smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=Nc2ccc(F)c(F)c2)C(=Cc2cccnc2)S1 ZINC000095473418 185372838 /nfs/dbraw/zinc/37/28/38/185372838.db2.gz RYWRDFRESRRNDX-AWNIVKPZSA-N 0 0 317.320 4.092 50 30 DIEARN CCCCCCCCN1CCc2c1n1nc(C)cc1nc2C ZINC000095691631 185383156 /nfs/dbraw/zinc/38/31/56/185383156.db2.gz KMTXJRBRSJYSGH-UHFFFAOYSA-N 0 0 300.450 4.069 50 30 DIEARN C=CCOc1cccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)c1 ZINC000096662911 185385359 /nfs/dbraw/zinc/38/53/59/185385359.db2.gz YMCQFJHUQZZAOZ-YBEGLDIGSA-N 0 0 311.768 4.398 50 30 DIEARN O=C(/C=C\c1ccc(O)cc1)c1ccc(N2CCCC2)c(F)c1 ZINC000096765771 185386579 /nfs/dbraw/zinc/38/65/79/185386579.db2.gz PAUYBKIJHRBSEP-YHYXMXQVSA-N 0 0 311.356 4.028 50 30 DIEARN O=C(/C=C\c1cccnc1)c1ccc(N2CCCCCC2)cc1 ZINC000096765764 185386591 /nfs/dbraw/zinc/38/65/91/185386591.db2.gz NWYZNVSUHGQRHL-GHXNOFRVSA-N 0 0 306.409 4.358 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccccc2C(F)(F)F)cc1O ZINC000096766338 185386615 /nfs/dbraw/zinc/38/66/15/185386615.db2.gz DKKGKJWDYYHYBL-VURMDHGXSA-N 0 0 322.282 4.316 50 30 DIEARN O=C(/C=C\c1ccc(F)c(Br)c1)c1ccccc1 ZINC000096766179 185386703 /nfs/dbraw/zinc/38/67/03/185386703.db2.gz SFXKGUKZGCHWCR-CLFYSBASSA-N 0 0 305.146 4.484 50 30 DIEARN N#Cc1ccc(C(=O)/C=C\c2cc(Br)cs2)cc1 ZINC000096766325 185386721 /nfs/dbraw/zinc/38/67/21/185386721.db2.gz SIUPXXZUKBKWSR-WAYWQWQTSA-N 0 0 318.195 4.278 50 30 DIEARN Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc3c(c1)OCCO3)CC2 ZINC000096767068 185386912 /nfs/dbraw/zinc/38/69/12/185386912.db2.gz FQAOJPCOIXIWPE-WJDWOHSUSA-N 0 0 320.388 4.287 50 30 DIEARN CCCOc1ccc(/C=C2/COc3ccc(OC)cc3C2=O)cc1 ZINC000096812637 185388770 /nfs/dbraw/zinc/38/87/70/185388770.db2.gz SOMSMVVNGWKHJD-PTNGSMBKSA-N 0 0 324.376 4.143 50 30 DIEARN O=C(/C=C\c1ccc(F)c(F)c1)c1nc2ccccc2s1 ZINC000096861761 185389942 /nfs/dbraw/zinc/38/99/42/185389942.db2.gz NOAYPLJRGHDTRN-VURMDHGXSA-N 0 0 301.317 4.471 50 30 DIEARN Cc1cn2c(/C=C\C(=O)c3ccc(F)cc3)c(C)nc2s1 ZINC000096930282 185392242 /nfs/dbraw/zinc/39/22/42/185392242.db2.gz AGJJDDVEYCTFHS-FPLPWBNLSA-N 0 0 300.358 4.048 50 30 DIEARN N#Cc1cccc(CNc2ccc(F)c(Br)c2)c1 ZINC000095407795 185356431 /nfs/dbraw/zinc/35/64/31/185356431.db2.gz ZDUPAQRJPBPZNN-UHFFFAOYSA-N 0 0 305.150 4.072 50 30 DIEARN CC(C)[C@]12CC[C@](C)(O1)[C@@H](Oc1cccc(Cl)c1C#N)C2 ZINC000013401054 190637859 /nfs/dbraw/zinc/63/78/59/190637859.db2.gz QDEQYGBSWYCFFJ-YESZJQIVSA-N 0 0 305.805 4.327 50 30 DIEARN CC#CCCNC(=O)Nc1cc2oc3ccccc3c2cc1OC ZINC000095467008 185372038 /nfs/dbraw/zinc/37/20/38/185372038.db2.gz PGSHFCFRAUTDSZ-UHFFFAOYSA-N 0 0 322.364 4.130 50 30 DIEARN O=C1c2c3cc(F)ccc3[nH]c2CC/C1=C/c1ccc(O)cc1 ZINC000097029943 185399111 /nfs/dbraw/zinc/39/91/11/185399111.db2.gz WNNRKVVINSMZLU-XFXZXTDPSA-N 0 0 307.324 4.225 50 30 DIEARN C=CCN(CC=C)C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1 ZINC000072003757 191033008 /nfs/dbraw/zinc/03/30/08/191033008.db2.gz KOAMRFYZJXZUCY-HNNXBMFYSA-N 0 0 309.409 4.153 50 30 DIEARN C=C1C[C@@]2(C)C(=C[C@H]1O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000071770974 191029934 /nfs/dbraw/zinc/02/99/34/191029934.db2.gz PAAXMAAEFRDDQS-RMWFXKKMSA-N 0 0 316.485 4.227 50 30 DIEARN O=C1c2ccccc2S/C1=C\c1ccc(Br)o1 ZINC000000069737 180683541 /nfs/dbraw/zinc/68/35/41/180683541.db2.gz RLZVFTUSIJWKKB-XFFZJAGNSA-N 0 0 307.168 4.372 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(C(F)(F)F)cc1 ZINC000000102693 180693006 /nfs/dbraw/zinc/69/30/06/180693006.db2.gz WRLDQBDTDVCZNA-UHFFFAOYSA-N 0 0 302.251 4.168 50 30 DIEARN COc1cc(/C=N/c2ccc3ncccc3c2)cc(OC)c1OC ZINC000000266547 180742290 /nfs/dbraw/zinc/74/22/90/180742290.db2.gz MEPIBJHDYDATKP-CIAFOILYSA-N 0 0 322.364 4.011 50 30 DIEARN C=CCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000000273017 180744667 /nfs/dbraw/zinc/74/46/67/180744667.db2.gz XVNUSQXXGRTPSP-UHFFFAOYSA-N 0 0 318.336 4.050 50 30 DIEARN Cc1ccc(-c2cc(-c3ccncc3)c(C#N)c(N)c2C#N)cc1 ZINC000000278531 180746202 /nfs/dbraw/zinc/74/62/02/180746202.db2.gz AAGJITCXSPKKCT-UHFFFAOYSA-N 0 0 310.360 4.050 50 30 DIEARN N#C[C@@H](c1ccccc1)c1ccc(Sc2ccccc2)nn1 ZINC000001400151 180861621 /nfs/dbraw/zinc/86/16/21/180861621.db2.gz BXFIKXZZVRUCOB-INIZCTEOSA-N 0 0 303.390 4.283 50 30 DIEARN N#Cc1ccc(Oc2ccc([N+](=O)[O-])cc2Br)cc1 ZINC000001406344 180863292 /nfs/dbraw/zinc/86/32/92/180863292.db2.gz KFFZEDUQALGKRW-UHFFFAOYSA-N 0 0 319.114 4.021 50 30 DIEARN Cc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1 ZINC000001387397 180858419 /nfs/dbraw/zinc/85/84/19/180858419.db2.gz HWIMPZKNOVMXKS-UHFFFAOYSA-N 0 0 303.390 4.475 50 30 aggregator DIEARN Cc1nc(-c2ccccc2Cl)sc1C(=O)/C=C/N(C)C ZINC000001390102 180858831 /nfs/dbraw/zinc/85/88/31/180858831.db2.gz IKLGZRMGCHJGFL-CMDGGOBGSA-N 0 0 306.818 4.030 50 30 DIEARN C=C(C)Cn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000002359887 180921186 /nfs/dbraw/zinc/92/11/86/180921186.db2.gz SCHDRBSMDJTICQ-UHFFFAOYSA-N 0 0 322.408 4.220 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(OC(F)(F)F)cc1 ZINC000002504517 180928408 /nfs/dbraw/zinc/92/84/08/180928408.db2.gz OUVUSBUNUANFMW-UHFFFAOYSA-N 0 0 318.250 4.048 50 30 DIEARN CSc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#N ZINC000003104716 180981344 /nfs/dbraw/zinc/98/13/44/180981344.db2.gz PHPPTUKLJHBQSO-UHFFFAOYSA-N 0 0 302.786 4.186 50 30 DIEARN Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N ZINC000003242400 180995279 /nfs/dbraw/zinc/99/52/79/180995279.db2.gz UXVXXMIMZWXKOB-UHFFFAOYSA-N 0 0 324.330 4.213 50 30 DIEARN N#Cc1ccc(CCC(=O)c2ccc(Br)cc2)cc1 ZINC000003327264 181006010 /nfs/dbraw/zinc/00/60/10/181006010.db2.gz GPXLIRUZRSRSNU-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN CCCN(CC1CC1)c1oc(-c2ccc(Cl)cc2)nc1C#N ZINC000003293015 181001643 /nfs/dbraw/zinc/00/16/43/181001643.db2.gz GMMZHXUZSYHULV-UHFFFAOYSA-N 0 0 315.804 4.493 50 30 DIEARN COc1ccc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1 ZINC000003304823 181002157 /nfs/dbraw/zinc/00/21/57/181002157.db2.gz SUSSEGPMBGFAFN-CYBMUJFWSA-N 0 0 319.364 4.395 50 30 DIEARN Cc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1C ZINC000003368722 181012290 /nfs/dbraw/zinc/01/22/90/181012290.db2.gz CNUUAYUIIIFFGH-AWEZNQCLSA-N 0 0 310.422 4.294 50 30 DIEARN N#Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000003403143 181015600 /nfs/dbraw/zinc/01/56/00/181015600.db2.gz BCQYUKYIAYTIME-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN O=C(/C=C/c1ccccc1)c1cc2cc(Cl)ccc2oc1=O ZINC000003911110 181057247 /nfs/dbraw/zinc/05/72/47/181057247.db2.gz PQYWVZDQDMUNAT-SOFGYWHQSA-N 0 0 310.736 4.343 50 30 DIEARN O=C(/C=C/c1cccc(Cl)c1)c1cc2ccccc2oc1=O ZINC000003911128 181057344 /nfs/dbraw/zinc/05/73/44/181057344.db2.gz YXIWIZBDSBSPDE-CMDGGOBGSA-N 0 0 310.736 4.343 50 30 DIEARN N#Cc1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)cc1 ZINC000003908268 181056374 /nfs/dbraw/zinc/05/63/74/181056374.db2.gz YEXSXCCMMFJZBM-UHFFFAOYSA-N 0 0 323.739 4.119 50 30 DIEARN COc1ccc(CNC(=S)Nc2ccccc2)cc1Cl ZINC000004006291 181061358 /nfs/dbraw/zinc/06/13/58/181061358.db2.gz IRUNHOGJRPZECO-UHFFFAOYSA-N 0 0 306.818 4.247 50 30 DIEARN Cc1ccccc1-c1nc(SCC#N)c(C#N)c2c1CCC2 ZINC000004051683 181067201 /nfs/dbraw/zinc/06/72/01/181067201.db2.gz MTNBJVLDNOCRLO-UHFFFAOYSA-N 0 0 305.406 4.033 50 30 DIEARN Cc1cc(C)c(C#N)c(OCc2cccc(C(F)(F)F)c2)n1 ZINC000004053859 181067356 /nfs/dbraw/zinc/06/73/56/181067356.db2.gz WDTIBQXLPTWHED-UHFFFAOYSA-N 0 0 306.287 4.168 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 ZINC000004070048 181068514 /nfs/dbraw/zinc/06/85/14/181068514.db2.gz LFQDTBSEUYGRCV-LBPRGKRZSA-N 0 0 310.422 4.305 50 30 DIEARN CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1 ZINC000004072860 181069628 /nfs/dbraw/zinc/06/96/28/181069628.db2.gz CUQKXASGQGAZRR-MHWRWJLKSA-N 0 0 302.355 4.035 50 30 DIEARN C[C@H]1CCc2sc(NC(=O)c3cccc(F)c3)c(C#N)c2C1 ZINC000004075649 181070535 /nfs/dbraw/zinc/07/05/35/181070535.db2.gz FZGNNHAUPQQNIH-JTQLQIEISA-N 0 0 314.385 4.136 50 30 DIEARN C=CCc1cccc(C=NNc2ccc3ccccc3n2)c1O ZINC000004116129 181075567 /nfs/dbraw/zinc/07/55/67/181075567.db2.gz UGULIDAOBZKPGF-DEDYPNTBSA-N 0 0 303.365 4.115 50 30 DIEARN COc1ccc2ccccc2c1CN=Nc1ccccc1[N+](=O)[O-] ZINC000004119216 181076053 /nfs/dbraw/zinc/07/60/53/181076053.db2.gz PFYDBRHGKOPBKS-XDHOZWIPSA-N 0 0 321.336 4.203 50 30 DIEARN CN(Cc1ccccc1)c1oc(/C=C/c2ccccc2)nc1C#N ZINC000004186477 181083028 /nfs/dbraw/zinc/08/30/28/181083028.db2.gz VAYCDEGOWBXZIO-OUKQBFOZSA-N 0 0 315.376 4.353 50 30 DIEARN CC1CC(C)(C)CC1=CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004419818 181108770 /nfs/dbraw/zinc/10/87/70/181108770.db2.gz IWXUUPGNWKJGAG-CXUHLZMHSA-N 0 0 318.333 4.037 50 30 DIEARN Cc1ccc(-c2nc(CC#N)sc2NC(=O)c2ccco2)cc1 ZINC000004387686 181105843 /nfs/dbraw/zinc/10/58/43/181105843.db2.gz VPMOFLNRINAGEY-UHFFFAOYSA-N 0 0 323.377 4.030 50 30 DIEARN FC(F)(F)c1csc(N=NCc2ccccc2Cl)n1 ZINC000004394704 181106548 /nfs/dbraw/zinc/10/65/48/181106548.db2.gz ZWXHVYWKWUTFSU-FZSIALSZSA-N 0 0 305.712 4.261 50 30 DIEARN FC(F)(F)c1csc(N=NCc2ccc(Cl)cc2)n1 ZINC000004394705 181106685 /nfs/dbraw/zinc/10/66/85/181106685.db2.gz PXOAIMBUPYXRGA-FZSIALSZSA-N 0 0 305.712 4.261 50 30 DIEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccsc1 ZINC000004482058 181112744 /nfs/dbraw/zinc/11/27/44/181112744.db2.gz OELUEBCHBRVAQY-KPKJPENVSA-N 0 0 320.826 4.293 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000004582878 181126734 /nfs/dbraw/zinc/12/67/34/181126734.db2.gz FTECEXAWFUIWJG-NYYWCZLTSA-N 0 0 317.182 4.354 50 30 biogenic DIEARN CCCN1C(=O)/C(=C\c2cccnc2)S/C1=N/c1ccccc1 ZINC000004661066 181133484 /nfs/dbraw/zinc/13/34/84/181133484.db2.gz LUHVFJLVPGWGCB-UIJPVKIYSA-N 0 0 323.421 4.096 50 30 DIEARN N#Cc1c(=S)[nH]c2c(c1-c1cccs1)-c1ccccc1C2=O ZINC000004648834 181131476 /nfs/dbraw/zinc/13/14/76/181131476.db2.gz BEZAFQILIUERJQ-UHFFFAOYSA-N 0 0 320.398 4.182 50 30 DIEARN CC[C@H](C)c1ccc(OCC(=O)Nc2ccccc2C#N)cc1 ZINC000004691068 181137084 /nfs/dbraw/zinc/13/70/84/181137084.db2.gz RQPSLEZWFZQQQJ-AWEZNQCLSA-N 0 0 308.381 4.089 50 30 DIEARN CCOC(=O)c1ccc2c(c1)CC/C(=C\c1ccc(F)cc1)C2=O ZINC000004709798 181140609 /nfs/dbraw/zinc/14/06/09/181140609.db2.gz BAPRJYSZZLLXKS-RVDMUPIBSA-N 0 0 324.351 4.215 50 30 DIEARN CSC1=N/C(=C\c2cccc(Cl)c2Cl)C(=O)S1 ZINC000004755415 181148830 /nfs/dbraw/zinc/14/88/30/181148830.db2.gz YYQJHGUHVJZEGO-YVMONPNESA-N 0 0 304.223 4.327 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000004792930 181152483 /nfs/dbraw/zinc/15/24/83/181152483.db2.gz OZNWGTLDVOTTDT-RMKNXTFCSA-N 0 0 301.729 4.453 50 30 DIEARN C/C(=N\N=c1/sc2ccccc2n1C)c1ccc(Cl)cc1 ZINC000004819088 181156090 /nfs/dbraw/zinc/15/60/90/181156090.db2.gz KNTWOVGUXGGUTD-DZKKHAQYSA-N 0 0 315.829 4.218 50 30 DIEARN N#Cc1ccccc1NC(=O)CCSc1ccc(Cl)cc1 ZINC000004834707 181159249 /nfs/dbraw/zinc/15/92/49/181159249.db2.gz QNJHPQNPKSPDQB-UHFFFAOYSA-N 0 0 316.813 4.333 50 30 DIEARN COc1cc(/C=C/C(=O)c2cccs2)ccc1OC(F)F ZINC000004834380 181159342 /nfs/dbraw/zinc/15/93/42/181159342.db2.gz ANRCFJBFDREDLZ-GQCTYLIASA-N 0 0 310.321 4.254 50 30 DIEARN O=C(/C=C/c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 ZINC000004862960 181164984 /nfs/dbraw/zinc/16/49/84/181164984.db2.gz IYRBLHGGKOIRPM-DUXPYHPUSA-N 0 0 310.393 4.214 50 30 DIEARN O=[N+]([O-])c1cccc(NN=C2c3ccccc3-c3ccccc32)c1 ZINC000004921409 181173169 /nfs/dbraw/zinc/17/31/69/181173169.db2.gz ZAZJBGWSNFLTOE-UHFFFAOYSA-N 0 0 315.332 4.440 50 30 DIEARN COc1ccc(CC=C(C)N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004996102 181187569 /nfs/dbraw/zinc/18/75/69/181187569.db2.gz GZBBFYICMUYJAT-NXPZCULJSA-N 0 0 311.341 4.105 50 30 DIEARN O=C(/C(=C/c1ccsc1)C(=O)C(F)(F)F)c1ccccc1 ZINC000005017716 181190973 /nfs/dbraw/zinc/19/09/73/181190973.db2.gz WXMLQZDYNZTDAA-WQLSENKSSA-N 0 0 310.296 4.146 50 30 DIEARN CSc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000005129756 181207141 /nfs/dbraw/zinc/20/71/41/181207141.db2.gz PKDRUUPLMUEDJQ-XBXARRHUSA-N 0 0 312.390 4.076 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000005128004 181207418 /nfs/dbraw/zinc/20/74/18/181207418.db2.gz QVISVCOTGXFFNQ-WEVVVXLNSA-N 0 0 301.729 4.453 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000005159568 181211641 /nfs/dbraw/zinc/21/16/41/181211641.db2.gz RIAYIRFYWCEXLV-POHAHGRESA-N 0 0 302.757 4.253 50 30 DIEARN CC(C)N=Nc1ccc(Cc2ccc(Cl)cc2Cl)nn1 ZINC000005186061 181214786 /nfs/dbraw/zinc/21/47/86/181214786.db2.gz VNISQPPDQWTCNZ-UHFFFAOYSA-N 0 0 309.200 4.182 50 30 DIEARN CCCOc1ccccc1CN=NC(=S)Nc1ccccc1 ZINC000005237169 181219604 /nfs/dbraw/zinc/21/96/04/181219604.db2.gz PCMVIEJUXFUGAO-QGOAFFKASA-N 0 0 313.426 4.207 50 30 DIEARN CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(C(C)C)cc3)cc21 ZINC000005211823 181217545 /nfs/dbraw/zinc/21/75/45/181217545.db2.gz FNGLMYAOLFNVLY-XJGUCPAXSA-N 0 0 309.413 4.200 50 30 DIEARN CO/N=C1\C[C@@H](C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)cc21 ZINC000005211821 181217907 /nfs/dbraw/zinc/21/79/07/181217907.db2.gz YPIJPSLKDLRPHL-CKZKCJOCSA-N 0 0 323.440 4.374 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)o1 ZINC000005376673 181236382 /nfs/dbraw/zinc/23/63/82/181236382.db2.gz FXMTUIJSEHVINP-OQLLNIDSSA-N 0 0 312.394 4.096 50 30 DIEARN CC(=O)C(=NNc1cccc(Cl)c1)Nc1ccccc1Cl ZINC000005377898 181236470 /nfs/dbraw/zinc/23/64/70/181236470.db2.gz UWDBZNBAJXLXGU-UHFFFAOYSA-N 0 0 322.195 4.229 50 30 DIEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)cc1 ZINC000005376908 181236699 /nfs/dbraw/zinc/23/66/99/181236699.db2.gz LEJOWHFXKRLSEQ-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN C=CCn1c(COc2ccc3ccccc3c2C)n[nH]c1=S ZINC000005488473 181249011 /nfs/dbraw/zinc/24/90/11/181249011.db2.gz LHIZGDIXWGPSIG-UHFFFAOYSA-N 0 0 311.410 4.167 50 30 DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C)cn2)c1 ZINC000005523615 181252953 /nfs/dbraw/zinc/25/29/53/181252953.db2.gz OKNIIUVVBUDOKV-UHFFFAOYSA-N 0 0 309.413 4.480 50 30 DIEARN Cc1cc2sc(NC(=O)c3cccc(C#N)c3)nc2c(C)c1 ZINC000005637445 181267485 /nfs/dbraw/zinc/26/74/85/181267485.db2.gz JEQGKPMQDLTOCR-UHFFFAOYSA-N 0 0 307.378 4.037 50 30 DIEARN N#Cc1cc([N+](=O)[O-])ccc1NCCCSc1ccccc1 ZINC000005688963 181273089 /nfs/dbraw/zinc/27/30/89/181273089.db2.gz XXOGUHBGSWYCQD-UHFFFAOYSA-N 0 0 313.382 4.061 50 30 DIEARN CC(C=NN1C(=S)N=NC1C1CCCCC1)=Cc1ccco1 ZINC000005883570 181293253 /nfs/dbraw/zinc/29/32/53/181293253.db2.gz LIJOPJXUBNHEIH-SVSXJNCISA-N 0 0 316.430 4.145 50 30 DIEARN COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC ZINC000005918782 181295578 /nfs/dbraw/zinc/29/55/78/181295578.db2.gz AHELWIJCSYXHNX-VQHVLOKHSA-N 0 0 302.757 4.253 50 30 DIEARN CC(C)(C)c1cc(NC(=O)COC2CCCCC2)c(C#N)s1 ZINC000089694647 192844727 /nfs/dbraw/zinc/84/47/27/192844727.db2.gz MMHNEAIFYMGWSJ-UHFFFAOYSA-N 0 0 320.458 4.205 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1cccc(C)c1)=Cc1ccco1 ZINC000006055649 181309384 /nfs/dbraw/zinc/30/93/84/181309384.db2.gz SKKZNDAQJOWAQT-HWVXOFFASA-N 0 0 324.409 4.073 50 30 DIEARN CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C#N ZINC000006122897 181314826 /nfs/dbraw/zinc/31/48/26/181314826.db2.gz QYQYTSZVBUJRBL-UHFFFAOYSA-N 0 0 304.802 4.396 50 30 DIEARN C/C(=C\C(=O)c1ccc2noc(-c3ccc(F)cc3)c2c1)N(C)C ZINC000006157467 181316862 /nfs/dbraw/zinc/31/68/62/181316862.db2.gz HFEHVFDZDBVEQJ-ZRDIBKRKSA-N 0 0 324.355 4.282 50 30 DIEARN N#Cc1ccsc1NC(=O)CSc1ccccc1Cl ZINC000006351786 181333875 /nfs/dbraw/zinc/33/38/75/181333875.db2.gz WYPNLVRQNVKAMA-UHFFFAOYSA-N 0 0 308.815 4.004 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2ccc(C(C)=O)cc2)cc1 ZINC000006387533 181336286 /nfs/dbraw/zinc/33/62/86/181336286.db2.gz QWIMQWBDZGIUQA-OUKQBFOZSA-N 0 0 309.365 4.096 50 30 DIEARN COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1O ZINC000006428408 181340985 /nfs/dbraw/zinc/34/09/85/181340985.db2.gz HVKFZDGQVRUGMV-HWKANZROSA-N 0 0 312.409 4.200 50 30 DIEARN N#Cc1ccc(COC(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000006472251 181343566 /nfs/dbraw/zinc/34/35/66/181343566.db2.gz HXCGCXZBWLXXCU-UHFFFAOYSA-N 0 0 306.148 4.222 50 30 DIEARN N#Cc1ccsc1NC(=O)c1cc(Cl)nc2ccccc21 ZINC000006610229 181360680 /nfs/dbraw/zinc/36/06/80/181360680.db2.gz AHPUKEKLUXMRDO-UHFFFAOYSA-N 0 0 313.769 4.074 50 30 DIEARN CCOc1ccc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1 ZINC000006595847 181359229 /nfs/dbraw/zinc/35/92/29/181359229.db2.gz PFLJJEYFOBFLDY-UHFFFAOYSA-N 0 0 311.385 4.357 50 30 DIEARN CC[C@H](C)c1ccc(NC(=O)COc2ccccc2C#N)cc1 ZINC000006619064 181361423 /nfs/dbraw/zinc/36/14/23/181361423.db2.gz DCWAJSRJVMVXBH-AWEZNQCLSA-N 0 0 308.381 4.089 50 30 DIEARN COc1cccc(CSc2nc3ccccc3n2CCC#N)c1 ZINC000006648181 181364700 /nfs/dbraw/zinc/36/47/00/181364700.db2.gz YRQHGHSUHSERHN-UHFFFAOYSA-N 0 0 323.421 4.251 50 30 DIEARN Cc1cccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCCC2)c1 ZINC000006768479 181385233 /nfs/dbraw/zinc/38/52/33/181385233.db2.gz JHGZEJMEJMFITQ-UHFFFAOYSA-N 0 0 319.412 4.254 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257346223 203069166 /nfs/dbraw/zinc/06/91/66/203069166.db2.gz VFHDKUZLECTSQR-SWSIEINOSA-N 0 0 318.501 4.307 50 30 DIEARN N#Cc1ccccc1CSc1nnc(Nc2ccccc2)s1 ZINC000007733625 181490334 /nfs/dbraw/zinc/49/03/34/181490334.db2.gz WXRLNXPNGZBJNP-UHFFFAOYSA-N 0 0 324.434 4.446 50 30 DIEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)o1 ZINC000095117744 193424549 /nfs/dbraw/zinc/42/45/49/193424549.db2.gz RWSPROWIPNJILK-CHWSQXEVSA-N 0 0 308.381 4.215 50 30 DIEARN Cc1nnc([C@H](C)Sc2ccc(C#N)c(C(F)(F)F)c2)o1 ZINC000095997477 193485316 /nfs/dbraw/zinc/48/53/16/193485316.db2.gz PSULKLXUNYDADP-ZETCQYMHSA-N 0 0 313.304 4.122 50 30 DIEARN COc1cc(C(C)=O)ccc1Oc1cccc(Cl)c1C#N ZINC000009450954 181622150 /nfs/dbraw/zinc/62/21/50/181622150.db2.gz HDWKDCHJHHMZLR-UHFFFAOYSA-N 0 0 301.729 4.215 50 30 DIEARN CC(C)c1ccc(-c2noc(COc3cccc(C#N)c3)n2)cc1 ZINC000012806207 181800226 /nfs/dbraw/zinc/80/02/26/181800226.db2.gz WXUYUNXKWVNHOK-UHFFFAOYSA-N 0 0 319.364 4.311 50 30 DIEARN N#Cc1cccc(/C=C/C(=O)c2ccccc2C(F)(F)F)c1 ZINC000012853099 181803687 /nfs/dbraw/zinc/80/36/87/181803687.db2.gz LVSBZQFOVUHASM-CMDGGOBGSA-N 0 0 301.267 4.473 50 30 DIEARN N#Cc1cccc(/C=C(\Cl)c2nc(-c3cccs3)no2)c1 ZINC000012856710 181804263 /nfs/dbraw/zinc/80/42/63/181804263.db2.gz WRUPIWZHGVSCAA-WQLSENKSSA-N 0 0 313.769 4.407 50 30 DIEARN C#Cc1cccc(NC(=O)CSc2nc3ccccc3s2)c1 ZINC000012972535 181816571 /nfs/dbraw/zinc/81/65/71/181816571.db2.gz FUPRARDTFLGQEL-UHFFFAOYSA-N 0 0 324.430 4.008 50 30 DIEARN O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccccc1Cl ZINC000012927895 181812833 /nfs/dbraw/zinc/81/28/33/181812833.db2.gz ZXYLEGSWCXEHRF-ZHACJKMWSA-N 0 0 308.768 4.422 50 30 DIEARN Cc1sc(NC(=O)c2ccc3ccccc3n2)c(C#N)c1C ZINC000013012160 181823234 /nfs/dbraw/zinc/82/32/34/181823234.db2.gz BCZZQHWHXOVXGA-UHFFFAOYSA-N 0 0 307.378 4.037 50 30 DIEARN COc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)c(OC)c1 ZINC000013483093 181854630 /nfs/dbraw/zinc/85/46/30/181854630.db2.gz VORNBMQZBNPRBR-OAHLLOKOSA-N 0 0 323.392 4.146 50 30 DIEARN Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cccc(F)c2)S1 ZINC000013748794 181889308 /nfs/dbraw/zinc/88/93/08/181889308.db2.gz ULSMLEVMWHZOPK-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN CCOc1ccc(CNc2ccc(C#N)c(Cl)c2)cc1OC ZINC000097262331 193700756 /nfs/dbraw/zinc/70/07/56/193700756.db2.gz HQRAEBQDVWTKRB-UHFFFAOYSA-N 0 0 316.788 4.231 50 30 DIEARN C=CCSC1=N/C(=C\C=C\c2ccc(OC)cc2)C(=O)S1 ZINC000015016437 181983588 /nfs/dbraw/zinc/98/35/88/181983588.db2.gz KEIVVCIXTDBVOP-VJDVQFHISA-N 0 0 317.435 4.141 50 30 DIEARN N#Cc1ccc(CN(Cc2ccco2)Cc2ccccc2)cc1 ZINC000015482893 182004816 /nfs/dbraw/zinc/00/48/16/182004816.db2.gz AWHYFPZATARDIQ-UHFFFAOYSA-N 0 0 302.377 4.354 50 30 DIEARN Cc1cc(C)n(-c2ccc3c(c2)oc2ccccc23)c(=O)c1C#N ZINC000016283325 182039029 /nfs/dbraw/zinc/03/90/29/182039029.db2.gz SSJYWPYGBWCURE-UHFFFAOYSA-N 0 0 314.344 4.225 50 30 DIEARN C=CCSc1nc2ccccc2n1C(=O)c1ccc(OC)cc1 ZINC000016790933 182060658 /nfs/dbraw/zinc/06/06/58/182060658.db2.gz TXTMDUDBLGPCIW-UHFFFAOYSA-N 0 0 324.405 4.012 50 30 DIEARN COc1ccc(CNc2c(C#N)cnc3ccc(Cl)cc32)cc1 ZINC000016840737 182061707 /nfs/dbraw/zinc/06/17/07/182061707.db2.gz LKKCCYFWBRECRZ-UHFFFAOYSA-N 0 0 323.783 4.381 50 30 DIEARN CC(C)c1ccc(S(=O)(=O)NN=C2CCCCCCC2)cc1 ZINC000017056264 182073365 /nfs/dbraw/zinc/07/33/65/182073365.db2.gz VDZPPCVAMQIXKJ-UHFFFAOYSA-N 0 0 322.474 4.189 50 30 DIEARN CCCC(CCC)=NNS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000017066517 182073965 /nfs/dbraw/zinc/07/39/65/182073965.db2.gz LQXITXBMAKSFTG-UHFFFAOYSA-N 0 0 324.490 4.219 50 30 DIEARN O=C1N/C(=N\c2ccccc2Cl)S/C1=C\c1cccs1 ZINC000017887622 182087712 /nfs/dbraw/zinc/08/77/12/182087712.db2.gz SEUGYSPCGGKQPO-WQLSENKSSA-N 0 0 320.826 4.293 50 30 DIEARN Cc1ccccc1/C=C1/S/C(=N\c2ccccc2C)NC1=O ZINC000017201294 182080102 /nfs/dbraw/zinc/08/01/02/182080102.db2.gz GUSHAKDPPXTVSY-LFIBNONCSA-N 0 0 308.406 4.195 50 30 DIEARN O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1cccs1 ZINC000018098811 182092866 /nfs/dbraw/zinc/09/28/66/182092866.db2.gz SWUCJZLINQKBBX-WQLSENKSSA-N 0 0 320.826 4.293 50 30 DIEARN N#Cc1c2c(c(C(F)(F)F)[nH]c1=S)-c1ccccc1CC2 ZINC000018217793 182099355 /nfs/dbraw/zinc/09/93/55/182099355.db2.gz SUMWNCKZJDQOIW-UHFFFAOYSA-N 0 0 306.312 4.026 50 30 DIEARN Cc1nc(NCc2ccccc2)c(C#N)c2c1CSC(C)(C)C2 ZINC000019204569 182107619 /nfs/dbraw/zinc/10/76/19/182107619.db2.gz BFAMAKUXSMPHNY-UHFFFAOYSA-N 0 0 323.465 4.442 50 30 DIEARN CC[C@H]1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1 ZINC000019707593 182137702 /nfs/dbraw/zinc/13/77/02/182137702.db2.gz WALRLCWOAAVLLL-NSHDSACASA-N 0 0 311.816 4.371 50 30 DIEARN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1 ZINC000019708128 182137884 /nfs/dbraw/zinc/13/78/84/182137884.db2.gz VODMZOFVPVXYQT-UHFFFAOYSA-N 0 0 309.756 4.424 50 30 DIEARN CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1C ZINC000019812636 182152642 /nfs/dbraw/zinc/15/26/42/182152642.db2.gz YJMWHWQDYJJZQR-LLVKDONJSA-N 0 0 324.384 4.008 50 30 DIEARN CSc1nc(NCC(C)C)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820645 182154268 /nfs/dbraw/zinc/15/42/68/182154268.db2.gz VLPCPQKFJYORAY-UHFFFAOYSA-N 0 0 312.442 4.114 50 30 DIEARN Cc1ccc(NCc2ccc(C#N)cc2)c(Br)c1 ZINC000019901636 182162537 /nfs/dbraw/zinc/16/25/37/182162537.db2.gz OERIWJPURLJPMU-UHFFFAOYSA-N 0 0 301.187 4.241 50 30 DIEARN O=C(CCCCCCSc1ccc2ccccc2c1)NO ZINC000019862625 182158302 /nfs/dbraw/zinc/15/83/02/182158302.db2.gz KPNNXHVGOKRBEF-UHFFFAOYSA-N 0 0 303.427 4.388 50 30 in-vitro DIEARN CN=C(Nc1cccc(C#N)c1)c1cc(Cl)cc(Cl)c1 ZINC000020404792 182215068 /nfs/dbraw/zinc/21/50/68/182215068.db2.gz XAFJNHCTZQGPCN-UHFFFAOYSA-N 0 0 304.180 4.163 50 30 DIEARN Cc1noc2c1[C@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020734248 182244878 /nfs/dbraw/zinc/24/48/78/182244878.db2.gz MWCCEXMYWSFQSS-AWEZNQCLSA-N 0 0 314.410 4.245 50 30 DIEARN Cc1c2cc(F)ccc2oc1C(=O)Nc1sccc1C#N ZINC000020676651 182243064 /nfs/dbraw/zinc/24/30/64/182243064.db2.gz YMWGGGFCCUPOBF-UHFFFAOYSA-N 0 0 300.314 4.066 50 30 DIEARN CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020790048 182247353 /nfs/dbraw/zinc/24/73/53/182247353.db2.gz WZVYKSULRNVZPV-UHFFFAOYSA-N 0 0 313.445 4.112 50 30 DIEARN Cc1cc(C)c2c(-c3ccccc3)nc(S[C@H](C)C#N)n2n1 ZINC000021722577 182287315 /nfs/dbraw/zinc/28/73/15/182287315.db2.gz MXQOMJMXFPAWRH-CYBMUJFWSA-N 0 0 308.410 4.017 50 30 DIEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccc(Cl)cc1)CO2 ZINC000022958047 182343579 /nfs/dbraw/zinc/34/35/79/182343579.db2.gz UVJOJUAZJHZLLQ-XYOKQWHBSA-N 0 0 300.741 4.007 50 30 DIEARN Cc1nc2ccc(Nc3ccc([N+](=O)[O-])cc3C#N)cc2s1 ZINC000024071177 182374103 /nfs/dbraw/zinc/37/41/03/182374103.db2.gz JDEUOGPDTUFYTG-UHFFFAOYSA-N 0 0 310.338 4.128 50 30 DIEARN COc1ccc2cc(COC(=O)c3cccc(C#N)c3)ccc2c1 ZINC000024831224 182392314 /nfs/dbraw/zinc/39/23/14/182392314.db2.gz GIXDJHDRNTTZKK-UHFFFAOYSA-N 0 0 317.344 4.077 50 30 DIEARN O=C(/C=C/c1c(F)cccc1F)c1nc2ccccc2s1 ZINC000024656872 182385995 /nfs/dbraw/zinc/38/59/95/182385995.db2.gz LBWPHDDCNRKCBD-CMDGGOBGSA-N 0 0 301.317 4.471 50 30 DIEARN Cc1nnc(Nc2cccc(OC3CCCC3)c2)c(C#N)c1C ZINC000029529727 182568983 /nfs/dbraw/zinc/56/89/83/182568983.db2.gz UNXWKMNIQDLAKR-UHFFFAOYSA-N 0 0 308.385 4.030 50 30 DIEARN C=C(C)CN(CC)C(=O)Nc1cc(-c2nc(C)co2)ccc1C ZINC000095414297 335035802 /nfs/dbraw/zinc/03/58/02/335035802.db2.gz WAMDCJZZKQSQCD-UHFFFAOYSA-N 0 0 313.401 4.388 50 30 DIEARN N#Cc1ccc(-c2ccc(OC(=O)/C=C\c3ccco3)cc2)cc1 ZINC000033748347 182720997 /nfs/dbraw/zinc/72/09/97/182720997.db2.gz HCAUYOCHMNXQFQ-QXMHVHEDSA-N 0 0 315.328 4.437 50 30 DIEARN C=CCc1ccc(OCCCn2ncc3ccccc32)c(OC)c1 ZINC000035606223 182781666 /nfs/dbraw/zinc/78/16/66/182781666.db2.gz BNYYRYDPHXNIDO-UHFFFAOYSA-N 0 0 322.408 4.243 50 30 DIEARN CC(C)c1ccc(CCNC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000040067649 183030608 /nfs/dbraw/zinc/03/06/08/183030608.db2.gz QQJUHFLMOGQGJQ-UHFFFAOYSA-N 0 0 307.397 4.046 50 30 DIEARN CC(C)c1nc2cc(NC(=O)Nc3ccc(C#N)cc3)ccc2o1 ZINC000040086423 183031858 /nfs/dbraw/zinc/03/18/58/183031858.db2.gz RTLIQWHHOSELDO-UHFFFAOYSA-N 0 0 320.352 4.467 50 30 DIEARN Cc1c(COc2ccc(C#N)cc2Cl)cccc1[N+](=O)[O-] ZINC000040116514 183036890 /nfs/dbraw/zinc/03/68/90/183036890.db2.gz MLOVBBHWCDSQJK-UHFFFAOYSA-N 0 0 302.717 4.007 50 30 DIEARN C=CCOc1ccc(C(=O)N2CCSc3ccccc32)cc1 ZINC000041155186 183178681 /nfs/dbraw/zinc/17/86/81/183178681.db2.gz MJLUVFGCEZJFFN-UHFFFAOYSA-N 0 0 311.406 4.004 50 30 DIEARN C=C(Br)CCc1cc(Br)ccc1OC ZINC000043209525 183344168 /nfs/dbraw/zinc/34/41/68/183344168.db2.gz XYPYRKUATWICEU-UHFFFAOYSA-N 0 0 320.024 4.299 50 30 DIEARN Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1cccnc1 ZINC000043796859 183386726 /nfs/dbraw/zinc/38/67/26/183386726.db2.gz YQTAFKDHGRSNSR-MDZDMXLPSA-N 0 0 306.390 4.410 50 30 DIEARN C=CCn1c(C2CC2)nn(CN(CC(C)C)CC(C)C)c1=S ZINC000057394898 184036735 /nfs/dbraw/zinc/03/67/35/184036735.db2.gz AQRHSEKFHVXMML-UHFFFAOYSA-N 0 0 322.522 4.049 50 30 DIEARN N#Cc1ccc(F)c(CN(Cc2ccco2)Cc2ccco2)c1 ZINC000057438815 184038249 /nfs/dbraw/zinc/03/82/49/184038249.db2.gz ILFJIDKIOPIAOA-UHFFFAOYSA-N 0 0 310.328 4.086 50 30 DIEARN CC(C)N(CCC#N)C(=O)c1sc2ccccc2c1Cl ZINC000058162920 184083421 /nfs/dbraw/zinc/08/34/21/184083421.db2.gz PBHLXNCPHQQTDP-UHFFFAOYSA-N 0 0 306.818 4.319 50 30 DIEARN C=CCN1C(=O)c2ccccc2N[C@@]1(C)CCc1ccccc1 ZINC000058159884 184082323 /nfs/dbraw/zinc/08/23/23/184082323.db2.gz QZVIILRKWVMIHK-HXUWFJFHSA-N 0 0 306.409 4.089 50 30 DIEARN Cc1noc([C@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1 ZINC000058297076 184102673 /nfs/dbraw/zinc/10/26/73/184102673.db2.gz UFIQFTIHEYYVAH-LBPRGKRZSA-N 0 0 320.352 4.215 50 30 DIEARN O=C1c2ccccc2C/C1=C\c1cnn(-c2ccc(Cl)cc2)c1 ZINC000059269407 184136467 /nfs/dbraw/zinc/13/64/67/184136467.db2.gz WYVOJFVFIIKUAG-OQLLNIDSSA-N 0 0 320.779 4.348 50 30 DIEARN C=C(C)CNC(=S)N1CCC[C@@H]1c1cccc2ccccc21 ZINC000063791922 184288660 /nfs/dbraw/zinc/28/86/60/184288660.db2.gz IBEMSLZPXDWNLV-GOSISDBHSA-N 0 0 310.466 4.427 50 30 DIEARN C=CCc1cc(-c2[nH]cnc2-c2ccccc2)cc(OC)c1O ZINC000065407883 184339470 /nfs/dbraw/zinc/33/94/70/184339470.db2.gz JDPHUYDYOARBGK-UHFFFAOYSA-N 0 0 306.365 4.186 50 30 DIEARN C[C@@H](c1nc2ccccc2s1)N(C)Cc1ccc(C#N)cc1 ZINC000065514114 184357901 /nfs/dbraw/zinc/35/79/01/184357901.db2.gz ABUSSGSPYFQGAA-ZDUSSCGKSA-N 0 0 307.422 4.361 50 30 DIEARN C=CCOc1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1 ZINC000004842815 256517612 /nfs/dbraw/zinc/51/76/12/256517612.db2.gz MAFHGMWUZGBVLY-UHFFFAOYSA-N 0 0 317.772 4.166 50 30 DIEARN O=C1CCCC2=C1[C@H](c1ccc(F)cc1)Nc1ccccc1N2 ZINC000000106577 256511451 /nfs/dbraw/zinc/51/14/51/256511451.db2.gz ZKZMZUNTFSVKIN-IBGZPJMESA-N 0 0 308.356 4.412 50 30 DIEARN Cc1cc2occ(CC(=O)Oc3ccc(C#N)cc3)c2cc1C ZINC000014469112 256526358 /nfs/dbraw/zinc/52/63/58/256526358.db2.gz GGECFCAHFMUJIJ-UHFFFAOYSA-N 0 0 305.333 4.069 50 30 DIEARN N#CCCn1c2ccccc2nc1SCCOc1ccccc1 ZINC000005265983 256518379 /nfs/dbraw/zinc/51/83/79/256518379.db2.gz MMYZXUIKGBJUFS-UHFFFAOYSA-N 0 0 323.421 4.121 50 30 DIEARN COc1cccc2cc(/C=C\C(=O)c3cccc(C#N)c3)oc21 ZINC000097152380 257212109 /nfs/dbraw/zinc/21/21/09/257212109.db2.gz NWTDDCCTBDLLNC-HJWRWDBZSA-N 0 0 303.317 4.209 50 30 DIEARN N#CCC(=O)Nc1cccnc1Oc1ccc(Cl)cc1Cl ZINC000352254448 257235768 /nfs/dbraw/zinc/23/57/68/257235768.db2.gz SWLNESVHPWDNFO-UHFFFAOYSA-N 0 0 322.151 4.033 50 30 DIEARN Cc1cnc(CNC(=O)[C@@H](F)c2ccc(C(F)(F)F)cc2)o1 ZINC000330031915 257260983 /nfs/dbraw/zinc/26/09/83/257260983.db2.gz FWQFRRRPTPSEPT-LBPRGKRZSA-N 0 0 316.254 4.169 50 30 DIEARN CC(=O)N=C1C=CC(=C/C=C2/Sc3ccccc3N2C)C=C1 ZINC000334159117 257261655 /nfs/dbraw/zinc/26/16/55/257261655.db2.gz PXBYBMRLIRQSRT-NENUVCNXSA-N 0 0 308.406 4.110 50 30 DIEARN C=CCc1ccccc1OCCSc1nc2ccccc2n1C ZINC000012062272 257263111 /nfs/dbraw/zinc/26/31/11/257263111.db2.gz FNUDPUKTPLUVFI-UHFFFAOYSA-N 0 0 324.449 4.473 50 30 DIEARN Cc1csc(C(=O)N[C@H](CCO)Cc2ccccc2)c1Cl ZINC000328598763 257264791 /nfs/dbraw/zinc/26/47/91/257264791.db2.gz OJQPYZXMPTWINE-CYBMUJFWSA-N 0 0 323.845 4.008 50 30 DIEARN CCc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)s1 ZINC000019806061 257268792 /nfs/dbraw/zinc/26/87/92/257268792.db2.gz QZBOSRFBDJDGRW-UHFFFAOYSA-N 0 0 311.454 4.485 50 30 DIEARN CCc1nc(SCC(=O)c2ccc(C)cc2)c(C#N)cc1C ZINC000000058482 331458665 /nfs/dbraw/zinc/45/86/65/331458665.db2.gz FDJVJNNJXDVRGC-UHFFFAOYSA-N 0 0 310.422 4.108 50 30 DIEARN C[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)c1cncnc1 ZINC000330296216 336137029 /nfs/dbraw/zinc/13/70/29/336137029.db2.gz JYZOTNGRNUXYNZ-KGLIPLIRSA-N 0 0 309.413 4.177 50 30 DIEARN Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 ZINC000331658488 336143583 /nfs/dbraw/zinc/14/35/83/336143583.db2.gz RYJIAZJXCPXPBR-BXUZGUMPSA-N 0 0 314.410 4.135 50 30 DIEARN C[C@H](CCC#N)Sc1nnc(NCCc2cccs2)s1 ZINC000252490797 337383727 /nfs/dbraw/zinc/38/37/27/337383727.db2.gz LBDSPZRNWFPHGH-SNVBAGLBSA-N 0 0 324.500 4.039 50 30 DIEARN C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]3CC[C@@H](O)[C@]3(C)CC[C@H]12 ZINC000253497767 337600996 /nfs/dbraw/zinc/60/09/96/337600996.db2.gz KMNSRETXNDRTCN-NGIBWZRKSA-N 0 0 300.442 4.045 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(C)O ZINC000253497483 337601064 /nfs/dbraw/zinc/60/10/64/337601064.db2.gz GCKMFJBGXUYNAG-BIEDPOGDSA-N 0 0 302.458 4.269 50 30 biogenic DIEARN C#CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C ZINC000031667555 518339831 /nfs/dbraw/zinc/33/98/31/518339831.db2.gz LPLUUJXMZBFFOC-AANPDWTMSA-N 0 0 324.464 4.306 50 30 DIEARN C/C=C(C(/C)=N/OC(=O)c1ccc([N+](=O)[O-])cc1)\c1ccccc1 ZINC000004368325 518479995 /nfs/dbraw/zinc/47/99/95/518479995.db2.gz ZWWQYSSOMBRKHE-MTJFTAEOSA-N 0 0 324.336 4.231 50 30 DIEARN C=C(C)COc1cccc(CN[C@H](C)c2nc3ccccc3[nH]2)c1 ZINC000055270056 518618897 /nfs/dbraw/zinc/61/88/97/518618897.db2.gz WWQJNVZUZZWLGP-OAHLLOKOSA-N 0 0 321.424 4.369 50 30 DIEARN C=C(C)COc1ccccc1CN[C@H](C)c1nc2ccccc2[nH]1 ZINC000055253638 518622274 /nfs/dbraw/zinc/62/22/74/518622274.db2.gz HRCAHGATEVXLOD-OAHLLOKOSA-N 0 0 321.424 4.369 50 30 DIEARN C=C1C[C@@H](C)O[C@@H](C(C)(C)COC(=O)NC2CCCCC2)C1 ZINC000000171902 518664739 /nfs/dbraw/zinc/66/47/39/518664739.db2.gz QYNUYPFPYLPAJT-GDBMZVCRSA-N 0 0 309.450 4.195 50 30 DIEARN C=CCN(C(=O)Cc1ccc(C)cc1)c1nc2ccccc2s1 ZINC000014162188 518734246 /nfs/dbraw/zinc/73/42/46/518734246.db2.gz OOZSIEBNDIIIMS-UHFFFAOYSA-N 0 0 322.433 4.366 50 30 DIEARN C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)c1ccccc1 ZINC000055413934 518786234 /nfs/dbraw/zinc/78/62/34/518786234.db2.gz BKUUIFBIENUKRF-INIZCTEOSA-N 0 0 309.409 4.014 50 30 DIEARN C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)c1ccccc1 ZINC000055413935 518787249 /nfs/dbraw/zinc/78/72/49/518787249.db2.gz BKUUIFBIENUKRF-MRXNPFEDSA-N 0 0 309.409 4.014 50 30 DIEARN C=CCOc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1 ZINC000018173718 519029959 /nfs/dbraw/zinc/02/99/59/519029959.db2.gz GWPCUILOHGNIBH-UHFFFAOYSA-N 0 0 310.397 4.224 50 30 DIEARN C=CCOc1ccccc1-c1nc2c[nH]n(C3CCCC3)c-2n1 ZINC000019795172 519063800 /nfs/dbraw/zinc/06/38/00/519063800.db2.gz CNVNOHWHKWPBHE-UHFFFAOYSA-N 0 0 308.385 4.106 50 30 DIEARN C=CCSc1ccccc1NC(=O)c1cnc2ccccc2n1 ZINC000024104284 519079299 /nfs/dbraw/zinc/07/92/99/519079299.db2.gz OHQIKAACFXLYDR-UHFFFAOYSA-N 0 0 321.405 4.160 50 30 DIEARN C=CCc1ccc(OCCCn2cnc3ccccc32)c(OC)c1 ZINC000002868702 519138209 /nfs/dbraw/zinc/13/82/09/519138209.db2.gz WGPTZMSINKPTMT-UHFFFAOYSA-N 0 0 322.408 4.243 50 30 DIEARN C=CCc1ccc(OCCOc2ccc(F)cc2)c(OC)c1 ZINC000002985409 519139256 /nfs/dbraw/zinc/13/92/56/519139256.db2.gz YKQSLIAANGDJER-UHFFFAOYSA-N 0 0 302.345 4.021 50 30 DIEARN C=CCn1c(COc2ccccc2-c2ccccc2)n[nH]c1=S ZINC000006054432 519189064 /nfs/dbraw/zinc/18/90/64/519189064.db2.gz XNCJERXKKKDMPY-UHFFFAOYSA-N 0 0 323.421 4.373 50 30 DIEARN CCCCCCCCCNC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000002736900 520026900 /nfs/dbraw/zinc/02/69/00/520026900.db2.gz RPVVHFWHKDYDBY-UHFFFAOYSA-N 0 0 306.406 4.384 50 30 DIEARN CCCCCCCCNC(=O)C(=O)Nc1cccc(Cl)c1C ZINC000003151072 520033715 /nfs/dbraw/zinc/03/37/15/520033715.db2.gz PTEKQQHGCHOGKV-UHFFFAOYSA-N 0 0 324.852 4.064 50 30 DIEARN CCCCOC(=O)c1ccc(C(=O)/C=C/c2ccc(C)cc2)o1 ZINC000004529677 520720741 /nfs/dbraw/zinc/72/07/41/520720741.db2.gz IYKPVANCDPRHGR-MDZDMXLPSA-N 0 0 312.365 4.441 50 30 DIEARN CCOc1ccc(C(=O)C[C@@H](c2ccccc2)C(C#N)C#N)cc1 ZINC000000411842 520888193 /nfs/dbraw/zinc/88/81/93/520888193.db2.gz PLZZABUVQARDLS-IBGZPJMESA-N 0 0 318.376 4.105 50 30 DIEARN CCN1C/C(=C\c2ccsc2)C(=O)/C(=C/c2ccsc2)C1 ZINC000032945432 521541580 /nfs/dbraw/zinc/54/15/80/521541580.db2.gz LHNYMEWVKKDHOA-BGPOSVGRSA-N 0 0 315.463 4.181 50 30 DIEARN CCc1ccccc1Nc1nnc(SCCCC#N)s1 ZINC000016328781 521914762 /nfs/dbraw/zinc/91/47/62/521914762.db2.gz RBQAGNYKGUEUKN-UHFFFAOYSA-N 0 0 304.444 4.240 50 30 DIEARN CC[C@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@H]2C)cc1 ZINC000032577608 522041048 /nfs/dbraw/zinc/04/10/48/522041048.db2.gz PQIXMEUOHYTNKI-LKXWOGMASA-N 0 0 322.474 4.045 50 30 DIEARN COCc1cccc(NC(=O)Nc2ccc(C(C)(C)C#N)cc2)c1 ZINC000079101357 523071206 /nfs/dbraw/zinc/07/12/06/523071206.db2.gz HVBTVYOZCGYFFJ-UHFFFAOYSA-N 0 0 323.396 4.278 50 30 DIEARN CCc1ccc(C(=O)C=CNc2ccc(OC)c(OC)c2)cc1 ZINC000015836827 523876763 /nfs/dbraw/zinc/87/67/63/523876763.db2.gz DZUPRCHRQNNHLM-QXMHVHEDSA-N 0 0 311.381 4.075 50 30 DIEARN Cc1cc(C)c(C(=O)C=Cc2cccc3ccccc23)c(=O)[nH]1 ZINC000033391052 524218791 /nfs/dbraw/zinc/21/87/91/524218791.db2.gz LTUAOGFECIPAMP-KHPPLWFESA-N 0 0 303.361 4.041 50 30 DIEARN Cc1ccc(CCC(=O)[C@@H](C#N)c2nc3ccccc3s2)o1 ZINC000002709859 524305687 /nfs/dbraw/zinc/30/56/87/524305687.db2.gz UTRDNYXWSOEGSI-CYBMUJFWSA-N 0 0 310.378 4.007 50 30 DIEARN C[C@@H](CC#N)Sc1ccccc1NC(=O)Nc1ccccn1 ZINC000065453236 524340547 /nfs/dbraw/zinc/34/05/47/524340547.db2.gz BXVKRHNZQMCUHU-LBPRGKRZSA-N 0 0 312.398 4.120 50 30 DIEARN C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1SCC#N ZINC000021706892 524535511 /nfs/dbraw/zinc/53/55/11/524535511.db2.gz GOSSFYDKZJOFSN-HNNXBMFYSA-N 0 0 324.449 4.053 50 30 DIEARN Cc1ccc(SCCC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000000555084 525654753 /nfs/dbraw/zinc/65/47/53/525654753.db2.gz ZRZGZVGSFMLXCV-UHFFFAOYSA-N 0 0 310.422 4.182 50 30 DIEARN Cc1ccc(-c2noc(SCC#Cc3ccccc3)n2)cc1 ZINC000025185538 525883900 /nfs/dbraw/zinc/88/39/00/525883900.db2.gz UOYLYLDNHIYTMR-UHFFFAOYSA-N 0 0 306.390 4.189 50 30 DIEARN Cc1ccc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)c1 ZINC000033293986 525961218 /nfs/dbraw/zinc/96/12/18/525961218.db2.gz SEPVKYPYJPSIHP-WJDWOHSUSA-N 0 0 308.406 4.195 50 30 DIEARN N#CN=C(Nc1ccccc1F)SCc1ccc(F)cc1 ZINC000013618069 526428835 /nfs/dbraw/zinc/42/88/35/526428835.db2.gz NRIRRVNXVIFCJY-UHFFFAOYSA-N 0 0 303.337 4.147 50 30 DIEARN O=C1ON=C(c2ccccc2)/C1=C\c1ccc(Cl)cc1Cl ZINC000033281516 527099343 /nfs/dbraw/zinc/09/93/43/527099343.db2.gz PJYBIQNNUCHPQE-MDWZMJQESA-N 0 0 318.159 4.338 50 30 DIEARN O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccco1 ZINC000006242859 527671497 /nfs/dbraw/zinc/67/14/97/527671497.db2.gz PMGWXUCGTIWBRO-UBKPWBPPSA-N 0 0 312.152 4.362 50 30 DIEARN CCCCNc1nc(CCCC)c2c(c1C#N)CC(C)(C)OC2 ZINC000013764528 563469860 /nfs/dbraw/zinc/46/98/60/563469860.db2.gz WKCDMCNDAQUQPS-UHFFFAOYSA-N 0 0 315.461 4.359 50 30 DIEARN S=C(N/N=C/c1c(Cl)cccc1Cl)Nc1ccccc1 ZINC000000045859 563211648 /nfs/dbraw/zinc/21/16/48/563211648.db2.gz KFNCSWQXEDMEPS-RQZCQDPDSA-N 0 0 324.236 4.314 50 30 DIEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Br)cc1 ZINC000000065575 563212356 /nfs/dbraw/zinc/21/23/56/563212356.db2.gz ZWSSPFXMSQKXID-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN CC(=O)C1=CN(c2ccccc2)C=C(C(C)=O)C1c1ccccc1 ZINC000000161098 563225750 /nfs/dbraw/zinc/22/57/50/563225750.db2.gz UDEVTWPVQPLQNN-UHFFFAOYSA-N 0 0 317.388 4.236 50 30 in-vitro DIEARN CCOc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000244735 563232668 /nfs/dbraw/zinc/23/26/68/563232668.db2.gz IZRVQFOOQDDRKB-LICLKQGHSA-N 0 0 304.733 4.398 50 30 DIEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 ZINC000000273849 563235276 /nfs/dbraw/zinc/23/52/76/563235276.db2.gz XPMLEBVGJURYLX-GIJQJNRQSA-N 0 0 310.231 4.244 50 30 DIEARN O=C(Nc1ccccc1)O/N=C/c1ccc(Br)cc1 ZINC000000298472 563237398 /nfs/dbraw/zinc/23/73/98/563237398.db2.gz XWFGHONFQKNREW-MHWRWJLKSA-N 0 0 319.158 4.032 50 30 DIEARN N#CC(=NNc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1 ZINC000000353283 563243741 /nfs/dbraw/zinc/24/37/41/563243741.db2.gz MJJLYDIBHXHXDW-ZHZULCJRSA-N 0 0 318.163 4.168 50 30 DIEARN CCc1ccc(C(=O)C=CNc2cc(OC)ccc2OC)cc1 ZINC000000464435 563259644 /nfs/dbraw/zinc/25/96/44/563259644.db2.gz MDJPUEVBOLKLPD-VAWYXSNFSA-N 0 0 311.381 4.075 50 30 DIEARN Cc1ccc(C(=O)C=CNc2ccc(Br)cc2F)o1 ZINC000000468034 563259949 /nfs/dbraw/zinc/25/99/49/563259949.db2.gz JFZMPXLRTUXUNY-VOTSOKGWSA-N 0 0 324.149 4.298 50 30 DIEARN Cc1cc(C)c(/C=N/c2ccc(N3CCOCC3)cc2)c(C)c1 ZINC000000561154 563266672 /nfs/dbraw/zinc/26/66/72/563266672.db2.gz QOQXDYBQBUOIPZ-KGENOOAVSA-N 0 0 308.425 4.199 50 30 DIEARN O=C1N(C2CCCCC2)/C(=N/C2CCCCC2)SC12CC2 ZINC000001042391 563275053 /nfs/dbraw/zinc/27/50/53/563275053.db2.gz QXGQXJCDAYXJBW-VLGSPTGOSA-N 0 0 306.475 4.116 50 30 DIEARN O=C(OC1=CC(=O)c2cccc3cccc1c32)c1ccccc1 ZINC000001038981 563275449 /nfs/dbraw/zinc/27/54/49/563275449.db2.gz ZKPDGARNDJSFJV-UHFFFAOYSA-N 0 0 300.313 4.234 50 30 DIEARN COc1ccc(CNC(=S)Nc2cccc(Cl)c2)cc1 ZINC000002749977 563312342 /nfs/dbraw/zinc/31/23/42/563312342.db2.gz BLZKXRBHIMDXKN-UHFFFAOYSA-N 0 0 306.818 4.247 50 30 DIEARN CN(C)c1ccc(CC=CN=Nc2ccc3ccccc3n2)cc1 ZINC000002898392 563317496 /nfs/dbraw/zinc/31/74/96/563317496.db2.gz WDRDVIZJCQUMPX-GGSJFSJNSA-N 0 0 316.408 4.412 50 30 DIEARN CCCCCCCN1C(=O)c2ccc(Br)cc2C1=O ZINC000002968470 563318347 /nfs/dbraw/zinc/31/83/47/563318347.db2.gz ZBWYRXPUYAWSSN-UHFFFAOYSA-N 0 0 324.218 4.016 50 30 DIEARN C=CCc1c(C)nc(-c2ccccc2)nc1N=NCc1ccco1 ZINC000004154651 563326418 /nfs/dbraw/zinc/32/64/18/563326418.db2.gz QMHUTGKXSKMXOQ-DEDYPNTBSA-N 0 0 318.380 4.220 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1OC ZINC000004242417 563326872 /nfs/dbraw/zinc/32/68/72/563326872.db2.gz VJAYGIKWBKGYJF-WEVVVXLNSA-N 0 0 302.757 4.253 50 30 DIEARN COc1cccc(/C=C\c2ccc3ccccc3n2)c1OCC#N ZINC000097447321 563349375 /nfs/dbraw/zinc/34/93/75/563349375.db2.gz LWPTVOKQQCVSRT-BENRWUELSA-N 0 0 316.360 4.316 50 30 DIEARN COc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1 ZINC000012630399 563372302 /nfs/dbraw/zinc/37/23/02/563372302.db2.gz LBZWNGQNGDATNH-RTBURBONSA-N 0 0 305.381 4.083 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C/C=C1C(=O)CC(C)(C)CC1=O ZINC000013041569 563377501 /nfs/dbraw/zinc/37/75/01/563377501.db2.gz QRGITTVWNWQQTC-ODLFYWEKSA-N 0 0 323.436 4.183 50 30 DIEARN O=C(O/N=C1\CSCc2ccccc21)c1ccccc1Cl ZINC000013464564 563381959 /nfs/dbraw/zinc/38/19/59/563381959.db2.gz MWCIRKKYGMGUEU-OBGWFSINSA-N 0 0 317.797 4.148 50 30 DIEARN O=C1c2ccccc2S/C1=C\c1cc2ccccc2oc1=O ZINC000015231161 563408524 /nfs/dbraw/zinc/40/85/24/563408524.db2.gz BTFIUXSKQMHKEA-YBEGLDIGSA-N 0 0 306.342 4.123 50 30 DIEARN CSc1nsc(C=CNc2cccc(Cl)c2)c1C#N ZINC000100381611 563408541 /nfs/dbraw/zinc/40/85/41/563408541.db2.gz PIVJUWQZDWVUGW-AATRIKPKSA-N 0 0 307.831 4.473 50 30 DIEARN CC(C)[N@H+](Cc1cn2ccccc2c1C#N)Cc1ccccc1 ZINC000032888354 563408545 /nfs/dbraw/zinc/40/85/45/563408545.db2.gz LGUYCKTUTMJAMG-UHFFFAOYSA-N 0 0 303.409 4.222 50 30 DIEARN Cc1ccccc1-c1noc([C@H](C)Oc2cccc(C#N)c2)n1 ZINC000072283248 563433803 /nfs/dbraw/zinc/43/38/03/563433803.db2.gz DEXQRKQQQKWJKF-ZDUSSCGKSA-N 0 0 305.337 4.057 50 30 DIEARN C[C@@H](/N=C/c1cc(Br)ccc1O)c1ccc(F)cc1 ZINC000044835661 563462278 /nfs/dbraw/zinc/46/22/78/563462278.db2.gz MWSHGXVBUFSLOI-SVXRXWARSA-N 0 0 322.177 4.474 50 30 DIEARN Oc1ccc(Br)cc1/C=N/c1ccc2c(c1)CCC2 ZINC000044835816 563462479 /nfs/dbraw/zinc/46/24/79/563462479.db2.gz CWRQOEACNWBALP-VCHYOVAHSA-N 0 0 316.198 4.394 50 30 DIEARN Cc1ccc([C@H]2CCN(C(=S)NC3CCCCC3)C2)cc1 ZINC000013523906 563463584 /nfs/dbraw/zinc/46/35/84/563463584.db2.gz BVOMQBYNVJZOFR-INIZCTEOSA-N 0 0 302.487 4.403 50 30 DIEARN CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000054202283 563470364 /nfs/dbraw/zinc/47/03/64/563470364.db2.gz GLQMQTGOBKVJAC-VAWYXSNFSA-N 0 0 315.800 4.177 50 30 DIEARN O=C1c2ccccc2SC/C1=C/c1ccc(-n2ccnc2)cc1 ZINC000096447610 563482911 /nfs/dbraw/zinc/48/29/11/563482911.db2.gz WLJMXFNNQJWFCD-PTNGSMBKSA-N 0 0 318.401 4.244 50 30 DIEARN COc1ccc(OC)c(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c1 ZINC000000052459 563513928 /nfs/dbraw/zinc/51/39/28/563513928.db2.gz YFAXMDCMXLUFFG-HNNXBMFYSA-N 0 0 323.392 4.146 50 30 DIEARN CCCCCCCNC(=O)CCC(=O)Nc1ccc(Cl)cc1 ZINC000098045231 563517459 /nfs/dbraw/zinc/51/74/59/563517459.db2.gz DRAMECUWIHHIAK-UHFFFAOYSA-N 0 0 324.852 4.145 50 30 DIEARN CCCCCCCc1nnc(NC(=O)c2cccc(F)c2)s1 ZINC000098045545 563517603 /nfs/dbraw/zinc/51/76/03/563517603.db2.gz VSCRDGUSSSIJAA-UHFFFAOYSA-N 0 0 321.421 4.442 50 30 DIEARN N#Cc1nc(-c2ccc(F)cc2)oc1NCCc1ccccc1 ZINC000000065810 563517687 /nfs/dbraw/zinc/51/76/87/563517687.db2.gz AHVSAJLFHBKLAS-UHFFFAOYSA-N 0 0 307.328 4.007 50 30 DIEARN N#Cc1c(NC(=O)/C=C\c2ccccc2)sc2c1CCCC2 ZINC000033294295 563518309 /nfs/dbraw/zinc/51/83/09/563518309.db2.gz QOPVYSMMZFNIDS-KHPPLWFESA-N 0 0 308.406 4.150 50 30 DIEARN CCc1oc2c(cccc2NC(=O)N2CCC[C@H](C#N)C2)c1C ZINC000097713690 563541889 /nfs/dbraw/zinc/54/18/89/563541889.db2.gz MIZJYSKPUOMAFR-CYBMUJFWSA-N 0 0 311.385 4.071 50 30 DIEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1ccccn1 ZINC000102956367 563560034 /nfs/dbraw/zinc/56/00/34/563560034.db2.gz IEJUFAQRCSXCKY-ATVHPVEESA-N 0 0 324.449 4.054 50 30 DIEARN Nc1c(Cl)cc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000103751379 563561644 /nfs/dbraw/zinc/56/16/44/563561644.db2.gz JXBXPZPTMDFZKW-REZTVBANSA-N 0 0 310.140 4.234 50 30 DIEARN N#Cc1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC2 ZINC000000136926 563571962 /nfs/dbraw/zinc/57/19/62/563571962.db2.gz FHPCMMFYCPVOMR-UHFFFAOYSA-N 0 0 302.786 4.014 50 30 DIEARN N#Cc1ccc(-c2cnc(CN3CCCc4ccccc43)o2)cc1 ZINC000158173732 563572208 /nfs/dbraw/zinc/57/22/08/563572208.db2.gz FJSCWLUZOILXSX-UHFFFAOYSA-N 0 0 315.376 4.166 50 30 DIEARN CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1OC ZINC000000214599 563578641 /nfs/dbraw/zinc/57/86/41/563578641.db2.gz BEUCAGPIQIENIA-FOWTUZBSSA-N 0 0 308.377 4.306 50 30 DIEARN N#Cc1c(/N=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000000223101 563579059 /nfs/dbraw/zinc/57/90/59/563579059.db2.gz GZTZMWJZAWZZQK-VCHYOVAHSA-N 0 0 311.366 4.157 50 30 DIEARN CN(C)c1ccc(/C=N/c2sc3c(c2C#N)CCCC3)cc1 ZINC000000244980 563580922 /nfs/dbraw/zinc/58/09/22/563580922.db2.gz QXCLQVOOYHHXRL-UDWIEESQSA-N 0 0 309.438 4.315 50 30 DIEARN C=CCN1C(=S)N=NC1[C@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000002536753 563583468 /nfs/dbraw/zinc/58/34/68/563583468.db2.gz PFHSGOQCWMQWHK-LBPRGKRZSA-N 0 0 317.458 4.190 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)c1cccc([N+](=O)[O-])c1 ZINC000100537741 563595056 /nfs/dbraw/zinc/59/50/56/563595056.db2.gz NQUSRCYOYKQRAC-LDADJPATSA-N 0 0 322.364 4.089 50 30 DIEARN COc1ccc(NC=C2Oc3ccc4ccccc4c3C2=O)cc1 ZINC000100559801 563595536 /nfs/dbraw/zinc/59/55/36/563595536.db2.gz DOEYVACIBYRJMR-PDGQHHTCSA-N 0 0 317.344 4.377 50 30 DIEARN Oc1ccccc1C=Nc1c(-c2ccco2)nc2ccccn21 ZINC000252598470 563610635 /nfs/dbraw/zinc/61/06/35/563610635.db2.gz DBHUVHSADUHVTP-UHFFFAOYSA-N 0 0 303.321 4.051 50 30 DIEARN C=CCCCCCCCCC(=O)/N=C1/NC(=O)[C@H](C(C)C)S1 ZINC000005499821 563622875 /nfs/dbraw/zinc/62/28/75/563622875.db2.gz FIWJUNMEZZYPRF-HNNXBMFYSA-N 0 0 324.490 4.063 50 30 DIEARN N#Cc1c2nc3ccccc3n2c(N)cc1-c1ccc(Cl)cc1 ZINC000005590353 563624394 /nfs/dbraw/zinc/62/43/94/563624394.db2.gz QOJUVXVJOIAYLP-UHFFFAOYSA-N 0 0 318.767 4.262 50 30 DIEARN N#Cc1c(NC(=O)c2cccc(F)c2F)sc2c1CCCC2 ZINC000000483432 563645513 /nfs/dbraw/zinc/64/55/13/563645513.db2.gz PVGZKGFWLFRKQB-UHFFFAOYSA-N 0 0 318.348 4.029 50 30 DIEARN CCCCCCCCONC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100844494 563645842 /nfs/dbraw/zinc/64/58/42/563645842.db2.gz UNQONQROPSHDIQ-UHFFFAOYSA-N 0 0 309.366 4.008 50 30 DIEARN CCCO/C(=N\c1ccc(Cl)cc1Cl)c1cncn1C ZINC000100938769 563646913 /nfs/dbraw/zinc/64/69/13/563646913.db2.gz WGDVMPRBKHEJGA-JXAWBTAJSA-N 0 0 312.200 4.232 50 30 DIEARN COc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)[nH]2)cc1 ZINC000000495571 563650609 /nfs/dbraw/zinc/65/06/09/563650609.db2.gz ABFHFWNIHBVTNM-UHFFFAOYSA-N 0 0 308.362 4.178 50 30 DIEARN Cn1cnc2cc(/N=C/c3ccc(Br)cc3)ccc21 ZINC000000499534 563652485 /nfs/dbraw/zinc/65/24/85/563652485.db2.gz NOWXEMFGQXLHTQ-RQZCQDPDSA-N 0 0 314.186 4.086 50 30 DIEARN CN(/N=C/c1ccc(Cl)cc1)C(=S)Nc1ccccc1 ZINC000034531403 563659365 /nfs/dbraw/zinc/65/93/65/563659365.db2.gz RZHDPKJCJJRLAE-GZTJUZNOSA-N 0 0 303.818 4.003 50 30 DIEARN CCCCCCCCc1nnc(NC(=O)c2cccnc2)s1 ZINC000102818964 563663230 /nfs/dbraw/zinc/66/32/30/563663230.db2.gz NBXGUSVQMCFUTA-UHFFFAOYSA-N 0 0 318.446 4.088 50 30 DIEARN CSc1nc(CCc2ccccc2)c2c(c1C#N)CCCC2 ZINC000000520944 563664002 /nfs/dbraw/zinc/66/40/02/563664002.db2.gz SWDUABUROOYJND-UHFFFAOYSA-N 0 0 308.450 4.339 50 30 DIEARN CCO[P@](=O)(C#Cc1ccccc1)[C@](C)(O)c1ccccc1 ZINC000000547575 563669315 /nfs/dbraw/zinc/66/93/15/563669315.db2.gz CMJBTDQABTUOFJ-PGRDOPGGSA-N 0 0 314.321 4.175 50 30 DIEARN CCO[P@](=O)(C#Cc1ccccc1)[C@@](C)(O)c1ccccc1 ZINC000000547577 563669377 /nfs/dbraw/zinc/66/93/77/563669377.db2.gz CMJBTDQABTUOFJ-XMSQKQJNSA-N 0 0 314.321 4.175 50 30 DIEARN COc1ccc(OC)c(NC=CC(=O)c2cc(C)ccc2C)c1 ZINC000044844376 563685684 /nfs/dbraw/zinc/68/56/84/563685684.db2.gz VVLLKHXCAQQDNX-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN C=CC[C@]1(O)C[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1C ZINC000015938879 563693555 /nfs/dbraw/zinc/69/35/55/563693555.db2.gz IDGPQMVIEZTKQS-OTNPHJDUSA-N 0 0 307.437 4.406 50 30 DIEARN C=CCn1c(S[C@H]2CCCCC2=O)nnc1C1CCCCC1 ZINC000048309634 563695506 /nfs/dbraw/zinc/69/55/06/563695506.db2.gz SJBWPQUEOQHVMC-HNNXBMFYSA-N 0 0 319.474 4.116 50 30 DIEARN Cc1ccc(C)c(C(=O)/C=C/c2csc(-c3ncccn3)n2)c1 ZINC000048310752 563695860 /nfs/dbraw/zinc/69/58/60/563695860.db2.gz DYDBESSAVAFRFM-VOTSOKGWSA-N 0 0 321.405 4.113 50 30 DIEARN C[C@H]1C[C@H](C)CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C1 ZINC000001050018 563787623 /nfs/dbraw/zinc/78/76/23/563787623.db2.gz SBFDFQBQLRWPFZ-RYUDHWBXSA-N 0 0 315.804 4.349 50 30 DIEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cs1 ZINC000001055248 563788186 /nfs/dbraw/zinc/78/81/86/563788186.db2.gz SRPFFJPNYDRCIR-SECBINFHSA-N 0 0 316.451 4.367 50 30 aggregator DIEARN O=C1CCCC2=C1[C@H](c1ccsc1)CC(=O)N2c1ccccc1 ZINC000001079459 563788222 /nfs/dbraw/zinc/78/82/22/563788222.db2.gz RVWJVVXBHRVIFO-HNNXBMFYSA-N 0 0 323.417 4.276 50 30 DIEARN O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1ccccc1 ZINC000001079455 563788269 /nfs/dbraw/zinc/78/82/69/563788269.db2.gz VFERVKGVFNIHGT-CQSZACIVSA-N 0 0 323.417 4.276 50 30 DIEARN CN(Cc1ccc(C#N)cc1)Cc1cccc(Cl)c1Cl ZINC000015299627 563803685 /nfs/dbraw/zinc/80/36/85/563803685.db2.gz RQFHBYKNUSTMRC-UHFFFAOYSA-N 0 0 305.208 4.497 50 30 DIEARN C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@@H]1CCC2=O ZINC000004026136 563807705 /nfs/dbraw/zinc/80/77/05/563807705.db2.gz JLTXGDODGVGDDX-XLQBFBSWSA-N 0 0 313.441 4.061 50 30 biogenic DIEARN Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(F)cc1 ZINC000001387624 563813478 /nfs/dbraw/zinc/81/34/78/563813478.db2.gz PENMXIXPVNSFDM-UHFFFAOYSA-N 0 0 309.369 4.249 50 30 DIEARN N#Cc1cc(-c2ccccc2)nnc1Oc1ccc(Cl)cc1 ZINC000001390965 563816902 /nfs/dbraw/zinc/81/69/02/563816902.db2.gz OBEHIKYYEWVXBA-UHFFFAOYSA-N 0 0 307.740 4.461 50 30 DIEARN Cc1ccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)cc1 ZINC000001396249 563817928 /nfs/dbraw/zinc/81/79/28/563817928.db2.gz GUMJUHLIYYTNJZ-KNTRCKAVSA-N 0 0 311.406 4.360 50 30 DIEARN Cc1ccc2c(c1)/C(=N/OC(=O)c1ccc(F)cc1)CCS2 ZINC000001396245 563818010 /nfs/dbraw/zinc/81/80/10/563818010.db2.gz BVQOBLHITLCPGB-XDJHFCHBSA-N 0 0 315.369 4.191 50 30 DIEARN N#Cc1c(=O)n(C/C=C/c2ccccc2)ccc1-c1cccs1 ZINC000001403968 563818699 /nfs/dbraw/zinc/81/86/99/563818699.db2.gz WPUYXJZBWYVMDU-XBXARRHUSA-N 0 0 318.401 4.162 50 30 DIEARN COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 ZINC000001405827 563819088 /nfs/dbraw/zinc/81/90/88/563819088.db2.gz YNOWZCQFIFSQHO-ZIPUBWIGSA-N 0 0 323.392 4.340 50 30 DIEARN CSc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001422976 563822780 /nfs/dbraw/zinc/82/27/80/563822780.db2.gz ZERWEJVJWLMDRC-ZDUSSCGKSA-N 0 0 316.422 4.082 50 30 DIEARN C=CCN(CC=C)C(=O)C1c2ccccc2Oc2ccccc21 ZINC000000031792 563840404 /nfs/dbraw/zinc/84/04/04/563840404.db2.gz BOODEFQJWAPFKU-UHFFFAOYSA-N 0 0 305.377 4.125 50 30 DIEARN C[C@](O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1 ZINC000000048848 563840451 /nfs/dbraw/zinc/84/04/51/563840451.db2.gz VWDOKSJOANNYSL-NRFANRHFSA-N 0 0 323.411 4.075 50 30 DIEARN Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(C)c1 ZINC000001717539 563846841 /nfs/dbraw/zinc/84/68/41/563846841.db2.gz IJZYXDWLIZWMQQ-UHFFFAOYSA-N 0 0 311.768 4.245 50 30 DIEARN C/C(=C\CC[C@H](C)CC=O)COCOCC[Si](C)(C)C ZINC000169831886 563849526 /nfs/dbraw/zinc/84/95/26/563849526.db2.gz ULGNUJFIGUQOAV-MDNIKOHYSA-N 0 0 300.515 4.267 50 30 DIEARN N#Cc1ccc(C[NH+]2CCC(CCc3ccc(O)cc3)CC2)cc1 ZINC000012918384 563853958 /nfs/dbraw/zinc/85/39/58/563853958.db2.gz KKYZMHPRMMJZOL-UHFFFAOYSA-N 0 0 320.436 4.109 50 30 DIEARN O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C/c1ccsc1 ZINC000075260306 563862322 /nfs/dbraw/zinc/86/23/22/563862322.db2.gz IODVKPAEAMILQX-WUXMJOGZSA-N 0 0 320.826 4.293 50 30 DIEARN COc1ccc(Nc2c(C#N)cnc3ccc(C)cc32)cc1OC ZINC000075330264 563863704 /nfs/dbraw/zinc/86/37/04/563863704.db2.gz HAUIPMGNXDGUPP-UHFFFAOYSA-N 0 0 319.364 4.176 50 30 DIEARN Cc1ccc(CSc2nsc(/C=C/N(C)C)c2C#N)cc1 ZINC000052525246 563876652 /nfs/dbraw/zinc/87/66/52/563876652.db2.gz YQTWLZPVQVBFFK-CMDGGOBGSA-N 0 0 315.467 4.148 50 30 DIEARN C=CCOc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O ZINC000001791353 563878652 /nfs/dbraw/zinc/87/86/52/563878652.db2.gz NFVXZUUNMRJWGA-UHFFFAOYSA-N 0 0 308.333 4.033 50 30 DIEARN COc1ccccc1[C@@H](C#N)N1N=C(C)C[C@H]1c1ccccc1 ZINC000239173712 563879537 /nfs/dbraw/zinc/87/95/37/563879537.db2.gz OMRBGBHCGXEENR-ZWKOTPCHSA-N 0 0 305.381 4.083 50 30 DIEARN CC(C)=C[C@@H]1[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1(C)C ZINC000239366868 563879933 /nfs/dbraw/zinc/87/99/33/563879933.db2.gz AGINNEDFWGIGPB-ZENOOKHLSA-N 0 0 308.381 4.242 50 30 DIEARN C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]3CC[C@H](O)[C@]3(C)CC[C@H]12 ZINC000253497770 563884305 /nfs/dbraw/zinc/88/43/05/563884305.db2.gz KMNSRETXNDRTCN-NUBKVZTMSA-N 0 0 300.442 4.045 50 30 DIEARN N#Cc1ccc(CSc2nc3ccccc3c(=S)[nH]2)cc1 ZINC000006848212 563897039 /nfs/dbraw/zinc/89/70/39/563897039.db2.gz FEJLXBRBKGHBQS-UHFFFAOYSA-N 0 0 309.419 4.082 50 30 DIEARN N#Cc1cccc(COc2ccc(C(=O)c3ccccc3)cc2)c1 ZINC000006909892 563899154 /nfs/dbraw/zinc/89/91/54/563899154.db2.gz SEGJNZKVUBIPGW-UHFFFAOYSA-N 0 0 313.356 4.368 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@]34C)[C@H]1CC[C@H]2O ZINC000253505638 563901696 /nfs/dbraw/zinc/90/16/96/563901696.db2.gz VHLNMRCAXRWHOK-CJJNGFQGSA-N 0 0 305.462 4.220 50 30 biogenic,in-vitro DIEARN C[Si](C)(C)CCOC(CCC=O)OCC[Si](C)(C)C ZINC000169837496 563908954 /nfs/dbraw/zinc/90/89/54/563908954.db2.gz FPEFCZAMSBUQKM-UHFFFAOYSA-N 0 0 304.579 4.001 50 30 DIEARN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1-n1cccc1 ZINC000014527619 563910645 /nfs/dbraw/zinc/91/06/45/563910645.db2.gz FMJIUGPSDWDVNK-UHFFFAOYSA-N 0 0 315.376 4.104 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1OCC ZINC000002873957 563913110 /nfs/dbraw/zinc/91/31/10/563913110.db2.gz WFDWLPNAEBJQMJ-UHFFFAOYSA-N 0 0 311.381 4.211 50 30 DIEARN CCN(CC)c1ccc(C=Nc2ccc3[nH]c(C)nc3c2)cc1 ZINC000252462643 563915394 /nfs/dbraw/zinc/91/53/94/563915394.db2.gz UZLLTMVWECZZJA-UHFFFAOYSA-N 0 0 306.413 4.468 50 30 DIEARN N#CC[C@@H](Nc1ccc(C(F)(F)F)c(C#N)n1)c1ccccc1 ZINC000252506310 563916299 /nfs/dbraw/zinc/91/62/99/563916299.db2.gz VYVXEMGEHNOKEU-CYBMUJFWSA-N 0 0 316.286 4.039 50 30 DIEARN O=C(/C=C/c1ccccc1)ON=C1CCSc2ccccc21 ZINC000252599236 563917331 /nfs/dbraw/zinc/91/73/31/563917331.db2.gz DHFOPLHRTRFZCI-GHKQXNNHSA-N 0 0 309.390 4.143 50 30 DIEARN C=CCSc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000007709646 563918100 /nfs/dbraw/zinc/91/81/00/563918100.db2.gz UZBRWFFZJRIGPP-UHFFFAOYSA-N 0 0 319.451 4.074 50 30 DIEARN C=CCn1c(C(=O)N(C)Cc2ccccc2)cc2sc(C)cc21 ZINC000037526590 563918317 /nfs/dbraw/zinc/91/83/17/563918317.db2.gz LWRWFCKNCDVMLP-UHFFFAOYSA-N 0 0 324.449 4.469 50 30 DIEARN Oc1cccc(C=Nc2c(-c3ccco3)nc3ccccn32)c1 ZINC000252636363 563920257 /nfs/dbraw/zinc/92/02/57/563920257.db2.gz XIGLYAHAKVWSOI-UHFFFAOYSA-N 0 0 303.321 4.051 50 30 DIEARN C=CCSc1nc(CC)nc2sc3c(c21)CC(C)(C)OC3 ZINC000002322120 563925969 /nfs/dbraw/zinc/92/59/69/563925969.db2.gz NAGWTHDVDXFDDI-UHFFFAOYSA-N 0 0 320.483 4.383 50 30 DIEARN N#Cc1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3 ZINC000000053399 563926444 /nfs/dbraw/zinc/92/64/44/563926444.db2.gz RHZFXJISNVGKGW-UHFFFAOYSA-N 0 0 305.406 4.296 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000000035676 563926460 /nfs/dbraw/zinc/92/64/60/563926460.db2.gz OETRRMLMHIEMRO-LBPRGKRZSA-N 0 0 310.422 4.305 50 30 DIEARN N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCC2 ZINC000000266943 563926729 /nfs/dbraw/zinc/92/67/29/563926729.db2.gz JVRAPPJDVWCHQM-UHFFFAOYSA-N 0 0 300.814 4.388 50 30 DIEARN COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N ZINC000000289576 563926758 /nfs/dbraw/zinc/92/67/58/563926758.db2.gz LOJFWFFUKQLNAF-UHFFFAOYSA-N 0 0 304.324 4.435 50 30 DIEARN N#Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000000445237 563926830 /nfs/dbraw/zinc/92/68/30/563926830.db2.gz AQEQAWHYKZSVHZ-UHFFFAOYSA-N 0 0 324.181 4.173 50 30 DIEARN CCOc1cc(C=O)cc(Cl)c1OCc1ccccc1C#N ZINC000000454439 563926868 /nfs/dbraw/zinc/92/68/68/563926868.db2.gz YYCUPWAICQFVEN-UHFFFAOYSA-N 0 0 315.756 4.002 50 30 DIEARN Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1Cc1ccccc1 ZINC000000492311 563927012 /nfs/dbraw/zinc/92/70/12/563927012.db2.gz XXVHUHTWWITCRQ-UHFFFAOYSA-N 0 0 324.387 4.327 50 30 DIEARN C[C@@H]1CCN(C(=O)c2ccc(C#N)cc2)c2ccccc2S1 ZINC000012998120 563929155 /nfs/dbraw/zinc/92/91/55/563929155.db2.gz UNHXTXMUEGXEIP-CYBMUJFWSA-N 0 0 308.406 4.089 50 30 DIEARN N#Cc1cc2c(nc1SCCOc1ccccc1)CCCC2 ZINC000013282894 563929372 /nfs/dbraw/zinc/92/93/72/563929372.db2.gz KBEWSYURTXAUBR-UHFFFAOYSA-N 0 0 310.422 4.003 50 30 DIEARN CCc1nc(N2CCCCC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000020841212 563931857 /nfs/dbraw/zinc/93/18/57/563931857.db2.gz GGAFKLXWTMNWFY-UHFFFAOYSA-N 0 0 315.486 4.074 50 30 DIEARN N#Cc1cccc(C(=O)NCc2ccccc2-c2ccsc2)c1 ZINC000096122884 563935655 /nfs/dbraw/zinc/93/56/55/563935655.db2.gz DIMOHVKXGQUHOZ-UHFFFAOYSA-N 0 0 318.401 4.217 50 30 DIEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCc1ccco1 ZINC000096346457 563936556 /nfs/dbraw/zinc/93/65/56/563936556.db2.gz OMEYIFJHBPDWOT-LSDHHAIUSA-N 0 0 305.337 4.022 50 30 DIEARN Cc1cccc(NC(=S)N(CCC#N)c2ccc(F)cc2)c1 ZINC000002629373 563939708 /nfs/dbraw/zinc/93/97/08/563939708.db2.gz PUKZWGFAZSXHKU-UHFFFAOYSA-N 0 0 313.401 4.251 50 30 DIEARN N#Cc1ccc(NC(=S)Nc2ccc(F)c(Cl)c2)cc1 ZINC000002649587 563940017 /nfs/dbraw/zinc/94/00/17/563940017.db2.gz WNHMLJNCBXMOEH-UHFFFAOYSA-N 0 0 305.765 4.160 50 30 DIEARN CCc1c(C)sc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1C#N ZINC000002757120 563940505 /nfs/dbraw/zinc/94/05/05/563940505.db2.gz FYIUEZVHDICZCH-LSDHHAIUSA-N 0 0 310.422 4.233 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1 ZINC000002736665 563940511 /nfs/dbraw/zinc/94/05/11/563940511.db2.gz CZUPDDPCMLOVKG-UHFFFAOYSA-N 0 0 314.410 4.433 50 30 DIEARN N#Cc1c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)sc2c1CCCC2 ZINC000002739866 563940596 /nfs/dbraw/zinc/94/05/96/563940596.db2.gz WHYMBBSEBIMASI-LSDHHAIUSA-N 0 0 322.433 4.241 50 30 DIEARN CC[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(C)o3)sc2C1 ZINC000002739262 563940634 /nfs/dbraw/zinc/94/06/34/563940634.db2.gz CMQUCOXOGQRXJP-NSHDSACASA-N 0 0 314.410 4.288 50 30 DIEARN FC(F)(F)c1nc2ccccc2nc1N=NCc1ccccc1 ZINC000029763504 563941460 /nfs/dbraw/zinc/94/14/60/563941460.db2.gz FVGXEYBPNYNLRK-JMIUGGIZSA-N 0 0 316.286 4.095 50 30 DIEARN Cn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(C(C)(C)C)cc1 ZINC000003052750 563941836 /nfs/dbraw/zinc/94/18/36/563941836.db2.gz PEHHYBMDKXXTDC-UHFFFAOYSA-N 0 0 323.318 4.400 50 30 DIEARN N#Cc1ccc(COC(=O)C2(c3cccc(F)c3)CCCC2)cc1 ZINC000003268402 563943562 /nfs/dbraw/zinc/94/35/62/563943562.db2.gz KJGGEBYMINBHGG-UHFFFAOYSA-N 0 0 323.367 4.253 50 30 DIEARN FC(F)(F)c1ccc(N=NCc2c[nH]c3ccccc23)nc1 ZINC000004151312 563945281 /nfs/dbraw/zinc/94/52/81/563945281.db2.gz MVFCMKCAEXZJGR-ODCIPOBUSA-N 0 0 304.275 4.028 50 30 DIEARN COc1ccc(-n2c3ccccc3nc2SCCCC#N)cc1 ZINC000008012483 563946158 /nfs/dbraw/zinc/94/61/58/563946158.db2.gz SLPWCXIXNLRSRV-UHFFFAOYSA-N 0 0 323.421 4.430 50 30 DIEARN N#Cc1ccccc1CNc1ccc(-n2cccn2)c(Cl)c1 ZINC000066825651 563947667 /nfs/dbraw/zinc/94/76/67/563947667.db2.gz WAUDSNMASIEQPD-UHFFFAOYSA-N 0 0 308.772 4.009 50 30 DIEARN COc1cccc(/C=C/c2nc(C#N)c(NC3CCCCC3)o2)c1 ZINC000008494516 563948739 /nfs/dbraw/zinc/94/87/39/563948739.db2.gz XBESZTUTASERJL-ZHACJKMWSA-N 0 0 323.396 4.470 50 30 DIEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCCCCC1 ZINC000008613001 563949570 /nfs/dbraw/zinc/94/95/70/563949570.db2.gz KXUIXACAHHVACW-JXMROGBWSA-N 0 0 311.360 4.236 50 30 DIEARN COc1ccc(O)c(/C=N/c2nc3ccccc3n2C(C)C)c1 ZINC000009435072 563956080 /nfs/dbraw/zinc/95/60/80/563956080.db2.gz JSUYKGOJZXLUOS-YBFXNURJSA-N 0 0 309.369 4.082 50 30 DIEARN O=C(O/N=C1\CCCc2[nH]c3ccccc3c21)C1CCCCC1 ZINC000066343687 568413342 /nfs/dbraw/zinc/41/33/42/568413342.db2.gz UZOMRVMTSQXUMN-HEHNFIMWSA-N 0 0 310.397 4.332 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2ccc(F)c(F)c2)cc1 ZINC000051318837 568414923 /nfs/dbraw/zinc/41/49/23/568414923.db2.gz GRLMCEKKRLCASB-MDZDMXLPSA-N 0 0 303.308 4.172 50 30 DIEARN Cc1nc(SCCOc2ccccc2F)c(C#N)c(C)c1C ZINC000007058942 568419245 /nfs/dbraw/zinc/41/92/45/568419245.db2.gz OYYJJJVYRLZLLM-UHFFFAOYSA-N 0 0 316.401 4.189 50 30 DIEARN N#CCOc1ccccc1/C=C\C(=O)c1ccc(F)c(Cl)c1 ZINC000096307349 1037183365 /nfs/dbraw/zinc/18/33/65/1037183365.db2.gz BUFVPLOXKOWEGA-VURMDHGXSA-N 0 0 315.731 4.278 50 30 DIEARN CCN(CC)c1ccc(/C=C2\COc3ccccc3C2=O)cc1 ZINC000013140781 1040567975 /nfs/dbraw/zinc/56/79/75/1040567975.db2.gz SYCKSWXQELZZOX-DTQAZKPQSA-N 0 0 307.393 4.192 50 30 DIEARN N#Cc1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000051354212 1041934929 /nfs/dbraw/zinc/93/49/29/1041934929.db2.gz CWIASTFAANLTMG-UHFFFAOYSA-N 0 0 305.259 4.221 50 30 DIEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000013016223 1043800644 /nfs/dbraw/zinc/80/06/44/1043800644.db2.gz XAIRGFXTUNZXTA-RGEXLXHISA-N 0 0 318.376 4.058 50 30 DIEARN COc1ccc(Nc2oc(-c3ccc(C)cc3)nc2C#N)cc1 ZINC000000193769 1044332334 /nfs/dbraw/zinc/33/23/34/1044332334.db2.gz WSOFAYWFJZPLCW-UHFFFAOYSA-N 0 0 305.337 4.274 50 30 DIEARN O=[N+]([O-])c1ccc(-n2cccc2/C=N/Cc2ccccc2)cc1 ZINC000102686322 1044345769 /nfs/dbraw/zinc/34/57/69/1044345769.db2.gz XFNSQAZDWLQJCE-XMHGGMMESA-N 0 0 305.337 4.005 50 30 DIEARN O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCCC2)c(F)c1 ZINC000007586549 1044665087 /nfs/dbraw/zinc/66/50/87/1044665087.db2.gz FCYWVCONMHEJJG-RMKNXTFCSA-N 0 0 311.356 4.028 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1ccc(N2CCCCC2)cc1 ZINC000003582532 1044670254 /nfs/dbraw/zinc/67/02/54/1044670254.db2.gz USDNRPZRUNEHGU-SAPNQHFASA-N 0 0 319.404 4.336 50 30 DIEARN O=C(/C=C/c1ccc(F)c(F)c1)c1ccc2c(c1)OCCCO2 ZINC000007717205 1044675086 /nfs/dbraw/zinc/67/50/86/1044675086.db2.gz INWHQYWJSXIMHU-ZZXKWVIFSA-N 0 0 316.303 4.022 50 30 DIEARN N#Cc1ccc(C=NN=C(c2ccccc2)c2ccccc2)cc1 ZINC000263632754 1046648825 /nfs/dbraw/zinc/64/88/25/1046648825.db2.gz SNTBELBXKNTMKQ-UHFFFAOYSA-N 0 0 309.372 4.430 50 30 DIEARN O=C(/C=C/c1ccnc(Cl)c1Cl)c1ccc2c(c1)OCO2 ZINC000253421213 1047104721 /nfs/dbraw/zinc/10/47/21/1047104721.db2.gz RYGPBJUNDIYHOZ-HNQUOIGGSA-N 0 0 322.147 4.013 50 30 DIEARN CC(N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1 ZINC000254395955 1047203038 /nfs/dbraw/zinc/20/30/38/1047203038.db2.gz AWJGXRCEWNDFHN-UHFFFAOYSA-N 0 0 313.235 4.043 50 30 DIEARN Cc1cc(C)c2c(c1)C(N=Nc1ccccc1[N+](=O)[O-])CCC2 ZINC000254406304 1047206082 /nfs/dbraw/zinc/20/60/82/1047206082.db2.gz AYUUIMRMIIGJEL-UHFFFAOYSA-N 0 0 309.369 4.364 50 30 DIEARN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1 ZINC000254443325 1047211266 /nfs/dbraw/zinc/21/12/66/1047211266.db2.gz YIOGTIWUEFPJFG-UHFFFAOYSA-N 0 0 321.283 4.032 50 30 DIEARN CC(=NNC(=S)Nc1ccc(C)cc1)c1cc2ccccc2o1 ZINC000254486725 1047214426 /nfs/dbraw/zinc/21/44/26/1047214426.db2.gz MAFXZTRBLKCZGV-UHFFFAOYSA-N 0 0 323.421 4.452 50 30 DIEARN CC(=NNc1cc(C)c2ccccc2n1)c1ccc([N+](=O)[O-])cc1 ZINC000254816280 1047244519 /nfs/dbraw/zinc/24/45/19/1047244519.db2.gz LNMQAPUEABMCFL-UHFFFAOYSA-N 0 0 320.352 4.288 50 30 DIEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1c[nH]c2ccccc12 ZINC000067851106 1047275249 /nfs/dbraw/zinc/27/52/49/1047275249.db2.gz PTPCKCYMCILEOR-NVXWUHKLSA-N 0 0 308.425 4.222 50 30 DIEARN O=[S@](N=C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000000124161 1047286461 /nfs/dbraw/zinc/28/64/61/1047286461.db2.gz ODJVACRWUQSBJH-JOCHJYFZSA-N 0 0 305.402 4.247 50 30 DIEARN CC(C)(C)c1ccc(C=NN2CCN(c3ccccc3)CC2)cc1 ZINC000254415913 1049733780 /nfs/dbraw/zinc/73/37/80/1049733780.db2.gz VFWIMEJAOSXMCX-UHFFFAOYSA-N 0 0 321.468 4.140 50 30 DIEARN CCn1c(C=NN=c2[nH]c3ccccc3s2)nc2ccccc21 ZINC000254439486 1049736304 /nfs/dbraw/zinc/73/63/04/1049736304.db2.gz STLAXYPSLXOBKS-UHFFFAOYSA-N 0 0 321.409 4.112 50 30 DIEARN C#CCCC1(CCC(=O)N2CC3(CCCCC3)[C@H]2C(C)C)N=N1 ZINC000952880217 1051121347 /nfs/dbraw/zinc/12/13/47/1051121347.db2.gz DJNXMODGRKVKKO-QGZVFWFLSA-N 0 0 315.461 4.159 50 30 DIEARN Cc1ccc(OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000032666269 1052580287 /nfs/dbraw/zinc/58/02/87/1052580287.db2.gz RWOCNTMTHFQDMB-MOSHPQCFSA-N 0 0 321.420 4.254 50 30 DIEARN Cc1ccc(C(=O)/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000033472141 1052778331 /nfs/dbraw/zinc/77/83/31/1052778331.db2.gz QVISVCOTGXFFNQ-UITAMQMPSA-N 0 0 301.729 4.453 50 30 DIEARN O=C(/C=C\c1ccc(Br)cc1F)c1ccc(O)cc1 ZINC000033474171 1052781174 /nfs/dbraw/zinc/78/11/74/1052781174.db2.gz GPUQUQPXBYDBCE-YWEYNIOJSA-N 0 0 321.145 4.190 50 30 DIEARN N#Cc1ccc(Oc2cccc(N)c2)cc1Oc1cccc(N)c1 ZINC000000191139 1056324643 /nfs/dbraw/zinc/32/46/43/1056324643.db2.gz XDAKDSMVLJWMMF-UHFFFAOYSA-N 0 0 317.348 4.307 50 30 DIEARN CC[C@H](C)c1ccccc1OCC(=O)Nc1ccccc1C#N ZINC000000359082 1056342663 /nfs/dbraw/zinc/34/26/63/1056342663.db2.gz ZBZKITYXGXNABO-AWEZNQCLSA-N 0 0 308.381 4.089 50 30 DIEARN O=C(/C=C/c1cccc(Br)c1)c1ccc(O)cc1 ZINC000013141389 1056559305 /nfs/dbraw/zinc/55/93/05/1056559305.db2.gz UKVXNYBDWNLOLW-RUDMXATFSA-N 0 0 303.155 4.051 50 30 DIEARN N#Cc1csc(C(=O)Nc2cnccc2-c2cccc(F)c2)c1 ZINC000177528376 1057073312 /nfs/dbraw/zinc/07/33/12/1057073312.db2.gz KROKWMAKLBVMRY-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN Cc1noc(C)c1C=NNc1nc(Cl)c(Cl)cc1Cl ZINC000254868278 1057171103 /nfs/dbraw/zinc/17/11/03/1057171103.db2.gz ARDXZFDEOVCQHW-UHFFFAOYSA-N 0 0 319.579 4.093 50 30 DIEARN Fc1ccc2c(c1)C(=NN=c1[nH]c3ccccc3[nH]1)CCS2 ZINC000012534923 1057307731 /nfs/dbraw/zinc/30/77/31/1057307731.db2.gz KSKYHUONEAPCKQ-UHFFFAOYSA-N 0 0 312.373 4.014 50 30 DIEARN CC(/C=C/C(=O)c1cnnn1-c1ccccc1)=C\c1ccccc1 ZINC000606443972 1057613664 /nfs/dbraw/zinc/61/36/64/1057613664.db2.gz RIDFUHVQMLNBMK-OBURPCBNSA-N 0 0 315.376 4.110 50 30 DIEARN C=C1CCC(NC(=O)CCc2ccc(C(F)(F)F)cc2)CC1 ZINC000618256040 1057638394 /nfs/dbraw/zinc/63/83/94/1057638394.db2.gz BXVSMHXWGXKMMC-UHFFFAOYSA-N 0 0 311.347 4.253 50 30 DIEARN C=C1CCC(NC(=O)Cc2ccc(SC(C)C)cc2)CC1 ZINC000618256784 1057638995 /nfs/dbraw/zinc/63/89/95/1057638995.db2.gz MOJXKVDKIQIPKA-UHFFFAOYSA-N 0 0 303.471 4.345 50 30 DIEARN C=C(C)COc1nc(CCCC)c2c(c1C#N)CC(C)(C)OC2 ZINC000095478343 185373418 /nfs/dbraw/zinc/37/34/18/185373418.db2.gz CVBKZQRKBSHZNL-UHFFFAOYSA-N 0 0 314.429 4.102 50 30 biogenic DIEARN C=C(Br)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095707949 185383298 /nfs/dbraw/zinc/38/32/98/185383298.db2.gz KCLFCDSPXJFUKO-GSVOUGTGSA-N 0 0 324.968 4.363 50 30 DIEARN O=C(/C=C\c1cccc(O)c1)c1ccc(N2CCCC2)c(F)c1 ZINC000096765773 185386776 /nfs/dbraw/zinc/38/67/76/185386776.db2.gz FCYWVCONMHEJJG-TWGQIWQCSA-N 0 0 311.356 4.028 50 30 DIEARN COC(=O)c1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1 ZINC000096767072 185386811 /nfs/dbraw/zinc/38/68/11/185386811.db2.gz IZWOSSORTJMCMW-ATVHPVEESA-N 0 0 320.388 4.303 50 30 DIEARN O=C1c2ccccc2OC/C1=C/c1cc(Br)cs1 ZINC000096767422 185386944 /nfs/dbraw/zinc/38/69/44/185386944.db2.gz NAECOMSGKZEWJJ-UITAMQMPSA-N 0 0 321.195 4.169 50 30 DIEARN CC(=O)Nc1ccc(/C=C2/CSc3ccccc3C2=O)cc1 ZINC000096792530 185388356 /nfs/dbraw/zinc/38/83/56/185388356.db2.gz FRUSWKOLLJMJDC-UVTDQMKNSA-N 0 0 309.390 4.017 50 30 DIEARN CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1 ZINC000079031176 185147448 /nfs/dbraw/zinc/14/74/48/185147448.db2.gz GAAZJKMOIVSYQD-UHFFFAOYSA-N 0 0 320.820 4.132 50 30 DIEARN CC[C@H]1c2ccsc2CCN1C(=O)/C=C\c1ccc(C#N)cc1 ZINC000096920626 185391427 /nfs/dbraw/zinc/39/14/27/185391427.db2.gz ALCIKUXXCIVZGM-QWPQOLDESA-N 0 0 322.433 4.169 50 30 DIEARN O=C(C=Cc1ccccc1)C[C@@](O)(c1ccccc1)C(F)(F)F ZINC000000082185 190611256 /nfs/dbraw/zinc/61/12/56/190611256.db2.gz JHXCGMNQFVYVCX-FMQWLBJXSA-N 0 0 320.310 4.109 50 30 biogenic DIEARN CC1(C#N)CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 ZINC000095468477 185372308 /nfs/dbraw/zinc/37/23/08/185372308.db2.gz JAVTXGOXZBBKGR-UHFFFAOYSA-N 0 0 315.417 4.075 50 30 DIEARN N#CC1(C(=O)N2Cc3ccccc3-c3ccccc3C2)CCCC1 ZINC000072078447 191033550 /nfs/dbraw/zinc/03/35/50/191033550.db2.gz BGDAMQZICJJOPN-UHFFFAOYSA-N 0 0 316.404 4.280 50 30 DIEARN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]21CO1 ZINC000071770698 191030581 /nfs/dbraw/zinc/03/05/81/191030581.db2.gz LKDLANDMNIFZOI-PAPWGAKMSA-N 0 0 302.458 4.079 50 30 DIEARN C=CCN1C(=O)/C(=C\c2ccccc2Cl)N=C1c1ccccc1 ZINC000000160521 180711822 /nfs/dbraw/zinc/71/18/22/180711822.db2.gz OXILNRSULOSUMJ-GHRIWEEISA-N 0 0 322.795 4.156 50 30 DIEARN O=C(C=CNc1ccc(F)cc1Br)c1ccccc1 ZINC000000302240 180752395 /nfs/dbraw/zinc/75/23/95/180752395.db2.gz SCFODPXEYDUTGB-CMDGGOBGSA-N 0 0 320.161 4.397 50 30 aggregator DIEARN Cc1ccc(Nc2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)cc1 ZINC000000358493 180766109 /nfs/dbraw/zinc/76/61/09/180766109.db2.gz PSNILDWHJQNZAR-UHFFFAOYSA-N 0 0 320.308 4.174 50 30 DIEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(Br)cc2)c1 ZINC000000497943 180808310 /nfs/dbraw/zinc/80/83/10/180808310.db2.gz JNPQOPFDCXXMSZ-OQLLNIDSSA-N 0 0 305.131 4.108 50 30 DIEARN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 ZINC000000529396 180814264 /nfs/dbraw/zinc/81/42/64/180814264.db2.gz HUDPFMYGLYMHEG-VXGBXAGGSA-N 0 0 315.804 4.349 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc(Cl)cc1 ZINC000001390818 180859085 /nfs/dbraw/zinc/85/90/85/180859085.db2.gz GUFJCGMMWFBFRG-GFCCVEGCSA-N 0 0 304.773 4.014 50 30 DIEARN Cc1cc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(C)s1 ZINC000001428050 180865324 /nfs/dbraw/zinc/86/53/24/180865324.db2.gz UXLDXYXOQQXQHC-LBPRGKRZSA-N 0 0 304.411 4.039 50 30 DIEARN CN(CCC#N)C(=O)N1c2ccccc2Sc2ccccc21 ZINC000002408632 180923410 /nfs/dbraw/zinc/92/34/10/180923410.db2.gz KZQXFHKYACBFQT-UHFFFAOYSA-N 0 0 309.394 4.255 50 30 DIEARN O=C1c2ccccc2C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000002504480 180928587 /nfs/dbraw/zinc/92/85/87/180928587.db2.gz RULJEAGMETWXJV-UHFFFAOYSA-N 0 0 318.159 4.368 50 30 DIEARN CCOc1ccccc1C(=O)Nc1sc(C)c(CC)c1C#N ZINC000002737868 180950467 /nfs/dbraw/zinc/95/04/67/180950467.db2.gz HTBKOMKYURJTHU-UHFFFAOYSA-N 0 0 314.410 4.142 50 30 DIEARN CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1C#N ZINC000002757122 180952787 /nfs/dbraw/zinc/95/27/87/180952787.db2.gz FYIUEZVHDICZCH-HUUCEWRRSA-N 0 0 310.422 4.233 50 30 DIEARN C[C@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000003199854 180990903 /nfs/dbraw/zinc/99/09/03/180990903.db2.gz BWPUVPSHAZMJRV-HNNXBMFYSA-N 0 0 320.270 4.443 50 30 DIEARN C=CCOc1ccc(/C=C2\N=C(SCC=C)SC2=O)cc1 ZINC000003462070 181023682 /nfs/dbraw/zinc/02/36/82/181023682.db2.gz UHFGWMUHXYAAOF-KAMYIIQDSA-N 0 0 317.435 4.141 50 30 DIEARN COc1ccc(/C=C2\CCc3c(C)cc(C)cc3C2=O)cc1O ZINC000003582419 181037505 /nfs/dbraw/zinc/03/75/05/181037505.db2.gz JEIPQWFSVDXUJQ-XNTDXEJSSA-N 0 0 308.377 4.230 50 30 DIEARN Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCCO3)c1 ZINC000004026910 181063946 /nfs/dbraw/zinc/06/39/46/181063946.db2.gz VQWRVCPYJLFQHM-VMPITWQZSA-N 0 0 324.376 4.148 50 30 biogenic DIEARN Cc1csc(N=NCc2cccc(OCc3ccccc3)c2)n1 ZINC000003958960 181059660 /nfs/dbraw/zinc/05/96/60/181059660.db2.gz FCHAKAWKIKAKON-YBFXNURJSA-N 0 0 323.421 4.477 50 30 DIEARN Cc1cc(C)c(C(=O)C=Cc2ccc(Cl)cc2Cl)c(=O)[nH]1 ZINC000003996189 181060209 /nfs/dbraw/zinc/06/02/09/181060209.db2.gz KTRPJJVQRLDIFH-GQCTYLIASA-N 0 0 322.191 4.195 50 30 DIEARN O=C(O/N=C/C1=C(Cl)c2ccccc2CC1)c1cccs1 ZINC000004091912 181072215 /nfs/dbraw/zinc/07/22/15/181072215.db2.gz LBXNFPPAQLUPJF-VCHYOVAHSA-N 0 0 317.797 4.487 50 30 DIEARN Cc1sc(N=NCc2cccc(O)c2)nc1-c1ccccc1 ZINC000004056438 181067644 /nfs/dbraw/zinc/06/76/44/181067644.db2.gz ZQQQXHRRHIICQJ-WOJGMQOQSA-N 0 0 309.394 4.270 50 30 DIEARN C[C@@H]1CCc2sc(NC(=O)c3ccccc3F)c(C#N)c2C1 ZINC000004070066 181068554 /nfs/dbraw/zinc/06/85/54/181068554.db2.gz ZYAPCALFEPLAHL-SNVBAGLBSA-N 0 0 314.385 4.136 50 30 DIEARN Cc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc32)cc1 ZINC000004072808 181069404 /nfs/dbraw/zinc/06/94/04/181069404.db2.gz QBFHLENTAQLOLA-ZHACJKMWSA-N 0 0 306.365 4.061 50 30 DIEARN CCc1ccc(C(=O)C=CNc2ccc(OC)cc2OC)cc1 ZINC000004180816 181082289 /nfs/dbraw/zinc/08/22/89/181082289.db2.gz WEMPGLDTWCHPMX-VAWYXSNFSA-N 0 0 311.381 4.075 50 30 DIEARN Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2 ZINC000004116216 181075478 /nfs/dbraw/zinc/07/54/78/181075478.db2.gz JATGMGDLEQJIPF-UHFFFAOYSA-N 0 0 322.433 4.116 50 30 DIEARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1 ZINC000004159632 181079750 /nfs/dbraw/zinc/07/97/50/181079750.db2.gz QXJUUUWCSUGPIC-VQHVLOKHSA-N 0 0 309.277 4.344 50 30 DIEARN CN(C)c1ccc(C=[NH+][N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000004307028 181095253 /nfs/dbraw/zinc/09/52/53/181095253.db2.gz PBLPPWNJYXPCQO-RGVLZGJSSA-N 0 0 307.319 4.217 50 30 DIEARN Cc1cc(C)cc(NC(=O)N(CCC#N)Cc2ccccc2)c1 ZINC000004325149 181097941 /nfs/dbraw/zinc/09/79/41/181097941.db2.gz VWMOPUQFQSLBSB-UHFFFAOYSA-N 0 0 307.397 4.251 50 30 DIEARN Cc1csc2ncnc(N=NCc3ccccc3Cl)c12 ZINC000004324054 181098182 /nfs/dbraw/zinc/09/81/82/181098182.db2.gz QZMTYTFYTDJJMQ-NGYBGAFCSA-N 0 0 302.790 4.099 50 30 DIEARN C=CCSc1c2c(c(C#N)c3nc4ccccc4n31)CCC2 ZINC000004334911 181099081 /nfs/dbraw/zinc/09/90/81/181099081.db2.gz QPCPYHQICHUDAI-UHFFFAOYSA-N 0 0 305.406 4.126 50 30 DIEARN C=C1Cn2c(nnc2-c2sc3ccccc3c2Cl)S1 ZINC000004393873 181106386 /nfs/dbraw/zinc/10/63/86/181106386.db2.gz IHPNKOFASIGGBV-UHFFFAOYSA-N 0 0 305.815 4.433 50 30 DIEARN CN(/N=C/c1ccccc1)c1ncc(C(F)(F)F)cc1Cl ZINC000004389848 181106416 /nfs/dbraw/zinc/10/64/16/181106416.db2.gz RFRYGOHMSMJTAI-DNTJNYDQSA-N 0 0 313.710 4.224 50 30 DIEARN C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000004478061 181112137 /nfs/dbraw/zinc/11/21/37/181112137.db2.gz IERFAZQCIAZODG-MFKWGIFDSA-N 0 0 306.490 4.475 50 30 biogenic DIEARN Cc1cc2occ(CC(=O)OCc3ccc(C#N)cc3)c2cc1C ZINC000004493646 181115274 /nfs/dbraw/zinc/11/52/74/181115274.db2.gz BESJXIOHXTVPBR-UHFFFAOYSA-N 0 0 319.360 4.207 50 30 DIEARN CC1(C)CC(=O)C=C(Nc2ccc(F)cc2Br)C1 ZINC000004550790 181123687 /nfs/dbraw/zinc/12/36/87/181123687.db2.gz VNHGXBRGAJTLSJ-UHFFFAOYSA-N 0 0 312.182 4.273 50 30 DIEARN O=[N+]([O-])c1ccc(C=NNc2ccc(Cl)c(Cl)c2)cc1 ZINC000004565407 181125199 /nfs/dbraw/zinc/12/51/99/181125199.db2.gz VPEDRNOGVZLOPO-LZYBPNLTSA-N 0 0 310.140 4.348 50 30 DIEARN Cc1sc(NC(=O)c2ccc3ncsc3c2)c(C#N)c1C ZINC000004570319 181126121 /nfs/dbraw/zinc/12/61/21/181126121.db2.gz XDWXEBZDTOUXFO-UHFFFAOYSA-N 0 0 313.407 4.099 50 30 DIEARN Fc1ccc(N=NC(c2ccccc2)c2ccccn2)c(F)c1 ZINC000004587130 181127496 /nfs/dbraw/zinc/12/74/96/181127496.db2.gz VOPLUWYLIIECHH-PTGBLXJZSA-N 0 0 309.319 4.224 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3F)C2)cc1 ZINC000004602618 181129309 /nfs/dbraw/zinc/12/93/09/181129309.db2.gz KMTWXKBYYCNHRQ-AWEZNQCLSA-N 0 0 311.356 4.277 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(-c2ccccc2)o1 ZINC000004655829 181132648 /nfs/dbraw/zinc/13/26/48/181132648.db2.gz XWORGCPZACZXOQ-UHFFFAOYSA-N 0 0 300.313 4.409 50 30 DIEARN c1ccc2c(c1)-c1ccccc1C2N=Nc1nncc2ccccc21 ZINC000004659164 181133485 /nfs/dbraw/zinc/13/34/85/181133485.db2.gz OULVCUAHHVEUBB-UHFFFAOYSA-N 0 0 322.371 4.475 50 30 DIEARN CCOc1cc(C#N)cc(Cl)c1OCc1ccc(F)cc1 ZINC000004820779 181156546 /nfs/dbraw/zinc/15/65/46/181156546.db2.gz AXYYDIJRHMYQID-UHFFFAOYSA-N 0 0 305.736 4.328 50 30 DIEARN O=C(/C=C/c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000004832435 181158557 /nfs/dbraw/zinc/15/85/57/181158557.db2.gz HWHSUUXPZHYIHJ-GQCTYLIASA-N 0 0 300.741 4.007 50 30 DIEARN CCOc1cc(C#N)ccc1OCCOc1ccccc1Cl ZINC000004838547 181159836 /nfs/dbraw/zinc/15/98/36/181159836.db2.gz DCGPWLDNGNVKDL-UHFFFAOYSA-N 0 0 317.772 4.068 50 30 DIEARN CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000004834160 181159402 /nfs/dbraw/zinc/15/94/02/181159402.db2.gz JZBHCJHOYVXDIT-GUCAUAJOSA-N 0 0 304.393 4.331 50 30 DIEARN Cc1cc(-c2ccccc2)nc(N=NCc2ccccc2F)n1 ZINC000004947245 181177542 /nfs/dbraw/zinc/17/75/42/181177542.db2.gz HOIYCSJGKHKICH-UDWIEESQSA-N 0 0 306.344 4.037 50 30 DIEARN O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1 ZINC000004954063 181178856 /nfs/dbraw/zinc/17/88/56/181178856.db2.gz WDVHBVGZJCFUEG-LCYFTJDESA-N 0 0 301.392 4.183 50 30 DIEARN Cc1cc(C)nc(N=NC(C)c2ccc(Cl)c(Cl)c2)n1 ZINC000004991497 181186944 /nfs/dbraw/zinc/18/69/44/181186944.db2.gz WDVFPMACAKDXNP-VXLYETTFSA-N 0 0 309.200 4.236 50 30 DIEARN C[C@H]1C[C@H](C)CN(c2oc(/C=C/c3ccccc3)nc2C#N)C1 ZINC000005027916 181192358 /nfs/dbraw/zinc/19/23/58/181192358.db2.gz IQOQVAJAPMZBIA-JJGIJDNGSA-N 0 0 307.397 4.199 50 30 DIEARN Cc1cccc(C(C)C)c1NC(=O)COc1ccc(C#N)cc1 ZINC000005108921 181204546 /nfs/dbraw/zinc/20/45/46/181204546.db2.gz STJLDIBLBOQZBA-UHFFFAOYSA-N 0 0 308.381 4.008 50 30 DIEARN N#Cc1ccccc1COC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000005111896 181205053 /nfs/dbraw/zinc/20/50/53/181205053.db2.gz WJMLOROYSQXFFJ-UHFFFAOYSA-N 0 0 309.409 4.208 50 30 DIEARN CCN(CC)c1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000005128175 181207331 /nfs/dbraw/zinc/20/73/31/181207331.db2.gz NPRUPYJRFSHBRN-VGOFMYFVSA-N 0 0 324.380 4.337 50 30 DIEARN O=C1C(=O)/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1 ZINC000005198148 181215771 /nfs/dbraw/zinc/21/57/71/181215771.db2.gz IBFUPJJVGPTQOS-JSAVKQRWSA-N 0 0 302.373 4.476 50 30 DIEARN CO/N=C1\C[C@H](C)Cc2nnc(-c3ccc(C(C)(C)C)cc3)cc21 ZINC000005211528 181217824 /nfs/dbraw/zinc/21/78/24/181217824.db2.gz YPIJPSLKDLRPHL-AIKVESQPSA-N 0 0 323.440 4.374 50 30 DIEARN C=CCN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S ZINC000005382761 181237211 /nfs/dbraw/zinc/23/72/11/181237211.db2.gz RKPURFGATCYBHR-PTNGSMBKSA-N 0 0 311.431 4.227 50 30 DIEARN COc1cccc(/C=N/c2cc(C)c(Cl)cc2OC)c1O ZINC000005288237 181226514 /nfs/dbraw/zinc/22/65/14/181226514.db2.gz PPUDKYOJGYNHEW-GIJQJNRQSA-N 0 0 305.761 4.122 50 30 DIEARN Cc1ccsc1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1 ZINC000005335616 181230692 /nfs/dbraw/zinc/23/06/92/181230692.db2.gz SSUPHJMFVLUNQZ-CMDGGOBGSA-N 0 0 311.406 4.079 50 30 DIEARN Cc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)s1 ZINC000005335621 181230918 /nfs/dbraw/zinc/23/09/18/181230918.db2.gz PPRAEMFSDDYQSY-ZHACJKMWSA-N 0 0 311.406 4.079 50 30 DIEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Br)cc1 ZINC000005362016 181234302 /nfs/dbraw/zinc/23/43/02/181234302.db2.gz AEBKLSUOZQRULS-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000005456728 181245770 /nfs/dbraw/zinc/24/57/70/181245770.db2.gz ICVSJQZQTJSNBN-UHFFFAOYSA-N 0 0 314.772 4.008 50 30 DIEARN C=C(C)COc1ccc2c(C)cc(=O)oc2c1OCC(=C)C ZINC000005547476 181255488 /nfs/dbraw/zinc/25/54/88/181255488.db2.gz QAFISSZRHCHGGI-UHFFFAOYSA-N 0 0 300.354 4.011 50 30 DIEARN O=[N+]([O-])c1ccc(CC=CN=Nc2nc3ccccc3s2)cc1 ZINC000005605069 181262798 /nfs/dbraw/zinc/26/27/98/181262798.db2.gz FGBOPDBABTYGRP-CRXRTXPVSA-N 0 0 324.365 4.316 50 30 DIEARN C=CCc1cc(C=O)cc(OCC)c1OCc1ccccc1F ZINC000005652001 181267726 /nfs/dbraw/zinc/26/77/26/181267726.db2.gz AHYIZZRPXWBGJC-UHFFFAOYSA-N 0 0 314.356 4.344 50 30 DIEARN Cc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1 ZINC000005747778 181280242 /nfs/dbraw/zinc/28/02/42/181280242.db2.gz HWQAEYAMQKAULZ-UHFFFAOYSA-N 0 0 302.333 4.379 50 30 DIEARN O=C(/C=C/c1ccc(F)cc1)c1cccc(Br)c1 ZINC000005749706 181280385 /nfs/dbraw/zinc/28/03/85/181280385.db2.gz PRKTUDGMPYSLFP-RMKNXTFCSA-N 0 0 305.146 4.484 50 30 DIEARN FC(F)(F)c1cccc(NN=C2c3ccccc3NC2=S)c1 ZINC000005776102 181282919 /nfs/dbraw/zinc/28/29/19/181282919.db2.gz LRDFRRMXMKMSPZ-UHFFFAOYSA-N 0 0 321.327 4.275 50 30 DIEARN C#CC[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccccc1 ZINC000089261518 192752839 /nfs/dbraw/zinc/75/28/39/192752839.db2.gz QYEWIRLUOCCAJT-OAQYLSRUSA-N 0 0 313.400 4.263 50 30 DIEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1OC(F)F ZINC000006047886 181307871 /nfs/dbraw/zinc/30/78/71/181307871.db2.gz RFQWENYKAIGMBE-CMDGGOBGSA-N 0 0 319.263 4.092 50 30 DIEARN C/C(=C/c1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1 ZINC000006157481 181316869 /nfs/dbraw/zinc/31/68/69/181316869.db2.gz XLRSIXOVXAXPFN-BENRWUELSA-N 0 0 314.768 4.397 50 30 DIEARN CC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2[C@H]1c1ccccc1 ZINC000006138247 181316138 /nfs/dbraw/zinc/31/61/38/181316138.db2.gz JFDMJILXRCTUOJ-SFHVURJKSA-N 0 0 315.372 4.419 50 30 DIEARN C=CCn1c(C)cc(-c2csc(NC(=O)C3CCC3)n2)c1C ZINC000006288151 181326312 /nfs/dbraw/zinc/32/63/12/181326312.db2.gz NSBUMTBXCLQDMC-UHFFFAOYSA-N 0 0 315.442 4.153 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1 ZINC000006332958 181330778 /nfs/dbraw/zinc/33/07/78/181330778.db2.gz MFNVFDQHONRQBR-UHFFFAOYSA-N 0 0 322.698 4.065 50 30 DIEARN N#Cc1cccc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1 ZINC000006331679 181331177 /nfs/dbraw/zinc/33/11/77/181331177.db2.gz SZDZWWZGLVPUAL-UHFFFAOYSA-N 0 0 313.769 4.074 50 30 DIEARN N#Cc1cccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000006494291 181345693 /nfs/dbraw/zinc/34/56/93/181345693.db2.gz RJBFPVOVPKRLDI-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN COc1ccc(-n2c3ccccc3nc2SCCC#N)cc1 ZINC000006546693 181352614 /nfs/dbraw/zinc/35/26/14/181352614.db2.gz MASYRGRFIMJYRR-UHFFFAOYSA-N 0 0 309.394 4.040 50 30 DIEARN Cc1c(C(=O)c2ccccc2C)c2ccccn2c1CCC#N ZINC000006550068 181353455 /nfs/dbraw/zinc/35/34/55/181353455.db2.gz PFJLIYYYNRVASW-UHFFFAOYSA-N 0 0 302.377 4.243 50 30 DIEARN COC(=O)c1ccc(/C=C/C(=O)c2ccccc2Cl)cc1 ZINC000006579480 181356576 /nfs/dbraw/zinc/35/65/76/181356576.db2.gz CBLQBQCNZGCBDD-DHZHZOJOSA-N 0 0 300.741 4.023 50 30 DIEARN O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccccn1 ZINC000006681929 181370686 /nfs/dbraw/zinc/37/06/86/181370686.db2.gz FNWSGRZAEJCCPI-RELWKKBWSA-N 0 0 317.348 4.083 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3cc(C)ccc3O)C2)cc1 ZINC000006714903 181376101 /nfs/dbraw/zinc/37/61/01/181376101.db2.gz UHYOYOKUWSDCQA-HNNXBMFYSA-N 0 0 323.392 4.152 50 30 DIEARN N#Cc1cnn2c(NC3CCCCC3)c(-c3cccs3)[nH]c12 ZINC000006768468 181385300 /nfs/dbraw/zinc/38/53/00/181385300.db2.gz IHIDMRDJOGLCQQ-UHFFFAOYSA-N 0 0 311.414 4.007 50 30 DIEARN CC(=O)Nc1ccc(/C=C2\CCc3c(C)cc(C)cc3C2=O)cc1 ZINC000006903344 181403261 /nfs/dbraw/zinc/40/32/61/181403261.db2.gz KOVNCEPZVSXBAN-SFQUDFHCSA-N 0 0 319.404 4.474 50 30 DIEARN COc1ccc(CSc2nc(C)c(C)c(C)c2C#N)cc1F ZINC000007059376 181436587 /nfs/dbraw/zinc/43/65/87/181436587.db2.gz RKQPPZVDVCVDQS-UHFFFAOYSA-N 0 0 316.401 4.319 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257345998 203066371 /nfs/dbraw/zinc/06/63/71/203066371.db2.gz OGEYIYINQNEDRP-CZUPSRJTSA-N 0 0 316.485 4.227 50 30 DIEARN COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1 ZINC000007334480 181455040 /nfs/dbraw/zinc/45/50/40/181455040.db2.gz MCMBGPRIKJFHBD-UHFFFAOYSA-N 0 0 300.402 4.015 50 30 DIEARN Cc1nc2ccccc2c(S[C@H](C#N)Cc2ccccc2)n1 ZINC000007719491 181489790 /nfs/dbraw/zinc/48/97/90/181489790.db2.gz ZBPAPQDARUTIRJ-HNNXBMFYSA-N 0 0 305.406 4.165 50 30 DIEARN O=C1c2cccc(Cl)c2C/C1=C/c1csc(C2CC2)n1 ZINC000096298098 193611669 /nfs/dbraw/zinc/61/16/69/193611669.db2.gz ZHQCANVUUHMCRG-POHAHGRESA-N 0 0 301.798 4.496 50 30 DIEARN N#Cc1ccccc1-c1ccccc1C(=O)N1CCCCCC1 ZINC000010029141 181654542 /nfs/dbraw/zinc/65/45/42/181654542.db2.gz XSNAYNTYSXLTQK-UHFFFAOYSA-N 0 0 304.393 4.241 50 30 DIEARN CCCn1c2cc(C(F)(F)F)ccc2nc1S[C@@H](C)C#N ZINC000012520210 181770058 /nfs/dbraw/zinc/77/00/58/181770058.db2.gz XRIMZRJAYWLPMK-VIFPVBQESA-N 0 0 313.348 4.469 50 30 DIEARN N#Cc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1 ZINC000012804856 181799937 /nfs/dbraw/zinc/79/99/37/181799937.db2.gz YLVJDSCKLGOVPU-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN C#Cc1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1 ZINC000012931691 181812905 /nfs/dbraw/zinc/81/29/05/181812905.db2.gz VBLDEXIJDLAOFS-UHFFFAOYSA-N 0 0 315.372 4.084 50 30 DIEARN CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1C#N ZINC000012987071 181819032 /nfs/dbraw/zinc/81/90/32/181819032.db2.gz CQEAIPWGOHUEFR-IWAYRVGRSA-N 0 0 322.433 4.169 50 30 DIEARN CC(C)(C)SCCn1cc(C#N)c(=O)c2cc(Cl)ccc21 ZINC000282631157 217138198 /nfs/dbraw/zinc/13/81/98/217138198.db2.gz JXUYWUDTIJOEEP-UHFFFAOYSA-N 0 0 320.845 4.058 50 30 DIEARN Cc1cccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)c1C ZINC000013807401 181899332 /nfs/dbraw/zinc/89/93/32/181899332.db2.gz JZWFUUKHNZTGMD-RMASLCFXSA-N 0 0 324.405 4.344 50 30 DIEARN N#Cc1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000014205289 181937083 /nfs/dbraw/zinc/93/70/83/181937083.db2.gz CBTXBXPILNGJIR-UHFFFAOYSA-N 0 0 317.304 4.321 50 30 DIEARN N#Cc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)cc1 ZINC000016406076 182044278 /nfs/dbraw/zinc/04/42/78/182044278.db2.gz DROYTWBTWWEQLE-MDWZMJQESA-N 0 0 316.404 4.445 50 30 DIEARN COc1cccc2c1ncc(C#N)c2Nc1ccc(C)c(C)c1 ZINC000016841272 182061851 /nfs/dbraw/zinc/06/18/51/182061851.db2.gz MCLCHZOEJRDPPX-UHFFFAOYSA-N 0 0 303.365 4.476 50 30 DIEARN CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1 ZINC000016688628 182057238 /nfs/dbraw/zinc/05/72/38/182057238.db2.gz OJVYTPVTWRTPNI-VCHYOVAHSA-N 0 0 305.761 4.126 50 30 DIEARN COC(=O)Nc1sc2c(c1C#N)CC[C@H](c1ccccc1)C2 ZINC000017032503 182070769 /nfs/dbraw/zinc/07/07/69/182070769.db2.gz LUGWABZOFOMGBT-LBPRGKRZSA-N 0 0 312.394 4.071 50 30 DIEARN C=CCCCCCCCCC1N=NC(=S)N1C[C@H]1CCCO1 ZINC000017056713 182073845 /nfs/dbraw/zinc/07/38/45/182073845.db2.gz OONGUXWTJNFKPN-OAHLLOKOSA-N 0 0 323.506 4.205 50 30 DIEARN Cc1ccnc(/N=C/c2c3c(ccc2O)oc2c3CCCC2)c1 ZINC000017885454 182086938 /nfs/dbraw/zinc/08/69/38/182086938.db2.gz OYPNGOUOGCXDNR-SRZZPIQSSA-N 0 0 306.365 4.471 50 30 DIEARN Ic1ccc(/N=C/c2ccccc2)cc1 ZINC000018182381 182097203 /nfs/dbraw/zinc/09/72/03/182097203.db2.gz GHKQBRZHIADDSD-XNTDXEJSSA-N 0 0 307.134 4.042 50 30 DIEARN COc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1 ZINC000019832261 182154772 /nfs/dbraw/zinc/15/47/72/182154772.db2.gz ICPZEJCZACCZBT-UHFFFAOYSA-N 0 0 319.339 4.017 50 30 DIEARN N#Cc1ccc(CNc2cccc(Br)c2)c(F)c1 ZINC000020051830 182183981 /nfs/dbraw/zinc/18/39/81/182183981.db2.gz ZVJOUCQFKXWCRF-UHFFFAOYSA-N 0 0 305.150 4.072 50 30 DIEARN Cc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000020146198 182192357 /nfs/dbraw/zinc/19/23/57/182192357.db2.gz GSIWVCZWHKCYRK-ZIOPAAQOSA-N 0 0 317.432 4.285 50 30 DIEARN CN=C(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000020405182 182214918 /nfs/dbraw/zinc/21/49/18/182214918.db2.gz DHCVGZAWVKIKAB-UHFFFAOYSA-N 0 0 324.167 4.199 50 30 DIEARN Cc1ccc(-c2c(C)c(-c3ccc(F)cc3)nc(N)c2C#N)o1 ZINC000020478898 182222484 /nfs/dbraw/zinc/22/24/84/182222484.db2.gz DYXJANZWCBWYFL-UHFFFAOYSA-N 0 0 307.328 4.218 50 30 DIEARN CC1(C)CC(=O)C2C(=Nc3cccnc3N[C@H]2c2ccccc2)C1 ZINC000020467343 182221027 /nfs/dbraw/zinc/22/10/27/182221027.db2.gz QBOPFPRELHEPBI-SFHVURJKSA-N 0 0 319.408 4.304 50 30 DIEARN Cc1c(-c2ccc(Cl)cc2)nc(N)c(C#N)c1-c1ccco1 ZINC000020501944 182225479 /nfs/dbraw/zinc/22/54/79/182225479.db2.gz VSINURFXPMCFPD-UHFFFAOYSA-N 0 0 309.756 4.424 50 30 DIEARN Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1 ZINC000020841826 182248562 /nfs/dbraw/zinc/24/85/62/182248562.db2.gz QUQSGBPPVGQVIP-UHFFFAOYSA-N 0 0 309.756 4.424 50 30 DIEARN Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000020883351 182251380 /nfs/dbraw/zinc/25/13/80/182251380.db2.gz VLQIAMMIGAJFHS-HNNXBMFYSA-N 0 0 322.408 4.396 50 30 DIEARN O=C1N/C(=N\C2CCCC2)S/C1=C\c1ccc2ccccc2c1 ZINC000020987597 182257726 /nfs/dbraw/zinc/25/77/26/182257726.db2.gz ZILOONQKKCGMTE-ATVHPVEESA-N 0 0 322.433 4.342 50 30 DIEARN COc1cccc(-c2nc(-c3ccc(C#N)cc3)cs2)c1OC ZINC000021474181 182274639 /nfs/dbraw/zinc/27/46/39/182274639.db2.gz WKXMMLHXYCYSMN-UHFFFAOYSA-N 0 0 322.389 4.366 50 30 DIEARN CCc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)CCC3)cc1 ZINC000021660276 182283226 /nfs/dbraw/zinc/28/32/26/182283226.db2.gz LHNXEQALNKSUPF-QGZVFWFLSA-N 0 0 308.381 4.110 50 30 DIEARN N#Cc1ccccc1-c1ccc(COC(=O)c2ccoc2)cc1 ZINC000022417258 182321419 /nfs/dbraw/zinc/32/14/19/182321419.db2.gz KMBSPZDVDZUZTR-UHFFFAOYSA-N 0 0 303.317 4.175 50 30 DIEARN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC/C1=C/c1ccsc1 ZINC000098003499 193773101 /nfs/dbraw/zinc/77/31/01/193773101.db2.gz YCUWSQKVDQYAQA-YVKOIJOCSA-N 0 0 311.362 4.486 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccc(Cl)c3ncccc23)cc1 ZINC000026071389 182429825 /nfs/dbraw/zinc/42/98/25/182429825.db2.gz CWOGSDFNEXFGSP-UHFFFAOYSA-N 0 0 307.740 4.012 50 30 DIEARN CC(C)[C@@H](NC(=O)CSCC#N)c1ccc(C(C)(C)C)cc1 ZINC000040088105 183032912 /nfs/dbraw/zinc/03/29/12/183032912.db2.gz NUTKMOOLHCUMRN-QGZVFWFLSA-N 0 0 318.486 4.054 50 30 DIEARN C=CCSc1ccccc1NC(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000040104107 183035666 /nfs/dbraw/zinc/03/56/66/183035666.db2.gz XSAHBTZBVZRIJF-ZIAGYGMSSA-N 0 0 304.459 4.475 50 30 DIEARN S=C(NCC#Cc1ccccc1)Nc1ccc2ccccc2c1 ZINC000044073479 183393808 /nfs/dbraw/zinc/39/38/08/183393808.db2.gz HVUDWTPHTGYIRC-UHFFFAOYSA-N 0 0 316.429 4.178 50 30 DIEARN C=CCS[C@@H](C)C(=O)N(Cc1ccc(SC)cc1)C1CC1 ZINC000055041978 183959052 /nfs/dbraw/zinc/95/90/52/183959052.db2.gz QZWMLGWKNNYXSN-ZDUSSCGKSA-N 0 0 321.511 4.207 50 30 DIEARN Cc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 ZINC000057411884 184037502 /nfs/dbraw/zinc/03/75/02/184037502.db2.gz HJEKWQUZJXVKRD-LICLKQGHSA-N 0 0 304.187 4.082 50 30 DIEARN N#Cc1c(CSc2nc3ccccc3o2)cn2ccccc12 ZINC000058177663 184084823 /nfs/dbraw/zinc/08/48/23/184084823.db2.gz PRQNHMXBBFCGCR-UHFFFAOYSA-N 0 0 305.362 4.244 50 30 DIEARN C[C@H](NC(=O)C(C#N)=C(O)C=Cc1ccccc1)c1ccccc1 ZINC000058186546 184086114 /nfs/dbraw/zinc/08/61/14/184086114.db2.gz NDSQVRUYYIQDCW-IXUWUVECSA-N 0 0 318.376 4.126 50 30 DIEARN CCCOc1ccc(/C=C/C(=O)Nc2sccc2C#N)cc1 ZINC000058214409 184089219 /nfs/dbraw/zinc/08/92/19/184089219.db2.gz UMHMMFZESBBGBH-VMPITWQZSA-N 0 0 312.394 4.060 50 30 DIEARN N#Cc1ccc(Sc2nc3c(cc(Cl)cc3Cl)[nH]2)nc1 ZINC000058144870 184080759 /nfs/dbraw/zinc/08/07/59/184080759.db2.gz QVZWPYJVEUKVLB-UHFFFAOYSA-N 0 0 321.192 4.288 50 30 DIEARN N#C[C@@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1 ZINC000058265630 184095771 /nfs/dbraw/zinc/09/57/71/184095771.db2.gz QUDMKCPOHHYJIU-OAHLLOKOSA-N 0 0 322.364 4.439 50 30 DIEARN C#CCN(C(=O)c1cccc(C(F)(F)F)c1)C1CCCCC1 ZINC000060163690 184145224 /nfs/dbraw/zinc/14/52/24/184145224.db2.gz WQOPBPZWLWVXLH-UHFFFAOYSA-N 0 0 309.331 4.114 50 30 DIEARN C=CCOc1cccc(NC(=O)c2nccc3ccccc32)c1 ZINC000060322133 184146309 /nfs/dbraw/zinc/14/63/09/184146309.db2.gz FPNFNSSXQQZIHV-UHFFFAOYSA-N 0 0 304.349 4.052 50 30 DIEARN COC1=CC(=O)SC1=CNc1ccc(Cl)cc1Cl ZINC000061863390 184190676 /nfs/dbraw/zinc/19/06/76/184190676.db2.gz PFKNTKFBWQLKGN-WDZFZDKYSA-N 0 0 302.182 4.050 50 30 DIEARN CCc1ccc(Nc2c(C#N)cnc3ccc(OC)cc32)cc1 ZINC000064438798 184297072 /nfs/dbraw/zinc/29/70/72/184297072.db2.gz LYEPJYMQDSPFNG-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2Nc1cc(C)ccc1OC ZINC000064438719 184297096 /nfs/dbraw/zinc/29/70/96/184297096.db2.gz VRRWDWLPQPJKCW-UHFFFAOYSA-N 0 0 319.364 4.176 50 30 DIEARN CCOCCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1 ZINC000065404211 184337647 /nfs/dbraw/zinc/33/76/47/184337647.db2.gz ZDHMCRJZJBCPCH-UHFFFAOYSA-N 0 0 317.392 4.125 50 30 DIEARN Oc1ccc(Cc2ccccc2)cc1/C=N/c1ccccc1O ZINC000067341092 184461492 /nfs/dbraw/zinc/46/14/92/184461492.db2.gz JRXOPLFCPZIHPR-KGENOOAVSA-N 0 0 303.361 4.439 50 30 DIEARN C/C(=N\OCCOc1ccccc1)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000012350920 256525049 /nfs/dbraw/zinc/52/50/49/256525049.db2.gz HPJNVMVOTIKLBE-NYJBXQQLSA-N 0 0 313.372 4.401 50 30 DIEARN N#CCOc1ccccc1/C=C/C(=O)c1ccc(F)c(Cl)c1 ZINC000044027424 256534524 /nfs/dbraw/zinc/53/45/24/256534524.db2.gz BUFVPLOXKOWEGA-SOFGYWHQSA-N 0 0 315.731 4.278 50 30 DIEARN C[C@H](CC(=O)[C@H](C#N)c1nc2ccccc2o1)c1ccccc1F ZINC000071862771 256543737 /nfs/dbraw/zinc/54/37/37/256543737.db2.gz WTXYLNXXCVYMOY-OCCSQVGLSA-N 0 0 322.339 4.337 50 30 DIEARN Clc1nc2sccn2c1/C=N/Cc1ccc(Cl)cc1 ZINC000100334774 256562612 /nfs/dbraw/zinc/56/26/12/256562612.db2.gz YSHBUXOWZURHDZ-LZYBPNLTSA-N 0 0 310.209 4.322 50 30 DIEARN CC1=C(C)C[C@H]2C(=O)C(c3cccc(Cl)c3)=CC(=O)[C@@H]2C1 ZINC000100879839 256565801 /nfs/dbraw/zinc/56/58/01/256565801.db2.gz JZAZCZFLFMTXQT-HZPDHXFCSA-N 0 0 300.785 4.238 50 30 DIEARN O=C1c2ccccc2C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000252463624 256611323 /nfs/dbraw/zinc/61/13/23/256611323.db2.gz JTXNVGMGDGKPRH-UHFFFAOYSA-N 0 0 317.266 4.103 50 30 DIEARN Cc1ccccc1/C=C\C(=O)c1cccc(N2CCCC2=O)c1 ZINC000096920222 257212255 /nfs/dbraw/zinc/21/22/55/257212255.db2.gz VEPYPECFGBREPI-QXMHVHEDSA-N 0 0 305.377 4.018 50 30 DIEARN N#C[C@H](C(=O)c1ccccc1CCC(F)(F)F)c1ccccn1 ZINC000340187839 257237256 /nfs/dbraw/zinc/23/72/56/257237256.db2.gz WTXSABBSLFBLLE-AWEZNQCLSA-N 0 0 318.298 4.067 50 30 DIEARN COc1cc(-c2ccc(C(C)(C)C#N)cc2)cc(OC)c1OC ZINC000426550095 257246956 /nfs/dbraw/zinc/24/69/56/257246956.db2.gz VXKKODRPFHKPBR-UHFFFAOYSA-N 0 0 311.381 4.181 50 30 DIEARN O=C1c2cc(Cl)cc(Cl)c2O/C1=C\c1ccc(O)cc1O ZINC000299738180 257256181 /nfs/dbraw/zinc/25/61/81/257256181.db2.gz GTURAHQUARQRJP-DXNYSGJVSA-N 0 0 323.131 4.021 50 30 DIEARN C[C@@H]1CCCN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 ZINC000238881493 257260270 /nfs/dbraw/zinc/26/02/70/257260270.db2.gz AEMSKRBPUUATEC-BMFZPTHFSA-N 0 0 307.397 4.054 50 30 DIEARN O=C1/C(=C\c2cccc(O)c2)CCC/C1=C/c1cccc(O)c1 ZINC000096766385 257260574 /nfs/dbraw/zinc/26/05/74/257260574.db2.gz NMHVDYKPJBEMRG-APGQMXJTSA-N 0 0 306.361 4.318 50 30 DIEARN C=CCNc1nc(-c2ccc(SC)c(NC(C)=O)c2)cs1 ZINC000014102656 257262243 /nfs/dbraw/zinc/26/22/43/257262243.db2.gz NMYASOYWYHVVNH-UHFFFAOYSA-N 0 0 319.455 4.088 50 30 DIEARN C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O ZINC000000464316 257262634 /nfs/dbraw/zinc/26/26/34/257262634.db2.gz ZFHWEWJDCFGRBO-UHFFFAOYSA-N 0 0 321.424 4.493 50 30 DIEARN C=C(C)COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 ZINC000009822765 257263251 /nfs/dbraw/zinc/26/32/51/257263251.db2.gz MEIZMEXDDPNJCQ-HNNXBMFYSA-N 0 0 311.381 4.048 50 30 DIEARN C=CCCC(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1 ZINC000012054227 257263585 /nfs/dbraw/zinc/26/35/85/257263585.db2.gz HLJPIPJESNNYBO-AWEZNQCLSA-N 0 0 307.384 4.102 50 30 DIEARN CC(C)c1c(Cl)ncnc1NNC(=O)[C@H]1CCC[C@H](C)C1 ZINC000328598702 257265216 /nfs/dbraw/zinc/26/52/16/257265216.db2.gz NQHIKBQKBXTDOV-QWRGUYRKSA-N 0 0 310.829 4.363 50 30 DIEARN O=C(CC1CCSCC1)NCc1ccncc1C(F)(F)F ZINC000328591319 257265889 /nfs/dbraw/zinc/26/58/89/257265889.db2.gz ZCIVXGAMHYWEGN-UHFFFAOYSA-N 0 0 318.364 4.090 50 30 DIEARN C=CCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000002837919 257266185 /nfs/dbraw/zinc/26/61/85/257266185.db2.gz SKEWJRCAIXEGMW-UHFFFAOYSA-N 0 0 311.385 4.352 50 30 DIEARN N#Cc1cccc(CSc2nnc(CCC3CCCC3)[nH]2)c1 ZINC000012733553 257268252 /nfs/dbraw/zinc/26/82/52/257268252.db2.gz AGRDHHVHTGEIGR-UHFFFAOYSA-N 0 0 312.442 4.091 50 30 DIEARN N#C[C@@H](Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1 ZINC000000509523 262530479 /nfs/dbraw/zinc/53/04/79/262530479.db2.gz ATFGMWVJEANVNV-GFCCVEGCSA-N 0 0 313.307 4.014 50 30 DIEARN CC(=O)c1sc(N=NC2C[C@@H]3C[C@H]2[C@H](C)C3(C)C)nc1C ZINC000004322566 262534199 /nfs/dbraw/zinc/53/41/99/262534199.db2.gz BDAWXLVCNJCAEV-BFUFSLSVSA-N 0 0 305.447 4.124 50 30 DIEARN N#CCSc1ccccc1C(=O)Nc1ccc2c(c1)CCC2 ZINC000030065538 331618531 /nfs/dbraw/zinc/61/85/31/331618531.db2.gz JHRGXUCHVKKQAJ-UHFFFAOYSA-N 0 0 308.406 4.043 50 30 DIEARN CC(=O)c1cc(CN2CCC(C#N)(c3ccccc3)CC2)cs1 ZINC000215607567 333387108 /nfs/dbraw/zinc/38/71/08/333387108.db2.gz GFCNFXCOQJOGRE-UHFFFAOYSA-N 0 0 324.449 4.008 50 30 DIEARN Cc1ccc([C@@H]2C[C@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 ZINC000331658513 336143514 /nfs/dbraw/zinc/14/35/14/336143514.db2.gz RYJIAZJXCPXPBR-RISCZKNCSA-N 0 0 314.410 4.135 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)cc1 ZINC000001015864 518188252 /nfs/dbraw/zinc/18/82/52/518188252.db2.gz LDBXBAUBPFUCFV-LFIBNONCSA-N 0 0 308.406 4.195 50 30 DIEARN C#CCn1c2ccccc2nc1SCCOc1ccc(C)cc1 ZINC000011667460 518344919 /nfs/dbraw/zinc/34/49/19/518344919.db2.gz SRLXGUFTRATBKQ-UHFFFAOYSA-N 0 0 322.433 4.149 50 30 DIEARN c1csc(N=NCc2cccc(OCc3ccccc3)c2)n1 ZINC000031854318 518380541 /nfs/dbraw/zinc/38/05/41/518380541.db2.gz MPAPYWITOUMDLT-UNOMPAQXSA-N 0 0 309.394 4.168 50 30 DIEARN c1csc(N=NCc2ccc(OCc3ccccc3)cc2)n1 ZINC000031854303 518380695 /nfs/dbraw/zinc/38/06/95/518380695.db2.gz KVOLIXXIIQMJHT-UNOMPAQXSA-N 0 0 309.394 4.168 50 30 DIEARN C=CCN(C(=O)COc1ccc(C)cc1)[C@H]1CCc2ccccc21 ZINC000040089735 518733607 /nfs/dbraw/zinc/73/36/07/518733607.db2.gz FQHANKRLIQCKIK-FQEVSTJZSA-N 0 0 321.420 4.076 50 30 DIEARN C=CCc1ccc(OCCCOc2ccc(F)cc2)c(OC)c1 ZINC000002991186 519137828 /nfs/dbraw/zinc/13/78/28/519137828.db2.gz MJKUSPPKCZOOGI-UHFFFAOYSA-N 0 0 316.372 4.411 50 30 DIEARN C=CCc1ccc(O[C@@H](C)c2nc3ccccc3[nH]2)c(OC)c1 ZINC000021658891 519141648 /nfs/dbraw/zinc/14/16/48/519141648.db2.gz CKJRUDIDGWHWKY-ZDUSSCGKSA-N 0 0 308.381 4.440 50 30 biogenic DIEARN CC(/C=N/N1CCN(c2ccc(C)cc2)CC1)=C\c1ccccc1 ZINC000000136743 519348945 /nfs/dbraw/zinc/34/89/45/519348945.db2.gz RHRBXTOQVQIRPX-PNLNHYMSSA-N 0 0 319.452 4.206 50 30 DIEARN CC(C)COc1cccc(/C=C/C(=O)c2nn(C)cc2Cl)c1 ZINC000017054824 519763731 /nfs/dbraw/zinc/76/37/31/519763731.db2.gz FCKCUAYUCIZERS-BQYQJAHWSA-N 0 0 318.804 4.004 50 30 DIEARN CCC1C/C(=C\c2cccn2C)C(=O)/C(=C/c2cccn2C)C1 ZINC000032945437 519849981 /nfs/dbraw/zinc/84/99/81/519849981.db2.gz MQVDITJTSUIXSH-DISAMGIASA-N 0 0 308.425 4.220 50 30 DIEARN CCCCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000058213728 519916610 /nfs/dbraw/zinc/91/66/10/519916610.db2.gz DCPGSZOFXGCVBL-AWEZNQCLSA-N 0 0 309.394 4.048 50 30 DIEARN CCCCCc1nnc(NC(=O)CCc2ccccc2)s1 ZINC000050097520 520326679 /nfs/dbraw/zinc/32/66/79/520326679.db2.gz VELOJGAQTZCBLN-UHFFFAOYSA-N 0 0 303.431 4.492 50 30 DIEARN CCOc1ccc(NC(C)=CC(=O)c2ccc(OC)cc2)cc1 ZINC000004819229 521032578 /nfs/dbraw/zinc/03/25/78/521032578.db2.gz KWBDGVONORVVHU-BUHFOSPRSA-N 0 0 311.381 4.293 50 30 DIEARN CCC(CC)CN(CCC#N)C(=O)Nc1ccc(F)cc1F ZINC000084727478 521522613 /nfs/dbraw/zinc/52/26/13/521522613.db2.gz QXCDNENQPSVHOF-UHFFFAOYSA-N 0 0 309.360 4.149 50 30 DIEARN COc1cc(/C=C/C(=O)c2cnn(C(C)C)c2)ccc1SC ZINC000058244648 521941072 /nfs/dbraw/zinc/94/10/72/521941072.db2.gz QHHCGUQYIHJPIN-FNORWQNLSA-N 0 0 316.426 4.091 50 30 DIEARN CN(C)c1ccc(C=[NH+][N-]c2nc(-c3ccccc3)cs2)cc1 ZINC000003896833 522133873 /nfs/dbraw/zinc/13/38/73/522133873.db2.gz ILWHJUUMBODAQK-XDHOZWIPSA-N 0 0 322.437 4.322 50 30 DIEARN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]2C)cc1 ZINC000032577602 522428390 /nfs/dbraw/zinc/42/83/90/522428390.db2.gz PQIXMEUOHYTNKI-YQTDRKPDSA-N 0 0 322.474 4.045 50 30 DIEARN COCc1cc(/C=C\C(=O)c2ccc(C)s2)ccc1OC ZINC000006788920 522902869 /nfs/dbraw/zinc/90/28/69/522902869.db2.gz NWNILFTVNIAFSA-ALCCZGGFSA-N 0 0 302.395 4.108 50 30 DIEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1ccccn1 ZINC000032666576 524034971 /nfs/dbraw/zinc/03/49/71/524034971.db2.gz IEJUFAQRCSXCKY-SFQUDFHCSA-N 0 0 324.449 4.054 50 30 DIEARN Cc1ccc(CC(=O)[C@H](C#N)C(=O)Nc2c(C)cccc2C)cc1 ZINC000082067885 524277927 /nfs/dbraw/zinc/27/79/27/524277927.db2.gz ASYAJTVLSWLZTR-KRWDZBQOSA-N 0 0 320.392 4.151 50 30 DIEARN COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 ZINC000004084817 525267252 /nfs/dbraw/zinc/26/72/52/525267252.db2.gz YNOWZCQFIFSQHO-NYJBXQQLSA-N 0 0 323.392 4.340 50 30 DIEARN CSC(=Nc1cc(-c2ccccc2)n[nH]1)NCc1ccccc1 ZINC000020440057 525286819 /nfs/dbraw/zinc/28/68/19/525286819.db2.gz GFQGRYACLZCSIV-UHFFFAOYSA-N 0 0 322.437 4.408 50 30 DIEARN COc1cccc(/C=C2/CCC(=C3SCCS3)C2=O)c1 ZINC000033669781 525766350 /nfs/dbraw/zinc/76/63/50/525766350.db2.gz AECJMANWAZPPTJ-XFXZXTDPSA-N 0 0 304.436 4.133 50 30 DIEARN Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1Br ZINC000000297096 525968099 /nfs/dbraw/zinc/96/80/99/525968099.db2.gz IAKCLMQAGXSGFZ-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN N#CCCN1CCC(c2nc3cc(Cl)ccc3s2)CC1 ZINC000025033317 526459238 /nfs/dbraw/zinc/45/92/38/526459238.db2.gz PFJHUGNIUPRSIH-UHFFFAOYSA-N 0 0 305.834 4.043 50 30 DIEARN N#C[C@H](C(=O)c1cccc(Oc2ccccc2)c1)c1ccccn1 ZINC000006831149 526509178 /nfs/dbraw/zinc/50/91/78/526509178.db2.gz IDYCRHXXEFVCCM-SFHVURJKSA-N 0 0 314.344 4.364 50 30 DIEARN C=CCOc1ccccc1NC(=O)N1CCC2(CCCC2)C1 ZINC000299773090 526952207 /nfs/dbraw/zinc/95/22/07/526952207.db2.gz AHCCZDMUNAROTJ-UHFFFAOYSA-N 0 0 300.402 4.049 50 30 DIEARN O=C(/C=C/c1ccc(-n2ccnc2)c(F)c1)c1ccc(F)cc1 ZINC000025061087 527604226 /nfs/dbraw/zinc/60/42/26/527604226.db2.gz LZYGVTBPOZHQQP-KRXBUXKQSA-N 0 0 310.303 4.047 50 30 DIEARN N#Cc1c(NC(=O)C2CCCCC2)sc2c1CCCCC2 ZINC000000380932 563591379 /nfs/dbraw/zinc/59/13/79/563591379.db2.gz AMWXDXRHPBAOTJ-UHFFFAOYSA-N 0 0 302.443 4.407 50 30 DIEARN COc1cc(C=Nc2cccc(Cl)c2C)cc(OC)c1OC ZINC000252460877 563915164 /nfs/dbraw/zinc/91/51/64/563915164.db2.gz IUGTXAQTDGGJSJ-UHFFFAOYSA-N 0 0 319.788 4.425 50 30 DIEARN CC(=O)Nc1ccc(/N=C/c2ccc(Br)cc2)cc1 ZINC000000061187 563212223 /nfs/dbraw/zinc/21/22/23/563212223.db2.gz FFGFGFUGKXFHMN-LICLKQGHSA-N 0 0 317.186 4.158 50 30 DIEARN CCOc1ccc(/N=C/c2ccc(N(CC)CC)cc2O)cc1 ZINC000000065078 563212367 /nfs/dbraw/zinc/21/23/67/563212367.db2.gz LWPHQRJGMVASMM-XSFVSMFZSA-N 0 0 312.413 4.388 50 30 DIEARN CCN(CC)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1 ZINC000000062355 563212372 /nfs/dbraw/zinc/21/23/72/563212372.db2.gz GNOLJENCURDWRO-LFIBNONCSA-N 0 0 303.387 4.253 50 30 DIEARN COC(=O)C1(C(=O)/C=C/c2ccc(Cl)cc2)CCCCC1 ZINC000000182556 563228509 /nfs/dbraw/zinc/22/85/09/563228509.db2.gz ZQSMRZLVBVXMLW-JXMROGBWSA-N 0 0 306.789 4.046 50 30 DIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000000210609 563230924 /nfs/dbraw/zinc/23/09/24/563230924.db2.gz AEQIPTUZFTVYQY-UYAOXDASSA-N 0 0 320.388 4.006 50 30 DIEARN CC(C)(C#N)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000000254632 563233906 /nfs/dbraw/zinc/23/39/06/563233906.db2.gz DPACQQAHTRTYBY-INIZCTEOSA-N 0 0 324.336 4.043 50 30 DIEARN O=C(c1ccc(F)cc1)C1=C(N2CCCC2)CCc2ccccc21 ZINC000000340665 563241997 /nfs/dbraw/zinc/24/19/97/563241997.db2.gz POOZGCGDINGRLY-UHFFFAOYSA-N 0 0 321.395 4.462 50 30 DIEARN O=C(/C=C/c1ccccc1)O/N=C1\CCSc2ccccc21 ZINC000000478602 563262192 /nfs/dbraw/zinc/26/21/92/563262192.db2.gz DHFOPLHRTRFZCI-WEGNKRRCSA-N 0 0 309.390 4.143 50 30 DIEARN Cc1cc(/C=N/c2ccc3c(c2)OCO3)ccc1N1CCCC1 ZINC000000561168 563266647 /nfs/dbraw/zinc/26/66/47/563266647.db2.gz HZOAAGOSUNTWLB-UDWIEESQSA-N 0 0 308.381 4.075 50 30 DIEARN O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccc(O)cc1 ZINC000000587509 563268479 /nfs/dbraw/zinc/26/84/79/563268479.db2.gz UDRWHNXCJSRIBO-KGENOOAVSA-N 0 0 316.360 4.395 50 30 DIEARN N#CC(C#N)[C@@H](CC(=O)c1cccs1)c1ccccc1Cl ZINC000001262457 563280710 /nfs/dbraw/zinc/28/07/10/563280710.db2.gz YBTFOYKMPSDHEN-CYBMUJFWSA-N 0 0 314.797 4.421 50 30 DIEARN CC(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001302041 563281103 /nfs/dbraw/zinc/28/11/03/563281103.db2.gz GDUQDDHBHFBUCH-LICLKQGHSA-N 0 0 312.398 4.206 50 30 DIEARN CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O ZINC000001384960 563281589 /nfs/dbraw/zinc/28/15/89/563281589.db2.gz UMCNAUYVYMKGJY-UHFFFAOYSA-N 0 0 324.763 4.309 50 30 DIEARN Cc1ccccc1[C@H](C#N)N1CCC(c2ccc(Cl)cc2)=N1 ZINC000001443657 563283500 /nfs/dbraw/zinc/28/35/00/563283500.db2.gz AJMUZCXKFLWPIT-SFHVURJKSA-N 0 0 309.800 4.323 50 30 DIEARN CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 ZINC000001537498 563284715 /nfs/dbraw/zinc/28/47/15/563284715.db2.gz BCIWKKMTBRYQJU-INIZCTEOSA-N 0 0 322.445 4.014 50 30 endogenous,in-man DIEARN O=C1C(Cl)=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl ZINC000001577169 563285586 /nfs/dbraw/zinc/28/55/86/563285586.db2.gz SLKWROUNLHVIIQ-UHFFFAOYSA-N 0 0 300.783 4.121 50 30 DIEARN CC(C)(C)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 ZINC000001743094 563294471 /nfs/dbraw/zinc/29/44/71/563294471.db2.gz VFWIMEJAOSXMCX-OQKWZONESA-N 0 0 321.468 4.140 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O ZINC000001849693 563296265 /nfs/dbraw/zinc/29/62/65/563296265.db2.gz ZCVAOQKBXKSDMS-USXIJHARSA-N 0 0 302.414 4.002 50 30 in-man DIEARN O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cc([N+](=O)[O-])ccc2F)c1 ZINC000002059576 563299093 /nfs/dbraw/zinc/29/90/93/563299093.db2.gz ZTCSVTWCBNKXAU-FRKPEAEDSA-N 0 0 323.667 4.046 50 30 DIEARN CCCOC(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 ZINC000002131693 563300299 /nfs/dbraw/zinc/30/02/99/563300299.db2.gz WCLMEAOUPNLCEW-UDWIEESQSA-N 0 0 306.365 4.485 50 30 DIEARN O=C(/C=C/c1c(F)cccc1Cl)c1ccccc1N1N=N1 ZINC000005277871 563330033 /nfs/dbraw/zinc/33/00/33/563330033.db2.gz QRIQBLFKLSIFRU-CMDGGOBGSA-N 0 0 301.708 4.477 50 30 DIEARN Cc1cccc(NC(=S)NCCc2c[nH]c3ccccc23)c1 ZINC000008687515 563349235 /nfs/dbraw/zinc/34/92/35/563349235.db2.gz URKBNPLSMNARMA-UHFFFAOYSA-N 0 0 309.438 4.417 50 30 DIEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccc(-n2ccnc2)cc1 ZINC000097475335 563350287 /nfs/dbraw/zinc/35/02/87/563350287.db2.gz LRMWPYOOJIAFIL-KMKOMSMNSA-N 0 0 308.768 4.422 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1ccccc1C)=Cc1ccco1 ZINC000009317673 563352942 /nfs/dbraw/zinc/35/29/42/563352942.db2.gz IJTSTXPVQXQOBT-SIBNOYASSA-N 0 0 324.409 4.073 50 30 DIEARN CSc1ccc(CN=Nc2oc(C(C)(C)C)nc2C#N)cc1 ZINC000011915370 563360879 /nfs/dbraw/zinc/36/08/79/563360879.db2.gz YTFUZBOXHHSZIE-VCHYOVAHSA-N 0 0 314.414 4.012 50 30 DIEARN O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C/c1cccs1 ZINC000012032490 563361162 /nfs/dbraw/zinc/36/11/62/563361162.db2.gz SWUCJZLINQKBBX-XYOKQWHBSA-N 0 0 320.826 4.293 50 30 DIEARN O=C1c2ccccc2C/C1=C\c1cc(Br)cs1 ZINC000012340272 563366618 /nfs/dbraw/zinc/36/66/18/563366618.db2.gz MAEGYFHHQARGNJ-UXBLZVDNSA-N 0 0 305.196 4.333 50 30 DIEARN Cc1ccc(-c2nc(COc3ccccc3C#N)co2)c(C)c1 ZINC000032754504 563391008 /nfs/dbraw/zinc/39/10/08/563391008.db2.gz XUGVDIPEHBXIMV-UHFFFAOYSA-N 0 0 304.349 4.409 50 30 DIEARN O=C(c1ccccc1F)N1CCCS/C1=N\c1ccccc1 ZINC000014377655 563400320 /nfs/dbraw/zinc/40/03/20/563400320.db2.gz OKLCJWQBOSEACI-ZPHPHTNESA-N 0 0 314.385 4.093 50 30 DIEARN Cc1ccsc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O ZINC000015013265 563405590 /nfs/dbraw/zinc/40/55/90/563405590.db2.gz QLZRRPKZVSFULB-MDWZMJQESA-N 0 0 318.398 4.087 50 30 DIEARN C[C@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(C#N)cc1 ZINC000032923537 563412632 /nfs/dbraw/zinc/41/26/32/563412632.db2.gz UHSGURPZGPGKBV-JTQLQIEISA-N 0 0 301.733 4.293 50 30 DIEARN C[C@@H](CC(=O)[C@@H](C#N)c1nc2ccccc2o1)c1ccccc1F ZINC000071862768 563464785 /nfs/dbraw/zinc/46/47/85/563464785.db2.gz WTXYLNXXCVYMOY-GXTWGEPZSA-N 0 0 322.339 4.337 50 30 DIEARN Cc1noc2c1[C@@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2 ZINC000013692732 563469171 /nfs/dbraw/zinc/46/91/71/563469171.db2.gz MFVDTIIAZBXVMG-OAHLLOKOSA-N 0 0 314.772 4.201 50 30 DIEARN C=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(C)C)o1 ZINC000060371448 563479285 /nfs/dbraw/zinc/47/92/85/563479285.db2.gz KDRYMRNIZARHBG-UHFFFAOYSA-N 0 0 311.838 4.096 50 30 DIEARN N#Cc1c(/N=C/c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000097797805 563542326 /nfs/dbraw/zinc/54/23/26/563542326.db2.gz UDOGZYLMLNPBFB-VCHYOVAHSA-N 0 0 311.366 4.157 50 30 DIEARN CC1=Nc2ccccc2N=C2C[C@H](c3ccccc3O)CC(=O)C21 ZINC000100129803 563546643 /nfs/dbraw/zinc/54/66/43/563546643.db2.gz AIRFHJXARTWXPY-ZDUSSCGKSA-N 0 0 318.376 4.311 50 30 DIEARN CCCCCCCCCc1c(C)nc2nc(=S)[nH]n2c1C ZINC000100446111 563551026 /nfs/dbraw/zinc/55/10/26/563551026.db2.gz YVFIFMDVQDUZRU-UHFFFAOYSA-N 0 0 306.479 4.323 50 30 DIEARN C=CCN1c2ccccc2/C(=N/c2ccc(C)c(Cl)c2)C1=O ZINC000100105792 563559534 /nfs/dbraw/zinc/55/95/34/563559534.db2.gz SXSCIRJLXDNIRM-JZJYNLBNSA-N 0 0 310.784 4.302 50 30 DIEARN N#Cc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)n2)cc1 ZINC000000180488 563575639 /nfs/dbraw/zinc/57/56/39/563575639.db2.gz HVORKMNAWKPNOD-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN N#Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000000191237 563576666 /nfs/dbraw/zinc/57/66/66/563576666.db2.gz CPTNJMGXPZMXBL-UHFFFAOYSA-N 0 0 313.769 4.074 50 30 DIEARN O=[N+]([O-])c1ccc2[nH]c3c(c2c1)CCC/C3=N\Cc1ccccc1 ZINC000000226851 563579863 /nfs/dbraw/zinc/57/98/63/563579863.db2.gz DGCRIXAIXQVOJE-CZIZESTLSA-N 0 0 319.364 4.402 50 30 DIEARN CCc1cccc(Nc2nc3cc(OC)ccc3cc2C#N)c1 ZINC000000269889 563583440 /nfs/dbraw/zinc/58/34/40/563583440.db2.gz BOUPNMJTKPTRKU-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN N#Cc1nc(Cc2ccccc2)oc1NCc1ccc(Cl)cc1 ZINC000000352166 563590114 /nfs/dbraw/zinc/59/01/14/563590114.db2.gz VWFDTMCKNGTGJT-UHFFFAOYSA-N 0 0 323.783 4.403 50 30 DIEARN CCOc1ccc2c(c1)C(=O)/C(=C/NCc1cccs1)S2 ZINC000100470950 563594141 /nfs/dbraw/zinc/59/41/41/563594141.db2.gz DIDSMIHVEJPTCF-GDNBJRDFSA-N 0 0 317.435 4.066 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100562468 563595473 /nfs/dbraw/zinc/59/54/73/563595473.db2.gz FOVXEPVBWNQVPT-PDGQHHTCSA-N 0 0 322.364 4.089 50 30 DIEARN N#Cc1cccc(C(=O)N(Cc2ccsc2)Cc2ccco2)c1 ZINC000044446246 563602296 /nfs/dbraw/zinc/60/22/96/563602296.db2.gz DOYPLYHYNXLRCC-UHFFFAOYSA-N 0 0 322.389 4.055 50 30 DIEARN O=C1CCCCC1=NNc1ccc(OC2CCCCC2)cc1 ZINC000252606307 563610567 /nfs/dbraw/zinc/61/05/67/563610567.db2.gz GQVYKYQRLHVBBO-UHFFFAOYSA-N 0 0 300.402 4.309 50 30 DIEARN Cc1ccccc1C(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000001512007 563620957 /nfs/dbraw/zinc/62/09/57/563620957.db2.gz PHNHPGWMWZGKQC-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN Cc1ccc(/C=N/c2ccc(OCC3=CCOCC3)cc2)cc1 ZINC000100868363 563645771 /nfs/dbraw/zinc/64/57/71/563645771.db2.gz SNHQTYLDCFLVFZ-KGENOOAVSA-N 0 0 307.393 4.471 50 30 DIEARN C[C@@H]1CCc2c(C#N)c(/N=C/c3nc4ccccc4[nH]3)sc2C1 ZINC000000501801 563653713 /nfs/dbraw/zinc/65/37/13/563653713.db2.gz WESROMKFLJWXKW-JZOCJUILSA-N 0 0 320.421 4.371 50 30 DIEARN N#C[C@@H](Cc1ccccc1OC(F)F)c1nc2ccccc2[nH]1 ZINC000000504168 563654456 /nfs/dbraw/zinc/65/44/56/563654456.db2.gz OCDDPFQXHFYTLX-GFCCVEGCSA-N 0 0 313.307 4.014 50 30 DIEARN CCCOc1ccc(NC=CC(=O)c2ccc(OC)cc2)cc1 ZINC000101457190 563656037 /nfs/dbraw/zinc/65/60/37/563656037.db2.gz SRRNYNRNOLNNBF-SEYXRHQNSA-N 0 0 311.381 4.293 50 30 DIEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(C(C)C)cc2)cc1 ZINC000013137526 563657387 /nfs/dbraw/zinc/65/73/87/563657387.db2.gz PLBBRQCDAAXNCD-AWNIVKPZSA-N 0 0 308.377 4.493 50 30 DIEARN O=C1c2ccc(O)cc2O/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000000534368 563666687 /nfs/dbraw/zinc/66/66/87/563666687.db2.gz OHOVNTHJZSHTTR-NSIKDUERSA-N 0 0 307.132 4.315 50 30 biogenic DIEARN CC(=CC(=O)[C@@H](C#N)c1nc(C)cs1)c1ccccc1Cl ZINC000103873597 563670954 /nfs/dbraw/zinc/67/09/54/563670954.db2.gz JNYUWLCYLMMAKO-UTSBKAFOSA-N 0 0 316.813 4.385 50 30 DIEARN CC(=CC(=O)[C@H](C#N)c1nc(C)cs1)c1ccccc1Cl ZINC000103873590 563670947 /nfs/dbraw/zinc/67/09/47/563670947.db2.gz JNYUWLCYLMMAKO-RSPDNQDQSA-N 0 0 316.813 4.385 50 30 DIEARN C=CC[C@]1(O)C[C@H](c2ccco2)N[C@H](c2ccco2)[C@H]1CCC ZINC000013110719 563679690 /nfs/dbraw/zinc/67/96/90/563679690.db2.gz HAJGRIJELRSGMX-LTDCPUDJSA-N 0 0 315.413 4.372 50 30 DIEARN Cc1cc(NC=CC(=O)c2ccc3c(c2)OCO3)ccc1Cl ZINC000044842848 563684763 /nfs/dbraw/zinc/68/47/63/563684763.db2.gz ZOOPGNQXTGBKIJ-VOTSOKGWSA-N 0 0 315.756 4.186 50 30 DIEARN CC(=O)Nc1ccc(NC=CC(=O)c2cc(C)ccc2C)cc1 ZINC000044844478 563685583 /nfs/dbraw/zinc/68/55/83/563685583.db2.gz FIUXBJRLODBQRH-ZHACJKMWSA-N 0 0 308.381 4.070 50 30 DIEARN COc1ccc(C(=O)C=CNc2cc(C)cc(C)c2)cc1OC ZINC000044843542 563685680 /nfs/dbraw/zinc/68/56/80/563685680.db2.gz ATLOGNXEXJCOAU-BQYQJAHWSA-N 0 0 311.381 4.129 50 30 DIEARN C=CC[C@]1(O)C[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H]1C ZINC000015938875 563693604 /nfs/dbraw/zinc/69/36/04/563693604.db2.gz IDGPQMVIEZTKQS-DBOLQNLKSA-N 0 0 307.437 4.406 50 30 DIEARN C=CCN(CC=C)C(=O)c1csc(Nc2ccc(C)cc2)n1 ZINC000000819498 563721287 /nfs/dbraw/zinc/72/12/87/563721287.db2.gz FUBFNTHIQNIUJN-UHFFFAOYSA-N 0 0 313.426 4.009 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1ccc(Br)cc1 ZINC000000501350 563769570 /nfs/dbraw/zinc/76/95/70/563769570.db2.gz AYZMBXVSUXNTKR-FMIVXFBMSA-N 0 0 315.166 4.108 50 30 DIEARN CCc1ccc(-c2csc(N=NCc3ccccn3)n2)cc1 ZINC000245266532 563780548 /nfs/dbraw/zinc/78/05/48/563780548.db2.gz JWMQWDPRJIAHQI-UHFFFAOYSA-N 0 0 308.410 4.214 50 30 DIEARN CCCCCCCn1cnc2ccc(Br)cc2c1=O ZINC000001775326 563795476 /nfs/dbraw/zinc/79/54/76/563795476.db2.gz GSLRJAHPNKNXEE-UHFFFAOYSA-N 0 0 323.234 4.129 50 30 DIEARN COc1ccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)cc1 ZINC000015108240 563785271 /nfs/dbraw/zinc/78/52/71/563785271.db2.gz QPUMUNBGECKLPT-UHFFFAOYSA-N 0 0 323.783 4.260 50 30 DIEARN Cc1c2c(n3c4ccccc4nc3c1C#N)N(c1ccccc1)CC2 ZINC000001016640 563786879 /nfs/dbraw/zinc/78/68/79/563786879.db2.gz JHSJKHARWQCKKJ-UHFFFAOYSA-N 0 0 324.387 4.362 50 30 DIEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)/C(=N\O)C[C@]3(C)[C@H]1CC2 ZINC000257345858 563793025 /nfs/dbraw/zinc/79/30/25/563793025.db2.gz LJAZSAODXRRFRV-OSSGVPKESA-N 0 0 303.446 4.428 50 30 DIEARN N#Cc1cccc(Nc2nc(C(F)(F)F)nc3ccccc32)c1 ZINC000012534417 563798492 /nfs/dbraw/zinc/79/84/92/563798492.db2.gz OVXVCSNMBKOXBX-UHFFFAOYSA-N 0 0 314.270 4.264 50 30 DIEARN Cc1ccc(Sc2ccc(C#N)cc2NC(=O)C2CC2)cc1 ZINC000001383044 563814441 /nfs/dbraw/zinc/81/44/41/563814441.db2.gz DBPCDIBEWSXYIP-UHFFFAOYSA-N 0 0 308.406 4.366 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)CCC[C@]12C ZINC000254127649 563814948 /nfs/dbraw/zinc/81/49/48/563814948.db2.gz ANTWOQSCTZFYJO-NLPMXTIOSA-N 0 0 306.490 4.473 50 30 DIEARN N#Cc1cc(-c2ccccc2)nnc1SCc1ccccc1 ZINC000001387404 563815122 /nfs/dbraw/zinc/81/51/22/563815122.db2.gz AFYATJXARLIFQN-UHFFFAOYSA-N 0 0 303.390 4.308 50 30 DIEARN CNc1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N ZINC000001393461 563816105 /nfs/dbraw/zinc/81/61/05/563816105.db2.gz VAQOUMYWTGPYQN-UHFFFAOYSA-N 0 0 320.783 4.377 50 30 DIEARN CC(C)(C)c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1 ZINC000001396374 563816126 /nfs/dbraw/zinc/81/61/26/563816126.db2.gz CCGAEWLEOQGFHV-UHFFFAOYSA-N 0 0 310.788 4.219 50 30 DIEARN C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H](CC)c1ccccc1 ZINC000055089084 563816188 /nfs/dbraw/zinc/81/61/88/563816188.db2.gz GXWKWROJGQKFCV-FQEVSTJZSA-N 0 0 323.436 4.404 50 30 DIEARN O=C(Nc1ccccc1)O/N=C1\CCCc2c3ccccc3[nH]c21 ZINC000001402254 563818647 /nfs/dbraw/zinc/81/86/47/563818647.db2.gz NJLYNWZIRWDLSC-OQKWZONESA-N 0 0 319.364 4.457 50 30 DIEARN COc1cccc(Oc2nccc(-c3ccccc3)c2C#N)c1 ZINC000001403524 563818751 /nfs/dbraw/zinc/81/87/51/563818751.db2.gz SRNSGNUODZANLL-UHFFFAOYSA-N 0 0 302.333 4.421 50 30 DIEARN C=CCSc1nc2sc3c(c2c(=N)n1CC)CC[C@@H](C)C3 ZINC000103078022 563832246 /nfs/dbraw/zinc/83/22/46/563832246.db2.gz GZTXVBPSJQKGDJ-SNVBAGLBSA-N 0 0 319.499 4.000 50 30 DIEARN CC(=O)c1cc(C#N)c(SCCCc2ccccc2)nc1C ZINC000012816887 563837500 /nfs/dbraw/zinc/83/75/00/563837500.db2.gz MNCVMCIEUNSZHA-UHFFFAOYSA-N 0 0 310.422 4.189 50 30 DIEARN N#CCCSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 ZINC000085565104 563839282 /nfs/dbraw/zinc/83/92/82/563839282.db2.gz DOHBEAQLZRVEQA-UHFFFAOYSA-N 0 0 309.316 4.168 50 30 DIEARN C=CCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S ZINC000015229489 563840064 /nfs/dbraw/zinc/84/00/64/563840064.db2.gz CXQISXLKXYVVQK-UVTDQMKNSA-N 0 0 303.452 4.197 50 30 DIEARN C=C(C)COc1ccc2c(C)c(C)c(=O)oc2c1OCC(=C)C ZINC000000615059 563841356 /nfs/dbraw/zinc/84/13/56/563841356.db2.gz XBFFCUIICKGCHB-UHFFFAOYSA-N 0 0 314.381 4.320 50 30 DIEARN C=CCOc1ccc2c(c1)occ(Oc1cccc(C)c1)c2=O ZINC000001769966 563841785 /nfs/dbraw/zinc/84/17/85/563841785.db2.gz HENYFKXTHJLRFY-UHFFFAOYSA-N 0 0 308.333 4.459 50 30 biogenic DIEARN COc1cccc(/C=N/c2ccc(Br)cc2)c1OC ZINC000086041038 563844169 /nfs/dbraw/zinc/84/41/69/563844169.db2.gz GZNNJWYNBKCHSK-LICLKQGHSA-N 0 0 320.186 4.217 50 30 DIEARN CC(N=Nc1nc(-c2cccs2)cs1)c1ccccn1 ZINC000043761413 563848036 /nfs/dbraw/zinc/84/80/36/563848036.db2.gz QOMOHYGMLZQJCR-LICLKQGHSA-N 0 0 300.412 4.103 50 30 DIEARN COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC ZINC000100814429 563848772 /nfs/dbraw/zinc/84/87/72/563848772.db2.gz MKWFFNXGODEDTE-LICLKQGHSA-N 0 0 320.186 4.217 50 30 DIEARN Cc1ccccc1N1C2=C(CC3=C1CCCC3=O)C(=O)CCC2 ZINC000075260215 563862320 /nfs/dbraw/zinc/86/23/20/563862320.db2.gz MDQKJHSCGDTZLB-UHFFFAOYSA-N 0 0 307.393 4.219 50 30 DIEARN COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3F)C2)cc1 ZINC000006230583 563866820 /nfs/dbraw/zinc/86/68/20/563866820.db2.gz KMTWXKBYYCNHRQ-CQSZACIVSA-N 0 0 311.356 4.277 50 30 DIEARN N#Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1Cl ZINC000012999869 563874515 /nfs/dbraw/zinc/87/45/15/563874515.db2.gz UHOXMXJZINEPGR-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN O=C1c2ccccc2C/C1=C\c1ccc(Br)s1 ZINC000013008150 563875613 /nfs/dbraw/zinc/87/56/13/563875613.db2.gz GCPSHOXHVBUFNC-CSKARUKUSA-N 0 0 305.196 4.333 50 30 DIEARN C=C[C@H](CC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]12)c1ccccc1 ZINC000242338918 563880930 /nfs/dbraw/zinc/88/09/30/563880930.db2.gz ZDMHDWGTCPPXMH-GZIQRIHMSA-N 0 0 317.432 4.191 50 30 DIEARN C[C@H]1C2=C(CC(C)(C)C/C2=N\O)NC2=C1/C(=N\O)CC(C)(C)C2 ZINC000245253948 563881570 /nfs/dbraw/zinc/88/15/70/563881570.db2.gz USYNOYSHPJMALF-SACILYQNSA-N 0 0 317.433 4.034 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1ccccc1)=Cc1ccccc1 ZINC000245253565 563881697 /nfs/dbraw/zinc/88/16/97/563881697.db2.gz HRZICSLNCQZNOI-OQCPVZIJSA-N 0 0 320.421 4.171 50 30 DIEARN CCN(CCC#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000075572656 563884723 /nfs/dbraw/zinc/88/47/23/563884723.db2.gz KHPKNJCCXIKWSP-UHFFFAOYSA-N 0 0 319.714 4.126 50 30 DIEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCc2ccccc2C1 ZINC000064438687 563889027 /nfs/dbraw/zinc/88/90/27/563889027.db2.gz BRWHXEXJQKFZGV-UHFFFAOYSA-N 0 0 319.795 4.323 50 30 DIEARN N#Cc1c(F)cccc1NCCc1nc2cc(F)ccc2s1 ZINC000089768089 563911332 /nfs/dbraw/zinc/91/13/32/563911332.db2.gz LGERLAVZMSNVGZ-UHFFFAOYSA-N 0 0 315.348 4.101 50 30 DIEARN O=[N+]([O-])c1ccc(F)c(N=Cc2c(O)ccc3ccccc32)c1 ZINC000252462529 563915315 /nfs/dbraw/zinc/91/53/15/563915315.db2.gz TWLOMCJDXNBXHZ-UHFFFAOYSA-N 0 0 310.284 4.343 50 30 DIEARN Oc1ccccc1C=NN(Cc1ccccc1)Cc1ccccc1 ZINC000252605887 563917560 /nfs/dbraw/zinc/91/75/60/563917560.db2.gz GOHAPUSOUDXCJZ-UHFFFAOYSA-N 0 0 316.404 4.429 50 30 DIEARN N#CC(=NNc1ccccc1Cl)C(=O)c1ccccc1Cl ZINC000252613448 563917969 /nfs/dbraw/zinc/91/79/69/563917969.db2.gz JBQZNYZKTMZEGE-UHFFFAOYSA-N 0 0 318.163 4.168 50 30 DIEARN N#Cc1ccc(C(=O)N[C@@H](c2cccs2)c2ccccc2)cc1 ZINC000007738903 563918603 /nfs/dbraw/zinc/91/86/03/563918603.db2.gz RTMZOFRXDGBMIZ-GOSISDBHSA-N 0 0 318.401 4.139 50 30 DIEARN C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccccc1 ZINC000002211658 563918956 /nfs/dbraw/zinc/91/89/56/563918956.db2.gz IRPHVSSKLFJQCM-UHFFFAOYSA-N 0 0 317.388 4.213 50 30 DIEARN Cc1ccc(N=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000252623094 563918984 /nfs/dbraw/zinc/91/89/84/563918984.db2.gz OJZVQZGTSYLRHN-UHFFFAOYSA-N 0 0 305.337 4.445 50 30 DIEARN N#Cc1c(N=Cc2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000252637612 563920299 /nfs/dbraw/zinc/92/02/99/563920299.db2.gz XUMITJWEOHFJIL-UHFFFAOYSA-N 0 0 311.366 4.157 50 30 DIEARN CCc1c(C)sc(NC(=O)c2ccoc2C2CC2)c1C#N ZINC000253419336 563925096 /nfs/dbraw/zinc/92/50/96/563925096.db2.gz NLYBJKISKJCDLR-UHFFFAOYSA-N 0 0 300.383 4.213 50 30 DIEARN Cc1ccc2nc(Cl)c(/C=N/NCc3ccccc3)cc2c1 ZINC000002344403 563926144 /nfs/dbraw/zinc/92/61/44/563926144.db2.gz VFOJAPIYFZBMJM-CIAFOILYSA-N 0 0 309.800 4.320 50 30 DIEARN Cc1cc(N2CCCCCC2)n2c3ccccc3nc2c1C#N ZINC000000045287 563926396 /nfs/dbraw/zinc/92/63/96/563926396.db2.gz SQKSGERHAJUCET-UHFFFAOYSA-N 0 0 304.397 4.048 50 30 DIEARN N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CCCC2 ZINC000000137245 563926559 /nfs/dbraw/zinc/92/65/59/563926559.db2.gz BCNNVZKKOBMOEB-UHFFFAOYSA-N 0 0 322.389 4.497 50 30 DIEARN N#Cc1c(F)ccc(NC(=O)Nc2ccc(Cl)cc2)c1F ZINC000000140855 563926560 /nfs/dbraw/zinc/92/65/60/563926560.db2.gz HQQAUEBMISGFDH-UHFFFAOYSA-N 0 0 307.687 4.134 50 30 DIEARN Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2C#N)c1 ZINC000000310569 563926750 /nfs/dbraw/zinc/92/67/50/563926750.db2.gz HOHWOMJJGIEIRV-UHFFFAOYSA-N 0 0 308.381 4.008 50 30 DIEARN CCOc1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1 ZINC000000467987 563926858 /nfs/dbraw/zinc/92/68/58/563926858.db2.gz MJWUYTZASGWHER-UHFFFAOYSA-N 0 0 319.364 4.224 50 30 DIEARN Cc1ccc(CNc2oc(-c3ccccc3F)nc2C#N)cc1 ZINC000000467322 563926879 /nfs/dbraw/zinc/92/68/79/563926879.db2.gz MDFBJBOIRWIFHW-UHFFFAOYSA-N 0 0 307.328 4.273 50 30 DIEARN CCOc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1 ZINC000000468313 563926887 /nfs/dbraw/zinc/92/68/87/563926887.db2.gz CJTKHYMQXCPKLT-UHFFFAOYSA-N 0 0 323.327 4.495 50 30 DIEARN CCN(CC)c1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1 ZINC000011335857 563928210 /nfs/dbraw/zinc/92/82/10/563928210.db2.gz MYVGHEGEQXNXAH-NTCAYCPXSA-N 0 0 307.393 4.061 50 30 DIEARN CN(C(=O)c1ncc(C#N)cc1Cl)c1cccc2ccccc21 ZINC000225490977 563928559 /nfs/dbraw/zinc/92/85/59/563928559.db2.gz AVHIQZSZGPKBCP-UHFFFAOYSA-N 0 0 321.767 4.036 50 30 DIEARN CC(=O)/C=C/c1c(-c2ccc(Cl)cc2)nc2sccn12 ZINC000012351456 563928572 /nfs/dbraw/zinc/92/85/72/563928572.db2.gz HZIWWIOPOKRVMX-FARCUNLSSA-N 0 0 302.786 4.318 50 30 DIEARN C/C(=N\OC(=O)c1cccs1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000012350805 563928576 /nfs/dbraw/zinc/92/85/76/563928576.db2.gz INXOPCBIJBXJMF-BCZDJZIOSA-N 0 0 303.358 4.224 50 30 DIEARN COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2cccs2)cc1 ZINC000012350830 563928599 /nfs/dbraw/zinc/92/85/99/563928599.db2.gz RBJRCOJXLAWCHM-GWZPGNJDSA-N 0 0 315.394 4.093 50 30 DIEARN C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2)c(O)c1 ZINC000013126260 563929289 /nfs/dbraw/zinc/92/92/89/563929289.db2.gz HAGPFTHZSPKRPK-UHFFFAOYSA-N 0 0 306.365 4.404 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C\c1cccc(O)c1 ZINC000096298043 563936389 /nfs/dbraw/zinc/93/63/89/563936389.db2.gz SLSGGMURPLTKEH-QXMHVHEDSA-N 0 0 318.376 4.091 50 30 DIEARN Cc1nc(NC(=O)c2ccc(C#N)cc2)sc1-c1ccccc1 ZINC000029921673 563941737 /nfs/dbraw/zinc/94/17/37/563941737.db2.gz RFHPQXLNWJXBDI-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN C=CCNC(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1 ZINC000003069996 563941928 /nfs/dbraw/zinc/94/19/28/563941928.db2.gz IQEYRZRUHRUFEW-UHFFFAOYSA-N 0 0 320.417 4.393 50 30 DIEARN CCCCCC#C[C@]1(O)c2ccccc2C(=O)N1c1ccccc1 ZINC000003128715 563942363 /nfs/dbraw/zinc/94/23/63/563942363.db2.gz NZNBKXNINNAPDS-NRFANRHFSA-N 0 0 319.404 4.076 50 30 DIEARN CC(=O)c1sc(N=NCc2ccc(C(C)(C)C)cc2)nc1C ZINC000004070550 563945094 /nfs/dbraw/zinc/94/50/94/563945094.db2.gz ZRXFYPBABCRSCU-UHFFFAOYSA-N 0 0 315.442 4.398 50 30 DIEARN COc1ccc(C(=O)C=CNc2cc(C)ccc2C)cc1OC ZINC000032194253 563945537 /nfs/dbraw/zinc/94/55/37/563945537.db2.gz VBECPWFFBPPUIY-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN N#Cc1ccc(C(=O)N[C@H](c2cccs2)C2CCCC2)cc1 ZINC000032398321 563945658 /nfs/dbraw/zinc/94/56/58/563945658.db2.gz WEHKCEXVAWQFJU-KRWDZBQOSA-N 0 0 310.422 4.281 50 30 DIEARN Cc1occc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000007988656 563945968 /nfs/dbraw/zinc/94/59/68/563945968.db2.gz AJXONWSIKOECNS-UHFFFAOYSA-N 0 0 303.317 4.346 50 30 DIEARN CC[C@@H](C)/N=C1\SCC(C23CC4CC(CC(C4)C2)C3)=NN1C ZINC000007990764 563946074 /nfs/dbraw/zinc/94/60/74/563946074.db2.gz HFDBUEROCHYUCS-GGCGZMCYSA-N 0 0 319.518 4.392 50 30 DIEARN C[C@H](c1nc2ccccc2s1)N(C)Cc1ccccc1C#N ZINC000038309704 563947293 /nfs/dbraw/zinc/94/72/93/563947293.db2.gz MBYMRTWRMNKKRA-CYBMUJFWSA-N 0 0 307.422 4.361 50 30 DIEARN C=CCN(CC=C)Cc1c(C)[nH]c2c(C)cc(Cl)cc2c1=O ZINC000008717230 563949931 /nfs/dbraw/zinc/94/99/31/563949931.db2.gz MDGFDEHQVXDNDV-UHFFFAOYSA-N 0 0 316.832 4.385 50 30 DIEARN CC(C)c1nc(C#N)c(N=NCc2ccc(Cl)cc2Cl)o1 ZINC000008782824 563950852 /nfs/dbraw/zinc/95/08/52/563950852.db2.gz ZHVCWRTZFKVAQN-CNHKJKLMSA-N 0 0 323.183 4.422 50 30 DIEARN C=CCNC(=O)[C@H](C)SC(c1ccccc1)c1ccccc1 ZINC000069449682 563953039 /nfs/dbraw/zinc/95/30/39/563953039.db2.gz HCZNHUQZJBPNQE-HNNXBMFYSA-N 0 0 311.450 4.200 50 30 DIEARN Cc1ccc(C[C@@H](C#N)Sc2ncnc3sccc32)cc1 ZINC000009154068 563953526 /nfs/dbraw/zinc/95/35/26/563953526.db2.gz XIBNBJUGENQFFH-ZDUSSCGKSA-N 0 0 311.435 4.227 50 30 DIEARN Cc1cc2c(s1)Nc1ccccc1NC2=NC(=O)c1ccco1 ZINC000071279185 563957955 /nfs/dbraw/zinc/95/79/55/563957955.db2.gz OSFCWDLPFWLHOZ-UHFFFAOYSA-N 0 0 323.377 4.406 50 30 DIEARN CC(C)N/C(=N/C#N)SCc1ccc(Cl)cc1Cl ZINC000013617229 568412513 /nfs/dbraw/zinc/41/25/13/568412513.db2.gz ZAOBXKSJBWFHTR-UHFFFAOYSA-N 0 0 302.230 4.062 50 30 DIEARN O=C1/C(=C/c2ccccc2)C[C@@H]2C(=O)/C(=C/c3ccccc3)C[C@@H]12 ZINC000025758641 568412730 /nfs/dbraw/zinc/41/27/30/568412730.db2.gz VKZJDFYUWCCNTB-SNHULWMWSA-N 0 0 314.384 4.332 50 30 DIEARN C=CCn1c2ccccc2nc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000000200888 568413706 /nfs/dbraw/zinc/41/37/06/568413706.db2.gz XAEKXLFHRJXPFT-OAHLLOKOSA-N 0 0 319.408 4.022 50 30 DIEARN Cc1ccc(NC(=S)NN=Cc2ccc3ccccc3c2)cc1 ZINC000252460640 568413717 /nfs/dbraw/zinc/41/37/17/568413717.db2.gz HABBMCVSTDTDQP-UHFFFAOYSA-N 0 0 319.433 4.469 50 30 DIEARN C=CCOc1ccc2c(C)c(CCCC)c(=O)oc2c1C(C)=O ZINC000002180711 568420993 /nfs/dbraw/zinc/42/09/93/568420993.db2.gz VEFOSVCIFHJFFC-UHFFFAOYSA-N 0 0 314.381 4.211 50 30 DIEARN Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)c1cc(Cl)ccc1C#N ZINC000156988637 1037505693 /nfs/dbraw/zinc/50/56/93/1037505693.db2.gz NJFBXQWWZXFINI-DLBZAZTESA-N 0 0 324.811 4.287 50 30 DIEARN CC(C)c1ccc(/C=C2/Cc3c(cccc3O)C2=O)cc1[N+](=O)[O-] ZINC000096931947 1037939866 /nfs/dbraw/zinc/93/98/66/1037939866.db2.gz SEXGZHYSOSQLLF-JYRVWZFOSA-N 0 0 323.348 4.246 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)c(F)c1 ZINC000006230083 1038103179 /nfs/dbraw/zinc/10/31/79/1038103179.db2.gz AVJMUVQEDMFHIG-RUDMXATFSA-N 0 0 322.282 4.332 50 30 DIEARN C=CCc1cccc(C(C)C)c1NC(=O)NCC(F)(F)F ZINC000240225358 1039315495 /nfs/dbraw/zinc/31/54/95/1039315495.db2.gz DHJYAHMVBURSBQ-UHFFFAOYSA-N 0 0 300.324 4.222 50 30 DIEARN C#C[C@H](OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1 ZINC000241862563 1039323203 /nfs/dbraw/zinc/32/32/03/1039323203.db2.gz SRDINGJIRQTBEU-KRWDZBQOSA-N 0 0 319.385 4.341 50 30 DIEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1nc(C2CC2)no1 ZINC000023541793 1040882216 /nfs/dbraw/zinc/88/22/16/1040882216.db2.gz UKTOANOTCZDGDN-MSOLQXFVSA-N 0 0 321.424 4.395 50 30 DIEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccccc1OC(F)F ZINC000096767456 1041121855 /nfs/dbraw/zinc/12/18/55/1041121855.db2.gz RFQWENYKAIGMBE-HJWRWDBZSA-N 0 0 319.263 4.092 50 30 DIEARN Cc1ccc([C@H]2SC(=O)N=C3c4ccccc4C(=O)C32)cc1C ZINC000101078571 1041404750 /nfs/dbraw/zinc/40/47/50/1041404750.db2.gz NAQDFTWFOQGAGA-GOSISDBHSA-N 0 0 321.401 4.409 50 30 DIEARN CCCCCCCCc1nnc(NC(=O)c2ccncc2)s1 ZINC000102937426 1041506167 /nfs/dbraw/zinc/50/61/67/1041506167.db2.gz ZXIOQBMJDAFSMO-UHFFFAOYSA-N 0 0 318.446 4.088 50 30 DIEARN CC(C)c1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1 ZINC000051319140 1041595452 /nfs/dbraw/zinc/59/54/52/1041595452.db2.gz HNPYMAOCCGKQAA-UHFFFAOYSA-N 0 0 317.392 4.275 50 30 DIEARN C[C@@H](c1ccccc1Cl)N(C)C(=O)Nc1cccc(C#N)c1 ZINC000047338092 1041824525 /nfs/dbraw/zinc/82/45/25/1041824525.db2.gz AMHCECWCFZWFQP-LBPRGKRZSA-N 0 0 313.788 4.437 50 30 DIEARN CC(/C=C/c1ccccc1)=N/OC(=O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000004963484 1042118837 /nfs/dbraw/zinc/11/88/37/1042118837.db2.gz QGDFTAUHQOJSKP-VWHDMZLESA-N 0 0 305.377 4.423 50 30 DIEARN C=C(C)C[C@H](C)C(=O)Nc1cnn(-c2ccccc2)c1C(F)F ZINC000585090732 1042217805 /nfs/dbraw/zinc/21/78/05/1042217805.db2.gz BGGOMMURXMMKKS-LBPRGKRZSA-N 0 0 319.355 4.351 50 30 DIEARN O=[S@@](N=C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000006173504 1042247699 /nfs/dbraw/zinc/24/76/99/1042247699.db2.gz ODJVACRWUQSBJH-QFIPXVFZSA-N 0 0 305.402 4.247 50 30 DIEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccccc1OC(F)F ZINC000254412839 1042477282 /nfs/dbraw/zinc/47/72/82/1042477282.db2.gz YLPPREOOPYBZNN-UHFFFAOYSA-N 0 0 321.283 4.032 50 30 DIEARN Cc1cc(C)c2c(c1)C(N=Nc1ccc([N+](=O)[O-])cc1)CCC2 ZINC000254852028 1042481519 /nfs/dbraw/zinc/48/15/19/1042481519.db2.gz DAYDZEWVBVWFTP-UHFFFAOYSA-N 0 0 309.369 4.364 50 30 DIEARN C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)C3=CC[C@@]21C ZINC000257357115 1042496906 /nfs/dbraw/zinc/49/69/06/1042496906.db2.gz MCBUDGHRLJAMOZ-XGLQPTFZSA-N 0 0 318.432 4.137 50 30 DIEARN CNc1ccc(/C=C\C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000035057596 1043782708 /nfs/dbraw/zinc/78/27/08/1043782708.db2.gz FJEXKZKVHVRBIQ-CLFYSBASSA-N 0 0 322.320 4.279 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccn1 ZINC000001476151 1043826229 /nfs/dbraw/zinc/82/62/29/1043826229.db2.gz LQLJKFQIQRAIOP-LJQANCHMSA-N 0 0 319.408 4.304 50 30 DIEARN C[Si](C)(C)C#Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1 ZINC000198090887 1044057401 /nfs/dbraw/zinc/05/74/01/1044057401.db2.gz RWSXITPDWHCHLC-UHFFFAOYSA-N 0 0 319.436 4.084 50 30 DIEARN CCOc1cc(/C=C2\CCc3ccccc3C2=O)ccc1OC ZINC000003322835 1044655329 /nfs/dbraw/zinc/65/53/29/1044655329.db2.gz NHHXRGSHYBQTAU-FOWTUZBSSA-N 0 0 308.377 4.306 50 30 DIEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2sccc2C)c1C ZINC000008078846 1044703167 /nfs/dbraw/zinc/70/31/67/1044703167.db2.gz GTTKWJGPDZAAQX-VOTSOKGWSA-N 0 0 317.410 4.074 50 30 DIEARN C/C(=C/C(=O)c1ccc(C)cc1)N(C)CCOc1ccccc1 ZINC000105209656 1045101220 /nfs/dbraw/zinc/10/12/20/1045101220.db2.gz PAEFYEBDXGIXNF-ICFOKQHNSA-N 0 0 309.409 4.092 50 30 DIEARN C#CCOc1ccc(/C=C/c2nc3ccccc3o2)cc1OCC ZINC000012761575 1045104165 /nfs/dbraw/zinc/10/41/65/1045104165.db2.gz PMGPVZTXSHRTMH-ZRDIBKRKSA-N 0 0 319.360 4.409 50 30 DIEARN O=C1/C(=C/c2cccc(O)c2)CCC/C1=C\c1cccc(O)c1 ZINC000013137330 1045555738 /nfs/dbraw/zinc/55/57/38/1045555738.db2.gz NMHVDYKPJBEMRG-OTYYAQKOSA-N 0 0 306.361 4.318 50 30 DIEARN O=C1c2ccc(O)c(O)c2C/C1=C\c1cccc(Cl)c1Cl ZINC000089768056 1046309719 /nfs/dbraw/zinc/30/97/19/1046309719.db2.gz ALUGNGCMUZZCSE-RMKNXTFCSA-N 0 0 321.159 4.227 50 30 DIEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1ccccc1Cl ZINC000254492573 1046384952 /nfs/dbraw/zinc/38/49/52/1046384952.db2.gz KARJEQLPXBJWSI-UQIMTBAFSA-N 0 0 301.733 4.359 50 30 DIEARN CC(=NNc1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 ZINC000263630890 1046619726 /nfs/dbraw/zinc/61/97/26/1046619726.db2.gz HQYUZSMCRGXLSK-UHFFFAOYSA-N 0 0 322.286 4.270 50 30 DIEARN Cn1c(Cl)cnc1/C=C/C(=O)c1ccc(C(C)(C)C)cc1 ZINC000253401046 1047102001 /nfs/dbraw/zinc/10/20/01/1047102001.db2.gz RQQHCKFVAFYOOM-MDZDMXLPSA-N 0 0 302.805 4.267 50 30 DIEARN COC(=O)c1ccc(/C=C\C(=O)c2ccc(C(C)C)cc2)cc1 ZINC000097992841 1047113992 /nfs/dbraw/zinc/11/39/92/1047113992.db2.gz PLBBRQCDAAXNCD-MLPAPPSSSA-N 0 0 308.377 4.493 50 30 DIEARN CC(C)c1ccc(NC(=S)NN=Cc2ccc(C#N)cc2)cc1 ZINC000254391991 1047201513 /nfs/dbraw/zinc/20/15/13/1047201513.db2.gz IPOJFBOAZVOCPU-UHFFFAOYSA-N 0 0 322.437 4.002 50 30 DIEARN CC(N=Nc1ncnc2sc3c(c21)CCCC3)c1ccccc1 ZINC000254521022 1047221485 /nfs/dbraw/zinc/22/14/85/1047221485.db2.gz LJJAHAHAFNQWBY-UHFFFAOYSA-N 0 0 322.437 4.406 50 30 DIEARN Cc1ccc(N2CCN(N=Cc3ccc(C(C)C)cc3)CC2)cc1 ZINC000254606762 1047228184 /nfs/dbraw/zinc/22/81/84/1047228184.db2.gz OSGGFVLPUQHMEH-UHFFFAOYSA-N 0 0 321.468 4.275 50 30 DIEARN Cn1c2ccccc2nc1NN=Cc1ccccc1C(F)(F)F ZINC000254656329 1047229280 /nfs/dbraw/zinc/22/92/80/1047229280.db2.gz XNMQTZJTPHWTPX-UHFFFAOYSA-N 0 0 318.302 4.038 50 30 DIEARN CC(C)c1ccc(-c2nn(-c3ccccc3)cc2C=NO)cc1 ZINC000254712428 1047233934 /nfs/dbraw/zinc/23/39/34/1047233934.db2.gz DJPUVJUSHIKBRZ-UHFFFAOYSA-N 0 0 305.381 4.471 50 30 DIEARN Cc1sc2ncnc(N=NCc3c[nH]c4ccccc34)c2c1C ZINC000254708159 1047234630 /nfs/dbraw/zinc/23/46/30/1047234630.db2.gz YBFZARVNFXWTPB-UHFFFAOYSA-N 0 0 321.409 4.235 50 30 DIEARN Oc1cccc(C=NN=C(c2ccccc2)c2ccccc2)c1 ZINC000254737684 1047235946 /nfs/dbraw/zinc/23/59/46/1047235946.db2.gz VUSWALHBKFQEFI-UHFFFAOYSA-N 0 0 300.361 4.264 50 30 DIEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1O ZINC000254748715 1047238908 /nfs/dbraw/zinc/23/89/08/1047238908.db2.gz FYZPAFJLBLEDNV-UHFFFAOYSA-N 0 0 321.336 4.290 50 30 DIEARN O=[N+]([O-])c1cccc(C=NNc2ccccc2C(F)(F)F)c1 ZINC000254765252 1047242797 /nfs/dbraw/zinc/24/27/97/1047242797.db2.gz JCUYHRXHBBDELY-UHFFFAOYSA-N 0 0 309.247 4.060 50 30 DIEARN Cc1c(Cl)cccc1N=C1SCCN1C(=O)C1CCCC1 ZINC000254761411 1047243134 /nfs/dbraw/zinc/24/31/34/1047243134.db2.gz BGEGSSBLDGKWAG-UHFFFAOYSA-N 0 0 322.861 4.402 50 30 DIEARN COc1ccc(C(=O)/C=C\c2ccccc2Cl)cc1OC ZINC000033420381 1047247081 /nfs/dbraw/zinc/24/70/81/1047247081.db2.gz MWDJSQKNDLOBLB-CLFYSBASSA-N 0 0 302.757 4.253 50 30 DIEARN CC(C)Oc1cccc(/C=C/C(=O)c2ccnc(Cl)c2)c1 ZINC000095468050 1047398650 /nfs/dbraw/zinc/39/86/50/1047398650.db2.gz QTUQGNFCJAANMR-VOTSOKGWSA-N 0 0 301.773 4.418 50 30 DIEARN CCc1cnccc1C(=O)/C=C\c1ccc(Br)cc1 ZINC000098053268 1048101834 /nfs/dbraw/zinc/10/18/34/1048101834.db2.gz JQSOCWQFZUIJJM-YVMONPNESA-N 0 0 316.198 4.303 50 30 DIEARN C=CCc1cccc2cc(-c3nc4cc(C)ccc4[nH]3)c(=O)oc21 ZINC000006917827 1048502747 /nfs/dbraw/zinc/50/27/47/1048502747.db2.gz KIILDGQASOFPOY-UHFFFAOYSA-N 0 0 316.360 4.373 50 30 DIEARN C/C(C=NNC(=S)Nc1ccccc1F)=C/c1ccccc1 ZINC000254290422 1049592027 /nfs/dbraw/zinc/59/20/27/1049592027.db2.gz MFMBYAIWNLTBQE-IPVBNDNJSA-N 0 0 313.401 4.201 50 30 DIEARN C(=NN=c1[nH]c2ccccc2s1)c1ccc2ncccc2c1 ZINC000254518628 1049784614 /nfs/dbraw/zinc/78/46/14/1049784614.db2.gz GNOVHEVSKGZIBX-UHFFFAOYSA-N 0 0 304.378 4.291 50 30 DIEARN Cc1c(C=Nc2ccc3c(c2)OCCO3)c2ccccc2n1C ZINC000254742792 1049917670 /nfs/dbraw/zinc/91/76/70/1049917670.db2.gz UJMPLIOHJCZUGH-UHFFFAOYSA-N 0 0 306.365 4.009 50 30 DIEARN O=C(/C=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccco1 ZINC000033413980 1052762876 /nfs/dbraw/zinc/76/28/76/1052762876.db2.gz AREUQTRSZVPEPH-VURMDHGXSA-N 0 0 309.277 4.344 50 30 DIEARN C[C@H]1CCc2c(C#N)c(NC(=O)Oc3ccccc3)sc2C1 ZINC000000177410 1056323142 /nfs/dbraw/zinc/32/31/42/1056323142.db2.gz ZIWPIMIGBXIYRO-NSHDSACASA-N 0 0 312.394 4.355 50 30 DIEARN N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCC2 ZINC000000180751 1056323274 /nfs/dbraw/zinc/32/32/74/1056323274.db2.gz WLLVXRMZPPBWPG-UHFFFAOYSA-N 0 0 302.424 4.202 50 30 DIEARN N#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2 ZINC000000211839 1056326598 /nfs/dbraw/zinc/32/65/98/1056326598.db2.gz QOPVYSMMZFNIDS-ZHACJKMWSA-N 0 0 308.406 4.150 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@]21CO1 ZINC000253532705 1056326961 /nfs/dbraw/zinc/32/69/61/1056326961.db2.gz LKDLANDMNIFZOI-JUSAMEGKSA-N 0 0 302.458 4.079 50 30 DIEARN CC[C@H](C)c1ccccc1OCC(=O)Nc1cccc(C#N)c1 ZINC000000359089 1056341484 /nfs/dbraw/zinc/34/14/84/1056341484.db2.gz LVLQXRHYXHXEFC-AWEZNQCLSA-N 0 0 308.381 4.089 50 30 DIEARN COC(=O)c1ccc(/C=C/C(=O)c2cccc(Cl)c2)cc1 ZINC000013137533 1056557207 /nfs/dbraw/zinc/55/72/07/1056557207.db2.gz ODNZUGRWCUVYKF-JXMROGBWSA-N 0 0 300.741 4.023 50 30 DIEARN CC(=NN=c1sc2ccccc2n1C)c1cc2ccccc2o1 ZINC000606347235 1057613167 /nfs/dbraw/zinc/61/31/67/1057613167.db2.gz ZKNKYVMEZZFJBE-UHFFFAOYSA-N 0 0 321.405 4.311 50 30 DIEARN COc1ccc(Sc2cc(C(F)(F)F)cnc2C#N)cc1 ZINC000095829755 185384143 /nfs/dbraw/zinc/38/41/43/185384143.db2.gz XAEOXLAHHDLNPE-UHFFFAOYSA-N 0 0 310.300 4.132 50 30 DIEARN COc1ccc2cc(/C=C\C(=O)c3ccc(O)cc3)ccc2c1 ZINC000096766242 185386570 /nfs/dbraw/zinc/38/65/70/185386570.db2.gz OEBHADSBMKPHLU-JYOAFUTRSA-N 0 0 304.345 4.450 50 30 DIEARN O=C1/C(=C/c2cccc(O)c2)CCC/C1=C/c1cccc(O)c1 ZINC000096766384 185386699 /nfs/dbraw/zinc/38/66/99/185386699.db2.gz NMHVDYKPJBEMRG-VRNBXGKJSA-N 0 0 306.361 4.318 50 30 DIEARN COc1cc(/C=C\C(=O)c2ccc(Cl)s2)cc(OC)c1O ZINC000096766569 185386723 /nfs/dbraw/zinc/38/67/23/185386723.db2.gz CSRPVUUISQIDMM-ARJAWSKDSA-N 0 0 324.785 4.020 50 30 DIEARN O=C1c2ccccc2OC/C1=C/c1ccc(N2CCCCC2)cc1 ZINC000096767447 185386837 /nfs/dbraw/zinc/38/68/37/185386837.db2.gz USDNRPZRUNEHGU-VKAVYKQESA-N 0 0 319.404 4.336 50 30 DIEARN COc1cc(C(=O)/C=C\c2ccc3ccccc3c2)ccc1O ZINC000096792769 185388385 /nfs/dbraw/zinc/38/83/85/185388385.db2.gz OAGVNDJNFSRJHP-YFHOEESVSA-N 0 0 304.345 4.450 50 30 DIEARN O=C(/C=C\c1cccc(Br)c1)c1cccc(O)c1 ZINC000096792708 185388586 /nfs/dbraw/zinc/38/85/86/185388586.db2.gz WFTJGIHTMBIWPB-FPLPWBNLSA-N 0 0 303.155 4.051 50 30 DIEARN Cc1nnc([C@@H](C)Nc2cccc(Oc3ccc(C#N)cc3)c2)o1 ZINC000079030674 185147460 /nfs/dbraw/zinc/14/74/60/185147460.db2.gz RVRSPEFKBJDJGE-GFCCVEGCSA-N 0 0 320.352 4.215 50 30 DIEARN O=C(/C=C\c1cnn(-c2ccccc2)c1)c1ccccc1Cl ZINC000096891310 185390507 /nfs/dbraw/zinc/39/05/07/185390507.db2.gz ZXYLEGSWCXEHRF-KHPPLWFESA-N 0 0 308.768 4.422 50 30 DIEARN COc1cc(/C=C\C(=O)c2ccc(C)o2)cc(Cl)c1OC ZINC000096920983 185391865 /nfs/dbraw/zinc/39/18/65/185391865.db2.gz HWZNRXSPGZDLET-WAYWQWQTSA-N 0 0 306.745 4.155 50 30 DIEARN CC[C@@H]1c2ccsc2CCN1C(=O)/C=C\c1ccccc1C#N ZINC000096930893 185392529 /nfs/dbraw/zinc/39/25/29/185392529.db2.gz CQEAIPWGOHUEFR-ZPUOCTKUSA-N 0 0 322.433 4.169 50 30 DIEARN O=C(/C=C\c1cccc(Br)c1)c1ccc(O)cc1 ZINC000090712919 185311066 /nfs/dbraw/zinc/31/10/66/185311066.db2.gz UKVXNYBDWNLOLW-WTKPLQERSA-N 0 0 303.155 4.051 50 30 DIEARN C#CCSc1nc2ccccc2n1C(=O)/C=C/c1cccs1 ZINC000004247421 190619296 /nfs/dbraw/zinc/61/92/96/190619296.db2.gz KRINILDZIUIEPS-MDZDMXLPSA-N 0 0 324.430 4.177 50 30 DIEARN CCc1sc(NC(=O)CC#N)nc1-c1ccc(C(C)C)cc1 ZINC000072333499 191125267 /nfs/dbraw/zinc/12/52/67/191125267.db2.gz DBRUYTBZJKQAJJ-UHFFFAOYSA-N 0 0 313.426 4.348 50 30 DIEARN Cc1ccc(/N=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000000062176 180680558 /nfs/dbraw/zinc/68/05/58/180680558.db2.gz SDRLDWCDHVJWEX-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN Cc1ccc(NC(=S)N/N=C/c2ccc3ccccc3c2)cc1 ZINC000000046448 180676822 /nfs/dbraw/zinc/67/68/22/180676822.db2.gz HABBMCVSTDTDQP-DEDYPNTBSA-N 0 0 319.433 4.469 50 30 DIEARN C=C(C)[C@H]1CCC(C)=C1COC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000083537 180687177 /nfs/dbraw/zinc/68/71/77/180687177.db2.gz KZPUDQPBYBIZAM-OAHLLOKOSA-N 0 0 301.342 4.054 50 30 DIEARN COc1ccc([N+](=O)[O-])cc1/N=C/c1c(C)[nH]c2ccccc12 ZINC000000096428 180691019 /nfs/dbraw/zinc/69/10/19/180691019.db2.gz BWRLFSKVSJLQTF-VCHYOVAHSA-N 0 0 309.325 4.144 50 30 DIEARN Cn1nc(C(F)(F)F)c(-c2ccccc2)c1/N=C/c1ccc[nH]1 ZINC000000110579 180696337 /nfs/dbraw/zinc/69/63/37/180696337.db2.gz IUSZJHZTHPIXBB-UFFVCSGVSA-N 0 0 318.302 4.185 50 30 DIEARN N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000000143176 180706334 /nfs/dbraw/zinc/70/63/34/180706334.db2.gz KGKZZAYYUXMQJC-KRWDZBQOSA-N 0 0 308.768 4.360 50 30 DIEARN N#Cc1c(N)c(C#N)c(-c2cccs2)cc1-c1cccs1 ZINC000000164274 180712330 /nfs/dbraw/zinc/71/23/30/180712330.db2.gz PLTVULDXHIOXLK-UHFFFAOYSA-N 0 0 307.403 4.469 50 30 DIEARN COc1ccc2cc(C#N)c(Nc3ccc(C)c(F)c3)nc2c1 ZINC000000269853 180743633 /nfs/dbraw/zinc/74/36/33/180743633.db2.gz VRUUUKKUKWFIHJ-UHFFFAOYSA-N 0 0 307.328 4.306 50 30 DIEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(F)c3)sc2C1 ZINC000000433944 180789774 /nfs/dbraw/zinc/78/97/74/180789774.db2.gz QQEMUKLTFNYUJQ-JTQLQIEISA-N 0 0 314.385 4.136 50 30 DIEARN C=CCn1c(-c2ccccc2Cl)nc2nc3ccccc3nc21 ZINC000000546732 180818951 /nfs/dbraw/zinc/81/89/51/180818951.db2.gz ZKSOSIDRFYKOKH-UHFFFAOYSA-N 0 0 320.783 4.486 50 30 DIEARN C=C(C)COc1ccc2c(CC)cc(=O)oc2c1OCC(=C)C ZINC000000615054 180829355 /nfs/dbraw/zinc/82/93/55/180829355.db2.gz SGVFHMYJBCDFGI-UHFFFAOYSA-N 0 0 314.381 4.265 50 30 biogenic DIEARN N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2 ZINC000000614360 180829677 /nfs/dbraw/zinc/82/96/77/180829677.db2.gz GPDUTYLELGTSPG-UHFFFAOYSA-N 0 0 309.438 4.300 50 30 DIEARN CCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N ZINC000001053859 180843560 /nfs/dbraw/zinc/84/35/60/180843560.db2.gz XZMKDJHRXVZVHQ-UHFFFAOYSA-N 0 0 314.410 4.342 50 30 DIEARN Cc1ccc2c(c1)/C(=N/OC(=O)c1cccs1)CCS2 ZINC000001396247 180860920 /nfs/dbraw/zinc/86/09/20/180860920.db2.gz XAKNTWNVLUDEKM-FOWTUZBSSA-N 0 0 303.408 4.113 50 30 DIEARN O=C(O/N=C1\CCCc2c3ccccc3[nH]c21)C1CCCCC1 ZINC000001402251 180861835 /nfs/dbraw/zinc/86/18/35/180861835.db2.gz RUSOMAPXZXCCGO-HEHNFIMWSA-N 0 0 310.397 4.332 50 30 DIEARN COc1cccc(NC=C2CCc3c4ccccc4[nH]c3C2=O)c1 ZINC000001402247 180862072 /nfs/dbraw/zinc/86/20/72/180862072.db2.gz JISDLYPVHKQGBS-OUKQBFOZSA-N 0 0 318.376 4.301 50 30 DIEARN N#Cc1cnn2ccc(-c3ccc(C4CCCCC4)cc3)nc12 ZINC000001384400 180857879 /nfs/dbraw/zinc/85/78/79/180857879.db2.gz KWEGKDWELIJPSJ-UHFFFAOYSA-N 0 0 302.381 4.316 50 30 DIEARN C=CCNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CC ZINC000002173875 180914009 /nfs/dbraw/zinc/91/40/09/180914009.db2.gz WIVHZNLBKHXJDX-FEPOWZLPSA-N 0 0 317.432 4.222 50 30 DIEARN N#Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 ZINC000002629830 180940948 /nfs/dbraw/zinc/94/09/48/180940948.db2.gz INAHZUGWSLBMDP-RMKNXTFCSA-N 0 0 316.282 4.229 50 30 DIEARN CCCOc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 ZINC000002865647 180964805 /nfs/dbraw/zinc/96/48/05/180964805.db2.gz OGIGHLGEKRJQAU-UHFFFAOYSA-N 0 0 323.352 4.207 50 30 DIEARN CSc1ccc(NC(=O)c2ccccc2Cl)cc1C#N ZINC000003104717 180981507 /nfs/dbraw/zinc/98/15/07/180981507.db2.gz HIZDXMBUXWWXPH-UHFFFAOYSA-N 0 0 302.786 4.186 50 30 DIEARN C=CCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000003287394 181000835 /nfs/dbraw/zinc/00/08/35/181000835.db2.gz NPZNNWYGIDTRFJ-MHWRWJLKSA-N 0 0 311.768 4.398 50 30 DIEARN C[C@@H](C#N)OC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000003419524 181017536 /nfs/dbraw/zinc/01/75/36/181017536.db2.gz FIKCCKKMWRJEHQ-NSHDSACASA-N 0 0 319.282 4.441 50 30 DIEARN N#Cc1oc2ccccc2c1NC(=O)CSc1ccccc1 ZINC000003527765 181030491 /nfs/dbraw/zinc/03/04/91/181030491.db2.gz PDEFIQNTUGEYPQ-UHFFFAOYSA-N 0 0 308.362 4.035 50 30 DIEARN CCCCOC(=O)c1ccc(OCc2ccc(C#N)cc2)cc1 ZINC000003457040 181022852 /nfs/dbraw/zinc/02/28/52/181022852.db2.gz LYDZXHNUPNNTCT-UHFFFAOYSA-N 0 0 309.365 4.094 50 30 DIEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1 ZINC000003506335 181027707 /nfs/dbraw/zinc/02/77/07/181027707.db2.gz AJSNYLFMBPZMJC-UHFFFAOYSA-N 0 0 319.114 4.021 50 30 DIEARN C#CCOc1ccc2c(c1)c(C(C)=O)c(C)n2-c1ccc(C)cc1 ZINC000003772579 181045435 /nfs/dbraw/zinc/04/54/35/181045435.db2.gz SAMBHEHPFJUSFB-UHFFFAOYSA-N 0 0 317.388 4.462 50 30 DIEARN CC1(C)CC(/C=C/c2ccccn2)=Cc2c(C#N)c(N)sc21 ZINC000003886370 181052765 /nfs/dbraw/zinc/05/27/65/181052765.db2.gz INXFLWRKBBYRGX-VOTSOKGWSA-N 0 0 307.422 4.375 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccccc2)nc2c(C)cccc12 ZINC000003898792 181054315 /nfs/dbraw/zinc/05/43/15/181054315.db2.gz RYMXGOVWMHWSSB-UHFFFAOYSA-N 0 0 302.377 4.126 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccccc2)c2c(O)cccc12 ZINC000004026219 181063276 /nfs/dbraw/zinc/06/32/76/181063276.db2.gz BOMMWKHNOCMZMH-ZRDIBKRKSA-N 0 0 304.345 4.450 50 30 biogenic DIEARN Fc1ccc(-c2n[nH]cc2C=NNc2ccc(Cl)cc2)cc1 ZINC000004003088 181061584 /nfs/dbraw/zinc/06/15/84/181061584.db2.gz OCLOICWKRLPGNF-DJKKODMXSA-N 0 0 314.751 4.315 50 30 DIEARN COc1ccc2ccccc2c1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000004017998 181063133 /nfs/dbraw/zinc/06/31/33/181063133.db2.gz YPVAHSSAKKJCFI-XDHOZWIPSA-N 0 0 321.336 4.203 50 30 DIEARN C[C@@H]1CCc2sc(NC(=O)c3ccc(F)cc3)c(C#N)c2C1 ZINC000004070052 181068786 /nfs/dbraw/zinc/06/87/86/181068786.db2.gz URBJUIPMXGHKFK-SNVBAGLBSA-N 0 0 314.385 4.136 50 30 DIEARN CC(C)c1ccc(/C=C2/C(=O)C(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000004150997 181079066 /nfs/dbraw/zinc/07/90/66/181079066.db2.gz DJMUMRQHFGYEHW-CXUHLZMHSA-N 0 0 321.332 4.024 50 30 DIEARN N#Cc1c(NC=CC(=O)c2ccccc2)sc2c1CCCC2 ZINC000004167399 181080707 /nfs/dbraw/zinc/08/07/07/181080707.db2.gz CTSHCOPXMIVHSC-ZHACJKMWSA-N 0 0 308.406 4.307 50 30 DIEARN N#CC(=NNc1cccc(Cl)c1)c1nc2ccccc2s1 ZINC000004194552 181083656 /nfs/dbraw/zinc/08/36/56/181083656.db2.gz SMSORCAUGUQOCQ-DEDYPNTBSA-N 0 0 312.785 4.289 50 30 DIEARN C=CCOc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000004190920 181084138 /nfs/dbraw/zinc/08/41/38/181084138.db2.gz ZAXKYKSTWMJSNW-LDADJPATSA-N 0 0 309.394 4.307 50 30 DIEARN CCOc1ccc(-n2c3ccccc3nc2SCC#N)cc1 ZINC000004253656 181088646 /nfs/dbraw/zinc/08/86/46/181088646.db2.gz HHKUACPELNBGHO-UHFFFAOYSA-N 0 0 309.394 4.040 50 30 DIEARN O=C(O/N=C1/CCCc2occc21)c1ccc(Cl)cc1Cl ZINC000004366270 181102373 /nfs/dbraw/zinc/10/23/73/181102373.db2.gz BWSJXFPGAQJCJD-AQTBWJFISA-N 0 0 324.163 4.484 50 30 DIEARN CCCCNC(=O)O/N=C(\C)c1ccc2cc(OC)ccc2c1 ZINC000004390310 181106512 /nfs/dbraw/zinc/10/65/12/181106512.db2.gz GPAZSKKKNXDBTG-DEDYPNTBSA-N 0 0 314.385 4.099 50 30 DIEARN O=C(/C=C/c1ccc(Br)cc1)c1ccc(F)cc1 ZINC000004458685 181110778 /nfs/dbraw/zinc/11/07/78/181110778.db2.gz FAPZWXLSPXMLJB-XCVCLJGOSA-N 0 0 305.146 4.484 50 30 DIEARN C=CCn1c2ccccc2nc1SCc1ccc(C#N)cc1 ZINC000004492842 181114657 /nfs/dbraw/zinc/11/46/57/181114657.db2.gz PEBXNXXXONFPGC-UHFFFAOYSA-N 0 0 305.406 4.386 50 30 DIEARN C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(O)cc1 ZINC000004567482 181125447 /nfs/dbraw/zinc/12/54/47/181125447.db2.gz YURUQTAGDWBNTK-HNENSFHCSA-N 0 0 308.406 4.341 50 30 DIEARN COc1ccc(C(C)=NNc2ccc(Br)cc2)cc1 ZINC000004576121 181126074 /nfs/dbraw/zinc/12/60/74/181126074.db2.gz RLKGWJJJAFFFHK-GZTJUZNOSA-N 0 0 319.202 4.294 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000004582772 181126713 /nfs/dbraw/zinc/12/67/13/181126713.db2.gz RIAYIRFYWCEXLV-UXBLZVDNSA-N 0 0 302.757 4.253 50 30 DIEARN COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1OC ZINC000004582773 181126846 /nfs/dbraw/zinc/12/68/46/181126846.db2.gz IKWVCXXTVVJGAS-DHZHZOJOSA-N 0 0 302.757 4.253 50 30 DIEARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)ON=C1CCCCC1 ZINC000004583063 181127409 /nfs/dbraw/zinc/12/74/09/181127409.db2.gz XNRAHXBRJVVLKU-UHFFFAOYSA-N 0 0 311.725 4.117 50 30 DIEARN CC(N=Nc1nc(-c2ccccc2)cs1)c1ccc(O)cc1 ZINC000004589668 181128102 /nfs/dbraw/zinc/12/81/02/181128102.db2.gz GZNKGDUYCXZWJA-XDHOZWIPSA-N 0 0 309.394 4.352 50 30 DIEARN Cc1nc(N=NCc2cccc(F)c2)cc(-c2ccccc2)n1 ZINC000004595557 181128646 /nfs/dbraw/zinc/12/86/46/181128646.db2.gz URSMOXNJOLBUMR-UDWIEESQSA-N 0 0 306.344 4.037 50 30 DIEARN O=[N+]([O-])c1ccccc1N=NCc1cccc(Cl)c1Cl ZINC000004656620 181132991 /nfs/dbraw/zinc/13/29/91/181132991.db2.gz YMLBWRRWZMMPBR-LZYBPNLTSA-N 0 0 310.140 4.348 50 30 DIEARN Clc1ccc(CN=Nc2nncc3ccccc32)c(Cl)c1 ZINC000004615102 181129955 /nfs/dbraw/zinc/12/99/55/181129955.db2.gz VNTSBKNOFQXOGW-DJKKODMXSA-N 0 0 317.179 4.383 50 30 DIEARN C[S@@](=O)c1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000004641679 181131535 /nfs/dbraw/zinc/13/15/35/181131535.db2.gz WNCLZJZWLGYQRG-QFIPXVFZSA-N 0 0 324.430 4.086 50 30 DIEARN C[C@@H]1CC(C)(C)N2C(=O)C(=NNc3ccccc3)c3cccc1c32 ZINC000004680831 181135809 /nfs/dbraw/zinc/13/58/09/181135809.db2.gz MUQYGKLGRFMHJM-OVEYAIEOSA-N 0 0 319.408 4.135 50 30 DIEARN C[C@H]1CC(C)(C)N2C(=O)C(=NNc3ccccc3)c3cccc1c32 ZINC000004680832 181136225 /nfs/dbraw/zinc/13/62/25/181136225.db2.gz MUQYGKLGRFMHJM-OLDCTRRGSA-N 0 0 319.408 4.135 50 30 DIEARN CSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000004695676 181137671 /nfs/dbraw/zinc/13/76/71/181137671.db2.gz PKOXXAICRGKARL-LFYBBSHMSA-N 0 0 311.406 4.263 50 30 aggregator DIEARN O=C1/C(=C/c2ccc(F)cc2)COC/C1=C\c1ccc(F)cc1 ZINC000004709870 181140214 /nfs/dbraw/zinc/14/02/14/181140214.db2.gz WKMOLEZJQBCNIK-KAVGSWPWSA-N 0 0 312.315 4.031 50 30 DIEARN Fc1ccc(C#Cc2cncc(C#Cc3ccc(F)cc3)c2)cc1 ZINC000004708306 181140276 /nfs/dbraw/zinc/14/02/76/181140276.db2.gz GNLMFJLNNOSGDB-UHFFFAOYSA-N 0 0 315.322 4.159 50 30 DIEARN COc1cc(C#N)cc(Cl)c1OC(=O)c1ccccc1Cl ZINC000004808088 181153598 /nfs/dbraw/zinc/15/35/98/181153598.db2.gz IFSGGURAYXEDIQ-UHFFFAOYSA-N 0 0 322.147 4.093 50 30 DIEARN N#Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000004823849 181157243 /nfs/dbraw/zinc/15/72/43/181157243.db2.gz ABTWVDIALOFNDJ-UHFFFAOYSA-N 0 0 308.215 4.278 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(C)o2)ccc1OC(F)F ZINC000004834066 181159612 /nfs/dbraw/zinc/15/96/12/181159612.db2.gz YYOIGLFBFKEDGX-GQCTYLIASA-N 0 0 308.280 4.094 50 30 DIEARN CC(C)c1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004912485 181172118 /nfs/dbraw/zinc/17/21/18/181172118.db2.gz LQFCKKANRMBDLN-OAHLLOKOSA-N 0 0 311.425 4.057 50 30 DIEARN COc1ccc(/N=C/c2c(O)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000004947820 181178200 /nfs/dbraw/zinc/17/82/00/181178200.db2.gz PNPBEISDYXVPEH-YBFXNURJSA-N 0 0 322.320 4.213 50 30 DIEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(Cl)c1 ZINC000004953816 181179066 /nfs/dbraw/zinc/17/90/66/181179066.db2.gz ZSZXWTXSEJYQAP-GXDHUFHOSA-N 0 0 314.797 4.232 50 30 DIEARN CCc1cc2c(ncnc2N=NCc2c[nH]c3ccccc23)s1 ZINC000004976485 181183156 /nfs/dbraw/zinc/18/31/56/181183156.db2.gz SOBSJRRJGBKAFX-ZVBGSRNCSA-N 0 0 321.409 4.181 50 30 DIEARN C=CCNC(=S)N=NCc1c(Cl)ccc(Cl)c1Cl ZINC000005009683 181189845 /nfs/dbraw/zinc/18/98/45/181189845.db2.gz QKHYANPVFUPYAU-SOFYXZRVSA-N 0 0 322.648 4.042 50 30 DIEARN C=CCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S ZINC000005006048 181188841 /nfs/dbraw/zinc/18/88/41/181188841.db2.gz RKPURFGATCYBHR-RVDMUPIBSA-N 0 0 311.431 4.227 50 30 DIEARN C=CCNC(=O)c1cc(-c2cc(Cl)ccc2Cl)oc1C ZINC000005033247 181193632 /nfs/dbraw/zinc/19/36/32/181193632.db2.gz ZVKVSCRWEADPKE-UHFFFAOYSA-N 0 0 310.180 4.478 50 30 DIEARN C=CCc1cccc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000005022750 181191890 /nfs/dbraw/zinc/19/18/90/181191890.db2.gz SUUNNFSRBQKOBQ-WOJGMQOQSA-N 0 0 309.394 4.176 50 30 DIEARN C(=N/N=C1/C[C@@H](c2ccccc2)N=N1)\c1c[nH]c2ccccc12 ZINC000005024421 181192475 /nfs/dbraw/zinc/19/24/75/181192475.db2.gz DXAAIJKDMGDTIX-HXPWWBQOSA-N 0 0 301.353 4.498 50 30 DIEARN C=CCOc1ccc(/C=C/C(=O)c2cccs2)cc1OC ZINC000005059665 181198631 /nfs/dbraw/zinc/19/86/31/181198631.db2.gz ZJVNRGJFEYCFLR-SOFGYWHQSA-N 0 0 300.379 4.218 50 30 DIEARN C=CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005069292 181200768 /nfs/dbraw/zinc/20/07/68/181200768.db2.gz ZNHDWQOXNUCXEJ-DHZHZOJOSA-N 0 0 309.321 4.056 50 30 DIEARN O=C1c2ccccc2C/C1=C\c1ccc(Br)cc1F ZINC000005128884 181207139 /nfs/dbraw/zinc/20/71/39/181207139.db2.gz DLEXWDYDYKEODS-XYOKQWHBSA-N 0 0 317.157 4.411 50 30 DIEARN C/C(=N\Nc1ccccc1)c1cc2cc(Cl)ccc2oc1=O ZINC000005171546 181213362 /nfs/dbraw/zinc/21/33/62/181213362.db2.gz FDVQSBCXVRMDEU-YBFXNURJSA-N 0 0 312.756 4.283 50 30 DIEARN CC(C)=CCOc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O ZINC000005177631 181213826 /nfs/dbraw/zinc/21/38/26/181213826.db2.gz LITMDAFYPWJXNN-WQRHYEAKSA-N 0 0 307.349 4.043 50 30 DIEARN Cc1ccc(F)cc1C(=O)Nc1ccccc1SCCC#N ZINC000078568679 191887491 /nfs/dbraw/zinc/88/74/91/191887491.db2.gz VDWHPDSHYYVXQR-UHFFFAOYSA-N 0 0 314.385 4.392 50 30 DIEARN CC(=O)Nc1ccc(N=C2C=C(C(C)C)C(=O)C(C(C)C)=C2)cc1 ZINC000005188230 181215202 /nfs/dbraw/zinc/21/52/02/181215202.db2.gz KKSQYMCQKCQLGN-UHFFFAOYSA-N 0 0 324.424 4.465 50 30 DIEARN Cc1ccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)cc1 ZINC000005376737 181236524 /nfs/dbraw/zinc/23/65/24/181236524.db2.gz HCPCIRNFKBCMNK-XEXQVEHGSA-N 0 0 310.378 4.036 50 30 DIEARN Clc1ccc(CN=Nc2ncnc3ccccc32)cc1Cl ZINC000005280411 181225744 /nfs/dbraw/zinc/22/57/44/181225744.db2.gz QBSKJAJKLCDFAG-DNTJNYDQSA-N 0 0 317.179 4.383 50 30 DIEARN Oc1ccc(Br)cc1/C=N/c1cc(F)ccc1F ZINC000005287438 181226217 /nfs/dbraw/zinc/22/62/17/181226217.db2.gz NYGZHXIFHDGETP-REZTVBANSA-N 0 0 312.113 4.184 50 30 DIEARN Cc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000005335605 181230882 /nfs/dbraw/zinc/23/08/82/181230882.db2.gz TWZKHMLZYZJZFW-MDWZMJQESA-N 0 0 305.377 4.018 50 30 DIEARN COc1cccc(/C(=N/O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1 ZINC000005527402 181253979 /nfs/dbraw/zinc/25/39/79/181253979.db2.gz DRMZBSXFRAHMSU-JRXJTDCISA-N 0 0 301.773 4.331 50 30 DIEARN CC[C@@H](C)Nc1nc(SC)nc(-c2ccc(C)cc2)c1C#N ZINC000005607400 181262817 /nfs/dbraw/zinc/26/28/17/181262817.db2.gz BKSLXEAJHPRJSK-GFCCVEGCSA-N 0 0 312.442 4.256 50 30 DIEARN O=C1N/C(=N/c2ccc(Cl)cc2)S/C1=C/c1ccccc1 ZINC000005610646 181263435 /nfs/dbraw/zinc/26/34/35/181263435.db2.gz SIEULPBXBDVBDD-GXDHUFHOSA-N 0 0 314.797 4.232 50 30 DIEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1ccsc1 ZINC000005636924 181266605 /nfs/dbraw/zinc/26/66/05/181266605.db2.gz OELUEBCHBRVAQY-GHXNOFRVSA-N 0 0 320.826 4.293 50 30 DIEARN C[C@@H](C#N)Sc1nnc(-c2ccco2)n1C1CCCCC1 ZINC000005866732 181291175 /nfs/dbraw/zinc/29/11/75/181291175.db2.gz IDEBFVSBQJZSSA-NSHDSACASA-N 0 0 302.403 4.047 50 30 DIEARN CCCCC(Nc1ccc(N)cc1)=C1C(=O)CC(C)(C)CC1=O ZINC000006016305 181306425 /nfs/dbraw/zinc/30/64/25/181306425.db2.gz IVHANIHDECEYPN-UHFFFAOYSA-N 0 0 314.429 4.083 50 30 DIEARN Cc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1 ZINC000006487051 181345131 /nfs/dbraw/zinc/34/51/31/181345131.db2.gz PYCXKKFMBJQUCK-UHFFFAOYSA-N 0 0 301.459 4.240 50 30 DIEARN CCn1nc(C)c(/C=C/C(=O)c2cccc(OC(F)F)c2)c1C ZINC000006490001 181344752 /nfs/dbraw/zinc/34/47/52/181344752.db2.gz XMQRUZUHAPEWGS-CMDGGOBGSA-N 0 0 320.339 4.017 50 30 DIEARN Cc1ccccc1CC(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000006741196 181380801 /nfs/dbraw/zinc/38/08/01/181380801.db2.gz POINCYAOQZUURQ-UHFFFAOYSA-N 0 0 307.349 4.241 50 30 DIEARN N#CCCSc1nnc(-c2ccccc2F)n1-c1ccccc1 ZINC000006830944 181396782 /nfs/dbraw/zinc/39/67/82/181396782.db2.gz OUHLZHROSWOBJN-UHFFFAOYSA-N 0 0 324.384 4.079 50 30 DIEARN C=CCOc1ccccc1NC(=O)Cc1ccc(Cl)cc1 ZINC000009815528 181641258 /nfs/dbraw/zinc/64/12/58/181641258.db2.gz KFJMUBKIDZEGDJ-UHFFFAOYSA-N 0 0 301.773 4.086 50 30 DIEARN COc1cc(C)c(CSCc2ccc(C#N)cc2)cc1OC ZINC000009882226 181645388 /nfs/dbraw/zinc/64/53/88/181645388.db2.gz IJZMKJNRBRKLLT-UHFFFAOYSA-N 0 0 313.422 4.317 50 30 DIEARN CC(C)Sc1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000010253331 181662365 /nfs/dbraw/zinc/66/23/65/181662365.db2.gz ZLZROSVFSCJRFO-UHFFFAOYSA-N 0 0 302.424 4.373 50 30 DIEARN CCC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1 ZINC000012561924 181777329 /nfs/dbraw/zinc/77/73/29/181777329.db2.gz DVNHYFMSDOLFOI-VBKFSLOCSA-N 0 0 309.390 4.260 50 30 DIEARN CC(=O)C(=Cc1cc(C)n(-c2ccccc2Cl)c1C)C(C)=O ZINC000012618588 181783501 /nfs/dbraw/zinc/78/35/01/181783501.db2.gz HOIQWAZQYPJVCW-UHFFFAOYSA-N 0 0 315.800 4.309 50 30 DIEARN C=C(C)COc1ccc(-c2cc3cc(OC)ccc3oc2=O)cc1 ZINC000012900239 181808764 /nfs/dbraw/zinc/80/87/64/181808764.db2.gz YGLXQTWBAKELGO-UHFFFAOYSA-N 0 0 322.360 4.424 50 30 biogenic DIEARN CCCN1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1 ZINC000013119793 181829801 /nfs/dbraw/zinc/82/98/01/181829801.db2.gz XIPLLUYGFSZHEW-VKFLULKFSA-N 0 0 323.421 4.096 50 30 DIEARN COc1ccc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc1 ZINC000013113774 181829344 /nfs/dbraw/zinc/82/93/44/181829344.db2.gz TYOIURGWQCLWEW-PXELCPQFSA-N 0 0 312.287 4.206 50 30 DIEARN O=C(/C=C/c1ccc(F)c(Br)c1)c1ccccc1 ZINC000013141571 181833626 /nfs/dbraw/zinc/83/36/26/181833626.db2.gz SFXKGUKZGCHWCR-VQHVLOKHSA-N 0 0 305.146 4.484 50 30 DIEARN Cc1ccccc1/N=C1\c2cccnc2-c2ccc([N+](=O)[O-])cc21 ZINC000013118193 181830067 /nfs/dbraw/zinc/83/00/67/181830067.db2.gz KSRSQUGYFRNPTK-XUTLUUPISA-N 0 0 315.332 4.448 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1/C=C1\Cc2ccccc2C1=O ZINC000014093738 181925065 /nfs/dbraw/zinc/92/50/65/181925065.db2.gz OWPCBQZJMXIJFY-GHRIWEEISA-N 0 0 314.388 4.312 50 30 DIEARN N#Cc1c2[nH]c3ccccc3n2c(=O)c2sc3ccccc3c21 ZINC000014249998 181943631 /nfs/dbraw/zinc/94/36/31/181943631.db2.gz YIMPZPAFLYUVAH-UHFFFAOYSA-N 0 0 315.357 4.020 50 30 DIEARN Cc1ccc(-c2cc(Nc3ccccc3C#N)nc(C)n2)cc1 ZINC000015859116 182021796 /nfs/dbraw/zinc/02/17/96/182021796.db2.gz ZJAISTRCSLPBEH-UHFFFAOYSA-N 0 0 300.365 4.376 50 30 DIEARN COc1ccccc1CNc1c(C#N)cnc2ccc(Cl)cc21 ZINC000016841751 182061636 /nfs/dbraw/zinc/06/16/36/182061636.db2.gz QWZDKSDLRDFIGD-UHFFFAOYSA-N 0 0 323.783 4.381 50 30 DIEARN CCOc1ccc2ncc(C#N)c(NCc3ccccc3)c2c1 ZINC000016841795 182061819 /nfs/dbraw/zinc/06/18/19/182061819.db2.gz QBTFDZHIVYRGLX-UHFFFAOYSA-N 0 0 303.365 4.117 50 30 DIEARN COc1ccc(OC)c(C=NNc2cc(C)c3ccccc3n2)c1 ZINC000016667822 182056478 /nfs/dbraw/zinc/05/64/78/182056478.db2.gz PSOHSGQWZCQQPA-NDENLUEZSA-N 0 0 321.380 4.006 50 30 DIEARN COc1ccc(Nc2c(C#N)cnc3ccc(F)cc32)cc1OC ZINC000016960015 182066473 /nfs/dbraw/zinc/06/64/73/182066473.db2.gz XYWPYQAJFCWIOZ-UHFFFAOYSA-N 0 0 323.327 4.006 50 30 DIEARN Cc1[nH]nc2c1[C@@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017945174 182088344 /nfs/dbraw/zinc/08/83/44/182088344.db2.gz GQFUYSHWMLTFPZ-QGZVFWFLSA-N 0 0 321.424 4.227 50 30 DIEARN C[C@H](/N=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000018032605 182090306 /nfs/dbraw/zinc/09/03/06/182090306.db2.gz OISFOSGBMZIRQI-MUOOZZNISA-N 0 0 304.187 4.335 50 30 DIEARN Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)cc1 ZINC000018060584 182091489 /nfs/dbraw/zinc/09/14/89/182091489.db2.gz MYSBUFWSBKGNGJ-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN CCN(C(=O)c1cccc(C#N)c1)c1cccc2ccccc21 ZINC000020027648 182180856 /nfs/dbraw/zinc/18/08/56/182180856.db2.gz ZLHIVYQUKIKHGX-UHFFFAOYSA-N 0 0 300.361 4.378 50 30 DIEARN CCc1nc(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c1C ZINC000020290594 182202932 /nfs/dbraw/zinc/20/29/32/182202932.db2.gz LXGCTICFUUAWIO-UHFFFAOYSA-N 0 0 306.196 4.380 50 30 DIEARN COc1ccc(-c2c(C)c(-c3ccccc3)nc(N)c2C#N)cc1 ZINC000020389341 182213411 /nfs/dbraw/zinc/21/34/11/182213411.db2.gz KJRLMZPRPIMICF-UHFFFAOYSA-N 0 0 315.376 4.187 50 30 DIEARN CC(C)(C)CNC(=O)c1ccccc1Sc1ccccc1C#N ZINC000020436831 182216986 /nfs/dbraw/zinc/21/69/86/182216986.db2.gz ZKKLUNBFRFYCAK-UHFFFAOYSA-N 0 0 324.449 4.485 50 30 DIEARN CC1(C)CC(=O)C2C(=Nc3cccnc3N[C@@H]2c2ccccc2)C1 ZINC000020467340 182220709 /nfs/dbraw/zinc/22/07/09/182220709.db2.gz QBOPFPRELHEPBI-GOSISDBHSA-N 0 0 319.408 4.304 50 30 DIEARN COc1ccc(C2=C(N3CCCCC3)c3ccccc3C2=O)cc1 ZINC000020852623 182249563 /nfs/dbraw/zinc/24/95/63/182249563.db2.gz BNHKKHQHYMIUQB-UHFFFAOYSA-N 0 0 319.404 4.246 50 30 DIEARN Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000020883354 182251519 /nfs/dbraw/zinc/25/15/19/182251519.db2.gz VLQIAMMIGAJFHS-OAHLLOKOSA-N 0 0 322.408 4.396 50 30 DIEARN CCc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)CCC3)cc1 ZINC000021660274 182283492 /nfs/dbraw/zinc/28/34/92/182283492.db2.gz LHNXEQALNKSUPF-KRWDZBQOSA-N 0 0 308.381 4.110 50 30 DIEARN Cc1ccc(F)c(NC(=O)c2ccccc2SCC#N)c1 ZINC000021703509 182284297 /nfs/dbraw/zinc/28/42/97/182284297.db2.gz ZQGLMSNOOYXJJV-UHFFFAOYSA-N 0 0 300.358 4.002 50 30 DIEARN N#Cc1ccccc1-c1ccc(CSc2cccc[n+]2[O-])cc1 ZINC000022473625 182322813 /nfs/dbraw/zinc/32/28/13/182322813.db2.gz VDTPBSRJQPAXRW-UHFFFAOYSA-N 0 0 318.401 4.151 50 30 DIEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccc(SC)cc1)CO2 ZINC000022958115 182343636 /nfs/dbraw/zinc/34/36/36/182343636.db2.gz ZTOFUBGPNVEWKU-UKTHLTGXSA-N 0 0 312.390 4.076 50 30 DIEARN N#Cc1c(Cl)nccc1Nc1ccc(Br)cc1 ZINC000022780178 182334227 /nfs/dbraw/zinc/33/42/27/182334227.db2.gz JVPHTIAHYSJVHH-UHFFFAOYSA-N 0 0 308.566 4.113 50 30 DIEARN CCOC(=O)c1c2cc(C#N)c(C#N)cc2oc1-c1ccccc1 ZINC000036559095 182827274 /nfs/dbraw/zinc/82/72/74/182827274.db2.gz YPAWRUUPUABATJ-UHFFFAOYSA-N 0 0 316.316 4.020 50 30 DIEARN N#Cc1ccc(Sc2nc3cc(Cl)ccc3s2)nc1 ZINC000040050775 183030278 /nfs/dbraw/zinc/03/02/78/183030278.db2.gz JRVNUVYAHZWISF-UHFFFAOYSA-N 0 0 303.799 4.368 50 30 DIEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1 ZINC000040069419 183030460 /nfs/dbraw/zinc/03/04/60/183030460.db2.gz XJPAFFIKAUYDIG-KRWDZBQOSA-N 0 0 310.784 4.189 50 30 DIEARN C=CCNc1nc(Nc2cccc([C@@H](C)O)c2)nc2ccccc21 ZINC000041150604 183177400 /nfs/dbraw/zinc/17/74/00/183177400.db2.gz UCEWDAWHWJOWAK-CYBMUJFWSA-N 0 0 320.396 4.025 50 30 DIEARN C=CCn1c(-c2ccc(Br)cc2)cnc1SC ZINC000044085267 183394163 /nfs/dbraw/zinc/39/41/63/183394163.db2.gz LPEDFKOYRXTYAN-UHFFFAOYSA-N 0 0 309.232 4.221 50 30 DIEARN C=CCSc1ncc(-c2ccc(Br)cc2)n1C ZINC000044085243 183394306 /nfs/dbraw/zinc/39/43/06/183394306.db2.gz BDWXNKIXEPPRFM-UHFFFAOYSA-N 0 0 309.232 4.128 50 30 DIEARN N#Cc1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000051354213 183824201 /nfs/dbraw/zinc/82/42/01/183824201.db2.gz DEPLRQBQXIHAFM-UHFFFAOYSA-N 0 0 305.259 4.221 50 30 DIEARN N#C[C@H](Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000057523379 184040744 /nfs/dbraw/zinc/04/07/44/184040744.db2.gz FIYJPBGYAOWJKB-JTQLQIEISA-N 0 0 324.327 4.088 50 30 DIEARN N#C[C@@H](Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000057523384 184040863 /nfs/dbraw/zinc/04/08/63/184040863.db2.gz FIYJPBGYAOWJKB-SNVBAGLBSA-N 0 0 324.327 4.088 50 30 DIEARN COc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000058244314 184093952 /nfs/dbraw/zinc/09/39/52/184093952.db2.gz RWHKPEJLSAAMSR-UHFFFAOYSA-N 0 0 321.163 4.126 50 30 DIEARN C#CCN(Cc1ccc(C)cc1)C(=O)c1c(F)cccc1Cl ZINC000060102292 184144661 /nfs/dbraw/zinc/14/46/61/184144661.db2.gz ZRJOBUWPKSAGSC-UHFFFAOYSA-N 0 0 315.775 4.063 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2Nc1ccc(F)c(F)c1 ZINC000064438712 184297092 /nfs/dbraw/zinc/29/70/92/184297092.db2.gz NJGKNVVOCIQFQM-UHFFFAOYSA-N 0 0 311.291 4.137 50 30 DIEARN CCc1ccc2ncc(C#N)c(Nc3ccc4c(c3)OCO4)c2c1 ZINC000064438745 184297168 /nfs/dbraw/zinc/29/71/68/184297168.db2.gz LSCUOFCFUWEMFQ-UHFFFAOYSA-N 0 0 317.348 4.141 50 30 DIEARN C#CCn1cnc(-c2ccccc2)c1-c1cnc2ccccc2c1 ZINC000065456344 184347858 /nfs/dbraw/zinc/34/78/58/184347858.db2.gz QBYFRLXCNXQVRH-UHFFFAOYSA-N 0 0 309.372 4.399 50 30 DIEARN CCCCCOc1ccc(CN=Nc2nc(C)cs2)cc1 ZINC000030831067 256531821 /nfs/dbraw/zinc/53/18/21/256531821.db2.gz FVXRJLIPWJSFMA-BOPFTXTBSA-N 0 0 303.431 4.467 50 30 DIEARN Cn1nc(-c2ccccc2)c(/C=N/O)c1Sc1ccccc1 ZINC000100271490 256562287 /nfs/dbraw/zinc/56/22/87/256562287.db2.gz RFVMGRIINLDLNR-LDADJPATSA-N 0 0 309.394 4.046 50 30 DIEARN CCCCC(Nc1ccccc1O)=C1C(=O)CC(C)(C)CC1=O ZINC000100472033 256563388 /nfs/dbraw/zinc/56/33/88/256563388.db2.gz JLJFMYZSYHWRBD-UHFFFAOYSA-N 0 0 315.413 4.207 50 30 DIEARN O=[N+]([O-])c1cccc(/C=N/c2ccccc2Br)c1 ZINC000101110426 256568200 /nfs/dbraw/zinc/56/82/00/256568200.db2.gz FLSZSGPXPUXJRW-OQLLNIDSSA-N 0 0 305.131 4.108 50 30 DIEARN O=[N+]([O-])c1ccccc1/C=N/c1nc(-c2ccccc2)cs1 ZINC000103544834 256576117 /nfs/dbraw/zinc/57/61/17/256576117.db2.gz FAWSFNVUERYNAB-LICLKQGHSA-N 0 0 309.350 4.469 50 30 DIEARN N#CCCn1cc(C(=O)CSC2CCCC2)c2ccccc21 ZINC000005635772 256519724 /nfs/dbraw/zinc/51/97/24/256519724.db2.gz YUPGUKAYLXIXOH-UHFFFAOYSA-N 0 0 312.438 4.413 50 30 DIEARN C=CCN(CCC#N)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000241809966 256603862 /nfs/dbraw/zinc/60/38/62/256603862.db2.gz SBZPGJFXOBTRBF-UHFFFAOYSA-N 0 0 311.332 4.221 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2CO ZINC000254851123 256617403 /nfs/dbraw/zinc/61/74/03/256617403.db2.gz LUCIDJBINAIGTD-WBUMTXOPSA-N 0 0 302.458 4.127 50 30 DIEARN CCCc1ccc(C(=O)/C=C\c2ccc(NC(C)=O)cc2)cc1 ZINC000096766102 257212081 /nfs/dbraw/zinc/21/20/81/257212081.db2.gz CBBJZKMTJJYOGO-ZROIWOOFSA-N 0 0 307.393 4.494 50 30 DIEARN Cc1ccc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1 ZINC000097053781 257212157 /nfs/dbraw/zinc/21/21/57/257212157.db2.gz YROBBOQNJRICFH-JYRVWZFOSA-N 0 0 322.408 4.421 50 30 DIEARN O=C(/C=C\c1csnn1)c1ccc(-c2ccccc2F)s1 ZINC000097152308 257212201 /nfs/dbraw/zinc/21/22/01/257212201.db2.gz XLXLPCIXXQDCLH-WAYWQWQTSA-N 0 0 316.382 4.302 50 30 DIEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccccc1)O[C@H](C)C2 ZINC000096766181 257212306 /nfs/dbraw/zinc/21/23/06/257212306.db2.gz YGZQBKMEDZBZTP-CFYYFVFUSA-N 0 0 308.377 4.305 50 30 DIEARN CC(C)c1cc(C(=O)N2CCC[C@H](C#N)C2)c(O)c(C(C)C)c1 ZINC000218598568 257274143 /nfs/dbraw/zinc/27/41/43/257274143.db2.gz BVQLBZDEYJRLQO-CQSZACIVSA-N 0 0 314.429 4.015 50 30 DIEARN C[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@H]2C(=O)N(CC#N)c2ccccc2)o1 ZINC000369090474 257236271 /nfs/dbraw/zinc/23/62/71/257236271.db2.gz QIOZQKCQJDTULN-XLNGHYISSA-N 0 0 320.392 4.063 50 30 DIEARN C=CCn1c(=S)[nH]nc1-c1ccccc1OCc1ccccc1 ZINC000005456873 257242961 /nfs/dbraw/zinc/24/29/61/257242961.db2.gz QOZRZEIQZYRTFG-UHFFFAOYSA-N 0 0 323.421 4.373 50 30 DIEARN O=C1c2c(c(Cl)ccc2Cl)O/C1=C\c1ccc(O)c(O)c1 ZINC000299738297 257256203 /nfs/dbraw/zinc/25/62/03/257256203.db2.gz RMBMUEZTXDBIQH-SDQBBNPISA-N 0 0 323.131 4.021 50 30 DIEARN N#CC1(CCCN(Cc2ccco2)c2ccccc2)CCOCC1 ZINC000330032254 257260980 /nfs/dbraw/zinc/26/09/80/257260980.db2.gz KAYHOQAITGQNHH-UHFFFAOYSA-N 0 0 324.424 4.387 50 30 DIEARN C=CCCC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc32)C1 ZINC000011843671 257263295 /nfs/dbraw/zinc/26/32/95/257263295.db2.gz GZFYNUHNFXVIRD-QGZVFWFLSA-N 0 0 321.420 4.227 50 30 DIEARN C=CCCC(=O)N1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1 ZINC000012835806 257263521 /nfs/dbraw/zinc/26/35/21/257263521.db2.gz BXFZNZOGNGXGFA-CQSZACIVSA-N 0 0 319.832 4.036 50 30 DIEARN C=CCCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 ZINC000012054229 257263539 /nfs/dbraw/zinc/26/35/39/257263539.db2.gz HLJPIPJESNNYBO-CQSZACIVSA-N 0 0 307.384 4.102 50 30 DIEARN Cc1noc(C)c1CC(=O)Nc1ccc2nc(Cl)sc2c1 ZINC000328595147 257265334 /nfs/dbraw/zinc/26/53/34/257265334.db2.gz LYIBYAWDNOWNHL-UHFFFAOYSA-N 0 0 321.789 4.385 50 30 DIEARN CCS[C@@H]1CCC[C@H]1NC(=O)C=CCOc1ccccc1 ZINC000328592807 257265357 /nfs/dbraw/zinc/26/53/57/257265357.db2.gz ZZJZDNRXIAKJRO-PWEFJHHISA-N 0 0 305.443 4.252 50 30 DIEARN Cc1ccc(C)c(SCC(=O)OCc2ccc(C#N)cc2)c1 ZINC000003228552 257267160 /nfs/dbraw/zinc/26/71/60/257267160.db2.gz VNVNAWLFRIQJIA-UHFFFAOYSA-N 0 0 311.406 4.011 50 30 DIEARN O=C1CCCC2=C1[C@@H](c1ccsc1)CC(=O)N2c1ccccc1 ZINC000001079458 134442287 /nfs/dbraw/zinc/44/22/87/134442287.db2.gz RVWJVVXBHRVIFO-OAHLLOKOSA-N 0 0 323.417 4.276 50 30 DIEARN O/N=C\c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 ZINC000170623629 262547803 /nfs/dbraw/zinc/54/78/03/262547803.db2.gz PLCPTPZHNHRJGL-MTJSOVHGSA-N 0 0 321.424 4.148 50 30 DIEARN CCc1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1 ZINC000000060507 331458941 /nfs/dbraw/zinc/45/89/41/331458941.db2.gz VBRFFPGVZKYMLU-RQZCQDPDSA-N 0 0 320.186 4.173 50 30 DIEARN O=C(NCc1ccc(Cl)cn1)N[C@@H]1CCCCC12CCCC2 ZINC000329814801 336085167 /nfs/dbraw/zinc/08/51/67/336085167.db2.gz NRUOUGQPRPGCEO-OAHLLOKOSA-N 0 0 321.852 4.242 50 30 DIEARN C[C@@H](CCC#N)Sc1nnc(NCCc2cccs2)s1 ZINC000252490796 337383736 /nfs/dbraw/zinc/38/37/36/337383736.db2.gz LBDSPZRNWFPHGH-JTQLQIEISA-N 0 0 324.500 4.039 50 30 DIEARN C=CCCc1ccccc1NC(=O)N1CCOC[C@@H]1CC(C)C ZINC000505016039 340158782 /nfs/dbraw/zinc/15/87/82/340158782.db2.gz AXBSQYYUKVJFHC-KRWDZBQOSA-N 0 0 316.445 4.084 50 30 DIEARN C/C(=C\C(=N\c1ccccc1O)c1ccccn1)c1ccccn1 ZINC000004901658 518416989 /nfs/dbraw/zinc/41/69/89/518416989.db2.gz KPOKXRVLYZFJDR-IRRNVPFUSA-N 0 0 315.376 4.407 50 30 DIEARN CC(N=Nc1nc(-c2ccccc2)cs1)c1ccccc1O ZINC000016662599 518467002 /nfs/dbraw/zinc/46/70/02/518467002.db2.gz PVRNQLDWHYYLJU-XDHOZWIPSA-N 0 0 309.394 4.352 50 30 DIEARN C=C(C)c1nc(C#N)c(N=NCc2ccc(OCCCC)cc2)o1 ZINC000027562369 518648254 /nfs/dbraw/zinc/64/82/54/518648254.db2.gz UMEFTDPNUOWXEV-UDWIEESQSA-N 0 0 324.384 4.204 50 30 DIEARN C=CCN(Cc1ccccc1OC)C(=O)c1ccc(Cl)s1 ZINC000055309577 518787819 /nfs/dbraw/zinc/78/78/19/518787819.db2.gz RMSVTYPFRKRLIP-UHFFFAOYSA-N 0 0 321.829 4.239 50 30 DIEARN C=CCN(Cc1ccco1)Cc1cnc(-c2cccc(C)c2)nc1 ZINC000055387169 518789081 /nfs/dbraw/zinc/78/90/81/518789081.db2.gz JEFMXEMFEVIYLO-UHFFFAOYSA-N 0 0 319.408 4.233 50 30 DIEARN C=CCc1ccc(OCc2nc3cc(C)c(C)cc3[nH]2)c(OC)c1 ZINC000021658814 519141331 /nfs/dbraw/zinc/14/13/31/519141331.db2.gz IZAVUZVWNFYDNH-UHFFFAOYSA-N 0 0 322.408 4.496 50 30 biogenic DIEARN CC(=C\c1ccccc1)/C=N\N1CCN(c2ccc(C)cc2)CC1 ZINC000031841360 519351942 /nfs/dbraw/zinc/35/19/42/519351942.db2.gz RHRBXTOQVQIRPX-IFOOIOCMSA-N 0 0 319.452 4.206 50 30 DIEARN CCCCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000058213725 519916356 /nfs/dbraw/zinc/91/63/56/519916356.db2.gz DCPGSZOFXGCVBL-CQSZACIVSA-N 0 0 309.394 4.048 50 30 DIEARN CCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1 ZINC000003154008 520019518 /nfs/dbraw/zinc/01/95/18/520019518.db2.gz VARYUYCNOQYIKX-UHFFFAOYSA-N 0 0 311.491 4.414 50 30 DIEARN CCCOc1ccc(NC=CC(=O)c2ccc(OC)cc2)cc1 ZINC000002990772 520384351 /nfs/dbraw/zinc/38/43/51/520384351.db2.gz SRRNYNRNOLNNBF-OUKQBFOZSA-N 0 0 311.381 4.293 50 30 DIEARN CCOc1ccc(C(=O)C[C@H](c2ccccc2)C(C#N)C#N)cc1 ZINC000000411843 520888276 /nfs/dbraw/zinc/88/82/76/520888276.db2.gz PLZZABUVQARDLS-LJQANCHMSA-N 0 0 318.376 4.105 50 30 DIEARN CCCCSc1nnc(C(F)F)n1/N=C/c1ccccc1C ZINC000013961064 520978087 /nfs/dbraw/zinc/97/80/87/520978087.db2.gz BKIWJPWGLUPAJC-VCHYOVAHSA-N 0 0 324.400 4.299 50 30 DIEARN CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(C)cc1 ZINC000036611846 520978898 /nfs/dbraw/zinc/97/88/98/520978898.db2.gz CNXOHIXMNJLJSC-VCHYOVAHSA-N 0 0 324.400 4.299 50 30 DIEARN CCSCCC(=O)Nc1ccccc1SC[C@H](C)C#N ZINC000065453523 521696226 /nfs/dbraw/zinc/69/62/26/521696226.db2.gz XLPCTNCGQYHUPN-GFCCVEGCSA-N 0 0 308.472 4.020 50 30 DIEARN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@H]2C)cc1 ZINC000032577607 522429502 /nfs/dbraw/zinc/42/95/02/522429502.db2.gz PQIXMEUOHYTNKI-NERIXLHVSA-N 0 0 322.474 4.045 50 30 DIEARN CCn1c(SCCCC#N)nnc1-c1cccc(Cl)c1 ZINC000040456790 523233465 /nfs/dbraw/zinc/23/34/65/523233465.db2.gz CBRUJPOSEZNLMR-UHFFFAOYSA-N 0 0 306.822 4.014 50 30 DIEARN COc1ccc(/C=C/C(C)=N/OC(=O)c2ccc(F)cc2)cc1 ZINC000034929160 523404838 /nfs/dbraw/zinc/40/48/38/523404838.db2.gz QXMMHZYQSNNQAH-LLDJEOIGSA-N 0 0 313.328 4.080 50 30 DIEARN COc1ccc(C(=O)O/N=C(/c2cccs2)C(C)(C)C)cc1 ZINC000004709842 523768113 /nfs/dbraw/zinc/76/81/13/523768113.db2.gz LEXNOGCVKZTHEO-SDXDJHTJSA-N 0 0 317.410 4.364 50 30 DIEARN CC[C@H](C)C(=O)[C@@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000058305044 523840541 /nfs/dbraw/zinc/84/05/41/523840541.db2.gz MWSJJAFIJDZTQZ-SMDDNHRTSA-N 0 0 314.410 4.041 50 30 DIEARN Cc1cccc(-c2nnc([C@H](C)Nc3ccc(CC#N)cc3)o2)c1 ZINC000012543552 524128497 /nfs/dbraw/zinc/12/84/97/524128497.db2.gz XYDSMTMUVQZKTK-AWEZNQCLSA-N 0 0 318.380 4.284 50 30 DIEARN Cc1cccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)c1 ZINC000036834938 524152529 /nfs/dbraw/zinc/15/25/29/524152529.db2.gz LRPVHHNYQLLPPK-KPKJPENVSA-N 0 0 322.408 4.421 50 30 DIEARN COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 ZINC000005382248 525261317 /nfs/dbraw/zinc/26/13/17/525261317.db2.gz NFWHVKISQOCDPM-POBWEVHBSA-N 0 0 309.365 4.032 50 30 DIEARN C[C@H](c1ccc2ccccc2c1)N(C(=O)CSCC#N)C1CC1 ZINC000056379639 526069841 /nfs/dbraw/zinc/06/98/41/526069841.db2.gz ZMJDKYOZITWFBF-CQSZACIVSA-N 0 0 324.449 4.149 50 30 DIEARN C[C@@H](C#N)CSc1ccccc1NC(=O)C[C@@H]1C=CCC1 ZINC000065453472 526237499 /nfs/dbraw/zinc/23/74/99/526237499.db2.gz WSNDPQHUGGIPIZ-UONOGXRCSA-N 0 0 300.427 4.233 50 30 DIEARN C[C@@H](C#N)CSc1ccccc1NC(=O)C[C@H]1C=CCC1 ZINC000065453465 526237609 /nfs/dbraw/zinc/23/76/09/526237609.db2.gz WSNDPQHUGGIPIZ-KBPBESRZSA-N 0 0 300.427 4.233 50 30 DIEARN Fc1cccc(Cl)c1CN=Nc1nc2c(s1)CCCC2 ZINC000031854621 526390298 /nfs/dbraw/zinc/39/02/98/526390298.db2.gz CYOJEBCVSLOTNE-CAOOACKPSA-N 0 0 309.797 4.260 50 30 DIEARN N#C[C@@H](C(=O)CCc1cccc(Cl)c1Cl)c1ccccn1 ZINC000049458268 526490588 /nfs/dbraw/zinc/49/05/88/526490588.db2.gz JTMQPVBWSPREJV-GFCCVEGCSA-N 0 0 319.191 4.197 50 30 DIEARN N#C[C@@H](C(=O)c1cccc(Oc2ccccc2)c1)c1ccccn1 ZINC000006831150 526493845 /nfs/dbraw/zinc/49/38/45/526493845.db2.gz IDYCRHXXEFVCCM-GOSISDBHSA-N 0 0 314.344 4.364 50 30 DIEARN N#Cc1ccc(/C=C2/CC/C(=C/c3ccc(C#N)cc3)C2=O)cc1 ZINC000033472156 526585355 /nfs/dbraw/zinc/58/53/55/526585355.db2.gz ODYLRULHOVPWJX-YZLQMOBTSA-N 0 0 310.356 4.260 50 30 DIEARN N#Cc1ccc(C(=O)/C=C/c2csc(Br)c2)cc1 ZINC000031823865 526587151 /nfs/dbraw/zinc/58/71/51/526587151.db2.gz CQJSKLLASITOFU-ZZXKWVIFSA-N 0 0 318.195 4.278 50 30 DIEARN O=C1c2ccccc2OC/C1=C/c1ccccc1Br ZINC000033410183 527134692 /nfs/dbraw/zinc/13/46/92/527134692.db2.gz DKECTQZJNQHCKP-XFXZXTDPSA-N 0 0 315.166 4.108 50 30 DIEARN O=C(C=CNc1ccccc1)c1ccc(Br)cc1 ZINC000032100149 527597882 /nfs/dbraw/zinc/59/78/82/527597882.db2.gz RNSSCYNXZVOAEI-ZHACJKMWSA-N 0 0 302.171 4.258 50 30 DIEARN N#Cc1c(NC(=O)c2ccc(Cl)s2)sc2c1CCCC2 ZINC000000263534 563583532 /nfs/dbraw/zinc/58/35/32/563583532.db2.gz FXKVSFJVALLTJD-UHFFFAOYSA-N 0 0 322.842 4.466 50 30 DIEARN Cc1nc(-c2cccc(Cl)c2)sc1C(=O)/C=C/N(C)C ZINC000221588320 563617867 /nfs/dbraw/zinc/61/78/67/563617867.db2.gz BYHLWSZUYNZEEO-BQYQJAHWSA-N 0 0 306.818 4.030 50 30 DIEARN C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(F)c(F)c1 ZINC000000092246 563215925 /nfs/dbraw/zinc/21/59/25/563215925.db2.gz NYPDKJJQIWNCFQ-DJKKODMXSA-N 0 0 309.699 4.199 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2(C)C ZINC000000174924 563228205 /nfs/dbraw/zinc/22/82/05/563228205.db2.gz MTFQHJMVAIIKBN-UHFFFAOYSA-N 0 0 302.414 4.329 50 30 DIEARN CCN=C1Nc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1 ZINC000000000277 563211176 /nfs/dbraw/zinc/21/11/76/563211176.db2.gz IBYCYJFUEJQSMK-KRWDZBQOSA-N 0 0 300.789 4.422 50 30 investigational DIEARN CC(C)(C)C1CCC(=NOC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000000031561 563211260 /nfs/dbraw/zinc/21/12/60/563211260.db2.gz XXVIMRQTPCMYIX-UHFFFAOYSA-N 0 0 318.373 4.344 50 30 DIEARN COC(=O)c1ccc(/N=C/c2ccc(Br)s2)cc1 ZINC000000046371 563211901 /nfs/dbraw/zinc/21/19/01/563211901.db2.gz DRSUNSHKLNSQDD-OVCLIPMQSA-N 0 0 324.199 4.048 50 30 DIEARN COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(SC)cc1 ZINC000000066146 563212795 /nfs/dbraw/zinc/21/27/95/563212795.db2.gz KPNKLBXMURHFHC-MHWRWJLKSA-N 0 0 302.355 4.076 50 30 DIEARN COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)c1 ZINC000000107464 563218208 /nfs/dbraw/zinc/21/82/08/563218208.db2.gz NUFHSBUHTRPCQB-FQEVSTJZSA-N 0 0 320.392 4.281 50 30 DIEARN O=C(ON(C(=O)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000000122412 563220518 /nfs/dbraw/zinc/22/05/18/563220518.db2.gz FOLKGKSEMNGEDU-UHFFFAOYSA-N 0 0 317.344 4.105 50 30 DIEARN C/C(=N\OCc1ccc(Cl)cc1)c1ccc2c(c1)CCO2 ZINC000000168300 563226458 /nfs/dbraw/zinc/22/64/58/563226458.db2.gz VZEGWMZAMIXBAJ-XDHOZWIPSA-N 0 0 301.773 4.216 50 30 DIEARN COC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000000295232 563237243 /nfs/dbraw/zinc/23/72/43/563237243.db2.gz HHKKCEBYWYGKEP-UDWIEESQSA-N 0 0 305.333 4.083 50 30 DIEARN CCN(CC)c1ccc(C=Nc2ccc(C(C)=O)cc2)c(O)c1 ZINC000000340234 563242081 /nfs/dbraw/zinc/24/20/81/563242081.db2.gz PDGXZXRPVKHTBS-DEDYPNTBSA-N 0 0 310.397 4.192 50 30 DIEARN COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3)C2)cc1OC ZINC000000337497 563242131 /nfs/dbraw/zinc/24/21/31/563242131.db2.gz FAWSSEUFDSVXJC-OAHLLOKOSA-N 0 0 323.392 4.146 50 30 DIEARN COc1ccc(Br)cc1/C=N/c1ccccc1F ZINC000000361284 563244853 /nfs/dbraw/zinc/24/48/53/563244853.db2.gz KRSJCRUKJNCRSP-RQZCQDPDSA-N 0 0 308.150 4.347 50 30 DIEARN CC(C)C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000000407589 563251506 /nfs/dbraw/zinc/25/15/06/563251506.db2.gz ICXDDCVWUSRQQZ-UHFFFAOYSA-N 0 0 315.457 4.148 50 30 DIEARN CC(=O)Nc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 ZINC000000449585 563256205 /nfs/dbraw/zinc/25/62/05/563256205.db2.gz UEMLSUASBAHVDA-INIZCTEOSA-N 0 0 320.392 4.088 50 30 DIEARN COc1ccc2ccccc2c1/C=C1\N=C(SC)SC1=O ZINC000000458121 563257880 /nfs/dbraw/zinc/25/78/80/563257880.db2.gz QAJPFDIWEPCGNY-LCYFTJDESA-N 0 0 315.419 4.182 50 30 DIEARN O=C(C=CNc1ccc(Br)cc1F)c1ccccc1 ZINC000000458715 563258375 /nfs/dbraw/zinc/25/83/75/563258375.db2.gz IEXGWTPHFQBNAJ-CMDGGOBGSA-N 0 0 320.161 4.397 50 30 aggregator DIEARN C(=N/c1ccc2c(c1)OCO2)\c1ccc(N2CCCCC2)cc1 ZINC000000977338 563273669 /nfs/dbraw/zinc/27/36/69/563273669.db2.gz VPBVRXJFFRRTEI-DEDYPNTBSA-N 0 0 308.381 4.156 50 30 DIEARN FC(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1 ZINC000004243157 563326908 /nfs/dbraw/zinc/32/69/08/563326908.db2.gz JZKFJUIBEKMWRF-UHFFFAOYSA-N 0 0 312.188 4.366 50 30 DIEARN Cc1ccc(C(C)N=Nc2nc(-c3ccccc3)cs2)cn1 ZINC000004300511 563326973 /nfs/dbraw/zinc/32/69/73/563326973.db2.gz AVHSCWWRWMKKKL-DEDYPNTBSA-N 0 0 308.410 4.350 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(N2CCCCC2)cc1 ZINC000004702330 563327596 /nfs/dbraw/zinc/32/75/96/563327596.db2.gz YBTAWHBPRRAWJG-UHFFFAOYSA-N 0 0 317.388 4.140 50 30 DIEARN Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-] ZINC000002820904 563343498 /nfs/dbraw/zinc/34/34/98/563343498.db2.gz KAICNGKVERRMAH-LZYBPNLTSA-N 0 0 319.704 4.215 50 30 DIEARN COc1cccc(/C=C\C(=O)c2ccc(SC)cc2)c1OC ZINC000097475318 563350691 /nfs/dbraw/zinc/35/06/91/563350691.db2.gz WPVLMUBZJGDVJD-XFXZXTDPSA-N 0 0 314.406 4.322 50 30 DIEARN C[C@@H]1CCCCN1CC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009044220 563351612 /nfs/dbraw/zinc/35/16/12/563351612.db2.gz UUTPEVJSGSHFBN-CYBMUJFWSA-N 0 0 315.442 4.273 50 30 DIEARN CCOc1cc(/C=N/O)ccc1OCc1ccccc1Cl ZINC000011958062 563361215 /nfs/dbraw/zinc/36/12/15/563361215.db2.gz SVXHLGSBCOADET-VCHYOVAHSA-N 0 0 305.761 4.126 50 30 DIEARN CC(C)(C)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 ZINC000012365009 563367254 /nfs/dbraw/zinc/36/72/54/563367254.db2.gz VFWIMEJAOSXMCX-XLNRJJMWSA-N 0 0 321.468 4.140 50 30 DIEARN CCN(/N=C/c1ccc(C)cc1)c1cc(C)c(C#N)c(Cl)n1 ZINC000012411814 563369318 /nfs/dbraw/zinc/36/93/18/563369318.db2.gz JZHASELGUPCDLM-RGVLZGJSSA-N 0 0 312.804 4.084 50 30 DIEARN COc1ccc(NC=Cc2onc(-c3ccccc3)c2C#N)cc1 ZINC000100324651 563369697 /nfs/dbraw/zinc/36/96/97/563369697.db2.gz QGQHNZOYGOYNMH-VAWYXSNFSA-N 0 0 317.348 4.305 50 30 DIEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 ZINC000013001897 563377618 /nfs/dbraw/zinc/37/76/18/563377618.db2.gz UJMAIOZPIFCWOA-JXMROGBWSA-N 0 0 310.334 4.101 50 30 DIEARN CCOc1ccc([C@@H](C)NC(=S)NC2CCCCC2)cc1 ZINC000013497327 563382570 /nfs/dbraw/zinc/38/25/70/563382570.db2.gz JOJHJLFVPMHXSV-CYBMUJFWSA-N 0 0 306.475 4.354 50 30 DIEARN N#Cc1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c1 ZINC000014117615 563396473 /nfs/dbraw/zinc/39/64/73/563396473.db2.gz JBZUIVROIUNZQM-UHFFFAOYSA-N 0 0 310.784 4.272 50 30 DIEARN C[N@H+](Cc1cn2ccccc2c1C#N)[C@H]1CCCc2ccccc21 ZINC000032888249 563408419 /nfs/dbraw/zinc/40/84/19/563408419.db2.gz PPBJZZIYDQVANR-FQEVSTJZSA-N 0 0 315.420 4.320 50 30 DIEARN CSc1nsc(C=CNc2ccc(Cl)cc2)c1C#N ZINC000100381626 563408445 /nfs/dbraw/zinc/40/84/45/563408445.db2.gz VXHQAURINRGAPD-VOTSOKGWSA-N 0 0 307.831 4.473 50 30 aggregator DIEARN O=C(Nc1ccc(Cl)cc1)O/N=C1\CCc2ccccc21 ZINC000016134159 563411349 /nfs/dbraw/zinc/41/13/49/563411349.db2.gz FPZFZMDBMYZTKK-XDJHFCHBSA-N 0 0 300.745 4.239 50 30 DIEARN C=CCN(Cc1csc([C@H](C)OC)n1)Cc1ccccc1 ZINC000072310593 563448920 /nfs/dbraw/zinc/44/89/20/563448920.db2.gz ZJDYVTVSMYQHPK-AWEZNQCLSA-N 0 0 302.443 4.039 50 30 DIEARN CC[C@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1 ZINC000067803602 563458188 /nfs/dbraw/zinc/45/81/88/563458188.db2.gz VOAJXIZSFJAZSP-KRWDZBQOSA-N 0 0 317.436 4.215 50 30 DIEARN C[C@H]1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1 ZINC000051507585 563469127 /nfs/dbraw/zinc/46/91/27/563469127.db2.gz MTPVJDOYYNTHJC-ZDUSSCGKSA-N 0 0 315.442 4.130 50 30 DIEARN CCN(Cc1cccc(N[C@@H](C)c2cccc(C#N)c2)c1)C(C)=O ZINC000097045632 563504467 /nfs/dbraw/zinc/50/44/67/563504467.db2.gz RYYGOSZGUSHGRP-HNNXBMFYSA-N 0 0 321.424 4.100 50 30 DIEARN CCCCCCCOC(=O)CC(=O)OCCCCCCC ZINC000085808972 563521344 /nfs/dbraw/zinc/52/13/44/563521344.db2.gz CHFMLRMNYRGUJQ-UHFFFAOYSA-N 0 0 300.439 4.404 50 30 DIEARN O=[N+]([O-])c1ccc(N=NC2CCCC[C@@H]2c2ccccn2)cc1 ZINC000086041029 563521825 /nfs/dbraw/zinc/52/18/25/563521825.db2.gz IIJFBNOBHYARNW-XZOUCZQKSA-N 0 0 310.357 4.116 50 30 DIEARN CCCOc1ccc(C/N=C/c2cc(Cl)ccc2O)cc1 ZINC000098212991 563544356 /nfs/dbraw/zinc/54/43/56/563544356.db2.gz DSIMYOMEBJWCTF-XDHOZWIPSA-N 0 0 303.789 4.454 50 30 DIEARN CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccc(C)cc1 ZINC000100095829 563557484 /nfs/dbraw/zinc/55/74/84/563557484.db2.gz JWJMCHJBAJSKNL-WGGXDPCSSA-N 0 0 322.320 4.052 50 30 DIEARN Cc1cccc(NC=C(Br)C(=O)C(F)(F)F)c1C ZINC000102944613 563560121 /nfs/dbraw/zinc/56/01/21/563560121.db2.gz ILMFCRJHUAASCL-TWGQIWQCSA-N 0 0 322.124 4.083 50 30 DIEARN N#Cc1c(CN2CC=C(c3ccccc3)CC2)cn2ccccc12 ZINC000014226669 563563498 /nfs/dbraw/zinc/56/34/98/563563498.db2.gz IVUVZMZCOFIGBK-UHFFFAOYSA-N 0 0 313.404 4.100 50 30 DIEARN COc1cccc(-c2cc(C#N)c(NC(=O)c3ccccc3)o2)c1 ZINC000000144012 563572623 /nfs/dbraw/zinc/57/26/23/563572623.db2.gz NCNUPDABAPLXNH-UHFFFAOYSA-N 0 0 318.332 4.079 50 30 DIEARN CCOc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OCC ZINC000000247938 563581723 /nfs/dbraw/zinc/58/17/23/563581723.db2.gz XAYBSQDMWQPXRG-LFIBNONCSA-N 0 0 308.377 4.306 50 30 DIEARN CCc1ccc(Nc2nc3cc(OC)ccc3cc2C#N)cc1 ZINC000000269885 563583486 /nfs/dbraw/zinc/58/34/86/563583486.db2.gz UFEGZDVIUSBTJH-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN C=C(C)[C@@H]1Cc2c(C)nn(-c3cc(C)c4ccccc4n3)c2C1 ZINC000000337347 563588620 /nfs/dbraw/zinc/58/86/20/563588620.db2.gz XPSPLKLANDQAJW-OAHLLOKOSA-N 0 0 303.409 4.328 50 30 DIEARN N#Cc1c(C=CNc2ccc(O)cc2F)onc1-c1ccccc1 ZINC000100324642 563592126 /nfs/dbraw/zinc/59/21/26/563592126.db2.gz LGEAEWHDSGDHIX-CMDGGOBGSA-N 0 0 321.311 4.141 50 30 DIEARN C(=N/c1c(-c2ccccc2)nc2n1CCS2)\c1ccccc1 ZINC000100337729 563592470 /nfs/dbraw/zinc/59/24/70/563592470.db2.gz NCZYUPSBSUTUAH-CPNJWEJPSA-N 0 0 305.406 4.406 50 30 DIEARN N#Cc1c(NC(=O)c2c(F)cccc2F)sc2c1CCCC2 ZINC000000031271 563604240 /nfs/dbraw/zinc/60/42/40/563604240.db2.gz AFQUCORIUYTYIT-UHFFFAOYSA-N 0 0 318.348 4.029 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000245229902 563604513 /nfs/dbraw/zinc/60/45/13/563604513.db2.gz IERFAZQCIAZODG-LTFPLMDUSA-N 0 0 306.490 4.475 50 30 DIEARN CC(=O)c1cccc(N=Cc2ccc(Br)s2)c1 ZINC000252618928 563610961 /nfs/dbraw/zinc/61/09/61/563610961.db2.gz LKWZWSWCFIMBRB-UHFFFAOYSA-N 0 0 308.200 4.464 50 30 DIEARN CC(C)Oc1ccccc1NC(=O)[C@H](C#N)CCc1ccccc1 ZINC000253433422 563613871 /nfs/dbraw/zinc/61/38/71/563613871.db2.gz WQTAHWRXGGMHBX-KRWDZBQOSA-N 0 0 322.408 4.185 50 30 DIEARN Cc1cccc(C(C)C)c1NC(=O)c1ccc(C#N)c(Cl)n1 ZINC000253630127 563613920 /nfs/dbraw/zinc/61/39/20/563613920.db2.gz JQEQGZDPGBOIMT-UHFFFAOYSA-N 0 0 313.788 4.291 50 30 DIEARN CCOc1ccc(-c2csc(N=NCc3ccco3)n2)cc1 ZINC000005175310 563615762 /nfs/dbraw/zinc/61/57/62/563615762.db2.gz OLNTVODZBXILLT-LICLKQGHSA-N 0 0 313.382 4.248 50 30 DIEARN C/C(=N/OC(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)no1 ZINC000005632795 563624813 /nfs/dbraw/zinc/62/48/13/563624813.db2.gz CNTLQORAUXGBKE-WQRHYEAKSA-N 0 0 320.776 4.308 50 30 DIEARN CC1=C(C)C[C@@H]2C(=O)C=C(c3cccc(Cl)c3)C(=O)[C@@H]2C1 ZINC000100879843 563645753 /nfs/dbraw/zinc/64/57/53/563645753.db2.gz JZAZCZFLFMTXQT-JKSUJKDBSA-N 0 0 300.785 4.238 50 30 DIEARN C=C(C)COc1ccc2c(c1)occ(-c1ccccc1OC)c2=O ZINC000000488368 563648564 /nfs/dbraw/zinc/64/85/64/563648564.db2.gz GRKSNXMWWWZHQX-UHFFFAOYSA-N 0 0 322.360 4.424 50 30 biogenic DIEARN C[C@H]1CCc2c(C#N)c(/N=C/c3nc4ccccc4[nH]3)sc2C1 ZINC000000501800 563653792 /nfs/dbraw/zinc/65/37/92/563653792.db2.gz WESROMKFLJWXKW-KKBVUKDESA-N 0 0 320.421 4.371 50 30 DIEARN CCCCCCCC(=O)Nc1cccc(-c2nncn2CC)c1 ZINC000102993724 563664596 /nfs/dbraw/zinc/66/45/96/563664596.db2.gz JUVFNEQIVTUODO-UHFFFAOYSA-N 0 0 314.433 4.264 50 30 DIEARN C#Cc1cccc(N(CC)Cc2nnc(-c3ccc(C)cc3)o2)c1 ZINC000103145784 563665405 /nfs/dbraw/zinc/66/54/05/563665405.db2.gz QDWGZZRAQZULIF-UHFFFAOYSA-N 0 0 317.392 4.053 50 30 DIEARN CCO[P@@](=O)(C#Cc1ccccc1)[C@](C)(O)c1ccccc1 ZINC000000547574 563669388 /nfs/dbraw/zinc/66/93/88/563669388.db2.gz CMJBTDQABTUOFJ-AVRDEDQJSA-N 0 0 314.321 4.175 50 30 DIEARN CCO[P@](=O)(C#Cc1ccccc1)[C@H](O)c1ccc(F)cc1 ZINC000000548003 563669406 /nfs/dbraw/zinc/66/94/06/563669406.db2.gz NUPBQEKAMMSXQM-HTAPYJJXSA-N 0 0 318.284 4.140 50 30 DIEARN COc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1 ZINC000000551306 563669983 /nfs/dbraw/zinc/66/99/83/563669983.db2.gz PMVMZHXCYPLPCF-UHFFFAOYSA-N 0 0 309.300 4.105 50 30 DIEARN O=C(C=CNc1ccc2c(c1)OCO2)c1ccc2ccccc2c1 ZINC000104702159 563674001 /nfs/dbraw/zinc/67/40/01/563674001.db2.gz MPTAZFVQEGHSHB-KTKRTIGZSA-N 0 0 317.344 4.377 50 30 DIEARN Cc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)c(Cl)c1 ZINC000044842772 563685054 /nfs/dbraw/zinc/68/50/54/563685054.db2.gz YJRVIYOABDNHHJ-VOTSOKGWSA-N 0 0 315.756 4.186 50 30 DIEARN C[C@@H](Nc1cccc(F)c1C#N)c1ccc(NC(=O)C2CC2)cc1 ZINC000045026802 563687624 /nfs/dbraw/zinc/68/76/24/563687624.db2.gz XINDCAXENJZVLV-GFCCVEGCSA-N 0 0 323.371 4.219 50 30 DIEARN C=CCOc1ccc(NC(=O)c2cc3cc(C)ccc3[nH]2)cc1 ZINC000049728909 563702566 /nfs/dbraw/zinc/70/25/66/563702566.db2.gz NSCRCGIHMHLPLM-UHFFFAOYSA-N 0 0 306.365 4.293 50 30 DIEARN CCOc1ccc(C(=O)Nc2sc(C)c(CC)c2C#N)cc1 ZINC000000311245 563708097 /nfs/dbraw/zinc/70/80/97/563708097.db2.gz IAODLLRSOBQAMD-UHFFFAOYSA-N 0 0 314.410 4.142 50 30 DIEARN O=C(NCc1ccncc1)c1cc(C2CC2)nc2ccccc21 ZINC000012324884 563714153 /nfs/dbraw/zinc/71/41/53/563714153.db2.gz LQCDZIVMBFVIRS-UHFFFAOYSA-N 0 0 303.365 4.012 50 30 DIEARN O=C(/C=C\Sc1ccccn1)c1ccc(Br)cc1 ZINC000012367773 563723272 /nfs/dbraw/zinc/72/32/72/563723272.db2.gz SAYIQTCKHKPWJV-NTMALXAHSA-N 0 0 320.211 4.333 50 30 DIEARN COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1 ZINC000000377314 563772941 /nfs/dbraw/zinc/77/29/41/563772941.db2.gz BDLGGHQCHYCZJY-UHFFFAOYSA-N 0 0 310.422 4.133 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253498949 563784600 /nfs/dbraw/zinc/78/46/00/563784600.db2.gz ILGPJZIKYMIGMU-VXAANUECSA-N 0 0 314.469 4.435 50 30 DIEARN O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccccc1Cl ZINC000000975811 563785938 /nfs/dbraw/zinc/78/59/38/563785938.db2.gz YVXHSTXXAFYIKA-UVTDQMKNSA-N 0 0 314.797 4.232 50 30 DIEARN C[C@H](NC(=O)C(C#N)=C(O)C=Cc1ccccc1)c1ccccc1 ZINC000082076711 563793410 /nfs/dbraw/zinc/79/34/10/563793410.db2.gz NDSQVRUYYIQDCW-PIJMTYBESA-N 0 0 318.376 4.126 50 30 DIEARN Cc1ccc(-n2cc(-c3ccccc3)nc2SCC#N)cc1 ZINC000012523643 563797816 /nfs/dbraw/zinc/79/78/16/563797816.db2.gz KPKQVEIAWPCFMX-UHFFFAOYSA-N 0 0 305.406 4.463 50 30 DIEARN Cc1ccc(-c2nc3c(C#N)c(-c4ccccc4)ccn3n2)cc1 ZINC000001389992 563813749 /nfs/dbraw/zinc/81/37/49/563813749.db2.gz BNDMBBJMHCGMJE-UHFFFAOYSA-N 0 0 310.360 4.243 50 30 DIEARN N#C[C@H](c1ccsc1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385459 563814726 /nfs/dbraw/zinc/81/47/26/563814726.db2.gz GARJBAYFPJBDRD-SECBINFHSA-N 0 0 302.708 4.471 50 30 DIEARN C=CCS[C@H](C)C(=O)Nc1ccc(NC(=O)CCCC)cc1 ZINC000055167262 563815979 /nfs/dbraw/zinc/81/59/79/563815979.db2.gz DBXJJHABWNWQGW-CYBMUJFWSA-N 0 0 320.458 4.062 50 30 DIEARN C=C(C)CNC(=S)N1CCC[C@H]1c1cccc2ccccc21 ZINC000084670826 563829934 /nfs/dbraw/zinc/82/99/34/563829934.db2.gz IBEMSLZPXDWNLV-SFHVURJKSA-N 0 0 310.466 4.427 50 30 DIEARN CCOc1cc(Cl)ccc1NC(=O)Nc1ccc(C#N)cc1 ZINC000084805017 563831427 /nfs/dbraw/zinc/83/14/27/563831427.db2.gz ZBAKKWDZVAWINK-UHFFFAOYSA-N 0 0 315.760 4.254 50 30 DIEARN C=C(C)[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 ZINC000006997045 563832093 /nfs/dbraw/zinc/83/20/93/563832093.db2.gz CQYYIONNPJXUFH-SFHVURJKSA-N 0 0 307.353 4.154 50 30 DIEARN C=CCc1cccc(C=Cc2cc(=O)c3ccccc3[nH]2)c1O ZINC000008685281 563835114 /nfs/dbraw/zinc/83/51/14/563835114.db2.gz LGICBOUKJBTSKN-VAWYXSNFSA-N 0 0 303.361 4.133 50 30 DIEARN C=C(C)CSc1ccccc1-c1nc(-c2cccnc2)no1 ZINC000012379184 563837350 /nfs/dbraw/zinc/83/73/50/563837350.db2.gz IEYOOCVGKVLTSV-UHFFFAOYSA-N 0 0 309.394 4.467 50 30 DIEARN C=C(C)COc1ccc(NC(=O)c2c(F)cccc2F)cc1 ZINC000012137911 563838238 /nfs/dbraw/zinc/83/82/38/563838238.db2.gz ILBBDFFWRGZXBU-UHFFFAOYSA-N 0 0 303.308 4.172 50 30 DIEARN C[C@@](O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1 ZINC000000048847 563840068 /nfs/dbraw/zinc/84/00/68/563840068.db2.gz VWDOKSJOANNYSL-OAQYLSRUSA-N 0 0 323.411 4.075 50 30 DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@H](C)C2)c1 ZINC000000287212 563840750 /nfs/dbraw/zinc/84/07/50/563840750.db2.gz CMDYEKITQVIURG-HNNXBMFYSA-N 0 0 300.446 4.396 50 30 DIEARN Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(C#N)cc1 ZINC000012927220 563854824 /nfs/dbraw/zinc/85/48/24/563854824.db2.gz MFZRUKFBRJMRSZ-UHFFFAOYSA-N 0 0 313.360 4.181 50 30 DIEARN Cc1ccc(C)c2sc(NC(=O)c3cccc(C#N)c3)nc21 ZINC000012950127 563858451 /nfs/dbraw/zinc/85/84/51/563858451.db2.gz QFDRTXYHTLZJRZ-UHFFFAOYSA-N 0 0 307.378 4.037 50 30 DIEARN Cc1ccc(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)cc1 ZINC000075283342 563862658 /nfs/dbraw/zinc/86/26/58/563862658.db2.gz NNQPOGIAOFQROD-UHFFFAOYSA-N 0 0 307.393 4.219 50 30 DIEARN N#Cc1cc2sc3ccccc3n2c1C(=O)c1ccccc1 ZINC000075279727 563862838 /nfs/dbraw/zinc/86/28/38/563862838.db2.gz KEXQTNBICXTFRT-UHFFFAOYSA-N 0 0 302.358 4.257 50 30 DIEARN CCSc1nc(-c2ccc(Br)cc2)ccc1C#N ZINC000000041181 563865277 /nfs/dbraw/zinc/86/52/77/563865277.db2.gz MQQRFXMPWYXFOR-UHFFFAOYSA-N 0 0 319.227 4.495 50 30 DIEARN Ic1ccccc1/C=N/C1CCCCC1 ZINC000043763755 563877177 /nfs/dbraw/zinc/87/71/77/563877177.db2.gz YSAWEJCQIMJZPE-XNTDXEJSSA-N 0 0 313.182 4.043 50 30 DIEARN CC(=NOC(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 ZINC000252640689 563877247 /nfs/dbraw/zinc/87/72/47/563877247.db2.gz YWKWQILRGUGLOM-UHFFFAOYSA-N 0 0 303.427 4.232 50 30 DIEARN Cc1ccc([C@@H]2C[C@@H]2C(=O)[C@H](C#N)c2nc3ccccc3o2)s1 ZINC000241653326 563880844 /nfs/dbraw/zinc/88/08/44/563880844.db2.gz PUFTYEUHILNDJN-AGIUHOORSA-N 0 0 322.389 4.178 50 30 DIEARN C[C@@H](CC#CCN1CCCC[C@H]1c1cccnc1)OC(C)(C)C ZINC000245238585 563881401 /nfs/dbraw/zinc/88/14/01/563881401.db2.gz UVYNJXMISCVARO-HKUYNNGSSA-N 0 0 314.473 4.206 50 30 DIEARN CC(C=NN1C(=S)N=NC1C1CCCCC1)=Cc1ccco1 ZINC000245241622 563881506 /nfs/dbraw/zinc/88/15/06/563881506.db2.gz LIJOPJXUBNHEIH-LLFMZYGCSA-N 0 0 316.430 4.145 50 30 DIEARN S=C1N=NC(C2CCCCC2)N1N=CC=Cc1ccccc1 ZINC000245240468 563881724 /nfs/dbraw/zinc/88/17/24/563881724.db2.gz VCVALGNZBFXITM-XKBVOMFJSA-N 0 0 312.442 4.162 50 30 DIEARN C=C(C)COc1ccc2c3ccc(OC)cc3c(=O)oc2c1C ZINC000000307807 563886929 /nfs/dbraw/zinc/88/69/29/563886929.db2.gz SCWBNWIYTVROLD-UHFFFAOYSA-N 0 0 310.349 4.218 50 30 biogenic DIEARN N#Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1Cl ZINC000006882211 563898403 /nfs/dbraw/zinc/89/84/03/563898403.db2.gz NIAZWGGXUHFZJR-UHFFFAOYSA-N 0 0 324.811 4.272 50 30 DIEARN N#Cc1ccc(OCc2cc3c(c(Cl)c2)OCO3)c(Cl)c1 ZINC000036393049 563898433 /nfs/dbraw/zinc/89/84/33/563898433.db2.gz BAFNAIRHEBJCSE-UHFFFAOYSA-N 0 0 322.147 4.173 50 30 DIEARN C=C(C)CSc1nc2sccc2c(=O)n1-c1ccccc1 ZINC000006907476 563899188 /nfs/dbraw/zinc/89/91/88/563899188.db2.gz SXIKCSLXBOCYTP-UHFFFAOYSA-N 0 0 314.435 4.115 50 30 DIEARN COc1ccc(OC)c(C=NNc2cc(C)c3ccccc3n2)c1 ZINC000006897353 563899295 /nfs/dbraw/zinc/89/92/95/563899295.db2.gz PSOHSGQWZCQQPA-UDWIEESQSA-N 0 0 321.380 4.006 50 30 DIEARN O=C1NC(=Nc2ccc(Cl)cc2)SC1=Cc1cccnc1 ZINC000006926607 563899695 /nfs/dbraw/zinc/89/96/95/563899695.db2.gz PWCYUVLMMDYHQN-JYRVWZFOSA-N 0 0 315.785 4.467 50 30 DIEARN COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)c(OC)c1 ZINC000007066381 563902421 /nfs/dbraw/zinc/90/24/21/563902421.db2.gz LPRUFFYPROQUDJ-CMDGGOBGSA-N 0 0 320.747 4.392 50 30 DIEARN N#Cc1ccc(COC(=O)c2csc(-c3ccccc3)n2)cc1 ZINC000007162031 563903856 /nfs/dbraw/zinc/90/38/56/563903856.db2.gz PDOATKOEHOWKOK-UHFFFAOYSA-N 0 0 320.373 4.039 50 30 DIEARN CCCCNc1oc(/C=C/c2ccc(OCC)cc2)nc1C#N ZINC000007261761 563904894 /nfs/dbraw/zinc/90/48/94/563904894.db2.gz LKQFGEGVSLEIGW-DHZHZOJOSA-N 0 0 311.385 4.327 50 30 DIEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC)n2)cc1 ZINC000007275875 563905187 /nfs/dbraw/zinc/90/51/87/563905187.db2.gz UULATMNZXMRAKT-UHFFFAOYSA-N 0 0 324.327 4.370 50 30 DIEARN O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(Cl)cc1 ZINC000013476316 563909761 /nfs/dbraw/zinc/90/97/61/563909761.db2.gz PSJPEWUWJQXGMU-UVTDQMKNSA-N 0 0 314.797 4.232 50 30 DIEARN N#CCc1ccc(OC(=O)c2cc3c(s2)CCCCC3)cc1 ZINC000014597575 563910578 /nfs/dbraw/zinc/91/05/78/563910578.db2.gz LZVCZBFKQISZPJ-UHFFFAOYSA-N 0 0 311.406 4.302 50 30 DIEARN N#Cc1ccsc1NC(=O)c1cc2c(s1)CCCCC2 ZINC000014626767 563910794 /nfs/dbraw/zinc/91/07/94/563910794.db2.gz BAGFCWHZMUFVJR-UHFFFAOYSA-N 0 0 302.424 4.202 50 30 DIEARN N#C[C@@H](C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1 ZINC000054430062 563913832 /nfs/dbraw/zinc/91/38/32/563913832.db2.gz PWGYRGCKZXXJDU-CQSZACIVSA-N 0 0 320.314 4.023 50 30 DIEARN Cc1csc(C(C#N)C(=O)CCc2ccc3ccccc3c2)n1 ZINC000054428351 563913857 /nfs/dbraw/zinc/91/38/57/563913857.db2.gz RECLMSYOFQNEIL-KRWDZBQOSA-N 0 0 320.417 4.414 50 30 DIEARN CC(=NOCc1ccccc1)c1nc(-c2ccccc2)[nH]c1C ZINC000252474813 563915595 /nfs/dbraw/zinc/91/55/95/563915595.db2.gz MSMZRCJDHHTTAK-UHFFFAOYSA-N 0 0 305.381 4.326 50 30 DIEARN CN(C)c1ccc(C=Nc2cc(Cl)c(N)c(Cl)c2)cc1 ZINC000252589059 563917245 /nfs/dbraw/zinc/91/72/45/563917245.db2.gz AGPZONUMMSVPMY-UHFFFAOYSA-N 0 0 308.212 4.392 50 30 DIEARN CCN1C(=O)/C(=C\c2cccc(O)c2)SC1=Nc1ccccc1 ZINC000252593795 563917333 /nfs/dbraw/zinc/91/73/33/563917333.db2.gz BMARLBPBPXXXEX-UXXGDZGPSA-N 0 0 324.405 4.016 50 30 DIEARN CON=Cc1c(-c2ccccc2)nc2sc3ccccc3n12 ZINC000252598423 563917368 /nfs/dbraw/zinc/91/73/68/563917368.db2.gz DAEVUNVBTGDIMH-UHFFFAOYSA-N 0 0 307.378 4.196 50 30 DIEARN Oc1ccccc1C=Nc1ncccc1OCc1ccccc1 ZINC000252600230 563917448 /nfs/dbraw/zinc/91/74/48/563917448.db2.gz DPDOHSGHJMNTFL-UHFFFAOYSA-N 0 0 304.349 4.117 50 30 DIEARN COc1ccc(OC)c(N=Cc2c(O)cc(C)c(Cl)c2C)c1 ZINC000252619981 563918327 /nfs/dbraw/zinc/91/83/27/563918327.db2.gz LVJIQGLTOADGGP-UHFFFAOYSA-N 0 0 319.788 4.430 50 30 DIEARN O=C(Nc1ccc(N=Cc2ccccc2O)cc1)c1ccccc1 ZINC000252619425 563918362 /nfs/dbraw/zinc/91/83/62/563918362.db2.gz LPBCLDUJLFHRLN-UHFFFAOYSA-N 0 0 316.360 4.395 50 30 DIEARN C[C@@H]1CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 ZINC000252626276 563919351 /nfs/dbraw/zinc/91/93/51/563919351.db2.gz QZQMRHWXUFKJAW-SNVBAGLBSA-N 0 0 320.349 4.117 50 30 DIEARN COc1ccc(Cl)cc1NC(=O)ON=C(Cl)C(C)C ZINC000252627720 563919554 /nfs/dbraw/zinc/91/95/54/563919554.db2.gz SAERCGDIGOQNCX-UHFFFAOYSA-N 0 0 305.161 4.105 50 30 DIEARN C=CCNc1nc(C(=O)O[C@@H](C)c2ccccc2Cl)cs1 ZINC000007814583 563919970 /nfs/dbraw/zinc/91/99/70/563919970.db2.gz RCLZVDUUZKZEGW-JTQLQIEISA-N 0 0 322.817 4.312 50 30 DIEARN C(=Nc1ccc2c(c1)OCO2)c1ccc(N2CCCCC2)cc1 ZINC000252632044 563919975 /nfs/dbraw/zinc/91/99/75/563919975.db2.gz VPBVRXJFFRRTEI-UHFFFAOYSA-N 0 0 308.381 4.156 50 30 DIEARN Cc1[nH]c2ccccc2c1C=Nc1nnc(C(F)(F)F)s1 ZINC000252636761 563920260 /nfs/dbraw/zinc/92/02/60/563920260.db2.gz XMKYXIUHEUCRTM-UHFFFAOYSA-N 0 0 310.304 4.097 50 30 DIEARN Cc1c(Cl)cccc1Nc1nnc(SCCC#N)s1 ZINC000008353714 563920984 /nfs/dbraw/zinc/92/09/84/563920984.db2.gz KAHKPJRIZZFCDF-UHFFFAOYSA-N 0 0 310.835 4.249 50 30 DIEARN N#Cc1cc2c(cc1C#N)N1CCCc3c(Cl)ccc(c31)O2 ZINC000000094498 563926623 /nfs/dbraw/zinc/92/66/23/563926623.db2.gz QQHUNJBGKUAOLJ-UHFFFAOYSA-N 0 0 307.740 4.273 50 30 DIEARN CC(C)(C)c1ccccc1NC(=O)NCc1ccc(C#N)cc1 ZINC000000158060 563926670 /nfs/dbraw/zinc/92/66/70/563926670.db2.gz XXHVVHHVECDQOT-UHFFFAOYSA-N 0 0 307.397 4.177 50 30 DIEARN Cc1sc(NC(=O)/C=C/c2ccc(F)cc2)c(C#N)c1C ZINC000000291562 563926737 /nfs/dbraw/zinc/92/67/37/563926737.db2.gz GKAAIDQPQYKYPB-VMPITWQZSA-N 0 0 300.358 4.028 50 30 DIEARN CCOc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1 ZINC000000467698 563926815 /nfs/dbraw/zinc/92/68/15/563926815.db2.gz FMTSGSSQHGVHDZ-UHFFFAOYSA-N 0 0 311.366 4.417 50 30 aggregator DIEARN CCC[C@H](C#N)N(C)C(=O)c1sc2cccc(F)c2c1C ZINC000253630098 563926899 /nfs/dbraw/zinc/92/68/99/563926899.db2.gz CMRXNJHLOCMHKF-LLVKDONJSA-N 0 0 304.390 4.113 50 30 DIEARN CCCc1cc(N2CCCCC2)n2c3ccccc3nc2c1C#N ZINC000000409565 563926926 /nfs/dbraw/zinc/92/69/26/563926926.db2.gz KZSCZCXBKQGHFT-UHFFFAOYSA-N 0 0 318.424 4.302 50 30 DIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCc3ccccc3)sc2C1 ZINC000000483121 563927045 /nfs/dbraw/zinc/92/70/45/563927045.db2.gz HCHBISJVMWBAQN-CYBMUJFWSA-N 0 0 324.449 4.316 50 30 DIEARN N#Cc1ccc(-c2ccncc2)nc1SCCc1ccccc1 ZINC000067604214 563928250 /nfs/dbraw/zinc/92/82/50/563928250.db2.gz QOVYXEPYGQQFQC-UHFFFAOYSA-N 0 0 317.417 4.350 50 30 DIEARN Cc1ccc(NC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)cc1 ZINC000002449285 563928729 /nfs/dbraw/zinc/92/87/29/563928729.db2.gz JRELFODHLXQQEC-UHFFFAOYSA-N 0 0 319.404 4.315 50 30 DIEARN Cc1nnc(Nc2ccc(N3CCCCCC3)cc2)c(C#N)c1C ZINC000095349221 563931180 /nfs/dbraw/zinc/93/11/80/563931180.db2.gz QFPKJSKPMVJDIF-UHFFFAOYSA-N 0 0 321.428 4.089 50 30 DIEARN N#CCc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 ZINC000002512647 563938437 /nfs/dbraw/zinc/93/84/37/563938437.db2.gz LRIYMJABROKOIU-UHFFFAOYSA-N 0 0 304.393 4.203 50 30 DIEARN N#Cc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)c1 ZINC000002621629 563939560 /nfs/dbraw/zinc/93/95/60/563939560.db2.gz JFFARQHYVAIUNA-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN N#Cc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1 ZINC000002640609 563939866 /nfs/dbraw/zinc/93/98/66/563939866.db2.gz AHQMCTDLUNCSDZ-UHFFFAOYSA-N 0 0 320.373 4.039 50 30 DIEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1ccc(F)cc1 ZINC000002661317 563940191 /nfs/dbraw/zinc/94/01/91/563940191.db2.gz DYYCMVLCRQMVCX-UHFFFAOYSA-N 0 0 320.776 4.082 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 ZINC000002737843 563940603 /nfs/dbraw/zinc/94/06/03/563940603.db2.gz IDXWZTYQJJBUQB-UHFFFAOYSA-N 0 0 300.383 4.042 50 30 DIEARN CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C#N ZINC000002806690 563940883 /nfs/dbraw/zinc/94/08/83/563940883.db2.gz HQOFKIIWHQOSCI-RMKNXTFCSA-N 0 0 314.385 4.282 50 30 DIEARN CC1=CC(=NNC(=S)Nc2ccccc2C(F)(F)F)CC1 ZINC000254700875 563940951 /nfs/dbraw/zinc/94/09/51/563940951.db2.gz YPEYOLUOCRLOSH-UHFFFAOYSA-N 0 0 313.348 4.088 50 30 DIEARN CCCc1cc(=O)oc2cc(OCc3ccc(C#N)cc3)ccc12 ZINC000003252304 563943340 /nfs/dbraw/zinc/94/33/40/563943340.db2.gz XUVBPVUGMCAULV-UHFFFAOYSA-N 0 0 319.360 4.196 50 30 DIEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 ZINC000606422476 563944713 /nfs/dbraw/zinc/94/47/13/563944713.db2.gz SVPACACAQOIBJZ-UHFFFAOYSA-N 0 0 303.365 4.200 50 30 DIEARN N#Cc1cccc(C(=O)N[C@H](c2cccs2)C2CCCC2)c1 ZINC000031805619 563944785 /nfs/dbraw/zinc/94/47/85/563944785.db2.gz VUVZZRXIDMHNLS-KRWDZBQOSA-N 0 0 310.422 4.281 50 30 DIEARN C[C@@H]1CC(=O)c2c1c(Cl)ccc2OCc1cccc(C#N)c1 ZINC000031856987 563945016 /nfs/dbraw/zinc/94/50/16/563945016.db2.gz SRJOTXYUFXQFKZ-LLVKDONJSA-N 0 0 311.768 4.481 50 30 DIEARN N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)cc1 ZINC000008262986 563947274 /nfs/dbraw/zinc/94/72/74/563947274.db2.gz SNRYXDDVELNGIR-QGZVFWFLSA-N 0 0 310.784 4.093 50 30 DIEARN N#Cc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)cc1 ZINC000008262994 563947323 /nfs/dbraw/zinc/94/73/23/563947323.db2.gz SNRYXDDVELNGIR-KRWDZBQOSA-N 0 0 310.784 4.093 50 30 DIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N[C@H](C)CC)o2)cc1 ZINC000008326056 563947803 /nfs/dbraw/zinc/94/78/03/563947803.db2.gz AMNHFNVKSJOUIS-RUNBWSAHSA-N 0 0 311.385 4.326 50 30 DIEARN CC(C)c1ccc(CN(C(=O)c2cccc(C#N)c2)C2CC2)cc1 ZINC000008357452 563948009 /nfs/dbraw/zinc/94/80/09/563948009.db2.gz LAPSZQVOBFPHFN-UHFFFAOYSA-N 0 0 318.420 4.486 50 30 DIEARN Cc1cnc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)s1 ZINC000008750496 563950534 /nfs/dbraw/zinc/95/05/34/563950534.db2.gz HLIMMAKDJUDEOA-UHFFFAOYSA-N 0 0 318.401 4.104 50 30 DIEARN Cc1ccc(N(CCC#N)C(=O)c2cc3nc(C)ccc3o2)cc1 ZINC000069874720 563955257 /nfs/dbraw/zinc/95/52/57/563955257.db2.gz FANULJPNHUSQPD-UHFFFAOYSA-N 0 0 319.364 4.005 50 30 DIEARN N#Cc1c(CN2CCCSc3ccccc32)cn2ccccc12 ZINC000070038281 563955860 /nfs/dbraw/zinc/95/58/60/563955860.db2.gz GRHICYMDEKWYST-UHFFFAOYSA-N 0 0 319.433 4.313 50 30 DIEARN Cc1csc(-c2ccc(C(=O)[C@H](C#N)c3ccccn3)cc2)n1 ZINC000071849867 563959310 /nfs/dbraw/zinc/95/93/10/563959310.db2.gz RJRXNCSMBWJAFF-OAHLLOKOSA-N 0 0 319.389 4.004 50 30 DIEARN Oc1cccc(-c2csc(N=NCc3cccc(F)c3)n2)c1 ZINC000008513140 563960182 /nfs/dbraw/zinc/96/01/82/563960182.db2.gz OBKBFCCEYOYBQW-GIJQJNRQSA-N 0 0 313.357 4.101 50 30 DIEARN COc1ccc(C=Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000252460075 568413663 /nfs/dbraw/zinc/41/36/63/568413663.db2.gz BKRRPZUBSJTKAJ-UHFFFAOYSA-N 0 0 320.732 4.016 50 30 DIEARN CC(C)Sc1cccc(Cl)c1/C=C/C(=O)c1cnn(C)c1 ZINC000170605440 1038125567 /nfs/dbraw/zinc/12/55/67/1038125567.db2.gz QYTUORJMTCLRMW-BQYQJAHWSA-N 0 0 320.845 4.470 50 30 DIEARN N#Cc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 ZINC000013141577 1040580558 /nfs/dbraw/zinc/58/05/58/1040580558.db2.gz SIUPXXZUKBKWSR-AATRIKPKSA-N 0 0 318.195 4.278 50 30 DIEARN Cc1ccc(C(=O)/C=C\c2ccc(OCc3ccccn3)cc2)o1 ZINC000098008665 1041347266 /nfs/dbraw/zinc/34/72/66/1041347266.db2.gz FRYBTUIQHFKFSS-FLIBITNWSA-N 0 0 319.360 4.458 50 30 DIEARN CNc1ccc(/C=C\C(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-] ZINC000208047409 1041392285 /nfs/dbraw/zinc/39/22/85/1041392285.db2.gz VYXUZTIUJIMUEF-HYXAFXHYSA-N 0 0 322.773 4.248 50 30 DIEARN C[C@H](Cc1ccccc1)NC=C1C=C(c2ccccc2)SC1=O ZINC000105545428 1041725183 /nfs/dbraw/zinc/72/51/83/1041725183.db2.gz NUILLKOTWNYRBT-SULWINFOSA-N 0 0 321.445 4.406 50 30 DIEARN Cc1noc(C)c1[C@@H](C)CNC(=O)c1csc(C(C)(C)C)n1 ZINC000330420494 1041746562 /nfs/dbraw/zinc/74/65/62/1041746562.db2.gz XTEZIZBQIJJXSV-VIFPVBQESA-N 0 0 321.446 4.154 50 30 DIEARN CC(/C=C/c1ccccc1)=N/OC(=O)[C@H]1C[C@@H]1c1ccccc1 ZINC000004963490 1042118845 /nfs/dbraw/zinc/11/88/45/1042118845.db2.gz QGDFTAUHQOJSKP-WHVMTYFRSA-N 0 0 305.377 4.423 50 30 DIEARN C=C(C)C[C@H](C)C(=O)N1CCC2(CC1)c1ccccc1N=C2C ZINC000585126882 1042242682 /nfs/dbraw/zinc/24/26/82/1042242682.db2.gz KNDKKRFMIWWWHX-HNNXBMFYSA-N 0 0 310.441 4.255 50 30 DIEARN N#CC1(C(=O)N2CCCCc3cc(Cl)ccc32)CCCC1 ZINC000598875290 1044400934 /nfs/dbraw/zinc/40/09/34/1044400934.db2.gz 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N#C[C@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000001401613 180861937 /nfs/dbraw/zinc/86/19/37/180861937.db2.gz UKPOEKIFKHNIOV-LLVKDONJSA-N 0 0 312.678 4.115 50 30 DIEARN N#Cc1ccc(-c2csc(NC(=O)c3ccccc3F)n2)cc1 ZINC000001512027 180870518 /nfs/dbraw/zinc/87/05/18/180870518.db2.gz LVDXEYZNJBASSG-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN C#CCOc1ccc(-c2nc3ccccc3s2)cc1OCC ZINC000002146218 180912338 /nfs/dbraw/zinc/91/23/38/180912338.db2.gz IVDFFVIBKOSZGQ-UHFFFAOYSA-N 0 0 309.390 4.374 50 30 DIEARN N#Cc1ccc(Oc2nc(-c3ccccn3)nc3ccccc32)cc1 ZINC000002444522 180924347 /nfs/dbraw/zinc/92/43/47/180924347.db2.gz MULGWXJPHDDAKX-UHFFFAOYSA-N 0 0 324.343 4.356 50 30 DIEARN N#Cc1c(NC(=O)c2cccc(Cl)c2)sc2c1CCCC2 ZINC000002485661 180927241 /nfs/dbraw/zinc/92/72/41/180927241.db2.gz ZARNPCPENDKBBH-UHFFFAOYSA-N 0 0 316.813 4.404 50 30 DIEARN N#Cc1ncc(C(F)(F)F)cc1OCc1ccccc1Cl ZINC000003047626 180978459 /nfs/dbraw/zinc/97/84/59/180978459.db2.gz QOBJUGPCXMLVCA-UHFFFAOYSA-N 0 0 312.678 4.204 50 30 DIEARN CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000003305171 181002416 /nfs/dbraw/zinc/00/24/16/181002416.db2.gz ARKJDJNBJFPCCH-UHFFFAOYSA-N 0 0 322.408 4.263 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 ZINC000003307268 181003008 /nfs/dbraw/zinc/00/30/08/181003008.db2.gz QYJFUSSRNMRBAG-UHFFFAOYSA-N 0 0 312.372 4.401 50 30 DIEARN CSC(SC)=C1CC/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000003351216 181010618 /nfs/dbraw/zinc/01/06/18/181010618.db2.gz QXATYSASODMCQI-ACCUITESSA-N 0 0 319.495 4.437 50 30 DIEARN Cc1csc(N(C(=O)c2ccc(C#N)cc2)c2ccccc2)n1 ZINC000003420929 181017672 /nfs/dbraw/zinc/01/76/72/181017672.db2.gz CXKWETBAXJVOHO-UHFFFAOYSA-N 0 0 319.389 4.302 50 30 DIEARN C[C@H](C#N)Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000003465741 181024527 /nfs/dbraw/zinc/02/45/27/181024527.db2.gz YSQATPGUTRRYFK-GFCCVEGCSA-N 0 0 324.384 4.078 50 30 DIEARN N#Cc1ccc(COC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000003555978 181033839 /nfs/dbraw/zinc/03/38/39/181033839.db2.gz XJTYLAVJYMYCBR-UHFFFAOYSA-N 0 0 306.148 4.222 50 30 DIEARN N#Cc1ccccc1COc1ncnc2sc3c(c21)CCCC3 ZINC000003599543 181039101 /nfs/dbraw/zinc/03/91/01/181039101.db2.gz FGKJEIUKMWQAGT-UHFFFAOYSA-N 0 0 321.405 4.021 50 30 DIEARN Cc1ccc([C@@H]2CC(=O)C=C(NCCc3ccccc3)C2)cc1 ZINC000003899633 181054202 /nfs/dbraw/zinc/05/42/02/181054202.db2.gz ALZVXGOQCYTHEU-IBGZPJMESA-N 0 0 305.421 4.158 50 30 DIEARN C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]21C ZINC000003979069 181059396 /nfs/dbraw/zinc/05/93/96/181059396.db2.gz CLGDBTZPPRVUII-OCBLOMHFSA-N 0 0 306.490 4.473 50 30 DIEARN COc1ccccc1/C=C/C(=O)c1cc2c(nc1C)CCCC2 ZINC000003997695 181060487 /nfs/dbraw/zinc/06/04/87/181060487.db2.gz YDPLCTYTBUUCLR-VAWYXSNFSA-N 0 0 307.393 4.174 50 30 DIEARN Cc1nc(-c2ccccn2)sc1C(=O)/C=C/c1ccccc1 ZINC000004014264 181062235 /nfs/dbraw/zinc/06/22/35/181062235.db2.gz GWEHMBUQINDNDP-ZHACJKMWSA-N 0 0 306.390 4.410 50 30 DIEARN C=C(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21 ZINC000004094845 181072352 /nfs/dbraw/zinc/07/23/52/181072352.db2.gz PBCJQKNFXJGRMY-UHFFFAOYSA-N 0 0 308.381 4.200 50 30 DIEARN Cc1cccc(-c2nc(SCC#N)c(C#N)c3c2CCCC3)c1 ZINC000004052153 181067573 /nfs/dbraw/zinc/06/75/73/181067573.db2.gz YKTXTOSSTZDQBV-UHFFFAOYSA-N 0 0 319.433 4.423 50 30 DIEARN C[C@H](OC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1 ZINC000004174103 181081455 /nfs/dbraw/zinc/08/14/55/181081455.db2.gz RLPBYAWJFCCERV-NSHDSACASA-N 0 0 308.362 4.086 50 30 DIEARN Cc1c2c(n3c4ccccc4nc3c1C#N)N(CCC(C)C)CC2 ZINC000004170440 181081495 /nfs/dbraw/zinc/08/14/95/181081495.db2.gz MJZIRBJKNFZIKR-UHFFFAOYSA-N 0 0 318.424 4.076 50 30 DIEARN O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccco1 ZINC000004159633 181079862 /nfs/dbraw/zinc/07/98/62/181079862.db2.gz GLSDMSVHUBQMOX-VQHVLOKHSA-N 0 0 309.277 4.344 50 30 DIEARN N#Cc1ccc(OCCCCCCOc2ccc(C#N)cc2)cc1 ZINC000004181922 181082699 /nfs/dbraw/zinc/08/26/99/181082699.db2.gz NSIXQDMKFBNVGX-UHFFFAOYSA-N 0 0 320.392 4.448 50 30 DIEARN Cc1ccc2occ(/C=C/C(=O)c3ccc(F)cc3)c(=O)c2c1 ZINC000004348893 181100929 /nfs/dbraw/zinc/10/09/29/181100929.db2.gz XQROKWQPVMDHNK-VMPITWQZSA-N 0 0 308.308 4.137 50 30 DIEARN C=CCSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000004357282 181101636 /nfs/dbraw/zinc/10/16/36/181101636.db2.gz XWVZPPHEAPKCRG-UHFFFAOYSA-N 0 0 311.385 4.352 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)C[C@H](C)CC3 ZINC000004419880 181108783 /nfs/dbraw/zinc/10/87/83/181108783.db2.gz DIJQWTHAHBNZKG-SECBINFHSA-N 0 0 305.472 4.067 50 30 DIEARN Cc1sc(/N=C/N(C)C)c(C(=O)c2ccc(Cl)cc2)c1C ZINC000004394430 181106739 /nfs/dbraw/zinc/10/67/39/181106739.db2.gz BVFUAIQUGDCRRB-GIJQJNRQSA-N 0 0 320.845 4.471 50 30 DIEARN Fc1cccc(Cl)c1C=NNc1ccc(C(F)(F)F)cn1 ZINC000004455929 181110801 /nfs/dbraw/zinc/11/08/01/181110801.db2.gz GVDGYWUEQAISFE-IFRROFPPSA-N 0 0 317.673 4.339 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccccc2)cc1Br ZINC000004582762 181126657 /nfs/dbraw/zinc/12/66/57/181126657.db2.gz IRUUFCAZUACITC-VQHVLOKHSA-N 0 0 317.182 4.354 50 30 DIEARN CCc1ccc(CN=Nc2ncnc3sc(C)c(C)c32)cc1 ZINC000004680467 181136240 /nfs/dbraw/zinc/13/62/40/181136240.db2.gz GYWMHAODJRPDHF-AWQFTUOYSA-N 0 0 310.426 4.317 50 30 DIEARN C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004683790 181136488 /nfs/dbraw/zinc/13/64/88/181136488.db2.gz BRQAXEKVGOTNJM-HLXURNFRSA-N 0 0 300.442 4.045 50 30 in-vitro DIEARN CC(Nc1ccc(C)cc1)=C1C(=O)CC(c2ccccc2)CC1=O ZINC000004741322 181145218 /nfs/dbraw/zinc/14/52/18/181145218.db2.gz WJVKAMGWUPQLRQ-UHFFFAOYSA-N 0 0 319.404 4.397 50 30 DIEARN N#C[C@]1(Br)C(=N)c2ccccc2CC12CCCCC2 ZINC000004791051 181152282 /nfs/dbraw/zinc/15/22/82/181152282.db2.gz OFHHCHHOQPGGML-INIZCTEOSA-N 0 0 317.230 4.218 50 30 DIEARN CC(=O)O/N=C(\C)c1cc(C(C)(C)C)cc2c1CCC2(C)C ZINC000004785438 181152098 /nfs/dbraw/zinc/15/20/98/181152098.db2.gz VDZKHCSNXACETC-UDWIEESQSA-N 0 0 301.430 4.495 50 30 DIEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)c1ccccc1C ZINC000004807984 181154091 /nfs/dbraw/zinc/15/40/91/181154091.db2.gz JBRFOIIIMDESKJ-UHFFFAOYSA-N 0 0 315.756 4.138 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004829475 181158335 /nfs/dbraw/zinc/15/83/35/181158335.db2.gz NDGDVEOEJUFRCV-YCRREMRBSA-N 0 0 317.728 4.153 50 30 DIEARN C=CCOc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 ZINC000004858479 181164278 /nfs/dbraw/zinc/16/42/78/181164278.db2.gz XJGKNNRDKKDJRY-CQSZACIVSA-N 0 0 313.422 4.371 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc2ccccc21 ZINC000004915029 181172413 /nfs/dbraw/zinc/17/24/13/181172413.db2.gz WALPFNQPXAMNAV-MRXNPFEDSA-N 0 0 319.404 4.087 50 30 DIEARN C/C(=N\N=C(/C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000004947588 181178148 /nfs/dbraw/zinc/17/81/48/181178148.db2.gz SDNURKFOVFIYEM-YHARCJFQSA-N 0 0 322.456 4.052 50 30 DIEARN Cc1nc(-c2ccccc2)nc(NN=Cc2ccccc2F)c1C ZINC000004947162 181177621 /nfs/dbraw/zinc/17/76/21/181177621.db2.gz UCERJDLYNPDCBP-CIAFOILYSA-N 0 0 320.371 4.346 50 30 DIEARN CCc1ccc(-c2ccc(C(=O)Nc3ccc(C#N)cn3)o2)cc1 ZINC000074729838 191353709 /nfs/dbraw/zinc/35/37/09/191353709.db2.gz XXXYLAOADWUUCO-UHFFFAOYSA-N 0 0 317.348 4.028 50 30 DIEARN CN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 ZINC000004995980 181187179 /nfs/dbraw/zinc/18/71/79/181187179.db2.gz ULIJMUFRLZVTBX-CPNJWEJPSA-N 0 0 321.336 4.325 50 30 DIEARN O=C(/C=C/c1ccc(F)cc1)c1ccccc1Br ZINC000005128706 181207049 /nfs/dbraw/zinc/20/70/49/181207049.db2.gz NTZGMCDZGVDFLJ-JXMROGBWSA-N 0 0 305.146 4.484 50 30 DIEARN Cc1cc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c(C)s1 ZINC000005156290 181211129 /nfs/dbraw/zinc/21/11/29/181211129.db2.gz BMTGMFFLYDJBRH-HWKANZROSA-N 0 0 300.379 4.032 50 30 DIEARN COc1cc(C#N)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000005198604 181215430 /nfs/dbraw/zinc/21/54/30/181215430.db2.gz IMCHJMVZMBSDIT-UHFFFAOYSA-N 0 0 308.164 4.453 50 30 DIEARN C=CCSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 ZINC000005220187 181218531 /nfs/dbraw/zinc/21/85/31/181218531.db2.gz VRCGRTQBTQNVTF-UHFFFAOYSA-N 0 0 322.433 4.281 50 30 DIEARN Cc1ccc(-c2nnc(SCc3ccccc3C#N)o2)cc1 ZINC000005229068 181219228 /nfs/dbraw/zinc/21/92/28/181219228.db2.gz LEGUXYUMNCNOGZ-UHFFFAOYSA-N 0 0 307.378 4.209 50 30 DIEARN Nc1cc(Cl)cc(NC2=CC(=O)C[C@H](c3ccccc3)C2)c1 ZINC000005279701 181225713 /nfs/dbraw/zinc/22/57/13/181225713.db2.gz VVCGEHCTPPYGAF-CYBMUJFWSA-N 0 0 312.800 4.365 50 30 DIEARN Cc1ccc(F)cc1/N=C/c1cc(Br)ccc1O ZINC000005287300 181226400 /nfs/dbraw/zinc/22/64/00/181226400.db2.gz PRVHEOVRDFSYEO-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN Fc1ccccc1-c1ccc(C=NN=c2[nH]c3ccccc3[nH]2)o1 ZINC000005456641 181245604 /nfs/dbraw/zinc/24/56/04/181245604.db2.gz LHFWMINOWZHNGG-RGVLZGJSSA-N 0 0 320.327 4.408 50 30 DIEARN Cc1noc2c1[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005559844 181257197 /nfs/dbraw/zinc/25/71/97/181257197.db2.gz KVCMMQWFUKZXPL-INIZCTEOSA-N 0 0 308.381 4.184 50 30 DIEARN Brc1ccc(C=NN=c2[nH]c3ccccc3s2)o1 ZINC000005605073 181263054 /nfs/dbraw/zinc/26/30/54/181263054.db2.gz IYQAKQUAKHPSLG-VGOFMYFVSA-N 0 0 322.187 4.098 50 30 DIEARN C=CCn1c2ccccc2nc1SCc1cn2ccccc2n1 ZINC000005618890 181264682 /nfs/dbraw/zinc/26/46/82/181264682.db2.gz UMGDRTIQQPWVKR-UHFFFAOYSA-N 0 0 320.421 4.162 50 30 DIEARN CC(N[C@H]1CCC[C@@H]1Cc1ccco1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000005638430 181267164 /nfs/dbraw/zinc/26/71/64/181267164.db2.gz OUDJFFXQVMRUTG-PCUGDJBRSA-N 0 0 313.441 4.099 50 30 biogenic DIEARN CC(N[C@@H]1CCC[C@H]1Cc1ccco1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000005638428 181267186 /nfs/dbraw/zinc/26/71/86/181267186.db2.gz OUDJFFXQVMRUTG-NJUYANCESA-N 0 0 313.441 4.099 50 30 biogenic DIEARN N#Cc1ccsc1NC(=O)CSc1cccc(Cl)c1 ZINC000005671214 181270199 /nfs/dbraw/zinc/27/01/99/181270199.db2.gz FEBWLUQZNNLITB-UHFFFAOYSA-N 0 0 308.815 4.004 50 30 DIEARN CNc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-] ZINC000005692906 181273392 /nfs/dbraw/zinc/27/33/92/181273392.db2.gz FJEXKZKVHVRBIQ-VQHVLOKHSA-N 0 0 322.320 4.279 50 30 DIEARN N=C1NC(=Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21 ZINC000005731776 181278491 /nfs/dbraw/zinc/27/84/91/181278491.db2.gz QROZJKHQJHQABJ-UHFFFAOYSA-N 0 0 323.705 4.156 50 30 DIEARN C[C@H](C#N)Sc1nnc(-c2ccco2)n1C1CCCCC1 ZINC000005866733 181290908 /nfs/dbraw/zinc/29/09/08/181290908.db2.gz IDEBFVSBQJZSSA-LLVKDONJSA-N 0 0 302.403 4.047 50 30 DIEARN COc1ccc2c(c1)CC/C(=C/C=C\c1ccccc1OC)C2=O ZINC000005908907 181295339 /nfs/dbraw/zinc/29/53/39/181295339.db2.gz QNWDCJDPNUAPFW-GOIYAPCLSA-N 0 0 320.388 4.473 50 30 DIEARN COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1OC ZINC000089464850 192794808 /nfs/dbraw/zinc/79/48/08/192794808.db2.gz QWRRAOPDXMILAB-UHFFFAOYSA-N 0 0 322.389 4.366 50 30 DIEARN Cc1ccc(NN=C2C=C(c3ccccc3)SC2=O)c(C)c1 ZINC000006130778 181315990 /nfs/dbraw/zinc/31/59/90/181315990.db2.gz YZLFJJVQPSQQKW-SILNSSARSA-N 0 0 308.406 4.386 50 30 DIEARN CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(Cl)c(C)c3)cc21 ZINC000006268024 181323998 /nfs/dbraw/zinc/32/39/98/181323998.db2.gz SROVBKHHLXJYRF-LGTIGEJYSA-N 0 0 315.804 4.038 50 30 DIEARN CCCC[C@@]1(C(=O)OCC)O[C@@H]1c1ccc(OC(C)C)cc1 ZINC000006273895 181325012 /nfs/dbraw/zinc/32/50/12/181325012.db2.gz QDNMPGDWRPAEKP-SJLPKXTDSA-N 0 0 306.402 4.037 50 30 DIEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cccc(-n2cccc2)c1 ZINC000006277099 181325976 /nfs/dbraw/zinc/32/59/76/181325976.db2.gz MTCLUSMDDKYHPG-MDZDMXLPSA-N 0 0 318.332 4.282 50 30 DIEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CC#N)sc2C1 ZINC000006396940 181337206 /nfs/dbraw/zinc/33/72/06/181337206.db2.gz DGYFNAYHESBGPF-NSHDSACASA-N 0 0 315.442 4.013 50 30 DIEARN Cc1ccsc1C(=O)c1c(C)c(CCC#N)n2ccccc12 ZINC000006550074 181353377 /nfs/dbraw/zinc/35/33/77/181353377.db2.gz PSYSDAPJGJETBD-UHFFFAOYSA-N 0 0 308.406 4.305 50 30 DIEARN C=CCn1c(=S)[nH]nc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000006603963 181359942 /nfs/dbraw/zinc/35/99/42/181359942.db2.gz DPLPWLUXCYLNCG-JTQLQIEISA-N 0 0 305.472 4.370 50 30 DIEARN N#C[C@@H](C(=O)c1cccs1)c1ccc(Br)cc1 ZINC000006829214 181396745 /nfs/dbraw/zinc/39/67/45/181396745.db2.gz HQTUQNVFGUYRQA-LLVKDONJSA-N 0 0 306.184 4.001 50 30 DIEARN N#Cc1ccc2c(ccn2Cc2ccc(Br)cc2)c1 ZINC000216945845 201506062 /nfs/dbraw/zinc/50/60/62/201506062.db2.gz IXSZPLUCKKYATO-UHFFFAOYSA-N 0 0 311.182 4.324 50 30 DIEARN CC(C)(C)OC(=O)n1c(Br)cc2cc(C#N)ccc21 ZINC000261493646 203074056 /nfs/dbraw/zinc/07/40/56/203074056.db2.gz GNAJSFVHAYBHOW-UHFFFAOYSA-N 0 0 321.174 4.059 50 30 DIEARN N#Cc1c(F)cccc1NCCNc1cccc2ccccc21 ZINC000007780689 181495628 /nfs/dbraw/zinc/49/56/28/181495628.db2.gz GKZLVYOTMOLBPH-UHFFFAOYSA-N 0 0 305.356 4.375 50 30 DIEARN N#Cc1nc(-c2ccccc2C(F)(F)F)oc1N1CCCCC1 ZINC000096346065 193614922 /nfs/dbraw/zinc/61/49/22/193614922.db2.gz PWBGIRWSYNQGBH-UHFFFAOYSA-N 0 0 321.302 4.222 50 30 DIEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCc1ccccc1 ZINC000096346465 193615151 /nfs/dbraw/zinc/61/51/51/193615151.db2.gz WOWADPVSWCQLHJ-IAGOWNOFSA-N 0 0 315.376 4.429 50 30 DIEARN COc1ccc2c(c1)nc(SCCC#N)cc2-c1cccnc1 ZINC000008429118 181556713 /nfs/dbraw/zinc/55/67/13/181556713.db2.gz WGYNKCULGFXOLI-UHFFFAOYSA-N 0 0 321.405 4.311 50 30 DIEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cs1 ZINC000013327368 181844157 /nfs/dbraw/zinc/84/41/57/181844157.db2.gz VLGGXVNMYRNMIT-UHFFFAOYSA-N 0 0 302.424 4.121 50 30 DIEARN Cc1sc(NC(=O)c2cccnc2)c(C#N)c1-c1ccccc1 ZINC000013327713 181844247 /nfs/dbraw/zinc/84/42/47/181844247.db2.gz SSOIRFDTPLITAS-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN CC(=CC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 ZINC000016183070 182035932 /nfs/dbraw/zinc/03/59/32/182035932.db2.gz ALUWSAVICRZQDL-ZRDIBKRKSA-N 0 0 303.764 4.355 50 30 DIEARN COc1cccc2c1ncc(C#N)c2Nc1cc(C)cc(C)c1 ZINC000016841274 182061521 /nfs/dbraw/zinc/06/15/21/182061521.db2.gz NDIPGEALBMACBK-UHFFFAOYSA-N 0 0 303.365 4.476 50 30 DIEARN CCOc1ccc(N=C2NC(=O)SC2=Cc2ccco2)cc1 ZINC000016851987 182061904 /nfs/dbraw/zinc/06/19/04/182061904.db2.gz LYIKOHOIOBYNAH-UVTDQMKNSA-N 0 0 314.366 4.410 50 30 DIEARN N#Cc1cccnc1NCc1ccc(Oc2ccc(F)cc2)cc1 ZINC000016738993 182059429 /nfs/dbraw/zinc/05/94/29/182059429.db2.gz HXMADDURDPEPQC-UHFFFAOYSA-N 0 0 319.339 4.497 50 30 DIEARN C[C@H]1CCCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 ZINC000016741584 182059560 /nfs/dbraw/zinc/05/95/60/182059560.db2.gz DTNAUZVWYJWMAY-NSHDSACASA-N 0 0 301.777 4.103 50 30 DIEARN CCOc1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000017023266 182068422 /nfs/dbraw/zinc/06/84/22/182068422.db2.gz RWTSBLZRCLRZSA-LICLKQGHSA-N 0 0 320.186 4.304 50 30 DIEARN CCOC(=O)c1ccc(Nc2c(C#N)cnc3ccccc32)cc1 ZINC000017306599 182082426 /nfs/dbraw/zinc/08/24/26/182082426.db2.gz OULSPXQVIIDLNC-UHFFFAOYSA-N 0 0 317.348 4.027 50 30 DIEARN C=CC/N=C/c1ccc2oc(C(=O)OCC)c(C)c2c1Cl ZINC000017903279 182087571 /nfs/dbraw/zinc/08/75/71/182087571.db2.gz OFZUUDRPJBZAQV-GIJQJNRQSA-N 0 0 305.761 4.176 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1 ZINC000018244217 182100699 /nfs/dbraw/zinc/10/06/99/182100699.db2.gz AGJHUQHJHISOJK-IBGZPJMESA-N 0 0 319.408 4.304 50 30 DIEARN Cn1c2ccccc2nc1/N=C/c1c(O)ccc2ccccc21 ZINC000018168847 182095859 /nfs/dbraw/zinc/09/58/59/182095859.db2.gz RVIQFZNHDLEALN-UDWIEESQSA-N 0 0 301.349 4.183 50 30 DIEARN CCCNc1nc(SC)nc(-c2ccc(Cl)cc2)c1C#N ZINC000019794126 182149811 /nfs/dbraw/zinc/14/98/11/182149811.db2.gz TWOORTURRZOHKI-UHFFFAOYSA-N 0 0 318.833 4.212 50 30 DIEARN N#Cc1c(Cl)nc(N2CCCCCC2)c(Cl)c1Cl ZINC000019798029 182151003 /nfs/dbraw/zinc/15/10/03/182151003.db2.gz VXKBOHNIHVLKDZ-UHFFFAOYSA-N 0 0 304.608 4.294 50 30 DIEARN CSc1nc(NC(C)(C)C)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820717 182154099 /nfs/dbraw/zinc/15/40/99/182154099.db2.gz WGMBNBAVQGBDSK-UHFFFAOYSA-N 0 0 312.442 4.256 50 30 DIEARN CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000019852301 182157107 /nfs/dbraw/zinc/15/71/07/182157107.db2.gz GXEDYTAITJVCFK-UHFFFAOYSA-N 0 0 314.439 4.028 50 30 DIEARN CCCCNc1nc(CC(C)C)c2c(c1C#N)CC(C)(C)OC2 ZINC000020057558 182184698 /nfs/dbraw/zinc/18/46/98/182184698.db2.gz OHHGGWADDGQOIJ-UHFFFAOYSA-N 0 0 315.461 4.215 50 30 DIEARN Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1cccs1 ZINC000020292267 182203221 /nfs/dbraw/zinc/20/32/21/182203221.db2.gz DTWSDCGPOXILFP-UHFFFAOYSA-N 0 0 309.369 4.379 50 30 DIEARN N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1N1CCCC1 ZINC000020385937 182213665 /nfs/dbraw/zinc/21/36/65/182213665.db2.gz UHZYIQXJWPLGNY-UHFFFAOYSA-N 0 0 317.314 4.239 50 30 DIEARN C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N ZINC000020348665 182210525 /nfs/dbraw/zinc/21/05/25/182210525.db2.gz HKJSYVBVYCDPED-UHFFFAOYSA-N 0 0 320.421 4.051 50 30 aggregator DIEARN NC(=NC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 ZINC000020414149 182216099 /nfs/dbraw/zinc/21/60/99/182216099.db2.gz CUQDIPVTRXZRLP-UHFFFAOYSA-N 0 0 324.236 4.316 50 30 DIEARN N#Cc1c(NCc2ccccc2)ncc2c1Nc1ccccc1C2 ZINC000020438531 182218017 /nfs/dbraw/zinc/21/80/17/182218017.db2.gz PGKPWRBNVJGPQC-UHFFFAOYSA-N 0 0 312.376 4.213 50 30 DIEARN CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(C)o1 ZINC000020501958 182225065 /nfs/dbraw/zinc/22/50/65/182225065.db2.gz FLKDHPMDWDWMAD-UHFFFAOYSA-N 0 0 303.365 4.333 50 30 DIEARN CCCCc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2 ZINC000020590928 182235549 /nfs/dbraw/zinc/23/55/49/182235549.db2.gz RHVYBEZXMHVXAQ-UHFFFAOYSA-N 0 0 320.440 4.182 50 30 DIEARN O=C1/C(=C\c2ccsc2)CC/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000098003498 193773105 /nfs/dbraw/zinc/77/31/05/193773105.db2.gz YCUWSQKVDQYAQA-SFGFDRCGSA-N 0 0 311.362 4.486 50 30 DIEARN N#Cc1ccc(CSCc2nc(-c3ccccc3)no2)cc1 ZINC000024760988 182389955 /nfs/dbraw/zinc/38/99/55/182389955.db2.gz TVQCQXZHXMDQBV-UHFFFAOYSA-N 0 0 307.378 4.042 50 30 DIEARN Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000024567232 182383639 /nfs/dbraw/zinc/38/36/39/182383639.db2.gz PJNVCSVSTQNHNH-ZHACJKMWSA-N 0 0 306.321 4.281 50 30 DIEARN O=C(Cc1ccsc1)Nc1cccc(C#Cc2cccs2)c1 ZINC000024926521 182395068 /nfs/dbraw/zinc/39/50/68/182395068.db2.gz QNNLIDLQPWKIFB-UHFFFAOYSA-N 0 0 323.442 4.391 50 30 DIEARN Cc1cccc(/C=C(\C(=O)c2ccccc2)C(=O)C(F)(F)F)c1 ZINC000034888349 182741939 /nfs/dbraw/zinc/74/19/39/182741939.db2.gz YAKBKIQRONQHAR-RVDMUPIBSA-N 0 0 318.294 4.393 50 30 DIEARN Cc1ccsc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000039554886 183020067 /nfs/dbraw/zinc/02/00/67/183020067.db2.gz CFJXVINOFJPSLB-UHFFFAOYSA-N 0 0 318.401 4.104 50 30 DIEARN COc1ccc(-c2nc(C#N)c(Nc3ccc(C)cc3)o2)cc1 ZINC000040488349 183078588 /nfs/dbraw/zinc/07/85/88/183078588.db2.gz CSGHZNQHHDJYQI-UHFFFAOYSA-N 0 0 305.337 4.274 50 30 DIEARN CC(C)c1ccc(C(=O)C=CNc2ccc3c(c2)OCCO3)cc1 ZINC000051318644 183823038 /nfs/dbraw/zinc/82/30/38/183823038.db2.gz FCJNXOBLOHXEDG-MDZDMXLPSA-N 0 0 323.392 4.390 50 30 DIEARN C=CCN(Cc1ccccc1)C(=O)c1ccc(-c2cnco2)cc1 ZINC000058105060 184075388 /nfs/dbraw/zinc/07/53/88/184075388.db2.gz CVJQGDNVDBKGKX-UHFFFAOYSA-N 0 0 318.376 4.170 50 30 DIEARN N#C[C@@H](Cc1cc(N)ccc1Cl)c1cc(N)ccc1Cl ZINC000063110827 184271306 /nfs/dbraw/zinc/27/13/06/184271306.db2.gz JCQGAQSWDBLDRA-SNVBAGLBSA-N 0 0 306.196 4.008 50 30 DIEARN COc1ccc(C(=O)C=CNc2cccc(C)c2C)cc1OC ZINC000004179460 256516776 /nfs/dbraw/zinc/51/67/76/256516776.db2.gz NHIBXWCBLRBITH-ZHACJKMWSA-N 0 0 311.381 4.129 50 30 DIEARN COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 ZINC000000106549 256511559 /nfs/dbraw/zinc/51/15/59/256511559.db2.gz SDQUXJPXAMTLKW-HXUWFJFHSA-N 0 0 320.392 4.281 50 30 DIEARN N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1 ZINC000072149686 256543450 /nfs/dbraw/zinc/54/34/50/256543450.db2.gz PAJJORBRFZALMO-UHFFFAOYSA-N 0 0 312.332 4.066 50 30 DIEARN Clc1nc2sccn2c1/C=N/Cc1cccc(Cl)c1 ZINC000100334758 256562600 /nfs/dbraw/zinc/56/26/00/256562600.db2.gz IGNYKFIZAWSXOH-LZYBPNLTSA-N 0 0 310.209 4.322 50 30 DIEARN Cc1cccc([C@H]2SC(=O)N=C3c4ccccc4C(=O)C32)c1 ZINC000100620194 256564232 /nfs/dbraw/zinc/56/42/32/256564232.db2.gz XXPQKQKWLMDTGG-QGZVFWFLSA-N 0 0 307.374 4.100 50 30 DIEARN CC1=C(C)C[C@@H]2C(=O)C(c3cccc(Cl)c3)=CC(=O)[C@@H]2C1 ZINC000100879841 256565869 /nfs/dbraw/zinc/56/58/69/256565869.db2.gz JZAZCZFLFMTXQT-CVEARBPZSA-N 0 0 300.785 4.238 50 30 DIEARN C/C(=N/O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C ZINC000100938015 256567164 /nfs/dbraw/zinc/56/71/64/256567164.db2.gz GUZXGBHRBKBCLZ-UWVJOHFNSA-N 0 0 315.320 4.412 50 30 DIEARN Cc1ccc(-c2ccncc2)cc1NC(=O)C1(C#N)CCCC1 ZINC000101847860 256570857 /nfs/dbraw/zinc/57/08/57/256570857.db2.gz NSTKWQLQIXDFJP-UHFFFAOYSA-N 0 0 305.381 4.080 50 30 DIEARN O=C1CCCCC1=NNc1ccc(OCc2ccccc2)cc1 ZINC000252604647 256613372 /nfs/dbraw/zinc/61/33/72/256613372.db2.gz GCCGWFDURFMKJE-UHFFFAOYSA-N 0 0 308.381 4.177 50 30 aggregator DIEARN c1ccc2c(c1)C(=NC1CCCCC1)NC2=NC1CCCCC1 ZINC000012729110 257210962 /nfs/dbraw/zinc/21/09/62/257210962.db2.gz OWDUKYZZXKSFOO-UHFFFAOYSA-N 0 0 309.457 4.448 50 30 DIEARN O=C(/C=C\Sc1ccccn1)c1cccc(Br)c1 ZINC000012367763 257211001 /nfs/dbraw/zinc/21/10/01/257211001.db2.gz GJWHSAKIWYZZJY-CLFYSBASSA-N 0 0 320.211 4.333 50 30 DIEARN CC(C)c1cc(C(=O)N2CCC[C@@H](C#N)C2)c(O)c(C(C)C)c1 ZINC000218598490 257274130 /nfs/dbraw/zinc/27/41/30/257274130.db2.gz BVQLBZDEYJRLQO-AWEZNQCLSA-N 0 0 314.429 4.015 50 30 DIEARN Cc1c(-c2ccccc2C(=O)N(C(C)C)C(C)C)cc(C#N)n1C ZINC000426719823 257243755 /nfs/dbraw/zinc/24/37/55/257243755.db2.gz HYXALWGHGHENQK-UHFFFAOYSA-N 0 0 323.440 4.131 50 30 DIEARN C#C[C@H](NCc1cccc(-c2cccnc2)c1)c1ccc(F)cc1 ZINC000408516930 257256092 /nfs/dbraw/zinc/25/60/92/257256092.db2.gz FUFCPTXLVDIUAE-NRFANRHFSA-N 0 0 316.379 4.352 50 30 DIEARN COc1ccc(/C=C2/CCOc3c(C)cccc3C2=O)cc1OC ZINC000096988713 257260877 /nfs/dbraw/zinc/26/08/77/257260877.db2.gz ZUDFOZHDJQPMQN-PTNGSMBKSA-N 0 0 324.376 4.061 50 30 DIEARN Cc1cnc(CNC(=O)[C@H](F)c2ccc(C(F)(F)F)cc2)o1 ZINC000330031914 257261143 /nfs/dbraw/zinc/26/11/43/257261143.db2.gz FWQFRRRPTPSEPT-GFCCVEGCSA-N 0 0 316.254 4.169 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)[C@H](C)CCC3 ZINC000000509655 257262562 /nfs/dbraw/zinc/26/25/62/257262562.db2.gz BNPLWRPYWWALGY-SECBINFHSA-N 0 0 305.472 4.382 50 30 DIEARN C=CCSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1 ZINC000016276099 257262888 /nfs/dbraw/zinc/26/28/88/257262888.db2.gz YWXIZLLXZPIBNU-UHFFFAOYSA-N 0 0 322.437 4.170 50 30 DIEARN C=CCCC(=O)N1CCC[C@H](C(=O)c2ccc(Cl)cc2C)C1 ZINC000012835807 257263618 /nfs/dbraw/zinc/26/36/18/257263618.db2.gz BXFZNZOGNGXGFA-AWEZNQCLSA-N 0 0 319.832 4.036 50 30 DIEARN C=CC(=O)NCc1c(Cl)cccc1N(C)Cc1cccnc1 ZINC000328597840 257265120 /nfs/dbraw/zinc/26/51/20/257265120.db2.gz IZJWSUQJJGEXNW-UHFFFAOYSA-N 0 0 315.804 4.014 50 30 DIEARN O=C(N[C@@H]1CCCc2ccccc21)c1cc2nc[nH]c2cc1F ZINC000328592532 257265230 /nfs/dbraw/zinc/26/52/30/257265230.db2.gz BGOACSMQEHHGPG-OAHLLOKOSA-N 0 0 309.344 4.084 50 30 DIEARN Cc1oc(-c2ccco2)nc1CN(CCC#N)CC(C)(C)C ZINC000071897243 184893552 /nfs/dbraw/zinc/89/35/52/184893552.db2.gz LGBDCRFZLSUBIW-UHFFFAOYSA-N 0 0 301.390 4.005 50 30 DIEARN N#Cc1ccccc1CNc1ccn(-c2ccccc2Cl)n1 ZINC000132084988 196225064 /nfs/dbraw/zinc/22/50/64/196225064.db2.gz BWRFBIWRUJBBAX-UHFFFAOYSA-N 0 0 308.772 4.009 50 30 DIEARN CC(=O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000256435867 262515960 /nfs/dbraw/zinc/51/59/60/262515960.db2.gz JGMOKGBVKVMRFX-RLLAOZKESA-N 0 0 312.453 4.500 50 30 DIEARN CC(C)Oc1ccccc1NC(=O)[C@@H](C#N)CCc1ccccc1 ZINC000253433423 262549466 /nfs/dbraw/zinc/54/94/66/262549466.db2.gz WQTAHWRXGGMHBX-QGZVFWFLSA-N 0 0 322.408 4.185 50 30 DIEARN COc1ccccc1/C=N/OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000002534558 331471162 /nfs/dbraw/zinc/47/11/62/331471162.db2.gz RCROCMIVIAUODI-DEDYPNTBSA-N 0 0 311.381 4.184 50 30 DIEARN Cc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)N1CCC2CC1 ZINC000004049916 331484394 /nfs/dbraw/zinc/48/43/94/331484394.db2.gz PVOHVYVPLDLUJZ-UHFFFAOYSA-N 0 0 309.800 4.280 50 30 DIEARN Cc1nc(CC2CC2)oc1C(=O)NC(C)(C)c1cccs1 ZINC000330006297 336105163 /nfs/dbraw/zinc/10/51/63/336105163.db2.gz DYAWUAYZSKINRX-UHFFFAOYSA-N 0 0 304.415 4.237 50 30 DIEARN N#Cc1cccc(COc2cccc(NCc3nccs3)c2)c1 ZINC000179030337 518196596 /nfs/dbraw/zinc/19/65/96/518196596.db2.gz GZVVLFXWEQFXSZ-UHFFFAOYSA-N 0 0 321.405 4.206 50 30 DIEARN C#Cc1cccc(NC(=O)c2csc(-c3ccccc3)n2)c1 ZINC000024716149 518366669 /nfs/dbraw/zinc/36/66/69/518366669.db2.gz LGCITKJMPIXTHQ-UHFFFAOYSA-N 0 0 304.374 4.044 50 30 DIEARN C#Cc1cccc(N[C@H](C)C(=O)Nc2cccc(Cl)c2C)c1 ZINC000024977128 518367463 /nfs/dbraw/zinc/36/74/63/518367463.db2.gz UJUAMGCSRZTESB-CYBMUJFWSA-N 0 0 312.800 4.069 50 30 DIEARN C=CCN(CC#Cc1ccccc1)Cc1nc2c(s1)CCCC2 ZINC000055310149 518744315 /nfs/dbraw/zinc/74/43/15/518744315.db2.gz 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/nfs/dbraw/zinc/44/32/16/519443216.db2.gz AGINNEDFWGIGPB-IOASZLSFSA-N 0 0 308.381 4.242 50 30 DIEARN CCCCCCCCNC(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000003149734 520033303 /nfs/dbraw/zinc/03/33/03/520033303.db2.gz LPIGAIMWXCVOJB-ACCUITESSA-N 0 0 319.445 4.194 50 30 DIEARN CCCCCCCCNC(=S)Oc1ccccc1C(=O)OC ZINC000008386220 520035790 /nfs/dbraw/zinc/03/57/90/520035790.db2.gz ZALSVEVMUYDCMA-UHFFFAOYSA-N 0 0 323.458 4.087 50 30 DIEARN CCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000007743702 520320305 /nfs/dbraw/zinc/32/03/05/520320305.db2.gz KJRZELUIWCUZIL-WEVVVXLNSA-N 0 0 310.349 4.100 50 30 DIEARN CCCOc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1 ZINC000007713859 520325007 /nfs/dbraw/zinc/32/50/07/520325007.db2.gz DGFRZJNIXHCZPU-ONNFQVAWSA-N 0 0 312.365 4.086 50 30 DIEARN CCOC(=O)c1ccc(NC(C)=CC(=O)c2ccc(C)cc2)cc1 ZINC000002994318 521480083 /nfs/dbraw/zinc/48/00/83/521480083.db2.gz CRAAQGMEFXQBCQ-FYWRMAATSA-N 0 0 323.392 4.370 50 30 DIEARN CN(C)c1ccc(/C=C2/CCC(=C3SCCS3)C2=O)cc1 ZINC000034771480 522130943 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CCOC(=O)c1sc(=S)n(-c2ccccc2)c1NC(C)=O ZINC000000154547 563225328 /nfs/dbraw/zinc/22/53/28/563225328.db2.gz NFYVPDIMLJWDQL-UHFFFAOYSA-N 0 0 322.411 4.053 50 30 DIEARN O=C1c2ccccc2SC1=Cc1c[nH]nc1-c1ccccc1 ZINC000000179559 563228455 /nfs/dbraw/zinc/22/84/55/563228455.db2.gz KKHLZWHGIVPBGS-YBEGLDIGSA-N 0 0 304.374 4.406 50 30 DIEARN Cc1cccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)c1 ZINC000000191622 563229620 /nfs/dbraw/zinc/22/96/20/563229620.db2.gz CFBPXYBBEPZISZ-NSHDSACASA-N 0 0 300.427 4.400 50 30 DIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000000210612 563231118 /nfs/dbraw/zinc/23/11/18/563231118.db2.gz AEQIPTUZFTVYQY-AZUAARDMSA-N 0 0 320.388 4.006 50 30 DIEARN COc1cc(/C=N/c2ccc(OC(F)(F)F)cc2)ccc1O ZINC000000250826 563233464 /nfs/dbraw/zinc/23/34/64/563233464.db2.gz PSNBNALQSPRGPO-DJKKODMXSA-N 0 0 311.259 4.050 50 30 DIEARN O=C1C=C(NCc2ccc(Cl)cc2)C[C@@H](c2ccco2)C1 ZINC000000337542 563242151 /nfs/dbraw/zinc/24/21/51/563242151.db2.gz SXOKJLICPNTWBI-CYBMUJFWSA-N 0 0 301.773 4.053 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DIEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccc(-n2ccnc2)cc1 ZINC000008715796 563349639 /nfs/dbraw/zinc/34/96/39/563349639.db2.gz LRMWPYOOJIAFIL-XCVCLJGOSA-N 0 0 308.768 4.422 50 30 DIEARN CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32 ZINC000012407342 563369323 /nfs/dbraw/zinc/36/93/23/563369323.db2.gz UTGYZGNKOLFHAP-HEHNFIMWSA-N 0 0 318.376 4.055 50 30 DIEARN Cc1cc([N+](=O)[O-])cc2c1-c1ncccc1/C2=N\c1ccccc1 ZINC000012445798 563370067 /nfs/dbraw/zinc/37/00/67/563370067.db2.gz SGSBJWYHQRCCMH-DYTRJAOYSA-N 0 0 315.332 4.448 50 30 DIEARN Cc1noc2c1[C@@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000013122185 563377975 /nfs/dbraw/zinc/37/79/75/563377975.db2.gz MKNSEEOXNGWJDZ-QGZVFWFLSA-N 0 0 322.408 4.492 50 30 DIEARN Cc1noc2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000013691176 563386298 /nfs/dbraw/zinc/38/62/98/563386298.db2.gz LVJDFDLQBCIAFA-HNNXBMFYSA-N 0 0 314.772 4.201 50 30 DIEARN C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc(C(C)C)cc1 ZINC000060163557 563412881 /nfs/dbraw/zinc/41/28/81/563412881.db2.gz 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/nfs/dbraw/zinc/47/95/62/563479562.db2.gz RJRMBTJRNZPFIM-UHFFFAOYSA-N 0 0 319.385 4.019 50 30 DIEARN Cc1ccccc1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000000062172 563516769 /nfs/dbraw/zinc/51/67/69/563516769.db2.gz RVLFNTRHZRQNIN-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN O=C1c2cccc(O)c2C/C1=C/c1cc(Br)cs1 ZINC000011336180 563520663 /nfs/dbraw/zinc/52/06/63/563520663.db2.gz BOKPPXIWLGZFGE-YWEYNIOJSA-N 0 0 321.195 4.039 50 30 DIEARN O=C1c2ccc(O)cc2CC/C1=C/c1csc(-c2ccco2)n1 ZINC000098055740 563522371 /nfs/dbraw/zinc/52/23/71/563522371.db2.gz UQHPOZXHVMJARS-WQLSENKSSA-N 0 0 323.373 4.321 50 30 DIEARN Cc1cc(N2C[C@H](C)C[C@@H](C)C2)n2c3ccccc3nc2c1C#N ZINC000000083690 563524807 /nfs/dbraw/zinc/52/48/07/563524807.db2.gz KAAGQXWQHHUCBP-ZIAGYGMSSA-N 0 0 318.424 4.150 50 30 DIEARN Cc1ccc(/N=C/c2c(Cl)n(C)nc2C(F)(F)F)cc1 ZINC000100038383 563537742 /nfs/dbraw/zinc/53/77/42/563537742.db2.gz GWUMFKNZALDMEZ-CNHKJKLMSA-N 0 0 301.699 4.151 50 30 DIEARN O=C(C=CNc1ccc(Br)cc1)c1ccccc1 ZINC000100244848 563548649 /nfs/dbraw/zinc/54/86/49/563548649.db2.gz DINWXOROCPBAQA-ZHACJKMWSA-N 0 0 302.171 4.258 50 30 DIEARN COc1cc(Br)cc(/C=N\c2ccc(C)cc2)c1O ZINC000100296849 563548996 /nfs/dbraw/zinc/54/89/96/563548996.db2.gz MQBZAJXPCGJYSZ-MFOYZWKCSA-N 0 0 320.186 4.222 50 30 DIEARN CC[C@H](C=C1C(=O)c2ccccc2C(=O)C1O)c1ccccc1 ZINC000100271781 563549110 /nfs/dbraw/zinc/54/91/10/563549110.db2.gz WRVHQZAEXVSGAN-CYBMUJFWSA-N 0 0 306.361 4.462 50 30 DIEARN COC(=O)c1ccccc1/N=C/C[C@@H](C)CCCC(C)(C)O ZINC000100317258 563549409 /nfs/dbraw/zinc/54/94/09/563549409.db2.gz BFBPISPWJZMWJN-ITRAFESCSA-N 0 0 305.418 4.143 50 30 DIEARN Clc1nc2sccn2c1/C=N/Cc1ccccc1Cl ZINC000100334771 563549807 /nfs/dbraw/zinc/54/98/07/563549807.db2.gz IVYVJTNLEPBGKM-LZYBPNLTSA-N 0 0 310.209 4.322 50 30 DIEARN CCCCCCCCCCCC(=O)NCCCC[N+](C)(C)[O-] ZINC000100991279 563555369 /nfs/dbraw/zinc/55/53/69/563555369.db2.gz UYAOZGXVXPNVQZ-UHFFFAOYSA-N 0 0 314.514 4.378 50 30 DIEARN CC(C)N1C(=O)/C(=C\c2ccncc2)S/C1=N/c1ccccc1 ZINC000102238686 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563943388 /nfs/dbraw/zinc/94/33/88/563943388.db2.gz JFPZHHULAWGWKJ-UHFFFAOYSA-N 0 0 315.376 4.144 50 30 DIEARN C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N ZINC000003515035 563944096 /nfs/dbraw/zinc/94/40/96/563944096.db2.gz MWJDNYBJSBVWRH-LLVKDONJSA-N 0 0 316.813 4.331 50 30 DIEARN C[C@@H](C#N)Sc1nc2ccccc2c(Nc2ccccc2)n1 ZINC000008189850 563947194 /nfs/dbraw/zinc/94/71/94/563947194.db2.gz ZKCIWUGVHFURDM-LBPRGKRZSA-N 0 0 306.394 4.378 50 30 DIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N[C@@H](C)CC)o2)cc1 ZINC000008326813 563947943 /nfs/dbraw/zinc/94/79/43/563947943.db2.gz AMNHFNVKSJOUIS-YKWSONSWSA-N 0 0 311.385 4.326 50 30 DIEARN CSCc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000008345782 563948112 /nfs/dbraw/zinc/94/81/12/563948112.db2.gz NMDSAHXKUOGOMS-UHFFFAOYSA-N 0 0 316.813 4.327 50 30 DIEARN C#CCOc1ccc(C(=O)Nc2cccc3ccccc32)cc1 ZINC000008570417 563949285 /nfs/dbraw/zinc/94/92/85/563949285.db2.gz UYFIEXPWHORWIM-UHFFFAOYSA-N 0 0 301.345 4.104 50 30 DIEARN CC1CCN(c2oc(/C=C/c3ccc(F)cc3)nc2C#N)CC1 ZINC000008612953 563949485 /nfs/dbraw/zinc/94/94/85/563949485.db2.gz KIVUMRPAACYARI-QPJJXVBHSA-N 0 0 311.360 4.092 50 30 DIEARN N#Cc1ccccc1NC(=O)C[C@@H](c1ccccc1)C(F)(F)F ZINC000075465671 563960651 /nfs/dbraw/zinc/96/06/51/563960651.db2.gz VPMVYAPBHDMDOZ-AWEZNQCLSA-N 0 0 318.298 4.233 50 30 DIEARN C=CCN(C(=O)Nc1ccc2oc(C)nc2c1)c1ccccc1 ZINC000000479336 568414157 /nfs/dbraw/zinc/41/41/57/568414157.db2.gz XQWOFMZOCCGSDQ-UHFFFAOYSA-N 0 0 307.353 4.361 50 30 DIEARN CCc1ccc([C@@H](NC(=O)c2cccc(C#N)c2)C(C)C)cc1 ZINC000007060967 568419218 /nfs/dbraw/zinc/41/92/18/568419218.db2.gz YRGBFVJBABPPLR-IBGZPJMESA-N 0 0 306.409 4.248 50 30 DIEARN C=CCNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CC ZINC000002173872 568421040 /nfs/dbraw/zinc/42/10/40/568421040.db2.gz WIVHZNLBKHXJDX-XGBHPCTLSA-N 0 0 317.432 4.222 50 30 DIEARN CCC(=O)N(/C=C1/Sc2ccccc2C1=O)Cc1ccccc1 ZINC000100155158 1038585207 /nfs/dbraw/zinc/58/52/07/1038585207.db2.gz NICCSPPCDHGVHM-GHRIWEEISA-N 0 0 323.417 4.255 50 30 DIEARN CC(C)=CC(=O)C[C@@](O)(c1ccccc1)C(Cl)(Cl)Cl ZINC000002901794 1038762261 /nfs/dbraw/zinc/76/22/61/1038762261.db2.gz PALLPYGJXLGSPC-CYBMUJFWSA-N 0 0 321.631 4.170 50 30 DIEARN Brc1ccccc1C=NN=c1[nH]c2ccccc2o1 ZINC000013147102 1040588971 /nfs/dbraw/zinc/58/89/71/1040588971.db2.gz RCWXPSMXNMRUDU-UHFFFAOYSA-N 0 0 316.158 4.036 50 30 DIEARN CCc1ccc(/C=C\C(=O)c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] ZINC000096765840 1041114254 /nfs/dbraw/zinc/11/42/54/1041114254.db2.gz XKAWSVPJPVNRIQ-SDQBBNPISA-N 0 0 324.380 4.119 50 30 DIEARN N#Cc1sc2nc(C3CC3)cc(-c3ccc(F)cc3)c2c1N ZINC000003878655 1041350831 /nfs/dbraw/zinc/35/08/31/1041350831.db2.gz KVTKTHLKCQSUEA-UHFFFAOYSA-N 0 0 309.369 4.434 50 30 DIEARN COc1ccc(OC)c(C(=O)/C=C/c2ccc(Cl)s2)c1 ZINC000014176491 1041568200 /nfs/dbraw/zinc/56/82/00/1041568200.db2.gz MXVOPKBCGZVGSZ-GQCTYLIASA-N 0 0 308.786 4.315 50 30 DIEARN COc1cc(Cl)c(C(=O)/C=C/c2ccccc2)cc1OC ZINC000014244369 1041584844 /nfs/dbraw/zinc/58/48/44/1041584844.db2.gz SPGNEUDHRMYZEB-CMDGGOBGSA-N 0 0 302.757 4.253 50 30 DIEARN COc1ccc(OC)c(C(=O)C=CNc2cccc(C)c2C)c1 ZINC000051318554 1041591085 /nfs/dbraw/zinc/59/10/85/1041591085.db2.gz PIRQNVQUCQSLDI-ZHACJKMWSA-N 0 0 311.381 4.129 50 30 DIEARN CCC(C[C@H](C)CC)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014921475 1042095044 /nfs/dbraw/zinc/09/50/44/1042095044.db2.gz JWVDFZSJYAVMMW-BXSDCGNMSA-N 0 0 308.338 4.117 50 30 DIEARN C=CCCc1ccccc1NC(=O)N1Cc2cccc(OC)c2C1 ZINC000585123644 1042237111 /nfs/dbraw/zinc/23/71/11/1042237111.db2.gz UCCLPLICCREUOR-UHFFFAOYSA-N 0 0 322.408 4.362 50 30 DIEARN N#CC1(C(=O)Nc2cnc3c(F)cccc3c2Cl)CCCC1 ZINC000585125306 1042239240 /nfs/dbraw/zinc/23/92/40/1042239240.db2.gz NJOQWULICPPUKE-UHFFFAOYSA-N 0 0 317.751 4.050 50 30 DIEARN N#Cc1cccc(N(C(=O)c2ccc(Cl)o2)C2CCC2)c1 ZINC000585125764 1042240390 /nfs/dbraw/zinc/24/03/90/1042240390.db2.gz FCOXAHFROBCYRF-UHFFFAOYSA-N 0 0 300.745 4.004 50 30 DIEARN N#Cc1ccc(OC(=O)Nc2cc(Cl)ccc2Cl)cc1 ZINC000000398022 1042401550 /nfs/dbraw/zinc/40/15/50/1042401550.db2.gz 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/nfs/dbraw/zinc/49/81/76/1046498176.db2.gz IAYLGDVKUJDSPV-UHFFFAOYSA-N 0 0 322.437 4.421 50 30 DIEARN O=C1c2ccccc2CC/C1=C/c1ccc(-n2ccnc2)c(F)c1 ZINC000097569426 1047053830 /nfs/dbraw/zinc/05/38/30/1047053830.db2.gz DOTXCRNVEYSUCP-WJDWOHSUSA-N 0 0 318.351 4.224 50 30 DIEARN COc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1 ZINC000254293488 1047181278 /nfs/dbraw/zinc/18/12/78/1047181278.db2.gz UPRMZZHVZXIXIG-UHFFFAOYSA-N 0 0 311.772 4.343 50 30 DIEARN Fc1ccc2c(c1)C(=NNc1nncc3ccccc31)CCS2 ZINC000254394397 1047201441 /nfs/dbraw/zinc/20/14/41/1047201441.db2.gz RUDZIQNZQDLXKA-UHFFFAOYSA-N 0 0 324.384 4.081 50 30 DIEARN FC(F)Oc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000254607999 1047226969 /nfs/dbraw/zinc/22/69/69/1047226969.db2.gz NFOVUEOLOFINPE-UHFFFAOYSA-N 0 0 319.336 4.344 50 30 DIEARN CCC(=NNC(=S)Nc1cccc(C)c1C)c1ccccc1 ZINC000254595148 1047227161 /nfs/dbraw/zinc/22/71/61/1047227161.db2.gz ZMZIQAAUXWWIND-UHFFFAOYSA-N 0 0 311.454 4.404 50 30 DIEARN c1ccc(-c2nc3c(s2)C(=NN2CCCCC2)CCC3)cc1 ZINC000254758529 1047241371 /nfs/dbraw/zinc/24/13/71/1047241371.db2.gz ISDWYTNAEIOCAY-UHFFFAOYSA-N 0 0 311.454 4.336 50 30 DIEARN CCc1ccc(NN=C(C#N)c2nc3ccccc3s2)cc1 ZINC000254896020 1047270454 /nfs/dbraw/zinc/27/04/54/1047270454.db2.gz AGSGMBDKCNHIPN-UHFFFAOYSA-N 0 0 306.394 4.198 50 30 DIEARN COc1ccc2c(C#N)c(/C=C/N(C)C)n(-c3ccccc3)c2c1 ZINC000016310236 1047387075 /nfs/dbraw/zinc/38/70/75/1047387075.db2.gz DLTNJMQYLSTPJB-VAWYXSNFSA-N 0 0 317.392 4.043 50 30 DIEARN N#Cc1ccc(Oc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000000971284 1047387246 /nfs/dbraw/zinc/38/72/46/1047387246.db2.gz VKLBNCONSYMAQE-UHFFFAOYSA-N 0 0 307.378 4.234 50 30 DIEARN COc1ccc(/C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1O ZINC000048533713 1047611546 /nfs/dbraw/zinc/61/15/46/1047611546.db2.gz HVKFZDGQVRUGMV-HYXAFXHYSA-N 0 0 312.409 4.200 50 30 DIEARN O=C(/C=C\c1ccco1)Nc1cccc(C#Cc2cccs2)c1 ZINC000096983470 1047807986 /nfs/dbraw/zinc/80/79/86/1047807986.db2.gz BQJYJHZBAVZUEG-LUAWRHEFSA-N 0 0 319.385 4.393 50 30 DIEARN Cn1ncc2c1CC/C(=C\c1cccc(-c3ccccc3)c1)C2=O ZINC000084310404 1048900063 /nfs/dbraw/zinc/90/00/63/1048900063.db2.gz SHKCYSGUCGUIOM-QGOAFFKASA-N 0 0 314.388 4.300 50 30 DIEARN CC(C)C(=NO)c1ccc(OCCOc2ccccc2F)cc1 ZINC000254443641 1049742704 /nfs/dbraw/zinc/74/27/04/1049742704.db2.gz BDLRPUNUUUXICK-UHFFFAOYSA-N 0 0 317.360 4.118 50 30 DIEARN COc1ccc(C=NOCc2cccc3ccccc32)c(OC)c1 ZINC000254736185 1049916792 /nfs/dbraw/zinc/91/67/92/1049916792.db2.gz IFECCTKZUBFASN-UHFFFAOYSA-N 0 0 321.376 4.408 50 30 DIEARN C#CCCC1(CCC(=O)Nc2ccc3oc(C)c(C)c3c2)N=N1 ZINC000952882857 1051120935 /nfs/dbraw/zinc/12/09/35/1051120935.db2.gz YPORKXLDUPERCM-UHFFFAOYSA-N 0 0 309.369 4.344 50 30 DIEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)CCc1ccc(C(F)(F)F)cc1 ZINC000952987817 1051126908 /nfs/dbraw/zinc/12/69/08/1051126908.db2.gz YBABZVBVTOBWSA-IYBDPMFKSA-N 0 0 323.358 4.348 50 30 DIEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000033247261 1052909773 /nfs/dbraw/zinc/90/97/73/1052909773.db2.gz SONZJVLSFACFKU-UTCJRWHESA-N 0 0 311.381 4.394 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000033399837 1053222128 /nfs/dbraw/zinc/22/21/28/1053222128.db2.gz SZSGUDQSARPHQG-WCIBSUBMSA-N 0 0 304.292 4.193 50 30 DIEARN COc1ccc(N=Cc2c(O)ccc3ccccc32)cc1OC ZINC000252639529 1053343636 /nfs/dbraw/zinc/34/36/36/1053343636.db2.gz YLGRKRVKPRZFTM-UHFFFAOYSA-N 0 0 307.349 4.313 50 30 DIEARN Cc1ccc(/N=C(/c2ccccc2)n2nnc3ccccc32)cc1 ZINC000005928287 1056059177 /nfs/dbraw/zinc/05/91/77/1056059177.db2.gz YKMIWZBORVVLDP-MRCUWXFGSA-N 0 0 312.376 4.366 50 30 DIEARN CC(C)(C)OC(=O)N[C@@](C)(CS)Cc1ccc(Cl)cc1 ZINC000685949988 1057574834 /nfs/dbraw/zinc/57/48/34/1057574834.db2.gz DRVCQKLFJWIUIZ-OAHLLOKOSA-N 0 0 315.866 4.096 50 30 DIEARN CC(=NN=C(C(=O)c1ccccc1)c1ccccc1)c1ccco1 ZINC000606442601 1057613014 /nfs/dbraw/zinc/61/30/14/1057613014.db2.gz NNQCTSDEYBJXLO-UHFFFAOYSA-N 0 0 316.360 4.376 50 30 DIEARN C=C(C)COc1ccccc1NC(=O)c1cccc2cccnc21 ZINC000820530620 1057766399 /nfs/dbraw/zinc/76/63/99/1057766399.db2.gz XJRTVKBTGTUMKJ-UHFFFAOYSA-N 0 0 318.376 4.442 50 30 DIEARN Cc1cc(Cl)c(C(=O)N[C@@H](C#N)C2CCCCC2)cc1C ZINC000181189897 1057824757 /nfs/dbraw/zinc/82/47/57/1057824757.db2.gz VMMDRAXEFFCIDH-INIZCTEOSA-N 0 0 304.821 4.159 50 30 DIEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000095681807 185383034 /nfs/dbraw/zinc/38/30/34/185383034.db2.gz UYDBQWIWVMBDME-UHFFFAOYSA-N 0 0 302.058 4.058 50 30 DIEARN CN(CCC#N)c1ccc(/C=C\C(=O)c2ccc(F)cc2)cc1 ZINC000096766557 185386568 /nfs/dbraw/zinc/38/65/68/185386568.db2.gz GMWYATYUGAUNAW-XGICHPGQSA-N 0 0 308.356 4.072 50 30 DIEARN CC(=O)Nc1ccc(/C=C\C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000096766123 185386622 /nfs/dbraw/zinc/38/66/22/185386622.db2.gz WCDAKVJOUZWSCN-JYRVWZFOSA-N 0 0 319.404 4.420 50 30 DIEARN O=C(/C=C\c1c(F)cccc1F)c1ccc2c(c1)OCCCO2 ZINC000096766092 185386675 /nfs/dbraw/zinc/38/66/75/185386675.db2.gz HCPBZBGTTCXQEP-SREVYHEPSA-N 0 0 316.303 4.022 50 30 DIEARN COc1ccc(C(=O)/C=C\c2ccsc2)cc1Br ZINC000096766134 185386682 /nfs/dbraw/zinc/38/66/82/185386682.db2.gz AJELEHSVWUSWIQ-RQOWECAXSA-N 0 0 323.211 4.415 50 30 DIEARN COc1cccc2cc(C(=O)/C=C\c3ccc(C#N)cc3)oc21 ZINC000096765887 185386697 /nfs/dbraw/zinc/38/66/97/185386697.db2.gz FPVSMPHRCKRWQF-KTKRTIGZSA-N 0 0 303.317 4.209 50 30 DIEARN O=C1c2ccccc2C/C1=C/c1ccc(Br)cc1F ZINC000096766581 185386775 /nfs/dbraw/zinc/38/67/75/185386775.db2.gz DLEXWDYDYKEODS-WQLSENKSSA-N 0 0 317.157 4.411 50 30 DIEARN COc1cc(/C=C\c2nc3ccccc3s2)ccc1OCC#N ZINC000096767188 185386806 /nfs/dbraw/zinc/38/68/06/185386806.db2.gz BCGVYAGJBSNMNN-CLFYSBASSA-N 0 0 322.389 4.378 50 30 DIEARN O=C(/C=C\c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 ZINC000096766783 185386892 /nfs/dbraw/zinc/38/68/92/185386892.db2.gz PVXWJNBKPTXEES-ALCCZGGFSA-N 0 0 320.266 4.330 50 30 DIEARN COc1cc(/C=C2/CCc3ccccc3C2=O)cc(Cl)c1O ZINC000096766585 185387014 /nfs/dbraw/zinc/38/70/14/185387014.db2.gz YCKJPLBEXHMHSX-JYRVWZFOSA-N 0 0 314.768 4.267 50 30 DIEARN C=CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)c1ccccc1 ZINC000078818229 185114710 /nfs/dbraw/zinc/11/47/10/185114710.db2.gz DVLWGLRVPIDRAN-UHFFFAOYSA-N 0 0 317.392 4.014 50 30 DIEARN O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 ZINC000096861748 185390125 /nfs/dbraw/zinc/39/01/25/185390125.db2.gz UJMAIOZPIFCWOA-YFHOEESVSA-N 0 0 310.334 4.101 50 30 DIEARN O=C1c2ccccc2CC/C1=C/c1cnn(-c2ccccc2)c1 ZINC000096891332 185390495 /nfs/dbraw/zinc/39/04/95/185390495.db2.gz JVRGICPMOVIDCF-ATVHPVEESA-N 0 0 300.361 4.085 50 30 DIEARN CC[C@@H]1c2ccsc2CCN1C(=O)/C=C\c1ccc(C#N)cc1 ZINC000096920625 185391350 /nfs/dbraw/zinc/39/13/50/185391350.db2.gz ALCIKUXXCIVZGM-ZPUOCTKUSA-N 0 0 322.433 4.169 50 30 DIEARN N#Cc1cccc(/C=C(/Cl)c2nc(-c3cccs3)no2)c1 ZINC000096939814 185393251 /nfs/dbraw/zinc/39/32/51/185393251.db2.gz WRUPIWZHGVSCAA-XYOKQWHBSA-N 0 0 313.769 4.407 50 30 DIEARN C=C(C)COc1ccc2c(c1)occ(-c1ccc(OC)cc1)c2=O ZINC000000490584 190614714 /nfs/dbraw/zinc/61/47/14/190614714.db2.gz XEUBQUXHXCUGRZ-UHFFFAOYSA-N 0 0 322.360 4.424 50 30 biogenic DIEARN CN(Cc1cccc(Cl)c1Cl)C(=O)c1cccc(C#N)c1 ZINC000005458413 190620940 /nfs/dbraw/zinc/62/09/40/190620940.db2.gz LJZBESMJIBQEGR-UHFFFAOYSA-N 0 0 319.191 4.137 50 30 DIEARN N#Cc1ccccc1COc1ccc(C(=O)c2ccccc2)cc1 ZINC000007005248 190627695 /nfs/dbraw/zinc/62/76/95/190627695.db2.gz CWJYPIWGZIMVGS-UHFFFAOYSA-N 0 0 313.356 4.368 50 30 DIEARN Cc1noc2c1[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2 ZINC000013692731 190638396 /nfs/dbraw/zinc/63/83/96/190638396.db2.gz MFVDTIIAZBXVMG-HNNXBMFYSA-N 0 0 314.772 4.201 50 30 DIEARN CC(C)(C)c1nc(C#N)c(NCCSc2ccccc2)o1 ZINC000072238600 191081412 /nfs/dbraw/zinc/08/14/12/191081412.db2.gz OQGFRBNQGVIYHI-UHFFFAOYSA-N 0 0 301.415 4.048 50 30 DIEARN N#Cc1nc(C23CC4CC(CC(C4)C2)C3)oc1N1CCCCC1 ZINC000072238616 191081640 /nfs/dbraw/zinc/08/16/40/191081640.db2.gz PLNHDASNENZRGI-UHFFFAOYSA-N 0 0 311.429 4.004 50 30 DIEARN Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000035654 180673752 /nfs/dbraw/zinc/67/37/52/180673752.db2.gz VLNMDZFCWORTBE-LLVKDONJSA-N 0 0 310.422 4.305 50 30 DIEARN Cc1cc(C)c(C#N)c(Oc2cccc(NC(=O)CC(C)C)c2)n1 ZINC000000139582 180705585 /nfs/dbraw/zinc/70/55/85/180705585.db2.gz AJMBLSGATQBIIJ-UHFFFAOYSA-N 0 0 323.396 4.347 50 30 DIEARN CC1SCC(=NOCc2c(F)cccc2Cl)CS1 ZINC000000141632 180706046 /nfs/dbraw/zinc/70/60/46/180706046.db2.gz RUJRCVXAEJRMNR-UHFFFAOYSA-N 0 0 305.827 4.178 50 30 DIEARN CC1(C)CC(=O)C(=CNc2ccc(Cl)c(Cl)c2)C(=O)C1 ZINC000000265736 180742665 /nfs/dbraw/zinc/74/26/65/180742665.db2.gz YADREPSQOSQLCH-UHFFFAOYSA-N 0 0 312.196 4.247 50 30 DIEARN Cc1ccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1 ZINC000000289353 180748691 /nfs/dbraw/zinc/74/86/91/180748691.db2.gz LXVCQCRSHWSFRS-UHFFFAOYSA-N 0 0 310.422 4.162 50 30 DIEARN O=[N+]([O-])c1ccccc1/C=N/c1ccc(OC(F)(F)F)cc1 ZINC000000273844 180744848 /nfs/dbraw/zinc/74/48/48/180744848.db2.gz IHHPLDBQJCIZQW-GIJQJNRQSA-N 0 0 310.231 4.244 50 30 DIEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCc3ccccc3)sc2C1 ZINC000000483119 180804616 /nfs/dbraw/zinc/80/46/16/180804616.db2.gz HCHBISJVMWBAQN-ZDUSSCGKSA-N 0 0 324.449 4.316 50 30 DIEARN CC(C)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000000483440 180804665 /nfs/dbraw/zinc/80/46/65/180804665.db2.gz NLGROVZXLBACSE-NSHDSACASA-N 0 0 304.459 4.365 50 30 DIEARN Oc1ccc(-n2cccc2/C=N/c2ccc3ncccc3c2)cc1 ZINC000000562993 180822167 /nfs/dbraw/zinc/82/21/67/180822167.db2.gz GDIZSMVRJFPARQ-HYARGMPZSA-N 0 0 313.360 4.482 50 30 DIEARN N#C[C@@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000001401614 180861960 /nfs/dbraw/zinc/86/19/60/180861960.db2.gz UKPOEKIFKHNIOV-NSHDSACASA-N 0 0 312.678 4.115 50 30 DIEARN N#Cc1cc(-c2ccccc2)cn(Cc2ccc(Cl)cc2)c1=O ZINC000001391916 180859582 /nfs/dbraw/zinc/85/95/82/180859582.db2.gz RJYUSZPOBWLXRO-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN N#Cc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1 ZINC000001397401 180860497 /nfs/dbraw/zinc/86/04/97/180860497.db2.gz JYYBYQHBDJEZLE-UHFFFAOYSA-N 0 0 302.708 4.278 50 30 DIEARN Cc1ccc([C@H](CC(=O)c2cccs2)C(C#N)C#N)c(C)c1 ZINC000002810034 180960361 /nfs/dbraw/zinc/96/03/61/180960361.db2.gz VGLZNLDTOBJFFA-MRXNPFEDSA-N 0 0 308.406 4.385 50 30 DIEARN N#Cc1ccc(OCCOc2ccc(Cl)c3cccnc23)cc1 ZINC000002862999 180964554 /nfs/dbraw/zinc/96/45/54/180964554.db2.gz XPWQZFNUHLBQEY-UHFFFAOYSA-N 0 0 324.767 4.218 50 30 DIEARN N#Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000003371744 181012103 /nfs/dbraw/zinc/01/21/03/181012103.db2.gz RSZHBMOXLHKBMG-UHFFFAOYSA-N 0 0 324.689 4.483 50 30 DIEARN CSC(SC)=C1CC/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000003351218 181010475 /nfs/dbraw/zinc/01/04/75/181010475.db2.gz QXATYSASODMCQI-QBFSEMIESA-N 0 0 319.495 4.437 50 30 DIEARN N#Cc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000003359267 181010994 /nfs/dbraw/zinc/01/09/94/181010994.db2.gz JYGJPVWDRPWJNP-UHFFFAOYSA-N 0 0 319.408 4.045 50 30 DIEARN N#CCSc1nnc(Cc2cccs2)n1C1CCCCC1 ZINC000003506394 181027835 /nfs/dbraw/zinc/02/78/35/181027835.db2.gz AADVYOLRSYCRNH-UHFFFAOYSA-N 0 0 318.471 4.051 50 30 DIEARN O=C(/C=C/c1ccc(Cl)cc1)c1cc2ccccc2oc1=O ZINC000003911115 181057278 /nfs/dbraw/zinc/05/72/78/181057278.db2.gz AQJMKKGIANSSEB-JXMROGBWSA-N 0 0 310.736 4.343 50 30 DIEARN Cc1ccc(CN=Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000003898469 181054240 /nfs/dbraw/zinc/05/42/40/181054240.db2.gz POMCDENCIIJKKQ-UFFVCSGVSA-N 0 0 322.437 4.325 50 30 DIEARN O=C1Nc2ccccc2/C1=N\N(c1ccccc1)c1ccccc1 ZINC000003898446 181054423 /nfs/dbraw/zinc/05/44/23/181054423.db2.gz YTIARQDLTLPRGG-UHFFFAOYSA-N 0 0 313.360 4.181 50 30 DIEARN C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C ZINC000003979072 181059461 /nfs/dbraw/zinc/05/94/61/181059461.db2.gz CLGDBTZPPRVUII-HROONELDSA-N 0 0 306.490 4.473 50 30 DIEARN Cc1cccc(C(=O)O/N=C2\CCSc3ccc(C)cc32)c1 ZINC000004014741 181062343 /nfs/dbraw/zinc/06/23/43/181062343.db2.gz BLMQMBFIZJYFPY-KNTRCKAVSA-N 0 0 311.406 4.360 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O ZINC000004084050 181071021 /nfs/dbraw/zinc/07/10/21/181071021.db2.gz ZCVAOQKBXKSDMS-OIISXLGYSA-N 0 0 302.414 4.002 50 30 in-man DIEARN Cc1ccc(-c2nc(SCC#N)c(C#N)c3c2CCCC3)cc1 ZINC000004051661 181067364 /nfs/dbraw/zinc/06/73/64/181067364.db2.gz CTUPHUJTZNVLFM-UHFFFAOYSA-N 0 0 319.433 4.423 50 30 DIEARN Cc1ccccc1C(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2 ZINC000004070062 181068600 /nfs/dbraw/zinc/06/86/00/181068600.db2.gz JJIOUPWESDSZAT-NSHDSACASA-N 0 0 310.422 4.305 50 30 DIEARN Cc1cc(C)c(C(=O)C=Cc2cccc(Cl)c2Cl)c(=O)[nH]1 ZINC000004066948 181068646 /nfs/dbraw/zinc/06/86/46/181068646.db2.gz QPUSHGMVSCQHNY-VOTSOKGWSA-N 0 0 322.191 4.195 50 30 DIEARN CC(C)N=Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000004070460 181069427 /nfs/dbraw/zinc/06/94/27/181069427.db2.gz LJLJLCWYRKJHRY-UHFFFAOYSA-N 0 0 310.220 4.380 50 30 DIEARN N#Cc1c(NC(=O)/C=C/c2cccs2)sc2c1CCCC2 ZINC000004078636 181070615 /nfs/dbraw/zinc/07/06/15/181070615.db2.gz UOCHSRGSHWGUIX-BQYQJAHWSA-N 0 0 314.435 4.212 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1OC ZINC000004252509 181088750 /nfs/dbraw/zinc/08/87/50/181088750.db2.gz OLGLRGBQAWHJNG-YCRREMRBSA-N 0 0 302.757 4.253 50 30 DIEARN Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000004269922 181090309 /nfs/dbraw/zinc/09/03/09/181090309.db2.gz PLSVXUNGVSQDOE-UHFFFAOYSA-N 0 0 308.377 4.123 50 30 DIEARN C#CCn1c2ccccc2nc1-c1cccc(Br)c1 ZINC000004426960 181109069 /nfs/dbraw/zinc/10/90/69/181109069.db2.gz RCWLKGLHLSCQKV-UHFFFAOYSA-N 0 0 311.182 4.099 50 30 DIEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)cc(C)c4[C@H]3CC[C@]21C ZINC000004369962 181103522 /nfs/dbraw/zinc/10/35/22/181103522.db2.gz SDXFYMDYTAJWRS-NJKFVAIMSA-N 0 0 324.464 4.224 50 30 DIEARN c1ccc(CN=Nc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000004527971 181120036 /nfs/dbraw/zinc/12/00/36/181120036.db2.gz HDYWBJKAYZQZAG-KEBDBYFISA-N 0 0 308.410 4.016 50 30 DIEARN CC(=NN=c1[nH]c2ccccc2s1)c1cccc([N+](=O)[O-])c1 ZINC000004474901 181111880 /nfs/dbraw/zinc/11/18/80/181111880.db2.gz QKDQGTSCWBVSJB-LICLKQGHSA-N 0 0 312.354 4.041 50 30 DIEARN O=C1c2ccc(O)cc2O/C1=C\c1ccc(Cl)cc1Cl ZINC000004483115 181112695 /nfs/dbraw/zinc/11/26/95/181112695.db2.gz BEWJBEULVJXHNS-RZNTYIFUSA-N 0 0 307.132 4.315 50 30 biogenic DIEARN N#C[C@@]1(Br)C(=N)c2ccccc2CC12CCCCC2 ZINC000004480470 181112938 /nfs/dbraw/zinc/11/29/38/181112938.db2.gz OFHHCHHOQPGGML-MRXNPFEDSA-N 0 0 317.230 4.218 50 30 DIEARN N#CC(=NNc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 ZINC000004567735 181125079 /nfs/dbraw/zinc/12/50/79/181125079.db2.gz ULSXMDLEBCCDJE-ZHZULCJRSA-N 0 0 318.163 4.168 50 30 DIEARN Cc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1Br ZINC000004599793 181129061 /nfs/dbraw/zinc/12/90/61/181129061.db2.gz CDSJCNQZWLROGE-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1 ZINC000004603546 181129178 /nfs/dbraw/zinc/12/91/78/181129178.db2.gz MGXGEFQCJBBKND-UNZYHPAISA-N 0 0 306.361 4.318 50 30 DIEARN Oc1ccc(Br)cc1/C=N/CCC1=CCCCC1 ZINC000004602641 181129280 /nfs/dbraw/zinc/12/92/80/181129280.db2.gz SHUBLRUGSLWYIT-GZTJUZNOSA-N 0 0 308.219 4.464 50 30 DIEARN O=C(/C=C/c1ccc(Br)cc1)c1cccc(O)c1 ZINC000004649235 181132268 /nfs/dbraw/zinc/13/22/68/181132268.db2.gz IIRXFNIZXUTCQA-RMKNXTFCSA-N 0 0 303.155 4.051 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccc3c4c(cccc42)CC3)c(F)c1 ZINC000004699588 181138868 /nfs/dbraw/zinc/13/88/68/181138868.db2.gz AKIBEMPLJWGFFV-UHFFFAOYSA-N 0 0 316.335 4.201 50 30 DIEARN Cc1sc2ncnc(N=NCc3c[nH]c4ccccc34)c2c1C ZINC000004680525 181136060 /nfs/dbraw/zinc/13/60/60/181136060.db2.gz YBFZARVNFXWTPB-ODCIPOBUSA-N 0 0 321.409 4.235 50 30 DIEARN Oc1ccc2ccccc2c1C=NN=c1[nH]c2ccccc2o1 ZINC000004746678 181146787 /nfs/dbraw/zinc/14/67/87/181146787.db2.gz TYARRTRIOQLGGW-YBFXNURJSA-N 0 0 303.321 4.133 50 30 DIEARN CCc1cccc2c(C(C)=O)cn(Cc3ccc(C#N)cc3)c21 ZINC000004757552 181149043 /nfs/dbraw/zinc/14/90/43/181149043.db2.gz LMMRVIYHDRBPNO-UHFFFAOYSA-N 0 0 302.377 4.326 50 30 DIEARN N#Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(F)c1 ZINC000004869994 181166291 /nfs/dbraw/zinc/16/62/91/181166291.db2.gz SJUWHZALHUSCBI-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN C=CCOc1cccc(C(=O)Nc2cccc(Cl)c2C)c1 ZINC000004869852 181166548 /nfs/dbraw/zinc/16/65/48/181166548.db2.gz VJUKKQYYSMFJNR-UHFFFAOYSA-N 0 0 301.773 4.466 50 30 DIEARN Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccccc1 ZINC000004891371 181168367 /nfs/dbraw/zinc/16/83/67/181168367.db2.gz WQHRBFZNKSGPIP-OUKQBFOZSA-N 0 0 315.376 4.031 50 30 DIEARN CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC#N)cc2)cc1 ZINC000004924235 181173616 /nfs/dbraw/zinc/17/36/16/181173616.db2.gz GJPIXNUPWFARIA-UHFFFAOYSA-N 0 0 323.392 4.243 50 30 DIEARN Cc1cc(-c2ccccc2)nc(N=NC(C)c2ccccc2)n1 ZINC000004947234 181177459 /nfs/dbraw/zinc/17/74/59/181177459.db2.gz CAIOAFRWOLEVOM-PXLXIMEGSA-N 0 0 302.381 4.288 50 30 DIEARN Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000004954256 181178769 /nfs/dbraw/zinc/17/87/69/181178769.db2.gz XVOCEKOSQBFFHW-DJIMGWMZSA-N 0 0 310.459 4.161 50 30 DIEARN COc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1 ZINC000004980927 181183444 /nfs/dbraw/zinc/18/34/44/181183444.db2.gz KWEFCFANUZRUQS-FNORWQNLSA-N 0 0 313.740 4.386 50 30 DIEARN O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)o1 ZINC000005007767 181189958 /nfs/dbraw/zinc/18/99/58/181189958.db2.gz NYSMVFMMEZWRJQ-QGOAFFKASA-N 0 0 307.309 4.360 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)oc1C ZINC000005033057 181194189 /nfs/dbraw/zinc/19/41/89/181194189.db2.gz ZEESIGGIGVLUJX-UHFFFAOYSA-N 0 0 310.180 4.478 50 30 DIEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000005069000 181200488 /nfs/dbraw/zinc/20/04/88/181200488.db2.gz CPFXPUUECOSZEA-NYYWCZLTSA-N 0 0 300.741 4.023 50 30 DIEARN COc1ccc(OC)c(/C=C/C(=O)c2ccc(Cl)cc2)c1 ZINC000005072990 181201032 /nfs/dbraw/zinc/20/10/32/181201032.db2.gz XGJPZBMQSMYLCB-WEVVVXLNSA-N 0 0 302.757 4.253 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000005072987 181201107 /nfs/dbraw/zinc/20/11/07/181201107.db2.gz HWQRQPHTTJSKKY-KRXBUXKQSA-N 0 0 317.728 4.153 50 30 DIEARN COc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1 ZINC000005073233 181201306 /nfs/dbraw/zinc/20/13/06/181201306.db2.gz RUMWRPMENJLUAJ-JXMROGBWSA-N 0 0 317.182 4.354 50 30 DIEARN O=C(/C=C/c1ccccc1Br)c1ccc(O)cc1 ZINC000005128122 181207261 /nfs/dbraw/zinc/20/72/61/181207261.db2.gz RIWSFDMKZXGFFI-JXMROGBWSA-N 0 0 303.155 4.051 50 30 DIEARN Cn1cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 ZINC000005137521 181207950 /nfs/dbraw/zinc/20/79/50/181207950.db2.gz UAPVHWLZAOVSTH-IBGZPJMESA-N 0 0 321.424 4.247 50 30 DIEARN O=C1c2ccc(OCc3ccccc3)cc2O/C1=C\c1ccco1 ZINC000005184544 181214080 /nfs/dbraw/zinc/21/40/80/181214080.db2.gz KUTWCURDACSWIX-UNOMPAQXSA-N 0 0 318.328 4.475 50 30 DIEARN COc1cccc(OC)c1/C=C/C(=O)c1ccc(Cl)s1 ZINC000005211013 181216970 /nfs/dbraw/zinc/21/69/70/181216970.db2.gz WQSRFOAHPSQLCM-VOTSOKGWSA-N 0 0 308.786 4.315 50 30 DIEARN CCOc1cccc(/C=N/c2ccccc2Br)c1O ZINC000005273500 181225250 /nfs/dbraw/zinc/22/52/50/181225250.db2.gz ZURZGQVPQVXTDV-LICLKQGHSA-N 0 0 320.186 4.304 50 30 DIEARN COc1ccc(/C(=N\O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005526808 181253665 /nfs/dbraw/zinc/25/36/65/181253665.db2.gz NLXXWGSPQSMEKT-WMYGCIETSA-N 0 0 301.773 4.331 50 30 DIEARN Cc1cccc(/N=C2/NC(=O)/C(=C\c3cccs3)S2)c1C ZINC000005544867 181255137 /nfs/dbraw/zinc/25/51/37/181255137.db2.gz QIBNYSCVJURXFS-NTEUORMPSA-N 0 0 314.435 4.257 50 30 DIEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000005569749 181258269 /nfs/dbraw/zinc/25/82/69/181258269.db2.gz SIYKAHUQDROYHO-LZYBPNLTSA-N 0 0 310.140 4.348 50 30 DIEARN C=C(C)C[C@@H](C)C(=O)N1CCC(Nc2cccc(C)c2)CC1 ZINC000184149464 199680289 /nfs/dbraw/zinc/68/02/89/199680289.db2.gz QEECJINSHMUXJT-MRXNPFEDSA-N 0 0 300.446 4.000 50 30 DIEARN Cc1ccc(NC(=S)N(CCC#N)Cc2ccco2)c(C)c1 ZINC000005637740 181267513 /nfs/dbraw/zinc/26/75/13/181267513.db2.gz CHECXOMKCVOXTP-UHFFFAOYSA-N 0 0 313.426 4.009 50 30 DIEARN C=C(C)COc1cc2oc(-c3ccccc3)cc(O)c-2c(=O)c1 ZINC000005685821 181272387 /nfs/dbraw/zinc/27/23/87/181272387.db2.gz PDNOGDKAVIGMCM-UHFFFAOYSA-N 0 0 308.333 4.121 50 30 biogenic DIEARN N#CCSc1nccc(-c2cc(Cl)sc2Cl)n1 ZINC000005705270 181274833 /nfs/dbraw/zinc/27/48/33/181274833.db2.gz NGINCXHPSKIZEE-UHFFFAOYSA-N 0 0 302.211 4.128 50 30 DIEARN Cc1cccc(/C=C(/C(=O)c2ccccc2)C(=O)C(F)(F)F)c1 ZINC000005847348 181289081 /nfs/dbraw/zinc/28/90/81/181289081.db2.gz YAKBKIQRONQHAR-PTNGSMBKSA-N 0 0 318.294 4.393 50 30 DIEARN Cc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1 ZINC000005864381 181291361 /nfs/dbraw/zinc/29/13/61/181291361.db2.gz RPFDVHPULLVGMD-UHFFFAOYSA-N 0 0 307.378 4.209 50 30 DIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)C(C)(C)C)c1C#N ZINC000005921665 181296657 /nfs/dbraw/zinc/29/66/57/181296657.db2.gz MPSRGTSLHKCAKX-UHFFFAOYSA-N 0 0 309.413 4.010 50 30 DIEARN N#CCN(C(=O)c1ccc2ccc(Cl)cc2n1)c1ccccc1 ZINC000089841174 192883251 /nfs/dbraw/zinc/88/32/51/192883251.db2.gz KAMHZMOYLAHBHF-UHFFFAOYSA-N 0 0 321.767 4.059 50 30 DIEARN N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCO3)[nH]c1=S ZINC000005997829 181304353 /nfs/dbraw/zinc/30/43/53/181304353.db2.gz WXBKCEOFHYERSP-UHFFFAOYSA-N 0 0 324.283 4.030 50 30 DIEARN C#CC(CC)(CC)NC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000006083106 181311235 /nfs/dbraw/zinc/31/12/35/181311235.db2.gz XKCWNVNJBNYQPH-UHFFFAOYSA-N 0 0 305.421 4.204 50 30 DIEARN CO/N=C1/C[C@@H](C)Cc2nnc(-c3ccc(Cl)c(C)c3)cc21 ZINC000006268016 181324431 /nfs/dbraw/zinc/32/44/31/181324431.db2.gz SROVBKHHLXJYRF-ZDPQPNMKSA-N 0 0 315.804 4.038 50 30 DIEARN N#Cc1ccc(-c2ccc(OC(=O)Cc3cccs3)cc2)cc1 ZINC000006372271 181334747 /nfs/dbraw/zinc/33/47/47/181334747.db2.gz UQSVKDOTLWRJPO-UHFFFAOYSA-N 0 0 319.385 4.435 50 30 DIEARN FC(F)Sc1ccc(NC(=S)NN=C2CCCC2)cc1 ZINC000006407241 181338472 /nfs/dbraw/zinc/33/84/72/181338472.db2.gz NKESTKCYZLBEDD-UHFFFAOYSA-N 0 0 315.414 4.218 50 30 DIEARN Cc1ccc2[nH]c(CSc3nc(C)cc(C)c3C#N)nc2c1 ZINC000006493792 181345949 /nfs/dbraw/zinc/34/59/49/181345949.db2.gz GPHMYOVIOIYQHA-UHFFFAOYSA-N 0 0 308.410 4.047 50 30 DIEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc2ccccc2c1 ZINC000006583283 181356700 /nfs/dbraw/zinc/35/67/00/181356700.db2.gz VDUKUSDKIHIPMY-CQSZACIVSA-N 0 0 316.360 4.117 50 30 DIEARN CC[C@@H](C)c1ccccc1NC(=O)COc1ccccc1C#N ZINC000006618899 181361792 /nfs/dbraw/zinc/36/17/92/181361792.db2.gz YEONFZVYXTXMII-CQSZACIVSA-N 0 0 308.381 4.089 50 30 DIEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3[C@@H](C)C[C@]21C ZINC000247951990 202701119 /nfs/dbraw/zinc/70/11/19/202701119.db2.gz MLZOUZLJIKTUIT-CPUZAZTQSA-N 0 0 324.464 4.162 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1ccccc1)=Cc1ccccc1 ZINC000006681963 181370607 /nfs/dbraw/zinc/37/06/07/181370607.db2.gz HRZICSLNCQZNOI-QQWZAAIYSA-N 0 0 320.421 4.171 50 30 DIEARN C=CCSc1nnc(NC(=O)C[C@@H](C)CC(C)(C)C)s1 ZINC000006704851 181375438 /nfs/dbraw/zinc/37/54/38/181375438.db2.gz PTFUSFNGPQBVPE-SNVBAGLBSA-N 0 0 313.492 4.217 50 30 DIEARN COC(=O)c1ccc(/C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000207554855 201433358 /nfs/dbraw/zinc/43/33/58/201433358.db2.gz KZXWKTKVZUEFJX-DAXSKMNVSA-N 0 0 324.420 4.272 50 30 DIEARN Cc1ccccc1-c1[nH]c2c(C#N)cnn2c1NC1CCCCC1 ZINC000006768463 181385677 /nfs/dbraw/zinc/38/56/77/181385677.db2.gz IUDRKURCQPGIKG-UHFFFAOYSA-N 0 0 319.412 4.254 50 30 DIEARN N#C[C@H](C(=O)c1cccs1)c1ccc(Br)cc1 ZINC000006829211 181396149 /nfs/dbraw/zinc/39/61/49/181396149.db2.gz HQTUQNVFGUYRQA-NSHDSACASA-N 0 0 306.184 4.001 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C ZINC000257359137 203069407 /nfs/dbraw/zinc/06/94/07/203069407.db2.gz YPVUHOBTCWJYNQ-KNJMJIDISA-N 0 0 300.442 4.189 50 30 DIEARN Cc1nc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cs1 ZINC000007437960 181466189 /nfs/dbraw/zinc/46/61/89/181466189.db2.gz RHJARDXCZSNBIZ-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN N#Cc1ccc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)cc1 ZINC000008321798 181547465 /nfs/dbraw/zinc/54/74/65/181547465.db2.gz WMJGDNCODOAGMM-CMDGGOBGSA-N 0 0 301.305 4.185 50 30 DIEARN COc1cccc(-c2nc(COc3ccccc3C#N)cs2)c1 ZINC000008394091 181554027 /nfs/dbraw/zinc/55/40/27/181554027.db2.gz KNQKMGHPRSEPAY-UHFFFAOYSA-N 0 0 322.389 4.269 50 30 DIEARN C=CCOc1nc(-c2ccccc2)c2c(c1C#N)CC(C)(C)OC2 ZINC000012324415 181750638 /nfs/dbraw/zinc/75/06/38/181750638.db2.gz KBKDJFMSIRXKDN-UHFFFAOYSA-N 0 0 320.392 4.036 50 30 DIEARN N#Cc1c2c(c(-c3ccco3)nc1OCc1ccccc1)CCC2 ZINC000012324499 181750981 /nfs/dbraw/zinc/75/09/81/181750981.db2.gz APBSJZSSCPYBGK-UHFFFAOYSA-N 0 0 316.360 4.281 50 30 DIEARN C#Cc1cccc(NC(=O)Cc2c(Cl)cccc2Cl)c1 ZINC000012902629 181809443 /nfs/dbraw/zinc/80/94/43/181809443.db2.gz JKJPBBVZFHYFED-UHFFFAOYSA-N 0 0 304.176 4.156 50 30 DIEARN O=C(/C=C/c1cccc(Br)c1)c1cccc(O)c1 ZINC000013141340 181832885 /nfs/dbraw/zinc/83/28/85/181832885.db2.gz WFTJGIHTMBIWPB-BQYQJAHWSA-N 0 0 303.155 4.051 50 30 DIEARN C=CCn1c(=S)[nH]nc1C(C)(C)Oc1ccc(Cl)c(C)c1 ZINC000017056807 182074173 /nfs/dbraw/zinc/07/41/73/182074173.db2.gz NCAFTSOYWJHKKY-UHFFFAOYSA-N 0 0 323.849 4.403 50 30 DIEARN Cc1cccc(/N=C/c2c3c(ccc2O)oc2c3CCCC2)n1 ZINC000017917927 182087495 /nfs/dbraw/zinc/08/74/95/182087495.db2.gz URYCQBDIEBTRTH-RGVLZGJSSA-N 0 0 306.365 4.471 50 30 DIEARN Oc1ccccc1/C=N/[C@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000018085899 182092813 /nfs/dbraw/zinc/09/28/13/182092813.db2.gz BCYPKVNJMLMPFO-HEHNLYSKSA-N 0 0 317.388 4.286 50 30 DIEARN Cc1cc(C)c(C(=O)Cc2nc3ccccc3[nH]c2=O)c(C)c1 ZINC000017918356 182088021 /nfs/dbraw/zinc/08/80/21/182088021.db2.gz HDQRCXZIFUVSEK-MHWRWJLKSA-N 0 0 306.365 4.392 50 30 DIEARN NC(=O)c1c(/N=C/c2ccccc2Cl)sc2c1CCCC2 ZINC000018285765 182101180 /nfs/dbraw/zinc/10/11/80/182101180.db2.gz YUGLDVXXTRPLOK-DJKKODMXSA-N 0 0 318.829 4.130 50 30 DIEARN N#Cc1c(Nc2ccccc2)ccnc1NCc1ccccc1 ZINC000019595354 182132772 /nfs/dbraw/zinc/13/27/72/182132772.db2.gz USZLUOBMZQNDDD-UHFFFAOYSA-N 0 0 300.365 4.309 50 30 DIEARN COc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)cc1 ZINC000019782341 182148083 /nfs/dbraw/zinc/14/80/83/182148083.db2.gz QWQSAYATVLIFFQ-UHFFFAOYSA-N 0 0 319.339 4.017 50 30 DIEARN Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1 ZINC000019809330 182152925 /nfs/dbraw/zinc/15/29/25/182152925.db2.gz ULMVEMLCXMFMMN-UHFFFAOYSA-N 0 0 309.756 4.424 50 30 DIEARN CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)cc1 ZINC000019879646 182159815 /nfs/dbraw/zinc/15/98/15/182159815.db2.gz VWTRJDYGQHVIKW-UHFFFAOYSA-N 0 0 315.376 4.268 50 30 DIEARN Cc1ccc(NCc2ccccc2C#N)c(Br)c1 ZINC000020039901 182183161 /nfs/dbraw/zinc/18/31/61/182183161.db2.gz CPTYNCXSJSTZQP-UHFFFAOYSA-N 0 0 301.187 4.241 50 30 DIEARN CCN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1 ZINC000020115477 182188447 /nfs/dbraw/zinc/18/84/47/182188447.db2.gz FDEDPDNSNLGYJX-IWGRKNQJSA-N 0 0 303.405 4.058 50 30 DIEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCc1ccccc1 ZINC000020446602 182218241 /nfs/dbraw/zinc/21/82/41/182218241.db2.gz YPVMDKMHSHYHPU-DHZHZOJOSA-N 0 0 319.339 4.468 50 30 DIEARN O=C(Nc1c(=O)oc2ccccc2c1NC1CCCC1)C1CC1 ZINC000020533771 182227513 /nfs/dbraw/zinc/22/75/13/182227513.db2.gz VMWSGKATXAUEDI-UHFFFAOYSA-N 0 0 312.369 4.146 50 30 DIEARN Cc1noc2c1[C@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020716814 182243552 /nfs/dbraw/zinc/24/35/52/182243552.db2.gz IASWXXASTMJKPK-HNNXBMFYSA-N 0 0 314.410 4.245 50 30 DIEARN Cc1noc2c1[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020716818 182243820 /nfs/dbraw/zinc/24/38/20/182243820.db2.gz IASWXXASTMJKPK-OAHLLOKOSA-N 0 0 314.410 4.245 50 30 DIEARN CC(C)CCNc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 ZINC000020827526 182248112 /nfs/dbraw/zinc/24/81/12/182248112.db2.gz KVGXDXFKNUMILO-UHFFFAOYSA-N 0 0 315.461 4.386 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccccc2SC(F)F)c1 ZINC000021013150 182260297 /nfs/dbraw/zinc/26/02/97/182260297.db2.gz TVMSDNOBXWFOIN-UHFFFAOYSA-N 0 0 304.321 4.125 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)C(C#N)(C#N)[C@@H](c1cccs1)CC2=O ZINC000022034789 182305657 /nfs/dbraw/zinc/30/56/57/182305657.db2.gz UQMROXWRKLGSEL-LLVKDONJSA-N 0 0 324.405 4.006 50 30 DIEARN COc1ccccc1CNc1nc(-c2ccc(C#N)cc2)cs1 ZINC000022459374 182322107 /nfs/dbraw/zinc/32/21/07/182322107.db2.gz PSIDJMLSYFPREU-UHFFFAOYSA-N 0 0 321.405 4.302 50 30 DIEARN CCCOc1ccc(/C=C2\COc3ccc(OC)cc3C2=O)cc1 ZINC000022958180 182343496 /nfs/dbraw/zinc/34/34/96/182343496.db2.gz SOMSMVVNGWKHJD-RVDMUPIBSA-N 0 0 324.376 4.143 50 30 DIEARN CO/N=C/c1ccc(-c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000022873194 182338369 /nfs/dbraw/zinc/33/83/69/182338369.db2.gz HVPWVGLNBKFDOP-IFRROFPPSA-N 0 0 314.694 4.401 50 30 DIEARN Cc1ccc(N(Cc2ccco2)C(=O)c2cccc(C#N)c2)cc1 ZINC000024636771 182385943 /nfs/dbraw/zinc/38/59/43/182385943.db2.gz SBYQYKWFLFGWGZ-UHFFFAOYSA-N 0 0 316.360 4.307 50 30 DIEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 ZINC000029245497 182558028 /nfs/dbraw/zinc/55/80/28/182558028.db2.gz FDBHZYFNPDLKNG-LLVKDONJSA-N 0 0 318.298 4.068 50 30 DIEARN CC(CNc1ncccc1C#N)(c1ccccc1)c1ccccc1 ZINC000040004993 183027499 /nfs/dbraw/zinc/02/74/99/183027499.db2.gz OZFMEDCNVIWLLX-UHFFFAOYSA-N 0 0 313.404 4.371 50 30 DIEARN N#Cc1ccc(NC(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1 ZINC000040086422 183031821 /nfs/dbraw/zinc/03/18/21/183031821.db2.gz CVHBHNBQVSGQOM-UHFFFAOYSA-N 0 0 318.336 4.221 50 30 DIEARN C=CCSc1ccccc1NC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000040104105 183035769 /nfs/dbraw/zinc/03/57/69/183035769.db2.gz XSAHBTZBVZRIJF-OKILXGFUSA-N 0 0 304.459 4.475 50 30 DIEARN COc1cccc2cc(/C=C/C(=O)c3cccc(C#N)c3)oc21 ZINC000040140020 183039239 /nfs/dbraw/zinc/03/92/39/183039239.db2.gz NWTDDCCTBDLLNC-CMDGGOBGSA-N 0 0 303.317 4.209 50 30 DIEARN C=CCNc1nc(Nc2cccc([C@H](C)O)c2)nc2ccccc21 ZINC000041150601 183177681 /nfs/dbraw/zinc/17/76/81/183177681.db2.gz UCEWDAWHWJOWAK-ZDUSSCGKSA-N 0 0 320.396 4.025 50 30 DIEARN O=C(/C=C/c1ccc(OCc2cscn2)cc1)c1cccnc1 ZINC000042665184 183295133 /nfs/dbraw/zinc/29/51/33/183295133.db2.gz RCFHYWQPIWNYFW-VMPITWQZSA-N 0 0 322.389 4.013 50 30 DIEARN C/C(=N\NCOc1c(C)cccc1C)c1ccc2c(c1)CCC2 ZINC000043761328 183385212 /nfs/dbraw/zinc/38/52/12/183385212.db2.gz PGUPTZLJQVYGSK-CJLVFECKSA-N 0 0 308.425 4.142 50 30 DIEARN O=[N+]([O-])c1ccc(N=NC2CCCCCCCC2)c([N+](=O)[O-])c1 ZINC000045069802 183479820 /nfs/dbraw/zinc/47/98/20/183479820.db2.gz UHWVJGTZJCSSLJ-UHFFFAOYSA-N 0 0 320.349 4.405 50 30 DIEARN Cc1cc(-c2noc([C@H](C)Oc3ccccc3C#N)n2)ccc1F ZINC000109557223 194273877 /nfs/dbraw/zinc/27/38/77/194273877.db2.gz AUAWQJQBENWOSN-LBPRGKRZSA-N 0 0 323.327 4.196 50 30 DIEARN C=C(Cl)CS(=O)(=O)Cc1ccccc1Oc1ccccc1 ZINC000058210894 184088587 /nfs/dbraw/zinc/08/85/87/184088587.db2.gz WEVSNZMGZGLIOR-UHFFFAOYSA-N 0 0 322.813 4.146 50 30 DIEARN Cc1noc([C@@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1 ZINC000058297073 184102670 /nfs/dbraw/zinc/10/26/70/184102670.db2.gz UFIQFTIHEYYVAH-GFCCVEGCSA-N 0 0 320.352 4.215 50 30 DIEARN C#CCN(C(=O)c1cc(SC)ccc1Cl)C1CCCCC1 ZINC000060163684 184144924 /nfs/dbraw/zinc/14/49/24/184144924.db2.gz LKICTUHLJRMOCV-UHFFFAOYSA-N 0 0 321.873 4.470 50 30 DIEARN CCOc1ccc2ncc(C#N)c(Nc3cccc(OC)c3)c2c1 ZINC000064438764 184297175 /nfs/dbraw/zinc/29/71/75/184297175.db2.gz NBGRLGAQEQNAMP-UHFFFAOYSA-N 0 0 319.364 4.257 50 30 DIEARN COc1ccc(OC)c(Nc2c(C#N)cnc3ccc(F)cc32)c1 ZINC000064438643 184297235 /nfs/dbraw/zinc/29/72/35/184297235.db2.gz CTRXYHZMPUZJNM-UHFFFAOYSA-N 0 0 323.327 4.006 50 30 DIEARN C/C(=N\OCCOc1ccccc1)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000012350904 256525054 /nfs/dbraw/zinc/52/50/54/256525054.db2.gz HPJNVMVOTIKLBE-JKMYOGEHSA-N 0 0 313.372 4.401 50 30 DIEARN Cc1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c(C)n1C(C)C ZINC000041497109 256533828 /nfs/dbraw/zinc/53/38/28/256533828.db2.gz RCWIJMIAXYWXQJ-HNNXBMFYSA-N 0 0 320.396 4.052 50 30 DIEARN CC(C)(C#N)C(=O)Nc1cccc(COC2CCCCC2)c1 ZINC000096134067 256553857 /nfs/dbraw/zinc/55/38/57/256553857.db2.gz JECVOQSHRKAJGQ-UHFFFAOYSA-N 0 0 300.402 4.024 50 30 DIEARN Cn1nccc1/C=C\C(=O)c1ccc(Oc2ccccc2)cc1 ZINC000097015604 256557717 /nfs/dbraw/zinc/55/77/17/256557717.db2.gz TXUHWQRAGWJJIW-XFXZXTDPSA-N 0 0 304.349 4.109 50 30 DIEARN CCCCCCCOc1ccc(/C=C2\C(=O)ON=C2C)cc1 ZINC000100090040 256560538 /nfs/dbraw/zinc/56/05/38/256560538.db2.gz VRELRJCWCCYJHW-LGMDPLHJSA-N 0 0 301.386 4.352 50 30 DIEARN CC(N=Nc1nc(-c2ccccc2)cs1)c1ccccc1O ZINC000100409281 256563012 /nfs/dbraw/zinc/56/30/12/256563012.db2.gz PVRNQLDWHYYLJU-UNOMPAQXSA-N 0 0 309.394 4.352 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(Cl)cc2)cc1OC ZINC000102965178 256574245 /nfs/dbraw/zinc/57/42/45/256574245.db2.gz LPFMUPJAHVNWQF-KTKRTIGZSA-N 0 0 317.772 4.166 50 30 DIEARN C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12 ZINC000252428541 256611060 /nfs/dbraw/zinc/61/10/60/256611060.db2.gz KMNSRETXNDRTCN-LFMXGZDGSA-N 0 0 300.442 4.045 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N\O)CC[C@]34C)[C@H]1CC[C@@H]2O ZINC000253531040 256616704 /nfs/dbraw/zinc/61/67/04/256616704.db2.gz VHLNMRCAXRWHOK-COHYKEEXSA-N 0 0 305.462 4.220 50 30 DIEARN COC(=O)c1ccccc1N=CC[C@H](C)CCCC(C)(C)O ZINC000255964242 257274911 /nfs/dbraw/zinc/27/49/11/257274911.db2.gz BFBPISPWJZMWJN-CQSZACIVSA-N 0 0 305.418 4.143 50 30 DIEARN O=C1c2c(c(Cl)ccc2Cl)O/C1=C\c1ccc(O)cc1 ZINC000299738207 257256109 /nfs/dbraw/zinc/25/61/09/257256109.db2.gz JQCKQQMQMAAZHY-GHXNOFRVSA-N 0 0 307.132 4.315 50 30 DIEARN C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000000452912 257262541 /nfs/dbraw/zinc/26/25/41/257262541.db2.gz CITSPJPHVMRZRI-UHFFFAOYSA-N 0 0 316.784 4.469 50 30 DIEARN C=CC(=O)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F ZINC000328597393 257265041 /nfs/dbraw/zinc/26/50/41/257265041.db2.gz GQBMZMGGWDQGKN-UHFFFAOYSA-N 0 0 323.318 4.150 50 30 DIEARN C=CC(=O)N[C@H](c1ccc(F)c(F)c1)C(C)(C)[NH+]1CCCC1 ZINC000328599945 257265289 /nfs/dbraw/zinc/26/52/89/257265289.db2.gz USDSCUSIEVTAGC-MRXNPFEDSA-N 0 0 308.372 4.023 50 30 DIEARN C=CC(=O)N[C@@H](c1ccc(F)c(F)c1)C(C)(C)[NH+]1CCCC1 ZINC000328599944 257265408 /nfs/dbraw/zinc/26/54/08/257265408.db2.gz USDSCUSIEVTAGC-INIZCTEOSA-N 0 0 308.372 4.023 50 30 DIEARN Cc1cc(C(=O)Nc2cccc(OC(F)(F)F)c2)c(C)n1C ZINC000328590794 257265829 /nfs/dbraw/zinc/26/58/29/257265829.db2.gz YTNQMXJTMQSYTG-UHFFFAOYSA-N 0 0 312.291 4.177 50 30 DIEARN CC(=O)OC1=C2C(=O)CC[C@@]2(C)CC2=C(C)CCC[C@@]2(C)C1 ZINC000071786179 262518735 /nfs/dbraw/zinc/51/87/35/262518735.db2.gz BHSSXACVWYUABP-OALUTQOASA-N 0 0 302.414 4.473 50 30 DIEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 ZINC000028743364 333411564 /nfs/dbraw/zinc/41/15/64/333411564.db2.gz GTZXMGAECWVDAY-SNVBAGLBSA-N 0 0 319.191 4.356 50 30 DIEARN C[C@H](Cc1ccncc1)NC(=O)N[C@@H]1CCCCC12CCCC2 ZINC000329617680 336010960 /nfs/dbraw/zinc/01/09/60/336010960.db2.gz 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BGVJYSSZEMXZKA-NDENLUEZSA-N 0 0 324.409 4.050 50 30 DIEARN COc1ccc(C(=O)C=CSc2nc3cc(C)ccc3[nH]2)cc1 ZINC000000068571 523538289 /nfs/dbraw/zinc/53/82/89/523538289.db2.gz GORUEBRVDFNCIY-MDZDMXLPSA-N 0 0 324.405 4.369 50 30 DIEARN COc1ccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000033340253 523541094 /nfs/dbraw/zinc/54/10/94/523541094.db2.gz HZKIPDQSEBVKMM-CPNJWEJPSA-N 0 0 307.393 4.189 50 30 DIEARN COc1ccc(C(=O)/C=C\c2ccc(Br)cc2)cc1 ZINC000032173648 523543967 /nfs/dbraw/zinc/54/39/67/523543967.db2.gz DDKSEIMPHBCIKS-WCIBSUBMSA-N 0 0 317.182 4.354 50 30 DIEARN Cc1ccc(CCC(=O)[C@H](C#N)c2nc3ccccc3s2)o1 ZINC000002709861 524304410 /nfs/dbraw/zinc/30/44/10/524304410.db2.gz UTRDNYXWSOEGSI-ZDUSSCGKSA-N 0 0 310.378 4.007 50 30 DIEARN COc1ccc(NC(C)=CC(=O)c2ccc(C)cc2)c(OC)c1 ZINC000002994016 524379778 /nfs/dbraw/zinc/37/97/78/524379778.db2.gz DFORSXKFVFRFDT-SDNWHVSQSA-N 0 0 311.381 4.211 50 30 DIEARN COc1ccc2c(c1)C(=O)/C(=C/C=C\c1ccccc1OC)CC2 ZINC000033317423 525506077 /nfs/dbraw/zinc/50/60/77/525506077.db2.gz DBFZKVNIRCVOBU-DJZAMEBTSA-N 0 0 320.388 4.473 50 30 DIEARN Cc1ccc(C)c(/C=C/C(=O)c2cccc(N3CCOCC3)c2)c1 ZINC000011334663 526258172 /nfs/dbraw/zinc/25/81/72/526258172.db2.gz QXPYPZIJTMLVIA-CMDGGOBGSA-N 0 0 321.420 4.036 50 30 DIEARN Oc1ccccc1/C=N/CCCCCC/N=C/c1ccccc1O ZINC000018144169 526369811 /nfs/dbraw/zinc/36/98/11/526369811.db2.gz DXVHKINVBJRBGQ-YHARCJFQSA-N 0 0 324.424 4.196 50 30 DIEARN Oc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1 ZINC000004405458 526370027 /nfs/dbraw/zinc/37/00/27/526370027.db2.gz LEQQOYPNVRSCDK-RCCKNPSSSA-N 0 0 302.377 4.433 50 30 DIEARN c1ccc(CSc2nnc(NC3=NCCCCC3)s2)cc1 ZINC000002659637 526475301 /nfs/dbraw/zinc/47/53/01/526475301.db2.gz JQNJOSCVCGYASE-UHFFFAOYSA-N 0 0 318.471 4.024 50 30 DIEARN C=C(Cl)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3 ZINC000002986425 563747800 /nfs/dbraw/zinc/74/78/00/563747800.db2.gz DPVSDZIGSBUFRS-UHFFFAOYSA-N 0 0 311.164 4.066 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Oc1ccc(Br)cc1C2 ZINC000000138656 563222849 /nfs/dbraw/zinc/22/28/49/563222849.db2.gz QQIVMYHTGPHAKS-UHFFFAOYSA-N 0 0 307.187 4.027 50 30 DIEARN O=C(OC1=C(Cl)C(=O)CCC1)c1cccc(C(F)(F)F)c1 ZINC000000149089 563224731 /nfs/dbraw/zinc/22/47/31/563224731.db2.gz OHVKWQNOVARMIX-UHFFFAOYSA-N 0 0 318.678 4.066 50 30 DIEARN O=C1/C(=N/c2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000000157436 563225754 /nfs/dbraw/zinc/22/57/54/563225754.db2.gz BKDJQKWSOBVCMR-LSDHQDQOSA-N 0 0 312.372 4.354 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3)C2)cc1OC ZINC000000337492 563242039 /nfs/dbraw/zinc/24/20/39/563242039.db2.gz FAWSSEUFDSVXJC-HNNXBMFYSA-N 0 0 323.392 4.146 50 30 DIEARN COc1ccc(NC=CC(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000000432125 563253363 /nfs/dbraw/zinc/25/33/63/563253363.db2.gz QKKZNLOVELBVRQ-MDZDMXLPSA-N 0 0 317.772 4.166 50 30 DIEARN COc1ccc(/C=C2\N=C(SC)SC2=O)c2ccccc12 ZINC000000457908 563257977 /nfs/dbraw/zinc/25/79/77/563257977.db2.gz FVUVZTKAWUIJBE-LCYFTJDESA-N 0 0 315.419 4.182 50 30 DIEARN S=C(N/N=C/c1cccc2ccccc12)Nc1ccccc1 ZINC000000491659 563263359 /nfs/dbraw/zinc/26/33/59/563263359.db2.gz PVQDDACNFDEBIC-CPNJWEJPSA-N 0 0 305.406 4.160 50 30 DIEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@@H](c3ccccc3)C12 ZINC000000536873 563265654 /nfs/dbraw/zinc/26/56/54/563265654.db2.gz JEOHNQZNTWELTO-IBGZPJMESA-N 0 0 315.376 4.058 50 30 DIEARN CCc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc1 ZINC000001302456 563280683 /nfs/dbraw/zinc/28/06/83/563280683.db2.gz AWSSWYVBDWKJLL-XDHOZWIPSA-N 0 0 322.437 4.361 50 30 DIEARN N#CC(C#N)[C@H](CC(=O)c1cccs1)c1ccccc1Cl ZINC000001262456 563280859 /nfs/dbraw/zinc/28/08/59/563280859.db2.gz YBTFOYKMPSDHEN-ZDUSSCGKSA-N 0 0 314.797 4.421 50 30 DIEARN CCCCCCC[C@H]1[NH2+][C@H](C(=O)[O-])Cc2c3ccccc3[nH]c21 ZINC000002026668 563298132 /nfs/dbraw/zinc/29/81/32/563298132.db2.gz VADYAQMHULVEOU-SJORKVTESA-N 0 0 314.429 4.168 50 30 DIEARN CCCCCCCc1nnc(NC(=O)c2cccs2)s1 ZINC000002070420 563299136 /nfs/dbraw/zinc/29/91/36/563299136.db2.gz GMGMOAVIAFWJMD-UHFFFAOYSA-N 0 0 309.460 4.365 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc21 ZINC000002073054 563299758 /nfs/dbraw/zinc/29/97/58/563299758.db2.gz AXUGTHCCJQDJKW-UHFFFAOYSA-N 0 0 302.377 4.126 50 30 DIEARN CC(C)(C)C(=O)ON=C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000002163177 563300700 /nfs/dbraw/zinc/30/07/00/563300700.db2.gz PZAOPZLHMQWQCR-UHFFFAOYSA-N 0 0 317.335 4.307 50 30 DIEARN CCCCCCCC[C@@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 ZINC000002187220 563301394 /nfs/dbraw/zinc/30/13/94/563301394.db2.gz TVVDLGOCXOWACB-SJORKVTESA-N 0 0 317.429 4.307 50 30 DIEARN COc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1 ZINC000002636218 563311163 /nfs/dbraw/zinc/31/11/63/563311163.db2.gz YDGODOSFURIMFP-UHFFFAOYSA-N 0 0 301.415 4.012 50 30 DIEARN CC(=O)C(N=Nc1ccccc1)=C(C)N[C@@H](C)c1ccccc1 ZINC000584904297 563326363 /nfs/dbraw/zinc/32/63/63/563326363.db2.gz HGYQILNPJXHBSR-RBKXKXKGSA-N 0 0 307.397 4.266 50 30 DIEARN Cc1cc(C)c(C)c(SCC(=O)N[C@@](C)(C#N)C(C)C)c1C ZINC000010560543 563327550 /nfs/dbraw/zinc/32/75/50/563327550.db2.gz XSNZKUWBILPJFX-SFHVURJKSA-N 0 0 318.486 4.067 50 30 DIEARN CCCCCCCC[C@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 ZINC000008385344 563346721 /nfs/dbraw/zinc/34/67/21/563346721.db2.gz TVVDLGOCXOWACB-DLBZAZTESA-N 0 0 317.429 4.307 50 30 DIEARN CCC(Cl)=NOC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000008445222 563346953 /nfs/dbraw/zinc/34/69/53/563346953.db2.gz FJQYVRHLYYAXHX-BOPFTXTBSA-N 0 0 311.794 4.009 50 30 DIEARN Cc1[nH]c2ccccc2c1CN=Nc1oc(C(C)(C)C)nc1C#N ZINC000011916146 563361133 /nfs/dbraw/zinc/36/11/33/563361133.db2.gz NHHORCXQHRKWHV-KEBDBYFISA-N 0 0 321.384 4.080 50 30 DIEARN COc1ccccc1[C@@H](C#N)N1N=C(C)C[C@@H]1c1ccccc1 ZINC000012867979 563374547 /nfs/dbraw/zinc/37/45/47/563374547.db2.gz OMRBGBHCGXEENR-QZTJIDSGSA-N 0 0 305.381 4.083 50 30 DIEARN Cc1sc(-n2cccc2)c(C(=O)Nc2cccc(C#N)c2)c1C ZINC000012901428 563374881 /nfs/dbraw/zinc/37/48/81/563374881.db2.gz GQHYQYLLPHGCKF-UHFFFAOYSA-N 0 0 321.405 4.280 50 30 DIEARN CC(=O)N(C)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000013126567 563378856 /nfs/dbraw/zinc/37/88/56/563378856.db2.gz PGOPGDACDQVNKB-FYJGNVAPSA-N 0 0 318.376 4.279 50 30 DIEARN COc1ccc(CNC(=S)Nc2cccc(C)c2C)cc1 ZINC000013468646 563381800 /nfs/dbraw/zinc/38/18/00/563381800.db2.gz HWZDGASMLUDYNY-UHFFFAOYSA-N 0 0 300.427 4.210 50 30 DIEARN COc1ccc(CCNC(=S)Nc2cccc(C)c2C)cc1 ZINC000013468643 563381892 /nfs/dbraw/zinc/38/18/92/563381892.db2.gz LSJZUANNPWNIDE-UHFFFAOYSA-N 0 0 314.454 4.252 50 30 DIEARN CCN1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000013536894 563382812 /nfs/dbraw/zinc/38/28/12/563382812.db2.gz FDEDPDNSNLGYJX-LRVMPXQBSA-N 0 0 303.405 4.058 50 30 DIEARN COc1ccc(NC(=S)N[C@H](C)Cc2cccs2)cc1 ZINC000013685739 563385628 /nfs/dbraw/zinc/38/56/28/563385628.db2.gz CLOLPUXUKBYDTC-LLVKDONJSA-N 0 0 306.456 4.086 50 30 DIEARN CCn1c(/C=N/c2nc3ccccc3n2CC)nc2ccccc21 ZINC000013756738 563388794 /nfs/dbraw/zinc/38/87/94/563388794.db2.gz FEFXHOUYZHHXNJ-DEDYPNTBSA-N 0 0 317.396 4.176 50 30 DIEARN N#Cc1cccc(C(=O)Nc2cc(Cl)cc3cccnc32)c1 ZINC000032753676 563390729 /nfs/dbraw/zinc/39/07/29/563390729.db2.gz NZYBZLDUBOUESV-UHFFFAOYSA-N 0 0 307.740 4.012 50 30 DIEARN Cc1c(Cl)cccc1Nc1nnc(S[C@H](C)C#N)s1 ZINC000014183283 563397637 /nfs/dbraw/zinc/39/76/37/563397637.db2.gz GHBRJDUMGSJMIO-SSDOTTSWSA-N 0 0 310.835 4.248 50 30 DIEARN C=CCc1ccccc1O[C@@H](C)c1nc2cc(OC)ccc2[nH]1 ZINC000033004185 563461582 /nfs/dbraw/zinc/46/15/82/563461582.db2.gz WQLPVZFTBDIGQF-ZDUSSCGKSA-N 0 0 308.381 4.440 50 30 DIEARN Cc1ccc(-n2c(N)c(C#N)c(-c3ccccc3)nc2=S)cc1 ZINC000004623863 563478120 /nfs/dbraw/zinc/47/81/20/563478120.db2.gz VRCWXZJWUJTEAL-UHFFFAOYSA-N 0 0 318.405 4.031 50 30 DIEARN N#Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1 ZINC000584895621 563505250 /nfs/dbraw/zinc/50/52/50/563505250.db2.gz MWZMZKWWZPSSKY-PKOBYXMFSA-N 0 0 304.393 4.014 50 30 DIEARN CCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1OC ZINC000000063801 563517718 /nfs/dbraw/zinc/51/77/18/563517718.db2.gz HDXGFKNZRHVTQR-GZTJUZNOSA-N 0 0 312.390 4.423 50 30 DIEARN Cc1cc(N2C[C@@H](C)C[C@H](C)C2)n2c3ccccc3nc2c1C#N ZINC000000083687 563524693 /nfs/dbraw/zinc/52/46/93/563524693.db2.gz KAAGQXWQHHUCBP-KBPBESRZSA-N 0 0 318.424 4.150 50 30 DIEARN CC(=CC(=O)C(F)(F)F)Nc1ccc(OC(F)(F)F)cc1 ZINC000100095084 563545806 /nfs/dbraw/zinc/54/58/06/563545806.db2.gz GFNWVWUEZZVVMI-SREVYHEPSA-N 0 0 313.197 4.032 50 30 DIEARN COc1cc(Br)cc(/C=N/c2ccc(F)cc2)c1O ZINC000100318841 563549465 /nfs/dbraw/zinc/54/94/65/563549465.db2.gz LNJWIBREDXCBRL-CAOOACKPSA-N 0 0 324.149 4.053 50 30 DIEARN O=C1c2ccccc2C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100502229 563551487 /nfs/dbraw/zinc/55/14/87/563551487.db2.gz KXGFERXAZPKQAP-UHFFFAOYSA-N 0 0 317.266 4.080 50 30 DIEARN CC(C)C1=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](C)CC1 ZINC000100670267 563552732 /nfs/dbraw/zinc/55/27/32/563552732.db2.gz ZALKZLTYDBGFJP-OZEUQTTQSA-N 0 0 318.333 4.037 50 30 DIEARN CCc1ccc(O)c(/N=C/c2ccc(Br)cc2)c1 ZINC000102424674 563559419 /nfs/dbraw/zinc/55/94/19/563559419.db2.gz XPEDWPWAZRCYEN-LICLKQGHSA-N 0 0 304.187 4.468 50 30 DIEARN Cc1cc(/N=C/c2ccccc2O)ccc1NC(=O)c1ccco1 ZINC000102422494 563559511 /nfs/dbraw/zinc/55/95/11/563559511.db2.gz QPOIPPBPRZRFNS-UDWIEESQSA-N 0 0 320.348 4.297 50 30 DIEARN CN1c2ccccc2/C(=N/c2ccc(-c3ccccc3)cc2)C1=O ZINC000102458270 563559631 /nfs/dbraw/zinc/55/96/31/563559631.db2.gz PZEATWYGTBFPEY-XDOYNYLZSA-N 0 0 312.372 4.451 50 30 DIEARN CSc1nc2ccc(/N=C/c3ccc(O)cc3)cc2s1 ZINC000000135672 563572171 /nfs/dbraw/zinc/57/21/71/563572171.db2.gz AFWDWAYIQWNIQG-CXUHLZMHSA-N 0 0 300.408 4.474 50 30 DIEARN C[C@@H]1CCC[C@@H](C)N1CC(=O)Nc1nc2ccccc2s1 ZINC000050097578 563578111 /nfs/dbraw/zinc/57/81/11/563578111.db2.gz PIUABQJWXQXZJJ-VXGBXAGGSA-N 0 0 303.431 4.147 50 30 DIEARN O/N=C1\CCCc2c3cc(OCc4ccccc4)ccc3[nH]c21 ZINC000000208312 563578123 /nfs/dbraw/zinc/57/81/23/563578123.db2.gz KNZVBZIBLIQDLG-DYTRJAOYSA-N 0 0 306.365 4.262 50 30 DIEARN O=[N+]([O-])c1cc(/C=N/c2cc(Cl)ccc2O)ccc1Cl ZINC000000224132 563579810 /nfs/dbraw/zinc/57/98/10/563579810.db2.gz CLURVFGXBGNBKA-FRKPEAEDSA-N 0 0 311.124 4.358 50 30 DIEARN COc1ccc(/C=C2\CC[C@@H](C3CCCC3)C2=O)cc1OC ZINC000000247359 563581961 /nfs/dbraw/zinc/58/19/61/563581961.db2.gz KXDZEGUFUXXPHE-SFKKXYGYSA-N 0 0 300.398 4.257 50 30 DIEARN COc1ccc(Oc2ccc3[nH]c4c(c3c2)CCC/C4=N\O)cc1 ZINC000100742203 563599981 /nfs/dbraw/zinc/59/99/81/563599981.db2.gz JGDPUCPCZMQDGB-DYTRJAOYSA-N 0 0 322.364 4.483 50 30 biogenic DIEARN CCn1cc(/C=C2\Oc3cc(O)cc(C)c3C2=O)c2ccccc21 ZINC000011865315 563600744 /nfs/dbraw/zinc/60/07/44/563600744.db2.gz MSAJBMSIORFCRF-NVMNQCDNSA-N 0 0 319.360 4.291 50 30 biogenic DIEARN Cc1ccc(C)c(C2=C[C@@H](c3ccccc3)[C@@H](C#N)C(=S)N2)c1 ZINC000001031892 563619689 /nfs/dbraw/zinc/61/96/89/563619689.db2.gz NXOYKMKWNRDJKO-ZWKOTPCHSA-N 0 0 318.445 4.499 50 30 DIEARN CCC(=O)N(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1 ZINC000000314329 563629874 /nfs/dbraw/zinc/62/98/74/563629874.db2.gz NICCSPPCDHGVHM-LGMDPLHJSA-N 0 0 323.417 4.255 50 30 DIEARN CCOc1nc2c(c(-c3ccco3)c1C#N)Cc1ccccc1-2 ZINC000000159797 563644742 /nfs/dbraw/zinc/64/47/42/563644742.db2.gz VQXWCDTUMMZRBB-UHFFFAOYSA-N 0 0 302.333 4.183 50 30 DIEARN CCCCCCCCCCOC(=O)CSC(=S)N(C)C ZINC000097990154 563645254 /nfs/dbraw/zinc/64/52/54/563645254.db2.gz GFABOMKMTQKZPY-UHFFFAOYSA-N 0 0 319.536 4.250 50 30 DIEARN N#Cc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000000493254 563649972 /nfs/dbraw/zinc/64/99/72/563649972.db2.gz DELFUIUURWKFLB-UHFFFAOYSA-N 0 0 312.372 4.329 50 30 DIEARN CC1(C)Cc2c(C#N)c(Cl)nc(-c3ccco3)c2CS1 ZINC000000500307 563653752 /nfs/dbraw/zinc/65/37/52/563653752.db2.gz WBENXEABTRHTHB-UHFFFAOYSA-N 0 0 304.802 4.435 50 30 DIEARN CCCCc1ccc(NC(=O)CSC(C(C)=O)=C(C)O)cc1 ZINC000101159629 563654016 /nfs/dbraw/zinc/65/40/16/563654016.db2.gz BDEFNXZZHYNJBW-SFQUDFHCSA-N 0 0 321.442 4.079 50 30 DIEARN O=CN(/C=C1\Sc2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000101249233 563654542 /nfs/dbraw/zinc/65/45/42/563654542.db2.gz ZASVPWVYNOOCOH-DHDCSXOGSA-N 0 0 315.781 4.133 50 30 DIEARN COc1ccc(C(=O)C=CNc2cccc(C)c2C)cc1OC ZINC000101418595 563656044 /nfs/dbraw/zinc/65/60/44/563656044.db2.gz NHIBXWCBLRBITH-KHPPLWFESA-N 0 0 311.381 4.129 50 30 DIEARN CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccccc1F ZINC000000521673 563664089 /nfs/dbraw/zinc/66/40/89/563664089.db2.gz PICBZAKONQQWDL-YBEGLDIGSA-N 0 0 313.353 4.009 50 30 DIEARN COc1ccc(N[C@H](C#N)c2ccc(Br)cc2)cc1 ZINC000000524796 563664564 /nfs/dbraw/zinc/66/45/64/563664564.db2.gz OEOGCFDPHIBLAZ-OAHLLOKOSA-N 0 0 317.186 4.134 50 30 DIEARN C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 ZINC000000529397 563665196 /nfs/dbraw/zinc/66/51/96/563665196.db2.gz HUDPFMYGLYMHEG-RYUDHWBXSA-N 0 0 315.804 4.349 50 30 DIEARN COc1ccc(NC=CC(=O)c2cc(C)ccc2C)cc1OC ZINC000044844381 563685526 /nfs/dbraw/zinc/68/55/26/563685526.db2.gz KRDNHHWRRQPTAR-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN CCCCCCCCCCNC(C)=C1SC(=S)NC1=O ZINC000108405328 563688722 /nfs/dbraw/zinc/68/87/22/563688722.db2.gz BERWPHXDUYTXHZ-SEYXRHQNSA-N 0 0 314.520 4.096 50 30 DIEARN N#Cc1cccc(CSc2nnc3c4ccccc4ccn23)c1 ZINC000045222066 563688877 /nfs/dbraw/zinc/68/88/77/563688877.db2.gz ZLXVILGHKRYKQQ-UHFFFAOYSA-N 0 0 316.389 4.046 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2csc(-c3ncccn3)n2)c(C)c1 ZINC000048332323 563697113 /nfs/dbraw/zinc/69/71/13/563697113.db2.gz DBCBHBQMTVKQIK-FNORWQNLSA-N 0 0 321.405 4.113 50 30 DIEARN O=C(/C=C/c1ccc(Br)s1)c1cccc(O)c1 ZINC000008322459 563721259 /nfs/dbraw/zinc/72/12/59/563721259.db2.gz CPRZUVOVLIRIFQ-GQCTYLIASA-N 0 0 309.184 4.112 50 30 DIEARN CCc1nc(C(C#N)C(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)sc1C ZINC000229761685 563772882 /nfs/dbraw/zinc/77/28/82/563772882.db2.gz RHEQCTJKURKBGQ-UMVBOHGHSA-N 0 0 316.470 4.429 50 30 DIEARN CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 ZINC000001053822 563787394 /nfs/dbraw/zinc/78/73/94/563787394.db2.gz YIWDMACTQXHXNS-CYBMUJFWSA-N 0 0 310.422 4.241 50 30 DIEARN O=C(On1c(-c2ccccc2)cc2ccccc21)c1ccco1 ZINC000001099176 563788694 /nfs/dbraw/zinc/78/86/94/563788694.db2.gz MJZUGEKMOSRVCF-UHFFFAOYSA-N 0 0 303.317 4.170 50 30 DIEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)/C(=N\O)C[C@@]3(C)[C@H]1CC2 ZINC000257345857 563793035 /nfs/dbraw/zinc/79/30/35/563793035.db2.gz LJAZSAODXRRFRV-OLXXKQDJSA-N 0 0 303.446 4.428 50 30 DIEARN C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2 ZINC000001952355 563797582 /nfs/dbraw/zinc/79/75/82/563797582.db2.gz ZHWDTAIBCPAVJB-UHFFFAOYSA-N 0 0 307.349 4.023 50 30 aggregator DIEARN N#CCCSc1nc2ccccc2n1CCc1ccccc1 ZINC000012549698 563800503 /nfs/dbraw/zinc/80/05/03/563800503.db2.gz XAOVOUATBDZYBL-UHFFFAOYSA-N 0 0 307.422 4.285 50 30 DIEARN CCc1nc(C(C#N)C(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)sc1C ZINC000083817765 563812484 /nfs/dbraw/zinc/81/24/84/563812484.db2.gz RHEQCTJKURKBGQ-IPYPFGDCSA-N 0 0 316.470 4.429 50 30 DIEARN CCc1nc(C(C#N)C(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)sc1C ZINC000083817769 563812495 /nfs/dbraw/zinc/81/24/95/563812495.db2.gz RHEQCTJKURKBGQ-VNHYZAJKSA-N 0 0 316.470 4.429 50 30 DIEARN N#Cc1ccc(Oc2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000001382048 563813883 /nfs/dbraw/zinc/81/38/83/563813883.db2.gz JRPPAYHZDCICSF-UHFFFAOYSA-N 0 0 315.254 4.313 50 30 DIEARN Cc1nc2c(c(-c3ccccc3F)c1C#N)C(=O)c1ccccc1-2 ZINC000001390311 563815776 /nfs/dbraw/zinc/81/57/76/563815776.db2.gz SEUBZLMYHYULBO-UHFFFAOYSA-N 0 0 314.319 4.279 50 30 DIEARN C=CCN(Cc1ccco1)Cc1nc2ccccc2n1C(C)C ZINC000055284591 563816826 /nfs/dbraw/zinc/81/68/26/563816826.db2.gz KQWIMKLBHKTKMV-UHFFFAOYSA-N 0 0 309.413 4.398 50 30 DIEARN CO/N=C(/CSc1ccc(OC)cc1)c1ccc(Cl)cc1 ZINC000001404661 563819286 /nfs/dbraw/zinc/81/92/86/563819286.db2.gz WUILBPZKMRCCMD-VLGSPTGOSA-N 0 0 321.829 4.491 50 30 DIEARN N#Cc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1Cl ZINC000012747287 563821314 /nfs/dbraw/zinc/82/13/14/563821314.db2.gz DNZUJDREUPIZMV-UHFFFAOYSA-N 0 0 323.783 4.264 50 30 DIEARN O=C1CCC2=C1[C@@H](c1cccnc1)c1c(ccc3ccccc31)N2 ZINC000001427170 563823572 /nfs/dbraw/zinc/82/35/72/563823572.db2.gz MHTSNPGZMYEOIY-IBGZPJMESA-N 0 0 312.372 4.409 50 30 DIEARN COc1ccc(OC)c(/N=C/c2c(O)cc(C)c(Cl)c2C)c1 ZINC000001435142 563824866 /nfs/dbraw/zinc/82/48/66/563824866.db2.gz LVJIQGLTOADGGP-DJKKODMXSA-N 0 0 319.788 4.430 50 30 DIEARN C[C@@H](CC#N)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000084636669 563828908 /nfs/dbraw/zinc/82/89/08/563828908.db2.gz HWOAPTURRCAYGU-HNNXBMFYSA-N 0 0 323.396 4.031 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)CC[C@@H](C)C3 ZINC000000074270 563840669 /nfs/dbraw/zinc/84/06/69/563840669.db2.gz FTHXRTKVUGJMEF-SECBINFHSA-N 0 0 305.472 4.067 50 30 DIEARN C=C(Cl)COc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000001165087 563841039 /nfs/dbraw/zinc/84/10/39/563841039.db2.gz FIOXNTVFTCJJQT-UHFFFAOYSA-N 0 0 316.740 4.086 50 30 DIEARN C=CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)SC1=S ZINC000001449247 563841333 /nfs/dbraw/zinc/84/13/33/563841333.db2.gz GZQYAHZZBPVTSF-SDNWHVSQSA-N 0 0 317.479 4.371 50 30 DIEARN C=C(C)Cn1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21 ZINC000001310606 563841390 /nfs/dbraw/zinc/84/13/90/563841390.db2.gz BLZTVWYWWWPOEN-UHFFFAOYSA-N 0 0 311.297 4.187 50 30 DIEARN O=C1c2ccccc2C(=O)C(Nc2ccc(Cl)cc2)=C1Cl ZINC000000118902 563842253 /nfs/dbraw/zinc/84/22/53/563842253.db2.gz LBKUWRCJEFJUNW-UHFFFAOYSA-N 0 0 318.159 4.282 50 30 DIEARN COc1ccc([N+](=O)[O-])cc1/N=C/c1c(O)ccc2ccccc21 ZINC000002143372 563846775 /nfs/dbraw/zinc/84/67/75/563846775.db2.gz HVGMKVXPEQPORW-YBFXNURJSA-N 0 0 322.320 4.213 50 30 DIEARN C/C(=C\CC[C@H](C)C[C@H]1CO1)COCOCC[Si](C)(C)C ZINC000169831878 563849569 /nfs/dbraw/zinc/84/95/69/563849569.db2.gz UAIJYSHDLDJVQF-JINQJMRZSA-N 0 0 314.542 4.467 50 30 DIEARN COc1cc(OC)c(N=Cc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000254450683 563850264 /nfs/dbraw/zinc/85/02/64/563850264.db2.gz ZODVMIXJSOQFQR-UHFFFAOYSA-N 0 0 320.732 4.016 50 30 DIEARN C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000012897692 563852848 /nfs/dbraw/zinc/85/28/48/563852848.db2.gz PRBADOYBCNFNMA-GFCCVEGCSA-N 0 0 321.405 4.001 50 30 DIEARN C=CCNc1nc(-c2ccc(NC(=O)CCC)cc2)c(C)s1 ZINC000012928094 563855111 /nfs/dbraw/zinc/85/51/11/563855111.db2.gz MDYXBWXAEZLHRO-UHFFFAOYSA-N 0 0 315.442 4.455 50 30 DIEARN C=CCN1CSC(=S)N(c2ccc3ccccc3c2)C1 ZINC000075260079 563862274 /nfs/dbraw/zinc/86/22/74/563862274.db2.gz SDHZPQLHQOQUKO-UHFFFAOYSA-N 0 0 300.452 4.081 50 30 DIEARN N#CCC[C@H](C#N)CSc1nc(C2CC2)nc2ccccc21 ZINC000013008297 563875497 /nfs/dbraw/zinc/87/54/97/563875497.db2.gz ZUSXGBXPPAUDOT-GFCCVEGCSA-N 0 0 308.410 4.043 50 30 DIEARN O=C(Nc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000001781091 563878777 /nfs/dbraw/zinc/87/87/77/563878777.db2.gz UJBGCMKVPMWSOM-UHFFFAOYSA-N 0 0 323.595 4.111 50 30 DIEARN C=CCOc1ccc2c(c1)occ(-c1ccccc1OC)c2=O ZINC000001782013 563887459 /nfs/dbraw/zinc/88/74/59/563887459.db2.gz DOHFQXZWAAHDQX-UHFFFAOYSA-N 0 0 308.333 4.033 50 30 biogenic DIEARN C[C@H](C#N)Sc1nc(C2CCCCC2)n(-c2ccccc2)n1 ZINC000006845644 563897087 /nfs/dbraw/zinc/89/70/87/563897087.db2.gz KRZKYKHSHFMXIZ-CYBMUJFWSA-N 0 0 312.442 4.319 50 30 DIEARN N#Cc1ccsc1NC(=O)c1cc2c(cccc2F)s1 ZINC000006881117 563898354 /nfs/dbraw/zinc/89/83/54/563898354.db2.gz ITEVRVQAPVTDBD-UHFFFAOYSA-N 0 0 302.355 4.226 50 30 DIEARN Cc1cc(OC(F)F)ccc1NC(=S)NC1CCCC1 ZINC000006963850 563900623 /nfs/dbraw/zinc/90/06/23/563900623.db2.gz ASCLXFVULTWPEG-UHFFFAOYSA-N 0 0 300.374 4.237 50 30 DIEARN C=CCN(Cc1ccc(Oc2cnccn2)cc1)c1ccccc1 ZINC000170607002 563907666 /nfs/dbraw/zinc/90/76/66/563907666.db2.gz VCWNVTQZAXHJPM-UHFFFAOYSA-N 0 0 317.392 4.462 50 30 DIEARN C[C@@H]1CCc2sc(C(=O)O[C@@H]3CCCC[C@@H]3C#N)cc2C1 ZINC000170622822 563908723 /nfs/dbraw/zinc/90/87/23/563908723.db2.gz CIPPCXGHUUEFDM-YRGRVCCFSA-N 0 0 303.427 4.112 50 30 DIEARN C=CCCC(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1 ZINC000089725227 563911146 /nfs/dbraw/zinc/91/11/46/563911146.db2.gz SCBHSHSCXMJIMX-UHFFFAOYSA-N 0 0 306.475 4.113 50 30 DIEARN O=C(OCC#Cc1ccccc1)c1occc1-c1ccccc1 ZINC000089821663 563911479 /nfs/dbraw/zinc/91/14/79/563911479.db2.gz CMBNXJQQIHYAQH-UHFFFAOYSA-N 0 0 302.329 4.155 50 30 DIEARN CCCC(Cl)=NOC(=O)Nc1cc(Cl)ccc1OC ZINC000252430882 563914874 /nfs/dbraw/zinc/91/48/74/563914874.db2.gz PTPUTRAEADRBJG-UHFFFAOYSA-N 0 0 305.161 4.250 50 30 DIEARN O=C(Nc1ccccc1)c1ccccc1N=Cc1cccc(O)c1 ZINC000252460782 563915180 /nfs/dbraw/zinc/91/51/80/563915180.db2.gz IEQCWGYFLRZMSZ-UHFFFAOYSA-N 0 0 316.360 4.395 50 30 DIEARN CSc1ccc(CN=Nc2oc(C(C)(C)C)nc2C#N)cc1 ZINC000252477968 563915781 /nfs/dbraw/zinc/91/57/81/563915781.db2.gz YTFUZBOXHHSZIE-UHFFFAOYSA-N 0 0 314.414 4.012 50 30 DIEARN COc1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000252590823 563917349 /nfs/dbraw/zinc/91/73/49/563917349.db2.gz AVLRVQOGAKOOOB-UHFFFAOYSA-N 0 0 317.801 4.404 50 30 DIEARN CC1=C(C)[C@@]2(O[C@H](c3ccccc3)[C@H](c3ccccc3)O2)C1=O ZINC000252598776 563917457 /nfs/dbraw/zinc/91/74/57/563917457.db2.gz DDVIYXJCJWUZPR-RUYXUALKSA-N 0 0 306.361 4.131 50 30 DIEARN O=C(Nc1ccc(Cl)cc1)ON=C1CCc2ccccc21 ZINC000252603282 563917541 /nfs/dbraw/zinc/91/75/41/563917541.db2.gz FPZFZMDBMYZTKK-UHFFFAOYSA-N 0 0 300.745 4.239 50 30 DIEARN O=C(c1ccc(F)cc1)N1CCCC1=Nc1ccc(Cl)cc1 ZINC000252604806 563917611 /nfs/dbraw/zinc/91/76/11/563917611.db2.gz GDJRBZGFBMXCGQ-UHFFFAOYSA-N 0 0 316.763 4.445 50 30 DIEARN Cc1nc2ccccc2c(S[C@@H](C#N)Cc2ccccc2)n1 ZINC000007719493 563918075 /nfs/dbraw/zinc/91/80/75/563918075.db2.gz ZBPAPQDARUTIRJ-OAHLLOKOSA-N 0 0 305.406 4.165 50 30 DIEARN N#Cc1cccc(C(=O)N[C@@H](c2cccs2)c2ccccc2)c1 ZINC000007739287 563918541 /nfs/dbraw/zinc/91/85/41/563918541.db2.gz HNIKSUBFCFDUPU-GOSISDBHSA-N 0 0 318.401 4.139 50 30 DIEARN CC(=O)Nc1ccc(N=Cc2cn(C(C)=O)c3ccccc23)cc1 ZINC000252620936 563918920 /nfs/dbraw/zinc/91/89/20/563918920.db2.gz MPMIFWRVEZKSTB-UHFFFAOYSA-N 0 0 319.364 4.010 50 30 DIEARN N#CCc1ccc(Oc2ncnc3c4ccccc4oc32)cc1 ZINC000007785380 563919295 /nfs/dbraw/zinc/91/92/95/563919295.db2.gz JSSXRHQXIIMEMO-UHFFFAOYSA-N 0 0 301.305 4.234 50 30 DIEARN C=CCc1cccc(C=NNc2ccc3ccccc3n2)c1O ZINC000252629477 563919512 /nfs/dbraw/zinc/91/95/12/563919512.db2.gz UGULIDAOBZKPGF-UHFFFAOYSA-N 0 0 303.365 4.115 50 30 DIEARN N#Cc1ccc(Oc2nc(-c3ccncc3)nc3ccccc32)cc1 ZINC000002262419 563921023 /nfs/dbraw/zinc/92/10/23/563921023.db2.gz UHCCPXLBYXXUMW-UHFFFAOYSA-N 0 0 324.343 4.356 50 30 DIEARN N#Cc1ccc2[nH]c(-c3ccc(Oc4ccccc4)nc3)nc2c1 ZINC000055211473 563926314 /nfs/dbraw/zinc/92/63/14/563926314.db2.gz SHKVSVQYZRTQTG-UHFFFAOYSA-N 0 0 312.332 4.289 50 30 DIEARN Cc1cc(NCc2ccc(C#N)cc2)ccc1Br ZINC000000135834 563926529 /nfs/dbraw/zinc/92/65/29/563926529.db2.gz CXKQZVMOLDHJFP-UHFFFAOYSA-N 0 0 301.187 4.241 50 30 DIEARN CSc1sc(-c2cc[nH]n2)c(-c2cccs2)c1C#N ZINC000000149642 563926550 /nfs/dbraw/zinc/92/65/50/563926550.db2.gz JBSQDUDGLWLMLC-UHFFFAOYSA-N 0 0 303.437 4.460 50 30 DIEARN CSc1sc(C(=O)NC(C)C)c(-c2cccs2)c1C#N ZINC000000095892 563926604 /nfs/dbraw/zinc/92/66/04/563926604.db2.gz PHFUQBVTRNPUBQ-UHFFFAOYSA-N 0 0 322.480 4.208 50 30 DIEARN N#Cc1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)cc1C#N ZINC000000293339 563926738 /nfs/dbraw/zinc/92/67/38/563926738.db2.gz KNQWLJCLIDFYFF-UHFFFAOYSA-N 0 0 324.339 4.453 50 30 DIEARN Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12 ZINC000000441831 563926910 /nfs/dbraw/zinc/92/69/10/563926910.db2.gz TUIIFOZBIUIFOA-UHFFFAOYSA-N 0 0 320.421 4.139 50 30 DIEARN Cc1ccccc1-c1nc(C#N)c(NCCc2ccccc2)o1 ZINC000000469345 563926927 /nfs/dbraw/zinc/92/69/27/563926927.db2.gz DHRKWUYVETXXFB-UHFFFAOYSA-N 0 0 303.365 4.176 50 30 DIEARN C/C(=N\OCCOc1ccccc1)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000012350928 563928574 /nfs/dbraw/zinc/92/85/74/563928574.db2.gz HPJNVMVOTIKLBE-ZIPUBWIGSA-N 0 0 313.372 4.401 50 30 DIEARN C/C(=N\OC(=O)c1cccs1)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000012350785 563928604 /nfs/dbraw/zinc/92/86/04/563928604.db2.gz INXOPCBIJBXJMF-DTVMNVQKSA-N 0 0 303.358 4.224 50 30 DIEARN CCCCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2 ZINC000012513677 563928752 /nfs/dbraw/zinc/92/87/52/563928752.db2.gz ZRMJXCGKQSRPTL-UHFFFAOYSA-N 0 0 300.349 4.353 50 30 DIEARN N#Cc1ccccc1CN(Cc1ccco1)Cc1ccccc1 ZINC000012819917 563929004 /nfs/dbraw/zinc/92/90/04/563929004.db2.gz QRQXCDBBUZWYRY-UHFFFAOYSA-N 0 0 302.377 4.354 50 30 DIEARN Cc1sc(NC(=O)Cc2ccccc2Cl)c(C#N)c1C ZINC000013326091 563929323 /nfs/dbraw/zinc/92/93/23/563929323.db2.gz JCIUEHVLSGYRQL-UHFFFAOYSA-N 0 0 304.802 4.071 50 30 DIEARN CCc1c(C)scc1C(=O)Nc1sc(C)c(C)c1C#N ZINC000013327162 563929547 /nfs/dbraw/zinc/92/95/47/563929547.db2.gz LNLOVEIWGMHFFX-UHFFFAOYSA-N 0 0 304.440 4.421 50 30 DIEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCCCC1)CCCC2 ZINC000020827077 563931721 /nfs/dbraw/zinc/93/17/21/563931721.db2.gz WILKLAHFJPJHDP-UHFFFAOYSA-N 0 0 317.436 4.489 50 30 DIEARN COc1cccc(/C=N/c2oc(-c3ccccc3)cc2C#N)c1O ZINC000095921815 563932000 /nfs/dbraw/zinc/93/20/00/563932000.db2.gz JWHXCIKBJKHAJF-CIAFOILYSA-N 0 0 318.332 4.283 50 30 DIEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCc1ccco1 ZINC000096346456 563936474 /nfs/dbraw/zinc/93/64/74/563936474.db2.gz OMEYIFJHBPDWOT-CABCVRRESA-N 0 0 305.337 4.022 50 30 DIEARN N#Cc1ccsc1NC(=O)c1cc(Cl)sc1Cl ZINC000002692882 563940406 /nfs/dbraw/zinc/94/04/06/563940406.db2.gz ABWYJPOCKZOGLD-UHFFFAOYSA-N 0 0 303.195 4.240 50 30 DIEARN Cc1ccc(C(=O)C=CNc2ccc(OC(F)F)cc2)cc1 ZINC000002793732 563940868 /nfs/dbraw/zinc/94/08/68/563940868.db2.gz UEDKMTVHEHGHKH-ZHACJKMWSA-N 0 0 303.308 4.405 50 30 DIEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 ZINC000029239837 563941318 /nfs/dbraw/zinc/94/13/18/563941318.db2.gz ONWOSPKVZHCJMI-NSHDSACASA-N 0 0 318.298 4.068 50 30 DIEARN Cc1cc(C(=O)CC#N)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000003193522 563942876 /nfs/dbraw/zinc/94/28/76/563942876.db2.gz NLSDKYIYWSGAIM-UHFFFAOYSA-N 0 0 306.287 4.209 50 30 DIEARN COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C#N)cc1)N2 ZINC000217684393 563944112 /nfs/dbraw/zinc/94/41/12/563944112.db2.gz BGBZOKOFRIRTMX-MBOZVWFJSA-N 0 0 302.377 4.393 50 30 DIEARN Cc1nc(SCc2ccc(C#N)cc2)[nH]c1Cc1ccccc1 ZINC000007987936 563945999 /nfs/dbraw/zinc/94/59/99/563945999.db2.gz OFDMCTZRKWYTNU-UHFFFAOYSA-N 0 0 319.433 4.473 50 30 DIEARN Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccccc1C#N ZINC000007996228 563946101 /nfs/dbraw/zinc/94/61/01/563946101.db2.gz LSUHYXANYDWBAX-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN Cc1csc([C@H](C#N)C(=O)CSc2cc(C)ccc2C)n1 ZINC000008074010 563946464 /nfs/dbraw/zinc/94/64/64/563946464.db2.gz QRTLCFMSFGBELJ-CYBMUJFWSA-N 0 0 316.451 4.037 50 30 DIEARN CCOc1ccc(/C=C/c2nc(C#N)c(NCC(C)C)o2)cc1 ZINC000008323882 563947851 /nfs/dbraw/zinc/94/78/51/563947851.db2.gz FUEYQXJCOGEBDF-JXMROGBWSA-N 0 0 311.385 4.183 50 30 DIEARN C=CCN(CC=C)Cc1c(C)[nH]c2c(C)c(Cl)ccc2c1=O ZINC000008717149 563950028 /nfs/dbraw/zinc/95/00/28/563950028.db2.gz WTMCBTLYBVCPLQ-UHFFFAOYSA-N 0 0 316.832 4.385 50 30 DIEARN Cc1ccc(C[C@@H](C#N)Sc2nccc(C(F)(F)F)n2)cc1 ZINC000068371799 563951179 /nfs/dbraw/zinc/95/11/79/563951179.db2.gz AQADIBGMPYYGRI-LBPRGKRZSA-N 0 0 323.343 4.031 50 30 DIEARN Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(C#N)cc1 ZINC000008938377 563951515 /nfs/dbraw/zinc/95/15/15/563951515.db2.gz XALVEKKTPMXZCC-UHFFFAOYSA-N 0 0 308.381 4.008 50 30 DIEARN Cc1ccc(C[C@H](C#N)Sc2ncnc3sccc32)cc1 ZINC000009154069 563953536 /nfs/dbraw/zinc/95/35/36/563953536.db2.gz XIBNBJUGENQFFH-CYBMUJFWSA-N 0 0 311.435 4.227 50 30 DIEARN N#Cc1ccc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)cc1 ZINC000009498918 563956490 /nfs/dbraw/zinc/95/64/90/563956490.db2.gz RGTFXPBIIGSALA-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN COc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000003897921 563960036 /nfs/dbraw/zinc/96/00/36/563960036.db2.gz TVHIARIRJKWZOJ-WOJGMQOQSA-N 0 0 309.394 4.265 50 30 DIEARN CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 ZINC000038143805 563961955 /nfs/dbraw/zinc/96/19/55/563961955.db2.gz BCIWKKMTBRYQJU-MRXNPFEDSA-N 0 0 322.445 4.014 50 30 endogenous,in-man DIEARN CC(=O)c1cc(C#N)c(SC/C=C/c2ccccc2)nc1C ZINC000002500646 568417571 /nfs/dbraw/zinc/41/75/71/568417571.db2.gz ZJECMLPOSCPQNI-RMKNXTFCSA-N 0 0 308.406 4.270 50 30 DIEARN N#CCCn1cc(-c2csc(NC3CC3)n2)c2ccccc21 ZINC000006980284 568419062 /nfs/dbraw/zinc/41/90/62/568419062.db2.gz WMHHOIXACBIKGA-UHFFFAOYSA-N 0 0 308.410 4.253 50 30 DIEARN O=C1/C(=C/c2ccc(O)cc2)CC/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000096973201 1037950111 /nfs/dbraw/zinc/95/01/11/1037950111.db2.gz QQLPGJCBCPLXDC-AXOLISODSA-N 0 0 321.332 4.130 50 30 DIEARN C[C@H](c1ccccc1Cl)N(C)c1ccc([N+](=O)[O-])cc1C#N ZINC000076093015 1040112085 /nfs/dbraw/zinc/11/20/85/1040112085.db2.gz PGKPJNURWWDJOI-LLVKDONJSA-N 0 0 315.760 4.317 50 30 DIEARN O=C(/C=C/c1cccc(O)c1)c1cccc(Br)c1 ZINC000013141573 1040580931 /nfs/dbraw/zinc/58/09/31/1040580931.db2.gz IBMIEDSHACQTBH-BQYQJAHWSA-N 0 0 303.155 4.051 50 30 DIEARN C[C@H](NC(=O)c1csc(C(C)(C)C)n1)c1cncc(F)c1 ZINC000330844318 1041750545 /nfs/dbraw/zinc/75/05/45/1041750545.db2.gz XOMZZKJKLPBAMG-VIFPVBQESA-N 0 0 307.394 4.041 50 30 DIEARN C[C@H](c1ccccc1Cl)N(C)C(=O)Nc1cccc(C#N)c1 ZINC000047338093 1041824458 /nfs/dbraw/zinc/82/44/58/1041824458.db2.gz AMHCECWCFZWFQP-GFCCVEGCSA-N 0 0 313.788 4.437 50 30 DIEARN Cc1ccc(C=CC(=O)[C@H](C#N)c2nc3ccccc3s2)o1 ZINC000047365270 1041824926 /nfs/dbraw/zinc/82/49/26/1041824926.db2.gz AOSNPVWQINEMSI-YXVBKTCISA-N 0 0 308.362 4.087 50 30 DIEARN C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]12C ZINC000257359188 1042496628 /nfs/dbraw/zinc/49/66/28/1042496628.db2.gz YXJJIJGVKHVKCH-OQYWDKECSA-N 0 0 314.469 4.435 50 30 DIEARN Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2C)o1 ZINC000125226361 1043092807 /nfs/dbraw/zinc/09/28/07/1043092807.db2.gz AXYZFPOOKOGOJI-KRWDZBQOSA-N 0 0 308.381 4.136 50 30 DIEARN N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCC2 ZINC000000244954 1044332255 /nfs/dbraw/zinc/33/22/55/1044332255.db2.gz JFULSLXRHNJOEO-UHFFFAOYSA-N 0 0 310.422 4.070 50 30 DIEARN O=C(Nc1ccc(Cl)cc1Cl)ONC1=NCCCCC1 ZINC000003167501 1044643603 /nfs/dbraw/zinc/64/36/03/1044643603.db2.gz XKBWNGMLFJFAQZ-UHFFFAOYSA-N 0 0 316.188 4.019 50 30 DIEARN N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3ccco3)cc2)cc1 ZINC000003279751 1044650274 /nfs/dbraw/zinc/65/02/74/1044650274.db2.gz HCAUYOCHMNXQFQ-VAWYXSNFSA-N 0 0 315.328 4.437 50 30 DIEARN CC(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000007442738 1044661071 /nfs/dbraw/zinc/66/10/71/1044661071.db2.gz UBMTXQNROFQQJV-WEVVVXLNSA-N 0 0 321.376 4.037 50 30 DIEARN CC1=Nc2ccccc2C(=CC(=O)c2cc3ccccc3o2)N1 ZINC000009704719 1044804356 /nfs/dbraw/zinc/80/43/56/1044804356.db2.gz DVGMZXJTMAMCBV-LFIBNONCSA-N 0 0 302.333 4.310 50 30 DIEARN CCc1cccc2c(/C=C3\Cc4c(cccc4O)C3=O)c[nH]c21 ZINC000011336072 1044890283 /nfs/dbraw/zinc/89/02/83/1044890283.db2.gz SNGQLYDZABVSAM-UKTHLTGXSA-N 0 0 303.361 4.258 50 30 DIEARN CC(=O)c1oc2ccccc2c1NC(C)=CC(=O)C(F)(F)F ZINC000104729103 1045083223 /nfs/dbraw/zinc/08/32/23/1045083223.db2.gz KXNHWGFSJZBFAP-FPLPWBNLSA-N 0 0 311.259 4.083 50 30 DIEARN O=C1/C(=C/c2ccsc2)CC/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000012730654 1045092586 /nfs/dbraw/zinc/09/25/86/1045092586.db2.gz YCUWSQKVDQYAQA-VOMDNODZSA-N 0 0 311.362 4.486 50 30 DIEARN O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000012757633 1045102620 /nfs/dbraw/zinc/10/26/20/1045102620.db2.gz QQLPGJCBCPLXDC-RWPWKDLBSA-N 0 0 321.332 4.130 50 30 DIEARN CC(C)c1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1[N+](=O)[O-] ZINC000012906717 1045122039 /nfs/dbraw/zinc/12/20/39/1045122039.db2.gz SEXGZHYSOSQLLF-MDWZMJQESA-N 0 0 323.348 4.246 50 30 DIEARN CN(C)c1ccc(C#Cc2ccc(C#C[Si](C)(C)C)cc2)cc1 ZINC000169746702 1046182014 /nfs/dbraw/zinc/18/20/14/1046182014.db2.gz ZCQWTHLKBYTNNK-UHFFFAOYSA-N 0 0 317.508 4.381 50 30 DIEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccc(C(C)C)cc1)O2 ZINC000000429844 1046391945 /nfs/dbraw/zinc/39/19/45/1046391945.db2.gz WSQDFTIWCFNVJC-VCHYOVAHSA-N 0 0 322.360 4.213 50 30 DIEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000098006921 1047117992 /nfs/dbraw/zinc/11/79/92/1047117992.db2.gz GLGLBJWQCYSCED-JYRVWZFOSA-N 0 0 308.381 4.113 50 30 DIEARN CC(=O)Nc1cccc(C(C)=NN=c2[nH]c3ccccc3s2)c1 ZINC000254308507 1047186355 /nfs/dbraw/zinc/18/63/55/1047186355.db2.gz KZUDUGROAQSHKR-UHFFFAOYSA-N 0 0 324.409 4.091 50 30 DIEARN CCC(=NNC(=S)Nc1cc(C)ccc1C)c1ccccc1 ZINC000254369452 1047196201 /nfs/dbraw/zinc/19/62/01/1047196201.db2.gz XVONCLCQNVFBGB-UHFFFAOYSA-N 0 0 311.454 4.404 50 30 DIEARN O=C(C=NOCc1cccc2ccccc21)Nc1ccc(F)cc1 ZINC000254412440 1047206195 /nfs/dbraw/zinc/20/61/95/1047206195.db2.gz URDRBUFOLVHNAP-UHFFFAOYSA-N 0 0 322.339 4.120 50 30 DIEARN CC(=CCc1ccc(N(C)C)cc1)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000254700555 1047232855 /nfs/dbraw/zinc/23/28/55/1047232855.db2.gz FYMBQEUWHCOCAG-HSZDJZTCSA-N 0 0 324.384 4.162 50 30 DIEARN Clc1ccc(C=NNc2nc3ccccc3[nH]2)c(Cl)c1 ZINC000254800520 1047243797 /nfs/dbraw/zinc/24/37/97/1047243797.db2.gz KOPHGXJBYXKGSV-UHFFFAOYSA-N 0 0 305.168 4.316 50 30 DIEARN Oc1ccc(C=Nc2ccccc2Cc2ccccc2)c(O)c1O ZINC000254847995 1047257682 /nfs/dbraw/zinc/25/76/82/1047257682.db2.gz DGBXRFMQMNRRLX-UHFFFAOYSA-N 0 0 319.360 4.145 50 30 DIEARN CCOc1cc(/C=C\C(=O)c2ccc(O)cc2)cc(Cl)c1O ZINC000033476390 1047558905 /nfs/dbraw/zinc/55/89/05/1047558905.db2.gz JTGQWFFNESWWLR-BAQGIRSFSA-N 0 0 318.756 4.046 50 30 DIEARN O=C1c2ccc(O)cc2O/C1=C\c1ccc(C(F)(F)F)cc1 ZINC000027084299 1049384371 /nfs/dbraw/zinc/38/43/71/1049384371.db2.gz BPEPHKHIFLKGNV-AUWJEWJLSA-N 0 0 306.239 4.027 50 30 DIEARN CC(/C=C/C(=O)c1cnnn1-c1ccccc1)=C/c1ccccc1 ZINC000253425235 1049541910 /nfs/dbraw/zinc/54/19/10/1049541910.db2.gz RIDFUHVQMLNBMK-LIACPWMRSA-N 0 0 315.376 4.110 50 30 DIEARN Oc1ccccc1C=Nc1ccc(OC(F)(F)C(F)F)cc1 ZINC000254752315 1049919402 /nfs/dbraw/zinc/91/94/02/1049919402.db2.gz SIQPSCBYYXYOIC-UHFFFAOYSA-N 0 0 313.250 4.380 50 30 DIEARN C#CCCC1(CCC(=O)N2CC3(CCC3)[C@H]2c2ccccc2)N=N1 ZINC000952882901 1051122048 /nfs/dbraw/zinc/12/20/48/1051122048.db2.gz ZABQQRMQGHIFJD-GOSISDBHSA-N 0 0 321.424 4.096 50 30 DIEARN COc1ccc(C(C)=NNc2ccccc2Br)cc1 ZINC000005289634 1051294218 /nfs/dbraw/zinc/29/42/18/1051294218.db2.gz GMZPFUYEFNGAKV-GZTJUZNOSA-N 0 0 319.202 4.294 50 30 DIEARN N#Cc1ccc(-c2ccc(OC(=O)[C@H]3CC=CCC3)cc2)cc1 ZINC000014905794 1052148712 /nfs/dbraw/zinc/14/87/12/1052148712.db2.gz SJDRGKAJVOBDQD-SFHVURJKSA-N 0 0 303.361 4.487 50 30 DIEARN O=C(/C=C\C(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000033401558 1052757656 /nfs/dbraw/zinc/75/76/56/1052757656.db2.gz HHHSTAAMVPRUBF-KHPPLWFESA-N 0 0 315.166 4.071 50 30 DIEARN N#Cc1ccc(OCC(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000007855758 1053044709 /nfs/dbraw/zinc/04/47/09/1053044709.db2.gz HNISTCVBWANHLK-UHFFFAOYSA-N 0 0 306.148 4.127 50 30 DIEARN Clc1cccc(C=NNc2nc3ccccc3[nH]2)c1Cl ZINC000263631944 1053258256 /nfs/dbraw/zinc/25/82/56/1053258256.db2.gz FLMDFSWNEOMCCE-UHFFFAOYSA-N 0 0 305.168 4.316 50 30 DIEARN Cc1nc(C#N)c(N=NC(C)CC23CC4CC(CC(C4)C2)C3)o1 ZINC000252680080 1054689605 /nfs/dbraw/zinc/68/96/05/1054689605.db2.gz VLUJYHRMDHHGHW-UHFFFAOYSA-N 0 0 312.417 4.249 50 30 DIEARN CCn1c(SCc2ccccc2C#N)nnc1-c1ccccc1 ZINC000000620179 1056447861 /nfs/dbraw/zinc/44/78/61/1056447861.db2.gz YGDZCXOSSQEGHX-UHFFFAOYSA-N 0 0 320.421 4.129 50 30 DIEARN CC(=O)Nc1ccc(/C=C\C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000035334934 1057500970 /nfs/dbraw/zinc/50/09/70/1057500970.db2.gz NTEUKHHFRXHQMD-DAXSKMNVSA-N 0 0 323.436 4.444 50 30 DIEARN O=C1c2ccc(Br)cc2CCC/C1=C/c1cocn1 ZINC000606443182 1057613171 /nfs/dbraw/zinc/61/31/71/1057613171.db2.gz SBZBXZQYYJWNGO-XFFZJAGNSA-N 0 0 318.170 4.040 50 30 DIEARN COc1ccc(OC)c(C(=O)/C=C\c2ccc(Cl)s2)c1 ZINC000606442929 1057613211 /nfs/dbraw/zinc/61/32/11/1057613211.db2.gz MXVOPKBCGZVGSZ-XQRVVYSFSA-N 0 0 308.786 4.315 50 30 DIEARN N#Cc1ccc(C(=O)/C=C\c2ccccc2C(F)(F)F)cc1 ZINC000096766309 185386702 /nfs/dbraw/zinc/38/67/02/185386702.db2.gz ALAACBJMZGEFKQ-KTKRTIGZSA-N 0 0 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180917501 /nfs/dbraw/zinc/91/75/01/180917501.db2.gz BYAXDONTGJSGHJ-UHFFFAOYSA-N 0 0 310.422 4.070 50 30 DIEARN C#CCOc1ccc(CNc2ccc(Br)cc2)cc1 ZINC000002140660 180912353 /nfs/dbraw/zinc/91/23/53/180912353.db2.gz DDPGOXYEPINKRF-UHFFFAOYSA-N 0 0 316.198 4.073 50 30 DIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccs3)sc2C1 ZINC000002610381 180938668 /nfs/dbraw/zinc/93/86/68/180938668.db2.gz XOMQHDOOVORQQY-SECBINFHSA-N 0 0 302.424 4.058 50 30 DIEARN O=C(/C=C/c1ccc(N2N=N2)cc1)/C=C/c1ccc(N2N=N2)cc1 ZINC000002831810 180962266 /nfs/dbraw/zinc/96/22/66/180962266.db2.gz NIIVKCHEIRZQAC-YDWXAUTNSA-N 0 0 316.324 4.187 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1ccccc1Br ZINC000003258493 180997450 /nfs/dbraw/zinc/99/74/50/180997450.db2.gz DKECTQZJNQHCKP-FMIVXFBMSA-N 0 0 315.166 4.108 50 30 DIEARN N#Cc1ccc(C(=O)N(Cc2ccco2)Cc2cccs2)cc1 ZINC000003453999 181022411 /nfs/dbraw/zinc/02/24/11/181022411.db2.gz XOOUJNHXSAJOJZ-UHFFFAOYSA-N 0 0 322.389 4.055 50 30 DIEARN C[C@H](C#N)OC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000003425459 181018108 /nfs/dbraw/zinc/01/81/08/181018108.db2.gz QEVDHCZESFBGKH-LLVKDONJSA-N 0 0 308.362 4.032 50 30 DIEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000003898854 181054370 /nfs/dbraw/zinc/05/43/70/181054370.db2.gz JLKQXQSMJJGERH-XCVCLJGOSA-N 0 0 305.146 4.484 50 30 DIEARN N#Cc1c(NC(=O)c2cccc(Cl)c2)sc2c1CCC2 ZINC000004031683 181065480 /nfs/dbraw/zinc/06/54/80/181065480.db2.gz WIWNYKLZOKGABE-UHFFFAOYSA-N 0 0 302.786 4.014 50 30 DIEARN Cn1ccc(-c2ccc(Oc3cccc(Cl)c3C#N)cc2)n1 ZINC000004040939 181066284 /nfs/dbraw/zinc/06/62/84/181066284.db2.gz FXJNEGGDELALIX-UHFFFAOYSA-N 0 0 309.756 4.404 50 30 DIEARN CC(=Cc1cccc2ccccc12)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000004010018 181062169 /nfs/dbraw/zinc/06/21/69/181062169.db2.gz PQXMVTLWCRBIQE-WYMLVPIESA-N 0 0 317.388 4.431 50 30 DIEARN N#Cc1c2c(sc1NC(=O)c1ccc3c(c1)CCCC3)CCC2 ZINC000004088484 181071920 /nfs/dbraw/zinc/07/19/20/181071920.db2.gz UUWQVAIFZBCZHY-UHFFFAOYSA-N 0 0 322.433 4.240 50 30 DIEARN C=CCc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O ZINC000004109532 181074548 /nfs/dbraw/zinc/07/45/48/181074548.db2.gz DGHVGPNNEUVQBY-UHFFFAOYSA-N 0 0 306.361 4.409 50 30 DIEARN Cc1cc(C(F)(F)F)c(C#N)c(Oc2ccc(F)cc2F)n1 ZINC000004052750 181067146 /nfs/dbraw/zinc/06/71/46/181067146.db2.gz BNHWTCLEANABPV-UHFFFAOYSA-N 0 0 314.213 4.351 50 30 DIEARN C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(N)=O)[C@H]1CCc1ccoc1 ZINC000004061324 181068017 /nfs/dbraw/zinc/06/80/17/181068017.db2.gz URHREARJCYLNNG-XEYPJELSSA-N 0 0 315.457 4.476 50 30 biogenic DIEARN C[C@H]1CCc2sc(NC(=O)c3ccccc3F)c(C#N)c2C1 ZINC000004070067 181068782 /nfs/dbraw/zinc/06/87/82/181068782.db2.gz ZYAPCALFEPLAHL-JTQLQIEISA-N 0 0 314.385 4.136 50 30 DIEARN C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000004081584 181070454 /nfs/dbraw/zinc/07/04/54/181070454.db2.gz JRNSSSJKIGAFCT-YDSAWKJFSA-N 0 0 302.458 4.125 50 30 biogenic,in-man DIEARN CCOc1ccc2nc(-c3ccccc3)nc(SCC#N)c2c1 ZINC000004130247 181077422 /nfs/dbraw/zinc/07/74/22/181077422.db2.gz LUXZCPUQPRURFR-UHFFFAOYSA-N 0 0 321.405 4.311 50 30 DIEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC ZINC000004170091 181080880 /nfs/dbraw/zinc/08/08/80/181080880.db2.gz HHJKETUVRUEPLL-UHFFFAOYSA-N 0 0 304.397 4.218 50 30 DIEARN COc1ccc(C(=O)C=CNc2cccc3cccnc32)cc1 ZINC000004180566 181082726 /nfs/dbraw/zinc/08/27/26/181082726.db2.gz SAAQWJCSVIHOFY-ACCUITESSA-N 0 0 304.349 4.052 50 30 DIEARN N#CCSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000004221119 181085369 /nfs/dbraw/zinc/08/53/69/181085369.db2.gz DPPKFHSZRAXECR-UHFFFAOYSA-N 0 0 313.813 4.354 50 30 DIEARN O=C(/C=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000004280606 181092049 /nfs/dbraw/zinc/09/20/49/181092049.db2.gz FNYFFVOPARYGTR-SOFGYWHQSA-N 0 0 303.155 4.051 50 30 DIEARN Cc1nnc(SCc2cccc(C#N)c2)n1-c1ccc(C)cc1 ZINC000004356188 181101832 /nfs/dbraw/zinc/10/18/32/181101832.db2.gz YBBQYANYMWHUQJ-UHFFFAOYSA-N 0 0 320.421 4.048 50 30 DIEARN C#CCn1c(COc2cccc3ccccc32)nc2ccccc21 ZINC000004385630 181104984 /nfs/dbraw/zinc/10/49/84/181104984.db2.gz VLAVHFOAJRBGPT-UHFFFAOYSA-N 0 0 312.372 4.402 50 30 DIEARN Cc1sc(NC(=O)c2ccc(C)cc2Cl)c(C#N)c1C ZINC000004554535 181124103 /nfs/dbraw/zinc/12/41/03/181124103.db2.gz QXKRDFSJFDDPEW-UHFFFAOYSA-N 0 0 304.802 4.451 50 30 DIEARN Cc1sc(NC(=O)CCSc2ccccc2)c(C#N)c1C ZINC000004570321 181125918 /nfs/dbraw/zinc/12/59/18/181125918.db2.gz WMLCXXYUOLFWJI-UHFFFAOYSA-N 0 0 316.451 4.358 50 30 DIEARN Cc1sc(NC(=O)CSc2ccc(C)cc2)c(C#N)c1C ZINC000004570335 181126320 /nfs/dbraw/zinc/12/63/20/181126320.db2.gz KHJGXJXRUGEIJY-UHFFFAOYSA-N 0 0 316.451 4.276 50 30 DIEARN N#CC1(C#N)[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)C12CCCCC2 ZINC000004592569 181128069 /nfs/dbraw/zinc/12/80/69/181128069.db2.gz OAKVOTSBFVMMEV-YMVOSSCXSA-N 0 0 322.452 4.386 50 30 DIEARN Cc1nc(N=NCc2ccc(F)cc2)cc(-c2ccccc2)n1 ZINC000004595539 181128881 /nfs/dbraw/zinc/12/88/81/181128881.db2.gz JHAFLBBREMHZKV-UDWIEESQSA-N 0 0 306.344 4.037 50 30 DIEARN CC(N=Nc1nccnc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000004595747 181129027 /nfs/dbraw/zinc/12/90/27/181129027.db2.gz HKYQHOFPGOZVOA-CNHKJKLMSA-N 0 0 315.591 4.273 50 30 DIEARN CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)S1 ZINC000004660195 181133652 /nfs/dbraw/zinc/13/36/52/181133652.db2.gz AMWMBAAELDTOIN-UITAMQMPSA-N 0 0 304.223 4.327 50 30 DIEARN C=CCNc1ncnc2c1sc1nc(C)c3c(c12)CCCC3 ZINC000004656261 181132477 /nfs/dbraw/zinc/13/24/77/181132477.db2.gz GNIMBCXNUQAKDI-UHFFFAOYSA-N 0 0 310.426 4.025 50 30 DIEARN COc1ccc(NC=CC(=O)c2ccc(Cl)s2)cc1OC ZINC000004706731 181140253 /nfs/dbraw/zinc/14/02/53/181140253.db2.gz IWWBFQAAOWILLJ-FPLPWBNLSA-N 0 0 323.801 4.227 50 30 DIEARN N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCC2 ZINC000004707780 181140693 /nfs/dbraw/zinc/14/06/93/181140693.db2.gz ILJLPRNIYQGOQZ-UHFFFAOYSA-N 0 0 315.829 4.173 50 30 DIEARN O[C@@H](C(=NNc1ccccc1)c1ccccc1)c1ccccc1 ZINC000004737699 181144518 /nfs/dbraw/zinc/14/45/18/181144518.db2.gz GHLACOQSAZQXFG-VZFXBBDVSA-N 0 0 302.377 4.236 50 30 DIEARN CSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)S1 ZINC000004755095 181148496 /nfs/dbraw/zinc/14/84/96/181148496.db2.gz XOLZZFDFHSMQKH-WTKPLQERSA-N 0 0 304.223 4.327 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)CCCCC3 ZINC000004815355 181156003 /nfs/dbraw/zinc/15/60/03/181156003.db2.gz SSFDNMDRWISKOH-UHFFFAOYSA-N 0 0 305.472 4.211 50 30 DIEARN CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@@H]2CCC1=O ZINC000004831151 181158689 /nfs/dbraw/zinc/15/86/89/181158689.db2.gz FKWFYNPPMCRLHM-PGYIJGINSA-N 0 0 304.430 4.012 50 30 DIEARN N#Cc1nc(/C=C/c2cccs2)oc1NCCc1ccccc1 ZINC000004858026 181164355 /nfs/dbraw/zinc/16/43/55/181164355.db2.gz NTVQNXSRZYOSCD-CMDGGOBGSA-N 0 0 321.405 4.433 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1 ZINC000004869174 181166276 /nfs/dbraw/zinc/16/62/76/181166276.db2.gz GXVCKMVOIHZUFB-UHFFFAOYSA-N 0 0 317.772 4.166 50 30 DIEARN Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000004954264 181179162 /nfs/dbraw/zinc/17/91/62/181179162.db2.gz XVOCEKOSQBFFHW-USXIJHARSA-N 0 0 310.459 4.161 50 30 DIEARN Cc1cc(-c2ccccc2)nc(N=NC(C)c2ccc(F)cc2)n1 ZINC000004947236 181177615 /nfs/dbraw/zinc/17/76/15/181177615.db2.gz SMLCPCWGRWUNBJ-OEAKJJBVSA-N 0 0 320.371 4.427 50 30 DIEARN COc1ccc(Br)cc1/C=C/C(=O)c1cccs1 ZINC000005059298 181198650 /nfs/dbraw/zinc/19/86/50/181198650.db2.gz YMZJVKDBICFZRR-GQCTYLIASA-N 0 0 323.211 4.415 50 30 DIEARN N#Cc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000005061814 181198947 /nfs/dbraw/zinc/19/89/47/181198947.db2.gz NBQGVGGKYPVVBB-YBFXNURJSA-N 0 0 304.378 4.128 50 30 DIEARN c1ccc2[nH]c(NN=C3c4ccccc4-c4ccccc43)nc2c1 ZINC000005070679 181201038 /nfs/dbraw/zinc/20/10/38/181201038.db2.gz WUPXDMLJRKXMQS-UHFFFAOYSA-N 0 0 310.360 4.408 50 30 DIEARN COc1ccccc1/C=C/C(=O)c1ccc(Br)cc1 ZINC000005073250 181201454 /nfs/dbraw/zinc/20/14/54/181201454.db2.gz BQTFYNPTSBOPJK-DHZHZOJOSA-N 0 0 317.182 4.354 50 30 DIEARN CC(=O)c1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 ZINC000005186833 181214802 /nfs/dbraw/zinc/21/48/02/181214802.db2.gz NBUBXNPNUAUGAE-QGZVFWFLSA-N 0 0 305.377 4.332 50 30 DIEARN CC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N ZINC000005378268 181236361 /nfs/dbraw/zinc/23/63/61/181236361.db2.gz FHDTWZKRHQLHIZ-UHFFFAOYSA-N 0 0 302.333 4.444 50 30 DIEARN O=[N+]([O-])c1ccccc1-c1ccc(C=NNc2ccccc2)o1 ZINC000005377476 181236634 /nfs/dbraw/zinc/23/66/34/181236634.db2.gz VEBAZTKRPDXGJX-LDADJPATSA-N 0 0 307.309 4.301 50 30 DIEARN CC(=O)Nc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005495522 181250043 /nfs/dbraw/zinc/25/00/43/181250043.db2.gz NTEUKHHFRXHQMD-QPJJXVBHSA-N 0 0 323.436 4.444 50 30 DIEARN Cc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2Br)c1 ZINC000005418229 181241277 /nfs/dbraw/zinc/24/12/77/181241277.db2.gz CFZMXQLRWMCXIC-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN Clc1nc2ccccc2cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000005455782 181245673 /nfs/dbraw/zinc/24/56/73/181245673.db2.gz WDHRQCWTBYKJOT-VXLYETTFSA-N 0 0 321.771 4.211 50 30 aggregator DIEARN N#Cc1c(N)n(-c2ccc(Cl)cc2)c(=S)c2c1CCCC2 ZINC000005581095 181259884 /nfs/dbraw/zinc/25/98/84/181259884.db2.gz WYSGOOTWHINVMQ-UHFFFAOYSA-N 0 0 315.829 4.193 50 30 DIEARN CC(C)Oc1cc(NC2=NCCS2)c(Cl)cc1Cl ZINC000005625095 181264822 /nfs/dbraw/zinc/26/48/22/181264822.db2.gz VCVFHCBNICBHKL-UHFFFAOYSA-N 0 0 305.230 4.105 50 30 DIEARN N#CCCN(Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 ZINC000005682813 181272334 /nfs/dbraw/zinc/27/23/34/181272334.db2.gz DNZIYCNABMSOGO-UHFFFAOYSA-N 0 0 313.788 4.288 50 30 DIEARN C/C(=N/OC(=O)c1cccs1)c1ccc(-n2cccc2)cc1 ZINC000005910050 181295170 /nfs/dbraw/zinc/29/51/70/181295170.db2.gz IDIRHJNWILYREG-AQTBWJFISA-N 0 0 310.378 4.120 50 30 DIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1ccc(C(C)(C)C)cc1 ZINC000005999463 181304942 /nfs/dbraw/zinc/30/49/42/181304942.db2.gz WOSUNJWUSOOUTO-GOSISDBHSA-N 0 0 318.486 4.131 50 30 DIEARN N#C[C@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=S)c23)C1 ZINC000006062033 181310122 /nfs/dbraw/zinc/31/01/22/181310122.db2.gz CSDYJNWAEZOYTE-KRWDZBQOSA-N 0 0 323.446 4.304 50 30 DIEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc2ccccc2c1 ZINC000006151833 181316457 /nfs/dbraw/zinc/31/64/57/181316457.db2.gz SZHROCXMAAUUPL-AWEZNQCLSA-N 0 0 300.361 4.202 50 30 DIEARN CCCC[C@]1(C(=O)OCC)O[C@H]1c1ccc(OC(C)C)cc1 ZINC000006273958 181324968 /nfs/dbraw/zinc/32/49/68/181324968.db2.gz QDNMPGDWRPAEKP-WMZOPIPTSA-N 0 0 306.402 4.037 50 30 DIEARN O=C(/C=C/c1cccc2ccccc12)c1ccc2c(c1)OCO2 ZINC000006341000 181332093 /nfs/dbraw/zinc/33/20/93/181332093.db2.gz UJUCKRJZTXIXCY-CSKARUKUSA-N 0 0 302.329 4.465 50 30 DIEARN CCc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1[N+](=O)[O-] ZINC000006831919 181396710 /nfs/dbraw/zinc/39/67/10/181396710.db2.gz XKAWSVPJPVNRIQ-WUXMJOGZSA-N 0 0 324.380 4.119 50 30 DIEARN O=C(/C=C/c1cccc(Br)c1)c1ccc(F)cc1 ZINC000007062791 181436667 /nfs/dbraw/zinc/43/66/67/181436667.db2.gz UKBSJFMNSOAYLJ-RUDMXATFSA-N 0 0 305.146 4.484 50 30 DIEARN CC1CCN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)CC1 ZINC000096346242 193614808 /nfs/dbraw/zinc/61/48/08/193614808.db2.gz KWLCUEJHYHXIRX-HZPDHXFCSA-N 0 0 307.397 4.054 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 ZINC000096345992 193615157 /nfs/dbraw/zinc/61/51/57/193615157.db2.gz YRHBRFUBSOOMTK-YALNPMBYSA-N 0 0 321.424 4.300 50 30 DIEARN C=CCOc1cccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)c1 ZINC000008315616 181546655 /nfs/dbraw/zinc/54/66/55/181546655.db2.gz YMCQFJHUQZZAOZ-MHWRWJLKSA-N 0 0 311.768 4.398 50 30 DIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc1 ZINC000008323866 181548019 /nfs/dbraw/zinc/54/80/19/181548019.db2.gz PZTQMIPDAWPGQF-DHZHZOJOSA-N 0 0 323.396 4.106 50 30 DIEARN COc1ccc(OC)c(/C=C/C(=O)c2cc3ccccc3o2)c1 ZINC000009544887 181628406 /nfs/dbraw/zinc/62/84/06/181628406.db2.gz RIJSDHGSCQHGEH-VQHVLOKHSA-N 0 0 308.333 4.346 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)C(Cl)(Cl)Cl ZINC000012580517 181779156 /nfs/dbraw/zinc/77/91/56/181779156.db2.gz YPRPATIRCRENFN-FLIBITNWSA-N 0 0 318.631 4.237 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2cc(Br)ccc2F)o1 ZINC000012771139 181795797 /nfs/dbraw/zinc/79/57/97/181795797.db2.gz JIXFQOCGUXZRLQ-ZZXKWVIFSA-N 0 0 309.134 4.386 50 30 DIEARN Cc1occc1C(=O)Nc1cccc(C#Cc2ccccc2)c1 ZINC000012938331 181813804 /nfs/dbraw/zinc/81/38/04/181813804.db2.gz DUPQEDMISLBNMO-UHFFFAOYSA-N 0 0 301.345 4.240 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 ZINC000013153457 181834823 /nfs/dbraw/zinc/83/48/23/181834823.db2.gz RMGSHFLWPYKYIA-TXEJJXNPSA-N 0 0 315.804 4.349 50 30 DIEARN Cc1cccc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)c1 ZINC000013646756 181873312 /nfs/dbraw/zinc/87/33/12/181873312.db2.gz DYQPBULMVUSWQT-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN Cc1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)c2ccccc2n1 ZINC000015566863 182007329 /nfs/dbraw/zinc/00/73/29/182007329.db2.gz OTJMARMVPIBSMV-UHFFFAOYSA-N 0 0 321.767 4.321 50 30 DIEARN C=CCSc1nc2cc(OC)ccc2n1Cc1ccccc1 ZINC000015768827 182015082 /nfs/dbraw/zinc/01/50/82/182015082.db2.gz NNUOODYQQQUWFA-UHFFFAOYSA-N 0 0 310.422 4.371 50 30 DIEARN CS/C(=N\c1ccccc1)[C@H](C#N)c1nc2ccccc2[nH]1 ZINC000015923319 182024486 /nfs/dbraw/zinc/02/44/86/182024486.db2.gz LFJIDCKLUSEENH-JPWUFHEYSA-N 0 0 306.394 4.263 50 30 DIEARN N#CC(=NNc1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000016310280 182039685 /nfs/dbraw/zinc/03/96/85/182039685.db2.gz SIEFDCVDNKRXFY-RCCKNPSSSA-N 0 0 304.378 4.150 50 30 DIEARN O=C1C=C(Nc2ccc(F)c(Cl)c2)c2ccccc2C1=O ZINC000016524132 182048010 /nfs/dbraw/zinc/04/80/10/182048010.db2.gz PYSZRQKJIGSQMB-RGEXLXHISA-N 0 0 301.704 4.238 50 30 DIEARN Clc1ccc(C=NNc2nc3ccccc3[nH]2)c(Cl)c1 ZINC000016676101 182057545 /nfs/dbraw/zinc/05/75/45/182057545.db2.gz KOPHGXJBYXKGSV-IUXPMGMMSA-N 0 0 305.168 4.316 50 30 DIEARN CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(c2ccccc2)O1 ZINC000016756380 182059902 /nfs/dbraw/zinc/05/99/02/182059902.db2.gz TZRVNQSJOOCOAT-UHFFFAOYSA-N 0 0 314.340 4.337 50 30 DIEARN Cc1cccc(-c2nnc([C@@H](C)Oc3ccccc3C#N)o2)c1 ZINC000017529274 182084831 /nfs/dbraw/zinc/08/48/31/182084831.db2.gz AWPMXQTUCFTWRA-CYBMUJFWSA-N 0 0 305.337 4.057 50 30 DIEARN N#CC(=NNc1ccccc1Cl)C(=O)c1ccc(Cl)cc1 ZINC000017201603 182079856 /nfs/dbraw/zinc/07/98/56/182079856.db2.gz MRRNPDTXNCABQA-ZHZULCJRSA-N 0 0 318.163 4.168 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1OC ZINC000017197925 182080146 /nfs/dbraw/zinc/08/01/46/182080146.db2.gz AREMRVYTBWASKC-ONNFQVAWSA-N 0 0 314.406 4.322 50 30 DIEARN C[C@@H](/N=C/c1cc(Br)ccc1O)c1ccccc1 ZINC000018123091 182093780 /nfs/dbraw/zinc/09/37/80/182093780.db2.gz OISFOSGBMZIRQI-JDAJCMJVSA-N 0 0 304.187 4.335 50 30 DIEARN Cc1[nH]nc2c1[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017945171 182088184 /nfs/dbraw/zinc/08/81/84/182088184.db2.gz GQFUYSHWMLTFPZ-KRWDZBQOSA-N 0 0 321.424 4.227 50 30 DIEARN COc1cc(C#N)ccc1OC(=O)c1cc2ccccc2s1 ZINC000018698917 182101807 /nfs/dbraw/zinc/10/18/07/182101807.db2.gz UJKXVGJJTJJHID-UHFFFAOYSA-N 0 0 309.346 4.001 50 30 DIEARN CCOc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1 ZINC000018181728 182097212 /nfs/dbraw/zinc/09/72/12/182097212.db2.gz DJFMVLRRSKMZJZ-VCHYOVAHSA-N 0 0 305.761 4.126 50 30 DIEARN C#CCN(CC=C)Cc1nc(-c2ccc3ccccc3c2)oc1C ZINC000019730885 182139367 /nfs/dbraw/zinc/13/93/67/182139367.db2.gz ZHXLHPKEBLGUQW-UHFFFAOYSA-N 0 0 316.404 4.424 50 30 DIEARN CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C ZINC000019812344 182152939 /nfs/dbraw/zinc/15/29/39/182152939.db2.gz GNXOVJZWIGMFTM-CYBMUJFWSA-N 0 0 322.456 4.166 50 30 DIEARN CSc1nc(Nc2ccccc2)c(C#N)c(-c2ccccc2)n1 ZINC000019820802 182154113 /nfs/dbraw/zinc/15/41/13/182154113.db2.gz NGMJPCDQNZGUIQ-UHFFFAOYSA-N 0 0 318.405 4.481 50 30 DIEARN COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N)c2C#N)cc1 ZINC000019897374 182161857 /nfs/dbraw/zinc/16/18/57/182161857.db2.gz DVYRAPRQCGWZGK-UHFFFAOYSA-N 0 0 315.376 4.187 50 30 DIEARN CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N ZINC000019946983 182169517 /nfs/dbraw/zinc/16/95/17/182169517.db2.gz BTQYIMWJHPUPSW-UHFFFAOYSA-N 0 0 322.437 4.310 50 30 DIEARN CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1cccs1 ZINC000020331183 182208387 /nfs/dbraw/zinc/20/83/87/182208387.db2.gz KBJRBPRENJJKMQ-UHFFFAOYSA-N 0 0 305.406 4.493 50 30 DIEARN Cc1nc(-c2cc(C#N)c(NCc3ccccc3)nc2C)cs1 ZINC000020413508 182215707 /nfs/dbraw/zinc/21/57/07/182215707.db2.gz DYCQOWOEXLATMR-UHFFFAOYSA-N 0 0 320.421 4.306 50 30 DIEARN Cc1ccsc1C(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000020998618 182258920 /nfs/dbraw/zinc/25/89/20/182258920.db2.gz HELTVEZBHZAWBW-SFHVURJKSA-N 0 0 323.461 4.003 50 30 DIEARN C=CCc1ccc(O[C@H](C)c2nc3ccccc3[nH]2)c(OC)c1 ZINC000021658893 182282684 /nfs/dbraw/zinc/28/26/84/182282684.db2.gz CKJRUDIDGWHWKY-CYBMUJFWSA-N 0 0 308.381 4.440 50 30 biogenic DIEARN CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021722457 182286837 /nfs/dbraw/zinc/28/68/37/182286837.db2.gz YRXRUXKVEMEWPI-LJQANCHMSA-N 0 0 308.381 4.280 50 30 DIEARN O=C(C[C@@H]1C=CCC1)Nc1cccc(C#Cc2cccs2)c1 ZINC000022528542 182325049 /nfs/dbraw/zinc/32/50/49/182325049.db2.gz PJEZMUQPDQNWNN-OAHLLOKOSA-N 0 0 307.418 4.443 50 30 DIEARN Cc1ccc(C(=O)[C@@H](C#N)c2ccc(C(F)(F)F)cn2)c(C)c1 ZINC000040089629 183033093 /nfs/dbraw/zinc/03/30/93/183033093.db2.gz LEZNALQXFGEWPU-AWEZNQCLSA-N 0 0 318.298 4.207 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc1O ZINC000040140025 183039057 /nfs/dbraw/zinc/03/90/57/183039057.db2.gz GORGKHHROIDGAF-KRXBUXKQSA-N 0 0 322.282 4.316 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 ZINC000040139503 183039072 /nfs/dbraw/zinc/03/90/72/183039072.db2.gz QLDBMLRTPVCZCU-MDZDMXLPSA-N 0 0 306.390 4.410 50 30 DIEARN O=C(/C=C/c1csnn1)c1ccc(-c2ccccc2F)s1 ZINC000040139858 183039252 /nfs/dbraw/zinc/03/92/52/183039252.db2.gz XLXLPCIXXQDCLH-AATRIKPKSA-N 0 0 316.382 4.302 50 30 DIEARN N#Cc1ccc(-c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000057985169 184064702 /nfs/dbraw/zinc/06/47/02/184064702.db2.gz FJTXRUJUWWRLLO-UHFFFAOYSA-N 0 0 307.334 4.257 50 30 DIEARN CC(C)Oc1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1 ZINC000058166001 184083361 /nfs/dbraw/zinc/08/33/61/184083361.db2.gz KXXXERUSNFOLQT-LFIBNONCSA-N 0 0 308.377 4.392 50 30 DIEARN N#C[C@H](Cc1cc(N)ccc1Cl)c1cc(N)ccc1Cl ZINC000063110826 184271132 /nfs/dbraw/zinc/27/11/32/184271132.db2.gz JCQGAQSWDBLDRA-JTQLQIEISA-N 0 0 306.196 4.008 50 30 DIEARN COc1cccc2c1ncc(C#N)c2Nc1ccc(F)c(F)c1 ZINC000064438731 184296941 /nfs/dbraw/zinc/29/69/41/184296941.db2.gz KDDQNUSFQCOMSH-UHFFFAOYSA-N 0 0 311.291 4.137 50 30 DIEARN COc1ccc2ncc(C#N)c(Nc3ccc(C)c(C)c3)c2c1 ZINC000064438785 184297081 /nfs/dbraw/zinc/29/70/81/184297081.db2.gz IJFJGINSMFQYQK-UHFFFAOYSA-N 0 0 303.365 4.476 50 30 DIEARN CCOc1ccc(Nc2c(C#N)cnc3ccc(F)cc32)cc1 ZINC000064438650 184297153 /nfs/dbraw/zinc/29/71/53/184297153.db2.gz YLJGQPYXCPLMTL-UHFFFAOYSA-N 0 0 307.328 4.388 50 30 DIEARN N#Cc1c(COC(=O)c2sccc2C2CC2)cn2ccccc12 ZINC000064123932 184292575 /nfs/dbraw/zinc/29/25/75/184292575.db2.gz HJMOVOPHFKHISY-UHFFFAOYSA-N 0 0 322.389 4.107 50 30 DIEARN COc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl ZINC000100055876 256560155 /nfs/dbraw/zinc/56/01/55/256560155.db2.gz TXOIVKMRIOKNLU-RQZCQDPDSA-N 0 0 320.732 4.016 50 30 DIEARN N#CCc1ccc(/N=C/c2ccc(Oc3cnccn3)cc2)cc1 ZINC000100419574 256563019 /nfs/dbraw/zinc/56/30/19/256563019.db2.gz LYPLSJBWVARDAG-YDZHTSKRSA-N 0 0 314.348 4.086 50 30 DIEARN CCCCCCCC[P@](=O)(CC(=O)OC)c1ccccc1 ZINC000103259528 256574904 /nfs/dbraw/zinc/57/49/04/256574904.db2.gz VYOXHJXYHQFSKK-NRFANRHFSA-N 0 0 310.374 4.209 50 30 DIEARN Cc1ccc2[nH]c(SCCCC3(C#N)CCOCC3)nc2c1 ZINC000242100034 256603706 /nfs/dbraw/zinc/60/37/06/256603706.db2.gz WDUIJLVASLMXIA-UHFFFAOYSA-N 0 0 315.442 4.064 50 30 DIEARN CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C ZINC000253500002 256616526 /nfs/dbraw/zinc/61/65/26/256616526.db2.gz TTWYUPSVWLOIRF-SFUSBHMVSA-N 0 0 316.441 4.060 50 30 biogenic DIEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@]34C)[C@H]1CC[C@@H]2O ZINC000253505635 256616568 /nfs/dbraw/zinc/61/65/68/256616568.db2.gz VHLNMRCAXRWHOK-BYZSNJFRSA-N 0 0 305.462 4.220 50 30 biogenic,in-vitro DIEARN CC(C)C(Cl)=NOC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000100080060 257272459 /nfs/dbraw/zinc/27/24/59/257272459.db2.gz SBOFGAVSIVHESL-VCHYOVAHSA-N 0 0 308.687 4.462 50 30 DIEARN O=C1c2c(c(Cl)ccc2Cl)O/C1=C\c1ccc(O)cc1O ZINC000299738185 257255962 /nfs/dbraw/zinc/25/59/62/257255962.db2.gz HKLOJMDXHKTDER-XGICHPGQSA-N 0 0 323.131 4.021 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)C1 ZINC000238950559 257260147 /nfs/dbraw/zinc/26/01/47/257260147.db2.gz YRHBRFUBSOOMTK-FSDCSDTHSA-N 0 0 321.424 4.300 50 30 DIEARN CC(=O)N=C1C=CC(=C/C=C2\C=Cc3ccccc3N2C)C=C1 ZINC000334157453 257261682 /nfs/dbraw/zinc/26/16/82/257261682.db2.gz YSHCPONDEPKHBQ-ZGHAHDLPSA-N 0 0 302.377 4.073 50 30 DIEARN C=CCn1c(-c2ccc(Cl)cc2)nc2nc3ccccc3nc21 ZINC000000540734 257262655 /nfs/dbraw/zinc/26/26/55/257262655.db2.gz KDSCEZPWOVNAKZ-UHFFFAOYSA-N 0 0 320.783 4.486 50 30 DIEARN Cc1ccsc1C(=O)Nc1nnc(-c2ccsc2)s1 ZINC000328586730 257265679 /nfs/dbraw/zinc/26/56/79/257265679.db2.gz NJSGPIBXBFNOLH-UHFFFAOYSA-N 0 0 307.425 4.273 50 30 DIEARN COc1ccc([C@@H](CC#N)[C@H](C#N)c2ccccc2)cc1OC ZINC000000401081 331462266 /nfs/dbraw/zinc/46/22/66/331462266.db2.gz GZXVIMQBQUUIRG-IAGOWNOFSA-N 0 0 306.365 4.008 50 30 DIEARN Cc1cc(CNC(=O)COc2ccccc2)c2ccccc2n1 ZINC000001423675 331466436 /nfs/dbraw/zinc/46/64/36/331466436.db2.gz HCGGGYWJQOEMGV-UHFFFAOYSA-N 0 0 306.365 4.079 50 30 DIEARN Oc1ccccc1/C=N/N(Cc1ccccc1)Cc1ccccc1 ZINC000001884300 331468206 /nfs/dbraw/zinc/46/82/06/331468206.db2.gz GOHAPUSOUDXCJZ-PXLXIMEGSA-N 0 0 316.404 4.429 50 30 DIEARN COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(C#N)c1 ZINC000003395205 331480359 /nfs/dbraw/zinc/48/03/59/331480359.db2.gz HPFBTRQFBSCNLA-UHFFFAOYSA-N 0 0 308.381 4.117 50 30 DIEARN N#CCSc1nnc(-c2sc3ccccc3c2Cl)o1 ZINC000003396220 331480383 /nfs/dbraw/zinc/48/03/83/331480383.db2.gz SCAPGNQQZIVBLA-UHFFFAOYSA-N 0 0 307.787 4.220 50 30 DIEARN Cc1cccc(Nc2nnc(SCCCC#N)s2)c1C ZINC000006651089 331497548 /nfs/dbraw/zinc/49/75/48/331497548.db2.gz AZWFPOAHQJTAOE-UHFFFAOYSA-N 0 0 304.444 4.294 50 30 DIEARN C=CCNC(=O)[C@@H](C)SC(c1ccccc1)c1ccccc1 ZINC000069449683 331919939 /nfs/dbraw/zinc/91/99/39/331919939.db2.gz HCZNHUQZJBPNQE-OAHLLOKOSA-N 0 0 311.450 4.200 50 30 DIEARN CC(C)(C#N)CCCNc1ccccc1Oc1ncccc1C#N ZINC000095417955 332169831 /nfs/dbraw/zinc/16/98/31/332169831.db2.gz GQMCOVGBJMCKBO-UHFFFAOYSA-N 0 0 320.396 4.487 50 30 DIEARN C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]12C ZINC000257359186 333807807 /nfs/dbraw/zinc/80/78/07/333807807.db2.gz YXJJIJGVKHVKCH-DJFDHZBESA-N 0 0 314.469 4.435 50 30 DIEARN N#Cc1c(NC(=O)Nc2ccc(F)cc2)sc2c1CCCC2 ZINC000000401973 336220248 /nfs/dbraw/zinc/22/02/48/336220248.db2.gz FKMPCPRWNDDDKU-UHFFFAOYSA-N 0 0 315.373 4.282 50 30 DIEARN O=C(/C=C\c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000032254842 337355758 /nfs/dbraw/zinc/35/57/58/337355758.db2.gz JLKQXQSMJJGERH-KMKOMSMNSA-N 0 0 305.146 4.484 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O ZINC000004084051 518690104 /nfs/dbraw/zinc/69/01/04/518690104.db2.gz ZCVAOQKBXKSDMS-DJIMGWMZSA-N 0 0 302.414 4.002 50 30 in-man DIEARN C=CCCC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 ZINC000015063781 518691607 /nfs/dbraw/zinc/69/16/07/518691607.db2.gz DLNZQALVTRMUQP-GOSISDBHSA-N 0 0 300.446 4.179 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1 ZINC000027664498 519028565 /nfs/dbraw/zinc/02/85/65/519028565.db2.gz QQQZRYQXENHRLY-UHFFFAOYSA-N 0 0 324.405 4.422 50 30 DIEARN C=CCc1ccc(OCCCOc2ccccc2F)c(OC)c1 ZINC000004701793 519138034 /nfs/dbraw/zinc/13/80/34/519138034.db2.gz DOEXBDJPSFMGIR-UHFFFAOYSA-N 0 0 316.372 4.411 50 30 DIEARN C=CCn1c(C)cc(C(=O)Cn2cnc3cc(C)c(C)cc32)c1C ZINC000025219043 519171092 /nfs/dbraw/zinc/17/10/92/519171092.db2.gz NBSZKMZOWFAGJH-UHFFFAOYSA-N 0 0 321.424 4.140 50 30 DIEARN C=CCn1c(S[C@@H](C)c2ccc(F)cc2)nnc1C1CC1 ZINC000040159097 519253107 /nfs/dbraw/zinc/25/31/07/519253107.db2.gz MSESPGVGTRKWGN-NSHDSACASA-N 0 0 303.406 4.334 50 30 DIEARN CC(C)CCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000066544804 519637446 /nfs/dbraw/zinc/63/74/46/519637446.db2.gz LUZOLCFGWAQKAX-HNNXBMFYSA-N 0 0 323.421 4.294 50 30 DIEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2ccsc2)cc1 ZINC000036832194 519712640 /nfs/dbraw/zinc/71/26/40/519712640.db2.gz IVXLTYSLIKGURG-FPYGCLRLSA-N 0 0 314.410 4.174 50 30 DIEARN CCCCCCCCCNC(=O)c1ccc(NC(C)=O)cc1 ZINC000003150937 520027169 /nfs/dbraw/zinc/02/71/69/520027169.db2.gz GAHZSPQPSIBMKH-UHFFFAOYSA-N 0 0 304.434 4.125 50 30 DIEARN CC1(C)Cc2ccccc2C(NN=Cc2ccc(Cl)cc2)=N1 ZINC000000170278 520583937 /nfs/dbraw/zinc/58/39/37/520583937.db2.gz VHCUIMYQMABKLH-UDWIEESQSA-N 0 0 311.816 4.045 50 30 DIEARN CCOc1ccccc1CN=Nc1nc2c(s1)C[C@H](C)CC2 ZINC000031833850 521448344 /nfs/dbraw/zinc/44/83/44/521448344.db2.gz LCLUMQZWDOERIH-OTWJJXBCSA-N 0 0 315.442 4.113 50 30 DIEARN COc1ccc(/C=C2\CCOc3c(C)cccc3C2=O)cc1OC ZINC000024992138 523417249 /nfs/dbraw/zinc/41/72/49/523417249.db2.gz ZUDFOZHDJQPMQN-RVDMUPIBSA-N 0 0 324.376 4.061 50 30 DIEARN Cc1ccc(C[C@@H](C#N)Sc2nc3ccccc3nc2C)cc1 ZINC000028191296 524652841 /nfs/dbraw/zinc/65/28/41/524652841.db2.gz QCASCJKRQQXDRL-INIZCTEOSA-N 0 0 319.433 4.474 50 30 DIEARN COc1ccc(OC)c(/C=C/C(=O)c2ccc(SC)cc2)c1 ZINC000017198365 524800406 /nfs/dbraw/zinc/80/04/06/524800406.db2.gz IWLVKWLYIZMCMA-UXBLZVDNSA-N 0 0 314.406 4.322 50 30 DIEARN C[C@@H]1C[C@@H]1C(=O)NC[C@@H]1CCC[C@H](CNC(=O)[C@H]2C[C@H]2C)C1 ZINC000082068099 525300024 /nfs/dbraw/zinc/30/00/24/525300024.db2.gz UTWQKXGNLFEXNL-ODICJLLRSA-N 0 0 306.450 4.018 50 30 DIEARN COc1cccc(/C=N/c2ccccc2SCCC#N)c1O ZINC000003126547 525774598 /nfs/dbraw/zinc/77/45/98/525774598.db2.gz MBSMLGCECZVZEG-XDHOZWIPSA-N 0 0 312.394 4.157 50 30 DIEARN C[C@H](CC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1cccnc1 ZINC000095397571 526247925 /nfs/dbraw/zinc/24/79/25/526247925.db2.gz IHCFIDDVMAGGBF-CQSZACIVSA-N 0 0 307.397 4.015 50 30 DIEARN N#CN=C(Nc1ccccc1F)SCc1ccccc1F ZINC000013598651 526428434 /nfs/dbraw/zinc/42/84/34/526428434.db2.gz KXXSUCCZHBEUFB-UHFFFAOYSA-N 0 0 303.337 4.147 50 30 DIEARN O=C(ON=C(c1cccs1)c1cccs1)c1cccs1 ZINC000000133419 526432232 /nfs/dbraw/zinc/43/22/32/526432232.db2.gz DYGOONKHSLUTNW-UHFFFAOYSA-N 0 0 319.432 4.481 50 30 DIEARN Clc1ccc(CSc2nnc(NN=C3CCCC3)[nH]2)cc1 ZINC000020608302 526953448 /nfs/dbraw/zinc/95/34/48/526953448.db2.gz MAEBFXZVKQEVRB-UHFFFAOYSA-N 0 0 321.837 4.092 50 30 DIEARN O=C(/C=C/c1csnn1)c1ccc(Cl)c(Cl)c1Cl ZINC000032925460 527650745 /nfs/dbraw/zinc/65/07/45/527650745.db2.gz IBDBQDJJGCCNCI-DAFODLJHSA-N 0 0 319.600 4.394 50 30 DIEARN CCCCCCCCCONC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100844495 563645928 /nfs/dbraw/zinc/64/59/28/563645928.db2.gz YDYNPCUVRFQWNE-UHFFFAOYSA-N 0 0 323.393 4.399 50 30 DIEARN CO/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000003028540 563321292 /nfs/dbraw/zinc/32/12/92/563321292.db2.gz HGTMWSBDDIGEMB-CXUHLZMHSA-N 0 0 322.773 4.380 50 30 DIEARN O=C(C=CNc1ccccc1Br)c1ccccc1 ZINC000000436345 563254044 /nfs/dbraw/zinc/25/40/44/563254044.db2.gz JMPGKTNBGCAWBH-ZHACJKMWSA-N 0 0 302.171 4.258 50 30 DIEARN CN(C)c1ccc(/C=N/c2ccc(OC(F)(F)F)cc2)cc1 ZINC000000065744 563212526 /nfs/dbraw/zinc/21/25/26/563212526.db2.gz RCHMKWYFIQJFRR-RGVLZGJSSA-N 0 0 308.303 4.402 50 30 DIEARN O=C(Nc1ccc(/N=C/c2cccs2)cc1)c1ccccc1O ZINC000000072701 563213394 /nfs/dbraw/zinc/21/33/94/563213394.db2.gz MYXGVQRPGXWXIH-XDHOZWIPSA-N 0 0 322.389 4.457 50 30 DIEARN CN(C)/C=C/C(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000000080818 563214436 /nfs/dbraw/zinc/21/44/36/563214436.db2.gz PKMHYOFMRMFOQW-MDZDMXLPSA-N 0 0 303.446 4.245 50 30 DIEARN c1sc(N=NC2Cc3ccccc3C2)nc1-c1ccccc1 ZINC000000080071 563214539 /nfs/dbraw/zinc/21/45/39/563214539.db2.gz IGQYIXVNRHZKSB-UHFFFAOYSA-N 0 0 305.406 4.377 50 30 DIEARN O=[N+]([O-])c1ccc(/C=N/c2ccccc2Br)s1 ZINC000000099137 563217102 /nfs/dbraw/zinc/21/71/02/563217102.db2.gz RWQDNXZFBHOUNW-NTUHNPAUSA-N 0 0 311.160 4.169 50 30 DIEARN COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)c1 ZINC000000107468 563218193 /nfs/dbraw/zinc/21/81/93/563218193.db2.gz NUFHSBUHTRPCQB-HXUWFJFHSA-N 0 0 320.392 4.281 50 30 DIEARN O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)Nc1ccccc1N2 ZINC000000106582 563218219 /nfs/dbraw/zinc/21/82/19/563218219.db2.gz ZKZMZUNTFSVKIN-LJQANCHMSA-N 0 0 308.356 4.412 50 30 DIEARN Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 ZINC000000133880 563222406 /nfs/dbraw/zinc/22/24/06/563222406.db2.gz LQMIJOAIHHBTIC-BQYQJAHWSA-N 0 0 304.802 4.236 50 30 DIEARN N#Cc1sc2nc3ccccc3n2c1/N=C/c1cccs1 ZINC000000156945 563225656 /nfs/dbraw/zinc/22/56/56/563225656.db2.gz OUKAUFMNGFTFLL-RQZCQDPDSA-N 0 0 308.391 4.233 50 30 DIEARN COc1ccc(C(=O)C=CNc2cc(C)ccc2Cl)cc1 ZINC000000333426 563241432 /nfs/dbraw/zinc/24/14/32/563241432.db2.gz OHTHUKANIJIZDC-MDZDMXLPSA-N 0 0 301.773 4.466 50 30 DIEARN CC(C)(C)[C@@H]1C=C(C2=C[C@@H](C(C)(C)C)SC2=O)C(=O)S1 ZINC000000480955 563262443 /nfs/dbraw/zinc/26/24/43/563262443.db2.gz SZWAIPPJKMZPOG-RYUDHWBXSA-N 0 0 310.484 4.215 50 30 DIEARN CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C ZINC000000900535 563273348 /nfs/dbraw/zinc/27/33/48/563273348.db2.gz PRLVTUNWOQKEAI-VKAVYKQESA-N 0 0 305.447 4.182 50 30 in-vitro DIEARN N#C[C@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385477 563281476 /nfs/dbraw/zinc/28/14/76/563281476.db2.gz MRGVWGYPMQITRX-MRVPVSSYSA-N 0 0 302.708 4.471 50 30 DIEARN CCOC(=O)C(CC)(CC)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000002291244 563302342 /nfs/dbraw/zinc/30/23/42/563302342.db2.gz QPXVRISISDCWOA-FMIVXFBMSA-N 0 0 308.805 4.292 50 30 DIEARN O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1 ZINC000002564804 563309799 /nfs/dbraw/zinc/30/97/99/563309799.db2.gz SKWWXACONTVUHM-UHFFFAOYSA-N 0 0 300.332 4.457 50 30 DIEARN C=CCNC(=O)c1cc2sccc2n1[C@@H](C)c1ccccc1 ZINC000034680199 563312658 /nfs/dbraw/zinc/31/26/58/563312658.db2.gz GCMVCLCOANBHSP-ZDUSSCGKSA-N 0 0 310.422 4.228 50 30 DIEARN Cc1nnc(C)n1/N=C/c1c2ccccc2cc2ccccc21 ZINC000003026881 563321371 /nfs/dbraw/zinc/32/13/71/563321371.db2.gz HAKLLAOXYJMDOF-UDWIEESQSA-N 0 0 300.365 4.084 50 30 DIEARN COc1ccc(C(=O)C=CNc2cccc(Cl)c2)cc1OC ZINC000004179983 563326615 /nfs/dbraw/zinc/32/66/15/563326615.db2.gz AOOXWOAOSOONDU-CMDGGOBGSA-N 0 0 317.772 4.166 50 30 DIEARN Cc1cc(C)c(C)c(SCC(=O)N[C@](C)(C#N)C(C)C)c1C ZINC000010560554 563327607 /nfs/dbraw/zinc/32/76/07/563327607.db2.gz XSNZKUWBILPJFX-GOSISDBHSA-N 0 0 318.486 4.067 50 30 DIEARN C=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@H](O)/C=C(\C)CCC=C(C)C ZINC000014654799 563335950 /nfs/dbraw/zinc/33/59/50/563335950.db2.gz ORFNMFQBYRQSRP-GKKWBWMASA-N 0 0 322.489 4.064 50 30 biogenic,in-vitro DIEARN N#CCc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccco2)cc1 ZINC000071915048 563342720 /nfs/dbraw/zinc/34/27/20/563342720.db2.gz GSXDJRKOKDDQMG-QGZVFWFLSA-N 0 0 323.396 4.495 50 30 DIEARN O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccccc1O ZINC000013130786 563379018 /nfs/dbraw/zinc/37/90/18/563379018.db2.gz KTWPDEOKBSIPDI-KGENOOAVSA-N 0 0 316.360 4.395 50 30 DIEARN CCc1c(C)sc(NC(=O)c2c(F)cccc2F)c1C#N ZINC000013327568 563380530 /nfs/dbraw/zinc/38/05/30/563380530.db2.gz OWXNFEZSVLOGGW-UHFFFAOYSA-N 0 0 306.337 4.021 50 30 DIEARN CC(C)(C)c1ccc(NC(=S)NCCc2ccccn2)cc1 ZINC000013658900 563384760 /nfs/dbraw/zinc/38/47/60/563384760.db2.gz MWJWDTJRFYHACU-UHFFFAOYSA-N 0 0 313.470 4.320 50 30 DIEARN Cc1c(Cl)cccc1Nc1nnc(S[C@@H](C)C#N)s1 ZINC000014183284 563397892 /nfs/dbraw/zinc/39/78/92/563397892.db2.gz GHBRJDUMGSJMIO-ZETCQYMHSA-N 0 0 310.835 4.248 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N\c3ccc(C)c(C)c3)NC2=O)o1 ZINC000015013656 563405600 /nfs/dbraw/zinc/40/56/00/563405600.db2.gz WNTGDVNLAHPEBY-OQLLNIDSSA-N 0 0 312.394 4.096 50 30 DIEARN Cc1cc2c(cc1C)C(Nc1ccc([N+](=O)[O-])cc1)=NC(C)(C)C2 ZINC000004577470 563411009 /nfs/dbraw/zinc/41/10/09/563411009.db2.gz YCELTSYTAHNUAJ-UHFFFAOYSA-N 0 0 323.396 4.214 50 30 DIEARN Cc1c2ccccc2oc1C(=O)OCc1cc(C#N)ccc1F ZINC000010621405 563414589 /nfs/dbraw/zinc/41/45/89/563414589.db2.gz YEJAZTDMRZTBIU-UHFFFAOYSA-N 0 0 309.296 4.109 50 30 DIEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCCC1 ZINC000000467465 563441264 /nfs/dbraw/zinc/44/12/64/563441264.db2.gz UOTXZJMLDWKBAC-UHFFFAOYSA-N 0 0 301.777 4.247 50 30 DIEARN C=CCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 ZINC000067696301 563444042 /nfs/dbraw/zinc/44/40/42/563444042.db2.gz JYDNEPHKKARGAG-UHFFFAOYSA-N 0 0 315.800 4.093 50 30 DIEARN O=C(/C=C/c1ccc2c(c1)OCO2)Sc1ccc(Cl)cc1 ZINC000000042167 563509392 /nfs/dbraw/zinc/50/93/92/563509392.db2.gz OHMLUUXZYIXGOJ-KRXBUXKQSA-N 0 0 318.781 4.401 50 30 DIEARN Cc1ccc(C(=O)[C@H](C#N)Cc2cc(C)c3ccccc3n2)cc1 ZINC000085381051 563520367 /nfs/dbraw/zinc/52/03/67/563520367.db2.gz PASZDWQMEDFBKN-KRWDZBQOSA-N 0 0 314.388 4.417 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1O ZINC000033378786 563539359 /nfs/dbraw/zinc/53/93/59/563539359.db2.gz VGJNBNUZUHCBNY-POHAHGRESA-N 0 0 304.345 4.450 50 30 DIEARN C[C@@]1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)O1 ZINC000100045345 563544989 /nfs/dbraw/zinc/54/49/89/563544989.db2.gz AWCLMRSGMJWGGT-LURJTMIESA-N 0 0 300.120 4.273 50 30 DIEARN CCCC(=O)C1=C(Nc2ccccc2OC)CC(C)(C)CC1=O ZINC000100319208 563549539 /nfs/dbraw/zinc/54/95/39/563549539.db2.gz AZYWSVBRZKWCMK-UHFFFAOYSA-N 0 0 315.413 4.120 50 30 DIEARN Oc1ccc2ccccc2c1N=Nc1c(Cl)cccc1Cl ZINC000100403931 563550561 /nfs/dbraw/zinc/55/05/61/563550561.db2.gz LGUMGHGLOSMQAW-XDJHFCHBSA-N 0 0 317.175 4.406 50 30 DIEARN O=C1CCCCC1=NNc1ccc(OCc2ccccc2)cc1 ZINC000101497509 563557855 /nfs/dbraw/zinc/55/78/55/563557855.db2.gz GCCGWFDURFMKJE-DYTRJAOYSA-N 0 0 308.381 4.177 50 30 DIEARN N#CC(=NNc1ccc(Cl)cc1Cl)C(=O)c1ccccc1 ZINC000103743901 563561092 /nfs/dbraw/zinc/56/10/92/563561092.db2.gz LBOKQFNFMLTYBS-XSFVSMFZSA-N 0 0 318.163 4.168 50 30 DIEARN Cc1ccc(-c2cc(C#N)c(NC(=O)c3cccs3)o2)cc1 ZINC000000144042 563572471 /nfs/dbraw/zinc/57/24/71/563572471.db2.gz KNOUKFBFUWBXEJ-UHFFFAOYSA-N 0 0 308.362 4.441 50 30 DIEARN CC1(C)Cc2c(C#N)c(NC(=O)c3ccccc3)sc2C(=O)C1 ZINC000000225636 563579939 /nfs/dbraw/zinc/57/99/39/563579939.db2.gz CPCATSFZFZUPKM-UHFFFAOYSA-N 0 0 324.405 4.027 50 30 DIEARN O=[N+]([O-])c1cccc(/N=C/c2ccc(Br)cc2)c1 ZINC000000244659 563580943 /nfs/dbraw/zinc/58/09/43/563580943.db2.gz ZFDQTTNNOHUVCU-OQLLNIDSSA-N 0 0 305.131 4.108 50 30 DIEARN COc1ccc(/C=C2\CC[C@H](C3CCCC3)C2=O)cc1OC ZINC000000247372 563581544 /nfs/dbraw/zinc/58/15/44/563581544.db2.gz KXDZEGUFUXXPHE-RBFDBLARSA-N 0 0 300.398 4.257 50 30 DIEARN CCOC(=O)Nc1scc(-c2cc(C)ccc2C)c1C#N ZINC000000376568 563591428 /nfs/dbraw/zinc/59/14/28/563591428.db2.gz MFIZYRMKYZRUJM-UHFFFAOYSA-N 0 0 300.383 4.472 50 30 DIEARN O=C(/C=C/c1ccccc1OC(F)F)c1cccc([N+](=O)[O-])c1 ZINC000005128395 563597219 /nfs/dbraw/zinc/59/72/19/563597219.db2.gz NOATWCCWKGTHGP-CMDGGOBGSA-N 0 0 319.263 4.092 50 30 DIEARN Cc1nc(SCc2ccccc2C#N)[nH]c1Cc1ccccc1 ZINC000005113981 563597461 /nfs/dbraw/zinc/59/74/61/563597461.db2.gz PMCDTPZFBRHHJK-UHFFFAOYSA-N 0 0 319.433 4.473 50 30 DIEARN Oc1ccc2oc3c(c2c1/C=N\Cc1ccncc1)CCCC3 ZINC000100717604 563599453 /nfs/dbraw/zinc/59/94/53/563599453.db2.gz DVBZTSCFPHABQS-MTJSOVHGSA-N 0 0 306.365 4.031 50 30 DIEARN C=CCn1c(=S)[nH]nc1-c1ccc(OC2CCCC2)cc1 ZINC000002536760 563609611 /nfs/dbraw/zinc/60/96/11/563609611.db2.gz ZEEVWOQMYZEZHO-UHFFFAOYSA-N 0 0 301.415 4.115 50 30 DIEARN CC(=NNc1cccc(Cl)c1)c1cnnc(-c2ccccc2)n1 ZINC000252627700 563610863 /nfs/dbraw/zinc/61/08/63/563610863.db2.gz RZURDGIGBWRWJW-UHFFFAOYSA-N 0 0 323.787 4.028 50 30 DIEARN Cc1sc(NC(=O)Cc2ccc(Cl)cc2)c(C#N)c1C ZINC000000055456 563614967 /nfs/dbraw/zinc/61/49/67/563614967.db2.gz LCWIBEZYQMTDPS-UHFFFAOYSA-N 0 0 304.802 4.071 50 30 DIEARN CC(=O)[C@H](/C=N/OCc1c(F)cccc1Cl)c1ccccc1 ZINC000005283736 563619538 /nfs/dbraw/zinc/61/95/38/563619538.db2.gz GZQKERAHSXEPFK-ANKPHQHTSA-N 0 0 319.763 4.354 50 30 DIEARN C=CCSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 ZINC000007006042 563625313 /nfs/dbraw/zinc/62/53/13/563625313.db2.gz NKJOYOUZSUFPBT-AWEZNQCLSA-N 0 0 322.433 4.284 50 30 DIEARN O=C1C=C(NCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1 ZINC000100239028 563629235 /nfs/dbraw/zinc/62/92/35/563629235.db2.gz VCMYAMGOMKBIBC-MRXNPFEDSA-N 0 0 311.812 4.460 50 30 DIEARN O=[N+]([O-])c1ccc(-n2cccc2/C=N\Cc2ccccc2)cc1 ZINC000000484710 563645354 /nfs/dbraw/zinc/64/53/54/563645354.db2.gz XFNSQAZDWLQJCE-RGEXLXHISA-N 0 0 305.337 4.005 50 30 DIEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1ccc(O)cc1 ZINC000000503871 563654072 /nfs/dbraw/zinc/65/40/72/563654072.db2.gz VFNAKUSNAGWFKB-YBFXNURJSA-N 0 0 311.772 4.290 50 30 DIEARN Cc1ccc([C@@H]2CC(=O)C=C(NC3Cc4ccccc4C3)C2)cc1 ZINC000101172546 563654081 /nfs/dbraw/zinc/65/40/81/563654081.db2.gz LESKZQGLKNMSJT-IBGZPJMESA-N 0 0 317.432 4.082 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2ccc(C(C)=O)cc2)cc1 ZINC000103030145 563664879 /nfs/dbraw/zinc/66/48/79/563664879.db2.gz QWIMQWBDZGIUQA-SEYXRHQNSA-N 0 0 309.365 4.096 50 30 DIEARN CCOc1ccc(Nc2oc(-c3ccc(F)cc3)nc2C#N)cc1 ZINC000000536181 563667298 /nfs/dbraw/zinc/66/72/98/563667298.db2.gz WZMNJSZMXYSKFA-UHFFFAOYSA-N 0 0 323.327 4.495 50 30 DIEARN CC(C)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1 ZINC000051319056 563675452 /nfs/dbraw/zinc/67/54/52/563675452.db2.gz KMLNQSXEDVSFHG-UHFFFAOYSA-N 0 0 317.392 4.275 50 30 DIEARN N#Cc1c(NC=CC(=O)c2cccs2)sc2c1CCCC2 ZINC000105859877 563677529 /nfs/dbraw/zinc/67/75/29/563677529.db2.gz RNFSALLPFXOQKQ-FPLPWBNLSA-N 0 0 314.435 4.369 50 30 DIEARN O=C(C=CNc1cc(Cl)ccc1F)c1ccc2c(c1)OCO2 ZINC000044842857 563684596 /nfs/dbraw/zinc/68/45/96/563684596.db2.gz GWYVSQHCRJHORJ-AATRIKPKSA-N 0 0 319.719 4.016 50 30 DIEARN CC(C)c1cccc(NC=CC(=O)c2ccc3c(c2)OCO3)c1 ZINC000044842373 563684837 /nfs/dbraw/zinc/68/48/37/563684837.db2.gz SQCILMDUTQKZCA-CMDGGOBGSA-N 0 0 309.365 4.347 50 30 DIEARN CCc1cccc(NC=CC(=O)c2ccc(OC)c(OC)c2)c1 ZINC000044843553 563685389 /nfs/dbraw/zinc/68/53/89/563685389.db2.gz PXBFAMJVISLBHQ-ZHACJKMWSA-N 0 0 311.381 4.075 50 30 DIEARN CCOC(=O)c1cccc(NC=CC(=O)c2ccc(C)c(C)c2)c1 ZINC000044843998 563685395 /nfs/dbraw/zinc/68/53/95/563685395.db2.gz NLLJQQZGTQEXSW-ZHACJKMWSA-N 0 0 323.392 4.289 50 30 DIEARN C[C@H](c1ccccc1)n1cnnc1SCc1ccccc1C#N ZINC000048356066 563697690 /nfs/dbraw/zinc/69/76/90/563697690.db2.gz JUPFDVKEUWPESN-CQSZACIVSA-N 0 0 320.421 4.051 50 30 DIEARN Cn1c2ccccc2nc1SCc1ccc(C#N)cc1Cl ZINC000000302783 563704237 /nfs/dbraw/zinc/70/42/37/563704237.db2.gz LFTPDBVYGVQRJS-UHFFFAOYSA-N 0 0 313.813 4.391 50 30 DIEARN COc1ccc(C(=O)C=Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000012341039 563715896 /nfs/dbraw/zinc/71/58/96/563715896.db2.gz FDUQOMQXSPHWSX-YFHOEESVSA-N 0 0 319.360 4.154 50 30 DIEARN Cc1ccc(C(C)C)c(OCC#CCSc2ncccn2)c1 ZINC000002862850 563724089 /nfs/dbraw/zinc/72/40/89/563724089.db2.gz WEFYQARIIVDHJX-UHFFFAOYSA-N 0 0 312.438 4.083 50 30 DIEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C3CC3)sc2C1 ZINC000000998368 563786398 /nfs/dbraw/zinc/78/63/98/563786398.db2.gz FKQDCKAINXAKFU-NSHDSACASA-N 0 0 302.443 4.119 50 30 DIEARN N#Cc1c(N)nc(-c2ccccn2)cc1-c1c(F)cccc1Cl ZINC000034944216 563795466 /nfs/dbraw/zinc/79/54/66/563795466.db2.gz BEAQBFQAZXCVQN-UHFFFAOYSA-N 0 0 324.746 4.057 50 30 DIEARN O=C(C=CNc1ccc(Cl)cc1F)c1ccc2c(c1)OCO2 ZINC000044842687 563803768 /nfs/dbraw/zinc/80/37/68/563803768.db2.gz ZABNFGFUNJBNJH-AATRIKPKSA-N 0 0 319.719 4.016 50 30 DIEARN N#C[C@@H](c1ccsc1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385460 563814685 /nfs/dbraw/zinc/81/46/85/563814685.db2.gz GARJBAYFPJBDRD-VIFPVBQESA-N 0 0 302.708 4.471 50 30 DIEARN COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1 ZINC000001386158 563815196 /nfs/dbraw/zinc/81/51/96/563815196.db2.gz VSOGKIRODYFZLD-UHFFFAOYSA-N 0 0 310.300 4.310 50 30 DIEARN N#Cc1c2nc(-c3ccco3)nn2ccc1-c1ccc(Cl)cc1 ZINC000001396371 563815949 /nfs/dbraw/zinc/81/59/49/563815949.db2.gz XPDYCIHPVWERNJ-UHFFFAOYSA-N 0 0 320.739 4.181 50 30 DIEARN Cc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1 ZINC000001389881 563816144 /nfs/dbraw/zinc/81/61/44/563816144.db2.gz NHNICHVWJJKCEG-UHFFFAOYSA-N 0 0 302.333 4.379 50 30 aggregator DIEARN N#Cc1cc(-c2ccccc2)cn(Cc2cccc(Cl)c2)c1=O ZINC000001391920 563817401 /nfs/dbraw/zinc/81/74/01/563817401.db2.gz BDEHGBCOBYGNCX-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN N#Cc1c(=O)n(Cc2ccc(Cl)cc2)ccc1-c1ccccc1 ZINC000001401903 563818093 /nfs/dbraw/zinc/81/80/93/563818093.db2.gz XZNPMCHGEOIRLZ-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN O=C(/C=C/c1cnc(-c2ccccc2)nc1)c1cccc(F)c1 ZINC000053090977 563821163 /nfs/dbraw/zinc/82/11/63/563821163.db2.gz FRRCAYOONOVCAR-MDZDMXLPSA-N 0 0 304.324 4.179 50 30 DIEARN IC#Cc1ccc(-c2ccccc2)cc1 ZINC000098044479 563823848 /nfs/dbraw/zinc/82/38/48/563823848.db2.gz BXBJERLKQQVGPM-UHFFFAOYSA-N 0 0 304.130 4.098 50 30 DIEARN COc1ccc([C@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2F)cc1 ZINC000012760966 563825491 /nfs/dbraw/zinc/82/54/91/563825491.db2.gz NHPPSBGBJIELBJ-LJQANCHMSA-N 0 0 310.372 4.043 50 30 DIEARN CCCCCOc1cccc(/C=C2/N=C(OCC)SC2=O)c1 ZINC000085389239 563835107 /nfs/dbraw/zinc/83/51/07/563835107.db2.gz MYOJWPMXCQPJQQ-NTCAYCPXSA-N 0 0 319.426 4.262 50 30 DIEARN C=CCOc1ccccc1NC(=O)c1cccc(OC(C)C)c1 ZINC000010471488 563836323 /nfs/dbraw/zinc/83/63/23/563836323.db2.gz UQUJFEPVMVBORA-UHFFFAOYSA-N 0 0 311.381 4.291 50 30 DIEARN C=CCN(C(=O)c1ccccn1)c1nc(-c2ccccc2)cs1 ZINC000014723843 563839256 /nfs/dbraw/zinc/83/92/56/563839256.db2.gz QLEZJRPFWLZGMH-UHFFFAOYSA-N 0 0 321.405 4.038 50 30 DIEARN C=CCN(C(=O)c1ccccc1OC)c1nc2ccccc2s1 ZINC000014184431 563839493 /nfs/dbraw/zinc/83/94/93/563839493.db2.gz DGWGXFRMHXHNFS-UHFFFAOYSA-N 0 0 324.405 4.138 50 30 DIEARN C=C(CS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1 ZINC000015085323 563840127 /nfs/dbraw/zinc/84/01/27/563840127.db2.gz HEDNKBMWGMQWOF-UHFFFAOYSA-N 0 0 308.402 4.327 50 30 DIEARN C=C(C1CC1)N(C(=O)c1cccc(F)c1)c1ccccc1OC ZINC000000392702 563840559 /nfs/dbraw/zinc/84/05/59/563840559.db2.gz PKDKAEDGJZEFBA-UHFFFAOYSA-N 0 0 311.356 4.405 50 30 DIEARN C[C@H](NC(=O)N([C@@H](C)c1ccco1)C1CC1)c1cccc(C#N)c1 ZINC000086426037 563845456 /nfs/dbraw/zinc/84/54/56/563845456.db2.gz UVOSAJOELWWCEK-KBPBESRZSA-N 0 0 323.396 4.147 50 30 DIEARN C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@@]2(C)C3=C(CCC3=O)CC[C@@H]2C)C1 ZINC000071786325 563848452 /nfs/dbraw/zinc/84/84/52/563848452.db2.gz LBGBILARXRYRNJ-WLZDQVHRSA-N 0 0 318.457 4.426 50 30 DIEARN C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)C1 ZINC000071786324 563848749 /nfs/dbraw/zinc/84/87/49/563848749.db2.gz LBGBILARXRYRNJ-NESDPSEASA-N 0 0 318.457 4.426 50 30 DIEARN C/C(=C\CC[C@@H](C)CC=O)COCOCC[Si](C)(C)C ZINC000169832391 563849575 /nfs/dbraw/zinc/84/95/75/563849575.db2.gz ULGNUJFIGUQOAV-FUXXUDPSSA-N 0 0 300.515 4.267 50 30 DIEARN CCOc1cc2c(cc1/C=C/C(=O)c1cccc(O)c1)O[C@H](C)C2 ZINC000008322471 563864755 /nfs/dbraw/zinc/86/47/55/563864755.db2.gz JTIMGYNVMCKSTB-SBDDDAINSA-N 0 0 324.376 4.010 50 30 DIEARN N#Cc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 ZINC000006998311 563900949 /nfs/dbraw/zinc/90/09/49/563900949.db2.gz BGSJPGVSJJNIBE-UHFFFAOYSA-N 0 0 312.372 4.406 50 30 DIEARN N#C[C@@H](C(=O)Nc1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000089851277 563911773 /nfs/dbraw/zinc/91/17/73/563911773.db2.gz ZIKUZLKAXYUTHD-HNNXBMFYSA-N 0 0 319.389 4.056 50 30 DIEARN Cc1[nH]c2ccccc2c1C=NNC(=S)Nc1ccc(C)cc1 ZINC000252461477 563915341 /nfs/dbraw/zinc/91/53/41/563915341.db2.gz MSUCOQSYLBQWCR-UHFFFAOYSA-N 0 0 322.437 4.105 50 30 DIEARN C=CCn1c(S[C@H](C)CCC#N)nnc1-c1ccccc1C ZINC000252498943 563916308 /nfs/dbraw/zinc/91/63/08/563916308.db2.gz RRLLXJVVWPPHGV-CQSZACIVSA-N 0 0 312.442 4.224 50 30 DIEARN C=C(Br)CSc1nc(C)c(C)n1CCCC ZINC000170651828 563917010 /nfs/dbraw/zinc/91/70/10/563917010.db2.gz LGLUCPNYNFASFD-UHFFFAOYSA-N 0 0 303.269 4.301 50 30 DIEARN c1csc(CN=Nc2ncnc3sc4c(c32)CCCC4)c1 ZINC000252614467 563917838 /nfs/dbraw/zinc/91/78/38/563917838.db2.gz JJXQJLVNRQFYQY-UHFFFAOYSA-N 0 0 314.439 4.078 50 30 DIEARN Nc1c(Cl)cc(N=Cc2ccc([N+](=O)[O-])cc2)cc1Cl ZINC000252616106 563918063 /nfs/dbraw/zinc/91/80/63/563918063.db2.gz JXBXPZPTMDFZKW-UHFFFAOYSA-N 0 0 310.140 4.234 50 30 DIEARN C[C@H](NC(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1ccc(C#N)cc1 ZINC000241515504 563919175 /nfs/dbraw/zinc/91/91/75/563919175.db2.gz OFWJJZULRPBCAP-TUKIKUTGSA-N 0 0 324.346 4.104 50 30 DIEARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=Cc1ccccc1 ZINC000252627056 563919527 /nfs/dbraw/zinc/91/95/27/563919527.db2.gz RKZOFWWAIRGYOM-UHFFFAOYSA-N 0 0 320.352 4.148 50 30 DIEARN CC(=NOC(=O)c1ccccc1Br)c1cccs1 ZINC000252638132 563920298 /nfs/dbraw/zinc/92/02/98/563920298.db2.gz XZOZQUMTEUZZFY-UHFFFAOYSA-N 0 0 324.199 4.092 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000036371989 563923855 /nfs/dbraw/zinc/92/38/55/563923855.db2.gz VFHDKUZLECTSQR-IZDNXZLZSA-N 0 0 318.501 4.307 50 30 DIEARN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]43)[C@H]1CC[C@@]21CCO1 ZINC000253498682 563926402 /nfs/dbraw/zinc/92/64/02/563926402.db2.gz KIQVNALXPHVLAB-UXXOSCIKSA-N 0 0 300.442 4.287 50 30 biogenic DIEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1 ZINC000000045022 563926461 /nfs/dbraw/zinc/92/64/61/563926461.db2.gz LOLXDHVQJBBYPP-UHFFFAOYSA-N 0 0 318.424 4.220 50 30 DIEARN N#Cc1ccc(-c2cccs2)nc1SCc1ccccn1 ZINC000000053081 563926472 /nfs/dbraw/zinc/92/64/72/563926472.db2.gz HUEODBMIXNZYTB-UHFFFAOYSA-N 0 0 309.419 4.369 50 30 DIEARN N#Cc1c(Cl)cccc1Oc1ccc(-c2ccnc(N)n2)cc1 ZINC000000142747 563926558 /nfs/dbraw/zinc/92/65/58/563926558.db2.gz RAKXIQYAMQHBCI-UHFFFAOYSA-N 0 0 322.755 4.043 50 30 DIEARN Cc1cc(C)c(C#N)c(Oc2ccccc2Br)n1 ZINC000000467577 563926888 /nfs/dbraw/zinc/92/68/88/563926888.db2.gz PKTBVJXKSHUTCX-UHFFFAOYSA-N 0 0 303.159 4.125 50 30 DIEARN N#Cc1c[nH]c(C(=O)N2CC3(CCCCC3)[C@H]2c2ccccc2)c1 ZINC000583916496 563927137 /nfs/dbraw/zinc/92/71/37/563927137.db2.gz DZUYORKWIDWJAM-GOSISDBHSA-N 0 0 319.408 4.034 50 30 DIEARN N#Cc1cccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1 ZINC000077455893 563927652 /nfs/dbraw/zinc/92/76/52/563927652.db2.gz QOKVNZCNSTUPHL-GOSISDBHSA-N 0 0 308.356 4.065 50 30 DIEARN Cc1cc(-c2cc(-c3cccc(O)c3)c(C#N)c(N)n2)c(C)s1 ZINC000067868008 563928383 /nfs/dbraw/zinc/92/83/83/563928383.db2.gz LENRWKDJKGWGLM-UHFFFAOYSA-N 0 0 321.405 4.253 50 30 DIEARN N#Cc1sc2nc(C(F)F)cc(-c3ccccc3)c2c1N ZINC000012395755 563928554 /nfs/dbraw/zinc/92/85/54/563928554.db2.gz KGJYJBKXIVMWRU-UHFFFAOYSA-N 0 0 301.321 4.355 50 30 DIEARN C/C(=N\OCCOc1ccccc1)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000012350912 563928653 /nfs/dbraw/zinc/92/86/53/563928653.db2.gz HPJNVMVOTIKLBE-FGCHFJFUSA-N 0 0 313.372 4.401 50 30 DIEARN N#Cc1ccccc1C(=O)CCc1ccc(Br)cc1 ZINC000002516751 563929636 /nfs/dbraw/zinc/92/96/36/563929636.db2.gz GJUQQBXKTKXKHS-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN COc1ccc(C(=O)/C=C/c2sc(Cl)nc2Cl)cc1 ZINC000080325328 563931193 /nfs/dbraw/zinc/93/11/93/563931193.db2.gz ZXNZMCPVSJMQPQ-VOTSOKGWSA-N 0 0 314.193 4.355 50 30 DIEARN C=CCOc1ccc2occ(C(=O)c3ccc(OC)cc3)c2c1 ZINC000096101421 563935306 /nfs/dbraw/zinc/93/53/06/563935306.db2.gz NVSJSSOLTKDSHE-UHFFFAOYSA-N 0 0 308.333 4.237 50 30 DIEARN CCCn1c(C)cc(/C=C\C(=O)O[C@@H](CC#N)C(C)C)c1C ZINC000096035379 563935343 /nfs/dbraw/zinc/93/53/43/563935343.db2.gz VIXMTCQXIKFXID-QWPQOLDESA-N 0 0 302.418 4.010 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C\c1ccsc1 ZINC000096133965 563935708 /nfs/dbraw/zinc/93/57/08/563935708.db2.gz FDSKXONNLAOGFK-HJWRWDBZSA-N 0 0 308.406 4.447 50 30 DIEARN Cc1n[nH]c(C)c1/C=C\C(=O)c1ccc(N2CCCCCC2)cc1 ZINC000096166229 563935748 /nfs/dbraw/zinc/93/57/48/563935748.db2.gz ADYPNDYGQGPRHT-QXMHVHEDSA-N 0 0 323.440 4.303 50 30 DIEARN N#C[C@@H]1CCC[C@H](Nc2ccccc2OCc2cscn2)C1 ZINC000225577085 563938038 /nfs/dbraw/zinc/93/80/38/563938038.db2.gz PPXINNCFLHJRBP-KGLIPLIRSA-N 0 0 313.426 4.216 50 30 DIEARN Cc1ccc(-c2cc(C(=O)OCC#N)c3ccccc3n2)c(C)c1 ZINC000002662202 563940213 /nfs/dbraw/zinc/94/02/13/563940213.db2.gz UYRKUCODKHGGKA-UHFFFAOYSA-N 0 0 316.360 4.199 50 30 DIEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1 ZINC000028743368 563940537 /nfs/dbraw/zinc/94/05/37/563940537.db2.gz GTZXMGAECWVDAY-JTQLQIEISA-N 0 0 319.191 4.356 50 30 DIEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)OC)sc2C1 ZINC000002771531 563940734 /nfs/dbraw/zinc/94/07/34/563940734.db2.gz IJNCHJFTPLPKRG-JTQLQIEISA-N 0 0 306.431 4.339 50 30 DIEARN N#CCOc1ccccc1/C=N/c1sc2c(c1C#N)CCCC2 ZINC000002899511 563941007 /nfs/dbraw/zinc/94/10/07/563941007.db2.gz HUKRUNJCEPJLAH-CIAFOILYSA-N 0 0 321.405 4.152 50 30 DIEARN C[C@@H](NC(=O)c1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1 ZINC000029239830 563941225 /nfs/dbraw/zinc/94/12/25/563941225.db2.gz ONWOSPKVZHCJMI-LLVKDONJSA-N 0 0 318.298 4.068 50 30 DIEARN C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(C(F)(F)F)cc1 ZINC000029245504 563941286 /nfs/dbraw/zinc/94/12/86/563941286.db2.gz FDBHZYFNPDLKNG-NSHDSACASA-N 0 0 318.298 4.068 50 30 DIEARN CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 ZINC000003273730 563943543 /nfs/dbraw/zinc/94/35/43/563943543.db2.gz SPKIWXMFZZHSIA-UHFFFAOYSA-N 0 0 317.392 4.446 50 30 DIEARN N#Cc1cccc(C(=O)N[C@@H](c2cccs2)C2CCCC2)c1 ZINC000031805622 563944778 /nfs/dbraw/zinc/94/47/78/563944778.db2.gz VUVZZRXIDMHNLS-QGZVFWFLSA-N 0 0 310.422 4.281 50 30 DIEARN N#Cc1ccsc1NC(=O)CCc1ccc(-c2ccccc2)o1 ZINC000007989665 563946178 /nfs/dbraw/zinc/94/61/78/563946178.db2.gz UAJMGYGBKLVYII-UHFFFAOYSA-N 0 0 322.389 4.451 50 30 DIEARN Cc1c(C#N)sc2c1c(N1CCCC1)nnc2-c1ccccc1 ZINC000008782844 563951031 /nfs/dbraw/zinc/95/10/31/563951031.db2.gz CDCZUHNGIJSGIX-UHFFFAOYSA-N 0 0 320.421 4.139 50 30 DIEARN Cc1ccc(/C=C2\Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc1 ZINC000009420145 563956002 /nfs/dbraw/zinc/95/60/02/563956002.db2.gz IKBGVVYKZPHZCF-ZDLGFXPLSA-N 0 0 322.360 4.173 50 30 biogenic DIEARN N#Cc1c(N)nc(-c2ccco2)cc1-c1ccnc2ccccc21 ZINC000071615074 563958306 /nfs/dbraw/zinc/95/83/06/563958306.db2.gz ABQVOCXOKIPEGG-UHFFFAOYSA-N 0 0 312.332 4.011 50 30 DIEARN Cc1sc(N=NCc2ccccc2O)nc1-c1ccccc1 ZINC000005610747 563960290 /nfs/dbraw/zinc/96/02/90/563960290.db2.gz KVSZWJBRBQPXCO-WOJGMQOQSA-N 0 0 309.394 4.270 50 30 DIEARN Clc1ccccc1CN=Nc1nnc(Cl)c2ccccc21 ZINC000001305861 563960462 /nfs/dbraw/zinc/96/04/62/563960462.db2.gz WOCDFSWVKFIWSE-GIJQJNRQSA-N 0 0 317.179 4.383 50 30 DIEARN Cc1c2ccc(C)cc2oc1C(=O)Nc1cccc(F)c1C#N ZINC000526052283 568419671 /nfs/dbraw/zinc/41/96/71/568419671.db2.gz PYHPESWSHLQKMR-UHFFFAOYSA-N 0 0 308.312 4.313 50 30 DIEARN CCc1nc(C#N)c(NCc2ccc(-c3ccc(F)cc3)o2)o1 ZINC000526052177 568419680 /nfs/dbraw/zinc/41/96/80/568419680.db2.gz BNIVZTQIRYIKAN-UHFFFAOYSA-N 0 0 311.316 4.120 50 30 DIEARN C=CCNC(=O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CC ZINC000002173873 568421022 /nfs/dbraw/zinc/42/10/22/568421022.db2.gz WIVHZNLBKHXJDX-WCXDSKIZSA-N 0 0 317.432 4.222 50 30 DIEARN C=CCNC(=O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CC ZINC000002173874 568421027 /nfs/dbraw/zinc/42/10/27/568421027.db2.gz WIVHZNLBKHXJDX-XJPVNGNMSA-N 0 0 317.432 4.222 50 30 DIEARN COc1ccc(C=Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 ZINC000252643842 568421169 /nfs/dbraw/zinc/42/11/69/568421169.db2.gz ZXSGIUQRFZUYPN-UHFFFAOYSA-N 0 0 322.408 4.072 50 30 DIEARN N#Cc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000000398015 568421765 /nfs/dbraw/zinc/42/17/65/568421765.db2.gz QEWSVWTVNSZJCB-UHFFFAOYSA-N 0 0 307.136 4.476 50 30 DIEARN CC(=O)Nc1ccc(/C=C2/C(=O)c3c(c(C)ccc3O)[C@@H]2C)cc1 ZINC000014182606 1041570548 /nfs/dbraw/zinc/57/05/48/1041570548.db2.gz ITBGHKAEYOVTOW-HMHNVIDESA-N 0 0 321.376 4.042 50 30 DIEARN Cc1noc(C)c1C(C)(C)NC(=O)c1csc(C(C)(C)C)n1 ZINC000330678625 1041748702 /nfs/dbraw/zinc/74/87/02/1041748702.db2.gz WSCCHSRNILADLZ-UHFFFAOYSA-N 0 0 321.446 4.285 50 30 DIEARN C[C@@H](NC(=O)c1csc(C(C)(C)C)n1)c1cncc(F)c1 ZINC000330844317 1041750603 /nfs/dbraw/zinc/75/06/03/1041750603.db2.gz XOMZZKJKLPBAMG-SECBINFHSA-N 0 0 307.394 4.041 50 30 DIEARN C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1ccc(F)cc1 ZINC000048363908 1041993970 /nfs/dbraw/zinc/99/39/70/1041993970.db2.gz SIYOISSLZKZNOL-UHFFFAOYSA-N 0 0 314.360 4.054 50 30 DIEARN N#Cc1ccccc1N(C(=O)c1ccc(Cl)o1)C1CCC1 ZINC000585126132 1042241962 /nfs/dbraw/zinc/24/19/62/1042241962.db2.gz PSUSNKOSLUDSII-UHFFFAOYSA-N 0 0 300.745 4.004 50 30 DIEARN C=CCn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O ZINC000000936997 1042467782 /nfs/dbraw/zinc/46/77/82/1042467782.db2.gz KGRVGNXOJWLQOO-UHFFFAOYSA-N 0 0 318.401 4.464 50 30 DIEARN Cc1cc(C)c(C#N)c(SCC(=O)c2cccc(Cl)c2)n1 ZINC000001476124 1043820810 /nfs/dbraw/zinc/82/08/10/1043820810.db2.gz BHETZACJSDUSGD-UHFFFAOYSA-N 0 0 316.813 4.199 50 30 DIEARN CC[C@@H](Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N ZINC000000368571 1044334187 /nfs/dbraw/zinc/33/41/87/1044334187.db2.gz ROSPOSVATMJOGV-OAHLLOKOSA-N 0 0 314.410 4.033 50 30 DIEARN O=C(C(Cl)=CNc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000003184576 1044644816 /nfs/dbraw/zinc/64/48/16/1044644816.db2.gz JTJDRLNYUVNZHJ-YVMONPNESA-N 0 0 317.616 4.329 50 30 DIEARN CC(=O)Nc1cccc(C(=O)/C=C/c2cc(C)c(C)cc2C)c1 ZINC000007744293 1044677240 /nfs/dbraw/zinc/67/72/40/1044677240.db2.gz IECJMBMEZYJBSW-CMDGGOBGSA-N 0 0 307.393 4.466 50 30 DIEARN COc1ccc(F)cc1C(=O)/C=C/c1ccc(SC)cc1 ZINC000012755989 1045102434 /nfs/dbraw/zinc/10/24/34/1045102434.db2.gz IBLJXTIRNLXMHZ-WEVVVXLNSA-N 0 0 302.370 4.452 50 30 DIEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccccc1)O[C@H](C)C2 ZINC000012799824 1045108920 /nfs/dbraw/zinc/10/89/20/1045108920.db2.gz YGZQBKMEDZBZTP-ATWMFIQVSA-N 0 0 308.377 4.305 50 30 DIEARN CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccccc1C#N ZINC000012987070 1045129066 /nfs/dbraw/zinc/12/90/66/1045129066.db2.gz CQEAIPWGOHUEFR-OZSKJFCKSA-N 0 0 322.433 4.169 50 30 DIEARN CC(=O)Nc1ccc(/C=C\C(=O)c2ccc(F)cc2Cl)cc1 ZINC000078557928 1045737190 /nfs/dbraw/zinc/73/71/90/1045737190.db2.gz KOUPDPVOBADRGP-WTKPLQERSA-N 0 0 317.747 4.334 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OC(C)C ZINC000012774106 1046226959 /nfs/dbraw/zinc/22/69/59/1046226959.db2.gz JGDICDZAZGVWDC-UXBLZVDNSA-N 0 0 321.376 4.250 50 30 DIEARN CCc1cnccc1C(=O)/C=C/c1ccc(Br)cc1 ZINC000089289681 1046265854 /nfs/dbraw/zinc/26/58/54/1046265854.db2.gz JQSOCWQFZUIJJM-VMPITWQZSA-N 0 0 316.198 4.303 50 30 DIEARN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC/C1=C/c1ccc(O)cc1 ZINC000096973203 1047006194 /nfs/dbraw/zinc/00/61/94/1047006194.db2.gz QQLPGJCBCPLXDC-MBKDJOQRSA-N 0 0 321.332 4.130 50 30 DIEARN N#Cc1ccc(C(=O)/C=C\c2ccc(N3CCCCC3)cc2)cc1 ZINC000097992973 1047115171 /nfs/dbraw/zinc/11/51/71/1047115171.db2.gz DROYTWBTWWEQLE-JYRVWZFOSA-N 0 0 316.404 4.445 50 30 DIEARN CCOc1cc2c(cc1/C=C\C(=O)c1cccc(O)c1)O[C@@H](C)C2 ZINC000097993495 1047115484 /nfs/dbraw/zinc/11/54/84/1047115484.db2.gz JTIMGYNVMCKSTB-WSROAFLRSA-N 0 0 324.376 4.010 50 30 DIEARN Cc1ccc(C)c(/C=C\C(=O)c2cccc(N3CCOCC3)c2)c1 ZINC000098002285 1047116327 /nfs/dbraw/zinc/11/63/27/1047116327.db2.gz QXPYPZIJTMLVIA-HJWRWDBZSA-N 0 0 321.420 4.036 50 30 DIEARN Cn1ncc2c1CC/C(=C/c1cccc(-c3ccccc3)c1)C2=O ZINC000098055006 1047125035 /nfs/dbraw/zinc/12/50/35/1047125035.db2.gz SHKCYSGUCGUIOM-AQTBWJFISA-N 0 0 314.388 4.300 50 30 DIEARN COc1ccc(CN=Nc2nc(-c3cccs3)cs2)cc1 ZINC000254302599 1047184398 /nfs/dbraw/zinc/18/43/98/1047184398.db2.gz KQLSUDYVBXAXFZ-UHFFFAOYSA-N 0 0 315.423 4.326 50 30 DIEARN CC1=CC(=NN=C(C(=O)c2ccccc2)c2ccccc2)CC1 ZINC000254383582 1047200648 /nfs/dbraw/zinc/20/06/48/1047200648.db2.gz BZGGEHSRSSGYTJ-UHFFFAOYSA-N 0 0 302.377 4.455 50 30 DIEARN N#Cc1ccc(CON=Cc2ccccc2C(F)(F)F)c(F)c1 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Cc1ccc(C)c(NC(=S)NNc2ccc(F)cc2F)c1 ZINC000006566662 1047528035 /nfs/dbraw/zinc/52/80/35/1047528035.db2.gz BLOFRAZGMUZIPH-UHFFFAOYSA-N 0 0 307.369 4.306 50 30 DIEARN COc1cccc(C(=O)/C=C/c2ccccc2OC(F)F)c1 ZINC000009585257 1052446792 /nfs/dbraw/zinc/44/67/92/1052446792.db2.gz PAALEZUBAFNYKW-MDZDMXLPSA-N 0 0 304.292 4.193 50 30 DIEARN CC(=O)Nc1ccc(/C=C\C(=O)c2cc3ccccc3o2)cc1 ZINC000033600452 1052820330 /nfs/dbraw/zinc/82/03/30/1052820330.db2.gz SFTDZCBSWPOSEF-FLIBITNWSA-N 0 0 305.333 4.287 50 30 DIEARN Cc1ccccc1N=C1c2cccnc2-c2ccc([N+](=O)[O-])cc21 ZINC000252679318 1054680636 /nfs/dbraw/zinc/68/06/36/1054680636.db2.gz KSRSQUGYFRNPTK-UHFFFAOYSA-N 0 0 315.332 4.448 50 30 DIEARN Cc1cc(N(C)c2ccccc2)n2c3ccccc3nc2c1C#N ZINC000000344303 1056338996 /nfs/dbraw/zinc/33/89/96/1056338996.db2.gz UFUNMVXSANVQQX-UHFFFAOYSA-N 0 0 312.376 4.436 50 30 DIEARN CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccccc1C#N ZINC000000359081 1056342151 /nfs/dbraw/zinc/34/21/51/1056342151.db2.gz ZBZKITYXGXNABO-CQSZACIVSA-N 0 0 308.381 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O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1 ZINC000003900558 181054890 /nfs/dbraw/zinc/05/48/90/181054890.db2.gz BAVRWDCSJSFVNJ-LDADJPATSA-N 0 0 307.309 4.301 50 30 DIEARN COC(=O)c1sccc1N=NC(C)c1ccc(Cl)s1 ZINC000003909112 181056363 /nfs/dbraw/zinc/05/63/63/181056363.db2.gz ZKTKNBKMIZQZEU-AUWJEWJLSA-N 0 0 314.819 4.086 50 30 DIEARN COc1ccc(C(=O)/C=C/c2c[nH]c3ccc(OC)cc23)cc1 ZINC000004038973 181065865 /nfs/dbraw/zinc/06/58/65/181065865.db2.gz LNQJNYWOIYHUQL-BJMVGYQFSA-N 0 0 307.349 4.081 50 30 biogenic DIEARN COC(=O)c1sccc1N=NCc1ccc(C(C)(C)C)cc1 ZINC000003909566 181057534 /nfs/dbraw/zinc/05/75/34/181057534.db2.gz RVFKIIWXGPDMEY-WOJGMQOQSA-N 0 0 316.426 4.278 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(SC)cc2)c(OC)c1 ZINC000003997906 181060738 /nfs/dbraw/zinc/06/07/38/181060738.db2.gz FIYODBWCMSRBTJ-IZZDOVSWSA-N 0 0 314.406 4.322 50 30 DIEARN COc1cccc(C(=O)/C=C/c2ccc(OC)c(Cl)c2)c1 ZINC000004089518 181071915 /nfs/dbraw/zinc/07/19/15/181071915.db2.gz CEVANPFFJAPREM-SOFGYWHQSA-N 0 0 302.757 4.253 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N#Cc1ccccc1OCc1ncc(-c2ccc(Cl)cc2)o1 ZINC000006879128 181399895 /nfs/dbraw/zinc/39/98/95/181399895.db2.gz BVJSLWGJSYKQFH-UHFFFAOYSA-N 0 0 310.740 4.446 50 30 DIEARN Cc1ccc(CCC(C#N)(c2ccccc2)c2ccccc2)nn1 ZINC000091410144 193052060 /nfs/dbraw/zinc/05/20/60/193052060.db2.gz UNKDDWKKIAABSL-UHFFFAOYSA-N 0 0 313.404 4.228 50 30 DIEARN COc1ccc2cc(/C=C\C(=O)c3cnccc3C)ccc2c1 ZINC000222126669 201602950 /nfs/dbraw/zinc/60/29/50/201602950.db2.gz PDBJYRXPYCINJW-YWEYNIOJSA-N 0 0 303.361 4.448 50 30 DIEARN CCc1ccc([C@H](NC(=O)c2cccc(C#N)c2)C(C)C)cc1 ZINC000007060959 181436236 /nfs/dbraw/zinc/43/62/36/181436236.db2.gz YRGBFVJBABPPLR-LJQANCHMSA-N 0 0 306.409 4.248 50 30 DIEARN Cc1ccc(-c2cnc(SCC#N)n2-c2ccccc2)cc1 ZINC000007128261 181440732 /nfs/dbraw/zinc/44/07/32/181440732.db2.gz JOJRBAGFSLGNNX-UHFFFAOYSA-N 0 0 305.406 4.463 50 30 DIEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000007669694 181484784 /nfs/dbraw/zinc/48/47/84/181484784.db2.gz CZZBYODBSJIYDX-AWEZNQCLSA-N 0 0 322.408 4.262 50 30 DIEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3C)o1 ZINC000095117743 193424214 /nfs/dbraw/zinc/42/42/14/193424214.db2.gz RWSPROWIPNJILK-STQMWFEESA-N 0 0 308.381 4.215 50 30 DIEARN CC1CCN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)CC1 ZINC000096346244 193614806 /nfs/dbraw/zinc/61/48/06/193614806.db2.gz KWLCUEJHYHXIRX-CVEARBPZSA-N 0 0 307.397 4.054 50 30 DIEARN CC1CCN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)CC1 ZINC000096346246 193615212 /nfs/dbraw/zinc/61/52/12/193615212.db2.gz KWLCUEJHYHXIRX-JKSUJKDBSA-N 0 0 307.397 4.054 50 30 DIEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)c1 ZINC000008494503 181559652 /nfs/dbraw/zinc/55/96/52/181559652.db2.gz GORLJXMEHROURM-MDZDMXLPSA-N 0 0 323.396 4.106 50 30 DIEARN CCn1cc(/C=C2/Oc3cc(OC)ccc3C2=O)c2ccccc21 ZINC000008765424 181584481 /nfs/dbraw/zinc/58/44/81/181584481.db2.gz PSEYNVLPRGEIFM-VXLYETTFSA-N 0 0 319.360 4.286 50 30 biogenic DIEARN Cc1sc(N=NCc2ccc(C#N)cc2)nc1-c1ccccc1 ZINC000009668258 181633578 /nfs/dbraw/zinc/63/35/78/181633578.db2.gz 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Cc1cccc(-c2nnc([C@H](C)Oc3ccccc3C#N)o2)c1 ZINC000017529275 182084847 /nfs/dbraw/zinc/08/48/47/182084847.db2.gz AWPMXQTUCFTWRA-ZDUSSCGKSA-N 0 0 305.337 4.057 50 30 DIEARN CCOc1ccc2ncc(C#N)c(Nc3ccc(OC)cc3)c2c1 ZINC000017315670 182082787 /nfs/dbraw/zinc/08/27/87/182082787.db2.gz MRODOCLAQWLNGQ-UHFFFAOYSA-N 0 0 319.364 4.257 50 30 DIEARN Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)c(C)c1 ZINC000019818286 182153691 /nfs/dbraw/zinc/15/36/91/182153691.db2.gz SAPOFLJVQSZZKB-UHFFFAOYSA-N 0 0 305.425 4.478 50 30 DIEARN Cc1cc(Br)ccc1NCc1ccc(C#N)cc1 ZINC000019905617 182163328 /nfs/dbraw/zinc/16/33/28/182163328.db2.gz CDYJFXCUJFHHPV-UHFFFAOYSA-N 0 0 301.187 4.241 50 30 DIEARN COc1cccc(/C=C/c2ccc3ccccc3n2)c1OCC#N ZINC000019871600 182158851 /nfs/dbraw/zinc/15/88/51/182158851.db2.gz LWPTVOKQQCVSRT-ZRDIBKRKSA-N 0 0 316.360 4.316 50 30 DIEARN Cc1ccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)c(C)c1 ZINC000020227612 182199222 /nfs/dbraw/zinc/19/92/22/182199222.db2.gz WMWRRXITUYHYFV-FWPHUCDGSA-N 0 0 324.405 4.344 50 30 DIEARN N#Cc1sc2nc(C(F)(F)F)cc(-c3ccco3)c2c1N ZINC000020328929 182208462 /nfs/dbraw/zinc/20/84/62/182208462.db2.gz LXWVFMKTHUIPBW-UHFFFAOYSA-N 0 0 309.272 4.029 50 30 DIEARN CCCCNc1nc(-c2ccccc2)c(C(=O)OCC)cc1C#N ZINC000020365470 182211770 /nfs/dbraw/zinc/21/17/70/182211770.db2.gz SPSQLXDQAPAEAE-UHFFFAOYSA-N 0 0 323.396 4.009 50 30 DIEARN CCc1oc2c(cccc2NC(=O)N2CCC[C@@H](C#N)C2)c1C ZINC000097713691 193749656 /nfs/dbraw/zinc/74/96/56/193749656.db2.gz MIZJYSKPUOMAFR-ZDUSSCGKSA-N 0 0 311.385 4.071 50 30 DIEARN CC(C)Cc1nc(NCc2cccnc2)c(C#N)c2c1CCCC2 ZINC000020573657 182233860 /nfs/dbraw/zinc/23/38/60/182233860.db2.gz UAMATQSKIXXRNM-UHFFFAOYSA-N 0 0 320.440 4.038 50 30 DIEARN CCOC(=O)c1cnc(Nc2cccc(C#N)c2)c2ccccc12 ZINC000021103375 182265164 /nfs/dbraw/zinc/26/51/64/182265164.db2.gz CLHOQWWNMJZDSI-UHFFFAOYSA-N 0 0 317.348 4.027 50 30 DIEARN CC(C)(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1 ZINC000022001144 182302771 /nfs/dbraw/zinc/30/27/71/182302771.db2.gz ZXZYRZAWBXUYSH-UHFFFAOYSA-N 0 0 311.454 4.440 50 30 aggregator DIEARN CCc1ccc2ncc(C#N)c(Nc3ccc(OC)cc3)c2c1 ZINC000023119227 182348095 /nfs/dbraw/zinc/34/80/95/182348095.db2.gz BNGIJJCMBUQLQT-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN Cc1nc(-c2ccccc2)ccc1C(=O)Nc1sccc1C#N ZINC000024466861 182381107 /nfs/dbraw/zinc/38/11/07/182381107.db2.gz PANKZGZGRNKTAZ-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN C=CCSc1nnc(C)c(C=CNc2ccc(Cl)cc2)n1 ZINC000100104759 193794479 /nfs/dbraw/zinc/79/44/79/193794479.db2.gz XPIJVHKDHPOMEO-CMDGGOBGSA-N 0 0 318.833 4.194 50 30 DIEARN O=C(C(=NNc1ccccc1)c1ccccc1)c1ccccc1 ZINC000100472266 193800101 /nfs/dbraw/zinc/80/01/01/193800101.db2.gz FUDFOMIUCNYRPS-QOCHGBHMSA-N 0 0 300.361 4.386 50 30 DIEARN COc1ccc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc1 ZINC000039962540 183025442 /nfs/dbraw/zinc/02/54/42/183025442.db2.gz TYOIURGWQCLWEW-NYWYOEKOSA-N 0 0 312.287 4.206 50 30 DIEARN CCN(C(=O)NCc1ccc(C)cc1)[C@@H](C)c1ccc(C#N)cc1 ZINC000040151627 183039797 /nfs/dbraw/zinc/03/97/97/183039797.db2.gz FMBRTEMRIOUIIP-INIZCTEOSA-N 0 0 321.424 4.159 50 30 DIEARN C[C@@H]1CCCCCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000043761585 183384962 /nfs/dbraw/zinc/38/49/62/183384962.db2.gz XZLKSMQIQGGRKJ-VSORXJBLSA-N 0 0 320.349 4.261 50 30 DIEARN COc1ccc(/N=C/c2cc(Br)ccc2O)cc1F ZINC000044011484 183392474 /nfs/dbraw/zinc/39/24/74/183392474.db2.gz MCIDZPFBPCTTND-CAOOACKPSA-N 0 0 324.149 4.053 50 30 DIEARN C=CCOc1ccccc1C(=O)Nc1ccc2ccccc2n1 ZINC000045053909 183478149 /nfs/dbraw/zinc/47/81/49/183478149.db2.gz DWARMXABYLTUBU-UHFFFAOYSA-N 0 0 304.349 4.052 50 30 DIEARN CC(=O)Nc1ccc(SCc2cn3ccccc3c2C#N)cc1 ZINC000054446983 183940271 /nfs/dbraw/zinc/94/02/71/183940271.db2.gz CHYJQUCRDVHDLS-UHFFFAOYSA-N 0 0 321.405 4.062 50 30 DIEARN Cc1cccc(C/N=C/c2cc(Br)ccc2O)c1 ZINC000057411998 184037718 /nfs/dbraw/zinc/03/77/18/184037718.db2.gz PLUIXUXTZLANQI-LICLKQGHSA-N 0 0 304.187 4.082 50 30 DIEARN CCOc1ccc([C@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 ZINC000057525140 184041550 /nfs/dbraw/zinc/04/15/50/184041550.db2.gz QBKQKTVYCIRPFP-HXUWFJFHSA-N 0 0 324.399 4.433 50 30 DIEARN C[C@H](SCC(=O)Nc1sccc1C#N)c1ccccc1F ZINC000058277727 184098577 /nfs/dbraw/zinc/09/85/77/184098577.db2.gz LSBHBMQNRZTXMA-JTQLQIEISA-N 0 0 320.414 4.192 50 30 DIEARN O=C1c2ccc(O)cc2CC/C1=C\c1csc(-c2ccco2)n1 ZINC000060364417 184147119 /nfs/dbraw/zinc/14/71/19/184147119.db2.gz UQHPOZXHVMJARS-XYOKQWHBSA-N 0 0 323.373 4.321 50 30 DIEARN CCOc1ccc2ncc(C#N)c(NCc3ccc(C)cc3)c2c1 ZINC000064438775 184296920 /nfs/dbraw/zinc/29/69/20/184296920.db2.gz FSNYGUCLSFSRTC-UHFFFAOYSA-N 0 0 317.392 4.426 50 30 DIEARN CCOc1ccc(Nc2c(C#N)cnc3c(F)cccc32)cc1 ZINC000064438809 184297263 /nfs/dbraw/zinc/29/72/63/184297263.db2.gz ODRLWHRQZIHKBF-UHFFFAOYSA-N 0 0 307.328 4.388 50 30 DIEARN CCCCCCCCOC(=O)c1ccc(C2OCCO2)s1 ZINC000100592194 256564270 /nfs/dbraw/zinc/56/42/70/256564270.db2.gz ZIYPJYPTZPMIRG-UHFFFAOYSA-N 0 0 312.431 4.311 50 30 DIEARN Cc1ccc([C@H]2SC(=O)N=C3c4ccccc4C(=O)C32)cc1 ZINC000100620191 256564333 /nfs/dbraw/zinc/56/43/33/256564333.db2.gz XQJCCIPREQEDJF-QGZVFWFLSA-N 0 0 307.374 4.100 50 30 DIEARN CCCCC(=O)C1=C(Nc2ccc(N)cc2)CC(C)(C)CC1=O ZINC000101888393 256570907 /nfs/dbraw/zinc/57/09/07/256570907.db2.gz MLOMVWWYEYDURQ-UHFFFAOYSA-N 0 0 314.429 4.083 50 30 DIEARN CCc1ccc(C=NN2C(=S)N=NC2C2CCCCC2)cc1 ZINC000244796006 256605678 /nfs/dbraw/zinc/60/56/78/256605678.db2.gz RRCXQACXKILERL-UHFFFAOYSA-N 0 0 314.458 4.059 50 30 DIEARN CC(=O)Nc1ccc(/N=C/c2cccc(Br)c2)cc1 ZINC000100070237 257272428 /nfs/dbraw/zinc/27/24/28/257272428.db2.gz KTAUQDGNTZZKCM-LICLKQGHSA-N 0 0 317.186 4.158 50 30 DIEARN COc1cccc(Sc2oc(-c3ccccc3)nc2C#N)c1 ZINC000334162845 257262389 /nfs/dbraw/zinc/26/23/89/257262389.db2.gz SIVMELOCECZZEQ-UHFFFAOYSA-N 0 0 308.362 4.373 50 30 DIEARN C=CCNC(=O)c1ccccc1-c1ncc(-c2ccccc2F)o1 ZINC000012913530 257262489 /nfs/dbraw/zinc/26/24/89/257262489.db2.gz NJVFFZGHQLOWHD-UHFFFAOYSA-N 0 0 322.339 4.064 50 30 DIEARN CNC(=O)Cc1nc(C23CC4CC(CC(C4)C2)C3)c(C)s1 ZINC000328593691 257264912 /nfs/dbraw/zinc/26/49/12/257264912.db2.gz ZBENBXGGYBHPFO-UHFFFAOYSA-N 0 0 304.459 4.048 50 30 DIEARN CC(C)(c1ccccc1)C1(NC(=O)[C@@H]2CCCCC(=O)N2)CC1 ZINC000328597454 257265206 /nfs/dbraw/zinc/26/52/06/257265206.db2.gz HMGDBPLFNKCQLC-HNNXBMFYSA-N 0 0 314.429 4.352 50 30 DIEARN CC(C)c1c(Cl)ncnc1NNC(=O)[C@@H]1CCC[C@@H](C)C1 ZINC000328598700 257265253 /nfs/dbraw/zinc/26/52/53/257265253.db2.gz NQHIKBQKBXTDOV-GHMZBOCLSA-N 0 0 310.829 4.363 50 30 DIEARN C=CC(=O)NCCCC(=O)N[C@H](C)c1ccc(OCC)cc1 ZINC000328599919 257265424 /nfs/dbraw/zinc/26/54/24/257265424.db2.gz UKSYKBQOMCDGIN-CYBMUJFWSA-N 0 0 304.390 4.026 50 30 DIEARN C[C@H](NC(=O)Cc1cnccn1)c1ccc(-c2ccccc2)cc1 ZINC000328590157 257265621 /nfs/dbraw/zinc/26/56/21/257265621.db2.gz XXURDMIVAQZKMV-HNNXBMFYSA-N 0 0 317.392 4.404 50 30 DIEARN C[C@@H](NC(=O)Cc1cnccn1)c1ccc(-c2ccccc2)cc1 ZINC000328590158 257266012 /nfs/dbraw/zinc/26/60/12/257266012.db2.gz XXURDMIVAQZKMV-OAHLLOKOSA-N 0 0 317.392 4.404 50 30 DIEARN COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1O ZINC000000059737 331458853 /nfs/dbraw/zinc/45/88/53/331458853.db2.gz FPJYXRVLXXYZOX-RQZCQDPDSA-N 0 0 320.186 4.222 50 30 DIEARN COc1ccc([C@H](CC#N)[C@H](C#N)c2ccccc2)c(OC)c1 ZINC000000401102 331462169 /nfs/dbraw/zinc/46/21/69/331462169.db2.gz LMFYNGVTQBFQIH-FUHWJXTLSA-N 0 0 306.365 4.008 50 30 DIEARN COc1ccc([C@H](CC#N)[C@@H](C#N)c2ccccc2)c(OC)c1 ZINC000000401100 331462206 /nfs/dbraw/zinc/46/22/06/331462206.db2.gz LMFYNGVTQBFQIH-WMZOPIPTSA-N 0 0 306.365 4.008 50 30 DIEARN CCCCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000001592210 331466979 /nfs/dbraw/zinc/46/69/79/331466979.db2.gz QEFIUSZAQVMYNY-UHFFFAOYSA-N 0 0 319.832 4.466 50 30 DIEARN Cc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2)cc1 ZINC000006173698 331494161 /nfs/dbraw/zinc/49/41/61/331494161.db2.gz DACKWSJGDXBCEU-ULKOKDFMSA-N 0 0 320.421 4.090 50 30 DIEARN COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2cccs2)cc1 ZINC000012350822 331529472 /nfs/dbraw/zinc/52/94/72/331529472.db2.gz RBJRCOJXLAWCHM-GECXBNKPSA-N 0 0 315.394 4.093 50 30 DIEARN N#C[C@@H](NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000221523357 333401836 /nfs/dbraw/zinc/40/18/36/333401836.db2.gz GGLZESVLQISTGD-MRXNPFEDSA-N 0 0 305.208 4.390 50 30 DIEARN Cc1nc(-c2cccnc2)sc1C(=O)C=CNc1ccccc1 ZINC000221580192 333401871 /nfs/dbraw/zinc/40/18/71/333401871.db2.gz QFXYSFWTUQELNK-PKNBQFBNSA-N 0 0 321.405 4.322 50 30 DIEARN Cc1ccc([C@H]2CCCCN2C(=O)c2ccc(C#N)cc2C)o1 ZINC000125226580 334789135 /nfs/dbraw/zinc/78/91/35/334789135.db2.gz AXYZFPOOKOGOJI-QGZVFWFLSA-N 0 0 308.381 4.136 50 30 DIEARN Cc1oc(C(C)C)cc1C(=O)Nc1cn(C)nc1C(F)(F)F ZINC000330595610 334793555 /nfs/dbraw/zinc/79/35/55/334793555.db2.gz BXCYOROASXLZBY-UHFFFAOYSA-N 0 0 315.295 4.100 50 30 DIEARN O=C(NCc1ccc(Cl)cn1)N[C@H]1CCCCC12CCCC2 ZINC000329814800 336085102 /nfs/dbraw/zinc/08/51/02/336085102.db2.gz NRUOUGQPRPGCEO-HNNXBMFYSA-N 0 0 321.852 4.242 50 30 DIEARN CC(C)[C@@H]1C[C@@H](CNC(=O)c2csc(=O)[nH]2)c2ccccc21 ZINC000329973605 336101683 /nfs/dbraw/zinc/10/16/83/336101683.db2.gz WVRXFWKZVOSKRP-FZMZJTMJSA-N 0 0 316.426 4.080 50 30 DIEARN C=C1C[C@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 ZINC000253497708 337601065 /nfs/dbraw/zinc/60/10/65/337601065.db2.gz HRVOUMJOOZFBIQ-GHMDXEKNSA-N 0 0 314.469 4.435 50 30 DIEARN C#Cc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1 ZINC000023009700 518361551 /nfs/dbraw/zinc/36/15/51/518361551.db2.gz QZVFCTASOBMAPY-UHFFFAOYSA-N 0 0 302.377 4.111 50 30 DIEARN C#Cc1cccc(NC(=O)COc2ccc([C@@H](C)CC)cc2)c1 ZINC000000453843 518362806 /nfs/dbraw/zinc/36/28/06/518362806.db2.gz QGNUAQQUQCYZIH-HNNXBMFYSA-N 0 0 307.393 4.199 50 30 DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccccc2)c1 ZINC000000258283 518647464 /nfs/dbraw/zinc/64/74/64/518647464.db2.gz WSIHSNFRIZTYDF-UHFFFAOYSA-N 0 0 322.452 4.497 50 30 DIEARN C=C(Cl)CSc1nnc(NCCc2ccccc2)s1 ZINC000021739845 518653449 /nfs/dbraw/zinc/65/34/49/518653449.db2.gz XORSFDHATDRGRI-UHFFFAOYSA-N 0 0 311.863 4.037 50 30 DIEARN C=CCN(CC#Cc1ccccc1)Cc1ccc(O)c(Cl)c1 ZINC000055269793 518744727 /nfs/dbraw/zinc/74/47/27/518744727.db2.gz VBZDCKKBOYHMRD-UHFFFAOYSA-N 0 0 311.812 4.085 50 30 DIEARN C=CCN(Cc1cccc(Cl)c1)C(=O)c1cccc(OC)c1 ZINC000000528379 518783666 /nfs/dbraw/zinc/78/36/66/518783666.db2.gz IYTZHQBEEXCGSN-UHFFFAOYSA-N 0 0 315.800 4.177 50 30 DIEARN C=CCOc1ccc(NC(=O)CSCc2ccccc2)cc1 ZINC000004853581 519037390 /nfs/dbraw/zinc/03/73/90/519037390.db2.gz CIHLKFXXUXWWGQ-UHFFFAOYSA-N 0 0 313.422 4.123 50 30 DIEARN CC(C)COc1ccc(/C(=N\O)c2ccc(N(C)C)cc2)cc1 ZINC000028294292 519762152 /nfs/dbraw/zinc/76/21/52/519762152.db2.gz XBAVSMPKCQKINW-VXPUYCOJSA-N 0 0 312.413 4.014 50 30 DIEARN CCCCOc1ccccc1/C=C1\N=C(SC)SC1=O ZINC000002882591 520911436 /nfs/dbraw/zinc/91/14/36/520911436.db2.gz HCUZCUFXYPILFH-BENRWUELSA-N 0 0 307.440 4.199 50 30 DIEARN CCN1C/C(=C/c2ccsc2)C(=O)/C(=C\c2ccsc2)C1 ZINC000023471295 521541337 /nfs/dbraw/zinc/54/13/37/521541337.db2.gz LHNYMEWVKKDHOA-DUGOVBPYSA-N 0 0 315.463 4.181 50 30 DIEARN CC[C@@H](C)C(=O)[C@@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000058305043 521927590 /nfs/dbraw/zinc/92/75/90/521927590.db2.gz MWSJJAFIJDZTQZ-BXUZGUMPSA-N 0 0 314.410 4.041 50 30 DIEARN COc1cc(C(=O)/C=C\c2ccc(SC)cc2)ccc1O ZINC000033474376 522052823 /nfs/dbraw/zinc/05/28/23/522052823.db2.gz HBVFEUITBMUPDO-UITAMQMPSA-N 0 0 300.379 4.019 50 30 DIEARN COC(=O)c1ccc(NC=CC(=O)c2ccc(C(C)C)cc2)cc1 ZINC000051318654 522076591 /nfs/dbraw/zinc/07/65/91/522076591.db2.gz ULGNVFRXEJROOB-OUKQBFOZSA-N 0 0 323.392 4.405 50 30 DIEARN Cc1ccc(C[C@H](C#N)Sc2nc3ccccc3nc2C)cc1 ZINC000028191295 524667751 /nfs/dbraw/zinc/66/77/51/524667751.db2.gz QCASCJKRQQXDRL-MRXNPFEDSA-N 0 0 319.433 4.474 50 30 DIEARN COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 ZINC000004084813 525426777 /nfs/dbraw/zinc/42/67/77/525426777.db2.gz YNOWZCQFIFSQHO-FGCHFJFUSA-N 0 0 323.392 4.340 50 30 DIEARN Cc1csc(N=NCc2ccccc2OCc2ccccc2)n1 ZINC000003958957 526374953 /nfs/dbraw/zinc/37/49/53/526374953.db2.gz XMENSGFIGGPYMU-YBFXNURJSA-N 0 0 323.421 4.477 50 30 DIEARN N#CCC[C@H](C#N)CSc1nccn1-c1cccc(Cl)c1 ZINC000066400874 526465453 /nfs/dbraw/zinc/46/54/53/526465453.db2.gz FNBPOXUJJYHIFC-GFCCVEGCSA-N 0 0 316.817 4.061 50 30 DIEARN N#CCSc1ccccc1C(=O)NCCC1CCCCC1 ZINC000033121197 526477176 /nfs/dbraw/zinc/47/71/76/526477176.db2.gz DPKFBXRYNWFURY-UHFFFAOYSA-N 0 0 302.443 4.002 50 30 DIEARN CCCCCCCC(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1 ZINC000002773964 534980022 /nfs/dbraw/zinc/98/00/22/534980022.db2.gz JUKSTAXLQSQUPE-SFHVURJKSA-N 0 0 316.489 4.393 50 30 DIEARN COc1cccc(C#N)c1OCc1ccc(Cl)c(Cl)c1 ZINC000002873898 563941086 /nfs/dbraw/zinc/94/10/86/563941086.db2.gz DSXSNQUAUMNGHN-UHFFFAOYSA-N 0 0 308.164 4.453 50 30 DIEARN N#Cc1ccc(Oc2c(Cl)c(F)nc(F)c2Cl)cc1 ZINC000013732354 563469802 /nfs/dbraw/zinc/46/98/02/563469802.db2.gz DIPPVRVVZRGFSJ-UHFFFAOYSA-N 0 0 301.079 4.331 50 30 DIEARN N#CCc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000000037229 563211308 /nfs/dbraw/zinc/21/13/08/563211308.db2.gz RLYLWAQJILPZNE-UHFFFAOYSA-N 0 0 305.164 4.312 50 30 DIEARN CCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000065092 563212595 /nfs/dbraw/zinc/21/25/95/563212595.db2.gz QNCWOWNZLQUOKI-LICLKQGHSA-N 0 0 304.733 4.398 50 30 DIEARN Fc1ccccc1NC(=S)N/N=C/c1cccc2ccccc12 ZINC000000071352 563213560 /nfs/dbraw/zinc/21/35/60/563213560.db2.gz AOKBYWXHBIJKHI-UDWIEESQSA-N 0 0 323.396 4.299 50 30 DIEARN O=C1c2cc(F)ccc2OC/C1=C\c1c(F)cccc1Cl ZINC000000107422 563217900 /nfs/dbraw/zinc/21/79/00/563217900.db2.gz CVATWJAFCPJZOS-RMKNXTFCSA-N 0 0 306.695 4.277 50 30 DIEARN FC(F)(F)c1cccc(N=NC2C3CC4CC(C3)CC2C4)n1 ZINC000000126987 563221119 /nfs/dbraw/zinc/22/11/19/563221119.db2.gz JVMQRKGCVWCGQF-UHFFFAOYSA-N 0 0 309.335 4.324 50 30 DIEARN O/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000000176813 563228033 /nfs/dbraw/zinc/22/80/33/563228033.db2.gz DLGAKBBWXJCOMD-YBFXNURJSA-N 0 0 303.321 4.094 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(F)c(Cl)c2)cc1 ZINC000000302087 563237966 /nfs/dbraw/zinc/23/79/66/563237966.db2.gz QNRZMAIOOBSGBH-CMDGGOBGSA-N 0 0 305.736 4.296 50 30 DIEARN CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000000368289 563246384 /nfs/dbraw/zinc/24/63/84/563246384.db2.gz DQSAUMZVVYHSCA-UHFFFAOYSA-N 0 0 301.345 4.124 50 30 DIEARN COc1ccc([C@@H](CC#N)[C@H](C#N)c2ccccc2)c(OC)c1 ZINC000000401101 563251197 /nfs/dbraw/zinc/25/11/97/563251197.db2.gz LMFYNGVTQBFQIH-SJLPKXTDSA-N 0 0 306.365 4.008 50 30 DIEARN CC1(C)CC(=O)C(=CNc2cc(Cl)cc(Cl)c2)C(=O)C1 ZINC000000433571 563253284 /nfs/dbraw/zinc/25/32/84/563253284.db2.gz WGYRBLQMTZYQFJ-UHFFFAOYSA-N 0 0 312.196 4.247 50 30 DIEARN Cc1ccc(C(=O)C=CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000449541 563256248 /nfs/dbraw/zinc/25/62/48/563256248.db2.gz PZQRYUPVVRUWQA-CMDGGOBGSA-N 0 0 316.744 4.365 50 30 DIEARN COc1ccc(CNC(=S)Nc2ccccc2Cl)cc1 ZINC000000454028 563257468 /nfs/dbraw/zinc/25/74/68/563257468.db2.gz VCRGOWFJOUTHKL-UHFFFAOYSA-N 0 0 306.818 4.247 50 30 DIEARN CCOc1ccc(/C=C2\N=C(SCC)SC2=O)cc1C ZINC000000458362 563258526 /nfs/dbraw/zinc/25/85/26/563258526.db2.gz RMLDSBLCCMHPGP-XFXZXTDPSA-N 0 0 307.440 4.117 50 30 DIEARN N#CCOc1c(=O)c2ccccc2oc1-c1ccccc1Cl ZINC000001978794 563297665 /nfs/dbraw/zinc/29/76/65/563297665.db2.gz OIBGHKQJYNJCQV-UHFFFAOYSA-N 0 0 311.724 4.016 50 30 DIEARN C=CCOc1ccc(/C=C2/CCc3cc(OC)ccc3C2=O)cc1 ZINC000002142823 563300085 /nfs/dbraw/zinc/30/00/85/563300085.db2.gz WFHWCVRLVQRMNJ-LGMDPLHJSA-N 0 0 320.388 4.473 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1cccc(C(F)(F)F)c1 ZINC000002561786 563309112 /nfs/dbraw/zinc/30/91/12/563309112.db2.gz QXPKIPDYAIOYJZ-UHFFFAOYSA-N 0 0 302.251 4.168 50 30 DIEARN Cc1ccc(C(=O)/C=C/S/C(=N\C#N)SC(C)C)cc1 ZINC000002572955 563309912 /nfs/dbraw/zinc/30/99/12/563309912.db2.gz OWFPWAQTUMWUGO-JCSMHIBFSA-N 0 0 304.440 4.403 50 30 DIEARN C=CCNC(=O)c1cc2sccc2n1[C@H](C)c1ccccc1 ZINC000034680200 563312247 /nfs/dbraw/zinc/31/22/47/563312247.db2.gz GCMVCLCOANBHSP-CYBMUJFWSA-N 0 0 310.422 4.228 50 30 DIEARN Cc1ccsc1/C=C/C(=O)O/N=C/c1c(F)cccc1Cl ZINC000003179953 563323213 /nfs/dbraw/zinc/32/32/13/563323213.db2.gz LQXLYJOSFRUASZ-LTIZGNAXSA-N 0 0 323.776 4.440 50 30 DIEARN CC(C)CCNC(=S)Nc1ccc(Br)cc1 ZINC000008690081 563349343 /nfs/dbraw/zinc/34/93/43/563349343.db2.gz RLFJFXJUHLAJGX-UHFFFAOYSA-N 0 0 301.253 4.193 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccc(SC)cc2)cc1OC ZINC000097475315 563350624 /nfs/dbraw/zinc/35/06/24/563350624.db2.gz AREMRVYTBWASKC-WMZJFQQLSA-N 0 0 314.406 4.322 50 30 DIEARN C[C@H]1CCCCN1CC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009044217 563351596 /nfs/dbraw/zinc/35/15/96/563351596.db2.gz UUTPEVJSGSHFBN-ZDUSSCGKSA-N 0 0 315.442 4.273 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1ccccc1OC(F)(F)F ZINC000012739928 563372960 /nfs/dbraw/zinc/37/29/60/563372960.db2.gz UDQKRIUHSCALTE-UHFFFAOYSA-N 0 0 318.250 4.048 50 30 DIEARN CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)cc1 ZINC000013305462 563380225 /nfs/dbraw/zinc/38/02/25/563380225.db2.gz HLCJQHJRLMFUMN-BOPFTXTBSA-N 0 0 309.390 4.178 50 30 DIEARN COc1ccc(NC(=S)N[C@@H](C)Cc2cccs2)cc1 ZINC000013685736 563385786 /nfs/dbraw/zinc/38/57/86/563385786.db2.gz CLOLPUXUKBYDTC-NSHDSACASA-N 0 0 306.456 4.086 50 30 DIEARN CCCC/N=C1\NN=C(C23CC4CC(CC(C4)C2)C3)[C@H](C)S1 ZINC000014068058 563394532 /nfs/dbraw/zinc/39/45/32/563394532.db2.gz MIVXVTUQYVUZFS-IHWZXDPASA-N 0 0 319.518 4.440 50 30 DIEARN CCc1nc2ccccc2c(C(=O)Oc2ccc(C#N)cc2)c1C ZINC000014124819 563396316 /nfs/dbraw/zinc/39/63/16/563396316.db2.gz HTZJIALJPMCRSC-UHFFFAOYSA-N 0 0 316.360 4.197 50 30 DIEARN C=CCN(Cc1ccco1)Cc1cc(C)c(OC(C)=O)c(C)c1 ZINC000067458000 563422281 /nfs/dbraw/zinc/42/22/81/563422281.db2.gz CMJXGYAZSNHMQM-UHFFFAOYSA-N 0 0 313.397 4.010 50 30 DIEARN COc1cccc(/C=N/c2cccc(OC(F)(F)F)c2)c1O ZINC000027067812 563427246 /nfs/dbraw/zinc/42/72/46/563427246.db2.gz GHKIPAZQCPREHD-DJKKODMXSA-N 0 0 311.259 4.050 50 30 DIEARN C[C@H]([NH2+]Cc1cccc(C#N)c1)c1cccc(C(F)(F)F)c1 ZINC000011035866 563433191 /nfs/dbraw/zinc/43/31/91/563433191.db2.gz MNLAQDCDJFHWIV-LBPRGKRZSA-N 0 0 304.315 4.428 50 30 DIEARN Cc1cccc(NC(=O)Cc2ccc(Cl)cc2Cl)c1C#N ZINC000072296990 563440489 /nfs/dbraw/zinc/44/04/89/563440489.db2.gz FNRNJFDVGPEAGP-UHFFFAOYSA-N 0 0 319.191 4.355 50 30 DIEARN CCOc1cccc(/C=N/Cc2cccc(C(F)(F)F)c2)c1O ZINC000044836102 563462286 /nfs/dbraw/zinc/46/22/86/563462286.db2.gz OQBKGLIMDJIJBB-SRZZPIQSSA-N 0 0 323.314 4.429 50 30 DIEARN Cc1[nH]c2ccc(C(=O)OCc3ccc(C#N)cc3F)cc2c1C ZINC000011204560 563480728 /nfs/dbraw/zinc/48/07/28/563480728.db2.gz YSGSCGLDECQQIP-UHFFFAOYSA-N 0 0 322.339 4.153 50 30 DIEARN C=CCOc1ccccc1CNc1cccnc1Br ZINC000097143599 563507034 /nfs/dbraw/zinc/50/70/34/563507034.db2.gz WJQGGQXDTOUJFG-UHFFFAOYSA-N 0 0 319.202 4.021 50 30 DIEARN CC(=O)N(C)c1ccc(/N=C/c2c(C)[nH]c3ccccc32)cc1 ZINC000000051081 563514105 /nfs/dbraw/zinc/51/41/05/563514105.db2.gz MUXGAHGFEPUIDV-UDWIEESQSA-N 0 0 305.381 4.210 50 30 DIEARN N#Cc1ccc(-c2cccs2)nc1SCc1ccncc1 ZINC000000062994 563516810 /nfs/dbraw/zinc/51/68/10/563516810.db2.gz BJSOMKQBYUYZLD-UHFFFAOYSA-N 0 0 309.419 4.369 50 30 DIEARN COc1cccc(/C=N/c2ccc(NC(=O)CC(C)C)cc2)c1 ZINC000000062679 563516932 /nfs/dbraw/zinc/51/69/32/563516932.db2.gz PLGWJHYHHWPXJM-DEDYPNTBSA-N 0 0 310.397 4.430 50 30 DIEARN COc1cc(OC)c(/C=N/c2ccccc2)cc1Br ZINC000000069666 563519962 /nfs/dbraw/zinc/51/99/62/563519962.db2.gz LMODWLUUINCBRP-LICLKQGHSA-N 0 0 320.186 4.217 50 30 DIEARN N#CCCSc1ccccc1NCc1cc(C#N)ccc1F ZINC000178386645 563525480 /nfs/dbraw/zinc/52/54/80/563525480.db2.gz DOPNBGAQFOLFOW-UHFFFAOYSA-N 0 0 311.385 4.315 50 30 DIEARN CCCCCCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 ZINC000097966243 563543494 /nfs/dbraw/zinc/54/34/94/563543494.db2.gz VRELRJCWCCYJHW-GHRIWEEISA-N 0 0 301.386 4.352 50 30 DIEARN O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccc(O)c1 ZINC000100003765 563544727 /nfs/dbraw/zinc/54/47/27/563544727.db2.gz IEQCWGYFLRZMSZ-KGENOOAVSA-N 0 0 316.360 4.395 50 30 DIEARN CCCCCCCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100293648 563549027 /nfs/dbraw/zinc/54/90/27/563549027.db2.gz HIPWOUSEWCCFDN-XNTDXEJSSA-N 0 0 308.338 4.261 50 30 DIEARN Cc1ccc(COc2ccc(Br)cc2/C=N/O)cc1 ZINC000100537644 563551456 /nfs/dbraw/zinc/55/14/56/563551456.db2.gz FQMYXPDAYYKMCF-RQZCQDPDSA-N 0 0 320.186 4.145 50 30 DIEARN Cc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100564323 563551723 /nfs/dbraw/zinc/55/17/23/563551723.db2.gz VYEIWOGOZGHUQS-UHFFFAOYSA-N 0 0 305.377 4.007 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)NC(=S)[C@H](C#N)C21CCCCC1 ZINC000100652142 563552799 /nfs/dbraw/zinc/55/27/99/563552799.db2.gz HJZYCOFRTLJCJY-NSHDSACASA-N 0 0 302.443 4.062 50 30 DIEARN COc1ccccc1-c1nc(COc2ccccc2C#N)cs1 ZINC000014084934 563558694 /nfs/dbraw/zinc/55/86/94/563558694.db2.gz PKPJLVITMLWLSU-UHFFFAOYSA-N 0 0 322.389 4.269 50 30 DIEARN Cc1sc(NC(=O)c2cccc(OC(F)F)c2)c(C#N)c1C ZINC000014109630 563559430 /nfs/dbraw/zinc/55/94/30/563559430.db2.gz KYCQSUYDZITLGU-UHFFFAOYSA-N 0 0 322.336 4.090 50 30 DIEARN CCc1nc2ccccc2c(C(=O)Nc2cccc(C#N)c2)c1C ZINC000014139117 563560258 /nfs/dbraw/zinc/56/02/58/563560258.db2.gz MRBAGCGWKMCMTD-UHFFFAOYSA-N 0 0 315.376 4.230 50 30 DIEARN C=CCn1cnc2sc(C)c(-c3ccc(Cl)cc3)c2c1=O ZINC000000149254 563573239 /nfs/dbraw/zinc/57/32/39/563573239.db2.gz YXKOJAUBOMEZRK-UHFFFAOYSA-N 0 0 316.813 4.273 50 30 DIEARN Cc1nn(C)c(Cl)c1/C=N/c1cc(Cl)cc(Cl)c1 ZINC000000159869 563573925 /nfs/dbraw/zinc/57/39/25/563573925.db2.gz YKTMTYCTSFQTGF-OMCISZLKSA-N 0 0 302.592 4.439 50 30 DIEARN CCCCCCCCNC(=O)Nc1ccc2snnc2c1 ZINC000100203323 563574020 /nfs/dbraw/zinc/57/40/20/563574020.db2.gz CIEHVJQGZUZORE-UHFFFAOYSA-N 0 0 306.435 4.173 50 30 DIEARN Cc1cc(NC2CCCCC2)n2c3ccccc3nc2c1C#N ZINC000000187764 563576067 /nfs/dbraw/zinc/57/60/67/563576067.db2.gz IKPBTRIATIBUPN-UHFFFAOYSA-N 0 0 304.397 4.412 50 30 DIEARN Cc1cc(O)c(/C=N/c2ccc3c(c2)OCCO3)c(C)c1Cl ZINC000000224075 563579879 /nfs/dbraw/zinc/57/98/79/563579879.db2.gz XTKZXMMIPLFQDZ-DJKKODMXSA-N 0 0 317.772 4.184 50 30 DIEARN Cc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000000195237 563609905 /nfs/dbraw/zinc/60/99/05/563609905.db2.gz FUXLZWUFQKWYMB-UHFFFAOYSA-N 0 0 308.377 4.123 50 30 DIEARN CCCCOc1ccc(C(=O)ON=C(C)c2ccco2)cc1 ZINC000252640405 563610547 /nfs/dbraw/zinc/61/05/47/563610547.db2.gz YTFYRGHWUFXKDC-UHFFFAOYSA-N 0 0 301.342 4.040 50 30 DIEARN Cc1ccc(C(=O)C(C#N)=NNc2cccc(Cl)c2C)cc1 ZINC000252612402 563610996 /nfs/dbraw/zinc/61/09/96/563610996.db2.gz ISJLRBKCBFKBRH-UHFFFAOYSA-N 0 0 311.772 4.131 50 30 DIEARN COc1ccc(Nc2oc(-c3ccc(F)cc3)nc2C#N)cc1 ZINC000000065798 563616872 /nfs/dbraw/zinc/61/68/72/563616872.db2.gz LUSOSEJHURWLPR-UHFFFAOYSA-N 0 0 309.300 4.105 50 30 DIEARN CC(=O)[C@@H](/C=N/OCc1c(F)cccc1Cl)c1ccccc1 ZINC000005283713 563619563 /nfs/dbraw/zinc/61/95/63/563619563.db2.gz GZQKERAHSXEPFK-DGURAOSJSA-N 0 0 319.763 4.354 50 30 DIEARN Cc1ccc(C)c(C2=C[C@@H](c3ccccc3)[C@H](C#N)C(=S)N2)c1 ZINC000001031894 563619754 /nfs/dbraw/zinc/61/97/54/563619754.db2.gz NXOYKMKWNRDJKO-ROUUACIJSA-N 0 0 318.445 4.499 50 30 DIEARN CCn1cc(/C=C2/Oc3c(ccc(O)c3C)C2=O)c2ccccc21 ZINC000008765525 563625695 /nfs/dbraw/zinc/62/56/95/563625695.db2.gz BTBLYQKTCPHXIJ-VCHYOVAHSA-N 0 0 319.360 4.291 50 30 biogenic DIEARN N#Cc1sc2nc(C3CC3)cc(-c3ccccc3F)c2c1N ZINC000000496091 563650900 /nfs/dbraw/zinc/65/09/00/563650900.db2.gz DCMSFLWTRYTFLR-UHFFFAOYSA-N 0 0 309.369 4.434 50 30 DIEARN CC(=O)n1c2ccccc2c2c(C#N)c(N3CCCCC3)sc21 ZINC000000497808 563650920 /nfs/dbraw/zinc/65/09/20/563650920.db2.gz JHLWYXYVDAVOSO-UHFFFAOYSA-N 0 0 323.421 4.378 50 30 DIEARN N#C[C@H](C(=O)C=C(C1CC1)C1CC1)c1ccc(C(F)(F)F)cn1 ZINC000054430063 563653664 /nfs/dbraw/zinc/65/36/64/563653664.db2.gz PWGYRGCKZXXJDU-AWEZNQCLSA-N 0 0 320.314 4.023 50 30 DIEARN C[C@@H](Cc1ccccc1)NC=C1C=C(c2ccccc2)SC1=O ZINC000102198197 563658612 /nfs/dbraw/zinc/65/86/12/563658612.db2.gz NUILLKOTWNYRBT-JZBMNUFDSA-N 0 0 321.445 4.406 50 30 DIEARN C=C(C)COc1cc(OCC(=C)C)c2c(C)cc(=O)oc2c1 ZINC000000517248 563661264 /nfs/dbraw/zinc/66/12/64/563661264.db2.gz MHRHQJSGKMTPAA-UHFFFAOYSA-N 0 0 300.354 4.011 50 30 biogenic DIEARN CCCCCCCSc1nc2c3ccccc3ncn2n1 ZINC000102994909 563663955 /nfs/dbraw/zinc/66/39/55/563663955.db2.gz SXMKPUUHADOXIP-UHFFFAOYSA-N 0 0 300.431 4.340 50 30 DIEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N[C@H](C)CC ZINC000000534004 563666716 /nfs/dbraw/zinc/66/67/16/563666716.db2.gz XHIBEXXTQTYIQY-GFCCVEGCSA-N 0 0 306.413 4.440 50 30 DIEARN Cc1ccc(CNc2oc(-c3ccccc3C)nc2C#N)cc1 ZINC000000535980 563667391 /nfs/dbraw/zinc/66/73/91/563667391.db2.gz LXSDILXTHCCULT-UHFFFAOYSA-N 0 0 303.365 4.442 50 30 DIEARN COc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1 ZINC000000535997 563667399 /nfs/dbraw/zinc/66/73/99/563667399.db2.gz KLAYLZRTNAHLOX-UHFFFAOYSA-N 0 0 319.364 4.142 50 30 DIEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC(C)C ZINC000000539180 563667660 /nfs/dbraw/zinc/66/76/60/563667660.db2.gz QWQBUSDVSOPAPZ-UHFFFAOYSA-N 0 0 304.397 4.216 50 30 DIEARN Cc1c(C#N)c2ccccc2n1CC(=O)Nc1cc(C)cc(C)c1 ZINC000000555494 563670372 /nfs/dbraw/zinc/67/03/72/563670372.db2.gz SKHKUWBDCNZIOP-UHFFFAOYSA-N 0 0 317.392 4.077 50 30 DIEARN C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000051259825 563670586 /nfs/dbraw/zinc/67/05/86/563670586.db2.gz LSOMKKIMDFLUGC-HNNXBMFYSA-N 0 0 319.408 4.391 50 30 DIEARN CC(=CC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000104254027 563672905 /nfs/dbraw/zinc/67/29/05/563672905.db2.gz ROMMJHYULAOUPS-UVMWJGKXSA-N 0 0 316.813 4.482 50 30 DIEARN O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000051330079 563676641 /nfs/dbraw/zinc/67/66/41/563676641.db2.gz RATBDDHMCZSNDB-OUKQBFOZSA-N 0 0 317.344 4.428 50 30 DIEARN O=C(C=CNc1cc(F)ccc1Cl)c1ccc2c(c1)OCO2 ZINC000044842671 563685155 /nfs/dbraw/zinc/68/51/55/563685155.db2.gz WTPPXRPCJZQFTA-AATRIKPKSA-N 0 0 319.719 4.016 50 30 DIEARN N#Cc1c(CSc2ncnc3ccsc32)cn2ccccc12 ZINC000048289035 563695109 /nfs/dbraw/zinc/69/51/09/563695109.db2.gz RPWNAYZOWYDAIQ-UHFFFAOYSA-N 0 0 322.418 4.108 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccccc2C)nc2ccccc21 ZINC000002750167 563704530 /nfs/dbraw/zinc/70/45/30/563704530.db2.gz VDZUUNSBSQTTQX-UHFFFAOYSA-N 0 0 302.377 4.126 50 30 DIEARN C=C(C)CSc1nc2ccccc2c(=O)n1Cc1ccccc1 ZINC000000818794 563720362 /nfs/dbraw/zinc/72/03/62/563720362.db2.gz URSQXUYSSYFXGV-UHFFFAOYSA-N 0 0 322.433 4.113 50 30 DIEARN Cc1occc1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000000997025 563785846 /nfs/dbraw/zinc/78/58/46/563785846.db2.gz HNNMMVCOSKPADJ-UHFFFAOYSA-N 0 0 300.383 4.042 50 30 DIEARN CCC[C@@H]1CCc2c(C#N)c(NC(=O)c3ccco3)sc2C1 ZINC000001054847 563788367 /nfs/dbraw/zinc/78/83/67/563788367.db2.gz AZIZVWUTHBYIFV-LLVKDONJSA-N 0 0 314.410 4.370 50 30 DIEARN O=CN(/C=C1\Sc2ccccc2C1=O)c1ccccc1Cl ZINC000001107310 563788742 /nfs/dbraw/zinc/78/87/42/563788742.db2.gz DCLYANWZBLEUQB-DHDCSXOGSA-N 0 0 315.781 4.133 50 30 DIEARN C=CCSc1nc2sc3c(c2c(N)n1)CC(C)(C)SC3 ZINC000001825364 563796335 /nfs/dbraw/zinc/79/63/35/563796335.db2.gz COPLKTINYWRCHG-UHFFFAOYSA-N 0 0 323.512 4.120 50 30 DIEARN COc1ccc(-n2cc(-c3ccccc3)nc2SCC#N)cc1 ZINC000012523644 563797644 /nfs/dbraw/zinc/79/76/44/563797644.db2.gz OSROIFQEXXCRHW-UHFFFAOYSA-N 0 0 321.405 4.164 50 30 DIEARN Cc1c(C(=O)c2cccc(F)c2)c2ccccn2c1CCC#N ZINC000003242399 563799836 /nfs/dbraw/zinc/79/98/36/563799836.db2.gz ZFSTUIQPVNGVEB-UHFFFAOYSA-N 0 0 306.340 4.074 50 30 DIEARN COc1cc(Cl)cc(/C=N/c2sc(C)c(C)c2C#N)c1O ZINC000004150683 563812439 /nfs/dbraw/zinc/81/24/39/563812439.db2.gz WWCHISHRCDJNPG-CNHKJKLMSA-N 0 0 320.801 4.355 50 30 DIEARN N#Cc1cc(-c2cccc(Cl)c2)cn(Cc2ccccc2)c1=O ZINC000001391884 563817508 /nfs/dbraw/zinc/81/75/08/563817508.db2.gz BGHVGOFOGRRTEC-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN N#Cc1c2ccc(OCc3cccc(C#N)c3)cc2n2ccccc12 ZINC000001403758 563818846 /nfs/dbraw/zinc/81/88/46/563818846.db2.gz FFTKKLTXCFVDFT-UHFFFAOYSA-N 0 0 323.355 4.415 50 30 DIEARN N#Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccc2)c[nH]1 ZINC000012765504 563826631 /nfs/dbraw/zinc/82/66/31/563826631.db2.gz IAUPCOKSYWTIBG-UHFFFAOYSA-N 0 0 322.349 4.008 50 30 DIEARN C=CCn1c2ccccc2n2cc(-c3ccc(OC)cc3)nc21 ZINC000000233333 563840541 /nfs/dbraw/zinc/84/05/41/563840541.db2.gz JMYFHDNBKFXPRZ-UHFFFAOYSA-N 0 0 303.365 4.151 50 30 DIEARN C=CCN(CC=C)C(=O)c1c(C)onc1-c1ccccc1Cl ZINC000000304186 563840653 /nfs/dbraw/zinc/84/06/53/563840653.db2.gz ZPIOMMDPVLVXSL-UHFFFAOYSA-N 0 0 316.788 4.118 50 30 DIEARN N#Cc1c(NC(=O)c2ccc(F)c(F)c2)sc2c1CCCC2 ZINC000001516439 563842446 /nfs/dbraw/zinc/84/24/46/563842446.db2.gz RLZIUCHDAFMBSJ-UHFFFAOYSA-N 0 0 318.348 4.029 50 30 DIEARN C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000000549282 563843197 /nfs/dbraw/zinc/84/31/97/563843197.db2.gz LFNDSAZDPHWTCV-UHFFFAOYSA-N 0 0 308.406 4.054 50 30 DIEARN Cc1nc(-c2ccc(CCNc3ccc(C#N)cn3)cc2)cs1 ZINC000012858034 563845581 /nfs/dbraw/zinc/84/55/81/563845581.db2.gz QILTZCCNZSNXNE-UHFFFAOYSA-N 0 0 320.421 4.040 50 30 DIEARN C/C(=N\N[C@@H](C)Oc1ccc(C)cc1)c1ccc2c(c1)CCC2 ZINC000043761330 563848167 /nfs/dbraw/zinc/84/81/67/563848167.db2.gz YLNZXUHYUGSUOK-GXPOEHQZSA-N 0 0 308.425 4.222 50 30 DIEARN C[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC2=O ZINC000071786510 563848445 /nfs/dbraw/zinc/84/84/45/563848445.db2.gz CYBWPVZZBHJLNL-GOSISDBHSA-N 0 0 300.423 4.198 50 30 DIEARN C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000031163472 563857619 /nfs/dbraw/zinc/85/76/19/563857619.db2.gz WKKBRRFSRMDTJB-JYBIWHBTSA-N 0 0 318.457 4.021 50 30 biogenic,in-vitro DIEARN C=CCN(C(=O)Nc1ccc(OC)c(Cl)c1)C1CCCC1 ZINC000075104667 563859626 /nfs/dbraw/zinc/85/96/26/563859626.db2.gz JWNNWWMZWSPPMY-UHFFFAOYSA-N 0 0 308.809 4.311 50 30 DIEARN C=CCN(Cc1c[nH]c(-c2cccs2)n1)Cc1ccccc1 ZINC000075109074 563860124 /nfs/dbraw/zinc/86/01/24/563860124.db2.gz NSAXQIAQZMQBEM-UHFFFAOYSA-N 0 0 309.438 4.326 50 30 DIEARN C=C[C@@H]1CC[C@@]2(c3ccccc3)CC(=O)N(Cc3ccccc3)[C@H]12 ZINC000075270760 563862430 /nfs/dbraw/zinc/86/24/30/563862430.db2.gz FJBZXXIOWKKYCU-QIJUGHKUSA-N 0 0 317.432 4.322 50 30 DIEARN CC1=C(C)C2(O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)C1=O ZINC000075260793 563862433 /nfs/dbraw/zinc/86/24/33/563862433.db2.gz DDVIYXJCJWUZPR-QZTJIDSGSA-N 0 0 306.361 4.131 50 30 DIEARN CCOc1cc2c(cc1/C=C/C(=O)c1cccc(O)c1)O[C@@H](C)C2 ZINC000008322472 563864688 /nfs/dbraw/zinc/86/46/88/563864688.db2.gz JTIMGYNVMCKSTB-GWJCSSMESA-N 0 0 324.376 4.010 50 30 DIEARN CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002122287 563875697 /nfs/dbraw/zinc/87/56/97/563875697.db2.gz YLFRRPUBVUAHSR-RRPFGEQOSA-N 0 0 314.469 4.435 50 30 in-vitro DIEARN N#C[C@@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000001759373 563877640 /nfs/dbraw/zinc/87/76/40/563877640.db2.gz ALNSGKRLPBRPMD-CQSZACIVSA-N 0 0 314.182 4.329 50 30 DIEARN Cc1ccc([C@@H]2C[C@H]2C(=O)[C@H](C#N)c2nc3ccccc3o2)s1 ZINC000241653327 563880829 /nfs/dbraw/zinc/88/08/29/563880829.db2.gz PUFTYEUHILNDJN-UPJWGTAASA-N 0 0 322.389 4.178 50 30 DIEARN C[C@@H](C#N)Sc1nc(C2CCCCC2)n(-c2ccccc2)n1 ZINC000006845617 563897106 /nfs/dbraw/zinc/89/71/06/563897106.db2.gz KRZKYKHSHFMXIZ-ZDUSSCGKSA-N 0 0 312.442 4.319 50 30 DIEARN C=CCSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 ZINC000007006044 563901185 /nfs/dbraw/zinc/90/11/85/563901185.db2.gz NKJOYOUZSUFPBT-CQSZACIVSA-N 0 0 322.433 4.284 50 30 DIEARN O=C1c2ccccc2C(=O)C1=CC1=Cc2cc(Cl)ccc2OC1 ZINC000036635984 563901846 /nfs/dbraw/zinc/90/18/46/563901846.db2.gz WLXKDSZGICTWHJ-UHFFFAOYSA-N 0 0 322.747 4.121 50 30 DIEARN COc1cccc(C=NO)c1OCc1cccc2ccccc21 ZINC000238881540 563903966 /nfs/dbraw/zinc/90/39/66/563903966.db2.gz AQVQHRZUAJDRMS-UHFFFAOYSA-N 0 0 307.349 4.236 50 30 DIEARN C[C@@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000007224400 563904555 /nfs/dbraw/zinc/90/45/55/563904555.db2.gz HAETWBQLDMEHFW-CQSZACIVSA-N 0 0 321.424 4.295 50 30 DIEARN C[C@@H](Nc1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1 ZINC000007223740 563904565 /nfs/dbraw/zinc/90/45/65/563904565.db2.gz AALTZZQSBOTEST-CQSZACIVSA-N 0 0 315.376 4.151 50 30 DIEARN CCCCCC1=C(Br)C(=O)c2cccc(O)c2C1=O ZINC000002105920 563914030 /nfs/dbraw/zinc/91/40/30/563914030.db2.gz KCECBVPMPDARID-UHFFFAOYSA-N 0 0 323.186 4.001 50 30 biogenic DIEARN C=CCNC(=S)N=NCc1c(Cl)ccc(Cl)c1Cl ZINC000252477543 563915759 /nfs/dbraw/zinc/91/57/59/563915759.db2.gz QKHYANPVFUPYAU-UHFFFAOYSA-N 0 0 322.648 4.042 50 30 DIEARN C=C(C)Cn1c(C(=O)NCc2ccccc2)cc2sccc21 ZINC000037526080 563918299 /nfs/dbraw/zinc/91/82/99/563918299.db2.gz LVJCPDIBWQKYDZ-UHFFFAOYSA-N 0 0 310.422 4.209 50 30 DIEARN CN(C)c1ccc(C=Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000252620500 563918518 /nfs/dbraw/zinc/91/85/18/563918518.db2.gz MFBGUIKUYPOPLH-UHFFFAOYSA-N 0 0 303.749 4.065 50 30 DIEARN COc1ccc(/C(Cl)=C(\C=NO)c2ccc(OC)cc2)cc1 ZINC000252624450 563919174 /nfs/dbraw/zinc/91/91/74/563919174.db2.gz PODCDCYVGUKHKW-BDFVUAOTSA-N 0 0 317.772 4.271 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CC/C2=N\O ZINC000029343690 563923828 /nfs/dbraw/zinc/92/38/28/563923828.db2.gz CWINRPKWTQFSKW-GVODDKGFSA-N 0 0 305.462 4.220 50 30 DIEARN CC[C@H](c1nnc(Sc2ncccc2C#N)o1)c1ccccc1 ZINC000301531205 563926010 /nfs/dbraw/zinc/92/60/10/563926010.db2.gz LBZVGPJGIKQLHE-AWEZNQCLSA-N 0 0 322.393 4.029 50 30 DIEARN N#Cc1ccc(CNC(=O)Nc2cccc3ccccc32)cc1 ZINC000000130557 563926531 /nfs/dbraw/zinc/92/65/31/563926531.db2.gz CIYNDQQCZKWNQL-UHFFFAOYSA-N 0 0 301.349 4.033 50 30 DIEARN COc1ccc(OCc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000000113850 563926553 /nfs/dbraw/zinc/92/65/53/563926553.db2.gz OJMYTOMCJKOFNY-UHFFFAOYSA-N 0 0 322.389 4.269 50 30 DIEARN N#Cc1c(F)cccc1NC(=O)c1ccc(Cl)cc1Cl ZINC000000139255 563926614 /nfs/dbraw/zinc/92/66/14/563926614.db2.gz HICCRVPOYOCGOL-UHFFFAOYSA-N 0 0 309.127 4.256 50 30 DIEARN Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1 ZINC000000274772 563926743 /nfs/dbraw/zinc/92/67/43/563926743.db2.gz IQNOVLDJYQOXBS-UHFFFAOYSA-N 0 0 316.813 4.199 50 30 DIEARN N#Cc1ccc(OC(=O)Nc2c(Cl)cccc2Cl)cc1 ZINC000000398009 563926919 /nfs/dbraw/zinc/92/69/19/563926919.db2.gz HLQRIJBJKCCTMH-UHFFFAOYSA-N 0 0 307.136 4.476 50 30 DIEARN C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1C ZINC000002357872 563927223 /nfs/dbraw/zinc/92/72/23/563927223.db2.gz KFZPQPIRFNBHOQ-UHFFFAOYSA-N 0 0 322.433 4.362 50 30 DIEARN Cc1nc(C)c(-c2cc(-c3ccsc3)nc(N)c2C#N)s1 ZINC000067867780 563928405 /nfs/dbraw/zinc/92/84/05/563928405.db2.gz HVWASGYFEIGVKZ-UHFFFAOYSA-N 0 0 312.423 4.004 50 30 DIEARN COc1ccc([C@@H]2C[C@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 ZINC000012350729 563928643 /nfs/dbraw/zinc/92/86/43/563928643.db2.gz NFWHVKISQOCDPM-XYLSPAALSA-N 0 0 309.365 4.032 50 30 DIEARN N#CCCN(Cc1ncc(-c2ccccc2Cl)o1)CC1CC1 ZINC000078969438 563930082 /nfs/dbraw/zinc/93/00/82/563930082.db2.gz CHYGGNKPRQHIGE-UHFFFAOYSA-N 0 0 315.804 4.121 50 30 DIEARN CC1CCN(c2nc(C#N)c(Cl)c(Cl)c2Cl)CC1 ZINC000019848232 563930560 /nfs/dbraw/zinc/93/05/60/563930560.db2.gz VYNDQGFOLNWJTL-UHFFFAOYSA-N 0 0 304.608 4.150 50 30 DIEARN C[C@H](C#N)CSc1ccccc1NC(=O)/C=C\c1ccco1 ZINC000096190192 563935854 /nfs/dbraw/zinc/93/58/54/563935854.db2.gz WXCOKFCIQRRTDK-LJTDUEICSA-N 0 0 312.394 4.183 50 30 DIEARN O=C(/C=C\c1cnc(-c2ccccc2)nc1)c1cccc(F)c1 ZINC000096256136 563935984 /nfs/dbraw/zinc/93/59/84/563935984.db2.gz FRRCAYOONOVCAR-KTKRTIGZSA-N 0 0 304.324 4.179 50 30 DIEARN N#Cc1nc(-c2cccc(F)c2)oc1NCCc1cccs1 ZINC000096346393 563936432 /nfs/dbraw/zinc/93/64/32/563936432.db2.gz GPEOXDPIXVPLPL-UHFFFAOYSA-N 0 0 313.357 4.068 50 30 DIEARN N#Cc1ccc(NC(=O)CSc2ccc(F)cc2)cc1Cl ZINC000002652341 563940004 /nfs/dbraw/zinc/94/00/04/563940004.db2.gz XRLDWYIUJCBHJT-UHFFFAOYSA-N 0 0 320.776 4.082 50 30 DIEARN N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1 ZINC000002692886 563940455 /nfs/dbraw/zinc/94/04/55/563940455.db2.gz OWYYFRVCJCKYRK-UHFFFAOYSA-N 0 0 318.401 4.390 50 30 DIEARN Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C ZINC000002766838 563940743 /nfs/dbraw/zinc/94/07/43/563940743.db2.gz HNSVTGNIHXIPAA-KBPBESRZSA-N 0 0 320.318 4.032 50 30 DIEARN Cc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000002790560 563940766 /nfs/dbraw/zinc/94/07/66/563940766.db2.gz IJIRIWOSMMDIRC-GFCCVEGCSA-N 0 0 310.422 4.305 50 30 DIEARN C=CCNc1nc(Cc2ccc(Cl)cc2)nc2ccccc21 ZINC000003063762 563941963 /nfs/dbraw/zinc/94/19/63/563941963.db2.gz FVVJRPOKJOVCKE-UHFFFAOYSA-N 0 0 309.800 4.472 50 30 DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ncccc2C)c1 ZINC000003171027 563942627 /nfs/dbraw/zinc/94/26/27/563942627.db2.gz OZIRKMXCKDCMGY-UHFFFAOYSA-N 0 0 309.413 4.480 50 30 DIEARN CCOC(=O)c1c(C)c(C)sc1/N=C/c1cccc(C)c1O ZINC000004150638 563945277 /nfs/dbraw/zinc/94/52/77/563945277.db2.gz NJJHWPDZBYXQQY-GIJQJNRQSA-N 0 0 317.410 4.306 50 30 DIEARN c1csc(N=NCc2cccc(OCc3ccccc3)c2)n1 ZINC000004183386 563945456 /nfs/dbraw/zinc/94/54/56/563945456.db2.gz MPAPYWITOUMDLT-UHFFFAOYSA-N 0 0 309.394 4.168 50 30 DIEARN CC1CCN(c2ccc(NC(=O)c3cccc(C#N)c3)cc2)CC1 ZINC000008170193 563946979 /nfs/dbraw/zinc/94/69/79/563946979.db2.gz UPAVHRQOMDYGJW-UHFFFAOYSA-N 0 0 319.408 4.047 50 30 DIEARN N#Cc1cccc(Oc2nc(C(F)(F)F)nc3ccccc32)c1 ZINC000008389442 563948301 /nfs/dbraw/zinc/94/83/01/563948301.db2.gz LFPYCNNHCWZPTR-UHFFFAOYSA-N 0 0 315.254 4.313 50 30 DIEARN N#Cc1ccc(NC(=O)c2cc(C3CC3)nc3ccccc32)cc1 ZINC000008406137 563948545 /nfs/dbraw/zinc/94/85/45/563948545.db2.gz POGAOCUNTCEBLV-UHFFFAOYSA-N 0 0 313.360 4.236 50 30 DIEARN CCOc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n21 ZINC000039931253 563951306 /nfs/dbraw/zinc/95/13/06/563951306.db2.gz YTVSCLCZCFHPFE-UHFFFAOYSA-N 0 0 313.360 4.425 50 30 DIEARN N#Cc1ccc(OCCSCc2cccc(F)c2F)cc1 ZINC000069454377 563952989 /nfs/dbraw/zinc/95/29/89/563952989.db2.gz CGEPYUDDHAXBHQ-UHFFFAOYSA-N 0 0 305.349 4.149 50 30 DIEARN C=CCNC(=O)c1cc2sc(Nc3ccccc3)nc2s1 ZINC000010165647 563958113 /nfs/dbraw/zinc/95/81/13/563958113.db2.gz AURQVZCOBVMYCI-UHFFFAOYSA-N 0 0 315.423 4.017 50 30 DIEARN C=CCn1c(-c2ccccc2)csc1=Nc1cccc(O)c1 ZINC000252668191 568421103 /nfs/dbraw/zinc/42/11/03/568421103.db2.gz DWEOVTGGSQLAMG-UHFFFAOYSA-N 0 0 308.406 4.341 50 30 DIEARN O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1Cl ZINC000022205985 1036894976 /nfs/dbraw/zinc/89/49/76/1036894976.db2.gz ARHMTQMDOONLJH-LCYFTJDESA-N 0 0 318.159 4.338 50 30 DIEARN O=C1c2ccccc2S/C1=C\C=C\c1cccc([N+](=O)[O-])c1 ZINC000022590912 1038071163 /nfs/dbraw/zinc/07/11/63/1038071163.db2.gz CQEWOXZDIZRTER-FEHKTJPBSA-N 0 0 309.346 4.481 50 30 DIEARN Cc1cn2c(/C=C3/Cc4ccc(C)cc4C3=O)c(C)nc2s1 ZINC000170623148 1038145571 /nfs/dbraw/zinc/14/55/71/1038145571.db2.gz XOTLZKFQDRRVIT-ZSOIEALJSA-N 0 0 308.406 4.143 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1cc(Br)cs1 ZINC000013140922 1040568586 /nfs/dbraw/zinc/56/85/86/1040568586.db2.gz NAECOMSGKZEWJJ-WEVVVXLNSA-N 0 0 321.195 4.169 50 30 DIEARN C[C@@H](Cc1ccccc1)NC=C1C=C(c2ccccc2)SC1=O ZINC000105545422 1041725769 /nfs/dbraw/zinc/72/57/69/1041725769.db2.gz 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180757213 /nfs/dbraw/zinc/75/72/13/180757213.db2.gz SQODUXVQJOVMOW-UHFFFAOYSA-N 0 0 304.773 4.112 50 30 DIEARN CCCc1cc(NCC(C)C)n2c3ccccc3nc2c1C#N ZINC000000352597 180764631 /nfs/dbraw/zinc/76/46/31/180764631.db2.gz ZCAPCNRUCRACDN-UHFFFAOYSA-N 0 0 306.413 4.380 50 30 DIEARN CN(C)c1ccc(/C=N/c2ccccc2Br)cc1 ZINC000000354469 180765367 /nfs/dbraw/zinc/76/53/67/180765367.db2.gz KSKAYQUYABYDPN-GZTJUZNOSA-N 0 0 303.203 4.266 50 30 DIEARN CC(C)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000000483441 180804629 /nfs/dbraw/zinc/80/46/29/180804629.db2.gz NLGROVZXLBACSE-LLVKDONJSA-N 0 0 304.459 4.365 50 30 DIEARN Cc1occc1C(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000000483589 180805119 /nfs/dbraw/zinc/80/51/19/180805119.db2.gz ZWTKDMAINXGZGH-UHFFFAOYSA-N 0 0 314.410 4.433 50 30 DIEARN CC(=O)/C=C/c1ccccc1Oc1c(F)c(F)nc(F)c1F ZINC000000551466 180819866 /nfs/dbraw/zinc/81/98/66/180819866.db2.gz OQNGXAXCGMXUEZ-VOTSOKGWSA-N 0 0 311.234 4.033 50 30 DIEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)o1 ZINC000001056172 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CCCCCCC[C@H]1[NH2+][C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c21 ZINC000002026676 180906739 /nfs/dbraw/zinc/90/67/39/180906739.db2.gz VADYAQMHULVEOU-IAGOWNOFSA-N 0 0 314.429 4.168 50 30 DIEARN N#CCOc1cc(Sc2ccc(Cl)cc2)ccc1[N+](=O)[O-] ZINC000002151285 180912822 /nfs/dbraw/zinc/91/28/22/180912822.db2.gz RDERHFHNGNGAJC-UHFFFAOYSA-N 0 0 320.757 4.302 50 30 DIEARN C=CCn1c(=S)[nH]nc1[C@H](C)Oc1ccc(C(C)C)cc1 ZINC000002536751 180933109 /nfs/dbraw/zinc/93/31/09/180933109.db2.gz DZYYYQRCJZNLLM-LBPRGKRZSA-N 0 0 303.431 4.390 50 30 DIEARN N#Cc1ccsc1NC(=O)CCSc1ccc(Cl)cc1 ZINC000002641954 180942655 /nfs/dbraw/zinc/94/26/55/180942655.db2.gz UEJWIBMEWLOWKI-UHFFFAOYSA-N 0 0 322.842 4.394 50 30 DIEARN N#Cc1c(NC(=O)[C@H]2C[C@H]2c2ccccc2)sc2c1CCCC2 ZINC000002739868 180950937 /nfs/dbraw/zinc/95/09/37/180950937.db2.gz WHYMBBSEBIMASI-GJZGRUSLSA-N 0 0 322.433 4.241 50 30 DIEARN CC(=O)c1cccc(N=Cc2ccc(Br)s2)c1 ZINC000002761143 180952674 /nfs/dbraw/zinc/95/26/74/180952674.db2.gz LKWZWSWCFIMBRB-OVCLIPMQSA-N 0 0 308.200 4.464 50 30 DIEARN CO/N=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000003016053 180977313 /nfs/dbraw/zinc/97/73/13/180977313.db2.gz BXIPUXMREJJVHJ-CXUHLZMHSA-N 0 0 306.705 4.021 50 30 DIEARN CCOc1cc(C#N)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003368119 181012271 /nfs/dbraw/zinc/01/22/71/181012271.db2.gz AEZUKUKSPPOYDF-UHFFFAOYSA-N 0 0 318.716 4.311 50 30 DIEARN C[C@H]1CCc2sc(C(=O)OCc3ccccc3C#N)cc2C1 ZINC000003381184 181013493 /nfs/dbraw/zinc/01/34/93/181013493.db2.gz BPIAYOARYJNCNK-LBPRGKRZSA-N 0 0 311.406 4.102 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1cccc(Cl)c1Cl ZINC000003337776 181007454 /nfs/dbraw/zinc/00/74/54/181007454.db2.gz VZIYNBVYCHKBTR-UHFFFAOYSA-N 0 0 303.144 4.456 50 30 DIEARN N#Cc1cccc(NC(=O)Cc2ccc(Cl)cc2Cl)c1 ZINC000003399817 181014950 /nfs/dbraw/zinc/01/49/50/181014950.db2.gz SNWXWZXJINZABU-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN C[C@@H](C#N)OC(=O)c1cc(-c2cccs2)nc2ccccc21 ZINC000003425456 181018028 /nfs/dbraw/zinc/01/80/28/181018028.db2.gz QEVDHCZESFBGKH-NSHDSACASA-N 0 0 308.362 4.032 50 30 DIEARN C[C@@H](C#N)Sc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000003465739 181024164 /nfs/dbraw/zinc/02/41/64/181024164.db2.gz YSQATPGUTRRYFK-LBPRGKRZSA-N 0 0 324.384 4.078 50 30 DIEARN COC(=O)c1ccc(/C=C2\CCc3c(C)cc(C)cc3C2=O)cc1 ZINC000003582424 181037114 /nfs/dbraw/zinc/03/71/14/181037114.db2.gz IZWOSSORTJMCMW-SFQUDFHCSA-N 0 0 320.388 4.303 50 30 DIEARN CSc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 ZINC000003911097 181057260 /nfs/dbraw/zinc/05/72/60/181057260.db2.gz RUSYPSKSCAWNJM-DHZHZOJOSA-N 0 0 322.385 4.411 50 30 DIEARN C=CCn1cc(C=NN=c2[nH]c3ccccc3[nH]2)c2ccccc21 ZINC000003908688 181056475 /nfs/dbraw/zinc/05/64/75/181056475.db2.gz LOOSKDKKDKXVDK-UDWIEESQSA-N 0 0 315.380 4.150 50 30 DIEARN CCCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCC2 ZINC000004034006 181065135 /nfs/dbraw/zinc/06/51/35/181065135.db2.gz BXMKZEZYLQGQCQ-UHFFFAOYSA-N 0 0 304.397 4.060 50 30 DIEARN C/C(=N/N=C(/C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 ZINC000004017234 181062805 /nfs/dbraw/zinc/06/28/05/181062805.db2.gz 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/nfs/dbraw/zinc/11/21/58/181112158.db2.gz GVOHUMREQHAQIA-GIJQJNRQSA-N 0 0 309.247 4.060 50 30 DIEARN CC(=NN=c1[nH]c2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000004474900 181112259 /nfs/dbraw/zinc/11/22/59/181112259.db2.gz PUUSUCIKMFPDJV-LICLKQGHSA-N 0 0 312.354 4.041 50 30 DIEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccccc1 ZINC000004492018 181114482 /nfs/dbraw/zinc/11/44/82/181114482.db2.gz BVENWVCVKOKWPU-XDHOZWIPSA-N 0 0 310.788 4.280 50 30 DIEARN O=C1N/C(=N\c2ccc3ccccc3c2)S/C1=C/c1ccco1 ZINC000004491829 181114595 /nfs/dbraw/zinc/11/45/95/181114595.db2.gz QOGUPQXCUZQZSV-LFIBNONCSA-N 0 0 320.373 4.324 50 30 DIEARN Cc1nc(-c2ccccc2)nc(N=NCc2cccc(F)c2)c1C ZINC000004595694 181128850 /nfs/dbraw/zinc/12/88/50/181128850.db2.gz PSWKXLQBVRUBDN-CIAFOILYSA-N 0 0 320.371 4.346 50 30 DIEARN C=CCS/C(=N\C#N)S/C=C/C(=O)c1ccccc1F ZINC000004697425 181138394 /nfs/dbraw/zinc/13/83/94/181138394.db2.gz YQODWNOGTYHHFM-RRYROPAKSA-N 0 0 306.387 4.012 50 30 DIEARN Cc1sc2ncnc(N=NCc3ccccc3Cl)c2c1C ZINC000004680324 181136106 /nfs/dbraw/zinc/13/61/06/181136106.db2.gz BNEKPOIOOAWTRI-FBCYGCLPSA-N 0 0 316.817 4.408 50 30 DIEARN CCN1c2ccc(C#N)cc2N(CC)/C1=C\C=N\c1ccccc1 ZINC000004774833 181150554 /nfs/dbraw/zinc/15/05/54/181150554.db2.gz UPUWEUQFKPWPON-DKNDRJFASA-N 0 0 316.408 4.468 50 30 DIEARN Cc1sc(NC(=O)c2ccc(C)c(Cl)c2)c(C#N)c1C ZINC000004815462 181155930 /nfs/dbraw/zinc/15/59/30/181155930.db2.gz ICVFHBAGMIBLRW-UHFFFAOYSA-N 0 0 304.802 4.451 50 30 DIEARN CC(=CC(=O)c1cccnc1)Nc1ccc(Br)cc1 ZINC000004819234 181155881 /nfs/dbraw/zinc/15/58/81/181155881.db2.gz DDQVJFGUKFEFLN-PKNBQFBNSA-N 0 0 317.186 4.043 50 30 DIEARN C/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1 ZINC000004833264 181159259 /nfs/dbraw/zinc/15/92/59/181159259.db2.gz JJCHNJLXFSRZOD-VAWYXSNFSA-N 0 0 308.219 4.022 50 30 DIEARN Oc1ccc2ccccc2c1/C=N/C1=NN(c2ccccc2)CC1 ZINC000004857229 181163969 /nfs/dbraw/zinc/16/39/69/181163969.db2.gz TVHWZXQOPRONJO-KGENOOAVSA-N 0 0 315.376 4.188 50 30 DIEARN CSC1=N/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)S1 ZINC000004845444 181162488 /nfs/dbraw/zinc/16/24/88/181162488.db2.gz SOIZOYMPJFVGKB-UVTDQMKNSA-N 0 0 319.451 4.341 50 30 DIEARN C=CCOc1ccc(NC(=O)CCSc2ccccc2)cc1 ZINC000004857495 181164280 /nfs/dbraw/zinc/16/42/80/181164280.db2.gz BYMDWMSKBNJJCJ-UHFFFAOYSA-N 0 0 313.422 4.372 50 30 DIEARN CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OC ZINC000005017397 181191123 /nfs/dbraw/zinc/19/11/23/181191123.db2.gz LQLTWHWITIUABR-BOPFTXTBSA-N 0 0 312.390 4.423 50 30 DIEARN C=CCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1OC ZINC000005072998 181201130 /nfs/dbraw/zinc/20/11/30/181201130.db2.gz AHAHUDKPTODNTD-ONNFQVAWSA-N 0 0 312.340 4.295 50 30 DIEARN Clc1ccc(CN=Nc2nc(Cl)nc3ccccc32)cc1 ZINC000005280406 181225492 /nfs/dbraw/zinc/22/54/92/181225492.db2.gz JMOVBXPAWPPNLK-GIJQJNRQSA-N 0 0 317.179 4.383 50 30 DIEARN CC(N=Nc1ncnc2sc3c(c21)CCCC3)c1ccccc1 ZINC000005289577 181226657 /nfs/dbraw/zinc/22/66/57/181226657.db2.gz LJJAHAHAFNQWBY-CIAFOILYSA-N 0 0 322.437 4.406 50 30 DIEARN CCc1cc2c(ncnc2N=NCc2cc3ccccc3[nH]2)s1 ZINC000005298244 181227682 /nfs/dbraw/zinc/22/76/82/181227682.db2.gz GJLSWZUPCZYVGT-AWQFTUOYSA-N 0 0 321.409 4.181 50 30 DIEARN N#Cc1cccc(NC(=O)CCSc2ccc(Cl)cc2)c1 ZINC000005456954 181245350 /nfs/dbraw/zinc/24/53/50/181245350.db2.gz GYZGHJMGNJZDMT-UHFFFAOYSA-N 0 0 316.813 4.333 50 30 DIEARN CC[C@@H](C)Nc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005453482 181245525 /nfs/dbraw/zinc/24/55/25/181245525.db2.gz FCKWBGAAFQBCQQ-CYBMUJFWSA-N 0 0 318.424 4.448 50 30 DIEARN N#CCn1nc(-c2ccc(Cl)cc2)c2c1-c1ccccc1C2 ZINC000005517106 181252321 /nfs/dbraw/zinc/25/23/21/181252321.db2.gz RLDSIPZYHAUWRE-UHFFFAOYSA-N 0 0 305.768 4.298 50 30 DIEARN Cc1cc(C)c(C#N)c(SCCCC(=O)c2cccs2)n1 ZINC000005642056 181267389 /nfs/dbraw/zinc/26/73/89/181267389.db2.gz NKSVAGRTOOVDFB-UHFFFAOYSA-N 0 0 316.451 4.387 50 30 DIEARN COc1cc2nc(/N=C/c3cccs3)sc2cc1OC ZINC000005670223 181269714 /nfs/dbraw/zinc/26/97/14/181269714.db2.gz OEEKVOBGQKKHMW-OVCLIPMQSA-N 0 0 304.396 4.126 50 30 DIEARN COc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1OC ZINC000005865957 181291181 /nfs/dbraw/zinc/29/11/81/181291181.db2.gz HIZDNYWRVRLCBC-VQHVLOKHSA-N 0 0 308.333 4.346 50 30 DIEARN Clc1cnc(N=NCc2c[nH]c3ccccc23)c(Cl)c1 ZINC000005904282 181295382 /nfs/dbraw/zinc/29/53/82/181295382.db2.gz WPRFQEJPZPGWGD-FBCYGCLPSA-N 0 0 305.168 4.316 50 30 DIEARN N#Cc1ccc(CSC2=Nc3ccccc3[C@@H]3CC=NN23)cc1 ZINC000006085736 181311407 /nfs/dbraw/zinc/31/14/07/181311407.db2.gz TXFHROWNKVRUGO-KRWDZBQOSA-N 0 0 318.405 4.225 50 30 DIEARN COc1cc(C#N)ccc1OCc1ccc(Cl)cc1Cl ZINC000006181380 181317738 /nfs/dbraw/zinc/31/77/38/181317738.db2.gz OTTAXELCGQCERE-UHFFFAOYSA-N 0 0 308.164 4.453 50 30 DIEARN O=C1Nc2c(cc(Cl)cc2Cl)/C1=N\c1cccc(F)c1 ZINC000006414581 181339382 /nfs/dbraw/zinc/33/93/82/181339382.db2.gz BRJJNWTZPCYEMN-UHFFFAOYSA-N 0 0 309.127 4.205 50 30 DIEARN N#Cc1ccc(COc2ncnc3sc4c(c32)CCCC4)cc1 ZINC000006472258 181343422 /nfs/dbraw/zinc/34/34/22/181343422.db2.gz PSFFTRDAUPUPSE-UHFFFAOYSA-N 0 0 321.405 4.021 50 30 DIEARN Cc1ccc2sc(NC(=O)c3ccc(C#N)cc3)nc2c1C ZINC000006478546 181344466 /nfs/dbraw/zinc/34/44/66/181344466.db2.gz LCSQQDQRMRKGNJ-UHFFFAOYSA-N 0 0 307.378 4.037 50 30 DIEARN CC(=CC(=O)c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006492600 181345635 /nfs/dbraw/zinc/34/56/35/181345635.db2.gz WHVVZYRMMOQYMZ-PKNBQFBNSA-N 0 0 316.744 4.447 50 30 DIEARN CC(=O)Nc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1 ZINC000006590240 181358522 /nfs/dbraw/zinc/35/85/22/181358522.db2.gz OTFLIWYRRZVIGA-UHFFFAOYSA-N 0 0 312.413 4.254 50 30 DIEARN Cc1cc(C(=O)COc2cccc(C#N)c2)c(C)n1CCC(C)C ZINC000006640380 181363660 /nfs/dbraw/zinc/36/36/60/181363660.db2.gz FSRMCEFTGGJBTA-UHFFFAOYSA-N 0 0 324.424 4.284 50 30 DIEARN COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(F)cc3)C2)cc1 ZINC000006646772 181364476 /nfs/dbraw/zinc/36/44/76/181364476.db2.gz FKQAEJNKWCUBPI-CQSZACIVSA-N 0 0 311.356 4.277 50 30 DIEARN C=C(Cl)CSc1nnc(Nc2ccccc2OC)s1 ZINC000006784824 181387686 /nfs/dbraw/zinc/38/76/86/181387686.db2.gz RGPFJKDNNOGVMV-UHFFFAOYSA-N 0 0 313.835 4.135 50 30 DIEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NCc1ccccc1 ZINC000096346466 193614940 /nfs/dbraw/zinc/61/49/40/193614940.db2.gz WOWADPVSWCQLHJ-SJORKVTESA-N 0 0 315.376 4.429 50 30 DIEARN COc1ccc(CCNC(=S)Nc2cc(C)cc(C)c2)cc1 ZINC000008580493 181566093 /nfs/dbraw/zinc/56/60/93/181566093.db2.gz KEJMDYHBSQXUBG-UHFFFAOYSA-N 0 0 314.454 4.252 50 30 DIEARN N#Cc1cccc(NC(=O)c2ccc(SC(F)F)cc2)c1 ZINC000011374328 181690213 /nfs/dbraw/zinc/69/02/13/181690213.db2.gz GOPSJSRWJMWXQQ-UHFFFAOYSA-N 0 0 304.321 4.125 50 30 DIEARN C=CCCC(=O)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 ZINC000011814540 181707706 /nfs/dbraw/zinc/70/77/06/181707706.db2.gz ZMEGCGSVDPZYBJ-UHFFFAOYSA-N 0 0 313.441 4.323 50 30 DIEARN N#Cc1ccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)cc1 ZINC000012810310 181800894 /nfs/dbraw/zinc/80/08/94/181800894.db2.gz LUCXPRYYNXDAKJ-QPEQYQDCSA-N 0 0 313.769 4.407 50 30 DIEARN CNC(=O)c1ccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000013005188 181821805 /nfs/dbraw/zinc/82/18/05/181821805.db2.gz SUMDMETYAUBSIF-VGOFMYFVSA-N 0 0 321.420 4.240 50 30 DIEARN COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O ZINC000013119024 181830410 /nfs/dbraw/zinc/83/04/10/181830410.db2.gz SPMGIQQWRRFVNY-CIAFOILYSA-N 0 0 318.332 4.283 50 30 DIEARN O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1Cl ZINC000013476314 181853969 /nfs/dbraw/zinc/85/39/69/181853969.db2.gz YVXHSTXXAFYIKA-GXDHUFHOSA-N 0 0 314.797 4.232 50 30 DIEARN C=C[C@](C)(O)C[C@@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C ZINC000014654808 181964041 /nfs/dbraw/zinc/96/40/41/181964041.db2.gz ORFNMFQBYRQSRP-XGLAAFNWSA-N 0 0 322.489 4.064 50 30 biogenic,in-vitro DIEARN CC(=O)c1sc(N=NCc2cccc3ccccc32)nc1C ZINC000015229537 181992508 /nfs/dbraw/zinc/99/25/08/181992508.db2.gz XHRVIZNKKLCYRB-VCHYOVAHSA-N 0 0 309.394 4.253 50 30 DIEARN Cc1cc(Nc2ccccc2O)n2c3ccccc3nc2c1C#N ZINC000016946309 182065329 /nfs/dbraw/zinc/06/53/29/182065329.db2.gz NIMDPMSSGYOJOU-UHFFFAOYSA-N 0 0 314.348 4.117 50 30 DIEARN CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C ZINC000018123228 182094134 /nfs/dbraw/zinc/09/41/34/182094134.db2.gz JTIMPGYJTJYYHQ-LBPRGKRZSA-N 0 0 309.413 4.108 50 30 DIEARN C=CCNc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000018995747 182103344 /nfs/dbraw/zinc/10/33/44/182103344.db2.gz XAGUECZWDLGNDG-UHFFFAOYSA-N 0 0 303.287 4.237 50 30 DIEARN Cc1[nH]c2ccc(C(=O)OCc3ccccc3C#N)cc2c1C ZINC000019054313 182104039 /nfs/dbraw/zinc/10/40/39/182104039.db2.gz OMISAPJODLUMGQ-UHFFFAOYSA-N 0 0 304.349 4.013 50 30 DIEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NCc1ccco1 ZINC000020446637 182217818 /nfs/dbraw/zinc/21/78/18/182217818.db2.gz ZIDLABKBJJWHNC-VMPITWQZSA-N 0 0 309.300 4.061 50 30 DIEARN N#Cc1cccc(COC(=O)CCCc2c[nH]c3ccccc23)c1 ZINC000021941541 182299407 /nfs/dbraw/zinc/29/94/07/182299407.db2.gz PSQPGIJGSKXZEN-UHFFFAOYSA-N 0 0 318.376 4.106 50 30 DIEARN N#CCOc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1 ZINC000023150656 182351111 /nfs/dbraw/zinc/35/11/11/182351111.db2.gz QOLGMTXZSKAHRF-UHFFFAOYSA-N 0 0 321.163 4.148 50 30 DIEARN C=C(C)CN(CC)C(=O)c1ccc(-n2cnc3ccccc32)cc1 ZINC000023242673 182353636 /nfs/dbraw/zinc/35/36/36/182353636.db2.gz UWMKEQYPZQVOFO-UHFFFAOYSA-N 0 0 319.408 4.064 50 30 DIEARN C[C@@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1cccs1 ZINC000040103389 183034947 /nfs/dbraw/zinc/03/49/47/183034947.db2.gz YGGCRDASGVYYEZ-SECBINFHSA-N 0 0 305.790 4.156 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)o1 ZINC000040139816 183039365 /nfs/dbraw/zinc/03/93/65/183039365.db2.gz FRYBTUIQHFKFSS-DHZHZOJOSA-N 0 0 319.360 4.458 50 30 DIEARN C=C(C)COc1ccc(/C=C2/c3ccccc3NC2=O)cc1OC ZINC000040309915 183053618 /nfs/dbraw/zinc/05/36/18/183053618.db2.gz DCVFIOFLUCTDBA-YBEGLDIGSA-N 0 0 321.376 4.143 50 30 biogenic DIEARN Cc1ccc(-c2noc([C@H](C)Oc3ccc(C#N)cc3)n2)cc1F ZINC000109507216 194269810 /nfs/dbraw/zinc/26/98/10/194269810.db2.gz JJCWXTFHYUAOHQ-LBPRGKRZSA-N 0 0 323.327 4.196 50 30 DIEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)c(C)c1 ZINC000053944001 183916998 /nfs/dbraw/zinc/91/69/98/183916998.db2.gz LXOARVWBXJLACC-UHFFFAOYSA-N 0 0 318.376 4.225 50 30 DIEARN C=CCN(CC=C)C(=O)c1cccc(NCc2cccs2)c1 ZINC000055325468 183979676 /nfs/dbraw/zinc/97/96/76/183979676.db2.gz FBYLDLPCAFFGRR-UHFFFAOYSA-N 0 0 312.438 4.174 50 30 DIEARN Oc1ccc(Br)cc1/C=N/CCCc1ccccc1 ZINC000057411982 184037425 /nfs/dbraw/zinc/03/74/25/184037425.db2.gz ANXMIBBSPZOXMO-LDADJPATSA-N 0 0 318.214 4.206 50 30 DIEARN Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)o1 ZINC000058439054 184118267 /nfs/dbraw/zinc/11/82/67/184118267.db2.gz ZKALRZFJYKDDKE-UHFFFAOYSA-N 0 0 323.377 4.144 50 30 DIEARN COc1cc(Nc2c(C#N)cnc3c(F)cccc32)cc(OC)c1 ZINC000064438815 184296915 /nfs/dbraw/zinc/29/69/15/184296915.db2.gz OQYMROHMKUBSTB-UHFFFAOYSA-N 0 0 323.327 4.006 50 30 DIEARN CCc1cccc(Nc2c(C#N)cnc3cc(OC)ccc32)c1 ZINC000064438716 184296927 /nfs/dbraw/zinc/29/69/27/184296927.db2.gz WYMROOHQEKFMBX-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN CCc1cccc(Nc2c(C#N)cnc3c(OC)cccc32)c1 ZINC000064438732 184296970 /nfs/dbraw/zinc/29/69/70/184296970.db2.gz FZTITGAJOATYLJ-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN N#Cc1cnc2ccc(Cl)cc2c1Nc1ccc2c(c1)OCO2 ZINC000064438678 184296992 /nfs/dbraw/zinc/29/69/92/184296992.db2.gz MNUZDDMFDFKKCI-UHFFFAOYSA-N 0 0 323.739 4.232 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2Nc1ccc(C)c(C)c1 ZINC000064438702 184297125 /nfs/dbraw/zinc/29/71/25/184297125.db2.gz HYWMRIUANVOJMV-UHFFFAOYSA-N 0 0 303.365 4.476 50 30 DIEARN CCOc1ccc(Nc2c(C#N)cnc3cc(OC)ccc32)cc1 ZINC000064438708 184297266 /nfs/dbraw/zinc/29/72/66/184297266.db2.gz WWJGYGZAWZFMNH-UHFFFAOYSA-N 0 0 319.364 4.257 50 30 DIEARN O=C(ON=C1c2ccccc2-c2ccccc21)c1ccccc1F ZINC000000208796 256511888 /nfs/dbraw/zinc/51/18/88/256511888.db2.gz JPYCZGOGXNEFTQ-UHFFFAOYSA-N 0 0 317.319 4.416 50 30 DIEARN C=CCn1c2ccc3ccccc3c2s/c1=N\C(=O)C(C)C ZINC000100909765 256566297 /nfs/dbraw/zinc/56/62/97/256566297.db2.gz MEVGVASFWOIOPM-HNENSFHCSA-N 0 0 310.422 4.125 50 30 DIEARN N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000100914380 256566453 /nfs/dbraw/zinc/56/64/53/256566453.db2.gz AEVRSXAVFKVMKK-UDWIEESQSA-N 0 0 317.304 4.477 50 30 DIEARN Oc1ccc(C=NN=C2c3ccccc3Cc3ccccc32)cc1 ZINC000252678609 256615828 /nfs/dbraw/zinc/61/58/28/256615828.db2.gz GDOBCONATYDXMI-UHFFFAOYSA-N 0 0 312.372 4.168 50 30 DIEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccccc1)O[C@@H](C)C2 ZINC000096766182 257212102 /nfs/dbraw/zinc/21/21/02/257212102.db2.gz YGZQBKMEDZBZTP-CMUBDUJZSA-N 0 0 308.377 4.305 50 30 DIEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C\c2cccs2)cc1 ZINC000097053715 257212194 /nfs/dbraw/zinc/21/21/94/257212194.db2.gz LHLKMBAQGOLAFD-KTKRTIGZSA-N 0 0 314.410 4.174 50 30 DIEARN Cc1[nH]c(C#N)cc1-c1ccccc1C(=O)N(C(C)C)C(C)C ZINC000426531531 257247367 /nfs/dbraw/zinc/24/73/67/257247367.db2.gz DNJCKZCPJCDBIF-UHFFFAOYSA-N 0 0 309.413 4.121 50 30 DIEARN O=C(Nc1ccc(OCC(F)(F)F)c(Cl)c1)[C@@H]1CCCO1 ZINC000330033046 257260524 /nfs/dbraw/zinc/26/05/24/257260524.db2.gz VUAIHIIQLBPAIW-NSHDSACASA-N 0 0 323.698 4.048 50 30 DIEARN C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000000453583 257262442 /nfs/dbraw/zinc/26/24/42/257262442.db2.gz OLXBILYXLRSQKM-UHFFFAOYSA-N 0 0 314.356 4.344 50 30 DIEARN O=C(N[C@H]1CCCc2ccccc21)c1cc2nc[nH]c2cc1F ZINC000328592531 257264785 /nfs/dbraw/zinc/26/47/85/257264785.db2.gz BGOACSMQEHHGPG-HNNXBMFYSA-N 0 0 309.344 4.084 50 30 DIEARN CC1(C(=O)NC[C@@H](c2ccc(Cl)cc2)n2ccnc2)CCC1 ZINC000328592376 257264862 /nfs/dbraw/zinc/26/48/62/257264862.db2.gz LAWLPRABNNQJMK-HNNXBMFYSA-N 0 0 317.820 4.273 50 30 DIEARN C[C@@](O)(C(=O)Nc1ccc2nc(C3CC3)sc2c1)C1CCC1 ZINC000328595182 257265256 /nfs/dbraw/zinc/26/52/56/257265256.db2.gz NGMGDNTVPLKKFL-KRWDZBQOSA-N 0 0 316.426 4.313 50 30 DIEARN C/C(=N\OCO/N=C(/C)c1cccc(F)c1)c1cccc(F)c1 ZINC000012378738 331529435 /nfs/dbraw/zinc/52/94/35/331529435.db2.gz CGCOYXUHWFANJS-AYRZQKSOSA-N 0 0 318.323 4.104 50 30 DIEARN COc1cc(C(=O)/C=C\c2ccsc2)ccc1OC(F)F ZINC000096759016 332189129 /nfs/dbraw/zinc/18/91/29/332189129.db2.gz ASOGHBGBKCRLFP-RQOWECAXSA-N 0 0 310.321 4.254 50 30 DIEARN C[C@H](NC(=O)[C@@H](C)c1cncnc1)c1ccc2c(c1)CCCC2 ZINC000330296215 336137040 /nfs/dbraw/zinc/13/70/40/336137040.db2.gz JYZOTNGRNUXYNZ-KBPBESRZSA-N 0 0 309.413 4.177 50 30 DIEARN C=C(C)COc1cccc(CN(C)[C@@H](C)c2nccs2)c1 ZINC000055575518 518618768 /nfs/dbraw/zinc/61/87/68/518618768.db2.gz HKGGUYYPXNWUDJ-AWEZNQCLSA-N 0 0 302.443 4.291 50 30 DIEARN C=C1C[C@H](C(C)(C)COC(=O)NC2CCCCC2)O[C@@H](C)C1 ZINC000000171900 518666478 /nfs/dbraw/zinc/66/64/78/518666478.db2.gz QYNUYPFPYLPAJT-GOEBONIOSA-N 0 0 309.450 4.195 50 30 DIEARN C=CCCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 ZINC000014947778 518691943 /nfs/dbraw/zinc/69/19/43/518691943.db2.gz ZOANHSMOIIIYEZ-OAHLLOKOSA-N 0 0 307.384 4.102 50 30 DIEARN C=CCN(Cc1ccc2ccccc2n1)Cc1ccccc1OC ZINC000055343704 518783622 /nfs/dbraw/zinc/78/36/22/518783622.db2.gz VPHJUGDZJDSHRR-UHFFFAOYSA-N 0 0 318.420 4.432 50 30 DIEARN CC(C)(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@@H]3CCC1 ZINC000026907355 519054339 /nfs/dbraw/zinc/05/43/39/519054339.db2.gz YVUGUXFUALDTOD-GOSISDBHSA-N 0 0 307.441 4.155 50 30 DIEARN C=CCSc1nc2ccccc2n1C(=O)Cc1ccccc1 ZINC000013633282 519081661 /nfs/dbraw/zinc/08/16/61/519081661.db2.gz JKYOOKLORQIXGM-UHFFFAOYSA-N 0 0 308.406 4.197 50 30 DIEARN C=CCc1ccccc1OCCOc1ccc(Cl)cc1C=O ZINC000002997805 519145505 /nfs/dbraw/zinc/14/55/05/519145505.db2.gz NTZYMVAAZXWBFW-UHFFFAOYSA-N 0 0 316.784 4.339 50 30 DIEARN CC(C)CCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000066544803 519637433 /nfs/dbraw/zinc/63/74/33/519637433.db2.gz LUZOLCFGWAQKAX-OAHLLOKOSA-N 0 0 323.421 4.294 50 30 DIEARN CC(C)c1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1 ZINC000004477903 519834275 /nfs/dbraw/zinc/83/42/75/519834275.db2.gz RCAWFGIKVPKDHG-UDWIEESQSA-N 0 0 317.396 4.108 50 30 DIEARN CCCOc1ccc(CN=NC(=S)Nc2ccccc2)cc1 ZINC000005333235 520322408 /nfs/dbraw/zinc/32/24/08/520322408.db2.gz KRFWVMUMWYXBFX-AQTBWJFISA-N 0 0 313.426 4.207 50 30 DIEARN CCOC(=O)/C(=C/c1ccc(-c2ccccc2Cl)o1)C(C)=O ZINC000000358589 520392261 /nfs/dbraw/zinc/39/22/61/520392261.db2.gz BYIGRGFDKDTEBM-GXDHUFHOSA-N 0 0 318.756 4.136 50 30 DIEARN COc1ccc(/C=C/C(=O)CCc2c[nH]c3ccccc23)cc1 ZINC000000351652 523386219 /nfs/dbraw/zinc/38/62/19/523386219.db2.gz SUQDGVBWPDXPCR-UXBLZVDNSA-N 0 0 305.377 4.392 50 30 biogenic DIEARN COc1ccc(/C=C2/CCC(=C3SCCS3)C2=O)cc1 ZINC000033426825 523408441 /nfs/dbraw/zinc/40/84/41/523408441.db2.gz RRYRAWQVLPPSES-BENRWUELSA-N 0 0 304.436 4.133 50 30 DIEARN COc1ccc(/C=C\C(=O)c2cc3c(nc2C)CCCC3)cc1 ZINC000033391190 523432621 /nfs/dbraw/zinc/43/26/21/523432621.db2.gz KVTSAVBQFNTUOJ-XFXZXTDPSA-N 0 0 307.393 4.174 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)c1cccc([N+](=O)[O-])c1 ZINC000031850093 524035354 /nfs/dbraw/zinc/03/53/54/524035354.db2.gz NQUSRCYOYKQRAC-PDGQHHTCSA-N 0 0 322.364 4.089 50 30 DIEARN COc1cccc(C(=O)C=CNc2cccc(Cl)c2C)c1 ZINC000000474936 525779031 /nfs/dbraw/zinc/77/90/31/525779031.db2.gz VUJPOHJLQFOUPX-MDZDMXLPSA-N 0 0 301.773 4.466 50 30 DIEARN N#C[C@@H](Sc1nnc(Cc2cccs2)o1)C1CCCCC1 ZINC000071908692 526497258 /nfs/dbraw/zinc/49/72/58/526497258.db2.gz SNDYVHHNDZCGCP-CYBMUJFWSA-N 0 0 319.455 4.286 50 30 DIEARN N#C[C@H](C(=O)CCc1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000078979053 526504166 /nfs/dbraw/zinc/50/41/66/526504166.db2.gz VOKQJCGDZMITLC-LBPRGKRZSA-N 0 0 319.191 4.197 50 30 DIEARN Cc1noc(C)c1CNc1cccc(C#Cc2cccs2)c1 ZINC000026782956 526519038 /nfs/dbraw/zinc/51/90/38/526519038.db2.gz JMIHPEITBFQCNZ-UHFFFAOYSA-N 0 0 308.406 4.365 50 30 DIEARN Cc1noc2c1[C@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033026383 526676762 /nfs/dbraw/zinc/67/67/62/526676762.db2.gz ILWZDBGJAXAXHY-KRWDZBQOSA-N 0 0 322.408 4.492 50 30 DIEARN O=C1C[C@H]2/C(=C/c3ccccc3)C(=O)C[C@H]2/C1=C/c1ccccc1 ZINC000025758800 527034304 /nfs/dbraw/zinc/03/43/04/527034304.db2.gz AZMQSFWFNGKQPI-RWEHMDPVSA-N 0 0 314.384 4.332 50 30 DIEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(C#N)cc1 ZINC000007980458 563718132 /nfs/dbraw/zinc/71/81/32/563718132.db2.gz DFZIQSUMPVHDCS-UHFFFAOYSA-N 0 0 316.813 4.102 50 30 DIEARN CC(=O)Nc1ccc(/N=C/c2ccc(Br)s2)cc1 ZINC000000062475 563504773 /nfs/dbraw/zinc/50/47/73/563504773.db2.gz YVFAUXHUSQZLOR-OVCLIPMQSA-N 0 0 323.215 4.220 50 30 DIEARN N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccs1 ZINC000000102988 563217358 /nfs/dbraw/zinc/21/73/58/563217358.db2.gz VUURSDXDRMJMQK-CQSZACIVSA-N 0 0 314.797 4.421 50 30 DIEARN O=C1c2ccccc2C(=O)C(Oc2ccccc2Cl)=C1Cl ZINC000000163523 563226448 /nfs/dbraw/zinc/22/64/48/563226448.db2.gz CRPGDSHQWRWYFO-UHFFFAOYSA-N 0 0 319.143 4.248 50 30 DIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000000210607 563231177 /nfs/dbraw/zinc/23/11/77/563231177.db2.gz AEQIPTUZFTVYQY-QUCCMNQESA-N 0 0 320.388 4.006 50 30 DIEARN Oc1ccc2ccccc2c1/C=N/c1cccc2nsnc21 ZINC000000272105 563235564 /nfs/dbraw/zinc/23/55/64/563235564.db2.gz OZEIWQDOZYBVKI-VCHYOVAHSA-N 0 0 305.362 4.301 50 30 DIEARN COc1ccc2c(c1)C(=O)/C(=C/C=C/c1ccccc1OC)CC2 ZINC000000480566 563262473 /nfs/dbraw/zinc/26/24/73/563262473.db2.gz DBFZKVNIRCVOBU-NQLWTVTNSA-N 0 0 320.388 4.473 50 30 DIEARN CCN=C1Nc2ccc(Cl)cc2[C@@](C)(c2ccccc2)O1 ZINC000002016093 563297525 /nfs/dbraw/zinc/29/75/25/563297525.db2.gz IBYCYJFUEJQSMK-QGZVFWFLSA-N 0 0 300.789 4.422 50 30 investigational DIEARN CCCCCCC[C@@H]1[NH2+][C@@H](C(=O)[O-])Cc2c3ccccc3[nH]c21 ZINC000002026673 563298433 /nfs/dbraw/zinc/29/84/33/563298433.db2.gz VADYAQMHULVEOU-DLBZAZTESA-N 0 0 314.429 4.168 50 30 DIEARN CCCCCCCCn1nnnc1NCc1ccc(Cl)cc1 ZINC000002518842 563307264 /nfs/dbraw/zinc/30/72/64/563307264.db2.gz YQYOHHAITWUHGO-UHFFFAOYSA-N 0 0 321.856 4.299 50 30 DIEARN CCCCCCCCC(=O)Nc1sc(C)c(CC)c1C(N)=O ZINC000002739968 563311887 /nfs/dbraw/zinc/31/18/87/563311887.db2.gz DZHCOEIZKPBWCO-UHFFFAOYSA-N 0 0 324.490 4.407 50 30 DIEARN C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000005123707 563328858 /nfs/dbraw/zinc/32/88/58/563328858.db2.gz QXEGZPKORQDASA-CQSZACIVSA-N 0 0 310.422 4.013 50 30 DIEARN CCOc1ccc(CNc2cc(Cl)ccc2C#N)cc1OC ZINC000097393564 563346104 /nfs/dbraw/zinc/34/61/04/563346104.db2.gz FRERONOCMHQTKL-UHFFFAOYSA-N 0 0 316.788 4.231 50 30 DIEARN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(C#N)cc1 ZINC000013463999 563358479 /nfs/dbraw/zinc/35/84/79/563358479.db2.gz FHRNJIPPVQTXLM-MFOYZWKCSA-N 0 0 321.767 4.018 50 30 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C[C@H]1CCc2c(C#N)c(NC(=O)c3cccs3)sc2C1 ZINC000000156854 563644639 /nfs/dbraw/zinc/64/46/39/563644639.db2.gz XOMQHDOOVORQQY-VIFPVBQESA-N 0 0 302.424 4.058 50 30 DIEARN CC(Nc1ccc2ccccc2c1)=C1C(=O)CC(C)(C)CC1=O ZINC000000504198 563654526 /nfs/dbraw/zinc/65/45/26/563654526.db2.gz SIAWSKHAMBXEPI-UHFFFAOYSA-N 0 0 307.393 4.484 50 30 DIEARN N#C[C@H](Cc1ccccc1OC(F)F)c1nc2ccccc2[nH]1 ZINC000000504167 563654539 /nfs/dbraw/zinc/65/45/39/563654539.db2.gz OCDDPFQXHFYTLX-LBPRGKRZSA-N 0 0 313.307 4.014 50 30 DIEARN CCCCCCCCNC(=O)/C=C\c1ccc(OC)c(OC)c1 ZINC000102249897 563658900 /nfs/dbraw/zinc/65/89/00/563658900.db2.gz LPIGAIMWXCVOJB-QBFSEMIESA-N 0 0 319.445 4.194 50 30 DIEARN CN(C)c1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3N)C2)cc1 ZINC000102648565 563661161 /nfs/dbraw/zinc/66/11/61/563661161.db2.gz VZWFDGYYFHESAV-OAZPQLMHSA-N 0 0 321.424 4.427 50 30 DIEARN N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1 ZINC000000519943 563662635 /nfs/dbraw/zinc/66/26/35/563662635.db2.gz PUEDVHMLVSIAOO-UHFFFAOYSA-N 0 0 307.740 4.461 50 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563838065 /nfs/dbraw/zinc/83/80/65/563838065.db2.gz XAFNJXXYRGOFKV-UHFFFAOYSA-N 0 0 303.308 4.172 50 30 DIEARN C#CC(CC)(CC)NC(=O)c1sc2ccccc2c1Cl ZINC000000066854 563839784 /nfs/dbraw/zinc/83/97/84/563839784.db2.gz IIIUBPDZRDAEHA-UHFFFAOYSA-N 0 0 305.830 4.477 50 30 DIEARN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@@](C)(CC[C@H]3C(C)(C)CCC[C@@]32C)O1 ZINC000015165164 563840010 /nfs/dbraw/zinc/84/00/10/563840010.db2.gz NDROUXDZPPPVIM-UPWFSPPHSA-N 0 0 320.473 4.037 50 30 DIEARN C=CCn1c2ccccc2nc1NCc1c[nH]c2ccccc12 ZINC000000520706 563840446 /nfs/dbraw/zinc/84/04/46/563840446.db2.gz WKTFPOCDDBYKAJ-UHFFFAOYSA-N 0 0 302.381 4.316 50 30 DIEARN O=C1Nc2ccc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O1 ZINC000000018097 563840462 /nfs/dbraw/zinc/84/04/62/563840462.db2.gz XPOQHMRABVBWPR-CYBMUJFWSA-N 0 0 315.678 4.073 50 30 in-vitro DIEARN C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1 ZINC000000289763 563840744 /nfs/dbraw/zinc/84/07/44/563840744.db2.gz RLOYZRXJORMUGM-UHFFFAOYSA-N 0 0 313.426 4.182 50 30 DIEARN C=CCc1cc(C=O)cc(OCC)c1OCc1ccccc1C#N ZINC000000566078 563840752 /nfs/dbraw/zinc/84/07/52/563840752.db2.gz JREBALXMQPZLBU-UHFFFAOYSA-N 0 0 321.376 4.077 50 30 DIEARN Ic1ccc(/N=C/c2cccs2)cc1 ZINC000017381078 563848018 /nfs/dbraw/zinc/84/80/18/563848018.db2.gz AXXRFOLDVVCDEN-MDWZMJQESA-N 0 0 313.163 4.103 50 30 DIEARN CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@@H]2CCC1=O ZINC000254757654 563850236 /nfs/dbraw/zinc/85/02/36/563850236.db2.gz FKWFYNPPMCRLHM-ORPDJEOSSA-N 0 0 304.430 4.012 50 30 DIEARN CC(C)c1ccc(/C(=C2/C(=O)c3ccccc3N2C)[N+](=O)[O-])cc1 ZINC000075286514 563862653 /nfs/dbraw/zinc/86/26/53/563862653.db2.gz GBWWDBVURTUNDO-ISLYRVAYSA-N 0 0 322.364 4.088 50 30 DIEARN CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1 ZINC000035585406 563872945 /nfs/dbraw/zinc/87/29/45/563872945.db2.gz WCKDXLCVMCFDHX-UHFFFAOYSA-N 0 0 321.424 4.260 50 30 DIEARN C#Cc1cccc(NC(=O)Cc2csc(-c3ccsc3)n2)c1 ZINC000012999500 563874487 /nfs/dbraw/zinc/87/44/87/563874487.db2.gz ATLJBEGCDVFFHL-UHFFFAOYSA-N 0 0 324.430 4.034 50 30 DIEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccccc2c1 ZINC000013004958 563875072 /nfs/dbraw/zinc/87/50/72/563875072.db2.gz WWQYJXSCWOWGGI-CQSZACIVSA-N 0 0 317.344 4.084 50 30 DIEARN C=C(C)COc1cccc(C(=O)Nc2ccc(F)cc2F)c1 ZINC000008570597 563895795 /nfs/dbraw/zinc/89/57/95/563895795.db2.gz LMXQHBXHFDDWJK-UHFFFAOYSA-N 0 0 303.308 4.172 50 30 DIEARN C=CCSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C ZINC000007005376 563901000 /nfs/dbraw/zinc/90/10/00/563901000.db2.gz NSQRZOWIBVOJDM-UHFFFAOYSA-N 0 0 322.433 4.281 50 30 DIEARN COc1cc(C#N)ccc1OCc1csc(-c2ccccc2)n1 ZINC000007470588 563906590 /nfs/dbraw/zinc/90/65/90/563906590.db2.gz SNYXAMCSVQZMEF-UHFFFAOYSA-N 0 0 322.389 4.269 50 30 DIEARN CC(C)=C(F)C(=O)Nc1cccc(OCc2cccc(C#N)c2)c1 ZINC000089914035 563912219 /nfs/dbraw/zinc/91/22/19/563912219.db2.gz RTBGHAPIFLYMGJ-UHFFFAOYSA-N 0 0 324.355 4.339 50 30 DIEARN CC(C)(C)OC(=O)Cc1cccc(NCC(C)(C)CCC#N)c1 ZINC000170642710 563915681 /nfs/dbraw/zinc/91/56/81/563915681.db2.gz XRRQCFGSZJJCLZ-UHFFFAOYSA-N 0 0 316.445 4.313 50 30 DIEARN COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O ZINC000002161535 563916739 /nfs/dbraw/zinc/91/67/39/563916739.db2.gz VCIVWQWVRSZILN-ZTPSMGMTSA-N 0 0 320.344 4.019 50 30 biogenic DIEARN O=[N+]([O-])c1cc(C=Nc2cc(Cl)ccc2O)ccc1Cl ZINC000252596714 563917431 /nfs/dbraw/zinc/91/74/31/563917431.db2.gz CLURVFGXBGNBKA-UHFFFAOYSA-N 0 0 311.124 4.358 50 30 DIEARN C=CCc1cccc(C=Nc2nc3ccccc3n2CC)c1O ZINC000252598479 563917442 /nfs/dbraw/zinc/91/74/42/563917442.db2.gz DBNNLWSXIUPUEA-UHFFFAOYSA-N 0 0 305.381 4.241 50 30 DIEARN O=C(NCc1ccccc1)c1ccc(N=Cc2cccs2)cc1 ZINC000252607881 563917518 /nfs/dbraw/zinc/91/75/18/563917518.db2.gz HGANQBOLRKNTNI-UHFFFAOYSA-N 0 0 320.417 4.429 50 30 DIEARN CC(C)N1C(=O)/C(=C/c2ccncc2)SC1=Nc1ccccc1 ZINC000252601445 563917587 /nfs/dbraw/zinc/91/75/87/563917587.db2.gz FATMJMGYCJLCNR-SGOMUCOWSA-N 0 0 323.421 4.094 50 30 DIEARN CSCCc1ccc(NCc2ccc(C#N)cc2F)cc1 ZINC000170682363 563917704 /nfs/dbraw/zinc/91/77/04/563917704.db2.gz LITWXDNMOPAAEC-UHFFFAOYSA-N 0 0 300.402 4.215 50 30 DIEARN CN(C)c1ccc(C=Nc2ccccc2Br)cc1 ZINC000252617417 563918031 /nfs/dbraw/zinc/91/80/31/563918031.db2.gz KSKAYQUYABYDPN-UHFFFAOYSA-N 0 0 303.203 4.266 50 30 DIEARN COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3o2)cc1 ZINC000007716028 563918108 /nfs/dbraw/zinc/91/81/08/563918108.db2.gz FESWWSBNFLPPLT-DHZHZOJOSA-N 0 0 308.333 4.346 50 30 DIEARN COc1cc(C=Nc2ccc3ncccc3c2)cc(OC)c1OC ZINC000252620467 563918463 /nfs/dbraw/zinc/91/84/63/563918463.db2.gz MEPIBJHDYDATKP-UHFFFAOYSA-N 0 0 322.364 4.011 50 30 DIEARN O=C(Nc1ccccc1)ON=C(c1ccccc1)c1ccncc1 ZINC000252633766 563920135 /nfs/dbraw/zinc/92/01/35/563920135.db2.gz WGJBIOXTONBQRO-UHFFFAOYSA-N 0 0 317.348 4.083 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252694405 563920412 /nfs/dbraw/zinc/92/04/12/563920412.db2.gz KCZCIYZKSLLNNH-PLXZSXFXSA-N 0 0 322.876 4.446 50 30 biogenic DIEARN CCCCOc1c(OC)cccc1-c1nc2cc(C#N)ccc2[nH]1 ZINC000055061168 563926084 /nfs/dbraw/zinc/92/60/84/563926084.db2.gz ZBLJMFGUUFGEQS-UHFFFAOYSA-N 0 0 321.380 4.289 50 30 DIEARN CCOP(=O)(OCC)[C@H](/N=C/c1ccccc1)C(F)(F)F ZINC000002345337 563926153 /nfs/dbraw/zinc/92/61/53/563926153.db2.gz XMQFBXHNFMDJSJ-VAKHEIKFSA-N 0 0 323.251 4.260 50 30 DIEARN N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCCC2 ZINC000000035617 563926462 /nfs/dbraw/zinc/92/64/62/563926462.db2.gz QOCCNNORCIBCEA-UHFFFAOYSA-N 0 0 324.449 4.460 50 30 DIEARN C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@H]1CCC2=O ZINC000253499557 563926557 /nfs/dbraw/zinc/92/65/57/563926557.db2.gz JLTXGDODGVGDDX-ANOHPKFUSA-N 0 0 313.441 4.061 50 30 biogenic DIEARN N#Cc1ccc(-c2csc(-c3ccc4c(c3)OCCO4)n2)cc1 ZINC000000105605 563926596 /nfs/dbraw/zinc/92/65/96/563926596.db2.gz MDECOZFGDFEQFY-UHFFFAOYSA-N 0 0 320.373 4.120 50 30 DIEARN Cc1ccc(CNc2oc(-c3ccc(C)cc3)nc2C#N)cc1 ZINC000000071066 563926602 /nfs/dbraw/zinc/92/66/02/563926602.db2.gz ZNKOGEGXHOAHNI-UHFFFAOYSA-N 0 0 303.365 4.442 50 30 DIEARN COC(=O)c1sc(SC)c(C#N)c1-c1cccc(Cl)c1 ZINC000000124850 563926625 /nfs/dbraw/zinc/92/66/25/563926625.db2.gz OTGJLNFWPCWHGI-UHFFFAOYSA-N 0 0 323.826 4.449 50 30 DIEARN N#Cc1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC2 ZINC000000134157 563926640 /nfs/dbraw/zinc/92/66/40/563926640.db2.gz CRRDEXSVCKPLSS-UHFFFAOYSA-N 0 0 317.801 4.406 50 30 DIEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC(C)C ZINC000000536216 563927174 /nfs/dbraw/zinc/92/71/74/563927174.db2.gz HVFOPCXBMXAEPY-UHFFFAOYSA-N 0 0 306.413 4.298 50 30 DIEARN N#Cc1ccccc1C(=O)N1CCCC[C@H]1c1cccc(F)c1 ZINC000077320624 563927639 /nfs/dbraw/zinc/92/76/39/563927639.db2.gz NAEGPVMNOZOCFV-SFHVURJKSA-N 0 0 308.356 4.065 50 30 DIEARN Cc1ccccc1Oc1ncccc1CNc1cc(C#N)ccn1 ZINC000067741666 563928221 /nfs/dbraw/zinc/92/82/21/563928221.db2.gz WHGZENQNSYDDOM-UHFFFAOYSA-N 0 0 316.364 4.061 50 30 DIEARN CC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(C)C)cc1)C2=O ZINC000012862486 563928923 /nfs/dbraw/zinc/92/89/23/563928923.db2.gz NXFOYRLLQACSBO-GRSHGNNSSA-N 0 0 322.360 4.352 50 30 biogenic DIEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCCCCC1 ZINC000096346541 563936486 /nfs/dbraw/zinc/93/64/86/563936486.db2.gz SOBAOASHHCBPLX-HZPDHXFCSA-N 0 0 307.397 4.198 50 30 DIEARN O=C1c2ccc(SC(F)F)cc2CC/C1=C/c1csnn1 ZINC000096402732 563936599 /nfs/dbraw/zinc/93/65/99/563936599.db2.gz OXTPRZIBRAICTP-UITAMQMPSA-N 0 0 324.377 4.065 50 30 DIEARN CC(C)Oc1ccc(/C=C2/CCc3cc(O)ccc3C2=O)cc1 ZINC000096402689 563936684 /nfs/dbraw/zinc/93/66/84/563936684.db2.gz KXXXERUSNFOLQT-WJDWOHSUSA-N 0 0 308.377 4.392 50 30 DIEARN N#C[C@H]1CCC[C@@H](Nc2ccccc2OCc2cscn2)C1 ZINC000225577170 563938057 /nfs/dbraw/zinc/93/80/57/563938057.db2.gz PPXINNCFLHJRBP-UONOGXRCSA-N 0 0 313.426 4.216 50 30 DIEARN N#Cc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 ZINC000002645352 563940044 /nfs/dbraw/zinc/94/00/44/563940044.db2.gz SWKIWOZAHBOPJU-UHFFFAOYSA-N 0 0 312.372 4.078 50 30 DIEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)C3CCCC3)sc2C1 ZINC000002747206 563940510 /nfs/dbraw/zinc/94/05/10/563940510.db2.gz GKGDVTKDJUFNGN-LLVKDONJSA-N 0 0 302.443 4.263 50 30 DIEARN C=C[C@@H]1CC[C@]2(c3ccccc3)CC(=O)N(Cc3ccccc3)[C@@H]12 ZINC000230209595 563942031 /nfs/dbraw/zinc/94/20/31/563942031.db2.gz FJBZXXIOWKKYCU-BVYCBKJFSA-N 0 0 317.432 4.322 50 30 DIEARN CCCCCC#C[C@@]1(O)c2ccccc2C(=O)N1c1ccccc1 ZINC000003128714 563942287 /nfs/dbraw/zinc/94/22/87/563942287.db2.gz NZNBKXNINNAPDS-OAQYLSRUSA-N 0 0 319.404 4.076 50 30 DIEARN CC(C)Oc1cccc(CN=NC(=S)Nc2ccccc2)c1 ZINC000004136690 563945350 /nfs/dbraw/zinc/94/53/50/563945350.db2.gz KPQHOXGIFMCXFQ-LDADJPATSA-N 0 0 313.426 4.206 50 30 DIEARN CC[C@@H](NC(=S)NCc1ccc(F)cc1)c1ccccc1 ZINC000008079087 563946528 /nfs/dbraw/zinc/94/65/28/563946528.db2.gz XVINKGCPRSZZLX-MRXNPFEDSA-N 0 0 302.418 4.352 50 30 DIEARN Cc1ccc(Nc2nnc(SCCC#N)s2)cc1Cl ZINC000008354379 563948011 /nfs/dbraw/zinc/94/80/11/563948011.db2.gz OQOMPLIMWJKQJH-UHFFFAOYSA-N 0 0 310.835 4.249 50 30 DIEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(C)s2)c1C ZINC000008321405 563947824 /nfs/dbraw/zinc/94/78/24/563947824.db2.gz JNUASKWAOSYXGS-CMDGGOBGSA-N 0 0 317.410 4.074 50 30 DIEARN CC(=CC(=O)[C@@H](C#N)c1nc(C)cs1)c1ccccc1Cl ZINC000067600432 563949627 /nfs/dbraw/zinc/94/96/27/563949627.db2.gz JNYUWLCYLMMAKO-PGJNLMOESA-N 0 0 316.813 4.385 50 30 DIEARN COc1ccc(-n2ccnc2SCc2ccccc2C#N)cc1 ZINC000008706466 563949917 /nfs/dbraw/zinc/94/99/17/563949917.db2.gz LQMSLFAPFFLRAO-UHFFFAOYSA-N 0 0 321.405 4.045 50 30 DIEARN CN(CCC#N)C(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000008773145 563950788 /nfs/dbraw/zinc/95/07/88/563950788.db2.gz BXMDCUNAJMCIES-UHFFFAOYSA-N 0 0 311.410 4.021 50 30 aggregator DIEARN C=CCc1ccc(OC)c(O[C@@H](C)c2nc3ccccc3[nH]2)c1 ZINC000076555426 563960785 /nfs/dbraw/zinc/96/07/85/563960785.db2.gz WIILWTIRHKFPEW-ZDUSSCGKSA-N 0 0 308.381 4.440 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O ZINC000025722922 568412805 /nfs/dbraw/zinc/41/28/05/568412805.db2.gz SNDVMQGQCDITNS-YOXBVPKESA-N 0 0 302.414 4.002 50 30 DIEARN N#C[C@H](Cc1ccc(OC(F)F)cc1)c1nc2ccccc2[nH]1 ZINC000000509522 568414522 /nfs/dbraw/zinc/41/45/22/568414522.db2.gz ATFGMWVJEANVNV-LBPRGKRZSA-N 0 0 313.307 4.014 50 30 DIEARN COC1=C(c2ccc(C(C)(C)C)cc2)C(=O)c2ccccc2C1=O ZINC000000520155 568414616 /nfs/dbraw/zinc/41/46/16/568414616.db2.gz NEKDIAUDGPLXHQ-UHFFFAOYSA-N 0 0 320.388 4.421 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2cc(F)cc(F)c2)cc1 ZINC000051318839 568414917 /nfs/dbraw/zinc/41/49/17/568414917.db2.gz LYVVLNRKWVITBH-BQYQJAHWSA-N 0 0 303.308 4.172 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)CCC[C@]12C ZINC000001601013 568418215 /nfs/dbraw/zinc/41/82/15/568418215.db2.gz IERFAZQCIAZODG-SWBPCFCJSA-N 0 0 306.490 4.475 50 30 DIEARN CSC(=NC#N)SCOc1cccc(Cl)c1Cl ZINC000252643825 568421132 /nfs/dbraw/zinc/42/11/32/568421132.db2.gz ZXKATAIYFIHOAO-UHFFFAOYSA-N 0 0 307.227 4.263 50 30 DIEARN CCCCOc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000254300806 1036249626 /nfs/dbraw/zinc/24/96/26/1036249626.db2.gz OJHANRKEDGWWOK-UHFFFAOYSA-N 0 0 313.357 4.220 50 30 DIEARN COc1cc(/C=C/C(=O)c2csc(C(C)C)n2)cc(OC)c1 ZINC000170598567 1038120544 /nfs/dbraw/zinc/12/05/44/1038120544.db2.gz RVYNILUWSCUCPA-AATRIKPKSA-N 0 0 317.410 4.180 50 30 DIEARN Cc1c(CON=Cc2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000255395982 1038187185 /nfs/dbraw/zinc/18/71/85/1038187185.db2.gz QIZGDFWSJCTWSA-UHFFFAOYSA-N 0 0 304.733 4.107 50 30 DIEARN O=C1c2ccccc2NC2(CCCCC2)N1/N=C/c1ccccc1 ZINC000002813427 1038612461 /nfs/dbraw/zinc/61/24/61/1038612461.db2.gz KBVNDBYRSMNCBH-RCCKNPSSSA-N 0 0 319.408 4.249 50 30 DIEARN C=CC[C@H](CO)C/C(=C\I)CCCCC ZINC000002924323 1038832077 /nfs/dbraw/zinc/83/20/77/1038832077.db2.gz DOOXDMUIOFBHPY-UKVQZPPCSA-N 0 0 322.230 4.460 50 30 DIEARN CC(=O)N(/C=C1/Sc2ccccc2C1=O)c1ccc(C)c(C)c1 ZINC000100069212 1039314540 /nfs/dbraw/zinc/31/45/40/1039314540.db2.gz DXRWXXKVNYPFPW-WOJGMQOQSA-N 0 0 323.417 4.486 50 30 DIEARN N#C[C@@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2s1 ZINC000047365239 1041825346 /nfs/dbraw/zinc/82/53/46/1041825346.db2.gz COZCGGVINFWDTF-JTQLQIEISA-N 0 0 314.316 4.065 50 30 DIEARN N#Cc1ccsc1NC(=O)CCCc1ccc(Cl)cc1 ZINC000048365978 1041994672 /nfs/dbraw/zinc/99/46/72/1041994672.db2.gz OFECZNXGDDLPHT-UHFFFAOYSA-N 0 0 304.802 4.235 50 30 DIEARN CCN(CC)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004957510 1042118445 /nfs/dbraw/zinc/11/84/45/1042118445.db2.gz ZEGWQQOFMWTNNR-JXAWBTAJSA-N 0 0 324.380 4.160 50 30 DIEARN C[C@@]12CC=C3[C@@H](CCC4=CC(=O)[C@H](F)C[C@@]43C)[C@@H]1CC[C@]2(C)O ZINC000257357114 1042496580 /nfs/dbraw/zinc/49/65/80/1042496580.db2.gz MCBUDGHRLJAMOZ-VCWIYONTSA-N 0 0 318.432 4.137 50 30 DIEARN C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]12C ZINC000257359187 1042496885 /nfs/dbraw/zinc/49/68/85/1042496885.db2.gz YXJJIJGVKHVKCH-INNTXVHPSA-N 0 0 314.469 4.435 50 30 DIEARN N#Cc1ccc(/C=C\C(=O)c2ccc(Br)cc2)cc1 ZINC000034909899 1043755811 /nfs/dbraw/zinc/75/58/11/1043755811.db2.gz BOCOTVVEFALFAI-YHYXMXQVSA-N 0 0 312.166 4.217 50 30 DIEARN C=CCOc1ccccc1/C=C1\C(=O)N(c2ccccc2)N=C1C ZINC000013060552 1043801568 /nfs/dbraw/zinc/80/15/68/1043801568.db2.gz JBWXUBILWQQJDW-JXAWBTAJSA-N 0 0 318.376 4.058 50 30 DIEARN COc1cccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)c1 ZINC000000167327 1044331643 /nfs/dbraw/zinc/33/16/43/1044331643.db2.gz XVTLNMCLBVMBDX-UHFFFAOYSA-N 0 0 321.767 4.344 50 30 DIEARN CCCCCCC[C@@H]1CC(=O)NCc2nc3ccc(C)cn3c21 ZINC000102714964 1044347603 /nfs/dbraw/zinc/34/76/03/1044347603.db2.gz MCNREIDYZKYKLI-OAHLLOKOSA-N 0 0 313.445 4.107 50 30 DIEARN COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1OC(F)F ZINC000002633815 1044628658 /nfs/dbraw/zinc/62/86/58/1044628658.db2.gz WGWOYNFEDHNPRQ-MDWZMJQESA-N 0 0 316.303 4.119 50 30 DIEARN CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(F)cc2Cl)cc1 ZINC000007332462 1044659056 /nfs/dbraw/zinc/65/90/56/1044659056.db2.gz KOUPDPVOBADRGP-RUDMXATFSA-N 0 0 317.747 4.334 50 30 DIEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1 ZINC000007335835 1044659694 /nfs/dbraw/zinc/65/96/94/1044659694.db2.gz CDZYGHCPPONVDI-CMDGGOBGSA-N 0 0 310.334 4.101 50 30 DIEARN Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCC[C@H]2C)c1 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ZINC000003445876 181020608 /nfs/dbraw/zinc/02/06/08/181020608.db2.gz GCVANTYHTSZWJJ-KEBDBYFISA-N 0 0 324.767 4.236 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000003533692 181031465 /nfs/dbraw/zinc/03/14/65/181031465.db2.gz DUCYARUBFXCHQA-UHFFFAOYSA-N 0 0 324.689 4.483 50 30 DIEARN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000003875469 181050755 /nfs/dbraw/zinc/05/07/55/181050755.db2.gz XWALNWXLMVGSFR-HLXURNFRSA-N 0 0 300.442 4.045 50 30 biogenic,world DIEARN Clc1ccc(C=NNc2nc3ccccc3[nH]2)c(Cl)c1 ZINC000003909441 181057384 /nfs/dbraw/zinc/05/73/84/181057384.db2.gz KOPHGXJBYXKGSV-CAOOACKPSA-N 0 0 305.168 4.316 50 30 DIEARN O=[N+]([O-])c1cccc(-c2ccc(C=NNc3ccccc3)o2)c1 ZINC000003900555 181054840 /nfs/dbraw/zinc/05/48/40/181054840.db2.gz DPARSQJHUZLVBA-LDADJPATSA-N 0 0 307.309 4.301 50 30 DIEARN COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1 ZINC000003997978 181060744 /nfs/dbraw/zinc/06/07/44/181060744.db2.gz XLVBMVAQISLZON-RMKNXTFCSA-N 0 0 302.757 4.253 50 30 DIEARN CC(=O)/C=C/c1c(SCc2ccccc2)nc2sccn12 ZINC000004002528 181061328 /nfs/dbraw/zinc/06/13/28/181061328.db2.gz WDKDRHPDBKTMAS-BQYQJAHWSA-N 0 0 314.435 4.290 50 30 DIEARN COc1ccc(/C=C/C(=O)c2cc3c(nc2C)CCCC3)cc1 ZINC000004020231 181062760 /nfs/dbraw/zinc/06/27/60/181062760.db2.gz KVTSAVBQFNTUOJ-FMIVXFBMSA-N 0 0 307.393 4.174 50 30 DIEARN Cc1cccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)c1 ZINC000004070056 181068849 /nfs/dbraw/zinc/06/88/49/181068849.db2.gz VMBQPRANCUSVHS-LBPRGKRZSA-N 0 0 310.422 4.305 50 30 DIEARN Cc1cccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc32)c1 ZINC000004072825 181069546 /nfs/dbraw/zinc/06/95/46/181069546.db2.gz LDGKXASGGYYJJB-MDZDMXLPSA-N 0 0 306.365 4.061 50 30 DIEARN C[C@@H]1CCc2sc(NC(=O)c3cccc(F)c3)c(C#N)c2C1 ZINC000004075648 181070304 /nfs/dbraw/zinc/07/03/04/181070304.db2.gz FZGNNHAUPQQNIH-SNVBAGLBSA-N 0 0 314.385 4.136 50 30 DIEARN C[C@@H](OC(=O)c1ccc(C#N)cc1)c1nc2ccccc2s1 ZINC000004174104 181081910 /nfs/dbraw/zinc/08/19/10/181081910.db2.gz RLPBYAWJFCCERV-LLVKDONJSA-N 0 0 308.362 4.086 50 30 DIEARN COc1ccc(CN=Nc2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000004178103 181082419 /nfs/dbraw/zinc/08/24/19/181082419.db2.gz AGOQJPJYSRMKRI-XDHOZWIPSA-N 0 0 321.336 4.203 50 30 DIEARN C=CCSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1 ZINC000004145361 181079110 /nfs/dbraw/zinc/07/91/10/181079110.db2.gz JAZSHXQVEBGFPS-UHFFFAOYSA-N 0 0 321.449 4.445 50 30 DIEARN CCOc1ccc(-n2c3ccccc3nc2S[C@@H](C)C#N)cc1 ZINC000004253556 181088825 /nfs/dbraw/zinc/08/88/25/181088825.db2.gz RKYFUHUNECFCJV-ZDUSSCGKSA-N 0 0 323.421 4.428 50 30 DIEARN Clc1ccc(CN=Nc2nc3ccccc3nc2Cl)cc1 ZINC000004419358 181108336 /nfs/dbraw/zinc/10/83/36/181108336.db2.gz QDTLDWCOQYASGC-GIJQJNRQSA-N 0 0 317.179 4.383 50 30 DIEARN CSc1nc(-c2ccc(C)cc2)c(C#N)c(N2CCCCC2)n1 ZINC000004426145 181109097 /nfs/dbraw/zinc/10/90/97/181109097.db2.gz SDHWAAGDPRRFSO-UHFFFAOYSA-N 0 0 324.453 4.036 50 30 DIEARN Cc1ccc(NN=C(C#N)c2nc(-c3ccccc3)cs2)cc1 ZINC000004523587 181119742 /nfs/dbraw/zinc/11/97/42/181119742.db2.gz GMMURFHKTUERBW-CJLVFECKSA-N 0 0 318.405 4.458 50 30 DIEARN Cc1ccc(-c2csc(C(C#N)=NNc3ccccc3)n2)cc1 ZINC000004524224 181120318 /nfs/dbraw/zinc/12/03/18/181120318.db2.gz XZPPGFYPJPYYOP-CJLVFECKSA-N 0 0 318.405 4.458 50 30 DIEARN O=C(Oc1ccc(C=NNc2ccccc2)cc1)c1ccccc1 ZINC000004550050 181123026 /nfs/dbraw/zinc/12/30/26/181123026.db2.gz PGOKKUHAILSTRB-RCCKNPSSSA-N 0 0 316.360 4.352 50 30 DIEARN CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N/c1ccccc1 ZINC000004460913 181110776 /nfs/dbraw/zinc/11/07/76/181110776.db2.gz BMARLBPBPXXXEX-IRYZSLSISA-N 0 0 324.405 4.016 50 30 DIEARN C=CCN1C(=O)S/C(=C/c2ccc(-c3ccccc3)o2)C1=O ZINC000004472394 181111494 /nfs/dbraw/zinc/11/14/94/181111494.db2.gz MKOFAOSLUDTUEY-RVDMUPIBSA-N 0 0 311.362 4.169 50 30 DIEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(Cl)cc1 ZINC000004471383 181111583 /nfs/dbraw/zinc/11/15/83/181111583.db2.gz PSJPEWUWJQXGMU-GXDHUFHOSA-N 0 0 314.797 4.232 50 30 DIEARN C[C@@H](NC1=CC(=O)CC(C)(C)C1)C1C2CC3CC(C2)CC1C3 ZINC000004477892 181112165 /nfs/dbraw/zinc/11/21/65/181112165.db2.gz BQZVZROLIAJWJU-IGMKFADOSA-N 0 0 301.474 4.310 50 30 DIEARN C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S ZINC000004478027 181112199 /nfs/dbraw/zinc/11/21/99/181112199.db2.gz GOTHYHKJJWSTBD-NCPBJGSTSA-N 0 0 301.436 4.020 50 30 DIEARN C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000004478062 181112234 /nfs/dbraw/zinc/11/22/34/181112234.db2.gz IERFAZQCIAZODG-UHZRXMQZSA-N 0 0 306.490 4.475 50 30 biogenic DIEARN Cc1sc(NC(=O)c2ccc(OC(C)C)cc2)c(C#N)c1C ZINC000004570313 181126323 /nfs/dbraw/zinc/12/63/23/181126323.db2.gz IBYRQCVIFDTISE-UHFFFAOYSA-N 0 0 314.410 4.276 50 30 DIEARN CCc1ccc2[nH]c(C)c(CC(=O)Nc3ccc(C#N)cc3)c2c1 ZINC000004592228 181128126 /nfs/dbraw/zinc/12/81/26/181128126.db2.gz VHXXWOSUQDZHHM-UHFFFAOYSA-N 0 0 317.392 4.092 50 30 DIEARN COc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1 ZINC000004663212 181133513 /nfs/dbraw/zinc/13/35/13/181133513.db2.gz UPRMZZHVZXIXIG-RGVLZGJSSA-N 0 0 311.772 4.343 50 30 DIEARN CCOc1ccc(CN=Nc2nc(C)c(C)s2)c(OCC)c1 ZINC000004672425 181134831 /nfs/dbraw/zinc/13/48/31/181134831.db2.gz XBCMBEFVKMICTH-LICLKQGHSA-N 0 0 319.430 4.003 50 30 DIEARN C/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 ZINC000004615073 181129880 /nfs/dbraw/zinc/12/98/80/181129880.db2.gz YWKWQILRGUGLOM-WOJGMQOQSA-N 0 0 303.427 4.232 50 30 DIEARN C[S@](=O)c1nc(-c2cccs2)cc(-c2ccccc2)c1C#N ZINC000004641680 181131694 /nfs/dbraw/zinc/13/16/94/181131694.db2.gz WNCLZJZWLGYQRG-JOCHJYFZSA-N 0 0 324.430 4.086 50 30 DIEARN Cc1cc2nc3c(C#N)cc4cc([N+](=O)[O-])ccc4n3c2cc1C ZINC000004709226 181140701 /nfs/dbraw/zinc/14/07/01/181140701.db2.gz RAYGHCMFYOXSCW-UHFFFAOYSA-N 0 0 316.320 4.037 50 30 DIEARN Clc1cc(Cl)c(NN=Cc2ccccn2)c(Cl)c1 ZINC000004738309 181144656 /nfs/dbraw/zinc/14/46/56/181144656.db2.gz GYOHUZQKXBXXJC-REZTVBANSA-N 0 0 300.576 4.488 50 30 DIEARN COc1cccc(/C=C/C(=O)c2ccc(Br)cc2)c1 ZINC000004753784 181148522 /nfs/dbraw/zinc/14/85/22/181148522.db2.gz GFECHTODZQBLOA-BJMVGYQFSA-N 0 0 317.182 4.354 50 30 biogenic DIEARN O=C1N=C(Nc2ccccc2O)C(=CC=Cc2ccccc2)S1 ZINC000004744491 181146203 /nfs/dbraw/zinc/14/62/03/181146203.db2.gz HOVPSCFSEMJZDZ-FLIHGVEMSA-N 0 0 322.389 4.476 50 30 DIEARN N#Cc1ccccc1Sc1ccccc1C(=O)N1CCCCC1 ZINC000004776168 181151467 /nfs/dbraw/zinc/15/14/67/181151467.db2.gz HTKBFWAPAFSPJP-UHFFFAOYSA-N 0 0 322.433 4.336 50 30 DIEARN Cc1cccc(NN=C(C#N)c2nc(-c3ccccc3)cs2)c1 ZINC000004837440 181159812 /nfs/dbraw/zinc/15/98/12/181159812.db2.gz SGBSUXDVLDELIW-CJLVFECKSA-N 0 0 318.405 4.458 50 30 DIEARN O=C(/C=C/c1ccc(NC(=O)c2ccccc2)cc1)c1ccco1 ZINC000004839164 181160118 /nfs/dbraw/zinc/16/01/18/181160118.db2.gz ZPGPDXWFMANOPN-JLHYYAGUSA-N 0 0 317.344 4.428 50 30 DIEARN Clc1cccc(CN=Nc2nnc(Cl)c3ccccc32)c1 ZINC000004837469 181160231 /nfs/dbraw/zinc/16/02/31/181160231.db2.gz RKMAFNOHYOPCMP-GIJQJNRQSA-N 0 0 317.179 4.383 50 30 DIEARN C=CCOc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 ZINC000004858477 181164441 /nfs/dbraw/zinc/16/44/41/181164441.db2.gz XJGKNNRDKKDJRY-AWEZNQCLSA-N 0 0 313.422 4.371 50 30 DIEARN C=CCSC1=N/C(=C\c2ccccc2)C(=O)N1c1ccccc1 ZINC000004882820 181167802 /nfs/dbraw/zinc/16/78/02/181167802.db2.gz PVCJHCWJPHBDLG-VKAVYKQESA-N 0 0 320.417 4.350 50 30 DIEARN Cc1cc(N=NCc2ccccc2F)nc(-c2ccccc2)n1 ZINC000004947391 181177777 /nfs/dbraw/zinc/17/77/77/181177777.db2.gz SXGFZYKVXVXMBZ-UDWIEESQSA-N 0 0 306.344 4.037 50 30 DIEARN Cc1nc(-c2ccccc2)nc(N=NCc2ccc(F)cc2)c1C ZINC000004947150 181177844 /nfs/dbraw/zinc/17/78/44/181177844.db2.gz MEKMHVMXGLNDDM-CIAFOILYSA-N 0 0 320.371 4.346 50 30 DIEARN Cc1cc(NN=Cc2cn(C)c3ccccc23)nc2ccccc12 ZINC000004982221 181183936 /nfs/dbraw/zinc/18/39/36/181183936.db2.gz RRMVSDPSXZIQTG-CIAFOILYSA-N 0 0 314.392 4.481 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC)c1 ZINC000004992017 181186920 /nfs/dbraw/zinc/18/69/20/181186920.db2.gz MVTVRJYQEXYLJX-JXMROGBWSA-N 0 0 302.757 4.253 50 30 DIEARN Clc1cc(Cl)c(NN=Cc2cccnc2)c(Cl)c1 ZINC000005010060 181190553 /nfs/dbraw/zinc/19/05/53/181190553.db2.gz LKJHTHHRSFMKMJ-REZTVBANSA-N 0 0 300.576 4.488 50 30 DIEARN Nc1ccc(Cl)cc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000005018028 181190986 /nfs/dbraw/zinc/19/09/86/181190986.db2.gz DULAJQXWZIVZBA-ZDUSSCGKSA-N 0 0 312.800 4.365 50 30 DIEARN C[C@@H]1C[C@@H](C)CN(c2oc(/C=C/c3ccccc3)nc2C#N)C1 ZINC000005027917 181192247 /nfs/dbraw/zinc/19/22/47/181192247.db2.gz IQOQVAJAPMZBIA-VMFRVMOISA-N 0 0 307.397 4.199 50 30 DIEARN C=CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1OC ZINC000005068769 181200364 /nfs/dbraw/zinc/20/03/64/181200364.db2.gz PLESLHVOPFXAFU-YRNVUSSQSA-N 0 0 308.377 4.465 50 30 DIEARN O=C(C=CNc1cccc(Br)c1)c1ccccc1 ZINC000005090741 181202088 /nfs/dbraw/zinc/20/20/88/181202088.db2.gz YXBQERZLIRHWTD-KTKRTIGZSA-N 0 0 302.171 4.258 50 30 DIEARN Cc1cc(NC2=CC(=O)CC(C)(C)C2)ccc1Br ZINC000005090771 181202239 /nfs/dbraw/zinc/20/22/39/181202239.db2.gz OCVCDJGUHYLXAH-UHFFFAOYSA-N 0 0 308.219 4.442 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1OC ZINC000005123761 181206568 /nfs/dbraw/zinc/20/65/68/181206568.db2.gz MWDJSQKNDLOBLB-VQHVLOKHSA-N 0 0 302.757 4.253 50 30 DIEARN CC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 ZINC000005186837 181215142 /nfs/dbraw/zinc/21/51/42/181215142.db2.gz NBUBXNPNUAUGAE-KRWDZBQOSA-N 0 0 305.377 4.332 50 30 DIEARN CO/N=C1/C[C@H](C)Cc2nnc(-c3ccc(C(C)C)cc3)cc21 ZINC000005211529 181217898 /nfs/dbraw/zinc/21/78/98/181217898.db2.gz FNGLMYAOLFNVLY-AIZVWQMJSA-N 0 0 309.413 4.200 50 30 DIEARN CCCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005249081 181221274 /nfs/dbraw/zinc/22/12/74/181221274.db2.gz CQYXZPUEMAIDDZ-UHFFFAOYSA-N 0 0 318.424 4.450 50 30 DIEARN N#CCCn1c2ccccc2nc1SCc1cccc(F)c1 ZINC000005264879 181223456 /nfs/dbraw/zinc/22/34/56/181223456.db2.gz HCSSHZJABFVLNY-UHFFFAOYSA-N 0 0 311.385 4.381 50 30 DIEARN CC(C)Nc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005454932 181245731 /nfs/dbraw/zinc/24/57/31/181245731.db2.gz BVLNUCWMVZQMPT-UHFFFAOYSA-N 0 0 304.397 4.058 50 30 DIEARN N#Cc1cccc(C(=O)OCCSc2ccc(Cl)cc2)c1 ZINC000005473823 181247567 /nfs/dbraw/zinc/24/75/67/181247567.db2.gz QLJLNJKFPHYOEU-UHFFFAOYSA-N 0 0 317.797 4.161 50 30 DIEARN N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CCCC2 ZINC000005593341 181261644 /nfs/dbraw/zinc/26/16/44/181261644.db2.gz HBTUKUKQTDFRCZ-UHFFFAOYSA-N 0 0 313.451 4.307 50 30 DIEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccccc1 ZINC000005637157 181266765 /nfs/dbraw/zinc/26/67/65/181266765.db2.gz AWZHDAXOIVPZAS-GXDHUFHOSA-N 0 0 314.797 4.232 50 30 DIEARN COc1cc(C#N)ccc1O[C@@H](C)C(=O)c1cc(C)c(C)cc1C ZINC000005629759 181265922 /nfs/dbraw/zinc/26/59/22/181265922.db2.gz HWRYFRCWKULQMC-HNNXBMFYSA-N 0 0 323.392 4.142 50 30 DIEARN O=Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000005671787 181270047 /nfs/dbraw/zinc/27/00/47/181270047.db2.gz CXWUVXDIHQERNK-BJMVGYQFSA-N 0 0 315.166 4.158 50 30 DIEARN N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 ZINC000005682809 181272308 /nfs/dbraw/zinc/27/23/08/181272308.db2.gz ZVQIAIVWDZQNFN-UHFFFAOYSA-N 0 0 313.788 4.288 50 30 DIEARN CCOc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O ZINC000005906310 181295271 /nfs/dbraw/zinc/29/52/71/181295271.db2.gz MVYBHYBKXMGKSN-GRSHGNNSSA-N 0 0 320.344 4.020 50 30 biogenic DIEARN N#CCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000005990108 181304461 /nfs/dbraw/zinc/30/44/61/181304461.db2.gz BVJHGCCNAPZBPX-UHFFFAOYSA-N 0 0 318.405 4.211 50 30 DIEARN CCCCC1N=NC(=S)N1N=Cc1ccc(C(C)(C)C)cc1 ZINC000006072963 181310972 /nfs/dbraw/zinc/31/09/72/181310972.db2.gz UFQZMFNLSLKVLH-LDADJPATSA-N 0 0 316.474 4.089 50 30 DIEARN O=C1c2ccccc2S/C1=C\C=C/c1ccccc1[N+](=O)[O-] ZINC000006097521 181312416 /nfs/dbraw/zinc/31/24/16/181312416.db2.gz ZCISVJNNVVQLFK-LWRLPXSWSA-N 0 0 309.346 4.481 50 30 DIEARN N#Cc1ccc(CSc2ncnc3sc4c(c32)CCC4)cc1 ZINC000006112777 181313280 /nfs/dbraw/zinc/31/32/80/181313280.db2.gz JXDUIJVZBCZJET-UHFFFAOYSA-N 0 0 323.446 4.344 50 30 DIEARN C=CCn1c(C)cc(C2=NNC(=Nc3ccccc3)SC2)c1C ZINC000006235847 181322005 /nfs/dbraw/zinc/32/20/05/181322005.db2.gz RFPFEJOMCCNNOK-UHFFFAOYSA-N 0 0 324.453 4.210 50 30 DIEARN CC(C)(C)C1CCC(=NNC(=S)NC2CCCCC2)CC1 ZINC000006299178 181326863 /nfs/dbraw/zinc/32/68/63/181326863.db2.gz CYUSKTMLNRUGRU-UHFFFAOYSA-N 0 0 309.523 4.376 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(F)cc2)cc(Cl)c1O ZINC000006339663 181331509 /nfs/dbraw/zinc/33/15/09/181331509.db2.gz GLTUOYTVXMGJNW-FARCUNLSSA-N 0 0 306.720 4.089 50 30 DIEARN C[C@@H](Sc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000006351838 181333799 /nfs/dbraw/zinc/33/37/99/181333799.db2.gz VDEOKXSLFYFVCM-LLVKDONJSA-N 0 0 316.813 4.331 50 30 DIEARN Cc1cccc(NC(=S)N(CCC#N)C2CCCCC2)c1 ZINC000006491027 181345025 /nfs/dbraw/zinc/34/50/25/181345025.db2.gz NGAIENZKRLPKBW-UHFFFAOYSA-N 0 0 301.459 4.240 50 30 DIEARN N#Cc1cccc(NC(=O)CSc2ccc3ccccc3c2)c1 ZINC000006507595 181347562 /nfs/dbraw/zinc/34/75/62/181347562.db2.gz WGEIWZBDFGWHCV-UHFFFAOYSA-N 0 0 318.401 4.442 50 30 DIEARN COc1ccc(-n2c3ccccc3nc2S[C@H](C)C#N)cc1 ZINC000006507962 181347676 /nfs/dbraw/zinc/34/76/76/181347676.db2.gz DDKGYJAXEVCRQY-GFCCVEGCSA-N 0 0 309.394 4.038 50 30 DIEARN CNc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1[N+](=O)[O-] ZINC000006637403 181363208 /nfs/dbraw/zinc/36/32/08/181363208.db2.gz VYXUZTIUJIMUEF-HWKANZROSA-N 0 0 322.773 4.248 50 30 DIEARN CCc1ccc([C@@H](NC(=O)c2ccc(C#N)cc2)C(C)C)cc1 ZINC000006789911 181389308 /nfs/dbraw/zinc/38/93/08/181389308.db2.gz GXRASBRFWMOEQA-IBGZPJMESA-N 0 0 306.409 4.248 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000006838645 181397849 /nfs/dbraw/zinc/39/78/49/181397849.db2.gz IHEBNSFXWPAJDV-UHFFFAOYSA-N 0 0 312.372 4.401 50 30 DIEARN CC[C@H](NC(=S)NCc1ccc(F)cc1)c1ccccc1 ZINC000007074020 181438096 /nfs/dbraw/zinc/43/80/96/181438096.db2.gz XVINKGCPRSZZLX-INIZCTEOSA-N 0 0 302.418 4.352 50 30 DIEARN CCCCCN1CCc2c1n1c3ccccc3nc1c(C#N)c2C ZINC000007348646 181456612 /nfs/dbraw/zinc/45/66/12/181456612.db2.gz LHDOANIEHUTNOH-UHFFFAOYSA-N 0 0 318.424 4.220 50 30 DIEARN CC(C)Oc1nnc(S[C@H](C)c2ccc(C#N)cc2)s1 ZINC000096410878 193623679 /nfs/dbraw/zinc/62/36/79/193623679.db2.gz XFQIMYQOMWFCIU-SNVBAGLBSA-N 0 0 305.428 4.050 50 30 DIEARN C[C@@H](CCCc1ccccc1)NC(=O)Nc1ccccc1C#N ZINC000009517177 181627079 /nfs/dbraw/zinc/62/70/79/181627079.db2.gz MQJSKZYPLDBJPM-HNNXBMFYSA-N 0 0 307.397 4.091 50 30 DIEARN CCCCn1c2ccccc2nc1/N=C/c1ccc2c(c1)OCO2 ZINC000012513222 181769015 /nfs/dbraw/zinc/76/90/15/181769015.db2.gz GEOGIEIGSRKDRT-UDWIEESQSA-N 0 0 321.380 4.316 50 30 DIEARN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(F)c1 ZINC000012416657 181759673 /nfs/dbraw/zinc/75/96/73/181759673.db2.gz QJQDOXXDPHELNM-GOSISDBHSA-N 0 0 321.355 4.053 50 30 DIEARN O=C(c1ccc(F)cc1)N1CCCS/C1=N\c1ccccc1 ZINC000013739481 181887626 /nfs/dbraw/zinc/88/76/26/181887626.db2.gz DVGUMSXEBBSWBB-ZPHPHTNESA-N 0 0 314.385 4.093 50 30 DIEARN CCCCNC(=S)NCc1ccc2[nH]c3c(c2c1)CCCC3 ZINC000013878812 181908250 /nfs/dbraw/zinc/90/82/50/181908250.db2.gz KPHIKRVPDWPCAW-UHFFFAOYSA-N 0 0 315.486 4.222 50 30 DIEARN O=C1Nc2ccccc2/C1=N/c1cc(C(F)(F)F)ccc1Cl ZINC000013902725 181908514 /nfs/dbraw/zinc/90/85/14/181908514.db2.gz WQUDWTVSMCFWSS-UHFFFAOYSA-N 0 0 324.689 4.432 50 30 DIEARN O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000016049034 182031245 /nfs/dbraw/zinc/03/12/45/182031245.db2.gz WUHPZANQXZYGDH-KRXBUXKQSA-N 0 0 305.692 4.283 50 30 DIEARN CN(Cc1ccccc1C#N)Cc1cccc(Cl)c1Cl ZINC000016376414 182042942 /nfs/dbraw/zinc/04/29/42/182042942.db2.gz YCTCLULWRLZMEE-UHFFFAOYSA-N 0 0 305.208 4.497 50 30 DIEARN Cc1ccc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)cc1 ZINC000016661695 182056682 /nfs/dbraw/zinc/05/66/82/182056682.db2.gz LDBXBAUBPFUCFV-WJDWOHSUSA-N 0 0 308.406 4.195 50 30 DIEARN CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1F ZINC000016688739 182057459 /nfs/dbraw/zinc/05/74/59/182057459.db2.gz FLIDMDWWUFKIAD-DJKKODMXSA-N 0 0 323.751 4.265 50 30 DIEARN C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1C ZINC000016736952 182059584 /nfs/dbraw/zinc/05/95/84/182059584.db2.gz REYXCXALWVJKFO-UHFFFAOYSA-N 0 0 318.376 4.225 50 30 DIEARN Clc1ccc(-c2csc([N-][NH+]=C3CCCCCN3)n2)cc1 ZINC000016776874 182059871 /nfs/dbraw/zinc/05/98/71/182059871.db2.gz NWCXGLKPKIACKU-UHFFFAOYSA-N 0 0 320.849 4.353 50 30 DIEARN C[C@@H]1C[C@@H](C)CN(c2oc(/C=C/c3cccs3)nc2C#N)C1 ZINC000016768486 182060174 /nfs/dbraw/zinc/06/01/74/182060174.db2.gz JEFYNVXXWVNDPR-FBVTZJDUSA-N 0 0 313.426 4.260 50 30 DIEARN CCCc1ccc(S(=O)(=O)NN=C2CCCCCCC2)cc1 ZINC000017056234 182073411 /nfs/dbraw/zinc/07/34/11/182073411.db2.gz RDDHDCXNENXKGW-UHFFFAOYSA-N 0 0 322.474 4.018 50 30 DIEARN CCCc1[nH]c2c(c3nc4ccccc4c1-3)C(=NN)CC(C)(C)C2 ZINC000017887965 182087791 /nfs/dbraw/zinc/08/77/91/182087791.db2.gz GBXARMBMIYCVNJ-LFVJCYFKSA-N 0 0 320.440 4.304 50 30 biogenic DIEARN Cc1ccc(C(=O)C(C#N)=NNc2cccc(Cl)c2C)cc1 ZINC000017201625 182080028 /nfs/dbraw/zinc/08/00/28/182080028.db2.gz ISJLRBKCBFKBRH-PGMHBOJBSA-N 0 0 311.772 4.131 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)s1 ZINC000018272442 182101354 /nfs/dbraw/zinc/10/13/54/182101354.db2.gz OIDWNZWGFGJCON-MDWZMJQESA-N 0 0 318.398 4.087 50 30 DIEARN N#CCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000018829522 182102357 /nfs/dbraw/zinc/10/23/57/182102357.db2.gz ULCWULGGGDANBJ-UHFFFAOYSA-N 0 0 321.163 4.148 50 30 DIEARN CCCCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 ZINC000019502298 182126698 /nfs/dbraw/zinc/12/66/98/182126698.db2.gz IAYIOZNQPCPESS-UHFFFAOYSA-N 0 0 321.424 4.260 50 30 DIEARN CCOc1ccccc1-c1c(C#N)c(N)nc2c1CCCCCC2 ZINC000019795109 182150191 /nfs/dbraw/zinc/15/01/91/182150191.db2.gz WUIYILGIJGZPSF-UHFFFAOYSA-N 0 0 321.424 4.260 50 30 DIEARN N#Cc1ccc(NCc2cc(Br)ccc2F)cc1 ZINC000019950656 182169610 /nfs/dbraw/zinc/16/96/10/182169610.db2.gz XGNMHSLQRVCVTH-UHFFFAOYSA-N 0 0 305.150 4.072 50 30 DIEARN CCN1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000020028435 182181637 /nfs/dbraw/zinc/18/16/37/182181637.db2.gz FDEDPDNSNLGYJX-AXPXABNXSA-N 0 0 303.405 4.058 50 30 DIEARN CCN(CC)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000020385943 182213330 /nfs/dbraw/zinc/21/33/30/182213330.db2.gz KFYGEAREIUYUMI-UHFFFAOYSA-N 0 0 319.330 4.485 50 30 DIEARN Cc1sc(NC(=O)c2cc3c(s2)CCCC3)c(C#N)c1C ZINC000020606444 182237968 /nfs/dbraw/zinc/23/79/68/182237968.db2.gz CNORYYTVELKJAB-UHFFFAOYSA-N 0 0 316.451 4.429 50 30 DIEARN CCNc1oc(-c2ccc(COc3cccc(C)c3)o2)nc1C#N ZINC000020891045 182252315 /nfs/dbraw/zinc/25/23/15/182252315.db2.gz XHWDFJFCKNQEMO-UHFFFAOYSA-N 0 0 323.352 4.126 50 30 DIEARN O=C1N/C(=N\C2CCCC2)S/C1=C\c1cccc2ccccc12 ZINC000020987329 182257345 /nfs/dbraw/zinc/25/73/45/182257345.db2.gz AFEQBBLQFDXGOQ-ATVHPVEESA-N 0 0 322.433 4.342 50 30 DIEARN Cc1noc2c1[C@@H](c1ccccc1C)C1=C(CC(C)(C)CC1=O)N2 ZINC000021660294 182283283 /nfs/dbraw/zinc/28/32/83/182283283.db2.gz WTLCBDLJZROFCA-QGZVFWFLSA-N 0 0 322.408 4.492 50 30 DIEARN C=CCSc1nnc2c3ccccc3nc(-c3ccccc3)n12 ZINC000021726892 182287341 /nfs/dbraw/zinc/28/73/41/182287341.db2.gz SFHKTKNOPGPMPX-UHFFFAOYSA-N 0 0 318.405 4.223 50 30 DIEARN CCCCCCCCc1nn2c(nc3ccccc3c2=O)s1 ZINC000097941816 193770655 /nfs/dbraw/zinc/77/06/55/193770655.db2.gz DJXZLAJPOOGGTM-UHFFFAOYSA-N 0 0 315.442 4.207 50 30 DIEARN Cc1sc(NC(=O)N[C@H](C)c2cccs2)c(C#N)c1C ZINC000024564018 182383260 /nfs/dbraw/zinc/38/32/60/182383260.db2.gz SQGWAOKIZYEKKI-SECBINFHSA-N 0 0 305.428 4.181 50 30 DIEARN O=C1C[C@@H]2/C(=C/c3ccccc3)C(=O)C[C@@H]2/C1=C/c1ccccc1 ZINC000025758810 182421627 /nfs/dbraw/zinc/42/16/27/182421627.db2.gz AZMQSFWFNGKQPI-NTSHWPEHSA-N 0 0 314.384 4.332 50 30 DIEARN COc1ccc(-c2cc(-c3ccccc3)nc(F)c2C#N)cc1 ZINC000035327601 182771281 /nfs/dbraw/zinc/77/12/81/182771281.db2.gz RLEZZJGQUUBTSB-UHFFFAOYSA-N 0 0 304.324 4.435 50 30 DIEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000040069418 183030509 /nfs/dbraw/zinc/03/05/09/183030509.db2.gz XJPAFFIKAUYDIG-QGZVFWFLSA-N 0 0 310.784 4.189 50 30 DIEARN CNc1oc(-c2ccc(COc3cc(C)ccc3C)o2)nc1C#N ZINC000039404145 183018243 /nfs/dbraw/zinc/01/82/43/183018243.db2.gz JADNDBAEKLNYEP-UHFFFAOYSA-N 0 0 323.352 4.044 50 30 DIEARN CCN(Cc1ccccc1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000040103393 183034842 /nfs/dbraw/zinc/03/48/42/183034842.db2.gz ITMCAINHUKGDKG-UHFFFAOYSA-N 0 0 313.788 4.266 50 30 DIEARN C[C@H](NC(=O)Nc1ccc(C#N)c(Cl)c1)c1cccs1 ZINC000040103388 183034933 /nfs/dbraw/zinc/03/49/33/183034933.db2.gz YGGCRDASGVYYEZ-VIFPVBQESA-N 0 0 305.790 4.156 50 30 DIEARN N#CCSc1ncc(-c2ccccc2)n1Cc1ccccc1 ZINC000044085419 183394204 /nfs/dbraw/zinc/39/42/04/183394204.db2.gz PYDZKIAYECOGAP-UHFFFAOYSA-N 0 0 305.406 4.214 50 30 DIEARN N#CCSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000044086940 183394248 /nfs/dbraw/zinc/39/42/48/183394248.db2.gz PBDNDEYOWVNATA-UHFFFAOYSA-N 0 0 309.369 4.294 50 30 DIEARN N#Cc1ccc(C(=O)N(Cc2ccsc2)Cc2ccco2)cc1 ZINC000044446245 183409580 /nfs/dbraw/zinc/40/95/80/183409580.db2.gz DIJROKOANBXQOU-UHFFFAOYSA-N 0 0 322.389 4.055 50 30 DIEARN Cc1ccc(-c2noc([C@@H](C)Oc3ccc(C#N)cc3)n2)cc1F ZINC000109507213 194269601 /nfs/dbraw/zinc/26/96/01/194269601.db2.gz JJCWXTFHYUAOHQ-GFCCVEGCSA-N 0 0 323.327 4.196 50 30 DIEARN CCc1ccc(/N=C2\SCC(=O)N2C2CCCCC2)cc1 ZINC000057394938 184036718 /nfs/dbraw/zinc/03/67/18/184036718.db2.gz AOLXHADQRIKHFD-ZCXUNETKSA-N 0 0 302.443 4.145 50 30 DIEARN Oc1ccc(Br)cc1/C=N/Cc1cccc(Cl)c1 ZINC000057411916 184037606 /nfs/dbraw/zinc/03/76/06/184037606.db2.gz BUEKRXQPFBDZFN-RQZCQDPDSA-N 0 0 324.605 4.427 50 30 DIEARN CCc1ccc(C/N=C/c2cc(Br)ccc2O)cc1 ZINC000057411887 184037625 /nfs/dbraw/zinc/03/76/25/184037625.db2.gz TZCONBFGEUQYLQ-WOJGMQOQSA-N 0 0 318.214 4.336 50 30 DIEARN C=CCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000057438311 184038656 /nfs/dbraw/zinc/03/86/56/184038656.db2.gz IXLAJINHGINHQN-YRNVUSSQSA-N 0 0 324.376 4.165 50 30 DIEARN CCOc1ccc([C@@H]2CCCN2Cc2cc(C#N)ccc2F)cc1 ZINC000057525135 184041565 /nfs/dbraw/zinc/04/15/65/184041565.db2.gz QBKQKTVYCIRPFP-FQEVSTJZSA-N 0 0 324.399 4.433 50 30 DIEARN N#Cc1c(F)cccc1Sc1ccc2c(c1)OCCCO2 ZINC000057797331 184053317 /nfs/dbraw/zinc/05/33/17/184053317.db2.gz CQXGOZILEXBTAG-UHFFFAOYSA-N 0 0 301.342 4.010 50 30 DIEARN CC(C)CCN(C(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1 ZINC000057996576 184066244 /nfs/dbraw/zinc/06/62/44/184066244.db2.gz RYMHMLGUHDCFLT-UHFFFAOYSA-N 0 0 305.809 4.254 50 30 DIEARN COc1ccc2c(c1)CC/C(=C\C1=Cc3ccccc3OC1)C2=O ZINC000058185713 184085808 /nfs/dbraw/zinc/08/58/08/184085808.db2.gz XSJILRJUVDIRIP-GZTJUZNOSA-N 0 0 318.372 4.227 50 30 DIEARN COc1ccc2c(c1)C(=O)/C(=C\c1ccc(Cl)cc1)CO2 ZINC000058192310 184085932 /nfs/dbraw/zinc/08/59/32/184085932.db2.gz UVJOJUAZJHZLLQ-WQLSENKSSA-N 0 0 300.741 4.007 50 30 DIEARN C=CCN1C(=O)c2ccccc2N[C@]1(C)CCc1ccccc1 ZINC000058159883 184082355 /nfs/dbraw/zinc/08/23/55/184082355.db2.gz QZVIILRKWVMIHK-FQEVSTJZSA-N 0 0 306.409 4.089 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2cnn(-c3ccc(Cl)cc3)c2)o1 ZINC000058407562 184114248 /nfs/dbraw/zinc/11/42/48/184114248.db2.gz JEIVKLQODHVPPE-FPYGCLRLSA-N 0 0 312.756 4.323 50 30 DIEARN CCc1ccc2ncc(C#N)c(Nc3cccc(OC)c3)c2c1 ZINC000064438742 184297160 /nfs/dbraw/zinc/29/71/60/184297160.db2.gz AVACDKSXZXZGQK-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN N#CCN(C(=O)c1cc2sc3ccccc3c2s1)C1CC1 ZINC000065895171 184382319 /nfs/dbraw/zinc/38/23/19/184382319.db2.gz XPHSPIJQFICCCP-UHFFFAOYSA-N 0 0 312.419 4.244 50 30 DIEARN O=C(/C=C/c1csnn1)c1cccc(OCc2ccccc2)c1 ZINC000044027468 256534490 /nfs/dbraw/zinc/53/44/90/256534490.db2.gz SWPPJDUWOKPDQO-MDZDMXLPSA-N 0 0 322.389 4.013 50 30 DIEARN C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc2[nH]ccc2c1 ZINC000055119778 256537199 /nfs/dbraw/zinc/53/71/99/256537199.db2.gz TXURQMZQXIYCCV-UHFFFAOYSA-N 0 0 320.392 4.005 50 30 DIEARN C[C@H](CC(=O)[C@@H](C#N)c1nc2ccccc2o1)c1ccccc1F ZINC000071862769 256543515 /nfs/dbraw/zinc/54/35/15/256543515.db2.gz WTXYLNXXCVYMOY-TZMCWYRMSA-N 0 0 322.339 4.337 50 30 DIEARN Cc1ccc(N(CCC#N)C(=O)c2nccc3ccccc32)cc1 ZINC000171027525 256590129 /nfs/dbraw/zinc/59/01/29/256590129.db2.gz YLAHOVODZWVPMX-UHFFFAOYSA-N 0 0 315.376 4.104 50 30 DIEARN CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000239433777 256601751 /nfs/dbraw/zinc/60/17/51/256601751.db2.gz YLFRRPUBVUAHSR-ADMSAAITSA-N 0 0 314.469 4.435 50 30 biogenic DIEARN N#CCc1c[nH]c2cc(-c3ccc4c(CC#N)c[nH]c4c3)ccc12 ZINC000170621742 257216904 /nfs/dbraw/zinc/21/69/04/257216904.db2.gz REOLBOSHSWTLAL-UHFFFAOYSA-N 0 0 310.360 4.448 50 30 DIEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C\c2sccc2C)c1C ZINC000096792237 257212065 /nfs/dbraw/zinc/21/20/65/257212065.db2.gz GXUCOCHKPLVHGV-SREVYHEPSA-N 0 0 317.410 4.074 50 30 DIEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2sccc2C)c1C ZINC000096843732 257212170 /nfs/dbraw/zinc/21/21/70/257212170.db2.gz GTTKWJGPDZAAQX-SREVYHEPSA-N 0 0 317.410 4.074 50 30 DIEARN C[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@@H]2C(=O)N(CC#N)c2ccccc2)o1 ZINC000369090473 257235989 /nfs/dbraw/zinc/23/59/89/257235989.db2.gz QIOZQKCQJDTULN-XBVQOTNRSA-N 0 0 320.392 4.063 50 30 DIEARN C=CCC[C@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccccc1 ZINC000272479492 257238026 /nfs/dbraw/zinc/23/80/26/257238026.db2.gz FJGFXVVCCCSKMA-KRWDZBQOSA-N 0 0 311.429 4.029 50 30 DIEARN Cc1ccc(F)c(-c2ccc(C(=O)N3CCC[C@H](C#N)C3)cc2)c1 ZINC000426509851 257248190 /nfs/dbraw/zinc/24/81/90/257248190.db2.gz BUBCPSIHKOMVCK-OAHLLOKOSA-N 0 0 322.383 4.177 50 30 DIEARN C#C[C@@H](NCc1cccc(-c2cccnc2)c1)c1ccc(F)cc1 ZINC000408516931 257256003 /nfs/dbraw/zinc/25/60/03/257256003.db2.gz FUFCPTXLVDIUAE-OAQYLSRUSA-N 0 0 316.379 4.352 50 30 DIEARN Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1cccc(O)c1)O2 ZINC000299738324 257256023 /nfs/dbraw/zinc/25/60/23/257256023.db2.gz VTWAHTWKBZYMRF-ZSOIEALJSA-N 0 0 300.741 4.279 50 30 DIEARN O=C(Cc1ccc(Cl)s1)Nc1cccc2c1OCC[C@H]2O ZINC000330032457 257260713 /nfs/dbraw/zinc/26/07/13/257260713.db2.gz NIOBIOUIZDYENA-GFCCVEGCSA-N 0 0 323.801 4.048 50 30 DIEARN O=C(Cc1ccc(Cl)s1)Nc1cccc2c1OCC[C@@H]2O ZINC000330032459 257260817 /nfs/dbraw/zinc/26/08/17/257260817.db2.gz NIOBIOUIZDYENA-LBPRGKRZSA-N 0 0 323.801 4.048 50 30 DIEARN C=CCNC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 ZINC000032193433 257262621 /nfs/dbraw/zinc/26/26/21/257262621.db2.gz BINCKTGAXYMBHZ-UHFFFAOYSA-N 0 0 321.298 4.414 50 30 DIEARN C=C(C)COc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 ZINC000009822770 257263687 /nfs/dbraw/zinc/26/36/87/257263687.db2.gz MEIZMEXDDPNJCQ-OAHLLOKOSA-N 0 0 311.381 4.048 50 30 DIEARN C[C@](O)(C(=O)Nc1ccc2nc(C3CC3)sc2c1)C1CCC1 ZINC000328595183 257264940 /nfs/dbraw/zinc/26/49/40/257264940.db2.gz NGMGDNTVPLKKFL-QGZVFWFLSA-N 0 0 316.426 4.313 50 30 DIEARN Cc1csc(C(=O)N[C@@H](CCO)Cc2ccccc2)c1Cl ZINC000328598767 257265148 /nfs/dbraw/zinc/26/51/48/257265148.db2.gz OJQPYZXMPTWINE-ZDUSSCGKSA-N 0 0 323.845 4.008 50 30 DIEARN CC(C)c1c(Cl)ncnc1NNC(=O)[C@@H]1CCC[C@H](C)C1 ZINC000328598703 257265207 /nfs/dbraw/zinc/26/52/07/257265207.db2.gz NQHIKBQKBXTDOV-WDEREUQCSA-N 0 0 310.829 4.363 50 30 DIEARN Cc1ccc(CCC(=O)NCCCSc2ccccn2)cc1 ZINC000328591563 257265704 /nfs/dbraw/zinc/26/57/04/257265704.db2.gz LYCCSDMUAINQNZ-UHFFFAOYSA-N 0 0 314.454 4.462 50 30 DIEARN CC[C@H](O)C(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1 ZINC000328590337 257265784 /nfs/dbraw/zinc/26/57/84/257265784.db2.gz DKPZZKWLDBIQNQ-ZDUSSCGKSA-N 0 0 324.833 4.055 50 30 DIEARN O=C(Nc1ccsc1Cl)N1CCOC[C@H]1c1ccccc1 ZINC000328587641 257265867 /nfs/dbraw/zinc/26/58/67/257265867.db2.gz DRXKTOMEOVHCKZ-ZDUSSCGKSA-N 0 0 322.817 4.021 50 30 DIEARN O=C1/C(=C/c2ccc3oc4ccccc4c3c2)N2CCC1CC2 ZINC000001421245 331466435 /nfs/dbraw/zinc/46/64/35/331466435.db2.gz SNTPKXGOFCEUNU-ATVHPVEESA-N 0 0 303.361 4.222 50 30 DIEARN C/C(=N\OC(=O)c1cccs1)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000012350795 331529426 /nfs/dbraw/zinc/52/94/26/331529426.db2.gz INXOPCBIJBXJMF-JXIDHOQNSA-N 0 0 303.358 4.224 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccnc1 ZINC000018115518 331577287 /nfs/dbraw/zinc/57/72/87/331577287.db2.gz OXHCYXWMAGJQFK-IBGZPJMESA-N 0 0 319.408 4.304 50 30 DIEARN Cc1oc(-c2ccccc2)nc1CSc1cc(C#N)ccn1 ZINC000390834215 333397654 /nfs/dbraw/zinc/39/76/54/333397654.db2.gz UTEXQYZQAOOFHK-UHFFFAOYSA-N 0 0 307.378 4.209 50 30 DIEARN Cc1ccc(-c2cccc(NC(=O)N3CCC[C@@H](C#N)C3)c2)cc1 ZINC000299792699 334257958 /nfs/dbraw/zinc/25/79/58/334257958.db2.gz GLLHLSMKRGLYOH-INIZCTEOSA-N 0 0 319.408 4.430 50 30 DIEARN C[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1ccc(Cl)cn1 ZINC000330410883 334779335 /nfs/dbraw/zinc/77/93/35/334779335.db2.gz AGJBCPFIBNNEMW-VIFPVBQESA-N 0 0 307.781 4.086 50 30 DIEARN Cc1noc(C)c1[C@H](C)CNC(=O)c1csc(C(C)(C)C)n1 ZINC000330420482 334780696 /nfs/dbraw/zinc/78/06/96/334780696.db2.gz XTEZIZBQIJJXSV-SECBINFHSA-N 0 0 321.446 4.154 50 30 DIEARN C[C@H](Cc1ccncc1)NC(=O)N[C@H]1CCCCC12CCCC2 ZINC000329617685 336010880 /nfs/dbraw/zinc/01/08/80/336010880.db2.gz LSGYEMSAIUUWDA-WBVHZDCISA-N 0 0 315.461 4.019 50 30 DIEARN N#Cc1ccc(OC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000000398238 336220038 /nfs/dbraw/zinc/22/00/38/336220038.db2.gz UAPJMYGBZHLZHF-UHFFFAOYSA-N 0 0 307.136 4.476 50 30 DIEARN C[C@H]1CCc2sc(C(=O)N(CC#N)Cc3ccccc3)cc2C1 ZINC000054246385 337363380 /nfs/dbraw/zinc/36/33/80/337363380.db2.gz ACHSPVZSCMSWRD-AWEZNQCLSA-N 0 0 324.449 4.039 50 30 DIEARN C[C@@H]1CCc2sc(C(=O)N(CC#N)Cc3ccccc3)cc2C1 ZINC000054246384 337363406 /nfs/dbraw/zinc/36/34/06/337363406.db2.gz ACHSPVZSCMSWRD-CQSZACIVSA-N 0 0 324.449 4.039 50 30 DIEARN C=C1C[C@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@]3(C)CC[C@@H]12 ZINC000253497709 337601047 /nfs/dbraw/zinc/60/10/47/337601047.db2.gz HRVOUMJOOZFBIQ-IPTGWOMKSA-N 0 0 314.469 4.435 50 30 DIEARN N#Cc1csc(C(=O)NC2CCC(c3ccccc3)CC2)c1 ZINC000084076030 337844172 /nfs/dbraw/zinc/84/41/72/337844172.db2.gz AZUGUYJFVDEBTP-UHFFFAOYSA-N 0 0 310.422 4.076 50 30 DIEARN CC(=O)c1sc(N=NCc2ccc(C(C)(C)C)cc2)nc1C ZINC000031833905 518497559 /nfs/dbraw/zinc/49/75/59/518497559.db2.gz ZRXFYPBABCRSCU-ZDLGFXPLSA-N 0 0 315.442 4.398 50 30 DIEARN C=C(C)COc1ccccc1CN[C@@H](C)c1nc2ccccc2[nH]1 ZINC000055253636 518623762 /nfs/dbraw/zinc/62/37/62/518623762.db2.gz HRCAHGATEVXLOD-HNNXBMFYSA-N 0 0 321.424 4.369 50 30 DIEARN C=C1CC[C@H]2[C@](C)(CO)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O ZINC000031163476 518664912 /nfs/dbraw/zinc/66/49/12/518664912.db2.gz WKKBRRFSRMDTJB-UMGGQSCQSA-N 0 0 318.457 4.021 50 30 biogenic,in-vitro DIEARN C=CCCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1 ZINC000015063782 518692437 /nfs/dbraw/zinc/69/24/37/518692437.db2.gz DLNZQALVTRMUQP-SFHVURJKSA-N 0 0 300.446 4.179 50 30 DIEARN CC(C)(C)NC(=S)N/N=C/c1ccccc1SC(C)(C)C ZINC000000166583 518753169 /nfs/dbraw/zinc/75/31/69/518753169.db2.gz ZMQKLBQAJJYMRJ-GZTJUZNOSA-N 0 0 323.531 4.174 50 30 DIEARN C=CCc1ccc(OCc2nc3cc(F)ccc3[nH]2)c(OC)c1 ZINC000021658813 519140519 /nfs/dbraw/zinc/14/05/19/519140519.db2.gz WPUMKWLZRHTELJ-UHFFFAOYSA-N 0 0 312.344 4.018 50 30 biogenic DIEARN C=CCn1c(SCc2ccccc2C)nnc1-c1ccccn1 ZINC000000533200 519245118 /nfs/dbraw/zinc/24/51/18/519245118.db2.gz FKCKXGBTWGYGDS-UHFFFAOYSA-N 0 0 322.437 4.127 50 30 DIEARN CCCCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003151023 520019805 /nfs/dbraw/zinc/01/98/05/520019805.db2.gz HROQNAJHKCWELO-UHFFFAOYSA-N 0 0 306.406 4.465 50 30 DIEARN CCCCCCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000002734225 520027337 /nfs/dbraw/zinc/02/73/37/520027337.db2.gz RAYUANZCHYYMAS-SDNWHVSQSA-N 0 0 318.417 4.475 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2cccc(C(C)=O)c2)cc1 ZINC000051318801 520871873 /nfs/dbraw/zinc/87/18/73/520871873.db2.gz VBQPVJUSGKWYDQ-VAWYXSNFSA-N 0 0 309.365 4.096 50 30 DIEARN CC[C@@H](C)C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000058305045 521927211 /nfs/dbraw/zinc/92/72/11/521927211.db2.gz MWSJJAFIJDZTQZ-RISCZKNCSA-N 0 0 314.410 4.041 50 30 DIEARN COc1ccc(Br)cc1/C=C\C(=O)c1ccccc1 ZINC000033759024 523492476 /nfs/dbraw/zinc/49/24/76/523492476.db2.gz BMZHOGMFZKAFFH-CLFYSBASSA-N 0 0 317.182 4.354 50 30 DIEARN Cc1ccc(C[C@@H](C#N)Sc2nnc(C3CC3)n2C2CC2)cc1 ZINC000007906011 524652781 /nfs/dbraw/zinc/65/27/81/524652781.db2.gz CRFPRWAAYOMJJM-INIZCTEOSA-N 0 0 324.453 4.026 50 30 DIEARN C[C@@H]1C[C@H]1C(=O)NC[C@H]1CCC[C@@H](CNC(=O)[C@H]2C[C@H]2C)C1 ZINC000082068097 525473542 /nfs/dbraw/zinc/47/35/42/525473542.db2.gz UTWQKXGNLFEXNL-FGZZBPHYSA-N 0 0 306.450 4.018 50 30 DIEARN COc1cccc(/C=C/C(=O)c2scnc2C)c1OC(C)C ZINC000032912829 525763590 /nfs/dbraw/zinc/76/35/90/525763590.db2.gz ZFKJVXNVUZOAHX-CMDGGOBGSA-N 0 0 317.410 4.143 50 30 DIEARN C[C@@H](C#N)CSc1ccccc1NC(=O)/C=C/c1ccco1 ZINC000065453614 526237306 /nfs/dbraw/zinc/23/73/06/526237306.db2.gz WXCOKFCIQRRTDK-XEHSLEBBSA-N 0 0 312.394 4.183 50 30 DIEARN N#CN=C(Nc1ccc(F)cc1)SCc1cccc(F)c1 ZINC000017724749 526428209 /nfs/dbraw/zinc/42/82/09/526428209.db2.gz ZQJHCFOUKMISIL-UHFFFAOYSA-N 0 0 303.337 4.147 50 30 DIEARN N#CN=C(Nc1cccc(F)c1)SCc1ccccc1F ZINC000018187689 526428779 /nfs/dbraw/zinc/42/87/79/526428779.db2.gz VNLKTNJJZMTOTR-UHFFFAOYSA-N 0 0 303.337 4.147 50 30 DIEARN N#CCC[C@@H](C#N)CSc1nccn1-c1cccc(Cl)c1 ZINC000066400872 526464570 /nfs/dbraw/zinc/46/45/70/526464570.db2.gz FNBPOXUJJYHIFC-LBPRGKRZSA-N 0 0 316.817 4.061 50 30 DIEARN N#C[C@H](Sc1nnc(Cc2cccs2)o1)C1CCCCC1 ZINC000071908691 526509968 /nfs/dbraw/zinc/50/99/68/526509968.db2.gz SNDYVHHNDZCGCP-ZDUSSCGKSA-N 0 0 319.455 4.286 50 30 DIEARN O=[N+]([O-])c1ccccc1CN=Nc1nc(-c2ccccc2)cs1 ZINC000004475407 527397721 /nfs/dbraw/zinc/39/77/21/527397721.db2.gz XLSNLUZCDRMZLK-LICLKQGHSA-N 0 0 324.365 4.164 50 30 DIEARN O=C(/C=C/Sc1ccccn1)c1cccc(Br)c1 ZINC000000174278 527599676 /nfs/dbraw/zinc/59/96/76/527599676.db2.gz GJWHSAKIWYZZJY-VQHVLOKHSA-N 0 0 320.211 4.333 50 30 DIEARN CCCCCCC[C@@H]1SC(=NN=Cc2cccs2)NC1=O ZINC000252601702 563610814 /nfs/dbraw/zinc/61/08/14/563610814.db2.gz FBPACMQMRSRUCU-ZDUSSCGKSA-N 0 0 323.487 4.030 50 30 DIEARN CCCCCCCCCC(=O)Oc1ccc(O)c(C(=O)OC)c1 ZINC000101022670 563848654 /nfs/dbraw/zinc/84/86/54/563848654.db2.gz XPOQWAVNWPNNOF-UHFFFAOYSA-N 0 0 322.401 4.225 50 30 DIEARN Cc1csc(C(C#N)C(=O)[C@H]2C[C@H]2c2cccc(Cl)c2)n1 ZINC000239367327 563879883 /nfs/dbraw/zinc/87/98/83/563879883.db2.gz AIHHJDQXCZOZKF-MELADBBJSA-N 0 0 316.813 4.085 50 30 DIEARN O=[N+]([O-])c1ccccc1N=NCc1cccc(Cl)c1Cl ZINC000252463055 563915269 /nfs/dbraw/zinc/91/52/69/563915269.db2.gz YMLBWRRWZMMPBR-UHFFFAOYSA-N 0 0 310.140 4.348 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@@]12C ZINC000072144099 563419838 /nfs/dbraw/zinc/41/98/38/563419838.db2.gz CLGDBTZPPRVUII-ORZNMBHWSA-N 0 0 306.490 4.473 50 30 DIEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(Br)cc2)s1 ZINC000000065211 563212448 /nfs/dbraw/zinc/21/24/48/563212448.db2.gz PDHIFDZDOZWTDB-NTUHNPAUSA-N 0 0 311.160 4.169 50 30 DIEARN O=C1ON=C(c2ccccc2)/C1=C/c1ccc(Cl)cc1Cl ZINC000000043606 563211638 /nfs/dbraw/zinc/21/16/38/563211638.db2.gz PJYBIQNNUCHPQE-JYRVWZFOSA-N 0 0 318.159 4.338 50 30 DIEARN O=C1CCCC2=C1C(CCc1ccccc1)C1=C(CCCC1=O)O2 ZINC000000051882 563212081 /nfs/dbraw/zinc/21/20/81/563212081.db2.gz DCTQYTVASDVBQQ-UHFFFAOYSA-N 0 0 322.404 4.280 50 30 DIEARN CC(=O)CSc1sc(C(C)=O)c(-c2ccccc2)c1C#N ZINC000000149940 563224684 /nfs/dbraw/zinc/22/46/84/563224684.db2.gz PWDVSXGRJDZCOQ-UHFFFAOYSA-N 0 0 315.419 4.170 50 30 DIEARN Cc1ccc(C(=O)/C=C/OC(=O)c2ccc(Cl)cc2)cc1 ZINC000000174431 563228090 /nfs/dbraw/zinc/22/80/90/563228090.db2.gz RJYYEXWYEVAJPL-ZHACJKMWSA-N 0 0 300.741 4.202 50 30 DIEARN CC(=O)c1sc(N=NC2C[C@H]3C[C@@H]2[C@H](C)C3(C)C)nc1C ZINC000000273406 563235131 /nfs/dbraw/zinc/23/51/31/563235131.db2.gz BDAWXLVCNJCAEV-XGMDGNKISA-N 0 0 305.447 4.124 50 30 DIEARN COc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1OC ZINC000000302784 563238023 /nfs/dbraw/zinc/23/80/23/563238023.db2.gz GUEKPDGCTUBBGO-OAHLLOKOSA-N 0 0 323.392 4.146 50 30 DIEARN COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1 ZINC000000477248 563262295 /nfs/dbraw/zinc/26/22/95/563262295.db2.gz OGMYIYPDJCDHDF-UHFFFAOYSA-N 0 0 320.392 4.283 50 30 DIEARN S=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1 ZINC000000525226 563264907 /nfs/dbraw/zinc/26/49/07/563264907.db2.gz MZLKKVPCKGFSOT-RQZCQDPDSA-N 0 0 324.236 4.314 50 30 DIEARN CCCCCCC[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2c3ccccc3[nH]c21 ZINC000002026665 563298181 /nfs/dbraw/zinc/29/81/81/563298181.db2.gz VADYAQMHULVEOU-IRXDYDNUSA-N 0 0 314.429 4.168 50 30 DIEARN Fc1nc(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F ZINC000002147209 563300067 /nfs/dbraw/zinc/30/00/67/563300067.db2.gz DQUZAWIYRDKTSR-UHFFFAOYSA-N 0 0 317.110 4.001 50 30 DIEARN Cc1nn(CCC#N)c(C)c1Cc1c(Cl)cccc1Cl ZINC000002148867 563301091 /nfs/dbraw/zinc/30/10/91/563301091.db2.gz QGUKAEARYVRREJ-UHFFFAOYSA-N 0 0 308.212 4.311 50 30 DIEARN CCCCCCCC[C@@H]1C[C@H](C(=O)Nc2ccccc2)C(=O)O1 ZINC000002187222 563301477 /nfs/dbraw/zinc/30/14/77/563301477.db2.gz TVVDLGOCXOWACB-IAGOWNOFSA-N 0 0 317.429 4.307 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(C)c(C)c2)cc1OC ZINC000004179446 563326145 /nfs/dbraw/zinc/32/61/45/563326145.db2.gz BOSIDHYJPJVALH-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN c1csc(CN=Nc2ncnc3sc4c(c32)CCCC4)c1 ZINC000004133005 563326383 /nfs/dbraw/zinc/32/63/83/563326383.db2.gz JJXQJLVNRQFYQY-QGMBQPNBSA-N 0 0 314.439 4.078 50 30 DIEARN COc1ccc(-c2nc(N=NCc3ccco3)sc2C)cc1 ZINC000006280100 563331751 /nfs/dbraw/zinc/33/17/51/563331751.db2.gz LMMAJOUYJWFAKN-LICLKQGHSA-N 0 0 313.382 4.166 50 30 DIEARN O=C1N=C(Nc2ccc(F)cc2)C(=Cc2cccs2)S1 ZINC000002708698 563339101 /nfs/dbraw/zinc/33/91/01/563339101.db2.gz WWVRUDZBRNOWKX-WQLSENKSSA-N 0 0 304.371 4.415 50 30 DIEARN CNC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008683716 563348790 /nfs/dbraw/zinc/34/87/90/563348790.db2.gz LDCKVPAIAYTJBO-UHFFFAOYSA-N 0 0 300.471 4.482 50 30 DIEARN Fc1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1 ZINC000008830247 563350853 /nfs/dbraw/zinc/35/08/53/563350853.db2.gz CAZHFDOAPGZBNA-UHFFFAOYSA-N 0 0 308.809 4.420 50 30 DIEARN CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(F)cc3)c3cccc1c32 ZINC000012407340 563368869 /nfs/dbraw/zinc/36/88/69/563368869.db2.gz RLTZOQAKMDEAJT-OQKWZONESA-N 0 0 320.367 4.489 50 30 DIEARN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cccc(F)c1 ZINC000012416655 563369320 /nfs/dbraw/zinc/36/93/20/563369320.db2.gz QJQDOXXDPHELNM-SFHVURJKSA-N 0 0 321.355 4.053 50 30 DIEARN CCn1c2ccc(/C(C)=N\O)cc2c2cc(/C(C)=N\O)ccc21 ZINC000013110425 563378293 /nfs/dbraw/zinc/37/82/93/563378293.db2.gz SMADFIJMWGFTLC-YZLQMOBTSA-N 0 0 309.369 4.211 50 30 DIEARN CCN(Cc1ccncc1)C(=S)Nc1ccc(Cl)cc1 ZINC000013684455 563385604 /nfs/dbraw/zinc/38/56/04/563385604.db2.gz XJTNJSDPZYNPNX-UHFFFAOYSA-N 0 0 305.834 4.174 50 30 DIEARN C=CCOc1ccc(CN(C)C(=O)c2c[nH]c3ccccc32)cc1 ZINC000032736292 563388542 /nfs/dbraw/zinc/38/85/42/563388542.db2.gz XVUYXYASTLEUAI-UHFFFAOYSA-N 0 0 320.392 4.005 50 30 DIEARN CC(=O)Nc1ccc(C(C)=NN=c2[nH]c3ccccc3s2)cc1 ZINC000015011836 563405312 /nfs/dbraw/zinc/40/53/12/563405312.db2.gz JDVVJYSOPAYZFZ-RGVLZGJSSA-N 0 0 324.409 4.091 50 30 DIEARN CCOc1cc(C#N)ccc1OCc1cc(-c2ccccc2)on1 ZINC000010637407 563415340 /nfs/dbraw/zinc/41/53/40/563415340.db2.gz KANNJVSWJIYATP-UHFFFAOYSA-N 0 0 320.348 4.191 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C ZINC000072144096 563419102 /nfs/dbraw/zinc/41/91/02/563419102.db2.gz CLGDBTZPPRVUII-FPPGBKCQSA-N 0 0 306.490 4.473 50 30 DIEARN CSc1nc(-c2ccccc2)c(C#N)c(N2CCCC[C@@H]2C)n1 ZINC000033025707 563466674 /nfs/dbraw/zinc/46/66/74/563466674.db2.gz JARZQTVHDDJKHU-ZDUSSCGKSA-N 0 0 324.453 4.116 50 30 DIEARN N#Cc1c2c(sc1NC1=CC(=O)CCC1)CCCCCC2 ZINC000004625248 563477595 /nfs/dbraw/zinc/47/75/95/563477595.db2.gz SJTAZRDIBWXXOL-UHFFFAOYSA-N 0 0 300.427 4.328 50 30 DIEARN C=CCn1c(C)csc1=Nc1cccc(Br)c1 ZINC000254305673 563480160 /nfs/dbraw/zinc/48/01/60/563480160.db2.gz UOWFXMAQUZQNHW-UHFFFAOYSA-N 0 0 309.232 4.039 50 30 DIEARN CCOc1ccc(NC(=S)Nc2ccc(C)c(C#N)c2)cc1 ZINC000000049060 563512331 /nfs/dbraw/zinc/51/23/31/563512331.db2.gz FVWOBDHIWFFTQK-UHFFFAOYSA-N 0 0 311.410 4.074 50 30 DIEARN COC(=O)c1ccc(/C=N/c2ccc3c4c(cccc42)CC3)cc1 ZINC000000058448 563515508 /nfs/dbraw/zinc/51/55/08/563515508.db2.gz WLOUEAGTIVOYHO-LPYMAVHISA-N 0 0 315.372 4.476 50 30 DIEARN Cc1ccc(CNc2oc(-c3ccc(F)cc3)nc2C#N)cc1 ZINC000000065789 563517569 /nfs/dbraw/zinc/51/75/69/563517569.db2.gz NBXWSBWBKXAKJD-UHFFFAOYSA-N 0 0 307.328 4.273 50 30 DIEARN C=CCc1ccccc1OCc1nc2cc(OCC)ccc2[nH]1 ZINC000033327167 563521894 /nfs/dbraw/zinc/52/18/94/563521894.db2.gz ANYSYMDYJFKGQU-UHFFFAOYSA-N 0 0 308.381 4.269 50 30 DIEARN Cc1ccc(S(=O)(=O)/N=C/c2ccc(C(C)(C)C)cc2)cc1 ZINC000000078908 563523359 /nfs/dbraw/zinc/52/33/59/563523359.db2.gz HHJDNCIVRQPSHF-CPNJWEJPSA-N 0 0 315.438 4.100 50 30 DIEARN C=C(C)CNc1ccc(C(=O)Nc2ccc(OCC)cc2)cc1 ZINC000011549795 563531321 /nfs/dbraw/zinc/53/13/21/563531321.db2.gz ZUBPNUKWFIIAJZ-UHFFFAOYSA-N 0 0 310.397 4.326 50 30 DIEARN C=CC/N=C\c1ccc2oc(C(=O)OCC)c(C)c2c1Cl ZINC000100047695 563538088 /nfs/dbraw/zinc/53/80/88/563538088.db2.gz OFZUUDRPJBZAQV-NVMNQCDNSA-N 0 0 305.761 4.176 50 30 DIEARN CCC(Cl)=NOC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000097944338 563543470 /nfs/dbraw/zinc/54/34/70/563543470.db2.gz FJQYVRHLYYAXHX-GZTJUZNOSA-N 0 0 311.794 4.009 50 30 DIEARN CCCC(Nc1ccc(OC)cc1)=C1C(=O)CC(C)(C)CC1=O ZINC000100465602 563551074 /nfs/dbraw/zinc/55/10/74/563551074.db2.gz ILGRUIRXPMCUCX-UHFFFAOYSA-N 0 0 315.413 4.120 50 30 DIEARN CCOc1ccc2c(c1)C(=O)/C(=C\NCc1cccs1)S2 ZINC000100575109 563551792 /nfs/dbraw/zinc/55/17/92/563551792.db2.gz DIDSMIHVEJPTCF-XNTDXEJSSA-N 0 0 317.435 4.066 50 30 DIEARN CCc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100568923 563551896 /nfs/dbraw/zinc/55/18/96/563551896.db2.gz AMZHPZYULKJTIH-UHFFFAOYSA-N 0 0 319.404 4.261 50 30 DIEARN N#CC(=NNc1ccccc1Cl)C(=O)c1ccccc1Cl ZINC000103612466 563561093 /nfs/dbraw/zinc/56/10/93/563561093.db2.gz JBQZNYZKTMZEGE-XSFVSMFZSA-N 0 0 318.163 4.168 50 30 DIEARN COc1cc2c(Cl)c(C#N)cnc2cc1OCc1ccccc1 ZINC000085210383 563567845 /nfs/dbraw/zinc/56/78/45/563567845.db2.gz YVPONOUVXOCATL-UHFFFAOYSA-N 0 0 324.767 4.347 50 30 DIEARN CCC(=CC(=O)c1ccccc1)Nc1ccc(OC)cc1OC ZINC000100519675 563594529 /nfs/dbraw/zinc/59/45/29/563594529.db2.gz DDQWJXQZPYKKER-NTCAYCPXSA-N 0 0 311.381 4.293 50 30 DIEARN CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000005111635 563597367 /nfs/dbraw/zinc/59/73/67/563597367.db2.gz HPHOLVZMBJQGFC-CABCVRRESA-N 0 0 322.408 4.478 50 30 DIEARN COc1ccc(Br)cc1C=Nc1ccccc1F ZINC000252617388 563610687 /nfs/dbraw/zinc/61/06/87/563610687.db2.gz KRSJCRUKJNCRSP-UHFFFAOYSA-N 0 0 308.150 4.347 50 30 DIEARN CC(=NN=c1[nH]c2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000252624778 563610803 /nfs/dbraw/zinc/61/08/03/563610803.db2.gz PUUSUCIKMFPDJV-UHFFFAOYSA-N 0 0 312.354 4.041 50 30 DIEARN O=C(/C=C/C(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003168031 563622093 /nfs/dbraw/zinc/62/20/93/563622093.db2.gz HHHSTAAMVPRUBF-ZHACJKMWSA-N 0 0 315.166 4.071 50 30 DIEARN O/N=C\c1c(Sc2ccc(Cl)cc2)nc2sccn12 ZINC000100923045 563646996 /nfs/dbraw/zinc/64/69/96/563646996.db2.gz VLVHXNXVJGHAGI-AUWJEWJLSA-N 0 0 309.803 4.009 50 30 DIEARN Cc1nc2ccc(NC(=S)NCc3ccccc3)cc2nc1C ZINC000013518909 563659936 /nfs/dbraw/zinc/65/99/36/563659936.db2.gz HAJIXXNWZXPABP-UHFFFAOYSA-N 0 0 322.437 4.145 50 30 DIEARN CCCCCNC(C)=C1Sc2ccc(OCC)cc2C1=O ZINC000103246493 563666827 /nfs/dbraw/zinc/66/68/27/563666827.db2.gz CBASPOKDEQMSOY-ATVHPVEESA-N 0 0 305.443 4.385 50 30 DIEARN CCO[P@@](=O)(C#Cc1ccccc1)[C@@H](O)c1ccc(F)cc1 ZINC000000548004 563669310 /nfs/dbraw/zinc/66/93/10/563669310.db2.gz NUPBQEKAMMSXQM-VGSWGCGISA-N 0 0 318.284 4.140 50 30 DIEARN CCO[P@@](=O)(C#Cc1ccccc1)[C@@](C)(O)c1ccccc1 ZINC000000547576 563669464 /nfs/dbraw/zinc/66/94/64/563669464.db2.gz CMJBTDQABTUOFJ-GCJKJVERSA-N 0 0 314.321 4.175 50 30 DIEARN N#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21 ZINC000000573742 563674075 /nfs/dbraw/zinc/67/40/75/563674075.db2.gz FCMUNUBGLSYLNQ-UHFFFAOYSA-N 0 0 300.361 4.154 50 30 DIEARN Cc1ccc(Cl)cc1NC(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319066 563675463 /nfs/dbraw/zinc/67/54/63/563675463.db2.gz KRNZTXVDHXOCED-UHFFFAOYSA-N 0 0 323.783 4.114 50 30 DIEARN CCCCCCCCCNC(CC)=C1SC(=S)NC1=O ZINC000105393284 563676853 /nfs/dbraw/zinc/67/68/53/563676853.db2.gz FLSMSBGKZZEURT-OUKQBFOZSA-N 0 0 314.520 4.096 50 30 DIEARN Cc1cc(C)c(NC=CC(=O)c2ccc3c(c2)OCO3)c(C)c1 ZINC000044842354 563684650 /nfs/dbraw/zinc/68/46/50/563684650.db2.gz OAGVPCCBQWRJAK-VOTSOKGWSA-N 0 0 309.365 4.149 50 30 DIEARN Cc1cc(Cl)ccc1NC=CC(=O)c1ccc2c(c1)OCO2 ZINC000044842744 563685112 /nfs/dbraw/zinc/68/51/12/563685112.db2.gz NEGWFYPVKZDVDG-VOTSOKGWSA-N 0 0 315.756 4.186 50 30 DIEARN COc1cc(NC=CC(=O)c2ccc(C)c(C)c2)cc(OC)c1 ZINC000044843907 563685386 /nfs/dbraw/zinc/68/53/86/563685386.db2.gz YTBXPXNAUNKDON-BQYQJAHWSA-N 0 0 311.381 4.129 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccccc2Cl)cc1OC ZINC000044975026 563687103 /nfs/dbraw/zinc/68/71/03/563687103.db2.gz HUHVDWUMBKPEHQ-MDZDMXLPSA-N 0 0 317.772 4.166 50 30 DIEARN N#CC1(C(=O)NCC2(c3ccccc3)CCCCC2)CCCCC1 ZINC000048274857 563694931 /nfs/dbraw/zinc/69/49/31/563694931.db2.gz FJXUFQWKIXWAOP-UHFFFAOYSA-N 0 0 324.468 4.479 50 30 DIEARN C[C@@H](c1ccccc1)n1cnnc1SCc1ccccc1C#N ZINC000048356065 563697678 /nfs/dbraw/zinc/69/76/78/563697678.db2.gz JUPFDVKEUWPESN-AWEZNQCLSA-N 0 0 320.421 4.051 50 30 DIEARN CCOc1cc(/C=C\C(=O)c2scnc2C)cc(Cl)c1O ZINC000048558024 563699269 /nfs/dbraw/zinc/69/92/69/563699269.db2.gz HDLJBETZSRWSBF-PLNGDYQASA-N 0 0 323.801 4.105 50 30 DIEARN CN=C(Nc1ccc(F)cc1F)c1cccc(C(F)(F)F)c1 ZINC000049772137 563702307 /nfs/dbraw/zinc/70/23/07/563702307.db2.gz RJUKCQSGYMLLLN-UHFFFAOYSA-N 0 0 314.257 4.281 50 30 DIEARN S=c1[n-]nc(-c2ccco2)n1N=Cc1cccc2ccccc12 ZINC000001304971 563705708 /nfs/dbraw/zinc/70/57/08/563705708.db2.gz XOGORQHFLNTOLI-WOJGMQOQSA-N 0 0 320.377 4.236 50 30 DIEARN C=CCn1c(SC[C@H]2CCCCO2)nnc1C1CCCCC1 ZINC000007985810 563718377 /nfs/dbraw/zinc/71/83/77/563718377.db2.gz WJLHUHSMCGTTBI-OAHLLOKOSA-N 0 0 321.490 4.173 50 30 DIEARN COc1ccc(C(=O)C=CNc2c(C)cccc2C)cc1OC ZINC000032194256 563723197 /nfs/dbraw/zinc/72/31/97/563723197.db2.gz NIISSRNRCJYTQH-ZHACJKMWSA-N 0 0 311.381 4.129 50 30 DIEARN CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1 ZINC000606422499 563743780 /nfs/dbraw/zinc/74/37/80/563743780.db2.gz YUUZPAJTKOFABJ-UNOMPAQXSA-N 0 0 323.421 4.459 50 30 DIEARN N#Cc1cccc(N[C@@H](C[C@H]2CCOC2)c2ccc(F)cc2)c1 ZINC000585135262 563781715 /nfs/dbraw/zinc/78/17/15/563781715.db2.gz VVELFSZACCUFNA-BEFAXECRSA-N 0 0 310.372 4.277 50 30 DIEARN CCCn1c2cc(C(F)(F)F)ccc2nc1S[C@H](C)C#N ZINC000012520211 563796929 /nfs/dbraw/zinc/79/69/29/563796929.db2.gz XRIMZRJAYWLPMK-SECBINFHSA-N 0 0 313.348 4.469 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@@H]1CCC2=O ZINC000004026134 563807505 /nfs/dbraw/zinc/80/75/05/563807505.db2.gz JLTXGDODGVGDDX-LZHQGQFHSA-N 0 0 313.441 4.061 50 30 biogenic DIEARN N#Cc1c(SCc2ccc(Cl)cc2)nc2sccn12 ZINC000001395707 563815892 /nfs/dbraw/zinc/81/58/92/563815892.db2.gz MKKGVTZPPJLVCZ-UHFFFAOYSA-N 0 0 305.815 4.213 50 30 DIEARN CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1ccc(C(=O)[O-])cc1 ZINC000055089847 563815952 /nfs/dbraw/zinc/81/59/52/563815952.db2.gz VEYLWRMQRAYDBB-QGZVFWFLSA-N 0 0 321.420 4.037 50 30 DIEARN Cc1ccc(-c2c3c(nc(C)c2C#N)-c2ccccc2C3=O)cc1 ZINC000001390321 563816758 /nfs/dbraw/zinc/81/67/58/563816758.db2.gz GADHPDRSTWNBCG-UHFFFAOYSA-N 0 0 310.356 4.449 50 30 DIEARN CC(C)Oc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N ZINC000001393453 563817619 /nfs/dbraw/zinc/81/76/19/563817619.db2.gz QMBYCZUAFGZSEG-UHFFFAOYSA-N 0 0 315.376 4.469 50 30 DIEARN C=C1N(CCc2ccccc2)C(=O)O[C@]1(C)Cc1ccccc1 ZINC000001423660 563822833 /nfs/dbraw/zinc/82/28/33/563822833.db2.gz DBDLNYGIQGIAGT-HXUWFJFHSA-N 0 0 307.393 4.196 50 30 DIEARN C=CCN(C(=O)c1ccc(C)s1)c1nc2ccccc2s1 ZINC000014250855 563839440 /nfs/dbraw/zinc/83/94/40/563839440.db2.gz JTLQGULKZYNWMU-UHFFFAOYSA-N 0 0 314.435 4.499 50 30 DIEARN C=CCn1c(=O)c2c([nH]c1=S)-c1ccccc1CC21CCCC1 ZINC000001288534 563841297 /nfs/dbraw/zinc/84/12/97/563841297.db2.gz FXPYPGVDNFHWBK-UHFFFAOYSA-N 0 0 324.449 4.127 50 30 DIEARN C=CCCOc1ccc(C(=O)Oc2ccc(C#N)cc2C)cc1 ZINC000002187126 563841942 /nfs/dbraw/zinc/84/19/42/563841942.db2.gz NLCOSRWXFPUHAU-UHFFFAOYSA-N 0 0 307.349 4.041 50 30 DIEARN C=CCNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc21 ZINC000002086209 563842009 /nfs/dbraw/zinc/84/20/09/563842009.db2.gz UXTPZSFVDVOZKR-UHFFFAOYSA-N 0 0 302.377 4.126 50 30 DIEARN C=CCOc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)n1 ZINC000002472369 563842599 /nfs/dbraw/zinc/84/25/99/563842599.db2.gz YWIMZZCQIIUZQQ-UHFFFAOYSA-N 0 0 318.376 4.384 50 30 DIEARN CCO[C@H](C)c1nc(CNc2ccc(Cl)c(C#N)c2)cs1 ZINC000086190659 563844782 /nfs/dbraw/zinc/84/47/82/563844782.db2.gz DMPQBEKSTWRHQT-SNVBAGLBSA-N 0 0 321.833 4.378 50 30 DIEARN CC(C)=NOCC(=O)N1c2ccccc2Sc2ccccc21 ZINC000045069041 563847870 /nfs/dbraw/zinc/84/78/70/563847870.db2.gz BUWLUGCBVRZSCY-UHFFFAOYSA-N 0 0 312.394 4.228 50 30 DIEARN COc1ccc2ccccc2c1C=C1C(=O)c2ccccc2C1=O ZINC000006174659 563851017 /nfs/dbraw/zinc/85/10/17/563851017.db2.gz NQHXZLAUUJOMPR-UHFFFAOYSA-N 0 0 314.340 4.311 50 30 DIEARN O=C1C(=C2SCCS2)CC/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000075271612 563862291 /nfs/dbraw/zinc/86/22/91/563862291.db2.gz WRKBCUIDKXEYSE-FLIBITNWSA-N 0 0 319.407 4.033 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OC(F)F ZINC000007065622 563863540 /nfs/dbraw/zinc/86/35/40/563863540.db2.gz YNNKLYVEGSLYLO-KRXBUXKQSA-N 0 0 322.282 4.332 50 30 DIEARN Cc1csc(C(C#N)C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)n1 ZINC000239367326 563879940 /nfs/dbraw/zinc/87/99/40/563879940.db2.gz AIHHJDQXCZOZKF-BFHYXJOUSA-N 0 0 316.813 4.085 50 30 DIEARN S=C1N=NC(C2CCCCC2)N1N=Cc1ccccc1Cl ZINC000244787933 563881383 /nfs/dbraw/zinc/88/13/83/563881383.db2.gz QGMZQDSFJWFOAK-UHFFFAOYSA-N 0 0 320.849 4.150 50 30 DIEARN C[C@@H]1C2=C(CC(C)(C)C/C2=N\O)NC2=C1/C(=N\O)CC(C)(C)C2 ZINC000245253947 563881677 /nfs/dbraw/zinc/88/16/77/563881677.db2.gz USYNOYSHPJMALF-FGSHJAEVSA-N 0 0 317.433 4.034 50 30 DIEARN CCCCn1c2ccccc2nc1/N=C/c1ccc([N+](=O)[O-])o1 ZINC000002066510 563891586 /nfs/dbraw/zinc/89/15/86/563891586.db2.gz ZTOJHAJAAPTGQP-GZTJUZNOSA-N 0 0 312.329 4.088 50 30 DIEARN Cc1c(C(=O)c2c(F)cccc2F)c2ccccn2c1CCC#N ZINC000006848428 563897094 /nfs/dbraw/zinc/89/70/94/563897094.db2.gz CZEVMQOYDKFUTR-UHFFFAOYSA-N 0 0 324.330 4.213 50 30 DIEARN N#Cc1ccccc1-c1ccccc1C(=O)NC1CCCCC1 ZINC000007276513 563905163 /nfs/dbraw/zinc/90/51/63/563905163.db2.gz UIILGASQNHNTAG-UHFFFAOYSA-N 0 0 304.393 4.288 50 30 DIEARN Cc1ncc(CNc2ccccc2Oc2ncccc2C#N)s1 ZINC000076061795 563912115 /nfs/dbraw/zinc/91/21/15/563912115.db2.gz ATIUIQWDRKNXOL-UHFFFAOYSA-N 0 0 322.393 4.123 50 30 DIEARN COc1ccc(CN=Nc2ccccc2[N+](=O)[O-])c2ccccc12 ZINC000252459928 563915138 /nfs/dbraw/zinc/91/51/38/563915138.db2.gz AGOQJPJYSRMKRI-UHFFFAOYSA-N 0 0 321.336 4.203 50 30 DIEARN CCOc1ccccc1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000252463112 563915349 /nfs/dbraw/zinc/91/53/49/563915349.db2.gz YXWLMSWVJWPGIJ-UHFFFAOYSA-N 0 0 304.733 4.398 50 30 DIEARN CC1(C)c2ccccc2N2C[C@@H](O)CC(/C=N/c3ccccc3)=C21 ZINC000002138214 563915466 /nfs/dbraw/zinc/91/54/66/563915466.db2.gz GMZNFWJACWWJFX-KOWBDXASSA-N 0 0 318.420 4.205 50 30 biogenic DIEARN CC(N=Nc1nc(-c2ccccc2)cs1)c1cccc(O)c1 ZINC000252588358 563917178 /nfs/dbraw/zinc/91/71/78/563917178.db2.gz ABDLYYSKKQVDMS-UHFFFAOYSA-N 0 0 309.394 4.352 50 30 DIEARN O=[N+]([O-])c1cccc(C=Nc2ccccc2Br)c1 ZINC000252602893 563917542 /nfs/dbraw/zinc/91/75/42/563917542.db2.gz FLSZSGPXPUXJRW-UHFFFAOYSA-N 0 0 305.131 4.108 50 30 DIEARN Ic1ccccc1N=Cc1ccccc1 ZINC000252610078 563917749 /nfs/dbraw/zinc/91/77/49/563917749.db2.gz HZAGLCFCJPJRJK-UHFFFAOYSA-N 0 0 307.134 4.042 50 30 DIEARN N#Cc1cccc(C(=O)N[C@H](c2cccs2)c2ccccc2)c1 ZINC000007739282 563918555 /nfs/dbraw/zinc/91/85/55/563918555.db2.gz HNIKSUBFCFDUPU-SFHVURJKSA-N 0 0 318.401 4.139 50 30 DIEARN C=CCNC(=O)c1cc2sc(C)cc2n1Cc1ccc(C)cc1 ZINC000037542013 563918756 /nfs/dbraw/zinc/91/87/56/563918756.db2.gz QHUZJYRHWYNXGA-UHFFFAOYSA-N 0 0 324.449 4.284 50 30 DIEARN N#CC(=NNc1ccccc1Cl)C(=O)c1ccc(Cl)cc1 ZINC000252621041 563918965 /nfs/dbraw/zinc/91/89/65/563918965.db2.gz MRRNPDTXNCABQA-UHFFFAOYSA-N 0 0 318.163 4.168 50 30 DIEARN N#Cc1ccccc1OCC(=O)c1cc(Cl)sc1Cl ZINC000007785502 563919345 /nfs/dbraw/zinc/91/93/45/563919345.db2.gz MURJRTVCLPVBTE-UHFFFAOYSA-N 0 0 312.177 4.188 50 30 DIEARN CC(N=Nc1ccccc1)=NN=c1sc2ccccc2n1C ZINC000252629917 563919475 /nfs/dbraw/zinc/91/94/75/563919475.db2.gz UQHIGTZWNBVTSA-UHFFFAOYSA-N 0 0 309.398 4.258 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NO)CC[C@]34C)[C@H]1CC[C@H]2O ZINC000252631066 563919988 /nfs/dbraw/zinc/91/99/88/563919988.db2.gz VHLNMRCAXRWHOK-RDHBQNTISA-N 0 0 305.462 4.220 50 30 DIEARN C=CCSc1nc2ccccc2c2nc(-c3ccccc3)nn21 ZINC000002242246 563920786 /nfs/dbraw/zinc/92/07/86/563920786.db2.gz NXWCYCWQFBJNRF-UHFFFAOYSA-N 0 0 318.405 4.223 50 30 DIEARN CCCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 ZINC000002268019 563920911 /nfs/dbraw/zinc/92/09/11/563920911.db2.gz DHYINZKOECIVEY-UHFFFAOYSA-N 0 0 307.393 4.286 50 30 DIEARN COc1ccc(O)c(/C=N/n2c3ccccc3c3ccccc32)c1 ZINC000002292886 563925453 /nfs/dbraw/zinc/92/54/53/563925453.db2.gz FNMSAXRHQDAKBQ-FYJGNVAPSA-N 0 0 316.360 4.391 50 30 DIEARN Cc1nn2cc(C#N)c(-c3ccccc3)nc2c1-c1ccccc1 ZINC000002345869 563926158 /nfs/dbraw/zinc/92/61/58/563926158.db2.gz HNMKVHXUZVVAJP-UHFFFAOYSA-N 0 0 310.360 4.243 50 30 DIEARN Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000035653 563926373 /nfs/dbraw/zinc/92/63/73/563926373.db2.gz VLNMDZFCWORTBE-NSHDSACASA-N 0 0 310.422 4.305 50 30 DIEARN C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]21CCO1 ZINC000253498681 563926384 /nfs/dbraw/zinc/92/63/84/563926384.db2.gz KIQVNALXPHVLAB-BOQPXBONSA-N 0 0 300.442 4.287 50 30 biogenic DIEARN COc1ccc(Nc2oc(-c3ccccc3C)nc2C#N)cc1 ZINC000000468224 563926820 /nfs/dbraw/zinc/92/68/20/563926820.db2.gz UUVVMIVWWLXOQB-UHFFFAOYSA-N 0 0 305.337 4.274 50 30 DIEARN CCN(CC)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000000471532 563926908 /nfs/dbraw/zinc/92/69/08/563926908.db2.gz DHNCDVJMZMVMNY-UHFFFAOYSA-N 0 0 310.422 4.191 50 30 DIEARN C[S@](=O)c1scc(-c2cccc(C(F)(F)F)c2)c1C#N ZINC000008637196 563927528 /nfs/dbraw/zinc/92/75/28/563927528.db2.gz ODZMVNKYZVHJKW-HXUWFJFHSA-N 0 0 315.341 4.043 50 30 DIEARN N#Cc1cccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1 ZINC000077455896 563927663 /nfs/dbraw/zinc/92/76/63/563927663.db2.gz QOKVNZCNSTUPHL-SFHVURJKSA-N 0 0 308.356 4.065 50 30 DIEARN N#Cc1ccccc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1 ZINC000077320622 563927748 /nfs/dbraw/zinc/92/77/48/563927748.db2.gz NAEGPVMNOZOCFV-GOSISDBHSA-N 0 0 308.356 4.065 50 30 DIEARN N#CCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 ZINC000002403980 563927832 /nfs/dbraw/zinc/92/78/32/563927832.db2.gz XVDMVVACNHTRQC-UHFFFAOYSA-N 0 0 311.724 4.016 50 30 biogenic DIEARN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000012877346 563928962 /nfs/dbraw/zinc/92/89/62/563928962.db2.gz VHLNMRCAXRWHOK-FMPYOAEHSA-N 0 0 305.462 4.220 50 30 biogenic,in-vitro DIEARN C[C@H]1CCN(C(=O)c2ccc(C#N)cc2)c2ccccc2S1 ZINC000012998122 563929159 /nfs/dbraw/zinc/92/91/59/563929159.db2.gz UNHXTXMUEGXEIP-ZDUSSCGKSA-N 0 0 308.406 4.089 50 30 DIEARN C#CCCCCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 ZINC000095983768 563933922 /nfs/dbraw/zinc/93/39/22/563933922.db2.gz GEVIQFWIRUYVMT-OAHLLOKOSA-N 0 0 312.438 4.153 50 30 DIEARN O=C(/C=C\c1nccn1CC(F)(F)F)c1ccc(Cl)s1 ZINC000096035649 563935272 /nfs/dbraw/zinc/93/52/72/563935272.db2.gz DEVJCUPWRKVTHB-RJRFIUFISA-N 0 0 320.723 4.056 50 30 DIEARN C=CCOc1ccc(/C=C\C(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000096035494 563935302 /nfs/dbraw/zinc/93/53/02/563935302.db2.gz IXLAJINHGINHQN-XFFZJAGNSA-N 0 0 324.376 4.165 50 30 DIEARN CCn1nc(C)c(/C=C\C(=O)c2cccc(C(F)(F)F)c2)c1C ZINC000096298189 563936394 /nfs/dbraw/zinc/93/63/94/563936394.db2.gz UYSFQIXQSCHEMC-HJWRWDBZSA-N 0 0 322.330 4.435 50 30 DIEARN CC1CCN(c2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)CC1 ZINC000096346248 563936475 /nfs/dbraw/zinc/93/64/75/563936475.db2.gz KWLCUEJHYHXIRX-HOTGVXAUSA-N 0 0 307.397 4.054 50 30 DIEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1NCc1ccccc1 ZINC000096346467 563936482 /nfs/dbraw/zinc/93/64/82/563936482.db2.gz WOWADPVSWCQLHJ-DLBZAZTESA-N 0 0 315.376 4.429 50 30 DIEARN CC(C)Oc1nnc(S[C@@H](C)c2ccc(C#N)cc2)s1 ZINC000096410877 563936910 /nfs/dbraw/zinc/93/69/10/563936910.db2.gz XFQIMYQOMWFCIU-JTQLQIEISA-N 0 0 305.428 4.050 50 30 DIEARN CCOc1ccc2c(c1)O/C(=C\c1cn(C)c3ccccc13)C2=O ZINC000028182496 563938798 /nfs/dbraw/zinc/93/87/98/563938798.db2.gz QHCAPSWODALAEJ-GRSHGNNSSA-N 0 0 319.360 4.193 50 30 DIEARN C[N@H+](CCC[C@H]1CCCO1)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215578935 563939133 /nfs/dbraw/zinc/93/91/33/563939133.db2.gz ZSNAOYMJGBVLIB-KRWDZBQOSA-N 0 0 324.424 4.209 50 30 DIEARN CC(C)c1ccc(/C=N/N(C)C(=S)Nc2ccccc2)cc1 ZINC000670419539 563940348 /nfs/dbraw/zinc/94/03/48/563940348.db2.gz XJMDOTNSTNXSGZ-CPNJWEJPSA-N 0 0 311.454 4.473 50 30 DIEARN N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000003104900 563942058 /nfs/dbraw/zinc/94/20/58/563942058.db2.gz HGJNDAUSNBSILO-UHFFFAOYSA-N 0 0 309.731 4.475 50 30 DIEARN N#Cc1cccc(C(=O)N2CCC[C@H]2c2ccc(Cl)cc2)c1 ZINC000030366850 563942738 /nfs/dbraw/zinc/94/27/38/563942738.db2.gz VMXUIMPIWFBTOH-KRWDZBQOSA-N 0 0 310.784 4.189 50 30 DIEARN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cccc(C#N)c1 ZINC000058018801 563943429 /nfs/dbraw/zinc/94/34/29/563943429.db2.gz LAJOVZHKRSUDRV-UHFFFAOYSA-N 0 0 319.191 4.071 50 30 DIEARN N#Cc1ccc(C(=O)N2CCCC[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000217494000 563943736 /nfs/dbraw/zinc/94/37/36/563943736.db2.gz MCCWZUAUQIZOSB-GOSISDBHSA-N 0 0 322.383 4.107 50 30 DIEARN C[C@H]1CC(=O)c2c1c(Cl)ccc2OCc1cccc(C#N)c1 ZINC000031856989 563944922 /nfs/dbraw/zinc/94/49/22/563944922.db2.gz SRJOTXYUFXQFKZ-NSHDSACASA-N 0 0 311.768 4.481 50 30 DIEARN CCOc1cccc(/C=N/c2sc(C)c(C)c2C#N)c1O ZINC000004150674 563945326 /nfs/dbraw/zinc/94/53/26/563945326.db2.gz FGIBPJWGBZGGDR-GIJQJNRQSA-N 0 0 300.383 4.092 50 30 DIEARN CN(C(=O)/C=C/c1cccc(-c2ccccc2)c1)C1(C#N)CCC1 ZINC000066321956 563945979 /nfs/dbraw/zinc/94/59/79/563945979.db2.gz QGCRZYOXCJOKPH-VAWYXSNFSA-N 0 0 316.404 4.271 50 30 DIEARN Cc1cc([C@@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)no1 ZINC000067349328 563949177 /nfs/dbraw/zinc/94/91/77/563949177.db2.gz DRLKANIBOPBGEP-HNNXBMFYSA-N 0 0 321.302 4.215 50 30 DIEARN COc1ccc(NC(=S)Nc2cccc3cnccc32)cc1 ZINC000008687743 563949758 /nfs/dbraw/zinc/94/97/58/563949758.db2.gz JFTQXSVFUSVMTD-UHFFFAOYSA-N 0 0 309.394 4.273 50 30 DIEARN N#Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C2CCCC2)cc1 ZINC000008720916 563950273 /nfs/dbraw/zinc/95/02/73/563950273.db2.gz QOVFJVKCXRVTGM-IBGZPJMESA-N 0 0 317.392 4.067 50 30 DIEARN COc1ccc2c(c1C)O/C(=C/c1cn(C)c3ccccc13)C2=O ZINC000008765075 563950630 /nfs/dbraw/zinc/95/06/30/563950630.db2.gz SCORWIQDDJXYRB-VCHYOVAHSA-N 0 0 319.360 4.112 50 30 biogenic DIEARN Cc1ccc(Nc2nnc(S[C@@H](C)C#N)s2)cc1Cl ZINC000008756259 563950653 /nfs/dbraw/zinc/95/06/53/563950653.db2.gz PXLILRDURDSBIK-QMMMGPOBSA-N 0 0 310.835 4.248 50 30 DIEARN C[C@H](NC(=O)c1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1 ZINC000008768184 563950752 /nfs/dbraw/zinc/95/07/52/563950752.db2.gz AVRINIAVKGCRBC-NSHDSACASA-N 0 0 318.298 4.068 50 30 DIEARN CC(C)c1nc(C#N)c(N=NCc2ccc(C(C)(C)C)cc2)o1 ZINC000008782822 563950781 /nfs/dbraw/zinc/95/07/81/563950781.db2.gz DAVCNJAJPYTIGV-RGVLZGJSSA-N 0 0 310.401 4.413 50 30 DIEARN CCNc1oc(-c2ccc(COc3ccc(C)cc3)o2)nc1C#N ZINC000008844481 563950871 /nfs/dbraw/zinc/95/08/71/563950871.db2.gz PQFREOWVYJPFRB-UHFFFAOYSA-N 0 0 323.352 4.126 50 30 DIEARN COc1ccc(/C(Cl)=C(/C=NO)c2ccc(OC)cc2)cc1 ZINC000245283989 563952367 /nfs/dbraw/zinc/95/23/67/563952367.db2.gz PODCDCYVGUKHKW-TUDWJAQSSA-N 0 0 317.772 4.271 50 30 DIEARN COc1ccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)cc1 ZINC000009548968 563956786 /nfs/dbraw/zinc/95/67/86/563956786.db2.gz RMQJWURTSFIFMW-UHFFFAOYSA-N 0 0 318.332 4.079 50 30 DIEARN N#Cc1cccc(NC(=O)CSCc2ccc(Cl)cc2)c1 ZINC000009533002 563956809 /nfs/dbraw/zinc/95/68/09/563956809.db2.gz LJDMSFCAPYUNPB-UHFFFAOYSA-N 0 0 316.813 4.084 50 30 DIEARN CC(=CC(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000071810556 563958823 /nfs/dbraw/zinc/95/88/23/563958823.db2.gz ROMMJHYULAOUPS-PWWFUAJNSA-N 0 0 316.813 4.482 50 30 DIEARN CC/C(C)=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000013773671 563959870 /nfs/dbraw/zinc/95/98/70/563959870.db2.gz MCRDWUIGCJFRRG-ZDLGFXPLSA-N 0 0 313.382 4.114 50 30 DIEARN CCCCCCCCn1c2ccccc2nc1-c1nonc1N ZINC000044459926 568412999 /nfs/dbraw/zinc/41/29/99/568412999.db2.gz WMGDYRVSWPJYGB-UHFFFAOYSA-N 0 0 313.405 4.029 50 30 DIEARN CC(=O)Nc1ccc(N=Cc2ccc(Br)cc2)cc1 ZINC000252460421 568413690 /nfs/dbraw/zinc/41/36/90/568413690.db2.gz FFGFGFUGKXFHMN-UHFFFAOYSA-N 0 0 317.186 4.158 50 30 DIEARN CCOc1cc(C=Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000252460214 568413731 /nfs/dbraw/zinc/41/37/31/568413731.db2.gz CQNARXPJDPTFHE-UHFFFAOYSA-N 0 0 320.732 4.103 50 30 DIEARN Cc1ccc(CON=CNc2nccc(-c3cccs3)n2)cc1 ZINC000006922852 568418923 /nfs/dbraw/zinc/41/89/23/568418923.db2.gz NWQVFFFYNJACAN-UHFFFAOYSA-N 0 0 324.409 4.086 50 30 DIEARN C=CCCSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 ZINC000170635132 1039956017 /nfs/dbraw/zinc/95/60/17/1039956017.db2.gz KNFQQNRQSKVLEW-UHFFFAOYSA-N 0 0 322.437 4.306 50 30 DIEARN O=C(/C=C\c1cccs1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000033924537 1040112340 /nfs/dbraw/zinc/11/23/40/1040112340.db2.gz BAEZBJVXHRPPLW-KTKRTIGZSA-N 0 0 323.373 4.490 50 30 DIEARN CCc1cc(C#N)c(NC(=O)[C@@H]2CCCc3ccccc32)s1 ZINC000079263608 1040123146 /nfs/dbraw/zinc/12/31/46/1040123146.db2.gz JPEGYFVIZWTUOH-MRXNPFEDSA-N 0 0 310.422 4.241 50 30 DIEARN COc1ccc2c(c1)CC/C(=C/c1ccc(C)c([N+](=O)[O-])c1)C2=O ZINC000013135248 1040561145 /nfs/dbraw/zinc/56/11/45/1040561145.db2.gz UWXMSXTVDYRTJA-DHDCSXOGSA-N 0 0 323.348 4.124 50 30 DIEARN CC(=O)Nc1ccc(/C=C2/C(=O)c3c(c(C)ccc3O)[C@H]2C)cc1 ZINC000014182608 1041569696 /nfs/dbraw/zinc/56/96/96/1041569696.db2.gz ITBGHKAEYOVTOW-SEJMYLSOSA-N 0 0 321.376 4.042 50 30 DIEARN COc1ccc(OC)c(C(=O)C=C(C)Nc2ccc(C)cc2)c1 ZINC000106415834 1041838429 /nfs/dbraw/zinc/83/84/29/1041838429.db2.gz VZNXDRKROPOTBZ-KAMYIIQDSA-N 0 0 311.381 4.211 50 30 DIEARN O=[N+]([O-])c1ccccc1C=Nc1ccc(Br)cc1 ZINC000239563195 1042388232 /nfs/dbraw/zinc/38/82/32/1042388232.db2.gz XLGSXVUJWBCURQ-UHFFFAOYSA-N 0 0 305.131 4.108 50 30 DIEARN C=CCc1cc(/C=C\c2ccc3c(c2)OCO3)c(O)c(OC)c1 ZINC000005906605 1042596867 /nfs/dbraw/zinc/59/68/67/1042596867.db2.gz OMFGFXHEHUNCRU-ALCCZGGFSA-N 0 0 310.349 4.028 50 30 DIEARN O=C(C(Cl)=CNc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000105893495 1043069686 /nfs/dbraw/zinc/06/96/86/1043069686.db2.gz JTJDRLNYUVNZHJ-VMPITWQZSA-N 0 0 317.616 4.329 50 30 DIEARN C/C(=C\C(=O)N(C)C1(C#N)CCC1)C12CC3CC(CC(C3)C1)C2 ZINC000222169551 1043513052 /nfs/dbraw/zinc/51/30/52/1043513052.db2.gz PQJFXIJCLQOINI-MKMNVTDBSA-N 0 0 312.457 4.054 50 30 DIEARN FC(F)(F)c1cccc(C=NN=c2[nH]c3ccccc3o2)c1 ZINC000005555085 1044127378 /nfs/dbraw/zinc/12/73/78/1044127378.db2.gz HSTJLXPEVRUMNA-UHFFFAOYSA-N 0 0 305.259 4.293 50 30 DIEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(C)o1)O[C@@H](C)C2 ZINC000012789459 1045107894 /nfs/dbraw/zinc/10/78/94/1045107894.db2.gz NKUINTFRXBFWIJ-YBJDMEARSA-N 0 0 312.365 4.206 50 30 DIEARN O=C(/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(O)cc1 ZINC000012797791 1045108524 /nfs/dbraw/zinc/10/85/24/1045108524.db2.gz RLRWOUVUZMNVHG-XCVCLJGOSA-N 0 0 308.255 4.187 50 30 DIEARN O=C(/C=C\c1ccccc1Cl)c1ccc2c(c1)OCCO2 ZINC000033922152 1045157622 /nfs/dbraw/zinc/15/76/22/1045157622.db2.gz RQRVAPQKPPIFGH-ALCCZGGFSA-N 0 0 300.741 4.007 50 30 DIEARN N#Cc1ccc(OC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000001590161 1045330134 /nfs/dbraw/zinc/33/01/34/1045330134.db2.gz DDBHPSADFCNZHN-UHFFFAOYSA-N 0 0 306.243 4.188 50 30 DIEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNCc1ccccc1Cl ZINC000019300402 1045576245 /nfs/dbraw/zinc/57/62/45/1045576245.db2.gz KCHHRYXXKAVRBG-KWAITVBVSA-N 0 0 303.833 4.339 50 30 DIEARN O=C(/C=C/c1c(F)cccc1Cl)c1ccc2c(c1)OCO2 ZINC000007743609 1045648995 /nfs/dbraw/zinc/64/89/95/1045648995.db2.gz QNHACVDMNUPMQL-AATRIKPKSA-N 0 0 304.704 4.104 50 30 DIEARN CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O ZINC000064859360 1046581155 /nfs/dbraw/zinc/58/11/55/1046581155.db2.gz ZQAYHOXXVBVXPZ-INIZCTEOSA-N 0 0 311.466 4.119 50 30 in-vitro DIEARN O=C(/C=C\c1cccc(F)c1)c1ccc(Br)cc1 ZINC000096551549 1046917736 /nfs/dbraw/zinc/91/77/36/1046917736.db2.gz AWNPVZDWAXOGEM-WTKPLQERSA-N 0 0 305.146 4.484 50 30 DIEARN Cc1[nH]c2ccccc2c1C(=O)/C=C\c1ccccc1[N+](=O)[O-] ZINC000097046318 1047013366 /nfs/dbraw/zinc/01/33/66/1047013366.db2.gz PJNVCSVSTQNHNH-KHPPLWFESA-N 0 0 306.321 4.281 50 30 DIEARN O=C1/C(=C/c2ccsc2)CC/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000098003497 1047116385 /nfs/dbraw/zinc/11/63/85/1047116385.db2.gz YCUWSQKVDQYAQA-DJJIWSAGSA-N 0 0 311.362 4.486 50 30 DIEARN O=C1c2ccc(O)c(O)c2C/C1=C/c1cccc(Cl)c1Cl ZINC000098053032 1047123589 /nfs/dbraw/zinc/12/35/89/1047123589.db2.gz ALUGNGCMUZZCSE-TWGQIWQCSA-N 0 0 321.159 4.227 50 30 DIEARN O=C1Nc2ccc(N=Cc3cccc([N+](=O)[O-])c3)c3cccc1c23 ZINC000254313264 1047188524 /nfs/dbraw/zinc/18/85/24/1047188524.db2.gz QXHGCCLYDKQQKL-UHFFFAOYSA-N 0 0 317.304 4.448 50 30 DIEARN CN(N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 ZINC000254385914 1047200726 /nfs/dbraw/zinc/20/07/26/1047200726.db2.gz ULIJMUFRLZVTBX-UHFFFAOYSA-N 0 0 321.336 4.325 50 30 DIEARN CC(C)CC(=NN=c1[nH]c2ccccc2n1C)c1cccs1 ZINC000254440712 1047209333 /nfs/dbraw/zinc/20/93/33/1047209333.db2.gz KHKGEAKRQFWBPA-UHFFFAOYSA-N 0 0 312.442 4.497 50 30 DIEARN CC(=NNc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 ZINC000254487640 1047214003 /nfs/dbraw/zinc/21/40/03/1047214003.db2.gz PWCANXXMADZQCP-UHFFFAOYSA-N 0 0 323.274 4.450 50 30 DIEARN COc1ccc(C(C)=O)cc1CON=Cc1ccccc1Cl ZINC000254526499 1047220337 /nfs/dbraw/zinc/22/03/37/1047220337.db2.gz ADMAEOSLHMZAQG-UHFFFAOYSA-N 0 0 317.772 4.102 50 30 DIEARN Cc1cc(NN=Cc2c[nH]c3ccccc23)nc2ccccc12 ZINC000254530652 1047222379 /nfs/dbraw/zinc/22/23/79/1047222379.db2.gz HOPAVFQBMNGJJG-UHFFFAOYSA-N 0 0 300.365 4.471 50 30 DIEARN COc1ccc(N=Cc2cccc(OC)c2OC)cc1Cl ZINC000254608571 1047228107 /nfs/dbraw/zinc/22/81/07/1047228107.db2.gz RCPCMMDQPVZGSC-UHFFFAOYSA-N 0 0 305.761 4.116 50 30 DIEARN FC(F)Oc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000254817339 1047246537 /nfs/dbraw/zinc/24/65/37/1047246537.db2.gz UARUTIQHKXGTMB-UHFFFAOYSA-N 0 0 319.336 4.344 50 30 DIEARN Cc1cccc(NC(=S)NN=C[C@H](C)c2ccccc2)c1C ZINC000254839233 1047254878 /nfs/dbraw/zinc/25/48/78/1047254878.db2.gz FOSILCCZOQUSSZ-AWEZNQCLSA-N 0 0 311.454 4.379 50 30 DIEARN Cc1oc(-c2ccccc2)nc1-c1nc2cc(C#N)ccc2[nH]1 ZINC000067786389 1047271675 /nfs/dbraw/zinc/27/16/75/1047271675.db2.gz LELZUVCTKOPJQV-UHFFFAOYSA-N 0 0 300.321 4.065 50 30 DIEARN C=CCNc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1 ZINC000036614069 1048580646 /nfs/dbraw/zinc/58/06/46/1048580646.db2.gz UAYBNLIXTGYVFE-UHFFFAOYSA-N 0 0 313.710 4.414 50 30 DIEARN Cc1sc(NC(=O)c2cc(-c3ccccc3)on2)c(C#N)c1C ZINC000036685984 1048836269 /nfs/dbraw/zinc/83/62/69/1048836269.db2.gz ZMVKIQOZWYZZIO-UHFFFAOYSA-N 0 0 323.377 4.144 50 30 DIEARN C[C@H](CC(=O)N(Cc1ccc(C#N)cc1)C1CC1)c1ccccc1 ZINC000193046610 1051013766 /nfs/dbraw/zinc/01/37/66/1051013766.db2.gz BOWRHWYXRLYXPC-MRXNPFEDSA-N 0 0 318.420 4.243 50 30 DIEARN Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1 ZINC000036832196 1051097417 /nfs/dbraw/zinc/09/74/17/1051097417.db2.gz YROBBOQNJRICFH-MDWZMJQESA-N 0 0 322.408 4.421 50 30 DIEARN C#CCCC1(CCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)N=N1 ZINC000952882905 1051122134 /nfs/dbraw/zinc/12/21/34/1051122134.db2.gz ZAMXNQIRWZISBP-HNNXBMFYSA-N 0 0 323.440 4.098 50 30 DIEARN CSc1ccc(/C=C\C(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000033676613 1052849347 /nfs/dbraw/zinc/84/93/47/1052849347.db2.gz PKDRUUPLMUEDJQ-YWEYNIOJSA-N 0 0 312.390 4.076 50 30 DIEARN C=CCn1c(-c2ccccc2)csc1=Nc1ccc(O)cc1 ZINC000252677455 1054523965 /nfs/dbraw/zinc/52/39/65/1054523965.db2.gz YURUQTAGDWBNTK-UHFFFAOYSA-N 0 0 308.406 4.341 50 30 DIEARN C=C(C)C[N@@H+](CC)Cc1nc(-c2ccc(OC)c(C)c2)oc1C ZINC000011842248 1056756529 /nfs/dbraw/zinc/75/65/29/1056756529.db2.gz GNPSAHQTKMBGFU-UHFFFAOYSA-N 0 0 314.429 4.365 50 30 DIEARN CC(C)(C)OC(=O)N[C@](C)(CS)Cc1ccc(Cl)cc1 ZINC000685949980 1057574870 /nfs/dbraw/zinc/57/48/70/1057574870.db2.gz DRVCQKLFJWIUIZ-HNNXBMFYSA-N 0 0 315.866 4.096 50 30 DIEARN C=C1CCC(NC(=O)CCc2ccc(OCCC)cc2)CC1 ZINC000618255952 1057638916 /nfs/dbraw/zinc/63/89/16/1057638916.db2.gz AZMKUELZMNRALW-UHFFFAOYSA-N 0 0 301.430 4.023 50 30 DIEARN C=C(Br)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095707951 185383253 /nfs/dbraw/zinc/38/32/53/185383253.db2.gz KCLFCDSPXJFUKO-VKHMYHEASA-N 0 0 324.968 4.363 50 30 DIEARN CCOc1cc(/C=C\C(=O)c2ccc(Cl)cc2)ccc1O ZINC000096766251 185386662 /nfs/dbraw/zinc/38/66/62/185386662.db2.gz HOKXZSSLXZDGLC-OQFOIZHKSA-N 0 0 302.757 4.340 50 30 DIEARN CC(=O)Nc1cccc(C(=O)/C=C\c2cc(C)c(C)cc2C)c1 ZINC000096766908 185386786 /nfs/dbraw/zinc/38/67/86/185386786.db2.gz IECJMBMEZYJBSW-HJWRWDBZSA-N 0 0 307.393 4.466 50 30 DIEARN COC(=O)c1ccc(/C=C\C(=O)c2cccc(Cl)c2)cc1 ZINC000096766797 185387008 /nfs/dbraw/zinc/38/70/08/185387008.db2.gz ODNZUGRWCUVYKF-YFHOEESVSA-N 0 0 300.741 4.023 50 30 DIEARN COc1cc(C(=O)/C=C\c2ccccc2C(F)(F)F)ccc1O ZINC000096792749 185388499 /nfs/dbraw/zinc/38/84/99/185388499.db2.gz JCUUPHQAQRSOQF-VURMDHGXSA-N 0 0 322.282 4.316 50 30 DIEARN O=C1c2ccc(SC(F)F)cc2CC/C1=C\c1csnn1 ZINC000079336421 185165573 /nfs/dbraw/zinc/16/55/73/185165573.db2.gz OXTPRZIBRAICTP-WEVVVXLNSA-N 0 0 324.377 4.065 50 30 DIEARN N#Cc1ccc(C(=O)/C=C\c2csc(Br)c2)cc1 ZINC000097015572 185397109 /nfs/dbraw/zinc/39/71/09/185397109.db2.gz CQJSKLLASITOFU-UTCJRWHESA-N 0 0 318.195 4.278 50 30 DIEARN O=C(/C=C\c1csc(Br)c1)c1ccc(O)cc1 ZINC000097015569 185397252 /nfs/dbraw/zinc/39/72/52/185397252.db2.gz BYJUQBCXOVTDON-BHQIHCQQSA-N 0 0 309.184 4.112 50 30 DIEARN CC(C)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 ZINC000071769380 191030416 /nfs/dbraw/zinc/03/04/16/191030416.db2.gz XKICJLKLSBCSKG-RTWAWAEBSA-N 0 0 322.404 4.475 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C ZINC000072144098 191050556 /nfs/dbraw/zinc/05/05/56/191050556.db2.gz CLGDBTZPPRVUII-YSDSKTICSA-N 0 0 306.490 4.473 50 30 DIEARN N#Cc1c(Cl)nsc1N[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000072293885 191109867 /nfs/dbraw/zinc/10/98/67/191109867.db2.gz NZAANOCJYZDWTN-ONGXEEELSA-N 0 0 310.209 4.290 50 30 DIEARN N#Cc1ccc(CSc2nnc3sc4ccccc4n23)cc1 ZINC000000106133 180695106 /nfs/dbraw/zinc/69/51/06/180695106.db2.gz XXYFMIXOSMBPIG-UHFFFAOYSA-N 0 0 322.418 4.108 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3C#N)C2)cc1 ZINC000000117835 180698345 /nfs/dbraw/zinc/69/83/45/180698345.db2.gz PMCVUOZSMMWHIS-INIZCTEOSA-N 0 0 318.376 4.009 50 30 DIEARN N#Cc1cc(-n2ccnc2-c2ccnc3ccccc32)ccc1F ZINC000072479128 191178951 /nfs/dbraw/zinc/17/89/51/191178951.db2.gz VXBFRGWQMSDVNM-UHFFFAOYSA-N 0 0 314.323 4.098 50 30 DIEARN Cc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1 ZINC000000198412 180722899 /nfs/dbraw/zinc/72/28/99/180722899.db2.gz BHBNQCKHNASKND-UHFFFAOYSA-N 0 0 302.175 4.076 50 30 DIEARN COc1cc(/C=N/c2cccc(Cl)c2C)cc(OC)c1OC ZINC000000273928 180745378 /nfs/dbraw/zinc/74/53/78/180745378.db2.gz IUGTXAQTDGGJSJ-VXLYETTFSA-N 0 0 319.788 4.425 50 30 DIEARN COc1ccc(OC)c(NC=CC(=O)c2ccc(Cl)cc2)c1 ZINC000000304289 180753449 /nfs/dbraw/zinc/75/34/49/180753449.db2.gz FTXKBCXOEZQFME-MDZDMXLPSA-N 0 0 317.772 4.166 50 30 DIEARN N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2 ZINC000000308348 180755053 /nfs/dbraw/zinc/75/50/53/180755053.db2.gz QIFNYNXJOSXTHD-UHFFFAOYSA-N 0 0 308.362 4.107 50 30 DIEARN C=CCn1c(-c2ccccc2C)nc2nc3ccccc3nc21 ZINC000000542273 180817791 /nfs/dbraw/zinc/81/77/91/180817791.db2.gz ZJHCGHJILQEKDQ-UHFFFAOYSA-N 0 0 300.365 4.141 50 30 DIEARN N#Cc1ccc(Oc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000000572113 180824310 /nfs/dbraw/zinc/82/43/10/180824310.db2.gz FHQQOSQIZDYHQJ-UHFFFAOYSA-N 0 0 319.114 4.021 50 30 DIEARN Cc1nc(C)c(C#N)c(-c2c(Cl)cccc2Cl)c1C#N ZINC000001387504 180858566 /nfs/dbraw/zinc/85/85/66/180858566.db2.gz UPAQONOPJQXEDA-UHFFFAOYSA-N 0 0 302.164 4.416 50 30 DIEARN CCCn1c(-c2ccc(Cl)cc2)cc(SC)c(C#N)c1=O ZINC000001388945 180858852 /nfs/dbraw/zinc/85/88/52/180858852.db2.gz QBCXKSPDULHNJD-UHFFFAOYSA-N 0 0 318.829 4.172 50 30 DIEARN CSc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000001422975 180864520 /nfs/dbraw/zinc/86/45/20/180864520.db2.gz ZERWEJVJWLMDRC-CYBMUJFWSA-N 0 0 316.422 4.082 50 30 DIEARN Cc1cc(C)cc(Oc2coc3cc(OCC#N)ccc3c2=O)c1 ZINC000001915103 180902276 /nfs/dbraw/zinc/90/22/76/180902276.db2.gz OKDKYUJLZXVVAR-UHFFFAOYSA-N 0 0 321.332 4.105 50 30 DIEARN N#Cc1cccc(C(=O)CCc2ccc(Br)cc2)c1 ZINC000002516752 180930536 /nfs/dbraw/zinc/93/05/36/180930536.db2.gz NUKSIUGOQUOZGC-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN CN1c2ccccc2/C(=N/c2cc(Cl)cc(Cl)c2)C1=O ZINC000002561726 180935185 /nfs/dbraw/zinc/93/51/85/180935185.db2.gz YWXVLIMRXPAHNA-JXAWBTAJSA-N 0 0 305.164 4.091 50 30 DIEARN CCCCN1C(C)=CC(=C2C(=O)c3ccccc3C2=O)C=C1C ZINC000002667036 180945897 /nfs/dbraw/zinc/94/58/97/180945897.db2.gz OWERSDNWUSEOGN-UHFFFAOYSA-N 0 0 307.393 4.286 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1cccc(C(F)(F)F)c1 ZINC000003323106 181005636 /nfs/dbraw/zinc/00/56/36/181005636.db2.gz STNPTFGXMDQWEW-XYOKQWHBSA-N 0 0 304.267 4.364 50 30 DIEARN Cc1cc(-c2cccc(F)c2)n2c3ccccc3nc2c1C#N ZINC000003284933 181000418 /nfs/dbraw/zinc/00/04/18/181000418.db2.gz YUWJJQYBNASICD-UHFFFAOYSA-N 0 0 301.324 4.474 50 30 DIEARN CSc1ccc(Cl)c(C(=O)OCc2ccccc2C#N)c1 ZINC000003433484 181018889 /nfs/dbraw/zinc/01/88/89/181018889.db2.gz AGHPLKDSVSOEJH-UHFFFAOYSA-N 0 0 317.797 4.291 50 30 DIEARN COc1cc(/C=C2\Cc3ccccc3C2=O)cc(Cl)c1OC ZINC000003547002 181033091 /nfs/dbraw/zinc/03/30/91/181033091.db2.gz FMSFHBXUBGUXCT-NTUHNPAUSA-N 0 0 314.768 4.180 50 30 DIEARN COc1ccccc1C(=O)N=C(c1ccccc1)c1ccccc1 ZINC000003895220 181053538 /nfs/dbraw/zinc/05/35/38/181053538.db2.gz DBMMYWJEXXXHHR-UHFFFAOYSA-N 0 0 315.372 4.373 50 30 biogenic DIEARN N#Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 ZINC000003907693 181056446 /nfs/dbraw/zinc/05/64/46/181056446.db2.gz OCXAOSAXTBFQQD-UHFFFAOYSA-N 0 0 323.739 4.119 50 30 DIEARN C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000003978568 181059522 /nfs/dbraw/zinc/05/95/22/181059522.db2.gz IERFAZQCIAZODG-CENDIDJXSA-N 0 0 306.490 4.475 50 30 biogenic,in-vitro DIEARN C#CC1(NC(=O)Nc2cccc(C(F)(F)F)c2)CCCCC1 ZINC000004108922 181074872 /nfs/dbraw/zinc/07/48/72/181074872.db2.gz LQWUQSCMYYBNIT-UHFFFAOYSA-N 0 0 310.319 4.163 50 30 DIEARN C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(N)=O)[C@H]1CCc1ccoc1 ZINC000004061321 181068245 /nfs/dbraw/zinc/06/82/45/181068245.db2.gz URHREARJCYLNNG-CUDHKJQZSA-N 0 0 315.457 4.476 50 30 biogenic DIEARN COc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 ZINC000004070316 181068613 /nfs/dbraw/zinc/06/86/13/181068613.db2.gz DDKSEIMPHBCIKS-NYYWCZLTSA-N 0 0 317.182 4.354 50 30 biogenic DIEARN COc1cccc(OC)c1C(=O)/C=C/c1ccc(Cl)cc1 ZINC000004252719 181088755 /nfs/dbraw/zinc/08/87/55/181088755.db2.gz CFNNDLXZAIHCFK-DHZHZOJOSA-N 0 0 302.757 4.253 50 30 DIEARN C=CCN(CC=C)c1nc(-c2ccccc2)nc2ccccc21 ZINC000004340267 181100347 /nfs/dbraw/zinc/10/03/47/181100347.db2.gz JQERPZNIOAVOKL-UHFFFAOYSA-N 0 0 301.393 4.475 50 30 DIEARN CN1N=C(c2ccccc2)CS/C1=N\c1ccccc1Cl ZINC000004388970 181105783 /nfs/dbraw/zinc/10/57/83/181105783.db2.gz LESYMSROIMYDFC-VLGSPTGOSA-N 0 0 315.829 4.410 50 30 DIEARN CN1c2ccccc2S/C1=C\C(=O)C(Cl)(Cl)Cl ZINC000004482860 181113126 /nfs/dbraw/zinc/11/31/26/181113126.db2.gz RPBBCFLGJUOFIN-POHAHGRESA-N 0 0 308.617 4.009 50 30 DIEARN CCCCc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1 ZINC000004494105 181115119 /nfs/dbraw/zinc/11/51/19/181115119.db2.gz DTIWKQKTQDTNOI-UHFFFAOYSA-N 0 0 323.392 4.171 50 30 DIEARN COc1cc(C#N)ccc1OCC(=O)c1ccc(C(C)(C)C)cc1 ZINC000004493964 181115160 /nfs/dbraw/zinc/11/51/60/181115160.db2.gz BSDJTVIZDWXMTP-UHFFFAOYSA-N 0 0 323.392 4.126 50 30 DIEARN C=CCOc1cccc(C(=O)Nc2nc3ccccc3s2)c1 ZINC000004502198 181116694 /nfs/dbraw/zinc/11/66/94/181116694.db2.gz YZXPOFISMIIEPP-UHFFFAOYSA-N 0 0 310.378 4.113 50 30 DIEARN C/C(=N\OCc1c(Cl)cccc1Cl)c1cnc(C)nc1C ZINC000004517716 181119000 /nfs/dbraw/zinc/11/90/00/181119000.db2.gz GODRPKMOTWCENF-KEBDBYFISA-N 0 0 324.211 4.341 50 30 DIEARN O=C([C@@H]1O[C@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004557232 181124650 /nfs/dbraw/zinc/12/46/50/181124650.db2.gz LOXSRQRIHVXPKC-FAVSCLIXSA-N 0 0 300.373 4.051 50 30 DIEARN Cc1sc(NC(=O)c2ccc3c(c2)CCCC3)c(C#N)c1C ZINC000004570310 181126101 /nfs/dbraw/zinc/12/61/01/181126101.db2.gz ZONZZRSNPJNHEW-UHFFFAOYSA-N 0 0 310.422 4.368 50 30 DIEARN Cc1cc(C)c(C(=O)C(=Cc2ccco2)c2ccccc2)c(=O)[nH]1 ZINC000004579696 181126728 /nfs/dbraw/zinc/12/67/28/181126728.db2.gz JPFKSGQOEAZOKY-SFQUDFHCSA-N 0 0 319.360 4.008 50 30 DIEARN COc1ccc2ccccc2c1CN=Nc1cccc(Cl)n1 ZINC000004591723 181128190 /nfs/dbraw/zinc/12/81/90/181128190.db2.gz WVXAVBGEBFUBDF-YBFXNURJSA-N 0 0 311.772 4.343 50 30 DIEARN Cc1nc(N=NC(C)c2ccccc2)cc(-c2ccccc2)n1 ZINC000004595535 181128979 /nfs/dbraw/zinc/12/89/79/181128979.db2.gz COANGROHOFZYND-HYARGMPZSA-N 0 0 302.381 4.288 50 30 DIEARN Cc1nc(N=NCc2ccccc2F)cc(-c2ccccc2)n1 ZINC000004595548 181129037 /nfs/dbraw/zinc/12/90/37/181129037.db2.gz SJBXRYLHXOUWKG-UDWIEESQSA-N 0 0 306.344 4.037 50 30 DIEARN COc1ccc(OC)c(/N=C/c2ccc3ccccc3c2O)c1 ZINC000004672736 181134632 /nfs/dbraw/zinc/13/46/32/181134632.db2.gz RHRNGZGEKILBGA-UDWIEESQSA-N 0 0 307.349 4.313 50 30 DIEARN N#Cc1c(=O)[n-]c(-c2ccccc2)cc1-c1ccc(Cl)cc1 ZINC000004637572 181130796 /nfs/dbraw/zinc/13/07/96/181130796.db2.gz QPNQIDPPOCGIMX-UHFFFAOYSA-N 0 0 306.752 4.234 50 30 DIEARN C=CCOc1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000004680547 181135703 /nfs/dbraw/zinc/13/57/03/181135703.db2.gz QGPMMWJQEBGRAB-LDADJPATSA-N 0 0 309.394 4.307 50 30 DIEARN CCOc1ccc(OCC)c(/C=C/C(=O)c2cccs2)c1 ZINC000004714410 181141241 /nfs/dbraw/zinc/14/12/41/181141241.db2.gz DWRYRAMOCOBJFK-VQHVLOKHSA-N 0 0 302.395 4.442 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000004756065 181148758 /nfs/dbraw/zinc/14/87/58/181148758.db2.gz UJXWSCWVIMSJAO-XBXARRHUSA-N 0 0 317.728 4.153 50 30 DIEARN COc1ccccc1[C@H](C#N)N1N=C(C)C[C@@H]1c1ccccc1 ZINC000004770785 181149831 /nfs/dbraw/zinc/14/98/31/181149831.db2.gz OMRBGBHCGXEENR-MSOLQXFVSA-N 0 0 305.381 4.083 50 30 DIEARN O=C(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000004786772 181152370 /nfs/dbraw/zinc/15/23/70/181152370.db2.gz WUHPZANQXZYGDH-WAPJZHGLSA-N 0 0 305.692 4.283 50 30 DIEARN N#Cc1ccccc1NC(=O)CSc1ccc2ccccc2c1 ZINC000004806826 181153885 /nfs/dbraw/zinc/15/38/85/181153885.db2.gz BFFOPWFCDDBHDV-UHFFFAOYSA-N 0 0 318.401 4.442 50 30 DIEARN Cc1noc(/C=C\c2ccc(-c3ccccc3C#N)o2)c1[N+](=O)[O-] ZINC000004810234 181154709 /nfs/dbraw/zinc/15/47/09/181154709.db2.gz IREAEIFTBGZXCU-CLFYSBASSA-N 0 0 321.292 4.193 50 30 DIEARN C=CCn1c(SCC)nc2sc3c(c2c1=O)CCCCC3 ZINC000004823166 181157124 /nfs/dbraw/zinc/15/71/24/181157124.db2.gz WPNCOAKWLWQKBT-UHFFFAOYSA-N 0 0 320.483 4.025 50 30 DIEARN O=C1c2ccccc2CC/C1=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000004829469 181158150 /nfs/dbraw/zinc/15/81/50/181158150.db2.gz IEOMPXMMHDTLRB-XFXZXTDPSA-N 0 0 313.740 4.461 50 30 DIEARN C=CCOc1cccc(C(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000004841722 181161284 /nfs/dbraw/zinc/16/12/84/181161284.db2.gz LHVLLBKTKLKLMO-UHFFFAOYSA-N 0 0 317.772 4.166 50 30 DIEARN O=C(/C=C1/OC(c2ccccc2)=CC1=O)c1ccc(Cl)cc1 ZINC000073417337 191315245 /nfs/dbraw/zinc/31/52/45/191315245.db2.gz JEHNULRDVZQRHG-VCHYOVAHSA-N 0 0 310.736 4.047 50 30 DIEARN Cc1ccccc1-c1nnc(SCc2ccc(C#N)cc2)o1 ZINC000004927617 181174166 /nfs/dbraw/zinc/17/41/66/181174166.db2.gz IVLBFXCGRYKEDQ-UHFFFAOYSA-N 0 0 307.378 4.209 50 30 DIEARN Cc1cc(NN=Cc2c[nH]c3ccccc23)c2ccccc2n1 ZINC000004959735 181179530 /nfs/dbraw/zinc/17/95/30/181179530.db2.gz VSBKICMQRCGYSH-CIAFOILYSA-N 0 0 300.365 4.471 50 30 DIEARN FC(F)(F)c1cnc(N=NCc2cccs2)c(Cl)c1 ZINC000004979376 181183906 /nfs/dbraw/zinc/18/39/06/181183906.db2.gz WQMLFEXRQCTTFX-UBKPWBPPSA-N 0 0 305.712 4.261 50 30 DIEARN COc1cccc(C(=O)C=C(C)Nc2ccc(F)c(F)c2)c1 ZINC000005059558 181198656 /nfs/dbraw/zinc/19/86/56/181198656.db2.gz GVRIFUNZEILSHS-DHZHZOJOSA-N 0 0 303.308 4.172 50 30 DIEARN CC(C)c1ccc2c(c1)C(=NN=c1[nH]c3ccccc3[nH]1)C(=O)N2 ZINC000005070931 181201382 /nfs/dbraw/zinc/20/13/82/181201382.db2.gz ABQFEGILPGPKRH-UHFFFAOYSA-N 0 0 319.368 4.104 50 30 DIEARN O=C1c2ccccc2C(=O)C1=Cc1ccc(Cl)c(Cl)c1 ZINC000005128346 181207077 /nfs/dbraw/zinc/20/70/77/181207077.db2.gz NDNYNXNNZSAMAL-UHFFFAOYSA-N 0 0 303.144 4.456 50 30 DIEARN COc1cc(/C=C/c2nc3ccccc3s2)ccc1OCC#N ZINC000005130107 181207102 /nfs/dbraw/zinc/20/71/02/181207102.db2.gz BCGVYAGJBSNMNN-VQHVLOKHSA-N 0 0 322.389 4.378 50 30 DIEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(Cl)s1 ZINC000005128664 181207123 /nfs/dbraw/zinc/20/71/23/181207123.db2.gz UBYNKNXDVOLRCS-HNQUOIGGSA-N 0 0 306.770 4.069 50 30 DIEARN CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1 ZINC000005128660 181207497 /nfs/dbraw/zinc/20/74/97/181207497.db2.gz NPSLCPBABWOYKW-QPJJXVBHSA-N 0 0 305.786 4.256 50 30 DIEARN N#Cc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000005130246 181207798 /nfs/dbraw/zinc/20/77/98/181207798.db2.gz ZKZJSUUTSJSIES-VMPITWQZSA-N 0 0 307.334 4.247 50 30 DIEARN CC(C)Oc1ccccc1CN=NC(=S)Nc1ccccc1 ZINC000005237173 181220001 /nfs/dbraw/zinc/22/00/01/181220001.db2.gz OTFAUMDOQVUBGH-LDADJPATSA-N 0 0 313.426 4.206 50 30 DIEARN Cc1cc(F)ccc1/N=C/c1cc(Br)ccc1O ZINC000005289749 181226622 /nfs/dbraw/zinc/22/66/22/181226622.db2.gz ZEPRUXMUCNMSBZ-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN CC1(C(=O)/C=C/c2ccc(-c3cccs3)s2)COCOC1 ZINC000005295494 181227272 /nfs/dbraw/zinc/22/72/72/181227272.db2.gz CBFMKTCDAKEGCU-FNORWQNLSA-N 0 0 320.435 4.070 50 30 DIEARN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCCC1 ZINC000005321571 181228944 /nfs/dbraw/zinc/22/89/44/181228944.db2.gz HFFMJSMAOSRRHA-UHFFFAOYSA-N 0 0 318.424 4.033 50 30 DIEARN CN(C)c1ccc(/C=C2\CCC(=C3SCCS3)C2=O)cc1 ZINC000005328408 181229703 /nfs/dbraw/zinc/22/97/03/181229703.db2.gz WDYRXKBTYGYUPK-ACCUITESSA-N 0 0 317.479 4.191 50 30 DIEARN N#Cc1nc(-c2ccccc2)oc1N=NCc1ccc(Cl)cc1 ZINC000005504871 181250591 /nfs/dbraw/zinc/25/05/91/181250591.db2.gz SOVMIDOSNQWSDD-RGVLZGJSSA-N 0 0 322.755 4.313 50 30 DIEARN N#Cc1ccc(COC(=O)C2(c3ccccc3F)CCCC2)cc1 ZINC000005505890 181251339 /nfs/dbraw/zinc/25/13/39/181251339.db2.gz GJZGGAWVFZTXCX-UHFFFAOYSA-N 0 0 323.367 4.253 50 30 DIEARN N#Cc1ccc(NN=Cc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000005672284 181270101 /nfs/dbraw/zinc/27/01/01/181270101.db2.gz PBUKUYKVEYJVAK-ODCIPOBUSA-N 0 0 324.693 4.071 50 30 DIEARN O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(F)cc2)c1 ZINC000005714764 181275548 /nfs/dbraw/zinc/27/55/48/181275548.db2.gz JMNCSLAQEJVFQQ-QGMBQPNBSA-N 0 0 310.231 4.086 50 30 DIEARN N#Cc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 ZINC000005944171 181299048 /nfs/dbraw/zinc/29/90/48/181299048.db2.gz MVSOYGIVHKCOQH-UHFFFAOYSA-N 0 0 315.254 4.294 50 30 DIEARN COc1ccc(NC2=CC(=O)C[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000006027312 181306837 /nfs/dbraw/zinc/30/68/37/181306837.db2.gz VCBWAEDCPOKRHO-HNNXBMFYSA-N 0 0 323.392 4.146 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000006181731 181317890 /nfs/dbraw/zinc/31/78/90/181317890.db2.gz SZSGUDQSARPHQG-NYYWCZLTSA-N 0 0 304.292 4.193 50 30 DIEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CC#N)sc2C1 ZINC000006396865 181337071 /nfs/dbraw/zinc/33/70/71/181337071.db2.gz DGYFNAYHESBGPF-LLVKDONJSA-N 0 0 315.442 4.013 50 30 DIEARN CCn1ncc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1C ZINC000006490024 181345031 /nfs/dbraw/zinc/34/50/31/181345031.db2.gz PRWGVLVHGQZHTD-FNORWQNLSA-N 0 0 309.196 4.414 50 30 DIEARN C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1ccc2ccccc2c1 ZINC000006583280 181357030 /nfs/dbraw/zinc/35/70/30/181357030.db2.gz VDUKUSDKIHIPMY-AWEZNQCLSA-N 0 0 316.360 4.117 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 ZINC000006788257 181388913 /nfs/dbraw/zinc/38/89/13/181388913.db2.gz JQNXWKOIJHGFJA-UHFFFAOYSA-N 0 0 322.698 4.065 50 30 DIEARN CC[C@H](C)/N=C1/SCC(C23CC4CC(CC(C4)C2)C3)=NN1C ZINC000222024140 201598769 /nfs/dbraw/zinc/59/87/69/201598769.db2.gz HFDBUEROCHYUCS-JVTXZEMTSA-N 0 0 319.518 4.392 50 30 DIEARN C=C(C)CN(CC)C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000009690444 181635511 /nfs/dbraw/zinc/63/55/11/181635511.db2.gz LTTVZKDVANIYAQ-UHFFFAOYSA-N 0 0 318.417 4.072 50 30 DIEARN CC(C)c1ccc(/C=C2\Oc3cc(OCC#N)ccc3C2=O)cc1 ZINC000011868660 181713322 /nfs/dbraw/zinc/71/33/22/181713322.db2.gz ZHKPSJRQLXGHNY-ODLFYWEKSA-N 0 0 319.360 4.329 50 30 biogenic DIEARN CCOc1cc(CNc2ccc(C#N)c(Cl)c2)ccc1OC ZINC000097262332 193700675 /nfs/dbraw/zinc/70/06/75/193700675.db2.gz VNECSNKAIUWEAY-UHFFFAOYSA-N 0 0 316.788 4.231 50 30 DIEARN N#Cc1ccc(NC(=O)Cc2c(F)cccc2Cl)cc1Cl ZINC000015540255 182005801 /nfs/dbraw/zinc/00/58/01/182005801.db2.gz ACPDZZSKNLXJQO-UHFFFAOYSA-N 0 0 323.154 4.185 50 30 DIEARN COc1ccc(Oc2ccc3[nH]c4c(c3c2)CCC/C4=N/O)cc1 ZINC000015686026 182012376 /nfs/dbraw/zinc/01/23/76/182012376.db2.gz JGDPUCPCZMQDGB-UZYVYHOESA-N 0 0 322.364 4.483 50 30 DIEARN C=CCSc1nc(C)c(Cc2cccc3ccccc32)c(=O)[nH]1 ZINC000015979176 182027023 /nfs/dbraw/zinc/02/70/23/182027023.db2.gz JCRNQSURXWDXBX-UHFFFAOYSA-N 0 0 322.433 4.100 50 30 DIEARN COc1cc(/C=N/O)ccc1OCc1cccc2ccccc21 ZINC000016214807 182036881 /nfs/dbraw/zinc/03/68/81/182036881.db2.gz NSBRQAHMELQAGT-UDWIEESQSA-N 0 0 307.349 4.236 50 30 DIEARN N#Cc1ccccc1CN(Cc1ccco1)Cc1cccs1 ZINC000016350164 182042163 /nfs/dbraw/zinc/04/21/63/182042163.db2.gz QEHIOEHYIKWVDD-UHFFFAOYSA-N 0 0 308.406 4.415 50 30 DIEARN Cc1cc(C)c(C#N)c(N2CCC(Cc3ccccc3)CC2)n1 ZINC000016426235 182044089 /nfs/dbraw/zinc/04/40/89/182044089.db2.gz COCOROMRAHHIOL-UHFFFAOYSA-N 0 0 305.425 4.029 50 30 DIEARN CCCC(CCC)=NNS(=O)(=O)c1ccc([C@H](C)CC)cc1 ZINC000017066522 182075234 /nfs/dbraw/zinc/07/52/34/182075234.db2.gz OCTSLMVVZLQFTO-CQSZACIVSA-N 0 0 324.490 4.435 50 30 DIEARN CCCCCCCCSc1nnc(/N=C/N(C)C)s1 ZINC000017545307 182084645 /nfs/dbraw/zinc/08/46/45/182084645.db2.gz YIELQOIAJBFUOT-SDNWHVSQSA-N 0 0 300.497 4.212 50 30 DIEARN Oc1ccccc1/C=N/[C@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000017824461 182086030 /nfs/dbraw/zinc/08/60/30/182086030.db2.gz BCYPKVNJMLMPFO-IXHNDJBVSA-N 0 0 317.388 4.286 50 30 DIEARN CCNc1ccccc(C(=O)/C=C\c2ccc(Cl)cc2)c1=O ZINC000097474754 193724286 /nfs/dbraw/zinc/72/42/86/193724286.db2.gz VNDIZLLTCNWEGA-XFXZXTDPSA-N 0 0 313.784 4.028 50 30 DIEARN Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1 ZINC000019897375 182161574 /nfs/dbraw/zinc/16/15/74/182161574.db2.gz QSMNVJIVKOCRJQ-UHFFFAOYSA-N 0 0 303.340 4.317 50 30 DIEARN N#Cc1ccccc1NC(=O)Nc1ccccc1C(F)(F)F ZINC000020514516 182226872 /nfs/dbraw/zinc/22/68/72/182226872.db2.gz BSSYNRCYZVMVBE-UHFFFAOYSA-N 0 0 305.259 4.221 50 30 DIEARN CCCCCCNc1nc(CC)c2c(c1C#N)CC(C)(C)OC2 ZINC000020840428 182248512 /nfs/dbraw/zinc/24/85/12/182248512.db2.gz YKKZMWRYMCRHGO-UHFFFAOYSA-N 0 0 315.461 4.359 50 30 DIEARN CC#CCn1ccc(-c2cccc(-c3ncccc3Cl)c2)n1 ZINC000020859002 182250369 /nfs/dbraw/zinc/25/03/69/182250369.db2.gz XTMIAFPECRSHIE-UHFFFAOYSA-N 0 0 307.784 4.289 50 30 DIEARN Cc1nc(C)c(C#N)c(SCc2cccc(C(F)(F)F)c2)n1 ZINC000022524514 182324839 /nfs/dbraw/zinc/32/48/39/182324839.db2.gz FFDQRTVJTPAGBR-UHFFFAOYSA-N 0 0 323.343 4.276 50 30 DIEARN C#Cc1cccc(N[C@@H](C)C(=O)Nc2cccc(Cl)c2C)c1 ZINC000024977134 182397167 /nfs/dbraw/zinc/39/71/67/182397167.db2.gz UJUAMGCSRZTESB-ZDUSSCGKSA-N 0 0 312.800 4.069 50 30 DIEARN C#CCCCC(=O)N1Cc2ccccc2C[C@H]1c1ccccc1 ZINC000192358601 335027598 /nfs/dbraw/zinc/02/75/98/335027598.db2.gz GODUFMRHOYPGQQ-FQEVSTJZSA-N 0 0 303.405 4.116 50 30 DIEARN CNc1oc(-c2ccc(COc3ccc(C)c(C)c3)o2)nc1C#N ZINC000033026972 182689238 /nfs/dbraw/zinc/68/92/38/182689238.db2.gz QIEJZZYNRZMVLW-UHFFFAOYSA-N 0 0 323.352 4.044 50 30 DIEARN COc1ccc2cc(/C=C\C(=O)c3ccco3)c(Cl)nc2c1 ZINC000033413369 182710329 /nfs/dbraw/zinc/71/03/29/182710329.db2.gz KWEFCFANUZRUQS-ALCCZGGFSA-N 0 0 313.740 4.386 50 30 DIEARN N#Cc1ccc(/C=C\C(=O)c2cccc(Br)c2)cc1 ZINC000033744647 182721087 /nfs/dbraw/zinc/72/10/87/182721087.db2.gz MMQNHSGBOYXQNO-HJWRWDBZSA-N 0 0 312.166 4.217 50 30 DIEARN CCN(Cc1ccc(C#N)cc1F)C(=O)c1ccc(Cl)cc1 ZINC000040108419 183036061 /nfs/dbraw/zinc/03/60/61/183036061.db2.gz CACDHXJIVHVNAM-UHFFFAOYSA-N 0 0 316.763 4.013 50 30 DIEARN CCOc1cc(/C=C/C(=O)c2scnc2C)cc(Cl)c1O ZINC000040139859 183039274 /nfs/dbraw/zinc/03/92/74/183039274.db2.gz HDLJBETZSRWSBF-SNAWJCMRSA-N 0 0 323.801 4.105 50 30 DIEARN O=C(/C=C/c1csnn1)c1ccc(OCc2ccccc2)cc1 ZINC000040139687 183039325 /nfs/dbraw/zinc/03/93/25/183039325.db2.gz GVPNIKANJGISQU-DHZHZOJOSA-N 0 0 322.389 4.013 50 30 DIEARN C[C@H](Nc1ncnc2c3ccccc3oc21)c1ccc(C#N)cc1 ZINC000042099811 183232765 /nfs/dbraw/zinc/23/27/65/183232765.db2.gz CQLXVSKQDFVDFX-LBPRGKRZSA-N 0 0 314.348 4.421 50 30 DIEARN N#Cc1cccc(NC(=O)N2CCCC[C@@H]2Cc2ccccc2)c1 ZINC000058162636 184082888 /nfs/dbraw/zinc/08/28/88/184082888.db2.gz HJZANNIHMQOTBA-LJQANCHMSA-N 0 0 319.408 4.187 50 30 DIEARN COc1ccc2c(c1)C(=O)/C(=C\c1ccc(SC)cc1)CO2 ZINC000058192316 184085897 /nfs/dbraw/zinc/08/58/97/184085897.db2.gz ZTOFUBGPNVEWKU-LCYFTJDESA-N 0 0 312.390 4.076 50 30 DIEARN Cc1ccc(CC(=O)[C@@H](C#N)C(=O)Nc2c(C)cccc2C)cc1 ZINC000058285677 184100342 /nfs/dbraw/zinc/10/03/42/184100342.db2.gz ASYAJTVLSWLZTR-QGZVFWFLSA-N 0 0 320.392 4.151 50 30 DIEARN CN(C(=O)c1ccc(-c2ccccc2F)s1)C1(C#N)CCC1 ZINC000058414518 184114983 /nfs/dbraw/zinc/11/49/83/184114983.db2.gz FIETVSYIDUHCPA-UHFFFAOYSA-N 0 0 314.385 4.072 50 30 DIEARN CCCC(=O)Nc1cccc(NCc2ccccc2C#N)c1C ZINC000058441751 184118972 /nfs/dbraw/zinc/11/89/72/184118972.db2.gz JWUCSQSZGNREFI-UHFFFAOYSA-N 0 0 307.397 4.217 50 30 DIEARN C#CCN(C(=O)c1cc(Cl)cc(Cl)c1)C1CCCCC1 ZINC000060163680 184144994 /nfs/dbraw/zinc/14/49/94/184144994.db2.gz SSAVUVGRIMAMQL-UHFFFAOYSA-N 0 0 310.224 4.402 50 30 DIEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000060251741 184145708 /nfs/dbraw/zinc/14/57/08/184145708.db2.gz XJSRKJAHJGCPGC-UHFFFAOYSA-N 0 0 320.048 4.355 50 30 DIEARN O=C(/C=C/c1cccc(NC(=O)c2ccco2)c1)c1cccs1 ZINC000059432210 184138280 /nfs/dbraw/zinc/13/82/80/184138280.db2.gz IXNGYCKSCWQNDH-CMDGGOBGSA-N 0 0 323.373 4.490 50 30 DIEARN N#Cc1ccc(OCCCNc2cc(Cl)ccc2F)cc1 ZINC000059799608 184141111 /nfs/dbraw/zinc/14/11/11/184141111.db2.gz QIFVKKQCJIHASZ-UHFFFAOYSA-N 0 0 304.752 4.232 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1cccc(O)c1 ZINC000060062644 184143705 /nfs/dbraw/zinc/14/37/05/184143705.db2.gz SLSGGMURPLTKEH-VAWYXSNFSA-N 0 0 318.376 4.091 50 30 DIEARN C#CCN(C(=O)c1ccccc1C(F)(F)F)C1CCCCC1 ZINC000060163688 184144776 /nfs/dbraw/zinc/14/47/76/184144776.db2.gz RBVCMAMSWVVNOU-UHFFFAOYSA-N 0 0 309.331 4.114 50 30 DIEARN CCOc1ccc(Nc2c(C#N)cnc3c(OC)cccc32)cc1 ZINC000064438730 184297183 /nfs/dbraw/zinc/29/71/83/184297183.db2.gz AMQAQARGYKLJRF-UHFFFAOYSA-N 0 0 319.364 4.257 50 30 DIEARN C=CCCC(=O)N1CCC[C@H](CCc2ccc(F)cc2F)C1 ZINC000065532616 184362045 /nfs/dbraw/zinc/36/20/45/184362045.db2.gz XATNEIKUZBXGLJ-CQSZACIVSA-N 0 0 307.384 4.102 50 30 DIEARN Cc1nc(-c2ccccc2)sc1C(=O)C=CNc1cccnc1 ZINC000100109180 256560494 /nfs/dbraw/zinc/56/04/94/256560494.db2.gz QWDZDHNXMFKHNK-PKNBQFBNSA-N 0 0 321.405 4.322 50 30 DIEARN O=C1/C(=N\c2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000100226233 256561603 /nfs/dbraw/zinc/56/16/03/256561603.db2.gz BKDJQKWSOBVCMR-XDOYNYLZSA-N 0 0 312.372 4.354 50 30 DIEARN CC(=CC(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 ZINC000104732040 256580441 /nfs/dbraw/zinc/58/04/41/256580441.db2.gz ALUWSAVICRZQDL-BENRWUELSA-N 0 0 303.764 4.355 50 30 DIEARN CCOC(=O)/C(=C\c1ccc(-c2ccccc2Cl)o1)C(C)=O ZINC000005005428 256518419 /nfs/dbraw/zinc/51/84/19/256518419.db2.gz BYIGRGFDKDTEBM-UVTDQMKNSA-N 0 0 318.756 4.136 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1OC ZINC000005073173 256518581 /nfs/dbraw/zinc/51/85/81/256518581.db2.gz FWAAFYDERPUUOB-UXBLZVDNSA-N 0 0 314.406 4.322 50 30 DIEARN CCC(Cl)=NOC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000252427772 256610605 /nfs/dbraw/zinc/61/06/05/256610605.db2.gz FJQYVRHLYYAXHX-UHFFFAOYSA-N 0 0 311.794 4.009 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2CO ZINC000254851120 256617149 /nfs/dbraw/zinc/61/71/49/256617149.db2.gz LUCIDJBINAIGTD-IYHZHHKNSA-N 0 0 302.458 4.127 50 30 DIEARN Cc1cccc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)c1 ZINC000096920237 257212110 /nfs/dbraw/zinc/21/21/10/257212110.db2.gz XXCCOYQAQWHQSH-KHPPLWFESA-N 0 0 305.377 4.018 50 30 DIEARN Cc1ccsc1/C=C\C(=O)c1ccc(N2CCCC2=O)cc1 ZINC000096919923 257212153 /nfs/dbraw/zinc/21/21/53/257212153.db2.gz SSUPHJMFVLUNQZ-HJWRWDBZSA-N 0 0 311.406 4.079 50 30 DIEARN Cc1nn(CC(C)C)c(Cl)c1/C=C\C(=O)c1ccc(O)cc1 ZINC000096766244 257212296 /nfs/dbraw/zinc/21/22/96/257212296.db2.gz NAFIGAKCVSELRA-HJWRWDBZSA-N 0 0 318.804 4.103 50 30 DIEARN COc1ccc(/C=N/c2ccc(OC(=O)C(C)(C)C)cc2)cc1 ZINC000100354287 257272784 /nfs/dbraw/zinc/27/27/84/257272784.db2.gz PECKCKSCGNVGAW-DEDYPNTBSA-N 0 0 311.381 4.397 50 30 DIEARN CSc1cccc(NC(=O)NCC2CCC(C#N)CC2)c1C ZINC000281896109 257238036 /nfs/dbraw/zinc/23/80/36/257238036.db2.gz RIDOHGYDBXMJAF-UHFFFAOYSA-N 0 0 317.458 4.168 50 30 DIEARN Cc1cccc(C2N=NC(=S)N2N=CC=Cc2ccccc2)c1 ZINC000006174172 257242772 /nfs/dbraw/zinc/24/27/72/257242772.db2.gz DFPWXJAVFNUMOQ-ATFGCDJJSA-N 0 0 320.421 4.090 50 30 DIEARN CNC(=O)c1cc(-c2ccc(C(C)(C)C#N)cc2)ccc1Cl ZINC000426368347 257253358 /nfs/dbraw/zinc/25/33/58/257253358.db2.gz TZJMWRXMFZBQRD-UHFFFAOYSA-N 0 0 312.800 4.168 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 ZINC000238950562 257260153 /nfs/dbraw/zinc/26/01/53/257260153.db2.gz YRHBRFUBSOOMTK-WTTBNOFXSA-N 0 0 321.424 4.300 50 30 DIEARN CC(C)(C)c1cnc(CCC(=O)Nc2ccc(O)cc2F)o1 ZINC000330032421 257261010 /nfs/dbraw/zinc/26/10/10/257261010.db2.gz MUQAVNNVNKZZRW-UHFFFAOYSA-N 0 0 306.337 4.038 50 30 DIEARN C=CCn1c2c(c(=S)nc1-c1ccccc1)COC(C)(C)C2 ZINC000000539969 257262408 /nfs/dbraw/zinc/26/24/08/257262408.db2.gz NGUXZMLQUVIRLE-UHFFFAOYSA-N 0 0 312.438 4.317 50 30 DIEARN C=CC(=O)N[C@H](c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 ZINC000328597397 257265032 /nfs/dbraw/zinc/26/50/32/257265032.db2.gz GRNOYFLVTCTVMC-OTYXRUKQSA-N 0 0 300.185 4.214 50 30 DIEARN C=CCCc1ccccc1NC(=O)N1CCC[C@](C)(OC)CC1 ZINC000328589395 257265913 /nfs/dbraw/zinc/26/59/13/257265913.db2.gz IDQACQIVYATQOS-IBGZPJMESA-N 0 0 316.445 4.242 50 30 DIEARN N#CCc1ccc(NC(=O)N2CCCCC[C@H]2c2ccco2)cc1 ZINC000071915047 184904294 /nfs/dbraw/zinc/90/42/94/184904294.db2.gz GSXDJRKOKDDQMG-KRWDZBQOSA-N 0 0 323.396 4.495 50 30 DIEARN CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@H]2CCC1=O ZINC000254757655 262517443 /nfs/dbraw/zinc/51/74/43/262517443.db2.gz FKWFYNPPMCRLHM-SELXPKCUSA-N 0 0 304.430 4.012 50 30 DIEARN N#Cc1ccc(-c2cccnc2)nc1SCc1ccccc1 ZINC000000060344 331458948 /nfs/dbraw/zinc/45/89/48/331458948.db2.gz BLQRRGBKMZQIPR-UHFFFAOYSA-N 0 0 303.390 4.308 50 30 DIEARN COc1ccc([C@@H](CC#N)[C@@H](C#N)c2ccccc2)c(OC)c1 ZINC000000401099 331462270 /nfs/dbraw/zinc/46/22/70/331462270.db2.gz LMFYNGVTQBFQIH-AEFFLSMTSA-N 0 0 306.365 4.008 50 30 DIEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1N1CCCC1 ZINC000004620813 331486699 /nfs/dbraw/zinc/48/66/99/331486699.db2.gz XDEYUKOZUHDUTN-UHFFFAOYSA-N 0 0 317.388 4.058 50 30 DIEARN CCc1ccc(NC=CC(=O)c2cc(OC)ccc2OC)cc1 ZINC000051318548 331756345 /nfs/dbraw/zinc/75/63/45/331756345.db2.gz ASOJQJJWAMARQX-VAWYXSNFSA-N 0 0 311.381 4.075 50 30 DIEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C\c2ccc(C)s2)c1C ZINC000096400361 332181926 /nfs/dbraw/zinc/18/19/26/332181926.db2.gz JNUASKWAOSYXGS-HJWRWDBZSA-N 0 0 317.410 4.074 50 30 DIEARN Cc1ccc(-c2cccc(NC(=O)N3CCC[C@H](C#N)C3)c2)cc1 ZINC000299792710 334257951 /nfs/dbraw/zinc/25/79/51/334257951.db2.gz GLLHLSMKRGLYOH-MRXNPFEDSA-N 0 0 319.408 4.430 50 30 DIEARN CC(C)NC(=O)c1ccccc1-c1ccc(C(C)(C)C#N)cc1 ZINC000534651200 334312074 /nfs/dbraw/zinc/31/20/74/334312074.db2.gz ZQOBGERCVXWNRT-UHFFFAOYSA-N 0 0 306.409 4.293 50 30 DIEARN CC(C)(C#N)CC[S@@](=O)Cc1c(Cl)cccc1Cl ZINC000123451620 337383068 /nfs/dbraw/zinc/38/30/68/337383068.db2.gz OKHTYZNLNRHMLY-SFHVURJKSA-N 0 0 304.242 4.182 50 30 DIEARN CC(COc1ccc(-c2csnn2)cc1)N=Nc1ccccc1 ZINC000013468946 518475353 /nfs/dbraw/zinc/47/53/53/518475353.db2.gz JCWIUKNJINWEOC-QGOAFFKASA-N 0 0 324.409 4.072 50 30 DIEARN CC(C)(C)CC(=O)Nc1ccc(Oc2ccc(CC#N)cc2)nc1 ZINC000032915455 518624639 /nfs/dbraw/zinc/62/46/39/518624639.db2.gz ISTOYVSVHLFSTH-UHFFFAOYSA-N 0 0 323.396 4.315 50 30 DIEARN C=C(C)c1nc(C#N)c(N=NCc2ccc(C(C)(C)C)cc2)o1 ZINC000027562476 518649684 /nfs/dbraw/zinc/64/96/84/518649684.db2.gz WAVWIHWSDNYATL-RGVLZGJSSA-N 0 0 308.385 4.323 50 30 DIEARN C=CCc1ccc(OC(=O)Nc2cccc(OC)c2)c(OC)c1 ZINC000000398659 519134862 /nfs/dbraw/zinc/13/48/62/519134862.db2.gz GAXYALQRBHBHOL-UHFFFAOYSA-N 0 0 313.353 4.043 50 30 DIEARN C=CCc1ccc(OCc2nc3cc(C)ccc3[nH]2)c(OC)c1 ZINC000016903881 519141596 /nfs/dbraw/zinc/14/15/96/519141596.db2.gz YZDORTLKHUWKTD-UHFFFAOYSA-N 0 0 308.381 4.187 50 30 biogenic DIEARN C=CCn1c(=S)[nH]nc1[C@@H](C)Oc1ccc(C(C)C)cc1 ZINC000015933429 519165510 /nfs/dbraw/zinc/16/55/10/519165510.db2.gz DZYYYQRCJZNLLM-GFCCVEGCSA-N 0 0 303.431 4.390 50 30 DIEARN C=CCn1c(C(=O)NCc2cccc(C)c2)cc2sc(C)cc21 ZINC000037525843 519167702 /nfs/dbraw/zinc/16/77/02/519167702.db2.gz JEEGNSRTSVBNQI-UHFFFAOYSA-N 0 0 324.449 4.436 50 30 DIEARN C=CCn1c2ccccc2nc1SCC(=O)c1ccccc1 ZINC000000389391 519269604 /nfs/dbraw/zinc/26/96/04/519269604.db2.gz ZVZGXHBDRRTVCC-UHFFFAOYSA-N 0 0 308.406 4.197 50 30 DIEARN CCCC1CCC(N=NC(=S)NCCc2ccccc2)CC1 ZINC000013683569 519895443 /nfs/dbraw/zinc/89/54/43/519895443.db2.gz MGVCRIARJDLWPT-UHFFFAOYSA-N 0 0 317.502 4.451 50 30 DIEARN CCCCOc1ccc(C(=O)O/N=C(\C)c2ccco2)cc1 ZINC000004902604 520870819 /nfs/dbraw/zinc/87/08/19/520870819.db2.gz YTFYRGHWUFXKDC-QGOAFFKASA-N 0 0 301.342 4.040 50 30 DIEARN COc1ccc(/C=C2/CCC(=C(SC)SC)C2=O)cc1 ZINC000033426829 523408649 /nfs/dbraw/zinc/40/86/49/523408649.db2.gz KDPRFAAFGQHLEB-BENRWUELSA-N 0 0 306.452 4.379 50 30 DIEARN COc1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000031854383 523460511 /nfs/dbraw/zinc/46/05/11/523460511.db2.gz TVHIARIRJKWZOJ-WQRHYEAKSA-N 0 0 309.394 4.265 50 30 DIEARN COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1 ZINC000000133800 523538972 /nfs/dbraw/zinc/53/89/72/523538972.db2.gz WODFSOINNKYXKE-ZHACJKMWSA-N 0 0 311.362 4.325 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(OCCCF)cc2)cc1 ZINC000004085182 523542203 /nfs/dbraw/zinc/54/22/03/523542203.db2.gz HMMFRVKLCPUEGL-LFYBBSHMSA-N 0 0 314.356 4.330 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000033299827 524035190 /nfs/dbraw/zinc/03/51/90/524035190.db2.gz FOVXEPVBWNQVPT-LDADJPATSA-N 0 0 322.364 4.089 50 30 DIEARN COc1ccc(Cl)cc1Nc1nc(/C(C)=N/O)c(C)s1 ZINC000033715821 524246649 /nfs/dbraw/zinc/24/66/49/524246649.db2.gz GUXFQQIRVYKRJM-REZTVBANSA-N 0 0 311.794 4.055 50 30 DIEARN COc1ccccc1/C=C\C(=O)c1ccc(Br)cc1 ZINC000033410980 524324918 /nfs/dbraw/zinc/32/49/18/524324918.db2.gz BQTFYNPTSBOPJK-FLIBITNWSA-N 0 0 317.182 4.354 50 30 DIEARN C[C@@H](CC(=O)Nc1ccc(C(C)(C)C#N)cc1)c1cccnc1 ZINC000095397570 524384270 /nfs/dbraw/zinc/38/42/70/524384270.db2.gz IHCFIDDVMAGGBF-AWEZNQCLSA-N 0 0 307.397 4.015 50 30 DIEARN C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=O)n(CCC#N)c1SC2(C)C ZINC000028295114 524623665 /nfs/dbraw/zinc/62/36/65/524623665.db2.gz VNDRADGYPQTACC-IJLUTSLNSA-N 0 0 322.499 4.228 50 30 DIEARN Cc1cccc(OCC(=O)/C=C2\Sc3ccccc3N2C)c1 ZINC000018097916 524712647 /nfs/dbraw/zinc/71/26/47/524712647.db2.gz OKQQDIKERNJQFO-WQRHYEAKSA-N 0 0 311.406 4.026 50 30 DIEARN CSC(=Nc1cc(-c2ccccc2)n[nH]1)NCc1ccco1 ZINC000020440061 525285415 /nfs/dbraw/zinc/28/54/15/525285415.db2.gz LAVQJXNERBTQSH-UHFFFAOYSA-N 0 0 312.398 4.001 50 30 DIEARN COc1cccc(/C=C/C(=O)c2ccc(SC)cc2)c1OC ZINC000017197932 525761740 /nfs/dbraw/zinc/76/17/40/525761740.db2.gz WPVLMUBZJGDVJD-FMIVXFBMSA-N 0 0 314.406 4.322 50 30 DIEARN C[C@H](C#N)CSc1ccccc1NC(=O)/C=C/c1ccco1 ZINC000065453610 525922727 /nfs/dbraw/zinc/92/27/27/525922727.db2.gz WXCOKFCIQRRTDK-MMQHEFTJSA-N 0 0 312.394 4.183 50 30 DIEARN N#CCCCSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1 ZINC000007790470 526446977 /nfs/dbraw/zinc/44/69/77/526446977.db2.gz COVSVYRLKQJURF-UHFFFAOYSA-N 0 0 323.425 4.157 50 30 DIEARN C=C(C)CN(CC)C(=O)c1cccc(-c2nc(C)ccc2OC)c1 ZINC000299771182 526545189 /nfs/dbraw/zinc/54/51/89/526545189.db2.gz WCFLYDOAQXGFCS-UHFFFAOYSA-N 0 0 324.424 4.104 50 30 DIEARN O=C1c2ccccc2SC/C1=C\c1ccc(-n2ccnc2)cc1 ZINC000032717096 527136045 /nfs/dbraw/zinc/13/60/45/527136045.db2.gz WLJMXFNNQJWFCD-RVDMUPIBSA-N 0 0 318.401 4.244 50 30 DIEARN Cn1nccc1/C=C/C(=O)c1ccc(Oc2ccccc2)cc1 ZINC000031823976 527591791 /nfs/dbraw/zinc/59/17/91/527591791.db2.gz TXUHWQRAGWJJIW-FMIVXFBMSA-N 0 0 304.349 4.109 50 30 DIEARN COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(OC)c1OC ZINC000000067264 563212814 /nfs/dbraw/zinc/21/28/14/563212814.db2.gz ZJQAESMQXVGGLW-VXLYETTFSA-N 0 0 319.788 4.425 50 30 DIEARN COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 ZINC000000106543 563218075 /nfs/dbraw/zinc/21/80/75/563218075.db2.gz SDQUXJPXAMTLKW-FQEVSTJZSA-N 0 0 320.392 4.281 50 30 DIEARN COc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CCC2 ZINC000000106631 563218228 /nfs/dbraw/zinc/21/82/28/563218228.db2.gz YLQQANNBUYQHGE-FQEVSTJZSA-N 0 0 320.392 4.281 50 30 DIEARN N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000000143178 563223530 /nfs/dbraw/zinc/22/35/30/563223530.db2.gz KGKZZAYYUXMQJC-QGZVFWFLSA-N 0 0 308.768 4.360 50 30 DIEARN C/C(=N\Oc1nc(-c2ccccc2)ns1)c1cccs1 ZINC000000146365 563224055 /nfs/dbraw/zinc/22/40/55/563224055.db2.gz ZMACBXXBTBBFJD-MHWRWJLKSA-N 0 0 301.396 4.070 50 30 DIEARN Cn1nc(C(F)(F)F)c(/C=N/c2ccc(Cl)cc2)c1Cl ZINC000000160033 563225717 /nfs/dbraw/zinc/22/57/17/563225717.db2.gz YCYAOOQESBNWCW-NGYBGAFCSA-N 0 0 322.117 4.496 50 30 DIEARN Cc1cccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)c1C ZINC000000179356 563228544 /nfs/dbraw/zinc/22/85/44/563228544.db2.gz HSUQYVBHTDSLJR-UHFFFAOYSA-N 0 0 319.404 4.315 50 30 DIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 ZINC000000210610 563231219 /nfs/dbraw/zinc/23/12/19/563231219.db2.gz AEQIPTUZFTVYQY-ICSRJNTNSA-N 0 0 320.388 4.006 50 30 DIEARN CC1(C)CC(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)C1 ZINC000000290918 563236570 /nfs/dbraw/zinc/23/65/70/563236570.db2.gz XVJHNCUMLZADCT-UHFFFAOYSA-N 0 0 312.196 4.247 50 30 DIEARN CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(C)ccc1O ZINC000000440489 563254023 /nfs/dbraw/zinc/25/40/23/563254023.db2.gz DUQSXRCFNPUVRR-GIJQJNRQSA-N 0 0 317.410 4.306 50 30 DIEARN O=C1c2ccc(O)cc2O/C1=C/c1ccc(Cl)c(Cl)c1 ZINC000000534367 563265623 /nfs/dbraw/zinc/26/56/23/563265623.db2.gz OHOVNTHJZSHTTR-MKMNVTDBSA-N 0 0 307.132 4.315 50 30 DIEARN CCCCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000002055859 563298951 /nfs/dbraw/zinc/29/89/51/563298951.db2.gz QAXGXTUWAFNHCA-UHFFFAOYSA-N 0 0 306.361 4.328 50 30 DIEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000002192908 563301419 /nfs/dbraw/zinc/30/14/19/563301419.db2.gz NPLYSHHFLIZSIA-LZYBPNLTSA-N 0 0 319.704 4.215 50 30 DIEARN CCCCCCCC[C@H]1C[C@@H](C(=O)Nc2ccccc2)C(=O)O1 ZINC000002187219 563301739 /nfs/dbraw/zinc/30/17/39/563301739.db2.gz TVVDLGOCXOWACB-IRXDYDNUSA-N 0 0 317.429 4.307 50 30 DIEARN Cc1cccc(C)c1NC(=O)c1sccc1SCC#N ZINC000003047312 563320959 /nfs/dbraw/zinc/32/09/59/563320959.db2.gz HNMXEGLZECPSJN-UHFFFAOYSA-N 0 0 302.424 4.233 50 30 DIEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005540214 563330358 /nfs/dbraw/zinc/33/03/58/563330358.db2.gz JVPIANCRNNSYMQ-LZYBPNLTSA-N 0 0 319.704 4.215 50 30 DIEARN Cc1cc(OCc2ccccc2)ccc1NC(=O)C(C)(C)C#N ZINC000071910060 563332940 /nfs/dbraw/zinc/33/29/40/563332940.db2.gz FGDMOPLDBLOIOE-UHFFFAOYSA-N 0 0 308.381 4.062 50 30 DIEARN N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2 ZINC000008716969 563349866 /nfs/dbraw/zinc/34/98/66/563349866.db2.gz DWOIFDXFGPICEI-UHFFFAOYSA-N 0 0 305.768 4.298 50 30 DIEARN Cc1noc2c1[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000013122184 563378049 /nfs/dbraw/zinc/37/80/49/563378049.db2.gz MKNSEEOXNGWJDZ-KRWDZBQOSA-N 0 0 322.408 4.492 50 30 DIEARN COc1ccccc1CNC(=S)Nc1cc(C)ccc1C ZINC000013497636 563382529 /nfs/dbraw/zinc/38/25/29/563382529.db2.gz FQOPSXOYNWGNQJ-UHFFFAOYSA-N 0 0 300.427 4.210 50 30 DIEARN O=C1C[C@H](c2ccc(F)cc2)CC2=Nc3ccccc3N=CC12 ZINC000013571450 563383226 /nfs/dbraw/zinc/38/32/26/563383226.db2.gz MMRYKQYJCSVKLC-CYBMUJFWSA-N 0 0 306.340 4.354 50 30 DIEARN CNC(=S)N(Cc1cccs1)Cc1ccc(Cl)cc1 ZINC000013658843 563385126 /nfs/dbraw/zinc/38/51/26/563385126.db2.gz TZPYYMWCDIMGQU-UHFFFAOYSA-N 0 0 310.875 4.319 50 30 DIEARN Cc1ccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C ZINC000013806195 563389647 /nfs/dbraw/zinc/38/96/47/563389647.db2.gz WUUYGYKWRVUCMO-JLJGJNDSSA-N 0 0 324.405 4.344 50 30 DIEARN C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000032753917 563390658 /nfs/dbraw/zinc/39/06/58/563390658.db2.gz XBCDBIIVFSHATH-CYBMUJFWSA-N 0 0 304.349 4.138 50 30 DIEARN O=C(/C=C\c1cc(Br)cs1)c1ccc(O)cc1 ZINC000013959787 563393200 /nfs/dbraw/zinc/39/32/00/563393200.db2.gz IZZKXBFASMULEH-WAYWQWQTSA-N 0 0 309.184 4.112 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(C)cc3)C2)cc1 ZINC000017028922 563413561 /nfs/dbraw/zinc/41/35/61/563413561.db2.gz ZMIAPVGMGNFXJH-INIZCTEOSA-N 0 0 307.393 4.446 50 30 DIEARN N#CCSc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 ZINC000029490301 563434274 /nfs/dbraw/zinc/43/42/74/563434274.db2.gz YMVIMNATVXKPBP-UHFFFAOYSA-N 0 0 320.776 4.347 50 30 DIEARN O=C1NC(=Nc2ccc(Cl)cc2)C(=Cc2ccncc2)S1 ZINC000071284286 563445334 /nfs/dbraw/zinc/44/53/34/563445334.db2.gz NGIYKGCOPAIUPU-LCYFTJDESA-N 0 0 315.785 4.467 50 30 DIEARN C=CCN(CC=C)c1nc(=O)c2sc3ccccc3c2s1 ZINC000000209406 563447018 /nfs/dbraw/zinc/44/70/18/563447018.db2.gz GJARGRTZBUXRDM-UHFFFAOYSA-N 0 0 314.435 4.050 50 30 DIEARN N#Cc1c(N)c(C#N)c(-c2ccccc2Cl)c2c1CCCC2 ZINC000001210331 563448359 /nfs/dbraw/zinc/44/83/59/563448359.db2.gz GIXRUVFECKSAOI-UHFFFAOYSA-N 0 0 307.784 4.211 50 30 DIEARN C=CCN(Cc1csc([C@@H](C)OC)n1)Cc1ccccc1 ZINC000072310594 563449161 /nfs/dbraw/zinc/44/91/61/563449161.db2.gz ZJDYVTVSMYQHPK-CQSZACIVSA-N 0 0 302.443 4.039 50 30 DIEARN Oc1ccc(Br)cc1/C=N/Cc1ccccc1Cl ZINC000044835654 563462270 /nfs/dbraw/zinc/46/22/70/563462270.db2.gz UKTHFQPGDKDTML-RQZCQDPDSA-N 0 0 324.605 4.427 50 30 DIEARN Oc1ccc(Cl)cc1/C=N/Cc1cccc(Br)c1 ZINC000044835598 563462530 /nfs/dbraw/zinc/46/25/30/563462530.db2.gz RTRPSTLVBBTSGZ-RQZCQDPDSA-N 0 0 324.605 4.427 50 30 DIEARN Cc1cc(/N=C/c2cc(Br)ccc2O)ccc1F ZINC000044835880 563462568 /nfs/dbraw/zinc/46/25/68/563462568.db2.gz LFHDESVHRJJVIC-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN CCN(Cc1cccc(N[C@H](C)c2cccc(C#N)c2)c1)C(C)=O ZINC000097045633 563504100 /nfs/dbraw/zinc/50/41/00/563504100.db2.gz RYYGOSZGUSHGRP-OAHLLOKOSA-N 0 0 321.424 4.100 50 30 DIEARN Cc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000000035669 563506569 /nfs/dbraw/zinc/50/65/69/563506569.db2.gz IJIRIWOSMMDIRC-LBPRGKRZSA-N 0 0 310.422 4.305 50 30 DIEARN CCOC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000100032422 563545094 /nfs/dbraw/zinc/54/50/94/563545094.db2.gz CWWAKPGLKRKXRP-FYJGNVAPSA-N 0 0 319.360 4.473 50 30 DIEARN CCOc1ccc2c(c1)C(=O)C(=CNC1CCCCC1)S2 ZINC000100233003 563548281 /nfs/dbraw/zinc/54/82/81/563548281.db2.gz SSCPOHOATMMLLG-WJDWOHSUSA-N 0 0 303.427 4.137 50 30 DIEARN N#Cc1cc(NCc2cc(-c3ccccc3)no2)ccc1Cl ZINC000127515172 563571232 /nfs/dbraw/zinc/57/12/32/563571232.db2.gz SFNVBZGGRHYZSN-UHFFFAOYSA-N 0 0 309.756 4.479 50 30 DIEARN N#Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000000193680 563577478 /nfs/dbraw/zinc/57/74/78/563577478.db2.gz VUTQVCIVIBCHFB-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN N#Cc1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000000239131 563580588 /nfs/dbraw/zinc/58/05/88/563580588.db2.gz GQVJENJJIZUHEX-UHFFFAOYSA-N 0 0 316.813 4.404 50 30 DIEARN Cc1ccc(-c2csc([N-][NH+]=C3CCCCCN3)n2)cc1 ZINC000000265419 563583371 /nfs/dbraw/zinc/58/33/71/563583371.db2.gz RWVMWZYTLCPYFT-UHFFFAOYSA-N 0 0 300.431 4.008 50 30 DIEARN Nc1c(Cl)cc(/N=C/c2cccc([N+](=O)[O-])c2)cc1Cl ZINC000000289169 563584956 /nfs/dbraw/zinc/58/49/56/563584956.db2.gz SFYZTDJSEWMITC-REZTVBANSA-N 0 0 310.140 4.234 50 30 DIEARN CC(=O)C1=C(Nc2ccccc2)S[C@@H](c2ccccc2)CC1=O ZINC000000344310 563589310 /nfs/dbraw/zinc/58/93/10/563589310.db2.gz DHIBHAJXWKLSPU-QGZVFWFLSA-N 0 0 323.417 4.346 50 30 DIEARN C=CCN1N=C(c2cc(Cl)sc2Cl)CSC1=O ZINC000000341079 563589630 /nfs/dbraw/zinc/58/96/30/563589630.db2.gz DRLLRBAZUXONFP-UHFFFAOYSA-N 0 0 307.227 4.114 50 30 DIEARN CC1(C)CC(N=Nc2nc(-c3ccccc3)cs2)C[C@@H](O)C1 ZINC000033527328 563592740 /nfs/dbraw/zinc/59/27/40/563592740.db2.gz ZWOWZIFRHAYHBL-NFECSFHCSA-N 0 0 315.442 4.149 50 30 DIEARN Cc1cccc([C@@H]2SC(=O)N=C3c4ccccc4C(=O)C32)c1 ZINC000100620195 563596846 /nfs/dbraw/zinc/59/68/46/563596846.db2.gz XXPQKQKWLMDTGG-KRWDZBQOSA-N 0 0 307.374 4.100 50 30 DIEARN CC(C)N=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1 ZINC000050914224 563613389 /nfs/dbraw/zinc/61/33/89/563613389.db2.gz NAJNDOYLVITRGS-UHFFFAOYSA-N 0 0 307.319 4.177 50 30 DIEARN N#CC1(OC(=O)c2ccc(-c3ccccc3Cl)o2)CCC1 ZINC000079059633 563617732 /nfs/dbraw/zinc/61/77/32/563617732.db2.gz XTRUVVJXJWXVNZ-UHFFFAOYSA-N 0 0 301.729 4.203 50 30 DIEARN Cc1cc(C)cc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1 ZINC000003268337 563622375 /nfs/dbraw/zinc/62/23/75/563622375.db2.gz KGQJRHBXFWWBBZ-UHFFFAOYSA-N 0 0 310.422 4.368 50 30 DIEARN CC(=O)c1sc(N=NCc2ccc(C(C)C)cc2)nc1C ZINC000005504877 563622734 /nfs/dbraw/zinc/62/27/34/563622734.db2.gz MMDPECUCZOLXHS-RQZCQDPDSA-N 0 0 301.415 4.224 50 30 DIEARN COc1ccccc1[C@H](CC#N)OC(=O)c1ccc(Cl)cc1 ZINC000003151723 563639216 /nfs/dbraw/zinc/63/92/16/563639216.db2.gz XBZZQCFEPLCDNH-INIZCTEOSA-N 0 0 315.756 4.160 50 30 DIEARN C=CCn1c2cc(C)cc(C)c2s/c1=N/C(=O)C1CCCC1 ZINC000100875936 563645802 /nfs/dbraw/zinc/64/58/02/563645802.db2.gz KLCJYMYASDUODP-VHEBQXMUSA-N 0 0 314.454 4.123 50 30 DIEARN COC(=O)c1c(C)[nH]c(/C=N/c2cccc3ccccc32)c1C ZINC000000494289 563650663 /nfs/dbraw/zinc/65/06/63/563650663.db2.gz NCIVNQJUWLWYQC-RGVLZGJSSA-N 0 0 306.365 4.322 50 30 DIEARN CN(C)c1ccc(/C=C2\CCC/C(=C/c3ccncc3)C2=O)cc1 ZINC000000520014 563662483 /nfs/dbraw/zinc/66/24/83/563662483.db2.gz CUBHRCBBDZACIB-CBSGOVTASA-N 0 0 318.420 4.368 50 30 DIEARN Cc1c(C#N)c2ccccc2n1CC(=O)Nc1cccc(C)c1C ZINC000000555487 563670287 /nfs/dbraw/zinc/67/02/87/563670287.db2.gz VEJILAIRZFXQJG-UHFFFAOYSA-N 0 0 317.392 4.077 50 30 DIEARN COc1ccc(C(=O)C=CNc2cccc3cccnc32)cc1 ZINC000103904435 563670987 /nfs/dbraw/zinc/67/09/87/563670987.db2.gz SAAQWJCSVIHOFY-QBFSEMIESA-N 0 0 304.349 4.052 50 30 DIEARN CCCCCCCCCNC(CC)=C1SC(=S)NC1=O ZINC000105393281 563676672 /nfs/dbraw/zinc/67/66/72/563676672.db2.gz FLSMSBGKZZEURT-SEYXRHQNSA-N 0 0 314.520 4.096 50 30 DIEARN O=C(C=CNc1ccc(F)cc1Cl)c1ccc2c(c1)OCO2 ZINC000044842667 563684694 /nfs/dbraw/zinc/68/46/94/563684694.db2.gz CXXUKHDHRXDUHP-AATRIKPKSA-N 0 0 319.719 4.016 50 30 DIEARN CC(C)c1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000044842378 563684843 /nfs/dbraw/zinc/68/48/43/563684843.db2.gz BYOMTCZGHXFBFV-MDZDMXLPSA-N 0 0 309.365 4.347 50 30 DIEARN COc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)c(OC)c1 ZINC000044843892 563685405 /nfs/dbraw/zinc/68/54/05/563685405.db2.gz RTURYNMDOFZGEZ-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN CCOC(=O)c1ccc(NC=CC(=O)c2ccc(C)c(C)c2)cc1 ZINC000044844008 563685672 /nfs/dbraw/zinc/68/56/72/563685672.db2.gz ACIGMWOAMSQGLP-VAWYXSNFSA-N 0 0 323.392 4.289 50 30 DIEARN CC(C)c1nc2cc(NC(=O)c3ccc(N=[N+]=[N-])nc3)ccc2[nH]1 ZINC000108514718 563688448 /nfs/dbraw/zinc/68/84/48/563688448.db2.gz BFGIHPRTFRTEKY-UHFFFAOYSA-N 0 0 321.344 4.275 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21 ZINC000002773976 563705798 /nfs/dbraw/zinc/70/57/98/563705798.db2.gz UFZUFKABYNNCSF-UHFFFAOYSA-N 0 0 316.404 4.434 50 30 DIEARN Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccsc1 ZINC000008337810 563721726 /nfs/dbraw/zinc/72/17/26/563721726.db2.gz DJHQYCOMDGOFAG-BQYQJAHWSA-N 0 0 321.405 4.092 50 30 DIEARN O=C1c2ccccc2OC/C1=C/c1ccc(C(F)(F)F)cc1 ZINC000012368706 563723193 /nfs/dbraw/zinc/72/31/93/563723193.db2.gz QQQRPLKCVLQRMZ-XFXZXTDPSA-N 0 0 304.267 4.364 50 30 DIEARN N#Cc1cccc(N[C@H](C[C@@H]2CCOC2)c2ccc(F)cc2)c1 ZINC000585135264 563781743 /nfs/dbraw/zinc/78/17/43/563781743.db2.gz VVELFSZACCUFNA-HNAYVOBHSA-N 0 0 310.372 4.277 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2ccccc2OCc2cccnc2)o1 ZINC000044026267 563801004 /nfs/dbraw/zinc/80/10/04/563801004.db2.gz SMMWRBZRCZKOQB-MDZDMXLPSA-N 0 0 319.360 4.458 50 30 DIEARN C=C(C)COc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 ZINC000001317612 563811666 /nfs/dbraw/zinc/81/16/66/563811666.db2.gz KTLOTYYDANOAKY-UHFFFAOYSA-N 0 0 322.360 4.424 50 30 biogenic DIEARN CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1 ZINC000001383043 563813886 /nfs/dbraw/zinc/81/38/86/563813886.db2.gz NRDGENUOYLCVRC-UHFFFAOYSA-N 0 0 302.786 4.186 50 30 DIEARN CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1ccccc1C(=O)[O-] ZINC000055183049 563815786 /nfs/dbraw/zinc/81/57/86/563815786.db2.gz IAOVUWHRMTZGRN-QGZVFWFLSA-N 0 0 321.420 4.037 50 30 DIEARN N#Cc1c(N)c(C(=O)c2ccccc2)sc1Nc1ccccc1 ZINC000001392164 563815938 /nfs/dbraw/zinc/81/59/38/563815938.db2.gz FJRNCFFZUUPTSS-UHFFFAOYSA-N 0 0 319.389 4.177 50 30 DIEARN N#Cc1cc(-c2ccccc2)nnc1NCc1ccc(Cl)cc1 ZINC000001390989 563816004 /nfs/dbraw/zinc/81/60/04/563816004.db2.gz QNONUJWUEBSBMH-UHFFFAOYSA-N 0 0 320.783 4.281 50 30 DIEARN C=CCN(C(=O)c1cc(C)n(-c2ccccn2)c1C)C1CCCC1 ZINC000084081342 563821678 /nfs/dbraw/zinc/82/16/78/563821678.db2.gz XIPKNGZCFVVNNK-UHFFFAOYSA-N 0 0 323.440 4.060 50 30 DIEARN Cc1cc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(C)s1 ZINC000001428049 563823674 /nfs/dbraw/zinc/82/36/74/563823674.db2.gz UXLDXYXOQQXQHC-GFCCVEGCSA-N 0 0 304.411 4.039 50 30 DIEARN C=CCSc1nc2sc3c(c2c(=N)n1CC)CC[C@H](C)C3 ZINC000103078019 563832018 /nfs/dbraw/zinc/83/20/18/563832018.db2.gz GZTXVBPSJQKGDJ-JTQLQIEISA-N 0 0 319.499 4.000 50 30 DIEARN C=CCSc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 ZINC000008816852 563835019 /nfs/dbraw/zinc/83/50/19/563835019.db2.gz IZXOKNIMKQADQH-UHFFFAOYSA-N 0 0 324.449 4.083 50 30 biogenic DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@@H](C)C2)c1 ZINC000000287214 563840420 /nfs/dbraw/zinc/84/04/20/563840420.db2.gz CMDYEKITQVIURG-OAHLLOKOSA-N 0 0 300.446 4.396 50 30 DIEARN O=C(NCc1ccccc1)c1ccc(C#Cc2ccccc2)cc1 ZINC000001221352 563841192 /nfs/dbraw/zinc/84/11/92/563841192.db2.gz NPBGKHRMQFASIV-UHFFFAOYSA-N 0 0 311.384 4.016 50 30 DIEARN Cc1c(COc2ccccc2C#N)noc1-c1ccc(F)cc1 ZINC000012861686 563845478 /nfs/dbraw/zinc/84/54/78/563845478.db2.gz LRUVAWRZLWLGMT-UHFFFAOYSA-N 0 0 308.312 4.240 50 30 DIEARN N#Cc1cccc(C(=O)Nc2cccc(OC3CCCC3)c2)c1 ZINC000012907024 563853052 /nfs/dbraw/zinc/85/30/52/563853052.db2.gz ZVSPSKPGZGNAMG-UHFFFAOYSA-N 0 0 306.365 4.132 50 30 DIEARN C[C@@H](Cc1csc2ccccc12)NC(=O)c1cccc(C#N)c1 ZINC000575620819 563868271 /nfs/dbraw/zinc/86/82/71/563868271.db2.gz MINUUJDJIWCBHL-ZDUSSCGKSA-N 0 0 320.417 4.134 50 30 DIEARN Cc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C ZINC000001818386 563882168 /nfs/dbraw/zinc/88/21/68/563882168.db2.gz NXZXFCUEAIVYTE-UHFFFAOYSA-N 0 0 317.204 4.075 50 30 DIEARN Oc1ccccc1/C=N\[C@H](c1ccccc1)[C@@H](O)c1ccccc1 ZINC000169416399 563891538 /nfs/dbraw/zinc/89/15/38/563891538.db2.gz BCYPKVNJMLMPFO-LPJDDIMUSA-N 0 0 317.388 4.286 50 30 DIEARN CC(C)[C@@H](CNC(=O)CCc1ccc(C#N)cc1)c1ccccc1 ZINC000036391291 563897971 /nfs/dbraw/zinc/89/79/71/563897971.db2.gz QQCYDKQVWBQMKW-HXUWFJFHSA-N 0 0 320.436 4.047 50 30 DIEARN COc1cc(C#N)ccc1OCCSc1ccc(Cl)cc1 ZINC000007186771 563904300 /nfs/dbraw/zinc/90/43/00/563904300.db2.gz JRDPZJGIUAJENB-UHFFFAOYSA-N 0 0 319.813 4.391 50 30 DIEARN Fc1ccc(CNC(=S)NCc2cccc(Cl)c2)cc1 ZINC000007351409 563905342 /nfs/dbraw/zinc/90/53/42/563905342.db2.gz BUMSXNJATSOSKX-UHFFFAOYSA-N 0 0 308.809 4.055 50 30 DIEARN O=[N+]([O-])c1cccc(/C=N/c2ccc3c4c(cccc42)CC3)c1[O-] ZINC000003131180 563905680 /nfs/dbraw/zinc/90/56/80/563905680.db2.gz ANQWMBUAVJXWIS-RGVLZGJSSA-N 0 0 318.332 4.303 50 30 DIEARN N#Cc1c(N=Cc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000250240629 563909915 /nfs/dbraw/zinc/90/99/15/563909915.db2.gz GZTZMWJZAWZZQK-UHFFFAOYSA-N 0 0 311.366 4.157 50 30 DIEARN CCc1ccc2ncc(C#N)c(N3CCc4ccccc4C3)c2c1 ZINC000016841784 563911328 /nfs/dbraw/zinc/91/13/28/563911328.db2.gz UZAVPMNBSXJTKX-UHFFFAOYSA-N 0 0 313.404 4.232 50 30 DIEARN C[C@@H](c1ccccc1Cl)N(C)c1ccc([N+](=O)[O-])cc1C#N ZINC000076093013 563912304 /nfs/dbraw/zinc/91/23/04/563912304.db2.gz PGKPJNURWWDJOI-NSHDSACASA-N 0 0 315.760 4.317 50 30 DIEARN CCCOC(=O)c1ccc(N=Cc2c[nH]c3ccccc23)cc1 ZINC000252462767 563915299 /nfs/dbraw/zinc/91/52/99/563915299.db2.gz WCLMEAOUPNLCEW-UHFFFAOYSA-N 0 0 306.365 4.485 50 30 DIEARN Cc1cccc(NC(=S)NN=Cc2c(C)cc(C)cc2C)c1 ZINC000252462653 563915336 /nfs/dbraw/zinc/91/53/36/563915336.db2.gz VBETXSZJQJBNSF-UHFFFAOYSA-N 0 0 311.454 4.241 50 30 DIEARN O=[N+]([O-])c1ccc(C=Nc2ccc(Br)cc2)s1 ZINC000252462012 563915400 /nfs/dbraw/zinc/91/54/00/563915400.db2.gz PDHIFDZDOZWTDB-UHFFFAOYSA-N 0 0 311.160 4.169 50 30 DIEARN CCOc1ccc(C(=O)/C=C/C(=O)Nc2ccc(CC)cc2)cc1 ZINC000002534641 563915749 /nfs/dbraw/zinc/91/57/49/563915749.db2.gz LQMWYXOQKAHKLB-BUHFOSPRSA-N 0 0 323.392 4.025 50 30 DIEARN Cc1ccccc1C=NOCC(=O)Nc1ccc(C(C)C)cc1 ZINC000252506144 563916292 /nfs/dbraw/zinc/91/62/92/563916292.db2.gz QPNIZYFOHPWHGL-UHFFFAOYSA-N 0 0 310.397 4.108 50 30 DIEARN C=CCn1c(S[C@@H](C)CCC#N)nnc1-c1ccccc1C ZINC000252498942 563916370 /nfs/dbraw/zinc/91/63/70/563916370.db2.gz RRLLXJVVWPPHGV-AWEZNQCLSA-N 0 0 312.442 4.224 50 30 DIEARN CN1c2ccccc2C(=Nc2ccc(Cl)c(Cl)c2)C1=O ZINC000252621635 563918874 /nfs/dbraw/zinc/91/88/74/563918874.db2.gz NDMMHYGJXKYCHC-UHFFFAOYSA-N 0 0 305.164 4.091 50 30 DIEARN C=CCNc1nc(C(=O)O[C@H](C)c2ccccc2Cl)cs1 ZINC000007814584 563919965 /nfs/dbraw/zinc/91/99/65/563919965.db2.gz RCLZVDUUZKZEGW-SNVBAGLBSA-N 0 0 322.817 4.312 50 30 DIEARN CC(C)c1ccc(-c2noc(COc3ccc(C#N)cc3)n2)cc1 ZINC000007890375 563920129 /nfs/dbraw/zinc/92/01/29/563920129.db2.gz QHIYDGUKUXHTCN-UHFFFAOYSA-N 0 0 319.364 4.311 50 30 DIEARN CCCN1C(=O)/C(=C/c2ccncc2)SC1=Nc1ccccc1 ZINC000252636376 563920264 /nfs/dbraw/zinc/92/02/64/563920264.db2.gz XIPLLUYGFSZHEW-ZNFYPVEBSA-N 0 0 323.421 4.096 50 30 DIEARN COc1cc(C#N)ccc1CN1CC[C@@H]1c1ccc(Cl)cc1 ZINC000253421390 563925100 /nfs/dbraw/zinc/92/51/00/563925100.db2.gz MSAQZQKRLLRZAO-QGZVFWFLSA-N 0 0 312.800 4.167 50 30 DIEARN COc1ccc(-c2cc(C#N)c(NC(=O)c3cccs3)o2)cc1 ZINC000000144043 563926555 /nfs/dbraw/zinc/92/65/55/563926555.db2.gz DKLPYOHSLPROSZ-UHFFFAOYSA-N 0 0 324.361 4.141 50 30 DIEARN CCSc1sc(C(=O)OC)c(-c2cccs2)c1C#N ZINC000000095838 563926599 /nfs/dbraw/zinc/92/65/99/563926599.db2.gz OJMJQEYABDXQNV-UHFFFAOYSA-N 0 0 309.437 4.247 50 30 DIEARN CCC[C@@H](C#N)N(C)C(=O)c1sc2cccc(F)c2c1C ZINC000253630099 563926835 /nfs/dbraw/zinc/92/68/35/563926835.db2.gz CMRXNJHLOCMHKF-NSHDSACASA-N 0 0 304.390 4.113 50 30 DIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(F)c3)sc2C1 ZINC000000433945 563926884 /nfs/dbraw/zinc/92/68/84/563926884.db2.gz QQEMUKLTFNYUJQ-SNVBAGLBSA-N 0 0 314.385 4.136 50 30 DIEARN Cc1cccc(-c2nc(C#N)c(NCCc3ccccc3)o2)c1 ZINC000000468658 563926893 /nfs/dbraw/zinc/92/68/93/563926893.db2.gz GCNJIBHXBWJZBS-UHFFFAOYSA-N 0 0 303.365 4.176 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000000483114 563926981 /nfs/dbraw/zinc/92/69/81/563926981.db2.gz KPMGVLUDNKCKJE-UHFFFAOYSA-N 0 0 310.422 4.449 50 30 DIEARN CC(C)c1cc(N2CCCCC2)n2c3ccccc3nc2c1C#N ZINC000000544639 563927143 /nfs/dbraw/zinc/92/71/43/563927143.db2.gz WAZBQJDBDMKDCG-UHFFFAOYSA-N 0 0 318.424 4.473 50 30 DIEARN N#Cc1c2nc(-c3cccs3)nn2ccc1-c1cccs1 ZINC000008873948 563927571 /nfs/dbraw/zinc/92/75/71/563927571.db2.gz SZVYXHPHDULZGK-UHFFFAOYSA-N 0 0 308.391 4.058 50 30 DIEARN N#Cc1cnc2c(Cl)cc(Br)cc2c1Cl ZINC000012649574 563928783 /nfs/dbraw/zinc/92/87/83/563928783.db2.gz FEUYJGKSUKENAI-UHFFFAOYSA-N 0 0 301.958 4.176 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCCC2)cc1 ZINC000012799891 563928935 /nfs/dbraw/zinc/92/89/35/563928935.db2.gz BLKJDFNGDHYPHM-UHFFFAOYSA-N 0 0 319.408 4.191 50 30 DIEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O ZINC000012860765 563928966 /nfs/dbraw/zinc/92/89/66/563928966.db2.gz UBRIZTFSKITORB-GRSHGNNSSA-N 0 0 322.360 4.266 50 30 biogenic DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1 ZINC000037868895 563929129 /nfs/dbraw/zinc/92/91/29/563929129.db2.gz IZYAAKSAEJHFIG-UHFFFAOYSA-N 0 0 309.413 4.480 50 30 DIEARN N#Cc1c(CSc2ccc(F)c(F)c2)cn2ccccc12 ZINC000012978644 563929161 /nfs/dbraw/zinc/92/91/61/563929161.db2.gz UQAJOBXGTGHCIO-UHFFFAOYSA-N 0 0 300.333 4.381 50 30 DIEARN CC1=CC(=NNC(=S)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000254396009 563929676 /nfs/dbraw/zinc/92/96/76/563929676.db2.gz DXZNESBXDMGXFJ-UHFFFAOYSA-N 0 0 313.348 4.088 50 30 DIEARN N#CCCN(C(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2 ZINC000095941678 563931916 /nfs/dbraw/zinc/93/19/16/563931916.db2.gz DOAFHONYWSYMKR-UHFFFAOYSA-N 0 0 314.454 4.073 50 30 DIEARN Cc1nnc([C@@H](C)Sc2ccc(C#N)c(C(F)(F)F)c2)o1 ZINC000095997476 563934652 /nfs/dbraw/zinc/93/46/52/563934652.db2.gz PSULKLXUNYDADP-SSDOTTSWSA-N 0 0 313.304 4.122 50 30 DIEARN Cc1ccc(C(=O)/C=C\c2cnn(-c3ccc(Cl)cc3)c2)o1 ZINC000096401763 563936643 /nfs/dbraw/zinc/93/66/43/563936643.db2.gz JEIVKLQODHVPPE-BAQGIRSFSA-N 0 0 312.756 4.323 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000002647339 563940085 /nfs/dbraw/zinc/94/00/85/563940085.db2.gz TUGPKBXIAOICQU-UHFFFAOYSA-N 0 0 324.689 4.483 50 30 DIEARN Cc1cc2nc(NC(=O)c3ccc(C#N)cc3)sc2c(C)c1 ZINC000002713915 563940394 /nfs/dbraw/zinc/94/03/94/563940394.db2.gz NJXJPWCWZBVLBZ-UHFFFAOYSA-N 0 0 307.378 4.037 50 30 DIEARN Cc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)no1 ZINC000002730169 563940427 /nfs/dbraw/zinc/94/04/27/563940427.db2.gz NICKGHHOZHUYFR-UHFFFAOYSA-N 0 0 323.377 4.144 50 30 DIEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(C)o3)sc2C1 ZINC000002739263 563940637 /nfs/dbraw/zinc/94/06/37/563940637.db2.gz CMQUCOXOGQRXJP-LLVKDONJSA-N 0 0 314.410 4.288 50 30 DIEARN CCc1c(C)sc(NC(=O)Cc2ccccc2Cl)c1C#N ZINC000002795089 563940720 /nfs/dbraw/zinc/94/07/20/563940720.db2.gz QHQYZUJQHFFYNO-UHFFFAOYSA-N 0 0 318.829 4.325 50 30 DIEARN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C ZINC000002770746 563940760 /nfs/dbraw/zinc/94/07/60/563940760.db2.gz HNSVTGNIHXIPAA-UONOGXRCSA-N 0 0 320.318 4.032 50 30 DIEARN CCCCCCCC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1 ZINC000002773965 563940784 /nfs/dbraw/zinc/94/07/84/563940784.db2.gz JUKSTAXLQSQUPE-GOSISDBHSA-N 0 0 316.489 4.393 50 30 DIEARN N#C[C@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003048600 563941723 /nfs/dbraw/zinc/94/17/23/563941723.db2.gz ALNSGKRLPBRPMD-AWEZNQCLSA-N 0 0 314.182 4.329 50 30 DIEARN CCCCC(=O)/C=C1\c2ccccc2C(=O)N1c1ccccc1 ZINC000003128712 563942358 /nfs/dbraw/zinc/94/23/58/563942358.db2.gz IXRNREDFUULSFD-XMHGGMMESA-N 0 0 305.377 4.447 50 30 DIEARN C[C@@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000003199852 563942778 /nfs/dbraw/zinc/94/27/78/563942778.db2.gz BWPUVPSHAZMJRV-OAHLLOKOSA-N 0 0 320.270 4.443 50 30 DIEARN N#Cc1ccc(N[C@@H](c2cccs2)c2ccc(F)cc2)nc1 ZINC000030774546 563943676 /nfs/dbraw/zinc/94/36/76/563943676.db2.gz ZEMUVYZJGSUJNQ-QGZVFWFLSA-N 0 0 309.369 4.355 50 30 DIEARN C=C(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 ZINC000067321460 563949020 /nfs/dbraw/zinc/94/90/20/563949020.db2.gz SUESBZNLUGYEMS-AWNIVKPZSA-N 0 0 321.376 4.106 50 30 DIEARN Cc1cc([C@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)no1 ZINC000067349332 563949237 /nfs/dbraw/zinc/94/92/37/563949237.db2.gz DRLKANIBOPBGEP-OAHLLOKOSA-N 0 0 321.302 4.215 50 30 DIEARN C#CCOc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 ZINC000008570418 563949247 /nfs/dbraw/zinc/94/92/47/563949247.db2.gz FPJWJAYATLTBOJ-UHFFFAOYSA-N 0 0 301.345 4.104 50 30 DIEARN N#Cc1cccc(CSc2nnc(-c3ccc(F)cc3)o2)c1 ZINC000008811261 563951016 /nfs/dbraw/zinc/95/10/16/563951016.db2.gz AUTMLDKLZIVNAJ-UHFFFAOYSA-N 0 0 311.341 4.040 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@]21CO1 ZINC000245229031 563952217 /nfs/dbraw/zinc/95/22/17/563952217.db2.gz LKDLANDMNIFZOI-MRGDDNICSA-N 0 0 302.458 4.079 50 30 DIEARN 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180842672 /nfs/dbraw/zinc/84/26/72/180842672.db2.gz SBFDFQBQLRWPFZ-VXGBXAGGSA-N 0 0 315.804 4.349 50 30 DIEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cs1 ZINC000001055246 180843392 /nfs/dbraw/zinc/84/33/92/180843392.db2.gz SRPFFJPNYDRCIR-VIFPVBQESA-N 0 0 316.451 4.367 50 30 aggregator DIEARN C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCCC3 ZINC000002081356 180909316 /nfs/dbraw/zinc/90/93/16/180909316.db2.gz MVIUPZUJQNCCLO-UHFFFAOYSA-N 0 0 320.483 4.025 50 30 DIEARN Clc1ccc(OCC#CCOc2ccc(Cl)cc2)cc1 ZINC000002161991 180912681 /nfs/dbraw/zinc/91/26/81/180912681.db2.gz GBSLKSNADZFUGJ-UHFFFAOYSA-N 0 0 307.176 4.455 50 30 DIEARN Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cccc1[N+](=O)[O-] ZINC000002192911 180914764 /nfs/dbraw/zinc/91/47/64/180914764.db2.gz LKMZHVOLGXXPSQ-LZYBPNLTSA-N 0 0 319.704 4.215 50 30 DIEARN CCCC[C@@H](CC)COc1cc(CC#N)c(OC)cc1CC#N ZINC000002509878 180929032 /nfs/dbraw/zinc/92/90/32/180929032.db2.gz YGAQISIJKKIHRN-OAHLLOKOSA-N 0 0 314.429 4.423 50 30 DIEARN C=C(C)CSc1nnc(Nc2ccccc2OCC)s1 ZINC000002619520 180940283 /nfs/dbraw/zinc/94/02/83/180940283.db2.gz WWOLSJPCBDWDIU-UHFFFAOYSA-N 0 0 307.444 4.349 50 30 DIEARN N#CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000002633891 180941411 /nfs/dbraw/zinc/94/14/11/180941411.db2.gz NECSKACLTWRATP-UHFFFAOYSA-N 0 0 322.751 4.236 50 30 DIEARN C=C(C)Cn1c2ccccc2nc1[C@@H](C)NC(=O)c1ccccc1 ZINC000002721393 180949340 /nfs/dbraw/zinc/94/93/40/180949340.db2.gz GWASTGMBCCIIOV-OAHLLOKOSA-N 0 0 319.408 4.103 50 30 DIEARN N#CCCn1nc(Nc2ccccc2)n(-c2ccccc2)c1=S ZINC000003121868 180982605 /nfs/dbraw/zinc/98/26/05/180982605.db2.gz JJNUVXDGCNCTLL-UHFFFAOYSA-N 0 0 321.409 4.061 50 30 DIEARN CC(C)(C)C1CCC(OC(=O)COc2ccccc2C#N)CC1 ZINC000003293313 181001711 /nfs/dbraw/zinc/00/17/11/181001711.db2.gz RQFFFPPMZBIGQO-UHFFFAOYSA-N 0 0 315.413 4.085 50 30 DIEARN C#CC(CC)(CC)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000003431116 181018805 /nfs/dbraw/zinc/01/88/05/181018805.db2.gz QPOWQRXYELAMRA-UHFFFAOYSA-N 0 0 305.421 4.127 50 30 DIEARN N#Cc1ccc(COC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000003555980 181033879 /nfs/dbraw/zinc/03/38/79/181033879.db2.gz ASIZEXMVGXUNDE-UHFFFAOYSA-N 0 0 306.148 4.222 50 30 DIEARN COc1cc(/C=C2\CCc3ccccc3C2=O)cc(Cl)c1O ZINC000003581712 181037187 /nfs/dbraw/zinc/03/71/87/181037187.db2.gz YCKJPLBEXHMHSX-MDWZMJQESA-N 0 0 314.768 4.267 50 30 DIEARN O=C1c2ccccc2CC/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003581668 181037246 /nfs/dbraw/zinc/03/72/46/181037246.db2.gz CJKWWWLXIXNOFF-LCYFTJDESA-N 0 0 313.740 4.461 50 30 DIEARN Cc1cc(C)n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1 ZINC000003662527 181044320 /nfs/dbraw/zinc/04/43/20/181044320.db2.gz SLODIZUVHPOGPS-UHFFFAOYSA-N 0 0 312.188 4.064 50 30 DIEARN FC(F)(F)c1cccc(C=NNc2nc3ccccc3[nH]2)c1 ZINC000003909410 181057320 /nfs/dbraw/zinc/05/73/20/181057320.db2.gz HJJNYMFYCLBSGB-DJKKODMXSA-N 0 0 304.275 4.028 50 30 DIEARN Cc1cc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCO3)cc1C ZINC000004025008 181063676 /nfs/dbraw/zinc/06/36/76/181063676.db2.gz JNYCEPDUPWUJII-GQCTYLIASA-N 0 0 324.376 4.066 50 30 biogenic DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc[nH]1 ZINC000004036499 181066086 /nfs/dbraw/zinc/06/60/86/181066086.db2.gz CKRNACWXSUHXAH-SFHVURJKSA-N 0 0 307.397 4.237 50 30 DIEARN CC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1 ZINC000004020024 181062935 /nfs/dbraw/zinc/06/29/35/181062935.db2.gz UZAADURBPQMZGE-UHFFFAOYSA-N 0 0 302.786 4.073 50 30 DIEARN O=C(Nc1ccc(C#Cc2ccccc2)cc1)c1cccs1 ZINC000004088392 181071133 /nfs/dbraw/zinc/07/11/33/181071133.db2.gz NCCMIVGDKASMAX-UHFFFAOYSA-N 0 0 303.386 4.400 50 30 DIEARN N#CCC(=O)c1cccc(Oc2ccc(Br)cc2)c1 ZINC000004105352 181074014 /nfs/dbraw/zinc/07/40/14/181074014.db2.gz QZAJCMMQRJEOTA-UHFFFAOYSA-N 0 0 316.154 4.338 50 30 DIEARN CSC(=CC(=O)c1cccc(Br)c1)SC ZINC000004106606 181074067 /nfs/dbraw/zinc/07/40/67/181074067.db2.gz HGBLSWGFGWUCAD-UHFFFAOYSA-N 0 0 303.246 4.199 50 30 DIEARN CCOc1ccc(/C=C/C(=O)c2c(C)nc3c(C)cccn32)cc1 ZINC000004170184 181082115 /nfs/dbraw/zinc/08/21/15/181082115.db2.gz LEGMWDFIMUDMKQ-FMIVXFBMSA-N 0 0 320.392 4.246 50 30 DIEARN Cc1cc(N2CCCC[C@H]2C)n2c3ccccc3nc2c1C#N ZINC000004135813 181077574 /nfs/dbraw/zinc/07/75/74/181077574.db2.gz RIWZQAPVXWYLDW-CQSZACIVSA-N 0 0 304.397 4.046 50 30 DIEARN C=CCSc1nc2sc3c(c2c(=O)n1CCCC)CCC3 ZINC000004141981 181078493 /nfs/dbraw/zinc/07/84/93/181078493.db2.gz ICPWBNZRNSOUPR-UHFFFAOYSA-N 0 0 320.483 4.025 50 30 DIEARN CCc1ccc(C(=O)C=CNc2ccc(NC(C)=O)cc2)cc1 ZINC000004167233 181081011 /nfs/dbraw/zinc/08/10/11/181081011.db2.gz VRJBXBVWNNKCEX-OUKQBFOZSA-N 0 0 308.381 4.016 50 30 DIEARN CCOc1c(/C=C2\Sc3ccccc3C2=O)cccc1OC ZINC000004180403 181082804 /nfs/dbraw/zinc/08/28/04/181082804.db2.gz HURJOPPCHIJDFT-WJDWOHSUSA-N 0 0 312.390 4.423 50 30 DIEARN CCOc1ccc(-n2c3ccccc3nc2S[C@H](C)C#N)cc1 ZINC000004253566 181088407 /nfs/dbraw/zinc/08/84/07/181088407.db2.gz RKYFUHUNECFCJV-CYBMUJFWSA-N 0 0 323.421 4.428 50 30 DIEARN C=CCOc1ccc(/C=C2/C=C(c3ccc(F)cc3)OC2=O)cc1 ZINC000004307336 181095569 /nfs/dbraw/zinc/09/55/69/181095569.db2.gz GJFYDFRTIFEKKT-VBKFSLOCSA-N 0 0 322.335 4.372 50 30 DIEARN CCN(CC)/C(=N/C(=O)c1c(Cl)cccc1Cl)SC ZINC000004323860 181097879 /nfs/dbraw/zinc/09/78/79/181097879.db2.gz SACDNCPSHACCHL-SSZFMOIBSA-N 0 0 319.257 4.194 50 30 DIEARN O/N=C(\Nc1ccc(C(F)(F)F)cc1)c1c(F)cccc1F ZINC000004335887 181099436 /nfs/dbraw/zinc/09/94/36/181099436.db2.gz ZVHLXCUEKSJLAQ-UHFFFAOYSA-N 0 0 316.229 4.232 50 30 DIEARN CSc1sc(Br)c2c1/C(=N\O)CC(C)(C)C2 ZINC000004350550 181101107 /nfs/dbraw/zinc/10/11/07/181101107.db2.gz RKXANRHVGFVFMQ-QPEQYQDCSA-N 0 0 320.277 4.383 50 30 DIEARN C=CCN1C(=S)N=NC1c1sc2ccccc2c1Cl ZINC000004357140 181101672 /nfs/dbraw/zinc/10/16/72/181101672.db2.gz FSDOJDRVDMMBLB-UHFFFAOYSA-N 0 0 307.831 4.288 50 30 DIEARN Cc1sc2ncnc(N=NCc3ccc(Cl)cc3)c2c1C ZINC000004315199 181096283 /nfs/dbraw/zinc/09/62/83/181096283.db2.gz VQBCLQQVOLFVLD-FBCYGCLPSA-N 0 0 316.817 4.408 50 30 DIEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)cc(C)c4[C@@H]3CC[C@@]21C ZINC000004369963 181103136 /nfs/dbraw/zinc/10/31/36/181103136.db2.gz SDXFYMDYTAJWRS-MWGJNXKLSA-N 0 0 324.464 4.224 50 30 DIEARN Cc1cc(C)c(O)c(C(=O)/C=C/c2ccc(Br)o2)c1 ZINC000004368338 181103208 /nfs/dbraw/zinc/10/32/08/181103208.db2.gz PBPXCIXYUFNDHF-HWKANZROSA-N 0 0 321.170 4.261 50 30 DIEARN Clc1ccc(CN=Nc2ncnc3ccccc32)c(Cl)c1 ZINC000004536918 181120729 /nfs/dbraw/zinc/12/07/29/181120729.db2.gz MQHPTIUCLZYUKA-DNTJNYDQSA-N 0 0 317.179 4.383 50 30 DIEARN C=CCSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1 ZINC000004515101 181118403 /nfs/dbraw/zinc/11/84/03/181118403.db2.gz QQHALQLBQLEZBV-UHFFFAOYSA-N 0 0 322.433 4.031 50 30 DIEARN CSc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000004517615 181119005 /nfs/dbraw/zinc/11/90/05/181119005.db2.gz MWXFTCKQFFNPJX-UHFFFAOYSA-N 0 0 314.435 4.083 50 30 DIEARN O=C([C@H]1O[C@@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004557233 181124911 /nfs/dbraw/zinc/12/49/11/181124911.db2.gz LOXSRQRIHVXPKC-BJKRJEDCSA-N 0 0 300.373 4.051 50 30 DIEARN CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 ZINC000004565149 181125514 /nfs/dbraw/zinc/12/55/14/181125514.db2.gz MMBSCBVEHMETSA-GDAWTGGTSA-N 0 0 304.393 4.333 50 30 in-vitro DIEARN Cc1sc(NC(=O)c2nc3ccccc3s2)c(C#N)c1C ZINC000004570292 181125866 /nfs/dbraw/zinc/12/58/66/181125866.db2.gz GIISRFWPHPLTAC-UHFFFAOYSA-N 0 0 313.407 4.099 50 30 DIEARN CC[C@@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000004575112 181125907 /nfs/dbraw/zinc/12/59/07/181125907.db2.gz BEKUMGKKJLTTRE-CYBMUJFWSA-N 0 0 306.361 4.327 50 30 DIEARN Clc1cccc(NN=Cc2c(Cl)cccc2Cl)n1 ZINC000004546135 181123154 /nfs/dbraw/zinc/12/31/54/181123154.db2.gz DMYMQTVZYCYEIS-FRKPEAEDSA-N 0 0 300.576 4.488 50 30 DIEARN C=CCn1c(=S)[nH]nc1CNc1ccc(Cl)c(Cl)c1 ZINC000004619689 181129809 /nfs/dbraw/zinc/12/98/09/181129809.db2.gz YCXBRJMDIZYMIY-UHFFFAOYSA-N 0 0 315.229 4.046 50 30 DIEARN COc1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000004646474 181131278 /nfs/dbraw/zinc/13/12/78/181131278.db2.gz AVLRVQOGAKOOOB-RQZCQDPDSA-N 0 0 317.801 4.404 50 30 DIEARN C=CCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc21 ZINC000004680864 181135756 /nfs/dbraw/zinc/13/57/56/181135756.db2.gz CENWIZRZRRUZNF-IBGZPJMESA-N 0 0 302.377 4.208 50 30 DIEARN C=CCN1C(=O)/C(=C\c2ccc3ccccc3c2)SC1=S ZINC000004713535 181141212 /nfs/dbraw/zinc/14/12/12/181141212.db2.gz DZLRKAUAAYPGIG-RVDMUPIBSA-N 0 0 311.431 4.227 50 30 DIEARN O[C@H](C(=NNc1ccccc1)c1ccccc1)c1ccccc1 ZINC000004737698 181144537 /nfs/dbraw/zinc/14/45/37/181144537.db2.gz GHLACOQSAZQXFG-UUZBPDLYSA-N 0 0 302.377 4.236 50 30 DIEARN Cc1ccc2cc(C)c(NN=Cc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000004750896 181148480 /nfs/dbraw/zinc/14/84/80/181148480.db2.gz VTAYQAIYCKJFRI-YBFXNURJSA-N 0 0 320.352 4.206 50 30 DIEARN O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000004762993 181148922 /nfs/dbraw/zinc/14/89/22/181148922.db2.gz BEZQTLICSGQQAI-MDZDMXLPSA-N 0 0 307.305 4.021 50 30 DIEARN CC(C)n1c2ccccc2nc1/N=C/c1nc2ccccc2n1C ZINC000004816272 181155871 /nfs/dbraw/zinc/15/58/71/181155871.db2.gz TYSACEAWWJAULZ-UDWIEESQSA-N 0 0 317.396 4.255 50 30 DIEARN CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccncc3)C2=O)cc1 ZINC000004834369 181159411 /nfs/dbraw/zinc/15/94/11/181159411.db2.gz CUBHRCBBDZACIB-KPNKYRRCSA-N 0 0 318.420 4.368 50 30 DIEARN COc1cc([N+](=O)[O-])ccc1/N=C/c1ccc2ccccc2c1O ZINC000004860290 181164478 /nfs/dbraw/zinc/16/44/78/181164478.db2.gz OSXKIPLYPCLDKU-YBFXNURJSA-N 0 0 322.320 4.213 50 30 DIEARN CCCCOc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004863710 181165027 /nfs/dbraw/zinc/16/50/27/181165027.db2.gz OJHANRKEDGWWOK-QGOAFFKASA-N 0 0 313.357 4.220 50 30 DIEARN Cc1nc2sc3c(c2c(Nc2ccc(C#N)cc2)n1)CCC3 ZINC000004883238 181167940 /nfs/dbraw/zinc/16/79/40/181167940.db2.gz YFZRCVCUKNPGFI-UHFFFAOYSA-N 0 0 306.394 4.104 50 30 DIEARN CC(C)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004912480 181172497 /nfs/dbraw/zinc/17/24/97/181172497.db2.gz LQFCKKANRMBDLN-HNNXBMFYSA-N 0 0 311.425 4.057 50 30 DIEARN CC1(C)CC(=O)C=C(Nc2cc(-c3ccc(Cl)cc3)n[nH]2)C1 ZINC000004943453 181176807 /nfs/dbraw/zinc/17/68/07/181176807.db2.gz CSTMHGAFNQSSSW-UHFFFAOYSA-N 0 0 315.804 4.415 50 30 DIEARN CCSC1=N/C(=C\c2cc(Cl)ccc2OC)C(=O)S1 ZINC000004953238 181178760 /nfs/dbraw/zinc/17/87/60/181178760.db2.gz BSSBHAJSGZUSNX-YFHOEESVSA-N 0 0 313.831 4.072 50 30 DIEARN Cc1cc(N=NC(C)c2ccc(F)cc2)nc(-c2ccccc2)n1 ZINC000004947377 181177848 /nfs/dbraw/zinc/17/78/48/181177848.db2.gz JPIQLYQJDDNEPV-OEAKJJBVSA-N 0 0 320.371 4.427 50 30 DIEARN CCc1ccc2oc(C(=O)Oc3ccc(C#N)cc3)c(C)c2c1 ZINC000005028169 181192485 /nfs/dbraw/zinc/19/24/85/181192485.db2.gz WLJBKQTVYPZZID-UHFFFAOYSA-N 0 0 305.333 4.395 50 30 DIEARN COc1ccc2cc(/C=C/C(=O)c3ccc(O)cc3)ccc2c1 ZINC000005128144 181207021 /nfs/dbraw/zinc/20/70/21/181207021.db2.gz OEBHADSBMKPHLU-QDEBKDIKSA-N 0 0 304.345 4.450 50 30 DIEARN O=C(/C=C/c1cc(Br)cs1)c1ccc(O)cc1 ZINC000005128147 181207247 /nfs/dbraw/zinc/20/72/47/181207247.db2.gz IZZKXBFASMULEH-AATRIKPKSA-N 0 0 309.184 4.112 50 30 DIEARN O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 ZINC000005129123 181207292 /nfs/dbraw/zinc/20/72/92/181207292.db2.gz PVXWJNBKPTXEES-FNORWQNLSA-N 0 0 320.266 4.330 50 30 DIEARN C[C@H]1CC(=O)C2=C(C1)NN=C(c1ccc(-c3ccccc3)cc1)C2 ZINC000005211434 181217658 /nfs/dbraw/zinc/21/76/58/181217658.db2.gz TZTNCSDQKUQROP-CQSZACIVSA-N 0 0 316.404 4.304 50 30 DIEARN N#CC1(NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)CCCC1 ZINC000078757327 191925379 /nfs/dbraw/zinc/92/53/79/191925379.db2.gz RWENTJXOPWYSEK-UHFFFAOYSA-N 0 0 322.195 4.041 50 30 DIEARN C=CCSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2 ZINC000005245374 181220948 /nfs/dbraw/zinc/22/09/48/181220948.db2.gz NIACPZXRJNDADE-UHFFFAOYSA-N 0 0 312.438 4.273 50 30 DIEARN COc1ccc(OC)c(/C=N/c2ccc(Br)cc2)c1 ZINC000005358004 181234448 /nfs/dbraw/zinc/23/44/48/181234448.db2.gz FDCAOYAAIABPAP-LICLKQGHSA-N 0 0 320.186 4.217 50 30 DIEARN CCOc1cccc(/C=N/c2cc(Cl)ccc2OC)c1O ZINC000005286878 181226454 /nfs/dbraw/zinc/22/64/54/181226454.db2.gz SRDFIOYESMELMR-VCHYOVAHSA-N 0 0 305.761 4.204 50 30 DIEARN Cc1ccc2cc(/C=N/NCc3ccccc3)c(Cl)nc2c1 ZINC000005533025 181254751 /nfs/dbraw/zinc/25/47/51/181254751.db2.gz WOBIODBRLFYFGF-CIAFOILYSA-N 0 0 309.800 4.320 50 30 DIEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)c1cc(C)c(C)cc1C ZINC000005629758 181266298 /nfs/dbraw/zinc/26/62/98/181266298.db2.gz HWRYFRCWKULQMC-OAHLLOKOSA-N 0 0 323.392 4.142 50 30 DIEARN Nc1cc(Cl)ccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000005666181 181269441 /nfs/dbraw/zinc/26/94/41/181269441.db2.gz FYWOMGDKFLXMPU-CYBMUJFWSA-N 0 0 312.800 4.365 50 30 DIEARN C=C(C)Cn1c(=S)[nH]nc1-c1ccc(Cl)cc1Cl ZINC000005685828 181272113 /nfs/dbraw/zinc/27/21/13/181272113.db2.gz LLUHQFWZRQUSJD-UHFFFAOYSA-N 0 0 300.214 4.491 50 30 DIEARN Cc1ccc([N+](=O)[O-])cc1NC=CC(=O)c1ccc(Cl)cc1 ZINC000005740483 181279264 /nfs/dbraw/zinc/27/92/64/181279264.db2.gz FYSITVJENGHEPL-CMDGGOBGSA-N 0 0 316.744 4.365 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccc(CC)cc2)nc2ccccc21 ZINC000006124409 181314511 /nfs/dbraw/zinc/31/45/11/181314511.db2.gz PRWCREACYBWYCP-UHFFFAOYSA-N 0 0 316.404 4.380 50 30 DIEARN N#Cc1ccc(-c2ccc(OCC(=O)c3ccccc3)cc2)cc1 ZINC000006424932 181339782 /nfs/dbraw/zinc/33/97/82/181339782.db2.gz CMSUBFMHQHSDBR-UHFFFAOYSA-N 0 0 313.356 4.487 50 30 DIEARN Cc1c(C(=O)c2ccccc2F)c2ccccn2c1CCC#N ZINC000006550088 181353184 /nfs/dbraw/zinc/35/31/84/181353184.db2.gz IHDPUPWRZOSDHZ-UHFFFAOYSA-N 0 0 306.340 4.074 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(F)cc3)C2)cc1 ZINC000006646727 181364586 /nfs/dbraw/zinc/36/45/86/181364586.db2.gz FKQAEJNKWCUBPI-AWEZNQCLSA-N 0 0 311.356 4.277 50 30 DIEARN COc1ccccc1-n1c(-c2ccccc2)cnc1SCC#N ZINC000006657692 181366815 /nfs/dbraw/zinc/36/68/15/181366815.db2.gz NPERNNLIJLCZMB-UHFFFAOYSA-N 0 0 321.405 4.164 50 30 DIEARN CCc1ccc([C@H](NC(=O)c2ccc(C#N)cc2)C(C)C)cc1 ZINC000006789910 181389118 /nfs/dbraw/zinc/38/91/18/181389118.db2.gz GXRASBRFWMOEQA-LJQANCHMSA-N 0 0 306.409 4.248 50 30 DIEARN O=C(/C=C\c1cc(Br)cs1)c1cccc(O)c1 ZINC000006828868 181396492 /nfs/dbraw/zinc/39/64/92/181396492.db2.gz NXPCHYUPRDCOMP-PLNGDYQASA-N 0 0 309.184 4.112 50 30 DIEARN N#Cc1ccsc1NC(=O)c1ccc(-c2ccccc2F)o1 ZINC000006879182 181399864 /nfs/dbraw/zinc/39/98/64/181399864.db2.gz WGMNMUFXHFGSML-UHFFFAOYSA-N 0 0 312.325 4.271 50 30 DIEARN N#CC(CCc1ccc(N)nc1)(c1ccccc1)c1ccccc1 ZINC000091587420 193076352 /nfs/dbraw/zinc/07/63/52/193076352.db2.gz FKAUPNJMOYNSSW-UHFFFAOYSA-N 0 0 313.404 4.106 50 30 DIEARN Cc1cccnc1/C=C\C(=O)c1cccc(Br)c1 ZINC000222257748 201606690 /nfs/dbraw/zinc/60/66/90/201606690.db2.gz HPCUDUYZPYQJEE-FPLPWBNLSA-N 0 0 302.171 4.049 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)CCC[C@@]12C ZINC000254127644 202906448 /nfs/dbraw/zinc/90/64/48/202906448.db2.gz ANTWOQSCTZFYJO-JOMPHRNESA-N 0 0 306.490 4.473 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257345999 203066246 /nfs/dbraw/zinc/06/62/46/203066246.db2.gz OGEYIYINQNEDRP-KCTPXNJMSA-N 0 0 316.485 4.227 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257346222 203068851 /nfs/dbraw/zinc/06/88/51/203068851.db2.gz VFHDKUZLECTSQR-FLFMNZAJSA-N 0 0 318.501 4.307 50 30 DIEARN O=C1c2ccccc2C/C1=C/c1cnn(-c2ccc(Cl)cc2)c1 ZINC000096130130 193547644 /nfs/dbraw/zinc/54/76/44/193547644.db2.gz WYVOJFVFIIKUAG-DHDCSXOGSA-N 0 0 320.779 4.348 50 30 DIEARN Cc1c(Cl)ccc(NC(=O)N2CCC[C@H](C#N)C2)c1Cl ZINC000096139056 193549991 /nfs/dbraw/zinc/54/99/91/193549991.db2.gz VLLDLJAYXXGFGA-SNVBAGLBSA-N 0 0 312.200 4.069 50 30 DIEARN CC(C)c1cnc(-c2ccc(NC(=O)C3(C#N)CCCC3)cc2)o1 ZINC000096408352 193622444 /nfs/dbraw/zinc/62/24/44/193622444.db2.gz HWAAXJXRPFEXHE-UHFFFAOYSA-N 0 0 323.396 4.487 50 30 DIEARN O=C(NCc1ccncc1)c1ccccc1Nc1ccccc1 ZINC000009322532 181614684 /nfs/dbraw/zinc/61/46/84/181614684.db2.gz GDFJBVOBMWGWMN-UHFFFAOYSA-N 0 0 303.365 4.330 50 30 DIEARN N#Cc1ccccc1CSc1nnc2sc3ccccc3n12 ZINC000009366204 181618014 /nfs/dbraw/zinc/61/80/14/181618014.db2.gz HSRARNAPIYDBIZ-UHFFFAOYSA-N 0 0 322.418 4.108 50 30 DIEARN C=C(C)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O ZINC000009762353 181639816 /nfs/dbraw/zinc/63/98/16/181639816.db2.gz OUZYBKKAGKGRDK-UHFFFAOYSA-N 0 0 302.424 4.071 50 30 DIEARN COc1ccc(C(=O)/C=C\c2ccc(Cl)cc2)cc1OC ZINC000012952537 181815772 /nfs/dbraw/zinc/81/57/72/181815772.db2.gz VJAYGIKWBKGYJF-UITAMQMPSA-N 0 0 302.757 4.253 50 30 DIEARN C=CC[C@]1(O)C[C@H](c2ccco2)N[C@@H](c2ccco2)[C@H]1CCC ZINC000013110721 181828595 /nfs/dbraw/zinc/82/85/95/181828595.db2.gz HAJGRIJELRSGMX-RGCFKVTRSA-N 0 0 315.413 4.372 50 30 DIEARN Cc1sc(NC(=O)c2ccncc2)c(C#N)c1-c1ccccc1 ZINC000013327715 181844377 /nfs/dbraw/zinc/84/43/77/181844377.db2.gz XTICWCNOOAMGCO-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(C)o2)cc(Cl)c1OC ZINC000014199302 181936753 /nfs/dbraw/zinc/93/67/53/181936753.db2.gz HWZNRXSPGZDLET-AATRIKPKSA-N 0 0 306.745 4.155 50 30 DIEARN C#CCSc1nc2ccccc2n1C(=O)/C=C\c1ccccc1 ZINC000015441605 182002316 /nfs/dbraw/zinc/00/23/16/182002316.db2.gz AWYLKVSTRWMRAJ-SEYXRHQNSA-N 0 0 318.401 4.115 50 30 DIEARN CCOC(=O)c1cnc(Nc2ccccc2C#N)c2ccccc12 ZINC000015865579 182022744 /nfs/dbraw/zinc/02/27/44/182022744.db2.gz OZIHUZHAHNTFGU-UHFFFAOYSA-N 0 0 317.348 4.027 50 30 DIEARN COc1cccc(C(=O)C=C(C)Nc2ccc(F)cc2F)c1 ZINC000016319929 182040339 /nfs/dbraw/zinc/04/03/39/182040339.db2.gz SAQRBCWNACLDAE-DHZHZOJOSA-N 0 0 303.308 4.172 50 30 DIEARN CCOc1cc(/C=N/O)cc(Cl)c1OCc1cccc(F)c1 ZINC000016688594 182057621 /nfs/dbraw/zinc/05/76/21/182057621.db2.gz QWQSTQAGQZAFOM-DJKKODMXSA-N 0 0 323.751 4.265 50 30 DIEARN CCOCCCNc1oc(-c2cccc3ccccc32)nc1C#N ZINC000016742554 182059381 /nfs/dbraw/zinc/05/93/81/182059381.db2.gz HTBDGFRJHNPUDY-UHFFFAOYSA-N 0 0 321.380 4.205 50 30 DIEARN CC(=O)Oc1c(/C=N\N(C)c2ccccc2)sc2ccccc21 ZINC000017186324 182079199 /nfs/dbraw/zinc/07/91/99/182079199.db2.gz GPDNBWGHSJHVTQ-UNOMPAQXSA-N 0 0 324.405 4.297 50 30 DIEARN C=CCCCCCCCCC1N=NC(=S)N1C[C@@H]1CCCO1 ZINC000017056709 182073873 /nfs/dbraw/zinc/07/38/73/182073873.db2.gz OONGUXWTJNFKPN-HNNXBMFYSA-N 0 0 323.506 4.205 50 30 DIEARN CC(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000017988985 182089069 /nfs/dbraw/zinc/08/90/69/182089069.db2.gz XVKDUYAWDLUESP-UHFFFAOYSA-N 0 0 306.402 4.025 50 30 DIEARN COc1ccc([C@H]2CC(=O)C=C(Nc3cc(C)ccc3O)C2)cc1 ZINC000018144064 182094767 /nfs/dbraw/zinc/09/47/67/182094767.db2.gz UHYOYOKUWSDCQA-OAHLLOKOSA-N 0 0 323.392 4.152 50 30 DIEARN CC[C@@H]1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1 ZINC000019707591 182137389 /nfs/dbraw/zinc/13/73/89/182137389.db2.gz WALRLCWOAAVLLL-LLVKDONJSA-N 0 0 311.816 4.371 50 30 DIEARN CCc1nc(NCCc2ccccc2)c(C#N)c2c1CCCC2 ZINC000019708365 182137907 /nfs/dbraw/zinc/13/79/07/182137907.db2.gz CAEJYRNDGNWWQA-UHFFFAOYSA-N 0 0 305.425 4.049 50 30 DIEARN CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1C ZINC000019812639 182152745 /nfs/dbraw/zinc/15/27/45/182152745.db2.gz YJMWHWQDYJJZQR-NSHDSACASA-N 0 0 324.384 4.008 50 30 DIEARN Cc1ccccc1/C=C1\CN(C)C/C(=C\c2ccccc2C)C1=O ZINC000020470044 182221873 /nfs/dbraw/zinc/22/18/73/182221873.db2.gz UIVIGAYSWQMFGB-ZIOPAAQOSA-N 0 0 317.432 4.285 50 30 DIEARN N#Cc1c(NCc2ccco2)nc(-c2ccco2)c2c1CCCC2 ZINC000020572932 182233796 /nfs/dbraw/zinc/23/37/96/182233796.db2.gz XDQXZBPMTPAJNR-UHFFFAOYSA-N 0 0 319.364 4.297 50 30 DIEARN CCCCNc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2 ZINC000020827774 182247837 /nfs/dbraw/zinc/24/78/37/182247837.db2.gz YPVSHAMSRVGIIM-UHFFFAOYSA-N 0 0 301.434 4.140 50 30 DIEARN CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2 ZINC000020827537 182248187 /nfs/dbraw/zinc/24/81/87/182248187.db2.gz YMNXLAWKBQVMKJ-UHFFFAOYSA-N 0 0 305.425 4.397 50 30 DIEARN COc1ccc(/C=C2/CCc3c(C)cc(C)cc3C2=O)cc1O ZINC000097993125 193772121 /nfs/dbraw/zinc/77/21/21/193772121.db2.gz JEIPQWFSVDXUJQ-GDNBJRDFSA-N 0 0 308.377 4.230 50 30 DIEARN Cc1sc(NC(=O)N[C@@H](C)c2cccs2)c(C#N)c1C ZINC000024564020 182383179 /nfs/dbraw/zinc/38/31/79/182383179.db2.gz SQGWAOKIZYEKKI-VIFPVBQESA-N 0 0 305.428 4.181 50 30 DIEARN N#Cc1c(NC(=O)Nc2ccccc2Cl)sc2c1CCC2 ZINC000028225739 182513443 /nfs/dbraw/zinc/51/34/43/182513443.db2.gz UHMMWKLGNLXKMK-UHFFFAOYSA-N 0 0 317.801 4.406 50 30 DIEARN C[C@@H](Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2ccccc2c1 ZINC000032806312 182666192 /nfs/dbraw/zinc/66/61/92/182666192.db2.gz WVAOECLJFWKZLW-GFCCVEGCSA-N 0 0 318.336 4.188 50 30 DIEARN C=CCNc1nc(-c2ccc(CC)cc2)cc(C(F)(F)F)n1 ZINC000036613800 182828306 /nfs/dbraw/zinc/82/83/06/182828306.db2.gz COLRINAHTGKOQO-UHFFFAOYSA-N 0 0 307.319 4.323 50 30 DIEARN CCN(C(=O)NCc1ccc(C)cc1)[C@H](C)c1ccc(C#N)cc1 ZINC000040151628 183039973 /nfs/dbraw/zinc/03/99/73/183039973.db2.gz FMBRTEMRIOUIIP-MRXNPFEDSA-N 0 0 321.424 4.159 50 30 DIEARN N#Cc1cccc(C(=O)/C=C/c2cc(Br)cs2)c1 ZINC000040140015 183039460 /nfs/dbraw/zinc/03/94/60/183039460.db2.gz AEGINEVQPCCKTN-SNAWJCMRSA-N 0 0 318.195 4.278 50 30 DIEARN C=C(Cl)CS[C@H](C)c1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000058162163 184082827 /nfs/dbraw/zinc/08/28/27/184082827.db2.gz FDGWSOFWOUPKFC-SECBINFHSA-N 0 0 314.863 4.148 50 30 DIEARN N#Cc1ccccc1/C=C/C(=O)N1CCCSc2ccccc21 ZINC000058378803 184110711 /nfs/dbraw/zinc/11/07/11/184110711.db2.gz MKSMMSZHINQIQF-ZHACJKMWSA-N 0 0 320.417 4.100 50 30 DIEARN CCN(C(=O)CCc1cccs1)[C@@H](C)c1ccc(C#N)cc1 ZINC000058712862 184126672 /nfs/dbraw/zinc/12/66/72/184126672.db2.gz BLKZHCQRLFMYMI-AWEZNQCLSA-N 0 0 312.438 4.162 50 30 DIEARN Cc1c2ccc3ccccc3c2oc1C(=O)N1CCC(C#N)CC1 ZINC000058427723 184116745 /nfs/dbraw/zinc/11/67/45/184116745.db2.gz XGJQALMGBGYURJ-UHFFFAOYSA-N 0 0 318.376 4.270 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2NCc1cccc(Cl)c1 ZINC000064438723 184296932 /nfs/dbraw/zinc/29/69/32/184296932.db2.gz WMLRXXLGDULVCS-UHFFFAOYSA-N 0 0 323.783 4.381 50 30 DIEARN CCc1ccc(Nc2c(C#N)cnc3cc(OC)ccc32)cc1 ZINC000064438717 184297192 /nfs/dbraw/zinc/29/71/92/184297192.db2.gz JRZHTPRWQIQISA-UHFFFAOYSA-N 0 0 303.365 4.421 50 30 DIEARN COc1ccc2ncc(C#N)c(Nc3ccc(F)c(F)c3)c2c1 ZINC000064438795 184297256 /nfs/dbraw/zinc/29/72/56/184297256.db2.gz FYHQGUZARDGTMS-UHFFFAOYSA-N 0 0 311.291 4.137 50 30 DIEARN Cc1ccc(C#N)cc1NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000063960342 184291070 /nfs/dbraw/zinc/29/10/70/184291070.db2.gz LCHKNXUDHRJQPM-UHFFFAOYSA-N 0 0 304.271 4.138 50 30 DIEARN C=CCN(CCc1ccccc1)C(=O)Nc1ccccc1COC ZINC000062389782 256541620 /nfs/dbraw/zinc/54/16/20/256541620.db2.gz HPSHKWZLHLDVPC-UHFFFAOYSA-N 0 0 324.424 4.096 50 30 DIEARN CC(C)C1=C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](C)CC1 ZINC000100670268 256564599 /nfs/dbraw/zinc/56/45/99/256564599.db2.gz ZALKZLTYDBGFJP-FQJKJTRHSA-N 0 0 318.333 4.037 50 30 DIEARN Cc1oc(C#N)cc1C(=O)N(c1cnc2ccccc2c1)C(C)C ZINC000225531534 256596560 /nfs/dbraw/zinc/59/65/60/256596560.db2.gz VDVGJBJAAZERQY-UHFFFAOYSA-N 0 0 319.364 4.063 50 30 DIEARN COc1ccc([C@@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cc1 ZINC000239135332 256601088 /nfs/dbraw/zinc/60/10/88/256601088.db2.gz LBZWNGQNGDATNH-RBUKOAKNSA-N 0 0 305.381 4.083 50 30 DIEARN C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccc(C#N)cc1 ZINC000241515503 256604051 /nfs/dbraw/zinc/60/40/51/256604051.db2.gz OFWJJZULRPBCAP-NILFDRSVSA-N 0 0 324.346 4.104 50 30 DIEARN CC(=NO)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C ZINC000245239891 256606343 /nfs/dbraw/zinc/60/63/43/256606343.db2.gz GUZXGBHRBKBCLZ-UHFFFAOYSA-N 0 0 315.320 4.412 50 30 DIEARN CCCC(Cl)=NOC(=O)Nc1ccc(Br)cc1 ZINC000252430961 256611108 /nfs/dbraw/zinc/61/11/08/256611108.db2.gz VXRQUUTTYZYBRH-UHFFFAOYSA-N 0 0 319.586 4.350 50 30 DIEARN N#CCc1ccc(NC(=O)CCSc2ccccc2F)cc1 ZINC000014227185 257233633 /nfs/dbraw/zinc/23/36/33/257233633.db2.gz CJACUYSXHVOFDL-UHFFFAOYSA-N 0 0 314.385 4.013 50 30 DIEARN Oc1ccccc1/C=N/c1ncc(C(F)(F)F)cc1Cl ZINC000100355052 257272796 /nfs/dbraw/zinc/27/27/96/257272796.db2.gz BMYHQEKGIRCDMV-NGYBGAFCSA-N 0 0 300.667 4.210 50 30 DIEARN CC(C)(C#N)c1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1 ZINC000426575116 257246008 /nfs/dbraw/zinc/24/60/08/257246008.db2.gz ZNLSDHNYIWRSDS-UHFFFAOYSA-N 0 0 321.424 4.109 50 30 DIEARN Cc1ccc(F)c(-c2ccc(C(=O)N3CCC[C@@H](C#N)C3)cc2)c1 ZINC000426509850 257247362 /nfs/dbraw/zinc/24/73/62/257247362.db2.gz BUBCPSIHKOMVCK-HNNXBMFYSA-N 0 0 322.383 4.177 50 30 DIEARN O=C1c2cc(Cl)cc(Cl)c2O/C1=C\c1cccc(O)c1 ZINC000299738290 257255888 /nfs/dbraw/zinc/25/58/88/257255888.db2.gz QZTRUINQZQOKMD-ACAGNQJTSA-N 0 0 307.132 4.315 50 30 DIEARN O=C1c2cc(Cl)cc(Cl)c2O/C1=C\c1ccc(O)cc1 ZINC000299738323 257256301 /nfs/dbraw/zinc/25/63/01/257256301.db2.gz VIZMIDHUPWSQOL-ACAGNQJTSA-N 0 0 307.132 4.315 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)C1 ZINC000238950560 257260125 /nfs/dbraw/zinc/26/01/25/257260125.db2.gz YRHBRFUBSOOMTK-HDEZJCGLSA-N 0 0 321.424 4.300 50 30 DIEARN CC(=O)Nc1ccc(/C=C2/CCOc3c(C)cccc3C2=O)cc1 ZINC000096988711 257261098 /nfs/dbraw/zinc/26/10/98/257261098.db2.gz RHWNKOWDTRGWOT-VBKFSLOCSA-N 0 0 321.376 4.002 50 30 DIEARN C=CCc1ccccc1OCCSc1nc2ccccc2[nH]1 ZINC000009191656 257263543 /nfs/dbraw/zinc/26/35/43/257263543.db2.gz JZFGLGARSTYZFD-UHFFFAOYSA-N 0 0 310.422 4.463 50 30 DIEARN CC(C)(C)SCC(=O)Nc1c(Cl)cc(F)cc1C#N ZINC000328594710 257265257 /nfs/dbraw/zinc/26/52/57/257265257.db2.gz ACBJFYHQHHKVQY-UHFFFAOYSA-N 0 0 300.786 4.470 50 30 DIEARN Cc1ccccc1-c1nnc(CNc2ccc(Cl)c(C#N)c2)o1 ZINC000132947423 196298495 /nfs/dbraw/zinc/29/84/95/196298495.db2.gz FCNLYQHPQFSZNL-UHFFFAOYSA-N 0 0 324.771 4.182 50 30 DIEARN C#CCCOc1ccc(CNc2cc(C(F)(F)F)ccn2)cc1 ZINC000097095782 335087296 /nfs/dbraw/zinc/08/72/96/335087296.db2.gz RGWFVVMFSDISBR-UHFFFAOYSA-N 0 0 320.314 4.115 50 30 DIEARN Cc1ccc(SCC(=O)N(CCC#N)c2ccccc2)c(C)c1 ZINC000002627751 331471497 /nfs/dbraw/zinc/47/14/97/331471497.db2.gz DASOHFBBBUKQSM-UHFFFAOYSA-N 0 0 324.449 4.342 50 30 DIEARN Cc1ccc(Nc2nnc(S[C@H](C)C#N)s2)cc1Cl ZINC000008756262 331508670 /nfs/dbraw/zinc/50/86/70/331508670.db2.gz PXLILRDURDSBIK-MRVPVSSYSA-N 0 0 310.835 4.248 50 30 DIEARN CCCOc1ccc(/C=C\C(=O)c2ccc(O)c(OC)c2)cc1 ZINC000096400374 332181837 /nfs/dbraw/zinc/18/18/37/332181837.db2.gz VRSWYEZEHGGKHB-POHAHGRESA-N 0 0 312.365 4.086 50 30 DIEARN Cc1cc(C(=O)NC2(c3ccc(Cl)cc3)CCCC2)cnn1 ZINC000329907923 336094260 /nfs/dbraw/zinc/09/42/60/336094260.db2.gz UBDVLNVEJMEHBX-UHFFFAOYSA-N 0 0 315.804 4.213 50 30 DIEARN Cc1ccc([C@H]2C[C@@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 ZINC000331658556 336143572 /nfs/dbraw/zinc/14/35/72/336143572.db2.gz RYJIAZJXCPXPBR-SMDDNHRTSA-N 0 0 314.410 4.135 50 30 DIEARN CC(C)(C#N)CC[S@](=O)Cc1c(Cl)cccc1Cl ZINC000123451788 337383071 /nfs/dbraw/zinc/38/30/71/337383071.db2.gz OKHTYZNLNRHMLY-GOSISDBHSA-N 0 0 304.242 4.182 50 30 DIEARN Cc1[nH]c2ccccc2c1C1CCN(c2cc(C#N)ccn2)CC1 ZINC000552952770 341410256 /nfs/dbraw/zinc/41/02/56/341410256.db2.gz SLAFAHNHYZOCOZ-UHFFFAOYSA-N 0 0 316.408 4.127 50 30 DIEARN c1csc(N=NCc2ccccc2OCc2ccccc2)n1 ZINC000031854310 518380659 /nfs/dbraw/zinc/38/06/59/518380659.db2.gz MINIXZDXKHWOIX-UNOMPAQXSA-N 0 0 309.394 4.168 50 30 DIEARN C=C(C)CN(CC)C(=O)c1cc(-c2ccc(Cl)cc2)on1 ZINC000022328959 518596322 /nfs/dbraw/zinc/59/63/22/518596322.db2.gz JMHNZWMALQWBEE-UHFFFAOYSA-N 0 0 304.777 4.033 50 30 DIEARN C=C(C)COc1cccc(CN[C@@H](C)c2nc3ccccc3[nH]2)c1 ZINC000055270049 518619797 /nfs/dbraw/zinc/61/97/97/518619797.db2.gz WWQJNVZUZZWLGP-HNNXBMFYSA-N 0 0 321.424 4.369 50 30 DIEARN C=C(C)c1nc(C#N)c(N=NCc2ccc(Cl)c(Cl)c2)o1 ZINC000027562470 518649879 /nfs/dbraw/zinc/64/98/79/518649879.db2.gz NUYDNFSPBDPJOY-CNHKJKLMSA-N 0 0 321.167 4.332 50 30 DIEARN C=CCn1c(SCc2ccccc2C)nnc1-c1ccncc1 ZINC000000523639 519245901 /nfs/dbraw/zinc/24/59/01/519245901.db2.gz AVAQAMUFKNXDAC-UHFFFAOYSA-N 0 0 322.437 4.127 50 30 DIEARN CCCCCCCCCCS(=O)(=O)Nc1ccc(O)cc1 ZINC000003662532 520023460 /nfs/dbraw/zinc/02/34/60/520023460.db2.gz NOWRINSZPJEOTC-UHFFFAOYSA-N 0 0 313.463 4.275 50 30 DIEARN CCOC(=O)C(C)=NNc1ccc(Oc2cccc(C)c2)cc1 ZINC000006891599 520397923 /nfs/dbraw/zinc/39/79/23/520397923.db2.gz XLHWIRUPUXRVBG-XMHGGMMESA-N 0 0 312.369 4.138 50 30 DIEARN CCCCOC(=O)c1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000002875098 520720892 /nfs/dbraw/zinc/72/08/92/520720892.db2.gz VTQCXJLAVUHMME-RCCKNPSSSA-N 0 0 324.424 4.460 50 30 DIEARN CCCCOc1ccc(CN=Nc2cc(Cl)nc(C)n2)cc1 ZINC000004595578 520855471 /nfs/dbraw/zinc/85/54/71/520855471.db2.gz LHRBAUXWKXXQCT-WOJGMQOQSA-N 0 0 318.808 4.063 50 30 DIEARN CCOC(=O)c1ccc(NC(C)=CC(=O)c2ccccc2)cc1 ZINC000008572902 521479990 /nfs/dbraw/zinc/47/99/90/521479990.db2.gz NKRLPXKMZIGNTO-BUHFOSPRSA-N 0 0 309.365 4.062 50 30 DIEARN CCOc1ccccc1Nc1nnc(SCCCC#N)s1 ZINC000004843427 521556740 /nfs/dbraw/zinc/55/67/40/521556740.db2.gz NXNMLTPKYAQMMI-UHFFFAOYSA-N 0 0 320.443 4.076 50 30 DIEARN CC[C@H](C)c1ccc(S(=O)(=O)N/N=C2/CCCC[C@@H]2C)cc1 ZINC000032577605 522041344 /nfs/dbraw/zinc/04/13/44/522041344.db2.gz PQIXMEUOHYTNKI-IKZORZIJSA-N 0 0 322.474 4.045 50 30 DIEARN Cc1cccc(OCC(=O)/C=C2/Sc3ccccc3N2C)c1 ZINC000033377443 524713330 /nfs/dbraw/zinc/71/33/30/524713330.db2.gz OKQQDIKERNJQFO-WOJGMQOQSA-N 0 0 311.406 4.026 50 30 DIEARN COc1cccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)c1 ZINC000006490770 525780401 /nfs/dbraw/zinc/78/04/01/525780401.db2.gz MFQLEVZWTWCRIB-JXMROGBWSA-N 0 0 304.292 4.193 50 30 DIEARN COc1cccc(CSC(=NC#N)Nc2cccc(F)c2)c1 ZINC000006458100 526066161 /nfs/dbraw/zinc/06/61/61/526066161.db2.gz PUJWZYGYIXGVGT-UHFFFAOYSA-N 0 0 315.373 4.017 50 30 DIEARN Fc1ccccc1CNC(=S)NCc1ccc(Cl)cc1 ZINC000015952103 526408174 /nfs/dbraw/zinc/40/81/74/526408174.db2.gz BWVDIUIHSLJHAV-UHFFFAOYSA-N 0 0 308.809 4.055 50 30 DIEARN Cc1csc(C(C#N)C(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)n1 ZINC000050205008 526427556 /nfs/dbraw/zinc/42/75/56/526427556.db2.gz AIHHJDQXCZOZKF-HZSPNIEDSA-N 0 0 316.813 4.085 50 30 DIEARN Cc1csc(C(C#N)C(=O)[C@@H]2C[C@@H]2c2cccc(Cl)c2)n1 ZINC000050205006 526428184 /nfs/dbraw/zinc/42/81/84/526428184.db2.gz AIHHJDQXCZOZKF-MGPQQGTHSA-N 0 0 316.813 4.085 50 30 DIEARN O=C1c2c3cc(F)ccc3[nH]c2CC/C1=C\c1ccc(O)cc1 ZINC000026433429 527121485 /nfs/dbraw/zinc/12/14/85/527121485.db2.gz WNNRKVVINSMZLU-FMIVXFBMSA-N 0 0 307.324 4.225 50 30 DIEARN N#CC(=NNc1cccc(Cl)c1)C(=O)c1ccccc1Cl ZINC000252611209 563610827 /nfs/dbraw/zinc/61/08/27/563610827.db2.gz IHRKPSAIDHKTSU-UHFFFAOYSA-N 0 0 318.163 4.168 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]21C ZINC000254127658 563815005 /nfs/dbraw/zinc/81/50/05/563815005.db2.gz ANTWOQSCTZFYJO-RISVGRPXSA-N 0 0 306.490 4.473 50 30 DIEARN N#C[C@@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl ZINC000001385478 563281449 /nfs/dbraw/zinc/28/14/49/563281449.db2.gz 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SSGGIHYWGOXWIG-UHFFFAOYSA-N 0 0 303.789 4.309 50 30 DIEARN CCc1ccc(/N=C/c2cc(Br)ccc2O)cc1 ZINC000000100459 563216870 /nfs/dbraw/zinc/21/68/70/563216870.db2.gz NPPDWJUIMPFASQ-LICLKQGHSA-N 0 0 304.187 4.468 50 30 DIEARN COc1ccc(/C=C2\CSc3ccc(F)cc3C2=O)cc1 ZINC000000111170 563218546 /nfs/dbraw/zinc/21/85/46/563218546.db2.gz UJXZCHUIGOGYDK-XYOKQWHBSA-N 0 0 300.354 4.206 50 30 DIEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@@H](c3cccs3)C12 ZINC000000222598 563231412 /nfs/dbraw/zinc/23/14/12/563231412.db2.gz PLWMQUFKQOBYGS-KRWDZBQOSA-N 0 0 321.405 4.120 50 30 DIEARN COc1ccc(/N=C/c2c(O)ccc3ccccc32)c(OC)c1 ZINC000000239100 563232019 /nfs/dbraw/zinc/23/20/19/563232019.db2.gz FFDOZLBRDKTIOI-UDWIEESQSA-N 0 0 307.349 4.313 50 30 DIEARN COc1cccc(/C=N/c2ccc(OC(F)(F)F)cc2)c1O ZINC000000255232 563234280 /nfs/dbraw/zinc/23/42/80/563234280.db2.gz IQMXNIWSEGYIRA-DJKKODMXSA-N 0 0 311.259 4.050 50 30 DIEARN Cc1oc(/N=C/c2cccc(Br)c2)c(C#N)c1C ZINC000000276414 563235297 /nfs/dbraw/zinc/23/52/97/563235297.db2.gz SKZHKPWFFPHZRF-CAOOACKPSA-N 0 0 303.159 4.281 50 30 DIEARN O=C(Nc1ccccc1)c1ccccc1/N=C/c1cccnc1 ZINC000000357876 563244218 /nfs/dbraw/zinc/24/42/18/563244218.db2.gz RSYROMQKRLSQHK-KGENOOAVSA-N 0 0 301.349 4.085 50 30 DIEARN COc1ccc([C@H](CC#N)[C@H](C#N)c2ccccc2)cc1OC ZINC000000401082 563251084 /nfs/dbraw/zinc/25/10/84/563251084.db2.gz GZXVIMQBQUUIRG-DLBZAZTESA-N 0 0 306.365 4.008 50 30 DIEARN O=C(C=CNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000000449403 563256174 /nfs/dbraw/zinc/25/61/74/563256174.db2.gz DVOATESQSFMYEF-CMDGGOBGSA-N 0 0 302.717 4.057 50 30 DIEARN CC(=O)Nc1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1 ZINC000000449382 563256182 /nfs/dbraw/zinc/25/61/82/563256182.db2.gz KPROWMDYWUSMTQ-ZHACJKMWSA-N 0 0 314.772 4.107 50 30 DIEARN Cc1ccc(S[C@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000000555020 563266181 /nfs/dbraw/zinc/26/61/81/563266181.db2.gz JNKBYOCSDHYLII-CQSZACIVSA-N 0 0 310.422 4.180 50 30 DIEARN Fc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001303447 563281187 /nfs/dbraw/zinc/28/11/87/563281187.db2.gz YGHQGDUYWURLFC-LICLKQGHSA-N 0 0 304.394 4.010 50 30 DIEARN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000001694495 563291742 /nfs/dbraw/zinc/29/17/42/563291742.db2.gz QIEPWCSVQYUPIY-LEKSSAKUSA-N 0 0 312.453 4.500 50 30 in-vitro DIEARN C=CCSc1nc2ccccc2c(=O)n1CC1CCCCC1 ZINC000002179072 563301432 /nfs/dbraw/zinc/30/14/32/563301432.db2.gz HNAAVPYCRURIDK-UHFFFAOYSA-N 0 0 314.454 4.255 50 30 DIEARN O=C1c2ccccc2C(Nc2ccccc2)=C1Br ZINC000002508312 563304978 /nfs/dbraw/zinc/30/49/78/563304978.db2.gz GUWSGIDEQKXYNL-UHFFFAOYSA-N 0 0 300.155 4.059 50 30 DIEARN O=C(C=CNc1cccc(Br)c1)c1cccs1 ZINC000002853450 563314812 /nfs/dbraw/zinc/31/48/12/563314812.db2.gz PQTALKZGHIUDQS-VOTSOKGWSA-N 0 0 308.200 4.319 50 30 DIEARN Cc1ccc([C@@H]2C[C@H]2C(=O)[C@@H](C#N)c2nc3ccccc3o2)s1 ZINC000071892419 563321015 /nfs/dbraw/zinc/32/10/15/563321015.db2.gz PUFTYEUHILNDJN-JHJVBQTASA-N 0 0 322.389 4.178 50 30 DIEARN COc1cccc(/C=N/c2ccc(Br)cc2C)c1O ZINC000003091506 563321796 /nfs/dbraw/zinc/32/17/96/563321796.db2.gz XJFWCEMRUXQAEN-RQZCQDPDSA-N 0 0 320.186 4.222 50 30 DIEARN Cc1ccc(C(C)N=Nc2nc(C)cc(-c3ccccc3)n2)o1 ZINC000004154860 563326622 /nfs/dbraw/zinc/32/66/22/563326622.db2.gz LUMYCUHRVRSNFU-KGENOOAVSA-N 0 0 306.369 4.190 50 30 DIEARN CCOc1ccccc1/C=C\C(=O)c1ccc(-n2ccnc2)cc1 ZINC000097475338 563350340 /nfs/dbraw/zinc/35/03/40/563350340.db2.gz QLWJRJSXDBBPOA-XFXZXTDPSA-N 0 0 318.376 4.167 50 30 DIEARN C=CCc1cccc(/C=N/c2nc3ccccc3n2CC)c1O ZINC000013119814 563378289 /nfs/dbraw/zinc/37/82/89/563378289.db2.gz DBNNLWSXIUPUEA-DEDYPNTBSA-N 0 0 305.381 4.241 50 30 DIEARN Cc1ccc(SCCNC(=S)Nc2ccccc2)cc1 ZINC000013468622 563381826 /nfs/dbraw/zinc/38/18/26/563381826.db2.gz LAHSABGTQPEPKL-UHFFFAOYSA-N 0 0 302.468 4.485 50 30 DIEARN C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000032753918 563390947 /nfs/dbraw/zinc/39/09/47/563390947.db2.gz XBCDBIIVFSHATH-ZDUSSCGKSA-N 0 0 304.349 4.138 50 30 DIEARN O=C(/C=C/c1ccc(NC(=O)c2ccco2)cc1)c1cccs1 ZINC000013957539 563393345 /nfs/dbraw/zinc/39/33/45/563393345.db2.gz IUPYKQCGMAZZPR-JXMROGBWSA-N 0 0 323.373 4.490 50 30 DIEARN CSc1ncc(/C=N/n2c3ccccc3c3ccccc32)cn1 ZINC000013957162 563393409 /nfs/dbraw/zinc/39/34/09/563393409.db2.gz IKDWMVLUIZUMSC-CIAFOILYSA-N 0 0 318.405 4.189 50 30 DIEARN CN(Cc1cccc(C#N)c1)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000032796567 563394928 /nfs/dbraw/zinc/39/49/28/563394928.db2.gz LCYPCCSSRSMVDT-UHFFFAOYSA-N 0 0 306.409 4.128 50 30 DIEARN Brc1ccc(C=Nc2ccc3n[nH]cc3c2)cc1 ZINC000004549460 563403845 /nfs/dbraw/zinc/40/38/45/563403845.db2.gz BQEFUGYTDZDOQH-LZYBPNLTSA-N 0 0 300.159 4.076 50 30 DIEARN FC(F)(F)c1cc([C@H]2CO2)c2cccc(C(F)(F)F)c2n1 ZINC000032099244 563441071 /nfs/dbraw/zinc/44/10/71/563441071.db2.gz ZRNRGGNAVKYDQA-SECBINFHSA-N 0 0 307.193 4.344 50 30 DIEARN Oc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn32)cc1 ZINC000000274183 563447593 /nfs/dbraw/zinc/44/75/93/563447593.db2.gz RTUWGZIRXWWINU-XDHOZWIPSA-N 0 0 303.321 4.051 50 30 DIEARN C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1 ZINC000000469742 563447983 /nfs/dbraw/zinc/44/79/83/563447983.db2.gz JQJPQKOORJUPQE-UHFFFAOYSA-N 0 0 320.396 4.106 50 30 DIEARN N#CCSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 ZINC000003154062 563449524 /nfs/dbraw/zinc/44/95/24/563449524.db2.gz BTTPKDUDOOGQIG-UHFFFAOYSA-N 0 0 311.435 4.176 50 30 DIEARN CCOc1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1 ZINC000005091702 563450752 /nfs/dbraw/zinc/45/07/52/563450752.db2.gz WCNGCFZMHGSHEL-UHFFFAOYSA-N 0 0 324.409 4.058 50 30 DIEARN C=CCc1ccccc1O[C@H](C)c1nc2cc(OC)ccc2[nH]1 ZINC000033004183 563461305 /nfs/dbraw/zinc/46/13/05/563461305.db2.gz WQLPVZFTBDIGQF-CYBMUJFWSA-N 0 0 308.381 4.440 50 30 DIEARN CSc1nc(-c2ccccc2)c(C#N)c(N2CCCC[C@H]2C)n1 ZINC000033025709 563466416 /nfs/dbraw/zinc/46/64/16/563466416.db2.gz JARZQTVHDDJKHU-CYBMUJFWSA-N 0 0 324.453 4.116 50 30 DIEARN Cc1ccc(COc2nc(C)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000013690671 563469280 /nfs/dbraw/zinc/46/92/80/563469280.db2.gz SUNTVYBBDOFPIV-UHFFFAOYSA-N 0 0 322.408 4.000 50 30 DIEARN N#Cc1ncc(OCc2ccccc2)cc1OCc1ccccc1 ZINC000071257220 563470009 /nfs/dbraw/zinc/47/00/09/563470009.db2.gz QBEIDMMMZMELLF-UHFFFAOYSA-N 0 0 316.360 4.111 50 30 DIEARN COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C#N)cc1)N2 ZINC000004623680 563477714 /nfs/dbraw/zinc/47/77/14/563477714.db2.gz BGBZOKOFRIRTMX-UWVAXJGDSA-N 0 0 302.377 4.393 50 30 DIEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1Br ZINC000000038114 563507462 /nfs/dbraw/zinc/50/74/62/563507462.db2.gz IODKLQSNWRXNCM-UHFFFAOYSA-N 0 0 308.219 4.442 50 30 DIEARN CCOC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1 ZINC000100021530 563545009 /nfs/dbraw/zinc/54/50/09/563545009.db2.gz FMNNRRPDXZWUAE-PMMWVYMGSA-N 0 0 309.365 4.022 50 30 DIEARN O=C1C(=NNc2ccccc2)c2ccccc2N1c1ccccc1 ZINC000100327211 563549850 /nfs/dbraw/zinc/54/98/50/563549850.db2.gz YBWRVOVXPSDIKY-QOCHGBHMSA-N 0 0 313.360 4.181 50 30 DIEARN COc1ccc(/C(Cl)=C(\C=N\O)c2ccc(OC)cc2)cc1 ZINC000100497913 563551432 /nfs/dbraw/zinc/55/14/32/563551432.db2.gz PODCDCYVGUKHKW-PSLPGHOWSA-N 0 0 317.772 4.271 50 30 DIEARN CCCCCCCNC=C1C(=O)CC(c2ccccc2)CC1=O ZINC000100641752 563552358 /nfs/dbraw/zinc/55/23/58/563552358.db2.gz GRKHXMSXOWUSCN-UHFFFAOYSA-N 0 0 313.441 4.146 50 30 DIEARN O=C1c2ccccc2SC1=C1Nc2cc(Cl)ccc2O1 ZINC000100716523 563553344 /nfs/dbraw/zinc/55/33/44/563553344.db2.gz VNOGBLYVVDEKEZ-PFONDFGASA-N 0 0 301.754 4.302 50 30 DIEARN O=C(c1ccc(F)cc1)N1CCC/C1=N/c1ccc(Cl)cc1 ZINC000101415930 563557507 /nfs/dbraw/zinc/55/75/07/563557507.db2.gz GDJRBZGFBMXCGQ-SILNSSARSA-N 0 0 316.763 4.445 50 30 DIEARN Cc1cnc2c(c1)/C(=N\c1ccccc1)c1cc([N+](=O)[O-])ccc1-2 ZINC000100104328 563559263 /nfs/dbraw/zinc/55/92/63/563559263.db2.gz HLGASMAKVKMXLI-VZCXRCSSSA-N 0 0 315.332 4.448 50 30 DIEARN COc1ccc(/N=C/c2c(O)cc(C)c(Cl)c2C)cc1OC ZINC000000224120 563579638 /nfs/dbraw/zinc/57/96/38/563579638.db2.gz HGRZZUWFYWBCDV-DJKKODMXSA-N 0 0 319.788 4.430 50 30 DIEARN Cc1c(/C=N/c2cccc(C)c2)c2cc([N+](=O)[O-])ccc2n1C ZINC000000223728 563579797 /nfs/dbraw/zinc/57/97/97/563579797.db2.gz ZOOMZNSPFNRLNF-YBFXNURJSA-N 0 0 307.353 4.454 50 30 DIEARN CC(=O)C1=C(Nc2ccccc2)S[C@H](c2ccccc2)CC1=O ZINC000000344311 563589546 /nfs/dbraw/zinc/58/95/46/563589546.db2.gz DHIBHAJXWKLSPU-KRWDZBQOSA-N 0 0 323.417 4.346 50 30 DIEARN CC(Nc1cccc2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100705917 563599615 /nfs/dbraw/zinc/59/96/15/563599615.db2.gz ZJLGFPAFQSQFCW-UHFFFAOYSA-N 0 0 307.393 4.484 50 30 DIEARN CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/N(C)C ZINC000100812706 563602909 /nfs/dbraw/zinc/60/29/09/563602909.db2.gz VUSAUTUOLJGHAS-WOJGMQOQSA-N 0 0 316.426 4.122 50 30 DIEARN CC(C)N=C(Nc1cccc(C(F)(F)F)c1)c1ccncc1 ZINC000050914238 563613361 /nfs/dbraw/zinc/61/33/61/563613361.db2.gz XWBVLOLKOWPFFJ-UHFFFAOYSA-N 0 0 307.319 4.177 50 30 in-vitro DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@]34C)[C@H]1CC[C@@H]2O ZINC000035415710 563618481 /nfs/dbraw/zinc/61/84/81/563618481.db2.gz VHLNMRCAXRWHOK-AXAOLCNDSA-N 0 0 305.462 4.220 50 30 biogenic,in-vitro DIEARN N#Cc1cccc(/C=C2\CC/C(=C/c3cccc(C#N)c3)C2=O)c1 ZINC000098002995 563645377 /nfs/dbraw/zinc/64/53/77/563645377.db2.gz ISDWGSJXSGXWTI-UHWBUFEVSA-N 0 0 310.356 4.260 50 30 DIEARN CCCCCNC(C)=C1Sc2ccc(OCC)cc2C1=O ZINC000101151865 563654059 /nfs/dbraw/zinc/65/40/59/563654059.db2.gz CBASPOKDEQMSOY-SFQUDFHCSA-N 0 0 305.443 4.385 50 30 DIEARN O=C1CC(N=Nc2nc(-c3ccccc3)cs2)c2ccccc21 ZINC000101392884 563655704 /nfs/dbraw/zinc/65/57/04/563655704.db2.gz FMTRVOUWSSNUPE-HKWRFOASSA-N 0 0 319.389 4.213 50 30 DIEARN C=CCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21 ZINC000000506493 563656967 /nfs/dbraw/zinc/65/69/67/563656967.db2.gz AXFOJWBKABUPDM-UHFFFAOYSA-N 0 0 309.365 4.171 50 30 DIEARN C[C@H](Cc1ccccc1)NC=C1C=C(c2ccccc2)SC1=O ZINC000102198199 563658616 /nfs/dbraw/zinc/65/86/16/563658616.db2.gz NUILLKOTWNYRBT-LWFDYCOSSA-N 0 0 321.445 4.406 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1C ZINC000000514055 563661194 /nfs/dbraw/zinc/66/11/94/563661194.db2.gz JHPCSRBBCYQHKS-UHFFFAOYSA-N 0 0 310.422 4.368 50 30 DIEARN C(=N/N=C(c1ccccc1)c1ccccc1)\c1nc2ccccc2[nH]1 ZINC000000522796 563664516 /nfs/dbraw/zinc/66/45/16/563664516.db2.gz MLYLKDZDCMIIKL-PXLXIMEGSA-N 0 0 324.387 4.434 50 30 DIEARN C=CCn1c2ccccc2nc1NCc1cc(Cl)ccc1O ZINC000000554246 563669726 /nfs/dbraw/zinc/66/97/26/563669726.db2.gz KUXSWSATKWQRNU-UHFFFAOYSA-N 0 0 313.788 4.193 50 30 DIEARN C=CCc1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1C ZINC000000551537 563669948 /nfs/dbraw/zinc/66/99/48/563669948.db2.gz HEIYMMZPSQPMFS-UHFFFAOYSA-N 0 0 322.433 4.455 50 30 DIEARN C[C@H](C1CC1)N(Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000051259827 563670206 /nfs/dbraw/zinc/67/02/06/563670206.db2.gz LSOMKKIMDFLUGC-OAHLLOKOSA-N 0 0 319.408 4.391 50 30 DIEARN Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1Cl ZINC000051319018 563675455 /nfs/dbraw/zinc/67/54/55/563675455.db2.gz WMXWQMLIXUGSJC-UHFFFAOYSA-N 0 0 323.783 4.114 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccccc1 ZINC000048339768 563697186 /nfs/dbraw/zinc/69/71/86/563697186.db2.gz CTJXQGJQHMWKNW-BUHFOSPRSA-N 0 0 302.377 4.385 50 30 DIEARN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O ZINC000012362617 563723120 /nfs/dbraw/zinc/72/31/20/563723120.db2.gz UVKFHKZOIBYFHR-XDHOZWIPSA-N 0 0 321.336 4.290 50 30 DIEARN Cc1nc(CSCCCC2(C#N)CCOCC2)sc1C ZINC000241644407 563777376 /nfs/dbraw/zinc/77/73/76/563777376.db2.gz PQMDXYGNSOKONI-UHFFFAOYSA-N 0 0 310.488 4.094 50 30 DIEARN CCCCC(=O)Nc1nnc(/N=C/c2ccccc2Cl)s1 ZINC000003897989 563781023 /nfs/dbraw/zinc/78/10/23/563781023.db2.gz SXFTZBZZPHHTLD-CXUHLZMHSA-N 0 0 322.821 4.071 50 30 DIEARN CC[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 ZINC000001053821 563787628 /nfs/dbraw/zinc/78/76/28/563787628.db2.gz YIWDMACTQXHXNS-ZDUSSCGKSA-N 0 0 310.422 4.241 50 30 DIEARN CC(C)Sc1nc2ccccc2n1Cc1ccccc1C#N ZINC000012520074 563797112 /nfs/dbraw/zinc/79/71/12/563797112.db2.gz OGYREXNQHXHKQX-UHFFFAOYSA-N 0 0 307.422 4.457 50 30 DIEARN Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1Cl ZINC000001387998 563813572 /nfs/dbraw/zinc/81/35/72/563813572.db2.gz ODWZADFXMANGRX-UHFFFAOYSA-N 0 0 317.723 4.115 50 30 DIEARN CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1 ZINC000001383065 563814628 /nfs/dbraw/zinc/81/46/28/563814628.db2.gz AYBUIDFLNONILH-UHFFFAOYSA-N 0 0 302.786 4.186 50 30 DIEARN N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2ccccc2)c1=O ZINC000001388550 563815207 /nfs/dbraw/zinc/81/52/07/563815207.db2.gz CEDJUGLTFSZAHJ-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN COc1ccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)cc1 ZINC000001393467 563816033 /nfs/dbraw/zinc/81/60/33/563816033.db2.gz GVCAJCMWYITQHP-UHFFFAOYSA-N 0 0 321.767 4.344 50 30 DIEARN C=CCS[C@@H](C)C(=O)N(CC=C)Cc1ccccc1Cl ZINC000055228035 563816561 /nfs/dbraw/zinc/81/65/61/563816561.db2.gz XLWZDPKCNSRCPT-ZDUSSCGKSA-N 0 0 309.862 4.162 50 30 DIEARN C#Cc1ccc(CN(Cc2nccs2)Cc2ccccc2)cc1 ZINC000055211440 563816643 /nfs/dbraw/zinc/81/66/43/563816643.db2.gz TWDXUBKOTLHRCP-UHFFFAOYSA-N 0 0 318.445 4.327 50 30 DIEARN COc1ccc(CO/N=C2\CCCc3c4ccccc4[nH]c32)cc1 ZINC000001402266 563818882 /nfs/dbraw/zinc/81/88/82/563818882.db2.gz IGQAQXBDQJGGLQ-ZBJSNUHESA-N 0 0 320.392 4.434 50 30 DIEARN CC1(C)CC(=O)C=C(Nc2ccc(Cc3ccncc3)cc2)C1 ZINC000001438504 563832070 /nfs/dbraw/zinc/83/20/70/563832070.db2.gz TUCCBRZKSTVVGQ-UHFFFAOYSA-N 0 0 306.409 4.357 50 30 DIEARN C=CCOc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2C)cc1 ZINC000102927701 563832139 /nfs/dbraw/zinc/83/21/39/563832139.db2.gz RVYAOBRCMZFBAI-PZJWPPBQSA-N 0 0 318.420 4.205 50 30 DIEARN C=C(C)Cn1c(SCC)nc2sc3c(c2c1=O)CCCC3 ZINC000000440730 563840398 /nfs/dbraw/zinc/84/03/98/563840398.db2.gz BDGGQGBQUGRWRA-UHFFFAOYSA-N 0 0 320.483 4.025 50 30 DIEARN C=CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000000577524 563840592 /nfs/dbraw/zinc/84/05/92/563840592.db2.gz ZSTLMRHRXXXWRT-UHFFFAOYSA-N 0 0 321.829 4.030 50 30 DIEARN C=CCc1cccc(CNc2ccc(Br)cc2)c1O ZINC000000206228 563840691 /nfs/dbraw/zinc/84/06/91/563840691.db2.gz VTCAYYAODRNKKJ-UHFFFAOYSA-N 0 0 318.214 4.495 50 30 DIEARN C[C@H](c1ccco1)N(C(=O)N[C@@H](C)c1cccc(C#N)c1)C1CC1 ZINC000086426039 563845482 /nfs/dbraw/zinc/84/54/82/563845482.db2.gz UVOSAJOELWWCEK-UONOGXRCSA-N 0 0 323.396 4.147 50 30 DIEARN C[C@@H](NC(=O)N([C@H](C)c1ccco1)C1CC1)c1cccc(C#N)c1 ZINC000086426040 563845485 /nfs/dbraw/zinc/84/54/85/563845485.db2.gz UVOSAJOELWWCEK-ZIAGYGMSSA-N 0 0 323.396 4.147 50 30 DIEARN CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@H]2CCC1=O ZINC000254757656 563850244 /nfs/dbraw/zinc/85/02/44/563850244.db2.gz FKWFYNPPMCRLHM-XMJRAMJNSA-N 0 0 304.430 4.012 50 30 DIEARN C=CCSc1nc2scc(-c3cccs3)c2c(=O)n1C ZINC000012904247 563853200 /nfs/dbraw/zinc/85/32/00/563853200.db2.gz MSBMDYQUQSSLCN-UHFFFAOYSA-N 0 0 320.464 4.002 50 30 DIEARN N#Cc1cccnc1N(CCc1ccc(Cl)cc1)CC1CC1 ZINC000075140289 563860699 /nfs/dbraw/zinc/86/06/99/563860699.db2.gz YQCJAHCZTQHTEW-UHFFFAOYSA-N 0 0 311.816 4.066 50 30 DIEARN C[C@H](Cc1csc2ccccc12)NC(=O)c1cccc(C#N)c1 ZINC000575620812 563868097 /nfs/dbraw/zinc/86/80/97/563868097.db2.gz MINUUJDJIWCBHL-CYBMUJFWSA-N 0 0 320.417 4.134 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@H]1CC/C2=N/O ZINC000252693358 563877087 /nfs/dbraw/zinc/87/70/87/563877087.db2.gz CWINRPKWTQFSKW-FGACODKLSA-N 0 0 305.462 4.220 50 30 biogenic DIEARN C[C@@H]1CCc2sc(C(=O)O[C@H]3CCCC[C@H]3C#N)cc2C1 ZINC000239760943 563880343 /nfs/dbraw/zinc/88/03/43/563880343.db2.gz CIPPCXGHUUEFDM-DYEKYZERSA-N 0 0 303.427 4.112 50 30 DIEARN C[C@@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(C)O ZINC000253497659 563884286 /nfs/dbraw/zinc/88/42/86/563884286.db2.gz BRQAXEKVGOTNJM-JZCOGDJRSA-N 0 0 300.442 4.045 50 30 DIEARN CCCCCNC(=NC(=O)c1ccccc1Cl)OCC(C)C ZINC000035819798 563888419 /nfs/dbraw/zinc/88/84/19/563888419.db2.gz ZNGKQSUQCYYDCS-UHFFFAOYSA-N 0 0 324.852 4.289 50 30 DIEARN Cc1oc2cc(C#N)c(C#N)cc2c1C(=O)c1ccc(Cl)cc1 ZINC000036559092 563901291 /nfs/dbraw/zinc/90/12/91/563901291.db2.gz NYNJYLVSILSMGG-UHFFFAOYSA-N 0 0 320.735 4.369 50 30 DIEARN C[C@@H]1CCc2sc(C(=O)O[C@H]3CCCC[C@@H]3C#N)cc2C1 ZINC000170622825 563908839 /nfs/dbraw/zinc/90/88/39/563908839.db2.gz CIPPCXGHUUEFDM-BZPMIXESSA-N 0 0 303.427 4.112 50 30 DIEARN CCCCc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)s1 ZINC000013496234 563909774 /nfs/dbraw/zinc/90/97/74/563909774.db2.gz BQFOFECRZIVUKU-VBKFSLOCSA-N 0 0 311.406 4.435 50 30 DIEARN Cc1cc(Sc2ccncc2)n2c3ccccc3nc2c1C#N ZINC000089598895 563910782 /nfs/dbraw/zinc/91/07/82/563910782.db2.gz VWZCWGHKRJRTLL-UHFFFAOYSA-N 0 0 316.389 4.214 50 30 DIEARN Cc1nc(C)c(C#N)c(SCCCc2ccc(Cl)cc2)n1 ZINC000170636505 563913748 /nfs/dbraw/zinc/91/37/48/563913748.db2.gz VXZVVZASLDHYNL-UHFFFAOYSA-N 0 0 317.845 4.343 50 30 DIEARN Cc1c(N=Cc2cc([N+](=O)[O-])ccc2Cl)cccc1[N+](=O)[O-] ZINC000252461220 563915053 /nfs/dbraw/zinc/91/50/53/563915053.db2.gz LKMZHVOLGXXPSQ-UHFFFAOYSA-N 0 0 319.704 4.215 50 30 DIEARN COC(=O)c1ccc(N=Cc2ccc(Br)s2)cc1 ZINC000252460344 563915111 /nfs/dbraw/zinc/91/51/11/563915111.db2.gz DRSUNSHKLNSQDD-UHFFFAOYSA-N 0 0 324.199 4.048 50 30 DIEARN O=C(Nc1ccccc1)c1ccccc1N=Cc1ccccc1O ZINC000252461126 563915148 /nfs/dbraw/zinc/91/51/48/563915148.db2.gz KTWPDEOKBSIPDI-UHFFFAOYSA-N 0 0 316.360 4.395 50 30 DIEARN CCOc1ccc(N=Cc2ccc(N(CC)CC)cc2O)cc1 ZINC000252461293 563915158 /nfs/dbraw/zinc/91/51/58/563915158.db2.gz LWPHQRJGMVASMM-UHFFFAOYSA-N 0 0 312.413 4.388 50 30 DIEARN Cc1ccc([N+](=O)[O-])cc1N=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000252461735 563915311 /nfs/dbraw/zinc/91/53/11/563915311.db2.gz NPLYSHHFLIZSIA-UHFFFAOYSA-N 0 0 319.704 4.215 50 30 DIEARN CCN(CC)c1ccc(C=Nc2ccc(C)c(F)c2)c(O)c1 ZINC000252461909 563915326 /nfs/dbraw/zinc/91/53/26/563915326.db2.gz OCPVKLLLSYVJJJ-UHFFFAOYSA-N 0 0 300.377 4.437 50 30 DIEARN C=CCN(CC=C)c1cc(Oc2cc(C)ccc2Cl)ncn1 ZINC000037379087 563916755 /nfs/dbraw/zinc/91/67/55/563916755.db2.gz XBEPHMXGWJQOOP-UHFFFAOYSA-N 0 0 315.804 4.409 50 30 DIEARN CCCCCCC[C@H]1SC(=NN=Cc2cccs2)NC1=O ZINC000252601701 563917438 /nfs/dbraw/zinc/91/74/38/563917438.db2.gz FBPACMQMRSRUCU-CYBMUJFWSA-N 0 0 323.487 4.030 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1ccc(C)cc1)=Cc1ccco1 ZINC000252608612 563917576 /nfs/dbraw/zinc/91/75/76/563917576.db2.gz HLUKVKRUEGFWIW-UKQCQBALSA-N 0 0 324.409 4.073 50 30 DIEARN N#Cc1sc2nc3ccccc3n2c1N=Cc1ccccc1 ZINC000252617231 563917991 /nfs/dbraw/zinc/91/79/91/563917991.db2.gz KOYHATHCWCXBPJ-UHFFFAOYSA-N 0 0 302.362 4.171 50 30 DIEARN C=CCNC(=O)c1cc2sc(C)cc2n1Cc1ccccc1C ZINC000037526506 563918247 /nfs/dbraw/zinc/91/82/47/563918247.db2.gz FWDCWSFPQSYSBR-UHFFFAOYSA-N 0 0 324.449 4.284 50 30 DIEARN Cc1ccc(N=Cc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000252625459 563919294 /nfs/dbraw/zinc/91/92/94/563919294.db2.gz QKNJVHHXTCMGLP-UHFFFAOYSA-N 0 0 319.158 4.416 50 30 DIEARN N#CC(=NNc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 ZINC000252629703 563919548 /nfs/dbraw/zinc/91/95/48/563919548.db2.gz ULSXMDLEBCCDJE-UHFFFAOYSA-N 0 0 318.163 4.168 50 30 DIEARN CC(C)N(C(=O)c1cccc(C#N)c1)c1cnc2ccccc2c1 ZINC000253425160 563925116 /nfs/dbraw/zinc/92/51/16/563925116.db2.gz BDNDRCBZQJVPCF-UHFFFAOYSA-N 0 0 315.376 4.162 50 30 DIEARN Cc1cc(Oc2ccc(C#N)cc2)nc(NCc2ccccc2)n1 ZINC000002310279 563925835 /nfs/dbraw/zinc/92/58/35/563925835.db2.gz CJXJOWCLQIWLSJ-UHFFFAOYSA-N 0 0 316.364 4.061 50 30 DIEARN CC[C@@H](c1nnc(Sc2ncccc2C#N)o1)c1ccccc1 ZINC000301531206 563926023 /nfs/dbraw/zinc/92/60/23/563926023.db2.gz LBZVGPJGIKQLHE-CQSZACIVSA-N 0 0 322.393 4.029 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC/C2=N/O ZINC000253499110 563926487 /nfs/dbraw/zinc/92/64/87/563926487.db2.gz CWINRPKWTQFSKW-RZAAFABNSA-N 0 0 305.462 4.220 50 30 biogenic DIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(F)cc3)sc2C1 ZINC000000142834 563926549 /nfs/dbraw/zinc/92/65/49/563926549.db2.gz RIGGRQYIZBMZCO-SNVBAGLBSA-N 0 0 314.385 4.136 50 30 DIEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)cc1C ZINC000012032514 563928489 /nfs/dbraw/zinc/92/84/89/563928489.db2.gz ZRLLKNNUGHCVFY-WJDWOHSUSA-N 0 0 308.406 4.195 50 30 DIEARN CC(C)Cc1ccc(C#N)c(SCC(=O)c2ccccc2)n1 ZINC000012382383 563928657 /nfs/dbraw/zinc/92/86/57/563928657.db2.gz PTMNAZFLVUXUHZ-UHFFFAOYSA-N 0 0 310.422 4.127 50 30 DIEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O ZINC000012859623 563928959 /nfs/dbraw/zinc/92/89/59/563928959.db2.gz KJUVPEPUWIPURF-GRSHGNNSSA-N 0 0 322.360 4.266 50 30 biogenic DIEARN N#Cc1ccccc1-c1ccc(CSc2nncs2)cc1 ZINC000012814336 563929002 /nfs/dbraw/zinc/92/90/02/563929002.db2.gz JRQJCZTUJZZXKU-UHFFFAOYSA-N 0 0 309.419 4.369 50 30 DIEARN N#Cc1c(NC(=O)CCCc2ccccc2)sc2c1CCC2 ZINC000013327538 563929486 /nfs/dbraw/zinc/92/94/86/563929486.db2.gz DUJKOXYTONKTGU-UHFFFAOYSA-N 0 0 310.422 4.070 50 30 DIEARN N#Cc1cccc(C(=O)CCc2cccc(Br)c2)c1 ZINC000002516700 563930022 /nfs/dbraw/zinc/93/00/22/563930022.db2.gz AVSZFPRSDYJABE-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN N#Cc1ccccc1C(=O)CCc1cccc(Br)c1 ZINC000002516699 563930085 /nfs/dbraw/zinc/93/00/85/563930085.db2.gz JYDAIUSXIVCARN-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN CC(C)(CCC#N)CNc1cccc(NC(=O)c2ccoc2)c1 ZINC000095428901 563931535 /nfs/dbraw/zinc/93/15/35/563931535.db2.gz NNYITOKXBOJRHB-UHFFFAOYSA-N 0 0 311.385 4.274 50 30 DIEARN N#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCCS2 ZINC000096319428 563936309 /nfs/dbraw/zinc/93/63/09/563936309.db2.gz KSEHKMXIUHFUHI-UHFFFAOYSA-N 0 0 321.449 4.259 50 30 DIEARN CCc1c(C)sc(NC(=O)c2cccc(Cl)c2)c1C#N ZINC000002741938 563940517 /nfs/dbraw/zinc/94/05/17/563940517.db2.gz QUABQASZBSNTPC-UHFFFAOYSA-N 0 0 304.802 4.396 50 30 DIEARN C=CCNC(=O)c1c2ccccc2nc(-c2ccccc2)c1CC ZINC000003040591 563941846 /nfs/dbraw/zinc/94/18/46/563941846.db2.gz JTSXUQSWLMPQAY-UHFFFAOYSA-N 0 0 316.404 4.380 50 30 DIEARN COc1ccccc1-c1nc(-c2ccccc2)nc(Cl)c1C#N ZINC000003104904 563942062 /nfs/dbraw/zinc/94/20/62/563942062.db2.gz JBFHCYGQIHORFR-UHFFFAOYSA-N 0 0 321.767 4.344 50 30 DIEARN N#Cc1ccc(C(=O)N2CCCC[C@H](c3ccc(F)cc3)C2)cc1 ZINC000217493918 563943761 /nfs/dbraw/zinc/94/37/61/563943761.db2.gz MCCWZUAUQIZOSB-SFHVURJKSA-N 0 0 322.383 4.107 50 30 DIEARN CCCCCC(=O)Nc1ccc(-c2csc(CC#N)n2)cc1 ZINC000003433804 563943959 /nfs/dbraw/zinc/94/39/59/563943959.db2.gz IZRGTHUXZTZVSG-UHFFFAOYSA-N 0 0 313.426 4.395 50 30 DIEARN Fc1ccc(-c2csc(N=NCc3cccs3)n2)cc1 ZINC000254853108 563944117 /nfs/dbraw/zinc/94/41/17/563944117.db2.gz FFVYHNCRUKVSEY-UHFFFAOYSA-N 0 0 303.387 4.457 50 30 DIEARN CSc1nc(NC2CCCCC2)c(C#N)c(-c2ccccc2)n1 ZINC000007995255 563946105 /nfs/dbraw/zinc/94/61/05/563946105.db2.gz YLGFFDAWYDMFTN-UHFFFAOYSA-N 0 0 324.453 4.482 50 30 DIEARN CC(C)c1ccc(CN(C(=O)c2ccc(C#N)cc2)C2CC2)cc1 ZINC000008357363 563948034 /nfs/dbraw/zinc/94/80/34/563948034.db2.gz VFGTYMGPRBGWPP-UHFFFAOYSA-N 0 0 318.420 4.486 50 30 DIEARN N#Cc1ccccc1Oc1nc(-c2cccnc2)nc2ccccc21 ZINC000008748200 563950371 /nfs/dbraw/zinc/95/03/71/563950371.db2.gz XAVYYVLYUJMFRJ-UHFFFAOYSA-N 0 0 324.343 4.356 50 30 DIEARN O=C1CC2(CCCCC2)CC(=O)C1=CNc1cc(F)ccc1F ZINC000009532892 563956700 /nfs/dbraw/zinc/95/67/00/563956700.db2.gz OKUOKOBPYUVANY-UHFFFAOYSA-N 0 0 319.351 4.143 50 30 DIEARN CC(C)c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000009553564 563956893 /nfs/dbraw/zinc/95/68/93/563956893.db2.gz NLDLPDKRXDLTEU-RCCKNPSSSA-N 0 0 308.425 4.397 50 30 DIEARN C[C@@H](CC(=O)[C@H](C#N)c1nc2ccccc2o1)c1ccccc1F ZINC000071862770 563959457 /nfs/dbraw/zinc/95/94/57/563959457.db2.gz WTXYLNXXCVYMOY-JSGCOSHPSA-N 0 0 322.339 4.337 50 30 DIEARN Cc1ccccc1/N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1 ZINC000006925035 568418875 /nfs/dbraw/zinc/41/88/75/568418875.db2.gz AGCQAQMTHUKODL-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN CC(C)=CC(=O)C[C@](O)(c1ccccc1)C(Cl)(Cl)Cl ZINC000002901795 1038762316 /nfs/dbraw/zinc/76/23/16/1038762316.db2.gz PALLPYGJXLGSPC-ZDUSSCGKSA-N 0 0 321.631 4.170 50 30 DIEARN O=C(C=CNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000000474913 1039951717 /nfs/dbraw/zinc/95/17/17/1039951717.db2.gz DYDZPFBMAHHXBA-BQYQJAHWSA-N 0 0 320.707 4.196 50 30 DIEARN Cc1cc(N2C[C@H](C)C[C@H](C)C2)n2c3ccccc3nc2c1C#N ZINC000017953181 1041156029 /nfs/dbraw/zinc/15/60/29/1041156029.db2.gz KAAGQXWQHHUCBP-OKILXGFUSA-N 0 0 318.424 4.150 50 30 DIEARN N#Cc1cccc(/C=C2\CC/C(=C\c3cccc(C#N)c3)C2=O)c1 ZINC000014175618 1041568534 /nfs/dbraw/zinc/56/85/34/1041568534.db2.gz ISDWGSJXSGXWTI-AYKLPDECSA-N 0 0 310.356 4.260 50 30 DIEARN COc1ccc(/C=C2\C(=O)c3c(c(C)ccc3O)[C@@H]2C)cc1OC ZINC000014182673 1041569586 /nfs/dbraw/zinc/56/95/86/1041569586.db2.gz PWWRMMAYULNHBG-OJLMPMFISA-N 0 0 324.376 4.101 50 30 DIEARN Cc1ccc(C=CC(=O)[C@H](C#N)c2nc3ccccc3s2)o1 ZINC000047365271 1041825498 /nfs/dbraw/zinc/82/54/98/1041825498.db2.gz AOSNPVWQINEMSI-XEHSLEBBSA-N 0 0 308.362 4.087 50 30 DIEARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccsc1 ZINC000254867302 1042481699 /nfs/dbraw/zinc/48/16/99/1042481699.db2.gz DYWZYMORMOOCFJ-UHFFFAOYSA-N 0 0 315.276 4.121 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]34C)[C@H]1CC/C2=N\O ZINC000257355828 1042497000 /nfs/dbraw/zinc/49/70/00/1042497000.db2.gz CWINRPKWTQFSKW-FMHCKOJRSA-N 0 0 305.462 4.220 50 30 DIEARN N#CCC1(Cn2nc(-c3ccccc3)nc2-c2ccccc2)CC1 ZINC000596265780 1044262625 /nfs/dbraw/zinc/26/26/25/1044262625.db2.gz MDWSHJRXZZYJDZ-UHFFFAOYSA-N 0 0 314.392 4.306 50 30 DIEARN COC(=O)c1sc(SC)c(C#N)c1-c1ccc(C)cc1 ZINC000000124817 1044332690 /nfs/dbraw/zinc/33/26/90/1044332690.db2.gz KAOONHICLBIGFC-UHFFFAOYSA-N 0 0 303.408 4.104 50 30 DIEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2sccc2C)c1C ZINC000008321397 1044724825 /nfs/dbraw/zinc/72/48/25/1044724825.db2.gz GXUCOCHKPLVHGV-VOTSOKGWSA-N 0 0 317.410 4.074 50 30 DIEARN CC(C)Oc1cccc(/C=C\C(=O)c2ccnc(Cl)c2)c1 ZINC000222211670 1044762700 /nfs/dbraw/zinc/76/27/00/1044762700.db2.gz QTUQGNFCJAANMR-SREVYHEPSA-N 0 0 301.773 4.418 50 30 DIEARN COc1ccc(/C=N/Sc2nc3ccccc3s2)cc1 ZINC000075286865 1045162377 /nfs/dbraw/zinc/16/23/77/1045162377.db2.gz AAHPEOZSGCIZQY-MHWRWJLKSA-N 0 0 300.408 4.431 50 30 DIEARN Cc1cccnc1/C=C/C(=O)c1cccc(Br)c1 ZINC000096006577 1046807759 /nfs/dbraw/zinc/80/77/59/1046807759.db2.gz HPCUDUYZPYQJEE-BQYQJAHWSA-N 0 0 302.171 4.049 50 30 DIEARN Cc1ccc(/C=C\C(=O)c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000096861754 1046962269 /nfs/dbraw/zinc/96/22/69/1046962269.db2.gz CNUTUWVQCIDNKS-HJWRWDBZSA-N 0 0 324.361 4.409 50 30 DIEARN CC(=O)Nc1ccc(/C=C2\C(=O)c3c(c(C)ccc3O)[C@H]2C)cc1 ZINC000096939842 1046999268 /nfs/dbraw/zinc/99/92/68/1046999268.db2.gz ITBGHKAEYOVTOW-KPENOIPVSA-N 0 0 321.376 4.042 50 30 DIEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc2ccccc2s1 ZINC000252512527 1047012034 /nfs/dbraw/zinc/01/20/34/1047012034.db2.gz RVUWYJDSCGQYAE-UQIMTBAFSA-N 0 0 324.365 4.316 50 30 DIEARN C#CCOc1ccc(/C=C\c2nc3ccccc3o2)cc1OCC ZINC000097993377 1047115294 /nfs/dbraw/zinc/11/52/94/1047115294.db2.gz PMGPVZTXSHRTMH-BENRWUELSA-N 0 0 319.360 4.409 50 30 DIEARN Cc1cc(C)c2c(c1)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)CC2 ZINC000097993123 1047115529 /nfs/dbraw/zinc/11/55/29/1047115529.db2.gz JJJJVZNLJWBHKS-GDNBJRDFSA-N 0 0 307.349 4.424 50 30 DIEARN N#Cc1cccc(/C=C(/Cl)c2nc(-c3ccsc3)no2)c1 ZINC000098003010 1047116482 /nfs/dbraw/zinc/11/64/82/1047116482.db2.gz FYBWVAWMNNZPKI-NTUHNPAUSA-N 0 0 313.769 4.407 50 30 DIEARN S=C1N=C(c2ccccc2)CN1N=Cc1c[nH]c2ccccc12 ZINC000254701919 1047232468 /nfs/dbraw/zinc/23/24/68/1047232468.db2.gz JYMMOWYDHFAIEV-UHFFFAOYSA-N 0 0 318.405 4.202 50 30 DIEARN COc1cc(C(=O)/C=C\c2ccc(C(F)(F)F)cc2)ccc1O ZINC000033474372 1047557359 /nfs/dbraw/zinc/55/73/59/1047557359.db2.gz CCXWVJMCZMIFKJ-YWEYNIOJSA-N 0 0 322.282 4.316 50 30 DIEARN O=C(/C=C/c1ccccc1)c1cc(Br)ccc1F ZINC000083205249 1048718499 /nfs/dbraw/zinc/71/84/99/1048718499.db2.gz AHWDVKPLROKWIT-RMKNXTFCSA-N 0 0 305.146 4.484 50 30 DIEARN C[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(F)(F)F)c1ccc(C#N)cc1 ZINC000071186472 1049550508 /nfs/dbraw/zinc/55/05/08/1049550508.db2.gz OFWJJZULRPBCAP-CQDKDKBSSA-N 0 0 324.346 4.104 50 30 DIEARN C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1ccccc1C#N ZINC000826792135 1050377518 /nfs/dbraw/zinc/37/75/18/1050377518.db2.gz CBFQFTGJOZMWAJ-HNNXBMFYSA-N 0 0 306.409 4.044 50 30 DIEARN C=CCc1cc(C(=O)N(C)[C@@H](CC)c2ccccn2)ccc1OC ZINC000952961374 1051121099 /nfs/dbraw/zinc/12/10/99/1051121099.db2.gz OFHIBAOYKXSYMU-SFHVURJKSA-N 0 0 324.424 4.042 50 30 DIEARN C#CCCC1(CCC(=O)N2CC3(CCCC3)c3ccccc32)N=N1 ZINC000952882984 1051121288 /nfs/dbraw/zinc/12/12/88/1051121288.db2.gz ZVAGQWIDTKWJIO-UHFFFAOYSA-N 0 0 321.424 4.201 50 30 DIEARN C=CCN(Cc1ccc(C)s1)C(=O)c1c(C)cccc1F ZINC000952960931 1051122028 /nfs/dbraw/zinc/12/20/28/1051122028.db2.gz MTKZDCIOOFCLEP-UHFFFAOYSA-N 0 0 303.402 4.332 50 30 DIEARN C=CCO/N=C(\CCC)C1=C(N2CCCC2)CC(C)(C)CC1=O ZINC000005296945 1051296081 /nfs/dbraw/zinc/29/60/81/1051296081.db2.gz UOUVGGUXPHAKPS-HMMYKYKNSA-N 0 0 318.461 4.084 50 30 DIEARN COc1ccc2cc(C(=O)/C=C\c3ccc(O)cc3)ccc2c1 ZINC000033477465 1052781157 /nfs/dbraw/zinc/78/11/57/1052781157.db2.gz ASVJEACQHKKBKJ-WCIBSUBMSA-N 0 0 304.345 4.450 50 30 DIEARN Cc1ccc(C)c(NC(=S)NN=C[C@@H](C)c2ccccc2)c1 ZINC000263631941 1053259344 /nfs/dbraw/zinc/25/93/44/1053259344.db2.gz FERQEQHJYIKJII-OAHLLOKOSA-N 0 0 311.454 4.379 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NO)CC[C@]34C)[C@H]1CC[C@@H]2O ZINC000253531628 1056327317 /nfs/dbraw/zinc/32/73/17/1056327317.db2.gz VHLNMRCAXRWHOK-NPYTYYGGSA-N 0 0 305.462 4.220 50 30 DIEARN N#Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 ZINC000000613256 1056447160 /nfs/dbraw/zinc/44/71/60/1056447160.db2.gz FCBOULPAIOIMPQ-UHFFFAOYSA-N 0 0 311.182 4.324 50 30 DIEARN Cc1cn2c(/C=C3\Cc4ccc(C)cc4C3=O)c(C)nc2s1 ZINC000606442530 1057613118 /nfs/dbraw/zinc/61/31/18/1057613118.db2.gz XOTLZKFQDRRVIT-RIYZIHGNSA-N 0 0 308.406 4.143 50 30 DIEARN CC(C)Sc1cccc(Cl)c1/C=C\C(=O)c1cnn(C)c1 ZINC000606445085 1057613604 /nfs/dbraw/zinc/61/36/04/1057613604.db2.gz QYTUORJMTCLRMW-FPLPWBNLSA-N 0 0 320.845 4.470 50 30 DIEARN C=CCN(Cc1ccsc1)C(=O)c1cc(-c2ccccc2)no1 ZINC001506421346 1063510419 /nfs/dbraw/zinc/51/04/19/1063510419.db2.gz OUXYENHMDOLSJJ-UHFFFAOYSA-N 0 0 324.405 4.232 50 30 DIEARN FC1(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C1(F)F ZINC000095707851 185383300 /nfs/dbraw/zinc/38/33/00/185383300.db2.gz KGZKBHYAEBRMAR-UHFFFAOYSA-N 0 0 316.497 4.081 50 30 DIEARN N#Cc1ccc(NC(=O)/C=C\c2cccc(C(F)(F)F)c2)cc1 ZINC000096619756 185384503 /nfs/dbraw/zinc/38/45/03/185384503.db2.gz INAHZUGWSLBMDP-TWGQIWQCSA-N 0 0 316.282 4.229 50 30 DIEARN COc1ccccc1/C=C\C(=O)c1cccc(Br)c1 ZINC000096766189 185386715 /nfs/dbraw/zinc/38/67/15/185386715.db2.gz GOAXJQWCGFTDCT-KTKRTIGZSA-N 0 0 317.182 4.354 50 30 DIEARN O=C(/C=C\c1ccsc1)c1ccc(N2CCCC2)c(F)c1 ZINC000096765775 185386735 /nfs/dbraw/zinc/38/67/35/185386735.db2.gz HOIXPWMUUBXAOZ-UTCJRWHESA-N 0 0 301.386 4.384 50 30 DIEARN Cc1nn(CC(C)C)c(Cl)c1/C=C1/Cc2ccccc2C1=O ZINC000096766645 185386972 /nfs/dbraw/zinc/38/69/72/185386972.db2.gz WITRABOEGVDSQB-ZROIWOOFSA-N 0 0 314.816 4.323 50 30 DIEARN COc1ccc2c(c1)CC/C(=C\c1cc(C)c(O)c(C)c1)C2=O ZINC000096792356 185388435 /nfs/dbraw/zinc/38/84/35/185388435.db2.gz BPTWIICCXJRSBK-MHWRWJLKSA-N 0 0 308.377 4.230 50 30 DIEARN O=C(/C=C\c1cccc(O)c1)c1ccc(N2CCCCC2)cc1 ZINC000096792634 185388560 /nfs/dbraw/zinc/38/85/60/185388560.db2.gz ZEOIXOVEVLXPJV-GHXNOFRVSA-N 0 0 307.393 4.279 50 30 DIEARN N#Cc1ccc2cc(Br)c(Br)cc2c1 ZINC000090225723 185287721 /nfs/dbraw/zinc/28/77/21/185287721.db2.gz AXIPOXSIDGLBTH-UHFFFAOYSA-N 0 0 310.976 4.236 50 30 DIEARN C#Cc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1 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/nfs/dbraw/zinc/17/77/24/181177724.db2.gz RTACIKLLPGEFSW-UDWIEESQSA-N 0 0 306.344 4.037 50 30 DIEARN O=C(/C=C/c1ccc(Br)cc1F)c1ccc(O)cc1 ZINC000005128141 181207107 /nfs/dbraw/zinc/20/71/07/181207107.db2.gz GPUQUQPXBYDBCE-XBXARRHUSA-N 0 0 321.145 4.190 50 30 DIEARN CC(=O)Nc1ccc(/C=C/C(=O)c2cc3ccccc3o2)cc1 ZINC000005129475 181207296 /nfs/dbraw/zinc/20/72/96/181207296.db2.gz SFTDZCBSWPOSEF-DHZHZOJOSA-N 0 0 305.333 4.287 50 30 DIEARN CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000005167143 181212336 /nfs/dbraw/zinc/21/23/36/181212336.db2.gz JGMOKGBVKVMRFX-LEKSSAKUSA-N 0 0 312.453 4.500 50 30 biogenic DIEARN COc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O ZINC000005195077 181215854 /nfs/dbraw/zinc/21/58/54/181215854.db2.gz GTZGZDWLOYUMLU-NVNXTCNLSA-N 0 0 304.704 4.104 50 30 DIEARN CCOc1cccc(/C=N/c2ccc(Br)cc2)c1O ZINC000005273503 181224790 /nfs/dbraw/zinc/22/47/90/181224790.db2.gz PTCGFLQEOFLCDW-LICLKQGHSA-N 0 0 320.186 4.304 50 30 DIEARN CCCNc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005248939 181221006 /nfs/dbraw/zinc/22/10/06/181221006.db2.gz HKDIRTWJIORZHN-UHFFFAOYSA-N 0 0 304.397 4.060 50 30 DIEARN CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccoc1C ZINC000005364895 181235115 /nfs/dbraw/zinc/23/51/15/181235115.db2.gz BBDLVYVYZHHNHA-UHFFFAOYSA-N 0 0 324.409 4.030 50 30 DIEARN Cc1noc(C)c1COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000005406642 181240201 /nfs/dbraw/zinc/24/02/01/181240201.db2.gz GMEQJZAPBXEAHS-UHFFFAOYSA-N 0 0 304.349 4.409 50 30 DIEARN Cc1ccc(F)c(/N=C/c2cc(Br)ccc2O)c1 ZINC000005288300 181226259 /nfs/dbraw/zinc/22/62/59/181226259.db2.gz KWUOPWOHBOTHHX-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN Cc1cc2n(c(=O)c1C#N)CC(c1ccc(-c3ccccc3)cc1)=C2 ZINC000005306336 181228516 /nfs/dbraw/zinc/22/85/16/181228516.db2.gz ZCAITPOVXRNRQM-UHFFFAOYSA-N 0 0 324.383 4.250 50 30 DIEARN CC(=O)C(=NNc1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000005480807 181248497 /nfs/dbraw/zinc/24/84/97/181248497.db2.gz PTBGJPRMSPSZHR-UHFFFAOYSA-N 0 0 322.195 4.229 50 30 DIEARN COc1ccc(/C(=N\O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005526809 181253804 /nfs/dbraw/zinc/25/38/04/181253804.db2.gz NLXXWGSPQSMEKT-IMODLIGDSA-N 0 0 301.773 4.331 50 30 DIEARN Nc1cc(Cl)ccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000005666826 181269246 /nfs/dbraw/zinc/26/92/46/181269246.db2.gz FYWOMGDKFLXMPU-ZDUSSCGKSA-N 0 0 312.800 4.365 50 30 DIEARN COc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1 ZINC000005720986 181276578 /nfs/dbraw/zinc/27/65/78/181276578.db2.gz GCUWMEGCCDMHMT-UHFFFAOYSA-N 0 0 318.332 4.079 50 30 DIEARN CC(=CC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 ZINC000005816494 181286426 /nfs/dbraw/zinc/28/64/26/181286426.db2.gz ZNXROZQHWFLWFY-DHZHZOJOSA-N 0 0 315.756 4.267 50 30 DIEARN CC(C)[C@](C)(C#N)NC(=O)CSc1ccc(C(C)(C)C)cc1 ZINC000005999464 181304679 /nfs/dbraw/zinc/30/46/79/181304679.db2.gz WOSUNJWUSOOUTO-SFHVURJKSA-N 0 0 318.486 4.131 50 30 DIEARN N#Cc1ccc(CSC2=Nc3ccccc3[C@H]3CC=NN23)cc1 ZINC000006085739 181311673 /nfs/dbraw/zinc/31/16/73/181311673.db2.gz TXFHROWNKVRUGO-QGZVFWFLSA-N 0 0 318.405 4.225 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000006288805 181326391 /nfs/dbraw/zinc/32/63/91/181326391.db2.gz CWFILLRKQAPGEW-UHFFFAOYSA-N 0 0 324.689 4.483 50 30 DIEARN C[C@H](Sc1ccccc1Cl)C(=O)Nc1cccc(C#N)c1 ZINC000006351835 181333751 /nfs/dbraw/zinc/33/37/51/181333751.db2.gz VDEOKXSLFYFVCM-NSHDSACASA-N 0 0 316.813 4.331 50 30 DIEARN COc1cc(C(=O)/C=C/c2ccc(SC)cc2)ccc1O ZINC000006433157 181340558 /nfs/dbraw/zinc/34/05/58/181340558.db2.gz HBVFEUITBMUPDO-WEVVVXLNSA-N 0 0 300.379 4.019 50 30 DIEARN Cc1nc2scc(-c3ccccc3)c2c(N(C)CCC#N)n1 ZINC000006509602 181348161 /nfs/dbraw/zinc/34/81/61/181348161.db2.gz QKFYHLPKMBLZGH-UHFFFAOYSA-N 0 0 308.410 4.017 50 30 DIEARN CC[C@@H](C)c1ccc(NC(=O)COc2ccccc2C#N)cc1 ZINC000006618845 181361578 /nfs/dbraw/zinc/36/15/78/181361578.db2.gz DCWAJSRJVMVXBH-CQSZACIVSA-N 0 0 308.381 4.089 50 30 DIEARN CC1(C)CCC[C@@](C)(C#CC#C[C@]2(C)CCCC(C)(C)O2)O1 ZINC000006668018 181368038 /nfs/dbraw/zinc/36/80/38/181368038.db2.gz OQAXGYNJUKJKMY-WOJBJXKFSA-N 0 0 302.458 4.469 50 30 DIEARN C=CCNc1cc(-c2ccccc2)nc2nc3ccccc3n21 ZINC000006747166 181381675 /nfs/dbraw/zinc/38/16/75/181381675.db2.gz HUTULEWCZJBAKM-UHFFFAOYSA-N 0 0 300.365 4.147 50 30 DIEARN CC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2[C@@H]1c1ccccc1 ZINC000006782697 181387819 /nfs/dbraw/zinc/38/78/19/181387819.db2.gz JFDMJILXRCTUOJ-GOSISDBHSA-N 0 0 315.372 4.419 50 30 DIEARN CC(C)(C)OC(=O)n1c(Br)cc2ccc(C#N)cc21 ZINC000261494466 203074108 /nfs/dbraw/zinc/07/41/08/203074108.db2.gz YGUUEZPJPQLXQT-UHFFFAOYSA-N 0 0 321.174 4.059 50 30 DIEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCCCCC1 ZINC000096346540 193615178 /nfs/dbraw/zinc/61/51/78/193615178.db2.gz SOBAOASHHCBPLX-JKSUJKDBSA-N 0 0 307.397 4.198 50 30 DIEARN N#CCSc1ncc(-c2ccc(F)cc2)n1Cc1ccccc1 ZINC000008136376 181529806 /nfs/dbraw/zinc/52/98/06/181529806.db2.gz VMGWIVUIBBRSLA-UHFFFAOYSA-N 0 0 323.396 4.353 50 30 DIEARN N#Cc1ccccc1Oc1nc(C(F)(F)F)nc2ccccc21 ZINC000008392669 181553818 /nfs/dbraw/zinc/55/38/18/181553818.db2.gz HXXHBYMCMSWVDC-UHFFFAOYSA-N 0 0 315.254 4.313 50 30 DIEARN C[C@@H](NC(=O)c1ccc(C#N)cc1)c1cccc(C(F)(F)F)c1 ZINC000008768187 181584614 /nfs/dbraw/zinc/58/46/14/181584614.db2.gz AVRINIAVKGCRBC-LLVKDONJSA-N 0 0 318.298 4.068 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1ccc(C)cc1)=Cc1ccco1 ZINC000009329814 181614999 /nfs/dbraw/zinc/61/49/99/181614999.db2.gz HLUKVKRUEGFWIW-HWVXOFFASA-N 0 0 324.409 4.073 50 30 DIEARN COc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 ZINC000013135329 181832268 /nfs/dbraw/zinc/83/22/68/181832268.db2.gz HGPARDGIYRBIFH-VOTSOKGWSA-N 0 0 323.211 4.415 50 30 DIEARN Cc1cc(N=NC=CCc2ccc([N+](=O)[O-])o2)c2ccccc2n1 ZINC000013207093 181837524 /nfs/dbraw/zinc/83/75/24/181837524.db2.gz VLECUGDWUUPILN-NBGMOQMUSA-N 0 0 322.324 4.156 50 30 DIEARN C=C1SC(Nc2ccc(C(=O)OCC)cc2)=NC1(CC)CC ZINC000013464848 181853022 /nfs/dbraw/zinc/85/30/22/181853022.db2.gz OSCVJZMDHTXXFP-UHFFFAOYSA-N 0 0 318.442 4.260 50 30 DIEARN COc1ccc([C@H]2CC(=O)C=C(NC3CCCCCC3)C2)cc1 ZINC000013897269 181908817 /nfs/dbraw/zinc/90/88/17/181908817.db2.gz WEUWWJMFGXKNDM-MRXNPFEDSA-N 0 0 313.441 4.338 50 30 DIEARN N#Cc1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000014637148 181963289 /nfs/dbraw/zinc/96/32/89/181963289.db2.gz DSDJZAFZSSFWKM-UHFFFAOYSA-N 0 0 308.215 4.278 50 30 DIEARN COc1cccc(/C=C2\CSc3c(F)cccc3C2=O)c1 ZINC000015662157 182010258 /nfs/dbraw/zinc/01/02/58/182010258.db2.gz GENCDFHCOPLBQB-XYOKQWHBSA-N 0 0 300.354 4.206 50 30 DIEARN [N-]=[N+]=Nc1ccc(S(=O)(=O)c2cccc(N=[N+]=[N-])c2)cc1 ZINC000016102154 182034258 /nfs/dbraw/zinc/03/42/58/182034258.db2.gz SAHPFDXYNBAFCE-UHFFFAOYSA-N 0 0 300.303 4.403 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(C)c(Cl)c2)cc1 ZINC000016312813 182039427 /nfs/dbraw/zinc/03/94/27/182039427.db2.gz JOOYFBUUWARJDE-MDZDMXLPSA-N 0 0 301.773 4.466 50 30 DIEARN C=CCN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S ZINC000016790534 182060492 /nfs/dbraw/zinc/06/04/92/182060492.db2.gz GZQYAHZZBPVTSF-KAMYIIQDSA-N 0 0 317.479 4.371 50 30 DIEARN COc1ccc(Nc2oc(/C=C/c3ccccc3)nc2C#N)cc1 ZINC000016807460 182061178 /nfs/dbraw/zinc/06/11/78/182061178.db2.gz RIHDLVGKOKMILY-KPKJPENVSA-N 0 0 317.348 4.469 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2NCc1ccc(C)cc1 ZINC000016841769 182061840 /nfs/dbraw/zinc/06/18/40/182061840.db2.gz UDRNMACMJJVJAC-UHFFFAOYSA-N 0 0 303.365 4.036 50 30 DIEARN C/C(=N/NS(=O)(=O)c1ccc(C(C)C)cc1)C1CCCCC1 ZINC000017056273 182073367 /nfs/dbraw/zinc/07/33/67/182073367.db2.gz IADVYWYHYPELIP-JXAWBTAJSA-N 0 0 322.474 4.045 50 30 DIEARN O=C(C(=NNc1ccccc1)c1ccccc1)c1ccccc1 ZINC000017314476 182082901 /nfs/dbraw/zinc/08/29/01/182082901.db2.gz FUDFOMIUCNYRPS-ZBJSNUHESA-N 0 0 300.361 4.386 50 30 DIEARN Oc1cc(Cl)ccc1/N=C/c1ccc(N2CCCC2)cc1 ZINC000018143759 182094751 /nfs/dbraw/zinc/09/47/51/182094751.db2.gz WQINTCUWISYSQC-XDHOZWIPSA-N 0 0 300.789 4.396 50 30 DIEARN C=CCn1c(=S)[nH]nc1C(c1ccccc1)c1ccccc1 ZINC000018324744 182101563 /nfs/dbraw/zinc/10/15/63/182101563.db2.gz UWBVCUCIZDIEFF-UHFFFAOYSA-N 0 0 307.422 4.307 50 30 DIEARN CCCCCNc1nc(CCC)c2c(c1C#N)CC(C)(C)OC2 ZINC000019708486 182137562 /nfs/dbraw/zinc/13/75/62/182137562.db2.gz AQNSPOAETHBCGX-UHFFFAOYSA-N 0 0 315.461 4.359 50 30 DIEARN N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCC2 ZINC000019594824 182133260 /nfs/dbraw/zinc/13/32/60/182133260.db2.gz ZIVXHUFYIATKSH-UHFFFAOYSA-N 0 0 318.207 4.388 50 30 DIEARN CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1 ZINC000019608502 182133653 /nfs/dbraw/zinc/13/36/53/182133653.db2.gz RNHNDSRYJYNJPQ-UHFFFAOYSA-N 0 0 311.454 4.485 50 30 DIEARN CSc1nc(NC(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1 ZINC000019820502 182154348 /nfs/dbraw/zinc/15/43/48/182154348.db2.gz OPOUBIHKXAIMGT-UHFFFAOYSA-N 0 0 318.833 4.211 50 30 DIEARN Cc1ccc2[nH]c(SC=CC(=O)c3ccc(F)cc3)nc2c1 ZINC000019944756 182168733 /nfs/dbraw/zinc/16/87/33/182168733.db2.gz XGSKRLDYDQEMSI-CMDGGOBGSA-N 0 0 312.369 4.499 50 30 DIEARN N#Cc1ccccc1CNc1ccc(Br)cc1F ZINC000020045270 182182765 /nfs/dbraw/zinc/18/27/65/182182765.db2.gz UTFSKYKSJSDNPG-UHFFFAOYSA-N 0 0 305.150 4.072 50 30 DIEARN CC(C)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000020115295 182188278 /nfs/dbraw/zinc/18/82/78/182188278.db2.gz VPTROTDUOBVEPE-NMGXZBPKSA-N 0 0 317.432 4.447 50 30 DIEARN C#CCN(Cc1ccco1)Cc1nc(-c2ccccc2C)oc1C ZINC000020514222 182225620 /nfs/dbraw/zinc/22/56/20/182225620.db2.gz AFBKRUZTQYYLCB-UHFFFAOYSA-N 0 0 320.392 4.187 50 30 DIEARN Cc1noc2c1[C@H](c1ccccc1C)C1=C(CC(C)(C)CC1=O)N2 ZINC000021660292 182283443 /nfs/dbraw/zinc/28/34/43/182283443.db2.gz WTLCBDLJZROFCA-KRWDZBQOSA-N 0 0 322.408 4.492 50 30 DIEARN Cc1cc(C)c2c(-c3ccccc3)nc(SCCCC#N)n2n1 ZINC000021722535 182286992 /nfs/dbraw/zinc/28/69/92/182286992.db2.gz WQVAIHCZEMGHGR-UHFFFAOYSA-N 0 0 322.437 4.409 50 30 DIEARN N#Cc1ccccc1-c1ccc(COC(=O)c2ccco2)cc1 ZINC000022414600 182320835 /nfs/dbraw/zinc/32/08/35/182320835.db2.gz FMCYYBUGGSNPAB-UHFFFAOYSA-N 0 0 303.317 4.175 50 30 DIEARN COc1ccc(-c2nc(C#N)c(Sc3ccccc3)o2)cc1 ZINC000027663325 182486491 /nfs/dbraw/zinc/48/64/91/182486491.db2.gz FARAJNRTZLUETN-UHFFFAOYSA-N 0 0 308.362 4.373 50 30 DIEARN CC(C)c1ccc(-c2noc(CNc3ccc(C#N)cc3)n2)cc1 ZINC000032753237 182658872 /nfs/dbraw/zinc/65/88/72/182658872.db2.gz CPGZRPVDMTXOOT-UHFFFAOYSA-N 0 0 318.380 4.344 50 30 DIEARN CC(C)[C@H](NC(=O)CSCC#N)c1ccc(C(C)(C)C)cc1 ZINC000040088104 183032834 /nfs/dbraw/zinc/03/28/34/183032834.db2.gz NUTKMOOLHCUMRN-KRWDZBQOSA-N 0 0 318.486 4.054 50 30 DIEARN CC(C)=C[C@@H]1[C@H](C(=O)[C@@H](C#N)c2nc3ccccc3o2)C1(C)C ZINC000041541975 183201098 /nfs/dbraw/zinc/20/10/98/183201098.db2.gz AGINNEDFWGIGPB-XJKCOSOUSA-N 0 0 308.381 4.242 50 30 DIEARN N#Cc1ccc(Oc2ccc(C3SCCS3)cc2)nc1 ZINC000042817270 183311964 /nfs/dbraw/zinc/31/19/64/183311964.db2.gz IKMAUQVYOVOMHR-UHFFFAOYSA-N 0 0 300.408 4.224 50 30 DIEARN C/C(=N\NCOc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 ZINC000043761326 183385184 /nfs/dbraw/zinc/38/51/84/183385184.db2.gz XFCSBGYHRWASEL-FYJGNVAPSA-N 0 0 314.816 4.179 50 30 DIEARN CC(C)Oc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Cl ZINC000043770064 183385195 /nfs/dbraw/zinc/38/51/95/183385195.db2.gz QOBHRKCTLQSZSQ-UHFFFAOYSA-N 0 0 314.772 4.251 50 30 DIEARN C#Cc1cccc(NCC(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000044073505 183393549 /nfs/dbraw/zinc/39/35/49/183393549.db2.gz NHOKWISWMXGKGO-UHFFFAOYSA-N 0 0 319.191 4.025 50 30 DIEARN C[C@H](Nc1cccc(F)c1C#N)c1ccc(NC(=O)C2CC2)cc1 ZINC000045026801 183476437 /nfs/dbraw/zinc/47/64/37/183476437.db2.gz XINDCAXENJZVLV-LBPRGKRZSA-N 0 0 323.371 4.219 50 30 DIEARN Cc1[nH]c2ccccc2c1C1CCN(C[C@@H](C#N)CCC#N)CC1 ZINC000051473327 183827455 /nfs/dbraw/zinc/82/74/55/183827455.db2.gz JHAYMKZIEYXLID-MRXNPFEDSA-N 0 0 320.440 4.099 50 30 DIEARN N#C[C@H](Cc1cccs1)C(=O)Nc1cccc2ccccc21 ZINC000057523388 184040986 /nfs/dbraw/zinc/04/09/86/184040986.db2.gz MUXLDKADABDPBZ-AWEZNQCLSA-N 0 0 306.390 4.222 50 30 DIEARN C=C(Cl)CS[C@@H](C)c1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000058162164 184082859 /nfs/dbraw/zinc/08/28/59/184082859.db2.gz FDGWSOFWOUPKFC-VIFPVBQESA-N 0 0 314.863 4.148 50 30 DIEARN N#Cc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000058177778 184085104 /nfs/dbraw/zinc/08/51/04/184085104.db2.gz QRXCDMKHPQOCOG-UHFFFAOYSA-N 0 0 307.334 4.257 50 30 DIEARN C[C@@H](SCC(=O)Nc1sccc1C#N)c1ccccc1F ZINC000058277728 184098486 /nfs/dbraw/zinc/09/84/86/184098486.db2.gz LSBHBMQNRZTXMA-SNVBAGLBSA-N 0 0 320.414 4.192 50 30 DIEARN CCN(C(=O)CCc1cccs1)[C@H](C)c1ccc(C#N)cc1 ZINC000058712863 184126686 /nfs/dbraw/zinc/12/66/86/184126686.db2.gz BLKZHCQRLFMYMI-CQSZACIVSA-N 0 0 312.438 4.162 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C/c1ccsc1 ZINC000060062649 184144163 /nfs/dbraw/zinc/14/41/63/184144163.db2.gz FDSKXONNLAOGFK-CMDGGOBGSA-N 0 0 308.406 4.447 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2Nc1ccc(C)c(F)c1 ZINC000064438704 184296981 /nfs/dbraw/zinc/29/69/81/184296981.db2.gz KUQXIBSIZQEPJO-UHFFFAOYSA-N 0 0 307.328 4.306 50 30 DIEARN CCOc1ccc2ncc(C#N)c(Nc3cccc(F)c3)c2c1 ZINC000064438754 184297199 /nfs/dbraw/zinc/29/71/99/184297199.db2.gz COYSPUDFMCNGIU-UHFFFAOYSA-N 0 0 307.328 4.388 50 30 DIEARN Cc1[nH]c2ccc(CNc3snc(Cl)c3C#N)cc2c1C ZINC000064942483 184306564 /nfs/dbraw/zinc/30/65/64/184306564.db2.gz SMJWCMZEPUWOCS-UHFFFAOYSA-N 0 0 316.817 4.378 50 30 DIEARN C=CCCC(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 ZINC000065532621 184361559 /nfs/dbraw/zinc/36/15/59/184361559.db2.gz XATNEIKUZBXGLJ-AWEZNQCLSA-N 0 0 307.384 4.102 50 30 DIEARN O=C(C=CNc1ccc(F)cc1)c1ccc(OCCCF)cc1 ZINC000100418657 256563009 /nfs/dbraw/zinc/56/30/09/256563009.db2.gz LYAHPZRCGPFTCB-ZRDIBKRKSA-N 0 0 317.335 4.373 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N\O)CC[C@]34C)[C@H]1CC[C@H]2O ZINC000253531041 256616695 /nfs/dbraw/zinc/61/66/95/256616695.db2.gz VHLNMRCAXRWHOK-MXGROMMSSA-N 0 0 305.462 4.220 50 30 DIEARN Cc1cccc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)c1 ZINC000097073526 257212115 /nfs/dbraw/zinc/21/21/15/257212115.db2.gz LRPVHHNYQLLPPK-GHXNOFRVSA-N 0 0 322.408 4.421 50 30 DIEARN COc1cccc(C(=O)/C=C\c2ccccc2OC(F)F)c1 ZINC000096766637 257212188 /nfs/dbraw/zinc/21/21/88/257212188.db2.gz PAALEZUBAFNYKW-KTKRTIGZSA-N 0 0 304.292 4.193 50 30 DIEARN Cc1c(C(=O)N[C@H]2CC[C@@H](CC#N)C2)oc2c1c(C)ccc2C ZINC000295615325 257236994 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C[C@@H](NC(=O)c1cnc(C(C)(C)C)s1)c1cncc(F)c1 ZINC000330731399 334810494 /nfs/dbraw/zinc/81/04/94/334810494.db2.gz KNOQZHOCORERJM-SECBINFHSA-N 0 0 307.394 4.041 50 30 DIEARN C=C1C[C@]2(C)C(=CC1=O)CC[C@H]1[C@H]3CC[C@](C)(O)[C@]3(C)CC[C@@H]12 ZINC000253497710 337601006 /nfs/dbraw/zinc/60/10/06/337601006.db2.gz HRVOUMJOOZFBIQ-RONQAZRQSA-N 0 0 314.469 4.435 50 30 DIEARN C=C1C[C@@H](C)O[C@H](C(C)(C)COC(=O)NC2CCCCC2)C1 ZINC000000171898 518664680 /nfs/dbraw/zinc/66/46/80/518664680.db2.gz QYNUYPFPYLPAJT-ZBFHGGJFSA-N 0 0 309.450 4.195 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](/C(C)=C/C)C2(C)C)CC1=O ZINC000025722938 518690241 /nfs/dbraw/zinc/69/02/41/518690241.db2.gz SNDVMQGQCDITNS-WMNGZJALSA-N 0 0 302.414 4.002 50 30 DIEARN C=CCN(C(=O)COc1ccc(C)cc1)[C@@H]1CCc2ccccc21 ZINC000040089734 518733371 /nfs/dbraw/zinc/73/33/71/518733371.db2.gz FQHANKRLIQCKIK-HXUWFJFHSA-N 0 0 321.420 4.076 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2ccc(C)c3ncccc23)cc1 ZINC000032459065 519028123 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Cc1cccc(Cl)c1NC(=S)NCc1ccc(C#N)cc1 ZINC000000097733 563926546 /nfs/dbraw/zinc/92/65/46/563926546.db2.gz LSUDFMSYHQXNQM-UHFFFAOYSA-N 0 0 315.829 4.007 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1 ZINC000008481018 563948880 /nfs/dbraw/zinc/94/88/80/563948880.db2.gz IAOJABOHUUDDGE-UHFFFAOYSA-N 0 0 301.773 4.466 50 30 DIEARN O=C(C=CNc1ccccc1F)c1ccc(Br)cc1 ZINC000002949762 563318260 /nfs/dbraw/zinc/31/82/60/563318260.db2.gz NTXJZQOYBQSUBF-MDZDMXLPSA-N 0 0 320.161 4.397 50 30 aggregator DIEARN COc1cccc(CNC(=S)Nc2cc(C)cc(C)c2)c1 ZINC000013497625 563382592 /nfs/dbraw/zinc/38/25/92/563382592.db2.gz NMAFVQBVCKMBSI-UHFFFAOYSA-N 0 0 300.427 4.210 50 30 DIEARN O=C(c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000000046395 563211814 /nfs/dbraw/zinc/21/18/14/563211814.db2.gz NJIDMUYXBWZOOT-KGENOOAVSA-N 0 0 301.345 4.374 50 30 DIEARN O=C(/C=C/Sc1ccccn1)c1ccc(Br)cc1 ZINC000000174396 563227817 /nfs/dbraw/zinc/22/78/17/563227817.db2.gz SAYIQTCKHKPWJV-CSKARUKUSA-N 0 0 320.211 4.333 50 30 DIEARN O=C(ON=C1c2ccccc2-c2ccccc21)c1ccc(F)cc1 ZINC000000342452 563242737 /nfs/dbraw/zinc/24/27/37/563242737.db2.gz PCKFWIDVLHENBU-UHFFFAOYSA-N 0 0 317.319 4.416 50 30 DIEARN COc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 ZINC000000434088 563253507 /nfs/dbraw/zinc/25/35/07/563253507.db2.gz NPFJUHXEIAVFAE-PWHKKFIBSA-N 0 0 307.393 4.057 50 30 DIEARN CN(C)c1ccc(NC=CC(=O)c2ccc(Cl)cc2)cc1 ZINC000000463446 563259114 /nfs/dbraw/zinc/25/91/14/563259114.db2.gz ICDFJPXYXQLYII-VAWYXSNFSA-N 0 0 300.789 4.215 50 30 DIEARN COc1ccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cc1 ZINC000001087758 563277065 /nfs/dbraw/zinc/27/70/65/563277065.db2.gz LBZWNGQNGDATNH-OALUTQOASA-N 0 0 305.381 4.083 50 30 DIEARN O=C1c2[nH]c3ccccc3c2CCC1=CNc1ccc(F)cc1 ZINC000001402275 563282918 /nfs/dbraw/zinc/28/29/18/563282918.db2.gz CDOHXBJOVMKGCW-VAWYXSNFSA-N 0 0 306.340 4.432 50 30 DIEARN Fc1ccc(NC(=S)N/N=C/c2cccc3ccccc23)cc1 ZINC000001698951 563291699 /nfs/dbraw/zinc/29/16/99/563291699.db2.gz LNGDVEDQEFNWGX-UDWIEESQSA-N 0 0 323.396 4.299 50 30 DIEARN CCCCc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)s1 ZINC000002092018 563299508 /nfs/dbraw/zinc/29/95/08/563299508.db2.gz BQFOFECRZIVUKU-FOWTUZBSSA-N 0 0 311.406 4.435 50 30 DIEARN C=CCc1cccc(/C=N/N=C/c2cccc(CC=C)c2O)c1O ZINC000002979178 563318785 /nfs/dbraw/zinc/31/87/85/563318785.db2.gz UVVAIDOOGMRXEK-JFMUQQRKSA-N 0 0 320.392 4.008 50 30 biogenic DIEARN N#CCCN(C(=S)Nc1ccc(F)cc1)C1CCCCC1 ZINC000003185827 563323137 /nfs/dbraw/zinc/32/31/37/563323137.db2.gz FQJGPLXGNBPNEL-UHFFFAOYSA-N 0 0 305.422 4.071 50 30 DIEARN C[C@H](SCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 ZINC000005123706 563328793 /nfs/dbraw/zinc/32/87/93/563328793.db2.gz QXEGZPKORQDASA-AWEZNQCLSA-N 0 0 310.422 4.013 50 30 DIEARN O=[N+]([O-])c1cccc(-c2csc(N=NCc3ccccc3)n2)c1 ZINC000005772501 563330790 /nfs/dbraw/zinc/33/07/90/563330790.db2.gz LTZWJALNVXEPOP-LICLKQGHSA-N 0 0 324.365 4.164 50 30 DIEARN CCOc1cc(CNc2cc(Cl)ccc2C#N)ccc1OC ZINC000097393563 563346139 /nfs/dbraw/zinc/34/61/39/563346139.db2.gz WVMVMGKGYOXNCM-UHFFFAOYSA-N 0 0 316.788 4.231 50 30 DIEARN CCCCCCC[C@H]1S/C(=N/N=C/c2cccs2)NC1=O ZINC000008387028 563346795 /nfs/dbraw/zinc/34/67/95/563346795.db2.gz FBPACMQMRSRUCU-KWWJGWKXSA-N 0 0 323.487 4.030 50 30 DIEARN O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccs1 ZINC000012032485 563361230 /nfs/dbraw/zinc/36/12/30/563361230.db2.gz SEUGYSPCGGKQPO-XYOKQWHBSA-N 0 0 320.826 4.293 50 30 DIEARN C[C@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32 ZINC000012406290 563369146 /nfs/dbraw/zinc/36/91/46/563369146.db2.gz HMIGLVWECWRVJU-VHJQFCBJSA-N 0 0 320.392 4.145 50 30 DIEARN COc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OC(C)=O ZINC000013114209 563378336 /nfs/dbraw/zinc/37/83/36/563378336.db2.gz HGZXGDSKGKMBAZ-RGVLZGJSSA-N 0 0 311.381 4.296 50 30 DIEARN CC[C@H](C)c1ccc(NC(=S)N[C@@H](C)[C@@H]2CCCO2)cc1 ZINC000013497539 563382627 /nfs/dbraw/zinc/38/26/27/563382627.db2.gz VZNJKBBAYIQBMP-XEZPLFJOSA-N 0 0 306.475 4.465 50 30 DIEARN CSc1nsc(C=CNc2ccc(F)cc2F)c1C#N ZINC000100381584 563408427 /nfs/dbraw/zinc/40/84/27/563408427.db2.gz GGTNFZAMBPSITE-SNAWJCMRSA-N 0 0 309.366 4.098 50 30 DIEARN Cc1ccc(N2CCN(/N=C\c3ccc(C(C)C)cc3)CC2)cc1 ZINC000015685411 563410269 /nfs/dbraw/zinc/41/02/69/563410269.db2.gz OSGGFVLPUQHMEH-JWGURIENSA-N 0 0 321.468 4.275 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccnc1 ZINC000018115516 563415519 /nfs/dbraw/zinc/41/55/19/563415519.db2.gz OXHCYXWMAGJQFK-LJQANCHMSA-N 0 0 319.408 4.304 50 30 DIEARN CC(C)(C)C1CCC(=NOC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000000031510 563505502 /nfs/dbraw/zinc/50/55/02/563505502.db2.gz VVVGERSSWFGOBG-UHFFFAOYSA-N 0 0 318.373 4.344 50 30 DIEARN Cc1ccc(/N=C/c2ccc3c(c2)OCO3)c(Br)c1 ZINC000000070629 563522097 /nfs/dbraw/zinc/52/20/97/563522097.db2.gz ZKNBJELNQKPWNT-CAOOACKPSA-N 0 0 318.170 4.237 50 30 DIEARN CCc1ccc(C(=O)C=CNc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000100662214 563552774 /nfs/dbraw/zinc/55/27/74/563552774.db2.gz JRDFWPDNGXBWFV-KHPPLWFESA-N 0 0 310.353 4.274 50 30 DIEARN O=C1C=C(Nc2ccc(Cl)c(Cl)c2)c2ccccc2C1=O ZINC000100742258 563553241 /nfs/dbraw/zinc/55/32/41/563553241.db2.gz BWDUBZYIAUWILN-UHFFFAOYSA-N 0 0 318.159 4.212 50 30 DIEARN CCCOc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000100184041 563571400 /nfs/dbraw/zinc/57/14/00/563571400.db2.gz DWYFLTLEQRBTAB-LTGZKZEYSA-N 0 0 324.424 4.063 50 30 DIEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccccc1 ZINC000000135173 563571981 /nfs/dbraw/zinc/57/19/81/563571981.db2.gz KCCDCNMENNPTBM-UHFFFAOYSA-N 0 0 309.756 4.479 50 30 DIEARN COc1cccc(-c2cc(C#N)c(NC(=O)c3cccs3)o2)c1 ZINC000000144041 563572730 /nfs/dbraw/zinc/57/27/30/563572730.db2.gz KMQQTYGZTJUGGE-UHFFFAOYSA-N 0 0 324.361 4.141 50 30 DIEARN N#Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Cl ZINC000014686203 563580636 /nfs/dbraw/zinc/58/06/36/563580636.db2.gz VHUMFIHKNHUTSH-UHFFFAOYSA-N 0 0 324.689 4.483 50 30 DIEARN Cc1cc(C)c(O)c(/N=C/c2cc(Br)ccc2O)c1 ZINC000000271978 563583997 /nfs/dbraw/zinc/58/39/97/563583997.db2.gz VBBDNUHLWUKFFR-CAOOACKPSA-N 0 0 320.186 4.228 50 30 DIEARN O=C(Oc1ccc(/C=N/c2ccc(F)cc2)cc1)c1ccco1 ZINC000100310024 563591732 /nfs/dbraw/zinc/59/17/32/563591732.db2.gz LBLFOERSPSDPRO-UDWIEESQSA-N 0 0 309.296 4.389 50 30 DIEARN Oc1ccc(Cl)cc1/N=C/c1c(Cl)nc2sccn12 ZINC000100334794 563592427 /nfs/dbraw/zinc/59/24/27/563592427.db2.gz SOHVPEOOYMOXKL-GIDUJCDVSA-N 0 0 312.181 4.159 50 30 DIEARN Cc1ccc([N+](=O)[O-])cc1NC=CC(=O)c1ccc(Cl)cc1 ZINC000100662211 563598353 /nfs/dbraw/zinc/59/83/53/563598353.db2.gz FYSITVJENGHEPL-HJWRWDBZSA-N 0 0 316.744 4.365 50 30 DIEARN N#Cc1c(=S)[nH]c(-c2cccc(Cl)c2)c2c1CCCC2 ZINC000003228796 563600602 /nfs/dbraw/zinc/60/06/02/563600602.db2.gz ANSJTHQGUNSBIR-UHFFFAOYSA-N 0 0 300.814 4.441 50 30 DIEARN C=CCn1c([C@H](C)Oc2ccc(F)cc2Cl)n[nH]c1=S ZINC000002536756 563613249 /nfs/dbraw/zinc/61/32/49/563613249.db2.gz CDIFJRTZLBYUOI-QMMMGPOBSA-N 0 0 313.785 4.059 50 30 DIEARN CCOc1ccc(/C=C2\CCc3cc(OC)ccc3C2=O)cc1 ZINC000000214459 563614438 /nfs/dbraw/zinc/61/44/38/563614438.db2.gz NFPBVRAZXJTXDL-FOWTUZBSSA-N 0 0 308.377 4.306 50 30 DIEARN C=CCn1c2ccccc2nc1SCc1ccccc1C#N ZINC000005114254 563623461 /nfs/dbraw/zinc/62/34/61/563623461.db2.gz KCDPEXMTMUZMST-UHFFFAOYSA-N 0 0 305.406 4.386 50 30 DIEARN O=C1Nc2ccc(F)cc2C1=NNc1ccccc1C(F)(F)F ZINC000007941419 563625341 /nfs/dbraw/zinc/62/53/41/563625341.db2.gz QOCNUQONOYLQRJ-UHFFFAOYSA-N 0 0 323.249 4.262 50 30 DIEARN C/C(=N/c1ccc(N(C)C)cc1)c1cnc(-c2ccncc2)s1 ZINC000100907244 563646030 /nfs/dbraw/zinc/64/60/30/563646030.db2.gz UVHVFQXNTVIHJP-BKUYFWCQSA-N 0 0 322.437 4.412 50 30 DIEARN CCCCCCNC=C1Sc2ccc(OCC)cc2C1=O ZINC000101537548 563656330 /nfs/dbraw/zinc/65/63/30/563656330.db2.gz YUGVMUJSZADVHV-FOWTUZBSSA-N 0 0 305.443 4.385 50 30 DIEARN CCCCCCCC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl ZINC000102797317 563662996 /nfs/dbraw/zinc/66/29/96/563662996.db2.gz JGZUIYDPCYDEMH-UHFFFAOYSA-N 0 0 324.852 4.341 50 30 DIEARN Cc1ccc(CNc2oc(-c3cccc(C)c3)nc2C#N)cc1 ZINC000000536217 563667181 /nfs/dbraw/zinc/66/71/81/563667181.db2.gz NBVQCCBHRTVZMR-UHFFFAOYSA-N 0 0 303.365 4.442 50 30 DIEARN C=CCn1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21 ZINC000000539335 563667643 /nfs/dbraw/zinc/66/76/43/563667643.db2.gz DEFNWGLHAODUTP-UHFFFAOYSA-N 0 0 300.365 4.141 50 30 DIEARN Cc1nnc(SCc2ccccc2C#N)n1C1CCCCC1 ZINC000000560553 563670972 /nfs/dbraw/zinc/67/09/72/563670972.db2.gz IKFBWTOTDPUUIJ-UHFFFAOYSA-N 0 0 312.442 4.256 50 30 DIEARN CC(=CC(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000104254032 563672930 /nfs/dbraw/zinc/67/29/30/563672930.db2.gz ROMMJHYULAOUPS-LZGFCCKTSA-N 0 0 316.813 4.482 50 30 DIEARN Cc1cc(C)c(NC(=O)Cn2cc(C#N)c3ccccc32)c(C)c1 ZINC000051319065 563675459 /nfs/dbraw/zinc/67/54/59/563675459.db2.gz HVFQBNOMPOSDBU-UHFFFAOYSA-N 0 0 317.392 4.077 50 30 DIEARN Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)c(Cl)c1 ZINC000051319068 563675468 /nfs/dbraw/zinc/67/54/68/563675468.db2.gz BPSMHGBKHXHLGT-UHFFFAOYSA-N 0 0 323.783 4.114 50 30 DIEARN N#Cc1c(NC=CC(=O)c2ccccc2)sc2c1CCCC2 ZINC000105390831 563676649 /nfs/dbraw/zinc/67/66/49/563676649.db2.gz CTSHCOPXMIVHSC-KHPPLWFESA-N 0 0 308.406 4.307 50 30 DIEARN C=CC[C@]1(O)C[C@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1CCC ZINC000013110720 563679702 /nfs/dbraw/zinc/67/97/02/563679702.db2.gz HAJGRIJELRSGMX-QXGSTGNESA-N 0 0 315.413 4.372 50 30 DIEARN O=C(C=CNc1cccc(Cl)c1F)c1ccc2c(c1)OCO2 ZINC000044842682 563684831 /nfs/dbraw/zinc/68/48/31/563684831.db2.gz VSYPLLGOVDUMBB-VOTSOKGWSA-N 0 0 319.719 4.016 50 30 DIEARN O=C(C=CNc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000044842677 563685194 /nfs/dbraw/zinc/68/51/94/563685194.db2.gz ZFIXTKQSSJERQY-AATRIKPKSA-N 0 0 319.719 4.016 50 30 DIEARN CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 ZINC000606422503 563743679 /nfs/dbraw/zinc/74/36/79/563743679.db2.gz ZLBZZMWHPLLOOI-DEDYPNTBSA-N 0 0 321.380 4.136 50 30 DIEARN O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCCCCC1 ZINC000012456084 563784537 /nfs/dbraw/zinc/78/45/37/563784537.db2.gz GXHYKIKDKPPPMK-UHFFFAOYSA-N 0 0 303.405 4.103 50 30 DIEARN N#Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000001096735 563788265 /nfs/dbraw/zinc/78/82/65/563788265.db2.gz DBMJHGDPCMNYSL-UHFFFAOYSA-N 0 0 305.259 4.221 50 30 DIEARN N#CCSc1ncnc2scc(-c3ccc(F)cc3)c21 ZINC000001942573 563797822 /nfs/dbraw/zinc/79/78/22/563797822.db2.gz KHIWUPCHGWJXQG-UHFFFAOYSA-N 0 0 301.371 4.113 50 30 DIEARN N#Cc1ccc(C(=O)Nc2cc(Cl)cc3cccnc32)cc1 ZINC000012528650 563798312 /nfs/dbraw/zinc/79/83/12/563798312.db2.gz PWSFPLLQJPVFND-UHFFFAOYSA-N 0 0 307.740 4.012 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](/C(C)=C/C)C2(C)C)CC1=O ZINC000025722927 563810487 /nfs/dbraw/zinc/81/04/87/563810487.db2.gz SNDVMQGQCDITNS-JZWGDYOSSA-N 0 0 302.414 4.002 50 30 DIEARN N#CC(=C([O-])c1sc2ccccc2c1Cl)c1ccccn1 ZINC000001294430 563810875 /nfs/dbraw/zinc/81/08/75/563810875.db2.gz HPGRTSPGIYEHTG-NSHDSACASA-N 0 0 312.781 4.440 50 30 DIEARN Cc1cc(N2CCCC[C@@H]2C)n2c3ccccc3nc2c1C#N ZINC000001314438 563811324 /nfs/dbraw/zinc/81/13/24/563811324.db2.gz RIWZQAPVXWYLDW-AWEZNQCLSA-N 0 0 304.397 4.046 50 30 DIEARN COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=S)[nH]2)c1 ZINC000001386159 563815064 /nfs/dbraw/zinc/81/50/64/563815064.db2.gz HQZPTASFIVNKPV-UHFFFAOYSA-N 0 0 310.300 4.310 50 30 DIEARN C=CCn1cc(C[NH2+][C@@H](CC(C)(C)C)c2cccnc2)c(C)n1 ZINC000055132789 563815990 /nfs/dbraw/zinc/81/59/90/563815990.db2.gz NZRGCUHDLYQCEW-SFHVURJKSA-N 0 0 312.461 4.040 50 30 DIEARN C=C(C)CN(CC)C(=O)c1cccc(NCc2ccccn2)c1C ZINC000055133991 563816137 /nfs/dbraw/zinc/81/61/37/563816137.db2.gz GKICUAURZMPFJQ-UHFFFAOYSA-N 0 0 323.440 4.040 50 30 DIEARN C=CCS[C@H](C)C(=O)N(CC=C)Cc1ccccc1Cl ZINC000055228039 563816599 /nfs/dbraw/zinc/81/65/99/563816599.db2.gz XLWZDPKCNSRCPT-CYBMUJFWSA-N 0 0 309.862 4.162 50 30 DIEARN COc1ccc(Oc2nccc(-c3ccccc3)c2C#N)cc1 ZINC000001401930 563818889 /nfs/dbraw/zinc/81/88/89/563818889.db2.gz WFCBYUPGMLGUDD-UHFFFAOYSA-N 0 0 302.333 4.421 50 30 DIEARN C=CCN(CC=C)C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 ZINC000096319396 563822967 /nfs/dbraw/zinc/82/29/67/563822967.db2.gz KOAMRFYZJXZUCY-OAHLLOKOSA-N 0 0 309.409 4.153 50 30 DIEARN N#Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)nc1 ZINC000012757699 563824673 /nfs/dbraw/zinc/82/46/73/563824673.db2.gz WMONBSBLORUDSM-UHFFFAOYSA-N 0 0 309.756 4.479 50 30 DIEARN C[C@H](CC#N)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000084636671 563829240 /nfs/dbraw/zinc/82/92/40/563829240.db2.gz HWOAPTURRCAYGU-OAHLLOKOSA-N 0 0 323.396 4.031 50 30 DIEARN C=C(C)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O ZINC000012786687 563831430 /nfs/dbraw/zinc/83/14/30/563831430.db2.gz NBRJYVMKWUFILZ-UHFFFAOYSA-N 0 0 316.813 4.355 50 30 DIEARN C=C(C)COc1ccccc1NC(=O)c1ccccc1OCC ZINC000009822854 563836778 /nfs/dbraw/zinc/83/67/78/563836778.db2.gz ZRRZTFBQKSMMOL-UHFFFAOYSA-N 0 0 311.381 4.293 50 30 DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(C)CC2)c1 ZINC000000444026 563840387 /nfs/dbraw/zinc/84/03/87/563840387.db2.gz UXMILQYVPBMWPZ-UHFFFAOYSA-N 0 0 300.446 4.396 50 30 DIEARN C=C(C1CC1)N(C(=O)c1ccc(F)cc1)c1ccc(OC)cc1 ZINC000000135518 563840484 /nfs/dbraw/zinc/84/04/84/563840484.db2.gz JHFPAYQUZOPNSS-UHFFFAOYSA-N 0 0 311.356 4.405 50 30 DIEARN C#CC1(NC(=S)N[C@H]2C[C@@H](C)CC(C)(C)C2)CCCCC1 ZINC000000097279 563840727 /nfs/dbraw/zinc/84/07/27/563840727.db2.gz PPIDMRALKHGUGQ-CABCVRRESA-N 0 0 306.519 4.001 50 30 DIEARN C=CCn1c(SCCCC)nc2sc3c(c2c1=O)CCC3 ZINC000002182995 563841756 /nfs/dbraw/zinc/84/17/56/563841756.db2.gz JGYWUGGPLSOIRL-UHFFFAOYSA-N 0 0 320.483 4.025 50 30 DIEARN C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@]2(C)C3=C(CCC3=O)CC[C@@H]2C)C1 ZINC000071786323 563848743 /nfs/dbraw/zinc/84/87/43/563848743.db2.gz LBGBILARXRYRNJ-PZTNVXNFSA-N 0 0 318.457 4.426 50 30 DIEARN COc1cc(OC)c(N=Cc2ccc(N(C)C)cc2)cc1Cl ZINC000254396354 563850274 /nfs/dbraw/zinc/85/02/74/563850274.db2.gz LBSQQPVAXQQQKI-UHFFFAOYSA-N 0 0 318.804 4.174 50 30 DIEARN COc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1OC ZINC000012899276 563852463 /nfs/dbraw/zinc/85/24/63/563852463.db2.gz WHQKFHYEADSDIL-VQHVLOKHSA-N 0 0 307.349 4.081 50 30 biogenic DIEARN C=C[C@@H]1CC[C@]2(c3ccccc3)CC(=O)N(Cc3ccccc3)[C@H]12 ZINC000075270766 563862467 /nfs/dbraw/zinc/86/24/67/563862467.db2.gz FJBZXXIOWKKYCU-STZQEDGTSA-N 0 0 317.432 4.322 50 30 DIEARN CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1 ZINC000050608718 563871368 /nfs/dbraw/zinc/87/13/68/563871368.db2.gz UOWSZMCULVEDOC-UHFFFAOYSA-N 0 0 320.421 4.129 50 30 DIEARN N#CCC[C@@H](C#N)CSc1nc(C2CC2)nc2ccccc21 ZINC000013008298 563875595 /nfs/dbraw/zinc/87/55/95/563875595.db2.gz ZUSXGBXPPAUDOT-LBPRGKRZSA-N 0 0 308.410 4.043 50 30 DIEARN COc1ccccc1[C@H](CC(=O)c1ccc(C)cc1)C(C#N)C#N ZINC000000411540 563879146 /nfs/dbraw/zinc/87/91/46/563879146.db2.gz ACIZEAWHXDQPLO-GOSISDBHSA-N 0 0 318.376 4.024 50 30 DIEARN C=CCOc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1 ZINC000001912044 563885548 /nfs/dbraw/zinc/88/55/48/563885548.db2.gz NKPAXPUZBCFTBP-UHFFFAOYSA-N 0 0 308.333 4.033 50 30 DIEARN CC(=O)c1ccc2ccccc2c1OCc1ccccc1C#N ZINC000007191805 563904335 /nfs/dbraw/zinc/90/43/35/563904335.db2.gz ZTMXSERTBWLGOC-UHFFFAOYSA-N 0 0 301.345 4.493 50 30 DIEARN C[C@H](Nc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000007224399 563904675 /nfs/dbraw/zinc/90/46/75/563904675.db2.gz HAETWBQLDMEHFW-AWEZNQCLSA-N 0 0 321.424 4.295 50 30 DIEARN CCc1nc(CCNc2ccc(Cl)cc2C#N)sc1C ZINC000170621359 563908601 /nfs/dbraw/zinc/90/86/01/563908601.db2.gz OUUZNCAYIZIJTF-UHFFFAOYSA-N 0 0 305.834 4.194 50 30 DIEARN N#C[C@@H](c1ccccc1)c1ccc(NC(=O)C2CC2)cc1Cl ZINC000089823141 563911421 /nfs/dbraw/zinc/91/14/21/563911421.db2.gz TWLZBQJIKXNHCQ-INIZCTEOSA-N 0 0 310.784 4.344 50 30 DIEARN CC(C=NN1C(=S)N=NC1c1ccc(C)cc1)=Cc1ccco1 ZINC000252429364 563914848 /nfs/dbraw/zinc/91/48/48/563914848.db2.gz HLUKVKRUEGFWIW-XFZGLGFCSA-N 0 0 324.409 4.073 50 30 DIEARN COc1ccc2ccccc2c1C=NNc1ccc([N+](=O)[O-])cc1 ZINC000252463069 563915285 /nfs/dbraw/zinc/91/52/85/563915285.db2.gz YPVAHSSAKKJCFI-UHFFFAOYSA-N 0 0 321.336 4.203 50 30 DIEARN O=C(c1ccccc1)c1ccc(N=Cc2ccccc2O)cc1 ZINC000252461667 563915293 /nfs/dbraw/zinc/91/52/93/563915293.db2.gz NJIDMUYXBWZOOT-UHFFFAOYSA-N 0 0 301.345 4.374 50 30 DIEARN C[C@@H]1CCC[C@H](C)[C@H]1NC(=O)Nc1cc(C#N)cn1C(C)(C)C ZINC000252504730 563916294 /nfs/dbraw/zinc/91/62/94/563916294.db2.gz DSMRWFHPTNKOHL-VIKVFOODSA-N 0 0 316.449 4.061 50 30 DIEARN CC(C)c1ccc(/N=C2\c3cccc4c3N(CCC4)C2=O)cc1 ZINC000002196898 563917193 /nfs/dbraw/zinc/91/71/93/563917193.db2.gz KPQOGKIJUZWKQN-DYTRJAOYSA-N 0 0 304.393 4.224 50 30 DIEARN CCCCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 ZINC000002201418 563917223 /nfs/dbraw/zinc/91/72/23/563917223.db2.gz BPQRTDMRBHFENK-NBVRZTHBSA-N 0 0 321.376 4.210 50 30 DIEARN O=C1CSC(=Nc2ccc(Cl)cc2)N1Cc1ccccc1 ZINC000252592801 563917364 /nfs/dbraw/zinc/91/73/64/563917364.db2.gz BHPQJIXZSJFOGL-UHFFFAOYSA-N 0 0 316.813 4.103 50 30 DIEARN CC1CC(C)(C)CC1=CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252612906 563917868 /nfs/dbraw/zinc/91/78/68/563917868.db2.gz IWXUUPGNWKJGAG-UHFFFAOYSA-N 0 0 318.333 4.037 50 30 DIEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000007669697 563917915 /nfs/dbraw/zinc/91/79/15/563917915.db2.gz CZZBYODBSJIYDX-CQSZACIVSA-N 0 0 322.408 4.262 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccccc1 ZINC000007717845 563917980 /nfs/dbraw/zinc/91/79/80/563917980.db2.gz AKERUQQAIAGGOA-BUHFOSPRSA-N 0 0 302.377 4.385 50 30 DIEARN ON=C1CCCc2c3cc(OCc4ccccc4)ccc3[nH]c21 ZINC000252617189 563918078 /nfs/dbraw/zinc/91/80/78/563918078.db2.gz KNZVBZIBLIQDLG-UHFFFAOYSA-N 0 0 306.365 4.262 50 30 DIEARN C#CCN(C(=O)Nc1nc2ccccc2s1)C1CCCCC1 ZINC000065984894 563918983 /nfs/dbraw/zinc/91/89/83/563918983.db2.gz MHLRZTOBRCYUOO-UHFFFAOYSA-N 0 0 313.426 4.096 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@H]1CCC2=O ZINC000252694351 563920477 /nfs/dbraw/zinc/92/04/77/563920477.db2.gz JLTXGDODGVGDDX-NUBKVZTMSA-N 0 0 313.441 4.061 50 30 biogenic DIEARN N#CCCSc1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000019862884 563923728 /nfs/dbraw/zinc/92/37/28/563923728.db2.gz YBEBKDYBGDUCPW-UHFFFAOYSA-N 0 0 309.369 4.442 50 30 DIEARN Cc1cc(NCc2ccccc2)n2c3ccccc3nc2c1C#N ZINC000000044922 563926450 /nfs/dbraw/zinc/92/64/50/563926450.db2.gz FWACMYKLAGVWIP-UHFFFAOYSA-N 0 0 312.376 4.280 50 30 DIEARN COC(=O)c1sc(SC)c(C#N)c1-c1ccccc1Cl ZINC000000094835 563926585 /nfs/dbraw/zinc/92/65/85/563926585.db2.gz ZANCBTQTUQVXHM-UHFFFAOYSA-N 0 0 323.826 4.449 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(F)c1 ZINC000000315033 563926747 /nfs/dbraw/zinc/92/67/47/563926747.db2.gz NHNYPPQCGNAILS-UHFFFAOYSA-N 0 0 309.127 4.256 50 30 DIEARN COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 ZINC000012350710 563928561 /nfs/dbraw/zinc/92/85/61/563928561.db2.gz NFWHVKISQOCDPM-QDRDOIMASA-N 0 0 309.365 4.032 50 30 DIEARN O=C(NCC#Cc1ccccc1)c1sccc1-c1ccccc1 ZINC000055316446 563928639 /nfs/dbraw/zinc/92/86/39/563928639.db2.gz RBOMNFGIMJMRKD-UHFFFAOYSA-N 0 0 317.413 4.197 50 30 DIEARN COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2cccs2)cc1 ZINC000012350813 563928684 /nfs/dbraw/zinc/92/86/84/563928684.db2.gz RBJRCOJXLAWCHM-WCOBSMKMSA-N 0 0 315.394 4.093 50 30 DIEARN COc1cccc(/C(=N/O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c1 ZINC000013142302 563929319 /nfs/dbraw/zinc/92/93/19/563929319.db2.gz DRMZBSXFRAHMSU-PSZLUKMESA-N 0 0 301.773 4.331 50 30 DIEARN Cc1ccc(C)c(CSc2nc3c(cc2C#N)C(=O)CCC3)c1 ZINC000095349515 563931083 /nfs/dbraw/zinc/93/10/83/563931083.db2.gz DFEBSROHZTVMKK-UHFFFAOYSA-N 0 0 322.433 4.381 50 30 DIEARN CCCn1c(C)cc(/C=C\C(=O)O[C@H](CC#N)C(C)C)c1C ZINC000096035380 563935331 /nfs/dbraw/zinc/93/53/31/563935331.db2.gz VIXMTCQXIKFXID-ZPUOCTKUSA-N 0 0 302.418 4.010 50 30 DIEARN Cc1ccc(C(=O)/C=C\c2csc(-c3ncccn3)n2)c(C)c1 ZINC000096308919 563936315 /nfs/dbraw/zinc/93/63/15/563936315.db2.gz DBCBHBQMTVKQIK-ALCCZGGFSA-N 0 0 321.405 4.113 50 30 DIEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCc1ccco1 ZINC000096346455 563936443 /nfs/dbraw/zinc/93/64/43/563936443.db2.gz OMEYIFJHBPDWOT-GJZGRUSLSA-N 0 0 305.337 4.022 50 30 DIEARN Cc1ccc(-c2nc(C#N)c(NCCOc3ccccc3)o2)cc1 ZINC000096346068 563936484 /nfs/dbraw/zinc/93/64/84/563936484.db2.gz WMPBRBKTQBYIRZ-UHFFFAOYSA-N 0 0 319.364 4.013 50 30 DIEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCCCCC1 ZINC000096346538 563936536 /nfs/dbraw/zinc/93/65/36/563936536.db2.gz SOBAOASHHCBPLX-HOTGVXAUSA-N 0 0 307.397 4.198 50 30 DIEARN N#Cc1ccccc1/C=C\C(=O)N1CCCSc2ccccc21 ZINC000096401393 563936563 /nfs/dbraw/zinc/93/65/63/563936563.db2.gz MKSMMSZHINQIQF-KHPPLWFESA-N 0 0 320.417 4.100 50 30 DIEARN N#C[C@H]1CCC[C@H](Nc2ccccc2OCc2cscn2)C1 ZINC000225577115 563937997 /nfs/dbraw/zinc/93/79/97/563937997.db2.gz PPXINNCFLHJRBP-KBPBESRZSA-N 0 0 313.426 4.216 50 30 DIEARN N#C[C@@H]1CCC[C@@H](Nc2ccccc2OCc2cscn2)C1 ZINC000225577140 563938031 /nfs/dbraw/zinc/93/80/31/563938031.db2.gz PPXINNCFLHJRBP-ZIAGYGMSSA-N 0 0 313.426 4.216 50 30 DIEARN Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)c2n1 ZINC000002543447 563938588 /nfs/dbraw/zinc/93/85/88/563938588.db2.gz CJSLUPOLPYRLGT-UHFFFAOYSA-N 0 0 305.293 4.115 50 30 DIEARN CCCCOc1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002642300 563939914 /nfs/dbraw/zinc/93/99/14/563939914.db2.gz YNVRAXOJSMTOIX-UHFFFAOYSA-N 0 0 300.383 4.051 50 30 DIEARN N#CCCCOc1cccnc1NCc1ccc(Cl)cc1 ZINC000162233474 563940385 /nfs/dbraw/zinc/94/03/85/563940385.db2.gz SIIBDGYRPJXMRG-UHFFFAOYSA-N 0 0 301.777 4.030 50 30 DIEARN N#Cc1c(NC(=O)c2cc(F)ccc2F)sc2c1CCCC2 ZINC000002752082 563940623 /nfs/dbraw/zinc/94/06/23/563940623.db2.gz RVZLTWHWDYVRTF-UHFFFAOYSA-N 0 0 318.348 4.029 50 30 DIEARN CCCCCOc1ccc(/N=C2/c3ccccc3NC2=O)cc1 ZINC000226762470 563941265 /nfs/dbraw/zinc/94/12/65/563941265.db2.gz URJZOSYPEDYFRZ-UHFFFAOYSA-N 0 0 308.381 4.329 50 30 DIEARN N#Cc1ccc(Oc2ccc(C(=O)c3ccc(O)cc3)cc2)cc1 ZINC000003123747 563942356 /nfs/dbraw/zinc/94/23/56/563942356.db2.gz CIXXAYFSFFNRGC-UHFFFAOYSA-N 0 0 315.328 4.287 50 30 DIEARN CCCCCCCCNC(=O)c1ccc(Br)o1 ZINC000003205545 563942877 /nfs/dbraw/zinc/94/28/77/563942877.db2.gz BPCFDUKRGGJXSR-UHFFFAOYSA-N 0 0 302.212 4.132 50 30 DIEARN COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C#N)cc1)N2 ZINC000217684312 563944084 /nfs/dbraw/zinc/94/40/84/563944084.db2.gz BGBZOKOFRIRTMX-FUHIMQAGSA-N 0 0 302.377 4.393 50 30 DIEARN C#Cc1cccc(NC(=O)[C@@H](C)Oc2cccc(C(C)C)c2)c1 ZINC000059300449 563945553 /nfs/dbraw/zinc/94/55/53/563945553.db2.gz WEYQDAFAKVIMNQ-OAHLLOKOSA-N 0 0 307.393 4.197 50 30 DIEARN Cc1csc([C@@H](C#N)C(=O)CSc2cc(C)ccc2C)n1 ZINC000008074012 563946474 /nfs/dbraw/zinc/94/64/74/563946474.db2.gz QRTLCFMSFGBELJ-ZDUSSCGKSA-N 0 0 316.451 4.037 50 30 DIEARN O=C(/C=C/c1ccccc1O)c1ccc(Br)cc1 ZINC000008379971 563948277 /nfs/dbraw/zinc/94/82/77/563948277.db2.gz HEJGDFOMSHMVLZ-JXMROGBWSA-N 0 0 303.155 4.051 50 30 DIEARN CC(=CC(=O)[C@H](C#N)c1nc(C)cs1)c1ccccc1Cl ZINC000067600431 563949636 /nfs/dbraw/zinc/94/96/36/563949636.db2.gz JNYUWLCYLMMAKO-SZNGSJQDSA-N 0 0 316.813 4.385 50 30 DIEARN COc1ccc2cc(CNc3ccc(C#N)cc3)c(Cl)nc2c1 ZINC000008729076 563950387 /nfs/dbraw/zinc/95/03/87/563950387.db2.gz XRLOSBASCSNLHH-UHFFFAOYSA-N 0 0 323.783 4.381 50 30 DIEARN N#Cc1c2ccccn2c2c1ncnc2-c1ccc(Cl)cc1 ZINC000008844865 563950946 /nfs/dbraw/zinc/95/09/46/563950946.db2.gz QYPXOQMSCTZZGU-UHFFFAOYSA-N 0 0 304.740 4.075 50 30 DIEARN CCOc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O ZINC000008993517 563951845 /nfs/dbraw/zinc/95/18/45/563951845.db2.gz QHCAPSWODALAEJ-VXLYETTFSA-N 0 0 319.360 4.193 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@]21CO1 ZINC000245229032 563952176 /nfs/dbraw/zinc/95/21/76/563952176.db2.gz LKDLANDMNIFZOI-MXURRZRCSA-N 0 0 302.458 4.079 50 30 DIEARN C=CCn1c2ccccc2nc1NC(=O)c1ccc(Cl)cc1 ZINC000000241442 563959674 /nfs/dbraw/zinc/95/96/74/563959674.db2.gz UMTDZDPALWZYJR-UHFFFAOYSA-N 0 0 311.772 4.128 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2cc(F)ccc2F)cc1 ZINC000051318835 568414927 /nfs/dbraw/zinc/41/49/27/568414927.db2.gz ZEQMNDOMAVBMQT-MDZDMXLPSA-N 0 0 303.308 4.172 50 30 DIEARN O=C1C(=C2SCCS2)CC/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000051329783 568415019 /nfs/dbraw/zinc/41/50/19/568415019.db2.gz ZFUWWIAINVCCJS-PKNBQFBNSA-N 0 0 319.407 4.033 50 30 DIEARN N#Cc1ccc(-c2ccco2)nc1SCC(=O)c1ccccc1 ZINC000012250988 568415885 /nfs/dbraw/zinc/41/58/85/568415885.db2.gz AAWLOSVPKXBHGS-UHFFFAOYSA-N 0 0 320.373 4.188 50 30 DIEARN Cc1cccc(/N=C2\NC(=O)/C(=C/c3cccc(F)c3)S2)c1 ZINC000006924194 568418870 /nfs/dbraw/zinc/41/88/70/568418870.db2.gz KVWCOHNZBRLIDN-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN Cc1c2cc(F)ccc2oc1C(=O)Nc1cccc(F)c1C#N ZINC000526052286 568419612 /nfs/dbraw/zinc/41/96/12/568419612.db2.gz RFEPZWDCSGHMQG-UHFFFAOYSA-N 0 0 312.275 4.143 50 30 DIEARN CN1c2ccccc2/C(=C/C(=O)c2ccc3ccccc3c2)C1=O ZINC000055175206 568421956 /nfs/dbraw/zinc/42/19/56/568421956.db2.gz XPBYSKLMIWRECP-AQTBWJFISA-N 0 0 313.356 4.083 50 30 DIEARN C=CCOc1ccccc1CN1CCc2c3ccccc3[nH]c2C1 ZINC000002498550 1037581822 /nfs/dbraw/zinc/58/18/22/1037581822.db2.gz POLKUNKYJCJOAC-UHFFFAOYSA-N 0 0 318.420 4.291 50 30 DIEARN C=CC[C@@H](CO)C/C(=C\I)CCCCC ZINC000002924320 1038833388 /nfs/dbraw/zinc/83/33/88/1038833388.db2.gz DOOXDMUIOFBHPY-KXXVWKPMSA-N 0 0 322.230 4.460 50 30 DIEARN CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1C)c1ccc(C#N)cc1 ZINC000152056909 1039952155 /nfs/dbraw/zinc/95/21/55/1039952155.db2.gz INTOJKIXJZQCPI-RBUKOAKNSA-N 0 0 304.393 4.023 50 30 DIEARN CCc1cc(C#N)c(NC(=O)[C@H]2CCCc3ccccc32)s1 ZINC000079263610 1040122710 /nfs/dbraw/zinc/12/27/10/1040122710.db2.gz JPEGYFVIZWTUOH-INIZCTEOSA-N 0 0 310.422 4.241 50 30 DIEARN N#Cc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 ZINC000013141575 1040579721 /nfs/dbraw/zinc/57/97/21/1040579721.db2.gz ALAACBJMZGEFKQ-MDZDMXLPSA-N 0 0 301.267 4.473 50 30 DIEARN CSc1ccc(C(=O)/C=C\c2ccc3nccnc3c2)cc1 ZINC000098006516 1041346388 /nfs/dbraw/zinc/34/63/88/1041346388.db2.gz MTNOFHFGMLNZOU-OQFOIZHKSA-N 0 0 306.390 4.248 50 30 DIEARN O=C(/C=C/c1c(F)cccc1F)c1ccc2c(c1)OCCCO2 ZINC000014184684 1041570258 /nfs/dbraw/zinc/57/02/58/1041570258.db2.gz HCPBZBGTTCXQEP-VOTSOKGWSA-N 0 0 316.303 4.022 50 30 DIEARN COc1ccc(OC)c(C(=O)C=CNc2c(C)cccc2C)c1 ZINC000051318558 1041591474 /nfs/dbraw/zinc/59/14/74/1041591474.db2.gz UJYSDASLDZXULB-ZHACJKMWSA-N 0 0 311.381 4.129 50 30 DIEARN C=CCNc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1 ZINC000048354805 1041992886 /nfs/dbraw/zinc/99/28/86/1041992886.db2.gz XIVDDVWZFWSMLB-UHFFFAOYSA-N 0 0 319.455 4.088 50 30 DIEARN Cc1[nH]c2ccccc2c1C1CCN(C[C@H](C#N)CCC#N)CC1 ZINC000051473326 1042123894 /nfs/dbraw/zinc/12/38/94/1042123894.db2.gz JHAYMKZIEYXLID-INIZCTEOSA-N 0 0 320.440 4.099 50 30 DIEARN O=C(/C=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccco1 ZINC000033368772 1042249032 /nfs/dbraw/zinc/24/90/32/1042249032.db2.gz GLSDMSVHUBQMOX-CLFYSBASSA-N 0 0 309.277 4.344 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]34C)[C@@H]1CC/C2=N\O ZINC000257355829 1042496696 /nfs/dbraw/zinc/49/66/96/1042496696.db2.gz CWINRPKWTQFSKW-VLKWXXEISA-N 0 0 305.462 4.220 50 30 DIEARN N#C[C@H](NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000221523408 1044358664 /nfs/dbraw/zinc/35/86/64/1044358664.db2.gz GGLZESVLQISTGD-INIZCTEOSA-N 0 0 305.208 4.390 50 30 DIEARN Cc1cccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)c1 ZINC000007350160 1044658722 /nfs/dbraw/zinc/65/87/22/1044658722.db2.gz XXCCOYQAQWHQSH-ZHACJKMWSA-N 0 0 305.377 4.018 50 30 DIEARN CC(=O)c1oc2ccccc2c1NC(C)=CC(=O)C(F)(F)F ZINC000008718081 1044748796 /nfs/dbraw/zinc/74/87/96/1044748796.db2.gz KXNHWGFSJZBFAP-BQYQJAHWSA-N 0 0 311.259 4.083 50 30 DIEARN CC(=O)Nc1ccc(/C=C2\CCOc3c(C)cccc3C2=O)cc1 ZINC000012949930 1045124662 /nfs/dbraw/zinc/12/46/62/1045124662.db2.gz RHWNKOWDTRGWOT-FOWTUZBSSA-N 0 0 321.376 4.002 50 30 DIEARN O=C1c2ccc(O)c(O)c2C/C1=C\c1c(Cl)cccc1Cl ZINC000089768005 1046310069 /nfs/dbraw/zinc/31/00/69/1046310069.db2.gz JLTOPFCSAWRQKQ-BQYQJAHWSA-N 0 0 321.159 4.227 50 30 DIEARN COc1ccc2cc(C(=O)/C=C\c3c(C)n[nH]c3C)ccc2c1 ZINC000097112476 1047015143 /nfs/dbraw/zinc/01/51/43/1047015143.db2.gz GKLRLRUIHRZXBU-HJWRWDBZSA-N 0 0 306.365 4.084 50 30 DIEARN N#Cc1ccc(/C=C\c2ccc(OCc3cscn3)cc2)nc1 ZINC000097117754 1047016046 /nfs/dbraw/zinc/01/60/46/1047016046.db2.gz SUZFQIBKEBTWNY-KTAJNNJTSA-N 0 0 319.389 4.159 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccc(C(F)(F)F)cc2)cc1O ZINC000098008715 1047118289 /nfs/dbraw/zinc/11/82/89/1047118289.db2.gz GORGKHHROIDGAF-WAPJZHGLSA-N 0 0 322.282 4.316 50 30 DIEARN CC(C)Oc1ccc(/C=C\C(=O)c2ccc(OCC#N)cc2)cc1 ZINC000098008624 1047118820 /nfs/dbraw/zinc/11/88/20/1047118820.db2.gz CJTWHUUROAPCBW-XGICHPGQSA-N 0 0 321.376 4.272 50 30 DIEARN CCc1ccc(CN=Nc2ncnc3sc(C)c(C)c32)cc1 ZINC000254306643 1047184201 /nfs/dbraw/zinc/18/42/01/1047184201.db2.gz GYWMHAODJRPDHF-UHFFFAOYSA-N 0 0 310.426 4.317 50 30 DIEARN COc1cc(C=NN2CCCCC2)ccc1OCc1ccccc1 ZINC000254392681 1047201803 /nfs/dbraw/zinc/20/18/03/1047201803.db2.gz XQZSWOPINPYZPI-UHFFFAOYSA-N 0 0 324.424 4.094 50 30 DIEARN Cc1ccsc1C(=O)N1CCCSC1=Nc1ccccc1 ZINC000254443067 1047209517 /nfs/dbraw/zinc/20/95/17/1047209517.db2.gz KNTOSXJJZORIKZ-UHFFFAOYSA-N 0 0 316.451 4.323 50 30 DIEARN CC(=NNc1cccc([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1 ZINC000254566176 1047226067 /nfs/dbraw/zinc/22/60/67/1047226067.db2.gz GDPHOVAMJMMXAA-UHFFFAOYSA-N 0 0 321.283 4.032 50 30 DIEARN CC(C)C[C@@H](OC(=O)c1cccc(CC#N)c1)c1ccccn1 ZINC000084509969 1048924035 /nfs/dbraw/zinc/92/40/35/1048924035.db2.gz LQKUXTNTSXJZTO-GOSISDBHSA-N 0 0 308.381 4.092 50 30 DIEARN Cc1csc(=Nc2ccccc2F)n1N=Cc1ccsc1 ZINC000254739261 1049918260 /nfs/dbraw/zinc/91/82/60/1049918260.db2.gz XKAVNPZVEPJJHD-UHFFFAOYSA-N 0 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Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(C#N)c1 ZINC000007996229 190629942 /nfs/dbraw/zinc/62/99/42/190629942.db2.gz FXVCPAQGDMITGM-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN C[C@H](SCc1nnc(C(C)(C)C)o1)c1ccc(C#N)cc1 ZINC000095412918 185358041 /nfs/dbraw/zinc/35/80/41/185358041.db2.gz PUTGYXLJUKAXPF-NSHDSACASA-N 0 0 301.415 4.233 50 30 DIEARN N#Cc1csc(CNc2cccc(NC(=O)c3ccoc3)c2)c1 ZINC000095428906 185362259 /nfs/dbraw/zinc/36/22/59/185362259.db2.gz CTUMIMNLCVLPGM-UHFFFAOYSA-N 0 0 323.377 4.077 50 30 DIEARN C[C@@H](NCc1cc(-c2ccccc2)on1)c1cccc(C#N)c1 ZINC000181650662 199333215 /nfs/dbraw/zinc/33/32/15/199333215.db2.gz ZJICPYDNKZJKLC-CQSZACIVSA-N 0 0 303.365 4.064 50 30 DIEARN CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cc(C#N)ccc32)CC1 ZINC000169677479 197746902 /nfs/dbraw/zinc/74/69/02/197746902.db2.gz VOUMKABIBYNWJR-UHFFFAOYSA-N 0 0 323.396 4.064 50 30 DIEARN N#Cc1ccc2[nH]cc(C3=CC[N@H+](Cc4ccccc4)CC3)c2c1 ZINC000138958182 186019628 /nfs/dbraw/zinc/01/96/28/186019628.db2.gz BUUAGHXOADDMRL-UHFFFAOYSA-N 0 0 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/nfs/dbraw/zinc/02/83/82/181028382.db2.gz XPGRHWOACKSDDG-UHFFFAOYSA-N 0 0 306.148 4.222 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1ccc(Br)s1 ZINC000003582541 181036902 /nfs/dbraw/zinc/03/69/02/181036902.db2.gz SYSJXIPLEHCAAV-VQHVLOKHSA-N 0 0 321.195 4.169 50 30 DIEARN Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(C)c(C)c2)n1 ZINC000003878641 181051924 /nfs/dbraw/zinc/05/19/24/181051924.db2.gz QRGGJIAABMEXCV-UHFFFAOYSA-N 0 0 310.422 4.162 50 30 DIEARN CN(/N=C/c1ccc(C(C)(C)C)cc1)c1cnc2ccccc2n1 ZINC000003909568 181057586 /nfs/dbraw/zinc/05/75/86/181057586.db2.gz ODCHAVYCKSVMQI-LPYMAVHISA-N 0 0 318.424 4.398 50 30 DIEARN Cn1c(Cl)c(/C=N/OC(=O)c2cccs2)c2ccccc21 ZINC000004051492 181066763 /nfs/dbraw/zinc/06/67/63/181066763.db2.gz MGFPQQIYLXUNCG-RQZCQDPDSA-N 0 0 318.785 4.084 50 30 DIEARN C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CO ZINC000003978567 181059529 /nfs/dbraw/zinc/05/95/29/181059529.db2.gz IERFAZQCIAZODG-OMQSBVIBSA-N 0 0 306.490 4.475 50 30 biogenic,in-vitro DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 ZINC000004070049 181068464 /nfs/dbraw/zinc/06/84/64/181068464.db2.gz LFQDTBSEUYGRCV-GFCCVEGCSA-N 0 0 310.422 4.305 50 30 DIEARN Cc1ccccc1C(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2 ZINC000004070063 181068670 /nfs/dbraw/zinc/06/86/70/181068670.db2.gz JJIOUPWESDSZAT-LLVKDONJSA-N 0 0 310.422 4.305 50 30 DIEARN Cc1cccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)c1 ZINC000004070057 181068775 /nfs/dbraw/zinc/06/87/75/181068775.db2.gz VMBQPRANCUSVHS-GFCCVEGCSA-N 0 0 310.422 4.305 50 30 DIEARN C[C@@H]1CCc2sc(NC(=O)c3cccs3)c(C#N)c2C1 ZINC000004070084 181068816 /nfs/dbraw/zinc/06/88/16/181068816.db2.gz YCRGJRWTSQUMEC-SECBINFHSA-N 0 0 302.424 4.058 50 30 DIEARN C[C@@H]1CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 ZINC000004187407 181083401 /nfs/dbraw/zinc/08/34/01/181083401.db2.gz QZQMRHWXUFKJAW-QTFVRGKZSA-N 0 0 320.349 4.117 50 30 DIEARN C[C@H]1CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 ZINC000004187408 181083484 /nfs/dbraw/zinc/08/34/84/181083484.db2.gz QZQMRHWXUFKJAW-WSJCWXPMSA-N 0 0 320.349 4.117 50 30 DIEARN C=CCSc1nnc(-c2ccccc2F)n1-c1ccccc1 ZINC000004212780 181085368 /nfs/dbraw/zinc/08/53/68/181085368.db2.gz CXVCZKJMBULEGG-UHFFFAOYSA-N 0 0 311.385 4.352 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1O ZINC000004280537 181092055 /nfs/dbraw/zinc/09/20/55/181092055.db2.gz VGJNBNUZUHCBNY-UXBLZVDNSA-N 0 0 304.345 4.450 50 30 DIEARN Cc1cccc(C(=O)/C=C/c2cc(Br)ccc2O)c1 ZINC000004280602 181092161 /nfs/dbraw/zinc/09/21/61/181092161.db2.gz BEAVHQAFIPRDPS-FNORWQNLSA-N 0 0 317.182 4.359 50 30 DIEARN Cc1nnc(SCc2cccc(C#N)c2)n1-c1ccccc1C ZINC000004357713 181102089 /nfs/dbraw/zinc/10/20/89/181102089.db2.gz TWLZCWUPKPLMQT-UHFFFAOYSA-N 0 0 320.421 4.048 50 30 DIEARN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1(C)CCCCC1 ZINC000004381054 181104278 /nfs/dbraw/zinc/10/42/78/181104278.db2.gz WVDXTNSTIXFKMF-WJDWOHSUSA-N 0 0 320.349 4.261 50 30 DIEARN C=CCOc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2C)cc1 ZINC000004388980 181105619 /nfs/dbraw/zinc/10/56/19/181105619.db2.gz RVYAOBRCMZFBAI-CTNGQTDRSA-N 0 0 318.420 4.205 50 30 DIEARN CSc1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1 ZINC000004517496 181118858 /nfs/dbraw/zinc/11/88/58/181118858.db2.gz KYCFEAKUDCPRIQ-UHFFFAOYSA-N 0 0 314.435 4.083 50 30 DIEARN C=CCn1c(-c2ccccc2)cs/c1=N\c1cccc(O)c1 ZINC000004567484 181125459 /nfs/dbraw/zinc/12/54/59/181125459.db2.gz DWEOVTGGSQLAMG-HNENSFHCSA-N 0 0 308.406 4.341 50 30 DIEARN CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000004666383 181134259 /nfs/dbraw/zinc/13/42/59/181134259.db2.gz HNVJCMTVOHZFQX-HNNXBMFYSA-N 0 0 306.409 4.499 50 30 DIEARN CCc1c(C)nc(SCCOc2ccccc2)c(C#N)c1C ZINC000004620376 181130295 /nfs/dbraw/zinc/13/02/95/181130295.db2.gz AAEAWLCVAIUTBJ-UHFFFAOYSA-N 0 0 312.438 4.304 50 30 DIEARN COc1ccc(/C=N/c2c(N)sc3nc(C)cc(C)c32)cc1 ZINC000004707384 181140685 /nfs/dbraw/zinc/14/06/85/181140685.db2.gz VSNRQPCAPYJZAY-DJKKODMXSA-N 0 0 311.410 4.255 50 30 DIEARN N#CCOc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl ZINC000004747512 181147699 /nfs/dbraw/zinc/14/76/99/181147699.db2.gz TWITZKUIUDCAJN-UHFFFAOYSA-N 0 0 311.724 4.016 50 30 DIEARN Cc1noc(/C=C/c2ccc(-c3ccccc3C#N)o2)c1[N+](=O)[O-] ZINC000004753577 181148534 /nfs/dbraw/zinc/14/85/34/181148534.db2.gz IREAEIFTBGZXCU-VQHVLOKHSA-N 0 0 321.292 4.193 50 30 DIEARN Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)cc1Cl ZINC000004754034 181148544 /nfs/dbraw/zinc/14/85/44/181148544.db2.gz ZTGHPXIQAQTMOD-VOTSOKGWSA-N 0 0 309.196 4.240 50 30 DIEARN CC(C)(C)c1cnnn1-c1ccc(C(=O)/C=C\c2ccco2)cc1 ZINC000004756168 181148907 /nfs/dbraw/zinc/14/89/07/181148907.db2.gz DROZZXPSFXWSTJ-KHPPLWFESA-N 0 0 321.380 4.054 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000004841414 181161074 /nfs/dbraw/zinc/16/10/74/181161074.db2.gz HIUXKDAWPZQFCC-UHFFFAOYSA-N 0 0 317.772 4.166 50 30 DIEARN N#Cc1nc(/C=C/c2cccs2)oc1NCc1ccccc1 ZINC000004834472 181159348 /nfs/dbraw/zinc/15/93/48/181159348.db2.gz XPLXZWQQHNNFBQ-CMDGGOBGSA-N 0 0 307.378 4.390 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 ZINC000004841945 181161536 /nfs/dbraw/zinc/16/15/36/181161536.db2.gz SZDPITFQYRPANF-UHFFFAOYSA-N 0 0 301.773 4.466 50 30 DIEARN Clc1nnc(N=NCc2c[nH]c3ccccc23)c2ccccc12 ZINC000004860534 181164383 /nfs/dbraw/zinc/16/43/83/181164383.db2.gz VVKVPKPEZNPEQU-KEBDBYFISA-N 0 0 321.771 4.211 50 30 DIEARN CC(=NNc1cccc2cccnc21)c1cc([N+](=O)[O-])cs1 ZINC000005008807 181189777 /nfs/dbraw/zinc/18/97/77/181189777.db2.gz ORFYGOKVCZMIMP-LICLKQGHSA-N 0 0 312.354 4.041 50 30 DIEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000005005824 181188984 /nfs/dbraw/zinc/18/89/84/181188984.db2.gz BALCTZMWXPOBMA-LZYBPNLTSA-N 0 0 310.140 4.348 50 30 DIEARN COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 ZINC000005068489 181200723 /nfs/dbraw/zinc/20/07/23/181200723.db2.gz YKKLGUWECWKQPJ-JXMROGBWSA-N 0 0 317.182 4.354 50 30 DIEARN N#Cc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 ZINC000005127984 181207002 /nfs/dbraw/zinc/20/70/02/181207002.db2.gz MMQNHSGBOYXQNO-CMDGGOBGSA-N 0 0 312.166 4.217 50 30 DIEARN Cn1cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 ZINC000005137534 181207763 /nfs/dbraw/zinc/20/77/63/181207763.db2.gz UAPVHWLZAOVSTH-LJQANCHMSA-N 0 0 321.424 4.247 50 30 DIEARN COc1cccc(/C=C\C(=O)c2ccc(Cl)cc2)c1OC ZINC000005159577 181211827 /nfs/dbraw/zinc/21/18/27/181211827.db2.gz IKWVCXXTVVJGAS-FLIBITNWSA-N 0 0 302.757 4.253 50 30 DIEARN O=C1N/C(=N\c2ccc(Cl)cc2)S/C1=C\c1cccs1 ZINC000005177027 181213742 /nfs/dbraw/zinc/21/37/42/181213742.db2.gz QMQLANJWGGAENP-WQLSENKSSA-N 0 0 320.826 4.293 50 30 DIEARN CCOc1ccc2[nH]c(SCc3ccccc3C#N)nc2c1 ZINC000005267459 181224597 /nfs/dbraw/zinc/22/45/97/181224597.db2.gz GUMKUJRANQWHRY-UHFFFAOYSA-N 0 0 309.394 4.126 50 30 DIEARN O=C1S[C@@H](/C=N/OCc2ccc(Cl)cc2)c2ccccc21 ZINC000005280298 181225553 /nfs/dbraw/zinc/22/55/53/181225553.db2.gz XKRXGSYISDZXLY-UPAIAECRSA-N 0 0 317.797 4.471 50 30 DIEARN COc1cccc(/C=N/c2ccc(C)cc2Br)c1O ZINC000005288180 181226554 /nfs/dbraw/zinc/22/65/54/181226554.db2.gz KWCZPQIPJMVSTQ-RQZCQDPDSA-N 0 0 320.186 4.222 50 30 DIEARN Cc1nnc(SCc2ccc(C#N)cc2)n1-c1cccc(C)c1 ZINC000005359513 181234372 /nfs/dbraw/zinc/23/43/72/181234372.db2.gz NFUHHAOVHFOIDX-UHFFFAOYSA-N 0 0 320.421 4.048 50 30 DIEARN COc1cccc(/C(=N/O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c1 ZINC000005527404 181253606 /nfs/dbraw/zinc/25/36/06/181253606.db2.gz DRMZBSXFRAHMSU-ONZJVTRZSA-N 0 0 301.773 4.331 50 30 DIEARN Cc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)s1 ZINC000005531871 181254616 /nfs/dbraw/zinc/25/46/16/181254616.db2.gz LDWZDMHETMINHK-ZROIWOOFSA-N 0 0 314.435 4.257 50 30 DIEARN CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(C#N)c1 ZINC000005510259 181251477 /nfs/dbraw/zinc/25/14/77/181251477.db2.gz KRIFDTHPVQGANJ-UHFFFAOYSA-N 0 0 319.191 4.137 50 30 DIEARN CC(N[C@@H]1CCC[C@@H]1Cc1ccco1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000005638427 181267245 /nfs/dbraw/zinc/26/72/45/181267245.db2.gz OUDJFFXQVMRUTG-ZEXMIDFDSA-N 0 0 313.441 4.099 50 30 biogenic DIEARN Cc1nc(C(=O)Nc2nccs2)cc2c3ccccc3[nH]c21 ZINC000005730241 181277599 /nfs/dbraw/zinc/27/75/99/181277599.db2.gz GJXAXJWMJWMUJZ-UHFFFAOYSA-N 0 0 308.366 4.117 50 30 DIEARN O=[N+]([O-])c1ccc(N=NC2CCCC[C@H]2c2ccccn2)cc1 ZINC000086041028 192546929 /nfs/dbraw/zinc/54/69/29/192546929.db2.gz IIJFBNOBHYARNW-WATITHJCSA-N 0 0 310.357 4.116 50 30 DIEARN Cc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1 ZINC000005862791 181291370 /nfs/dbraw/zinc/29/13/70/181291370.db2.gz DZJBFFPBQIETCQ-UHFFFAOYSA-N 0 0 307.378 4.209 50 30 DIEARN COc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc1O ZINC000006433141 181340629 /nfs/dbraw/zinc/34/06/29/181340629.db2.gz CCXWVJMCZMIFKJ-XBXARRHUSA-N 0 0 322.282 4.316 50 30 DIEARN COc1ccc(/C=C2\CCc3c4ccccc4[nH]c3C2=O)cc1 ZINC000006457579 181342574 /nfs/dbraw/zinc/34/25/74/181342574.db2.gz QEKKYPTULUODJY-WYMLVPIESA-N 0 0 303.361 4.389 50 30 DIEARN Cc1c(C(=O)c2ccc(C)cc2)c2ccccn2c1CCC#N ZINC000006550086 181353017 /nfs/dbraw/zinc/35/30/17/181353017.db2.gz TUHVKZZSJNWSQB-UHFFFAOYSA-N 0 0 302.377 4.243 50 30 DIEARN C=CCn1c(=S)[nH]nc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000006603563 181359992 /nfs/dbraw/zinc/35/99/92/181359992.db2.gz DPLPWLUXCYLNCG-SNVBAGLBSA-N 0 0 305.472 4.370 50 30 DIEARN N#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1 ZINC000006602134 181360018 /nfs/dbraw/zinc/36/00/18/181360018.db2.gz QEEOCPSBEZMGPP-UHFFFAOYSA-N 0 0 312.372 4.405 50 30 DIEARN CCNC(=S)Nc1cc2oc3ccccc3c2cc1OC ZINC000006630247 181363282 /nfs/dbraw/zinc/36/32/82/181363282.db2.gz ZTKHNLMNWGJUHR-UHFFFAOYSA-N 0 0 300.383 4.312 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccc(SC(F)F)cc2)c1 ZINC000006647316 181364334 /nfs/dbraw/zinc/36/43/34/181364334.db2.gz MHQHAGWNDVGOHK-UHFFFAOYSA-N 0 0 304.321 4.125 50 30 DIEARN C=CCn1c(COc2cc(C)ccc2C(C)C)n[nH]c1=S ZINC000006707661 181375874 /nfs/dbraw/zinc/37/58/74/181375874.db2.gz WWGVXZQSAWLTFC-UHFFFAOYSA-N 0 0 303.431 4.138 50 30 DIEARN N#Cc1cnn2c(NC3CCCCC3)c(-c3ccccc3F)[nH]c12 ZINC000006768475 181385522 /nfs/dbraw/zinc/38/55/22/181385522.db2.gz AYSCKDSCLFVJIV-UHFFFAOYSA-N 0 0 323.375 4.085 50 30 DIEARN COc1cc(/C=C/c2ccc3ccccc3n2)ccc1OCC#N ZINC000006784573 181387957 /nfs/dbraw/zinc/38/79/57/181387957.db2.gz CBJMDSOQPCRBBS-RMKNXTFCSA-N 0 0 316.360 4.316 50 30 DIEARN Cc1cccc(C)c1/N=C1\NN=C(c2ccccc2F)CS1 ZINC000007239008 181448531 /nfs/dbraw/zinc/44/85/31/181448531.db2.gz BCXCYJYIXVGFHV-UHFFFAOYSA-N 0 0 313.401 4.171 50 30 aggregator DIEARN C=CCNc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1 ZINC000263640077 203487908 /nfs/dbraw/zinc/48/79/08/203487908.db2.gz WMYAEHVMHBHCMS-UHFFFAOYSA-N 0 0 319.739 4.475 50 30 DIEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NCc1ccco1 ZINC000096346458 193615042 /nfs/dbraw/zinc/61/50/42/193615042.db2.gz OMEYIFJHBPDWOT-HUUCEWRRSA-N 0 0 305.337 4.022 50 30 DIEARN CCc1cccc(C)c1Nc1nnc(SCCC#N)s1 ZINC000008355732 181551366 /nfs/dbraw/zinc/55/13/66/181551366.db2.gz QMDLRUURLGEFCP-UHFFFAOYSA-N 0 0 304.444 4.158 50 30 DIEARN COc1ccc(NC(=S)NCCCc2ccccc2)cc1 ZINC000008684378 181572686 /nfs/dbraw/zinc/57/26/86/181572686.db2.gz XMZWWHFSZISQEY-UHFFFAOYSA-N 0 0 300.427 4.026 50 30 DIEARN N#Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 ZINC000008830910 181587667 /nfs/dbraw/zinc/58/76/67/181587667.db2.gz XDURZTBVJYRMOV-UHFFFAOYSA-N 0 0 324.723 4.086 50 30 DIEARN N#Cc1cccnc1Oc1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000009470960 181623547 /nfs/dbraw/zinc/62/35/47/181623547.db2.gz JDZKZSICZZYTKU-UHFFFAOYSA-N 0 0 318.307 4.116 50 30 DIEARN N#Cc1ccsc1NC(=O)c1ccccc1Cc1ccccc1 ZINC000009502194 181625468 /nfs/dbraw/zinc/62/54/68/181625468.db2.gz HIUIXWUIUNINAO-UHFFFAOYSA-N 0 0 318.401 4.463 50 30 DIEARN Cn1cc(/C=C/C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1 ZINC000012770032 181795202 /nfs/dbraw/zinc/79/52/02/181795202.db2.gz NSPJKOPQJRJIAN-FARCUNLSSA-N 0 0 312.369 4.184 50 30 DIEARN N#Cc1cccc(/C=C(\Cl)c2nc(-c3ccsc3)no2)c1 ZINC000013004636 181821379 /nfs/dbraw/zinc/82/13/79/181821379.db2.gz FYBWVAWMNNZPKI-QPEQYQDCSA-N 0 0 313.769 4.407 50 30 DIEARN CCCN1C/C(=C\c2ccccc2)C(=O)/C(=C\c2ccccc2)C1 ZINC000013477258 181854968 /nfs/dbraw/zinc/85/49/68/181854968.db2.gz PYSJHLKVOITXQC-TVGQLCNQSA-N 0 0 317.432 4.448 50 30 DIEARN Cc1[nH]c2ccccc2c1/C=N/NC(=S)Nc1ccc(C)cc1 ZINC000013545690 181860294 /nfs/dbraw/zinc/86/02/94/181860294.db2.gz MSUCOQSYLBQWCR-YBFXNURJSA-N 0 0 322.437 4.105 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(Cl)cc3)nc2C#N)C1 ZINC000013619040 181869464 /nfs/dbraw/zinc/86/94/64/181869464.db2.gz HUDPFMYGLYMHEG-TXEJJXNPSA-N 0 0 315.804 4.349 50 30 DIEARN COc1cc2ncc(C#N)c(Nc3ccc(F)cc3)c2cc1OC ZINC000013812932 181900360 /nfs/dbraw/zinc/90/03/60/181900360.db2.gz PICBGXSASXFIAL-UHFFFAOYSA-N 0 0 323.327 4.006 50 30 DIEARN CCn1cnnc1SCc1ccc(-c2ccccc2C#N)cc1 ZINC000014185358 181934341 /nfs/dbraw/zinc/93/43/41/181934341.db2.gz GQTWZWHWBZCOSM-UHFFFAOYSA-N 0 0 320.421 4.129 50 30 DIEARN N#Cc1ccc(NC(=O)c2ccccc2OC(F)F)cc1Cl ZINC000014686062 181965313 /nfs/dbraw/zinc/96/53/13/181965313.db2.gz LQUDAYGYOXXPDE-UHFFFAOYSA-N 0 0 322.698 4.065 50 30 DIEARN C=CCn1c2ccccc2nc1[C@H](C)NC(=O)c1ccccc1C ZINC000015920515 182024789 /nfs/dbraw/zinc/02/47/89/182024789.db2.gz JUUPLVUHMDVRTD-HNNXBMFYSA-N 0 0 319.408 4.022 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(Cl)cc2F)cc1 ZINC000016216152 182037547 /nfs/dbraw/zinc/03/75/47/182037547.db2.gz PEISTUARQFOCKN-CMDGGOBGSA-N 0 0 305.736 4.296 50 30 DIEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3cccc(F)c3)S2)cc1 ZINC000016661705 182057014 /nfs/dbraw/zinc/05/70/14/182057014.db2.gz UIMDFKNBCMIBJZ-GDNBJRDFSA-N 0 0 312.369 4.026 50 30 DIEARN O=C1CCCCC1=NNc1ccc(OC2CCCCC2)cc1 ZINC000018069185 182092321 /nfs/dbraw/zinc/09/23/21/182092321.db2.gz GQVYKYQRLHVBBO-JZJYNLBNSA-N 0 0 300.402 4.309 50 30 DIEARN CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C ZINC000018123226 182093809 /nfs/dbraw/zinc/09/38/09/182093809.db2.gz JTIMPGYJTJYYHQ-GFCCVEGCSA-N 0 0 309.413 4.108 50 30 DIEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1c[nH]c2ccccc12 ZINC000018996447 182103263 /nfs/dbraw/zinc/10/32/63/182103263.db2.gz SIKRWMQLXWFFLY-MHWRWJLKSA-N 0 0 319.389 4.060 50 30 DIEARN CC1=C(C(=O)c2ccccc2)CC(C(=O)c2ccccc2)=C(C)N1 ZINC000018156261 182095346 /nfs/dbraw/zinc/09/53/46/182095346.db2.gz XOXDXSCLGAGLPN-UHFFFAOYSA-N 0 0 317.388 4.294 50 30 DIEARN N#CCc1sc2nc(-c3ccco3)cc(C(F)(F)F)c2c1N ZINC000019074868 182103672 /nfs/dbraw/zinc/10/36/72/182103672.db2.gz JBTKQOVHMDCGHD-UHFFFAOYSA-N 0 0 323.299 4.223 50 30 DIEARN CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C ZINC000019812347 182152764 /nfs/dbraw/zinc/15/27/64/182152764.db2.gz GNXOVJZWIGMFTM-ZDUSSCGKSA-N 0 0 322.456 4.166 50 30 DIEARN CCCCNc1nc(SC)nc(-c2ccc(C)cc2)c1C#N ZINC000019820643 182154350 /nfs/dbraw/zinc/15/43/50/182154350.db2.gz PLRPBIUDVDAFRE-UHFFFAOYSA-N 0 0 312.442 4.258 50 30 DIEARN Cc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000019854760 182157667 /nfs/dbraw/zinc/15/76/67/182157667.db2.gz GSIWVCZWHKCYRK-AYRZQKSOSA-N 0 0 317.432 4.285 50 30 DIEARN Cc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000020158961 182194011 /nfs/dbraw/zinc/19/40/11/182194011.db2.gz JLIAFBWUJUWJGZ-UHFFFAOYSA-N 0 0 324.449 4.378 50 30 DIEARN C#CCN(Cc1ccco1)Cc1nc(-c2ccccc2F)oc1C ZINC000020455831 182219474 /nfs/dbraw/zinc/21/94/74/182219474.db2.gz UOOWWUASUMMVRM-UHFFFAOYSA-N 0 0 324.355 4.018 50 30 DIEARN C=C(C)CSc1nc(N2CCCC2)c2c(c1C#N)CCCC2 ZINC000020573104 182234385 /nfs/dbraw/zinc/23/43/85/182234385.db2.gz JKUMYMMRXAFFIB-UHFFFAOYSA-N 0 0 313.470 4.100 50 30 DIEARN CC(C)Cc1nc(NCc2ccccn2)c(C#N)c2c1CCCC2 ZINC000020591121 182235991 /nfs/dbraw/zinc/23/59/91/182235991.db2.gz OLTUYGVNTDFWCQ-UHFFFAOYSA-N 0 0 320.440 4.038 50 30 DIEARN C=CC/N=C/c1c2c(sc1NC(=O)c1ccccc1)CCCC2 ZINC000097797801 193759138 /nfs/dbraw/zinc/75/91/38/193759138.db2.gz AGQRKIATRCWOHR-DEDYPNTBSA-N 0 0 324.449 4.484 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)C(C#N)(C#N)[C@H](c1cccs1)CC2=O ZINC000022034786 182305592 /nfs/dbraw/zinc/30/55/92/182305592.db2.gz UQMROXWRKLGSEL-NSHDSACASA-N 0 0 324.405 4.006 50 30 DIEARN O=C(C[C@H]1C=CCC1)Nc1cccc(C#Cc2cccs2)c1 ZINC000022528536 182325090 /nfs/dbraw/zinc/32/50/90/182325090.db2.gz PJEZMUQPDQNWNN-HNNXBMFYSA-N 0 0 307.418 4.443 50 30 DIEARN Cc1noc(C)c1CON=C1c2ccccc2-c2ccccc21 ZINC000023658758 182365446 /nfs/dbraw/zinc/36/54/46/182365446.db2.gz CLUMTADTFSGYKW-UHFFFAOYSA-N 0 0 304.349 4.241 50 30 DIEARN C#CCCCC(=O)N1Cc2ccccc2C[C@@H]1c1ccccc1 ZINC000192358595 335027607 /nfs/dbraw/zinc/02/76/07/335027607.db2.gz GODUFMRHOYPGQQ-HXUWFJFHSA-N 0 0 303.405 4.116 50 30 DIEARN N#Cc1c(NC(=O)Nc2ccc(Cl)cc2)cn2ccccc12 ZINC000028047849 182506285 /nfs/dbraw/zinc/50/62/85/182506285.db2.gz WIDGLGZBUYOCPZ-UHFFFAOYSA-N 0 0 310.744 4.108 50 30 DIEARN COc1cccc(C(=O)/C=C/c2csc(Br)c2)c1 ZINC000031823895 182625853 /nfs/dbraw/zinc/62/58/53/182625853.db2.gz RLTXCTIVZDYHBR-AATRIKPKSA-N 0 0 323.211 4.415 50 30 DIEARN C=CCNC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000038671391 183006551 /nfs/dbraw/zinc/00/65/51/183006551.db2.gz MZXUIASFZGHFJO-UHFFFAOYSA-N 0 0 309.394 4.271 50 30 DIEARN COc1ccc2cc(C(=O)/C=C/c3c(C)n[nH]c3C)ccc2c1 ZINC000040114060 183036826 /nfs/dbraw/zinc/03/68/26/183036826.db2.gz GKLRLRUIHRZXBU-CMDGGOBGSA-N 0 0 306.365 4.084 50 30 DIEARN N#CCCCSc1nc2cc(Cl)c3cccnc3c2o1 ZINC000040544882 183099213 /nfs/dbraw/zinc/09/92/13/183099213.db2.gz RUZUUVLDJSNLPQ-UHFFFAOYSA-N 0 0 303.774 4.425 50 30 DIEARN C[C@H]1CCCCCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 ZINC000043761586 183384987 /nfs/dbraw/zinc/38/49/87/183384987.db2.gz XZLKSMQIQGGRKJ-SPSOFYIISA-N 0 0 320.349 4.261 50 30 DIEARN COc1ccc(-c2cnc(SCC#N)n2-c2ccccc2)cc1 ZINC000044085323 183394505 /nfs/dbraw/zinc/39/45/05/183394505.db2.gz YVVJYYWGVTVWIZ-UHFFFAOYSA-N 0 0 321.405 4.164 50 30 DIEARN Cc1cc(-c2noc([C@@H](C)Oc3ccccc3C#N)n2)ccc1F ZINC000109557220 194273913 /nfs/dbraw/zinc/27/39/13/194273913.db2.gz AUAWQJQBENWOSN-GFCCVEGCSA-N 0 0 323.327 4.196 50 30 DIEARN CCc1cccc(C)c1NC(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319081 183823082 /nfs/dbraw/zinc/82/30/82/183823082.db2.gz HNWBMZAJSUCERE-UHFFFAOYSA-N 0 0 317.392 4.023 50 30 DIEARN C=CCS[C@H](C)C(=O)N(Cc1ccc(SC)cc1)C1CC1 ZINC000055041979 183959049 /nfs/dbraw/zinc/95/90/49/183959049.db2.gz QZWMLGWKNNYXSN-CYBMUJFWSA-N 0 0 321.511 4.207 50 30 DIEARN Oc1ccc(Br)cc1/C=N/Cc1ccc(Cl)cc1 ZINC000057411920 184037517 /nfs/dbraw/zinc/03/75/17/184037517.db2.gz GXSHHUSDBYJTQW-RQZCQDPDSA-N 0 0 324.605 4.427 50 30 DIEARN N#C[C@@H](Cc1cccs1)C(=O)Nc1cccc2ccccc21 ZINC000057523392 184040768 /nfs/dbraw/zinc/04/07/68/184040768.db2.gz MUXLDKADABDPBZ-CQSZACIVSA-N 0 0 306.390 4.222 50 30 DIEARN CCn1nc(C)c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c1C ZINC000060370830 184146912 /nfs/dbraw/zinc/14/69/12/184146912.db2.gz UYSFQIXQSCHEMC-CMDGGOBGSA-N 0 0 322.330 4.435 50 30 DIEARN O=C(/C=C/c1nccn1CC(F)(F)F)c1ccc(Cl)s1 ZINC000060376212 184147596 /nfs/dbraw/zinc/14/75/96/184147596.db2.gz DEVJCUPWRKVTHB-DAFODLJHSA-N 0 0 320.723 4.056 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2Nc1cc(C)cc(C)c1 ZINC000064438703 184296935 /nfs/dbraw/zinc/29/69/35/184296935.db2.gz OAQISDVDCZIGQL-UHFFFAOYSA-N 0 0 303.365 4.476 50 30 DIEARN CCOc1ccc(Nc2c(C#N)cnc3ccc(OC)cc32)cc1 ZINC000064438791 184296999 /nfs/dbraw/zinc/29/69/99/184296999.db2.gz LKVZBVWARVACTN-UHFFFAOYSA-N 0 0 319.364 4.257 50 30 DIEARN C[C@H](c1nc2ccccc2s1)N(C)Cc1ccc(C#N)cc1 ZINC000065514117 184357916 /nfs/dbraw/zinc/35/79/16/184357916.db2.gz ABUSSGSPYFQGAA-CYBMUJFWSA-N 0 0 307.422 4.361 50 30 DIEARN CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CC(C)C ZINC000000106680 256511442 /nfs/dbraw/zinc/51/14/42/256511442.db2.gz CINIXWVGHGMLHU-UHFFFAOYSA-N 0 0 307.393 4.141 50 30 DIEARN C=CCN(Cc1ccccc1C)C(=O)c1cccc2cnccc21 ZINC000055153379 256537587 /nfs/dbraw/zinc/53/75/87/256537587.db2.gz SREDPWDQSSGKJJ-UHFFFAOYSA-N 0 0 316.404 4.372 50 30 DIEARN CCOC(=O)C(O)=CC(=O)c1ccc2cc3ccccc3cc2c1 ZINC000100246771 256561753 /nfs/dbraw/zinc/56/17/53/256561753.db2.gz DNKGMGIKGAYBGQ-UNOMPAQXSA-N 0 0 320.344 4.181 50 30 DIEARN CCC(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000100930740 256566435 /nfs/dbraw/zinc/56/64/35/256566435.db2.gz WZFOYJQXRXGQTM-UHFFFAOYSA-N 0 0 320.429 4.415 50 30 DIEARN Cc1ccc([C@@H]2SC(=O)N=C3c4ccccc4C(=O)C32)cc1C ZINC000101078573 256567987 /nfs/dbraw/zinc/56/79/87/256567987.db2.gz NAQDFTWFOQGAGA-SFHVURJKSA-N 0 0 321.401 4.409 50 30 DIEARN O=C1c2ccccc2SC1=C1Nc2cc(Cl)ccc2O1 ZINC000105490842 256580917 /nfs/dbraw/zinc/58/09/17/256580917.db2.gz VNOGBLYVVDEKEZ-CCEZHUSRSA-N 0 0 301.754 4.302 50 30 DIEARN O=C(Nc1nccs1)c1ccccc1N=Cc1ccccc1 ZINC000252609513 256614189 /nfs/dbraw/zinc/61/41/89/256614189.db2.gz HTSNQNUYEJFXKJ-UHFFFAOYSA-N 0 0 307.378 4.146 50 30 DIEARN CC(=NOC(=O)Nc1ccccc1)c1sc(=S)n(C)c1C ZINC000524734975 257213116 /nfs/dbraw/zinc/21/31/16/257213116.db2.gz WJRZLLFTHKQBEZ-CXUHLZMHSA-N 0 0 321.427 4.097 50 30 DIEARN Cc1oc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000100251807 257272625 /nfs/dbraw/zinc/27/26/25/257272625.db2.gz LZHXTZAVKJBUOV-REZTVBANSA-N 0 0 303.705 4.080 50 30 DIEARN N#CCC[C@H](C#N)CN1CCC(F)(c2cccc(Cl)c2)CC1 ZINC000376384335 257235339 /nfs/dbraw/zinc/23/53/39/257235339.db2.gz IETTZVBIYDMFLS-CQSZACIVSA-N 0 0 319.811 4.044 50 30 DIEARN O=C1c2c(c(Cl)ccc2Cl)O/C1=C\c1cccc(O)c1 ZINC000299738313 257256448 /nfs/dbraw/zinc/25/64/48/257256448.db2.gz TWRCRYLWKVHZSQ-GHXNOFRVSA-N 0 0 307.132 4.315 50 30 DIEARN C[C@@H]1CCCN(c2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)C1 ZINC000238881494 257260174 /nfs/dbraw/zinc/26/01/74/257260174.db2.gz AEMSKRBPUUATEC-KBMXLJTQSA-N 0 0 307.397 4.054 50 30 DIEARN O=C(Nc1ccc(OCC(F)(F)F)c(Cl)c1)[C@H]1CCCO1 ZINC000330033045 257260612 /nfs/dbraw/zinc/26/06/12/257260612.db2.gz VUAIHIIQLBPAIW-LLVKDONJSA-N 0 0 323.698 4.048 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)[C@@H](C)CCC3 ZINC000000509654 257262729 /nfs/dbraw/zinc/26/27/29/257262729.db2.gz BNPLWRPYWWALGY-VIFPVBQESA-N 0 0 305.472 4.382 50 30 DIEARN C=CCCC(=O)NCc1cccnc1Oc1c(C)cccc1C ZINC000012309074 257263374 /nfs/dbraw/zinc/26/33/74/257263374.db2.gz PCKXULMGSRKRID-UHFFFAOYSA-N 0 0 310.397 4.073 50 30 DIEARN C=CCn1c(=S)[nH]nc1COc1ccc(Cl)cc1Cl ZINC000005817010 257265699 /nfs/dbraw/zinc/26/56/99/257265699.db2.gz PKODNQAVENEOML-UHFFFAOYSA-N 0 0 316.213 4.012 50 30 DIEARN O=C(NCc1ccc2ccccc2n1)c1sccc1Cl ZINC000328591408 257265725 /nfs/dbraw/zinc/26/57/25/257265725.db2.gz ISIIYOOCWJJCTE-UHFFFAOYSA-N 0 0 302.786 4.455 50 30 DIEARN C=C(Cl)CSc1nnc(Nc2cccc(OC)c2)s1 ZINC000003418156 257265726 /nfs/dbraw/zinc/26/57/26/257265726.db2.gz JQBSOJFCZDQXHK-UHFFFAOYSA-N 0 0 313.835 4.135 50 30 DIEARN CC[C@@H](O)C(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1 ZINC000328590336 257265755 /nfs/dbraw/zinc/26/57/55/257265755.db2.gz DKPZZKWLDBIQNQ-CYBMUJFWSA-N 0 0 324.833 4.055 50 30 DIEARN C#CC(CC)(CC)NC(=O)COc1ccccc1-c1ccccc1 ZINC000006602487 257266106 /nfs/dbraw/zinc/26/61/06/257266106.db2.gz ROEWCFXGVGWQFN-UHFFFAOYSA-N 0 0 321.420 4.041 50 30 DIEARN C[C@H](C(=O)[C@@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl ZINC000071892390 184890585 /nfs/dbraw/zinc/89/05/85/184890585.db2.gz WMKQLFZFCXZRIP-QWRGUYRKSA-N 0 0 319.191 4.368 50 30 DIEARN C[C@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl ZINC000071892394 184890620 /nfs/dbraw/zinc/89/06/20/184890620.db2.gz WMKQLFZFCXZRIP-WDEREUQCSA-N 0 0 319.191 4.368 50 30 DIEARN O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2c1ccccc1 ZINC000004340082 134460551 /nfs/dbraw/zinc/46/05/51/134460551.db2.gz OSBAJDNOTYNOIB-QGZVFWFLSA-N 0 0 317.388 4.214 50 30 DIEARN N#CCCCC(=O)N[C@@H](c1ccsc1)c1ccc(Cl)cc1 ZINC000292320148 335088322 /nfs/dbraw/zinc/08/83/22/335088322.db2.gz MHCVANVWFUWOQH-MRXNPFEDSA-N 0 0 318.829 4.301 50 30 DIEARN Cc1nc(-c2ccccc2)ccc1C(=O)Oc1ccc(C#N)cc1 ZINC000018185524 331577685 /nfs/dbraw/zinc/57/76/85/331577685.db2.gz ADWUHQMDNSNSAH-UHFFFAOYSA-N 0 0 314.344 4.148 50 30 DIEARN CCc1cc(C#N)c(NC(=O)CCc2ccccc2Cl)s1 ZINC000040157071 331680976 /nfs/dbraw/zinc/68/09/76/331680976.db2.gz FGNAOEQAHXTKPJ-UHFFFAOYSA-N 0 0 318.829 4.407 50 30 DIEARN COc1ccc(C(=O)/C=C\c2cccc(Cl)c2)c(OC)c1 ZINC000032205551 337355737 /nfs/dbraw/zinc/35/57/37/337355737.db2.gz XLVBMVAQISLZON-TWGQIWQCSA-N 0 0 302.757 4.253 50 30 DIEARN O=C(/C=C\c1ccc(OCc2cscn2)cc1)c1cccnc1 ZINC000096812615 337940698 /nfs/dbraw/zinc/94/06/98/337940698.db2.gz RCFHYWQPIWNYFW-YVMONPNESA-N 0 0 322.389 4.013 50 30 DIEARN C[C@@H](CC(=O)N(Cc1ccc(C#N)cc1)C1CC1)c1ccccc1 ZINC000193046599 340571906 /nfs/dbraw/zinc/57/19/06/340571906.db2.gz BOWRHWYXRLYXPC-INIZCTEOSA-N 0 0 318.420 4.243 50 30 DIEARN C#CCn1c2ccccc2nc1SCCOc1cccc(C)c1 ZINC000015833350 518345554 /nfs/dbraw/zinc/34/55/54/518345554.db2.gz UBKMFQQVDYKNKS-UHFFFAOYSA-N 0 0 322.433 4.149 50 30 DIEARN C#CCn1c2ccccc2nc1SCCOc1ccccc1C ZINC000015833302 518345849 /nfs/dbraw/zinc/34/58/49/518345849.db2.gz STZFSJUEKUXPMU-UHFFFAOYSA-N 0 0 322.433 4.149 50 30 DIEARN C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccccn1 ZINC000013528595 518377031 /nfs/dbraw/zinc/37/70/31/518377031.db2.gz IPXKRUCFNUYSKI-PXLXIMEGSA-N 0 0 301.393 4.118 50 30 DIEARN C=CCC1=C(C)[C@@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O ZINC000004417041 518689742 /nfs/dbraw/zinc/68/97/42/518689742.db2.gz ZCVAOQKBXKSDMS-BHYGNILZSA-N 0 0 302.414 4.002 50 30 in-man DIEARN C=CCc1cccc(CNc2nc3ccccc3n2CC)c1O ZINC000000099253 519143249 /nfs/dbraw/zinc/14/32/49/519143249.db2.gz PUPBYWMMENCATA-UHFFFAOYSA-N 0 0 307.397 4.102 50 30 DIEARN C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccco1 ZINC000000524006 519243553 /nfs/dbraw/zinc/24/35/53/519243553.db2.gz LNLQLACYYLLQPL-UHFFFAOYSA-N 0 0 315.373 4.156 50 30 DIEARN CCCOc1ccc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000033472219 520320245 /nfs/dbraw/zinc/32/02/45/520320245.db2.gz KJRZELUIWCUZIL-UITAMQMPSA-N 0 0 310.349 4.100 50 30 DIEARN CCOc1ccc(C(=O)C=CNc2ccc(OC)c(F)c2)cc1 ZINC000051318925 520872163 /nfs/dbraw/zinc/87/21/63/520872163.db2.gz AFHSQBRNDYKFCO-ZHACJKMWSA-N 0 0 315.344 4.042 50 30 DIEARN CCOc1ccccc1CN=Nc1nc2c(s1)C[C@@H](C)CC2 ZINC000031833852 521447548 /nfs/dbraw/zinc/44/75/48/521447548.db2.gz LCLUMQZWDOERIH-SJWFJVLYSA-N 0 0 315.442 4.113 50 30 DIEARN COc1ccc(C=NNc2cc(C)c3ccccc3n2)cc1OC ZINC000032606217 523457463 /nfs/dbraw/zinc/45/74/63/523457463.db2.gz VYTDRAKDBJFTNU-NDENLUEZSA-N 0 0 321.380 4.006 50 30 DIEARN Cc1ccc(-c2ccnc(-c3ccc(OCC#N)cc3)n2)cc1 ZINC000004014144 525761001 /nfs/dbraw/zinc/76/10/01/525761001.db2.gz QSKNONUGRYJPOT-UHFFFAOYSA-N 0 0 301.349 4.021 50 30 DIEARN Cc1ccc(-c2csc(N=NCc3ccccc3O)n2)cc1 ZINC000004675118 525781881 /nfs/dbraw/zinc/78/18/81/525781881.db2.gz LHQVRZOCDOARBH-VCHYOVAHSA-N 0 0 309.394 4.270 50 30 DIEARN Cc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1 ZINC000000147670 525966293 /nfs/dbraw/zinc/96/62/93/525966293.db2.gz UFQIDCRRRWJGBG-RGVLZGJSSA-N 0 0 322.437 4.069 50 30 DIEARN O=C(/C=C/c1csc(Br)c1)c1ccc(O)cc1 ZINC000031823856 527650179 /nfs/dbraw/zinc/65/01/79/527650179.db2.gz BYJUQBCXOVTDON-LZCJLJQNSA-N 0 0 309.184 4.112 50 30 DIEARN O=C(C=CNCC(=O)c1ccccc1)c1ccc2ccccc2c1 ZINC000017489035 527653309 /nfs/dbraw/zinc/65/33/09/527653309.db2.gz HAJANKFDMUFIOI-SEYXRHQNSA-N 0 0 315.372 4.009 50 30 DIEARN N#Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1Cl ZINC000000030757 563926464 /nfs/dbraw/zinc/92/64/64/563926464.db2.gz YMNVHZVFBKEIGT-UHFFFAOYSA-N 0 0 305.164 4.046 50 30 DIEARN CCOc1cccc(C(=O)Nc2sc(C)c(CC)c2C#N)c1 ZINC000002760825 563940701 /nfs/dbraw/zinc/94/07/01/563940701.db2.gz WMADVLGIXJTLDY-UHFFFAOYSA-N 0 0 314.410 4.142 50 30 DIEARN Cc1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1 ZINC000001300322 563280647 /nfs/dbraw/zinc/28/06/47/563280647.db2.gz LASITQBYGMVJNV-GZTJUZNOSA-N 0 0 300.431 4.179 50 30 DIEARN CC(C)(C)c1cc(NC=CC(=O)c2ccc(Cl)cc2)no1 ZINC000005613735 563330542 /nfs/dbraw/zinc/33/05/42/563330542.db2.gz RTPFXBXNGVVZEL-CMDGGOBGSA-N 0 0 304.777 4.434 50 30 DIEARN COc1cccc(/C=N/c2ccc(C)c(Br)c2)c1O ZINC000000046313 563211630 /nfs/dbraw/zinc/21/16/30/563211630.db2.gz DNNUZTPVKAIDPH-RQZCQDPDSA-N 0 0 320.186 4.222 50 30 DIEARN Cc1cccc(NC(=S)N/N=C/c2c(C)cc(C)cc2C)c1 ZINC000000065893 563212516 /nfs/dbraw/zinc/21/25/16/563212516.db2.gz VBETXSZJQJBNSF-YBFXNURJSA-N 0 0 311.454 4.241 50 30 DIEARN O=C(O/N=C/c1ccc(F)c(Cl)c1)c1ccc(Cl)cc1 ZINC000000106535 563218256 /nfs/dbraw/zinc/21/82/56/563218256.db2.gz BDVPZKIKHRICRK-QGMBQPNBSA-N 0 0 312.127 4.323 50 30 DIEARN C#CC(CC)(CC)/N=C/c1cc(Br)ccc1OCC ZINC000000136847 563222973 /nfs/dbraw/zinc/22/29/73/563222973.db2.gz HHXKQDJIRRNNII-LDADJPATSA-N 0 0 322.246 4.459 50 30 DIEARN Cc1cc(C)cc(NC=C2C(=O)CC(c3ccccc3)CC2=O)c1 ZINC000000226393 563231696 /nfs/dbraw/zinc/23/16/96/563231696.db2.gz VWTDJVILBMWATN-UHFFFAOYSA-N 0 0 319.404 4.315 50 30 DIEARN COc1cccc(/C=N/c2ccc(Br)cc2F)c1O ZINC000000255155 563234234 /nfs/dbraw/zinc/23/42/34/563234234.db2.gz UEMAVVYIYKHSAB-CAOOACKPSA-N 0 0 324.149 4.053 50 30 DIEARN Cc1cc(C=C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O ZINC000000378095 563247502 /nfs/dbraw/zinc/24/75/02/563247502.db2.gz CSMBPBIJWBORSR-UHFFFAOYSA-N 0 0 320.388 4.461 50 30 DIEARN CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21 ZINC000000378092 563247621 /nfs/dbraw/zinc/24/76/21/563247621.db2.gz CYSZMKSQBPQJOR-UHFFFAOYSA-N 0 0 306.361 4.240 50 30 DIEARN FC(F)(F)c1ccccc1/C=N/NC(=S)Nc1ccccc1 ZINC000000459496 563258447 /nfs/dbraw/zinc/25/84/47/563258447.db2.gz GGQAXIOEGPSWID-VXLYETTFSA-N 0 0 323.343 4.026 50 30 DIEARN COc1cc(NC2=CC(=O)CC(C)(C)C2)c(OC)cc1Cl ZINC000000466217 563259420 /nfs/dbraw/zinc/25/94/20/563259420.db2.gz LSHSDRMMMWUAQY-UHFFFAOYSA-N 0 0 309.793 4.042 50 30 DIEARN CCN(CC)c1ccc(C=Nc2ccc3[nH]c(C)nc3c2)cc1 ZINC000000494165 563263645 /nfs/dbraw/zinc/26/36/45/563263645.db2.gz UZLLTMVWECZZJA-DEDYPNTBSA-N 0 0 306.413 4.468 50 30 DIEARN Cc1ccc([C@H]2CC(=O)C=C(NCCc3ccccc3)C2)cc1 ZINC000000985295 563273795 /nfs/dbraw/zinc/27/37/95/563273795.db2.gz ALZVXGOQCYTHEU-LJQANCHMSA-N 0 0 305.421 4.158 50 30 DIEARN Cc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1 ZINC000001305691 563281131 /nfs/dbraw/zinc/28/11/31/563281131.db2.gz IRDCPVRMRJMJII-GZTJUZNOSA-N 0 0 300.431 4.179 50 30 DIEARN O=C1C=C(Nc2cc(Cl)ccc2Cl)c2ccccc2C1=O ZINC000001625325 563288269 /nfs/dbraw/zinc/28/82/69/563288269.db2.gz ZJYOWIHKEJINCK-UHFFFAOYSA-N 0 0 318.159 4.212 50 30 DIEARN Cc1cc(NC2=C(c3ccccc3)C(=O)c3ccccc32)no1 ZINC000002549878 563308574 /nfs/dbraw/zinc/30/85/74/563308574.db2.gz OOBYKCZRFXJFAX-UHFFFAOYSA-N 0 0 302.333 4.160 50 30 DIEARN CCCCCCCCCC=C1C(=O)C(OC)=C(OC)C(=O)C1C ZINC000002575028 563309694 /nfs/dbraw/zinc/30/96/94/563309694.db2.gz VMEGFMNVSYVVOM-UHFFFAOYSA-N 0 0 322.445 4.490 50 30 in-vivo DIEARN CC(=O)Nc1ccc(NC(C)=CC(=O)c2ccc(C)cc2)cc1 ZINC000002950357 563318403 /nfs/dbraw/zinc/31/84/03/563318403.db2.gz HXMXGCROLZZLDO-WYMLVPIESA-N 0 0 308.381 4.152 50 30 DIEARN COc1cccc(/C=N/c2ccc(Br)c(C)c2)c1O ZINC000003091500 563321864 /nfs/dbraw/zinc/32/18/64/563321864.db2.gz RZWGVAHBJCVNRX-RQZCQDPDSA-N 0 0 320.186 4.222 50 30 DIEARN COc1ccc(C(=O)C=C(C)Nc2ccc(F)cc2F)cc1 ZINC000005014150 563329177 /nfs/dbraw/zinc/32/91/77/563329177.db2.gz DJNXKHDWDZASPG-PKNBQFBNSA-N 0 0 303.308 4.172 50 30 DIEARN COc1ccc(OC)c(NC(C)=CC(=O)c2ccc(F)cc2)c1 ZINC000005816495 563330912 /nfs/dbraw/zinc/33/09/12/563330912.db2.gz UIPUGGHFAZGERF-ZRDIBKRKSA-N 0 0 315.344 4.042 50 30 DIEARN COc1ccc(OC)c(C(=O)/C=C/c2c(F)cccc2Cl)c1 ZINC000007015622 563336020 /nfs/dbraw/zinc/33/60/20/563336020.db2.gz RMNTVESZGDBHLH-BQYQJAHWSA-N 0 0 320.747 4.392 50 30 DIEARN COc1cccc(/C=C/C(=O)c2cccc(Cl)c2)c1OC ZINC000007743204 563342092 /nfs/dbraw/zinc/34/20/92/563342092.db2.gz FWPYHQJBOAOUNF-MDZDMXLPSA-N 0 0 302.757 4.253 50 30 DIEARN COc1ccc(CSC(=N)Nc2ccccc2Cl)cc1 ZINC000008536281 563347100 /nfs/dbraw/zinc/34/71/00/563347100.db2.gz SZLWEUWHEVPWJO-UHFFFAOYSA-N 0 0 306.818 4.228 50 30 DIEARN CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1cccc(C)c1 ZINC000012462772 563370094 /nfs/dbraw/zinc/37/00/94/563370094.db2.gz WREBXHGPZUZKIX-BOPFTXTBSA-N 0 0 309.390 4.178 50 30 DIEARN [N-]=[N+]=Nc1ccc(S(=O)(=O)c2ccc(N=[N+]=[N-])cc2)cc1 ZINC000012471026 563370143 /nfs/dbraw/zinc/37/01/43/563370143.db2.gz KRPUDHQXDFRBGF-UHFFFAOYSA-N 0 0 300.303 4.403 50 30 DIEARN Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn32)c1 ZINC000013137078 563379570 /nfs/dbraw/zinc/37/95/70/563379570.db2.gz XIGLYAHAKVWSOI-XDHOZWIPSA-N 0 0 303.321 4.051 50 30 DIEARN COc1ccc(CNC(=S)Nc2cc(C)ccc2C)cc1 ZINC000013479248 563382069 /nfs/dbraw/zinc/38/20/69/563382069.db2.gz RDYSORSIDQKYNP-UHFFFAOYSA-N 0 0 300.427 4.210 50 30 DIEARN Cc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1 ZINC000013482409 563382566 /nfs/dbraw/zinc/38/25/66/563382566.db2.gz HGMZLLBDBHCMRL-UHFFFAOYSA-N 0 0 309.438 4.417 50 30 DIEARN O=C1C[C@@H](c2ccc(F)cc2)CC2=Nc3ccccc3N=CC12 ZINC000013571448 563383495 /nfs/dbraw/zinc/38/34/95/563383495.db2.gz MMRYKQYJCSVKLC-ZDUSSCGKSA-N 0 0 306.340 4.354 50 30 DIEARN Cc1c(C(=O)Nc2ccccc2C#N)sc2cccc(F)c12 ZINC000032738584 563389432 /nfs/dbraw/zinc/38/94/32/563389432.db2.gz UVTCAVDSFJCKEZ-UHFFFAOYSA-N 0 0 310.353 4.473 50 30 DIEARN CSc1ncc(/C=N/N(c2ccccc2)c2ccccc2)cn1 ZINC000013957173 563393247 /nfs/dbraw/zinc/39/32/47/563393247.db2.gz BLMRAMFOFQAOHP-KGENOOAVSA-N 0 0 320.421 4.371 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)s1 ZINC000014011359 563394189 /nfs/dbraw/zinc/39/41/89/563394189.db2.gz LDWZDMHETMINHK-NTEUORMPSA-N 0 0 314.435 4.257 50 30 DIEARN Cc1sc(NC(=O)Nc2ccc(F)cc2C)c(C#N)c1C ZINC000032796789 563394684 /nfs/dbraw/zinc/39/46/84/563394684.db2.gz CQOMSPJTOPQNHQ-UHFFFAOYSA-N 0 0 303.362 4.328 50 30 DIEARN COc1ccc2cc(C#N)c(Nc3ccc(F)cc3F)nc2c1 ZINC000000269862 563413464 /nfs/dbraw/zinc/41/34/64/563413464.db2.gz ZVNYDEGWXMGXLO-UHFFFAOYSA-N 0 0 311.291 4.137 50 30 DIEARN C[C@@H]([NH2+]Cc1cccc(C#N)c1)c1cccc(C(F)(F)F)c1 ZINC000011035869 563433014 /nfs/dbraw/zinc/43/30/14/563433014.db2.gz MNLAQDCDJFHWIV-GFCCVEGCSA-N 0 0 304.315 4.428 50 30 DIEARN O=C(Sc1cccs1)c1cncc(C#Cc2ccccc2)c1 ZINC000003129130 563486142 /nfs/dbraw/zinc/48/61/42/563486142.db2.gz ISWHRHWITYSDAH-UHFFFAOYSA-N 0 0 321.426 4.475 50 30 DIEARN CCC1C/C(=C\c2cccnc2)C(=O)/C(=C\c2cccnc2)C1 ZINC000000070188 563521821 /nfs/dbraw/zinc/52/18/21/563521821.db2.gz MMBSCBVEHMETSA-VHVWWYSBSA-N 0 0 304.393 4.333 50 30 DIEARN O=C1c2ccccc2C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100407594 563527777 /nfs/dbraw/zinc/52/77/77/563527777.db2.gz JTXNVGMGDGKPRH-ZVBGSRNCSA-N 0 0 317.266 4.103 50 30 DIEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)o1 ZINC000095117745 563528926 /nfs/dbraw/zinc/52/89/26/563528926.db2.gz RWSPROWIPNJILK-OLZOCXBDSA-N 0 0 308.381 4.215 50 30 DIEARN C[C@]1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)O1 ZINC000100045342 563544912 /nfs/dbraw/zinc/54/49/12/563544912.db2.gz AWCLMRSGMJWGGT-ZCFIWIBFSA-N 0 0 300.120 4.273 50 30 DIEARN O=C(C=C(O)C1CC1)c1cccc(OCc2ccc(F)cc2)c1 ZINC000100469422 563550988 /nfs/dbraw/zinc/55/09/88/563550988.db2.gz HKSYHMSMBRXMFB-WQRHYEAKSA-N 0 0 312.340 4.439 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)NC(=S)[C@@H](C#N)C21CCCCC1 ZINC000100652141 563552463 /nfs/dbraw/zinc/55/24/63/563552463.db2.gz HJZYCOFRTLJCJY-LLVKDONJSA-N 0 0 302.443 4.062 50 30 DIEARN N#CC(=NNc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 ZINC000101016536 563555743 /nfs/dbraw/zinc/55/57/43/563555743.db2.gz ULSXMDLEBCCDJE-XSFVSMFZSA-N 0 0 318.163 4.168 50 30 DIEARN N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2)C1 ZINC000071762186 563557505 /nfs/dbraw/zinc/55/75/05/563557505.db2.gz IESVDQJREGDEGN-GOSISDBHSA-N 0 0 318.420 4.043 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C3C=Nc4ccccc4N=C3C2)cc1 ZINC000100128191 563564840 /nfs/dbraw/zinc/56/48/40/563564840.db2.gz MCUIWPVWSHJFMI-AWEZNQCLSA-N 0 0 318.376 4.224 50 30 DIEARN CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)c(C)c1 ZINC000000186136 563576875 /nfs/dbraw/zinc/57/68/75/563576875.db2.gz DXRWXXKVNYPFPW-WQRHYEAKSA-N 0 0 323.417 4.486 50 30 DIEARN CCc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1 ZINC000000226385 563579524 /nfs/dbraw/zinc/57/95/24/563579524.db2.gz NTYZSHZRPGIOBW-UHFFFAOYSA-N 0 0 319.404 4.261 50 30 DIEARN CC(=O)O/N=C(/C)c1cc(C(C)(C)C)cc2c1CCC2(C)C ZINC000000238722 563580232 /nfs/dbraw/zinc/58/02/32/563580232.db2.gz VDZKHCSNXACETC-NDENLUEZSA-N 0 0 301.430 4.495 50 30 DIEARN COc1cccc(/C=C2\CC[C@H](C3CCCC3)C2=O)c1OC ZINC000000247660 563581616 /nfs/dbraw/zinc/58/16/16/563581616.db2.gz QFCPGGBPTDDVEU-WCRPCQDQSA-N 0 0 300.398 4.257 50 30 DIEARN CC(=O)c1ccc(N=Cc2cc(Br)ccc2O)cc1 ZINC000000247918 563581734 /nfs/dbraw/zinc/58/17/34/563581734.db2.gz AVBACUOZMTULEC-RQZCQDPDSA-N 0 0 318.170 4.108 50 30 DIEARN COc1ccc(/C=C2\CC[C@@H](C3CCCC3)C2=O)c(OC)c1 ZINC000000247765 563581832 /nfs/dbraw/zinc/58/18/32/563581832.db2.gz HLTQDOZRLDHKBC-JMPLCFMRSA-N 0 0 300.398 4.257 50 30 DIEARN C=C(C)[C@H]1Cc2c(C)nn(-c3cc(C)c4ccccc4n3)c2C1 ZINC000000337350 563588765 /nfs/dbraw/zinc/58/87/65/563588765.db2.gz XPSPLKLANDQAJW-HNNXBMFYSA-N 0 0 303.409 4.328 50 30 DIEARN CCc1nc(SCc2nc3cc(C)ccc3[nH]2)c(C#N)cc1C ZINC000000377817 563591356 /nfs/dbraw/zinc/59/13/56/563591356.db2.gz JCZMUVXWDIHWSQ-UHFFFAOYSA-N 0 0 322.437 4.301 50 30 DIEARN Cc1ccc([C@@H]2SC(=O)N=C3c4ccccc4C(=O)C32)cc1 ZINC000100620193 563596733 /nfs/dbraw/zinc/59/67/33/563596733.db2.gz XQJCCIPREQEDJF-KRWDZBQOSA-N 0 0 307.374 4.100 50 30 DIEARN C=C1SC(Nc2ccc(OC(F)(F)F)cc2)=NC1(C)C ZINC000002562120 563597654 /nfs/dbraw/zinc/59/76/54/563597654.db2.gz UBCNRXXEUZIWGO-UHFFFAOYSA-N 0 0 302.321 4.392 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(C)c(Cl)c2)cc1 ZINC000100662036 563598292 /nfs/dbraw/zinc/59/82/92/563598292.db2.gz JOOYFBUUWARJDE-KTKRTIGZSA-N 0 0 301.773 4.466 50 30 DIEARN C=CCCCCCCCCC(=O)/N=C1/NC(=O)[C@@H](C(C)C)S1 ZINC000005499814 563622903 /nfs/dbraw/zinc/62/29/03/563622903.db2.gz FIWJUNMEZZYPRF-OAHLLOKOSA-N 0 0 324.490 4.063 50 30 DIEARN O=C1C=C(NCc2ccccc2)C[C@H](c2ccc(Cl)cc2)C1 ZINC000100239032 563629322 /nfs/dbraw/zinc/62/93/22/563629322.db2.gz VCMYAMGOMKBIBC-INIZCTEOSA-N 0 0 311.812 4.460 50 30 DIEARN Oc1ccccc1/C=N\[C@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000102586613 563660400 /nfs/dbraw/zinc/66/04/00/563660400.db2.gz BCYPKVNJMLMPFO-PWTJDBJKSA-N 0 0 317.388 4.286 50 30 DIEARN CN(C)c1ccc([C@H]2CC(=O)C=C(Nc3ccccc3N)C2)cc1 ZINC000102648566 563661240 /nfs/dbraw/zinc/66/12/40/563661240.db2.gz VZWFDGYYFHESAV-QJIFYWSCSA-N 0 0 321.424 4.427 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(C)c(C)c2)cc1OC ZINC000102810886 563663054 /nfs/dbraw/zinc/66/30/54/563663054.db2.gz BOSIDHYJPJVALH-KTKRTIGZSA-N 0 0 311.381 4.129 50 30 DIEARN C=CCn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21 ZINC000000539584 563667600 /nfs/dbraw/zinc/66/76/00/563667600.db2.gz GMMPUNFGYNZPMK-UHFFFAOYSA-N 0 0 320.783 4.486 50 30 DIEARN Cc1ccc(NC=CC(=O)c2ccc3c(c2)OCO3)cc1Cl ZINC000044842777 563684901 /nfs/dbraw/zinc/68/49/01/563684901.db2.gz ZHXDGMXUHLLXOH-VOTSOKGWSA-N 0 0 315.756 4.186 50 30 DIEARN O=C(C=CNc1cccc2c1CCCC2)c1ccc2c(c1)OCO2 ZINC000044842389 563684985 /nfs/dbraw/zinc/68/49/85/563684985.db2.gz VPJIUILYYDCTKC-ZHACJKMWSA-N 0 0 321.376 4.103 50 30 DIEARN CC(C)c1nc(OCc2ccccc2F)c(C#N)c2c1CCC2 ZINC000012324551 563713831 /nfs/dbraw/zinc/71/38/31/563713831.db2.gz HBQYSNCCOUGQTM-UHFFFAOYSA-N 0 0 310.372 4.283 50 30 DIEARN C=CCC(=O)Nc1cc(-c2ccccc2)nn1-c1cccc(F)c1 ZINC000085899416 563721722 /nfs/dbraw/zinc/72/17/22/563721722.db2.gz IVAOJKKQTMGQMW-UHFFFAOYSA-N 0 0 321.355 4.193 50 30 DIEARN C=CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 ZINC000002961132 563746434 /nfs/dbraw/zinc/74/64/34/563746434.db2.gz LJODNBOPFKVGII-UHFFFAOYSA-N 0 0 306.361 4.257 50 30 DIEARN COc1cccc(-n2cc(-c3ccc(Cl)cc3)c(C#N)c2N)c1 ZINC000015108237 563784935 /nfs/dbraw/zinc/78/49/35/563784935.db2.gz JYBCRTTXJHYKPG-UHFFFAOYSA-N 0 0 323.783 4.260 50 30 DIEARN CC[C@@H]1CCc2c(C#N)c(NC(=O)Cc3ccccc3)sc2C1 ZINC000000997595 563785486 /nfs/dbraw/zinc/78/54/86/563785486.db2.gz HGGATGZIGMNTHH-CYBMUJFWSA-N 0 0 324.449 4.316 50 30 DIEARN CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1 ZINC000001050060 563787711 /nfs/dbraw/zinc/78/77/11/563787711.db2.gz LQSCNVPVZMRMOS-UHFFFAOYSA-N 0 0 319.364 4.279 50 30 DIEARN C=C(C)C[C@H](C)C(=O)N1CCC(Nc2cccc(C)c2)CC1 ZINC000184149447 563807541 /nfs/dbraw/zinc/80/75/41/563807541.db2.gz QEECJINSHMUXJT-INIZCTEOSA-N 0 0 300.446 4.000 50 30 DIEARN N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(F)cc1 ZINC000001387403 563813628 /nfs/dbraw/zinc/81/36/28/563813628.db2.gz SCDDNLLMXSPMOK-UHFFFAOYSA-N 0 0 307.353 4.306 50 30 DIEARN CC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1C ZINC000001382989 563813932 /nfs/dbraw/zinc/81/39/32/563813932.db2.gz KBNMIWIKBPXKCG-UHFFFAOYSA-N 0 0 320.270 4.275 50 30 DIEARN N#Cc1ccc(-c2ccccc2)n(Cc2ccc(Cl)cc2)c1=O ZINC000001402918 563818582 /nfs/dbraw/zinc/81/85/82/563818582.db2.gz SCRRFFQVHLLDLE-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN N#Cc1c(C(=O)c2ccccc2)cccc1C(=O)c1ccccc1 ZINC000001403123 563818595 /nfs/dbraw/zinc/81/85/95/563818595.db2.gz CDVOHLSQTOHWCP-UHFFFAOYSA-N 0 0 311.340 4.020 50 30 DIEARN C=CCOc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000008104537 563834701 /nfs/dbraw/zinc/83/47/01/563834701.db2.gz FSBHMTCVXKHUTN-UHFFFAOYSA-N 0 0 301.773 4.086 50 30 DIEARN C=CCN(CC=C)Cc1c(C)[nH]c2ccc(Cl)cc2c1=O ZINC000008700888 563835000 /nfs/dbraw/zinc/83/50/00/563835000.db2.gz JYQSGKARYYVGDV-UHFFFAOYSA-N 0 0 302.805 4.076 50 30 DIEARN C#CC1(NC(=S)N[C@H]2C[C@H](C)CC(C)(C)C2)CCCCC1 ZINC000000097275 563840394 /nfs/dbraw/zinc/84/03/94/563840394.db2.gz PPIDMRALKHGUGQ-GJZGRUSLSA-N 0 0 306.519 4.001 50 30 DIEARN CCc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000002143335 563846777 /nfs/dbraw/zinc/84/67/77/563846777.db2.gz QDUIKVOFFIHNDT-UHFFFAOYSA-N 0 0 311.768 4.191 50 30 DIEARN C=C(C)CN(CC)C(=O)c1conc1-c1ccc(Cl)cc1 ZINC000075191752 563861630 /nfs/dbraw/zinc/86/16/30/563861630.db2.gz WDQHKQRIPIDLKQ-UHFFFAOYSA-N 0 0 304.777 4.033 50 30 DIEARN CC[C@@H](C)/N=C1/SCC(C23CC4CC(CC(C4)C2)C3)=NN1C ZINC000222024082 563869384 /nfs/dbraw/zinc/86/93/84/563869384.db2.gz HFDBUEROCHYUCS-JWLQYWPKSA-N 0 0 319.518 4.392 50 30 DIEARN C=CCOC(=O)Oc1ccc2c(c1)occ(-c1ccccc1)c2=O ZINC000001777073 563878403 /nfs/dbraw/zinc/87/84/03/563878403.db2.gz QZLIDSYULVVWIQ-UHFFFAOYSA-N 0 0 322.316 4.161 50 30 biogenic DIEARN CN(C)c1ccnc(Nc2ccc(Cl)cc2Cl)c1C#N ZINC000036382157 563897109 /nfs/dbraw/zinc/89/71/09/563897109.db2.gz FXOFBMOKPGSCJQ-UHFFFAOYSA-N 0 0 307.184 4.070 50 30 DIEARN N#Cc1ccsc1NC(=O)CCCSc1ccccc1 ZINC000010217849 563909234 /nfs/dbraw/zinc/90/92/34/563909234.db2.gz SHROGROYFUSLSS-UHFFFAOYSA-N 0 0 302.424 4.131 50 30 DIEARN N#C[C@H](c1ccccc1)c1ccc(NC(=O)C2CC2)cc1Cl ZINC000089823139 563911438 /nfs/dbraw/zinc/91/14/38/563911438.db2.gz TWLZBQJIKXNHCQ-MRXNPFEDSA-N 0 0 310.784 4.344 50 30 DIEARN CC(=O)N(C)c1ccc(N=Cc2c(O)ccc3ccccc32)cc1 ZINC000252462034 563915350 /nfs/dbraw/zinc/91/53/50/563915350.db2.gz PGOPGDACDQVNKB-UHFFFAOYSA-N 0 0 318.376 4.279 50 30 DIEARN N#CC[C@H](Nc1ccc(C(F)(F)F)c(C#N)n1)c1ccccc1 ZINC000252506311 563916348 /nfs/dbraw/zinc/91/63/48/563916348.db2.gz VYVXEMGEHNOKEU-ZDUSSCGKSA-N 0 0 316.286 4.039 50 30 DIEARN COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O ZINC000002161540 563916738 /nfs/dbraw/zinc/91/67/38/563916738.db2.gz VCIVWQWVRSZILN-FGHSJCFPSA-N 0 0 320.344 4.019 50 30 biogenic DIEARN CC(=NNC(=S)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000252590155 563917195 /nfs/dbraw/zinc/91/71/95/563917195.db2.gz APWYTJSHGGPJOA-UHFFFAOYSA-N 0 0 303.818 4.051 50 30 DIEARN CCC(=O)Oc1ccccc1C=Nc1cnc2ccccc2c1 ZINC000252617152 563918106 /nfs/dbraw/zinc/91/81/06/563918106.db2.gz KNDREMQJISDTKK-UHFFFAOYSA-N 0 0 304.349 4.301 50 30 DIEARN CCCN1C(=O)/C(=C/c2cccnc2)SC1=Nc1ccccc1 ZINC000252619916 563918291 /nfs/dbraw/zinc/91/82/91/563918291.db2.gz LUHVFJLVPGWGCB-SGOMUCOWSA-N 0 0 323.421 4.096 50 30 DIEARN C[C@H]1CC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)C1 ZINC000252626275 563919249 /nfs/dbraw/zinc/91/92/49/563919249.db2.gz QZQMRHWXUFKJAW-JTQLQIEISA-N 0 0 320.349 4.117 50 30 DIEARN Clc1ccc(CN=Nc2nc3ccccc3nc2Cl)cc1 ZINC000252625120 563919350 /nfs/dbraw/zinc/91/93/50/563919350.db2.gz QDTLDWCOQYASGC-UHFFFAOYSA-N 0 0 317.179 4.383 50 30 DIEARN C=CCNc1nc(-c2ccc(Br)s2)cs1 ZINC000007843400 563920081 /nfs/dbraw/zinc/92/00/81/563920081.db2.gz IVOCSXGZTQCLGN-UHFFFAOYSA-N 0 0 301.234 4.232 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252694406 563920416 /nfs/dbraw/zinc/92/04/16/563920416.db2.gz KCZCIYZKSLLNNH-XOYXIMNNSA-N 0 0 322.876 4.446 50 30 biogenic DIEARN CCOC(=O)c1c2cc(OCC#N)ccc2oc1-c1ccccc1 ZINC000002285497 563924841 /nfs/dbraw/zinc/92/48/41/563924841.db2.gz CTJMMSFRHCGSMX-UHFFFAOYSA-N 0 0 321.332 4.179 50 30 DIEARN CN(C(=O)c1ccc(Cl)cc1)C1=CCCC[C@@H]1CCC#N ZINC000002306170 563925853 /nfs/dbraw/zinc/92/58/53/563925853.db2.gz NSQHLSVYQWZRNN-CYBMUJFWSA-N 0 0 302.805 4.400 50 30 DIEARN C[C@H]1C[C@H](C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 ZINC000000467973 563926867 /nfs/dbraw/zinc/92/68/67/563926867.db2.gz RMGSHFLWPYKYIA-RYUDHWBXSA-N 0 0 315.804 4.349 50 30 DIEARN C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 ZINC000000467972 563926877 /nfs/dbraw/zinc/92/68/77/563926877.db2.gz RMGSHFLWPYKYIA-VXGBXAGGSA-N 0 0 315.804 4.349 50 30 DIEARN N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccccc1 ZINC000000528942 563927086 /nfs/dbraw/zinc/92/70/86/563927086.db2.gz UTBDPNQSXMVVIL-UHFFFAOYSA-N 0 0 309.756 4.479 50 30 DIEARN CSc1cccc(CN(C(=O)c2cccc(C#N)c2)C(C)C)c1 ZINC000067886510 563928465 /nfs/dbraw/zinc/92/84/65/563928465.db2.gz UJTPUDJFDZYQRC-UHFFFAOYSA-N 0 0 324.449 4.331 50 30 DIEARN COc1ccc([C@H]2C[C@@H]2/C(C)=N/OC(=O)c2ccccc2)cc1 ZINC000012350719 563928631 /nfs/dbraw/zinc/92/86/31/563928631.db2.gz NFWHVKISQOCDPM-WLWPOCPESA-N 0 0 309.365 4.032 50 30 DIEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O ZINC000012662363 563928958 /nfs/dbraw/zinc/92/89/58/563928958.db2.gz QEUQYOHMBJJHHN-GRSHGNNSSA-N 0 0 322.360 4.266 50 30 biogenic DIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000012813582 563928986 /nfs/dbraw/zinc/92/89/86/563928986.db2.gz IVHMVXUHCNSTER-UHFFFAOYSA-N 0 0 323.417 4.221 50 30 DIEARN CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(C#N)cc1 ZINC000012975015 563929050 /nfs/dbraw/zinc/92/90/50/563929050.db2.gz DWPKSVSDCLGZFT-UHFFFAOYSA-N 0 0 318.376 4.139 50 30 DIEARN N#Cc1ccc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1 ZINC000012994968 563929130 /nfs/dbraw/zinc/92/91/30/563929130.db2.gz SHHZSTZTZXXFSH-UHFFFAOYSA-N 0 0 318.420 4.043 50 30 DIEARN C=C(C)COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1 ZINC000013125495 563929300 /nfs/dbraw/zinc/92/93/00/563929300.db2.gz RZTOUYZEWHYCQO-UHFFFAOYSA-N 0 0 318.376 4.471 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)s1 ZINC000013327753 563929518 /nfs/dbraw/zinc/92/95/18/563929518.db2.gz RSSSYFJZULKABS-UHFFFAOYSA-N 0 0 302.424 4.121 50 30 DIEARN N#Cc1ccc(C(=O)CCc2ccc(Br)cc2)cc1 ZINC000002516753 563929833 /nfs/dbraw/zinc/92/98/33/563929833.db2.gz KXZLJHJJEQVUFB-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN Cc1ccc(C(=O)CSc2cccc(Cl)c2C#N)cc1 ZINC000095458228 563931517 /nfs/dbraw/zinc/93/15/17/563931517.db2.gz RRWQSBGRHLFNJX-UHFFFAOYSA-N 0 0 301.798 4.495 50 30 DIEARN C#CCCCCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 ZINC000095983769 563933986 /nfs/dbraw/zinc/93/39/86/563933986.db2.gz GEVIQFWIRUYVMT-HNNXBMFYSA-N 0 0 312.438 4.153 50 30 DIEARN C[C@@]12C[C@@H](CC(C)(C)C1)N(C(=O)Nc1ccc(C#N)cc1F)C2 ZINC000096140517 563935790 /nfs/dbraw/zinc/93/57/90/563935790.db2.gz DLLXGOFKKHMSCP-FZKQIMNGSA-N 0 0 315.392 4.130 50 30 DIEARN Cc1ccc(C(=O)/C=C\c2ccccc2OCc2cccnc2)o1 ZINC000096401764 563936606 /nfs/dbraw/zinc/93/66/06/563936606.db2.gz SMMWRBZRCZKOQB-KTKRTIGZSA-N 0 0 319.360 4.458 50 30 DIEARN N#CCCCOc1cccnc1NCc1ccccc1Cl ZINC000162262273 563940498 /nfs/dbraw/zinc/94/04/98/563940498.db2.gz PHMDVHBVRAGAOM-UHFFFAOYSA-N 0 0 301.777 4.030 50 30 DIEARN Cc1nc(C)c(C#N)c(SCc2ccc(C(F)(F)F)cc2)n1 ZINC000029675085 563941410 /nfs/dbraw/zinc/94/14/10/563941410.db2.gz OFKZYUIHGMMJDR-UHFFFAOYSA-N 0 0 323.343 4.276 50 30 DIEARN CCCCOc1cccc(C(=O)n2cc(C#N)c3ccccc32)c1 ZINC000216942289 563941716 /nfs/dbraw/zinc/94/17/16/563941716.db2.gz WKEKYBITAYRSCU-UHFFFAOYSA-N 0 0 318.376 4.380 50 30 DIEARN Cc1ccc(Sc2ccc(NC(=O)C3CC3)cc2C#N)cc1 ZINC000003104516 563942172 /nfs/dbraw/zinc/94/21/72/563942172.db2.gz VCGMPVULRMVCOF-UHFFFAOYSA-N 0 0 308.406 4.366 50 30 DIEARN C=CCn1c(C)cc(-c2csc(NC[C@@H]3CCCO3)n2)c1C ZINC000057942764 563943341 /nfs/dbraw/zinc/94/33/41/563943341.db2.gz HXXDAEIQAMORTM-AWEZNQCLSA-N 0 0 317.458 4.005 50 30 DIEARN CCCOc1cccc(-c2nn(-c3ccccc3)cc2C#N)c1 ZINC000606422331 563944834 /nfs/dbraw/zinc/94/48/34/563944834.db2.gz NPMVLGRKKMQVNZ-UHFFFAOYSA-N 0 0 303.365 4.200 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 ZINC000004247402 563945504 /nfs/dbraw/zinc/94/55/04/563945504.db2.gz SIPIMPITDGVGQS-BJMVGYQFSA-N 0 0 302.757 4.253 50 30 biogenic DIEARN CC1(C#N)CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CC1 ZINC000670472771 563949523 /nfs/dbraw/zinc/94/95/23/563949523.db2.gz GXCFYGJPPHAVJA-UHFFFAOYSA-N 0 0 322.383 4.259 50 30 DIEARN N#Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C2CCCC2)cc1 ZINC000008720913 563950278 /nfs/dbraw/zinc/95/02/78/563950278.db2.gz QOVFJVKCXRVTGM-LJQANCHMSA-N 0 0 317.392 4.067 50 30 DIEARN C=C(C)COc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1 ZINC000009698555 563957639 /nfs/dbraw/zinc/95/76/39/563957639.db2.gz RQFARWIIJOOUPX-UHFFFAOYSA-N 0 0 322.364 4.367 50 30 DIEARN CC(=CC(=O)[C@@H](C#N)c1nc2cc(Cl)ccc2s1)C1CC1 ZINC000071810555 563958875 /nfs/dbraw/zinc/95/88/75/563958875.db2.gz ROMMJHYULAOUPS-OJIASSBASA-N 0 0 316.813 4.482 50 30 DIEARN O=[N+]([O-])c1ccc(Cl)c(C=Nc2cc([N+](=O)[O-])ccc2F)c1 ZINC000252463222 568413655 /nfs/dbraw/zinc/41/36/55/568413655.db2.gz ZTCSVTWCBNKXAU-UHFFFAOYSA-N 0 0 323.667 4.046 50 30 DIEARN N#Cc1c(Cl)nc(N=NC2CCCC2)c(Cl)c1Cl ZINC000000520152 568414631 /nfs/dbraw/zinc/41/46/31/568414631.db2.gz PMNXGUWLADTYEN-UHFFFAOYSA-N 0 0 303.580 4.255 50 30 DIEARN O=C1c2cc(Cl)ccc2SC/C1=C\c1ccc(O)cc1 ZINC000013023959 1036550081 /nfs/dbraw/zinc/55/00/81/1036550081.db2.gz AHUGIMRREOKQIL-YRNVUSSQSA-N 0 0 302.782 4.418 50 30 DIEARN C=CCN(Cc1cccc(C#N)c1)Cc1cnc2ccccc2c1 ZINC000225534745 1039329251 /nfs/dbraw/zinc/32/92/51/1039329251.db2.gz URJSUSPESQELCO-UHFFFAOYSA-N 0 0 313.404 4.295 50 30 DIEARN Cc1cc(Oc2cc(C#N)c(C#N)cc2[N+](=O)[O-])ccc1Cl ZINC000000578739 1041578986 /nfs/dbraw/zinc/57/89/86/1041578986.db2.gz IVLOTURJQLBTJC-UHFFFAOYSA-N 0 0 313.700 4.092 50 30 DIEARN CCOc1ccc(NC=CC(=O)c2ccc(OCC)cc2)cc1 ZINC000051318786 1041591989 /nfs/dbraw/zinc/59/19/89/1041591989.db2.gz WUDZYQLYPGBGSH-BUHFOSPRSA-N 0 0 311.381 4.293 50 30 DIEARN C/C(=N/OC(=O)COc1ccc(Cl)cc1Cl)C(C)(C)C ZINC000004956408 1042117656 /nfs/dbraw/zinc/11/76/56/1042117656.db2.gz FFXNDCPTMLLZNI-MFOYZWKCSA-N 0 0 318.200 4.337 50 30 DIEARN CC(/C=C/c1ccccc1)=N/OC(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000004963504 1042118555 /nfs/dbraw/zinc/11/85/55/1042118555.db2.gz QGDFTAUHQOJSKP-PBZZOELGSA-N 0 0 305.377 4.423 50 30 DIEARN C=C(C)C[C@@H](C)C(=O)Nc1cnn(-c2ccccc2)c1C(F)F ZINC000585090731 1042217693 /nfs/dbraw/zinc/21/76/93/1042217693.db2.gz BGGOMMURXMMKKS-GFCCVEGCSA-N 0 0 319.355 4.351 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C ZINC000013566868 1044462779 /nfs/dbraw/zinc/46/27/79/1044462779.db2.gz IERFAZQCIAZODG-UEDWAMCQSA-N 0 0 306.490 4.475 50 30 DIEARN O=C(/C=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1 ZINC000007335848 1044659327 /nfs/dbraw/zinc/65/93/27/1044659327.db2.gz ZSNMIWMNIQZJQG-MDZDMXLPSA-N 0 0 310.334 4.101 50 30 DIEARN O=C(/C=C/c1ccccc1OC(F)(F)F)c1ccc(O)cc1 ZINC000012798148 1045108274 /nfs/dbraw/zinc/10/82/74/1045108274.db2.gz RMGSLYBWDHIUJO-JXMROGBWSA-N 0 0 308.255 4.187 50 30 DIEARN COc1cccc2cc(C(=O)/C=C/c3cccc(C#N)c3)oc21 ZINC000013004260 1045131216 /nfs/dbraw/zinc/13/12/16/1045131216.db2.gz SHORVJSPTNQSJB-CMDGGOBGSA-N 0 0 303.317 4.209 50 30 DIEARN CCN(CC)c1ccc(C=Nc2cccnc2Cl)c(O)c1 ZINC000263632004 1046638270 /nfs/dbraw/zinc/63/82/70/1046638270.db2.gz HCJUYMLKHBNJKW-UHFFFAOYSA-N 0 0 303.793 4.037 50 30 DIEARN Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C\c1ccsc1 ZINC000098001131 1047116703 /nfs/dbraw/zinc/11/67/03/1047116703.db2.gz DJHQYCOMDGOFAG-FPLPWBNLSA-N 0 0 321.405 4.092 50 30 DIEARN CC(=NNc1nc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1 ZINC000254402545 1047204173 /nfs/dbraw/zinc/20/41/73/1047204173.db2.gz FIXHZQUTKIQZDV-UHFFFAOYSA-N 0 0 318.302 4.418 50 30 DIEARN Cc1ccc(C=NNC(=S)Nc2ccc(C(C)C)cc2)o1 ZINC000254417429 1047207386 /nfs/dbraw/zinc/20/73/86/1047207386.db2.gz SPWXNQCECGAYPA-UHFFFAOYSA-N 0 0 301.415 4.032 50 30 DIEARN C(=Nc1c(-c2ccccc2)nc2n1CCS2)c1ccccc1 ZINC000254519478 1047220689 /nfs/dbraw/zinc/22/06/89/1047220689.db2.gz NCZYUPSBSUTUAH-UHFFFAOYSA-N 0 0 305.406 4.406 50 30 DIEARN CC(=NO)c1c(=O)[nH]c2ccc(Cl)cc2c1-c1ccccc1 ZINC000254568442 1047226526 /nfs/dbraw/zinc/22/65/26/1047226526.db2.gz DQLMIBUUXHFRIE-UHFFFAOYSA-N 0 0 312.756 4.459 50 30 DIEARN Oc1cccc(N=Cc2c[nH]c3ccc(Br)cc23)c1 ZINC000254630210 1047227228 /nfs/dbraw/zinc/22/72/28/1047227228.db2.gz QYHTVQHKBOXKRZ-UHFFFAOYSA-N 0 0 315.170 4.387 50 30 DIEARN Cc1cc(CN=Nc2ccccc2[N+](=O)[O-])c(C)n1CC(C)C ZINC000254626725 1047228233 /nfs/dbraw/zinc/22/82/33/1047228233.db2.gz ATPICXSTTBQGFF-UHFFFAOYSA-N 0 0 314.389 4.115 50 30 DIEARN CON=C(c1ccc(OC)cc1)c1ccc(OCC(C)C)cc1 ZINC000254729896 1047233906 /nfs/dbraw/zinc/23/39/06/1047233906.db2.gz LCVCJIIHDXVBQU-UHFFFAOYSA-N 0 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ZINC000012343945 190635380 /nfs/dbraw/zinc/63/53/80/190635380.db2.gz NNVOXOJWHVHTPX-UHFFFAOYSA-N 0 0 309.232 4.223 50 30 DIEARN Cc1cnc(CNc2cccc(OCc3cccc(C#N)c3)c2)o1 ZINC000095418374 185359525 /nfs/dbraw/zinc/35/95/25/185359525.db2.gz OTSVPALILPEPBX-UHFFFAOYSA-N 0 0 319.364 4.046 50 30 DIEARN CCn1c2ccccc2c2cc(Nc3nccnc3C#N)ccc21 ZINC000072082078 191034598 /nfs/dbraw/zinc/03/45/98/191034598.db2.gz BLPQAQYJMUTSHS-UHFFFAOYSA-N 0 0 313.364 4.220 50 30 DIEARN C=CCOc1cc(C(=O)Nc2ncc(C)s2)cc2occc21 ZINC000072240254 191084093 /nfs/dbraw/zinc/08/40/93/191084093.db2.gz DLFHCRFPCYDQAU-UHFFFAOYSA-N 0 0 314.366 4.015 50 30 DIEARN C=C(Cl)CNC(=O)Nc1cccc(C2SCCS2)c1 ZINC000072290909 191108939 /nfs/dbraw/zinc/10/89/39/191108939.db2.gz HGGNONWMSKRMLI-UHFFFAOYSA-N 0 0 314.863 4.039 50 30 DIEARN CCOC(=O)c1sc(SC)c(C#N)c1-c1cccs1 ZINC000000094827 180690554 /nfs/dbraw/zinc/69/05/54/180690554.db2.gz DZZKRSLVOVDWJH-UHFFFAOYSA-N 0 0 309.437 4.247 50 30 DIEARN N#Cc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000000117533 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180762330 /nfs/dbraw/zinc/76/23/30/180762330.db2.gz WQGSORHECHPUCQ-CXUHLZMHSA-N 0 0 319.158 4.416 50 30 DIEARN C/C(=N/OC(=O)c1ccccc1Br)c1cccs1 ZINC000000348324 180763571 /nfs/dbraw/zinc/76/35/71/180763571.db2.gz XZOZQUMTEUZZFY-DHDCSXOGSA-N 0 0 324.199 4.092 50 30 DIEARN C/C(=N/NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000000365951 180767910 /nfs/dbraw/zinc/76/79/10/180767910.db2.gz APWYTJSHGGPJOA-WQRHYEAKSA-N 0 0 303.818 4.051 50 30 DIEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCCC1 ZINC000000468511 180799916 /nfs/dbraw/zinc/79/99/16/180799916.db2.gz PXNCJXDRXHRFIR-UHFFFAOYSA-N 0 0 301.777 4.247 50 30 DIEARN Cc1ccccc1N[C@@H](C#N)c1ccc(Br)cc1 ZINC000000479560 180803578 /nfs/dbraw/zinc/80/35/78/180803578.db2.gz JREQPCLUMBDHPA-HNNXBMFYSA-N 0 0 301.187 4.434 50 30 DIEARN CCc1cccc2c(C#N)cn(CCOc3ccccc3OC)c21 ZINC000000555506 180820914 /nfs/dbraw/zinc/82/09/14/180820914.db2.gz ISVOUWWLEPSGGK-UHFFFAOYSA-N 0 0 320.392 4.163 50 30 DIEARN N#Cc1c(=O)n(Cc2ccccc2Cl)ccc1-c1ccccc1 ZINC000001401905 180862063 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/nfs/dbraw/zinc/94/63/48/180946348.db2.gz VZDDWZFZBOCULM-UHFFFAOYSA-N 0 0 317.458 4.106 50 30 DIEARN N#Cc1c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)sc2c1CCCC2 ZINC000002739865 180950959 /nfs/dbraw/zinc/95/09/59/180950959.db2.gz WHYMBBSEBIMASI-HUUCEWRRSA-N 0 0 322.433 4.241 50 30 DIEARN CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1C#N ZINC000003104721 180981261 /nfs/dbraw/zinc/98/12/61/180981261.db2.gz BROSGYNXBZFNKW-UHFFFAOYSA-N 0 0 302.786 4.186 50 30 DIEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1C(C#N)C#N ZINC000003204589 180991734 /nfs/dbraw/zinc/99/17/34/180991734.db2.gz OHOYFOZOVMWGRO-UHFFFAOYSA-N 0 0 320.355 4.418 50 30 DIEARN N#CCOC(=O)c1cc(-c2ccccc2Cl)nc2ccccc21 ZINC000003330308 181006628 /nfs/dbraw/zinc/00/66/28/181006628.db2.gz HWPBKEQIAMLHCJ-UHFFFAOYSA-N 0 0 322.751 4.236 50 30 DIEARN C[C@@H](Sc1ccccc1Cl)C(=O)Nc1ccccc1C#N ZINC000003342274 181008381 /nfs/dbraw/zinc/00/83/81/181008381.db2.gz RCJMYJIMMOPORD-LLVKDONJSA-N 0 0 316.813 4.331 50 30 DIEARN Cc1nnc(SCc2ccc(C#N)cc2)n1-c1ccccc1C ZINC000003424633 181017652 /nfs/dbraw/zinc/01/76/52/181017652.db2.gz RMSZKQBMHKSFEB-UHFFFAOYSA-N 0 0 320.421 4.048 50 30 DIEARN CSc1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000003426911 181018047 /nfs/dbraw/zinc/01/80/47/181018047.db2.gz GIGHHJRBNGFFPC-UHFFFAOYSA-N 0 0 302.786 4.186 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc21 ZINC000003456259 181022910 /nfs/dbraw/zinc/02/29/10/181022910.db2.gz ZUXPNNREQIZPKM-UHFFFAOYSA-N 0 0 322.795 4.471 50 30 DIEARN Cc1sc2ncnc(SCc3ccccc3C#N)c2c1C ZINC000003542362 181032367 /nfs/dbraw/zinc/03/23/67/181032367.db2.gz JZOSBTDIXQKAJN-UHFFFAOYSA-N 0 0 311.435 4.472 50 30 DIEARN Cc1cc(C)c2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCCO3)CC2 ZINC000003582389 181037271 /nfs/dbraw/zinc/03/72/71/181037271.db2.gz FQAOJPCOIXIWPE-LFIBNONCSA-N 0 0 320.388 4.287 50 30 DIEARN O=C1C=C(NCc2ccc(Cl)cc2)C[C@H](c2ccco2)C1 ZINC000003899584 181054154 /nfs/dbraw/zinc/05/41/54/181054154.db2.gz SXOKJLICPNTWBI-ZDUSSCGKSA-N 0 0 301.773 4.053 50 30 DIEARN CCc1ccc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc1 ZINC000003911130 181057448 /nfs/dbraw/zinc/05/74/48/181057448.db2.gz MMMATMHUXBVAHD-VAWYXSNFSA-N 0 0 304.345 4.252 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc[nH]1 ZINC000004036500 181066070 /nfs/dbraw/zinc/06/60/70/181066070.db2.gz CKRNACWXSUHXAH-GOSISDBHSA-N 0 0 307.397 4.237 50 30 DIEARN Cc1nc2c(c(-c3cccs3)c1C#N)C(=O)c1ccccc1-2 ZINC000004050691 181066948 /nfs/dbraw/zinc/06/69/48/181066948.db2.gz OQINCORMVWDVFR-UHFFFAOYSA-N 0 0 302.358 4.202 50 30 DIEARN COc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1OC ZINC000003999675 181060307 /nfs/dbraw/zinc/06/03/07/181060307.db2.gz LULYOGXTDKRPBQ-CSKARUKUSA-N 0 0 321.376 4.092 50 30 biogenic DIEARN Cc1nc2c(cc1C(=O)/C=C/c1ccc(N(C)C)cc1)CCCC2 ZINC000004007396 181062302 /nfs/dbraw/zinc/06/23/02/181062302.db2.gz DUBBSRNUEWSJRU-JLHYYAGUSA-N 0 0 320.436 4.231 50 30 DIEARN O=C1CCCC(=O)C1=CNc1ccc2c(c1)oc1ccccc12 ZINC000004092334 181072232 /nfs/dbraw/zinc/07/22/32/181072232.db2.gz DDQOTUMBOPSADG-UHFFFAOYSA-N 0 0 305.333 4.204 50 30 DIEARN N#CCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000004052143 181067083 /nfs/dbraw/zinc/06/70/83/181067083.db2.gz IWJNWLSLVMOHFJ-UHFFFAOYSA-N 0 0 305.406 4.115 50 30 DIEARN COc1ccc(C=NNc2ccc3ccccc3c2)c(OC)c1 ZINC000004064701 181068668 /nfs/dbraw/zinc/06/86/68/181068668.db2.gz GFTLLFDCUWSPSP-DEDYPNTBSA-N 0 0 306.365 4.303 50 30 DIEARN Fc1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)cc1 ZINC000004113175 181074897 /nfs/dbraw/zinc/07/48/97/181074897.db2.gz CUKINEMGYLVFDQ-RGVLZGJSSA-N 0 0 320.327 4.408 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)CC[C@H](C)C3 ZINC000004123238 181076684 /nfs/dbraw/zinc/07/66/84/181076684.db2.gz FTHXRTKVUGJMEF-VIFPVBQESA-N 0 0 305.472 4.067 50 30 DIEARN COc1ccc(C(=O)C=CNc2ccc(Cl)cc2)cc1OC ZINC000004179966 181082633 /nfs/dbraw/zinc/08/26/33/181082633.db2.gz LPFMUPJAHVNWQF-MDZDMXLPSA-N 0 0 317.772 4.166 50 30 DIEARN Cc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C#N)c1C ZINC000004155553 181079132 /nfs/dbraw/zinc/07/91/32/181079132.db2.gz ZTHLPAUHADMEDX-UHFFFAOYSA-N 0 0 314.454 4.392 50 30 DIEARN COc1ccc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c1 ZINC000004252508 181088456 /nfs/dbraw/zinc/08/84/56/181088456.db2.gz QHOXDNZNEUZIKC-WEVVVXLNSA-N 0 0 302.757 4.253 50 30 DIEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2c1 ZINC000004276678 181091574 /nfs/dbraw/zinc/09/15/74/181091574.db2.gz UIASZIZNIOGSLS-WEVVVXLNSA-N 0 0 302.329 4.465 50 30 DIEARN Cc1ccc(C)c2sc(NC(=O)c3ccc(C#N)cc3)nc21 ZINC000004330990 181098782 /nfs/dbraw/zinc/09/87/82/181098782.db2.gz JDSPEBKQQMWPJE-UHFFFAOYSA-N 0 0 307.378 4.037 50 30 DIEARN CCCC(Cl)=NOC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000073258429 191297176 /nfs/dbraw/zinc/29/71/76/191297176.db2.gz JSPBSPMWHACCLI-VCHYOVAHSA-N 0 0 324.686 4.486 50 30 DIEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)cc(C)c4[C@H]3CC[C@@]21C ZINC000004369965 181103061 /nfs/dbraw/zinc/10/30/61/181103061.db2.gz SDXFYMDYTAJWRS-NGVUMRSOSA-N 0 0 324.464 4.224 50 30 DIEARN C#CCn1c(COc2ccc3ccccc3c2)nc2ccccc21 ZINC000004385629 181105098 /nfs/dbraw/zinc/10/50/98/181105098.db2.gz VPFIHPOAJULLDQ-UHFFFAOYSA-N 0 0 312.372 4.402 50 30 DIEARN O=C(Nc1ccccc1)ON=c1ssc2ccccc21 ZINC000004523568 181119809 /nfs/dbraw/zinc/11/98/09/181119809.db2.gz YKKCFLQTXGHKDJ-SSZFMOIBSA-N 0 0 302.380 4.027 50 30 DIEARN N#CC(=NNc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 ZINC000004524222 181119958 /nfs/dbraw/zinc/11/99/58/181119958.db2.gz SYHRMNUURSKNOU-PXLXIMEGSA-N 0 0 322.368 4.289 50 30 DIEARN CC(N=Nc1nc(-c2ccccc2)cs1)c1ccc(N)cc1 ZINC000004475410 181112060 /nfs/dbraw/zinc/11/20/60/181112060.db2.gz OMFOAXNGOPAVJC-UDWIEESQSA-N 0 0 308.410 4.228 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc2ccccc2c1 ZINC000004502169 181116271 /nfs/dbraw/zinc/11/62/71/181116271.db2.gz CPKBDJXJUMXGHT-MRXNPFEDSA-N 0 0 319.404 4.087 50 30 DIEARN O=C([C@H]1O[C@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004557234 181124739 /nfs/dbraw/zinc/12/47/39/181124739.db2.gz LOXSRQRIHVXPKC-OQXXPCHLSA-N 0 0 300.373 4.051 50 30 DIEARN O=C1c2ccccc2CC/C1=C\C=C\c1ccccc1[N+](=O)[O-] ZINC000004547273 181123136 /nfs/dbraw/zinc/12/31/36/181123136.db2.gz ZCLQRBRWLWODRM-ZCPHBQKFSA-N 0 0 305.333 4.364 50 30 DIEARN c1ccc(C(N=Nc2nncc3ccccc32)c2ccccc2)cc1 ZINC000004659165 181133564 /nfs/dbraw/zinc/13/35/64/181133564.db2.gz HUUKUQPHRSPEOV-UHFFFAOYSA-N 0 0 324.387 4.494 50 30 DIEARN O=C(/C(=N/N=C/c1cccs1)c1ccccc1)c1ccccc1 ZINC000004693099 181138028 /nfs/dbraw/zinc/13/80/28/181138028.db2.gz MUDOBYXNAYUBCX-CMSFVGQCSA-N 0 0 318.401 4.454 50 30 DIEARN CCSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1 ZINC000004755181 181148399 /nfs/dbraw/zinc/14/83/99/181148399.db2.gz PMJHYQHUAYAYGJ-POHAHGRESA-N 0 0 301.795 4.203 50 30 DIEARN CN(C)c1ccc(C(c2ccccc2)=C2C=CC(=O)C=C2)cc1 ZINC000004773387 181150623 /nfs/dbraw/zinc/15/06/23/181150623.db2.gz OXGWXZSMMPKTMV-UHFFFAOYSA-N 0 0 301.389 4.250 50 30 DIEARN CCOc1ccc2[nH]c(SCc3ccc(C#N)cc3)nc2c1 ZINC000004830351 181158581 /nfs/dbraw/zinc/15/85/81/181158581.db2.gz QODQVMRXZPZAED-UHFFFAOYSA-N 0 0 309.394 4.126 50 30 DIEARN O=C(/C=C/c1ccccc1Cl)c1ccc2c(c1)OCCO2 ZINC000004832375 181158599 /nfs/dbraw/zinc/15/85/99/181158599.db2.gz RQRVAPQKPPIFGH-FNORWQNLSA-N 0 0 300.741 4.007 50 30 DIEARN CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1 ZINC000004837120 181159924 /nfs/dbraw/zinc/15/99/24/181159924.db2.gz RHRSEZQUWLVSHO-MKMNVTDBSA-N 0 0 324.211 4.198 50 30 DIEARN O=C(/C=C/c1ccc(NC(=O)c2cccs2)cc1)c1ccco1 ZINC000004839158 181160198 /nfs/dbraw/zinc/16/01/98/181160198.db2.gz GGTHSLSHSIVWRH-JXMROGBWSA-N 0 0 323.373 4.490 50 30 DIEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCCCCC2)o1 ZINC000004857183 181163923 /nfs/dbraw/zinc/16/39/23/181163923.db2.gz CRJOFFWNRDKSME-ZHACJKMWSA-N 0 0 323.396 4.106 50 30 DIEARN C=CCSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1 ZINC000004845154 181162410 /nfs/dbraw/zinc/16/24/10/181162410.db2.gz DOMULGMZFXASRX-XFFZJAGNSA-N 0 0 313.806 4.369 50 30 DIEARN CN(C)/N=C/c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000004894810 181169354 /nfs/dbraw/zinc/16/93/54/181169354.db2.gz QIUQISUWSOMAIU-KGENOOAVSA-N 0 0 324.424 4.099 50 30 DIEARN CCc1ccc(C(=O)/C=C2\Sc3ccccc3NC2=O)cc1 ZINC000004923185 181173649 /nfs/dbraw/zinc/17/36/49/181173649.db2.gz LFXITBYHUZPSBG-BOPFTXTBSA-N 0 0 309.390 4.060 50 30 DIEARN Cc1cc(NN=Cc2c[nH]c3ccccc23)nc2ccccc12 ZINC000004982324 181183594 /nfs/dbraw/zinc/18/35/94/181183594.db2.gz HOPAVFQBMNGJJG-CIAFOILYSA-N 0 0 300.365 4.471 50 30 DIEARN O=C(/C=C/c1ccc(Br)s1)c1ccc(O)cc1 ZINC000005128163 181207471 /nfs/dbraw/zinc/20/74/71/181207471.db2.gz VHZFMRLKWJHKBW-FNORWQNLSA-N 0 0 309.184 4.112 50 30 DIEARN CC(C)c1ccc(-c2cc3c(nn2)CC(C)(C)C/C3=N\O)cc1 ZINC000005189831 181214806 /nfs/dbraw/zinc/21/48/06/181214806.db2.gz GXTTWAWBIUNGER-RELWKKBWSA-N 0 0 309.413 4.418 50 30 DIEARN C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C ZINC000005194782 181215569 /nfs/dbraw/zinc/21/55/69/181215569.db2.gz LRZPQLZONWIQOJ-UHFFFAOYSA-N 0 0 310.434 4.346 50 30 DIEARN C[C@@H]1CC(=O)C2=C(C1)NN=C(c1ccc(-c3ccccc3)cc1)C2 ZINC000005211742 181217440 /nfs/dbraw/zinc/21/74/40/181217440.db2.gz TZTNCSDQKUQROP-AWEZNQCLSA-N 0 0 316.404 4.304 50 30 DIEARN COc1cccc(-n2c(-c3ccccc3)cnc2SCC#N)c1 ZINC000005263669 181223396 /nfs/dbraw/zinc/22/33/96/181223396.db2.gz VQCJPLKUWJETIH-UHFFFAOYSA-N 0 0 321.405 4.164 50 30 DIEARN CCOc1ccc2c(c1)O/C(=C\c1c(F)cccc1Cl)C2=O ZINC000005277850 181225992 /nfs/dbraw/zinc/22/59/92/181225992.db2.gz XCTKIYBJURZWBZ-SXGWCWSVSA-N 0 0 318.731 4.494 50 30 DIEARN CCOc1cccc(/C=N/c2ccc(OC)c(Cl)c2)c1O ZINC000005287984 181226292 /nfs/dbraw/zinc/22/62/92/181226292.db2.gz CGLZRUYFAAZENA-VCHYOVAHSA-N 0 0 305.761 4.204 50 30 DIEARN Cc1ccc(/N=C/c2cc(Br)ccc2O)c(F)c1 ZINC000005288155 181226579 /nfs/dbraw/zinc/22/65/79/181226579.db2.gz ZLKIYGXFPWYUEO-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN CC[C@H](C)Nc1nc(SC)nc(-c2ccc(C)cc2)c1C#N ZINC000005607401 181262963 /nfs/dbraw/zinc/26/29/63/181262963.db2.gz BKSLXEAJHPRJSK-LBPRGKRZSA-N 0 0 312.442 4.256 50 30 DIEARN Cc1ccc2[nH]c(SC=CC(=O)c3ccc(F)cc3)nc2c1 ZINC000005634923 181266928 /nfs/dbraw/zinc/26/69/28/181266928.db2.gz XGSKRLDYDQEMSI-HJWRWDBZSA-N 0 0 312.369 4.499 50 30 DIEARN COc1ccc(Cl)cc1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000005670772 181270130 /nfs/dbraw/zinc/27/01/30/181270130.db2.gz XFTAWLLTCVOCEO-UHFFFAOYSA-N 0 0 321.163 4.126 50 30 DIEARN O=C(O/N=C1/CCCc2occc21)c1cccc(Cl)c1Cl ZINC000005816151 181286418 /nfs/dbraw/zinc/28/64/18/181286418.db2.gz MLQMSLGDVHFYOH-PDGQHHTCSA-N 0 0 324.163 4.484 50 30 DIEARN O=[N+]([O-])c1ccc(NN=Cc2cccs2)c(C(F)(F)F)c1 ZINC000005945295 181299036 /nfs/dbraw/zinc/29/90/36/181299036.db2.gz IHYSNQFOKAVZSF-FRKPEAEDSA-N 0 0 315.276 4.121 50 30 DIEARN Cc1ccccc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000005943136 181299045 /nfs/dbraw/zinc/29/90/45/181299045.db2.gz NPCOXQGFOPNVMS-DJKKODMXSA-N 0 0 323.274 4.368 50 30 DIEARN Cc1cccc(/N=C2\NN=C(c3ccccc3F)CS2)c1C ZINC000006044787 181307712 /nfs/dbraw/zinc/30/77/12/181307712.db2.gz GCYLOSBHOCQBTH-UHFFFAOYSA-N 0 0 313.401 4.171 50 30 DIEARN CCCNc1c(CCC)c(C)c(C#N)c2nc3ccccc3n21 ZINC000006294304 181326865 /nfs/dbraw/zinc/32/68/65/181326865.db2.gz MLPQJKQSTSGFDP-UHFFFAOYSA-N 0 0 306.413 4.442 50 30 DIEARN COc1cccc(/C=C2\Cc3ccccc3C2=O)c1OC(F)F ZINC000006340292 181332079 /nfs/dbraw/zinc/33/20/79/181332079.db2.gz WMTITXRZJDPGRV-JLHYYAGUSA-N 0 0 316.303 4.119 50 30 DIEARN COc1cc(C(=O)/C=C/c2cccc3ccccc23)ccc1O ZINC000006433133 181340510 /nfs/dbraw/zinc/34/05/10/181340510.db2.gz OEMNWYOKDSQKFU-PKNBQFBNSA-N 0 0 304.345 4.450 50 30 DIEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/CCc1ccccc1 ZINC000006455901 181342247 /nfs/dbraw/zinc/34/22/47/181342247.db2.gz IPYKTEKGDKOHAC-KGENOOAVSA-N 0 0 323.827 4.496 50 30 DIEARN COc1ccc(-n2c3ccccc3nc2S[C@@H](C)C#N)cc1 ZINC000006507960 181347592 /nfs/dbraw/zinc/34/75/92/181347592.db2.gz DDKGYJAXEVCRQY-LBPRGKRZSA-N 0 0 309.394 4.038 50 30 DIEARN CCc1ccc(-c2nc(SCc3ccc(C#N)cc3)n[nH]2)cc1 ZINC000006586875 181357903 /nfs/dbraw/zinc/35/79/03/181357903.db2.gz BJNGMFNSYCSDGP-UHFFFAOYSA-N 0 0 320.421 4.198 50 30 DIEARN COc1cc(C#N)ccc1OCc1cc2ccccc2nc1Cl ZINC000006607827 181360912 /nfs/dbraw/zinc/36/09/12/181360912.db2.gz HIBIEAFIUSQYQK-UHFFFAOYSA-N 0 0 324.767 4.347 50 30 DIEARN CCCC[C@H](CC)COc1cc(CC#N)c(OC)cc1CC#N ZINC000006757094 181384088 /nfs/dbraw/zinc/38/40/88/181384088.db2.gz YGAQISIJKKIHRN-HNNXBMFYSA-N 0 0 314.429 4.423 50 30 DIEARN O=C1c2[nH]c3ccccc3c2CC/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000006941681 181409186 /nfs/dbraw/zinc/40/91/86/181409186.db2.gz FDPNBTXBRIFHTK-JLHYYAGUSA-N 0 0 318.332 4.289 50 30 DIEARN C=C[C@H](CC(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)c1ccccc1 ZINC000221994822 201598899 /nfs/dbraw/zinc/59/88/99/201598899.db2.gz ZDMHDWGTCPPXMH-SPPOGVHBSA-N 0 0 317.432 4.191 50 30 DIEARN COc1ccccc1/C=C/c1nc(C#N)c(NC2CCCCC2)o1 ZINC000008495855 181560049 /nfs/dbraw/zinc/56/00/49/181560049.db2.gz UWKBSEXTYOTSEK-VAWYXSNFSA-N 0 0 323.396 4.470 50 30 DIEARN Cc1ccc(CNC(=S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000008682698 181572267 /nfs/dbraw/zinc/57/22/67/181572267.db2.gz KCQPVJUGQGNIHG-UHFFFAOYSA-N 0 0 315.398 4.110 50 30 DIEARN N#Cc1ccc(OC(=O)CCc2ccc(-c3ccccc3)o2)cc1 ZINC000008705764 181575474 /nfs/dbraw/zinc/57/54/74/181575474.db2.gz RCAGMSPRPACTEX-UHFFFAOYSA-N 0 0 317.344 4.356 50 30 DIEARN Cc1nc(-c2ccccc2)ccc1C(=O)Nc1cccc(C#N)c1 ZINC000012763345 181794136 /nfs/dbraw/zinc/79/41/36/181794136.db2.gz XQLCVWHCGNZXJG-UHFFFAOYSA-N 0 0 313.360 4.181 50 30 DIEARN COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]21Cc1ccccc1 ZINC000013473932 181854348 /nfs/dbraw/zinc/85/43/48/181854348.db2.gz CDXXFXPTTWOXBC-QFIPXVFZSA-N 0 0 318.416 4.411 50 30 DIEARN Cc1ccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)cc1 ZINC000013804394 181899323 /nfs/dbraw/zinc/89/93/23/181899323.db2.gz HCPCIRNFKBCMNK-RPGBBNPCSA-N 0 0 310.378 4.036 50 30 aggregator DIEARN N#Cc1c(/N=C/c2nc3ccccc3[nH]2)sc2c1CCCC2 ZINC000013774005 181894208 /nfs/dbraw/zinc/89/42/08/181894208.db2.gz CMQPHBWPPKMXEK-VXLYETTFSA-N 0 0 306.394 4.125 50 30 DIEARN O=C1c2ccccc2OC/C1=C/c1ccc(Br)cc1 ZINC000013765091 181891972 /nfs/dbraw/zinc/89/19/72/181891972.db2.gz AYZMBXVSUXNTKR-XFXZXTDPSA-N 0 0 315.166 4.108 50 30 DIEARN O=C1N/C(=N/c2cccc(Cl)c2)S/C1=C\c1ccsc1 ZINC000015015820 181983205 /nfs/dbraw/zinc/98/32/05/181983205.db2.gz IODVKPAEAMILQX-SDQBBNPISA-N 0 0 320.826 4.293 50 30 DIEARN Fc1ccc(-c2csc(N=NCc3cccs3)n2)cc1 ZINC000015230032 181992818 /nfs/dbraw/zinc/99/28/18/181992818.db2.gz FFVYHNCRUKVSEY-LZYBPNLTSA-N 0 0 303.387 4.457 50 30 DIEARN COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1O ZINC000015658737 182010560 /nfs/dbraw/zinc/01/05/60/182010560.db2.gz PSKPXAJORRTLOV-ZSOIEALJSA-N 0 0 318.781 4.384 50 30 DIEARN CS/C(=N\c1ccccc1)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000015923317 182024415 /nfs/dbraw/zinc/02/44/15/182024415.db2.gz LFJIDCKLUSEENH-HDRCJFCASA-N 0 0 306.394 4.263 50 30 DIEARN N#Cc1cc2c(nc1SCc1ccccc1Cl)CCC2 ZINC000015834531 182019637 /nfs/dbraw/zinc/01/96/37/182019637.db2.gz HDCNPINWDNALSI-UHFFFAOYSA-N 0 0 300.814 4.388 50 30 DIEARN CSc1nc(NC2CCCC2)c(C#N)c(-c2ccccc2)n1 ZINC000015859782 182021896 /nfs/dbraw/zinc/02/18/96/182021896.db2.gz GFQNCWFWVQCGIJ-UHFFFAOYSA-N 0 0 310.426 4.092 50 30 DIEARN CC(=O)Nc1ccc(/C=C/C(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000016404787 182043768 /nfs/dbraw/zinc/04/37/68/182043768.db2.gz WCDAKVJOUZWSCN-MDWZMJQESA-N 0 0 319.404 4.420 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccccc2C(F)(F)F)ccc1O ZINC000016406252 182044095 /nfs/dbraw/zinc/04/40/95/182044095.db2.gz YSRDJVHNJHBUTE-SOFGYWHQSA-N 0 0 322.282 4.316 50 30 DIEARN COC(=O)Nc1sc2c(c1C#N)CC[C@@H](c1ccccc1)C2 ZINC000017032505 182070519 /nfs/dbraw/zinc/07/05/19/182070519.db2.gz LUGWABZOFOMGBT-GFCCVEGCSA-N 0 0 312.394 4.071 50 30 DIEARN Cc1ccccc1C1N=NC(=S)N1N=CC=Cc1ccccc1 ZINC000017138306 182076957 /nfs/dbraw/zinc/07/69/57/182076957.db2.gz ZOJMQVHHWNYMGX-MMWWNLEXSA-N 0 0 320.421 4.090 50 30 DIEARN CCCC(CCC)=NNS(=O)(=O)c1ccc([C@@H](C)CC)cc1 ZINC000017066520 182074218 /nfs/dbraw/zinc/07/42/18/182074218.db2.gz OCTSLMVVZLQFTO-AWEZNQCLSA-N 0 0 324.490 4.435 50 30 DIEARN CC(C)(C)[C@H]1C=C(C2=C[C@@H](C(C)(C)C)SC2=O)C(=O)S1 ZINC000017118123 182075486 /nfs/dbraw/zinc/07/54/86/182075486.db2.gz SZWAIPPJKMZPOG-TXEJJXNPSA-N 0 0 310.484 4.215 50 30 DIEARN Oc1ccc(Br)cc1/C=N/c1cc(F)cc(F)c1 ZINC000017701093 182085385 /nfs/dbraw/zinc/08/53/85/182085385.db2.gz PCYLMNPXOODCEA-REZTVBANSA-N 0 0 312.113 4.184 50 30 DIEARN Cc1ccc([NH+]=C([O-])Nc2nnc(C3CCCC3)s2)cc1C ZINC000018056559 182091430 /nfs/dbraw/zinc/09/14/30/182091430.db2.gz CZOFCMRADJIAQQ-UHFFFAOYSA-N 0 0 316.430 4.470 50 30 DIEARN Clc1ccc(Cl)c(-c2ccc(C=Nc3nc[nH]n3)o2)c1 ZINC000018066019 182091463 /nfs/dbraw/zinc/09/14/63/182091463.db2.gz KTELCJHOASDSAF-OMCISZLKSA-N 0 0 307.140 4.122 50 30 DIEARN CN(C)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 ZINC000018069271 182092042 /nfs/dbraw/zinc/09/20/42/182092042.db2.gz TZSZMSWOYOUGTB-XSFVSMFZSA-N 0 0 320.436 4.247 50 30 DIEARN CSc1nc(NC2CCCC2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019820671 182153905 /nfs/dbraw/zinc/15/39/05/182153905.db2.gz VVVFMEXYDVJHQC-UHFFFAOYSA-N 0 0 324.453 4.400 50 30 DIEARN Cc1cc(NCc2cccc(C#N)c2)ccc1Br ZINC000019908093 182162993 /nfs/dbraw/zinc/16/29/93/182162993.db2.gz WICNULHIESKAKH-UHFFFAOYSA-N 0 0 301.187 4.241 50 30 DIEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCCC1)CCCC2 ZINC000019952709 182169565 /nfs/dbraw/zinc/16/95/65/182169565.db2.gz UXYWLQGPBRDMJT-UHFFFAOYSA-N 0 0 303.409 4.099 50 30 DIEARN C=C(C)Cn1ccc(-c2cccc(-c3nc(C)cnc3C)c2)n1 ZINC000020997888 182257939 /nfs/dbraw/zinc/25/79/39/182257939.db2.gz SSDWAEZEFLEDAB-UHFFFAOYSA-N 0 0 304.397 4.200 50 30 DIEARN O=C(Nc1cccc(C#Cc2cccs2)c1)c1cccs1 ZINC000022528500 182324917 /nfs/dbraw/zinc/32/49/17/182324917.db2.gz RZMJVHMRFPFGSC-UHFFFAOYSA-N 0 0 309.415 4.462 50 30 DIEARN N#CCOc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000023150658 182351557 /nfs/dbraw/zinc/35/15/57/182351557.db2.gz HTFRKZVKAYLXJI-UHFFFAOYSA-N 0 0 321.163 4.148 50 30 DIEARN Cc1cccn2cc(CSc3nc(C)c(C)c(C)c3C#N)nc12 ZINC000025606351 182417800 /nfs/dbraw/zinc/41/78/00/182417800.db2.gz SPTJJUXWMUMMOO-UHFFFAOYSA-N 0 0 322.437 4.127 50 30 DIEARN C[C@H](Nc1ncc([N+](=O)[O-])cc1C#N)c1ccc2ccccc2c1 ZINC000032806313 182666272 /nfs/dbraw/zinc/66/62/72/182666272.db2.gz WVAOECLJFWKZLW-LBPRGKRZSA-N 0 0 318.336 4.188 50 30 DIEARN C=CCNc1ncccc1-c1nc(-c2ccc(Cl)cc2)no1 ZINC000033004411 182687896 /nfs/dbraw/zinc/68/78/96/182687896.db2.gz AXXOTHHHGHYKRE-UHFFFAOYSA-N 0 0 312.760 4.050 50 30 DIEARN O=C(/C=C/c1csnn1)c1ccc(Oc2ccccc2)cc1 ZINC000040139616 183039463 /nfs/dbraw/zinc/03/94/63/183039463.db2.gz YOHHBNLQIUJZME-DHZHZOJOSA-N 0 0 308.362 4.227 50 30 DIEARN C#CCN(C(=O)c1cc2ccc(F)cc2nc1C)C1CCCCC1 ZINC000058153110 184081606 /nfs/dbraw/zinc/08/16/06/184081606.db2.gz LKMCDDNXOPDSBW-UHFFFAOYSA-N 0 0 324.399 4.090 50 30 DIEARN C=CCN(C(=O)c1csc(-c2ccccn2)n1)c1ccccc1 ZINC000058265121 184095781 /nfs/dbraw/zinc/09/57/81/184095781.db2.gz UPAIWNIMFCLARA-UHFFFAOYSA-N 0 0 321.405 4.038 50 30 DIEARN C#CCN(Cc1nc2ccccc2s1)Cc1ccc(C)cc1 ZINC000060099537 184143707 /nfs/dbraw/zinc/14/37/07/184143707.db2.gz IRJJSUSULUPHRJ-UHFFFAOYSA-N 0 0 306.434 4.240 50 30 DIEARN COc1cc(Nc2c(C#N)cnc3ccc(C)cc32)cc(OC)c1 ZINC000064438630 184297115 /nfs/dbraw/zinc/29/71/15/184297115.db2.gz PVZJMMSWHCDXPO-UHFFFAOYSA-N 0 0 319.364 4.176 50 30 DIEARN CCCCN(Cc1cccc(OC)c1)C(=O)c1ccc(C#N)cc1 ZINC000065495259 184354711 /nfs/dbraw/zinc/35/47/11/184354711.db2.gz 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/nfs/dbraw/zinc/27/27/79/257272779.db2.gz BVBCYOUPVFORJY-LFIBNONCSA-N 0 0 304.374 4.477 50 30 DIEARN C[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@H]2C(=O)N(CC#N)c2ccccc2)o1 ZINC000369090471 257235778 /nfs/dbraw/zinc/23/57/78/257235778.db2.gz QIOZQKCQJDTULN-BSWAZPDLSA-N 0 0 320.392 4.063 50 30 DIEARN N#Cc1cc(C(=O)Nc2ncccc2-c2ccccc2)ccc1F ZINC000408516281 257255893 /nfs/dbraw/zinc/25/58/93/257255893.db2.gz JIRWBIGHOMZDDJ-UHFFFAOYSA-N 0 0 317.323 4.012 50 30 DIEARN Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cccnc1 ZINC000330032836 257260698 /nfs/dbraw/zinc/26/06/98/257260698.db2.gz SDQSGGCWNRWWMR-UHFFFAOYSA-N 0 0 303.365 4.012 50 30 DIEARN C#Cc1cccc(NC(=O)c2sc(-c3ccccc3)nc2C)c1 ZINC000029476432 257262698 /nfs/dbraw/zinc/26/26/98/257262698.db2.gz BTVJUOHSTNVAMT-UHFFFAOYSA-N 0 0 318.401 4.352 50 30 DIEARN C=CC/N=c1\scc(-c2ccccc2)n1Cc1ccccc1 ZINC000001793894 257262731 /nfs/dbraw/zinc/26/27/31/257262731.db2.gz FROKDNDBUGKJIU-VXPUYCOJSA-N 0 0 306.434 4.352 50 30 DIEARN CC(C)(c1ccccc1)C1(NC(=O)[C@H]2CCCCC(=O)N2)CC1 ZINC000328597455 257264989 /nfs/dbraw/zinc/26/49/89/257264989.db2.gz HMGDBPLFNKCQLC-OAHLLOKOSA-N 0 0 314.429 4.352 50 30 DIEARN CC(C)c1c(Cl)ncnc1NNC(=O)[C@H]1CCC[C@@H](C)C1 ZINC000328598701 257265192 /nfs/dbraw/zinc/26/51/92/257265192.db2.gz NQHIKBQKBXTDOV-MNOVXSKESA-N 0 0 310.829 4.363 50 30 DIEARN C=CC(=O)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1 ZINC000328594324 257265313 /nfs/dbraw/zinc/26/53/13/257265313.db2.gz BCOUWMNMZWWWBD-UHFFFAOYSA-N 0 0 317.392 4.241 50 30 DIEARN Cc1c(Cl)cc(NC(=O)CCCCNC(N)=O)cc1Cl ZINC000328590559 257265719 /nfs/dbraw/zinc/26/57/19/257265719.db2.gz RUXSBSBZGZRABM-UHFFFAOYSA-N 0 0 318.204 4.142 50 30 DIEARN COc1cc(C)sc1C(=O)NCC(Cl)=C(Cl)Cl ZINC000328589307 257266115 /nfs/dbraw/zinc/26/61/15/257266115.db2.gz WHBPYKJDJMAGOQ-UHFFFAOYSA-N 0 0 314.621 4.255 50 30 DIEARN COc1ccc([C@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1 ZINC000000129355 257266487 /nfs/dbraw/zinc/26/64/87/257266487.db2.gz LBZWNGQNGDATNH-MOPGFXCFSA-N 0 0 305.381 4.083 50 30 DIEARN CCc1ncsc1NC(=O)c1sc(CC2CC2)nc1C ZINC000330015922 336106079 /nfs/dbraw/zinc/10/60/79/336106079.db2.gz OUGFYYPEHGPKTJ-UHFFFAOYSA-N 0 0 307.444 4.059 50 30 DIEARN Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2ccc(C#N)s2)o1 ZINC000331658502 336143694 /nfs/dbraw/zinc/14/36/94/336143694.db2.gz RYJIAZJXCPXPBR-FZMZJTMJSA-N 0 0 314.410 4.135 50 30 DIEARN COc1ccc(N=Cc2c(O)ccc3ccccc32)c(OC)c1 ZINC000254505463 341482511 /nfs/dbraw/zinc/48/25/11/341482511.db2.gz FFDOZLBRDKTIOI-UHFFFAOYSA-N 0 0 307.349 4.313 50 30 DIEARN C#CCOc1ccc(CNc2cc(Cl)ccc2C)cc1OC ZINC000004680841 518325637 /nfs/dbraw/zinc/32/56/37/518325637.db2.gz CJACULBWDVPTQW-UHFFFAOYSA-N 0 0 315.800 4.281 50 30 DIEARN C#Cc1cccc(NC(=O)COc2ccc([C@H](C)CC)cc2)c1 ZINC000000453842 518362841 /nfs/dbraw/zinc/36/28/41/518362841.db2.gz QGNUAQQUQCYZIH-OAHLLOKOSA-N 0 0 307.393 4.199 50 30 DIEARN C=C(C)CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc(OC)cc1 ZINC000014973798 518588832 /nfs/dbraw/zinc/58/88/32/518588832.db2.gz OTRCEFNREKPGIN-FQEVSTJZSA-N 0 0 323.436 4.252 50 30 DIEARN C=C(C)CN(C)C(=O)C[C@H](c1ccccc1)c1ccc(OC)cc1 ZINC000014973802 518590115 /nfs/dbraw/zinc/59/01/15/518590115.db2.gz OTRCEFNREKPGIN-HXUWFJFHSA-N 0 0 323.436 4.252 50 30 DIEARN C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccccc2)c1 ZINC000000258267 518646155 /nfs/dbraw/zinc/64/61/55/518646155.db2.gz HELHJILMXZBKAC-UHFFFAOYSA-N 0 0 308.425 4.454 50 30 DIEARN C=C(Cl)CSc1nnc(NCCc2cccs2)s1 ZINC000014703815 518653466 /nfs/dbraw/zinc/65/34/66/518653466.db2.gz KATVEZQBXQXBGM-UHFFFAOYSA-N 0 0 317.892 4.099 50 30 DIEARN C=CCCn1ccc(-c2cccc(-c3ncccc3C#N)c2)n1 ZINC000019770314 518728862 /nfs/dbraw/zinc/72/88/62/518728862.db2.gz CHMQOSSNTZXQQG-UHFFFAOYSA-N 0 0 300.365 4.060 50 30 DIEARN C=CCN(CC=C)C(=O)c1csc(Nc2cccc(C)c2)n1 ZINC000004687937 518769291 /nfs/dbraw/zinc/76/92/91/518769291.db2.gz PYRGPBNSJIBAKF-UHFFFAOYSA-N 0 0 313.426 4.009 50 30 DIEARN C=CCN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S ZINC000033347411 518821761 /nfs/dbraw/zinc/82/17/61/518821761.db2.gz GOTHYHKJJWSTBD-MQZPGMTCSA-N 0 0 301.436 4.020 50 30 DIEARN CC(C)(C)c1ccc2c(c1)c1c3n2CCN(CC#N)[C@H]3CCC1 ZINC000026907361 519053903 /nfs/dbraw/zinc/05/39/03/519053903.db2.gz YVUGUXFUALDTOD-SFHVURJKSA-N 0 0 307.441 4.155 50 30 DIEARN C=CCc1c(C)nc(-c2ccccc2)nc1N=NCc1ccco1 ZINC000033389034 519121285 /nfs/dbraw/zinc/12/12/85/519121285.db2.gz QMHUTGKXSKMXOQ-MOSHPQCFSA-N 0 0 318.380 4.220 50 30 DIEARN C=CCn1c(C)cc(C(=O)CSc2nc(C)cs2)c1C ZINC000040159254 519171079 /nfs/dbraw/zinc/17/10/79/519171079.db2.gz DDSNBLOOHYIJGN-UHFFFAOYSA-N 0 0 306.456 4.031 50 30 DIEARN C=CCn1c(SCc2ccc3ccccc3n2)nnc1C1CC1 ZINC000069770440 519241762 /nfs/dbraw/zinc/24/17/62/519241762.db2.gz RTGHQHPLMQPHEY-UHFFFAOYSA-N 0 0 322.437 4.182 50 30 DIEARN C=CCn1c(S[C@H](C)c2ccc(F)cc2)nnc1C1CC1 ZINC000040159098 519258284 /nfs/dbraw/zinc/25/82/84/519258284.db2.gz MSESPGVGTRKWGN-LLVKDONJSA-N 0 0 303.406 4.334 50 30 DIEARN C=CCn1c2ccccc2nc1SCCOc1ccccc1 ZINC000003108080 519268930 /nfs/dbraw/zinc/26/89/30/519268930.db2.gz SJKPVNIUAYAPTK-UHFFFAOYSA-N 0 0 310.422 4.393 50 30 DIEARN C=CCn1cnc2scc(-c3ccc4c(c3)CCCC4)c2c1=O ZINC000028232687 519285462 /nfs/dbraw/zinc/28/54/62/519285462.db2.gz MLUPJTSGNNOKTL-UHFFFAOYSA-N 0 0 322.433 4.190 50 30 DIEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000032831778 519712660 /nfs/dbraw/zinc/71/26/60/519712660.db2.gz GLGLBJWQCYSCED-MDWZMJQESA-N 0 0 308.381 4.113 50 30 DIEARN CC(C)c1ccc(/C=C(\C(=O)OCC#N)c2cccs2)cc1 ZINC000019397315 519834155 /nfs/dbraw/zinc/83/41/55/519834155.db2.gz MULXCUMTZLZHKB-VBKFSLOCSA-N 0 0 311.406 4.479 50 30 DIEARN CCCCC(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000058307487 519916201 /nfs/dbraw/zinc/91/62/01/519916201.db2.gz MPYAOJPHFRESHY-AWEZNQCLSA-N 0 0 314.410 4.185 50 30 DIEARN CCOc1cc(/C=C2/CCc3ccccc3C2=O)ccc1OC ZINC000033420807 520622929 /nfs/dbraw/zinc/62/29/29/520622929.db2.gz NHHXRGSHYBQTAU-VBKFSLOCSA-N 0 0 308.377 4.306 50 30 DIEARN CCOc1cc(/C=N/O)ccc1OCc1cccc(Cl)c1 ZINC000016689173 520644046 /nfs/dbraw/zinc/64/40/46/520644046.db2.gz PZHWCDPESYDQGA-VCHYOVAHSA-N 0 0 305.761 4.126 50 30 DIEARN CCSCCC(=O)Nc1ccccc1SC[C@@H](C)C#N ZINC000065453518 521696423 /nfs/dbraw/zinc/69/64/23/521696423.db2.gz XLPCTNCGQYHUPN-LBPRGKRZSA-N 0 0 308.472 4.020 50 30 DIEARN CCc1ccccc1NC=CC(=O)c1ccc(OC)c(OC)c1 ZINC000000464667 521850351 /nfs/dbraw/zinc/85/03/51/521850351.db2.gz XRSOCVQCCNDIKS-VAWYXSNFSA-N 0 0 311.381 4.075 50 30 DIEARN COC(=O)c1cccc(NC=CC(=O)c2ccc(C(C)C)cc2)c1 ZINC000051318653 522219713 /nfs/dbraw/zinc/21/97/13/522219713.db2.gz HHOIBECNENACEZ-VAWYXSNFSA-N 0 0 323.392 4.405 50 30 DIEARN CCn1cc(/C=C2\Oc3cc(OC)ccc3C2=O)c2ccccc21 ZINC000028182710 523308260 /nfs/dbraw/zinc/30/82/60/523308260.db2.gz PSEYNVLPRGEIFM-GRSHGNNSSA-N 0 0 319.360 4.286 50 30 DIEARN CCc1ccc(CCC(=O)[C@@H](C#N)c2nc3ccccc3s2)o1 ZINC000013690687 523915636 /nfs/dbraw/zinc/91/56/36/523915636.db2.gz KKOXURCFXIWFEB-CQSZACIVSA-N 0 0 324.405 4.261 50 30 DIEARN C[C@H](CCc1ccccc1)NC(=O)c1ccccc1SCC#N ZINC000021706894 524246754 /nfs/dbraw/zinc/24/67/54/524246754.db2.gz GOSSFYDKZJOFSN-OAHLLOKOSA-N 0 0 324.449 4.053 50 30 DIEARN Cc1ccc(C[C@H](C#N)Sc2nnc(C3CC3)n2C2CC2)cc1 ZINC000007906020 524670549 /nfs/dbraw/zinc/67/05/49/524670549.db2.gz CRFPRWAAYOMJJM-MRXNPFEDSA-N 0 0 324.453 4.026 50 30 DIEARN C[C@@H]1C[C@@H]1C(=O)NC[C@@H]1CCC[C@H](CNC(=O)[C@H]2C[C@@H]2C)C1 ZINC000082068098 525299991 /nfs/dbraw/zinc/29/99/91/525299991.db2.gz UTWQKXGNLFEXNL-AYCBFJCHSA-N 0 0 306.450 4.018 50 30 DIEARN COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccccc13)C2=O ZINC000028182716 525609208 /nfs/dbraw/zinc/60/92/08/525609208.db2.gz SCORWIQDDJXYRB-ZDLGFXPLSA-N 0 0 319.360 4.112 50 30 DIEARN C[C@H](O)c1cccc(NC=CC(=O)c2ccc(Cl)cc2)c1 ZINC000000463233 525857737 /nfs/dbraw/zinc/85/77/37/525857737.db2.gz HHFLAEFWXRQDTD-VMPCVLLUSA-N 0 0 301.773 4.202 50 30 DIEARN C[C@H](C#N)CSc1ccccc1NC(=O)C[C@H]1C=CCC1 ZINC000065453459 525922220 /nfs/dbraw/zinc/92/22/20/525922220.db2.gz WSNDPQHUGGIPIZ-KGLIPLIRSA-N 0 0 300.427 4.233 50 30 DIEARN Cc1noc2c1[C@@H](c1cccc(C)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000033026386 526675171 /nfs/dbraw/zinc/67/51/71/526675171.db2.gz ILWZDBGJAXAXHY-QGZVFWFLSA-N 0 0 322.408 4.492 50 30 DIEARN O=C1/C(=C/c2ccccc2)C[C@H]2C(=O)/C(=C/c3ccccc3)C[C@@H]12 ZINC000025758637 526942794 /nfs/dbraw/zinc/94/27/94/526942794.db2.gz VKZJDFYUWCCNTB-MYHRVDHKSA-N 0 0 314.384 4.332 50 30 DIEARN O=C1/C(=C/c2ccccc2)C[C@@H]2C(=O)/C(=C/c3ccccc3)C[C@H]12 ZINC000025758646 526943589 /nfs/dbraw/zinc/94/35/89/526943589.db2.gz VKZJDFYUWCCNTB-QFKZENECSA-N 0 0 314.384 4.332 50 30 DIEARN O=C1c2cccc3cccc(c23)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000028294680 527127437 /nfs/dbraw/zinc/12/74/37/527127437.db2.gz JNLREAJFINQVRM-GZTJUZNOSA-N 0 0 301.301 4.485 50 30 DIEARN O=C(/C=C\c1ccc2c(c1)OCO2)Sc1ccc(Cl)cc1 ZINC000033280185 527656988 /nfs/dbraw/zinc/65/69/88/527656988.db2.gz OHMLUUXZYIXGOJ-WAPJZHGLSA-N 0 0 318.781 4.401 50 30 DIEARN CC(C)Sc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 ZINC000019995095 535121444 /nfs/dbraw/zinc/12/14/44/535121444.db2.gz HKMAAAIBSYRXDE-UHFFFAOYSA-N 0 0 315.486 4.323 50 30 DIEARN CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O ZINC000169837956 563849553 /nfs/dbraw/zinc/84/95/53/563849553.db2.gz QLTVJMAQXAVTNR-IRXDYDNUSA-N 0 0 310.510 4.163 50 30 DIEARN CCC(Cl)=NOC(=O)Nc1cc(C(F)(F)F)ccc1OC ZINC000252614144 563917819 /nfs/dbraw/zinc/91/78/19/563917819.db2.gz JGJVKXHSHZCFHO-UHFFFAOYSA-N 0 0 324.686 4.225 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@]34C)[C@H]1CC[C@H]2O ZINC000245236704 560037274 /nfs/dbraw/zinc/03/72/74/560037274.db2.gz VHLNMRCAXRWHOK-AMNYOBCLSA-N 0 0 305.462 4.220 50 30 biogenic,in-vitro DIEARN Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1F ZINC000000045998 563211749 /nfs/dbraw/zinc/21/17/49/563211749.db2.gz YAZBULFESSBGEH-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN Cc1cc(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C ZINC000000059968 563212126 /nfs/dbraw/zinc/21/21/26/563212126.db2.gz JFQBYTPVUDZWCM-CAOOACKPSA-N 0 0 304.733 4.321 50 30 DIEARN Oc1ccc(Br)cc1/C=N/c1ccc(F)c(F)c1 ZINC000000097794 563216233 /nfs/dbraw/zinc/21/62/33/563216233.db2.gz YIRLBLIXUGKOFH-REZTVBANSA-N 0 0 312.113 4.184 50 30 DIEARN CCOc1ccccc1/N=C/c1cc(Br)ccc1O ZINC000000100500 563217089 /nfs/dbraw/zinc/21/70/89/563217089.db2.gz UYWQBRBGANFCMK-LICLKQGHSA-N 0 0 320.186 4.304 50 30 DIEARN COc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CCC2 ZINC000000106635 563218126 /nfs/dbraw/zinc/21/81/26/563218126.db2.gz YLQQANNBUYQHGE-HXUWFJFHSA-N 0 0 320.392 4.281 50 30 DIEARN O=C1c2ccccc2S/C1=C\C=C\c1ccccc1[N+](=O)[O-] ZINC000000236082 563232250 /nfs/dbraw/zinc/23/22/50/563232250.db2.gz ZCISVJNNVVQLFK-PFKGSKDKSA-N 0 0 309.346 4.481 50 30 DIEARN CCOc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O ZINC000000358014 563244365 /nfs/dbraw/zinc/24/43/65/563244365.db2.gz CQNARXPJDPTFHE-RQZCQDPDSA-N 0 0 320.732 4.103 50 30 DIEARN CC(=O)Nc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 ZINC000000449586 563256124 /nfs/dbraw/zinc/25/61/24/563256124.db2.gz UEMLSUASBAHVDA-MRXNPFEDSA-N 0 0 320.392 4.088 50 30 DIEARN N#C[C@H](c1ccccc1)c1ccc(Sc2ccccc2)nn1 ZINC000001400150 563282852 /nfs/dbraw/zinc/28/28/52/563282852.db2.gz BXFIKXZZVRUCOB-MRXNPFEDSA-N 0 0 303.390 4.283 50 30 DIEARN FC(F)C(F)(F)Oc1cccc(OC(F)(F)C(F)F)c1 ZINC000002566398 563309953 /nfs/dbraw/zinc/30/99/53/563309953.db2.gz BGSNJTVHTSPYDP-UHFFFAOYSA-N 0 0 310.140 4.160 50 30 DIEARN CCc1ccc(Oc2coc3cc(OCC#N)ccc3c2=O)cc1 ZINC000001915117 563297090 /nfs/dbraw/zinc/29/70/90/563297090.db2.gz QNJVQOFYEQZXEE-UHFFFAOYSA-N 0 0 321.332 4.050 50 30 DIEARN Cc1cc(C)c2c(c1)C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)CC2 ZINC000002632703 563311087 /nfs/dbraw/zinc/31/10/87/563311087.db2.gz JJJJVZNLJWBHKS-XNTDXEJSSA-N 0 0 307.349 4.424 50 30 DIEARN Cc1ccc([C@@H]2C[C@@H]2C(=O)[C@@H](C#N)c2nc3ccccc3o2)s1 ZINC000071892416 563321264 /nfs/dbraw/zinc/32/12/64/563321264.db2.gz PUFTYEUHILNDJN-FRRDWIJNSA-N 0 0 322.389 4.178 50 30 DIEARN CO/N=C/c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000003016060 563321282 /nfs/dbraw/zinc/32/12/82/563321282.db2.gz BPCHSXQZLURBNB-CXUHLZMHSA-N 0 0 306.705 4.021 50 30 DIEARN C/C(=N\OCc1ccc(Cl)cc1)c1ccc(CC#N)s1 ZINC000005223219 563328852 /nfs/dbraw/zinc/32/88/52/563328852.db2.gz WYRQLDLSSRSTGL-WOJGMQOQSA-N 0 0 304.802 4.408 50 30 DIEARN COc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c(OC)c1 ZINC000008682370 563348652 /nfs/dbraw/zinc/34/86/52/563348652.db2.gz VORNBMQZBNPRBR-HNNXBMFYSA-N 0 0 323.392 4.146 50 30 DIEARN CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 ZINC000012436483 563369564 /nfs/dbraw/zinc/36/95/64/563369564.db2.gz JZBHCJHOYVXDIT-UPTIQUDWSA-N 0 0 304.393 4.331 50 30 DIEARN N#Cc1cccnc1Sc1nc2cc(Cl)ccc2s1 ZINC000032735895 563388678 /nfs/dbraw/zinc/38/86/78/563388678.db2.gz JYVWMBKTHRCQHU-UHFFFAOYSA-N 0 0 303.799 4.368 50 30 DIEARN Cc1ccc(/N=C/c2c3c(ccc2O)oc2c3CCCC2)nc1 ZINC000013756631 563388779 /nfs/dbraw/zinc/38/87/79/563388779.db2.gz XVTUKUSNAXULDT-SRZZPIQSSA-N 0 0 306.365 4.471 50 30 DIEARN Cc1ccc(/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)c(C)c1 ZINC000013810834 563389328 /nfs/dbraw/zinc/38/93/28/563389328.db2.gz WMWRRXITUYHYFV-JLJGJNDSSA-N 0 0 324.405 4.344 50 30 DIEARN CC(C)c1ccc([C@@H](C)Nc2ncc([N+](=O)[O-])cc2C#N)cc1 ZINC000032860105 563402996 /nfs/dbraw/zinc/40/29/96/563402996.db2.gz HGYQHIULOWEMRG-GFCCVEGCSA-N 0 0 310.357 4.158 50 30 DIEARN CCC(N=Nc1cccc2cccnc21)c1ccc(OC)cc1 ZINC000015188198 563407769 /nfs/dbraw/zinc/40/77/69/563407769.db2.gz AOFOCZHYZOVWMZ-HEHNFIMWSA-N 0 0 305.381 4.470 50 30 DIEARN CC(C)c1nnc(COc2ccc(-c3ccc(C#N)cc3)cc2)o1 ZINC000072086438 563418383 /nfs/dbraw/zinc/41/83/83/563418383.db2.gz ZKRRIFQTHBIMIC-UHFFFAOYSA-N 0 0 319.364 4.311 50 30 DIEARN Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCCCC1 ZINC000196106532 563433135 /nfs/dbraw/zinc/43/31/35/563433135.db2.gz WRINGWMISXEQLW-UHFFFAOYSA-N 0 0 301.205 4.252 50 30 DIEARN CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1 ZINC000000458846 563448046 /nfs/dbraw/zinc/44/80/46/563448046.db2.gz DKZVHEUAGPYLPQ-UHFFFAOYSA-N 0 0 312.182 4.273 50 30 DIEARN CC[C@@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1 ZINC000067803600 563457794 /nfs/dbraw/zinc/45/77/94/563457794.db2.gz VOAJXIZSFJAZSP-QGZVFWFLSA-N 0 0 317.436 4.215 50 30 DIEARN Cc1cc2cc(CNC(=S)NC3CCCCC3)ccc2[nH]1 ZINC000013878817 563477700 /nfs/dbraw/zinc/47/77/00/563477700.db2.gz UGIGCVSPROZQRI-UHFFFAOYSA-N 0 0 301.459 4.184 50 30 DIEARN CCCCCCCCCNC(=O)c1c(OC)cccc1OC ZINC000097941803 563481144 /nfs/dbraw/zinc/48/11/44/563481144.db2.gz SALXADBIVFXWRX-UHFFFAOYSA-N 0 0 307.434 4.184 50 30 DIEARN COc1ccc(/C=N\Sc2nc3ccccc3s2)cc1 ZINC000205729937 563519120 /nfs/dbraw/zinc/51/91/20/563519120.db2.gz AAHPEOZSGCIZQY-YBEGLDIGSA-N 0 0 300.408 4.431 50 30 DIEARN COc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)ccc2ccccc21 ZINC000100248298 563548669 /nfs/dbraw/zinc/54/86/69/563548669.db2.gz YJPXXEVMOCJNRH-YBFXNURJSA-N 0 0 322.320 4.213 50 30 DIEARN Oc1ccccc1/C=N/CCSCc1ccccc1Cl ZINC000100379340 563550170 /nfs/dbraw/zinc/55/01/70/563550170.db2.gz FMGXSNIOSWYZLJ-WOJGMQOQSA-N 0 0 305.830 4.398 50 30 DIEARN CCCCCCCCCc1cc(C(N)=O)nc(SCCC)n1 ZINC000100698552 563552676 /nfs/dbraw/zinc/55/26/76/563552676.db2.gz ZHJPNBVBHOXOLE-UHFFFAOYSA-N 0 0 323.506 4.371 50 30 DIEARN CCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103537596 563561081 /nfs/dbraw/zinc/56/10/81/563561081.db2.gz SWCPWWJLVFIKKT-UHFFFAOYSA-N 0 0 306.168 4.271 50 30 DIEARN COc1cccc(C(=O)/C=C\c2ccc(Br)cc2)c1 ZINC000033410969 563567620 /nfs/dbraw/zinc/56/76/20/563567620.db2.gz RUMWRPMENJLUAJ-YFHOEESVSA-N 0 0 317.182 4.354 50 30 DIEARN N#Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1Cl ZINC000014686201 563570881 /nfs/dbraw/zinc/57/08/81/563570881.db2.gz SENFRUOLKSXPEF-UHFFFAOYSA-N 0 0 324.689 4.483 50 30 DIEARN Cc1ccccc1[C@H]1S/C(=N\c2ccccc2Cl)NC1=O ZINC000011690323 563576848 /nfs/dbraw/zinc/57/68/48/563576848.db2.gz CDEGNMWONZNPKH-CQSZACIVSA-N 0 0 316.813 4.240 50 30 DIEARN Cc1ccc(CNc2oc(Cc3ccccc3)nc2C#N)cc1 ZINC000000352187 563590038 /nfs/dbraw/zinc/59/00/38/563590038.db2.gz QAWJLRLUKWNKOF-UHFFFAOYSA-N 0 0 303.365 4.058 50 30 DIEARN Oc1ccc2oc3c(c2c1/C=N/c1ccccc1O)CCCC3 ZINC000100483803 563594110 /nfs/dbraw/zinc/59/41/10/563594110.db2.gz CHDRKZJGMVGURL-RGVLZGJSSA-N 0 0 307.349 4.473 50 30 DIEARN CCCCCCCc1nnc(NC(=O)Cc2ccccc2)s1 ZINC000100535297 563595131 /nfs/dbraw/zinc/59/51/31/563595131.db2.gz ABVRYLYBAIIBMP-UHFFFAOYSA-N 0 0 317.458 4.232 50 30 DIEARN Oc1ccc(C=NN(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000252621230 563610603 /nfs/dbraw/zinc/61/06/03/563610603.db2.gz MVSJKTQQXQNEHK-UHFFFAOYSA-N 0 0 316.404 4.429 50 30 DIEARN N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1CCCCCC2 ZINC000000436135 563614402 /nfs/dbraw/zinc/61/44/02/563614402.db2.gz WMRHDVXXGKXBPT-UHFFFAOYSA-N 0 0 319.383 4.477 50 30 DIEARN COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C(C)C)cc1)O2 ZINC000000429845 563616350 /nfs/dbraw/zinc/61/63/50/563616350.db2.gz WSQDFTIWCFNVJC-ZDLGFXPLSA-N 0 0 322.360 4.213 50 30 DIEARN C=CCc1ccc(OCc2nc3ccccc3n2CC)c(OC)c1 ZINC000005235845 563618534 /nfs/dbraw/zinc/61/85/34/563618534.db2.gz BTCFWIWFEVLSHM-UHFFFAOYSA-N 0 0 322.408 4.372 50 30 DIEARN N#Cc1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N ZINC000000105379 563620938 /nfs/dbraw/zinc/62/09/38/563620938.db2.gz NIZDSIGQLYCWQN-UHFFFAOYSA-N 0 0 319.311 4.436 50 30 DIEARN N#Cc1cccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1 ZINC000002627205 563621299 /nfs/dbraw/zinc/62/12/99/563621299.db2.gz GIBSVLVVDUKAFI-BQYQJAHWSA-N 0 0 316.282 4.229 50 30 DIEARN C=CCNC(=S)N(Cc1ccccc1)[C@H](C)c1ccccc1 ZINC000002100479 563634510 /nfs/dbraw/zinc/63/45/10/563634510.db2.gz RVTQYQSGQHKZDY-MRXNPFEDSA-N 0 0 310.466 4.310 50 30 DIEARN COc1ccccc1[C@@H](CC#N)OC(=O)c1ccc(Cl)cc1 ZINC000003151722 563639364 /nfs/dbraw/zinc/63/93/64/563639364.db2.gz XBZZQCFEPLCDNH-MRXNPFEDSA-N 0 0 315.756 4.160 50 30 DIEARN C=CCCC(=O)N1CCS[C@H](c2ccccc2Cl)CC1 ZINC000206992066 563642247 /nfs/dbraw/zinc/64/22/47/563642247.db2.gz OMSPMYPYOBDZDD-HNNXBMFYSA-N 0 0 309.862 4.313 50 30 DIEARN N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000000150620 563645026 /nfs/dbraw/zinc/64/50/26/563645026.db2.gz NCMJKMWLYCMHCQ-UHFFFAOYSA-N 0 0 308.215 4.278 50 30 DIEARN COc1cccc(/C=C\C(=O)c2cccs2)c1OC(F)F ZINC000097992987 563645455 /nfs/dbraw/zinc/64/54/55/563645455.db2.gz XFFUZDPHIPTOIJ-FPLPWBNLSA-N 0 0 310.321 4.254 50 30 DIEARN COc1ccc(/N=C/c2ccc(OC)c3cccc(O)c23)cc1 ZINC000100877633 563645875 /nfs/dbraw/zinc/64/58/75/563645875.db2.gz QBRRXKTXADXYLH-UDWIEESQSA-N 0 0 307.349 4.313 50 30 DIEARN CCCCCCNC=C1Sc2ccc(OCC)cc2C1=O ZINC000101537542 563656339 /nfs/dbraw/zinc/65/63/39/563656339.db2.gz YUGVMUJSZADVHV-VBKFSLOCSA-N 0 0 305.443 4.385 50 30 DIEARN N#Cc1nc(-c2cccc3ccccc32)oc1N1CCCCC1 ZINC000000541924 563668813 /nfs/dbraw/zinc/66/88/13/563668813.db2.gz HYPJNJNPHDWHRX-UHFFFAOYSA-N 0 0 303.365 4.357 50 30 aggregator DIEARN Cc1c(C#N)c2ccccc2n1CC(=O)Nc1cc(C)ccc1C ZINC000000555489 563670280 /nfs/dbraw/zinc/67/02/80/563670280.db2.gz NBUGYOSZMBMZNG-UHFFFAOYSA-N 0 0 317.392 4.077 50 30 DIEARN Cc1c(C#N)c2ccccc2n1CC(=O)Nc1c(C)cccc1C ZINC000000555488 563670283 /nfs/dbraw/zinc/67/02/83/563670283.db2.gz VSYVGHFBFQFVGV-UHFFFAOYSA-N 0 0 317.392 4.077 50 30 DIEARN N#Cc1ccsc1NC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000014626658 563671989 /nfs/dbraw/zinc/67/19/89/563671989.db2.gz QHBUFURVSDYKGW-UHFFFAOYSA-N 0 0 318.401 4.468 50 30 DIEARN C=CC[C@]1(O)C[C@H](c2ccco2)N[C@@H](c2ccco2)[C@@H]1CCC ZINC000013110722 563679684 /nfs/dbraw/zinc/67/96/84/563679684.db2.gz HAJGRIJELRSGMX-SFUIVIKGSA-N 0 0 315.413 4.372 50 30 DIEARN CCOC(=O)c1cccc(NC=CC(=O)c2cc(C)ccc2C)c1 ZINC000044844453 563685378 /nfs/dbraw/zinc/68/53/78/563685378.db2.gz XTOHTZCRSWMDKK-ZHACJKMWSA-N 0 0 323.392 4.289 50 30 DIEARN COc1ccc(NC=CC(=O)c2ccc(C)c(C)c2)cc1OC ZINC000044843902 563685723 /nfs/dbraw/zinc/68/57/23/563685723.db2.gz VISJODWNHOQJEB-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN O=C(C=C1Nc2ccccc2N1)c1ccc(Br)cc1 ZINC000108542865 563688575 /nfs/dbraw/zinc/68/85/75/563688575.db2.gz RRFZDFXJGHHNSM-UHFFFAOYSA-N 0 0 315.170 4.011 50 30 DIEARN CCCCCCCCCCNC(C)=C1SC(=S)NC1=O ZINC000108405331 563688634 /nfs/dbraw/zinc/68/86/34/563688634.db2.gz BERWPHXDUYTXHZ-OUKQBFOZSA-N 0 0 314.520 4.096 50 30 DIEARN Cc1[nH]c(-c2ccccc2)nc1C(=O)C=Cc1ccc(C#N)cc1 ZINC000048276016 563695023 /nfs/dbraw/zinc/69/50/23/563695023.db2.gz QRRSOJKZAJAOAI-VAWYXSNFSA-N 0 0 313.360 4.153 50 30 DIEARN N#C[C@@H]1CCCN(Cc2ccccc2OCc2ccccc2)C1 ZINC000215860584 563707344 /nfs/dbraw/zinc/70/73/44/563707344.db2.gz WDVWKAIIMVMVNV-SFHVURJKSA-N 0 0 306.409 4.001 50 30 DIEARN Cc1nn(CC(C)C)c(Cl)c1/C=C/C(=O)c1ccc(O)cc1 ZINC000007718077 563717521 /nfs/dbraw/zinc/71/75/21/563717521.db2.gz NAFIGAKCVSELRA-CMDGGOBGSA-N 0 0 318.804 4.103 50 30 DIEARN N#Cc1cccc(N[C@@H](C[C@@H]2CCOC2)c2ccc(F)cc2)c1 ZINC000585135265 563781628 /nfs/dbraw/zinc/78/16/28/563781628.db2.gz VVELFSZACCUFNA-KXBFYZLASA-N 0 0 310.372 4.277 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C ZINC000253498944 563784642 /nfs/dbraw/zinc/78/46/42/563784642.db2.gz ILGPJZIKYMIGMU-LPYKTLRWSA-N 0 0 314.469 4.435 50 30 DIEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H]1CC[C@H]2CO ZINC000254851122 563785296 /nfs/dbraw/zinc/78/52/96/563785296.db2.gz LUCIDJBINAIGTD-VHLJGOKISA-N 0 0 302.458 4.127 50 30 DIEARN O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1ccccc1 ZINC000001079457 563788028 /nfs/dbraw/zinc/78/80/28/563788028.db2.gz VFERVKGVFNIHGT-AWEZNQCLSA-N 0 0 323.417 4.276 50 30 DIEARN CCC[C@H]1CCc2c(C#N)c(NC(=O)c3ccco3)sc2C1 ZINC000001054845 563788198 /nfs/dbraw/zinc/78/81/98/563788198.db2.gz AZIZVWUTHBYIFV-NSHDSACASA-N 0 0 314.410 4.370 50 30 DIEARN COc1ccc(C=C2CCCC(C(=O)C(F)(F)F)=C2O)cc1 ZINC000012463578 563796020 /nfs/dbraw/zinc/79/60/20/563796020.db2.gz TYOIURGWQCLWEW-CLHOCLAASA-N 0 0 312.287 4.206 50 30 DIEARN CCCSc1nc2ccccc2n1Cc1cccc(C#N)c1 ZINC000012520356 563797476 /nfs/dbraw/zinc/79/74/76/563797476.db2.gz PDMCIOKCIKRUAZ-UHFFFAOYSA-N 0 0 307.422 4.458 50 30 DIEARN CN(Cc1ccccc1C#N)Cc1ccccc1N1CCCCC1 ZINC000012597549 563803002 /nfs/dbraw/zinc/80/30/02/563803002.db2.gz OWQAJSOOCDUBJI-UHFFFAOYSA-N 0 0 319.452 4.181 50 30 DIEARN CC(N=Nc1nncc(-c2ccccc2)n1)c1ccc(Cl)cc1 ZINC000004564981 563811997 /nfs/dbraw/zinc/81/19/97/563811997.db2.gz JIRHZTVGPJKPAZ-CIAFOILYSA-N 0 0 323.787 4.028 50 30 DIEARN CO/N=C(/CSc1ccc(C)cc1)c1ccc(OC)cc1 ZINC000001382783 563814300 /nfs/dbraw/zinc/81/43/00/563814300.db2.gz IEHSOKPODJUUCM-ZCXUNETKSA-N 0 0 301.411 4.146 50 30 DIEARN N#Cc1c(=O)n(Cc2cccc(Cl)c2)ccc1-c1ccccc1 ZINC000001401906 563818038 /nfs/dbraw/zinc/81/80/38/563818038.db2.gz MZDZRITYUUKHOF-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN CO/N=C(/COc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001404652 563819280 /nfs/dbraw/zinc/81/92/80/563819280.db2.gz ZQPVRCZEWRUXJJ-SDXDJHTJSA-N 0 0 310.180 4.423 50 30 DIEARN C=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C ZINC000014654802 563839485 /nfs/dbraw/zinc/83/94/85/563839485.db2.gz ORFNMFQBYRQSRP-BEWWVQJPSA-N 0 0 322.489 4.064 50 30 biogenic,in-vitro DIEARN Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000101620766 563842990 /nfs/dbraw/zinc/84/29/90/563842990.db2.gz XVOCEKOSQBFFHW-BHYGNILZSA-N 0 0 310.459 4.161 50 30 DIEARN N#CCCN(CCC#N)c1ccc(/C=N/c2ccccc2)cc1 ZINC000002163496 563847433 /nfs/dbraw/zinc/84/74/33/563847433.db2.gz GEWVPFPUUZSDFJ-CJLVFECKSA-N 0 0 302.381 4.071 50 30 DIEARN CCCCCOc1cccc(/C=C2\N=C(OCC)SC2=O)c1 ZINC000075278380 563862435 /nfs/dbraw/zinc/86/24/35/563862435.db2.gz MYOJWPMXCQPJQQ-QINSGFPZSA-N 0 0 319.426 4.262 50 30 DIEARN COc1ccccc1[C@@H](CC(=O)c1ccc(C)cc1)C(C#N)C#N ZINC000000411541 563879170 /nfs/dbraw/zinc/87/91/70/563879170.db2.gz ACIZEAWHXDQPLO-SFHVURJKSA-N 0 0 318.376 4.024 50 30 DIEARN C[C@@H]1CCc2sc(C(=O)O[C@@H]3CCCC[C@H]3C#N)cc2C1 ZINC000239760944 563880385 /nfs/dbraw/zinc/88/03/85/563880385.db2.gz CIPPCXGHUUEFDM-MBNYWOFBSA-N 0 0 303.427 4.112 50 30 DIEARN C=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]3CC[C@@H](O)[C@@]3(C)CC[C@H]12 ZINC000252428542 563884030 /nfs/dbraw/zinc/88/40/30/563884030.db2.gz KMNSRETXNDRTCN-QPIKJRODSA-N 0 0 300.442 4.045 50 30 DIEARN CN(C(=O)c1ccc2ncccc2c1)c1cc(Cl)ccc1C#N ZINC000089364963 563884976 /nfs/dbraw/zinc/88/49/76/563884976.db2.gz VRZOAYPWFBDVDL-UHFFFAOYSA-N 0 0 321.767 4.036 50 30 DIEARN N#Cc1ccccc1CSc1nnc2ccc3ccccc3n21 ZINC000001924171 563886193 /nfs/dbraw/zinc/88/61/93/563886193.db2.gz GWLWDUZAWRBMNS-UHFFFAOYSA-N 0 0 316.389 4.046 50 30 DIEARN C=CCN(C(=O)c1ccc(-c2ccccc2)nc1)C1CCCC1 ZINC000035924890 563890400 /nfs/dbraw/zinc/89/04/00/563890400.db2.gz WRDCJXZSOSVFTM-UHFFFAOYSA-N 0 0 306.409 4.319 50 30 DIEARN Fc1ccccc1/N=C1\NN=C(c2c[nH]c3ccccc32)CS1 ZINC000006840983 563896442 /nfs/dbraw/zinc/89/64/42/563896442.db2.gz KNIMGDJLDGZDNM-UHFFFAOYSA-N 0 0 324.384 4.035 50 30 DIEARN CN(C)c1ccnc(Nc2cc(Cl)cc(Cl)c2)c1C#N ZINC000036383303 563896958 /nfs/dbraw/zinc/89/69/58/563896958.db2.gz HTOFZEWEAQNMLQ-UHFFFAOYSA-N 0 0 307.184 4.070 50 30 DIEARN N#Cc1ccccc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000007001808 563901240 /nfs/dbraw/zinc/90/12/40/563901240.db2.gz LNWBAGYDJMCIOT-UHFFFAOYSA-N 0 0 308.215 4.278 50 30 DIEARN CC[C@H](C)NC(=O)c1ccccc1Sc1ccccc1C#N ZINC000036750449 563904024 /nfs/dbraw/zinc/90/40/24/563904024.db2.gz FWXVVKGZWQVMLR-ZDUSSCGKSA-N 0 0 310.422 4.238 50 30 DIEARN CC[C@@H](C)NC(=O)c1ccccc1Sc1ccccc1C#N ZINC000036750448 563904046 /nfs/dbraw/zinc/90/40/46/563904046.db2.gz FWXVVKGZWQVMLR-CYBMUJFWSA-N 0 0 310.422 4.238 50 30 DIEARN N#Cc1ccc(COC(=O)C2(c3ccccc3)CCCC2)cc1 ZINC000007512649 563907528 /nfs/dbraw/zinc/90/75/28/563907528.db2.gz CRNDZGGWTYEWFA-UHFFFAOYSA-N 0 0 305.377 4.113 50 30 DIEARN COc1cccc(C=Nc2ccc(C)c(Br)c2)c1O ZINC000252460325 563915162 /nfs/dbraw/zinc/91/51/62/563915162.db2.gz DNNUZTPVKAIDPH-UHFFFAOYSA-N 0 0 320.186 4.222 50 30 DIEARN CC1=CC(C)(C)N2C(=O)C(=Nc3ccc(O)cc3)c3cccc1c32 ZINC000252462606 563915364 /nfs/dbraw/zinc/91/53/64/563915364.db2.gz UTGYZGNKOLFHAP-UHFFFAOYSA-N 0 0 318.376 4.055 50 30 DIEARN O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(Cl)cc1 ZINC000252490267 563916003 /nfs/dbraw/zinc/91/60/03/563916003.db2.gz KNKYTZNUYODJGI-ZROIWOOFSA-N 0 0 318.159 4.338 50 30 DIEARN C=CCN(CC=C)c1cc(Oc2ccc(F)cc2Cl)ncn1 ZINC000037378271 563916480 /nfs/dbraw/zinc/91/64/80/563916480.db2.gz BZNQEVMVMMMVBQ-UHFFFAOYSA-N 0 0 319.767 4.240 50 30 DIEARN O=C1C(=Nc2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000252593471 563917411 /nfs/dbraw/zinc/91/74/11/563917411.db2.gz BKDJQKWSOBVCMR-UHFFFAOYSA-N 0 0 312.372 4.354 50 30 DIEARN CCCN1C(=O)/C(=C\c2cccnc2)SC1=Nc1ccccc1 ZINC000252619915 563918285 /nfs/dbraw/zinc/91/82/85/563918285.db2.gz LUHVFJLVPGWGCB-OLKMIDAGSA-N 0 0 323.421 4.096 50 30 DIEARN O=C(/C=C/c1ccc(Br)cc1)c1ccccc1F ZINC000007741034 563918806 /nfs/dbraw/zinc/91/88/06/563918806.db2.gz YSCUFIRWCPPZKO-JXMROGBWSA-N 0 0 305.146 4.484 50 30 DIEARN Oc1ccc2ccccc2c1C=Nc1cccc2nsnc21 ZINC000252623789 563919096 /nfs/dbraw/zinc/91/90/96/563919096.db2.gz OZEIWQDOZYBVKI-UHFFFAOYSA-N 0 0 305.362 4.301 50 30 DIEARN C=CCc1c(C)nc(-c2ccccc2)nc1N=NCc1ccco1 ZINC000252625541 563919291 /nfs/dbraw/zinc/91/92/91/563919291.db2.gz QMHUTGKXSKMXOQ-UHFFFAOYSA-N 0 0 318.380 4.220 50 30 DIEARN C=CCNc1nc(-c2ccc(Br)cc2)c(C)s1 ZINC000007843322 563920075 /nfs/dbraw/zinc/92/00/75/563920075.db2.gz YBPTZYATNMWATR-UHFFFAOYSA-N 0 0 309.232 4.479 50 30 DIEARN CCOc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1 ZINC000000075295 563926459 /nfs/dbraw/zinc/92/64/59/563926459.db2.gz ICQAXJAVXSADMM-UHFFFAOYSA-N 0 0 305.337 4.356 50 30 DIEARN N#Cc1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 ZINC000000060004 563926469 /nfs/dbraw/zinc/92/64/69/563926469.db2.gz HCZDQIRWZHJGNN-UHFFFAOYSA-N 0 0 302.786 4.014 50 30 DIEARN CSc1nc(-c2ccccc2)nc(Nc2ccccc2)c1C#N ZINC000000132134 563926543 /nfs/dbraw/zinc/92/65/43/563926543.db2.gz PKJWAMWBWHUNNH-UHFFFAOYSA-N 0 0 318.405 4.481 50 30 DIEARN C[C@H]1CCc2c(C#N)c(NC(=O)Nc3ccccc3)sc2C1 ZINC000000433847 563926849 /nfs/dbraw/zinc/92/68/49/563926849.db2.gz GTTAPPWQQLDMKW-NSHDSACASA-N 0 0 311.410 4.389 50 30 DIEARN N#Cc1cccc(Oc2ccc(C(=O)c3ccccc3)cc2)c1C#N ZINC000000453368 563926860 /nfs/dbraw/zinc/92/68/60/563926860.db2.gz CNRLUMGJUZNATM-UHFFFAOYSA-N 0 0 324.339 4.453 50 30 DIEARN N#Cc1ccccc1COc1c(Cl)cc(C=O)cc1Cl ZINC000000453636 563926923 /nfs/dbraw/zinc/92/69/23/563926923.db2.gz NNDXSMGSIKDHJS-UHFFFAOYSA-N 0 0 306.148 4.257 50 30 DIEARN N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2 ZINC000000528419 563927002 /nfs/dbraw/zinc/92/70/02/563927002.db2.gz NCEIABIHNRITDD-UHFFFAOYSA-N 0 0 317.801 4.406 50 30 DIEARN Cc1c(C#N)c2nc3ccccc3n2c(N2CCCC2)c1C(C)C ZINC000000522339 563927021 /nfs/dbraw/zinc/92/70/21/563927021.db2.gz VHSPHXGGESSHHF-UHFFFAOYSA-N 0 0 318.424 4.391 50 30 DIEARN CC(/C=N/NC(=S)Nc1cccc(C)c1)=C/c1ccccc1 ZINC000008656264 563927473 /nfs/dbraw/zinc/92/74/73/563927473.db2.gz HSQJKZPRCNWIGM-ZEWRTSCZSA-N 0 0 309.438 4.371 50 30 DIEARN CCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2 ZINC000012437255 563928686 /nfs/dbraw/zinc/92/86/86/563928686.db2.gz UMOUNYMKXJEVMB-UHFFFAOYSA-N 0 0 315.486 4.324 50 30 DIEARN CSc1ccc(C(=O)/C=C/c2ccc3nccnc3c2)cc1 ZINC000013014130 563929133 /nfs/dbraw/zinc/92/91/33/563929133.db2.gz MTNOFHFGMLNZOU-YCRREMRBSA-N 0 0 306.390 4.248 50 30 DIEARN COc1cccc(/C(=N/O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)c1 ZINC000013142303 563929246 /nfs/dbraw/zinc/92/92/46/563929246.db2.gz DRMZBSXFRAHMSU-REFFOULNSA-N 0 0 301.773 4.331 50 30 DIEARN CCc1c(C)sc(NC(=O)c2ccc(Cl)s2)c1C#N ZINC000013327572 563929511 /nfs/dbraw/zinc/92/95/11/563929511.db2.gz CTLAWGRFLGSTRJ-UHFFFAOYSA-N 0 0 310.831 4.458 50 30 DIEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCCCC1)CCCC2 ZINC000020827534 563931846 /nfs/dbraw/zinc/93/18/46/563931846.db2.gz VMGHAIWCWXWUTK-UHFFFAOYSA-N 0 0 307.397 4.082 50 30 DIEARN Cc1ccc(C)c(C(=O)/C=C\c2csc(-c3ncccn3)n2)c1 ZINC000096308920 563936322 /nfs/dbraw/zinc/93/63/22/563936322.db2.gz DYDBESSAVAFRFM-SREVYHEPSA-N 0 0 321.405 4.113 50 30 DIEARN Cc1[nH]c(-c2ccccc2)nc1C(=O)C=Cc1ccc(C#N)cc1 ZINC000096305612 563936331 /nfs/dbraw/zinc/93/63/31/563936331.db2.gz QRRSOJKZAJAOAI-QXMHVHEDSA-N 0 0 313.360 4.153 50 30 DIEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCCCCC1 ZINC000096346539 563936423 /nfs/dbraw/zinc/93/64/23/563936423.db2.gz SOBAOASHHCBPLX-CVEARBPZSA-N 0 0 307.397 4.198 50 30 DIEARN N#Cc1cnn2c1nc(-c1cccc3ccccc31)cc2C(F)F ZINC000002766577 563940696 /nfs/dbraw/zinc/94/06/96/563940696.db2.gz BJUDYPHVMVAGGQ-UHFFFAOYSA-N 0 0 320.302 4.359 50 30 DIEARN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1C ZINC000002766837 563940729 /nfs/dbraw/zinc/94/07/29/563940729.db2.gz HNSVTGNIHXIPAA-KGLIPLIRSA-N 0 0 320.318 4.032 50 30 DIEARN N#Cc1cccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)c1 ZINC000030366853 563942822 /nfs/dbraw/zinc/94/28/22/563942822.db2.gz VMXUIMPIWFBTOH-QGZVFWFLSA-N 0 0 310.784 4.189 50 30 DIEARN CC(=O)C(=Cc1cc(C)n(-c2ccc(C)cc2C)c1C)C(C)=O ZINC000003193079 563942864 /nfs/dbraw/zinc/94/28/64/563942864.db2.gz GPTGMFGHCZCCQW-UHFFFAOYSA-N 0 0 309.409 4.272 50 30 DIEARN C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N ZINC000003515033 563944051 /nfs/dbraw/zinc/94/40/51/563944051.db2.gz MWJDNYBJSBVWRH-NSHDSACASA-N 0 0 316.813 4.331 50 30 DIEARN C#Cc1cccc(NC(=O)[C@H](C)Oc2cccc(C(C)C)c2)c1 ZINC000059300448 563945601 /nfs/dbraw/zinc/94/56/01/563945601.db2.gz WEYQDAFAKVIMNQ-HNNXBMFYSA-N 0 0 307.393 4.197 50 30 DIEARN N#Cc1cccc(NC(=O)c2cc(C3CC3)nc3ccccc32)c1 ZINC000008135441 563946754 /nfs/dbraw/zinc/94/67/54/563946754.db2.gz SUXKTEIALWKBCP-UHFFFAOYSA-N 0 0 313.360 4.236 50 30 DIEARN CN(Cc1ccccc1)c1oc(/C=C/c2cccs2)nc1C#N ZINC000008374976 563947992 /nfs/dbraw/zinc/94/79/92/563947992.db2.gz JIGOBVWUXZWHEH-MDZDMXLPSA-N 0 0 321.405 4.415 50 30 DIEARN N#Cc1ccc(-c2nc(-c3ccco3)c(-c3ccco3)[nH]2)cc1 ZINC000008395457 563948475 /nfs/dbraw/zinc/94/84/75/563948475.db2.gz QDCRNSOZFUPQCX-UHFFFAOYSA-N 0 0 301.305 4.468 50 30 DIEARN Cc1ccc(-c2cc(C(=O)Oc3ccc(C#N)cc3)no2)cc1C ZINC000008586511 563949241 /nfs/dbraw/zinc/94/92/41/563949241.db2.gz XTHKHLJCYJCAQO-UHFFFAOYSA-N 0 0 318.332 4.049 50 30 DIEARN CC(C)CCOc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000008561113 563949286 /nfs/dbraw/zinc/94/92/86/563949286.db2.gz UMAQHPQQACFLJX-UHFFFAOYSA-N 0 0 308.381 4.235 50 30 DIEARN Cc1ccc(C[C@H](C#N)Sc2nccc(C(F)(F)F)n2)cc1 ZINC000068371801 563951169 /nfs/dbraw/zinc/95/11/69/563951169.db2.gz AQADIBGMPYYGRI-GFCCVEGCSA-N 0 0 323.343 4.031 50 30 DIEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(F)cc1)C2=O ZINC000008992624 563951947 /nfs/dbraw/zinc/95/19/47/563951947.db2.gz WMBZOYWPGJYBIC-NVMNQCDNSA-N 0 0 310.324 4.397 50 30 biogenic DIEARN C[C@H](CCCc1ccccc1)NC(=O)Nc1ccccc1C#N ZINC000009517178 563956661 /nfs/dbraw/zinc/95/66/61/563956661.db2.gz MQJSKZYPLDBJPM-OAHLLOKOSA-N 0 0 307.397 4.091 50 30 DIEARN Cc1[nH]c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2c1C ZINC000009552120 563956819 /nfs/dbraw/zinc/95/68/19/563956819.db2.gz HYLDKRVNPYPULH-UHFFFAOYSA-N 0 0 304.349 4.013 50 30 DIEARN C=CCN1C(=O)C2=C(CCCC2)[C@@H]1c1c(C)n(C)c2ccccc21 ZINC000009668895 563957280 /nfs/dbraw/zinc/95/72/80/563957280.db2.gz XMUPZFIVZHFTKN-HXUWFJFHSA-N 0 0 320.436 4.427 50 30 DIEARN C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O ZINC000025722933 568412815 /nfs/dbraw/zinc/41/28/15/568412815.db2.gz SNDVMQGQCDITNS-MAEFMKOSSA-N 0 0 302.414 4.002 50 30 DIEARN C=C(C)CN(CC)C(=O)c1cccc(-c2ccc(NC)cc2)c1 ZINC000299801058 568413105 /nfs/dbraw/zinc/41/31/05/568413105.db2.gz XMUCICVYKHRSLO-UHFFFAOYSA-N 0 0 308.425 4.434 50 30 DIEARN CC(C)c1ccc2c(c1)C(=NNc1cccc(Cl)c1)C(=O)N2 ZINC000009750602 568418368 /nfs/dbraw/zinc/41/83/68/568418368.db2.gz GCKUDLIDUITYEG-UHFFFAOYSA-N 0 0 313.788 4.232 50 30 DIEARN N#Cc1c(/N=C/c2ccc([N+](=O)[O-])s2)sc2c1CCCC2 ZINC000000060009 1038008664 /nfs/dbraw/zinc/00/86/64/1038008664.db2.gz ZKHOKGBGJMCPST-LZYBPNLTSA-N 0 0 317.395 4.219 50 30 DIEARN COc1nc2ccccc2cc1/C=C/C(=O)c1cccc(F)c1 ZINC000170615646 1038135576 /nfs/dbraw/zinc/13/55/76/1038135576.db2.gz VBHMJDWKUGLXKM-MDZDMXLPSA-N 0 0 307.324 4.279 50 30 DIEARN C[C@H](CC#CCN1CCCC[C@H]1c1cccnc1)OC(C)(C)C ZINC000003627266 1038925153 /nfs/dbraw/zinc/92/51/53/1038925153.db2.gz UVYNJXMISCVARO-MJGOQNOKSA-N 0 0 314.473 4.206 50 30 DIEARN O=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000096766914 1041118297 /nfs/dbraw/zinc/11/82/97/1041118297.db2.gz OXVABUMATQZIGH-YFHOEESVSA-N 0 0 319.263 4.092 50 30 DIEARN N#Cc1ccccc1NC(=O)CSCc1ccc(Cl)cc1 ZINC000013944971 1041503101 /nfs/dbraw/zinc/50/31/01/1041503101.db2.gz FYRPJMUGIRJOMJ-UHFFFAOYSA-N 0 0 316.813 4.084 50 30 DIEARN CN(C)c1cccc(C(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1 ZINC000102941199 1041622853 /nfs/dbraw/zinc/62/28/53/1041622853.db2.gz TZSZMSWOYOUGTB-ZHZULCJRSA-N 0 0 320.436 4.247 50 30 DIEARN N#C[C@@H](C(=O)c1cc2ccccc2[nH]1)c1nc2ccccc2s1 ZINC000047365510 1041825651 /nfs/dbraw/zinc/82/56/51/1041825651.db2.gz JUKXWVGWZBVVFT-LBPRGKRZSA-N 0 0 317.373 4.268 50 30 DIEARN Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000004838182 1042058154 /nfs/dbraw/zinc/05/81/54/1042058154.db2.gz ZGWNQUSJIVJVQT-SOFGYWHQSA-N 0 0 305.333 4.101 50 30 DIEARN C=CCc1cccc(Cl)c1OCCSc1ncccn1 ZINC000005013332 1042135497 /nfs/dbraw/zinc/13/54/97/1042135497.db2.gz UBHRBNVGHYHEJT-UHFFFAOYSA-N 0 0 306.818 4.030 50 30 DIEARN C[C@@]12CC=C3[C@@H](CCC4=CC(=O)[C@H](F)C[C@@]43C)[C@H]1CC[C@]2(C)O ZINC000257357113 1042496959 /nfs/dbraw/zinc/49/69/59/1042496959.db2.gz MCBUDGHRLJAMOZ-QIABVPJPSA-N 0 0 318.432 4.137 50 30 DIEARN O=C1c2ccccc2CC/C1=C\c1ccc(-n2ccnc2)c(F)c1 ZINC000025056902 1042974511 /nfs/dbraw/zinc/97/45/11/1042974511.db2.gz DOTXCRNVEYSUCP-LFIBNONCSA-N 0 0 318.351 4.224 50 30 DIEARN CCN1C/C(=C/c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000025227468 1043594667 /nfs/dbraw/zinc/59/46/67/1043594667.db2.gz BKTJHWMQZDRBMI-FOIMCPNXSA-N 0 0 315.463 4.181 50 30 DIEARN CN(CCC#N)c1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 ZINC000006551274 1044496892 /nfs/dbraw/zinc/49/68/92/1044496892.db2.gz GMWYATYUGAUNAW-LFYBBSHMSA-N 0 0 308.356 4.072 50 30 DIEARN Cc1cccc(NC=C(Br)C(=O)C(F)(F)F)c1C ZINC000003167472 1044643972 /nfs/dbraw/zinc/64/39/72/1044643972.db2.gz ILMFCRJHUAASCL-RMKNXTFCSA-N 0 0 322.124 4.083 50 30 DIEARN O=C(/C=C/c1ccc(F)c(F)c1)c1nc2ccccc2s1 ZINC000007335932 1044659313 /nfs/dbraw/zinc/65/93/13/1044659313.db2.gz NOAYPLJRGHDTRN-SOFGYWHQSA-N 0 0 301.317 4.471 50 30 DIEARN Cc1cc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)cc(C)c1O ZINC000007717239 1044674478 /nfs/dbraw/zinc/67/44/78/1044674478.db2.gz BMAJLFJQIYZPBD-GQCTYLIASA-N 0 0 324.376 4.066 50 30 DIEARN COc1ccc(C(=O)/C=C/c2ccsc2)cc1Br ZINC000007717724 1044675376 /nfs/dbraw/zinc/67/53/76/1044675376.db2.gz AJELEHSVWUSWIQ-DUXPYHPUSA-N 0 0 323.211 4.415 50 30 DIEARN Cc1cc(C(=O)/C=C/c2ccc(O)c(Br)c2)c(C)o1 ZINC000008131940 1044710146 /nfs/dbraw/zinc/71/01/46/1044710146.db2.gz BAWHRHFLHVBCIN-HWKANZROSA-N 0 0 321.170 4.261 50 30 DIEARN Cc1ccc(/C=C/C(=O)c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000013001901 1045131584 /nfs/dbraw/zinc/13/15/84/1045131584.db2.gz CNUTUWVQCIDNKS-CMDGGOBGSA-N 0 0 324.361 4.409 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)cc1O ZINC000007739279 1045619119 /nfs/dbraw/zinc/61/91/19/1045619119.db2.gz DKKGKJWDYYHYBL-SOFGYWHQSA-N 0 0 322.282 4.316 50 30 DIEARN O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 ZINC000007743634 1045648620 /nfs/dbraw/zinc/64/86/20/1045648620.db2.gz NYYLJTYDWVMONP-GQCTYLIASA-N 0 0 320.266 4.330 50 30 DIEARN CC(C)c1ccc(/C=C(/C(=O)OCC#N)c2cccs2)cc1 ZINC000089893384 1046324433 /nfs/dbraw/zinc/32/44/33/1046324433.db2.gz MULXCUMTZLZHKB-FOWTUZBSSA-N 0 0 311.406 4.479 50 30 DIEARN COc1nc2ccccc2cc1/C=C/C(=O)c1ccc(F)cc1 ZINC000097165229 1047020867 /nfs/dbraw/zinc/02/08/67/1047020867.db2.gz GCVYBHYMFNDJNN-DHZHZOJOSA-N 0 0 307.324 4.279 50 30 DIEARN Cc1cccc(NC(=S)NN=C2CCCCc3ccccc32)c1 ZINC000254294407 1047181395 /nfs/dbraw/zinc/18/13/95/1047181395.db2.gz JIODEUBRLZTWKM-UHFFFAOYSA-N 0 0 323.465 4.412 50 30 aggregator DIEARN Cc1cccc(NC(=S)NN=C[C@@H](C)c2ccccc2)c1C ZINC000254839235 1047253487 /nfs/dbraw/zinc/25/34/87/1047253487.db2.gz FOSILCCZOQUSSZ-CQSZACIVSA-N 0 0 311.454 4.379 50 30 DIEARN CCCCCC1=CCCC1=NNC(=S)NCc1ccccc1 ZINC000254852954 1047256242 /nfs/dbraw/zinc/25/62/42/1047256242.db2.gz BVBFDQNXYDRPFN-UHFFFAOYSA-N 0 0 315.486 4.307 50 30 DIEARN CCc1cccc2c(/C=C3/Cc4c(cccc4O)C3=O)c[nH]c21 ZINC000083827700 1048818463 /nfs/dbraw/zinc/81/84/63/1048818463.db2.gz SNGQLYDZABVSAM-LCYFTJDESA-N 0 0 303.361 4.258 50 30 DIEARN C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F)c1ccc(C#N)cc1 ZINC000071186470 1049551244 /nfs/dbraw/zinc/55/12/44/1049551244.db2.gz OFWJJZULRPBCAP-GLQYFDAESA-N 0 0 324.346 4.104 50 30 DIEARN C/C(C=NNC(=S)Nc1ccccc1F)=C\c1ccccc1 ZINC000254290416 1049592163 /nfs/dbraw/zinc/59/21/63/1049592163.db2.gz MFMBYAIWNLTBQE-AOWAQQDZSA-N 0 0 313.401 4.201 50 30 DIEARN Cc1cc(C=NNc2nc3ccccc3[nH]2)c(C)n1CC(C)C ZINC000254518321 1049785053 /nfs/dbraw/zinc/78/50/53/1049785053.db2.gz ADCRUGPVXQFBCV-UHFFFAOYSA-N 0 0 309.417 4.083 50 30 DIEARN C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)N=N1 ZINC000952882904 1051122085 /nfs/dbraw/zinc/12/20/85/1051122085.db2.gz ZABQQRMQGHIFJD-SFHVURJKSA-N 0 0 321.424 4.096 50 30 DIEARN N#Cc1ccc(/C=C/c2ccc(OCc3cscn3)cc2)nc1 ZINC000032936535 1052619987 /nfs/dbraw/zinc/61/99/87/1052619987.db2.gz SUZFQIBKEBTWNY-ORCRQEGFSA-N 0 0 319.389 4.159 50 30 DIEARN O=C(/C=C\c1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 ZINC000033472212 1053694637 /nfs/dbraw/zinc/69/46/37/1053694637.db2.gz NYYLJTYDWVMONP-XQRVVYSFSA-N 0 0 320.266 4.330 50 30 DIEARN CCn1c2ccc(C(C)=NO)cc2c2cc(C(C)=NO)ccc21 ZINC000252679878 1054685031 /nfs/dbraw/zinc/68/50/31/1054685031.db2.gz SMADFIJMWGFTLC-UHFFFAOYSA-N 0 0 309.369 4.211 50 30 DIEARN Cc1ccc(C#N)c(SCc2cccc(Br)c2)n1 ZINC000000377333 1056341698 /nfs/dbraw/zinc/34/16/98/1056341698.db2.gz KTDCSCIKVSGLTH-UHFFFAOYSA-N 0 0 319.227 4.317 50 30 DIEARN CC(=NNc1nc(C)cc(=O)[nH]1)c1ccc(C2CCCCC2)cc1 ZINC000606346822 1057612535 /nfs/dbraw/zinc/61/25/35/1057612535.db2.gz BXONOFZQRKAVHQ-UHFFFAOYSA-N 0 0 324.428 4.374 50 30 DIEARN C=CCc1ccc(OC)c(O[C@H](C)c2nc3ccccc3[nH]2)c1 ZINC000076555427 185022524 /nfs/dbraw/zinc/02/25/24/185022524.db2.gz WIILWTIRHKFPEW-CYBMUJFWSA-N 0 0 308.381 4.440 50 30 DIEARN N#C[C@@H]1CCCN(C(=O)Nc2cccc(Cc3ccccc3)c2)C1 ZINC000095523932 185377652 /nfs/dbraw/zinc/37/76/52/185377652.db2.gz NGYLHTDPFFTUAH-SFHVURJKSA-N 0 0 319.408 4.045 50 30 DIEARN COc1ccc(C(=O)/C=C\c2cccs2)cc1Br ZINC000096766130 185386700 /nfs/dbraw/zinc/38/67/00/185386700.db2.gz VRSHSUFPSGXVPW-WAYWQWQTSA-N 0 0 323.211 4.415 50 30 DIEARN COc1ccc(/C=C\C(=O)c2cc3ccccc3o2)cc1OC ZINC000096766986 185386918 /nfs/dbraw/zinc/38/69/18/185386918.db2.gz HIZDNYWRVRLCBC-CLFYSBASSA-N 0 0 308.333 4.346 50 30 DIEARN CCN(CC)c1ccc(/C=C2/Cc3c(cccc3O)C2=O)cc1 ZINC000096931910 185392404 /nfs/dbraw/zinc/39/24/04/185392404.db2.gz MYVGHEGEQXNXAH-QINSGFPZSA-N 0 0 307.393 4.061 50 30 DIEARN N#Cc1cccc(C(=O)N(Cc2ccoc2)Cc2cccs2)c1 ZINC000090612072 185306709 /nfs/dbraw/zinc/30/67/09/185306709.db2.gz JOEWZZCPZOBVKH-UHFFFAOYSA-N 0 0 322.389 4.055 50 30 DIEARN CN(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccccc1 ZINC000082110888 192357775 /nfs/dbraw/zinc/35/77/75/192357775.db2.gz VAJBWFNCXKTBTP-UHFFFAOYSA-N 0 0 322.330 4.425 50 30 DIEARN Cc1ccccc1/C=C1\CN(C)C/C(=C/c2ccccc2C)C1=O ZINC000023230517 190649451 /nfs/dbraw/zinc/64/94/51/190649451.db2.gz UIVIGAYSWQMFGB-AYRZQKSOSA-N 0 0 317.432 4.285 50 30 DIEARN Cc1ccsc1-c1cc(-c2scnc2C)nc(N)c1C#N ZINC000071714734 191010730 /nfs/dbraw/zinc/01/07/30/191010730.db2.gz NPVALZYCBWVYSV-UHFFFAOYSA-N 0 0 312.423 4.004 50 30 DIEARN C[C@@H]1OCc2c1nc(N)c(C#N)c2-c1ccccc1-c1ccco1 ZINC000071760356 191025978 /nfs/dbraw/zinc/02/59/78/191025978.db2.gz MRLQSMVCZBJHKJ-NSHDSACASA-N 0 0 317.348 4.054 50 30 DIEARN Cc1nc(C#N)c(NCc2ccc(Oc3ccccc3)cc2)o1 ZINC000072238603 191082060 /nfs/dbraw/zinc/08/20/60/191082060.db2.gz CVYZQZJRKAAFGV-UHFFFAOYSA-N 0 0 305.337 4.259 50 30 DIEARN C[C@H]1CCC[C@H](C)C1NC(=O)Nc1cc(C#N)cn1C(C)(C)C ZINC000072289010 191107113 /nfs/dbraw/zinc/10/71/13/191107113.db2.gz DSMRWFHPTNKOHL-STQMWFEESA-N 0 0 316.449 4.061 50 30 DIEARN COc1ccc(-c2cc(C#N)c(NC(=O)c3ccccc3)o2)cc1 ZINC000000144030 180707254 /nfs/dbraw/zinc/70/72/54/180707254.db2.gz RQRFQSROKRSVBW-UHFFFAOYSA-N 0 0 318.332 4.079 50 30 DIEARN CCc1ccc(/C=C2/Sc3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000000228391 180732591 /nfs/dbraw/zinc/73/25/91/180732591.db2.gz LRWJTLNXFRZXOW-MHWRWJLKSA-N 0 0 311.362 4.487 50 30 DIEARN Cc1ccc([C@@H](CC(=O)c2cccs2)C(C#N)C#N)c(C)c1 ZINC000000270539 180743914 /nfs/dbraw/zinc/74/39/14/180743914.db2.gz VGLZNLDTOBJFFA-INIZCTEOSA-N 0 0 308.406 4.385 50 30 DIEARN Cc1cc(C)c(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000000272061 180744188 /nfs/dbraw/zinc/74/41/88/180744188.db2.gz AELUMXLICQKJTC-CAOOACKPSA-N 0 0 304.733 4.321 50 30 DIEARN Cc1ccsc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 ZINC000000276304 180745949 /nfs/dbraw/zinc/74/59/49/180745949.db2.gz MKBNUSSRVJOTNT-UHFFFAOYSA-N 0 0 314.406 4.185 50 30 DIEARN CCc1c(C)sc(NC(=O)Cc2ccc(Cl)cc2)c1C#N ZINC000000334702 180760688 /nfs/dbraw/zinc/76/06/88/180760688.db2.gz UYDCFDRVNMCSTB-UHFFFAOYSA-N 0 0 318.829 4.325 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)c(Cl)c1 ZINC000000514038 180810638 /nfs/dbraw/zinc/81/06/38/180810638.db2.gz IGNNGNCKXKIJLE-UHFFFAOYSA-N 0 0 316.813 4.323 50 30 DIEARN CC(C)C(=O)c1cn(Cc2ccccc2C#N)c2ccccc12 ZINC000000560864 180822103 /nfs/dbraw/zinc/82/21/03/180822103.db2.gz YCHSQBCMAGEZSV-UHFFFAOYSA-N 0 0 302.377 4.400 50 30 DIEARN C=CCn1c2c(c(=S)nc1-c1cccc(OC)c1)CCCC2 ZINC000001061861 180844624 /nfs/dbraw/zinc/84/46/24/180844624.db2.gz HWPXPXOJNJJYPE-UHFFFAOYSA-N 0 0 312.438 4.353 50 30 DIEARN Cc1cc(C)c2cccc(NC=C3C(=O)CC(C)(C)CC3=O)c2n1 ZINC000001107098 180847382 /nfs/dbraw/zinc/84/73/82/180847382.db2.gz ZWNTUAWZLMMLPD-UHFFFAOYSA-N 0 0 322.408 4.106 50 30 DIEARN O=C1C=C(Nc2ccc(Cl)cc2Cl)c2ccccc2C1=O ZINC000001625333 180880745 /nfs/dbraw/zinc/88/07/45/180880745.db2.gz MRGJCOYHWKNGKV-UHFFFAOYSA-N 0 0 318.159 4.212 50 30 DIEARN C=CCNC(=S)N(Cc1ccccc1)[C@@H](C)c1ccccc1 ZINC000002100477 180909926 /nfs/dbraw/zinc/90/99/26/180909926.db2.gz RVTQYQSGQHKZDY-INIZCTEOSA-N 0 0 310.466 4.310 50 30 DIEARN Cc1cc(C=C2C(=O)CC(C)(C)CC2=O)c(C)n1-c1ccccc1 ZINC000003177168 180989049 /nfs/dbraw/zinc/98/90/49/180989049.db2.gz JWIDJTNAKDLWER-UHFFFAOYSA-N 0 0 321.420 4.436 50 30 DIEARN Cc1ccc(S[C@H](C)C(=O)Nc2ccccc2C#N)cc1C ZINC000003368724 181012257 /nfs/dbraw/zinc/01/22/57/181012257.db2.gz CNUUAYUIIIFFGH-CQSZACIVSA-N 0 0 310.422 4.294 50 30 DIEARN COc1ccc(/C=C2\CCC(=C3SCCS3)C2=O)cc1 ZINC000003353317 181010674 /nfs/dbraw/zinc/01/06/74/181010674.db2.gz RRYRAWQVLPPSES-ZRDIBKRKSA-N 0 0 304.436 4.133 50 30 DIEARN CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(cccc2C)s1 ZINC000003421078 181017363 /nfs/dbraw/zinc/01/73/63/181017363.db2.gz MCWMUASDQMBRRN-UHFFFAOYSA-N 0 0 321.405 4.143 50 30 DIEARN N#CCSc1nnc(-c2ccccc2F)n1C1CCCCC1 ZINC000003572757 181036740 /nfs/dbraw/zinc/03/67/40/181036740.db2.gz JHXNMUKGIMICQH-UHFFFAOYSA-N 0 0 316.405 4.205 50 30 DIEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1 ZINC000003611774 181040643 /nfs/dbraw/zinc/04/06/43/181040643.db2.gz XEUNORAFDKHRQK-UHFFFAOYSA-N 0 0 308.215 4.278 50 30 DIEARN C#CCSc1nc2ccccc2n1C(=O)/C=C/c1ccccc1 ZINC000003877286 181051803 /nfs/dbraw/zinc/05/18/03/181051803.db2.gz AWYLKVSTRWMRAJ-OUKQBFOZSA-N 0 0 318.401 4.115 50 30 DIEARN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003814422 181047314 /nfs/dbraw/zinc/04/73/14/181047314.db2.gz GCKMFJBGXUYNAG-HLXURNFRSA-N 0 0 302.458 4.269 50 30 biogenic,fda DIEARN CC1(C)c2ccccc2N2C[C@H](O)CC(/C=N/c3ccccc3)=C21 ZINC000004000211 181060622 /nfs/dbraw/zinc/06/06/22/181060622.db2.gz GMZNFWJACWWJFX-NEIHUHTASA-N 0 0 318.420 4.205 50 30 biogenic DIEARN CC1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1 ZINC000004327189 181098579 /nfs/dbraw/zinc/09/85/79/181098579.db2.gz KGSWYOABRZQXQH-UHFFFAOYSA-N 0 0 301.777 4.103 50 30 DIEARN COc1ccc(C(=O)/C=C/c2coc3ccc(C)cc3c2=O)cc1 ZINC000004348888 181101050 /nfs/dbraw/zinc/10/10/50/181101050.db2.gz NLVORUBNQNGROV-RMKNXTFCSA-N 0 0 320.344 4.006 50 30 biogenic DIEARN Cc1nnc(SCc2ccccc2C#N)n1-c1ccc(C)cc1 ZINC000004354828 181101957 /nfs/dbraw/zinc/10/19/57/181101957.db2.gz JLMCHIRXHRIRLN-UHFFFAOYSA-N 0 0 320.421 4.048 50 30 DIEARN O=[N+]([O-])c1ccc(-c2csc(N=NCc3ccccc3)n2)cc1 ZINC000004361115 181102562 /nfs/dbraw/zinc/10/25/62/181102562.db2.gz QDUHPOFQZYEJFL-LICLKQGHSA-N 0 0 324.365 4.164 50 30 DIEARN O=C(/C=C(\C(=O)c1ccccc1)c1ccccc1)c1ccco1 ZINC000004377899 181104303 /nfs/dbraw/zinc/10/43/03/181104303.db2.gz ZJRXKPPRMICGGN-VKAVYKQESA-N 0 0 302.329 4.429 50 30 DIEARN C=CCOc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2C)cc1 ZINC000004388979 181106160 /nfs/dbraw/zinc/10/61/60/181106160.db2.gz RVYAOBRCMZFBAI-TZIWHRDSSA-N 0 0 318.420 4.205 50 30 DIEARN Cc1ccc(O)c(C(=O)/C=C/c2ccc(Br)cc2)c1 ZINC000004393128 181106879 /nfs/dbraw/zinc/10/68/79/181106879.db2.gz XIPRBIIIPOOPMM-WEVVVXLNSA-N 0 0 317.182 4.359 50 30 DIEARN C/C(=N/N=c1\scc(C)n1-c1ccccc1)c1ccccc1 ZINC000004475613 181112055 /nfs/dbraw/zinc/11/20/55/181112055.db2.gz OFJQDMSJMIVUMB-OEEUKZKDSA-N 0 0 307.422 4.172 50 30 DIEARN N#CC(=NNc1ccccc1F)c1nc(-c2ccccc2)cs1 ZINC000004492156 181114120 /nfs/dbraw/zinc/11/41/20/181114120.db2.gz IJTTXYWBEMSFPQ-PXLXIMEGSA-N 0 0 322.368 4.289 50 30 DIEARN O=C([C@@H]1O[C@@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004557231 181124447 /nfs/dbraw/zinc/12/44/47/181124447.db2.gz LOXSRQRIHVXPKC-WNASQKBVSA-N 0 0 300.373 4.051 50 30 DIEARN c1ccc(NN=C(c2nc3ccccc3[nH]2)c2ccccc2)cc1 ZINC000004613435 181129698 /nfs/dbraw/zinc/12/96/98/181129698.db2.gz SDVACYJPXHBVKR-LYBHJNIJSA-N 0 0 312.376 4.427 50 30 DIEARN CCOc1cc(C=NNc2ccc(C)cc2)cc(Cl)c1O ZINC000004647020 181131608 /nfs/dbraw/zinc/13/16/08/181131608.db2.gz JGONNWDKDNSZNE-VCHYOVAHSA-N 0 0 304.777 4.199 50 30 DIEARN COc1ccc(Br)cc1/C=C/C(=O)c1ccccc1 ZINC000004649212 181131671 /nfs/dbraw/zinc/13/16/71/181131671.db2.gz BMZHOGMFZKAFFH-VQHVLOKHSA-N 0 0 317.182 4.354 50 30 DIEARN CCCOc1ccc(C=NNc2ccc3ccccc3n2)cc1 ZINC000004703527 181139816 /nfs/dbraw/zinc/13/98/16/181139816.db2.gz YIAHBSAAAKTKAH-XSFVSMFZSA-N 0 0 305.381 4.470 50 30 DIEARN O=C(/C=C/c1ccccc1F)c1ccc(Br)cc1 ZINC000004750665 181148305 /nfs/dbraw/zinc/14/83/05/181148305.db2.gz RGACCFACBMBHKK-JXMROGBWSA-N 0 0 305.146 4.484 50 30 DIEARN COc1ccc(/C=N/N(C)c2nc(-c3ccccc3)cs2)cc1 ZINC000004811902 181155242 /nfs/dbraw/zinc/15/52/42/181155242.db2.gz PUDOVNOYRYTJSP-XDHOZWIPSA-N 0 0 323.421 4.289 50 30 DIEARN O=C1c2ccccc2C/C1=C\c1ccc(F)c(Br)c1 ZINC000004826045 181158031 /nfs/dbraw/zinc/15/80/31/181158031.db2.gz AKLGAZYBMMEWLY-KPKJPENVSA-N 0 0 317.157 4.411 50 30 DIEARN O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000004852237 181163241 /nfs/dbraw/zinc/16/32/41/181163241.db2.gz BAEZBJVXHRPPLW-MDZDMXLPSA-N 0 0 323.373 4.490 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc2ccccc21 ZINC000004915020 181172439 /nfs/dbraw/zinc/17/24/39/181172439.db2.gz WALPFNQPXAMNAV-INIZCTEOSA-N 0 0 319.404 4.087 50 30 DIEARN Cc1c(C(=O)c2cccc(C)c2)c2ccccn2c1CCC#N ZINC000004932946 181175292 /nfs/dbraw/zinc/17/52/92/181175292.db2.gz GVVLFBZQAXSYPL-UHFFFAOYSA-N 0 0 302.377 4.243 50 30 DIEARN COc1ccc(C)cc1NCc1ncc(-c2ccc(C#N)cc2)o1 ZINC000075147348 191432713 /nfs/dbraw/zinc/43/27/13/191432713.db2.gz GIZZDRGLOZAWNG-UHFFFAOYSA-N 0 0 319.364 4.142 50 30 DIEARN Oc1ccc(Cl)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000004991235 181185928 /nfs/dbraw/zinc/18/59/28/181185928.db2.gz KFZHXJWTUXWXRM-LZYBPNLTSA-N 0 0 303.774 4.101 50 30 DIEARN COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1OC ZINC000005015212 181190989 /nfs/dbraw/zinc/19/09/89/181190989.db2.gz RKKVBFZMWOTDBP-SOFGYWHQSA-N 0 0 302.757 4.253 50 30 DIEARN Clc1cccc(Cl)c1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000005023850 181192707 /nfs/dbraw/zinc/19/27/07/181192707.db2.gz BYQTVGAFNBZWGV-CAOOACKPSA-N 0 0 305.168 4.316 50 30 DIEARN COc1ccc(C(=O)C=C(C)Nc2ccc(F)c(F)c2)cc1 ZINC000005059472 181198576 /nfs/dbraw/zinc/19/85/76/181198576.db2.gz XONBFQZZALDGAE-PKNBQFBNSA-N 0 0 303.308 4.172 50 30 DIEARN O=C(/C=C/c1ccc(Br)cc1)c1ccc(O)cc1 ZINC000005101757 181203917 /nfs/dbraw/zinc/20/39/17/181203917.db2.gz CFRRNPVYIVKLLW-XCVCLJGOSA-N 0 0 303.155 4.051 50 30 DIEARN CCN(CC)c1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005128392 181207144 /nfs/dbraw/zinc/20/71/44/181207144.db2.gz KYMCCGQUFYGJAE-JLHYYAGUSA-N 0 0 324.380 4.337 50 30 DIEARN COc1ccc(-c2nc(N=NCc3ccco3)sc2C)cc1 ZINC000005165497 181212450 /nfs/dbraw/zinc/21/24/50/181212450.db2.gz LMMAJOUYJWFAKN-YVLHZVERSA-N 0 0 313.382 4.166 50 30 DIEARN O=C1S[C@H](/C=N/OCc2ccc(Cl)cc2)c2ccccc21 ZINC000005224825 181219288 /nfs/dbraw/zinc/21/92/88/181219288.db2.gz XKRXGSYISDZXLY-QANDDYDISA-N 0 0 317.797 4.471 50 30 DIEARN Clc1cccc(CN=Nc2nc(Cl)nc3ccccc32)c1 ZINC000005204708 181216280 /nfs/dbraw/zinc/21/62/80/181216280.db2.gz VXASNVTZUAQKMT-GIJQJNRQSA-N 0 0 317.179 4.383 50 30 DIEARN CO/N=C\c1c(Sc2ccc(Cl)cc2)nc2sccn12 ZINC000005199853 181216316 /nfs/dbraw/zinc/21/63/16/181216316.db2.gz SSCPUUMECGJAJH-NVNXTCNLSA-N 0 0 323.830 4.181 50 30 DIEARN CO/N=C1/CC(C)(C)Cc2[nH]c(-c3ccc(F)c(C)c3)cc21 ZINC000005362121 181234511 /nfs/dbraw/zinc/23/45/11/181234511.db2.gz CVQZKNRFIFGWCC-FXBPSFAMSA-N 0 0 300.377 4.452 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)NC2=O)o1 ZINC000005376677 181236690 /nfs/dbraw/zinc/23/66/90/181236690.db2.gz QSDJJOMQEKDBFT-OQLLNIDSSA-N 0 0 312.394 4.096 50 30 DIEARN Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000005342147 181231655 /nfs/dbraw/zinc/23/16/55/181231655.db2.gz XVOCEKOSQBFFHW-HYVNUMGLSA-N 0 0 310.459 4.161 50 30 DIEARN COc1ccc(C(=O)C=CNc2cc(Cl)ccc2C)cc1 ZINC000005342474 181231684 /nfs/dbraw/zinc/23/16/84/181231684.db2.gz OOHRYBZQOLVSFZ-MDZDMXLPSA-N 0 0 301.773 4.466 50 30 DIEARN CC[C@H](C)Nc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005453484 181245600 /nfs/dbraw/zinc/24/56/00/181245600.db2.gz FCKWBGAAFQBCQQ-ZDUSSCGKSA-N 0 0 318.424 4.448 50 30 DIEARN CC(C)CNc1c2c(c(C#N)c3nc4ccccc4n31)CCCC2 ZINC000005453255 181245858 /nfs/dbraw/zinc/24/58/58/181245858.db2.gz RTDHWKJAGOYMIA-UHFFFAOYSA-N 0 0 318.424 4.306 50 30 DIEARN COc1ccc(/C(=N\O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005526807 181253661 /nfs/dbraw/zinc/25/36/61/181253661.db2.gz NLXXWGSPQSMEKT-LBGXLTHVSA-N 0 0 301.773 4.331 50 30 DIEARN Cc1noc2c1[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005559842 181257407 /nfs/dbraw/zinc/25/74/07/181257407.db2.gz KVCMMQWFUKZXPL-MRXNPFEDSA-N 0 0 308.381 4.184 50 30 DIEARN CC(C)C1=CC(=Nc2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O ZINC000005504997 181250799 /nfs/dbraw/zinc/25/07/99/181250799.db2.gz MTJGGTQZNGPPNC-UHFFFAOYSA-N 0 0 312.369 4.415 50 30 DIEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1cccc(Cl)c1 ZINC000005512249 181251656 /nfs/dbraw/zinc/25/16/56/181251656.db2.gz LWKASZCVGDADSF-GQCTYLIASA-N 0 0 300.741 4.007 50 30 DIEARN C/C(=N\O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C ZINC000005587330 181261100 /nfs/dbraw/zinc/26/11/00/181261100.db2.gz GUZXGBHRBKBCLZ-UFWORHAWSA-N 0 0 315.320 4.412 50 30 DIEARN COc1cc(Cl)cc(C=NNc2ccc(Cl)cc2)c1O ZINC000005675349 181270684 /nfs/dbraw/zinc/27/06/84/181270684.db2.gz UDJCXDDETFOOBF-CAOOACKPSA-N 0 0 311.168 4.154 50 30 DIEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cccs3)S2)c1 ZINC000005695920 181273485 /nfs/dbraw/zinc/27/34/85/181273485.db2.gz JECFBCDXZUXQKI-ZROIWOOFSA-N 0 0 314.435 4.257 50 30 DIEARN CCOc1cc(/C=C/C(=O)c2cc3ccccc3o2)ccc1O ZINC000005866194 181291303 /nfs/dbraw/zinc/29/13/03/181291303.db2.gz MUPKTJYWQLAZJB-CSKARUKUSA-N 0 0 308.333 4.433 50 30 DIEARN C[C@@H](NC(=O)c1cccc(C#N)c1)c1ccc2ccccc2c1 ZINC000006151834 181316850 /nfs/dbraw/zinc/31/68/50/181316850.db2.gz SZHROCXMAAUUPL-CQSZACIVSA-N 0 0 300.361 4.202 50 30 DIEARN O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 ZINC000006341008 181332358 /nfs/dbraw/zinc/33/23/58/181332358.db2.gz VOGTVJDFEKKJDC-XVNBXDOJSA-N 0 0 320.266 4.330 50 30 DIEARN N#CCSc1ncnc2cc(-c3ccc(F)cc3)sc21 ZINC000006364993 181334470 /nfs/dbraw/zinc/33/44/70/181334470.db2.gz AMDXCPTYYCWFRA-UHFFFAOYSA-N 0 0 301.371 4.113 50 30 DIEARN C=CCSc1nnc(NC(=O)C[C@H](C)CC(C)(C)C)s1 ZINC000006704850 181375332 /nfs/dbraw/zinc/37/53/32/181375332.db2.gz PTFUSFNGPQBVPE-JTQLQIEISA-N 0 0 313.492 4.217 50 30 DIEARN Cc1ccc(NN=C2c3ccccc3N(CCC(C)C)C2=O)cc1 ZINC000006814267 181393875 /nfs/dbraw/zinc/39/38/75/181393875.db2.gz RCOCIFVDYYSVAN-QOCHGBHMSA-N 0 0 321.424 4.204 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257345997 203067374 /nfs/dbraw/zinc/06/73/74/203067374.db2.gz OGEYIYINQNEDRP-CDPKGHFDSA-N 0 0 316.485 4.227 50 30 DIEARN CCc1cc(Oc2cccnc2)n2c3ccccc3nc2c1C#N ZINC000008308743 181545954 /nfs/dbraw/zinc/54/59/54/181545954.db2.gz HYLATWTXAMNGDF-UHFFFAOYSA-N 0 0 314.348 4.109 50 30 DIEARN C#CCOc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000008570405 181565305 /nfs/dbraw/zinc/56/53/05/181565305.db2.gz BLTNUDLDIBFRQF-UHFFFAOYSA-N 0 0 320.175 4.258 50 30 DIEARN CC(C)Sc1cccc(C(=O)Nc2sccc2C#N)c1 ZINC000010253305 181662128 /nfs/dbraw/zinc/66/21/28/181662128.db2.gz CBKNOYLOLJPLCA-UHFFFAOYSA-N 0 0 302.424 4.373 50 30 DIEARN CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(C#N)cc1 ZINC000012939633 181813519 /nfs/dbraw/zinc/81/35/19/181813519.db2.gz ALCIKUXXCIVZGM-OZSKJFCKSA-N 0 0 322.433 4.169 50 30 DIEARN Cc1ccc([C@@H]2CCN(C(=S)NC3CCCCC3)C2)cc1 ZINC000013523901 181857915 /nfs/dbraw/zinc/85/79/15/181857915.db2.gz BVOMQBYNVJZOFR-MRXNPFEDSA-N 0 0 302.487 4.403 50 30 DIEARN CN(Cc1ccc(Br)s1)Cc1ccccc1C#N ZINC000016341756 182042032 /nfs/dbraw/zinc/04/20/32/182042032.db2.gz QNWKYBRYXUIQKG-UHFFFAOYSA-N 0 0 321.243 4.014 50 30 DIEARN O=[N+]([O-])c1ccc(NN=Cc2cccc(Cl)c2Cl)cc1 ZINC000016512390 182047877 /nfs/dbraw/zinc/04/78/77/182047877.db2.gz ZYYHDOLXZYYIBC-LZYBPNLTSA-N 0 0 310.140 4.348 50 30 DIEARN COc1ccc(Nc2c(C#N)cnc3ccc(F)cc32)c(OC)c1 ZINC000016944784 182065302 /nfs/dbraw/zinc/06/53/02/182065302.db2.gz VMUWCKIOHUIGCW-UHFFFAOYSA-N 0 0 323.327 4.006 50 30 DIEARN Oc1ccc2oc3c(c2c1/C=N/Cc1ccncc1)CCCC3 ZINC000018128353 182093840 /nfs/dbraw/zinc/09/38/40/182093840.db2.gz DVBZTSCFPHABQS-CIAFOILYSA-N 0 0 306.365 4.031 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccncc1 ZINC000018244215 182100855 /nfs/dbraw/zinc/10/08/55/182100855.db2.gz AGJHUQHJHISOJK-LJQANCHMSA-N 0 0 319.408 4.304 50 30 DIEARN N#CCc1nc(-c2ccccc2)c(NC(=O)c2ccccc2)s1 ZINC000019898554 182162089 /nfs/dbraw/zinc/16/20/89/182162089.db2.gz POQHWHNQMXTHTQ-UHFFFAOYSA-N 0 0 319.389 4.128 50 30 DIEARN N#Cc1cccc(NCc2cc(Br)ccc2F)c1 ZINC000019921885 182164396 /nfs/dbraw/zinc/16/43/96/182164396.db2.gz ZLNBLKUUKZUYPJ-UHFFFAOYSA-N 0 0 305.150 4.072 50 30 DIEARN C=CCn1ccc(-c2cccc(-c3cnc4ccccc4n3)c2)n1 ZINC000020137101 182191170 /nfs/dbraw/zinc/19/11/70/182191170.db2.gz WEHGSXLOLSFKFK-UHFFFAOYSA-N 0 0 312.376 4.346 50 30 DIEARN Cc1[nH]n(C2CCCCC2)c2nc(-c3ccc(C#N)cc3)nc1-2 ZINC000020272038 182201743 /nfs/dbraw/zinc/20/17/43/182201743.db2.gz AGPAGQAOXRUDPW-UHFFFAOYSA-N 0 0 305.385 4.112 50 30 DIEARN CC(C)(CNc1ncc(C(F)(F)F)cc1Cl)SCC#N ZINC000020385517 182213503 /nfs/dbraw/zinc/21/35/03/182213503.db2.gz BELDMASIGCYTAO-UHFFFAOYSA-N 0 0 323.771 4.201 50 30 DIEARN N#Cc1c(N)nc(-c2ccc(F)cc2)cc1-c1ccc(F)cc1 ZINC000020389464 182213801 /nfs/dbraw/zinc/21/38/01/182213801.db2.gz AEOXJOFUXUAPBN-UHFFFAOYSA-N 0 0 307.303 4.148 50 30 DIEARN CC(C)Cc1nc(NCc2ccncc2)c(C#N)c2c1CCCC2 ZINC000020590204 182235658 /nfs/dbraw/zinc/23/56/58/182235658.db2.gz CUJBQISCSLCQAZ-UHFFFAOYSA-N 0 0 320.440 4.038 50 30 DIEARN O=C1Nc2ccc(Cl)cc2C1=NN=c1ccc2ccccc2[nH]1 ZINC000020986195 182256540 /nfs/dbraw/zinc/25/65/40/182256540.db2.gz VQHSPTCSABGBEX-UHFFFAOYSA-N 0 0 322.755 4.306 50 30 DIEARN N#Cc1ccsc1NC(=O)c1ccc(COc2ccccc2)o1 ZINC000023976145 182370800 /nfs/dbraw/zinc/37/08/00/182370800.db2.gz PXFNKZSURNPOJF-UHFFFAOYSA-N 0 0 324.361 4.044 50 30 DIEARN COc1ccc(/C=C/C(=O)c2c(C)[nH]c3ccccc32)cc1O ZINC000024567201 182384104 /nfs/dbraw/zinc/38/41/04/182384104.db2.gz JFTXTORDBAOWFD-VQHVLOKHSA-N 0 0 307.349 4.087 50 30 DIEARN CSc1nsc(C=CNc2ccc(C)c(C)c2)c1C#N ZINC000100381593 193799030 /nfs/dbraw/zinc/79/90/30/193799030.db2.gz ZYJPGUPOKHLYKT-VOTSOKGWSA-N 0 0 301.440 4.436 50 30 DIEARN N#Cc1ccc(C(=O)N[C@@H](c2cccs2)C2CCCC2)cc1 ZINC000032398322 182641550 /nfs/dbraw/zinc/64/15/50/182641550.db2.gz WEHKCEXVAWQFJU-QGZVFWFLSA-N 0 0 310.422 4.281 50 30 DIEARN N#Cc1c(COc2ccccc2C(F)(F)F)cn2ccccc12 ZINC000040042785 183029047 /nfs/dbraw/zinc/02/90/47/183029047.db2.gz TURLMZLGNYXLMC-UHFFFAOYSA-N 0 0 316.282 4.409 50 30 DIEARN CC1(C)CC(/C=C\c2ccccn2)=Cc2c(C#N)c(N)sc21 ZINC000039828140 183022294 /nfs/dbraw/zinc/02/22/94/183022294.db2.gz INXFLWRKBBYRGX-SREVYHEPSA-N 0 0 307.422 4.375 50 30 DIEARN Cc1ccc(C(=O)[C@H](C#N)c2ccc(C(F)(F)F)cn2)c(C)c1 ZINC000040089630 183032909 /nfs/dbraw/zinc/03/29/09/183032909.db2.gz LEZNALQXFGEWPU-CQSZACIVSA-N 0 0 318.298 4.207 50 30 DIEARN CN(Cc1cccc(F)c1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000040103390 183034801 /nfs/dbraw/zinc/03/48/01/183034801.db2.gz MNHQXNLXSINHKG-UHFFFAOYSA-N 0 0 317.751 4.015 50 30 DIEARN N#Cc1c(Cl)c2cc(Br)ccc2nc1C1CC1 ZINC000040448552 183068068 /nfs/dbraw/zinc/06/80/68/183068068.db2.gz UYDZMRDEXAFZBN-UHFFFAOYSA-N 0 0 307.578 4.400 50 30 DIEARN C=CCn1c(S[C@@H]2CCCCC2=O)nnc1C1CCCCC1 ZINC000048309632 183641754 /nfs/dbraw/zinc/64/17/54/183641754.db2.gz SJBWPQUEOQHVMC-OAHLLOKOSA-N 0 0 319.474 4.116 50 30 DIEARN N#Cc1ccccc1Oc1ccc(NC(=O)NCC2CCC2)cc1 ZINC000056713002 184017439 /nfs/dbraw/zinc/01/74/39/184017439.db2.gz IILLUINWDIFPIR-UHFFFAOYSA-N 0 0 321.380 4.272 50 30 DIEARN N#C[C@H](C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1 ZINC000058265631 184095655 /nfs/dbraw/zinc/09/56/55/184095655.db2.gz QUDMKCPOHHYJIU-HNNXBMFYSA-N 0 0 322.364 4.439 50 30 DIEARN N#CC1(NC(=O)c2sc3ccccc3c2Cl)CCCC1 ZINC000061171621 184164246 /nfs/dbraw/zinc/16/42/46/184164246.db2.gz IUTYIKRLDZYIBO-UHFFFAOYSA-N 0 0 304.802 4.121 50 30 DIEARN CCOc1ccc2ncc(C#N)c(NCc3ccc(F)cc3)c2c1 ZINC000064438771 184296956 /nfs/dbraw/zinc/29/69/56/184296956.db2.gz RHLJDYQHCRTBGK-UHFFFAOYSA-N 0 0 321.355 4.256 50 30 DIEARN COc1ccc2c(c1)ncc(C#N)c2NCc1ccccc1Cl ZINC000064438724 184296980 /nfs/dbraw/zinc/29/69/80/184296980.db2.gz JKGHRKZZCCDMFI-UHFFFAOYSA-N 0 0 323.783 4.381 50 30 DIEARN COc1ccc2ncc(C#N)c(Nc3ccc(C)c(F)c3)c2c1 ZINC000064438787 184297196 /nfs/dbraw/zinc/29/71/96/184297196.db2.gz KTMFHNCFVXDDJB-UHFFFAOYSA-N 0 0 307.328 4.306 50 30 DIEARN Cc1ccc(C)c(NCc2ncc(-c3ccc(C#N)cc3)o2)c1 ZINC000157250456 197173820 /nfs/dbraw/zinc/17/38/20/197173820.db2.gz LDNNPFQLGOJQOG-UHFFFAOYSA-N 0 0 303.365 4.442 50 30 DIEARN CC(N=Nc1nc2ccccc2[nH]1)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000030902193 256531847 /nfs/dbraw/zinc/53/18/47/256531847.db2.gz MBWXHFUJCROUHL-MNJINHJASA-N 0 0 323.316 4.000 50 30 DIEARN CCOc1ccc2c(c1)C(=O)/C(=C/NCc1ccccc1)S2 ZINC000100233019 256561701 /nfs/dbraw/zinc/56/17/01/256561701.db2.gz UAFMTYPVCPDFKI-ATVHPVEESA-N 0 0 311.406 4.005 50 30 DIEARN Cc1ccc([C@H]2CC(=O)C=C(NC3Cc4ccccc4C3)C2)cc1 ZINC000101172539 256568387 /nfs/dbraw/zinc/56/83/87/256568387.db2.gz LESKZQGLKNMSJT-LJQANCHMSA-N 0 0 317.432 4.082 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@H]1CC/C2=N/O ZINC000252693359 256615821 /nfs/dbraw/zinc/61/58/21/256615821.db2.gz CWINRPKWTQFSKW-OKUIFPAHSA-N 0 0 305.462 4.220 50 30 biogenic DIEARN N#CCc1c[nH]c2ccc(-c3ccc4[nH]cc(CC#N)c4c3)cc12 ZINC000170621804 257216909 /nfs/dbraw/zinc/21/69/09/257216909.db2.gz ZYGNICVWWFSTBF-UHFFFAOYSA-N 0 0 310.360 4.448 50 30 DIEARN COc1ccc(C(=O)/C=C\c2ccc(Cl)s2)cc1OC ZINC000096939600 257212082 /nfs/dbraw/zinc/21/20/82/257212082.db2.gz OOKYFOXQLKVICG-XQRVVYSFSA-N 0 0 308.786 4.315 50 30 DIEARN Cc1ccc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)cc1 ZINC000096920223 257212269 /nfs/dbraw/zinc/21/22/69/257212269.db2.gz HECLIOHDBMXPQI-QXMHVHEDSA-N 0 0 305.377 4.018 50 30 DIEARN C[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@@H]2C(=O)N(CC#N)c2ccccc2)o1 ZINC000369090472 257236368 /nfs/dbraw/zinc/23/63/68/257236368.db2.gz QIOZQKCQJDTULN-IWCQGFGOSA-N 0 0 320.392 4.063 50 30 DIEARN C=CCC[C@@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccccc1 ZINC000272479496 257237750 /nfs/dbraw/zinc/23/77/50/257237750.db2.gz FJGFXVVCCCSKMA-QGZVFWFLSA-N 0 0 311.429 4.029 50 30 DIEARN Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)cc1)O2 ZINC000299738228 257256441 /nfs/dbraw/zinc/25/64/41/257256441.db2.gz LBLNKDZTSAFOGN-ZSOIEALJSA-N 0 0 300.741 4.279 50 30 DIEARN Cc1c(Cl)cccc1NC(=O)CCNc1cc(C#N)ccn1 ZINC000330031780 257261161 /nfs/dbraw/zinc/26/11/61/257261161.db2.gz DCOVMXUZRIOJIY-UHFFFAOYSA-N 0 0 314.776 4.005 50 30 DIEARN CC(=O)N=C1C=CC(=C/C=C2\Sc3ccccc3N2C)C=C1 ZINC000334159118 257261855 /nfs/dbraw/zinc/26/18/55/257261855.db2.gz PXBYBMRLIRQSRT-VDMQSKTBSA-N 0 0 308.406 4.110 50 30 DIEARN CNc1ccc(Cl)c(C(=O)Nc2ccc3oc(C)nc3c2)c1 ZINC000328592615 257265060 /nfs/dbraw/zinc/26/50/60/257265060.db2.gz PMRMAHJCNPCNEU-UHFFFAOYSA-N 0 0 315.760 4.468 50 30 DIEARN CC1(C(=O)NC[C@H](c2ccc(Cl)cc2)n2ccnc2)CCC1 ZINC000328592377 257265262 /nfs/dbraw/zinc/26/52/62/257265262.db2.gz LAWLPRABNNQJMK-OAHLLOKOSA-N 0 0 317.820 4.273 50 30 DIEARN Cc1c2ccccc2oc1C(=O)Nc1nc(C(F)(F)F)co1 ZINC000328596667 257265269 /nfs/dbraw/zinc/26/52/69/257265269.db2.gz NTWCPTOJGQQWTF-UHFFFAOYSA-N 0 0 310.231 4.384 50 30 DIEARN C=CCCc1ccccc1NC(=O)N1CCC[C@@](C)(OC)CC1 ZINC000328589396 257265632 /nfs/dbraw/zinc/26/56/32/257265632.db2.gz IDQACQIVYATQOS-LJQANCHMSA-N 0 0 316.445 4.242 50 30 DIEARN CCOC(=O)c1cc(NC(=O)c2cccc(F)c2)c(F)cc1C ZINC000328590621 257265734 /nfs/dbraw/zinc/26/57/34/257265734.db2.gz TWSSUUSFLPCMOG-UHFFFAOYSA-N 0 0 319.307 4.086 50 30 DIEARN CC(C)c1ccc(NC(=O)N2CCCOCC2)c(C(C)C)c1 ZINC000328587044 257266042 /nfs/dbraw/zinc/26/60/42/257266042.db2.gz HOSHAZLZXDKBJE-UHFFFAOYSA-N 0 0 304.434 4.201 50 30 DIEARN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1 ZINC000004311586 262534127 /nfs/dbraw/zinc/53/41/27/262534127.db2.gz WOJCTWFNRWRUJK-VQHVLOKHSA-N 0 0 320.304 4.146 50 30 DIEARN N#CCCCC(=O)N[C@H](c1ccsc1)c1ccc(Cl)cc1 ZINC000292320144 335088281 /nfs/dbraw/zinc/08/82/81/335088281.db2.gz MHCVANVWFUWOQH-INIZCTEOSA-N 0 0 318.829 4.301 50 30 DIEARN COc1ccc([C@@H](CC#N)[C@@H](C#N)c2ccccc2)cc1OC ZINC000000401079 331462281 /nfs/dbraw/zinc/46/22/81/331462281.db2.gz GZXVIMQBQUUIRG-SJORKVTESA-N 0 0 306.365 4.008 50 30 DIEARN Oc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000001883739 331468356 /nfs/dbraw/zinc/46/83/56/331468356.db2.gz MVSJKTQQXQNEHK-PXLXIMEGSA-N 0 0 316.404 4.429 50 30 DIEARN COc1ccc(OC)c(C(=O)C=CNc2cc(C)ccc2C)c1 ZINC000051318557 331756197 /nfs/dbraw/zinc/75/61/97/331756197.db2.gz OMMJZXQMFRRXAY-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN Cc1c(NC(=O)c2cccnc2C2CC2)cnn1C1CCCC1 ZINC000329934457 336097076 /nfs/dbraw/zinc/09/70/76/336097076.db2.gz BZCZDNOFGVYMPE-UHFFFAOYSA-N 0 0 310.401 4.215 50 30 DIEARN Cc1ncoc1C(=O)NCCc1nc(C2CCCCC2)cs1 ZINC000329996155 336103984 /nfs/dbraw/zinc/10/39/84/336103984.db2.gz OJVVOSJWKBREAF-UHFFFAOYSA-N 0 0 319.430 4.035 50 30 DIEARN Cc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2)cc1 ZINC000245241407 341287036 /nfs/dbraw/zinc/28/70/36/341287036.db2.gz DACKWSJGDXBCEU-VNELNHGRSA-N 0 0 320.421 4.090 50 30 DIEARN C/C(=N/OCO/N=C(/C)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000004776577 518455783 /nfs/dbraw/zinc/45/57/83/518455783.db2.gz IESRGEOYCVWPFK-FDYZEBBJSA-N 0 0 318.323 4.104 50 30 DIEARN C=C(C)COc1cccc(CN(C)[C@H](C)c2nccs2)c1 ZINC000055575520 518619692 /nfs/dbraw/zinc/61/96/92/518619692.db2.gz HKGGUYYPXNWUDJ-CQSZACIVSA-N 0 0 302.443 4.291 50 30 DIEARN C=C(C)Cn1c(COc2ccccc2OC)nc2ccccc21 ZINC000000572464 518639331 /nfs/dbraw/zinc/63/93/31/518639331.db2.gz NBGIYVDXYBLTKD-UHFFFAOYSA-N 0 0 308.381 4.200 50 30 DIEARN C=CCSc1ccccc1NC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000040104106 519079476 /nfs/dbraw/zinc/07/94/76/519079476.db2.gz XSAHBTZBVZRIJF-KBPBESRZSA-N 0 0 304.459 4.475 50 30 DIEARN C=CCc1cc(C=O)ccc1OCCCOc1ccc(C)cc1 ZINC000002875636 519129963 /nfs/dbraw/zinc/12/99/63/519129963.db2.gz BNTQEZLEXDFBKS-UHFFFAOYSA-N 0 0 310.393 4.384 50 30 DIEARN C=CCn1c(N)c(-c2nc3ccccc3s2)sc1=S ZINC000026841328 519193556 /nfs/dbraw/zinc/19/35/56/519193556.db2.gz ZFEQPBUAXOONEH-UHFFFAOYSA-N 0 0 305.453 4.324 50 30 DIEARN C=CCn1c(SCc2cccc(C)c2)nnc1-c1cccnc1 ZINC000006728696 519242477 /nfs/dbraw/zinc/24/24/77/519242477.db2.gz ZLTYWFJMXFJWPD-UHFFFAOYSA-N 0 0 322.437 4.127 50 30 DIEARN CCCCCC(=O)[C@@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000058313182 519940632 /nfs/dbraw/zinc/94/06/32/519940632.db2.gz AGWDCCDPQZIKTM-OAHLLOKOSA-N 0 0 323.421 4.438 50 30 DIEARN CCCCCCCC(=O)CCn1c2ccccc2sc1=O ZINC000003106397 519961306 /nfs/dbraw/zinc/96/13/06/519961306.db2.gz QNMVRBNUONXQPR-UHFFFAOYSA-N 0 0 305.443 4.383 50 30 DIEARN CCCCCCCc1c(C)nc(NCc2ccccc2)[nH]c1=O ZINC000033353711 520069422 /nfs/dbraw/zinc/06/94/22/520069422.db2.gz AHLMNDXSFFHJNX-UHFFFAOYSA-N 0 0 313.445 4.203 50 30 DIEARN CCOc1ccccc1NC(C)=CC(=O)c1ccc(OC)cc1 ZINC000004819210 521514020 /nfs/dbraw/zinc/51/40/20/521514020.db2.gz PHXPPJBAUMTHIO-BUHFOSPRSA-N 0 0 311.381 4.293 50 30 DIEARN COc1ccc(/C=C\C(=O)CCc2c[nH]c3ccccc23)cc1 ZINC000005959108 523430876 /nfs/dbraw/zinc/43/08/76/523430876.db2.gz SUQDGVBWPDXPCR-POHAHGRESA-N 0 0 305.377 4.392 50 30 DIEARN CN=C(Nc1ccc(Br)cc1Cl)c1ccccc1 ZINC000025605831 523668085 /nfs/dbraw/zinc/66/80/85/523668085.db2.gz IUVOOUZZOFDUIV-UHFFFAOYSA-N 0 0 323.621 4.400 50 30 DIEARN CC[C@H](C)C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 ZINC000058305046 523841156 /nfs/dbraw/zinc/84/11/56/523841156.db2.gz MWSJJAFIJDZTQZ-FZMZJTMJSA-N 0 0 314.410 4.041 50 30 DIEARN CCc1ccc(CCC(=O)[C@H](C#N)c2nc3ccccc3s2)o1 ZINC000013690688 523915661 /nfs/dbraw/zinc/91/56/61/523915661.db2.gz KKOXURCFXIWFEB-AWEZNQCLSA-N 0 0 324.405 4.261 50 30 DIEARN Cc1cc(C)nc(N=NCc2cccc(Oc3ccccc3)c2)n1 ZINC000004809039 524579850 /nfs/dbraw/zinc/57/98/50/524579850.db2.gz CYNCKIDJVUBVQA-DEDYPNTBSA-N 0 0 318.380 4.332 50 30 DIEARN COc1ccc([C@H]2C[C@H]2/C(C)=N/OC(=O)c2ccc(C)cc2)cc1 ZINC000004084810 525428606 /nfs/dbraw/zinc/42/86/06/525428606.db2.gz YNOWZCQFIFSQHO-JKMYOGEHSA-N 0 0 323.392 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563326557 /nfs/dbraw/zinc/32/65/57/563326557.db2.gz AREUQTRSZVPEPH-SOFGYWHQSA-N 0 0 309.277 4.344 50 30 DIEARN Cc1cc(C)cc(NC(=O)N(CCC#N)Cc2cccs2)c1 ZINC000004325261 563326901 /nfs/dbraw/zinc/32/69/01/563326901.db2.gz ZCDVIKDEJJOULU-UHFFFAOYSA-N 0 0 313.426 4.313 50 30 DIEARN COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(C#N)cc1 ZINC000002661863 563337845 /nfs/dbraw/zinc/33/78/45/563337845.db2.gz NGKDCPQXIWXSKP-UHFFFAOYSA-N 0 0 308.381 4.117 50 30 DIEARN C=CCSc1nnc(Cc2ccccc2)n1-c1ccccc1 ZINC000002694856 563338609 /nfs/dbraw/zinc/33/86/09/563338609.db2.gz QNZWMDKUCJXMSD-UHFFFAOYSA-N 0 0 307.422 4.136 50 30 DIEARN C=C(C)Cn1c2ccccc2nc1[C@H](C)NC(=O)c1ccccc1 ZINC000002721392 563339493 /nfs/dbraw/zinc/33/94/93/563339493.db2.gz GWASTGMBCCIIOV-HNNXBMFYSA-N 0 0 319.408 4.103 50 30 DIEARN COc1ccc(/C=C\C(=O)c2ccc(Br)cc2)cc1 ZINC000008617632 563348502 /nfs/dbraw/zinc/34/85/02/563348502.db2.gz FTECEXAWFUIWJG-WCIBSUBMSA-N 0 0 317.182 4.354 50 30 DIEARN CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1 ZINC000013110437 563378341 /nfs/dbraw/zinc/37/83/41/563378341.db2.gz VXKKMMKQCRPJRL-XDHOZWIPSA-N 0 0 306.321 4.018 50 30 DIEARN CCN(c1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1)C(C)C ZINC000032779425 563393380 /nfs/dbraw/zinc/39/33/80/563393380.db2.gz HROAGBWOJLFCOX-UHFFFAOYSA-N 0 0 322.412 4.437 50 30 DIEARN C[C@H]1CC(=O)c2c1c(Cl)ccc2OCc1ccc(C#N)cc1 ZINC000032815521 563397529 /nfs/dbraw/zinc/39/75/29/563397529.db2.gz BINIBMSXWQHWJB-NSHDSACASA-N 0 0 311.768 4.481 50 30 DIEARN C[C@@H]1CC(=O)c2c1c(Cl)ccc2OCc1ccc(C#N)cc1 ZINC000032815519 563397724 /nfs/dbraw/zinc/39/77/24/563397724.db2.gz BINIBMSXWQHWJB-LLVKDONJSA-N 0 0 311.768 4.481 50 30 DIEARN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccco2)S1 ZINC000015016525 563405575 /nfs/dbraw/zinc/40/55/75/563405575.db2.gz XYDXFJLYAHAFLG-JYRVWZFOSA-N 0 0 318.785 4.133 50 30 DIEARN C[C@@H](Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(C#N)cc1 ZINC000032923535 563413002 /nfs/dbraw/zinc/41/30/02/563413002.db2.gz UHSGURPZGPGKBV-SNVBAGLBSA-N 0 0 301.733 4.293 50 30 DIEARN CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2C#N)C1 ZINC000000353613 563414309 /nfs/dbraw/zinc/41/43/09/563414309.db2.gz VNQSDXUUSMBNNO-UHFFFAOYSA-N 0 0 319.202 4.006 50 30 DIEARN FC(F)(F)c1cc([C@@H]2CO2)c2cccc(C(F)(F)F)c2n1 ZINC000032099243 563441088 /nfs/dbraw/zinc/44/10/88/563441088.db2.gz ZRNRGGNAVKYDQA-VIFPVBQESA-N 0 0 307.193 4.344 50 30 DIEARN N#Cc1c(NCc2ccccc2)ncc2cc3ccccc3nc21 ZINC000016663451 563449076 /nfs/dbraw/zinc/44/90/76/563449076.db2.gz LYJJXWZNKWNDBT-UHFFFAOYSA-N 0 0 310.360 4.267 50 30 DIEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1ccccc1F)C2=O ZINC000013655745 563468167 /nfs/dbraw/zinc/46/81/67/563468167.db2.gz YAYHJCYMQRFMEE-NVMNQCDNSA-N 0 0 310.324 4.397 50 30 DIEARN Cc1cc2cc(CNC(=S)NC3CCCCC3)ccc2n1C ZINC000013878829 563477977 /nfs/dbraw/zinc/47/79/77/563477977.db2.gz CVKRKMOEZUKTSZ-UHFFFAOYSA-N 0 0 315.486 4.195 50 30 DIEARN CCCCCCCCCC1N=NC(=S)N1C[C@H]1CCCO1 ZINC000097941812 563481209 /nfs/dbraw/zinc/48/12/09/563481209.db2.gz BMISGESGQQCUQE-CQSZACIVSA-N 0 0 311.495 4.039 50 30 DIEARN N#Cc1ccccc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1 ZINC000077300653 563508669 /nfs/dbraw/zinc/50/86/69/563508669.db2.gz FPEHZSNXVUVJBH-GOSISDBHSA-N 0 0 308.356 4.065 50 30 DIEARN COc1ccc(OC)c(NC2=CC(=O)C[C@H](c3ccccc3)C2)c1 ZINC000000052460 563513913 /nfs/dbraw/zinc/51/39/13/563513913.db2.gz YFAXMDCMXLUFFG-OAHLLOKOSA-N 0 0 323.392 4.146 50 30 DIEARN CCCCCCCCNc1nc(NCCCC)nc(OCC)n1 ZINC000098048844 563517466 /nfs/dbraw/zinc/51/74/66/563517466.db2.gz ZYACONIESNYAGP-UHFFFAOYSA-N 0 0 323.485 4.255 50 30 DIEARN Cc1ccc(C(=O)[C@@H](C#N)Cc2cc(C)c3ccccc3n2)cc1 ZINC000085381059 563520358 /nfs/dbraw/zinc/52/03/58/563520358.db2.gz PASZDWQMEDFBKN-QGZVFWFLSA-N 0 0 314.388 4.417 50 30 DIEARN Cc1cc(O)c(/N=C/c2cc(Br)ccc2O)cc1C ZINC000085345253 563520467 /nfs/dbraw/zinc/52/04/67/563520467.db2.gz ZPNMIDPZDIYSBT-CAOOACKPSA-N 0 0 320.186 4.228 50 30 DIEARN N#Cc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 ZINC000098071506 563523327 /nfs/dbraw/zinc/52/33/27/563523327.db2.gz NEPBXFRFQCRWFO-UHFFFAOYSA-N 0 0 323.355 4.333 50 30 DIEARN COC(=O)c1ccccc1/N=C/C[C@H](C)CCCC(C)(C)O ZINC000100317261 563549394 /nfs/dbraw/zinc/54/93/94/563549394.db2.gz BFBPISPWJZMWJN-NFECSFHCSA-N 0 0 305.418 4.143 50 30 DIEARN CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O ZINC000100648301 563552400 /nfs/dbraw/zinc/55/24/00/563552400.db2.gz ZQAYHOXXVBVXPZ-MRXNPFEDSA-N 0 0 311.466 4.119 50 30 DIEARN COc1ccc(C(=O)C=CNc2cc(C)ccc2Cl)cc1 ZINC000101465967 563557840 /nfs/dbraw/zinc/55/78/40/563557840.db2.gz OHTHUKANIJIZDC-KTKRTIGZSA-N 0 0 301.773 4.466 50 30 DIEARN COc1ccc(/C=N/c2ccc(Cc3ccncc3)cc2)cc1 ZINC000102456586 563559316 /nfs/dbraw/zinc/55/93/16/563559316.db2.gz XHQATEHGFQMSIO-PXLXIMEGSA-N 0 0 302.377 4.432 50 30 DIEARN COc1ccc(C(=O)C=CNc2cccc(Cl)c2)cc1OC ZINC000102965180 563560021 /nfs/dbraw/zinc/56/00/21/563560021.db2.gz AOOXWOAOSOONDU-HJWRWDBZSA-N 0 0 317.772 4.166 50 30 DIEARN Cc1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 ZINC000000124488 563571574 /nfs/dbraw/zinc/57/15/74/563571574.db2.gz KRNWTHJQUBDIRP-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)c(C)c1 ZINC000000187783 563576251 /nfs/dbraw/zinc/57/62/51/563576251.db2.gz RGTAXTCAKOJKHT-UHFFFAOYSA-N 0 0 310.422 4.162 50 30 DIEARN CCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000000195236 563577312 /nfs/dbraw/zinc/57/73/12/563577312.db2.gz BRDVMQRQHUHNAY-UHFFFAOYSA-N 0 0 322.404 4.377 50 30 DIEARN C=CCc1ccc(-c2ccc(I)cc2)nc1 ZINC000000365183 563590721 /nfs/dbraw/zinc/59/07/21/563590721.db2.gz ZLQFZMOSAAVPDG-UHFFFAOYSA-N 0 0 321.161 4.082 50 30 DIEARN CN(C(=O)c1cc2ccccc2o1)c1cc(Cl)ccc1C#N ZINC000176435281 563599412 /nfs/dbraw/zinc/59/94/12/563599412.db2.gz VFTZOAHNZZZAON-UHFFFAOYSA-N 0 0 310.740 4.234 50 30 DIEARN N#Cc1ccccc1Cn1c2ccccc2nc1-c1cscn1 ZINC000000451342 563615747 /nfs/dbraw/zinc/61/57/47/563615747.db2.gz ZJPPZLOGRKAZHT-UHFFFAOYSA-N 0 0 316.389 4.080 50 30 DIEARN Cc1cccc(/N=C2/NC(=O)/C(=C/C=C/c3ccco3)S2)c1 ZINC000005553133 563623459 /nfs/dbraw/zinc/62/34/59/563623459.db2.gz SQDCWOLXFMNZAJ-ZFBSGXTPSA-N 0 0 310.378 4.036 50 30 aggregator DIEARN Oc1ccc2ccccc2c1N=Nc1c(Cl)cccc1Cl ZINC000011691731 563649964 /nfs/dbraw/zinc/64/99/64/563649964.db2.gz LGUMGHGLOSMQAW-CYVLTUHYSA-N 0 0 317.175 4.406 50 30 DIEARN Cc1ccc(C(=O)CSc2nc3c(cc2C#N)CCC3)c(C)c1 ZINC000000496224 563650821 /nfs/dbraw/zinc/65/08/21/563650821.db2.gz IDCPCQXBZXUXDW-UHFFFAOYSA-N 0 0 322.433 4.034 50 30 DIEARN CCOc1ccc(NCc2c(C#N)c3ccccc3n2C)cc1 ZINC000000532483 563665903 /nfs/dbraw/zinc/66/59/03/563665903.db2.gz RZLYUTUSKSIZGJ-UHFFFAOYSA-N 0 0 305.381 4.061 50 30 DIEARN N#Cc1nc(Cc2cccc3ccccc32)oc1N1CCCCC1 ZINC000000541861 563668246 /nfs/dbraw/zinc/66/82/46/563668246.db2.gz YIAAEOJBZKKGRB-UHFFFAOYSA-N 0 0 317.392 4.281 50 30 DIEARN O=C1c2ccc(O)cc2O/C1=C\c1c(Cl)cccc1Cl ZINC000000543397 563668931 /nfs/dbraw/zinc/66/89/31/563668931.db2.gz JARSSRRHTOXAFA-AUWJEWJLSA-N 0 0 307.132 4.315 50 30 biogenic DIEARN Cc1ccc(Cl)cc1NC=CC(=O)c1ccc2c(c1)OCO2 ZINC000044842749 563684781 /nfs/dbraw/zinc/68/47/81/563684781.db2.gz VKVFVSVYHZLNBG-VOTSOKGWSA-N 0 0 315.756 4.186 50 30 DIEARN Cc1c(Cl)cccc1NC=CC(=O)c1ccc2c(c1)OCO2 ZINC000044842739 563685177 /nfs/dbraw/zinc/68/51/77/563685177.db2.gz XPNCBDMHTBKKDX-BQYQJAHWSA-N 0 0 315.756 4.186 50 30 DIEARN COc1ccc(OC)c(C(=O)C=CNc2cccc(Cl)c2)c1 ZINC000044843366 563685407 /nfs/dbraw/zinc/68/54/07/563685407.db2.gz NOWJQNCHEQTYFX-CMDGGOBGSA-N 0 0 317.772 4.166 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2csc(-c3ncccn3)n2)cc1C ZINC000048332358 563697039 /nfs/dbraw/zinc/69/70/39/563697039.db2.gz FVJUBPAYBUIHJY-VOTSOKGWSA-N 0 0 321.405 4.113 50 30 DIEARN C=CCNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc21 ZINC000002773523 563704707 /nfs/dbraw/zinc/70/47/07/563704707.db2.gz DDFXGCXNXDMCPO-UHFFFAOYSA-N 0 0 308.406 4.188 50 30 DIEARN C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1 ZINC000100148291 563705807 /nfs/dbraw/zinc/70/58/07/563705807.db2.gz XAIRGFXTUNZXTA-XMHGGMMESA-N 0 0 318.376 4.058 50 30 DIEARN C=C(C)COc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000012324175 563712991 /nfs/dbraw/zinc/71/29/91/563712991.db2.gz GPMCLKKUVNYVDR-UHFFFAOYSA-N 0 0 324.380 4.019 50 30 DIEARN CCOc1ccc2c(c1)O/C(=C\c1ccccc1OCC)C2=O ZINC000007389357 563716341 /nfs/dbraw/zinc/71/63/41/563716341.db2.gz KXRZWYBPCWOSKE-WQRHYEAKSA-N 0 0 310.349 4.100 50 30 biogenic DIEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccccc3F)sc2C1 ZINC000000803495 563717795 /nfs/dbraw/zinc/71/77/95/563717795.db2.gz ADDHBODMHGFCLU-JTQLQIEISA-N 0 0 314.385 4.136 50 30 DIEARN CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 ZINC000000282205 563742704 /nfs/dbraw/zinc/74/27/04/563742704.db2.gz JWTSVUUPJIIXTO-KAVGSWPWSA-N 0 0 320.436 4.114 50 30 DIEARN CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000000968234 563785165 /nfs/dbraw/zinc/78/51/65/563785165.db2.gz YLFRRPUBVUAHSR-FHZOWUJFSA-N 0 0 314.469 4.435 50 30 biogenic DIEARN CC(=O)c1cc(C#N)c(Sc2ccc(Cl)cc2)nc1C ZINC000001382991 563813940 /nfs/dbraw/zinc/81/39/40/563813940.db2.gz ASXUDKKDLUEXPM-UHFFFAOYSA-N 0 0 302.786 4.269 50 30 DIEARN N#Cc1cnc(SCc2c(Cl)cccc2Cl)c(C#N)c1 ZINC000001397355 563815943 /nfs/dbraw/zinc/81/59/43/563815943.db2.gz ZDNYUGPEJIXQKL-UHFFFAOYSA-N 0 0 320.204 4.424 50 30 DIEARN O=C(O/N=C1\CCCc2c3ccccc3[nH]c21)c1cccs1 ZINC000001402270 563818779 /nfs/dbraw/zinc/81/87/79/563818779.db2.gz PNZYFMPLVSJDLI-XMHGGMMESA-N 0 0 310.378 4.127 50 30 DIEARN C=C(C)Cn1c2ccccc2nc1-c1ccc(OC)c(OC)c1 ZINC000000210183 563840431 /nfs/dbraw/zinc/84/04/31/563840431.db2.gz BUJCQTJMXRVTHP-UHFFFAOYSA-N 0 0 308.381 4.297 50 30 DIEARN C#CC1(NC(=S)N[C@@H]2C[C@@H](C)CC(C)(C)C2)CCCCC1 ZINC000000097272 563840714 /nfs/dbraw/zinc/84/07/14/563840714.db2.gz PPIDMRALKHGUGQ-HUUCEWRRSA-N 0 0 306.519 4.001 50 30 DIEARN C=CCOc1ccc2c(c1)occ(Oc1ccc(C)cc1)c2=O ZINC000001776872 563841808 /nfs/dbraw/zinc/84/18/08/563841808.db2.gz ILRTXBBZKAVHKI-UHFFFAOYSA-N 0 0 308.333 4.459 50 30 DIEARN CCOc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000002171577 563847378 /nfs/dbraw/zinc/84/73/78/563847378.db2.gz UQFOFWIOCSOEER-LICLKQGHSA-N 0 0 304.733 4.398 50 30 DIEARN C=C(C)Cc1c(C)nc(SCc2ccc(Cl)cc2)[nH]c1=O ZINC000075283017 563862930 /nfs/dbraw/zinc/86/29/30/563862930.db2.gz FLDIIRGEZFFMIO-UHFFFAOYSA-N 0 0 320.845 4.143 50 30 DIEARN Cc1[nH]c(=S)c(C#N)c(C)c1Cc1c(F)cccc1Cl ZINC000035606109 563872231 /nfs/dbraw/zinc/87/22/31/563872231.db2.gz DLVBTRXKJOAQBV-UHFFFAOYSA-N 0 0 306.793 4.242 50 30 DIEARN CCN1C/C(=C\c2cccs2)C(=O)/C(=C\c2cccs2)C1 ZINC000023230636 563873598 /nfs/dbraw/zinc/87/35/98/563873598.db2.gz BKTJHWMQZDRBMI-ZKLMZBBOSA-N 0 0 315.463 4.181 50 30 DIEARN C#CCOc1ccc(CNc2ccccc2Cl)cc1OCC ZINC000006960577 563876784 /nfs/dbraw/zinc/87/67/84/563876784.db2.gz NLFXRPKVIAFLPF-UHFFFAOYSA-N 0 0 315.800 4.363 50 30 DIEARN COc1ccc(-c2oc(N)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000002570291 563878585 /nfs/dbraw/zinc/87/85/85/563878585.db2.gz DEQCWXNKHKLPFP-UHFFFAOYSA-N 0 0 320.348 4.085 50 30 DIEARN CC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1(C)C ZINC000239366867 563879892 /nfs/dbraw/zinc/87/98/92/563879892.db2.gz AGINNEDFWGIGPB-WOSRLPQWSA-N 0 0 308.381 4.242 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N\O)CC[C@]34C)[C@H]1CC[C@H]2O ZINC000245328569 563881686 /nfs/dbraw/zinc/88/16/86/563881686.db2.gz VHLNMRCAXRWHOK-KEHHHJDYSA-N 0 0 305.462 4.220 50 30 DIEARN CCCCCCCOc1ccc(C(=O)Nc2nncs2)cc1 ZINC000002027703 563890284 /nfs/dbraw/zinc/89/02/84/563890284.db2.gz JDUNUOVAMZQKEO-UHFFFAOYSA-N 0 0 319.430 4.140 50 30 DIEARN CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000001700188 563895923 /nfs/dbraw/zinc/89/59/23/563895923.db2.gz CYHIWWJMJIAQOW-RKFFNLMFSA-N 0 0 310.437 4.420 50 30 DIEARN COc1ccccc1C=C1SC(=Nc2ccccc2)NC1=O ZINC000006848968 563897112 /nfs/dbraw/zinc/89/71/12/563897112.db2.gz QSOXZQMTWVWWEY-PTNGSMBKSA-N 0 0 310.378 4.427 50 30 DIEARN CCc1ccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc1 ZINC000006882337 563898441 /nfs/dbraw/zinc/89/84/41/563898441.db2.gz LRLFJFURIFFCHY-UHFFFAOYSA-N 0 0 316.404 4.497 50 30 DIEARN Cc1oc2cc(C#N)c(C#N)cc2c1C(=O)c1ccc(C)cc1 ZINC000036559172 563901217 /nfs/dbraw/zinc/90/12/17/563901217.db2.gz RWJZZMACDFUFBL-UHFFFAOYSA-N 0 0 300.317 4.024 50 30 DIEARN Cc1ccc(-c2nnc(SCC#N)n2-c2ccc(C)cc2)cc1 ZINC000002074506 563912961 /nfs/dbraw/zinc/91/29/61/563912961.db2.gz XNPCYVTWLXHYEZ-UHFFFAOYSA-N 0 0 320.421 4.167 50 30 DIEARN O=C(/C=C/C=C/c1ccccc1)c1cc2ccccc2oc1=O ZINC000002090451 563913952 /nfs/dbraw/zinc/91/39/52/563913952.db2.gz MAEHLJOAKVDOAR-PHFXQHTASA-N 0 0 302.329 4.245 50 30 biogenic DIEARN Cc1ccc(C)c(CON=Cc2ccccc2OC(F)F)c1 ZINC000252460147 563915216 /nfs/dbraw/zinc/91/52/16/563915216.db2.gz CATSPXLGWLAQGD-UHFFFAOYSA-N 0 0 305.324 4.456 50 30 DIEARN CCN(CC)c1ccc(C=Nc2ccc(C(C)=O)cc2)c(O)c1 ZINC000252462011 563915312 /nfs/dbraw/zinc/91/53/12/563915312.db2.gz PDGXZXRPVKHTBS-UHFFFAOYSA-N 0 0 310.397 4.192 50 30 DIEARN CCOc1ccc(N=Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000252462192 563915319 /nfs/dbraw/zinc/91/53/19/563915319.db2.gz QNCWOWNZLQUOKI-UHFFFAOYSA-N 0 0 304.733 4.398 50 30 DIEARN CC(C)Oc1ccccc1CN=NC(=S)Nc1ccccc1 ZINC000252515937 563916689 /nfs/dbraw/zinc/91/66/89/563916689.db2.gz OTFAUMDOQVUBGH-UHFFFAOYSA-N 0 0 313.426 4.206 50 30 DIEARN CCCCOc1ccccc1/C=C1/C(=O)ON=C1c1ccccc1 ZINC000002202045 563917380 /nfs/dbraw/zinc/91/73/80/563917380.db2.gz RQXGQZLKLABICG-SAPNQHFASA-N 0 0 321.376 4.210 50 30 DIEARN CCN1C(=O)/C(=C/c2cccc(O)c2)SC1=Nc1ccccc1 ZINC000252593796 563917398 /nfs/dbraw/zinc/91/73/98/563917398.db2.gz BMARLBPBPXXXEX-VKCFTAOWSA-N 0 0 324.405 4.016 50 30 DIEARN O=C(/C=C\c1ccccc1)ON=C1CCSc2ccccc21 ZINC000252599237 563917446 /nfs/dbraw/zinc/91/74/46/563917446.db2.gz DHFOPLHRTRFZCI-OARMNENWSA-N 0 0 309.390 4.143 50 30 DIEARN N#Cc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1 ZINC000007621335 563917571 /nfs/dbraw/zinc/91/75/71/563917571.db2.gz NUOJALJJPXTHRW-MDWZMJQESA-N 0 0 316.404 4.445 50 30 DIEARN CCOc1cc(C=NNc2ccc(C)cc2)cc(Cl)c1O ZINC000252614167 563917829 /nfs/dbraw/zinc/91/78/29/563917829.db2.gz JGONNWDKDNSZNE-UHFFFAOYSA-N 0 0 304.777 4.199 50 30 DIEARN N#CC(=NNc1ccc(Cl)cc1Cl)C(=O)c1ccccc1 ZINC000252617928 563918072 /nfs/dbraw/zinc/91/80/72/563918072.db2.gz LBOKQFNFMLTYBS-UHFFFAOYSA-N 0 0 318.163 4.168 50 30 DIEARN CC(=Nc1ccc(C)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000252625543 563919319 /nfs/dbraw/zinc/91/93/19/563919319.db2.gz QMINHYDQUWZRFI-UHFFFAOYSA-N 0 0 305.381 4.335 50 30 DIEARN N#Cc1ccsc1NC(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000007796874 563919466 /nfs/dbraw/zinc/91/94/66/563919466.db2.gz DMBIHHUNMYXSFD-UHFFFAOYSA-N 0 0 311.193 4.108 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=NO)CC[C@]34C)[C@H]1CC[C@@H]2O ZINC000252631063 563919990 /nfs/dbraw/zinc/91/99/90/563919990.db2.gz VHLNMRCAXRWHOK-HXUMPVJBSA-N 0 0 305.462 4.220 50 30 DIEARN COc1ccc(/C=N/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000002250459 563920781 /nfs/dbraw/zinc/92/07/81/563920781.db2.gz VDNHCZWTCMFPMX-ZIOPAAQOSA-N 0 0 304.349 4.007 50 30 DIEARN C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)/C(=N\O)C[C@]3(C)[C@@H]1CC2 ZINC000036370913 563923956 /nfs/dbraw/zinc/92/39/56/563923956.db2.gz LJAZSAODXRRFRV-QFFMIPAQSA-N 0 0 303.446 4.428 50 30 DIEARN COc1cc(C#N)ccc1CN1CC[C@H]1c1ccc(Cl)cc1 ZINC000253421385 563925159 /nfs/dbraw/zinc/92/51/59/563925159.db2.gz MSAQZQKRLLRZAO-KRWDZBQOSA-N 0 0 312.800 4.167 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC/C2=N/O ZINC000253499107 563926374 /nfs/dbraw/zinc/92/63/74/563926374.db2.gz CWINRPKWTQFSKW-NXGPHVHNSA-N 0 0 305.462 4.220 50 30 biogenic DIEARN CC(C)Sc1cc(C#N)c2cc(Br)ccc2n1 ZINC000000075820 563926376 /nfs/dbraw/zinc/92/63/76/563926376.db2.gz KFFBSPZIJYOTHG-UHFFFAOYSA-N 0 0 307.216 4.369 50 30 DIEARN N#Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1 ZINC000000053384 563926398 /nfs/dbraw/zinc/92/63/98/563926398.db2.gz DVBSWOKSZHXQFF-UHFFFAOYSA-N 0 0 304.305 4.196 50 30 DIEARN N#Cc1c(NC(=O)c2ccc(F)cc2)sc2c1CCCCC2 ZINC000000037385 563926493 /nfs/dbraw/zinc/92/64/93/563926493.db2.gz HJURKNCISLEHHV-UHFFFAOYSA-N 0 0 314.385 4.280 50 30 DIEARN CSc1nc(C)nc(Nc2cccc(C(F)(F)F)c2)c1C#N ZINC000000132138 563926606 /nfs/dbraw/zinc/92/66/06/563926606.db2.gz BMHHQKQIYQVTGB-UHFFFAOYSA-N 0 0 324.331 4.141 50 30 DIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Nc3ccccc3)sc2C1 ZINC000000433848 563926854 /nfs/dbraw/zinc/92/68/54/563926854.db2.gz GTTAPPWQQLDMKW-LLVKDONJSA-N 0 0 311.410 4.389 50 30 DIEARN COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c32)cc1 ZINC000000434255 563926873 /nfs/dbraw/zinc/92/68/73/563926873.db2.gz ARTRGOPQCSIMHO-UHFFFAOYSA-N 0 0 321.405 4.303 50 30 DIEARN N#Cc1ccccc1Cn1c2ccccc2nc1-c1cncs1 ZINC000000456329 563926880 /nfs/dbraw/zinc/92/68/80/563926880.db2.gz KMYHADFVLKFNBV-UHFFFAOYSA-N 0 0 316.389 4.080 50 30 DIEARN CC(C)c1cc(N2CCCC2)n2c3ccccc3nc2c1C#N ZINC000000544786 563927182 /nfs/dbraw/zinc/92/71/82/563927182.db2.gz ZFILESHBWOWDML-UHFFFAOYSA-N 0 0 304.397 4.083 50 30 DIEARN N#Cc1ccccc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1 ZINC000077300656 563927712 /nfs/dbraw/zinc/92/77/12/563927712.db2.gz FPEHZSNXVUVJBH-SFHVURJKSA-N 0 0 308.356 4.065 50 30 DIEARN Cc1ccccc1Oc1ncccc1CNc1ncccc1C#N ZINC000067673036 563928206 /nfs/dbraw/zinc/92/82/06/563928206.db2.gz QXFXZLFKLKNTEZ-UHFFFAOYSA-N 0 0 316.364 4.061 50 30 DIEARN N#Cc1cccc(C(=O)Nc2ccccc2NC2CCCC2)c1 ZINC000225448158 563928264 /nfs/dbraw/zinc/92/82/64/563928264.db2.gz UFWLNJBLXPJICR-UHFFFAOYSA-N 0 0 305.381 4.165 50 30 DIEARN C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1C/C(=N\O)C2=O ZINC000012880008 563929033 /nfs/dbraw/zinc/92/90/33/563929033.db2.gz KGLKVWLSEPPSBO-OZDCXDRBSA-N 0 0 301.430 4.349 50 30 biogenic DIEARN Cc1c2ccccc2oc1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000013327640 563929490 /nfs/dbraw/zinc/92/94/90/563929490.db2.gz IOBRLTURGOUPNT-UHFFFAOYSA-N 0 0 322.389 4.415 50 30 DIEARN N#Cc1ccc(C(=O)CCc2cccc(Br)c2)cc1 ZINC000002516701 563930130 /nfs/dbraw/zinc/93/01/30/563930130.db2.gz XZTIYPZOWJPDEF-UHFFFAOYSA-N 0 0 314.182 4.136 50 30 DIEARN N#Cc1cc(-c2ccccc2)sc1NC(=O)c1cncc(F)c1 ZINC000095965740 563932626 /nfs/dbraw/zinc/93/26/26/563932626.db2.gz LYZDKPROYDHRNH-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN CC(C)NC(=O)Nc1ccc(C(=O)/C=C\c2ccsc2)cc1 ZINC000096129988 563935602 /nfs/dbraw/zinc/93/56/02/563935602.db2.gz IVXLTYSLIKGURG-BAQGIRSFSA-N 0 0 314.410 4.174 50 30 DIEARN C[C@@H](C#N)Sc1nn(-c2ccc(Cl)cc2)c(=S)s1 ZINC000002639279 563939833 /nfs/dbraw/zinc/93/98/33/563939833.db2.gz FPTWFDNEAYUTIY-ZETCQYMHSA-N 0 0 313.860 4.321 50 30 DIEARN Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)o1 ZINC000002642060 563940142 /nfs/dbraw/zinc/94/01/42/563940142.db2.gz VEFCAGQSWKQRDH-CMDGGOBGSA-N 0 0 312.394 4.052 50 30 DIEARN N#Cc1c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)sc2c1CCCC2 ZINC000002739867 563940547 /nfs/dbraw/zinc/94/05/47/563940547.db2.gz WHYMBBSEBIMASI-CABCVRRESA-N 0 0 322.433 4.241 50 30 DIEARN CCc1c(C)sc(NC(=O)c2cc(F)ccc2F)c1C#N ZINC000002758672 563940632 /nfs/dbraw/zinc/94/06/32/563940632.db2.gz RYZFZOYXPYOLSL-UHFFFAOYSA-N 0 0 306.337 4.021 50 30 DIEARN CC(C)Cn1cc(-c2cccc(C(F)(F)F)c2)cc(C#N)c1=O ZINC000003133666 563942279 /nfs/dbraw/zinc/94/22/79/563942279.db2.gz IHDJGAWOJRDIOI-UHFFFAOYSA-N 0 0 320.314 4.062 50 30 DIEARN N#Cc1ccc(Oc2ccc(OC(=O)c3ccco3)cc2)cc1 ZINC000003149449 563942408 /nfs/dbraw/zinc/94/24/08/563942408.db2.gz AVZSHIYWBPUWCV-UHFFFAOYSA-N 0 0 305.289 4.163 50 30 DIEARN CSc1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1 ZINC000003260622 563943251 /nfs/dbraw/zinc/94/32/51/563943251.db2.gz BVJHMHTZIVVFGP-UHFFFAOYSA-N 0 0 317.797 4.291 50 30 DIEARN N#Cc1ccc(N[C@H](c2cccs2)c2ccc(F)cc2)nc1 ZINC000030774551 563943716 /nfs/dbraw/zinc/94/37/16/563943716.db2.gz ZEMUVYZJGSUJNQ-KRWDZBQOSA-N 0 0 309.369 4.355 50 30 DIEARN C=CCn1c(SCc2ccccc2C)nc2ccccc2c1=O ZINC000008282486 563947568 /nfs/dbraw/zinc/94/75/68/563947568.db2.gz IAWXPVXAQBPRKF-UHFFFAOYSA-N 0 0 322.433 4.183 50 30 DIEARN Cc1c2c(nc(SCc3nc4ccccc4o3)c1C#N)CCC2 ZINC000008708946 563949978 /nfs/dbraw/zinc/94/99/78/563949978.db2.gz AULKTDKWQUSETD-UHFFFAOYSA-N 0 0 321.405 4.184 50 30 DIEARN CSc1nc(-c2ccccc2)c(C#N)c(N2CCCCCC2)n1 ZINC000008844199 563950961 /nfs/dbraw/zinc/95/09/61/563950961.db2.gz BBCZQSHJBQSVOE-UHFFFAOYSA-N 0 0 324.453 4.118 50 30 DIEARN Cc1ccc(C)c(-c2csc(N=NCc3ccccn3)n2)c1 ZINC000245263991 563952345 /nfs/dbraw/zinc/95/23/45/563952345.db2.gz BXBHORYJIAWBIG-UHFFFAOYSA-N 0 0 308.410 4.268 50 30 DIEARN N#Cc1ccsc1NC(=O)Cc1coc2cc3c(cc12)CCC3 ZINC000009316294 563954978 /nfs/dbraw/zinc/95/49/78/563954978.db2.gz ZUYKMPUVZDDFSU-UHFFFAOYSA-N 0 0 322.389 4.036 50 30 DIEARN N#Cc1ccccc1NC(=O)C[C@H](c1ccccc1)C(F)(F)F ZINC000075465657 563960764 /nfs/dbraw/zinc/96/07/64/563960764.db2.gz VPMVYAPBHDMDOZ-CQSZACIVSA-N 0 0 318.298 4.233 50 30 DIEARN COC1=C(OC)C(=O)C(C)C(=CC=C(C)CCC=C(C)C)C1=O ZINC000001532641 574411227 /nfs/dbraw/zinc/41/12/27/574411227.db2.gz SQQWBSBBCSFQGC-JLHYYAGUSA-N 0 0 318.413 4.042 50 30 endogenous,in-man DIEARN COc1cccc(C=Nc2ccc(OC(F)(F)F)cc2)c1O ZINC000254848449 1036182279 /nfs/dbraw/zinc/18/22/79/1036182279.db2.gz IQMXNIWSEGYIRA-UHFFFAOYSA-N 0 0 311.259 4.050 50 30 DIEARN O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1F ZINC000007058463 1038942411 /nfs/dbraw/zinc/94/24/11/1038942411.db2.gz XMVKADZVCVUICV-VMPITWQZSA-N 0 0 305.692 4.283 50 30 DIEARN CCN(CC)c1ccc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000096021817 1040480947 /nfs/dbraw/zinc/48/09/47/1040480947.db2.gz NPRUPYJRFSHBRN-AUWJEWJLSA-N 0 0 324.380 4.337 50 30 DIEARN CCCOc1cc(/C=C2\COc3ccccc3C2=O)ccc1OC ZINC000013140925 1040567567 /nfs/dbraw/zinc/56/75/67/1040567567.db2.gz KSKXTTPUOVAHSP-RVDMUPIBSA-N 0 0 324.376 4.143 50 30 DIEARN O=C(/C=C\c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1F ZINC000096766542 1041119253 /nfs/dbraw/zinc/11/92/53/1041119253.db2.gz XMVKADZVCVUICV-YVMONPNESA-N 0 0 305.692 4.283 50 30 DIEARN CCCCCCCCc1nnc(NC(=O)c2ccccn2)s1 ZINC000102937423 1041506528 /nfs/dbraw/zinc/50/65/28/1041506528.db2.gz ZTGFWYISLMWRKK-UHFFFAOYSA-N 0 0 318.446 4.088 50 30 DIEARN Cc1ccc(C=CC(=O)[C@@H](C#N)c2nc3ccccc3s2)o1 ZINC000047365269 1041825720 /nfs/dbraw/zinc/82/57/20/1041825720.db2.gz AOSNPVWQINEMSI-MMQHEFTJSA-N 0 0 308.362 4.087 50 30 DIEARN O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000005129314 1042164392 /nfs/dbraw/zinc/16/43/92/1042164392.db2.gz OXVABUMATQZIGH-JXMROGBWSA-N 0 0 319.263 4.092 50 30 DIEARN C=C(C)C[C@@H](C)C(=O)N1CCC2(CC1)c1ccccc1N=C2C ZINC000585126883 1042242801 /nfs/dbraw/zinc/24/28/01/1042242801.db2.gz KNDKKRFMIWWWHX-OAHLLOKOSA-N 0 0 310.441 4.255 50 30 DIEARN C/C(=N\NC(=S)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000012582276 1042891334 /nfs/dbraw/zinc/89/13/34/1042891334.db2.gz APWYTJSHGGPJOA-WOJGMQOQSA-N 0 0 303.818 4.051 50 30 DIEARN Cc1cc(C)c2c(c1)C(=NNc1nc3ccccc3[nH]1)CCC2 ZINC000005695123 1044181753 /nfs/dbraw/zinc/18/17/53/1044181753.db2.gz JHOAPIPYCCZQIF-UHFFFAOYSA-N 0 0 304.397 4.332 50 30 DIEARN N#CCC1(COc2ccccc2C(=O)Nc2ccccc2)CC1 ZINC000596235951 1044261105 /nfs/dbraw/zinc/26/11/05/1044261105.db2.gz CUGNXOWRIYEZRM-UHFFFAOYSA-N 0 0 306.365 4.012 50 30 DIEARN O=[N+]([O-])c1ccccc1CC=CN=Nc1nc2ccccc2s1 ZINC000885838982 1044590177 /nfs/dbraw/zinc/59/01/77/1044590177.db2.gz RVUWYJDSCGQYAE-ICYQQUNYSA-N 0 0 324.365 4.316 50 30 DIEARN O=C(/C=C/c1cc(Br)ccc1F)c1ccc(O)cc1 ZINC000006889028 1044593509 /nfs/dbraw/zinc/59/35/09/1044593509.db2.gz KBXGIKLDNCIIPM-FPYGCLRLSA-N 0 0 321.145 4.190 50 30 DIEARN O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc(O)cc1 ZINC000007007302 1044620974 /nfs/dbraw/zinc/62/09/74/1044620974.db2.gz PUKWENWUWAUIDX-KRXBUXKQSA-N 0 0 321.145 4.190 50 30 DIEARN COc1cccc2cc(C(=O)/C=C/c3ccc(C#N)cc3)oc21 ZINC000007716056 1044675037 /nfs/dbraw/zinc/67/50/37/1044675037.db2.gz FPVSMPHRCKRWQF-MDZDMXLPSA-N 0 0 303.317 4.209 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(Cl)s2)cc(OC)c1O ZINC000007741669 1044676506 /nfs/dbraw/zinc/67/65/06/1044676506.db2.gz CSRPVUUISQIDMM-ONEGZZNKSA-N 0 0 324.785 4.020 50 30 DIEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc(C)o1)O[C@H](C)C2 ZINC000012789454 1045106990 /nfs/dbraw/zinc/10/69/90/1045106990.db2.gz NKUINTFRXBFWIJ-KTRBRXNASA-N 0 0 312.365 4.206 50 30 DIEARN COCc1ccccc1CNc1c(C#N)cnc2c(C)cccc21 ZINC000089689024 1046298253 /nfs/dbraw/zinc/29/82/53/1046298253.db2.gz JSNBQHGXYLBWPB-UHFFFAOYSA-N 0 0 317.392 4.173 50 30 DIEARN COc1cccc(/C=C2/CSc3c(F)cccc3C2=O)c1 ZINC000095970873 1046801681 /nfs/dbraw/zinc/80/16/81/1046801681.db2.gz GENCDFHCOPLBQB-WQLSENKSSA-N 0 0 300.354 4.206 50 30 DIEARN CCOc1cc2c(cc1/C=C\C(=O)c1cccc(O)c1)O[C@H](C)C2 ZINC000097993494 1047115071 /nfs/dbraw/zinc/11/50/71/1047115071.db2.gz JTIMGYNVMCKSTB-MEJMFZKBSA-N 0 0 324.376 4.010 50 30 DIEARN COc1cc(/C=C\C(=O)c2ccccc2C(F)(F)F)ccc1O ZINC000097992976 1047115491 /nfs/dbraw/zinc/11/54/91/1047115491.db2.gz YSRDJVHNJHBUTE-VURMDHGXSA-N 0 0 322.282 4.316 50 30 DIEARN O=C(/C=C\c1ccccc1)c1cc(Br)ccc1F ZINC000098059410 1047124982 /nfs/dbraw/zinc/12/49/82/1047124982.db2.gz AHWDVKPLROKWIT-TWGQIWQCSA-N 0 0 305.146 4.484 50 30 DIEARN C=CCN=c1scc(-c2ccccc2F)n1N=C1CCCC1 ZINC000254501590 1047219052 /nfs/dbraw/zinc/21/90/52/1047219052.db2.gz QFKPRFAVBAKIMR-UHFFFAOYSA-N 0 0 315.417 4.221 50 30 DIEARN Oc1ccc(C=Nc2cccc(Oc3ccccc3)c2)c(O)c1O ZINC000254509018 1047220229 /nfs/dbraw/zinc/22/02/29/1047220229.db2.gz HGNLLBURSLIOFP-UHFFFAOYSA-N 0 0 321.332 4.346 50 30 DIEARN CC(=NNc1cccc(Cl)c1)c1ccc(-n2ccnc2)cc1 ZINC000254572718 1047225202 /nfs/dbraw/zinc/22/52/02/1047225202.db2.gz HLMZHKZGHOWATD-UHFFFAOYSA-N 0 0 310.788 4.362 50 30 aggregator DIEARN O=C(c1cccc(F)c1)N1CCCSC1=Nc1ccccc1 ZINC000254573588 1047225487 /nfs/dbraw/zinc/22/54/87/1047225487.db2.gz VKTWXXUKLYSOFJ-UHFFFAOYSA-N 0 0 314.385 4.093 50 30 DIEARN CC[C@H]1CSC(=Nc2ccc(Cl)cc2)N1C(=O)C1CCC1 ZINC000254756819 1047241175 /nfs/dbraw/zinc/24/11/75/1047241175.db2.gz ITAUNWPALBRSOS-AWEZNQCLSA-N 0 0 322.861 4.482 50 30 DIEARN CC(=NNc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1 ZINC000254876244 1047264904 /nfs/dbraw/zinc/26/49/04/1047264904.db2.gz SUOTTYSDTNYNPM-UHFFFAOYSA-N 0 0 316.311 4.000 50 30 DIEARN O=C1c2ccc(N3CCSCC3)c3cccc(c23)C=C1Cl ZINC000000296682 1047317195 /nfs/dbraw/zinc/31/71/95/1047317195.db2.gz YMZISIZBBMLLIS-UHFFFAOYSA-N 0 0 315.825 4.169 50 30 DIEARN COc1ccc2c(c1)CC/C(=C\c1ccc(C)c([N+](=O)[O-])c1)C2=O ZINC000096792324 1047765780 /nfs/dbraw/zinc/76/57/80/1047765780.db2.gz UWXMSXTVDYRTJA-OQLLNIDSSA-N 0 0 323.348 4.124 50 30 DIEARN CC(C)C[C@H](OC(=O)c1cccc(CC#N)c1)c1ccccn1 ZINC000084509966 1048925533 /nfs/dbraw/zinc/92/55/33/1048925533.db2.gz LQKUXTNTSXJZTO-SFHVURJKSA-N 0 0 308.381 4.092 50 30 DIEARN C#CCCC1(CCC(=O)N2CCCC3(CCCCC3)CC2)N=N1 ZINC000952881716 1051121802 /nfs/dbraw/zinc/12/18/02/1051121802.db2.gz POHIMZLBLGJFNZ-UHFFFAOYSA-N 0 0 315.461 4.305 50 30 DIEARN Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C\c1ccccc1 ZINC000033406238 1052759724 /nfs/dbraw/zinc/75/97/24/1052759724.db2.gz WQHRBFZNKSGPIP-SEYXRHQNSA-N 0 0 315.376 4.031 50 30 DIEARN Cc1ccc(C)c(NC(=S)NN=C[C@H](C)c2ccccc2)c1 ZINC000263631940 1053259206 /nfs/dbraw/zinc/25/92/06/1053259206.db2.gz FERQEQHJYIKJII-HNNXBMFYSA-N 0 0 311.454 4.379 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@]21CO1 ZINC000253532706 1056327396 /nfs/dbraw/zinc/32/73/96/1056327396.db2.gz LKDLANDMNIFZOI-UZEMSBSCSA-N 0 0 302.458 4.079 50 30 DIEARN O=C1C(=O)/C(=C\c2ccccc2)CCC/C1=C\c1ccccc1 ZINC000032109481 1056331582 /nfs/dbraw/zinc/33/15/82/1056331582.db2.gz IBFUPJJVGPTQOS-KPNKYRRCSA-N 0 0 302.373 4.476 50 30 biogenic DIEARN N#Cc1ccc(OC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000000398069 1056344894 /nfs/dbraw/zinc/34/48/94/1056344894.db2.gz MUNQGYXVWYQGSK-UHFFFAOYSA-N 0 0 307.136 4.476 50 30 DIEARN CC(=NNc1ccc(Cl)cc1)c1ccc(-n2ccnc2)cc1 ZINC000606346846 1057613089 /nfs/dbraw/zinc/61/30/89/1057613089.db2.gz DZODODNGYXZSRJ-UHFFFAOYSA-N 0 0 310.788 4.362 50 30 DIEARN C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)c1ccc(O)cc1 ZINC001506423820 1063510855 /nfs/dbraw/zinc/51/08/55/1063510855.db2.gz XLMAGIHZVMXCNF-INIZCTEOSA-N 0 0 309.409 4.019 50 30 DIEARN CC(=O)Nc1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000095483009 185373879 /nfs/dbraw/zinc/37/38/79/185373879.db2.gz BWGKTGISDMYZSF-UDWIEESQSA-N 0 0 304.349 4.254 50 30 DIEARN O=C(/C=C\c1cccc(Br)c1)c1ccc(F)cc1 ZINC000096766548 185386626 /nfs/dbraw/zinc/38/66/26/185386626.db2.gz UKBSJFMNSOAYLJ-WTKPLQERSA-N 0 0 305.146 4.484 50 30 DIEARN O=C(/C=C\c1ccc(F)cc1)c1ccccc1Br ZINC000096766597 185386932 /nfs/dbraw/zinc/38/69/32/185386932.db2.gz NTZGMCDZGVDFLJ-YFHOEESVSA-N 0 0 305.146 4.484 50 30 DIEARN O=C(/C=C\c1c(F)cccc1F)c1nc2ccccc2s1 ZINC000096861760 185389996 /nfs/dbraw/zinc/38/99/96/185389996.db2.gz LBWPHDDCNRKCBD-HJWRWDBZSA-N 0 0 301.317 4.471 50 30 DIEARN N#Cc1ccc(/C=C(/Cl)c2nc(-c3ccsc3)no2)cc1 ZINC000096920079 185391387 /nfs/dbraw/zinc/39/13/87/185391387.db2.gz LUCXPRYYNXDAKJ-NTUHNPAUSA-N 0 0 313.769 4.407 50 30 DIEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(C)o1)O[C@H](C)C2 ZINC000096930436 185392558 /nfs/dbraw/zinc/39/25/58/185392558.db2.gz NKUINTFRXBFWIJ-FMFIFOJESA-N 0 0 312.365 4.206 50 30 DIEARN Cn1cc(/C=C\C(=O)c2ccc(-c3ccc(F)cc3)s2)cn1 ZINC000096947774 185393552 /nfs/dbraw/zinc/39/35/52/185393552.db2.gz NSPJKOPQJRJIAN-UQCOIBPSSA-N 0 0 312.369 4.184 50 30 DIEARN COc1ccccc1/C=C1\CCc2c3ccccc3[nH]c2C1=O ZINC000006848739 190624432 /nfs/dbraw/zinc/62/44/32/190624432.db2.gz XGZGAPJVGGCSKC-WYMLVPIESA-N 0 0 303.361 4.389 50 30 DIEARN C[C@H](NCc1cc(-c2ccccc2)on1)c1cccc(C#N)c1 ZINC000181650639 199333423 /nfs/dbraw/zinc/33/34/23/199333423.db2.gz ZJICPYDNKZJKLC-AWEZNQCLSA-N 0 0 303.365 4.064 50 30 DIEARN CC(C)(C#N)C(=O)Nc1ccnc(Oc2ccccc2Cl)c1 ZINC000072287818 191107622 /nfs/dbraw/zinc/10/76/22/191107622.db2.gz VHHGKAVCGACLKE-UHFFFAOYSA-N 0 0 315.760 4.016 50 30 DIEARN Cc1ccnc(/N=C2\c3ccccc3CN2c2cc(C)ccn2)c1 ZINC000000085253 180687761 /nfs/dbraw/zinc/68/77/61/180687761.db2.gz PKBQBGYFGSKDDH-BSYVCWPDSA-N 0 0 314.392 4.192 50 30 DIEARN Cc1ccc(-c2n[nH]cc2-c2nc3cc(C#N)ccc3[nH]2)cc1C ZINC000072412112 191156013 /nfs/dbraw/zinc/15/60/13/191156013.db2.gz DNDCYTFDYJVDOX-UHFFFAOYSA-N 0 0 313.364 4.109 50 30 DIEARN Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@@H](C#N)C1 ZINC000072430259 191162639 /nfs/dbraw/zinc/16/26/39/191162639.db2.gz NDIBCLPQAIUATO-ZDUSSCGKSA-N 0 0 315.804 4.039 50 30 DIEARN CCN(CC)c1ccc(/C=N/c2ccc(C)c(F)c2)c(O)c1 ZINC000000298084 180751274 /nfs/dbraw/zinc/75/12/74/180751274.db2.gz OCPVKLLLSYVJJJ-UDWIEESQSA-N 0 0 300.377 4.437 50 30 DIEARN C[C@H](Nc1oc(COc2ccccc2)nc1C#N)c1ccccc1 ZINC000000351830 180764201 /nfs/dbraw/zinc/76/42/01/180764201.db2.gz JNULZYUDIDVSFT-AWEZNQCLSA-N 0 0 319.364 4.298 50 30 DIEARN CC(C)(C)C(=O)/C=C/c1ccc(-n2nncc2C(C)(C)C)cc1 ZINC000000446805 180794016 /nfs/dbraw/zinc/79/40/16/180794016.db2.gz MKVXNKVLEILIKS-FMIVXFBMSA-N 0 0 311.429 4.193 50 30 DIEARN Cc1ccccc1N[C@H](C#N)c1ccc(Br)cc1 ZINC000000479561 180803695 /nfs/dbraw/zinc/80/36/95/180803695.db2.gz JREQPCLUMBDHPA-OAHLLOKOSA-N 0 0 301.187 4.434 50 30 DIEARN CC1(C)Cc2c(C#N)c(Cl)nc(Cc3ccccc3)c2CO1 ZINC000000494761 180806736 /nfs/dbraw/zinc/80/67/36/180806736.db2.gz ZYGVQIUDYUVRJJ-UHFFFAOYSA-N 0 0 312.800 4.049 50 30 DIEARN N#Cc1ccc(Cn2cc(C(=O)C3CC3)c3ccccc32)cc1 ZINC000000578859 180825616 /nfs/dbraw/zinc/82/56/16/180825616.db2.gz SMOGVAAOCKPPPV-UHFFFAOYSA-N 0 0 300.361 4.154 50 30 DIEARN C#CCn1c(C)c(/C=N/c2oc(C)c(C)c2C#N)c2ccccc21 ZINC000000561447 180822192 /nfs/dbraw/zinc/82/21/92/180822192.db2.gz FHPRYPLNHOKWMC-WSDLNYQXSA-N 0 0 315.376 4.415 50 30 DIEARN Cc1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C ZINC000001387622 180858251 /nfs/dbraw/zinc/85/82/51/180858251.db2.gz QKWGNKVBOSTKAI-UHFFFAOYSA-N 0 0 305.406 4.418 50 30 DIEARN COc1cc2c(cc1OC)C(=O)/C(=C/C=C/c1ccccc1)C2 ZINC000002562013 180935694 /nfs/dbraw/zinc/93/56/94/180935694.db2.gz IPLAHEVBLYESPH-UJHPFZFGSA-N 0 0 306.361 4.082 50 30 DIEARN C=C(Cl)COc1ccc2c3c(c(=O)oc2c1C)CCCC3 ZINC000002946199 180971460 /nfs/dbraw/zinc/97/14/60/180971460.db2.gz LGRVFAJKYGAIDI-UHFFFAOYSA-N 0 0 304.773 4.112 50 30 DIEARN C=CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N ZINC000002865654 180964566 /nfs/dbraw/zinc/96/45/66/180964566.db2.gz KIKKMSNURMSQGD-UHFFFAOYSA-N 0 0 324.167 4.030 50 30 DIEARN CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1C ZINC000002874484 180965852 /nfs/dbraw/zinc/96/58/52/180965852.db2.gz PJDDSTVJPOSWTN-UHFFFAOYSA-N 0 0 301.773 4.498 50 30 DIEARN O=C(NC1CCCCC1)ON=C(c1ccccc1)c1ccccc1 ZINC000002902472 180969062 /nfs/dbraw/zinc/96/90/62/180969062.db2.gz HRQZBFABJCYPSM-UHFFFAOYSA-N 0 0 322.408 4.498 50 30 DIEARN Cc1cc(C(=O)COc2ccccc2C#N)c(C)n1CCC(C)C ZINC000003289016 181000952 /nfs/dbraw/zinc/00/09/52/181000952.db2.gz VCDYVUKDNBIINO-UHFFFAOYSA-N 0 0 324.424 4.284 50 30 DIEARN COc1ccccc1CNc1oc(-c2ccc(C)cc2)nc1C#N ZINC000003293013 181001654 /nfs/dbraw/zinc/00/16/54/181001654.db2.gz DBTBTWPPNXDGQU-UHFFFAOYSA-N 0 0 319.364 4.142 50 30 DIEARN COc1ccc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1 ZINC000003304821 181002238 /nfs/dbraw/zinc/00/22/38/181002238.db2.gz SUSSEGPMBGFAFN-ZDUSSCGKSA-N 0 0 319.364 4.395 50 30 DIEARN C[C@H](Sc1ccccc1Cl)C(=O)Nc1ccccc1C#N ZINC000003342273 181008401 /nfs/dbraw/zinc/00/84/01/181008401.db2.gz RCJMYJIMMOPORD-NSHDSACASA-N 0 0 316.813 4.331 50 30 DIEARN N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1Cl ZINC000003523710 181030094 /nfs/dbraw/zinc/03/00/94/181030094.db2.gz MDJKYGWHRMXRRP-UHFFFAOYSA-N 0 0 306.148 4.222 50 30 DIEARN Brc1ccc(C=NN=c2[nH]c3ccccc3o2)cc1 ZINC000003909460 181056967 /nfs/dbraw/zinc/05/69/67/181056967.db2.gz WDXXKZQGXPUKCW-CXUHLZMHSA-N 0 0 316.158 4.036 50 30 DIEARN COc1ccccc1OCCCn1c(C)c(C#N)c2ccccc21 ZINC000004093024 181072731 /nfs/dbraw/zinc/07/27/31/181072731.db2.gz WHWQCSJKTKQOHR-UHFFFAOYSA-N 0 0 320.392 4.299 50 30 DIEARN O=C1C[C@@H](c2ccc(F)cc2)CC2=C1CNc1ccccc1N2 ZINC000004051978 181067536 /nfs/dbraw/zinc/06/75/36/181067536.db2.gz HZWNHPNWOAQUIL-ZDUSSCGKSA-N 0 0 308.356 4.064 50 30 DIEARN C[C@H]1CCc2sc(NC(=O)c3cccs3)c(C#N)c2C1 ZINC000004070085 181068732 /nfs/dbraw/zinc/06/87/32/181068732.db2.gz YCRGJRWTSQUMEC-VIFPVBQESA-N 0 0 302.424 4.058 50 30 DIEARN CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000004072857 181069462 /nfs/dbraw/zinc/06/94/62/181069462.db2.gz QGWFCZRXTCFCQN-CXUHLZMHSA-N 0 0 322.773 4.380 50 30 DIEARN N#Cc1ccc(-c2csc(NC(=O)c3cccc(F)c3)n2)cc1 ZINC000004072670 181069817 /nfs/dbraw/zinc/06/98/17/181069817.db2.gz BGOKLRXAZQYANL-UHFFFAOYSA-N 0 0 323.352 4.073 50 30 DIEARN N#Cc1c(NC=CC(=O)c2cccs2)sc2c1CCCC2 ZINC000004178326 181082772 /nfs/dbraw/zinc/08/27/72/181082772.db2.gz RNFSALLPFXOQKQ-BQYQJAHWSA-N 0 0 314.435 4.369 50 30 DIEARN N#Cc1nc(/C=C/c2ccccc2)oc1NCc1ccccc1 ZINC000004186478 181083170 /nfs/dbraw/zinc/08/31/70/181083170.db2.gz TZXJOEDVKCPWEK-VAWYXSNFSA-N 0 0 301.349 4.329 50 30 DIEARN N#CC(=NNc1ccc(Cl)cc1)c1nc2ccccc2s1 ZINC000004194553 181084182 /nfs/dbraw/zinc/08/41/82/181084182.db2.gz MXJLNUHAGMEXJF-DEDYPNTBSA-N 0 0 312.785 4.289 50 30 DIEARN O=C(Nc1cccc(Cl)c1)O/N=C1/CCCc2occc21 ZINC000004366234 181102879 /nfs/dbraw/zinc/10/28/79/181102879.db2.gz GSTULNGHGHFFKQ-AQTBWJFISA-N 0 0 304.733 4.222 50 30 DIEARN N#Cc1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 ZINC000004313371 181095887 /nfs/dbraw/zinc/09/58/87/181095887.db2.gz AXGJPFFADGJBAI-UHFFFAOYSA-N 0 0 314.385 4.280 50 30 DIEARN C=C(C)CSc1nc2sc3c(c2c(N)n1)C[C@@H](C)CC3 ZINC000004419881 181108940 /nfs/dbraw/zinc/10/89/40/181108940.db2.gz DIJQWTHAHBNZKG-VIFPVBQESA-N 0 0 305.472 4.067 50 30 DIEARN COc1cccc(/C=C\C(=O)c2ccc(Br)cc2)c1 ZINC000004531878 181120166 /nfs/dbraw/zinc/12/01/66/181120166.db2.gz GFECHTODZQBLOA-YHYXMXQVSA-N 0 0 317.182 4.354 50 30 DIEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 ZINC000004474964 181112255 /nfs/dbraw/zinc/11/22/55/181112255.db2.gz SONZJVLSFACFKU-ZZXKWVIFSA-N 0 0 311.381 4.394 50 30 DIEARN O=[N+]([O-])c1ccc(NN=Cc2ccccc2C(F)(F)F)cc1 ZINC000004510639 181117629 /nfs/dbraw/zinc/11/76/29/181117629.db2.gz RENNPUGDEYYKBP-GIJQJNRQSA-N 0 0 309.247 4.060 50 30 DIEARN O=C(Nc1ccc(Br)cc1)ON=C1CCCCC1 ZINC000004583095 181127297 /nfs/dbraw/zinc/12/72/97/181127297.db2.gz FTOYFJBJQSARGN-UHFFFAOYSA-N 0 0 311.179 4.318 50 30 DIEARN CCNc1ccccc(C(=O)/C=C/c2ccc(Cl)cc2)c1=O ZINC000004667368 181133958 /nfs/dbraw/zinc/13/39/58/181133958.db2.gz VNDIZLLTCNWEGA-FMIVXFBMSA-N 0 0 313.784 4.028 50 30 DIEARN CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2C#N)cc1 ZINC000004666382 181134245 /nfs/dbraw/zinc/13/42/45/181134245.db2.gz HNVJCMTVOHZFQX-OAHLLOKOSA-N 0 0 306.409 4.499 50 30 DIEARN COc1ccc(/N=C/c2c(C)[nH]c3ccccc23)c([N+](=O)[O-])c1 ZINC000004674953 181135395 /nfs/dbraw/zinc/13/53/95/181135395.db2.gz PQICJCLVVUYJTR-VCHYOVAHSA-N 0 0 309.325 4.144 50 30 DIEARN C=CCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc21 ZINC000004680865 181135980 /nfs/dbraw/zinc/13/59/80/181135980.db2.gz CENWIZRZRRUZNF-LJQANCHMSA-N 0 0 302.377 4.208 50 30 DIEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000004690953 181137073 /nfs/dbraw/zinc/13/70/73/181137073.db2.gz BPTRTIFVBXIWDL-UHFFFAOYSA-N 0 0 314.772 4.008 50 30 DIEARN C=CCOc1ccc(/C=C2\CCc3cc(OC)ccc3C2=O)cc1 ZINC000004709568 181140319 /nfs/dbraw/zinc/14/03/19/181140319.db2.gz WFHWCVRLVQRMNJ-GHRIWEEISA-N 0 0 320.388 4.473 50 30 DIEARN C=CCn1c2ccccc2nc1NCc1ccc(OCC)cc1 ZINC000004741728 181145444 /nfs/dbraw/zinc/14/54/44/181145444.db2.gz YJVOTTASZISNEH-UHFFFAOYSA-N 0 0 307.397 4.233 50 30 DIEARN COc1ccc2c(c1)CC/C(=C\c1ccc(F)c(F)c1)C2=O ZINC000004826573 181158129 /nfs/dbraw/zinc/15/81/29/181158129.db2.gz KACONTRBPDTQJQ-MDWZMJQESA-N 0 0 300.304 4.186 50 30 DIEARN CCOC(=O)c1c(C)c(C)sc1/N=C/c1ccc(C)cc1O ZINC000004833772 181159585 /nfs/dbraw/zinc/15/95/85/181159585.db2.gz QVNSSZKERJZOFE-GIJQJNRQSA-N 0 0 317.410 4.306 50 30 DIEARN C=CCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 ZINC000004842674 181162000 /nfs/dbraw/zinc/16/20/00/181162000.db2.gz PAWDLVDJDOHBCQ-UHFFFAOYSA-N 0 0 310.378 4.113 50 30 DIEARN CC(C)(C)c1ccn2c(c1)c(C#N)c1nc3ccccc3nc12 ZINC000004906051 181171232 /nfs/dbraw/zinc/17/12/32/181171232.db2.gz LMSMXXMAPDLLIR-UHFFFAOYSA-N 0 0 300.365 4.205 50 30 DIEARN COc1cccc(C=NNc2cc(C)c3ccccc3n2)c1OC ZINC000004869564 181166417 /nfs/dbraw/zinc/16/64/17/181166417.db2.gz HDGXAPPKKIMROK-UDWIEESQSA-N 0 0 321.380 4.006 50 30 DIEARN Cc1nc(-c2ccccc2)nc(N=NCc2ccccc2)c1C ZINC000004947156 181177896 /nfs/dbraw/zinc/17/78/96/181177896.db2.gz JSKKQVVBESXVPM-DEDYPNTBSA-N 0 0 302.381 4.206 50 30 DIEARN CC(C)n1c(SCCCC#N)nc2cc(Cl)ccc2c1=O ZINC000004948622 181178252 /nfs/dbraw/zinc/17/82/52/181178252.db2.gz AOGVHAIWNMXWNU-UHFFFAOYSA-N 0 0 321.833 4.027 50 30 DIEARN O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccncc1 ZINC000005004006 181188973 /nfs/dbraw/zinc/18/89/73/181188973.db2.gz WGJBIOXTONBQRO-RELWKKBWSA-N 0 0 317.348 4.083 50 30 DIEARN COc1ccccc1CN=Nc1nc2cc(C)ccc2cc1C ZINC000005030112 181193383 /nfs/dbraw/zinc/19/33/83/181193383.db2.gz URZUHMJIPKHJSN-UDWIEESQSA-N 0 0 305.381 4.306 50 30 DIEARN Cc1cc([N+](=O)[O-])ccc1NC=CC(=O)c1ccc(Cl)s1 ZINC000005023335 181191656 /nfs/dbraw/zinc/19/16/56/181191656.db2.gz WJRXQVAKFGBYDU-VOTSOKGWSA-N 0 0 322.773 4.427 50 30 DIEARN N#Cc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c(F)c1 ZINC000005063982 181199753 /nfs/dbraw/zinc/19/97/53/181199753.db2.gz KZHACMHICLFJIN-UHFFFAOYSA-N 0 0 324.138 4.361 50 30 DIEARN N#Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1 ZINC000077358113 191699122 /nfs/dbraw/zinc/69/91/22/191699122.db2.gz IAQOASSPZQRQAB-GOSISDBHSA-N 0 0 308.356 4.065 50 30 DIEARN O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc2ccccc2o1 ZINC000005129478 181207085 /nfs/dbraw/zinc/20/70/85/181207085.db2.gz IDFAZSZLKUMPMI-FNORWQNLSA-N 0 0 306.317 4.100 50 30 DIEARN COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Cl)c1O ZINC000005128024 181207223 /nfs/dbraw/zinc/20/72/23/181207223.db2.gz DQUFBVXZRAENJT-VMPITWQZSA-N 0 0 302.757 4.259 50 30 DIEARN O=C(/C=C/c1ccc2ccccc2c1)c1ccc2c(c1)OCO2 ZINC000005129182 181207279 /nfs/dbraw/zinc/20/72/79/181207279.db2.gz IFEBDAYPINJUQI-RMKNXTFCSA-N 0 0 302.329 4.465 50 30 DIEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000005129803 181207483 /nfs/dbraw/zinc/20/74/83/181207483.db2.gz PIEKIYRKXPIYMP-WEVVVXLNSA-N 0 0 301.729 4.453 50 30 DIEARN C=C(C)COc1ccc2c(c1)O/C(=C\c1cccc(F)c1)C2=O ZINC000005163711 181212490 /nfs/dbraw/zinc/21/24/90/181212490.db2.gz PMFNPRASYVLYCN-NVMNQCDNSA-N 0 0 310.324 4.397 50 30 biogenic DIEARN Cn1c(-c2ccccc2)cnc1SCc1ccc(C#N)cc1 ZINC000005174937 181213196 /nfs/dbraw/zinc/21/31/96/181213196.db2.gz UVHIBMLAGRCWQW-UHFFFAOYSA-N 0 0 305.406 4.251 50 30 DIEARN CO/N=C\c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000005209545 181217034 /nfs/dbraw/zinc/21/70/34/181217034.db2.gz ZGTYADFJSARNOK-SXGWCWSVSA-N 0 0 306.705 4.021 50 30 DIEARN C/C(=N/Oc1nc(C)cc(C)n1)c1ccc(Cl)cc1Cl ZINC000005212319 181217868 /nfs/dbraw/zinc/21/78/68/181217868.db2.gz DCDBZQCFKRGKQV-GRSHGNNSSA-N 0 0 310.184 4.203 50 30 DIEARN O=C1CCCC(Nc2ccc(Cl)cc2)=C1Br ZINC000005253419 181222382 /nfs/dbraw/zinc/22/23/82/181222382.db2.gz FVMHYYPDNMPFJJ-UHFFFAOYSA-N 0 0 300.583 4.111 50 30 DIEARN CCOc1cccc(/C=N/c2cccc(Br)c2)c1O ZINC000005273507 181225051 /nfs/dbraw/zinc/22/50/51/181225051.db2.gz CCLIJWXEGKZGHX-LICLKQGHSA-N 0 0 320.186 4.304 50 30 DIEARN Cc1cccc(/N=C2/NC(=O)/C(=C\C=C\c3ccco3)S2)c1C ZINC000005376739 181236312 /nfs/dbraw/zinc/23/63/12/181236312.db2.gz JZWFUUKHNZTGMD-LVVPDBGKSA-N 0 0 324.405 4.344 50 30 DIEARN Nc1cc(Cl)cc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c1 ZINC000005279814 181226016 /nfs/dbraw/zinc/22/60/16/181226016.db2.gz VVCGEHCTPPYGAF-ZDUSSCGKSA-N 0 0 312.800 4.365 50 30 DIEARN CN(C)c1ccc(C=[NH+][N-]c2ccnc3cc(Cl)ccc23)cc1 ZINC000005328493 181229591 /nfs/dbraw/zinc/22/95/91/181229591.db2.gz VMCKTZQPNWHBMU-CIAFOILYSA-N 0 0 324.815 4.400 50 30 DIEARN N#Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 ZINC000005344350 181232564 /nfs/dbraw/zinc/23/25/64/181232564.db2.gz BOCOTVVEFALFAI-BJMVGYQFSA-N 0 0 312.166 4.217 50 30 DIEARN CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NC(C)C ZINC000005454430 181245860 /nfs/dbraw/zinc/24/58/60/181245860.db2.gz ZNXMASDLIXIDSL-UHFFFAOYSA-N 0 0 306.413 4.440 50 30 DIEARN COc1ccc(/C(=N\O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005526806 181254028 /nfs/dbraw/zinc/25/40/28/181254028.db2.gz NLXXWGSPQSMEKT-AIGMWWALSA-N 0 0 301.773 4.331 50 30 DIEARN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3ccccc3)S2)c1 ZINC000005530707 181254664 /nfs/dbraw/zinc/25/46/64/181254664.db2.gz LYKAZYLFKQOBAY-WJDWOHSUSA-N 0 0 308.406 4.195 50 30 DIEARN COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1OC ZINC000005560257 181257263 /nfs/dbraw/zinc/25/72/63/181257263.db2.gz OURIPEUATQQAFV-HWKANZROSA-N 0 0 308.786 4.315 50 30 DIEARN CCc1ccc(C(=O)C=CNc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000005586093 181260425 /nfs/dbraw/zinc/26/04/25/181260425.db2.gz JRDFWPDNGXBWFV-ZHACJKMWSA-N 0 0 310.353 4.274 50 30 DIEARN CC(N[C@H]1CCC[C@H]1Cc1ccco1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000005638431 181267169 /nfs/dbraw/zinc/26/71/69/181267169.db2.gz OUDJFFXQVMRUTG-FYXBGSJCSA-N 0 0 313.441 4.099 50 30 biogenic DIEARN C=CCSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1 ZINC000005658395 181268864 /nfs/dbraw/zinc/26/88/64/181268864.db2.gz AQGZEGMPOYJTFC-UHFFFAOYSA-N 0 0 323.421 4.221 50 30 DIEARN O=C(C=Cc1ccccc1)c1ccc(NC2=NCCCS2)cc1 ZINC000005693383 181273242 /nfs/dbraw/zinc/27/32/42/181273242.db2.gz OCMZYQNADQMXCV-KPKJPENVSA-N 0 0 322.433 4.297 50 30 aggregator DIEARN Cc1n[nH]c(=S)n1N=Cc1c(Cl)ccc(Cl)c1Cl ZINC000005730840 181277796 /nfs/dbraw/zinc/27/77/96/181277796.db2.gz RLJNZUGJKSSECY-LNKIKWGQSA-N 0 0 321.620 4.092 50 30 DIEARN N#C[C@@]1(c2ccccc2)CCc2c(sc3[nH]cnc(=S)c23)C1 ZINC000006061924 181310013 /nfs/dbraw/zinc/31/00/13/181310013.db2.gz CSDYJNWAEZOYTE-QGZVFWFLSA-N 0 0 323.446 4.304 50 30 DIEARN CC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2Cl)n1 ZINC000006262372 181323829 /nfs/dbraw/zinc/32/38/29/181323829.db2.gz INJVFDBOCKZJSS-UHFFFAOYSA-N 0 0 317.201 4.012 50 30 aggregator DIEARN Cc1cccc(C)c1NC(=S)N(CCC#N)Cc1ccccc1 ZINC000006491132 181345021 /nfs/dbraw/zinc/34/50/21/181345021.db2.gz ZOCCYPLGHJZPGJ-UHFFFAOYSA-N 0 0 323.465 4.416 50 30 DIEARN N#Cc1ccc(-c2csc(NC(=O)C3CCCCC3)n2)cc1 ZINC000006494896 181345576 /nfs/dbraw/zinc/34/55/76/181345576.db2.gz ZMFMYCHYJYBNQI-UHFFFAOYSA-N 0 0 311.410 4.201 50 30 DIEARN Cc1c(C(=O)c2ccc(F)cc2)c2ccccn2c1CCC#N ZINC000006550082 181353038 /nfs/dbraw/zinc/35/30/38/181353038.db2.gz QRJUIBFTKGZMLA-UHFFFAOYSA-N 0 0 306.340 4.074 50 30 DIEARN COc1ccc(NC2=CC(=O)CC3(CCCCC3)C2)cc1OC ZINC000006590243 181358720 /nfs/dbraw/zinc/35/87/20/181358720.db2.gz IRHFAXAKUDLLEV-UHFFFAOYSA-N 0 0 315.413 4.313 50 30 DIEARN Cc1cccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)c1 ZINC000006605699 181360213 /nfs/dbraw/zinc/36/02/13/181360213.db2.gz KQOQULJZPYAKAI-KPKJPENVSA-N 0 0 305.377 4.018 50 30 DIEARN O=C1c2ccccc2OC/C1=C\c1ccccc1C(F)(F)F ZINC000006652011 181365423 /nfs/dbraw/zinc/36/54/23/181365423.db2.gz DETGBLFFTMXMIB-FMIVXFBMSA-N 0 0 304.267 4.364 50 30 DIEARN CCc1ncsc1C(=O)Nc1cc(C(C)(C)C)sc1C#N ZINC000091208405 193018330 /nfs/dbraw/zinc/01/83/30/193018330.db2.gz IZFAZOCLKCINHJ-UHFFFAOYSA-N 0 0 319.455 4.188 50 30 DIEARN CC(C)(C#N)c1c(Br)cccc1Br ZINC000091305991 193037397 /nfs/dbraw/zinc/03/73/97/193037397.db2.gz MULCNFREZAHKDS-UHFFFAOYSA-N 0 0 302.997 4.013 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000257346000 203066669 /nfs/dbraw/zinc/06/66/69/203066669.db2.gz OGEYIYINQNEDRP-WQNFENHCSA-N 0 0 316.485 4.227 50 30 DIEARN C/C(=C\c1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)cc1 ZINC000007155851 181442543 /nfs/dbraw/zinc/44/25/43/181442543.db2.gz XLRSIXOVXAXPFN-ZRDIBKRKSA-N 0 0 314.768 4.397 50 30 DIEARN N#Cc1c(F)cccc1NCc1ccnc(OC2CCCC2)c1 ZINC000095949199 193454974 /nfs/dbraw/zinc/45/49/74/193454974.db2.gz IILQNAWOCIGJQN-UHFFFAOYSA-N 0 0 311.360 4.026 50 30 DIEARN Cc1nn(-c2ccccc2)c(C)c1C(=O)/C=C\c1ccccc1 ZINC000096133966 193548349 /nfs/dbraw/zinc/54/83/49/193548349.db2.gz CTJXQGJQHMWKNW-YPKPFQOOSA-N 0 0 302.377 4.385 50 30 DIEARN CN(C(=O)/C=C\c1cccc(-c2ccccc2)c1)C1(C#N)CCC1 ZINC000096298089 193611414 /nfs/dbraw/zinc/61/14/14/193611414.db2.gz QGCRZYOXCJOKPH-QXMHVHEDSA-N 0 0 316.404 4.271 50 30 DIEARN C=CCOc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 ZINC000008494529 181559519 /nfs/dbraw/zinc/55/95/19/181559519.db2.gz NSLQBFMDCZSINC-MRXNPFEDSA-N 0 0 309.409 4.003 50 30 DIEARN C=CCN1C(=O)C2=C(CCCC2)[C@H]1c1c(C)n(C)c2ccccc21 ZINC000009668894 181635060 /nfs/dbraw/zinc/63/50/60/181635060.db2.gz XMUPZFIVZHFTKN-FQEVSTJZSA-N 0 0 320.436 4.427 50 30 DIEARN N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1 ZINC000010214142 181660750 /nfs/dbraw/zinc/66/07/50/181660750.db2.gz GPJDJIHHMASOES-UHFFFAOYSA-N 0 0 312.372 4.155 50 30 DIEARN Cc1cc2c(cc1[N+](=O)[O-])-c1ncccc1/C2=N\c1ccccc1 ZINC000012446983 181764584 /nfs/dbraw/zinc/76/45/84/181764584.db2.gz SYOGJTORFDOBLQ-XUTLUUPISA-N 0 0 315.332 4.448 50 30 DIEARN COC(=O)c1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000013141398 181833321 /nfs/dbraw/zinc/83/33/21/181833321.db2.gz KZXWKTKVZUEFJX-QPJJXVBHSA-N 0 0 324.420 4.272 50 30 DIEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)o1 ZINC000013327757 181844275 /nfs/dbraw/zinc/84/42/75/181844275.db2.gz JHMQQEAXNSTTAC-UHFFFAOYSA-N 0 0 314.410 4.351 50 30 DIEARN O=C1N/C(=N/c2ccccc2)S/C1=C\c1c[nH]c2ccccc12 ZINC000013645561 181873389 /nfs/dbraw/zinc/87/33/89/181873389.db2.gz SIKRWMQLXWFFLY-YBEGLDIGSA-N 0 0 319.389 4.060 50 30 DIEARN O=C1c2cccc3cccc(c23)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000015723193 182013392 /nfs/dbraw/zinc/01/33/92/182013392.db2.gz UUZWCLXEPXTMGA-GZTJUZNOSA-N 0 0 301.301 4.485 50 30 DIEARN C/C(=N\OC(=O)c1ccc(C)cc1)c1ccc(-n2cccc2)cc1 ZINC000016292072 182039505 /nfs/dbraw/zinc/03/95/05/182039505.db2.gz GWCFMAUXZIVECP-LTGZKZEYSA-N 0 0 318.376 4.367 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C1 ZINC000016383512 182042827 /nfs/dbraw/zinc/04/28/27/182042827.db2.gz SBFDFQBQLRWPFZ-TXEJJXNPSA-N 0 0 315.804 4.349 50 30 DIEARN C[C@@H]1C[C@H](C)CN(c2oc(/C=C/c3ccccc3)nc2C#N)C1 ZINC000016383500 182043136 /nfs/dbraw/zinc/04/31/36/182043136.db2.gz IQOQVAJAPMZBIA-WNJITKBNSA-N 0 0 307.397 4.199 50 30 DIEARN Cc1ccc(/C=C2/S/C(=N/c3ccccc3)NC2=O)c(C)c1 ZINC000017264742 182080822 /nfs/dbraw/zinc/08/08/22/182080822.db2.gz SEPVKYPYJPSIHP-LFIBNONCSA-N 0 0 308.406 4.195 50 30 DIEARN CN(C)c1ccc(/C=N/c2ccc(Br)cc2)cc1 ZINC000018099518 182093335 /nfs/dbraw/zinc/09/33/35/182093335.db2.gz APXXWOXAUKWLDQ-GZTJUZNOSA-N 0 0 303.203 4.266 50 30 DIEARN C=CCNC(=O)C12C[C@@H]3C[C@H](C1)CC(c1ccc(C)cc1)(C3)C2 ZINC000018270769 182101169 /nfs/dbraw/zinc/10/11/69/182101169.db2.gz KXNOQNYULNXYCI-AGXSTUJCSA-N 0 0 309.453 4.135 50 30 DIEARN CCCc1cc(=O)oc2cc(OCc3ccccc3C#N)ccc12 ZINC000018536765 182101958 /nfs/dbraw/zinc/10/19/58/182101958.db2.gz QHDFDXOTBADURB-UHFFFAOYSA-N 0 0 319.360 4.196 50 30 DIEARN COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(N)n2)cc1 ZINC000019288071 182112922 /nfs/dbraw/zinc/11/29/22/182112922.db2.gz PLJRDKKBZIOFBM-UHFFFAOYSA-N 0 0 315.376 4.187 50 30 DIEARN CCCc1nc(N2CCCC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000019706543 182137618 /nfs/dbraw/zinc/13/76/18/182137618.db2.gz IJQXMOHDBBYXNE-UHFFFAOYSA-N 0 0 315.486 4.074 50 30 DIEARN Cc1noc2c1[C@@H](c1ccsc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000020734252 182245218 /nfs/dbraw/zinc/24/52/18/182245218.db2.gz MWCCEXMYWSFQSS-CQSZACIVSA-N 0 0 314.410 4.245 50 30 DIEARN Cc1ccsc1C(=O)[C@@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000020998616 182258752 /nfs/dbraw/zinc/25/87/52/182258752.db2.gz HELTVEZBHZAWBW-GOSISDBHSA-N 0 0 323.461 4.003 50 30 DIEARN CCN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021722455 182286906 /nfs/dbraw/zinc/28/69/06/182286906.db2.gz YRXRUXKVEMEWPI-IBGZPJMESA-N 0 0 308.381 4.280 50 30 DIEARN Cc1cc(C)c2c(-c3ccccc3)nc(S[C@@H](C)C#N)n2n1 ZINC000021722580 182287372 /nfs/dbraw/zinc/28/73/72/182287372.db2.gz MXQOMJMXFPAWRH-ZDUSSCGKSA-N 0 0 308.410 4.017 50 30 DIEARN O=C(/C=C/c1ccco1)Nc1cccc(C#Cc2cccs2)c1 ZINC000024927490 182395417 /nfs/dbraw/zinc/39/54/17/182395417.db2.gz BQJYJHZBAVZUEG-PKNBQFBNSA-N 0 0 319.385 4.393 50 30 DIEARN Cc1nc(NC(=O)c2cccc(C#N)c2)sc1-c1ccccc1 ZINC000029921421 182580663 /nfs/dbraw/zinc/58/06/63/182580663.db2.gz REZXGPIHIZCDCQ-UHFFFAOYSA-N 0 0 319.389 4.243 50 30 DIEARN C=CCc1ccc(OCc2nc3c(cccc3C)[nH]2)c(OC)c1 ZINC000033004136 182688162 /nfs/dbraw/zinc/68/81/62/182688162.db2.gz SCQBHXIDQGGIEG-UHFFFAOYSA-N 0 0 308.381 4.187 50 30 biogenic DIEARN O=C(/C=C\c1ccc2c(c1)OCCO2)c1ccc(Cl)s1 ZINC000033403967 182709548 /nfs/dbraw/zinc/70/95/48/182709548.db2.gz UBYNKNXDVOLRCS-IWQZZHSRSA-N 0 0 306.770 4.069 50 30 DIEARN C=C(C)C(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000034383399 182732442 /nfs/dbraw/zinc/73/24/42/182732442.db2.gz SFYAZQDOFPKNOH-UHFFFAOYSA-N 0 0 312.209 4.126 50 30 DIEARN N#Cc1ccccc1Oc1nc(-c2ccncc2)nc2ccccc21 ZINC000040040255 183029131 /nfs/dbraw/zinc/02/91/31/183029131.db2.gz OYEOIGPRLDSIBS-UHFFFAOYSA-N 0 0 324.343 4.356 50 30 DIEARN Cc1ccc(SCC(=O)NC2(C#N)CCCCCC2)cc1C ZINC000040050493 183029979 /nfs/dbraw/zinc/02/99/79/183029979.db2.gz QDFLSPCYUYSGEG-UHFFFAOYSA-N 0 0 316.470 4.128 50 30 DIEARN O=C1/C(=C\c2ccc3oc4ccccc4c3c2)N2CCC1CC2 ZINC000039215282 183014877 /nfs/dbraw/zinc/01/48/77/183014877.db2.gz SNTPKXGOFCEUNU-SFQUDFHCSA-N 0 0 303.361 4.222 50 30 DIEARN COc1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 ZINC000040139543 183039183 /nfs/dbraw/zinc/03/91/83/183039183.db2.gz BTFSWLKWFANEPV-JXMROGBWSA-N 0 0 322.389 4.110 50 30 DIEARN CC(C)Oc1ccc(/C=C/C(=O)c2ccc(OCC#N)cc2)cc1 ZINC000040139702 183039535 /nfs/dbraw/zinc/03/95/35/183039535.db2.gz CJTWHUUROAPCBW-LFYBBSHMSA-N 0 0 321.376 4.272 50 30 DIEARN CC(C)(C)c1ccc(-c2c(C#N)c(=O)[nH]c3c2CCCC3)cc1 ZINC000041536881 183199841 /nfs/dbraw/zinc/19/98/41/183199841.db2.gz XNTFMJODAWGWBY-UHFFFAOYSA-N 0 0 306.409 4.090 50 30 DIEARN C[C@@H](Nc1ncnc2c3ccccc3oc21)c1ccc(C#N)cc1 ZINC000042099812 183233019 /nfs/dbraw/zinc/23/30/19/183233019.db2.gz CQLXVSKQDFVDFX-GFCCVEGCSA-N 0 0 314.348 4.421 50 30 DIEARN CC(C)CCN(C(=O)Nc1ccc(Cl)c(C#N)c1)C1CC1 ZINC000043911427 183389369 /nfs/dbraw/zinc/38/93/69/183389369.db2.gz YJSIVLIUYRXNMC-UHFFFAOYSA-N 0 0 305.809 4.254 50 30 DIEARN Cc1c(F)cccc1/N=C/c1cc(Br)ccc1O ZINC000044835910 183440824 /nfs/dbraw/zinc/44/08/24/183440824.db2.gz IBCFCIGPQVFKMJ-CAOOACKPSA-N 0 0 308.150 4.353 50 30 DIEARN Cc1c(Cl)cccc1NC(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319087 183823273 /nfs/dbraw/zinc/82/32/73/183823273.db2.gz QIOQJVCMSBSQOF-UHFFFAOYSA-N 0 0 323.783 4.114 50 30 DIEARN Cc1cccc(CC/N=C/c2cc(Br)ccc2O)c1 ZINC000057411966 184037376 /nfs/dbraw/zinc/03/73/76/184037376.db2.gz YONMHROASKNMDR-WOJGMQOQSA-N 0 0 318.214 4.125 50 30 DIEARN Cc1ccccc1C/N=C/c1cc(Br)ccc1O ZINC000057411989 184037713 /nfs/dbraw/zinc/03/77/13/184037713.db2.gz FQLIHINTHGTKRT-LICLKQGHSA-N 0 0 304.187 4.082 50 30 DIEARN N#Cc1cccc(NC(=O)N2CCCC[C@H]2Cc2ccccc2)c1 ZINC000058162635 184082818 /nfs/dbraw/zinc/08/28/18/184082818.db2.gz HJZANNIHMQOTBA-IBGZPJMESA-N 0 0 319.408 4.187 50 30 DIEARN N#Cc1cccc(Oc2nc(-c3ccncc3)nc3ccccc32)c1 ZINC000058564132 184122994 /nfs/dbraw/zinc/12/29/94/184122994.db2.gz SFGRGEUVDJYASM-UHFFFAOYSA-N 0 0 324.343 4.356 50 30 DIEARN CCCCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000059637216 184140185 /nfs/dbraw/zinc/14/01/85/184140185.db2.gz XYQGDJRAQBDMLM-UHFFFAOYSA-N 0 0 316.445 4.222 50 30 DIEARN COc1ccc(Nc2c(C#N)cnc3c(F)cccc32)cc1OC ZINC000064438806 184296979 /nfs/dbraw/zinc/29/69/79/184296979.db2.gz DGJGKRBJHYITGF-UHFFFAOYSA-N 0 0 323.327 4.006 50 30 DIEARN CCOc1ccc2ncc(C#N)c(Nc3ccc(F)cc3)c2c1 ZINC000064438755 184297053 /nfs/dbraw/zinc/29/70/53/184297053.db2.gz KMWXQNBSDYAEAY-UHFFFAOYSA-N 0 0 307.328 4.388 50 30 DIEARN CCCCCCCCOc1cc(N)c(N)cc1Br ZINC000100202503 256561386 /nfs/dbraw/zinc/56/13/86/256561386.db2.gz QTVRLGZXZOEMSP-UHFFFAOYSA-N 0 0 315.255 4.353 50 30 DIEARN COc1cc(Br)cc(/C=N/c2cccc(C)c2)c1O ZINC000100296835 256562167 /nfs/dbraw/zinc/56/21/67/256562167.db2.gz UDLMJPYQRBKCKA-RQZCQDPDSA-N 0 0 320.186 4.222 50 30 DIEARN CCCCCCCCCCC[C@@H]1NC(=O)NC(C)=C1C(=O)OC ZINC000100723343 256564897 /nfs/dbraw/zinc/56/48/97/256564897.db2.gz LOWCQRAHLMXERX-HNNXBMFYSA-N 0 0 324.465 4.036 50 30 DIEARN O/N=C/c1c(SCc2ccc(Cl)cc2)nc2sccn12 ZINC000100923067 256566569 /nfs/dbraw/zinc/56/65/69/256566569.db2.gz IOEHOWOPQGDGHQ-VIZOYTHASA-N 0 0 323.830 4.150 50 30 DIEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2CO ZINC000254851121 256616994 /nfs/dbraw/zinc/61/69/94/256616994.db2.gz LUCIDJBINAIGTD-VFNZLGRZSA-N 0 0 302.458 4.127 50 30 DIEARN COC(=O)c1ccccc1N=CC[C@@H](C)CCCC(C)(C)O ZINC000255964241 257274915 /nfs/dbraw/zinc/27/49/15/257274915.db2.gz BFBPISPWJZMWJN-AWEZNQCLSA-N 0 0 305.418 4.143 50 30 DIEARN N#C[C@@H](C(=O)c1ccccc1CCC(F)(F)F)c1ccccn1 ZINC000340187843 257236595 /nfs/dbraw/zinc/23/65/95/257236595.db2.gz WTXSABBSLFBLLE-CQSZACIVSA-N 0 0 318.298 4.067 50 30 DIEARN CCn1cc(-c2ccccc2C(=O)N(C(C)C)C(C)C)cc1C#N ZINC000426707396 257243338 /nfs/dbraw/zinc/24/33/38/257243338.db2.gz JSPHBXJMIKCSOW-UHFFFAOYSA-N 0 0 323.440 4.306 50 30 DIEARN C=CCCC(=O)N1CCC[C@H](C(=O)c2cccc3ccccc32)C1 ZINC000011843670 257263361 /nfs/dbraw/zinc/26/33/61/257263361.db2.gz GZFYNUHNFXVIRD-KRWDZBQOSA-N 0 0 321.420 4.227 50 30 DIEARN C=CCNC(=O)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 ZINC000012902794 257263831 /nfs/dbraw/zinc/26/38/31/257263831.db2.gz KTLMXNRXDBDQLH-UHFFFAOYSA-N 0 0 322.339 4.064 50 30 DIEARN O=C1c2ccc(Br)cc2CCC/C1=C\c1cocn1 ZINC000328593183 257265222 /nfs/dbraw/zinc/26/52/22/257265222.db2.gz SBZBXZQYYJWNGO-YRNVUSSQSA-N 0 0 318.170 4.040 50 30 DIEARN O=C(Nc1nccn1Cc1ccccc1)c1sccc1Cl ZINC000328591380 257265707 /nfs/dbraw/zinc/26/57/07/257265707.db2.gz WAPHHEZIZFUMCT-UHFFFAOYSA-N 0 0 317.801 4.283 50 30 DIEARN O=C(Nc1ccsc1Cl)N1CCOC[C@@H]1c1ccccc1 ZINC000328587640 257266023 /nfs/dbraw/zinc/26/60/23/257266023.db2.gz DRXKTOMEOVHCKZ-CYBMUJFWSA-N 0 0 322.817 4.021 50 30 DIEARN O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2c1ccccc1 ZINC000000492704 134438783 /nfs/dbraw/zinc/43/87/83/134438783.db2.gz OSBAJDNOTYNOIB-KRWDZBQOSA-N 0 0 317.388 4.214 50 30 DIEARN N#CCCn1c2ccccc2nc1SCc1ccc(C#N)cc1 ZINC000006657524 262535440 /nfs/dbraw/zinc/53/54/40/262535440.db2.gz VREHAWJYADAAFB-UHFFFAOYSA-N 0 0 318.405 4.114 50 30 DIEARN CCc1ccc(Nc2nnc(SCCCC#N)s2)cc1 ZINC000006559137 331496852 /nfs/dbraw/zinc/49/68/52/331496852.db2.gz BDUWIAOQASLCRF-UHFFFAOYSA-N 0 0 304.444 4.240 50 30 DIEARN C/C(=N\OCO/N=C(/C)c1ccccc1F)c1ccccc1F ZINC000012378742 331529465 /nfs/dbraw/zinc/52/94/65/331529465.db2.gz PULFAVADXUSMGH-AYRZQKSOSA-N 0 0 318.323 4.104 50 30 DIEARN N#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccccc2)C1 ZINC000071762185 331922949 /nfs/dbraw/zinc/92/29/49/331922949.db2.gz IESVDQJREGDEGN-SFHVURJKSA-N 0 0 318.420 4.043 50 30 DIEARN C#CCOC(=O)c1ccc(CSc2ccc(Cl)cc2)o1 ZINC000003169964 518294624 /nfs/dbraw/zinc/29/46/24/518294624.db2.gz NJYDPAJBKAFEOS-UHFFFAOYSA-N 0 0 306.770 4.015 50 30 DIEARN C=C(C)c1nc(C#N)c(N=NCc2cccc(OCCCC)c2)o1 ZINC000027562330 518649812 /nfs/dbraw/zinc/64/98/12/518649812.db2.gz XBDFJPFHKQFHQE-UDWIEESQSA-N 0 0 324.384 4.204 50 30 DIEARN C=C1C[C@H](C)O[C@H](C(C)(C)COC(=O)NC2CCCCC2)C1 ZINC000000171895 518667050 /nfs/dbraw/zinc/66/70/50/518667050.db2.gz QYNUYPFPYLPAJT-HOCLYGCPSA-N 0 0 309.450 4.195 50 30 DIEARN C=CCCC(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 ZINC000014947776 518692276 /nfs/dbraw/zinc/69/22/76/518692276.db2.gz ZOANHSMOIIIYEZ-HNNXBMFYSA-N 0 0 307.384 4.102 50 30 DIEARN C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccn1 ZINC000006698402 519240683 /nfs/dbraw/zinc/24/06/83/519240683.db2.gz UGHPYNXFRDMGNZ-UHFFFAOYSA-N 0 0 322.437 4.127 50 30 DIEARN C=CCn1c(SCc2ccccc2C)nnc1-c1cccnc1 ZINC000006726597 519244881 /nfs/dbraw/zinc/24/48/81/519244881.db2.gz WDRBPQANDXJMJX-UHFFFAOYSA-N 0 0 322.437 4.127 50 30 DIEARN CC(C)(O)C#Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 ZINC000055576406 519328965 /nfs/dbraw/zinc/32/89/65/519328965.db2.gz JKCGEGAMVLAGGR-UHFFFAOYSA-N 0 0 310.784 4.006 50 30 DIEARN CCCCCC(=O)[C@H](C#N)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000058313185 519940608 /nfs/dbraw/zinc/94/06/08/519940608.db2.gz AGWDCCDPQZIKTM-HNNXBMFYSA-N 0 0 323.421 4.438 50 30 DIEARN CCCCCCCCCNC(=O)c1cc2ccccc2oc1=O ZINC000002773159 520027861 /nfs/dbraw/zinc/02/78/61/520027861.db2.gz IJLPUKPUKYAPRL-UHFFFAOYSA-N 0 0 315.413 4.273 50 30 DIEARN CCCCCCCCNC(=O)Nc1ccc2c(c1)nc(C)n2C ZINC000008409918 520033117 /nfs/dbraw/zinc/03/31/17/520033117.db2.gz FFBCBSNDWIERAD-UHFFFAOYSA-N 0 0 316.449 4.364 50 30 DIEARN CCN(CC)/C(=C/C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000003995862 520436896 /nfs/dbraw/zinc/43/68/96/520436896.db2.gz OYGWHLNSQUYWRY-NBVRZTHBSA-N 0 0 324.380 4.160 50 30 DIEARN COc1cc(C(=O)/C=C/c2ccsc2)ccc1OC(F)F ZINC000032639081 522049391 /nfs/dbraw/zinc/04/93/91/522049391.db2.gz ASOGHBGBKCRLFP-DUXPYHPUSA-N 0 0 310.321 4.254 50 30 DIEARN CCn1nccc1/C(C)=N\N=C(c1ccccc1)c1ccccc1 ZINC000017053912 523703583 /nfs/dbraw/zinc/70/35/83/523703583.db2.gz SCSJHSHYCBBEKQ-JWGURIENSA-N 0 0 316.408 4.165 50 30 DIEARN C[C@H](C#N)CSc1ccccc1NC(=O)C[C@@H]1C=CCC1 ZINC000065453468 525921979 /nfs/dbraw/zinc/92/19/79/525921979.db2.gz WSNDPQHUGGIPIZ-ZIAGYGMSSA-N 0 0 300.427 4.233 50 30 DIEARN N#CCOC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000035605628 526472907 /nfs/dbraw/zinc/47/29/07/526472907.db2.gz XBLSFIXRXPWQCA-UHFFFAOYSA-N 0 0 305.255 4.053 50 30 DIEARN N#C[C@H](C(=O)CCc1cccc(Cl)c1Cl)c1ccccn1 ZINC000049458270 526504446 /nfs/dbraw/zinc/50/44/46/526504446.db2.gz JTMQPVBWSPREJV-LBPRGKRZSA-N 0 0 319.191 4.197 50 30 DIEARN O=C1c2cccc(O)c2C/C1=C/c1csc(Br)c1 ZINC000032789531 527126096 /nfs/dbraw/zinc/12/60/96/527126096.db2.gz USFUKFNZNXLHIJ-WTKPLQERSA-N 0 0 321.195 4.039 50 30 DIEARN O=C1c2ccccc2OC/C1=C/c1cccc(C(F)(F)F)c1 ZINC000033786306 527134778 /nfs/dbraw/zinc/13/47/78/527134778.db2.gz STNPTFGXMDQWEW-WQLSENKSSA-N 0 0 304.267 4.364 50 30 DIEARN O=C(/C=C\c1ccc(Br)cc1)c1cccc(O)c1 ZINC000034897649 527655083 /nfs/dbraw/zinc/65/50/83/527655083.db2.gz IIRXFNIZXUTCQA-TWGQIWQCSA-N 0 0 303.155 4.051 50 30 DIEARN CCc1cccc(/N=C/c2cc(Br)ccc2O)c1 ZINC000100037596 563545191 /nfs/dbraw/zinc/54/51/91/563545191.db2.gz GJOBWBLIUFJOGH-LICLKQGHSA-N 0 0 304.187 4.468 50 30 DIEARN O=C(/C=C\c1ccccc1F)c1ccc(Br)cc1 ZINC000103319622 563667442 /nfs/dbraw/zinc/66/74/42/563667442.db2.gz RGACCFACBMBHKK-YFHOEESVSA-N 0 0 305.146 4.484 50 30 DIEARN N=C(NN=Cc1ccc(Cl)cc1)SCc1ccccc1 ZINC000002122632 563914893 /nfs/dbraw/zinc/91/48/93/563914893.db2.gz SAPAPXOKISSUSU-UHFFFAOYSA-N 0 0 303.818 4.132 50 30 DIEARN Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2)cc1Br ZINC000252462826 563915353 /nfs/dbraw/zinc/91/53/53/563915353.db2.gz WQGSORHECHPUCQ-UHFFFAOYSA-N 0 0 319.158 4.416 50 30 DIEARN Cc1csc(N=NC(C)c2ccc(Br)cc2)n1 ZINC000012200755 563364846 /nfs/dbraw/zinc/36/48/46/563364846.db2.gz MWHAWQTUJOGWEW-OQLLNIDSSA-N 0 0 310.220 4.050 50 30 DIEARN CCN(CC)c1ccc(/C=N/c2ccc(Cl)cn2)c(O)c1 ZINC000000100801 563216805 /nfs/dbraw/zinc/21/68/05/563216805.db2.gz CAZMZLRNCMKKMW-VCHYOVAHSA-N 0 0 303.793 4.037 50 30 DIEARN Fc1cccc(Cl)c1/C=N/c1cccc(-c2ncon2)c1 ZINC000000107147 563218191 /nfs/dbraw/zinc/21/81/91/563218191.db2.gz NPRYVVUKWCLRCZ-QGMBQPNBSA-N 0 0 301.708 4.280 50 30 DIEARN O=C1C=C(NCc2ccco2)C[C@H](c2ccc(Cl)cc2)C1 ZINC000000112988 563219473 /nfs/dbraw/zinc/21/94/73/563219473.db2.gz PDOWYENUHHYGFS-ZDUSSCGKSA-N 0 0 301.773 4.053 50 30 DIEARN O=C(/C=C/OC(=O)c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000000174209 563228022 /nfs/dbraw/zinc/22/80/22/563228022.db2.gz BHXOHCMMUCELHR-CMDGGOBGSA-N 0 0 304.704 4.033 50 30 DIEARN CC(C)(C#N)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000000254627 563234240 /nfs/dbraw/zinc/23/42/40/563234240.db2.gz DPACQQAHTRTYBY-MRXNPFEDSA-N 0 0 324.336 4.043 50 30 DIEARN O=[N+]([O-])c1ccc(F)c(/N=C/c2c(O)ccc3ccccc32)c1 ZINC000000273831 563235307 /nfs/dbraw/zinc/23/53/07/563235307.db2.gz TWLOMCJDXNBXHZ-VXLYETTFSA-N 0 0 310.284 4.343 50 30 DIEARN CCOC(=O)c1ccc(/N=C/c2c(C)[nH]c3ccccc32)cc1 ZINC000000282398 563235981 /nfs/dbraw/zinc/23/59/81/563235981.db2.gz TUSQOWPVBYKRHM-UDWIEESQSA-N 0 0 306.365 4.404 50 30 DIEARN COc1ccc(/C=N/c2ccccc2F)cc1Br ZINC000000351149 563243030 /nfs/dbraw/zinc/24/30/30/563243030.db2.gz OCGMOTATKNRDID-RQZCQDPDSA-N 0 0 308.150 4.347 50 30 DIEARN O=C(C=CNc1ccc(F)cc1)c1ccc(Br)cc1 ZINC000000451575 563256860 /nfs/dbraw/zinc/25/68/60/563256860.db2.gz DKPWCCDDKFLKEC-MDZDMXLPSA-N 0 0 320.161 4.397 50 30 DIEARN Cc1ccc(C(=O)C=CNc2ccc(Br)cc2)o1 ZINC000000467702 563259461 /nfs/dbraw/zinc/25/94/61/563259461.db2.gz YIUFRGPAXAMWES-CMDGGOBGSA-N 0 0 306.159 4.159 50 30 DIEARN O=C1CCCC2=Nc3nc4ccccc4n3[C@H](c3ccccc3)C12 ZINC000000536874 563265428 /nfs/dbraw/zinc/26/54/28/563265428.db2.gz JEOHNQZNTWELTO-LJQANCHMSA-N 0 0 315.376 4.058 50 30 DIEARN S=C(N/N=C/c1ccc(Cl)cc1)Nc1cccc(Cl)c1 ZINC000000731256 563271158 /nfs/dbraw/zinc/27/11/58/563271158.db2.gz DBQYHTAAAPOVTN-RQZCQDPDSA-N 0 0 324.236 4.314 50 30 DIEARN Cc1ccc(N2CCN(/N=C/c3ccc(C(C)C)cc3)CC2)cc1 ZINC000001743565 563294729 /nfs/dbraw/zinc/29/47/29/563294729.db2.gz OSGGFVLPUQHMEH-CJLVFECKSA-N 0 0 321.468 4.275 50 30 DIEARN O=C1c2ccccc2C(=O)C1=CNc1ccc(C(F)(F)F)cc1 ZINC000002380773 563302965 /nfs/dbraw/zinc/30/29/65/563302965.db2.gz PKLIXQUAZDTBFF-UHFFFAOYSA-N 0 0 317.266 4.080 50 30 DIEARN C#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N ZINC000002495212 563304376 /nfs/dbraw/zinc/30/43/76/563304376.db2.gz XDAFUBHJZCUZNA-UHFFFAOYSA-N 0 0 318.323 4.364 50 30 DIEARN C=C(Cl)COc1ccc2c3ccccc3c(=O)oc2c1C ZINC000002553247 563309198 /nfs/dbraw/zinc/30/91/98/563309198.db2.gz FNMXJBWHAPTOPR-UHFFFAOYSA-N 0 0 300.741 4.386 50 30 DIEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000002848684 563314848 /nfs/dbraw/zinc/31/48/48/563314848.db2.gz UADWSVMRRRQKPR-LZYBPNLTSA-N 0 0 319.704 4.215 50 30 DIEARN O=[N+]([O-])c1ccc(F)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000002891340 563317589 /nfs/dbraw/zinc/31/75/89/563317589.db2.gz AFZSWYMIVXTTGR-FRKPEAEDSA-N 0 0 323.667 4.046 50 30 DIEARN CO/N=C/c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1 ZINC000003028558 563320902 /nfs/dbraw/zinc/32/09/02/563320902.db2.gz JVXSKVXQSUHQAO-MHWRWJLKSA-N 0 0 302.355 4.035 50 30 DIEARN C[C@@H](C(=O)[C@H](C#N)c1ccccn1)c1c(Cl)cccc1Cl ZINC000071892395 563320937 /nfs/dbraw/zinc/32/09/37/563320937.db2.gz WMKQLFZFCXZRIP-GHMZBOCLSA-N 0 0 319.191 4.368 50 30 DIEARN Cc1cccc(NC(=S)N/N=C/c2cccc3ccccc23)c1 ZINC000004231444 563326830 /nfs/dbraw/zinc/32/68/30/563326830.db2.gz XTCQDDNKKYMDIA-DEDYPNTBSA-N 0 0 319.433 4.469 50 30 DIEARN COc1ccccc1/C=C/C(=O)c1cccc(Br)c1 ZINC000007717879 563341237 /nfs/dbraw/zinc/34/12/37/563341237.db2.gz GOAXJQWCGFTDCT-MDZDMXLPSA-N 0 0 317.182 4.354 50 30 DIEARN C[C@@H]1CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32 ZINC000012406288 563369202 /nfs/dbraw/zinc/36/92/02/563369202.db2.gz HMIGLVWECWRVJU-SCGHJSMSSA-N 0 0 320.392 4.145 50 30 DIEARN Clc1ccc(CN=Nc2nnc(Cl)c3ccccc32)cc1 ZINC000013476071 563381835 /nfs/dbraw/zinc/38/18/35/563381835.db2.gz VEKHXAVAXLIZJO-GIJQJNRQSA-N 0 0 317.179 4.383 50 30 DIEARN COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1OC)C2=O ZINC000013471080 563381993 /nfs/dbraw/zinc/38/19/93/563381993.db2.gz QNWDCJDPNUAPFW-UNKWGXRISA-N 0 0 320.388 4.473 50 30 aggregator DIEARN COc1ccc(CNC(=S)Nc2cc(C)cc(C)c2)cc1 ZINC000013468676 563382181 /nfs/dbraw/zinc/38/21/81/563382181.db2.gz SUPPINQSZDZTRY-UHFFFAOYSA-N 0 0 300.427 4.210 50 30 DIEARN COc1cccc(CNC(=S)Nc2cc(C)ccc2C)c1 ZINC000013497378 563382753 /nfs/dbraw/zinc/38/27/53/563382753.db2.gz RYHZKWCQBHUIDC-UHFFFAOYSA-N 0 0 300.427 4.210 50 30 DIEARN COc1ccc(NC(=S)NCCC2=CCCCC2)cc1OC ZINC000013496786 563382831 /nfs/dbraw/zinc/38/28/31/563382831.db2.gz DMNQQILQQNCRIK-UHFFFAOYSA-N 0 0 320.458 4.292 50 30 DIEARN CC1CCN(CN2C/C(=N\c3ccccc3)c3ccccc32)CC1 ZINC000013785414 563389457 /nfs/dbraw/zinc/38/94/57/563389457.db2.gz XCQBKORSFOZRLX-LSDHQDQOSA-N 0 0 319.452 4.317 50 30 DIEARN COc1ccc([C@@H]2CC(=O)C=C(NC3CCCCCC3)C2)cc1 ZINC000013897266 563391587 /nfs/dbraw/zinc/39/15/87/563391587.db2.gz WEUWWJMFGXKNDM-INIZCTEOSA-N 0 0 313.441 4.338 50 30 DIEARN COc1ccccc1[C@@H](C)N(C)Cc1cn2ccccc2c1C#N ZINC000032825421 563399555 /nfs/dbraw/zinc/39/95/55/563399555.db2.gz JSVZWSXAQDMTGJ-OAHLLOKOSA-N 0 0 319.408 4.013 50 30 DIEARN CC1=CC(C)(C)N2C(=O)C(=NNc3ccccc3)c3cccc1c32 ZINC000014729777 563402885 /nfs/dbraw/zinc/40/28/85/563402885.db2.gz XRIVVLIKZYHFQX-OQKWZONESA-N 0 0 317.392 4.045 50 30 DIEARN CC(C)c1ccc([C@H](C)Nc2ncc([N+](=O)[O-])cc2C#N)cc1 ZINC000032860106 563402918 /nfs/dbraw/zinc/40/29/18/563402918.db2.gz HGYQHIULOWEMRG-LBPRGKRZSA-N 0 0 310.357 4.158 50 30 DIEARN C/C(=N\OC(=O)c1ccccc1F)c1ccc(-n2cccc2)cc1 ZINC000016137265 563411660 /nfs/dbraw/zinc/41/16/60/563411660.db2.gz WILDLQXKHLAVBM-KGENOOAVSA-N 0 0 322.339 4.197 50 30 DIEARN Cc1ccccc1-c1noc([C@@H](C)Oc2cccc(C#N)c2)n1 ZINC000072283247 563433476 /nfs/dbraw/zinc/43/34/76/563433476.db2.gz DEXQRKQQQKWJKF-CYBMUJFWSA-N 0 0 305.337 4.057 50 30 DIEARN CCN(CC)c1ccc(/C=N/c2ccc(Cl)cc2O)c(O)c1 ZINC000004991934 563450429 /nfs/dbraw/zinc/45/04/29/563450429.db2.gz AXARKCJXIAFUJH-YBFXNURJSA-N 0 0 318.804 4.348 50 30 DIEARN Cc1sc(NC(=O)CCCc2cccs2)c(C#N)c1C ZINC000032986029 563458977 /nfs/dbraw/zinc/45/89/77/563458977.db2.gz CCEMNCJLUUHDFB-UHFFFAOYSA-N 0 0 304.440 4.260 50 30 DIEARN Cc1ccc(-c2csc(NC(=O)CN3CCCCC3)n2)cc1 ZINC000049563511 563467673 /nfs/dbraw/zinc/46/76/73/563467673.db2.gz VTNDWSITFLJNHP-UHFFFAOYSA-N 0 0 315.442 4.192 50 30 DIEARN CCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 ZINC000059202398 563479185 /nfs/dbraw/zinc/47/91/85/563479185.db2.gz AWYRSFOUNCQZNV-UHFFFAOYSA-N 0 0 302.414 4.329 50 30 DIEARN CCCCCCCCCC1N=NC(=S)N1C[C@@H]1CCCO1 ZINC000097941811 563481059 /nfs/dbraw/zinc/48/10/59/563481059.db2.gz BMISGESGQQCUQE-AWEZNQCLSA-N 0 0 311.495 4.039 50 30 DIEARN COc1ccc(OC)c(C(=O)/C=C\c2c(F)cccc2Cl)c1 ZINC000097993104 563512505 /nfs/dbraw/zinc/51/25/05/563512505.db2.gz RMNTVESZGDBHLH-FPLPWBNLSA-N 0 0 320.747 4.392 50 30 DIEARN Cc1ccc(C(=O)CSc2nc3c(cc2C#N)CCCC3)cc1 ZINC000000058761 563515586 /nfs/dbraw/zinc/51/55/86/563515586.db2.gz CKCIUGHWMFNIKF-UHFFFAOYSA-N 0 0 322.433 4.116 50 30 DIEARN CCc1ccc(O)c(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000000059964 563516093 /nfs/dbraw/zinc/51/60/93/563516093.db2.gz QMCRWTZRWVIBBC-RQZCQDPDSA-N 0 0 304.733 4.267 50 30 DIEARN C=CCN1C(=O)S/C(=C\c2cccn2-c2ccccc2C)C1=O ZINC000033286804 563518729 /nfs/dbraw/zinc/51/87/29/563518729.db2.gz CUKCAGQUXVISSW-VBKFSLOCSA-N 0 0 324.405 4.008 50 30 DIEARN O=C1/C(=C/c2ccccc2O)CCC/C1=C\c1ccccc1O ZINC000026771094 563519704 /nfs/dbraw/zinc/51/97/04/563519704.db2.gz IBVVKRLVWKNNPK-UNZYHPAISA-N 0 0 306.361 4.318 50 30 DIEARN CCCCCCCNC(=O)C(=O)Nc1ccc(CCCC)cc1 ZINC000098000492 563543916 /nfs/dbraw/zinc/54/39/16/563543916.db2.gz YRFMLAJXRDWJFH-UHFFFAOYSA-N 0 0 318.461 4.054 50 30 DIEARN CC1=Nc2ccccc2N=C2C[C@@H](c3ccccc3O)CC(=O)C21 ZINC000100129800 563546632 /nfs/dbraw/zinc/54/66/32/563546632.db2.gz AIRFHJXARTWXPY-CYBMUJFWSA-N 0 0 318.376 4.311 50 30 DIEARN CCCCCCCCCCC[C@H]1NC(=O)NC(C)=C1C(=O)OC ZINC000100723346 563553289 /nfs/dbraw/zinc/55/32/89/563553289.db2.gz LOWCQRAHLMXERX-OAHLLOKOSA-N 0 0 324.465 4.036 50 30 DIEARN O=C(Nc1nccs1)c1ccccc1/N=C/c1ccccc1 ZINC000101960543 563558671 /nfs/dbraw/zinc/55/86/71/563558671.db2.gz HTSNQNUYEJFXKJ-XDHOZWIPSA-N 0 0 307.378 4.146 50 30 DIEARN N#CC(=NNc1cccc(Cl)c1)C(=O)c1ccccc1Cl ZINC000103743941 563561107 /nfs/dbraw/zinc/56/11/07/563561107.db2.gz IHRKPSAIDHKTSU-XSFVSMFZSA-N 0 0 318.163 4.168 50 30 DIEARN COc1ccc([C@H]2CC(=O)C3C=Nc4ccccc4N=C3C2)cc1 ZINC000100128186 563565044 /nfs/dbraw/zinc/56/50/44/563565044.db2.gz MCUIWPVWSHJFMI-CQSZACIVSA-N 0 0 318.376 4.224 50 30 DIEARN C=CCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C ZINC000100147812 563565796 /nfs/dbraw/zinc/56/57/96/563565796.db2.gz JBWXUBILWQQJDW-NBVRZTHBSA-N 0 0 318.376 4.058 50 30 DIEARN Cc1ccccc1[C@@H]1S/C(=N\c2ccccc2Cl)NC1=O ZINC000011690322 563576771 /nfs/dbraw/zinc/57/67/71/563576771.db2.gz CDEGNMWONZNPKH-AWEZNQCLSA-N 0 0 316.813 4.240 50 30 DIEARN Oc1ccccc1/C=N/c1ccc2c(c1)ncn2-c1ccccc1 ZINC000000255258 563582308 /nfs/dbraw/zinc/58/23/08/563582308.db2.gz CEAQZOYTWCXLLI-FYJGNVAPSA-N 0 0 313.360 4.482 50 30 DIEARN N#Cc1ccc(Cn2c3ccccc3nc2-c2cncs2)cc1 ZINC000000356552 563590246 /nfs/dbraw/zinc/59/02/46/563590246.db2.gz VVOAQFQYKBPNLQ-UHFFFAOYSA-N 0 0 316.389 4.080 50 30 DIEARN COc1ccc(C(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000100338370 563592177 /nfs/dbraw/zinc/59/21/77/563592177.db2.gz HZKIPDQSEBVKMM-UYRXBGFRSA-N 0 0 307.393 4.189 50 30 DIEARN CC1(C)CC(N=Nc2nc(-c3ccccc3)cs2)C[C@H](O)C1 ZINC000033527327 563592950 /nfs/dbraw/zinc/59/29/50/563592950.db2.gz ZWOWZIFRHAYHBL-ITRAFESCSA-N 0 0 315.442 4.149 50 30 DIEARN CCOc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2 ZINC000012967949 563596234 /nfs/dbraw/zinc/59/62/34/563596234.db2.gz YSAKOMFNVAJIEP-UHFFFAOYSA-N 0 0 316.360 4.378 50 30 DIEARN CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000005111638 563597635 /nfs/dbraw/zinc/59/76/35/563597635.db2.gz HPHOLVZMBJQGFC-GJZGRUSLSA-N 0 0 322.408 4.478 50 30 DIEARN CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000005111629 563597708 /nfs/dbraw/zinc/59/77/08/563597708.db2.gz HPHOLVZMBJQGFC-HUUCEWRRSA-N 0 0 322.408 4.478 50 30 DIEARN CC(Nc1ccc2c(C)cc(=O)oc2c1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100750775 563599925 /nfs/dbraw/zinc/59/99/25/563599925.db2.gz YASKTEISDAHBCW-LLQVOFOBSA-N 0 0 323.392 4.032 50 30 biogenic DIEARN C=CCn1c(=S)[nH]nc1COc1cc(Cl)ccc1Cl ZINC000002536739 563601457 /nfs/dbraw/zinc/60/14/57/563601457.db2.gz BKLVRUVFWKOIOC-UHFFFAOYSA-N 0 0 316.213 4.012 50 30 DIEARN N#Cc1ccccc1CSc1cc(-c2ccccc2)ncn1 ZINC000012016972 563603447 /nfs/dbraw/zinc/60/34/47/563603447.db2.gz FTIGQDYHPYZTPR-UHFFFAOYSA-N 0 0 303.390 4.308 50 30 DIEARN C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C ZINC000245229903 563604552 /nfs/dbraw/zinc/60/45/52/563604552.db2.gz IERFAZQCIAZODG-SLHNCBLASA-N 0 0 306.490 4.475 50 30 DIEARN COc1ccc(-c2cc(-c3ccc(C)cc3)c(N)c(C#N)n2)cc1 ZINC000226757571 563605510 /nfs/dbraw/zinc/60/55/10/563605510.db2.gz BQCWVNJGOKHFCK-UHFFFAOYSA-N 0 0 315.376 4.187 50 30 DIEARN O=C(ON=C1c2ccccc2-c2ccccc21)c1cccc(F)c1 ZINC000000276726 563607019 /nfs/dbraw/zinc/60/70/19/563607019.db2.gz FMVMKHJYRDVWAF-UHFFFAOYSA-N 0 0 317.319 4.416 50 30 DIEARN Cc1ccc(C)c(C2=C[C@H](c3ccccc3)[C@@H](C#N)C(=S)N2)c1 ZINC000001031895 563619464 /nfs/dbraw/zinc/61/94/64/563619464.db2.gz NXOYKMKWNRDJKO-QZTJIDSGSA-N 0 0 318.445 4.499 50 30 DIEARN C/C(=N/Oc1cc(C)nc(Cc2ccccc2)n1)c1ccccc1 ZINC000005613374 563624721 /nfs/dbraw/zinc/62/47/21/563624721.db2.gz ABZZTFHSGNRWEH-KQWNVCNZSA-N 0 0 317.392 4.179 50 30 DIEARN Cc1ccc(-n2c(-c3ccccc3)cnc2SCC#N)cc1 ZINC000006977474 563624880 /nfs/dbraw/zinc/62/48/80/563624880.db2.gz WFTODSQZWOCTQS-UHFFFAOYSA-N 0 0 305.406 4.463 50 30 DIEARN C=CCN(C(=O)c1ccncc1)c1nc(-c2ccccc2)cs1 ZINC000014723845 563635854 /nfs/dbraw/zinc/63/58/54/563635854.db2.gz NPHJLYWAIJUBRC-UHFFFAOYSA-N 0 0 321.405 4.038 50 30 DIEARN Cc1ccc(S(=O)(=O)OCC23CCCCC2CCCC3)cc1 ZINC000003106360 563635884 /nfs/dbraw/zinc/63/58/84/563635884.db2.gz OTMBOXYCJMIDEL-UHFFFAOYSA-N 0 0 322.470 4.451 50 30 DIEARN C=CCCC(=O)N1CCS[C@@H](c2ccccc2Cl)CC1 ZINC000206992024 563642268 /nfs/dbraw/zinc/64/22/68/563642268.db2.gz OMSPMYPYOBDZDD-OAHLLOKOSA-N 0 0 309.862 4.313 50 30 DIEARN CC(Nc1cc([N+](=O)[O-])ccc1C)=C1C(=O)c2ccccc2C1=O ZINC000100855218 563645761 /nfs/dbraw/zinc/64/57/61/563645761.db2.gz VRMIGCAJVUQQEP-YBFXNURJSA-N 0 0 322.320 4.161 50 30 DIEARN O/N=C/c1c(SCc2cccc(Cl)c2)nc2sccn12 ZINC000100913711 563646415 /nfs/dbraw/zinc/64/64/15/563646415.db2.gz CVYKMOAWMRJRJB-VIZOYTHASA-N 0 0 323.830 4.150 50 30 DIEARN FC(F)(F)c1ccccc1NC(=S)N1CCCCCC1 ZINC000013827804 563663469 /nfs/dbraw/zinc/66/34/69/563663469.db2.gz FHZWEVYTGBSLHE-UHFFFAOYSA-N 0 0 302.365 4.499 50 30 DIEARN COc1ccccc1N[C@H](C#N)c1ccc(Br)cc1 ZINC000000529983 563665199 /nfs/dbraw/zinc/66/51/99/563665199.db2.gz VZYAWASNQCVMJA-CQSZACIVSA-N 0 0 317.186 4.134 50 30 DIEARN CCCCCCCC[P@@](=O)(CC(=O)OC)c1ccccc1 ZINC000103259532 563666744 /nfs/dbraw/zinc/66/67/44/563666744.db2.gz VYOXHJXYHQFSKK-OAQYLSRUSA-N 0 0 310.374 4.209 50 30 DIEARN CCO[P@@](=O)(C#Cc1ccccc1)[C@H](O)c1ccc(F)cc1 ZINC000000548002 563669313 /nfs/dbraw/zinc/66/93/13/563669313.db2.gz NUPBQEKAMMSXQM-JTSKRJEESA-N 0 0 318.284 4.140 50 30 DIEARN O=C1c2ccccc2S/C1=C\c1coc2ccccc2c1=O ZINC000000555841 563670553 /nfs/dbraw/zinc/67/05/53/563670553.db2.gz YUHDXERREPZSOC-SXGWCWSVSA-N 0 0 306.342 4.123 50 30 DIEARN CCc1ccc(C(=O)C=CNc2ccc(OC)cc2OC)cc1 ZINC000103847806 563670841 /nfs/dbraw/zinc/67/08/41/563670841.db2.gz WEMPGLDTWCHPMX-QXMHVHEDSA-N 0 0 311.381 4.075 50 30 DIEARN COc1ccc(OC)c(NC=CC(=O)c2ccc(C)c(C)c2)c1 ZINC000044843897 563685753 /nfs/dbraw/zinc/68/57/53/563685753.db2.gz BWMXIAUKHDYPKZ-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN CCCN(Cc1ccc(C#N)cc1)C(=O)CCc1ccccc1F ZINC000045404004 563689054 /nfs/dbraw/zinc/68/90/54/563689054.db2.gz JQCRALZEZKBESA-UHFFFAOYSA-N 0 0 324.399 4.069 50 30 DIEARN CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=N/O)c1 ZINC000606422263 563743462 /nfs/dbraw/zinc/74/34/62/563743462.db2.gz IINDYBOKZKESSH-DEDYPNTBSA-N 0 0 321.380 4.136 50 30 DIEARN CC1(C)CCC[C@](C)(C#CC#C[C@]2(C)CCCC(C)(C)O2)O1 ZINC000012402418 563772272 /nfs/dbraw/zinc/77/22/72/563772272.db2.gz OQAXGYNJUKJKMY-BGYRXZFFSA-N 0 0 302.458 4.469 50 30 DIEARN CCc1nc(C(C#N)C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)sc1C ZINC000229761672 563772926 /nfs/dbraw/zinc/77/29/26/563772926.db2.gz RHEQCTJKURKBGQ-NFAWXSAZSA-N 0 0 316.470 4.429 50 30 DIEARN N#Cc1cccc(N[C@H](C[C@H]2CCOC2)c2ccc(F)cc2)c1 ZINC000585135263 563781378 /nfs/dbraw/zinc/78/13/78/563781378.db2.gz VVELFSZACCUFNA-DNVCBOLYSA-N 0 0 310.372 4.277 50 30 DIEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)o1 ZINC000001056173 563787967 /nfs/dbraw/zinc/78/79/67/563787967.db2.gz KDJRBRJUTUZJIB-SECBINFHSA-N 0 0 314.410 4.207 50 30 DIEARN O=C(C=CNc1cccc(F)c1)c1ccc(Br)cc1 ZINC000001093507 563789180 /nfs/dbraw/zinc/78/91/80/563789180.db2.gz NZECJXJEHLQEIL-CMDGGOBGSA-N 0 0 320.161 4.397 50 30 DIEARN N#Cc1ccc(NCCOc2ccc(Cl)cc2Cl)cc1 ZINC000012533093 563798588 /nfs/dbraw/zinc/79/85/88/563798588.db2.gz UQSZVGQJAYBBRP-UHFFFAOYSA-N 0 0 307.180 4.356 50 30 DIEARN CN(Cc1cccc2ccccc21)c1snc(Cl)c1C#N ZINC000083864202 563814312 /nfs/dbraw/zinc/81/43/12/563814312.db2.gz FTNJMWOPECYQAK-UHFFFAOYSA-N 0 0 313.813 4.458 50 30 DIEARN N#Cc1sc2ccccc2c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001383227 563814648 /nfs/dbraw/zinc/81/46/48/563814648.db2.gz BHMNLUULXPVJFJ-UHFFFAOYSA-N 0 0 310.334 4.260 50 30 DIEARN N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1Cl ZINC000001390986 563816085 /nfs/dbraw/zinc/81/60/85/563816085.db2.gz PLXKEYOPSJYORM-UHFFFAOYSA-N 0 0 307.740 4.461 50 30 DIEARN N#Cc1cnc(SCc2ccc(C(F)(F)F)cc2)c(C#N)c1 ZINC000001397357 563818053 /nfs/dbraw/zinc/81/80/53/563818053.db2.gz XRDUXFFAAAMXAZ-UHFFFAOYSA-N 0 0 319.311 4.136 50 30 DIEARN N#Cc1ccc(-c2ccccc2)n(Cc2cccc(Cl)c2)c1=O ZINC000001402917 563818665 /nfs/dbraw/zinc/81/86/65/563818665.db2.gz OCAUGDPDJICSIP-UHFFFAOYSA-N 0 0 320.779 4.089 50 30 DIEARN C=CCN(Cc1ccc(C)s1)C(=O)c1nccc2ccccc21 ZINC000063846297 563822267 /nfs/dbraw/zinc/82/22/67/563822267.db2.gz CITRCKXCXUDXMK-UHFFFAOYSA-N 0 0 322.433 4.433 50 30 DIEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1c(F)cccc1Cl ZINC000001422983 563823213 /nfs/dbraw/zinc/82/32/13/563823213.db2.gz LAWNLFPQKLYRCF-SECBINFHSA-N 0 0 322.763 4.153 50 30 DIEARN COc1ccc([C@@H]2CCC[N@@H+]2Cc2ccc(C#N)cc2F)cc1 ZINC000012760962 563825912 /nfs/dbraw/zinc/82/59/12/563825912.db2.gz NHPPSBGBJIELBJ-IBGZPJMESA-N 0 0 310.372 4.043 50 30 DIEARN C=C(C)[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 ZINC000006997051 563832079 /nfs/dbraw/zinc/83/20/79/563832079.db2.gz CQYYIONNPJXUFH-GOSISDBHSA-N 0 0 307.353 4.154 50 30 DIEARN C=CCN(C(=O)c1cccc(OC)c1)c1nc2ccccc2s1 ZINC000014250066 563839003 /nfs/dbraw/zinc/83/90/03/563839003.db2.gz SHOYSRYPERSYJQ-UHFFFAOYSA-N 0 0 324.405 4.138 50 30 DIEARN C=C[C@@H](Sc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000000478210 563840773 /nfs/dbraw/zinc/84/07/73/563840773.db2.gz HNAGUENVJHZTTH-KRWDZBQOSA-N 0 0 318.463 4.382 50 30 DIEARN CCO[C@@H](C)c1nc(CNc2ccc(Cl)c(C#N)c2)cs1 ZINC000086190657 563844721 /nfs/dbraw/zinc/84/47/21/563844721.db2.gz DMPQBEKSTWRHQT-JTQLQIEISA-N 0 0 321.833 4.378 50 30 DIEARN Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1C ZINC000002143334 563846642 /nfs/dbraw/zinc/84/66/42/563846642.db2.gz JVEZZWGCCORJLP-UHFFFAOYSA-N 0 0 311.768 4.245 50 30 DIEARN C/C(=C\CC[C@H](C)C[C@@H]1CO1)COCOCC[Si](C)(C)C ZINC000169831875 563849543 /nfs/dbraw/zinc/84/95/43/563849543.db2.gz UAIJYSHDLDJVQF-PVCOYBFJSA-N 0 0 314.542 4.467 50 30 DIEARN C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000012897697 563852773 /nfs/dbraw/zinc/85/27/73/563852773.db2.gz PRBADOYBCNFNMA-LBPRGKRZSA-N 0 0 321.405 4.001 50 30 DIEARN C=C(C)[C@H]1CC=C(C[NH+]2CCN(c3ccc(C)cc3)CC2)CC1 ZINC000023280127 563855131 /nfs/dbraw/zinc/85/51/31/563855131.db2.gz LGDKQAWTYVHNPV-FQEVSTJZSA-N 0 0 310.485 4.420 50 30 DIEARN CCOc1ccccc1NCc1ncc(-c2ccc(C#N)cc2)o1 ZINC000075147353 563860929 /nfs/dbraw/zinc/86/09/29/563860929.db2.gz SPKOFPNRTDGHNP-UHFFFAOYSA-N 0 0 319.364 4.224 50 30 DIEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Oc1ccc2ccccc2c1 ZINC000013004959 563875108 /nfs/dbraw/zinc/87/51/08/563875108.db2.gz WWQYJXSCWOWGGI-AWEZNQCLSA-N 0 0 317.344 4.084 50 30 DIEARN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3[C@H](C)C[C@]21C ZINC000247951994 563883494 /nfs/dbraw/zinc/88/34/94/563883494.db2.gz MLZOUZLJIKTUIT-YNEKOKDGSA-N 0 0 324.464 4.162 50 30 DIEARN Fc1cccc(Cl)c1CN=NC(=S)Nc1ccccc1 ZINC000001969749 563886731 /nfs/dbraw/zinc/88/67/31/563886731.db2.gz XPKKIPOQFBYVMP-RQZCQDPDSA-N 0 0 307.781 4.211 50 30 DIEARN C=C(C)COc1ccc2c(c1)oc(=O)cc2-c1ccc(OC)cc1 ZINC000002812382 563887166 /nfs/dbraw/zinc/88/71/66/563887166.db2.gz VHEDCDUGBJGJQM-UHFFFAOYSA-N 0 0 322.360 4.424 50 30 biogenic DIEARN CC(C)[C@H](CNC(=O)CCc1ccc(C#N)cc1)c1ccccc1 ZINC000036391292 563898000 /nfs/dbraw/zinc/89/80/00/563898000.db2.gz QQCYDKQVWBQMKW-FQEVSTJZSA-N 0 0 320.436 4.047 50 30 DIEARN N#Cc1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000006910227 563899192 /nfs/dbraw/zinc/89/91/92/563899192.db2.gz NHKAYFXFHIDAIC-UHFFFAOYSA-N 0 0 313.356 4.368 50 30 DIEARN COc1ccc(OC)c(C(=O)/C=C/c2ccccc2Cl)c1 ZINC000007065888 563902357 /nfs/dbraw/zinc/90/23/57/563902357.db2.gz AMMQTPNAXWYXDS-VQHVLOKHSA-N 0 0 302.757 4.253 50 30 DIEARN C=CCNC(=S)Nc1cc2oc3ccccc3c2cc1OC ZINC000007529130 563908005 /nfs/dbraw/zinc/90/80/05/563908005.db2.gz JVVKUSSQYGMSQU-UHFFFAOYSA-N 0 0 312.394 4.067 50 30 DIEARN C=CCN(C(=O)c1cccc(C)c1)c1nc2ccccc2s1 ZINC000014199030 563910490 /nfs/dbraw/zinc/91/04/90/563910490.db2.gz GPBAUUHAFAFBAP-UHFFFAOYSA-N 0 0 308.406 4.438 50 30 DIEARN N#Cc1ccc(C(=O)Nc2ccc(Cl)c3ncsc32)cc1 ZINC000007598806 563915685 /nfs/dbraw/zinc/91/56/85/563915685.db2.gz VFDWSNDWVXXOOC-UHFFFAOYSA-N 0 0 313.769 4.074 50 30 DIEARN CC1=C(c2ccc(Cl)cc2)NN=C(N=Cc2ccco2)S1 ZINC000252598230 563917387 /nfs/dbraw/zinc/91/73/87/563917387.db2.gz CYMWGEYYRATQGI-UHFFFAOYSA-N 0 0 317.801 4.348 50 30 DIEARN Clc1ccc(Cl)c(-c2ccc(C=Nc3nc[nH]n3)o2)c1 ZINC000252617458 563918065 /nfs/dbraw/zinc/91/80/65/563918065.db2.gz KTELCJHOASDSAF-UHFFFAOYSA-N 0 0 307.140 4.122 50 30 DIEARN Cc1ccc(C(C)N=Nc2nc(C)cc(-c3ccccc3)n2)o1 ZINC000252619923 563918257 /nfs/dbraw/zinc/91/82/57/563918257.db2.gz LUMYCUHRVRSNFU-UHFFFAOYSA-N 0 0 306.369 4.190 50 30 DIEARN C=CCNC(=O)c1cc2sc(C)cc2n1Cc1cccc(C)c1 ZINC000037542482 563918539 /nfs/dbraw/zinc/91/85/39/563918539.db2.gz UIAFTQGTTIQNET-UHFFFAOYSA-N 0 0 324.449 4.284 50 30 DIEARN N#Cc1ccc(C(=O)N[C@H](c2cccs2)c2ccccc2)cc1 ZINC000007738900 563918620 /nfs/dbraw/zinc/91/86/20/563918620.db2.gz RTMZOFRXDGBMIZ-SFHVURJKSA-N 0 0 318.401 4.139 50 30 DIEARN COc1ccc(C=Nc2ccccc2F)cc1Br ZINC000252622779 563918968 /nfs/dbraw/zinc/91/89/68/563918968.db2.gz OCGMOTATKNRDID-UHFFFAOYSA-N 0 0 308.150 4.347 50 30 DIEARN Cc1ccc(C(=O)/C=C/SC(=NC#N)SC(C)C)cc1 ZINC000252623649 563919102 /nfs/dbraw/zinc/91/91/02/563919102.db2.gz OWFPWAQTUMWUGO-KDGOBUGUSA-N 0 0 304.440 4.403 50 30 DIEARN C=C(C)CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1 ZINC000007790126 563919555 /nfs/dbraw/zinc/91/95/55/563919555.db2.gz VMDSIWPCDAWQQP-UHFFFAOYSA-N 0 0 310.426 4.430 50 30 DIEARN CCCCn1c2ccccc2nc1/N=C/c1cc(OC)ccc1O ZINC000002267077 563920982 /nfs/dbraw/zinc/92/09/82/563920982.db2.gz NQBLRTCYDCGDIM-DEDYPNTBSA-N 0 0 323.396 4.301 50 30 DIEARN CCCOc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000002272232 563921002 /nfs/dbraw/zinc/92/10/02/563921002.db2.gz RZCSLEALLXITRG-UHFFFAOYSA-N 0 0 314.410 4.278 50 30 DIEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000025554153 563923723 /nfs/dbraw/zinc/92/37/23/563923723.db2.gz VFHDKUZLECTSQR-TWHJCCPZSA-N 0 0 318.501 4.307 50 30 DIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000000035677 563926382 /nfs/dbraw/zinc/92/63/82/563926382.db2.gz OETRRMLMHIEMRO-GFCCVEGCSA-N 0 0 310.422 4.305 50 30 DIEARN N#Cc1sc(C(N)=O)c(-c2ccccc2)c1-c1ccccc1 ZINC000000108731 563926590 /nfs/dbraw/zinc/92/65/90/563926590.db2.gz PSFCBYXIKLWBAN-UHFFFAOYSA-N 0 0 304.374 4.053 50 30 DIEARN CCc1cccc2c(C#N)cn(CCOc3ccccc3F)c21 ZINC000000471040 563926861 /nfs/dbraw/zinc/92/68/61/563926861.db2.gz WLHCFAGVIXJWQO-UHFFFAOYSA-N 0 0 308.356 4.293 50 30 DIEARN N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1 ZINC000000545875 563927156 /nfs/dbraw/zinc/92/71/56/563927156.db2.gz FAFGIEJBQHSQSU-UHFFFAOYSA-N 0 0 309.419 4.369 50 30 DIEARN N#Cc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1 ZINC000077358117 563927670 /nfs/dbraw/zinc/92/76/70/563927670.db2.gz IAQOASSPZQRQAB-SFHVURJKSA-N 0 0 308.356 4.065 50 30 DIEARN COc1ccc([C@@H]2C[C@@H]2/C(C)=N/OC(=O)c2cccs2)cc1 ZINC000012350838 563928624 /nfs/dbraw/zinc/92/86/24/563928624.db2.gz RBJRCOJXLAWCHM-PKMXSDERSA-N 0 0 315.394 4.093 50 30 DIEARN N#Cc1ccc(OCc2cc(-c3ccccc3)on2)c(Cl)c1 ZINC000012998964 563929163 /nfs/dbraw/zinc/92/91/63/563929163.db2.gz GKWVQHKYGKQSFX-UHFFFAOYSA-N 0 0 310.740 4.446 50 30 DIEARN N#CCCSc1ccccc1Nc1ncnc2sccc21 ZINC000095944771 563932153 /nfs/dbraw/zinc/93/21/53/563932153.db2.gz KOCUEPXYMCBQNK-UHFFFAOYSA-N 0 0 312.423 4.441 50 30 DIEARN Cc1nc(C)c(C(=O)Nc2ccccc2SCCC#N)s1 ZINC000095953506 563932309 /nfs/dbraw/zinc/93/23/09/563932309.db2.gz BDKJFDSYRIIFKY-UHFFFAOYSA-N 0 0 317.439 4.018 50 30 DIEARN N#Cc1cccc(NCc2ccccc2OCc2ccccn2)c1 ZINC000095983160 563933871 /nfs/dbraw/zinc/93/38/71/563933871.db2.gz GHGKAKNBMJCLNO-UHFFFAOYSA-N 0 0 315.376 4.144 50 30 DIEARN C[C@@H](C#N)CSc1ccccc1NC(=O)/C=C\c1ccco1 ZINC000096190193 563935868 /nfs/dbraw/zinc/93/58/68/563935868.db2.gz WXCOKFCIQRRTDK-YXVBKTCISA-N 0 0 312.394 4.183 50 30 DIEARN COc1ccc2c(c1)CC/C(=C/C1=Cc3ccccc3OC1)C2=O ZINC000096315697 563936342 /nfs/dbraw/zinc/93/63/42/563936342.db2.gz XSJILRJUVDIRIP-BOPFTXTBSA-N 0 0 318.372 4.227 50 30 DIEARN C[C@@H]1CCCN(c2oc([C@@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 ZINC000096346430 563936477 /nfs/dbraw/zinc/93/64/77/563936477.db2.gz AEMSKRBPUUATEC-FVQBIDKESA-N 0 0 307.397 4.054 50 30 DIEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1NCc1ccccc1 ZINC000096346468 563936510 /nfs/dbraw/zinc/93/65/10/563936510.db2.gz WOWADPVSWCQLHJ-IRXDYDNUSA-N 0 0 315.376 4.429 50 30 DIEARN CCCCOc1cccc(C(=O)Nc2sccc2C#N)c1 ZINC000002692884 563940404 /nfs/dbraw/zinc/94/04/04/563940404.db2.gz JQXSVRGIAQBTLZ-UHFFFAOYSA-N 0 0 300.383 4.051 50 30 DIEARN CCc1c(C)sc(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1C#N ZINC000002757119 563940496 /nfs/dbraw/zinc/94/04/96/563940496.db2.gz FYIUEZVHDICZCH-GJZGRUSLSA-N 0 0 310.422 4.233 50 30 DIEARN C=C[C@@H]1CC[C@@]2(c3ccccc3)CC(=O)N(Cc3ccccc3)[C@@H]12 ZINC000230209603 563942083 /nfs/dbraw/zinc/94/20/83/563942083.db2.gz FJBZXXIOWKKYCU-COPCDDAFSA-N 0 0 317.432 4.322 50 30 DIEARN COc1ccc(Sc2ccc(NC(=O)C3CC3)cc2C#N)cc1 ZINC000003104537 563942114 /nfs/dbraw/zinc/94/21/14/563942114.db2.gz QXEHZHRUJHTOGH-UHFFFAOYSA-N 0 0 324.405 4.067 50 30 DIEARN CSc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2 ZINC000003166376 563942413 /nfs/dbraw/zinc/94/24/13/563942413.db2.gz MCVCGMGMPUPGMH-UHFFFAOYSA-N 0 0 322.433 4.497 50 30 DIEARN N#Cc1ccc(COC(=O)Cc2c(Cl)cccc2Cl)cc1 ZINC000003259027 563943372 /nfs/dbraw/zinc/94/33/72/563943372.db2.gz HIUVLCVNKWXIGM-UHFFFAOYSA-N 0 0 320.175 4.151 50 30 DIEARN C[C@@H](c1nc2ccccc2s1)N(C)Cc1ccccc1C#N ZINC000038309702 563947414 /nfs/dbraw/zinc/94/74/14/563947414.db2.gz MBYMRTWRMNKKRA-ZDUSSCGKSA-N 0 0 307.422 4.361 50 30 DIEARN CCCOc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1 ZINC000008322756 563947946 /nfs/dbraw/zinc/94/79/46/563947946.db2.gz VRSWYEZEHGGKHB-UXBLZVDNSA-N 0 0 312.365 4.086 50 30 DIEARN O=C1c2cccc(Cl)c2C/C1=C\c1csc(C2CC2)n1 ZINC000067006466 563948256 /nfs/dbraw/zinc/94/82/56/563948256.db2.gz ZHQCANVUUHMCRG-UXBLZVDNSA-N 0 0 301.798 4.496 50 30 DIEARN N#Cc1ccccc1OCc1csc(-c2ccc(F)cc2)n1 ZINC000008394666 563948479 /nfs/dbraw/zinc/94/84/79/563948479.db2.gz RVUFYFXKKLCZQX-UHFFFAOYSA-N 0 0 310.353 4.400 50 30 DIEARN N#Cc1c2nc3ccccc3n2c(-c2ccco2)c2c1CCCC2 ZINC000008642878 563949596 /nfs/dbraw/zinc/94/95/96/563949596.db2.gz GTOHZAWCJZAZRT-UHFFFAOYSA-N 0 0 313.360 4.498 50 30 DIEARN FC(F)Oc1ccc(NC(=S)NCc2ccccc2)cc1 ZINC000008685149 563949716 /nfs/dbraw/zinc/94/97/16/563949716.db2.gz YIKSHCDGZCMMNF-UHFFFAOYSA-N 0 0 308.353 4.186 50 30 DIEARN Cc1csc(-c2ccc(C(=O)[C@@H](C#N)c3ccccn3)cc2)n1 ZINC000071849866 563959177 /nfs/dbraw/zinc/95/91/77/563959177.db2.gz RJRXNCSMBWJAFF-HNNXBMFYSA-N 0 0 319.389 4.004 50 30 DIEARN O=[N+]([O-])c1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000004475430 563960027 /nfs/dbraw/zinc/96/00/27/563960027.db2.gz ZTWZTAARPLNDKN-LICLKQGHSA-N 0 0 324.365 4.164 50 30 DIEARN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cs2)c1 ZINC000004475431 563960185 /nfs/dbraw/zinc/96/01/85/563960185.db2.gz ZENMAHHHVNJFBN-LICLKQGHSA-N 0 0 324.365 4.164 50 30 DIEARN CCC(=O)c1ccc(Oc2cc(C#N)c3ccccc3n2)cc1 ZINC000000509665 568414511 /nfs/dbraw/zinc/41/45/11/568414511.db2.gz KLBCEPKRQDUOQL-UHFFFAOYSA-N 0 0 302.333 4.491 50 30 DIEARN Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000006920986 568418884 /nfs/dbraw/zinc/41/88/84/568418884.db2.gz BTKGIMTYKRXBTA-FNORWQNLSA-N 0 0 309.196 4.240 50 30 DIEARN C=CCN=c1scc(-c2ccccc2)n1Cc1ccccc1 ZINC000252668820 568421115 /nfs/dbraw/zinc/42/11/15/568421115.db2.gz FROKDNDBUGKJIU-UHFFFAOYSA-N 0 0 306.434 4.352 50 30 DIEARN N#Cc1ccc(OC(=O)Nc2cccc(Cl)c2Cl)cc1 ZINC000000398149 568421775 /nfs/dbraw/zinc/42/17/75/568421775.db2.gz ZJCJBIQMQAWWJW-UHFFFAOYSA-N 0 0 307.136 4.476 50 30 DIEARN N#Cc1ccc(/C=C\c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000098053786 1038111456 /nfs/dbraw/zinc/11/14/56/1038111456.db2.gz ZKZJSUUTSJSIES-YVMONPNESA-N 0 0 307.334 4.247 50 30 DIEARN COc1ccc(OC)c(C(=O)C=CNc2ccc(C)cc2C)c1 ZINC000051318555 1041590958 /nfs/dbraw/zinc/59/09/58/1041590958.db2.gz DKZSHNWPBIAEQF-MDZDMXLPSA-N 0 0 311.381 4.129 50 30 DIEARN Cc1cccc(Cl)c1NC(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319148 1041595253 /nfs/dbraw/zinc/59/52/53/1041595253.db2.gz WVPQFZIYFHKNCH-UHFFFAOYSA-N 0 0 323.783 4.114 50 30 DIEARN N#C[C@H](C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2s1 ZINC000047365240 1041825589 /nfs/dbraw/zinc/82/55/89/1041825589.db2.gz COZCGGVINFWDTF-SNVBAGLBSA-N 0 0 314.316 4.065 50 30 DIEARN N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c2c([nH]c1=S)CCCC2 ZINC000000289319 1042086232 /nfs/dbraw/zinc/08/62/32/1042086232.db2.gz BHQOFXXGVBFGPD-UHFFFAOYSA-N 0 0 311.366 4.070 50 30 DIEARN CCC(C[C@@H](C)CC)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014921478 1042094573 /nfs/dbraw/zinc/09/45/73/1042094573.db2.gz JWVDFZSJYAVMMW-NVRAKJRWSA-N 0 0 308.338 4.117 50 30 DIEARN CCOc1ccc(/C=C\C(=O)c2c(C)nc3c(C)cccn32)cc1 ZINC000102682912 1044049240 /nfs/dbraw/zinc/04/92/40/1044049240.db2.gz LEGMWDFIMUDMKQ-XFXZXTDPSA-N 0 0 320.392 4.246 50 30 DIEARN N#CCC1(COc2cccc3cc(Br)cnc32)CC1 ZINC000596280699 1044265708 /nfs/dbraw/zinc/26/57/08/1044265708.db2.gz AZDLXTOHXLFSCQ-UHFFFAOYSA-N 0 0 317.186 4.070 50 30 DIEARN N#Cc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 ZINC000000341685 1044331909 /nfs/dbraw/zinc/33/19/09/1044331909.db2.gz AWEKRYYGOSYRNX-UHFFFAOYSA-N 0 0 312.372 4.329 50 30 DIEARN CCN(CC)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000000173852 1044332777 /nfs/dbraw/zinc/33/27/77/1044332777.db2.gz IIVJPUYMNRMMPU-VMPITWQZSA-N 0 0 321.380 4.483 50 30 DIEARN CC[C@H](Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N ZINC000000368569 1044333933 /nfs/dbraw/zinc/33/39/33/1044333933.db2.gz ROSPOSVATMJOGV-HNNXBMFYSA-N 0 0 314.410 4.033 50 30 DIEARN C=CCOc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C)cc1 ZINC000013468758 1044458768 /nfs/dbraw/zinc/45/87/68/1044458768.db2.gz RVYAOBRCMZFBAI-FPOVZHCZSA-N 0 0 318.420 4.205 50 30 DIEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)C(Cl)(Cl)Cl ZINC000003164929 1044644406 /nfs/dbraw/zinc/64/44/06/1044644406.db2.gz YPRPATIRCRENFN-DHZHZOJOSA-N 0 0 318.631 4.237 50 30 DIEARN Cc1ccc(OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000003183230 1044644439 /nfs/dbraw/zinc/64/44/39/1044644439.db2.gz RWOCNTMTHFQDMB-DEDYPNTBSA-N 0 0 321.420 4.254 50 30 DIEARN CCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O ZINC000007714910 1044674007 /nfs/dbraw/zinc/67/40/07/1044674007.db2.gz HOKXZSSLXZDGLC-YCRREMRBSA-N 0 0 302.757 4.340 50 30 DIEARN CCCc1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1 ZINC000007717271 1044674920 /nfs/dbraw/zinc/67/49/20/1044674920.db2.gz CBBJZKMTJJYOGO-NTEUORMPSA-N 0 0 307.393 4.494 50 30 DIEARN Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCC[C@@H]2C)c1 ZINC000299776683 1044720930 /nfs/dbraw/zinc/72/09/30/1044720930.db2.gz COZGHXPCLFJRCC-HNNXBMFYSA-N 0 0 304.393 4.158 50 30 DIEARN CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1O ZINC000008477792 1044729418 /nfs/dbraw/zinc/72/94/18/1044729418.db2.gz JTGQWFFNESWWLR-FPYGCLRLSA-N 0 0 318.756 4.046 50 30 DIEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccccc1)O[C@@H](C)C2 ZINC000012799828 1045109386 /nfs/dbraw/zinc/10/93/86/1045109386.db2.gz YGZQBKMEDZBZTP-HBWSCVEGSA-N 0 0 308.377 4.305 50 30 DIEARN Cc1ccc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1 ZINC000012813527 1045112234 /nfs/dbraw/zinc/11/22/34/1045112234.db2.gz HECLIOHDBMXPQI-VAWYXSNFSA-N 0 0 305.377 4.018 50 30 DIEARN CC[C@@H]1c2ccsc2CCN1C(=O)/C=C/c1ccc(C#N)cc1 ZINC000012939638 1045125916 /nfs/dbraw/zinc/12/59/16/1045125916.db2.gz ALCIKUXXCIVZGM-IWAYRVGRSA-N 0 0 322.433 4.169 50 30 DIEARN Oc1c(/C=N/c2cccc3nsnc32)ccc2ccccc21 ZINC000013130609 1045554901 /nfs/dbraw/zinc/55/49/01/1045554901.db2.gz SASMOPOIRXAUAD-VCHYOVAHSA-N 0 0 305.362 4.301 50 30 DIEARN COc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1OC ZINC000245228150 1046228517 /nfs/dbraw/zinc/22/85/17/1046228517.db2.gz GZTBLNPAZHPNBG-UHFFFAOYSA-N 0 0 309.287 4.473 50 30 DIEARN COc1cc(/C=C\C(=O)c2ccc(F)cc2)ccc1OC(F)F ZINC000096551621 1046917801 /nfs/dbraw/zinc/91/78/01/1046917801.db2.gz YNNKLYVEGSLYLO-WAPJZHGLSA-N 0 0 322.282 4.332 50 30 DIEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1 ZINC000096861747 1046962370 /nfs/dbraw/zinc/96/23/70/1046962370.db2.gz CDZYGHCPPONVDI-HJWRWDBZSA-N 0 0 310.334 4.101 50 30 DIEARN O=C(/C=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1 ZINC000033369189 1047152521 /nfs/dbraw/zinc/15/25/21/1047152521.db2.gz QXJUUUWCSUGPIC-CLFYSBASSA-N 0 0 309.277 4.344 50 30 DIEARN CCOc1ccc(C=NOCc2ccc(F)cc2Cl)cc1 ZINC000254352110 1047196332 /nfs/dbraw/zinc/19/63/32/1047196332.db2.gz RQDCDRWUBKPNMR-UHFFFAOYSA-N 0 0 307.752 4.429 50 30 DIEARN Cc1sc2ncnc(N=NCc3ccc(F)c(F)c3)c2c1C ZINC000254493440 1047217925 /nfs/dbraw/zinc/21/79/25/1047217925.db2.gz RZHCJSRVVBHKAJ-UHFFFAOYSA-N 0 0 318.352 4.032 50 30 DIEARN Cc1ccccc1NC(=S)NN=C1C[C@@H](C)CC(C)(C)C1 ZINC000254750411 1047240615 /nfs/dbraw/zinc/24/06/15/1047240615.db2.gz PBCWMFHXCWPXMP-GFCCVEGCSA-N 0 0 303.475 4.484 50 30 DIEARN FC(F)(F)c1ccccc1C=NN=c1[nH]c2ccccc2o1 ZINC000254764508 1047242401 /nfs/dbraw/zinc/24/24/01/1047242401.db2.gz QERMADQGXXKRTE-UHFFFAOYSA-N 0 0 305.259 4.293 50 30 DIEARN C=CCc1cccc(C=NN=Cc2cccc(CC=C)c2O)c1O ZINC000254799165 1047243987 /nfs/dbraw/zinc/24/39/87/1047243987.db2.gz UVVAIDOOGMRXEK-UHFFFAOYSA-N 0 0 320.392 4.008 50 30 DIEARN CC(=NN=c1[nH]c2ccccc2s1)c1cccc([N+](=O)[O-])c1 ZINC000254833994 1047249850 /nfs/dbraw/zinc/24/98/50/1047249850.db2.gz QKDQGTSCWBVSJB-UHFFFAOYSA-N 0 0 312.354 4.041 50 30 DIEARN Oc1ccc(C=NN=C(c2ccccc2)c2ccccc2)cc1 ZINC000254856360 1047256113 /nfs/dbraw/zinc/25/61/13/1047256113.db2.gz NYQHTMSLNURMHZ-UHFFFAOYSA-N 0 0 300.361 4.264 50 30 DIEARN Nc1ccc(Cl)cc1NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000000307473 1047318430 /nfs/dbraw/zinc/31/84/30/1047318430.db2.gz DULAJQXWZIVZBA-CYBMUJFWSA-N 0 0 312.800 4.365 50 30 DIEARN C#CCCC1(CCC(=O)N2CCCCC[C@H]2c2ccco2)N=N1 ZINC000952881746 1051121260 /nfs/dbraw/zinc/12/12/60/1051121260.db2.gz PYFOEAOBVZDKHI-HNNXBMFYSA-N 0 0 313.401 4.079 50 30 DIEARN C#CCCC1(CCC(=O)N2CC3(CCCCC3)[C@@H]2C(C)C)N=N1 ZINC000952880202 1051121301 /nfs/dbraw/zinc/12/13/01/1051121301.db2.gz DJNXMODGRKVKKO-KRWDZBQOSA-N 0 0 315.461 4.159 50 30 DIEARN C#CCCC1(CCC(=O)Nc2cc3c(cc2Cl)CCC3)N=N1 ZINC000952882226 1051121376 /nfs/dbraw/zinc/12/13/76/1051121376.db2.gz SPPMGDCVGKVPDY-UHFFFAOYSA-N 0 0 315.804 4.123 50 30 DIEARN C=C(C)COc1ccc(NC(=O)c2csc(CCC)n2)cc1 ZINC000952966728 1051126816 /nfs/dbraw/zinc/12/68/16/1051126816.db2.gz WQYDGTQEWORZPY-UHFFFAOYSA-N 0 0 316.426 4.303 50 30 DIEARN COc1cc(/C=C2/Cc3ccccc3C2=O)ccc1OC(F)F ZINC000033377880 1052753591 /nfs/dbraw/zinc/75/35/91/1052753591.db2.gz WGWOYNFEDHNPRQ-JYRVWZFOSA-N 0 0 316.303 4.119 50 30 DIEARN Cc1ccccc1/C=C1/CN(C)C/C(=C/c2ccccc2C)C1=O ZINC000033417888 1052763589 /nfs/dbraw/zinc/76/35/89/1052763589.db2.gz UIVIGAYSWQMFGB-FDYZEBBJSA-N 0 0 317.432 4.285 50 30 DIEARN O=C(/C=C\c1ccccc1Br)c1ccc(O)cc1 ZINC000033472151 1052778459 /nfs/dbraw/zinc/77/84/59/1052778459.db2.gz RIWSFDMKZXGFFI-YFHOEESVSA-N 0 0 303.155 4.051 50 30 DIEARN Cc1cccc(OCc2nc(C#N)c(NCc3ccccc3)o2)c1 ZINC000000618529 1056446932 /nfs/dbraw/zinc/44/69/32/1056446932.db2.gz IABFGUIVTDNHCY-UHFFFAOYSA-N 0 0 319.364 4.046 50 30 DIEARN CC(=NN=c1sc2ccccc2n1C)c1ccc(Cl)s1 ZINC000606347227 1057612937 /nfs/dbraw/zinc/61/29/37/1057612937.db2.gz WYURTZWEGMTHHO-UHFFFAOYSA-N 0 0 321.858 4.280 50 30 DIEARN Cc1ccc(C=NN=C(C(=O)c2ccccc2)c2ccccc2)o1 ZINC000606347509 1057613141 /nfs/dbraw/zinc/61/31/41/1057613141.db2.gz PMEWNTZHWYTGDH-UHFFFAOYSA-N 0 0 316.360 4.294 50 30 DIEARN Cc1cc(Cl)c(C(=O)N[C@H](C#N)C2CCCCC2)cc1C ZINC000181189920 1057824882 /nfs/dbraw/zinc/82/48/82/1057824882.db2.gz VMMDRAXEFFCIDH-MRXNPFEDSA-N 0 0 304.821 4.159 50 30 DIEARN