smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C2[C@@H](C(=O)OC)[C@H]3CCCC=CCCC[C@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC001501069180 1069374425 /nfs/dbraw/zinc/37/44/25/1069374425.db2.gz RZOZMJONICXLAC-NGEZOIQVSA-N 0 0 462.495 1.933 50 30 JDEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003373061 194306580 /nfs/dbraw/zinc/30/65/80/194306580.db2.gz UYAKLOBVTOOZPQ-UHFFFAOYSA-N 0 0 476.946 1.651 50 30 JDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O ZINC000003435112 194323622 /nfs/dbraw/zinc/32/36/22/194323622.db2.gz GZDUFTWMAVFTHB-INIZCTEOSA-N 0 0 463.537 1.808 50 30 JDEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000004110975 194379469 /nfs/dbraw/zinc/37/94/69/194379469.db2.gz GLDFXNNLPBTTEO-XMMPIXPASA-N 0 0 454.479 1.851 50 30 JDEARN CCc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295022 194404329 /nfs/dbraw/zinc/40/43/29/194404329.db2.gz JCYSZKGNUKLBAK-PYGAFPFSSA-N 0 0 462.510 1.872 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351431 194404691 /nfs/dbraw/zinc/40/46/91/194404691.db2.gz FJYOJWDTHYFVMA-JKHIYUEESA-N 0 0 468.901 1.963 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1OC ZINC000005356399 194404767 /nfs/dbraw/zinc/40/47/67/194404767.db2.gz ORJYURLRJBBYTE-ZVHZXABRSA-N 0 0 464.482 1.966 50 30 JDEARN CC(C)OC[C@@H](O)Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917451 194408362 /nfs/dbraw/zinc/40/83/62/194408362.db2.gz ZZMLVEHLUAXODC-QZHUVYNCSA-N 0 0 452.874 1.448 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000009594067 194792714 /nfs/dbraw/zinc/79/27/14/194792714.db2.gz PSGFVEZUZJRHNQ-UHFFFAOYSA-N 0 0 462.535 1.789 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCCc1[nH]nc(N)c1C#N ZINC000009713577 194908549 /nfs/dbraw/zinc/90/85/49/194908549.db2.gz NGQKKNHLNSXTSK-UHFFFAOYSA-N 0 0 460.560 1.799 50 30 JDEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000012629474 195061762 /nfs/dbraw/zinc/06/17/62/195061762.db2.gz AYGNSBMEYNFEKH-UHFFFAOYSA-N 0 0 461.482 1.360 50 30 JDEARN Cc1ccccc1CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000012763936 195112533 /nfs/dbraw/zinc/11/25/33/195112533.db2.gz PBKIZQIYIHGROA-UHFFFAOYSA-N 0 0 481.622 1.517 50 30 JDEARN C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020648003 195195377 /nfs/dbraw/zinc/19/53/77/195195377.db2.gz DJUOLQBKORNSDO-KRWDZBQOSA-N 0 0 477.565 1.617 50 30 JDEARN COc1cc(NC(=O)CON=C(N)c2ccc(CN3CCOCC3)cc2)cc(OC)c1OC ZINC000058154952 195367222 /nfs/dbraw/zinc/36/72/22/195367222.db2.gz GNNNALTYJQHMQQ-UHFFFAOYSA-N 0 0 458.515 1.820 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1C ZINC000102534364 130188553 /nfs/dbraw/zinc/18/85/53/130188553.db2.gz CPLOMOZNPIFHAC-WENBPLFZSA-N 0 0 457.483 1.765 50 30 JDEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102553316 130204585 /nfs/dbraw/zinc/20/45/85/130204585.db2.gz UPIWUONHDMTUHS-WOOAAIBNSA-N 0 0 470.434 1.812 50 30 JDEARN CN1c2ccccc2[C@]2(C1=O)C(=C([O-])c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CC[NH+](C)C ZINC000102583796 130216836 /nfs/dbraw/zinc/21/68/36/130216836.db2.gz SKSFWVBZSUXPIL-IFDPLDCXSA-N 0 0 463.490 1.572 50 30 JDEARN COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102748208 130288570 /nfs/dbraw/zinc/28/85/70/130288570.db2.gz IZKKFNFKGMBWGK-JBCNATCCSA-N 0 0 452.511 1.856 50 30 JDEARN COc1cccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102751991 130291127 /nfs/dbraw/zinc/29/11/27/130291127.db2.gz AEPLDWMRARSHPZ-JBCNATCCSA-N 0 0 452.511 1.856 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c1C ZINC000102866041 130339666 /nfs/dbraw/zinc/33/96/66/130339666.db2.gz KPHXUZDEWJPGGJ-PGVNHDJNSA-N 0 0 482.537 1.957 50 30 JDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c1 ZINC000016231088 518290059 /nfs/dbraw/zinc/29/00/59/518290059.db2.gz ZSFRKYTYOHETPZ-UHFFFAOYSA-N 0 0 481.983 1.398 50 30 JDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 ZINC000016557736 518292285 /nfs/dbraw/zinc/29/22/85/518292285.db2.gz ZFLJNGYQLQTINX-UHFFFAOYSA-N 0 0 462.480 1.419 50 30 JDEARN C#CCOC[C@@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207258 518299984 /nfs/dbraw/zinc/29/99/84/518299984.db2.gz HCKYVMKIOQEYCP-HNNXBMFYSA-N 0 0 451.545 1.319 50 30 JDEARN C#CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156053 518300696 /nfs/dbraw/zinc/30/06/96/518300696.db2.gz USUXQCHVMXSTQL-KRWDZBQOSA-N 0 0 460.600 1.008 50 30 JDEARN C#CCOC[C@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156051 518307313 /nfs/dbraw/zinc/30/73/13/518307313.db2.gz USUXQCHVMXSTQL-QGZVFWFLSA-N 0 0 460.600 1.008 50 30 JDEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057685 518452702 /nfs/dbraw/zinc/45/27/02/518452702.db2.gz MFNUMXBFBJVCSU-YMOZLIFUSA-N 0 0 492.536 1.724 50 30 JDEARN C=C1C[S@@](=O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000008927225 518667426 /nfs/dbraw/zinc/66/74/26/518667426.db2.gz HBKWKOGDTHDLLR-VDDYWJPWSA-N 0 0 499.501 1.057 50 30 JDEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)C(=O)COC ZINC000036030436 518793157 /nfs/dbraw/zinc/79/31/57/518793157.db2.gz MGLHIVOENQRRTP-UHFFFAOYSA-N 0 0 451.545 1.673 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2C1=O ZINC000009702156 518851082 /nfs/dbraw/zinc/85/10/82/518851082.db2.gz FJGGTJYVMRNSGZ-AWEZNQCLSA-N 0 0 485.518 1.903 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCN(C(C)=O)CC3)C2)[C@@H](c2ccc(C)cc2C)NC1=O ZINC000035971870 518854240 /nfs/dbraw/zinc/85/42/40/518854240.db2.gz HLDDTEPSGYHRTE-HSZRJFAPSA-N 0 0 465.554 1.343 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)NN3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035971941 518854482 /nfs/dbraw/zinc/85/44/82/518854482.db2.gz IMNAXWHVUYPQDW-IBGZPJMESA-N 0 0 479.459 1.417 50 30 JDEARN C=CCN1C2=C(C(=O)N(CCCN3CCOCC3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000033609062 518855631 /nfs/dbraw/zinc/85/56/31/518855631.db2.gz XOZHSDLXSXOLGA-JOCHJYFZSA-N 0 0 456.543 1.775 50 30 JDEARN C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714477 518868457 /nfs/dbraw/zinc/86/84/57/518868457.db2.gz DSNKFYZGHCXZCZ-UHFFFAOYSA-N 0 0 459.348 1.542 50 30 JDEARN C=CCN1c2ccccc2[C@]2(C1=O)c1c(cc(C)n(CCOC)c1=O)OC(N)=C2C(=O)OC ZINC000009742867 518878527 /nfs/dbraw/zinc/87/85/27/518878527.db2.gz UAVIBBMTUPFXMW-DEOSSOPVSA-N 0 0 451.479 1.358 50 30 JDEARN C=CCNC(=O)CN1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)CC1 ZINC000022242729 518887952 /nfs/dbraw/zinc/88/79/52/518887952.db2.gz OPIDWEZNKPSXBY-QGZVFWFLSA-N 0 0 453.465 1.213 50 30 JDEARN C=CCNC(=O)NC(=O)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000012517296 518907265 /nfs/dbraw/zinc/90/72/65/518907265.db2.gz IZRROLSXSIOPSJ-UHFFFAOYSA-N 0 0 468.919 1.990 50 30 JDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009489364 518972831 /nfs/dbraw/zinc/97/28/31/518972831.db2.gz BPPZWYFLBVORAZ-KRWDZBQOSA-N 0 0 457.483 1.670 50 30 JDEARN C=CCOC[C@@H](O)CN(CCCOC)Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[nH]1 ZINC000036207328 518984835 /nfs/dbraw/zinc/98/48/35/518984835.db2.gz LABXLLFBWYOUQX-AWEZNQCLSA-N 0 0 453.561 1.736 50 30 JDEARN C=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156049 518984896 /nfs/dbraw/zinc/98/48/96/518984896.db2.gz ZLRWFIPWJBGJLY-KRWDZBQOSA-N 0 0 462.616 1.561 50 30 JDEARN C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)OC)C2=O)cc1OC ZINC000010059465 519005726 /nfs/dbraw/zinc/00/57/26/519005726.db2.gz IGKLTCURQPRUDN-GHXNOFRVSA-N 0 0 472.235 1.930 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 ZINC000021459800 519230525 /nfs/dbraw/zinc/23/05/25/519230525.db2.gz OTYMTSBTEBGTLZ-QGZVFWFLSA-N 0 0 498.565 1.804 50 30 JDEARN C=CCn1c2ccccc2n(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c1=O ZINC000033268717 519263898 /nfs/dbraw/zinc/26/38/98/519263898.db2.gz NETSSGCUSMQGOH-UHFFFAOYSA-N 0 0 462.506 1.422 50 30 JDEARN CC(C)CN(CCC#N)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009584065 519714709 /nfs/dbraw/zinc/71/47/09/519714709.db2.gz PLDFYFDNFNXBSU-QGZVFWFLSA-N 0 0 454.549 1.991 50 30 JDEARN CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000033650453 519755525 /nfs/dbraw/zinc/75/55/25/519755525.db2.gz LASMKIAVFGUYEG-SEYWVDNQSA-N 0 0 490.549 1.643 50 30 JDEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 ZINC000032945496 519807686 /nfs/dbraw/zinc/80/76/86/519807686.db2.gz YRETVEQQIBVNOH-OPAMFIHVSA-N 0 0 480.587 1.373 50 30 JDEARN CC1(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000045913523 520685352 /nfs/dbraw/zinc/68/53/52/520685352.db2.gz VPMWQXFGAYHMSJ-UHFFFAOYSA-N 0 0 468.535 1.842 50 30 JDEARN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c2c1 ZINC000016097287 520810569 /nfs/dbraw/zinc/81/05/69/520810569.db2.gz SESVMBQESGRZOZ-UHFFFAOYSA-N 0 0 471.543 1.098 50 30 JDEARN CCOC(=O)c1sc(N)c(C#N)c1COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000023106777 521610794 /nfs/dbraw/zinc/61/07/94/521610794.db2.gz VPXKWNDESIJZLL-UHFFFAOYSA-N 0 0 451.526 1.979 50 30 JDEARN COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)ccc1OCC#N ZINC000009834032 521929724 /nfs/dbraw/zinc/92/97/24/521929724.db2.gz FHYFIWCGKQJSOP-XVNBXDOJSA-N 0 0 499.545 1.915 50 30 JDEARN COCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000009014555 522069015 /nfs/dbraw/zinc/06/90/15/522069015.db2.gz IWGUWYNDPOSMSB-DJKKODMXSA-N 0 0 451.281 1.287 50 30 JDEARN COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1OC ZINC000003624873 523872413 /nfs/dbraw/zinc/87/24/13/523872413.db2.gz HIBCBSSMBPASHF-NOZRDPDXSA-N 0 0 467.474 1.248 50 30 JDEARN CCc1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1 ZINC000003037170 523993054 /nfs/dbraw/zinc/99/30/54/523993054.db2.gz SPAXJHJEGKAXSM-GFMRDNFCSA-N 0 0 487.607 1.937 50 30 JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000025540282 524972083 /nfs/dbraw/zinc/97/20/83/524972083.db2.gz KMKADGPCUJBBJD-BXNHQAKUSA-N 0 0 496.499 1.467 50 30 JDEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000014160171 525682621 /nfs/dbraw/zinc/68/26/21/525682621.db2.gz ZHUVRNCBNVDMNN-ZDUSSCGKSA-N 0 0 473.921 1.195 50 30 JDEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000022790551 525686434 /nfs/dbraw/zinc/68/64/34/525686434.db2.gz FSLNZKPQWLWRME-NRFANRHFSA-N 0 0 487.601 1.907 50 30 JDEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)o1 ZINC000020392326 526024740 /nfs/dbraw/zinc/02/47/40/526024740.db2.gz KGSHTPOYBNBDCD-XMMPIXPASA-N 0 0 451.479 1.629 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000015226002 526267661 /nfs/dbraw/zinc/26/76/61/526267661.db2.gz MTGBNEKVDZOIMH-NRFANRHFSA-N 0 0 451.479 1.763 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000015226000 526267926 /nfs/dbraw/zinc/26/79/26/526267926.db2.gz MTGBNEKVDZOIMH-OAQYLSRUSA-N 0 0 451.479 1.763 50 30 JDEARN N#CC1(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CCCCC1 ZINC000009050637 526437857 /nfs/dbraw/zinc/43/78/57/526437857.db2.gz KYCVRXNEOHYOHZ-UHFFFAOYSA-N 0 0 452.489 1.337 50 30 JDEARN N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000022798817 526487794 /nfs/dbraw/zinc/48/77/94/526487794.db2.gz WDQIYJLJSXMGMY-SFHVURJKSA-N 0 0 483.619 1.953 50 30 JDEARN N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12 ZINC000008934615 526526856 /nfs/dbraw/zinc/52/68/56/526526856.db2.gz YQYYDKZALVEQEG-UHFFFAOYSA-N 0 0 454.384 1.491 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000035307377 526748639 /nfs/dbraw/zinc/74/86/39/526748639.db2.gz VXDAJGPSLVKEOE-OAQYLSRUSA-N 0 0 496.589 1.999 50 30 JDEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000048290757 526776972 /nfs/dbraw/zinc/77/69/72/526776972.db2.gz HWODCFJQHPWIAE-UHFFFAOYSA-N 0 0 495.521 1.597 50 30 JDEARN Cn1c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033139559 527105538 /nfs/dbraw/zinc/10/55/38/527105538.db2.gz DGXSQWMUETUTRF-UHFFFAOYSA-N 0 0 481.534 1.385 50 30 JDEARN Cn1c2nc(NN=C3c4ccccc4NC3=O)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000010103150 527120996 /nfs/dbraw/zinc/12/09/96/527120996.db2.gz CLTCKROZCPZNGX-UHFFFAOYSA-N 0 0 463.885 1.904 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444805 527122007 /nfs/dbraw/zinc/12/20/07/527122007.db2.gz HTRIETJBTOLKLR-QCXKMSLLSA-N 0 0 450.455 1.015 50 30 JDEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003235225 527137912 /nfs/dbraw/zinc/13/79/12/527137912.db2.gz PEVRRPDVLCFVIB-UHFFFAOYSA-N 0 0 499.574 1.174 50 30 JDEARN FC(F)(F)C(F)(F)C(F)(F)c1nnc2ccc(N3CCN(c4ccc5nnnn5n4)CC3)nn21 ZINC000003767011 527661737 /nfs/dbraw/zinc/66/17/37/527661737.db2.gz JUCAUFWSYSCZNI-UHFFFAOYSA-N 0 0 491.335 1.573 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1OC ZINC000102502631 536567462 /nfs/dbraw/zinc/56/74/62/536567462.db2.gz PMYAJHNPUCJBJP-MRJHHRETSA-N 0 0 453.495 1.853 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000000905912 553838135 /nfs/dbraw/zinc/83/81/35/553838135.db2.gz GAUNUDAEQXEYGI-JOCHJYFZSA-N 0 0 499.589 1.847 50 30 JDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC ZINC000001297052 553940789 /nfs/dbraw/zinc/94/07/89/553940789.db2.gz DYACJSMGPVPYRL-RUZDIDTESA-N 0 0 484.505 1.991 50 30 JDEARN CN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000001413539 553968361 /nfs/dbraw/zinc/96/83/61/553968361.db2.gz AAJAXRVKLAWUCN-UHFFFAOYSA-N 0 0 454.460 1.564 50 30 JDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12c1ccccc1N(CC(=O)OCC)C2=O ZINC000001836614 553993561 /nfs/dbraw/zinc/99/35/61/553993561.db2.gz WDRYJOKWBFGGSP-HSZRJFAPSA-N 0 0 456.451 1.211 50 30 JDEARN Cc1c(N/C(=N\O)P(=O)(N2CCOCC2)N2CCOCC2)c(=O)n(-c2ccccc2)n1C ZINC000002086848 554032325 /nfs/dbraw/zinc/03/23/25/554032325.db2.gz PVOOWIRGEAHBAN-UHFFFAOYSA-N 0 0 464.463 1.499 50 30 JDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCC(C(N)=O)CC2)SC1=S ZINC000002195731 554089280 /nfs/dbraw/zinc/08/92/80/554089280.db2.gz COWVYDDDDUICBT-QINSGFPZSA-N 0 0 455.565 1.783 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(OC)cc3)sc2=C(C#N)[C@@H]1c1ccc(OC)cc1 ZINC000002217946 554099146 /nfs/dbraw/zinc/09/91/46/554099146.db2.gz WLILQWSTTWIPNM-CBXNMNPBSA-N 0 0 475.526 1.528 50 30 JDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(Br)cc2)cc1 ZINC000002362575 554166559 /nfs/dbraw/zinc/16/65/59/554166559.db2.gz LBFYVNZNEYCIJP-XCVCLJGOSA-N 0 0 482.385 1.938 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc(OC)c3)sc2=C(C#N)[C@@H]1c1cccc(OC)c1 ZINC000002371967 554170907 /nfs/dbraw/zinc/17/09/07/554170907.db2.gz DGJJVPDAUMSKCZ-FJZBCQJGSA-N 0 0 475.526 1.528 50 30 JDEARN CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC ZINC000002421494 554198731 /nfs/dbraw/zinc/19/87/31/554198731.db2.gz KLPRYKDWFZOFGT-JKKXZILISA-N 0 0 491.569 1.668 50 30 JDEARN O=C(c1ccco1)N1CCN(C(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000002691800 554288048 /nfs/dbraw/zinc/28/80/48/554288048.db2.gz CGAYGZXPNIVFBY-SJLPKXTDSA-N 0 0 474.564 1.367 50 30 aggregator JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295108 554488036 /nfs/dbraw/zinc/48/80/36/554488036.db2.gz JYWSFWHTYTZSOQ-PJAVDKHJSA-N 0 0 494.508 1.414 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000005295493 554488097 /nfs/dbraw/zinc/48/80/97/554488097.db2.gz XWYYZDGDGYEFKV-IOFNULOHSA-N 0 0 493.480 1.608 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351422 554488985 /nfs/dbraw/zinc/48/89/85/554488985.db2.gz FJYOJWDTHYFVMA-PZLKWIMZSA-N 0 0 468.901 1.963 50 30 JDEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005360481 554488995 /nfs/dbraw/zinc/48/89/95/554488995.db2.gz HVENDNPZOUKWAC-FSJBWODESA-N 0 0 462.470 1.892 50 30 JDEARN COc1ccc(C(=N)NOC(=O)CCCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000006574674 554552016 /nfs/dbraw/zinc/55/20/16/554552016.db2.gz HBYFTGWCVPYPKV-UHFFFAOYSA-N 0 0 480.499 1.876 50 30 JDEARN O=C(c1ccco1)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000006577106 554552277 /nfs/dbraw/zinc/55/22/77/554552277.db2.gz CGAYGZXPNIVFBY-FUHWJXTLSA-N 0 0 474.564 1.367 50 30 aggregator JDEARN Cc1nnc(N=NCc2cc(I)cc(I)c2O)n1N ZINC000008402578 554576440 /nfs/dbraw/zinc/57/64/40/554576440.db2.gz BENWCKGSEVHTFY-LNKIKWGQSA-N 0 0 484.039 1.661 50 30 JDEARN CCCCCCCCn1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000008442217 554591915 /nfs/dbraw/zinc/59/19/15/554591915.db2.gz KUKQAVBFZJPCCV-UHFFFAOYSA-N 0 0 451.593 1.745 50 30 JDEARN C[C@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(CCC#N)c1ccccc1 ZINC000008744776 554647762 /nfs/dbraw/zinc/64/77/62/554647762.db2.gz CQXOIXJORYPHGB-INIZCTEOSA-N 0 0 454.508 1.994 50 30 JDEARN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(C)n1C[C@H]1CCCO1 ZINC000008749170 554651573 /nfs/dbraw/zinc/65/15/73/554651573.db2.gz UAIGTDQLTSLYQQ-GOSISDBHSA-N 0 0 459.524 1.860 50 30 JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008809492 554688536 /nfs/dbraw/zinc/68/85/36/554688536.db2.gz OVXBEOMLPGIAEB-HDDDNDSPSA-N 0 0 498.927 1.971 50 30 JDEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000008825403 554713606 /nfs/dbraw/zinc/71/36/06/554713606.db2.gz KIVXJCBBUUYEAI-UHFFFAOYSA-N 0 0 477.568 1.374 50 30 JDEARN COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000008853727 554749507 /nfs/dbraw/zinc/74/95/07/554749507.db2.gz QIPRPFJTADSASY-MRXNPFEDSA-N 0 0 487.534 1.701 50 30 JDEARN COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000008853725 554749511 /nfs/dbraw/zinc/74/95/11/554749511.db2.gz QIPRPFJTADSASY-INIZCTEOSA-N 0 0 487.534 1.701 50 30 JDEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C3CCN(Cc4ccccc4)CC3)CN2)cc1 ZINC000008854193 554749783 /nfs/dbraw/zinc/74/97/83/554749783.db2.gz FKIGNQDPQKFKBT-UHFFFAOYSA-N 0 0 470.599 1.764 50 30 JDEARN O=C1C(=O)N(Cc2ccccc2)[C@]23C1=C(c1ccc(F)cc1)O[C@]2(O)c1ccccc1C3(O)O ZINC000008869475 554763273 /nfs/dbraw/zinc/76/32/73/554763273.db2.gz XINAIGCVRKMTTL-AZGAKELHSA-N 0 0 459.429 1.914 50 30 JDEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Br)c1O ZINC000008872023 554768151 /nfs/dbraw/zinc/76/81/51/554768151.db2.gz NOJRXJMVGGOUCH-CIAFOILYSA-N 0 0 494.350 1.468 50 30 JDEARN CN(C)c1nc(N=NCc2cc(I)ccc2O)nc(N2CCOCC2)n1 ZINC000008872815 554769578 /nfs/dbraw/zinc/76/95/78/554769578.db2.gz KYRFUICWENRKHD-VCHYOVAHSA-N 0 0 469.287 1.530 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c1C ZINC000008980726 554846768 /nfs/dbraw/zinc/84/67/68/554846768.db2.gz IXDDBJWBDFPQKV-LJQANCHMSA-N 0 0 457.483 1.922 50 30 JDEARN N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 ZINC000009210462 554980034 /nfs/dbraw/zinc/98/00/34/554980034.db2.gz KYXAFZJSWUTVFJ-QWXGMBFCSA-N 0 0 462.487 1.169 50 30 JDEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O ZINC000009223137 554993091 /nfs/dbraw/zinc/99/30/91/554993091.db2.gz 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30 JDEARN Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000009548570 555345054 /nfs/dbraw/zinc/34/50/54/555345054.db2.gz JYKKZAFUMQEWEV-LLVKDONJSA-N 0 0 451.599 1.945 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CC1 ZINC000009609812 555438698 /nfs/dbraw/zinc/43/86/98/555438698.db2.gz FUNHMGRBJVKNSI-GOSISDBHSA-N 0 0 456.549 1.894 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC ZINC000009713620 555440327 /nfs/dbraw/zinc/44/03/27/555440327.db2.gz JJVMXPLGWCKFPO-UHFFFAOYSA-N 0 0 454.512 1.882 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCCc1[nH]nc(N)c1C#N ZINC000009714988 555446173 /nfs/dbraw/zinc/44/61/73/555446173.db2.gz UGUQNHGDLQGTLX-UHFFFAOYSA-N 0 0 480.550 1.986 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccccc1O ZINC000013511515 555483113 /nfs/dbraw/zinc/48/31/13/555483113.db2.gz DWOBXNQSWUSUNN-ZASWBZMTSA-N 0 0 464.482 1.405 50 30 JDEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013683805 555577543 /nfs/dbraw/zinc/57/75/43/555577543.db2.gz HPVALBPFJLASCI-HXUWFJFHSA-N 0 0 451.479 1.779 50 30 JDEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013730917 555603483 /nfs/dbraw/zinc/60/34/83/555603483.db2.gz YALCHKIPUIMCQC-OAQYLSRUSA-N 0 0 454.527 1.956 50 30 JDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020064730 555624721 /nfs/dbraw/zinc/62/47/21/555624721.db2.gz ROLOMBHZUVBHAI-PEZBUJJGSA-N 0 0 457.581 1.196 50 30 JDEARN CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274038 555669702 /nfs/dbraw/zinc/66/97/02/555669702.db2.gz JVOPHGXSSLOAMQ-KRWDZBQOSA-N 0 0 463.498 1.267 50 30 JDEARN CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274046 555669722 /nfs/dbraw/zinc/66/97/22/555669722.db2.gz JKQQHSVDSOCHNW-KRWDZBQOSA-N 0 0 494.508 1.283 50 30 JDEARN C=CCn1cc(C(=O)NCC(OC)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 ZINC000020240490 555735483 /nfs/dbraw/zinc/73/54/83/555735483.db2.gz ARBAUVVDLIQUJZ-UHFFFAOYSA-N 0 0 477.583 1.957 50 30 JDEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O ZINC000014230175 555736705 /nfs/dbraw/zinc/73/67/05/555736705.db2.gz WUCDIIPXALXEKD-OAQYLSRUSA-N 0 0 451.512 1.706 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1 ZINC000014231488 555737587 /nfs/dbraw/zinc/73/75/87/555737587.db2.gz GIQJEPABKXHCEX-UHFFFAOYSA-N 0 0 452.536 1.827 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000014237131 555739687 /nfs/dbraw/zinc/73/96/87/555739687.db2.gz HUVBHROUTJRASA-UHFFFAOYSA-N 0 0 451.508 1.260 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000014245651 555748287 /nfs/dbraw/zinc/74/82/87/555748287.db2.gz FSGRBEOQJLVHHD-UHFFFAOYSA-N 0 0 470.507 1.443 50 30 JDEARN CCOC(CCNC(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)OCC 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/nfs/dbraw/zinc/00/43/16/556004316.db2.gz OBJHYHQCHCVCFV-UHFFFAOYSA-N 0 0 473.331 1.760 50 30 JDEARN C=CCn1c2ncn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2sc1=S ZINC000023106905 556008460 /nfs/dbraw/zinc/00/84/60/556008460.db2.gz PWMZYGLPJKLEQC-UHFFFAOYSA-N 0 0 465.582 1.181 50 30 JDEARN Cc1ccc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000023248896 556034716 /nfs/dbraw/zinc/03/47/16/556034716.db2.gz LSANPSCJMXJXHO-UHFFFAOYSA-N 0 0 497.621 1.644 50 30 JDEARN C=CCNC(=O)CN1CCN(Cn2nc(-c3cc(OC)c(OC)c(OC)c3)oc2=S)CC1 ZINC000023256940 556035587 /nfs/dbraw/zinc/03/55/87/556035587.db2.gz GBSIAXUISMWCAE-UHFFFAOYSA-N 0 0 463.560 1.776 50 30 JDEARN C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1 ZINC000023254116 556035634 /nfs/dbraw/zinc/03/56/34/556035634.db2.gz VCJBVLFWUBLTKA-IBGZPJMESA-N 0 0 479.647 1.272 50 30 JDEARN COc1ccccc1C[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000023408571 556051772 /nfs/dbraw/zinc/05/17/72/556051772.db2.gz 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1.892 50 30 JDEARN N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CC(N)=O)N[C@]31c3cc(F)ccc3NC1=O)CCCC2 ZINC000016010177 556109437 /nfs/dbraw/zinc/10/94/37/556109437.db2.gz NFAWCQBGFWYSGT-PAXILDSZSA-N 0 0 493.520 1.438 50 30 JDEARN N#Cc1nc2c(nc1C#N)n(CCCN1CCOCC1)c(N)c2S(=O)(=O)c1ccccc1 ZINC000023968751 556109603 /nfs/dbraw/zinc/10/96/03/556109603.db2.gz AZKQNDIYWIAMHM-UHFFFAOYSA-N 0 0 451.512 1.312 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C ZINC000012874482 556121564 /nfs/dbraw/zinc/12/15/64/556121564.db2.gz MCXFEPIGNNTCAA-UZZPUAPVSA-N 0 0 460.523 1.670 50 30 biogenic JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 ZINC000012916628 556135838 /nfs/dbraw/zinc/13/58/38/556135838.db2.gz XYNHPXZWVJMPRV-UHFFFAOYSA-N 0 0 452.492 1.358 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000016956653 556187534 /nfs/dbraw/zinc/18/75/34/556187534.db2.gz 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Cc1cc(S(=O)(=O)N2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)ccc1Br ZINC000013108103 556304870 /nfs/dbraw/zinc/30/48/70/556304870.db2.gz SMMAAFWHDJIVSF-LJQANCHMSA-N 0 0 469.405 1.872 50 30 JDEARN N#CCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1 ZINC000013109991 556310341 /nfs/dbraw/zinc/31/03/41/556310341.db2.gz YTRRBVMBGIPADA-UHFFFAOYSA-N 0 0 488.541 1.850 50 30 JDEARN C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000029867850 556359664 /nfs/dbraw/zinc/35/96/64/556359664.db2.gz XFPKPMQUDSYSHD-XWAFYUISSA-N 0 0 465.510 1.246 50 30 JDEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)CC2)o1 ZINC000031529652 556398900 /nfs/dbraw/zinc/39/89/00/556398900.db2.gz IAAWQPXANUIWQZ-UHFFFAOYSA-N 0 0 453.528 1.423 50 30 JDEARN CC(C)n1c(=O)[nH]c2cc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)ccc2c1=O ZINC000032035556 556412852 /nfs/dbraw/zinc/41/28/52/556412852.db2.gz CHRRWVSVAFMGQG-UHFFFAOYSA-N 0 0 469.523 1.994 50 30 JDEARN N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 ZINC000032731526 556477270 /nfs/dbraw/zinc/47/72/70/556477270.db2.gz IDMMGZGHOHWFJB-UHFFFAOYSA-N 0 0 476.580 1.166 50 30 JDEARN N#Cc1ccc(N2CCC(C(=O)NCc3ccccc3CS(=O)(=O)N3CCOCC3)CC2)nc1 ZINC000032879855 556520922 /nfs/dbraw/zinc/52/09/22/556520922.db2.gz NKSCFIWILOWGAO-UHFFFAOYSA-N 0 0 483.594 1.648 50 30 JDEARN Brc1cc2c(cc1CN=Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2 ZINC000008687199 562953277 /nfs/dbraw/zinc/95/32/77/562953277.db2.gz JTTHAPMQJKAWGV-SRZZPIQSSA-N 0 0 492.334 1.482 50 30 JDEARN C[C@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1 ZINC000034892475 563117498 /nfs/dbraw/zinc/11/74/98/563117498.db2.gz ONTVEQKHCJMMAA-INIZCTEOSA-N 0 0 451.618 1.841 50 30 JDEARN N#Cc1c2c(sc1NC(=O)CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)CCC2 ZINC000036379686 563127534 /nfs/dbraw/zinc/12/75/34/563127534.db2.gz PEWZAHHNBHRNRF-UHFFFAOYSA-N 0 0 488.591 1.825 50 30 JDEARN CCN(c1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1)S(C)(=O)=O ZINC000008707214 569594689 /nfs/dbraw/zinc/59/46/89/569594689.db2.gz CSNZLSDGGBCZMB-JOCHJYFZSA-N 0 0 454.508 1.994 50 30 JDEARN CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)ccc21 ZINC000008708751 569595215 /nfs/dbraw/zinc/59/52/15/569595215.db2.gz DNSLAVQOJWZPRP-QHCPKHFHSA-N 0 0 466.519 1.920 50 30 JDEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)N[C@H](C(=O)OCC)C(C)C)CC2)c1=O ZINC000064579462 569620339 /nfs/dbraw/zinc/62/03/39/569620339.db2.gz RWNORZARDFBXNO-SFHVURJKSA-N 0 0 456.547 1.833 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000033906763 569637361 /nfs/dbraw/zinc/63/73/61/569637361.db2.gz AAIRMPZFFMRCRI-OGQLAUOESA-N 0 0 464.482 1.318 50 30 JDEARN CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)cc2NC1=O ZINC000064890237 569643679 /nfs/dbraw/zinc/64/36/79/569643679.db2.gz RRHPVPBQPLOMOM-IBGZPJMESA-N 0 0 472.498 1.954 50 30 JDEARN C=CCNC(=O)N1CCO[C@@H](CN(CCN2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)C1 ZINC000034692276 569646478 /nfs/dbraw/zinc/64/64/78/569646478.db2.gz ACYYRZHWAYBQSE-FQEVSTJZSA-N 0 0 476.574 1.075 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCN3CCOCC3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791872 569660461 /nfs/dbraw/zinc/66/04/61/569660461.db2.gz JWLBOQCPAXQGJH-NRFANRHFSA-N 0 0 473.961 1.137 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCN3CCOCC3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791873 569660471 /nfs/dbraw/zinc/66/04/71/569660471.db2.gz JWLBOQCPAXQGJH-OAQYLSRUSA-N 0 0 473.961 1.137 50 30 JDEARN CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000034800030 569661104 /nfs/dbraw/zinc/66/11/04/569661104.db2.gz VHESBSQLAVYEED-UHFFFAOYSA-N 0 0 494.595 1.863 50 30 JDEARN N#Cc1cccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)c1 ZINC000067225613 569680866 /nfs/dbraw/zinc/68/08/66/569680866.db2.gz ZWHWRHHSWGIGLR-UHFFFAOYSA-N 0 0 477.550 1.858 50 30 JDEARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035355077 569681881 /nfs/dbraw/zinc/68/18/81/569681881.db2.gz 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30 fda JDEARN Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@H]([NH+](C)C)C([O-])=C(C(=O)NC(C)(C)C)C(=O)[C@@]1(O)C2=O ZINC000071766895 569697335 /nfs/dbraw/zinc/69/73/35/569697335.db2.gz YTWXKQXAYBPMTI-DEEXRXHISA-N 0 0 482.533 1.885 50 30 JDEARN CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C ZINC000072190311 569699849 /nfs/dbraw/zinc/69/98/49/569699849.db2.gz RCZJXCXNYGHNSR-UHFFFAOYSA-N 0 0 453.300 1.982 50 30 JDEARN C#CCN1c2cc3c(cc2[C@@]2(CC(=O)Nc4c2c(C)nn4-c2ncnc4[nH]cnc42)C1=O)OCCO3 ZINC000095472255 569723563 /nfs/dbraw/zinc/72/35/63/569723563.db2.gz FWNIEGNBIGKBDI-XMMPIXPASA-N 0 0 482.460 1.876 50 30 JDEARN CCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N2CCN(CC)CC2)CC1 ZINC000095537787 569726125 /nfs/dbraw/zinc/72/61/25/569726125.db2.gz GERVRKJLXUFAIK-UHFFFAOYSA-N 0 0 482.416 1.856 50 30 JDEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccccc4)C3=O)CC2)C(=O)C1 ZINC000100069560 569752330 /nfs/dbraw/zinc/75/23/30/569752330.db2.gz CSEUCAFGRVBPKJ-HXUWFJFHSA-N 0 0 452.555 1.368 50 30 JDEARN COC(=O)[C@@H]1C(=O)C(=CN[C@@H](C)C[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000100639919 569765934 /nfs/dbraw/zinc/76/59/34/569765934.db2.gz ALRYJPRJFPKDTE-AKLDSMBZSA-N 0 0 490.553 1.037 50 30 JDEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)C1 ZINC000100632673 569765945 /nfs/dbraw/zinc/76/59/45/569765945.db2.gz KHWTTYMJGZJOKG-HXUWFJFHSA-N 0 0 470.545 1.507 50 30 JDEARN O=C(CN1C(=O)[C@@H]2CCC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@H]2C1=O)N1CCCC1 ZINC000100796453 569770231 /nfs/dbraw/zinc/77/02/31/569770231.db2.gz DHTABPYGJGXTPA-PEDJGKMFSA-N 0 0 458.431 1.678 50 30 JDEARN C#CCn1c2ccccc2sc1=NC(=O)CSCC(=O)N1CCN(C(=O)OCC)CC1 ZINC000100825501 569771816 /nfs/dbraw/zinc/77/18/16/569771816.db2.gz NJLOCZSAQDCWOI-XDOYNYLZSA-N 0 0 460.581 1.797 50 30 JDEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100874730 569773529 /nfs/dbraw/zinc/77/35/29/569773529.db2.gz WDOHMRVEFHKPFK-XDOYNYLZSA-N 0 0 456.505 1.260 50 30 JDEARN CCN(CC)C(=O)CN1C(=O)[C@H]2CCC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]2C1=O ZINC000100922807 569775972 /nfs/dbraw/zinc/77/59/72/569775972.db2.gz CEZFLPQKPPGQCT-BIDHSYRISA-N 0 0 460.447 1.924 50 30 JDEARN CCN(CC)C(=O)CN1C(=O)[C@@H]2CCC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@@H]2C1=O ZINC000100922802 569775983 /nfs/dbraw/zinc/77/59/83/569775983.db2.gz CEZFLPQKPPGQCT-VHLZUNEDSA-N 0 0 460.447 1.924 50 30 JDEARN COC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC ZINC000101034034 569780127 /nfs/dbraw/zinc/78/01/27/569780127.db2.gz RVDUUVRRIXEPGN-HDICACEKSA-N 0 0 486.520 1.497 50 30 JDEARN COC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC ZINC000101034035 569780185 /nfs/dbraw/zinc/78/01/85/569780185.db2.gz RVDUUVRRIXEPGN-ROUUACIJSA-N 0 0 486.520 1.497 50 30 JDEARN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C(C)C)cc1 ZINC000101344348 569793832 /nfs/dbraw/zinc/79/38/32/569793832.db2.gz UPPZSWFUJMWHGA-HXUWFJFHSA-N 0 0 479.555 1.144 50 30 JDEARN COC(=O)[C@@H]1C(=O)C(=CN[C@H](C)C[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000102114253 569809772 /nfs/dbraw/zinc/80/97/72/569809772.db2.gz ALRYJPRJFPKDTE-FCGFUUMDSA-N 0 0 490.553 1.037 50 30 biogenic JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(c3ccccc3Cl)CC2)CC1 ZINC000039987707 569813341 /nfs/dbraw/zinc/81/33/41/569813341.db2.gz XUCIELBOILOTOE-UHFFFAOYSA-N 0 0 488.013 1.867 50 30 JDEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCS(N)(=O)=O)c1 ZINC000040119720 569816581 /nfs/dbraw/zinc/81/65/81/569816581.db2.gz JKOCEVPFCMTYRW-UHFFFAOYSA-N 0 0 457.961 1.740 50 30 JDEARN COCCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021863 569842348 /nfs/dbraw/zinc/84/23/48/569842348.db2.gz ABGWSOYTXQSNCA-UHFFFAOYSA-N 0 0 467.570 1.932 50 30 JDEARN COCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]CCc2ccccc2)CC1 ZINC000046022044 569842457 /nfs/dbraw/zinc/84/24/57/569842457.db2.gz PDCAPMKGZVRZLB-UHFFFAOYSA-N 0 0 467.570 1.585 50 30 JDEARN COc1ccc(/C=N\[C@@H]2[C@@H](OC(C)=O)O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000104255709 569844238 /nfs/dbraw/zinc/84/42/38/569844238.db2.gz ZRWXXTGEPJCVTH-JGEGVQQBSA-N 0 0 481.523 1.914 50 30 JDEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 ZINC000046135039 569845046 /nfs/dbraw/zinc/84/50/46/569845046.db2.gz RXXPCTTULZYIIM-UHFFFAOYSA-N 0 0 454.483 1.717 50 30 JDEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135080 569845109 /nfs/dbraw/zinc/84/51/09/569845109.db2.gz CZJJMIZQLOTEGR-UHFFFAOYSA-N 0 0 468.510 1.775 50 30 JDEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046135091 569845118 /nfs/dbraw/zinc/84/51/18/569845118.db2.gz MDTKZXKELNAKKI-UHFFFAOYSA-N 0 0 467.526 1.946 50 30 JDEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCN3CCOCC3)[C@@H]2C1 ZINC000104920660 569847343 /nfs/dbraw/zinc/84/73/43/569847343.db2.gz XXARNUCYEYTCSU-RDGATRHJSA-N 0 0 490.564 1.782 50 30 JDEARN COC(=O)[C@H]1C(=O)C(=CN[C@H](C)C[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000229996014 570043248 /nfs/dbraw/zinc/04/32/48/570043248.db2.gz ALRYJPRJFPKDTE-UJIRGMFGSA-N 0 0 490.553 1.037 50 30 biogenic JDEARN COC(=O)[C@@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252441233 570080496 /nfs/dbraw/zinc/08/04/96/570080496.db2.gz LLNUFVTVLZRLCP-GBPOLFSSSA-N 0 0 455.467 1.060 50 30 JDEARN Cc1ccccc1C(=O)C=c1sc(=Cc2cccc(C#N)c2)c(=O)n1CC(=O)NC[C@H]1CCCO1 ZINC000252452852 570080878 /nfs/dbraw/zinc/08/08/78/570080878.db2.gz IGVIEOSNPRAJHP-OAQYLSRUSA-N 0 0 487.581 1.877 50 30 JDEARN CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NCc3nc(C)no3)C1=O)O2 ZINC000253407784 570097289 /nfs/dbraw/zinc/09/72/89/570097289.db2.gz KEHOPCNCFBFMNR-GOOYREHVSA-N 0 0 496.476 1.166 50 30 biogenic JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]21C ZINC000253501856 570102635 /nfs/dbraw/zinc/10/26/35/570102635.db2.gz GUCAKFHFJFTIBZ-JCKXTUCPSA-N 0 0 478.513 1.762 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1O ZINC000253532392 570103222 /nfs/dbraw/zinc/10/32/22/570103222.db2.gz DWOBXNQSWUSUNN-HNNXBMFYSA-N 0 0 464.482 1.817 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C ZINC000254852731 570106396 /nfs/dbraw/zinc/10/63/96/570106396.db2.gz MCXFEPIGNNTCAA-XLPCTQPQSA-N 0 0 460.523 1.670 50 30 JDEARN C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O ZINC000257356613 570153535 /nfs/dbraw/zinc/15/35/35/570153535.db2.gz JIVIIFWTEUUGLE-YQDJYLBVSA-N 0 0 458.548 1.858 50 30 JDEARN CC(=O)OCC(=O)[C@]1(O)[C@@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257358909 570153799 /nfs/dbraw/zinc/15/37/99/570153799.db2.gz XDZRYSBQKQXWMD-FIGSMAHISA-N 0 0 460.523 1.670 50 30 JDEARN CC(=O)OCC(=O)[C@]1(O)[C@@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000257358911 570153814 /nfs/dbraw/zinc/15/38/14/570153814.db2.gz XDZRYSBQKQXWMD-YQZRGZCQSA-N 0 0 460.523 1.670 50 30 JDEARN Cc1ccccc1-c1noc(CN2CCN(C(=O)NC[C@H]([C@H]3CCOC3)N3CCOCC3)CC2)n1 ZINC000328590323 570179002 /nfs/dbraw/zinc/17/90/02/570179002.db2.gz JPCVLOJKHZJIAL-RBBKRZOGSA-N 0 0 484.601 1.814 50 30 JDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(O)cc3)sc2=C(C#N)[C@H]1c1ccc(O)cc1 ZINC000003117463 194228124 /nfs/dbraw/zinc/22/81/24/194228124.db2.gz YGDAZDBNHJGUDJ-ZYNFKGNASA-N 0 0 461.499 1.312 50 30 JDEARN N#CCn1c(COC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O ZINC000003431442 194322338 /nfs/dbraw/zinc/32/23/38/194322338.db2.gz NHWYNFLGDXLGKA-UHFFFAOYSA-N 0 0 460.899 1.985 50 30 JDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O ZINC000003435109 194323716 /nfs/dbraw/zinc/32/37/16/194323716.db2.gz GZDUFTWMAVFTHB-MRXNPFEDSA-N 0 0 463.537 1.808 50 30 JDEARN CCOC(=O)N1CCN(C(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 ZINC000004057355 194373233 /nfs/dbraw/zinc/37/32/33/194373233.db2.gz ORQIWOLUGMYEPN-JKSUJKDBSA-N 0 0 452.558 1.090 50 30 JDEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000009377029 194723390 /nfs/dbraw/zinc/72/33/90/194723390.db2.gz ANOXCJCWQVRBCT-UHFFFAOYSA-N 0 0 463.473 1.550 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)OCCOc2ccc(C#N)cc2)c1 ZINC000012641143 195070708 /nfs/dbraw/zinc/07/07/08/195070708.db2.gz NKYBJLNJKVDTPO-UHFFFAOYSA-N 0 0 459.524 1.881 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C2CCCC2)CC1 ZINC000012688680 195086934 /nfs/dbraw/zinc/08/69/34/195086934.db2.gz ZXMVKDDTNLOBAK-UHFFFAOYSA-N 0 0 461.573 1.285 50 30 JDEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020649219 195195597 /nfs/dbraw/zinc/19/55/97/195195597.db2.gz HYHNFWMWMDDTIM-QGZVFWFLSA-N 0 0 469.586 1.872 50 30 JDEARN O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000058170527 195370837 /nfs/dbraw/zinc/37/08/37/195370837.db2.gz MQYAKIYTBYKMDK-OAHLLOKOSA-N 0 0 465.963 1.152 50 30 JDEARN CC(C)(COS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000058895679 195386314 /nfs/dbraw/zinc/38/63/14/195386314.db2.gz XHPFFZYBMYEZQS-UHFFFAOYSA-N 0 0 459.458 1.965 50 30 JDEARN N#Cc1ccccc1NC(=O)COC(=O)/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000096480063 130099405 /nfs/dbraw/zinc/09/94/05/130099405.db2.gz CMEKFNOKRAQFCO-YFHOEESVSA-N 0 0 455.492 1.774 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102547749 130201383 /nfs/dbraw/zinc/20/13/83/130201383.db2.gz PXFICWDYVTYNPI-HOGKFDNTSA-N 0 0 466.490 1.917 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102589158 130218228 /nfs/dbraw/zinc/21/82/28/130218228.db2.gz PMZOKMVHUDYXQA-NHFXJNLRSA-N 0 0 490.534 1.719 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 ZINC000102715368 130261580 /nfs/dbraw/zinc/26/15/80/130261580.db2.gz YEENCJJQIVSWOE-MOBKVPTQSA-N 0 0 465.506 1.997 50 30 JDEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102735907 130280643 /nfs/dbraw/zinc/28/06/43/130280643.db2.gz QQHMAGCMWOMHHV-JBCNATCCSA-N 0 0 454.527 1.799 50 30 JDEARN COc1cccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102751990 130291115 /nfs/dbraw/zinc/29/11/15/130291115.db2.gz AEPLDWMRARSHPZ-MRJHHRETSA-N 0 0 452.511 1.856 50 30 JDEARN Cc1cccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c1 ZINC000102765680 130294748 /nfs/dbraw/zinc/29/47/48/130294748.db2.gz FJCXXWAYOPXEGU-NMWGTECJSA-N 0 0 473.580 1.683 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C ZINC000102860654 130331544 /nfs/dbraw/zinc/33/15/44/130331544.db2.gz WDRQMZZNDBTTGJ-ASBZNUFUSA-N 0 0 468.510 1.567 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000102886994 130367658 /nfs/dbraw/zinc/36/76/58/130367658.db2.gz HMWMTMQNVUKVCG-GHNGSUTGSA-N 0 0 457.395 1.934 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c1C ZINC000102928326 130402195 /nfs/dbraw/zinc/40/21/95/130402195.db2.gz QTXUPGAUWICEAY-OBVHCKHUSA-N 0 0 482.537 1.957 50 30 JDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000016229650 518289793 /nfs/dbraw/zinc/28/97/93/518289793.db2.gz VWNPZFQOWWETCL-UHFFFAOYSA-N 0 0 481.983 1.398 50 30 JDEARN C#CCOC[C@H](O)CN(CCCOC)Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1 ZINC000036207259 518308729 /nfs/dbraw/zinc/30/87/29/518308729.db2.gz HCKYVMKIOQEYCP-OAHLLOKOSA-N 0 0 451.545 1.319 50 30 JDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2sc1=NC(=O)CS(=O)(=O)Cc1ccccc1 ZINC000012311019 518345541 /nfs/dbraw/zinc/34/55/41/518345541.db2.gz XYRDFNHBVFDDKI-XUTLUUPISA-N 0 0 463.562 1.026 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057684 518453879 /nfs/dbraw/zinc/45/38/79/518453879.db2.gz MFNUMXBFBJVCSU-AFSAKMMISA-N 0 0 492.536 1.724 50 30 JDEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(C)c2cc1Cl ZINC000009134804 518611639 /nfs/dbraw/zinc/61/16/39/518611639.db2.gz CDSLBVCECKSKNB-HOTGVXAUSA-N 0 0 455.916 1.526 50 30 JDEARN C=C1C[S@@](=O)[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000012379057 518666673 /nfs/dbraw/zinc/66/66/73/518666673.db2.gz HBKWKOGDTHDLLR-CVZHEFKPSA-N 0 0 499.501 1.057 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)NN3CCOCC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035971944 518854366 /nfs/dbraw/zinc/85/43/66/518854366.db2.gz IMNAXWHVUYPQDW-LJQANCHMSA-N 0 0 479.459 1.417 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC(C(=O)OCC)CC3)C2)[C@@H](c2cccc(F)c2)NC1=O ZINC000035969073 518854468 /nfs/dbraw/zinc/85/44/68/518854468.db2.gz OYEAWIOOUCOWAK-JOCHJYFZSA-N 0 0 484.528 1.976 50 30 JDEARN C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCc3ccncc3)C2)CC1=O ZINC000014535264 518871967 /nfs/dbraw/zinc/87/19/67/518871967.db2.gz DKXNCLKDIRSURK-VWNXMTODSA-N 0 0 492.576 1.881 50 30 JDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC ZINC000000989387 518879001 /nfs/dbraw/zinc/87/90/01/518879001.db2.gz DUMAGXIPQVCCOH-XMMPIXPASA-N 0 0 470.478 1.601 50 30 JDEARN C=CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12 ZINC000035871994 518920683 /nfs/dbraw/zinc/92/06/83/518920683.db2.gz VBQQBJDFTNRNPC-UYAOXDASSA-N 0 0 466.504 1.529 50 30 JDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009489365 518972731 /nfs/dbraw/zinc/97/27/31/518972731.db2.gz BPPZWYFLBVORAZ-QGZVFWFLSA-N 0 0 457.483 1.670 50 30 JDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000002482375 518975368 /nfs/dbraw/zinc/97/53/68/518975368.db2.gz QLXNTLRIDDVZQX-QHCPKHFHSA-N 0 0 456.451 1.211 50 30 JDEARN C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000026191661 519078008 /nfs/dbraw/zinc/07/80/08/519078008.db2.gz BGSQWLOHONYAPP-HDICACEKSA-N 0 0 468.645 1.875 50 30 JDEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000019314530 519160225 /nfs/dbraw/zinc/16/02/25/519160225.db2.gz OTCRLEDXMSBFKE-MRXNPFEDSA-N 0 0 462.597 1.006 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)c1=O ZINC000009951508 519164235 /nfs/dbraw/zinc/16/42/35/519164235.db2.gz VGRATZANJPLACV-HXUWFJFHSA-N 0 0 475.505 1.823 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)c1=O ZINC000013113393 519164261 /nfs/dbraw/zinc/16/42/61/519164261.db2.gz GXJUOJDTCDFOGA-FQEVSTJZSA-N 0 0 491.504 1.523 50 30 JDEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000032579275 519202345 /nfs/dbraw/zinc/20/23/45/519202345.db2.gz FCOXXDHQIMONOP-INIZCTEOSA-N 0 0 459.572 1.844 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3 ZINC000003249071 519230429 /nfs/dbraw/zinc/23/04/29/519230429.db2.gz GWHYYYBJCVPVNH-UHFFFAOYSA-N 0 0 473.580 1.477 50 30 JDEARN C=CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 ZINC000009058193 519235379 /nfs/dbraw/zinc/23/53/79/519235379.db2.gz UDMFACJHOSPCAW-KRWDZBQOSA-N 0 0 495.565 1.906 50 30 JDEARN C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000003457697 519254689 /nfs/dbraw/zinc/25/46/89/519254689.db2.gz BVNBKLDUHOECMI-CYBMUJFWSA-N 0 0 466.589 1.837 50 30 JDEARN CC(=O)C1=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000021149301 519370441 /nfs/dbraw/zinc/37/04/41/519370441.db2.gz KFPLTEPAVVSHKP-UHFFFAOYSA-N 0 0 468.487 1.841 50 30 JDEARN CC(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)Oc2ccccc21 ZINC000023557812 519635008 /nfs/dbraw/zinc/63/50/08/519635008.db2.gz LDYLIWDEIZNWKF-FQEVSTJZSA-N 0 0 454.508 1.205 50 30 JDEARN CC(C)CN(CCC#N)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009584060 519714983 /nfs/dbraw/zinc/71/49/83/519714983.db2.gz PLDFYFDNFNXBSU-KRWDZBQOSA-N 0 0 454.549 1.991 50 30 JDEARN CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12 ZINC000016034504 519750462 /nfs/dbraw/zinc/75/04/62/519750462.db2.gz GHQFWLOSZZWTAP-IAGYGMIVSA-N 0 0 462.428 1.728 50 30 JDEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313420 519772542 /nfs/dbraw/zinc/77/25/42/519772542.db2.gz GDLAONRFGAEGDX-WKDSQPHHSA-N 0 0 495.334 1.123 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000003624825 520557740 /nfs/dbraw/zinc/55/77/40/520557740.db2.gz AUSJFHHQBHKPTJ-ZCYQVOJMSA-N 0 0 467.474 1.392 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000012419986 520558042 /nfs/dbraw/zinc/55/80/42/520558042.db2.gz XATZOOSJXQMREC-JTHBVZDNSA-N 0 0 452.419 1.283 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000012419992 520559121 /nfs/dbraw/zinc/55/91/21/520559121.db2.gz XATZOOSJXQMREC-FYYLOGMGSA-N 0 0 452.419 1.283 50 30 JDEARN CCOC(=O)C1CCN(C(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 ZINC000009860425 520572694 /nfs/dbraw/zinc/57/26/94/520572694.db2.gz WLTQCVGMJFLDKJ-IAGOWNOFSA-N 0 0 451.570 1.591 50 30 JDEARN CCOc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1 ZINC000015945559 520642592 /nfs/dbraw/zinc/64/25/92/520642592.db2.gz HVBSDFQCAPYEDT-VULFUBBASA-N 0 0 488.520 1.535 50 30 JDEARN CC1(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000045913527 520685156 /nfs/dbraw/zinc/68/51/56/520685156.db2.gz CFARFFKPQDYKFH-UHFFFAOYSA-N 0 0 468.535 1.842 50 30 JDEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000009329365 521730966 /nfs/dbraw/zinc/73/09/66/521730966.db2.gz JUTOCFPSMFNQMK-BAVOEBSPSA-N 0 0 465.506 1.863 50 30 JDEARN CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023303140 521989189 /nfs/dbraw/zinc/98/91/89/521989189.db2.gz XZTWJKMJCJEQCI-UHFFFAOYSA-N 0 0 481.622 1.906 50 30 JDEARN CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 ZINC000023103862 522411498 /nfs/dbraw/zinc/41/14/98/522411498.db2.gz PFEYVGXFRXNUPX-UHFFFAOYSA-N 0 0 485.566 1.808 50 30 JDEARN CN(CC(=O)Nc1ccccc1S(=O)(=O)N1CCCCC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000040150660 522520552 /nfs/dbraw/zinc/52/05/52/522520552.db2.gz VQKXCKBNHVLDDZ-UHFFFAOYSA-N 0 0 476.580 1.992 50 30 JDEARN COc1cc([C@@H]2[C@]3(C#N)C(N)=NC(SCCO)(SCCO)[C@]23C#N)cc(OC)c1OC ZINC000012418641 522936213 /nfs/dbraw/zinc/93/62/13/522936213.db2.gz RTRCUKIDCOIZQI-BHIYHBOVSA-N 0 0 464.569 1.305 50 30 JDEARN CN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000001413543 523737302 /nfs/dbraw/zinc/73/73/02/523737302.db2.gz QBTLUOIZPWTKMA-UHFFFAOYSA-N 0 0 453.476 1.137 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@]12c1ccccc1N(C)C2=O ZINC000009281684 523794707 /nfs/dbraw/zinc/79/47/07/523794707.db2.gz LPQMYFFBHXMXOV-DEOSSOPVSA-N 0 0 450.447 1.813 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12c1ccccc1N(C)C2=O ZINC000012465973 523796293 /nfs/dbraw/zinc/79/62/93/523796293.db2.gz IQBKXOYKIQLOBY-DEOSSOPVSA-N 0 0 499.545 1.292 50 30 JDEARN COCCNC(=O)CN1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]CCc2ccccc2)CC1 ZINC000021047162 523891918 /nfs/dbraw/zinc/89/19/18/523891918.db2.gz WNRMATFCSKUKGN-UHFFFAOYSA-N 0 0 467.570 1.585 50 30 JDEARN CN(C)/C=N/c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)/N=C/N(C)C)cc2)s1 ZINC000012413892 523968873 /nfs/dbraw/zinc/96/88/73/523968873.db2.gz SOPGYRUGIDYQLU-ODPUSEOTSA-N 0 0 455.591 1.769 50 30 JDEARN COCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@]12c1cc(Br)ccc1NC2=O ZINC000002090657 523970266 /nfs/dbraw/zinc/97/02/66/523970266.db2.gz WQRVTIXIHKHZQV-LJQANCHMSA-N 0 0 451.273 1.892 50 30 JDEARN COC(=O)[C@]1(C#N)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000009216280 524007136 /nfs/dbraw/zinc/00/71/36/524007136.db2.gz LLNUFVTVLZRLCP-XWQURZDVSA-N 0 0 455.467 1.060 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C ZINC000004040194 524020953 /nfs/dbraw/zinc/02/09/53/524020953.db2.gz HSOGQOHAPPJRHW-HXUWFJFHSA-N 0 0 468.510 1.724 50 30 JDEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000022792190 524288098 /nfs/dbraw/zinc/28/80/98/524288098.db2.gz QQGZPHBSVAXAFL-KRWDZBQOSA-N 0 0 459.616 1.692 50 30 JDEARN COc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1S(=O)(=O)N1CCOCC1 ZINC000009507743 524401972 /nfs/dbraw/zinc/40/19/72/524401972.db2.gz KYJYSDLAXOIQRM-UHFFFAOYSA-N 0 0 469.523 1.309 50 30 JDEARN COc1ccc(OC)c(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1 ZINC000001926244 524873454 /nfs/dbraw/zinc/87/34/54/524873454.db2.gz GLVUITVUSCCTTC-BRVJYZJNSA-N 0 0 460.508 1.249 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3sccc3C#N)CC2)cc1OC ZINC000021842081 525036877 /nfs/dbraw/zinc/03/68/77/525036877.db2.gz KTUZYPRGWDSBCY-UHFFFAOYSA-N 0 0 464.569 1.972 50 30 JDEARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022791857 525548743 /nfs/dbraw/zinc/54/87/43/525548743.db2.gz LBENHQPXDGEHIJ-UHFFFAOYSA-N 0 0 497.621 1.644 50 30 JDEARN Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)n(-c2ccccc2)n1C ZINC000035413501 525834732 /nfs/dbraw/zinc/83/47/32/525834732.db2.gz FPVUUUHHVLSOKA-UHFFFAOYSA-N 0 0 494.577 1.301 50 30 JDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1 ZINC000009437312 525945872 /nfs/dbraw/zinc/94/58/72/525945872.db2.gz WSTFPQIOKUJFST-BAVOEBSPSA-N 0 0 465.506 1.863 50 30 JDEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)o1 ZINC000020392329 526023878 /nfs/dbraw/zinc/02/38/78/526023878.db2.gz KGSHTPOYBNBDCD-DEOSSOPVSA-N 0 0 451.479 1.629 50 30 JDEARN CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] ZINC000009963675 526051592 /nfs/dbraw/zinc/05/15/92/526051592.db2.gz PBPKBAGEQRBPQJ-UHFFFAOYSA-N 0 0 470.529 1.481 50 30 JDEARN CSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] ZINC000009550688 526053910 /nfs/dbraw/zinc/05/39/10/526053910.db2.gz RKNQCSRSLRPHIX-ZDUSSCGKSA-N 0 0 484.556 1.869 50 30 JDEARN Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000009860728 526117237 /nfs/dbraw/zinc/11/72/37/526117237.db2.gz UDJSATOHPPBARG-ZWKOTPCHSA-N 0 0 472.596 1.237 50 30 JDEARN Fc1c(F)c(F)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c(F)c1F ZINC000012343609 526292735 /nfs/dbraw/zinc/29/27/35/526292735.db2.gz OILKNFDVOJOCDH-PGGKNCGUSA-N 0 0 459.379 1.686 50 30 JDEARN N#CC1(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1 ZINC000021172844 526435226 /nfs/dbraw/zinc/43/52/26/526435226.db2.gz VBJBZGYIQSETLV-UHFFFAOYSA-N 0 0 491.566 1.744 50 30 JDEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000009284065 526442269 /nfs/dbraw/zinc/44/22/69/526442269.db2.gz XIUPOTPDVFQCHV-UHFFFAOYSA-N 0 0 470.507 1.229 50 30 JDEARN N#CCc1ccc(NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 ZINC000012922506 526483894 /nfs/dbraw/zinc/48/38/94/526483894.db2.gz FRJLGIKREALKEK-UHFFFAOYSA-N 0 0 452.492 1.867 50 30 JDEARN N#Cc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022805477 526613641 /nfs/dbraw/zinc/61/36/41/526613641.db2.gz MFTZFGAXUVCBIC-XMMPIXPASA-N 0 0 466.607 1.892 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1 ZINC000035268040 526748593 /nfs/dbraw/zinc/74/85/93/526748593.db2.gz XJZSPBRBLIXHDC-UHFFFAOYSA-N 0 0 473.580 1.152 50 30 JDEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033579445 526770602 /nfs/dbraw/zinc/77/06/02/526770602.db2.gz JWHKOFMQZXOYPO-UTCJRWHESA-N 0 0 461.521 1.836 50 30 JDEARN NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000009127786 526948000 /nfs/dbraw/zinc/94/80/00/526948000.db2.gz UIDKGFHAKFFZKI-UHFFFAOYSA-N 0 0 459.484 1.443 50 30 JDEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000009282534 527120039 /nfs/dbraw/zinc/12/00/39/527120039.db2.gz ZSJPQPGQAQXMON-PZLKWIMZSA-N 0 0 452.446 1.448 50 30 JDEARN Cn1c2nc(SCC#N)n(Cc3cc4c(cc3Br)OCO4)c2c(=O)n(C)c1=O ZINC000009409720 527122782 /nfs/dbraw/zinc/12/27/82/527122782.db2.gz GKTCHSJWHZMKGS-UHFFFAOYSA-N 0 0 464.301 1.589 50 30 JDEARN O=C(Nc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cc(N2CCOCC2)ccn1 ZINC000023989892 527237652 /nfs/dbraw/zinc/23/76/52/527237652.db2.gz SRNLWXLEILTRJX-MRXNPFEDSA-N 0 0 480.568 1.020 50 30 JDEARN O=C(NC1=C(N[C@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccc(Br)o1 ZINC000009090425 527480196 /nfs/dbraw/zinc/48/01/96/527480196.db2.gz NLGHHQVZLVESAV-JTQLQIEISA-N 0 0 479.308 1.839 50 30 JDEARN Nc1ncnc2c1nc(N=NCc1ccccc1OCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000009886207 527576233 /nfs/dbraw/zinc/57/62/33/527576233.db2.gz AUVIRAFZUOZRQR-PIKVZPQASA-N 0 0 491.508 1.045 50 30 JDEARN CN1c2ccccc2[C@]2(C1=O)C(=C([O-])c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CCC[NH+](C)C ZINC000102620397 535832611 /nfs/dbraw/zinc/83/26/11/535832611.db2.gz GJGRJXGTYBVKML-CESHLQFJSA-N 0 0 477.517 1.962 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(OC)c1 ZINC000102745726 536567936 /nfs/dbraw/zinc/56/79/36/536567936.db2.gz FCWQFDDBCCBVGX-MRJHHRETSA-N 0 0 453.495 1.853 50 30 JDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000002362874 554166518 /nfs/dbraw/zinc/16/65/18/554166518.db2.gz QLXNTLRIDDVZQX-HSZRJFAPSA-N 0 0 456.451 1.211 50 30 JDEARN COc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC ZINC000002362668 554166562 /nfs/dbraw/zinc/16/65/62/554166562.db2.gz CIOBTCBETDSSFP-ONNFQVAWSA-N 0 0 463.541 1.192 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C\c3cccc(OC)c3)sc2=C(C#N)[C@H]1c1cccc(OC)c1 ZINC000002371961 554170946 /nfs/dbraw/zinc/17/09/46/554170946.db2.gz DGJJVPDAUMSKCZ-PYIVIEQSSA-N 0 0 475.526 1.528 50 30 JDEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 ZINC000002646524 554263916 /nfs/dbraw/zinc/26/39/16/554263916.db2.gz SRMVOWPBEQDGFZ-FQEVSTJZSA-N 0 0 479.584 1.904 50 30 JDEARN N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000003316890 554449958 /nfs/dbraw/zinc/44/99/58/554449958.db2.gz MMNKHGRUKXHJLM-UHFFFAOYSA-N 0 0 457.508 1.694 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3O)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351535 554488937 /nfs/dbraw/zinc/48/89/37/554488937.db2.gz KMXPTQJKYPBUBR-CJEGQJQSSA-N 0 0 484.900 1.668 50 30 JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008809493 554688524 /nfs/dbraw/zinc/68/85/24/554688524.db2.gz OVXBEOMLPGIAEB-FVWOBLMASA-N 0 0 498.927 1.971 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)CC1 ZINC000008825008 554712774 /nfs/dbraw/zinc/71/27/74/554712774.db2.gz BRRJHHLALSGWJB-KRWDZBQOSA-N 0 0 456.499 1.583 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C ZINC000008860133 554756529 /nfs/dbraw/zinc/75/65/29/554756529.db2.gz RHUUMFHIFADVFN-HXUWFJFHSA-N 0 0 468.510 1.724 50 30 JDEARN CC(COc1ccc(Cl)cc1Cl)N=Nc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000008918560 554815248 /nfs/dbraw/zinc/81/52/48/554815248.db2.gz CJQACVUJEJELMU-RDMUAEILSA-N 0 0 498.327 1.194 50 30 biogenic JDEARN COc1ccc(C=NN=CCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c(OC)c1 ZINC000008926292 554822792 /nfs/dbraw/zinc/82/27/92/554822792.db2.gz BBFSQLXKTQTUJL-BYUREWLESA-N 0 0 453.503 1.536 50 30 JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008935129 554829939 /nfs/dbraw/zinc/82/99/39/554829939.db2.gz PYFCSWYUEDBLJX-OWLNGIFZSA-N 0 0 480.481 1.023 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008973257 554844550 /nfs/dbraw/zinc/84/45/50/554844550.db2.gz PCAFSROOGQQYQQ-JKHIYUEESA-N 0 0 464.482 1.323 50 30 JDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000009129233 554927053 /nfs/dbraw/zinc/92/70/53/554927053.db2.gz SVLZOPBEYVHZDU-UHFFFAOYSA-N 0 0 467.350 1.543 50 30 JDEARN CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009245013 555020405 /nfs/dbraw/zinc/02/04/05/555020405.db2.gz IAFVGTODMCWBFY-LJQANCHMSA-N 0 0 496.636 1.456 50 30 JDEARN C=CCc1cc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc(OC)c1O ZINC000009281233 555050617 /nfs/dbraw/zinc/05/06/17/555050617.db2.gz HTBORDKFRLPJDH-LZGJWPFVSA-N 0 0 469.523 1.997 50 30 JDEARN O=[N+]([O-])c1cccc(-n2cccc2CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000009296501 555073335 /nfs/dbraw/zinc/07/33/35/555073335.db2.gz RGPZYDLBODNWMW-XQNSMLJCSA-N 0 0 479.501 1.690 50 30 JDEARN C=C(C)Cn1c(NN=C2c3cc(Br)ccc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009327419 555097482 /nfs/dbraw/zinc/09/74/82/555097482.db2.gz HLKLMKOWRZSVDO-UHFFFAOYSA-N 0 0 472.303 1.541 50 30 JDEARN CCN1CCN(C2=C(NS(=O)(=O)c3ccc(NC(C)=O)cc3)C(=O)c3ccccc3C2=O)CC1 ZINC000009370892 555133210 /nfs/dbraw/zinc/13/32/10/555133210.db2.gz KITPTJAHIMBHLF-UHFFFAOYSA-N 0 0 482.562 1.852 50 30 JDEARN COCCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2Cc1ccccc1 ZINC000009491145 555268009 /nfs/dbraw/zinc/26/80/09/555268009.db2.gz GSGHXTDESLDPPI-UHFFFAOYSA-N 0 0 458.478 1.565 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 ZINC000013230592 555369927 /nfs/dbraw/zinc/36/99/27/555369927.db2.gz AAIRMPZFFMRCRI-UPVZUOOXSA-N 0 0 464.482 1.318 50 30 JDEARN Cn1c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357765 555384984 /nfs/dbraw/zinc/38/49/84/555384984.db2.gz ZSMOXJHBJAWFRI-UHFFFAOYSA-N 0 0 495.561 1.775 50 30 JDEARN C=CCn1c(C)cc(C(=O)COn2nnc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1C ZINC000009593619 555408934 /nfs/dbraw/zinc/40/89/34/555408934.db2.gz SVJKPXJJPCPPBU-UHFFFAOYSA-N 0 0 459.528 1.368 50 30 JDEARN N#CC1(NC(=O)CNc2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)CCCC1 ZINC000009604372 555431083 /nfs/dbraw/zinc/43/10/83/555431083.db2.gz XPUVWEHZBSKNGN-SFHVURJKSA-N 0 0 491.614 1.663 50 30 JDEARN CC(C)Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000013549875 555491264 /nfs/dbraw/zinc/49/12/64/555491264.db2.gz PNQYFWBKCNFHJR-UHFFFAOYSA-N 0 0 460.292 1.610 50 30 JDEARN CC(=O)N1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)Oc2ccccc21 ZINC000009812380 555520159 /nfs/dbraw/zinc/52/01/59/555520159.db2.gz LDYLIWDEIZNWKF-HXUWFJFHSA-N 0 0 454.508 1.205 50 30 JDEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2SC(C)=O)cc1 ZINC000019878612 555524577 /nfs/dbraw/zinc/52/45/77/555524577.db2.gz SYGSHONEZGUPCU-QWXJGMCGSA-N 0 0 481.523 1.914 50 30 JDEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000013720045 555595882 /nfs/dbraw/zinc/59/58/82/555595882.db2.gz MQPJMBJOLAOROI-NRFANRHFSA-N 0 0 454.527 1.956 50 30 JDEARN COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013730914 555603387 /nfs/dbraw/zinc/60/33/87/555603387.db2.gz YALCHKIPUIMCQC-NRFANRHFSA-N 0 0 454.527 1.956 50 30 JDEARN CCc1cccc(OC[C@H](O)Cn2c(N=NCc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274044 555669641 /nfs/dbraw/zinc/66/96/41/555669641.db2.gz JKQQHSVDSOCHNW-QGZVFWFLSA-N 0 0 494.508 1.283 50 30 JDEARN C=CCNc1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cs1 ZINC000014242765 555744906 /nfs/dbraw/zinc/74/49/06/555744906.db2.gz HBZKWQWCPVHMCF-UHFFFAOYSA-N 0 0 468.532 1.570 50 30 JDEARN C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C(=O)NC1(C#N)CCCCC1 ZINC000010933341 555747962 /nfs/dbraw/zinc/74/79/62/555747962.db2.gz ZGILMCZFOUUBKZ-HNNXBMFYSA-N 0 0 467.519 1.735 50 30 JDEARN N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)CC2)cc1 ZINC000014249888 555752711 /nfs/dbraw/zinc/75/27/11/555752711.db2.gz UHIBXRSJVPLILP-AREMUKBSSA-N 0 0 457.534 1.986 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)CC1 ZINC000014391526 555801625 /nfs/dbraw/zinc/80/16/25/555801625.db2.gz FSKAOUPFRIVYKB-UHFFFAOYSA-N 0 0 479.518 1.866 50 30 JDEARN CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc(C#N)cn4)CC3)CC2)cc1 ZINC000014414139 555813223 /nfs/dbraw/zinc/81/32/23/555813223.db2.gz VLCWFLZVTHTLPJ-UHFFFAOYSA-N 0 0 481.578 1.905 50 30 JDEARN C=CCN1C[C@@H](C(=O)N2CC(=O)N(Cc3cccc(OC)c3)C[C@H](OCC3CC3)C2)CC1=O ZINC000014541068 555831422 /nfs/dbraw/zinc/83/14/22/555831422.db2.gz JJMLSVYYARPIJN-UNMCSNQZSA-N 0 0 455.555 1.696 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1OC ZINC000022056437 555867206 /nfs/dbraw/zinc/86/72/06/555867206.db2.gz DHPPJCIQWAFLTL-GOSISDBHSA-N 0 0 461.540 1.322 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2ncn(-c3ccccc3)n2)CC1 ZINC000022239702 555895210 /nfs/dbraw/zinc/89/52/10/555895210.db2.gz SLMYGMDMEYKZMZ-UHFFFAOYSA-N 0 0 468.564 1.764 50 30 JDEARN C=CCNC(=O)CN1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)CC1 ZINC000022242727 555896146 /nfs/dbraw/zinc/89/61/46/555896146.db2.gz OPIDWEZNKPSXBY-KRWDZBQOSA-N 0 0 453.465 1.213 50 30 JDEARN COc1cccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c(=O)oc21 ZINC000015527506 555913487 /nfs/dbraw/zinc/91/34/87/555913487.db2.gz YJIJTTNWKCYSTE-UHFFFAOYSA-N 0 0 453.476 1.820 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000023317887 556040482 /nfs/dbraw/zinc/04/04/82/556040482.db2.gz POFDZYWGUYNAFF-UHFFFAOYSA-N 0 0 470.551 1.550 50 30 JDEARN COc1ccccc1C[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000023408568 556051641 /nfs/dbraw/zinc/05/16/41/556051641.db2.gz AYAWSKYXTIVPLE-XMMPIXPASA-N 0 0 497.577 1.384 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)CC1 ZINC000023424157 556052532 /nfs/dbraw/zinc/05/25/32/556052532.db2.gz IDBNHYHBOUDDEX-QFIPXVFZSA-N 0 0 485.591 1.667 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 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/nfs/dbraw/zinc/12/38/34/556123834.db2.gz AUNNJFVWAWBFDS-RUZDIDTESA-N 0 0 465.481 1.867 50 30 JDEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000024192979 556126080 /nfs/dbraw/zinc/12/60/80/556126080.db2.gz AYYNUJKJKWOVPU-AREMUKBSSA-N 0 0 477.517 1.736 50 30 JDEARN O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@]2(O)c2ccccc21)c1ccc(Br)cc1 ZINC000016676055 556150370 /nfs/dbraw/zinc/15/03/70/556150370.db2.gz ZMZXJWMGCRWNSK-AFHODHPKSA-N 0 0 479.352 1.994 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)OCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2C1=O ZINC000025051616 556174934 /nfs/dbraw/zinc/17/49/34/556174934.db2.gz ULXLKJDSCBBMAO-UHFFFAOYSA-N 0 0 458.492 1.955 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000016956654 556187526 /nfs/dbraw/zinc/18/75/26/556187526.db2.gz NQWUGIUIHQRAEC-HXUWFJFHSA-N 0 0 490.534 1.876 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1 ZINC000016971232 556192181 /nfs/dbraw/zinc/19/21/81/556192181.db2.gz 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C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)N1CCOCC1 ZINC000032579291 556446435 /nfs/dbraw/zinc/44/64/35/556446435.db2.gz XKQYTAWKOKZHGN-UHFFFAOYSA-N 0 0 461.544 1.362 50 30 JDEARN C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000032579276 556446498 /nfs/dbraw/zinc/44/64/98/556446498.db2.gz FCOXXDHQIMONOP-MRXNPFEDSA-N 0 0 459.572 1.844 50 30 JDEARN CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000032809423 556498972 /nfs/dbraw/zinc/49/89/72/556498972.db2.gz PZICWYORBUGGJT-UHFFFAOYSA-N 0 0 497.643 1.146 50 30 JDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032945133 556559883 /nfs/dbraw/zinc/55/98/83/556559883.db2.gz MWEMTIXWTHQQMX-QFIPXVFZSA-N 0 0 479.555 1.456 50 30 JDEARN COc1cccc(NC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 ZINC000008589660 562942287 /nfs/dbraw/zinc/94/22/87/562942287.db2.gz HMKNGIBXZWDSGK-UHFFFAOYSA-N 0 0 461.496 1.730 50 30 JDEARN COCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008661025 569592542 /nfs/dbraw/zinc/59/25/42/569592542.db2.gz IWGUWYNDPOSMSB-UHFFFAOYSA-N 0 0 451.281 1.287 50 30 JDEARN C=CCn1c(N2CCN(Cc3ccc(Br)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952552 569593253 /nfs/dbraw/zinc/59/32/53/569593253.db2.gz VJIWNDIEGCLDMX-UHFFFAOYSA-N 0 0 459.348 1.694 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC=C(c3ccc(O)cc3)CC2)CC1 ZINC000057380564 569599557 /nfs/dbraw/zinc/59/95/57/569599557.db2.gz HGLRULNZGPGCKT-UHFFFAOYSA-N 0 0 466.563 1.886 50 30 JDEARN Cc1ccc(-n2nc(-c3noc(CCC(=O)Nc4cccc(C#N)c4)n3)c(=O)n(C)c2=O)cc1 ZINC000064888342 569642040 /nfs/dbraw/zinc/64/20/40/569642040.db2.gz HRTYGSZTUZTVMR-UHFFFAOYSA-N 0 0 457.450 1.733 50 30 JDEARN CC[C@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)cc2NC1=O ZINC000064890236 569643653 /nfs/dbraw/zinc/64/36/53/569643653.db2.gz RRHPVPBQPLOMOM-LJQANCHMSA-N 0 0 472.498 1.954 50 30 JDEARN CCn1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)cc2oc1=O ZINC000065075879 569658029 /nfs/dbraw/zinc/65/80/29/569658029.db2.gz 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C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035355073 569681930 /nfs/dbraw/zinc/68/19/30/569681930.db2.gz XABQOHRGUWHYHJ-ZDUSSCGKSA-N 0 0 475.552 1.223 50 30 JDEARN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000035361543 569682184 /nfs/dbraw/zinc/68/21/84/569682184.db2.gz JFURFUHXXLAOJQ-CQSZACIVSA-N 0 0 487.607 1.541 50 30 JDEARN C[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccc2c(c1)OCCO2 ZINC000035421746 569692429 /nfs/dbraw/zinc/69/24/29/569692429.db2.gz FQKOJPSVIVGJJG-KRWDZBQOSA-N 0 0 470.551 1.513 50 30 JDEARN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)ON2C(=O)CCC2=O)C(=O)[C@]31C ZINC000070697057 569695823 /nfs/dbraw/zinc/69/58/23/569695823.db2.gz XELCOOXBCDQXNG-SAHAZLINSA-N 0 0 454.439 1.208 50 30 biogenic JDEARN CCCCc1nc(N2CCN(C(=O)C(=O)NC[C@H](C)O)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095472337 569723894 /nfs/dbraw/zinc/72/38/94/569723894.db2.gz PVKDTGMLHKRVMP-INIZCTEOSA-N 0 0 457.575 1.293 50 30 JDEARN 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COc1ccc(N2C(=O)C[C@@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000100513127 569763372 /nfs/dbraw/zinc/76/33/72/569763372.db2.gz MQBYOELYYKBJLR-OAQYLSRUSA-N 0 0 482.581 1.376 50 30 JDEARN Cc1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1 ZINC000100551005 569764252 /nfs/dbraw/zinc/76/42/52/569764252.db2.gz HSRNSAWDFABMJB-NMWGTECJSA-N 0 0 473.580 1.683 50 30 JDEARN Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100568577 569764976 /nfs/dbraw/zinc/76/49/76/569764976.db2.gz UHHBSQIQMCEMON-HDICACEKSA-N 0 0 460.551 1.580 50 30 JDEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)C(=O)C1 ZINC000100632677 569765936 /nfs/dbraw/zinc/76/59/36/569765936.db2.gz KHWTTYMJGZJOKG-FQEVSTJZSA-N 0 0 470.545 1.507 50 30 JDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100875668 569773673 /nfs/dbraw/zinc/77/36/73/569773673.db2.gz JCYHCGOFBOLRAD-LNVKXUELSA-N 0 0 468.516 1.378 50 30 JDEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000101042163 569780434 /nfs/dbraw/zinc/78/04/34/569780434.db2.gz MSCILSTVPCTHEW-ZZEZOPTASA-N 0 0 451.551 1.681 50 30 JDEARN COC(=O)C1=C2[C@@H](C(=O)OC)[C@@H]3CCC/C=C\CCC[C@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC000101142014 569784244 /nfs/dbraw/zinc/78/42/44/569784244.db2.gz RZOZMJONICXLAC-SKFPHERRSA-N 0 0 462.495 1.933 50 30 JDEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000102234448 569811221 /nfs/dbraw/zinc/81/12/21/569811221.db2.gz BOSMBLPHYZDXDY-UHFFFAOYSA-N 0 0 457.487 1.440 50 30 JDEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000039944201 569812443 /nfs/dbraw/zinc/81/24/43/569812443.db2.gz MTLFJYPNFUSUOJ-GQMTYKABSA-N 0 0 477.525 1.375 50 30 JDEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000039942917 569812497 /nfs/dbraw/zinc/81/24/97/569812497.db2.gz PCAFSROOGQQYQQ-PDHRUYIUSA-N 0 0 464.482 1.323 50 30 JDEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000104065880 569840260 /nfs/dbraw/zinc/84/02/60/569840260.db2.gz RMCIQECYKSOXBV-KGLIPLIRSA-N 0 0 452.602 1.308 50 30 JDEARN COCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000046021865 569842357 /nfs/dbraw/zinc/84/23/57/569842357.db2.gz OUOFRHWADRAXPH-UHFFFAOYSA-N 0 0 453.543 1.542 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000104227003 569843553 /nfs/dbraw/zinc/84/35/53/569843553.db2.gz STALZKWFDROAPJ-MOBKVPTQSA-N 0 0 499.589 1.691 50 30 JDEARN COc1ccc(/C=N\[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2SC(C)=O)cc1 ZINC000104252360 569844135 /nfs/dbraw/zinc/84/41/35/569844135.db2.gz SYGSHONEZGUPCU-UPDPUNKPSA-N 0 0 481.523 1.914 50 30 JDEARN COc1cc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)cc(OC)c1 ZINC000046134995 569845050 /nfs/dbraw/zinc/84/50/50/569845050.db2.gz KQSNQXFBSJXHIY-UHFFFAOYSA-N 0 0 456.499 1.963 50 30 JDEARN CC(=O)Nc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046135050 569845086 /nfs/dbraw/zinc/84/50/86/569845086.db2.gz UUCZQNDOVLLEAM-UHFFFAOYSA-N 0 0 467.526 1.946 50 30 JDEARN COc1ccc([C@H](C#N)N2CCN(C(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 ZINC000049574686 569848843 /nfs/dbraw/zinc/84/88/43/569848843.db2.gz JDZULZNYAVUMQZ-FQEVSTJZSA-N 0 0 477.477 1.999 50 30 JDEARN CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21 ZINC000106336504 569854031 /nfs/dbraw/zinc/85/40/31/569854031.db2.gz BXMQOBALVZAYKB-JKIFEVAISA-N 0 0 494.481 1.509 50 30 JDEARN COC(=O)[C@H]1C(=O)C(=CN[C@H](C)C[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000229947556 570042569 /nfs/dbraw/zinc/04/25/69/570042569.db2.gz ALRYJPRJFPKDTE-VNFDZUHPSA-N 0 0 490.553 1.037 50 30 JDEARN CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000239412320 570051695 /nfs/dbraw/zinc/05/16/95/570051695.db2.gz SOBYJNVPAZDYKQ-ZQOQTTQJSA-N 0 0 473.519 1.546 50 30 biogenic JDEARN C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000245225916 570054901 /nfs/dbraw/zinc/05/49/01/570054901.db2.gz ZSFOYFIEAUHINE-XNBWIAOKSA-N 0 0 463.483 1.450 50 30 JDEARN C=CCc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O ZINC000245225915 570054940 /nfs/dbraw/zinc/05/49/40/570054940.db2.gz ZSFOYFIEAUHINE-MHMIHQHRSA-N 0 0 463.483 1.450 50 30 JDEARN COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252441234 570080519 /nfs/dbraw/zinc/08/05/19/570080519.db2.gz LLNUFVTVLZRLCP-YWNPBTLJSA-N 0 0 455.467 1.060 50 30 JDEARN COc1c(I)cc(I)cc1CN=Nc1nnc(C)n1N ZINC000252612750 570086307 /nfs/dbraw/zinc/08/63/07/570086307.db2.gz IVNCGAUQLDHOOP-UHFFFAOYSA-N 0 0 498.066 1.964 50 30 JDEARN CCOC(=O)C1=C(N)n2c(=O)c(=Cc3cccc(OC)c3)sc2=C(C#N)[C@H]1c1cccc(OC)c1 ZINC000252676619 570093712 /nfs/dbraw/zinc/09/37/12/570093712.db2.gz XPQDCDUXUZCAIJ-OAQYLSRUSA-N 0 0 489.553 1.918 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@]21C ZINC000253501858 570102611 /nfs/dbraw/zinc/10/26/11/570102611.db2.gz GUCAKFHFJFTIBZ-NDSWBVPMSA-N 0 0 478.513 1.762 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C ZINC000254852729 570106339 /nfs/dbraw/zinc/10/63/39/570106339.db2.gz MCXFEPIGNNTCAA-WEXNTJFTSA-N 0 0 460.523 1.670 50 30 JDEARN CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@@H]3[C@H](OC(C)=O)C[C@]12C ZINC000257349169 570152724 /nfs/dbraw/zinc/15/27/24/570152724.db2.gz MBWSSSGISWBMMZ-GRMHXGKYSA-N 0 0 492.565 1.868 50 30 JDEARN CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@H]3[C@H](OC(C)=O)C[C@@]12C ZINC000257349170 570152768 /nfs/dbraw/zinc/15/27/68/570152768.db2.gz MBWSSSGISWBMMZ-HLYGOFBXSA-N 0 0 492.565 1.868 50 30 JDEARN CCOC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@]4(O)CC(=O)C=C[C@]4(COC(C)=O)[C@@H]3[C@H](OC(C)=O)C[C@@]12C ZINC000257349171 570152804 /nfs/dbraw/zinc/15/28/04/570152804.db2.gz MBWSSSGISWBMMZ-WSNXMLSQSA-N 0 0 492.565 1.868 50 30 JDEARN CC(=O)N[C@]12[C@H](O)C[C@]3(C)[C@H](CC[C@]3(O)C(=O)COC(C)=O)[C@H]1CCC1=CC(=O)CC[C@@]12C ZINC000257359395 570153869 /nfs/dbraw/zinc/15/38/69/570153869.db2.gz ZYPWPVBMSZJKQO-SWYDOLHDSA-N 0 0 461.555 1.611 50 30 JDEARN C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000257373239 570153891 /nfs/dbraw/zinc/15/38/91/570153891.db2.gz SMSMUZPFFJLROV-IFEYKFJDSA-N 0 0 492.609 1.520 50 30 JDEARN COC(=O)C1=C2[C@@H](C(=O)OC)[C@H]3CCCC=CCCC[C@@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC001501069181 1069374306 /nfs/dbraw/zinc/37/43/06/1069374306.db2.gz RZOZMJONICXLAC-PGQNQNLQSA-N 0 0 462.495 1.933 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCC3 ZINC000003271249 194258298 /nfs/dbraw/zinc/25/82/98/194258298.db2.gz QUFVLAFQXBATKR-UHFFFAOYSA-N 0 0 459.553 1.087 50 30 JDEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003433868 194323419 /nfs/dbraw/zinc/32/34/19/194323419.db2.gz MPGVFVYNPKVVEY-UHFFFAOYSA-N 0 0 460.491 1.137 50 30 JDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(Cl)cc1 ZINC000009403390 194742268 /nfs/dbraw/zinc/74/22/68/194742268.db2.gz VAPSUGSNWQTELJ-INIZCTEOSA-N 0 0 473.829 1.276 50 30 JDEARN Cc1c(NC(=O)[C@@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000012635218 195066782 /nfs/dbraw/zinc/06/67/82/195066782.db2.gz JLRSVXPKKLEFSH-MRXNPFEDSA-N 0 0 497.533 1.205 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)CC1 ZINC000012678936 195083693 /nfs/dbraw/zinc/08/36/93/195083693.db2.gz PYWSYJSCBXSQIH-UHFFFAOYSA-N 0 0 456.524 1.665 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 ZINC000012687122 195086216 /nfs/dbraw/zinc/08/62/16/195086216.db2.gz BKNYHVPXOQSLPY-KRWDZBQOSA-N 0 0 458.565 1.757 50 30 JDEARN CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012891199 195173012 /nfs/dbraw/zinc/17/30/12/195173012.db2.gz MZBRWHXJTIDMJH-GOSISDBHSA-N 0 0 476.580 1.536 50 30 JDEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCOCC4)CC3)nc(-c3ccccc3)c2CO1 ZINC000020646472 195195324 /nfs/dbraw/zinc/19/53/24/195195324.db2.gz FOHSHOTXKMNBLV-UHFFFAOYSA-N 0 0 489.576 1.979 50 30 JDEARN O=C(CN1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000058170528 195370789 /nfs/dbraw/zinc/37/07/89/195370789.db2.gz MQYAKIYTBYKMDK-HNNXBMFYSA-N 0 0 465.963 1.152 50 30 JDEARN Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@H]2OC[C@@H]3OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000095660845 129918478 /nfs/dbraw/zinc/91/84/78/129918478.db2.gz LFXDGKWHPSDRCT-JVSBHGNQSA-N 0 0 454.522 1.949 50 30 JDEARN C=CCN1C2=C(C(=O)N([C@H](C)C(=O)NN3CCOCC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000096279630 130024168 /nfs/dbraw/zinc/02/41/68/130024168.db2.gz YOJDTQAUAHPGQF-AUUYWEPGSA-N 0 0 493.486 1.806 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1C ZINC000102534359 130188586 /nfs/dbraw/zinc/18/85/86/130188586.db2.gz CPLOMOZNPIFHAC-ZMESVYRVSA-N 0 0 457.483 1.765 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1OC ZINC000102535585 130190165 /nfs/dbraw/zinc/19/01/65/130190165.db2.gz RINZLHTUKBQGNI-MRJHHRETSA-N 0 0 453.495 1.853 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2 ZINC000102547761 130201406 /nfs/dbraw/zinc/20/14/06/130201406.db2.gz PXFICWDYVTYNPI-MOBKVPTQSA-N 0 0 466.490 1.917 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1 ZINC000102593222 130219188 /nfs/dbraw/zinc/21/91/88/130219188.db2.gz PJPWVNXMYORYHN-LFVOPCPISA-N 0 0 460.508 1.711 50 30 JDEARN COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102748206 130288651 /nfs/dbraw/zinc/28/86/51/130288651.db2.gz IZKKFNFKGMBWGK-MRJHHRETSA-N 0 0 452.511 1.856 50 30 JDEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102753895 130292211 /nfs/dbraw/zinc/29/22/11/130292211.db2.gz VRSBRULCZJSSCN-JBCNATCCSA-N 0 0 454.527 1.799 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C ZINC000102860658 130331615 /nfs/dbraw/zinc/33/16/15/130331615.db2.gz WDRQMZZNDBTTGJ-QOJBNDRUSA-N 0 0 468.510 1.567 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000102868564 130341926 /nfs/dbraw/zinc/34/19/26/130341926.db2.gz HKRONLNGAMUMMI-LFVOPCPISA-N 0 0 460.508 1.711 50 30 JDEARN C#CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036208000 518299922 /nfs/dbraw/zinc/29/99/22/518299922.db2.gz QSCHLFQBKVWWPI-MSOLQXFVSA-N 0 0 474.627 1.254 50 30 JDEARN C#CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000036208001 518300393 /nfs/dbraw/zinc/30/03/93/518300393.db2.gz QSCHLFQBKVWWPI-ROUUACIJSA-N 0 0 474.627 1.254 50 30 JDEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)COC ZINC000036072903 518748016 /nfs/dbraw/zinc/74/80/16/518748016.db2.gz WIBZUSJYAPQICY-UHFFFAOYSA-N 0 0 469.542 1.470 50 30 JDEARN C=CCN1C(=O)/C(=C\C(=O)OC)S/C1=N\c1ncn(CC(=O)OCC)c1C(=O)OCC ZINC000008695033 518830578 /nfs/dbraw/zinc/83/05/78/518830578.db2.gz YCXKXKJSOXWQDP-PRJWTAEASA-N 0 0 450.473 1.429 50 30 JDEARN C=CCN1C(=O)[C@H](CC(=O)OC)S/C1=N\c1ncn(CC(=O)OCC)c1C(=O)OCC ZINC000008695035 518845645 /nfs/dbraw/zinc/84/56/45/518845645.db2.gz WYJDDTSLIIXCRQ-UICJJRBLSA-N 0 0 452.489 1.304 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2C1=O ZINC000014845664 518849792 /nfs/dbraw/zinc/84/97/92/518849792.db2.gz PSBUWRSQGMBLPF-UHFFFAOYSA-N 0 0 484.490 1.524 50 30 JDEARN C=CCN1C2=C(C(=O)N(CCCN3CCOCC3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000033609060 518855737 /nfs/dbraw/zinc/85/57/37/518855737.db2.gz XOZHSDLXSXOLGA-QFIPXVFZSA-N 0 0 456.543 1.775 50 30 JDEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC(CC(=O)OC)=C2C(=O)OC ZINC000000989396 518876919 /nfs/dbraw/zinc/87/69/19/518876919.db2.gz IUWUMZZJABLAHL-QHCPKHFHSA-N 0 0 456.451 1.211 50 30 JDEARN C=CCNC(=O)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000009442044 518906519 /nfs/dbraw/zinc/90/65/19/518906519.db2.gz LTZHGDHPKBQHRK-UHFFFAOYSA-N 0 0 453.423 1.934 50 30 JDEARN C=CCNC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009134362 518926011 /nfs/dbraw/zinc/92/60/11/518926011.db2.gz FFNXIIIBLKLGPF-INIZCTEOSA-N 0 0 497.668 1.632 50 30 JDEARN C=CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036207391 518992116 /nfs/dbraw/zinc/99/21/16/518992116.db2.gz ITWCWURPZPSUMN-OAHLLOKOSA-N 0 0 453.561 1.870 50 30 JDEARN C=CCn1c(=O)c(=O)n(CC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000033268740 519152447 /nfs/dbraw/zinc/15/24/47/519152447.db2.gz SSAYGVVGOITCNJ-UHFFFAOYSA-N 0 0 479.556 1.817 50 30 JDEARN C=CCn1c(C)cc(-c2csc(NC(=O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)n2)c1C ZINC000009654530 519167237 /nfs/dbraw/zinc/16/72/37/519167237.db2.gz FSOCQIDFFBUDJV-UHFFFAOYSA-N 0 0 453.528 1.800 50 30 JDEARN C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)N1CCOCC1 ZINC000020416409 519180677 /nfs/dbraw/zinc/18/06/77/519180677.db2.gz FTXLWCKNZXNBSP-UHFFFAOYSA-N 0 0 469.564 1.520 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2scc(-c3ccco3)c2c1=O ZINC000003458269 519229885 /nfs/dbraw/zinc/22/98/85/519229885.db2.gz BNGRYSUCQBQPNG-UHFFFAOYSA-N 0 0 485.547 1.859 50 30 JDEARN C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000009884147 519230228 /nfs/dbraw/zinc/23/02/28/519230228.db2.gz MFCWPYFRZUMTSQ-CQSZACIVSA-N 0 0 463.585 1.905 50 30 JDEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000020275176 519237840 /nfs/dbraw/zinc/23/78/40/519237840.db2.gz LMJHLIVEUCHKPQ-CYBMUJFWSA-N 0 0 466.614 1.965 50 30 JDEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(=O)c1=O ZINC000033272770 519265820 /nfs/dbraw/zinc/26/58/20/519265820.db2.gz DJOGKLOGJSLXHX-GOSISDBHSA-N 0 0 453.520 1.314 50 30 JDEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008661020 519772376 /nfs/dbraw/zinc/77/23/76/519772376.db2.gz DSOLXPZCKFHZSH-KLWSLPJISA-N 0 0 479.335 1.418 50 30 JDEARN CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009633893 519818692 /nfs/dbraw/zinc/81/86/92/519818692.db2.gz ZNXNSROUMAFOON-QHCPKHFHSA-N 0 0 468.579 1.775 50 30 JDEARN CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002326668 520072832 /nfs/dbraw/zinc/07/28/32/520072832.db2.gz UUSILOCDBOORLN-UHFFFAOYSA-N 0 0 470.574 1.955 50 30 JDEARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000021555167 520494514 /nfs/dbraw/zinc/49/45/14/520494514.db2.gz IRBDSJGYPYKWMO-UHFFFAOYSA-N 0 0 455.467 1.934 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000003624826 520557932 /nfs/dbraw/zinc/55/79/32/520557932.db2.gz AUSJFHHQBHKPTJ-NOZRDPDXSA-N 0 0 467.474 1.392 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000012419984 520558984 /nfs/dbraw/zinc/55/89/84/520558984.db2.gz XATZOOSJXQMREC-GMAHTHKFSA-N 0 0 452.419 1.283 50 30 JDEARN CCOC(=O)C1CCN(C(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000009860424 520572779 /nfs/dbraw/zinc/57/27/79/520572779.db2.gz WLTQCVGMJFLDKJ-IRXDYDNUSA-N 0 0 451.570 1.591 50 30 JDEARN CCN(CC)S(=O)(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 ZINC000011904240 520798015 /nfs/dbraw/zinc/79/80/15/520798015.db2.gz DNNBYCCDTSVOQC-UHFFFAOYSA-N 0 0 453.524 1.670 50 30 JDEARN CCOc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC ZINC000008694756 520854779 /nfs/dbraw/zinc/85/47/79/520854779.db2.gz QXRUGTOAYJLIJX-XQNSMLJCSA-N 0 0 457.535 1.788 50 30 JDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000008687339 521610941 /nfs/dbraw/zinc/61/09/41/521610941.db2.gz MBCCPAPIRVHTAV-UHFFFAOYSA-N 0 0 477.495 1.878 50 30 JDEARN CCOC(CCNC(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)OCC ZINC000020354788 521628403 /nfs/dbraw/zinc/62/84/03/521628403.db2.gz OSNVPTWWHZXOOY-IAGOWNOFSA-N 0 0 455.602 1.624 50 30 JDEARN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C ZINC000016635062 521750626 /nfs/dbraw/zinc/75/06/26/521750626.db2.gz RBGCFADCDJTFTD-INIZCTEOSA-N 0 0 458.540 1.868 50 30 JDEARN CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274056 521779100 /nfs/dbraw/zinc/77/91/00/521779100.db2.gz LPXSZUKPVWQHQV-NPSPNJCMSA-N 0 0 477.525 1.277 50 30 JDEARN COc1cc(C=CC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1OCC#N ZINC000009254993 521926674 /nfs/dbraw/zinc/92/66/74/521926674.db2.gz LPHXBYBEUSPVIO-PKNBQFBNSA-N 0 0 461.478 1.754 50 30 JDEARN COC(=O)c1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046140695 521942109 /nfs/dbraw/zinc/94/21/09/521942109.db2.gz OJWZOGZBPYGLAR-UHFFFAOYSA-N 0 0 454.483 1.732 50 30 JDEARN COc1cc(/C=C2/CCCc3ccccc3C2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000085875904 521948904 /nfs/dbraw/zinc/94/89/04/521948904.db2.gz HEZAMMZGYSAMMH-GCWVGUDNSA-N 0 0 456.491 1.477 50 30 biogenic JDEARN COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CC1 ZINC000013109699 522289786 /nfs/dbraw/zinc/28/97/86/522289786.db2.gz QAXOSYXCLGRESA-JOCHJYFZSA-N 0 0 479.555 1.472 50 30 JDEARN COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000009458672 522918078 /nfs/dbraw/zinc/91/80/78/522918078.db2.gz JBLCSSXKUZOUTF-LJQANCHMSA-N 0 0 458.423 1.896 50 30 JDEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 ZINC000005295559 523364375 /nfs/dbraw/zinc/36/43/75/523364375.db2.gz OEBSEYZMZSBSPO-COXSBDCDSA-N 0 0 478.509 1.708 50 30 JDEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(C)=O)cc1 ZINC000012367768 523453076 /nfs/dbraw/zinc/45/30/76/523453076.db2.gz BPVDJXUNJWJXMH-QOTAKQIMSA-N 0 0 465.455 1.197 50 30 biogenic,in-vitro JDEARN COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(C(=O)C#Cc1ccccc1)CC2 ZINC000012219203 523693133 /nfs/dbraw/zinc/69/31/33/523693133.db2.gz QTDXUKINVCALHX-FQEVSTJZSA-N 0 0 477.517 1.071 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12c1ccccc1N(C)C2=O ZINC000009436878 523795249 /nfs/dbraw/zinc/79/52/49/523795249.db2.gz NYLCUWNZPUIIFE-DEOSSOPVSA-N 0 0 499.545 1.292 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12c1ccccc1N(C)C2=O ZINC000012465978 523796719 /nfs/dbraw/zinc/79/67/19/523796719.db2.gz IQBKXOYKIQLOBY-XMMPIXPASA-N 0 0 499.545 1.292 50 30 JDEARN COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(OC)c(OC)c3)NC2)cc1OC ZINC000040387041 523950646 /nfs/dbraw/zinc/95/06/46/523950646.db2.gz NESOVVCMMJEZEL-UHFFFAOYSA-N 0 0 464.544 1.418 50 30 JDEARN COCCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@]12c1cc(Br)ccc1NC2=O ZINC000002549187 523970230 /nfs/dbraw/zinc/97/02/30/523970230.db2.gz WQRVTIXIHKHZQV-IBGZPJMESA-N 0 0 451.273 1.892 50 30 biogenic JDEARN C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000035310462 524158403 /nfs/dbraw/zinc/15/84/03/524158403.db2.gz INRYSMPTQWQAMN-KRWDZBQOSA-N 0 0 462.572 1.495 50 30 JDEARN C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000035361542 524288323 /nfs/dbraw/zinc/28/83/23/524288323.db2.gz JFURFUHXXLAOJQ-AWEZNQCLSA-N 0 0 487.607 1.541 50 30 JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009282407 524967625 /nfs/dbraw/zinc/96/76/25/524967625.db2.gz AJYUEWOSWQBZGE-HDDDNDSPSA-N 0 0 482.472 1.457 50 30 JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009329135 524968100 /nfs/dbraw/zinc/96/81/00/524968100.db2.gz VOTSBGBCVSYZRX-JEWIKEISSA-N 0 0 478.509 1.708 50 30 biogenic JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009444443 524968344 /nfs/dbraw/zinc/96/83/44/524968344.db2.gz RKUFKQWOXHNJGR-BIXBROTJSA-N 0 0 494.508 1.034 50 30 JDEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360185 525308923 /nfs/dbraw/zinc/30/89/23/525308923.db2.gz AESPWYLHLMKJQB-PYGAFPFSSA-N 0 0 462.510 1.628 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000033145666 525314599 /nfs/dbraw/zinc/31/45/99/525314599.db2.gz AESPWYLHLMKJQB-BMLZXRGUSA-N 0 0 462.510 1.628 50 30 JDEARN C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)C1=O ZINC000034879005 525331642 /nfs/dbraw/zinc/33/16/42/525331642.db2.gz CVLDOVADPVIDOW-JOCHJYFZSA-N 0 0 469.523 1.563 50 30 JDEARN Cc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000010386298 525432020 /nfs/dbraw/zinc/43/20/20/525432020.db2.gz PQBBPSUHHQLNIC-WUJFOHIQSA-N 0 0 497.468 1.129 50 30 JDEARN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc(NC(=O)C(C)C)[nH]c4=O)C[C@@H]2O)cc1 ZINC000008626873 525623422 /nfs/dbraw/zinc/62/34/22/525623422.db2.gz MMNVCFBZWBMQEA-ARFHVFGLSA-N 0 0 491.526 1.076 50 30 JDEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)c1C#N ZINC000022780561 525679383 /nfs/dbraw/zinc/67/93/83/525679383.db2.gz PCOGLRCASXUXMR-UHFFFAOYSA-N 0 0 482.560 1.520 50 30 JDEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000022791992 525687533 /nfs/dbraw/zinc/68/75/33/525687533.db2.gz GCNICJVOVWVHNT-GOSISDBHSA-N 0 0 475.640 1.830 50 30 JDEARN COc1cccc(C[NH+]=C(Nc2ccc(C(=O)[O-])cc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1 ZINC000021047205 525846507 /nfs/dbraw/zinc/84/65/07/525846507.db2.gz XUUYXAAMEPKEDW-UHFFFAOYSA-N 0 0 495.580 1.838 50 30 JDEARN C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1(C#N)CCCCC1 ZINC000010150960 525891955 /nfs/dbraw/zinc/89/19/55/525891955.db2.gz PVLAVGHFNFGEAY-HNNXBMFYSA-N 0 0 467.519 1.735 50 30 JDEARN C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)C(=O)NC1(C#N)CCCCC1 ZINC000010150968 525893252 /nfs/dbraw/zinc/89/32/52/525893252.db2.gz PVLAVGHFNFGEAY-OAHLLOKOSA-N 0 0 467.519 1.735 50 30 JDEARN C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)C1=O ZINC000034879001 525902722 /nfs/dbraw/zinc/90/27/22/525902722.db2.gz CVLDOVADPVIDOW-QFIPXVFZSA-N 0 0 469.523 1.563 50 30 JDEARN N#CCCN(C(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)OCCO2 ZINC000009283260 526448870 /nfs/dbraw/zinc/44/88/70/526448870.db2.gz FOFANOFJEYBBNA-UHFFFAOYSA-N 0 0 494.416 1.452 50 30 JDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cc1 ZINC000009959381 526461598 /nfs/dbraw/zinc/46/15/98/526461598.db2.gz ZIWBBAYZFSLABX-UHFFFAOYSA-N 0 0 455.452 1.724 50 30 JDEARN N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000003766552 526472170 /nfs/dbraw/zinc/47/21/70/526472170.db2.gz NSCIWRYYBWDTBQ-UHFFFAOYSA-N 0 0 479.470 1.458 50 30 JDEARN N#CCn1c(COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)nc2ccccc2c1=O ZINC000009165573 526487723 /nfs/dbraw/zinc/48/77/23/526487723.db2.gz ISAHFZRGQBLVMW-UHFFFAOYSA-N 0 0 451.464 1.092 50 30 JDEARN 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570051053 /nfs/dbraw/zinc/05/10/53/570051053.db2.gz LUMVDPGNXAUSDM-QYLSFZBMSA-N 0 0 451.453 1.699 50 30 JDEARN COc1ccc(/C=N/[C@@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000245227318 570055221 /nfs/dbraw/zinc/05/52/21/570055221.db2.gz BPVDJXUNJWJXMH-QNMYVBNWSA-N 0 0 465.455 1.197 50 30 JDEARN C[C@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C(=Nc2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000254734056 570106162 /nfs/dbraw/zinc/10/61/62/570106162.db2.gz AANHFGGLRXXWAX-AWEZNQCLSA-N 0 0 493.611 1.753 50 30 JDEARN C[C@@H]1CN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C(=Nc2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000254734062 570106207 /nfs/dbraw/zinc/10/62/07/570106207.db2.gz AANHFGGLRXXWAX-CQSZACIVSA-N 0 0 493.611 1.753 50 30 JDEARN COc1ccc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000334159245 570184411 /nfs/dbraw/zinc/18/44/11/570184411.db2.gz XJIDSNURNHXLLZ-CABCVRRESA-Q 0 0 455.558 1.763 50 30 JDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 ZINC000002340103 194159939 /nfs/dbraw/zinc/15/99/39/194159939.db2.gz PZMPQJYYQCUALP-UHFFFAOYSA-N 0 0 456.347 1.538 50 30 JDEARN C=CCNC(=O)NC(=O)COC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)ccc1OC ZINC000003366960 194303734 /nfs/dbraw/zinc/30/37/34/194303734.db2.gz PVLFTWJOIODVGO-UHFFFAOYSA-N 0 0 451.435 1.660 50 30 JDEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000004112098 194379590 /nfs/dbraw/zinc/37/95/90/194379590.db2.gz YSZIORSFKIROOA-XMMPIXPASA-N 0 0 454.479 1.995 50 30 JDEARN COc1cc(/C=c2\c(N)c(C#N)n3c2=C(C#N)S[C@@H](c2ccc(O)c(OC)c2)C3=O)ccc1O ZINC000004679269 194393547 /nfs/dbraw/zinc/39/35/47/194393547.db2.gz LMSSDDKBFMDQHC-HANTZDOSSA-N 0 0 474.498 1.959 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1 ZINC000005351517 194404940 /nfs/dbraw/zinc/40/49/40/194404940.db2.gz JKWJAMULSDLCHF-HDDDNDSPSA-N 0 0 498.927 1.971 50 30 JDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009715234 194912862 /nfs/dbraw/zinc/91/28/62/194912862.db2.gz AJRXIRXCZSRZRK-UHFFFAOYSA-N 0 0 488.570 1.175 50 30 JDEARN CN(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012648008 195074679 /nfs/dbraw/zinc/07/46/79/195074679.db2.gz HTOCOEGIVJMZRI-UHFFFAOYSA-N 0 0 466.859 1.922 50 30 JDEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000012632006 195064030 /nfs/dbraw/zinc/06/40/30/195064030.db2.gz RMCIQECYKSOXBV-KBPBESRZSA-N 0 0 452.602 1.308 50 30 JDEARN CC(=O)OC[C@H]1O[C@H]2SC3=C(O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C(=O)c1ccccc1C3=O ZINC000012653075 195076986 /nfs/dbraw/zinc/07/69/86/195076986.db2.gz NJUKYOCSAOODHG-NUMOICBXSA-N 0 0 476.459 1.561 50 30 biogenic JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N3CCC(c4ccccc4)=N3)CC2)cc1 ZINC000012852150 195155181 /nfs/dbraw/zinc/15/51/81/195155181.db2.gz YQLDJALNPSIVAP-UHFFFAOYSA-N 0 0 479.562 1.808 50 30 JDEARN C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020649514 195195559 /nfs/dbraw/zinc/19/55/59/195195559.db2.gz BJTCHWYGAKKJAU-HNNXBMFYSA-N 0 0 467.526 1.210 50 30 JDEARN N#Cc1ccsc1NC(=O)CCN1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000021472758 195302417 /nfs/dbraw/zinc/30/24/17/195302417.db2.gz LNPOFRLDRZAMNT-UHFFFAOYSA-N 0 0 462.582 1.960 50 30 JDEARN C=CCN1C2=C(C(=O)N([C@@H](C)C(=O)NN3CCOCC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000096279629 130024150 /nfs/dbraw/zinc/02/41/50/130024150.db2.gz YOJDTQAUAHPGQF-IFXJQAMLSA-N 0 0 493.486 1.806 50 30 JDEARN CN1c2ccccc2[C@@]2(C1=O)C(=C([O-])c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CC[NH+](C)C ZINC000102583788 130216867 /nfs/dbraw/zinc/21/68/67/130216867.db2.gz SKSFWVBZSUXPIL-BAVOEBSPSA-N 0 0 463.490 1.572 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1)c1ccc2c(c1)OCCO2 ZINC000102693319 130240322 /nfs/dbraw/zinc/24/03/22/130240322.db2.gz XHSJLCAJOQGOLQ-HOGKFDNTSA-N 0 0 465.506 1.997 50 30 JDEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102749016 130289101 /nfs/dbraw/zinc/28/91/01/130289101.db2.gz PMNXQTBMQQDHHQ-YDJIHCHBSA-N 0 0 451.479 1.622 50 30 JDEARN Cc1cc(C)cc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c1 ZINC000102765109 130294742 /nfs/dbraw/zinc/29/47/42/130294742.db2.gz SVUQBRHHOAGDSJ-GFMRDNFCSA-N 0 0 487.607 1.991 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 ZINC000102886992 130367845 /nfs/dbraw/zinc/36/78/45/130367845.db2.gz HMWMTMQNVUKVCG-SELCWUDQSA-N 0 0 457.395 1.934 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000102889296 130370248 /nfs/dbraw/zinc/37/02/48/130370248.db2.gz KUQFWEGXMVLYJI-GHNGSUTGSA-N 0 0 457.395 1.934 50 30 JDEARN COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000102892312 130374288 /nfs/dbraw/zinc/37/42/88/130374288.db2.gz AONDXXAPSVGAPJ-LFVOPCPISA-N 0 0 458.423 1.740 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000102893239 130375510 /nfs/dbraw/zinc/37/55/10/130375510.db2.gz BDEGIQXIQSNCKW-SELCWUDQSA-N 0 0 457.395 1.934 50 30 JDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(NC(C)=O)ccc2OC)c1 ZINC000016559483 518292410 /nfs/dbraw/zinc/29/24/10/518292410.db2.gz NBGHLXQCULLPOB-UHFFFAOYSA-N 0 0 459.480 1.361 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1O ZINC000013511517 518452889 /nfs/dbraw/zinc/45/28/89/518452889.db2.gz DWOBXNQSWUSUNN-OPAMSOAESA-N 0 0 464.482 1.405 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc(O)cc1 ZINC000005295523 518453026 /nfs/dbraw/zinc/45/30/26/518453026.db2.gz HVZBGMGPYXHJOE-IOFNULOHSA-N 0 0 464.482 1.405 50 30 JDEARN C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714478 518607725 /nfs/dbraw/zinc/60/77/25/518607725.db2.gz DXOMWYLTJZEDFW-UHFFFAOYSA-N 0 0 473.375 1.932 50 30 JDEARN C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000033601552 518829545 /nfs/dbraw/zinc/82/95/45/518829545.db2.gz QSVILAOITQHSKH-GHRIWEEISA-N 0 0 471.608 1.504 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2C1=O ZINC000009702158 518850637 /nfs/dbraw/zinc/85/06/37/518850637.db2.gz FJGGTJYVMRNSGZ-CQSZACIVSA-N 0 0 485.518 1.903 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)OCc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2C1=O ZINC000015969635 518850753 /nfs/dbraw/zinc/85/07/53/518850753.db2.gz LVOHWKRFRLRTJC-UHFFFAOYSA-N 0 0 470.503 1.847 50 30 JDEARN C=CCN1C[C@@H](C(=O)N2CC(=O)N(Cc3ccccn3)C[C@H](OCc3cccc(OC)c3)C2)CC1=O ZINC000014543413 518870039 /nfs/dbraw/zinc/87/00/39/518870039.db2.gz NKUVSXJPNOOVMD-URXFXBBRSA-N 0 0 492.576 1.881 50 30 JDEARN C=CCN1C[C@@H](C(=O)N2CCc3c(C(=O)NCc4cccs4)c(OC)cc(=O)n3CC2)CC1=O ZINC000014955663 518871428 /nfs/dbraw/zinc/87/14/28/518871428.db2.gz OBTOKXBVODVIKY-INIZCTEOSA-N 0 0 484.578 1.268 50 30 JDEARN C=CCN1C[C@H](C(=O)N2CCc3c(C(=O)OC)c(OCc4ccsc4)cc(=O)n3CC2)CC1=O ZINC000011840498 518871825 /nfs/dbraw/zinc/87/18/25/518871825.db2.gz OJOAKDZXRCTZLL-QGZVFWFLSA-N 0 0 485.562 1.695 50 30 JDEARN C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCc3ccncc3)C2)CC1=O ZINC000014535263 518872684 /nfs/dbraw/zinc/87/26/84/518872684.db2.gz DKXNCLKDIRSURK-ISKFKSNPSA-N 0 0 492.576 1.881 50 30 JDEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(cc(C)n(CCOC)c1=O)OC(N)=C2C(=O)OC ZINC000009742877 518877531 /nfs/dbraw/zinc/87/75/31/518877531.db2.gz UAVIBBMTUPFXMW-XMMPIXPASA-N 0 0 451.479 1.358 50 30 JDEARN C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br ZINC000003559387 518907171 /nfs/dbraw/zinc/90/71/71/518907171.db2.gz HGYJPNCBZXHPSZ-UHFFFAOYSA-N 0 0 462.322 1.304 50 30 JDEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)C(C)C)CC1 ZINC000036214996 518917463 /nfs/dbraw/zinc/91/74/63/518917463.db2.gz NUHNTDVNLQGACL-IBGZPJMESA-N 0 0 451.545 1.266 50 30 JDEARN C=CCNC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000009242970 518926744 /nfs/dbraw/zinc/92/67/44/518926744.db2.gz YJOYHDBWXCAROW-IBGZPJMESA-N 0 0 453.630 1.936 50 30 JDEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000012393078 518955538 /nfs/dbraw/zinc/95/55/38/518955538.db2.gz HVADFRLLZLHKMQ-UHFFFAOYSA-N 0 0 482.584 1.293 50 30 JDEARN C=CCNS(=O)(=O)c1cccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 ZINC000011192379 518957373 /nfs/dbraw/zinc/95/73/73/518957373.db2.gz HZTQAVUISKIZAE-UHFFFAOYSA-N 0 0 493.607 1.743 50 30 JDEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000015925142 518957506 /nfs/dbraw/zinc/95/75/06/518957506.db2.gz BJCSFAYSFACHEM-UHFFFAOYSA-N 0 0 463.581 1.606 50 30 JDEARN C=CCOc1c(I)cc(I)cc1/C=N/n1nnnc1N ZINC000004150936 519005949 /nfs/dbraw/zinc/00/59/49/519005949.db2.gz QORZKHYNNUBYSV-GIDUJCDVSA-N 0 0 496.050 1.912 50 30 JDEARN C=CCOc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC ZINC000006600568 519017332 /nfs/dbraw/zinc/01/73/32/519017332.db2.gz JXNKTSHMSRBEQR-JJIBRWJFSA-N 0 0 469.546 1.954 50 30 JDEARN C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc(OC)c1OC ZINC000014850127 519127514 /nfs/dbraw/zinc/12/75/14/519127514.db2.gz XYKHGHMVUVFQBM-UHFFFAOYSA-N 0 0 467.569 1.637 50 30 JDEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)n2nc(N)cc2C)c1=O ZINC000020237155 519159135 /nfs/dbraw/zinc/15/91/35/519159135.db2.gz BRPBWNDNTQMNCH-UHFFFAOYSA-N 0 0 472.505 1.707 50 30 JDEARN C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000021655702 519163953 /nfs/dbraw/zinc/16/39/53/519163953.db2.gz JDJXSLFJFOTTLF-UHFFFAOYSA-N 0 0 483.550 1.841 50 30 JDEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000009054536 519188724 /nfs/dbraw/zinc/18/87/24/519188724.db2.gz CPQVEPXZRZIOAE-CQSZACIVSA-N 0 0 470.555 1.695 50 30 JDEARN C=CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012975741 519200511 /nfs/dbraw/zinc/20/05/11/519200511.db2.gz VDFZADCHPLFDAJ-UHFFFAOYSA-N 0 0 491.595 1.393 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009510311 519229800 /nfs/dbraw/zinc/22/98/00/519229800.db2.gz XOGDFWWPSYOXHD-NSHDSACASA-N 0 0 487.607 1.723 50 30 JDEARN C=CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 ZINC000009056295 519234650 /nfs/dbraw/zinc/23/46/50/519234650.db2.gz UDMFACJHOSPCAW-QGZVFWFLSA-N 0 0 495.565 1.906 50 30 JDEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000012748279 519250609 /nfs/dbraw/zinc/25/06/09/519250609.db2.gz AWPGMWHYPHYVIX-ZFWWWQNUSA-N 0 0 464.569 1.892 50 30 JDEARN C=CCn1c(S[C@@H]2CCCCNC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009758762 519255035 /nfs/dbraw/zinc/25/50/35/519255035.db2.gz WYBOGDYRHSKLPU-GOSISDBHSA-N 0 0 477.612 1.913 50 30 JDEARN CC(=O)/C=C\c1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000008626831 519354985 /nfs/dbraw/zinc/35/49/85/519354985.db2.gz JKSURXNGHYFGCH-BSYJRGRGSA-N 0 0 492.477 1.751 50 30 JDEARN CC(=O)N[C@@H]1N(C)/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O ZINC000025584781 519690750 /nfs/dbraw/zinc/69/07/50/519690750.db2.gz 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50 30 JDEARN CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274054 521778498 /nfs/dbraw/zinc/77/84/98/521778498.db2.gz HTXXSXLCDNJKLG-NPSPNJCMSA-N 0 0 477.525 1.277 50 30 JDEARN CCc1cccc(OC[C@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000010274052 521782575 /nfs/dbraw/zinc/78/25/75/521782575.db2.gz HTXXSXLCDNJKLG-WUERFNLMSA-N 0 0 477.525 1.277 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000016946291 521973414 /nfs/dbraw/zinc/97/34/14/521973414.db2.gz VJBHPZCXWFHKKB-FQEVSTJZSA-N 0 0 489.550 1.440 50 30 JDEARN COc1cc(Br)cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O ZINC000004018574 522024640 /nfs/dbraw/zinc/02/46/40/522024640.db2.gz IQOLRFVGGBFHIZ-CIAFOILYSA-N 0 0 494.350 1.468 50 30 JDEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009465003 522161650 /nfs/dbraw/zinc/16/16/50/522161650.db2.gz XMAKTMZHOVCXQR-LJQANCHMSA-N 0 0 470.434 1.969 50 30 JDEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009424626 522164696 /nfs/dbraw/zinc/16/46/96/522164696.db2.gz KBOCEHZKTZYZAY-LJQANCHMSA-N 0 0 470.434 1.969 50 30 JDEARN COC(=O)c1ccc2c(c1)nc(SCC#N)n(CCc1ccc(S(N)(=O)=O)cc1)c2=O ZINC000002970482 522186429 /nfs/dbraw/zinc/18/64/29/522186429.db2.gz HFVIVNKVUKFLON-UHFFFAOYSA-N 0 0 458.521 1.689 50 30 JDEARN CN(C)c1nc(N=NCc2ccc(I)cc2)nc(N2CCOCC2)n1 ZINC000008663683 522327305 /nfs/dbraw/zinc/32/73/05/522327305.db2.gz NMCLCQODCUEVGA-WOJGMQOQSA-N 0 0 453.288 1.825 50 30 JDEARN CN(CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000065594162 522450255 /nfs/dbraw/zinc/45/02/55/522450255.db2.gz RWXNEADBYNCHDP-GOSISDBHSA-N 0 0 462.528 1.858 50 30 JDEARN COC1CCC(/C=N\[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]2OC(C)=O)CC1 ZINC000025663136 522669015 /nfs/dbraw/zinc/66/90/15/522669015.db2.gz PCWXJVVGLSBCLR-JZKQQYKPSA-N 0 0 471.503 1.346 50 30 JDEARN COc1cc([C@@H]2[C@@]3(C#N)C(N)=NC(SCCO)(SCCO)[C@@]23C#N)cc(OC)c1OC ZINC000015023708 522934867 /nfs/dbraw/zinc/93/48/67/522934867.db2.gz RTRCUKIDCOIZQI-NEWSRXKRSA-N 0 0 464.569 1.305 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1 ZINC000008926023 523449415 /nfs/dbraw/zinc/44/94/15/523449415.db2.gz QCEUTKNARCBTSG-KWJLSGNOSA-N 0 0 494.508 1.326 50 30 JDEARN COc1ccc(/C=N/[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(C)=O)cc1 ZINC000004801891 523452355 /nfs/dbraw/zinc/45/23/55/523452355.db2.gz BPVDJXUNJWJXMH-SRLDSRPQSA-N 0 0 465.455 1.197 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12c1ccccc1N(C)C2=O ZINC000009360624 523794555 /nfs/dbraw/zinc/79/45/55/523794555.db2.gz NYLCUWNZPUIIFE-XMMPIXPASA-N 0 0 499.545 1.292 50 30 JDEARN COCCNC(=O)CN1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]Cc2cccc(OC)c2)CC1 ZINC000021047166 523891047 /nfs/dbraw/zinc/89/10/47/523891047.db2.gz UQPAEXNKWIQQID-UHFFFAOYSA-N 0 0 483.569 1.551 50 30 JDEARN COc1ccc(CCn2c(NN=C3c4ccccc4NC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009914358 523986519 /nfs/dbraw/zinc/98/65/19/523986519.db2.gz FCFAAJLYUUEDCC-UHFFFAOYSA-N 0 0 473.493 1.453 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C ZINC000004040190 524021061 /nfs/dbraw/zinc/02/10/61/524021061.db2.gz HSOGQOHAPPJRHW-FQEVSTJZSA-N 0 0 468.510 1.724 50 30 JDEARN COc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000022938970 524329270 /nfs/dbraw/zinc/32/92/70/524329270.db2.gz TWYRRJOXDYBHLN-UHFFFAOYSA-N 0 0 461.544 1.187 50 30 JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009445711 524973323 /nfs/dbraw/zinc/97/33/23/524973323.db2.gz RKUFKQWOXHNJGR-YTIGJDNKSA-N 0 0 494.508 1.034 50 30 JDEARN COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1[N+](=O)[O-] ZINC000012520846 525087920 /nfs/dbraw/zinc/08/79/20/525087920.db2.gz WJEKEBRBQIKXTL-UHFFFAOYSA-N 0 0 454.486 1.875 50 30 JDEARN C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000016050817 525394658 /nfs/dbraw/zinc/39/46/58/525394658.db2.gz QLRNCZNKJYRQQT-GFCCVEGCSA-N 0 0 452.448 1.913 50 30 JDEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000023248882 525685610 /nfs/dbraw/zinc/68/56/10/525685610.db2.gz IYIPBSBJDOARND-GOSISDBHSA-N 0 0 459.572 1.361 50 30 JDEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000022790544 525685626 /nfs/dbraw/zinc/68/56/26/525685626.db2.gz FSLNZKPQWLWRME-OAQYLSRUSA-N 0 0 487.601 1.907 50 30 JDEARN Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000009860726 526117690 /nfs/dbraw/zinc/11/76/90/526117690.db2.gz UDJSATOHPPBARG-ROUUACIJSA-N 0 0 472.596 1.237 50 30 JDEARN Ic1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000009296511 526426175 /nfs/dbraw/zinc/42/61/75/526426175.db2.gz KZIRCXIXPIVLCB-DEDYPNTBSA-N 0 0 495.325 1.595 50 30 JDEARN N#CCn1c(CN2CCN(CC(=O)N3CCOCC3)CC2)nc2scc(-c3ccccc3)c2c1=O ZINC000022793267 526487271 /nfs/dbraw/zinc/48/72/71/526487271.db2.gz BXYZHVQSMHLUGB-UHFFFAOYSA-N 0 0 492.605 1.625 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2Cc2cccs2)CC1 ZINC000021731763 526748581 /nfs/dbraw/zinc/74/85/81/526748581.db2.gz CDIXWRMHHVBESA-UHFFFAOYSA-N 0 0 489.608 1.280 50 30 JDEARN O=C(COC(=O)CNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000009493187 526909001 /nfs/dbraw/zinc/90/90/01/526909001.db2.gz NHOWRSBNXHVYMJ-UHFFFAOYSA-N 0 0 476.511 1.442 50 30 JDEARN O=C(COC(=O)c1ccccc1NCCO)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000009162904 526916275 /nfs/dbraw/zinc/91/62/75/526916275.db2.gz LZEUBGQRNUJEKD-UHFFFAOYSA-N 0 0 460.512 1.357 50 30 JDEARN O=C(CSc1nnnn1-c1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000009385020 527093810 /nfs/dbraw/zinc/09/38/10/527093810.db2.gz MZGBLTGBSWPVCY-UHFFFAOYSA-N 0 0 457.541 1.864 50 30 JDEARN Cn1c2nc(NN=C3c4ccccc4NC3=O)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000009849192 527121077 /nfs/dbraw/zinc/12/10/77/527121077.db2.gz GJCOZLBDBFLGTD-UHFFFAOYSA-N 0 0 459.466 1.661 50 30 JDEARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009544302 527379288 /nfs/dbraw/zinc/37/92/88/527379288.db2.gz MRSQEIWZYRDEQB-UHFFFAOYSA-N 0 0 476.427 1.942 50 30 JDEARN O=C(N=C1NCCS1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000009613531 527661494 /nfs/dbraw/zinc/66/14/94/527661494.db2.gz AKPHQSDUGZUZEZ-UHFFFAOYSA-N 0 0 483.572 1.051 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC ZINC000102691403 536567291 /nfs/dbraw/zinc/56/72/91/536567291.db2.gz GGJDVPMZSQEAGU-JBCNATCCSA-N 0 0 453.495 1.853 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(OC)c1 ZINC000102738933 536567356 /nfs/dbraw/zinc/56/73/56/536567356.db2.gz BXPYZOPSXFFFCA-MRJHHRETSA-N 0 0 453.495 1.853 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(OC)c1 ZINC000102745728 536567708 /nfs/dbraw/zinc/56/77/08/536567708.db2.gz FCWQFDDBCCBVGX-JBCNATCCSA-N 0 0 453.495 1.853 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1OC ZINC000102691398 536567719 /nfs/dbraw/zinc/56/77/19/536567719.db2.gz GGJDVPMZSQEAGU-MRJHHRETSA-N 0 0 453.495 1.853 50 30 JDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC(CC(=O)OC)=C2C(=O)OC ZINC000000989395 553894333 /nfs/dbraw/zinc/89/43/33/553894333.db2.gz IUWUMZZJABLAHL-HSZRJFAPSA-N 0 0 456.451 1.211 50 30 JDEARN Cc1ccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001807686 553991960 /nfs/dbraw/zinc/99/19/60/553991960.db2.gz UHHBSQIQMCEMON-ROUUACIJSA-N 0 0 460.551 1.580 50 30 JDEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)n1 ZINC000002733689 554318160 /nfs/dbraw/zinc/31/81/60/554318160.db2.gz QXAUMWJYVWYRGD-IFRROFPPSA-N 0 0 457.432 1.639 50 30 JDEARN Cn1c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cc([N+](=O)[O-])cc(c54)C3=O)cc2n(C)c1=O ZINC000002865663 554391252 /nfs/dbraw/zinc/39/12/52/554391252.db2.gz ZPUBOKGPMZMRBO-UHFFFAOYSA-N 0 0 482.430 1.855 50 30 JDEARN C#CCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000002984948 554419093 /nfs/dbraw/zinc/41/90/93/554419093.db2.gz BOQAVXSRTWEDTM-UHFFFAOYSA-N 0 0 456.261 1.616 50 30 JDEARN COc1ccc(/C=N\[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(C)=O)cc1 ZINC000004801888 554482293 /nfs/dbraw/zinc/48/22/93/554482293.db2.gz BPVDJXUNJWJXMH-CXLBAEIWSA-N 0 0 465.455 1.197 50 30 JDEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NC(C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360400 554488993 /nfs/dbraw/zinc/48/89/93/554488993.db2.gz RIFADZNWLMPNBH-FDMOBFIZSA-N 0 0 492.536 1.724 50 30 JDEARN CCCn1c(N=NCc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005396548 554489815 /nfs/dbraw/zinc/48/98/15/554489815.db2.gz LQRRVSGPEAOVGV-AWQFTUOYSA-N 0 0 465.308 1.766 50 30 JDEARN O=C(Oc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1)c1ccco1 ZINC000008384830 554567775 /nfs/dbraw/zinc/56/77/75/554567775.db2.gz XUXSAVQSFURHKW-LFVJCYFKSA-N 0 0 479.497 1.803 50 30 JDEARN CCc1nnc(N=NCc2cc(I)cc(I)c2O)n1N ZINC000008402538 554576420 /nfs/dbraw/zinc/57/64/20/554576420.db2.gz DCQBLDVKGKUSCO-PJQLUOCWSA-N 0 0 498.066 1.915 50 30 JDEARN Ic1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000008427030 554582261 /nfs/dbraw/zinc/58/22/61/554582261.db2.gz KRDASABWKNTXOC-DEDYPNTBSA-N 0 0 495.325 1.595 50 30 JDEARN C#CCOc1c(I)cc(I)cc1/C=N/n1nnnc1N ZINC000008443075 554592698 /nfs/dbraw/zinc/59/26/98/554592698.db2.gz JYDUKRZSAKMLEG-GIDUJCDVSA-N 0 0 494.034 1.359 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C ZINC000008789235 554681659 /nfs/dbraw/zinc/68/16/59/554681659.db2.gz GUCAKFHFJFTIBZ-QBBXLWAQSA-N 0 0 478.513 1.762 50 30 biogenic JDEARN CCN(CC)C(=O)CN1C(=O)[C@@H]2CCC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C[C@H]2C1=O ZINC000008856362 554752546 /nfs/dbraw/zinc/75/25/46/554752546.db2.gz CEZFLPQKPPGQCT-PEDJGKMFSA-N 0 0 460.447 1.924 50 30 JDEARN C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1COc2ccccc2O1 ZINC000008944705 554833078 /nfs/dbraw/zinc/83/30/78/554833078.db2.gz FMFCVXDRVXOOSE-SWLSCSKDSA-N 0 0 484.538 1.320 50 30 JDEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008996127 554856618 /nfs/dbraw/zinc/85/66/18/554856618.db2.gz GDLAONRFGAEGDX-ADRZFPIXSA-N 0 0 495.334 1.123 50 30 JDEARN CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)COc2ccc(C#N)cc2)CC1 ZINC000009125745 554918416 /nfs/dbraw/zinc/91/84/16/554918416.db2.gz QCXMWRVNDCUPCA-UHFFFAOYSA-N 0 0 499.593 1.348 50 30 JDEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2C1 ZINC000009391476 555154739 /nfs/dbraw/zinc/15/47/39/555154739.db2.gz CEKQUEAJMVDRLB-UHFFFAOYSA-N 0 0 474.564 1.798 50 30 JDEARN COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000009493158 555274601 /nfs/dbraw/zinc/27/46/01/555274601.db2.gz OLUNRPMEZBXRCI-UHFFFAOYSA-N 0 0 462.440 1.325 50 30 JDEARN Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000009548569 555345132 /nfs/dbraw/zinc/34/51/32/555345132.db2.gz JYKKZAFUMQEWEV-NSHDSACASA-N 0 0 451.599 1.945 50 30 JDEARN C[C@@]1(c2cccc(-n3cnnn3)c2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O ZINC000009580833 555386882 /nfs/dbraw/zinc/38/68/82/555386882.db2.gz MHAPQGFNNICJLK-FQEVSTJZSA-N 0 0 450.846 1.593 50 30 JDEARN Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000009592646 555407448 /nfs/dbraw/zinc/40/74/48/555407448.db2.gz HSNSEHGLOBXOTM-UHFFFAOYSA-N 0 0 453.528 1.079 50 30 JDEARN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000009595196 555411563 /nfs/dbraw/zinc/41/15/63/555411563.db2.gz YPGGNCIBDOGUCC-UHFFFAOYSA-N 0 0 492.605 1.768 50 30 JDEARN N#Cc1c2n(c(=O)n(CC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c1=O)CCC2 ZINC000009606514 555432893 /nfs/dbraw/zinc/43/28/93/555432893.db2.gz DZGFFWLGBQCJOJ-UHFFFAOYSA-N 0 0 471.539 1.031 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000009728133 555462214 /nfs/dbraw/zinc/46/22/14/555462214.db2.gz WZWWHDWKPXYWFI-SFHVURJKSA-N 0 0 496.545 1.215 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)cc1 ZINC000009728940 555463251 /nfs/dbraw/zinc/46/32/51/555463251.db2.gz ZTRNEHCYDPHCDZ-SFHVURJKSA-N 0 0 458.565 1.757 50 30 JDEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@H](CSC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000019926282 555541802 /nfs/dbraw/zinc/54/18/02/555541802.db2.gz ZRWXXTGEPJCVTH-JJGDHEEXSA-N 0 0 481.523 1.914 50 30 JDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CCO)CC2)SC1=S ZINC000020065287 555625101 /nfs/dbraw/zinc/62/51/01/555625101.db2.gz QSVILAOITQHSKH-LGMDPLHJSA-N 0 0 471.608 1.504 50 30 JDEARN O=[N+]([O-])c1cc2c(cc1C=NNc1cc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2 ZINC000013943568 555654754 /nfs/dbraw/zinc/65/47/54/555654754.db2.gz RMQKMOATCYLDSB-CIAFOILYSA-N 0 0 457.447 1.233 50 30 JDEARN CCc1cccc(OC[C@H](O)Cn2c(N=NCc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000010274036 555669693 /nfs/dbraw/zinc/66/96/93/555669693.db2.gz JVOPHGXSSLOAMQ-QGZVFWFLSA-N 0 0 463.498 1.267 50 30 JDEARN C=CCn1cc(C(=O)N(C)CC(OC)OC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000020240474 555735543 /nfs/dbraw/zinc/73/55/43/555735543.db2.gz UYXOKPWUHHDUDF-UHFFFAOYSA-N 0 0 465.572 1.909 50 30 JDEARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)CC1 ZINC000014244549 555746219 /nfs/dbraw/zinc/74/62/19/555746219.db2.gz LABQCRKYEGDMDP-UHFFFAOYSA-N 0 0 471.583 1.908 50 30 JDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000014245267 555747529 /nfs/dbraw/zinc/74/75/29/555747529.db2.gz NFYLUBPPJDXWDI-UHFFFAOYSA-N 0 0 464.569 1.195 50 30 JDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1 ZINC000020283365 555752703 /nfs/dbraw/zinc/75/27/03/555752703.db2.gz VWSUVQLLZNTQCE-UHFFFAOYSA-N 0 0 477.568 1.028 50 30 JDEARN C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3ccccn3)C[C@H](OCc3cccc(OC)c3)C2)CC1=O ZINC000014543417 555834378 /nfs/dbraw/zinc/83/43/78/555834378.db2.gz NKUVSXJPNOOVMD-QPPBQGQZSA-N 0 0 492.576 1.881 50 30 JDEARN C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3ccccn3)C[C@@H](OCc3cccc(OC)c3)C2)CC1=O ZINC000014543420 555834697 /nfs/dbraw/zinc/83/46/97/555834697.db2.gz NKUVSXJPNOOVMD-ZJSXRUAMSA-N 0 0 492.576 1.881 50 30 JDEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)c1C#N ZINC000022012998 555861938 /nfs/dbraw/zinc/86/19/38/555861938.db2.gz RBDLRICUUXEGGL-KRWDZBQOSA-N 0 0 457.556 1.804 50 30 JDEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCc3cc(S(N)(=O)=O)ccc32)c1C#N ZINC000022013002 555861982 /nfs/dbraw/zinc/86/19/82/555861982.db2.gz RBDLRICUUXEGGL-QGZVFWFLSA-N 0 0 457.556 1.804 50 30 JDEARN CCOC(=O)C1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C[C@@H]2CCCO2)CC1 ZINC000012531262 556001194 /nfs/dbraw/zinc/00/11/94/556001194.db2.gz QHYHEOHTRIBTBA-AWEZNQCLSA-N 0 0 479.541 1.513 50 30 JDEARN C=CCn1c(Cc2csc(NC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)n2)n[nH]c1=S ZINC000023131035 556019717 /nfs/dbraw/zinc/01/97/17/556019717.db2.gz KUIQMUYFXLUCTD-UHFFFAOYSA-N 0 0 470.540 1.372 50 30 JDEARN CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1 ZINC000023297660 556038912 /nfs/dbraw/zinc/03/89/12/556038912.db2.gz VZNRCSNWFSLDPR-UHFFFAOYSA-N 0 0 451.526 1.486 50 30 JDEARN C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1sccc1C#N ZINC000012554833 556039546 /nfs/dbraw/zinc/03/95/46/556039546.db2.gz IJHQYAPLSIPNDO-CQSZACIVSA-N 0 0 492.579 1.891 50 30 JDEARN C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1sccc1C#N ZINC000012554834 556039920 /nfs/dbraw/zinc/03/99/20/556039920.db2.gz IJHQYAPLSIPNDO-AWEZNQCLSA-N 0 0 492.579 1.891 50 30 JDEARN C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1cccc(C#N)c1 ZINC000012557929 556046475 /nfs/dbraw/zinc/04/64/75/556046475.db2.gz NARPDPVUVXKITJ-INIZCTEOSA-N 0 0 486.550 1.829 50 30 JDEARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000023425019 556053175 /nfs/dbraw/zinc/05/31/75/556053175.db2.gz NMSZQRKZZYGRRV-UHFFFAOYSA-N 0 0 466.450 1.077 50 30 JDEARN C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000012579104 556077658 /nfs/dbraw/zinc/07/76/58/556077658.db2.gz IRAHYVHDQNYWGD-VWLOTQADSA-N 0 0 493.589 1.778 50 30 JDEARN Cc1nc(COc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)no1 ZINC000023690431 556083508 /nfs/dbraw/zinc/08/35/08/556083508.db2.gz BAHCNZDMHCINKC-UHFFFAOYSA-N 0 0 467.507 1.975 50 30 JDEARN C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023867102 556095609 /nfs/dbraw/zinc/09/56/09/556095609.db2.gz KZXSGVPBSIUFAA-SFHVURJKSA-N 0 0 484.578 1.731 50 30 JDEARN C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000023881778 556098076 /nfs/dbraw/zinc/09/80/76/556098076.db2.gz BLTFXNQVQCRXHP-ZDUSSCGKSA-N 0 0 475.552 1.682 50 30 JDEARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O ZINC000012936665 556151452 /nfs/dbraw/zinc/15/14/52/556151452.db2.gz YUGRPPCBJYLNCL-HSZRJFAPSA-N 0 0 497.533 1.018 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2c3ccccc3OCCC2=O)CC1 ZINC000024763264 556152523 /nfs/dbraw/zinc/15/25/23/556152523.db2.gz ODJOUVZZDUACEN-UHFFFAOYSA-N 0 0 454.508 1.207 50 30 JDEARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O ZINC000012946589 556158044 /nfs/dbraw/zinc/15/80/44/556158044.db2.gz OFAVHOGTJYCLPI-MRXNPFEDSA-N 0 0 463.494 1.638 50 30 JDEARN COCCn1c(N)c(N(Cc2ccccc2)C(=O)[C@H](C)Oc2ccc(C#N)cc2)c(=O)[nH]c1=O ZINC000012946594 556158078 /nfs/dbraw/zinc/15/80/78/556158078.db2.gz OFAVHOGTJYCLPI-INIZCTEOSA-N 0 0 463.494 1.638 50 30 JDEARN C=CCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C(=O)c4ccco4)CC3)c(C#N)c21 ZINC000025387188 556211231 /nfs/dbraw/zinc/21/12/31/556211231.db2.gz CTSPHLFEKBEGRV-UHFFFAOYSA-N 0 0 458.482 1.296 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)nnc1-c1ccncc1 ZINC000013030488 556225716 /nfs/dbraw/zinc/22/57/16/556225716.db2.gz BAQQHYWPLYFVKN-UHFFFAOYSA-N 0 0 489.561 1.992 50 30 JDEARN COc1ccc(N2c3nc(N)c4c(N)nc(N(CCO)CCO)c(C#N)c4c3CC2=O)cc1Cl ZINC000025702778 556231150 /nfs/dbraw/zinc/23/11/50/556231150.db2.gz RQVTXENGDJNYOO-UHFFFAOYSA-N 0 0 483.916 1.340 50 30 JDEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000025781972 556234455 /nfs/dbraw/zinc/23/44/55/556234455.db2.gz KUQOMPHMDRLGSX-SFHVURJKSA-N 0 0 454.508 1.683 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)cc2C1=O ZINC000017724256 556264834 /nfs/dbraw/zinc/26/48/34/556264834.db2.gz BBCBGEMHWFRFKK-QGZVFWFLSA-N 0 0 474.535 1.584 50 30 JDEARN CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000013098175 556296834 /nfs/dbraw/zinc/29/68/34/556296834.db2.gz SQVCBGRQJAPQQV-UHFFFAOYSA-N 0 0 450.542 1.708 50 30 JDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 ZINC000013112530 556314126 /nfs/dbraw/zinc/31/41/26/556314126.db2.gz FTXWINPPJUTOQH-UHFFFAOYSA-N 0 0 482.484 1.746 50 30 JDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 ZINC000019298520 556338912 /nfs/dbraw/zinc/33/89/12/556338912.db2.gz ZTRYDSJAYNYFMC-FQEVSTJZSA-N 0 0 457.508 1.635 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)c1=O ZINC000019318028 556340983 /nfs/dbraw/zinc/34/09/83/556340983.db2.gz FETZIOKKJWCPEU-UHFFFAOYSA-N 0 0 450.495 1.364 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)c1=O ZINC000019352061 556343216 /nfs/dbraw/zinc/34/32/16/556343216.db2.gz MHFRXVLHNIVBRQ-UHFFFAOYSA-N 0 0 492.532 1.448 50 30 JDEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000029748569 556356585 /nfs/dbraw/zinc/35/65/85/556356585.db2.gz LWGCGVXHMQKUQW-UHFFFAOYSA-N 0 0 468.487 1.955 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)CC1 ZINC000032768297 556489076 /nfs/dbraw/zinc/48/90/76/556489076.db2.gz JPHRVFNTJAJWFE-HSZRJFAPSA-N 0 0 482.606 1.976 50 30 JDEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032777558 556492717 /nfs/dbraw/zinc/49/27/17/556492717.db2.gz SWOSIPGOHQCOJY-CYBMUJFWSA-N 0 0 450.542 1.868 50 30 JDEARN Cc1csc(C2=C(N)N(c3ccc4c(c3)OCCOCCOCCOCCO4)CC2=O)n1 ZINC000008666162 562948798 /nfs/dbraw/zinc/94/87/98/562948798.db2.gz GLJFPSNYVOXFPS-UHFFFAOYSA-N 0 0 461.540 1.989 50 30 JDEARN C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000008670978 562949345 /nfs/dbraw/zinc/94/93/45/562949345.db2.gz ZHANDFJNFVSZBX-UHFFFAOYSA-N 0 0 451.545 1.157 50 30 JDEARN O=C(CSc1cccc[n+]1[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000008687912 562953636 /nfs/dbraw/zinc/95/36/36/562953636.db2.gz AJHSLXWCUMYORC-UHFFFAOYSA-N 0 0 494.595 1.558 50 30 JDEARN COc1ccc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008694668 569593275 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Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360175 525314967 /nfs/dbraw/zinc/31/49/67/525314967.db2.gz AESPWYLHLMKJQB-YBNTXHARSA-N 0 0 462.510 1.628 50 30 JDEARN Cc1cc2c(c(C)c1)NC(=O)/C2=N/OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 ZINC000024975581 525590224 /nfs/dbraw/zinc/59/02/24/525590224.db2.gz OEBINCYJJDMZQM-UHFFFAOYSA-N 0 0 486.550 1.944 50 30 JDEARN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3nc(NC(=O)C(C)C)[nH]c4=O)C[C@H]2O)cc1 ZINC000008626872 525623922 /nfs/dbraw/zinc/62/39/22/525623922.db2.gz MMNVCFBZWBMQEA-BZUAXINKSA-N 0 0 491.526 1.076 50 30 JDEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000022791999 525688154 /nfs/dbraw/zinc/68/81/54/525688154.db2.gz GCNICJVOVWVHNT-SFHVURJKSA-N 0 0 475.640 1.830 50 30 JDEARN C[C@@H](OC(=O)CCNC1=NS(=O)(=O)c2ccccc21)C(=O)N(CCC#N)c1ccccc1 ZINC000008744777 525886939 /nfs/dbraw/zinc/88/69/39/525886939.db2.gz CQXOIXJORYPHGB-MRXNPFEDSA-N 0 0 454.508 1.994 50 30 JDEARN Cc1c2c(c(O)c3c(O)ccc(Cl)c13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]([NH+](C)C)[C@@H]1C2 ZINC000033362821 525932060 /nfs/dbraw/zinc/93/20/60/525932060.db2.gz NICZYMKKWKYGHT-VIBFLENHSA-N 0 0 460.870 1.109 50 30 in-vitro JDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1 ZINC000009411604 525945808 /nfs/dbraw/zinc/94/58/08/525945808.db2.gz WSTFPQIOKUJFST-IFDPLDCXSA-N 0 0 465.506 1.863 50 30 JDEARN Fc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br ZINC000009310236 526323138 /nfs/dbraw/zinc/32/31/38/526323138.db2.gz HUYPMQDYZSGLMP-CIAFOILYSA-N 0 0 466.315 1.892 50 30 JDEARN N#CCn1c(COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)nc2ccccc2c1=O ZINC000003420131 526486984 /nfs/dbraw/zinc/48/69/84/526486984.db2.gz MKWPCZTVYPPLHP-UHFFFAOYSA-N 0 0 498.517 1.493 50 30 JDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1Br ZINC000009378412 526525896 /nfs/dbraw/zinc/52/58/96/526525896.db2.gz XLVMGSIFUPQZHD-UHFFFAOYSA-N 0 0 467.349 1.429 50 30 JDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000012506372 526526948 /nfs/dbraw/zinc/52/69/48/526526948.db2.gz HHJOCCQGWWIYSW-GOSISDBHSA-N 0 0 494.581 1.649 50 30 JDEARN N#Cc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022805483 526613380 /nfs/dbraw/zinc/61/33/80/526613380.db2.gz MFTZFGAXUVCBIC-DEOSSOPVSA-N 0 0 466.607 1.892 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1 ZINC000035413638 526680328 /nfs/dbraw/zinc/68/03/28/526680328.db2.gz NYJWFZVYFOFWIX-UHFFFAOYSA-N 0 0 467.551 1.395 50 30 JDEARN O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000016483304 526784237 /nfs/dbraw/zinc/78/42/37/526784237.db2.gz BPNUSBLIMCPNHT-UHFFFAOYSA-N 0 0 471.587 1.488 50 30 JDEARN Cn1c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357756 527105082 /nfs/dbraw/zinc/10/50/82/527105082.db2.gz RJDZJANYAAFCEJ-UHFFFAOYSA-N 0 0 495.561 1.775 50 30 JDEARN Cn1c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033139558 527105568 /nfs/dbraw/zinc/10/55/68/527105568.db2.gz LREAZRQLBBKLMM-UHFFFAOYSA-N 0 0 481.534 1.385 50 30 JDEARN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000003976941 527120451 /nfs/dbraw/zinc/12/04/51/527120451.db2.gz ROSYVEXWZIQEIQ-WIKOFOQHSA-N 0 0 460.494 1.974 50 30 JDEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000024749879 527546359 /nfs/dbraw/zinc/54/63/59/527546359.db2.gz RCHCETHWJAWCSZ-UHFFFAOYSA-N 0 0 465.453 1.607 50 30 JDEARN Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023908025 527659019 /nfs/dbraw/zinc/65/90/19/527659019.db2.gz ZUSGGYONSOKKOX-UHFFFAOYSA-N 0 0 476.566 1.771 50 30 JDEARN CCCCNNC(C(=O)OC)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000102308195 535261485 /nfs/dbraw/zinc/26/14/85/535261485.db2.gz RECXDGZZJYEUBC-HLHDEOROSA-N 0 0 479.471 1.420 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000102928440 536102657 /nfs/dbraw/zinc/10/26/57/536102657.db2.gz HUGKZQXSSFTTCT-NHFXJNLRSA-N 0 0 489.550 1.284 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c(OC)c1 ZINC000102737880 536566921 /nfs/dbraw/zinc/56/69/21/536566921.db2.gz NCGARYOADQTCRZ-MRJHHRETSA-N 0 0 453.495 1.853 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1OC ZINC000102535591 536567047 /nfs/dbraw/zinc/56/70/47/536567047.db2.gz RINZLHTUKBQGNI-JBCNATCCSA-N 0 0 453.495 1.853 50 30 JDEARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@H]1c1ccccc1 ZINC000002058645 554015637 /nfs/dbraw/zinc/01/56/37/554015637.db2.gz ATTKTZOUJMDRAQ-LCPUNJGISA-N 0 0 489.509 1.603 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(OC)cc3)sc2=C(C#N)[C@H]1c1ccc(OC)cc1 ZINC000002217943 554099302 /nfs/dbraw/zinc/09/93/02/554099302.db2.gz WLILQWSTTWIPNM-NURJGKTBSA-N 0 0 475.526 1.528 50 30 JDEARN Cc1c(C#N)c(=O)n(C)c(N2CCOCC2)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O ZINC000002253772 554117118 /nfs/dbraw/zinc/11/71/18/554117118.db2.gz MOUPVQAIMCIXCC-XGHPXPSOSA-N 0 0 460.581 1.782 50 30 JDEARN C=Cn1c(=O)/c(=C/c2ccc3c(c2)OCO3)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000002347694 554159886 /nfs/dbraw/zinc/15/98/86/554159886.db2.gz JDVGNPQKZGIEJY-HWSAYOJYSA-N 0 0 452.513 1.982 50 30 JDEARN CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC ZINC000002421496 554198779 /nfs/dbraw/zinc/19/87/79/554198779.db2.gz KLPRYKDWFZOFGT-JKESBKQOSA-N 0 0 491.569 1.668 50 30 JDEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000002573693 554237027 /nfs/dbraw/zinc/23/70/27/554237027.db2.gz KUQOMPHMDRLGSX-GOSISDBHSA-N 0 0 454.508 1.683 50 30 JDEARN C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000002586457 554238203 /nfs/dbraw/zinc/23/82/03/554238203.db2.gz XIYUKJLCKXHHGQ-UHFFFAOYSA-N 0 0 465.586 1.472 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000005295487 554488052 /nfs/dbraw/zinc/48/80/52/554488052.db2.gz XWYYZDGDGYEFKV-VHQYDUIRSA-N 0 0 493.480 1.608 50 30 JDEARN CCCn1c(NN=C2c3cc(Br)ccc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000008742407 554644846 /nfs/dbraw/zinc/64/48/46/554644846.db2.gz ACHWOBJMWBXVJH-UHFFFAOYSA-N 0 0 460.292 1.375 50 30 JDEARN Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(C)n1C[C@@H]1CCCO1 ZINC000008749163 554651661 /nfs/dbraw/zinc/65/16/61/554651661.db2.gz UAIGTDQLTSLYQQ-SFHVURJKSA-N 0 0 459.524 1.860 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)CC1 ZINC000008825007 554712712 /nfs/dbraw/zinc/71/27/12/554712712.db2.gz BRRJHHLALSGWJB-QGZVFWFLSA-N 0 0 456.499 1.583 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1 ZINC000008926263 554822759 /nfs/dbraw/zinc/82/27/59/554822759.db2.gz QCEUTKNARCBTSG-YEEYNWEUSA-N 0 0 494.508 1.326 50 30 JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008935130 554829948 /nfs/dbraw/zinc/82/99/48/554829948.db2.gz PYFCSWYUEDBLJX-SWKNLOBNSA-N 0 0 480.481 1.023 50 30 JDEARN N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000008945756 554833490 /nfs/dbraw/zinc/83/34/90/554833490.db2.gz HGVPTYGMGMXVMQ-CQSZACIVSA-N 0 0 458.521 1.963 50 30 JDEARN CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O ZINC000008951680 554834668 /nfs/dbraw/zinc/83/46/68/554834668.db2.gz DNXQGQUFTAMZHH-UCMJAKSHSA-N 0 0 461.543 1.584 50 30 JDEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008973258 554844577 /nfs/dbraw/zinc/84/45/77/554844577.db2.gz PCAFSROOGQQYQQ-PZLKWIMZSA-N 0 0 464.482 1.323 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c1C ZINC000008980713 554846793 /nfs/dbraw/zinc/84/67/93/554846793.db2.gz IXDDBJWBDFPQKV-IBGZPJMESA-N 0 0 457.483 1.922 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2 ZINC000008996844 554857951 /nfs/dbraw/zinc/85/79/51/554857951.db2.gz XLNCDLQAZMSICS-MOBKVPTQSA-N 0 0 465.506 1.997 50 30 JDEARN N#Cc1cccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000009119571 554910883 /nfs/dbraw/zinc/91/08/83/554910883.db2.gz ZBEKQCNBWJDDPD-UHFFFAOYSA-N 0 0 457.508 1.694 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000009120105 554912582 /nfs/dbraw/zinc/91/25/82/554912582.db2.gz ICJRZQCEUAFVBV-UHFFFAOYSA-N 0 0 488.591 1.489 50 30 JDEARN C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000009283727 555055417 /nfs/dbraw/zinc/05/54/17/555055417.db2.gz QLRNCZNKJYRQQT-LBPRGKRZSA-N 0 0 452.448 1.913 50 30 JDEARN N#Cc1c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n2c1CCCCC2 ZINC000009365072 555125744 /nfs/dbraw/zinc/12/57/44/555125744.db2.gz HYTBFCPAVLUVRJ-UHFFFAOYSA-N 0 0 471.539 1.031 50 30 JDEARN N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000009490941 555267318 /nfs/dbraw/zinc/26/73/18/555267318.db2.gz HRWQSPJIKMPNAE-UHFFFAOYSA-N 0 0 486.550 1.433 50 30 JDEARN N#Cc1c(N)n[nH]c1CCCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000009493835 555276819 /nfs/dbraw/zinc/27/68/19/555276819.db2.gz ZNCCYROGFYQRLP-UHFFFAOYSA-N 0 0 463.520 1.618 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 ZINC000013164645 555365795 /nfs/dbraw/zinc/36/57/95/555365795.db2.gz HWASAHGTVFHUDA-OAQYLSRUSA-N 0 0 496.589 1.999 50 30 JDEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000013206138 555369556 /nfs/dbraw/zinc/36/95/56/555369556.db2.gz MTLFJYPNFUSUOJ-PYGAFPFSSA-N 0 0 477.525 1.375 50 30 JDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000009586865 555397776 /nfs/dbraw/zinc/39/77/76/555397776.db2.gz VJHYNQQSXALGIG-UHFFFAOYSA-N 0 0 497.526 1.896 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCCC3)C2=O)CC1 ZINC000009721373 555453334 /nfs/dbraw/zinc/45/33/34/555453334.db2.gz ZTOBBKUQXJNWNT-UHFFFAOYSA-N 0 0 458.540 1.101 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCC(c3ccccc3)=N2)CC1 ZINC000009725960 555459263 /nfs/dbraw/zinc/45/92/63/555459263.db2.gz JCSRTSDNBUCJIA-UHFFFAOYSA-N 0 0 479.562 1.808 50 30 JDEARN COc1ccc(C2=NN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)[C@@H](c3ccco3)C2)cc1 ZINC000009743500 555475163 /nfs/dbraw/zinc/47/51/63/555475163.db2.gz NZUJSHPTZYTXDV-HXUWFJFHSA-N 0 0 459.462 1.807 50 30 JDEARN CCCn1c2nc(-c3ccc(OCC#N)c(OC)c3)n(CCN3CCOCC3)c2c(=O)[nH]c1=O ZINC000013526408 555487508 /nfs/dbraw/zinc/48/75/08/555487508.db2.gz UHAUPTSAVULOCM-UHFFFAOYSA-N 0 0 468.514 1.206 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000009789404 555508432 /nfs/dbraw/zinc/50/84/32/555508432.db2.gz HASWVKUOCNHXTH-UHFFFAOYSA-N 0 0 488.591 1.489 50 30 JDEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]2SC(C)=O)cc1 ZINC000019878609 555524640 /nfs/dbraw/zinc/52/46/40/555524640.db2.gz SYGSHONEZGUPCU-XCFNEGSZSA-N 0 0 481.523 1.914 50 30 JDEARN COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000013720048 555595992 /nfs/dbraw/zinc/59/59/92/555595992.db2.gz MQPJMBJOLAOROI-OAQYLSRUSA-N 0 0 454.527 1.956 50 30 JDEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN1CCOCC1 ZINC000013723636 555599445 /nfs/dbraw/zinc/59/94/45/555599445.db2.gz PLOWGHBCRIMLAR-NRFANRHFSA-N 0 0 454.527 1.956 50 30 JDEARN Cc1noc(C)c1S(=O)(=O)N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014021392 555673020 /nfs/dbraw/zinc/67/30/20/555673020.db2.gz IVFONZDCUDBHOR-GFCCVEGCSA-N 0 0 469.545 1.068 50 30 JDEARN N#Cc1ccc(CN2CCN(C(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)CC2)cc1 ZINC000014084292 555683315 /nfs/dbraw/zinc/68/33/15/555683315.db2.gz QPRYCIIKOVJALA-JOCHJYFZSA-N 0 0 468.579 1.974 50 30 JDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000010453240 555717069 /nfs/dbraw/zinc/71/70/69/555717069.db2.gz JEIZMXCJHORJMW-UHFFFAOYSA-N 0 0 453.524 1.201 50 30 JDEARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000014245030 555747176 /nfs/dbraw/zinc/74/71/76/555747176.db2.gz MRMOJDBIRLVXSY-UHFFFAOYSA-N 0 0 465.535 1.854 50 30 JDEARN CCOC(CCNC(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)OCC ZINC000020354787 555781841 /nfs/dbraw/zinc/78/18/41/555781841.db2.gz OSNVPTWWHZXOOY-IRXDYDNUSA-N 0 0 455.602 1.624 50 30 JDEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1 ZINC000014481502 555814889 /nfs/dbraw/zinc/81/48/89/555814889.db2.gz XKFMABQTZAMORG-UHFFFAOYSA-N 0 0 471.564 1.668 50 30 JDEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000023020296 556000489 /nfs/dbraw/zinc/00/04/89/556000489.db2.gz YCYYNEQQLZKWOQ-UHFFFAOYSA-N 0 0 453.572 1.760 50 30 JDEARN C=CCn1c(Cc2csc(NC(=O)C3CCN(c4ccc5nnnn5n4)CC3)n2)n[nH]c1=S ZINC000023041951 556001408 /nfs/dbraw/zinc/00/14/08/556001408.db2.gz CGWKIGZFJOOKKN-UHFFFAOYSA-N 0 0 483.587 1.862 50 30 JDEARN CCCN(C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000023146527 556023232 /nfs/dbraw/zinc/02/32/32/556023232.db2.gz JVGYRPYAEPAWBC-MRXNPFEDSA-N 0 0 461.544 1.354 50 30 JDEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)c1C#N ZINC000023258116 556036607 /nfs/dbraw/zinc/03/66/07/556036607.db2.gz RWMJCTVJBHOFCE-OAQYLSRUSA-N 0 0 470.618 1.724 50 30 JDEARN C#Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c1 ZINC000023359435 556048855 /nfs/dbraw/zinc/04/88/55/556048855.db2.gz BFZIDRXLHIAUOS-UHFFFAOYSA-N 0 0 457.490 1.674 50 30 JDEARN CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3c1ccc(S(N)(=O)=O)cc1 ZINC000023486235 556075314 /nfs/dbraw/zinc/07/53/14/556075314.db2.gz GHHAKHROXCTBPD-UHFFFAOYSA-N 0 0 466.527 1.380 50 30 JDEARN C=CCN(CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000023718763 556085614 /nfs/dbraw/zinc/08/56/14/556085614.db2.gz OVKISBUPVVNLRN-UHFFFAOYSA-N 0 0 454.936 1.803 50 30 JDEARN C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000023881774 556098212 /nfs/dbraw/zinc/09/82/12/556098212.db2.gz BLTFXNQVQCRXHP-CYBMUJFWSA-N 0 0 475.552 1.682 50 30 JDEARN O=C(CNC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012749643 556107887 /nfs/dbraw/zinc/10/78/87/556107887.db2.gz BLNKCDVHBGETIH-UHFFFAOYSA-N 0 0 469.317 1.881 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2N)CC1 ZINC000024140774 556123084 /nfs/dbraw/zinc/12/30/84/556123084.db2.gz AHTOESZBCBLMMU-UHFFFAOYSA-N 0 0 489.608 1.217 50 30 JDEARN C=CCn1c(SCC(=O)NC(=O)NCc2cccs2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024509229 556133070 /nfs/dbraw/zinc/13/30/70/556133070.db2.gz LIYZUXYQHNZQEX-GFCCVEGCSA-N 0 0 455.587 1.546 50 30 JDEARN C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000024712396 556146544 /nfs/dbraw/zinc/14/65/44/556146544.db2.gz WLLHQEAIYDLAQY-CYBMUJFWSA-N 0 0 458.587 1.185 50 30 JDEARN C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O ZINC000012936660 556151526 /nfs/dbraw/zinc/15/15/26/556151526.db2.gz YUGRPPCBJYLNCL-QHCPKHFHSA-N 0 0 497.533 1.018 50 30 JDEARN NC(=O)COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000016805716 556161631 /nfs/dbraw/zinc/16/16/31/556161631.db2.gz WXZRLOIWUANQIV-HXUWFJFHSA-N 0 0 471.535 1.523 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1 ZINC000016971225 556192146 /nfs/dbraw/zinc/19/21/46/556192146.db2.gz BBCUZOZMMPKKJX-IBGZPJMESA-N 0 0 460.508 1.867 50 30 JDEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000025163197 556201023 /nfs/dbraw/zinc/20/10/23/556201023.db2.gz BIVOMSWERKXZSU-UHFFFAOYSA-N 0 0 469.502 1.012 50 30 JDEARN CN(c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3Cc1cccs1)[C@H]1CCS(=O)(=O)C1 ZINC000025387121 556211248 /nfs/dbraw/zinc/21/12/48/556211248.db2.gz QHVDMCOCGYDXCU-NSHDSACASA-N 0 0 483.579 1.440 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1=O ZINC000025522123 556219044 /nfs/dbraw/zinc/21/90/44/556219044.db2.gz MXEAZHFVSQHPHB-SFHVURJKSA-N 0 0 468.510 1.069 50 30 JDEARN COc1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)ccc1NC(C)=O ZINC000025572358 556221877 /nfs/dbraw/zinc/22/18/77/556221877.db2.gz DADWEKPFUOBCCN-UHFFFAOYSA-N 0 0 466.541 1.925 50 30 JDEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)cc2C1=O ZINC000017724257 556264881 /nfs/dbraw/zinc/26/48/81/556264881.db2.gz BBCBGEMHWFRFKK-KRWDZBQOSA-N 0 0 474.535 1.584 50 30 JDEARN N=C(N)NN=Cc1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000027025837 556272518 /nfs/dbraw/zinc/27/25/18/556272518.db2.gz FTILSXDGSBLGOM-ZVHZXABRSA-N 0 0 453.528 1.168 50 30 JDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000018018728 556276686 /nfs/dbraw/zinc/27/66/86/556276686.db2.gz SVDGRDBTDWOPDI-UHFFFAOYSA-N 0 0 462.959 1.983 50 30 JDEARN CCCC1(CCC)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)C1=O ZINC000013096657 556291493 /nfs/dbraw/zinc/29/14/93/556291493.db2.gz RBKWBKWUAZDUIC-UHFFFAOYSA-N 0 0 463.560 1.987 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)c1=O ZINC000013113392 556317804 /nfs/dbraw/zinc/31/78/04/556317804.db2.gz GXJUOJDTCDFOGA-HXUWFJFHSA-N 0 0 491.504 1.523 50 30 JDEARN Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=O)c(C#N)c1C ZINC000019355010 556344051 /nfs/dbraw/zinc/34/40/51/556344051.db2.gz SUOBEVJXVCOPMO-UHFFFAOYSA-N 0 0 469.567 1.144 50 30 JDEARN C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000013129745 556353647 /nfs/dbraw/zinc/35/36/47/556353647.db2.gz PCZQDPZKLJSKBS-NRFANRHFSA-N 0 0 481.622 1.597 50 30 JDEARN C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000013129744 556353653 /nfs/dbraw/zinc/35/36/53/556353653.db2.gz PCZQDPZKLJSKBS-OAQYLSRUSA-N 0 0 481.622 1.597 50 30 JDEARN C=CCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)CC1 ZINC000029983441 556361353 /nfs/dbraw/zinc/36/13/53/556361353.db2.gz RUANZBXDCDQNEO-VCHYOVAHSA-N 0 0 460.600 1.146 50 30 JDEARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 ZINC000031582907 556399828 /nfs/dbraw/zinc/39/98/28/556399828.db2.gz UYTBETZJYYOFRP-UHFFFAOYSA-N 0 0 468.514 1.235 50 30 JDEARN C=CCn1c(-c2ccccc2Cl)nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)c1=S ZINC000032594265 556448551 /nfs/dbraw/zinc/44/85/51/556448551.db2.gz DHIBROSIJCSNEO-XSDHEKCYSA-N 0 0 454.936 1.037 50 30 biogenic JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3Cl)CC2)cc1 ZINC000032772493 556490028 /nfs/dbraw/zinc/49/00/28/556490028.db2.gz VZAFVEMADQNSCW-IBGZPJMESA-N 0 0 475.958 1.844 50 30 JDEARN Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3c(C)[nH]c4c(C#N)cnn4c3=O)CC2)cc1 ZINC000032932287 556547237 /nfs/dbraw/zinc/54/72/37/556547237.db2.gz ITPUMCRRWMEXRN-UHFFFAOYSA-N 0 0 468.539 1.435 50 30 JDEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 ZINC000032945498 556560524 /nfs/dbraw/zinc/56/05/24/556560524.db2.gz YRETVEQQIBVNOH-KSFYIVLOSA-N 0 0 480.587 1.373 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013137053 562961665 /nfs/dbraw/zinc/96/16/65/562961665.db2.gz GNFKIJHPHOWBKH-UHFFFAOYSA-N 0 0 450.542 1.660 50 30 JDEARN C=CCN1C(=O)[C@@H](CC(=O)OC)S/C1=N\c1ncn(CC(=O)OCC)c1C(=O)OCC ZINC000008695036 569593543 /nfs/dbraw/zinc/59/35/43/569593543.db2.gz WYJDDTSLIIXCRQ-YXGOYXSWSA-N 0 0 452.489 1.304 50 30 JDEARN CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N ZINC000057286372 569595618 /nfs/dbraw/zinc/59/56/18/569595618.db2.gz IINAHTNQQSNMQW-QGZVFWFLSA-N 0 0 499.618 1.774 50 30 JDEARN Cn1c2nc(N=NCc3ccc([N+](=O)[O-])cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000033904594 569637149 /nfs/dbraw/zinc/63/71/49/569637149.db2.gz CETMKXAVFXIMFK-KSEXSDGBSA-N 0 0 451.418 1.975 50 30 JDEARN C=CCNC(=O)N1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(OC)c(OC)c2)C1 ZINC000034692275 569646534 /nfs/dbraw/zinc/64/65/34/569646534.db2.gz ACYYRZHWAYBQSE-HXUWFJFHSA-N 0 0 476.574 1.075 50 30 JDEARN O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034872264 569668494 /nfs/dbraw/zinc/66/84/94/569668494.db2.gz YFNKXIWSOYOWRS-UHFFFAOYSA-N 0 0 459.484 1.824 50 30 JDEARN CN(CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000065594164 569676271 /nfs/dbraw/zinc/67/62/71/569676271.db2.gz RWXNEADBYNCHDP-SFHVURJKSA-N 0 0 462.528 1.858 50 30 JDEARN CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccc(C#N)c4)c(=O)c3s2)C1 ZINC000067226349 569681150 /nfs/dbraw/zinc/68/11/50/569681150.db2.gz QNOBGHXOZHUBSY-OAHLLOKOSA-N 0 0 465.539 1.716 50 30 JDEARN C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000035354780 569681877 /nfs/dbraw/zinc/68/18/77/569681877.db2.gz FFPMKYLLOBXOHI-CQSZACIVSA-N 0 0 487.607 1.541 50 30 JDEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)c(OC)c3OC)NC(=O)N2)CC1 ZINC000067286505 569683998 /nfs/dbraw/zinc/68/39/98/569683998.db2.gz MUYVTJIKBJWSCA-FQEVSTJZSA-N 0 0 474.558 1.687 50 30 JDEARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000035414244 569692105 /nfs/dbraw/zinc/69/21/05/569692105.db2.gz KJWAKDNTKMKILZ-KRWDZBQOSA-N 0 0 467.551 1.628 50 30 JDEARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000035414242 569692106 /nfs/dbraw/zinc/69/21/06/569692106.db2.gz KJWAKDNTKMKILZ-QGZVFWFLSA-N 0 0 467.551 1.628 50 30 JDEARN CC(C)[C@@H](C(=O)ON1C(=O)CCC1=O)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000070692148 569695855 /nfs/dbraw/zinc/69/58/55/569695855.db2.gz BSYRUSLWCAEARV-MBSDFSHPSA-N 0 0 452.467 1.835 50 30 biogenic JDEARN CN(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000082055739 569707938 /nfs/dbraw/zinc/70/79/38/569707938.db2.gz WVDKWPFTQBHVFM-ZDUSSCGKSA-N 0 0 465.981 1.068 50 30 JDEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000085591007 569711019 /nfs/dbraw/zinc/71/10/19/569711019.db2.gz PRUUALROEXLFTP-AWEZNQCLSA-N 0 0 468.560 1.930 50 30 JDEARN CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](C)C(N)=O ZINC000035850116 569716371 /nfs/dbraw/zinc/71/63/71/569716371.db2.gz WSJJYJNVFYARGB-CVAIRZPRSA-N 0 0 456.543 1.415 50 30 JDEARN CN(CC(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1)S(=O)(=O)c1cccnc1 ZINC000089335426 569718077 /nfs/dbraw/zinc/71/80/77/569718077.db2.gz ORELVPWTRIZLJX-IBGZPJMESA-N 0 0 492.399 1.874 50 30 JDEARN CCCCc1nc(N2CCN(C(=O)C(=O)NCCOC)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095475212 569724195 /nfs/dbraw/zinc/72/41/95/569724195.db2.gz BCGFSUFGUIRPLA-UHFFFAOYSA-N 0 0 457.575 1.558 50 30 JDEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCN(C(=O)CN3CCOCC3)CC2)c1C#N ZINC000096887447 569743486 /nfs/dbraw/zinc/74/34/86/569743486.db2.gz FKHCAWMKNUVJMB-UHFFFAOYSA-N 0 0 478.597 1.440 50 30 JDEARN COc1ccc(/C=N/[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(C)=O)cc1 ZINC000100186488 569754994 /nfs/dbraw/zinc/75/49/94/569754994.db2.gz BPVDJXUNJWJXMH-QQHOCJBTSA-N 0 0 465.455 1.197 50 30 JDEARN C=Cn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C(\C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000100418119 569759825 /nfs/dbraw/zinc/75/98/25/569759825.db2.gz JDVGNPQKZGIEJY-CVJNMRINSA-N 0 0 452.513 1.982 50 30 JDEARN C=CCNC(=S)N1CCN(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)CC1 ZINC000100641919 569766052 /nfs/dbraw/zinc/76/60/52/569766052.db2.gz FUDYDJSCZXUGIO-XDJHFCHBSA-N 0 0 457.560 1.469 50 30 JDEARN C=CCN1c2ccccc2C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C/C=C(/C)Cl)C1=O ZINC000100678040 569766797 /nfs/dbraw/zinc/76/67/97/569766797.db2.gz KAHJPHMOCXHUMP-RGWGXXCGSA-N 0 0 453.890 1.915 50 30 JDEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100874747 569773525 /nfs/dbraw/zinc/77/35/25/569773525.db2.gz QCBLXJAWVNGLFD-LNVKXUELSA-N 0 0 470.532 1.931 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000036395426 569774867 /nfs/dbraw/zinc/77/48/67/569774867.db2.gz AVPCVDNDSDQLHD-SFHVURJKSA-N 0 0 485.497 1.045 50 30 JDEARN N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1Cl ZINC000036408698 569775550 /nfs/dbraw/zinc/77/55/50/569775550.db2.gz WVRNMJIQVWNQGO-UHFFFAOYSA-N 0 0 476.942 1.928 50 30 JDEARN COC(=O)C1=C2[C@@H](C(=O)OC)[C@H]3CCC/C=C\CCC[C@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC000101142016 569784243 /nfs/dbraw/zinc/78/42/43/569784243.db2.gz RZOZMJONICXLAC-KVCPMMMOSA-N 0 0 462.495 1.933 50 30 JDEARN COC(=O)C1=C2[C@@H](C(=O)OC)[C@@H]3CCC/C=C\CCC[C@@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC000101142010 569784289 /nfs/dbraw/zinc/78/42/89/569784289.db2.gz RZOZMJONICXLAC-ONYRSBOOSA-N 0 0 462.495 1.933 50 30 JDEARN COC(=O)[C@@H]1C(=O)C(=CN[C@@H](C)C[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000102114248 569809811 /nfs/dbraw/zinc/80/98/11/569809811.db2.gz ALRYJPRJFPKDTE-UQBKBQORSA-N 0 0 490.553 1.037 50 30 biogenic JDEARN Cn1cc(S(=O)(=O)N2CCN(CC(=O)/C=C3\N(C)c4ccccc4C3(C)C)CC2)cc1C(N)=O ZINC000045620710 569839933 /nfs/dbraw/zinc/83/99/33/569839933.db2.gz GIXILLXILOZBEZ-XKZIYDEJSA-N 0 0 485.610 1.311 50 30 JDEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000046021950 569842383 /nfs/dbraw/zinc/84/23/83/569842383.db2.gz UHDUHPSKTKQKPZ-UHFFFAOYSA-N 0 0 461.563 1.056 50 30 JDEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(CC(=O)N3CCOCC3)CC2)c1 ZINC000046021869 569842408 /nfs/dbraw/zinc/84/24/08/569842408.db2.gz UGFQQHIWFWQJAH-UHFFFAOYSA-N 0 0 465.554 1.829 50 30 JDEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(CC(=O)N3CCOCC3)CC2)c1 ZINC000046022080 569842541 /nfs/dbraw/zinc/84/25/41/569842541.db2.gz LHYNZTZCYIVGBV-UHFFFAOYSA-N 0 0 495.580 1.838 50 30 JDEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)cc1OC ZINC000046134964 569845134 /nfs/dbraw/zinc/84/51/34/569845134.db2.gz OSIYENLDJTUBNK-UHFFFAOYSA-N 0 0 456.499 1.963 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3Cl)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000107234736 569856388 /nfs/dbraw/zinc/85/63/88/569856388.db2.gz WKQFTLXXLXIFEN-YEEYNWEUSA-N 0 0 482.928 1.973 50 30 JDEARN CC(C)OC(=O)[C@@H]1[C@H](c2ccccc2C(F)(F)F)[C@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12 ZINC000108519857 569859557 /nfs/dbraw/zinc/85/95/57/569859557.db2.gz GHQFWLOSZZWTAP-NWZZKEMCSA-N 0 0 462.428 1.728 50 30 JDEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169682007 569871018 /nfs/dbraw/zinc/87/10/18/569871018.db2.gz VBQQBJDFTNRNPC-ICSRJNTNSA-N 0 0 466.504 1.529 50 30 JDEARN COc1ccc(-c2csc(C3=C(N)N(CCS(=O)(=O)N4CCSCC4)CC3=O)n2)cc1 ZINC000218596539 569883551 /nfs/dbraw/zinc/88/35/51/569883551.db2.gz TVAHPCQCYVUHPA-UHFFFAOYSA-N 0 0 480.637 1.709 50 30 JDEARN COC(=O)[C@@H]1[C@H]2C=C[C@H]([C@H]3[C@@H]2C[C@@H]3OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1C(=O)OC ZINC000239339183 570051063 /nfs/dbraw/zinc/05/10/63/570051063.db2.gz LUMVDPGNXAUSDM-NBPHDZRCSA-N 0 0 451.453 1.699 50 30 JDEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCN3CCOCC3)[C@H]2C1 ZINC000247693437 570068870 /nfs/dbraw/zinc/06/88/70/570068870.db2.gz XXARNUCYEYTCSU-WIOPSUGQSA-N 0 0 490.564 1.782 50 30 JDEARN CC(=O)OCC(=O)[C@]1(O)[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](OC(C)=O)C[C@@]21C ZINC000252394319 570080079 /nfs/dbraw/zinc/08/00/79/570080079.db2.gz GUCAKFHFJFTIBZ-LGSPNWLOSA-N 0 0 478.513 1.762 50 30 JDEARN Cc1nnc(N=NCc2cc(I)cc(I)c2O)n1N ZINC000252592275 570084149 /nfs/dbraw/zinc/08/41/49/570084149.db2.gz BENWCKGSEVHTFY-UHFFFAOYSA-N 0 0 484.039 1.661 50 30 JDEARN Ic1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000252617361 570086792 /nfs/dbraw/zinc/08/67/92/570086792.db2.gz KRDASABWKNTXOC-UHFFFAOYSA-N 0 0 495.325 1.595 50 30 JDEARN COc1ccc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252623261 570087706 /nfs/dbraw/zinc/08/77/06/570087706.db2.gz ONLLXFZOOZZCBF-UHFFFAOYSA-N 0 0 478.351 1.762 50 30 JDEARN C=CCOc1c(I)cc(I)cc1C=Nn1nnnc1N ZINC000252625669 570088372 /nfs/dbraw/zinc/08/83/72/570088372.db2.gz QORZKHYNNUBYSV-UHFFFAOYSA-N 0 0 496.050 1.912 50 30 JDEARN C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NCCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253487464 570099847 /nfs/dbraw/zinc/09/98/47/570099847.db2.gz KRTLUNZEHYQHDL-IGZGWVPVSA-N 0 0 462.587 1.267 50 30 JDEARN C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/NCCO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253502141 570102577 /nfs/dbraw/zinc/10/25/77/570102577.db2.gz KRTLUNZEHYQHDL-OQAGJGSCSA-N 0 0 462.587 1.267 50 30 JDEARN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 ZINC000257347638 570152158 /nfs/dbraw/zinc/15/21/58/570152158.db2.gz NOBJEVPZRDRSTC-NVLJRBADSA-N 0 0 463.508 1.615 50 30 JDEARN C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O ZINC000257356612 570153550 /nfs/dbraw/zinc/15/35/50/570153550.db2.gz JIVIIFWTEUUGLE-XUZCLIHGSA-N 0 0 458.548 1.858 50 30 JDEARN CC(=O)OCC(=O)[C@]1(O)[C@H](OC(C)=O)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C ZINC000257358908 570153779 /nfs/dbraw/zinc/15/37/79/570153779.db2.gz XDZRYSBQKQXWMD-AKUCTZEXSA-N 0 0 460.523 1.670 50 30 JDEARN CC(=O)N[C@]12[C@H](O)C[C@]3(C)[C@H](CC[C@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@]12C ZINC000257359392 570153804 /nfs/dbraw/zinc/15/38/04/570153804.db2.gz ZYPWPVBMSZJKQO-GGPNUEKVSA-N 0 0 461.555 1.611 50 30 JDEARN Cc1ccccc1-c1noc(CN2CCN(C(=O)NC[C@H]([C@@H]3CCOC3)N3CCOCC3)CC2)n1 ZINC000328590322 570178980 /nfs/dbraw/zinc/17/89/80/570178980.db2.gz JPCVLOJKHZJIAL-IFMALSPDSA-N 0 0 484.601 1.814 50 30 JDEARN N#Cc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003232756 194246230 /nfs/dbraw/zinc/24/62/30/194246230.db2.gz CMEKFNOKRAQFCO-JXMROGBWSA-N 0 0 455.492 1.774 50 30 JDEARN N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1 ZINC000003301907 194272780 /nfs/dbraw/zinc/27/27/80/194272780.db2.gz GZLVSOKXXNTLKR-UHFFFAOYSA-N 0 0 457.508 1.811 50 30 JDEARN O=C1C(=O)N(Cc2ccccc2)[C@]23C1=C(c1ccc(F)cc1)O[C@@]2(O)c1ccccc1C3(O)O ZINC000003624878 194343104 /nfs/dbraw/zinc/34/31/04/194343104.db2.gz XINAIGCVRKMTTL-AHWVRZQESA-N 0 0 459.429 1.914 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](OC(C)=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000003875441 194365730 /nfs/dbraw/zinc/36/57/30/194365730.db2.gz XGMPVBXKDAHORN-RBWIMXSLSA-N 0 0 478.513 1.762 50 30 biogenic,in-man JDEARN CCOC(=O)N1CCN(C(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000004057352 194373236 /nfs/dbraw/zinc/37/32/36/194373236.db2.gz ORQIWOLUGMYEPN-CVEARBPZSA-N 0 0 452.558 1.090 50 30 JDEARN CCOC(=O)N1CCN(C(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000004057353 194373268 /nfs/dbraw/zinc/37/32/68/194373268.db2.gz ORQIWOLUGMYEPN-HOTGVXAUSA-N 0 0 452.558 1.090 50 30 JDEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000004110973 194379445 /nfs/dbraw/zinc/37/94/45/194379445.db2.gz GLDFXNNLPBTTEO-DEOSSOPVSA-N 0 0 454.479 1.851 50 30 JDEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000004112097 194379668 /nfs/dbraw/zinc/37/96/68/194379668.db2.gz YSZIORSFKIROOA-DEOSSOPVSA-N 0 0 454.479 1.995 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1 ZINC000005360528 194404891 /nfs/dbraw/zinc/40/48/91/194404891.db2.gz NLBSMPGUMUHSFY-WUERFNLMSA-N 0 0 492.536 1.637 50 30 JDEARN CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)c1ccc(C#N)cc1 ZINC000009127567 194554435 /nfs/dbraw/zinc/55/44/35/194554435.db2.gz AJOQMTRUCZUGAN-UHFFFAOYSA-N 0 0 476.942 1.943 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000009245414 194630946 /nfs/dbraw/zinc/63/09/46/194630946.db2.gz PDHCSRIGJQJOAG-FQEVSTJZSA-N 0 0 452.536 1.440 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)cc1 ZINC000009728129 194925682 /nfs/dbraw/zinc/92/56/82/194925682.db2.gz WZWWHDWKPXYWFI-GOSISDBHSA-N 0 0 496.545 1.215 50 30 JDEARN Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000009860725 195001247 /nfs/dbraw/zinc/00/12/47/195001247.db2.gz UDJSATOHPPBARG-MSOLQXFVSA-N 0 0 472.596 1.237 50 30 JDEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012632662 195064578 /nfs/dbraw/zinc/06/45/78/195064578.db2.gz TZEYVWSGRYKHPE-FQEVSTJZSA-N 0 0 469.519 1.911 50 30 JDEARN COc1ccc(CCNC(=O)/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000012662235 195081656 /nfs/dbraw/zinc/08/16/56/195081656.db2.gz YBHRZTOJJKFLEW-IQFHQVDXSA-N 0 0 459.506 1.617 50 30 biogenic JDEARN CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)n2C ZINC000012696711 195090279 /nfs/dbraw/zinc/09/02/79/195090279.db2.gz SVIPLPGVEXAHFS-UHFFFAOYSA-N 0 0 494.621 1.972 50 30 JDEARN CCc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020646417 195195418 /nfs/dbraw/zinc/19/54/18/195195418.db2.gz XPVVVRFZSJXPBR-UHFFFAOYSA-N 0 0 451.527 1.925 50 30 JDEARN COCCNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020649972 195195599 /nfs/dbraw/zinc/19/55/99/195195599.db2.gz RKAJXGHWMATLIR-UHFFFAOYSA-N 0 0 467.526 1.476 50 30 JDEARN C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020649511 195195682 /nfs/dbraw/zinc/19/56/82/195195682.db2.gz BJTCHWYGAKKJAU-OAHLLOKOSA-N 0 0 467.526 1.210 50 30 JDEARN CCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)c2)CC1 ZINC000021354400 195297300 /nfs/dbraw/zinc/29/73/00/195297300.db2.gz DYCKWZLAPXMGGD-UHFFFAOYSA-N 0 0 465.510 1.890 50 30 JDEARN C[C@]1(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCS(=O)(=O)C1 ZINC000061695604 195416207 /nfs/dbraw/zinc/41/62/07/195416207.db2.gz PBCOYPZGAODQFZ-NRFANRHFSA-N 0 0 479.990 1.542 50 30 JDEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102553307 130204635 /nfs/dbraw/zinc/20/46/35/130204635.db2.gz UPIWUONHDMTUHS-LFVOPCPISA-N 0 0 470.434 1.812 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1 ZINC000102593218 130218994 /nfs/dbraw/zinc/21/89/94/130218994.db2.gz PJPWVNXMYORYHN-WOOAAIBNSA-N 0 0 460.508 1.711 50 30 JDEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102749017 130289109 /nfs/dbraw/zinc/28/91/09/130289109.db2.gz PMNXQTBMQQDHHQ-NHFXJNLRSA-N 0 0 451.479 1.622 50 30 JDEARN Cc1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1C ZINC000102765810 130294765 /nfs/dbraw/zinc/29/47/65/130294765.db2.gz JMISXQADVHEPBO-GFMRDNFCSA-N 0 0 487.607 1.991 50 30 JDEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1 ZINC000102862324 130334559 /nfs/dbraw/zinc/33/45/59/130334559.db2.gz LTLZMIJIXFKWNL-JBCNATCCSA-N 0 0 486.546 1.776 50 30 JDEARN COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1 ZINC000102862326 130334588 /nfs/dbraw/zinc/33/45/88/130334588.db2.gz LTLZMIJIXFKWNL-MRJHHRETSA-N 0 0 486.546 1.776 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000102893241 130375260 /nfs/dbraw/zinc/37/52/60/130375260.db2.gz BDEGIQXIQSNCKW-GHNGSUTGSA-N 0 0 457.395 1.934 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102894347 130376869 /nfs/dbraw/zinc/37/68/69/130376869.db2.gz YRTFVSJHWLEEHU-SELCWUDQSA-N 0 0 457.395 1.934 50 30 JDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1 ZINC000102895465 130377272 /nfs/dbraw/zinc/37/72/72/130377272.db2.gz ZOCYQXKFKRRVGY-BOAGOGTPSA-N 0 0 451.479 1.473 50 30 JDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1 ZINC000102895462 130377301 /nfs/dbraw/zinc/37/73/01/130377301.db2.gz ZOCYQXKFKRRVGY-ICDFRGRZSA-N 0 0 451.479 1.473 50 30 JDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc(O)cc1 ZINC000019720152 518467641 /nfs/dbraw/zinc/46/76/41/518467641.db2.gz HVZBGMGPYXHJOE-OXVLKEGXSA-N 0 0 464.482 1.405 50 30 JDEARN C=CCN(Cc1ccc(Br)s1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000009468511 518775924 /nfs/dbraw/zinc/77/59/24/518775924.db2.gz SWPQZFDPGJLASY-UHFFFAOYSA-N 0 0 452.334 1.473 50 30 JDEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCNC2=O)c1 ZINC000021464298 518822290 /nfs/dbraw/zinc/82/22/90/518822290.db2.gz LUDSGVKMWTVBBL-UHFFFAOYSA-N 0 0 473.507 1.785 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC(C(=O)OCC)CC3)C2)[C@H](c2cccc(F)c2)NC1=O ZINC000035969070 518854260 /nfs/dbraw/zinc/85/42/60/518854260.db2.gz OYEAWIOOUCOWAK-QFIPXVFZSA-N 0 0 484.528 1.976 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCN(C(C)=O)CC3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000035965374 518854682 /nfs/dbraw/zinc/85/46/82/518854682.db2.gz XCMYUKFQBIUTFV-OAQYLSRUSA-N 0 0 471.945 1.379 50 30 JDEARN C=CCN1C2=C(C(=O)N(CCCN3CCOCC3)C2)[C@H](c2cc(OC)ccc2OC)NC1=O ZINC000035834633 518855661 /nfs/dbraw/zinc/85/56/61/518855661.db2.gz JQTDCRSTMHTNSP-QFIPXVFZSA-N 0 0 456.543 1.775 50 30 JDEARN C=CCN1C[C@@H](C(=O)N2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCc3ccncc3)C2)CC1=O ZINC000014535262 518871271 /nfs/dbraw/zinc/87/12/71/518871271.db2.gz DKXNCLKDIRSURK-UPVQGACJSA-N 0 0 492.576 1.881 50 30 JDEARN C=CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@H]12 ZINC000035871995 518931440 /nfs/dbraw/zinc/93/14/40/518931440.db2.gz VBQQBJDFTNRNPC-AZUAARDMSA-N 0 0 466.504 1.529 50 30 JDEARN C=CCOC[C@H](O)CN(CCCOC)Cc1nc(=O)c2c(CC)c(C(=O)OC)sc2[nH]1 ZINC000036207329 518992395 /nfs/dbraw/zinc/99/23/95/518992395.db2.gz LABXLLFBWYOUQX-CQSZACIVSA-N 0 0 453.561 1.736 50 30 JDEARN C=CCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC(N)=O)C4=O)c(=O)n3n2)cc1 ZINC000016736640 519008970 /nfs/dbraw/zinc/00/89/70/519008970.db2.gz AKPOWWUGJYMAFE-HNENSFHCSA-N 0 0 459.487 1.133 50 30 JDEARN C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3sc(=O)[nH]c3C)CC2)cc1OC ZINC000014850122 519026217 /nfs/dbraw/zinc/02/62/17/519026217.db2.gz NARICMKXWHKPLH-UHFFFAOYSA-N 0 0 453.542 1.465 50 30 JDEARN C=CCSc1ccccc1NC(=O)CN1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000026191658 519077886 /nfs/dbraw/zinc/07/78/86/519077886.db2.gz BGSQWLOHONYAPP-QZTJIDSGSA-N 0 0 468.645 1.875 50 30 JDEARN C=CCn1c(=O)c(=O)n(CCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000033272477 519151593 /nfs/dbraw/zinc/15/15/93/519151593.db2.gz KXAKDDMRDVHVHV-UHFFFAOYSA-N 0 0 479.556 1.817 50 30 JDEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000021655880 519162655 /nfs/dbraw/zinc/16/26/55/519162655.db2.gz WPTKJLJJIUNKBT-UHFFFAOYSA-N 0 0 471.539 1.697 50 30 JDEARN C=CCn1c(NN=C2c3cc(Br)ccc3NC2=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000009057697 519195512 /nfs/dbraw/zinc/19/55/12/519195512.db2.gz OPZVDPNDRCGKJZ-UHFFFAOYSA-N 0 0 458.276 1.151 50 30 JDEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCN3CCOCC3)cc2)c(=O)c1=O ZINC000033272734 519266147 /nfs/dbraw/zinc/26/61/47/519266147.db2.gz QJAZNSMYSGFIGV-UHFFFAOYSA-N 0 0 462.550 1.850 50 30 JDEARN CC(=O)ON=C1c2cc(S(=O)(=O)N(C)C)ccc2-c2ccc(S(=O)(=O)N(C)C)cc21 ZINC000001208943 519756793 /nfs/dbraw/zinc/75/67/93/519756793.db2.gz BSGUWRCROAZYJE-UHFFFAOYSA-N 0 0 451.526 1.483 50 30 JDEARN CC(C)OC[C@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008661019 519774451 /nfs/dbraw/zinc/77/44/51/519774451.db2.gz DSOLXPZCKFHZSH-YYBSAPHASA-N 0 0 479.335 1.418 50 30 JDEARN CCOC(=O)/C(C#N)=c1/s/c(=C/c2cc(OC)c(OC)c(OC)c2)c(=O)n1-c1ccccc1 ZINC000008756029 520399011 /nfs/dbraw/zinc/39/90/11/520399011.db2.gz XWLWJAXDZOQGFE-JVBZFUELSA-N 0 0 466.515 1.991 50 30 JDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(OC)cc3)sc2=C(C#N)[C@H]1c1ccc(OC)cc1 ZINC000002271423 520532219 /nfs/dbraw/zinc/53/22/19/520532219.db2.gz KEHKNMMCHXKGDW-DMMSUNFISA-N 0 0 489.553 1.918 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000012419989 520558517 /nfs/dbraw/zinc/55/85/17/520558517.db2.gz XATZOOSJXQMREC-GGAORHGYSA-N 0 0 452.419 1.283 50 30 JDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000003624828 520559038 /nfs/dbraw/zinc/55/90/38/520559038.db2.gz AUSJFHHQBHKPTJ-UKILVPOCSA-N 0 0 467.474 1.392 50 30 JDEARN CCOC(=O)CN1c2ccccc2[C@]2(C1=O)C(C(=O)OC)=C(N)OC1=C2C(=O)CC(C)(C)C1 ZINC000009695239 520780681 /nfs/dbraw/zinc/78/06/81/520780681.db2.gz WQPYKCDVDRADNG-XMMPIXPASA-N 0 0 454.479 1.851 50 30 JDEARN CCCCc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095477816 521311136 /nfs/dbraw/zinc/31/11/36/521311136.db2.gz UNDKFJVIXBIHRG-UHFFFAOYSA-N 0 0 469.586 1.655 50 30 JDEARN CCCCn1c2nc(COC(=O)C=Cc3ccc(OCC#N)c(OC)c3)n(C)c2c(=O)[nH]c1=O ZINC000009669652 521376900 /nfs/dbraw/zinc/37/69/00/521376900.db2.gz RMHLKFNXNNAGJY-VQHVLOKHSA-N 0 0 467.482 1.891 50 30 JDEARN CCCn1c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023149718 521630433 /nfs/dbraw/zinc/63/04/33/521630433.db2.gz BGLLCNKFMBMMSR-UHFFFAOYSA-N 0 0 456.528 1.275 50 30 JDEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000021047195 521677994 /nfs/dbraw/zinc/67/79/94/521677994.db2.gz UWVRIIXFBGZUMP-UHFFFAOYSA-N 0 0 461.563 1.056 50 30 JDEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000009329366 521731108 /nfs/dbraw/zinc/73/11/08/521731108.db2.gz JUTOCFPSMFNQMK-IFDPLDCXSA-N 0 0 465.506 1.863 50 30 JDEARN CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1 ZINC000016806204 521995460 /nfs/dbraw/zinc/99/54/60/521995460.db2.gz QPMAAEBSNMXOFZ-JOCHJYFZSA-N 0 0 499.589 1.847 50 30 JDEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1OC ZINC000009296495 521996567 /nfs/dbraw/zinc/99/65/67/521996567.db2.gz JBRKGAIVRLOFRY-HYARGMPZSA-N 0 0 459.507 1.017 50 30 JDEARN COc1cc(/C=c2\c(N)c(C#N)n3c2=C(C#N)S[C@H](c2ccc(O)c(OC)c2)C3=O)ccc1O ZINC000016399674 522013793 /nfs/dbraw/zinc/01/37/93/522013793.db2.gz LMSSDDKBFMDQHC-WYIJSASQSA-N 0 0 474.498 1.959 50 30 JDEARN CN(CC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000022968582 522497210 /nfs/dbraw/zinc/49/72/10/522497210.db2.gz SMRJRPAEXIQHKB-MRXNPFEDSA-N 0 0 493.611 1.671 50 30 JDEARN COC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@@H]1c1ccccc1 ZINC000002058643 522873236 /nfs/dbraw/zinc/87/32/36/522873236.db2.gz ATTKTZOUJMDRAQ-GOBJLOIFSA-N 0 0 489.509 1.603 50 30 JDEARN CCn1c2ccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2[nH]c(=O)c1=O ZINC000036441020 523261990 /nfs/dbraw/zinc/26/19/90/523261990.db2.gz WCTWPDUXTFILNX-UHFFFAOYSA-N 0 0 455.496 1.433 50 30 JDEARN COS(=O)(=O)c1cc([N+](=O)[O-])ccc1C#Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)OC ZINC000002810150 523308509 /nfs/dbraw/zinc/30/85/09/523308509.db2.gz LDSMNYOUYAPVLO-UHFFFAOYSA-N 0 0 456.410 1.573 50 30 JDEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1 ZINC000009849172 523363505 /nfs/dbraw/zinc/36/35/05/523363505.db2.gz UFVGDHVSQWVJMR-HUSFYUSLSA-N 0 0 458.519 1.064 50 30 JDEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 ZINC000013510160 523364737 /nfs/dbraw/zinc/36/47/37/523364737.db2.gz OEBSEYZMZSBSPO-VSWHYLHOSA-N 0 0 478.509 1.708 50 30 JDEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000005295552 523365118 /nfs/dbraw/zinc/36/51/18/523365118.db2.gz OEBSEYZMZSBSPO-IZGWQLHLSA-N 0 0 478.509 1.708 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000013230589 523450460 /nfs/dbraw/zinc/45/04/60/523450460.db2.gz AAIRMPZFFMRCRI-SOAGAIGUSA-N 0 0 464.482 1.318 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@]12c1ccccc1N(C)C2=O ZINC000009281685 523794802 /nfs/dbraw/zinc/79/48/02/523794802.db2.gz LPQMYFFBHXMXOV-XMMPIXPASA-N 0 0 450.447 1.813 50 30 JDEARN COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1OC ZINC000003624871 523871808 /nfs/dbraw/zinc/87/18/08/523871808.db2.gz HIBCBSSMBPASHF-ZCYQVOJMSA-N 0 0 467.474 1.248 50 30 JDEARN COc1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1 ZINC000003037165 524663858 /nfs/dbraw/zinc/66/38/58/524663858.db2.gz PZJJUPSAYSIIJR-NMWGTECJSA-N 0 0 489.579 1.383 50 30 JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000008661036 524967255 /nfs/dbraw/zinc/96/72/55/524967255.db2.gz SMENKUBFMQGWFI-GDQCRLHRSA-N 0 0 478.509 1.328 50 30 JDEARN COc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295679 524967396 /nfs/dbraw/zinc/96/73/96/524967396.db2.gz VOTSBGBCVSYZRX-IZGWQLHLSA-N 0 0 478.509 1.708 50 30 JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009282408 524972766 /nfs/dbraw/zinc/97/27/66/524972766.db2.gz AJYUEWOSWQBZGE-FVWOBLMASA-N 0 0 482.472 1.457 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009144921 525314787 /nfs/dbraw/zinc/31/47/87/525314787.db2.gz CLVATPIKKWUNFN-SCWWFSKWSA-N 0 0 493.480 1.526 50 30 JDEARN Cc1ccc(Nc2nc(N)nc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n2)cc1 ZINC000023865322 525327015 /nfs/dbraw/zinc/32/70/15/525327015.db2.gz LGOSKHMTAXDDBE-UHFFFAOYSA-N 0 0 464.555 1.884 50 30 JDEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)OCC(=O)Nc3cccc(C#N)c3)CC2)cc1 ZINC000004195389 525539989 /nfs/dbraw/zinc/53/99/89/525539989.db2.gz HEBZWYLPLRFYEB-UHFFFAOYSA-N 0 0 498.561 1.662 50 30 JDEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCN(CC(=O)NC3CC3)CC2)c1C#N ZINC000022787938 525678951 /nfs/dbraw/zinc/67/89/51/525678951.db2.gz BAKCJHPZFIRXLK-UHFFFAOYSA-N 0 0 452.534 1.940 50 30 JDEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)c1O ZINC000009109226 525772678 /nfs/dbraw/zinc/77/26/78/525772678.db2.gz ARTBWLPKIKLIHQ-SWKNLOBNSA-N 0 0 480.481 1.023 50 30 JDEARN Cc1ccc(/C(=N/CS(=O)(=O)c2ccccc2)NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000012080519 525939771 /nfs/dbraw/zinc/93/97/71/525939771.db2.gz VIIGSMNYWQYNOT-KRWDZBQOSA-N 0 0 465.622 1.824 50 30 JDEARN Cc1ccc(/C=C\S(=O)(=O)NCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1 ZINC000033499300 525963754 /nfs/dbraw/zinc/96/37/54/525963754.db2.gz CVGREIWGMAREBQ-RAXLEYEMSA-N 0 0 452.492 1.862 50 30 JDEARN C[C@@H](Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)C(=O)NC1(C#N)CCCCC1 ZINC000034892478 525988896 /nfs/dbraw/zinc/98/88/96/525988896.db2.gz ONTVEQKHCJMMAA-MRXNPFEDSA-N 0 0 451.618 1.841 50 30 JDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000016735230 526022531 /nfs/dbraw/zinc/02/25/31/526022531.db2.gz AVGCKLIJAQWSSU-OAQYLSRUSA-N 0 0 469.494 1.363 50 30 JDEARN Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000009860727 526117251 /nfs/dbraw/zinc/11/72/51/526117251.db2.gz UDJSATOHPPBARG-QZTJIDSGSA-N 0 0 472.596 1.237 50 30 JDEARN Cc1nn2c(nc(-c3ccccc3)c2/C=c2\s/c(=C(\C#N)C(N)=O)n(-c3ccccc3)c2=O)s1 ZINC000025179704 526310343 /nfs/dbraw/zinc/31/03/43/526310343.db2.gz LBXUXKZZTJKHQF-OVYIDXNKSA-N 0 0 484.566 1.967 50 30 JDEARN N#CC(CCS(=O)(=O)Oc1ccccc1)(CCS(=O)(=O)Oc1ccccc1)C(N)=O ZINC000003121688 526429800 /nfs/dbraw/zinc/42/98/00/526429800.db2.gz IYEKFSBFWPVIKU-UHFFFAOYSA-N 0 0 452.510 1.579 50 30 JDEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000011617331 526455793 /nfs/dbraw/zinc/45/57/93/526455793.db2.gz VMBKKHQLPHYJJH-UHFFFAOYSA-N 0 0 461.525 1.404 50 30 JDEARN N#CCSc1nc2ccsc2c(=O)n1CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000002932769 526479204 /nfs/dbraw/zinc/47/92/04/526479204.db2.gz ZEBXILIIPXNMQG-UHFFFAOYSA-N 0 0 491.620 1.860 50 30 JDEARN N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000022798810 526487879 /nfs/dbraw/zinc/48/78/79/526487879.db2.gz WDQIYJLJSXMGMY-GOSISDBHSA-N 0 0 483.619 1.953 50 30 JDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000012506369 526526479 /nfs/dbraw/zinc/52/64/79/526526479.db2.gz HHJOCCQGWWIYSW-SFHVURJKSA-N 0 0 494.581 1.649 50 30 JDEARN N#Cc1ccc(CN2CCN(CC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022799479 526613699 /nfs/dbraw/zinc/61/36/99/526613699.db2.gz FTXWZCXXLCJOAQ-QHCPKHFHSA-N 0 0 452.580 1.896 50 30 JDEARN N#Cc1ccsc1NC(=O)COC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 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/nfs/dbraw/zinc/37/45/89/527374589.db2.gz SAEGNONRRDBJHA-NXVVXOECSA-N 0 0 472.482 1.985 50 30 JDEARN Nc1ncnc2c1nc(N=NCc1ccc(OCc3ccccc3)cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008637260 527574842 /nfs/dbraw/zinc/57/48/42/527574842.db2.gz GWQIOASEJRELEB-KUFSOQGUSA-N 0 0 491.508 1.045 50 30 JDEARN Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000002211248 554095411 /nfs/dbraw/zinc/09/54/11/554095411.db2.gz WOCIYNQMOBUIEN-UHFFFAOYSA-N 0 0 458.525 1.739 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc(OC)c3)sc2=C(C#N)[C@H]1c1cccc(OC)c1 ZINC000002371963 554170962 /nfs/dbraw/zinc/17/09/62/554170962.db2.gz DGJJVPDAUMSKCZ-DEWISIQVSA-N 0 0 475.526 1.528 50 30 JDEARN CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1 ZINC000002431453 554205159 /nfs/dbraw/zinc/20/51/59/554205159.db2.gz NWFBGJAKJFGBTC-YVTGISGXSA-N 0 0 461.543 1.660 50 30 JDEARN CNNC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)=C(C(=O)OC)c1nc2cc([N+](=O)[O-])ccc2[nH]c1=O ZINC000005316612 554488214 /nfs/dbraw/zinc/48/82/14/554488214.db2.gz VUSFSZNEINHDKO-KAIAUPILSA-N 0 0 497.424 1.931 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NC(C)c2ccc(O)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360393 554488959 /nfs/dbraw/zinc/48/89/59/554488959.db2.gz RIFADZNWLMPNBH-AKALQGJJSA-N 0 0 492.536 1.724 50 30 JDEARN CN(CC(=O)ONC(=N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Br)cc1 ZINC000006574662 554551995 /nfs/dbraw/zinc/55/19/95/554551995.db2.gz GDQYGVVZOOMFFR-UHFFFAOYSA-N 0 0 471.289 1.842 50 30 JDEARN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1OC ZINC000006924691 554562239 /nfs/dbraw/zinc/56/22/39/554562239.db2.gz NTMUUSKZKTZLQW-HYARGMPZSA-N 0 0 459.507 1.017 50 30 JDEARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 ZINC000008757241 554659765 /nfs/dbraw/zinc/65/97/65/554659765.db2.gz USYONJFLDPBWHX-QHCPKHFHSA-N 0 0 483.550 1.994 50 30 JDEARN COC(=O)[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 ZINC000008789539 554681973 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C=C1C[S@](=O)[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000224699365 569953992 /nfs/dbraw/zinc/95/39/92/569953992.db2.gz HBKWKOGDTHDLLR-CEHUGVGESA-N 0 0 499.501 1.057 50 30 JDEARN C[C@H]1OC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000238808862 570046945 /nfs/dbraw/zinc/04/69/45/570046945.db2.gz DKBATNLWMJZUHQ-YCEMLVTESA-N 0 0 520.663 1.891 50 30 JDEARN CCCCCCCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O ZINC000239412319 570051698 /nfs/dbraw/zinc/05/16/98/570051698.db2.gz SOBYJNVPAZDYKQ-SGCGGLILSA-N 0 0 473.519 1.546 50 30 biogenic JDEARN O=C1c2ccccc2C(=O)C1=C1NCCN1CCCN1CCNC1=C1C(=O)c2ccccc2C1=O ZINC000252487306 570081868 /nfs/dbraw/zinc/08/18/68/570081868.db2.gz HTZCFMJJUOAMII-UHFFFAOYSA-N 0 0 468.513 1.769 50 30 JDEARN COc1cc(OC)c(OC)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252589652 570083941 /nfs/dbraw/zinc/08/39/41/570083941.db2.gz ALXFFTYJFGKSJZ-UHFFFAOYSA-N 0 0 459.507 1.017 50 30 JDEARN CCc1nnc(N=NCc2cc(I)cc(I)c2O)n1N ZINC000252598718 570084802 /nfs/dbraw/zinc/08/48/02/570084802.db2.gz DCQBLDVKGKUSCO-UHFFFAOYSA-N 0 0 498.066 1.915 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C ZINC000253501860 570102572 /nfs/dbraw/zinc/10/25/72/570102572.db2.gz GUCAKFHFJFTIBZ-STHCASDMSA-N 0 0 478.513 1.762 50 30 JDEARN COc1ccc(/C=N\[C@@H]2[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000254484175 570105795 /nfs/dbraw/zinc/10/57/95/570105795.db2.gz BPVDJXUNJWJXMH-JTLYXMEESA-N 0 0 465.455 1.197 50 30 JDEARN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O ZINC000257347582 570152188 /nfs/dbraw/zinc/15/21/88/570152188.db2.gz LPVHBCBYCLTQLX-RCTKEMKKSA-N 0 0 477.535 1.892 50 30 JDEARN CC(=O)N[C@]12[C@H](O)C[C@]3(C)[C@H](CC[C@]3(O)C(=O)COC(C)=O)[C@@H]1CCC1=CC(=O)CC[C@@]12C ZINC000257359394 570153836 /nfs/dbraw/zinc/15/38/36/570153836.db2.gz ZYPWPVBMSZJKQO-KNCMBPIMSA-N 0 0 461.555 1.611 50 30 JDEARN COC(=O)C1=C2[C@@H](C(=O)OC)[C@@H]3CCCC=CCCC[C@@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC001501069182 1069374131 /nfs/dbraw/zinc/37/41/31/1069374131.db2.gz RZOZMJONICXLAC-POHSJUGDSA-N 0 0 462.495 1.933 50 30 JDEARN COC(=O)C1=C2[C@@H](C(=O)OC)[C@@H]3CCCC=CCCC[C@H]3[C@]2(C(=O)OC)[C@@H](C(=O)OC)C1=O ZINC001501069183 1069374372 /nfs/dbraw/zinc/37/43/72/1069374372.db2.gz RZOZMJONICXLAC-RKLRIURISA-N 0 0 462.495 1.933 50 30 JDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc(OC)c3)sc2=C(C#N)[C@@H]1c1cccc(OC)c1 ZINC000001056455 194010861 /nfs/dbraw/zinc/01/08/61/194010861.db2.gz XPQDCDUXUZCAIJ-OCBOALCKSA-N 0 0 489.553 1.918 50 30 JDEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003402796 194313164 /nfs/dbraw/zinc/31/31/64/194313164.db2.gz JKOHUZIGJPAKPV-UHFFFAOYSA-N 0 0 456.528 1.306 50 30 JDEARN O=C1C(=O)N(Cc2ccccc2)[C@@]23C1=C(c1ccc(F)cc1)O[C@@]2(O)c1ccccc1C3(O)O ZINC000003624880 194343173 /nfs/dbraw/zinc/34/31/73/194343173.db2.gz XINAIGCVRKMTTL-RSXGOPAZSA-N 0 0 459.429 1.914 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000009256193 194640841 /nfs/dbraw/zinc/64/08/41/194640841.db2.gz IZXSNPVSCABDDW-GZTJUZNOSA-N 0 0 488.591 1.372 50 30 JDEARN COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 ZINC000009253988 194637729 /nfs/dbraw/zinc/63/77/29/194637729.db2.gz FCMTVUDLAFKADV-UHFFFAOYSA-N 0 0 459.462 1.727 50 30 JDEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000009595677 194794514 /nfs/dbraw/zinc/79/45/14/194794514.db2.gz ADOCVFJVRLOWKU-UHFFFAOYSA-N 0 0 469.889 1.657 50 30 JDEARN COc1ccc(C2=NN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)[C@H](c3ccco3)C2)cc1 ZINC000009743485 194937037 /nfs/dbraw/zinc/93/70/37/194937037.db2.gz NZUJSHPTZYTXDV-FQEVSTJZSA-N 0 0 459.462 1.807 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000009782172 194961138 /nfs/dbraw/zinc/96/11/38/194961138.db2.gz XIMRKSIREKLSPS-UHFFFAOYSA-N 0 0 496.998 1.413 50 30 JDEARN CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1=O ZINC000009911216 195021616 /nfs/dbraw/zinc/02/16/16/195021616.db2.gz YWBIOWNCLKUAFF-UHFFFAOYSA-N 0 0 473.555 1.413 50 30 JDEARN CCOc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012630653 195062507 /nfs/dbraw/zinc/06/25/07/195062507.db2.gz HWTPTTJKZGHLHV-UHFFFAOYSA-N 0 0 451.526 1.779 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)cc1 ZINC000012815755 195146797 /nfs/dbraw/zinc/14/67/97/195146797.db2.gz MJOIFBQYUOVLFG-LJQANCHMSA-N 0 0 456.549 1.894 50 30 JDEARN Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1C ZINC000012893684 195174430 /nfs/dbraw/zinc/17/44/30/195174430.db2.gz LHGZVXUTKNTIKB-UHFFFAOYSA-N 0 0 490.607 1.377 50 30 JDEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)N4CCOCC4)CC3)nc(-c3ccco3)c2CO1 ZINC000020646435 195195299 /nfs/dbraw/zinc/19/52/99/195195299.db2.gz AIVBMSLUGHMJNO-UHFFFAOYSA-N 0 0 479.537 1.572 50 30 JDEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(=O)NCCO)CC3)nc(-c3ccccc3)c2CO1 ZINC000020650195 195195672 /nfs/dbraw/zinc/19/56/72/195195672.db2.gz BKTAHYHPTHBEGB-UHFFFAOYSA-N 0 0 463.538 1.229 50 30 JDEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020649216 195195690 /nfs/dbraw/zinc/19/56/90/195195690.db2.gz HYHNFWMWMDDTIM-KRWDZBQOSA-N 0 0 469.586 1.872 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1OC ZINC000021185250 195291210 /nfs/dbraw/zinc/29/12/10/195291210.db2.gz OXGUXCIUOZXUOM-UHFFFAOYSA-N 0 0 451.526 1.271 50 30 JDEARN C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)c1 ZINC000058087495 195364467 /nfs/dbraw/zinc/36/44/67/195364467.db2.gz SMKOJEGLVTYKTL-UHFFFAOYSA-N 0 0 471.535 1.355 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102589166 130218395 /nfs/dbraw/zinc/21/83/95/130218395.db2.gz PMZOKMVHUDYXQA-YDJIHCHBSA-N 0 0 490.534 1.719 50 30 JDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1)c1ccc2c(c1)OCCO2 ZINC000102693325 130240282 /nfs/dbraw/zinc/24/02/82/130240282.db2.gz XHSJLCAJOQGOLQ-MOBKVPTQSA-N 0 0 465.506 1.997 50 30 JDEARN COc1ccccc1[C@@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1 ZINC000102743418 130286591 /nfs/dbraw/zinc/28/65/91/130286591.db2.gz GHZYWJCQHMIGIF-JBCNATCCSA-N 0 0 452.511 1.856 50 30 JDEARN COc1ccccc1[C@H]1C(C(=O)c2cnc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1 ZINC000102743415 130286669 /nfs/dbraw/zinc/28/66/69/130286669.db2.gz GHZYWJCQHMIGIF-MRJHHRETSA-N 0 0 452.511 1.856 50 30 JDEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCN1CCOCC1 ZINC000102748507 130288605 /nfs/dbraw/zinc/28/86/05/130288605.db2.gz OSVHHWVYBXRZIE-MRJHHRETSA-N 0 0 454.527 1.799 50 30 JDEARN COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102753892 130292194 /nfs/dbraw/zinc/29/21/94/130292194.db2.gz VRSBRULCZJSSCN-MRJHHRETSA-N 0 0 454.527 1.799 50 30 JDEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102868562 130341730 /nfs/dbraw/zinc/34/17/30/130341730.db2.gz HKRONLNGAMUMMI-WOOAAIBNSA-N 0 0 460.508 1.711 50 30 JDEARN COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000102896954 130378651 /nfs/dbraw/zinc/37/86/51/130378651.db2.gz ANTBJNTZJNUTCW-LFVOPCPISA-N 0 0 458.423 1.740 50 30 JDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 ZINC000016557412 518292234 /nfs/dbraw/zinc/29/22/34/518292234.db2.gz RXARVRYKXOSYSS-UHFFFAOYSA-N 0 0 482.518 1.191 50 30 JDEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c2cc1Cl ZINC000009134805 518610804 /nfs/dbraw/zinc/61/08/04/518610804.db2.gz CDSLBVCECKSKNB-HZPDHXFCSA-N 0 0 455.916 1.526 50 30 JDEARN C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)COC ZINC000036072974 518746864 /nfs/dbraw/zinc/74/68/64/518746864.db2.gz CIJATEOGOZICCU-UHFFFAOYSA-N 0 0 483.569 1.861 50 30 JDEARN C=CCN(c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)S(C)(=O)=O ZINC000009193423 518806451 /nfs/dbraw/zinc/80/64/51/518806451.db2.gz HDAKNVPUVWELTR-UHFFFAOYSA-N 0 0 463.581 1.785 50 30 JDEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC ZINC000001297053 518877087 /nfs/dbraw/zinc/87/70/87/518877087.db2.gz DYACJSMGPVPYRL-VWLOTQADSA-N 0 0 484.505 1.991 50 30 JDEARN C=CCNc1nc(C(=O)OCC(=O)N(CC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cs1 ZINC000009467932 518963184 /nfs/dbraw/zinc/96/31/84/518963184.db2.gz RSFZEFCLLYRLDJ-UHFFFAOYSA-N 0 0 484.538 1.431 50 30 JDEARN C=CCNc1nnc(SCC(=O)NCCNC(=O)CSc2nnc(NCC=C)s2)s1 ZINC000011393769 518966654 /nfs/dbraw/zinc/96/66/54/518966654.db2.gz PABBLXYUCYOQBL-UHFFFAOYSA-N 0 0 486.674 1.702 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)c1=O ZINC000009951506 519164475 /nfs/dbraw/zinc/16/44/75/519164475.db2.gz VGRATZANJPLACV-FQEVSTJZSA-N 0 0 475.505 1.823 50 30 JDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2sc(C(C)C)cc2C(=O)OCC)c1=O ZINC000009317789 519165287 /nfs/dbraw/zinc/16/52/87/519165287.db2.gz KPGJSOJMFSUTBB-UHFFFAOYSA-N 0 0 462.528 1.544 50 30 JDEARN C=CCn1c(N=NCc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009404926 519196097 /nfs/dbraw/zinc/19/60/97/519196097.db2.gz PABRJUUAHRWKMP-AWQFTUOYSA-N 0 0 463.292 1.542 50 30 JDEARN C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000009884149 519230910 /nfs/dbraw/zinc/23/09/10/519230910.db2.gz MFCWPYFRZUMTSQ-AWEZNQCLSA-N 0 0 463.585 1.905 50 30 JDEARN C=CCn1c(S[C@H]2CCCCNC2=O)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009758763 519260097 /nfs/dbraw/zinc/26/00/97/519260097.db2.gz WYBOGDYRHSKLPU-SFHVURJKSA-N 0 0 477.612 1.913 50 30 JDEARN CCCCN(C(=O)CSc1nc(N)cc(N)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000021866363 520344186 /nfs/dbraw/zinc/34/41/86/520344186.db2.gz KLVLJRYRQNPPRV-UHFFFAOYSA-N 0 0 494.581 1.524 50 30 JDEARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000023230834 520494350 /nfs/dbraw/zinc/49/43/50/520494350.db2.gz IXEHMSJGBYESGG-UHFFFAOYSA-N 0 0 455.467 1.934 50 30 JDEARN CCOC(=O)C1CCN(C(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 ZINC000009860426 520572803 /nfs/dbraw/zinc/57/28/03/520572803.db2.gz WLTQCVGMJFLDKJ-DLBZAZTESA-N 0 0 451.570 1.591 50 30 JDEARN CCOc1cc(C#N)c(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OCC ZINC000012411336 520651343 /nfs/dbraw/zinc/65/13/43/520651343.db2.gz ACZWVHILYUKAGR-UHFFFAOYSA-N 0 0 472.527 1.371 50 30 JDEARN CCOC(=O)N1CCC(N=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000008774659 520922090 /nfs/dbraw/zinc/92/20/90/520922090.db2.gz XAOUVNOSXLKQJY-UHFFFAOYSA-N 0 0 455.493 1.636 50 30 JDEARN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000023389224 521527527 /nfs/dbraw/zinc/52/75/27/521527527.db2.gz OLYAGKSHGPYGSL-FQEVSTJZSA-N 0 0 473.551 1.481 50 30 JDEARN CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1 ZINC000016806206 521995991 /nfs/dbraw/zinc/99/59/91/521995991.db2.gz QPMAAEBSNMXOFZ-QFIPXVFZSA-N 0 0 499.589 1.847 50 30 JDEARN CN(C)c1nc(N=NCc2ccccc2I)nc(N2CCOCC2)n1 ZINC000008872859 522328226 /nfs/dbraw/zinc/32/82/26/522328226.db2.gz YXLUDNBCBQKOCP-WOJGMQOQSA-N 0 0 453.288 1.825 50 30 JDEARN COC1=C(S[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O ZINC000012889127 522648981 /nfs/dbraw/zinc/64/89/81/522648981.db2.gz JDCNBMWDXWHBMP-NITZCXFCSA-N 0 0 478.475 1.808 50 30 biogenic JDEARN COC1CCC(/C=N\[C@@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]2OC(C)=O)CC1 ZINC000025663143 522668700 /nfs/dbraw/zinc/66/87/00/522668700.db2.gz PCWXJVVGLSBCLR-OQAWSNHYSA-N 0 0 471.503 1.346 50 30 JDEARN COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000009458675 522953425 /nfs/dbraw/zinc/95/34/25/522953425.db2.gz JBLCSSXKUZOUTF-IBGZPJMESA-N 0 0 458.423 1.896 50 30 JDEARN COC(=O)[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12 ZINC000008789540 523788065 /nfs/dbraw/zinc/78/80/65/523788065.db2.gz FWGVCVCJDQRSGJ-UVKSDDTFSA-N 0 0 460.523 1.528 50 30 biogenic JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295685 524972233 /nfs/dbraw/zinc/97/22/33/524972233.db2.gz VOTSBGBCVSYZRX-COXSBDCDSA-N 0 0 478.509 1.708 50 30 JDEARN COc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009358546 524973733 /nfs/dbraw/zinc/97/37/33/524973733.db2.gz VOTSBGBCVSYZRX-VSWHYLHOSA-N 0 0 478.509 1.708 50 30 biogenic JDEARN COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc(CC#N)cc3)CC2)cc1OC ZINC000022025355 525037579 /nfs/dbraw/zinc/03/75/79/525037579.db2.gz YJKBSRKLTUUFBO-LJQANCHMSA-N 0 0 475.567 1.516 50 30 JDEARN CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000009050078 525187048 /nfs/dbraw/zinc/18/70/48/525187048.db2.gz QJFKTCVCLPXZNQ-LJQANCHMSA-N 0 0 452.492 1.350 50 30 JDEARN CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1nc2ccccc2c(=O)n1CC#N ZINC000009050086 525189037 /nfs/dbraw/zinc/18/90/37/525189037.db2.gz QJFKTCVCLPXZNQ-IBGZPJMESA-N 0 0 452.492 1.350 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033567475 525314914 /nfs/dbraw/zinc/31/49/14/525314914.db2.gz CLVATPIKKWUNFN-BYRCZEICSA-N 0 0 493.480 1.526 50 30 JDEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360203 525315338 /nfs/dbraw/zinc/31/53/38/525315338.db2.gz LAPMQWVDGSNQKL-YTIGJDNKSA-N 0 0 478.509 1.334 50 30 JDEARN Cc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000010386294 525438268 /nfs/dbraw/zinc/43/82/68/525438268.db2.gz PQBBPSUHHQLNIC-LOLZCCBGSA-N 0 0 497.468 1.129 50 30 JDEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000022786408 525679132 /nfs/dbraw/zinc/67/91/32/525679132.db2.gz KQTQVCSCTYTKAO-FQEVSTJZSA-N 0 0 473.574 1.848 50 30 JDEARN C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000023408579 525893431 /nfs/dbraw/zinc/89/34/31/525893431.db2.gz VGWBFPFNBUYYCO-QHCPKHFHSA-N 0 0 497.533 1.018 50 30 JDEARN Cc1ccc(C(=NC(=S)N[C@@H]2CCS(=O)(=O)C2)NCS(=O)(=O)c2ccccc2)cc1 ZINC000006039270 525941577 /nfs/dbraw/zinc/94/15/77/525941577.db2.gz VIIGSMNYWQYNOT-QGZVFWFLSA-N 0 0 465.622 1.824 50 30 JDEARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1 ZINC000009442678 525957987 /nfs/dbraw/zinc/95/79/87/525957987.db2.gz CVGREIWGMAREBQ-JLHYYAGUSA-N 0 0 452.492 1.862 50 30 JDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)o1 ZINC000016735233 526024553 /nfs/dbraw/zinc/02/45/53/526024553.db2.gz AVGCKLIJAQWSSU-NRFANRHFSA-N 0 0 469.494 1.363 50 30 JDEARN C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000022810690 526158516 /nfs/dbraw/zinc/15/85/16/526158516.db2.gz BTIJFHPPNFEDRU-HXUWFJFHSA-N 0 0 497.621 1.724 50 30 JDEARN Oc1cc(O)c(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1Br ZINC000009057548 526334345 /nfs/dbraw/zinc/33/43/45/526334345.db2.gz GYPZRBWNQITGAZ-RGVLZGJSSA-N 0 0 480.323 1.165 50 30 JDEARN Oc1ccc(Br)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296508 526341092 /nfs/dbraw/zinc/34/10/92/526341092.db2.gz IXDISRVXXCZRGY-UDWIEESQSA-N 0 0 464.324 1.459 50 30 JDEARN Ic1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)o1 ZINC000015011946 526427337 /nfs/dbraw/zinc/42/73/37/526427337.db2.gz CWCAHEZZBUQXMR-WOJGMQOQSA-N 0 0 485.286 1.188 50 30 JDEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 ZINC000009427798 526456927 /nfs/dbraw/zinc/45/69/27/526456927.db2.gz PGOHATIVOGTPOK-UHFFFAOYSA-N 0 0 458.456 1.485 50 30 JDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cc1 ZINC000023328609 526462025 /nfs/dbraw/zinc/46/20/25/526462025.db2.gz XPDFMABJGSJGFE-UHFFFAOYSA-N 0 0 453.484 1.746 50 30 JDEARN N#Cc1c2c(sc1NC(=O)CN1CCN(Cc3cc(=O)n4ccsc4n3)CC1)CCC2 ZINC000022799963 526532439 /nfs/dbraw/zinc/53/24/39/526532439.db2.gz BCFKDCCLNXCQBE-UHFFFAOYSA-N 0 0 454.581 1.934 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 ZINC000028877033 526748485 /nfs/dbraw/zinc/74/84/85/526748485.db2.gz JPCTXAJFZDSWCR-UHFFFAOYSA-N 0 0 483.594 1.730 50 30 JDEARN O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035326406 526857837 /nfs/dbraw/zinc/85/78/37/526857837.db2.gz FESYLVJFCICESA-UHFFFAOYSA-N 0 0 483.550 1.653 50 30 JDEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000009282535 527119741 /nfs/dbraw/zinc/11/97/41/527119741.db2.gz ZSJPQPGQAQXMON-JKHIYUEESA-N 0 0 452.446 1.448 50 30 JDEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000016946036 527120427 /nfs/dbraw/zinc/12/04/27/527120427.db2.gz GQJJEPDLUKLMFT-BRUSPLQXSA-N 0 0 479.453 1.217 50 30 JDEARN O=C(Cn1nnc(COc2ccccc2)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035380079 527430303 /nfs/dbraw/zinc/43/03/03/527430303.db2.gz RVXYTGWCOWVUBQ-UHFFFAOYSA-N 0 0 455.500 1.361 50 30 JDEARN O=C(/C=C/N1CCC(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)CC1)C(F)(F)F ZINC000018466905 527597187 /nfs/dbraw/zinc/59/71/87/527597187.db2.gz RIGCIXCKXZHRSW-RUDMXATFSA-N 0 0 455.437 1.026 50 30 JDEARN CCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N\NC(=S)NN)C1=O ZINC000095851128 535857305 /nfs/dbraw/zinc/85/73/05/535857305.db2.gz LABLVXYDAPCUIC-SXJXFNOXSA-N 0 0 464.507 1.619 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC ZINC000102502638 536567084 /nfs/dbraw/zinc/56/70/84/536567084.db2.gz PMYAJHNPUCJBJP-JBCNATCCSA-N 0 0 453.495 1.853 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(OC)c1 ZINC000102738935 536567260 /nfs/dbraw/zinc/56/72/60/536567260.db2.gz BXPYZOPSXFFFCA-JBCNATCCSA-N 0 0 453.495 1.853 50 30 JDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(OC)c1 ZINC000102737882 536567820 /nfs/dbraw/zinc/56/78/20/536567820.db2.gz NCGARYOADQTCRZ-JBCNATCCSA-N 0 0 453.495 1.853 50 30 JDEARN COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000102896956 536884782 /nfs/dbraw/zinc/88/47/82/536884782.db2.gz ANTBJNTZJNUTCW-WOOAAIBNSA-N 0 0 458.423 1.740 50 30 JDEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000000905908 553838193 /nfs/dbraw/zinc/83/81/93/553838193.db2.gz GAUNUDAEQXEYGI-QFIPXVFZSA-N 0 0 499.589 1.847 50 30 JDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12c1ccccc1N(CC(=O)OCC)C2=O ZINC000001836615 553993589 /nfs/dbraw/zinc/99/35/89/553993589.db2.gz WDRYJOKWBFGGSP-QHCPKHFHSA-N 0 0 456.451 1.211 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C\c3ccc(OC)cc3)sc2=C(C#N)[C@@H]1c1ccc(OC)cc1 ZINC000002217945 554099332 /nfs/dbraw/zinc/09/93/32/554099332.db2.gz WLILQWSTTWIPNM-RQRMZWKBSA-N 0 0 475.526 1.528 50 30 JDEARN CCOC(=O)CN1c2ccccc2[C@@]2(C1=O)C(C(=O)OC)=C(N)OC1=C2C(=O)CC(C)(C)C1 ZINC000002367262 554168288 /nfs/dbraw/zinc/16/82/88/554168288.db2.gz WQPYKCDVDRADNG-DEOSSOPVSA-N 0 0 454.479 1.851 50 30 JDEARN CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O ZINC000002417217 554195939 /nfs/dbraw/zinc/19/59/39/554195939.db2.gz KJHXIHAFEAVYOK-TWIJEWRYSA-N 0 0 461.543 1.660 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005295381 554488002 /nfs/dbraw/zinc/48/80/02/554488002.db2.gz HTRIETJBTOLKLR-FCBDRWCKSA-N 0 0 450.455 1.015 50 30 JDEARN CNNC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)=C(C(=O)OC)c1nc2cc([N+](=O)[O-])ccc2[nH]c1=O ZINC000005316608 554488188 /nfs/dbraw/zinc/48/81/88/554488188.db2.gz VUSFSZNEINHDKO-ZAHKHUEQSA-N 0 0 497.424 1.931 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)cc1 ZINC000005351523 554488931 /nfs/dbraw/zinc/48/89/31/554488931.db2.gz JKWJAMULSDLCHF-FVWOBLMASA-N 0 0 498.927 1.971 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3O)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351542 554488975 /nfs/dbraw/zinc/48/89/75/554488975.db2.gz KMXPTQJKYPBUBR-BYXSLANXSA-N 0 0 484.900 1.668 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444807 554539256 /nfs/dbraw/zinc/53/92/56/554539256.db2.gz HTRIETJBTOLKLR-QHBIDGPYSA-N 0 0 450.455 1.015 50 30 JDEARN O=C(c1ccco1)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000006577105 554552269 /nfs/dbraw/zinc/55/22/69/554552269.db2.gz CGAYGZXPNIVFBY-WMZOPIPTSA-N 0 0 474.564 1.367 50 30 aggregator JDEARN COc1ccc(C(=N)NOC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000006854780 554558982 /nfs/dbraw/zinc/55/89/82/554558982.db2.gz KWWCJWDJJPGFCQ-MRXNPFEDSA-N 0 0 461.496 1.556 50 30 JDEARN COc1cc(OC)c(OC)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000006905865 554561486 /nfs/dbraw/zinc/56/14/86/554561486.db2.gz ALXFFTYJFGKSJZ-HYARGMPZSA-N 0 0 459.507 1.017 50 30 JDEARN CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1 ZINC000008757239 554659763 /nfs/dbraw/zinc/65/97/63/554659763.db2.gz USYONJFLDPBWHX-HSZRJFAPSA-N 0 0 483.550 1.994 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 ZINC000009245413 555021388 /nfs/dbraw/zinc/02/13/88/555021388.db2.gz PDHCSRIGJQJOAG-HXUWFJFHSA-N 0 0 452.536 1.440 50 30 JDEARN CCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1nnc(-c2ccco2)o1 ZINC000009257012 555033054 /nfs/dbraw/zinc/03/30/54/555033054.db2.gz OGOGIYQIFFRACB-UHFFFAOYSA-N 0 0 498.565 1.946 50 30 JDEARN N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 ZINC000009284149 555056687 /nfs/dbraw/zinc/05/66/87/555056687.db2.gz CMCKCRCWJGOFCW-UHFFFAOYSA-N 0 0 456.524 1.668 50 30 JDEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1 ZINC000013206144 555369580 /nfs/dbraw/zinc/36/95/80/555369580.db2.gz MTLFJYPNFUSUOJ-YBNTXHARSA-N 0 0 477.525 1.375 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1 ZINC000013232330 555369930 /nfs/dbraw/zinc/36/99/30/555369930.db2.gz XQULEUQSCZOEEF-BIXBROTJSA-N 0 0 478.509 1.626 50 30 JDEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1 ZINC000013232327 555369959 /nfs/dbraw/zinc/36/99/59/555369959.db2.gz XQULEUQSCZOEEF-YTIGJDNKSA-N 0 0 478.509 1.626 50 30 JDEARN Cc1ccc2nc([C@@H](C#N)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c(=O)c2c1 ZINC000013303566 555373774 /nfs/dbraw/zinc/37/37/74/555373774.db2.gz ZZHZWPYEDXLQBL-SFHVURJKSA-N 0 0 452.492 1.743 50 30 JDEARN C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000013569953 555507920 /nfs/dbraw/zinc/50/79/20/555507920.db2.gz DJUOLQBKORNSDO-QGZVFWFLSA-N 0 0 477.565 1.617 50 30 JDEARN C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1nnn(Cc2ccc(Cl)cc2)c1N ZINC000019897433 555532971 /nfs/dbraw/zinc/53/29/71/555532971.db2.gz HSBBJSBAPCGDOO-UHFFFAOYSA-N 0 0 461.939 1.554 50 30 JDEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](CSC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000019926280 555541884 /nfs/dbraw/zinc/54/18/84/555541884.db2.gz ZRWXXTGEPJCVTH-OALXPVINSA-N 0 0 481.523 1.914 50 30 JDEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013683801 555577563 /nfs/dbraw/zinc/57/75/63/555577563.db2.gz HPVALBPFJLASCI-FQEVSTJZSA-N 0 0 451.479 1.779 50 30 JDEARN COc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000013720257 555595968 /nfs/dbraw/zinc/59/59/68/555595968.db2.gz VMNROAZSZFUSPD-UHFFFAOYSA-N 0 0 461.544 1.750 50 30 JDEARN CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000020029423 555604903 /nfs/dbraw/zinc/60/49/03/555604903.db2.gz QGZJJVMTJMWGFO-UHFFFAOYSA-N 0 0 468.535 1.462 50 30 JDEARN Cc1ccc(S(=O)(=O)N=C(CN2CCCC2)NCCNS(=O)(=O)c2ccccc2)cc1 ZINC000013842882 555631989 /nfs/dbraw/zinc/63/19/89/555631989.db2.gz SVWXGZDIPSMIAL-UHFFFAOYSA-N 0 0 464.613 1.746 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000013987210 555667499 /nfs/dbraw/zinc/66/74/99/555667499.db2.gz BHENUZMJLSGPHK-UHFFFAOYSA-N 0 0 473.555 1.036 50 30 JDEARN CCc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1 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JDEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(CC(=O)N3CCCCC3)CC2)c1C#N ZINC000023258113 556036734 /nfs/dbraw/zinc/03/67/34/556036734.db2.gz RWMJCTVJBHOFCE-NRFANRHFSA-N 0 0 470.618 1.724 50 30 JDEARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000023316845 556040501 /nfs/dbraw/zinc/04/05/01/556040501.db2.gz GCTIWSNGNGZJPK-UHFFFAOYSA-N 0 0 470.551 1.550 50 30 JDEARN N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 ZINC000012569614 556072535 /nfs/dbraw/zinc/07/25/35/556072535.db2.gz OOOUMBSFXPHJOD-UHFFFAOYSA-N 0 0 455.540 1.312 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000012587790 556084613 /nfs/dbraw/zinc/08/46/13/556084613.db2.gz QNQOTORLNUCTKA-UHFFFAOYSA-N 0 0 459.528 1.245 50 30 JDEARN C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O ZINC000023854436 556092792 /nfs/dbraw/zinc/09/27/92/556092792.db2.gz DSYZVAYYFQWFSS-RUZDIDTESA-N 0 0 493.589 1.778 50 30 JDEARN N#Cc1ccc(CN2CCN(C(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000023864771 556093537 /nfs/dbraw/zinc/09/35/37/556093537.db2.gz LFLMUEQHGZWMPL-UHFFFAOYSA-N 0 0 470.551 1.342 50 30 JDEARN C=CCn1c(=O)c2sccc2nc1SCC(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000012747773 556107982 /nfs/dbraw/zinc/10/79/82/556107982.db2.gz JGUJLPUTCFZQIW-AWEZNQCLSA-N 0 0 468.626 1.067 50 30 JDEARN COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(c4ccc(F)cc4)CC3)c(C#N)c21 ZINC000023982431 556110082 /nfs/dbraw/zinc/11/00/82/556110082.db2.gz NRKLMOVSRUBTCV-UHFFFAOYSA-N 0 0 476.516 1.667 50 30 JDEARN N#CC1(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)CCCC1 ZINC000012850307 556117767 /nfs/dbraw/zinc/11/77/67/556117767.db2.gz GUNVWAOIIJHLAT-UHFFFAOYSA-N 0 0 450.542 1.893 50 30 JDEARN CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000024147128 556123827 /nfs/dbraw/zinc/12/38/27/556123827.db2.gz AUNNJFVWAWBFDS-VWLOTQADSA-N 0 0 465.481 1.867 50 30 JDEARN C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O 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30 JDEARN COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000009471120 522954316 /nfs/dbraw/zinc/95/43/16/522954316.db2.gz AUPCBCDAGKHKKB-IBGZPJMESA-N 0 0 458.423 1.896 50 30 JDEARN CCn1c(Cn2nnc(-c3ccccc3)n2)nn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S ZINC000012413656 523208442 /nfs/dbraw/zinc/20/84/42/523208442.db2.gz UNELMHJXMXOYRZ-ZKQQVWQRSA-N 0 0 486.587 1.011 50 30 JDEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)cc1 ZINC000009849173 523363119 /nfs/dbraw/zinc/36/31/19/523363119.db2.gz UFVGDHVSQWVJMR-GCMSVZMUSA-N 0 0 458.519 1.064 50 30 JDEARN COC(=O)[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)COC(C)=O)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F ZINC000008789881 523988384 /nfs/dbraw/zinc/98/83/84/523988384.db2.gz OQKUXXQTICQMSZ-WMDJCWNDSA-N 0 0 478.513 1.620 50 30 biogenic JDEARN CNC(=O)C(C#N)(Cc1cccc(S(=O)(=O)N(C)C)c1)Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000003411812 524041500 /nfs/dbraw/zinc/04/15/00/524041500.db2.gz NXDLRPTWSMIADS-UHFFFAOYSA-N 0 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Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000014701317 525405135 /nfs/dbraw/zinc/40/51/35/525405135.db2.gz FFNIBOGNFGQPMM-UHFFFAOYSA-N 0 0 458.540 1.133 50 30 JDEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013102090 525493968 /nfs/dbraw/zinc/49/39/68/525493968.db2.gz FSEQPZZCRNAGBV-UHFFFAOYSA-N 0 0 464.569 1.725 50 30 JDEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c1C#N ZINC000022786401 525678477 /nfs/dbraw/zinc/67/84/77/525678477.db2.gz KQTQVCSCTYTKAO-HXUWFJFHSA-N 0 0 473.574 1.848 50 30 JDEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c1C#N ZINC000022806546 525685784 /nfs/dbraw/zinc/68/57/84/525685784.db2.gz HJSOVZCGAFBXLR-UHFFFAOYSA-N 0 0 452.559 1.796 50 30 JDEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)c1O ZINC000009109225 525773096 /nfs/dbraw/zinc/77/30/96/525773096.db2.gz ARTBWLPKIKLIHQ-OWLNGIFZSA-N 0 0 480.481 1.023 50 30 JDEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000022792197 526175819 /nfs/dbraw/zinc/17/58/19/526175819.db2.gz QQGZPHBSVAXAFL-QGZVFWFLSA-N 0 0 459.616 1.692 50 30 JDEARN COc1cccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c1 ZINC000003037136 526206790 /nfs/dbraw/zinc/20/67/90/526206790.db2.gz CXSFMZUTRXOFHN-NMWGTECJSA-N 0 0 489.579 1.383 50 30 JDEARN Cc1ccc2nc(NCCCN3CCOCC3)c(/C=N/CCCN3CCOCC3)c(=O)n2c1 ZINC000004195256 526254345 /nfs/dbraw/zinc/25/43/45/526254345.db2.gz YPTXWZJIXUVQNH-XIEYBQDHSA-N 0 0 456.591 1.278 50 30 aggregator JDEARN O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036386045 526433435 /nfs/dbraw/zinc/43/34/35/526433435.db2.gz JOHHTPCBIYOLHS-UHFFFAOYSA-N 0 0 461.544 1.741 50 30 JDEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000009492420 526442126 /nfs/dbraw/zinc/44/21/26/526442126.db2.gz TZEYVWSGRYKHPE-HXUWFJFHSA-N 0 0 469.519 1.911 50 30 JDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc3c4c(c2)CCCN4C(=O)C3)cc1 ZINC000009959494 526462405 /nfs/dbraw/zinc/46/24/05/526462405.db2.gz LYXQEIRUUSDEHF-UHFFFAOYSA-N 0 0 467.503 1.754 50 30 JDEARN N#Cc1cccc(NC(=O)Cn2nc3c(N4CCN(c5ccccc5)CC4)nccn3c2=O)c1 ZINC000065151733 526717536 /nfs/dbraw/zinc/71/75/36/526717536.db2.gz BCVUPJPOXYFUCZ-UHFFFAOYSA-N 0 0 454.494 1.728 50 30 JDEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000009313119 527119773 /nfs/dbraw/zinc/11/97/73/527119773.db2.gz BZEHVFJZRFJUMK-FOKLQQMPSA-N 0 0 451.418 1.975 50 30 JDEARN Cn1c2nc([N-][NH+]=CC3=CC(=NNc4ccccc4)C=CC3=O)n(CCO)c2c(=O)n(C)c1=O ZINC000009014515 527119894 /nfs/dbraw/zinc/11/98/94/527119894.db2.gz PDHFZQYXGJAWJZ-VKDWVBNMSA-N 0 0 462.470 1.993 50 30 JDEARN Cn1c2nc(N=NCc3ccc(O)cc3O)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009313076 527120713 /nfs/dbraw/zinc/12/07/13/527120713.db2.gz UGZMJLGPZGXCJC-AUEPDCJTSA-N 0 0 454.874 1.993 50 30 JDEARN Cn1c2nc(N3CCCCC3)n(CCN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2c(=O)[nH]c1=O ZINC000008926012 527121104 /nfs/dbraw/zinc/12/11/04/527121104.db2.gz KQLBFSDKKVCBGO-IFRROFPPSA-N 0 0 471.434 1.328 50 30 JDEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000009561966 527137555 /nfs/dbraw/zinc/13/75/55/527137555.db2.gz WDSTYACMBPFYAL-UHFFFAOYSA-N 0 0 483.414 1.479 50 30 JDEARN O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1ccc(Br)cc1 ZINC000030874612 527206962 /nfs/dbraw/zinc/20/69/62/527206962.db2.gz LDZGJEUYKFUDAU-UHFFFAOYSA-N 0 0 453.318 1.833 50 30 JDEARN O=[N+]([O-])c1cc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc2c1OCO2 ZINC000008435296 527326189 /nfs/dbraw/zinc/32/61/89/527326189.db2.gz RMKZQZPSKYPCPO-CIAFOILYSA-N 0 0 457.447 1.233 50 30 JDEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000024790692 527326536 /nfs/dbraw/zinc/32/65/36/527326536.db2.gz OLIKJTRLPUMRHB-UHFFFAOYSA-N 0 0 460.515 1.854 50 30 JDEARN O=C(NC1=C(N[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccc(Br)o1 ZINC000009090424 527479877 /nfs/dbraw/zinc/47/98/77/527479877.db2.gz NLGHHQVZLVESAV-SNVBAGLBSA-N 0 0 479.308 1.839 50 30 JDEARN Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000021331207 527503732 /nfs/dbraw/zinc/50/37/32/527503732.db2.gz RBLLYNGSSLQQDT-UHFFFAOYSA-N 0 0 461.456 1.443 50 30 JDEARN CN1c2ccccc2[C@@]2(C1=O)C(=C([O-])c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CCC[NH+](C)C ZINC000102620390 535832864 /nfs/dbraw/zinc/83/28/64/535832864.db2.gz GJGRJXGTYBVKML-KEXKVVAXSA-N 0 0 477.517 1.962 50 30 JDEARN CCc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3o2)/C(=N\NC(=S)NN)C1=O ZINC000102308995 535856578 /nfs/dbraw/zinc/85/65/78/535856578.db2.gz LABLVXYDAPCUIC-CXEIWHQESA-N 0 0 464.507 1.619 50 30 JDEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OC)=C(N)OC(CC(=O)OCC)=C2C(=O)OCC ZINC000000989388 553894328 /nfs/dbraw/zinc/89/43/28/553894328.db2.gz DUMAGXIPQVCCOH-DEOSSOPVSA-N 0 0 470.478 1.601 50 30 JDEARN O=C(COc1cc(=O)c2c(O)c(-c3ccc4c(c3)OCCO4)coc-2c1)ON1C(=O)CCC1=O ZINC000001280533 553939708 /nfs/dbraw/zinc/93/97/08/553939708.db2.gz LZSPAQFZXIZXIY-UHFFFAOYSA-N 0 0 467.386 1.923 50 30 JDEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1sc(N)nc1C ZINC000001805288 553991940 /nfs/dbraw/zinc/99/19/40/553991940.db2.gz NGYXRWSUILWHDQ-UHFFFAOYSA-N 0 0 465.586 1.856 50 30 JDEARN COC(=O)C1=C(N)n2c(=O)/c(=C\c3ccc(OC)cc3)sc2=C(C#N)[C@H]1c1ccc(OC)cc1 ZINC000002217941 554099261 /nfs/dbraw/zinc/09/92/61/554099261.db2.gz WLILQWSTTWIPNM-QDDTUJKSSA-N 0 0 475.526 1.528 50 30 JDEARN Cc1c(C#N)c(=O)n(C)c(N2CCOCC2)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O ZINC000002253771 554117180 /nfs/dbraw/zinc/11/71/80/554117180.db2.gz MOUPVQAIMCIXCC-AYCSXLNKSA-N 0 0 460.581 1.782 50 30 JDEARN COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S ZINC000002360738 554165632 /nfs/dbraw/zinc/16/56/32/554165632.db2.gz HPYHNWPBHGSHLU-ATVHPVEESA-N 0 0 461.613 1.555 50 30 JDEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 ZINC000002646523 554263885 /nfs/dbraw/zinc/26/38/85/554263885.db2.gz SRMVOWPBEQDGFZ-HXUWFJFHSA-N 0 0 479.584 1.904 50 30 JDEARN Cn1c2nc(N=NCc3ccccc3O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000005295379 554488057 /nfs/dbraw/zinc/48/80/57/554488057.db2.gz HTRIETJBTOLKLR-CEABSUDRSA-N 0 0 450.455 1.015 50 30 JDEARN CCc1ccc(OC[C@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295018 554488081 /nfs/dbraw/zinc/48/80/81/554488081.db2.gz JCYSZKGNUKLBAK-YBNTXHARSA-N 0 0 462.510 1.872 50 30 JDEARN COc1ccc(C(=N)NOC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000006854773 554558880 /nfs/dbraw/zinc/55/88/80/554558880.db2.gz KWWCJWDJJPGFCQ-INIZCTEOSA-N 0 0 461.496 1.556 50 30 JDEARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCC(=O)N(C)CCC#N ZINC000008778247 554675289 /nfs/dbraw/zinc/67/52/89/554675289.db2.gz HTGMEWCXFBWSPG-UHFFFAOYSA-N 0 0 451.574 1.541 50 30 JDEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C ZINC000008860134 554756619 /nfs/dbraw/zinc/75/66/19/554756619.db2.gz RHUUMFHIFADVFN-FQEVSTJZSA-N 0 0 468.510 1.724 50 30 JDEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000008926279 554822753 /nfs/dbraw/zinc/82/27/53/554822753.db2.gz GQJJEPDLUKLMFT-IMQYADFFSA-N 0 0 479.453 1.217 50 30 JDEARN O=[N+]([O-])c1ccc(-n2cccc2CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000008935094 554829874 /nfs/dbraw/zinc/82/98/74/554829874.db2.gz FCZKORPDDILNHB-XQNSMLJCSA-N 0 0 479.501 1.690 50 30 JDEARN C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1COc2ccccc2O1 ZINC000008944686 554833013 /nfs/dbraw/zinc/83/30/13/554833013.db2.gz FMFCVXDRVXOOSE-WFASDCNBSA-N 0 0 484.538 1.320 50 30 JDEARN COc1ccc(CCn2c(NN=C3c4ccccc4NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008969964 554843582 /nfs/dbraw/zinc/84/35/82/554843582.db2.gz ZZBDJRPJDNASEO-UHFFFAOYSA-N 0 0 459.466 1.443 50 30 JDEARN C/C=C/Cn1c(NN=C2C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000008973390 554844638 /nfs/dbraw/zinc/84/46/38/554844638.db2.gz KQAKZJKICSPYLP-ONEGZZNKSA-N 0 0 458.276 1.530 50 30 JDEARN Cc1c(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000009119702 554911075 /nfs/dbraw/zinc/91/10/75/554911075.db2.gz JLRSVXPKKLEFSH-INIZCTEOSA-N 0 0 497.533 1.205 50 30 JDEARN N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 ZINC000009159530 554949327 /nfs/dbraw/zinc/94/93/27/554949327.db2.gz YRKSKDZNKHASHY-LPSKUTMRSA-N 0 0 451.935 1.914 50 30 JDEARN Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000009252781 555027964 /nfs/dbraw/zinc/02/79/64/555027964.db2.gz JKXSIASITYQGHT-UHFFFAOYSA-N 0 0 498.543 1.916 50 30 JDEARN CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)nc1N ZINC000009469662 555252251 /nfs/dbraw/zinc/25/22/51/555252251.db2.gz UHZZQBLTYSJTIB-UHFFFAOYSA-N 0 0 461.525 1.931 50 30 JDEARN C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccc(OC)cc1 ZINC000009498200 555282640 /nfs/dbraw/zinc/28/26/40/555282640.db2.gz NPELOLYSBAKDRN-UHFFFAOYSA-N 0 0 454.512 1.882 50 30 JDEARN Cc1c(C)n(Cc2cccs2)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000009515773 555307016 /nfs/dbraw/zinc/30/70/16/555307016.db2.gz ABWDUMMQEZOKPK-UHFFFAOYSA-N 0 0 451.512 1.472 50 30 JDEARN N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 ZINC000009636248 555343716 /nfs/dbraw/zinc/34/37/16/555343716.db2.gz NRHAOMNFWFQBAM-UHFFFAOYSA-N 0 0 486.550 1.433 50 30 JDEARN CSc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-] ZINC000009550689 555349133 /nfs/dbraw/zinc/34/91/33/555349133.db2.gz RKNQCSRSLRPHIX-CYBMUJFWSA-N 0 0 484.556 1.869 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1 ZINC000009606543 555432866 /nfs/dbraw/zinc/43/28/66/555432866.db2.gz BZGHJGTYVOSYAQ-UHFFFAOYSA-N 0 0 472.596 1.987 50 30 JDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br ZINC000009714962 555445718 /nfs/dbraw/zinc/44/57/18/555445718.db2.gz BIMUAVSSTSZPPF-UHFFFAOYSA-N 0 0 481.376 1.773 50 30 JDEARN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000013509632 555481583 /nfs/dbraw/zinc/48/15/83/555481583.db2.gz ROSYVEXWZIQEIQ-DFHJZOCZSA-N 0 0 460.494 1.974 50 30 JDEARN CC(C)Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013609983 555533710 /nfs/dbraw/zinc/53/37/10/555533710.db2.gz XRLBBFANTMZGLB-UHFFFAOYSA-N 0 0 455.603 1.984 50 30 JDEARN COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000013691513 555585868 /nfs/dbraw/zinc/58/58/68/555585868.db2.gz FCYYERIHSAAULA-UHFFFAOYSA-N 0 0 459.528 1.708 50 30 JDEARN CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O ZINC000013810948 555626508 /nfs/dbraw/zinc/62/65/08/555626508.db2.gz DNXQGQUFTAMZHH-LQPBJRFZSA-N 0 0 461.543 1.584 50 30 JDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CCO)CC2)SC1=S ZINC000020080652 555629536 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N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCCN1CCOCC1 ZINC000012421125 555978500 /nfs/dbraw/zinc/97/85/00/555978500.db2.gz ZLPNEIKRSFTWBN-UHFFFAOYSA-N 0 0 461.544 1.368 50 30 JDEARN CN(CC(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000022968584 555994044 /nfs/dbraw/zinc/99/40/44/555994044.db2.gz SMRJRPAEXIQHKB-INIZCTEOSA-N 0 0 493.611 1.671 50 30 JDEARN COCCN(C(=O)CSc1nc2ccccc2n1CCC#N)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000012534974 556007287 /nfs/dbraw/zinc/00/72/87/556007287.db2.gz FQIPBUGQXMXBAE-UHFFFAOYSA-N 0 0 499.597 1.810 50 30 JDEARN C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)CC1 ZINC000023254113 556035592 /nfs/dbraw/zinc/03/55/92/556035592.db2.gz VCJBVLFWUBLTKA-LJQANCHMSA-N 0 0 479.647 1.272 50 30 JDEARN C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)C(=O)Nc1cccc(C#N)c1 ZINC000012557928 556046481 /nfs/dbraw/zinc/04/64/81/556046481.db2.gz NARPDPVUVXKITJ-MRXNPFEDSA-N 0 0 486.550 1.829 50 30 JDEARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000023408582 556051665 /nfs/dbraw/zinc/05/16/65/556051665.db2.gz VGWBFPFNBUYYCO-HSZRJFAPSA-N 0 0 497.533 1.018 50 30 JDEARN Cc1cc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCN(C(=O)c5ccco5)CC4)c(C#N)c32)no1 ZINC000023424799 556052900 /nfs/dbraw/zinc/05/29/00/556052900.db2.gz KQYSCNFTMIZZOM-UHFFFAOYSA-N 0 0 499.491 1.739 50 30 JDEARN C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O ZINC000023854433 556092702 /nfs/dbraw/zinc/09/27/02/556092702.db2.gz DSYZVAYYFQWFSS-VWLOTQADSA-N 0 0 493.589 1.778 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCc2ccc(CN3CCOCC3)cc2)CC1 ZINC000023866199 556094531 /nfs/dbraw/zinc/09/45/31/556094531.db2.gz KKHNKXPQMPDHCC-UHFFFAOYSA-N 0 0 497.621 1.013 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 ZINC000023882084 556098509 /nfs/dbraw/zinc/09/85/09/556098509.db2.gz DCTJABBMKWGDJC-DEOSSOPVSA-N 0 0 479.562 1.606 50 30 JDEARN N#Cc1nc2c(nc1C#N)n(CCCN1CCOCC1)c(N)c2S(=O)(=O)c1ccc(Cl)cc1 ZINC000023983304 556111118 /nfs/dbraw/zinc/11/11/18/556111118.db2.gz ISUHBEGRNWBKBD-UHFFFAOYSA-N 0 0 485.957 1.965 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000012781445 556111984 /nfs/dbraw/zinc/11/19/84/556111984.db2.gz HPFGMXHVKUPAQM-UHFFFAOYSA-N 0 0 474.520 1.547 50 30 JDEARN CCOc1cc(C#N)cc(Br)c1OC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000016013746 556112435 /nfs/dbraw/zinc/11/24/35/556112435.db2.gz CGBZRQKLKQBWKZ-UHFFFAOYSA-N 0 0 462.260 1.072 50 30 JDEARN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1 ZINC000012858132 556118735 /nfs/dbraw/zinc/11/87/35/556118735.db2.gz LPTGBJMDYUNVBZ-OAHLLOKOSA-N 0 0 464.544 1.540 50 30 JDEARN C=CCc1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000012867113 556120489 /nfs/dbraw/zinc/12/04/89/556120489.db2.gz WQGUFGIZFOGUNN-HXUWFJFHSA-N 0 0 459.568 1.260 50 30 JDEARN C=CCc1ccccc1OC[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1 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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1 ZINC000032808656 556498386 /nfs/dbraw/zinc/49/83/86/556498386.db2.gz GJQNRWSLKXZYTM-UHFFFAOYSA-N 0 0 474.564 1.245 50 30 JDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 ZINC000035421590 563120121 /nfs/dbraw/zinc/12/01/21/563120121.db2.gz SMCMSSBWKXAOTN-UHFFFAOYSA-N 0 0 467.551 1.395 50 30 JDEARN Cc1cc(C(=O)N2CCCCC2)c2c(n1)n(C)c(=O)n(CC(=O)Nc1cccc(C#N)c1)c2=O ZINC000064815009 569632263 /nfs/dbraw/zinc/63/22/63/569632263.db2.gz HRHABJBXZBKSSV-UHFFFAOYSA-N 0 0 460.494 1.540 50 30 JDEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)C(=O)C1=O ZINC000064835482 569636272 /nfs/dbraw/zinc/63/62/72/569636272.db2.gz IKZWYQUZWQLOMZ-UHFFFAOYSA-N 0 0 462.391 1.521 50 30 JDEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000034367314 569639984 /nfs/dbraw/zinc/63/99/84/569639984.db2.gz GQJJEPDLUKLMFT-XYIDMMFISA-N 0 0 479.453 1.217 50 30 JDEARN CN1CCN(c2nc(N3CCCC3)nc3c2CN(S(=O)(=O)c2ccccc2C#N)CC3)CC1 ZINC000034676857 569641768 /nfs/dbraw/zinc/64/17/68/569641768.db2.gz SBYVPLWNHQFRBX-UHFFFAOYSA-N 0 0 467.599 1.447 50 30 JDEARN Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3ccc(C#N)cc3)CC1)O[C@H](C)C(=O)N2 ZINC000064889687 569642976 /nfs/dbraw/zinc/64/29/76/569642976.db2.gz QSTDSVUIJQTQPW-OAHLLOKOSA-N 0 0 454.508 1.733 50 30 JDEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCN3CCOCC3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792275 569660574 /nfs/dbraw/zinc/66/05/74/569660574.db2.gz MJSBYYCDTVXECN-NRFANRHFSA-N 0 0 473.961 1.137 50 30 JDEARN N#Cc1cc([N+](=O)[O-])cn(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1=O ZINC000035362383 569682325 /nfs/dbraw/zinc/68/23/25/569682325.db2.gz JLHKJDPMGVULEG-UHFFFAOYSA-N 0 0 488.345 1.416 50 30 JDEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3cc(OC)c(OC)cc3OC)NC(=O)N2)CC1 ZINC000067287434 569684464 /nfs/dbraw/zinc/68/44/64/569684464.db2.gz WFIBUMVLKCJQLE-QFIPXVFZSA-N 0 0 474.558 1.687 50 30 JDEARN Cc1ccc(-n2nc(-c3noc(CCC(=O)Nc4ccccc4C#N)n3)c(=O)n(C)c2=O)cc1 ZINC000035402384 569691187 /nfs/dbraw/zinc/69/11/87/569691187.db2.gz IXKVUCZFOMXIEY-UHFFFAOYSA-N 0 0 457.450 1.733 50 30 JDEARN C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000069390432 569692875 /nfs/dbraw/zinc/69/28/75/569692875.db2.gz XFPKPMQUDSYSHD-DZBQEORWSA-N 0 0 465.510 1.246 50 30 JDEARN C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000069390445 569692898 /nfs/dbraw/zinc/69/28/98/569692898.db2.gz XFPKPMQUDSYSHD-JVVDOCDTSA-N 0 0 465.510 1.246 50 30 JDEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3nc4c([nH]3)n(C)c(=O)[nH]c4=O)c2)c1 ZINC000069949227 569694062 /nfs/dbraw/zinc/69/40/62/569694062.db2.gz MDXXDBIEBAJQQU-UHFFFAOYSA-N 0 0 471.473 1.708 50 30 JDEARN C=CCOC(=O)[C@@H](N)CCCNC(=N)NS(=O)(=O)c1c(C)c2c(c(C)c1C)OC(C)(C)C2 ZINC000071788282 569698369 /nfs/dbraw/zinc/69/83/69/569698369.db2.gz RDIMZLDDSDOOBZ-KRWDZBQOSA-N 0 0 466.604 1.965 50 30 JDEARN CN(C)Cc1nc2ccccc2c(=O)n1CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000082062753 569707956 /nfs/dbraw/zinc/70/79/56/569707956.db2.gz BJYZVDSEQYSSSF-UHFFFAOYSA-N 0 0 485.566 1.767 50 30 JDEARN N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCN3CCOCC3)[C@@H]2C1 ZINC000035894736 569723204 /nfs/dbraw/zinc/72/32/04/569723204.db2.gz XXARNUCYEYTCSU-DHLKQENFSA-N 0 0 490.564 1.782 50 30 JDEARN Cc1ccc(S(=O)(=O)N=C2NCN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CN2)cc1[N+](=O)[O-] ZINC000100040327 569751822 /nfs/dbraw/zinc/75/18/22/569751822.db2.gz BSEMEBDKEBKNNN-UHFFFAOYSA-N 0 0 465.404 1.379 50 30 JDEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)C(=O)C1 ZINC000100069565 569752247 /nfs/dbraw/zinc/75/22/47/569752247.db2.gz CSEUCAFGRVBPKJ-FQEVSTJZSA-N 0 0 452.555 1.368 50 30 JDEARN CN1C(=O)/C(=N\NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000100492405 569762262 /nfs/dbraw/zinc/76/22/62/569762262.db2.gz TWGHRDJLLWMPJX-NKFKGCMQSA-N 0 0 477.543 1.514 50 30 JDEARN O=C(CN1C(=O)[C@@H]2CC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC[C@@H]2C1=O)N1CCCC1 ZINC000100796454 569770248 /nfs/dbraw/zinc/77/02/48/569770248.db2.gz DHTABPYGJGXTPA-PYUWXTJOSA-N 0 0 458.431 1.678 50 30 JDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100875577 569773662 /nfs/dbraw/zinc/77/36/62/569773662.db2.gz HDRSEZJZYDBTPM-XDOYNYLZSA-N 0 0 461.521 1.750 50 30 JDEARN COc1ccc(OC)c(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1 ZINC000100918917 569775753 /nfs/dbraw/zinc/77/57/53/569775753.db2.gz GLVUITVUSCCTTC-SUFVQAABSA-N 0 0 460.508 1.249 50 30 JDEARN C=CCn1c(SCC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)nnc1-c1ccncc1 ZINC000036646214 569779655 /nfs/dbraw/zinc/77/96/55/569779655.db2.gz KZBCYYYNWPSGTK-UHFFFAOYSA-N 0 0 475.538 1.996 50 30 JDEARN COC(=O)[C@H](OS(=O)(=O)c1ccc(C)cc1)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC ZINC000101034037 569780136 /nfs/dbraw/zinc/78/01/36/569780136.db2.gz RVDUUVRRIXEPGN-QZTJIDSGSA-N 0 0 486.520 1.497 50 30 JDEARN C[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000040157435 569821673 /nfs/dbraw/zinc/82/16/73/569821673.db2.gz DPDOVKTVCIGDPX-HNNXBMFYSA-N 0 0 460.943 1.863 50 30 JDEARN CC(=O)Nc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCO3)c1 ZINC000046140697 569845106 /nfs/dbraw/zinc/84/51/06/569845106.db2.gz GELPVNGHSLBHCI-UHFFFAOYSA-N 0 0 453.499 1.904 50 30 JDEARN COCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1 ZINC000104530240 569845835 /nfs/dbraw/zinc/84/58/35/569845835.db2.gz ZTSLDMCZJSLHRN-UHFFFAOYSA-N 0 0 494.603 1.446 50 30 JDEARN CC(=O)C1C=CC(=NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)C=C1 ZINC000137485768 569864964 /nfs/dbraw/zinc/86/49/64/569864964.db2.gz KAXXSSBUMPGRKL-SFHVURJKSA-N 0 0 457.551 1.735 50 30 JDEARN COC(=O)[C@H]1C(=O)C(=CN[C@@H](C)C[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000229996022 570043159 /nfs/dbraw/zinc/04/31/59/570043159.db2.gz ALRYJPRJFPKDTE-AXHAWIQOSA-N 0 0 490.553 1.037 50 30 biogenic JDEARN CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O ZINC000230094916 570044848 /nfs/dbraw/zinc/04/48/48/570044848.db2.gz LPVHBCBYCLTQLX-DTILQVPTSA-N 0 0 477.535 1.892 50 30 JDEARN COC(=O)[C@@H]1[C@H]2C=C[C@H]([C@@H]3[C@@H](OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@H]32)[C@@H]1C(=O)OC ZINC000239339182 570051049 /nfs/dbraw/zinc/05/10/49/570051049.db2.gz LUMVDPGNXAUSDM-HRELVALDSA-N 0 0 451.453 1.699 50 30 JDEARN CCCCCCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000239412318 570051693 /nfs/dbraw/zinc/05/16/93/570051693.db2.gz SOBYJNVPAZDYKQ-KMKNWIINSA-N 0 0 473.519 1.546 50 30 biogenic JDEARN COC(=O)[C@@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000252441235 570080515 /nfs/dbraw/zinc/08/05/15/570080515.db2.gz LLNUFVTVLZRLCP-ZQAYVECASA-N 0 0 455.467 1.060 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]21C ZINC000254852725 570106355 /nfs/dbraw/zinc/10/63/55/570106355.db2.gz MCXFEPIGNNTCAA-CZDODALLSA-N 0 0 460.523 1.670 50 30 JDEARN CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]21C ZINC000254852727 570106378 /nfs/dbraw/zinc/10/63/78/570106378.db2.gz MCXFEPIGNNTCAA-HGQDQMSWSA-N 0 0 460.523 1.670 50 30 JDEARN