smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(=O)C(=Cn1c2ccc(C)cc2[nH]c1=S)C(=O)OCC ZINC000008651974 204337483 /nfs/dbraw/zinc/33/74/83/204337483.db2.gz PAAFPUBFBJFOOY-LUAWRHEFSA-N 0 0 362.407 2.544 40 30 FFEBRN Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000016741142 204642289 /nfs/dbraw/zinc/64/22/89/204642289.db2.gz BRNCXVAKUDOUNM-PLDZJGDPSA-N 0 0 366.508 2.561 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 ZINC000032508254 204929313 /nfs/dbraw/zinc/92/93/13/204929313.db2.gz VNAFUGIGPYXIDZ-NHYXNVPJSA-N 0 0 366.508 2.705 40 30 FFEBRN CC(C)NC(=O)N1CCC[C@@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC000096229011 205859727 /nfs/dbraw/zinc/85/97/27/205859727.db2.gz VWKFNVMBATUAIP-HXUWFJFHSA-N 0 0 356.470 2.595 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C ZINC000101312880 205956969 /nfs/dbraw/zinc/95/69/69/205956969.db2.gz NKQUDKCPKGZFEQ-UICBKRPASA-N 0 0 366.508 2.705 40 30 FFEBRN CC(/C=C\c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](C[NH+]2CCCCC2)OC1=O ZINC000104331410 206000142 /nfs/dbraw/zinc/00/01/42/206000142.db2.gz XPVPXZXZCUMYNI-IRIYSUAMSA-N 0 0 362.386 2.884 40 30 FFEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000118936674 206105554 /nfs/dbraw/zinc/10/55/54/206105554.db2.gz UAELTFMDOIYQJQ-AMVBAISBSA-N 0 0 374.452 2.941 40 30 FFEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000118936685 206105867 /nfs/dbraw/zinc/10/58/67/206105867.db2.gz DASNFNKDVQBNIO-DZDRLISQSA-N 0 0 356.462 2.849 40 30 FFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1c(F)cccc1Cl)CC(=O)N2 ZINC000004944266 206183900 /nfs/dbraw/zinc/18/39/00/206183900.db2.gz GTBWTBVQZDPSIP-MRVPVSSYSA-N 0 0 363.801 2.762 40 30 FFEBRN COc1cc(CN=Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000005163148 206190473 /nfs/dbraw/zinc/19/04/73/206190473.db2.gz CGFFAWMZYPKVLU-VCHYOVAHSA-N 0 0 359.338 2.983 40 30 FFEBRN CCOc1cc(OC)c(C(=O)C=C(O)C(=O)OC)cc1Br ZINC000100027864 206222528 /nfs/dbraw/zinc/22/25/28/206222528.db2.gz IDDWWYQAOJGQGW-WDZFZDKYSA-N 0 0 359.172 2.654 40 30 FFEBRN CCOC[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O ZINC000218190436 206369402 /nfs/dbraw/zinc/36/94/02/206369402.db2.gz CKGXFOMIYWVMJF-IHRRRGAJSA-N 0 0 358.257 2.506 40 30 FFEBRN N#CCOc1ccccc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000409089086 263524174 /nfs/dbraw/zinc/52/41/74/263524174.db2.gz LSVAYLRQPMSLGO-OJNRTJSBSA-N 0 0 360.460 2.969 40 30 FFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccncc1 ZINC000409300796 263548442 /nfs/dbraw/zinc/54/84/42/263548442.db2.gz ACISEEWZMQTTNG-UHFFFAOYSA-N 0 0 357.211 2.999 40 30 FFEBRN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(Br)cc1)C31CC1 ZINC000001083650 506248243 /nfs/dbraw/zinc/24/82/43/506248243.db2.gz QMTDZAVNWVAJSX-MMNWFBIOSA-N 0 0 371.234 2.980 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 ZINC000032504494 506260024 /nfs/dbraw/zinc/26/00/24/506260024.db2.gz UNEGKNLCVJCBKL-NHYXNVPJSA-N 0 0 366.508 2.787 40 30 FFEBRN C=CCSC1=NN(C)[C@H]2NC3=C(C(=O)N12)C(C)(C)Cc1ccccc13 ZINC000032598483 506269683 /nfs/dbraw/zinc/26/96/83/506269683.db2.gz JFSFVIKIJJRXMU-QGZVFWFLSA-N 0 0 354.479 2.831 40 30 FFEBRN Cc1csc[n+]1C/C(=N\[O-])c1ccc(I)cc1 ZINC000016943219 507109175 /nfs/dbraw/zinc/10/91/75/507109175.db2.gz PGUULARDWFTZJP-WYMLVPIESA-O 0 0 359.212 2.827 40 30 FFEBRN N#Cc1ccc2[nH]c(CO[C@H]3CN(C(=O)c4ccccc4)C[C@H]3F)nc2c1 ZINC000096112056 508205828 /nfs/dbraw/zinc/20/58/28/508205828.db2.gz FPTKOIGLYUVOTG-QAPCUYQASA-N 0 0 364.380 2.814 40 30 biogenic,in-vitro FFEBRN N#Cc1ccc(N2C[C@@]3(CCN(C(=O)c4ccsc4)C3)CC2=O)cc1 ZINC000096238849 508211758 /nfs/dbraw/zinc/21/17/58/508211758.db2.gz PJJGIHXZSAGEPD-IBGZPJMESA-N 0 0 351.431 2.889 40 30 FFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313039 508241055 /nfs/dbraw/zinc/24/10/55/508241055.db2.gz NFLNFSLHTLPIAC-YTRIFDNDSA-N 0 0 366.508 2.561 40 30 FFEBRN C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N(CC)CC ZINC000226279063 509397187 /nfs/dbraw/zinc/39/71/87/509397187.db2.gz FGXYCGMFPCRIJK-UHFFFAOYSA-N 0 0 356.344 2.848 40 30 FFEBRN N#C[C@]1(N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252514961 509847802 /nfs/dbraw/zinc/84/78/02/509847802.db2.gz FNNGALRYOOUWSV-XHSDSOJGSA-N 0 0 350.802 2.640 40 30 FFEBRN CC(=O)Nc1ccc(Nc2cc(-c3ccncc3)nc(NCCO)n2)cc1 ZINC000328971691 511959559 /nfs/dbraw/zinc/95/95/59/511959559.db2.gz DSQJLVJSKLBHGV-UHFFFAOYSA-N 0 0 364.409 2.716 40 30 FFEBRN C/N=C1/S/C(=C\c2cc(Br)cc(OC)c2O)C(=O)N1C ZINC000408853208 513094449 /nfs/dbraw/zinc/09/44/49/513094449.db2.gz ZSLYSONQLYJCPR-FZBBFINZSA-N 0 0 357.229 2.695 40 30 FFEBRN CCOc1cc(/C=N/NC(N)=S)ccc1OCc1ccccc1C#N ZINC000408976842 513096676 /nfs/dbraw/zinc/09/66/76/513096676.db2.gz UGHOVHHALCYWNG-SRZZPIQSSA-N 0 0 354.435 2.703 40 30 FFEBRN N#CCOc1ccccc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O ZINC000409138221 513099344 /nfs/dbraw/zinc/09/93/44/513099344.db2.gz ZOTBKTNXMMUCLX-VBKFSLOCSA-N 0 0 363.398 2.989 40 30 FFEBRN CC(=O)Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409357617 513101726 /nfs/dbraw/zinc/10/17/26/513101726.db2.gz JNRZVTGBRZOEDS-UHFFFAOYSA-N 0 0 357.753 2.563 40 30 FFEBRN C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225033017 518817679 /nfs/dbraw/zinc/81/76/79/518817679.db2.gz JOQXLVJPWLJFTP-UHFFFAOYSA-N 0 0 363.351 2.884 40 30 FFEBRN CCOC(=O)C1=C(C)NC(=Cc2ccc3c(c2)OCC(C)(C)CO3)C1=O ZINC000225370325 520479552 /nfs/dbraw/zinc/47/95/52/520479552.db2.gz DZEXJKNFQLMRQG-RIYZIHGNSA-N 0 0 357.406 2.834 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2C(C)(C)CC)c2ccc(F)cc2)CC1 ZINC000020140014 203864819 /nfs/dbraw/zinc/86/48/19/203864819.db2.gz GDFKYLDYPZTFAV-SFHVURJKSA-N 0 0 372.492 2.850 40 30 FFEBRN CO[C@@H]1C=CC(=O)[C@@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)O1 ZINC000001589063 204013765 /nfs/dbraw/zinc/01/37/65/204013765.db2.gz BSMULYPUCAQMJS-RBUKOAKNSA-N 0 0 358.415 2.863 40 30 FFEBRN Cc1ccc(S(=O)(=O)N/N=C/c2nnsc2-c2ccccc2)cc1 ZINC000004265456 204129563 /nfs/dbraw/zinc/12/95/63/204129563.db2.gz QMISPZYBAHWOKD-GZTJUZNOSA-N 0 0 358.448 2.826 40 30 FFEBRN CC(N=Nc1ncnc(N)c1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000005446992 204210142 /nfs/dbraw/zinc/21/01/42/204210142.db2.gz WJTNAAYPGUMFDF-REZTVBANSA-N 0 0 351.164 2.566 40 30 FFEBRN Cc1ccc(OCCOCCOc2ccc(/C=N/NC(N)=S)cc2)cc1 ZINC000006213439 204240614 /nfs/dbraw/zinc/24/06/14/204240614.db2.gz FMQDQUBYOLXFCG-KGENOOAVSA-N 0 0 373.478 2.637 40 30 FFEBRN COc1ccc([C@]2(C)NC(=O)N(N=Cc3ccc(F)c(F)c3)C2=O)cc1 ZINC000036748325 204387472 /nfs/dbraw/zinc/38/74/72/204387472.db2.gz QJNTZZCFQRDXSF-FWOHHPOZSA-N 0 0 359.332 2.775 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCC ZINC000004944630 206185546 /nfs/dbraw/zinc/18/55/46/206185546.db2.gz QRSWHTSBBLWLEI-ZDUSSCGKSA-N 0 0 371.462 2.931 40 30 FFEBRN COc1ccc([C@H]2c3c(N)nc(N)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010339094 206279425 /nfs/dbraw/zinc/27/94/25/206279425.db2.gz JGQUUGWKFCIYIU-CQSZACIVSA-N 0 0 365.437 2.850 40 30 FFEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)C2(C#N)C#N)cc1 ZINC000218163853 206368971 /nfs/dbraw/zinc/36/89/71/206368971.db2.gz ARCRRCFZVYYDQH-MSOLQXFVSA-N 0 0 366.398 2.697 40 30 FFEBRN O=C[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218187037 206369250 /nfs/dbraw/zinc/36/92/50/206369250.db2.gz XFKTYRPAPSMLMI-XOKHGSTOSA-N 0 0 364.806 2.824 40 30 FFEBRN N#CCc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1 ZINC000222580513 132277033 /nfs/dbraw/zinc/27/70/33/132277033.db2.gz JYUIWLSJJXKIOF-UHFFFAOYSA-N 0 0 369.446 2.935 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2OC)cc1OC ZINC000005408870 263340932 /nfs/dbraw/zinc/34/09/32/263340932.db2.gz YEBYJFWZNGAIKL-QGZVFWFLSA-N 0 0 369.373 2.578 40 30 FFEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@H]2CCCO2)CC1 ZINC000019016161 263373419 /nfs/dbraw/zinc/37/34/19/263373419.db2.gz COMWSTBXLJZEKY-QGZVFWFLSA-N 0 0 368.481 2.734 40 30 FFEBRN C#CCN1C(=O)S/C(=C/c2cc(OC)c(O)cc2Br)C1=O ZINC000409045735 263519256 /nfs/dbraw/zinc/51/92/56/263519256.db2.gz HNHHVXOLLFHMPW-WUXMJOGZSA-N 0 0 368.208 2.833 40 30 FFEBRN Cc1cc(C)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c1C#N ZINC000409412454 263557913 /nfs/dbraw/zinc/55/79/13/263557913.db2.gz LPDQTLOROVLZAE-UHFFFAOYSA-N 0 0 365.311 2.874 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 ZINC000032504498 506260198 /nfs/dbraw/zinc/26/01/98/506260198.db2.gz UNEGKNLCVJCBKL-YTRIFDNDSA-N 0 0 366.508 2.787 40 30 FFEBRN COc1cc(/C=N/n2cnc3ccccc3c2=O)c(Br)cc1O ZINC000002776554 506291297 /nfs/dbraw/zinc/29/12/97/506291297.db2.gz FMPIERONGKDFKK-UFWORHAWSA-N 0 0 374.194 2.755 40 30 FFEBRN CCNC(=S)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000006205752 506471127 /nfs/dbraw/zinc/47/11/27/506471127.db2.gz NOHHYXNWJYBEGA-YBFXNURJSA-N 0 0 358.423 2.992 40 30 FFEBRN C=CCNC(=O)CCc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 ZINC000008267383 506637321 /nfs/dbraw/zinc/63/73/21/506637321.db2.gz BPTYOJVZOLWRPE-MRXNPFEDSA-N 0 0 372.490 2.961 40 30 FFEBRN Cc1ccccc1C(=O)Oc1ccc(C=NNc2nc(O)cs2)cc1 ZINC000020418438 507219211 /nfs/dbraw/zinc/21/92/11/507219211.db2.gz LKDMJGKIARPERB-VXLYETTFSA-N 0 0 353.403 2.767 40 30 FFEBRN Cc1csc2nc(C)c(/C=N/NS(=O)(=O)c3cc(C)ccc3C)n12 ZINC000023219801 507338747 /nfs/dbraw/zinc/33/87/47/507338747.db2.gz NQUILCVAGITMHV-CAOOACKPSA-N 0 0 362.480 2.942 40 30 FFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309447 508241139 /nfs/dbraw/zinc/24/11/39/508241139.db2.gz FXOPUXZFUCLJMD-YTRIFDNDSA-N 0 0 366.508 2.561 40 30 FFEBRN COc1cccc(/C=N/N=C2/C(=O)Nc3ccc(Br)cc32)c1O ZINC000083290829 508243936 /nfs/dbraw/zinc/24/39/36/508243936.db2.gz ZXHXASXTUHNWNL-QGMBQPNBSA-N 0 0 374.194 2.939 40 30 FFEBRN Cc1occc1C(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1 ZINC000248055053 509227441 /nfs/dbraw/zinc/22/74/41/509227441.db2.gz YIXSLEBHLRSQSZ-QGZVFWFLSA-N 0 0 362.389 2.760 40 30 FFEBRN Cc1ccc(/N=C2\c3ccccc3N(CN3CCN(C)CC3)C2=O)cc1C ZINC000408718393 513092862 /nfs/dbraw/zinc/09/28/62/513092862.db2.gz WODDQMRMMMYZHV-XTQSDGFTSA-N 0 0 362.477 2.976 40 30 FFEBRN C#CCOc1c(Br)cc(C=O)cc1I ZINC000408852737 513094504 /nfs/dbraw/zinc/09/45/04/513094504.db2.gz VXJSEKGVIPKAHE-UHFFFAOYSA-N 0 0 364.964 2.878 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](OCC2CCOCC2)CS3)c1 ZINC000575403394 518213096 /nfs/dbraw/zinc/21/30/96/518213096.db2.gz JVPFZMUMHRSVFQ-GOSISDBHSA-N 0 0 372.490 2.702 40 30 FFEBRN Cc1cnccc1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294864 518559225 /nfs/dbraw/zinc/55/92/25/518559225.db2.gz VPRYGOJZHAFMMW-HXUWFJFHSA-N 0 0 371.448 2.949 40 30 FFEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224749567 518814198 /nfs/dbraw/zinc/81/41/98/518814198.db2.gz BUJMAGVJSGRLBH-UHFFFAOYSA-N 0 0 362.363 2.705 40 30 FFEBRN CCN1/C(=N/Cc2ccncc2)SC[C@]1(O)c1ccc(OC)c(OC)c1 ZINC000020608696 521508968 /nfs/dbraw/zinc/50/89/68/521508968.db2.gz NBTUNFDOPUEBMQ-UQNFDQQLSA-N 0 0 373.478 2.869 40 30 FFEBRN Oc1ccccc1/C=N\CCOCCOCC/N=C\c1ccccc1O ZINC000017968965 526369701 /nfs/dbraw/zinc/36/97/01/526369701.db2.gz DVPLVNRQOUXQGN-BMJUYKDLSA-N 0 0 356.422 2.669 40 30 FFEBRN Cc1noc(C)c1CN1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 ZINC000306128399 571319391 /nfs/dbraw/zinc/31/93/91/571319391.db2.gz GZJPWYTZHPJLTF-GOSISDBHSA-N 0 0 363.421 2.823 40 30 FFEBRN N#CCCN1C(=O)[C@@]2(CCC#N)CCCC[C@]2(O)N=C1c1ccccc1 ZINC000001611221 204013094 /nfs/dbraw/zinc/01/30/94/204013094.db2.gz QVFHXGFEIQBMLG-VQTJNVASSA-N 0 0 350.422 2.742 40 30 FFEBRN CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000004803403 204164783 /nfs/dbraw/zinc/16/47/83/204164783.db2.gz UJCIAYKVFFBSLE-FJCZRMHDSA-N 0 0 364.457 2.757 40 30 in-vitro FFEBRN C=CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000004538168 204146124 /nfs/dbraw/zinc/14/61/24/204146124.db2.gz SCYMYXTZOKUKOO-HAUXJGJXSA-N 0 0 350.874 2.596 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 ZINC000036638597 205019950 /nfs/dbraw/zinc/01/99/50/205019950.db2.gz AOXKYAADJHMDHQ-NRLKNGLESA-N 0 0 366.508 2.643 40 30 FFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 ZINC000036638595 205020161 /nfs/dbraw/zinc/02/01/61/205020161.db2.gz AOXKYAADJHMDHQ-MQSIFZDRSA-N 0 0 366.508 2.643 40 30 FFEBRN C#CCOC(=O)c1ccccc1-c1nn2c(nnc2C(F)(F)F)s1 ZINC000073642784 205031999 /nfs/dbraw/zinc/03/19/99/205031999.db2.gz CEGLBOLXOSSTEK-UHFFFAOYSA-N 0 0 352.297 2.662 40 30 FFEBRN N#Cc1cccc(N2C[C@@]3(CCN(C(=O)c4ccsc4)C3)CC2=O)c1 ZINC000096238897 205860229 /nfs/dbraw/zinc/86/02/29/205860229.db2.gz BCNWJPLHZZLMDD-IBGZPJMESA-N 0 0 351.431 2.889 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C ZINC000101309892 205957630 /nfs/dbraw/zinc/95/76/30/205957630.db2.gz KRSNXWFYRSSFDA-WTIFFKHKSA-N 0 0 366.508 2.705 40 30 FFEBRN Cc1cc(CN=Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1 ZINC000005447292 206195282 /nfs/dbraw/zinc/19/52/82/206195282.db2.gz IDGMVEGBYYRCQP-ZVBGSRNCSA-N 0 0 351.370 2.821 40 30 FFEBRN N#C[C@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218607405 206371487 /nfs/dbraw/zinc/37/14/87/206371487.db2.gz YSUXMOJVPFRMHW-PMPSAXMXSA-N 0 0 350.802 2.640 40 30 FFEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(N)C#N)cc1 ZINC000218117316 206367310 /nfs/dbraw/zinc/36/73/10/206367310.db2.gz QNSADAPKWAPAFK-BRWVUGGUSA-N 0 0 362.838 2.509 40 30 FFEBRN CCOC(=O)COc1ccc(/C=N/NCc2ccccc2OC)cc1OC ZINC000020762954 263382463 /nfs/dbraw/zinc/38/24/63/263382463.db2.gz SBAWLDQIHXLUEP-CIAFOILYSA-N 0 0 372.421 2.769 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2cccc(C)c2C)C(=O)NC1=S ZINC000408967668 263512378 /nfs/dbraw/zinc/51/23/78/263512378.db2.gz WOQWTLMKZICVJP-FOWTUZBSSA-N 0 0 365.458 2.907 40 30 FFEBRN C#CCOc1ccc2ccccc2c1/C=C1\SC(NC(C)=O)=NC1=O ZINC000409025086 263517690 /nfs/dbraw/zinc/51/76/90/263517690.db2.gz LIGWVVUEBMRDOI-BOPFTXTBSA-N 0 0 350.399 2.958 40 30 FFEBRN COc1cc2c(cc1C=NN1C(=S)N=NC1c1ccccc1)OCO2 ZINC000409062085 263521893 /nfs/dbraw/zinc/52/18/93/263521893.db2.gz NDTBIGBVYCQNFR-GIJQJNRQSA-N 0 0 354.391 2.853 40 30 FFEBRN CCOC(=O)C1C(C)(C)C(=NNS(=O)(=O)c2ccc(C)cc2)C1(C)C ZINC000001710080 506268488 /nfs/dbraw/zinc/26/84/88/506268488.db2.gz WTPSIPHJVSFWAR-UHFFFAOYSA-N 0 0 366.483 2.875 40 30 FFEBRN CCNC(=S)N/N=C/c1ccccc1OCC(=O)Nc1ccc(C)cc1 ZINC000033792798 506363289 /nfs/dbraw/zinc/36/32/89/506363289.db2.gz UYIJRHNJLRAKDH-CIAFOILYSA-N 0 0 370.478 2.830 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OC)c(Br)c1 ZINC000006205736 506471108 /nfs/dbraw/zinc/47/11/08/506471108.db2.gz PJKYZQDXZDVKCX-GIDUJCDVSA-N 0 0 350.669 2.929 40 30 FFEBRN C=CCNC(=S)N/N=C/c1c(-c2ccccc2)nc2sc(C)nn12 ZINC000041074147 506490987 /nfs/dbraw/zinc/49/09/87/506490987.db2.gz VCTCUGRIFCMAIJ-VCHYOVAHSA-N 0 0 356.480 2.750 40 30 FFEBRN COc1ccc(/N=C2\SC(CC(N)=O)C(=O)N2Cc2ccccc2)cc1 ZINC000020248006 507214826 /nfs/dbraw/zinc/21/48/26/507214826.db2.gz KKTKJTTUSYLWMJ-BSBNDGSWSA-N 0 0 369.446 2.702 40 30 FFEBRN C=CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1CC=C ZINC000059139892 507494740 /nfs/dbraw/zinc/49/47/40/507494740.db2.gz ZWYXXZLGPLVXNM-UHFFFAOYSA-N 0 0 356.447 2.579 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 ZINC000101309325 508241105 /nfs/dbraw/zinc/24/11/05/508241105.db2.gz ZHRHMSXBYWSJRA-NHYXNVPJSA-N 0 0 366.508 2.705 40 30 FFEBRN COC(=O)[C@@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F ZINC000103543906 508317607 /nfs/dbraw/zinc/31/76/07/508317607.db2.gz FWURRLSPMZESBJ-GSVOUGTGSA-N 0 0 354.975 2.985 40 30 FFEBRN N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N(C[C@H]1CCOC1)C1CC1 ZINC000156486422 508428599 /nfs/dbraw/zinc/42/85/99/508428599.db2.gz FPFGAPRATZKTAB-LLVKDONJSA-N 0 0 374.384 2.767 40 30 FFEBRN COc1ccc(Cn2nc(OCc3cccc(OC)c3)c(C#N)c2N)cc1 ZINC000225848279 509391670 /nfs/dbraw/zinc/39/16/70/509391670.db2.gz KPPMNNVPPJNNDF-UHFFFAOYSA-N 0 0 364.405 2.981 40 30 FFEBRN C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCCC1 ZINC000226278430 509396428 /nfs/dbraw/zinc/39/64/28/509396428.db2.gz LVDBPDBPJZSTMV-UHFFFAOYSA-N 0 0 354.328 2.602 40 30 FFEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])c(Br)cc1O ZINC000409122159 513098976 /nfs/dbraw/zinc/09/89/76/513098976.db2.gz ZZVZCGHDXLYCRW-FRKPEAEDSA-N 0 0 367.159 2.913 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](Oc2cccnc2)CS3)c1 ZINC000575402365 518212291 /nfs/dbraw/zinc/21/22/91/518212291.db2.gz BODQOHBDWJONQA-QGZVFWFLSA-N 0 0 351.431 2.732 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](OCc2cccnc2)CS3)c1 ZINC000575403301 518212825 /nfs/dbraw/zinc/21/28/25/518212825.db2.gz HPZRPBACKAVWRI-SFHVURJKSA-N 0 0 365.458 2.870 40 30 FFEBRN Cn1cnc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c1 ZINC000585294976 518559180 /nfs/dbraw/zinc/55/91/80/518559180.db2.gz XAISUMQKCDGJGD-SFHVURJKSA-N 0 0 360.425 2.557 40 30 FFEBRN CC(C)(C)c1ccc(C(=O)O/N=C(/c2nonc2N)N2CCCCC2)cc1 ZINC000005481538 519020907 /nfs/dbraw/zinc/02/09/07/519020907.db2.gz CPUFMCXWIHWJON-QJOMJCCJSA-N 0 0 371.441 2.954 40 30 FFEBRN COc1cc(OC)c(OC)cc1/C=N\N1CCN(Cc2ccccc2)CC1 ZINC000015938941 522820481 /nfs/dbraw/zinc/82/04/81/522820481.db2.gz ISEYRRUPUMHJJR-JCMHNJIXSA-N 0 0 369.465 2.864 40 30 FFEBRN N#CCCNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1CC1CC1 ZINC000096037696 526462527 /nfs/dbraw/zinc/46/25/27/526462527.db2.gz AVDMOEYMQZHJLN-UHFFFAOYSA-N 0 0 364.453 2.599 40 30 FFEBRN CC1=C(NNC2C(=O)c3ccccc3C2=O)C(=O)[C@H](c2ccccc2)[C@H]1C ZINC001554504429 1075624174 /nfs/dbraw/zinc/62/41/74/1075624174.db2.gz LFPFWATWFZAGFU-SJCJKPOMSA-N 0 0 360.413 2.805 40 30 FFEBRN CC1=C(C)C(=NOS(=O)(=O)c2ccc(Br)cc2)C=CC1=O ZINC000003074630 204076519 /nfs/dbraw/zinc/07/65/19/204076519.db2.gz TWXUVZBDYZMFHO-SSZFMOIBSA-N 0 0 370.224 2.986 40 30 FFEBRN CC(=O)OCC1=C(COC(C)=O)C(=O)c2cc3ccccc3cc2C1=O ZINC000005639786 204219897 /nfs/dbraw/zinc/21/98/97/204219897.db2.gz CIOPYFODBOVMEK-UHFFFAOYSA-N 0 0 352.342 2.642 40 30 FFEBRN C=CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000007946232 204311716 /nfs/dbraw/zinc/31/17/16/204311716.db2.gz YLQBWOPAVCYEPM-CPNJWEJPSA-N 0 0 360.435 2.881 40 30 FFEBRN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3ccc(F)c(F)c3)C2=O)cc1 ZINC000036748327 204387629 /nfs/dbraw/zinc/38/76/29/204387629.db2.gz QJNTZZCFQRDXSF-VMHWHBCQSA-N 0 0 359.332 2.775 40 30 FFEBRN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1CC ZINC000016741119 204641325 /nfs/dbraw/zinc/64/13/25/204641325.db2.gz ZZKLTXOGZYBTEF-NERIXLHVSA-N 0 0 366.508 2.569 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 ZINC000032504496 204928931 /nfs/dbraw/zinc/92/89/31/204928931.db2.gz UNEGKNLCVJCBKL-UICBKRPASA-N 0 0 366.508 2.787 40 30 FFEBRN COCc1nn2c(ncc3c2ccn(CCS)c3=O)c1-c1ccccc1 ZINC000040396376 205068789 /nfs/dbraw/zinc/06/87/89/205068789.db2.gz KYOKBYDJGFLXQV-UHFFFAOYSA-N 0 0 366.446 2.787 40 30 FFEBRN CCOC(=O)N[C@H](n1cncn1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000048520664 205164253 /nfs/dbraw/zinc/16/42/53/205164253.db2.gz ZPIREQVTBCVXDS-ZCFIWIBFSA-N 0 0 370.200 2.694 40 30 FFEBRN CCOC(=O)N[C@@H](n1cncn1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000048520665 205164285 /nfs/dbraw/zinc/16/42/85/205164285.db2.gz ZPIREQVTBCVXDS-LURJTMIESA-N 0 0 370.200 2.694 40 30 FFEBRN N#Cc1ccc(N2C[C@]3(CCN(C(=O)Cc4ccccc4)C3)CC2=O)cc1 ZINC000096238820 205860503 /nfs/dbraw/zinc/86/05/03/205860503.db2.gz KWTWFGNFJCIXON-JOCHJYFZSA-N 0 0 359.429 2.756 40 30 FFEBRN COc1ccccc1OCC(=O)Nc1sc2c(c1C#N)CCN(C)C2 ZINC000001225032 206144346 /nfs/dbraw/zinc/14/43/46/206144346.db2.gz MUJMBSFCSYODPH-UHFFFAOYSA-N 0 0 357.435 2.634 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000005446293 206196112 /nfs/dbraw/zinc/19/61/12/206196112.db2.gz WCIXCOCCCMEJTH-GOSISDBHSA-N 0 0 365.385 2.746 40 30 FFEBRN O=C1Sc2ccc(S(=O)(=O)N=C3C=CC(=O)C=C3)c3cccc1c23 ZINC000005610812 206197605 /nfs/dbraw/zinc/19/76/05/206197605.db2.gz HYHBGAVXEMKUJJ-UHFFFAOYSA-N 0 0 355.396 2.911 40 30 FFEBRN N#C[C@@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218607489 206371482 /nfs/dbraw/zinc/37/14/82/206371482.db2.gz YSUXMOJVPFRMHW-OWCLPIDISA-N 0 0 350.802 2.640 40 30 FFEBRN C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCCCC1 ZINC000226278914 132374882 /nfs/dbraw/zinc/37/48/82/132374882.db2.gz NAVRAKSPPZZEAS-UHFFFAOYSA-N 0 0 354.328 2.968 40 30 FFEBRN C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc1OC ZINC000004992975 263337787 /nfs/dbraw/zinc/33/77/87/263337787.db2.gz CLPKWEPXTYEYSZ-RVDMUPIBSA-N 0 0 370.405 2.664 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000025548007 263388847 /nfs/dbraw/zinc/38/88/47/263388847.db2.gz UWMKPWKZGHRUQC-SKLDZSLWSA-N 0 0 358.478 2.831 40 30 FFEBRN C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccccn2)C=C1C ZINC000030881417 263391073 /nfs/dbraw/zinc/39/10/73/263391073.db2.gz CQWZQQZKISLYHS-FHWLQOOXSA-N 0 0 367.493 2.806 40 30 biogenic,in-vitro FFEBRN O=[N+]([O-])c1cc2c(cc1/C=N\c1ccc(N3CCOCC3)cc1)OCO2 ZINC000408931589 263507780 /nfs/dbraw/zinc/50/77/80/263507780.db2.gz NPSPKCHJGSUPLO-ODLFYWEKSA-N 0 0 355.350 2.911 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(OC)cc2OC)C1=O ZINC000409148190 263534641 /nfs/dbraw/zinc/53/46/41/263534641.db2.gz XRIGPWUKMOMVIQ-YRNVUSSQSA-N 0 0 367.199 2.545 40 30 FFEBRN C#CCn1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c2ccccc21 ZINC000004450971 506376800 /nfs/dbraw/zinc/37/68/00/506376800.db2.gz RWNAFTFRTHSRJM-UHFFFAOYSA-N 0 0 361.405 2.929 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccco1 ZINC000015107746 507020608 /nfs/dbraw/zinc/02/06/08/507020608.db2.gz RIWHHPGYXMRLRB-MRXNPFEDSA-N 0 0 357.362 2.513 40 30 FFEBRN CCCOC1(NS(=O)(=O)c2ccc(F)cc2)C(C)=CC(=O)C=C1C ZINC000016807603 507106932 /nfs/dbraw/zinc/10/69/32/507106932.db2.gz LGTKJLQBMFPJLR-UHFFFAOYSA-N 0 0 353.415 2.702 40 30 FFEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC#N ZINC000020823710 507235802 /nfs/dbraw/zinc/23/58/02/507235802.db2.gz WRGOWGVLMSNLSX-VCHYOVAHSA-N 0 0 371.309 2.860 40 30 FFEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(Br)c2)cc1 ZINC000057588774 507290565 /nfs/dbraw/zinc/29/05/65/507290565.db2.gz LVXSTAAGBVGHNW-CXUHLZMHSA-N 0 0 369.240 2.776 40 30 FFEBRN C=CCN1C(=O)CCCC12CCN(C(=O)Cc1ccc(OC)cc1)CC2 ZINC000096158602 508209101 /nfs/dbraw/zinc/20/91/01/508209101.db2.gz KJPPDPIYXXOENV-UHFFFAOYSA-N 0 0 356.466 2.797 40 30 FFEBRN C=CCN1CC[C@]2(CN(C(=O)C3CC=CC3)C[C@H]2c2ccccc2)C1=O ZINC000096201902 508210230 /nfs/dbraw/zinc/21/02/30/508210230.db2.gz BKUUKPORTNBDGD-SIKLNZKXSA-N 0 0 350.462 2.983 40 30 FFEBRN CCCCCOc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1OC ZINC000097940132 508230263 /nfs/dbraw/zinc/23/02/63/508230263.db2.gz AIZPCDRWOQCUQP-YRNVUSSQSA-N 0 0 361.394 2.885 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101311994 508241209 /nfs/dbraw/zinc/24/12/09/508241209.db2.gz IIJHTVDNQDWORU-KRGDBVFUSA-N 0 0 366.508 2.643 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 ZINC000101309327 508241227 /nfs/dbraw/zinc/24/12/27/508241227.db2.gz ZHRHMSXBYWSJRA-WPIBOPBSSA-N 0 0 366.508 2.705 40 30 FFEBRN CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000222848812 509323831 /nfs/dbraw/zinc/32/38/31/509323831.db2.gz SRPRUVKUVDRQQC-UHFFFAOYSA-N 0 0 371.462 2.816 40 30 FFEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)COC ZINC000225642844 509381694 /nfs/dbraw/zinc/38/16/94/509381694.db2.gz HBYFUTQLFZHCFK-HZSPNIEDSA-N 0 0 358.257 2.506 40 30 FFEBRN CCCS(=O)(=O)Nc1ccc(C(=O)N2CCCC(C)(C)[C@@H]2C#N)cc1 ZINC000277561264 510966197 /nfs/dbraw/zinc/96/61/97/510966197.db2.gz PJYAEZFGBWHEMY-INIZCTEOSA-N 0 0 363.483 2.993 40 30 FFEBRN COc1ccc(C(=O)ON=C2CCN(C(C)=O)CC2)cc1Br ZINC000408613621 513089892 /nfs/dbraw/zinc/08/98/92/513089892.db2.gz YXKXZWFJQXFIGA-UHFFFAOYSA-N 0 0 369.215 2.613 40 30 FFEBRN C=CCOc1cccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1 ZINC000408627362 513090500 /nfs/dbraw/zinc/09/05/00/513090500.db2.gz ZOVCVIBUKOIEAB-UHFFFAOYSA-N 0 0 360.435 2.900 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)cc2C)C(=O)NC1=S ZINC000408962808 513095577 /nfs/dbraw/zinc/09/55/77/513095577.db2.gz VKJHNRPTMGQXPQ-FOWTUZBSSA-N 0 0 365.458 2.907 40 30 FFEBRN COC(=O)COc1ccc(C=NN2C(=S)N=NC2c2ccccc2)cc1 ZINC000409055144 513098277 /nfs/dbraw/zinc/09/82/77/513098277.db2.gz CWSVOSSGQKNNMD-YBFXNURJSA-N 0 0 368.418 2.668 40 30 FFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C)n(C)c2C)C1=O ZINC000409083146 513098512 /nfs/dbraw/zinc/09/85/12/513098512.db2.gz SAASSWJBUYKPCI-LCYFTJDESA-N 0 0 362.451 2.600 40 30 FFEBRN CC(=O)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409347173 513101843 /nfs/dbraw/zinc/10/18/43/513101843.db2.gz MMOITJZWGKMCSQ-UHFFFAOYSA-N 0 0 357.753 2.563 40 30 FFEBRN C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000575420405 518215856 /nfs/dbraw/zinc/21/58/56/518215856.db2.gz HOBGZKLEZRTCEV-KRWDZBQOSA-N 0 0 371.524 2.564 40 30 FFEBRN Cn1ccc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)n1 ZINC000585293293 518556808 /nfs/dbraw/zinc/55/68/08/518556808.db2.gz DYWSYYOQLRYVIJ-INIZCTEOSA-N 0 0 365.466 2.646 40 30 FFEBRN C=CCNC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000224418757 518934491 /nfs/dbraw/zinc/93/44/91/518934491.db2.gz MLSKMJCZEUWAFW-UHFFFAOYSA-N 0 0 358.463 2.732 40 30 FFEBRN COc1ccc(CN=Nc2nnc(SCc3ccccc3)n2N)cc1 ZINC000020247915 523450429 /nfs/dbraw/zinc/45/04/29/523450429.db2.gz WNENLFDMNQFDIR-YBFXNURJSA-N 0 0 354.439 2.739 40 30 FFEBRN CN(/N=C/c1nc(/C=N\N(C)c2ccccn2)ccc1O)c1ccccn1 ZINC000017189251 523771865 /nfs/dbraw/zinc/77/18/65/523771865.db2.gz AOMWJYYZXINVIA-BQGZOASHSA-N 0 0 361.409 2.518 40 30 FFEBRN N#Cc1nnc2c3c(nn2c1N)nnc(-c1ccccc1)c3-c1ccccc1 ZINC000001036825 203975042 /nfs/dbraw/zinc/97/50/42/203975042.db2.gz PKAWCURQHRTMDI-UHFFFAOYSA-N 0 0 364.372 2.855 40 30 FFEBRN CC[C@H](C#N)N(Cc1cccc(CN(C(C)=O)[C@@H](C#N)CC)c1)C(C)=O ZINC000001647938 204015879 /nfs/dbraw/zinc/01/58/79/204015879.db2.gz UOONXSFQZJSYHA-WOJBJXKFSA-N 0 0 354.454 2.988 40 30 FFEBRN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005800281 204225514 /nfs/dbraw/zinc/22/55/14/204225514.db2.gz HSZXRSVFPWWVTD-PXAZEXFGSA-N 0 0 355.365 2.785 40 30 FFEBRN CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@H]2O ZINC000035457258 204285248 /nfs/dbraw/zinc/28/52/48/204285248.db2.gz VBZYLQJSPMDPOO-VQOKRXFTSA-N 0 0 362.510 2.967 40 30 biogenic,in-vitro FFEBRN CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000089212867 205292971 /nfs/dbraw/zinc/29/29/71/205292971.db2.gz HBLAYEBRAVDDJK-OAHLLOKOSA-N 0 0 350.440 2.731 40 30 FFEBRN Cc1ccc(C)c(NC(=O)/C(=N/NC(N)=S)[C@H](C#N)c2ccccc2)c1 ZINC000104280067 205998988 /nfs/dbraw/zinc/99/89/88/205998988.db2.gz TWLKLEPGFUUZIZ-UBJVEFMGSA-N 0 0 365.462 2.739 40 30 FFEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2cccnc2)cc1 ZINC000000808059 206134742 /nfs/dbraw/zinc/13/47/42/206134742.db2.gz PBOAJJSLIHEDLW-QGZVFWFLSA-N 0 0 366.373 2.747 40 30 FFEBRN CC[C@@H](C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001355065 206147654 /nfs/dbraw/zinc/14/76/54/206147654.db2.gz AKDBSEYAUWGDNA-LLVKDONJSA-N 0 0 357.435 2.884 40 30 FFEBRN CCOc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)c(C#N)cc2c1 ZINC000001354868 206148435 /nfs/dbraw/zinc/14/84/35/206148435.db2.gz TVQHZGJBXYHIHR-MRXNPFEDSA-N 0 0 371.462 2.892 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000005445575 206195406 /nfs/dbraw/zinc/19/54/06/206195406.db2.gz SUXICDVSLJNVOW-KRWDZBQOSA-N 0 0 369.348 2.577 40 30 FFEBRN COc1ccc(/C=N/NC(=S)Nc2ccc(OC)c(OC)c2)cc1O ZINC000006320127 206202956 /nfs/dbraw/zinc/20/29/56/206202956.db2.gz KYQXIJRNFFJVKV-VCHYOVAHSA-N 0 0 361.423 2.739 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1 ZINC000013121671 206300840 /nfs/dbraw/zinc/30/08/40/206300840.db2.gz QYFOEYSFSMODLM-QGZVFWFLSA-N 0 0 352.390 2.615 40 30 FFEBRN COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c(OC)c1 ZINC000019138835 206324127 /nfs/dbraw/zinc/32/41/27/206324127.db2.gz IYVOFCLYQHURBQ-KRWDZBQOSA-N 0 0 353.374 2.878 40 30 FFEBRN C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000019946311 206327726 /nfs/dbraw/zinc/32/77/26/206327726.db2.gz QODRRHOPGLPPNM-UHFFFAOYSA-N 0 0 358.463 2.801 40 30 FFEBRN N#C[C@@]1(CO)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218502281 206370254 /nfs/dbraw/zinc/37/02/54/206370254.db2.gz PAXUACGNGUBZNW-IXDOHACOSA-N 0 0 365.813 2.921 40 30 FFEBRN Cc1cccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000220126889 206398053 /nfs/dbraw/zinc/39/80/53/206398053.db2.gz UDBRZTUHVHEUGO-OAHLLOKOSA-N 0 0 371.462 2.854 40 30 FFEBRN COc1ccc(COc2nn(Cc3ccc(OC)cc3)c(N)c2C#N)cc1 ZINC000225848305 206503970 /nfs/dbraw/zinc/50/39/70/206503970.db2.gz KWVSTSASOMDOTL-UHFFFAOYSA-N 0 0 364.405 2.981 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C ZINC000032506682 506260360 /nfs/dbraw/zinc/26/03/60/506260360.db2.gz YAIUEQOOISCNKR-XMDRHCPOSA-N 0 0 366.508 2.643 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 ZINC000032508256 506262005 /nfs/dbraw/zinc/26/20/05/506262005.db2.gz VNAFUGIGPYXIDZ-YTRIFDNDSA-N 0 0 366.508 2.705 40 30 FFEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000032639380 506273659 /nfs/dbraw/zinc/27/36/59/506273659.db2.gz AVKIGGRLQQATAR-WPIBOPBSSA-N 0 0 366.508 2.821 40 30 FFEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C ZINC000032639383 506274036 /nfs/dbraw/zinc/27/40/36/506274036.db2.gz AVKIGGRLQQATAR-YTRIFDNDSA-N 0 0 366.508 2.821 40 30 FFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OC ZINC000003575001 506343101 /nfs/dbraw/zinc/34/31/01/506343101.db2.gz CGKNQAXUHVUPAR-LICLKQGHSA-N 0 0 354.815 2.670 40 30 FFEBRN C=CCN1C(=O)/C(=C\c2cccn2-c2cccc(C)c2)C(=O)NC1=S ZINC000009260146 506687015 /nfs/dbraw/zinc/68/70/15/506687015.db2.gz SXLBMIVXSKIXBX-VBKFSLOCSA-N 0 0 351.431 2.598 40 30 FFEBRN C=CCN(c1ccc(C(=O)N2CCc3ccccc32)cc1)S(C)(=O)=O ZINC000013669949 506948962 /nfs/dbraw/zinc/94/89/62/506948962.db2.gz GHCXYNVTNQRKPD-UHFFFAOYSA-N 0 0 356.447 2.842 40 30 FFEBRN Cc1ccc(C)c(NC(=O)/C(=N\NC(N)=S)[C@@H](C#N)c2ccccc2)c1 ZINC000017191866 507119327 /nfs/dbraw/zinc/11/93/27/507119327.db2.gz TWLKLEPGFUUZIZ-ADSWHHSESA-N 0 0 365.462 2.739 40 30 FFEBRN COCCCNC(=S)NCCCNc1nc2ccc(C)cc2cc1C#N ZINC000020151227 507212613 /nfs/dbraw/zinc/21/26/13/507212613.db2.gz HODRFVZYEKNOAW-UHFFFAOYSA-N 0 0 371.510 2.718 40 30 FFEBRN CC1(c2ccccc2)CC(/C(CN2CCSCC2)=N/NC(N)=S)C1 ZINC000020528640 507225362 /nfs/dbraw/zinc/22/53/62/507225362.db2.gz XBSKJQPBPIJWDI-CAPFRKAQSA-N 0 0 362.568 2.592 40 30 FFEBRN N#CC1=C([O-])N=C2Nc3ccccc3N2C12CC[NH+](Cc1ccccc1)CC2 ZINC000020673379 507231673 /nfs/dbraw/zinc/23/16/73/507231673.db2.gz BZCFCDMPMGNTGV-QGZVFWFLSA-N 0 0 371.444 2.989 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299349 508241037 /nfs/dbraw/zinc/24/10/37/508241037.db2.gz KQTIDLDDQCRDPU-YXEAAEFPSA-N 0 0 372.899 2.597 40 30 FFEBRN C[C@@H]1[C@@]2(C#N)C(=N)O[C@]1(C)O[C@@H](c1ccc([N+](=O)[O-])cc1)C2(C#N)C#N ZINC000102716147 508282890 /nfs/dbraw/zinc/28/28/90/508282890.db2.gz BCTAXDDPLMJABR-MSMFTSAESA-N 0 0 351.322 2.569 40 30 FFEBRN COc1cccc([C@H]2O[C@@]3(C)OC(=N)[C@](C#N)([C@H]3C)C2(C#N)C#N)c1OC ZINC000102716192 508282971 /nfs/dbraw/zinc/28/29/71/508282971.db2.gz JSIXCCUXPRCOEI-JKIJHMCWSA-N 0 0 366.377 2.678 40 30 FFEBRN CCCS(=O)(=O)Nc1ccc(C(=O)N2CCCC(C)(C)[C@H]2C#N)cc1 ZINC000277561266 510966266 /nfs/dbraw/zinc/96/62/66/510966266.db2.gz PJYAEZFGBWHEMY-MRXNPFEDSA-N 0 0 363.483 2.993 40 30 FFEBRN COC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1 ZINC000408932725 513095408 /nfs/dbraw/zinc/09/54/08/513095408.db2.gz YWDVTENCQBACAU-KGENOOAVSA-N 0 0 354.406 2.826 40 30 FFEBRN CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)OC ZINC000408914007 513095913 /nfs/dbraw/zinc/09/59/13/513095913.db2.gz WYWURMKPOMOYCQ-ODLFYWEKSA-N 0 0 373.365 2.991 40 30 FFEBRN C=CCN(Cc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000224468061 518776719 /nfs/dbraw/zinc/77/67/19/518776719.db2.gz AWJUIEKYIQLGJQ-UHFFFAOYSA-N 0 0 358.463 2.765 40 30 FFEBRN C=CCNC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000224055688 518934545 /nfs/dbraw/zinc/93/45/45/518934545.db2.gz ZKYIPFZNFWLDTE-UHFFFAOYSA-N 0 0 360.435 2.720 40 30 FFEBRN CC[C@@]1(C#CCN2C(=O)c3ccccc3C2=O)C=CC2(CC1)OCCO2 ZINC000005105724 203829183 /nfs/dbraw/zinc/82/91/83/203829183.db2.gz GJVQYKKOPWDBSO-HXUWFJFHSA-N 0 0 351.402 2.776 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCCO3 ZINC000001354931 204001460 /nfs/dbraw/zinc/00/14/60/204001460.db2.gz WLKZPZXCBHPBJS-UHFFFAOYSA-N 0 0 355.419 2.592 40 30 FFEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C ZINC000005516120 204211792 /nfs/dbraw/zinc/21/17/92/204211792.db2.gz FSJBRAVKEVQARD-BREGNPSQSA-N 0 0 372.899 2.660 40 30 FFEBRN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)O2 ZINC000005068196 204189845 /nfs/dbraw/zinc/18/98/45/204189845.db2.gz OIUQJVXWKRBEHP-ASZQFPGMSA-N 0 0 365.349 2.960 40 30 FFEBRN COc1cc(/C(C)=N/n2c(C)cc(C)c(C#N)c2=O)cc(OC)c1OC ZINC000005212300 204198585 /nfs/dbraw/zinc/19/85/85/204198585.db2.gz MVBWVYGEHLRTSB-FYJGNVAPSA-N 0 0 355.394 2.635 40 30 FFEBRN COC(=O)[C@]1(C)CCC[C@]2(C)C3=CC(=O)[C@]4(C(C)C)O[C@@H]4[C@]3(O)CC[C@@H]12 ZINC000033935260 204975617 /nfs/dbraw/zinc/97/56/17/204975617.db2.gz ABKTWBMMVOBXFC-JNPGQTHHSA-N 0 0 362.466 2.800 40 30 FFEBRN COc1cccc(C=Nc2ccccc2C2CNC(=S)N=N2)c1OC ZINC000054363829 205200121 /nfs/dbraw/zinc/20/01/21/205200121.db2.gz ISDDRUXJXBZVFW-VXLYETTFSA-N 0 0 354.435 2.636 40 30 FFEBRN CCNC(=S)NCCCNc1nc2ccc(OCC)cc2cc1C#N ZINC000020151200 206330129 /nfs/dbraw/zinc/33/01/29/206330129.db2.gz FLDGZEYSVPSVOS-UHFFFAOYSA-N 0 0 357.483 2.791 40 30 FFEBRN COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218154026 206366790 /nfs/dbraw/zinc/36/67/90/206366790.db2.gz NIVOSQLITCKFAG-CEXWTWQISA-N 0 0 371.414 2.511 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218366016 206370681 /nfs/dbraw/zinc/37/06/81/206370681.db2.gz LFFVDKQMSSURFX-ZIFCJYIRSA-N 0 0 373.405 2.838 40 30 FFEBRN CC[C@@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000225871293 132286888 /nfs/dbraw/zinc/28/68/88/132286888.db2.gz UUCGGBMCXUPPJM-CQSZACIVSA-N 0 0 367.453 2.968 40 30 FFEBRN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000024203299 132374139 /nfs/dbraw/zinc/37/41/39/132374139.db2.gz AZXVYSAHTQQBHH-UHFFFAOYSA-N 0 0 354.341 2.568 40 30 FFEBRN CCCCCCCCC(=O)c1c(=O)cc(/C=N\NC(N)=S)oc1OC ZINC000104186803 222352463 /nfs/dbraw/zinc/35/24/63/222352463.db2.gz JSXMWMDEGVWBGJ-ODLFYWEKSA-N 0 0 367.471 2.749 40 30 FFEBRN C/N=C1/S/C(=C/c2cc(OC)c(OC)cc2Br)C(=O)N1C ZINC000408929776 263508214 /nfs/dbraw/zinc/50/82/14/263508214.db2.gz NZUBAJLHWGSAHR-VQGSKFNHSA-N 0 0 371.256 2.998 40 30 FFEBRN Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2CCc3cc(F)ccc3O2)cc1 ZINC000065748882 506356646 /nfs/dbraw/zinc/35/66/46/506356646.db2.gz SRYHEPKRXGABEM-SJLPKXTDSA-N 0 0 366.410 2.594 40 30 in-vitro FFEBRN C=CCOc1cc(Br)c(/C=N/NC(=S)NCC)cc1OC ZINC000033651695 506362470 /nfs/dbraw/zinc/36/24/70/506362470.db2.gz JEANEOHVWXLXPC-RQZCQDPDSA-N 0 0 372.288 2.840 40 30 FFEBRN O=C(c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)N1CCC[C@@H](O)C1 ZINC000012224574 506837453 /nfs/dbraw/zinc/83/74/53/506837453.db2.gz YJCYTNWQAJYHTN-OAQYLSRUSA-N 0 0 371.440 2.869 40 30 FFEBRN Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000016741144 507105134 /nfs/dbraw/zinc/10/51/34/507105134.db2.gz BRNCXVAKUDOUNM-WTIYMYMHSA-N 0 0 366.508 2.561 40 30 FFEBRN CCOc1ccc2nc(Nc3nc(C)c(CC#N)c(=O)[nH]3)nc(C)c2c1 ZINC000020673278 507231621 /nfs/dbraw/zinc/23/16/21/507231621.db2.gz CEGPXGWJPBKBQA-UHFFFAOYSA-N 0 0 350.382 2.538 40 30 FFEBRN COc1ccccc1N1CCO[C@@H]1c1cn(Cc2cccc(C#N)c2)nn1 ZINC000216763388 509263711 /nfs/dbraw/zinc/26/37/11/509263711.db2.gz SUKZVVZDCWENAT-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN COc1ccc(NC(=O)[C@@](C)(C#N)c2ccc(Cl)cc2)cc1C(N)=O ZINC000225961087 509393135 /nfs/dbraw/zinc/39/31/35/509393135.db2.gz VPFUCTPAWNTVBZ-SFHVURJKSA-N 0 0 357.797 2.867 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](OCc2ccccn2)CS3)c1 ZINC000575403031 518212232 /nfs/dbraw/zinc/21/22/32/518212232.db2.gz HSEWZVRHQKCQBP-GOSISDBHSA-N 0 0 365.458 2.870 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](OCC2CCOCC2)CS3)c1 ZINC000575403397 518212876 /nfs/dbraw/zinc/21/28/76/518212876.db2.gz JVPFZMUMHRSVFQ-SFHVURJKSA-N 0 0 372.490 2.702 40 30 FFEBRN COc1ccc(O)c(C=NNc2nnc(SCc3ccccn3)[nH]2)c1 ZINC000005930193 524723313 /nfs/dbraw/zinc/72/33/13/524723313.db2.gz VSBPJDIEBFUQIP-GIJQJNRQSA-N 0 0 356.411 2.652 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)[C@H](O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@H]1C2 ZINC000514288080 560035590 /nfs/dbraw/zinc/03/55/90/560035590.db2.gz NJXOESIYMRITAI-GBGYDQAPSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN N#Cc1ccccc1CN1Cc2ccnn2C[C@H](CNc2ccccn2)C1 ZINC000306125035 571319402 /nfs/dbraw/zinc/31/94/02/571319402.db2.gz CFEPCFUUCFDRJB-QGZVFWFLSA-N 0 0 358.449 2.894 40 30 FFEBRN CCOC(=O)CSc1ccc2c(c1C#N)C(=O)c1ccccc1C2=O ZINC000003845260 204111667 /nfs/dbraw/zinc/11/16/67/204111667.db2.gz ZPOUZYARNLVJEU-UHFFFAOYSA-N 0 0 351.383 2.989 40 30 FFEBRN CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@H]2O ZINC000035457255 204285134 /nfs/dbraw/zinc/28/51/34/204285134.db2.gz VBZYLQJSPMDPOO-ZMFHJSQCSA-N 0 0 362.510 2.967 40 30 biogenic,in-vitro FFEBRN O=C1Nc2ccccc2/C1=N\NC(=S)NC1C2CC3CC(C2)CC1C3 ZINC000017140352 204650785 /nfs/dbraw/zinc/65/07/85/204650785.db2.gz JTKOHQHAQOCCRY-UHFFFAOYSA-N 0 0 354.479 2.632 40 30 FFEBRN COc1ccc2ncc(S(=O)(=O)c3ccc(C#N)cc3)c(OC)c2c1 ZINC000072332524 205512138 /nfs/dbraw/zinc/51/21/38/205512138.db2.gz BLHPRAJHTCSLCL-UHFFFAOYSA-N 0 0 354.387 2.956 40 30 FFEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@@]2(O)C(=O)CO ZINC000118927091 206104058 /nfs/dbraw/zinc/10/40/58/206104058.db2.gz OYOTUJJSZZYQPO-YWUYUPJPSA-N 0 0 364.457 2.759 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCCC1)OCCO3 ZINC000001354941 206148818 /nfs/dbraw/zinc/14/88/18/206148818.db2.gz BAVJTQOMGFSAAX-UHFFFAOYSA-N 0 0 369.446 2.982 40 30 FFEBRN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000005408876 206195721 /nfs/dbraw/zinc/19/57/21/206195721.db2.gz MQKFSVOZEQUNRN-MEDUHNTESA-N 0 0 372.808 2.694 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218366171 206369705 /nfs/dbraw/zinc/36/97/05/206369705.db2.gz LFFVDKQMSSURFX-JENIJYKNSA-N 0 0 373.405 2.838 40 30 FFEBRN N#C[C@@]1(CO)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218502419 206370376 /nfs/dbraw/zinc/37/03/76/206370376.db2.gz PAXUACGNGUBZNW-YESZJQIVSA-N 0 0 365.813 2.921 40 30 FFEBRN C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2cccnc2)C=C1C ZINC000030881408 263390983 /nfs/dbraw/zinc/39/09/83/263390983.db2.gz PPYZRNBYWRCENN-UFYCRDLUSA-N 0 0 367.493 2.806 40 30 biogenic,in-vitro FFEBRN CC(C)CCS(=O)(=O)OCCCCOS(=O)(=O)CCC(C)C ZINC000073408341 263424781 /nfs/dbraw/zinc/42/47/81/263424781.db2.gz KEPYZDUMSFZPSX-UHFFFAOYSA-N 0 0 358.522 2.552 40 30 FFEBRN CCOC(=O)Cn1c(C)c(C=NN2C(=S)N=NC2CC)c2ccccc21 ZINC000408854720 263501794 /nfs/dbraw/zinc/50/17/94/263501794.db2.gz AONGFAHCDBMUPK-VXLYETTFSA-N 0 0 371.466 2.838 40 30 FFEBRN COc1ccc2c(c1)OCC/C2=N\OC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000032131512 506233804 /nfs/dbraw/zinc/23/38/04/506233804.db2.gz TXLNKJDCDOWONK-KNTRCKAVSA-N 0 0 356.334 2.876 40 30 FFEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OC ZINC000007945947 506605634 /nfs/dbraw/zinc/60/56/34/506605634.db2.gz APHDHQZGWHOSKE-VCHYOVAHSA-N 0 0 368.842 2.978 40 30 FFEBRN N=C1NC(N=Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc21 ZINC000016806052 507106725 /nfs/dbraw/zinc/10/67/25/507106725.db2.gz OXWCUTBQKHKZBC-UHFFFAOYSA-N 0 0 364.390 2.633 40 30 FFEBRN Cc1occc1C(=O)N1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 ZINC000248055049 509227539 /nfs/dbraw/zinc/22/75/39/509227539.db2.gz YIXSLEBHLRSQSZ-KRWDZBQOSA-N 0 0 362.389 2.760 40 30 FFEBRN COc1ccccc1N1CCO[C@@H]1c1cn(Cc2ccc(C#N)cc2)nn1 ZINC000216763504 509263763 /nfs/dbraw/zinc/26/37/63/509263763.db2.gz AUCDTOQJFNHALX-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)O3 ZINC000230107039 509431989 /nfs/dbraw/zinc/43/19/89/509431989.db2.gz BITFKDUCQOBZDL-AGLUTPHVSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN C=CCNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl ZINC000408701966 513091428 /nfs/dbraw/zinc/09/14/28/513091428.db2.gz IGOQQEUHVQNGDC-UHFFFAOYSA-N 0 0 356.875 2.676 40 30 FFEBRN C#CCOc1c(CC=C)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC ZINC000409091355 513098773 /nfs/dbraw/zinc/09/87/73/513098773.db2.gz PPZTYYFUBQNZRE-LFIBNONCSA-N 0 0 370.430 2.542 40 30 FFEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C#N)c(OC)c1 ZINC000409373914 513101771 /nfs/dbraw/zinc/10/17/71/513101771.db2.gz WVHQHAQFGWRJOF-WSDLNYQXSA-N 0 0 368.462 2.964 40 30 FFEBRN COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409341641 513101934 /nfs/dbraw/zinc/10/19/34/513101934.db2.gz FEVOXSXEGWOAEY-UHFFFAOYSA-N 0 0 374.740 2.555 40 30 FFEBRN C/C=C/C(=O)CCN1CCN(CCC(=O)/C=C/c2ccc(OC)cc2)CC1 ZINC000390823121 518507764 /nfs/dbraw/zinc/50/77/64/518507764.db2.gz SWMQIRXYQSQZFP-SALQQRKASA-N 0 0 370.493 2.821 40 30 FFEBRN C=CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1(F)CC1)C2 ZINC000585107554 518542934 /nfs/dbraw/zinc/54/29/34/518542934.db2.gz ZNYITTGIJFCGJW-HXUWFJFHSA-N 0 0 352.413 2.808 40 30 FFEBRN CCOC(=O)C=C(NNc1ncccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000016682238 520433143 /nfs/dbraw/zinc/43/31/43/520433143.db2.gz AJEBUPSDJCMQQV-QGOAFFKASA-N 0 0 373.325 2.667 40 30 FFEBRN COc1cc(/C=N/OCc2ccc(C(N)=O)cc2)ccc1OC(F)F ZINC000025005186 521999390 /nfs/dbraw/zinc/99/93/90/521999390.db2.gz HFTZGBQGKIJLHU-ZVBGSRNCSA-N 0 0 350.321 2.946 40 30 FFEBRN COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cc(OC)ccc2OC)c1 ZINC000006282958 525785512 /nfs/dbraw/zinc/78/55/12/525785512.db2.gz WOCPISROZMYACX-KRWDZBQOSA-N 0 0 369.373 2.578 40 30 FFEBRN N/C(=N\O)c1ccc(OCCCCCOc2ccc(/C(N)=N/O)cc2)cc1 ZINC000006092591 526806481 /nfs/dbraw/zinc/80/64/81/526806481.db2.gz UVADNHMLTJNGDH-UHFFFAOYSA-N 0 0 372.425 2.504 40 30 in-vitro FFEBRN N#Cc1ccccc1CN1Cc2ccnn2C[C@@H](CNc2ccccn2)C1 ZINC000306125034 571319436 /nfs/dbraw/zinc/31/94/36/571319436.db2.gz CFEPCFUUCFDRJB-KRWDZBQOSA-N 0 0 358.449 2.894 40 30 FFEBRN C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000096229970 203819134 /nfs/dbraw/zinc/81/91/34/203819134.db2.gz XARBNWJBERAGCT-SFHVURJKSA-N 0 0 366.458 2.548 40 30 FFEBRN COc1ccc2c(c1OC)C1=C(C2=O)c2cc3c(cc2CCN1)OCO3 ZINC000005518856 204213812 /nfs/dbraw/zinc/21/38/12/204213812.db2.gz MKHRAWDXJGOQHG-UHFFFAOYSA-N 0 0 351.358 2.643 40 30 FFEBRN CC1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)c2cccnc2)N1 ZINC000005296647 204201785 /nfs/dbraw/zinc/20/17/85/204201785.db2.gz XMWNTXNDTXNADR-JTQLQIEISA-N 0 0 373.228 2.825 40 30 FFEBRN N#CC(=C(NNC(N)=S)C(=O)Nc1cccc(Cl)c1)c1ccccc1 ZINC000008655978 204337617 /nfs/dbraw/zinc/33/76/17/204337617.db2.gz KSMVUWUHXZQXOA-HHSBIGSDSA-N 0 0 371.853 2.775 40 30 FFEBRN COc1ccc(C=NNC2=NC(=O)[C@H](c3ccccc3)S2)c(OC)c1 ZINC000009189503 204356347 /nfs/dbraw/zinc/35/63/47/204356347.db2.gz GKFVHMZMICJZDI-YLRSXTQRSA-N 0 0 355.419 2.998 40 30 FFEBRN C#CCOC(=O)c1cccc(-c2nn3c(nnc3C(F)(F)F)s2)c1 ZINC000073634529 205032372 /nfs/dbraw/zinc/03/23/72/205032372.db2.gz DNQGIBDHRHVVRR-UHFFFAOYSA-N 0 0 352.297 2.662 40 30 FFEBRN O=c1c2nnc3c(-c4ccc(Cl)cc4)cnn3c2ccn1CCS ZINC000040392338 205068354 /nfs/dbraw/zinc/06/83/54/205068354.db2.gz RPWWIXMQVMJDQV-UHFFFAOYSA-N 0 0 357.826 2.689 40 30 FFEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)[C@@]2(O)C(=O)CO ZINC000118927088 206103979 /nfs/dbraw/zinc/10/39/79/206103979.db2.gz OYOTUJJSZZYQPO-PPZLUTABSA-N 0 0 364.457 2.759 40 30 FFEBRN C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccc(F)cc3)CC2)cs1 ZINC000225469555 206117820 /nfs/dbraw/zinc/11/78/20/206117820.db2.gz LLWUHXXDVJXRST-UHFFFAOYSA-N 0 0 373.497 2.831 40 30 biogenic,in-vitro FFEBRN COc1ccc(-n2nc(C)cc2NC(C)=C2C(=O)C=C(C)OC2=O)cc1 ZINC000227173579 206123230 /nfs/dbraw/zinc/12/32/30/206123230.db2.gz LVISEWVTFKAXQJ-QGOAFFKASA-N 0 0 353.378 2.905 40 30 FFEBRN O=C1N/C(=N/N=C/c2ccccc2)S[C@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000005772367 206198002 /nfs/dbraw/zinc/19/80/02/206198002.db2.gz YUOFNYOLNISVKP-LZNAANCOSA-N 0 0 354.391 2.759 40 30 FFEBRN CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nc(N)c1[C@@H]2c1ccc(F)cc1 ZINC000010339091 206280039 /nfs/dbraw/zinc/28/00/39/206280039.db2.gz DGJUIANUKJAUDD-CYBMUJFWSA-N 0 0 353.401 2.981 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032400 206367342 /nfs/dbraw/zinc/36/73/42/206367342.db2.gz CTHVNZYEIIDUDK-AOIWGVFYSA-N 0 0 355.415 2.699 40 30 FFEBRN CCS(=O)(=O)N(C)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 ZINC000225965768 206506864 /nfs/dbraw/zinc/50/68/64/206506864.db2.gz GIJIYXBVALCPRZ-UHFFFAOYSA-N 0 0 357.435 2.791 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCC(C)CC2)n1 ZINC000225923823 132249864 /nfs/dbraw/zinc/24/98/64/132249864.db2.gz QJYWGUWNXUMXOB-UHFFFAOYSA-N 0 0 360.531 2.786 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCC[C@@H](C)C2)n1 ZINC000225923850 132249933 /nfs/dbraw/zinc/24/99/33/132249933.db2.gz IUGRVFDPCUJNCK-CQSZACIVSA-N 0 0 360.531 2.786 40 30 FFEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000070462172 132302678 /nfs/dbraw/zinc/30/26/78/132302678.db2.gz KLZBQCWHUYXWDR-UHFFFAOYSA-N 0 0 370.840 2.521 40 30 FFEBRN COc1ccccc1CN/N=C/c1cn(CCC(N)=O)c2ccccc12 ZINC000020762097 263383112 /nfs/dbraw/zinc/38/31/12/263383112.db2.gz QQYGPYVREPIGAQ-YDZHTSKRSA-N 0 0 350.422 2.649 40 30 FFEBRN CC(C)=C1C[C@H]2[C@](C)(CC[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@]2(C)O)CC1=O ZINC000031165565 263391019 /nfs/dbraw/zinc/39/10/19/263391019.db2.gz COBSHSDADSYWJI-WUIZVRQGSA-N 0 0 350.455 2.942 40 30 biogenic,in-vitro FFEBRN COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OC ZINC000409362885 263551194 /nfs/dbraw/zinc/55/11/94/263551194.db2.gz SXBOXOZPBMSZTI-UHFFFAOYSA-N 0 0 359.769 2.655 40 30 FFEBRN Cc1cc(C)nc(Sc2ccc(/C=N\n3cnnc3)cc2[N+](=O)[O-])n1 ZINC000032142746 506233888 /nfs/dbraw/zinc/23/38/88/506233888.db2.gz QVVQPBSKOGIZCV-WSVATBPTSA-N 0 0 355.383 2.627 40 30 FFEBRN N#Cc1cnc(SCC(=O)Nc2cc(Cl)ccc2Cl)nc1N ZINC000000899744 506238896 /nfs/dbraw/zinc/23/88/96/506238896.db2.gz NOPCLAADCJJIBU-UHFFFAOYSA-N 0 0 354.222 2.968 40 30 FFEBRN NC(=O)Cn1cc(CN=Nc2ccc(C(F)(F)F)cn2)c2ccccc21 ZINC000034721725 506370269 /nfs/dbraw/zinc/37/02/69/506370269.db2.gz PYJHIBRWDCDWMD-FINSYCMTSA-N 0 0 361.327 2.986 40 30 FFEBRN C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCCOC)cc1 ZINC000008480659 506654140 /nfs/dbraw/zinc/65/41/40/506654140.db2.gz IVULKWNDEWEWIL-UHFFFAOYSA-N 0 0 354.406 2.880 40 30 FFEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)c3cc(C)no3)CCCCC2)cn1 ZINC000012144132 506823740 /nfs/dbraw/zinc/82/37/40/506823740.db2.gz HNYVGEGJGOWGAJ-UHFFFAOYSA-N 0 0 366.421 2.821 40 30 FFEBRN N#Cc1ccccc1Cn1cc(C(=O)C(=O)N2CCOCC2)c2ccccc21 ZINC000014136004 506970197 /nfs/dbraw/zinc/97/01/97/506970197.db2.gz DGTGWMSWLJGMDL-UHFFFAOYSA-N 0 0 373.412 2.603 40 30 FFEBRN COCCCNC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N ZINC000020151219 507213294 /nfs/dbraw/zinc/21/32/94/507213294.db2.gz SRNTWNRNOFUZGA-UHFFFAOYSA-N 0 0 371.510 2.636 40 30 FFEBRN N#CCN1CCC2(C[C@H](C(=O)NCc3cccnc3)c3ccccc32)CC1 ZINC000096079357 508205367 /nfs/dbraw/zinc/20/53/67/508205367.db2.gz DIVHVQSGZZBOBJ-IBGZPJMESA-N 0 0 360.461 2.742 40 30 FFEBRN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)ON1C(=O)CCC1=O ZINC000097940159 508230245 /nfs/dbraw/zinc/23/02/45/508230245.db2.gz RMSOJFRUZHGTBP-MDWZMJQESA-N 0 0 351.358 2.886 40 30 FFEBRN CCOC(=O)C(=CNc1cscc1C(=O)OC)C(=O)C(F)(F)F ZINC000100038340 508238142 /nfs/dbraw/zinc/23/81/42/508238142.db2.gz SEWQMJDCZYVSDG-DAXSKMNVSA-N 0 0 351.302 2.525 40 30 FFEBRN COC(=O)c1ccc(CSc2nc(N)c(C#N)c(C(F)(F)F)n2)o1 ZINC000225894732 509391193 /nfs/dbraw/zinc/39/11/93/509391193.db2.gz KGYJQGJSTYGOBW-UHFFFAOYSA-N 0 0 358.301 2.621 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242548247 509846403 /nfs/dbraw/zinc/84/64/03/509846403.db2.gz LFFVDKQMSSURFX-YQVWRLOYSA-N 0 0 373.405 2.838 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccccc1Cl ZINC000408709781 513091936 /nfs/dbraw/zinc/09/19/36/513091936.db2.gz WZYKJHZOUDKWRB-UHFFFAOYSA-N 0 0 371.824 2.511 40 30 FFEBRN O=C(Cn1cc(/C=N\c2ccccc2O)c2ccccc21)N1CCOCC1 ZINC000408962538 513095494 /nfs/dbraw/zinc/09/54/94/513095494.db2.gz SURWVEXDXPJGDZ-XKZIYDEJSA-N 0 0 363.417 2.956 40 30 FFEBRN O=[N+]([O-])c1ccc([N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 ZINC000408997300 513096392 /nfs/dbraw/zinc/09/63/92/513096392.db2.gz MOEAVGWZEWWHKA-LDADJPATSA-N 0 0 371.353 2.786 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](OCc2ccncc2)CS3)c1 ZINC000575402391 518212066 /nfs/dbraw/zinc/21/20/66/518212066.db2.gz CEQBXIBTCMQNAB-SFHVURJKSA-N 0 0 365.458 2.870 40 30 FFEBRN C#CCOc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC ZINC000020196411 518321932 /nfs/dbraw/zinc/32/19/32/518321932.db2.gz CCNBEZBVTRGNDF-HYARGMPZSA-N 0 0 354.406 2.848 40 30 FFEBRN Cn1ccnc1CN1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293402 518557164 /nfs/dbraw/zinc/55/71/64/518557164.db2.gz GWFGJOLGTDPHJU-KRWDZBQOSA-N 0 0 360.425 2.557 40 30 FFEBRN C=C1C(=O)O[C@@H]2C=C(C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3 ZINC000585660584 1042289257 /nfs/dbraw/zinc/28/92/57/1042289257.db2.gz FTPHYXGWMIZVMP-WEXDWKJPSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000001085664 219367458 /nfs/dbraw/zinc/36/74/58/219367458.db2.gz GUSACPBDMFNMLY-LICLKQGHSA-N 0 0 358.379 2.702 40 30 FFEBRN COc1cc([C@H]2NC(=O)N=C3c4ccccc4C(=O)C32)cc(OC)c1OC ZINC000028465877 209806594 /nfs/dbraw/zinc/80/65/94/209806594.db2.gz VDTVRZUOKUCPNJ-MRXNPFEDSA-N 0 0 366.373 2.674 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1 ZINC000225755624 209365506 /nfs/dbraw/zinc/36/55/06/209365506.db2.gz SJIWADMQQAQIJI-UHFFFAOYSA-N 0 0 374.462 2.652 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299354 209223036 /nfs/dbraw/zinc/22/30/36/209223036.db2.gz KQTIDLDDQCRDPU-BREGNPSQSA-N 0 0 372.899 2.597 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300859 209222684 /nfs/dbraw/zinc/22/26/84/209222684.db2.gz KPEQTZRZUOPQFM-LTUGMUNRSA-N 0 0 372.899 2.742 40 30 FFEBRN C=CCN1C(=O)CCC[C@]12CCCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000096077097 206698391 /nfs/dbraw/zinc/69/83/91/206698391.db2.gz DBVQSOVFEMODRN-OAQYLSRUSA-N 0 0 356.466 2.797 40 30 FFEBRN C=CCOc1cccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)c1 ZINC000218230518 206761194 /nfs/dbraw/zinc/76/11/94/206761194.db2.gz VMPVTNGTAGDYBK-UHFFFAOYSA-N 0 0 374.462 2.965 40 30 FFEBRN C=CCN1C(=O)[C@H](CC)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000004537440 207026036 /nfs/dbraw/zinc/02/60/36/207026036.db2.gz PGHHEYBCSFIWGQ-ZLUHGAPXSA-N 0 0 358.872 2.925 40 30 FFEBRN CCOc1cccc2c1O[C@H](COS(=O)(=O)c1ccc(C)cc1)CO2 ZINC000004963479 207067193 /nfs/dbraw/zinc/06/71/93/207067193.db2.gz JTJVBBCZDKFBPJ-AWEZNQCLSA-N 0 0 364.419 2.939 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Cc1ccccc1)OCO3 ZINC000035311319 207132362 /nfs/dbraw/zinc/13/23/62/207132362.db2.gz UHICKXLZRSMJDT-UHFFFAOYSA-N 0 0 374.400 2.606 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccccc1)OCO3 ZINC000035311313 207132514 /nfs/dbraw/zinc/13/25/14/207132514.db2.gz ZBHLZLDODLQDTP-UHFFFAOYSA-N 0 0 360.373 2.677 40 30 FFEBRN CCC(=O)N1CCN(c2oc(/C=C/c3cccc(OC)c3)nc2C#N)CC1 ZINC000036629320 208168157 /nfs/dbraw/zinc/16/81/57/208168157.db2.gz XBDSYXSWHFLSHG-BQYQJAHWSA-N 0 0 366.421 2.784 40 30 FFEBRN COc1ccc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)c(C)c1 ZINC000332364895 258227051 /nfs/dbraw/zinc/22/70/51/258227051.db2.gz KLHFLMJWYKRANM-UHFFFAOYSA-N 0 0 353.397 2.977 40 30 FFEBRN COC(=O)c1ccc(/C=N/OCC(=O)N[C@H](C)CCc2ccccc2)cc1 ZINC000003319484 263328835 /nfs/dbraw/zinc/32/88/35/263328835.db2.gz DXVIMVQQDZHBSO-CAUNFOBBSA-N 0 0 368.433 2.961 40 30 FFEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OC(C)C ZINC000409360597 263551237 /nfs/dbraw/zinc/55/12/37/263551237.db2.gz QLFIVCBJHNZVEN-UHFFFAOYSA-N 0 0 353.378 2.780 40 30 FFEBRN CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O ZINC000000589683 506224200 /nfs/dbraw/zinc/22/42/00/506224200.db2.gz IJWPAFMIFNSIGD-UHFFFAOYSA-N 0 0 361.394 2.719 40 30 investigational FFEBRN NC(=S)N/N=C/c1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1 ZINC000003210139 506313218 /nfs/dbraw/zinc/31/32/18/506313218.db2.gz WSYQKUDHDNWNRD-DJKKODMXSA-N 0 0 356.842 2.755 40 30 FFEBRN COc1ccccc1/C=N\N=C1\NC(=O)[C@@H](Cc2ccc(F)cc2)S1 ZINC000004866431 506401320 /nfs/dbraw/zinc/40/13/20/506401320.db2.gz KRALAFVFXGMXQM-IWEBCOIVSA-N 0 0 357.410 2.999 40 30 FFEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 ZINC000004890384 506402603 /nfs/dbraw/zinc/40/26/03/506402603.db2.gz LAGCSZSJPNPVFO-HNNXBMFYSA-N 0 0 358.467 2.822 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OC ZINC000004944616 506409465 /nfs/dbraw/zinc/40/94/65/506409465.db2.gz OGDQBERFLVYDLD-LBPRGKRZSA-N 0 0 357.435 2.541 40 30 FFEBRN CCC(=O)N1CCN(c2oc(/C=C/c3ccc(OC)cc3)nc2C#N)CC1 ZINC000036628749 506410693 /nfs/dbraw/zinc/41/06/93/506410693.db2.gz VBHLBXXWRAZTJN-RMKNXTFCSA-N 0 0 366.421 2.784 40 30 FFEBRN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1coc2ccc(Cl)cc2c1=O ZINC000005582966 506450370 /nfs/dbraw/zinc/45/03/70/506450370.db2.gz SWRGUJZIXKHOAA-ZAOSAGQNSA-N 0 0 368.776 2.587 40 30 FFEBRN CC1=C/C(=N\OS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C(C)C)=CC1=O ZINC000005950344 506462938 /nfs/dbraw/zinc/46/29/38/506462938.db2.gz LCMBCILHJGTJFZ-BMRADRMJSA-N 0 0 364.379 2.768 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccco1 ZINC000015107743 507019803 /nfs/dbraw/zinc/01/98/03/507019803.db2.gz RIWHHPGYXMRLRB-INIZCTEOSA-N 0 0 357.362 2.513 40 30 FFEBRN COc1cccc(N2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)c1 ZINC000216765389 509263569 /nfs/dbraw/zinc/26/35/69/509263569.db2.gz CSHCWNBJOXYXFW-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN C=CCOc1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1 ZINC000218339924 509276425 /nfs/dbraw/zinc/27/64/25/509276425.db2.gz HTDFWVKVQYJESI-UHFFFAOYSA-N 0 0 360.435 2.900 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C ZINC000257350119 509982447 /nfs/dbraw/zinc/98/24/47/509982447.db2.gz UWMKPWKZGHRUQC-XTJKRWRGSA-N 0 0 358.478 2.831 40 30 FFEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OC ZINC000409085855 513098620 /nfs/dbraw/zinc/09/86/20/513098620.db2.gz STSSORIMNFVIBP-XNTDXEJSSA-N 0 0 360.435 2.929 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C1=O ZINC000409129759 513099087 /nfs/dbraw/zinc/09/90/87/513099087.db2.gz SKAYOZWNUBDACS-XNTDXEJSSA-N 0 0 366.333 2.861 40 30 FFEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC ZINC000409139630 513099371 /nfs/dbraw/zinc/09/93/71/513099371.db2.gz BRTPKMNDJNHQMI-FOWTUZBSSA-N 0 0 361.419 2.780 40 30 FFEBRN CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000409354650 513101916 /nfs/dbraw/zinc/10/19/16/513101916.db2.gz ABAXMNHOESBZKP-PTNGSMBKSA-N 0 0 374.418 2.969 40 30 FFEBRN C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000575420406 518215737 /nfs/dbraw/zinc/21/57/37/518215737.db2.gz HOBGZKLEZRTCEV-QGZVFWFLSA-N 0 0 371.524 2.564 40 30 FFEBRN CC1=C(C(=O)OCCC#N)[C@@H](c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C(C)N1 ZINC000039400673 520820994 /nfs/dbraw/zinc/82/09/94/520820994.db2.gz LCGNJEFUQJRJFH-OAHLLOKOSA-N 0 0 372.337 2.521 40 30 FFEBRN O=S(=O)(c1ccc(N=NCc2ccc(F)cc2)nc1)N1CCCCC1 ZINC000006784351 527276643 /nfs/dbraw/zinc/27/66/43/527276643.db2.gz WKFNNEGHQIXUQQ-UDWIEESQSA-N 0 0 362.430 2.841 40 30 FFEBRN COc1ccc2nc(NC3=NCN([C@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1 ZINC000019332624 209609145 /nfs/dbraw/zinc/60/91/45/209609145.db2.gz BRMXTQROGDLYIB-UGSOOPFHSA-N 0 0 368.485 2.923 40 30 FFEBRN COC(=O)[C@@]1(C)/C(=N\NS(=O)(=O)c2ccc(C)cc2)CCC[C@H]1C ZINC000104294611 209259272 /nfs/dbraw/zinc/25/92/72/209259272.db2.gz LWLNBYRIVLIODI-KGRHLLFESA-N 0 0 352.456 2.629 40 30 FFEBRN C=CCOc1ccc(C(=O)N2CCC(c3[nH]nc4nccnc43)CC2)cc1 ZINC000019016090 206745706 /nfs/dbraw/zinc/74/57/06/206745706.db2.gz YQGRHAAEWYRGQC-UHFFFAOYSA-N 0 0 363.421 2.938 40 30 FFEBRN Cc1noc(C)c1C[C@H](C)NC(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000128437280 250753969 /nfs/dbraw/zinc/75/39/69/250753969.db2.gz REPCVMLCYHNUQP-AWEZNQCLSA-N 0 0 367.453 2.626 40 30 FFEBRN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(N2CCCCC2)o1)C31CC1 ZINC000004851738 207055064 /nfs/dbraw/zinc/05/50/64/207055064.db2.gz WIMVPYBEPMZMEC-LOHVYNMOSA-N 0 0 365.433 2.801 40 30 FFEBRN CC1=CC(=O)/C(=C\N2C(=O)/C(=C\c3cccc(O)c3)SC2=S)C(=O)O1 ZINC000005855720 207119288 /nfs/dbraw/zinc/11/92/88/207119288.db2.gz XWRJSXFGIHCWRZ-PPJIMLGUSA-N 0 0 373.411 2.507 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1 ZINC000032635403 208033837 /nfs/dbraw/zinc/03/38/37/208033837.db2.gz JUXDGROOCZMEKO-HJUNTIBCSA-N 0 0 370.471 2.536 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 ZINC000036638715 208168857 /nfs/dbraw/zinc/16/88/57/208168857.db2.gz DARCDLGFGWROTN-NRLKNGLESA-N 0 0 366.508 2.643 40 30 FFEBRN CCc1nn2c(nnc3c2ccn(CCS)c3=O)c1-c1ccccc1 ZINC000040388316 208248218 /nfs/dbraw/zinc/24/82/18/208248218.db2.gz UNHDQLHGRPQQBJ-UHFFFAOYSA-N 0 0 351.435 2.598 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000089212864 208603983 /nfs/dbraw/zinc/60/39/83/208603983.db2.gz HBLAYEBRAVDDJK-HNNXBMFYSA-N 0 0 350.440 2.731 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc(F)c2)cc1OC ZINC000005408817 263341084 /nfs/dbraw/zinc/34/10/84/263341084.db2.gz TXXJDAJWOMAPGJ-MRXNPFEDSA-N 0 0 357.337 2.709 40 30 FFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OC)C1=O ZINC000409090114 263524523 /nfs/dbraw/zinc/52/45/23/263524523.db2.gz LAZYPNRECKNPFA-RAXLEYEMSA-N 0 0 361.419 2.653 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000000795082 506231873 /nfs/dbraw/zinc/23/18/73/506231873.db2.gz JVRPUWHQGRCGHT-YOEHRIQHSA-N 0 0 369.373 2.743 40 30 FFEBRN C[C@@](O)(C#Cc1ccccc1)C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003168838 506311381 /nfs/dbraw/zinc/31/13/81/506311381.db2.gz BKXXFEZVQGBLIP-RBBKRZOGSA-N 0 0 362.429 2.556 40 30 FFEBRN CC[C@@]1(C)NC(=O)N(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000003528405 506340224 /nfs/dbraw/zinc/34/02/24/506340224.db2.gz IHMOWLRDEFLDMA-HJSBDDGSSA-N 0 0 356.338 2.909 40 30 FFEBRN C=CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O ZINC000004908741 506403844 /nfs/dbraw/zinc/40/38/44/506403844.db2.gz LUAULMSEBPVYAT-SIIHOXLZSA-N 0 0 362.813 2.553 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OCC)CC(=O)N2 ZINC000004944314 506407539 /nfs/dbraw/zinc/40/75/39/506407539.db2.gz NSXLABJFEHCJRY-LBPRGKRZSA-N 0 0 357.435 2.921 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccccc2)cc1OC ZINC000005408736 506441056 /nfs/dbraw/zinc/44/10/56/506441056.db2.gz ADWUYKVYPVYGOD-KRWDZBQOSA-N 0 0 353.374 2.912 40 30 FFEBRN C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(CC)C2=O)cc1OC ZINC000006952850 506521167 /nfs/dbraw/zinc/52/11/67/506521167.db2.gz UFJNVMCKGRUZOF-CYBMUJFWSA-N 0 0 353.827 2.987 40 30 FFEBRN C=CCOc1c(Br)cc(CNc2nnnn2CC)cc1OC ZINC000007602239 506572997 /nfs/dbraw/zinc/57/29/97/506572997.db2.gz VKBNTIQHELLSFT-UHFFFAOYSA-N 0 0 368.235 2.641 40 30 FFEBRN N#Cc1cnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1N ZINC000022031250 507277572 /nfs/dbraw/zinc/27/75/72/507277572.db2.gz MSMFFBRZDBOXDC-UHFFFAOYSA-N 0 0 354.222 2.968 40 30 FFEBRN COc1ccccc1N1CCO[C@H]1c1cn(Cc2cccc(C#N)c2)nn1 ZINC000216763438 509263515 /nfs/dbraw/zinc/26/35/15/509263515.db2.gz SUKZVVZDCWENAT-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)COC ZINC000225642905 509382749 /nfs/dbraw/zinc/38/27/49/509382749.db2.gz HBYFUTQLFZHCFK-MELADBBJSA-N 0 0 358.257 2.506 40 30 FFEBRN COC(=O)c1cc(NC(=O)[C@](C)(C#N)c2ccc(Cl)cc2)cnc1OC ZINC000225961212 509395316 /nfs/dbraw/zinc/39/53/16/509395316.db2.gz UJGXXWAGCNBXIB-GOSISDBHSA-N 0 0 373.796 2.950 40 30 FFEBRN COc1cc(OC)c([N+](=O)[O-])cc1C=NN=c1[nH]c2ccccc2n1C ZINC000408658394 513090628 /nfs/dbraw/zinc/09/06/28/513090628.db2.gz OBHDMNXOXXFZID-VCHYOVAHSA-N 0 0 355.354 2.945 40 30 FFEBRN C=CCOc1ccc(NC(=O)C(=O)NCc2ccc(OCC)cc2)cc1 ZINC000408709159 513091854 /nfs/dbraw/zinc/09/18/54/513091854.db2.gz PDMSZERVJYVOEL-UHFFFAOYSA-N 0 0 354.406 2.905 40 30 FFEBRN CC(N=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccccc1 ZINC000408727504 513092725 /nfs/dbraw/zinc/09/27/25/513092725.db2.gz QBVKMXGEQCXWIR-HZHRSRAPSA-N 0 0 351.458 2.908 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O ZINC000409132957 513099001 /nfs/dbraw/zinc/09/90/01/513099001.db2.gz YSEZBARPRKLFLT-FMIVXFBMSA-N 0 0 350.216 2.594 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2CCC(C)C)c2ccc(C)cc2)CC1 ZINC000020141986 518868224 /nfs/dbraw/zinc/86/82/24/518868224.db2.gz CADQWCZXBRYUOU-FQEVSTJZSA-N 0 0 368.529 2.921 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N2CCCC2=O)c1 ZINC000015609576 518944012 /nfs/dbraw/zinc/94/40/12/518944012.db2.gz VCTJWXOPJSBADQ-UHFFFAOYSA-N 0 0 363.417 2.982 40 30 FFEBRN CCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000226860203 520019747 /nfs/dbraw/zinc/01/97/47/520019747.db2.gz CRWUKUVCKLEAHP-UHFFFAOYSA-N 0 0 366.483 2.989 40 30 FFEBRN CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224896524 521486753 /nfs/dbraw/zinc/48/67/53/521486753.db2.gz UCIYXSKOJIQYNQ-UHFFFAOYSA-N 0 0 357.435 2.926 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@@H]1C2 ZINC000253476404 526210461 /nfs/dbraw/zinc/21/04/61/526210461.db2.gz IUVZTUKGYOYDHT-SNKBLNNMSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN COc1ccc2c(ccn2CCNC=C2C(=O)Oc3ccccc3C2=O)c1 ZINC001547201066 1071932090 /nfs/dbraw/zinc/93/20/90/1071932090.db2.gz UACVQHAHQNDDDA-GHRIWEEISA-N 0 0 362.385 2.925 40 30 FFEBRN N#C[C@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218599378 209668919 /nfs/dbraw/zinc/66/89/19/209668919.db2.gz FNNGALRYOOUWSV-PMPSAXMXSA-N 0 0 350.802 2.640 40 30 FFEBRN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)C=O)cc1 ZINC000218104137 209663773 /nfs/dbraw/zinc/66/37/73/209663773.db2.gz NUBHEBBYQNIHIF-GBESFXJTSA-N 0 0 355.415 2.652 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005445572 219680665 /nfs/dbraw/zinc/68/06/65/219680665.db2.gz JLHJSHZUCOTQDD-KRWDZBQOSA-N 0 0 369.348 2.577 40 30 FFEBRN CCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)COc2ccc(C#N)cc2)N1 ZINC000000814224 209377412 /nfs/dbraw/zinc/37/74/12/209377412.db2.gz JXNZXUWZNGCOSV-OAHLLOKOSA-N 0 0 355.316 2.576 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1 ZINC000101309324 209224294 /nfs/dbraw/zinc/22/42/94/209224294.db2.gz ZHRHMSXBYWSJRA-YTRIFDNDSA-N 0 0 366.508 2.705 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317406 209223695 /nfs/dbraw/zinc/22/36/95/209223695.db2.gz PPEPWAIYOHHOIV-BREGNPSQSA-N 0 0 372.899 2.597 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300847 209222597 /nfs/dbraw/zinc/22/25/97/209222597.db2.gz KPEQTZRZUOPQFM-YXEAAEFPSA-N 0 0 372.899 2.742 40 30 FFEBRN CCOP(=O)(OCC)/C(=N\OC(=O)c1ccccc1Cl)C(N)=O ZINC000013756883 207484518 /nfs/dbraw/zinc/48/45/18/207484518.db2.gz KFRFBORXTMYUJL-VBKFSLOCSA-N 0 0 362.706 2.562 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 ZINC000225924081 132250090 /nfs/dbraw/zinc/25/00/90/132250090.db2.gz DKCPYXLJFVSEMR-UHFFFAOYSA-N 0 0 360.531 2.930 40 30 FFEBRN N#Cc1ccc(N2CCC3(CC2)Cn2c(ncc2-c2cccnc2)CO3)nc1 ZINC000306133270 132301618 /nfs/dbraw/zinc/30/16/18/132301618.db2.gz MHACHPNHSQXOAD-UHFFFAOYSA-N 0 0 372.432 2.781 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(F)cc2)cc1OC ZINC000005408807 263340943 /nfs/dbraw/zinc/34/09/43/263340943.db2.gz YIMNTXXYUHWJOM-INIZCTEOSA-N 0 0 357.337 2.709 40 30 FFEBRN C#CC[N@H+]1CCC[C@@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529979 263374810 /nfs/dbraw/zinc/37/48/10/263374810.db2.gz PZUQQNOZIBUKSV-RXVVDRJESA-N 0 0 372.440 2.987 40 30 FFEBRN N#Cc1c(=O)n(CCO)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1 ZINC000001585096 506266500 /nfs/dbraw/zinc/26/65/00/506266500.db2.gz ZTJLBJCCZJQZSD-UHFFFAOYSA-N 0 0 353.328 2.719 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)ccc1OC)CC(=O)N2 ZINC000004944330 506408092 /nfs/dbraw/zinc/40/80/92/506408092.db2.gz VFJWOMURNVFOPH-LBPRGKRZSA-N 0 0 373.434 2.539 40 30 FFEBRN Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccco3)S2)cc1 ZINC000013142457 506930818 /nfs/dbraw/zinc/93/08/18/506930818.db2.gz DNLLHOPMMOFRON-KPYNCUPYSA-N 0 0 356.407 2.538 40 30 FFEBRN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1CC ZINC000016741120 507105824 /nfs/dbraw/zinc/10/58/24/507105824.db2.gz ZZKLTXOGZYBTEF-YQTDRKPDSA-N 0 0 366.508 2.569 40 30 FFEBRN COc1ccc(NC(=O)/C=C2\S/C(=N/C3CC3)N(C3CC3)C2=O)cc1 ZINC000020249111 507214937 /nfs/dbraw/zinc/21/49/37/507214937.db2.gz NGFMQDDBHSJAKK-DOOOOMTHSA-N 0 0 357.435 2.774 40 30 FFEBRN Cc1ccc(-c2c(C#N)c(N)nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1 ZINC000022607262 507299549 /nfs/dbraw/zinc/29/95/49/507299549.db2.gz KIDMCRVECNEBRV-UHFFFAOYSA-N 0 0 360.421 2.738 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000252514525 509847516 /nfs/dbraw/zinc/84/75/16/509847516.db2.gz CTHVNZYEIIDUDK-ZHALLVOQSA-N 0 0 355.415 2.699 40 30 FFEBRN Cc1nnccc1NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000329246273 512012693 /nfs/dbraw/zinc/01/26/93/512012693.db2.gz AQBLPQDFNYPZKQ-ZMZPIMSZSA-N 0 0 359.430 2.714 40 30 FFEBRN CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@H](C#N)[C@@H]2c1cnn(C2CCCC2)c1 ZINC000408717929 513092935 /nfs/dbraw/zinc/09/29/35/513092935.db2.gz SLOJVWAUJOWOGN-WRNCNIFXSA-N 0 0 356.470 2.910 40 30 FFEBRN C#CCOc1ccc(Br)cc1/C=N/n1cnnc1SC ZINC000408811076 513093876 /nfs/dbraw/zinc/09/38/76/513093876.db2.gz KITSZQKMQOKJSM-LZYBPNLTSA-N 0 0 351.229 2.657 40 30 FFEBRN C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000409003109 513097493 /nfs/dbraw/zinc/09/74/93/513097493.db2.gz DMBCVVZRWSHTDS-UHFFFAOYSA-N 0 0 350.484 2.621 40 30 FFEBRN CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000409352562 513101952 /nfs/dbraw/zinc/10/19/52/513101952.db2.gz DHNQZZJEWNVZGY-GQVHDAKQSA-N 0 0 374.418 2.967 40 30 FFEBRN C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2)cc1 ZINC000224679775 519035899 /nfs/dbraw/zinc/03/58/99/519035899.db2.gz GRGXFZGAGONDMM-UHFFFAOYSA-N 0 0 361.419 2.620 40 30 FFEBRN CCCCOC(=O)c1cccc(-c2ccc(CN=Nc3nncn3N)o2)c1 ZINC000023552080 520727808 /nfs/dbraw/zinc/72/78/08/520727808.db2.gz WZJZPBPQBDJLEM-JAIQZWGSSA-N 0 0 368.397 2.655 40 30 FFEBRN CN(CN(C)/N=C\c1cccc([N+](=O)[O-])c1)/N=C\c1cccc([N+](=O)[O-])c1 ZINC000017352804 523008902 /nfs/dbraw/zinc/00/89/02/523008902.db2.gz DOWPVCSHTXJOQX-ZAORYEFMSA-N 0 0 370.369 2.692 40 30 FFEBRN CN(/N=C/c1ccc(O)c(/C=N/N(C)c2ccccn2)n1)c1ccccn1 ZINC000005549729 523769388 /nfs/dbraw/zinc/76/93/88/523769388.db2.gz AOMWJYYZXINVIA-MSKUYSOUSA-N 0 0 361.409 2.518 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)C=CC(=O)[C@]3(C)[C@@H]1C2 ZINC000514288138 560035516 /nfs/dbraw/zinc/03/55/16/560035516.db2.gz QRLARCRZOSOGMO-BMZUOMOUSA-N 0 0 360.450 2.925 40 30 biogenic,in-vitro FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3 ZINC000229774641 222894937 /nfs/dbraw/zinc/89/49/37/222894937.db2.gz BITFKDUCQOBZDL-FQKVCNAVSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN CCCC1=C[C@](O)(C(F)(F)F)N(C(=O)COc2ccc(C#N)cc2)N1 ZINC000000814222 209377895 /nfs/dbraw/zinc/37/78/95/209377895.db2.gz JXNZXUWZNGCOSV-HNNXBMFYSA-N 0 0 355.316 2.576 40 30 FFEBRN O=c1[nH]ncc(NN=Cc2ccc(Br)cc2)c1Br ZINC000096300392 209149888 /nfs/dbraw/zinc/14/98/88/209149888.db2.gz WJJXEGREWGMWED-RZNTYIFUSA-N 0 0 372.020 2.741 40 30 FFEBRN CC(C)=C1C[C@H]2[C@](C)(CC[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@]2(C)O)CC1=O ZINC000031165557 263391283 /nfs/dbraw/zinc/39/12/83/263391283.db2.gz COBSHSDADSYWJI-QVNFGNLOSA-N 0 0 350.455 2.942 40 30 biogenic,in-vitro FFEBRN CC(C)=C1C[C@H]2[C@](C)(CC[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@]2(C)O)CC1=O ZINC000031165568 263391304 /nfs/dbraw/zinc/39/13/04/263391304.db2.gz COBSHSDADSYWJI-MOSDKIRPSA-N 0 0 350.455 2.942 40 30 biogenic,in-vitro FFEBRN COc1cc(OC)c(C=NN2C(=S)N=NC2C)cc1Br ZINC000408852520 263501643 /nfs/dbraw/zinc/50/16/43/263501643.db2.gz GYBNJEXUBHSLBR-MKMNVTDBSA-N 0 0 357.233 2.537 40 30 FFEBRN CC1=CC(=NOS(=O)(=O)c2ccc(Br)cc2)C=C(C)C1=O ZINC000003074619 506308873 /nfs/dbraw/zinc/30/88/73/506308873.db2.gz NCGNDDMJSNCQRN-UHFFFAOYSA-N 0 0 370.224 2.986 40 30 FFEBRN COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1ccccc1F ZINC000003576222 506343117 /nfs/dbraw/zinc/34/31/17/506343117.db2.gz YFHXUYNSZIUAJA-FYJGNVAPSA-N 0 0 358.369 2.720 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cccc(OC)c1 ZINC000004944614 506409448 /nfs/dbraw/zinc/40/94/48/506409448.db2.gz ARAVYJBXMTZTRE-ZDUSSCGKSA-N 0 0 357.435 2.541 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccccc1OC ZINC000066088161 506420550 /nfs/dbraw/zinc/42/05/50/506420550.db2.gz NFKOJONSOIZGFW-INIZCTEOSA-N 0 0 357.362 2.513 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccccc2)cc1OC ZINC000005408723 506441006 /nfs/dbraw/zinc/44/10/06/506441006.db2.gz ADWUYKVYPVYGOD-QGZVFWFLSA-N 0 0 353.374 2.912 40 30 FFEBRN C=CCNC(=O)CCc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000008221801 506633355 /nfs/dbraw/zinc/63/33/55/506633355.db2.gz BPTYOJVZOLWRPE-INIZCTEOSA-N 0 0 372.490 2.961 40 30 FFEBRN C=CCNC(=O)C1(C[C@H]2CC(c3ccccc3OC)=NO2)CCOCC1 ZINC000012365660 506855968 /nfs/dbraw/zinc/85/59/68/506855968.db2.gz KPDBZNPECQJESU-OAHLLOKOSA-N 0 0 358.438 2.677 40 30 FFEBRN Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000016741145 507106027 /nfs/dbraw/zinc/10/60/27/507106027.db2.gz BRNCXVAKUDOUNM-MPOGACDISA-N 0 0 366.508 2.561 40 30 FFEBRN O=C1CNC(=O)c2cc(/N=C/c3cc(Br)ccc3O)ccc2N1 ZINC000017125945 507117503 /nfs/dbraw/zinc/11/75/03/507117503.db2.gz DULGNKARXGBTNR-CNHKJKLMSA-N 0 0 374.194 2.587 40 30 FFEBRN CCc1c(C)nc(NC(=[NH2+])N2CCC(Cc3ccccc3)CC2)[n-]c1=O ZINC000019819787 507201738 /nfs/dbraw/zinc/20/17/38/507201738.db2.gz WYZJIHKWHXEBOU-UHFFFAOYSA-N 0 0 353.470 2.542 40 30 FFEBRN COc1ccc(CN2C(=O)[C@H](CC(N)=O)S/C2=N\c2ccccc2)cc1 ZINC000020248779 507214426 /nfs/dbraw/zinc/21/44/26/507214426.db2.gz ZKXDHLXJXJDCTP-XOMICKMZSA-N 0 0 369.446 2.702 40 30 FFEBRN N#CC1=C([O-])N=C2Nc3ccccc3N2C12CC[NH+](Cc1ccccc1)CC2 ZINC000020673382 507231377 /nfs/dbraw/zinc/23/13/77/507231377.db2.gz BZCFCDMPMGNTGV-KRWDZBQOSA-N 0 0 371.444 2.989 40 30 FFEBRN COc1ccc(OC)c([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C)nn32)c1 ZINC000022608113 507301815 /nfs/dbraw/zinc/30/18/15/507301815.db2.gz WPOVEXVHUYARHD-MGNBDDOMSA-N 0 0 354.410 2.872 40 30 FFEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)c1 ZINC000052410996 507808555 /nfs/dbraw/zinc/80/85/55/507808555.db2.gz ILTZQBUAVJXAMN-UHFFFAOYSA-N 0 0 374.462 2.965 40 30 FFEBRN CN(CN(C)/N=C\c1ccc([N+](=O)[O-])cc1)/N=C\c1ccc([N+](=O)[O-])cc1 ZINC000031658540 507820908 /nfs/dbraw/zinc/82/09/08/507820908.db2.gz BUDVXIAFIOUQOL-ZAORYEFMSA-N 0 0 370.369 2.692 40 30 FFEBRN C=CCN1CC2(CCN(Cc3nccn3C)CC2)c2ccccc2C1=O ZINC000096080086 508205635 /nfs/dbraw/zinc/20/56/35/508205635.db2.gz ACRSURDXAPNTNH-UHFFFAOYSA-N 0 0 350.466 2.596 40 30 FFEBRN C[C@H]1C[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C[C@H](C)O1 ZINC000217379651 509270013 /nfs/dbraw/zinc/27/00/13/509270013.db2.gz ADDHZWLTSYXUMP-MJCJPCEJSA-N 0 0 363.498 2.621 40 30 FFEBRN N#C[C@]1(N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218607563 509280520 /nfs/dbraw/zinc/28/05/20/509280520.db2.gz YSUXMOJVPFRMHW-JYJNAYRXSA-N 0 0 350.802 2.640 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@H]12)O3 ZINC000230106183 509432034 /nfs/dbraw/zinc/43/20/34/509432034.db2.gz BITFKDUCQOBZDL-WEGPXGNGSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN N#C[C@]1(CO)COCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000253614393 509903954 /nfs/dbraw/zinc/90/39/54/509903954.db2.gz XLBGAJAZHCIDHP-ZDUSSCGKSA-N 0 0 368.277 2.811 40 30 FFEBRN N#Cc1ccccc1OCC(=O)N1NC2=C(CCCC2)[C@]1(O)C(F)(F)F ZINC000408562762 513086937 /nfs/dbraw/zinc/08/69/37/513086937.db2.gz BHHDULGEISYOSW-LRDDRELGSA-N 0 0 367.327 2.576 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCC1=CCCCC1 ZINC000408708521 513092108 /nfs/dbraw/zinc/09/21/08/513092108.db2.gz JLJYYVADNXCKME-UHFFFAOYSA-N 0 0 355.438 2.548 40 30 FFEBRN C/N=C1/S/C(=C/c2cc(Br)ccc2OCC#N)C(=O)N1C ZINC000408930253 513095808 /nfs/dbraw/zinc/09/58/08/513095808.db2.gz URELQBACLVTBER-WHVZTFIZSA-N 0 0 366.240 2.883 40 30 FFEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(I)o1 ZINC000408995993 513096715 /nfs/dbraw/zinc/09/67/15/513096715.db2.gz CKRJKRSYNQLSFT-VIZOYTHASA-N 0 0 366.114 2.514 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](Oc2ncccc2F)CS3)c1 ZINC000575404057 518212639 /nfs/dbraw/zinc/21/26/39/518212639.db2.gz LWOCQBVCONKFMG-OAHLLOKOSA-N 0 0 369.421 2.871 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)O3 ZINC000252504440 518658704 /nfs/dbraw/zinc/65/87/04/518658704.db2.gz BITFKDUCQOBZDL-WSWLRPAKSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN COC(=O)C1=Nc2ncnn2[C@@H](c2ccccc2)C1C(=O)c1cccs1 ZINC000102420630 570831782 /nfs/dbraw/zinc/83/17/82/570831782.db2.gz IFZNOGDLRRYZFL-HNNXBMFYSA-N 0 0 366.402 2.665 40 30 FFEBRN COc1ccc(OC)c([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c1 ZINC000004901558 209426356 /nfs/dbraw/zinc/42/63/56/209426356.db2.gz ZMQDINYFJAHYEV-KRWDZBQOSA-N 0 0 353.374 2.878 40 30 FFEBRN N#CCC[PH](CCC#N)(CCC#N)CCN1C(=O)c2ccccc2C1=O ZINC000150388514 209385417 /nfs/dbraw/zinc/38/54/17/209385417.db2.gz UCLJJYGSCGJYEQ-UHFFFAOYSA-N 0 0 368.377 2.774 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101312100 209223678 /nfs/dbraw/zinc/22/36/78/209223678.db2.gz SSQPQCCBSXNMAQ-UICBKRPASA-N 0 0 366.508 2.643 40 30 FFEBRN CCCCCCCCn1c(N=NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100167877 209210193 /nfs/dbraw/zinc/21/01/93/209210193.db2.gz IJDJUCSBIJGTGT-BKUYFWCQSA-N 0 0 362.478 2.982 40 30 FFEBRN N#CCN1CCOC2(CCN(C(=O)c3ccc[nH]3)CC2)c2ccccc21 ZINC000096080322 209109869 /nfs/dbraw/zinc/10/98/69/209109869.db2.gz YZVNUFCWXVQYGH-UHFFFAOYSA-N 0 0 350.422 2.506 40 30 FFEBRN CCOC(=O)C(=NNc1cccc(C(=O)Nc2ccccc2)c1)C(C)=O ZINC000005315190 207092651 /nfs/dbraw/zinc/09/26/51/207092651.db2.gz BOEKGOZIHIDHSI-OQKWZONESA-N 0 0 353.378 2.859 40 30 FFEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C ZINC000005516116 207104295 /nfs/dbraw/zinc/10/42/95/207104295.db2.gz FSJBRAVKEVQARD-BLCHQYFCSA-N 0 0 372.899 2.660 40 30 FFEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C ZINC000005516118 207104376 /nfs/dbraw/zinc/10/43/76/207104376.db2.gz FSJBRAVKEVQARD-YXEAAEFPSA-N 0 0 372.899 2.660 40 30 FFEBRN COc1ccc2cc(C[C@@H](C#N)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000009708993 207283042 /nfs/dbraw/zinc/28/30/42/207283042.db2.gz GCUISVOKXDYXLY-AWEZNQCLSA-N 0 0 365.364 2.997 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 ZINC000032506875 208029906 /nfs/dbraw/zinc/02/99/06/208029906.db2.gz DARCDLGFGWROTN-IHBNSJBNSA-N 0 0 366.508 2.643 40 30 FFEBRN CCC(=O)N1CCN(c2oc(/C=C/c3ccccc3OC)nc2C#N)CC1 ZINC000036628952 208168053 /nfs/dbraw/zinc/16/80/53/208168053.db2.gz UPYHYIQLOFHZMI-CMDGGOBGSA-N 0 0 366.421 2.784 40 30 FFEBRN CCc1nn2c(nnc3c(=O)n(CCS)ccc32)c1-c1ccc(F)cc1 ZINC000040391611 208248993 /nfs/dbraw/zinc/24/89/93/208248993.db2.gz BCJYMVFEGNDBNN-UHFFFAOYSA-N 0 0 369.425 2.738 40 30 FFEBRN CCOc1cc(/C=N/NC(=S)Nc2ccc(C(=O)OC)cc2)ccc1O ZINC000001085620 263142341 /nfs/dbraw/zinc/14/23/41/263142341.db2.gz LXOVUQQPSXBKMU-YBFXNURJSA-N 0 0 373.434 2.898 40 30 FFEBRN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305532 263439922 /nfs/dbraw/zinc/43/99/22/263439922.db2.gz YBLXOLFPFRBRAR-GGNAOWBESA-N 0 0 366.508 2.643 40 30 FFEBRN C[C@](O)(C#Cc1ccccc1)C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003168837 506310326 /nfs/dbraw/zinc/31/03/26/506310326.db2.gz BKXXFEZVQGBLIP-UNMCSNQZSA-N 0 0 362.429 2.556 40 30 FFEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1 ZINC000005979471 506463215 /nfs/dbraw/zinc/46/32/15/506463215.db2.gz OOBXENYNDSZMBH-YBFXNURJSA-N 0 0 358.423 2.992 40 30 FFEBRN CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(F)cc1 ZINC000006537615 506488005 /nfs/dbraw/zinc/48/80/05/506488005.db2.gz GVKBYYHOLLOUDV-KEBDBYFISA-N 0 0 361.398 2.611 40 30 FFEBRN CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccccc1 ZINC000008558240 506659158 /nfs/dbraw/zinc/65/91/58/506659158.db2.gz XGRCQJJMGZKAOC-UHFFFAOYSA-N 0 0 371.462 2.938 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013688662 506951156 /nfs/dbraw/zinc/95/11/56/506951156.db2.gz ZNTRHNITSSNDOH-UHFFFAOYSA-N 0 0 374.462 2.819 40 30 FFEBRN COc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)c(C#N)cc2c1 ZINC000015936046 507066541 /nfs/dbraw/zinc/06/65/41/507066541.db2.gz QZYBMLKIESKLJC-HNNXBMFYSA-N 0 0 357.435 2.502 40 30 FFEBRN CC1(C)CC(=O)[C@H]2[C@H](c3cnn(C4CCCC4)c3)[C@H](C#N)[C@@H](N)O[C@H]2C1 ZINC000408717927 513092267 /nfs/dbraw/zinc/09/22/67/513092267.db2.gz SLOJVWAUJOWOGN-NLNMYJFZSA-N 0 0 356.470 2.910 40 30 FFEBRN C#CCOc1ccc(Br)cc1C=C1SC(=S)NC1=O ZINC000408806714 513093979 /nfs/dbraw/zinc/09/39/79/513093979.db2.gz BMOFDEBRRGOFIO-XFFZJAGNSA-N 0 0 354.250 2.950 40 30 FFEBRN CN(C)c1ccc([N+](=O)[O-])cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408995897 513096660 /nfs/dbraw/zinc/09/66/60/513096660.db2.gz BXVCHKSJSSGBPZ-CXUHLZMHSA-N 0 0 374.313 2.923 40 30 FFEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O ZINC000409072174 513098560 /nfs/dbraw/zinc/09/85/60/513098560.db2.gz MGHBHDSDGLHZKU-BTAWCLGRSA-N 0 0 369.402 2.763 40 30 FFEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccccn1 ZINC000409354203 513101896 /nfs/dbraw/zinc/10/18/96/513101896.db2.gz ACHWPCVARRNLBX-UHFFFAOYSA-N 0 0 359.389 2.787 40 30 FFEBRN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224829470 518820479 /nfs/dbraw/zinc/82/04/79/518820479.db2.gz YNFKXQQYTZMBQO-UHFFFAOYSA-N 0 0 361.419 2.848 40 30 FFEBRN CC1=CC(=O)/C(=C\N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)C(=O)O1 ZINC000001637592 520850748 /nfs/dbraw/zinc/85/07/48/520850748.db2.gz XWRJSXFGIHCWRZ-AQNQMEFGSA-N 0 0 373.411 2.507 40 30 FFEBRN CN(C)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000226051011 521979377 /nfs/dbraw/zinc/97/93/77/521979377.db2.gz UZXIUFDZYVDTRC-UHFFFAOYSA-N 0 0 371.462 2.574 40 30 FFEBRN C[C@@H]1[C@@H](C)C[C@@H]2C(=O)C=C3OCO[C@@]34Oc3cc5c(cc3[C@@H]1[C@@H]24)OCO5 ZINC000034505096 525655390 /nfs/dbraw/zinc/65/53/90/525655390.db2.gz GMTJIWUFFXGFHH-NRRZXPMOSA-N 0 0 356.374 2.967 40 30 biogenic,in-vitro FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@H]1C2 ZINC000253476405 526209448 /nfs/dbraw/zinc/20/94/48/526209448.db2.gz IUVZTUKGYOYDHT-VDXPRGBYSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN CC1=C(NNC2C(=O)c3ccccc3C2=O)C(=O)[C@@H](c2ccccc2)[C@H]1C ZINC001554504431 1075624098 /nfs/dbraw/zinc/62/40/98/1075624098.db2.gz LFPFWATWFZAGFU-YVEFUNNKSA-N 0 0 360.413 2.805 40 30 FFEBRN COC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218154177 209662728 /nfs/dbraw/zinc/66/27/28/209662728.db2.gz NIVOSQLITCKFAG-GBESFXJTSA-N 0 0 371.414 2.511 40 30 FFEBRN CCOC(=O)C(=CNC([S-])=[NH+]c1ccc(OCC)cc1)C(=O)OCC ZINC000005499883 219684832 /nfs/dbraw/zinc/68/48/32/219684832.db2.gz XOMTYPXRGGMOAM-UHFFFAOYSA-N 0 0 366.439 2.793 40 30 FFEBRN COC(=O)C1=C(C(C)=O)[C@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 ZINC000001104776 209386087 /nfs/dbraw/zinc/38/60/87/209386087.db2.gz WJZUACZZPZKWQV-LBPRGKRZSA-N 0 0 368.180 2.608 40 30 FFEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccccn2)cc1 ZINC000000808062 209377985 /nfs/dbraw/zinc/37/79/85/209377985.db2.gz LUWCOMWXHQHAPJ-QGZVFWFLSA-N 0 0 366.373 2.747 40 30 FFEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2cccnc2)cc1 ZINC000000808058 209376824 /nfs/dbraw/zinc/37/68/24/209376824.db2.gz PBOAJJSLIHEDLW-KRWDZBQOSA-N 0 0 366.373 2.747 40 30 FFEBRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118924065 209348829 /nfs/dbraw/zinc/34/88/29/209348829.db2.gz UWMKPWKZGHRUQC-SQQNWLPGSA-N 0 0 358.478 2.831 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317254 209223823 /nfs/dbraw/zinc/22/38/23/209223823.db2.gz ULZMFLOMHBUJAE-YXEAAEFPSA-N 0 0 372.899 2.742 40 30 FFEBRN Cc1c(NN=C(C#N)c2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C ZINC000004344438 207015439 /nfs/dbraw/zinc/01/54/39/207015439.db2.gz NFIPELIBJZBTEP-JJIBRWJFSA-N 0 0 371.404 2.701 40 30 FFEBRN C[S@](=O)[C@@H]1CCCC[C@]1(O)CSc1nc2c(cc1C#N)CCCC2 ZINC000005353527 207095914 /nfs/dbraw/zinc/09/59/14/207095914.db2.gz FWTFALTUGIYPJQ-SDWUMEBZSA-N 0 0 364.536 2.976 40 30 FFEBRN CN1CCN(c2ccc(/C=C3/S/C(=N\c4ccccc4)NC3=O)o2)CC1 ZINC000005810355 207118156 /nfs/dbraw/zinc/11/81/56/207118156.db2.gz KRMZERMKAFQLTH-DTQAZKPQSA-N 0 0 368.462 2.923 40 30 FFEBRN CC(C)c1nc(N(C)C)cc([N-]N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)[nH+]1 ZINC000005849608 207118988 /nfs/dbraw/zinc/11/89/88/207118988.db2.gz DUTFOVGXXSUZMB-QGMBQPNBSA-N 0 0 372.385 2.749 40 30 FFEBRN NC(=O)CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O ZINC000020522248 207741710 /nfs/dbraw/zinc/74/17/10/207741710.db2.gz KNNDLRRVMJLKIS-BSBNDGSWSA-N 0 0 353.447 2.736 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C ZINC000032506632 208029442 /nfs/dbraw/zinc/02/94/42/208029442.db2.gz UYVYPCMBXZHVQX-UICBKRPASA-N 0 0 366.508 2.787 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccccc2F)cc1OC ZINC000005408819 263341161 /nfs/dbraw/zinc/34/11/61/263341161.db2.gz ZMIJEZALMFRQDV-MRXNPFEDSA-N 0 0 357.337 2.709 40 30 FFEBRN C=CCn1nnc(NC(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)n1 ZINC000010010772 263362830 /nfs/dbraw/zinc/36/28/30/263362830.db2.gz AEBNGHLVFXKCMA-UHFFFAOYSA-N 0 0 364.774 2.888 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000000795021 506231578 /nfs/dbraw/zinc/23/15/78/506231578.db2.gz ZADQUMWBSYNJNV-RHSMWYFYSA-N 0 0 369.373 2.743 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cccc(OC)c1 ZINC000004944615 506409347 /nfs/dbraw/zinc/40/93/47/506409347.db2.gz ARAVYJBXMTZTRE-CYBMUJFWSA-N 0 0 357.435 2.541 40 30 FFEBRN C=CCN1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1 ZINC000004992836 506412015 /nfs/dbraw/zinc/41/20/15/506412015.db2.gz TVERLAUBMYZBFH-BBWFWOEESA-N 0 0 361.873 2.966 40 30 FFEBRN CCOc1ccc(/C=N/n2cnnc2-n2nc(C)cc2C)c(OCC)c1 ZINC000005953530 506463334 /nfs/dbraw/zinc/46/33/34/506463334.db2.gz MJRJRLUWNZXHJM-RGVLZGJSSA-N 0 0 354.414 2.760 40 30 FFEBRN C#CCN1c2ccccc2[C@@]2(c3[nH]c4ccccc4c3CCN2C(C)=O)C1=O ZINC000013635438 506947879 /nfs/dbraw/zinc/94/78/79/506947879.db2.gz RXLKZYDLWDUXRY-HSZRJFAPSA-N 0 0 369.424 2.796 40 30 FFEBRN COc1ccc(CN2C(=O)[C@@H](CC(N)=O)S/C2=N\c2ccccc2)cc1 ZINC000020248776 507215555 /nfs/dbraw/zinc/21/55/55/507215555.db2.gz ZKXDHLXJXJDCTP-BSBNDGSWSA-N 0 0 369.446 2.702 40 30 FFEBRN CCOc1cccc2c(C)nc(Nc3nc(C)c(CC#N)c(=O)[nH]3)nc12 ZINC000020673248 507232077 /nfs/dbraw/zinc/23/20/77/507232077.db2.gz IOQZRBQMFPLKFR-UHFFFAOYSA-N 0 0 350.382 2.538 40 30 FFEBRN O=C1CCCC2=C1[C@@H](c1ccco1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000022607092 507299890 /nfs/dbraw/zinc/29/98/90/507299890.db2.gz ALTRAKSOGLGBCF-MRXNPFEDSA-N 0 0 366.421 2.918 40 30 FFEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O ZINC000252514332 509847493 /nfs/dbraw/zinc/84/74/93/509847493.db2.gz CKGXFOMIYWVMJF-BFHYXJOUSA-N 0 0 358.257 2.506 40 30 FFEBRN C#CCOc1c(Cl)cc(C=NN2C(=S)N=NC2C)cc1OCC ZINC000408881570 513094405 /nfs/dbraw/zinc/09/44/05/513094405.db2.gz NCTGGUCDQBEUJR-RQZCQDPDSA-N 0 0 350.831 2.822 40 30 FFEBRN FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(N2CCOCC2)o1 ZINC000409035310 513097345 /nfs/dbraw/zinc/09/73/45/513097345.db2.gz JNVVGRRQUNRNRJ-SCDVKCJHSA-N 0 0 363.233 2.830 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C1=O ZINC000409127853 513099571 /nfs/dbraw/zinc/09/95/71/513099571.db2.gz KCWYPIXOGBTVIU-RVDMUPIBSA-N 0 0 352.346 2.812 40 30 FFEBRN C=CCN(c1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224372868 518807445 /nfs/dbraw/zinc/80/74/45/518807445.db2.gz HZEGDPZILUDXDG-UHFFFAOYSA-N 0 0 356.447 2.960 40 30 FFEBRN C=CCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000224845492 519035961 /nfs/dbraw/zinc/03/59/61/519035961.db2.gz SRXIMTAMEYMHOV-UHFFFAOYSA-N 0 0 361.419 2.848 40 30 FFEBRN CCCCCCCCOC(=O)CSc1nc(C(=O)OC)cc(=O)[nH]1 ZINC000103011275 520039752 /nfs/dbraw/zinc/03/97/52/520039752.db2.gz CEURKFJVWQMEIU-UHFFFAOYSA-N 0 0 356.444 2.965 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]12)O3 ZINC000230107044 209877727 /nfs/dbraw/zinc/87/77/27/209877727.db2.gz BITFKDUCQOBZDL-QVJKNBKESA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN Cc1ccc(S(=O)(=O)NN=CC2=NC(=O)C(C)N2c2ccccc2)cc1 ZINC000001057534 219360591 /nfs/dbraw/zinc/36/05/91/219360591.db2.gz ZXZCOFGPPSOCPT-XDHOZWIPSA-N 0 0 370.434 2.507 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OCC)CC(=O)N2 ZINC000004944315 209430214 /nfs/dbraw/zinc/43/02/14/209430214.db2.gz NSXLABJFEHCJRY-GFCCVEGCSA-N 0 0 357.435 2.921 40 30 FFEBRN Cc1c(C#N)c(NC(=O)Cc2ccccc2)sc1C(=O)N1CCOCC1 ZINC000000871380 209378444 /nfs/dbraw/zinc/37/84/44/209378444.db2.gz DSTIDULMAYBCHI-UHFFFAOYSA-N 0 0 369.446 2.582 40 30 FFEBRN COc1ccc(/N=N/c2c(N)nn3c2nc(N)c(C#N)c3SC)cc1 ZINC000104824312 209263312 /nfs/dbraw/zinc/26/33/12/209263312.db2.gz WBJJRZCWGRPEMA-QZQOTICOSA-N 0 0 354.399 2.911 40 30 FFEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(C)=O ZINC000223257954 209174734 /nfs/dbraw/zinc/17/47/34/209174734.db2.gz WFIJUGGCULLKOY-OAQYLSRUSA-N 0 0 366.461 2.957 40 30 FFEBRN C=CCOc1ccc(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)cc1 ZINC000044839072 206660818 /nfs/dbraw/zinc/66/08/18/206660818.db2.gz RBBDNUVSOKJTBO-UHFFFAOYSA-N 0 0 361.419 2.980 40 30 FFEBRN Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1 ZINC000065748881 206704124 /nfs/dbraw/zinc/70/41/24/206704124.db2.gz SRYHEPKRXGABEM-AEFFLSMTSA-N 0 0 366.410 2.594 40 30 in-vitro FFEBRN C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000004538170 207026590 /nfs/dbraw/zinc/02/65/90/207026590.db2.gz SCYMYXTZOKUKOO-PWARDMBESA-N 0 0 350.874 2.596 40 30 FFEBRN C=CCN1C(=O)[C@H](CC)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000004538067 207027112 /nfs/dbraw/zinc/02/71/12/207027112.db2.gz SZGIHUNMFMMJGN-VUAZUDAXSA-N 0 0 352.481 2.834 40 30 FFEBRN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000005408875 207099150 /nfs/dbraw/zinc/09/91/50/207099150.db2.gz LLSZTKOMAXZZBA-MEDUHNTESA-N 0 0 372.808 2.694 40 30 FFEBRN O=C1C=C[C@H](Nc2ccccc2[N+](=O)[O-])[C@@H]1Nc1ccccc1[N+](=O)[O-] ZINC000005487633 207102318 /nfs/dbraw/zinc/10/23/18/207102318.db2.gz AXTFFAGFVLSOTN-GUYCJALGSA-N 0 0 354.322 2.903 40 30 FFEBRN COC(=O)[C@@]1(C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC[C@@H]1C ZINC000005812304 207117867 /nfs/dbraw/zinc/11/78/67/207117867.db2.gz LWLNBYRIVLIODI-CBEXDCQMSA-N 0 0 352.456 2.629 40 30 FFEBRN FC(F)(F)c1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccccc1 ZINC000028114205 207949825 /nfs/dbraw/zinc/94/98/25/207949825.db2.gz VAEQWQHBOXAKPS-VXLYETTFSA-N 0 0 371.388 2.605 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C ZINC000036638708 208168634 /nfs/dbraw/zinc/16/86/34/208168634.db2.gz YAIUEQOOISCNKR-ZFYPWPBMSA-N 0 0 366.508 2.643 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 ZINC000223114046 209018066 /nfs/dbraw/zinc/01/80/66/209018066.db2.gz YMDWWIRYGPDYSF-UHFFFAOYSA-N 0 0 360.435 2.511 40 30 FFEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000095915239 209086782 /nfs/dbraw/zinc/08/67/82/209086782.db2.gz CKUCNCSPEPZPDZ-WPIBOPBSSA-N 0 0 366.508 2.724 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000005408719 263340979 /nfs/dbraw/zinc/34/09/79/263340979.db2.gz NYVHCEPZFQQZTI-QGZVFWFLSA-N 0 0 369.373 2.618 40 30 FFEBRN N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2ccccc2)CC1 ZINC000022040542 263384974 /nfs/dbraw/zinc/38/49/74/263384974.db2.gz LJGLBDLERKFKGJ-UHFFFAOYSA-N 0 0 368.868 2.968 40 30 FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000001085662 506247443 /nfs/dbraw/zinc/24/74/43/506247443.db2.gz QXLTUWCXFGVJCG-LICLKQGHSA-N 0 0 358.379 2.702 40 30 FFEBRN Cc1sc(NC(=O)CSc2nncn2-c2ccccn2)c(C#N)c1C ZINC000004127005 506360297 /nfs/dbraw/zinc/36/02/97/506360297.db2.gz YSIUSQXWSPMZHE-UHFFFAOYSA-N 0 0 370.463 2.943 40 30 FFEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 ZINC000004890383 506402846 /nfs/dbraw/zinc/40/28/46/506402846.db2.gz LAGCSZSJPNPVFO-OAHLLOKOSA-N 0 0 358.467 2.822 40 30 FFEBRN CCC[C@H](CC[n+]1c(C)n(CC)c2ccc(C#N)cc21)S(=O)(=O)[O-] ZINC000004904778 506404576 /nfs/dbraw/zinc/40/45/76/506404576.db2.gz ZTHRGHJFPZRSTP-OAHLLOKOSA-O 0 0 350.464 2.575 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000006495282 506485232 /nfs/dbraw/zinc/48/52/32/506485232.db2.gz UWMKPWKZGHRUQC-RSWUNGFYSA-N 0 0 358.478 2.831 40 30 FFEBRN NC(=S)NNC(=CC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1 ZINC000006574857 506489032 /nfs/dbraw/zinc/48/90/32/506489032.db2.gz PCFADYHVEIBUEZ-NKVSQWTQSA-N 0 0 373.322 2.664 40 30 FFEBRN C=CCOc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 ZINC000008558842 506659042 /nfs/dbraw/zinc/65/90/42/506659042.db2.gz ULWSWMXLVNKASC-UHFFFAOYSA-N 0 0 360.435 2.900 40 30 FFEBRN O=C1C=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C=C1Br ZINC000013563657 506945693 /nfs/dbraw/zinc/94/56/93/506945693.db2.gz FWDSHJPFVAVWIK-DHDCSXOGSA-N 0 0 360.616 2.887 40 30 FFEBRN CCOC1(NS(=O)(=O)c2ccc(Cl)cc2)C(C)=CC(=O)C=C1C ZINC000016807591 507106910 /nfs/dbraw/zinc/10/69/10/507106910.db2.gz MUFGMLLSIUVMGV-UHFFFAOYSA-N 0 0 355.843 2.826 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 ZINC000019138763 507157804 /nfs/dbraw/zinc/15/78/04/507157804.db2.gz WLPOCMLYEXBSEZ-KRWDZBQOSA-N 0 0 352.390 2.615 40 30 FFEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCN(Cc3cnn(CC)c3)CC1)C2 ZINC000019524952 507177503 /nfs/dbraw/zinc/17/75/03/507177503.db2.gz RRVTWMHLIZYARK-RXVVDRJESA-N 0 0 356.514 2.930 40 30 FFEBRN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C)nn32)c1 ZINC000022608111 507300976 /nfs/dbraw/zinc/30/09/76/507300976.db2.gz WPOVEXVHUYARHD-MLCYQJTMSA-N 0 0 354.410 2.872 40 30 FFEBRN Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccco2)cc1 ZINC000107645372 507861602 /nfs/dbraw/zinc/86/16/02/507861602.db2.gz QEDPVCLCXHMUJA-MFOYZWKCSA-N 0 0 350.342 2.799 40 30 FFEBRN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(N)C#N)cc1 ZINC000218117230 509274855 /nfs/dbraw/zinc/27/48/55/509274855.db2.gz QNSADAPKWAPAFK-YESZJQIVSA-N 0 0 362.838 2.509 40 30 FFEBRN COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(N)C#N)cc1 ZINC000218117419 509275019 /nfs/dbraw/zinc/27/50/19/509275019.db2.gz QNSADAPKWAPAFK-GVDBMIGSSA-N 0 0 362.838 2.509 40 30 FFEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225003490 509363080 /nfs/dbraw/zinc/36/30/80/509363080.db2.gz JXHRZMWRUGVUJS-UHFFFAOYSA-N 0 0 362.363 2.705 40 30 FFEBRN Cc1cccc(-n2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000256047433 509942978 /nfs/dbraw/zinc/94/29/78/509942978.db2.gz MLVDQUBMLJRTEH-UHFFFAOYSA-N 0 0 358.449 2.770 40 30 FFEBRN COC(=O)c1cccc(Cn2cc(/C=N/n3cnnc3)c3ccccc32)c1 ZINC000408543139 513086208 /nfs/dbraw/zinc/08/62/08/513086208.db2.gz PKOFOHVHMGVLBW-AUEPDCJTSA-N 0 0 359.389 2.950 40 30 FFEBRN O=[N+]([O-])c1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)ccc1N1CCOCC1 ZINC000408591977 513088215 /nfs/dbraw/zinc/08/82/15/513088215.db2.gz WVEZGUDASOXJDU-XDHOZWIPSA-N 0 0 366.381 2.754 40 30 FFEBRN CCCCCCCCNS(=O)(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000408721123 513092651 /nfs/dbraw/zinc/09/26/51/513092651.db2.gz CYSFVTOLZXTXPC-UHFFFAOYSA-N 0 0 366.483 2.979 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2C)C(=O)NC1=S ZINC000408902961 513096068 /nfs/dbraw/zinc/09/60/68/513096068.db2.gz SRTOAQAFPULFOG-GHRIWEEISA-N 0 0 369.490 2.798 40 30 FFEBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC#N)C1=O ZINC000409011478 513097597 /nfs/dbraw/zinc/09/75/97/513097597.db2.gz NLKXWRSNWLXBSC-IWQAVIMZSA-N 0 0 360.391 2.577 40 30 FFEBRN COCc1cc(C)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c1C#N ZINC000409368500 513101710 /nfs/dbraw/zinc/10/17/10/513101710.db2.gz ZCUPVUXBFCZOQK-UHFFFAOYSA-N 0 0 353.422 2.937 40 30 FFEBRN Cc1cnccc1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294862 518558269 /nfs/dbraw/zinc/55/82/69/518558269.db2.gz VPRYGOJZHAFMMW-FQEVSTJZSA-N 0 0 371.448 2.949 40 30 FFEBRN C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224869138 518814373 /nfs/dbraw/zinc/81/43/73/518814373.db2.gz RYIOSCDXUFLMQF-UHFFFAOYSA-N 0 0 361.419 2.863 40 30 FFEBRN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N(C)[C@H]1CCCN(c2ccccc2)C1=O ZINC000574749014 519313493 /nfs/dbraw/zinc/31/34/93/519313493.db2.gz CUJWYVTXDRLSOF-NEWSRXKRSA-N 0 0 371.481 2.805 40 30 FFEBRN CCOCCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 ZINC000057760576 519894335 /nfs/dbraw/zinc/89/43/35/519894335.db2.gz GXANDIFOAZRJCD-UHFFFAOYSA-N 0 0 374.444 2.824 40 30 FFEBRN COc1cc(/C=N/n2cnnc2)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000015018781 522004431 /nfs/dbraw/zinc/00/44/31/522004431.db2.gz FNKREXSYKKMQSK-AWQFTUOYSA-N 0 0 353.338 2.656 40 30 FFEBRN Cc1cc(=O)oc2cc(OCC(=O)OC/C(=N/O)c3ccccc3)ccc12 ZINC000004917878 526149387 /nfs/dbraw/zinc/14/93/87/526149387.db2.gz LNEMUAXJTRKCGO-FXBPSFAMSA-N 0 0 367.357 2.902 40 30 FFEBRN C[C@H](C(=O)ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)s1 ZINC000001651351 526188432 /nfs/dbraw/zinc/18/84/32/526188432.db2.gz LQDBIMGBVIWJJD-NSHDSACASA-N 0 0 357.387 2.690 40 30 FFEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c1 ZINC000205873341 985522732 /nfs/dbraw/zinc/52/27/32/985522732.db2.gz LJWUBMKJGFKBQL-FOWTUZBSSA-N 0 0 372.446 2.910 40 30 FFEBRN N#Cc1ccc(Cn2nc3n(c2=O)C(=O)N(c2ccc(Cl)cc2)C3)cc1 ZINC001547201315 1071931353 /nfs/dbraw/zinc/93/13/53/1071931353.db2.gz ZRTIBHXZJSQHOS-UHFFFAOYSA-N 0 0 365.780 2.606 40 30 FFEBRN CCN(CC)C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354925 219397755 /nfs/dbraw/zinc/39/77/55/219397755.db2.gz HDJHANLLPMQKEJ-UHFFFAOYSA-N 0 0 357.435 2.838 40 30 FFEBRN Cc1c(/N=C/c2ccc(N3CCOCC3)o2)c(=O)n(-c2ccccc2)n1C ZINC000001030102 209386514 /nfs/dbraw/zinc/38/65/14/209386514.db2.gz HFUWUMLLCYNCCV-KGENOOAVSA-N 0 0 366.421 2.665 40 30 FFEBRN CC(=O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C ZINC000118933639 209350279 /nfs/dbraw/zinc/35/02/79/209350279.db2.gz UJCIAYKVFFBSLE-QKSWPAOXSA-N 0 0 364.457 2.757 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000118929733 209348956 /nfs/dbraw/zinc/34/89/56/209348956.db2.gz VZDIQCCVBGYEMW-RGDQPOFZSA-N 0 0 374.452 2.843 40 30 FFEBRN O=C1c2ccccc2N/C1=C1\C=CC2=C(C1=O)[C@H](O)c1ccccc1C2=O ZINC000100643779 209216418 /nfs/dbraw/zinc/21/64/18/209216418.db2.gz HNSCANPQNGSUPL-PHKMIBKXSA-N 0 0 355.349 2.914 40 30 FFEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(Br)c1)[C@@H]1C=C[C@H]2CC1 ZINC000004305355 207012971 /nfs/dbraw/zinc/01/29/71/207012971.db2.gz VOZDCUJQJWMUDR-VHRAMJRJSA-N 0 0 359.223 2.980 40 30 FFEBRN CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1C#N ZINC000004575557 207029326 /nfs/dbraw/zinc/02/93/26/207029326.db2.gz NKVKUZHSQOVLFP-UHFFFAOYSA-N 0 0 358.361 2.965 40 30 FFEBRN CSc1c(C#N)c(N)nc2c(/N=N/c3cccc([N+](=O)[O-])c3)c(N)nn21 ZINC000016248717 207581966 /nfs/dbraw/zinc/58/19/66/207581966.db2.gz NWUMNLBHCOXCNJ-FMQUCBEESA-N 0 0 369.370 2.811 40 30 FFEBRN C=CCOC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2OC)C1 ZINC000073635756 208188059 /nfs/dbraw/zinc/18/80/59/208188059.db2.gz ASMFPBYHJRWMJG-JTQLQIEISA-N 0 0 354.200 2.540 40 30 FFEBRN CSC(=N)NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000073173776 208188853 /nfs/dbraw/zinc/18/88/53/208188853.db2.gz XQMJSDXMUFHKER-PQMHYQBVSA-N 0 0 367.066 2.929 40 30 FFEBRN N#Cc1ccc(C(=O)Cn2nc(Br)nc2Br)cc1 ZINC000071978781 208791873 /nfs/dbraw/zinc/79/18/73/208791873.db2.gz FXXAVDMQWNPEGQ-UHFFFAOYSA-N 0 0 370.004 2.558 40 30 FFEBRN Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000052130004 132302344 /nfs/dbraw/zinc/30/23/44/132302344.db2.gz AJEYEWAMNDHWSC-UHFFFAOYSA-N 0 0 350.378 2.737 40 30 FFEBRN COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000005408855 263341082 /nfs/dbraw/zinc/34/10/82/263341082.db2.gz UXGUXRNQLSPAAI-QGZVFWFLSA-N 0 0 369.373 2.578 40 30 FFEBRN COc1cc(/C=N\N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000031841307 263392440 /nfs/dbraw/zinc/39/24/40/263392440.db2.gz QOCUDWITGDNBBA-JCMHNJIXSA-N 0 0 369.465 2.864 40 30 FFEBRN O=C1CSC(=S)N1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000409214884 263542479 /nfs/dbraw/zinc/54/24/79/263542479.db2.gz YQGLCGRRNHKRLY-UUILKARUSA-N 0 0 360.214 2.552 40 30 FFEBRN C/C(=N\N=C\c1cccc2ccccc12)c1nnn(-c2nonc2N)c1C ZINC000001436667 506262758 /nfs/dbraw/zinc/26/27/58/506262758.db2.gz XUWPWCDERNQHBE-CLVAPQHMSA-N 0 0 360.381 2.537 40 30 FFEBRN COc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2 ZINC000004965765 506408951 /nfs/dbraw/zinc/40/89/51/506408951.db2.gz QWKRZWDPQFOBSQ-UHFFFAOYSA-N 0 0 365.389 2.975 40 30 FFEBRN CCOc1ccc(/C=N/n2cnnc2-n2nc(C)cc2C)cc1OCC ZINC000005953733 506463277 /nfs/dbraw/zinc/46/32/77/506463277.db2.gz HHGNUMGEJXKNAJ-RGVLZGJSSA-N 0 0 354.414 2.760 40 30 FFEBRN CCOC(=O)COc1ccc(C=C2C(=O)CC(C)(C)CC2=O)cc1OC ZINC000006154508 506470050 /nfs/dbraw/zinc/47/00/50/506470050.db2.gz VXWXBFNAGATQCI-UHFFFAOYSA-N 0 0 360.406 2.979 40 30 FFEBRN Cn1c2ccccc2nc1NN=Cc1cn(CCC(N)=O)c2ccccc12 ZINC000007343396 506553801 /nfs/dbraw/zinc/55/38/01/506553801.db2.gz ZAOQBPZOXWXACV-WSDLNYQXSA-N 0 0 360.421 2.849 40 30 FFEBRN N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 ZINC000008126475 506623888 /nfs/dbraw/zinc/62/38/88/506623888.db2.gz UPKRHJOKWZTRCX-UHFFFAOYSA-N 0 0 369.446 2.789 40 30 FFEBRN COC(=O)c1cc(NN=C2C(=O)C=Cc3ccccc32)cc(C(=O)OC)c1 ZINC000018062258 507134768 /nfs/dbraw/zinc/13/47/68/507134768.db2.gz WJEUDCYUAMGTIZ-RELWKKBWSA-N 0 0 364.357 2.672 40 30 FFEBRN COc1ccc2nc(NC3=NCN(C4CCCCC4)CN3)nc(C)c2c1 ZINC000019332627 507165552 /nfs/dbraw/zinc/16/55/52/507165552.db2.gz VUDHALVPYWSQBE-UHFFFAOYSA-N 0 0 354.458 2.677 40 30 FFEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 ZINC000057124067 507177532 /nfs/dbraw/zinc/17/75/32/507177532.db2.gz SJQDPBNAOPRAKX-UHFFFAOYSA-N 0 0 372.446 2.961 40 30 FFEBRN COCc1cc(C)nc(N2CCN(c3ccccc3OC)CC2)c1C#N ZINC000025766614 507531460 /nfs/dbraw/zinc/53/14/60/507531460.db2.gz IFPSGFBRJBBMPI-UHFFFAOYSA-N 0 0 352.438 2.743 40 30 FFEBRN N#Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4cccnc4[nH]3)C2)c1 ZINC000096112142 508206708 /nfs/dbraw/zinc/20/67/08/508206708.db2.gz PSNJQIIHDGKXAJ-WBVHZDCISA-N 0 0 351.385 2.569 40 30 biogenic,in-vitro FFEBRN CCOC(=O)[C@H]1C(=O)C=C(C)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1 ZINC000102687172 508281577 /nfs/dbraw/zinc/28/15/77/508281577.db2.gz AVFICRAHJIFRSB-KSZLIROESA-N 0 0 360.406 2.666 40 30 FFEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)C2(C#N)C#N)cc1 ZINC000218163777 509274176 /nfs/dbraw/zinc/27/41/76/509274176.db2.gz ARCRRCFZVYYDQH-QZTJIDSGSA-N 0 0 366.398 2.697 40 30 FFEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)CO)cc1 ZINC000218376810 509276575 /nfs/dbraw/zinc/27/65/75/509276575.db2.gz UXFDVQWDMPUCPL-VAMGGRTRSA-N 0 0 355.459 2.999 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218370051 509276782 /nfs/dbraw/zinc/27/67/82/509276782.db2.gz ICDOBAHSDXGFIS-ZIFCJYIRSA-N 0 0 373.405 2.838 40 30 FFEBRN N#Cc1ccc(I)c(OCC(=O)C2CCOCC2)c1 ZINC000281092384 511716263 /nfs/dbraw/zinc/71/62/63/511716263.db2.gz XMELUMOQGSTJBJ-UHFFFAOYSA-N 0 0 371.174 2.537 40 30 FFEBRN C#CCOc1c(Br)cc(/C=C2/N=C(C)OC2=O)cc1OC ZINC000408811228 513093954 /nfs/dbraw/zinc/09/39/54/513093954.db2.gz ACAHJAMSDUTEEM-KPKJPENVSA-N 0 0 350.168 2.786 40 30 FFEBRN C/N=C1/S/C(=C/c2ccc(I)cc2)C(=O)N1C ZINC000408929867 513095918 /nfs/dbraw/zinc/09/59/18/513095918.db2.gz PBJLBZUMZPIYCT-ZZZNDOSKSA-N 0 0 358.204 2.823 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCC)c(Br)c2)C1=O ZINC000409139198 513099251 /nfs/dbraw/zinc/09/92/51/513099251.db2.gz BGXRNXUWCWBNST-FMIVXFBMSA-N 0 0 351.200 2.927 40 30 FFEBRN C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1C ZINC000225936475 518886443 /nfs/dbraw/zinc/88/64/43/518886443.db2.gz GSRXEIMBYCHLIL-UHFFFAOYSA-N 0 0 372.490 2.797 40 30 FFEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000225421529 519039028 /nfs/dbraw/zinc/03/90/28/519039028.db2.gz JHVWZSPMCHYBIL-UHFFFAOYSA-N 0 0 360.435 2.754 40 30 FFEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(C)o2)nc1 ZINC000006408126 520798629 /nfs/dbraw/zinc/79/86/29/520798629.db2.gz QMMNINVGEUSLCJ-QGOAFFKASA-N 0 0 350.444 2.850 40 30 FFEBRN CN(CCOc1ccc(C=C2NC(=O)SC2=O)cc1)c1ccccn1 ZINC000100028451 522903857 /nfs/dbraw/zinc/90/38/57/522903857.db2.gz SBGOQFQSRUQILD-NTCAYCPXSA-N 0 0 355.419 2.921 40 30 FFEBRN CS/C(=N\N=C(\C)c1ccccn1)N1CCN(c2ccccn2)CC1 ZINC000017126123 525287046 /nfs/dbraw/zinc/28/70/46/525287046.db2.gz BPWYMNLLHXKAAT-QNCMDHRXSA-N 0 0 354.483 2.742 40 30 FFEBRN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000102694292 535306579 /nfs/dbraw/zinc/30/65/79/535306579.db2.gz CCAYJYCNLMYTHL-KFWWJZLASA-N 0 0 368.437 2.802 40 30 FFEBRN C[C@H](NC(=O)N1CC[C@@](F)(CO)C1)c1ccc(OCC2CC2)c(F)c1 ZINC000328704480 729794751 /nfs/dbraw/zinc/79/47/51/729794751.db2.gz OVENNIVMKOQXHB-SGTLLEGYSA-N 0 0 354.397 2.996 40 30 FFEBRN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)CC1C ZINC001560404588 1076271314 /nfs/dbraw/zinc/27/13/14/1076271314.db2.gz MRQPPEPATVEOQY-KRWDZBQOSA-N 0 0 351.762 2.769 40 30 FFEBRN COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc(Br)c1O ZINC000005657154 210086682 /nfs/dbraw/zinc/08/66/82/210086682.db2.gz AIEBTLHPLNEXNE-WDZFZDKYSA-N 0 0 364.199 2.678 40 30 FFEBRN N#Cc1ccc([C@@H]2c3c(c4ccccc4oc3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000001070314 219364616 /nfs/dbraw/zinc/36/46/16/219364616.db2.gz ZKMSGLLJUTYOPH-CQSZACIVSA-N 0 0 361.313 2.593 40 30 FFEBRN CC(C)(C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354927 219397521 /nfs/dbraw/zinc/39/75/21/219397521.db2.gz BZBACNPWGWYOCN-UHFFFAOYSA-N 0 0 357.435 2.884 40 30 FFEBRN C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(C(F)(F)F)n1 ZINC000225926243 222879615 /nfs/dbraw/zinc/87/96/15/222879615.db2.gz BDNUANJATHJGEH-UHFFFAOYSA-N 0 0 372.401 2.909 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000089212820 212029580 /nfs/dbraw/zinc/02/95/80/212029580.db2.gz NVSHISLFEZMWSB-UHFFFAOYSA-N 0 0 350.440 2.731 40 30 FFEBRN COc1ccc(OC)c([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C)nn32)c1 ZINC000022608117 211356883 /nfs/dbraw/zinc/35/68/83/211356883.db2.gz WPOVEXVHUYARHD-YPMLDQLKSA-N 0 0 354.410 2.872 40 30 FFEBRN COC(=O)c1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O ZINC000036612764 211125052 /nfs/dbraw/zinc/12/50/52/211125052.db2.gz MOXSAMJLCJQEAO-LFIBNONCSA-N 0 0 368.345 2.993 40 30 FFEBRN N#Cc1cccc(N2C[C@]3(CCN(C(=O)c4ccsc4)C3)CC2=O)c1 ZINC000096238898 222094176 /nfs/dbraw/zinc/09/41/76/222094176.db2.gz BCNWJPLHZZLMDD-LJQANCHMSA-N 0 0 351.431 2.889 40 30 FFEBRN CC(=O)Oc1ccc(NC2=CC(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000100248032 222239411 /nfs/dbraw/zinc/23/94/11/222239411.db2.gz WWRFCPHLURGSQI-UHFFFAOYSA-N 0 0 352.302 2.895 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C ZINC000101312873 222268854 /nfs/dbraw/zinc/26/88/54/222268854.db2.gz NKQUDKCPKGZFEQ-YTRIFDNDSA-N 0 0 366.508 2.705 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312099 222269063 /nfs/dbraw/zinc/26/90/63/222269063.db2.gz SSQPQCCBSXNMAQ-NHYXNVPJSA-N 0 0 366.508 2.643 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C ZINC000101309893 222269109 /nfs/dbraw/zinc/26/91/09/222269109.db2.gz KRSNXWFYRSSFDA-NIQMNWOISA-N 0 0 366.508 2.705 40 30 FFEBRN COc1ccc(OC)c([C@H]2O[C@@]3(C)OC(=N)[C@](C#N)([C@H]3C)C2(C#N)C#N)c1 ZINC000102718843 222305408 /nfs/dbraw/zinc/30/54/08/222305408.db2.gz GFHRKJBJWRYYFO-JKIJHMCWSA-N 0 0 366.377 2.678 40 30 FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1 ZINC000001085213 263142352 /nfs/dbraw/zinc/14/23/52/263142352.db2.gz OEGGITZREBJOIA-YBFXNURJSA-N 0 0 373.434 2.811 40 30 FFEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(N)=O)c3c2cccc3CC)C1=O ZINC000409127384 263531370 /nfs/dbraw/zinc/53/13/70/263531370.db2.gz DALQYVPXYMUIPL-DHDCSXOGSA-N 0 0 369.446 2.911 40 30 FFEBRN CCCCCCCn1c2c(nc1N1CCCCCC1)n(C)c(=O)[nH]c2=O ZINC000003062433 506309857 /nfs/dbraw/zinc/30/98/57/506309857.db2.gz XIRCNUHRVZKIKQ-UHFFFAOYSA-N 0 0 361.490 2.774 40 30 FFEBRN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCC)n3C)cc1 ZINC000004944507 506409276 /nfs/dbraw/zinc/40/92/76/506409276.db2.gz YQZORHYLGIMDJU-AWEZNQCLSA-N 0 0 371.462 2.931 40 30 FFEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000006367883 506478566 /nfs/dbraw/zinc/47/85/66/506478566.db2.gz IIMSJIMYWZECAS-LDADJPATSA-N 0 0 371.353 2.786 40 30 FFEBRN C[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C ZINC000028915610 507750123 /nfs/dbraw/zinc/75/01/23/507750123.db2.gz JCIRXHGMDKZXCS-KDQYPKSJSA-N 0 0 352.500 2.713 40 30 FFEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C#N)COC ZINC000218201550 509274498 /nfs/dbraw/zinc/27/44/98/509274498.db2.gz HBYFUTQLFZHCFK-MCIONIFRSA-N 0 0 358.257 2.506 40 30 FFEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)C2(C#N)C#N)cc1 ZINC000218103703 509275027 /nfs/dbraw/zinc/27/50/27/509275027.db2.gz SAHCEUBHALDEOM-MSOLQXFVSA-N 0 0 352.415 2.977 40 30 FFEBRN N#C[C@@]1(CO)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218506848 509278252 /nfs/dbraw/zinc/27/82/52/509278252.db2.gz PMDUAGOOQXJPRP-YESZJQIVSA-N 0 0 365.813 2.921 40 30 FFEBRN N#C[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000242728094 509848822 /nfs/dbraw/zinc/84/88/22/509848822.db2.gz YSUXMOJVPFRMHW-OAGGEKHMSA-N 0 0 350.802 2.640 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C ZINC000245229441 509885039 /nfs/dbraw/zinc/88/50/39/509885039.db2.gz YAIUEQOOISCNKR-UPHCMFRUSA-N 0 0 366.508 2.643 40 30 FFEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000256046309 509942607 /nfs/dbraw/zinc/94/26/07/509942607.db2.gz FEAWIHDEBNOHNH-UHFFFAOYSA-N 0 0 358.449 2.770 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257350118 509981744 /nfs/dbraw/zinc/98/17/44/509981744.db2.gz UWMKPWKZGHRUQC-PQSBJRAQSA-N 0 0 358.478 2.831 40 30 FFEBRN CC(=O)Nc1ccc(Nc2cc(-c3ccccn3)nc(NCCO)n2)cc1 ZINC000328973136 511959274 /nfs/dbraw/zinc/95/92/74/511959274.db2.gz DZCYMXCEXBOCDN-UHFFFAOYSA-N 0 0 364.409 2.716 40 30 FFEBRN C/N=C1/S/C(=C\c2cc(Br)cc(OC)c2OC)C(=O)N1C ZINC000408849956 513094715 /nfs/dbraw/zinc/09/47/15/513094715.db2.gz BOZPPEXKHPFGPO-HKVQIXTNSA-N 0 0 371.256 2.998 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccccc2C)C(=O)NC1=S ZINC000408964255 513095552 /nfs/dbraw/zinc/09/55/52/513095552.db2.gz QFIPKOFPMIENDX-NTCAYCPXSA-N 0 0 351.431 2.598 40 30 FFEBRN C=CCN1C(=O)/C(=C\c2cc(Cl)ccc2OCC)C(=O)NC1=S ZINC000409095480 513098800 /nfs/dbraw/zinc/09/88/00/513098800.db2.gz HYAGOLAYUSYHST-XFXZXTDPSA-N 0 0 350.827 2.551 40 30 FFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1C ZINC000409288877 513100593 /nfs/dbraw/zinc/10/05/93/513100593.db2.gz CKWOHSYVYPPQQS-UHFFFAOYSA-N 0 0 359.227 2.942 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](OCc2ccccn2)CS3)c1 ZINC000575403032 518211742 /nfs/dbraw/zinc/21/17/42/518211742.db2.gz HSEWZVRHQKCQBP-SFHVURJKSA-N 0 0 365.458 2.870 40 30 FFEBRN Cn1ccnc1CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1 ZINC000585293403 518557352 /nfs/dbraw/zinc/55/73/52/518557352.db2.gz GWFGJOLGTDPHJU-QGZVFWFLSA-N 0 0 360.425 2.557 40 30 FFEBRN Cc1cc(C(F)(F)F)nn1CC(=N)NOC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000036612170 524207039 /nfs/dbraw/zinc/20/70/39/524207039.db2.gz NZAMPRBTRXBOGM-TUAOUCFPSA-N 0 0 358.364 2.852 40 30 FFEBRN C=CCNC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 ZINC000020449342 210156850 /nfs/dbraw/zinc/15/68/50/210156850.db2.gz NGRGMFXZEKHDLK-ZDUSSCGKSA-N 0 0 374.437 2.881 40 30 FFEBRN C=CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)C(C(=O)OCC)=C1C ZINC000017073766 210154947 /nfs/dbraw/zinc/15/49/47/210154947.db2.gz ZMXWULURECGXGF-WJDWOHSUSA-N 0 0 357.406 2.953 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032471 222675658 /nfs/dbraw/zinc/67/56/58/222675658.db2.gz CTHVNZYEIIDUDK-ZIFCJYIRSA-N 0 0 355.415 2.699 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1cc(OC)cc(OC)c1 ZINC000013684035 210143577 /nfs/dbraw/zinc/14/35/77/210143577.db2.gz HXUGCPSSEKANFB-UHFFFAOYSA-N 0 0 370.405 2.637 40 30 FFEBRN CCCc1nn2c(/C=N/NC(=S)NC)c(-c3ccccc3)nc2s1 ZINC000041074143 210043548 /nfs/dbraw/zinc/04/35/48/210043548.db2.gz CZYWMHARTSSUEK-VCHYOVAHSA-N 0 0 358.496 2.838 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000005445563 219680047 /nfs/dbraw/zinc/68/00/47/219680047.db2.gz SUXICDVSLJNVOW-QGZVFWFLSA-N 0 0 369.348 2.577 40 30 FFEBRN N#Cc1c(N)nc(SCC(=O)N2CCCCC2)c(C#N)c1-c1ccco1 ZINC000261526993 223075620 /nfs/dbraw/zinc/07/56/20/223075620.db2.gz UDOXXSJRYLDNAX-UHFFFAOYSA-N 0 0 367.434 2.772 40 30 FFEBRN COc1ccccc1/C=N/N1CCN(/N=C\c2ccccc2OC)CC1 ZINC000017422642 211186684 /nfs/dbraw/zinc/18/66/84/211186684.db2.gz UQZOCFQZJNFZPY-KBNZVFGVSA-N 0 0 352.438 2.689 40 30 FFEBRN CC(=O)N1CCc2c3ccccc3[nH]c2[C@]12c1ccccc1N(CC#N)C2=O ZINC000013635440 211043710 /nfs/dbraw/zinc/04/37/10/211043710.db2.gz TZYQXLXMPZOECV-QFIPXVFZSA-N 0 0 370.412 2.686 40 30 FFEBRN CCc1nc(CN2CCN(C(=O)c3ccc(C#N)cc3C)CC2)cs1 ZINC000162880978 251157603 /nfs/dbraw/zinc/15/76/03/251157603.db2.gz FWNOTNRACCUGNO-UHFFFAOYSA-N 0 0 354.479 2.844 40 30 FFEBRN CCCCCCCCC(=O)c1c(=O)cc(/C=N/NC(N)=S)oc1OC ZINC000001766838 210369627 /nfs/dbraw/zinc/36/96/27/210369627.db2.gz JSXMWMDEGVWBGJ-YBFXNURJSA-N 0 0 367.471 2.749 40 30 FFEBRN CC[C@@H](C#N)N(Cc1cccc(CN(C(C)=O)[C@H](C#N)CC)c1)C(C)=O ZINC000001647935 210364210 /nfs/dbraw/zinc/36/42/10/210364210.db2.gz UOONXSFQZJSYHA-PMACEKPBSA-N 0 0 354.454 2.988 40 30 FFEBRN Cc1ccc(C)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000020236754 220320390 /nfs/dbraw/zinc/32/03/90/220320390.db2.gz BTXGDCXYSVDVAG-UHFFFAOYSA-N 0 0 371.462 2.774 40 30 FFEBRN N#Cc1cccc(N2CCOC[C@]3(CCCN(c4nncs4)C3)C2)c1 ZINC000096076761 222013921 /nfs/dbraw/zinc/01/39/21/222013921.db2.gz HZDAQCGNHIEGSB-GOSISDBHSA-N 0 0 355.467 2.533 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2F)cc1OC ZINC000005408811 263341342 /nfs/dbraw/zinc/34/13/42/263341342.db2.gz ZMIJEZALMFRQDV-INIZCTEOSA-N 0 0 357.337 2.709 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000032504632 506260330 /nfs/dbraw/zinc/26/03/30/506260330.db2.gz OTGUYWADPVMQER-GGNAOWBESA-N 0 0 370.471 2.617 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 ZINC000032635405 506273105 /nfs/dbraw/zinc/27/31/05/506273105.db2.gz JUXDGROOCZMEKO-KRGDBVFUSA-N 0 0 370.471 2.536 40 30 FFEBRN COc1ccccc1/C=N\N=C1\NC(=O)[C@H](Cc2ccc(F)cc2)S1 ZINC000004866430 506400864 /nfs/dbraw/zinc/40/08/64/506400864.db2.gz KRALAFVFXGMXQM-VBNMEBLOSA-N 0 0 357.410 2.999 40 30 FFEBRN CC(N=Nc1ncnc(N)c1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000038203963 506435212 /nfs/dbraw/zinc/43/52/12/506435212.db2.gz WJTNAAYPGUMFDF-IDUWFGFVSA-N 0 0 351.164 2.566 40 30 FFEBRN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO ZINC000039205939 506448441 /nfs/dbraw/zinc/44/84/41/506448441.db2.gz DKATUDLICUZKEG-YNTOWDPBSA-N 0 0 358.478 2.689 40 30 FFEBRN O=[N+]([O-])c1ccc(N=NC2CN3CCN(C2)c2ccccc23)c([N+](=O)[O-])c1 ZINC000005593899 506449460 /nfs/dbraw/zinc/44/94/60/506449460.db2.gz WOOWYQDBGKSNNC-UHFFFAOYSA-N 0 0 368.353 2.611 40 30 FFEBRN O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1/N=C\c1ccco1 ZINC000005760654 506456629 /nfs/dbraw/zinc/45/66/29/506456629.db2.gz CGXZGZBUMNKOBT-ZBKNUEDVSA-N 0 0 351.284 2.508 40 30 FFEBRN C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)C(C(=O)OC)=C1C ZINC000006348233 506478589 /nfs/dbraw/zinc/47/85/89/506478589.db2.gz SPXWULKBABMHPX-KAMYIIQDSA-N 0 0 373.405 2.571 40 30 FFEBRN O=C1CSC(=S)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000006970415 506522496 /nfs/dbraw/zinc/52/24/96/506522496.db2.gz PNXBMZWKJGRQPR-REZTVBANSA-N 0 0 374.403 2.976 40 30 FFEBRN CCOc1cc(/C=N/n2c(=O)c(C(C)(C)C)nnc2SC)ccc1O ZINC000026441906 507588204 /nfs/dbraw/zinc/58/82/04/507588204.db2.gz RRVZJVNIAFDFIX-VCHYOVAHSA-N 0 0 362.455 2.644 40 30 FFEBRN C#CCOC(=O)c1ccc(-c2nn3c(nnc3C(F)(F)F)s2)cc1 ZINC000073634503 507941298 /nfs/dbraw/zinc/94/12/98/507941298.db2.gz MGGQXHPLCSDOBF-UHFFFAOYSA-N 0 0 352.297 2.662 40 30 FFEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O ZINC000218190527 509275098 /nfs/dbraw/zinc/27/50/98/509275098.db2.gz CKGXFOMIYWVMJF-MELADBBJSA-N 0 0 358.257 2.506 40 30 FFEBRN Cc1ncc(-c2ccccc2)cc1NC(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000328853595 511941539 /nfs/dbraw/zinc/94/15/39/511941539.db2.gz WDMNOHNHMOILNM-RBUKOAKNSA-N 0 0 352.438 2.617 40 30 FFEBRN COC(=O)c1c(C)c(C)sc1-n1c(C)cc(/C=N/NC(N)=S)c1C ZINC000409196797 513100451 /nfs/dbraw/zinc/10/04/51/513100451.db2.gz ZARYCDBFGHKTFD-CNHKJKLMSA-N 0 0 364.496 2.726 40 30 FFEBRN COc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000409245171 513100552 /nfs/dbraw/zinc/10/05/52/513100552.db2.gz OLTQWXWCNJEGBC-KGENOOAVSA-N 0 0 354.406 2.683 40 30 FFEBRN C=CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC ZINC000409364642 513101830 /nfs/dbraw/zinc/10/18/30/513101830.db2.gz XSQASENGDYYAAJ-UHFFFAOYSA-N 0 0 365.389 2.948 40 30 FFEBRN C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)cc1 ZINC000224862867 518813786 /nfs/dbraw/zinc/81/37/86/518813786.db2.gz PZTIZAIRALTNCS-UHFFFAOYSA-N 0 0 361.419 2.848 40 30 FFEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224688272 520773270 /nfs/dbraw/zinc/77/32/70/520773270.db2.gz FUKFYDHGNXAISD-UHFFFAOYSA-N 0 0 372.446 2.820 40 30 FFEBRN CCOC(=O)COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000034865339 520800121 /nfs/dbraw/zinc/80/01/21/520800121.db2.gz FIBHEOZVAQICFN-ODLFYWEKSA-N 0 0 373.365 2.991 40 30 FFEBRN CS/C(=N/N=C(\C)c1ccccn1)N1CCN(c2ccccn2)CC1 ZINC000017126120 525286737 /nfs/dbraw/zinc/28/67/37/525286737.db2.gz BPWYMNLLHXKAAT-QMEDZHDISA-N 0 0 354.483 2.742 40 30 FFEBRN O=C(CC1S/C(=N/c2ccccc2)NC1=O)NCCc1ccccc1 ZINC000020522171 527143652 /nfs/dbraw/zinc/14/36/52/527143652.db2.gz SFZCAQRCYPTHLT-INIZCTEOSA-N 0 0 353.447 2.655 40 30 FFEBRN CC1=C(NNC2C(=O)c3ccccc3C2=O)C(=O)[C@H](c2ccccc2)[C@@H]1C ZINC001554504428 1075624259 /nfs/dbraw/zinc/62/42/59/1075624259.db2.gz LFPFWATWFZAGFU-PXAZEXFGSA-N 0 0 360.413 2.805 40 30 FFEBRN N#C[C@@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218599462 222684031 /nfs/dbraw/zinc/68/40/31/222684031.db2.gz FNNGALRYOOUWSV-OWCLPIDISA-N 0 0 350.802 2.640 40 30 FFEBRN C=CCn1cc(/C=C2/C(=O)NC(=S)N(CC=C)C2=O)c2ccccc21 ZINC000015013115 210145510 /nfs/dbraw/zinc/14/55/10/210145510.db2.gz ZKIFEUXMIIBWBR-PTNGSMBKSA-N 0 0 351.431 2.640 40 30 FFEBRN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H]2CCc3cc(F)ccc3O2)cc1 ZINC000065748879 210099973 /nfs/dbraw/zinc/09/99/73/210099973.db2.gz SRYHEPKRXGABEM-FUHWJXTLSA-N 0 0 366.410 2.594 40 30 in-vitro FFEBRN N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(C(=O)C4=CCCCC4)C[C@@H]23)nc1 ZINC000306138169 210056243 /nfs/dbraw/zinc/05/62/43/210056243.db2.gz RRNGLYGJBADUOP-FHWLQOOXSA-N 0 0 367.449 2.696 40 30 FFEBRN N#Cc1ccc([C@H]2c3c(c4ccccc4oc3=O)OC(N)=C2[N+](=O)[O-])cc1 ZINC000001070316 219363853 /nfs/dbraw/zinc/36/38/53/219363853.db2.gz ZKMSGLLJUTYOPH-AWEZNQCLSA-N 0 0 361.313 2.593 40 30 FFEBRN COC1(OC)[C@]2(Cl)c3c(c(O)ccc3O)[C@@]1(Cl)C(Cl)=C2Cl ZINC000004277020 219560783 /nfs/dbraw/zinc/56/07/83/219560783.db2.gz DCGCFQBJRLWZID-RJVLYZLMSA-N 0 0 372.031 2.588 40 30 FFEBRN CN1c2ccccc2/C(=N/OC(=O)c2cccc(Br)c2)C1=O ZINC000032116493 211544514 /nfs/dbraw/zinc/54/45/14/211544514.db2.gz PMNRILNSSWGYRO-JXAWBTAJSA-N 0 0 359.179 2.987 40 30 FFEBRN CN1c2ccccc2CNC1=C(C(=O)C(F)(F)F)C(=O)C(F)(F)F ZINC000001556706 132382201 /nfs/dbraw/zinc/38/22/01/132382201.db2.gz HQOCSEGQEQMJFG-UHFFFAOYSA-N 0 0 352.234 2.700 40 30 FFEBRN N#CCN1CCC2(C[C@@H](C(=O)NCc3cccnc3)c3ccccc32)CC1 ZINC000096079356 222014959 /nfs/dbraw/zinc/01/49/59/222014959.db2.gz DIVHVQSGZZBOBJ-LJQANCHMSA-N 0 0 360.461 2.742 40 30 FFEBRN O=[N+]([O-])C=CNc1cnc2cc3ncc(NC=C[N+](=O)[O-])cc3cc2c1 ZINC000100366077 222241977 /nfs/dbraw/zinc/24/19/77/222241977.db2.gz IXKOTCXWVOOGKF-OQBTUWCISA-N 0 0 352.310 2.741 40 30 FFEBRN COC(=O)Cn1cc(/C=N/NCc2ccccc2OC)c2ccccc21 ZINC000020763507 263382732 /nfs/dbraw/zinc/38/27/32/263382732.db2.gz WZNPNURQMWVUTG-WSDLNYQXSA-N 0 0 351.406 2.947 40 30 FFEBRN C/C(=N\NC(=S)Nc1ccc(C)cc1C)c1ccc(OCC(N)=O)cc1 ZINC000033044142 263394691 /nfs/dbraw/zinc/39/46/91/263394691.db2.gz KPNKCNFHYBTJRE-HYARGMPZSA-N 0 0 370.478 2.878 40 30 FFEBRN NC(=O)Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21 ZINC000409386689 263554583 /nfs/dbraw/zinc/55/45/83/263554583.db2.gz WRRHATZYHBMCMX-YDZHTSKRSA-N 0 0 362.433 2.714 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(O)cc1 ZINC000000795023 506231345 /nfs/dbraw/zinc/23/13/45/506231345.db2.gz ZADQUMWBSYNJNV-WMLDXEAASA-N 0 0 369.373 2.743 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C ZINC000032506631 506260431 /nfs/dbraw/zinc/26/04/31/506260431.db2.gz UYVYPCMBXZHVQX-NHYXNVPJSA-N 0 0 366.508 2.787 40 30 FFEBRN CN(C)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccccc2)cc1 ZINC000035196379 506376900 /nfs/dbraw/zinc/37/69/00/506376900.db2.gz YFPJUGAGZFWRSL-XDHOZWIPSA-N 0 0 356.454 2.903 40 30 FFEBRN COc1ccc2nc(NCCCNC(=O)c3ccco3)c(C#N)cc2c1 ZINC000035312434 506380385 /nfs/dbraw/zinc/38/03/85/506380385.db2.gz NEDOVFBDOYHQLT-UHFFFAOYSA-N 0 0 350.378 2.940 40 30 FFEBRN COc1cc(/C(C)=N\n2c(C)cc(C)c(C#N)c2=O)cc(OC)c1OC ZINC000004582454 506383758 /nfs/dbraw/zinc/38/37/58/506383758.db2.gz MVBWVYGEHLRTSB-BKUYFWCQSA-N 0 0 355.394 2.635 40 30 FFEBRN Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ncnc(N)c1[N+](=O)[O-] ZINC000005447001 506442211 /nfs/dbraw/zinc/44/22/11/506442211.db2.gz OJCDGEVSJHYTKJ-IFRROFPPSA-N 0 0 372.776 2.561 40 30 FFEBRN O=C1c2ccccc2C(=O)C1=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000005590017 506450346 /nfs/dbraw/zinc/45/03/46/506450346.db2.gz XRQMXZWAIVPYCO-UHFFFAOYSA-N 0 0 364.357 2.894 40 30 FFEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000118936675 508692413 /nfs/dbraw/zinc/69/24/13/508692413.db2.gz UAELTFMDOIYQJQ-UURSJGAGSA-N 0 0 374.452 2.941 40 30 FFEBRN CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O ZINC000218190367 509274217 /nfs/dbraw/zinc/27/42/17/509274217.db2.gz CKGXFOMIYWVMJF-HZSPNIEDSA-N 0 0 358.257 2.506 40 30 FFEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)C=O)cc1 ZINC000218104220 509274923 /nfs/dbraw/zinc/27/49/23/509274923.db2.gz NUBHEBBYQNIHIF-GUDVDZBRSA-N 0 0 355.415 2.652 40 30 FFEBRN N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCO[C@H](C2CCC2)C1 ZINC000333364709 511218644 /nfs/dbraw/zinc/21/86/44/511218644.db2.gz LREBSSINHQIJQU-AWEZNQCLSA-N 0 0 374.384 2.767 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCC1CCCCC1 ZINC000408709931 513091838 /nfs/dbraw/zinc/09/18/38/513091838.db2.gz ZQUXRFLHDYXJGC-UHFFFAOYSA-N 0 0 357.454 2.628 40 30 FFEBRN C#CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br ZINC000408930389 513095619 /nfs/dbraw/zinc/09/56/19/513095619.db2.gz WIWBIHMVYWTFKF-MLUUXWFWSA-N 0 0 365.252 2.993 40 30 FFEBRN CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC ZINC000409148446 513099539 /nfs/dbraw/zinc/09/95/39/513099539.db2.gz YSUGCPAKKJKYSG-INIZCTEOSA-N 0 0 373.405 2.558 40 30 FFEBRN COc1cc(N2CCCC2)ccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409349350 513101545 /nfs/dbraw/zinc/10/15/45/513101545.db2.gz QAPCZMZUQLEJBW-UHFFFAOYSA-N 0 0 364.405 2.593 40 30 FFEBRN C=CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1OC ZINC000409358580 513101570 /nfs/dbraw/zinc/10/15/70/513101570.db2.gz LYQUCCNEZRAPBV-UHFFFAOYSA-N 0 0 351.362 2.558 40 30 FFEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Br)cs1 ZINC000409364215 513101835 /nfs/dbraw/zinc/10/18/35/513101835.db2.gz WBNSFZVAVSEGKM-UHFFFAOYSA-N 0 0 350.197 2.808 40 30 FFEBRN C=CCO[C@@H]1CCN(C(=O)CCc2cncnc2)[C@H]1Cc1ccccc1 ZINC000585113290 518545633 /nfs/dbraw/zinc/54/56/33/518545633.db2.gz UNBFHKIDRXEGFK-VQTJNVASSA-N 0 0 351.450 2.824 40 30 FFEBRN N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3cn[nH]c3)n2)s1 ZINC000585293808 518557895 /nfs/dbraw/zinc/55/78/95/518557895.db2.gz MHHIOPIMXXQVSK-OAHLLOKOSA-N 0 0 351.439 2.635 40 30 FFEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225105788 518813534 /nfs/dbraw/zinc/81/35/34/518813534.db2.gz OQKXRFLXOLOYRX-UHFFFAOYSA-N 0 0 365.382 2.944 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2ccccc2)CC1 ZINC000020121749 518867245 /nfs/dbraw/zinc/86/72/45/518867245.db2.gz QCWHDQTURWDRRQ-LJQANCHMSA-N 0 0 352.486 2.681 40 30 FFEBRN C=CCNC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000224320918 518933953 /nfs/dbraw/zinc/93/39/53/518933953.db2.gz AAUFYRFGBVEFPU-UHFFFAOYSA-N 0 0 374.462 2.745 40 30 FFEBRN C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1 ZINC000055724092 519055765 /nfs/dbraw/zinc/05/57/65/519055765.db2.gz DNNKHLFCQCDJLB-UHFFFAOYSA-N 0 0 360.435 2.511 40 30 FFEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccs1 ZINC000225132326 520773495 /nfs/dbraw/zinc/77/34/95/520773495.db2.gz HJWYXPRRBGLDIX-UHFFFAOYSA-N 0 0 364.448 2.573 40 30 FFEBRN Cc1c(C(=O)C(C#N)=NNc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000005677790 525552110 /nfs/dbraw/zinc/55/21/10/525552110.db2.gz GQVINVSKSAEAPA-HAVVHWLPSA-N 0 0 359.389 2.659 40 30 FFEBRN C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000096229967 210095297 /nfs/dbraw/zinc/09/52/97/210095297.db2.gz RVJCLHZGBPULFY-IBGZPJMESA-N 0 0 362.495 2.717 40 30 FFEBRN C[C@](O)(C#Cc1ccccc1)C[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003168840 212038591 /nfs/dbraw/zinc/03/85/91/212038591.db2.gz BKXXFEZVQGBLIP-IRLDBZIGSA-N 0 0 362.429 2.556 40 30 FFEBRN CCCOC1(NS(=O)(=O)c2ccc(OC)cc2)C(C)=CC(=O)C=C1C ZINC000016807601 211169501 /nfs/dbraw/zinc/16/95/01/211169501.db2.gz DIVPSWVMDSTLGQ-UHFFFAOYSA-N 0 0 365.451 2.572 40 30 FFEBRN CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1 ZINC000013145330 211026378 /nfs/dbraw/zinc/02/63/78/211026378.db2.gz NWHLPOSXYAHGJY-YQGQAXFOSA-N 0 0 366.446 2.824 40 30 FFEBRN Cc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(Cl)(Cl)Cl)cc1 ZINC000006215367 210663707 /nfs/dbraw/zinc/66/37/07/210663707.db2.gz IDGSHEUFNYHKIF-DHZHZOJOSA-N 0 0 374.659 2.813 40 30 FFEBRN CCc1ccc2nc(NCCNC(=S)NCCCOC)c(C#N)cc2c1 ZINC000020151216 220316297 /nfs/dbraw/zinc/31/62/97/220316297.db2.gz PHVBIEOKMFIWGP-UHFFFAOYSA-N 0 0 371.510 2.581 40 30 FFEBRN N#Cc1ccc(N2CC[C@@H](C(=O)N3CCCc4ncccc43)C2)c(F)c1 ZINC000329254876 258133844 /nfs/dbraw/zinc/13/38/44/258133844.db2.gz CMVCLHWJSDEHNH-OAHLLOKOSA-N 0 0 350.397 2.898 40 30 FFEBRN N#C[C@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000101358741 222272227 /nfs/dbraw/zinc/27/22/27/222272227.db2.gz XWNJGDKDMIFFFC-VNTMZGSJSA-N 0 0 355.397 2.721 40 30 FFEBRN COc1cccc([C@@H]2O[C@@]3(C)OC(=N)[C@](C#N)([C@H]3C)C2(C#N)C#N)c1OC ZINC000102716188 222305722 /nfs/dbraw/zinc/30/57/22/222305722.db2.gz JSIXCCUXPRCOEI-FGLZHVGKSA-N 0 0 366.377 2.678 40 30 FFEBRN COc1ccccc1CN/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000020762595 263383006 /nfs/dbraw/zinc/38/30/06/263383006.db2.gz GSFXGMLXSOQNQF-DEDYPNTBSA-N 0 0 370.409 2.564 40 30 FFEBRN O=C1c2ccccc2C(=O)C1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000059490081 263421545 /nfs/dbraw/zinc/42/15/45/263421545.db2.gz DPBFVVZPZGGXND-UHFFFAOYSA-N 0 0 364.357 2.894 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000000795081 506232162 /nfs/dbraw/zinc/23/21/62/506232162.db2.gz JVRPUWHQGRCGHT-RHSMWYFYSA-N 0 0 369.373 2.743 40 30 FFEBRN NC(=S)N/N=C/c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 ZINC000001104246 506250182 /nfs/dbraw/zinc/25/01/82/506250182.db2.gz DQZOVCOMUFVYKX-DJKKODMXSA-N 0 0 362.842 2.525 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000032634156 506273798 /nfs/dbraw/zinc/27/37/98/506273798.db2.gz VQSFUMFYYBDXIG-KRGDBVFUSA-N 0 0 370.471 2.617 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCCC1)OCO3 ZINC000035313620 506380404 /nfs/dbraw/zinc/38/04/04/506380404.db2.gz IZLHCLNOPBYHHS-UHFFFAOYSA-N 0 0 355.419 2.940 40 30 FFEBRN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCC1=O ZINC000004705939 506389230 /nfs/dbraw/zinc/38/92/30/506389230.db2.gz NVDNCLODVOXYKU-BULBTXNYSA-N 0 0 362.441 2.919 40 30 in-vitro FFEBRN C[S@](=O)[C@H]1CCCC[C@]1(O)CSc1nc2c(cc1C#N)CCCC2 ZINC000005353543 506437304 /nfs/dbraw/zinc/43/73/04/506437304.db2.gz FWTFALTUGIYPJQ-READRUSDSA-N 0 0 364.536 2.976 40 30 FFEBRN N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cs2)cc1 ZINC000006680606 506497050 /nfs/dbraw/zinc/49/70/50/506497050.db2.gz ADNOSECHZDLMEG-UHFFFAOYSA-N 0 0 361.448 2.657 40 30 FFEBRN C[C@H]1CCCC[C@H]1NC(=O)CN1C(=O)CS/C1=C\C(=O)C(C)(C)C ZINC000028915614 507750058 /nfs/dbraw/zinc/75/00/58/507750058.db2.gz JCIRXHGMDKZXCS-PPCKYFQJSA-N 0 0 352.500 2.713 40 30 FFEBRN COCCN1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1 ZINC000030882427 507814145 /nfs/dbraw/zinc/81/41/45/507814145.db2.gz DNZNJDLGPRZWOO-AABGKKOBSA-N 0 0 361.530 2.935 40 30 biogenic,in-vitro FFEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2cccc(C(=O)OC)c2)c1C ZINC000107716488 507864668 /nfs/dbraw/zinc/86/46/68/507864668.db2.gz WIIIXMBCMRGJTD-RGVLZGJSSA-N 0 0 358.467 2.699 40 30 FFEBRN CC(C)N1c2ccccc2/C(=N\NC(=S)NCc2ccccc2)C1=O ZINC000109036183 507933351 /nfs/dbraw/zinc/93/33/51/507933351.db2.gz NMOHLYUNHAQICW-HEHNFIMWSA-N 0 0 352.463 2.810 40 30 FFEBRN N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N(C[C@@H]1CCOC1)C1CC1 ZINC000156486278 508427290 /nfs/dbraw/zinc/42/72/90/508427290.db2.gz FPFGAPRATZKTAB-NSHDSACASA-N 0 0 374.384 2.767 40 30 FFEBRN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCC1=O ZINC000118936654 508692346 /nfs/dbraw/zinc/69/23/46/508692346.db2.gz NVDNCLODVOXYKU-CWFJNAJYSA-N 0 0 362.441 2.919 40 30 FFEBRN O=C[C@H]1[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000252516847 509849282 /nfs/dbraw/zinc/84/92/82/509849282.db2.gz XFKTYRPAPSMLMI-XYPHTWIQSA-N 0 0 364.806 2.824 40 30 FFEBRN O=C(NCC[C@@H]1COc2ccccc2O1)N1CC(=O)N[C@@H]2CCCC[C@@H]21 ZINC000330220539 510940374 /nfs/dbraw/zinc/94/03/74/510940374.db2.gz KWEVZBUTSPVZFI-KFWWJZLASA-N 0 0 359.426 2.714 40 30 FFEBRN Cc1nnccc1NC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000329246269 512012297 /nfs/dbraw/zinc/01/22/97/512012297.db2.gz AQBLPQDFNYPZKQ-BBATYDOGSA-N 0 0 359.430 2.714 40 30 FFEBRN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(N)nc3c1[C@H]2c1cccs1 ZINC000329788087 512097541 /nfs/dbraw/zinc/09/75/41/512097541.db2.gz KWLYKALLGYSWAM-ZDUSSCGKSA-N 0 0 367.434 2.766 40 30 FFEBRN CC(C)COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1 ZINC000408601836 513088775 /nfs/dbraw/zinc/08/87/75/513088775.db2.gz LNLWOTWYJLLWHK-JJFYIABZSA-N 0 0 373.432 2.933 40 30 FFEBRN CC1(C)CC(=O)[C@H]2[C@H](c3cnn(C4CCCC4)c3)[C@@H](C#N)[C@@H](N)O[C@H]2C1 ZINC000408717928 513092545 /nfs/dbraw/zinc/09/25/45/513092545.db2.gz SLOJVWAUJOWOGN-QTUASDBPSA-N 0 0 356.470 2.910 40 30 FFEBRN N#CCOc1c(Br)cc(C=O)cc1I ZINC000408855801 513094839 /nfs/dbraw/zinc/09/48/39/513094839.db2.gz FJQSOSCINNAJJL-UHFFFAOYSA-N 0 0 365.952 2.769 40 30 FFEBRN O=C(Cn1cc(C=NNc2ccccc2)c2ccccc21)N1CCOCC1 ZINC000408962771 513095676 /nfs/dbraw/zinc/09/56/76/513095676.db2.gz USMFLKCZNYLYNB-HYARGMPZSA-N 0 0 362.433 2.946 40 30 FFEBRN C#CCN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O ZINC000408919293 513095910 /nfs/dbraw/zinc/09/59/10/513095910.db2.gz WAEPUNJJDIWJMJ-XGICHPGQSA-N 0 0 366.192 2.847 40 30 FFEBRN CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3NC(=O)CS3)o2)cc1 ZINC000408976344 513096852 /nfs/dbraw/zinc/09/68/52/513096852.db2.gz FKEXGGCTYCFHDO-GIJQJNRQSA-N 0 0 357.391 2.676 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O ZINC000409128972 513099533 /nfs/dbraw/zinc/09/95/33/513099533.db2.gz QDPOOVARQHKDFB-GXDHUFHOSA-N 0 0 369.333 2.942 40 30 FFEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Br)s1 ZINC000409340756 513100565 /nfs/dbraw/zinc/10/05/65/513100565.db2.gz BCHREXQHSGCGLK-UHFFFAOYSA-N 0 0 350.197 2.808 40 30 FFEBRN C#CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1Br ZINC000409228648 513100873 /nfs/dbraw/zinc/10/08/73/513100873.db2.gz CAGIYRVGEOECJI-JLHYYAGUSA-N 0 0 363.211 2.764 40 30 FFEBRN Cc1nn(CCc2cc(Cl)c3c(c2)OCCCO3)c(=O)c(C#N)c1C ZINC000611411157 521142235 /nfs/dbraw/zinc/14/22/35/521142235.db2.gz QQIYBVJLPDBPCK-UHFFFAOYSA-N 0 0 359.813 2.789 40 30 FFEBRN N#Cc1cccc(N2C[C@@]3(F)CN(Cc4cccc(O)c4)C[C@@]3(F)C2=O)c1 ZINC000306139667 210056480 /nfs/dbraw/zinc/05/64/80/210056480.db2.gz TXAFEZLSYVVHPA-VQTJNVASSA-N 0 0 369.371 2.543 40 30 FFEBRN COc1ccccc1Cc1noc(C2CN(C(=O)c3cccc(C#N)c3)C2)n1 ZINC000077191335 211696898 /nfs/dbraw/zinc/69/68/98/211696898.db2.gz GOHMNXJYCBZILT-UHFFFAOYSA-N 0 0 374.400 2.780 40 30 FFEBRN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1CC ZINC000016741117 211167890 /nfs/dbraw/zinc/16/78/90/211167890.db2.gz ZZKLTXOGZYBTEF-LKXWOGMASA-N 0 0 366.508 2.569 40 30 FFEBRN Cc1ccc(S(=O)(=O)NNC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 ZINC000000849588 210280487 /nfs/dbraw/zinc/28/04/87/210280487.db2.gz FIZKTZWMHQASSG-INIZCTEOSA-N 0 0 356.447 2.809 40 30 FFEBRN NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)c1=O ZINC000100530540 222246857 /nfs/dbraw/zinc/24/68/57/222246857.db2.gz QCMPKCARNGGZAM-XSFVSMFZSA-N 0 0 357.826 2.598 40 30 FFEBRN COC(=O)[C@](F)(OC(F)(F)C(F)(F)Br)C(F)(F)F ZINC000103543896 222338429 /nfs/dbraw/zinc/33/84/29/222338429.db2.gz FWURRLSPMZESBJ-VKHMYHEASA-N 0 0 354.975 2.985 40 30 FFEBRN O=C(CN1CCCN(c2ccccn2)CC1)Nc1nnc(C2CC2)s1 ZINC000019658584 263375308 /nfs/dbraw/zinc/37/53/08/263375308.db2.gz WKEPLGOIOGAYEL-UHFFFAOYSA-N 0 0 358.471 2.611 40 30 FFEBRN C=CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409361361 263551254 /nfs/dbraw/zinc/55/12/54/263551254.db2.gz RJAWZQQFXSWPHL-UHFFFAOYSA-N 0 0 351.362 2.558 40 30 FFEBRN C=CCSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000409375277 263552715 /nfs/dbraw/zinc/55/27/15/263552715.db2.gz IFRIYLQIQBYZLO-UHFFFAOYSA-N 0 0 359.451 2.897 40 30 FFEBRN CCN1C(=O)C(=Cc2cn(CC#N)c3ccccc23)C(=O)N(CC)C1=S ZINC000409387326 263555222 /nfs/dbraw/zinc/55/52/22/263555222.db2.gz PXICWCIQKKNUPX-UHFFFAOYSA-N 0 0 366.446 2.544 40 30 FFEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000032639381 506273902 /nfs/dbraw/zinc/27/39/02/506273902.db2.gz AVKIGGRLQQATAR-NHYXNVPJSA-N 0 0 366.508 2.821 40 30 FFEBRN Cc1c(NC(=S)NN=Cc2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000033336117 506357128 /nfs/dbraw/zinc/35/71/28/506357128.db2.gz NBYQYIAUWVBTMX-MOSHPQCFSA-N 0 0 365.462 2.805 40 30 FFEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)CC)c1ccccn1 ZINC000004858870 506401005 /nfs/dbraw/zinc/40/10/05/506401005.db2.gz MJWJRLAQHVHZIT-HNNXBMFYSA-N 0 0 373.482 2.607 40 30 FFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(SC)cc1)CC(=O)N2 ZINC000004944375 506409436 /nfs/dbraw/zinc/40/94/36/506409436.db2.gz YEKREFXFTLHWDJ-GFCCVEGCSA-N 0 0 357.460 2.691 40 30 FFEBRN C/C(=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(F)cc1F ZINC000038374573 506437263 /nfs/dbraw/zinc/43/72/63/506437263.db2.gz YJEKOEFKRYKPFF-ZDLGFXPLSA-N 0 0 369.349 2.884 40 30 FFEBRN Cc1cc(C)n(-c2nncn2/N=C/c2ccc(F)c(Br)c2)n1 ZINC000006189290 506471117 /nfs/dbraw/zinc/47/11/17/506471117.db2.gz SCHCJEREXWBTKY-CNHKJKLMSA-N 0 0 363.194 2.864 40 30 FFEBRN CC1(C)CC(=O)C2=C(C1)Nc1nc(N)nc(N)c1[C@H]2c1ccc(F)cc1 ZINC000010339089 506739102 /nfs/dbraw/zinc/73/91/02/506739102.db2.gz DGJUIANUKJAUDD-ZDUSSCGKSA-N 0 0 353.401 2.981 40 30 FFEBRN NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 ZINC000107583697 507858527 /nfs/dbraw/zinc/85/85/27/507858527.db2.gz RZZNSFNGAMBYSJ-GIDUJCDVSA-N 0 0 369.200 2.784 40 30 FFEBRN COc1ccc(N2CCO[C@@H]2c2cn(Cc3ccccc3C#N)nn2)cc1 ZINC000216767025 509263866 /nfs/dbraw/zinc/26/38/66/509263866.db2.gz RTNDDRSSYGCEHK-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1cc(C)ccc1C ZINC000225931625 509392731 /nfs/dbraw/zinc/39/27/31/509392731.db2.gz LZDHLLRRBISGHX-UHFFFAOYSA-N 0 0 371.462 2.824 40 30 FFEBRN Cc1cccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)c1 ZINC000256048605 509942825 /nfs/dbraw/zinc/94/28/25/509942825.db2.gz UTQHAFVJDDXDKK-UHFFFAOYSA-N 0 0 362.412 2.913 40 30 FFEBRN CC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)cc(/C=N/O)cc2C)cc1 ZINC000256050295 509944846 /nfs/dbraw/zinc/94/48/46/509944846.db2.gz DNKGXROWOBMPKH-VCHYOVAHSA-N 0 0 362.407 2.838 40 30 FFEBRN N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(F)c(F)c3)CC2)nc1 ZINC000171742615 510342392 /nfs/dbraw/zinc/34/23/92/510342392.db2.gz CQHGROSTFCOIAM-HZPDHXFCSA-N 0 0 368.387 2.684 40 30 FFEBRN CC1=NN(C(=O)COc2ccccc2C#N)[C@](O)(c2ccc(F)cc2)C1 ZINC000408564187 513087126 /nfs/dbraw/zinc/08/71/26/513087126.db2.gz VXWQWGSGZOEVKB-LJQANCHMSA-N 0 0 353.353 2.530 40 30 FFEBRN C#CCOc1ccc(Br)cc1C=NN1C(=S)N=NC1CC ZINC000408885160 513094747 /nfs/dbraw/zinc/09/47/47/513094747.db2.gz XJADZRMFYQMLEY-CXUHLZMHSA-N 0 0 365.256 2.786 40 30 FFEBRN Cc1cc(C)nc(N=NC(C)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000008943296 518467456 /nfs/dbraw/zinc/46/74/56/518467456.db2.gz BCFOYTIGISXMBC-RCCKNPSSSA-N 0 0 373.482 2.714 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 ZINC000252504439 518659789 /nfs/dbraw/zinc/65/97/89/518659789.db2.gz BITFKDUCQOBZDL-ADHSBMLZSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN CC(C)(C)OC(=O)N1CCC(C=O)(NC(=O)OCc2ccccc2)CC1 ZINC000390822707 518800240 /nfs/dbraw/zinc/80/02/40/518800240.db2.gz HKAQQDIGCZZMDH-UHFFFAOYSA-N 0 0 362.426 2.881 40 30 FFEBRN COc1cc(/C=N/N2CCN(C)CC2)ccc1OC(=O)c1ccccc1F ZINC000007930184 521988032 /nfs/dbraw/zinc/98/80/32/521988032.db2.gz UXVYBCDICBQUAN-HYARGMPZSA-N 0 0 371.412 2.635 40 30 FFEBRN COc1cc(/C=N/NC(=S)NC(C)C)ccc1OC(=O)c1ccco1 ZINC000003270437 521990674 /nfs/dbraw/zinc/99/06/74/521990674.db2.gz SNOHCPWFWWKKJF-VCHYOVAHSA-N 0 0 361.423 2.714 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1 ZINC000066088075 523796474 /nfs/dbraw/zinc/79/64/74/523796474.db2.gz KFYPEPHDHSOIPQ-OAHLLOKOSA-N 0 0 359.403 2.678 40 30 FFEBRN CC1=CC(=O)C(=CNc2ccc3c(c2)nc2n3CCN(C(C)C)C2)C(=O)O1 ZINC001547201126 1071931884 /nfs/dbraw/zinc/93/18/84/1071931884.db2.gz WUIMYEKDFFGNFY-XNTDXEJSSA-N 0 0 366.421 2.586 40 30 FFEBRN N#Cc1cccc(NC(=O)N2CC3(C2)CC(=O)N(Cc2ccccc2)O3)c1 ZINC001549161379 1073672402 /nfs/dbraw/zinc/67/24/02/1073672402.db2.gz GXXLNUFIPPVVBG-UHFFFAOYSA-N 0 0 362.389 2.509 40 30 FFEBRN C=CCNC(=O)[C@@H]1CCC(=O)N(CCOC)[C@H]1c1ccccc1Cl ZINC000257258646 210221626 /nfs/dbraw/zinc/22/16/26/210221626.db2.gz KUXOEYSELFIZDN-PBHICJAKSA-N 0 0 350.846 2.568 40 30 FFEBRN C#CCOc1c(Br)cc(C=C2SC(=O)NC2=O)cc1OC ZINC000015009025 210147081 /nfs/dbraw/zinc/14/70/81/210147081.db2.gz NLIAKAMREVRFNU-YRNVUSSQSA-N 0 0 368.208 2.794 40 30 FFEBRN C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)c1cccc(C)c1)C2 ZINC000096229969 210094928 /nfs/dbraw/zinc/09/49/28/210094928.db2.gz ANEWTRGLWNLWQP-IBGZPJMESA-N 0 0 362.495 2.717 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1)OC ZINC000006294761 210088969 /nfs/dbraw/zinc/08/89/69/210088969.db2.gz QPEVRSCPZCNNSD-GOSISDBHSA-N 0 0 367.401 2.884 40 30 FFEBRN CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000222871738 222755433 /nfs/dbraw/zinc/75/54/33/222755433.db2.gz PYIMUMDIJJCZTF-UHFFFAOYSA-N 0 0 371.462 2.818 40 30 FFEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccccn2)cc1 ZINC000000808061 219325004 /nfs/dbraw/zinc/32/50/04/219325004.db2.gz LUWCOMWXHQHAPJ-KRWDZBQOSA-N 0 0 366.373 2.747 40 30 FFEBRN COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(Cl)cc2Cl)N2NN=NC2=N1 ZINC000001104777 219369220 /nfs/dbraw/zinc/36/92/20/219369220.db2.gz WJZUACZZPZKWQV-GFCCVEGCSA-N 0 0 368.180 2.608 40 30 FFEBRN Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)C1 ZINC000012603335 220012593 /nfs/dbraw/zinc/01/25/93/220012593.db2.gz YXUUEAIWUXOYMJ-IAGOWNOFSA-N 0 0 370.478 2.804 40 30 biogenic,in-vitro FFEBRN COc1ccc2cc(C#N)c(SCC(=O)Nc3nonc3C)nc2c1 ZINC000015935915 220172305 /nfs/dbraw/zinc/17/23/05/220172305.db2.gz VWJKPNPTMRXKDP-UHFFFAOYSA-N 0 0 355.379 2.537 40 30 FFEBRN COC(=O)[C@]1(C)CCC[C@@]2(C)C3=C[C@H](O)[C@@]4(C(C)C)O[C@H]4[C@@]3(O)CC[C@@H]12 ZINC000005707098 210636407 /nfs/dbraw/zinc/63/64/07/210636407.db2.gz PLTJWYBYCUOFOL-LZUYNNJNSA-N 0 0 364.482 2.592 40 30 FFEBRN Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)CO)cc1 ZINC000001723295 210368239 /nfs/dbraw/zinc/36/82/39/210368239.db2.gz QKIYIFRDNZARRM-UHFFFAOYSA-N 0 0 366.279 2.599 40 30 FFEBRN CC(C)Oc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1 ZINC000070462131 132302683 /nfs/dbraw/zinc/30/26/83/132302683.db2.gz RNGHTSCBKXEKDW-UHFFFAOYSA-N 0 0 364.449 2.890 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300852 222267265 /nfs/dbraw/zinc/26/72/65/222267265.db2.gz KPEQTZRZUOPQFM-BREGNPSQSA-N 0 0 372.899 2.742 40 30 FFEBRN CCN(CC)S(=O)(=O)c1ccc(N/N=C2\SC(=N)N=C2C)cc1 ZINC000100846296 222255794 /nfs/dbraw/zinc/25/57/94/222255794.db2.gz CJNMIXPUYWFGHA-QAVXEVKCSA-N 0 0 353.473 2.585 40 30 FFEBRN COc1cccc([C@H]2O[C@]3(C)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@H]3C)c1OC ZINC000102707038 222304999 /nfs/dbraw/zinc/30/49/99/222304999.db2.gz HMNONSNRPYFUCY-FNMLVEFPSA-N 0 0 366.377 2.678 40 30 FFEBRN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)O2 ZINC000102718750 222305719 /nfs/dbraw/zinc/30/57/19/222305719.db2.gz OIUQJVXWKRBEHP-XWGGXCHLSA-N 0 0 365.349 2.960 40 30 FFEBRN CS/C(=N\N=C(/C)c1ccccn1)N1CCN(c2ccccn2)CC1 ZINC000031959795 263392303 /nfs/dbraw/zinc/39/23/03/263392303.db2.gz BPWYMNLLHXKAAT-AAYKTNCRSA-N 0 0 354.483 2.742 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000032504635 506260448 /nfs/dbraw/zinc/26/04/48/506260448.db2.gz OTGUYWADPVMQER-HJUNTIBCSA-N 0 0 370.471 2.617 40 30 FFEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3CCOCC3)c2C)cc1 ZINC000003576228 506343009 /nfs/dbraw/zinc/34/30/09/506343009.db2.gz ZWLMFEDTTNFFJT-KGENOOAVSA-N 0 0 355.438 2.937 40 30 FFEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000033621075 506358818 /nfs/dbraw/zinc/35/88/18/506358818.db2.gz NFIBEFWARSKJJN-UHFFFAOYSA-N 0 0 374.462 2.785 40 30 FFEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)CC)c1ccccn1 ZINC000004858869 506400104 /nfs/dbraw/zinc/40/01/04/506400104.db2.gz MJWJRLAQHVHZIT-OAHLLOKOSA-N 0 0 373.482 2.607 40 30 FFEBRN CC(=CC(=O)Nc1ccccc1C)NNS(=O)(=O)c1ccc(C)cc1 ZINC000005809937 506457659 /nfs/dbraw/zinc/45/76/59/506457659.db2.gz WJXIJKIQGFAWPZ-HMMYKYKNSA-N 0 0 359.451 2.986 40 30 FFEBRN C=CCn1nnnc1NCc1cc(Br)c(OC)c(OCC)c1 ZINC000007601944 506573189 /nfs/dbraw/zinc/57/31/89/506573189.db2.gz PNAWFBFTFKXFDF-UHFFFAOYSA-N 0 0 368.235 2.641 40 30 FFEBRN C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000015508910 507044364 /nfs/dbraw/zinc/04/43/64/507044364.db2.gz DTIJSMRSYORYKQ-UHFFFAOYSA-N 0 0 356.875 2.821 40 30 FFEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12 ZINC000085636476 508315026 /nfs/dbraw/zinc/31/50/26/508315026.db2.gz MVCCWTMPDBIKCJ-QMHBMSAFSA-N 0 0 350.411 2.716 40 30 biogenic,in-vitro FFEBRN CO[C@@H]1O[C@@]23CCC4=CC(=O)CC[C@]41[C@H]2CC[C@@]1(C)[C@H]3CC[C@@H]1C(=O)CO ZINC000118939897 508692264 /nfs/dbraw/zinc/69/22/64/508692264.db2.gz OZBRSASHLPSDOA-JLKFIEDVSA-N 0 0 374.477 2.801 40 30 FFEBRN N#Cc1ccc(N2CCN(C(=O)[C@H]3C[C@@H]3c3ccc(F)c(F)c3)CC2)nc1 ZINC000171742611 510342286 /nfs/dbraw/zinc/34/22/86/510342286.db2.gz CQHGROSTFCOIAM-CVEARBPZSA-N 0 0 368.387 2.684 40 30 FFEBRN CC(N=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc(O)cc1 ZINC000408726232 513092912 /nfs/dbraw/zinc/09/29/12/513092912.db2.gz KHBYWWXHHNNMCP-OEAKJJBVSA-N 0 0 367.457 2.614 40 30 FFEBRN O=C(COc1ccc(/C=N\c2cccc([N+](=O)[O-])c2)cc1)N1CCOCC1 ZINC000409237110 513101115 /nfs/dbraw/zinc/10/11/15/513101115.db2.gz JAFWDHQJMZILRY-MOSHPQCFSA-N 0 0 369.377 2.583 40 30 FFEBRN O=C(COc1ccc(/C=N/c2ccc(F)cc2F)cc1)N1CCOCC1 ZINC000409226990 513101165 /nfs/dbraw/zinc/10/11/65/513101165.db2.gz OERNXAQWSDWRJP-WSDLNYQXSA-N 0 0 360.360 2.953 40 30 FFEBRN C=CCN(Cc1ccc(C(=O)NCC)cc1)S(=O)(=O)c1ccccc1 ZINC000224467392 518779185 /nfs/dbraw/zinc/77/91/85/518779185.db2.gz LOYLMSRGIDIASV-UHFFFAOYSA-N 0 0 358.463 2.813 40 30 FFEBRN CC(C)(C)OC(=O)NC1(C=O)CCN(C(=O)OCc2ccccc2)CC1 ZINC000390822761 518821494 /nfs/dbraw/zinc/82/14/94/518821494.db2.gz IZWVYJBWDSJOSM-UHFFFAOYSA-N 0 0 362.426 2.881 40 30 FFEBRN CCOc1ccccc1/C=C1\SC(N2CCN(CCC#N)CC2)=NC1=O ZINC000013388765 521447795 /nfs/dbraw/zinc/44/77/95/521447795.db2.gz NIZIYGZZZLTFRS-VKAVYKQESA-N 0 0 370.478 2.587 40 30 FFEBRN COc1cccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)c1 ZINC000018045877 524186730 /nfs/dbraw/zinc/18/67/30/524186730.db2.gz FQHBQBKIBMTDPD-QGZVFWFLSA-N 0 0 369.373 2.578 40 30 FFEBRN O=[N+]([O-])c1cccc(N=NCCCCCN=Nc2cccc([N+](=O)[O-])n2)n1 ZINC000008616947 527391519 /nfs/dbraw/zinc/39/15/19/527391519.db2.gz SJVUOPDWIYRTPG-APGQMXJTSA-N 0 0 372.345 2.959 40 30 FFEBRN CCCOc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1 ZINC000070462132 535287239 /nfs/dbraw/zinc/28/72/39/535287239.db2.gz LDWLWDGDCZCULD-UHFFFAOYSA-N 0 0 364.449 2.892 40 30 FFEBRN COc1cc2c(cc1OC)[C@@H](NC=C1C(=O)Oc3ccccc3C1=O)CC2 ZINC001547200819 1071931798 /nfs/dbraw/zinc/93/17/98/1071931798.db2.gz IQEKDTGCUCWTJZ-SFKKXYGYSA-N 0 0 365.385 2.967 40 30 FFEBRN Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H]2CCc3cc(F)ccc3O2)cc1 ZINC000065748880 210099379 /nfs/dbraw/zinc/09/93/79/210099379.db2.gz SRYHEPKRXGABEM-WMZOPIPTSA-N 0 0 366.410 2.594 40 30 in-vitro FFEBRN C[C@@](O)(C#Cc1ccccc1)C[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003168842 212020469 /nfs/dbraw/zinc/02/04/69/212020469.db2.gz BKXXFEZVQGBLIP-IFMALSPDSA-N 0 0 362.429 2.556 40 30 FFEBRN N#C[C@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000016033753 211153174 /nfs/dbraw/zinc/15/31/74/211153174.db2.gz XWNJGDKDMIFFFC-MTQWCTHYSA-N 0 0 355.397 2.721 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2C2CCCC2)c2ccccc2)CC1 ZINC000020121747 220314105 /nfs/dbraw/zinc/31/41/05/220314105.db2.gz QCWHDQTURWDRRQ-IBGZPJMESA-N 0 0 352.486 2.681 40 30 FFEBRN COc1ccc(/C=N/n2c(C)nnc(-c3ccccc3)c2=O)c(OC)c1 ZINC000001439722 210353219 /nfs/dbraw/zinc/35/32/19/210353219.db2.gz LDAKWWRODURSNJ-UDWIEESQSA-N 0 0 350.378 2.513 40 30 FFEBRN COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000001097769 210317071 /nfs/dbraw/zinc/31/70/71/210317071.db2.gz MPMCQJAIXAANJV-KRWDZBQOSA-N 0 0 357.362 2.781 40 30 FFEBRN C=CCc1c(COC)nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c1=O ZINC000022448701 132373908 /nfs/dbraw/zinc/37/39/08/132373908.db2.gz AGJPGFDRFWWLQU-UHFFFAOYSA-N 0 0 374.872 2.625 40 30 FFEBRN COc1ccc(OC)c([C@H]2O[C@]3(C)OC(=N)[C@@]2(C#N)C(C#N)(C#N)[C@H]3C)c1 ZINC000102682368 222303685 /nfs/dbraw/zinc/30/36/85/222303685.db2.gz AWPUFUSRPAOQJY-FNMLVEFPSA-N 0 0 366.377 2.678 40 30 FFEBRN COc1ccc(OC)c([C@@H]2O[C@@]3(C)OC(=N)[C@](C#N)([C@H]3C)C2(C#N)C#N)c1 ZINC000102718840 222305134 /nfs/dbraw/zinc/30/51/34/222305134.db2.gz GFHRKJBJWRYYFO-FGLZHVGKSA-N 0 0 366.377 2.678 40 30 FFEBRN CCC1N=NC(=S)N1N=Cc1ccc(OCC#N)c(Br)c1 ZINC000408881433 263504298 /nfs/dbraw/zinc/50/42/98/263504298.db2.gz MGMIZDPETUQZFM-LZYBPNLTSA-N 0 0 366.244 2.676 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)C=CC(=O)[C@]3(C)[C@H]1C2 ZINC000514288139 263773486 /nfs/dbraw/zinc/77/34/86/263773486.db2.gz QRLARCRZOSOGMO-NLSZVMIXSA-N 0 0 360.450 2.925 40 30 biogenic,in-vitro FFEBRN COC(=O)[C@@]1(C)/C(=N\NS(=O)(=O)c2ccc(C)cc2)CCC[C@@H]1C ZINC000032067925 506228353 /nfs/dbraw/zinc/22/83/53/506228353.db2.gz LWLNBYRIVLIODI-TZZOIZJYSA-N 0 0 352.456 2.629 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1 ZINC000000795080 506232343 /nfs/dbraw/zinc/23/23/43/506232343.db2.gz JVRPUWHQGRCGHT-PBHICJAKSA-N 0 0 369.373 2.743 40 30 FFEBRN CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccccc1 ZINC000005197552 506429402 /nfs/dbraw/zinc/42/94/02/506429402.db2.gz IVBYHWGGWHZRTM-CSKARUKUSA-N 0 0 360.632 2.504 40 30 FFEBRN CC1=NN(C(=O)c2ccncc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 ZINC000005296621 506434474 /nfs/dbraw/zinc/43/44/74/506434474.db2.gz ODXKZCVWHIYSEH-SNVBAGLBSA-N 0 0 373.228 2.825 40 30 FFEBRN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000005408904 506441305 /nfs/dbraw/zinc/44/13/05/506441305.db2.gz MQKFSVOZEQUNRN-BDJLRTHQSA-N 0 0 372.808 2.694 40 30 FFEBRN C=CCn1nnnc1NCc1cc(Br)c(OCC)c(OC)c1 ZINC000007601926 506573529 /nfs/dbraw/zinc/57/35/29/506573529.db2.gz OIPOOCZNVHCDOC-UHFFFAOYSA-N 0 0 368.235 2.641 40 30 FFEBRN COc1ccccc1N1CCO[C@H]1c1cn(Cc2ccc(C#N)cc2)nn1 ZINC000216763545 509264604 /nfs/dbraw/zinc/26/46/04/509264604.db2.gz AUCDTOQJFNHALX-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(N)C#N)cc1 ZINC000218117157 509273952 /nfs/dbraw/zinc/27/39/52/509273952.db2.gz QNSADAPKWAPAFK-IXDOHACOSA-N 0 0 362.838 2.509 40 30 FFEBRN N#C[C@]1(CO)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218506620 509278831 /nfs/dbraw/zinc/27/88/31/509278831.db2.gz PMDUAGOOQXJPRP-IKGGRYGDSA-N 0 0 365.813 2.921 40 30 FFEBRN CCCCOC(=O)c1cccc(-c2ccc(CN=Nc3nncn3N)o2)c1 ZINC000254750988 509908954 /nfs/dbraw/zinc/90/89/54/509908954.db2.gz WZJZPBPQBDJLEM-UHFFFAOYSA-N 0 0 368.397 2.655 40 30 FFEBRN N#Cc1nn(-c2ccc(F)cc2)nc1N1CCN(c2ccccc2F)CC1 ZINC000256047901 509942758 /nfs/dbraw/zinc/94/27/58/509942758.db2.gz PFSLWLJYEMZULO-UHFFFAOYSA-N 0 0 366.375 2.744 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCC[C@H](C)C2)n1 ZINC000260712543 509983678 /nfs/dbraw/zinc/98/36/78/509983678.db2.gz IUGRVFDPCUJNCK-AWEZNQCLSA-N 0 0 360.531 2.786 40 30 FFEBRN N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CCO[C@@H](C2CCC2)C1 ZINC000333364710 511218418 /nfs/dbraw/zinc/21/84/18/511218418.db2.gz LREBSSINHQIJQU-CQSZACIVSA-N 0 0 374.384 2.767 40 30 FFEBRN CC1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(c2ccc(F)cc2)C1 ZINC000408563941 513086995 /nfs/dbraw/zinc/08/69/95/513086995.db2.gz SMIXPPXPISAHDL-IBGZPJMESA-N 0 0 353.353 2.530 40 30 FFEBRN C=CCn1c(CCCCCCC)nnc1SCC(=O)N1CCOCC1 ZINC000408560985 513087309 /nfs/dbraw/zinc/08/73/09/513087309.db2.gz SSIRHXQIOJRWII-UHFFFAOYSA-N 0 0 366.531 2.928 40 30 FFEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(N)=O)cc3)S2)cc1 ZINC000408760071 513094001 /nfs/dbraw/zinc/09/40/01/513094001.db2.gz QXVNNVPFBIGDQR-YBEGLDIGSA-N 0 0 367.430 2.751 40 30 FFEBRN COC(=O)COc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000408931375 513095509 /nfs/dbraw/zinc/09/55/09/513095509.db2.gz KVRZBCMWPGOGKZ-KGENOOAVSA-N 0 0 354.406 2.826 40 30 FFEBRN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)c([N+](=O)[O-])cc1OC ZINC000408978322 513096711 /nfs/dbraw/zinc/09/67/11/513096711.db2.gz IDQMFTLIPAUJIB-UHFFFAOYSA-N 0 0 354.366 2.837 40 30 FFEBRN C=CCN1C(=O)S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O ZINC000409073301 513098411 /nfs/dbraw/zinc/09/84/11/513098411.db2.gz GTXCZZFOUPAQQD-NTUHNPAUSA-N 0 0 350.352 2.834 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O ZINC000409123439 513099314 /nfs/dbraw/zinc/09/93/14/513099314.db2.gz HAXHHRVOYJHKOK-GXDHUFHOSA-N 0 0 369.333 2.942 40 30 FFEBRN C=CCNC(=O)c1ccc(CN(CC)S(=O)(=O)c2ccccc2)cc1 ZINC000224442189 518934071 /nfs/dbraw/zinc/93/40/71/518934071.db2.gz MBMZBBOSACSPPT-UHFFFAOYSA-N 0 0 358.463 2.813 40 30 FFEBRN O=C(OC[C@H]1C=C(OC(=O)c2ccccc2)C(=O)CO1)c1ccccc1 ZINC000002389950 526421298 /nfs/dbraw/zinc/42/12/98/526421298.db2.gz DZROVXLEMVQGMW-MRXNPFEDSA-N 0 0 352.342 2.552 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)[C@H](O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]1C2 ZINC000514288079 560035611 /nfs/dbraw/zinc/03/56/11/560035611.db2.gz NJXOESIYMRITAI-DVMLWXJRSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN C=CCn1c2cc(C)sc2c2cnn(CC(=O)N3CCCC3)c(=O)c21 ZINC000012113499 210139283 /nfs/dbraw/zinc/13/92/83/210139283.db2.gz VBPLSNUJACCZJG-UHFFFAOYSA-N 0 0 356.451 2.530 40 30 FFEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000096039674 210095415 /nfs/dbraw/zinc/09/54/15/210095415.db2.gz VWKRNTXDXNMMSX-QUCCMNQESA-N 0 0 359.422 2.629 40 30 FFEBRN O=C1Sc2ccc(S(=O)(=O)ON=C3C=CC(=O)C=C3)c3cccc1c23 ZINC000005234917 210082349 /nfs/dbraw/zinc/08/23/49/210082349.db2.gz ZPYSZUXBVWBWHI-UHFFFAOYSA-N 0 0 371.395 2.842 40 30 FFEBRN COC(=O)/C=C/c1cn(CCC#N)nc1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000071195165 210063058 /nfs/dbraw/zinc/06/30/58/210063058.db2.gz QWRVYCUQWINFBG-FNORWQNLSA-N 0 0 356.338 2.567 40 30 FFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 ZINC000222987707 222761192 /nfs/dbraw/zinc/76/11/92/222761192.db2.gz WJHARJLHGBPPHS-KRWDZBQOSA-N 0 0 366.461 2.957 40 30 FFEBRN C=CCOc1cccc(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)c1 ZINC000038771278 220859153 /nfs/dbraw/zinc/85/91/53/220859153.db2.gz DDNLDKATJUFMBL-UHFFFAOYSA-N 0 0 361.419 2.980 40 30 FFEBRN C[C@@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000100013319 222231698 /nfs/dbraw/zinc/23/16/98/222231698.db2.gz WYZWZEOGROVVHK-DPFGMWPISA-N 0 0 364.781 2.692 40 30 in-vitro FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C ZINC000101310626 222268407 /nfs/dbraw/zinc/26/84/07/222268407.db2.gz QQJIOFACVSBDBZ-NHYXNVPJSA-N 0 0 366.508 2.705 40 30 FFEBRN CN(C)c1nc(N=NCc2ccccc2O)nc(NCc2ccccc2)n1 ZINC000005342791 263340492 /nfs/dbraw/zinc/34/04/92/263340492.db2.gz CHWZZBPEKZHITF-FYJGNVAPSA-N 0 0 363.425 2.701 40 30 FFEBRN NC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1 ZINC000408865686 263502813 /nfs/dbraw/zinc/50/28/13/263502813.db2.gz DJWKYHWXMIZMDK-DHDCSXOGSA-N 0 0 371.393 2.581 40 30 FFEBRN CN(CN(C)/N=C/c1ccc([N+](=O)[O-])cc1)/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000001708000 506268363 /nfs/dbraw/zinc/26/83/63/506268363.db2.gz BUDVXIAFIOUQOL-GDAWTGGTSA-N 0 0 370.369 2.692 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(OCC)c(OC)cc1Br ZINC000033660461 506361578 /nfs/dbraw/zinc/36/15/78/506361578.db2.gz OTNHTKQHHKIQOA-LZYBPNLTSA-N 0 0 360.277 2.674 40 30 FFEBRN N#Cc1ccc(S(=O)(=O)N2CC[C@H](c3nc4ccccc4[nH]3)C2)cc1 ZINC000035442871 506383991 /nfs/dbraw/zinc/38/39/91/506383991.db2.gz LPKZAYNQZLMYDO-AWEZNQCLSA-N 0 0 352.419 2.613 40 30 biogenic,in-vitro FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OC ZINC000004944617 506409233 /nfs/dbraw/zinc/40/92/33/506409233.db2.gz OGDQBERFLVYDLD-GFCCVEGCSA-N 0 0 357.435 2.541 40 30 FFEBRN CCOc1cc(/C=N/n2cnnc2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000006630777 506493951 /nfs/dbraw/zinc/49/39/51/506493951.db2.gz MXTGXNHOGHPPQA-DNTJNYDQSA-N 0 0 354.326 2.655 40 30 FFEBRN CCOC(=O)c1cc(-c2ccc(/C=N\NC(N)=S)o2)ccc1Cl ZINC000006956164 506521324 /nfs/dbraw/zinc/52/13/24/506521324.db2.gz DVBXBKYUSOZMHZ-LSCVHKIXSA-N 0 0 351.815 2.944 40 30 FFEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(C)o2)c(C#N)c1C ZINC000007605279 506573544 /nfs/dbraw/zinc/57/35/44/506573544.db2.gz GWUVCQRXNBSQIE-UHFFFAOYSA-N 0 0 366.424 2.527 40 30 FFEBRN N#Cc1ccccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009064350 506682187 /nfs/dbraw/zinc/68/21/87/506682187.db2.gz VNYOFOPMRYGYBR-UHFFFAOYSA-N 0 0 352.350 2.555 40 30 FFEBRN COc1ccc([C@@H]2c3c(N)nc(N)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000010339093 506739335 /nfs/dbraw/zinc/73/93/35/506739335.db2.gz JGQUUGWKFCIYIU-AWEZNQCLSA-N 0 0 365.437 2.850 40 30 FFEBRN C=CCNC(=O)C1(C[C@@H]2CC(c3ccccc3OC)=NO2)CCOCC1 ZINC000012365661 506856278 /nfs/dbraw/zinc/85/62/78/506856278.db2.gz KPDBZNPECQJESU-HNNXBMFYSA-N 0 0 358.438 2.677 40 30 FFEBRN C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000013583651 506945218 /nfs/dbraw/zinc/94/52/18/506945218.db2.gz DZRMNMRRCDRJOQ-KFWWJZLASA-N 0 0 366.421 2.580 40 30 FFEBRN Cc1ccc([C@@H]2c3c(nc(N)[nH]c3=O)NC3=C2C(=O)CC(C)(C)C3)s1 ZINC000017073635 507115510 /nfs/dbraw/zinc/11/55/10/507115510.db2.gz NKXQLIYESIFDJA-ZDUSSCGKSA-N 0 0 356.451 2.923 40 30 FFEBRN COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCCC(C)C ZINC000097940148 508230490 /nfs/dbraw/zinc/23/04/90/508230490.db2.gz HUGGNMCWEUYVPJ-WEVVVXLNSA-N 0 0 361.394 2.741 40 30 FFEBRN Cc1ccoc1C(=O)N1Cc2cccn2C[C@H](Oc2ccc(C#N)cn2)C1 ZINC000253477522 509884834 /nfs/dbraw/zinc/88/48/34/509884834.db2.gz GFIKDQANKHJZHT-KRWDZBQOSA-N 0 0 362.389 2.760 40 30 FFEBRN N#C[C@@]1(CO)COCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000253614392 509903805 /nfs/dbraw/zinc/90/38/05/509903805.db2.gz XLBGAJAZHCIDHP-CYBMUJFWSA-N 0 0 368.277 2.811 40 30 FFEBRN C[C@@H](CNC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(N)(=O)=O ZINC000331237388 511051991 /nfs/dbraw/zinc/05/19/91/511051991.db2.gz MVOGSWMNVHFFKK-NSHDSACASA-N 0 0 370.515 2.969 40 30 FFEBRN Cc1ccc(N2CCC[C@H](NC(=O)N3CCC[C@H]3c3ccncc3)C2)nn1 ZINC000329578412 512073265 /nfs/dbraw/zinc/07/32/65/512073265.db2.gz KNXLNQNKKXEEOL-ROUUACIJSA-N 0 0 366.469 2.900 40 30 FFEBRN COC(=O)c1cccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)c1 ZINC000408542507 513086311 /nfs/dbraw/zinc/08/63/11/513086311.db2.gz JVSPVVYHZWUCNW-UFFVCSGVSA-N 0 0 366.446 2.643 40 30 FFEBRN NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000408753424 513093795 /nfs/dbraw/zinc/09/37/95/513093795.db2.gz MRHMOTJABBEGHV-DJKKODMXSA-N 0 0 362.842 2.525 40 30 FFEBRN C#CCn1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)c2ccccc21 ZINC000409091078 513098166 /nfs/dbraw/zinc/09/81/66/513098166.db2.gz SYZQUOSFTLLBPI-SEJMYLSOSA-N 0 0 368.414 2.872 40 30 FFEBRN C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)C1=O ZINC000409075449 513098611 /nfs/dbraw/zinc/09/86/11/513098611.db2.gz YVONXUBIDTVDIE-NTUHNPAUSA-N 0 0 350.352 2.834 40 30 FFEBRN CCn1c2ccc(S(=O)(=O)Nc3ccc(CC#N)cc3)cc2sc1=O ZINC000225688856 222861008 /nfs/dbraw/zinc/86/10/08/222861008.db2.gz ANXIIVJNHBBBRP-UHFFFAOYSA-N 0 0 373.459 2.950 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC)cc1 ZINC000004944613 219629755 /nfs/dbraw/zinc/62/97/55/219629755.db2.gz CNXWJRPJINYAEW-CYBMUJFWSA-N 0 0 357.435 2.541 40 30 FFEBRN N#CC(=C(NNC(N)=S)C(=O)Nc1cccc(Cl)c1)c1ccccc1 ZINC000008655979 219865714 /nfs/dbraw/zinc/86/57/14/219865714.db2.gz KSMVUWUHXZQXOA-LWOZTNPUSA-N 0 0 371.853 2.775 40 30 FFEBRN CC1=C/C(=N\OS(=O)(=O)c2ccc(Br)cc2)C=CC1=O ZINC000016779861 220193647 /nfs/dbraw/zinc/19/36/47/220193647.db2.gz RBYRGPDJQXKPIK-PTNGSMBKSA-N 0 0 356.197 2.596 40 30 FFEBRN COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)n2N)cc1OC ZINC000016756095 220194054 /nfs/dbraw/zinc/19/40/54/220194054.db2.gz BASLJIJTAPTQMI-UHFFFAOYSA-N 0 0 367.434 2.840 40 30 FFEBRN NC(=S)NNC1=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCCC1 ZINC000018063085 220221375 /nfs/dbraw/zinc/22/13/75/220221375.db2.gz AWCNYHYGKNOLOT-ILASXXMRSA-N 0 0 370.199 2.760 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccnc1 ZINC000019138768 220237200 /nfs/dbraw/zinc/23/72/00/220237200.db2.gz WLPOCMLYEXBSEZ-QGZVFWFLSA-N 0 0 352.390 2.615 40 30 FFEBRN N#Cc1cnc2ccccc2c1N1CCN(C(=O)c2ncoc2C2CC2)CC1 ZINC000293486464 257548553 /nfs/dbraw/zinc/54/85/53/257548553.db2.gz SLEFPQXDGKTGOV-UHFFFAOYSA-N 0 0 373.416 2.934 40 30 FFEBRN C=CCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1 ZINC000225924626 132249851 /nfs/dbraw/zinc/24/98/51/132249851.db2.gz NIGVSUFCCLUNNR-UHFFFAOYSA-N 0 0 371.466 2.578 40 30 FFEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 ZINC000070462086 132302610 /nfs/dbraw/zinc/30/26/10/132302610.db2.gz KXNJCDHVIFLGTB-UHFFFAOYSA-N 0 0 354.841 2.685 40 30 FFEBRN CC(C)N(C)Cc1ncn2c1CN(C(=O)c1ccc(C#N)cc1)CCC2 ZINC000096259233 222102737 /nfs/dbraw/zinc/10/27/37/222102737.db2.gz MHWJAGSZWNWESS-UHFFFAOYSA-N 0 0 351.454 2.641 40 30 FFEBRN CCOC(=O)C(=CNc1sccc1C(=O)OC)C(=O)C(F)(F)F ZINC000100038427 222232430 /nfs/dbraw/zinc/23/24/30/222232430.db2.gz WZTKARQTQUWAIC-VURMDHGXSA-N 0 0 351.302 2.525 40 30 FFEBRN O=C1CS/C(=N/S(=O)(=O)c2ccc(F)cc2)N1c1ccccc1 ZINC000100972698 222259874 /nfs/dbraw/zinc/25/98/74/222259874.db2.gz BQVMCPXLORNDBG-BMRADRMJSA-N 0 0 350.396 2.650 40 30 FFEBRN CCCOc1ccc(CN=Nc2cc(-n3cc(C)cn3)ncn2)c(O)c1 ZINC000004595730 263334392 /nfs/dbraw/zinc/33/43/92/263334392.db2.gz MZCPXZXDCLBORA-UFFVCSGVSA-N 0 0 352.398 2.911 40 30 FFEBRN C=CCNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 ZINC000020449340 263380329 /nfs/dbraw/zinc/38/03/29/263380329.db2.gz NGRGMFXZEKHDLK-CYBMUJFWSA-N 0 0 374.437 2.881 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1 ZINC000020765559 263382541 /nfs/dbraw/zinc/38/25/41/263382541.db2.gz ODZCCRPPABVYGS-UHFFFAOYSA-N 0 0 356.447 2.744 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C1=O ZINC000409138119 263533535 /nfs/dbraw/zinc/53/35/35/263533535.db2.gz YXHBEKVYBGGCOH-RVDMUPIBSA-N 0 0 352.346 2.812 40 30 FFEBRN Cc1c(N/N=C(\C#N)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000000817386 506234977 /nfs/dbraw/zinc/23/49/77/506234977.db2.gz DMMKZFUBKVNEQY-OQKWZONESA-N 0 0 359.389 2.659 40 30 FFEBRN COc1ccc(C(=O)/C=C/N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000002110491 506272435 /nfs/dbraw/zinc/27/24/35/506272435.db2.gz ARSZJSLBICRBET-AMMZPXFLSA-N 0 0 350.418 2.673 40 30 FFEBRN N#Cc1c2[nH]c(=O)[nH]c(=O)c2sc1SCCCOc1ccccc1 ZINC000004993711 506412351 /nfs/dbraw/zinc/41/23/51/506412351.db2.gz KIWRMMMKPOOLRB-UHFFFAOYSA-N 0 0 359.432 2.711 40 30 FFEBRN COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(O)[C@@H]2C[C@H]2O[C@@]2(C(C)C)[C@H]1O ZINC000005103195 506422034 /nfs/dbraw/zinc/42/20/34/506422034.db2.gz IQTQXFZDFSEPKD-VLICXQJASA-N 0 0 366.498 2.671 40 30 FFEBRN CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCCCCC1 ZINC000005719575 506454353 /nfs/dbraw/zinc/45/43/53/506454353.db2.gz SZTNNTYESHJWPU-UHFFFAOYSA-N 0 0 354.432 2.967 40 30 FFEBRN C=CCn1nnnc1NCc1ccc(-c2ccc(C(=O)OCC)cc2)o1 ZINC000007602100 506572891 /nfs/dbraw/zinc/57/28/91/506572891.db2.gz WHZCAOPDQMOFRJ-UHFFFAOYSA-N 0 0 353.382 2.908 40 30 FFEBRN C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(F)cc1F ZINC000007942374 506606211 /nfs/dbraw/zinc/60/62/11/506606211.db2.gz YJEKOEFKRYKPFF-VCHYOVAHSA-N 0 0 369.349 2.884 40 30 FFEBRN COc1cc(Br)c(C=Nn2c(C)n[nH]c2=S)cc1OC ZINC000008227563 506634026 /nfs/dbraw/zinc/63/40/26/506634026.db2.gz ZVOJIERMGOOOTL-MKMNVTDBSA-N 0 0 357.233 2.911 40 30 FFEBRN CC1=CC(=O)/C(=C/N2C(=O)/C(=C/c3cccc(O)c3)SC2=S)C(=O)O1 ZINC000008665314 506660172 /nfs/dbraw/zinc/66/01/72/506660172.db2.gz XWRJSXFGIHCWRZ-ICVLXOKJSA-N 0 0 373.411 2.507 40 30 FFEBRN C#CCNC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 ZINC000012219312 506836598 /nfs/dbraw/zinc/83/65/98/506836598.db2.gz ZRMFAADTYGEFES-UHFFFAOYSA-N 0 0 360.360 2.709 40 30 FFEBRN C=C(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000012657093 506887796 /nfs/dbraw/zinc/88/77/96/506887796.db2.gz FHMTWLTWUUIXDI-KAKDVIIHSA-N 0 0 360.494 2.769 40 30 FFEBRN CC1=C(C)C(=NOS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(Cl)C1=O ZINC000012658766 506888006 /nfs/dbraw/zinc/88/80/06/506888006.db2.gz RYUXVLKSIKGVQI-DTQAZKPQSA-N 0 0 370.770 2.698 40 30 FFEBRN CCCOc1c(Br)cc(/C=N/NC(N)=S)cc1OCC ZINC000013747445 506955660 /nfs/dbraw/zinc/95/56/60/506955660.db2.gz ABLPRFQTHICMGT-LZYBPNLTSA-N 0 0 360.277 2.804 40 30 FFEBRN N#Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000017073000 507112722 /nfs/dbraw/zinc/11/27/22/507112722.db2.gz GRMFSERXQPIWFB-UHFFFAOYSA-N 0 0 352.350 2.555 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2C(C)(C)C)c2ccc(Cl)cc2)CC1 ZINC000020139396 507212744 /nfs/dbraw/zinc/21/27/44/507212744.db2.gz BJFMWMKWBAVFGF-KRWDZBQOSA-N 0 0 374.920 2.975 40 30 FFEBRN COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1NC(C)=O ZINC000029972252 507798129 /nfs/dbraw/zinc/79/81/29/507798129.db2.gz YOARKIZKPQIBDQ-UHFFFAOYSA-N 0 0 359.407 2.520 40 30 FFEBRN COc1ccccc1N1CCO[C@@H]1c1cn(Cc2ccccc2C#N)nn1 ZINC000216763273 509264704 /nfs/dbraw/zinc/26/47/04/509264704.db2.gz UMGRDNAHJXHGAU-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN Cc1ccccc1-n1nc(C#N)c(N2CCN(c3ccccc3F)CC2)n1 ZINC000256047115 509942860 /nfs/dbraw/zinc/94/28/60/509942860.db2.gz KKSKEFMICAYBEN-UHFFFAOYSA-N 0 0 362.412 2.913 40 30 FFEBRN N#Cc1cc2c(nc1N1CCN(C(=O)c3cc4ccccc4[nH]3)CC1)CCC2 ZINC000263781020 510838634 /nfs/dbraw/zinc/83/86/34/510838634.db2.gz YQBCZMAZFDNEJH-UHFFFAOYSA-N 0 0 371.444 2.886 40 30 FFEBRN C#CCOc1c(/C=C2/N=C(C)OC2=O)cc(Br)cc1OC ZINC000408814686 513093336 /nfs/dbraw/zinc/09/33/36/513093336.db2.gz GJHCXICJADAYEG-KPKJPENVSA-N 0 0 350.168 2.786 40 30 FFEBRN COc1cc(/C=N\N=C2NC(=O)CS2)ccc1OCc1ccccc1F ZINC000408843139 513094546 /nfs/dbraw/zinc/09/45/46/513094546.db2.gz QMWCOHWXKCVNFG-UKWGHVSLSA-N 0 0 373.409 2.966 40 30 FFEBRN CC/N=C1/S/C(=C/c2cc([N+](=O)[O-])c(OC)cc2OC)C(=O)N1CC ZINC000408929676 513095430 /nfs/dbraw/zinc/09/54/30/513095430.db2.gz MMINZILPUGELMT-NUALOOOOSA-N 0 0 365.411 2.924 40 30 FFEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1O ZINC000409356508 513101622 /nfs/dbraw/zinc/10/16/22/513101622.db2.gz HDMYWONKDQRBIY-UHFFFAOYSA-N 0 0 359.769 2.742 40 30 FFEBRN O=C1CSC(=S)N1/N=C\c1cccn1Cc1ccccc1[N+](=O)[O-] ZINC000409342269 513101811 /nfs/dbraw/zinc/10/18/11/513101811.db2.gz DBBKFCKNGQUYEW-PXNMLYILSA-N 0 0 360.420 2.639 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](OCc2ccccn2)CCO3)c1 ZINC000575404219 518213123 /nfs/dbraw/zinc/21/31/23/518213123.db2.gz LZMGTDMCRMKPSJ-IBGZPJMESA-N 0 0 363.417 2.544 40 30 FFEBRN CCN1/C(=N/Cc2ccncc2)SC[C@@]1(O)c1ccc(OC)c(OC)c1 ZINC000020608695 521509899 /nfs/dbraw/zinc/50/98/99/521509899.db2.gz NBTUNFDOPUEBMQ-SRIJWZPRSA-N 0 0 373.478 2.869 40 30 FFEBRN NS(=O)(=O)c1ccc(-c2ccc(/C=N/NCc3ccccc3)o2)cc1 ZINC000002419346 527306387 /nfs/dbraw/zinc/30/63/87/527306387.db2.gz GHOFPAZRKSGDJB-FYJGNVAPSA-N 0 0 355.419 2.718 40 30 FFEBRN COC(=O)c1cc(=O)nc(NN=C2c3ccccc3-c3ccccc32)s1 ZINC000005387027 219674564 /nfs/dbraw/zinc/67/45/64/219674564.db2.gz HNKBYAYRQXDDDC-UHFFFAOYSA-N 0 0 363.398 2.557 40 30 FFEBRN Cn1c2nnc(CNc3ccc(Cl)c(C#N)c3)n2c2ccccc2c1=O ZINC000012562364 220008084 /nfs/dbraw/zinc/00/80/84/220008084.db2.gz KGJYBAZNCCUZMK-UHFFFAOYSA-N 0 0 364.796 2.718 40 30 FFEBRN CC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@H]2O ZINC000035457264 220784255 /nfs/dbraw/zinc/78/42/55/220784255.db2.gz VBZYLQJSPMDPOO-NCEGCGGISA-N 0 0 362.510 2.967 40 30 biogenic,in-vitro FFEBRN C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCCCC1 ZINC000226279030 132375020 /nfs/dbraw/zinc/37/50/20/132375020.db2.gz ULKSUOXHEJIDQT-UHFFFAOYSA-N 0 0 368.355 2.992 40 30 FFEBRN Cc1ccc(N=Nc2c(-c3ccccc3)[n-]n(C(N)=S)c2=O)c(C)c1 ZINC000100530526 222247059 /nfs/dbraw/zinc/24/70/59/222247059.db2.gz BNLUOVIBWMCHAG-LTGZKZEYSA-N 0 0 351.435 2.561 40 30 FFEBRN COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)c1 ZINC000005408863 263340875 /nfs/dbraw/zinc/34/08/75/263340875.db2.gz FQHBQBKIBMTDPD-KRWDZBQOSA-N 0 0 369.373 2.578 40 30 FFEBRN COc1cc(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)c1O ZINC000005611498 263342552 /nfs/dbraw/zinc/34/25/52/263342552.db2.gz UOIOCJHQNUVOHS-SOFYXZRVSA-N 0 0 367.159 2.913 40 30 FFEBRN CC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O ZINC000001652569 506267119 /nfs/dbraw/zinc/26/71/19/506267119.db2.gz NLWFCMURJMIEQO-UHFFFAOYSA-N 0 0 362.389 2.640 40 30 FFEBRN C=CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000003580167 506344509 /nfs/dbraw/zinc/34/45/09/506344509.db2.gz TWAQBEJBEBTCEN-UHFFFAOYSA-N 0 0 351.431 2.780 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)CC(=O)N2 ZINC000004944347 506407979 /nfs/dbraw/zinc/40/79/79/506407979.db2.gz UYQNBWWCAZOJSO-LLVKDONJSA-N 0 0 373.434 2.539 40 30 FFEBRN CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000006594460 506490483 /nfs/dbraw/zinc/49/04/83/506490483.db2.gz OXGSTTDFLVZAEW-UDWIEESQSA-N 0 0 356.451 2.522 40 30 FFEBRN CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)OCO3)cc1 ZINC000006929198 506517544 /nfs/dbraw/zinc/51/75/44/506517544.db2.gz RSMRKTZRINMNOL-LDADJPATSA-N 0 0 362.407 2.517 40 30 FFEBRN N#Cc1c(NC(=O)COC(=O)c2ccccc2N)sc2c1CCCC2 ZINC000006971653 506522736 /nfs/dbraw/zinc/52/27/36/506522736.db2.gz ULPCZVXMJOYMCB-UHFFFAOYSA-N 0 0 355.419 2.876 40 30 FFEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1 ZINC000008254581 506636947 /nfs/dbraw/zinc/63/69/47/506636947.db2.gz NYBRFTQPIDCOSA-OFQRWUPVSA-N 0 0 361.511 2.887 40 30 biogenic,in-vitro FFEBRN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810622 506669130 /nfs/dbraw/zinc/66/91/30/506669130.db2.gz PFOKBJJXBAQMBX-UHFFFAOYSA-N 0 0 352.362 2.681 40 30 FFEBRN CC(=NNc1nc(C)cc(=O)[nH]1)c1ccc(I)cc1 ZINC000013303716 506936169 /nfs/dbraw/zinc/93/61/69/506936169.db2.gz NYTLBIYTJBORSP-RQZCQDPDSA-N 0 0 368.178 2.931 40 30 FFEBRN C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000096039676 508203450 /nfs/dbraw/zinc/20/34/50/508203450.db2.gz VWKRNTXDXNMMSX-ICSRJNTNSA-N 0 0 359.422 2.629 40 30 FFEBRN C[C@]1(NC(=O)C2CCN(C(=O)COc3ccccc3)CC2)CCCOC1 ZINC000329140550 511991273 /nfs/dbraw/zinc/99/12/73/511991273.db2.gz FXTXADBGMBEXMZ-FQEVSTJZSA-N 0 0 360.454 2.830 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H](CC)CCCC ZINC000408708145 513092194 /nfs/dbraw/zinc/09/21/94/513092194.db2.gz HECOKHSARFCZFD-HNNXBMFYSA-N 0 0 359.470 2.874 40 30 FFEBRN Cn1c2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2n(C)c1=O ZINC000408897078 513094479 /nfs/dbraw/zinc/09/44/79/513094479.db2.gz VFYOBBLXSVLGOH-WJDWOHSUSA-N 0 0 364.430 2.769 40 30 FFEBRN CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(OCC)c1 ZINC000409366152 513101800 /nfs/dbraw/zinc/10/18/00/513101800.db2.gz ZNFYRBYLVIZALW-UHFFFAOYSA-N 0 0 353.378 2.782 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](OCc2cccnc2)CS3)c1 ZINC000575403300 518213047 /nfs/dbraw/zinc/21/30/47/518213047.db2.gz HPZRPBACKAVWRI-GOSISDBHSA-N 0 0 365.458 2.870 40 30 FFEBRN CCn1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c2ccccc21 ZINC000015008821 523310542 /nfs/dbraw/zinc/31/05/42/523310542.db2.gz KQMGLNWBWYFSRD-JJFYIABZSA-N 0 0 368.416 2.873 40 30 FFEBRN COc1ccccc1/C=N\N1CCN(/N=C\c2ccccc2OC)CC1 ZINC000004990745 524327113 /nfs/dbraw/zinc/32/71/13/524327113.db2.gz UQZOCFQZJNFZPY-BMJUYKDLSA-N 0 0 352.438 2.689 40 30 FFEBRN COc1ccc(OC)c(/C=C/C(=O)c2ccc(NS(C)(=O)=O)cc2)c1 ZINC000081217846 524801279 /nfs/dbraw/zinc/80/12/79/524801279.db2.gz QAJVSMVUZBUYMG-UXBLZVDNSA-N 0 0 361.419 2.971 40 30 FFEBRN NC(=S)N/N=C\c1nc2c(ccc3ncccc23)n1Cc1ccccc1 ZINC000006080105 527110147 /nfs/dbraw/zinc/11/01/47/527110147.db2.gz MKJZSJPUQVBQHG-JJFYIABZSA-N 0 0 360.446 2.800 40 30 FFEBRN COC(=O)C1=Nc2ncnn2[C@H](c2ccccc2)C1C(=O)c1cccs1 ZINC000102420632 570831674 /nfs/dbraw/zinc/83/16/74/570831674.db2.gz IFZNOGDLRRYZFL-OAHLLOKOSA-N 0 0 366.402 2.665 40 30 FFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 ZINC000222987642 222761378 /nfs/dbraw/zinc/76/13/78/222761378.db2.gz WJHARJLHGBPPHS-QGZVFWFLSA-N 0 0 366.461 2.957 40 30 FFEBRN COc1cc2cc(C#N)c(SCC(=O)N3CCCC3)nc2cc1OC ZINC000001355178 219397891 /nfs/dbraw/zinc/39/78/91/219397891.db2.gz OQOGSYZJKSKYHS-UHFFFAOYSA-N 0 0 357.435 2.838 40 30 FFEBRN Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccco3)S2)cc1C ZINC000006846227 219777764 /nfs/dbraw/zinc/77/77/64/219777764.db2.gz SMESDSSDEALFHS-HNIBHBHRSA-N 0 0 370.434 2.847 40 30 FFEBRN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1coc2ccc(Cl)cc2c1=O ZINC000016431156 220183580 /nfs/dbraw/zinc/18/35/80/220183580.db2.gz SWRGUJZIXKHOAA-VFFLVZSOSA-N 0 0 368.776 2.587 40 30 FFEBRN Cc1ccc(C)c(NC(=O)/C(=N\NC(N)=S)[C@H](C#N)c2ccccc2)c1 ZINC000017191870 220209859 /nfs/dbraw/zinc/20/98/59/220209859.db2.gz TWLKLEPGFUUZIZ-JRCVOMKHSA-N 0 0 365.462 2.739 40 30 FFEBRN N#CCc1ccc(NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 ZINC000222552095 132277010 /nfs/dbraw/zinc/27/70/10/132277010.db2.gz JBHJCYKQFSOPSM-UHFFFAOYSA-N 0 0 369.446 2.935 40 30 FFEBRN N#Cc1cc(N)c(N2CCN(c3ccc(F)cc3)CC2)n1C[C@@H]1CCCO1 ZINC000225870827 132286764 /nfs/dbraw/zinc/28/67/64/132286764.db2.gz ALBOYYCLZPEDNQ-SFHVURJKSA-N 0 0 369.444 2.587 40 30 FFEBRN CC(C)n1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000225871231 132286805 /nfs/dbraw/zinc/28/68/05/132286805.db2.gz JPOMLMBYSBXGGD-UHFFFAOYSA-N 0 0 353.426 2.578 40 30 FFEBRN CNC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000096893669 222136870 /nfs/dbraw/zinc/13/68/70/222136870.db2.gz ISFDURVMLHSRNL-PDHZICCSSA-N 0 0 356.495 2.530 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccccc2OC)cc1OC ZINC000005408871 263341074 /nfs/dbraw/zinc/34/10/74/263341074.db2.gz YEBYJFWZNGAIKL-KRWDZBQOSA-N 0 0 369.373 2.578 40 30 FFEBRN C#CC[N@H+]1CCC[C@@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019529987 263375012 /nfs/dbraw/zinc/37/50/12/263375012.db2.gz CVZQEJBBLMDDOH-RXVVDRJESA-N 0 0 372.440 2.987 40 30 FFEBRN CCC1N=NC(=S)N1N=Cc1ccc(N(C)C)c(Br)c1 ZINC000408859891 263501702 /nfs/dbraw/zinc/50/17/02/263501702.db2.gz VAAANQLGRQHUDB-OVCLIPMQSA-N 0 0 354.277 2.840 40 30 FFEBRN O=c1c2ccccc2ncn1/N=C/c1ccc(Br)c([N+](=O)[O-])c1 ZINC000409209283 263541960 /nfs/dbraw/zinc/54/19/60/263541960.db2.gz FELWPUZJQYDTOO-QGMBQPNBSA-N 0 0 373.166 2.949 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 ZINC000032506821 506260492 /nfs/dbraw/zinc/26/04/92/506260492.db2.gz SCSWXCGTHWKTOP-NHYXNVPJSA-N 0 0 366.508 2.787 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 ZINC000032508253 506262701 /nfs/dbraw/zinc/26/27/01/506262701.db2.gz VNAFUGIGPYXIDZ-WPIBOPBSSA-N 0 0 366.508 2.705 40 30 FFEBRN N#Cc1ccc(C(=O)Nc2ccc(I)cn2)c(F)c1 ZINC000004733262 506391827 /nfs/dbraw/zinc/39/18/27/506391827.db2.gz LTUSICHDHLLTIK-UHFFFAOYSA-N 0 0 367.121 2.949 40 30 FFEBRN Cc1ccc(NC(=NOC(=O)c2ccc(C)cc2)c2nonc2N)cc1 ZINC000005004858 506414516 /nfs/dbraw/zinc/41/45/16/506414516.db2.gz OKIVDBFBKXSUEM-UHFFFAOYSA-N 0 0 351.366 2.899 40 30 FFEBRN CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000006680443 506497822 /nfs/dbraw/zinc/49/78/22/506497822.db2.gz XBVLTRZCWRUYLS-UHFFFAOYSA-N 0 0 363.464 2.903 40 30 FFEBRN C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(CC)C2=O)cc1OC ZINC000006952365 506520824 /nfs/dbraw/zinc/52/08/24/506520824.db2.gz UFJNVMCKGRUZOF-ZDUSSCGKSA-N 0 0 353.827 2.987 40 30 FFEBRN C=C(C)CN1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)n[nH]2)CC1 ZINC000043286250 506727479 /nfs/dbraw/zinc/72/74/79/506727479.db2.gz XCFPALXSJORKEH-UHFFFAOYSA-N 0 0 354.454 2.809 40 30 FFEBRN C=CCNC(=O)COc1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1 ZINC000013584872 506945050 /nfs/dbraw/zinc/94/50/50/506945050.db2.gz WHFFFHLDFIVDCO-UHFFFAOYSA-N 0 0 374.462 2.583 40 30 FFEBRN C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000013688664 506951212 /nfs/dbraw/zinc/95/12/12/506951212.db2.gz NWCHGVMNVYQSAU-UHFFFAOYSA-N 0 0 374.462 2.819 40 30 FFEBRN CCC(=O)N1CCN(c2cccc3sc(N=NC(C)CC)nc32)CC1 ZINC000057327971 507240216 /nfs/dbraw/zinc/24/02/16/507240216.db2.gz RXPQSHHKWMXNBD-DEDYPNTBSA-N 0 0 359.499 2.975 40 30 FFEBRN CO[C@H]1O[C@@]23CCC4=CC(=O)CC[C@]41[C@H]2CC[C@@]1(C)[C@H]3CC[C@@H]1C(=O)CO ZINC000118939898 508692202 /nfs/dbraw/zinc/69/22/02/508692202.db2.gz OZBRSASHLPSDOA-FBYKMOGESA-N 0 0 374.477 2.801 40 30 FFEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)[C@]2(O)C(=O)CO ZINC000118927081 508692462 /nfs/dbraw/zinc/69/24/62/508692462.db2.gz OYOTUJJSZZYQPO-HAFCSRAXSA-N 0 0 364.457 2.759 40 30 FFEBRN N#C[C@]1(CO)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252515980 509849828 /nfs/dbraw/zinc/84/98/28/509849828.db2.gz PAXUACGNGUBZNW-BBWFWOEESA-N 0 0 365.813 2.921 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)cc1 ZINC000408620559 513089923 /nfs/dbraw/zinc/08/99/23/513089923.db2.gz PFPWYYUVHLRKFA-UHFFFAOYSA-N 0 0 374.462 2.965 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC1CCC(CC)CC1 ZINC000408709366 513091809 /nfs/dbraw/zinc/09/18/09/513091809.db2.gz RONWGEIGMJYZKQ-UHFFFAOYSA-N 0 0 357.454 2.626 40 30 FFEBRN N=c1sc2nc3ccccc3nc2n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000408719523 513092944 /nfs/dbraw/zinc/09/29/44/513092944.db2.gz FNKBJYVMHDKKSD-MLGOSFMOSA-N 0 0 350.363 2.916 40 30 FFEBRN C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)c2ccccc21 ZINC000408902581 513095647 /nfs/dbraw/zinc/09/56/47/513095647.db2.gz KLPLIBQMPOUDHV-FOWTUZBSSA-N 0 0 365.458 2.948 40 30 FFEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OC ZINC000409241080 513100521 /nfs/dbraw/zinc/10/05/21/513100521.db2.gz WYTWVEUFHSGOMD-FOWTUZBSSA-N 0 0 361.419 2.780 40 30 FFEBRN C=CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2OC)C1=O ZINC000409248285 513101051 /nfs/dbraw/zinc/10/10/51/513101051.db2.gz PDIHJZVAWHVTIO-WJDWOHSUSA-N 0 0 360.435 2.754 40 30 FFEBRN N#Cc1cccc(C(=O)N2Cc3cccn3C[C@@H](OCc3ccncc3)C2)c1 ZINC000585095502 518533242 /nfs/dbraw/zinc/53/32/42/518533242.db2.gz UKPBGSGZCPDPJC-OAQYLSRUSA-N 0 0 372.428 2.996 40 30 FFEBRN Cc1cncc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294386 518557527 /nfs/dbraw/zinc/55/75/27/518557527.db2.gz QNARDFILQCDXEG-FQEVSTJZSA-N 0 0 371.448 2.949 40 30 FFEBRN C=CCNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccccc1 ZINC000004861006 518900462 /nfs/dbraw/zinc/90/04/62/518900462.db2.gz YFRZLEIDDMSOHA-UHFFFAOYSA-N 0 0 365.462 2.783 40 30 FFEBRN C=CCSc1nnc(NC(=O)c2ccc(N3CCOCC3)cc2)s1 ZINC000223386092 519090864 /nfs/dbraw/zinc/09/08/64/519090864.db2.gz KPWLRGOCRJUWBV-UHFFFAOYSA-N 0 0 362.480 2.905 40 30 FFEBRN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N(C)[C@H]1CCCN(c2ccccc2)C1=O ZINC000574749020 519313173 /nfs/dbraw/zinc/31/31/73/519313173.db2.gz CUJWYVTXDRLSOF-WDSOQIARSA-N 0 0 371.481 2.805 40 30 FFEBRN CCOC(=O)[C@](C)(/C=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000001557341 521317173 /nfs/dbraw/zinc/31/71/73/521317173.db2.gz UPLAEZJRLOKVSO-YFQSIASUSA-N 0 0 374.462 2.780 40 30 FFEBRN CNC(=S)N/N=C/c1ccc(OCCCOc2ccccc2OC)cc1 ZINC000041077973 521931795 /nfs/dbraw/zinc/93/17/95/521931795.db2.gz TYFZZYCWPVSEOZ-KGENOOAVSA-N 0 0 373.478 2.971 40 30 FFEBRN CC[C@]1(C)NC(=O)N(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000003528403 219518167 /nfs/dbraw/zinc/51/81/67/219518167.db2.gz IHMOWLRDEFLDMA-DKFVHQPUSA-N 0 0 356.338 2.909 40 30 FFEBRN COC1(NC(=O)c2ccc(Br)cc2)C(C)=CC(=O)C=C1C ZINC000005523748 219686318 /nfs/dbraw/zinc/68/63/18/219686318.db2.gz IFAOCJRPMHYSNP-UHFFFAOYSA-N 0 0 350.212 2.997 40 30 FFEBRN CCOC(=O)[C@H]1C(=O)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1 ZINC000007991548 219840786 /nfs/dbraw/zinc/84/07/86/219840786.db2.gz AVFICRAHJIFRSB-KURKYZTESA-N 0 0 360.406 2.666 40 30 FFEBRN N#Cc1c(F)cccc1Nc1cc(-c2ccccc2)nc(NCCCO)n1 ZINC000328983219 223127913 /nfs/dbraw/zinc/12/79/13/223127913.db2.gz HFESIAZATKFYCL-UHFFFAOYSA-N 0 0 363.396 2.536 40 30 FFEBRN COc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)c(C#N)cc2c1 ZINC000015936047 220172308 /nfs/dbraw/zinc/17/23/08/220172308.db2.gz QZYBMLKIESKLJC-OAHLLOKOSA-N 0 0 357.435 2.502 40 30 FFEBRN Cn1c(=O)c(C(=O)/C=C/c2ccccc2)c(Cc2ccccc2)n(C)c1=O ZINC000017128475 220208078 /nfs/dbraw/zinc/20/80/78/220208078.db2.gz MTVARCZPJJPNRA-BUHFOSPRSA-N 0 0 360.413 2.571 40 30 FFEBRN CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@H]2O ZINC000035457261 220784920 /nfs/dbraw/zinc/78/49/20/220784920.db2.gz VBZYLQJSPMDPOO-STDRCYBHSA-N 0 0 362.510 2.967 40 30 biogenic,in-vitro FFEBRN CC(N=Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(O)cc1 ZINC000057421035 221088527 /nfs/dbraw/zinc/08/85/27/221088527.db2.gz JWEDHVBXPJYSFZ-XSFVSMFZSA-N 0 0 374.466 2.798 40 30 FFEBRN CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000225871313 132286972 /nfs/dbraw/zinc/28/69/72/132286972.db2.gz UUCGGBMCXUPPJM-AWEZNQCLSA-N 0 0 367.453 2.968 40 30 FFEBRN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1 ZINC000070462159 132302554 /nfs/dbraw/zinc/30/25/54/132302554.db2.gz XRSWEXCKHPBOLH-RMKNXTFCSA-N 0 0 362.389 2.828 40 30 FFEBRN Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1 ZINC000070462102 132302648 /nfs/dbraw/zinc/30/26/48/132302648.db2.gz NLUOBTLBZGWBNZ-UHFFFAOYSA-N 0 0 350.378 2.737 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317400 222268378 /nfs/dbraw/zinc/26/83/78/222268378.db2.gz PPEPWAIYOHHOIV-BLCHQYFCSA-N 0 0 372.899 2.597 40 30 FFEBRN O=c1oc2cc(OCc3cc(O)c4ncsc4n3)ccc2c2c1CCC2 ZINC000101407571 222273355 /nfs/dbraw/zinc/27/33/55/222273355.db2.gz RRJRBDJXJXXCEI-KRWDZBQOSA-N 0 0 366.398 2.669 40 30 FFEBRN N#CC(=C(NNC(N)=S)C(=O)Nc1cccc(Cl)c1)c1ccccc1 ZINC000104280099 222354255 /nfs/dbraw/zinc/35/42/55/222354255.db2.gz KSMVUWUHXZQXOA-UGHXVNEISA-N 0 0 371.853 2.775 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000000795022 506231357 /nfs/dbraw/zinc/23/13/57/506231357.db2.gz ZADQUMWBSYNJNV-YOEHRIQHSA-N 0 0 369.373 2.743 40 30 FFEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF ZINC000004212956 506366454 /nfs/dbraw/zinc/36/64/54/506366454.db2.gz MYHOAFKYKANCBW-VWUMJDOOSA-N 0 0 364.457 2.759 40 30 FFEBRN C=CCN1C(=O)[C@@H](CC)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000004537434 506380355 /nfs/dbraw/zinc/38/03/55/506380355.db2.gz PGHHEYBCSFIWGQ-GASGDFKYSA-N 0 0 358.872 2.925 40 30 FFEBRN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005800274 506458002 /nfs/dbraw/zinc/45/80/02/506458002.db2.gz HSZXRSVFPWWVTD-SJKOYZFVSA-N 0 0 355.365 2.785 40 30 FFEBRN Cc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(F)cc2)cc1 ZINC000006301102 506475977 /nfs/dbraw/zinc/47/59/77/506475977.db2.gz WHNRCYHNNKDXNN-SFQUDFHCSA-N 0 0 351.385 2.895 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(Br)c(Br)o1 ZINC000006891529 506515622 /nfs/dbraw/zinc/51/56/22/506515622.db2.gz QTEGIRXPCYRDQC-UUILKARUSA-N 0 0 355.055 2.623 40 30 FFEBRN N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)c1 ZINC000045056640 506913369 /nfs/dbraw/zinc/91/33/69/506913369.db2.gz VOTKSMZYTCUQGA-UHFFFAOYSA-N 0 0 369.446 2.570 40 30 FFEBRN C=CCc1cc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccc1OC ZINC000014398942 506988492 /nfs/dbraw/zinc/98/84/92/506988492.db2.gz GNHHNNTZTPFCGR-UHFFFAOYSA-N 0 0 351.406 2.866 40 30 FFEBRN C=CCn1c(CNC(=O)c2ccc(Br)cc2)n[nH]c1=S ZINC000085400123 508306573 /nfs/dbraw/zinc/30/65/73/508306573.db2.gz MKKGFPIKKLRYGZ-UHFFFAOYSA-N 0 0 353.245 2.819 40 30 FFEBRN COc1ccccc1N1CCO[C@H]1c1cn(Cc2ccccc2C#N)nn1 ZINC000216763326 509264123 /nfs/dbraw/zinc/26/41/23/509264123.db2.gz UMGRDNAHJXHGAU-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN COC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218153956 509275057 /nfs/dbraw/zinc/27/50/57/509275057.db2.gz NIVOSQLITCKFAG-QYZOEREBSA-N 0 0 371.414 2.511 40 30 FFEBRN C=CCOc1ccc(NC(=O)C2(C3(C(=O)N4CCCC4)CC3)CC2)cn1 ZINC000225926164 509393745 /nfs/dbraw/zinc/39/37/45/509393745.db2.gz JACNYGYRDRPADV-UHFFFAOYSA-N 0 0 355.438 2.768 40 30 FFEBRN CCOC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(Br)cc1 ZINC000252514333 509847919 /nfs/dbraw/zinc/84/79/19/509847919.db2.gz CKGXFOMIYWVMJF-MGPQQGTHSA-N 0 0 358.257 2.506 40 30 FFEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)cc1 ZINC000256045809 509942629 /nfs/dbraw/zinc/94/26/29/509942629.db2.gz BBNZVMGXGDLDPJ-UHFFFAOYSA-N 0 0 362.412 2.913 40 30 FFEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000408708713 513091949 /nfs/dbraw/zinc/09/19/49/513091949.db2.gz LIDDXXJQNXGXSP-UHFFFAOYSA-N 0 0 359.470 2.994 40 30 FFEBRN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OC ZINC000409032783 513097314 /nfs/dbraw/zinc/09/73/14/513097314.db2.gz DIHRHMQCJZZCGH-LCYFTJDESA-N 0 0 364.854 2.780 40 30 FFEBRN C=CCNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000409025279 513097470 /nfs/dbraw/zinc/09/74/70/513097470.db2.gz PBGAKBNCYLDGJH-OAHLLOKOSA-N 0 0 374.462 2.936 40 30 FFEBRN C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000409204687 513099853 /nfs/dbraw/zinc/09/98/53/513099853.db2.gz IGUSQMOTGZUSDM-ATVHPVEESA-N 0 0 362.385 2.800 40 30 FFEBRN Cn1ccc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)n1 ZINC000585293296 518557822 /nfs/dbraw/zinc/55/78/22/518557822.db2.gz DYWSYYOQLRYVIJ-MRXNPFEDSA-N 0 0 365.466 2.646 40 30 FFEBRN CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)ccc21 ZINC000223846455 519564118 /nfs/dbraw/zinc/56/41/18/519564118.db2.gz FJQCCEGDYFTFBD-UHFFFAOYSA-N 0 0 369.446 2.853 40 30 FFEBRN CCOC(=O)c1ccc(-c2ccc(C=Nc3c(C)[nH]c(=O)[nH]c3=O)o2)cc1 ZINC000006439383 521459721 /nfs/dbraw/zinc/45/97/21/521459721.db2.gz VHOUKCWALMJFRN-KEBDBYFISA-N 0 0 367.361 2.559 40 30 FFEBRN CN(CN(C)/N=C\c1ccccc1[N+](=O)[O-])/N=C\c1ccccc1[N+](=O)[O-] ZINC000017352800 523008721 /nfs/dbraw/zinc/00/87/21/523008721.db2.gz TYYSGWJJGYOROP-ZAORYEFMSA-N 0 0 370.369 2.692 40 30 FFEBRN CN(CN(C)/N=C\c1ccccc1[N+](=O)[O-])/N=C/c1ccccc1[N+](=O)[O-] ZINC000004887435 523009000 /nfs/dbraw/zinc/00/90/00/523009000.db2.gz TYYSGWJJGYOROP-VHVWWYSBSA-N 0 0 370.369 2.692 40 30 FFEBRN O=C(OC[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)CO1)c1ccccc1 ZINC000005681548 526421382 /nfs/dbraw/zinc/42/13/82/526421382.db2.gz DZROVXLEMVQGMW-INIZCTEOSA-N 0 0 352.342 2.552 40 30 FFEBRN CC1=CC(=O)C(=CNc2ccc(-c3nnc(-c4cccnc4)[nH]3)cc2)C(=O)O1 ZINC001547200730 1071931777 /nfs/dbraw/zinc/93/17/77/1071931777.db2.gz AJMRIIVYWJRHBR-LFIBNONCSA-N 0 0 373.372 2.859 40 30 FFEBRN COC(=O)[C@@H](c1ccc([N+](=O)[O-])c(C#N)c1)c1ccc(OC)c(OC)c1 ZINC000169800216 222593048 /nfs/dbraw/zinc/59/30/48/222593048.db2.gz UYKOXWVQKGQKJB-KRWDZBQOSA-N 0 0 356.334 2.789 40 30 FFEBRN Cc1ccccc1C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C ZINC000002270508 219435446 /nfs/dbraw/zinc/43/54/46/219435446.db2.gz ASTKOJHWIZDRSZ-SDXDJHTJSA-N 0 0 370.342 2.994 40 30 FFEBRN C=CCn1c2cc(C)sc2c2cnn(CC(=O)NC(C)(C)C)c(=O)c21 ZINC000012113552 219953806 /nfs/dbraw/zinc/95/38/06/219953806.db2.gz IASWSUVLCVUJCA-UHFFFAOYSA-N 0 0 358.467 2.822 40 30 FFEBRN O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(O)cc1O ZINC000055145552 221059912 /nfs/dbraw/zinc/05/99/12/221059912.db2.gz IKMJRKRTMOFAFF-IDUWFGFVSA-N 0 0 360.167 2.636 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317251 222268487 /nfs/dbraw/zinc/26/84/87/222268487.db2.gz ULZMFLOMHBUJAE-BLCHQYFCSA-N 0 0 372.899 2.742 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 ZINC000028206753 263390150 /nfs/dbraw/zinc/39/01/50/263390150.db2.gz ZEOMOFDXSXCRHC-CQSZACIVSA-N 0 0 356.447 2.742 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1 ZINC000000795083 506230951 /nfs/dbraw/zinc/23/09/51/506230951.db2.gz JVRPUWHQGRCGHT-WMLDXEAASA-N 0 0 369.373 2.743 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000005446325 506443255 /nfs/dbraw/zinc/44/32/55/506443255.db2.gz WCIXCOCCCMEJTH-SFHVURJKSA-N 0 0 365.385 2.746 40 30 FFEBRN C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1 ZINC000008073590 506618928 /nfs/dbraw/zinc/61/89/28/506618928.db2.gz BKTNIQRUNRZKGO-UHFFFAOYSA-N 0 0 366.417 2.976 40 30 FFEBRN CC1=CC(=O)/C(=C/N2C(=O)/C(=C\c3cccc(O)c3)SC2=S)C(=O)O1 ZINC000008665313 506660877 /nfs/dbraw/zinc/66/08/77/506660877.db2.gz XWRJSXFGIHCWRZ-GLKCHUTISA-N 0 0 373.411 2.507 40 30 FFEBRN C=CCNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000014397519 506989031 /nfs/dbraw/zinc/98/90/31/506989031.db2.gz YCVGRYFOFGPHET-UHFFFAOYSA-N 0 0 365.282 2.842 40 30 FFEBRN COc1ccc(/C=N\N2CCN(/N=C\c3ccc(OC)cc3)CC2)cc1 ZINC000031670190 507821063 /nfs/dbraw/zinc/82/10/63/507821063.db2.gz WTHMMTXVAIRSAJ-BMJUYKDLSA-N 0 0 352.438 2.689 40 30 FFEBRN Cc1ccc(CN2C[C@H]3CN(Cc4cccc(C#N)c4)CCN3C2=O)cc1 ZINC000085436235 508309084 /nfs/dbraw/zinc/30/90/84/508309084.db2.gz KZYXCJPBGFIEHO-OAQYLSRUSA-N 0 0 360.461 2.989 40 30 biogenic,in-vitro FFEBRN CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)(=O)c2ccccc2C#N)C1 ZINC000089212832 508390876 /nfs/dbraw/zinc/39/08/76/508390876.db2.gz XAAPNAMVRJYHQW-CQSZACIVSA-N 0 0 350.440 2.731 40 30 FFEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000118936687 508692296 /nfs/dbraw/zinc/69/22/96/508692296.db2.gz DASNFNKDVQBNIO-ZFBRXEBUSA-N 0 0 356.462 2.849 40 30 FFEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)CC)[C@H]1c1ccc(Br)cc1 ZINC000242728147 509848432 /nfs/dbraw/zinc/84/84/32/509848432.db2.gz YVECZIITEUXQBV-RBSFLKMASA-N 0 0 372.284 2.896 40 30 FFEBRN N#Cc1ccccc1OCC(=O)N1NC2=C(CCCC2)[C@@]1(O)C(F)(F)F ZINC000408562763 513087097 /nfs/dbraw/zinc/08/70/97/513087097.db2.gz BHHDULGEISYOSW-MLGOLLRUSA-N 0 0 367.327 2.576 40 30 FFEBRN CC(C)Oc1ccccc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000408601821 513089116 /nfs/dbraw/zinc/08/91/16/513089116.db2.gz LLCUIKUQOYZASL-NHDPSOOVSA-N 0 0 359.405 2.686 40 30 FFEBRN COc1c(OC(C)=O)ccc(C=C2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-] ZINC000408718032 513092234 /nfs/dbraw/zinc/09/22/34/513092234.db2.gz CXWVPSJCTIJXDD-UHFFFAOYSA-N 0 0 367.313 2.991 40 30 FFEBRN CC1N=NC(=S)N1N=Cc1ccc(OCC(=O)Nc2ccccc2)cc1 ZINC000408864486 513095009 /nfs/dbraw/zinc/09/50/09/513095009.db2.gz WJXRSUMXOXBCCM-YBFXNURJSA-N 0 0 367.434 2.775 40 30 FFEBRN C#CCOc1c(Cl)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC ZINC000408929448 513095632 /nfs/dbraw/zinc/09/56/32/513095632.db2.gz JPQBSYJEVGFCNJ-PKOZXGCMSA-N 0 0 350.827 2.893 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)CC)C(=O)NC1=S ZINC000408903251 513095936 /nfs/dbraw/zinc/09/59/36/513095936.db2.gz WKCFTOZUICWCMG-SLQMCABGSA-N 0 0 374.462 2.685 40 30 FFEBRN COc1cccc(/C=N/n2cnnc2)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409081959 513098308 /nfs/dbraw/zinc/09/83/08/513098308.db2.gz LLASUEGRBLRYCU-AWQFTUOYSA-N 0 0 353.338 2.656 40 30 FFEBRN C#CCn1c(C)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21 ZINC000409356350 513101798 /nfs/dbraw/zinc/10/17/98/513101798.db2.gz MOTCVYGLIRJZLK-UHFFFAOYSA-N 0 0 356.385 2.881 40 30 FFEBRN CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000118933640 518219974 /nfs/dbraw/zinc/21/99/74/518219974.db2.gz UJCIAYKVFFBSLE-AXSQLCHVSA-N 0 0 364.457 2.757 40 30 FFEBRN C=CCNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 ZINC000005546843 518888155 /nfs/dbraw/zinc/88/81/55/518888155.db2.gz PBXVFVCCKNFVPT-UHFFFAOYSA-N 0 0 358.463 2.801 40 30 FFEBRN COc1cc(/C=N/N=c2\sc3ccccc3n2C)ccc1OCCO ZINC000104242816 521986145 /nfs/dbraw/zinc/98/61/45/521986145.db2.gz JPUYDBAJMCNZRK-UCNDJUHZSA-N 0 0 357.435 2.554 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]1C2 ZINC000253476406 526209657 /nfs/dbraw/zinc/20/96/57/526209657.db2.gz IUVZTUKGYOYDHT-ZOYURSOISA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)C=CC(=O)[C@@]3(C)[C@@H]1C2 ZINC000514288137 560035469 /nfs/dbraw/zinc/03/54/69/560035469.db2.gz QRLARCRZOSOGMO-APMGFHOFSA-N 0 0 360.450 2.925 40 30 biogenic,in-vitro FFEBRN C#CCN(C)Cc1nc(C2(O)CCN(C(=O)CCCCC)CC2)cs1 ZINC000225470724 222843274 /nfs/dbraw/zinc/84/32/74/222843274.db2.gz MOVUJYPUFQGSDL-UHFFFAOYSA-N 0 0 363.527 2.598 40 30 biogenic,in-vitro FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299060 222267928 /nfs/dbraw/zinc/26/79/28/222267928.db2.gz UACXWRDSGNZMLX-LTUGMUNRSA-N 0 0 372.899 2.742 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317258 222269068 /nfs/dbraw/zinc/26/90/68/222269068.db2.gz ULZMFLOMHBUJAE-LTUGMUNRSA-N 0 0 372.899 2.742 40 30 FFEBRN COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000005408856 263340912 /nfs/dbraw/zinc/34/09/12/263340912.db2.gz JGRNGXSCNRRJQZ-QGZVFWFLSA-N 0 0 369.373 2.578 40 30 FFEBRN CC[C@]1(C#CCN2C(=O)c3ccccc3C2=O)C=CC2(CC1)OCCO2 ZINC000001762010 506267728 /nfs/dbraw/zinc/26/77/28/506267728.db2.gz GJVQYKKOPWDBSO-FQEVSTJZSA-N 0 0 351.402 2.776 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)cc1 ZINC000004944612 506409817 /nfs/dbraw/zinc/40/98/17/506409817.db2.gz CNXWJRPJINYAEW-ZDUSSCGKSA-N 0 0 357.435 2.541 40 30 FFEBRN C=CCNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccccc1 ZINC000010324828 506737555 /nfs/dbraw/zinc/73/75/55/506737555.db2.gz DHLKZAJMZQDVGU-CQSZACIVSA-N 0 0 356.447 2.742 40 30 FFEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000096039677 508203734 /nfs/dbraw/zinc/20/37/34/508203734.db2.gz VWKRNTXDXNMMSX-AZUAARDMSA-N 0 0 359.422 2.629 40 30 FFEBRN COc1ccc(N2CCO[C@H]2c2cn(Cc3cccc(C#N)c3)nn2)cc1 ZINC000216767194 509264336 /nfs/dbraw/zinc/26/43/36/509264336.db2.gz HUMFAPRFJSPBGU-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN O=C[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218186881 509274508 /nfs/dbraw/zinc/27/45/08/509274508.db2.gz XFKTYRPAPSMLMI-RRQGHBQHSA-N 0 0 364.806 2.824 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218366101 509276057 /nfs/dbraw/zinc/27/60/57/509276057.db2.gz LFFVDKQMSSURFX-LNLFQRSKSA-N 0 0 373.405 2.838 40 30 FFEBRN CN(CCCC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 ZINC000219712990 509291752 /nfs/dbraw/zinc/29/17/52/509291752.db2.gz UIPUKGCHMQIUNF-UHFFFAOYSA-N 0 0 371.462 2.792 40 30 FFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000222926922 509326228 /nfs/dbraw/zinc/32/62/28/509326228.db2.gz TWMIBEWVUDSOQB-INIZCTEOSA-N 0 0 370.424 2.924 40 30 FFEBRN C=CCOc1ccc(C(=O)Nc2nnc(SCC(=O)OC)s2)cc1 ZINC000225869373 509391713 /nfs/dbraw/zinc/39/17/13/509391713.db2.gz NRSNGOVECUYCBR-UHFFFAOYSA-N 0 0 365.436 2.620 40 30 FFEBRN COC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1 ZINC000242548274 509846669 /nfs/dbraw/zinc/84/66/69/509846669.db2.gz LHANWPREMRHUET-GUDVDZBRSA-N 0 0 357.431 2.791 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1 ZINC000245228646 509884638 /nfs/dbraw/zinc/88/46/38/509884638.db2.gz AOXKYAADJHMDHQ-PIYAOJSRSA-N 0 0 366.508 2.643 40 30 FFEBRN CC(C)(CC#N)CS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000331323465 511061571 /nfs/dbraw/zinc/06/15/71/511061571.db2.gz LPJOJEUJCAXXLN-UHFFFAOYSA-N 0 0 369.918 2.727 40 30 FFEBRN C=CCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000408703865 513091351 /nfs/dbraw/zinc/09/13/51/513091351.db2.gz USJVJAYGJNBCMV-UHFFFAOYSA-N 0 0 356.875 2.821 40 30 FFEBRN CCOC(=O)Cn1cc(/C=C2/S/C(=N/C)N(C)C2=O)c2ccccc21 ZINC000408928672 513095317 /nfs/dbraw/zinc/09/53/17/513095317.db2.gz DCQWREJCQKZQDS-CRQMPAQMSA-N 0 0 357.435 2.736 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)c(C)c2)C(=O)NC1=S ZINC000408901011 513095848 /nfs/dbraw/zinc/09/58/48/513095848.db2.gz BMLGZBZLAZFOQV-DTQAZKPQSA-N 0 0 369.490 2.798 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(Cl)c2)C(=O)NC1=S ZINC000408903054 513096008 /nfs/dbraw/zinc/09/60/08/513096008.db2.gz ONMIXUCGVBDVHG-WEVVVXLNSA-N 0 0 371.245 2.815 40 30 FFEBRN C#CCN1C(=O)S/C(=C/c2cn(CC(=O)OCC)c3ccccc23)C1=O ZINC000409047123 513097434 /nfs/dbraw/zinc/09/74/34/513097434.db2.gz MUARQGNSIRGJKT-MHWRWJLKSA-N 0 0 368.414 2.874 40 30 FFEBRN C=CCOc1ccc(/C=C2/NC(=O)N(CC)C2=O)cc1Br ZINC000409240936 513100731 /nfs/dbraw/zinc/10/07/31/513100731.db2.gz VOSAGCINILRWIH-FMIVXFBMSA-N 0 0 351.200 2.927 40 30 FFEBRN CC(C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-] ZINC000409358430 513101763 /nfs/dbraw/zinc/10/17/63/513101763.db2.gz TVEJAYUNSRGMKS-UHFFFAOYSA-N 0 0 368.349 2.680 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](Oc2ccccn2)CS3)c1 ZINC000575404686 518212606 /nfs/dbraw/zinc/21/26/06/518212606.db2.gz UIZTWHPAQZGIJR-MRXNPFEDSA-N 0 0 351.431 2.732 40 30 FFEBRN Cn1cnc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c1 ZINC000585293490 518556571 /nfs/dbraw/zinc/55/65/71/518556571.db2.gz ICNZGPKHEHTHLE-INIZCTEOSA-N 0 0 365.466 2.646 40 30 FFEBRN N#Cc1ccc(Nc2cnc([C@@H]3CCCN3Cc3ccncc3)cn2)cn1 ZINC000585293598 518557851 /nfs/dbraw/zinc/55/78/51/518557851.db2.gz JMBHKFHMIRLDFE-IBGZPJMESA-N 0 0 357.421 2.641 40 30 FFEBRN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224824715 518814427 /nfs/dbraw/zinc/81/44/27/518814427.db2.gz VRNVSABMVQOBBC-UHFFFAOYSA-N 0 0 361.419 2.848 40 30 FFEBRN C=CCNC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000225983400 518901053 /nfs/dbraw/zinc/90/10/53/518901053.db2.gz GKWDCBFIEVPNPH-UHFFFAOYSA-N 0 0 358.463 2.665 40 30 FFEBRN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000574749018 519312886 /nfs/dbraw/zinc/31/28/86/519312886.db2.gz CUJWYVTXDRLSOF-UHOSZYNNSA-N 0 0 371.481 2.805 40 30 FFEBRN CCCNS(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1OC ZINC000222921718 222757336 /nfs/dbraw/zinc/75/73/36/222757336.db2.gz GVZKIHNNFJRWCF-UHFFFAOYSA-N 0 0 373.434 2.507 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1)OC ZINC000000813457 219324513 /nfs/dbraw/zinc/32/45/13/219324513.db2.gz IIOODUAPEIADPP-KRWDZBQOSA-N 0 0 361.438 2.887 40 30 FFEBRN COc1ccc(S(=O)(=O)/N=C2\C=CC(=O)c3ccccc32)cc1[N+](=O)[O-] ZINC000005234125 219663011 /nfs/dbraw/zinc/66/30/11/219663011.db2.gz WRHCFZLGRCVNHV-NBVRZTHBSA-N 0 0 372.358 2.534 40 30 FFEBRN CC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1 ZINC000005665611 219693303 /nfs/dbraw/zinc/69/33/03/219693303.db2.gz RZJFCXUVRKIWHH-UHFFFAOYSA-N 0 0 361.379 2.540 40 30 FFEBRN C=CCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1 ZINC000013688897 220085633 /nfs/dbraw/zinc/08/56/33/220085633.db2.gz BMDZRRPEVVGHEA-CALCHBBNSA-N 0 0 354.406 2.531 40 30 FFEBRN COc1ccc(/C=N/N2CCN(/N=C\c3ccc(OC)cc3)CC2)cc1 ZINC000017422744 220215726 /nfs/dbraw/zinc/21/57/26/220215726.db2.gz WTHMMTXVAIRSAJ-KBNZVFGVSA-N 0 0 352.438 2.689 40 30 FFEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(Cc3cnn(CC)c3)CC1)C2 ZINC000019524953 220265538 /nfs/dbraw/zinc/26/55/38/220265538.db2.gz RRVTWMHLIZYARK-WIYYLYMNSA-N 0 0 356.514 2.930 40 30 FFEBRN C#CC[N@H+]1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019529985 220268727 /nfs/dbraw/zinc/26/87/27/220268727.db2.gz CVZQEJBBLMDDOH-GHTZIAJQSA-N 0 0 372.440 2.987 40 30 FFEBRN C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000096229966 222090854 /nfs/dbraw/zinc/09/08/54/222090854.db2.gz RVJCLHZGBPULFY-LJQANCHMSA-N 0 0 362.495 2.717 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101312098 222268460 /nfs/dbraw/zinc/26/84/60/222268460.db2.gz SSQPQCCBSXNMAQ-YTRIFDNDSA-N 0 0 366.508 2.643 40 30 FFEBRN CCN(CC)S(=O)(=O)c1cccc(N/N=C2\SC(=N)N=C2C)c1 ZINC000102971240 222316192 /nfs/dbraw/zinc/31/61/92/222316192.db2.gz RHECLKBMSRKEAQ-QAVXEVKCSA-N 0 0 353.473 2.585 40 30 FFEBRN CCOC(=O)c1ccc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])c1 ZINC000408720241 263490037 /nfs/dbraw/zinc/49/00/37/263490037.db2.gz JYWPULRKZNTECJ-UFWORHAWSA-N 0 0 355.310 2.505 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 ZINC000032506819 506260623 /nfs/dbraw/zinc/26/06/23/506260623.db2.gz SCSWXCGTHWKTOP-WPIBOPBSSA-N 0 0 366.508 2.787 40 30 FFEBRN O=C1c2ccccc2C(=O)C1=C(c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000001709797 506269162 /nfs/dbraw/zinc/26/91/62/506269162.db2.gz RJDVRZZTAYITKG-UHFFFAOYSA-N 0 0 364.357 2.717 40 30 FFEBRN Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3cnccn3)nc2c1 ZINC000035310898 506378313 /nfs/dbraw/zinc/37/83/13/506378313.db2.gz SZUGBOFYDORPDA-UHFFFAOYSA-N 0 0 360.421 2.745 40 30 FFEBRN C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000006678816 506497692 /nfs/dbraw/zinc/49/76/92/506497692.db2.gz JHTIURZMAFDTSM-MEDUHNTESA-N 0 0 357.435 2.902 40 30 FFEBRN CN(/N=C\c1ccc([N+](=O)[O-])cc1)[C@@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000044138736 506815313 /nfs/dbraw/zinc/81/53/13/506815313.db2.gz ISZOPHRVHWDFOV-QJVAEYLJSA-N 0 0 372.337 2.607 40 30 FFEBRN O=C(Cn1cncn1)NC1(C#Cc2cnc3ccccc3c2)CCCCC1 ZINC000012133348 506821877 /nfs/dbraw/zinc/82/18/77/506821877.db2.gz HJEKUWPCSMIPQH-UHFFFAOYSA-N 0 0 359.433 2.697 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccc(Cl)cc2)CC1 ZINC000020139399 507212202 /nfs/dbraw/zinc/21/22/02/507212202.db2.gz BJFMWMKWBAVFGF-QGZVFWFLSA-N 0 0 374.920 2.975 40 30 FFEBRN C/N=C1/S/C(=C\c2ccc(OCC#N)c(Br)c2)C(=O)N1C ZINC000059104566 507494936 /nfs/dbraw/zinc/49/49/36/507494936.db2.gz MNXCYUPAAZKBMQ-TYNIREQSSA-N 0 0 366.240 2.883 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000078221955 507846296 /nfs/dbraw/zinc/84/62/96/507846296.db2.gz UWMKPWKZGHRUQC-IIEHVVJPSA-N 0 0 358.478 2.831 40 30 FFEBRN N#C[C@]1(N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218599544 509280509 /nfs/dbraw/zinc/28/05/09/509280509.db2.gz FNNGALRYOOUWSV-JYJNAYRXSA-N 0 0 350.802 2.640 40 30 FFEBRN N#C[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 ZINC000242614923 509847250 /nfs/dbraw/zinc/84/72/50/509847250.db2.gz PMDUAGOOQXJPRP-ZACQAIPSSA-N 0 0 365.813 2.921 40 30 FFEBRN CC(=O)Nc1ccc(Nc2cc(-c3cccnc3)nc(NCCO)n2)cc1 ZINC000329034864 511971138 /nfs/dbraw/zinc/97/11/38/511971138.db2.gz RBJAXEXZFUIHCR-UHFFFAOYSA-N 0 0 364.409 2.716 40 30 FFEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1 ZINC000408604799 513088520 /nfs/dbraw/zinc/08/85/20/513088520.db2.gz IIDZSGHWGGGYJR-UHFFFAOYSA-N 0 0 360.435 2.656 40 30 FFEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)cc2)S1 ZINC000409077796 513098428 /nfs/dbraw/zinc/09/84/28/513098428.db2.gz GVBYFZUTXLHVNF-RAXLEYEMSA-N 0 0 361.419 2.740 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(OC)c(OCC)cc1Br ZINC000409373790 513101690 /nfs/dbraw/zinc/10/16/90/513101690.db2.gz VVUIYMBIIKTBOZ-LZYBPNLTSA-N 0 0 360.277 2.674 40 30 FFEBRN C/C(CC/C(C)=N\NC(=N)c1ccccn1)=N\NC(=N)c1ccccn1 ZINC000008648937 518474678 /nfs/dbraw/zinc/47/46/78/518474678.db2.gz QFJHOPMKDFIXKZ-NQGGHMMCSA-N 0 0 350.430 2.539 40 30 FFEBRN N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NC3CC3)cs2)n1 ZINC000585293990 518557102 /nfs/dbraw/zinc/55/71/02/518557102.db2.gz MQMCMUZQNBTTEC-HNNXBMFYSA-N 0 0 368.466 2.834 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000004901592 523572765 /nfs/dbraw/zinc/57/27/65/523572765.db2.gz BTOQDLACFKKGTC-QGZVFWFLSA-N 0 0 369.373 2.578 40 30 FFEBRN Cc1ccc(S(=O)(=O)NNC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 ZINC000000849589 219331375 /nfs/dbraw/zinc/33/13/75/219331375.db2.gz FIZKTZWMHQASSG-MRXNPFEDSA-N 0 0 356.447 2.809 40 30 FFEBRN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005800242 219700696 /nfs/dbraw/zinc/70/06/96/219700696.db2.gz HSZXRSVFPWWVTD-SJCJKPOMSA-N 0 0 355.365 2.785 40 30 FFEBRN CCS(=O)(=O)c1ccc(/C=C\C=N/NC(=S)NCC(C)C)cc1 ZINC000017160231 220208040 /nfs/dbraw/zinc/20/80/40/220208040.db2.gz GAJGXBYKZDADFJ-DUTFHNRASA-N 0 0 353.513 2.599 40 30 FFEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000055714371 221073175 /nfs/dbraw/zinc/07/31/75/221073175.db2.gz LXRHRTVFSQJGGK-UHFFFAOYSA-N 0 0 360.435 2.754 40 30 FFEBRN N=C(N)NN=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000059399016 221126975 /nfs/dbraw/zinc/12/69/75/221126975.db2.gz JTLWDIUPLXMDFQ-DNTJNYDQSA-N 0 0 351.193 2.820 40 30 FFEBRN N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(C(=O)c4ccsc4)C3)C2)n1 ZINC000096072693 222012575 /nfs/dbraw/zinc/01/25/75/222012575.db2.gz OKOUFMSWIWUTIO-YJBOKZPZSA-N 0 0 354.435 2.500 40 30 FFEBRN N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(C(=O)c4ccsc4)C3)C2)n1 ZINC000096072692 222012693 /nfs/dbraw/zinc/01/26/93/222012693.db2.gz OKOUFMSWIWUTIO-QAPCUYQASA-N 0 0 354.435 2.500 40 30 FFEBRN CC(C)NC(=O)N1CCC[C@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC000096229010 222090232 /nfs/dbraw/zinc/09/02/32/222090232.db2.gz VWKFNVMBATUAIP-FQEVSTJZSA-N 0 0 356.470 2.595 40 30 FFEBRN Cc1ccc(C)c(NC(=O)/C(=N/NC(N)=S)[C@@H](C#N)c2ccccc2)c1 ZINC000104280060 222354495 /nfs/dbraw/zinc/35/44/95/222354495.db2.gz TWLKLEPGFUUZIZ-WSRQSJKRSA-N 0 0 365.462 2.739 40 30 FFEBRN CN(C)c1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409234021 263544293 /nfs/dbraw/zinc/54/42/93/263544293.db2.gz XTPSBRROJHAEQH-JCMHNJIXSA-N 0 0 367.449 2.741 40 30 FFEBRN COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1O ZINC000001465982 506264930 /nfs/dbraw/zinc/26/49/30/506264930.db2.gz VKFBLXIXDJCVER-AWQFTUOYSA-N 0 0 355.419 2.933 40 30 FFEBRN COc1ccc(/C=N/N2CCN(/N=C/c3ccc(OC)cc3)CC2)cc1 ZINC000001700784 506268244 /nfs/dbraw/zinc/26/82/44/506268244.db2.gz WTHMMTXVAIRSAJ-YHARCJFQSA-N 0 0 352.438 2.689 40 30 FFEBRN CCN(CC)c1ccc(C=[NH+][N-]c2cc(N3CCOCC3)ncn2)cc1 ZINC000005003215 506413991 /nfs/dbraw/zinc/41/39/91/506413991.db2.gz RFYJJRPCWMXPJP-HYARGMPZSA-N 0 0 354.458 2.605 40 30 FFEBRN Cc1nnc(NC(=O)CN2CCC(O)(c3ccc(F)cc3)CC2)s1 ZINC000036734928 506414827 /nfs/dbraw/zinc/41/48/27/506414827.db2.gz RRAWWJPRTPOART-UHFFFAOYSA-N 0 0 350.419 2.557 40 30 FFEBRN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000005408907 506440847 /nfs/dbraw/zinc/44/08/47/506440847.db2.gz MQKFSVOZEQUNRN-BZNIZROVSA-N 0 0 372.808 2.694 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccs1)OC ZINC000005445589 506443319 /nfs/dbraw/zinc/44/33/19/506443319.db2.gz VVVSRNQNPYXVEI-MRXNPFEDSA-N 0 0 373.430 2.945 40 30 FFEBRN O=c1c2c(ccn1CCS)nc1ncnn1c2-c1ccc(Cl)cc1 ZINC000038828831 506443599 /nfs/dbraw/zinc/44/35/99/506443599.db2.gz PGRRIHOXGMQLOR-UHFFFAOYSA-N 0 0 357.826 2.689 40 30 FFEBRN Clc1ccccc1-c1nc(/C=N/NN2CCOCC2)c2ccccn21 ZINC000007998455 506612793 /nfs/dbraw/zinc/61/27/93/506612793.db2.gz HAOCOHKCBKWTPT-DEDYPNTBSA-N 0 0 355.829 2.825 40 30 FFEBRN CC(C)Oc1ccc(/C=N/Nc2c(Cl)c(=O)n(C)nc2[N+](=O)[O-])cc1 ZINC000011990458 506807250 /nfs/dbraw/zinc/80/72/50/506807250.db2.gz SZCHPLKZRYIPBI-CAOOACKPSA-N 0 0 365.777 2.575 40 30 FFEBRN COC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000014408826 506990124 /nfs/dbraw/zinc/99/01/24/506990124.db2.gz WWJMIAANTDLMPU-RQZCQDPDSA-N 0 0 374.309 2.501 40 30 FFEBRN CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc21 ZINC000015030327 507013678 /nfs/dbraw/zinc/01/36/78/507013678.db2.gz JOUZYJMCOBDMFV-UHFFFAOYSA-N 0 0 369.446 2.717 40 30 FFEBRN CCOC(=O)c1sc2ncn(Cc3ccc(C#N)cc3)c(=O)c2c1C ZINC000022034765 507276953 /nfs/dbraw/zinc/27/69/53/507276953.db2.gz UMWXYBJMSOGMMJ-UHFFFAOYSA-N 0 0 353.403 2.863 40 30 FFEBRN C=CCN1c2ccc(NCc3cnn(C)c3)cc2C2(CCOCC2)C1=O ZINC000096244777 508211749 /nfs/dbraw/zinc/21/17/49/508211749.db2.gz YSVZQLQPMBCWTM-UHFFFAOYSA-N 0 0 352.438 2.613 40 30 FFEBRN CNC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000106412058 508400527 /nfs/dbraw/zinc/40/05/27/508400527.db2.gz ZWTOVCKOMMOVPJ-HKWRFOASSA-N 0 0 358.854 2.685 40 30 FFEBRN N#C[C@]1(CO)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218506765 509278720 /nfs/dbraw/zinc/27/87/20/509278720.db2.gz PMDUAGOOQXJPRP-ULQDDVLXSA-N 0 0 365.813 2.921 40 30 FFEBRN C=CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 ZINC000223845456 509349828 /nfs/dbraw/zinc/34/98/28/509349828.db2.gz JGAYESSOPVFEBX-UHFFFAOYSA-N 0 0 372.446 2.961 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252515270 509848001 /nfs/dbraw/zinc/84/80/01/509848001.db2.gz ICDOBAHSDXGFIS-YQVWRLOYSA-N 0 0 373.405 2.838 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)cc1 ZINC000408630857 513090153 /nfs/dbraw/zinc/09/01/53/513090153.db2.gz XCKHEFFAAJSNFG-UHFFFAOYSA-N 0 0 360.435 2.656 40 30 FFEBRN C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000408789467 513093687 /nfs/dbraw/zinc/09/36/87/513093687.db2.gz LFTIDALOQAXXSA-UHFFFAOYSA-N 0 0 372.490 2.531 40 30 FFEBRN CCOC(=O)Cn1cc(CN=Nc2ncccc2[N+](=O)[O-])c2ccccc21 ZINC000409092466 513098288 /nfs/dbraw/zinc/09/82/88/513098288.db2.gz YUGFDRKYZVTRFT-KEBDBYFISA-N 0 0 367.365 2.954 40 30 FFEBRN C#CCOc1c(CC=C)cc(C=C(C(=O)OC)C(=O)OC)cc1OCC ZINC000409064691 513098322 /nfs/dbraw/zinc/09/83/22/513098322.db2.gz DOFDKAZSIRECGF-UHFFFAOYSA-N 0 0 358.390 2.555 40 30 FFEBRN O=[N+]([O-])c1cccnc1N=NCc1cc2c(cc1Br)OCO2 ZINC000409093799 513098335 /nfs/dbraw/zinc/09/83/35/513098335.db2.gz AAXYTFDXESDJOV-SOFYXZRVSA-N 0 0 365.143 2.927 40 30 FFEBRN C#CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1Br ZINC000409145797 513099056 /nfs/dbraw/zinc/09/90/56/513099056.db2.gz QYWRDPVAOCMCMY-JLHYYAGUSA-N 0 0 361.195 2.540 40 30 FFEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OC ZINC000409357879 513101924 /nfs/dbraw/zinc/10/19/24/513101924.db2.gz RXKVFFVBNWUAAC-UHFFFAOYSA-N 0 0 365.389 2.730 40 30 FFEBRN CC(C)(C)NC(=O)CSc1nnc(NN=Cc2ccc(Cl)cc2)[nH]1 ZINC000020467945 518737042 /nfs/dbraw/zinc/73/70/42/518737042.db2.gz VDSPQODNWGRXGA-CAOOACKPSA-N 0 0 366.878 2.911 40 30 FFEBRN CCOC(=O)C(N=Nc1ccccc1C(=O)OC)C(=O)c1ccccc1 ZINC000005672509 520395966 /nfs/dbraw/zinc/39/59/66/520395966.db2.gz YZOWHNGSTNNEEX-PGMHBOJBSA-N 0 0 354.362 2.687 40 30 FFEBRN CN(/N=C/c1ccc(O)c(/C=N\N(C)c2ccccn2)n1)c1ccccn1 ZINC000017189248 523769605 /nfs/dbraw/zinc/76/96/05/523769605.db2.gz AOMWJYYZXINVIA-HCRUVJSOSA-N 0 0 361.409 2.518 40 30 FFEBRN N#Cc1c2c(sc1NC(=O)CCSc1nnc(N)s1)CCC2 ZINC000078375542 526532082 /nfs/dbraw/zinc/53/20/82/526532082.db2.gz UAJASRFVFOMGBI-UHFFFAOYSA-N 0 0 351.482 2.663 40 30 FFEBRN C[C@H](NC(=O)N1CC[C@](F)(CO)C1)c1ccc(OCC2CC2)c(F)c1 ZINC000328704479 729794709 /nfs/dbraw/zinc/79/47/09/729794709.db2.gz OVENNIVMKOQXHB-KPZWWZAWSA-N 0 0 354.397 2.996 40 30 FFEBRN N#Cc1ccc(NC(=O)N2CC3(C2)CC(=O)N(Cc2ccccc2)O3)cc1 ZINC001549163100 1073672838 /nfs/dbraw/zinc/67/28/38/1073672838.db2.gz YWNMMUQIIYHMGU-UHFFFAOYSA-N 0 0 362.389 2.509 40 30 FFEBRN CNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N ZINC000036627828 205018929 /nfs/dbraw/zinc/01/89/29/205018929.db2.gz NMQWTNWELRLHAL-LBPRGKRZSA-N 0 0 360.439 2.676 40 30 FFEBRN C=C1C(=O)O[C@@H]2CC(=C)C3=CC(=O)[C@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 ZINC000072320073 205030667 /nfs/dbraw/zinc/03/06/67/205030667.db2.gz BITFKDUCQOBZDL-NHIBBBCRSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN N#Cc1cccc(N[C@H]2CO[C@]3(CCN(C(=O)c4ccsc4)C3)C2)n1 ZINC000096072690 205816971 /nfs/dbraw/zinc/81/69/71/205816971.db2.gz OKOUFMSWIWUTIO-CRAIPNDOSA-N 0 0 354.435 2.500 40 30 FFEBRN N=C(NN=Cc1cc(Cl)ccc1O)NN=Cc1cc(Cl)ccc1O ZINC000104392485 206000602 /nfs/dbraw/zinc/00/06/02/206000602.db2.gz IGWAWNDBEPRQQY-NORIJPHCSA-N 0 0 366.208 2.887 40 30 FFEBRN COc1ccc2nc(NC3=NCN([C@@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1 ZINC000019332620 206327112 /nfs/dbraw/zinc/32/71/12/206327112.db2.gz BRMXTQROGDLYIB-SCLBCKFNSA-N 0 0 368.485 2.923 40 30 FFEBRN CC1=C2[C@H]3OC(=O)[C@@H](CN4C[C@@H](C)O[C@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000020114040 206329620 /nfs/dbraw/zinc/32/96/20/206329620.db2.gz GDXMPYQBACNJOM-JTKHRPSLSA-N 0 0 359.466 2.509 40 30 FFEBRN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)C2(C#N)C#N)cc1 ZINC000218103775 206366893 /nfs/dbraw/zinc/36/68/93/206366893.db2.gz SAHCEUBHALDEOM-ROUUACIJSA-N 0 0 352.415 2.977 40 30 FFEBRN COC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218093072 206368022 /nfs/dbraw/zinc/36/80/22/206368022.db2.gz LHANWPREMRHUET-QYZOEREBSA-N 0 0 357.431 2.791 40 30 FFEBRN N#Cc1ccc(N2CC[C@H](C(=O)N3CCCc4ncccc43)C2)c(F)c1 ZINC000329254865 258133903 /nfs/dbraw/zinc/13/39/03/258133903.db2.gz CMVCLHWJSDEHNH-HNNXBMFYSA-N 0 0 350.397 2.898 40 30 FFEBRN COc1ccccc1CN/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000020762591 263382523 /nfs/dbraw/zinc/38/25/23/263382523.db2.gz IUNKBJLNWDLMET-KGENOOAVSA-N 0 0 370.409 2.564 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 ZINC000028206756 263390110 /nfs/dbraw/zinc/39/01/10/263390110.db2.gz ZEOMOFDXSXCRHC-AWEZNQCLSA-N 0 0 356.447 2.742 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(Br)c(OC)c(OCC)c1 ZINC000007008387 506525712 /nfs/dbraw/zinc/52/57/12/506525712.db2.gz RRDPUKSDJPODIA-LZYBPNLTSA-N 0 0 360.277 2.674 40 30 FFEBRN Cc1nnc2n1-c1sc(C#CCO)cc1C(c1ccccc1Cl)=NC2 ZINC000013821393 506958291 /nfs/dbraw/zinc/95/82/91/506958291.db2.gz SAICKZLDVXOFFG-UHFFFAOYSA-N 0 0 368.849 2.985 40 30 in-vitro FFEBRN COC(N)=NS(=O)(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1 ZINC000013808126 506958683 /nfs/dbraw/zinc/95/86/83/506958683.db2.gz AXGGNIBMTMOUTC-VHEBQXMUSA-N 0 0 361.427 2.818 40 30 FFEBRN O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCS ZINC000020674495 507232466 /nfs/dbraw/zinc/23/24/66/507232466.db2.gz RCWPCXNMDIZCPB-UHFFFAOYSA-N 0 0 357.826 2.689 40 30 FFEBRN CCCCOc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1OCC ZINC000097942943 508231154 /nfs/dbraw/zinc/23/11/54/508231154.db2.gz JCRYMIJVTGRPJM-YRNVUSSQSA-N 0 0 361.394 2.885 40 30 FFEBRN C[C@@H]1[C@@]2(C#N)C(=N)O[C@]1(C)O[C@H](c1ccc([N+](=O)[O-])cc1)C2(C#N)C#N ZINC000102716151 508282991 /nfs/dbraw/zinc/28/29/91/508282991.db2.gz BCTAXDDPLMJABR-VSCHMZEVSA-N 0 0 351.322 2.569 40 30 FFEBRN COc1ccc(N2CCO[C@@H]2c2cn(Cc3cccc(C#N)c3)nn2)cc1 ZINC000216767146 509264870 /nfs/dbraw/zinc/26/48/70/509264870.db2.gz HUMFAPRFJSPBGU-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN CS(=O)(=O)[C@H]1CCCN(C(=O)NCCOC2CCCCCC2)CC1 ZINC000328720720 511920560 /nfs/dbraw/zinc/92/05/60/511920560.db2.gz QSPKQZJEIKEIDM-INIZCTEOSA-N 0 0 360.520 2.539 40 30 FFEBRN C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)ccc1OCC(=O)OCC ZINC000408846177 513094680 /nfs/dbraw/zinc/09/46/80/513094680.db2.gz IRLSFTFSRDHFMI-NIPZQEADSA-N 0 0 374.462 2.889 40 30 FFEBRN COc1cc(C=NN2C(=S)N=NC2C)cc(Br)c1OC ZINC000408848508 513094994 /nfs/dbraw/zinc/09/49/94/513094994.db2.gz QVPQMEHBKNAZDI-MKMNVTDBSA-N 0 0 357.233 2.537 40 30 FFEBRN C=CCOc1c(Cl)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OC ZINC000409043012 513097497 /nfs/dbraw/zinc/09/74/97/513097497.db2.gz YVWWHQICSASIOP-WQLSENKSSA-N 0 0 352.843 2.943 40 30 FFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccn1 ZINC000409308481 513100530 /nfs/dbraw/zinc/10/05/30/513100530.db2.gz XLZBGXWQNRWCTO-UHFFFAOYSA-N 0 0 357.211 2.999 40 30 FFEBRN COc1cc(N2CCOCC2)ccc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1 ZINC000409249805 513101129 /nfs/dbraw/zinc/10/11/29/513101129.db2.gz LOVUHRSGDJWXOV-CPNJWEJPSA-N 0 0 356.382 2.886 40 30 FFEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1cccnc1 ZINC000409349532 513101661 /nfs/dbraw/zinc/10/16/61/513101661.db2.gz UEXVNVIIZIABAL-UHFFFAOYSA-N 0 0 359.389 2.787 40 30 FFEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccncc1 ZINC000409349487 513101803 /nfs/dbraw/zinc/10/18/03/513101803.db2.gz PQJZSXOMVWTBDW-OCKHKDLRSA-N 0 0 373.459 2.863 40 30 FFEBRN Cc1cc(C)n(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(=O)c1C#N ZINC000409412553 513102278 /nfs/dbraw/zinc/10/22/78/513102278.db2.gz XIZQTPZREBMUFR-UHFFFAOYSA-N 0 0 366.446 2.788 40 30 FFEBRN N#Cc1ccc(Nc2cnc([C@H]3CCCN3Cc3ccncc3)cn2)cn1 ZINC000585293600 518557181 /nfs/dbraw/zinc/55/71/81/518557181.db2.gz JMBHKFHMIRLDFE-LJQANCHMSA-N 0 0 357.421 2.641 40 30 FFEBRN COc1ccc(OC)c(/C=N/OCC(=O)NCCSc2ccccc2)c1 ZINC000021585623 524803628 /nfs/dbraw/zinc/80/36/28/524803628.db2.gz MSTTTZSTZIEYLG-FYJGNVAPSA-N 0 0 374.462 2.963 40 30 FFEBRN Oc1ccccc1/C=N/CCOCCOCC/N=C/c1ccccc1O ZINC000102997202 526369557 /nfs/dbraw/zinc/36/95/57/526369557.db2.gz DVPLVNRQOUXQGN-YHARCJFQSA-N 0 0 356.422 2.669 40 30 FFEBRN CC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1C(=O)CC(C)(C)CC1=O ZINC000005377752 204206077 /nfs/dbraw/zinc/20/60/77/204206077.db2.gz AWQHCJKCXNHUAG-UHFFFAOYSA-N 0 0 362.342 2.652 40 30 FFEBRN Nc1nnnn1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000005589434 204217037 /nfs/dbraw/zinc/21/70/37/204217037.db2.gz DLTVCDPNDYXWFM-AWQFTUOYSA-N 0 0 351.801 2.794 40 30 FFEBRN COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(O)[C@@H]2C[C@@H]2O[C@]2(C(C)C)[C@H]1O ZINC000005103194 204191709 /nfs/dbraw/zinc/19/17/09/204191709.db2.gz IQTQXFZDFSEPKD-PJVNQZCDSA-N 0 0 366.498 2.671 40 30 FFEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000032506225 204929685 /nfs/dbraw/zinc/92/96/85/204929685.db2.gz CKUCNCSPEPZPDZ-YTRIFDNDSA-N 0 0 366.508 2.724 40 30 FFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 ZINC000036638713 205019883 /nfs/dbraw/zinc/01/98/83/205019883.db2.gz DARCDLGFGWROTN-MQSIFZDRSA-N 0 0 366.508 2.643 40 30 FFEBRN N#Cc1cccc(C(=O)N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)c1 ZINC000096161355 205842094 /nfs/dbraw/zinc/84/20/94/205842094.db2.gz ANNABBNGLPOJBQ-LJQANCHMSA-N 0 0 359.429 2.694 40 30 FFEBRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118929660 206103849 /nfs/dbraw/zinc/10/38/49/206103849.db2.gz AIFBIDNFLLKTLI-YRYMSBJSSA-N 0 0 364.457 2.757 40 30 FFEBRN C=CCOc1cccc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)c1 ZINC000225771180 206119087 /nfs/dbraw/zinc/11/90/87/206119087.db2.gz SUECAXOTNDVUBY-GOSISDBHSA-N 0 0 374.462 2.823 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225737577 206120753 /nfs/dbraw/zinc/12/07/53/206120753.db2.gz PCLHPFRFNIXIQQ-UHFFFAOYSA-N 0 0 360.460 2.576 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032558 206366927 /nfs/dbraw/zinc/36/69/27/206366927.db2.gz CTHVNZYEIIDUDK-LNLFQRSKSA-N 0 0 355.415 2.699 40 30 FFEBRN C=CCn1nnc(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1 ZINC000010010798 263362967 /nfs/dbraw/zinc/36/29/67/263362967.db2.gz JQZMEALIDUFFMP-CSKARUKUSA-N 0 0 366.337 2.679 40 30 FFEBRN C#CC[N@H+]1CCC[C@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529977 263374230 /nfs/dbraw/zinc/37/42/30/263374230.db2.gz PZUQQNOZIBUKSV-GHTZIAJQSA-N 0 0 372.440 2.987 40 30 FFEBRN CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCC(=O)OC ZINC000020763152 263382425 /nfs/dbraw/zinc/38/24/25/263382425.db2.gz XFHKXCSZQRDAGB-CIAFOILYSA-N 0 0 372.421 2.769 40 30 FFEBRN N#CCSc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000032985530 506322132 /nfs/dbraw/zinc/32/21/32/506322132.db2.gz LQOKJWHTWVKDNP-UHFFFAOYSA-N 0 0 361.430 2.903 40 30 FFEBRN Cc1ccc(S(=O)(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000006064841 506466129 /nfs/dbraw/zinc/46/61/29/506466129.db2.gz QSRSUCAEQDRWIL-UHFFFAOYSA-N 0 0 361.806 2.803 40 30 FFEBRN C=CCOc1ccc(C(=O)N2CCC[C@@H](c3ccnc4ncnn43)C2)cc1 ZINC000072334882 507776915 /nfs/dbraw/zinc/77/69/15/507776915.db2.gz DZJCZUIABUAWCM-MRXNPFEDSA-N 0 0 363.421 2.709 40 30 FFEBRN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)C=O ZINC000077286610 508295819 /nfs/dbraw/zinc/29/58/19/508295819.db2.gz WTFBQEPBRAYYTL-IIEHVVJPSA-N 0 0 374.452 2.987 40 30 in-vitro FFEBRN Cc1ccc2c(c1)[C@H](NC(=O)NC[C@H]1CCCCS1(=O)=O)CCC2 ZINC000330228784 510942863 /nfs/dbraw/zinc/94/28/63/510942863.db2.gz VONQPBXKXMWEJC-NVXWUHKLSA-N 0 0 350.484 2.843 40 30 FFEBRN N#Cc1ccccc1OCC(=O)N1NC2=C(CCCC2)[C@@]1(O)C(F)(F)F ZINC000408562760 513086955 /nfs/dbraw/zinc/08/69/55/513086955.db2.gz BHHDULGEISYOSW-BLLLJJGKSA-N 0 0 367.327 2.576 40 30 FFEBRN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccccc1O ZINC000408599632 513088501 /nfs/dbraw/zinc/08/85/01/513088501.db2.gz IMALVUFFKRNTJE-UHFFFAOYSA-N 0 0 370.434 2.838 40 30 FFEBRN CC1(C)CC(=O)[C@@H]2[C@H](C1)O[C@H](N)[C@@H](C#N)[C@@H]2c1cnn(C2CCCC2)c1 ZINC000408717926 513092658 /nfs/dbraw/zinc/09/26/58/513092658.db2.gz SLOJVWAUJOWOGN-HZZCBIDNSA-N 0 0 356.470 2.910 40 30 FFEBRN C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1 ZINC000224008746 518936503 /nfs/dbraw/zinc/93/65/03/518936503.db2.gz RLDGFTVCSKNTSX-UHFFFAOYSA-N 0 0 360.435 2.720 40 30 FFEBRN C=CCOc1ccc(NC(=O)C2(C3(C(=O)N4CCOCC4)CC3)CC2)cc1 ZINC000225926942 519037370 /nfs/dbraw/zinc/03/73/70/519037370.db2.gz RAZONQXPSBGWHD-UHFFFAOYSA-N 0 0 370.449 2.609 40 30 FFEBRN CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nncn1C ZINC000005495233 519353025 /nfs/dbraw/zinc/35/30/25/519353025.db2.gz AHONGLYPFBCMCU-LFIBNONCSA-N 0 0 354.233 2.684 40 30 FFEBRN O=C(CC1S/C(=N/c2ccccc2)NC1=O)NCCc1ccccc1 ZINC000020522173 527184895 /nfs/dbraw/zinc/18/48/95/527184895.db2.gz SFZCAQRCYPTHLT-MRXNPFEDSA-N 0 0 353.447 2.655 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3COCC2CCCC2)c1 ZINC000306132382 203787401 /nfs/dbraw/zinc/78/74/01/203787401.db2.gz LGZVIFVGXJYZEO-LJQANCHMSA-N 0 0 354.450 2.996 40 30 FFEBRN N#Cc1c(N)c(C(=O)c2ccccc2)nn(-c2cccc(Cl)c2)c1=O ZINC000001087355 203982097 /nfs/dbraw/zinc/98/20/97/203982097.db2.gz XPVGMZBCFXTZFW-UHFFFAOYSA-N 0 0 350.765 2.571 40 30 FFEBRN N#CCCN1C(=O)[C@@]2(CCC#N)CCCC[C@@]2(O)N=C1c1ccccc1 ZINC000001611223 204014128 /nfs/dbraw/zinc/01/41/28/204014128.db2.gz QVFHXGFEIQBMLG-PMACEKPBSA-N 0 0 350.422 2.742 40 30 FFEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000004706349 204156519 /nfs/dbraw/zinc/15/65/19/204156519.db2.gz UAELTFMDOIYQJQ-MJWISQFFSA-N 0 0 374.452 2.941 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C ZINC000032506678 204929106 /nfs/dbraw/zinc/92/91/06/204929106.db2.gz YAIUEQOOISCNKR-DTBUPQAHSA-N 0 0 366.508 2.643 40 30 FFEBRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000055236764 205211608 /nfs/dbraw/zinc/21/16/08/205211608.db2.gz MQQOEURYPNQMQJ-MISYRCLQSA-N 0 0 372.384 2.667 40 30 FFEBRN O=C1NC2(CCCCC2)C(=O)N1/N=C/c1cc(Br)ccc1O ZINC000003527409 206162024 /nfs/dbraw/zinc/16/20/24/206162024.db2.gz NSFFQHYFLCNZSY-RQZCQDPDSA-N 0 0 366.215 2.743 40 30 FFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC=C)cc1)CC(=O)N2 ZINC000004944412 206185229 /nfs/dbraw/zinc/18/52/29/206185229.db2.gz KPAFATLLTISDLW-AWEZNQCLSA-N 0 0 367.430 2.534 40 30 FFEBRN Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)C2(C#N)C#N)cc1 ZINC000218163998 206368713 /nfs/dbraw/zinc/36/87/13/206368713.db2.gz ARCRRCFZVYYDQH-ROUUACIJSA-N 0 0 366.398 2.697 40 30 FFEBRN CC(=O)c1cc(C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)n(C)c1 ZINC000332418989 258229984 /nfs/dbraw/zinc/22/99/84/258229984.db2.gz PEMGOYBMBDYINV-UHFFFAOYSA-N 0 0 370.840 2.715 40 30 FFEBRN Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000070462103 132302710 /nfs/dbraw/zinc/30/27/10/132302710.db2.gz AHKUVYORQRCJBY-UHFFFAOYSA-N 0 0 350.378 2.737 40 30 FFEBRN COC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21 ZINC000004614802 132304133 /nfs/dbraw/zinc/30/41/33/132304133.db2.gz CMYFBPLBMJDGNL-JZJYNLBNSA-N 0 0 354.366 2.946 40 30 FFEBRN N#CCCCN1c2ccccc2[C@](O)(CC(=O)c2ccc(F)cc2)C1=O ZINC000002341875 263144854 /nfs/dbraw/zinc/14/48/54/263144854.db2.gz KTWIOMBAAGQQQG-HXUWFJFHSA-N 0 0 352.365 2.937 40 30 FFEBRN COc1c([N+](=O)[O-])cc(NC(=O)c2ccc(C#N)cc2F)cc1[N+](=O)[O-] ZINC000008560708 263356291 /nfs/dbraw/zinc/35/62/91/263356291.db2.gz XQMQHPVFEHSWLQ-UHFFFAOYSA-N 0 0 360.257 2.775 40 30 FFEBRN COC(=O)C1C(c2ccccc2)=Nc2ncnn2[C@@H]1c1ccc(C#N)cc1 ZINC000059227905 263417440 /nfs/dbraw/zinc/41/74/40/263417440.db2.gz FEONNOOSTAOANB-GOSISDBHSA-N 0 0 357.373 2.749 40 30 FFEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C ZINC000032639382 506273174 /nfs/dbraw/zinc/27/31/74/506273174.db2.gz AVKIGGRLQQATAR-UICBKRPASA-N 0 0 366.508 2.821 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C ZINC000033734551 506361383 /nfs/dbraw/zinc/36/13/83/506361383.db2.gz PYQFGJLGGFHFNC-RGVLZGJSSA-N 0 0 358.467 2.699 40 30 FFEBRN CC(C)OC(=O)COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1 ZINC000006327953 506477466 /nfs/dbraw/zinc/47/74/66/506477466.db2.gz IEDPNDGIPJRCLF-SRZZPIQSSA-N 0 0 366.373 2.647 40 30 FFEBRN CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1 ZINC000006956392 506521240 /nfs/dbraw/zinc/52/12/40/506521240.db2.gz HCBKLKWMGATWDX-UHFFFAOYSA-N 0 0 370.336 2.670 40 30 FFEBRN C=CCNC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccccc1 ZINC000010324833 506738048 /nfs/dbraw/zinc/73/80/48/506738048.db2.gz DHLKZAJMZQDVGU-AWEZNQCLSA-N 0 0 356.447 2.742 40 30 FFEBRN C=CCn1ncc(CN2CCc3nc4c(C)csc4c(=O)n3CC2)c1C ZINC000019240340 507161762 /nfs/dbraw/zinc/16/17/62/507161762.db2.gz HPCUNGVWTBHCML-UHFFFAOYSA-N 0 0 369.494 2.516 40 30 FFEBRN CC(C)NC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000028215654 507714133 /nfs/dbraw/zinc/71/41/33/507714133.db2.gz XCEQQQPUBYDWKL-UDWIEESQSA-N 0 0 370.478 2.911 40 30 FFEBRN C=CCN1c2ccc(NC(=O)c3ccc[nH]3)cc2C2(CCOCC2)C1=O ZINC000096080451 508205077 /nfs/dbraw/zinc/20/50/77/508205077.db2.gz IYAOAFRCPFMVEU-UHFFFAOYSA-N 0 0 351.406 2.848 40 30 FFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309448 508241166 /nfs/dbraw/zinc/24/11/66/508241166.db2.gz FXOPUXZFUCLJMD-NHYXNVPJSA-N 0 0 366.508 2.561 40 30 FFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309450 508241262 /nfs/dbraw/zinc/24/12/62/508241262.db2.gz FXOPUXZFUCLJMD-WPIBOPBSSA-N 0 0 366.508 2.561 40 30 FFEBRN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1N(C)S(C)(=O)=O ZINC000222451209 509318189 /nfs/dbraw/zinc/31/81/89/509318189.db2.gz YKPUTRRBLBOTFA-UHFFFAOYSA-N 0 0 357.435 2.709 40 30 FFEBRN N#Cc1ccc(F)c(CS(=O)(=O)N2CCO[C@@H](c3cccs3)C2)c1 ZINC000164527044 509512056 /nfs/dbraw/zinc/51/20/56/509512056.db2.gz NHDRHAZHHIBSIT-OAHLLOKOSA-N 0 0 366.439 2.662 40 30 FFEBRN CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1 ZINC000254715378 509909334 /nfs/dbraw/zinc/90/93/34/509909334.db2.gz GGTKAVCWPMZXHT-SKCGTWTRSA-N 0 0 367.430 2.785 40 30 FFEBRN Cc1ccc2c(c1)[C@H](NC(=O)NC[C@@H]1CCCCS1(=O)=O)CCC2 ZINC000330228781 510942751 /nfs/dbraw/zinc/94/27/51/510942751.db2.gz VONQPBXKXMWEJC-DOTOQJQBSA-N 0 0 350.484 2.843 40 30 FFEBRN O=C(Cn1cc(/C=N\c2cccc(O)c2)c2ccccc21)N1CCOCC1 ZINC000408960812 513095353 /nfs/dbraw/zinc/09/53/53/513095353.db2.gz JCVHLKSXTDHFTK-XKZIYDEJSA-N 0 0 363.417 2.956 40 30 FFEBRN C=CCN1C(=O)N/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O ZINC000409140403 513098963 /nfs/dbraw/zinc/09/89/63/513098963.db2.gz RQLAKHVHCIGLJA-XFFZJAGNSA-N 0 0 367.199 2.545 40 30 FFEBRN COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC#N ZINC000409207732 513100036 /nfs/dbraw/zinc/10/00/36/513100036.db2.gz YMCAEZILYSSPKG-WJDWOHSUSA-N 0 0 363.373 2.690 40 30 FFEBRN COc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409220477 513100156 /nfs/dbraw/zinc/10/01/56/513100156.db2.gz AHRJSOQTVNAHIY-STZFKDTASA-N 0 0 354.406 2.683 40 30 FFEBRN C=CCNC(=S)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000409203323 513100392 /nfs/dbraw/zinc/10/03/92/513100392.db2.gz VNXCHZOCJSLPET-GRSHGNNSSA-N 0 0 357.395 2.766 40 30 FFEBRN NC(=O)COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1 ZINC000409223523 513101057 /nfs/dbraw/zinc/10/10/57/513101057.db2.gz FTWKETUEALZBTH-UHFFFAOYSA-N 0 0 367.401 2.679 40 30 FFEBRN CC(=O)C1C=CC(=NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)C=C1 ZINC000409415257 513103605 /nfs/dbraw/zinc/10/36/05/513103605.db2.gz ITPYZCGTILZVOE-UHFFFAOYSA-N 0 0 374.462 2.995 40 30 FFEBRN C=CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1(F)CC1)C2 ZINC000585107553 518542892 /nfs/dbraw/zinc/54/28/92/518542892.db2.gz ZNYITTGIJFCGJW-FQEVSTJZSA-N 0 0 352.413 2.808 40 30 FFEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)COCC)C2 ZINC000585107529 518543015 /nfs/dbraw/zinc/54/30/15/518543015.db2.gz ZDKUJLQDYZMMPM-NRFANRHFSA-N 0 0 366.465 2.733 40 30 FFEBRN CCOC(=O)COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1 ZINC000020195736 520800000 /nfs/dbraw/zinc/80/00/00/520800000.db2.gz BAKONNWZLXTZNT-CIAFOILYSA-N 0 0 372.421 2.769 40 30 FFEBRN CN(CN(C)/N=C\c1ccc([N+](=O)[O-])cc1)/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000018062225 523008792 /nfs/dbraw/zinc/00/87/92/523008792.db2.gz BUDVXIAFIOUQOL-VHVWWYSBSA-N 0 0 370.369 2.692 40 30 FFEBRN CC1=C(NNC2C(=O)c3ccccc3C2=O)C(=O)[C@@H](c2ccccc2)[C@@H]1C ZINC001554504430 1075624335 /nfs/dbraw/zinc/62/43/35/1075624335.db2.gz LFPFWATWFZAGFU-SJKOYZFVSA-N 0 0 360.413 2.805 40 30 FFEBRN C=CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(COC)nn2c1C ZINC000040372734 203780086 /nfs/dbraw/zinc/78/00/86/203780086.db2.gz DVEMEPCAINQHJW-UHFFFAOYSA-N 0 0 368.393 2.598 40 30 FFEBRN CC[C@H](C#N)N(Cc1cccc(CN(C(C)=O)[C@H](C#N)CC)c1)C(C)=O ZINC000001647936 204015909 /nfs/dbraw/zinc/01/59/09/204015909.db2.gz UOONXSFQZJSYHA-BGYRXZFFSA-N 0 0 354.454 2.988 40 30 FFEBRN CC(=O)Nc1ccc(C2=N/C(=C/c3ccccc3OCC#N)C(=O)O2)cc1 ZINC000004718884 204157997 /nfs/dbraw/zinc/15/79/97/204157997.db2.gz DVASDCUXVOOYQI-SFQUDFHCSA-N 0 0 361.357 2.892 40 30 FFEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc1 ZINC000004383849 204136705 /nfs/dbraw/zinc/13/67/05/204136705.db2.gz DJLZRCFSOKPLHW-LFIBNONCSA-N 0 0 369.446 2.997 40 30 FFEBRN C[C@@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000004538154 204145947 /nfs/dbraw/zinc/14/59/47/204145947.db2.gz SRYVDBSYPNMBBH-SJHSGFPMSA-N 0 0 352.462 2.961 40 30 FFEBRN Cc1cc(C)n(-c2nncn2/N=C/c2ccc(C(C)C)c([N+](=O)[O-])c2)n1 ZINC000006189292 204240812 /nfs/dbraw/zinc/24/08/12/204240812.db2.gz JDOWSRVJYOOIOM-DJKKODMXSA-N 0 0 353.386 2.994 40 30 FFEBRN C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1F ZINC000007942583 204312103 /nfs/dbraw/zinc/31/21/03/204312103.db2.gz PPGWDRHVHVZJRY-GZTJUZNOSA-N 0 0 351.359 2.745 40 30 FFEBRN O=[N+]([O-])c1cccc(/C=N\N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000017024591 204647058 /nfs/dbraw/zinc/64/70/58/204647058.db2.gz IFTWQJAYGSICME-KMTKGMGQSA-N 0 0 359.407 2.622 40 30 FFEBRN N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000046739287 205138396 /nfs/dbraw/zinc/13/83/96/205138396.db2.gz UESCQWNMSNEJQI-INIZCTEOSA-N 0 0 369.446 2.598 40 30 FFEBRN Cc1ccc(CN2C[C@H]3CN(Cc4ccc(C#N)cc4)CCN3C2=O)cc1 ZINC000085436236 205170965 /nfs/dbraw/zinc/17/09/65/205170965.db2.gz ZVYZQDIIYKNJGQ-OAQYLSRUSA-N 0 0 360.461 2.989 40 30 biogenic,in-vitro FFEBRN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305528 205955356 /nfs/dbraw/zinc/95/53/56/205955356.db2.gz YBLXOLFPFRBRAR-QJGXAYKQSA-N 0 0 366.508 2.643 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2C2CCCC2)c2ccc(C)cc2)CC1 ZINC000020121773 206330832 /nfs/dbraw/zinc/33/08/32/206330832.db2.gz SYLAGHTUQNNBEX-FQEVSTJZSA-N 0 0 366.513 2.990 40 30 FFEBRN CCCCn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000225871254 132286914 /nfs/dbraw/zinc/28/69/14/132286914.db2.gz FQTDFZCXFBYRKT-UHFFFAOYSA-N 0 0 367.453 2.797 40 30 FFEBRN O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1/N=C/c1ccco1 ZINC000001611023 132382253 /nfs/dbraw/zinc/38/22/53/132382253.db2.gz CGXZGZBUMNKOBT-DNTJNYDQSA-N 0 0 351.284 2.508 40 30 FFEBRN NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 ZINC000409222095 263543329 /nfs/dbraw/zinc/54/33/29/263543329.db2.gz AWSYRDYDLQGWFO-UHFFFAOYSA-N 0 0 367.401 2.679 40 30 FFEBRN COc1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c1 ZINC000409239697 263545724 /nfs/dbraw/zinc/54/57/24/263545724.db2.gz IMQMNNAZQODSMO-KGENOOAVSA-N 0 0 354.406 2.683 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000032634155 506273688 /nfs/dbraw/zinc/27/36/88/506273688.db2.gz VQSFUMFYYBDXIG-QJGXAYKQSA-N 0 0 370.471 2.617 40 30 FFEBRN O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1cccc2ccccc21 ZINC000035685927 506390595 /nfs/dbraw/zinc/39/05/95/506390595.db2.gz SENGYXCIOMPOAX-UHFFFAOYSA-N 0 0 353.355 2.756 40 30 FFEBRN C=CCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O ZINC000004908730 506404522 /nfs/dbraw/zinc/40/45/22/506404522.db2.gz LUAULMSEBPVYAT-JOQOYGCGSA-N 0 0 362.813 2.553 40 30 FFEBRN CNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000008091920 506620624 /nfs/dbraw/zinc/62/06/24/506620624.db2.gz GLQKHOJBDUMKSH-VXLYETTFSA-N 0 0 374.422 2.610 40 30 FFEBRN CN1c2ccccc2/C(=N\n2cnc3sc4c(c3c2=O)CCCC4)C1=O ZINC000008091859 506620660 /nfs/dbraw/zinc/62/06/60/506620660.db2.gz ARFCXAGVAMPNRO-LTGZKZEYSA-N 0 0 364.430 2.566 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2C(C)(C)CC)c2ccc(F)cc2)CC1 ZINC000020140017 507213097 /nfs/dbraw/zinc/21/30/97/507213097.db2.gz GDFKYLDYPZTFAV-GOSISDBHSA-N 0 0 372.492 2.850 40 30 FFEBRN N#Cc1cccc(N2CCOC[C@@]3(CCCN(c4nncs4)C3)C2)c1 ZINC000096076762 508205537 /nfs/dbraw/zinc/20/55/37/508205537.db2.gz HZDAQCGNHIEGSB-SFHVURJKSA-N 0 0 355.467 2.533 40 30 FFEBRN C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)c1cccc(C)c1)C2 ZINC000096229968 508212003 /nfs/dbraw/zinc/21/20/03/508212003.db2.gz ANEWTRGLWNLWQP-LJQANCHMSA-N 0 0 362.495 2.717 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299357 508241171 /nfs/dbraw/zinc/24/11/71/508241171.db2.gz KQTIDLDDQCRDPU-LTUGMUNRSA-N 0 0 372.899 2.597 40 30 FFEBRN Cc1csc(CN2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n1 ZINC000247936971 509195009 /nfs/dbraw/zinc/19/50/09/509195009.db2.gz FEKMTNMVKNRQQO-ULQDDVLXSA-N 0 0 370.478 2.634 40 30 FFEBRN O=C[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218187131 509274892 /nfs/dbraw/zinc/27/48/92/509274892.db2.gz XFKTYRPAPSMLMI-COXVUDFISA-N 0 0 364.806 2.824 40 30 FFEBRN CCOC(=O)Oc1ccc(C=NN2C(=S)N=NC2CC)cc1OC ZINC000408867949 513094895 /nfs/dbraw/zinc/09/48/95/513094895.db2.gz MWDBXLLCCRHOKQ-CXUHLZMHSA-N 0 0 350.400 2.555 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)c(C)c2)C(=O)NC1=S ZINC000408965363 513095437 /nfs/dbraw/zinc/09/54/37/513095437.db2.gz KRABFULBAKAGFX-SFQUDFHCSA-N 0 0 365.458 2.907 40 30 FFEBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O ZINC000409019970 513097656 /nfs/dbraw/zinc/09/76/56/513097656.db2.gz LDMOWCHBBXCKGD-IWQAVIMZSA-N 0 0 360.391 2.577 40 30 FFEBRN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC#N)cc2)C1=O ZINC000409019972 513097827 /nfs/dbraw/zinc/09/78/27/513097827.db2.gz LDMOWCHBBXCKGD-ZTMOJVSCSA-N 0 0 360.391 2.577 40 30 FFEBRN C=CCNC(=O)CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1 ZINC000409193445 513100075 /nfs/dbraw/zinc/10/00/75/513100075.db2.gz CVFNQIGYJAJBMB-UHFFFAOYSA-N 0 0 350.484 2.532 40 30 FFEBRN C=CCN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000224471507 518778831 /nfs/dbraw/zinc/77/88/31/518778831.db2.gz BTPLDDQVDPLNPT-UHFFFAOYSA-N 0 0 370.474 2.956 40 30 FFEBRN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(CC#N)cc3)ccc21 ZINC000224613199 521157364 /nfs/dbraw/zinc/15/73/64/521157364.db2.gz MUKGPIGMEIHYLP-UHFFFAOYSA-N 0 0 369.446 2.853 40 30 FFEBRN CN1c2ccccc2/C(=N/OC(=O)c2ccc(Br)cc2)C1=O ZINC000001212016 203993430 /nfs/dbraw/zinc/99/34/30/203993430.db2.gz FLAGZLFLRLUWGK-JXAWBTAJSA-N 0 0 359.179 2.987 40 30 FFEBRN Cn1c(=O)c(C(=O)/C=C\c2ccccc2)c(Cc2ccccc2)n(C)c1=O ZINC000005707079 204222169 /nfs/dbraw/zinc/22/21/69/204222169.db2.gz MTVARCZPJJPNRA-YPKPFQOOSA-N 0 0 360.413 2.571 40 30 FFEBRN NC(=S)NNC(=CC(O)(C(F)(F)F)C(F)(F)F)Cc1ccccc1 ZINC000008642296 204337225 /nfs/dbraw/zinc/33/72/25/204337225.db2.gz PCFADYHVEIBUEZ-ZVBGSRNCSA-N 0 0 373.322 2.664 40 30 FFEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CF ZINC000118929762 206104296 /nfs/dbraw/zinc/10/42/96/206104296.db2.gz MYHOAFKYKANCBW-CZFMHFDVSA-N 0 0 364.457 2.759 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118929662 206104355 /nfs/dbraw/zinc/10/43/55/206104355.db2.gz AIFBIDNFLLKTLI-OPYZCJMXSA-N 0 0 364.457 2.757 40 30 FFEBRN COc1ccc(OC)c([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c1 ZINC000004901552 206182990 /nfs/dbraw/zinc/18/29/90/206182990.db2.gz ZMQDINYFJAHYEV-QGZVFWFLSA-N 0 0 353.374 2.878 40 30 FFEBRN C=CCOc1ccc(/C=C2\C(=O)N(CC)C(C)=C2C(=O)OC)cc1OC ZINC000004894783 206183962 /nfs/dbraw/zinc/18/39/62/206183962.db2.gz OYXMPPUBEMXTMO-PTNGSMBKSA-N 0 0 357.406 2.953 40 30 FFEBRN C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000006678819 206204302 /nfs/dbraw/zinc/20/43/02/206204302.db2.gz JHTIURZMAFDTSM-BDJLRTHQSA-N 0 0 357.435 2.902 40 30 FFEBRN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)ccc1O ZINC000018189302 206323354 /nfs/dbraw/zinc/32/33/54/206323354.db2.gz BLQBLKPMLJFAEY-QGZVFWFLSA-N 0 0 364.357 2.503 40 30 FFEBRN N#Cc1cc2c(N)c(C(=O)NCc3cccc(Cl)c3)sc2nc1N ZINC000020000491 206328256 /nfs/dbraw/zinc/32/82/56/206328256.db2.gz SSGMCVHXYXNBEV-UHFFFAOYSA-N 0 0 357.826 2.916 40 30 FFEBRN C=CCNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 ZINC000019947298 206328640 /nfs/dbraw/zinc/32/86/40/206328640.db2.gz MTWDLMXYQIKAQU-UHFFFAOYSA-N 0 0 358.463 2.801 40 30 FFEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)C2(C#N)C#N)cc1 ZINC000218163924 206369190 /nfs/dbraw/zinc/36/91/90/206369190.db2.gz ARCRRCFZVYYDQH-ZWKOTPCHSA-N 0 0 366.398 2.697 40 30 FFEBRN CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000026725848 132306932 /nfs/dbraw/zinc/30/69/32/132306932.db2.gz OMRHWZUIKNMCJH-UHFFFAOYSA-N 0 0 364.405 2.991 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C)cc2)cc1OC ZINC000005409100 263340955 /nfs/dbraw/zinc/34/09/55/263340955.db2.gz IXCPCWAAFZMDSV-QGZVFWFLSA-N 0 0 353.374 2.878 40 30 FFEBRN Cc1c(C#N)c(NC(=O)c2ccccc2)sc1C(=O)N1CCOCC1 ZINC000000908711 506238025 /nfs/dbraw/zinc/23/80/25/506238025.db2.gz MCJNTEUANARDDJ-UHFFFAOYSA-N 0 0 355.419 2.653 40 30 FFEBRN C=CCOc1ccc(C(=O)N2CCC[C@H](c3[nH]nc4nccnc43)C2)cc1 ZINC000012365074 506854921 /nfs/dbraw/zinc/85/49/21/506854921.db2.gz KOSMLDQYYNDAMR-HNNXBMFYSA-N 0 0 363.421 2.938 40 30 FFEBRN C=CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN1C(C)=O ZINC000019696465 507190140 /nfs/dbraw/zinc/19/01/40/507190140.db2.gz ZLPSFSSITSBSRG-FQEVSTJZSA-N 0 0 353.422 2.567 40 30 FFEBRN Cc1ccc2c(C)nc(NC(=N)NCc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000059383122 507497656 /nfs/dbraw/zinc/49/76/56/507497656.db2.gz VAOXUHKHYVSWDI-UHFFFAOYSA-N 0 0 350.382 2.891 40 30 FFEBRN C=CCOc1c(Br)cc(/C=N/NC(=S)NCC)cc1OC ZINC000108044107 507876293 /nfs/dbraw/zinc/87/62/93/507876293.db2.gz CGJJXBMMESMKBN-RQZCQDPDSA-N 0 0 372.288 2.840 40 30 FFEBRN COc1cccc(N2CCO[C@H]2c2cn(Cc3cccc(C#N)c3)nn2)c1 ZINC000216765327 509263557 /nfs/dbraw/zinc/26/35/57/509263557.db2.gz UDRILOBGIDSRSA-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN O=C[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225641955 509382723 /nfs/dbraw/zinc/38/27/23/509382723.db2.gz XFKTYRPAPSMLMI-KBRIMQKVSA-N 0 0 364.806 2.824 40 30 FFEBRN COC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242574903 509846575 /nfs/dbraw/zinc/84/65/75/509846575.db2.gz NIVOSQLITCKFAG-IPMKNSEASA-N 0 0 371.414 2.511 40 30 FFEBRN CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N[C@@H]2CCCc3ccc(C)cc32)C1 ZINC000330205226 510936856 /nfs/dbraw/zinc/93/68/56/510936856.db2.gz CGTVMCRMTAUZTF-NXHRZFHOSA-N 0 0 369.469 2.877 40 30 FFEBRN COC(=O)COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000408913581 513095834 /nfs/dbraw/zinc/09/58/34/513095834.db2.gz VOFYTWHHPXERDQ-ZDLGFXPLSA-N 0 0 359.338 2.601 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](OCc2ccncc2)CCO3)c1 ZINC000575402494 518211933 /nfs/dbraw/zinc/21/19/33/518211933.db2.gz BLHCBMNVCMJAIH-IBGZPJMESA-N 0 0 363.417 2.544 40 30 FFEBRN Cn1ccnc1CN1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293798 518556508 /nfs/dbraw/zinc/55/65/08/518556508.db2.gz MGHONALPUWXZEG-OAHLLOKOSA-N 0 0 365.466 2.646 40 30 FFEBRN CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000226071724 520357993 /nfs/dbraw/zinc/35/79/93/520357993.db2.gz AAJAUXNULNQKLK-UHFFFAOYSA-N 0 0 371.462 2.710 40 30 FFEBRN CCOC(=O)[C@](C)(/C=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000017060720 521318146 /nfs/dbraw/zinc/31/81/46/521318146.db2.gz UPLAEZJRLOKVSO-HZQOKBKYSA-N 0 0 374.462 2.780 40 30 FFEBRN CCc1nnc(N=NCc2cccc(OC)c2OCc2ccccc2)n1N ZINC000005719466 522757716 /nfs/dbraw/zinc/75/77/16/522757716.db2.gz GYKAPLAECIDJEP-CIAFOILYSA-N 0 0 366.425 2.588 40 30 FFEBRN COc1ccc(CN/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1OC ZINC000020196668 524017739 /nfs/dbraw/zinc/01/77/39/524017739.db2.gz DOHBMMYWFXVKAI-LPYMAVHISA-N 0 0 373.428 2.803 40 30 FFEBRN O=C(ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)c1ccncc1 ZINC000103624730 571151336 /nfs/dbraw/zinc/15/13/36/571151336.db2.gz IHVRXORJYPFYAP-UHFFFAOYSA-N 0 0 363.285 2.511 40 30 FFEBRN COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000001097770 203981846 /nfs/dbraw/zinc/98/18/46/203981846.db2.gz MPMCQJAIXAANJV-QGZVFWFLSA-N 0 0 357.362 2.781 40 30 FFEBRN CC(=O)ON(C(C)=O)c1ccc(C(=O)O[C@]2(C)CC(C)(C)[N+]([O-])=N2)cc1 ZINC000001561187 204012157 /nfs/dbraw/zinc/01/21/57/204012157.db2.gz CMVYQLYAKXIMIB-QGZVFWFLSA-N 0 0 363.370 2.535 40 30 FFEBRN CC(=O)ON(C(C)=O)c1ccc(C(=O)O[C@@]2(C)CC(C)(C)[N+]([O-])=N2)cc1 ZINC000001561186 204012633 /nfs/dbraw/zinc/01/26/33/204012633.db2.gz CMVYQLYAKXIMIB-KRWDZBQOSA-N 0 0 363.370 2.535 40 30 FFEBRN O=S(=O)(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccccc1 ZINC000002115259 204026216 /nfs/dbraw/zinc/02/62/16/204026216.db2.gz KVJFNHOLOQAENI-KPSZGOFPSA-N 0 0 350.268 2.695 40 30 FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1 ZINC000006022541 204235254 /nfs/dbraw/zinc/23/52/54/204235254.db2.gz NDAOQCYYKPFXBH-YBFXNURJSA-N 0 0 370.434 2.752 40 30 FFEBRN CC(=NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1ccc[nH]1 ZINC000007014927 204287116 /nfs/dbraw/zinc/28/71/16/204287116.db2.gz PVCPDSGHBGIBBO-CIAFOILYSA-N 0 0 368.466 2.523 40 30 FFEBRN CCOC(=O)CCC(N=Nc1cc(Cl)ccc1[N+](=O)[O-])C(=O)OCC ZINC000016682787 204640435 /nfs/dbraw/zinc/64/04/35/204640435.db2.gz RXGDYLNJCQAGJI-GZTJUZNOSA-N 0 0 371.777 2.923 40 30 FFEBRN Cc1nn2c(nnc3c(=O)n(CCS)ccc32)c1-c1ccc(Cl)cc1 ZINC000040395964 205068878 /nfs/dbraw/zinc/06/88/78/205068878.db2.gz SJLVKOBXTDZCCX-UHFFFAOYSA-N 0 0 371.853 2.998 40 30 FFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313042 205957245 /nfs/dbraw/zinc/95/72/45/205957245.db2.gz NFLNFSLHTLPIAC-UICBKRPASA-N 0 0 366.508 2.561 40 30 FFEBRN COc1ccc(C=NNc2cn[nH]c(=O)c2Cl)cc1Br ZINC000004423432 206178786 /nfs/dbraw/zinc/17/87/86/206178786.db2.gz CMOXDAFNRZOFKV-PJQLUOCWSA-N 0 0 357.595 2.640 40 30 FFEBRN O=C1N/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccc([N+](=O)[O-])cc1 ZINC000005772368 206197883 /nfs/dbraw/zinc/19/78/83/206197883.db2.gz YUOFNYOLNISVKP-CLXYIWAZSA-N 0 0 354.391 2.759 40 30 FFEBRN C=CCN1CCN([C@@H](CC(C)C)c2nnnn2Cc2cccs2)CC1 ZINC000020141806 206329439 /nfs/dbraw/zinc/32/94/39/206329439.db2.gz WIKIOCZHMBYZBL-KRWDZBQOSA-N 0 0 360.531 2.674 40 30 FFEBRN O=C(CCCCC(=O)OC[C@H]1CC[C@@H]2O[C@@H]2C1)OC[C@@H]1CC[C@@H]2O[C@@H]2C1 ZINC000025723231 206336012 /nfs/dbraw/zinc/33/60/12/206336012.db2.gz DJUWPHRCMMMSCV-YPLQCARHSA-N 0 0 366.454 2.768 40 30 FFEBRN COC[C@@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218154108 206366733 /nfs/dbraw/zinc/36/67/33/206366733.db2.gz NIVOSQLITCKFAG-FHWLQOOXSA-N 0 0 371.414 2.511 40 30 FFEBRN COC[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218093241 206367251 /nfs/dbraw/zinc/36/72/51/206367251.db2.gz LHANWPREMRHUET-FHWLQOOXSA-N 0 0 357.431 2.791 40 30 FFEBRN C[C@H]1C[C@H]2[C@@H]3CC[C@@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000004721192 263336440 /nfs/dbraw/zinc/33/64/40/263336440.db2.gz DASNFNKDVQBNIO-PJHHCJLFSA-N 0 0 356.462 2.849 40 30 FFEBRN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000005408906 263341170 /nfs/dbraw/zinc/34/11/70/263341170.db2.gz LLSZTKOMAXZZBA-BZNIZROVSA-N 0 0 372.808 2.694 40 30 FFEBRN C=CCOc1ccccc1CN1CCc2c(=O)[nH]c(-c3ccccn3)nc2C1 ZINC000012120704 263369434 /nfs/dbraw/zinc/36/94/34/263369434.db2.gz XSTDRZIJCNPQIZ-UHFFFAOYSA-N 0 0 374.444 2.955 40 30 FFEBRN COCc1cc(C)[nH]c(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C#N ZINC000408721215 263490459 /nfs/dbraw/zinc/49/04/59/263490459.db2.gz FDNOKHYKFFYZRR-UHFFFAOYSA-N 0 0 358.314 2.664 40 30 FFEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(N)=O ZINC000409219138 263542899 /nfs/dbraw/zinc/54/28/99/263542899.db2.gz JHWUYTFQCATHFO-UFWORHAWSA-N 0 0 363.757 2.872 40 30 FFEBRN N#CCOc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409355982 263551013 /nfs/dbraw/zinc/55/10/13/263551013.db2.gz FVEGDDWPDQCVOI-UHFFFAOYSA-N 0 0 354.753 2.540 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000032634153 506273206 /nfs/dbraw/zinc/27/32/06/506273206.db2.gz VQSFUMFYYBDXIG-GGNAOWBESA-N 0 0 370.471 2.617 40 30 FFEBRN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)C2=NNc1ccc([N+](=O)[O-])cc1 ZINC000005005954 506414312 /nfs/dbraw/zinc/41/43/12/506414312.db2.gz RGPVOFDZVCBBTK-JXAWBTAJSA-N 0 0 355.310 2.604 40 30 FFEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCOC=C)CC1 ZINC000012116505 506817911 /nfs/dbraw/zinc/81/79/11/506817911.db2.gz PGZKSOKQSTTYHT-UHFFFAOYSA-N 0 0 354.454 2.715 40 30 FFEBRN C=CCOc1ccc(C(=O)N2CCC(C(=O)c3ccnn3C)CC2)cc1 ZINC000012156161 506825208 /nfs/dbraw/zinc/82/52/08/506825208.db2.gz OKEPIRZYFMYHRM-UHFFFAOYSA-N 0 0 353.422 2.720 40 30 FFEBRN CN1CCN(C(=O)c2ccc(-n3ccnc3)c(C#Cc3ccccc3)c2)CC1 ZINC000012221363 506838375 /nfs/dbraw/zinc/83/83/75/506838375.db2.gz NSVOQUFRRWEDDE-UHFFFAOYSA-N 0 0 370.456 2.660 40 30 FFEBRN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@@H](c1cccc([N+](=O)[O-])c1)O2 ZINC000102720549 508282842 /nfs/dbraw/zinc/28/28/42/508282842.db2.gz IAGWJPOMLYEFDO-XWGGXCHLSA-N 0 0 365.349 2.960 40 30 FFEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)COC ZINC000225642871 509383008 /nfs/dbraw/zinc/38/30/08/509383008.db2.gz HBYFUTQLFZHCFK-BFHYXJOUSA-N 0 0 358.257 2.506 40 30 FFEBRN C#CCOc1c(Cl)cc(/C=N/n2cnnc2SC)cc1OCC ZINC000408818645 513093575 /nfs/dbraw/zinc/09/35/75/513093575.db2.gz PYCFYQLFZKKWRD-GIJQJNRQSA-N 0 0 350.831 2.946 40 30 FFEBRN C=CCOc1cccc(/C=C2\C(=O)N(CCCOC)C(C)=C2C(=O)OC)c1 ZINC000408894899 513094985 /nfs/dbraw/zinc/09/49/85/513094985.db2.gz SCTUFOSBAYVCID-JXAWBTAJSA-N 0 0 371.433 2.961 40 30 FFEBRN C/N=C1/S/C(=C\c2cc(Br)c(OC)c(OC)c2)C(=O)N1C ZINC000408928421 513095953 /nfs/dbraw/zinc/09/59/53/513095953.db2.gz AZVVZDNHUBYZMV-VCJMRONBSA-N 0 0 371.256 2.998 40 30 FFEBRN CCOC(=O)COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1 ZINC000408978325 513096575 /nfs/dbraw/zinc/09/65/75/513096575.db2.gz IEOYOTIRGFDHKH-UHFFFAOYSA-N 0 0 351.406 2.854 40 30 FFEBRN C=CCOc1cccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OC)c1 ZINC000408975848 513097017 /nfs/dbraw/zinc/09/70/17/513097017.db2.gz OEUBGRJEUTVPCF-LGMDPLHJSA-N 0 0 357.406 2.570 40 30 FFEBRN CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC ZINC000409148448 513099468 /nfs/dbraw/zinc/09/94/68/513099468.db2.gz YSUGCPAKKJKYSG-MRXNPFEDSA-N 0 0 373.405 2.558 40 30 FFEBRN COc1cc(N2CCOCC2)ccc1/C=N\NC(=S)Nc1ccccc1 ZINC000409236164 513101083 /nfs/dbraw/zinc/10/10/83/513101083.db2.gz RONJFEFVTOEGET-ZHZULCJRSA-N 0 0 370.478 2.852 40 30 FFEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O ZINC000409365457 513101737 /nfs/dbraw/zinc/10/17/37/513101737.db2.gz ZRSIEQJCOHJJOS-UHFFFAOYSA-N 0 0 365.389 2.817 40 30 FFEBRN Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000409412417 513102486 /nfs/dbraw/zinc/10/24/86/513102486.db2.gz WKEUASSKUSKAFY-OAHLLOKOSA-N 0 0 371.462 2.854 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](Oc2cccnc2)CS3)c1 ZINC000575402364 518211644 /nfs/dbraw/zinc/21/16/44/518211644.db2.gz BODQOHBDWJONQA-KRWDZBQOSA-N 0 0 351.431 2.732 40 30 FFEBRN CC(C)CCC(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1 ZINC000575406681 518212529 /nfs/dbraw/zinc/21/25/29/518212529.db2.gz QKKYJFFEIXRDNC-BZSNNMDCSA-N 0 0 357.454 2.632 40 30 FFEBRN C=CC/N=C1/S/C(=C\C(=O)Nc2ccc(OC)cc2)C(=O)N1CC=C ZINC000020249114 518684524 /nfs/dbraw/zinc/68/45/24/518684524.db2.gz DOTQBTFCRLLBBJ-PYJMFKHCSA-N 0 0 357.435 2.821 40 30 FFEBRN C=CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224834469 518810553 /nfs/dbraw/zinc/81/05/53/518810553.db2.gz RAGCNLZDLRCHKA-UHFFFAOYSA-N 0 0 370.430 2.905 40 30 FFEBRN N#Cc1ccccc1Cn1nc2n(c1=O)C(=O)N(c1ccc(Cl)cc1)C2 ZINC001547201028 1071931382 /nfs/dbraw/zinc/93/13/82/1071931382.db2.gz JGDOTXHBBSJAPJ-UHFFFAOYSA-N 0 0 365.780 2.606 40 30 FFEBRN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cccc(Br)c1)C31CC1 ZINC000004474992 204139967 /nfs/dbraw/zinc/13/99/67/204139967.db2.gz DFIHFGBEVIWCDN-BHPARCMQSA-N 0 0 371.234 2.980 40 30 FFEBRN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000005408878 204207188 /nfs/dbraw/zinc/20/71/88/204207188.db2.gz LLSZTKOMAXZZBA-ZBEGNZNMSA-N 0 0 372.808 2.694 40 30 FFEBRN C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(-c2cccnc2)ccc(C#N)c1=O ZINC000004931822 204176477 /nfs/dbraw/zinc/17/64/77/204176477.db2.gz WIYKIEWZVPWTRM-OAHLLOKOSA-N 0 0 370.412 2.760 40 30 FFEBRN CCOc1ccc2nc(NCCNC(=O)c3cccnc3)c(C#N)cc2c1 ZINC000035311792 204238150 /nfs/dbraw/zinc/23/81/50/204238150.db2.gz KOOAXVXVXNTPRW-UHFFFAOYSA-N 0 0 361.405 2.742 40 30 FFEBRN N=C(NN=Cc1cc(Cl)ccc1O)NN=Cc1cc(Cl)ccc1O ZINC000104392481 206001207 /nfs/dbraw/zinc/00/12/07/206001207.db2.gz IGWAWNDBEPRQQY-DWVBSFERSA-N 0 0 366.208 2.887 40 30 FFEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000223726059 206081927 /nfs/dbraw/zinc/08/19/27/206081927.db2.gz FHWAUOFWLDKMBN-UHFFFAOYSA-N 0 0 362.407 2.980 40 30 FFEBRN N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccccc3)no2)c1 ZINC000015674612 206315443 /nfs/dbraw/zinc/31/54/43/206315443.db2.gz BRQXAJPSXZAMEG-MOPGFXCFSA-N 0 0 360.417 2.840 40 30 biogenic,in-vitro FFEBRN CCOc1cc([C@@H]2NC(=O)C(O)=C2C(=O)c2cccc(OC)c2)ccc1O ZINC000005408525 263341087 /nfs/dbraw/zinc/34/10/87/263341087.db2.gz FWCCBCGVOBNFEK-KRWDZBQOSA-N 0 0 369.373 2.665 40 30 FFEBRN COC(=O)c1cccc(NC(=S)N/N=C/c2ccc(OC)c(OC)c2)c1 ZINC000001085209 506247977 /nfs/dbraw/zinc/24/79/77/506247977.db2.gz RTKKJLVLUCDSFS-YBFXNURJSA-N 0 0 373.434 2.811 40 30 FFEBRN CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 ZINC000033651498 506361566 /nfs/dbraw/zinc/36/15/66/506361566.db2.gz FXFDMCATKJNPSS-SRZZPIQSSA-N 0 0 374.441 2.661 40 30 FFEBRN N#CCC(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 ZINC000053944053 506464453 /nfs/dbraw/zinc/46/44/53/506464453.db2.gz NFFRFRPQXFBEKH-UHFFFAOYSA-N 0 0 354.435 2.804 40 30 FFEBRN Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccco3)S2)cc1C ZINC000013136461 506930193 /nfs/dbraw/zinc/93/01/93/506930193.db2.gz SMESDSSDEALFHS-SMLKNPDNSA-N 0 0 370.434 2.847 40 30 FFEBRN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)C2C#N)cc1 ZINC000014163243 506973015 /nfs/dbraw/zinc/97/30/15/506973015.db2.gz KDLLVZOUPLAZGN-HOTGVXAUSA-N 0 0 360.373 2.810 40 30 FFEBRN N#Cc1ccccc1CO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000015553164 507047639 /nfs/dbraw/zinc/04/76/39/507047639.db2.gz OEVGBGLNTNRRTQ-FYJGNVAPSA-N 0 0 366.377 2.854 40 30 FFEBRN COc1cc(/C=N\N=C2/C(=O)Nc3ccc(Br)cc32)ccc1O ZINC000016196033 507076952 /nfs/dbraw/zinc/07/69/52/507076952.db2.gz QZTFUCVKAFQMLQ-LSCVHKIXSA-N 0 0 374.194 2.939 40 30 FFEBRN Cc1ccc([C@H]2c3c(nc(N)[nH]c3=O)NC3=C2C(=O)CC(C)(C)C3)s1 ZINC000017073634 507114735 /nfs/dbraw/zinc/11/47/35/507114735.db2.gz NKXQLIYESIFDJA-CYBMUJFWSA-N 0 0 356.451 2.923 40 30 FFEBRN Cc1sc(NC(=O)CN2CCNC(=O)C2)nc1-c1cccc(Cl)c1 ZINC000019660354 507187750 /nfs/dbraw/zinc/18/77/50/507187750.db2.gz XCCXWYCCNFJTQO-UHFFFAOYSA-N 0 0 364.858 2.792 40 30 FFEBRN Cc1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1N1CCCC1=O ZINC000020453050 507223179 /nfs/dbraw/zinc/22/31/79/507223179.db2.gz POJHEULDZIMSRL-UHFFFAOYSA-N 0 0 369.446 2.989 40 30 FFEBRN Cc1ccc(S(=O)(=O)N=C([O-])N(C)c2cc(N3CCCC3)cc[nH+]2)cc1 ZINC000031671528 507821037 /nfs/dbraw/zinc/82/10/37/507821037.db2.gz MITOWNDDIFTIEB-UHFFFAOYSA-N 0 0 374.466 2.729 40 30 FFEBRN N#Cc1ccc2[nH]c(CO[C@H]3CN(Cc4cccnc4)C[C@H]3F)nc2c1 ZINC000096112287 508206994 /nfs/dbraw/zinc/20/69/94/508206994.db2.gz WXGKALMJAMODGC-QAPCUYQASA-N 0 0 351.385 2.569 40 30 biogenic,in-vitro FFEBRN CN(C)c1nc(N2CCCC2)nc2c1CN(Cc1cccc(C#N)c1)CC2 ZINC000096253970 508213162 /nfs/dbraw/zinc/21/31/62/508213162.db2.gz WVYSCXCUKVNKLS-UHFFFAOYSA-N 0 0 362.481 2.573 40 30 FFEBRN Cc1cc(C)cc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309449 508241081 /nfs/dbraw/zinc/24/10/81/508241081.db2.gz FXOPUXZFUCLJMD-UICBKRPASA-N 0 0 366.508 2.561 40 30 FFEBRN C[C@H]1CCCC[C@@H]1NC(=O)CN1C(=O)CS/C1=C/C(=O)C(C)(C)C ZINC000103052776 508294488 /nfs/dbraw/zinc/29/44/88/508294488.db2.gz JCIRXHGMDKZXCS-OAMQDSFOSA-N 0 0 352.500 2.713 40 30 FFEBRN C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1O ZINC000105793530 508384590 /nfs/dbraw/zinc/38/45/90/508384590.db2.gz VCHQEVFXPDISHW-BOPFTXTBSA-N 0 0 364.426 2.900 40 30 FFEBRN C=CCN(C(=O)OCC)n1c(C)nc2ccc(NC(=O)OCC)cc2c1=O ZINC000255187344 509919697 /nfs/dbraw/zinc/91/96/97/509919697.db2.gz CWHZZXFOCJZOFR-UHFFFAOYSA-N 0 0 374.397 2.554 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@H]3CCOc2ccccn2)c1 ZINC000306140520 511762859 /nfs/dbraw/zinc/76/28/59/511762859.db2.gz UVZYZZXRMVYDIA-GOSISDBHSA-N 0 0 363.417 2.653 40 30 FFEBRN CC(C)[C@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(C2CC2)n1 ZINC000329043756 511973583 /nfs/dbraw/zinc/97/35/83/511973583.db2.gz SUTKSGVYOMQBSF-KRWDZBQOSA-N 0 0 355.417 2.959 40 30 FFEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Cl)c1 ZINC000409146846 513099473 /nfs/dbraw/zinc/09/94/73/513099473.db2.gz LMIMHLANXJGKCR-CQSZACIVSA-N 0 0 363.797 2.813 40 30 FFEBRN CCOC(=O)COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OC ZINC000409216713 513099811 /nfs/dbraw/zinc/09/98/11/513099811.db2.gz KMKLQMMYFHCMRJ-ODLFYWEKSA-N 0 0 373.365 2.991 40 30 FFEBRN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OCC ZINC000409246912 513100790 /nfs/dbraw/zinc/10/07/90/513100790.db2.gz KXPUOWWSMQBHEO-FOWTUZBSSA-N 0 0 354.406 2.738 40 30 FFEBRN CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000409363963 513101673 /nfs/dbraw/zinc/10/16/73/513101673.db2.gz KJMNEHZDLKMIDV-DHDCSXOGSA-N 0 0 374.418 2.824 40 30 FFEBRN Cc1cncc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c1 ZINC000585294387 518557114 /nfs/dbraw/zinc/55/71/14/518557114.db2.gz QNARDFILQCDXEG-HXUWFJFHSA-N 0 0 371.448 2.949 40 30 FFEBRN C=CCNC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O ZINC000020063383 534855660 /nfs/dbraw/zinc/85/56/60/534855660.db2.gz YGMLQISENOTECV-UHFFFAOYSA-N 0 0 354.431 2.528 40 30 FFEBRN Cc1ocnc1CNC(=O)N1CCN(c2nc3cc(C)ccc3o2)CC1 ZINC000329111994 570567383 /nfs/dbraw/zinc/56/73/83/570567383.db2.gz KJIKAXRTDWWXPS-UHFFFAOYSA-N 0 0 355.398 2.669 40 30 FFEBRN COc1ccc(C(=O)/C=C\N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC001547138064 1071921632 /nfs/dbraw/zinc/92/16/32/1071921632.db2.gz ARSZJSLBICRBET-HXNUIPBLSA-N 0 0 350.418 2.673 40 30 FFEBRN Cc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C(Br)=C2)cc1 ZINC000000947547 219345721 /nfs/dbraw/zinc/34/57/21/219345721.db2.gz PRDPJJKFDPEEQF-LFIBNONCSA-N 0 0 354.225 2.933 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCOc2ccccn2)c1 ZINC000306140521 203790815 /nfs/dbraw/zinc/79/08/15/203790815.db2.gz UVZYZZXRMVYDIA-SFHVURJKSA-N 0 0 363.417 2.653 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccc1OC ZINC000066088158 203825465 /nfs/dbraw/zinc/82/54/65/203825465.db2.gz NFKOJONSOIZGFW-MRXNPFEDSA-N 0 0 357.362 2.513 40 30 FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)ccc2OC)cc1 ZINC000001086039 203982258 /nfs/dbraw/zinc/98/22/58/203982258.db2.gz KGYNDWRJEXHFKC-YBFXNURJSA-N 0 0 373.434 2.811 40 30 FFEBRN CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000006226170 204242312 /nfs/dbraw/zinc/24/23/12/204242312.db2.gz AGKKWZBXHITADH-SDXDJHTJSA-N 0 0 355.310 2.686 40 30 FFEBRN CC(=O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C ZINC000118933641 206103458 /nfs/dbraw/zinc/10/34/58/206103458.db2.gz UJCIAYKVFFBSLE-LWWSSTOXSA-N 0 0 364.457 2.757 40 30 FFEBRN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1cccc(Br)c1)C31CC1 ZINC000001058628 506246076 /nfs/dbraw/zinc/24/60/76/506246076.db2.gz DFIHFGBEVIWCDN-MMNWFBIOSA-N 0 0 371.234 2.980 40 30 FFEBRN N#Cc1ccccc1NC(=O)CSc1n[nH]c(COc2ccccc2)n1 ZINC000014152600 506970574 /nfs/dbraw/zinc/97/05/74/506970574.db2.gz AHIMTQWTWVBBIQ-UHFFFAOYSA-N 0 0 365.418 2.986 40 30 FFEBRN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)C2C#N)cc1 ZINC000014163238 506973277 /nfs/dbraw/zinc/97/32/77/506973277.db2.gz KDLLVZOUPLAZGN-CVEARBPZSA-N 0 0 360.373 2.810 40 30 FFEBRN C=CCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1C ZINC000014164795 506973448 /nfs/dbraw/zinc/97/34/48/506973448.db2.gz QXRZSEPADDLDDK-UHFFFAOYSA-N 0 0 368.393 2.768 40 30 FFEBRN CCOC(=O)CCC(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC ZINC000016682788 507103420 /nfs/dbraw/zinc/10/34/20/507103420.db2.gz DFSGRQWTPWPHOU-LDADJPATSA-N 0 0 371.777 2.923 40 30 FFEBRN CCOc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl ZINC000016693339 507103857 /nfs/dbraw/zinc/10/38/57/507103857.db2.gz WHTJVGSACAIEET-KEBDBYFISA-N 0 0 372.816 2.769 40 30 FFEBRN NC(=O)CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O ZINC000020522246 507224922 /nfs/dbraw/zinc/22/49/22/507224922.db2.gz KNNDLRRVMJLKIS-XOMICKMZSA-N 0 0 353.447 2.736 40 30 FFEBRN COCc1nn2c(ncc(C#N)c2N)c1-c1ccc(Br)cc1 ZINC000020636041 507229038 /nfs/dbraw/zinc/22/90/38/507229038.db2.gz DRARHEYWRMVHQQ-UHFFFAOYSA-N 0 0 358.199 2.759 40 30 FFEBRN Cc1csc[n+]1C/C(=N/[O-])c1ccc(I)cc1 ZINC000104249127 508330593 /nfs/dbraw/zinc/33/05/93/508330593.db2.gz PGUULARDWFTZJP-OWBHPGMISA-O 0 0 359.212 2.827 40 30 FFEBRN N#CC(=C(NNC(N)=S)C(=O)Nc1cccc(Cl)c1)c1ccccc1 ZINC000104280094 508331372 /nfs/dbraw/zinc/33/13/72/508331372.db2.gz KSMVUWUHXZQXOA-CVZTXRPJSA-N 0 0 371.853 2.775 40 30 FFEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(N)C#N)cc1 ZINC000252516211 509849021 /nfs/dbraw/zinc/84/90/21/509849021.db2.gz QNSADAPKWAPAFK-IKGGRYGDSA-N 0 0 362.838 2.509 40 30 FFEBRN CCCOc1ccccc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000408600535 513088745 /nfs/dbraw/zinc/08/87/45/513088745.db2.gz CRDNRWNBODILSC-MTJSOVHGSA-N 0 0 359.405 2.687 40 30 FFEBRN C=CCOc1ccc(NC(=O)C(=O)NCCc2ccc(OC)cc2)cc1 ZINC000408709869 513092131 /nfs/dbraw/zinc/09/21/31/513092131.db2.gz YMMFPEHUXORNEN-UHFFFAOYSA-N 0 0 354.406 2.557 40 30 FFEBRN C/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C ZINC000408847075 513094418 /nfs/dbraw/zinc/09/44/18/513094418.db2.gz MFKAWCSLCKTBAY-JSYAVDNYSA-N 0 0 357.229 2.695 40 30 FFEBRN CC/N=C1\S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N1CC ZINC000408845738 513094989 /nfs/dbraw/zinc/09/49/89/513094989.db2.gz HETKVYVBKASUET-KCVVHCRDSA-N 0 0 365.411 2.924 40 30 FFEBRN C#CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000408944785 513095759 /nfs/dbraw/zinc/09/57/59/513095759.db2.gz VDXICFVBMMVNNX-WQRHYEAKSA-N 0 0 370.321 2.970 40 30 FFEBRN C=CCNC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 ZINC000409024253 513097379 /nfs/dbraw/zinc/09/73/79/513097379.db2.gz IMWYTARIJIJDMB-UHFFFAOYSA-N 0 0 358.463 2.747 40 30 FFEBRN N#Cc1c(/N=C/c2ccc(OCC(N)=O)cc2)sc2c1C1CCN2CC1 ZINC000409218592 513100057 /nfs/dbraw/zinc/10/00/57/513100057.db2.gz VVEBJYMCCQHBIQ-LSHDLFTRSA-N 0 0 366.446 2.932 40 30 FFEBRN COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409352424 513101574 /nfs/dbraw/zinc/10/15/74/513101574.db2.gz YVUXYDBFRXILNC-UHFFFAOYSA-N 0 0 374.740 2.555 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](OCc2ccncc2)CCO3)c1 ZINC000575402497 518211816 /nfs/dbraw/zinc/21/18/16/518211816.db2.gz BLHCBMNVCMJAIH-LJQANCHMSA-N 0 0 363.417 2.544 40 30 FFEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225027616 518814231 /nfs/dbraw/zinc/81/42/31/518814231.db2.gz MTMUWOJLBZSBGE-UHFFFAOYSA-N 0 0 362.363 2.705 40 30 FFEBRN C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)c(C)c1 ZINC000224220756 518934198 /nfs/dbraw/zinc/93/41/98/518934198.db2.gz COADXQASYGULFG-UHFFFAOYSA-N 0 0 374.462 2.745 40 30 FFEBRN CCCCCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101461681 520031695 /nfs/dbraw/zinc/03/16/95/520031695.db2.gz ASEZHCPITRJVOO-UHFFFAOYSA-N 0 0 361.490 2.774 40 30 FFEBRN COc1ccc(NC=C2C(=O)C=C(C)OC2=O)cc1NC(=O)C1CCC1 ZINC001547201065 1071931511 /nfs/dbraw/zinc/93/15/11/1071931511.db2.gz TZZSXOUYTYNRQS-GXDHUFHOSA-N 0 0 356.378 2.759 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1Cl)OC ZINC000000813462 209377893 /nfs/dbraw/zinc/37/78/93/209377893.db2.gz IURHACWLYWHDPD-CQSZACIVSA-N 0 0 374.220 2.897 40 30 FFEBRN N#Cc1cc(CN2CC[C@@H]3OCCN(Cc4cccnc4)[C@H]3C2)ccc1F ZINC000108525723 209288879 /nfs/dbraw/zinc/28/88/79/209288879.db2.gz WEJDTRZKAGIKBY-SFTDATJTSA-N 0 0 366.440 2.568 40 30 FFEBRN CCOc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1 ZINC000070462144 132302712 /nfs/dbraw/zinc/30/27/12/132302712.db2.gz BTDMUZDXRTZALQ-UHFFFAOYSA-N 0 0 350.422 2.502 40 30 FFEBRN C#CCOc1c(Cl)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC ZINC000002775772 506291601 /nfs/dbraw/zinc/29/16/01/506291601.db2.gz MBEJMAQGTUQZFG-UHFFFAOYSA-N 0 0 364.781 2.970 40 30 FFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1c(F)cccc1Cl)CC(=O)N2 ZINC000004944267 506407378 /nfs/dbraw/zinc/40/73/78/506407378.db2.gz GTBWTBVQZDPSIP-QMMMGPOBSA-N 0 0 363.801 2.762 40 30 FFEBRN C=C(C)CN1CCN(C(=O)CCn2cc(C(C)=O)c3ccccc32)CC1 ZINC000036741143 506416059 /nfs/dbraw/zinc/41/60/59/506416059.db2.gz RAGZTPHZSJZUEM-UHFFFAOYSA-N 0 0 353.466 2.954 40 30 FFEBRN N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000055236768 506705682 /nfs/dbraw/zinc/70/56/82/506705682.db2.gz MQQOEURYPNQMQJ-DFQSSKMNSA-N 0 0 372.384 2.667 40 30 FFEBRN COc1ccc2nc(C(=N)NN=Cc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000020477687 507221802 /nfs/dbraw/zinc/22/18/02/507221802.db2.gz IYDFFQOURBDXBM-NVMNQCDNSA-N 0 0 355.379 2.953 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2 ZINC000024705451 507432878 /nfs/dbraw/zinc/43/28/78/507432878.db2.gz UITVWSZQCIZNSM-UHFFFAOYSA-N 0 0 366.417 2.945 40 30 FFEBRN COc1cccc(N2CCO[C@@H]2c2cn(Cc3cccc(C#N)c3)nn2)c1 ZINC000216765286 509264149 /nfs/dbraw/zinc/26/41/49/509264149.db2.gz UDRILOBGIDSRSA-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225008054 509362612 /nfs/dbraw/zinc/36/26/12/509362612.db2.gz WOQVGKNIURPSPD-UHFFFAOYSA-N 0 0 363.351 2.884 40 30 FFEBRN COc1cc(C=N/N=C2\C(=O)Nc3ccc(Br)cc32)ccc1O ZINC000254870019 509912378 /nfs/dbraw/zinc/91/23/78/509912378.db2.gz QZTFUCVKAFQMLQ-UHFFFAOYSA-N 0 0 374.194 2.939 40 30 FFEBRN N#Cc1nn(-c2ccccc2F)nc1N1CCN(Cc2ccccc2)CC1 ZINC000256049403 509944000 /nfs/dbraw/zinc/94/40/00/509944000.db2.gz ZRXYKNYSRPGCEE-UHFFFAOYSA-N 0 0 362.412 2.600 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCC[C@H]2C)n1 ZINC000260708092 509984235 /nfs/dbraw/zinc/98/42/35/509984235.db2.gz DAXUYUWUVHSHKX-CQSZACIVSA-N 0 0 360.531 2.928 40 30 FFEBRN CC(C)[C@@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(C2CC2)n1 ZINC000329043761 511973551 /nfs/dbraw/zinc/97/35/51/511973551.db2.gz SUTKSGVYOMQBSF-QGZVFWFLSA-N 0 0 355.417 2.959 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1cccc(Cl)c1 ZINC000408708882 513091931 /nfs/dbraw/zinc/09/19/31/513091931.db2.gz MSGRIXSKDQYHAO-UHFFFAOYSA-N 0 0 371.824 2.511 40 30 FFEBRN CCOC(=O)Cn1c(C)c(/C=N/n2cnnc2SC)c2ccccc21 ZINC000408815249 513093405 /nfs/dbraw/zinc/09/34/05/513093405.db2.gz UTRUIQZBCUJCCV-DJKKODMXSA-N 0 0 357.439 2.708 40 30 FFEBRN CC/N=C1/S/C(=C/c2ccccc2OCC(=O)OCC)C(=O)N1CC ZINC000408932352 513095655 /nfs/dbraw/zinc/09/56/55/513095655.db2.gz WAWNKPAAVILIJB-IPGLUOITSA-N 0 0 362.451 2.941 40 30 FFEBRN COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(/C=N/NC(N)=S)o1 ZINC000408972978 513096615 /nfs/dbraw/zinc/09/66/15/513096615.db2.gz JEOXQEHFLAIRAJ-OMCISZLKSA-N 0 0 354.775 2.684 40 30 FFEBRN Fc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1N1CCOCC1 ZINC000409133137 513099604 /nfs/dbraw/zinc/09/96/04/513099604.db2.gz MQZQFISWJHWMHR-MOSHPQCFSA-N 0 0 358.442 2.983 40 30 FFEBRN Cc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc2n1CC#N ZINC000409366146 513101792 /nfs/dbraw/zinc/10/17/92/513101792.db2.gz ZBEYNUQNTYDGAG-UHFFFAOYSA-N 0 0 357.373 2.771 40 30 FFEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)COCC)C2 ZINC000585107530 518542314 /nfs/dbraw/zinc/54/23/14/518542314.db2.gz ZDKUJLQDYZMMPM-OAQYLSRUSA-N 0 0 366.465 2.733 40 30 FFEBRN C=CCN(c1ccc(C(=O)NCc2ccc(F)cc2)cc1)S(C)(=O)=O ZINC000022531744 518806622 /nfs/dbraw/zinc/80/66/22/518806622.db2.gz AGCKPEFSWHIKGO-UHFFFAOYSA-N 0 0 362.426 2.708 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2CCC(C)C)c2ccc(C)cc2)CC1 ZINC000020141990 518867519 /nfs/dbraw/zinc/86/75/19/518867519.db2.gz CADQWCZXBRYUOU-HXUWFJFHSA-N 0 0 368.529 2.921 40 30 FFEBRN C=CCOc1cccc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1 ZINC000225375537 519055278 /nfs/dbraw/zinc/05/52/78/519055278.db2.gz YDKJHYQFBIFEOP-UHFFFAOYSA-N 0 0 374.462 2.652 40 30 FFEBRN CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224806253 521487458 /nfs/dbraw/zinc/48/74/58/521487458.db2.gz WJWYNXORCHLKTH-UHFFFAOYSA-N 0 0 360.435 2.985 40 30 FFEBRN COc1cc(/C=N\N=c2\sc3ccccc3n2C)ccc1OCCO ZINC000017142540 522005918 /nfs/dbraw/zinc/00/59/18/522005918.db2.gz JPUYDBAJMCNZRK-JLKBWNLUSA-N 0 0 357.435 2.554 40 30 FFEBRN CN(/N=C\c1ccc(O)c(/C=N\N(C)c2ccccn2)n1)c1ccccn1 ZINC000104277456 523772010 /nfs/dbraw/zinc/77/20/10/523772010.db2.gz AOMWJYYZXINVIA-SJZPPUTKSA-N 0 0 361.409 2.518 40 30 FFEBRN O=S(=O)(c1ccc(N=NCc2ccccc2F)nc1)N1CCCCC1 ZINC000006784350 527276235 /nfs/dbraw/zinc/27/62/35/527276235.db2.gz BECUBMMTXHLVNS-UDWIEESQSA-N 0 0 362.430 2.841 40 30 FFEBRN CCOc1cccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)c1 ZINC000070462130 535447680 /nfs/dbraw/zinc/44/76/80/535447680.db2.gz BPWOMKPLBPNJIR-UHFFFAOYSA-N 0 0 350.422 2.502 40 30 FFEBRN Cc1noc(C)c1CN1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1 ZINC000306128400 571319381 /nfs/dbraw/zinc/31/93/81/571319381.db2.gz GZJPWYTZHPJLTF-SFHVURJKSA-N 0 0 363.421 2.823 40 30 FFEBRN COc1ccc(NC(=O)[C@@](C)(C#N)c2ccccc2)cc1C(=O)N(C)C ZINC000225960697 209845425 /nfs/dbraw/zinc/84/54/25/209845425.db2.gz OCZFASJRJVFZTF-FQEVSTJZSA-N 0 0 351.406 2.817 40 30 FFEBRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118924068 209348687 /nfs/dbraw/zinc/34/86/87/209348687.db2.gz UWMKPWKZGHRUQC-QJYNGXKYSA-N 0 0 358.478 2.831 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312005 209224180 /nfs/dbraw/zinc/22/41/80/209224180.db2.gz IIJHTVDNQDWORU-GGNAOWBESA-N 0 0 366.508 2.643 40 30 FFEBRN O=C1c2ccccc2N/C1=C1\C=CC2=C(C1=O)[C@@H](O)c1ccccc1C2=O ZINC000100643778 209216619 /nfs/dbraw/zinc/21/66/19/209216619.db2.gz HNSCANPQNGSUPL-POLXVDLBSA-N 0 0 355.349 2.914 40 30 FFEBRN COC1=C(NC2CCCCC2)C(=O)C(OC)=C(NC2CCCCC2)C1=O ZINC000001680316 206892668 /nfs/dbraw/zinc/89/26/68/206892668.db2.gz YXRCVSXWPIAXLU-UHFFFAOYSA-N 0 0 362.470 2.699 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 ZINC000032504492 208029202 /nfs/dbraw/zinc/02/92/02/208029202.db2.gz UNEGKNLCVJCBKL-WPIBOPBSSA-N 0 0 366.508 2.787 40 30 FFEBRN CC(C)Cn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000225871275 132286936 /nfs/dbraw/zinc/28/69/36/132286936.db2.gz OLZNNZPDDMYWHW-UHFFFAOYSA-N 0 0 367.453 2.653 40 30 FFEBRN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000029528499 132374275 /nfs/dbraw/zinc/37/42/75/132374275.db2.gz PSBKMBSVTYPUNY-UHFFFAOYSA-N 0 0 354.341 2.568 40 30 FFEBRN COc1cc(/C=N\N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000012405031 263370479 /nfs/dbraw/zinc/37/04/79/263370479.db2.gz YARKTHNUMGKMGS-QJUDHZBZSA-N 0 0 360.366 2.585 40 30 FFEBRN O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2nc3ccccc3[nH]2)c1 ZINC000408591506 263476688 /nfs/dbraw/zinc/47/66/88/263476688.db2.gz UNLWJRVYZOHWSH-XDHOZWIPSA-N 0 0 366.381 2.754 40 30 FFEBRN COc1cc(Cl)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409348674 263550180 /nfs/dbraw/zinc/55/01/80/263550180.db2.gz RXYFIOKZBWWSGG-UHFFFAOYSA-N 0 0 359.769 2.655 40 30 FFEBRN N#CCCN1C(=O)[C@]2(CCC#N)CCCC[C@@]2(O)N=C1c1ccccc1 ZINC000001611222 506267362 /nfs/dbraw/zinc/26/73/62/506267362.db2.gz QVFHXGFEIQBMLG-UXHICEINSA-N 0 0 350.422 2.742 40 30 FFEBRN CC(=O)OCC(C)(C)COS(=O)(=O)c1ccc(Br)cc1 ZINC000001765826 506268061 /nfs/dbraw/zinc/26/80/61/506268061.db2.gz OTCQHPQADBZIEO-UHFFFAOYSA-N 0 0 365.245 2.744 40 30 FFEBRN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3c(F)cccc3F)C2=O)cc1 ZINC000003579732 506344823 /nfs/dbraw/zinc/34/48/23/506344823.db2.gz LNPKJDFVCDMIJH-VMHWHBCQSA-N 0 0 359.332 2.775 40 30 FFEBRN C=CCOc1cc(C)c2c(c1C)[C@H](O)[C@@H]([C@H](C)C(=O)NCCOC)CC2 ZINC000004222588 506366702 /nfs/dbraw/zinc/36/67/02/506366702.db2.gz FGDLZONDZOVNEZ-JNAXZKDPSA-N 0 0 361.482 2.863 40 30 biogenic,in-vitro FFEBRN N#Cc1cc(-n2nnc3ccccc32)c(-n2nnc3ccccc32)cc1C#N ZINC000004603087 506385344 /nfs/dbraw/zinc/38/53/44/506385344.db2.gz VBBDFMNBYJYCJY-UHFFFAOYSA-N 0 0 362.356 2.898 40 30 FFEBRN CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(O)c1 ZINC000005393285 506439598 /nfs/dbraw/zinc/43/95/98/506439598.db2.gz GIVJSVJLMXCJPK-CPNJWEJPSA-N 0 0 361.467 2.859 40 30 FFEBRN Cc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000009143533 506683468 /nfs/dbraw/zinc/68/34/68/506683468.db2.gz XRCDOTNWYRBBRO-UHFFFAOYSA-N 0 0 360.464 2.621 40 30 FFEBRN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)C2C#N)cc1 ZINC000014163240 506972595 /nfs/dbraw/zinc/97/25/95/506972595.db2.gz KDLLVZOUPLAZGN-JKSUJKDBSA-N 0 0 360.373 2.810 40 30 FFEBRN COCCNC(=S)NCCCNc1nc2c(C)c(C)ccc2cc1C#N ZINC000020151206 507211987 /nfs/dbraw/zinc/21/19/87/507211987.db2.gz XTJOOLSCWSTHOP-UHFFFAOYSA-N 0 0 371.510 2.636 40 30 FFEBRN C=CCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCC ZINC000020233505 507215915 /nfs/dbraw/zinc/21/59/15/507215915.db2.gz FSUADSYUYIILJJ-XMHGGMMESA-N 0 0 360.435 2.963 40 30 FFEBRN N=C(N)NN=Cc1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000059399017 507499968 /nfs/dbraw/zinc/49/99/68/507499968.db2.gz UUEKNQASXLBPTP-DNTJNYDQSA-N 0 0 351.193 2.820 40 30 FFEBRN COc1ccc2c(C)nc(NC(=N)NCc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000059501031 507501859 /nfs/dbraw/zinc/50/18/59/507501859.db2.gz IJYAEXXVKCXXTH-UHFFFAOYSA-N 0 0 366.381 2.591 40 30 FFEBRN CCOC(=O)/C(=C\N)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl ZINC000145523429 508845050 /nfs/dbraw/zinc/84/50/50/508845050.db2.gz PMCUHASZJOVMIZ-XQRVVYSFSA-N 0 0 351.117 2.629 40 30 FFEBRN COc1ccc(N2CCO[C@H]2c2cn(Cc3ccccc3C#N)nn2)cc1 ZINC000216767077 509263620 /nfs/dbraw/zinc/26/36/20/509263620.db2.gz RTNDDRSSYGCEHK-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN COc1cccc(N2CCO[C@H]2c2cn(Cc3ccc(C#N)cc3)nn2)c1 ZINC000216765434 509263663 /nfs/dbraw/zinc/26/36/63/509263663.db2.gz CSHCWNBJOXYXFW-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN CCOC[C@@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)CC ZINC000218201963 509274552 /nfs/dbraw/zinc/27/45/52/509274552.db2.gz YVECZIITEUXQBV-KKUMJFAQSA-N 0 0 372.284 2.896 40 30 FFEBRN Cc1ccccc1-n1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000256048133 509942831 /nfs/dbraw/zinc/94/28/31/509942831.db2.gz QWYLHHSYQDUKAZ-UHFFFAOYSA-N 0 0 358.449 2.770 40 30 FFEBRN CC(C)(CNc1ccc(C(F)(F)F)c(C#N)c1)N1CCS(=O)CC1 ZINC000269669614 510504645 /nfs/dbraw/zinc/50/46/45/510504645.db2.gz ZWFMQIPOHQYNBE-UHFFFAOYSA-N 0 0 359.417 2.832 40 30 FFEBRN COc1cc2c(cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OCO2 ZINC000409103993 513098356 /nfs/dbraw/zinc/09/83/56/513098356.db2.gz XWRITXIQUXKTQZ-APSNUPSMSA-N 0 0 360.282 2.686 40 30 FFEBRN COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409362691 513101865 /nfs/dbraw/zinc/10/18/65/513101865.db2.gz GDHKDUOVLJMABH-UHFFFAOYSA-N 0 0 374.194 2.755 40 30 FFEBRN O=[N+]([O-])c1cccc(N=NCCCCCN=Nc2cccc([N+](=O)[O-])n2)n1 ZINC000008617761 527391010 /nfs/dbraw/zinc/39/10/10/527391010.db2.gz SJVUOPDWIYRTPG-OTYYAQKOSA-N 0 0 372.345 2.959 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)[C@H](O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]1C2 ZINC000514288081 560035600 /nfs/dbraw/zinc/03/56/00/560035600.db2.gz NJXOESIYMRITAI-HQTAEVLYSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN COC(=O)[C@H](c1ccc([N+](=O)[O-])c(C#N)c1)c1ccc(OC)c(OC)c1 ZINC000169800218 571254239 /nfs/dbraw/zinc/25/42/39/571254239.db2.gz UYKOXWVQKGQKJB-QGZVFWFLSA-N 0 0 356.334 2.789 40 30 FFEBRN N#Cc1ccc2[nH]c(CO[C@H]3CN(Cc4nccs4)C[C@H]3F)nc2c1 ZINC000096112292 209883751 /nfs/dbraw/zinc/88/37/51/209883751.db2.gz AYTJKGXNWRMKGC-DOMZBBRYSA-N 0 0 357.414 2.630 40 30 biogenic,in-vitro FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1 ZINC000101309326 209224073 /nfs/dbraw/zinc/22/40/73/209224073.db2.gz ZHRHMSXBYWSJRA-UICBKRPASA-N 0 0 366.508 2.705 40 30 FFEBRN C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(C)=O ZINC000223258015 209174448 /nfs/dbraw/zinc/17/44/48/209174448.db2.gz WFIJUGGCULLKOY-NRFANRHFSA-N 0 0 366.461 2.957 40 30 FFEBRN CC1=C(Br)C(=O)C(Br)=C(Br)C1=O ZINC000001728357 206893608 /nfs/dbraw/zinc/89/36/08/206893608.db2.gz IYZIBLPUKMYISP-UHFFFAOYSA-N 0 0 358.811 2.809 40 30 FFEBRN Cc1cc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)no1 ZINC000035314293 207130617 /nfs/dbraw/zinc/13/06/17/207130617.db2.gz DPLUMQKLRAOJOI-UHFFFAOYSA-N 0 0 368.374 2.862 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 ZINC000032504560 208029303 /nfs/dbraw/zinc/02/93/03/208029303.db2.gz AOXKYAADJHMDHQ-IHBNSJBNSA-N 0 0 366.508 2.643 40 30 FFEBRN CN(C)c1ccc(/C=N/NC(=S)N/N=C\c2ccc(N(C)C)cc2)cc1 ZINC000038799022 208206504 /nfs/dbraw/zinc/20/65/04/208206504.db2.gz MBUQGKAMDXBKEA-IWXNDQKYSA-N 0 0 368.510 2.651 40 30 FFEBRN C=C1C(=O)O[C@@H]2CC(=C)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 ZINC000072320072 208186207 /nfs/dbraw/zinc/18/62/07/208186207.db2.gz BITFKDUCQOBZDL-JHMPSZHCSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN C=CCc1ccccc1OS(=O)(=O)c1ccc(N2C(=O)C=CC2=O)cc1 ZINC000004615348 263335169 /nfs/dbraw/zinc/33/51/69/263335169.db2.gz ZRMHLNPUGJEESZ-UHFFFAOYSA-N 0 0 369.398 2.612 40 30 FFEBRN COc1cccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cc(OC)ccc2OC)c1 ZINC000005408853 263341232 /nfs/dbraw/zinc/34/12/32/263341232.db2.gz WOCPISROZMYACX-QGZVFWFLSA-N 0 0 369.373 2.578 40 30 FFEBRN Cc1cc(C)cc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000020236799 263378719 /nfs/dbraw/zinc/37/87/19/263378719.db2.gz JNLMHTKLECLYGQ-UHFFFAOYSA-N 0 0 371.462 2.774 40 30 FFEBRN C=CCNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 ZINC000022273938 263386063 /nfs/dbraw/zinc/38/60/63/263386063.db2.gz XKAMNIULEZHTTE-UHFFFAOYSA-N 0 0 358.463 2.801 40 30 FFEBRN CO[C@H]1C=CC(=O)[C@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)O1 ZINC000001589066 506265770 /nfs/dbraw/zinc/26/57/70/506265770.db2.gz BSMULYPUCAQMJS-MOPGFXCFSA-N 0 0 358.415 2.863 40 30 FFEBRN Cc1ccc(S(=O)(=O)OCCn2cnc3cc([N+](=O)[O-])ccc32)cc1 ZINC000002518763 506281226 /nfs/dbraw/zinc/28/12/26/506281226.db2.gz UPZXTWMPBTWRTK-UHFFFAOYSA-N 0 0 361.379 2.658 40 30 FFEBRN C=CCOC(=O)c1ccc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)cc1 ZINC000005639008 506451951 /nfs/dbraw/zinc/45/19/51/506451951.db2.gz BCJLNFKPXPLPBT-UVTDQMKNSA-N 0 0 354.387 2.635 40 30 FFEBRN N#Cc1ccc(Cn2cc(C(=O)C(=O)N3CCOCC3)c3ccccc32)cc1 ZINC000014136006 506969505 /nfs/dbraw/zinc/96/95/05/506969505.db2.gz KRJGOWSIBIFDBK-UHFFFAOYSA-N 0 0 373.412 2.603 40 30 FFEBRN CC(=O)NC1(c2ccccc2)CCN(CC(=O)Nc2nnc(C)s2)CC1 ZINC000019288330 507163130 /nfs/dbraw/zinc/16/31/30/507163130.db2.gz JBZQTJCRNWOOAV-UHFFFAOYSA-N 0 0 373.482 2.562 40 30 FFEBRN C[C@H](C(=O)ON1C(=O)CCC1=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000139398806 508788605 /nfs/dbraw/zinc/78/86/05/508788605.db2.gz OMFLPBGGADISFE-ZDUSSCGKSA-N 0 0 351.358 2.628 40 30 FFEBRN COc1ccc(N2CCO[C@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1 ZINC000216767305 509263452 /nfs/dbraw/zinc/26/34/52/509263452.db2.gz ZCODHCUDXODSIN-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(C#N)COC ZINC000218201678 509274251 /nfs/dbraw/zinc/27/42/51/509274251.db2.gz HBYFUTQLFZHCFK-MJBXVCDLSA-N 0 0 358.257 2.506 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218369970 509276070 /nfs/dbraw/zinc/27/60/70/509276070.db2.gz ICDOBAHSDXGFIS-AOIWGVFYSA-N 0 0 373.405 2.838 40 30 FFEBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)CO)cc1 ZINC000225653805 509382502 /nfs/dbraw/zinc/38/25/02/509382502.db2.gz UXFDVQWDMPUCPL-ZCNNSNEGSA-N 0 0 355.459 2.999 40 30 FFEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)CC ZINC000242728148 509848711 /nfs/dbraw/zinc/84/87/11/509848711.db2.gz YVECZIITEUXQBV-RRFJBIMHSA-N 0 0 372.284 2.896 40 30 FFEBRN N#C[C@]1(N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242728095 509848818 /nfs/dbraw/zinc/84/88/18/509848818.db2.gz YSUXMOJVPFRMHW-XHSDSOJGSA-N 0 0 350.802 2.640 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H](CC)CCCC ZINC000408708146 513091659 /nfs/dbraw/zinc/09/16/59/513091659.db2.gz HECOKHSARFCZFD-OAHLLOKOSA-N 0 0 359.470 2.874 40 30 FFEBRN Cc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000408734431 513092555 /nfs/dbraw/zinc/09/25/55/513092555.db2.gz YDBUSXLRZQHGHC-ZHZULCJRSA-N 0 0 351.458 2.826 40 30 FFEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)OCC)cc2)C(=O)N1CC ZINC000408930572 513095502 /nfs/dbraw/zinc/09/55/02/513095502.db2.gz YYACZQLGCRPRKC-IPGLUOITSA-N 0 0 362.451 2.941 40 30 FFEBRN N#CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409353668 513101714 /nfs/dbraw/zinc/10/17/14/513101714.db2.gz PHXDHXBOIRPQDA-UHFFFAOYSA-N 0 0 354.753 2.540 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@@H](OCc2ccncc2)CS3)c1 ZINC000575402390 518212020 /nfs/dbraw/zinc/21/20/20/518212020.db2.gz CEQBXIBTCMQNAB-GOSISDBHSA-N 0 0 365.458 2.870 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](Oc2ncccc2F)CS3)c1 ZINC000575404052 518213037 /nfs/dbraw/zinc/21/30/37/518213037.db2.gz LWOCQBVCONKFMG-HNNXBMFYSA-N 0 0 369.421 2.871 40 30 FFEBRN N#Cc1cccc(C(=O)N2Cc3cccn3C[C@H](OCc3ccncc3)C2)c1 ZINC000585095501 518533962 /nfs/dbraw/zinc/53/39/62/518533962.db2.gz UKPBGSGZCPDPJC-NRFANRHFSA-N 0 0 372.428 2.996 40 30 FFEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224894754 518814076 /nfs/dbraw/zinc/81/40/76/518814076.db2.gz MEOOEXBJJIXTBJ-UHFFFAOYSA-N 0 0 374.418 2.755 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2ccc(C)cc2)CC1 ZINC000020121771 518868142 /nfs/dbraw/zinc/86/81/42/518868142.db2.gz SYLAGHTUQNNBEX-HXUWFJFHSA-N 0 0 366.513 2.990 40 30 FFEBRN Cn1cccc1CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000604418792 520556847 /nfs/dbraw/zinc/55/68/47/520556847.db2.gz DHKXCIUUEHCEPN-UHFFFAOYSA-N 0 0 350.447 2.861 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000004901600 523571779 /nfs/dbraw/zinc/57/17/79/523571779.db2.gz BTOQDLACFKKGTC-KRWDZBQOSA-N 0 0 369.373 2.578 40 30 FFEBRN N#Cc1ccc(Cn2nc3n(c2=O)C(=O)N(c2cccc(Cl)c2)C3)cc1 ZINC001547201002 1071931453 /nfs/dbraw/zinc/93/14/53/1071931453.db2.gz GZWMALSMAJPPKT-UHFFFAOYSA-N 0 0 365.780 2.606 40 30 FFEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 ZINC000118936686 209350655 /nfs/dbraw/zinc/35/06/55/209350655.db2.gz DASNFNKDVQBNIO-ZXROEPFJSA-N 0 0 356.462 2.849 40 30 FFEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000223736928 209330181 /nfs/dbraw/zinc/33/01/81/209330181.db2.gz YIPNNZFBNBYGOI-UHFFFAOYSA-N 0 0 362.407 2.980 40 30 FFEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000223737800 209329404 /nfs/dbraw/zinc/32/94/04/209329404.db2.gz RFUMCYWZFPWTOS-UHFFFAOYSA-N 0 0 362.407 2.980 40 30 FFEBRN Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312354 209224189 /nfs/dbraw/zinc/22/41/89/209224189.db2.gz GQXSFVCKKRVXRC-GGNAOWBESA-N 0 0 366.508 2.643 40 30 FFEBRN C=CCN1C(=O)[C@@H](CC)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000004538070 207026584 /nfs/dbraw/zinc/02/65/84/207026584.db2.gz SZGIHUNMFMMJGN-UVTIVQHFSA-N 0 0 352.481 2.834 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004897164 207059982 /nfs/dbraw/zinc/05/99/82/207059982.db2.gz VZDIQCCVBGYEMW-QWQRBHLCSA-N 0 0 374.452 2.843 40 30 FFEBRN CC(C)(C)OC(=O)C1=C(N)N(Cc2ccccc2)[C@@]2(C)C=CC(=O)C=C12 ZINC000006006216 207125507 /nfs/dbraw/zinc/12/55/07/207125507.db2.gz GHDPQASUEGDVNY-NRFANRHFSA-N 0 0 352.434 2.838 40 30 FFEBRN CCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035311311 207131779 /nfs/dbraw/zinc/13/17/79/207131779.db2.gz TUHRQUOPSDEOBP-UHFFFAOYSA-N 0 0 371.466 2.511 40 30 FFEBRN CN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1nnnn1-c1ccccc1 ZINC000006637475 207150944 /nfs/dbraw/zinc/15/09/44/207150944.db2.gz NJCBVPREXBWEMV-SDNWHVSQSA-N 0 0 355.348 2.726 40 30 FFEBRN Cc1nn(-c2nc(C)cc(C)n2)c(NC(=O)NC2CCCCC2)c1C#N ZINC000010382135 207299718 /nfs/dbraw/zinc/29/97/18/207299718.db2.gz BLILCSBPMQNCPO-UHFFFAOYSA-N 0 0 353.430 2.913 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCC[C@@H]2C)n1 ZINC000225923877 132250082 /nfs/dbraw/zinc/25/00/82/132250082.db2.gz DAXUYUWUVHSHKX-AWEZNQCLSA-N 0 0 360.531 2.928 40 30 FFEBRN Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1[N+](=O)[O-] ZINC000409215604 263542963 /nfs/dbraw/zinc/54/29/63/263542963.db2.gz CDNWXDOSZMYWTJ-UHFFFAOYSA-N 0 0 357.297 2.710 40 30 FFEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(O)cc1 ZINC000000795020 506232193 /nfs/dbraw/zinc/23/21/93/506232193.db2.gz ZADQUMWBSYNJNV-PBHICJAKSA-N 0 0 369.373 2.743 40 30 FFEBRN CCN(CC)c1ccc(C=NN2C(=O)NC3(CCCCC3)C2=O)c(O)c1 ZINC000003527502 506339675 /nfs/dbraw/zinc/33/96/75/506339675.db2.gz GHGFXTPDVKCWIM-DEDYPNTBSA-N 0 0 358.442 2.827 40 30 FFEBRN Cc1ccc(S(=O)(=O)OCCOCCOCc2ccccc2)cc1 ZINC000034204393 506365357 /nfs/dbraw/zinc/36/53/57/506365357.db2.gz NFEMXFVBUWGQRW-UHFFFAOYSA-N 0 0 350.436 2.934 40 30 FFEBRN C=CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000004908747 506404315 /nfs/dbraw/zinc/40/43/15/506404315.db2.gz LUAULMSEBPVYAT-DDUZABMNSA-N 0 0 362.813 2.553 40 30 FFEBRN C=CCN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21 ZINC000006073581 506466837 /nfs/dbraw/zinc/46/68/37/506466837.db2.gz YOBBGXIJMKAOAR-MNDPQUGUSA-N 0 0 367.321 2.852 40 30 FFEBRN O=C(c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1)N1CCC(O)CC1 ZINC000012221871 506838044 /nfs/dbraw/zinc/83/80/44/506838044.db2.gz HWLAOORRFAQNMP-UHFFFAOYSA-N 0 0 371.440 2.869 40 30 FFEBRN NC(=O)c1cncc(C#CC2(NC(=O)c3ccccc3F)CCCCC2)c1 ZINC000012337523 506853168 /nfs/dbraw/zinc/85/31/68/506853168.db2.gz UAGFSHNBXWKOER-UHFFFAOYSA-N 0 0 365.408 2.804 40 30 FFEBRN NC(=O)c1cncc(C#CC2(NC(=O)[C@H]3CC=CCC3)CCCCC2)c1 ZINC000012337531 506853970 /nfs/dbraw/zinc/85/39/70/506853970.db2.gz ISGRUWWRVRTYSY-KRWDZBQOSA-N 0 0 351.450 2.707 40 30 FFEBRN Cc1nnn(C(C=CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)C)n1 ZINC000016363532 507083243 /nfs/dbraw/zinc/08/32/43/507083243.db2.gz QTCDEHTWCGFKMI-GVEGSRHVSA-N 0 0 374.361 2.783 40 30 FFEBRN CCCc1nn2c(nnc(C#N)c2N)c1-c1ccc(Br)cc1 ZINC000020636132 507230296 /nfs/dbraw/zinc/23/02/96/507230296.db2.gz RMZBKNYWWAWRKM-UHFFFAOYSA-N 0 0 357.215 2.960 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000090647718 507932624 /nfs/dbraw/zinc/93/26/24/507932624.db2.gz UWMKPWKZGHRUQC-NPFJHFETSA-N 0 0 358.478 2.831 40 30 FFEBRN N#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc[nH]cc-4n3)C2)cc1 ZINC000096112118 508206714 /nfs/dbraw/zinc/20/67/14/508206714.db2.gz PNHFQKIBVPLHHQ-QAPCUYQASA-N 0 0 351.385 2.569 40 30 biogenic,in-vitro FFEBRN CCOc1cc(OC)c(Br)cc1C(=O)C=C(O)C(=O)OC ZINC000100027860 508238169 /nfs/dbraw/zinc/23/81/69/508238169.db2.gz ZZIPUEGAFOABRI-WDZFZDKYSA-N 0 0 359.172 2.654 40 30 FFEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000105060619 508358916 /nfs/dbraw/zinc/35/89/16/508358916.db2.gz RLMVYIDFCKDNAV-YBFXNURJSA-N 0 0 358.423 2.992 40 30 FFEBRN CC(C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000106753668 508404208 /nfs/dbraw/zinc/40/42/08/508404208.db2.gz XARGAYPPDOAYRJ-ZROIWOOFSA-N 0 0 360.391 2.577 40 30 FFEBRN O=C(NC[C@@H]1CCCn2ccnc21)N1CCCN2c3ccccc3C[C@H]2C1 ZINC000329634934 512080865 /nfs/dbraw/zinc/08/08/65/512080865.db2.gz XKWFRDMDQDUIGP-ROUUACIJSA-N 0 0 365.481 2.812 40 30 FFEBRN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(N)nc3c1[C@@H]2c1cccs1 ZINC000329788080 512097462 /nfs/dbraw/zinc/09/74/62/512097462.db2.gz KWLYKALLGYSWAM-CYBMUJFWSA-N 0 0 367.434 2.766 40 30 FFEBRN COc1ccc(/C=C2\C(=O)ON=C2c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000408717984 513092298 /nfs/dbraw/zinc/09/22/98/513092298.db2.gz PBJIKMHZVRSIHF-DHDCSXOGSA-N 0 0 354.318 2.957 40 30 FFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000409078859 513098751 /nfs/dbraw/zinc/09/87/51/513098751.db2.gz IMXKTWICUHXGPW-KAMYIIQDSA-N 0 0 374.462 2.710 40 30 FFEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC ZINC000409127312 513098998 /nfs/dbraw/zinc/09/89/98/513098998.db2.gz PLGWEIOUZIYFFO-GXDHUFHOSA-N 0 0 360.797 2.829 40 30 FFEBRN Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(C#N)cc1F ZINC000409215827 513100333 /nfs/dbraw/zinc/10/03/33/513100333.db2.gz BMKUCBUDLJOIRO-UHFFFAOYSA-N 0 0 357.297 2.710 40 30 FFEBRN CCOc1cc([C@H]2NC(=O)C(O)=C2C(=O)c2cccc(OC)c2)ccc1O ZINC000017784346 520785264 /nfs/dbraw/zinc/78/52/64/520785264.db2.gz FWCCBCGVOBNFEK-QGZVFWFLSA-N 0 0 369.373 2.665 40 30 FFEBRN O=C([O-])C/N=C/c1ccccc1NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000040571791 527550993 /nfs/dbraw/zinc/55/09/93/527550993.db2.gz JXHNEINEXHQUFF-MEGCXXLRSA-N 0 0 365.433 2.793 40 30 FFEBRN N#Cc1nc(-c2ccccc2)oc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000138147956 209376775 /nfs/dbraw/zinc/37/67/75/209376775.db2.gz PUPYVQUSVVSGTA-GOEBONIOSA-N 0 0 358.401 2.999 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317404 209224082 /nfs/dbraw/zinc/22/40/82/209224082.db2.gz PPEPWAIYOHHOIV-YXEAAEFPSA-N 0 0 372.899 2.597 40 30 FFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313040 209223966 /nfs/dbraw/zinc/22/39/66/209223966.db2.gz NFLNFSLHTLPIAC-NHYXNVPJSA-N 0 0 366.508 2.561 40 30 FFEBRN C/N=C1\S/C(=C/c2ccc(O)c(I)c2)C(=O)N1C ZINC000100233164 209212029 /nfs/dbraw/zinc/21/20/29/209212029.db2.gz FXDPFHBXSRNQCZ-QKXPFDBWSA-N 0 0 374.203 2.529 40 30 FFEBRN N#CCN1CC2(CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc21 ZINC000096078850 209108665 /nfs/dbraw/zinc/10/86/65/209108665.db2.gz LDFSKAWZEGFPIG-UHFFFAOYSA-N 0 0 373.503 2.814 40 30 FFEBRN O=C1C=C[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H]1Nc1ccccc1[N+](=O)[O-] ZINC000005487631 207102646 /nfs/dbraw/zinc/10/26/46/207102646.db2.gz AXTFFAGFVLSOTN-DYVFJYSZSA-N 0 0 354.322 2.903 40 30 FFEBRN CCOc1cc(C=NNC(=N)c2ccccn2)cc(Br)c1O ZINC000006844691 207171200 /nfs/dbraw/zinc/17/12/00/207171200.db2.gz QRAUSKCUFFSWKO-DJKKODMXSA-N 0 0 363.215 2.688 40 30 FFEBRN N#Cc1c(N)nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)c1-c1ccccc1 ZINC000022607256 207813878 /nfs/dbraw/zinc/81/38/78/207813878.db2.gz XKIUIYZBUFHSMO-UHFFFAOYSA-N 0 0 369.384 2.666 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1 ZINC000032508255 208029120 /nfs/dbraw/zinc/02/91/20/208029120.db2.gz VNAFUGIGPYXIDZ-UICBKRPASA-N 0 0 366.508 2.705 40 30 FFEBRN C/C(=N\Nc1nc2ccccc2nc1NN)c1cc2ccccc2oc1=O ZINC000068601396 208747779 /nfs/dbraw/zinc/74/77/79/208747779.db2.gz YJAPWACTQKCWCN-BHGWPJFGSA-N 0 0 360.377 2.858 40 30 FFEBRN COc1cccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)c1 ZINC000003320068 132254281 /nfs/dbraw/zinc/25/42/81/132254281.db2.gz ZNXOAMBYHLMVGQ-XSFVSMFZSA-N 0 0 370.478 2.852 40 30 FFEBRN COc1ccccc1/C=N/N1CCN(/N=C/c2ccccc2OC)CC1 ZINC000001700751 263144396 /nfs/dbraw/zinc/14/43/96/263144396.db2.gz UQZOCFQZJNFZPY-YHARCJFQSA-N 0 0 352.438 2.689 40 30 FFEBRN COC(=O)c1ccc(/C=N/OCC(=O)N[C@@H](C)CCc2ccccc2)cc1 ZINC000003319480 263329010 /nfs/dbraw/zinc/32/90/10/263329010.db2.gz DXVIMVQQDZHBSO-SITPEIFSSA-N 0 0 368.433 2.961 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc(F)c2)cc1OC ZINC000005408809 263341276 /nfs/dbraw/zinc/34/12/76/263341276.db2.gz TXXJDAJWOMAPGJ-INIZCTEOSA-N 0 0 357.337 2.709 40 30 FFEBRN C=CCn1nnc(NC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)n1 ZINC000010148873 263363563 /nfs/dbraw/zinc/36/35/63/263363563.db2.gz YBLFEXXTPHBCHO-UHFFFAOYSA-N 0 0 354.326 2.588 40 30 FFEBRN COC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(-c2ccc(C#N)cc2)o1 ZINC000001347330 506258968 /nfs/dbraw/zinc/25/89/68/506258968.db2.gz UTBDXPAGVJIFET-INIZCTEOSA-N 0 0 353.403 2.784 40 30 FFEBRN N#Cc1ccsc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000005335210 506438008 /nfs/dbraw/zinc/43/80/08/506438008.db2.gz LALDNGWPUYCJQR-UHFFFAOYSA-N 0 0 358.379 2.617 40 30 FFEBRN CCOc1ccc2nc(NC(=O)C(=O)[C@H](C#N)CC(C)(C)C=O)sc2c1 ZINC000005962352 506463274 /nfs/dbraw/zinc/46/32/74/506463274.db2.gz SGVGPNDCXOUEIX-NSHDSACASA-N 0 0 373.434 2.958 40 30 FFEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000006026498 506464843 /nfs/dbraw/zinc/46/48/43/506464843.db2.gz HERYWFUCOOUELP-RGVLZGJSSA-N 0 0 358.467 2.699 40 30 FFEBRN C=CCOc1ccc(C(=O)N2CCC[C@@H](c3[nH]nc4nccnc43)C2)cc1 ZINC000012365073 506856310 /nfs/dbraw/zinc/85/63/10/506856310.db2.gz KOSMLDQYYNDAMR-OAHLLOKOSA-N 0 0 363.421 2.938 40 30 FFEBRN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC(=O)C2C#N)cc1 ZINC000014163234 506973441 /nfs/dbraw/zinc/97/34/41/506973441.db2.gz KDLLVZOUPLAZGN-HZPDHXFCSA-N 0 0 360.373 2.810 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)CCc1ccc2c(c1)OCO2 ZINC000021974716 507275944 /nfs/dbraw/zinc/27/59/44/507275944.db2.gz OEYUBWVBVGHPBY-UHFFFAOYSA-N 0 0 352.390 2.902 40 30 FFEBRN C/N=C1/S/C(=C\c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)C(=O)N1C ZINC000059104634 507495102 /nfs/dbraw/zinc/49/51/02/507495102.db2.gz YJIGDFCURYEEIA-PMDYYOJLSA-N 0 0 368.462 2.725 40 30 FFEBRN C=CCOc1ccc(C(=O)N2CCC[C@H](c3ccnc4ncnn43)C2)cc1 ZINC000072334881 507777644 /nfs/dbraw/zinc/77/76/44/507777644.db2.gz DZJCZUIABUAWCM-INIZCTEOSA-N 0 0 363.421 2.709 40 30 FFEBRN Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1N(C)S(C)(=O)=O ZINC000222472197 509317035 /nfs/dbraw/zinc/31/70/35/509317035.db2.gz UCJBDXQOIFFLQM-UHFFFAOYSA-N 0 0 357.435 2.709 40 30 FFEBRN N#Cc1ccc(N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(F)c(F)c3)CC2)nc1 ZINC000171742612 510341452 /nfs/dbraw/zinc/34/14/52/510341452.db2.gz CQHGROSTFCOIAM-JKSUJKDBSA-N 0 0 368.387 2.684 40 30 FFEBRN C/N=C1\S/C(=C\c2ccccc2I)C(=O)N1C ZINC000408551579 513086486 /nfs/dbraw/zinc/08/64/86/513086486.db2.gz NWYSLOQGSACGCO-ZHMDIZEESA-N 0 0 358.204 2.823 40 30 FFEBRN COC(=O)c1sc(NC(=S)NC(=O)c2cccs2)c(C#N)c1C ZINC000408624448 513089686 /nfs/dbraw/zinc/08/96/86/513089686.db2.gz UGMQJZXKWWTMOR-UHFFFAOYSA-N 0 0 365.461 2.903 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1 ZINC000408622182 513089763 /nfs/dbraw/zinc/08/97/63/513089763.db2.gz UVTTTXVEDFGLSB-UHFFFAOYSA-N 0 0 374.462 2.965 40 30 FFEBRN C#CCOc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409352295 513101837 /nfs/dbraw/zinc/10/18/37/513101837.db2.gz VDEZQAPWCHDSBR-UHFFFAOYSA-N 0 0 353.765 2.650 40 30 FFEBRN Cn1cnc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c1 ZINC000585294975 518559027 /nfs/dbraw/zinc/55/90/27/518559027.db2.gz XAISUMQKCDGJGD-GOSISDBHSA-N 0 0 360.425 2.557 40 30 FFEBRN Oc1ccc2ccccc2c1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000015009467 526354013 /nfs/dbraw/zinc/35/40/13/526354013.db2.gz OQGJWSSCBQFMBN-SSDVNMTOSA-N 0 0 367.384 2.757 40 30 FFEBRN CCOc1ccc2nc(SCC(=O)Nc3nonc3C)c(C#N)cc2c1 ZINC000001354884 219397536 /nfs/dbraw/zinc/39/75/36/219397536.db2.gz NZFLCAXULACIOM-UHFFFAOYSA-N 0 0 369.406 2.927 40 30 FFEBRN CC[C@H](C)NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001355067 219397759 /nfs/dbraw/zinc/39/77/59/219397759.db2.gz AKDBSEYAUWGDNA-NSHDSACASA-N 0 0 357.435 2.884 40 30 FFEBRN Cc1c(NC2=CC(=O)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C ZINC000100498346 209482052 /nfs/dbraw/zinc/48/20/52/209482052.db2.gz YRHHKUHCVAXWHR-UHFFFAOYSA-N 0 0 359.385 2.703 40 30 FFEBRN C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCC1=O ZINC000118936653 209350215 /nfs/dbraw/zinc/35/02/15/209350215.db2.gz NVDNCLODVOXYKU-WLNOOPTGSA-N 0 0 362.441 2.919 40 30 FFEBRN O=C1C=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=C1Br ZINC000101416892 209225313 /nfs/dbraw/zinc/22/53/13/209225313.db2.gz FWDSHJPFVAVWIK-OQLLNIDSSA-N 0 0 360.616 2.887 40 30 FFEBRN N#Cc1cccc(C(=O)N2CCc3ncnc(-c4ccncc4)c3CC2)c1 ZINC000096255252 209146561 /nfs/dbraw/zinc/14/65/61/209146561.db2.gz SXDWXIJNLGBYKL-UHFFFAOYSA-N 0 0 355.401 2.651 40 30 FFEBRN COc1c(Br)cc(Br)cc1/C=N/n1cnnc1 ZINC000005356785 207096272 /nfs/dbraw/zinc/09/62/72/207096272.db2.gz IGFCELPPIXEQOO-SYZQJQIISA-N 0 0 360.009 2.694 40 30 FFEBRN CC1=CC(=O)C(C(C)C)=C/C1=N\OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000005719243 207113548 /nfs/dbraw/zinc/11/35/48/207113548.db2.gz KGGCCVZRUGOLQA-BMRADRMJSA-N 0 0 364.379 2.768 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1ccco1)OCO3 ZINC000035311328 207133282 /nfs/dbraw/zinc/13/32/82/207133282.db2.gz UYJMMHHFRUETQB-UHFFFAOYSA-N 0 0 364.361 2.660 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 ZINC000032506826 208029482 /nfs/dbraw/zinc/02/94/82/208029482.db2.gz SCSWXCGTHWKTOP-YTRIFDNDSA-N 0 0 366.508 2.787 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1 ZINC000032635402 208034391 /nfs/dbraw/zinc/03/43/91/208034391.db2.gz JUXDGROOCZMEKO-GGNAOWBESA-N 0 0 370.471 2.536 40 30 FFEBRN C=C1C(=O)O[C@@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 ZINC000072320071 208186395 /nfs/dbraw/zinc/18/63/95/208186395.db2.gz BITFKDUCQOBZDL-ZTAGFDBYSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@@H]2CCCO2)CC1 ZINC000019016159 263373212 /nfs/dbraw/zinc/37/32/12/263373212.db2.gz COMWSTBXLJZEKY-KRWDZBQOSA-N 0 0 368.481 2.734 40 30 FFEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O ZINC000020754465 263381698 /nfs/dbraw/zinc/38/16/98/263381698.db2.gz PZQQJKVSPBSBCK-LZYBPNLTSA-N 0 0 362.298 2.672 40 30 FFEBRN C=CCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000022275209 263385957 /nfs/dbraw/zinc/38/59/57/263385957.db2.gz RNFJALNTNSWLCI-UHFFFAOYSA-N 0 0 358.463 2.801 40 30 FFEBRN CCCCCCCc1nnc(SCC(=O)N2CCOCC2)n1CC ZINC000408560127 263471494 /nfs/dbraw/zinc/47/14/94/263471494.db2.gz BGQJJDFWHHTEGK-UHFFFAOYSA-N 0 0 354.520 2.762 40 30 FFEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1 ZINC000001102956 506249711 /nfs/dbraw/zinc/24/97/11/506249711.db2.gz VHQYLPPIYPTUGK-CAOOACKPSA-N 0 0 352.799 2.690 40 30 FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001086037 506247198 /nfs/dbraw/zinc/24/71/98/506247198.db2.gz BZLZNUDLBNGGFS-LICLKQGHSA-N 0 0 358.379 2.702 40 30 FFEBRN C=CCOc1ccc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC ZINC000002919140 506301567 /nfs/dbraw/zinc/30/15/67/506301567.db2.gz NHXIHVXDONTKSP-JLHYYAGUSA-N 0 0 358.419 2.913 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccs1)OC ZINC000005445596 506442759 /nfs/dbraw/zinc/44/27/59/506442759.db2.gz VVVSRNQNPYXVEI-INIZCTEOSA-N 0 0 373.430 2.945 40 30 FFEBRN C=C(C)CNC(=S)NCc1ccc(CNC(=S)NCC(=C)C)cc1 ZINC000006262218 506472757 /nfs/dbraw/zinc/47/27/57/506472757.db2.gz WCZRJPHWFVZMHJ-UHFFFAOYSA-N 0 0 362.568 2.767 40 30 FFEBRN C#CCOc1ccc(OC)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000006736024 506502242 /nfs/dbraw/zinc/50/22/42/506502242.db2.gz IKZLWEFFGKBWGK-WOJGMQOQSA-N 0 0 370.321 2.970 40 30 FFEBRN CN(/N=C\c1ccc([N+](=O)[O-])cc1)[C@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000044138738 506814829 /nfs/dbraw/zinc/81/48/29/506814829.db2.gz ISZOPHRVHWDFOV-FNMPFJKNSA-N 0 0 372.337 2.607 40 30 FFEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)c3cscn3)CCCCC2)cn1 ZINC000012144125 506824607 /nfs/dbraw/zinc/82/46/07/506824607.db2.gz ZYNGFXBQNOXZSX-UHFFFAOYSA-N 0 0 368.462 2.981 40 30 FFEBRN CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O ZINC000015229434 507025493 /nfs/dbraw/zinc/02/54/93/507025493.db2.gz IMOIEPCVQJRPDI-OQLLNIDSSA-N 0 0 369.402 2.764 40 30 FFEBRN Cc1ccc2c(c1)/C(=N\CCC/N=C1\c3cc(C)ccc3NC1=O)C(=O)N2 ZINC000018211138 507145094 /nfs/dbraw/zinc/14/50/94/507145094.db2.gz SZRTTYISCXFRHO-UHFFFAOYSA-N 0 0 360.417 2.876 40 30 FFEBRN COc1cc(C=CC(=O)CC(=O)C=C[C@H]2C=C(OC)[C@H](O)CC2)ccc1O ZINC000072187471 507770342 /nfs/dbraw/zinc/77/03/42/507770342.db2.gz HZSBKDOTUYISNN-HFFPUARGSA-N 0 0 372.417 2.800 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000090647725 507932389 /nfs/dbraw/zinc/93/23/89/507932389.db2.gz UWMKPWKZGHRUQC-BHXCVROASA-N 0 0 358.478 2.831 40 30 FFEBRN N#Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc[nH]cc-4n3)C2)c1 ZINC000096112117 508206197 /nfs/dbraw/zinc/20/61/97/508206197.db2.gz MGPCBUGABGGONG-QAPCUYQASA-N 0 0 351.385 2.569 40 30 biogenic,in-vitro FFEBRN COc1ccc(N2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1 ZINC000216767256 509263677 /nfs/dbraw/zinc/26/36/77/509263677.db2.gz ZCODHCUDXODSIN-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C=O)cc1 ZINC000225637627 509382637 /nfs/dbraw/zinc/38/26/37/509382637.db2.gz NUBHEBBYQNIHIF-QYZOEREBSA-N 0 0 355.415 2.652 40 30 FFEBRN N#Cc1nn(-c2ccccc2F)nc1N1CCN(c2ccccc2F)CC1 ZINC000256047254 509942790 /nfs/dbraw/zinc/94/27/90/509942790.db2.gz LKPMZVODIQUBJH-UHFFFAOYSA-N 0 0 366.375 2.744 40 30 FFEBRN N#Cc1ccc(N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(F)c(F)c3)CC2)nc1 ZINC000171742608 510341993 /nfs/dbraw/zinc/34/19/93/510341993.db2.gz CQHGROSTFCOIAM-HOTGVXAUSA-N 0 0 368.387 2.684 40 30 FFEBRN CCn1cnnc1NC(=O)c1scc(C)c1I ZINC000330640266 511004714 /nfs/dbraw/zinc/00/47/14/511004714.db2.gz QBWRDMJYVSJYKY-UHFFFAOYSA-N 0 0 362.196 2.909 40 30 FFEBRN C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC ZINC000409005950 513097666 /nfs/dbraw/zinc/09/76/66/513097666.db2.gz HKWVUXOFMFGSSE-WQLSENKSSA-N 0 0 352.843 2.991 40 30 FFEBRN N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(F)c1 ZINC000409216176 513100456 /nfs/dbraw/zinc/10/04/56/513100456.db2.gz FXIMQHVFQGEPLB-UHFFFAOYSA-N 0 0 352.243 2.910 40 30 FFEBRN Cn1ccnc1CN1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1 ZINC000585293796 518557807 /nfs/dbraw/zinc/55/78/07/518557807.db2.gz MGHONALPUWXZEG-HNNXBMFYSA-N 0 0 365.466 2.646 40 30 FFEBRN CCOc1ccc(/C=N/OCC(=O)NCc2ccccc2OC)cc1OC ZINC000008705195 520854339 /nfs/dbraw/zinc/85/43/39/520854339.db2.gz JSSSOVHIIKLSLQ-WSDLNYQXSA-N 0 0 372.421 2.769 40 30 FFEBRN Cc1cc(C(F)(F)F)nn1CC(=N)NOC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000036612171 524207728 /nfs/dbraw/zinc/20/77/28/524207728.db2.gz NZAMPRBTRXBOGM-QJPTWQEYSA-N 0 0 358.364 2.852 40 30 FFEBRN N#Cc1ccccc1Cn1nc2n(c1=O)C(=O)N(c1cccc(Cl)c1)C2 ZINC001547201068 1071931711 /nfs/dbraw/zinc/93/17/11/1071931711.db2.gz UCWXAUWVYQWPTM-UHFFFAOYSA-N 0 0 365.780 2.606 40 30 FFEBRN CCOc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)c(C#N)cc2c1 ZINC000001354872 219397700 /nfs/dbraw/zinc/39/77/00/219397700.db2.gz TVQHZGJBXYHIHR-INIZCTEOSA-N 0 0 371.462 2.892 40 30 FFEBRN N#C[C@@]1(CO)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218506688 209666202 /nfs/dbraw/zinc/66/62/02/209666202.db2.gz PMDUAGOOQXJPRP-IXDOHACOSA-N 0 0 365.813 2.921 40 30 FFEBRN COC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)cc(C(=O)OC)c1 ZINC000014258282 209589347 /nfs/dbraw/zinc/58/93/47/209589347.db2.gz WBZLRFRUBVURGJ-UHFFFAOYSA-N 0 0 356.309 2.523 40 30 FFEBRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118929658 209348775 /nfs/dbraw/zinc/34/87/75/209348775.db2.gz AIFBIDNFLLKTLI-KRWUBTSJSA-N 0 0 364.457 2.757 40 30 FFEBRN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@]2(O)C(=O)CO ZINC000118927084 209348110 /nfs/dbraw/zinc/34/81/10/209348110.db2.gz OYOTUJJSZZYQPO-NSHPWUEQSA-N 0 0 364.457 2.759 40 30 FFEBRN O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000104237994 209259835 /nfs/dbraw/zinc/25/98/35/209259835.db2.gz BIMBMWKDNPTBOR-ZSOIEALJSA-N 0 0 354.278 2.634 40 30 FFEBRN O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(N2CCCCC2)o1)C31CC1 ZINC000001198323 206867516 /nfs/dbraw/zinc/86/75/16/206867516.db2.gz WIMVPYBEPMZMEC-XDMXWWOJSA-N 0 0 365.433 2.801 40 30 FFEBRN N#CCc1c(C#N)nn(-c2ccccc2)c1NCn1nnc2ccccc21 ZINC000003039296 206953960 /nfs/dbraw/zinc/95/39/60/206953960.db2.gz JASPFHBQMOVTRW-UHFFFAOYSA-N 0 0 354.377 2.624 40 30 FFEBRN C[C@H]1Cc2ccccc2N1C(=O)Cn1c(-c2cccnc2)ccc(C#N)c1=O ZINC000004931827 207064257 /nfs/dbraw/zinc/06/42/57/207064257.db2.gz WIYKIEWZVPWTRM-HNNXBMFYSA-N 0 0 370.412 2.760 40 30 FFEBRN COc1ccc(S(=O)(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1 ZINC000005527045 207103462 /nfs/dbraw/zinc/10/34/62/207103462.db2.gz YOOAGTHLZAKPNY-UHFFFAOYSA-N 0 0 356.447 2.941 40 30 FFEBRN COC(=O)[C@]1(C)CCC[C@@]2(C)C3=C[C@@H](O)[C@@]4(C(C)C)O[C@H]4[C@@]3(O)CC[C@@H]12 ZINC000005707097 207113033 /nfs/dbraw/zinc/11/30/33/207113033.db2.gz PLTJWYBYCUOFOL-GATQAHENSA-N 0 0 364.482 2.592 40 30 FFEBRN COc1ccc(OC)c([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C)nn32)c1 ZINC000022608115 207813413 /nfs/dbraw/zinc/81/34/13/207813413.db2.gz WPOVEXVHUYARHD-XTZNXHDOSA-N 0 0 354.410 2.872 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 ZINC000032504557 208029179 /nfs/dbraw/zinc/02/91/79/208029179.db2.gz AOXKYAADJHMDHQ-ZHFIRJDFSA-N 0 0 366.508 2.643 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000032634154 208034430 /nfs/dbraw/zinc/03/44/30/208034430.db2.gz VQSFUMFYYBDXIG-HJUNTIBCSA-N 0 0 370.471 2.617 40 30 FFEBRN COC(=O)c1ccc(COc2ccccc2/C=N/N2CCN(C)CC2)cc1 ZINC000006673191 263346710 /nfs/dbraw/zinc/34/67/10/263346710.db2.gz MVIHIDSJFKYLFC-PXLXIMEGSA-N 0 0 367.449 2.634 40 30 FFEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(N2CCCC2)c(F)c1 ZINC000409347959 263550330 /nfs/dbraw/zinc/55/03/30/263550330.db2.gz PEGRBRDJVORFKQ-UHFFFAOYSA-N 0 0 352.369 2.724 40 30 FFEBRN N#Cc1c(NC(=O)CN2c3ccccc3C(=O)C2=O)sc2c1CCCC2 ZINC000409368167 263552712 /nfs/dbraw/zinc/55/27/12/263552712.db2.gz OCUZQMJEYYZHIU-UHFFFAOYSA-N 0 0 365.414 2.667 40 30 FFEBRN O=C(COc1ccc(/C=N/n2cnnc2)cc1Cl)Nc1ccccc1F ZINC000409376129 263553898 /nfs/dbraw/zinc/55/38/98/263553898.db2.gz UUGPBKWGOWUETI-GZIVZEMBSA-N 0 0 373.775 2.970 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3[C@](C)(CO)C=CC(=O)[C@@]3(C)[C@H]1C2 ZINC000514288140 263773726 /nfs/dbraw/zinc/77/37/26/263773726.db2.gz QRLARCRZOSOGMO-VVDISMOBSA-N 0 0 360.450 2.925 40 30 biogenic,in-vitro FFEBRN CCNC(=S)N/N=C/c1ccccc1OCC(=O)Nc1ccc(F)cc1 ZINC000033735673 506362071 /nfs/dbraw/zinc/36/20/71/506362071.db2.gz XJKXTEVNBOPMOH-SRZZPIQSSA-N 0 0 374.441 2.661 40 30 FFEBRN CCNC(=S)N/N=C/c1ccccc1OCc1cccc([N+](=O)[O-])c1 ZINC000033797584 506363355 /nfs/dbraw/zinc/36/33/55/506363355.db2.gz UACRTAAZBJTIRF-YBFXNURJSA-N 0 0 358.423 2.992 40 30 FFEBRN C/C(=N/N=C\c1cccc2ccccc12)c1nnn(-c2nonc2N)c1C ZINC000004482149 506377704 /nfs/dbraw/zinc/37/77/04/506377704.db2.gz XUWPWCDERNQHBE-JTMCVSSMSA-N 0 0 360.381 2.537 40 30 FFEBRN CCOC(=O)[C@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@H]1c1ccccc1 ZINC000004566123 506382710 /nfs/dbraw/zinc/38/27/10/506382710.db2.gz LOACLDDBDOFPHY-ZJDLJICXSA-N 0 0 363.413 2.950 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(F)c3)o2)C(=O)NC1=S ZINC000004723864 506390370 /nfs/dbraw/zinc/39/03/70/506390370.db2.gz JXXOEOQIVOLDMS-GXDHUFHOSA-N 0 0 356.378 2.898 40 30 FFEBRN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000005408879 506441219 /nfs/dbraw/zinc/44/12/19/506441219.db2.gz MQKFSVOZEQUNRN-ZBEGNZNMSA-N 0 0 372.808 2.694 40 30 FFEBRN C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000006678825 506497417 /nfs/dbraw/zinc/49/74/17/506497417.db2.gz JHTIURZMAFDTSM-BZNIZROVSA-N 0 0 357.435 2.902 40 30 FFEBRN C=CCn1c2cc(C)sc2c2cnn(CC(=O)N3CCCCC3)c(=O)c21 ZINC000012113486 506815927 /nfs/dbraw/zinc/81/59/27/506815927.db2.gz CRODMRUHTQIFCC-UHFFFAOYSA-N 0 0 370.478 2.920 40 30 FFEBRN C=CCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000013585083 506945109 /nfs/dbraw/zinc/94/51/09/506945109.db2.gz PNIAQTYMGKCWAX-UHFFFAOYSA-N 0 0 374.462 2.501 40 30 FFEBRN C=CCOc1cccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000013688900 506951822 /nfs/dbraw/zinc/95/18/22/506951822.db2.gz ZFBQGGPOORTKFN-CALCHBBNSA-N 0 0 354.406 2.531 40 30 FFEBRN CC1=C/C(=N\OS(=O)(=O)c2ccc(Br)cc2)C(C)=CC1=O ZINC000016779867 507107659 /nfs/dbraw/zinc/10/76/59/507107659.db2.gz BJRQIVWLSUBQPF-DTQAZKPQSA-N 0 0 370.224 2.986 40 30 FFEBRN C[C@@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccccc1C#N ZINC000020312307 507217946 /nfs/dbraw/zinc/21/79/46/507217946.db2.gz XZYBINXTJPVMFL-LLVKDONJSA-N 0 0 350.403 2.914 40 30 FFEBRN C=CCOc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1 ZINC000222414995 509316065 /nfs/dbraw/zinc/31/60/65/509316065.db2.gz APDPCAKWTJPFFC-UHFFFAOYSA-N 0 0 360.435 2.900 40 30 FFEBRN CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)CO)cc1 ZINC000225653842 509382997 /nfs/dbraw/zinc/38/29/97/509382997.db2.gz UXFDVQWDMPUCPL-UFYCRDLUSA-N 0 0 355.459 2.999 40 30 FFEBRN COC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000242574902 509846113 /nfs/dbraw/zinc/84/61/13/509846113.db2.gz NIVOSQLITCKFAG-GUDVDZBRSA-N 0 0 371.414 2.511 40 30 FFEBRN N#Cc1nn(-c2ccc(F)cc2)nc1N1CCN(Cc2ccccc2)CC1 ZINC000256046764 509942889 /nfs/dbraw/zinc/94/28/89/509942889.db2.gz HXJWYWZITQSRRY-UHFFFAOYSA-N 0 0 362.412 2.600 40 30 FFEBRN Cc1ccc(N2CCC[C@H](NC(=O)N3CCC[C@@H]3c3ccncc3)C2)nn1 ZINC000329578413 512073358 /nfs/dbraw/zinc/07/33/58/512073358.db2.gz KNXLNQNKKXEEOL-ZWKOTPCHSA-N 0 0 366.469 2.900 40 30 FFEBRN CC/N=C1\S/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1CC ZINC000409127794 513099479 /nfs/dbraw/zinc/09/94/79/513099479.db2.gz HPYFIEQRUAMSOS-SOBIRXOSSA-N 0 0 363.458 2.974 40 30 FFEBRN C#CCOc1ccc(OC)cc1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020195696 518325503 /nfs/dbraw/zinc/32/55/03/518325503.db2.gz RHXJNPGSYFEFCA-HYARGMPZSA-N 0 0 354.406 2.848 40 30 FFEBRN C=CCc1ccccc1OCc1ccc(C(=O)NCCN2CCOCC2)o1 ZINC000027983980 519146358 /nfs/dbraw/zinc/14/63/58/519146358.db2.gz ZHCKOXMMWAATDY-UHFFFAOYSA-N 0 0 370.449 2.649 40 30 FFEBRN COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(Oc4ccccc4)c3)[C@]21C#N ZINC000019858585 522642320 /nfs/dbraw/zinc/64/23/20/522642320.db2.gz XVNXFLCFBRUWDE-DFQSSKMNSA-N 0 0 374.400 2.913 40 30 FFEBRN CC[C@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N(C)CC#N ZINC000008299347 523263296 /nfs/dbraw/zinc/26/32/96/523263296.db2.gz PCNXCMISCVLSGL-KBPBESRZSA-N 0 0 362.861 2.595 40 30 biogenic,in-vitro FFEBRN COc1ccc2nc(C(=N)NOC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000005880403 525660132 /nfs/dbraw/zinc/66/01/32/525660132.db2.gz GZQZPUBCQWIMJR-UHFFFAOYSA-N 0 0 372.362 2.690 40 30 FFEBRN N#Cc1c(F)cccc1N1CCN(C(=O)NC2Cc3ccccc3C2)CC1 ZINC000186675235 989089089 /nfs/dbraw/zinc/08/90/89/989089089.db2.gz VIRZENKWUBKCRP-UHFFFAOYSA-N 0 0 364.424 2.696 40 30 FFEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cccc(Br)c1)[C@H]1C=C[C@@H]2CC1 ZINC000003117806 206958368 /nfs/dbraw/zinc/95/83/68/206958368.db2.gz VOZDCUJQJWMUDR-DRGSZDLRSA-N 0 0 359.223 2.980 40 30 FFEBRN CC[C@]12OC(=N)[C@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1cccc([N+](=O)[O-])c1)O2 ZINC000005076590 207079180 /nfs/dbraw/zinc/07/91/80/207079180.db2.gz IAGWJPOMLYEFDO-ASZQFPGMSA-N 0 0 365.349 2.960 40 30 FFEBRN CCS(=O)(=O)c1ccc(/C=C/C=N/NC(=S)NCC(C)C)cc1 ZINC000006001358 207124618 /nfs/dbraw/zinc/12/46/18/207124618.db2.gz GAJGXBYKZDADFJ-VPHBVFCQSA-N 0 0 353.513 2.599 40 30 FFEBRN C[C@H]1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000006930037 207178927 /nfs/dbraw/zinc/17/89/27/207178927.db2.gz SRYVDBSYPNMBBH-KDGRRTAISA-N 0 0 352.462 2.961 40 30 FFEBRN N#CCCCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(F)cc2)C1=O ZINC000002341873 263144832 /nfs/dbraw/zinc/14/48/32/263144832.db2.gz KTWIOMBAAGQQQG-FQEVSTJZSA-N 0 0 352.365 2.937 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(O)cc2)cc1OC ZINC000005408732 263341356 /nfs/dbraw/zinc/34/13/56/263341356.db2.gz NYVHCEPZFQQZTI-KRWDZBQOSA-N 0 0 369.373 2.618 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766675 263382578 /nfs/dbraw/zinc/38/25/78/263382578.db2.gz QRSXEJKJDPEKJZ-UHFFFAOYSA-N 0 0 374.437 2.883 40 30 FFEBRN CCOc1cccc2c1O[C@@H](COS(=O)(=O)c1ccc(C)cc1)CO2 ZINC000001698077 506266878 /nfs/dbraw/zinc/26/68/78/506266878.db2.gz JTJVBBCZDKFBPJ-CQSZACIVSA-N 0 0 364.419 2.939 40 30 FFEBRN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000033664486 506362316 /nfs/dbraw/zinc/36/23/16/506362316.db2.gz RWMWHMGDKGQIDM-UHFFFAOYSA-N 0 0 374.462 2.785 40 30 FFEBRN CCOC(=O)[C@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@@H]1c1ccccc1 ZINC000004566125 506382934 /nfs/dbraw/zinc/38/29/34/506382934.db2.gz LOACLDDBDOFPHY-WCCBULMPSA-N 0 0 363.413 2.950 40 30 FFEBRN CSc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000005785843 506456639 /nfs/dbraw/zinc/45/66/39/506456639.db2.gz MVOSGGRWLLKBOB-XNTDXEJSSA-N 0 0 351.409 2.629 40 30 FFEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC)c(OC)c2)C(C(=O)OC)=C1C ZINC000006964027 506520677 /nfs/dbraw/zinc/52/06/77/506520677.db2.gz ZEKDFYWNSXNFTH-PTNGSMBKSA-N 0 0 357.406 2.953 40 30 FFEBRN NC(=O)c1cncc(C#CC2(NC(=O)[C@@H]3CC=CCC3)CCCCC2)c1 ZINC000012337532 506853833 /nfs/dbraw/zinc/85/38/33/506853833.db2.gz ISGRUWWRVRTYSY-QGZVFWFLSA-N 0 0 351.450 2.707 40 30 FFEBRN C=CCN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O ZINC000014154402 506973432 /nfs/dbraw/zinc/97/34/32/506973432.db2.gz GDMQBSBVOFYXCR-UHFFFAOYSA-N 0 0 370.474 2.837 40 30 FFEBRN C=CCN(Cc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000014303629 506985639 /nfs/dbraw/zinc/98/56/39/506985639.db2.gz MJEAVXKRWZXGET-UHFFFAOYSA-N 0 0 364.854 2.816 40 30 FFEBRN COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(C)cc2)c(OC)c1 ZINC000019138841 507157339 /nfs/dbraw/zinc/15/73/39/507157339.db2.gz IYVOFCLYQHURBQ-QGZVFWFLSA-N 0 0 353.374 2.878 40 30 FFEBRN CCOC(=O)c1sc(NC(=S)NC(=O)C(C)(C)C)c(C#N)c1C ZINC000021596382 507260562 /nfs/dbraw/zinc/26/05/62/507260562.db2.gz QVSCKKHLTLKYSM-UHFFFAOYSA-N 0 0 353.469 2.964 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000021597969 507260675 /nfs/dbraw/zinc/26/06/75/507260675.db2.gz DSAFVFMJFYUGOM-UHFFFAOYSA-N 0 0 363.417 2.982 40 30 FFEBRN C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1 ZINC000222772307 509322646 /nfs/dbraw/zinc/32/26/46/509322646.db2.gz CRRWTBHBHPQASZ-KRWDZBQOSA-N 0 0 352.434 2.785 40 30 FFEBRN COc1ccc(NC(=O)[C@](C)(C#N)c2ccccc2)cc1C(=O)N(C)C ZINC000225960716 509392864 /nfs/dbraw/zinc/39/28/64/509392864.db2.gz OCZFASJRJVFZTF-HXUWFJFHSA-N 0 0 351.406 2.817 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000242548248 509846900 /nfs/dbraw/zinc/84/69/00/509846900.db2.gz LFFVDKQMSSURFX-ZHALLVOQSA-N 0 0 373.405 2.838 40 30 FFEBRN CCc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000409025152 513097464 /nfs/dbraw/zinc/09/74/64/513097464.db2.gz MSKFBDRPISNMDQ-UHFFFAOYSA-N 0 0 371.462 2.720 40 30 FFEBRN COc1cc(/C=C2\C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccccc1 ZINC000409086747 513098234 /nfs/dbraw/zinc/09/82/34/513098234.db2.gz AZLCKAXGIZKPMJ-GDNBJRDFSA-N 0 0 373.386 2.779 40 30 FFEBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC#N)c3ccccc23)C1=O ZINC000409072177 513098350 /nfs/dbraw/zinc/09/83/50/513098350.db2.gz MGHBHDSDGLHZKU-ZRRZQRFHSA-N 0 0 369.402 2.763 40 30 FFEBRN O=C(COc1ccc(/C=N\c2ccc([N+](=O)[O-])cc2)cc1)N1CCOCC1 ZINC000409240300 513101182 /nfs/dbraw/zinc/10/11/82/513101182.db2.gz GJHYQDJQCHADLV-MOSHPQCFSA-N 0 0 369.377 2.583 40 30 FFEBRN C=CCNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O ZINC000409381258 513101680 /nfs/dbraw/zinc/10/16/80/513101680.db2.gz LETLKTYTJRNQHD-UHFFFAOYSA-N 0 0 371.673 2.715 40 30 FFEBRN Cc1cc(C)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1C#N ZINC000409412720 513102214 /nfs/dbraw/zinc/10/22/14/513102214.db2.gz ZLJFADPDYIIBCD-UHFFFAOYSA-N 0 0 360.211 2.738 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](Oc2ccccn2)CS3)c1 ZINC000575404685 518212584 /nfs/dbraw/zinc/21/25/84/518212584.db2.gz UIZTWHPAQZGIJR-INIZCTEOSA-N 0 0 351.431 2.732 40 30 FFEBRN Cc1[nH]c2c(nc(C(F)(F)F)c(C#N)c2N2CCOC(CO)C2)c1Cl ZINC001560403859 1076271308 /nfs/dbraw/zinc/27/13/08/1076271308.db2.gz ZBISNNLHBGHKKM-UHFFFAOYSA-N 0 0 373.742 2.776 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 ZINC000229774657 210178766 /nfs/dbraw/zinc/17/87/66/210178766.db2.gz BITFKDUCQOBZDL-RFDJNJKWSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN COC(=O)C[C@]1(O)C(=O)C=C(c2ccc(C)cc2)N1c1ccccc1OC ZINC000000904500 219339395 /nfs/dbraw/zinc/33/93/95/219339395.db2.gz ZGYYMHBGNOONEP-NRFANRHFSA-N 0 0 367.401 2.686 40 30 FFEBRN Cc1c(C#N)c(NC(=O)c2ccccc2F)sc1C(=O)N1CCOCC1 ZINC000000871332 219334756 /nfs/dbraw/zinc/33/47/56/219334756.db2.gz SXVGYMUZTHBKBX-UHFFFAOYSA-N 0 0 373.409 2.792 40 30 FFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 ZINC000032506874 211549287 /nfs/dbraw/zinc/54/92/87/211549287.db2.gz DARCDLGFGWROTN-LQBMZVQASA-N 0 0 366.508 2.643 40 30 FFEBRN O=C(/C(=C\N1CCCCC1)c1nnnn1-c1ccccc1)C(F)(F)F ZINC000016523744 211162724 /nfs/dbraw/zinc/16/27/24/211162724.db2.gz XTOJDIJXJOUFRO-ACCUITESSA-N 0 0 351.332 2.621 40 30 FFEBRN O=C1C=C[C@@H](Nc2ccccc2[N+](=O)[O-])[C@H]1Nc1ccccc1[N+](=O)[O-] ZINC000005487629 210623838 /nfs/dbraw/zinc/62/38/38/210623838.db2.gz AXTFFAGFVLSOTN-CXAGYDPISA-N 0 0 354.322 2.903 40 30 FFEBRN COc1ccc(O)c(/C=N/N=C2/NC(=O)/C(=C\c3ccccc3)S2)c1 ZINC000059488908 221126625 /nfs/dbraw/zinc/12/66/25/221126625.db2.gz ACVTZABKXXSFDP-HVWAQGSWSA-N 0 0 353.403 2.995 40 30 FFEBRN CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1 ZINC000070462142 132302702 /nfs/dbraw/zinc/30/27/02/132302702.db2.gz NWGVMFDBJAZHPP-UHFFFAOYSA-N 0 0 364.449 2.890 40 30 FFEBRN CCCOc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1 ZINC000070462145 132302718 /nfs/dbraw/zinc/30/27/18/132302718.db2.gz TUCUSKIHGYJDOA-UHFFFAOYSA-N 0 0 364.449 2.892 40 30 FFEBRN N#Cc1cccc(C(=O)N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 ZINC000096161353 222061456 /nfs/dbraw/zinc/06/14/56/222061456.db2.gz ANNABBNGLPOJBQ-IBGZPJMESA-N 0 0 359.429 2.694 40 30 FFEBRN NC(=S)N/N=C/c1nc2c(ccc3ncccc23)n1Cc1ccccc1 ZINC000103900138 222345385 /nfs/dbraw/zinc/34/53/85/222345385.db2.gz MKJZSJPUQVBQHG-SSDVNMTOSA-N 0 0 360.446 2.800 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C ZINC000101310630 222268554 /nfs/dbraw/zinc/26/85/54/222268554.db2.gz QQJIOFACVSBDBZ-UICBKRPASA-N 0 0 366.508 2.705 40 30 FFEBRN O=C1CNC(=O)c2cc(/N=C\c3cc(Br)ccc3O)ccc2N1 ZINC000104213872 222352741 /nfs/dbraw/zinc/35/27/41/222352741.db2.gz DULGNKARXGBTNR-WSVATBPTSA-N 0 0 374.194 2.587 40 30 FFEBRN C=CCNC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 ZINC000010332476 263364833 /nfs/dbraw/zinc/36/48/33/263364833.db2.gz IXYCXTGPTVFCEG-UHFFFAOYSA-N 0 0 358.463 2.877 40 30 FFEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(C)=O ZINC000012403672 263370694 /nfs/dbraw/zinc/37/06/94/263370694.db2.gz YUJVVIIATUFOBU-RQZCQDPDSA-N 0 0 374.309 2.883 40 30 FFEBRN C=CCSC1=NN(C)[C@@H]2NC3=C(C(=O)N12)C(C)(C)Cc1ccccc13 ZINC000032598485 506269478 /nfs/dbraw/zinc/26/94/78/506269478.db2.gz JFSFVIKIJJRXMU-KRWDZBQOSA-N 0 0 354.479 2.831 40 30 FFEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004758434 506393278 /nfs/dbraw/zinc/39/32/78/506393278.db2.gz AIFBIDNFLLKTLI-RSBWHNKUSA-N 0 0 364.457 2.757 40 30 in-vitro FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(F)cc2)cc1OC ZINC000005408815 506441353 /nfs/dbraw/zinc/44/13/53/506441353.db2.gz YIMNTXXYUHWJOM-MRXNPFEDSA-N 0 0 357.337 2.709 40 30 FFEBRN CC1CCC(NC(=O)CO/N=C/C(=O)Nc2ccc(F)cc2F)CC1 ZINC000040156689 506477095 /nfs/dbraw/zinc/47/70/95/506477095.db2.gz CJUWKDHUBZSHEA-AWQFTUOYSA-N 0 0 353.369 2.601 40 30 FFEBRN O=C1CCCC2=C1[C@H](c1ccco1)c1c(=O)[nH]c(N3CCCCC3)nc1N2 ZINC000022607094 507299480 /nfs/dbraw/zinc/29/94/80/507299480.db2.gz ALTRAKSOGLGBCF-INIZCTEOSA-N 0 0 366.421 2.918 40 30 FFEBRN CCOC(=O)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F ZINC000085388595 508305183 /nfs/dbraw/zinc/30/51/83/508305183.db2.gz USANMLTUTYOGDY-LBPRGKRZSA-N 0 0 354.346 2.975 40 30 FFEBRN N#C[C@@]1(N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218607631 509280222 /nfs/dbraw/zinc/28/02/22/509280222.db2.gz YSUXMOJVPFRMHW-HRCADAONSA-N 0 0 350.802 2.640 40 30 FFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1 ZINC000222772241 509322060 /nfs/dbraw/zinc/32/20/60/509322060.db2.gz CRRWTBHBHPQASZ-QGZVFWFLSA-N 0 0 352.434 2.785 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252514522 509847974 /nfs/dbraw/zinc/84/79/74/509847974.db2.gz CTHVNZYEIIDUDK-YQVWRLOYSA-N 0 0 355.415 2.699 40 30 FFEBRN CCOC(=O)Cn1c(C)c(C=NN2C(=S)N=NC2C)c2ccccc21 ZINC000408864744 513094890 /nfs/dbraw/zinc/09/48/90/513094890.db2.gz YXHTYXIBNGQZBO-GIJQJNRQSA-N 0 0 357.439 2.584 40 30 FFEBRN CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1O ZINC000408934247 513095522 /nfs/dbraw/zinc/09/55/22/513095522.db2.gz DGIKRUHTPNUKQX-RUDMXATFSA-N 0 0 373.146 2.712 40 30 FFEBRN CC(C)Oc1cc(N(C)C)ccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409361895 513101669 /nfs/dbraw/zinc/10/16/69/513101669.db2.gz QZYQDASNUNKYJO-UHFFFAOYSA-N 0 0 366.421 2.838 40 30 FFEBRN C=CCOc1cc(N(C)C)ccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409357473 513101821 /nfs/dbraw/zinc/10/18/21/513101821.db2.gz JEFDHCSCMQARJZ-UHFFFAOYSA-N 0 0 364.405 2.615 40 30 FFEBRN CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC ZINC000409354426 513101847 /nfs/dbraw/zinc/10/18/47/513101847.db2.gz FHWORPSLCRRUNO-UHFFFAOYSA-N 0 0 353.378 2.782 40 30 FFEBRN Cc1cc(C)n(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c1C#N ZINC000409412630 513102275 /nfs/dbraw/zinc/10/22/75/513102275.db2.gz YULFJVKUKDGRRP-UHFFFAOYSA-N 0 0 360.757 2.537 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)C[C@H](OCc2ccccn2)CCO3)c1 ZINC000575404220 518212578 /nfs/dbraw/zinc/21/25/78/518212578.db2.gz LZMGTDMCRMKPSJ-LJQANCHMSA-N 0 0 363.417 2.544 40 30 FFEBRN C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000006303662 518885706 /nfs/dbraw/zinc/88/57/06/518885706.db2.gz SVQUSOYDTKWTOF-UHFFFAOYSA-N 0 0 370.902 2.966 40 30 FFEBRN CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(CC)CC1 ZINC000003195359 520396126 /nfs/dbraw/zinc/39/61/26/520396126.db2.gz BGBYVELLXCYFBF-HMMYKYKNSA-N 0 0 373.284 2.919 40 30 FFEBRN CCOC1=C(N2CCCCC2)C(=O)C(OCC)=C(N2CCCCC2)C1=O ZINC000255189496 521637898 /nfs/dbraw/zinc/63/78/98/521637898.db2.gz QFLSOJLQHYPJGL-UHFFFAOYSA-N 0 0 362.470 2.606 40 30 FFEBRN O=C(COc1ccccc1F)/N=C1\N=C2N=CC=CN2Cc2ccccc21 ZINC000102942220 526989991 /nfs/dbraw/zinc/98/99/91/526989991.db2.gz RHQOWXFTURWDOV-NMWGTECJSA-N 0 0 362.364 2.948 40 30 FFEBRN CN(C)/C=C/C(=O)c1cn(S(=O)(=O)c2ccccc2)c2cnccc12 ZINC000498045229 571270600 /nfs/dbraw/zinc/27/06/00/571270600.db2.gz HAMARJLNHWBALT-PKNBQFBNSA-N 0 0 355.419 2.531 40 30 FFEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000016083323 210146515 /nfs/dbraw/zinc/14/65/15/210146515.db2.gz PYRSQJMSOAOAIS-UHFFFAOYSA-N 0 0 362.407 2.980 40 30 FFEBRN C=CCn1c2cc(C)sc2c2cnn(CC(=O)N(CC)CC)c(=O)c21 ZINC000012113495 210139614 /nfs/dbraw/zinc/13/96/14/210139614.db2.gz OSTKEIDBFPXGQI-UHFFFAOYSA-N 0 0 358.467 2.776 40 30 FFEBRN C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)c1ccc3c(c1)OCO3)C2 ZINC000096039675 210094177 /nfs/dbraw/zinc/09/41/77/210094177.db2.gz VWKRNTXDXNMMSX-UYAOXDASSA-N 0 0 359.422 2.629 40 30 FFEBRN C=CCN(c1ccc(C(=O)NCC2CCCCC2)cc1)S(C)(=O)=O ZINC000223925117 222800764 /nfs/dbraw/zinc/80/07/64/222800764.db2.gz KBMQCIJXZQWEGN-UHFFFAOYSA-N 0 0 350.484 2.949 40 30 FFEBRN COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(Oc4ccccc4)c3)[C@]21C#N ZINC000019858583 211260542 /nfs/dbraw/zinc/26/05/42/211260542.db2.gz XVNXFLCFBRUWDE-MISYRCLQSA-N 0 0 374.400 2.913 40 30 FFEBRN CC(C)(C)OC(=O)C1=C(N)N(Cc2ccccc2)[C@]2(C)C=CC(=O)C=C12 ZINC000001857065 210372423 /nfs/dbraw/zinc/37/24/23/210372423.db2.gz GHDPQASUEGDVNY-OAQYLSRUSA-N 0 0 352.434 2.838 40 30 FFEBRN Cc1ccc(CN2C[C@H]3CN(C(=O)c4ccc(C#N)cc4)CCN3C2=O)cc1 ZINC000096269095 222107581 /nfs/dbraw/zinc/10/75/81/222107581.db2.gz IYGMAXSELWILNT-HXUWFJFHSA-N 0 0 374.444 2.629 40 30 biogenic,in-vitro FFEBRN CCOC(=O)c1c2c(sc1N=NC(C(C)=O)C(=O)OCC)CCCC2 ZINC000100206165 222238860 /nfs/dbraw/zinc/23/88/60/222238860.db2.gz KSUMQUCXGNUEKT-NBVRZTHBSA-N 0 0 366.439 2.724 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101311996 222269228 /nfs/dbraw/zinc/26/92/28/222269228.db2.gz IIJHTVDNQDWORU-HJUNTIBCSA-N 0 0 366.508 2.643 40 30 FFEBRN COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(OC)cc2OC)c1 ZINC000005408840 263340907 /nfs/dbraw/zinc/34/09/07/263340907.db2.gz JGRNGXSCNRRJQZ-KRWDZBQOSA-N 0 0 369.373 2.578 40 30 FFEBRN COc1cccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000005408839 263341014 /nfs/dbraw/zinc/34/10/14/263341014.db2.gz UXGUXRNQLSPAAI-KRWDZBQOSA-N 0 0 369.373 2.578 40 30 FFEBRN CC(C)=C1C[C@H]2[C@](C)(CC[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@]2(C)O)CC1=O ZINC000031165561 263391131 /nfs/dbraw/zinc/39/11/31/263391131.db2.gz COBSHSDADSYWJI-XWXKYUBVSA-N 0 0 350.455 2.942 40 30 biogenic,in-vitro FFEBRN COC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(-c2ccc(C#N)cc2)o1 ZINC000001347327 506258085 /nfs/dbraw/zinc/25/80/85/506258085.db2.gz UTBDXPAGVJIFET-MRXNPFEDSA-N 0 0 353.403 2.784 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C ZINC000032506633 506259746 /nfs/dbraw/zinc/25/97/46/506259746.db2.gz UYVYPCMBXZHVQX-YTRIFDNDSA-N 0 0 366.508 2.787 40 30 FFEBRN CC1=NN(C(=O)c2ccncc2)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 ZINC000005296649 506434359 /nfs/dbraw/zinc/43/43/59/506434359.db2.gz ODXKZCVWHIYSEH-JTQLQIEISA-N 0 0 373.228 2.825 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005445566 506443137 /nfs/dbraw/zinc/44/31/37/506443137.db2.gz JNBUMAHXBOHFGT-QGZVFWFLSA-N 0 0 369.348 2.577 40 30 FFEBRN CC(C)n1cnc2c1[C@@H](C(=O)NCCC#N)N(Cc1ccccc1)CC2 ZINC000096037545 508203078 /nfs/dbraw/zinc/20/30/78/508203078.db2.gz ZCTQLDAOYFZIQB-IBGZPJMESA-N 0 0 351.454 2.593 40 30 FFEBRN N#CCCNC(=O)c1nc(-c2cn(Cc3ccccc3)cn2)n2ccccc12 ZINC000096037957 508203207 /nfs/dbraw/zinc/20/32/07/508203207.db2.gz HWWFEGBNEOOGHO-UHFFFAOYSA-N 0 0 370.416 2.890 40 30 FFEBRN N#Cc1cccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)c1 ZINC000223040870 509328734 /nfs/dbraw/zinc/32/87/34/509328734.db2.gz AIOGLNXZLIKURJ-UHFFFAOYSA-N 0 0 350.403 2.759 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 ZINC000245228718 509884831 /nfs/dbraw/zinc/88/48/31/509884831.db2.gz DARCDLGFGWROTN-PIYAOJSRSA-N 0 0 366.508 2.643 40 30 FFEBRN CS(=O)(=O)[C@@H]1CCCN(C(=O)NCCOC2CCCCCC2)CC1 ZINC000328720721 511920959 /nfs/dbraw/zinc/92/09/59/511920959.db2.gz QSPKQZJEIKEIDM-MRXNPFEDSA-N 0 0 360.520 2.539 40 30 FFEBRN CC(=O)Nc1ccc(Nc2cc(C(F)(F)F)nc(NCCO)n2)cc1 ZINC000329049568 511973486 /nfs/dbraw/zinc/97/34/86/511973486.db2.gz UQHUBKZORPJGON-UHFFFAOYSA-N 0 0 355.320 2.673 40 30 FFEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OCC(N)=O)c3)S2)cc1 ZINC000408533105 513085579 /nfs/dbraw/zinc/08/55/79/513085579.db2.gz PTQHJNDEEMPBDT-YBEGLDIGSA-N 0 0 367.430 2.751 40 30 FFEBRN O=C(Cn1cc(/C=N\c2ccc(O)cc2)c2ccccc21)N1CCOCC1 ZINC000408846491 513094833 /nfs/dbraw/zinc/09/48/33/513094833.db2.gz KCQXSWVBFVPMAN-XKZIYDEJSA-N 0 0 363.417 2.956 40 30 FFEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCCC ZINC000409071521 513098695 /nfs/dbraw/zinc/09/86/95/513098695.db2.gz GQZVZOLTNGNWCY-UHFFFAOYSA-N 0 0 374.462 2.517 40 30 FFEBRN C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCN(c2cccc3[nH]ccc32)CC1 ZINC000528026661 518051541 /nfs/dbraw/zinc/05/15/41/518051541.db2.gz QFIGUCJWAOZMEQ-KXBFYZLASA-N 0 0 354.454 2.591 40 30 FFEBRN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N(C)[C@@H]1CCCN(c2ccccc2)C1=O ZINC000574749017 519313803 /nfs/dbraw/zinc/31/38/03/519313803.db2.gz CUJWYVTXDRLSOF-QRQLOZEOSA-N 0 0 371.481 2.805 40 30 FFEBRN CCOC(=O)[C@@](C)(/C=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000017060718 521144692 /nfs/dbraw/zinc/14/46/92/521144692.db2.gz UPLAEZJRLOKVSO-QIYXJHPLSA-N 0 0 374.462 2.780 40 30 FFEBRN C[C@@H](C(=O)ON1C(=O)CCC1=O)c1ccc(C(=O)c2ccccc2)s1 ZINC000073279585 524305276 /nfs/dbraw/zinc/30/52/76/524305276.db2.gz LQDBIMGBVIWJJD-LLVKDONJSA-N 0 0 357.387 2.690 40 30 FFEBRN Cc1nc(N=NCc2c(O)ccc3ccccc32)cc(N2CCOCC2)n1 ZINC000005003243 526962226 /nfs/dbraw/zinc/96/22/26/526962226.db2.gz HAKHVYXCFCZASD-FYJGNVAPSA-N 0 0 363.421 2.926 40 30 FFEBRN CCN(CC)c1ccc(C=[NH+][N-]c2cc(N3CCOCC3)nc(C)n2)cc1 ZINC000005003238 535681607 /nfs/dbraw/zinc/68/16/07/535681607.db2.gz KOAIBIOZRAEORY-RCCKNPSSSA-N 0 0 368.485 2.914 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)[C@H](O)C[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]1C2 ZINC000514288082 560035602 /nfs/dbraw/zinc/03/56/02/560035602.db2.gz NJXOESIYMRITAI-SNRGXGIQSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN O=C(c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)N1CCC[C@H](O)C1 ZINC000012224584 210139581 /nfs/dbraw/zinc/13/95/81/210139581.db2.gz YJCYTNWQAJYHTN-NRFANRHFSA-N 0 0 371.440 2.869 40 30 FFEBRN C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000096229971 210095117 /nfs/dbraw/zinc/09/51/17/210095117.db2.gz XARBNWJBERAGCT-GOSISDBHSA-N 0 0 366.458 2.548 40 30 FFEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000222926856 222757782 /nfs/dbraw/zinc/75/77/82/222757782.db2.gz TWMIBEWVUDSOQB-MRXNPFEDSA-N 0 0 370.424 2.924 40 30 FFEBRN COC(=O)C[C@@]1(O)C(=O)C=C(c2ccc(C)cc2)N1c1ccccc1OC ZINC000000904503 219338910 /nfs/dbraw/zinc/33/89/10/219338910.db2.gz ZGYYMHBGNOONEP-OAQYLSRUSA-N 0 0 367.401 2.686 40 30 FFEBRN COc1ccc(/C=C/C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc1 ZINC000014607163 220126781 /nfs/dbraw/zinc/12/67/81/220126781.db2.gz SJIOIJJJARIJTQ-RMKNXTFCSA-N 0 0 374.404 2.811 40 30 FFEBRN O=C1N/C(=N\N=C/c2ccc3c(c2)OCO3)S/C1=C/c1ccc(O)cc1 ZINC000014920710 211104135 /nfs/dbraw/zinc/10/41/35/211104135.db2.gz LAEZKLSEBCXNFB-CCFWOGRNSA-N 0 0 367.386 2.715 40 30 FFEBRN CN(C)c1ccc(/C=N/NC(=S)N/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000001684984 210366069 /nfs/dbraw/zinc/36/60/69/210366069.db2.gz MBUQGKAMDXBKEA-KVVJQUGZSA-N 0 0 368.510 2.651 40 30 FFEBRN CO[C@H]1C=CC(=O)[C@@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)O1 ZINC000001589065 210359472 /nfs/dbraw/zinc/35/94/72/210359472.db2.gz BSMULYPUCAQMJS-RTBURBONSA-N 0 0 358.415 2.863 40 30 FFEBRN COC(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(OC)c2)c1 ZINC000001085239 210314245 /nfs/dbraw/zinc/31/42/45/210314245.db2.gz OKEMHDQTFXGFNF-VCHYOVAHSA-N 0 0 359.407 2.508 40 30 FFEBRN COc1cc(/C=N\c2ccc3c(c2)n(C)c(=O)n3C)ccc1OC(C)=O ZINC000100300747 222240312 /nfs/dbraw/zinc/24/03/12/222240312.db2.gz ZXUCIQYWBHIIME-JAIQZWGSSA-N 0 0 353.378 2.562 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 ZINC000101317410 222268639 /nfs/dbraw/zinc/26/86/39/222268639.db2.gz PPEPWAIYOHHOIV-LTUGMUNRSA-N 0 0 372.899 2.597 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C ZINC000101312876 222268915 /nfs/dbraw/zinc/26/89/15/222268915.db2.gz NKQUDKCPKGZFEQ-NHYXNVPJSA-N 0 0 366.508 2.705 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000101317256 222268997 /nfs/dbraw/zinc/26/89/97/222268997.db2.gz ULZMFLOMHBUJAE-BREGNPSQSA-N 0 0 372.899 2.742 40 30 FFEBRN C=C(CO)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000118918414 222513348 /nfs/dbraw/zinc/51/33/48/222513348.db2.gz FHMTWLTWUUIXDI-ZXYIWLIBSA-N 0 0 360.494 2.769 40 30 FFEBRN COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccccc2)CC1 ZINC000019771327 263375961 /nfs/dbraw/zinc/37/59/61/263375961.db2.gz ISEYRRUPUMHJJR-PXLXIMEGSA-N 0 0 369.465 2.864 40 30 FFEBRN COC(=O)COc1ccccc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000409056319 263521576 /nfs/dbraw/zinc/52/15/76/263521576.db2.gz COKLCLBGPNLGFB-YBFXNURJSA-N 0 0 368.418 2.668 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)cc(OCC)c2O)C1=O ZINC000409148611 263534187 /nfs/dbraw/zinc/53/41/87/263534187.db2.gz YULUURYCFOGIBN-YRNVUSSQSA-N 0 0 367.199 2.632 40 30 FFEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1F ZINC000409359776 263551511 /nfs/dbraw/zinc/55/15/11/263551511.db2.gz YCEVOWCDLHGBGM-UHFFFAOYSA-N 0 0 352.369 2.724 40 30 FFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C ZINC000032506680 506260314 /nfs/dbraw/zinc/26/03/14/506260314.db2.gz YAIUEQOOISCNKR-ZZSRJQSASA-N 0 0 366.508 2.643 40 30 FFEBRN C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000005408903 506441436 /nfs/dbraw/zinc/44/14/36/506441436.db2.gz LLSZTKOMAXZZBA-BDJLRTHQSA-N 0 0 372.808 2.694 40 30 FFEBRN C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005800239 506457722 /nfs/dbraw/zinc/45/77/22/506457722.db2.gz HSZXRSVFPWWVTD-YVEFUNNKSA-N 0 0 355.365 2.785 40 30 FFEBRN Cc1c(Br)cc(/C=N/NC(N)=S)cc1Br ZINC000006469991 506484381 /nfs/dbraw/zinc/48/43/81/506484381.db2.gz LVNBCDXASYFBEV-YIXHJXPBSA-N 0 0 351.067 2.687 40 30 FFEBRN N#Cc1cnc(SCC(=O)Nc2cccc(Cl)c2Cl)nc1N ZINC000007045650 506528509 /nfs/dbraw/zinc/52/85/09/506528509.db2.gz CUCQHNUPYXRQNS-UHFFFAOYSA-N 0 0 354.222 2.968 40 30 FFEBRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000118929731 508692303 /nfs/dbraw/zinc/69/23/03/508692303.db2.gz VZDIQCCVBGYEMW-RDBYQEMSSA-N 0 0 374.452 2.843 40 30 FFEBRN COC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218093304 509274597 /nfs/dbraw/zinc/27/45/97/509274597.db2.gz LHANWPREMRHUET-GBESFXJTSA-N 0 0 357.431 2.791 40 30 FFEBRN N#Cc1ccc(OCC(=O)C2CCOCC2)c(I)c1 ZINC000281226552 511766324 /nfs/dbraw/zinc/76/63/24/511766324.db2.gz OUSNCXKBAKQNQT-UHFFFAOYSA-N 0 0 371.174 2.537 40 30 FFEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)cc1 ZINC000408618494 513089767 /nfs/dbraw/zinc/08/97/67/513089767.db2.gz KPDDBGKZVSDBOC-UHFFFAOYSA-N 0 0 374.462 2.965 40 30 FFEBRN COc1c(C=C2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408718197 513092488 /nfs/dbraw/zinc/09/24/88/513092488.db2.gz AAJNXWQKBJJUIO-UHFFFAOYSA-N 0 0 354.274 2.974 40 30 FFEBRN C#CCN(C(=O)NC(=S)c1ccccc1)c1ccc(C(=O)OC)cc1 ZINC000408732390 513092969 /nfs/dbraw/zinc/09/29/69/513092969.db2.gz QMXNZZISAUGXKZ-UHFFFAOYSA-N 0 0 352.415 2.998 40 30 FFEBRN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC#N)C1=O ZINC000409011479 513097564 /nfs/dbraw/zinc/09/75/64/513097564.db2.gz NLKXWRSNWLXBSC-ZTMOJVSCSA-N 0 0 360.391 2.577 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)c(OC)cc2Br)C1=O ZINC000409125353 513099272 /nfs/dbraw/zinc/09/92/72/513099272.db2.gz NDIMNEYWULUDOL-IZZDOVSWSA-N 0 0 367.199 2.545 40 30 FFEBRN COCc1cc(C)n(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c1C#N ZINC000409411572 513102586 /nfs/dbraw/zinc/10/25/86/513102586.db2.gz JNDKUCLPKDLMIS-UHFFFAOYSA-N 0 0 363.776 2.606 40 30 FFEBRN C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224856081 518808482 /nfs/dbraw/zinc/80/84/82/518808482.db2.gz SQKJHDWBENOMPA-UHFFFAOYSA-N 0 0 361.419 2.863 40 30 FFEBRN C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1 ZINC000224852976 518818504 /nfs/dbraw/zinc/81/85/04/518818504.db2.gz CDQAZUKUKIMVIK-UHFFFAOYSA-N 0 0 361.419 2.863 40 30 FFEBRN CNc1nc(C(F)(F)F)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000328958424 524038897 /nfs/dbraw/zinc/03/88/97/524038897.db2.gz ANXIZAYSGNVWMK-UHFFFAOYSA-N 0 0 355.217 2.954 40 30 FFEBRN C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000096229965 210095101 /nfs/dbraw/zinc/09/51/01/210095101.db2.gz WMJHLYLMMCQOIA-LJQANCHMSA-N 0 0 362.495 2.550 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Cl)cc1Cl)OC ZINC000000813461 219324246 /nfs/dbraw/zinc/32/42/46/219324246.db2.gz IURHACWLYWHDPD-AWEZNQCLSA-N 0 0 374.220 2.897 40 30 FFEBRN CC1=C2[C@H]3OC(=O)[C@@H](CN4C[C@H](C)O[C@@H](C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O ZINC000036493790 211667910 /nfs/dbraw/zinc/66/79/10/211667910.db2.gz GDXMPYQBACNJOM-CSJUTHJNSA-N 0 0 359.466 2.509 40 30 FFEBRN O=C(O/N=C1/c2ccccc2N(C(=O)c2ccco2)C1=O)c1ccco1 ZINC000002293568 210388913 /nfs/dbraw/zinc/38/89/13/210388913.db2.gz RYXYUHJAVWKCQX-CYVLTUHYSA-N 0 0 350.286 2.621 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1 ZINC000066088076 221240451 /nfs/dbraw/zinc/24/04/51/221240451.db2.gz KFYPEPHDHSOIPQ-HNNXBMFYSA-N 0 0 359.403 2.678 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C ZINC000101310625 222268663 /nfs/dbraw/zinc/26/86/63/222268663.db2.gz QQJIOFACVSBDBZ-YTRIFDNDSA-N 0 0 366.508 2.705 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C ZINC000101312883 222268739 /nfs/dbraw/zinc/26/87/39/222268739.db2.gz NKQUDKCPKGZFEQ-WPIBOPBSSA-N 0 0 366.508 2.705 40 30 FFEBRN Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312345 222269206 /nfs/dbraw/zinc/26/92/06/222269206.db2.gz GQXSFVCKKRVXRC-KRGDBVFUSA-N 0 0 366.508 2.643 40 30 FFEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Cl)c1 ZINC000409146843 263533122 /nfs/dbraw/zinc/53/31/22/263533122.db2.gz LMIMHLANXJGKCR-AWEZNQCLSA-N 0 0 363.797 2.813 40 30 FFEBRN CC(C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409340658 263549108 /nfs/dbraw/zinc/54/91/08/263549108.db2.gz AHIHYWNOHWOSTK-UHFFFAOYSA-N 0 0 368.349 2.680 40 30 FFEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1 ZINC000032506221 506260814 /nfs/dbraw/zinc/26/08/14/506260814.db2.gz CKUCNCSPEPZPDZ-NHYXNVPJSA-N 0 0 366.508 2.724 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1cccs1)OCO3 ZINC000035311316 506378132 /nfs/dbraw/zinc/37/81/32/506378132.db2.gz GRXQBSGVHRJYBI-UHFFFAOYSA-N 0 0 366.402 2.739 40 30 FFEBRN CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@@H]1c1ccccc1 ZINC000004566126 506383649 /nfs/dbraw/zinc/38/36/49/506383649.db2.gz LOACLDDBDOFPHY-LLMJNHHCSA-N 0 0 363.413 2.950 40 30 FFEBRN O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(Br)cc1)C31CC1 ZINC000005023948 506415764 /nfs/dbraw/zinc/41/57/64/506415764.db2.gz QMTDZAVNWVAJSX-BHPARCMQSA-N 0 0 371.234 2.980 40 30 FFEBRN CCOC(=O)CC[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F ZINC000085388598 508304793 /nfs/dbraw/zinc/30/47/93/508304793.db2.gz USANMLTUTYOGDY-GFCCVEGCSA-N 0 0 354.346 2.975 40 30 FFEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000223736840 509347358 /nfs/dbraw/zinc/34/73/58/509347358.db2.gz GWFJYXFCLHDAQS-UHFFFAOYSA-N 0 0 362.407 2.980 40 30 FFEBRN N#CC1(c2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)CC1 ZINC000225875043 509391215 /nfs/dbraw/zinc/39/12/15/509391215.db2.gz DXPFRQBUZPHOFB-UHFFFAOYSA-N 0 0 359.385 2.867 40 30 FFEBRN COC(=O)c1cc(NC(=O)[C@@](C)(C#N)c2ccc(Cl)cc2)cnc1OC ZINC000225961195 509392675 /nfs/dbraw/zinc/39/26/75/509392675.db2.gz UJGXXWAGCNBXIB-SFHVURJKSA-N 0 0 373.796 2.950 40 30 FFEBRN CCOC(=O)Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 ZINC000408750784 513092992 /nfs/dbraw/zinc/09/29/92/513092992.db2.gz RQCVFCLKXWWACF-UKWGHVSLSA-N 0 0 367.365 2.954 40 30 FFEBRN C/N=C1/S/C(=C/c2cc(Br)c(OC)cc2OC)C(=O)N1C ZINC000408928896 513095701 /nfs/dbraw/zinc/09/57/01/513095701.db2.gz FTBKMGABNWBVOO-VQGSKFNHSA-N 0 0 371.256 2.998 40 30 FFEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1 ZINC000409098165 513098595 /nfs/dbraw/zinc/09/85/95/513098595.db2.gz NSSKERFXSWHAPG-XNTDXEJSSA-N 0 0 359.403 2.687 40 30 FFEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000409291091 513100939 /nfs/dbraw/zinc/10/09/39/513100939.db2.gz OOMLQANGWXEPPY-UHFFFAOYSA-N 0 0 374.194 2.761 40 30 FFEBRN C=CCNC(=O)c1ccc(CN(CC=C)S(=O)(=O)c2ccccc2)cc1 ZINC000224467771 518933354 /nfs/dbraw/zinc/93/33/54/518933354.db2.gz VBPCXKHDNJKNDX-UHFFFAOYSA-N 0 0 370.474 2.979 40 30 FFEBRN C=CCOc1ccc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 ZINC000224832543 519039370 /nfs/dbraw/zinc/03/93/70/519039370.db2.gz UUCVJSLVQBTVEQ-SFHVURJKSA-N 0 0 374.462 2.823 40 30 FFEBRN CCOC(=O)[C@@](C)(/C=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000001557339 521144240 /nfs/dbraw/zinc/14/42/40/521144240.db2.gz UPLAEZJRLOKVSO-XPFMCRKWSA-N 0 0 374.462 2.780 40 30 FFEBRN CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@H]1CC(=O)N(C)CC#N ZINC000005413700 523242103 /nfs/dbraw/zinc/24/21/03/523242103.db2.gz MIYCMDKFDHTAAQ-HOTGVXAUSA-N 0 0 372.469 2.947 40 30 biogenic,in-vitro FFEBRN C=CCOC(=O)c1nnc2c(-c3ccc(F)cc3)c(COC)nn2c1C ZINC000040372731 210045022 /nfs/dbraw/zinc/04/50/22/210045022.db2.gz FBAOYUYBIHCDMT-UHFFFAOYSA-N 0 0 356.357 2.728 40 30 FFEBRN COc1ccc2nc(SCC(=O)Nc3nonc3C)c(C#N)cc2c1 ZINC000001354649 219398353 /nfs/dbraw/zinc/39/83/53/219398353.db2.gz LFPJGPRDXOXXAU-UHFFFAOYSA-N 0 0 355.379 2.537 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000089212826 212030691 /nfs/dbraw/zinc/03/06/91/212030691.db2.gz HTWOQLOVFJMCEU-OAHLLOKOSA-N 0 0 350.440 2.731 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C ZINC000032506630 211549484 /nfs/dbraw/zinc/54/94/84/211549484.db2.gz UYVYPCMBXZHVQX-WPIBOPBSSA-N 0 0 366.508 2.787 40 30 FFEBRN N#Cc1c2c(sc1NC(=O)[C@@H]1CC(c3ccccc3O)=NO1)CCC2 ZINC000013123886 211024836 /nfs/dbraw/zinc/02/48/36/211024836.db2.gz OIYIIBRONOKKIA-HNNXBMFYSA-N 0 0 353.403 2.946 40 30 aggregator FFEBRN CCCCCS(=O)(=O)OCCCCOS(=O)(=O)CCCCC ZINC000100315353 222241975 /nfs/dbraw/zinc/24/19/75/222241975.db2.gz FFHSFMQKJSCHEP-UHFFFAOYSA-N 0 0 358.522 2.840 40 30 FFEBRN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000103090905 222321240 /nfs/dbraw/zinc/32/12/40/222321240.db2.gz GTTYTSMXEOJSSD-COQDENBGSA-N 0 0 364.445 2.818 40 30 FFEBRN N#Cc1nc(Cc2ccccc2)oc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000138162479 222545908 /nfs/dbraw/zinc/54/59/08/222545908.db2.gz JEGRMYOGXQRVHB-DLBZAZTESA-N 0 0 372.428 2.922 40 30 FFEBRN C=CCNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 ZINC000010369635 263365406 /nfs/dbraw/zinc/36/54/06/263365406.db2.gz OVVGZYUOAWBORY-UHFFFAOYSA-N 0 0 362.426 2.708 40 30 FFEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409147611 263533021 /nfs/dbraw/zinc/53/30/21/263533021.db2.gz YDGMCDUQSWURQX-OVCLIPMQSA-N 0 0 361.270 2.866 40 30 FFEBRN COCCNC(=S)NCCCNc1nc2cc(C)c(C)cc2cc1C#N ZINC000004937094 506407280 /nfs/dbraw/zinc/40/72/80/506407280.db2.gz YTIUHSUTECGOHP-UHFFFAOYSA-N 0 0 371.510 2.636 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)ccc1OC)CC(=O)N2 ZINC000004944331 506408211 /nfs/dbraw/zinc/40/82/11/506408211.db2.gz VFJWOMURNVFOPH-GFCCVEGCSA-N 0 0 373.434 2.539 40 30 FFEBRN COc1cc(/C=C2\CN(C3CCCCC3)C(=O)C2=O)ccc1OC(C)=O ZINC000005726399 506454197 /nfs/dbraw/zinc/45/41/97/506454197.db2.gz FXRAXYDWFINRBG-XNTDXEJSSA-N 0 0 357.406 2.748 40 30 FFEBRN CCCN1c2ccccc2/C(=N\NC(=S)NCc2ccccc2)C1=O ZINC000006879404 506513831 /nfs/dbraw/zinc/51/38/31/506513831.db2.gz FCGFXGBYAMCYCZ-HEHNFIMWSA-N 0 0 352.463 2.812 40 30 FFEBRN CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000054229198 506520012 /nfs/dbraw/zinc/52/00/12/506520012.db2.gz QNCRVKAWFLSSIG-UHFFFAOYSA-N 0 0 357.435 2.516 40 30 FFEBRN O=C(/C=C/c1cccc(OCc2ccccc2)c1)ON1C(=O)CCC1=O ZINC000097940131 508230442 /nfs/dbraw/zinc/23/04/42/508230442.db2.gz NJOCLIDJWWTODR-FMIVXFBMSA-N 0 0 351.358 2.886 40 30 FFEBRN COc1cccc(N2CCO[C@H]2c2cn(Cc3ccccc3C#N)nn2)c1 ZINC000216765223 509263395 /nfs/dbraw/zinc/26/33/95/509263395.db2.gz FILGAASXYYEQGW-FQEVSTJZSA-N 0 0 361.405 2.742 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218370203 509277143 /nfs/dbraw/zinc/27/71/43/509277143.db2.gz ICDOBAHSDXGFIS-JENIJYKNSA-N 0 0 373.405 2.838 40 30 FFEBRN C=CCOc1cccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1 ZINC000222415083 509315883 /nfs/dbraw/zinc/31/58/83/509315883.db2.gz WUYNCOAYVIVXEW-UHFFFAOYSA-N 0 0 360.435 2.900 40 30 FFEBRN O=C[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000225641983 509381910 /nfs/dbraw/zinc/38/19/10/509381910.db2.gz XFKTYRPAPSMLMI-IAOVAPTHSA-N 0 0 364.806 2.824 40 30 FFEBRN Cc1cc(Br)c(-c2ccc(C=Nn3nnnc3N)o2)cc1C ZINC000254440157 509905514 /nfs/dbraw/zinc/90/55/14/509905514.db2.gz FLNWPSCFNUOIOA-UHFFFAOYSA-N 0 0 361.203 2.777 40 30 FFEBRN N#Cc1ccccc1CO/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408596610 513088494 /nfs/dbraw/zinc/08/84/94/513088494.db2.gz SDSGEZHZDHVBEF-BKUYFWCQSA-N 0 0 366.377 2.854 40 30 FFEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(I)o2)nc1 ZINC000408748676 513092745 /nfs/dbraw/zinc/09/27/45/513092745.db2.gz BQWGMYKFMVCODW-MLPAPPSSSA-N 0 0 358.095 2.633 40 30 FFEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2O)S1 ZINC000409078633 513098601 /nfs/dbraw/zinc/09/86/01/513098601.db2.gz HRZCJDDFAVTODN-RAXLEYEMSA-N 0 0 361.419 2.740 40 30 FFEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)cc2)C1=O ZINC000409079702 513098789 /nfs/dbraw/zinc/09/87/89/513098789.db2.gz LWJPGVWHEWELPV-RAXLEYEMSA-N 0 0 361.419 2.653 40 30 FFEBRN Cn1cnc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c1 ZINC000585293491 518556483 /nfs/dbraw/zinc/55/64/83/518556483.db2.gz ICNZGPKHEHTHLE-MRXNPFEDSA-N 0 0 365.466 2.646 40 30 FFEBRN C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224754472 518816940 /nfs/dbraw/zinc/81/69/40/518816940.db2.gz SSMOGXDILFXYFF-UHFFFAOYSA-N 0 0 363.351 2.884 40 30 FFEBRN C=CCNC(=O)c1ccc(N(CC=C)S(=O)(=O)c2ccccc2)cc1 ZINC000224367981 518933977 /nfs/dbraw/zinc/93/39/77/518933977.db2.gz JZFJLMJCBJRDEZ-UHFFFAOYSA-N 0 0 356.447 2.984 40 30 FFEBRN COc1cc(N(CCC#N)CCC#N)ccc1C=C1SC(=S)NC1=O ZINC000001652383 522621914 /nfs/dbraw/zinc/62/19/14/522621914.db2.gz UFTPGSRNSYAVIA-GDNBJRDFSA-N 0 0 372.475 2.818 40 30 FFEBRN O=C(ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)c1cccnc1 ZINC000138831211 996815810 /nfs/dbraw/zinc/81/58/10/996815810.db2.gz GMYXHIZYTIAAJD-UHFFFAOYSA-N 0 0 363.285 2.511 40 30 FFEBRN O=C1c2cccc([N+](=O)[O-])c2C(=O)C(Br)=C1Br ZINC000196150175 999983525 /nfs/dbraw/zinc/98/35/25/999983525.db2.gz YQGBOEPJAJXYOA-UHFFFAOYSA-N 0 0 360.945 2.975 40 30 FFEBRN O=C1Nc2ccc(F)cc2[C@@H]1CCNC=C1C(=O)Oc2ccccc2C1=O ZINC001547200861 1071932011 /nfs/dbraw/zinc/93/20/11/1071932011.db2.gz LVXMVFJXWPYKDV-XBUHWIKASA-N 0 0 366.348 2.527 40 30 FFEBRN C=CCN1CCOC2(CCN(C(=O)c3csnn3)CC2)c2ccccc21 ZINC000096243961 210093857 /nfs/dbraw/zinc/09/38/57/210093857.db2.gz ROSQHFFHUIXEAL-UHFFFAOYSA-N 0 0 370.478 2.692 40 30 FFEBRN N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@H]3COCC2CCCC2)c1 ZINC000306132381 210053426 /nfs/dbraw/zinc/05/34/26/210053426.db2.gz LGZVIFVGXJYZEO-IBGZPJMESA-N 0 0 354.450 2.996 40 30 FFEBRN C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OC ZINC000041078376 210043587 /nfs/dbraw/zinc/04/35/87/210043587.db2.gz OEZDFCPFRFSGEJ-UCOZLTMUSA-N 0 0 353.378 2.883 40 30 FFEBRN COc1ccc(-n2ncc3c2ncn(Cc2ccc(C#N)cc2)c3=O)cc1 ZINC000001330726 219396383 /nfs/dbraw/zinc/39/63/83/219396383.db2.gz YRHUJDFHXKUOAM-UHFFFAOYSA-N 0 0 357.373 2.511 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2ccccc2C#N)C1 ZINC000089212830 212029115 /nfs/dbraw/zinc/02/91/15/212029115.db2.gz XAAPNAMVRJYHQW-AWEZNQCLSA-N 0 0 350.440 2.731 40 30 FFEBRN CCS(=O)(=O)c1ccc(/C=C/C=N\NC(=S)NCC(C)C)cc1 ZINC000008652303 210793350 /nfs/dbraw/zinc/79/33/50/210793350.db2.gz GAJGXBYKZDADFJ-CJCPEHGCSA-N 0 0 353.513 2.599 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2ccccc2F)CC1 ZINC000020139113 220314667 /nfs/dbraw/zinc/31/46/67/220314667.db2.gz AVDCIPOIHIYWPD-LJQANCHMSA-N 0 0 370.476 2.820 40 30 FFEBRN C=CCNC(=S)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 ZINC000223920059 132247257 /nfs/dbraw/zinc/24/72/57/132247257.db2.gz MLYZNWVPBKZIMG-UHFFFAOYSA-N 0 0 353.495 2.881 40 30 FFEBRN N#CCOc1ccc(-c2ccnc3nc(N4CCCCC4)[nH]c(=O)c23)cc1 ZINC000019819845 132892846 /nfs/dbraw/zinc/89/28/46/132892846.db2.gz GLSGITHTHWSDIW-UHFFFAOYSA-N 0 0 361.405 2.878 40 30 FFEBRN N#Cc1ccc(OC[C@@H]2Cn3cncc3CN(Cc3ccccc3)C2)nc1 ZINC000096209812 222079242 /nfs/dbraw/zinc/07/92/42/222079242.db2.gz MHQHUODZLVTKJI-IBGZPJMESA-N 0 0 359.433 2.861 40 30 FFEBRN COc1cc(/C=N/N=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O ZINC000006661298 263346314 /nfs/dbraw/zinc/34/63/14/263346314.db2.gz YARKTHNUMGKMGS-KFSYKRRRSA-N 0 0 360.366 2.585 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2C)c1 ZINC000408558757 263470390 /nfs/dbraw/zinc/47/03/90/263470390.db2.gz SUOWKWYSYGAFAA-UHFFFAOYSA-N 0 0 360.435 2.720 40 30 FFEBRN N#Cc1c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)sc2c1CCC2 ZINC000032127147 506232017 /nfs/dbraw/zinc/23/20/17/506232017.db2.gz TXRQQQIOTVGTEH-UHFFFAOYSA-N 0 0 371.443 2.964 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)CC(=O)N2 ZINC000004944346 506408070 /nfs/dbraw/zinc/40/80/70/506408070.db2.gz UYQNBWWCAZOJSO-NSHDSACASA-N 0 0 373.434 2.539 40 30 FFEBRN COCCNC(=S)N/N=C/C1=Cc2cc(Cl)cc(Cl)c2OC1 ZINC000036843778 506419571 /nfs/dbraw/zinc/41/95/71/506419571.db2.gz YRAWEEXVNGAGHP-CNHKJKLMSA-N 0 0 360.266 2.866 40 30 FFEBRN COC(=O)c1ccc(NC(=S)N/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000006027034 506464894 /nfs/dbraw/zinc/46/48/94/506464894.db2.gz WIUBKYYMAGGKDT-XDHOZWIPSA-N 0 0 356.451 2.860 40 30 FFEBRN COC(=S)N=C(NCS(=O)(=O)c1ccccc1)c1ccc(C)cc1 ZINC000006184540 506471145 /nfs/dbraw/zinc/47/11/45/506471145.db2.gz DPEFRNIDLLNRGM-UHFFFAOYSA-N 0 0 362.476 2.694 40 30 FFEBRN C=CCOC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2OC)C1 ZINC000073635754 507941040 /nfs/dbraw/zinc/94/10/40/507941040.db2.gz ASMFPBYHJRWMJG-SNVBAGLBSA-N 0 0 354.200 2.540 40 30 FFEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)C=O)cc1 ZINC000218104046 509274621 /nfs/dbraw/zinc/27/46/21/509274621.db2.gz NUBHEBBYQNIHIF-CEXWTWQISA-N 0 0 355.415 2.652 40 30 FFEBRN Cc1cccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000220126826 509296518 /nfs/dbraw/zinc/29/65/18/509296518.db2.gz UDBRZTUHVHEUGO-HNNXBMFYSA-N 0 0 371.462 2.854 40 30 FFEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)CO)cc1 ZINC000225653824 509382609 /nfs/dbraw/zinc/38/26/09/509382609.db2.gz UXFDVQWDMPUCPL-AABGKKOBSA-N 0 0 355.459 2.999 40 30 FFEBRN COC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242548275 509847154 /nfs/dbraw/zinc/84/71/54/509847154.db2.gz LHANWPREMRHUET-IPMKNSEASA-N 0 0 357.431 2.791 40 30 FFEBRN COc1ccccc1N1CCC(NC(=O)N2CC3(C2)CCOCC3)CC1 ZINC000330162746 510928689 /nfs/dbraw/zinc/92/86/89/510928689.db2.gz AJZPMQJXWQJJCB-UHFFFAOYSA-N 0 0 359.470 2.690 40 30 FFEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCC2)C1=O ZINC000408535091 513085301 /nfs/dbraw/zinc/08/53/01/513085301.db2.gz UOSHUSAMTZIGJD-VBKFSLOCSA-N 0 0 372.446 2.910 40 30 FFEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1O ZINC000408749908 513092713 /nfs/dbraw/zinc/09/27/13/513092713.db2.gz JWQXFATWILVPHD-SOFYXZRVSA-N 0 0 367.159 2.913 40 30 FFEBRN COC(=O)Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21 ZINC000408751120 513093918 /nfs/dbraw/zinc/09/39/18/513093918.db2.gz WSPOGDDTZLQZAE-UWVJOHFNSA-N 0 0 353.338 2.564 40 30 FFEBRN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1Cl ZINC000408910509 513096059 /nfs/dbraw/zinc/09/60/59/513096059.db2.gz KRWAJUSBYWRWNK-WEVVVXLNSA-N 0 0 371.245 2.815 40 30 FFEBRN C#CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409358256 513101582 /nfs/dbraw/zinc/10/15/82/513101582.db2.gz KWHNVYVOMVBAGJ-UHFFFAOYSA-N 0 0 353.765 2.650 40 30 FFEBRN CC(=O)n1c(C)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21 ZINC000409359449 513101774 /nfs/dbraw/zinc/10/17/74/513101774.db2.gz OJRCWGPGWYCCNC-UHFFFAOYSA-N 0 0 360.373 2.908 40 30 FFEBRN C#CCOc1ccc([N+](=O)[O-])cc1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020195694 518330870 /nfs/dbraw/zinc/33/08/70/518330870.db2.gz ZIXJKJVDZUAOFY-FYJGNVAPSA-N 0 0 369.377 2.748 40 30 FFEBRN Cc1cccnc1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294691 518558378 /nfs/dbraw/zinc/55/83/78/518558378.db2.gz UCKMSZNIUPOSJZ-FQEVSTJZSA-N 0 0 371.448 2.949 40 30 FFEBRN CCCCOC(=O)C(=O)/C(=C/NC(=S)c1cccnc1)C(=O)C=C(C)C ZINC000001637586 520700007 /nfs/dbraw/zinc/70/00/07/520700007.db2.gz RPRLHEMDKRUVBX-NTCAYCPXSA-N 0 0 374.462 2.678 40 30 FFEBRN CCCCOC(=O)C(=O)/C(=C\NC(=S)c1cccnc1)C(=O)C=C(C)C ZINC000104305326 520701228 /nfs/dbraw/zinc/70/12/28/520701228.db2.gz RPRLHEMDKRUVBX-QINSGFPZSA-N 0 0 374.462 2.678 40 30 FFEBRN CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224834397 521487407 /nfs/dbraw/zinc/48/74/07/521487407.db2.gz WNGMTPZKRLXSES-UHFFFAOYSA-N 0 0 358.419 2.739 40 30 FFEBRN C#CCN(Cc1ccccc1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000257318775 210221598 /nfs/dbraw/zinc/22/15/98/210221598.db2.gz VPGZUHAVOSHLRH-SFTDATJTSA-N 0 0 364.445 2.504 40 30 FFEBRN C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000096077098 210094316 /nfs/dbraw/zinc/09/43/16/210094316.db2.gz DBVQSOVFEMODRN-NRFANRHFSA-N 0 0 356.466 2.797 40 30 FFEBRN C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000096229964 210094171 /nfs/dbraw/zinc/09/41/71/210094171.db2.gz WMJHLYLMMCQOIA-IBGZPJMESA-N 0 0 362.495 2.550 40 30 FFEBRN C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCCCCC2)n1 ZINC000225924023 222879222 /nfs/dbraw/zinc/87/92/22/222879222.db2.gz BKHNGNDTYHBQPE-UHFFFAOYSA-N 0 0 360.531 2.930 40 30 FFEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=O)c4cnccn4)CC3)nc2c1 ZINC000015936082 211151167 /nfs/dbraw/zinc/15/11/67/211151167.db2.gz BUTDEOOLUYWULX-UHFFFAOYSA-N 0 0 372.432 2.557 40 30 FFEBRN COc1ccc(C(=O)c2c3nc(N)c(C#N)c(N)c3c3ccccn32)cc1 ZINC000257173572 533354578 /nfs/dbraw/zinc/35/45/78/533354578.db2.gz RANICPFBRVFQTC-UHFFFAOYSA-N 0 0 357.373 2.763 40 30 FFEBRN CCOC(=O)C(=CNc1ccsc1C(=O)OC)C(=O)C(F)(F)F ZINC000100205892 222238829 /nfs/dbraw/zinc/23/88/29/222238829.db2.gz XKTWHVIRYZPWPR-VOTSOKGWSA-N 0 0 351.302 2.525 40 30 FFEBRN CCCCCCCCCn1c(N=NC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000101461090 222275294 /nfs/dbraw/zinc/27/52/94/222275294.db2.gz WPZAIAYKZKBLGD-UHFFFAOYSA-N 0 0 362.478 2.982 40 30 FFEBRN COc1ccc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2)cc1OC ZINC000101662338 222281021 /nfs/dbraw/zinc/28/10/21/222281021.db2.gz QFZPOUCQDNWTTI-ZROIWOOFSA-N 0 0 354.318 2.957 40 30 FFEBRN C=CCOc1cc(Br)c(/C=C2/NC(=O)N(C)C2=O)cc1OC ZINC000409189798 263539116 /nfs/dbraw/zinc/53/91/16/263539116.db2.gz SVNKSAROGBGDAE-IZZDOVSWSA-N 0 0 367.199 2.545 40 30 FFEBRN COC1(OC)[C@]2(Cl)c3c(c(O)ccc3O)[C@@]1(Cl)C(Cl)=C2Cl ZINC000004277021 506368023 /nfs/dbraw/zinc/36/80/23/506368023.db2.gz DCGCFQBJRLWZID-ZTCHHREXSA-N 0 0 372.031 2.588 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1OC)CC(=O)N2 ZINC000004944435 506409904 /nfs/dbraw/zinc/40/99/04/506409904.db2.gz QSOXYCMDEJPWFU-GFCCVEGCSA-N 0 0 373.434 2.539 40 30 FFEBRN CCOC(=O)c1sc2ncn(Cc3ccccc3C#N)c(=O)c2c1C ZINC000005556179 506448159 /nfs/dbraw/zinc/44/81/59/506448159.db2.gz LBTJGVREJNAMBD-UHFFFAOYSA-N 0 0 353.403 2.863 40 30 FFEBRN Cc1cc(Br)c(-c2ccc(/C=N/n3nnnc3N)o2)cc1C ZINC000005724771 506454486 /nfs/dbraw/zinc/45/44/86/506454486.db2.gz FLNWPSCFNUOIOA-REZTVBANSA-N 0 0 361.203 2.777 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000006295784 506474694 /nfs/dbraw/zinc/47/46/94/506474694.db2.gz QMVZQXDSQBCKAI-OAHLLOKOSA-N 0 0 363.417 2.594 40 30 FFEBRN CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C ZINC000118929735 508692774 /nfs/dbraw/zinc/69/27/74/508692774.db2.gz VZDIQCCVBGYEMW-SWHJABLHSA-N 0 0 374.452 2.843 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(C)cc2)C(=O)NC1=S ZINC000220523445 509302644 /nfs/dbraw/zinc/30/26/44/509302644.db2.gz PXJUXBBUNWOOEA-FOWTUZBSSA-N 0 0 351.431 2.598 40 30 FFEBRN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C=O)cc1 ZINC000225637594 509380315 /nfs/dbraw/zinc/38/03/15/509380315.db2.gz NUBHEBBYQNIHIF-FHWLQOOXSA-N 0 0 355.415 2.652 40 30 FFEBRN Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)n1 ZINC000408582224 513088143 /nfs/dbraw/zinc/08/81/43/513088143.db2.gz MLEMAHOBRFCTRO-UHFFFAOYSA-N 0 0 373.507 2.745 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)CC)C(=O)NC1=S ZINC000408903250 513095764 /nfs/dbraw/zinc/09/57/64/513095764.db2.gz WKCFTOZUICWCMG-SEVUAYLXSA-N 0 0 374.462 2.685 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C1=O ZINC000409122838 513099620 /nfs/dbraw/zinc/09/96/20/513099620.db2.gz CGPSACVLTDXJCR-CXUHLZMHSA-N 0 0 365.389 2.902 40 30 FFEBRN CN(C)c1ccc(C=NN2C(=O)CSC2=S)cc1Br ZINC000409347314 513101563 /nfs/dbraw/zinc/10/15/63/513101563.db2.gz PJTDIHNLNGYTSH-MKMNVTDBSA-N 0 0 358.286 2.709 40 30 FFEBRN N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NC3CC3)cs2)n1 ZINC000585293998 518556456 /nfs/dbraw/zinc/55/64/56/518556456.db2.gz MQMCMUZQNBTTEC-OAHLLOKOSA-N 0 0 368.466 2.834 40 30 FFEBRN Cc1cccnc1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1 ZINC000585294692 518558792 /nfs/dbraw/zinc/55/87/92/518558792.db2.gz UCKMSZNIUPOSJZ-HXUWFJFHSA-N 0 0 371.448 2.949 40 30 FFEBRN CS/C(=N/N=C(/C)c1ccccn1)N1CCN(c2ccccn2)CC1 ZINC000017126126 525285520 /nfs/dbraw/zinc/28/55/20/525285520.db2.gz BPWYMNLLHXKAAT-ZCZLTNQUSA-N 0 0 354.483 2.742 40 30 FFEBRN O=C(O[C@@H]1C[NH+]2CCC1CC2)[C@@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000001640677 210149454 /nfs/dbraw/zinc/14/94/54/210149454.db2.gz IHKNDYGDKUBCFR-FYYLOGMGSA-N 0 0 361.441 2.563 40 30 FFEBRN C#CCN1c2ccccc2[C@]2(c3[nH]c4ccccc4c3CCN2C(C)=O)C1=O ZINC000013635434 210143321 /nfs/dbraw/zinc/14/33/21/210143321.db2.gz RXLKZYDLWDUXRY-QHCPKHFHSA-N 0 0 369.424 2.796 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1)OC ZINC000006294762 210088993 /nfs/dbraw/zinc/08/89/93/210088993.db2.gz QPEVRSCPZCNNSD-SFHVURJKSA-N 0 0 367.401 2.884 40 30 FFEBRN COc1ccc([C@]2(C)NC(=O)N(N=Cc3c(F)cccc3F)C2=O)cc1 ZINC000003579734 219519827 /nfs/dbraw/zinc/51/98/27/219519827.db2.gz LNPKJDFVCDMIJH-FWOHHPOZSA-N 0 0 359.332 2.775 40 30 FFEBRN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1 ZINC000013121670 220058733 /nfs/dbraw/zinc/05/87/33/220058733.db2.gz QYFOEYSFSMODLM-KRWDZBQOSA-N 0 0 352.390 2.615 40 30 FFEBRN COc1ccc(/N=C2\SC(CC(N)=O)C(=O)N2Cc2ccccc2)cc1 ZINC000020248003 211271819 /nfs/dbraw/zinc/27/18/19/211271819.db2.gz KKTKJTTUSYLWMJ-XOMICKMZSA-N 0 0 369.446 2.702 40 30 FFEBRN C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCC1=O ZINC000017311037 211184811 /nfs/dbraw/zinc/18/48/11/211184811.db2.gz NVDNCLODVOXYKU-YNZBODFESA-N 0 0 362.441 2.919 40 30 FFEBRN CCOC(=O)C=C(NNc1cc(Cl)ccc1[N+](=O)[O-])C(=O)OCC ZINC000016682248 211166402 /nfs/dbraw/zinc/16/64/02/211166402.db2.gz IVAPUCXTMGFBTH-GZTJUZNOSA-N 0 0 357.750 2.532 40 30 FFEBRN CC(=O)N1CCc2c3ccccc3[nH]c2[C@@]12c1ccccc1N(CC#N)C2=O ZINC000013635443 211044724 /nfs/dbraw/zinc/04/47/24/211044724.db2.gz TZYQXLXMPZOECV-JOCHJYFZSA-N 0 0 370.412 2.686 40 30 FFEBRN N#Cc1c2c(sc1NC(=O)[C@H]1CC(c3ccccc3O)=NO1)CCC2 ZINC000013123887 211024785 /nfs/dbraw/zinc/02/47/85/211024785.db2.gz OIYIIBRONOKKIA-OAHLLOKOSA-N 0 0 353.403 2.946 40 30 aggregator FFEBRN COc1ccc2cc(C[C@H](C#N)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000000883085 210287165 /nfs/dbraw/zinc/28/71/65/210287165.db2.gz GCUISVOKXDYXLY-CQSZACIVSA-N 0 0 365.364 2.997 40 30 FFEBRN C=CCNC(=S)Nc1nc(OC)cc(N2CCc3ccccc3C2)n1 ZINC000225923652 132250031 /nfs/dbraw/zinc/25/00/31/132250031.db2.gz WIUHXOPCLYALSC-UHFFFAOYSA-N 0 0 355.467 2.520 40 30 FFEBRN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000026714904 132306945 /nfs/dbraw/zinc/30/69/45/132306945.db2.gz KYTJEVCXFINXLV-UHFFFAOYSA-N 0 0 354.341 2.568 40 30 FFEBRN N#Cc1ccc(N2C[C@@]3(CCN(C(=O)Cc4ccccc4)C3)CC2=O)cc1 ZINC000096238819 222094108 /nfs/dbraw/zinc/09/41/08/222094108.db2.gz KWTWFGNFJCIXON-QFIPXVFZSA-N 0 0 359.429 2.756 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C ZINC000101309894 222268623 /nfs/dbraw/zinc/26/86/23/222268623.db2.gz KRSNXWFYRSSFDA-RUIRWZRLSA-N 0 0 366.508 2.705 40 30 FFEBRN CC(=O)Nc1ccc(C=NNC(=S)Nc2ccc3c[nH]nc3c2)cc1 ZINC000104046085 222348500 /nfs/dbraw/zinc/34/85/00/222348500.db2.gz XSWHQLZAZLANGS-NVMNQCDNSA-N 0 0 352.423 2.842 40 30 FFEBRN CC1=NN(C(=O)COc2ccc(C#N)cc2)[C@](O)(c2ccc(F)cc2)C1 ZINC000408563942 263472313 /nfs/dbraw/zinc/47/23/13/263472313.db2.gz SMIXPPXPISAHDL-LJQANCHMSA-N 0 0 353.353 2.530 40 30 FFEBRN C#CCOc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000409092218 263525367 /nfs/dbraw/zinc/52/53/67/263525367.db2.gz TZFCHAOARDBHCQ-VBKFSLOCSA-N 0 0 354.406 2.933 40 30 FFEBRN Cc1ccccc1C(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035311320 506378074 /nfs/dbraw/zinc/37/80/74/506378074.db2.gz FLDSTNVWGXPJAA-UHFFFAOYSA-N 0 0 374.400 2.986 40 30 FFEBRN C=CCN1C(=O)[C@H](CC)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000004538182 506381973 /nfs/dbraw/zinc/38/19/73/506381973.db2.gz KTBMDQWXWPVFHL-OUVQVPGASA-N 0 0 364.901 2.986 40 30 FFEBRN CCC[C@@H](CC[n+]1c(C)n(CC)c2ccc(C#N)cc21)S(=O)(=O)[O-] ZINC000004904777 506404787 /nfs/dbraw/zinc/40/47/87/506404787.db2.gz ZTHRGHJFPZRSTP-HNNXBMFYSA-O 0 0 350.464 2.575 40 30 FFEBRN COc1cc(/C=N\n2cnnc2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000014137645 506969596 /nfs/dbraw/zinc/96/95/96/506969596.db2.gz YDFBCSIKOMQBHT-UKWGHVSLSA-N 0 0 353.338 2.656 40 30 FFEBRN CCCc1nc(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 ZINC000026841706 507613280 /nfs/dbraw/zinc/61/32/80/507613280.db2.gz JDICLHKCIWYFFF-UHFFFAOYSA-N 0 0 354.410 2.550 40 30 FFEBRN CC(C)n1cnc2c1[C@H](C(=O)NCCC#N)N(Cc1ccccc1)CC2 ZINC000096037544 508203004 /nfs/dbraw/zinc/20/30/04/508203004.db2.gz ZCTQLDAOYFZIQB-LJQANCHMSA-N 0 0 351.454 2.593 40 30 FFEBRN COc1cccc(N2CCO[C@@H]2c2cn(Cc3ccccc3C#N)nn2)c1 ZINC000216765182 509264641 /nfs/dbraw/zinc/26/46/41/509264641.db2.gz FILGAASXYYEQGW-HXUWFJFHSA-N 0 0 361.405 2.742 40 30 FFEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)CC ZINC000218202038 509274844 /nfs/dbraw/zinc/27/48/44/509274844.db2.gz YVECZIITEUXQBV-SOUVJXGZSA-N 0 0 372.284 2.896 40 30 FFEBRN C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccccc3F)CC2)cs1 ZINC000225469528 509373065 /nfs/dbraw/zinc/37/30/65/509373065.db2.gz QPWCKYNDKMSBKL-UHFFFAOYSA-N 0 0 373.497 2.831 40 30 biogenic,in-vitro FFEBRN Cc1nnccc1NC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000329246266 512012511 /nfs/dbraw/zinc/01/25/11/512012511.db2.gz AQBLPQDFNYPZKQ-ADLMAVQZSA-N 0 0 359.430 2.714 40 30 FFEBRN N#Cc1ccccc1OCC(=O)N1NC2=C(CCCC2)[C@]1(O)C(F)(F)F ZINC000408562765 513086866 /nfs/dbraw/zinc/08/68/66/513086866.db2.gz BHHDULGEISYOSW-WBMJQRKESA-N 0 0 367.327 2.576 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C)cc2)c1 ZINC000408558356 513087149 /nfs/dbraw/zinc/08/71/49/513087149.db2.gz QVJRXTZCDORSFH-UHFFFAOYSA-N 0 0 360.435 2.720 40 30 FFEBRN CCOC(=O)COc1ccc(C=NNc2nc3ccccc3n2C)cc1 ZINC000408647246 513090271 /nfs/dbraw/zinc/09/02/71/513090271.db2.gz BJTAUXKBEDMQNO-UDWIEESQSA-N 0 0 352.394 2.961 40 30 FFEBRN O=[N+]([O-])c1ccc(N=NCc2cc(Br)c(O)cc2O)nc1 ZINC000408750805 513093262 /nfs/dbraw/zinc/09/32/62/513093262.db2.gz RXHUFWZVVOOMJM-WCSRMQSCSA-N 0 0 353.132 2.610 40 30 FFEBRN COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409353922 513101796 /nfs/dbraw/zinc/10/17/96/513101796.db2.gz USFLFNXIVRACEQ-UHFFFAOYSA-N 0 0 374.194 2.755 40 30 FFEBRN N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3cn[nH]c3)n2)s1 ZINC000585293806 518557955 /nfs/dbraw/zinc/55/79/55/518557955.db2.gz MHHIOPIMXXQVSK-HNNXBMFYSA-N 0 0 351.439 2.635 40 30 FFEBRN C=CCOc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)cc1 ZINC000224832500 519037241 /nfs/dbraw/zinc/03/72/41/519037241.db2.gz UUCVJSLVQBTVEQ-GOSISDBHSA-N 0 0 374.462 2.823 40 30 FFEBRN CN(CN(C)/N=C/c1cccc([N+](=O)[O-])c1)/N=C/c1cccc([N+](=O)[O-])c1 ZINC000005599786 523007642 /nfs/dbraw/zinc/00/76/42/523007642.db2.gz DOWPVCSHTXJOQX-GDAWTGGTSA-N 0 0 370.369 2.692 40 30 FFEBRN COc1cc2c(cc1OC)[C@H](NC=C1C(=O)Oc3ccccc3C1=O)CC2 ZINC001547200818 1071931456 /nfs/dbraw/zinc/93/14/56/1071931456.db2.gz IQEKDTGCUCWTJZ-RBFDBLARSA-N 0 0 365.385 2.967 40 30 FFEBRN O=C1Nc2ccc(F)cc2[C@H]1CCNC=C1C(=O)Oc2ccccc2C1=O ZINC001547200860 1071931558 /nfs/dbraw/zinc/93/15/58/1071931558.db2.gz LVXMVFJXWPYKDV-JXCQQFQQSA-N 0 0 366.348 2.527 40 30 FFEBRN N#C[C@]1(CO)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218502357 222682526 /nfs/dbraw/zinc/68/25/26/222682526.db2.gz PAXUACGNGUBZNW-ULQDDVLXSA-N 0 0 365.813 2.921 40 30 FFEBRN C=CCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 ZINC000225820582 222872495 /nfs/dbraw/zinc/87/24/95/222872495.db2.gz KTOULZDANOARSH-QINSGFPZSA-N 0 0 372.446 2.838 40 30 FFEBRN COC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1ccc(C#N)cc1 ZINC000008768054 219869606 /nfs/dbraw/zinc/86/96/06/219869606.db2.gz AGKUEDSNGUORRU-HNNXBMFYSA-N 0 0 370.405 2.631 40 30 FFEBRN N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2ccccc2)cc1 ZINC000015676318 220160722 /nfs/dbraw/zinc/16/07/22/220160722.db2.gz VOXZXTABETVSEJ-NRFANRHFSA-N 0 0 371.444 2.525 40 30 biogenic,in-vitro FFEBRN CC(=CC(=O)Nc1ccccc1C)NNS(=O)(=O)c1ccc(C)cc1 ZINC000017211486 220210903 /nfs/dbraw/zinc/21/09/03/220210903.db2.gz WJXIJKIQGFAWPZ-HKWRFOASSA-N 0 0 359.451 2.986 40 30 FFEBRN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299345 222267498 /nfs/dbraw/zinc/26/74/98/222267498.db2.gz KQTIDLDDQCRDPU-BLCHQYFCSA-N 0 0 372.899 2.597 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C ZINC000101309895 222269040 /nfs/dbraw/zinc/26/90/40/222269040.db2.gz KRSNXWFYRSSFDA-AUVQNDJMSA-N 0 0 366.508 2.705 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2CCC(C)C)c2ccccc2)CC1 ZINC000019447025 263374311 /nfs/dbraw/zinc/37/43/11/263374311.db2.gz LRGFCVWFGTVNTF-IBGZPJMESA-N 0 0 354.502 2.612 40 30 FFEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C#N)COC ZINC000225642814 509381608 /nfs/dbraw/zinc/38/16/08/509381608.db2.gz HBYFUTQLFZHCFK-MGPQQGTHSA-N 0 0 358.257 2.506 40 30 FFEBRN C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCC)[nH]c(=O)c32)cc1 ZINC000004944409 506409796 /nfs/dbraw/zinc/40/97/96/506409796.db2.gz PWKJEJFMDHABIA-ZDUSSCGKSA-N 0 0 357.435 2.921 40 30 FFEBRN C=CCN1[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N[C@H]2CCCC[C@@H]21 ZINC000004992837 506412565 /nfs/dbraw/zinc/41/25/65/506412565.db2.gz TVERLAUBMYZBFH-ULQDDVLXSA-N 0 0 361.873 2.966 40 30 FFEBRN COc1cc(C=NN=c2[nH]c3ccccc3n2C)c([N+](=O)[O-])cc1OC ZINC000007343388 506554794 /nfs/dbraw/zinc/55/47/94/506554794.db2.gz UVTDDFBXJWABHP-VCHYOVAHSA-N 0 0 355.354 2.945 40 30 FFEBRN CCS(=O)(=O)c1ccc(/C=C\C=N\NC(=S)NCC(C)C)cc1 ZINC000008652304 506661129 /nfs/dbraw/zinc/66/11/29/506661129.db2.gz GAJGXBYKZDADFJ-KXXVGUNTSA-N 0 0 353.513 2.599 40 30 FFEBRN N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000046739290 507185279 /nfs/dbraw/zinc/18/52/79/507185279.db2.gz UESCQWNMSNEJQI-MRXNPFEDSA-N 0 0 369.446 2.598 40 30 FFEBRN C=CC/N=C1\S/C(=C/C(=O)Nc2ccc(OC)cc2)C(=O)N1CC=C ZINC000024521601 507417372 /nfs/dbraw/zinc/41/73/72/507417372.db2.gz DOTQBTFCRLLBBJ-RTFHHYCWSA-N 0 0 357.435 2.821 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000089212546 508391181 /nfs/dbraw/zinc/39/11/81/508391181.db2.gz OWFPVJFGUSFXBF-UHFFFAOYSA-N 0 0 350.440 2.731 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218370135 509276637 /nfs/dbraw/zinc/27/66/37/509276637.db2.gz ICDOBAHSDXGFIS-LNLFQRSKSA-N 0 0 373.405 2.838 40 30 FFEBRN N#Cc1ccc(F)c(CS(=O)(=O)N2CCO[C@H](c3cccs3)C2)c1 ZINC000164526922 509512177 /nfs/dbraw/zinc/51/21/77/509512177.db2.gz NHDRHAZHHIBSIT-HNNXBMFYSA-N 0 0 366.439 2.662 40 30 FFEBRN N#C[C@]1(CO)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000242614921 509846640 /nfs/dbraw/zinc/84/66/40/509846640.db2.gz PMDUAGOOQXJPRP-BBWFWOEESA-N 0 0 365.813 2.921 40 30 FFEBRN Cc1ccoc1C(=O)N1Cc2cccn2C[C@@H](Oc2ccc(C#N)cn2)C1 ZINC000253477523 509883837 /nfs/dbraw/zinc/88/38/37/509883837.db2.gz GFIKDQANKHJZHT-QGZVFWFLSA-N 0 0 362.389 2.760 40 30 FFEBRN CCOc1ccccc1-n1nc(C#N)c(N2CCN(c3ccccc3)CC2)n1 ZINC000256048621 509942643 /nfs/dbraw/zinc/94/26/43/509942643.db2.gz UWQGIVVNSUAULF-UHFFFAOYSA-N 0 0 374.448 2.864 40 30 FFEBRN CCOc1ccc(-n2nc(C#N)c(N3CCN(c4ccccc4)CC3)n2)cc1 ZINC000256045791 509942787 /nfs/dbraw/zinc/94/27/87/509942787.db2.gz AZXHPBSFXRRYSR-UHFFFAOYSA-N 0 0 374.448 2.864 40 30 FFEBRN C[C@@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)n1 ZINC000329000034 511964964 /nfs/dbraw/zinc/96/49/64/511964964.db2.gz JYQNFAFUBZQNJT-ZDUSSCGKSA-N 0 0 363.396 2.534 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc(OCC)c(NC(=O)c2ccccc2)c1 ZINC000408558983 513087136 /nfs/dbraw/zinc/08/71/36/513087136.db2.gz UVGDDCOKRYLRJK-UHFFFAOYSA-N 0 0 360.435 2.802 40 30 FFEBRN COc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000408733604 513092772 /nfs/dbraw/zinc/09/27/72/513092772.db2.gz MAWDAKKQUKUOKC-ZHZULCJRSA-N 0 0 367.457 2.527 40 30 FFEBRN COC(=O)Cn1cc(CN=Nc2ncccc2[N+](=O)[O-])c2ccccc21 ZINC000409099207 513098779 /nfs/dbraw/zinc/09/87/79/513098779.db2.gz SLCXPHKFRCPLST-DJKKODMXSA-N 0 0 353.338 2.564 40 30 FFEBRN CC1=C(C(=O)OCCC#N)[C@H](c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C(C)N1 ZINC000039400670 520822227 /nfs/dbraw/zinc/82/22/27/520822227.db2.gz LCGNJEFUQJRJFH-HNNXBMFYSA-N 0 0 372.337 2.521 40 30 FFEBRN COc1cc(C=CC(=O)CC(=O)C=C[C@@H]2C=C(OC)[C@H](O)CC2)ccc1O ZINC000100007696 521925834 /nfs/dbraw/zinc/92/58/34/521925834.db2.gz HZSBKDOTUYISNN-QCBCQSIUSA-N 0 0 372.417 2.800 40 30 FFEBRN O=[N+]([O-])c1cccc(N=NCCCCCN=Nc2cccc([N+](=O)[O-])n2)n1 ZINC000008617758 527391541 /nfs/dbraw/zinc/39/15/41/527391541.db2.gz SJVUOPDWIYRTPG-VRNBXGKJSA-N 0 0 372.345 2.959 40 30 FFEBRN Cc1ccccc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000015225851 220149910 /nfs/dbraw/zinc/14/99/10/220149910.db2.gz NWDXQLUDMWXCIK-ZHZULCJRSA-N 0 0 351.458 2.826 40 30 FFEBRN N#Cc1ccc(OC[C@H]2Cn3cncc3CN(Cc3ccccc3)C2)nc1 ZINC000096209811 222079755 /nfs/dbraw/zinc/07/97/55/222079755.db2.gz MHQHUODZLVTKJI-LJQANCHMSA-N 0 0 359.433 2.861 40 30 FFEBRN Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312348 222268426 /nfs/dbraw/zinc/26/84/26/222268426.db2.gz GQXSFVCKKRVXRC-HJUNTIBCSA-N 0 0 366.508 2.643 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1 ZINC000032506823 506262024 /nfs/dbraw/zinc/26/20/24/506262024.db2.gz SCSWXCGTHWKTOP-UICBKRPASA-N 0 0 366.508 2.787 40 30 FFEBRN N=C(NOC(=O)c1cc(Cl)nc(Cl)c1)c1ccc([N+](=O)[O-])s1 ZINC000004280541 506368241 /nfs/dbraw/zinc/36/82/41/506368241.db2.gz SNSZGDIPTYBZHI-UHFFFAOYSA-N 0 0 361.166 2.835 40 30 FFEBRN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1OC)CC(=O)N2 ZINC000004944434 506409979 /nfs/dbraw/zinc/40/99/79/506409979.db2.gz QSOXYCMDEJPWFU-LBPRGKRZSA-N 0 0 373.434 2.539 40 30 FFEBRN C[C@H]1CN(/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C[C@H](C)O1 ZINC000005523513 506447626 /nfs/dbraw/zinc/44/76/26/506447626.db2.gz NJQJCCXGUQYFNO-VHJGWARJSA-N 0 0 358.463 2.931 40 30 FFEBRN CCN(CC)C(=O)Nc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C ZINC000005714984 506454686 /nfs/dbraw/zinc/45/46/86/506454686.db2.gz IVMBDROMIQPJEW-UHFFFAOYSA-N 0 0 359.817 2.940 40 30 FFEBRN COc1cc(C=CC(=O)CC(=O)C=C[C@@H]2C=C(OC)[C@@H](O)CC2)ccc1O ZINC000072187470 507769996 /nfs/dbraw/zinc/76/99/96/507769996.db2.gz HZSBKDOTUYISNN-OAJXKZLPSA-N 0 0 372.417 2.800 40 30 FFEBRN CC(C)Oc1ccc(/C=N\Nc2c(Cl)c(=O)n(C)nc2[N+](=O)[O-])cc1 ZINC000031792635 507821740 /nfs/dbraw/zinc/82/17/40/507821740.db2.gz SZCHPLKZRYIPBI-IUXPMGMMSA-N 0 0 365.777 2.575 40 30 FFEBRN C[C@@H](C(=O)ON1C(=O)CCC1=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000139398925 508788709 /nfs/dbraw/zinc/78/87/09/508788709.db2.gz OMFLPBGGADISFE-CYBMUJFWSA-N 0 0 351.358 2.628 40 30 FFEBRN COC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218093157 509274562 /nfs/dbraw/zinc/27/45/62/509274562.db2.gz LHANWPREMRHUET-CEXWTWQISA-N 0 0 357.431 2.791 40 30 FFEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)C2(C#N)C#N)cc1 ZINC000218103860 509274810 /nfs/dbraw/zinc/27/48/10/509274810.db2.gz SAHCEUBHALDEOM-QZTJIDSGSA-N 0 0 352.415 2.977 40 30 FFEBRN C=CCOc1cccc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)c1 ZINC000225771205 509388317 /nfs/dbraw/zinc/38/83/17/509388317.db2.gz SUECAXOTNDVUBY-SFHVURJKSA-N 0 0 374.462 2.823 40 30 FFEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)C=O)cc1 ZINC000252515811 509849210 /nfs/dbraw/zinc/84/92/10/509849210.db2.gz NUBHEBBYQNIHIF-QRVBRYPASA-N 0 0 355.415 2.652 40 30 FFEBRN O=C(NC1CCN(c2nccs2)CC1)C1CCN(c2cnccn2)CC1 ZINC000328773486 511929783 /nfs/dbraw/zinc/92/97/83/511929783.db2.gz HLJCPSKGCUWXNA-UHFFFAOYSA-N 0 0 372.498 2.775 40 30 FFEBRN Fc1ccccc1Nc1nc2nonc2nc1N=NCc1cccs1 ZINC000408973711 513096628 /nfs/dbraw/zinc/09/66/28/513096628.db2.gz PNOVXILLKBDTKV-CAOOACKPSA-N 0 0 355.358 2.825 40 30 FFEBRN CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409353152 513101817 /nfs/dbraw/zinc/10/18/17/513101817.db2.gz HLVAMITWQMQDCL-UHFFFAOYSA-N 0 0 368.349 2.680 40 30 FFEBRN COc1cc(/C=N/N=c2/sc3ccccc3n2C)ccc1OCCO ZINC000016942057 521987486 /nfs/dbraw/zinc/98/74/86/521987486.db2.gz JPUYDBAJMCNZRK-WMNPJARVSA-N 0 0 357.435 2.554 40 30 FFEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1ccccc1 ZINC000223734043 523035294 /nfs/dbraw/zinc/03/52/94/523035294.db2.gz VNMLVCQNXWDZHY-UZYVYHOESA-N 0 0 369.446 2.982 40 30 FFEBRN Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)c(C)c1 ZINC000226037577 222882595 /nfs/dbraw/zinc/88/25/95/222882595.db2.gz NVWWPUPTUULPFE-UHFFFAOYSA-N 0 0 371.462 2.743 40 30 FFEBRN Cc1cc(Br)c(-c2ccc(/C=N\n3nnnc3N)o2)cc1C ZINC000016267980 220181004 /nfs/dbraw/zinc/18/10/04/220181004.db2.gz FLNWPSCFNUOIOA-IDUWFGFVSA-N 0 0 361.203 2.777 40 30 FFEBRN O=C1C=C/C(=N/S(=O)(=O)c2ccc(Br)cc2)C=C1Cl ZINC000016669808 220191128 /nfs/dbraw/zinc/19/11/28/220191128.db2.gz LAIKEJYOSGRMAJ-DHDCSXOGSA-N 0 0 360.616 2.840 40 30 FFEBRN Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000016741143 220192083 /nfs/dbraw/zinc/19/20/83/220192083.db2.gz BRNCXVAKUDOUNM-QDASYUEBSA-N 0 0 366.508 2.561 40 30 FFEBRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CF ZINC000017148529 220207182 /nfs/dbraw/zinc/20/71/82/220207182.db2.gz MYHOAFKYKANCBW-IJKQGUKSSA-N 0 0 364.457 2.759 40 30 FFEBRN C[C@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccccc1C#N ZINC000020312311 220321186 /nfs/dbraw/zinc/32/11/86/220321186.db2.gz XZYBINXTJPVMFL-NSHDSACASA-N 0 0 350.403 2.914 40 30 FFEBRN COC(=O)[C@@]1(C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC[C@H]1C ZINC000038807273 220858021 /nfs/dbraw/zinc/85/80/21/220858021.db2.gz LWLNBYRIVLIODI-CESAFEIJSA-N 0 0 352.456 2.629 40 30 FFEBRN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 ZINC000038194759 136118540 /nfs/dbraw/zinc/11/85/40/136118540.db2.gz OELLKKNPJAFMKR-PDGQHHTCSA-N 0 0 371.353 2.786 40 30 FFEBRN N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(C(=O)c4ccsc4)C3)C2)n1 ZINC000096072691 222012767 /nfs/dbraw/zinc/01/27/67/222012767.db2.gz OKOUFMSWIWUTIO-MAUKXSAKSA-N 0 0 354.435 2.500 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299047 222267420 /nfs/dbraw/zinc/26/74/20/222267420.db2.gz UACXWRDSGNZMLX-BLCHQYFCSA-N 0 0 372.899 2.742 40 30 FFEBRN NC(=S)NNC1=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCCC1 ZINC000100423451 222244153 /nfs/dbraw/zinc/24/41/53/222244153.db2.gz AWCNYHYGKNOLOT-ZHWVJQABSA-N 0 0 370.199 2.760 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300843 222267738 /nfs/dbraw/zinc/26/77/38/222267738.db2.gz KPEQTZRZUOPQFM-BLCHQYFCSA-N 0 0 372.899 2.742 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101312102 222268648 /nfs/dbraw/zinc/26/86/48/222268648.db2.gz SSQPQCCBSXNMAQ-WPIBOPBSSA-N 0 0 366.508 2.643 40 30 FFEBRN C=CCN1CCN([C@@H](c2nnnn2CCC(C)C)c2ccccc2)CC1 ZINC000019447027 263374358 /nfs/dbraw/zinc/37/43/58/263374358.db2.gz LRGFCVWFGTVNTF-LJQANCHMSA-N 0 0 354.502 2.612 40 30 FFEBRN Cc1cc(C)n(Cc2ccc(I)cc2)c(=O)c1C#N ZINC000408607799 263480904 /nfs/dbraw/zinc/48/09/04/263480904.db2.gz UTZYJVWVCNUQKL-UHFFFAOYSA-N 0 0 364.186 2.990 40 30 FFEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OCC ZINC000409085772 263523783 /nfs/dbraw/zinc/52/37/83/263523783.db2.gz DGXNOIQTDZJJCP-XNTDXEJSSA-N 0 0 360.435 2.929 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000032504639 506260576 /nfs/dbraw/zinc/26/05/76/506260576.db2.gz OTGUYWADPVMQER-KRGDBVFUSA-N 0 0 370.471 2.617 40 30 FFEBRN N#CCCN1C(=O)[C@]2(CCC#N)CCCC[C@]2(O)N=C1c1ccccc1 ZINC000001611220 506266676 /nfs/dbraw/zinc/26/66/76/506266676.db2.gz QVFHXGFEIQBMLG-WOJBJXKFSA-N 0 0 350.422 2.742 40 30 FFEBRN C=CCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@H](C)C(=O)NCCOC)CC2 ZINC000004222589 506366465 /nfs/dbraw/zinc/36/64/65/506366465.db2.gz FGDLZONDZOVNEZ-GZRFBZBPSA-N 0 0 361.482 2.863 40 30 biogenic,in-vitro FFEBRN C=CCN1C(=O)[C@@H](CC)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000004538179 506382239 /nfs/dbraw/zinc/38/22/39/506382239.db2.gz KTBMDQWXWPVFHL-AQUFRFDZSA-N 0 0 364.901 2.986 40 30 FFEBRN Cc1cc2c(nc(SCC(=O)Nc3ccccc3C#N)n(C)c2=O)s1 ZINC000005017157 506415267 /nfs/dbraw/zinc/41/52/67/506415267.db2.gz IFEOFRHDALUWCU-UHFFFAOYSA-N 0 0 370.459 2.906 40 30 FFEBRN CC1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)c2cccnc2)N1 ZINC000005296619 506433581 /nfs/dbraw/zinc/43/35/81/506433581.db2.gz XMWNTXNDTXNADR-SNVBAGLBSA-N 0 0 373.228 2.825 40 30 FFEBRN Cc1c(C=NNc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000005360473 506436824 /nfs/dbraw/zinc/43/68/24/506436824.db2.gz NJYGMZNYSUFNIZ-XDHOZWIPSA-N 0 0 351.366 2.839 40 30 FFEBRN C/N=C1/S/C(=C\c2cc(Br)c(O)c(OC)c2)C(=O)N1C ZINC000005480274 506444927 /nfs/dbraw/zinc/44/49/27/506444927.db2.gz KTOHRQJPPMHQCX-SHFOXUSYSA-N 0 0 357.229 2.695 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 ZINC000006295786 506474786 /nfs/dbraw/zinc/47/47/86/506474786.db2.gz QMVZQXDSQBCKAI-HNNXBMFYSA-N 0 0 363.417 2.594 40 30 FFEBRN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101305524 508241074 /nfs/dbraw/zinc/24/10/74/508241074.db2.gz YBLXOLFPFRBRAR-HJUNTIBCSA-N 0 0 366.508 2.643 40 30 FFEBRN COc1ccc(NC(=O)[C@](C)(C#N)c2ccc(Cl)cc2)cc1C(N)=O ZINC000225961098 509393812 /nfs/dbraw/zinc/39/38/12/509393812.db2.gz VPFUCTPAWNTVBZ-GOSISDBHSA-N 0 0 357.797 2.867 40 30 FFEBRN N#C[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000252514960 509847332 /nfs/dbraw/zinc/84/73/32/509847332.db2.gz FNNGALRYOOUWSV-OAGGEKHMSA-N 0 0 350.802 2.640 40 30 FFEBRN C[C@@]1(NC(=O)C2CCN(C(=O)COc3ccccc3)CC2)CCCOC1 ZINC000329140552 511991267 /nfs/dbraw/zinc/99/12/67/511991267.db2.gz FXTXADBGMBEXMZ-HXUWFJFHSA-N 0 0 360.454 2.830 40 30 FFEBRN Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cnn1 ZINC000329859766 512104693 /nfs/dbraw/zinc/10/46/93/512104693.db2.gz OZWWITSGUUGGAB-UHFFFAOYSA-N 0 0 359.817 2.974 40 30 FFEBRN C#CCN1C(=O)S/C(=C\c2ccccc2I)C1=O ZINC000408553548 513086736 /nfs/dbraw/zinc/08/67/36/513086736.db2.gz ZWQNIAZQNFYINU-FLIBITNWSA-N 0 0 369.183 2.961 40 30 FFEBRN COC(=O)c1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)cc1 ZINC000409349689 513101529 /nfs/dbraw/zinc/10/15/29/513101529.db2.gz VXVCUKZTLHBIRC-IUXPMGMMSA-N 0 0 360.416 2.927 40 30 FFEBRN Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1 ZINC000409412416 513102599 /nfs/dbraw/zinc/10/25/99/513102599.db2.gz WKEUASSKUSKAFY-HNNXBMFYSA-N 0 0 371.462 2.854 40 30 FFEBRN C/C(CC/C(C)=N\NC(=N)c1ccccn1)=N/NC(=N)c1ccccn1 ZINC000104204482 518474777 /nfs/dbraw/zinc/47/47/77/518474777.db2.gz QFJHOPMKDFIXKZ-GACBQCINSA-N 0 0 350.430 2.539 40 30 FFEBRN C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224824316 518817200 /nfs/dbraw/zinc/81/72/00/518817200.db2.gz HOQJMRGIJXQUOQ-UHFFFAOYSA-N 0 0 361.419 2.848 40 30 FFEBRN CCOC(=O)COc1cccc(/C=N/NCc2ccc(OC)c(OC)c2)c1 ZINC000020196381 520806045 /nfs/dbraw/zinc/80/60/45/520806045.db2.gz YRMXIGHEWGOHTO-CIAFOILYSA-N 0 0 372.421 2.769 40 30 FFEBRN COc1cc(C=CC(=O)CC(=O)C=C[C@H]2C=C(OC)[C@@H](O)CC2)ccc1O ZINC000100007691 521924891 /nfs/dbraw/zinc/92/48/91/521924891.db2.gz HZSBKDOTUYISNN-NDGQIYGYSA-N 0 0 372.417 2.800 40 30 FFEBRN COc1ccc(C=Nn2cnnc2N=NCc2ccc(OC)cc2)cc1 ZINC000035185525 523448346 /nfs/dbraw/zinc/44/83/46/523448346.db2.gz UFRWPVRGPFZJPF-WWZUAIBISA-N 0 0 350.382 2.624 40 30 FFEBRN CC1=CC(=O)C(=CNc2ccc3ncn(CCC(C)C)c(=O)c3c2)C(=O)O1 ZINC001547201053 1071931823 /nfs/dbraw/zinc/93/18/23/1071931823.db2.gz SKEWMDLFCWWPON-MHWRWJLKSA-N 0 0 367.405 2.768 40 30 FFEBRN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1CC ZINC000016741118 220192665 /nfs/dbraw/zinc/19/26/65/220192665.db2.gz ZZKLTXOGZYBTEF-IKZORZIJSA-N 0 0 366.508 2.569 40 30 FFEBRN O=[N+]([O-])c1cccc(/C=N\N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000017024588 220200029 /nfs/dbraw/zinc/20/00/29/220200029.db2.gz IFTWQJAYGSICME-ZCWPUFOUSA-N 0 0 359.407 2.622 40 30 FFEBRN O/N=C1\Cc2ccccc2[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019683264 220286164 /nfs/dbraw/zinc/28/61/64/220286164.db2.gz FQUIZYFMERBDPI-YUIBMZAKSA-N 0 0 365.433 2.661 40 30 FFEBRN N#Cc1cccc(C(=O)N2CCC3(C[C@H](Nc4ccccn4)CO3)CC2)c1 ZINC000096221338 222085615 /nfs/dbraw/zinc/08/56/15/222085615.db2.gz MWYKWRRJNFHKEP-SFHVURJKSA-N 0 0 362.433 2.829 40 30 FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299054 222267243 /nfs/dbraw/zinc/26/72/43/222267243.db2.gz UACXWRDSGNZMLX-BREGNPSQSA-N 0 0 372.899 2.742 40 30 FFEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299050 222267258 /nfs/dbraw/zinc/26/72/58/222267258.db2.gz UACXWRDSGNZMLX-YXEAAEFPSA-N 0 0 372.899 2.742 40 30 FFEBRN Cc1ccc(C)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313044 222268509 /nfs/dbraw/zinc/26/85/09/222268509.db2.gz NFLNFSLHTLPIAC-WPIBOPBSSA-N 0 0 366.508 2.561 40 30 FFEBRN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C)cc2)cc1OC ZINC000005409110 263341206 /nfs/dbraw/zinc/34/12/06/263341206.db2.gz IXCPCWAAFZMDSV-KRWDZBQOSA-N 0 0 353.374 2.878 40 30 FFEBRN N#Cc1ccccc1NC(=O)CSCC(=O)Nc1ccccc1C#N ZINC000408585929 263476027 /nfs/dbraw/zinc/47/60/27/263476027.db2.gz LCEYREVCKSWWMQ-UHFFFAOYSA-N 0 0 350.403 2.740 40 30 FFEBRN C=CCNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000409025277 263518156 /nfs/dbraw/zinc/51/81/56/263518156.db2.gz PBGAKBNCYLDGJH-HNNXBMFYSA-N 0 0 374.462 2.936 40 30 FFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(SC)cc1)CC(=O)N2 ZINC000004944374 506408121 /nfs/dbraw/zinc/40/81/21/506408121.db2.gz YEKREFXFTLHWDJ-LBPRGKRZSA-N 0 0 357.460 2.691 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000005445559 506442944 /nfs/dbraw/zinc/44/29/44/506442944.db2.gz JLHJSHZUCOTQDD-QGZVFWFLSA-N 0 0 369.348 2.577 40 30 FFEBRN C=C1C(=O)O[C@@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 ZINC000072320070 507776140 /nfs/dbraw/zinc/77/61/40/507776140.db2.gz BITFKDUCQOBZDL-MNQHAYIRSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305521 508241189 /nfs/dbraw/zinc/24/11/89/508241189.db2.gz YBLXOLFPFRBRAR-KRGDBVFUSA-N 0 0 366.508 2.643 40 30 FFEBRN Cc1noc(C)c1C[C@@H](C)NC(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000128437066 508592894 /nfs/dbraw/zinc/59/28/94/508592894.db2.gz REPCVMLCYHNUQP-CQSZACIVSA-N 0 0 367.453 2.626 40 30 FFEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)CC ZINC000218201841 509274232 /nfs/dbraw/zinc/27/42/32/509274232.db2.gz YVECZIITEUXQBV-ILXRZTDVSA-N 0 0 372.284 2.896 40 30 FFEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(C)(=O)=O ZINC000218190280 509274990 /nfs/dbraw/zinc/27/49/90/509274990.db2.gz CKGXFOMIYWVMJF-RDBSUJKOSA-N 0 0 358.257 2.506 40 30 FFEBRN C=CCOc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1 ZINC000218332036 509275873 /nfs/dbraw/zinc/27/58/73/509275873.db2.gz KVLYCDNUXUZMBC-UHFFFAOYSA-N 0 0 360.435 2.900 40 30 FFEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)CO)cc1 ZINC000218376667 509276935 /nfs/dbraw/zinc/27/69/35/509276935.db2.gz UXFDVQWDMPUCPL-HSALFYBXSA-N 0 0 355.459 2.999 40 30 FFEBRN N#C[C@]1(CO)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218502208 509278242 /nfs/dbraw/zinc/27/82/42/509278242.db2.gz PAXUACGNGUBZNW-IKGGRYGDSA-N 0 0 365.813 2.921 40 30 FFEBRN CN(c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl)S(C)(=O)=O ZINC000225971621 509395323 /nfs/dbraw/zinc/39/53/23/509395323.db2.gz CKZXZFPJDOEFPZ-UHFFFAOYSA-N 0 0 363.826 2.860 40 30 FFEBRN C[C@H](CNC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(N)(=O)=O ZINC000331237387 511052639 /nfs/dbraw/zinc/05/26/39/511052639.db2.gz MVOGSWMNVHFFKK-LLVKDONJSA-N 0 0 370.515 2.969 40 30 FFEBRN COCc1cc(C)nc([N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N(C)C)c1C#N ZINC000408996024 513096474 /nfs/dbraw/zinc/09/64/74/513096474.db2.gz CNTWKKVREULDFB-JMIUGGIZSA-N 0 0 368.397 2.828 40 30 FFEBRN COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)ccc1OCC(N)=O ZINC000408978035 513096779 /nfs/dbraw/zinc/09/67/79/513096779.db2.gz GTFLTMLICFRXHN-UHFFFAOYSA-N 0 0 374.400 2.573 40 30 FFEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccnc1 ZINC000409302260 513101246 /nfs/dbraw/zinc/10/12/46/513101246.db2.gz CLETUHRLGHTVDZ-UHFFFAOYSA-N 0 0 357.211 2.999 40 30 FFEBRN C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cccs2)cc1 ZINC000225142884 519035538 /nfs/dbraw/zinc/03/55/38/519035538.db2.gz GFQAFEPWFCHQJZ-UHFFFAOYSA-N 0 0 367.448 2.681 40 30 FFEBRN CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1 ZINC000224669149 520772773 /nfs/dbraw/zinc/77/27/73/520772773.db2.gz WWKKIGCSFXZDNY-UHFFFAOYSA-N 0 0 358.419 2.511 40 30 FFEBRN COc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)c(OC)c1OC ZINC000016677824 523457844 /nfs/dbraw/zinc/45/78/44/523457844.db2.gz LJGNYSMRPNCQDB-JCMHNJIXSA-N 0 0 369.465 2.864 40 30 FFEBRN Cc1nnc(N=NCc2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)n1N ZINC000004536728 526351992 /nfs/dbraw/zinc/35/19/92/526351992.db2.gz LCZVJDWQEWCSLP-QGMBQPNBSA-N 0 0 355.358 2.531 40 30 FFEBRN COC(=O)c1sc(NC(=O)COc2ccc(OC)cc2)c(C#N)c1C ZINC000000782892 219320585 /nfs/dbraw/zinc/32/05/85/219320585.db2.gz OONVBTQEICGWLD-UHFFFAOYSA-N 0 0 360.391 2.741 40 30 FFEBRN COC(CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)(C)C)cc1)OC ZINC000000813458 219324242 /nfs/dbraw/zinc/32/42/42/219324242.db2.gz IIOODUAPEIADPP-QGZVFWFLSA-N 0 0 361.438 2.887 40 30 FFEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccco2)cc1 ZINC000000808054 219324859 /nfs/dbraw/zinc/32/48/59/219324859.db2.gz CHYALZSTHICPHP-INIZCTEOSA-N 0 0 355.346 2.945 40 30 FFEBRN CCOc1ccc2nc(NC(=O)C(=O)[C@@H](C#N)CC(C)(C)C=O)sc2c1 ZINC000001627825 219414141 /nfs/dbraw/zinc/41/41/41/219414141.db2.gz SGVGPNDCXOUEIX-LLVKDONJSA-N 0 0 373.434 2.958 40 30 FFEBRN COc1cc(C=NNc2cccc([N+](=O)[O-])c2)cc(OC)c1OC(C)=O ZINC000007950401 219835051 /nfs/dbraw/zinc/83/50/51/219835051.db2.gz XQTWUCZBLFHXDU-VCHYOVAHSA-N 0 0 359.338 2.983 40 30 FFEBRN Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccco3)S2)cc1 ZINC000013142458 220059898 /nfs/dbraw/zinc/05/98/98/220059898.db2.gz DNLLHOPMMOFRON-FNHQQPGVSA-N 0 0 356.407 2.538 40 30 FFEBRN O=C1C=CC(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C=C1 ZINC000016779878 220194029 /nfs/dbraw/zinc/19/40/29/220194029.db2.gz AKIWAZUVARIDDL-XUTLUUPISA-N 0 0 350.399 2.958 40 30 FFEBRN O/N=C1\Cc2ccccc2[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019683261 220284876 /nfs/dbraw/zinc/28/48/76/220284876.db2.gz FQUIZYFMERBDPI-VUZMPXBXSA-N 0 0 365.433 2.661 40 30 FFEBRN Cc1c(NN=C(C#N)c2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C ZINC000051011651 221033638 /nfs/dbraw/zinc/03/36/38/221033638.db2.gz NFIPELIBJZBTEP-ULJHMMPZSA-N 0 0 371.404 2.701 40 30 FFEBRN O=C1C=C[C@H]2[C@@H](S(=O)(=O)c3ccccc3)C[C@@H]1N2Cc1ccccc1 ZINC000055236616 221062468 /nfs/dbraw/zinc/06/24/68/221062468.db2.gz WNGVMMCXHOLEQG-BJLQDIEVSA-N 0 0 353.443 2.611 40 30 FFEBRN N#Cc1ccc(N2C[C@]3(CCN(C(=O)c4ccsc4)C3)CC2=O)cc1 ZINC000096238850 222094287 /nfs/dbraw/zinc/09/42/87/222094287.db2.gz PJJGIHXZSAGEPD-LJQANCHMSA-N 0 0 351.431 2.889 40 30 FFEBRN N#Cc1ccc(C(=O)N2CCc3onc(COc4cccnc4)c3C2)cc1 ZINC000096260044 222103067 /nfs/dbraw/zinc/10/30/67/222103067.db2.gz PDKINASHAVYOOM-UHFFFAOYSA-N 0 0 360.373 2.719 40 30 FFEBRN COC(=O)C1C(c2ccccc2)=Nc2ncnn2[C@H]1c1ccc(C#N)cc1 ZINC000059227906 263417701 /nfs/dbraw/zinc/41/77/01/263417701.db2.gz FEONNOOSTAOANB-SFHVURJKSA-N 0 0 357.373 2.749 40 30 FFEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1 ZINC000032506873 506262743 /nfs/dbraw/zinc/26/27/43/506262743.db2.gz DARCDLGFGWROTN-ZHFIRJDFSA-N 0 0 366.508 2.643 40 30 FFEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)NC1CCCC1)OCO3 ZINC000035315966 506379916 /nfs/dbraw/zinc/37/99/16/506379916.db2.gz CYZKUSAVSWRZSA-UHFFFAOYSA-N 0 0 355.419 2.986 40 30 FFEBRN CCOC(=O)[C@@H]1C(=O)C[C@@](O)(c2ccccc2)[C@@H](C#N)[C@H]1c1ccccc1 ZINC000004566124 506383612 /nfs/dbraw/zinc/38/36/12/506383612.db2.gz LOACLDDBDOFPHY-RJJVWVDVSA-N 0 0 363.413 2.950 40 30 FFEBRN CNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N ZINC000036627826 506409740 /nfs/dbraw/zinc/40/97/40/506409740.db2.gz NMQWTNWELRLHAL-GFCCVEGCSA-N 0 0 360.439 2.676 40 30 FFEBRN COc1ccc(-c2ccc(C=NN3C(=S)N=NC3C)o2)c([N+](=O)[O-])c1 ZINC000006523599 506486184 /nfs/dbraw/zinc/48/61/84/506486184.db2.gz MHKOFVOTUFNXMQ-LZYBPNLTSA-N 0 0 359.367 2.934 40 30 FFEBRN Cc1ccccc1/N=C1/NC(=O)/C(=C\c2ccccc2OCC(N)=O)S1 ZINC000006925039 506517036 /nfs/dbraw/zinc/51/70/36/506517036.db2.gz SBUHIQQARZTJSU-MHWRWJLKSA-N 0 0 367.430 2.751 40 30 FFEBRN Cc1sc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000010041161 506722728 /nfs/dbraw/zinc/72/27/28/506722728.db2.gz KNCATUWBOYDATE-UHFFFAOYSA-N 0 0 358.375 2.761 40 30 FFEBRN COCc1cc(C)nc(N2CCN(c3ccc(OC)cc3)CC2)c1C#N ZINC000025766610 507530982 /nfs/dbraw/zinc/53/09/82/507530982.db2.gz PMYPVRQANVVRDP-UHFFFAOYSA-N 0 0 352.438 2.743 40 30 FFEBRN O=C(c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1)N1CCOCC1 ZINC000072342943 507778188 /nfs/dbraw/zinc/77/81/88/507778188.db2.gz BZDDXTPTTTXURQ-UHFFFAOYSA-N 0 0 357.413 2.745 40 30 FFEBRN CCNC(=S)N/N=C/c1ccccc1OCC(=O)Nc1ccccc1 ZINC000107889947 507872679 /nfs/dbraw/zinc/87/26/79/507872679.db2.gz DFVPPJBUAGOVMI-UDWIEESQSA-N 0 0 356.451 2.522 40 30 FFEBRN COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)C2(C#N)C#N)cc1 ZINC000218103934 509274455 /nfs/dbraw/zinc/27/44/55/509274455.db2.gz SAHCEUBHALDEOM-ZWKOTPCHSA-N 0 0 352.415 2.977 40 30 FFEBRN N#C[C@@]1(N)[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218599639 509280638 /nfs/dbraw/zinc/28/06/38/509280638.db2.gz FNNGALRYOOUWSV-HRCADAONSA-N 0 0 350.802 2.640 40 30 FFEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C#N)CO)cc1 ZINC000225653782 509382629 /nfs/dbraw/zinc/38/26/29/509382629.db2.gz UXFDVQWDMPUCPL-AQNXPRMDSA-N 0 0 355.459 2.999 40 30 FFEBRN CC1=NN(C(=O)COc2ccccc2C#N)[C@@](O)(c2ccc(F)cc2)C1 ZINC000408564186 513086886 /nfs/dbraw/zinc/08/68/86/513086886.db2.gz VXWQWGSGZOEVKB-IBGZPJMESA-N 0 0 353.353 2.530 40 30 FFEBRN CCCCCCCCNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000408709521 513091963 /nfs/dbraw/zinc/09/19/63/513091963.db2.gz CIEPFMYBEKRWHL-UHFFFAOYSA-N 0 0 364.486 2.839 40 30 FFEBRN NC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1 ZINC000408968036 513097003 /nfs/dbraw/zinc/09/70/03/513097003.db2.gz YYYPXIIOZYIEMG-OQLLNIDSSA-N 0 0 371.393 2.581 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCC)C1=O ZINC000409137935 513099180 /nfs/dbraw/zinc/09/91/80/513099180.db2.gz XIWOETOAHDSHPT-FMIVXFBMSA-N 0 0 351.200 2.927 40 30 FFEBRN Cc1cc(C)n(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1C#N ZINC000409410955 513102400 /nfs/dbraw/zinc/10/24/00/513102400.db2.gz BGYRHMQLLKUBEX-UHFFFAOYSA-N 0 0 360.757 2.537 40 30 FFEBRN C=CCN1CCN([C@H](c2nnnn2C2CCCC2)c2ccccc2F)CC1 ZINC000020139117 518868595 /nfs/dbraw/zinc/86/85/95/518868595.db2.gz AVDCIPOIHIYWPD-IBGZPJMESA-N 0 0 370.476 2.820 40 30 FFEBRN CN(CN(C)/N=C\c1cccc([N+](=O)[O-])c1)/N=C/c1cccc([N+](=O)[O-])c1 ZINC000004887436 523008909 /nfs/dbraw/zinc/00/89/09/523008909.db2.gz DOWPVCSHTXJOQX-VHVWWYSBSA-N 0 0 370.369 2.692 40 30 FFEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218032649 571352181 /nfs/dbraw/zinc/35/21/81/571352181.db2.gz CTHVNZYEIIDUDK-JENIJYKNSA-N 0 0 355.415 2.699 40 30 FFEBRN COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005445577 219680118 /nfs/dbraw/zinc/68/01/18/219680118.db2.gz JNBUMAHXBOHFGT-KRWDZBQOSA-N 0 0 369.348 2.577 40 30 FFEBRN Cn1c2nnc(COc3ccc(C#N)cc3Cl)n2c2ccccc2c1=O ZINC000012556240 220007080 /nfs/dbraw/zinc/00/70/80/220007080.db2.gz ZIALJDHDMWEOMS-UHFFFAOYSA-N 0 0 365.780 2.685 40 30 FFEBRN NC(=S)NNC1=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCCC1 ZINC000017723564 220217374 /nfs/dbraw/zinc/21/73/74/220217374.db2.gz AWCNYHYGKNOLOT-DEEYFDOXSA-N 0 0 370.199 2.760 40 30 FFEBRN COCCNC(=S)NCCCNc1nc2cc(C)cc(C)c2cc1C#N ZINC000020151208 220316569 /nfs/dbraw/zinc/31/65/69/220316569.db2.gz QOXUFRLFXLDSPN-UHFFFAOYSA-N 0 0 371.510 2.636 40 30 FFEBRN C[C@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000100013323 222231454 /nfs/dbraw/zinc/23/14/54/222231454.db2.gz WYZWZEOGROVVHK-PDBULWJPSA-N 0 0 364.781 2.692 40 30 in-vitro FFEBRN C/N=C1/S/C(=C/c2cc(Br)c(O)c(OC)c2)C(=O)N1C ZINC000100322356 222241465 /nfs/dbraw/zinc/24/14/65/222241465.db2.gz KTOHRQJPPMHQCX-IZGNUEAASA-N 0 0 357.229 2.695 40 30 FFEBRN NC(=S)NNC1=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCCC1 ZINC000100423444 222243684 /nfs/dbraw/zinc/24/36/84/222243684.db2.gz AWCNYHYGKNOLOT-LERCFIBMSA-N 0 0 370.199 2.760 40 30 FFEBRN N#C[C@@H]1[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000101358744 222271938 /nfs/dbraw/zinc/27/19/38/222271938.db2.gz XWNJGDKDMIFFFC-UAFMIMERSA-N 0 0 355.397 2.721 40 30 FFEBRN O=c1oc2cc(OCc3cc(O)c4ncsc4n3)ccc2c2c1CCC2 ZINC000101407570 222273514 /nfs/dbraw/zinc/27/35/14/222273514.db2.gz RRJRBDJXJXXCEI-QGZVFWFLSA-N 0 0 366.398 2.669 40 30 FFEBRN C/C(C[C@@H](C[N+](=O)[O-])c1ccccc1)=N\c1ccc(S(N)(=O)=O)cc1 ZINC000005612743 263342221 /nfs/dbraw/zinc/34/22/21/263342221.db2.gz OCLYZSRTSIADOB-SJPXOZHESA-N 0 0 361.423 2.877 40 30 FFEBRN C/C(C[C@H](C[N+](=O)[O-])c1ccccc1)=N\c1ccc(S(N)(=O)=O)cc1 ZINC000005612744 263342225 /nfs/dbraw/zinc/34/22/25/263342225.db2.gz OCLYZSRTSIADOB-DQPIFXJKSA-N 0 0 361.423 2.877 40 30 FFEBRN C=C1C(=O)O[C@@H]2/C=C(/C)C[C@@H]3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3 ZINC000031166847 263390974 /nfs/dbraw/zinc/39/09/74/263390974.db2.gz FTPHYXGWMIZVMP-GAFRNKKQSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H]3C=C(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C(=O)O3 ZINC000031166850 263391050 /nfs/dbraw/zinc/39/10/50/263391050.db2.gz FTPHYXGWMIZVMP-RZYABJHASA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1 ZINC000032635404 263392986 /nfs/dbraw/zinc/39/29/86/263392986.db2.gz JUXDGROOCZMEKO-QJGXAYKQSA-N 0 0 370.471 2.536 40 30 FFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1 ZINC000032504558 506260235 /nfs/dbraw/zinc/26/02/35/506260235.db2.gz AOXKYAADJHMDHQ-LQBMZVQASA-N 0 0 366.508 2.643 40 30 FFEBRN CN(CN(C)/N=C/c1ccccc1[N+](=O)[O-])/N=C/c1ccccc1[N+](=O)[O-] ZINC000001708001 506268378 /nfs/dbraw/zinc/26/83/78/506268378.db2.gz TYYSGWJJGYOROP-GDAWTGGTSA-N 0 0 370.369 2.692 40 30 FFEBRN COCc1cc(C)nc(SCN2C(=O)c3ccccc3C2=O)c1C#N ZINC000033659820 506362337 /nfs/dbraw/zinc/36/23/37/506362337.db2.gz UOHQBKMNYLTHDI-UHFFFAOYSA-N 0 0 353.403 2.754 40 30 FFEBRN Cc1cnn(-c2cc(N=NCc3cc(Br)ccc3O)ncn2)c1 ZINC000004595721 506385061 /nfs/dbraw/zinc/38/50/61/506385061.db2.gz PPVBYIUHGYBUIH-FBCYGCLPSA-N 0 0 373.214 2.885 40 30 FFEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1O ZINC000036476339 506406108 /nfs/dbraw/zinc/40/61/08/506406108.db2.gz PSIZRUSWDZVOAZ-SOFYXZRVSA-N 0 0 367.159 2.913 40 30 FFEBRN C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SCC)[nH]c(=O)c32)cc1 ZINC000004944408 506409372 /nfs/dbraw/zinc/40/93/72/506409372.db2.gz PWKJEJFMDHABIA-CYBMUJFWSA-N 0 0 357.435 2.921 40 30 FFEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C ZINC000036638707 506410991 /nfs/dbraw/zinc/41/09/91/506410991.db2.gz YAIUEQOOISCNKR-HNDXHMJSSA-N 0 0 366.508 2.643 40 30 FFEBRN COc1ccccc1/N=N/c1c(N)nn2c1nc(N)c(C#N)c2SC ZINC000006182583 506470567 /nfs/dbraw/zinc/47/05/67/506470567.db2.gz GGTVDIIHMZNGRJ-QZQOTICOSA-N 0 0 354.399 2.911 40 30 FFEBRN C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3n[nH]c(C)c32)cc1OC ZINC000006678822 506496723 /nfs/dbraw/zinc/49/67/23/506496723.db2.gz JHTIURZMAFDTSM-ZBEGNZNMSA-N 0 0 357.435 2.902 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 ZINC000008810787 506669257 /nfs/dbraw/zinc/66/92/57/506669257.db2.gz GAQKMHCEKMBQLE-UHFFFAOYSA-N 0 0 352.362 2.681 40 30 FFEBRN C=CCNC(=O)[C@]1(Cc2cc(-c3ccccc3)no2)CCCN1C(C)=O ZINC000019696464 507189445 /nfs/dbraw/zinc/18/94/45/507189445.db2.gz ZLPSFSSITSBSRG-HXUWFJFHSA-N 0 0 353.422 2.567 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2cccc(C#N)c2)C1 ZINC000089212823 508391070 /nfs/dbraw/zinc/39/10/70/508391070.db2.gz HTWOQLOVFJMCEU-HNNXBMFYSA-N 0 0 350.440 2.731 40 30 FFEBRN C=C1C(=O)O[C@H]2CC(=C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]12)O3 ZINC000230106186 509431080 /nfs/dbraw/zinc/43/10/80/509431080.db2.gz BITFKDUCQOBZDL-ZHMQSEFFSA-N 0 0 358.390 2.554 40 30 biogenic,in-vitro FFEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)c1 ZINC000408615330 513089549 /nfs/dbraw/zinc/08/95/49/513089549.db2.gz OZNAOLSSNKSHGP-UHFFFAOYSA-N 0 0 374.462 2.965 40 30 FFEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccc(Cl)cc1 ZINC000408708900 513091570 /nfs/dbraw/zinc/09/15/70/513091570.db2.gz MXHWWABCPOGCGB-UHFFFAOYSA-N 0 0 371.824 2.511 40 30 FFEBRN C#CCOc1ccc(Br)cc1C=NN1C(=S)N=NC1C ZINC000408856476 513094873 /nfs/dbraw/zinc/09/48/73/513094873.db2.gz HKCWOTIGCPTSOT-OVCLIPMQSA-N 0 0 351.229 2.532 40 30 FFEBRN C#CCn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)c2ccccc21 ZINC000409091077 513098268 /nfs/dbraw/zinc/09/82/68/513098268.db2.gz SYZQUOSFTLLBPI-HMHNVIDESA-N 0 0 368.414 2.872 40 30 FFEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)cc(OC)c2OC)C1=O ZINC000409135253 513099517 /nfs/dbraw/zinc/09/95/17/513099517.db2.gz XUSWQUOTCNULFU-YRNVUSSQSA-N 0 0 367.199 2.545 40 30 FFEBRN COc1ccc(-n2cccc2C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000409358486 513101604 /nfs/dbraw/zinc/10/16/04/513101604.db2.gz UVWRWCSGGXQEOY-UHFFFAOYSA-N 0 0 360.373 2.784 40 30 FFEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 ZINC000409361492 513101757 /nfs/dbraw/zinc/10/17/57/513101757.db2.gz SVJWFLGIONVSND-UHFFFAOYSA-N 0 0 352.394 2.958 40 30 FFEBRN C=CCN(Cc1ccc(C(=O)NC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224475174 518779003 /nfs/dbraw/zinc/77/90/03/518779003.db2.gz SZYDADUTNLJSHT-UHFFFAOYSA-N 0 0 358.463 2.732 40 30 FFEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 ZINC000205808501 570629635 /nfs/dbraw/zinc/62/96/35/570629635.db2.gz SDKILOYDASSGMP-XNTDXEJSSA-N 0 0 355.419 2.607 40 30 FFEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccco2)cc1 ZINC000000808055 219325091 /nfs/dbraw/zinc/32/50/91/219325091.db2.gz CHYALZSTHICPHP-MRXNPFEDSA-N 0 0 355.346 2.945 40 30 FFEBRN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(C)=CC(=O)C=C1OC ZINC000003132633 219487939 /nfs/dbraw/zinc/48/79/39/219487939.db2.gz ISLYVROQSJYFAZ-KRWDZBQOSA-N 0 0 350.754 2.730 40 30 biogenic,in-vitro FFEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003547643 219518759 /nfs/dbraw/zinc/51/87/59/219518759.db2.gz FTGUNONNVLFBIR-UHFFFAOYSA-N 0 0 362.407 2.980 40 30 FFEBRN O=C1C=C[C@H](Nc2ccccc2[N+](=O)[O-])[C@H]1Nc1ccccc1[N+](=O)[O-] ZINC000005487630 219683312 /nfs/dbraw/zinc/68/33/12/219683312.db2.gz AXTFFAGFVLSOTN-SUMWQHHRSA-N 0 0 354.322 2.903 40 30 FFEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)c3ccccn3)CCCCC2)cn1 ZINC000012219589 219968431 /nfs/dbraw/zinc/96/84/31/219968431.db2.gz HQMROXPYEJBALE-UHFFFAOYSA-N 0 0 362.433 2.919 40 30 FFEBRN Cc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N2C ZINC000015018443 220141110 /nfs/dbraw/zinc/14/11/10/220141110.db2.gz REFMXVJJOQNIJZ-SDXDJHTJSA-N 0 0 355.310 2.604 40 30 FFEBRN COc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1Cl ZINC000070462154 132302661 /nfs/dbraw/zinc/30/26/61/132302661.db2.gz PWWJIMORYHPUTP-UHFFFAOYSA-N 0 0 370.840 2.765 40 30 FFEBRN Cc1cccnc1CN1C[C@@H](F)[C@@H](OCc2nc3cc(C#N)ccc3[nH]2)C1 ZINC000096112296 222029995 /nfs/dbraw/zinc/02/99/95/222029995.db2.gz SHOBJVLAZQMFGU-BEFAXECRSA-N 0 0 365.412 2.877 40 30 biogenic,in-vitro FFEBRN N#Cc1cccc(C(=O)N2CCC3(C[C@@H](Nc4ccccn4)CO3)CC2)c1 ZINC000096221336 222085279 /nfs/dbraw/zinc/08/52/79/222085279.db2.gz MWYKWRRJNFHKEP-GOSISDBHSA-N 0 0 362.433 2.829 40 30 FFEBRN C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1 ZINC000100006925 222232062 /nfs/dbraw/zinc/23/20/62/222232062.db2.gz WYZWZEOGROVVHK-WSGSENCDSA-N 0 0 364.781 2.692 40 30 in-vitro FFEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C ZINC000101310632 222268636 /nfs/dbraw/zinc/26/86/36/222268636.db2.gz QQJIOFACVSBDBZ-WPIBOPBSSA-N 0 0 366.508 2.705 40 30 FFEBRN Cc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101312001 222269211 /nfs/dbraw/zinc/26/92/11/222269211.db2.gz IIJHTVDNQDWORU-QJGXAYKQSA-N 0 0 366.508 2.643 40 30 FFEBRN COC(=O)c1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1Cl ZINC000156748030 222554301 /nfs/dbraw/zinc/55/43/01/222554301.db2.gz XNBONCJLNOAANH-UHFFFAOYSA-N 0 0 364.810 2.993 40 30 FFEBRN CCOc1cc(/C=N/NC(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408887584 263504264 /nfs/dbraw/zinc/50/42/64/263504264.db2.gz RZXBJBPBAOYJEB-VXLYETTFSA-N 0 0 374.422 2.740 40 30 FFEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1 ZINC000032506223 506260895 /nfs/dbraw/zinc/26/08/95/506260895.db2.gz CKUCNCSPEPZPDZ-UICBKRPASA-N 0 0 366.508 2.724 40 30 FFEBRN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)ccc1O ZINC000005445623 506442476 /nfs/dbraw/zinc/44/24/76/506442476.db2.gz BLQBLKPMLJFAEY-KRWDZBQOSA-N 0 0 364.357 2.503 40 30 FFEBRN N#Cc1ccc(-c2ccc(Cl)cc2)nc1SCc1cc(=O)[nH]c(=O)[nH]1 ZINC000006815802 506510501 /nfs/dbraw/zinc/51/05/01/506510501.db2.gz SZXVPHSQHKURRF-UHFFFAOYSA-N 0 0 370.821 2.943 40 30 FFEBRN COc1ccc(C(=O)ONC(=N)c2nc3ccc(OC)cc3s2)cc1 ZINC000008576650 506658330 /nfs/dbraw/zinc/65/83/30/506658330.db2.gz OJQFKZIVLWEYJI-UHFFFAOYSA-N 0 0 357.391 2.791 40 30 FFEBRN COC(=O)c1sc(NC(=O)c2ccc3nsnc3c2)c(C#N)c1C ZINC000059294152 507496509 /nfs/dbraw/zinc/49/65/09/507496509.db2.gz QPASMRMUWIRKER-UHFFFAOYSA-N 0 0 358.404 2.972 40 30 FFEBRN CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000089212827 508390911 /nfs/dbraw/zinc/39/09/11/508390911.db2.gz HDGOTGHJOSVHDL-UHFFFAOYSA-N 0 0 350.440 2.731 40 30 FFEBRN CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)CC ZINC000218201889 509274205 /nfs/dbraw/zinc/27/42/05/509274205.db2.gz YVECZIITEUXQBV-QLFBSQMISA-N 0 0 372.284 2.896 40 30 FFEBRN Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)c1 ZINC000225928351 509393330 /nfs/dbraw/zinc/39/33/30/509393330.db2.gz SLYLBIOUEGSWBP-UHFFFAOYSA-N 0 0 371.462 2.629 40 30 FFEBRN C[C@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2ccccc2)n1 ZINC000329000029 511963968 /nfs/dbraw/zinc/96/39/68/511963968.db2.gz JYQNFAFUBZQNJT-CYBMUJFWSA-N 0 0 363.396 2.534 40 30 FFEBRN Cc1nnccc1NC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000329246271 512012473 /nfs/dbraw/zinc/01/24/73/512012473.db2.gz AQBLPQDFNYPZKQ-VOJFVSQTSA-N 0 0 359.430 2.714 40 30 FFEBRN C=CCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2F)c1 ZINC000408551757 513085984 /nfs/dbraw/zinc/08/59/84/513085984.db2.gz MIVGBMJRCCOCMW-UHFFFAOYSA-N 0 0 364.398 2.551 40 30 FFEBRN C=CCN1C(=O)/C(=C/c2cc(C(C)C)c(OC)cc2C)C(=O)NC1=S ZINC000408902311 513096022 /nfs/dbraw/zinc/09/60/22/513096022.db2.gz HHKBEEKOQZSDTK-XNTDXEJSSA-N 0 0 358.463 2.940 40 30 FFEBRN Cc1nc(N)c(C#N)c(-c2ccc(OCC(N)=O)cc2)c1-c1ccccc1 ZINC000408977686 513096700 /nfs/dbraw/zinc/09/67/00/513096700.db2.gz FFBIRKUDZOGRIV-UHFFFAOYSA-N 0 0 358.401 2.872 40 30 FFEBRN C#CCn1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)c2ccccc21 ZINC000409049657 513097743 /nfs/dbraw/zinc/09/77/43/513097743.db2.gz XPOFUIWREMNUHZ-MHWRWJLKSA-N 0 0 368.414 2.874 40 30 FFEBRN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC ZINC000409129990 513099463 /nfs/dbraw/zinc/09/94/63/513099463.db2.gz HXFZGRZTILEPMJ-GHRIWEEISA-N 0 0 366.417 2.905 40 30 FFEBRN CC(=O)c1ccc(N=Cc2ccc(OCC(=O)N3CCOCC3)cc2)cc1 ZINC000409250208 513100858 /nfs/dbraw/zinc/10/08/58/513100858.db2.gz MQEWWLMGNCLFJK-HYARGMPZSA-N 0 0 366.417 2.877 40 30 FFEBRN CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O ZINC000409352560 513101664 /nfs/dbraw/zinc/10/16/64/513101664.db2.gz DHNQZZJEWNVZGY-DYTQJMLRSA-N 0 0 374.418 2.967 40 30 FFEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OC(C)C ZINC000409350383 513101889 /nfs/dbraw/zinc/10/18/89/513101889.db2.gz SSLGUDCVSDMGHR-UHFFFAOYSA-N 0 0 353.378 2.780 40 30 FFEBRN CCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000575083825 519489830 /nfs/dbraw/zinc/48/98/30/519489830.db2.gz HCQPKYKILDUVAH-JLSDUUJJSA-N 0 0 356.378 2.633 40 30 FFEBRN CCN(CC)S(=O)(=O)c1cccc(N/N=C2/SC(=N)N=C2C)c1 ZINC000005524815 520819082 /nfs/dbraw/zinc/81/90/82/520819082.db2.gz RHECLKBMSRKEAQ-NLVWDDRHSA-N 0 0 353.473 2.585 40 30 FFEBRN COc1cccc(/C=N/CCc2cc(OC)c(OC)cc2[N+](=O)[O-])c1O ZINC000017128840 525769405 /nfs/dbraw/zinc/76/94/05/525769405.db2.gz MOLXFRSFKCWDRP-YBFXNURJSA-N 0 0 360.366 2.988 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218365966 222681611 /nfs/dbraw/zinc/68/16/11/222681611.db2.gz LFFVDKQMSSURFX-AOIWGVFYSA-N 0 0 373.405 2.838 40 30 FFEBRN N#CCc1ccc(NC(=O)c2cnc3sc4c(n3c2=O)CCCC4)cc1 ZINC000223041689 222762259 /nfs/dbraw/zinc/76/22/59/222762259.db2.gz GXGDMDAQMVOIOL-UHFFFAOYSA-N 0 0 364.430 2.953 40 30 FFEBRN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCC)n3C)cc1 ZINC000004944506 219630026 /nfs/dbraw/zinc/63/00/26/219630026.db2.gz YQZORHYLGIMDJU-CQSZACIVSA-N 0 0 371.462 2.931 40 30 FFEBRN COc1ccc(C=NNC2=NC(=O)[C@@H](c3ccccc3)S2)c(OC)c1 ZINC000013547952 220073324 /nfs/dbraw/zinc/07/33/24/220073324.db2.gz GKFVHMZMICJZDI-VXIUPONVSA-N 0 0 355.419 2.998 40 30 FFEBRN CCOC(=O)C=C(NNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)OCC ZINC000016682253 220190445 /nfs/dbraw/zinc/19/04/45/220190445.db2.gz HWPPGBWNWXYTAS-GZTJUZNOSA-N 0 0 357.750 2.532 40 30 FFEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000032504637 220662635 /nfs/dbraw/zinc/66/26/35/220662635.db2.gz OTGUYWADPVMQER-QJGXAYKQSA-N 0 0 370.471 2.617 40 30 FFEBRN C=CCNC(=S)Nc1nc(C)cc(N2CCN(c3ccccc3)CC2)n1 ZINC000225925803 132250122 /nfs/dbraw/zinc/25/01/22/132250122.db2.gz XSAYKWXEFHHFIA-UHFFFAOYSA-N 0 0 368.510 2.584 40 30 FFEBRN N#Cc1cc(N)c(N2CCN(c3ccc(F)cc3)CC2)n1C[C@H]1CCCO1 ZINC000225870840 132286960 /nfs/dbraw/zinc/28/69/60/132286960.db2.gz ALBOYYCLZPEDNQ-GOSISDBHSA-N 0 0 369.444 2.587 40 30 FFEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C ZINC000101303525 222267689 /nfs/dbraw/zinc/26/76/89/222267689.db2.gz FSJBRAVKEVQARD-LTUGMUNRSA-N 0 0 372.899 2.660 40 30 FFEBRN Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101312351 222268552 /nfs/dbraw/zinc/26/85/52/222268552.db2.gz GQXSFVCKKRVXRC-QJGXAYKQSA-N 0 0 366.508 2.643 40 30 FFEBRN COc1ccc(NC=C2C(=O)ON=C2c2ccccc2F)c([N+](=O)[O-])c1 ZINC000101662118 222280974 /nfs/dbraw/zinc/28/09/74/222280974.db2.gz UQCCXTMELNQJKH-XFXZXTDPSA-N 0 0 357.297 2.999 40 30 FFEBRN CC(C)NC(=S)N/N=C1\c2ccccc2N(Cc2ccccc2)C1=O ZINC000102977143 222317325 /nfs/dbraw/zinc/31/73/25/222317325.db2.gz KUKHFLPGYHBVES-HEHNFIMWSA-N 0 0 352.463 2.810 40 30 FFEBRN C=CCNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000010356900 263364939 /nfs/dbraw/zinc/36/49/39/263364939.db2.gz PWQLPECHJUNCHM-UHFFFAOYSA-N 0 0 362.426 2.708 40 30 FFEBRN C=CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC ZINC000409389974 263555096 /nfs/dbraw/zinc/55/50/96/263555096.db2.gz RTRHEBNAAVLUBC-UHFFFAOYSA-N 0 0 374.462 2.501 40 30 FFEBRN CO[C@@H]1C=CC(=O)[C@](C)(c2ccc(S(=O)(=O)c3ccccc3)cc2)O1 ZINC000001589064 506266607 /nfs/dbraw/zinc/26/66/07/506266607.db2.gz BSMULYPUCAQMJS-OALUTQOASA-N 0 0 358.415 2.863 40 30 FFEBRN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCC ZINC000004944631 506409491 /nfs/dbraw/zinc/40/94/91/506409491.db2.gz QRSWHTSBBLWLEI-CYBMUJFWSA-N 0 0 371.462 2.931 40 30 FFEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC=C)cc1)CC(=O)N2 ZINC000004944413 506409857 /nfs/dbraw/zinc/40/98/57/506409857.db2.gz KPAFATLLTISDLW-CQSZACIVSA-N 0 0 367.430 2.534 40 30 FFEBRN COC(=O)[C@]1(C)CCC[C@]2(C)C3=CC(=O)[C@@]4(C(C)C)O[C@H]4[C@]3(O)CC[C@@H]12 ZINC000005707096 506455171 /nfs/dbraw/zinc/45/51/71/506455171.db2.gz ABKTWBMMVOBXFC-USNCVGSQSA-N 0 0 362.466 2.800 40 30 FFEBRN C=CCN(CC=C)C(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1 ZINC000006158419 506469395 /nfs/dbraw/zinc/46/93/95/506469395.db2.gz XWHNBXJYMLTVKE-UHFFFAOYSA-N 0 0 355.419 2.764 40 30 FFEBRN Cc1sc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000008332608 506643861 /nfs/dbraw/zinc/64/38/61/506643861.db2.gz PKRNTRZVIVWVKI-UHFFFAOYSA-N 0 0 359.363 2.940 40 30 FFEBRN COC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1ccc(C#N)cc1 ZINC000008768057 506666818 /nfs/dbraw/zinc/66/68/18/506666818.db2.gz AGKUEDSNGUORRU-OAHLLOKOSA-N 0 0 370.405 2.631 40 30 FFEBRN C=CCOc1ccccc1NC(=O)Cn1cnc2sc(C)cc2c1=O ZINC000012204278 506836638 /nfs/dbraw/zinc/83/66/38/506836638.db2.gz DBXPHVHVTRWVDZ-UHFFFAOYSA-N 0 0 355.419 2.970 40 30 FFEBRN C[C@@H]1C[C@H]2[C@@H]3CC[C@@]4(OCC4=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000118936673 508692397 /nfs/dbraw/zinc/69/23/97/508692397.db2.gz UAELTFMDOIYQJQ-GJHSQCDQSA-N 0 0 374.452 2.941 40 30 FFEBRN COc1ccc(Cn2nc(OCc3ccccc3OC)c(C#N)c2N)cc1 ZINC000225848257 509392111 /nfs/dbraw/zinc/39/21/11/509392111.db2.gz HKIRNVAYCKMRAW-UHFFFAOYSA-N 0 0 364.405 2.981 40 30 FFEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000252515271 509847948 /nfs/dbraw/zinc/84/79/48/509847948.db2.gz ICDOBAHSDXGFIS-ZHALLVOQSA-N 0 0 373.405 2.838 40 30 FFEBRN N#C[C@@]1(CO)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000252515981 509848946 /nfs/dbraw/zinc/84/89/46/509848946.db2.gz PAXUACGNGUBZNW-ZACQAIPSSA-N 0 0 365.813 2.921 40 30 FFEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(N)C#N)cc1 ZINC000252516212 509849138 /nfs/dbraw/zinc/84/91/38/509849138.db2.gz QNSADAPKWAPAFK-ZACQAIPSSA-N 0 0 362.838 2.509 40 30 FFEBRN Cc1nnc(/N=C2\NC(=O)/C(=C/c3cnc4ccccc4n3)S2)s1 ZINC000256055675 509944392 /nfs/dbraw/zinc/94/43/92/509944392.db2.gz PHOAJBHCDZLIGK-SDQBBNPISA-N 0 0 354.420 2.681 40 30 FFEBRN O=C(NC[C@@H]1CCCn2ccnc21)N1CCCN2c3ccccc3C[C@@H]2C1 ZINC000329634936 512080644 /nfs/dbraw/zinc/08/06/44/512080644.db2.gz XKWFRDMDQDUIGP-ZWKOTPCHSA-N 0 0 365.481 2.812 40 30 FFEBRN CC(C)COc1ccccc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000408604596 513088460 /nfs/dbraw/zinc/08/84/60/513088460.db2.gz VPXBDMKCDQVXJQ-JJFYIABZSA-N 0 0 373.432 2.933 40 30 FFEBRN CCC1N=NC(=S)N1N=Cc1cc(Br)c(OC)c(OC)c1 ZINC000408858681 513094800 /nfs/dbraw/zinc/09/48/00/513094800.db2.gz KOYMYHILOLAHQI-VIZOYTHASA-N 0 0 371.260 2.791 40 30 FFEBRN N#CCOc1ccccc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000409089083 513098567 /nfs/dbraw/zinc/09/85/67/513098567.db2.gz LSVAYLRQPMSLGO-NWFCWYBLSA-N 0 0 360.460 2.969 40 30 FFEBRN CCNC(=S)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409371757 513101920 /nfs/dbraw/zinc/10/19/20/513101920.db2.gz HGFPLENYLQGHEQ-YBFXNURJSA-N 0 0 358.423 2.992 40 30 FFEBRN C=CCN1CCN([C@H](CC(C)C)c2nnnn2Cc2cccs2)CC1 ZINC000020141803 518868002 /nfs/dbraw/zinc/86/80/02/518868002.db2.gz WIKIOCZHMBYZBL-QGZVFWFLSA-N 0 0 360.531 2.674 40 30 FFEBRN C=CCC1(CC=C)CCN1C(=O)c1cnc(N2CCOCC2)nc1CC ZINC000019521523 534596923 /nfs/dbraw/zinc/59/69/23/534596923.db2.gz HJJZXURXTOEIGJ-UHFFFAOYSA-N 0 0 356.470 2.613 40 30 FFEBRN C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@@H]1C2 ZINC000036378850 526209506 /nfs/dbraw/zinc/20/95/06/526209506.db2.gz IUVZTUKGYOYDHT-PFINDUHWSA-N 0 0 364.482 2.939 40 30 biogenic,in-vitro FFEBRN