dbraw/zinc/22/56/28/188225628.db2.gz WMTCAESMDUPUHW-UHFFFAOYSA-N 0 0 222.317 1.526 50 30 BDEARN C=C[C@@H](C)ON1C(=O)c2ccccc2C1=O ZINC000000040601 188225672 /nfs/dbraw/zinc/22/56/72/188225672.db2.gz DPOPIOOTOIHQKS-MRVPVSSYSA-N 0 0 217.224 1.789 50 30 BDEARN C=CCNC(=O)NCc1cccnc1OCC ZINC000032794789 166377744 /nfs/dbraw/zinc/37/77/44/166377744.db2.gz SVHJDQWXKHBOGU-UHFFFAOYSA-N 0 0 235.287 1.466 50 30 BDEARN CCOc1ccccc1-n1cnc(C#N)c1N ZINC000001394232 353348103 /nfs/dbraw/zinc/34/81/03/353348103.db2.gz YEPJRSJNIWBKIY-UHFFFAOYSA-N 0 0 228.255 1.725 50 30 BDEARN O=C(/C=C1\NC(=O)CS1)c1ccccc1 ZINC000017783631 353473572 /nfs/dbraw/zinc/47/35/72/353473572.db2.gz BTDQKQGXDXRJGG-IZZDOVSWSA-N 0 0 219.265 1.574 50 30 BDEARN CC#CCN(C)C(=O)Nc1cncc(F)c1 ZINC000296843795 353830058 /nfs/dbraw/zinc/83/00/58/353830058.db2.gz UCPAFQKNPQKJAO-UHFFFAOYSA-N 0 0 221.235 1.708 50 30 BDEARN CC#CCN(C)C(=O)Nc1ccc(F)cn1 ZINC000296935203 353837097 /nfs/dbraw/zinc/83/70/97/353837097.db2.gz UYLHSJKXWBJWOZ-UHFFFAOYSA-N 0 0 221.235 1.708 50 30 BDEARN N#CC1(NC(=O)c2ccoc2)CCSCC1 ZINC000095440093 181030967 /nfs/dbraw/zinc/03/09/67/181030967.db2.gz ABMGFMYXSKNSJK-UHFFFAOYSA-N 0 0 236.296 1.799 50 30 BDEARN N#CC1(C(=O)N2CCSCC2)CCC1 ZINC000082730590 181027972 /nfs/dbraw/zinc/02/79/72/181027972.db2.gz BUIUTZAKKKNKEA-UHFFFAOYSA-N 0 0 210.302 1.256 50 30 BDEARN N#CC1(NC(=O)c2cnns2)CCCCC1 ZINC000058210561 181030168 /nfs/dbraw/zinc/03/01/68/181030168.db2.gz IKNZPXQXLFSKAG-UHFFFAOYSA-N 0 0 236.300 1.494 50 30 BDEARN N#CCN(CC#N)C(=O)C(Cl)(Cl)Cl ZINC000001295795 181039896 /nfs/dbraw/zinc/03/98/96/181039896.db2.gz MHNNWOIVNLRXFD-UHFFFAOYSA-N 0 0 240.477 1.232 50 30 BDEARN N#CCCn1ncc(C#N)c1-n1cccc1 ZINC000003137875 181039360 /nfs/dbraw/zinc/03/93/60/181039360.db2.gz GXAYPWSTSOHGOS-UHFFFAOYSA-N 0 0 211.228 1.459 50 30 BDEARN N#CCOc1ccc2nc3n(c(=O)c2c1)CCC3 ZINC000079188605 181044184 /nfs/dbraw/zinc/04/41/84/181044184.db2.gz ADSGVGIIJPHTNU-UHFFFAOYSA-N 0 0 241.250 1.245 50 30 biogenic BDEARN N#CC[C@@H](O)COc1ccc(Cl)cc1 ZINC000004343582 181045197 /nfs/dbraw/zinc/04/51/97/181045197.db2.gz LCRZUPUZVGGZJD-SECBINFHSA-N 0 0 211.648 1.993 50 30 BDEARN N#CCn1c(C#N)c(C#N)nc1-c1ccccn1 ZINC000072284425 181050510 /nfs/dbraw/zinc/05/05/10/181050510.db2.gz CKIOVYFZWSZUDP-UHFFFAOYSA-N 0 0 234.222 1.212 50 30 BDEARN N#C[C@@H](CN1CCCC1)[C@H](O)c1ccccc1 ZINC000048252171 181053992 /nfs/dbraw/zinc/05/39/92/181053992.db2.gz OZRKCVSFDSKHPT-UONOGXRCSA-N 0 0 230.311 1.956 50 30 BDEARN N#CCc1cccc(C(=O)NC2=NCCS2)c1 ZINC000042195141 181048902 /nfs/dbraw/zinc/04/89/02/181048902.db2.gz ACBPZSTTYOGQLX-UHFFFAOYSA-N 0 0 245.307 1.585 50 30 BDEARN N#C[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000019934233 181066874 /nfs/dbraw/zinc/06/68/74/181066874.db2.gz WAJVNKUMYPIUKO-GFCCVEGCSA-N 0 0 220.247 1.723 50 30 BDEARN N#C[C@H](CN1CCCC1)[C@H](O)c1ccccc1 ZINC000048252167 181063808 /nfs/dbraw/zinc/06/38/08/181063808.db2.gz OZRKCVSFDSKHPT-ZIAGYGMSSA-N 0 0 230.311 1.956 50 30 BDEARN N#C[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(N)=O ZINC000049545766 181063820 /nfs/dbraw/zinc/06/38/20/181063820.db2.gz CPXDNIMEUWUPRU-ZETCQYMHSA-N 0 0 247.685 1.989 50 30 BDEARN N#C[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1c1ccco1 ZINC000107149891 181061682 /nfs/dbraw/zinc/06/16/82/181061682.db2.gz LJODZCIPDGTQDM-VWYCJHECSA-N 0 0 246.266 1.134 50 30 BDEARN N#C[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000011893906 181067286 /nfs/dbraw/zinc/06/72/86/181067286.db2.gz CDDZWHLPCYLXLK-LLVKDONJSA-N 0 0 200.241 1.559 50 30 BDEARN N#Cc1cc(Cl)ccc1N1CC[C@@H](C(N)=O)C1 ZINC000069780108 181085609 /nfs/dbraw/zinc/08/56/09/181085609.db2.gz VOLSMHNNNSOACM-MRVPVSSYSA-N 0 0 249.701 1.523 50 30 BDEARN N#Cc1cc(N)c(N)c(Br)c1 ZINC000083749455 181089029 /nfs/dbraw/zinc/08/90/29/181089029.db2.gz LIULHHPOZZYTJR-UHFFFAOYSA-N 0 0 212.050 1.485 50 30 BDEARN C=CCNC(=O)[C@H](C)Sc1cc(C#N)ccn1 ZINC000071918486 166390463 /nfs/dbraw/zinc/39/04/63/166390463.db2.gz WJJJPLDOAWJXGU-VIFPVBQESA-N 0 0 247.323 1.736 50 30 BDEARN N#Cc1ccc(NCCCN2CCOCC2)nc1 ZINC000037389215 181121073 /nfs/dbraw/zinc/12/10/73/181121073.db2.gz HMYYTAVQZIQEEF-UHFFFAOYSA-N 0 0 246.314 1.087 50 30 BDEARN N#Cc1ccc(NCCNC(=O)C2CCC2)nc1 ZINC000032828157 181121484 /nfs/dbraw/zinc/12/14/84/181121484.db2.gz GUURDVFRJBKPKY-UHFFFAOYSA-N 0 0 244.298 1.281 50 30 BDEARN N#Cc1ccc(NC[C@@H](CO)[C@@H]2CCOC2)cn1 ZINC000330073849 181122271 /nfs/dbraw/zinc/12/22/71/181122271.db2.gz KSGHRLXMLKOYAF-MNOVXSKESA-N 0 0 247.298 1.010 50 30 BDEARN N#Cc1ccc(N2CCCO2)c([N+](=O)[O-])c1 ZINC000096011367 181114956 /nfs/dbraw/zinc/11/49/56/181114956.db2.gz AIIFHVUKUNRXLU-UHFFFAOYSA-N 0 0 219.200 1.608 50 30 BDEARN N#Cc1ccc(NC(=O)Cn2ccnc2)cc1 ZINC000010809345 181118300 /nfs/dbraw/zinc/11/83/00/181118300.db2.gz IBVTUMVYJDTOHU-UHFFFAOYSA-N 0 0 226.239 1.393 50 30 BDEARN N#Cc1ccc(NC2CCOCC2)nc1 ZINC000036319848 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ZINC000081163454 136211112 /nfs/dbraw/zinc/21/11/12/136211112.db2.gz YJCAZFMVULURGT-LBPRGKRZSA-N 0 0 220.247 1.550 50 30 BDEARN Cc1cc(CNC(=O)c2ccc(C#N)cc2)on1 ZINC000044479614 178015543 /nfs/dbraw/zinc/01/55/43/178015543.db2.gz VZGFSAOXFPMYDE-UHFFFAOYSA-N 0 0 241.250 1.785 50 30 BDEARN Cc1cc(Cl)ccc1OCC(=O)NO ZINC000012583788 178069172 /nfs/dbraw/zinc/06/91/72/178069172.db2.gz NXHCLKWTQBAWTO-UHFFFAOYSA-N 0 0 215.636 1.533 50 30 BDEARN Cc1cc(S(=O)(=O)CC#N)ccc1F ZINC000020223232 178215360 /nfs/dbraw/zinc/21/53/60/178215360.db2.gz QMFQTUVLIULBER-UHFFFAOYSA-N 0 0 213.233 1.431 50 30 BDEARN Cc1ccc(/C=N/N=C2/NC(=O)[C@H](C)S2)cc1 ZINC000008048433 178357359 /nfs/dbraw/zinc/35/73/59/178357359.db2.gz REPACSONFWLYSC-PBJWJZLWSA-N 0 0 247.323 1.936 50 30 BDEARN Cc1nnc(N=NCc2ccc(C)cc2)n1N ZINC000004713329 178358735 /nfs/dbraw/zinc/35/87/35/178358735.db2.gz HBYGYPXSEQWOQQ-NTUHNPAUSA-N 0 0 230.275 1.055 50 30 BDEARN Cc1ccc(C#N)c(OCCCC#N)n1 ZINC000004054597 178365695 /nfs/dbraw/zinc/36/56/95/178365695.db2.gz GDMBMIDWAGMRDM-UHFFFAOYSA-N 0 0 201.229 1.944 50 30 BDEARN C[C@@]1(F)CCN(C(=O)c2cc(C#N)c[nH]2)C1 ZINC000335287941 344000081 /nfs/dbraw/zinc/00/00/81/344000081.db2.gz IFNYKPSQLSYJII-LLVKDONJSA-N 0 0 221.235 1.460 50 30 BDEARN COc1cc(/C=N/n2c(C)nnc2C)ccc1O ZINC000000228448 342680709 /nfs/dbraw/zinc/68/07/09/342680709.db2.gz XJLFGSJMVYGIPV-NTUHNPAUSA-N 0 0 246.270 1.491 50 30 biogenic BDEARN Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1 ZINC000001058517 342696585 /nfs/dbraw/zinc/69/65/85/342696585.db2.gz DVWAHDZJNLUHIL-UHFFFAOYSA-N 0 0 240.270 1.572 50 30 BDEARN COC(=O)c1ccccc1OC[C@H]1CO1 ZINC000001717493 342710884 /nfs/dbraw/zinc/71/08/84/342710884.db2.gz CDNNMNLILHWPMH-MRVPVSSYSA-N 0 0 208.213 1.251 50 30 BDEARN CSc1nc(/N=C/N(C)C)nn1CCC#N ZINC000004323339 342746738 /nfs/dbraw/zinc/74/67/38/342746738.db2.gz VLUFNURHVFSSJZ-YRNVUSSQSA-N 0 0 238.320 1.135 50 30 BDEARN N#CCC(=O)N1CCn2c3ccccc3nc21 ZINC000003268165 342731777 /nfs/dbraw/zinc/73/17/77/342731777.db2.gz DHFPOUMOBYUWJQ-UHFFFAOYSA-N 0 0 226.239 1.297 50 30 BDEARN Cc1ccsc1/C=N/N1CCOCC1 ZINC000003261385 342732008 /nfs/dbraw/zinc/73/20/08/342732008.db2.gz GYUZPYXJPDJWNG-DHZHZOJOSA-N 0 0 210.302 1.723 50 30 BDEARN Cc1cc(C)nc(NC2=N[C@@H]3CCCC[C@H]3N2)n1 ZINC000006922202 342786223 /nfs/dbraw/zinc/78/62/23/342786223.db2.gz KIPAFZNQLYQZBG-GHMZBOCLSA-N 0 0 245.330 1.585 50 30 BDEARN NN=C1c2ccccc2C(=O)c2ccccc21 ZINC000002560405 342786733 /nfs/dbraw/zinc/78/67/33/342786733.db2.gz NXAUAEWCWZJKIT-UHFFFAOYSA-N 0 0 222.247 1.942 50 30 BDEARN CN(CCC#N)C(=O)c1n[nH]c2c1CCCC2 ZINC000008741028 342803931 /nfs/dbraw/zinc/80/39/31/342803931.db2.gz QWMZSNKCDBBESD-UHFFFAOYSA-N 0 0 232.287 1.274 50 30 BDEARN Cc1csc(CNC(=O)CSCC#N)n1 ZINC000042040437 361929873 /nfs/dbraw/zinc/92/98/73/361929873.db2.gz GPAPCNGFQRDYCH-UHFFFAOYSA-N 0 0 241.341 1.325 50 30 BDEARN C=CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004599052 398294657 /nfs/dbraw/zinc/29/46/57/398294657.db2.gz XFORESAFCLVQCE-UHFFFAOYSA-N 0 0 242.256 1.059 50 30 BDEARN N#C/N=C1/SCC(=O)N1c1ccccc1 ZINC000100408994 539013735 /nfs/dbraw/zinc/01/37/35/539013735.db2.gz ZYYQSTZPIKMJSD-ZRDIBKRKSA-N 0 0 217.253 1.603 50 30 BDEARN COC(=O)[C@@H]1O[C@]1(C)c1ccc(OC)cc1 ZINC000059442313 539013969 /nfs/dbraw/zinc/01/39/69/539013969.db2.gz PYJFQHLTTWFMBD-CMPLNLGQSA-N 0 0 222.240 1.482 50 30 BDEARN CNC(=S)N=NCc1cccc(O)c1 ZINC000004483060 342874276 /nfs/dbraw/zinc/87/42/76/342874276.db2.gz CBHQZOPPFQGJKR-WDZFZDKYSA-N 0 0 209.274 1.231 50 30 BDEARN Cn1ccc(NC(=O)c2cccc(C#N)c2)n1 ZINC000012892848 398311933 /nfs/dbraw/zinc/31/19/33/398311933.db2.gz FEKNOLWLGCDRDC-UHFFFAOYSA-N 0 0 226.239 1.544 50 30 BDEARN C#CCNC(=O)NCc1ccc(Cl)cc1 ZINC000032862390 166179551 /nfs/dbraw/zinc/17/95/51/166179551.db2.gz PKESIJNUJMMUJS-UHFFFAOYSA-N 0 0 222.675 1.772 50 30 BDEARN CCOc1ccc([C@@H](C#N)N2CCOCC2)cc1 ZINC000019934572 342963489 /nfs/dbraw/zinc/96/34/89/342963489.db2.gz HYTILDAGYAEXQN-CQSZACIVSA-N 0 0 246.310 1.982 50 30 BDEARN C[C@H](C#N)CS(=O)(=O)c1ccccc1 ZINC000020223317 342977991 /nfs/dbraw/zinc/97/79/91/342977991.db2.gz BHDLMZJQXYZHBO-SECBINFHSA-N 0 0 209.270 1.620 50 30 BDEARN CN(Cc1cnn(C)c1)C(=O)C1(C#N)CCCC1 ZINC000024478161 343072538 /nfs/dbraw/zinc/07/25/38/343072538.db2.gz XGSXQZUVAPSOPB-UHFFFAOYSA-N 0 0 246.314 1.462 50 30 BDEARN C=CCOC[C@H](O)C[S@](=O)CCCC ZINC000004947877 343273560 /nfs/dbraw/zinc/27/35/60/343273560.db2.gz LDZJGCBPDVYSKY-HZMBPMFUSA-N 0 0 220.334 1.099 50 30 BDEARN C#CCOC(=O)Nc1ccc(OC)cc1 ZINC000002552015 166194959 /nfs/dbraw/zinc/19/49/59/166194959.db2.gz HTNRKTLBTQUEEU-UHFFFAOYSA-N 0 0 205.213 1.877 50 30 BDEARN CSc1nc(=O)n2ccccc2c1C#N ZINC000014181855 537814511 /nfs/dbraw/zinc/81/45/11/537814511.db2.gz DZZHAUWZHGUEJF-UHFFFAOYSA-N 0 0 217.253 1.288 50 30 BDEARN C#C[C@H](CO)NC(=O)Nc1c(C)cccc1C ZINC000585140971 344172109 /nfs/dbraw/zinc/17/21/09/344172109.db2.gz NIQIWSKTTRJAAJ-LLVKDONJSA-N 0 0 232.283 1.419 50 30 BDEARN CC(C)(C)OC(=O)NC1(C#N)CCOCC1 ZINC000145081305 344356861 /nfs/dbraw/zinc/35/68/61/344356861.db2.gz GFMHNORFBIULNJ-UHFFFAOYSA-N 0 0 226.276 1.584 50 30 BDEARN Cc1ccc(NC(=O)CC#N)cc1[N+](=O)[O-] ZINC000006278692 344397072 /nfs/dbraw/zinc/39/70/72/344397072.db2.gz HXAJTHOHODTNIC-UHFFFAOYSA-N 0 0 219.200 1.755 50 30 BDEARN O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=NO)C1 ZINC000310509614 344755532 /nfs/dbraw/zinc/75/55/32/344755532.db2.gz AXDDETXWXIGFAP-SECBINFHSA-N 0 0 244.250 1.665 50 30 BDEARN CCn1c2ccccc2nc1C(C#N)=N[O-] ZINC000252602985 345552696 /nfs/dbraw/zinc/55/26/96/345552696.db2.gz FNQGBDAGOWMUND-UHFFFAOYSA-N 0 0 214.228 1.758 50 30 BDEARN CN(C)c1ccc(C=Nc2nonc2N)cc1 ZINC000252636880 345564946 /nfs/dbraw/zinc/56/49/46/345564946.db2.gz XMTUGIDCRPHFPR-UHFFFAOYSA-N 0 0 231.259 1.468 50 30 BDEARN N#CCCN(Cc1cnns1)CC1CC1 ZINC000290042081 133570837 /nfs/dbraw/zinc/57/08/37/133570837.db2.gz OCXIZAKIPYJGRN-UHFFFAOYSA-N 0 0 222.317 1.664 50 30 BDEARN N#Cc1nccn1CC#Cc1ccc(F)cc1 ZINC000179874959 345922930 /nfs/dbraw/zinc/92/29/30/345922930.db2.gz DHNZENJNRLEDRX-UHFFFAOYSA-N 0 0 225.226 1.946 50 30 BDEARN CCOC[C@@H](C)OC(=O)c1cc(C#N)cn1C ZINC000190734682 345986129 /nfs/dbraw/zinc/98/61/29/345986129.db2.gz GFEAVMGSCCWWOA-SECBINFHSA-N 0 0 236.271 1.479 50 30 BDEARN CO[C@H]1CCC[C@@H]1CNc1ccnc(C#N)c1 ZINC000588012269 346618755 /nfs/dbraw/zinc/61/87/55/346618755.db2.gz LAQZPYPTFAFKQJ-MFKMUULPSA-N 0 0 231.299 1.602 50 30 BDEARN Cc1ccccc1CN(C)Cn1cnc(C#N)n1 ZINC000097134785 179269680 /nfs/dbraw/zinc/26/96/80/179269680.db2.gz IUCLUAZDGRXEMB-UHFFFAOYSA-N 0 0 241.298 1.548 50 30 BDEARN Cc1cccn2cc(CC(=O)N[C@H](C)C#N)nc12 ZINC000096403269 179356433 /nfs/dbraw/zinc/35/64/33/179356433.db2.gz WGDFILKKOAGKIQ-SNVBAGLBSA-N 0 0 242.282 1.214 50 30 BDEARN C=C(Cl)CN(C)Cc1nnc2ccccn21 ZINC000079761438 187396322 /nfs/dbraw/zinc/39/63/22/187396322.db2.gz XUJYGOZUJVNMCT-UHFFFAOYSA-N 0 0 236.706 1.914 50 30 BDEARN CC(=O)C1=C(O)CN(c2ccccc2)C1=O ZINC000100611725 191063384 /nfs/dbraw/zinc/06/33/84/191063384.db2.gz MLZRCZFPISCXEP-FLIBITNWSA-N 0 0 217.224 1.434 50 30 BDEARN CC(C)(C)n1nnnc1SCCCC#N ZINC000065550509 187440924 /nfs/dbraw/zinc/44/09/24/187440924.db2.gz NAAPNIREBXOPTM-UHFFFAOYSA-N 0 0 225.321 1.824 50 30 BDEARN Cc1nn(CC#N)c(=O)n1-c1cccc(F)c1 ZINC000004072892 180384983 /nfs/dbraw/zinc/38/49/83/180384983.db2.gz GAZRBGPPBOYNRU-UHFFFAOYSA-N 0 0 232.218 1.005 50 30 BDEARN CC(C)c1[nH]c(=O)c(C#N)c2c1CCC2 ZINC000016945575 362958592 /nfs/dbraw/zinc/95/85/92/362958592.db2.gz KPCWYYGUIIYNGF-UHFFFAOYSA-N 0 0 202.257 1.859 50 30 biogenic BDEARN Cc1nn(CC=O)c(C)c1Br ZINC000034926086 180386215 /nfs/dbraw/zinc/38/62/15/180386215.db2.gz MEXYAEURZVCYGA-UHFFFAOYSA-N 0 0 217.066 1.461 50 30 BDEARN C=CCn1c2ccccc2nc1CNC=O ZINC000004810362 191120861 /nfs/dbraw/zinc/12/08/61/191120861.db2.gz JNNRAFQRMDSCEH-UHFFFAOYSA-N 0 0 215.256 1.468 50 30 BDEARN C=CCn1nnc2sc3c(c2c1=O)CCCC3 ZINC000000958843 350952534 /nfs/dbraw/zinc/95/25/34/350952534.db2.gz LQJCSBYCMDQOPT-UHFFFAOYSA-N 0 0 247.323 1.918 50 30 BDEARN CCNC(=S)NN=Cc1cccc(C)c1 ZINC000012488326 351602606 /nfs/dbraw/zinc/60/26/06/351602606.db2.gz PGLGEXYWRURTRM-UHFFFAOYSA-N 0 0 221.329 1.813 50 30 BDEARN CN(c1cc(C#N)cc(Cl)n1)[C@@H]1CCOC1 ZINC000215550839 538106132 /nfs/dbraw/zinc/10/61/32/538106132.db2.gz HAVBWERTMJSVNB-SECBINFHSA-N 0 0 237.690 1.832 50 30 BDEARN C#CCNC(=O)CCn1ccc2ccccc21 ZINC000032747943 188061119 /nfs/dbraw/zinc/06/11/19/188061119.db2.gz JUDKBBLZAKKPNO-UHFFFAOYSA-N 0 0 226.279 1.781 50 30 BDEARN C#Cc1cccc(NC(=O)N2CCN(C)CC2)c1 ZINC000048310049 353157782 /nfs/dbraw/zinc/15/77/82/353157782.db2.gz FRLZIKMWWNEOCD-UHFFFAOYSA-N 0 0 243.310 1.447 50 30 BDEARN C#CCNC(=O)c1cc(C)c(CC)s1 ZINC000083817514 188098322 /nfs/dbraw/zinc/09/83/22/188098322.db2.gz WBQKZJTUEQSASB-UHFFFAOYSA-N 0 0 207.298 1.982 50 30 BDEARN CC(=O)O/N=C/c1n[nH]cc1Br ZINC000000077948 188098909 /nfs/dbraw/zinc/09/89/09/188098909.db2.gz YXNIEBJKLNIXDU-YCRREMRBSA-N 0 0 232.037 1.069 50 30 BDEARN C#CCCOS(=O)(=O)c1ccc(C)cc1 ZINC000001705574 188100441 /nfs/dbraw/zinc/10/04/41/188100441.db2.gz STOASOOVVADOKH-UHFFFAOYSA-N 0 0 224.281 1.724 50 30 in-vitro BDEARN CC(=O)CC(C)N=Nc1nc(C)cc(C)n1 ZINC000006793367 188102940 /nfs/dbraw/zinc/10/29/40/188102940.db2.gz LAFXAZJKRXASHA-NTEUORMPSA-N 0 0 220.276 1.860 50 30 BDEARN CC(=O)NCCNc1ccc(C#N)cc1[N+](=O)[O-] ZINC000009218439 188104102 /nfs/dbraw/zinc/10/41/02/188104102.db2.gz YRBVFVGPPQMSQQ-UHFFFAOYSA-N 0 0 248.242 1.014 50 30 BDEARN N#CCOC(=O)[C@@H]1CC(=O)Nc2cc(F)ccc21 ZINC000012929436 188104690 /nfs/dbraw/zinc/10/46/90/188104690.db2.gz JLPRESBCBXDZDN-SECBINFHSA-N 0 0 248.213 1.318 50 30 BDEARN N#CCOC(=O)c1cnn(-c2ccccc2)c1 ZINC000012860083 188105302 /nfs/dbraw/zinc/10/53/02/188105302.db2.gz JRRXXCVMHHNSRS-UHFFFAOYSA-N 0 0 227.223 1.553 50 30 BDEARN C#CC[C@@H](C)OC(=O)c1c(C)nn(C)c1OC ZINC000079052398 188087029 /nfs/dbraw/zinc/08/70/29/188087029.db2.gz PAWFVLSJQHSPMH-MRVPVSSYSA-N 0 0 236.271 1.306 50 30 BDEARN C#CC[C@@H](C)OC(=O)c1cnn(CC)c1 ZINC000079052384 188087233 /nfs/dbraw/zinc/08/72/33/188087233.db2.gz 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C[C@H]1CCCC[C@H]1CN1CC(O)(CC#N)C1 ZINC000170089708 361391067 /nfs/dbraw/zinc/39/10/67/361391067.db2.gz CGEHHOVCTJXFFN-RYUDHWBXSA-N 0 0 222.332 1.773 50 30 BDEARN CNS(=O)(=O)c1cc(Cl)ccc1C#N ZINC000037023763 361593093 /nfs/dbraw/zinc/59/30/93/361593093.db2.gz TWKSXBRJAZGVNQ-UHFFFAOYSA-N 0 0 230.676 1.120 50 30 BDEARN CC(=O)C(C#N)=NNc1ccc(C)cc1 ZINC000252602940 363988006 /nfs/dbraw/zinc/98/80/06/363988006.db2.gz FMOALEJTQBYRNY-UHFFFAOYSA-N 0 0 201.229 1.876 50 30 BDEARN CC[C@@]1(O)CCN(c2cccnc2C#N)C1 ZINC000575633687 365339482 /nfs/dbraw/zinc/33/94/82/365339482.db2.gz ZKHUPLZFBKOPJF-GFCCVEGCSA-N 0 0 217.272 1.304 50 30 BDEARN ON=C1CCCc2nnc3c(c21)CCCC3 ZINC000090741606 368337116 /nfs/dbraw/zinc/33/71/16/368337116.db2.gz TVZHVEVFGFUYLP-UHFFFAOYSA-N 0 0 217.272 1.870 50 30 BDEARN CC(C)(C=O)NC(=O)OCc1ccccc1 ZINC000034321259 368419671 /nfs/dbraw/zinc/41/96/71/368419671.db2.gz DNFWFQPRWSKKDA-UHFFFAOYSA-N 0 0 221.256 1.890 50 30 BDEARN CSc1nc(-c2ccncc2)nc(N)c1C#N ZINC000000077444 369355408 /nfs/dbraw/zinc/35/54/08/369355408.db2.gz ZXQGKQNTSHGKJE-UHFFFAOYSA-N 0 0 243.295 1.714 50 30 BDEARN C[C@H](C(=O)Nc1cccc(C#N)c1)n1cccn1 ZINC000012904839 370982090 /nfs/dbraw/zinc/98/20/90/370982090.db2.gz BNEKEEUXTWYQJV-SNVBAGLBSA-N 0 0 240.266 1.954 50 30 BDEARN COc1ccc(F)c(NC(=O)[C@@H](C)C#N)c1 ZINC000094855419 371235952 /nfs/dbraw/zinc/23/59/52/371235952.db2.gz MBGKFDHNKKZDFY-ZETCQYMHSA-N 0 0 222.219 1.932 50 30 BDEARN C=C(C)CNC(=O)NCCOc1cccnc1 ZINC000156440240 371410327 /nfs/dbraw/zinc/41/03/27/371410327.db2.gz OFFLIJHMYPUHKF-UHFFFAOYSA-N 0 0 235.287 1.336 50 30 BDEARN C=CC[C@H](CC)NC(=O)Nc1ccncn1 ZINC000281427119 371374659 /nfs/dbraw/zinc/37/46/59/371374659.db2.gz DXDVMGVSOOPURG-VIFPVBQESA-N 0 0 220.276 1.953 50 30 BDEARN C[C@@H](C#N)Sc1nnnn1-c1ccccc1 ZINC000002638205 371615793 /nfs/dbraw/zinc/61/57/93/371615793.db2.gz AKKHBCMPXSITSX-QMMMGPOBSA-N 0 0 231.284 1.666 50 30 BDEARN Nc1nonc1N=NCc1ccccc1F ZINC000004320860 181818886 /nfs/dbraw/zinc/81/88/86/181818886.db2.gz 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1.362 50 30 BDEARN O=C([O-])C[n+]1ccc(-c2ccncc2)cc1 ZINC000005572623 182488191 /nfs/dbraw/zinc/48/81/91/182488191.db2.gz ZKFOZIZQDKKOLK-UHFFFAOYSA-O 0 0 215.232 1.121 50 30 BDEARN O=C1C=C(NCCCCO)C(=O)c2ccccc21 ZINC000101415484 182714407 /nfs/dbraw/zinc/71/44/07/182714407.db2.gz ASTQSQLFUIFUOR-UHFFFAOYSA-N 0 0 245.278 1.312 50 30 BDEARN O=C1/C(=C/c2ccccn2)N2CCC1CC2 ZINC000000247425 182711567 /nfs/dbraw/zinc/71/15/67/182711567.db2.gz ZSFXRRSLLOTWGJ-XFXZXTDPSA-N 0 0 214.268 1.717 50 30 BDEARN O=c1nncc(NN=Cc2ccc(Cl)cc2)[nH]1 ZINC000004158588 183010815 /nfs/dbraw/zinc/01/08/15/183010815.db2.gz RBWIBYDPFRNZRO-LFYBBSHMSA-N 0 0 249.661 1.264 50 30 BDEARN OCC#CCN1CCCC[C@@H]1c1cccnc1 ZINC000055208400 183031707 /nfs/dbraw/zinc/03/17/07/183031707.db2.gz CRQXVIJRCUAAGY-CQSZACIVSA-N 0 0 230.311 1.604 50 30 BDEARN OC[C@H](O)CC(F)(F)C(F)(F)C(F)(F)F ZINC000008698284 183142186 /nfs/dbraw/zinc/14/21/86/183142186.db2.gz GGHXTGYWFGCELG-GSVOUGTGSA-N 0 0 244.106 1.563 50 30 BDEARN CCCN(CC#N)CC(=O)NCc1ccccc1 ZINC000045092543 169092241 /nfs/dbraw/zinc/09/22/41/169092241.db2.gz UYQWBZHSSPPSMT-UHFFFAOYSA-N 0 0 245.326 1.538 50 30 BDEARN CCCNC(=O)COc1ccc(C#N)cc1 ZINC000003310018 169231407 /nfs/dbraw/zinc/23/14/07/169231407.db2.gz HOXAFVMILIONOY-UHFFFAOYSA-N 0 0 218.256 1.463 50 30 BDEARN c1cc(OC[C@@H]2CO2)cc(OC[C@@H]2CO2)c1 ZINC000001707986 183359004 /nfs/dbraw/zinc/35/90/04/183359004.db2.gz WPYCRFCQABTEKC-VXGBXAGGSA-N 0 0 222.240 1.242 50 30 in-vitro BDEARN C[C@@]12OC(=O)C[C@@H]1C1=C(CC(C)(C)CC1=O)O2 ZINC000000086434 383824464 /nfs/dbraw/zinc/82/44/64/383824464.db2.gz OHLRVNRTMOJUKQ-FUXBKTLASA-N 0 0 236.267 1.939 50 30 biogenic BDEARN N#CCNC(=O)c1ccc(C(F)(F)F)nc1 ZINC000022996690 383825222 /nfs/dbraw/zinc/82/52/22/383825222.db2.gz UZRXDWJOQHGEBR-UHFFFAOYSA-N 0 0 229.161 1.354 50 30 BDEARN N#CCS(=O)(=O)c1cc(Cl)ccc1F ZINC000067172795 383912915 /nfs/dbraw/zinc/91/29/15/383912915.db2.gz ICNRVAIGRDEFCR-UHFFFAOYSA-N 0 0 233.651 1.776 50 30 BDEARN COC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(C)=O ZINC000001464975 383898708 /nfs/dbraw/zinc/89/87/08/383898708.db2.gz LYUBYLJQOZIBQB-XFFZJAGNSA-N 0 0 249.222 1.740 50 30 BDEARN CS(=O)(=O)N/N=C/C=C/c1ccccc1 ZINC000002896266 383994135 /nfs/dbraw/zinc/99/41/35/383994135.db2.gz HFRFBMVIYLRRSC-OSODFHRSSA-N 0 0 224.285 1.235 50 30 BDEARN O=CCCNC(=O)OCc1ccccc1 ZINC000002548286 383973424 /nfs/dbraw/zinc/97/34/24/383973424.db2.gz PQMOZOQTXKMYSK-UHFFFAOYSA-N 0 0 207.229 1.502 50 30 BDEARN CC(C)(/C=N/[O-])[N+](=O)Cc1ccc(F)cc1 ZINC000000300040 384023234 /nfs/dbraw/zinc/02/32/34/384023234.db2.gz PWEKAJNMPACSGD-PUCXRGNASA-N 0 0 224.235 1.994 50 30 BDEARN CS[C@H]1c2cccc(C#N)c2NC1=O ZINC000307357947 384031574 /nfs/dbraw/zinc/03/15/74/384031574.db2.gz XPJXOUKHRIIXSG-VIFPVBQESA-N 0 0 204.254 1.914 50 30 BDEARN COC(=O)C(O)=CC(=O)c1ccccc1F ZINC000003888456 384033750 /nfs/dbraw/zinc/03/37/50/384033750.db2.gz VTQKWBYSGWDQQQ-POHAHGRESA-N 0 0 224.187 1.623 50 30 BDEARN Cc1nnc(=O)[nH]c1NN=C1CCC(C)CC1 ZINC000003947152 384033776 /nfs/dbraw/zinc/03/37/76/384033776.db2.gz BJVNBPFGOIOBHG-UHFFFAOYSA-N 0 0 235.291 1.451 50 30 BDEARN Cc1ccc(C(=O)NCC#N)cc1[N+](=O)[O-] ZINC000004616544 384072928 /nfs/dbraw/zinc/07/29/28/384072928.db2.gz APMDHEVKFLPWNI-UHFFFAOYSA-N 0 0 219.200 1.157 50 30 BDEARN C[C@@H](CCOc1ccccc1)C(=O)NCC#N ZINC000073060563 384111263 /nfs/dbraw/zinc/11/12/63/384111263.db2.gz JXHFPLODDYTBQK-NSHDSACASA-N 0 0 232.283 1.731 50 30 BDEARN Nn1cnnc1N=NC=CCc1ccccc1 ZINC000005600210 384122161 /nfs/dbraw/zinc/12/21/61/384122161.db2.gz WPCHTKOSZNHKEL-ZAUJTXRMSA-N 0 0 228.259 1.103 50 30 BDEARN C[C@H](C[S@](C)=O)Nc1ccc(C#N)nc1 ZINC000135527322 384165739 /nfs/dbraw/zinc/16/57/39/384165739.db2.gz SCIRTNPJUZSWQN-ANRSDYALSA-N 0 0 223.301 1.132 50 30 BDEARN C[C@@H](CNC(=O)CC#N)c1ccccc1 ZINC000072226803 384201693 /nfs/dbraw/zinc/20/16/93/384201693.db2.gz BUDQETVKICQZAU-JTQLQIEISA-N 0 0 202.257 1.820 50 30 BDEARN C[C@H](CNC(=O)CC#N)c1ccccc1 ZINC000072226804 384203041 /nfs/dbraw/zinc/20/30/41/384203041.db2.gz BUDQETVKICQZAU-SNVBAGLBSA-N 0 0 202.257 1.820 50 30 BDEARN CC(=O)c1ccc(C#N)c(N[C@@H](C)CO)c1 ZINC000097379693 384187920 /nfs/dbraw/zinc/18/79/20/384187920.db2.gz CESDRUODVKQGNV-QMMMGPOBSA-N 0 0 218.256 1.554 50 30 BDEARN CC(C)(C)OC(=O)[C@@H](C#N)c1ncccc1N ZINC000095494848 384377770 /nfs/dbraw/zinc/37/77/70/384377770.db2.gz SLVCCPWALYATMI-QMMMGPOBSA-N 0 0 233.271 1.613 50 30 BDEARN Cc1nc(C(=O)NCC(C)C)ccc1C#N ZINC000032815825 384388324 /nfs/dbraw/zinc/38/83/24/384388324.db2.gz GMMKWEAMFFNZNP-UHFFFAOYSA-N 0 0 217.272 1.648 50 30 BDEARN COC(=O)C(=CNc1ccc(O)cc1)[N+](=O)[O-] ZINC000017861250 384494517 /nfs/dbraw/zinc/49/45/17/384494517.db2.gz SUEIXMUFXZZWAK-RMKNXTFCSA-N 0 0 238.199 1.095 50 30 BDEARN O=C1c2ccccc2C(=O)C2=C1OCCO2 ZINC000019865865 384546744 /nfs/dbraw/zinc/54/67/44/384546744.db2.gz LZDLHEOFLOZBKN-UHFFFAOYSA-N 0 0 216.192 1.324 50 30 BDEARN O/N=C/C(/C=N/O)=NNc1ccccc1 ZINC000097947786 384579309 /nfs/dbraw/zinc/57/93/09/384579309.db2.gz GLLXEPRJNSLUNP-JMQWPVDRSA-N 0 0 206.205 1.375 50 30 BDEARN COc1cc(/C(C)=N\O)cc(OC)c1OC ZINC000100164194 384621012 /nfs/dbraw/zinc/62/10/12/384621012.db2.gz LGCDHCGMGDSSIO-GHXNOFRVSA-N 0 0 225.244 1.911 50 30 BDEARN N#Cc1cccc(Cn2ccnc2)c1F ZINC000146362617 384651448 /nfs/dbraw/zinc/65/14/48/384651448.db2.gz MNAYMXCPSYJNOO-UHFFFAOYSA-N 0 0 201.204 1.942 50 30 BDEARN O=C1CCCC(=O)C1=CNCc1ccccc1 ZINC000100918108 384658205 /nfs/dbraw/zinc/65/82/05/384658205.db2.gz FBPZOSSSYCMJRT-UHFFFAOYSA-N 0 0 229.279 1.982 50 30 BDEARN COC(=O)c1c(C)c(OC)ccc1C#N ZINC000071789010 384698620 /nfs/dbraw/zinc/69/86/20/384698620.db2.gz WPXGTTINFFCURX-UHFFFAOYSA-N 0 0 205.213 1.662 50 30 BDEARN c1ccc([C@@H]2OC[C@H]3OC[C@@H]4O[C@@H]4[C@@H]3O2)cc1 ZINC000022056732 384727130 /nfs/dbraw/zinc/72/71/30/384727130.db2.gz BYKNJRIVJRIKQC-RXGFPQBGSA-N 0 0 234.251 1.267 50 30 in-vitro BDEARN C=CCNc1cnn(CC(C)=O)c(=O)c1Cl ZINC000004042711 384854218 /nfs/dbraw/zinc/85/42/18/384854218.db2.gz FZXDRWCPUGOMKQ-UHFFFAOYSA-N 0 0 241.678 1.084 50 30 BDEARN COC(=O)[C@@H](C)N(C)Cc1cccc(C#N)c1 ZINC000061948145 385002676 /nfs/dbraw/zinc/00/26/76/385002676.db2.gz JZUBHBVADSKPHC-SNVBAGLBSA-N 0 0 232.283 1.552 50 30 BDEARN C[C@H](CC#N)NC(=O)Cc1cn2ccsc2n1 ZINC000058393873 385004632 /nfs/dbraw/zinc/00/46/32/385004632.db2.gz KXKTWSQLKAMQLU-MRVPVSSYSA-N 0 0 248.311 1.357 50 30 BDEARN CCc1ccc(S(=O)(=O)N(C)CC#N)cc1 ZINC000034254082 385120289 /nfs/dbraw/zinc/12/02/89/385120289.db2.gz DGQQASNVIMRQIZ-UHFFFAOYSA-N 0 0 238.312 1.393 50 30 BDEARN CO[C@@H](C)C(=O)N[C@@H](C#N)C1CCCCC1 ZINC000096451384 385174997 /nfs/dbraw/zinc/17/49/97/385174997.db2.gz FFVLQKHESHZDBR-ONGXEEELSA-N 0 0 224.304 1.610 50 30 BDEARN C/N=C/c1cc2ccc(C)cc2[nH]c1=O ZINC000013788182 385417482 /nfs/dbraw/zinc/41/74/82/385417482.db2.gz NDJVOAWJTOLVMB-NTUHNPAUSA-N 0 0 200.241 1.885 50 30 BDEARN N#CCC(=O)N1CCc2ccc(F)c(F)c21 ZINC000334774731 385828015 /nfs/dbraw/zinc/82/80/15/385828015.db2.gz LCGCGDMBYPOMBN-UHFFFAOYSA-N 0 0 222.194 1.768 50 30 BDEARN O=C([O-])C[n+]1ccc(-c2ccccc2)cc1 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/nfs/dbraw/zinc/37/80/11/384378011.db2.gz CIUIODVWIYBRRS-UHFFFAOYSA-N 0 0 240.266 1.969 50 30 BDEARN CC(C)(C)OC(=O)N1CCC[C@](O)(CS)C1 ZINC000076691941 384382072 /nfs/dbraw/zinc/38/20/72/384382072.db2.gz YKOOSBVOKAYLHK-LLVKDONJSA-N 0 0 247.360 1.678 50 30 BDEARN C=CCNS(=O)(=O)c1ccc(C)cc1OC ZINC000036638845 384385300 /nfs/dbraw/zinc/38/53/00/384385300.db2.gz SIZXMACGKNZOMC-UHFFFAOYSA-N 0 0 241.312 1.468 50 30 BDEARN Cc1nc(C#N)c(C#N)n1C[C@H]1CCCO1 ZINC000135479136 384447638 /nfs/dbraw/zinc/44/76/38/384447638.db2.gz VGBFADBCTICMHE-SECBINFHSA-N 0 0 216.244 1.114 50 30 BDEARN COC(=O)[C@H](C#N)Cc1ccccc1F ZINC000049813648 384568174 /nfs/dbraw/zinc/56/81/74/384568174.db2.gz SRPVOGCOJSGGBW-VIFPVBQESA-N 0 0 207.204 1.681 50 30 BDEARN COC(=O)[C@H]1C(=O)CC(=O)C[C@H]1c1ccccc1 ZINC000098044957 384586872 /nfs/dbraw/zinc/58/68/72/384586872.db2.gz LKFZUQQAAOFZFT-WCQYABFASA-N 0 0 246.262 1.974 50 30 BDEARN N#CCS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000020223230 384603098 /nfs/dbraw/zinc/60/30/98/384603098.db2.gz 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1.956 50 30 BDEARN CN(C)c1ccccc1CN(C)CC#N ZINC000072596806 384918226 /nfs/dbraw/zinc/91/82/26/384918226.db2.gz GHHVXHRAEDZKIU-UHFFFAOYSA-N 0 0 203.289 1.708 50 30 BDEARN N#Cc1ccc(-n2ccc([N+](=O)[O-])n2)nc1 ZINC000057990951 384942621 /nfs/dbraw/zinc/94/26/21/384942621.db2.gz SLZIWUPQSYLKQQ-UHFFFAOYSA-N 0 0 215.172 1.047 50 30 BDEARN N#CCSc1nnc(N2CCCC2)n1C1CC1 ZINC000058061260 384983560 /nfs/dbraw/zinc/98/35/60/384983560.db2.gz IULDGQWZTLZSLY-UHFFFAOYSA-N 0 0 249.343 1.829 50 30 BDEARN Cc1noc2ncc(C(=O)N(C)CCC#N)cc12 ZINC000058365239 385000809 /nfs/dbraw/zinc/00/08/09/385000809.db2.gz MKSMSKXAHNYGTD-UHFFFAOYSA-N 0 0 244.254 1.517 50 30 BDEARN C=CCCC(=O)NC[C@@](C)(O)Cc1ccco1 ZINC000206611249 385115055 /nfs/dbraw/zinc/11/50/55/385115055.db2.gz XXWJOXCMIDQAKU-ZDUSSCGKSA-N 0 0 237.299 1.656 50 30 BDEARN C#C[C@@H](C)OC(=O)c1ccc(CNC(C)=O)cc1 ZINC000096442437 385168692 /nfs/dbraw/zinc/16/86/92/385168692.db2.gz PVZTXHMTBACFBX-SNVBAGLBSA-N 0 0 245.278 1.501 50 30 BDEARN O=C(Nc1nn[nH]n1)c1ccccc1Cl 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N#Cc1ccc(NC(=O)N2CCC[C@@H]2CO)cc1 ZINC000042434396 181118356 /nfs/dbraw/zinc/11/83/56/181118356.db2.gz WMONVCJNVSLJTR-GFCCVEGCSA-N 0 0 245.282 1.547 50 30 BDEARN N#Cc1ccc(OCC(=O)N2CCCC2)cc1 ZINC000003288017 181127222 /nfs/dbraw/zinc/12/72/22/181127222.db2.gz GZZXBCUPEFGTRE-UHFFFAOYSA-N 0 0 230.267 1.559 50 30 BDEARN N#Cc1ccc([C@H]2CCC(=O)CC2=O)cc1 ZINC000100938543 181129830 /nfs/dbraw/zinc/12/98/30/181129830.db2.gz JNKNSZACCQOMMS-GFCCVEGCSA-N 0 0 213.236 1.964 50 30 BDEARN N#Cc1cccc(C(=O)N2CCSCC2)c1 ZINC000020257339 181135949 /nfs/dbraw/zinc/13/59/49/181135949.db2.gz NLEKTYXQYLUTRR-UHFFFAOYSA-N 0 0 232.308 1.747 50 30 BDEARN N#Cc1ccccc1CN1CCn2ccnc2C1 ZINC000097201452 181146170 /nfs/dbraw/zinc/14/61/70/181146170.db2.gz GHFZALBAUJLDKS-UHFFFAOYSA-N 0 0 238.294 1.771 50 30 BDEARN N#Cc1ncn(CCOc2cccc(C#N)c2)n1 ZINC000048598046 181143329 /nfs/dbraw/zinc/14/33/29/181143329.db2.gz OUSHIGBTMQHBMO-UHFFFAOYSA-N 0 0 239.238 1.100 50 30 BDEARN N#Cc1ccccc1CN1CC(n2cccn2)C1 ZINC000069876549 181145409 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30 BDEARN Nc1n[nH]c(N=Cc2ccccc2F)n1 ZINC000252625946 364325777 /nfs/dbraw/zinc/32/57/77/364325777.db2.gz QSQZGHDOUNPRPA-UHFFFAOYSA-N 0 0 205.196 1.277 50 30 BDEARN Cn1cc(C=NNc2ccccc2)c([N+](=O)[O-])n1 ZINC000252627935 364361691 /nfs/dbraw/zinc/36/16/91/364361691.db2.gz SEJSATVHTRYRPP-UHFFFAOYSA-N 0 0 245.242 1.774 50 30 BDEARN O=[N+]([O-])c1ccc(N=NC=C2COCCO2)cc1 ZINC000252634213 364625148 /nfs/dbraw/zinc/62/51/48/364625148.db2.gz WLCPQZLAKIBIRT-UHFFFAOYSA-N 0 0 249.226 1.881 50 30 BDEARN N#CCNC(=O)Cc1ccc(F)cc1Cl ZINC000156179840 326221297 /nfs/dbraw/zinc/22/12/97/326221297.db2.gz QGNRXYLZPFGJCR-UHFFFAOYSA-N 0 0 226.638 1.661 50 30 BDEARN COCc1c(C#N)c(Cl)nc(C)c1[N+](=O)[O-] ZINC000000059426 369353953 /nfs/dbraw/zinc/35/39/53/369353953.db2.gz KGHLPTCKXVCLBS-UHFFFAOYSA-N 0 0 241.634 1.970 50 30 BDEARN N#Cc1ccc(Nc2nccc(=O)[nH]2)cc1 ZINC000008700471 370355789 /nfs/dbraw/zinc/35/57/89/370355789.db2.gz BBNOJNASJQRRSH-UHFFFAOYSA-N 0 0 212.212 1.385 50 30 BDEARN C#CC[C@H](OC(=O)c1n[nH]c2c1CCC2)C1CC1 ZINC000079024003 371174585 /nfs/dbraw/zinc/17/45/85/371174585.db2.gz BGZLAQNAOVHUHH-LBPRGKRZSA-N 0 0 244.294 1.857 50 30 BDEARN C#CC[C@H](C)NC(=O)[C@@H](O)Cc1ccccc1 ZINC000390834271 371240102 /nfs/dbraw/zinc/24/01/02/371240102.db2.gz VNHXZMDAIRDEKK-AAEUAGOBSA-N 0 0 231.295 1.118 50 30 BDEARN C=C(C)COCCNC(=O)Cc1cccc(O)c1 ZINC000095417488 371280397 /nfs/dbraw/zinc/28/03/97/371280397.db2.gz GYAPGJVMNXPWJA-UHFFFAOYSA-N 0 0 249.310 1.644 50 30 BDEARN C=CCn1cnc2cc(OC)c(OC)cc2c1=O ZINC000020763657 371320165 /nfs/dbraw/zinc/32/01/65/371320165.db2.gz QRMVZJBOVLKROS-UHFFFAOYSA-N 0 0 246.266 1.600 50 30 biogenic BDEARN Cc1nc(NCc2cccc(C#N)c2)n(C)n1 ZINC000162499568 371699617 /nfs/dbraw/zinc/69/96/17/371699617.db2.gz BXADEFWMXUQOMF-UHFFFAOYSA-N 0 0 227.271 1.607 50 30 BDEARN Oc1ccc(C=NNC2=NCCCCC2)cc1O ZINC000606375694 372096905 /nfs/dbraw/zinc/09/69/05/372096905.db2.gz LPFNAASVVVTKQI-UHFFFAOYSA-N 0 0 247.298 1.994 50 30 BDEARN Cc1cnn(C)c1C(=O)Nc1sccc1C#N ZINC000038506434 372687951 /nfs/dbraw/zinc/68/79/51/372687951.db2.gz CQEXGEFSXHGLPX-UHFFFAOYSA-N 0 0 246.295 1.914 50 30 BDEARN N#CCN1CCCC[C@@H]1Cn1cccn1 ZINC000071875231 374319675 /nfs/dbraw/zinc/31/96/75/374319675.db2.gz UAODREXDMJLMFM-LLVKDONJSA-N 0 0 204.277 1.261 50 30 BDEARN Oc1ccc(C=NNc2ccccn2)c(O)c1 ZINC000004737981 183265662 /nfs/dbraw/zinc/26/56/62/183265662.db2.gz NBSWRIBXGWRHMO-RIYZIHGNSA-N 0 0 229.239 1.939 50 30 BDEARN c1cc(OC[C@H]2CO2)cc(OC[C@@H]2CO2)c1 ZINC000012359983 183358496 /nfs/dbraw/zinc/35/84/96/183358496.db2.gz WPYCRFCQABTEKC-TXEJJXNPSA-N 0 0 222.240 1.242 50 30 in-vitro BDEARN c1cc(COC[C@@H]2CO2)cc2c1OCO2 ZINC000003389532 183369802 /nfs/dbraw/zinc/36/98/02/183369802.db2.gz NZLSEGOANYTJBP-SECBINFHSA-N 0 0 208.213 1.331 50 30 BDEARN C[C@]1(CO)CSC(Nc2cccnc2)=N1 ZINC000000074277 383823150 /nfs/dbraw/zinc/82/31/50/383823150.db2.gz JPPHFWOROHJVQR-JTQLQIEISA-N 0 0 223.301 1.157 50 30 BDEARN Cc1ccc(F)c(S(=O)(=O)CC#N)c1 ZINC000067172793 383913438 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N#CCN1CCCN(c2ccc(C#N)cc2)CC1 ZINC000049442815 411238555 /nfs/dbraw/zinc/23/85/55/411238555.db2.gz IJTLHJYGXCPLBY-UHFFFAOYSA-N 0 0 240.310 1.594 50 30 BDEARN C=C1C(=O)NN[C@H](c2ccccc2)C(=O)C1C ZINC000003203919 168080903 /nfs/dbraw/zinc/08/09/03/168080903.db2.gz ZIIQOZVMWKDESB-LLVKDONJSA-N 0 0 230.267 1.268 50 30 BDEARN CC1=CC(=O)C(=CNCc2ccco2)C(=O)O1 ZINC000005956870 168091309 /nfs/dbraw/zinc/09/13/09/168091309.db2.gz MUIADLUUMLMIME-YFHOEESVSA-N 0 0 233.223 1.283 50 30 BDEARN CCOC(=O)/C(=C/N(C)C)C(=O)c1ccccc1 ZINC000036421739 170180351 /nfs/dbraw/zinc/18/03/51/170180351.db2.gz YBFKACALUIUGHN-ZRDIBKRKSA-N 0 0 247.294 1.878 50 30 BDEARN CCOC(=O)C(=O)C=CNc1cccc(OC)c1 ZINC000100206639 170183621 /nfs/dbraw/zinc/18/36/21/170183621.db2.gz VSUNXCVURZSUJJ-BQYQJAHWSA-N 0 0 249.266 1.753 50 30 BDEARN CCOC(=O)C(=O)c1ccccc1C#N ZINC000002245425 170185110 /nfs/dbraw/zinc/18/51/10/170185110.db2.gz VXIBICBTKBZBPW-UHFFFAOYSA-N 0 0 203.197 1.304 50 30 BDEARN CCOC(=O)CC(=O)C[C@@H]1C(=O)C=C(C)[C@H]1C ZINC000045028110 170193060 /nfs/dbraw/zinc/19/30/60/170193060.db2.gz HMNGYYNWYHZVGT-KOLCDFICSA-N 0 0 238.283 1.680 50 30 BDEARN CCOC(=O)C(C#N)=C(O)C=Cc1ccccc1 ZINC000003086263 170244777 /nfs/dbraw/zinc/24/47/77/170244777.db2.gz CVPFLDSQIIUCJD-BCPZQOPPSA-N 0 0 243.262 1.972 50 30 BDEARN CCOC(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-] ZINC000000169129 170245631 /nfs/dbraw/zinc/24/56/31/170245631.db2.gz JUGQARWTQZEZRI-VIFPVBQESA-N 0 0 234.211 1.765 50 30 in-vitro BDEARN CCOC(=O)[C@]1(C)O[C@@]12CCO[C@@H](C)C2 ZINC000012652929 170285829 /nfs/dbraw/zinc/28/58/29/170285829.db2.gz QRRLJOPJLWRZQP-INTQDDNPSA-N 0 0 214.261 1.276 50 30 biogenic BDEARN CCOC(=O)c1cc(OC)ccc1C#N ZINC000000150840 170293048 /nfs/dbraw/zinc/29/30/48/170293048.db2.gz ZYGMTJHMXBDIIZ-UHFFFAOYSA-N 0 0 205.213 1.744 50 30 BDEARN CCOC(=O)c1cnc2c(C#N)cnn2c1C ZINC000000077146 170301999 /nfs/dbraw/zinc/30/19/99/170301999.db2.gz ZAGMWHIPZBPEAT-UHFFFAOYSA-N 0 0 230.227 1.086 50 30 BDEARN CCOCCCNc1ccc(C#N)nc1 ZINC000131881278 170384229 /nfs/dbraw/zinc/38/42/29/170384229.db2.gz NZQHAMDCBTUAQG-UHFFFAOYSA-N 0 0 205.261 1.792 50 30 BDEARN CC[C@@H]1CN(CCC#N)[C@H](CC)CN1CCC#N ZINC000077318758 171078131 /nfs/dbraw/zinc/07/81/31/171078131.db2.gz RZTFVOGRPPFKHB-ZIAGYGMSSA-N 0 0 248.374 1.989 50 30 BDEARN CC[C@H](C#N)NC(=O)/C=C\c1ccc(C#N)cc1 ZINC000096315826 171219505 /nfs/dbraw/zinc/21/95/05/171219505.db2.gz OXNBDIYGZDGNBN-MEJMFZKBSA-N 0 0 239.278 1.990 50 30 BDEARN CC[C@H](C)[C@H](O)CNc1nccnc1C#N ZINC000264810313 171403239 /nfs/dbraw/zinc/40/32/39/171403239.db2.gz OTARKVQIIWTIQB-WCBMZHEXSA-N 0 0 220.276 1.167 50 30 BDEARN CCc1nc2n(c(=O)c1C#N)CCCS2 ZINC000005607368 172013208 /nfs/dbraw/zinc/01/32/08/172013208.db2.gz WUULDOJGYFDKAC-UHFFFAOYSA-N 0 0 221.285 1.173 50 30 BDEARN CN(C)/C=C/C(=O)c1cccc([N+](=O)[O-])c1 ZINC000000096072 172351025 /nfs/dbraw/zinc/35/10/25/172351025.db2.gz CNGBILRLACOBKO-VOTSOKGWSA-N 0 0 220.228 1.853 50 30 BDEARN CN(CC#N)C(=O)c1cc2ccccc2n1C ZINC000064551836 172600958 /nfs/dbraw/zinc/60/09/58/172600958.db2.gz WDDRFGTXJCLKIE-UHFFFAOYSA-N 0 0 227.267 1.774 50 30 BDEARN CN1CCc2nc3sc(C#N)c(N)c3cc2C1 ZINC000020661111 173174598 /nfs/dbraw/zinc/17/45/98/173174598.db2.gz LQOHZCCLCRXXQV-UHFFFAOYSA-N 0 0 244.323 1.738 50 30 BDEARN CN1C[C@H](C#N)[C@]2(O)c3ccccc3CC[C@@H]2C1 ZINC000013151250 173189949 /nfs/dbraw/zinc/18/99/49/173189949.db2.gz NLKVUWURUUEGKV-IPYPFGDCSA-N 0 0 242.322 1.522 50 30 biogenic,in-vitro BDEARN CNC(=O)/N=C1\SCCN1c1ccccc1 ZINC000002546652 173211927 /nfs/dbraw/zinc/21/19/27/173211927.db2.gz SYYZLBCVHXFRID-QBFSEMIESA-N 0 0 235.312 1.935 50 30 BDEARN CNC(=O)Cn1cc(C#N)c2ccccc21 ZINC000000253186 173284048 /nfs/dbraw/zinc/28/40/48/173284048.db2.gz AQCZBQYVQWNQHI-UHFFFAOYSA-N 0 0 213.240 1.259 50 30 BDEARN COC(=O)C(O)=CC(=O)c1ccc(OC)cc1 ZINC000100721167 173495253 /nfs/dbraw/zinc/49/52/53/173495253.db2.gz RPIBQMMONXDJAL-YRNVUSSQSA-N 0 0 236.223 1.493 50 30 biogenic BDEARN COC(=O)c1ccc(/C=C/C(=O)OCC#N)cc1 ZINC000007780006 173867663 /nfs/dbraw/zinc/86/76/63/173867663.db2.gz HPGODQFWNBFEPQ-QPJJXVBHSA-N 0 0 245.234 1.553 50 30 BDEARN COCC1(CNC(=O)c2cc(C#N)c[nH]2)CCC1 ZINC000282999616 174102169 /nfs/dbraw/zinc/10/21/69/174102169.db2.gz YSPGBKPOPXICNI-UHFFFAOYSA-N 0 0 247.298 1.433 50 30 BDEARN COCCNc1nnc(S[C@@H](C)C#N)s1 ZINC000006427596 174342996 /nfs/dbraw/zinc/34/29/96/174342996.db2.gz UDMJQOIOFQFITK-LURJTMIESA-N 0 0 244.345 1.601 50 30 BDEARN COc1cc2c(cc1OC)C(=CC#N)NCC2 ZINC000100244865 175024517 /nfs/dbraw/zinc/02/45/17/175024517.db2.gz FIIFYAUIXKFDEZ-UHFFFAOYSA-N 0 0 230.267 1.963 50 30 BDEARN COc1ccc(-c2cc(C#N)nc(NN)n2)cc1 ZINC000001294209 175031120 /nfs/dbraw/zinc/03/11/20/175031120.db2.gz WENPCONYQSAASW-UHFFFAOYSA-N 0 0 241.254 1.309 50 30 BDEARN COc1ccc(-c2nc(C#N)c(NN)o2)cc1 ZINC000034633385 175038622 /nfs/dbraw/zinc/03/86/22/175038622.db2.gz DGVKLUPMKNFVDT-UHFFFAOYSA-N 0 0 230.227 1.507 50 30 BDEARN COc1ccc(Br)cc1C(=O)NO ZINC000226290395 175051377 /nfs/dbraw/zinc/05/13/77/175051377.db2.gz VNHHXUCGWDKBJU-UHFFFAOYSA-N 0 0 246.060 1.577 50 30 BDEARN COc1ccc(NN=C(C(C)=O)C(C)=O)cc1 ZINC000000137376 175153124 /nfs/dbraw/zinc/15/31/24/175153124.db2.gz WYZOMYNKBBYESA-UHFFFAOYSA-N 0 0 234.255 1.641 50 30 BDEARN COc1cccc(OC)c1OC[C@@H]1CO1 ZINC000002046413 175282644 /nfs/dbraw/zinc/28/26/44/175282644.db2.gz GTPYUQMUVPCWKN-QMMMGPOBSA-N 0 0 210.229 1.481 50 30 BDEARN COc1ccnc(NCc2cccnc2)c1C#N ZINC000001401885 175366437 /nfs/dbraw/zinc/36/64/37/175366437.db2.gz YZTZNPDIKKDNPU-UHFFFAOYSA-N 0 0 240.266 1.969 50 30 BDEARN C[C@@H](C#N)CNC(=O)Cc1ccccc1O ZINC000093412381 175596525 /nfs/dbraw/zinc/59/65/25/175596525.db2.gz UHKNGJFSKNRQSA-VIFPVBQESA-N 0 0 218.256 1.211 50 30 BDEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)/C=C/N(C)C ZINC000003134328 176003620 /nfs/dbraw/zinc/00/36/20/176003620.db2.gz ACLQWJMVPLTPKF-ANYFNZRUSA-N 0 0 244.294 1.970 50 30 BDEARN C[C@H](C#N)CNC(=O)/C=C/c1ccccc1 ZINC000071893487 176552471 /nfs/dbraw/zinc/55/24/71/176552471.db2.gz ZWTWCBIMTVJKKF-WSKFYRRCSA-N 0 0 214.268 1.976 50 30 BDEARN C[C@H](C#N)NC(=O)c1ccc(N2CCCC2)nc1 ZINC000069529537 176555609 /nfs/dbraw/zinc/55/56/09/176555609.db2.gz MGKIFHVIETWXLV-SNVBAGLBSA-N 0 0 244.298 1.324 50 30 BDEARN C[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H](C)CO1 ZINC000035208118 177227030 /nfs/dbraw/zinc/22/70/30/177227030.db2.gz XNCFLRFHKLSEPF-QWRGUYRKSA-N 0 0 244.294 1.808 50 30 BDEARN C[C@]1(/N=C/c2ccccc2)CCS(=O)(=O)C1 ZINC000005677032 177452502 /nfs/dbraw/zinc/45/25/02/177452502.db2.gz HERAGWBHSWNJPZ-OQZOHAQUSA-N 0 0 237.324 1.683 50 30 BDEARN C#CCNC(=O)N(C)Cc1csc(C)n1 ZINC000049396848 585037110 /nfs/dbraw/zinc/03/71/10/585037110.db2.gz NVBSTSQPVCKSNT-UHFFFAOYSA-N 0 0 223.301 1.226 50 30 BDEARN CCOC(Cn1c(C)nc(C#N)c1C#N)OCC ZINC000097104469 487832178 /nfs/dbraw/zinc/83/21/78/487832178.db2.gz NXDFLGOGBCVXNQ-UHFFFAOYSA-N 0 0 248.286 1.334 50 30 BDEARN CC(C)(C)OC(=O)N1CCCC[C@@H]1C=O ZINC000002577449 322811293 /nfs/dbraw/zinc/81/12/93/322811293.db2.gz KZNDGAGWQPGYTB-SECBINFHSA-N 0 0 213.277 1.975 50 30 BDEARN CC#CCCN1C(=O)N[C@@H](CCSC)C1=O ZINC000154832469 323149561 /nfs/dbraw/zinc/14/95/61/323149561.db2.gz FNPGUHMYHLZPOY-VIFPVBQESA-N 0 0 240.328 1.073 50 30 BDEARN N#Cc1ccc2c(c1)C(=O)c1nsnc1C2=O ZINC000038918939 323236290 /nfs/dbraw/zinc/23/62/90/323236290.db2.gz KMWQHJDYCDPDNA-UHFFFAOYSA-N 0 0 241.231 1.185 50 30 BDEARN N#Cc1ncn(Cc2cccc(F)c2F)n1 ZINC000014144361 487959019 /nfs/dbraw/zinc/95/90/19/487959019.db2.gz ANNMVNLQLKLTEA-UHFFFAOYSA-N 0 0 220.182 1.476 50 30 BDEARN C=CCOC(=O)[C@H](C)NC(=O)c1cccs1 ZINC000084098886 488004461 /nfs/dbraw/zinc/00/44/61/488004461.db2.gz IYLOHWLJPCEBMW-QMMMGPOBSA-N 0 0 239.296 1.596 50 30 BDEARN COc1cc(C(=O)CC#N)c(OC)c2c1OCO2 ZINC000085341713 488161301 /nfs/dbraw/zinc/16/13/01/488161301.db2.gz QKUNKDXWHUQKSS-UHFFFAOYSA-N 0 0 249.222 1.529 50 30 BDEARN C#CCNC(=O)N(CCC)CCc1ccccn1 ZINC000078550632 518276863 /nfs/dbraw/zinc/27/68/63/518276863.db2.gz JSNPYOUCCCWAKZ-UHFFFAOYSA-N 0 0 245.326 1.679 50 30 BDEARN C=CC(=O)NC[C@@H](Cc1cnn(C)c1)C(N)=O ZINC000328599901 518655012 /nfs/dbraw/zinc/65/50/12/518655012.db2.gz UHOYFPURHKUMNY-SECBINFHSA-N 0 0 236.275 1.257 50 30 BDEARN CC(C)(C)OC(=O)N1CC[C@](F)(C=O)C1 ZINC000114699001 518815432 /nfs/dbraw/zinc/81/54/32/518815432.db2.gz MPYNWEUJDBXJRL-SNVBAGLBSA-N 0 0 217.240 1.534 50 30 BDEARN CC(=NNC(N)=S)c1ccc(C)cc1 ZINC000252504681 519351735 /nfs/dbraw/zinc/35/17/35/519351735.db2.gz CLXMWTWYQLEKAI-UHFFFAOYSA-N 0 0 207.302 1.552 50 30 BDEARN CCOC(=O)[C@@H](CS)NC(=O)OC(C)(C)C ZINC000003997611 521066176 /nfs/dbraw/zinc/06/61/76/521066176.db2.gz ZJZLASCAYWETRX-SSDOTTSWSA-N 0 0 249.332 1.373 50 30 BDEARN COC(=O)CCCN1CCCC(C)(C)[C@@H]1C#N ZINC000390835619 523015337 /nfs/dbraw/zinc/01/53/37/523015337.db2.gz SNMMEKXRCHMJBF-NSHDSACASA-N 0 0 238.331 1.954 50 30 BDEARN C[C@H](CNc1ccc(C#N)cn1)Cn1cccn1 ZINC000058415368 524505537 /nfs/dbraw/zinc/50/55/37/524505537.db2.gz JYHLFHWTGQPULT-LLVKDONJSA-N 0 0 241.298 1.898 50 30 BDEARN N#CCCN(CCC#N)C(=O)CCc1ccco1 ZINC000058313669 526452912 /nfs/dbraw/zinc/45/29/12/526452912.db2.gz OCVXDTDTWMJMPY-UHFFFAOYSA-N 0 0 245.282 1.868 50 30 BDEARN NC(=S)NN=C/C=C\c1ccccc1 ZINC000252463695 527109904 /nfs/dbraw/zinc/10/99/04/527109904.db2.gz SHUQFXIRXYXNOZ-RMPRAXAASA-N 0 0 205.286 1.519 50 30 BDEARN C=C1CCC(C(=O)N2CC(n3cncn3)C2)CC1 ZINC000896116604 583771929 /nfs/dbraw/zinc/77/19/29/583771929.db2.gz MBTJCUXPTLSHSJ-UHFFFAOYSA-N 0 0 246.314 1.408 50 30 BDEARN CC(=O)Oc1ccc(OC(C)=O)c(C#N)c1C#N ZINC000000057574 591852589 /nfs/dbraw/zinc/85/25/89/591852589.db2.gz VXDCGBVAZDYTFK-UHFFFAOYSA-N 0 0 244.206 1.281 50 30 in-vitro BDEARN CC(=O)Nc1cccc(C#Cc2cnn(C)c2)c1 ZINC000888096425 635372459 /nfs/dbraw/zinc/37/24/59/635372459.db2.gz UWJHSAQTMMZFEA-UHFFFAOYSA-N 0 0 239.278 1.778 50 30 BDEARN Cc1cc(C#N)ccc1N1CC[C@H](O)C1 ZINC000061707370 640988576 /nfs/dbraw/zinc/98/85/76/640988576.db2.gz JWPPSCTYLKGYFM-NSHDSACASA-N 0 0 202.257 1.438 50 30 BDEARN C[C@H](C#N)Sc1nc(N)cc(N)c1C#N ZINC000036397962 642516078 /nfs/dbraw/zinc/51/60/78/642516078.db2.gz 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/nfs/dbraw/zinc/32/02/33/371320233.db2.gz PVEZNNIDZPMXLN-SECBINFHSA-N 0 0 246.266 1.476 50 30 biogenic BDEARN Cc1cc(=O)n(CC#N)c(N2CCCCC2)n1 ZINC000022451233 371543603 /nfs/dbraw/zinc/54/36/03/371543603.db2.gz KBBLXCJGYHIHIG-UHFFFAOYSA-N 0 0 232.287 1.066 50 30 BDEARN CSc1sc2c(nc(N)nc2N)c1C#N ZINC000002490007 371558785 /nfs/dbraw/zinc/55/87/85/371558785.db2.gz OKZPACKGVPKZMC-UHFFFAOYSA-N 0 0 237.313 1.449 50 30 BDEARN C=CCOC(=O)c1ccc(-n2cncn2)nc1 ZINC000003050988 371859233 /nfs/dbraw/zinc/85/92/33/371859233.db2.gz GLVXZILJTXOHJN-UHFFFAOYSA-N 0 0 230.227 1.005 50 30 BDEARN CCCCNC(=O)C(=O)Nc1ccccc1C#N ZINC000005184043 168836945 /nfs/dbraw/zinc/83/69/45/168836945.db2.gz QXXVWEMEYBEOHI-UHFFFAOYSA-N 0 0 245.282 1.413 50 30 BDEARN CCCCOS(=O)(=O)OCCCC ZINC000002031656 168908135 /nfs/dbraw/zinc/90/81/35/168908135.db2.gz LMEDOLJKVASKTP-UHFFFAOYSA-N 0 0 210.295 1.865 50 30 BDEARN O=S1(=O)CC[C@H](/N=C/c2ccc(F)cc2)C1 ZINC000016741265 182912809 /nfs/dbraw/zinc/91/28/09/182912809.db2.gz GNKKVRFKRMBLSP-DELQEKLWSA-N 0 0 241.287 1.432 50 30 BDEARN OCCN/N=C/c1c(Cl)cccc1Cl ZINC000071778014 183071954 /nfs/dbraw/zinc/07/19/54/183071954.db2.gz DARNOOOPSNLXKQ-AWNIVKPZSA-N 0 0 233.098 1.909 50 30 BDEARN CCCOS(=O)(=O)c1ccccc1 ZINC000001666651 169311013 /nfs/dbraw/zinc/31/10/13/169311013.db2.gz OCNPXKLQSGAGKT-UHFFFAOYSA-N 0 0 200.259 1.802 50 30 in-vitro BDEARN CC(C)(C)OC(=O)N1CCC(O)=C(C=O)C1 ZINC000100069062 166645513 /nfs/dbraw/zinc/64/55/13/166645513.db2.gz ZKIQUKVRBZWAMF-MRVPVSSYSA-N 0 0 227.260 1.011 50 30 BDEARN CC(C)(C)OC(=O)N1CCOC[C@]2(CO2)C1 ZINC000148851267 166651082 /nfs/dbraw/zinc/65/10/82/166651082.db2.gz FRFINYDYCUOIEK-NSHDSACASA-N 0 0 229.276 1.023 50 30 BDEARN CC(C)(C)OC(=O)[C@H](C#N)c1cnccn1 ZINC000012505562 166673472 /nfs/dbraw/zinc/67/34/72/166673472.db2.gz LWVNNGDSNSDZKD-MRVPVSSYSA-N 0 0 219.244 1.425 50 30 BDEARN COC(=O)C(=O)/C=C/c1ccc(OC)cc1 ZINC000001603125 383911587 /nfs/dbraw/zinc/91/15/87/383911587.db2.gz PYDDGUYDXOJSJA-VMPITWQZSA-N 0 0 220.224 1.451 50 30 BDEARN C=CCNS(=O)(=O)c1ccc(F)cc1 ZINC000002627805 383982163 /nfs/dbraw/zinc/98/21/63/383982163.db2.gz JTNIGIRUNVSLMQ-UHFFFAOYSA-N 0 0 215.249 1.290 50 30 BDEARN C=CCOC(=O)NCCCCCCO ZINC000002386842 383961757 /nfs/dbraw/zinc/96/17/57/383961757.db2.gz FQFRACFUQCJOMP-UHFFFAOYSA-N 0 0 201.266 1.451 50 30 BDEARN COc1ccc(CC#N)c(OC)c1OC ZINC000002528055 383971036 /nfs/dbraw/zinc/97/10/36/383971036.db2.gz RZVUKELRMABJPI-UHFFFAOYSA-N 0 0 207.229 1.778 50 30 BDEARN CO/N=C/CC(=O)c1ccc(OC)cc1 ZINC000004038834 384035416 /nfs/dbraw/zinc/03/54/16/384035416.db2.gz USRFETHLUHIBCX-XYOKQWHBSA-N 0 0 207.229 1.900 50 30 BDEARN C=CCNS(=O)(=O)c1cc(C)sc1C ZINC000004653756 384036896 /nfs/dbraw/zinc/03/68/96/384036896.db2.gz WULXHVYGXMZVPX-UHFFFAOYSA-N 0 0 231.342 1.829 50 30 BDEARN COc1ccc(Cn2ccnn2)cc1C#N ZINC000128042271 384105623 /nfs/dbraw/zinc/10/56/23/384105623.db2.gz AJJMYVOSFHGWHY-UHFFFAOYSA-N 0 0 214.228 1.207 50 30 BDEARN CO/N=C/[C@@H](C#N)[C@H]1OC(=O)c2ccccc21 ZINC000005248309 384109637 /nfs/dbraw/zinc/10/96/37/384109637.db2.gz WYFRJKLUFWTNAF-QMGANUGASA-N 0 0 230.223 1.670 50 30 BDEARN COC(=O)[C@@H](C)NCc1ccc(C#N)s1 ZINC000135524452 384165821 /nfs/dbraw/zinc/16/58/21/384165821.db2.gz AYPMIERSZMPTFG-SSDOTTSWSA-N 0 0 224.285 1.271 50 30 BDEARN CCNC(=S)N1C[C@@H](C)O[C@H](C)C1 ZINC000008829834 384221030 /nfs/dbraw/zinc/22/10/30/384221030.db2.gz AKNOKLYPXHYXNV-HTQZYQBOSA-N 0 0 202.323 1.401 50 30 BDEARN N#Cc1ccc(NCC2CCSCC2)nc1N ZINC000408523569 384289204 /nfs/dbraw/zinc/28/92/04/384289204.db2.gz LHQPMSFSSBOKPX-UHFFFAOYSA-N 0 0 248.355 1.512 50 30 BDEARN C#CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C ZINC000109335466 384361979 /nfs/dbraw/zinc/36/19/79/384361979.db2.gz FLDPJIVKCQYTRU-LLVKDONJSA-N 0 0 238.331 1.561 50 30 BDEARN CCc1ccc(C(=O)C=CNCC(=O)OC)cc1 ZINC000100967759 384364762 /nfs/dbraw/zinc/36/47/62/384364762.db2.gz UQXGGZWJEKKMQU-HJWRWDBZSA-N 0 0 247.294 1.708 50 30 BDEARN CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(C=O)C1 ZINC000095942499 384419313 /nfs/dbraw/zinc/41/93/13/384419313.db2.gz PUTOENHGHDTSSY-KCJUWKMLSA-N 0 0 211.261 1.442 50 30 BDEARN CN(Cc1cc(C#N)cs1)Cc1nccn1C ZINC000097139023 384379295 /nfs/dbraw/zinc/37/92/95/384379295.db2.gz ZHCZMDPXLZWEHE-UHFFFAOYSA-N 0 0 246.339 1.985 50 30 BDEARN N#Cc1ccc(CN2CCCC3(C2)OCCO3)o1 ZINC000097139091 384379483 /nfs/dbraw/zinc/37/94/83/384379483.db2.gz ODTVZPSPJQOVRO-UHFFFAOYSA-N 0 0 248.282 1.490 50 30 BDEARN C=CCNS(=O)(=O)c1cc(F)ccc1F ZINC000013330459 384577910 /nfs/dbraw/zinc/57/79/10/384577910.db2.gz NJLAKNDHTCOXQM-UHFFFAOYSA-N 0 0 233.239 1.429 50 30 BDEARN COC(=O)C(=NNc1ccc(C)cc1C)C(C)=O ZINC000100921342 384658056 /nfs/dbraw/zinc/65/80/56/384658056.db2.gz WTAMGWZAHSVEGK-QINSGFPZSA-N 0 0 248.282 1.833 50 30 BDEARN CN(Cc1cnccn1)C[C@@H](C#N)CCC#N ZINC000083867606 384755188 /nfs/dbraw/zinc/75/51/88/384755188.db2.gz HFNLKLZTONFJFV-LLVKDONJSA-N 0 0 229.287 1.352 50 30 BDEARN Cc1nc(NC(=O)Cc2cccnc2)n[nH]1 ZINC000083748472 384757241 /nfs/dbraw/zinc/75/72/41/384757241.db2.gz DVCOBIUCYNVUJC-UHFFFAOYSA-N 0 0 217.232 1.339 50 30 BDEARN Cn1ncnc1NC(=O)[C@@H]1COc2ccccc21 ZINC000095417347 384823228 /nfs/dbraw/zinc/82/32/28/384823228.db2.gz JBCLNXALDJNHAB-SECBINFHSA-N 0 0 244.254 1.579 50 30 BDEARN COC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1 ZINC000103690870 384781691 /nfs/dbraw/zinc/78/16/91/384781691.db2.gz FCMIGMVPLBUGMW-UHFFFAOYSA-N 0 0 242.230 1.565 50 30 BDEARN CC(C)(C)[S@](=O)/N=C/c1cccnc1 ZINC000059127795 385040339 /nfs/dbraw/zinc/04/03/39/385040339.db2.gz BMQNAHRVOYMEED-CEFACKQISA-N 0 0 210.302 1.963 50 30 BDEARN COC(=O)C=C1NC(C)(C)CC12C=CC(=O)C=C2 ZINC000004632256 385109089 /nfs/dbraw/zinc/10/90/89/385109089.db2.gz NYJLCWKSQVCFHH-FLIBITNWSA-N 0 0 247.294 1.497 50 30 BDEARN C#CCN(Cc1ccco1)C(=O)c1cccnc1 ZINC000062898826 385180993 /nfs/dbraw/zinc/18/09/93/385180993.db2.gz SPEKTQODZAXYRX-UHFFFAOYSA-N 0 0 240.262 1.950 50 30 BDEARN CN(CC1(O)CCCC1)c1ccc(C#N)nc1 ZINC000127455636 385207366 /nfs/dbraw/zinc/20/73/66/385207366.db2.gz OGYBGYDXTFUGIN-UHFFFAOYSA-N 0 0 231.299 1.695 50 30 BDEARN N/C(=N/O)c1ccc(F)cc1C(F)(F)F ZINC000167709816 385331912 /nfs/dbraw/zinc/33/19/12/385331912.db2.gz OKMSDQFYSBNVAK-UHFFFAOYSA-N 0 0 222.141 1.939 50 30 BDEARN CNC(=S)NN=C(C)c1ccc(C)o1 ZINC000254870422 385698573 /nfs/dbraw/zinc/69/85/73/385698573.db2.gz WOWWZVGMTGYUJG-UHFFFAOYSA-N 0 0 211.290 1.406 50 30 BDEARN C=CC[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC000038874854 385669544 /nfs/dbraw/zinc/66/95/44/385669544.db2.gz HSASCPKHTQHHLP-NSHDSACASA-N 0 0 205.257 1.458 50 30 BDEARN CCCCNC1=C(N)C(=O)c2ccccc2C1=O ZINC000024979831 386446834 /nfs/dbraw/zinc/44/68/34/386446834.db2.gz VEUPEXRMGBGQAO-UHFFFAOYSA-N 0 0 244.294 1.626 50 30 BDEARN C=CCNc1nnc(SCC(=O)OC)s1 ZINC000005784970 386556904 /nfs/dbraw/zinc/55/69/04/386556904.db2.gz GQFYDOWBYQDXIB-UHFFFAOYSA-N 0 0 245.329 1.401 50 30 BDEARN C#CCNC(=O)c1cc(CC)c(C)s1 ZINC000022761097 386670731 /nfs/dbraw/zinc/67/07/31/386670731.db2.gz PXPFAQNLZCMNNS-UHFFFAOYSA-N 0 0 207.298 1.982 50 30 BDEARN CC#CC[C@@H](CO)NCc1cscn1 ZINC000585117107 386674901 /nfs/dbraw/zinc/67/49/01/386674901.db2.gz QWEFAFPOJHAEJM-VIFPVBQESA-N 0 0 210.302 1.007 50 30 BDEARN CS(=O)(=O)OC12CC3CC(CC(C3)C1)C2 ZINC000004975671 386719821 /nfs/dbraw/zinc/71/98/21/386719821.db2.gz DHINVMZVWZGDAB-UHFFFAOYSA-N 0 0 230.329 1.931 50 30 BDEARN Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N ZINC000100119512 387093634 /nfs/dbraw/zinc/09/36/34/387093634.db2.gz ODPPIAGQLCIUJF-UHFFFAOYSA-N 0 0 223.235 1.961 50 30 BDEARN C#CCNC(=O)N1CCc2cc(OC)ccc21 ZINC000058482590 387190442 /nfs/dbraw/zinc/19/04/42/387190442.db2.gz SQDRODNWXPTWKP-UHFFFAOYSA-N 0 0 230.267 1.401 50 30 BDEARN CS(=O)(=O)OCCOc1ccccc1 ZINC000001747899 387240110 /nfs/dbraw/zinc/24/01/10/387240110.db2.gz CEWGIIZKTNAOIY-UHFFFAOYSA-N 0 0 216.258 1.042 50 30 BDEARN CC(C[C@@]1(O)C(=O)Nc2ccccc21)=NO ZINC000254882983 387346002 /nfs/dbraw/zinc/34/60/02/387346002.db2.gz FMSUHJDSPXJLBK-NSHDSACASA-N 0 0 220.228 1.067 50 30 BDEARN CC(C)C[C@@]1(C)CC(=O)N(CCC#N)C1=O ZINC000077416942 387451583 /nfs/dbraw/zinc/45/15/83/387451583.db2.gz MLPVANZLTGHOQE-LBPRGKRZSA-N 0 0 222.288 1.711 50 30 BDEARN N#CCCN(CCC#N)c1ccncc1 ZINC000100471516 387513699 /nfs/dbraw/zinc/51/36/99/387513699.db2.gz NOBXIFMVFNTKIW-UHFFFAOYSA-N 0 0 200.245 1.715 50 30 BDEARN C[Si](C)(C)C#Cc1ccc2c(n1)OCC(=O)N2 ZINC000169794256 387817424 /nfs/dbraw/zinc/81/74/24/387817424.db2.gz FRBGNSZWKAUYEJ-UHFFFAOYSA-N 0 0 246.342 1.641 50 30 BDEARN C=CCOc1ccc(CN(C)[C@H](C)C(N)=O)cc1 ZINC000006979058 387883836 /nfs/dbraw/zinc/88/38/36/387883836.db2.gz HBQNLNQGYRUQFI-LLVKDONJSA-N 0 0 248.326 1.557 50 30 BDEARN CC#CC(=O)NC[C@@H](c1ccco1)N(C)C ZINC000170614526 388258006 /nfs/dbraw/zinc/25/80/06/388258006.db2.gz LFWLJMVXZPKBRV-JTQLQIEISA-N 0 0 220.272 1.022 50 30 BDEARN CNc1c(C(=O)N(C)CC#N)cccc1[N+](=O)[O-] ZINC000170596215 388239815 /nfs/dbraw/zinc/23/98/15/388239815.db2.gz XHKWHISGJXEIBI-UHFFFAOYSA-N 0 0 248.242 1.232 50 30 BDEARN COc1ccc(C=NN2C(=N)SCC2=O)cc1 ZINC000254730536 388354201 /nfs/dbraw/zinc/35/42/01/388354201.db2.gz UOFUYLRIBJJKGR-UHFFFAOYSA-N 0 0 249.295 1.539 50 30 BDEARN Cc1ccsc1C=NN1CCN(C)CC1 ZINC000254735726 388355050 /nfs/dbraw/zinc/35/50/50/388355050.db2.gz UFDJNLNAPHINKD-UHFFFAOYSA-N 0 0 223.345 1.638 50 30 BDEARN C=CCNC(=S)NN=C(C)c1ccccn1 ZINC000254735926 388355320 /nfs/dbraw/zinc/35/53/20/388355320.db2.gz FDKSOUXJZSXTHD-UHFFFAOYSA-N 0 0 234.328 1.456 50 30 BDEARN Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)C#N)c1 ZINC000089624083 388355697 /nfs/dbraw/zinc/35/56/97/388355697.db2.gz ZOTKPWGKHFSTAD-QMMMGPOBSA-N 0 0 242.275 1.325 50 30 BDEARN CN(CCC#N)[C@H](CCO)c1ccccc1 ZINC000075898134 388364518 /nfs/dbraw/zinc/36/45/18/388364518.db2.gz IVOVQVSEHJSBTF-CYBMUJFWSA-N 0 0 218.300 1.956 50 30 BDEARN CN=c1scc(C)n1N=Cc1ccco1 ZINC000254824596 388370593 /nfs/dbraw/zinc/37/05/93/388370593.db2.gz GRKKKKIKMJOTCY-UHFFFAOYSA-N 0 0 221.285 1.864 50 30 BDEARN CCCc1nn(CCCCC#N)c(=O)o1 ZINC000089960540 388377136 /nfs/dbraw/zinc/37/71/36/388377136.db2.gz QVZKJLLLCGVXJS-UHFFFAOYSA-N 0 0 209.249 1.483 50 30 BDEARN COC(=O)c1cc2ccc(C#N)cc2[nH]1 ZINC000004234989 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CC(=O)N(C)c1cccc(C(=O)/C=C/N(C)C)c1 ZINC000022010618 256522515 /nfs/dbraw/zinc/52/25/15/256522515.db2.gz CWHTXVLCGAQQRA-CMDGGOBGSA-N 0 0 246.310 1.927 50 30 BDEARN Cc1cc(C)nc([C@H](C#N)C(=O)NC(C)C)n1 ZINC000089599262 388354450 /nfs/dbraw/zinc/35/44/50/388354450.db2.gz XGWPNSXXWDWNGW-JTQLQIEISA-N 0 0 232.287 1.225 50 30 BDEARN C=CCNc1nc2nc(C)cc(C)n2n1 ZINC000057505495 388361680 /nfs/dbraw/zinc/36/16/80/388361680.db2.gz YNWSMDBOVPBMTG-UHFFFAOYSA-N 0 0 203.249 1.339 50 30 BDEARN C=CCO[C@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000089941331 388374452 /nfs/dbraw/zinc/37/44/52/388374452.db2.gz CVFANANOAWDFNX-OUAUKWLOSA-N 0 0 227.304 1.213 50 30 BDEARN COC(=O)c1ccc(OC[C@@H]2CO2)c(OC)c1 ZINC000008075014 388401418 /nfs/dbraw/zinc/40/14/18/388401418.db2.gz SRRRXFGBRKQYOV-VIFPVBQESA-N 0 0 238.239 1.259 50 30 BDEARN C=C(Cl)CN1CCC(C(=O)NCC)CC1 ZINC000069414047 388415711 /nfs/dbraw/zinc/41/57/11/388415711.db2.gz LEHWSWYSNRYOHY-UHFFFAOYSA-N 0 0 230.739 1.587 50 30 BDEARN Cc1noc(OCc2ccc(C#N)cc2)n1 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/nfs/dbraw/zinc/03/00/36/181030036.db2.gz GKKBBOVJCVACCP-UHFFFAOYSA-N 0 0 232.230 1.221 50 30 BDEARN N#CCCn1ncc2c1ncnc2Cl ZINC000036667476 181039794 /nfs/dbraw/zinc/03/97/94/181039794.db2.gz JKGAHXLJDMNGLR-UHFFFAOYSA-N 0 0 207.624 1.393 50 30 BDEARN N#CCCn1ncc2c1ncnc2NCC1CC1 ZINC000097200213 181039961 /nfs/dbraw/zinc/03/99/61/181039961.db2.gz VHEIZYCMYVJZTN-UHFFFAOYSA-N 0 0 242.286 1.562 50 30 BDEARN N#CC1CN(C(=O)OCc2ccccc2)C1 ZINC000039952164 181033140 /nfs/dbraw/zinc/03/31/40/181033140.db2.gz OWGOVPJMOBRPON-UHFFFAOYSA-N 0 0 216.240 1.779 50 30 BDEARN N#CCN1CCC(c2nnc(C3CC3)o2)CC1 ZINC000056903926 181041232 /nfs/dbraw/zinc/04/12/32/181041232.db2.gz LPXHXVONWHPFKG-UHFFFAOYSA-N 0 0 232.287 1.650 50 30 BDEARN N#CCN1C[C@H](c2ccccc2)CC1=O ZINC000075251645 181041669 /nfs/dbraw/zinc/04/16/69/181041669.db2.gz JUGMIDUODDJPCG-LLVKDONJSA-N 0 0 200.241 1.526 50 30 BDEARN N#CCN1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065474520 181042206 /nfs/dbraw/zinc/04/22/06/181042206.db2.gz HKEFGKVOSVDPBI-LLVKDONJSA-N 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N#Cc1ccc(N2CC[C@H](O)C2)c([N+](=O)[O-])c1 ZINC000061707326 181116716 /nfs/dbraw/zinc/11/67/16/181116716.db2.gz KPGVVBOCHAOGDQ-VIFPVBQESA-N 0 0 233.227 1.037 50 30 BDEARN N#Cc1ccc(NC(=O)N2CCC[C@H](O)C2)cc1 ZINC000035200050 181118481 /nfs/dbraw/zinc/11/84/81/181118481.db2.gz VJWLRKDPRMSDOD-LBPRGKRZSA-N 0 0 245.282 1.547 50 30 BDEARN N#Cc1ccc(N[C@@H]2C[C@H]2CO)c(F)c1 ZINC000308898324 181125795 /nfs/dbraw/zinc/12/57/95/181125795.db2.gz BESNOBRQTKQZLR-GZMMTYOYSA-N 0 0 206.220 1.490 50 30 BDEARN N#Cc1cccc(C(=O)NC[C@H]2CCCO2)c1 ZINC000006402367 181135771 /nfs/dbraw/zinc/13/57/71/181135771.db2.gz LTLXQWSZSFVSRQ-GFCCVEGCSA-N 0 0 230.267 1.467 50 30 BDEARN N#Cc1cccc(OCC(=O)NC2CC2)c1 ZINC000006401709 181142788 /nfs/dbraw/zinc/14/27/88/181142788.db2.gz OQPHLSSMUJRJBL-UHFFFAOYSA-N 0 0 216.240 1.216 50 30 BDEARN N#Cc1ccccc1C[C@@H]1CCCS(=O)(=O)C1 ZINC000085479488 181146726 /nfs/dbraw/zinc/14/67/26/181146726.db2.gz WUCWQHPMECAYFR-NSHDSACASA-N 0 0 249.335 1.926 50 30 BDEARN N#Cc1cccnc1NCCCC(=O)NC1CC1 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C=CCNC(=O)Cn1ccc(C(F)(F)F)n1 ZINC000040459588 166373737 /nfs/dbraw/zinc/37/37/37/166373737.db2.gz BWMKDXCNIGVYEM-UHFFFAOYSA-N 0 0 233.193 1.204 50 30 BDEARN C#CCNC(=O)NCCc1ccc(F)cc1 ZINC000032862507 188233519 /nfs/dbraw/zinc/23/35/19/188233519.db2.gz RYSVWUHONVQXTL-UHFFFAOYSA-N 0 0 220.247 1.301 50 30 BDEARN CC(=O)C(C#N)=NNc1ccc(C)cc1 ZINC000000353432 188273019 /nfs/dbraw/zinc/27/30/19/188273019.db2.gz FMOALEJTQBYRNY-SDNWHVSQSA-N 0 0 201.229 1.876 50 30 BDEARN CO[C@H]1CCC(C(=O)C(F)(F)F)=CO1 ZINC000004084695 188276083 /nfs/dbraw/zinc/27/60/83/188276083.db2.gz MAXSNPXEYYRPOE-ZCFIWIBFSA-N 0 0 210.151 1.785 50 30 BDEARN C=CCOc1ccc(CNc2nn[nH]n2)cc1 ZINC000004356044 188276923 /nfs/dbraw/zinc/27/69/23/188276923.db2.gz XWIPDQMVFBNIKE-UHFFFAOYSA-N 0 0 231.259 1.377 50 30 BDEARN CC(=O)NCCNc1ccc([N+](=O)[O-])cc1C#N ZINC000005637545 188278099 /nfs/dbraw/zinc/27/80/99/188278099.db2.gz SVGLHBXJLVCYTC-UHFFFAOYSA-N 0 0 248.242 1.014 50 30 BDEARN N#Cc1ncn(Cc2ccc(C#N)cc2)n1 ZINC000012910093 188279095 /nfs/dbraw/zinc/27/90/95/188279095.db2.gz XZEHBQNTOKPVCW-UHFFFAOYSA-N 0 0 209.212 1.070 50 30 BDEARN C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N\O ZINC000013146926 188279987 /nfs/dbraw/zinc/27/99/87/188279987.db2.gz FMSUHJDSPXJLBK-ZTFCMROMSA-N 0 0 220.228 1.067 50 30 BDEARN CCc1nc(C#N)c(N2C[C@@H](C)O[C@H](C)C2)o1 ZINC000027061424 188282870 /nfs/dbraw/zinc/28/28/70/188282870.db2.gz XHFZTMYUIRGEMW-RKDXNWHRSA-N 0 0 235.287 1.722 50 30 BDEARN CC1(C)Oc2ccc(C#N)cc2NC1=O ZINC000039039480 188290812 /nfs/dbraw/zinc/29/08/12/188290812.db2.gz KEFFHGHKFDZMSO-UHFFFAOYSA-N 0 0 202.213 1.668 50 30 BDEARN CC(C)=C[C@@H]1[C@@H](C(=O)N=C2NCC(=O)N2)C1(C)C ZINC000058191403 188301623 /nfs/dbraw/zinc/30/16/23/188301623.db2.gz RESBPZBUARXFPS-SCZZXKLOSA-N 0 0 249.314 1.667 50 30 BDEARN N#Cc1cccc(CNC(=O)C2CCOCC2)c1 ZINC000058690029 188302698 /nfs/dbraw/zinc/30/26/98/188302698.db2.gz IDJSZICQQDEEFX-UHFFFAOYSA-N 0 0 244.294 1.601 50 30 BDEARN CC(=O)C(=NNc1ccc(C)cc1)C(C)=O ZINC000095913264 188321621 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BDEARN CS(=O)(=O)OCCCc1ccccc1 ZINC000034455614 385281420 /nfs/dbraw/zinc/28/14/20/385281420.db2.gz YQADPICFWYQTNO-UHFFFAOYSA-N 0 0 214.286 1.595 50 30 BDEARN CO[C@H](C)C(=O)Nc1ccc(F)cc1C#N ZINC000168819885 385386816 /nfs/dbraw/zinc/38/68/16/385386816.db2.gz HZGJJUJIVQQYHM-SSDOTTSWSA-N 0 0 222.219 1.671 50 30 BDEARN CC(=O)C1=C(O)C(=O)O[C@@H]1c1ccccc1 ZINC000000486211 385415368 /nfs/dbraw/zinc/41/53/68/385415368.db2.gz NAONGLJFJCQBGM-LLVKDONJSA-N 0 0 218.208 1.686 50 30 biogenic BDEARN CN(Cc1ccc(C#N)cc1)c1ncccn1 ZINC000045933391 385955094 /nfs/dbraw/zinc/95/50/94/385955094.db2.gz PMWQRSDBYZAINB-UHFFFAOYSA-N 0 0 224.267 1.985 50 30 BDEARN Cn1cc(C#CCNC(=O)OC(C)(C)C)cn1 ZINC000074942048 386058843 /nfs/dbraw/zinc/05/88/43/386058843.db2.gz FFSHARXAZLGTOF-UHFFFAOYSA-N 0 0 235.287 1.296 50 30 BDEARN C=CCNc1ccccc1C(=O)N[C@@H](CC)CO ZINC000055284806 386161140 /nfs/dbraw/zinc/16/11/40/386161140.db2.gz OHOLDOFBUZIRFR-NSHDSACASA-N 0 0 248.326 1.785 50 30 BDEARN C#CCNC(=O)C1=Cc2ccccc2OC1 ZINC000012978808 386416770 /nfs/dbraw/zinc/41/67/70/386416770.db2.gz PPPFBEDMFQLCSS-UHFFFAOYSA-N 0 0 213.236 1.212 50 30 BDEARN C=CCOCC[C@@H](NN)c1ccccc1 ZINC000019169326 386647323 /nfs/dbraw/zinc/64/73/23/386647323.db2.gz LHOHZFYSCZAQSY-GFCCVEGCSA-N 0 0 206.289 1.784 50 30 BDEARN CC1(C)CC[C@@H](CO)N(c2ccc(C#N)cn2)C1 ZINC000585132710 386681788 /nfs/dbraw/zinc/68/17/88/386681788.db2.gz OFWRRBVWDAYKBK-LBPRGKRZSA-N 0 0 245.326 1.941 50 30 BDEARN CC1(C)NC(=O)N(Cc2ccc(C#N)cc2)C1=O ZINC000019423806 386740632 /nfs/dbraw/zinc/74/06/32/386740632.db2.gz OZOHJPOTJVYPGE-UHFFFAOYSA-N 0 0 243.266 1.389 50 30 BDEARN C=CC[NH2+]Cc1cc(OC)ccc1OC ZINC000003882416 386780668 /nfs/dbraw/zinc/78/06/68/386780668.db2.gz ZEPMUDBSVAADKW-UHFFFAOYSA-N 0 0 207.273 1.979 50 30 BDEARN N#Cc1cccc(CN2CCCC2=O)c1 ZINC000019484473 386817329 /nfs/dbraw/zinc/81/73/29/386817329.db2.gz DGWXVKOHAAHEIH-UHFFFAOYSA-N 0 0 200.241 1.681 50 30 BDEARN C=CCn1nnnc1NCc1ccccc1F ZINC000006856482 386831848 /nfs/dbraw/zinc/83/18/48/386831848.db2.gz MBSOCKHQAWSMQU-UHFFFAOYSA-N 0 0 233.250 1.610 50 30 BDEARN C=CCn1nnnc1NCc1ccco1 ZINC000006856495 386831915 /nfs/dbraw/zinc/83/19/15/386831915.db2.gz RURQGVBYTZEVDY-UHFFFAOYSA-N 0 0 205.221 1.064 50 30 BDEARN C=CCc1cccc(/C=N/n2cnnc2)c1O ZINC000000229105 322809321 /nfs/dbraw/zinc/80/93/21/322809321.db2.gz ILFORBNGCZVANP-VIZOYTHASA-N 0 0 228.255 1.594 50 30 BDEARN C=CCc1c(O)ccc2nc3n(c(=O)c21)CCC3 ZINC000020426704 387158003 /nfs/dbraw/zinc/15/80/03/387158003.db2.gz FRWMGNRIRPPTCO-UHFFFAOYSA-N 0 0 242.278 1.777 50 30 biogenic BDEARN C#CCN(C)C(=O)C[C@@H]1OCCc2ccccc21 ZINC000191030874 387272551 /nfs/dbraw/zinc/27/25/51/387272551.db2.gz ZNBBFJSKHIAODW-AWEZNQCLSA-N 0 0 243.306 1.782 50 30 BDEARN CC(=O)OS(=O)(=O)c1ccc(C)cc1 ZINC000001605901 322810411 /nfs/dbraw/zinc/81/04/11/322810411.db2.gz UOAJUPONZOXFNX-UHFFFAOYSA-N 0 0 214.242 1.247 50 30 BDEARN C=C(Cl)C[C@H]1COC(=O)[C@@H]1[C@@H](O)/C=C/C ZINC000071786413 387288490 /nfs/dbraw/zinc/28/84/90/387288490.db2.gz OTWNTTILLXMNHL-OKROXFOXSA-N 0 0 230.691 1.855 50 30 BDEARN C[C@H](O)C#C[C@@]1(O)[C@H](C)CCCC1(C)C ZINC000247873099 387330439 /nfs/dbraw/zinc/33/04/39/387330439.db2.gz MJQWBMRBYSWPQD-NTZNESFSSA-N 0 0 210.317 1.948 50 30 BDEARN CCCCCCCN1C[C@H](O)C[C@H]1C(=O)OC ZINC000102736510 387347880 /nfs/dbraw/zinc/34/78/80/387347880.db2.gz YKBNAOAOCKHNKJ-NEPJUHHUSA-N 0 0 243.347 1.565 50 30 BDEARN CC(C)C[C@]1(C)CC(=O)N(CCC#N)C1=O ZINC000077416938 387451149 /nfs/dbraw/zinc/45/11/49/387451149.db2.gz MLPVANZLTGHOQE-GFCCVEGCSA-N 0 0 222.288 1.711 50 30 BDEARN C#CCCCOc1ccc(C(N)=S)cn1 ZINC000263623318 387386234 /nfs/dbraw/zinc/38/62/34/387386234.db2.gz GMMJEDFOSRXGRY-UHFFFAOYSA-N 0 0 220.297 1.508 50 30 BDEARN CC(N)=C1C(=O)C(=O)N(C)[C@H]1c1ccccc1 ZINC000100259437 387471790 /nfs/dbraw/zinc/47/17/90/387471790.db2.gz NFJVDNZGCRQMRP-UQSGXBNBSA-N 0 0 230.267 1.002 50 30 biogenic BDEARN C[C@H]1ON=C(/C(=N/O)c2ccccc2)O1 ZINC000100741688 387473091 /nfs/dbraw/zinc/47/30/91/387473091.db2.gz YSMUOSSHRWSSSL-UQHWUIMISA-N 0 0 206.201 1.571 50 30 biogenic BDEARN C=C(C)CCOC(=O)c1c(C)nn(C)c1OC ZINC000078949206 387742212 /nfs/dbraw/zinc/74/22/12/387742212.db2.gz UJIBJTPLXYCRPW-UHFFFAOYSA-N 0 0 238.287 1.860 50 30 BDEARN Cc1cc(C)c(S(=O)(=O)ON)c(C)c1 ZINC000036467412 177870162 /nfs/dbraw/zinc/87/01/62/177870162.db2.gz CHKQALUEEULCPZ-UHFFFAOYSA-N 0 0 215.274 1.191 50 30 BDEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCCCC1 ZINC000007016053 387889178 /nfs/dbraw/zinc/88/91/78/387889178.db2.gz SMUSHFNEKWTHJN-CYBMUJFWSA-N 0 0 237.347 1.527 50 30 BDEARN C=C(C)CN1CCNC(=O)[C@@H]1c1ccccc1 ZINC000156298065 387951314 /nfs/dbraw/zinc/95/13/14/387951314.db2.gz BMVMTDWJTXATKH-ZDUSSCGKSA-N 0 0 230.311 1.736 50 30 BDEARN CSCC(=O)Nc1cccc(C#N)c1 ZINC000007265448 387978732 /nfs/dbraw/zinc/97/87/32/387978732.db2.gz FFOHZCNBISUTHT-UHFFFAOYSA-N 0 0 206.270 1.860 50 30 BDEARN C#CCN(C)Cc1nnc(C)n1CCC ZINC000170611973 388247052 /nfs/dbraw/zinc/24/70/52/388247052.db2.gz XKDPVPCSUZNMKD-UHFFFAOYSA-N 0 0 206.293 1.062 50 30 BDEARN Cc1ccc(N2CCC(C#N)CC2)nn1 ZINC000217431625 388372727 /nfs/dbraw/zinc/37/27/27/388372727.db2.gz DGOSKQQIPSPWDN-UHFFFAOYSA-N 0 0 202.261 1.525 50 30 BDEARN CNC(=S)NN=Cc1cc(C)ccc1C ZINC000254852324 388380418 /nfs/dbraw/zinc/38/04/18/388380418.db2.gz VPABNWUNKSLUBY-UHFFFAOYSA-N 0 0 221.329 1.731 50 30 BDEARN N#CCSc1nc2sccc2c(N)n1 ZINC000008165981 388402285 /nfs/dbraw/zinc/40/22/85/388402285.db2.gz BDHBQCSEGZNNDW-UHFFFAOYSA-N 0 0 222.298 1.889 50 30 BDEARN Cc1nc(C(=O)N2CCCCC2)ccc1C#N ZINC000040505701 388418580 /nfs/dbraw/zinc/41/85/80/388418580.db2.gz VMLZGKMJHRSLMK-UHFFFAOYSA-N 0 0 229.283 1.888 50 30 BDEARN CN(C[C@@H]1CCOC1)c1ncccc1C#N ZINC000079017268 388743069 /nfs/dbraw/zinc/74/30/69/388743069.db2.gz VLTYHIXLLHWFGE-JTQLQIEISA-N 0 0 217.272 1.426 50 30 BDEARN C=C(C)COC(=O)c1cccc(C(=O)OC)n1 ZINC000095953030 388793007 /nfs/dbraw/zinc/79/30/07/388793007.db2.gz XBBABFFCPYMRQV-UHFFFAOYSA-N 0 0 235.239 1.601 50 30 BDEARN CC(C)c1cc(C(=O)N[C@H](C#N)C2CC2)n(C)n1 ZINC000095963037 388796505 /nfs/dbraw/zinc/79/65/05/388796505.db2.gz OCOOEXFNFBDDDL-LLVKDONJSA-N 0 0 246.314 1.575 50 30 BDEARN CC#CCNc1cc(C(N)=O)c(F)cc1F ZINC000095988303 388800154 /nfs/dbraw/zinc/80/01/54/388800154.db2.gz VQCSAIONMUDIKN-UHFFFAOYSA-N 0 0 224.210 1.499 50 30 BDEARN C[C@@H](C1CC1)N(CCC#N)C(=O)N(C)C ZINC000096007669 388804290 /nfs/dbraw/zinc/80/42/90/388804290.db2.gz TWHHABRSVPMMNE-VIFPVBQESA-N 0 0 209.293 1.682 50 30 BDEARN C[C@H](C1CC1)N(CCC#N)C(=O)N(C)C ZINC000096007670 388804473 /nfs/dbraw/zinc/80/44/73/388804473.db2.gz TWHHABRSVPMMNE-SECBINFHSA-N 0 0 209.293 1.682 50 30 BDEARN CSc1nc2ccccn2c(=N)c1C#N ZINC000096137216 388810391 /nfs/dbraw/zinc/81/03/91/388810391.db2.gz YANAELJDQQTMHP-UHFFFAOYSA-N 0 0 216.269 1.407 50 30 BDEARN CC[C@H](CC#N)NC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000095941077 388791532 /nfs/dbraw/zinc/79/15/32/388791532.db2.gz XHJADPWIDDUEOL-MXWKQRLJSA-N 0 0 206.289 1.841 50 30 BDEARN C=CCO[C@H]1CCN(C(=O)c2cncc(O)c2)C1 ZINC000096502619 388821402 /nfs/dbraw/zinc/82/14/02/388821402.db2.gz QFDKRDFSEXBOLG-LBPRGKRZSA-N 0 0 248.282 1.204 50 30 BDEARN C#CCN(CC#N)C(=O)c1ccccc1F ZINC000225563942 388837252 /nfs/dbraw/zinc/83/72/52/388837252.db2.gz ARNJTNXQOFMDNH-UHFFFAOYSA-N 0 0 216.215 1.425 50 30 BDEARN C=C(Br)CSCC(=O)NC ZINC000225642616 388839370 /nfs/dbraw/zinc/83/93/70/388839370.db2.gz GDVVWKANUZXDAD-UHFFFAOYSA-N 0 0 224.123 1.374 50 30 BDEARN N#Cc1c(F)cccc1N1CCC[C@@H](O)C1 ZINC000049402088 132355962 /nfs/dbraw/zinc/35/59/62/132355962.db2.gz DEWUAUBBZAYPOB-SECBINFHSA-N 0 0 220.247 1.658 50 30 BDEARN C[C@H]1CN(c2cc(C#N)ncn2)C[C@H](C2CC2)O1 ZINC000328595662 132243591 /nfs/dbraw/zinc/24/35/91/132243591.db2.gz ZXOYYNXLFAWRDD-JOYOIKCWSA-N 0 0 244.298 1.352 50 30 BDEARN CO[C@]1(C)CCCN(c2ccc(C#N)nc2)C1 ZINC000230264800 132292040 /nfs/dbraw/zinc/29/20/40/132292040.db2.gz WXHPSVKASMQTAQ-CYBMUJFWSA-N 0 0 231.299 1.959 50 30 BDEARN N#Cc1ccc(N2CCO[C@@H](C#N)C2)cc1Cl ZINC000078882387 132309763 /nfs/dbraw/zinc/30/97/63/132309763.db2.gz KIIVUFCGKRKKNR-NSHDSACASA-N 0 0 247.685 1.940 50 30 BDEARN N#CCC(=O)N1CCCc2ccccc21 ZINC000006341646 132318261 /nfs/dbraw/zinc/31/82/61/132318261.db2.gz AEQUACOFJYWKHW-UHFFFAOYSA-N 0 0 200.241 1.879 50 30 BDEARN N#Cc1c(Cl)cccc1N1CCNC(=O)C1 ZINC000009378980 132319546 /nfs/dbraw/zinc/31/95/46/132319546.db2.gz ZKTAXXHNFJURKB-UHFFFAOYSA-N 0 0 235.674 1.148 50 30 BDEARN COc1ccccc1N1CCN(CC#N)CC1 ZINC000019512603 132326063 /nfs/dbraw/zinc/32/60/63/132326063.db2.gz CMNAMTJQXKKSGP-UHFFFAOYSA-N 0 0 231.299 1.341 50 30 BDEARN N#CCCCN1c2ccc(N)cc2CCC1=O ZINC000035322823 132337954 /nfs/dbraw/zinc/33/79/54/132337954.db2.gz GMKLOALMVWSCTL-UHFFFAOYSA-N 0 0 229.283 1.852 50 30 BDEARN CC1(C#N)CN(C(=O)c2ccncc2F)C1 ZINC000336455619 134147814 /nfs/dbraw/zinc/14/78/14/134147814.db2.gz XJXODRMMWUOQMJ-UHFFFAOYSA-N 0 0 219.219 1.206 50 30 BDEARN C[C@@H](C#N)NC(=O)[C@@H]1CCCC(F)(F)C1 ZINC000308598816 135079744 /nfs/dbraw/zinc/07/97/44/135079744.db2.gz AKULALYPIFZWOI-JGVFFNPUSA-N 0 0 216.231 1.840 50 30 BDEARN N#CC1(NC(=O)c2cncc(F)c2)CCC1 ZINC000268298321 135159311 /nfs/dbraw/zinc/15/93/11/135159311.db2.gz XALCBAQNSQYSMJ-UHFFFAOYSA-N 0 0 219.219 1.397 50 30 BDEARN C[NH+]1CCC(N=Nc2ccc(C(=O)[O-])cc2)CC1 ZINC000005416730 397734788 /nfs/dbraw/zinc/73/47/88/397734788.db2.gz MAZADVBMKKRQAY-UHFFFAOYSA-N 0 0 247.298 1.878 50 30 BDEARN C=CCNC(=S)/N=c1/scc(C)n1C ZINC000015979479 397957387 /nfs/dbraw/zinc/95/73/87/397957387.db2.gz TUKOWXKCFMPUDI-PKNBQFBNSA-N 0 0 227.358 1.356 50 30 BDEARN C[C@@H](C#N)OC(=O)c1ccc([N+](=O)[O-])cc1N ZINC000025433355 397984662 /nfs/dbraw/zinc/98/46/62/397984662.db2.gz XEFSDEJBSADEMM-LURJTMIESA-N 0 0 235.199 1.246 50 30 BDEARN C#CC(OCC)(OCC)C(OCC)OCC ZINC000096029519 166114368 /nfs/dbraw/zinc/11/43/68/166114368.db2.gz PFYMVPKFTQBRIR-UHFFFAOYSA-N 0 0 230.304 1.788 50 30 BDEARN C#CC(C)(C)NS(=O)(=O)c1ccc(F)cc1 ZINC000000079195 166113661 /nfs/dbraw/zinc/11/36/61/166113661.db2.gz QBGOTCFVIMXIQY-UHFFFAOYSA-N 0 0 241.287 1.516 50 30 BDEARN C#CCN(C)C(=O)c1ccc(F)c(NC(C)=O)c1 ZINC000191116897 166157496 /nfs/dbraw/zinc/15/74/96/166157496.db2.gz OAOAFLHINMKESW-UHFFFAOYSA-N 0 0 248.257 1.489 50 30 BDEARN C#CCN(CC)C(=O)c1ccc(F)c(C#N)c1 ZINC000252484591 166165942 /nfs/dbraw/zinc/16/59/42/166165942.db2.gz FZWLVOCMJKEJBA-UHFFFAOYSA-N 0 0 230.242 1.793 50 30 BDEARN C#CCNC(=O)N(C)[C@@H](C)c1cccc(O)c1 ZINC000067580660 166176559 /nfs/dbraw/zinc/17/65/59/166176559.db2.gz FKFHONWQBUNLAU-JTQLQIEISA-N 0 0 232.283 1.728 50 30 BDEARN C#CCNC(=O)NCc1ccccc1CC ZINC000072294038 166178422 /nfs/dbraw/zinc/17/84/22/166178422.db2.gz OELRXCGDZCCERG-UHFFFAOYSA-N 0 0 216.284 1.681 50 30 BDEARN C#C[C@@H](C)OC(=O)c1sccc1C#N ZINC000098015916 166212353 /nfs/dbraw/zinc/21/23/53/166212353.db2.gz CUWRSLZQRQMHNB-SSDOTTSWSA-N 0 0 205.238 1.798 50 30 BDEARN C#Cc1cccc(NC(=O)NCCCOC)c1 ZINC000043986607 166223073 /nfs/dbraw/zinc/22/30/73/166223073.db2.gz VEXLKJLQEOOXQU-UHFFFAOYSA-N 0 0 232.283 1.826 50 30 BDEARN C(=N/N1CCOCC1)\c1ccc2c(c1)OCO2 ZINC000000506711 166229927 /nfs/dbraw/zinc/22/99/27/166229927.db2.gz PMQRELOULBVCMD-MDWZMJQESA-N 0 0 234.255 1.081 50 30 BDEARN C(=N\N=C/c1ccccn1)\c1ccccn1 ZINC000004758418 166230365 /nfs/dbraw/zinc/23/03/65/166230365.db2.gz DMQJTSJKMFPBMN-VULZFCBJSA-N 0 0 210.240 1.930 50 30 BDEARN C=CC[N@H+](CC(=O)[O-])Cc1ccc(OC)cc1 ZINC000033465330 166326260 /nfs/dbraw/zinc/32/62/60/166326260.db2.gz VWXZBGKPRAZDEU-UHFFFAOYSA-N 0 0 235.283 1.768 50 30 BDEARN C=CCN(CC=C)C(=O)/C=C\c1cnn(C)c1 ZINC000096400593 166326894 /nfs/dbraw/zinc/32/68/94/166326894.db2.gz BNIPEXAFXSLKBV-SREVYHEPSA-N 0 0 231.299 1.634 50 30 BDEARN C=CCN(CCOC)c1ncnc(N)c1Cl ZINC000225491940 166343171 /nfs/dbraw/zinc/34/31/71/166343171.db2.gz GFAHPYCAHOVKEF-UHFFFAOYSA-N 0 0 242.710 1.351 50 30 BDEARN C=CCN1C(=O)C[C@@H](Nc2ccc(F)cc2)C1=O ZINC000005016183 166351089 /nfs/dbraw/zinc/35/10/89/166351089.db2.gz KTONYTBRRCJAMP-LLVKDONJSA-N 0 0 248.257 1.551 50 30 BDEARN C=CCN1CCc2ncnc(N(C)C)c2C1 ZINC000097202626 166358996 /nfs/dbraw/zinc/35/89/96/166358996.db2.gz MBTHKSPYMHAYDZ-UHFFFAOYSA-N 0 0 218.304 1.087 50 30 BDEARN C=CCNC(=O)CCc1ccc(OC)cc1 ZINC000006128056 166364919 /nfs/dbraw/zinc/36/49/19/166364919.db2.gz PERWTGQVWFODGM-UHFFFAOYSA-N 0 0 219.284 1.930 50 30 BDEARN C=CCNC(=O)COc1cccc(CC)c1 ZINC000030767617 166371701 /nfs/dbraw/zinc/37/17/01/166371701.db2.gz GFWGHGVRERVPBZ-UHFFFAOYSA-N 0 0 219.284 1.930 50 30 BDEARN C=CCNC(=O)CSc1nccn1CC ZINC000040485684 166372322 /nfs/dbraw/zinc/37/23/22/166372322.db2.gz HXUDMQCVAFIGRA-UHFFFAOYSA-N 0 0 225.317 1.297 50 30 BDEARN C=CCNC(=O)Cn1cc(-c2ccccc2)cn1 ZINC000114095183 166374108 /nfs/dbraw/zinc/37/41/08/166374108.db2.gz SDOGAJPESWQYFZ-UHFFFAOYSA-N 0 0 241.294 1.852 50 30 BDEARN C=CCNC(=O)N(Cc1cccnc1)C1CC1 ZINC000070020305 166374256 /nfs/dbraw/zinc/37/42/56/166374256.db2.gz YHHAOWXYGGETLG-UHFFFAOYSA-N 0 0 231.299 1.942 50 30 BDEARN C=CCNC(=O)Nc1nc2ccc(F)cn2n1 ZINC000097136297 166382949 /nfs/dbraw/zinc/38/29/49/166382949.db2.gz HPICFBSENUOPIH-UHFFFAOYSA-N 0 0 235.222 1.176 50 30 BDEARN C=CCNC(=O)[C@H](C)Sc1nccn1C ZINC000007119076 166390942 /nfs/dbraw/zinc/39/09/42/166390942.db2.gz ROHKKRYPMOTFJV-QMMMGPOBSA-N 0 0 225.317 1.203 50 30 BDEARN C=CCNC(=O)c1cc(Cl)ccc1O ZINC000019836621 166391549 /nfs/dbraw/zinc/39/15/49/166391549.db2.gz FRVWYKQJPXTACY-UHFFFAOYSA-N 0 0 211.648 1.961 50 30 BDEARN C=CCNC(=O)c1cc(=O)[nH]c2ccc(F)cc21 ZINC000064554479 166392195 /nfs/dbraw/zinc/39/21/95/166392195.db2.gz UUXZJAFWMQSDEI-UHFFFAOYSA-N 0 0 246.241 1.583 50 30 BDEARN C=CCNC(=S)NC(=O)c1ccco1 ZINC000002998325 166395375 /nfs/dbraw/zinc/39/53/75/166395375.db2.gz FDNUZLDUHDGEKV-UHFFFAOYSA-N 0 0 210.258 1.070 50 30 BDEARN C=CCNC(=O)c1sc(=S)n(CC)c1N ZINC000002533411 166395489 /nfs/dbraw/zinc/39/54/89/166395489.db2.gz DHKWUZURZXZIQS-UHFFFAOYSA-N 0 0 243.357 1.797 50 30 BDEARN C=CCNC(=S)NCc1ccncc1 ZINC000015906900 166396727 /nfs/dbraw/zinc/39/67/27/166396727.db2.gz RCKBXFMHKZITLS-UHFFFAOYSA-N 0 0 207.302 1.232 50 30 BDEARN CCCCCCCCC(=O)NCCO ZINC000102061687 410817573 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COCCOc1ccc(C#N)cc1[N+](=O)[O-] ZINC000067016611 174367257 /nfs/dbraw/zinc/36/72/57/174367257.db2.gz IGJJYVYYZMHHDU-UHFFFAOYSA-N 0 0 222.200 1.492 50 30 BDEARN COc1ccc(NC=C(C=O)[N+](=O)[O-])cc1 ZINC000104047545 175050005 /nfs/dbraw/zinc/05/00/05/175050005.db2.gz WWUFZSCWKNRHSS-CAXXOGMASA-N 0 0 222.200 1.242 50 30 BDEARN COc1ccc(C(=O)N(CC#N)CC#N)cc1 ZINC000000101593 175054821 /nfs/dbraw/zinc/05/48/21/175054821.db2.gz AMTRVAQRJIKPLH-UHFFFAOYSA-N 0 0 229.239 1.185 50 30 biogenic BDEARN COc1ccc(CNC(=O)CC#N)cc1OC ZINC000000060970 175103760 /nfs/dbraw/zinc/10/37/60/175103760.db2.gz ZWQVTSBJNBMACY-UHFFFAOYSA-N 0 0 234.255 1.234 50 30 BDEARN COc1ccc2c(c1)CCCN(CC#N)C2 ZINC000069569030 175207911 /nfs/dbraw/zinc/20/79/11/175207911.db2.gz YTNLEXYGOFFWTQ-UHFFFAOYSA-N 0 0 216.284 1.967 50 30 BDEARN COc1ccc2oc(/C=N/NC(N)=S)cc2c1 ZINC000000530751 175230952 /nfs/dbraw/zinc/23/09/52/175230952.db2.gz STMKSNZPFBJNCW-AWNIVKPZSA-N 0 0 249.295 1.609 50 30 BDEARN COc1cccc(NC(=O)CSCC#N)c1 ZINC000040505040 175276425 /nfs/dbraw/zinc/27/64/25/175276425.db2.gz MDHWIXJKUBYOKJ-UHFFFAOYSA-N 0 0 236.296 1.890 50 30 BDEARN COc1cccc2[nH]cc(/C(N)=N/O)c21 ZINC000014807514 175297220 /nfs/dbraw/zinc/29/72/20/175297220.db2.gz OOTQHCLCBNLXNJ-UHFFFAOYSA-N 0 0 205.217 1.271 50 30 BDEARN COc1cccc2cc(C#N)c(=O)oc21 ZINC000002573701 175306583 /nfs/dbraw/zinc/30/65/83/175306583.db2.gz TZYPRPCYNHPLDY-UHFFFAOYSA-N 0 0 201.181 1.673 50 30 BDEARN COc1ccccc1NC(C)=C1C(=O)COC1=O ZINC000102315211 175336068 /nfs/dbraw/zinc/33/60/68/175336068.db2.gz QJQGHGABFJYGAD-XYOKQWHBSA-N 0 0 247.250 1.507 50 30 BDEARN C[C@@H]1CC(=O)CC(O)=C1C(=O)OC(C)(C)C ZINC000095545611 176055195 /nfs/dbraw/zinc/05/51/95/176055195.db2.gz MGWBUWIKFKKJKZ-XCBNKYQSSA-N 0 0 226.272 1.995 50 30 BDEARN C[C@@H]1CN(C(=O)c2ccccc2)CCN1CC#N ZINC000040450044 176261901 /nfs/dbraw/zinc/26/19/01/176261901.db2.gz CEQYZJUTBLWYOG-GFCCVEGCSA-N 0 0 243.310 1.356 50 30 BDEARN C[C@@H]1CN([C@H](C#N)c2cccc(O)c2)CCO1 ZINC000106540628 176317109 /nfs/dbraw/zinc/31/71/09/176317109.db2.gz VZVQHRHGAJVVOP-ZWNOBZJWSA-N 0 0 232.283 1.678 50 30 BDEARN C[C@@H]1COCCN1Cc1ccc(C#N)cc1F ZINC000035237087 176337429 /nfs/dbraw/zinc/33/74/29/176337429.db2.gz NCTFVNPQCUSXKN-SNVBAGLBSA-N 0 0 234.274 1.918 50 30 BDEARN C[C@@](O)(C#C[C@@H](O)c1cccs1)C1CC1 ZINC000000200832 176513113 /nfs/dbraw/zinc/51/31/13/176513113.db2.gz MFICLTOGKFDEHB-ZYHUDNBSSA-N 0 0 222.309 1.946 50 30 BDEARN C[C@H](Oc1ccccc1)C(=O)NCC#N ZINC000005671398 177023937 /nfs/dbraw/zinc/02/39/37/177023937.db2.gz KUIBKMLPXVIJKW-VIFPVBQESA-N 0 0 204.229 1.094 50 30 BDEARN C[C@H]1CCC[C@]1(C#N)NC(=O)CCn1cccn1 ZINC000096004687 177143503 /nfs/dbraw/zinc/14/35/03/177143503.db2.gz DDVWRTOEFPXMDP-WCQYABFASA-N 0 0 246.314 1.472 50 30 BDEARN C[C@H]1CN(C(=O)C2(C#N)CCCC2)C[C@H](C)O1 ZINC000044292778 177212173 /nfs/dbraw/zinc/21/21/73/177212173.db2.gz JKGSSKJYWIWSLJ-QWRGUYRKSA-N 0 0 236.315 1.706 50 30 BDEARN C[C@@H]1CN(c2ncc(/C=N\O)s2)C[C@H](C)O1 ZINC000100153606 177278279 /nfs/dbraw/zinc/27/82/79/177278279.db2.gz ROFRUFGXDYFUTF-GNAWHDSKSA-N 0 0 241.316 1.565 50 30 BDEARN C[C@](O)(C#CCN1CCOCC1)c1ccccc1 ZINC000019770598 177445422 /nfs/dbraw/zinc/44/54/22/177445422.db2.gz UGNKWWUAQYFVEI-HNNXBMFYSA-N 0 0 245.322 1.230 50 30 BDEARN C#Cc1cccc(NC(=O)[C@@H]2CC2[N+](=O)[O-])c1 ZINC000047249585 487777798 /nfs/dbraw/zinc/77/77/98/487777798.db2.gz JRKCPVBWMORGOF-MNOVXSKESA-N 0 0 230.223 1.272 50 30 BDEARN C#Cc1cccc(NC(=O)[C@H]2CC2[N+](=O)[O-])c1 ZINC000047249586 487777814 /nfs/dbraw/zinc/77/78/14/487777814.db2.gz JRKCPVBWMORGOF-QWRGUYRKSA-N 0 0 230.223 1.272 50 30 BDEARN CC1(C)COCN1C(=O)c1ccc(C#N)cc1 ZINC000004108429 487890182 /nfs/dbraw/zinc/89/01/82/487890182.db2.gz VPPNTSFMZDVCSH-UHFFFAOYSA-N 0 0 230.267 1.767 50 30 BDEARN COCCN(CCC#N)[C@@H]1C=CCCC1 ZINC000083902731 487962189 /nfs/dbraw/zinc/96/21/89/487962189.db2.gz WTCLKHKHLCSEFB-GFCCVEGCSA-N 0 0 208.305 1.957 50 30 BDEARN CCCCCCC[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000071788288 490278133 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ZINC000089289590 387227774 /nfs/dbraw/zinc/22/77/74/387227774.db2.gz NUOBZTIGNDANQY-SNVBAGLBSA-N 0 0 232.283 1.656 50 30 BDEARN C=C[C@H]1O[C@H](c2ccccc2)OC[C@H]1O ZINC000043763200 387273642 /nfs/dbraw/zinc/27/36/42/387273642.db2.gz MFZPVVWDHKXMOL-IJLUTSLNSA-N 0 0 206.241 1.648 50 30 BDEARN C#CCN(C)CC(=O)NCc1ccc(F)cc1 ZINC000192220236 387355837 /nfs/dbraw/zinc/35/58/37/387355837.db2.gz UXFUUZODSMESDM-UHFFFAOYSA-N 0 0 234.274 1.007 50 30 BDEARN CCn1cc(C(=O)/C=C/c2cnn(C)c2)c(C)n1 ZINC000006490239 387454111 /nfs/dbraw/zinc/45/41/11/387454111.db2.gz GMDPFOQXCKQBFT-AATRIKPKSA-N 0 0 244.298 1.841 50 30 BDEARN CC#CCNc1cccc(C(N)=O)c1C ZINC000097230969 387465218 /nfs/dbraw/zinc/46/52/18/387465218.db2.gz MWNUBIRVAQMMRM-UHFFFAOYSA-N 0 0 202.257 1.529 50 30 BDEARN Cc1cc(C(=O)NCc2ccc(C#N)cc2)on1 ZINC000040069732 177792795 /nfs/dbraw/zinc/79/27/95/177792795.db2.gz LOIIPBIHPBTNCZ-UHFFFAOYSA-N 0 0 241.250 1.785 50 30 BDEARN CCc1ccc(CN2CC(O)(CC#N)C2)cc1 ZINC000170086098 388258118 /nfs/dbraw/zinc/25/81/18/388258118.db2.gz DSRKXXYDNKFEOZ-UHFFFAOYSA-N 0 0 230.311 1.709 50 30 BDEARN C#CCN(C)S(=O)(=O)c1cccc(C)c1F ZINC000192946240 388245539 /nfs/dbraw/zinc/24/55/39/388245539.db2.gz HQNKWXHJUUYNCQ-UHFFFAOYSA-N 0 0 241.287 1.388 50 30 BDEARN Cc1ccc(Cc2nnn(CCC#N)n2)cc1 ZINC000193426308 388349762 /nfs/dbraw/zinc/34/97/62/388349762.db2.gz GFMNOIDEZOFGMB-UHFFFAOYSA-N 0 0 227.271 1.486 50 30 BDEARN Cc1cc(C(F)F)n2ncc(C#N)c2n1 ZINC000002735417 388349776 /nfs/dbraw/zinc/34/97/76/388349776.db2.gz WNKHGVSSAWYYGZ-UHFFFAOYSA-N 0 0 208.171 1.847 50 30 BDEARN CO/N=C/c1cn(-c2ccc(Cl)cc2)nn1 ZINC000003052595 388361441 /nfs/dbraw/zinc/36/14/41/388361441.db2.gz VXHPIFLHXRBTOA-WUXMJOGZSA-N 0 0 236.662 1.901 50 30 BDEARN Cc1nnc(C)n1N=Cc1ccc(O)cc1O ZINC000254790080 388364730 /nfs/dbraw/zinc/36/47/30/388364730.db2.gz CUVGAQJLEGZYSC-UHFFFAOYSA-N 0 0 232.243 1.188 50 30 BDEARN CC(C)NC(=S)NN=C1C[C@@H]2CC=C[C@@H]12 ZINC000254813709 388368057 /nfs/dbraw/zinc/36/80/57/388368057.db2.gz 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COCc1cccc(C(=O)NCC#N)c1 ZINC000071850347 388446679 /nfs/dbraw/zinc/44/66/79/388446679.db2.gz AKNUCWCMNDQQNJ-UHFFFAOYSA-N 0 0 204.229 1.086 50 30 BDEARN C[C@@H](C#N)NC(=O)/C=C/c1ccsc1 ZINC000068925583 388411600 /nfs/dbraw/zinc/41/16/00/388411600.db2.gz GEKZTTOHLOLZMP-SGJFDWMWSA-N 0 0 206.270 1.790 50 30 BDEARN C#Cc1cccc(N(CC)CC(=O)NCC=C)c1 ZINC000069516884 388418714 /nfs/dbraw/zinc/41/87/14/388418714.db2.gz CBHINZCUJGMSHW-UHFFFAOYSA-N 0 0 242.322 1.796 50 30 BDEARN C[C@@H](C#N)NC(=O)c1ccc(N2CCCC2)nc1 ZINC000069529534 388419084 /nfs/dbraw/zinc/41/90/84/388419084.db2.gz MGKIFHVIETWXLV-JTQLQIEISA-N 0 0 244.298 1.324 50 30 BDEARN COC(=O)[C@H](NCC#N)c1cc(F)ccc1F ZINC000069708272 388424837 /nfs/dbraw/zinc/42/48/37/388424837.db2.gz DFJUIUJRRCCVOK-SNVBAGLBSA-N 0 0 240.209 1.292 50 30 BDEARN CC(=O)c1cnc2c(C#N)cnn2c1C ZINC000000167345 388608699 /nfs/dbraw/zinc/60/86/99/388608699.db2.gz OVSWMPRBOLNAMS-UHFFFAOYSA-N 0 0 200.201 1.112 50 30 BDEARN C=CCNC(=S)NN=C(C)c1ccc[nH]1 ZINC000254291420 388634454 /nfs/dbraw/zinc/63/44/54/388634454.db2.gz BHZXDEJJVZTKAU-UHFFFAOYSA-N 0 0 222.317 1.389 50 30 BDEARN CSCC(=O)Nc1ccc(C#N)c(F)c1 ZINC000307962275 388653842 /nfs/dbraw/zinc/65/38/42/388653842.db2.gz NBKSIIPCQJBKEB-UHFFFAOYSA-N 0 0 224.260 1.999 50 30 BDEARN C#CCOc1nnc(-c2ccccc2)o1 ZINC000225440237 388694053 /nfs/dbraw/zinc/69/40/53/388694053.db2.gz SGANNZIHJBMURC-UHFFFAOYSA-N 0 0 200.197 1.749 50 30 BDEARN CCON=C(C)c1ccc(-n2cnnn2)cc1 ZINC000254497390 388799925 /nfs/dbraw/zinc/79/99/25/388799925.db2.gz AZFDVSOBDASFTP-UHFFFAOYSA-N 0 0 231.259 1.423 50 30 BDEARN CC#CCSc1nnc(C(F)F)n1C ZINC000096008368 388804113 /nfs/dbraw/zinc/80/41/13/388804113.db2.gz GKUMTOGUYAQCQL-UHFFFAOYSA-N 0 0 217.244 1.868 50 30 BDEARN Cn1ccsc1=NC(=O)c1cccc(C#N)c1 ZINC000254501253 388806846 /nfs/dbraw/zinc/80/68/46/388806846.db2.gz MUPJLQYKGXZVIZ-UHFFFAOYSA-N 0 0 243.291 1.699 50 30 BDEARN O=C(/C=C1\SC(=S)NC1=O)c1ccccc1 ZINC000096118964 388809130 /nfs/dbraw/zinc/80/91/30/388809130.db2.gz QJUMMBBIZCDIGD-TWGQIWQCSA-N 0 0 249.316 1.901 50 30 BDEARN CCNC(=S)NN=C(C)c1ccncc1 ZINC000254509800 388810145 /nfs/dbraw/zinc/81/01/45/388810145.db2.gz NZRZQZCRMACCQH-UHFFFAOYSA-N 0 0 222.317 1.290 50 30 BDEARN COCCNC(=S)NN=C1C[C@@H]2CC=C[C@@H]12 ZINC000254484355 388782122 /nfs/dbraw/zinc/78/21/22/388782122.db2.gz LBCSEZSRIIMBIN-DTWKUNHWSA-N 0 0 239.344 1.049 50 30 BDEARN CC(C)c1nnc(Cn2cc(C#N)cn2)n1C ZINC000282174742 388813397 /nfs/dbraw/zinc/81/33/97/388813397.db2.gz FMQKJGXMCITXSJ-UHFFFAOYSA-N 0 0 230.275 1.055 50 30 BDEARN Cc1nn(C)cc1C(=O)/C=C\c1cnn(C)c1 ZINC000096309010 388814888 /nfs/dbraw/zinc/81/48/88/388814888.db2.gz VVFVYRINJUDZHR-PLNGDYQASA-N 0 0 230.271 1.358 50 30 BDEARN CC[C@@H](C#N)NC(=O)/C=C\c1ccc(C#N)cc1 ZINC000096315825 388815487 /nfs/dbraw/zinc/81/54/87/388815487.db2.gz OXNBDIYGZDGNBN-WSROAFLRSA-N 0 0 239.278 1.990 50 30 BDEARN Cn1cc(C#N)cc1C(=O)OCCCCC#N ZINC000096459749 388819063 /nfs/dbraw/zinc/81/90/63/388819063.db2.gz DNFCJRVBMUBHMA-UHFFFAOYSA-N 0 0 231.255 1.747 50 30 BDEARN COC(=O)[C@@H](C)NCc1cccc(C#N)c1 ZINC000096904747 388828255 /nfs/dbraw/zinc/82/82/55/388828255.db2.gz IQJUHAYJXAXIHH-SECBINFHSA-N 0 0 218.256 1.209 50 30 BDEARN C#CCN(CC#N)C(=O)c1ccc(F)c(C)c1 ZINC000225563907 388837026 /nfs/dbraw/zinc/83/70/26/388837026.db2.gz DRAWVTREXNMKOX-UHFFFAOYSA-N 0 0 230.242 1.733 50 30 BDEARN C#CCN(CC#N)C(=O)CCc1ccsc1 ZINC000225601781 388839250 /nfs/dbraw/zinc/83/92/50/388839250.db2.gz VZGFPFOFFCHADM-UHFFFAOYSA-N 0 0 232.308 1.666 50 30 BDEARN CC(C)Oc1c(C#Cc2ccccc2)c(=O)c1=O ZINC000005481875 388862328 /nfs/dbraw/zinc/86/23/28/388862328.db2.gz GKYGQJRZSDWMPF-UHFFFAOYSA-N 0 0 240.258 1.470 50 30 BDEARN C[C@@H](CN1CC(O)(CC#N)C1)c1ccccc1 ZINC000194754693 388883590 /nfs/dbraw/zinc/88/35/90/388883590.db2.gz LRJBTRNHRNRHIB-LBPRGKRZSA-N 0 0 230.311 1.750 50 30 BDEARN C=CCN1CCN(c2cc(C#N)ccn2)CC1 ZINC000047857097 132228076 /nfs/dbraw/zinc/22/80/76/132228076.db2.gz KAQANTAYNDOGKQ-UHFFFAOYSA-N 0 0 228.299 1.261 50 30 BDEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000004905453 132317122 /nfs/dbraw/zinc/31/71/22/132317122.db2.gz RWMGFZRJYLSGJW-UHFFFAOYSA-N 0 0 233.227 1.303 50 30 BDEARN N#Cc1ccc(N2CCC(CO)CC2)cc1 ZINC000008729994 132319282 /nfs/dbraw/zinc/31/92/82/132319282.db2.gz FVDXAMHRFMBLPT-UHFFFAOYSA-N 0 0 216.284 1.767 50 30 BDEARN N#CCCN1CCN(c2ccc(O)cc2)CC1 ZINC000024165143 132333167 /nfs/dbraw/zinc/33/31/67/132333167.db2.gz JJOOOEGYJRVOLD-UHFFFAOYSA-N 0 0 231.299 1.428 50 30 BDEARN N#Cc1c(F)cc(N2CCOCC2)cc1F ZINC000034618110 132336875 /nfs/dbraw/zinc/33/68/75/132336875.db2.gz DGSWSOFEDBDJQS-UHFFFAOYSA-N 0 0 224.210 1.673 50 30 BDEARN N#Cc1nc(N2CCCCC2)ccc1N ZINC000040447833 132347600 /nfs/dbraw/zinc/34/76/00/132347600.db2.gz PMDGRSQKKWNXEP-UHFFFAOYSA-N 0 0 202.261 1.526 50 30 BDEARN N#CCN1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058340936 132368234 /nfs/dbraw/zinc/36/82/34/132368234.db2.gz FMKLDRYUCSCVMB-UHFFFAOYSA-N 0 0 244.273 1.343 50 30 BDEARN Cn1cnc2c1CCN(c1ncccc1C#N)C2 ZINC000069587626 132391145 /nfs/dbraw/zinc/39/11/45/132391145.db2.gz VNDJKLBFIZNXKJ-UHFFFAOYSA-N 0 0 239.282 1.249 50 30 BDEARN N#Cc1ccc(N2CCc3cncnc3C2)nc1 ZINC000069977353 132391568 /nfs/dbraw/zinc/39/15/68/132391568.db2.gz LXRNFRSTARLROF-UHFFFAOYSA-N 0 0 237.266 1.306 50 30 BDEARN N#Cc1cnn(CC#Cc2ccc(F)cc2)c1 ZINC000334260745 133606788 /nfs/dbraw/zinc/60/67/88/133606788.db2.gz SCJLHGBMWKITDK-UHFFFAOYSA-N 0 0 225.226 1.946 50 30 BDEARN C[C@H](C#N)C(=O)N[C@H]1CCCC(F)(F)C1 ZINC000335884927 133950358 /nfs/dbraw/zinc/95/03/58/133950358.db2.gz PZDDMWYKSGNKBI-SFYZADRCSA-N 0 0 216.231 1.840 50 30 BDEARN CO[C@@](C)(C(=O)N[C@@H]1CC[C@H](C#N)C1)C1CC1 ZINC000331848420 134002611 /nfs/dbraw/zinc/00/26/11/134002611.db2.gz HAMSIWZUMZNJQL-UFGOTCBOSA-N 0 0 236.315 1.610 50 30 BDEARN CN(C(=O)CC#N)C1CCC(F)(F)CC1 ZINC000336104987 134084644 /nfs/dbraw/zinc/08/46/44/134084644.db2.gz OBPWUYZTYKKEPT-UHFFFAOYSA-N 0 0 216.231 1.936 50 30 BDEARN Cc1cc(C(=O)NCC2(C#N)CCC2)ns1 ZINC000333107382 134089173 /nfs/dbraw/zinc/08/91/73/134089173.db2.gz DIBLKLQCXWXHND-UHFFFAOYSA-N 0 0 235.312 1.875 50 30 BDEARN C=CCCC(=O)N1CC(Nc2ncccn2)C1 ZINC000238822035 134709029 /nfs/dbraw/zinc/70/90/29/134709029.db2.gz CWKQVFFSLSJOIO-UHFFFAOYSA-N 0 0 232.287 1.066 50 30 BDEARN Cc1ccc([C@H]2CN([C@H](C)C#N)CCO2)o1 ZINC000248464413 135011870 /nfs/dbraw/zinc/01/18/70/135011870.db2.gz RDNVEZOYESPRKP-BXKDBHETSA-N 0 0 220.272 1.873 50 30 BDEARN CC#CCN(C)[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000081097520 398067644 /nfs/dbraw/zinc/06/76/44/398067644.db2.gz NVQFGVRVOUJJPG-NEPJUHHUSA-N 0 0 243.372 1.297 50 30 BDEARN CC#CCN(C)[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000081097522 398067793 /nfs/dbraw/zinc/06/77/93/398067793.db2.gz NVQFGVRVOUJJPG-RYUDHWBXSA-N 0 0 243.372 1.297 50 30 BDEARN C#CCN(CCC#N)Cc1cccc(C)n1 ZINC000076121095 398081090 /nfs/dbraw/zinc/08/10/90/398081090.db2.gz RFIAIPVDJFCQOU-UHFFFAOYSA-N 0 0 213.284 1.739 50 30 BDEARN C[C@H]1CCCCN1c1nccnc1C#N ZINC000054378988 487588101 /nfs/dbraw/zinc/58/81/01/487588101.db2.gz FQUVALLPHDQPFO-VIFPVBQESA-N 0 0 202.261 1.727 50 30 BDEARN 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/nfs/dbraw/zinc/59/38/08/177593808.db2.gz QTFCGYDRZZZTMU-UHFFFAOYSA-N 0 0 229.287 1.551 50 30 BDEARN C#Cc1cccc(NC(=O)[C@@H]2CC2[N+](=O)[O-])c1 ZINC000047249587 487777760 /nfs/dbraw/zinc/77/77/60/487777760.db2.gz JRKCPVBWMORGOF-GHMZBOCLSA-N 0 0 230.223 1.272 50 30 BDEARN N#Cc1cc(F)ccc1Cn1ccnn1 ZINC000128048940 324802668 /nfs/dbraw/zinc/80/26/68/324802668.db2.gz KFBSLCVQMAFFGE-UHFFFAOYSA-N 0 0 202.192 1.337 50 30 BDEARN C=C(Cl)CN(CCOC)C(C)(C)CO ZINC000084326229 488045701 /nfs/dbraw/zinc/04/57/01/488045701.db2.gz HVRHWYZRWGYZIR-UHFFFAOYSA-N 0 0 221.728 1.458 50 30 BDEARN CC[C@](C)(C#N)NC(=O)C[C@H]1CCCO1 ZINC000084718804 488084459 /nfs/dbraw/zinc/08/44/59/488084459.db2.gz YLGYROMXGDVZCD-MWLCHTKSSA-N 0 0 210.277 1.364 50 30 BDEARN CC[C@@](C)(C#N)NC(=O)C[C@@H]1CCCO1 ZINC000084718801 488084509 /nfs/dbraw/zinc/08/45/09/488084509.db2.gz YLGYROMXGDVZCD-ONGXEEELSA-N 0 0 210.277 1.364 50 30 BDEARN Cc1nccn1CC(=O)N1CCC[C@](C)(C#N)C1 ZINC000670455096 487508238 /nfs/dbraw/zinc/50/82/38/487508238.db2.gz FMPVNYKIURKIDH-CYBMUJFWSA-N 0 0 246.314 1.344 50 30 BDEARN COC(=O)[C@@H](C#N)[C@H]1CCOC(C)(C)C1 ZINC000670419815 488186309 /nfs/dbraw/zinc/18/63/09/488186309.db2.gz BSWIPSIIGDOSRV-IUCAKERBSA-N 0 0 211.261 1.504 50 30 BDEARN C=CC(=O)NC1(CO)Cc2ccccc2C1 ZINC000328598390 518653912 /nfs/dbraw/zinc/65/39/12/518653912.db2.gz MFVBXLGDABUGKK-UHFFFAOYSA-N 0 0 217.268 1.659 50 30 BDEARN COC(=O)c1ccc(OC[C@@H]2CO2)cc1 ZINC000000523625 490040023 /nfs/dbraw/zinc/04/00/23/490040023.db2.gz GVMPCQYYYYFGMV-SNVBAGLBSA-N 0 0 208.213 1.251 50 30 in-vitro BDEARN C#CCNC(=O)CN(C)c1cc(C)cc(C)c1 ZINC000048356087 490178295 /nfs/dbraw/zinc/17/82/95/490178295.db2.gz DHNSKCYLJOWXOS-UHFFFAOYSA-N 0 0 230.311 1.489 50 30 BDEARN C#CCn1cnc2cccc(F)c2c1=O ZINC000252482832 518345249 /nfs/dbraw/zinc/34/52/49/518345249.db2.gz DOVHHIZYHXXABE-UHFFFAOYSA-N 0 0 202.188 1.169 50 30 BDEARN C(=Nn1cnnc1)c1c[nH]c2ccccc12 ZINC000244874435 518381426 /nfs/dbraw/zinc/38/14/26/518381426.db2.gz XBDRNNWKGLPRIX-UHFFFAOYSA-N 0 0 211.228 1.642 50 30 BDEARN C=CCn1nnnc1NC/C=C\c1ccccc1 ZINC000035540197 519290543 /nfs/dbraw/zinc/29/05/43/519290543.db2.gz KTROWSIIOTUKTD-TWGQIWQCSA-N 0 0 241.298 1.984 50 30 BDEARN C[C@H]1CN([C@H](C#N)c2ccc(O)cc2)CCO1 ZINC000238950481 524664735 /nfs/dbraw/zinc/66/47/35/524664735.db2.gz YJEOMLNLYVWJAQ-GXFFZTMASA-N 0 0 232.283 1.678 50 30 BDEARN CC(=O)/C(=C\N(C)C)c1ncccc1[N+](=O)[O-] ZINC000004693507 526386442 /nfs/dbraw/zinc/38/64/42/526386442.db2.gz SXQGLTZUHZWBCH-VQHVLOKHSA-N 0 0 235.243 1.481 50 30 BDEARN N#CCC(=O)NC(=O)Nc1ccccc1Cl ZINC000239562684 526441786 /nfs/dbraw/zinc/44/17/86/526441786.db2.gz KICNLPKRMXFNBZ-UHFFFAOYSA-N 0 0 237.646 1.902 50 30 BDEARN COC[C@@H](OC(=O)c1ccc(C#N)[nH]1)C1CC1 ZINC000156312006 566476528 /nfs/dbraw/zinc/47/65/28/566476528.db2.gz URBCNZRRZBQIEY-LLVKDONJSA-N 0 0 234.255 1.468 50 30 BDEARN COCCCOC(=O)c1cc(C#N)[nH]c1C ZINC000835094187 583201532 /nfs/dbraw/zinc/20/15/32/583201532.db2.gz NMQYNNKNIUWJTM-UHFFFAOYSA-N 0 0 222.244 1.388 50 30 BDEARN COc1ccc([C@]2(C)O[C@H]2C#N)c(OC)c1 ZINC000309510683 582966991 /nfs/dbraw/zinc/96/69/91/582966991.db2.gz TURGEJKDKJHGRW-RYUDHWBXSA-N 0 0 219.240 1.841 50 30 BDEARN C=CCNS(=O)(=O)c1sccc1/C=N/O ZINC000002462057 642352291 /nfs/dbraw/zinc/35/22/91/642352291.db2.gz AMCACGRZXWSTFB-RMKNXTFCSA-N 0 0 246.313 1.021 50 30 BDEARN COc1ccc2oc(=O)c(C(C)=NO)cc2c1 ZINC000254364319 642712933 /nfs/dbraw/zinc/71/29/33/642712933.db2.gz MBSIFKIETJSWQP-UHFFFAOYSA-N 0 0 233.223 2.000 50 30 BDEARN CC1N=NC(=S)N1N=Cc1cccn1C ZINC000254822279 642743852 /nfs/dbraw/zinc/74/38/52/642743852.db2.gz AMRUFPCPFFALES-UHFFFAOYSA-N 0 0 221.289 1.096 50 30 BDEARN NC(=O)c1cccc2c1-c1ccccc1/C2=N\O ZINC000100421352 643401239 /nfs/dbraw/zinc/40/12/39/643401239.db2.gz YEPGCANJRYLSJC-DTQAZKPQSA-N 0 0 238.246 1.993 50 30 BDEARN Cc1ccc(Br)cc1/C(N)=N/O ZINC000083256591 643433352 /nfs/dbraw/zinc/43/33/52/643433352.db2.gz GCYOLTOADFJGCL-UHFFFAOYSA-N 0 0 229.077 1.852 50 30 BDEARN CC1(C)CCCC(C)(C)C(=NN)C1=NN ZINC000252619089 644870463 /nfs/dbraw/zinc/87/04/63/644870463.db2.gz LMEUCBIDGSMGLJ-UHFFFAOYSA-N 0 0 210.325 1.852 50 30 BDEARN Cc1ccccc1[C@H]1NC(=O)N(CCC#N)C1=O ZINC000888097649 711755126 /nfs/dbraw/zinc/75/51/26/711755126.db2.gz WDBITRSOLVWCJL-LLVKDONJSA-N 0 0 243.266 1.502 50 30 BDEARN C=CC[C@H](C)NC(=O)[C@H]1Cc2c(cccc2O)N1 ZINC000952884222 974059942 /nfs/dbraw/zinc/05/99/42/974059942.db2.gz KRJXKHKBKXGXBK-JOYOIKCWSA-N 0 0 246.310 1.810 50 30 BDEARN C=CC[C@@H](C)NC(=O)[C@@H]1Cc2c(cccc2O)N1 ZINC000952884223 974063223 /nfs/dbraw/zinc/06/32/23/974063223.db2.gz KRJXKHKBKXGXBK-SKDRFNHKSA-N 0 0 246.310 1.810 50 30 BDEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1 ZINC000008555895 987399903 /nfs/dbraw/zinc/39/99/03/987399903.db2.gz ASQBCLWCJLOOEY-UHFFFAOYSA-N 0 0 234.284 1.831 50 30 BDEARN Cc1cc(NC(=O)NC2CC2)n(CCC#N)n1 ZINC000043795437 178139756 /nfs/dbraw/zinc/13/97/56/178139756.db2.gz PNBORABUJQNZMG-UHFFFAOYSA-N 0 0 233.275 1.389 50 30 BDEARN CN(C)C(=O)CN(C)Cc1ccc(C#N)cc1F ZINC000037250362 361787281 /nfs/dbraw/zinc/78/72/81/361787281.db2.gz CXXROMWZYBHZPK-UHFFFAOYSA-N 0 0 249.289 1.217 50 30 BDEARN C=CCn1c(N)c(C=O)sc1=S ZINC000005613162 259305881 /nfs/dbraw/zinc/30/58/81/259305881.db2.gz DECDFJBZFWPQMV-UHFFFAOYSA-N 0 0 200.288 1.860 50 30 BDEARN CC#CCOc1c(CO)cc(F)cc1CO ZINC000097144502 398245087 /nfs/dbraw/zinc/24/50/87/398245087.db2.gz AISHPTFIGFPZKH-UHFFFAOYSA-N 0 0 224.231 1.212 50 30 BDEARN Cc1cc2c(cc1[N+](=O)[O-])N(CC#N)CC2 ZINC000095459855 178293479 /nfs/dbraw/zinc/29/34/79/178293479.db2.gz GJBBCJMPVIBNLE-UHFFFAOYSA-N 0 0 217.228 1.789 50 30 BDEARN Cc1ccc(-n2ncc(C)c(C#N)c2=O)cc1 ZINC000017117741 178349934 /nfs/dbraw/zinc/34/99/34/178349934.db2.gz LFDLYESWMXTQIY-UHFFFAOYSA-N 0 0 225.251 1.721 50 30 BDEARN O=C1/C(=C/c2cccnc2)N2CCC1CC2 ZINC000000079870 342672993 /nfs/dbraw/zinc/67/29/93/342672993.db2.gz QCIUVDYZQNETIG-WQLSENKSSA-N 0 0 214.268 1.717 50 30 BDEARN O=C1C=C(Br)C(=O)C=C1Cl ZINC000000163116 342678302 /nfs/dbraw/zinc/67/83/02/342678302.db2.gz BLKNXCDXKNWYGO-UHFFFAOYSA-N 0 0 221.437 1.540 50 30 BDEARN COC(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-] ZINC000000161440 342678485 /nfs/dbraw/zinc/67/84/85/342678485.db2.gz NSMXJMPKVCIXCH-QMMMGPOBSA-N 0 0 220.184 1.375 50 30 in-vitro BDEARN C#CCNC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C ZINC000036396687 538960010 /nfs/dbraw/zinc/96/00/10/538960010.db2.gz CRCGFPNWURHJKY-UWVGGRQHSA-N 0 0 229.279 1.934 50 30 BDEARN COC(=O)[C@@H]1C(C)=CC(=O)C[C@@H]1C(C)C ZINC000000492628 342688847 /nfs/dbraw/zinc/68/88/47/342688847.db2.gz HSQPQEKBIHGLEZ-GHMZBOCLSA-N 0 0 210.273 1.967 50 30 BDEARN O=[N+]([O-])c1cccc(/C=N/n2cnnc2)c1 ZINC000000062859 342672374 /nfs/dbraw/zinc/67/23/74/342672374.db2.gz FAUGLCGCOYUPKR-LFYBBSHMSA-N 0 0 217.188 1.069 50 30 BDEARN CC(=O)O[C@H]1CC[C@H]2O[C@H]2CC[C@@H]1OC(C)=O ZINC000000995508 342695500 /nfs/dbraw/zinc/69/55/00/342695500.db2.gz DDOPOVHQTMCWBV-FIQHERPVSA-N 0 0 242.271 1.191 50 30 BDEARN Cc1occc1C(=O)ONC(=N)c1ccccn1 ZINC000004303822 342746546 /nfs/dbraw/zinc/74/65/46/342746546.db2.gz DBKMVPJOHNDKON-UHFFFAOYSA-N 0 0 245.238 1.460 50 30 BDEARN C#Cc1cccc(NC(=O)N2CCO[C@H](C)C2)c1 ZINC000040526891 538971953 /nfs/dbraw/zinc/97/19/53/538971953.db2.gz VDICFUUPEXCNTQ-LLVKDONJSA-N 0 0 244.294 1.921 50 30 BDEARN COc1ccc([C@@]2(C)O[C@@H]2C#N)cc1OC ZINC000380496008 538990250 /nfs/dbraw/zinc/99/02/50/538990250.db2.gz BKULVQXBYQJVMR-VXGBXAGGSA-N 0 0 219.240 1.841 50 30 BDEARN C[C@@]1(c2ccc(S(C)(=O)=O)cc2)O[C@H]1C#N ZINC000380511689 538990411 /nfs/dbraw/zinc/99/04/11/538990411.db2.gz NVBWBALKUHOLLU-QWRGUYRKSA-N 0 0 237.280 1.228 50 30 BDEARN Oc1ccc(C=NN2CCCCC2)cc1O ZINC000254310749 398295500 /nfs/dbraw/zinc/29/55/00/398295500.db2.gz GLQKJUQBWCHQHG-UHFFFAOYSA-N 0 0 220.272 1.918 50 30 BDEARN C=C(C)COC(=O)c1ccccc1-n1cnnn1 ZINC000032667657 342861684 /nfs/dbraw/zinc/86/16/84/342861684.db2.gz HEZGVINGQYQRMH-UHFFFAOYSA-N 0 0 244.254 1.395 50 30 BDEARN Cc1ccc(NC(=O)C/C(N)=N/O)cc1Cl ZINC000013656646 342869523 /nfs/dbraw/zinc/86/95/23/342869523.db2.gz QAYBBLNEYRUEHH-UHFFFAOYSA-N 0 0 241.678 1.723 50 30 BDEARN COc1cc(/C=N/O)ccc1OCC#N ZINC000013747064 342871148 /nfs/dbraw/zinc/87/11/48/342871148.db2.gz PIVXXFZLYWOBOB-KPKJPENVSA-N 0 0 206.201 1.406 50 30 BDEARN C[C@@](C#N)(NC(=O)c1ccc(C#N)cc1)C1CC1 ZINC000032736002 342871840 /nfs/dbraw/zinc/87/18/40/342871840.db2.gz BYFFRKWMBAHNSH-AWEZNQCLSA-N 0 0 239.278 1.980 50 30 BDEARN COC(CN/C(C)=C/C(=O)C(F)(F)F)OC ZINC000016045150 342905027 /nfs/dbraw/zinc/90/50/27/342905027.db2.gz UFOWOORSVSYSHX-GQCTYLIASA-N 0 0 241.209 1.230 50 30 BDEARN CC(C)(C)OC(=O)N1CCCC[C@H]1C=O ZINC000016697236 342914270 /nfs/dbraw/zinc/91/42/70/342914270.db2.gz KZNDGAGWQPGYTB-VIFPVBQESA-N 0 0 213.277 1.975 50 30 BDEARN CCCC(=O)NC=C1C(=O)c2ccccc2C1=O ZINC000000500248 346907417 /nfs/dbraw/zinc/90/74/17/346907417.db2.gz GFEXBTGRVXJTMS-UHFFFAOYSA-N 0 0 243.262 1.866 50 30 BDEARN CC[C@@H](C#N)NC(=O)c1ccc(O)cc1F ZINC000234030620 343124350 /nfs/dbraw/zinc/12/43/50/343124350.db2.gz MGXDPPUOAGSODG-ZETCQYMHSA-N 0 0 222.219 1.563 50 30 BDEARN N#CC1(NC(=O)c2ccc(F)cn2)CCC1 ZINC000273061447 136283383 /nfs/dbraw/zinc/28/33/83/136283383.db2.gz YVRPBUYTUAJDQT-UHFFFAOYSA-N 0 0 219.219 1.397 50 30 BDEARN C#CCNC(=O)N(C[C@H]1C[C@H]1C)C(C)C ZINC000072302919 343242095 /nfs/dbraw/zinc/24/20/95/343242095.db2.gz MZSQAQXVEACHNV-GHMZBOCLSA-N 0 0 208.305 1.696 50 30 BDEARN N#Cc1ncn(CC2CCC(F)(F)CC2)n1 ZINC000334580187 343893855 /nfs/dbraw/zinc/89/38/55/343893855.db2.gz RXNWLVXJJNRMKN-UHFFFAOYSA-N 0 0 226.230 1.975 50 30 BDEARN C[C@H](NC(=O)c1c[nH]c(C#N)c1)C(C)(F)F ZINC000334633357 343897616 /nfs/dbraw/zinc/89/76/16/343897616.db2.gz DJYWNQDMHSCWLU-LURJTMIESA-N 0 0 227.214 1.660 50 30 BDEARN COC(=O)[C@@H]1O[C@H]1c1ccc(C#N)cc1 ZINC000012336844 344495755 /nfs/dbraw/zinc/49/57/55/344495755.db2.gz BGZXIMFTXAMVRB-VHSXEESVSA-N 0 0 203.197 1.171 50 30 BDEARN CC(C)c1nc(C#N)c(N2CCOCC2)o1 ZINC000000133067 344561444 /nfs/dbraw/zinc/56/14/44/344561444.db2.gz VXCDXFSCXMPSKM-UHFFFAOYSA-N 0 0 221.260 1.506 50 30 BDEARN COCc1c(N)c(C)nc(Cl)c1C#N ZINC000000035808 345187806 /nfs/dbraw/zinc/18/78/06/345187806.db2.gz LKJVOGPXZAZBHH-UHFFFAOYSA-N 0 0 211.652 1.644 50 30 BDEARN Cc1ccc(NN=C(C#N)C(N)=S)cc1 ZINC000252462338 345522701 /nfs/dbraw/zinc/52/27/01/345522701.db2.gz RPVOSBBQXAMJEF-UHFFFAOYSA-N 0 0 218.285 1.573 50 30 BDEARN CC(C)[C@H](C#N)NC(=O)C1CC(F)(F)C1 ZINC000335942012 345895937 /nfs/dbraw/zinc/89/59/37/345895937.db2.gz IKLFSDFDPBTXBS-QMMMGPOBSA-N 0 0 216.231 1.696 50 30 BDEARN O=[N+]([O-])c1cccc(CN=Nc2nncs2)c1 ZINC000005274210 346173781 /nfs/dbraw/zinc/17/37/81/346173781.db2.gz DCSZKUVAFBYWNG-BJMVGYQFSA-N 0 0 249.255 1.892 50 30 BDEARN Cc1cccc(CN2C[C@@H](/C(N)=N/O)CC2=O)c1 ZINC000221630669 179080917 /nfs/dbraw/zinc/08/09/17/179080917.db2.gz YJWMNHVICCUOTH-NSHDSACASA-N 0 0 247.298 1.090 50 30 BDEARN CN(C)/C=C/C(=O)c1cc(O)ccc1O ZINC000601189949 346611621 /nfs/dbraw/zinc/61/16/21/346611621.db2.gz WQQUKNFAIHIJOJ-AATRIKPKSA-N 0 0 207.229 1.356 50 30 BDEARN C=CCC1(CCCC)C(=O)NC(=O)NC1=O ZINC000005647333 346629900 /nfs/dbraw/zinc/62/99/00/346629900.db2.gz RRWVWLGUQPLOMY-UHFFFAOYSA-N 0 0 224.260 1.105 50 30 BDEARN C#CCSc1nc2cc(C)ccn2c(=O)n1 ZINC000004503751 347169502 /nfs/dbraw/zinc/16/95/02/347169502.db2.gz SLZPMYJXHUKGFX-UHFFFAOYSA-N 0 0 231.280 1.123 50 30 BDEARN COc1ccc(OCCn2cnc(C#N)n2)cc1 ZINC000014143364 362835802 /nfs/dbraw/zinc/83/58/02/362835802.db2.gz KBPSGUDBCDKLBT-UHFFFAOYSA-N 0 0 244.254 1.237 50 30 BDEARN Cc1nc(NC(=O)[C@H](C)C(F)(F)F)n[nH]1 ZINC000080023602 348790738 /nfs/dbraw/zinc/79/07/38/348790738.db2.gz OQTCOWFGLYWTFX-VKHMYHEASA-N 0 0 222.170 1.900 50 30 BDEARN C[C@@H](C#N)OC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000005706108 349083027 /nfs/dbraw/zinc/08/30/27/349083027.db2.gz XELXAHWPWSCYGD-SGRBOOSSSA-N 0 0 245.234 1.884 50 30 BDEARN C#CCN(Cc1ccco1)C(=O)[C@@H]1CCCO1 ZINC000068739179 191000205 /nfs/dbraw/zinc/00/02/05/191000205.db2.gz CVKJKTSHVLXDBV-LBPRGKRZSA-N 0 0 233.267 1.420 50 30 BDEARN COc1cccc(NC(=O)CCN(C)CC#N)c1 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201.682 1.911 50 30 BDEARN N=C(NN=Cc1ccccc1O)c1ccccn1 ZINC000004982415 181197181 /nfs/dbraw/zinc/19/71/81/181197181.db2.gz XMLSHZXAQSNJAG-SXGWCWSVSA-N 0 0 240.266 1.736 50 30 BDEARN COS(=O)(=O)[C@@H](C)c1ccccc1 ZINC000003136986 356366720 /nfs/dbraw/zinc/36/67/20/356366720.db2.gz LYLZSPAGFLGQTN-QMMMGPOBSA-N 0 0 200.259 1.724 50 30 BDEARN CC1(C)CCC[C@]1(O)CNc1cncc(C#N)n1 ZINC000583077556 357472717 /nfs/dbraw/zinc/47/27/17/357472717.db2.gz MPJTUIOAJWGQNN-ZDUSSCGKSA-N 0 0 246.314 1.701 50 30 BDEARN C#CCCSc1ncc2nccnc2n1 ZINC000034349480 358047362 /nfs/dbraw/zinc/04/73/62/358047362.db2.gz NYTOCMQILPKMEK-UHFFFAOYSA-N 0 0 216.269 1.535 50 30 BDEARN Cc1sc2ccccc2[n+]1CC(=O)[O-] ZINC000001796242 358720159 /nfs/dbraw/zinc/72/01/59/358720159.db2.gz FPJMVQJCUMUWRN-UHFFFAOYSA-O 0 0 208.262 1.582 50 30 BDEARN C=CCCC(=O)NC1CCC(CO)CC1 ZINC000097085070 219876664 /nfs/dbraw/zinc/87/66/64/219876664.db2.gz ILLNUYGTLRWCGA-UHFFFAOYSA-N 0 0 211.305 1.620 50 30 BDEARN NC(=S)N/N=C/C=C/c1cccs1 ZINC000004184737 181317845 /nfs/dbraw/zinc/31/78/45/181317845.db2.gz WGAGEEUNYOMCDP-MZCGDCDISA-N 0 0 211.315 1.580 50 30 BDEARN C[C@H](C#N)CN1C(=O)c2ccccc2C1=O ZINC000007137335 361390275 /nfs/dbraw/zinc/39/02/75/361390275.db2.gz ZDBRALJOIKATDO-MRVPVSSYSA-N 0 0 214.224 1.442 50 30 BDEARN CC1(C)SC(=NN=Cc2ccco2)NC1=O ZINC000252611386 364050591 /nfs/dbraw/zinc/05/05/91/364050591.db2.gz IJSBIFYRYORHMZ-UHFFFAOYSA-N 0 0 237.284 1.611 50 30 BDEARN Cc1ccc(C=Nn2c(C)nnc2C)o1 ZINC000252634658 364628433 /nfs/dbraw/zinc/62/84/33/364628433.db2.gz WQCHOIBSODLWNU-UHFFFAOYSA-N 0 0 204.233 1.679 50 30 BDEARN N#Cc1ccc2[nH]cc(CN3CCOCC3)c2c1 ZINC000031283793 368320378 /nfs/dbraw/zinc/32/03/78/368320378.db2.gz DXVZCTCQFINTBY-UHFFFAOYSA-N 0 0 241.294 1.872 50 30 BDEARN CS(=O)(=O)OCC1CC(F)(F)C1 ZINC000169082908 368421024 /nfs/dbraw/zinc/42/10/24/368421024.db2.gz POJIPIRETMFFIV-UHFFFAOYSA-N 0 0 200.206 1.008 50 30 BDEARN O=c1[nH]cc(N=Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000017948820 369257533 /nfs/dbraw/zinc/25/75/33/369257533.db2.gz 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CCSC1=C(Cl)C(=O)CC12OCCO2 ZINC000004029680 372120637 /nfs/dbraw/zinc/12/06/37/372120637.db2.gz XYZICBUHLWOZDZ-UHFFFAOYSA-N 0 0 234.704 1.906 50 30 biogenic BDEARN N#C[C@H](OC(=O)/C=C\c1ccc[nH]1)C1CC1 ZINC000606443390 372103454 /nfs/dbraw/zinc/10/34/54/372103454.db2.gz RYVDRNQQUNDUQL-GZTOBOFZSA-N 0 0 216.240 1.873 50 30 BDEARN Cc1csc2c(C#N)c(C)cc(=O)n12 ZINC000004218226 372171231 /nfs/dbraw/zinc/17/12/31/372171231.db2.gz YQLHSTADBBGTBK-UHFFFAOYSA-N 0 0 204.254 1.850 50 30 BDEARN O=C(NC1CCCCC1)ON1C(=O)CCC1=O ZINC000000340468 182112738 /nfs/dbraw/zinc/11/27/38/182112738.db2.gz PEJKNOOOHMCWTM-UHFFFAOYSA-N 0 0 240.259 1.109 50 30 BDEARN O=C(NCC#Cc1ccccc1)c1ccccn1 ZINC000012881329 182120544 /nfs/dbraw/zinc/12/05/44/182120544.db2.gz LUYNFWLMMDJSSH-UHFFFAOYSA-N 0 0 236.274 1.863 50 30 BDEARN CCOC(=O)CN[C@@H](C#N)c1ccccc1 ZINC000019986970 170226548 /nfs/dbraw/zinc/22/65/48/170226548.db2.gz WTEMNGSNMIPHPY-NSHDSACASA-N 0 0 218.256 1.404 50 30 BDEARN O=C1c2ccccc2C(=O)C1(Cl)[N+](=O)[O-] ZINC000002810215 182844850 /nfs/dbraw/zinc/84/48/50/182844850.db2.gz RIZXHLXOTDUKKJ-UHFFFAOYSA-N 0 0 225.587 1.277 50 30 BDEARN OCC(F)(F)C(F)(F)C(F)(F)F ZINC000001690278 183034058 /nfs/dbraw/zinc/03/40/58/183034058.db2.gz WXJFKAZDSQLPBX-UHFFFAOYSA-N 0 0 200.053 1.812 50 30 BDEARN CCCNS(=O)(=O)c1cccc(C#N)c1 ZINC000007376510 169272486 /nfs/dbraw/zinc/27/24/86/169272486.db2.gz ANKGIYWHSRXDTE-UHFFFAOYSA-N 0 0 224.285 1.247 50 30 BDEARN CCC[C@H](C#N)NC(=O)CCCOCC ZINC000069454504 169465053 /nfs/dbraw/zinc/46/50/53/169465053.db2.gz JGUSOTNOXNEVFA-SNVBAGLBSA-N 0 0 212.293 1.612 50 30 BDEARN CN(C)C=C1C(=O)c2ccccc2C1=O ZINC000000224837 383845987 /nfs/dbraw/zinc/84/59/87/383845987.db2.gz MVUJXFMCAICFMX-UHFFFAOYSA-N 0 0 201.225 1.511 50 30 BDEARN CN(C)c1ccc(C(=O)N(CC#N)CC#N)cc1 ZINC000000284862 383849584 /nfs/dbraw/zinc/84/95/84/383849584.db2.gz PNEBTPSZLHHPLC-UHFFFAOYSA-N 0 0 242.282 1.242 50 30 BDEARN CC1(C)C(C(=O)ON2C(=O)CCC2=O)C1(C)C ZINC000000296805 383850305 /nfs/dbraw/zinc/85/03/05/383850305.db2.gz WMFZEBUYYHEXEM-UHFFFAOYSA-N 0 0 239.271 1.276 50 30 BDEARN N#Cc1cnccc1NC(=O)CC(F)(F)F ZINC000334475697 383908696 /nfs/dbraw/zinc/90/86/96/383908696.db2.gz MLWCYNMEFIGCME-UHFFFAOYSA-N 0 0 229.161 1.266 50 30 BDEARN CC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(O)c1 ZINC000000189749 383888775 /nfs/dbraw/zinc/88/87/75/383888775.db2.gz WKUHDHCCESEGAD-LBPRGKRZSA-N 0 0 246.266 1.609 50 30 BDEARN O=[S@]1OC[C@H](COc2ccc(Cl)cc2)O1 ZINC000071776860 384000079 /nfs/dbraw/zinc/00/00/79/384000079.db2.gz MYZBYHKKLQVZRQ-BJOHPYRUSA-N 0 0 248.687 1.713 50 30 BDEARN COc1ccc([C@@H](C#N)C=O)cc1OC ZINC000003209338 384003335 /nfs/dbraw/zinc/00/33/35/384003335.db2.gz FNPUMVINNQFVCE-VIFPVBQESA-N 0 0 205.213 1.510 50 30 BDEARN Cc1ccc(S(=O)(=O)CCC#N)cc1C ZINC000002030432 383946918 /nfs/dbraw/zinc/94/69/18/383946918.db2.gz SWOYAUHKJYFBEH-UHFFFAOYSA-N 0 0 223.297 1.991 50 30 BDEARN CO[C@H](C(=O)NCC#N)c1ccccc1 ZINC000050437592 384043428 /nfs/dbraw/zinc/04/34/28/384043428.db2.gz 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BDEARN CC#CC[N@H+]1CC=C(C[C@@H](C)NC(=O)CC)CC1 ZINC000067967416 384094370 /nfs/dbraw/zinc/09/43/70/384094370.db2.gz DFVZUVSOMMIDQE-CYBMUJFWSA-N 0 0 248.370 1.947 50 30 BDEARN Cn1ncc(C(=O)CC#N)c1C(F)(F)F ZINC000005816058 384133342 /nfs/dbraw/zinc/13/33/42/384133342.db2.gz OQCHMTIUZQPSHV-UHFFFAOYSA-N 0 0 217.150 1.535 50 30 BDEARN N#CCSc1n[nH]c(N=NC2CCCC2)n1 ZINC000006855113 384169794 /nfs/dbraw/zinc/16/97/94/384169794.db2.gz ONYYCZZLAJQDQH-UHFFFAOYSA-N 0 0 236.304 1.762 50 30 BDEARN CN1C(=O)C[C@@](CCC#N)(c2ccccc2)C1=O ZINC000071773208 384178149 /nfs/dbraw/zinc/17/81/49/384178149.db2.gz HFWRXNVZZGDSAA-AWEZNQCLSA-N 0 0 242.278 1.617 50 30 BDEARN CO[C@H](C)C(=O)Nc1nnc(C2CCC2)[nH]1 ZINC000097376646 384181745 /nfs/dbraw/zinc/18/17/45/384181745.db2.gz OEKZYPKSCNTREI-ZCFIWIBFSA-N 0 0 224.264 1.695 50 30 BDEARN C=CCO/N=C/C1C(=O)CC(C)(C)CC1=O ZINC000100319858 384276878 /nfs/dbraw/zinc/27/68/78/384276878.db2.gz HZWMFFXLNDVJDJ-MDWZMJQESA-N 0 0 223.272 1.749 50 30 BDEARN N#Cc1ccc(Cn2ccncc2=O)c(F)c1 ZINC000310413776 384304046 /nfs/dbraw/zinc/30/40/46/384304046.db2.gz MMLDCKYDDUWTKT-UHFFFAOYSA-N 0 0 229.214 1.302 50 30 BDEARN CN1CCOc2cc(NC(=O)CC#N)ccc21 ZINC000408523200 384286081 /nfs/dbraw/zinc/28/60/81/384286081.db2.gz PRXYPQYMMDPZMK-UHFFFAOYSA-N 0 0 231.255 1.367 50 30 BDEARN CC(N=Nc1ccc2nncn2n1)c1ccco1 ZINC000004956082 384299685 /nfs/dbraw/zinc/29/96/85/384299685.db2.gz ZBVMZNLTJHSROM-MDWZMJQESA-N 0 0 242.242 1.553 50 30 BDEARN CC(=NNc1ccnc(=O)[nH]1)c1ccncc1 ZINC000004993487 384354144 /nfs/dbraw/zinc/35/41/44/384354144.db2.gz JSZLQYIGWBMDAZ-OVCLIPMQSA-N 0 0 229.243 1.001 50 30 BDEARN CSC(=N)NN=Cc1cc(C)ccc1O ZINC000013638809 384367832 /nfs/dbraw/zinc/36/78/32/384367832.db2.gz AUYZAAGSGFULLW-WUXMJOGZSA-N 0 0 223.301 1.712 50 30 BDEARN C=CCSc1nn2c(nnc(C)c2=O)s1 ZINC000004347035 384326210 /nfs/dbraw/zinc/32/62/10/384326210.db2.gz MSAXHRDGFGYPFQ-UHFFFAOYSA-N 0 0 240.313 1.133 50 30 BDEARN N#Cc1ncn(Cc2ccc3c(c2)OCO3)c1N ZINC000005020364 384385741 /nfs/dbraw/zinc/38/57/41/384385741.db2.gz LYHYZYPUUCBRDJ-UHFFFAOYSA-N 0 0 242.238 1.114 50 30 BDEARN C#CCN1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000106869607 384533326 /nfs/dbraw/zinc/53/33/26/384533326.db2.gz GCSGXKDBGOAZAG-SNVBAGLBSA-N 0 0 224.304 1.219 50 30 BDEARN COc1ccc([C@@H](C#N)N(C)C)cc1OC ZINC000019934641 384558874 /nfs/dbraw/zinc/55/88/74/384558874.db2.gz WXKMESAFVQHWPP-SNVBAGLBSA-N 0 0 220.272 1.830 50 30 BDEARN COC(=O)c1cc2occc2n1C[C@H]1CO1 ZINC000002531948 384572697 /nfs/dbraw/zinc/57/26/97/384572697.db2.gz KPCBGSKAJBPGBU-ZETCQYMHSA-N 0 0 221.212 1.420 50 30 BDEARN CN(C)C[C@@H](C#N)[C@H](O)c1ccccc1 ZINC000020283229 384611232 /nfs/dbraw/zinc/61/12/32/384611232.db2.gz WCZVTQMRUOZDCR-VXGBXAGGSA-N 0 0 204.273 1.421 50 30 BDEARN C#CCC(C)(C)COC(=O)c1cnn(C)c1 ZINC000097050268 384618314 /nfs/dbraw/zinc/61/83/14/384618314.db2.gz QIJPPLYXYMIDHI-UHFFFAOYSA-N 0 0 220.272 1.626 50 30 BDEARN CC(NCCCO)=C1C(=O)CC(C)(C)CC1=O ZINC000100239237 384625497 /nfs/dbraw/zinc/62/54/97/384625497.db2.gz 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C=C(C)Cn1c(-c2ccccn2)noc1=O ZINC000069452759 188488087 /nfs/dbraw/zinc/48/80/87/188488087.db2.gz PJUUSLRWYPSQNH-UHFFFAOYSA-N 0 0 217.228 1.474 50 30 BDEARN N#CCCn1nnc(-c2cccc(Cl)c2)n1 ZINC000006646423 181039832 /nfs/dbraw/zinc/03/98/32/181039832.db2.gz ULYDSWZJDNTGQW-UHFFFAOYSA-N 0 0 233.662 1.907 50 30 BDEARN N#CCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004056634 181033878 /nfs/dbraw/zinc/03/38/78/181033878.db2.gz KOSHCVNYQCNGAV-UHFFFAOYSA-N 0 0 205.173 1.447 50 30 BDEARN N#CCCCN1C(=O)c2ccccc2C1=O ZINC000001598528 181035892 /nfs/dbraw/zinc/03/58/92/181035892.db2.gz VORDNGFQVIFSBE-UHFFFAOYSA-N 0 0 214.224 1.586 50 30 BDEARN N#CCCN(N)C(=S)Nc1ccc(F)cc1 ZINC000003249240 181037578 /nfs/dbraw/zinc/03/75/78/181037578.db2.gz GDCQESGSNWABRL-UHFFFAOYSA-N 0 0 238.291 1.612 50 30 BDEARN N#CCCn1nc(-c2ccc(F)cc2)oc1=O ZINC000009154923 181039058 /nfs/dbraw/zinc/03/90/58/181039058.db2.gz ICQHUKYVIMIDBJ-UHFFFAOYSA-N 0 0 233.202 1.556 50 30 BDEARN N#CCCn1ncc2c3ccccc3[nH]c2c1=O ZINC000057541826 181039710 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