smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)cc1 ZINC000013619014 520857533 /nfs/dbraw/zinc/85/75/33/520857533.db2.gz RWZVFFHSHLTTPN-YZSQISJMSA-N 0 2 442.475 5.280 50 30 IKEALN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)c1O ZINC000013476642 522971974 /nfs/dbraw/zinc/97/19/74/522971974.db2.gz VUVUANMPOPCRRK-BHGWPJFGSA-N 0 2 433.420 5.190 50 30 IKEALN Cc1ccc(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 ZINC000013573833 524913639 /nfs/dbraw/zinc/91/36/39/524913639.db2.gz MHSBDNBGCKEARU-NFFVHWSESA-N 0 2 437.528 5.338 50 30 IKEALN Cc1cccc2oc(-c3cc(/N=C/c4ccc(-c5cccc(Cl)c5)o4)ccc3O)nc21 ZINC000002067490 524995909 /nfs/dbraw/zinc/99/59/09/524995909.db2.gz OLWURIXSGARMNR-MZJWZYIUSA-N 0 2 428.875 7.173 50 30 IKEALN Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc(Cl)c4O)ccc3O)oc2cc1C ZINC000012353242 525666779 /nfs/dbraw/zinc/66/67/79/525666779.db2.gz PRSQWRZMMQYGLI-KIBLKLHPSA-N 0 2 427.287 6.580 50 30 IKEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3c(Nc3ccccc3)n2)n1 ZINC000022416133 526426883 /nfs/dbraw/zinc/42/68/83/526426883.db2.gz HBUKWNYUFNWHLF-QGZVFWFLSA-N 0 2 431.546 5.107 50 30 IKEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(Nc3ccccc3)n2)n1 ZINC000022416133 526426890 /nfs/dbraw/zinc/42/68/90/526426890.db2.gz HBUKWNYUFNWHLF-QGZVFWFLSA-N 0 2 431.546 5.107 50 30 IKEALN N#CC(C#N)[C@@H](c1cccs1)C(Sc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000100068399 526429731 /nfs/dbraw/zinc/42/97/31/526429731.db2.gz WLVAMRSUUDISIA-RZRVEKSFSA-N 0 2 433.514 6.122 50 30 IKEALN N#CC(C(=O)CSc1nc2cc(Cl)ccc2s1)c1nc(-c2ccccc2)cs1 ZINC000040024269 526505062 /nfs/dbraw/zinc/50/50/62/526505062.db2.gz UHWHJJDUYLICAF-CQSZACIVSA-N 0 2 441.990 6.042 50 30 IKEALN N#C[C@H](C(=O)CSc1nc2cc(Cl)ccc2s1)c1nc(-c2ccccc2)cs1 ZINC000040024269 526505070 /nfs/dbraw/zinc/50/50/70/526505070.db2.gz UHWHJJDUYLICAF-CQSZACIVSA-N 0 2 441.990 6.042 50 30 IKEALN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(O)c(Cl)c1 ZINC000000712231 555547501 /nfs/dbraw/zinc/54/75/01/555547501.db2.gz FYJSFPDSGMFWAZ-UHFFFAOYSA-N 0 2 435.347 6.099 50 30 IKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000008743026 556207759 /nfs/dbraw/zinc/20/77/59/556207759.db2.gz VTKNDFGKOGHPSS-GOSISDBHSA-N 0 2 447.249 5.212 50 30 IKEALN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000008914173 556232004 /nfs/dbraw/zinc/23/20/04/556232004.db2.gz GYKFWZDWSXIVOD-LJQANCHMSA-N 0 2 443.286 5.068 50 30 IKEALN Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc([N+](=O)[O-])cc2)c1O ZINC000013764292 556302135 /nfs/dbraw/zinc/30/21/35/556302135.db2.gz DDQDEMFPGBNFTC-CVKSISIWSA-N 0 2 425.444 5.765 50 30 IKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1 ZINC000009846039 556313170 /nfs/dbraw/zinc/31/31/70/556313170.db2.gz PWLSRAYGEUZYSE-PQHDRGKASA-N 0 2 443.572 5.280 50 30 IKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1 ZINC000009846039 556313174 /nfs/dbraw/zinc/31/31/74/556313174.db2.gz PWLSRAYGEUZYSE-PQHDRGKASA-N 0 2 443.572 5.280 50 30 IKEALN CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1 ZINC000013881431 556326278 /nfs/dbraw/zinc/32/62/78/556326278.db2.gz RYZREASCUNZZFH-OQLLNIDSSA-N 0 2 437.746 5.262 50 30 IKEALN CC(C)(C)c1cc(Cl)c(O)c(N=CC2=CC(=[NH+][N-]c3ccccc3Cl)C=CC2=O)c1 ZINC000013898855 556330889 /nfs/dbraw/zinc/33/08/89/556330889.db2.gz MLEUBUKHUXEAOM-AFDPEFSASA-N 0 2 442.346 7.868 50 30 IKEALN Cc1ccc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)cc3)oc2c1 ZINC000003083476 556518565 /nfs/dbraw/zinc/51/85/65/556518565.db2.gz BITUXZRIUWVXTP-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000015769695 556549762 /nfs/dbraw/zinc/54/97/62/556549762.db2.gz HJWJEHRGWLNEIU-DKUDOZJNSA-N 0 2 440.455 5.086 50 30 IKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000015769692 556549777 /nfs/dbraw/zinc/54/97/77/556549777.db2.gz HJWJEHRGWLNEIU-ZXYASIKESA-N 0 2 440.455 5.086 50 30 IKEALN CN(/N=C\c1cc(Cl)cc(Cl)c1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000016310129 556599245 /nfs/dbraw/zinc/59/92/45/556599245.db2.gz DHUCRUJHZBOSLF-DICXZTSXSA-N 0 2 449.341 6.293 50 30 IKEALN O=C(NC1CCCCC1)c1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000016384292 556604286 /nfs/dbraw/zinc/60/42/86/556604286.db2.gz IHUMSCKLTCZJIG-QRVIBDJDSA-N 0 2 427.526 5.054 50 30 IKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1 ZINC000018119519 556684411 /nfs/dbraw/zinc/68/44/11/556684411.db2.gz RKGPZXKLJQNHEY-SKWYYERQSA-N 0 2 443.572 5.464 50 30 IKEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1 ZINC000018119519 556684413 /nfs/dbraw/zinc/68/44/13/556684413.db2.gz RKGPZXKLJQNHEY-SKWYYERQSA-N 0 2 443.572 5.464 50 30 IKEALN Cc1cc(Br)c(O)c(/C=N/c2ccc(O)c(-c3nc4c(cccc4C)o3)c2)c1 ZINC000003114310 556685917 /nfs/dbraw/zinc/68/59/17/556685917.db2.gz XOKXQAQUTDINOF-BHGWPJFGSA-N 0 2 437.293 6.036 50 30 IKEALN Oc1cc2ccccc2cc1-c1nc2cc(/N=C/c3cc(Cl)cc(Cl)c3O)ccc2o1 ZINC000003117052 556827083 /nfs/dbraw/zinc/82/70/83/556827083.db2.gz CPSVAQPIOHVUEM-KKMKTNMSSA-N 0 2 449.293 7.117 50 30 IKEALN O=C(NC1CCCCC1)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 ZINC000003766348 557138633 /nfs/dbraw/zinc/13/86/33/557138633.db2.gz JUEDOQUYRKQPSB-YDZHTSKRSA-N 0 2 427.526 5.054 50 30 IKEALN CCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000003154742 557166797 /nfs/dbraw/zinc/16/67/97/557166797.db2.gz CIJQZAVTPXHHHF-WGOQTCKBSA-N 0 2 426.557 6.944 50 30 IKEALN O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2O)c(Cl)c1 ZINC000101055269 557217195 /nfs/dbraw/zinc/21/71/95/557217195.db2.gz YDPDKROEZVQOCY-UBKPWBPPSA-N 0 2 434.471 5.229 50 30 IKEALN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(C)cc2)cc1 ZINC000026965609 557252879 /nfs/dbraw/zinc/25/28/79/557252879.db2.gz SMQLDPXZUFAROX-PNHLSOANSA-N 0 2 444.560 5.357 50 30 IKEALN COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc([N+](=O)[O-])c1O ZINC000100237306 557253900 /nfs/dbraw/zinc/25/39/00/557253900.db2.gz MICRZJVZUUYBEL-JFLMPSFJSA-N 0 2 439.427 5.858 50 30 IKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100658367 557268438 /nfs/dbraw/zinc/26/84/38/557268438.db2.gz MMCJQDMZPQZEQJ-UHFFFAOYSA-N 0 2 434.580 6.327 50 30 IKEALN CCCCCCCCCCCCCCCCCC[C@@H]1[NH+]=C(CC(=O)[O-])N(CC)[C@H]1O ZINC000101683476 557295059 /nfs/dbraw/zinc/29/50/59/557295059.db2.gz JMHNSQADFAHCJD-DHLKQENFSA-O 0 2 425.678 5.834 50 30 IKEALN CCCCCCCCCCCCCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000102059539 557309254 /nfs/dbraw/zinc/30/92/54/557309254.db2.gz WTTXFMRCAADCEA-SLEBQGDGSA-N 0 2 432.649 8.371 50 30 IKEALN CCCCCCCCCCCCCCCCCCC/[NH+]=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000102059539 557309259 /nfs/dbraw/zinc/30/92/59/557309259.db2.gz WTTXFMRCAADCEA-SLEBQGDGSA-N 0 2 432.649 8.371 50 30 IKEALN O=C(CC1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000103886023 557318862 /nfs/dbraw/zinc/31/88/62/557318862.db2.gz DWWBWNFSUIRQRR-XMVGPFMNSA-N 0 2 448.032 5.634 50 30 IKEALN O=C(C[C@H]1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000103886023 557318867 /nfs/dbraw/zinc/31/88/67/557318867.db2.gz DWWBWNFSUIRQRR-XMVGPFMNSA-N 0 2 448.032 5.634 50 30 IKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl ZINC000102602119 557357836 /nfs/dbraw/zinc/35/78/36/557357836.db2.gz WFFZWQJUYCGRDV-WOOAAIBNSA-N 0 2 428.271 5.208 50 30 IKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102691996 557364639 /nfs/dbraw/zinc/36/46/39/557364639.db2.gz SRBWSVMELFJEJV-SELCWUDQSA-N 0 2 447.249 5.055 50 30 IKEALN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102928765 557410699 /nfs/dbraw/zinc/41/06/99/557410699.db2.gz CWFYZPLFQJOJOV-LFVOPCPISA-N 0 2 428.271 5.208 50 30 IKEALN C=CC/N=C1\SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887181 568622281 /nfs/dbraw/zinc/62/22/81/568622281.db2.gz YFSUMVLXPNFICS-MAVBTGMRSA-N 0 2 434.005 5.268 50 30 IKEALN C=CC/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887181 568622282 /nfs/dbraw/zinc/62/22/82/568622282.db2.gz YFSUMVLXPNFICS-MAVBTGMRSA-N 0 2 434.005 5.268 50 30 IKEALN N#C[C@@H](C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1)c1ncc(C(F)(F)F)cc1Cl ZINC000084368041 568797281 /nfs/dbraw/zinc/79/72/81/568797281.db2.gz XVLKZQJDYGUTTN-GFCCVEGCSA-N 0 2 425.197 5.287 50 30 IKEALN N#CC(C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1)c1ncc(C(F)(F)F)cc1Cl ZINC000084368041 568797283 /nfs/dbraw/zinc/79/72/83/568797283.db2.gz XVLKZQJDYGUTTN-GFCCVEGCSA-N 0 2 425.197 5.287 50 30 IKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001451087 568818598 /nfs/dbraw/zinc/81/85/98/568818598.db2.gz ZETYJBULWHOQEK-INIZCTEOSA-N 0 2 435.288 5.134 50 30 IKEALN CCCCCCCCCCCCCCCCOc1ccc(C(O)=CC(=O)OC)cc1OC ZINC000101017435 568843531 /nfs/dbraw/zinc/84/35/31/568843531.db2.gz DUYHAOVVOQOXCC-UHFFFAOYSA-N 0 2 448.644 7.301 50 30 IKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1O ZINC000001773516 568906367 /nfs/dbraw/zinc/90/63/67/568906367.db2.gz MFNVVXBKEUCHKH-LGJNPRDNSA-N 0 2 443.846 6.666 50 30 IKEALN Oc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1-c1nc2ccccc2o1 ZINC000001881326 568917473 /nfs/dbraw/zinc/91/74/73/568917473.db2.gz MDKGJFFPBGMVRW-AUEPDCJTSA-N 0 2 443.684 6.073 50 30 IKEALN CC[C@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000001948856 568923690 /nfs/dbraw/zinc/92/36/90/568923690.db2.gz QSXNZZVTGFETRU-IXORVSQSSA-N 0 2 438.911 6.514 50 30 IKEALN CCc1ccc(N=C2SC(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)N2CC)cc1 ZINC000252611310 569197276 /nfs/dbraw/zinc/19/72/76/569197276.db2.gz IIVXHNFOHNOQFN-SFHVURJKSA-N 0 2 449.498 5.248 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617211 569197809 /nfs/dbraw/zinc/19/78/09/569197809.db2.gz KOOIHWWTGDBETJ-RGAUGRBPSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)C[C@H]2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617211 569197810 /nfs/dbraw/zinc/19/78/10/569197810.db2.gz KOOIHWWTGDBETJ-RGAUGRBPSA-N 0 2 432.549 5.231 50 30 IKEALN CCc1ccc(N=C2SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CC)cc1 ZINC000252624592 569202791 /nfs/dbraw/zinc/20/27/91/569202791.db2.gz PRHZXBLIJBDRNO-LJQANCHMSA-N 0 2 429.973 5.191 50 30 IKEALN O=C(OCc1ccccc1)[C@H]([C@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274811 569217929 /nfs/dbraw/zinc/21/79/29/569217929.db2.gz PNLJTDSOHFTNAV-BJKOFHAPSA-N 0 2 446.528 5.531 50 30 IKEALN O=C(OCc1ccccc1)C([C@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274811 569217930 /nfs/dbraw/zinc/21/79/30/569217930.db2.gz PNLJTDSOHFTNAV-BJKOFHAPSA-N 0 2 446.528 5.531 50 30 IKEALN CC[C@@H](C)O[P@](=O)(O[C@@H](C)CC)[C@H](c1cccc(Br)c1)C(C#N)C#N ZINC000239165082 569268676 /nfs/dbraw/zinc/26/86/76/569268676.db2.gz NKOFMRPMDSNOGU-XQOWOBEZSA-N 0 2 427.279 5.977 50 30 IKEALN Cc1cccc2oc(-c3cc(/N=C/c4ccc(-c5ccc(F)c(Cl)c5)o4)ccc3O)nc21 ZINC000003114321 569440475 /nfs/dbraw/zinc/44/04/75/569440475.db2.gz KALRXTCBYMIMOQ-XODNFHPESA-N 0 2 446.865 7.312 50 30 IKEALN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc([N+](=O)[O-])c1O ZINC000003236737 569442466 /nfs/dbraw/zinc/44/24/66/569442466.db2.gz SZYNVFSYCFCPJU-UHFFFAOYSA-N 0 2 445.899 5.354 50 30 IKEALN CCOC(=O)c1c(-c2ccc(C)cc2)csc1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O ZINC000009046635 569498335 /nfs/dbraw/zinc/49/83/35/569498335.db2.gz XJCJSGVSPMHNKI-FOKLQQMPSA-N 0 2 440.477 5.273 50 30 IKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000009331658 569523152 /nfs/dbraw/zinc/52/31/52/569523152.db2.gz ZSRYAQQDQCAALM-XXFSOJTLSA-N 0 2 425.484 5.186 50 30 IKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl ZINC000009428052 569533487 /nfs/dbraw/zinc/53/34/87/569533487.db2.gz BZGYMWPZTVCURX-IBGZPJMESA-N 0 2 428.271 5.365 50 30 IKEALN CC12CC3(C)CC(C)(C1)CC(C/[NH+]=C\c1cc([N+](=O)[O-])cc(Br)c1[O-])(C2)C3 ZINC000022553882 520788450 /nfs/dbraw/zinc/78/84/50/520788450.db2.gz YWUGJPNBJAWGHW-OUBWWKSTSA-N 0 2 435.362 5.869 50 30 IKEALN Oc1c(Br)cc(Cl)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000012376866 526324668 /nfs/dbraw/zinc/32/46/68/526324668.db2.gz YKOMKCVESYTECY-FOKLQQMPSA-N 0 2 426.701 6.102 50 30 IKEALN Cc1csc(C(C#N)C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 ZINC000013074842 526401049 /nfs/dbraw/zinc/40/10/49/526401049.db2.gz WKGUQSOQNQRCML-SFHVURJKSA-N 0 2 431.542 5.742 50 30 IKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 ZINC000013074842 526401058 /nfs/dbraw/zinc/40/10/58/526401058.db2.gz WKGUQSOQNQRCML-SFHVURJKSA-N 0 2 431.542 5.742 50 30 IKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000002157037 527144826 /nfs/dbraw/zinc/14/48/26/527144826.db2.gz QYDAHWOPGSHDGR-FQEVSTJZSA-N 0 2 425.529 5.121 50 30 IKEALN O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000002157037 527144830 /nfs/dbraw/zinc/14/48/30/527144830.db2.gz QYDAHWOPGSHDGR-FQEVSTJZSA-N 0 2 425.529 5.121 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 ZINC000008934997 527369604 /nfs/dbraw/zinc/36/96/04/527369604.db2.gz PVARBKQSKGAMSW-AUEPDCJTSA-N 0 2 428.231 6.166 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 ZINC000008826551 527369621 /nfs/dbraw/zinc/36/96/21/527369621.db2.gz RBLYLLGALKWHHU-AUEPDCJTSA-N 0 2 428.231 6.166 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1 ZINC000001816874 527370053 /nfs/dbraw/zinc/37/00/53/527370053.db2.gz MAOBNJJQIYBUEH-LGJNPRDNSA-N 0 2 443.846 6.666 50 30 IKEALN O=C(NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1Cl ZINC000012375653 527466577 /nfs/dbraw/zinc/46/65/77/527466577.db2.gz LNHHFTOLPBHHPI-UHFFFAOYSA-N 0 2 449.153 5.795 50 30 IKEALN CC(C)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000000996803 555598650 /nfs/dbraw/zinc/59/86/50/555598650.db2.gz BDVUPDOPKYNLCH-BIPTWJSYSA-N 0 2 449.498 5.419 50 30 IKEALN CC(C)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000000996803 555598653 /nfs/dbraw/zinc/59/86/53/555598653.db2.gz BDVUPDOPKYNLCH-BIPTWJSYSA-N 0 2 449.498 5.419 50 30 IKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000001031937 555606220 /nfs/dbraw/zinc/60/62/20/555606220.db2.gz DWKRQECERAXCQG-WOLPYFHWSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000001031937 555606223 /nfs/dbraw/zinc/60/62/23/555606223.db2.gz DWKRQECERAXCQG-WOLPYFHWSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000001031943 555606230 /nfs/dbraw/zinc/60/62/30/555606230.db2.gz DWKRQECERAXCQG-SKWYYERQSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000001031943 555606233 /nfs/dbraw/zinc/60/62/33/555606233.db2.gz DWKRQECERAXCQG-SKWYYERQSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000006459929 556089577 /nfs/dbraw/zinc/08/95/77/556089577.db2.gz YKPAGHFWHBMDOY-JOPVOSQUSA-N 0 2 429.903 5.831 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000008386179 556161819 /nfs/dbraw/zinc/16/18/19/556161819.db2.gz KOOIHWWTGDBETJ-ZWUDMEQPSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)C[C@H]2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000008386179 556161823 /nfs/dbraw/zinc/16/18/23/556161823.db2.gz KOOIHWWTGDBETJ-ZWUDMEQPSA-N 0 2 432.549 5.231 50 30 IKEALN C=CC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000008385924 556161905 /nfs/dbraw/zinc/16/19/05/556161905.db2.gz YFSUMVLXPNFICS-RSTPCFTMSA-N 0 2 434.005 5.268 50 30 IKEALN C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000008385924 556161908 /nfs/dbraw/zinc/16/19/08/556161908.db2.gz YFSUMVLXPNFICS-RSTPCFTMSA-N 0 2 434.005 5.268 50 30 IKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000008743027 556207692 /nfs/dbraw/zinc/20/76/92/556207692.db2.gz VTKNDFGKOGHPSS-SFHVURJKSA-N 0 2 447.249 5.212 50 30 IKEALN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000009295956 556275210 /nfs/dbraw/zinc/27/52/10/556275210.db2.gz WHQNNZJURZYMPD-GDNBJRDFSA-N 0 2 436.316 5.243 50 30 IKEALN Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)=N/O)cc1 ZINC000013773553 556306047 /nfs/dbraw/zinc/30/60/47/556306047.db2.gz TTXILKDUFBKGQG-ZZIIXHQDSA-N 0 2 427.500 5.566 50 30 IKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(CC)C2=O)cc1 ZINC000009846347 556313120 /nfs/dbraw/zinc/31/31/20/556313120.db2.gz UGMUOQCCZQXROV-MONKAWABSA-N 0 2 439.581 5.072 50 30 IKEALN Oc1c(Br)cc(CN=Nc2c(Cl)cncc2Cl)cc1Br ZINC000012369564 556403551 /nfs/dbraw/zinc/40/35/51/556403551.db2.gz BMWVMHUSJDJACJ-JFQJCAQQSA-N 0 2 439.922 5.065 50 30 IKEALN Oc1c(Br)cc(C=NNc2c(Cl)cncc2Cl)cc1Br ZINC000012369564 556403554 /nfs/dbraw/zinc/40/35/54/556403554.db2.gz BMWVMHUSJDJACJ-JFQJCAQQSA-N 0 2 439.922 5.065 50 30 IKEALN O=C(CC1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015746743 556548516 /nfs/dbraw/zinc/54/85/16/556548516.db2.gz KPDRXVKNWQNJLV-OAHLLOKOSA-N 0 2 441.384 5.010 50 30 IKEALN O=C(C[C@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015746743 556548519 /nfs/dbraw/zinc/54/85/19/556548519.db2.gz KPDRXVKNWQNJLV-OAHLLOKOSA-N 0 2 441.384 5.010 50 30 IKEALN Cc1cccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)c1 ZINC000011903217 556670041 /nfs/dbraw/zinc/67/00/41/556670041.db2.gz GHZGSDZRNWZIGU-UHFFFAOYSA-N 0 2 432.549 5.058 50 30 IKEALN Cc1ccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)c3)nc2c1 ZINC000003114265 556685878 /nfs/dbraw/zinc/68/58/78/556685878.db2.gz QPOLWVXENYXYMK-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN N#CC(C#N)[C@H](c1cccs1)C(Sc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 ZINC000100068394 557226228 /nfs/dbraw/zinc/22/62/28/557226228.db2.gz WLVAMRSUUDISIA-VWKSNAFDSA-N 0 2 433.514 6.122 50 30 IKEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000101231609 557264067 /nfs/dbraw/zinc/26/40/67/557264067.db2.gz VBPYAJSFZJKWKG-NHFXJNLRSA-N 0 2 440.337 5.180 50 30 IKEALN C=CC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000101193963 557284661 /nfs/dbraw/zinc/28/46/61/557284661.db2.gz YFSUMVLXPNFICS-DRGFOCDESA-N 0 2 434.005 5.268 50 30 IKEALN C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000101193963 557284664 /nfs/dbraw/zinc/28/46/64/557284664.db2.gz YFSUMVLXPNFICS-DRGFOCDESA-N 0 2 434.005 5.268 50 30 IKEALN COc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1NC(=O)c1cc2ccccc2o1 ZINC000102417236 557301929 /nfs/dbraw/zinc/30/19/29/557301929.db2.gz ACPASIHTPFJGPU-ZMOGYAJESA-N 0 2 431.404 5.058 50 30 IKEALN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102858056 557399189 /nfs/dbraw/zinc/39/91/89/557399189.db2.gz ORDFAXRQDNMFJA-YDJIHCHBSA-N 0 2 442.298 5.517 50 30 IKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000100342996 557400497 /nfs/dbraw/zinc/40/04/97/557400497.db2.gz IPUYFPMFIOIFJD-XAJMEMKASA-N 0 2 425.484 5.186 50 30 biogenic IKEALN CC/N=C1\SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000103892034 557442317 /nfs/dbraw/zinc/44/23/17/557442317.db2.gz YOGWQOHIDGWWFP-LTRAUPRXSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000103892034 557442320 /nfs/dbraw/zinc/44/23/20/557442320.db2.gz YOGWQOHIDGWWFP-LTRAUPRXSA-N 0 2 442.412 5.365 50 30 IKEALN COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1OC ZINC000015961100 563020393 /nfs/dbraw/zinc/02/03/93/563020393.db2.gz UWMJYKFGPNGLHE-ZMOGYAJESA-N 0 2 426.856 5.312 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 ZINC000015134804 568663984 /nfs/dbraw/zinc/66/39/84/568663984.db2.gz GOTTWKUBMRDALF-AUEPDCJTSA-N 0 2 428.231 6.166 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001179056 568735902 /nfs/dbraw/zinc/73/59/02/568735902.db2.gz FHDWDEJFAWUXBB-RLMNYEENSA-N 0 2 440.455 5.086 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000001179058 568735919 /nfs/dbraw/zinc/73/59/19/568735919.db2.gz FHDWDEJFAWUXBB-USXRGHEGSA-N 0 2 440.455 5.086 50 30 IKEALN COc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2O)cc1Cl ZINC000001433907 568795611 /nfs/dbraw/zinc/79/56/11/568795611.db2.gz KQAIORDQTOQCJN-NGYBGAFCSA-N 0 2 435.499 5.035 50 30 IKEALN O=[N+]([O-])c1cc(/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)ccc1Br ZINC000001434947 568795773 /nfs/dbraw/zinc/79/57/73/568795773.db2.gz WUHOKOWAIKEHOY-SSDVNMTOSA-N 0 2 438.237 5.622 50 30 IKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1O ZINC000001878396 568917190 /nfs/dbraw/zinc/91/71/90/568917190.db2.gz MFTDMZDCEMLLFQ-AUEPDCJTSA-N 0 2 428.231 6.166 50 30 IKEALN Cc1cccc(NC(=O)CC2SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000252460283 569184392 /nfs/dbraw/zinc/18/43/92/569184392.db2.gz DBYDZGCAIPUUFW-HSZRJFAPSA-N 0 2 443.572 5.198 50 30 IKEALN Cc1cccc(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000252460283 569184393 /nfs/dbraw/zinc/18/43/93/569184393.db2.gz DBYDZGCAIPUUFW-HSZRJFAPSA-N 0 2 443.572 5.198 50 30 IKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)C1CCCCC1 ZINC000252625343 569203211 /nfs/dbraw/zinc/20/32/11/569203211.db2.gz QHSJPLDQJYSMPY-INIZCTEOSA-N 0 2 440.491 5.418 50 30 IKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)C1CCCCC1 ZINC000252625343 569203212 /nfs/dbraw/zinc/20/32/12/569203212.db2.gz QHSJPLDQJYSMPY-INIZCTEOSA-N 0 2 440.491 5.418 50 30 IKEALN CC[C@@H](C)O[P@](=O)(O[C@@H](C)CC)[C@@H](c1cccc(Br)c1)C(C#N)C#N ZINC000239165081 569268670 /nfs/dbraw/zinc/26/86/70/569268670.db2.gz NKOFMRPMDSNOGU-OKTHZOHZSA-N 0 2 427.279 5.977 50 30 IKEALN O=C1c2cccc(Cl)c2O/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000299738188 569408438 /nfs/dbraw/zinc/40/84/38/569408438.db2.gz HYKKPJBKVZYCBR-SDQBBNPISA-N 0 2 430.479 5.187 50 30 IKEALN CCCCCCCCn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003133376 569440751 /nfs/dbraw/zinc/44/07/51/569440751.db2.gz GUPIAZWFONRQDV-UHFFFAOYSA-N 0 2 431.577 5.954 50 30 IKEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 ZINC000008738824 569472708 /nfs/dbraw/zinc/47/27/08/569472708.db2.gz LFIXSWXSSDUEAX-IBGZPJMESA-N 0 2 434.473 5.136 50 30 IKEALN O=C(NS(=O)(=O)c1cnccc1Sc1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000039931918 569482044 /nfs/dbraw/zinc/48/20/44/569482044.db2.gz HZHRGECVISOMAI-UHFFFAOYSA-N 0 2 439.345 5.233 50 30 IKEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccco3)sc2c1 ZINC000008915091 569485489 /nfs/dbraw/zinc/48/54/89/569485489.db2.gz QDUJSZVNPLJXFC-IBGZPJMESA-N 0 2 434.473 5.136 50 30 IKEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccco3)sc2c1 ZINC000008915090 569485542 /nfs/dbraw/zinc/48/55/42/569485542.db2.gz QDUJSZVNPLJXFC-LJQANCHMSA-N 0 2 434.473 5.136 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009015442 569496713 /nfs/dbraw/zinc/49/67/13/569496713.db2.gz GGQVKOBJGQNUHL-AIIPKAINSA-N 0 2 440.455 5.086 50 30 IKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000009243115 569514796 /nfs/dbraw/zinc/51/47/96/569514796.db2.gz NXOUPXDCLRTMHD-NOTUDOMSSA-N 0 2 443.474 5.407 50 30 IKEALN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009272348 569517930 /nfs/dbraw/zinc/51/79/30/569517930.db2.gz BFBQHFCODFMFJQ-HXUWFJFHSA-N 0 2 442.298 5.673 50 30 IKEALN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1C(C)=Nc1cc(Cl)ccc1O ZINC000009334928 569523181 /nfs/dbraw/zinc/52/31/81/569523181.db2.gz NTXURDMOSSRYGX-FSJBWODESA-N 0 2 426.929 5.640 50 30 IKEALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(Cl)ccc1O ZINC000009334928 569523182 /nfs/dbraw/zinc/52/31/82/569523182.db2.gz NTXURDMOSSRYGX-FSJBWODESA-N 0 2 426.929 5.640 50 30 IKEALN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009379962 569527837 /nfs/dbraw/zinc/52/78/37/569527837.db2.gz JANGBGBWWOSSEW-IBGZPJMESA-N 0 2 428.271 5.365 50 30 IKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846344 520390458 /nfs/dbraw/zinc/39/04/58/520390458.db2.gz YUFNSEOZIIYAFI-NWIBBQCFSA-N 0 2 445.972 5.027 50 30 IKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846344 520390469 /nfs/dbraw/zinc/39/04/69/520390469.db2.gz YUFNSEOZIIYAFI-NWIBBQCFSA-N 0 2 445.972 5.027 50 30 IKEALN Cc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000026965142 524914000 /nfs/dbraw/zinc/91/40/00/524914000.db2.gz DEXKREAHOJLSFW-ROMGYVFFSA-N 0 2 434.952 5.611 50 30 IKEALN Oc1c(Br)cc(Cl)cc1C=Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1 ZINC000022001387 526324478 /nfs/dbraw/zinc/32/44/78/526324478.db2.gz JFXKDJXTNOKHGC-YSURURNPSA-N 0 2 444.691 6.241 50 30 IKEALN O=C1C(=NNc2ccc(Oc3ccccc3)cc2)C(c2ccccc2)=NN1c1ccccc1 ZINC000012275914 526948974 /nfs/dbraw/zinc/94/89/74/526948974.db2.gz NOMSBCVLZBJPBF-WCTVFOPTSA-N 0 2 432.483 5.698 50 30 IKEALN O=C(CC1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1ccc2ccccc2c1 ZINC000013069814 527185011 /nfs/dbraw/zinc/18/50/11/527185011.db2.gz PIPPHFOSYQDFEE-GOSISDBHSA-N 0 2 443.450 5.107 50 30 IKEALN O=C(C[C@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1ccc2ccccc2c1 ZINC000013069814 527185022 /nfs/dbraw/zinc/18/50/22/527185022.db2.gz PIPPHFOSYQDFEE-GOSISDBHSA-N 0 2 443.450 5.107 50 30 IKEALN O=C(CC1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc2ccccc21 ZINC000013096837 527185033 /nfs/dbraw/zinc/18/50/33/527185033.db2.gz DMACXYKQWQVMDO-GOSISDBHSA-N 0 2 443.450 5.107 50 30 IKEALN O=C(C[C@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc2ccccc21 ZINC000013096837 527185038 /nfs/dbraw/zinc/18/50/38/527185038.db2.gz DMACXYKQWQVMDO-GOSISDBHSA-N 0 2 443.450 5.107 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 ZINC000012428593 527369761 /nfs/dbraw/zinc/36/97/61/527369761.db2.gz DJKGVNKGUUCLOI-AUEPDCJTSA-N 0 2 428.231 6.166 50 30 IKEALN CCCC(CCC)=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000000634348 555516398 /nfs/dbraw/zinc/51/63/98/555516398.db2.gz XXBBKRHBISCKSK-HNNXBMFYSA-N 0 2 429.373 5.706 50 30 IKEALN CCCC(CCC)=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000000634348 555516400 /nfs/dbraw/zinc/51/64/00/555516400.db2.gz XXBBKRHBISCKSK-HNNXBMFYSA-N 0 2 429.373 5.706 50 30 IKEALN Cc1cc(C)cc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)c1 ZINC000000674096 555532807 /nfs/dbraw/zinc/53/28/07/555532807.db2.gz AJVJHUVQPOKQCP-WYMPLXKRSA-N 0 2 449.359 5.867 50 30 IKEALN CC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000000992037 555596858 /nfs/dbraw/zinc/59/68/58/555596858.db2.gz YOGWQOHIDGWWFP-AEKNLGIRSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000000992037 555596861 /nfs/dbraw/zinc/59/68/61/555596861.db2.gz YOGWQOHIDGWWFP-AEKNLGIRSA-N 0 2 442.412 5.365 50 30 IKEALN CC(C)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000000996804 555598686 /nfs/dbraw/zinc/59/86/86/555598686.db2.gz BDVUPDOPKYNLCH-HOPLIYESSA-N 0 2 449.498 5.419 50 30 IKEALN CC(C)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000000996804 555598689 /nfs/dbraw/zinc/59/86/89/555598689.db2.gz BDVUPDOPKYNLCH-HOPLIYESSA-N 0 2 449.498 5.419 50 30 IKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000001031956 555606269 /nfs/dbraw/zinc/60/62/69/555606269.db2.gz DBYDZGCAIPUUFW-WNMDNWPKSA-N 0 2 443.572 5.198 50 30 IKEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000001031956 555606271 /nfs/dbraw/zinc/60/62/71/555606271.db2.gz DBYDZGCAIPUUFW-WNMDNWPKSA-N 0 2 443.572 5.198 50 30 IKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006459951 556089641 /nfs/dbraw/zinc/08/96/41/556089641.db2.gz YKPAGHFWHBMDOY-VLSFKVKESA-N 0 2 429.903 5.831 50 30 IKEALN CCc1ccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4O)ccc3O)nc2c1 ZINC000006860398 556106762 /nfs/dbraw/zinc/10/67/62/556106762.db2.gz RDLZAQROXBLBHH-WYMPLXKRSA-N 0 2 433.420 5.136 50 30 IKEALN CC/N=C1/SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000008385080 556160815 /nfs/dbraw/zinc/16/08/15/556160815.db2.gz HSUVZLRXKILBAM-OLRQPGBRSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000008385080 556160818 /nfs/dbraw/zinc/16/08/18/556160818.db2.gz HSUVZLRXKILBAM-OLRQPGBRSA-N 0 2 442.412 5.365 50 30 IKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000008385886 556161887 /nfs/dbraw/zinc/16/18/87/556161887.db2.gz GQWUGLXVQCFTQL-BMAFUFKNSA-N 0 2 448.470 5.195 50 30 IKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000008385886 556161890 /nfs/dbraw/zinc/16/18/90/556161890.db2.gz GQWUGLXVQCFTQL-BMAFUFKNSA-N 0 2 448.470 5.195 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000008427446 556169635 /nfs/dbraw/zinc/16/96/35/556169635.db2.gz KMSCPNCYRAMNTM-SSDVNMTOSA-N 0 2 438.237 5.622 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008743750 556208088 /nfs/dbraw/zinc/20/80/88/556208088.db2.gz BYVTVBKHZVAONA-BFFNPARHSA-N 0 2 429.903 5.831 50 30 IKEALN O=C1c2ccccc2C2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Sc1ccccc1N2 ZINC000009291136 556273976 /nfs/dbraw/zinc/27/39/76/556273976.db2.gz ZCHQGVZQXKGEJO-HSZRJFAPSA-N 0 2 430.441 5.190 50 30 IKEALN O=C1c2ccccc2C2=Nc3ccccc3S[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C12 ZINC000009291136 556273980 /nfs/dbraw/zinc/27/39/80/556273980.db2.gz ZCHQGVZQXKGEJO-HSZRJFAPSA-N 0 2 430.441 5.190 50 30 IKEALN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Cl)cc(Br)c1O ZINC000009323667 556281432 /nfs/dbraw/zinc/28/14/32/556281432.db2.gz MJFSBIZOFSFZLK-CGOBSMCZSA-N 0 2 438.587 5.181 50 30 IKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846343 556313199 /nfs/dbraw/zinc/31/31/99/556313199.db2.gz YUFNSEOZIIYAFI-IPQBESIJSA-N 0 2 445.972 5.027 50 30 IKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846343 556313204 /nfs/dbraw/zinc/31/32/04/556313204.db2.gz YUFNSEOZIIYAFI-IPQBESIJSA-N 0 2 445.972 5.027 50 30 IKEALN N#CC(C(=O)CSc1nnc2sc3ccccc3n12)c1nc(-c2ccccc2)cs1 ZINC000032777071 556327495 /nfs/dbraw/zinc/32/74/95/556327495.db2.gz NNPWPYBCZYUXCT-AWEZNQCLSA-N 0 2 447.570 5.036 50 30 IKEALN N#C[C@@H](C(=O)CSc1nnc2sc3ccccc3n12)c1nc(-c2ccccc2)cs1 ZINC000032777071 556327499 /nfs/dbraw/zinc/32/74/99/556327499.db2.gz NNPWPYBCZYUXCT-AWEZNQCLSA-N 0 2 447.570 5.036 50 30 IKEALN Cc1cc2nc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)cc3)oc2cc1C ZINC000003083472 556518602 /nfs/dbraw/zinc/51/86/02/556518602.db2.gz WYETVGPODDSPKE-KBKYJPHKSA-N 0 2 449.894 6.746 50 30 IKEALN Cc1cc2ccccc2c(/N=C/c2cc(Br)cc(Br)c2O)c1C#N ZINC000017025246 556653240 /nfs/dbraw/zinc/65/32/40/556653240.db2.gz NHWRJSZLHORWDI-AUEPDCJTSA-N 0 2 444.126 6.001 50 30 IKEALN CCc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)N2CC)cc1 ZINC000018152698 556685281 /nfs/dbraw/zinc/68/52/81/556685281.db2.gz IIVXHNFOHNOQFN-LECRTAGSSA-N 0 2 449.498 5.248 50 30 IKEALN Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000136720979 556839043 /nfs/dbraw/zinc/83/90/43/556839043.db2.gz FTDBCTDSJHSDBK-NRFANRHFSA-N 0 2 445.935 5.458 50 30 IKEALN CCCCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000097986482 556999920 /nfs/dbraw/zinc/99/99/20/556999920.db2.gz ZEEKCBXVDUQBHD-UHFFFAOYSA-N 0 2 435.567 5.731 50 30 IKEALN CCCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2N)c1=O ZINC000585158750 557119683 /nfs/dbraw/zinc/11/96/83/557119683.db2.gz DZIDYJVKLIMYLD-UHFFFAOYSA-N 0 2 435.568 5.682 50 30 IKEALN O=C1C(=NNc2ccc(Oc3ccccc3)cc2)C(c2ccccc2)=NN1c1ccccc1 ZINC000100005985 557236879 /nfs/dbraw/zinc/23/68/79/557236879.db2.gz NOMSBCVLZBJPBF-PBBVDAKRSA-N 0 2 432.483 5.698 50 30 IKEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100553762 557264269 /nfs/dbraw/zinc/26/42/69/557264269.db2.gz XMOVENFEOFREAM-NRFANRHFSA-N 0 2 445.935 5.458 50 30 IKEALN CCCCCCCCCCCCCCCCCC[C@H]1[NH+]=C(CC(=O)[O-])N(CC)[C@@H]1O ZINC000101683473 557295073 /nfs/dbraw/zinc/29/50/73/557295073.db2.gz JMHNSQADFAHCJD-RCZVLFRGSA-O 0 2 425.678 5.834 50 30 IKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102692006 557364756 /nfs/dbraw/zinc/36/47/56/557364756.db2.gz SRBWSVMELFJEJV-GHNGSUTGSA-N 0 2 447.249 5.055 50 30 IKEALN CCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2n(CCCC)c1=O ZINC000102685186 557368612 /nfs/dbraw/zinc/36/86/12/557368612.db2.gz UYKWCTJIXSEXFK-UHFFFAOYSA-N 0 2 428.617 6.158 50 30 IKEALN C=CC/N=C1\SC(CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887177 568622271 /nfs/dbraw/zinc/62/22/71/568622271.db2.gz YFSUMVLXPNFICS-COPMAWBXSA-N 0 2 434.005 5.268 50 30 IKEALN C=CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887177 568622276 /nfs/dbraw/zinc/62/22/76/568622276.db2.gz YFSUMVLXPNFICS-COPMAWBXSA-N 0 2 434.005 5.268 50 30 IKEALN O=C(CC1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000103886035 568622285 /nfs/dbraw/zinc/62/22/85/568622285.db2.gz DWWBWNFSUIRQRR-ZPKJPUMHSA-N 0 2 448.032 5.634 50 30 IKEALN O=C(C[C@@H]1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000103886035 568622289 /nfs/dbraw/zinc/62/22/89/568622289.db2.gz DWWBWNFSUIRQRR-ZPKJPUMHSA-N 0 2 448.032 5.634 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000001197991 568736826 /nfs/dbraw/zinc/73/68/26/568736826.db2.gz HWDIOQVTFRUWJI-DKUDOZJNSA-N 0 2 440.455 5.086 50 30 IKEALN N#C[C@H](C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1)c1ncc(C(F)(F)F)cc1Cl ZINC000084368036 568797424 /nfs/dbraw/zinc/79/74/24/568797424.db2.gz XVLKZQJDYGUTTN-LBPRGKRZSA-N 0 2 425.197 5.287 50 30 IKEALN N#CC(C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1)c1ncc(C(F)(F)F)cc1Cl ZINC000084368036 568797425 /nfs/dbraw/zinc/79/74/25/568797425.db2.gz XVLKZQJDYGUTTN-LBPRGKRZSA-N 0 2 425.197 5.287 50 30 IKEALN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O ZINC000006600351 568935624 /nfs/dbraw/zinc/93/56/24/568935624.db2.gz RYHYKWNHYLVRBJ-WYMPLXKRSA-N 0 2 433.420 5.272 50 30 IKEALN Cc1cc(C)cc(NS(=O)(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3O)cc2)c1 ZINC000252459951 569184398 /nfs/dbraw/zinc/18/43/98/569184398.db2.gz AJVJHUVQPOKQCP-UHFFFAOYSA-N 0 2 449.359 5.867 50 30 IKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000252591349 569192625 /nfs/dbraw/zinc/19/26/25/569192625.db2.gz BADZRKRDDRKKTO-QGZVFWFLSA-N 0 2 432.977 5.527 50 30 IKEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000252591349 569192627 /nfs/dbraw/zinc/19/26/27/569192627.db2.gz BADZRKRDDRKKTO-QGZVFWFLSA-N 0 2 432.977 5.527 50 30 IKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000252606312 569194509 /nfs/dbraw/zinc/19/45/09/569194509.db2.gz GQWUGLXVQCFTQL-QGZVFWFLSA-N 0 2 448.470 5.195 50 30 IKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000252606312 569194510 /nfs/dbraw/zinc/19/45/10/569194510.db2.gz GQWUGLXVQCFTQL-QGZVFWFLSA-N 0 2 448.470 5.195 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617212 569197841 /nfs/dbraw/zinc/19/78/41/569197841.db2.gz KOOIHWWTGDBETJ-VDCHJRJCSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)C[C@H]2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617212 569197842 /nfs/dbraw/zinc/19/78/42/569197842.db2.gz KOOIHWWTGDBETJ-VDCHJRJCSA-N 0 2 432.549 5.231 50 30 IKEALN CCc1ccc2oc(-c3cc(N=Cc4cc([N+](=O)[O-])cc(OC)c4O)ccc3O)nc2c1 ZINC000252626681 569203424 /nfs/dbraw/zinc/20/34/24/569203424.db2.gz RDLZAQROXBLBHH-UHFFFAOYSA-N 0 2 433.420 5.136 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000252644082 569209476 /nfs/dbraw/zinc/20/94/76/569209476.db2.gz ZYRJTFHKLASHHY-KRWDZBQOSA-N 0 2 448.976 5.227 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000252644082 569209477 /nfs/dbraw/zinc/20/94/77/569209477.db2.gz ZYRJTFHKLASHHY-KRWDZBQOSA-N 0 2 448.976 5.227 50 30 IKEALN CC(C)(C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000027500980 569216570 /nfs/dbraw/zinc/21/65/70/569216570.db2.gz OWBIHUBDOLVPEQ-VULFUBBASA-N 0 2 438.911 6.298 50 30 IKEALN Cc1ccccc1NC(=O)c1cc2ccccc2c(/C=N/c2ccc([N+](=O)[O-])cc2O)c1O ZINC000027531073 569265725 /nfs/dbraw/zinc/26/57/25/569265725.db2.gz SIXPAKGLZODCKV-VULFUBBASA-N 0 2 441.443 5.471 50 30 IKEALN O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Cl)cc1Cl)c1ccccc1 ZINC000015161975 569387969 /nfs/dbraw/zinc/38/79/69/569387969.db2.gz XWQPFURNIVGXNP-FOKLQQMPSA-N 0 2 430.247 5.610 50 30 IKEALN O=C(CC1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000008386184 569462691 /nfs/dbraw/zinc/46/26/91/569462691.db2.gz DWWBWNFSUIRQRR-KHUIZHDGSA-N 0 2 448.032 5.634 50 30 IKEALN O=C(C[C@H]1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000008386184 569462692 /nfs/dbraw/zinc/46/26/92/569462692.db2.gz DWWBWNFSUIRQRR-KHUIZHDGSA-N 0 2 448.032 5.634 50 30 IKEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000008740358 569472761 /nfs/dbraw/zinc/47/27/61/569472761.db2.gz LFIXSWXSSDUEAX-LJQANCHMSA-N 0 2 434.473 5.136 50 30 IKEALN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008816391 569476764 /nfs/dbraw/zinc/47/67/64/569476764.db2.gz PXQBQFHCMZUKTB-OVJLLXBISA-N 0 2 436.364 5.200 50 30 IKEALN Cc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008816391 569476765 /nfs/dbraw/zinc/47/67/65/569476765.db2.gz PXQBQFHCMZUKTB-OVJLLXBISA-N 0 2 436.364 5.200 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014520 569496704 /nfs/dbraw/zinc/49/67/04/569496704.db2.gz PRLQUNVZZGGPIB-KROBSHITSA-N 0 2 440.455 5.086 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1 ZINC000009144563 569507298 /nfs/dbraw/zinc/50/72/98/569507298.db2.gz OTONKSDNNKIJLV-SSDVNMTOSA-N 0 2 438.237 5.622 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009370734 569526857 /nfs/dbraw/zinc/52/68/57/569526857.db2.gz XXNYPZYFQKYNGI-GQAFRRMJSA-N 0 2 440.455 5.086 50 30 IKEALN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009379961 569527810 /nfs/dbraw/zinc/52/78/10/569527810.db2.gz JANGBGBWWOSSEW-LJQANCHMSA-N 0 2 428.271 5.365 50 30 IKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl ZINC000009428050 569533505 /nfs/dbraw/zinc/53/35/05/569533505.db2.gz BZGYMWPZTVCURX-LJQANCHMSA-N 0 2 428.271 5.365 50 30 IKEALN Cc1csc(C(C#N)C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)n1 ZINC000009595465 569550745 /nfs/dbraw/zinc/55/07/45/569550745.db2.gz HPFKLZPGAIXPGU-GFCCVEGCSA-N 0 2 439.012 5.050 50 30 IKEALN Cc1csc([C@H](C#N)C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)n1 ZINC000009595465 569550746 /nfs/dbraw/zinc/55/07/46/569550746.db2.gz HPFKLZPGAIXPGU-GFCCVEGCSA-N 0 2 439.012 5.050 50 30 IKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(CC)C2=O)cc1 ZINC000009846348 520390284 /nfs/dbraw/zinc/39/02/84/520390284.db2.gz UGMUOQCCZQXROV-TYGLDRHGSA-N 0 2 439.581 5.072 50 30 IKEALN C[C@@H]1CCc2[nH]c3ccc(C(=O)[C@@H](C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133648 524718973 /nfs/dbraw/zinc/71/89/73/524718973.db2.gz XNCFSDXCKWWEHX-JLTOFOAXSA-N 0 2 445.975 6.560 50 30 IKEALN O=C(CC1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1ccc2ccccc2c1 ZINC000013069816 527144011 /nfs/dbraw/zinc/14/40/11/527144011.db2.gz PIPPHFOSYQDFEE-SFHVURJKSA-N 0 2 443.450 5.107 50 30 IKEALN O=C(C[C@@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1ccc2ccccc2c1 ZINC000013069816 527144024 /nfs/dbraw/zinc/14/40/24/527144024.db2.gz PIPPHFOSYQDFEE-SFHVURJKSA-N 0 2 443.450 5.107 50 30 IKEALN CCc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5)ccc4O)ccc3O)nc2c1 ZINC000002056874 555730893 /nfs/dbraw/zinc/73/08/93/555730893.db2.gz IERBRKBZSYRANR-UXHLAJHPSA-N 0 2 448.522 6.810 50 30 IKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000034799365 555918710 /nfs/dbraw/zinc/91/87/10/555918710.db2.gz QMPAZLQZGXTCEK-NFDUIPGLSA-N 0 2 425.484 5.186 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000008386181 556161803 /nfs/dbraw/zinc/16/18/03/556161803.db2.gz KOOIHWWTGDBETJ-GUOJDHJSSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000008386181 556161808 /nfs/dbraw/zinc/16/18/08/556161808.db2.gz KOOIHWWTGDBETJ-GUOJDHJSSA-N 0 2 432.549 5.231 50 30 IKEALN CCCCCCCCCCCCNC(=O)c1c(O)c2ccccc2n(CCCC)c1=O ZINC000008435511 556173326 /nfs/dbraw/zinc/17/33/26/556173326.db2.gz OYGJPAQXNHSDNJ-UHFFFAOYSA-N 0 2 428.617 6.158 50 30 IKEALN Cc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000003066546 556187263 /nfs/dbraw/zinc/18/72/63/556187263.db2.gz KLABRGBVFCEJIU-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1 ZINC000009846040 556313040 /nfs/dbraw/zinc/31/30/40/556313040.db2.gz PWLSRAYGEUZYSE-WNMDNWPKSA-N 0 2 443.572 5.280 50 30 IKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1 ZINC000009846040 556313047 /nfs/dbraw/zinc/31/30/47/556313047.db2.gz PWLSRAYGEUZYSE-WNMDNWPKSA-N 0 2 443.572 5.280 50 30 IKEALN O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000013880825 556325929 /nfs/dbraw/zinc/32/59/29/556325929.db2.gz VPMSMQTXADUFCU-VJNSTGJUSA-N 0 2 445.327 6.096 50 30 IKEALN Cc1ccccc1/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2O)C(=O)N1c1ccccc1C ZINC000015018379 556487117 /nfs/dbraw/zinc/48/71/17/556487117.db2.gz CMLRLSCKBXPNQA-TUIQHYKLSA-N 0 2 445.500 5.726 50 30 IKEALN Cc1cccc2oc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)c3)nc21 ZINC000003083461 556518594 /nfs/dbraw/zinc/51/85/94/556518594.db2.gz HAAONXSJJZKXMI-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN Cc1cc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c(O)c(Br)c1C ZINC000003092452 556520066 /nfs/dbraw/zinc/52/00/66/556520066.db2.gz WGIFIIJBOBXXLL-BHGWPJFGSA-N 0 2 437.293 6.036 50 30 IKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015769106 556549795 /nfs/dbraw/zinc/54/97/95/556549795.db2.gz JTKVWSABDAHHAV-VLSFKVKESA-N 0 2 440.455 5.086 50 30 IKEALN Cc1cccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)c1C ZINC000011903215 556670030 /nfs/dbraw/zinc/67/00/30/556670030.db2.gz XXZQYTXVKOMWTM-UHFFFAOYSA-N 0 2 446.576 5.366 50 30 IKEALN CCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000097944894 556823148 /nfs/dbraw/zinc/82/31/48/556823148.db2.gz AEJZAJVMVNMUQD-UHFFFAOYSA-N 0 2 435.590 5.643 50 30 IKEALN CCCCCCCCCCCCCCCCCCNC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000102053896 557309568 /nfs/dbraw/zinc/30/95/68/557309568.db2.gz KZTBDEXWLWZZES-UHFFFAOYSA-N 0 2 434.621 7.292 50 30 IKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000102668852 557362855 /nfs/dbraw/zinc/36/28/55/557362855.db2.gz PGNHDAYBGSOACL-PQIDUSIDSA-N 0 2 449.428 5.888 50 30 IKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000100241724 557389276 /nfs/dbraw/zinc/38/92/76/557389276.db2.gz UNLBWLGZDUAXKR-OBGMXFBLSA-N 0 2 443.474 5.407 50 30 IKEALN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000102858054 557399181 /nfs/dbraw/zinc/39/91/81/557399181.db2.gz ORDFAXRQDNMFJA-NHFXJNLRSA-N 0 2 442.298 5.517 50 30 IKEALN CCCCCCCCCn1c(O)c(C(=O)Nc2cc(C)ccc2C)c(=O)c2ccccc21 ZINC000102931608 557412694 /nfs/dbraw/zinc/41/26/94/557412694.db2.gz NQOFYLJEKKBTTK-UHFFFAOYSA-N 0 2 434.580 6.327 50 30 IKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000102931608 557412697 /nfs/dbraw/zinc/41/26/97/557412697.db2.gz NQOFYLJEKKBTTK-UHFFFAOYSA-N 0 2 434.580 6.327 50 30 IKEALN CCCCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=N)S1 ZINC000103680320 557440110 /nfs/dbraw/zinc/44/01/10/557440110.db2.gz VQEACJSJGZUGLJ-SWGFWHAOSA-N 0 2 439.368 5.679 50 30 IKEALN N#C[C@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1Cl ZINC000003447676 568749704 /nfs/dbraw/zinc/74/97/04/568749704.db2.gz SHPFHBBTSCCCJQ-OAHLLOKOSA-N 0 2 436.842 5.214 50 30 IKEALN N#CC(C(=O)CSc1ccccc1Br)c1nc(-c2ccccc2)cs1 ZINC000026114199 568849734 /nfs/dbraw/zinc/84/97/34/568849734.db2.gz PNVGYNKIMASBKX-CQSZACIVSA-N 0 2 429.364 5.541 50 30 IKEALN N#C[C@H](C(=O)CSc1ccccc1Br)c1nc(-c2ccccc2)cs1 ZINC000026114199 568849735 /nfs/dbraw/zinc/84/97/35/568849735.db2.gz PNVGYNKIMASBKX-CQSZACIVSA-N 0 2 429.364 5.541 50 30 IKEALN N#Cc1c(/N=C/c2cc(Br)cc(Br)c2O)sc2c1CCCC2 ZINC000001955825 568923793 /nfs/dbraw/zinc/92/37/93/568923793.db2.gz REOIEMWVTYTIGF-DNTJNYDQSA-N 0 2 440.160 5.480 50 30 IKEALN CCc1ccccc1N=C1SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000252588326 569191554 /nfs/dbraw/zinc/19/15/54/569191554.db2.gz AAMCXELSFXQLKU-QGZVFWFLSA-N 0 2 436.364 5.146 50 30 IKEALN CCc1ccccc1N=C1S[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000252588326 569191556 /nfs/dbraw/zinc/19/15/56/569191556.db2.gz AAMCXELSFXQLKU-QGZVFWFLSA-N 0 2 436.364 5.146 50 30 IKEALN CC(C)c1ccc(NC(=O)CC2SC(=Nc3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000252592235 569192680 /nfs/dbraw/zinc/19/26/80/569192680.db2.gz BDVUPDOPKYNLCH-SFHVURJKSA-N 0 2 449.498 5.419 50 30 IKEALN CC(C)c1ccc(NC(=O)C[C@@H]2SC(=Nc3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000252592235 569192682 /nfs/dbraw/zinc/19/26/82/569192682.db2.gz BDVUPDOPKYNLCH-SFHVURJKSA-N 0 2 449.498 5.419 50 30 IKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000252591348 569192714 /nfs/dbraw/zinc/19/27/14/569192714.db2.gz 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Cc1cc2nc(-c3cccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)c3)oc2cc1C ZINC000003114214 569213294 /nfs/dbraw/zinc/21/32/94/569213294.db2.gz SDBGMIZVNZUQLV-KBKYJPHKSA-N 0 2 449.894 6.746 50 30 IKEALN CC12CC3(C)CC(C)(C1)CC(C/[NH+]=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])(C2)C3 ZINC000027468990 569215350 /nfs/dbraw/zinc/21/53/50/569215350.db2.gz ZJICJIYEAGKKDW-TXNBCWFRSA-N 0 2 435.362 5.869 50 30 IKEALN COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1Cl ZINC000027500918 569216602 /nfs/dbraw/zinc/21/66/02/569216602.db2.gz AUGRLQYLSLMLAH-WYMPLXKRSA-N 0 2 431.275 5.957 50 30 IKEALN CCCCCCCCn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000003133377 569440712 /nfs/dbraw/zinc/44/07/12/569440712.db2.gz HYZQLVUKFJXZFE-UHFFFAOYSA-N 0 2 443.613 5.823 50 30 IKEALN Cc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008815843 569476734 /nfs/dbraw/zinc/47/67/34/569476734.db2.gz PXQBQFHCMZUKTB-OCLJWFPGSA-N 0 2 436.364 5.200 50 30 IKEALN Cc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C 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IKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)C1CCCCC1 ZINC000008385017 556160922 /nfs/dbraw/zinc/16/09/22/556160922.db2.gz QHSJPLDQJYSMPY-QAYGKXGKSA-N 0 2 440.491 5.418 50 30 IKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)C1CCCCC1 ZINC000008385017 556160924 /nfs/dbraw/zinc/16/09/24/556160924.db2.gz QHSJPLDQJYSMPY-QAYGKXGKSA-N 0 2 440.491 5.418 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000008385296 556161166 /nfs/dbraw/zinc/16/11/66/556161166.db2.gz ZYRJTFHKLASHHY-NFXIUMSZSA-N 0 2 448.976 5.227 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000008385296 556161169 /nfs/dbraw/zinc/16/11/69/556161169.db2.gz ZYRJTFHKLASHHY-NFXIUMSZSA-N 0 2 448.976 5.227 50 30 IKEALN COc1ccc(-n2c(C)c(C#N)c3cc(Br)c(O)c(Br)c32)cc1 ZINC000000978450 556573782 /nfs/dbraw/zinc/57/37/82/556573782.db2.gz IDSDCOYQARMLEA-UHFFFAOYSA-N 0 2 436.103 5.050 50 30 IKEALN CC/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2sc1=O)=N\Nc1ccccc1 ZINC000016102017 556582996 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CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000100241726 557389265 /nfs/dbraw/zinc/38/92/65/557389265.db2.gz UNLBWLGZDUAXKR-AZYSCILLSA-N 0 2 443.474 5.407 50 30 IKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000104082440 557449883 /nfs/dbraw/zinc/44/98/83/557449883.db2.gz ZSRYAQQDQCAALM-KHELOEERSA-N 0 2 425.484 5.186 50 30 IKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)ccc3O)nc2c1 ZINC000001021122 568653107 /nfs/dbraw/zinc/65/31/07/568653107.db2.gz HGQFLTGOXZHPIC-VULFUBBASA-N 0 2 439.427 6.428 50 30 IKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001451088 568818679 /nfs/dbraw/zinc/81/86/79/568818679.db2.gz ZETYJBULWHOQEK-MRXNPFEDSA-N 0 2 435.288 5.134 50 30 IKEALN N#CC(C(=O)CSc1ccccc1Br)c1nc(-c2ccccc2)cs1 ZINC000026114206 568849725 /nfs/dbraw/zinc/84/97/25/568849725.db2.gz PNVGYNKIMASBKX-AWEZNQCLSA-N 0 2 429.364 5.541 50 30 IKEALN N#C[C@@H](C(=O)CSc1ccccc1Br)c1nc(-c2ccccc2)cs1 ZINC000026114206 568849727 /nfs/dbraw/zinc/84/97/27/568849727.db2.gz PNVGYNKIMASBKX-AWEZNQCLSA-N 0 2 429.364 5.541 50 30 IKEALN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3c4c(cccc42)CC3)c1O ZINC000016450167 568903573 /nfs/dbraw/zinc/90/35/73/568903573.db2.gz QGFPTXKQJJTOIN-RWPZCVJISA-N 0 2 442.902 6.547 50 30 IKEALN CC[C@@H](C)c1ccc(O)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000001948853 568923704 /nfs/dbraw/zinc/92/37/04/568923704.db2.gz QSXNZZVTGFETRU-NXYZXBHKSA-N 0 2 438.911 6.514 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000252600960 569193857 /nfs/dbraw/zinc/19/38/57/569193857.db2.gz DWKRQECERAXCQG-QHCPKHFHSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2SC(=Nc3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000252600960 569193860 /nfs/dbraw/zinc/19/38/60/569193860.db2.gz DWKRQECERAXCQG-QHCPKHFHSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617210 569197812 /nfs/dbraw/zinc/19/78/12/569197812.db2.gz KOOIHWWTGDBETJ-QBMHMRATSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617210 569197814 /nfs/dbraw/zinc/19/78/14/569197814.db2.gz KOOIHWWTGDBETJ-QBMHMRATSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617209 569197856 /nfs/dbraw/zinc/19/78/56/569197856.db2.gz KOOIHWWTGDBETJ-DBGNQFJWSA-N 0 2 432.549 5.231 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2SC(=NN=C(C=Cc3ccccc3)C3CC3)NC2=O)cc1 ZINC000252617209 569197857 /nfs/dbraw/zinc/19/78/57/569197857.db2.gz KOOIHWWTGDBETJ-DBGNQFJWSA-N 0 2 432.549 5.231 50 30 IKEALN N#Cc1c(N=Cc2cc(Br)cc(Br)c2O)sc2c1CCCC2 ZINC000252626731 569203418 /nfs/dbraw/zinc/20/34/18/569203418.db2.gz REOIEMWVTYTIGF-UHFFFAOYSA-N 0 2 440.160 5.480 50 30 IKEALN O=C(OCc1ccccc1)[C@@H]([C@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274810 569217914 /nfs/dbraw/zinc/21/79/14/569217914.db2.gz PNLJTDSOHFTNAV-DNQXCXABSA-N 0 2 446.528 5.531 50 30 IKEALN O=C(OCc1ccccc1)C([C@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274810 569217916 /nfs/dbraw/zinc/21/79/16/569217916.db2.gz PNLJTDSOHFTNAV-DNQXCXABSA-N 0 2 446.528 5.531 50 30 IKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000002315112 569272316 /nfs/dbraw/zinc/27/23/16/569272316.db2.gz HEYQIGPAGSPDSN-UHFFFAOYSA-N 0 2 432.524 5.196 50 30 IKEALN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008815837 569476794 /nfs/dbraw/zinc/47/67/94/569476794.db2.gz MJMNLWXFIAYZNY-OCLJWFPGSA-N 0 2 436.364 5.200 50 30 IKEALN Cc1cc(Cl)ccc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008815837 569476795 /nfs/dbraw/zinc/47/67/95/569476795.db2.gz MJMNLWXFIAYZNY-OCLJWFPGSA-N 0 2 436.364 5.200 50 30 IKEALN CCC(N=Nc1nc2ccccc2n1Cc1ccccc1)N=Nc1ccc([N+](=O)[O-])cc1O ZINC000008926068 569487161 /nfs/dbraw/zinc/48/71/61/569487161.db2.gz HHXQGKWNHWLSFT-KAXRPWOPSA-N 0 2 443.467 5.618 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009370736 569526870 /nfs/dbraw/zinc/52/68/70/569526870.db2.gz XXNYPZYFQKYNGI-JELBAWGMSA-N 0 2 440.455 5.086 50 30 IKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1 ZINC000009379757 569527820 /nfs/dbraw/zinc/52/78/20/569527820.db2.gz HZYBHUSUBXHFHT-NSFRLNINSA-N 0 2 449.428 5.888 50 30 IKEALN CCc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)N2CC)cc1 ZINC000017085281 523876922 /nfs/dbraw/zinc/87/69/22/523876922.db2.gz IIVXHNFOHNOQFN-ZMRQUTOFSA-N 0 2 449.498 5.248 50 30 IKEALN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Br)cc(Cl)c1O ZINC000009805338 527328258 /nfs/dbraw/zinc/32/82/58/527328258.db2.gz BQKVPNODWHEEJH-CGOBSMCZSA-N 0 2 438.587 5.181 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)c1 ZINC000013015041 527370073 /nfs/dbraw/zinc/37/00/73/527370073.db2.gz NMGKZXVLLWHTHJ-FSJBWODESA-N 0 2 435.530 6.268 50 30 IKEALN CCc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CC)cc1 ZINC000000992179 555596812 /nfs/dbraw/zinc/59/68/12/555596812.db2.gz PRHZXBLIJBDRNO-MAVBTGMRSA-N 0 2 429.973 5.191 50 30 IKEALN CCc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CC)cc1 ZINC000000992181 555596903 /nfs/dbraw/zinc/59/69/03/555596903.db2.gz PRHZXBLIJBDRNO-COPMAWBXSA-N 0 2 429.973 5.191 50 30 IKEALN CC/N=C1/SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000002051361 555729231 /nfs/dbraw/zinc/72/92/31/555729231.db2.gz HSUVZLRXKILBAM-LRWZUSMTSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000002051361 555729234 /nfs/dbraw/zinc/72/92/34/555729234.db2.gz HSUVZLRXKILBAM-LRWZUSMTSA-N 0 2 442.412 5.365 50 30 IKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1O ZINC000003192675 555896216 /nfs/dbraw/zinc/89/62/16/555896216.db2.gz FXTAIFMULBXMJU-SSDVNMTOSA-N 0 2 438.237 5.622 50 30 IKEALN Cc1ccc(C(c2ccc(C)o2)c2ccc(/N=C/c3cc(C)cc([N+](=O)[O-])c3O)cc2)o1 ZINC000004280956 555982479 /nfs/dbraw/zinc/98/24/79/555982479.db2.gz FMOYYAATLFAYGD-VULFUBBASA-N 0 2 430.460 6.342 50 30 IKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000008385283 556161202 /nfs/dbraw/zinc/16/12/02/556161202.db2.gz BADZRKRDDRKKTO-NFXIUMSZSA-N 0 2 432.977 5.527 50 30 IKEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000008385283 556161206 /nfs/dbraw/zinc/16/12/06/556161206.db2.gz BADZRKRDDRKKTO-NFXIUMSZSA-N 0 2 432.977 5.527 50 30 IKEALN Cc1cc(C)cc(NC(=O)CC2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)c1 ZINC000008648239 556195985 /nfs/dbraw/zinc/19/59/85/556195985.db2.gz XRZDNQFKJCLLFQ-QFIPXVFZSA-N 0 2 435.593 5.599 50 30 IKEALN Cc1cc(C)cc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)c1 ZINC000008648239 556195987 /nfs/dbraw/zinc/19/59/87/556195987.db2.gz XRZDNQFKJCLLFQ-QFIPXVFZSA-N 0 2 435.593 5.599 50 30 IKEALN N#CC(C(=O)CSc1nnc2sc3ccccc3n12)c1nc(-c2ccccc2)cs1 ZINC000032777069 556327487 /nfs/dbraw/zinc/32/74/87/556327487.db2.gz NNPWPYBCZYUXCT-CQSZACIVSA-N 0 2 447.570 5.036 50 30 IKEALN N#C[C@H](C(=O)CSc1nnc2sc3ccccc3n12)c1nc(-c2ccccc2)cs1 ZINC000032777069 556327491 /nfs/dbraw/zinc/32/74/91/556327491.db2.gz NNPWPYBCZYUXCT-CQSZACIVSA-N 0 2 447.570 5.036 50 30 IKEALN Cc1cc2nc(-c3cc(/N=C/c4cc(Br)ccc4O)ccc3O)oc2cc1C ZINC000013899118 556330939 /nfs/dbraw/zinc/33/09/39/556330939.db2.gz BHXJYXZAKGPJFG-BHGWPJFGSA-N 0 2 437.293 6.036 50 30 IKEALN O=C(CC1SC(=NN=CC=Cc2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015767729 556549188 /nfs/dbraw/zinc/54/91/88/556549188.db2.gz LWTVXADIWHQWKN-FDXXKCGESA-N 0 2 447.347 5.449 50 30 IKEALN O=C(C[C@H]1SC(=NN=CC=Cc2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015767729 556549192 /nfs/dbraw/zinc/54/91/92/556549192.db2.gz LWTVXADIWHQWKN-FDXXKCGESA-N 0 2 447.347 5.449 50 30 IKEALN Cc1ccc(/C(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)=N\O)cc1 ZINC000100552699 556618602 /nfs/dbraw/zinc/61/86/02/556618602.db2.gz TTXILKDUFBKGQG-COOPMVRXSA-N 0 2 427.500 5.566 50 30 IKEALN Cc1cccc2oc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)cc3)nc21 ZINC000003114234 556685925 /nfs/dbraw/zinc/68/59/25/556685925.db2.gz WVHKKIKIKBSWKU-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN CC[C@@H](C)C(=O)NC(Nc1ccc(Cl)cc1C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000097949538 556840589 /nfs/dbraw/zinc/84/05/89/556840589.db2.gz YQXCIRVPBXTMRV-SSDOTTSWSA-N 0 2 444.725 5.754 50 30 IKEALN CCCCCCCCCCCCSC(=S)Nc1ccc(Br)c(C)c1 ZINC000095723022 557160305 /nfs/dbraw/zinc/16/03/05/557160305.db2.gz PJQLWGHMLCAWGY-UHFFFAOYSA-N 0 2 430.521 8.108 50 30 IKEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000101231606 557264104 /nfs/dbraw/zinc/26/41/04/557264104.db2.gz VBPYAJSFZJKWKG-YDJIHCHBSA-N 0 2 440.337 5.180 50 30 IKEALN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000101494693 557288235 /nfs/dbraw/zinc/28/82/35/557288235.db2.gz GMYSLPDDFGUHLI-GOTSBPSXSA-N 0 2 429.545 5.156 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000101494693 557288238 /nfs/dbraw/zinc/28/82/38/557288238.db2.gz GMYSLPDDFGUHLI-GOTSBPSXSA-N 0 2 429.545 5.156 50 30 IKEALN CCCCCCCCCCCCCCCCCC[C@@H]1[NH+]=C(CC(=O)[O-])N(CC)[C@@H]1O ZINC000101683469 557295067 /nfs/dbraw/zinc/29/50/67/557295067.db2.gz JMHNSQADFAHCJD-WIOPSUGQSA-O 0 2 425.678 5.834 50 30 IKEALN CC/N=C1\SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000103892048 557442308 /nfs/dbraw/zinc/44/23/08/557442308.db2.gz HSUVZLRXKILBAM-HLGQQVFSSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000103892048 557442311 /nfs/dbraw/zinc/44/23/11/557442311.db2.gz HSUVZLRXKILBAM-HLGQQVFSSA-N 0 2 442.412 5.365 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)c1 ZINC000015133603 568663823 /nfs/dbraw/zinc/66/38/23/568663823.db2.gz BOHNEPSDQJEYSL-SSDVNMTOSA-N 0 2 438.237 5.622 50 30 IKEALN Cc1cccc(NC(=O)CC2SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000252460284 569184422 /nfs/dbraw/zinc/18/44/22/569184422.db2.gz DBYDZGCAIPUUFW-QHCPKHFHSA-N 0 2 443.572 5.198 50 30 IKEALN Cc1cccc(NC(=O)C[C@@H]2SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000252460284 569184423 /nfs/dbraw/zinc/18/44/23/569184423.db2.gz DBYDZGCAIPUUFW-QHCPKHFHSA-N 0 2 443.572 5.198 50 30 IKEALN CCc1ccccc1N=C1SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000252588325 569191643 /nfs/dbraw/zinc/19/16/43/569191643.db2.gz AAMCXELSFXQLKU-KRWDZBQOSA-N 0 2 436.364 5.146 50 30 IKEALN CCc1ccccc1N=C1S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000252588325 569191644 /nfs/dbraw/zinc/19/16/44/569191644.db2.gz AAMCXELSFXQLKU-KRWDZBQOSA-N 0 2 436.364 5.146 50 30 IKEALN CC(C)c1ccc(NC(=O)CC2SC(=Nc3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000252592234 569192661 /nfs/dbraw/zinc/19/26/61/569192661.db2.gz BDVUPDOPKYNLCH-GOSISDBHSA-N 0 2 449.498 5.419 50 30 IKEALN CC(C)c1ccc(NC(=O)C[C@H]2SC(=Nc3cccc(C(F)(F)F)c3)N(C)C2=O)cc1 ZINC000252592234 569192663 /nfs/dbraw/zinc/19/26/63/569192663.db2.gz BDVUPDOPKYNLCH-GOSISDBHSA-N 0 2 449.498 5.419 50 30 IKEALN O=C(Oc1ccccc1C=Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1Br ZINC000252601752 569193635 /nfs/dbraw/zinc/19/36/35/569193635.db2.gz FCOKMKWFLZBPJS-UHFFFAOYSA-N 0 2 441.237 5.033 50 30 IKEALN CCc1ccc(N=C2SC(CC(=O)Nc3ccccc3C(F)(F)F)C(=O)N2CC)cc1 ZINC000252611307 569197268 /nfs/dbraw/zinc/19/72/68/569197268.db2.gz IIVXHNFOHNOQFN-GOSISDBHSA-N 0 2 449.498 5.248 50 30 IKEALN Cc1ccccc1NN=C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 ZINC000252617085 569197644 /nfs/dbraw/zinc/19/76/44/569197644.db2.gz KLYQHVASGGCTIR-UHFFFAOYSA-N 0 2 437.528 5.338 50 30 IKEALN CCc1ccc(N=C2SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CC)cc1 ZINC000252624591 569202801 /nfs/dbraw/zinc/20/28/01/569202801.db2.gz PRHZXBLIJBDRNO-IBGZPJMESA-N 0 2 429.973 5.191 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000252644083 569209488 /nfs/dbraw/zinc/20/94/88/569209488.db2.gz ZYRJTFHKLASHHY-QGZVFWFLSA-N 0 2 448.976 5.227 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000252644083 569209489 /nfs/dbraw/zinc/20/94/89/569209489.db2.gz ZYRJTFHKLASHHY-QGZVFWFLSA-N 0 2 448.976 5.227 50 30 IKEALN O=C(OCc1ccccc1)[C@H]([C@@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274813 569217851 /nfs/dbraw/zinc/21/78/51/569217851.db2.gz PNLJTDSOHFTNAV-ZEQRLZLVSA-N 0 2 446.528 5.531 50 30 IKEALN O=C(OCc1ccccc1)C([C@@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274813 569217853 /nfs/dbraw/zinc/21/78/53/569217853.db2.gz PNLJTDSOHFTNAV-ZEQRLZLVSA-N 0 2 446.528 5.531 50 30 IKEALN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(O)c(Cl)c1 ZINC000019973644 569332303 /nfs/dbraw/zinc/33/23/03/569332303.db2.gz MOEBMQURWFZZQE-UHFFFAOYSA-N 0 2 434.363 5.672 50 30 IKEALN Cc1ccc2nc(-c3ccc(/N=C/c4cc(C)cc(Br)c4O)cc3O)oc2c1 ZINC000003184583 569441399 /nfs/dbraw/zinc/44/13/99/569441399.db2.gz BSLIGPVPIHCSPU-BHGWPJFGSA-N 0 2 437.293 6.036 50 30 IKEALN COc1ccc(-c2nc(SCc3ccc(-c4ccccc4)cc3)[nH]c(=O)c2C#N)cc1 ZINC000040034374 569483216 /nfs/dbraw/zinc/48/32/16/569483216.db2.gz YZYBIGKCZDKHLK-UHFFFAOYSA-N 0 2 425.513 5.276 50 30 IKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 ZINC000009331659 569523062 /nfs/dbraw/zinc/52/30/62/569523062.db2.gz IPUYFPMFIOIFJD-CVYRBCPQSA-N 0 2 425.484 5.186 50 30 biogenic IKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1 ZINC000009380433 569527924 /nfs/dbraw/zinc/52/79/24/569527924.db2.gz HZYBHUSUBXHFHT-WOOPDLCSSA-N 0 2 449.428 5.888 50 30 IKEALN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000009660243 569556756 /nfs/dbraw/zinc/55/67/56/569556756.db2.gz RTPOXGDNAOTOOA-BRJLIKDPSA-N 0 2 447.447 5.580 50 30 IKEALN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000009679141 569559735 /nfs/dbraw/zinc/55/97/35/569559735.db2.gz CMOIZDCWKXZRLI-BHGWPJFGSA-N 0 2 433.420 5.190 50 30 IKEALN C=CCn1c(SCc2nc(=O)c3sccc3[nH]2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000003308728 519248174 /nfs/dbraw/zinc/24/81/74/519248174.db2.gz XTZJSIZTAIQGFJ-UHFFFAOYSA-N 0 2 437.594 5.019 50 30 IKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O ZINC000299738302 520072146 /nfs/dbraw/zinc/07/21/46/520072146.db2.gz RZLVMARTKAKGKZ-UHFFFAOYSA-N 0 2 449.576 5.848 50 30 IKEALN CCCc1ccc(NC(=O)CC2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)cc1 ZINC000012368600 521400503 /nfs/dbraw/zinc/40/05/03/521400503.db2.gz GXUXJFARBYCDBN-QHCPKHFHSA-N 0 2 449.620 5.935 50 30 IKEALN CCCc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)cc1 ZINC000012368600 521400517 /nfs/dbraw/zinc/40/05/17/521400517.db2.gz GXUXJFARBYCDBN-QHCPKHFHSA-N 0 2 449.620 5.935 50 30 IKEALN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1 ZINC000012995510 524067241 /nfs/dbraw/zinc/06/72/41/524067241.db2.gz WGHRYNFGQFIOMY-OAQYLSRUSA-N 0 2 431.561 5.213 50 30 IKEALN CCc1cccc(CC)c1/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)S1 ZINC000012995510 524067242 /nfs/dbraw/zinc/06/72/42/524067242.db2.gz WGHRYNFGQFIOMY-OAQYLSRUSA-N 0 2 431.561 5.213 50 30 IKEALN Cc1cccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)c1 ZINC000003066529 524120988 /nfs/dbraw/zinc/12/09/88/524120988.db2.gz BKWKSPDPSSYLHG-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN Cc1ccccc1NN=C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 ZINC000013573843 525219078 /nfs/dbraw/zinc/21/90/78/525219078.db2.gz KLYQHVASGGCTIR-NFFVHWSESA-N 0 2 437.528 5.338 50 30 IKEALN Cc1ccc(-c2cs/c(=N/N=C/c3cc([N+](=O)[O-])ccc3O)n2-c2ccccc2)cc1 ZINC000036056520 525778572 /nfs/dbraw/zinc/77/85/72/525778572.db2.gz FUQQISJJNAQAPM-ULSSEVJHSA-N 0 2 430.489 5.063 50 30 IKEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3c(Nc3ccccc3)n2)n1 ZINC000022416131 526401083 /nfs/dbraw/zinc/40/10/83/526401083.db2.gz HBUKWNYUFNWHLF-KRWDZBQOSA-N 0 2 431.546 5.107 50 30 IKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3c(Nc3ccccc3)n2)n1 ZINC000022416131 526401096 /nfs/dbraw/zinc/40/10/96/526401096.db2.gz HBUKWNYUFNWHLF-KRWDZBQOSA-N 0 2 431.546 5.107 50 30 IKEALN O=C(CC1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc2ccccc21 ZINC000013096838 527143928 /nfs/dbraw/zinc/14/39/28/527143928.db2.gz DMACXYKQWQVMDO-SFHVURJKSA-N 0 2 443.450 5.107 50 30 IKEALN O=C(C[C@@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc2ccccc21 ZINC000013096838 527143940 /nfs/dbraw/zinc/14/39/40/527143940.db2.gz DMACXYKQWQVMDO-SFHVURJKSA-N 0 2 443.450 5.107 50 30 IKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000000721236 555550227 /nfs/dbraw/zinc/55/02/27/555550227.db2.gz QMPAZLQZGXTCEK-LWMHEAGWSA-N 0 2 425.484 5.186 50 30 IKEALN CCc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000000996813 555598658 /nfs/dbraw/zinc/59/86/58/555598658.db2.gz AAMCXELSFXQLKU-DJUDNFEDSA-N 0 2 436.364 5.146 50 30 IKEALN CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000000996813 555598660 /nfs/dbraw/zinc/59/86/60/555598660.db2.gz AAMCXELSFXQLKU-DJUDNFEDSA-N 0 2 436.364 5.146 50 30 IKEALN O=S(=O)(Nc1ccc(F)cc1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000001087124 555626533 /nfs/dbraw/zinc/62/65/33/555626533.db2.gz NKXLXDMUXLHWPW-FOKLQQMPSA-N 0 2 439.295 5.390 50 30 IKEALN Cc1oc2c(c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1)c(F)c(F)c(F)c2F ZINC000002153823 555749988 /nfs/dbraw/zinc/74/99/88/555749988.db2.gz YBQHOZVSFGTZIT-UHFFFAOYSA-N 0 2 427.297 5.117 50 30 IKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000002290421 555765907 /nfs/dbraw/zinc/76/59/07/555765907.db2.gz PPTRVZYLAACTNX-UHFFFAOYSA-N 0 2 434.580 6.327 50 30 IKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000034799366 555918704 /nfs/dbraw/zinc/91/87/04/555918704.db2.gz QMPAZLQZGXTCEK-YQACCMODSA-N 0 2 425.484 5.186 50 30 IKEALN CC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000008385086 556160952 /nfs/dbraw/zinc/16/09/52/556160952.db2.gz YOGWQOHIDGWWFP-MLVIZHJXSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000008385086 556160955 /nfs/dbraw/zinc/16/09/55/556160955.db2.gz YOGWQOHIDGWWFP-MLVIZHJXSA-N 0 2 442.412 5.365 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000008385295 556161193 /nfs/dbraw/zinc/16/11/93/556161193.db2.gz ZYRJTFHKLASHHY-YSGZUTGPSA-N 0 2 448.976 5.227 50 30 IKEALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(=NN=C2C=C(C)CC(C)(C)C2)NC1=O ZINC000008385295 556161195 /nfs/dbraw/zinc/16/11/95/556161195.db2.gz ZYRJTFHKLASHHY-YSGZUTGPSA-N 0 2 448.976 5.227 50 30 IKEALN CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000008385537 556161495 /nfs/dbraw/zinc/16/14/95/556161495.db2.gz CTWBLRNUTHKPTJ-PYCFMQQDSA-N 0 2 434.536 5.401 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009019285 556241318 /nfs/dbraw/zinc/24/13/18/556241318.db2.gz JGSXFYJLSDWPHZ-OMHSXHNCSA-N 0 2 440.455 5.086 50 30 IKEALN O=C1c2ccccc2C2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Sc1ccccc1N2 ZINC000009291133 556273931 /nfs/dbraw/zinc/27/39/31/556273931.db2.gz ZCHQGVZQXKGEJO-QHCPKHFHSA-N 0 2 430.441 5.190 50 30 IKEALN O=C1c2ccccc2C2=Nc3ccccc3S[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)C12 ZINC000009291133 556273934 /nfs/dbraw/zinc/27/39/34/556273934.db2.gz ZCHQGVZQXKGEJO-QHCPKHFHSA-N 0 2 430.441 5.190 50 30 IKEALN O=C(CC1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015746745 556548491 /nfs/dbraw/zinc/54/84/91/556548491.db2.gz KPDRXVKNWQNJLV-HNNXBMFYSA-N 0 2 441.384 5.010 50 30 IKEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015746745 556548492 /nfs/dbraw/zinc/54/84/92/556548492.db2.gz KPDRXVKNWQNJLV-HNNXBMFYSA-N 0 2 441.384 5.010 50 30 IKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1 ZINC000018023953 556681590 /nfs/dbraw/zinc/68/15/90/556681590.db2.gz RKGPZXKLJQNHEY-WOLPYFHWSA-N 0 2 443.572 5.464 50 30 IKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c(C)c1 ZINC000018023953 556681593 /nfs/dbraw/zinc/68/15/93/556681593.db2.gz RKGPZXKLJQNHEY-WOLPYFHWSA-N 0 2 443.572 5.464 50 30 IKEALN Oc1c(Br)cc(/C=N/c2ccc3c4c(cccc42)CC3)c(O)c1Br ZINC000096509943 557202279 /nfs/dbraw/zinc/20/22/79/557202279.db2.gz OBDINIJNQDRXNW-LSFURLLWSA-N 0 2 447.126 5.625 50 30 IKEALN CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000101081409 557230116 /nfs/dbraw/zinc/23/01/16/557230116.db2.gz XQEHCVCZTGGBMR-RVIYGNEXSA-N 0 2 437.348 5.722 50 30 IKEALN O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1)c1ccc(Cl)cc1Cl ZINC000012353270 557270745 /nfs/dbraw/zinc/27/07/45/557270745.db2.gz XNPAWQZQAVMGLV-FOKLQQMPSA-N 0 2 430.247 5.610 50 30 IKEALN O=C(CC1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000103886029 557318919 /nfs/dbraw/zinc/31/89/19/557318919.db2.gz DWWBWNFSUIRQRR-XUKXGFMLSA-N 0 2 448.032 5.634 50 30 IKEALN O=C(C[C@@H]1S/C(=N/C2CCCCC2)N(C2CCCCC2)C1=O)Nc1ccccc1Cl ZINC000103886029 557318926 /nfs/dbraw/zinc/31/89/26/557318926.db2.gz DWWBWNFSUIRQRR-XUKXGFMLSA-N 0 2 448.032 5.634 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000100145057 557334586 /nfs/dbraw/zinc/33/45/86/557334586.db2.gz WYDWSLXKZMJAJY-XIQMRYHBSA-N 0 2 440.455 5.086 50 30 IKEALN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102928762 557410864 /nfs/dbraw/zinc/41/08/64/557410864.db2.gz CWFYZPLFQJOJOV-WOOAAIBNSA-N 0 2 428.271 5.208 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cc5ccccc5cc4O)nc3c2)c1 ZINC000015135280 568664080 /nfs/dbraw/zinc/66/40/80/568664080.db2.gz YZYMSUGUDVWGKE-DHRITJCHSA-N 0 2 425.400 5.718 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000001197983 568736728 /nfs/dbraw/zinc/73/67/28/568736728.db2.gz HWDIOQVTFRUWJI-ZXYASIKESA-N 0 2 440.455 5.086 50 30 IKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000252606311 569194571 /nfs/dbraw/zinc/19/45/71/569194571.db2.gz GQWUGLXVQCFTQL-KRWDZBQOSA-N 0 2 448.470 5.195 50 30 IKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000252606311 569194573 /nfs/dbraw/zinc/19/45/73/569194573.db2.gz GQWUGLXVQCFTQL-KRWDZBQOSA-N 0 2 448.470 5.195 50 30 IKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000003114238 569213265 /nfs/dbraw/zinc/21/32/65/569213265.db2.gz UEMDPPQZVQJQIL-KIBLKLHPSA-N 0 2 439.830 6.269 50 30 IKEALN COc1ccc(OC)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000027500975 569216599 /nfs/dbraw/zinc/21/65/99/569216599.db2.gz JABYZJGAGKZANA-ZMOGYAJESA-N 0 2 426.856 5.312 50 30 IKEALN O=C1c2cc(Cl)ccc2O/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000299738157 569408504 /nfs/dbraw/zinc/40/85/04/569408504.db2.gz CJVGFLPKZPKSOT-ACAGNQJTSA-N 0 2 430.479 5.187 50 30 IKEALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccccc1C(F)(F)F ZINC000003337349 569446713 /nfs/dbraw/zinc/44/67/13/569446713.db2.gz VIXJPSZTRQLLKH-UHFFFAOYSA-N 0 2 437.283 5.544 50 30 IKEALN N#C[C@@H](c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1Cl ZINC000003447680 569451433 /nfs/dbraw/zinc/45/14/33/569451433.db2.gz SHPFHBBTSCCCJQ-HNNXBMFYSA-N 0 2 436.842 5.214 50 30 IKEALN CC[C@H](C)OP(=O)(O[C@@H](C)CC)[C@@H](c1cccc(Br)c1)C(C#N)C#N ZINC000004016319 569458176 /nfs/dbraw/zinc/45/81/76/569458176.db2.gz NKOFMRPMDSNOGU-DEYYWGMASA-N 0 2 427.279 5.977 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009014522 569496707 /nfs/dbraw/zinc/49/67/07/569496707.db2.gz PRLQUNVZZGGPIB-LXGWOEDASA-N 0 2 440.455 5.086 50 30 IKEALN CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000009042016 569497661 /nfs/dbraw/zinc/49/76/61/569497661.db2.gz WLCREAIJQGSTHR-UHFFFAOYSA-N 0 2 446.576 5.698 50 30 IKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000009243114 569514757 /nfs/dbraw/zinc/51/47/57/569514757.db2.gz NXOUPXDCLRTMHD-FLQJWANXSA-N 0 2 443.474 5.407 50 30 IKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000009370832 569526773 /nfs/dbraw/zinc/52/67/73/569526773.db2.gz JJOJGHBTMVKRMC-BFEXVFPXSA-N 0 2 429.903 5.831 50 30 IKEALN Cc1csc(C(C#N)C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)n1 ZINC000009595462 569550658 /nfs/dbraw/zinc/55/06/58/569550658.db2.gz HPFKLZPGAIXPGU-LBPRGKRZSA-N 0 2 439.012 5.050 50 30 IKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)n1 ZINC000009595462 569550659 /nfs/dbraw/zinc/55/06/59/569550659.db2.gz HPFKLZPGAIXPGU-LBPRGKRZSA-N 0 2 439.012 5.050 50 30 IKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 ZINC000009850542 569571385 /nfs/dbraw/zinc/57/13/85/569571385.db2.gz XJSYGBNEDOIGCF-XOFWUJAUSA-N 0 2 447.535 5.029 50 30 IKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 ZINC000009850542 569571386 /nfs/dbraw/zinc/57/13/86/569571386.db2.gz XJSYGBNEDOIGCF-XOFWUJAUSA-N 0 2 447.535 5.029 50 30 IKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000002317441 520031340 /nfs/dbraw/zinc/03/13/40/520031340.db2.gz YJLAKZVECHTKAH-UHFFFAOYSA-N 0 2 446.551 5.586 50 30 IKEALN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1 ZINC000012995511 524067193 /nfs/dbraw/zinc/06/71/93/524067193.db2.gz WGHRYNFGQFIOMY-NRFANRHFSA-N 0 2 431.561 5.213 50 30 IKEALN CCc1cccc(CC)c1/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc3ccccc32)S1 ZINC000012995511 524067194 /nfs/dbraw/zinc/06/71/94/524067194.db2.gz WGHRYNFGQFIOMY-NRFANRHFSA-N 0 2 431.561 5.213 50 30 IKEALN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)Nc2ccc3ccccc3c2)S1 ZINC000012995505 524067385 /nfs/dbraw/zinc/06/73/85/524067385.db2.gz DGCYXZULYTTZCP-NRFANRHFSA-N 0 2 431.561 5.213 50 30 IKEALN CCc1cccc(CC)c1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc3ccccc3c2)S1 ZINC000012995505 524067387 /nfs/dbraw/zinc/06/73/87/524067387.db2.gz DGCYXZULYTTZCP-NRFANRHFSA-N 0 2 431.561 5.213 50 30 IKEALN C[C@H]1CCc2[nH]c3ccc(C(=O)[C@@H](C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133649 524432898 /nfs/dbraw/zinc/43/28/98/524432898.db2.gz XNCFSDXCKWWEHX-VBKZILBWSA-N 0 2 445.975 6.560 50 30 IKEALN C[C@@H]1CCc2[nH]c3ccc(C(=O)[C@H](C#N)c4nc(-c5ccc(Cl)cc5)cs4)cc3c2C1 ZINC000013133650 524718935 /nfs/dbraw/zinc/71/89/35/524718935.db2.gz XNCFSDXCKWWEHX-VLIAUNLRSA-N 0 2 445.975 6.560 50 30 IKEALN Cc1ccc([NH+]=C([O-])Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000013349256 524912545 /nfs/dbraw/zinc/91/25/45/524912545.db2.gz SNUPQVMRLMCUHB-UHFFFAOYSA-N 0 2 438.534 5.063 50 30 IKEALN Cc1csc(C(C#N)C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 ZINC000013074845 526426845 /nfs/dbraw/zinc/42/68/45/526426845.db2.gz WKGUQSOQNQRCML-GOSISDBHSA-N 0 2 431.542 5.742 50 30 IKEALN Cc1csc([C@H](C#N)C(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 ZINC000013074845 526426852 /nfs/dbraw/zinc/42/68/52/526426852.db2.gz WKGUQSOQNQRCML-GOSISDBHSA-N 0 2 431.542 5.742 50 30 IKEALN N#CC(C(=O)CSc1nc2cc(Cl)ccc2s1)c1nc(-c2ccccc2)cs1 ZINC000040024268 526489516 /nfs/dbraw/zinc/48/95/16/526489516.db2.gz UHWHJJDUYLICAF-AWEZNQCLSA-N 0 2 441.990 6.042 50 30 IKEALN N#C[C@@H](C(=O)CSc1nc2cc(Cl)ccc2s1)c1nc(-c2ccccc2)cs1 ZINC000040024268 526489523 /nfs/dbraw/zinc/48/95/23/526489523.db2.gz UHWHJJDUYLICAF-AWEZNQCLSA-N 0 2 441.990 6.042 50 30 IKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000013468773 527184601 /nfs/dbraw/zinc/18/46/01/527184601.db2.gz QYDAHWOPGSHDGR-HXUWFJFHSA-N 0 2 425.529 5.121 50 30 IKEALN O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(F)cc1 ZINC000013468773 527184612 /nfs/dbraw/zinc/18/46/12/527184612.db2.gz QYDAHWOPGSHDGR-HXUWFJFHSA-N 0 2 425.529 5.121 50 30 IKEALN O=[N+]([O-])c1ccc(N=NC2CCCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000012637066 527366685 /nfs/dbraw/zinc/36/66/85/527366685.db2.gz DOXSEAGNLBJADR-UHFFFAOYSA-N 0 2 436.921 5.171 50 30 IKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000000721238 555550159 /nfs/dbraw/zinc/55/01/59/555550159.db2.gz QMPAZLQZGXTCEK-PLDZGXPLSA-N 0 2 425.484 5.186 50 30 IKEALN CCc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000000996811 555598703 /nfs/dbraw/zinc/59/87/03/555598703.db2.gz AAMCXELSFXQLKU-BJUXRVGASA-N 0 2 436.364 5.146 50 30 IKEALN CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C ZINC000000996811 555598707 /nfs/dbraw/zinc/59/87/07/555598707.db2.gz AAMCXELSFXQLKU-BJUXRVGASA-N 0 2 436.364 5.146 50 30 IKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3nc(-c4cccc(Br)c4)oc3c2)c1O ZINC000003656903 555944582 /nfs/dbraw/zinc/94/45/82/555944582.db2.gz JPIRSKPLHLSVJU-SSDVNMTOSA-N 0 2 438.237 5.622 50 30 IKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000008385285 556161217 /nfs/dbraw/zinc/16/12/17/556161217.db2.gz BADZRKRDDRKKTO-YSGZUTGPSA-N 0 2 432.977 5.527 50 30 IKEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3C)S2)CC(C)(C)C1 ZINC000008385285 556161221 /nfs/dbraw/zinc/16/12/21/556161221.db2.gz BADZRKRDDRKKTO-YSGZUTGPSA-N 0 2 432.977 5.527 50 30 IKEALN CCCc1ccc(NC(=O)CC2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)cc1 ZINC000008648212 556196006 /nfs/dbraw/zinc/19/60/06/556196006.db2.gz GXUXJFARBYCDBN-HSZRJFAPSA-N 0 2 449.620 5.935 50 30 IKEALN CCCc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C4CCCCC4)cc3)NC2=O)cc1 ZINC000008648212 556196008 /nfs/dbraw/zinc/19/60/08/556196008.db2.gz GXUXJFARBYCDBN-HSZRJFAPSA-N 0 2 449.620 5.935 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008743751 556208083 /nfs/dbraw/zinc/20/80/83/556208083.db2.gz BYVTVBKHZVAONA-OMHSXHNCSA-N 0 2 429.903 5.831 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009019284 556241163 /nfs/dbraw/zinc/24/11/63/556241163.db2.gz JGSXFYJLSDWPHZ-BFFNPARHSA-N 0 2 440.455 5.086 50 30 IKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000015769110 556549821 /nfs/dbraw/zinc/54/98/21/556549821.db2.gz JTKVWSABDAHHAV-JOPVOSQUSA-N 0 2 440.455 5.086 50 30 IKEALN CC/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2sc1=O)=N\Nc1ccccc1 ZINC000016102015 556582973 /nfs/dbraw/zinc/58/29/73/556582973.db2.gz HJAICFUYAHCUIH-YXMXGMKXSA-N 0 2 428.557 6.367 50 30 IKEALN CCCc1cc2c3c(c(=O)oc2c(C(=O)/C=C/c2cc(OC)cc(OC)c2)c1O)CCCC3 ZINC000011866522 556666740 /nfs/dbraw/zinc/66/67/40/556666740.db2.gz BJMHFODKSBTTIZ-ZHACJKMWSA-N 0 2 448.515 5.243 50 30 IKEALN CC(=Nc1ccc(Cl)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]c1-c1ccccc1 ZINC000018101690 556683886 /nfs/dbraw/zinc/68/38/86/556683886.db2.gz RAEUCTGMDXTYNO-MFKUBSTISA-N 0 2 432.867 5.535 50 30 IKEALN CC[C@H](C)OP(=O)(O[C@@H](C)CC)[C@H](c1cccc(Br)c1)C(C#N)C#N ZINC000003114526 556686212 /nfs/dbraw/zinc/68/62/12/556686212.db2.gz NKOFMRPMDSNOGU-SUNYJGFJSA-N 0 2 427.279 5.977 50 30 IKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc(-c2nc3ccccc3s2)cc1 ZINC000003115497 556721498 /nfs/dbraw/zinc/72/14/98/556721498.db2.gz RQYFPRUDFYKMSD-BHGWPJFGSA-N 0 2 437.908 6.598 50 30 IKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1)C(C)(C)C ZINC000000724451 557153301 /nfs/dbraw/zinc/15/33/01/557153301.db2.gz SUBDDYXTUHBEIR-CYBMUJFWSA-N 0 2 448.898 5.537 50 30 IKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1)C(C)(C)C ZINC000000724451 557153303 /nfs/dbraw/zinc/15/33/03/557153303.db2.gz SUBDDYXTUHBEIR-CYBMUJFWSA-N 0 2 448.898 5.537 50 30 IKEALN COc1cc(-c2nc3ccccn3c2/N=C/c2cc(Cl)cc(Cl)c2O)ccc1O ZINC000100067151 557223141 /nfs/dbraw/zinc/22/31/41/557223141.db2.gz BMWHCJOXCXPZEN-BHGWPJFGSA-N 0 2 428.275 5.479 50 30 IKEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100553765 557264262 /nfs/dbraw/zinc/26/42/62/557264262.db2.gz XMOVENFEOFREAM-OAQYLSRUSA-N 0 2 445.935 5.458 50 30 IKEALN O=[N+]([O-])c1ccccc1-c1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)o1 ZINC000000824720 557270310 /nfs/dbraw/zinc/27/03/10/557270310.db2.gz KFJHZEUFFRSNDE-AFUMVMLFSA-N 0 2 425.400 6.119 50 30 IKEALN CC(=Nc1cc(C)ccc1O)C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000018324757 557382359 /nfs/dbraw/zinc/38/23/59/557382359.db2.gz TYIIXVJIBOOJAN-WGOQTCKBSA-N 0 2 440.528 6.009 50 30 IKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3O)nc2c1 ZINC000100488088 557409954 /nfs/dbraw/zinc/40/99/54/557409954.db2.gz PQDNFSRPUPGFFE-STBIYBPSSA-N 0 2 434.495 6.838 50 30 IKEALN CCCCCCCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000103717376 557440761 /nfs/dbraw/zinc/44/07/61/557440761.db2.gz CTWBLRNUTHKPTJ-RELWKKBWSA-N 0 2 434.536 5.401 50 30 IKEALN CC/N=C1\SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000103892030 557442294 /nfs/dbraw/zinc/44/22/94/557442294.db2.gz YOGWQOHIDGWWFP-YZNZPZSRSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C1CCCCCC1 ZINC000103892030 557442298 /nfs/dbraw/zinc/44/22/98/557442298.db2.gz YOGWQOHIDGWWFP-YZNZPZSRSA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1\SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000103892040 557442334 /nfs/dbraw/zinc/44/23/34/557442334.db2.gz HSUVZLRXKILBAM-DVCONVQISA-N 0 2 442.412 5.365 50 30 IKEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000103892040 557442336 /nfs/dbraw/zinc/44/23/36/557442336.db2.gz HSUVZLRXKILBAM-DVCONVQISA-N 0 2 442.412 5.365 50 30 IKEALN Cc1ccccc1-c1nc2cc(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3O)ccc2o1 ZINC000003211234 568742962 /nfs/dbraw/zinc/74/29/62/568742962.db2.gz LVMBLVFSRCRNOL-OPEKNORGSA-N 0 2 435.867 6.438 50 30 IKEALN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1O ZINC000001946574 568923603 /nfs/dbraw/zinc/92/36/03/568923603.db2.gz CHHOJVLVUQPUTH-AUEPDCJTSA-N 0 2 428.231 6.166 50 30 IKEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000252600957 569193743 /nfs/dbraw/zinc/19/37/43/569193743.db2.gz DWKRQECERAXCQG-HSZRJFAPSA-N 0 2 449.620 5.844 50 30 IKEALN Cc1ccc(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CC3CCCCC3)C2=O)c(C)c1 ZINC000252600957 569193744 /nfs/dbraw/zinc/19/37/44/569193744.db2.gz DWKRQECERAXCQG-HSZRJFAPSA-N 0 2 449.620 5.844 50 30 IKEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 ZINC000252617121 569197633 /nfs/dbraw/zinc/19/76/33/569197633.db2.gz KMSCPNCYRAMNTM-UHFFFAOYSA-N 0 2 438.237 5.622 50 30 IKEALN CCCCCCCCNC(=O)C[C@@H]1SC(=NN=C2CCCc3ccccc32)NC1=O ZINC000252631527 569204486 /nfs/dbraw/zinc/20/44/86/569204486.db2.gz VLVBZRYNNIFOTE-FQEVSTJZSA-N 0 2 428.602 5.022 50 30 IKEALN CCCCCCCCNC(=O)CC1SC(=NN=C2CCCc3ccccc32)NC1=O ZINC000252631527 569204487 /nfs/dbraw/zinc/20/44/87/569204487.db2.gz VLVBZRYNNIFOTE-FQEVSTJZSA-N 0 2 428.602 5.022 50 30 IKEALN CCCCCCCCNC(=O)C[C@H]1SC(=NN=C2CCCc3ccccc32)NC1=O ZINC000252631531 569204503 /nfs/dbraw/zinc/20/45/03/569204503.db2.gz VLVBZRYNNIFOTE-HXUWFJFHSA-N 0 2 428.602 5.022 50 30 IKEALN CCCCCCCCNC(=O)CC1SC(=NN=C2CCCc3ccccc32)NC1=O ZINC000252631531 569204504 /nfs/dbraw/zinc/20/45/04/569204504.db2.gz VLVBZRYNNIFOTE-HXUWFJFHSA-N 0 2 428.602 5.022 50 30 IKEALN O=C(OCc1ccccc1)[C@@H]([C@@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274812 569217918 /nfs/dbraw/zinc/21/79/18/569217918.db2.gz PNLJTDSOHFTNAV-RPWUZVMVSA-N 0 2 446.528 5.531 50 30 IKEALN O=C(OCc1ccccc1)C([C@@H](SCc1ccccc1)c1c[nH]c2ccccc21)[N+](=O)[O-] ZINC000002274812 569217920 /nfs/dbraw/zinc/21/79/20/569217920.db2.gz PNLJTDSOHFTNAV-RPWUZVMVSA-N 0 2 446.528 5.531 50 30 IKEALN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1OC ZINC000253413298 569265969 /nfs/dbraw/zinc/26/59/69/569265969.db2.gz UKNJDJJFBFCGIA-FQEVSTJZSA-N 0 2 444.483 5.028 50 30 biogenic IKEALN C=C(C)COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1OC ZINC000253413299 569266047 /nfs/dbraw/zinc/26/60/47/569266047.db2.gz UKNJDJJFBFCGIA-HXUWFJFHSA-N 0 2 444.483 5.028 50 30 biogenic IKEALN CCCCCCCCCn1c(O)c(C(=O)Nc2cccc(C)c2C)c(=O)c2ccccc21 ZINC000002291039 569267883 /nfs/dbraw/zinc/26/78/83/569267883.db2.gz NNWVHLCMCRBGMT-UHFFFAOYSA-N 0 2 434.580 6.327 50 30 IKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000002291039 569267884 /nfs/dbraw/zinc/26/78/84/569267884.db2.gz NNWVHLCMCRBGMT-UHFFFAOYSA-N 0 2 434.580 6.327 50 30 IKEALN Cc1cc(Cl)ccc1/N=C1/SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008815836 569476769 /nfs/dbraw/zinc/47/67/69/569476769.db2.gz MJMNLWXFIAYZNY-OVJLLXBISA-N 0 2 436.364 5.200 50 30 IKEALN Cc1cc(Cl)ccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C ZINC000008815836 569476770 /nfs/dbraw/zinc/47/67/70/569476770.db2.gz MJMNLWXFIAYZNY-OVJLLXBISA-N 0 2 436.364 5.200 50 30 IKEALN CN1CCc2c(sc(/N=C/c3cc(Cl)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000008921738 569486844 /nfs/dbraw/zinc/48/68/44/569486844.db2.gz XYNMDSZMAULTIW-NUGSKGIGSA-N 0 2 441.380 5.454 50 30 IKEALN Cc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009015443 569496727 /nfs/dbraw/zinc/49/67/27/569496727.db2.gz GGQVKOBJGQNUHL-ZHSJKAEUSA-N 0 2 440.455 5.086 50 30 IKEALN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009272349 569517897 /nfs/dbraw/zinc/51/78/97/569517897.db2.gz BFBQHFCODFMFJQ-FQEVSTJZSA-N 0 2 442.298 5.673 50 30 IKEALN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000009659299 569556623 /nfs/dbraw/zinc/55/66/23/569556623.db2.gz HGXDURJPDXWHMU-MFKUBSTISA-N 0 2 448.548 5.458 50 30 IKEALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccc(C(=O)OCC)cc1 ZINC000009659299 569556624 /nfs/dbraw/zinc/55/66/24/569556624.db2.gz HGXDURJPDXWHMU-MFKUBSTISA-N 0 2 448.548 5.458 50 30 IKEALN