smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2ccc(C#N)c(=O)[nH]2)o1 ZINC000031816032 178322891 /nfs/dbraw/zinc/32/28/91/178322891.db2.gz CKOIVSBLEAPCBE-UHFFFAOYSA-N 0 2 200.197 1.815 50 30 BDEALN CC(C)(C)OC(=O)N1CC(C#N)C(=O)C1(C)C ZINC000032914966 343244185 /nfs/dbraw/zinc/24/41/85/343244185.db2.gz CIJITXVSORFVFB-QMMMGPOBSA-N 0 2 238.287 1.725 50 30 BDEALN Cn1cc[nH+]c1CC(=N[O-])C(F)(F)F ZINC000252604095 345553574 /nfs/dbraw/zinc/55/35/74/345553574.db2.gz FWIBPIDJCSZHIQ-UHFFFAOYSA-N 0 2 207.155 1.355 50 30 BDEALN CC[C@@H](CO)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000020058049 384570822 /nfs/dbraw/zinc/57/08/22/384570822.db2.gz RGUNZRKDOFNFNR-DAVUEJTQSA-N 0 2 238.243 1.490 50 30 BDEALN CS(=O)(=O)Nc1ccc(F)cc1C#N ZINC000115033045 388688160 /nfs/dbraw/zinc/68/81/60/388688160.db2.gz DVCABYNLYQRPFX-UHFFFAOYSA-N 0 2 214.221 1.069 50 30 BDEALN CCn1c2ccccc2[nH+]c1/C(C#N)=N/[O-] ZINC000096316538 172130494 /nfs/dbraw/zinc/13/04/94/172130494.db2.gz FNQGBDAGOWMUND-NTEUORMPSA-N 0 2 214.228 1.758 50 30 BDEALN CCn1c2ccccc2nc1/C(C#N)=N/O ZINC000096316538 172130496 /nfs/dbraw/zinc/13/04/96/172130496.db2.gz FNQGBDAGOWMUND-NTEUORMPSA-N 0 2 214.228 1.758 50 30 BDEALN N#Cc1nc(NC(=O)c2cccs2)[nH]c1C#N ZINC000000572766 181168409 /nfs/dbraw/zinc/16/84/09/181168409.db2.gz AUECLPGMEAAKRH-UHFFFAOYSA-N 0 2 243.251 1.467 50 30 BDEALN COC(=O)c1cc2cc(C=NN(C)C)oc2[nH]1 ZINC000252625022 364296187 /nfs/dbraw/zinc/29/61/87/364296187.db2.gz QBEQDEOSFHQRDZ-UHFFFAOYSA-N 0 2 235.243 1.443 50 30 BDEALN C[C@@H](CC#N)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000096012403 388803129 /nfs/dbraw/zinc/80/31/29/388803129.db2.gz AIVWQSWOUJKROC-ZETCQYMHSA-N 0 2 249.226 1.332 50 30 BDEALN CCOC(=O)c1c(Cl)c(C)[nH]c(=O)c1C#N ZINC000017111449 170288231 /nfs/dbraw/zinc/28/82/31/170288231.db2.gz AYCZUBANXIZXGI-UHFFFAOYSA-N 0 2 240.646 1.797 50 30 BDEALN O=[N+]([O-])c1ccc(O)c(C=Nc2nc[nH]n2)c1 ZINC000006925854 342786334 /nfs/dbraw/zinc/78/63/34/342786334.db2.gz QRDYNUKLHKSHGV-ONNFQVAWSA-N 0 2 233.187 1.169 50 30 BDEALN O=[N+]([O-])c1ccc(O)c(C=Nc2nnc[nH]2)c1 ZINC000006925854 342786335 /nfs/dbraw/zinc/78/63/35/342786335.db2.gz QRDYNUKLHKSHGV-ONNFQVAWSA-N 0 2 233.187 1.169 50 30 BDEALN C[C@H](C=NNc1nncc(=O)[nH]1)c1ccccc1 ZINC000000129931 344560033 /nfs/dbraw/zinc/56/00/33/344560033.db2.gz ORSXOQXKLHCXAX-MRACZJACSA-N 0 2 243.270 1.366 50 30 BDEALN CC(=O)Nc1ccc(NC(=O)C=NO)cc1 ZINC000252630164 345565487 /nfs/dbraw/zinc/56/54/87/345565487.db2.gz UWGIQYMFZUSNKO-UHFFFAOYSA-N 0 2 221.216 1.044 50 30 BDEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NO ZINC000100536090 180331209 /nfs/dbraw/zinc/33/12/09/180331209.db2.gz YWTGUGPWBFOVSW-KPKJPENVSA-N 0 2 217.228 1.694 50 30 BDEALN C#CCSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000008607227 188052088 /nfs/dbraw/zinc/05/20/88/188052088.db2.gz IYVDBGOPIFHJPC-UHFFFAOYSA-N 0 2 243.291 1.970 50 30 BDEALN C=CCN1C(=O)C(=NO)c2cccc(C)c21 ZINC000252458333 363264714 /nfs/dbraw/zinc/26/47/14/363264714.db2.gz ALAADJMQCCAQMB-UHFFFAOYSA-N 0 2 216.240 1.706 50 30 BDEALN O=C1Nc2ccc(Br)cc2/C1=N/O ZINC000004797464 384079628 /nfs/dbraw/zinc/07/96/28/384079628.db2.gz APYQTLASEQODSC-UHFFFAOYSA-N 0 2 241.044 1.580 50 30 BDEALN O=C(/C(=N\O)c1ccccc1)N1CCCCC1 ZINC000013956833 384379070 /nfs/dbraw/zinc/37/90/70/384379070.db2.gz KWWZFTGKXYCQQT-OWBHPGMISA-N 0 2 232.283 1.877 50 30 BDEALN N#C[C@@H]1CN(c2ccccc2Cl)C(=O)NC1=O ZINC000095704911 388784019 /nfs/dbraw/zinc/78/40/19/388784019.db2.gz VKRIEQIOXPMOJV-SSDOTTSWSA-N 0 2 249.657 1.536 50 30 BDEALN C=CCN1C(=O)C(=NO)c2ccccc21 ZINC000254287547 398292624 /nfs/dbraw/zinc/29/26/24/398292624.db2.gz AHZYYNWKSVWDPG-UHFFFAOYSA-N 0 2 202.213 1.398 50 30 BDEALN COc1c2c(cc(/C=N/O)c1OC)OCO2 ZINC000015081288 342891639 /nfs/dbraw/zinc/89/16/39/342891639.db2.gz AMGXYCLZPGBSHQ-NYYWCZLTSA-N 0 2 225.200 1.241 50 30 BDEALN C/C(=C\C(=O)c1c(O)cc(C)oc1=O)N(C)C ZINC000100251617 187290294 /nfs/dbraw/zinc/29/02/94/187290294.db2.gz XWNRFVIKCJUDKE-FNORWQNLSA-N 0 2 237.255 1.302 50 30 BDEALN Cc1n[nH]c(NC(=O)[C@@H](C)C(F)(F)F)n1 ZINC000080023600 371241203 /nfs/dbraw/zinc/24/12/03/371241203.db2.gz OQTCOWFGLYWTFX-GSVOUGTGSA-N 0 2 222.170 1.900 50 30 BDEALN CCOC(=O)[C@@H](C#N)[C@@H]1CCCCC1=O ZINC000038283805 170244786 /nfs/dbraw/zinc/24/47/86/170244786.db2.gz WGMZNOGLEGTNEA-IUCAKERBSA-N 0 2 209.245 1.449 50 30 BDEALN O/N=C(C(=N/O)\c1ccoc1)/c1ccoc1 ZINC000017185268 384482391 /nfs/dbraw/zinc/48/23/91/384482391.db2.gz HSTJRKKPDHBDGA-HWAYABPNSA-N 0 2 220.184 1.929 50 30 BDEALN C=CCN1c2ccc(C)cc2C(=NO)C1=O ZINC000252458550 410464486 /nfs/dbraw/zinc/46/44/86/410464486.db2.gz QTIZOMOMTHOHFT-UHFFFAOYSA-N 0 2 216.240 1.706 50 30 BDEALN C=CCN1C=C(O)c2ccccc2S1(=O)=O ZINC000005274941 166351947 /nfs/dbraw/zinc/35/19/47/166351947.db2.gz WQKAOJYBIVJDRR-UHFFFAOYSA-N 0 2 237.280 1.060 50 30 BDEALN N#CCc1ccc(N[C@H]2SC(=O)NC2=O)cc1 ZINC000004054435 187247043 /nfs/dbraw/zinc/24/70/43/187247043.db2.gz CLTSPQXWKLFMKL-JTQLQIEISA-N 0 2 247.279 1.474 50 30 BDEALN N#Cc1cc(C(=O)c2ccccc2O)c[nH]c1=O ZINC000100926106 181084431 /nfs/dbraw/zinc/08/44/31/181084431.db2.gz CAWDULUPTBWGMY-UHFFFAOYSA-N 0 2 240.218 1.183 50 30 BDEALN OCCN/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004300035 183071468 /nfs/dbraw/zinc/07/14/68/183071468.db2.gz OMTIMYCPJOSFDR-WLRTZDKTSA-N 0 2 249.097 1.615 50 30 BDEALN COC(=O)c1cc2cc(/C=N/N(C)C)oc2[nH]1 ZINC000000481479 383872924 /nfs/dbraw/zinc/87/29/24/383872924.db2.gz QBEQDEOSFHQRDZ-WUXMJOGZSA-N 0 2 235.243 1.443 50 30 BDEALN COC(=O)C(C#N)N=Nc1ccccc1F ZINC000017201369 384482615 /nfs/dbraw/zinc/48/26/15/384482615.db2.gz RGEXUIGJJIGQSM-ZROIWOOFSA-N 0 2 221.191 1.290 50 30 BDEALN COc1cc2[nH]cc(C#N)c(=O)c2cc1[N+](=O)[O-] ZINC000080859195 175027882 /nfs/dbraw/zinc/02/78/82/175027882.db2.gz KTZRTSATHWBRBI-UHFFFAOYSA-N 0 2 245.194 1.729 50 30 BDEALN Cc1cccc(N/C(=N\O)c2nonc2N)c1 ZINC000017970415 179121160 /nfs/dbraw/zinc/12/11/60/179121160.db2.gz AWLNUYVOVDYODL-UHFFFAOYSA-N 0 2 233.231 1.208 50 30 BDEALN CC1(C)C(=O)NC(=O)[C@H](C#N)[C@H]1c1ccccc1 ZINC000004751688 384079642 /nfs/dbraw/zinc/07/96/42/384079642.db2.gz AXFSGAGJHJHOBM-GHMZBOCLSA-N 0 2 242.278 1.593 50 30 BDEALN CC(C)(C)OC(=O)N1CC(C#N)C(=O)C12CC2 ZINC000091690676 384137344 /nfs/dbraw/zinc/13/73/44/384137344.db2.gz DNIYOGZTRAUIBF-MRVPVSSYSA-N 0 2 236.271 1.479 50 30 BDEALN C=CCN1C(=O)/C(=N\O)c2ccccc21 ZINC000013638909 166351421 /nfs/dbraw/zinc/35/14/21/166351421.db2.gz AHZYYNWKSVWDPG-BENRWUELSA-N 0 2 202.213 1.398 50 30 BDEALN Cc1[nH][nH]c(=O)c1[C@H](c1ccco1)C(C#N)C#N ZINC000100703265 168136199 /nfs/dbraw/zinc/13/61/99/168136199.db2.gz OMHMIRFZCTWHGZ-MNOVXSKESA-N 0 2 242.238 1.148 50 30 BDEALN CCOC(=O)[C@H](C#N)CC(OCC)OCC ZINC000002389571 170262968 /nfs/dbraw/zinc/26/29/68/170262968.db2.gz AHKACZDKUNMFBD-VIFPVBQESA-N 0 2 229.276 1.478 50 30 in-vitro BDEALN CCOC(=O)C(C#N)CC(OCC)OCC ZINC000002389571 170262970 /nfs/dbraw/zinc/26/29/70/170262970.db2.gz AHKACZDKUNMFBD-VIFPVBQESA-N 0 2 229.276 1.478 50 30 in-vitro BDEALN C#CCN(CC#C)C(=O)c1c(O)cc(F)cc1F ZINC000095977870 538613402 /nfs/dbraw/zinc/61/34/02/538613402.db2.gz JQLNTEZZXZUTMZ-UHFFFAOYSA-N 0 2 249.216 1.379 50 30 BDEALN N#CCCCCS(=O)(=O)c1ccccc1O ZINC000075093359 356820023 /nfs/dbraw/zinc/82/00/23/356820023.db2.gz PYNZNMKKLFLVMV-UHFFFAOYSA-N 0 2 239.296 1.860 50 30 BDEALN Cc1cc(C(F)(F)F)[nH]c(=O)c1C#N ZINC000012357583 385042781 /nfs/dbraw/zinc/04/27/81/385042781.db2.gz KJPCSAVVWNUZOG-UHFFFAOYSA-N 0 2 202.135 1.986 50 30 BDEALN C[C@H](Oc1cccnc1)c1ccc(C#N)c(=O)[nH]1 ZINC000008781635 177025363 /nfs/dbraw/zinc/02/53/63/177025363.db2.gz OOBFYYJQXHFEEK-VIFPVBQESA-N 0 2 241.250 1.782 50 30 BDEALN CC1(C)Cc2ccccc2C(C(=NO)C(N)=O)=N1 ZINC000254440230 520584785 /nfs/dbraw/zinc/58/47/85/520584785.db2.gz AEYZGCDFSMSMSP-UHFFFAOYSA-N 0 2 245.282 1.126 50 30 BDEALN Cc1nnc(NN=Cc2ccccc2F)[nH]c1=O ZINC000005728466 583192468 /nfs/dbraw/zinc/19/24/68/583192468.db2.gz FIILXISPDZVPEM-UHFFFAOYSA-N 0 2 247.233 1.058 50 30 BDEALN CON=Cc1c(=O)n(C)[nH]c1-c1ccccc1 ZINC000004084909 384040077 /nfs/dbraw/zinc/04/00/77/384040077.db2.gz LFPHNEQZEHQTQT-MDWZMJQESA-N 0 2 231.255 1.773 50 30 BDEALN CC1(C)C(=O)NC(=O)[C@@H](C#N)[C@@H]1c1ccccc1 ZINC000004751686 384079485 /nfs/dbraw/zinc/07/94/85/384079485.db2.gz AXFSGAGJHJHOBM-QWRGUYRKSA-N 0 2 242.278 1.593 50 30 BDEALN O=C([O-])c1ccc(NC2=[NH+]CCS2)cc1 ZINC000096516570 384465293 /nfs/dbraw/zinc/46/52/93/384465293.db2.gz XJZXMOLEYHSGIZ-UHFFFAOYSA-N 0 2 222.269 1.709 50 30 BDEALN COc1ccc(C(=O)/C=N/O)cc1OC ZINC000002532398 175052746 /nfs/dbraw/zinc/05/27/46/175052746.db2.gz GUCIRPFGGOUFKJ-IZZDOVSWSA-N 0 2 209.201 1.347 50 30 BDEALN Cn1c2ccccc2[nH+]c1/C(C#N)=N/[O-] ZINC000003865372 342738397 /nfs/dbraw/zinc/73/83/97/342738397.db2.gz SVFFZAWSUDKAQB-MDWZMJQESA-N 0 2 200.201 1.275 50 30 BDEALN CC(C)(NO)/C(=N\O)c1ccc(F)cc1 ZINC000015659758 343267701 /nfs/dbraw/zinc/26/77/01/343267701.db2.gz HDSJIPTWFABFGQ-XFXZXTDPSA-N 0 2 212.224 1.761 50 30 BDEALN Oc1c(Cl)cccc1C=Nc1nnc[nH]1 ZINC000252627537 345557244 /nfs/dbraw/zinc/55/72/44/345557244.db2.gz RWLXNNTVECUSHB-UHFFFAOYSA-N 0 2 222.635 1.914 50 30 BDEALN N#Cc1c[nH]c2cc(F)c(F)cc2c1=O ZINC000019483583 188107672 /nfs/dbraw/zinc/10/76/72/188107672.db2.gz UOZLRZBATVGDHK-UHFFFAOYSA-N 0 2 206.151 1.678 50 30 BDEALN CC1=NNC(=O)C1=NNc1ccc(F)cc1 ZINC000095630009 188146857 /nfs/dbraw/zinc/14/68/57/188146857.db2.gz RKTKQPCOOMNFJN-UHFFFAOYSA-N 0 2 220.207 1.099 50 30 BDEALN N#Cc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000002731821 181130134 /nfs/dbraw/zinc/13/01/34/181130134.db2.gz YIALWNWWJOVCJG-NXEZZACHSA-N 0 2 234.280 1.346 50 30 BDEALN CC[C@@H](CC#N)NC(=O)c1cc(C#N)ccc1O ZINC000408514551 384268526 /nfs/dbraw/zinc/26/85/26/384268526.db2.gz QRCMCFZNWRTBJH-JTQLQIEISA-N 0 2 243.266 1.686 50 30 BDEALN CC1=NNC(=O)C1=NNc1ccc(Cl)cc1 ZINC000100045326 384613248 /nfs/dbraw/zinc/61/32/48/384613248.db2.gz CRYHRTAQLCEOEN-UHFFFAOYSA-N 0 2 236.662 1.614 50 30 BDEALN Cc1[nH][nH]c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000100045326 384613253 /nfs/dbraw/zinc/61/32/53/384613253.db2.gz CRYHRTAQLCEOEN-UHFFFAOYSA-N 0 2 236.662 1.614 50 30 BDEALN CCCCCCCNc1nncc(=O)[nH]1 ZINC000101094604 387470095 /nfs/dbraw/zinc/47/00/95/387470095.db2.gz GJXYRMZLGGWZGF-UHFFFAOYSA-N 0 2 210.281 1.547 50 30 BDEALN CC(=O)C1C(=O)C(Cl)=C(Cl)C1=O ZINC000100858316 387473077 /nfs/dbraw/zinc/47/30/77/387473077.db2.gz DHGKBTLWJRAQQZ-UHFFFAOYSA-N 0 2 207.012 1.659 50 30 BDEALN O=C(N=c1[nH]ccs1)c1ncccc1O ZINC000103492973 410898523 /nfs/dbraw/zinc/89/85/23/410898523.db2.gz BRHQAEAJKCALRO-BQYQJAHWSA-N 0 2 221.241 1.492 50 30 BDEALN C=CCN1c2c(cccc2C)/C(=N/O)C1=O ZINC000046084793 411154588 /nfs/dbraw/zinc/15/45/88/411154588.db2.gz ALAADJMQCCAQMB-RAXLEYEMSA-N 0 2 216.240 1.706 50 30 BDEALN CCOC(=O)C(C#N)[C@@H]1c2ccccc2NC1=O ZINC000000392298 170263885 /nfs/dbraw/zinc/26/38/85/170263885.db2.gz UEYHKBSBLUNTMT-KOLCDFICSA-N 0 2 244.250 1.425 50 30 BDEALN CCOC(=O)[C@H](C#N)[C@@H]1c2ccccc2NC1=O ZINC000000392298 170263888 /nfs/dbraw/zinc/26/38/88/170263888.db2.gz UEYHKBSBLUNTMT-KOLCDFICSA-N 0 2 244.250 1.425 50 30 BDEALN COc1cc2c(cc1F)[nH]cc(C#N)c2=O ZINC000031777230 175018349 /nfs/dbraw/zinc/01/83/49/175018349.db2.gz BOQICIDBVOCNQA-UHFFFAOYSA-N 0 2 218.187 1.547 50 30 BDEALN Cc1cc(O)c(C(=O)CC(=O)C(F)F)c(=O)o1 ZINC000101385378 178193206 /nfs/dbraw/zinc/19/32/06/178193206.db2.gz RWJWPVQJCZUWLZ-CLTKARDFSA-N 0 2 246.165 1.544 50 30 BDEALN Cc1cc(/C=N/n2cnnc2)c(O)c([N+](=O)[O-])c1 ZINC000000295618 342682625 /nfs/dbraw/zinc/68/26/25/342682625.db2.gz SMUYMBZSRSAOJA-YIXHJXPBSA-N 0 2 247.214 1.083 50 30 BDEALN Cn1c(O)cc(-c2ccccc2)c(C#N)c1=O ZINC000016741455 342914950 /nfs/dbraw/zinc/91/49/50/342914950.db2.gz CWVFYUUILHZFFE-UHFFFAOYSA-N 0 2 226.235 1.630 50 30 BDEALN C=C[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000195567548 347647380 /nfs/dbraw/zinc/64/73/80/347647380.db2.gz ZLVHBAQATQJPKJ-SSDOTTSWSA-N 0 2 236.227 1.605 50 30 BDEALN N#CCCn1[nH]c(-c2ccccc2)cc1=O ZINC000101362456 191064126 /nfs/dbraw/zinc/06/41/26/191064126.db2.gz UNTBSYAQSDTGPK-UHFFFAOYSA-N 0 2 213.240 1.537 50 30 BDEALN C/C(=N\O)c1c(O)c2ccccc2n(C)c1=O ZINC000000133633 188098892 /nfs/dbraw/zinc/09/88/92/188098892.db2.gz BJRIQVPVLCNYSX-NTUHNPAUSA-N 0 2 232.239 1.442 50 30 BDEALN CNC(S)=NS(=O)(=O)c1ccc(C)cc1 ZINC000071774212 384000913 /nfs/dbraw/zinc/00/09/13/384000913.db2.gz VCYAHALJFVKKJC-UHFFFAOYSA-N 0 2 244.341 1.189 50 30 BDEALN COc1cc(/C=N/O)cc([N+](=O)[O-])c1O ZINC000085409898 384768685 /nfs/dbraw/zinc/76/86/85/384768685.db2.gz ZLFZPNRIGZTJQX-RUDMXATFSA-N 0 2 212.161 1.117 50 30 BDEALN COC(=O)c1cc(=O)c2cccc(C#N)c2[nH]1 ZINC000034364917 385278124 /nfs/dbraw/zinc/27/81/24/385278124.db2.gz UWUBBAPAMGSTNU-UHFFFAOYSA-N 0 2 228.207 1.599 50 30 BDEALN C#CC[N@@H+](C)[C@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055413646 386171938 /nfs/dbraw/zinc/17/19/38/386171938.db2.gz UPDHNKBTCZSGOF-ZDUSSCGKSA-N 0 2 247.294 1.694 50 30 BDEALN C#CC[N@H+](C)[C@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055413646 386171941 /nfs/dbraw/zinc/17/19/41/386171941.db2.gz UPDHNKBTCZSGOF-ZDUSSCGKSA-N 0 2 247.294 1.694 50 30 BDEALN CCOC(=O)[C@@H](C#N)[C@H]1CCCCC1=O ZINC000038283807 170244724 /nfs/dbraw/zinc/24/47/24/170244724.db2.gz WGMZNOGLEGTNEA-BDAKNGLRSA-N 0 2 209.245 1.449 50 30 BDEALN CC#CCNC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000097235729 188224650 /nfs/dbraw/zinc/22/46/50/188224650.db2.gz LJVYKYOXAOCOFR-UHFFFAOYSA-N 0 2 234.211 1.054 50 30 BDEALN C=C(C)C[C@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000186401185 353868899 /nfs/dbraw/zinc/86/88/99/353868899.db2.gz YOTVYHIKYBJCON-QMMMGPOBSA-N 0 2 243.270 1.694 50 30 BDEALN N#Cc1cc(C(=O)c2ccccc2O)coc1=O ZINC000003262766 181085069 /nfs/dbraw/zinc/08/50/69/181085069.db2.gz AIHLUWFTTYHPHC-UHFFFAOYSA-N 0 2 241.202 1.448 50 30 BDEALN Cc1occc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000026271442 356990183 /nfs/dbraw/zinc/99/01/83/356990183.db2.gz RCRMMUXSDOQIOX-UHFFFAOYSA-N 0 2 241.210 1.307 50 30 BDEALN Cn1nc(C(F)(F)F)c(/C=N/O)c1Cl ZINC000001391139 386230524 /nfs/dbraw/zinc/23/05/24/386230524.db2.gz DLPHSMVZPMWKEM-BIIKFXOESA-N 0 2 227.573 1.900 50 30 BDEALN CCOC(=O)C(O)=C(C#N)c1nc(C)cs1 ZINC000003219999 170184029 /nfs/dbraw/zinc/18/40/29/170184029.db2.gz CQPQAHDNUJAXSP-ZETCQYMHSA-N 0 2 238.268 1.191 50 30 BDEALN CCOC(=O)[C@H](C#N)[C@H]1CCCCC1=O ZINC000038283808 170263944 /nfs/dbraw/zinc/26/39/44/170263944.db2.gz WGMZNOGLEGTNEA-RKDXNWHRSA-N 0 2 209.245 1.449 50 30 BDEALN COc1ccc(OC)c(C(O)=CC=O)c1 ZINC000101836418 175164173 /nfs/dbraw/zinc/16/41/73/175164173.db2.gz FHFZBORGXRBTDG-UHFFFAOYSA-N 0 2 208.213 1.476 50 30 BDEALN COc1ccc2c(c1)CCC(C=O)=C2O ZINC000001654192 175209704 /nfs/dbraw/zinc/20/97/04/175209704.db2.gz NTVKOYKLIKUWHM-SECBINFHSA-N 0 2 204.225 1.639 50 30 BDEALN C[C@@]1(C#N)CCC[N@H+](Cc2c[nH]nc2C(=O)[O-])C1 ZINC000670452153 487504545 /nfs/dbraw/zinc/50/45/45/487504545.db2.gz NBKGTTBCMMCFLS-LBPRGKRZSA-N 0 2 248.286 1.234 50 30 BDEALN C[C@@]1(C#N)CCC[N@@H+](Cc2c[nH]nc2C(=O)[O-])C1 ZINC000670452153 487504547 /nfs/dbraw/zinc/50/45/47/487504547.db2.gz NBKGTTBCMMCFLS-LBPRGKRZSA-N 0 2 248.286 1.234 50 30 BDEALN O=CC=C(O)c1ccc2c(c1)OCCO2 ZINC000101835625 582458115 /nfs/dbraw/zinc/45/81/15/582458115.db2.gz ASWCUCBRLNPBHW-UHFFFAOYSA-N 0 2 206.197 1.230 50 30 BDEALN Cc1ccc(NC(C#N)=C(N)C(C#N)C#N)cc1 ZINC000100252236 178359030 /nfs/dbraw/zinc/35/90/30/178359030.db2.gz YERRGYWQDGLNPD-HTMJNSLASA-N 0 2 237.266 1.582 50 30 BDEALN CC(C)(CO)/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000017424364 188106907 /nfs/dbraw/zinc/10/69/07/188106907.db2.gz LFUQGVMMWIATOD-WUXMJOGZSA-N 0 2 238.243 1.490 50 30 BDEALN Cc1c(C#N)c(=O)oc2cc(O)ccc12 ZINC000000058013 369353657 /nfs/dbraw/zinc/35/36/57/369353657.db2.gz GLGBPOSQDAZSIZ-UHFFFAOYSA-N 0 2 201.181 1.679 50 30 BDEALN C=CCNc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000005154547 384522382 /nfs/dbraw/zinc/52/23/82/384522382.db2.gz AGKCBNONKRGJRK-UHFFFAOYSA-N 0 2 242.282 1.354 50 30 BDEALN Cc1cc(=O)n(CC(C)C)c(O)c1C#N ZINC000100458985 384631987 /nfs/dbraw/zinc/63/19/87/384631987.db2.gz HTIHRQLBVBLYSO-UHFFFAOYSA-N 0 2 206.245 1.390 50 30 BDEALN N#CCCC[S@@](=O)c1ccc(O)cc1 ZINC000123416826 388732360 /nfs/dbraw/zinc/73/23/60/388732360.db2.gz UTZJCXUGFUMUAJ-AWEZNQCLSA-N 0 2 209.270 1.804 50 30 BDEALN CN(C)/C=C/C(=O)c1ccc(F)cc1O ZINC000034622933 172349971 /nfs/dbraw/zinc/34/99/71/172349971.db2.gz KSHPNEYOOPCWGC-AATRIKPKSA-N 0 2 209.220 1.789 50 30 BDEALN Cc1ccc2[nH+]c(/C(C#N)=N/[O-])[nH]c2c1 ZINC000013130099 188106404 /nfs/dbraw/zinc/10/64/04/188106404.db2.gz IPEUWXJGNKVUTC-NTEUORMPSA-N 0 2 200.201 1.573 50 30 BDEALN CC1(C)C(=O)NC(=O)[C@@H](C#N)[C@H]1c1ccccc1 ZINC000004751684 384081528 /nfs/dbraw/zinc/08/15/28/384081528.db2.gz AXFSGAGJHJHOBM-WDEREUQCSA-N 0 2 242.278 1.593 50 30 BDEALN Cn1[nH]c(-c2ccccc2)c(C=NO)c1=O ZINC000100271463 384631514 /nfs/dbraw/zinc/63/15/14/384631514.db2.gz CFXGSIYPHVPXOA-KPKJPENVSA-N 0 2 217.228 1.601 50 30 BDEALN Cc1nnc(NN=Cc2cccc(F)c2)[nH]c1=O ZINC000253532014 388610866 /nfs/dbraw/zinc/61/08/66/388610866.db2.gz ISBGGTIHUJXRHM-UHFFFAOYSA-N 0 2 247.233 1.471 50 30 BDEALN Cc1[nH][nH]c(=O)c1[C@@H](c1ccco1)C(C#N)C#N ZINC000100703254 168136920 /nfs/dbraw/zinc/13/69/20/168136920.db2.gz OMHMIRFZCTWHGZ-WDEREUQCSA-N 0 2 242.238 1.148 50 30 BDEALN CN(C)/C=C/C(=O)c1cc(F)cc(F)c1O ZINC000000140083 172349410 /nfs/dbraw/zinc/34/94/10/172349410.db2.gz QFRUJIKZHSPJTR-ONEGZZNKSA-N 0 2 227.210 1.928 50 30 BDEALN COc1cccc(-c2n[nH]c(CC#N)n2)c1 ZINC000053994820 175236589 /nfs/dbraw/zinc/23/65/89/175236589.db2.gz HYKHMFQZRUDMIZ-UHFFFAOYSA-N 0 2 214.228 1.546 50 30 BDEALN COC(=O)C(=NO)c1c[nH]c2ccccc12 ZINC000252606598 522745818 /nfs/dbraw/zinc/74/58/18/522745818.db2.gz GTPFAXDSMSVVGQ-UHFFFAOYSA-N 0 2 218.212 1.519 50 30 BDEALN Cn1c2ccccc2[nH+]c1C(C#N)=N[O-] ZINC000252628663 345558983 /nfs/dbraw/zinc/55/89/83/345558983.db2.gz SVFFZAWSUDKAQB-UHFFFAOYSA-N 0 2 200.201 1.275 50 30 BDEALN Cc1[nH][nH]c(=O)c1N=Nc1cccnc1Cl ZINC000012413078 188164374 /nfs/dbraw/zinc/16/43/74/188164374.db2.gz VAFUCSLCSRRSRJ-UHFFFAOYSA-N 0 2 237.650 1.009 50 30 BDEALN O=c1cnnc(NN=Cc2ccc(F)cc2)[nH]1 ZINC000003901913 183304657 /nfs/dbraw/zinc/30/46/57/183304657.db2.gz IWXVAICVSXYJKA-LFYBBSHMSA-N 0 2 233.206 1.162 50 30 BDEALN O=C(N=c1cccc[nH]1)c1ncccc1O ZINC000222106407 386037897 /nfs/dbraw/zinc/03/78/97/386037897.db2.gz VLXSBDIZYCORGD-KHPPLWFESA-N 0 2 215.212 1.430 50 30 BDEALN COCc1c(Cl)c(C)[nH]c(=O)c1C#N ZINC000000406608 388619713 /nfs/dbraw/zinc/61/97/13/388619713.db2.gz GREAUMWUPCCTKL-UHFFFAOYSA-N 0 2 212.636 1.355 50 30 BDEALN CCOC(=O)/C(=N\O)c1c[nH]c2ccccc21 ZINC000023467716 170181091 /nfs/dbraw/zinc/18/10/91/170181091.db2.gz SIUOJGYDGONQPU-KAMYIIQDSA-N 0 2 232.239 1.909 50 30 BDEALN C[C@H](C#N)CNC(=O)c1c(O)cc(F)cc1F ZINC000081791240 176553714 /nfs/dbraw/zinc/55/37/14/176553714.db2.gz AJPVGSBAVBWCTO-ZCFIWIBFSA-N 0 2 240.209 1.560 50 30 BDEALN O=[N+]([O-])c1ccc(O)c(C=Nc2cn[nH]n2)c1 ZINC000004396608 342861481 /nfs/dbraw/zinc/86/14/81/342861481.db2.gz IKXLRICQELFMHA-ONNFQVAWSA-N 0 2 233.187 1.169 50 30 BDEALN CCn1c2ccccc2[nH+]c1C(C#N)=N[O-] ZINC000252602985 345552699 /nfs/dbraw/zinc/55/26/99/345552699.db2.gz FNQGBDAGOWMUND-UHFFFAOYSA-N 0 2 214.228 1.758 50 30 BDEALN CCn1c2ccccc2nc1C(C#N)=NO ZINC000252602985 345552701 /nfs/dbraw/zinc/55/27/01/345552701.db2.gz FNQGBDAGOWMUND-UHFFFAOYSA-N 0 2 214.228 1.758 50 30 BDEALN C=C[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000195567549 347647253 /nfs/dbraw/zinc/64/72/53/347647253.db2.gz ZLVHBAQATQJPKJ-ZETCQYMHSA-N 0 2 236.227 1.605 50 30 BDEALN Cc1ccc(N/C(=N\O)c2nonc2N)c(C)c1 ZINC000013119791 361186422 /nfs/dbraw/zinc/18/64/22/361186422.db2.gz BUJIOZQBUOYEII-UHFFFAOYSA-N 0 2 247.258 1.517 50 30 BDEALN ON=C(C(=NO)c1ccoc1)c1ccoc1 ZINC000252609378 364012977 /nfs/dbraw/zinc/01/29/77/364012977.db2.gz HSTJRKKPDHBDGA-UHFFFAOYSA-N 0 2 220.184 1.929 50 30 BDEALN Cc1oc(C)c2c1C(=O)C=C/C(=N/O)C2=O ZINC000095482134 388776379 /nfs/dbraw/zinc/77/63/79/388776379.db2.gz ZEAUHFMQBMFRAI-GHXNOFRVSA-N 0 2 219.196 1.662 50 30 BDEALN O=C(N=c1[nH]ccs1)c1ncccc1O ZINC000104261457 410931010 /nfs/dbraw/zinc/93/10/10/410931010.db2.gz BRHQAEAJKCALRO-FPLPWBNLSA-N 0 2 221.241 1.492 50 30 BDEALN NC(=NO)C(=NO)c1nc2ccccc2s1 ZINC000252678897 526846390 /nfs/dbraw/zinc/84/63/90/526846390.db2.gz HIHRLZSGAOJULV-UHFFFAOYSA-N 0 2 236.256 1.221 50 30 BDEALN O=[N+]([O-])c1ccc(/C=N/O)c([N+](=O)[O-])c1 ZINC000017301509 342923266 /nfs/dbraw/zinc/92/32/66/342923266.db2.gz YVCGJBIQVLGPRJ-XBXARRHUSA-N 0 2 211.133 1.311 50 30 BDEALN CC(C)(C)NC(=O)/C(=N\O)c1ccccc1 ZINC000005157966 345048280 /nfs/dbraw/zinc/04/82/80/345048280.db2.gz NGHHIRJISZTSEO-UVTDQMKNSA-N 0 2 220.272 1.780 50 30 BDEALN C=CCn1c(=[NH2+])[n-]nc1SCC1(C)COC1 ZINC000336688238 350969418 /nfs/dbraw/zinc/96/94/18/350969418.db2.gz VSQHERYNHRMKLB-UHFFFAOYSA-N 0 2 240.332 1.005 50 30 BDEALN CC(=O)C(N=Nc1c(F)cccc1F)C(C)=O ZINC000000138650 188098955 /nfs/dbraw/zinc/09/89/55/188098955.db2.gz SPTWBFPLZLEYJA-UHFFFAOYSA-N 0 2 240.209 1.911 50 30 BDEALN CC1(C)C(=O)NC(=O)[C@H](C#N)[C@@H]1c1ccccc1 ZINC000004751689 384079509 /nfs/dbraw/zinc/07/95/09/384079509.db2.gz AXFSGAGJHJHOBM-MNOVXSKESA-N 0 2 242.278 1.593 50 30 BDEALN CC[C@H](CC#N)NC(=O)c1cc(C#N)ccc1O ZINC000408514553 384268430 /nfs/dbraw/zinc/26/84/30/384268430.db2.gz QRCMCFZNWRTBJH-SNVBAGLBSA-N 0 2 243.266 1.686 50 30 BDEALN CC(C)(C)OC(=O)N1CC[C@H](C#N)C(=O)C1 ZINC000094967037 384826086 /nfs/dbraw/zinc/82/60/86/384826086.db2.gz TZSKJTYCMOGQAE-MRVPVSSYSA-N 0 2 224.260 1.336 50 30 BDEALN COC(=O)/C(=N/O)c1c[nH]c2ccccc21 ZINC000084400881 384866883 /nfs/dbraw/zinc/86/68/83/384866883.db2.gz GTPFAXDSMSVVGQ-JLHYYAGUSA-N 0 2 218.212 1.519 50 30 in-vitro BDEALN ON=C(Cn1cccn1)c1ccccc1 ZINC000254750231 384973225 /nfs/dbraw/zinc/97/32/25/384973225.db2.gz JCFGIQDGEVEYRN-UHFFFAOYSA-N 0 2 201.229 1.762 50 30 BDEALN CCCN1c2ccccc2C(=NO)C1=O ZINC000254793731 388365878 /nfs/dbraw/zinc/36/58/78/388365878.db2.gz WUZACTGDMOXIHA-UHFFFAOYSA-N 0 2 204.229 1.622 50 30 BDEALN CC(=O)NS(=O)(=O)c1cc(C)oc1C ZINC000095989278 388800266 /nfs/dbraw/zinc/80/02/66/388800266.db2.gz GBYHKRXPZDLYFY-UHFFFAOYSA-N 0 2 217.246 1.562 50 30 BDEALN CCOC(=O)C(C#N)[C@H]1c2ccccc2NC1=O ZINC000095351895 170263977 /nfs/dbraw/zinc/26/39/77/170263977.db2.gz UEYHKBSBLUNTMT-MWLCHTKSSA-N 0 2 244.250 1.425 50 30 BDEALN CCOC(=O)[C@H](C#N)[C@H]1c2ccccc2NC1=O ZINC000095351895 170263978 /nfs/dbraw/zinc/26/39/78/170263978.db2.gz UEYHKBSBLUNTMT-MWLCHTKSSA-N 0 2 244.250 1.425 50 30 BDEALN CCOC(=O)[C@]12C[C@H]1/C(=N\O)c1ccccc1O2 ZINC000013719863 170286889 /nfs/dbraw/zinc/28/68/89/170286889.db2.gz FXCTZFMSAHZQTR-PFJVYOFESA-N 0 2 247.250 1.579 50 30 in-vitro BDEALN CC(=O)/C=C/c1cc([N+](=O)[O-])ccc1O ZINC000036372844 342824683 /nfs/dbraw/zinc/82/46/83/342824683.db2.gz FNXHBARMWISRHV-NSCUHMNNSA-N 0 2 207.185 1.903 50 30 BDEALN Cc1cc(=O)[nH]c(N=NC2CCCCC2)n1 ZINC000017354015 342924064 /nfs/dbraw/zinc/92/40/64/342924064.db2.gz VHMFWROFBFWIGM-UHFFFAOYSA-N 0 2 220.276 1.810 50 30 BDEALN CN(C)/C=C\C(=O)c1ccc(F)cc1O ZINC000205111656 347042703 /nfs/dbraw/zinc/04/27/03/347042703.db2.gz KSHPNEYOOPCWGC-WAYWQWQTSA-N 0 2 209.220 1.789 50 30 BDEALN Cc1[nH]c(=O)c(Br)cc1C#N ZINC000095097587 188318766 /nfs/dbraw/zinc/31/87/66/188318766.db2.gz MBXZGOJTKAEFBE-UHFFFAOYSA-N 0 2 213.034 1.730 50 30 BDEALN N#CC1CN(C(=O)OCc2ccccc2)CC1=O ZINC000066054976 181060903 /nfs/dbraw/zinc/06/09/03/181060903.db2.gz TUUPQWMVTFXWOW-LLVKDONJSA-N 0 2 244.250 1.348 50 30 BDEALN N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC1=O ZINC000066054976 181060904 /nfs/dbraw/zinc/06/09/04/181060904.db2.gz TUUPQWMVTFXWOW-LLVKDONJSA-N 0 2 244.250 1.348 50 30 BDEALN N#Cc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000002731822 181131507 /nfs/dbraw/zinc/13/15/07/181131507.db2.gz YIALWNWWJOVCJG-UWVGGRQHSA-N 0 2 234.280 1.346 50 30 BDEALN Cc1[nH][nH]c(=O)c1N=Nc1ccccc1F ZINC000008664971 372838320 /nfs/dbraw/zinc/83/83/20/372838320.db2.gz TWHKCIVZQXMPEL-UHFFFAOYSA-N 0 2 220.207 1.099 50 30 BDEALN C#CC[N@@H+](C)[C@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055358967 386171375 /nfs/dbraw/zinc/17/13/75/386171375.db2.gz TVZHHMGIGBJRME-LBPRGKRZSA-N 0 2 235.258 1.825 50 30 BDEALN C#CC[N@H+](C)[C@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055358967 386171380 /nfs/dbraw/zinc/17/13/80/386171380.db2.gz TVZHHMGIGBJRME-LBPRGKRZSA-N 0 2 235.258 1.825 50 30 BDEALN CC(C)NC(=O)/C(=N\O)c1ccccc1 ZINC000100297374 167035719 /nfs/dbraw/zinc/03/57/19/167035719.db2.gz LOFNXXPXVNERGA-RAXLEYEMSA-N 0 2 206.245 1.390 50 30 BDEALN CCOC(=O)[C@@H](C#N)CC(OCC)OCC ZINC000006758501 170244820 /nfs/dbraw/zinc/24/48/20/170244820.db2.gz AHKACZDKUNMFBD-SECBINFHSA-N 0 2 229.276 1.478 50 30 in-vitro BDEALN CCOC(=O)C(C#N)CC(OCC)OCC ZINC000006758501 170244821 /nfs/dbraw/zinc/24/48/21/170244821.db2.gz AHKACZDKUNMFBD-SECBINFHSA-N 0 2 229.276 1.478 50 30 in-vitro BDEALN CCOC(=O)[C@H](C#N)[C@@H]1CCCCC1=O ZINC000038283806 170264321 /nfs/dbraw/zinc/26/43/21/170264321.db2.gz WGMZNOGLEGTNEA-DTWKUNHWSA-N 0 2 209.245 1.449 50 30 BDEALN CCc1nc(CC(=O)N(CC#N)C2CC2)cs1 ZINC000058424143 522250183 /nfs/dbraw/zinc/25/01/83/522250183.db2.gz VPIJAKLHNUDDMR-UHFFFAOYSA-N 0 2 249.339 1.763 50 30 BDEALN N#CCC(=O)c1nc(C2OCCO2)cs1 ZINC000757124688 582499369 /nfs/dbraw/zinc/49/93/69/582499369.db2.gz NSUUHAMDESLHQL-UHFFFAOYSA-N 0 2 224.241 1.285 50 30 BDEALN N#CC=C(O)c1nc(C2OCCO2)cs1 ZINC000757124688 582499370 /nfs/dbraw/zinc/49/93/70/582499370.db2.gz NSUUHAMDESLHQL-UHFFFAOYSA-N 0 2 224.241 1.285 50 30 BDEALN Cc1cc(=O)oc2c3c(ccc12)OC/C3=N\O ZINC000000272366 344672672 /nfs/dbraw/zinc/67/26/72/344672672.db2.gz HNFICSMJKHNUDK-MDWZMJQESA-N 0 2 231.207 1.672 50 30 biogenic BDEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NN(C)C ZINC000006556349 180330931 /nfs/dbraw/zinc/33/09/31/180330931.db2.gz RETAYOCBNRUFPT-NTEUORMPSA-N 0 2 244.298 1.782 50 30 BDEALN CC1=NN(c2ccccc2)C(=O)C1C=NN(C)C ZINC000006556349 180330933 /nfs/dbraw/zinc/33/09/33/180330933.db2.gz RETAYOCBNRUFPT-NTEUORMPSA-N 0 2 244.298 1.782 50 30 BDEALN N#Cc1c[nH]c2ccc([N+](=O)[O-])cc2c1=O ZINC000012505452 188279474 /nfs/dbraw/zinc/27/94/74/188279474.db2.gz PZIXIFBGEDRCAM-UHFFFAOYSA-N 0 2 215.168 1.308 50 30 BDEALN [O-][n+]1c2c(nn1-c1ccccc1)/C(=N/O)CCC2 ZINC000018006225 188280695 /nfs/dbraw/zinc/28/06/95/188280695.db2.gz ZYNLIBFRCCLRLW-GXDHUFHOSA-N 0 2 244.254 1.020 50 30 BDEALN CSc1nc(SC)c(C#N)c(=O)[nH]1 ZINC000000337096 369381878 /nfs/dbraw/zinc/38/18/78/369381878.db2.gz VABZIQBBIOAIOS-UHFFFAOYSA-N 0 2 213.287 1.085 50 30 BDEALN COC(=O)/C(=N\O)c1c[nH]c2ccccc21 ZINC000016671177 384465015 /nfs/dbraw/zinc/46/50/15/384465015.db2.gz GTPFAXDSMSVVGQ-RAXLEYEMSA-N 0 2 218.212 1.519 50 30 BDEALN N#CC(C#N)=NNc1ccccc1[N+](=O)[O-] ZINC000004752104 384701516 /nfs/dbraw/zinc/70/15/16/384701516.db2.gz NKWOBFAONPVDDE-UHFFFAOYSA-N 0 2 215.172 1.410 50 30 BDEALN C#CC[N@@H+](C)[C@@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055413647 386171175 /nfs/dbraw/zinc/17/11/75/386171175.db2.gz UPDHNKBTCZSGOF-CYBMUJFWSA-N 0 2 247.294 1.694 50 30 BDEALN C#CC[N@H+](C)[C@@H](C(=O)[O-])c1cc(C)ccc1OC ZINC000055413647 386171180 /nfs/dbraw/zinc/17/11/80/386171180.db2.gz UPDHNKBTCZSGOF-CYBMUJFWSA-N 0 2 247.294 1.694 50 30 BDEALN C#CC[N@@H+](C)[C@@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055358970 386171758 /nfs/dbraw/zinc/17/17/58/386171758.db2.gz TVZHHMGIGBJRME-GFCCVEGCSA-N 0 2 235.258 1.825 50 30 BDEALN C#CC[N@H+](C)[C@@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055358970 386171763 /nfs/dbraw/zinc/17/17/63/386171763.db2.gz TVZHHMGIGBJRME-GFCCVEGCSA-N 0 2 235.258 1.825 50 30 BDEALN CCS(=O)(=O)Nc1cccc(C)c1C#N ZINC000130315269 387427328 /nfs/dbraw/zinc/42/73/28/387427328.db2.gz JPIRAWACWLUZGH-UHFFFAOYSA-N 0 2 224.285 1.628 50 30 BDEALN CCOC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC000004637550 170290801 /nfs/dbraw/zinc/29/08/01/170290801.db2.gz UCDROSIPSKGDQH-UHFFFAOYSA-N 0 2 238.268 1.557 50 30 BDEALN O=C1N/C(=N\O)c2c1cc(Cl)cc2Cl ZINC000016157416 342907304 /nfs/dbraw/zinc/90/73/04/342907304.db2.gz JASZYXMTBPVBCY-UHFFFAOYSA-N 0 2 231.038 1.873 50 30 BDEALN CCOc1cc(/C=N/O)cc([N+](=O)[O-])c1O ZINC000004819741 343273489 /nfs/dbraw/zinc/27/34/89/343273489.db2.gz ALHAIRVVIBXYHP-BJMVGYQFSA-N 0 2 226.188 1.507 50 30 BDEALN CSc1cc(=O)[nH]c(SC)c1C#N ZINC000040487564 350369331 /nfs/dbraw/zinc/36/93/31/350369331.db2.gz DHPVMJBTQQENEF-UHFFFAOYSA-N 0 2 212.299 1.690 50 30 BDEALN C=C(C)C[C@@H](C)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000186401201 353869021 /nfs/dbraw/zinc/86/90/21/353869021.db2.gz YOTVYHIKYBJCON-MRVPVSSYSA-N 0 2 243.270 1.694 50 30 BDEALN N#Cc1cc(Br)c(C2CC2)[nH]c1=O ZINC000029753766 181081488 /nfs/dbraw/zinc/08/14/88/181081488.db2.gz GAHGJKPNUCANQV-UHFFFAOYSA-N 0 2 239.072 1.886 50 30 BDEALN N/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004280847 181184975 /nfs/dbraw/zinc/18/49/75/181184975.db2.gz MFGATNXEAQDBJY-QDEBKDIKSA-N 0 2 205.044 1.992 50 30 BDEALN Cc1c(Br)c[nH]c(=O)c1C#N ZINC000031776923 372100942 /nfs/dbraw/zinc/10/09/42/372100942.db2.gz REOPINQMTRITRR-UHFFFAOYSA-N 0 2 213.034 1.318 50 30 BDEALN CCCN1c2ccccc2/C(=N/O)C1=O ZINC000100128848 169183291 /nfs/dbraw/zinc/18/32/91/169183291.db2.gz WUZACTGDMOXIHA-BENRWUELSA-N 0 2 204.229 1.622 50 30 BDEALN C=CCNc1nc2[nH]c(O)cc(=O)c2s1 ZINC000006620384 387592364 /nfs/dbraw/zinc/59/23/64/387592364.db2.gz APTYAKLBQSQKMX-UHFFFAOYSA-N 0 2 223.257 1.700 50 30 BDEALN COc1ccc(C(=NO)C(C)(C)O)cc1 ZINC000254306901 642709411 /nfs/dbraw/zinc/70/94/11/642709411.db2.gz CGEZMFBKMHEEFA-UHFFFAOYSA-N 0 2 209.245 1.644 50 30 BDEALN Cc1ccc(NC(C#N)=C(N)C(C#N)C#N)cc1 ZINC000100252231 178360250 /nfs/dbraw/zinc/36/02/50/178360250.db2.gz YERRGYWQDGLNPD-RNEAKCBISA-N 0 2 237.266 1.582 50 30 BDEALN O=C(C(=NO)c1ccccc1)N1CCCCC1 ZINC000254577199 398319562 /nfs/dbraw/zinc/31/95/62/398319562.db2.gz KWWZFTGKXYCQQT-UHFFFAOYSA-N 0 2 232.283 1.877 50 30 BDEALN N#CC(C(N)=S)C(=O)C1CCCCC1 ZINC000036636012 181054796 /nfs/dbraw/zinc/05/47/96/181054796.db2.gz DKHVKRAXKBRIAJ-QMMMGPOBSA-N 0 2 210.302 1.562 50 30 BDEALN N#C[C@H](C(N)=S)C(=O)C1CCCCC1 ZINC000036636012 181054797 /nfs/dbraw/zinc/05/47/97/181054797.db2.gz DKHVKRAXKBRIAJ-QMMMGPOBSA-N 0 2 210.302 1.562 50 30 BDEALN O=c1cnnc(NN=Cc2ccc(Cl)cc2)[nH]1 ZINC000003901910 183305745 /nfs/dbraw/zinc/30/57/45/183305745.db2.gz RDOHAJBNQDRZQV-LFYBBSHMSA-N 0 2 249.661 1.677 50 30 BDEALN C[C@@H](C#N)CNC(=O)c1c(O)cc(F)cc1F ZINC000081791242 384736614 /nfs/dbraw/zinc/73/66/14/384736614.db2.gz AJPVGSBAVBWCTO-LURJTMIESA-N 0 2 240.209 1.560 50 30 BDEALN Cc1[nH][nH]c(=O)c1[C@@H](c1ccco1)C(C#N)C#N ZINC000100703257 168136666 /nfs/dbraw/zinc/13/66/66/168136666.db2.gz OMHMIRFZCTWHGZ-GHMZBOCLSA-N 0 2 242.238 1.148 50 30 BDEALN COc1ccc2c(c1)CCC(C=O)=C2O ZINC000100066590 175209794 /nfs/dbraw/zinc/20/97/94/175209794.db2.gz NTVKOYKLIKUWHM-VIFPVBQESA-N 0 2 204.225 1.639 50 30 BDEALN Cc1cc(O)n(Cc2cccnc2)c(=O)c1C#N ZINC000016752915 178201067 /nfs/dbraw/zinc/20/10/67/178201067.db2.gz RAPNZYKJYGHHCU-UHFFFAOYSA-N 0 2 241.250 1.177 50 30 BDEALN N#CCc1ccc(N[C@@H]2SC(=O)NC2=O)cc1 ZINC000004054436 188275286 /nfs/dbraw/zinc/27/52/86/188275286.db2.gz CLTSPQXWKLFMKL-SNVBAGLBSA-N 0 2 247.279 1.474 50 30 BDEALN N#Cc1c(S)[nH]c(=O)cc1C(F)(F)F ZINC000006505196 181072902 /nfs/dbraw/zinc/07/29/02/181072902.db2.gz RECUJTRTRXDLFV-UHFFFAOYSA-N 0 2 220.175 1.554 50 30 BDEALN N#C[C@H]1CN(c2ccccc2Cl)C(=O)NC1=O ZINC000095704910 388784296 /nfs/dbraw/zinc/78/42/96/388784296.db2.gz VKRIEQIOXPMOJV-ZETCQYMHSA-N 0 2 249.657 1.536 50 30 BDEALN CCOC(=O)C(C#N)[C@H]1c2ccccc2NC1=O ZINC000095351894 170244846 /nfs/dbraw/zinc/24/48/46/170244846.db2.gz UEYHKBSBLUNTMT-GXSJLCMTSA-N 0 2 244.250 1.425 50 30 BDEALN CCOC(=O)[C@@H](C#N)[C@H]1c2ccccc2NC1=O ZINC000095351894 170244848 /nfs/dbraw/zinc/24/48/48/170244848.db2.gz UEYHKBSBLUNTMT-GXSJLCMTSA-N 0 2 244.250 1.425 50 30 BDEALN COc1cccc2c1[nH]cc(C#N)c2=O ZINC000015828979 175299914 /nfs/dbraw/zinc/29/99/14/175299914.db2.gz PPOYMBZZLRCTCT-UHFFFAOYSA-N 0 2 200.197 1.821 50 30 BDEALN Cc1nnc(NC(=O)C2(C#N)CCCC2)s1 ZINC000029847390 180429143 /nfs/dbraw/zinc/42/91/43/180429143.db2.gz FLPXBIBRVLQFIV-UHFFFAOYSA-N 0 2 236.300 1.869 50 30 BDEALN N#Cc1cnc(NNc2cccc(F)n2)nc1 ZINC000001395952 181162845 /nfs/dbraw/zinc/16/28/45/181162845.db2.gz JNLADFPSFPGBEN-UHFFFAOYSA-N 0 2 230.206 1.321 50 30 BDEALN COC1=CC(=O)/C(=N\O)c2ccccc21 ZINC000002527983 174012982 /nfs/dbraw/zinc/01/29/82/174012982.db2.gz VZDSXOWJTHNRGS-QXMHVHEDSA-N 0 2 203.197 1.435 50 30 BDEALN C[C@]1(C#N)CCC[N@H+](Cc2c[nH]nc2C(=O)[O-])C1 ZINC000670452152 487504198 /nfs/dbraw/zinc/50/41/98/487504198.db2.gz NBKGTTBCMMCFLS-GFCCVEGCSA-N 0 2 248.286 1.234 50 30 BDEALN C[C@]1(C#N)CCC[N@@H+](Cc2c[nH]nc2C(=O)[O-])C1 ZINC000670452152 487504204 /nfs/dbraw/zinc/50/42/04/487504204.db2.gz NBKGTTBCMMCFLS-GFCCVEGCSA-N 0 2 248.286 1.234 50 30 BDEALN N#Cc1ccc(O)c(I)c1 ZINC000044154171 344481996 /nfs/dbraw/zinc/48/19/96/344481996.db2.gz XAONDNGLTPLRKO-UHFFFAOYSA-N 0 2 245.019 1.868 50 30 BDEALN CCNC(N)=NC(=O)c1cc(Cl)ccc1O ZINC000006462981 346649301 /nfs/dbraw/zinc/64/93/01/346649301.db2.gz KKJHPQQJQNKHHG-UHFFFAOYSA-N 0 2 241.678 1.110 50 30 BDEALN N#Cc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000002731823 181130669 /nfs/dbraw/zinc/13/06/69/181130669.db2.gz YIALWNWWJOVCJG-VHSXEESVSA-N 0 2 234.280 1.346 50 30 BDEALN COC(=O)C(C#N)N=Nc1ccccc1F ZINC000252626825 364343894 /nfs/dbraw/zinc/34/38/94/364343894.db2.gz RGEXUIGJJIGQSM-UHFFFAOYSA-N 0 2 221.191 1.290 50 30 BDEALN O/N=C(/Cn1cccn1)c1ccccc1 ZINC000006337348 384150721 /nfs/dbraw/zinc/15/07/21/384150721.db2.gz JCFGIQDGEVEYRN-QBFSEMIESA-N 0 2 201.229 1.762 50 30 BDEALN Cc1nc(/C(N)=N/O)c(C(F)(F)F)o1 ZINC000004382911 397924323 /nfs/dbraw/zinc/92/43/23/397924323.db2.gz ATONOJGJQKELAH-UHFFFAOYSA-N 0 2 209.127 1.096 50 30 BDEALN CCOC(=O)C(O)=C(C#N)c1nc(C)cs1 ZINC000004926618 170183813 /nfs/dbraw/zinc/18/38/13/170183813.db2.gz CQPQAHDNUJAXSP-SSDOTTSWSA-N 0 2 238.268 1.191 50 30 BDEALN O=c1[nH]c(CS)nc(O)c1-c1ccccc1 ZINC000008691831 342802084 /nfs/dbraw/zinc/80/20/84/342802084.db2.gz UDUMXMPBCMPSPN-UHFFFAOYSA-N 0 2 234.280 1.572 50 30 BDEALN Cc1cc(=O)nc(NN=C[C@@H]2CC=CCC2)[nH]1 ZINC000012496185 342852641 /nfs/dbraw/zinc/85/26/41/342852641.db2.gz OSVTXCNZJBPEOQ-SEEODLKFSA-N 0 2 232.287 1.832 50 30 BDEALN Cc1cc(=O)[nH]c(N=NC[C@@H]2CC=CCC2)n1 ZINC000012496185 342852643 /nfs/dbraw/zinc/85/26/43/342852643.db2.gz OSVTXCNZJBPEOQ-SEEODLKFSA-N 0 2 232.287 1.832 50 30 BDEALN Cc1[nH]ncc1C(=O)Nc1cc(C#N)ccc1O ZINC000075093114 345840570 /nfs/dbraw/zinc/84/05/70/345840570.db2.gz BJWVDWSVEUOPIG-UHFFFAOYSA-N 0 2 242.238 1.548 50 30 BDEALN Cc1cccc(C)c1N/C(=N/O)c1nonc1N ZINC000003970597 179039994 /nfs/dbraw/zinc/03/99/94/179039994.db2.gz IZSWJWUMNMHCLW-UHFFFAOYSA-N 0 2 247.258 1.517 50 30 BDEALN N#CC(C(N)=S)C(=O)C1CCCCC1 ZINC000036636011 181062967 /nfs/dbraw/zinc/06/29/67/181062967.db2.gz DKHVKRAXKBRIAJ-MRVPVSSYSA-N 0 2 210.302 1.562 50 30 BDEALN N#C[C@@H](C(N)=S)C(=O)C1CCCCC1 ZINC000036636011 181062971 /nfs/dbraw/zinc/06/29/71/181062971.db2.gz DKHVKRAXKBRIAJ-MRVPVSSYSA-N 0 2 210.302 1.562 50 30 BDEALN Cc1ccsc1C=NNc1nnc(C)c(=O)[nH]1 ZINC000006210905 357188835 /nfs/dbraw/zinc/18/88/35/357188835.db2.gz UFWNZUOXPDKLFX-VZUCSPMQSA-N 0 2 249.299 1.289 50 30 BDEALN COc1cc(OC)c2[nH]cc(C#N)c(=O)c2c1 ZINC000100464090 384706824 /nfs/dbraw/zinc/70/68/24/384706824.db2.gz OBTACCPRZUTOOC-UHFFFAOYSA-N 0 2 230.223 1.829 50 30 BDEALN C=CCN1c2ccc(C)cc2/C(=N/O)C1=O ZINC000101252251 166351028 /nfs/dbraw/zinc/35/10/28/166351028.db2.gz QTIZOMOMTHOHFT-QBFSEMIESA-N 0 2 216.240 1.706 50 30 BDEALN COc1ccc(C(=O)/C(C)=N/O)cc1OC ZINC000096024106 175051832 /nfs/dbraw/zinc/05/18/32/175051832.db2.gz XWEFRSPTSHWIFV-KPKJPENVSA-N 0 2 223.228 1.737 50 30 BDEALN C[C@@H](Oc1cccnc1)c1ccc(C#N)c(=O)[nH]1 ZINC000008782260 176006607 /nfs/dbraw/zinc/00/66/07/176006607.db2.gz OOBFYYJQXHFEEK-SECBINFHSA-N 0 2 241.250 1.782 50 30 BDEALN O=C(N=c1cccc[nH]1)c1ncccc1O ZINC000103492975 592582879 /nfs/dbraw/zinc/58/28/79/592582879.db2.gz VLXSBDIZYCORGD-ZHACJKMWSA-N 0 2 215.212 1.430 50 30 BDEALN Oc1c(Cl)cccc1C=Nc1nnc[nH]1 ZINC000005995957 342772439 /nfs/dbraw/zinc/77/24/39/342772439.db2.gz RWLXNNTVECUSHB-NYYWCZLTSA-N 0 2 222.635 1.914 50 30 BDEALN NC(=N/O)/C(=N/O)c1nc2ccccc2s1 ZINC000006283601 181211493 /nfs/dbraw/zinc/21/14/93/181211493.db2.gz 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