smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Oc1ccc(/C=N/N=C2C3(C)CN4CN(C3)CC2(C)C4)cc1 ZINC000026896230 1099438869 /nfs/dbraw/zinc/43/88/69/1099438869.db2.gz KJHQXUZJMBGKGO-NHBRNKNYSA-N 0 0 340.471 2.864 40 30 EFEBRN Cc1ncc(CO)c(/C=N/c2ccc3c(c2)N2CCN=C2S3)c1O ZINC000067240605 1101508767 /nfs/dbraw/zinc/50/87/67/1101508767.db2.gz RAMBQXBOMXCPNB-DNTJNYDQSA-N 0 0 340.408 2.620 40 30 EFEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1cccc(OC)c1 ZINC000055052720 214268478 /nfs/dbraw/zinc/26/84/78/214268478.db2.gz IHONSBIXRHSTOF-UHFFFAOYSA-N 0 0 340.379 2.629 40 30 EFEBRN C=CCOC[C@@H]1CCC[C@]12CN(C(=O)c1cccc(C#N)c1)CCO2 ZINC000097954340 219064792 /nfs/dbraw/zinc/06/47/92/219064792.db2.gz DISRMIVXYVFSPY-ICSRJNTNSA-N 0 0 340.423 2.772 40 30 EFEBRN Cc1nn(-c2nc(C)cc(C)n2)c(NC(=O)Cc2ccccc2)c1C#N ZINC000010382123 282251743 /nfs/dbraw/zinc/25/17/43/282251743.db2.gz JEHZSHXVDWQORB-UHFFFAOYSA-N 0 0 346.394 2.640 40 30 EFEBRN CCC1(CC)[C@H](NC(=O)Nc2ccc(C(F)(F)F)nn2)C[C@H]1OC ZINC000329931414 282397776 /nfs/dbraw/zinc/39/77/76/282397776.db2.gz IERPRBMFJUSVFB-GHMZBOCLSA-N 0 0 346.353 2.837 40 30 EFEBRN N#Cc1cccc(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)c1 ZINC000022416577 202085659 /nfs/dbraw/zinc/08/56/59/202085659.db2.gz SXUIIZNYRXFSEW-UHFFFAOYSA-N 0 0 334.375 2.999 40 30 EFEBRN CN(Cc1ccc(C#N)cc1)C(=O)c1cccc(N2CCCC2=O)c1 ZINC000032616746 202229424 /nfs/dbraw/zinc/22/94/24/202229424.db2.gz VIZIGTVMQFBKQV-UHFFFAOYSA-N 0 0 333.391 2.957 40 30 EFEBRN CCCOc1c(Br)cc(/C=N\n2cnnc2)cc1OC ZINC000033445162 202261912 /nfs/dbraw/zinc/26/19/12/202261912.db2.gz AOXYGXBGBNVOFH-IDUWFGFVSA-N 0 0 339.193 2.720 40 30 EFEBRN N#CC1(NC(=O)COc2ccc(Cl)cc2C(N)=O)CCCCCC1 ZINC000032906987 212866923 /nfs/dbraw/zinc/86/69/23/212866923.db2.gz OMMZLWKNOMTVOT-UHFFFAOYSA-N 0 0 349.818 2.550 40 30 EFEBRN COc1ccccc1-c1nc(NC(=O)Cc2c(C)noc2C)n[nH]1 ZINC000036752437 202330461 /nfs/dbraw/zinc/33/04/61/202330461.db2.gz WAOGUWGEOCJTRV-UHFFFAOYSA-N 0 0 327.344 2.916 40 30 EFEBRN CN1C(=O)C[C@H](C(=O)Nc2ccc(C#N)cc2)[C@@H]1c1ccc(F)cc1 ZINC000072242189 202358236 /nfs/dbraw/zinc/35/82/36/202358236.db2.gz KDWHGPIEQIBYSI-WMZOPIPTSA-N 0 0 337.354 2.855 40 30 EFEBRN C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000072499539 202363594 /nfs/dbraw/zinc/36/35/94/202363594.db2.gz HUHJDHLNVPFDFA-JOYOIKCWSA-N 0 0 339.317 2.678 40 30 EFEBRN COc1ccc([C@@H](C#N)NC(=O)c2cc(C(C)C)n[nH]2)c(OC)c1 ZINC000078510875 202395713 /nfs/dbraw/zinc/39/57/13/202395713.db2.gz VIFOHWTVSWXLQQ-OAHLLOKOSA-N 0 0 328.372 2.545 40 30 EFEBRN CCn1cc(C(=O)NCCNc2cccc(F)c2C#N)c(C(C)C)n1 ZINC000076959499 202388358 /nfs/dbraw/zinc/38/83/58/202388358.db2.gz RQKTZYPPWBIQMZ-UHFFFAOYSA-N 0 0 343.406 2.879 40 30 EFEBRN Cc1cc(C)c2ncc(C#N)c(NC[C@](C)(O)c3cnn(C)c3)c2c1 ZINC000078303227 202389982 /nfs/dbraw/zinc/38/99/82/202389982.db2.gz SYUHOTZOBBQXIK-IBGZPJMESA-N 0 0 335.411 2.776 40 30 EFEBRN C=CCN1CCN[C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O ZINC000072352849 216162407 /nfs/dbraw/zinc/16/24/07/216162407.db2.gz OPATZDLPQRVXHB-HXUWFJFHSA-N 0 0 336.435 2.891 40 30 EFEBRN C=C(C)CS(=O)(=O)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1 ZINC000189775404 201047723 /nfs/dbraw/zinc/04/77/23/201047723.db2.gz HMWKHSWBZYNMCX-CQSZACIVSA-N 0 0 347.383 2.567 40 30 EFEBRN N#Cc1ccccc1Cn1nc(-c2cccc3ncccc32)oc1=O ZINC000013565820 201057413 /nfs/dbraw/zinc/05/74/13/201057413.db2.gz ZYJCUEBQHLZPNS-UHFFFAOYSA-N 0 0 328.331 2.971 40 30 EFEBRN C=CCN(C)C(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1 ZINC000153706470 201394468 /nfs/dbraw/zinc/39/44/68/201394468.db2.gz LVTZKAQMNUHVGL-MRXNPFEDSA-N 0 0 337.851 2.541 40 30 EFEBRN CC1(C)[C@@H]2CN(C(=O)NC3CCN(c4ccc(C#N)cc4)CC3)C[C@@H]21 ZINC000073913661 216434641 /nfs/dbraw/zinc/43/46/41/216434641.db2.gz FYCNNABXHGNQDV-HDICACEKSA-N 0 0 338.455 2.824 40 30 EFEBRN COc1ccc(S(=O)(=O)N(CC#N)C2CCCC2)cc1Cl ZINC000159559823 201408623 /nfs/dbraw/zinc/40/86/23/201408623.db2.gz STYXBQRNSUZHCQ-UHFFFAOYSA-N 0 0 328.821 2.805 40 30 EFEBRN C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(Cc2ccccc2)CC1 ZINC000023749793 212393380 /nfs/dbraw/zinc/39/33/80/212393380.db2.gz KJDRSXZDBNGWKG-QGZVFWFLSA-N 0 0 348.450 2.703 40 30 EFEBRN CN(C[C@H]1COc2ccccc2O1)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000023078413 212347295 /nfs/dbraw/zinc/34/72/95/212347295.db2.gz QGDBDPLPICCJMH-ZDUSSCGKSA-N 0 0 325.324 2.743 40 30 EFEBRN CC[C@H](C(=O)N1CC[C@H](Oc2nccnc2C#N)C1)c1ccccc1 ZINC000225799499 240231907 /nfs/dbraw/zinc/23/19/07/240231907.db2.gz YZLAFGUPZICFSZ-HOTGVXAUSA-N 0 0 336.395 2.522 40 30 EFEBRN CC[C@@H](C(=O)N1CC[C@H](Oc2nccnc2C#N)C1)c1ccccc1 ZINC000225799470 240232030 /nfs/dbraw/zinc/23/20/30/240232030.db2.gz YZLAFGUPZICFSZ-JKSUJKDBSA-N 0 0 336.395 2.522 40 30 EFEBRN N#CC1CCC(CNC(=O)NCC[S@](=O)Cc2ccccc2)CC1 ZINC000252493878 240306280 /nfs/dbraw/zinc/30/62/80/240306280.db2.gz NFSXZGVJLPSIJU-WLNDFMDLSA-N 0 0 347.484 2.564 40 30 EFEBRN N#Cc1cccc(C(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)c1 ZINC000217655014 241264772 /nfs/dbraw/zinc/26/47/72/241264772.db2.gz GLOHAMLDRRCTRB-GOSISDBHSA-N 0 0 343.390 2.904 40 30 EFEBRN CN1C(=O)CC[C@@H]1C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCOC1 ZINC000328718588 241225853 /nfs/dbraw/zinc/22/58/53/241225853.db2.gz PXPPFODCQZTTCK-RHSMWYFYSA-N 0 0 336.819 2.619 40 30 EFEBRN CCOC[C@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)CC ZINC000218388556 241319673 /nfs/dbraw/zinc/31/96/73/241319673.db2.gz FIHVIQPACHMBLS-SOUVJXGZSA-N 0 0 327.833 2.787 40 30 EFEBRN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)C2(C#N)C#N)cc1 ZINC000218091099 241296179 /nfs/dbraw/zinc/29/61/79/241296179.db2.gz GNNCNERTUXWPGJ-IRXDYDNUSA-N 0 0 338.388 2.668 40 30 EFEBRN N#C[C@@]1(CO)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218363802 241318219 /nfs/dbraw/zinc/31/82/19/241318219.db2.gz IOGHZKOBTKSAEG-YESZJQIVSA-N 0 0 347.823 2.782 40 30 EFEBRN C[C@@H](CNC(=O)c1cncc(-n2ccnn2)c1)c1ccc(F)cc1 ZINC000330032522 241475043 /nfs/dbraw/zinc/47/50/43/241475043.db2.gz OWYMNFMDWGWSJF-LBPRGKRZSA-N 0 0 325.347 2.910 40 30 EFEBRN CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225029920 241789016 /nfs/dbraw/zinc/78/90/16/241789016.db2.gz CEQQOZKQMPCIMT-UHFFFAOYSA-N 0 0 345.380 2.876 40 30 EFEBRN Cc1cc(C#N)cc(N(C)C[C@@H](c2cccs2)N2CCOCC2)n1 ZINC000225819867 242053469 /nfs/dbraw/zinc/05/34/69/242053469.db2.gz WFELDDULCIUPME-INIZCTEOSA-N 0 0 342.468 2.833 40 30 EFEBRN COc1ccc(COc2nn(Cc3ccccc3)c(N)c2C#N)cc1 ZINC000225839091 242059451 /nfs/dbraw/zinc/05/94/51/242059451.db2.gz YPIIEWFLUPFFLK-UHFFFAOYSA-N 0 0 334.379 2.973 40 30 EFEBRN C[C@H]1CCCN(C(=O)Cn2c(C#N)cc(N)c2Cc2ccccc2)C1 ZINC000225858643 242064254 /nfs/dbraw/zinc/06/42/54/242064254.db2.gz HNBPUEYAZPSDOW-HNNXBMFYSA-N 0 0 336.439 2.791 40 30 EFEBRN CC(C)NC(=O)Cn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225857660 242064957 /nfs/dbraw/zinc/06/49/57/242064957.db2.gz JFPZRCSHYGFINU-UHFFFAOYSA-N 0 0 330.819 2.711 40 30 EFEBRN CCOCCn1c(C#N)cc(N)c1Oc1ccc(C(=O)OC)cc1 ZINC000225887572 242071596 /nfs/dbraw/zinc/07/15/96/242071596.db2.gz VRZSLBMXCQNBEQ-UHFFFAOYSA-N 0 0 329.356 2.557 40 30 EFEBRN C#CCn1cc(/C=C2/SC(=O)N(CCOC)C2=O)c2ccccc21 ZINC000409140271 242564076 /nfs/dbraw/zinc/56/40/76/242564076.db2.gz QWVOQIOMLNAKQI-LFIBNONCSA-N 0 0 340.404 2.957 40 30 EFEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl ZINC000409358449 242565156 /nfs/dbraw/zinc/56/51/56/242565156.db2.gz UGKIRHBHSGLUMT-UHFFFAOYSA-N 0 0 344.714 2.546 40 30 EFEBRN CCCOc1ccc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)cc1OC ZINC000004342113 201598436 /nfs/dbraw/zinc/59/84/36/201598436.db2.gz LXHYRPAVWLGILJ-KRWDZBQOSA-N 0 0 342.399 2.953 40 30 EFEBRN N#Cc1cccc([C@H]2CN(C(=O)CCc3ccc(O)cc3)CCO2)c1 ZINC000253419605 243951935 /nfs/dbraw/zinc/95/19/35/243951935.db2.gz QDUHUPHDTRUHGL-LJQANCHMSA-N 0 0 336.391 2.797 40 30 EFEBRN N#Cc1ccc(CN2CCNC(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)o1 ZINC000093819584 203453190 /nfs/dbraw/zinc/45/31/90/203453190.db2.gz MPKYZCKKPWZVNW-HNNXBMFYSA-N 0 0 349.312 2.843 40 30 EFEBRN N#Cc1cccc(CNC(=O)NCCCc2nc3ccccc3[nH]2)c1 ZINC000042319209 204087893 /nfs/dbraw/zinc/08/78/93/204087893.db2.gz HRVSWMSSEGMCIH-UHFFFAOYSA-N 0 0 333.395 2.867 40 30 EFEBRN COC1=CC(=NNc2ccccc2)C=C(C=NNC(N)=S)C1=O ZINC000104276358 204103107 /nfs/dbraw/zinc/10/31/07/204103107.db2.gz FCDHQZSWFCHEOA-WTGKNFPQSA-N 0 0 329.385 2.983 40 30 EFEBRN O=C1Nc2ccccc2C(=O)/C1=C\NC(=S)NC1CCCCC1 ZINC000104300999 204105018 /nfs/dbraw/zinc/10/50/18/204105018.db2.gz HSIYRRXTEKQOPO-JLHYYAGUSA-N 0 0 329.425 2.502 40 30 EFEBRN Cc1ccc(C(=O)NCCNc2cccc(F)c2C#N)cc1[N+](=O)[O-] ZINC000047332566 204336176 /nfs/dbraw/zinc/33/61/76/204336176.db2.gz FBDZYUSBQZIPQM-UHFFFAOYSA-N 0 0 342.330 2.756 40 30 EFEBRN CC(=O)N[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118913912 204614524 /nfs/dbraw/zinc/61/45/24/204614524.db2.gz FOJQXPABGWZAGJ-OUZKAEIWSA-N 0 0 345.483 2.994 40 30 biogenic,in-vitro EFEBRN Cc1cccc(N2CCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)c1 ZINC000016281195 211894488 /nfs/dbraw/zinc/89/44/88/211894488.db2.gz SZCVCDMOSBCIRS-KRWDZBQOSA-N 0 0 349.434 2.983 40 30 EFEBRN C=CCOc1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000225040011 205006118 /nfs/dbraw/zinc/00/61/18/205006118.db2.gz LASPSPJJSHETKL-UHFFFAOYSA-N 0 0 348.380 2.985 40 30 EFEBRN C=CCNC(=O)CCc1nc(-c2ccc(Br)cc2)no1 ZINC000225817640 205099008 /nfs/dbraw/zinc/09/90/08/205099008.db2.gz DNIXZLFQPZCXRP-UHFFFAOYSA-N 0 0 336.189 2.734 40 30 EFEBRN CC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000001355169 205587415 /nfs/dbraw/zinc/58/74/15/205587415.db2.gz JQGRFEXKKGQFJN-UHFFFAOYSA-N 0 0 330.365 2.879 40 30 EFEBRN C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1 ZINC000004944404 205730958 /nfs/dbraw/zinc/73/09/58/205730958.db2.gz BMSQYYPDKVHWGX-GFCCVEGCSA-N 0 0 343.408 2.531 40 30 EFEBRN N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1 ZINC000007365051 205832593 /nfs/dbraw/zinc/83/25/93/205832593.db2.gz JJDRPQCUVZEOTG-UHFFFAOYSA-N 0 0 343.408 2.920 40 30 EFEBRN CCOc1ccc(/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000007254686 205837044 /nfs/dbraw/zinc/83/70/44/205837044.db2.gz WBSNTVZQYLFQFX-BLRBJFNZSA-N 0 0 344.411 2.696 40 30 EFEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCC2CC2)CC1 ZINC000012116489 211295565 /nfs/dbraw/zinc/29/55/65/211295565.db2.gz XKPQFHHLKQQULM-UHFFFAOYSA-N 0 0 338.455 2.965 40 30 EFEBRN Cn1cc(C#N)c(NC(=O)c2ccnc(OC3CCCCC3)c2)n1 ZINC000093239853 218207380 /nfs/dbraw/zinc/20/73/80/218207380.db2.gz AJYZFXFLABILPV-UHFFFAOYSA-N 0 0 325.372 2.651 40 30 EFEBRN N#CCc1ccc(NC(=O)CNc2ccccc2C(=O)NC2CC2)cc1 ZINC000010764663 206744418 /nfs/dbraw/zinc/74/44/18/206744418.db2.gz HTLAAFRJSMIWQC-UHFFFAOYSA-N 0 0 348.406 2.695 40 30 EFEBRN N#Cc1ccc(OC[C@@H](O)COc2ccc(-n3cccn3)cc2)cc1 ZINC000095439110 218383067 /nfs/dbraw/zinc/38/30/67/218383067.db2.gz CLKWUSBBLBGFMF-QGZVFWFLSA-N 0 0 335.363 2.563 40 30 EFEBRN C=CCN1CC[C@]2(CN(C(=O)NC(C)C)C[C@H]2c2ccccc2)C1=O ZINC000096201904 218674730 /nfs/dbraw/zinc/67/47/30/218674730.db2.gz JEYHLBBSHSSAME-FXAWDEMLSA-N 0 0 341.455 2.609 40 30 EFEBRN CC(C)C(=O)N[C@@H]1CCCN(c2nc(C(F)(F)F)ccc2C#N)C1 ZINC000096406523 218757780 /nfs/dbraw/zinc/75/77/80/218757780.db2.gz XUGVJQUVLFVUCL-GFCCVEGCSA-N 0 0 340.349 2.713 40 30 EFEBRN CN(CC#N)C(=O)c1cc(Br)sc1Br ZINC000096408403 218760859 /nfs/dbraw/zinc/76/08/59/218760859.db2.gz RVNVSGFEBRBRGU-UHFFFAOYSA-N 0 0 338.024 2.869 40 30 EFEBRN C[C@H](c1nc(C(C)(C)C)no1)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000013000283 207270704 /nfs/dbraw/zinc/27/07/04/207270704.db2.gz DMDAHUQMUJTACB-CYBMUJFWSA-N 0 0 340.431 2.517 40 30 EFEBRN N#Cc1ccsc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000013008905 207272463 /nfs/dbraw/zinc/27/24/63/207272463.db2.gz PYJOYKLUBQMIHN-CQSZACIVSA-N 0 0 325.393 2.607 40 30 EFEBRN N#Cc1ccsc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000013008907 207272835 /nfs/dbraw/zinc/27/28/35/207272835.db2.gz PYJOYKLUBQMIHN-AWEZNQCLSA-N 0 0 325.393 2.607 40 30 EFEBRN O=C1CS/C(=N\c2ccccc2)N1S(=O)(=O)c1ccccc1 ZINC000018036854 296341685 /nfs/dbraw/zinc/34/16/85/296341685.db2.gz DAIZRJXBFWFFAK-NXVVXOECSA-N 0 0 332.406 2.638 40 30 EFEBRN Cc1cccc(CNC(=O)CSc2nnc(C)c(C)c2C#N)c1 ZINC000096500545 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471978315 /nfs/dbraw/zinc/97/83/15/471978315.db2.gz WPUGNAJXMKVPJS-VEHOVBPFSA-N 0 0 345.424 2.836 40 30 EFEBRN COc1ccc(C=NN2C(=O)CSC2=S)cc1Br ZINC000033397307 471984521 /nfs/dbraw/zinc/98/45/21/471984521.db2.gz GKFJSWRNHPSUPJ-ACAGNQJTSA-N 0 0 345.243 2.652 40 30 EFEBRN O=C(CN1CCC[C@@H]1Cn1cccn1)Nc1nnc(C2CCC2)s1 ZINC000019714098 471985169 /nfs/dbraw/zinc/98/51/69/471985169.db2.gz FJWGHPVGIPGIOU-CYBMUJFWSA-N 0 0 346.460 2.755 40 30 EFEBRN CN(c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1)S(C)(=O)=O ZINC000019855723 471985642 /nfs/dbraw/zinc/98/56/42/471985642.db2.gz ORHIAMABIVKACB-LFIBNONCSA-N 0 0 333.369 2.741 40 30 EFEBRN Fc1ccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccco2)cc1 ZINC000033908878 471987992 /nfs/dbraw/zinc/98/79/92/471987992.db2.gz WLMSHBGICXOWNZ-IUXPMGMMSA-N 0 0 339.290 2.935 40 30 EFEBRN COc1cccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c1OC ZINC000020637884 471992258 /nfs/dbraw/zinc/99/22/58/471992258.db2.gz HQGXUJFOTLFFHT-WBMJQRKESA-N 0 0 348.362 2.735 40 30 EFEBRN C=CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1 ZINC000035315006 471995523 /nfs/dbraw/zinc/99/55/23/471995523.db2.gz UNSUEUJUNGNODI-UHFFFAOYSA-N 0 0 334.305 2.886 40 30 EFEBRN CCc1nc(C#N)c(NCCc2nc(-c3ccc(F)cc3)no2)o1 ZINC000035681898 471996227 /nfs/dbraw/zinc/99/62/27/471996227.db2.gz GWGLTFHAYQXTHN-UHFFFAOYSA-N 0 0 327.319 2.952 40 30 EFEBRN Cc1noc2nc(C)cc(C(=O)Nc3n[nH]c(-c4ccccn4)n3)c12 ZINC000053525820 472016420 /nfs/dbraw/zinc/01/64/20/472016420.db2.gz DRMXFDHNWNASJN-UHFFFAOYSA-N 0 0 335.327 2.656 40 30 EFEBRN C=CCNC(=O)[C@H]1CC(=O)N(CCCC)[C@H]1c1ccc(OC)cc1 ZINC000022689217 472018153 /nfs/dbraw/zinc/01/81/53/472018153.db2.gz LDUHBHQFKSMIJZ-WMZOPIPTSA-N 0 0 330.428 2.687 40 30 EFEBRN Cc1nc(C)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)s1 ZINC000040457592 472033559 /nfs/dbraw/zinc/03/35/59/472033559.db2.gz QYYATMVAKJCIIZ-UHFFFAOYSA-N 0 0 340.452 2.590 40 30 EFEBRN CCc1sc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1C ZINC000040489727 472033950 /nfs/dbraw/zinc/03/39/50/472033950.db2.gz JPYMLKYWIPBNPQ-UHFFFAOYSA-N 0 0 340.452 2.848 40 30 EFEBRN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2n[nH]nc2c1 ZINC000024507041 472057866 /nfs/dbraw/zinc/05/78/66/472057866.db2.gz MTGZUXIDTRVVDC-UHFFFAOYSA-N 0 0 344.296 2.758 40 30 EFEBRN Cn1ncc2c1ncn(Cc1ccc(-c3ccccc3C#N)cc1)c2=O ZINC000025148679 472082706 /nfs/dbraw/zinc/08/27/06/472082706.db2.gz UEFVTSGZCFNAMK-UHFFFAOYSA-N 0 0 341.374 2.717 40 30 EFEBRN N#Cc1ccsc1NC(=O)CN1C(=O)CSc2ccccc21 ZINC000025725222 472108672 /nfs/dbraw/zinc/10/86/72/472108672.db2.gz KTQHYXFLLYCANV-UHFFFAOYSA-N 0 0 329.406 2.697 40 30 EFEBRN COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC#N)c(OC)c1 ZINC000026771641 472148316 /nfs/dbraw/zinc/14/83/16/472148316.db2.gz JNNJEVXFLCNFBA-NZSAHSFTSA-N 0 0 330.428 2.895 40 30 biogenic EFEBRN Cc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000028912899 472242670 /nfs/dbraw/zinc/24/26/70/472242670.db2.gz DOGJRUJSXCUUGU-MDWZMJQESA-N 0 0 343.360 2.957 40 30 EFEBRN C=C[C@]1(C)C=C2C(=O)C(=O)C3[C@](C)(CO)CC=C[C@]3(C)[C@@]2(O)CC1 ZINC000085932093 472271563 /nfs/dbraw/zinc/27/15/63/472271563.db2.gz LFRSXNQOAUFLLU-LWYYNNOASA-N 0 0 330.424 2.990 40 30 biogenic,in-vitro EFEBRN O=c1c2c3c(sc2ncn1/N=C/c1cccc(O)c1)CCCC3 ZINC000044393366 472304229 /nfs/dbraw/zinc/30/42/29/472304229.db2.gz FZEUCUZIXZDZLH-DJKKODMXSA-N 0 0 325.393 2.925 40 30 EFEBRN Cc1c(C(=O)NC2(C#N)CCC2)cc(Br)cc1[N+](=O)[O-] ZINC000097094603 472442744 /nfs/dbraw/zinc/44/27/44/472442744.db2.gz APJOSFHGUVBRRN-UHFFFAOYSA-N 0 0 338.161 2.842 40 30 EFEBRN Cc1nn(C)c(C)c1OCC(=O)N(c1ccc(C#N)cc1C)C1CC1 ZINC000097227773 472483399 /nfs/dbraw/zinc/48/33/99/472483399.db2.gz QDEYSUYYVWRJHI-UHFFFAOYSA-N 0 0 338.411 2.791 40 30 EFEBRN C[C@H](CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1)c1ccncc1 ZINC000097379017 472495022 /nfs/dbraw/zinc/49/50/22/472495022.db2.gz GHSKRBYYJXXIQG-YLJYHZDGSA-N 0 0 348.450 2.984 40 30 EFEBRN CC(C)COCCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 ZINC000058007336 472498701 /nfs/dbraw/zinc/49/87/01/472498701.db2.gz XJCCRADEXWTAAL-UHFFFAOYSA-N 0 0 330.837 2.553 40 30 EFEBRN N#Cc1ccc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3c2ccsc2)cc1 ZINC000097954357 472512501 /nfs/dbraw/zinc/51/25/01/472512501.db2.gz WZKZTSMZRSCWFC-CVEARBPZSA-N 0 0 337.404 2.640 40 30 EFEBRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCC1=O ZINC000118917801 472513943 /nfs/dbraw/zinc/51/39/43/472513943.db2.gz KVTUNQQLGNXYMG-IJKQGUKSSA-N 0 0 344.451 2.827 40 30 EFEBRN COc1ccc(NC(=O)COc2ccc(/C=N\O)cc2OC)cc1 ZINC000102297185 472570863 /nfs/dbraw/zinc/57/08/63/472570863.db2.gz MFAVAKPAEKHETJ-ZDLGFXPLSA-N 0 0 330.340 2.529 40 30 EFEBRN CCc1cc(C#N)c(NC(=O)Cn2cnc3ccccc3c2=O)s1 ZINC000059829013 472629624 /nfs/dbraw/zinc/62/96/24/472629624.db2.gz JDLBNXZPSLQBPK-UHFFFAOYSA-N 0 0 338.392 2.531 40 30 EFEBRN Cc1noc(C)c1CN(C)CC(=O)Nc1ccccc1SCC#N ZINC000072561583 472679029 /nfs/dbraw/zinc/67/90/29/472679029.db2.gz WAPMZYJKCIRAPV-UHFFFAOYSA-N 0 0 344.440 2.978 40 30 EFEBRN C#Cc1cccc(NC(=O)C(=O)N(C)[C@@H]2CC[C@@H](SCC)C2)c1 ZINC000131664663 472684777 /nfs/dbraw/zinc/68/47/77/472684777.db2.gz QWFDQSQLDBWHDP-HZPDHXFCSA-N 0 0 330.453 2.739 40 30 EFEBRN N#Cc1cc([N+](=O)[O-])cnc1N1CC[C@@H](COCc2ccccc2)C1 ZINC000078465391 472718619 /nfs/dbraw/zinc/71/86/19/472718619.db2.gz XAQSVEHWCPLVBW-OAHLLOKOSA-N 0 0 338.367 2.905 40 30 EFEBRN CCCn1ccc2ccc(NC(=O)C(=O)N(C)[C@H](C)CC#N)cc21 ZINC000132301306 472726110 /nfs/dbraw/zinc/72/61/10/472726110.db2.gz FJYZAKFSANNKNX-CYBMUJFWSA-N 0 0 326.400 2.750 40 30 EFEBRN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21 ZINC000078795612 472771177 /nfs/dbraw/zinc/77/11/77/472771177.db2.gz BUBPEDKEAKFEKE-DWQUBVKVSA-N 0 0 341.455 2.976 40 30 EFEBRN COC(=O)c1occc1Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 ZINC000078971869 472797385 /nfs/dbraw/zinc/79/73/85/472797385.db2.gz BSNPKYDYVASDHU-UHFFFAOYSA-N 0 0 342.738 2.954 40 30 EFEBRN N#Cc1cccc(/C=C/C(=O)N[C@H]2CCN(c3ccccc3F)C2=O)c1 ZINC000078997685 472803595 /nfs/dbraw/zinc/80/35/95/472803595.db2.gz JGSWYENJMSEUGX-IJDCCNJMSA-N 0 0 349.365 2.632 40 30 EFEBRN N#CCCN(C(=O)[C@@H]1C[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000079000395 472803704 /nfs/dbraw/zinc/80/37/04/472803704.db2.gz XUKHIMQOYRKYAT-IAGOWNOFSA-N 0 0 349.390 2.903 40 30 EFEBRN Cc1ccc(N(CCC#N)C(=O)CCn2cc([N+](=O)[O-])cn2)cc1C ZINC000079000336 472804210 /nfs/dbraw/zinc/80/42/10/472804210.db2.gz ORENNZBOWRUYOU-UHFFFAOYSA-N 0 0 341.371 2.745 40 30 EFEBRN Cc1cc(C)n(Cc2cccc(N[C@H](C)C(=O)N(C)CCC#N)c2)n1 ZINC000079030860 472808276 /nfs/dbraw/zinc/80/82/76/472808276.db2.gz CMKAOIGJUBOFEY-MRXNPFEDSA-N 0 0 339.443 2.721 40 30 EFEBRN N#Cc1nccnc1N1CCC(C(=O)c2c(F)cc(F)cc2F)CC1 ZINC000079353959 472851789 /nfs/dbraw/zinc/85/17/89/472851789.db2.gz YVBPQQLHNBWYAT-UHFFFAOYSA-N 0 0 346.312 2.865 40 30 EFEBRN N#C[C@H](NC(=O)c1cccc2c1OCCO2)c1ccc(F)cc1F ZINC000079352454 472852132 /nfs/dbraw/zinc/85/21/32/472852132.db2.gz GTWKPXOLTRLNLN-AWEZNQCLSA-N 0 0 330.290 2.731 40 30 EFEBRN COc1ccc(C(=O)N[C@H](C#N)c2ccc(F)cc2F)c(OC)c1 ZINC000079352437 472852140 /nfs/dbraw/zinc/85/21/40/472852140.db2.gz 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471578634 /nfs/dbraw/zinc/57/86/34/471578634.db2.gz RFIIIGDFYZEKIC-LLVKDONJSA-N 0 0 332.429 2.792 40 30 EFEBRN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 ZINC000007712906 471632346 /nfs/dbraw/zinc/63/23/46/471632346.db2.gz MGIPYMCPHHQSLY-IZZDOVSWSA-N 0 0 325.364 2.755 40 30 EFEBRN CCc1ccc(/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000007777159 471635756 /nfs/dbraw/zinc/63/57/56/471635756.db2.gz RIFKOTDEXKQIOO-GNISGLHKSA-N 0 0 328.412 2.860 40 30 EFEBRN COc1ccc(CCNC(=O)COc2ccc(C#N)cc2Cl)cc1 ZINC000007856019 471642111 /nfs/dbraw/zinc/64/21/11/471642111.db2.gz OQWTUVZCOUJZKA-UHFFFAOYSA-N 0 0 344.798 2.958 40 30 EFEBRN C=CCN(CC=C)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O ZINC000007990229 471653653 /nfs/dbraw/zinc/65/36/53/471653653.db2.gz HXWZGCYNJDFUHU-UHFFFAOYSA-N 0 0 334.725 2.721 40 30 EFEBRN COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(C#N)cc1 ZINC000007985625 471653781 /nfs/dbraw/zinc/65/37/81/471653781.db2.gz SMCHNYWIKNUWKD-UHFFFAOYSA-N 0 0 326.352 2.514 40 30 EFEBRN 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XIIIERLRZPQPKY-AYOQOUSVSA-N 0 0 330.428 2.895 40 30 EFEBRN Cc1cc(C)cc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1 ZINC000014186748 471859036 /nfs/dbraw/zinc/85/90/36/471859036.db2.gz RTYODJNXWXKPRE-UHFFFAOYSA-N 0 0 344.436 2.875 40 30 EFEBRN Cc1cc(NC(=O)[C@@H](C)O/N=C/C(=O)Nc2ccc(C)cc2C)no1 ZINC000015368567 471902087 /nfs/dbraw/zinc/90/20/87/471902087.db2.gz QMJBDJOEYXRLDA-AGZSBTIMSA-N 0 0 344.371 2.568 40 30 EFEBRN N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000015674079 471913924 /nfs/dbraw/zinc/91/39/24/471913924.db2.gz RHMMLRBJEDFCDE-MSOLQXFVSA-N 0 0 346.390 2.916 40 30 biogenic,in-vitro EFEBRN COc1cc(/C=C/C(=O)c2cccc(O)c(=O)c2)cc(OC)c1OC ZINC000017105188 471956349 /nfs/dbraw/zinc/95/63/49/471956349.db2.gz OQBXGNMPIGQKBI-BQYQJAHWSA-N 0 0 342.347 2.674 40 30 EFEBRN S[C@@H]1N=C(c2ccccc2)N2[C@@H](S)N=C(c3ccccc3)N12 ZINC000017147726 471957184 /nfs/dbraw/zinc/95/71/84/471957184.db2.gz QABJPBWDVZHRSP-IYBDPMFKSA-N 0 0 326.450 2.853 40 30 EFEBRN COc1ccc(/C=N/c2cccc(N(C)S(C)(=O)=O)c2)cc1OC 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Cc1ccc2c(c1)C(=O)N(CCC(=O)OCc1cccc(C#N)c1)C2=O ZINC000025085203 472080320 /nfs/dbraw/zinc/08/03/20/472080320.db2.gz URBQNELMNRRIST-UHFFFAOYSA-N 0 0 348.358 2.596 40 30 EFEBRN N#Cc1ccc(OC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000025281954 472088136 /nfs/dbraw/zinc/08/81/36/472088136.db2.gz KQVCBKWOUZMIOW-UHFFFAOYSA-N 0 0 332.363 2.647 40 30 EFEBRN C#CCN(Cc1csc(CS(C)(=O)=O)n1)Cc1ccc(C)cc1 ZINC000075648557 472177159 /nfs/dbraw/zinc/17/71/59/472177159.db2.gz DNKBJDNKBSSLKW-UHFFFAOYSA-N 0 0 348.493 2.632 40 30 EFEBRN CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1cccc(C#N)c1 ZINC000044892036 472348220 /nfs/dbraw/zinc/34/82/20/472348220.db2.gz JBUCESWZQDTTRB-UHFFFAOYSA-N 0 0 346.390 2.781 40 30 EFEBRN C[C@@H]1CN(c2ccc(Nc3ncc([N+](=O)[O-])cc3C#N)cc2)CCO1 ZINC000076689025 472384807 /nfs/dbraw/zinc/38/48/07/472384807.db2.gz ZTXZHZNWVGKMQM-GFCCVEGCSA-N 0 0 339.355 2.830 40 30 EFEBRN Cc1c(C(=O)N[C@H](C#N)C2CC2)cc(Br)cc1[N+](=O)[O-] ZINC000097094612 472441918 /nfs/dbraw/zinc/44/19/18/472441918.db2.gz 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C=CCn1nc(C)c(CCC(=O)Nc2cccc(C(=O)NC)c2)c1C ZINC000072242958 472639751 /nfs/dbraw/zinc/63/97/51/472639751.db2.gz YXQCZVLHVVTDGA-UHFFFAOYSA-N 0 0 340.427 2.617 40 30 EFEBRN C[C@@]12C[C@@H](O)[C@]3(F)[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC(=O)O2 ZINC000104062287 472654957 /nfs/dbraw/zinc/65/49/57/472654957.db2.gz XUYWZQUKJIPOPA-JFUJAIADSA-N 0 0 334.387 2.653 40 30 EFEBRN N#C[C@@H](C(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1)c1ccccn1 ZINC000078611942 472741861 /nfs/dbraw/zinc/74/18/61/472741861.db2.gz KQXHUNCTFLAXCC-GOEBONIOSA-N 0 0 325.412 2.829 40 30 EFEBRN N#Cc1c(NC(=O)[C@@H]2C[C@H]2c2cccc(F)c2)nc2n1CCS2 ZINC000078789149 472769683 /nfs/dbraw/zinc/76/96/83/472769683.db2.gz OSOSMXXYKBQVJD-NWDGAFQWSA-N 0 0 328.372 2.742 40 30 EFEBRN N#Cc1ccc(N2CCC[C@H](N3CCNC3=O)C2)c(C(F)(F)F)c1 ZINC000078838718 472778325 /nfs/dbraw/zinc/77/83/25/472778325.db2.gz MHFQEQGEOYLHAV-LBPRGKRZSA-N 0 0 338.333 2.571 40 30 EFEBRN N#Cc1c(CN2CCN(Cc3ccccn3)CC2)cn2ccccc12 ZINC000073350009 472801614 /nfs/dbraw/zinc/80/16/14/472801614.db2.gz VECOYFZLWSBCCW-UHFFFAOYSA-N 0 0 331.423 2.524 40 30 EFEBRN N#Cc1cnc2c(F)cc(F)cc2c1NCC(=O)NCc1ccco1 ZINC000079002345 472803249 /nfs/dbraw/zinc/80/32/49/472803249.db2.gz IRCIVZVWRVHGNC-UHFFFAOYSA-N 0 0 342.305 2.706 40 30 EFEBRN Cc1nc(CC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cs1 ZINC000079000399 472804002 /nfs/dbraw/zinc/80/40/02/472804002.db2.gz GTNFXQJODVXINA-UHFFFAOYSA-N 0 0 343.408 2.712 40 30 EFEBRN CC(C)(C)c1ccc([C@@H](C#N)NC(=O)COC[C@@H]2CCCO2)cc1 ZINC000079095302 472819675 /nfs/dbraw/zinc/81/96/75/472819675.db2.gz FGMVIZKUHFACRZ-DLBZAZTESA-N 0 0 330.428 2.861 40 30 EFEBRN N#CCCN(CC1CC1)C(=O)C(=O)c1ccc(Br)cc1 ZINC000079310154 472846538 /nfs/dbraw/zinc/84/65/38/472846538.db2.gz ULBXTFVVDAGQDE-UHFFFAOYSA-N 0 0 335.201 2.784 40 30 EFEBRN N#C[C@]1(NC(=O)c2ccc(F)c(Br)c2)CCSC1 ZINC000079861031 472933443 /nfs/dbraw/zinc/93/34/43/472933443.db2.gz CTIDWQFEWBWBRK-GFCCVEGCSA-N 0 0 329.194 2.717 40 30 EFEBRN CN1CCC(C#N)(NC(=O)c2cccc(C(F)(F)F)c2F)CC1 ZINC000079891346 472938075 /nfs/dbraw/zinc/93/80/75/472938075.db2.gz SRKDAULJOLDEIK-UHFFFAOYSA-N 0 0 329.297 2.562 40 30 EFEBRN CCNC(=S)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2OC)o1 ZINC000107875612 472988374 /nfs/dbraw/zinc/98/83/74/472988374.db2.gz DFHMTUVGKUYDCR-RQZCQDPDSA-N 0 0 348.384 2.681 40 30 EFEBRN C=CCn1c(N)nnc1SCc1nc(Cc2ccccc2C)no1 ZINC000080285422 473010629 /nfs/dbraw/zinc/01/06/29/473010629.db2.gz IJGVDQNEWCTMGJ-UHFFFAOYSA-N 0 0 342.428 2.621 40 30 EFEBRN Cc1ccc(C#N)c(N2CCN(c3ncnc4sccc43)CC2)n1 ZINC000160481326 473131530 /nfs/dbraw/zinc/13/15/30/473131530.db2.gz XFBRBSIBMQABCO-UHFFFAOYSA-N 0 0 336.424 2.593 40 30 EFEBRN Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000110594323 473164575 /nfs/dbraw/zinc/16/45/75/473164575.db2.gz HOYYDPNUZIWMCN-KRWDZBQOSA-N 0 0 337.383 2.513 40 30 EFEBRN CS[C@@H]1CCC[C@H]1N(C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000110659016 473168722 /nfs/dbraw/zinc/16/87/22/473168722.db2.gz HIKIYZCYPCFYFS-HZPDHXFCSA-N 0 0 338.498 2.548 40 30 EFEBRN CCc1ccc([C@@H]2COCCN2C(=O)COc2ccccc2C#N)o1 ZINC000096412288 473392166 /nfs/dbraw/zinc/39/21/66/473392166.db2.gz BILNEXNVIMLHBY-INIZCTEOSA-N 0 0 340.379 2.693 40 30 EFEBRN C#Cc1cccc(N(C)S(=O)(=O)c2ccc(C)c(NC(C)=O)c2)c1 ZINC000096412329 473392281 /nfs/dbraw/zinc/39/22/81/473392281.db2.gz RRNAHDDFVASCMP-UHFFFAOYSA-N 0 0 342.420 2.760 40 30 EFEBRN Cc1ccc([C@@H]2CCCCCN2S(=O)(=O)N(C)CCC#N)o1 ZINC000096415069 473394288 /nfs/dbraw/zinc/39/42/88/473394288.db2.gz ZDMLKDCCHGJRLG-AWEZNQCLSA-N 0 0 325.434 2.595 40 30 EFEBRN COc1ccc(Br)cc1CCC(=O)NC[C@@H](C)C#N ZINC000096417036 473396422 /nfs/dbraw/zinc/39/64/22/473396422.db2.gz VDYHCADIIIAMFD-JTQLQIEISA-N 0 0 325.206 2.666 40 30 EFEBRN N#Cc1cccc(CS(=O)(=O)NC2(c3cccc(F)c3)CC2)c1 ZINC000096417534 473397032 /nfs/dbraw/zinc/39/70/32/473397032.db2.gz SLPSILHLHYAZSG-UHFFFAOYSA-N 0 0 330.384 2.806 40 30 EFEBRN CCn1nc(C)c(S(=O)(=O)N(CCC#N)c2cccc(C)c2)c1C ZINC000096423542 473401662 /nfs/dbraw/zinc/40/16/62/473401662.db2.gz KWJWCQCDZXJHSH-UHFFFAOYSA-N 0 0 346.456 2.937 40 30 EFEBRN CC(C)[C@H](C#N)N1CCN(C(=O)[C@H]2C[C@@H]2c2cc(F)ccc2F)CC1 ZINC000096423658 473402679 /nfs/dbraw/zinc/40/26/79/473402679.db2.gz GFKRJPYJODACSO-HFTRVMKXSA-N 0 0 347.409 2.761 40 30 EFEBRN C[C@@H](Oc1cccc(Br)c1)C(=O)N(C)[C@H](C)CC#N ZINC000096426406 473404727 /nfs/dbraw/zinc/40/47/27/473404727.db2.gz HKYTXTIOCBDNMI-GHMZBOCLSA-N 0 0 325.206 2.977 40 30 EFEBRN N#CCN(Cc1ccccc1)S(=O)(=O)Cc1ccc(Cl)nc1 ZINC000096427768 473407391 /nfs/dbraw/zinc/40/73/91/473407391.db2.gz WAFXCENOTDZQLC-UHFFFAOYSA-N 0 0 335.816 2.591 40 30 EFEBRN N#C[C@@H](NC(=O)CCCOc1cccnc1)c1ccc(F)cc1F ZINC000096430916 473409193 /nfs/dbraw/zinc/40/91/93/473409193.db2.gz UXIAIOWGGNDGJO-MRXNPFEDSA-N 0 0 331.322 2.900 40 30 EFEBRN CCn1nnnc1-c1cccc(NC(=O)NCc2cccc(C#N)c2)c1 ZINC000096435081 473414366 /nfs/dbraw/zinc/41/43/66/473414366.db2.gz AFROARZLAZTYNR-UHFFFAOYSA-N 0 0 347.382 2.553 40 30 EFEBRN N#CCCn1cc(C(=O)CN2CCO[C@H]3CCC[C@@H]32)c2ccccc21 ZINC000096445725 473423552 /nfs/dbraw/zinc/42/35/52/473423552.db2.gz BRLGCVHZGZVRJN-ICSRJNTNSA-N 0 0 337.423 2.991 40 30 EFEBRN C=C(Cl)C[S@](=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000096448151 473425879 /nfs/dbraw/zinc/42/58/79/473425879.db2.gz YHJFERIDTPGDKV-GOSISDBHSA-N 0 0 328.789 2.684 40 30 EFEBRN CNC(=O)COc1ccc(OCc2cn3ccccc3c2C#N)cc1 ZINC000096447947 473426555 /nfs/dbraw/zinc/42/65/55/473426555.db2.gz QKADMUNZWPCXNA-UHFFFAOYSA-N 0 0 335.363 2.515 40 30 EFEBRN N#CCNC(=O)CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096450102 473427862 /nfs/dbraw/zinc/42/78/62/473427862.db2.gz WEHWYOWEQDDJCB-UHFFFAOYSA-N 0 0 325.212 2.776 40 30 EFEBRN COC(=O)CCN(C(=O)c1cc(C#N)cs1)c1cccc(F)c1 ZINC000096460128 473433308 /nfs/dbraw/zinc/43/33/08/473433308.db2.gz ZGDAZBMDBGTLKS-UHFFFAOYSA-N 0 0 332.356 2.969 40 30 EFEBRN N#Cc1ccc(OC[C@H](O)Cn2ccnc2-c2cccs2)cc1 ZINC000096484739 473443220 /nfs/dbraw/zinc/44/32/20/473443220.db2.gz UVEIRBLDIVASSL-CQSZACIVSA-N 0 0 325.393 2.923 40 30 EFEBRN N#Cc1ccc(OC[C@@H](O)Cn2ccnc2-c2cccs2)cc1 ZINC000096484737 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DJVSBPZZAQZNII-KRWDZBQOSA-N 0 0 346.398 2.547 40 30 EFEBRN C=CCCC(=O)N1CC[C@H](c2ccccc2Cl)S(=O)(=O)CC1 ZINC000575607782 479451366 /nfs/dbraw/zinc/45/13/66/479451366.db2.gz PKCDAFDRNRBMLL-OAHLLOKOSA-N 0 0 341.860 2.994 40 30 EFEBRN COc1ccccc1CN/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000020762018 534077582 /nfs/dbraw/zinc/07/75/82/534077582.db2.gz OAOYLPGPPDUVQR-YBFXNURJSA-N 0 0 345.355 2.744 40 30 EFEBRN C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1cnc(N(C)C)nc1 ZINC000095434555 518783779 /nfs/dbraw/zinc/78/37/79/518783779.db2.gz YPROVZJCXFOBIS-UHFFFAOYSA-N 0 0 336.399 2.634 40 30 EFEBRN C=CCNC(=O)C1CCN(c2cc(C)nc(-c3ccccc3)n2)CC1 ZINC000005000445 518883882 /nfs/dbraw/zinc/88/38/82/518883882.db2.gz WLZCYEIMLCOZHZ-UHFFFAOYSA-N 0 0 336.439 2.971 40 30 EFEBRN C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1 ZINC000016138421 518976964 /nfs/dbraw/zinc/97/69/64/518976964.db2.gz POIILRNSHMUSGF-KRWDZBQOSA-N 0 0 327.355 2.896 40 30 EFEBRN C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCc1cnn(C)c1 ZINC000096416926 519028830 /nfs/dbraw/zinc/02/88/30/519028830.db2.gz OOHUANMRSMRLID-UHFFFAOYSA-N 0 0 339.317 2.934 40 30 EFEBRN C=CCOc1ccc(CN(C)C(=O)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000036623526 519031319 /nfs/dbraw/zinc/03/13/19/519031319.db2.gz FULMRDWXKJBGOH-UHFFFAOYSA-N 0 0 349.390 2.760 40 30 EFEBRN C=CCn1c(C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C ZINC000004936321 519172806 /nfs/dbraw/zinc/17/28/06/519172806.db2.gz BWKZTVNOBHYOJI-UHFFFAOYSA-N 0 0 347.400 2.720 40 30 EFEBRN CC(=O)Nc1ccc(/C(C)=N/OCC(=O)NC2CCCCC2)cc1 ZINC000014397140 519708587 /nfs/dbraw/zinc/70/85/87/519708587.db2.gz ICEQOUGHUQTEMQ-FYJGNVAPSA-N 0 0 331.416 2.835 40 30 EFEBRN CCCn1nnnc1NC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000569513 519897150 /nfs/dbraw/zinc/89/71/50/519897150.db2.gz QVMQWJPDVYJUMY-GQCTYLIASA-N 0 0 336.739 2.946 40 30 EFEBRN CCOC(=O)CC(=NNc1ccncc1[N+](=O)[O-])c1ccccc1 ZINC000016682265 520433926 /nfs/dbraw/zinc/43/39/26/520433926.db2.gz CAKGSEYMPMCJAK-XMHGGMMESA-N 0 0 328.328 2.759 40 30 EFEBRN CC[C@H](CO)NC(=O)Cc1ccc(N[C@H]2CCC[C@H](C#N)C2)cc1 ZINC000193098526 522213355 /nfs/dbraw/zinc/21/33/55/522213355.db2.gz ZDRWHMMOQSZYHM-JZXOWHBKSA-N 0 0 329.444 2.610 40 30 EFEBRN COC(=O)CN(CC(=O)[C@H](C#N)c1ccccc1)c1ccc(C)cc1 ZINC000005447415 523156905 /nfs/dbraw/zinc/15/69/05/523156905.db2.gz CAQVWSJJBKUBJK-GOSISDBHSA-N 0 0 336.391 2.851 40 30 EFEBRN COc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)c(OC)c1 ZINC000016677825 523459450 /nfs/dbraw/zinc/45/94/50/523459450.db2.gz PKUJGZBFJHGVPO-QNGOZBTKSA-N 0 0 339.439 2.856 40 30 EFEBRN CC(=O)Nc1cccc2c1CCN(c1ccc([N+](=O)[O-])cc1C#N)C2 ZINC000054125384 534762879 /nfs/dbraw/zinc/76/28/79/534762879.db2.gz QXPAVPVWOUGSTP-UHFFFAOYSA-N 0 0 336.351 2.988 40 30 EFEBRN C[C@](C#N)(NC(=O)COC(=O)/C=C/c1cccc2cccnc12)C1CC1 ZINC000014812071 525135207 /nfs/dbraw/zinc/13/52/07/525135207.db2.gz NUSGMZXWXJPORT-JRMCHAMMSA-N 0 0 349.390 2.600 40 30 EFEBRN CS[C@H](CNS(=O)(=O)CC1(C#N)CC1)c1cccc(Cl)c1 ZINC000096503192 525889129 /nfs/dbraw/zinc/88/91/29/525889129.db2.gz SFRBXHGTWFTMCM-CYBMUJFWSA-N 0 0 344.889 2.967 40 30 EFEBRN C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H]1/C=C/c1ccccc1 ZINC000253396930 525920439 /nfs/dbraw/zinc/92/04/39/525920439.db2.gz AWSSPTWHYYQBCY-ADEBZEFOSA-N 0 0 333.457 2.500 40 30 EFEBRN C[C@H](Sc1cc(C#N)ccn1)C(=O)NCCc1ccc(F)cc1 ZINC000077905650 525985946 /nfs/dbraw/zinc/98/59/46/525985946.db2.gz VYRVGUGPFBQBED-LBPRGKRZSA-N 0 0 329.400 2.932 40 30 EFEBRN N#CCN(C(=O)COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1 ZINC000007646522 526469216 /nfs/dbraw/zinc/46/92/16/526469216.db2.gz MQXIFTFTCLAQHJ-ARFHVFGLSA-N 0 0 326.396 2.913 40 30 EFEBRN C=C(C)CN(CC)C(=O)C(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1 ZINC000154660723 526515908 /nfs/dbraw/zinc/51/59/08/526515908.db2.gz QYZHMMMNSSOHOL-UHFFFAOYSA-N 0 0 344.390 2.683 40 30 EFEBRN NC(=NOCC(=O)NCCC1=CCCCC1)c1ccc(Cl)cc1 ZINC000021585819 526810566 /nfs/dbraw/zinc/81/05/66/526810566.db2.gz PWYJPRURXCEFBE-UHFFFAOYSA-N 0 0 335.835 2.984 40 30 EFEBRN C=C[C@@](C)(CC)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1F ZINC000187947838 527524299 /nfs/dbraw/zinc/52/42/99/527524299.db2.gz IKWJKUHJWMQSKZ-HNNXBMFYSA-N 0 0 328.409 2.617 40 30 EFEBRN CC(=O)n1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21 ZINC000409356932 534960389 /nfs/dbraw/zinc/96/03/89/534960389.db2.gz IBENEJMSELGYOY-UHFFFAOYSA-N 0 0 346.346 2.599 40 30 EFEBRN CC1=NN(C(=O)COc2ccccc2C#N)[C@](O)(c2ccc(C)cc2)C1 ZINC000408562986 535252827 /nfs/dbraw/zinc/25/28/27/535252827.db2.gz HKOUFHNCQUVOPL-HXUWFJFHSA-N 0 0 349.390 2.699 40 30 EFEBRN C=CCc1cccc(C(C)C)c1NC(=O)N1CC(NC(=O)COC)C1 ZINC000252500397 563997851 /nfs/dbraw/zinc/99/78/51/563997851.db2.gz SUOHDJLGZBEGCD-UHFFFAOYSA-N 0 0 345.443 2.517 40 30 EFEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(F)cc3)[C@]2(C#N)C=O)cc1 ZINC000218560457 564160301 /nfs/dbraw/zinc/16/03/01/564160301.db2.gz GNCCHFLGTJKCIP-KURKYZTESA-N 0 0 343.379 2.783 40 30 EFEBRN CC(C)=CCC(OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC001560405214 1415281429 /nfs/dbraw/zinc/28/14/29/1415281429.db2.gz RDGYMQZKQKRCJX-UHFFFAOYSA-N 0 0 329.328 2.855 40 30 EFEBRN Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1ccc(N(C)C)cc1 ZINC000027525774 1099443529 /nfs/dbraw/zinc/44/35/29/1099443529.db2.gz DEOMGEDEHRSFOJ-DEDYPNTBSA-N 0 0 333.395 2.562 40 30 EFEBRN O=C(C#Cc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000175954026 231544068 /nfs/dbraw/zinc/54/40/68/231544068.db2.gz ZBLYFWZLAAPWFF-UHFFFAOYSA-N 0 0 346.430 2.981 40 30 EFEBRN C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)Cc1ccsc1)C2 ZINC000096039672 119548947 /nfs/dbraw/zinc/54/89/47/119548947.db2.gz LJXOATZBAJVWAE-WMZOPIPTSA-N 0 0 335.469 2.891 40 30 EFEBRN CCOc1cc(OCC)c(C(=O)C=C(O)C(=O)OC)cc1Cl ZINC000100027845 219088953 /nfs/dbraw/zinc/08/89/53/219088953.db2.gz DKDCVHQNTYTJGV-GHXNOFRVSA-N 0 0 328.748 2.935 40 30 EFEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100480829 219100458 /nfs/dbraw/zinc/10/04/58/219100458.db2.gz AYGKPPOWJYTVBQ-ZSOIEALJSA-N 0 0 331.244 2.857 40 30 EFEBRN CCOc1ccc(Br)cc1C(=O)C=C(O)C(=O)OC ZINC000100969413 219113097 /nfs/dbraw/zinc/11/30/97/219113097.db2.gz OGMRPKLBUDYYGZ-XFFZJAGNSA-N 0 0 329.146 2.645 40 30 EFEBRN N#Cc1ccccc1N1CCCN(C(=O)c2ccc3[nH]cnc3c2)CC1 ZINC000047138610 213832837 /nfs/dbraw/zinc/83/28/37/213832837.db2.gz TVJVUHGXNAFIKJ-UHFFFAOYSA-N 0 0 345.406 2.787 40 30 EFEBRN COc1cc(CC(=O)Nc2cccc(C#N)c2)cc(OC)c1OC ZINC000003603833 210063361 /nfs/dbraw/zinc/06/33/61/210063361.db2.gz LLEIYCDPKIVPLT-UHFFFAOYSA-N 0 0 326.352 2.765 40 30 EFEBRN O=C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)c1ccc(F)cc1 ZINC000104237956 219364000 /nfs/dbraw/zinc/36/40/00/219364000.db2.gz AVHZKZLHOGKILJ-RIYZIHGNSA-N 0 0 327.271 2.865 40 30 EFEBRN CCOC(=O)CCC(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 ZINC000040529410 213338031 /nfs/dbraw/zinc/33/80/31/213338031.db2.gz RIABBJHIVMQBCM-UHFFFAOYSA-N 0 0 344.289 2.781 40 30 EFEBRN C[C@H](c1ccc(F)cc1F)N1CCN(C(=O)c2c[nH]c(C#N)c2)CC1 ZINC000181282454 234141314 /nfs/dbraw/zinc/14/13/14/234141314.db2.gz DNDHWKWGVCXSMK-GFCCVEGCSA-N 0 0 344.365 2.684 40 30 EFEBRN C=CCNC(=O)N1CCN(c2nc3c(ccc(C)c3C)s2)CC1 ZINC000038551124 213214388 /nfs/dbraw/zinc/21/43/88/213214388.db2.gz KSPOKCCMPRTGBI-UHFFFAOYSA-N 0 0 330.457 2.931 40 30 EFEBRN Cc1ccc(S(=O)(=O)OCCCN(C)C(=O)OC(C)(C)C)cc1 ZINC000035653232 213044238 /nfs/dbraw/zinc/04/42/38/213044238.db2.gz TUNGDNONMRXMFR-UHFFFAOYSA-N 0 0 343.445 2.957 40 30 in-vitro EFEBRN C=CCNC(=O)CSc1nc2cc(OCC)ccc2cc1C#N ZINC000035311860 213019164 /nfs/dbraw/zinc/01/91/64/213019164.db2.gz DBRHXVXEHKCGEC-UHFFFAOYSA-N 0 0 327.409 2.899 40 30 EFEBRN Cc1ccc2cc(C#N)c(NCCNC(=O)c3cccnc3)nc2c1 ZINC000035312178 213020023 /nfs/dbraw/zinc/02/00/23/213020023.db2.gz RIECHZPQETVSLO-UHFFFAOYSA-N 0 0 331.379 2.652 40 30 EFEBRN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H](C)c2nnnn2C)n1 ZINC000188833918 236677872 /nfs/dbraw/zinc/67/78/72/236677872.db2.gz AQHUYIYGYMGHQC-SSDOTTSWSA-N 0 0 328.323 2.657 40 30 EFEBRN COc1ccc(/C=N/NC(=S)N/N=C/c2ccc(OC)cc2)cc1 ZINC000000104359 209422723 /nfs/dbraw/zinc/42/27/23/209422723.db2.gz IFRJZSUFZHHXKD-GDAWTGGTSA-N 0 0 342.424 2.536 40 30 EFEBRN CN(CCC(=O)Nc1ccccc1C#N)Cc1nccn1C(F)F ZINC000072765361 216303914 /nfs/dbraw/zinc/30/39/14/216303914.db2.gz JJMCESZAAZYWKI-UHFFFAOYSA-N 0 0 333.342 2.610 40 30 EFEBRN N#Cc1ccc(C(=O)N2CCC3(CC(Nc4ncccn4)C3)CC2)cc1 ZINC000108526136 219897816 /nfs/dbraw/zinc/89/78/16/219897816.db2.gz SCFRKCBBNQHUFC-UHFFFAOYSA-N 0 0 347.422 2.845 40 30 EFEBRN COCCC1(C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)CCC1 ZINC000160078288 239042253 /nfs/dbraw/zinc/04/22/53/239042253.db2.gz BMYMFQMMKICLAA-SFHVURJKSA-N 0 0 341.455 2.602 40 30 EFEBRN CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(C[C@H](C#N)CCC#N)C1=O ZINC000024088523 212408882 /nfs/dbraw/zinc/40/88/82/212408882.db2.gz SKBMRNJEDIBVHW-YVEFUNNKSA-N 0 0 344.802 2.941 40 30 EFEBRN Cc1cccc([N+](=O)[O-])c1C(=O)Nc1cnn(-c2ncccc2C#N)c1 ZINC000192486388 239744236 /nfs/dbraw/zinc/74/42/36/239744236.db2.gz PDRLVNSYNXQDPL-UHFFFAOYSA-N 0 0 348.322 2.608 40 30 EFEBRN CCc1nnsc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000022702238 212318682 /nfs/dbraw/zinc/31/86/82/212318682.db2.gz ABZSXIUXJDFYTF-UHFFFAOYSA-N 0 0 339.342 2.901 40 30 EFEBRN C#CCNC(=O)[C@@H]1CCC(=O)N(CCCC)[C@H]1c1ccccc1OC ZINC000022690923 212317311 /nfs/dbraw/zinc/31/73/11/212317311.db2.gz CYVIHPAUSCZBPZ-APWZRJJASA-N 0 0 342.439 2.524 40 30 EFEBRN C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000022384975 212294650 /nfs/dbraw/zinc/29/46/50/212294650.db2.gz IRGZHLXQRACJEQ-KRWDZBQOSA-N 0 0 349.434 2.670 40 30 EFEBRN N#Cc1cccc(Cn2cc([C@@H]3OCCN3c3ccccc3)nn2)c1 ZINC000216755899 241208719 /nfs/dbraw/zinc/20/87/19/241208719.db2.gz MWYAIXHREPQKLM-IBGZPJMESA-N 0 0 331.379 2.733 40 30 EFEBRN N#Cc1ccccc1Cn1cc([C@@H]2OCCN2Cc2ccccc2)nn1 ZINC000216772705 241210254 /nfs/dbraw/zinc/21/02/54/241210254.db2.gz FNYJVTJCQAEGNK-FQEVSTJZSA-N 0 0 345.406 2.729 40 30 EFEBRN Cc1nc2n(n1)C[C@H](NC([O-])=[NH+]Cc1csc3ccccc13)CC2 ZINC000328822492 241250373 /nfs/dbraw/zinc/25/03/73/241250373.db2.gz QSVPIVNQRNZWNN-CYBMUJFWSA-N 0 0 341.440 2.820 40 30 EFEBRN COC[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218033963 241292566 /nfs/dbraw/zinc/29/25/66/241292566.db2.gz 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