smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000013287653 518276192 /nfs/dbraw/zinc/27/61/92/518276192.db2.gz CVIUYYYPERVIFG-BETUJISGSA-N 0 0 428.894 1.044 50 30 IDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)[C@@H]1COc2ccccc2O1 ZINC000100875762 518344945 /nfs/dbraw/zinc/34/49/45/518344945.db2.gz NTNBNRAYZXHLEK-XOMICKMZSA-N 0 0 429.479 1.251 50 30 IDEARN CC(C)(C#N)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000036392970 518507909 /nfs/dbraw/zinc/50/79/09/518507909.db2.gz SMLZYHFMWFSRNN-UHFFFAOYSA-N 0 0 429.882 1.392 50 30 IDEARN C=C(C)CN(CC)C(=O)COC(=O)/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000096405040 518591695 /nfs/dbraw/zinc/59/16/95/518591695.db2.gz BFIGZVOKPZJLPM-YFHOEESVSA-N 0 0 436.530 1.689 50 30 IDEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1 ZINC000008879686 518617796 /nfs/dbraw/zinc/61/77/96/518617796.db2.gz BKTNYFSJVQWPRE-QZTJIDSGSA-N 0 0 435.498 1.263 50 30 biogenic IDEARN C=CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)[C@H]1CCS(=O)(=O)C1 ZINC000040158038 518736639 /nfs/dbraw/zinc/73/66/39/518736639.db2.gz DKIISGQDRDCEHI-RDJZCZTQSA-N 0 0 444.550 1.428 50 30 IDEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)C(=O)C1=O ZINC000064835465 518866350 /nfs/dbraw/zinc/86/63/50/518866350.db2.gz TWCUXXQKNFXZCT-UHFFFAOYSA-N 0 0 433.574 1.994 50 30 IDEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2ncc(Cc3cccc(C)c3)s2)CC1 ZINC000022242726 518889752 /nfs/dbraw/zinc/88/97/52/518889752.db2.gz HXYSSRWYKDCWQK-UHFFFAOYSA-N 0 0 427.574 1.901 50 30 IDEARN C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1 ZINC000100428858 518949407 /nfs/dbraw/zinc/94/94/07/518949407.db2.gz PBAZWJFIGOYYKF-UHFFFAOYSA-N 0 0 444.576 1.993 50 30 IDEARN C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccncc1 ZINC000008898970 519230830 /nfs/dbraw/zinc/23/08/30/519230830.db2.gz LIVOGFIQVVTPET-UHFFFAOYSA-N 0 0 425.474 1.268 50 30 IDEARN CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000022828629 520515214 /nfs/dbraw/zinc/51/52/14/520515214.db2.gz UTGCFMMWJDHIBD-FQEVSTJZSA-N 0 0 441.488 1.118 50 30 IDEARN CCOC(=O)CN1c2ccccc2[C@@]2(C1=O)C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC ZINC000000989399 520780335 /nfs/dbraw/zinc/78/03/35/520780335.db2.gz FWVFZJKFGAVLMQ-JOCHJYFZSA-N 0 0 428.441 1.461 50 30 IDEARN CCOC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)CC1 ZINC000011112747 520945606 /nfs/dbraw/zinc/94/56/06/520945606.db2.gz OJXAQZXXUKONNO-FNORWQNLSA-N 0 0 431.445 1.455 50 30 IDEARN COc1cc(C=NNC(=N)c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C ZINC000014257298 521988312 /nfs/dbraw/zinc/98/83/12/521988312.db2.gz DBQFYJQFDQDWEU-LSFURLLWSA-N 0 0 439.388 1.836 50 30 IDEARN COC(=O)C(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)=C1Nc2ccccc2N1 ZINC000031790802 522746014 /nfs/dbraw/zinc/74/60/14/522746014.db2.gz CKVZMNDCVSDUNQ-UHFFFAOYSA-N 0 0 426.820 1.574 50 30 IDEARN COCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009666619 523194252 /nfs/dbraw/zinc/19/42/52/523194252.db2.gz XEDLFOQNYJDUMR-UHFFFAOYSA-N 0 0 433.468 1.722 50 30 IDEARN CN(C)C(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1 ZINC000022967414 524017502 /nfs/dbraw/zinc/01/75/02/524017502.db2.gz HWNOPKXEWSULAE-LJQANCHMSA-N 0 0 442.497 1.061 50 30 IDEARN COc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000058448393 524554694 /nfs/dbraw/zinc/55/46/94/524554694.db2.gz IPVVXSJYXHSENH-UHFFFAOYSA-N 0 0 432.546 1.664 50 30 IDEARN COc1ccc(S(=O)(=O)N=C2NC3=NC(=O)C[C@@H](c4ccc(Cl)cc4)N3N2)cc1 ZINC000018210456 524995678 /nfs/dbraw/zinc/99/56/78/524995678.db2.gz CMRGKYASWFPKOB-HNNXBMFYSA-N 0 0 433.877 1.831 50 30 IDEARN Cc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009015228 525432518 /nfs/dbraw/zinc/43/25/18/525432518.db2.gz IZBRHESSCUCOFQ-KZKMUKRCSA-N 0 0 448.483 1.618 50 30 IDEARN Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCN1CCN(C(=O)C2CC2)CC1 ZINC000020623044 525463974 /nfs/dbraw/zinc/46/39/74/525463974.db2.gz CUPXIUOKCSYTRD-HYARGMPZSA-N 0 0 426.477 1.355 50 30 IDEARN Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(C#N)cc1)O[C@@H](C)C(=O)N2 ZINC000035452734 525611116 /nfs/dbraw/zinc/61/11/16/525611116.db2.gz QAQIWWDDXREODA-ZDUSSCGKSA-N 0 0 428.470 1.845 50 30 IDEARN Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000035392965 526551006 /nfs/dbraw/zinc/55/10/06/526551006.db2.gz MKQFFUNSDBATSX-UHFFFAOYSA-N 0 0 449.558 1.658 50 30 IDEARN N#Cc1ccc(NC(=O)Cn2nc3c(N4CCOCC4)nc4ccccc4n3c2=O)cc1 ZINC000035425638 526653838 /nfs/dbraw/zinc/65/38/38/526653838.db2.gz HOFFOOTWEJZZOV-UHFFFAOYSA-N 0 0 429.440 1.391 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1 ZINC000012876222 526680349 /nfs/dbraw/zinc/68/03/49/526680349.db2.gz JJIXYKJATLSHKF-UHFFFAOYSA-N 0 0 437.485 1.573 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3=O)CC2)cc1 ZINC000012849451 526681172 /nfs/dbraw/zinc/68/11/72/526681172.db2.gz KZIYVEUIHMDLKA-UHFFFAOYSA-N 0 0 446.573 1.868 50 30 IDEARN NC(=O)c1ccccc1OCC#CCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000090610535 527092752 /nfs/dbraw/zinc/09/27/52/527092752.db2.gz WJYVAAVQWJYKSI-HNNXBMFYSA-N 0 0 425.872 1.990 50 30 IDEARN Cn1c2ncn(CC(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)c2c(=O)n(C)c1=O ZINC000037868039 527124711 /nfs/dbraw/zinc/12/47/11/527124711.db2.gz UFOFQVAKEJSGIT-OAHLLOKOSA-N 0 0 425.445 1.011 50 30 IDEARN O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090730695 527134684 /nfs/dbraw/zinc/13/46/84/527134684.db2.gz WKRIDHBOKUMCFO-CQSZACIVSA-N 0 0 439.493 1.696 50 30 IDEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@H]1CS(=O)(=O)C[C@H]1O ZINC000104074064 527136011 /nfs/dbraw/zinc/13/60/11/527136011.db2.gz UNLKRMXGPYZUGA-GXTWGEPZSA-N 0 0 425.919 1.133 50 30 IDEARN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000021475804 527161160 /nfs/dbraw/zinc/16/11/60/527161160.db2.gz VNPMTPJFCCMMLP-UHFFFAOYSA-N 0 0 437.499 1.729 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1 ZINC000013691862 527222598 /nfs/dbraw/zinc/22/25/98/527222598.db2.gz WAVCCDNMFHJCMJ-FQEVSTJZSA-N 0 0 437.500 1.789 50 30 IDEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000013693466 527607908 /nfs/dbraw/zinc/60/79/08/527607908.db2.gz URERPVISLGNPSB-LJQANCHMSA-N 0 0 425.489 1.342 50 30 IDEARN CCCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000005360430 556048008 /nfs/dbraw/zinc/04/80/08/556048008.db2.gz IORRQSPXISDXRQ-DJKKODMXSA-N 0 0 435.282 1.758 50 30 IDEARN C=CCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000008856731 556227526 /nfs/dbraw/zinc/22/75/26/556227526.db2.gz XLBXTRPUNXHBFM-DJKKODMXSA-N 0 0 433.266 1.534 50 30 IDEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1 ZINC000009296498 556275523 /nfs/dbraw/zinc/27/55/23/556275523.db2.gz HQLPJHUZNFIAEM-KGENOOAVSA-N 0 0 429.481 1.008 50 30 IDEARN C=CCO[C@H](C)C(=O)NC1CCC(NC(=O)C2CCN(C(=O)[C@H](C)OCC=C)CC2)CC1 ZINC000072306372 556559954 /nfs/dbraw/zinc/55/99/54/556559954.db2.gz KINVBAFYNBBGIM-BDWAOYLISA-N 0 0 449.592 1.951 50 30 IDEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)N[C@@H](C(=O)OC)C(C)C)CC2)c1=O ZINC000097937964 556626978 /nfs/dbraw/zinc/62/69/78/556626978.db2.gz HWAQVEFZFXSLEY-QGZVFWFLSA-N 0 0 442.520 1.443 50 30 IDEARN COc1cc(OC)c([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1OC ZINC000017144435 556669761 /nfs/dbraw/zinc/66/97/61/556669761.db2.gz VJIDWXILYBQEJZ-KRWDZBQOSA-N 0 0 427.457 1.674 50 30 IDEARN CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3ccc(C#N)c(Cl)c3)c2c1 ZINC000003395475 556814024 /nfs/dbraw/zinc/81/40/24/556814024.db2.gz HZQPPHCTOZRXFN-UHFFFAOYSA-N 0 0 434.865 1.274 50 30 IDEARN CC(C)NC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000046022151 557021726 /nfs/dbraw/zinc/02/17/26/557021726.db2.gz GPNHFQOXOHOOKQ-IBGZPJMESA-N 0 0 431.537 1.283 50 30 IDEARN CCOCCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100873612 557196468 /nfs/dbraw/zinc/19/64/68/557196468.db2.gz TXDJZJGWUCHYRH-QOCHGBHMSA-N 0 0 430.511 1.999 50 30 IDEARN CN(C)S(=O)(=O)CCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000218429593 557199001 /nfs/dbraw/zinc/19/90/01/557199001.db2.gz MQTVAHCIXCOHBS-UHFFFAOYSA-N 0 0 426.951 1.867 50 30 IDEARN Cn1c2c(c(=O)n(C)c1=O)C(=O)[C@H](/C=N/OCCOc1cccc(C(F)(F)F)c1)O2 ZINC000100927642 557202464 /nfs/dbraw/zinc/20/24/64/557202464.db2.gz OEGCNEAMNFFYDP-AMLNBPPMSA-N 0 0 427.335 1.128 50 30 IDEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000101041926 557215083 /nfs/dbraw/zinc/21/50/83/557215083.db2.gz KFSQPQFNVFCKOZ-VXPUYCOJSA-N 0 0 448.547 1.884 50 30 IDEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000011504842 557229767 /nfs/dbraw/zinc/22/97/67/557229767.db2.gz OHTTWFGGKUMFGW-VHTFYLNKSA-N 0 0 449.529 1.318 50 30 IDEARN CC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000102020281 557312111 /nfs/dbraw/zinc/31/21/11/557312111.db2.gz SVQFZJWADQLRTK-SLFFLAALSA-N 0 0 435.528 1.968 50 30 IDEARN C=CCN1CC(COc2ccccc2)=NN=C1S(=O)(=O)Nc1ccc(C(N)=O)cc1 ZINC000032611974 557314422 /nfs/dbraw/zinc/31/44/22/557314422.db2.gz WLKUMCJKKYRAHV-UHFFFAOYSA-N 0 0 427.486 1.820 50 30 IDEARN CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000023425486 557353496 /nfs/dbraw/zinc/35/34/96/557353496.db2.gz MEJCWDCGCUGXFS-UHFFFAOYSA-N 0 0 447.499 1.763 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)n1 ZINC000102740898 557375927 /nfs/dbraw/zinc/37/59/27/557375927.db2.gz JOCNCCPTYKZILA-GHNGSUTGSA-N 0 0 428.514 1.909 50 30 IDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102739567 557380597 /nfs/dbraw/zinc/38/05/97/557380597.db2.gz PMHMPCSBFRDXHR-LFVOPCPISA-N 0 0 425.489 1.566 50 30 IDEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)s1 ZINC000102881599 557408020 /nfs/dbraw/zinc/40/80/20/557408020.db2.gz JXTAHMSULWLICO-HVESIFNPSA-N 0 0 428.514 1.909 50 30 IDEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000104074067 557449750 /nfs/dbraw/zinc/44/97/50/557449750.db2.gz UNLKRMXGPYZUGA-TZMCWYRMSA-N 0 0 425.919 1.133 50 30 IDEARN N#Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000003486990 562936198 /nfs/dbraw/zinc/93/61/98/562936198.db2.gz NIUFALZKBOMXQL-UHFFFAOYSA-N 0 0 449.510 1.025 50 30 IDEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000004039035 562941208 /nfs/dbraw/zinc/94/12/08/562941208.db2.gz KBSJGMANYBQASA-NRFANRHFSA-N 0 0 447.495 1.948 50 30 IDEARN C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000009631338 562974392 /nfs/dbraw/zinc/97/43/92/562974392.db2.gz OKHOHCBTKXOAQJ-UHFFFAOYSA-N 0 0 438.506 1.134 50 30 IDEARN C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C ZINC000009670399 562975079 /nfs/dbraw/zinc/97/50/79/562975079.db2.gz QEWSSXYLXVYKRM-NSHDSACASA-N 0 0 430.490 1.376 50 30 IDEARN C=C(C)CNc1sc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)c(N)c1C(N)=O ZINC000013138722 562985186 /nfs/dbraw/zinc/98/51/86/562985186.db2.gz PYBLHJVYGYGGOB-CQSZACIVSA-N 0 0 434.543 1.960 50 30 IDEARN CC(C)CN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000003624863 568751883 /nfs/dbraw/zinc/75/18/83/568751883.db2.gz ORRADQPUSCQRNF-FYYLOGMGSA-N 0 0 425.412 1.369 50 30 IDEARN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000257355527 568844072 /nfs/dbraw/zinc/84/40/72/568844072.db2.gz BBWKTKLCLZHSJW-XHCJJCCMSA-N 0 0 436.482 1.915 50 30 IDEARN C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000019991378 568855531 /nfs/dbraw/zinc/85/55/31/568855531.db2.gz ADFJZZSGTPVARV-MRXNPFEDSA-N 0 0 428.562 1.821 50 30 IDEARN Cc1ccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c(C)c1 ZINC000001926242 568923360 /nfs/dbraw/zinc/92/33/60/568923360.db2.gz VZZFJYNEEOXWHU-UPPUFSLMSA-N 0 0 428.510 1.849 50 30 IDEARN C#CCOC[C@H](O)CN(CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000169679043 568990204 /nfs/dbraw/zinc/99/02/04/568990204.db2.gz DZFDVRXUYBROFD-HZPDHXFCSA-N 0 0 433.574 1.959 50 30 IDEARN COc1cc(Br)cc(CN=Nc2nc(OC)nc(N3CCOCC3)n2)c1O ZINC000006905973 569105826 /nfs/dbraw/zinc/10/58/26/569105826.db2.gz MSDORFQZENGUTO-GIJQJNRQSA-N 0 0 439.270 1.640 50 30 IDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1=O ZINC000007394506 569139965 /nfs/dbraw/zinc/13/99/65/569139965.db2.gz UKTWWSASYDPNLU-LRYXAPPNSA-N 0 0 428.533 1.265 50 30 IDEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)sc2C1 ZINC000013790369 569157011 /nfs/dbraw/zinc/15/70/11/569157011.db2.gz HIAZJOMEWPNGSS-LBPRGKRZSA-N 0 0 440.547 1.744 50 30 IDEARN COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O ZINC000013810732 569157292 /nfs/dbraw/zinc/15/72/92/569157292.db2.gz MNSXDJKNANGPME-JXAZVGLUSA-N 0 0 447.516 1.194 50 30 IDEARN CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000250830880 569157478 /nfs/dbraw/zinc/15/74/78/569157478.db2.gz RBCLSYRDYAVQGI-YMQHIKHWSA-N 0 0 445.509 1.630 50 30 biogenic IDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000016837316 569162656 /nfs/dbraw/zinc/16/26/56/569162656.db2.gz DNVLYSMGVPHLMS-VZCXRCSSSA-N 0 0 429.479 1.496 50 30 IDEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)c1O ZINC000252634656 569207490 /nfs/dbraw/zinc/20/74/90/569207490.db2.gz WQAPOQQBCFAQER-UHFFFAOYSA-N 0 0 449.899 1.358 50 30 IDEARN COc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1OC ZINC000252637989 569208270 /nfs/dbraw/zinc/20/82/70/569208270.db2.gz XYAAFVWDRQLRLU-UHFFFAOYSA-N 0 0 429.481 1.008 50 30 IDEARN COc1c(Cl)cc(Cl)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO ZINC000252680127 569210701 /nfs/dbraw/zinc/21/07/01/569210701.db2.gz WFMJQHFTHHRJRR-UHFFFAOYSA-N 0 0 441.275 1.187 50 30 IDEARN CNC(=O)/C(C#N)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1 ZINC000027461024 569215047 /nfs/dbraw/zinc/21/50/47/569215047.db2.gz LQBIYCXPUNKRKH-IJKLSFDZSA-N 0 0 440.322 1.911 50 30 IDEARN CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 ZINC000002316433 569272480 /nfs/dbraw/zinc/27/24/80/569272480.db2.gz FYBVZZVBIKWMHW-UHFFFAOYSA-N 0 0 435.531 1.564 50 30 IDEARN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N=Nc3csc(=O)[nH]3)NC2=O)cc1 ZINC000012080434 569303649 /nfs/dbraw/zinc/30/36/49/569303649.db2.gz XIFVJVKFEBOYGB-NSHDSACASA-N 0 0 435.487 1.549 50 30 IDEARN C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000012986477 569305642 /nfs/dbraw/zinc/30/56/42/569305642.db2.gz ITIMRQRKBPLBMP-OAHLLOKOSA-N 0 0 449.554 1.802 50 30 IDEARN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)Nc3ccc(C#N)cc3)C2)CC1 ZINC000079053259 569323502 /nfs/dbraw/zinc/32/35/02/569323502.db2.gz NBJUDFJIZDZKSL-UHFFFAOYSA-N 0 0 449.533 1.657 50 30 IDEARN O=[N+]([O-])c1cccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1 ZINC000020060192 569333011 /nfs/dbraw/zinc/33/30/11/569333011.db2.gz LMSLAIDMZYDXDX-QOJBNDRUSA-N 0 0 445.453 1.140 50 30 IDEARN Cc1c(I)cnc(N2CCN(CC(=O)N3CCCC3)CC2)c1C#N ZINC000225537012 569403757 /nfs/dbraw/zinc/40/37/57/569403757.db2.gz AHQFVYVZVPNWBG-UHFFFAOYSA-N 0 0 439.301 1.611 50 30 IDEARN C=CCNC(=S)N1CCN(c2nc3cc4c(cc3c(=O)n2CC=C)OCCO4)CC1 ZINC000028558730 569412316 /nfs/dbraw/zinc/41/23/16/569412316.db2.gz OYKVKSHFJHMLQT-UHFFFAOYSA-N 0 0 427.530 1.536 50 30 IDEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccccc2I)c1=O ZINC000029750096 569431899 /nfs/dbraw/zinc/43/18/99/569431899.db2.gz XZQKZKHWDILMPV-UHFFFAOYSA-N 0 0 436.209 1.460 50 30 IDEARN N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003260132 569443192 /nfs/dbraw/zinc/44/31/92/569443192.db2.gz FXSCVZASZBVARY-UHFFFAOYSA-N 0 0 429.454 1.375 50 30 IDEARN C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccc(Cl)cc2c1=O ZINC000003370126 569448320 /nfs/dbraw/zinc/44/83/20/569448320.db2.gz AJHIEABYGKHROC-UHFFFAOYSA-N 0 0 447.904 1.191 50 30 IDEARN CCn1c(Cn2cc(C(=O)OC)cc(C#N)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000031805934 569457471 /nfs/dbraw/zinc/45/74/71/569457471.db2.gz RTGRIBKJBPKTED-UHFFFAOYSA-N 0 0 443.485 1.175 50 30 IDEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c12 ZINC000008764510 569474618 /nfs/dbraw/zinc/47/46/18/569474618.db2.gz QWFWKYDIYVBCSZ-HZPDHXFCSA-N 0 0 435.498 1.181 50 30 biogenic IDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000008869455 569480420 /nfs/dbraw/zinc/48/04/20/569480420.db2.gz WFPLGBSHGZJROI-JTHBVZDNSA-N 0 0 425.412 1.514 50 30 IDEARN N#Cc1cnn2c1[nH]c(CSc1nnc(-c3cccs3)n1CCC(N)=O)cc2=O ZINC000040114332 569489080 /nfs/dbraw/zinc/48/90/80/569489080.db2.gz ZXDDQXAMALKRFE-UHFFFAOYSA-N 0 0 426.487 1.794 50 30 IDEARN C=CCNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCN21 ZINC000009129320 569505692 /nfs/dbraw/zinc/50/56/92/569505692.db2.gz QQHACBRTEWALOZ-INIZCTEOSA-N 0 0 427.530 1.721 50 30 IDEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1 ZINC000009187651 569510396 /nfs/dbraw/zinc/51/03/96/569510396.db2.gz NADUHCVWMAAGLE-KZKMUKRCSA-N 0 0 448.483 1.618 50 30 IDEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C#N ZINC000009216792 569512192 /nfs/dbraw/zinc/51/21/92/569512192.db2.gz MAGGNBJYXNPART-UHFFFAOYSA-N 0 0 435.444 1.004 50 30 IDEARN Cc1c(C(=O)N2CCOCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000069875552 569522544 /nfs/dbraw/zinc/52/25/44/569522544.db2.gz QQPOHGSIXFLRSE-UHFFFAOYSA-N 0 0 429.484 1.878 50 30 IDEARN N#CCCN(C(=O)COC(=O)CNC(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2 ZINC000009383882 569528418 /nfs/dbraw/zinc/52/84/18/569528418.db2.gz YKORRXVXXMVUJJ-UHFFFAOYSA-N 0 0 441.415 1.817 50 30 IDEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c(OC)c1 ZINC000009425228 569533198 /nfs/dbraw/zinc/53/31/98/569533198.db2.gz ULTRYTGKLAKRKR-ZMOGYAJESA-N 0 0 448.483 1.945 50 30 IDEARN COc1cc(OC)c(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000009449244 569536181 /nfs/dbraw/zinc/53/61/81/569536181.db2.gz OGBSYQNTYGXYJC-MTTMBLFESA-N 0 0 429.907 1.872 50 30 IDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1=O ZINC000009586559 569549676 /nfs/dbraw/zinc/54/96/76/569549676.db2.gz KTHUMZJSGALBOM-LBPRGKRZSA-N 0 0 439.299 1.728 50 30 IDEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)C(C(=O)OC)=Nc3nnnn32)cc1 ZINC000010232429 569579294 /nfs/dbraw/zinc/57/92/94/569579294.db2.gz YGXOMNUJTLXKTA-OAHLLOKOSA-N 0 0 425.426 1.846 50 30 IDEARN Cc1cc(C)c(C#N)c(SCC(=O)NN2CC(=O)N(c3ccccc3F)CC2=O)n1 ZINC000000642569 132228293 /nfs/dbraw/zinc/22/82/93/132228293.db2.gz ZLYLLIKCTAGVRE-UHFFFAOYSA-N 0 0 427.461 1.708 50 30 IDEARN COc1cccc(N2CC(=O)N(NC(=O)CSc3nc(C)cc(C)c3C#N)CC2=O)c1 ZINC000000642519 132228312 /nfs/dbraw/zinc/22/83/12/132228312.db2.gz VBGWHFCEKYTNGD-UHFFFAOYSA-N 0 0 439.497 1.577 50 30 IDEARN C#CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000013287651 518276099 /nfs/dbraw/zinc/27/60/99/518276099.db2.gz CVIUYYYPERVIFG-STQMWFEESA-N 0 0 428.894 1.044 50 30 IDEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)cc1 ZINC000026067369 518290583 /nfs/dbraw/zinc/29/05/83/518290583.db2.gz IHXXSOUMGAPLOF-UHFFFAOYSA-N 0 0 449.554 1.881 50 30 IDEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100875150 518342041 /nfs/dbraw/zinc/34/20/41/518342041.db2.gz BSSAQLZMNFPGHX-FCQUAONHSA-N 0 0 433.445 1.846 50 30 IDEARN CC(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)c1 ZINC000035288760 518460394 /nfs/dbraw/zinc/46/03/94/518460394.db2.gz AXNNHKYRUKHSDN-UHFFFAOYSA-N 0 0 432.546 1.538 50 30 IDEARN C=C(C)Cn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952562 518639224 /nfs/dbraw/zinc/63/92/24/518639224.db2.gz QBRULBXTTRPDPA-UHFFFAOYSA-N 0 0 428.924 1.975 50 30 IDEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)C1=O ZINC000012972664 518833317 /nfs/dbraw/zinc/83/33/17/518833317.db2.gz AXILCKWRWKLBGA-UHFFFAOYSA-N 0 0 436.424 1.863 50 30 IDEARN C=CCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1 ZINC000065152088 518945805 /nfs/dbraw/zinc/94/58/05/518945805.db2.gz DLOUGPAGWIHOBR-UHFFFAOYSA-N 0 0 447.561 1.728 50 30 IDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1=O ZINC000019352062 519165038 /nfs/dbraw/zinc/16/50/38/519165038.db2.gz IPEAMGKSQAGBSI-UHFFFAOYSA-N 0 0 439.516 1.563 50 30 IDEARN CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1CCCC2 ZINC000020647670 519458075 /nfs/dbraw/zinc/45/80/75/519458075.db2.gz BRWOZPFRDNJITI-UHFFFAOYSA-N 0 0 427.549 1.178 50 30 IDEARN CC(C)OC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21 ZINC000012436875 519750809 /nfs/dbraw/zinc/75/08/09/519750809.db2.gz CHJWNHFNKBOQQK-IAGYGMIVSA-N 0 0 428.876 1.362 50 30 IDEARN CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090743859 519787294 /nfs/dbraw/zinc/78/72/94/519787294.db2.gz HBAAJBQVJIKPNR-UHFFFAOYSA-N 0 0 428.510 1.709 50 30 IDEARN CC1(C)Cc2c(C#N)c(SCC(=O)N3CCOCC3)nc(N3CCOCC3)c2CO1 ZINC000021150618 520573835 /nfs/dbraw/zinc/57/38/35/520573835.db2.gz NPYZKJZGTNOKKR-UHFFFAOYSA-N 0 0 432.546 1.592 50 30 IDEARN CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000022357337 522668552 /nfs/dbraw/zinc/66/85/52/522668552.db2.gz DUGOOPKJYRSYQX-JXMROGBWSA-N 0 0 431.470 1.687 50 30 IDEARN CN(CCC#N)C(=O)CSc1nnc(COc2cccc(Br)c2)n1N ZINC000013039702 522671768 /nfs/dbraw/zinc/67/17/68/522671768.db2.gz UEOYRAUFEDANEE-UHFFFAOYSA-N 0 0 425.312 1.798 50 30 IDEARN COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000252634845 523827016 /nfs/dbraw/zinc/82/70/16/523827016.db2.gz WRTHZMHZNDOZGW-WEMPKCCASA-N 0 0 425.441 1.051 50 30 IDEARN Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1 ZINC000013149260 524185160 /nfs/dbraw/zinc/18/51/60/524185160.db2.gz CTCHMVMGMDXOJI-SXKPWUIASA-N 0 0 428.510 1.849 50 30 IDEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c(=O)c1C#N ZINC000021354781 524511242 /nfs/dbraw/zinc/51/12/42/524511242.db2.gz CRCISAIUSWBJCD-UHFFFAOYSA-N 0 0 435.484 1.313 50 30 IDEARN COc1nc(N=NCc2ccc(Br)c([N+](=O)[O-])c2)nc(N2CCOCC2)n1 ZINC000013477968 524979693 /nfs/dbraw/zinc/97/96/93/524979693.db2.gz HPHPVFYHFDFDOR-RQZCQDPDSA-N 0 0 438.242 1.834 50 30 IDEARN Cc1cc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)n(CCC#N)n1 ZINC000048290776 525130468 /nfs/dbraw/zinc/13/04/68/525130468.db2.gz QIZHKDGALGUATB-UHFFFAOYSA-N 0 0 443.533 1.814 50 30 IDEARN Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1 ZINC000082055713 526167736 /nfs/dbraw/zinc/16/77/36/526167736.db2.gz QJJMCMRDQXHWEX-CYBMUJFWSA-N 0 0 432.340 1.771 50 30 IDEARN O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036339714 526481070 /nfs/dbraw/zinc/48/10/70/526481070.db2.gz XOIWBYAKWZCIQX-UHFFFAOYSA-N 0 0 440.481 1.782 50 30 IDEARN N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)cc1 ZINC000012868857 526614253 /nfs/dbraw/zinc/61/42/53/526614253.db2.gz SRPYUVGJNZLLAB-VWLOTQADSA-N 0 0 443.507 1.596 50 30 IDEARN N#Cc1ccc(CN2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000022799879 526614294 /nfs/dbraw/zinc/61/42/94/526614294.db2.gz VWCKMSINQGIMEG-JOCHJYFZSA-N 0 0 444.601 1.634 50 30 IDEARN N#Cc1ccc(OC[C@H](O)CN2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000022809316 526677457 /nfs/dbraw/zinc/67/74/57/526677457.db2.gz UGBUXQJCLXXYHB-FGZHOGPDSA-N 0 0 436.512 1.227 50 30 IDEARN N#Cc1ccc(OC[C@H](O)CN2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000022809302 526677741 /nfs/dbraw/zinc/67/77/41/526677741.db2.gz UGBUXQJCLXXYHB-SZPZYZBQSA-N 0 0 436.512 1.227 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1 ZINC000035379947 526681310 /nfs/dbraw/zinc/68/13/10/526681310.db2.gz XVYQRBHCKKSROA-UHFFFAOYSA-N 0 0 442.545 1.815 50 30 IDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNC(=O)c2ccccc2)CC1 ZINC000012875266 526748664 /nfs/dbraw/zinc/74/86/64/526748664.db2.gz RIMKNBIPHXEUTD-UHFFFAOYSA-N 0 0 426.498 1.211 50 30 IDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000021169327 526749128 /nfs/dbraw/zinc/74/91/28/526749128.db2.gz MZRGTTCCHNQYGN-UHFFFAOYSA-N 0 0 427.454 1.532 50 30 IDEARN NC(=O)c1ccccc1OCC#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000090610534 527091740 /nfs/dbraw/zinc/09/17/40/527091740.db2.gz WJYVAAVQWJYKSI-OAHLLOKOSA-N 0 0 425.872 1.990 50 30 IDEARN Cn1c2nc(C(C)(C)C)nc(SCC(=O)NC3(C#N)CCCC3)c2c(=O)n(C)c1=O ZINC000013014214 527118493 /nfs/dbraw/zinc/11/84/93/527118493.db2.gz WPPOLCRCKGRWHV-UHFFFAOYSA-N 0 0 430.534 1.369 50 30 IDEARN COc1ccc(C=CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 ZINC000002195760 555756807 /nfs/dbraw/zinc/75/68/07/555756807.db2.gz IHFYEZVVROUPGW-NYYWCZLTSA-N 0 0 433.515 1.184 50 30 IDEARN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC#N ZINC000003771655 555946374 /nfs/dbraw/zinc/94/63/74/555946374.db2.gz CPGHNFDQBRCVEY-UHFFFAOYSA-N 0 0 443.222 1.116 50 30 IDEARN Oc1ccc2ccccc2c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009296491 556275451 /nfs/dbraw/zinc/27/54/51/556275451.db2.gz AMIUSBMWGRYUEF-HZHRSRAPSA-N 0 0 435.488 1.850 50 30 IDEARN CCOc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O ZINC000009296514 556275473 /nfs/dbraw/zinc/27/54/73/556275473.db2.gz RUIBFOHFTUSBRH-KGENOOAVSA-N 0 0 429.481 1.095 50 30 IDEARN Cc1ccc(Cn2c(NN=C3c4ccccc4NC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000009311095 556279260 /nfs/dbraw/zinc/27/92/60/556279260.db2.gz WZBGMKONTXPXTF-UHFFFAOYSA-N 0 0 443.467 1.559 50 30 IDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000013130322 556479703 /nfs/dbraw/zinc/47/97/03/556479703.db2.gz HINWCZCAPPEKEI-UHFFFAOYSA-N 0 0 431.426 1.403 50 30 IDEARN COC(=O)c1cccn2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12 ZINC000032892713 556520438 /nfs/dbraw/zinc/52/04/38/556520438.db2.gz HNZJMBPOBPWRIT-UHFFFAOYSA-N 0 0 439.497 1.499 50 30 IDEARN Cc1cc(C)c(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)[nH]1 ZINC000016513336 556613164 /nfs/dbraw/zinc/61/31/64/556613164.db2.gz GBEBENJVSOIQEB-UHFFFAOYSA-N 0 0 428.514 1.581 50 30 IDEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)N[C@H](C(=O)OC)C(C)C)CC2)c1=O ZINC000097937963 556626943 /nfs/dbraw/zinc/62/69/43/556626943.db2.gz HWAQVEFZFXSLEY-KRWDZBQOSA-N 0 0 442.520 1.443 50 30 IDEARN O=C(N=C1NCCS1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000016695350 556628582 /nfs/dbraw/zinc/62/85/82/556628582.db2.gz CONPIDUBFSMLJU-UHFFFAOYSA-N 0 0 425.532 1.468 50 30 IDEARN COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)c1 ZINC000017095406 556658854 /nfs/dbraw/zinc/65/88/54/556658854.db2.gz JPCAHHSSQOICNW-LDADJPATSA-N 0 0 427.504 1.778 50 30 IDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000013722557 556717312 /nfs/dbraw/zinc/71/73/12/556717312.db2.gz VHPPHDHSZWOZGV-LJQANCHMSA-N 0 0 425.489 1.722 50 30 IDEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCN1CCOCC1 ZINC000013722085 556717465 /nfs/dbraw/zinc/71/74/65/556717465.db2.gz ZZTWCAPRRCMARA-FQEVSTJZSA-N 0 0 440.500 1.946 50 30 IDEARN COc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1S(=O)(=O)N(C)C ZINC000013728662 556719892 /nfs/dbraw/zinc/71/98/92/556719892.db2.gz LVTFMFXXHIXOJE-UHFFFAOYSA-N 0 0 449.533 1.606 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c(C)n1 ZINC000013733097 556721308 /nfs/dbraw/zinc/72/13/08/556721308.db2.gz VHSBEQFMRRVOFX-IBGZPJMESA-N 0 0 426.473 1.987 50 30 IDEARN C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC(C)(C)C)CC2)C1=O ZINC000004630940 556808143 /nfs/dbraw/zinc/80/81/43/556808143.db2.gz DTRXXAPDSPMOLK-UHFFFAOYSA-N 0 0 427.549 1.938 50 30 IDEARN CCCNC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000046022163 557021746 /nfs/dbraw/zinc/02/17/46/557021746.db2.gz LXZHXYVABTZGPU-IBGZPJMESA-N 0 0 431.537 1.285 50 30 IDEARN Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc32)no1 ZINC000046145536 557044034 /nfs/dbraw/zinc/04/40/34/557044034.db2.gz FABBCYSNAKSRSP-UHFFFAOYSA-N 0 0 425.426 1.976 50 30 IDEARN O=C(COC(=O)c1n[nH]c2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000023943204 557126816 /nfs/dbraw/zinc/12/68/16/557126816.db2.gz MRMAVCGIZIYGRJ-UHFFFAOYSA-N 0 0 441.469 1.829 50 30 IDEARN Cc1cc(-c2csc(NC(=N)N)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc21 ZINC000025043020 557190457 /nfs/dbraw/zinc/19/04/57/557190457.db2.gz ASRNKCXSFBQXEB-UHFFFAOYSA-N 0 0 436.501 1.764 50 30 IDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100875671 557197360 /nfs/dbraw/zinc/19/73/60/557197360.db2.gz GDUPDAANXGQFJI-VZCXRCSSSA-N 0 0 429.479 1.511 50 30 IDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000011504851 557229758 /nfs/dbraw/zinc/22/97/58/557229758.db2.gz OHTTWFGGKUMFGW-JLXBBBJOSA-N 0 0 449.529 1.318 50 30 IDEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O ZINC000014110184 557304300 /nfs/dbraw/zinc/30/43/00/557304300.db2.gz PXPWUDFQNCKGQM-FQEVSTJZSA-N 0 0 426.454 1.367 50 30 IDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000102127973 557312855 /nfs/dbraw/zinc/31/28/55/557312855.db2.gz KEHFKXOWBBMBIF-VXGBXAGGSA-N 0 0 433.486 1.987 50 30 IDEARN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000102735362 557372845 /nfs/dbraw/zinc/37/28/45/557372845.db2.gz MYYBTPHYULJDBX-YDJIHCHBSA-N 0 0 441.459 1.983 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1 ZINC000102739181 557380276 /nfs/dbraw/zinc/38/02/76/557380276.db2.gz PHSFAVIHQGYIGZ-NHFXJNLRSA-N 0 0 437.500 1.632 50 30 IDEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1 ZINC000102740270 557380512 /nfs/dbraw/zinc/38/05/12/557380512.db2.gz NNVSGDNXJFODKE-NHFXJNLRSA-N 0 0 442.491 1.930 50 30 IDEARN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O ZINC000118916430 557405706 /nfs/dbraw/zinc/40/57/06/557405706.db2.gz TZEYKLAAPSZABE-HYISFEOESA-N 0 0 438.542 1.542 50 30 IDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102892192 557405860 /nfs/dbraw/zinc/40/58/60/557405860.db2.gz XHUSNXCKEGMKPH-GHNGSUTGSA-N 0 0 428.397 1.731 50 30 IDEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)s1 ZINC000102926370 557410065 /nfs/dbraw/zinc/41/00/65/557410065.db2.gz GJXKWWHMIWMHCJ-GROYHEBESA-N 0 0 428.514 1.909 50 30 IDEARN O=S(=O)(/N=C1\C=C2N(CCO)CCO[C@@]2(O)c2ccccc21)c1ccc(Cl)cc1 ZINC000102919737 557412389 /nfs/dbraw/zinc/41/23/89/557412389.db2.gz MNTPHSUBFKHGSB-WDWWVRLLSA-N 0 0 434.901 1.885 50 30 IDEARN COCCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccccc2OC)c1=O ZINC000034694409 557848792 /nfs/dbraw/zinc/84/87/92/557848792.db2.gz CEPAXWDCKXMQCS-UHFFFAOYSA-N 0 0 431.452 1.924 50 30 IDEARN CSCC[C@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O ZINC000018766928 557856849 /nfs/dbraw/zinc/85/68/49/557856849.db2.gz YNVOWDJRRUPQHE-MRXNPFEDSA-N 0 0 429.498 1.900 50 30 IDEARN C=CCN1c2ccccc2/C(=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)C1=O ZINC000001906123 562925395 /nfs/dbraw/zinc/92/53/95/562925395.db2.gz FZRBBCOQBHZGEI-HNENSFHCSA-N 0 0 428.473 1.553 50 30 IDEARN C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(C)c(C)c2c1=O ZINC000003258370 562933492 /nfs/dbraw/zinc/93/34/92/562933492.db2.gz HWQABGLXGQPTQO-UHFFFAOYSA-N 0 0 447.542 1.215 50 30 IDEARN Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000004039073 562941180 /nfs/dbraw/zinc/94/11/80/562941180.db2.gz BQSAKGGSQDRDBJ-NRFANRHFSA-N 0 0 447.495 1.948 50 30 IDEARN C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O ZINC000008686682 562962807 /nfs/dbraw/zinc/96/28/07/562962807.db2.gz LGUUACWQKXINRO-NSHDSACASA-N 0 0 427.573 1.602 50 30 IDEARN CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1 ZINC000009310196 562969164 /nfs/dbraw/zinc/96/91/64/562969164.db2.gz WZIHMBBGNGTRFX-UHFFFAOYSA-N 0 0 425.510 1.893 50 30 IDEARN C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccoc1C ZINC000009497038 562972322 /nfs/dbraw/zinc/97/23/22/562972322.db2.gz LJBCADWMSZHLPX-UHFFFAOYSA-N 0 0 428.474 1.775 50 30 IDEARN COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1 ZINC000003624866 568751845 /nfs/dbraw/zinc/75/18/45/568751845.db2.gz JSJOIGIVOQSWBO-VWNXMTODSA-N 0 0 437.448 1.239 50 30 IDEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O ZINC000014071201 568824694 /nfs/dbraw/zinc/82/46/94/568824694.db2.gz SXRIXZYRTPFATH-UHFFFAOYSA-N 0 0 444.797 1.855 50 30 IDEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(OC)cc3)CC2)cc1 ZINC000026075148 568862701 /nfs/dbraw/zinc/86/27/01/568862701.db2.gz KZFOLTUSRKPUDX-UHFFFAOYSA-N 0 0 427.526 1.565 50 30 IDEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000217592028 568883168 /nfs/dbraw/zinc/88/31/68/568883168.db2.gz UZXMHGRJFLKSAR-ZQAYVECASA-N 0 0 430.453 1.971 50 30 IDEARN C/C(Cl)=C/Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005909069 568940434 /nfs/dbraw/zinc/94/04/34/568940434.db2.gz KRVZVPVSLLQPFI-KBNINJOHSA-N 0 0 431.840 1.931 50 30 IDEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1 ZINC000065032449 569091437 /nfs/dbraw/zinc/09/14/37/569091437.db2.gz INRQTUDZGGJYFZ-UHFFFAOYSA-N 0 0 428.495 1.608 50 30 IDEARN Cn1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C#N)cc4)CC3)cc2oc1=O ZINC000065075745 569099772 /nfs/dbraw/zinc/09/97/72/569099772.db2.gz SZNOOWIGYDIASF-UHFFFAOYSA-N 0 0 426.454 1.150 50 30 IDEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)cc2C1=O ZINC000016984447 569169219 /nfs/dbraw/zinc/16/92/19/569169219.db2.gz ZVBBTSNCYUJKQU-JTQLQIEISA-N 0 0 427.438 1.813 50 30 IDEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccn1 ZINC000002372193 569180789 /nfs/dbraw/zinc/18/07/89/569180789.db2.gz YSHXBUPBUUKHOT-UHFFFAOYSA-N 0 0 430.515 1.904 50 30 IDEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000252610283 569195494 /nfs/dbraw/zinc/19/54/94/569195494.db2.gz HZVQBEMHLWZTOD-MRHCRTALSA-N 0 0 438.536 1.722 50 30 IDEARN COC(=O)[C@@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1ccc(OC)c(OC)c1 ZINC000252634846 569207769 /nfs/dbraw/zinc/20/77/69/569207769.db2.gz WRTHZMHZNDOZGW-YXTQBTIXSA-N 0 0 425.441 1.051 50 30 IDEARN CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NC)n(-c3ccccc3)c2=O)cc1OC ZINC000002435902 569303826 /nfs/dbraw/zinc/30/38/26/569303826.db2.gz RFJWNWPIQRNKGG-YNKLFESVSA-N 0 0 435.505 1.555 50 30 IDEARN COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(OC)c1 ZINC000013038104 569307609 /nfs/dbraw/zinc/30/76/09/569307609.db2.gz RYRUAAKFHBLHFT-UHFFFAOYSA-N 0 0 444.513 1.520 50 30 IDEARN CCN1C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)N(CC)C1=S ZINC000096248321 569387997 /nfs/dbraw/zinc/38/79/97/569387997.db2.gz LKVYUHZNDPFNKH-UHFFFAOYSA-N 0 0 438.531 1.334 50 30 IDEARN CCN1CCN(c2nc3ncn(C[C@@H](O)COc4ccc(C#N)cc4)c(=O)c3s2)CC1 ZINC000225660203 569406474 /nfs/dbraw/zinc/40/64/74/569406474.db2.gz BETCXMWUUJCEIH-MRXNPFEDSA-N 0 0 440.529 1.306 50 30 IDEARN C=CCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000002920446 569425395 /nfs/dbraw/zinc/42/53/95/569425395.db2.gz GMFGMELQHVLHMV-UHFFFAOYSA-N 0 0 444.250 1.779 50 30 IDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000003406661 569449963 /nfs/dbraw/zinc/44/99/63/569449963.db2.gz 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C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O ZINC000009003906 569496045 /nfs/dbraw/zinc/49/60/45/569496045.db2.gz VJAUETKVAZEWDW-GFCCVEGCSA-N 0 0 441.600 1.944 50 30 IDEARN Cc1cccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009012117 569496563 /nfs/dbraw/zinc/49/65/63/569496563.db2.gz MSNZSDAFJJKXSV-KZKMUKRCSA-N 0 0 448.483 1.618 50 30 IDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000009051727 569498744 /nfs/dbraw/zinc/49/87/44/569498744.db2.gz SIRILUMLMCTCRA-KRWDZBQOSA-N 0 0 433.889 1.745 50 30 IDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1 ZINC000009125310 569504642 /nfs/dbraw/zinc/50/46/42/569504642.db2.gz SOONKNTXFTYBIV-UHFFFAOYSA-N 0 0 427.482 1.405 50 30 IDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000009127353 569505140 /nfs/dbraw/zinc/50/51/40/569505140.db2.gz ULXSZJDPGIJQQU-UHFFFAOYSA-N 0 0 425.919 1.907 50 30 IDEARN C=CCNC(=S)NNC(=S)N=P(N1CCOCC1)(N1CCOCC1)C(C)(C)C ZINC000009144440 569507342 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IDEARN O=[N+]([O-])c1ccc(N=NCc2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008826686 527360258 /nfs/dbraw/zinc/36/02/58/527360258.db2.gz KETOMZCPURKWAV-YBFXNURJSA-N 0 0 434.430 1.790 50 30 IDEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(N2CCOCC2)ccn1 ZINC000023864751 527370196 /nfs/dbraw/zinc/37/01/96/527370196.db2.gz JWWCMHUBQQCBSD-UHFFFAOYSA-N 0 0 429.502 1.641 50 30 IDEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000013692941 527606039 /nfs/dbraw/zinc/60/60/39/527606039.db2.gz OPOUGNXIWROXJV-HXUWFJFHSA-N 0 0 439.516 1.733 50 30 IDEARN C=CCOC[C@H](O)CN1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000034691713 555804719 /nfs/dbraw/zinc/80/47/19/555804719.db2.gz NHTIPIFFDSEXPY-UXHICEINSA-N 0 0 432.517 1.532 50 30 IDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCO2 ZINC000004014500 555952890 /nfs/dbraw/zinc/95/28/90/555952890.db2.gz HSUSCEUDTZMNEH-HXUWFJFHSA-N 0 0 437.452 1.721 50 30 IDEARN CC(C)OC[C@H](O)Cn1c(N=NCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 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/nfs/dbraw/zinc/66/08/84/556660884.db2.gz IZTXFFFGPOBRFX-GOSISDBHSA-N 0 0 432.480 1.661 50 30 IDEARN CN(C)C(=NNc1ccc([N+](=O)[O-])cc1)P(=O)(N1CCOCC1)N1CCOCC1 ZINC000017293454 556674888 /nfs/dbraw/zinc/67/48/88/556674888.db2.gz SPGSBBOOHPLLPI-HTXNQAPBSA-N 0 0 426.414 1.697 50 30 IDEARN N#Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1 ZINC000033021224 556685816 /nfs/dbraw/zinc/68/58/16/556685816.db2.gz RNFUNFJEJLXJHR-OAHLLOKOSA-N 0 0 440.481 1.929 50 30 IDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000013722560 556717491 /nfs/dbraw/zinc/71/74/91/556717491.db2.gz VHPPHDHSZWOZGV-IBGZPJMESA-N 0 0 425.489 1.722 50 30 IDEARN CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1 ZINC000033171534 556882641 /nfs/dbraw/zinc/88/26/41/556882641.db2.gz LFWDVBURZMEGHC-UHFFFAOYSA-N 0 0 426.429 1.963 50 30 IDEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000023057985 556988451 /nfs/dbraw/zinc/98/84/51/556988451.db2.gz NZAMSPDXEBRUMY-UHFFFAOYSA-N 0 0 428.264 1.925 50 30 IDEARN CC(C)NC(=O)CN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@H]2CCCO2)CC1 ZINC000046022153 557021741 /nfs/dbraw/zinc/02/17/41/557021741.db2.gz GPNHFQOXOHOOKQ-LJQANCHMSA-N 0 0 431.537 1.283 50 30 IDEARN COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2C ZINC000046077342 557032973 /nfs/dbraw/zinc/03/29/73/557032973.db2.gz XIUHIXCUUMJELP-UHFFFAOYSA-N 0 0 433.424 1.270 50 30 IDEARN CCn1cc(C#N)c(=O)n(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1=O ZINC000010855457 557040301 /nfs/dbraw/zinc/04/03/01/557040301.db2.gz UJXVKSJRVDNBIT-FQEVSTJZSA-N 0 0 426.473 1.576 50 30 IDEARN COc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCCN2CCOCC2)cc1 ZINC000046134336 557040976 /nfs/dbraw/zinc/04/09/76/557040976.db2.gz VMWJAYNNCMMTJF-UHFFFAOYSA-N 0 0 426.473 1.954 50 30 IDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000017243139 557043825 /nfs/dbraw/zinc/04/38/25/557043825.db2.gz GFQFHTCZVZWJPY-HNNXBMFYSA-N 0 0 429.429 1.650 50 30 IDEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC(N(C)S(C)(=O)=O)CC2)c1C#N ZINC000048341099 557070460 /nfs/dbraw/zinc/07/04/60/557070460.db2.gz MZCBYULAVSWPJH-UHFFFAOYSA-N 0 0 447.561 1.912 50 30 IDEARN C=CCN1C(=O)/C(=C\c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S ZINC000033362131 557135226 /nfs/dbraw/zinc/13/52/26/557135226.db2.gz GHTRZJSOLIODBV-NTCAYCPXSA-N 0 0 446.554 1.811 50 30 IDEARN CC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000025757085 557224458 /nfs/dbraw/zinc/22/44/58/557224458.db2.gz OMHXSAMFEJVCPT-XQOWHXTBSA-N 0 0 448.512 1.072 50 30 in-vitro IDEARN O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000018099078 557236602 /nfs/dbraw/zinc/23/66/02/557236602.db2.gz MKYIOBGSZDLCBX-IAGOWNOFSA-N 0 0 444.513 1.437 50 30 IDEARN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1 ZINC000101183794 557262680 /nfs/dbraw/zinc/26/26/80/557262680.db2.gz HEOVIVQXDPCGKT-INIZCTEOSA-N 0 0 425.482 1.382 50 30 IDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000101311646 557272084 /nfs/dbraw/zinc/27/20/84/557272084.db2.gz UEKNSWRPECIZKE-OXLCNLPBSA-N 0 0 437.312 1.836 50 30 IDEARN CCn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)c1=O ZINC000024965622 557273041 /nfs/dbraw/zinc/27/30/41/557273041.db2.gz DYUUDNQKMSLDLL-UHFFFAOYSA-N 0 0 448.479 1.806 50 30 IDEARN COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NCCOC)cc(C#N)c1=O ZINC000014019382 557282733 /nfs/dbraw/zinc/28/27/33/557282733.db2.gz YFOQKLREEQSBNQ-UHFFFAOYSA-N 0 0 445.447 1.268 50 30 IDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000102127965 557312958 /nfs/dbraw/zinc/31/29/58/557312958.db2.gz KEHFKXOWBBMBIF-TXEJJXNPSA-N 0 0 433.486 1.987 50 30 IDEARN CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)N1CCOCC1 ZINC000014254533 557329762 /nfs/dbraw/zinc/32/97/62/557329762.db2.gz QGCVMPSRRSPINF-UHFFFAOYSA-N 0 0 434.562 1.186 50 30 IDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1 ZINC000102736824 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N#Cc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773058 569457298 /nfs/dbraw/zinc/45/72/98/569457298.db2.gz JDRVJZYGPSXALJ-QGZVFWFLSA-N 0 0 440.524 1.320 50 30 IDEARN CC(=O)O[C@H]1[C@H](OC2=CC(=O)c3ccccc3C2=O)OC[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008740047 569472793 /nfs/dbraw/zinc/47/27/93/569472793.db2.gz PBVBOLVTNHFTRS-WJMWBRGCSA-N 0 0 432.381 1.118 50 30 biogenic IDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000008869364 569480443 /nfs/dbraw/zinc/48/04/43/569480443.db2.gz ZLCYICIYKCVXCK-ISKFKSNPSA-N 0 0 437.448 1.383 50 30 IDEARN C=CCNC(=O)CN1CCN(C(=O)CSc2nncn2-c2cccc(Cl)c2)CC1 ZINC000040087824 569486808 /nfs/dbraw/zinc/48/68/08/569486808.db2.gz HIGMDWMJAIMNPW-UHFFFAOYSA-N 0 0 434.953 1.459 50 30 IDEARN CC(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000008937427 569488174 /nfs/dbraw/zinc/48/81/74/569488174.db2.gz KXFZZOCANZUOFO-UHFFFAOYSA-N 0 0 429.498 1.817 50 30 IDEARN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC000040114266 569489052 /nfs/dbraw/zinc/48/90/52/569489052.db2.gz MRBNVDUFURDSTH-UHFFFAOYSA-N 0 0 429.487 1.616 50 30 IDEARN CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccco3)nc(N3CCOCC3)c2CO1 ZINC000040284318 569497899 /nfs/dbraw/zinc/49/78/99/569497899.db2.gz DBSWLYKXTWXWLU-UHFFFAOYSA-N 0 0 426.473 1.929 50 30 IDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009274292 569518144 /nfs/dbraw/zinc/51/81/44/569518144.db2.gz QDUWJOOCJWSDCB-SELCWUDQSA-N 0 0 427.413 1.942 50 30 IDEARN C=CCNC(=O)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000009315532 569522136 /nfs/dbraw/zinc/52/21/36/569522136.db2.gz AEPJZBDCLYIMJU-INIZCTEOSA-N 0 0 444.513 1.568 50 30 IDEARN COc1ccc(OC)c(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009487088 569539675 /nfs/dbraw/zinc/53/96/75/569539675.db2.gz XHYLTWBZFWJZAV-LUYPJYQRSA-N 0 0 426.516 1.484 50 30 IDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000009489357 569539980 /nfs/dbraw/zinc/53/99/80/569539980.db2.gz VDDBDKFABJMYRU-MRXNPFEDSA-N 0 0 425.441 1.431 50 30 IDEARN Cc1ccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c(C)c1 ZINC000009509067 569542435 /nfs/dbraw/zinc/54/24/35/569542435.db2.gz VZZFJYNEEOXWHU-PPCHASGVSA-N 0 0 428.510 1.849 50 30 IDEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1ccccc1N(CC(=O)OC)C2=O ZINC000009695165 569561226 /nfs/dbraw/zinc/56/12/26/569561226.db2.gz ONIUWGGWBLEMQX-JOCHJYFZSA-N 0 0 426.425 1.215 50 30 IDEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1C#N ZINC000009729901 569564334 /nfs/dbraw/zinc/56/43/34/569564334.db2.gz SUPKMPWGLMOHNC-QGZVFWFLSA-N 0 0 448.487 1.547 50 30 IDEARN Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1 ZINC000010214147 569579063 /nfs/dbraw/zinc/57/90/63/569579063.db2.gz MDBMBRJYNBOCKX-UHFFFAOYSA-N 0 0 435.506 1.708 50 30 IDEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1 ZINC000012777333 518288701 /nfs/dbraw/zinc/28/87/01/518288701.db2.gz KQCJRIGPILWCDY-UHFFFAOYSA-N 0 0 427.526 1.360 50 30 IDEARN C#CCOC[C@H](O)CN(CCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1 ZINC000036207347 518309779 /nfs/dbraw/zinc/30/97/79/518309779.db2.gz GDMFRMSOVWIVHQ-OAHLLOKOSA-N 0 0 449.529 1.095 50 30 IDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)c1ccccc1)c1ccccc1O ZINC000009110933 518466834 /nfs/dbraw/zinc/46/68/34/518466834.db2.gz QDPSOOIGEPAXSZ-VEMXNMSTSA-N 0 0 434.456 1.699 50 30 IDEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1 ZINC000067285918 518865728 /nfs/dbraw/zinc/86/57/28/518865728.db2.gz SSAJRLGLCYMLNF-NRFANRHFSA-N 0 0 444.532 1.679 50 30 IDEARN C=CCNS(=O)(=O)c1ccc(C(=O)NCCn2c3ccccc3nc(C)c2=O)cc1 ZINC000095943974 518954363 /nfs/dbraw/zinc/95/43/63/518954363.db2.gz AHOPNJXFPFUTQA-UHFFFAOYSA-N 0 0 426.498 1.599 50 30 IDEARN C=CCOc1ccccc1CN(C(=O)CN1CCNC(=O)C1)c1ccc2c(c1)OCCO2 ZINC000057688361 519067722 /nfs/dbraw/zinc/06/77/22/519067722.db2.gz ALAXQNZAGVNGPU-UHFFFAOYSA-N 0 0 437.496 1.988 50 30 IDEARN C=CCn1c(N)cc(=O)nc1SCC(=O)N[C@H](CSCc1ccccc1)C(=O)OC ZINC000012417341 519195287 /nfs/dbraw/zinc/19/52/87/519195287.db2.gz GKAJCMBVOWVLKO-OAHLLOKOSA-N 0 0 448.570 1.695 50 30 IDEARN CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1CCCC2 ZINC000020592267 519459062 /nfs/dbraw/zinc/45/90/62/519459062.db2.gz HBCPINGTZZHKHT-UHFFFAOYSA-N 0 0 439.560 1.538 50 30 IDEARN CCCCN1C(C(C)=O)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O ZINC000021149326 520567117 /nfs/dbraw/zinc/56/71/17/520567117.db2.gz HSHDNSFYPDNLPP-UHFFFAOYSA-N 0 0 434.470 1.441 50 30 IDEARN CCCNC(=O)[C@@H]1CN(S(=O)(=O)C[C@@H]2CCCS(=O)(=O)C2)c2ccccc2O1 ZINC000328593609 521659096 /nfs/dbraw/zinc/65/90/96/521659096.db2.gz OBQNIHFWCKZPTJ-PBHICJAKSA-N 0 0 430.548 1.775 50 30 IDEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000021047104 521678169 /nfs/dbraw/zinc/67/81/69/521678169.db2.gz PICMRZWZSSXZGF-UHFFFAOYSA-N 0 0 445.564 1.819 50 30 IDEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(CC(=O)NC(C)C)CC1 ZINC000021046999 521678515 /nfs/dbraw/zinc/67/85/15/521678515.db2.gz KTJHDYBWWKHDSE-UHFFFAOYSA-N 0 0 433.553 1.722 50 30 IDEARN COc1c(Cl)cc(Cl)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO ZINC000005226279 521835625 /nfs/dbraw/zinc/83/56/25/521835625.db2.gz WFMJQHFTHHRJRR-DNTJNYDQSA-N 0 0 441.275 1.187 50 30 biogenic IDEARN COC(=O)c1cccc(N(CC#N)C(=O)C(=O)N(CC#N)c2cccc(C(=O)OC)c2)c1 ZINC000095836418 522220132 /nfs/dbraw/zinc/22/01/32/522220132.db2.gz FMCRGCKRKZWSFZ-UHFFFAOYSA-N 0 0 434.408 1.673 50 30 IDEARN CCn1c(=O)c(C(=O)COc2ccc(C#N)cc2OC)c(N)n(Cc2ccccc2)c1=O ZINC000012778695 523102162 /nfs/dbraw/zinc/10/21/62/523102162.db2.gz SXWOUMZCBPZDBR-UHFFFAOYSA-N 0 0 434.452 1.802 50 30 IDEARN COC(=O)CNC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000263586809 523195167 /nfs/dbraw/zinc/19/51/67/523195167.db2.gz YEGLMOQWEFKLPG-NVMNQCDNSA-N 0 0 427.409 1.988 50 30 biogenic IDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1F ZINC000102738111 523375466 /nfs/dbraw/zinc/37/54/66/523375466.db2.gz CYLFXSRXESBYLJ-YDJIHCHBSA-N 0 0 441.459 1.983 50 30 IDEARN COc1ccc(C(=O)NCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1OC ZINC000009544727 523688896 /nfs/dbraw/zinc/68/88/96/523688896.db2.gz LNXHUHOLHABZJE-UHFFFAOYSA-N 0 0 436.424 1.410 50 30 IDEARN CN(C)C(=O)[C@H]1CN(C(=O)c2cccc(CC#N)c2)CCN1C(=O)c1cccc(CC#N)c1 ZINC000083843993 524017645 /nfs/dbraw/zinc/01/76/45/524017645.db2.gz FXFNCXYUWFDPGM-JOCHJYFZSA-N 0 0 443.507 1.874 50 30 IDEARN COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000013690026 524107858 /nfs/dbraw/zinc/10/78/58/524107858.db2.gz FRTVZRSLRFKEEC-HXUWFJFHSA-N 0 0 440.500 1.946 50 30 IDEARN COc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000012926637 524938230 /nfs/dbraw/zinc/93/82/30/524938230.db2.gz KPNNYWFWBYGXSF-UHFFFAOYSA-N 0 0 429.498 1.869 50 30 IDEARN COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000013692325 525218532 /nfs/dbraw/zinc/21/85/32/525218532.db2.gz QNTRSMXPKISFEH-HXUWFJFHSA-N 0 0 440.500 1.946 50 30 IDEARN C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1 ZINC000020647848 525775149 /nfs/dbraw/zinc/77/51/49/525775149.db2.gz HVERIWQVTUNXGE-HNNXBMFYSA-N 0 0 437.500 1.238 50 30 IDEARN N#CC1(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCCC1 ZINC000057312632 526433313 /nfs/dbraw/zinc/43/33/13/526433313.db2.gz ZBTBOJFFGDFZDA-UHFFFAOYSA-N 0 0 440.935 1.960 50 30 IDEARN N#CCc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c1 ZINC000040130492 526486529 /nfs/dbraw/zinc/48/65/29/526486529.db2.gz LOHZALGJFYQKPQ-UHFFFAOYSA-N 0 0 427.511 1.904 50 30 IDEARN N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)C(=O)N3CCOCC3)CC1)CCC2 ZINC000020650756 526530782 /nfs/dbraw/zinc/53/07/82/526530782.db2.gz JMUVKIBLHRFBCC-UHFFFAOYSA-N 0 0 445.523 1.616 50 30 IDEARN N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000034853909 526743065 /nfs/dbraw/zinc/74/30/65/526743065.db2.gz PFTHWDJLVVPCIT-UHFFFAOYSA-N 0 0 429.458 1.411 50 30 IDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C\c2ccc3c(c2)OCO3)CC1 ZINC000033497387 526748455 /nfs/dbraw/zinc/74/84/55/526748455.db2.gz QOCQLCOCZMNSMA-VURMDHGXSA-N 0 0 425.466 1.833 50 30 IDEARN Cn1c(=O)c(-c2noc(CCC(=O)Nc3ccccc3C#N)n2)nn(-c2ccccc2)c1=O ZINC000035401940 527022078 /nfs/dbraw/zinc/02/20/78/527022078.db2.gz ZHNQQRNGWNCGBT-UHFFFAOYSA-N 0 0 443.423 1.424 50 30 IDEARN NC(=S)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000005316816 527110248 /nfs/dbraw/zinc/11/02/48/527110248.db2.gz DVRNLHRMJVKRNN-SITPEIFSSA-N 0 0 442.413 1.243 50 30 IDEARN NC(=S)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000095099961 527110287 /nfs/dbraw/zinc/11/02/87/527110287.db2.gz CUBWLRUJTSEZTO-MNAFEPAFSA-N 0 0 443.401 1.423 50 30 IDEARN Cn1c2[nH]c(=NN=Cc3ccc(OCc4ccccc4)cc3)n(CCO)c2c(=O)[nH]c1=O ZINC000009281674 527120670 /nfs/dbraw/zinc/12/06/70/527120670.db2.gz HTBSRZTXUNYJOU-YDZHTSKRSA-N 0 0 434.456 1.441 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1 ZINC000013690540 527223418 /nfs/dbraw/zinc/22/34/18/527223418.db2.gz SWUWNKIMLMIELU-HXUWFJFHSA-N 0 0 437.500 1.789 50 30 IDEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1 ZINC000048333684 527546369 /nfs/dbraw/zinc/54/63/69/527546369.db2.gz NDYNUQBMHMBAIS-GDBMZVCRSA-N 0 0 428.432 1.209 50 30 IDEARN Cn1nc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c2ccccc2c1=O ZINC000035351407 527547375 /nfs/dbraw/zinc/54/73/75/527547375.db2.gz QSTWECYPMFNCDT-UHFFFAOYSA-N 0 0 425.470 1.656 50 30 IDEARN COc1ccc(/C=N/n2cnc3c2c(=O)n(/N=C/c2ccc(OC)cc2)c(=O)n3C)cc1 ZINC000000971261 555591459 /nfs/dbraw/zinc/59/14/59/555591459.db2.gz ONKPAFJHCDOVJA-DWGHPKEWSA-N 0 0 432.440 1.678 50 30 IDEARN C=CCNC(=O)N1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)C1 ZINC000034692203 555805035 /nfs/dbraw/zinc/80/50/35/555805035.db2.gz MYZJBJIOGRYWCF-HXUWFJFHSA-N 0 0 434.512 1.197 50 30 IDEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000002892078 555859988 /nfs/dbraw/zinc/85/99/88/555859988.db2.gz HZVQBEMHLWZTOD-SHVGQUPYSA-N 0 0 438.536 1.722 50 30 IDEARN Cn1c2nc(N=NCc3ccccc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444800 556088005 /nfs/dbraw/zinc/08/80/05/556088005.db2.gz HUTGGWJWEYKGDN-PDYUXYPTSA-N 0 0 434.456 1.309 50 30 IDEARN CN(CC(=O)ONC(=N)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 ZINC000006574655 556095306 /nfs/dbraw/zinc/09/53/06/556095306.db2.gz JKKJUXUNYDYQTK-UHFFFAOYSA-N 0 0 426.292 1.933 50 30 IDEARN O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014084228 556364047 /nfs/dbraw/zinc/36/40/47/556364047.db2.gz KMSZDUREYLGHJE-UHFFFAOYSA-N 0 0 442.497 1.911 50 30 IDEARN C=CCNC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 ZINC000032809566 556394547 /nfs/dbraw/zinc/39/45/47/556394547.db2.gz ZYTYCHAWGFFFCK-LJQANCHMSA-N 0 0 433.574 1.997 50 30 IDEARN Brc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000015011532 556483498 /nfs/dbraw/zinc/48/34/98/556483498.db2.gz MSHAGUHSCXJYNG-DEDYPNTBSA-N 0 0 448.325 1.753 50 30 IDEARN C=CCO[C@H](C)C(=O)NC1CCC(NC(=O)C2CCN(C(=O)[C@@H](C)OCC=C)CC2)CC1 ZINC000072306370 556559920 /nfs/dbraw/zinc/55/99/20/556559920.db2.gz KINVBAFYNBBGIM-IGBVOLGGSA-N 0 0 449.592 1.951 50 30 IDEARN CCOc1ccc(C(=O)NCC(=O)N(CCC#N)CCN2CCOCC2)cc1OCC ZINC000072311448 556582598 /nfs/dbraw/zinc/58/25/98/556582598.db2.gz GIQCFSSBRVSGRZ-UHFFFAOYSA-N 0 0 432.521 1.288 50 30 IDEARN COc1ccccc1CNC(=O)C[C@H](C[NH+]1CCN(c2ncccc2C#N)CC1)C(=O)[O-] ZINC000071281780 556726460 /nfs/dbraw/zinc/72/64/60/556726460.db2.gz VSEOONOIVNETLT-LJQANCHMSA-N 0 0 437.500 1.491 50 30 IDEARN COc1ccc(C(=O)NCc2nnc(SCC(=O)NO)n2-c2cccc(F)c2)cc1 ZINC000009829540 556727083 /nfs/dbraw/zinc/72/70/83/556727083.db2.gz YEAHMGXFSJIQGA-UHFFFAOYSA-N 0 0 431.449 1.943 50 30 IDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 ZINC000019357547 556745443 /nfs/dbraw/zinc/74/54/43/556745443.db2.gz WSHCCWCJCXPIBX-UHFFFAOYSA-N 0 0 446.872 1.897 50 30 IDEARN Brc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000033152980 556878591 /nfs/dbraw/zinc/87/85/91/556878591.db2.gz MSHAGUHSCXJYNG-MOSHPQCFSA-N 0 0 448.325 1.753 50 30 IDEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc3c(c2)OCCO3)c1 ZINC000046135071 557041983 /nfs/dbraw/zinc/04/19/83/557041983.db2.gz VVDZPHLTXYHOKL-UHFFFAOYSA-N 0 0 440.500 1.997 50 30 IDEARN C/C(Cl)=C\Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000017250582 557042412 /nfs/dbraw/zinc/04/24/12/557042412.db2.gz KRVZVPVSLLQPFI-NMLBHNJLSA-N 0 0 431.840 1.931 50 30 IDEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1 ZINC000024204519 557140695 /nfs/dbraw/zinc/14/06/95/557140695.db2.gz YEKOSEDEFGEDTK-GPMSIDNRSA-N 0 0 425.489 1.559 50 30 IDEARN COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(C(=O)OC)c1 ZINC000100418425 557260121 /nfs/dbraw/zinc/26/01/21/557260121.db2.gz GRHLNUWLKKOVSW-CQSZACIVSA-N 0 0 428.441 1.978 50 30 IDEARN C#CCn1c2c(s/c1=N\C(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c(OC)ccc2OC ZINC000101125522 557261351 /nfs/dbraw/zinc/26/13/51/557261351.db2.gz KCQFSZWXBKXNRQ-UUPHZHHOSA-N 0 0 437.543 1.452 50 30 IDEARN 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/nfs/dbraw/zinc/03/97/27/557039727.db2.gz MUZZZEIJKXUGNP-UHFFFAOYSA-N 0 0 434.452 1.963 50 30 IDEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)c2)c1 ZINC000048333899 557068539 /nfs/dbraw/zinc/06/85/39/557068539.db2.gz QERBJQZBMPHALP-OUKQBFOZSA-N 0 0 443.459 1.922 50 30 IDEARN O=C(c1ccccc1OC[C@H]1CO1)N1CCN(C(=O)c2ccccc2OC[C@@H]2CO2)CC1 ZINC000018024601 557228895 /nfs/dbraw/zinc/22/88/95/557228895.db2.gz PGKIEASUPCXUNF-HDICACEKSA-N 0 0 438.480 1.840 50 30 IDEARN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1 ZINC000101136830 557261780 /nfs/dbraw/zinc/26/17/80/557261780.db2.gz BBWKTKLCLZHSJW-LJGAWZCMSA-N 0 0 436.482 1.915 50 30 biogenic,in-vitro IDEARN COc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1 ZINC000100593783 557265687 /nfs/dbraw/zinc/26/56/87/557265687.db2.gz AYBFBSZULDHMML-UHFFFAOYSA-N 0 0 442.560 1.683 50 30 IDEARN N#Cc1ccc(OCC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000014244317 557327355 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YEKOSEDEFGEDTK-FCEWJHQRSA-N 0 0 425.489 1.559 50 30 IDEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000012421166 557837763 /nfs/dbraw/zinc/83/77/63/557837763.db2.gz YUSBEDTULRLJST-UHFFFAOYSA-N 0 0 429.502 1.699 50 30 IDEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000003447241 562935987 /nfs/dbraw/zinc/93/59/87/562935987.db2.gz SNGLSPGRULDSCX-GFCCVEGCSA-N 0 0 439.584 1.917 50 30 IDEARN COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)N=C3NCCS3)n2C)cc1 ZINC000009263913 562968583 /nfs/dbraw/zinc/96/85/83/562968583.db2.gz RCHNWCWRQCAVIB-NSHDSACASA-N 0 0 434.547 1.626 50 30 IDEARN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O ZINC000253504101 568643123 /nfs/dbraw/zinc/64/31/23/568643123.db2.gz TZEYKLAAPSZABE-CQJCITNUSA-N 0 0 438.542 1.542 50 30 IDEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)Cn1nnc(-c2ccccc2)n1 ZINC000025165499 568645345 /nfs/dbraw/zinc/64/53/45/568645345.db2.gz VJPSNCQUUPQNBL-UHFFFAOYSA-N 0 0 445.462 1.868 50 30 IDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000003624655 568751660 /nfs/dbraw/zinc/75/16/60/568751660.db2.gz ZLCYICIYKCVXCK-UPVQGACJSA-N 0 0 437.448 1.383 50 30 IDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000003624823 568751863 /nfs/dbraw/zinc/75/18/63/568751863.db2.gz WFPLGBSHGZJROI-FYYLOGMGSA-N 0 0 425.412 1.514 50 30 IDEARN CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1 ZINC000257347418 568844104 /nfs/dbraw/zinc/84/41/04/568844104.db2.gz HMEOJLHSNFGTKQ-DGMCESFYSA-N 0 0 425.427 1.490 50 30 IDEARN C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1 ZINC000032579290 568866122 /nfs/dbraw/zinc/86/61/22/568866122.db2.gz FEJUOIWQQGYBCH-UHFFFAOYSA-N 0 0 431.518 1.605 50 30 IDEARN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1 ZINC000032579259 568866238 /nfs/dbraw/zinc/86/62/38/568866238.db2.gz JHVUUBSFPPVHQL-UHFFFAOYSA-N 0 0 431.518 1.354 50 30 IDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCCOC)=C(C)OC(N)=C2C(=O)OC ZINC000001792358 568907940 /nfs/dbraw/zinc/90/79/40/568907940.db2.gz RJOGLAJQLXFSKS-QFIPXVFZSA-N 0 0 428.441 1.294 50 30 IDEARN C/C(Cl)=C/Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C ZINC000005909060 568940336 /nfs/dbraw/zinc/94/03/36/568940336.db2.gz URHLRTGWALYJOL-NTMALXAHSA-N 0 0 427.852 1.345 50 30 IDEARN N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 ZINC000064921364 568985791 /nfs/dbraw/zinc/98/57/91/568985791.db2.gz VMPBCBGCXVOSAP-UHFFFAOYSA-N 0 0 440.481 1.929 50 30 IDEARN Cn1c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)cc2oc1=O ZINC000065075808 569099767 /nfs/dbraw/zinc/09/97/67/569099767.db2.gz JLPDWTZRDKAFHY-UHFFFAOYSA-N 0 0 444.444 1.289 50 30 IDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccccc3)sc2=C(C#N)[C@H]1c1ccccc1 ZINC000002274990 569217880 /nfs/dbraw/zinc/21/78/80/569217880.db2.gz RZJHQULBEIBGTI-CWDSQJGSSA-N 0 0 429.501 1.901 50 30 IDEARN Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)s1 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1.840 50 30 IDEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)c1O ZINC000009187720 569510377 /nfs/dbraw/zinc/51/03/77/569510377.db2.gz OLZFEWCLMIDTER-AUEPDCJTSA-N 0 0 438.419 1.771 50 30 IDEARN COc1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1S(=O)(=O)NC1CCCC1 ZINC000009338015 569523579 /nfs/dbraw/zinc/52/35/79/569523579.db2.gz AJDIQODNZHLELG-UHFFFAOYSA-N 0 0 446.533 1.456 50 30 IDEARN COc1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1S(=O)(=O)N1CCCC1 ZINC000009466980 569538335 /nfs/dbraw/zinc/53/83/35/569538335.db2.gz NHOUNRKLNCIUIV-UHFFFAOYSA-N 0 0 432.506 1.019 50 30 IDEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000009502074 569541695 /nfs/dbraw/zinc/54/16/95/569541695.db2.gz YGLROQCVEOCYTR-UHFFFAOYSA-N 0 0 443.481 1.241 50 30 IDEARN COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(C#N)cc3)CC2)cc1 ZINC000009676858 569559479 /nfs/dbraw/zinc/55/94/79/569559479.db2.gz VNMREJOZVNMFOL-UHFFFAOYSA-N 0 0 429.498 1.915 50 30 IDEARN N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1 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C#CCn1c2c(s/c1=N\C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c(OC)ccc2OC ZINC000101125518 518342357 /nfs/dbraw/zinc/34/23/57/518342357.db2.gz KCQFSZWXBKXNRQ-YSGBTYPNSA-N 0 0 437.543 1.452 50 30 IDEARN C=C(C)Cn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952567 518639344 /nfs/dbraw/zinc/63/93/44/518639344.db2.gz YSJJVPRVHXJNSI-UHFFFAOYSA-N 0 0 428.924 1.975 50 30 IDEARN C=CCN1/C(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000013625351 518822860 /nfs/dbraw/zinc/82/28/60/518822860.db2.gz DCMQEJLSFPIAEW-ZSGLKTKSSA-N 0 0 426.516 1.609 50 30 IDEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc([N+](=O)[O-])cc3)NC(=O)N2)CC1 ZINC000067286422 518866183 /nfs/dbraw/zinc/86/61/83/518866183.db2.gz QPMBQBZAFRHIBC-IBGZPJMESA-N 0 0 429.477 1.570 50 30 IDEARN C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCCN2CCOCC2)c1=N ZINC000013464928 518932278 /nfs/dbraw/zinc/93/22/78/518932278.db2.gz QIZVPUOSJWSMSU-UHFFFAOYSA-N 0 0 436.516 1.075 50 30 IDEARN 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N#Cc1c(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cn2ccccc12 ZINC000036396535 569098929 /nfs/dbraw/zinc/09/89/29/569098929.db2.gz WOCLDHPHPPTHIS-UHFFFAOYSA-N 0 0 440.481 1.652 50 30 IDEARN N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000036398742 569101418 /nfs/dbraw/zinc/10/14/18/569101418.db2.gz ZIPXKEJNUYANSA-UHFFFAOYSA-N 0 0 448.526 1.336 50 30 IDEARN CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O ZINC000250830876 569157391 /nfs/dbraw/zinc/15/73/91/569157391.db2.gz RBCLSYRDYAVQGI-NXNFSMPISA-N 0 0 445.509 1.630 50 30 biogenic IDEARN C=CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000014353009 569158637 /nfs/dbraw/zinc/15/86/37/569158637.db2.gz KSMUTTWLFGBDEW-CYBMUJFWSA-N 0 0 440.465 1.185 50 30 IDEARN C=CCn1c(=O)c(=C2Sc3ccc(OC)cc3N2CC)sc1=C1C(=O)NN=C1C ZINC000252669632 569209826 /nfs/dbraw/zinc/20/98/26/569209826.db2.gz IENXRYYTBWQKQD-UHFFFAOYSA-N 0 0 428.539 1.459 50 30 IDEARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O ZINC000013015540 569307125 /nfs/dbraw/zinc/30/71/25/569307125.db2.gz CIYXGORDGRIPAN-UHFFFAOYSA-N 0 0 444.513 1.305 50 30 IDEARN CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000013022919 569307252 /nfs/dbraw/zinc/30/72/52/569307252.db2.gz YMDDTGJRDQFFLX-UHFFFAOYSA-N 0 0 440.525 1.730 50 30 IDEARN CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C#N)n2C(=O)[C@@H](c2ccncc2)S1 ZINC000013152994 569312038 /nfs/dbraw/zinc/31/20/38/569312038.db2.gz LAIFIFKKBBFKRT-FERCGXDMSA-N 0 0 431.477 1.360 50 30 IDEARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1cc(C#N)ccc1=O ZINC000328593561 569317445 /nfs/dbraw/zinc/31/74/45/569317445.db2.gz JCTQNDNGVXIFCX-UHFFFAOYSA-N 0 0 432.458 1.038 50 30 IDEARN CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC(=O)N1 ZINC000095456858 569368899 /nfs/dbraw/zinc/36/88/99/569368899.db2.gz IGJOISJAOJPVDD-OAHLLOKOSA-N 0 0 431.468 1.634 50 30 IDEARN C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000057364651 569432165 /nfs/dbraw/zinc/43/21/65/569432165.db2.gz NULCVORTUUGBRT-OAHLLOKOSA-N 0 0 443.485 1.800 50 30 IDEARN NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000003318360 569445866 /nfs/dbraw/zinc/44/58/66/569445866.db2.gz AOHQZYXPOFUJQM-UHFFFAOYSA-N 0 0 426.498 1.328 50 30 IDEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O ZINC000003567725 569454124 /nfs/dbraw/zinc/45/41/24/569454124.db2.gz SBGWTOKKKBMBPP-UHFFFAOYSA-N 0 0 438.436 1.959 50 30 IDEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O ZINC000031458158 569456516 /nfs/dbraw/zinc/45/65/16/569456516.db2.gz SONQTOSDMOKEKK-UHFFFAOYSA-N 0 0 447.417 1.584 50 30 IDEARN CN(C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C)C1(C#N)CCCCC1 ZINC000008705825 569470391 /nfs/dbraw/zinc/47/03/91/569470391.db2.gz YNACVZQIAXIUQJ-HSZRJFAPSA-N 0 0 438.484 1.823 50 30 IDEARN CCOC(=O)c1cccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c1 ZINC000040059515 569484734 /nfs/dbraw/zinc/48/47/34/569484734.db2.gz XCZVGCIOAFCWMI-MRXNPFEDSA-N 0 0 427.457 1.225 50 30 IDEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000008995632 569495694 /nfs/dbraw/zinc/49/56/94/569495694.db2.gz PTCKZDIUMDEPJO-LPPOJEDISA-N 0 0 426.516 1.484 50 30 IDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1)c1ccccc1O ZINC000009110932 569502282 /nfs/dbraw/zinc/50/22/82/569502282.db2.gz QDPSOOIGEPAXSZ-GDQCRLHRSA-N 0 0 434.456 1.699 50 30 IDEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 ZINC000009283807 569518963 /nfs/dbraw/zinc/51/89/63/569518963.db2.gz INHBTNNKMFYOMQ-UHFFFAOYSA-N 0 0 446.872 1.822 50 30 IDEARN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1\S/C(=N/S(=O)(=O)c2ccccc2)NC1=O ZINC000009312215 569521887 /nfs/dbraw/zinc/52/18/87/569521887.db2.gz FAJRVLBSDPFARW-BUHFOSPRSA-N 0 0 430.423 1.866 50 30 IDEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000009446699 569535935 /nfs/dbraw/zinc/53/59/35/569535935.db2.gz LFWNPCGDURULSC-NKCPDTNGSA-N 0 0 434.923 1.605 50 30 IDEARN Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)sc2[nH]cnc(=O)c12 ZINC000009463437 569537523 /nfs/dbraw/zinc/53/75/23/569537523.db2.gz XBNVSHBJFBJKSD-UHFFFAOYSA-N 0 0 443.510 1.311 50 30 IDEARN COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)c1 ZINC000009561991 569547209 /nfs/dbraw/zinc/54/72/09/569547209.db2.gz GRKCWVIGRLCHSO-UHFFFAOYSA-N 0 0 425.441 1.924 50 30 IDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000009641977 569555812 /nfs/dbraw/zinc/55/58/12/569555812.db2.gz JVRJUYMOSQKREP-UHFFFAOYSA-N 0 0 436.925 1.664 50 30 IDEARN C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C#N)c1 ZINC000009787447 569567966 /nfs/dbraw/zinc/56/79/66/569567966.db2.gz FCRVNTSBYDKCKB-CQSZACIVSA-N 0 0 440.481 1.947 50 30 IDEARN CCOC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)sc2c1CC[C@@H](C)C2 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XOFCBILNXKOCJX-UHFFFAOYSA-N 0 0 427.486 1.386 50 30 IDEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2 ZINC000013550417 132349538 /nfs/dbraw/zinc/34/95/38/132349538.db2.gz DUUKPJFIFYFCCT-INIZCTEOSA-N 0 0 425.533 1.509 50 30 IDEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 ZINC000058481347 518287937 /nfs/dbraw/zinc/28/79/37/518287937.db2.gz FVGHDCPRUCJXMA-UHFFFAOYSA-N 0 0 438.509 1.718 50 30 IDEARN CC(C)OC[C@H](O)Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005313573 518453371 /nfs/dbraw/zinc/45/33/71/518453371.db2.gz HJEOVDMLCXSZDO-DMLJIOBRSA-N 0 0 448.911 1.699 50 30 IDEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(=O)oc2c1 ZINC000008879682 518616914 /nfs/dbraw/zinc/61/69/14/518616914.db2.gz BKTNYFSJVQWPRE-MSOLQXFVSA-N 0 0 435.498 1.263 50 30 biogenic IDEARN C=CCN(CC=C)C(=O)COC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000036252321 518763072 /nfs/dbraw/zinc/76/30/72/518763072.db2.gz NIVOKWZTDVOHOR-UHFFFAOYSA-N 0 0 438.502 1.260 50 30 IDEARN C=CCN1C2=C(C(=O)N(CCN3CCOCC3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000035834838 518856015 /nfs/dbraw/zinc/85/60/15/518856015.db2.gz IAXRDSZDXHDOQT-OAQYLSRUSA-N 0 0 442.516 1.385 50 30 IDEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)OC)CC1 ZINC000022760416 518888373 /nfs/dbraw/zinc/88/83/73/518888373.db2.gz WFAOZCHYSRPNDM-UHFFFAOYSA-N 0 0 443.331 1.638 50 30 IDEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1 ZINC000021935361 518957805 /nfs/dbraw/zinc/95/78/05/518957805.db2.gz VWNUNCWMZTVYCP-UHFFFAOYSA-N 0 0 429.542 1.913 50 30 IDEARN C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)NCc2ccccc2)c1=O ZINC000021655866 519162412 /nfs/dbraw/zinc/16/24/12/519162412.db2.gz IBQWZTJRDVHHBQ-UHFFFAOYSA-N 0 0 427.530 1.968 50 30 IDEARN C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000012851163 519202581 /nfs/dbraw/zinc/20/25/81/519202581.db2.gz SRKPCJNOJNGGRE-HNNXBMFYSA-N 0 0 446.552 1.960 50 30 IDEARN C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccncc1 ZINC000013134025 519222097 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523267040 /nfs/dbraw/zinc/26/70/40/523267040.db2.gz DCPPROQGCYMUCZ-MRXNPFEDSA-N 0 0 444.513 1.385 50 30 IDEARN COCCNC(=O)CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000012391908 523891791 /nfs/dbraw/zinc/89/17/91/523891791.db2.gz VSSZTXISMIUUKN-UHFFFAOYSA-N 0 0 432.502 1.102 50 30 IDEARN COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009235526 523943910 /nfs/dbraw/zinc/94/39/10/523943910.db2.gz MVVZHBNGUZMTNL-UCPXIFCCSA-N 0 0 426.560 1.999 50 30 IDEARN COc1ccc(S(N)(=O)=O)c(OC)c1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000095993691 525097241 /nfs/dbraw/zinc/09/72/41/525097241.db2.gz HYIMYDSQPFWCCZ-MRXNPFEDSA-N 0 0 444.513 1.201 50 30 IDEARN COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000010453733 525099203 /nfs/dbraw/zinc/09/92/03/525099203.db2.gz CCCDFJRSJDQNRK-UHFFFAOYSA-N 0 0 435.433 1.585 50 30 IDEARN C[C@]12c3[nH]c4ccccc4c3CCN1C(=O)CN(/N=C/C(=O)NCc1ccncc1)C2=O ZINC000012296706 525358033 /nfs/dbraw/zinc/35/80/33/525358033.db2.gz 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1.879 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)cc1 ZINC000012852138 526681373 /nfs/dbraw/zinc/68/13/73/526681373.db2.gz SYHJQGWKILKCSD-UHFFFAOYSA-N 0 0 435.509 1.950 50 30 IDEARN Cc1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020592252 526967463 /nfs/dbraw/zinc/96/74/63/526967463.db2.gz KCVMAMCOAZTJEZ-MRXNPFEDSA-N 0 0 441.532 1.057 50 30 IDEARN Cn1c(=O)c(C#N)c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n(C)c1=O ZINC000022194511 527022978 /nfs/dbraw/zinc/02/29/78/527022978.db2.gz ODWJZYWBAHCOJS-UHFFFAOYSA-N 0 0 428.802 1.349 50 30 IDEARN NC(=O)c1ccccc1OCC#CCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3 ZINC000090743715 527092049 /nfs/dbraw/zinc/09/20/49/527092049.db2.gz NARKJRNKNUCTJR-AWEZNQCLSA-N 0 0 438.509 1.066 50 30 IDEARN NNC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000005398920 527269025 /nfs/dbraw/zinc/26/90/25/527269025.db2.gz KQWVLXWJPBPFHL-VRHSPDTKSA-N 0 0 447.864 1.673 50 30 IDEARN O=C(Cc1csc(N2CCCC2=O)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014083641 527337059 /nfs/dbraw/zinc/33/70/59/527337059.db2.gz VXVKKFLFFZEJDU-UHFFFAOYSA-N 0 0 447.542 1.922 50 30 IDEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000048333687 527545940 /nfs/dbraw/zinc/54/59/40/527545940.db2.gz NDYNUQBMHMBAIS-HOCLYGCPSA-N 0 0 428.432 1.209 50 30 IDEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000013691764 527606901 /nfs/dbraw/zinc/60/69/01/527606901.db2.gz HEAAUSIUHJKLIT-LJQANCHMSA-N 0 0 425.489 1.342 50 30 IDEARN NC(=O)CN1C(C(=O)c2ccccc2)=C(N2CCOCC2)c2ccccc2S1(=O)=O ZINC000000779490 555554508 /nfs/dbraw/zinc/55/45/08/555554508.db2.gz BWLMTMYCJQGHKD-UHFFFAOYSA-N 0 0 427.482 1.060 50 30 IDEARN CCOC(=O)CN1c2ccccc2[C@]2(C1=O)C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC ZINC000000989400 555595608 /nfs/dbraw/zinc/59/56/08/555595608.db2.gz FWVFZJKFGAVLMQ-QFIPXVFZSA-N 0 0 428.441 1.461 50 30 IDEARN COCCn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002275753 555764719 /nfs/dbraw/zinc/76/47/19/555764719.db2.gz NHRFJJDNYDGSLH-ULCUFOFXSA-N 0 0 447.293 1.903 50 30 IDEARN C=CCNC(=O)N1CCO[C@H](CN(CCN2CCOCC2)C(=O)c2ccc(OC)cc2)C1 ZINC000034692217 555805089 /nfs/dbraw/zinc/80/50/89/555805089.db2.gz GRMVNANVCKBKHS-OAQYLSRUSA-N 0 0 446.548 1.066 50 30 IDEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000005360506 556048301 /nfs/dbraw/zinc/04/83/01/556048301.db2.gz CIAJMIKOQVSIKU-ZVHZXABRSA-N 0 0 431.500 1.994 50 30 IDEARN COc1ccc(CCNC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccco3)S2)cc1OC ZINC000002736085 556135441 /nfs/dbraw/zinc/13/54/41/556135441.db2.gz QJVCLBRRWHPURU-ORWNMUSCSA-N 0 0 430.486 1.967 50 30 IDEARN CCOc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC ZINC000008397542 556164161 /nfs/dbraw/zinc/16/41/61/556164161.db2.gz YHHMJPMMXHSBTK-PXLXIMEGSA-N 0 0 443.508 1.398 50 30 IDEARN COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OCC(N)=O ZINC000013914768 556332239 /nfs/dbraw/zinc/33/22/39/556332239.db2.gz LCEAGEUGAVSMKV-CQSZACIVSA-N 0 0 428.308 1.704 50 30 IDEARN Cc1ccc(Cn2c(NN=C3c4ccccc4NC3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000013633393 556540245 /nfs/dbraw/zinc/54/02/45/556540245.db2.gz XLDWFWGPUGXHKC-UHFFFAOYSA-N 0 0 429.440 1.548 50 30 IDEARN C=CCO[C@@H](C)C(=O)NC1CCC(NC(=O)C2CCN(C(=O)[C@H](C)OCC=C)CC2)CC1 ZINC000072306371 556559914 /nfs/dbraw/zinc/55/99/14/556559914.db2.gz KINVBAFYNBBGIM-KHQYNDFOSA-N 0 0 449.592 1.951 50 30 IDEARN C[C@@H]1C[S@@](=O)CCN1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000072308395 556566229 /nfs/dbraw/zinc/56/62/29/556566229.db2.gz MRKAXVMQNMEEAS-WQIZZMQYSA-N 0 0 440.591 1.329 50 30 IDEARN CC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000248291070 556678598 /nfs/dbraw/zinc/67/85/98/556678598.db2.gz SVQFZJWADQLRTK-VAMGGRTRSA-N 0 0 435.528 1.968 50 30 IDEARN Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](N3C(=O)c4ccccc4C3=O)[C@H]3CO[C@@H]2O3)cc1 ZINC000005225152 556744620 /nfs/dbraw/zinc/74/46/20/556744620.db2.gz HNBAANRXJPVKLZ-PMNNYKSVSA-N 0 0 441.465 1.439 50 30 IDEARN CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1 ZINC000002636257 556801282 /nfs/dbraw/zinc/80/12/82/556801282.db2.gz SCXFVENYQZYDMK-UHFFFAOYSA-N 0 0 428.474 1.401 50 30 IDEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N(CCO)Cc1ccccc1 ZINC000005456781 556808440 /nfs/dbraw/zinc/80/84/40/556808440.db2.gz IZQACCUTDNQMGL-RBUKOAKNSA-N 0 0 445.566 1.811 50 30 IDEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000046021911 557021373 /nfs/dbraw/zinc/02/13/73/557021373.db2.gz OXMHWSCIXMYFRM-UHFFFAOYSA-N 0 0 431.537 1.429 50 30 IDEARN Cc1cn(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(=O)n1-c1ccc(C#N)cc1 ZINC000048354611 557072905 /nfs/dbraw/zinc/07/29/05/557072905.db2.gz URIGKVYIVFUGAT-FQEVSTJZSA-N 0 0 442.541 1.777 50 30 IDEARN COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O ZINC000100989008 557209170 /nfs/dbraw/zinc/20/91/70/557209170.db2.gz MNSXDJKNANGPME-ZXFNSSOYSA-N 0 0 447.516 1.194 50 30 IDEARN C=CCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1nc1ccccn1c2=O ZINC000101157983 557257153 /nfs/dbraw/zinc/25/71/53/557257153.db2.gz VRQPNIHARUCDHE-UHFFFAOYSA-N 0 0 429.436 1.973 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1 ZINC000023702836 557371773 /nfs/dbraw/zinc/37/17/73/557371773.db2.gz KOMGJHYBIKDCEA-UHFFFAOYSA-N 0 0 431.518 1.077 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1 ZINC000102736427 557374049 /nfs/dbraw/zinc/37/40/49/557374049.db2.gz KTFXULDRYYJNEC-YDJIHCHBSA-N 0 0 437.500 1.632 50 30 IDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F ZINC000102741087 557376005 /nfs/dbraw/zinc/37/60/05/557376005.db2.gz ACXFEQILUBEQRC-LFVOPCPISA-N 0 0 428.464 1.920 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1 ZINC000102747649 557378922 /nfs/dbraw/zinc/37/89/22/557378922.db2.gz AYBMDUBORUZDTD-YDJIHCHBSA-N 0 0 440.475 1.986 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)n1 ZINC000102739182 557380254 /nfs/dbraw/zinc/38/02/54/557380254.db2.gz PHSFAVIHQGYIGZ-YDJIHCHBSA-N 0 0 437.500 1.632 50 30 IDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1 ZINC000102738793 557380271 /nfs/dbraw/zinc/38/02/71/557380271.db2.gz FSBGYPVRMFZPOY-NHFXJNLRSA-N 0 0 440.475 1.986 50 30 IDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102739565 557380545 /nfs/dbraw/zinc/38/05/45/557380545.db2.gz PMHMPCSBFRDXHR-WOOAAIBNSA-N 0 0 425.489 1.566 50 30 IDEARN COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCN1CCOCC1 ZINC000102752227 557383165 /nfs/dbraw/zinc/38/31/65/557383165.db2.gz QDQNHQGJYTWSKU-NHFXJNLRSA-N 0 0 440.500 1.789 50 30 IDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000102866189 557404472 /nfs/dbraw/zinc/40/44/72/557404472.db2.gz HDVHUKKLECSASX-GHNGSUTGSA-N 0 0 428.397 1.731 50 30 IDEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 ZINC000009144644 562967873 /nfs/dbraw/zinc/96/78/73/562967873.db2.gz UXBOWEKLYLBZII-UHFFFAOYSA-N 0 0 445.497 1.914 50 30 IDEARN CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025848245 568784976 /nfs/dbraw/zinc/78/49/76/568784976.db2.gz DMOVMLZYIOVMRU-UHFFFAOYSA-N 0 0 431.499 1.135 50 30 IDEARN COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C(=O)C#Cc1ccccc1)CC2 ZINC000012047438 568821503 /nfs/dbraw/zinc/82/15/03/568821503.db2.gz KYJKZWJYOGXQFX-UHFFFAOYSA-N 0 0 445.475 1.816 50 30 IDEARN C=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)n2)n[nH]c1=S ZINC000023041844 568859296 /nfs/dbraw/zinc/85/92/96/568859296.db2.gz DCTOQDDDSMYJAC-GOSISDBHSA-N 0 0 447.546 1.833 50 30 IDEARN COC1=C/C(=C/c2c(N)n3c(nc2=O)sc2cc(S(C)(=O)=O)ccc23)C=CC1=O ZINC000015952516 568859425 /nfs/dbraw/zinc/85/94/25/568859425.db2.gz SOUCSLKSXWEJMT-JXMROGBWSA-N 0 0 429.479 1.948 50 30 IDEARN C=CCN(C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1nc2c(s1)CCCC2 ZINC000023656592 568860097 /nfs/dbraw/zinc/86/00/97/568860097.db2.gz IHQGSYKQWBIZAJ-ZDUSSCGKSA-N 0 0 436.559 1.706 50 30 IDEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2nccn2C)c2ccc(OC)cc2)cc1 ZINC000029133515 568864722 /nfs/dbraw/zinc/86/47/22/568864722.db2.gz SXSSWLFWDHZTFT-FQEVSTJZSA-N 0 0 438.509 1.860 50 30 IDEARN COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)c3cccc(F)c3C#N)C2)cc1 ZINC000089453896 568925288 /nfs/dbraw/zinc/92/52/88/568925288.db2.gz KTXYPUFCFDCHNK-UHFFFAOYSA-N 0 0 425.463 1.057 50 30 IDEARN N#Cc1ccc(NC(=O)Cn2nc3c(N4CCc5ccccc5C4)nccn3c2=O)cc1 ZINC000065151570 569111382 /nfs/dbraw/zinc/11/13/82/569111382.db2.gz FJMYWXNJNMUHCO-UHFFFAOYSA-N 0 0 425.452 1.964 50 30 IDEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(CCO)CCNC(=O)OC(C)(C)C)c1 ZINC000170596859 569141888 /nfs/dbraw/zinc/14/18/88/569141888.db2.gz YRZIRLVUUARCOX-UHFFFAOYSA-N 0 0 427.523 1.110 50 30 IDEARN CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O ZINC000250830873 569157443 /nfs/dbraw/zinc/15/74/43/569157443.db2.gz RBCLSYRDYAVQGI-CRSSMBPESA-N 0 0 445.509 1.630 50 30 biogenic IDEARN 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Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccccc1S(=O)(=O)N(C)C ZINC000025085252 568635572 /nfs/dbraw/zinc/63/55/72/568635572.db2.gz MKTVSBKTDBCXJT-UHFFFAOYSA-N 0 0 440.529 1.717 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000025177897 568646769 /nfs/dbraw/zinc/64/67/69/568646769.db2.gz IWMHGRFYGCUOMP-UHFFFAOYSA-N 0 0 443.485 1.802 50 30 IDEARN CC(C)Cn1c(CCC(N)=O)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S ZINC000025528914 568662817 /nfs/dbraw/zinc/66/28/17/568662817.db2.gz YHFVCIOROWWEST-UHFFFAOYSA-N 0 0 428.566 1.534 50 30 IDEARN CC(C)CN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000003624859 568751810 /nfs/dbraw/zinc/75/18/10/568751810.db2.gz ORRADQPUSCQRNF-GGAORHGYSA-N 0 0 425.412 1.369 50 30 IDEARN C#CCN(C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000083812523 568782582 /nfs/dbraw/zinc/78/25/82/568782582.db2.gz VGLOEEOXAKIMDH-NVXWUHKLSA-N 0 0 442.459 1.703 50 30 IDEARN C#CCN(C(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)[C@H]1CCS(=O)(=O)C1 ZINC000083812525 568782597 /nfs/dbraw/zinc/78/25/97/568782597.db2.gz VGLOEEOXAKIMDH-WBVHZDCISA-N 0 0 442.459 1.703 50 30 IDEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O ZINC000014244124 568825599 /nfs/dbraw/zinc/82/55/99/568825599.db2.gz ZPEYCIOAXPCFRJ-DZGCQCFKSA-N 0 0 448.497 1.050 50 30 IDEARN C=CCNC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1 ZINC000015415410 568828467 /nfs/dbraw/zinc/82/84/67/568828467.db2.gz ODRXSBVPJSKGLQ-IBGZPJMESA-N 0 0 448.483 1.893 50 30 biogenic IDEARN C=CCNC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1 ZINC000015415407 568828511 /nfs/dbraw/zinc/82/85/11/568828511.db2.gz ODRXSBVPJSKGLQ-LJQANCHMSA-N 0 0 448.483 1.893 50 30 biogenic IDEARN C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)NC1=S ZINC000015722706 568828680 /nfs/dbraw/zinc/82/86/80/568828680.db2.gz MSZBKRAPNJJVFX-UITAMQMPSA-N 0 0 444.250 1.818 50 30 IDEARN N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1 ZINC000006148143 568846409 /nfs/dbraw/zinc/84/64/09/568846409.db2.gz XSLGUNRFWBVMAW-PWBLIZTRSA-N 0 0 428.473 1.706 50 30 IDEARN C=CCn1c(SCC(=O)NC(=O)NC)nnc1[C@H]1CC(c2ccccc2)=NNC1=O ZINC000019897578 568855403 /nfs/dbraw/zinc/85/54/03/568855403.db2.gz IGQJYSMDPNSFLB-CYBMUJFWSA-N 0 0 427.490 1.020 50 30 IDEARN NC(N)=NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)cc1 ZINC000006445351 568907327 /nfs/dbraw/zinc/90/73/27/568907327.db2.gz GTYBLSKWYGTUSB-UHFFFAOYSA-N 0 0 431.390 1.757 50 30 IDEARN C#CCOCCC(=O)OC[C@H]1C[C@@H](OC(=O)CCOCC#C)CN1C(=O)OC(C)(C)C ZINC000170617200 569147174 /nfs/dbraw/zinc/14/71/74/569147174.db2.gz QOESFQUAYJSPDO-QZTJIDSGSA-N 0 0 437.489 1.531 50 30 IDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 ZINC000017224499 569176161 /nfs/dbraw/zinc/17/61/61/569176161.db2.gz BADFQZAHDMUVIA-CQSZACIVSA-N 0 0 439.468 1.988 50 30 IDEARN COCCCn1c(=O)c(=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc1=C(C#N)C#N ZINC000252587423 569191642 /nfs/dbraw/zinc/19/16/42/569191642.db2.gz YDWVTGYSWVVXNR-UHFFFAOYSA-N 0 0 439.497 1.481 50 30 IDEARN COc1ccc(C=Nn2cnc3c2c(=O)n(N=Cc2ccc(OC)cc2)c(=O)n3C)cc1 ZINC000252623260 569202172 /nfs/dbraw/zinc/20/21/72/569202172.db2.gz ONKPAFJHCDOVJA-UHFFFAOYSA-N 0 0 432.440 1.678 50 30 IDEARN C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530403 569283747 /nfs/dbraw/zinc/28/37/47/569283747.db2.gz ADHLLVLYTWRLEA-HASHLZBASA-N 0 0 447.572 1.762 50 30 biogenic IDEARN CCOC(=O)CN1c2ccccc2[C@@]2(C1=O)C(C(=O)OC)=C(N)OC1=C2C(=O)CCC1 ZINC000002373635 569289236 /nfs/dbraw/zinc/28/92/36/569289236.db2.gz WELJMKPVKOZYKL-QFIPXVFZSA-N 0 0 426.425 1.215 50 30 IDEARN O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000009051190 569293151 /nfs/dbraw/zinc/29/31/51/569293151.db2.gz CRYCNCPREXWSOF-UHFFFAOYSA-N 0 0 436.519 1.108 50 30 IDEARN COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1 ZINC000002416590 569301452 /nfs/dbraw/zinc/30/14/52/569301452.db2.gz IXOCTGCHHLWVDL-GGQBFWCMSA-N 0 0 447.516 1.269 50 30 IDEARN CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C ZINC000012993923 569305948 /nfs/dbraw/zinc/30/59/48/569305948.db2.gz CZMMRPBQUPHLPJ-UHFFFAOYSA-N 0 0 444.513 1.827 50 30 IDEARN COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N(C)C ZINC000013062739 569308439 /nfs/dbraw/zinc/30/84/39/569308439.db2.gz OLPCXAKAJFRBKL-UHFFFAOYSA-N 0 0 442.541 1.775 50 30 IDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000013148775 569312029 /nfs/dbraw/zinc/31/20/29/569312029.db2.gz KEHFKXOWBBMBIF-RYUDHWBXSA-N 0 0 433.486 1.987 50 30 IDEARN CCOC(=O)C1=C(COC(=O)C2CCN(C=CC(=O)C(F)(F)F)CC2)NC(=O)NC1 ZINC000018274518 569316281 /nfs/dbraw/zinc/31/62/81/569316281.db2.gz YZRKNXKWMRBVDR-VMPITWQZSA-N 0 0 433.383 1.017 50 30 IDEARN CN(C(=O)COC(=O)Cc1nn(CCO)c(=O)c2ccccc12)C1(C#N)CCCCC1 ZINC000078999891 569321864 /nfs/dbraw/zinc/32/18/64/569321864.db2.gz OZYTZOXQHUCJNR-UHFFFAOYSA-N 0 0 426.473 1.159 50 30 IDEARN CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)O1 ZINC000095460650 569369770 /nfs/dbraw/zinc/36/97/70/569369770.db2.gz ODSXJELJMYTQPI-CRAIPNDOSA-N 0 0 441.488 1.775 50 30 IDEARN Cc1oc(C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C(=O)N1CCOCC1 ZINC000096397176 569399415 /nfs/dbraw/zinc/39/94/15/569399415.db2.gz IBJVMAONGUMPFY-UHFFFAOYSA-N 0 0 444.513 1.895 50 30 IDEARN CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)n1 ZINC000003186742 569441409 /nfs/dbraw/zinc/44/14/09/569441409.db2.gz DDWNKKTXDLMAOT-SECBINFHSA-N 0 0 438.252 1.913 50 30 IDEARN CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1 ZINC000003439855 569450781 /nfs/dbraw/zinc/45/07/81/569450781.db2.gz YUMWVGAVNKOCLW-UHFFFAOYSA-N 0 0 431.470 1.807 50 30 IDEARN N#Cc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773061 569457312 /nfs/dbraw/zinc/45/73/12/569457312.db2.gz JDRVJZYGPSXALJ-KRWDZBQOSA-N 0 0 440.524 1.320 50 30 IDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 ZINC000008706491 569470484 /nfs/dbraw/zinc/47/04/84/569470484.db2.gz ZVXRQJPXJINYND-UHFFFAOYSA-N 0 0 436.925 1.664 50 30 IDEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(C)c12 ZINC000008764511 569474616 /nfs/dbraw/zinc/47/46/16/569474616.db2.gz QWFWKYDIYVBCSZ-JKSUJKDBSA-N 0 0 435.498 1.181 50 30 biogenic IDEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000008995633 569495714 /nfs/dbraw/zinc/49/57/14/569495714.db2.gz PTCKZDIUMDEPJO-NZPJPHLJSA-N 0 0 426.516 1.484 50 30 IDEARN C=CCNC(=O)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000009315530 569522155 /nfs/dbraw/zinc/52/21/55/569522155.db2.gz AEPJZBDCLYIMJU-MRXNPFEDSA-N 0 0 444.513 1.568 50 30 IDEARN CN(CCC#N)C(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000009476669 569539092 /nfs/dbraw/zinc/53/90/92/569539092.db2.gz OBJKSYSLNLZSKG-CQSZACIVSA-N 0 0 426.926 1.229 50 30 IDEARN COc1ccc(OC)c(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009487093 569539690 /nfs/dbraw/zinc/53/96/90/569539690.db2.gz XHYLTWBZFWJZAV-VVVDRPLUSA-N 0 0 426.516 1.484 50 30 IDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009489359 569539981 /nfs/dbraw/zinc/53/99/81/569539981.db2.gz VIMQXQNQPKJMSZ-QGZVFWFLSA-N 0 0 427.457 1.662 50 30 IDEARN Cc1ccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009664978 569557481 /nfs/dbraw/zinc/55/74/81/569557481.db2.gz IRXVLFTUUSJLHR-UHFFFAOYSA-N 0 0 443.481 1.683 50 30 IDEARN CC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NC[C@H]3CCCO3)C[C@@H](O)[C@@H]2O1 ZINC000037403627 569587963 /nfs/dbraw/zinc/58/79/63/569587963.db2.gz YNNXMBUNACERDM-ISKJSYKVSA-N 0 0 430.501 1.784 50 30 IDEARN CC1(C)O[C@@H]2C[C@@](OCc3ccc(C#N)cc3)(C(=O)NC[C@@H]3CCCO3)C[C@@H](O)[C@@H]2O1 ZINC000037403624 569587993 /nfs/dbraw/zinc/58/79/93/569587993.db2.gz YNNXMBUNACERDM-JDPWZNKLSA-N 0 0 430.501 1.784 50 30 IDEARN CC(N=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1 ZINC000008872356 533417741 /nfs/dbraw/zinc/41/77/41/533417741.db2.gz KNPKRMUOWKRSIW-OEAKJJBVSA-N 0 0 428.453 1.289 50 30 IDEARN O=[N+]([O-])c1ccc(Cl)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000008442809 132282134 /nfs/dbraw/zinc/28/21/34/132282134.db2.gz ZTQBTAJDFFMYKI-UDWIEESQSA-N 0 0 448.871 1.552 50 30 IDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000009050054 132301074 /nfs/dbraw/zinc/30/10/74/132301074.db2.gz NWJDFKMVYOMOLH-UHFFFAOYSA-N 0 0 440.529 1.098 50 30 IDEARN C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)C4)nn3CCC(C)C)C2)c1 ZINC000019840859 518361683 /nfs/dbraw/zinc/36/16/83/518361683.db2.gz NYVICPDKMXCXHO-UHFFFAOYSA-N 0 0 447.539 1.681 50 30 IDEARN C=C(C)CNc1sc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)c(N)c1C(N)=O ZINC000101946584 518609547 /nfs/dbraw/zinc/60/95/47/518609547.db2.gz PYBLHJVYGYGGOB-AWEZNQCLSA-N 0 0 434.543 1.960 50 30 IDEARN 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Cn1c2nc(C(C)(C)C)nc(SCC(=O)Nc3ccc(C#N)cc3)c2c(=O)n(C)c1=O ZINC000015280830 568754783 /nfs/dbraw/zinc/75/47/83/568754783.db2.gz JOVBZZBELGGQPH-UHFFFAOYSA-N 0 0 438.513 1.927 50 30 IDEARN C=CCN(Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12)[C@H]1CCS(=O)(=O)C1 ZINC000019112208 568853518 /nfs/dbraw/zinc/85/35/18/568853518.db2.gz LZTZBNXZGJDDHO-KRWDZBQOSA-N 0 0 432.546 1.290 50 30 IDEARN COc1cc(Cl)cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O ZINC000006905967 569105815 /nfs/dbraw/zinc/10/58/15/569105815.db2.gz BQSBESXKZWDOTP-CIAFOILYSA-N 0 0 449.899 1.358 50 30 IDEARN Cc1nc(C#N)c(N2CCC(C(=O)NCCS(=O)(=O)N3CCc4ccccc43)CC2)o1 ZINC000170607956 569144447 /nfs/dbraw/zinc/14/44/47/569144447.db2.gz DYBNIFPJRQAFDY-UHFFFAOYSA-N 0 0 443.529 1.580 50 30 IDEARN Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000009869367 569149332 /nfs/dbraw/zinc/14/93/32/569149332.db2.gz PTGSZKMHMIAWNZ-UHFFFAOYSA-N 0 0 428.514 1.962 50 30 IDEARN C=CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000014353010 569158678 /nfs/dbraw/zinc/15/86/78/569158678.db2.gz KSMUTTWLFGBDEW-ZDUSSCGKSA-N 0 0 440.465 1.185 50 30 IDEARN COc1ccc(Br)cc1CN=Nc1nc(N(C)C)nc(N2CCOCC2)n1 ZINC000008872861 569161766 /nfs/dbraw/zinc/16/17/66/569161766.db2.gz RIWOGJZHLVVJPQ-YBFXNURJSA-N 0 0 436.314 1.991 50 30 IDEARN Cc1nnc2c3ccccc3nc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)n12 ZINC000037613947 569203064 /nfs/dbraw/zinc/20/30/64/569203064.db2.gz LQKBOCNPYWVNDK-UHFFFAOYSA-N 0 0 433.497 1.969 50 30 IDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccccc3)sc2=C(C#N)[C@@H]1c1ccccc1 ZINC000002274992 569217936 /nfs/dbraw/zinc/21/79/36/569217936.db2.gz RZJHQULBEIBGTI-LJLZWOEMSA-N 0 0 429.501 1.901 50 30 IDEARN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NCc1ccccc1 ZINC000008659937 569256658 /nfs/dbraw/zinc/25/66/58/569256658.db2.gz PWNMKXZTEXGGMG-GPHILITQSA-N 0 0 449.525 1.975 50 30 IDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCOCCO)SC1=S ZINC000002362335 569287689 /nfs/dbraw/zinc/28/76/89/569287689.db2.gz 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CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCN(CCC#N)CC3)cc2)CC1 ZINC000020059726 569332996 /nfs/dbraw/zinc/33/29/96/569332996.db2.gz VYOWJJBMNSVZBW-UHFFFAOYSA-N 0 0 440.591 1.327 50 30 IDEARN CSc1nc(N2CCN(CCN3CCOCC3)CC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000095477410 569373229 /nfs/dbraw/zinc/37/32/29/569373229.db2.gz HNFNGDZRVDQHFB-UHFFFAOYSA-N 0 0 431.606 1.981 50 30 IDEARN C=CCn1c(N2CCN(S(=O)(=O)CCCC)CC2)nc2cc3c(cc2c1=O)OCCO3 ZINC000028556100 569412248 /nfs/dbraw/zinc/41/22/48/569412248.db2.gz WZLSAFWWJDQNDZ-UHFFFAOYSA-N 0 0 448.545 1.606 50 30 IDEARN N#Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003348676 569447253 /nfs/dbraw/zinc/44/72/53/569447253.db2.gz LQNRHMROJYDNTQ-UHFFFAOYSA-N 0 0 429.454 1.375 50 30 IDEARN COC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1 ZINC000058174199 569449629 /nfs/dbraw/zinc/44/96/29/569449629.db2.gz JCDQADPXFQBLDI-UHFFFAOYSA-N 0 0 429.502 1.571 50 30 IDEARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000003424287 569450483 /nfs/dbraw/zinc/45/04/83/569450483.db2.gz IUZXOUMCYZMURG-UHFFFAOYSA-N 0 0 448.526 1.212 50 30 IDEARN COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccccc3C#N)cc(=O)oc2c1 ZINC000003433204 569450902 /nfs/dbraw/zinc/45/09/02/569450902.db2.gz FYUNOLCBFGPZRX-UHFFFAOYSA-N 0 0 428.422 1.695 50 30 IDEARN N#Cc1c(N)n[nH]c1CCCCCNC(=O)C(=O)Nc1cc(Cl)ccc1-n1cncn1 ZINC000058434401 569454747 /nfs/dbraw/zinc/45/47/47/569454747.db2.gz CQAWBVVAQDGZNG-UHFFFAOYSA-N 0 0 441.883 1.565 50 30 IDEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O ZINC000008789270 569475915 /nfs/dbraw/zinc/47/59/15/569475915.db2.gz TZEYKLAAPSZABE-CWNVBEKCSA-N 0 0 438.542 1.542 50 30 biogenic IDEARN N#Cc1ccc(CN2CCN(C(=O)c3nc(N4CCOCC4)ncc3Cl)CC2)cc1 ZINC000040123100 569489693 /nfs/dbraw/zinc/48/96/93/569489693.db2.gz WNBNQLCYMDCECX-UHFFFAOYSA-N 0 0 426.908 1.796 50 30 IDEARN CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O ZINC000008951681 569489914 /nfs/dbraw/zinc/48/99/14/569489914.db2.gz 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C=CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1 ZINC000009314683 569522032 /nfs/dbraw/zinc/52/20/32/569522032.db2.gz LMLZMKHVDSKUMS-UHFFFAOYSA-N 0 0 441.517 1.904 50 30 IDEARN CCn1cnc2c1c(=O)n(CC(=O)Nc1sccc1C#N)c(=O)n2Cc1ccccc1 ZINC000009714596 569562840 /nfs/dbraw/zinc/56/28/40/569562840.db2.gz PNEUNVXSJQARFD-UHFFFAOYSA-N 0 0 434.481 2.000 50 30 IDEARN CC(=O)c1ccc(N2CCN(C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)CC2)c(F)c1 ZINC000012794622 518347925 /nfs/dbraw/zinc/34/79/25/518347925.db2.gz VLZYJKWUVUNVLC-UHFFFAOYSA-N 0 0 427.392 1.319 50 30 IDEARN C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1 ZINC000058191390 518361594 /nfs/dbraw/zinc/36/15/94/518361594.db2.gz GMNJTHWJUTZHLN-UHFFFAOYSA-N 0 0 443.481 1.939 50 30 IDEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1 ZINC000013510080 518469211 /nfs/dbraw/zinc/46/92/11/518469211.db2.gz BRLFCDWNQGNSOT-AEIQVQRHSA-N 0 0 448.483 1.699 50 30 IDEARN 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C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1=O ZINC000013148585 519165579 /nfs/dbraw/zinc/16/55/79/519165579.db2.gz KTHUMZJSGALBOM-GFCCVEGCSA-N 0 0 439.299 1.728 50 30 IDEARN C=CCn1c(CN(CCN2CCOCC2)C(C)=O)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031088 519179631 /nfs/dbraw/zinc/17/96/31/519179631.db2.gz WEPCMYIGMVWPLI-UHFFFAOYSA-N 0 0 446.573 1.724 50 30 IDEARN C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1-c1ccncc1 ZINC000003350104 519229835 /nfs/dbraw/zinc/22/98/35/519229835.db2.gz YCFBKNYWELOFJP-UHFFFAOYSA-N 0 0 441.517 1.354 50 30 IDEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C ZINC000005313121 519346859 /nfs/dbraw/zinc/34/68/59/519346859.db2.gz QLASWBIWAKJUKD-SDCXIUPLSA-N 0 0 440.504 1.710 50 30 IDEARN CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCCC2 ZINC000020648173 519865973 /nfs/dbraw/zinc/86/59/73/519865973.db2.gz CQDSVJIABYMMRA-QGZVFWFLSA-N 0 0 439.560 1.899 50 30 IDEARN CCOC(=O)CNC(=O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O ZINC000056949827 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