smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCN(c2ccccc2)CC1 ZINC000000934560 132234665 /nfs/dbraw/zinc/23/46/65/132234665.db2.gz QTOCVPKQQQOJKD-UHFFFAOYSA-N 0 0 439.313 4.214 50 30 IIEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002362595 132252872 /nfs/dbraw/zinc/25/28/72/132252872.db2.gz BFJUCSMIRXOCEV-IBGZPJMESA-N 0 0 426.929 4.312 50 30 IIEARN CC(C)c1nc(N2CCN(C(=S)NC3CCCCC3)CC2)c(C#N)c2c1CCCC2 ZINC000013756281 132354422 /nfs/dbraw/zinc/35/44/22/132354422.db2.gz QXNZUCBGDLTPKS-UHFFFAOYSA-N 0 0 425.646 4.285 50 30 IIEARN C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1Cl ZINC000033563717 518321854 /nfs/dbraw/zinc/32/18/54/518321854.db2.gz RCDCGKBGLSCYBF-XMHGGMMESA-N 0 0 426.925 4.355 50 30 IIEARN C#CCn1cc(/C=C2\C(=O)N(CC)C(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009260295 518344766 /nfs/dbraw/zinc/34/47/66/518344766.db2.gz NOGURGNKHUEXCX-XSFVSMFZSA-N 0 0 447.947 4.492 50 30 IIEARN c1ccc(Nc2nc(N=NCc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1 ZINC000008397511 518377225 /nfs/dbraw/zinc/37/72/25/518377225.db2.gz VHAXVVYXUOOXJG-KOEQRZSOSA-N 0 0 425.496 4.051 50 30 IIEARN C=C(C)CSc1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)s1 ZINC000012983185 518627530 /nfs/dbraw/zinc/62/75/30/518627530.db2.gz HFWKVLLJAKDXDI-OAHLLOKOSA-N 0 0 449.623 4.433 50 30 IIEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(COC)o2)n1C ZINC000014958560 518652134 /nfs/dbraw/zinc/65/21/34/518652134.db2.gz BSZAFVDCJAMEDZ-KRWDZBQOSA-N 0 0 446.960 4.113 50 30 IIEARN C=CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)[C@H]1CCc2ccccc21 ZINC000040089733 518734441 /nfs/dbraw/zinc/73/44/41/518734441.db2.gz WYJMOSMIXVFWPM-NRFANRHFSA-N 0 0 444.622 4.167 50 30 IIEARN C=CCN(C(=O)c1ccc2c(c1)C(=O)N(CC=C)C2=O)c1nc(-c2ccccc2)cs1 ZINC000012758865 518738838 /nfs/dbraw/zinc/73/88/38/518738838.db2.gz UXCOSJWFWKELKP-UHFFFAOYSA-N 0 0 429.501 4.425 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)COCc1ccccc1 ZINC000035765467 518745499 /nfs/dbraw/zinc/74/54/99/518745499.db2.gz XZQAHTUQNWTZQU-UHFFFAOYSA-N 0 0 446.547 4.348 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)C(C)C ZINC000036120243 518752599 /nfs/dbraw/zinc/75/25/99/518752599.db2.gz RPOBTISAMYIEMJ-OAQYLSRUSA-N 0 0 426.582 4.232 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)NCC ZINC000036122611 518752813 /nfs/dbraw/zinc/75/28/13/518752813.db2.gz PCHIPOFMIVFEIQ-HXUWFJFHSA-N 0 0 441.597 4.087 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cccnc2)n1-c1cccc(Cl)c1 ZINC000035848152 518764339 /nfs/dbraw/zinc/76/43/39/518764339.db2.gz PWYNVZBUMRIAQN-UHFFFAOYSA-N 0 0 425.945 4.275 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=O)C1CC1 ZINC000036042779 518793853 /nfs/dbraw/zinc/79/38/53/518793853.db2.gz OHWQREVAMUXNBA-UHFFFAOYSA-N 0 0 435.977 4.016 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@@H](C)Oc1ccc(OC)cc1 ZINC000012654649 518798015 /nfs/dbraw/zinc/79/80/15/518798015.db2.gz HYFDQNGTZYDCJZ-OAHLLOKOSA-N 0 0 427.888 4.381 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccncc2)c1 ZINC000013113083 518817128 /nfs/dbraw/zinc/81/71/28/518817128.db2.gz MXEDHHNHTKMDJX-UHFFFAOYSA-N 0 0 427.913 4.369 50 30 IIEARN C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000001127910 518837378 /nfs/dbraw/zinc/83/73/78/518837378.db2.gz RMDCFYSRXQTSJC-LJQANCHMSA-N 0 0 427.888 4.091 50 30 IIEARN C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)CCCC)c2ccccc2S1(=O)=O ZINC000021173486 518852961 /nfs/dbraw/zinc/85/29/61/518852961.db2.gz CKNUTYLZMZPMHQ-UHFFFAOYSA-N 0 0 425.506 4.162 50 30 IIEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834596 518855459 /nfs/dbraw/zinc/85/54/59/518855459.db2.gz PIMNEUGFRFBHJO-FQEVSTJZSA-N 0 0 445.416 4.393 50 30 IIEARN C=CCNC(=O)N1CCS[C@]12c1cc(Cl)ccc1N(Cc1cccc(C)c1)C2=O ZINC000036162691 518904832 /nfs/dbraw/zinc/90/48/32/518904832.db2.gz KMZRYSYYOAAJHN-QFIPXVFZSA-N 0 0 427.957 4.292 50 30 IIEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C1CC1)CC2 ZINC000037604481 518926805 /nfs/dbraw/zinc/92/68/05/518926805.db2.gz MSXJMHKAEHEVLA-BJKOFHAPSA-N 0 0 436.527 4.169 50 30 IIEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)C1 ZINC000033310247 518929564 /nfs/dbraw/zinc/92/95/64/518929564.db2.gz SBMWTYJMKDULGG-IBGZPJMESA-N 0 0 449.555 4.494 50 30 IIEARN C=CCNC(=O)c1c2c(sc1NC(=O)c1cc(-c3ccc(OC)cc3)on1)CCCC2 ZINC000027989769 518932911 /nfs/dbraw/zinc/93/29/11/518932911.db2.gz LYVRMSLTANOUGX-UHFFFAOYSA-N 0 0 437.521 4.459 50 30 IIEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000065059860 518942770 /nfs/dbraw/zinc/94/27/70/518942770.db2.gz SCWJYHAXVYXWMW-UHFFFAOYSA-N 0 0 437.521 4.207 50 30 IIEARN C=CCNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1c(C)cccc1C ZINC000004545200 518948320 /nfs/dbraw/zinc/94/83/20/518948320.db2.gz OWTUEFOLCHRXFP-PCLIKHOPSA-N 0 0 427.570 4.144 50 30 IIEARN C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC ZINC000036208303 518987984 /nfs/dbraw/zinc/98/79/84/518987984.db2.gz ADXGUACOANDCFF-NRFANRHFSA-N 0 0 439.556 4.347 50 30 IIEARN CC(C)(C)c1ccc(CCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1 ZINC000012849720 519025434 /nfs/dbraw/zinc/02/54/34/519025434.db2.gz POYCIVGZAPWDSO-UHFFFAOYSA-N 0 0 429.568 4.305 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1cccc(C)c1)n2C ZINC000046017103 519072522 /nfs/dbraw/zinc/07/25/22/519072522.db2.gz PDPBMVAEUAFIEA-IBGZPJMESA-N 0 0 447.560 4.420 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1C)n2C ZINC000046017011 519074462 /nfs/dbraw/zinc/07/44/62/519074462.db2.gz ZRKHEYCRQGVEFQ-LJQANCHMSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012776332 519077496 /nfs/dbraw/zinc/07/74/96/519077496.db2.gz JRVLOHQDZZOLJB-UHFFFAOYSA-N 0 0 430.595 4.321 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000046017753 519079818 /nfs/dbraw/zinc/07/98/18/519079818.db2.gz MLKYWQWRNRIVRI-LJQANCHMSA-N 0 0 433.533 4.112 50 30 IIEARN C=CCn1c(CN(CC)C(=O)c2ccc(C)cc2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031193 519179502 /nfs/dbraw/zinc/17/95/02/519179502.db2.gz NKRZTRMHMGPTPP-UHFFFAOYSA-N 0 0 437.565 4.014 50 30 IIEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](CC)C(=O)Nc1cc(C)on1 ZINC000012889959 519186763 /nfs/dbraw/zinc/18/67/63/519186763.db2.gz IVACBAPXSTTXCR-KRWDZBQOSA-N 0 0 427.530 4.157 50 30 IIEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2)nc2sc(C)c(C)c2c1=O ZINC000022675585 519199532 /nfs/dbraw/zinc/19/95/32/519199532.db2.gz DCELQXCKQBTRBA-UHFFFAOYSA-N 0 0 427.595 4.320 50 30 IIEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1F ZINC000004816194 519206536 /nfs/dbraw/zinc/20/65/36/519206536.db2.gz GYLXMJPPGTZTBI-UHFFFAOYSA-N 0 0 426.561 4.447 50 30 IIEARN C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000013138120 519207884 /nfs/dbraw/zinc/20/78/84/519207884.db2.gz FYAAUHRVIGGBDE-CQSZACIVSA-N 0 0 427.595 4.273 50 30 IIEARN C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000013141875 519208220 /nfs/dbraw/zinc/20/82/20/519208220.db2.gz BEBSZTDUBOPKEO-OAHLLOKOSA-N 0 0 439.606 4.177 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008936138 519252289 /nfs/dbraw/zinc/25/22/89/519252289.db2.gz VMEHVKKOWZXUGR-LIRRHRJNSA-N 0 0 440.500 4.235 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(C)c2C)c1C ZINC000021807235 519271051 /nfs/dbraw/zinc/27/10/51/519271051.db2.gz LQQFLFYMAKJAKX-UHFFFAOYSA-N 0 0 441.535 4.241 50 30 IIEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2cccc(Br)c2)c1=O ZINC000008834538 519284988 /nfs/dbraw/zinc/28/49/88/519284988.db2.gz OPADFDHNNFTZKN-UHFFFAOYSA-N 0 0 432.281 4.232 50 30 IIEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019643491 519759643 /nfs/dbraw/zinc/75/96/43/519759643.db2.gz MLKQXWTZOSCKRE-VWLOTQADSA-N 0 0 445.515 4.366 50 30 IIEARN CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 ZINC000057661308 519840451 /nfs/dbraw/zinc/84/04/51/519840451.db2.gz PPWFCZKCEWVWDB-SANMLTNESA-N 0 0 442.519 4.328 50 30 IIEARN CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NC2CCCCC2)C1 ZINC000100156988 520253699 /nfs/dbraw/zinc/25/36/99/520253699.db2.gz WYFCCWCXLGKIJF-UHFFFAOYSA-N 0 0 436.552 4.197 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1nc2ccccc2[nH]1 ZINC000012347003 520259598 /nfs/dbraw/zinc/25/95/98/520259598.db2.gz WLLXHIXVIBYYRK-FQEVSTJZSA-N 0 0 425.492 4.243 50 30 IIEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1 ZINC000013470788 520439316 /nfs/dbraw/zinc/43/93/16/520439316.db2.gz FYOKPNBHIDBMEO-QFIPXVFZSA-N 0 0 429.476 4.044 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(O)cc(O)c2)C1=O ZINC000036301381 520534912 /nfs/dbraw/zinc/53/49/12/520534912.db2.gz NVTDBGAZFLQOTC-WOJGMQOQSA-N 0 0 427.478 4.040 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc(F)c2)SC(=Cc2cccc(OCC)c2O)C1=O ZINC000036258445 520536882 /nfs/dbraw/zinc/53/68/82/520536882.db2.gz AQUHVAYAQKDSJH-GZTJUZNOSA-N 0 0 429.469 4.474 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2c(O)cc(OC)cc2OC)C1=O ZINC000036257995 520538619 /nfs/dbraw/zinc/53/86/19/520538619.db2.gz XDIGDGROYDIXSG-WOJGMQOQSA-N 0 0 445.468 4.092 50 30 IIEARN CCOc1cc(C(=O)C=C2NCCc3cc4c(cc32)OCCCO4)ccc1OC(F)F ZINC000008972302 520652928 /nfs/dbraw/zinc/65/29/28/520652928.db2.gz HYMQLZAUEHSNKH-LGMDPLHJSA-N 0 0 431.435 4.218 50 30 IIEARN CCOc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600467 520777293 /nfs/dbraw/zinc/77/72/93/520777293.db2.gz HVTIVEVFQSGPIZ-IVZQSRNASA-N 0 0 436.899 4.452 50 30 IIEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 ZINC000013137624 520788980 /nfs/dbraw/zinc/78/89/80/520788980.db2.gz CJWMSWJOQHAMGZ-JXMROGBWSA-N 0 0 428.373 4.437 50 30 IIEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)O[C@@H](C)C2 ZINC000033466887 520789744 /nfs/dbraw/zinc/78/97/44/520789744.db2.gz XSANQYBCMTXTPG-NLZINVLXSA-N 0 0 441.549 4.089 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000009510888 520812631 /nfs/dbraw/zinc/81/26/31/520812631.db2.gz WANTZTOHZFXRTD-UPCLLVRISA-N 0 0 426.476 4.070 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019880572 520825740 /nfs/dbraw/zinc/82/57/40/520825740.db2.gz BITQSYFYGDGYJR-VLIAUNLRSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN CCOc1ccc(C=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[nH]2)cc1 ZINC000020608312 520853457 /nfs/dbraw/zinc/85/34/57/520853457.db2.gz YXYANOXDVKIAOJ-WYMPLXKRSA-N 0 0 439.585 4.383 50 30 IIEARN CCOC(=O)[C@@H]1CCCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)C1 ZINC000012529068 521102733 /nfs/dbraw/zinc/10/27/33/521102733.db2.gz ZOVDMDUGIZMNSK-JQBIEYAESA-N 0 0 448.972 4.059 50 30 IIEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC ZINC000012948475 521241058 /nfs/dbraw/zinc/24/10/58/521241058.db2.gz ZYOQTQKSTDREAO-HSZRJFAPSA-N 0 0 446.507 4.383 50 30 IIEARN CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000012196605 521354263 /nfs/dbraw/zinc/35/42/63/521354263.db2.gz QOCGFCGRLNKGBX-SQFSSCTGSA-N 0 0 449.547 4.291 50 30 IIEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 ZINC000020573469 522069895 /nfs/dbraw/zinc/06/98/95/522069895.db2.gz IIIJOUVCTJMMOQ-WIYYLYMNSA-N 0 0 433.533 4.024 50 30 IIEARN COC(=O)c1ccc2[nH]c(CNC(=O)c3ccc(Br)cc3OC(C)C)nc2c1 ZINC000328591853 522187997 /nfs/dbraw/zinc/18/79/97/522187997.db2.gz WAXLEJNEQUHTEQ-UHFFFAOYSA-N 0 0 446.301 4.404 50 30 IIEARN CO/N=C/c1ccc(C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1 ZINC000242273472 522737231 /nfs/dbraw/zinc/73/72/31/522737231.db2.gz YCYZTXINIDPDHP-NRFANRHFSA-N 0 0 425.529 4.443 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCC(C)CC2)C1=O ZINC000020611507 522817844 /nfs/dbraw/zinc/81/78/44/522817844.db2.gz CUEJDLGYXZXMPX-FMCGGJTJSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027532619 522915554 /nfs/dbraw/zinc/91/55/54/522915554.db2.gz TWFGYVZOFNAOTJ-JOCHJYFZSA-N 0 0 433.508 4.039 50 30 IIEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)ccc1O ZINC000064874148 522922396 /nfs/dbraw/zinc/92/23/96/522922396.db2.gz JUQIPMGJLLJCOH-HSZRJFAPSA-N 0 0 444.491 4.180 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc(OC)c1OC ZINC000013568512 522922484 /nfs/dbraw/zinc/92/24/84/522922484.db2.gz ZDULOYGFWZBWRG-YOEHRIQHSA-N 0 0 441.911 4.370 50 30 IIEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(Cl)c2)cc(OC)c1OC ZINC000013568513 522957455 /nfs/dbraw/zinc/95/74/55/522957455.db2.gz ZDULOYGFWZBWRG-PBHICJAKSA-N 0 0 441.911 4.370 50 30 IIEARN COc1ccc(C(C)N=Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1CC#N ZINC000012339794 523361633 /nfs/dbraw/zinc/36/16/33/523361633.db2.gz HOVCCYIBDOKUQA-AUEPDCJTSA-N 0 0 437.334 4.433 50 30 IIEARN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000051330982 523671224 /nfs/dbraw/zinc/67/12/24/523671224.db2.gz LKKMZWZNFWFICJ-KRWDZBQOSA-N 0 0 435.471 4.016 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000012561712 523699005 /nfs/dbraw/zinc/69/90/05/523699005.db2.gz QKEPWNDAYIATEO-UCXBAENPSA-N 0 0 425.407 4.435 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013423922 523707664 /nfs/dbraw/zinc/70/76/64/523707664.db2.gz GCJOPHAXHGHMAZ-LIDWSNAKSA-N 0 0 425.407 4.435 50 30 IIEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)cc1OC ZINC000009216011 523773711 /nfs/dbraw/zinc/77/37/11/523773711.db2.gz JDCAJURBSVNGIG-JJFYIABZSA-N 0 0 447.399 4.447 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1cc(C)cc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973792 523817032 /nfs/dbraw/zinc/81/70/32/523817032.db2.gz BKHWCRGVTMGKLC-UHFFFAOYSA-N 0 0 447.583 4.411 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000002928365 523968764 /nfs/dbraw/zinc/96/87/64/523968764.db2.gz UFWZNGZHLGPJHI-NBGIEHNGSA-N 0 0 447.531 4.246 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000001461127 524007997 /nfs/dbraw/zinc/00/79/97/524007997.db2.gz ZRTJEUJHCCMWOX-GEDLKBKPSA-N 0 0 445.943 4.295 50 30 IIEARN COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cccnc2)C4=O)cc1OC ZINC000020649258 524040652 /nfs/dbraw/zinc/04/06/52/524040652.db2.gz GKAFQFMARDAAIO-RMORIDSASA-N 0 0 430.460 4.067 50 30 IIEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2C)cc1 ZINC000009483215 524051408 /nfs/dbraw/zinc/05/14/08/524051408.db2.gz WJBZKVBZWOPEMK-QGZVFWFLSA-N 0 0 433.552 4.275 50 30 IIEARN COc1cccc([C@H]2CC(=O)NC(NC(=O)c3ccc(Oc4ccccc4)cc3)=N2)c1OC ZINC000020530881 524172640 /nfs/dbraw/zinc/17/26/40/524172640.db2.gz KGAIARQAHIOOIC-HXUWFJFHSA-N 0 0 445.475 4.418 50 30 IIEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c1OC ZINC000013568501 524172941 /nfs/dbraw/zinc/17/29/41/524172941.db2.gz ZNAGAUVKGKDHCC-YLJYHZDGSA-N 0 0 435.520 4.495 50 30 IIEARN Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)c1C ZINC000013572591 524766855 /nfs/dbraw/zinc/76/68/55/524766855.db2.gz FZERYFPKWPLMHG-QFIPXVFZSA-N 0 0 442.475 4.445 50 30 IIEARN Cc1cccc(OCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)c1 ZINC000012673942 524769955 /nfs/dbraw/zinc/76/99/55/524769955.db2.gz ANMQFDVBWPIFIC-UHFFFAOYSA-N 0 0 440.550 4.500 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c1 ZINC000009422459 524801388 /nfs/dbraw/zinc/80/13/88/524801388.db2.gz RDDIZSQMXUUDRH-KSEXSDGBSA-N 0 0 430.460 4.067 50 30 IIEARN COc1ccc(OC)c([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409850 524899729 /nfs/dbraw/zinc/89/97/29/524899729.db2.gz IDYKAKIUZQXTDA-ZSEKCTLFSA-N 0 0 436.443 4.205 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009362751 525218935 /nfs/dbraw/zinc/21/89/35/525218935.db2.gz DWVNYABWVQBECP-AZUAARDMSA-N 0 0 427.884 4.106 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1OC ZINC000064874214 525225914 /nfs/dbraw/zinc/22/59/14/525225914.db2.gz PONUUIQBXAWYTF-HSZRJFAPSA-N 0 0 444.491 4.175 50 30 IIEARN COc1ccc([C@@H]2[C@H](C(=O)Nc3nnc(CC(C)C)[nH]3)c3ccccc3C(=O)N2C)cc1 ZINC000095475746 525273315 /nfs/dbraw/zinc/27/33/15/525273315.db2.gz XQJQLCZXTAINID-NHCUHLMSSA-N 0 0 433.512 4.211 50 30 IIEARN COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 ZINC000248245359 525274386 /nfs/dbraw/zinc/27/43/86/525274386.db2.gz LSGZBRFLYHCHTI-SDHSZQHLSA-N 0 0 447.498 4.224 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5cccs5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013571971 525278781 /nfs/dbraw/zinc/27/87/81/525278781.db2.gz NKQWEAZEJRVZIP-IBGZPJMESA-N 0 0 448.504 4.257 50 30 IIEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000012348497 525280268 /nfs/dbraw/zinc/28/02/68/525280268.db2.gz ZFJLXRAFDOELCU-IBGZPJMESA-N 0 0 447.491 4.168 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000018246558 525385404 /nfs/dbraw/zinc/38/54/04/525385404.db2.gz LMFSXHNZISUQHJ-QHCPKHFHSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000018196987 525400211 /nfs/dbraw/zinc/40/02/11/525400211.db2.gz ALVPKSOFHAUAEJ-QRQCRPRQSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000013573081 525440682 /nfs/dbraw/zinc/44/06/82/525440682.db2.gz YNWKQTCSFLSTON-JOCHJYFZSA-N 0 0 426.476 4.111 50 30 IIEARN COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c1OC ZINC000054333102 525767499 /nfs/dbraw/zinc/76/74/99/525767499.db2.gz YTLLZUUMGPXWBR-UUYOSTAYSA-N 0 0 444.487 4.376 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c1OC ZINC000009423922 525768142 /nfs/dbraw/zinc/76/81/42/525768142.db2.gz IRCPIVIRMDCZRG-UUYOSTAYSA-N 0 0 430.460 4.067 50 30 IIEARN C[C@H](Oc1ccc(F)c(F)c1)C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000328591458 525935176 /nfs/dbraw/zinc/93/51/76/525935176.db2.gz CCPGNIISTTVROA-QWHCGFSZSA-N 0 0 427.448 4.207 50 30 IIEARN Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc(C)c(F)c1 ZINC000012645428 526211273 /nfs/dbraw/zinc/21/12/73/526211273.db2.gz YWPXTWQQHHYBNJ-UHFFFAOYSA-N 0 0 447.466 4.434 50 30 IIEARN N#CC1(C#N)[C@@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016034128 526430319 /nfs/dbraw/zinc/43/03/19/526430319.db2.gz KNIHQJGNRLERTR-RBZQAINGSA-N 0 0 447.454 4.274 50 30 IIEARN N#CC1(NC(=O)CSc2nc(=O)c3c(-c4cccs4)csc3[nH]2)CCCCC1 ZINC000009884637 526437246 /nfs/dbraw/zinc/43/72/46/526437246.db2.gz OGZHIGQGIJPIBL-UHFFFAOYSA-N 0 0 430.580 4.148 50 30 IIEARN N#CCCN(CCC#N)C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000009249153 526455264 /nfs/dbraw/zinc/45/52/64/526455264.db2.gz BICGSUJESDVUQM-UHFFFAOYSA-N 0 0 437.956 4.486 50 30 IIEARN N#CC[C@@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000020404952 526479886 /nfs/dbraw/zinc/47/98/86/526479886.db2.gz BHFBZJPNDBQWRW-ZDUSSCGKSA-N 0 0 428.754 4.213 50 30 IIEARN N#Cc1ccc(CN2CCCN(C(=O)CCC(=O)c3ccc4ccccc4c3)CC2)cc1 ZINC000012918032 526611992 /nfs/dbraw/zinc/61/19/92/526611992.db2.gz VMPYGDCVUWZJSZ-UHFFFAOYSA-N 0 0 425.532 4.409 50 30 IIEARN N#Cc1ccc(CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 ZINC000012624867 526632674 /nfs/dbraw/zinc/63/26/74/526632674.db2.gz MHBPLTZMJWOCNB-UHFFFAOYSA-N 0 0 427.533 4.424 50 30 IIEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000022109184 526663620 /nfs/dbraw/zinc/66/36/20/526663620.db2.gz KBJQYJXENRXHHP-JXMROGBWSA-N 0 0 428.576 4.205 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1 ZINC000012621133 526750277 /nfs/dbraw/zinc/75/02/77/526750277.db2.gz XDAMSTXHIDYCCQ-UHFFFAOYSA-N 0 0 428.513 4.451 50 30 IIEARN N=C(NOC(=O)Nc1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2cccs2)c1 ZINC000013466049 526809055 /nfs/dbraw/zinc/80/90/55/526809055.db2.gz WTKGAYSAPZZZHF-UHFFFAOYSA-N 0 0 449.941 4.244 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1cccnc1 ZINC000021355777 526827829 /nfs/dbraw/zinc/82/78/29/526827829.db2.gz CRAGHHQQHOZFMA-VWLOTQADSA-N 0 0 444.560 4.440 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000096101684 526832061 /nfs/dbraw/zinc/83/20/61/526832061.db2.gz LISYSJBSPIAULE-GOSISDBHSA-N 0 0 427.913 4.267 50 30 IIEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NC2CCCCCC2)c1 ZINC000015617548 527137607 /nfs/dbraw/zinc/13/76/07/527137607.db2.gz CFTBLOYMWIZDOA-UHFFFAOYSA-N 0 0 446.576 4.466 50 30 IIEARN NS(=O)(=O)c1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1 ZINC000013060879 527306346 /nfs/dbraw/zinc/30/63/46/527306346.db2.gz VRQZFMBXWYRKFE-JLHYYAGUSA-N 0 0 435.530 4.144 50 30 IIEARN COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1 ZINC000000657913 555525788 /nfs/dbraw/zinc/52/57/88/555525788.db2.gz RCRPVXFRTIGNPY-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1 ZINC000000702723 555543567 /nfs/dbraw/zinc/54/35/67/555543567.db2.gz QJVMWKNIKZMCEU-QAPCUYQASA-N 0 0 446.297 4.108 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000000709207 555546058 /nfs/dbraw/zinc/54/60/58/555546058.db2.gz XCPFCVBMMNUYEC-JOCHJYFZSA-N 0 0 431.444 4.192 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(C)s1 ZINC000000792591 555557328 /nfs/dbraw/zinc/55/73/28/555557328.db2.gz HKLDODQGCIUDNU-OAHLLOKOSA-N 0 0 440.359 4.309 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(OC)cc1 ZINC000000996844 555599020 /nfs/dbraw/zinc/59/90/20/555599020.db2.gz CNSMNVKZSMPCEJ-ZPKJPUMHSA-N 0 0 437.521 4.044 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccncc2)cc1 ZINC000001082021 555626193 /nfs/dbraw/zinc/62/61/93/555626193.db2.gz OMWPVKOYPSYAFK-DVECYGJZSA-N 0 0 432.520 4.403 50 30 IIEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000001125355 555640502 /nfs/dbraw/zinc/64/05/02/555640502.db2.gz XSUVTWJBSGUNIT-SIBVEZHUSA-N 0 0 436.515 4.477 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000001213390 555683095 /nfs/dbraw/zinc/68/30/95/555683095.db2.gz ZOQUBAXSSNEJLD-JOCHJYFZSA-N 0 0 425.525 4.491 50 30 IIEARN COc1ccc(Cc2nc3ccccc3c(=O)n2/N=C/c2c[nH]c3ccccc23)cc1OC ZINC000001221305 555686034 /nfs/dbraw/zinc/68/60/34/555686034.db2.gz IWCNZKHTLHQYKX-LQKURTRISA-N 0 0 438.487 4.368 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 ZINC000009793437 555693110 /nfs/dbraw/zinc/69/31/10/555693110.db2.gz IVHINPWCMDVGEF-NRFANRHFSA-N 0 0 448.548 4.196 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002757393 555811557 /nfs/dbraw/zinc/81/15/57/555811557.db2.gz PRDMVRFMMQZSIN-OAQYLSRUSA-N 0 0 443.565 4.316 50 30 IIEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002775235 555817544 /nfs/dbraw/zinc/81/75/44/555817544.db2.gz ACAIXZHGKFATEX-NRFANRHFSA-N 0 0 442.512 4.167 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000002784194 555820101 /nfs/dbraw/zinc/82/01/01/555820101.db2.gz BBCMNOWTDKLDSA-XMMPIXPASA-N 0 0 433.504 4.285 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002843808 555836689 /nfs/dbraw/zinc/83/66/89/555836689.db2.gz DQGGKRJCWSUKHC-QMHKHESXSA-N 0 0 437.492 4.222 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cc(OC)ccc3OC)C2)[C@@H]1c1cccs1 ZINC000002881367 555855555 /nfs/dbraw/zinc/85/55/55/555855555.db2.gz OWLKKKYBAZYQBE-QKFKETGDSA-N 0 0 439.533 4.300 50 30 IIEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)n1 ZINC000004075304 555958350 /nfs/dbraw/zinc/95/83/50/555958350.db2.gz ZIXLCROFGGIYDT-HSZRJFAPSA-N 0 0 445.519 4.361 50 30 IIEARN COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2OC)cc1 ZINC000004282846 555982833 /nfs/dbraw/zinc/98/28/33/555982833.db2.gz JCQKUVFTKXKTCC-BUVRLJJBSA-N 0 0 441.553 4.054 50 30 IIEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SCCC(C)C)nc2NC2=C1C(=O)CCC2 ZINC000005563224 556059452 /nfs/dbraw/zinc/05/94/52/556059452.db2.gz IXFQGPNPACMFTM-SFHVURJKSA-N 0 0 425.554 4.481 50 30 IIEARN COCCN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N\c1ccccc1 ZINC000008400519 556166198 /nfs/dbraw/zinc/16/61/98/556166198.db2.gz GAUYFYGCKDCHNO-WJCPARMISA-N 0 0 433.327 4.405 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009007663 556239928 /nfs/dbraw/zinc/23/99/28/556239928.db2.gz PVWOQLZBQYTQIM-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009089061 556245825 /nfs/dbraw/zinc/24/58/25/556245825.db2.gz VDNUFFLQOUBNLS-JOCHJYFZSA-N 0 0 431.444 4.192 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009239775 556266425 /nfs/dbraw/zinc/26/64/25/556266425.db2.gz IILBZLDJNDEILP-IBGZPJMESA-N 0 0 436.489 4.333 50 30 IIEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 ZINC000009262972 556269760 /nfs/dbraw/zinc/26/97/60/556269760.db2.gz WLPQUXWWPXYFKN-XWKFZOPVSA-N 0 0 449.576 4.306 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccc(Cl)c4)CC3=Nc3ncnn32)cc1OC ZINC000009347943 556284014 /nfs/dbraw/zinc/28/40/14/556284014.db2.gz HHJVYXMYVBKPFU-NYHFZMIOSA-N 0 0 436.899 4.364 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000009359220 556285510 /nfs/dbraw/zinc/28/55/10/556285510.db2.gz ITLRCGHUALCUIY-HSZRJFAPSA-N 0 0 443.503 4.290 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2[C@H]1CC=CCC1 ZINC000009504736 556295883 /nfs/dbraw/zinc/29/58/83/556295883.db2.gz FDBBSRGOFHTTJI-AFMDSPMNSA-N 0 0 449.595 4.145 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)cc1OC ZINC000009763863 556308522 /nfs/dbraw/zinc/30/85/22/556308522.db2.gz YJZVVSJAVSFMRQ-LJQANCHMSA-N 0 0 436.489 4.252 50 30 IIEARN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032765214 556332555 /nfs/dbraw/zinc/33/25/55/556332555.db2.gz WRUPKMHBDWBHDQ-VWKPWSFCSA-N 0 0 438.528 4.290 50 30 IIEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961517 556349375 /nfs/dbraw/zinc/34/93/75/556349375.db2.gz GAKGKCXKUKUHAH-OAQYLSRUSA-N 0 0 437.883 4.082 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccc(Cl)s4)CC3)sc2C1 ZINC000022929027 556403065 /nfs/dbraw/zinc/40/30/65/556403065.db2.gz HRLTXUNUZJYUNH-CQSZACIVSA-N 0 0 449.045 4.216 50 30 IIEARN COc1ccc(CN=Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000030295387 556492719 /nfs/dbraw/zinc/49/27/19/556492719.db2.gz DMBNPDBHMPDUSZ-QFEZKATASA-N 0 0 445.483 4.284 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1ccccc1Cl)NCc1c(C)nn(C)c1C ZINC000032972634 556591122 /nfs/dbraw/zinc/59/11/22/556591122.db2.gz JVVXGKWXXSQIBO-UHFFFAOYSA-N 0 0 425.920 4.097 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972951 556591634 /nfs/dbraw/zinc/59/16/34/556591634.db2.gz SPHJBVYRWVIVAE-UHFFFAOYSA-N 0 0 435.528 4.017 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973513 556594353 /nfs/dbraw/zinc/59/43/53/556594353.db2.gz WHVKMRGUDBPLBW-UHFFFAOYSA-N 0 0 437.519 4.015 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016733177 556632302 /nfs/dbraw/zinc/63/23/02/556632302.db2.gz BZIGDSLGKFUHQL-RBBKRZOGSA-N 0 0 437.467 4.148 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648409 556639339 /nfs/dbraw/zinc/63/93/39/556639339.db2.gz PURYDSAAMAHPBA-HXOBKFHXSA-N 0 0 426.476 4.070 50 30 IIEARN COc1ccc(NC(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 ZINC000011866358 556666612 /nfs/dbraw/zinc/66/66/12/556666612.db2.gz VYNDQLUWPMXWPF-QRVIBDJDSA-N 0 0 431.444 4.338 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000017161208 556670786 /nfs/dbraw/zinc/67/07/86/556670786.db2.gz REFPODWMXNKSCE-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN CC(=O)N1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 ZINC000033026965 556704099 /nfs/dbraw/zinc/70/40/99/556704099.db2.gz SZIKOAHRIIRMDL-UHFFFAOYSA-N 0 0 442.475 4.207 50 30 IIEARN COc1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2cccnc2)C4=O)cc1OC ZINC000013728434 556721083 /nfs/dbraw/zinc/72/10/83/556721083.db2.gz RVGVWSNGYOEPGN-CFRMEGHHSA-N 0 0 444.487 4.110 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000019314465 556735670 /nfs/dbraw/zinc/73/56/70/556735670.db2.gz NFDXZUWWULUWLO-SFHVURJKSA-N 0 0 434.330 4.235 50 30 IIEARN COC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N ZINC000013882140 556748235 /nfs/dbraw/zinc/74/82/35/556748235.db2.gz GDLRJCIXATYELP-UHFFFAOYSA-N 0 0 443.472 4.476 50 30 IIEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc2c(Cl)cc(Cl)cn12 ZINC000002625886 556800651 /nfs/dbraw/zinc/80/06/51/556800651.db2.gz DZQGVPFTQQTFIL-UHFFFAOYSA-N 0 0 436.324 4.084 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(NC(=O)c2ccncc2)c1 ZINC000019640864 556837108 /nfs/dbraw/zinc/83/71/08/556837108.db2.gz TZGYQXFXEAZRLX-PKAZHMFMSA-N 0 0 444.516 4.190 50 30 IIEARN CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000023001913 556841587 /nfs/dbraw/zinc/84/15/87/556841587.db2.gz HTRVSEMXVINUBO-UHFFFAOYSA-N 0 0 435.833 4.229 50 30 IIEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000097954379 556850540 /nfs/dbraw/zinc/85/05/40/556850540.db2.gz BAANBUIKVXIEKS-KRWDZBQOSA-N 0 0 437.588 4.272 50 30 IIEARN CN(C)CN1c2ccc(Br)cc2/C(=N/c2sc3c(c2C#N)CCCC3)C1=O ZINC000019707295 556866549 /nfs/dbraw/zinc/86/65/49/556866549.db2.gz CACOLWFMHGOGJE-NKFKGCMQSA-N 0 0 443.370 4.248 50 30 IIEARN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)nc1 ZINC000033138549 556872857 /nfs/dbraw/zinc/87/28/57/556872857.db2.gz WJJKSTSINKAHGW-UHFFFAOYSA-N 0 0 443.525 4.089 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019760798 556904029 /nfs/dbraw/zinc/90/40/29/556904029.db2.gz QQFHGFSWXHMKNR-AVRDEDQJSA-N 0 0 425.525 4.021 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019762596 556907196 /nfs/dbraw/zinc/90/71/96/556907196.db2.gz XUKJXWYKVHYQPH-XMMPIXPASA-N 0 0 449.503 4.121 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000019770443 556912696 /nfs/dbraw/zinc/91/26/96/556912696.db2.gz JHWHQHUQKBDARZ-OPAMFIHVSA-N 0 0 425.525 4.021 50 30 biogenic IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccnc2)cc1 ZINC000019770385 556912856 /nfs/dbraw/zinc/91/28/56/556912856.db2.gz DNGHPWDDLCINAY-NTKDMRAZSA-N 0 0 432.520 4.403 50 30 IIEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000046021732 557021270 /nfs/dbraw/zinc/02/12/70/557021270.db2.gz RBEVJRVMTWRDKD-UHFFFAOYSA-N 0 0 432.499 4.314 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046128135 557039050 /nfs/dbraw/zinc/03/90/50/557039050.db2.gz DNCFZTNALVULHY-UHFFFAOYSA-N 0 0 442.878 4.289 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2Cl)ccc1C ZINC000046131977 557040146 /nfs/dbraw/zinc/04/01/46/557040146.db2.gz HBZOPVXLQYLTTL-SFHVURJKSA-N 0 0 442.947 4.292 50 30 IIEARN N#CCSc1ccccc1NC(=O)CN1CCN(Cc2csc3ccccc23)CC1 ZINC000022932612 557050853 /nfs/dbraw/zinc/05/08/53/557050853.db2.gz KCMQPBQELFJUBP-UHFFFAOYSA-N 0 0 436.606 4.273 50 30 IIEARN C=CCn1c(SCc2nc(-c3ccc(CC)cc3)no2)nc2cc3c(cc2c1=O)OCO3 ZINC000033279723 557062568 /nfs/dbraw/zinc/06/25/68/557062568.db2.gz OBXWWDKGOOYMTK-UHFFFAOYSA-N 0 0 448.504 4.216 50 30 IIEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)CC2)cc1 ZINC000049573970 557113858 /nfs/dbraw/zinc/11/38/58/557113858.db2.gz YMGHBXFFENZGDG-HFJWLAOPSA-N 0 0 442.563 4.324 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccc(OC)c(OC)c1 ZINC000009263575 557184817 /nfs/dbraw/zinc/18/48/17/557184817.db2.gz VBQWUGNFCIOMFA-UHFFFAOYSA-N 0 0 446.479 4.157 50 30 IIEARN O=C1c2ccccc2C(NS(=O)(=O)c2ccc(Cl)cc2)=CC1=Nc1ccc(O)cc1 ZINC000100822357 557188521 /nfs/dbraw/zinc/18/85/21/557188521.db2.gz VJJKXYKVMZVUPW-QQTULTPQSA-N 0 0 438.892 4.416 50 30 IIEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069967 557223747 /nfs/dbraw/zinc/22/37/47/557223747.db2.gz BKVRMYAMJJNODT-WOOAAIBNSA-N 0 0 435.277 4.470 50 30 IIEARN O=C1c2ccccc2C2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201131 557249695 /nfs/dbraw/zinc/24/96/95/557249695.db2.gz CVRKIFLCWJCMSB-LJQANCHMSA-N 0 0 435.439 4.021 50 30 IIEARN N#CCCN(Cc1ccco1)C(=O)COc1ccc(Br)cc1Br ZINC000026852864 557249673 /nfs/dbraw/zinc/24/96/73/557249673.db2.gz CKCLUGMVCJHNGF-UHFFFAOYSA-N 0 0 442.107 4.126 50 30 IIEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198611 557250441 /nfs/dbraw/zinc/25/04/41/557250441.db2.gz LHTLHYZZGODYKF-NRFANRHFSA-N 0 0 433.537 4.386 50 30 IIEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(Br)cc1 ZINC000101285060 557267610 /nfs/dbraw/zinc/26/76/10/557267610.db2.gz CVJQICXVSSOUIE-KRWDZBQOSA-N 0 0 434.338 4.238 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OC)c(OC)c1 ZINC000101284483 557267644 /nfs/dbraw/zinc/26/76/44/557267644.db2.gz HAYVHOBUKABABV-NRFANRHFSA-N 0 0 428.533 4.488 50 30 biogenic IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287468 557267907 /nfs/dbraw/zinc/26/79/07/557267907.db2.gz PEZKYVWJLHLNNK-ZHHPLPSFSA-N 0 0 444.462 4.407 50 30 IIEARN N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C#N ZINC000000823764 557269135 /nfs/dbraw/zinc/26/91/35/557269135.db2.gz ZFIOGEKAGDLEQL-UHFFFAOYSA-N 0 0 427.372 4.170 50 30 IIEARN Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc2c(cc1Br)OCO2)CCCC3 ZINC000000827783 557271058 /nfs/dbraw/zinc/27/10/58/557271058.db2.gz GFTWSLRCYFMQQV-ODCIPOBUSA-N 0 0 446.326 4.019 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314101 557272568 /nfs/dbraw/zinc/27/25/68/557272568.db2.gz JKEKGXFFZBYBPY-MRJHHRETSA-N 0 0 449.532 4.021 50 30 IIEARN O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000100821570 557276606 /nfs/dbraw/zinc/27/66/06/557276606.db2.gz MAEMWIQUPWMGJU-LJQANCHMSA-N 0 0 431.517 4.332 50 30 IIEARN O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000100821587 557276629 /nfs/dbraw/zinc/27/66/29/557276629.db2.gz TTYPMGGBVLMUOY-LJQANCHMSA-N 0 0 449.507 4.471 50 30 IIEARN CCOCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S/C1=N/c1ccccc1 ZINC000101396080 557283514 /nfs/dbraw/zinc/28/35/14/557283514.db2.gz IJZDQXBDYPKIBO-BWRKVRLCSA-N 0 0 437.565 4.164 50 30 IIEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000101502802 557289957 /nfs/dbraw/zinc/28/99/57/557289957.db2.gz YUNWJQPQHRKNDP-HOGKFDNTSA-N 0 0 430.435 4.410 50 30 IIEARN N#Cc1c(NC(=O)CC[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000014140678 557309494 /nfs/dbraw/zinc/30/94/94/557309494.db2.gz ZQPJCNMHSBCFKC-LJQANCHMSA-N 0 0 437.565 4.435 50 30 IIEARN C=CCOc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 ZINC000002849527 557312564 /nfs/dbraw/zinc/31/25/64/557312564.db2.gz RZXJPVUSUWQYOT-BOPFTXTBSA-N 0 0 431.229 4.201 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1O ZINC000002851181 557316169 /nfs/dbraw/zinc/31/61/69/557316169.db2.gz WFROWMOGBXXYGM-UHFFFAOYSA-N 0 0 430.917 4.230 50 30 IIEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)C(c1ccccc1)c1ccccc1 ZINC000014199785 557316413 /nfs/dbraw/zinc/31/64/13/557316413.db2.gz FIEHGNLGUUAMAX-LJQANCHMSA-N 0 0 428.488 4.117 50 30 IIEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCC3=CCCCC3)cc2)c(=O)c1=O ZINC000033272758 557328595 /nfs/dbraw/zinc/32/85/95/557328595.db2.gz OZWGCAORVWTCNJ-UHFFFAOYSA-N 0 0 443.547 4.018 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102491783 557335302 /nfs/dbraw/zinc/33/53/02/557335302.db2.gz PUQYFBREZRRGRR-MRJHHRETSA-N 0 0 434.879 4.366 50 30 IIEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)no1 ZINC000102549567 557349081 /nfs/dbraw/zinc/34/90/81/557349081.db2.gz NQPQATLPXKTVBT-YDJIHCHBSA-N 0 0 437.883 4.329 50 30 IIEARN CCc1ccc(/N=C2/c3ccccc3N(CN3CCC[C@H](C(=O)N(CC)CC)C3)C2=O)cc1 ZINC000100187286 557353642 /nfs/dbraw/zinc/35/36/42/557353642.db2.gz WMRUNPLAOOYTCJ-UBUZMBAGSA-N 0 0 446.595 4.254 50 30 IIEARN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(-c2ccccc2C#N)cc1 ZINC000023453916 557361800 /nfs/dbraw/zinc/36/18/00/557361800.db2.gz VRVGWBSJJKTPAG-SANMLTNESA-N 0 0 437.499 4.497 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102646088 557363819 /nfs/dbraw/zinc/36/38/19/557363819.db2.gz PHMLJZLCDKKITQ-AYWGPLOBSA-N 0 0 444.487 4.029 50 30 IIEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3ccc(Cl)cc3)C2=O)CC1 ZINC000100218030 557370612 /nfs/dbraw/zinc/37/06/12/557370612.db2.gz GZJGBOUYUDISPE-DAFNUICNSA-N 0 0 425.916 4.040 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102714351 557374509 /nfs/dbraw/zinc/37/45/09/557374509.db2.gz LNJUQELRSUULSY-MRJHHRETSA-N 0 0 434.448 4.017 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102803573 557385993 /nfs/dbraw/zinc/38/59/93/557385993.db2.gz HPXXMMKYTUGICK-JBCNATCCSA-N 0 0 443.503 4.409 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102801573 557390865 /nfs/dbraw/zinc/39/08/65/557390865.db2.gz KXUCANNYMWJIGG-LFVOPCPISA-N 0 0 438.823 4.463 50 30 IIEARN Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@H]2c2ccccc2F)s1 ZINC000102802135 557390913 /nfs/dbraw/zinc/39/09/13/557390913.db2.gz AJIAIXRCSUFMMK-IBOXJLQUSA-N 0 0 429.860 4.265 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1 ZINC000102863199 557403277 /nfs/dbraw/zinc/40/32/77/557403277.db2.gz IGYSWBCXRYOBPV-MRJHHRETSA-N 0 0 434.879 4.366 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102897479 557411126 /nfs/dbraw/zinc/41/11/26/557411126.db2.gz HGLQCVFGZOFRGV-YDJIHCHBSA-N 0 0 439.851 4.269 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000104004214 557448767 /nfs/dbraw/zinc/44/87/67/557448767.db2.gz RNWYSBXRUAHDAY-FIMCBBJJSA-N 0 0 435.520 4.202 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000104144572 557451938 /nfs/dbraw/zinc/45/19/38/557451938.db2.gz WNEQPWKSQDJDRG-HOGKFDNTSA-N 0 0 444.443 4.225 50 30 IIEARN COc1ccc(CN=Nc2nc(NCc3ccco3)nc(Nc3ccc(OC)cc3)n2)cc1 ZINC000008690396 562963260 /nfs/dbraw/zinc/96/32/60/562963260.db2.gz DMBNPDBHMPDUSZ-AFUMVMLFSA-N 0 0 445.483 4.284 50 30 IIEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1 ZINC000009639281 562974648 /nfs/dbraw/zinc/97/46/48/562974648.db2.gz FGRKMXMTDKKBLJ-UHFFFAOYSA-N 0 0 442.471 4.030 50 30 IIEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(C(F)(F)F)cc1 ZINC000013136049 562985100 /nfs/dbraw/zinc/98/51/00/562985100.db2.gz UJCUDGOCMLAHJK-UHFFFAOYSA-N 0 0 439.459 4.209 50 30 IIEARN C=CCn1c2nnc(Nc3ccc(C(=O)OCC)cc3)n2c2sc3c(c2c1=O)CCCC3 ZINC000017197441 563021552 /nfs/dbraw/zinc/02/15/52/563021552.db2.gz MBMWWGYQQQOGML-UHFFFAOYSA-N 0 0 449.536 4.091 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3F)[nH]c(=O)c21 ZINC000086057657 568642722 /nfs/dbraw/zinc/64/27/22/568642722.db2.gz MYAGDPIISSTYAO-INIZCTEOSA-N 0 0 437.496 4.240 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001071954 568654942 /nfs/dbraw/zinc/65/49/42/568654942.db2.gz PVCPYDRNGQDVCV-HXUWFJFHSA-N 0 0 434.473 4.477 50 30 IIEARN N#Cc1c2c(sc1NC(=O)[C@@H]1CC(c3cccc(Br)c3)=NO1)CCCC2 ZINC000001060381 568655354 /nfs/dbraw/zinc/65/53/54/568655354.db2.gz IOCWRMUVJFXJEG-INIZCTEOSA-N 0 0 430.327 4.393 50 30 IIEARN CCc1c(C)sc(NC(=O)[C@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N ZINC000001061974 568655452 /nfs/dbraw/zinc/65/54/52/568655452.db2.gz QZOQMCVAISGRPI-GOSISDBHSA-N 0 0 433.917 4.293 50 30 IIEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl ZINC000015135223 568664157 /nfs/dbraw/zinc/66/41/57/568664157.db2.gz NZBCWULUNISBIH-RGVLZGJSSA-N 0 0 445.328 4.378 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c1OC ZINC000001898498 568742266 /nfs/dbraw/zinc/74/22/66/568742266.db2.gz WYNUHYUWRGLGPP-MTJSOVHGSA-N 0 0 447.399 4.447 50 30 IIEARN C=CCNC(=O)CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1 ZINC000003361385 568747149 /nfs/dbraw/zinc/74/71/49/568747149.db2.gz CTWJPLOPQLOZLZ-UHFFFAOYSA-N 0 0 443.370 4.150 50 30 IIEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@@H](C)CC ZINC000003430331 568749108 /nfs/dbraw/zinc/74/91/08/568749108.db2.gz JNYSLIAOZBMOSX-LBPRGKRZSA-N 0 0 442.566 4.352 50 30 IIEARN O=[N+]([O-])c1ccc(OCCOc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000004047786 568759875 /nfs/dbraw/zinc/75/98/75/568759875.db2.gz UHMRNJXDJKXPGB-XQNSMLJCSA-N 0 0 436.493 4.373 50 30 IIEARN CN(C(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(C#N)cc1 ZINC000083868032 568784050 /nfs/dbraw/zinc/78/40/50/568784050.db2.gz ZJZAZGDYCQCWGC-UHFFFAOYSA-N 0 0 432.402 4.365 50 30 IIEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccccc3)c2CO1 ZINC000019204547 568795133 /nfs/dbraw/zinc/79/51/33/568795133.db2.gz MUZGBIHTNNJGHE-UHFFFAOYSA-N 0 0 442.519 4.027 50 30 IIEARN C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)c2ccc(OC)cc2)C1=O ZINC000009049373 568817843 /nfs/dbraw/zinc/81/78/43/568817843.db2.gz WRDPXBBYCLUHDW-AREMUKBSSA-N 0 0 426.472 4.258 50 30 IIEARN C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000001466368 568820378 /nfs/dbraw/zinc/82/03/78/568820378.db2.gz YSHPUNANRHTJBS-VHXPQNKSSA-N 0 0 447.520 4.341 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000012062143 568821285 /nfs/dbraw/zinc/82/12/85/568821285.db2.gz FDLWVFRUZDMWAP-FQEVSTJZSA-N 0 0 428.536 4.066 50 30 IIEARN CCN(CC)c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000006078476 568821569 /nfs/dbraw/zinc/82/15/69/568821569.db2.gz YAVFYFVDWVSEGD-NCELDCMTSA-N 0 0 436.608 4.144 50 30 IIEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)C1=O ZINC000013895163 568824598 /nfs/dbraw/zinc/82/45/98/568824598.db2.gz YVPJOVSFGDYMPD-HSZRJFAPSA-N 0 0 440.337 4.187 50 30 IIEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCO2)c1ccccc1 ZINC000085581425 568825329 /nfs/dbraw/zinc/82/53/29/568825329.db2.gz PIMVGBAXKMNRST-UHFFFAOYSA-N 0 0 440.503 4.380 50 30 IIEARN C=C(Cl)CSc1nnc(CCNC(=O)c2cccs2)n1-c1ccc(OC)cc1 ZINC000015068856 568828079 /nfs/dbraw/zinc/82/80/79/568828079.db2.gz BYYMQJZBXIQMMP-UHFFFAOYSA-N 0 0 434.974 4.155 50 30 IIEARN C=CCn1c(C)cc(C(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)c1C ZINC000015419199 568828475 /nfs/dbraw/zinc/82/84/75/568828475.db2.gz MNPPVHSHHVCPQP-UHFFFAOYSA-N 0 0 432.362 4.115 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccncc1 ZINC000016807842 568830203 /nfs/dbraw/zinc/83/02/03/568830203.db2.gz IFRFABHHUHIZJI-UHFFFAOYSA-N 0 0 429.933 4.309 50 30 IIEARN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000001064226 568832922 /nfs/dbraw/zinc/83/29/22/568832922.db2.gz XTEKSOOXQPIPPA-UHFFFAOYSA-N 0 0 425.510 4.035 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000002453998 568835981 /nfs/dbraw/zinc/83/59/81/568835981.db2.gz BMVKEZDKZZHMAX-UHFFFAOYSA-N 0 0 438.553 4.399 50 30 IIEARN C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002510493 568836106 /nfs/dbraw/zinc/83/61/06/568836106.db2.gz UQZKQMWJBXBVIU-UHFFFAOYSA-N 0 0 426.567 4.496 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000027532671 568838595 /nfs/dbraw/zinc/83/85/95/568838595.db2.gz GUSVZRVKYMQDAF-HXUWFJFHSA-N 0 0 438.325 4.451 50 30 IIEARN Cc1cc(Br)ccc1NC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2 ZINC000015834581 568842954 /nfs/dbraw/zinc/84/29/54/568842954.db2.gz XLNCRYGZDQSTJS-UHFFFAOYSA-N 0 0 430.327 4.274 50 30 IIEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c1 ZINC000024301035 568860650 /nfs/dbraw/zinc/86/06/50/568860650.db2.gz YHOCGVATNDWMDH-UHFFFAOYSA-N 0 0 449.504 4.113 50 30 IIEARN C=CCN(CCCCCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1 ZINC000027664163 568863952 /nfs/dbraw/zinc/86/39/52/568863952.db2.gz CKCPUKJBWDXAGW-UHFFFAOYSA-N 0 0 430.570 4.461 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000006282964 568881890 /nfs/dbraw/zinc/88/18/90/568881890.db2.gz HKBLIKXAMONNNE-JOCHJYFZSA-N 0 0 449.459 4.084 50 30 IIEARN C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21 ZINC000006431749 568901011 /nfs/dbraw/zinc/90/10/11/568901011.db2.gz CHKCVWCXAHPBPL-FYJGNVAPSA-N 0 0 429.501 4.258 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000001827681 568915849 /nfs/dbraw/zinc/91/58/49/568915849.db2.gz JFQQZEYXXVOUJT-SFQUDFHCSA-N 0 0 430.938 4.451 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c1 ZINC000001881079 568917531 /nfs/dbraw/zinc/91/75/31/568917531.db2.gz WFFCRPJITQHEEL-UUYOSTAYSA-N 0 0 447.399 4.447 50 30 IIEARN COc1ccc(CCNC(=NC(=O)c2ccc(C(F)(F)F)cc2)OC(C)C)cc1OC ZINC000016531110 568920530 /nfs/dbraw/zinc/92/05/30/568920530.db2.gz FBFORXDWXAHODL-UHFFFAOYSA-N 0 0 438.446 4.476 50 30 biogenic IIEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000064473769 568930530 /nfs/dbraw/zinc/93/05/30/568930530.db2.gz HFCOEKDVUHMATF-UHFFFAOYSA-N 0 0 448.910 4.021 50 30 IIEARN CCN1CCN(c2nn3c(nc(-c4ccc(C#N)cc4)c3NC3CCCCC3)s2)CC1 ZINC000064746064 568949362 /nfs/dbraw/zinc/94/93/62/568949362.db2.gz HGVZPHLRXSYRME-UHFFFAOYSA-N 0 0 435.601 4.216 50 30 IIEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3F)cc2)C1 ZINC000065315510 569134124 /nfs/dbraw/zinc/13/41/24/569134124.db2.gz JVBULOWBJHEQRU-MRXNPFEDSA-N 0 0 439.491 4.016 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@H]2CCCC[C@@H]2C)cc1 ZINC000007239047 569138374 /nfs/dbraw/zinc/13/83/74/569138374.db2.gz ZNTONAIWYRZXTQ-LPHOPBHVSA-N 0 0 427.574 4.169 50 30 IIEARN Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)o2)cc1 ZINC000009883271 569149957 /nfs/dbraw/zinc/14/99/57/569149957.db2.gz HCNIPRXULDADBC-UHFFFAOYSA-N 0 0 435.455 4.212 50 30 IIEARN COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000010218696 569153615 /nfs/dbraw/zinc/15/36/15/569153615.db2.gz OVCNZQNRWUZUKX-UHFFFAOYSA-N 0 0 432.567 4.090 50 30 IIEARN Cc1cc(C)cc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1 ZINC000017011023 569170367 /nfs/dbraw/zinc/17/03/67/569170367.db2.gz FJSNDUGYWXMARJ-UHFFFAOYSA-N 0 0 432.549 4.291 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c1 ZINC000002097904 569179433 /nfs/dbraw/zinc/17/94/33/569179433.db2.gz WASKKWXUELDWAQ-KSEXSDGBSA-N 0 0 446.411 4.268 50 30 biogenic IIEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccccn1 ZINC000002522405 569180928 /nfs/dbraw/zinc/18/09/28/569180928.db2.gz HUQDKXIPWTYZAC-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN COc1ccc(N=C2S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 ZINC000252612730 569197372 /nfs/dbraw/zinc/19/73/72/569197372.db2.gz IUZIFNFBTXZVHV-MRXNPFEDSA-N 0 0 448.342 4.048 50 30 IIEARN CCCCc1ccc(NC(=O)C(N=Nc2cc(C(N)=O)c(Cl)cc2Cl)C(C)=O)cc1 ZINC000252625492 569203160 /nfs/dbraw/zinc/20/31/60/569203160.db2.gz QLFGJWZUYQGYBF-UHFFFAOYSA-N 0 0 449.338 4.431 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(Br)cc1 ZINC000252638442 569208333 /nfs/dbraw/zinc/20/83/33/569208333.db2.gz YCRUCIYJGNZJFZ-INIZCTEOSA-N 0 0 432.343 4.429 50 30 IIEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21 ZINC000002257690 569215313 /nfs/dbraw/zinc/21/53/13/569215313.db2.gz VFYJUMYIWXUVHZ-MUFRIFMGSA-N 0 0 434.503 4.287 50 30 IIEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(O)c2)C4=O)cc1 ZINC000253414843 569266099 /nfs/dbraw/zinc/26/60/99/569266099.db2.gz YUEGVLQGJMJVIF-AIRTYWKNSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 ZINC000002343506 569275331 /nfs/dbraw/zinc/27/53/31/569275331.db2.gz XPRKWCWSXGNDJB-JFLMPSFJSA-N 0 0 426.524 4.420 50 30 IIEARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000009261103 569294810 /nfs/dbraw/zinc/29/48/10/569294810.db2.gz GGTWFXROWRIUCD-SLDJAQPHSA-N 0 0 436.489 4.125 50 30 IIEARN C[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009667810 569297616 /nfs/dbraw/zinc/29/76/16/569297616.db2.gz XNQXTMSUKOLASZ-LLVKDONJSA-N 0 0 434.550 4.437 50 30 IIEARN CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000009699218 569297833 /nfs/dbraw/zinc/29/78/33/569297833.db2.gz VBSALCCWOLTBSX-KRWDZBQOSA-N 0 0 447.564 4.272 50 30 IIEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002411321 569300945 /nfs/dbraw/zinc/30/09/45/569300945.db2.gz QODLKGJSYOAAOM-KXBFYZLASA-N 0 0 429.542 4.058 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1C#N)CC2 ZINC000012978555 569305713 /nfs/dbraw/zinc/30/57/13/569305713.db2.gz MOFLYKIPPODAMM-AREMUKBSSA-N 0 0 427.504 4.162 50 30 IIEARN N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 ZINC000013137748 569311359 /nfs/dbraw/zinc/31/13/59/569311359.db2.gz DSTIQZZXTDDONC-UHFFFAOYSA-N 0 0 437.908 4.215 50 30 IIEARN C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013163872 569312367 /nfs/dbraw/zinc/31/23/67/569312367.db2.gz VTWVBPQTWNMBHZ-CYBMUJFWSA-N 0 0 438.582 4.198 50 30 IIEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@@H](O)CN1CCOCC1 ZINC000019830860 569330257 /nfs/dbraw/zinc/33/02/57/569330257.db2.gz HXLYOZQOJUTWTR-SFHVURJKSA-N 0 0 437.590 4.134 50 30 IIEARN Cc1ccc(-c2cc(-c3ccccc3)nc(SC[C@@H](O)CN3CCOCC3)c2C#N)cc1 ZINC000019943280 569332129 /nfs/dbraw/zinc/33/21/29/569332129.db2.gz KYRVAPHVJGAJFC-QFIPXVFZSA-N 0 0 445.588 4.381 50 30 IIEARN C=CCNC(=O)N1CCc2nc(N(C)Cc3ccccc3)nc(Oc3ccc(C)cc3)c2C1 ZINC000096280942 569389852 /nfs/dbraw/zinc/38/98/52/569389852.db2.gz VUGYZPCBBPZCNY-UHFFFAOYSA-N 0 0 443.551 4.467 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCCC)c(OC)c1 ZINC000002487025 569405094 /nfs/dbraw/zinc/40/50/94/569405094.db2.gz QQMYHJHWWKQYJL-OAQYLSRUSA-N 0 0 444.553 4.254 50 30 IIEARN N#Cc1ccccc1COc1cccc(C(=O)NCc2nc(-c3cccc(F)c3)no2)c1 ZINC000225612608 569405842 /nfs/dbraw/zinc/40/58/42/569405842.db2.gz LCIMPLZSRDRUJP-UHFFFAOYSA-N 0 0 428.423 4.256 50 30 IIEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 ZINC000002620803 569411017 /nfs/dbraw/zinc/41/10/17/569411017.db2.gz YWELDZSNBKDYOH-UHFFFAOYSA-N 0 0 435.534 4.081 50 30 IIEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C ZINC000002633894 569412634 /nfs/dbraw/zinc/41/26/34/569412634.db2.gz ORQIXVDODOQKJX-UHFFFAOYSA-N 0 0 442.516 4.305 50 30 IIEARN N#CCCN(C(=O)CSc1nnc(NCc2ccccc2)s1)c1ccccc1F ZINC000002649376 569414532 /nfs/dbraw/zinc/41/45/32/569414532.db2.gz ZXVYWGGGPMEGLR-UHFFFAOYSA-N 0 0 427.530 4.328 50 30 IIEARN CSc1nnc(C(F)F)n1/N=C/c1cc(Br)c(Br)s1 ZINC000002788755 569421469 /nfs/dbraw/zinc/42/14/69/569421469.db2.gz VCIIERAPNWSKRO-LZWSPWQCSA-N 0 0 432.113 4.406 50 30 IIEARN Cc1cc(-c2csc(C)n2)c(C)n1CC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000029402963 569430109 /nfs/dbraw/zinc/43/01/09/569430109.db2.gz XLUFDWUTZDAYTG-UHFFFAOYSA-N 0 0 447.608 4.143 50 30 IIEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccc(C)c(C)c2)C1=O ZINC000003044141 569438568 /nfs/dbraw/zinc/43/85/68/569438568.db2.gz FAIOFYLMDRHPCY-NKFKGCMQSA-N 0 0 443.370 4.289 50 30 IIEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCC2CCCCC2)c1 ZINC000003293613 569444533 /nfs/dbraw/zinc/44/45/33/569444533.db2.gz QXGDMUZPTCAPGJ-UHFFFAOYSA-N 0 0 446.576 4.323 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c(C)c1 ZINC000003463492 569451968 /nfs/dbraw/zinc/45/19/68/569451968.db2.gz GVALNAQBNDCNOD-DEOSSOPVSA-N 0 0 434.565 4.149 50 30 IIEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)o1 ZINC000218101187 569456314 /nfs/dbraw/zinc/45/63/14/569456314.db2.gz RZYCASPKLSFYLJ-NHDPSOOVSA-N 0 0 436.416 4.279 50 30 biogenic IIEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c(OC)c1 ZINC000218096289 569456339 /nfs/dbraw/zinc/45/63/39/569456339.db2.gz LEDASQGMTYUKRU-BYSCUOHCSA-N 0 0 429.428 4.156 50 30 biogenic IIEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 ZINC000066437623 569462150 /nfs/dbraw/zinc/46/21/50/569462150.db2.gz VQOYUEWFCZYWOU-UHFFFAOYSA-N 0 0 444.466 4.476 50 30 IIEARN Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3cccc(C#N)c3)c(=O)c12 ZINC000067260388 569466343 /nfs/dbraw/zinc/46/63/43/569466343.db2.gz SIQIYAKZSJWIBA-UHFFFAOYSA-N 0 0 431.502 4.465 50 30 IIEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(NC3CC3)s2)c1C#N ZINC000008720895 569471680 /nfs/dbraw/zinc/47/16/80/569471680.db2.gz RBTIBEYQPKBHAM-UHFFFAOYSA-N 0 0 442.545 4.262 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)/C=C/c3ccccc3)sc2c1 ZINC000008834051 569477903 /nfs/dbraw/zinc/47/79/03/569477903.db2.gz AEHSMSMWTSLSOK-JLHYYAGUSA-N 0 0 439.562 4.311 50 30 IIEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000008844460 569478591 /nfs/dbraw/zinc/47/85/91/569478591.db2.gz XHPRXZWYDKMRSL-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3cccc(C#N)c3)s2)cc1 ZINC000040133324 569490463 /nfs/dbraw/zinc/49/04/63/569490463.db2.gz BJRIETMFYJVZQJ-UHFFFAOYSA-N 0 0 425.535 4.040 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000008969940 569492054 /nfs/dbraw/zinc/49/20/54/569492054.db2.gz RSVPJFQZWWSTAV-RCDICMHDSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008971895 569492718 /nfs/dbraw/zinc/49/27/18/569492718.db2.gz TVGRNBLAAABWDN-HXUWFJFHSA-N 0 0 440.459 4.037 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008996567 569495797 /nfs/dbraw/zinc/49/57/97/569495797.db2.gz ZCRSNYDPYKPNFQ-NRFANRHFSA-N 0 0 434.448 4.173 50 30 IIEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(F)c2)C3=O)cc1 ZINC000009047255 569498514 /nfs/dbraw/zinc/49/85/14/569498514.db2.gz GIWMCHLITSWLGA-MTJSOVHGSA-N 0 0 426.421 4.218 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000009122714 569504199 /nfs/dbraw/zinc/50/41/99/569504199.db2.gz STGPBURKCWJWHD-PBHICJAKSA-N 0 0 448.338 4.268 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2OCC(C)(C)C1=O ZINC000009166859 569508940 /nfs/dbraw/zinc/50/89/40/569508940.db2.gz ZTKHMOGUFWSIKG-UHFFFAOYSA-N 0 0 438.908 4.218 50 30 IIEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009176187 569509729 /nfs/dbraw/zinc/50/97/29/569509729.db2.gz GPIHNZDVFNYUGS-MRJHHRETSA-N 0 0 426.944 4.412 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccc1 ZINC000009191282 569510658 /nfs/dbraw/zinc/51/06/58/569510658.db2.gz KSHDIBFAENZSDV-UHFFFAOYSA-N 0 0 434.550 4.380 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000009244216 569515040 /nfs/dbraw/zinc/51/50/40/569515040.db2.gz DJXMLLCVYPXUHY-QFIPXVFZSA-N 0 0 439.508 4.186 50 30 IIEARN CCn1c2ccccc2c2cc(C=NN3C(=S)NNC3=C3N=NC4=C3CCC4)ccc21 ZINC000009308873 569521590 /nfs/dbraw/zinc/52/15/90/569521590.db2.gz ZPCKHJPYTNUFQJ-ZMOGYAJESA-N 0 0 427.537 4.456 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000009312380 569521858 /nfs/dbraw/zinc/52/18/58/569521858.db2.gz DMWMDRNNKHBSMO-QFIPXVFZSA-N 0 0 446.459 4.339 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000009312523 569521876 /nfs/dbraw/zinc/52/18/76/569521876.db2.gz GBCISDBAPNFHID-HJPURHCSSA-N 0 0 426.472 4.184 50 30 IIEARN CC(C)Cn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000009390558 569528691 /nfs/dbraw/zinc/52/86/91/569528691.db2.gz HOXFQLBVEBGRNR-UHFFFAOYSA-N 0 0 426.929 4.308 50 30 IIEARN Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009419645 569532522 /nfs/dbraw/zinc/53/25/22/569532522.db2.gz MABIQKXIRHLRPK-LUOAPIJWSA-N 0 0 445.914 4.343 50 30 IIEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC)cc1 ZINC000009428358 569533563 /nfs/dbraw/zinc/53/35/63/569533563.db2.gz HPPDOCBYNSVMGO-ZPKJPUMHSA-N 0 0 441.553 4.464 50 30 IIEARN Cc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2C)c(C)c1 ZINC000009442740 569535601 /nfs/dbraw/zinc/53/56/01/569535601.db2.gz NKLQPHJLSYSBNA-UHFFFAOYSA-N 0 0 449.532 4.302 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000009453533 569536580 /nfs/dbraw/zinc/53/65/80/569536580.db2.gz QWTGSPXRODIELI-NRFANRHFSA-N 0 0 433.485 4.298 50 30 IIEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000009494378 569540897 /nfs/dbraw/zinc/54/08/97/569540897.db2.gz IPQZKTFOEVXGGU-INIZCTEOSA-N 0 0 426.498 4.135 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c1C#N ZINC000009537409 569545616 /nfs/dbraw/zinc/54/56/16/569545616.db2.gz XLSTXALVEBXOSB-UHFFFAOYSA-N 0 0 432.509 4.134 50 30 IIEARN N#Cc1cccc(NC(=O)NC[C@H]2CCC[C@H](CNC(=O)Nc3cccc(C#N)c3)C2)c1 ZINC000009540137 569545726 /nfs/dbraw/zinc/54/57/26/569545726.db2.gz GNBAPSOFABTQMN-PMACEKPBSA-N 0 0 430.512 4.180 50 30 IIEARN O=C(OCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1 ZINC000009553734 569546715 /nfs/dbraw/zinc/54/67/15/569546715.db2.gz QZAYYJWDUHFZJQ-UHFFFAOYSA-N 0 0 443.318 4.236 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc(OC)ccc1OC ZINC000009560352 569547045 /nfs/dbraw/zinc/54/70/45/569547045.db2.gz ATUYKIWBFHZSES-CYFREDJKSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC ZINC000009583024 569549226 /nfs/dbraw/zinc/54/92/26/569549226.db2.gz SOWKPKROLIWAJQ-HXUWFJFHSA-N 0 0 440.540 4.229 50 30 IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2-c2ccccc2C)c1C#N ZINC000009602832 569551740 /nfs/dbraw/zinc/55/17/40/569551740.db2.gz SUWMGXNDVHHGHR-UHFFFAOYSA-N 0 0 449.584 4.497 50 30 IIEARN CCOc1ccc(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000009664341 569557427 /nfs/dbraw/zinc/55/74/27/569557427.db2.gz XJMICOCPRVYHCY-UHFFFAOYSA-N 0 0 433.489 4.292 50 30 IIEARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O ZINC000009670825 569558367 /nfs/dbraw/zinc/55/83/67/569558367.db2.gz XATLABYRRMJJGJ-QUGAMOGWSA-N 0 0 445.519 4.267 50 30 IIEARN COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731765 569564654 /nfs/dbraw/zinc/56/46/54/569564654.db2.gz BPSJFLIOVYLCSM-QFIPXVFZSA-N 0 0 444.491 4.341 50 30 IIEARN CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OCC)c2)C1=O ZINC000009948470 569574158 /nfs/dbraw/zinc/57/41/58/569574158.db2.gz UHUQLRHFKUUKBH-YBFXNURJSA-N 0 0 439.899 4.492 50 30 IIEARN COc1cccc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)c1 ZINC000009988398 569576807 /nfs/dbraw/zinc/57/68/07/569576807.db2.gz RDZQOTBQIZPDEZ-UHFFFAOYSA-N 0 0 448.529 4.058 50 30 IIEARN C=CCN1C(=S)N[C@@H](c2ccc(Br)cc2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354458 569581424 /nfs/dbraw/zinc/58/14/24/569581424.db2.gz CFFOPBUKYIITNW-KRWDZBQOSA-N 0 0 447.358 4.075 50 30 IIEARN Cc1ccc(NC(=O)CN2c3ccccc3C(=NN=c3[nH]c4ccccc4s3)C2=O)cc1 ZINC000013550321 569584231 /nfs/dbraw/zinc/58/42/31/569584231.db2.gz KKTZTIRCAMQBER-QYQHSDTDSA-N 0 0 441.516 4.406 50 30 IIEARN C#CCN(Cc1ccccc1Cl)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C ZINC000048375109 518260198 /nfs/dbraw/zinc/26/01/98/518260198.db2.gz QYYXDAXAAXRBIU-UHFFFAOYSA-N 0 0 449.864 4.008 50 30 IIEARN CC(=O)c1cc2c(cc1NC(=NS(=O)(=O)c1ccc(F)cc1)c1ccccc1)OCO2 ZINC000013812766 518293260 /nfs/dbraw/zinc/29/32/60/518293260.db2.gz QLXVYMXPXAGWPY-UHFFFAOYSA-N 0 0 440.452 4.005 50 30 IIEARN C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)OCC)cc3)N=C2C)cc1OCC ZINC000008722486 518319890 /nfs/dbraw/zinc/31/98/90/518319890.db2.gz SIQYPWLTRGQBJX-RCCKNPSSSA-N 0 0 432.476 4.080 50 30 IIEARN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000013546600 518320906 /nfs/dbraw/zinc/32/09/06/518320906.db2.gz SLNVDVZUMZAHGB-MOSHPQCFSA-N 0 0 438.461 4.242 50 30 IIEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000021177459 518329393 /nfs/dbraw/zinc/32/93/93/518329393.db2.gz KZOPIDODZGTCDI-MRXNPFEDSA-N 0 0 444.516 4.285 50 30 IIEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc4c(c3)OCCO4)c(C)c12 ZINC000013627436 518611207 /nfs/dbraw/zinc/61/12/07/518611207.db2.gz UQRMQRBHGSQBMT-UHFFFAOYSA-N 0 0 435.476 4.317 50 30 IIEARN C=C(C)CSc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC000048253420 518626632 /nfs/dbraw/zinc/62/66/32/518626632.db2.gz VCIDZJNUACSSBK-UHFFFAOYSA-N 0 0 441.047 4.301 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)C(C)C ZINC000036121261 518751434 /nfs/dbraw/zinc/75/14/34/518751434.db2.gz JRIRLLVOXBLEGN-FQEVSTJZSA-N 0 0 430.545 4.063 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc(F)cc3F)s2)cc1 ZINC000009416964 518772362 /nfs/dbraw/zinc/77/23/62/518772362.db2.gz JTDDGQKLVGZETQ-UHFFFAOYSA-N 0 0 449.504 4.190 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC[C@@H]2CCCO2)c1 ZINC000021729528 518816891 /nfs/dbraw/zinc/81/68/91/518816891.db2.gz RWAYNOBROJGEPI-KRWDZBQOSA-N 0 0 435.929 4.057 50 30 IIEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2C1=O ZINC000012805935 518850901 /nfs/dbraw/zinc/85/09/01/518850901.db2.gz CIIAHPXVXYSYFC-UHFFFAOYSA-N 0 0 425.416 4.123 50 30 IIEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)cc2C1=O ZINC000012816177 518851342 /nfs/dbraw/zinc/85/13/42/518851342.db2.gz NGNUSJLNIXMBIN-UHFFFAOYSA-N 0 0 431.473 4.047 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037606208 518915433 /nfs/dbraw/zinc/91/54/33/518915433.db2.gz ZBLKLPJBSFKHME-JWQCQUIFSA-N 0 0 432.564 4.339 50 30 IIEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc1 ZINC000065063335 518937291 /nfs/dbraw/zinc/93/72/91/518937291.db2.gz XUTVYHNQBIAQJK-UHFFFAOYSA-N 0 0 443.912 4.244 50 30 IIEARN C=CCNC(=O)c1nnc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 ZINC000034839451 518947469 /nfs/dbraw/zinc/94/74/69/518947469.db2.gz GSQKANANUISAST-UHFFFAOYSA-N 0 0 442.350 4.179 50 30 IIEARN C=CCOC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1ccc(OC)c(F)c1)CC2 ZINC000064754512 518977049 /nfs/dbraw/zinc/97/70/49/518977049.db2.gz FLWNIDLWNDWTCV-UHFFFAOYSA-N 0 0 434.467 4.232 50 30 IIEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002703608 519049824 /nfs/dbraw/zinc/04/98/24/519049824.db2.gz LLKGVCMQGNNHGK-IBGZPJMESA-N 0 0 431.473 4.268 50 30 IIEARN C=CCc1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)c(OC)c1 ZINC000012730303 519141228 /nfs/dbraw/zinc/14/12/28/519141228.db2.gz DQJMSQVLTAPFCU-OAQYLSRUSA-N 0 0 442.515 4.241 50 30 IIEARN C=CCc1ccc(OC[C@H](O)COc2ccccc2C(=O)Nc2ccccc2)c(OC)c1 ZINC000012854803 519141822 /nfs/dbraw/zinc/14/18/22/519141822.db2.gz BCIWVQDFPUBRFE-OAQYLSRUSA-N 0 0 433.504 4.495 50 30 IIEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CCCc2ccccc21)CCC3 ZINC000003267306 519158965 /nfs/dbraw/zinc/15/89/65/519158965.db2.gz ZLGWUNYYVPBMDO-UHFFFAOYSA-N 0 0 437.590 4.204 50 30 IIEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000009439991 519161100 /nfs/dbraw/zinc/16/11/00/519161100.db2.gz UXRDPCSOHABHQQ-UHFFFAOYSA-N 0 0 445.331 4.418 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1C ZINC000006389970 519168622 /nfs/dbraw/zinc/16/86/22/519168622.db2.gz QKHYKAHXGAPFKY-UHFFFAOYSA-N 0 0 425.485 4.229 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000004816253 519183615 /nfs/dbraw/zinc/18/36/15/519183615.db2.gz XRBDNEBZOPRNIY-IEBWSBKVSA-N 0 0 428.602 4.447 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc(-c3ccccc3)cc2c1=O ZINC000000710373 519211954 /nfs/dbraw/zinc/21/19/54/519211954.db2.gz MFRYUWDWBDUEEH-UHFFFAOYSA-N 0 0 438.534 4.338 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1sc2ncccc2c1N ZINC000064794649 519218141 /nfs/dbraw/zinc/21/81/41/519218141.db2.gz LJGJSDQVAGGLDM-UHFFFAOYSA-N 0 0 440.529 4.193 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccc(Cl)cc1 ZINC000003280407 519233066 /nfs/dbraw/zinc/23/30/66/519233066.db2.gz QTXRUWLAXGSGLK-UHFFFAOYSA-N 0 0 440.912 4.090 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O ZINC000012931634 519255440 /nfs/dbraw/zinc/25/54/40/519255440.db2.gz NFWLZWDCRVNFTN-MRXNPFEDSA-N 0 0 436.537 4.028 50 30 IIEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(C)cc2C)c1C ZINC000064813765 519269357 /nfs/dbraw/zinc/26/93/57/519269357.db2.gz BYGACKRKHXGTGN-UHFFFAOYSA-N 0 0 441.535 4.159 50 30 IIEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002392615 519662094 /nfs/dbraw/zinc/66/20/94/519662094.db2.gz HODUEHUTTNHJJQ-UVHMKAGCSA-N 0 0 434.931 4.478 50 30 IIEARN CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000084924995 520271840 /nfs/dbraw/zinc/27/18/40/520271840.db2.gz HPFFTBLTHMVPMO-UHFFFAOYSA-N 0 0 439.387 4.006 50 30 IIEARN CCOC(=O)C1=C(NS(=O)(=O)C2=Cc3ccccc3CC2)Nc2ccccc2N=C1C ZINC000089978395 520505577 /nfs/dbraw/zinc/50/55/77/520505577.db2.gz KDCRAENBGVZERH-UHFFFAOYSA-N 0 0 437.521 4.077 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036301312 520534085 /nfs/dbraw/zinc/53/40/85/520534085.db2.gz SHVOTGRWQLXVNR-YBFXNURJSA-N 0 0 441.505 4.261 50 30 IIEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000020893972 520567439 /nfs/dbraw/zinc/56/74/39/520567439.db2.gz SQRQMKHSKAKCRJ-UHFFFAOYSA-N 0 0 433.913 4.259 50 30 IIEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1 ZINC000020840950 520575261 /nfs/dbraw/zinc/57/52/61/520575261.db2.gz LLHVRXFKIUMHND-UHFFFAOYSA-N 0 0 448.548 4.337 50 30 aggregator IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000009282460 520861963 /nfs/dbraw/zinc/86/19/63/520861963.db2.gz SDTHBBJHMAFCGY-QHCPKHFHSA-N 0 0 443.503 4.434 50 30 IIEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000013598439 520895676 /nfs/dbraw/zinc/89/56/76/520895676.db2.gz OUSRUVHNFBYOMD-HVAUEGPVSA-N 0 0 441.553 4.347 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccc(Cl)c4)nc3C#N)CC2)cc1 ZINC000012418381 520899038 /nfs/dbraw/zinc/89/90/38/520899038.db2.gz ALPAFTCXOZCSEZ-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000036629034 520899279 /nfs/dbraw/zinc/89/92/79/520899279.db2.gz PHIZOQFSEGBOIJ-LFYBBSHMSA-N 0 0 446.482 4.217 50 30 IIEARN CCN(CC)c1nc(N=NCc2ccc3c(c2)OCO3)nc(Nc2cc(C)ccc2C)n1 ZINC000020073059 520927795 /nfs/dbraw/zinc/92/77/95/520927795.db2.gz QKNDKJZBTVGLOZ-ZMOGYAJESA-N 0 0 433.516 4.253 50 30 IIEARN CCOc1ccc(NC(=O)C[C@H]2CC3=C(C[C@@H](c4ccccc4C)CC3=O)NC2=O)cc1 ZINC000334160512 521071928 /nfs/dbraw/zinc/07/19/28/521071928.db2.gz GIJPLCAQBGZMCW-QZTJIDSGSA-N 0 0 432.520 4.259 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cccc(OCC)c3O)C(=O)N2C)cc1 ZINC000008438927 521463676 /nfs/dbraw/zinc/46/36/76/521463676.db2.gz NGDPULIVWLWHQJ-DMYTXEOQSA-N 0 0 426.494 4.201 50 30 IIEARN CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1 ZINC000020486726 521495111 /nfs/dbraw/zinc/49/51/11/521495111.db2.gz MNEDIWPYKFITFU-UHFFFAOYSA-N 0 0 436.946 4.351 50 30 IIEARN COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000020590276 521965894 /nfs/dbraw/zinc/96/58/94/521965894.db2.gz IJXOUIXKOZVUBR-ODLFYWEKSA-N 0 0 439.508 4.329 50 30 biogenic IIEARN COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccccc3)S2)ccc1OCc1ccccc1 ZINC000012197086 521986971 /nfs/dbraw/zinc/98/69/71/521986971.db2.gz HEEWFPYBZZIYFD-VUEBRRCKSA-N 0 0 445.544 4.438 50 30 IIEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1 ZINC000013552063 522168978 /nfs/dbraw/zinc/16/89/78/522168978.db2.gz JGZRINNKRWTTRN-VGOFRKELSA-N 0 0 430.460 4.433 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)C[C@H](NC(C)=O)c3cccs3)c2)c1 ZINC000022900089 522191518 /nfs/dbraw/zinc/19/15/18/522191518.db2.gz FJMUHVFGNYAZBZ-QFIPXVFZSA-N 0 0 446.528 4.141 50 30 IIEARN CC[C@@H](C)c1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1 ZINC000013097214 522425984 /nfs/dbraw/zinc/42/59/84/522425984.db2.gz NXRNJJYEXOURIJ-ACMDDDSKSA-N 0 0 438.549 4.447 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCC2)C1=O ZINC000020611529 522816928 /nfs/dbraw/zinc/81/69/28/522816928.db2.gz WWEANTNJHMLRSY-UUYOSTAYSA-N 0 0 425.481 4.020 50 30 biogenic IIEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc2cc(Br)ccc2oc1=O ZINC000020617679 522818280 /nfs/dbraw/zinc/81/82/80/522818280.db2.gz JYBQPHKUJDBQDS-GQCTYLIASA-N 0 0 445.265 4.477 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019804961 522880578 /nfs/dbraw/zinc/88/05/78/522880578.db2.gz NKQPXGYXJYGAEN-GAJHUEQPSA-N 0 0 448.475 4.138 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019804968 522882399 /nfs/dbraw/zinc/88/23/99/522882399.db2.gz NKQPXGYXJYGAEN-HXOBKFHXSA-N 0 0 448.475 4.138 50 30 IIEARN COc1cc2c(cc1OC)C1=C(c3ccccc3Br)C(=O)C(=O)N1C(C)(C)C2 ZINC000002501693 523022018 /nfs/dbraw/zinc/02/20/18/523022018.db2.gz IVWFPIYISNDFLJ-UHFFFAOYSA-N 0 0 442.309 4.081 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccs1 ZINC000102890181 523275536 /nfs/dbraw/zinc/27/55/36/523275536.db2.gz ZWZOEOKNNDWABU-NHFXJNLRSA-N 0 0 429.538 4.241 50 30 IIEARN COc1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 ZINC000083309706 523467668 /nfs/dbraw/zinc/46/76/68/523467668.db2.gz DKNGGEHZVMFNQK-QKDOTCOFSA-N 0 0 448.342 4.048 50 30 IIEARN COC(=O)[C@@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1cccc(Cl)c1 ZINC000012950227 523477309 /nfs/dbraw/zinc/47/73/09/523477309.db2.gz VFRAWMJCEOIWQR-HGFPGGDJSA-N 0 0 429.687 4.121 50 30 IIEARN COc1ccc(C(=O)Cc2nc3cc(C#N)c(C#N)cc3n(C3CCCCC3)c2=O)cc1 ZINC000035326256 523541515 /nfs/dbraw/zinc/54/15/15/523541515.db2.gz FTNKUPOJGYPJTQ-LPYMAVHISA-N 0 0 426.476 4.297 50 30 IIEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 ZINC000012418677 523652499 /nfs/dbraw/zinc/65/24/99/523652499.db2.gz KKOVOFOVTLFWHY-DHZHZOJOSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1cc(C)cc(C)c1)NCc1c(C)nn(C)c1C ZINC000032972571 523817272 /nfs/dbraw/zinc/81/72/72/523817272.db2.gz LPDDUTZOMSNQBX-UHFFFAOYSA-N 0 0 433.556 4.369 50 30 IIEARN COc1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2ccncc2)C4=O)cc1OC ZINC000013692667 523951471 /nfs/dbraw/zinc/95/14/71/523951471.db2.gz NKEMMSJFIAIHIZ-OYKKKHCWSA-N 0 0 444.487 4.110 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(OC)c(O)c2)cc1 ZINC000000861231 524109337 /nfs/dbraw/zinc/10/93/37/524109337.db2.gz JYWQQWHFOCWBAY-XMMPIXPASA-N 0 0 449.503 4.121 50 30 IIEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c1OC ZINC000013568500 524115049 /nfs/dbraw/zinc/11/50/49/524115049.db2.gz ZNAGAUVKGKDHCC-XLIONFOSSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc(N2C(=O)[C@H](C)S/C2=N\S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000013843620 524398166 /nfs/dbraw/zinc/39/81/66/524398166.db2.gz KAMSXCUDWKCLMN-MOHKDSSBSA-N 0 0 426.519 4.062 50 30 IIEARN COc1ccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000012324780 524503453 /nfs/dbraw/zinc/50/34/53/524503453.db2.gz OAHKHFJWQFFJGJ-UHFFFAOYSA-N 0 0 433.464 4.091 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006137202 524586049 /nfs/dbraw/zinc/58/60/49/524586049.db2.gz VMBBFEMAVCLCOW-XMMPIXPASA-N 0 0 448.519 4.319 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000016945877 524892345 /nfs/dbraw/zinc/89/23/45/524892345.db2.gz BRTVXPMSHMUDHY-JOCHJYFZSA-N 0 0 433.460 4.384 50 30 IIEARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccncc1 ZINC000022116488 525027423 /nfs/dbraw/zinc/02/74/23/525027423.db2.gz DDSUOCSNHSNWEI-SBUREZEXSA-N 0 0 434.569 4.173 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009362782 525222999 /nfs/dbraw/zinc/22/29/99/525222999.db2.gz MTMMHWMQNKHJPT-JOCHJYFZSA-N 0 0 444.443 4.382 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321490 525401707 /nfs/dbraw/zinc/40/17/07/525401707.db2.gz PEXZHTUQFSGMII-SZNDQCEHSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1O ZINC000263585612 525404966 /nfs/dbraw/zinc/40/49/66/525404966.db2.gz KRAVWFWQIXPZIU-MTEVNVADSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)c1C#N ZINC000022784591 525681368 /nfs/dbraw/zinc/68/13/68/525681368.db2.gz QWEQYGBUPSIYFT-UHFFFAOYSA-N 0 0 439.629 4.300 50 30 IIEARN CSCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)o1 ZINC000012523112 525767909 /nfs/dbraw/zinc/76/79/09/525767909.db2.gz YULLOYUVQWSIFM-UHFFFAOYSA-N 0 0 431.518 4.082 50 30 IIEARN Cc1ccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1C ZINC000018152122 525967991 /nfs/dbraw/zinc/96/79/91/525967991.db2.gz XHFAVRGBVFUCMZ-NXVVXOECSA-N 0 0 428.311 4.280 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009312187 525985984 /nfs/dbraw/zinc/98/59/84/525985984.db2.gz XGCUODBJFDHEIA-QRQCRPRQSA-N 0 0 430.460 4.085 50 30 IIEARN Fc1ccc(/C=N/n2cnn3c(SCc4cccc(Br)c4)nnc23)cc1 ZINC000001055406 526322879 /nfs/dbraw/zinc/32/28/79/526322879.db2.gz ADVWGLXNSGZGHK-AWQFTUOYSA-N 0 0 431.294 4.002 50 30 IIEARN N#CC(CCSc1nnc(C2CC2)n1CCC(N)=O)(c1ccccc1)c1ccccc1 ZINC000032818846 526429060 /nfs/dbraw/zinc/42/90/60/526429060.db2.gz NVZGDACAMJFRSE-UHFFFAOYSA-N 0 0 431.565 4.023 50 30 IIEARN O=C(Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)c1ccc2c(c1)OCO2 ZINC000009113613 526438329 /nfs/dbraw/zinc/43/83/29/526438329.db2.gz BPCSMNMLEXAJFP-WGOQTCKBSA-N 0 0 430.460 4.222 50 30 IIEARN N#CCCN(C(=O)COC(=O)/C=C\c1cccc(Br)c1)c1ccc(F)cc1 ZINC000096465783 526449736 /nfs/dbraw/zinc/44/97/36/526449736.db2.gz SWIRGLVZDXHECZ-YHYXMXQVSA-N 0 0 431.261 4.091 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1ccccc1Cl ZINC000020506737 526528204 /nfs/dbraw/zinc/52/82/04/526528204.db2.gz WEXAAQNGNBMRAB-UHFFFAOYSA-N 0 0 433.924 4.136 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)c3cc(-c4ccccc4)nn3-c3ccccc3)CC2)cc1 ZINC000012685001 526613624 /nfs/dbraw/zinc/61/36/24/526613624.db2.gz TVRBQFTXRCPFNB-UHFFFAOYSA-N 0 0 447.542 4.369 50 30 IIEARN O=C1CN(/N=C/Cc2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccccc3)N12 ZINC000012662744 527000827 /nfs/dbraw/zinc/00/08/27/527000827.db2.gz SFFBZQJOKBUFFV-GETMPGKLSA-N 0 0 448.526 4.081 50 30 biogenic IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCCO2)[C@@H](c1ccc(O)cc1)CC(=O)O3 ZINC000263586114 527124890 /nfs/dbraw/zinc/12/48/90/527124890.db2.gz QKQZUNJZOQODTH-WQFTWXBESA-N 0 0 442.423 4.221 50 30 biogenic IIEARN O=C(C[C@H]1CC2=C(C[C@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 ZINC000334160970 527160032 /nfs/dbraw/zinc/16/00/32/527160032.db2.gz PUONXUIWGDCQFK-LSDHHAIUSA-N 0 0 426.875 4.345 50 30 IIEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNC(=S)Nc1cccc(F)c1 ZINC000013656705 527327890 /nfs/dbraw/zinc/32/78/90/527327890.db2.gz HQBBVEAGBIKPPL-UHFFFAOYSA-N 0 0 447.370 4.471 50 30 IIEARN O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012984814 527604916 /nfs/dbraw/zinc/60/49/16/527604916.db2.gz OGMRLCQAYSHNSR-YRNVUSSQSA-N 0 0 441.480 4.003 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1OC ZINC000000636999 555516949 /nfs/dbraw/zinc/51/69/49/555516949.db2.gz UQTBPFXBSSAGLZ-SFHVURJKSA-N 0 0 434.330 4.235 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000000654784 555524421 /nfs/dbraw/zinc/52/44/21/555524421.db2.gz YGNOJRMKOAFKAX-GOSISDBHSA-N 0 0 425.868 4.099 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000000702759 555543657 /nfs/dbraw/zinc/54/36/57/555543657.db2.gz TUJOARYVVRFCBJ-CTNGQTDRSA-N 0 0 441.911 4.496 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc21 ZINC000000816150 555562879 /nfs/dbraw/zinc/56/28/79/555562879.db2.gz MJDRNAFGILWDRT-UPNLOYSTSA-N 0 0 433.504 4.016 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000858649 555571887 /nfs/dbraw/zinc/57/18/87/555571887.db2.gz LTUXWRMJWGHDLY-NRFANRHFSA-N 0 0 430.416 4.392 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000000996251 555598628 /nfs/dbraw/zinc/59/86/28/555598628.db2.gz VVFUWBXUNBRXBU-VWLOTQADSA-N 0 0 447.531 4.458 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccncc2)cc1 ZINC000001024681 555604311 /nfs/dbraw/zinc/60/43/11/555604311.db2.gz ZCTQSLLTLQQLJQ-QHCPKHFHSA-N 0 0 432.520 4.438 50 30 IIEARN CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000001058260 555615181 /nfs/dbraw/zinc/61/51/81/555615181.db2.gz NHDCJFMLCSDPQW-FSJXIACGSA-N 0 0 436.508 4.325 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1F ZINC000001129922 555643713 /nfs/dbraw/zinc/64/37/13/555643713.db2.gz ZWRTZDDPVHNKRD-NRFANRHFSA-N 0 0 436.414 4.147 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002529732 555786188 /nfs/dbraw/zinc/78/61/88/555786188.db2.gz ZFNMGOSVVVUPTR-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000002788700 555821274 /nfs/dbraw/zinc/82/12/74/555821274.db2.gz JHWUXJRPFXCSRL-AOMKIAJQSA-N 0 0 441.524 4.438 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002788699 555821317 /nfs/dbraw/zinc/82/13/17/555821317.db2.gz JHWUXJRPFXCSRL-KSFYIVLOSA-N 0 0 441.524 4.438 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Br)c1 ZINC000002894471 555860273 /nfs/dbraw/zinc/86/02/73/555860273.db2.gz QQXUHVVAPKWCDG-LJQANCHMSA-N 0 0 448.357 4.243 50 30 IIEARN C=CCc1ccc(OCCOc2c(Cl)cc(/C=N/n3cnnc3)cc2OC)c(OC)c1 ZINC000002978008 555870285 /nfs/dbraw/zinc/87/02/85/555870285.db2.gz NSVFTIQENFWRQJ-LGJNPRDNSA-N 0 0 442.903 4.017 50 30 IIEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005225691 556038414 /nfs/dbraw/zinc/03/84/14/556038414.db2.gz VZHJVCLSYBHMJI-HYBUGGRVSA-N 0 0 438.568 4.223 50 30 biogenic IIEARN COc1cccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2cccc(OC)c2OC)c1OC ZINC000002236883 556061744 /nfs/dbraw/zinc/06/17/44/556061744.db2.gz NKUFQBFJFLJPCE-ZDXRRBIGSA-N 0 0 447.491 4.322 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000006238826 556081614 /nfs/dbraw/zinc/08/16/14/556081614.db2.gz JKAYQOCXNISFHJ-GOSISDBHSA-N 0 0 430.298 4.064 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(C)cc2c1=O ZINC000006281432 556083611 /nfs/dbraw/zinc/08/36/11/556083611.db2.gz JUWZJVWFLLJXOW-OAJKGFPOSA-N 0 0 444.487 4.332 50 30 IIEARN CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1C(=O)CC(C)(C)CC1=N2 ZINC000006631619 556099499 /nfs/dbraw/zinc/09/94/99/556099499.db2.gz JPJJISQOJUWMFC-QGZVFWFLSA-N 0 0 444.557 4.074 50 30 IIEARN CCOc1c(Cl)cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000008437421 556173739 /nfs/dbraw/zinc/17/37/39/556173739.db2.gz LETGTDYUZCSRFB-IBGZPJMESA-N 0 0 439.895 4.489 50 30 IIEARN CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000008445425 556179643 /nfs/dbraw/zinc/17/96/43/556179643.db2.gz JPRSJZMRMYJBST-QHCPKHFHSA-N 0 0 442.437 4.408 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008996191 556239951 /nfs/dbraw/zinc/23/99/51/556239951.db2.gz BQJNVCMBXBUQDC-QHCPKHFHSA-N 0 0 444.487 4.267 50 30 IIEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000009560044 556299500 /nfs/dbraw/zinc/29/95/00/556299500.db2.gz QTTUOYCLTBQQHL-WMLDXEAASA-N 0 0 441.911 4.457 50 30 IIEARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000013752330 556299708 /nfs/dbraw/zinc/29/97/08/556299708.db2.gz NCSMTRKYTGZXKW-GVAUOCQISA-N 0 0 449.466 4.489 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(Cl)cc1 ZINC000009662077 556304549 /nfs/dbraw/zinc/30/45/49/556304549.db2.gz VWLXWRDIXRVKAR-IBGZPJMESA-N 0 0 441.867 4.320 50 30 IIEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000013785609 556308865 /nfs/dbraw/zinc/30/88/65/556308865.db2.gz BRMWQJFCEFENML-LVCYWYKZSA-N 0 0 443.551 4.044 50 30 IIEARN O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000013895762 556328851 /nfs/dbraw/zinc/32/88/51/556328851.db2.gz SYOIBEAPDXPZBW-XMHGGMMESA-N 0 0 439.876 4.452 50 30 IIEARN CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cccc(C#N)c3)cc2)c1C(F)(F)F ZINC000032658988 556413301 /nfs/dbraw/zinc/41/33/01/556413301.db2.gz LPAOTJQHVSMBGF-UHFFFAOYSA-N 0 0 428.370 4.192 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@@H]2c1ccco1 ZINC000014606322 556429461 /nfs/dbraw/zinc/42/94/61/556429461.db2.gz WMQZXZHDIAAEED-SSOJOUAXSA-N 0 0 449.551 4.191 50 30 IIEARN CC[C@@H](C)C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671538 556431405 /nfs/dbraw/zinc/43/14/05/556431405.db2.gz RBZVAAQCBKIROA-CYBMUJFWSA-N 0 0 426.952 4.401 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000015931614 556565461 /nfs/dbraw/zinc/56/54/61/556565461.db2.gz SBNKCKLPNNUHEL-QHCPKHFHSA-N 0 0 433.508 4.014 50 30 IIEARN C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311053 556577330 /nfs/dbraw/zinc/57/73/30/556577330.db2.gz LCAMPDVOAOYIBZ-WNNBVUDTSA-N 0 0 429.611 4.258 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2F)c1C ZINC000032971598 556589266 /nfs/dbraw/zinc/58/92/66/556589266.db2.gz JVECJSSZTJZFMA-UHFFFAOYSA-N 0 0 436.535 4.123 50 30 IIEARN COc1cccc(NC(=NC(=O)c2cccc(Cl)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972342 556590710 /nfs/dbraw/zinc/59/07/10/556590710.db2.gz NLUSUKBJKGARBF-UHFFFAOYSA-N 0 0 425.920 4.097 50 30 IIEARN COc1cc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(C)c2C)cc(OC)c1 ZINC000032972573 556590990 /nfs/dbraw/zinc/59/09/90/556590990.db2.gz HGSICDZFUNQPSS-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973642 556594612 /nfs/dbraw/zinc/59/46/12/556594612.db2.gz GWVJDDOYJQDNAL-UHFFFAOYSA-N 0 0 433.556 4.103 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1cccc(F)c1 ZINC000032973754 556594829 /nfs/dbraw/zinc/59/48/29/556594829.db2.gz VVLCLLZJAKQFEB-UHFFFAOYSA-N 0 0 425.483 4.064 50 30 IIEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000016264718 556595363 /nfs/dbraw/zinc/59/53/63/556595363.db2.gz XSUVTWJBSGUNIT-BCHFMIIMSA-N 0 0 436.515 4.477 50 30 IIEARN CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741877 556635706 /nfs/dbraw/zinc/63/57/06/556635706.db2.gz DZMOOZZXYCKMSJ-GNISGLHKSA-N 0 0 434.473 4.430 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000016741951 556635760 /nfs/dbraw/zinc/63/57/60/556635760.db2.gz RQPVQXYZUXYEBB-JOCHJYFZSA-N 0 0 449.459 4.084 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648407 556639317 /nfs/dbraw/zinc/63/93/17/556639317.db2.gz PURYDSAAMAHPBA-SBUREZEXSA-N 0 0 426.476 4.070 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(F)cc3s2)cc1 ZINC000011852357 556661088 /nfs/dbraw/zinc/66/10/88/556661088.db2.gz QRKGMAPRTJYFJU-UHFFFAOYSA-N 0 0 431.514 4.050 50 30 IIEARN CCCCCCCCn1c(=O)cc(O)nc1SCC(=O)Nc1cccc(C(C)=O)c1 ZINC000100749641 556662415 /nfs/dbraw/zinc/66/24/15/556662415.db2.gz OBMRFIGRVKMLPC-UHFFFAOYSA-N 0 0 431.558 4.036 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000011859789 556664094 /nfs/dbraw/zinc/66/40/94/556664094.db2.gz LRDZPNCSBMWLFZ-WOQKIPMBSA-N 0 0 436.917 4.326 50 30 IIEARN CN(C)c1ccc(/C=N/c2nnc(NC(=O)c3ccccc3Br)s2)cc1 ZINC000100808799 556675940 /nfs/dbraw/zinc/67/59/40/556675940.db2.gz CXMLRJMQNNUVKS-RGVLZGJSSA-N 0 0 430.331 4.370 50 30 IIEARN CCOC(=O)C(=NNc1ccc(SC(F)(F)F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000252621073 556692907 /nfs/dbraw/zinc/69/29/07/556692907.db2.gz MSHLUVQDBJLWGX-UHFFFAOYSA-N 0 0 441.387 4.421 50 30 IIEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccncc3)oc21 ZINC000013728242 556720604 /nfs/dbraw/zinc/72/06/04/556720604.db2.gz QHFKRDHMNLVPMW-NRFANRHFSA-N 0 0 441.443 4.010 50 30 IIEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000019314794 556735562 /nfs/dbraw/zinc/73/55/62/556735562.db2.gz IIAMQFIIWCYEIO-SFHVURJKSA-N 0 0 448.313 4.099 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019629811 556832168 /nfs/dbraw/zinc/83/21/68/556832168.db2.gz XBEFAEHXEPAAHX-FPTDNZKUSA-N 0 0 439.533 4.300 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019880567 556937030 /nfs/dbraw/zinc/93/70/30/556937030.db2.gz BITQSYFYGDGYJR-JLTOFOAXSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc2ccccc21 ZINC000020028988 556967898 /nfs/dbraw/zinc/96/78/98/556967898.db2.gz MJDRNAFGILWDRT-OTPBECDQSA-N 0 0 433.504 4.016 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000020029058 556968108 /nfs/dbraw/zinc/96/81/08/556968108.db2.gz QHGBBFNGJGFCPT-RBOBLBHYSA-N 0 0 449.906 4.045 50 30 IIEARN COc1cc([C@@H]2c3c4nc(N)c(C#N)c(C)c4sc3NC3=C2C(=O)CCC3)ccc1O ZINC000020189804 556995996 /nfs/dbraw/zinc/99/59/96/556995996.db2.gz NYVZJJRQIAYSJT-KRWDZBQOSA-N 0 0 432.505 4.337 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020375122 557012202 /nfs/dbraw/zinc/01/22/02/557012202.db2.gz LHSBKAWEWBEMRE-QFIPXVFZSA-N 0 0 427.541 4.267 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NC[C@H]1CCCO1 ZINC000046132182 557036889 /nfs/dbraw/zinc/03/68/89/557036889.db2.gz WLOFTASETOULOX-QGZVFWFLSA-N 0 0 435.446 4.399 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2cc(C)ccc2C)cc(OC)c1OC ZINC000046125716 557037777 /nfs/dbraw/zinc/03/77/77/557037777.db2.gz LVWTUMCJPWMCFZ-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2C)c1 ZINC000046125660 557037864 /nfs/dbraw/zinc/03/78/64/557037864.db2.gz GHOADODGFTVBGG-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2cc(C)cc(C)c2)cc(OC)c1OC ZINC000046126266 557038133 /nfs/dbraw/zinc/03/81/33/557038133.db2.gz RXIIXBPQLUYLPE-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Cl)c2C)c1 ZINC000046127493 557038770 /nfs/dbraw/zinc/03/87/70/557038770.db2.gz RFEAVBZCPUUIFY-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN O=C(N=C(NCc1cccnc1)Nc1cccc(Br)c1)c1ccc(F)cc1 ZINC000046128513 557039053 /nfs/dbraw/zinc/03/90/53/557039053.db2.gz ZZBLWSWBUCOSLQ-UHFFFAOYSA-N 0 0 427.277 4.381 50 30 IIEARN O=C(N=C(NCc1cccnc1)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000046128101 557039103 /nfs/dbraw/zinc/03/91/03/557039103.db2.gz GLNNGBPXQREUPS-UHFFFAOYSA-N 0 0 426.835 4.001 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046128984 557039366 /nfs/dbraw/zinc/03/93/66/557039366.db2.gz YYOJIUWXPYWDLY-IBGZPJMESA-N 0 0 435.446 4.481 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C(C)C)c2)c1 ZINC000046133263 557040117 /nfs/dbraw/zinc/04/01/17/557040117.db2.gz IMOIUOQTNYCULG-HXUWFJFHSA-N 0 0 425.529 4.204 50 30 IIEARN CCc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)c1 ZINC000046134319 557040944 /nfs/dbraw/zinc/04/09/44/557040944.db2.gz JJNPVDFOQDYASO-UHFFFAOYSA-N 0 0 436.600 4.077 50 30 IIEARN CC(C)(C)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132674 557042668 /nfs/dbraw/zinc/04/26/68/557042668.db2.gz AXQPPJPKAWCEJS-HXUWFJFHSA-N 0 0 437.540 4.132 50 30 IIEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(OC(F)F)cc1 ZINC000048264766 557050530 /nfs/dbraw/zinc/05/05/30/557050530.db2.gz SWKHQGGTJWCRAY-UHFFFAOYSA-N 0 0 443.479 4.102 50 30 IIEARN CCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C/c2cccc(OC)c2OC)C1 ZINC000015636287 557112786 /nfs/dbraw/zinc/11/27/86/557112786.db2.gz TUTNWNLXFZPBGL-OZNQKUEASA-N 0 0 437.536 4.483 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000008837837 557124077 /nfs/dbraw/zinc/12/40/77/557124077.db2.gz WSCRJBWIGYJKLQ-PKOBYXMFSA-N 0 0 442.855 4.006 50 30 IIEARN C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000011380766 557133027 /nfs/dbraw/zinc/13/30/27/557133027.db2.gz PJKRWELRMQVHOR-ZDUSSCGKSA-N 0 0 430.965 4.248 50 30 IIEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000009327526 557186711 /nfs/dbraw/zinc/18/67/11/557186711.db2.gz DQSYPVAXHAEJKO-UHFFFAOYSA-N 0 0 433.537 4.189 50 30 IIEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909584 557199909 /nfs/dbraw/zinc/19/99/09/557199909.db2.gz WJUBVIMFUUGOFD-FCQUAONHSA-N 0 0 428.510 4.054 50 30 IIEARN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000011565535 557201577 /nfs/dbraw/zinc/20/15/77/557201577.db2.gz VZKPCRZFHFKWIM-QQZPLFJDSA-N 0 0 432.343 4.012 50 30 IIEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc(Br)cc1 ZINC000101062658 557219402 /nfs/dbraw/zinc/21/94/02/557219402.db2.gz DWPMSYYRORVQNN-WOOAAIBNSA-N 0 0 435.277 4.470 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000101069980 557223659 /nfs/dbraw/zinc/22/36/59/557223659.db2.gz LXWSVPRYNODBAU-ILCKISKLSA-N 0 0 448.338 4.111 50 30 IIEARN Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200674 557249421 /nfs/dbraw/zinc/24/94/21/557249421.db2.gz VMLUUVSFVYVBSU-DIFFPNOSSA-N 0 0 447.442 4.236 50 30 IIEARN CN(C)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198698 557250410 /nfs/dbraw/zinc/25/04/10/557250410.db2.gz JFWCOTCVJHFPBA-OAQYLSRUSA-N 0 0 432.553 4.053 50 30 IIEARN CCOc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198443 557250415 /nfs/dbraw/zinc/25/04/15/557250415.db2.gz WCGVWUSCSVQCBL-BXKMTCNYSA-N 0 0 446.507 4.110 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101287472 557268006 /nfs/dbraw/zinc/26/80/06/557268006.db2.gz NIYMOVDIHRGABF-HOGKFDNTSA-N 0 0 430.435 4.412 50 30 IIEARN COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O ZINC000100822403 557276917 /nfs/dbraw/zinc/27/69/17/557276917.db2.gz NWMGFDIQUKMFPY-QLYXXIJNSA-N 0 0 432.501 4.374 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974391 557280473 /nfs/dbraw/zinc/28/04/73/557280473.db2.gz RBSWHHVZYQJTBZ-NDINLBLUSA-N 0 0 441.559 4.144 50 30 IIEARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000101058047 557282009 /nfs/dbraw/zinc/28/20/09/557282009.db2.gz CGVSBGOKHGINMN-QHCPKHFHSA-N 0 0 426.472 4.400 50 30 IIEARN COc1ccc(C2CC(=O)C(=CNc3[nH]nc(C)c3-c3ccccc3)C(=O)C2)cc1OC ZINC000101267512 557285781 /nfs/dbraw/zinc/28/57/81/557285781.db2.gz UUJAFNZJTZZHCH-UHFFFAOYSA-N 0 0 431.492 4.414 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc(C)c2O)C1=O ZINC000101726385 557296158 /nfs/dbraw/zinc/29/61/58/557296158.db2.gz JWJUEWHIGXGJKI-LFIBNONCSA-N 0 0 426.450 4.152 50 30 IIEARN Cc1onc(C(=O)C=CNc2ccc(OC(F)(F)F)cc2)c1C(=O)Nc1nccs1 ZINC000100101252 557299140 /nfs/dbraw/zinc/29/91/40/557299140.db2.gz LPIIJWCALISEMX-VOTSOKGWSA-N 0 0 438.387 4.399 50 30 IIEARN C=CCNC(=O)c1cc(I)ccc1NC(=O)c1ccccc1Cl ZINC000002841769 557326938 /nfs/dbraw/zinc/32/69/38/557326938.db2.gz JYXMODHCRVPPBL-UHFFFAOYSA-N 0 0 440.668 4.113 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1 ZINC000102533129 557343641 /nfs/dbraw/zinc/34/36/41/557343641.db2.gz XJQDQLROSDUFQM-HOGKFDNTSA-N 0 0 449.507 4.085 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000102520433 557352429 /nfs/dbraw/zinc/35/24/29/557352429.db2.gz PEHNMEDRPBUEOI-JBCNATCCSA-N 0 0 434.879 4.366 50 30 IIEARN C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000023463595 557359523 /nfs/dbraw/zinc/35/95/23/557359523.db2.gz UTHZKWFQTIARMT-AREMUKBSSA-N 0 0 439.471 4.007 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102640236 557360725 /nfs/dbraw/zinc/36/07/25/557360725.db2.gz GJDDXZCCCHVVJH-PMLJWHLSSA-N 0 0 433.435 4.364 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102649178 557361233 /nfs/dbraw/zinc/36/12/33/557361233.db2.gz XUWBPXUYONHXKB-YDJIHCHBSA-N 0 0 449.850 4.265 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000102674487 557363230 /nfs/dbraw/zinc/36/32/30/557363230.db2.gz OPGVMYVDPARICI-ZHHPLPSFSA-N 0 0 445.471 4.339 50 30 IIEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2c1 ZINC000044166851 557364923 /nfs/dbraw/zinc/36/49/23/557364923.db2.gz JGTZXCZTEVITDQ-UHFFFAOYSA-N 0 0 446.576 4.370 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102701343 557365735 /nfs/dbraw/zinc/36/57/35/557365735.db2.gz NTQDWPZDKBPFJI-MOBKVPTQSA-N 0 0 448.475 4.407 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000102770764 557381759 /nfs/dbraw/zinc/38/17/59/557381759.db2.gz DXTHZNUCQLEOKV-IYGWJSLMSA-N 0 0 440.499 4.069 50 30 IIEARN O=C(Cc1c(F)c(F)c(F)c(F)c1F)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ZINC000102854315 557397773 /nfs/dbraw/zinc/39/77/73/557397773.db2.gz WRHBAFSIGXDIBW-UHFFFAOYSA-N 0 0 436.262 4.163 50 30 IIEARN O=C(Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl ZINC000100392216 557401893 /nfs/dbraw/zinc/40/18/93/557401893.db2.gz OEDHUNOCTSPFGS-HYLGSWLWSA-N 0 0 433.938 4.380 50 30 IIEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102865990 557404287 /nfs/dbraw/zinc/40/42/87/557404287.db2.gz HYSXNTHYNRAVMI-MRJHHRETSA-N 0 0 426.944 4.412 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000102868744 557404659 /nfs/dbraw/zinc/40/46/59/557404659.db2.gz IZRDHMCUVYXHNO-MRJHHRETSA-N 0 0 433.485 4.141 50 30 IIEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)c1ccc(OC)cc1 ZINC000033558102 557410840 /nfs/dbraw/zinc/41/08/40/557410840.db2.gz VLFGBDLZFNAGDJ-UHFFFAOYSA-N 0 0 446.547 4.496 50 30 IIEARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000000845105 557416407 /nfs/dbraw/zinc/41/64/07/557416407.db2.gz AYPJMSUZCBUNPD-NSHDSACASA-N 0 0 435.937 4.476 50 30 IIEARN CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)NCCCNC(=O)c1ccccc1 ZINC000103205620 557433441 /nfs/dbraw/zinc/43/34/41/557433441.db2.gz RLFMQNSJFBBXRY-QFIPXVFZSA-N 0 0 429.605 4.054 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c(C)c1 ZINC000103886352 557442654 /nfs/dbraw/zinc/44/26/54/557442654.db2.gz MIZSLDAFENBFBP-AYWGPLOBSA-N 0 0 444.487 4.029 50 30 IIEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2cc(-c3ccccc3)[nH]n2)c1C#N ZINC000014801719 557456970 /nfs/dbraw/zinc/45/69/70/557456970.db2.gz XGAGDJYXIKISKA-UHFFFAOYSA-N 0 0 439.475 4.151 50 30 IIEARN CCOC(=O)[C@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)c1c(C)nn(-c2ccccc2)c1C ZINC000225551898 557741104 /nfs/dbraw/zinc/74/11/04/557741104.db2.gz DVELULSKVXUIHP-HSZRJFAPSA-N 0 0 442.519 4.079 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000006499266 562946928 /nfs/dbraw/zinc/94/69/28/562946928.db2.gz MSWFSMGEZVGEBQ-QFIPXVFZSA-N 0 0 449.459 4.084 50 30 IIEARN CC1=C[C@H](C)[C@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000009309862 562969212 /nfs/dbraw/zinc/96/92/12/562969212.db2.gz NYWPAKLNECOAEP-FQJXGBSQSA-N 0 0 429.318 4.006 50 30 IIEARN C=CCSc1nc(N)c(C(=O)Nc2ccccc2OC)cc1C(=O)Nc1ccccc1 ZINC000020294989 563024458 /nfs/dbraw/zinc/02/44/58/563024458.db2.gz QYGPUMOCVIHYMI-UHFFFAOYSA-N 0 0 434.521 4.455 50 30 aggregator IIEARN CCOC(=O)CSc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O ZINC000001008935 568649785 /nfs/dbraw/zinc/64/97/85/568649785.db2.gz QXINOZHIOMFXOR-UHFFFAOYSA-N 0 0 430.485 4.495 50 30 IIEARN N#Cc1ccc(N2CCC(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)CC2)nc1 ZINC000025282457 568650512 /nfs/dbraw/zinc/65/05/12/568650512.db2.gz SOKGHRXPDKBIQD-UHFFFAOYSA-N 0 0 425.464 4.210 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001071947 568655142 /nfs/dbraw/zinc/65/51/42/568655142.db2.gz PVCPYDRNGQDVCV-FQEVSTJZSA-N 0 0 434.473 4.477 50 30 IIEARN COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3sc4c(c3C#N)CCCC4)C2)cc1Cl ZINC000001062034 568655498 /nfs/dbraw/zinc/65/54/98/568655498.db2.gz PRWPKKQEBOMDQG-SFHVURJKSA-N 0 0 445.928 4.301 50 30 IIEARN Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 ZINC000034851972 568738432 /nfs/dbraw/zinc/73/84/32/568738432.db2.gz CJUDYYGBERQMHT-OAHLLOKOSA-N 0 0 443.016 4.467 50 30 IIEARN N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1C#N ZINC000001313028 568779471 /nfs/dbraw/zinc/77/94/71/568779471.db2.gz XIOUVMHIFCSMHA-UHFFFAOYSA-N 0 0 427.372 4.170 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1cccc(F)c1 ZINC000100951249 568803758 /nfs/dbraw/zinc/80/37/58/568803758.db2.gz WQQNGHFHSGICFJ-KRWDZBQOSA-N 0 0 429.517 4.218 50 30 IIEARN 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C[C@@H](OC(=O)/C=C\c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000096405146 569400597 /nfs/dbraw/zinc/40/05/97/569400597.db2.gz ZGWJCENDAFNWLI-BXETVTBUSA-N 0 0 447.274 4.220 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000002501876 569406027 /nfs/dbraw/zinc/40/60/27/569406027.db2.gz KXYZPHIMEKLQOU-NRFANRHFSA-N 0 0 432.501 4.486 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 ZINC000002636355 569413037 /nfs/dbraw/zinc/41/30/37/569413037.db2.gz GYMRFSSDIKLAGA-OAQYLSRUSA-N 0 0 425.583 4.201 50 30 IIEARN Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccncc1 ZINC000002637385 569413162 /nfs/dbraw/zinc/41/31/62/569413162.db2.gz ORLZRAQUWJIQOP-UHFFFAOYSA-N 0 0 426.505 4.240 50 30 IIEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000230033210 569418216 /nfs/dbraw/zinc/41/82/16/569418216.db2.gz CDNPVAMMBPNUFP-BDTNDASRSA-N 0 0 429.863 4.263 50 30 IIEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1ccccc1 ZINC000003171593 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C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1[nH]c(C)c(C(C)=O)c1C ZINC000021609780 519186893 /nfs/dbraw/zinc/18/68/93/519186893.db2.gz PKJQZIHXAWZWGT-UHFFFAOYSA-N 0 0 438.553 4.474 50 30 IIEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCCC1 ZINC000012538014 519189553 /nfs/dbraw/zinc/18/95/53/519189553.db2.gz GHWHCEPNKMPYID-UHFFFAOYSA-N 0 0 434.565 4.425 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 ZINC000072191694 519192073 /nfs/dbraw/zinc/19/20/73/519192073.db2.gz NMCKKDZBPKALQN-HNNXBMFYSA-N 0 0 443.598 4.256 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O ZINC000009438640 519216563 /nfs/dbraw/zinc/21/65/63/519216563.db2.gz DFNQCHGASRNZQH-UHFFFAOYSA-N 0 0 444.538 4.208 50 30 IIEARN C=CCn1c(SCc2csc(N(CC)C(C)=O)n2)nnc1-c1ccccc1OC ZINC000023945595 519246493 /nfs/dbraw/zinc/24/64/93/519246493.db2.gz WSXLJSQGCIEFON-UHFFFAOYSA-N 0 0 429.571 4.261 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000020981484 519250826 /nfs/dbraw/zinc/25/08/26/519250826.db2.gz SYJWSWAWNZVOOS-OXJNMPFZSA-N 0 0 436.537 4.120 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 ZINC000012564063 519829062 /nfs/dbraw/zinc/82/90/62/519829062.db2.gz RTQYTOZUBODTHX-VFNWGFHPSA-N 0 0 447.008 4.056 50 30 IIEARN CCCN1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1 ZINC000020567169 519864131 /nfs/dbraw/zinc/86/41/31/519864131.db2.gz DKAQBQRCNPZVFK-YSURURNPSA-N 0 0 440.960 4.311 50 30 IIEARN CCCCC(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022641662 519907793 /nfs/dbraw/zinc/90/77/93/519907793.db2.gz FPQOZEZZKKOWIU-VWLOTQADSA-N 0 0 435.568 4.159 50 30 IIEARN CCCCCCCC[S@](=O)[C@@H]1CS(=O)(=O)C[C@H]1[S@@](=O)CCCCCCCC ZINC000245309784 520048147 /nfs/dbraw/zinc/04/81/47/520048147.db2.gz GJEMEMLEWOKQCH-RGOSMPGBSA-N 0 0 440.737 4.370 50 30 IIEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559990 520432498 /nfs/dbraw/zinc/43/24/98/520432498.db2.gz JAKIEAKVFRAYLL-DYESRHJHSA-N 0 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CCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366941 520896165 /nfs/dbraw/zinc/89/61/65/520896165.db2.gz WQJSKPSPXDJVHT-JIIKEMMSSA-N 0 0 426.498 4.238 50 30 IIEARN CCOC(=O)[C@@H]1CC(N=Nc2ccccc2)[C@@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000036028908 521093049 /nfs/dbraw/zinc/09/30/49/521093049.db2.gz LUZLKCUFEJJPFR-MYYYWZMKSA-N 0 0 436.512 4.075 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102881675 521265682 /nfs/dbraw/zinc/26/56/82/521265682.db2.gz JHLASRWUMFIZFY-AYWGPLOBSA-N 0 0 444.487 4.111 50 30 IIEARN CCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccc(F)cc2F)c2ccccc2)cc1 ZINC000012511666 521479114 /nfs/dbraw/zinc/47/91/14/521479114.db2.gz UXKVSCREZZDXLF-UHFFFAOYSA-N 0 0 444.459 4.389 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000013175201 521709710 /nfs/dbraw/zinc/70/97/10/521709710.db2.gz MMYIAKFOHGOARS-NRFANRHFSA-N 0 0 445.581 4.301 50 30 IIEARN CCSc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 ZINC000012412588 521794395 /nfs/dbraw/zinc/79/43/95/521794395.db2.gz USVPVAALCNVYRZ-ZDUSSCGKSA-N 0 0 430.511 4.086 50 30 IIEARN CNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1cc(C)ccc1C(C)C ZINC000004545202 521930784 /nfs/dbraw/zinc/93/07/84/521930784.db2.gz GHFMSOUNHXTDRG-MFKUBSTISA-N 0 0 429.586 4.403 50 30 IIEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1O ZINC000252626604 522310799 /nfs/dbraw/zinc/31/07/99/522310799.db2.gz RBXGDKKYWQLZGY-UHFFFAOYSA-N 0 0 445.067 4.280 50 30 IIEARN COC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O ZINC000012558339 522740222 /nfs/dbraw/zinc/74/02/22/522740222.db2.gz RXZBOYGSYQHQAU-XDHOZWIPSA-N 0 0 425.282 4.447 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001438596 522882380 /nfs/dbraw/zinc/88/23/80/522882380.db2.gz CQOCVPBYXNVPDE-WAIKUNEKSA-N 0 0 448.475 4.138 50 30 IIEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)cc(OC)c1OC ZINC000013568511 522957139 /nfs/dbraw/zinc/95/71/39/522957139.db2.gz ZDULOYGFWZBWRG-RHSMWYFYSA-N 0 0 441.911 4.370 50 30 IIEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000014605425 523325960 /nfs/dbraw/zinc/32/59/60/523325960.db2.gz FYHMJBMDMKQJSL-AREMUKBSSA-N 0 0 447.579 4.456 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)cc1OC ZINC000013688447 523422537 /nfs/dbraw/zinc/42/25/37/523422537.db2.gz DYPVBNXHZZXNIE-FMCGGJTJSA-N 0 0 430.460 4.067 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccccc2C)c1C ZINC000032973178 523634254 /nfs/dbraw/zinc/63/42/54/523634254.db2.gz GYPZRXVWKSKXEM-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN CCc1c(C)sc2nc(SCC(=O)N(C)CCC#N)n(-c3cccc(C)c3)c(=O)c21 ZINC000002662731 523721036 /nfs/dbraw/zinc/72/10/36/523721036.db2.gz ONVMXZYXNSEBFM-UHFFFAOYSA-N 0 0 440.594 4.091 50 30 IIEARN COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000032986026 523766832 /nfs/dbraw/zinc/76/68/32/523766832.db2.gz RTWNPTHFVLXNIW-ZDUSSCGKSA-N 0 0 447.582 4.061 50 30 IIEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2OC(F)F)cc1 ZINC000012792982 523994149 /nfs/dbraw/zinc/99/41/49/523994149.db2.gz LZMUKRYVSRCWAG-UXBLZVDNSA-N 0 0 441.377 4.253 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000038187408 524034071 /nfs/dbraw/zinc/03/40/71/524034071.db2.gz JZYDIGFMOMRZRH-FBJLLXQBSA-N 0 0 447.531 4.330 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000010013622 524107273 /nfs/dbraw/zinc/10/72/73/524107273.db2.gz FADBZSSCRSGZHE-JOCHJYFZSA-N 0 0 436.483 4.450 50 30 IIEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccccc2)cc1 ZINC000013574731 524164377 /nfs/dbraw/zinc/16/43/77/524164377.db2.gz RGGTVUPSBWMWQD-JOCHJYFZSA-N 0 0 438.487 4.255 50 30 IIEARN COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C#N)cc1 ZINC000012420965 524508558 /nfs/dbraw/zinc/50/85/58/524508558.db2.gz OXMQVCROPVEQIS-UHFFFAOYSA-N 0 0 449.923 4.467 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(Cl)c3)C2)cc1OC ZINC000018200880 525233576 /nfs/dbraw/zinc/23/35/76/525233576.db2.gz MPOSXROIAVQGNF-NYHFZMIOSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322220 525234471 /nfs/dbraw/zinc/23/44/71/525234471.db2.gz FQEJNSZXRWRVHH-NYHFZMIOSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321487 525235123 /nfs/dbraw/zinc/23/51/23/525235123.db2.gz PEXZHTUQFSGMII-LHSJRXKWSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000006924592 525393861 /nfs/dbraw/zinc/39/38/61/525393861.db2.gz LMUWLGFPFBAZSV-FPTDNZKUSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000009698291 525394032 /nfs/dbraw/zinc/39/40/32/525394032.db2.gz VOQQNNDPEMNPGA-XDZHXQNBSA-N 0 0 428.492 4.257 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000064874086 525394683 /nfs/dbraw/zinc/39/46/83/525394683.db2.gz SZVJODASZALCPQ-QFIPXVFZSA-N 0 0 432.455 4.305 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000017095141 525396285 /nfs/dbraw/zinc/39/62/85/525396285.db2.gz HPZYEMOPGVYGKB-DYVFJYSZSA-N 0 0 426.856 4.261 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389937 525401301 /nfs/dbraw/zinc/40/13/01/525401301.db2.gz ZDTIQGOIZJJUIY-JLCFBVMHSA-N 0 0 448.479 4.075 50 30 IIEARN C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1 ZINC000082067842 525928441 /nfs/dbraw/zinc/92/84/41/525928441.db2.gz VKXJISJMEQXYTL-OLZOCXBDSA-N 0 0 439.400 4.415 50 30 IIEARN C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)NC1(C#N)CCCCC1 ZINC000012906406 525994397 /nfs/dbraw/zinc/99/43/97/525994397.db2.gz VDSIFAFXNONEAL-MRXNPFEDSA-N 0 0 430.570 4.282 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000013132494 526025324 /nfs/dbraw/zinc/02/53/24/526025324.db2.gz TZIHDAVWVYKGQS-OAQYLSRUSA-N 0 0 429.432 4.077 50 30 IIEARN CSc1ccc([C@@H]2c3c(=O)[nH]c(=O)n(CC(C)C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012566139 526065015 /nfs/dbraw/zinc/06/50/15/526065015.db2.gz TYWGBUDKGAEYQC-SFHVURJKSA-N 0 0 439.581 4.115 50 30 IIEARN N#CCCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000039969541 526459689 /nfs/dbraw/zinc/45/96/89/526459689.db2.gz ZDOIYRMKJFLXHJ-UHFFFAOYSA-N 0 0 444.694 4.120 50 30 IIEARN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012418674 526786169 /nfs/dbraw/zinc/78/61/69/526786169.db2.gz IFAPVTOSBFZWDT-JXMROGBWSA-N 0 0 436.874 4.472 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1cccnc1 ZINC000021355784 526827722 /nfs/dbraw/zinc/82/77/22/526827722.db2.gz CRAGHHQQHOZFMA-RUZDIDTESA-N 0 0 444.560 4.440 50 30 IIEARN Cc1sc2nc(CN3CCOCC3)nc(Sc3nc(C)c(C)c(C)c3C#N)c2c1C ZINC000020668481 526891778 /nfs/dbraw/zinc/89/17/78/526891778.db2.gz UNPKUPZPRNOAEA-UHFFFAOYSA-N 0 0 439.610 4.483 50 30 IIEARN Cc1sc2nc(CS[C@H](C)C(=O)Nc3n[nH]c(=S)n3C3CC3)[nH]c(=O)c2c1C ZINC000095464744 526893220 /nfs/dbraw/zinc/89/32/20/526893220.db2.gz FAGFKBJTJVVSDH-SECBINFHSA-N 0 0 436.588 4.100 50 30 IIEARN Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(Cl)cc1 ZINC000002623998 527080495 /nfs/dbraw/zinc/08/04/95/527080495.db2.gz XHSMORJZHPKXMK-UHFFFAOYSA-N 0 0 429.908 4.314 50 30 IIEARN O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cc(F)c(F)c(F)c2F)C2CC2)cc1 ZINC000036730286 527554736 /nfs/dbraw/zinc/55/47/36/527554736.db2.gz RIXKYUSRDDCXAE-UHFFFAOYSA-N 0 0 448.338 4.340 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 ZINC000000675140 555534042 /nfs/dbraw/zinc/53/40/42/555534042.db2.gz YZBNWSFABFKJIG-UZLBHIALSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN COc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Br)c1O ZINC000000677568 555535730 /nfs/dbraw/zinc/53/57/30/555535730.db2.gz XPAJKEYKWFOLMA-ZVBGSRNCSA-N 0 0 448.342 4.004 50 30 IIEARN CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC(C)C ZINC000000679500 555536842 /nfs/dbraw/zinc/53/68/42/555536842.db2.gz MBQJCJWVEBYHQL-INIZCTEOSA-N 0 0 427.364 4.017 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)ccc2O1 ZINC000000703159 555543663 /nfs/dbraw/zinc/54/36/63/555543663.db2.gz BCKMJNNFKZTVJX-SZNDQCEHSA-N 0 0 432.501 4.245 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000709261 555546179 /nfs/dbraw/zinc/54/61/79/555546179.db2.gz GAHAQEUZNKUXLL-QVKFZJNVSA-N 0 0 431.479 4.291 50 30 IIEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 ZINC000000849346 555570468 /nfs/dbraw/zinc/57/04/68/555570468.db2.gz VAWOQUKJBTZTGF-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000000909495 555582161 /nfs/dbraw/zinc/58/21/61/555582161.db2.gz MTDLULBPFFSKIT-IVZQSRNASA-N 0 0 439.533 4.387 50 30 IIEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000001118049 555635505 /nfs/dbraw/zinc/63/55/05/555635505.db2.gz FIOKVNAKGPCTFZ-KRWDZBQOSA-N 0 0 440.525 4.381 50 30 IIEARN CCOC(=O)C(N=Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000001793953 555716349 /nfs/dbraw/zinc/71/63/49/555716349.db2.gz JPGFVYFHMGCCFM-BUVRLJJBSA-N 0 0 443.765 4.481 50 30 IIEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002055383 555730559 /nfs/dbraw/zinc/73/05/59/555730559.db2.gz KBKZQJCENXWYKN-QFIPXVFZSA-N 0 0 443.540 4.414 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000002083518 555738960 /nfs/dbraw/zinc/73/89/60/555738960.db2.gz SRCMIDZIPNJARG-DEOSSOPVSA-N 0 0 433.504 4.285 50 30 IIEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)n1 ZINC000002229811 555760254 /nfs/dbraw/zinc/76/02/54/555760254.db2.gz GHUQHYSRHBXZGM-UHFFFAOYSA-N 0 0 446.942 4.478 50 30 IIEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000002531275 555786162 /nfs/dbraw/zinc/78/61/62/555786162.db2.gz YHRMYCKNDWKWOQ-UFFVCSGVSA-N 0 0 440.750 4.140 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000002740263 555807104 /nfs/dbraw/zinc/80/71/04/555807104.db2.gz IXDACSAVGXMERU-DEOSSOPVSA-N 0 0 433.504 4.285 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000002928367 555863793 /nfs/dbraw/zinc/86/37/93/555863793.db2.gz UFWZNGZHLGPJHI-CPJSRVTESA-N 0 0 447.531 4.246 50 30 IIEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1Cl ZINC000003646465 555943606 /nfs/dbraw/zinc/94/36/06/555943606.db2.gz WSZMEYIJIOZZFO-CQSZACIVSA-N 0 0 440.286 4.028 50 30 IIEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1Cl ZINC000003646462 555943686 /nfs/dbraw/zinc/94/36/86/555943686.db2.gz WSZMEYIJIOZZFO-AWEZNQCLSA-N 0 0 440.286 4.028 50 30 IIEARN CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008385974 556161779 /nfs/dbraw/zinc/16/17/79/556161779.db2.gz KYHZDJLEEWSVAA-MFKUBSTISA-N 0 0 428.448 4.328 50 30 IIEARN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000008396196 556163244 /nfs/dbraw/zinc/16/32/44/556163244.db2.gz NCQITQAWAZLCMA-OAHLLOKOSA-N 0 0 425.407 4.117 50 30 IIEARN CCCCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396750 556163593 /nfs/dbraw/zinc/16/35/93/556163593.db2.gz ONTXRQLDJLBQBB-UHFFFAOYSA-N 0 0 442.585 4.149 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008414743 556167351 /nfs/dbraw/zinc/16/73/51/556167351.db2.gz LGRHBFBWNCWJMV-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000008413864 556167429 /nfs/dbraw/zinc/16/74/29/556167429.db2.gz RUVLGXFMGDWFQE-QHCPKHFHSA-N 0 0 447.535 4.347 50 30 IIEARN CCn1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1 ZINC000008684671 556199567 /nfs/dbraw/zinc/19/95/67/556199567.db2.gz SIFLWUIQICACCC-QFIPXVFZSA-N 0 0 433.556 4.158 50 30 IIEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000008916461 556232865 /nfs/dbraw/zinc/23/28/65/556232865.db2.gz HMMYVALOEVGGHX-XMMPIXPASA-N 0 0 440.584 4.469 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000008926691 556234380 /nfs/dbraw/zinc/23/43/80/556234380.db2.gz DPJRTLNYKUIDCZ-JOCHJYFZSA-N 0 0 439.508 4.017 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000009041238 556241963 /nfs/dbraw/zinc/24/19/63/556241963.db2.gz RUGDCVVQSMXNOP-HXUWFJFHSA-N 0 0 429.900 4.272 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009109322 556247457 /nfs/dbraw/zinc/24/74/57/556247457.db2.gz LKELBCVRTDGNPJ-KRWDZBQOSA-N 0 0 443.253 4.122 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000009130556 556248892 /nfs/dbraw/zinc/24/88/92/556248892.db2.gz VOQQNNDPEMNPGA-NELULTBKSA-N 0 0 428.492 4.257 50 30 IIEARN CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009236584 556264107 /nfs/dbraw/zinc/26/41/07/556264107.db2.gz XAWMLCWWYLIGHN-GOSISDBHSA-N 0 0 444.557 4.074 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(F)cc4)nc3c1[C@H]2c1cccnc1 ZINC000009430895 556291299 /nfs/dbraw/zinc/29/12/99/556291299.db2.gz ODGOMMJXWIKNDU-IBGZPJMESA-N 0 0 441.466 4.493 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1 ZINC000009851231 556314219 /nfs/dbraw/zinc/31/42/19/556314219.db2.gz IHUXQTHTBUGTKE-YQMDHOPXSA-N 0 0 429.929 4.495 50 30 IIEARN CCOCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccccc1 ZINC000013881333 556326284 /nfs/dbraw/zinc/32/62/84/556326284.db2.gz GLUIJIVMYVOJLW-NNSJDREZSA-N 0 0 426.494 4.064 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(O)c(OC)c3)S2)cc1 ZINC000013914885 556332246 /nfs/dbraw/zinc/33/22/46/556332246.db2.gz DYNIHUCCFMVLCI-MHWRWJLKSA-N 0 0 432.885 4.123 50 30 IIEARN COc1cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)ccc1OCCOC(C)=O ZINC000013915117 556332267 /nfs/dbraw/zinc/33/22/67/556332267.db2.gz JNZFYBZYIDBPSQ-UNOMPAQXSA-N 0 0 446.912 4.182 50 30 IIEARN N#Cc1cccc(NC(=O)c2ccc(N3CCO[C@@H](c4ccc(F)cc4)C3)c([N+](=O)[O-])c2)c1 ZINC000032829559 556416129 /nfs/dbraw/zinc/41/61/29/556416129.db2.gz YVMXQKHNXCUARW-HSZRJFAPSA-N 0 0 446.438 4.436 50 30 IIEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000014606512 556429763 /nfs/dbraw/zinc/42/97/63/556429763.db2.gz CDWGZKAYHBBZSG-QHCPKHFHSA-N 0 0 439.581 4.127 50 30 IIEARN C=CCSC1=N/C(=C\c2cc(Br)c(OC(C)=O)c(OC)c2)C(=O)S1 ZINC000015016585 556485852 /nfs/dbraw/zinc/48/58/52/556485852.db2.gz AVQXBUBBKFSFFE-GHXNOFRVSA-N 0 0 428.329 4.273 50 30 IIEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccccc2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972169 556590070 /nfs/dbraw/zinc/59/00/70/556590070.db2.gz UIQGIUBETCIXEQ-UHFFFAOYSA-N 0 0 447.539 4.095 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccccc1Cl)NCc1c(C)nn(C)c1C ZINC000032972636 556591158 /nfs/dbraw/zinc/59/11/58/556591158.db2.gz FUQXJIMQANZWMI-UHFFFAOYSA-N 0 0 439.947 4.405 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1)NCc1c(C)nn(C)c1C ZINC000032972642 556591181 /nfs/dbraw/zinc/59/11/81/556591181.db2.gz WIEAVSPWZMIASX-UHFFFAOYSA-N 0 0 425.920 4.097 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(C)c2)c(C)n1 ZINC000032972896 556592699 /nfs/dbraw/zinc/59/26/99/556592699.db2.gz WTLXKBPDUIJINI-UHFFFAOYSA-N 0 0 432.572 4.374 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccccc2F)c1C ZINC000032973357 556593860 /nfs/dbraw/zinc/59/38/60/556593860.db2.gz IDKVEUUDOWJDFW-UHFFFAOYSA-N 0 0 425.483 4.239 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cccc(F)c2)c1C ZINC000032973408 556594146 /nfs/dbraw/zinc/59/41/46/556594146.db2.gz JIBIAOPUCWTTIM-UHFFFAOYSA-N 0 0 425.483 4.239 50 30 IIEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016286413 556597485 /nfs/dbraw/zinc/59/74/85/556597485.db2.gz LVJZTGOUPVSNLF-AWEZNQCLSA-N 0 0 446.370 4.455 50 30 IIEARN Cc1cc(C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)no1 ZINC000016400248 556605251 /nfs/dbraw/zinc/60/52/51/556605251.db2.gz SFXPAQDOYXFDHV-UHFFFAOYSA-N 0 0 430.276 4.456 50 30 IIEARN O=C(C=Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000033654288 556619349 /nfs/dbraw/zinc/61/93/49/556619349.db2.gz DQOMOJMZKSYBJQ-CLFYSBASSA-N 0 0 438.336 4.116 50 30 IIEARN Brc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000016671213 556621684 /nfs/dbraw/zinc/62/16/84/556621684.db2.gz HNNNWBVPRTVAPZ-PXLXIMEGSA-N 0 0 444.381 4.061 50 30 IIEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 ZINC000100631686 556636364 /nfs/dbraw/zinc/63/63/64/556636364.db2.gz VNMUCCZLVCWJTJ-OAQYLSRUSA-N 0 0 435.549 4.435 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000016742382 556636346 /nfs/dbraw/zinc/63/63/46/556636346.db2.gz VJCJNVSCUYNZCS-QHCPKHFHSA-N 0 0 432.520 4.390 50 30 IIEARN CCOC(=O)c1sc(NC2=N[C@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)nc1C ZINC000016974196 556651761 /nfs/dbraw/zinc/65/17/61/556651761.db2.gz QUHJTLCETZBJLN-GOSISDBHSA-N 0 0 438.553 4.193 50 30 IIEARN COc1cccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000017097237 556661422 /nfs/dbraw/zinc/66/14/22/556661422.db2.gz WMAFDTQMNCUUHY-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000248119054 556666787 /nfs/dbraw/zinc/66/67/87/556666787.db2.gz CTNZWWMOANDXMJ-GNKBHMEESA-N 0 0 432.483 4.468 50 30 IIEARN COc1cc(C=NNc2nc3ccccc3s2)cc(I)c1OC ZINC000017103035 556667005 /nfs/dbraw/zinc/66/70/05/556667005.db2.gz POFIHTLMZPFMIO-GIJQJNRQSA-N 0 0 439.278 4.364 50 30 IIEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000017113609 556668139 /nfs/dbraw/zinc/66/81/39/556668139.db2.gz UPYZIKRIGXBVHL-QGZVFWFLSA-N 0 0 439.537 4.200 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(Br)cc1 ZINC000017242289 556673878 /nfs/dbraw/zinc/67/38/78/556673878.db2.gz YCRUCIYJGNZJFZ-BWORXHKJSA-N 0 0 432.343 4.429 50 30 IIEARN COc1ccc(CCNC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 ZINC000018168801 556685518 /nfs/dbraw/zinc/68/55/18/556685518.db2.gz RYDQMWJIIQZSLQ-UHFFFAOYSA-N 0 0 428.941 4.316 50 30 IIEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccc(Cl)cc3)nc(N3CCCC3)c2CO1 ZINC000071281147 556726504 /nfs/dbraw/zinc/72/65/04/556726504.db2.gz JOMJITWEORECGQ-UHFFFAOYSA-N 0 0 425.916 4.320 50 30 IIEARN COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC ZINC000013799734 556742875 /nfs/dbraw/zinc/74/28/75/556742875.db2.gz YISZPHYTQPYJNY-MYKKPKGFSA-N 0 0 437.525 4.176 50 30 IIEARN O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO ZINC000089630354 556744202 /nfs/dbraw/zinc/74/42/02/556744202.db2.gz QGZYDVAGYRLSKP-UHFFFAOYSA-N 0 0 433.512 4.132 50 30 investigational IIEARN C=CCn1c(=O)c2c(nc1SCC(=O)N1CCc3ccccc31)sc1c2CCCC1 ZINC000003562693 556817579 /nfs/dbraw/zinc/81/75/79/556817579.db2.gz MTGYUYPBBYJTSE-UHFFFAOYSA-N 0 0 437.590 4.204 50 30 IIEARN CCCCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O ZINC000097949648 556840596 /nfs/dbraw/zinc/84/05/96/556840596.db2.gz NNDGKANWNOHZEG-UHFFFAOYSA-N 0 0 444.595 4.003 50 30 IIEARN CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O ZINC000097954399 556850479 /nfs/dbraw/zinc/85/04/79/556850479.db2.gz GTZPUYBPHSRRIW-UHFFFAOYSA-N 0 0 437.588 4.498 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019867332 556934650 /nfs/dbraw/zinc/93/46/50/556934650.db2.gz RPRZMNQTINWBRT-MHECFPHRSA-N 0 0 433.504 4.238 50 30 IIEARN COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)cc1OCN1CCOCC1 ZINC000020057901 556975255 /nfs/dbraw/zinc/97/52/55/556975255.db2.gz AKTALQBKZQDCOU-MMDHUZEPSA-N 0 0 425.554 4.172 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000097105054 556987623 /nfs/dbraw/zinc/98/76/23/556987623.db2.gz IAAJFUAPGKSYDE-CYFREDJKSA-N 0 0 440.492 4.040 50 30 IIEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccc2Cl)CC1 ZINC000046021933 557021678 /nfs/dbraw/zinc/02/16/78/557021678.db2.gz IVMBHWPCUKIMJY-UHFFFAOYSA-N 0 0 444.963 4.055 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)c(Cl)c2)c1 ZINC000046125360 557037913 /nfs/dbraw/zinc/03/79/13/557037913.db2.gz DXKBVWJUTTXPDS-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NC[C@H]2CCCO2)c1 ZINC000046131320 557039792 /nfs/dbraw/zinc/03/97/92/557039792.db2.gz KEWXCSBWDQHZTD-OAQYLSRUSA-N 0 0 437.540 4.148 50 30 IIEARN CCOc1cc(/C=C2/NC(=S)N(CC)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000033304995 557083961 /nfs/dbraw/zinc/08/39/61/557083961.db2.gz OCWMHDXCXNVSQM-VCHYOVAHSA-N 0 0 441.940 4.267 50 30 IIEARN N#Cc1ccc(C(=O)N2CCC[C@@H](COc3cccc(C(=O)N4CCCCC4)c3)C2)cc1 ZINC000033311133 557094960 /nfs/dbraw/zinc/09/49/60/557094960.db2.gz VFUPUGPDWNEYEQ-OAQYLSRUSA-N 0 0 431.536 4.116 50 30 IIEARN CCCOC(=O)c1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCOCC1 ZINC000098087269 557123808 /nfs/dbraw/zinc/12/38/08/557123808.db2.gz OBRPZLGFTFKQSY-OEAKJJBVSA-N 0 0 447.329 4.309 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008905036 557126413 /nfs/dbraw/zinc/12/64/13/557126413.db2.gz BRPRMOSTARAHRK-UYAOXDASSA-N 0 0 427.884 4.106 50 30 IIEARN N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 ZINC000024762305 557134947 /nfs/dbraw/zinc/13/49/47/557134947.db2.gz SXFSMVQVQUKVCR-KRWDZBQOSA-N 0 0 437.908 4.090 50 30 IIEARN C=CCN(CC=C)Cn1c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2oc1=S ZINC000003246250 557145442 /nfs/dbraw/zinc/14/54/42/557145442.db2.gz AZEZWWIIPPLDMD-UHFFFAOYSA-N 0 0 445.566 4.405 50 30 IIEARN CCOc1ccc(/N=C2/S/C(=C/C(=O)OC)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000014729776 557150866 /nfs/dbraw/zinc/15/08/66/557150866.db2.gz RCPKMMQZTDXMJK-OEEVFVCYSA-N 0 0 426.494 4.308 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100902697 557199636 /nfs/dbraw/zinc/19/96/36/557199636.db2.gz LRZYJXAWMJQQBF-PRMAFZJDSA-N 0 0 435.530 4.082 50 30 IIEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)cc1F ZINC000000803965 557222476 /nfs/dbraw/zinc/22/24/76/557222476.db2.gz KNLLVPHYBDMALT-UHFFFAOYSA-N 0 0 425.416 4.358 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195439 557247689 /nfs/dbraw/zinc/24/76/89/557247689.db2.gz KOBXNYIHHBLDMQ-IBGZPJMESA-N 0 0 430.464 4.274 50 30 IIEARN Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200655 557249430 /nfs/dbraw/zinc/24/94/30/557249430.db2.gz JSMQERGMOKIAOP-GTNSWQLSSA-N 0 0 431.443 4.356 50 30 IIEARN Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200659 557249433 /nfs/dbraw/zinc/24/94/33/557249433.db2.gz JSMQERGMOKIAOP-DIFFPNOSSA-N 0 0 431.443 4.356 50 30 IIEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2cccc(Br)c2)no1 ZINC000101100260 557255362 /nfs/dbraw/zinc/25/53/62/557255362.db2.gz DYDFVYQDESNHMH-IBOXJLQUSA-N 0 0 445.294 4.433 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000101101347 557255586 /nfs/dbraw/zinc/25/55/86/557255586.db2.gz HJSVTDCLQGTRLO-GHNGSUTGSA-N 0 0 439.265 4.059 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000100539459 557263986 /nfs/dbraw/zinc/26/39/86/557263986.db2.gz GAAHYTGLFSZEGM-HSZRJFAPSA-N 0 0 438.568 4.407 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000101287958 557268354 /nfs/dbraw/zinc/26/83/54/557268354.db2.gz XGUWREFFNAVGKZ-AYWGPLOBSA-N 0 0 426.472 4.268 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313469 557272201 /nfs/dbraw/zinc/27/22/01/557272201.db2.gz RDDYVXIXELOEQD-MOBKVPTQSA-N 0 0 446.459 4.183 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313984 557272491 /nfs/dbraw/zinc/27/24/91/557272491.db2.gz XXWLJXGJODIEEI-HOGKFDNTSA-N 0 0 446.459 4.183 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1cc(C)ccc1C ZINC000101389337 557282674 /nfs/dbraw/zinc/28/26/74/557282674.db2.gz YBSYWGMDARDARS-QFIPXVFZSA-N 0 0 437.565 4.276 50 30 IIEARN CCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101186789 557284719 /nfs/dbraw/zinc/28/47/19/557284719.db2.gz COBGNFYCVREHPC-VYGZRYIGSA-N 0 0 436.560 4.285 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000101727970 557296244 /nfs/dbraw/zinc/29/62/44/557296244.db2.gz RZXTYIFVJDVZGQ-LICLKQGHSA-N 0 0 426.450 4.152 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000100106591 557304171 /nfs/dbraw/zinc/30/41/71/557304171.db2.gz RLHGIYCAVXZGTD-AOMKIAJQSA-N 0 0 439.533 4.005 50 30 IIEARN C=CCOc1c(Br)cc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC ZINC000014181492 557313680 /nfs/dbraw/zinc/31/36/80/557313680.db2.gz XAEHEBPMPDXMFW-QPJJXVBHSA-N 0 0 429.270 4.088 50 30 IIEARN C=CCOc1cccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)c1 ZINC000002844806 557324986 /nfs/dbraw/zinc/32/49/86/557324986.db2.gz RNEDAXKSVXVRHE-BOPFTXTBSA-N 0 0 431.229 4.201 50 30 IIEARN CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCc2ccccc2)C1 ZINC000100154769 557337566 /nfs/dbraw/zinc/33/75/66/557337566.db2.gz NFCSZIKBDCCNOQ-UHFFFAOYSA-N 0 0 444.531 4.065 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102530170 557341548 /nfs/dbraw/zinc/34/15/48/557341548.db2.gz HUDZTDKWOVFRBH-ZTIZWFJRSA-N 0 0 440.927 4.007 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102571120 557354821 /nfs/dbraw/zinc/35/48/21/557354821.db2.gz IHEZNHXLSMSYLI-MOBKVPTQSA-N 0 0 433.435 4.469 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102596555 557357479 /nfs/dbraw/zinc/35/74/79/557357479.db2.gz UBRRAIPZGQASDO-LFVOPCPISA-N 0 0 438.823 4.463 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000102550588 557358598 /nfs/dbraw/zinc/35/85/98/557358598.db2.gz ZRPDKZKFJPKDFM-MOBKVPTQSA-N 0 0 447.512 4.184 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000102697449 557365075 /nfs/dbraw/zinc/36/50/75/557365075.db2.gz SDNMGLGKLSQUAK-NHFXJNLRSA-N 0 0 436.489 4.095 50 30 IIEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2c1 ZINC000044167740 557365257 /nfs/dbraw/zinc/36/52/57/557365257.db2.gz SYWCBPHAXWFYNP-UHFFFAOYSA-N 0 0 428.536 4.210 50 30 IIEARN CCCCCCCCNC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000102771034 557381612 /nfs/dbraw/zinc/38/16/12/557381612.db2.gz ISAMVKVKDPVVQY-UHFFFAOYSA-N 0 0 439.560 4.407 50 30 IIEARN CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102804377 557386445 /nfs/dbraw/zinc/38/64/45/557386445.db2.gz HFTAKSIBNKFFDI-MOBKVPTQSA-N 0 0 448.475 4.407 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102799786 557389736 /nfs/dbraw/zinc/38/97/36/557389736.db2.gz DPYWFBRBVMPKRR-MOBKVPTQSA-N 0 0 427.456 4.490 50 30 IIEARN COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCOCC2)cc1 ZINC000023995119 557390048 /nfs/dbraw/zinc/39/00/48/557390048.db2.gz LXECIZZAEPWPDB-SANMLTNESA-N 0 0 441.531 4.037 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102801236 557390601 /nfs/dbraw/zinc/39/06/01/557390601.db2.gz HIRPYIFEBJWQMK-WOOAAIBNSA-N 0 0 438.823 4.463 50 30 IIEARN COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 ZINC000102865155 557404011 /nfs/dbraw/zinc/40/40/11/557404011.db2.gz LBZGMXYFZJPFKO-YXCVZRPCSA-N 0 0 446.415 4.317 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000100462922 557404248 /nfs/dbraw/zinc/40/42/48/557404248.db2.gz QRLDVGHUAXZCEK-MRJHHRETSA-N 0 0 434.448 4.017 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102878998 557407509 /nfs/dbraw/zinc/40/75/09/557407509.db2.gz GPGARVZLKAFHHX-WOOAAIBNSA-N 0 0 436.489 4.100 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1C ZINC000103143813 557423285 /nfs/dbraw/zinc/42/32/85/557423285.db2.gz QVNXBFLDVXHPOT-MOBKVPTQSA-N 0 0 438.524 4.027 50 30 IIEARN CCOc1cc(C(=O)OC)cc(NC=CC(=O)c2ccc(OC)c(OC)c2)c1OCC ZINC000044843654 557539618 /nfs/dbraw/zinc/53/96/18/557539618.db2.gz RCRIHMNMPYHMRO-ZHACJKMWSA-N 0 0 429.469 4.096 50 30 IIEARN C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000002938422 557655075 /nfs/dbraw/zinc/65/50/75/557655075.db2.gz QWWPPXXUFBREEN-QHCPKHFHSA-N 0 0 428.492 4.239 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc(OCCOc3ccc([N+](=O)[O-])cc3)cc2)SC1=S ZINC000002993605 557671746 /nfs/dbraw/zinc/67/17/46/557671746.db2.gz KLRAKIYJAGKQOH-RGEXLXHISA-N 0 0 442.518 4.440 50 30 IIEARN Cc1c(Nc2c3c(c(C#N)c4nc5ccccc5n42)CCC3)c(=O)n(-c2ccccc2)n1C ZINC000000715401 562919082 /nfs/dbraw/zinc/91/90/82/562919082.db2.gz BBMXQLYGPDUTFT-UHFFFAOYSA-N 0 0 434.503 4.389 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002113558 562925888 /nfs/dbraw/zinc/92/58/88/562925888.db2.gz KJPHXILFCUUVRL-QFIPXVFZSA-N 0 0 433.537 4.327 50 30 IIEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NCc2cccs2)c1 ZINC000009633246 562974538 /nfs/dbraw/zinc/97/45/38/562974538.db2.gz NMZXXQUBMJRVIO-UHFFFAOYSA-N 0 0 442.562 4.068 50 30 IIEARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2cccc(C#N)c2)cc1OC ZINC000010037821 562978295 /nfs/dbraw/zinc/97/82/95/562978295.db2.gz RQLFVHLXZVORGV-HXUWFJFHSA-N 0 0 446.532 4.427 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000013132637 562985026 /nfs/dbraw/zinc/98/50/26/562985026.db2.gz RFOIDJZODOFUNK-GSDHBNRESA-N 0 0 436.552 4.160 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000003521816 568750387 /nfs/dbraw/zinc/75/03/87/568750387.db2.gz OYLFSKIDQPOANV-UHFFFAOYSA-N 0 0 442.562 4.125 50 30 IIEARN N#Cc1cccc2cccc(S(=O)(=O)Nc3ccc(I)cc3)c12 ZINC000032109937 568781473 /nfs/dbraw/zinc/78/14/73/568781473.db2.gz VGUMMUPLCUPGIH-UHFFFAOYSA-N 0 0 434.258 4.117 50 30 IIEARN O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1cccc(Cl)c1 ZINC000001383940 568784233 /nfs/dbraw/zinc/78/42/33/568784233.db2.gz GOYBXSVMHRLAGF-UJKMTWAASA-N 0 0 429.859 4.304 50 30 IIEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2ccccc2)cc1 ZINC000025898410 568787685 /nfs/dbraw/zinc/78/76/85/568787685.db2.gz OJQLOMZTSHKKPB-QFIPXVFZSA-N 0 0 438.574 4.000 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(F)c2)cc1 ZINC000016730598 568792280 /nfs/dbraw/zinc/79/22/80/568792280.db2.gz VQAWSOUEHFPUON-OAQYLSRUSA-N 0 0 425.456 4.005 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1cccnc1 ZINC000009463683 568819034 /nfs/dbraw/zinc/81/90/34/568819034.db2.gz MXUWNVWVKLNMOP-UHFFFAOYSA-N 0 0 444.358 4.328 50 30 IIEARN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O ZINC000013881602 568824363 /nfs/dbraw/zinc/82/43/63/568824363.db2.gz ZBGMRJIKGVTGBZ-NDENLUEZSA-N 0 0 433.464 4.089 50 30 IIEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000016448106 568829618 /nfs/dbraw/zinc/82/96/18/568829618.db2.gz ZLPKHQUJWIBHIT-FQEVSTJZSA-N 0 0 441.915 4.481 50 30 IIEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCC)cc4)c(=O)n3n2)cc1 ZINC000016736626 568830184 /nfs/dbraw/zinc/83/01/84/568830184.db2.gz ICYBRDAJOBHAJR-PGMHBOJBSA-N 0 0 433.533 4.109 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc(CC)cc2c1=O ZINC000000909636 568832567 /nfs/dbraw/zinc/83/25/67/568832567.db2.gz CNLPKSHDQVIARE-UHFFFAOYSA-N 0 0 429.567 4.336 50 30 IIEARN C#CC(C)(C)NC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 ZINC000001031972 568832800 /nfs/dbraw/zinc/83/28/00/568832800.db2.gz WLKFVBMEMVFSES-UHFFFAOYSA-N 0 0 432.545 4.224 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000001077069 568832935 /nfs/dbraw/zinc/83/29/35/568832935.db2.gz CFJAGLZLPFNTPZ-UHFFFAOYSA-N 0 0 449.580 4.258 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccnc1 ZINC000001165701 568832957 /nfs/dbraw/zinc/83/29/57/568832957.db2.gz SGRDJSJXELJLBC-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000015786622 568836283 /nfs/dbraw/zinc/83/62/83/568836283.db2.gz PPRDLXZWQPTFCV-UHFFFAOYSA-N 0 0 446.526 4.357 50 30 IIEARN C=CCNC(=O)c1nnn(-c2ccc3noc(-c4ccc(Br)cc4)c3c2)c1C ZINC000019810052 568855352 /nfs/dbraw/zinc/85/53/52/568855352.db2.gz LVZFUHOXOPPIJA-UHFFFAOYSA-N 0 0 438.285 4.062 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccccc3C(C)=O)c2)c1 ZINC000030588196 568865753 /nfs/dbraw/zinc/86/57/53/568865753.db2.gz RHVSGTDEJUYFLH-UHFFFAOYSA-N 0 0 426.472 4.126 50 30 IIEARN CCOc1cc(Cl)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000006195724 568877149 /nfs/dbraw/zinc/87/71/49/568877149.db2.gz SFURHBNXDYUKOV-FQEVSTJZSA-N 0 0 439.895 4.489 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1 ZINC000524730643 568904216 /nfs/dbraw/zinc/90/42/16/568904216.db2.gz QRWXVGKZHPZJLW-VCYKRWNGSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(=O)n2ccc(C)cc2n1 ZINC000089286388 568918355 /nfs/dbraw/zinc/91/83/55/568918355.db2.gz GTKXHWVBMAHNGD-UHFFFAOYSA-N 0 0 447.564 4.214 50 30 IIEARN COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC ZINC000248244335 568919136 /nfs/dbraw/zinc/91/91/36/568919136.db2.gz GDWBRFLOONFRAK-ZLNRFVROSA-N 0 0 442.519 4.209 50 30 IIEARN COC(=O)c1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1 ZINC000064473907 568929967 /nfs/dbraw/zinc/92/99/67/568929967.db2.gz JLMZFTJCWHSNAD-UHFFFAOYSA-N 0 0 428.492 4.057 50 30 IIEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc1OC ZINC000064473873 568930002 /nfs/dbraw/zinc/93/00/02/568930002.db2.gz TXPNXINCTWRCHR-UHFFFAOYSA-N 0 0 430.508 4.287 50 30 IIEARN CCOc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccc(OC)cc32)CC1 ZINC000064473585 568930489 /nfs/dbraw/zinc/93/04/89/568930489.db2.gz WPRJEXMSFMHPJK-UHFFFAOYSA-N 0 0 430.508 4.369 50 30 IIEARN COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c1 ZINC000064473779 568930512 /nfs/dbraw/zinc/93/05/12/568930512.db2.gz DLJASAFZHAKIEQ-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C#N)c1C ZINC000016689813 568938220 /nfs/dbraw/zinc/93/82/20/568938220.db2.gz WCDMVOHJVUKXFR-UHFFFAOYSA-N 0 0 437.546 4.240 50 30 IIEARN N#Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(C(=O)N4CCCCC4)cc3)C2)cc1 ZINC000065178485 569114341 /nfs/dbraw/zinc/11/43/41/569114341.db2.gz QQPLTRKWLUJKIW-NRFANRHFSA-N 0 0 431.536 4.116 50 30 IIEARN C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000037176490 569140516 /nfs/dbraw/zinc/14/05/16/569140516.db2.gz NTJZWNVMGYJLCT-CQSZACIVSA-N 0 0 438.438 4.434 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)sc2C1 ZINC000013577360 569155923 /nfs/dbraw/zinc/15/59/23/569155923.db2.gz LOEKHVRDDBNURD-LLVKDONJSA-N 0 0 448.577 4.073 50 30 IIEARN C#CCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1 ZINC000089893968 569166897 /nfs/dbraw/zinc/16/68/97/569166897.db2.gz AWHKDVJGSYMEML-UHFFFAOYSA-N 0 0 442.968 4.207 50 30 IIEARN N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2coc(-c3ccc(Cl)cc3)n2)CC1 ZINC000027105331 569177365 /nfs/dbraw/zinc/17/73/65/569177365.db2.gz AHUYNMYKDCMDCB-UHFFFAOYSA-N 0 0 435.871 4.437 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 ZINC000002155488 569187602 /nfs/dbraw/zinc/18/76/02/569187602.db2.gz JRQNSOQZYLAOPO-YVNNLAQVSA-N 0 0 444.395 4.037 50 30 biogenic IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)SC1=Nc1ccc(OC)cc1 ZINC000252597017 569193321 /nfs/dbraw/zinc/19/33/21/569193321.db2.gz CNSMNVKZSMPCEJ-FQEVSTJZSA-N 0 0 437.521 4.044 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)SC1=Nc1ccc(OC)cc1OC ZINC000252624292 569202683 /nfs/dbraw/zinc/20/26/83/569202683.db2.gz PKUCKRWTZJXJPY-FQEVSTJZSA-N 0 0 441.553 4.301 50 30 IIEARN CCOc1ccc(N=C2S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 ZINC000252630499 569204126 /nfs/dbraw/zinc/20/41/26/569204126.db2.gz VAWOQUKJBTZTGF-IBGZPJMESA-N 0 0 427.526 4.074 50 30 IIEARN Cc1ccc(S(=O)(=O)NN=Cc2ccc(COc3ccc(Br)cc3)o2)cc1 ZINC000252643446 569209457 /nfs/dbraw/zinc/20/94/57/569209457.db2.gz ZURBFAZMOUQOHD-UHFFFAOYSA-N 0 0 449.326 4.242 50 30 IIEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(Cl)c1 ZINC000252673370 569210190 /nfs/dbraw/zinc/21/01/90/569210190.db2.gz RCDYBMRXNGZCAZ-UHFFFAOYSA-N 0 0 445.910 4.024 50 30 IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@@H](c1coc2ccccc2c1=O)CC(=O)O3 ZINC000253411252 569265720 /nfs/dbraw/zinc/26/57/20/569265720.db2.gz OKCYYSRTPGZRHT-HSGPEQJXSA-N 0 0 426.380 4.443 50 30 biogenic IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000027546853 569271311 /nfs/dbraw/zinc/27/13/11/569271311.db2.gz RINGQVKQYMUECG-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN COC(=O)c1ccc(-n2c(C)cc(/C=N/NCOc3cccc4cccnc43)c2C)cc1 ZINC000002305430 569271631 /nfs/dbraw/zinc/27/16/31/569271631.db2.gz WPIHDYJLHCQZAB-JFLMPSFJSA-N 0 0 428.492 4.389 50 30 IIEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Cl ZINC000008743133 569290139 /nfs/dbraw/zinc/29/01/39/569290139.db2.gz IAWCKKFSFSQCPV-SGWCAAJKSA-N 0 0 445.910 4.024 50 30 IIEARN C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002411322 569300949 /nfs/dbraw/zinc/30/09/49/569300949.db2.gz QODLKGJSYOAAOM-BEFAXECRSA-N 0 0 429.542 4.058 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012986265 569305664 /nfs/dbraw/zinc/30/56/64/569305664.db2.gz KQWSNJXUHQTZPK-XMMPIXPASA-N 0 0 433.533 4.223 50 30 IIEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3s2)c1C#N ZINC000013098062 569309696 /nfs/dbraw/zinc/30/96/96/569309696.db2.gz SVQSWFLROLOFEL-OAHLLOKOSA-N 0 0 426.567 4.496 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cccc(Br)c1 ZINC000014944623 569316248 /nfs/dbraw/zinc/31/62/48/569316248.db2.gz JABFBWOKJPSRLZ-OAHLLOKOSA-N 0 0 439.313 4.048 50 30 IIEARN CCOC(=O)c1cc(C(F)(F)F)sc1NC(=O)NC[C@H](O)c1ccccc1OC ZINC000328596173 569317862 /nfs/dbraw/zinc/31/78/62/569317862.db2.gz VWIKCIPZDJCPGC-LBPRGKRZSA-N 0 0 432.420 4.012 50 30 IIEARN CC(C)(C(=O)NCc1nc(NC(=O)C(C)(C)c2ccccc2F)n[nH]1)c1ccccc1F ZINC000078976272 569321364 /nfs/dbraw/zinc/32/13/64/569321364.db2.gz HRGASSKVXXNBFC-UHFFFAOYSA-N 0 0 441.482 4.243 50 30 IIEARN COc1ccc(C)cc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N ZINC000019852313 569330365 /nfs/dbraw/zinc/33/03/65/569330365.db2.gz UREZPMDZNNZACZ-UHFFFAOYSA-N 0 0 435.534 4.183 50 30 IIEARN COc1ccc(-c2c3c(N)c(C(=O)c4ccccc4)sc3nc(N)c2C#N)cc1OC ZINC000019929121 569332172 /nfs/dbraw/zinc/33/21/72/569332172.db2.gz LEDXLDLPVQHOBA-UHFFFAOYSA-N 0 0 430.489 4.248 50 30 IIEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc2c(cc1Br)OCCO2 ZINC000020009377 569332353 /nfs/dbraw/zinc/33/23/53/569332353.db2.gz OSCURBWJRNDADU-UHFFFAOYSA-N 0 0 428.242 4.036 50 30 IIEARN Cc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000020132800 569335452 /nfs/dbraw/zinc/33/54/52/569335452.db2.gz UKHMUKBSLGMFIU-LFVJCYFKSA-N 0 0 432.545 4.467 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccs1 ZINC000020309089 569359553 /nfs/dbraw/zinc/35/95/53/569359553.db2.gz VXBCXIMVMXHVOT-HXUWFJFHSA-N 0 0 436.533 4.137 50 30 IIEARN O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2ccncc2)n1-c1cccc(O)c1)c1ccccc1 ZINC000028294479 569409684 /nfs/dbraw/zinc/40/96/84/569409684.db2.gz KHVNWEQUZTYXRY-UHFFFAOYSA-N 0 0 427.420 4.243 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 ZINC000002622556 569411201 /nfs/dbraw/zinc/41/12/01/569411201.db2.gz YSQOMSKJWRUKJP-OSPHWJPCSA-N 0 0 434.565 4.152 50 30 IIEARN CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1Cl ZINC000002642685 569413834 /nfs/dbraw/zinc/41/38/34/569413834.db2.gz WYIIROHXFVAGJW-UHFFFAOYSA-N 0 0 425.897 4.289 50 30 IIEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc(C#N)cc1 ZINC000002790058 569421441 /nfs/dbraw/zinc/42/14/41/569421441.db2.gz WYXRKIMXWHRTBY-BHGWPJFGSA-N 0 0 429.452 4.279 50 30 IIEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1O ZINC000002877813 569423818 /nfs/dbraw/zinc/42/38/18/569423818.db2.gz KXMHDEVXRPVYCQ-UHFFFAOYSA-N 0 0 439.566 4.213 50 30 IIEARN C=CCn1c(=O)c2c3c(sc2nc1SCCC(=O)Nc1nccs1)CCCC3 ZINC000003252699 569442972 /nfs/dbraw/zinc/44/29/72/569442972.db2.gz BPBMICQLJYFMOJ-UHFFFAOYSA-N 0 0 432.596 4.100 50 30 IIEARN CCOc1ccc([C@H](C)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000030586913 569444259 /nfs/dbraw/zinc/44/42/59/569444259.db2.gz UEORKTIQDNGVAJ-INIZCTEOSA-N 0 0 434.496 4.299 50 30 IIEARN N#Cc1cccnc1Sc1nnc(CN2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000057992698 569444321 /nfs/dbraw/zinc/44/43/21/569444321.db2.gz BVRSRXOGWLKIBQ-UHFFFAOYSA-N 0 0 442.495 4.272 50 30 IIEARN CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1 ZINC000003363962 569448042 /nfs/dbraw/zinc/44/80/42/569448042.db2.gz OVIHQBKSKWCIFQ-LLVKDONJSA-N 0 0 435.596 4.037 50 30 IIEARN N#Cc1ccc(NC(=O)CN2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl ZINC000058160115 569448830 /nfs/dbraw/zinc/44/88/30/569448830.db2.gz NJQPQHSENVAAGS-MRXNPFEDSA-N 0 0 439.878 4.219 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c(C)c1 ZINC000003463494 569451942 /nfs/dbraw/zinc/45/19/42/569451942.db2.gz GVALNAQBNDCNOD-XMMPIXPASA-N 0 0 434.565 4.149 50 30 IIEARN N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)cc1Cl ZINC000058278341 569452185 /nfs/dbraw/zinc/45/21/85/569452185.db2.gz NSPGITLZMGTZQT-GOSISDBHSA-N 0 0 428.901 4.178 50 30 IIEARN CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1cccc(OC)c1 ZINC000003495634 569452681 /nfs/dbraw/zinc/45/26/81/569452681.db2.gz GERDZEODEIOWHJ-UHFFFAOYSA-N 0 0 427.917 4.229 50 30 IIEARN CCCCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCC3 ZINC000003535664 569453471 /nfs/dbraw/zinc/45/34/71/569453471.db2.gz ILPIECCPOPQTFS-QFIPXVFZSA-N 0 0 446.642 4.283 50 30 IIEARN C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003610309 569454932 /nfs/dbraw/zinc/45/49/32/569454932.db2.gz KVPDJTYZFVSSJL-AWEZNQCLSA-N 0 0 431.627 4.310 50 30 IIEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1OC ZINC000218112839 569456365 /nfs/dbraw/zinc/45/63/65/569456365.db2.gz CLNAICOMCXCKMZ-SOFYTKRASA-N 0 0 429.428 4.156 50 30 biogenic IIEARN C=CCn1c(S[C@@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(OC)cc1 ZINC000032072062 569459239 /nfs/dbraw/zinc/45/92/39/569459239.db2.gz QAISVHPHONNPOQ-HXUWFJFHSA-N 0 0 437.521 4.057 50 30 IIEARN C#CCN1c2cccc(Cl)c2[C@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)C1=O ZINC000032102596 569460156 /nfs/dbraw/zinc/46/01/56/569460156.db2.gz MEMWPNAHGRCYMF-XMMPIXPASA-N 0 0 430.895 4.400 50 30 IIEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1cccc(F)c1)c1ccc2c(c1)OCO2 ZINC000066437802 569462196 /nfs/dbraw/zinc/46/21/96/569462196.db2.gz DCTGLPWUUHLUJF-UHFFFAOYSA-N 0 0 444.466 4.476 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4ccccc4)n3C)sc2C1 ZINC000008719654 569471427 /nfs/dbraw/zinc/47/14/27/569471427.db2.gz ZWUBJYFGKNRGIJ-CQSZACIVSA-N 0 0 437.594 4.195 50 30 IIEARN C=CCn1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 ZINC000008735781 569472676 /nfs/dbraw/zinc/47/26/76/569472676.db2.gz PISQPMDZYYINPC-UHFFFAOYSA-N 0 0 442.585 4.034 50 30 IIEARN COc1ccc2c(CCNC(=NC(=O)c3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758389 569474185 /nfs/dbraw/zinc/47/41/85/569474185.db2.gz FKIQUXXRXASSFO-UHFFFAOYSA-N 0 0 442.523 4.024 50 30 IIEARN C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 ZINC000008845431 569478812 /nfs/dbraw/zinc/47/88/12/569478812.db2.gz DZKIRABXOOFVAA-RUZDIDTESA-N 0 0 438.487 4.488 50 30 IIEARN COC(=O)c1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000008846469 569479039 /nfs/dbraw/zinc/47/90/39/569479039.db2.gz WZCKGUNFOTWRCE-GOSISDBHSA-N 0 0 444.281 4.033 50 30 IIEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 ZINC000008920465 569486517 /nfs/dbraw/zinc/48/65/17/569486517.db2.gz KTSAJZMBEXMEOC-HSZRJFAPSA-N 0 0 440.337 4.321 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2c(C)cc(C)cc2C)C1=O ZINC000008920499 569486533 /nfs/dbraw/zinc/48/65/33/569486533.db2.gz WQDVEZMKIRVDHJ-QFIPXVFZSA-N 0 0 428.326 4.368 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000008985679 569494804 /nfs/dbraw/zinc/49/48/04/569494804.db2.gz WIOUGFWOTAZVNC-QFIPXVFZSA-N 0 0 445.450 4.437 50 30 IIEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009053913 569498872 /nfs/dbraw/zinc/49/88/72/569498872.db2.gz WOIIBKOHLPDNCL-ZUWLAJTLSA-N 0 0 430.840 4.153 50 30 IIEARN CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009065048 569499598 /nfs/dbraw/zinc/49/95/98/569499598.db2.gz BYSABKSGTDAHEV-YDJIHCHBSA-N 0 0 430.907 4.243 50 30 IIEARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1 ZINC000245312622 569502901 /nfs/dbraw/zinc/50/29/01/569502901.db2.gz WNFITYMNYKCNAY-TZRRMPRUSA-N 0 0 439.471 4.008 50 30 IIEARN C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1ccc(O)c(OC)c1 ZINC000009124169 569504263 /nfs/dbraw/zinc/50/42/63/569504263.db2.gz PICXYUVLISRQBD-OAQYLSRUSA-N 0 0 425.872 4.190 50 30 IIEARN Cc1nc2sc3c(c2c(SCc2nc4ccccc4c(=O)n2CC#N)n1)CCCC3 ZINC000009128814 569505523 /nfs/dbraw/zinc/50/55/23/569505523.db2.gz CCAJCRSHOLCSJT-UHFFFAOYSA-N 0 0 433.562 4.404 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc2OCC(C)(C)C1=O ZINC000009167190 569509016 /nfs/dbraw/zinc/50/90/16/569509016.db2.gz GNCDYFCDANHONH-UHFFFAOYSA-N 0 0 434.945 4.387 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OCCC)cc3)cc2OCC(C)(C)C1=O ZINC000009167215 569509036 /nfs/dbraw/zinc/50/90/36/569509036.db2.gz UKZHQFHKBGKLHI-UHFFFAOYSA-N 0 0 444.553 4.214 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(Cl)c1 ZINC000009216085 569512093 /nfs/dbraw/zinc/51/20/93/569512093.db2.gz MSOUUQLEMKPXMH-SGWCAAJKSA-N 0 0 445.910 4.106 50 30 IIEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2cc(Cl)ccc2C#N)n[nH]1 ZINC000009226301 569513242 /nfs/dbraw/zinc/51/32/42/569513242.db2.gz FVCTZPIRURDWCD-UHFFFAOYSA-N 0 0 434.308 4.390 50 30 IIEARN C[C@H](Sc1nnnn1C1CCCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009257046 569516852 /nfs/dbraw/zinc/51/68/52/569516852.db2.gz GMCZQQCJNWSGKQ-ZDUSSCGKSA-N 0 0 430.603 4.500 50 30 IIEARN C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1nccs1 ZINC000009263072 569517116 /nfs/dbraw/zinc/51/71/16/569517116.db2.gz RRVJCPRCIGZFJR-OAHLLOKOSA-N 0 0 429.571 4.236 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000009313108 569521929 /nfs/dbraw/zinc/52/19/29/569521929.db2.gz VEIUVTUDKWHEIA-QKKBWIMNSA-N 0 0 441.911 4.278 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009374741 569527222 /nfs/dbraw/zinc/52/72/22/569527222.db2.gz BJRIOQOUSUEXAG-MWTRTKDXSA-N 0 0 435.520 4.358 50 30 biogenic IIEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O ZINC000009380301 569527928 /nfs/dbraw/zinc/52/79/28/569527928.db2.gz YECGFZALQKUVGV-VAVHGKRESA-N 0 0 429.517 4.477 50 30 IIEARN COC(=O)c1c(C)c(Cc2ccc3c(c2)OCO3)sc1NC(=O)c1ccc(C#N)cc1 ZINC000009390665 569528726 /nfs/dbraw/zinc/52/87/26/569528726.db2.gz QFCUKQOSAOWQLG-UHFFFAOYSA-N 0 0 434.473 4.287 50 30 IIEARN COc1ccc(C)c(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)c1 ZINC000009427364 569533365 /nfs/dbraw/zinc/53/33/65/569533365.db2.gz ISGIEUVJSXTPEZ-UHFFFAOYSA-N 0 0 433.489 4.397 50 30 IIEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000009463780 569537570 /nfs/dbraw/zinc/53/75/70/569537570.db2.gz GLVUIDSGFYKWDS-MUFRIFMGSA-N 0 0 439.523 4.064 50 30 IIEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000009494368 569540941 /nfs/dbraw/zinc/54/09/41/569540941.db2.gz NWTGNPHBZBJQCX-ZBEGNZNMSA-N 0 0 426.498 4.133 50 30 IIEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cc12 ZINC000009664032 569557345 /nfs/dbraw/zinc/55/73/45/569557345.db2.gz URSPPUKIUUJDAT-UHFFFAOYSA-N 0 0 434.452 4.202 50 30 IIEARN COc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c(OC)c1 ZINC000009730436 569564457 /nfs/dbraw/zinc/56/44/57/569564457.db2.gz PTJZJOMDVOKNHL-UHFFFAOYSA-N 0 0 432.505 4.416 50 30 IIEARN CCC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000009737526 569564815 /nfs/dbraw/zinc/56/48/15/569564815.db2.gz OKOBBZCLFHQNFF-UHFFFAOYSA-N 0 0 425.341 4.476 50 30 IIEARN CCn1c2ccccc2c2cc(NC(=O)COCC(=O)Nc3ccc(C#N)cc3)ccc21 ZINC000009762864 569566530 /nfs/dbraw/zinc/56/65/30/569566530.db2.gz SIXVYMWIXDYBDD-UHFFFAOYSA-N 0 0 426.476 4.280 50 30 IIEARN COC(=O)N1CCc2ccc(Br)cc2[C@H]1C(=O)Nc1cc(Cl)ccc1C#N ZINC000077200080 569586346 /nfs/dbraw/zinc/58/63/46/569586346.db2.gz WQEDOVCNUVBBBI-KRWDZBQOSA-N 0 0 448.704 4.278 50 30 IIEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(C)C)n2)cc1OC ZINC000000663403 193877047 /nfs/dbraw/zinc/87/70/47/193877047.db2.gz XTIHZLGVFKFNRF-UHFFFAOYSA-N 0 0 439.459 4.273 50 30 IIEARN C#CCN1CCCC[C@H]1C(=O)Nc1ncc(Cc2ccc(C#N)cc2C(F)(F)F)s1 ZINC000072318942 518271748 /nfs/dbraw/zinc/27/17/48/518271748.db2.gz TTYSKJMFVBRIEN-SFHVURJKSA-N 0 0 432.471 4.051 50 30 IIEARN C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1 ZINC000012561631 518646830 /nfs/dbraw/zinc/64/68/30/518646830.db2.gz MZQZIDANSKUWMR-UHFFFAOYSA-N 0 0 444.601 4.093 50 30 IIEARN C=CCN(C(=O)c1cc(F)cc(F)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000013008154 518737201 /nfs/dbraw/zinc/73/72/01/518737201.db2.gz IFNHHBUONFNYNG-UHFFFAOYSA-N 0 0 434.489 4.325 50 30 IIEARN C=CCN(Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000020451398 518791197 /nfs/dbraw/zinc/79/11/97/518791197.db2.gz ASXLEKRTKLVHBF-DEOSSOPVSA-N 0 0 435.593 4.331 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)CC1 ZINC000065315447 518884768 /nfs/dbraw/zinc/88/47/68/518884768.db2.gz QIIOCPXFPJVUOJ-UHFFFAOYSA-N 0 0 449.555 4.494 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC(C)C)c(OC)c1 ZINC000002487051 518969529 /nfs/dbraw/zinc/96/95/29/518969529.db2.gz GKTIQJRNVKJGRZ-NRFANRHFSA-N 0 0 444.553 4.109 50 30 IIEARN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC ZINC000002142780 519002977 /nfs/dbraw/zinc/00/29/77/519002977.db2.gz SMSNXIJYHIUNRD-JASJWYONSA-N 0 0 439.917 4.291 50 30 IIEARN C=CCOc1ccc(/C=C2/C(=O)N(CCCC)C(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000033905954 519012549 /nfs/dbraw/zinc/01/25/49/519012549.db2.gz VQVFCJKXJQJPRG-NMWGTECJSA-N 0 0 432.520 4.468 50 30 IIEARN CC(C)(C)c1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1 ZINC000035672634 519050553 /nfs/dbraw/zinc/05/05/53/519050553.db2.gz ZTDANRXSBYZZNV-QFIPXVFZSA-N 0 0 431.540 4.391 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCCc2ccccc2)cc1 ZINC000046017808 519079196 /nfs/dbraw/zinc/07/91/96/519079196.db2.gz JCHCXKSKWYWNTP-FQEVSTJZSA-N 0 0 447.560 4.154 50 30 IIEARN C=CCc1ccc(OC[C@@H](O)Cn2nc3c4c2cccc4C(=O)c2ccccc2-3)c(OC)c1 ZINC000012898570 519138907 /nfs/dbraw/zinc/13/89/07/519138907.db2.gz WJSZKKBKYFVTGK-SFHVURJKSA-N 0 0 440.499 4.425 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1OCC ZINC000002453658 519185594 /nfs/dbraw/zinc/18/55/94/519185594.db2.gz WMAXLQLPJMOBMX-UHFFFAOYSA-N 0 0 438.553 4.481 50 30 IIEARN C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)Nc1ccc(C#N)cc1 ZINC000012848547 519186723 /nfs/dbraw/zinc/18/67/23/519186723.db2.gz XEQPMTCSFUIYMC-UHFFFAOYSA-N 0 0 433.537 4.344 50 30 IIEARN C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2scc(-c3ccco3)c2c1=O ZINC000002725802 519211039 /nfs/dbraw/zinc/21/10/39/519211039.db2.gz NMAUFKPNPSIWOB-OAQYLSRUSA-N 0 0 442.566 4.051 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccc(Cl)c1 ZINC000013805287 519217406 /nfs/dbraw/zinc/21/74/06/519217406.db2.gz CMYQYHJPIPFYDU-UHFFFAOYSA-N 0 0 441.944 4.474 50 30 IIEARN C=CCn1c(SCc2nnnn2C2CC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000048324285 519248415 /nfs/dbraw/zinc/24/84/15/519248415.db2.gz FCENSPFNNRVJLE-UHFFFAOYSA-N 0 0 436.566 4.233 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1OC ZINC000009289951 519251743 /nfs/dbraw/zinc/25/17/43/519251743.db2.gz PUBLMOIIUOOPNM-AWEZNQCLSA-N 0 0 429.571 4.332 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1 ZINC000012744991 519328940 /nfs/dbraw/zinc/32/89/40/519328940.db2.gz YVZTWGJPRUEHLC-JOCHJYFZSA-N 0 0 435.474 4.080 50 30 IIEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000013656476 519747633 /nfs/dbraw/zinc/74/76/33/519747633.db2.gz IVYXEZKQXXMJBI-GXHLCREISA-N 0 0 430.840 4.153 50 30 IIEARN CC(C)c1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020827187 519866099 /nfs/dbraw/zinc/86/60/99/519866099.db2.gz KDTWIPNPROSDOL-UHFFFAOYSA-N 0 0 449.624 4.447 50 30 IIEARN CCCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O ZINC000097954751 520032089 /nfs/dbraw/zinc/03/20/89/520032089.db2.gz ZGLIZLOMAKQTEI-UHFFFAOYSA-N 0 0 437.588 4.498 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000097954838 520050323 /nfs/dbraw/zinc/05/03/23/520050323.db2.gz WVSCHYIDZDMDJQ-UHFFFAOYSA-N 0 0 437.588 4.416 50 30 IIEARN CCCCCCCCn1c(SCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000098003574 520051119 /nfs/dbraw/zinc/05/11/19/520051119.db2.gz PDMFGTQMNDXTLE-UHFFFAOYSA-N 0 0 432.565 4.226 50 30 biogenic IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000033936464 520211958 /nfs/dbraw/zinc/21/19/58/520211958.db2.gz QHGBBFNGJGFCPT-GAFLKWJRSA-N 0 0 449.906 4.045 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1ccco1 ZINC000013576320 520268979 /nfs/dbraw/zinc/26/89/79/520268979.db2.gz DJICSGXYKBHMPN-OAQYLSRUSA-N 0 0 426.476 4.476 50 30 IIEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1 ZINC000012418430 520316487 /nfs/dbraw/zinc/31/64/87/520316487.db2.gz YQTZOVDMVGWAKH-UHFFFAOYSA-N 0 0 430.508 4.273 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(OCC)c2O)C1=O ZINC000036257812 520534717 /nfs/dbraw/zinc/53/47/17/520534717.db2.gz HIUSWQMJHYRMIG-QGOAFFKASA-N 0 0 441.505 4.343 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036258032 520541157 /nfs/dbraw/zinc/54/11/57/520541157.db2.gz YPICHPFAEUVJBZ-QGOAFFKASA-N 0 0 441.505 4.256 50 30 IIEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H]1CCCc2ccccc21 ZINC000012700139 520651719 /nfs/dbraw/zinc/65/17/19/520651719.db2.gz QUFPWZDSRAPXBV-SFHVURJKSA-N 0 0 429.314 4.292 50 30 IIEARN CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000019315164 520816160 /nfs/dbraw/zinc/81/61/60/520816160.db2.gz HOOZNEUIJGXLML-IBGZPJMESA-N 0 0 448.313 4.097 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000002083606 520822319 /nfs/dbraw/zinc/82/23/19/520822319.db2.gz KTEGRANAJCFQMT-RUZDIDTESA-N 0 0 446.547 4.343 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 ZINC000000675135 520825044 /nfs/dbraw/zinc/82/50/44/520825044.db2.gz YZBNWSFABFKJIG-OXQOHEQNSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 ZINC000057999358 520859263 /nfs/dbraw/zinc/85/92/63/520859263.db2.gz VAWOQUKJBTZTGF-RSTPCFTMSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000078547241 520873901 /nfs/dbraw/zinc/87/39/01/520873901.db2.gz WXXSVOJCMYDBIX-JOCHJYFZSA-N 0 0 439.508 4.184 50 30 IIEARN CC1=NN(c2ccccc2)C(=O)C1=C(NNC(=S)Nc1ccccc1)c1ccccc1 ZINC000035622965 520897994 /nfs/dbraw/zinc/89/79/94/520897994.db2.gz ZYNZKQXPWWRSLX-OUJYPELJSA-N 0 0 427.533 4.416 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc(OC)ccc1OC ZINC000009560351 521277364 /nfs/dbraw/zinc/27/73/64/521277364.db2.gz ATUYKIWBFHZSES-YADARESESA-N 0 0 440.492 4.040 50 30 IIEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N\c3ccc(OC)cc3)S2)c1 ZINC000083305999 521395462 /nfs/dbraw/zinc/39/54/62/521395462.db2.gz CGFCSLZIAQNIDU-RSTPCFTMSA-N 0 0 427.526 4.074 50 30 IIEARN CCC(CC)C(=O)N=C(NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1 ZINC000016957074 521479234 /nfs/dbraw/zinc/47/92/34/521479234.db2.gz SPKPPRYQGOMNFA-UHFFFAOYSA-N 0 0 436.560 4.146 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCc1c(C)nn(C)c1C ZINC000032972338 521514555 /nfs/dbraw/zinc/51/45/55/521514555.db2.gz WPUOQQRILQNZGU-UHFFFAOYSA-N 0 0 439.947 4.487 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(OC)cc(OC)c2)c(C)n1 ZINC000032973087 521650857 /nfs/dbraw/zinc/65/08/57/521650857.db2.gz LPCLMJGWCYQICP-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2OC)c(C)n1 ZINC000032972968 521650954 /nfs/dbraw/zinc/65/09/54/521650954.db2.gz YJXAXSYFWLYFLL-UHFFFAOYSA-N 0 0 437.519 4.456 50 30 IIEARN COc1c2c(c(Br)c3c1C=C(C(=O)c1ccc(F)cc1)N(C)CC3)OCO2 ZINC000263587581 521883032 /nfs/dbraw/zinc/88/30/32/521883032.db2.gz IPHACIZFTHJBMS-UHFFFAOYSA-N 0 0 434.261 4.037 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000020624312 521966153 /nfs/dbraw/zinc/96/61/53/521966153.db2.gz UAOOACARZZJCKB-PFHZTYADSA-N 0 0 439.508 4.409 50 30 biogenic IIEARN COc1cc(C(=O)C=CNc2ccc(I)cc2)cc(OC)c1OC ZINC000000638007 522049947 /nfs/dbraw/zinc/04/99/47/522049947.db2.gz ALVAZBSDNXMCRN-CMDGGOBGSA-N 0 0 439.249 4.126 50 30 IIEARN COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002153597 522062282 /nfs/dbraw/zinc/06/22/82/522062282.db2.gz ULKGLODYHRGPCN-UHFFFAOYSA-N 0 0 427.309 4.279 50 30 IIEARN COC(=O)c1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000012364921 522170242 /nfs/dbraw/zinc/17/02/42/522170242.db2.gz JWZUKYIVAFRKAJ-ZLNRFVROSA-N 0 0 439.515 4.490 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)C[C@@H](NC(C)=O)c3cccs3)c2)c1 ZINC000022900085 522191320 /nfs/dbraw/zinc/19/13/20/522191320.db2.gz FJMUHVFGNYAZBZ-JOCHJYFZSA-N 0 0 446.528 4.141 50 30 IIEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002361536 522213718 /nfs/dbraw/zinc/21/37/18/522213718.db2.gz YAIAPYWVGYBSRY-HWDKICEFSA-N 0 0 425.496 4.059 50 30 IIEARN CN(CC(=O)/C=C1\N(C)c2ccccc2C1(C)C)CC(=O)Nc1ccccc1C(F)(F)F ZINC000032664752 522419108 /nfs/dbraw/zinc/41/91/08/522419108.db2.gz LWLMPZIWHMEBTH-BKUYFWCQSA-N 0 0 445.485 4.456 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+]2CCCC[C@@H]2C)C1=O ZINC000020611040 522817318 /nfs/dbraw/zinc/81/73/18/522817318.db2.gz RMZDVXXBJPMCSY-WQKDKYNYSA-N 0 0 439.508 4.409 50 30 biogenic IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000000847625 522883399 /nfs/dbraw/zinc/88/33/99/522883399.db2.gz MNAXFJBFQRHXEA-HOYKHHGWSA-N 0 0 433.504 4.238 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NC1(C#N)CCCCC1)CC2 ZINC000035414375 523042577 /nfs/dbraw/zinc/04/25/77/523042577.db2.gz SUCYWUHVSAARIF-QHCPKHFHSA-N 0 0 439.581 4.055 50 30 IIEARN COc1ccc(/C=C2\N=C(c3ccccc3)N(/N=C/c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001036478 523420089 /nfs/dbraw/zinc/42/00/89/523420089.db2.gz WFAWKVOVLXLAFH-LWBMWXGOSA-N 0 0 425.444 4.088 50 30 IIEARN COc1ccc(C=NN2C(=S)N=NC2c2ccco2)cc1COc1ccc(C#N)cc1 ZINC000002733720 523455059 /nfs/dbraw/zinc/45/50/59/523455059.db2.gz MLWPXGZZZLXIAH-ZMOGYAJESA-N 0 0 431.477 4.168 50 30 IIEARN COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 ZINC000013423903 523473328 /nfs/dbraw/zinc/47/33/28/523473328.db2.gz IUZIFNFBTXZVHV-VFOOBRQFSA-N 0 0 448.342 4.048 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000009861106 524107587 /nfs/dbraw/zinc/10/75/87/524107587.db2.gz SBIJMELSBZUWAB-JOCHJYFZSA-N 0 0 433.508 4.014 50 30 IIEARN COc1cccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267207 524187217 /nfs/dbraw/zinc/18/72/17/524187217.db2.gz WSEWRHAMOLPSPZ-RNODOKPDSA-N 0 0 436.443 4.205 50 30 IIEARN COc1ccc(N2C(=O)[C@@H](C)S/C2=N/S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000100975278 524394423 /nfs/dbraw/zinc/39/44/23/524394423.db2.gz KAMSXCUDWKCLMN-CTBAPTLKSA-N 0 0 426.519 4.062 50 30 IIEARN Cc1cc(C)nc(N=C(Nc2cccc(Cl)c2C)NS(=O)(=O)Cc2ccccc2)n1 ZINC000013482876 524577828 /nfs/dbraw/zinc/57/78/28/524577828.db2.gz XZSLRNGIQMRCGM-UHFFFAOYSA-N 0 0 443.960 4.465 50 30 IIEARN Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccncc1 ZINC000022116479 525026669 /nfs/dbraw/zinc/02/66/69/525026669.db2.gz DDSUOCSNHSNWEI-HXOBKFHXSA-N 0 0 434.569 4.173 50 30 IIEARN Cc1ccccc1COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1 ZINC000012463048 525173481 /nfs/dbraw/zinc/17/34/81/525173481.db2.gz BMCMTILMQSJYMK-UHFFFAOYSA-N 0 0 439.500 4.313 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5OC)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000009252881 525278677 /nfs/dbraw/zinc/27/86/77/525278677.db2.gz JPBLKDWZLDAXBY-NRFANRHFSA-N 0 0 442.475 4.196 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321488 525401163 /nfs/dbraw/zinc/40/11/63/525401163.db2.gz PEXZHTUQFSGMII-SPLOXXLWSA-N 0 0 448.479 4.075 50 30 IIEARN Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009410974 525680390 /nfs/dbraw/zinc/68/03/90/525680390.db2.gz YXEZZISPGISJKW-NSKAYECMSA-N 0 0 431.887 4.284 50 30 IIEARN COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)c1OC ZINC000054333098 525767723 /nfs/dbraw/zinc/76/77/23/525767723.db2.gz PWFGOLRTTFSBDQ-JJFYIABZSA-N 0 0 444.487 4.376 50 30 biogenic IIEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(C)cc4)CC3)o2)cc1 ZINC000021799539 525958429 /nfs/dbraw/zinc/95/84/29/525958429.db2.gz ULKORNNXJYCQGQ-FMIVXFBMSA-N 0 0 442.519 4.061 50 30 IIEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002255099 525966460 /nfs/dbraw/zinc/96/64/60/525966460.db2.gz TVVXMTSIRSQGPD-OCSSWDANSA-N 0 0 448.530 4.330 50 30 IIEARN C[C@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013059537 525993294 /nfs/dbraw/zinc/99/32/94/525993294.db2.gz XTGYHGQGXVFDPS-INIZCTEOSA-N 0 0 431.583 4.057 50 30 IIEARN C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N(CCC#N)c1ccccc1 ZINC000009254767 526008331 /nfs/dbraw/zinc/00/83/31/526008331.db2.gz NDWRLZKIVGODFN-KRWDZBQOSA-N 0 0 448.596 4.384 50 30 IIEARN N#C[C@@H](C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051104431 526489696 /nfs/dbraw/zinc/48/96/96/526489696.db2.gz ZKQOWLYMBHLYLI-QKQONQEDSA-N 0 0 448.548 4.017 50 30 IIEARN Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)cc1 ZINC000039517803 526521795 /nfs/dbraw/zinc/52/17/95/526521795.db2.gz UJNDXGFOKSHILV-LJQANCHMSA-N 0 0 447.491 4.363 50 30 IIEARN N#Cc1c(N)n[nH]c1CCCCCNc1nc(-c2cccnc2)nc2sc3c(c21)CCC3 ZINC000012627223 526526810 /nfs/dbraw/zinc/52/68/10/526526810.db2.gz KJGXCZIFNWJLFB-UHFFFAOYSA-N 0 0 444.568 4.244 50 30 IIEARN Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000008825867 526527480 /nfs/dbraw/zinc/52/74/80/526527480.db2.gz CVQRBWBNJSVNLZ-QGZVFWFLSA-N 0 0 441.553 4.472 50 30 IIEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(CC(=O)Nc3ccccc3)CC1)CCC2 ZINC000020589679 526531451 /nfs/dbraw/zinc/53/14/51/526531451.db2.gz GSSWIPDPUDNAJD-UHFFFAOYSA-N 0 0 427.508 4.112 50 30 IIEARN N#Cc1cccc(NC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)Nc3cccc(C#N)c3)C2)c1 ZINC000012564639 526720244 /nfs/dbraw/zinc/72/02/44/526720244.db2.gz GNBAPSOFABTQMN-WOJBJXKFSA-N 0 0 430.512 4.180 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NCc1ccncc1 ZINC000021722075 526827217 /nfs/dbraw/zinc/82/72/17/526827217.db2.gz CYFUMTVEHWXQHS-VWLOTQADSA-N 0 0 444.560 4.440 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102875023 526954384 /nfs/dbraw/zinc/95/43/84/526954384.db2.gz FEHYXQXNKJCZIQ-MOBKVPTQSA-N 0 0 428.444 4.259 50 30 IIEARN Cn1c(SCC(=N)NOC(=O)c2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000012369608 527079640 /nfs/dbraw/zinc/07/96/40/527079640.db2.gz FMGZAUYEMBLGRW-UHFFFAOYSA-N 0 0 429.571 4.062 50 30 IIEARN Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1cncc(C#Cc2ccccc2)c1 ZINC000001039820 527084324 /nfs/dbraw/zinc/08/43/24/527084324.db2.gz AWYFJXJHLXDBRD-UHFFFAOYSA-N 0 0 425.517 4.008 50 30 IIEARN Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc(OCc2c(F)cccc2Cl)cc1 ZINC000012956187 527547089 /nfs/dbraw/zinc/54/70/89/527547089.db2.gz OODALGXMGBVYRB-JQAMDZJQSA-N 0 0 440.784 4.098 50 30 IIEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(OC)c2)c1 ZINC000000702427 555543373 /nfs/dbraw/zinc/54/33/73/555543373.db2.gz YCOFZYIAUVQUFX-HSZRJFAPSA-N 0 0 444.487 4.267 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000000702957 555543632 /nfs/dbraw/zinc/54/36/32/555543632.db2.gz BDXGWVMVKARQNO-FQEVSTJZSA-N 0 0 433.489 4.359 50 30 IIEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000000980606 555593260 /nfs/dbraw/zinc/59/32/60/555593260.db2.gz QBCFYUJNGRUFMV-UHFFFAOYSA-N 0 0 431.419 4.314 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001018108 555603139 /nfs/dbraw/zinc/60/31/39/555603139.db2.gz JUSOLKQQOQJNJS-GAJHUEQPSA-N 0 0 448.475 4.138 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001118532 555635874 /nfs/dbraw/zinc/63/58/74/555635874.db2.gz QWMDKCDBIFSBFN-OAQYLSRUSA-N 0 0 448.431 4.365 50 30 IIEARN COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1 ZINC000001126716 555641323 /nfs/dbraw/zinc/64/13/23/555641323.db2.gz BFYRFRWEDXJKFR-QGZVFWFLSA-N 0 0 439.375 4.161 50 30 IIEARN Cc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1 ZINC000001127519 555642009 /nfs/dbraw/zinc/64/20/09/555642009.db2.gz IBGHHJGJVBAOEO-UHFFFAOYSA-N 0 0 433.485 4.038 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000001202408 555679108 /nfs/dbraw/zinc/67/91/08/555679108.db2.gz RNCSENFSUFCITN-UUOWRZLLSA-N 0 0 433.504 4.326 50 30 IIEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000001955041 555726600 /nfs/dbraw/zinc/72/66/00/555726600.db2.gz UKQOKNKGPFYGJU-XFKZWWPLSA-N 0 0 434.592 4.029 50 30 IIEARN CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1C ZINC000002096530 555742304 /nfs/dbraw/zinc/74/23/04/555742304.db2.gz QZFBTBAKYMTMPJ-UHFFFAOYSA-N 0 0 432.264 4.035 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000002775945 555817792 /nfs/dbraw/zinc/81/77/92/555817792.db2.gz LKJGQIREJLQUDC-MHECFPHRSA-N 0 0 435.495 4.377 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1 ZINC000002788698 555821333 /nfs/dbraw/zinc/82/13/33/555821333.db2.gz JHWUXJRPFXCSRL-ZHRRBRCNSA-N 0 0 441.524 4.438 50 30 IIEARN COc1cccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2cccc(OC)c2OC)c1OC ZINC000002236884 556061697 /nfs/dbraw/zinc/06/16/97/556061697.db2.gz NKUFQBFJFLJPCE-AQPAOHHBSA-N 0 0 447.491 4.322 50 30 IIEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000002729893 556133801 /nfs/dbraw/zinc/13/38/01/556133801.db2.gz IJWVOWBIMOVBKD-IBGZPJMESA-N 0 0 427.888 4.091 50 30 IIEARN COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000002786305 556138894 /nfs/dbraw/zinc/13/88/94/556138894.db2.gz QSDJNAYNFZGZFZ-AQPAOHHBSA-N 0 0 447.491 4.322 50 30 IIEARN COc1cc(/C=N/n2cnc3c(oc4nc(-c5ccccc5)cc(C)c43)c2=O)ccc1O ZINC000008382950 556158849 /nfs/dbraw/zinc/15/88/49/556158849.db2.gz ZYNJNWGJGNGLOB-RPPGKUMJSA-N 0 0 426.432 4.110 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000008396439 556163607 /nfs/dbraw/zinc/16/36/07/556163607.db2.gz YRAVOOMZTIGPCV-HXUWFJFHSA-N 0 0 441.553 4.146 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1 ZINC000008738925 556205469 /nfs/dbraw/zinc/20/54/69/556205469.db2.gz IEYWGVWGUVITNK-IBGZPJMESA-N 0 0 435.505 4.337 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000008741477 556207053 /nfs/dbraw/zinc/20/70/53/556207053.db2.gz NTBXLSZNHZFKRX-HXUWFJFHSA-N 0 0 449.850 4.422 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000008845742 556226788 /nfs/dbraw/zinc/22/67/88/556226788.db2.gz QLQSEHKLEYBYQE-ZUOKHONESA-N 0 0 448.500 4.258 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009311862 556280442 /nfs/dbraw/zinc/28/04/42/556280442.db2.gz VWHGEWTZRIWNMX-UPCLLVRISA-N 0 0 441.483 4.494 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000009375296 556286670 /nfs/dbraw/zinc/28/66/70/556286670.db2.gz FECRVGQGAATOQG-LJQANCHMSA-N 0 0 444.325 4.372 50 30 IIEARN CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559915 556298889 /nfs/dbraw/zinc/29/88/89/556298889.db2.gz TZYNTBBLWVLDEB-ICSRJNTNSA-N 0 0 435.520 4.497 50 30 IIEARN C=CCN(Cc1cccs1)C(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O ZINC000032744752 556304944 /nfs/dbraw/zinc/30/49/44/556304944.db2.gz GCPRBXSDDFWSFQ-UHFFFAOYSA-N 0 0 433.455 4.450 50 30 IIEARN Cc1cc(C)n(-c2nc(N=NCc3ccc([N+](=O)[O-])cc3)nc(Nc3ccc(C)cc3)n2)n1 ZINC000013961602 556349172 /nfs/dbraw/zinc/34/91/72/556349172.db2.gz NOMZPSHVPRVAGC-YDZHTSKRSA-N 0 0 443.471 4.080 50 30 IIEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(O)c(I)c1 ZINC000014011342 556355142 /nfs/dbraw/zinc/35/51/42/556355142.db2.gz LKUBQXGNDBJDKL-RIYZIHGNSA-N 0 0 440.237 4.028 50 30 IIEARN COc1cc(/C=N\NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1Cl ZINC000032577597 556404523 /nfs/dbraw/zinc/40/45/23/556404523.db2.gz GEDMDVXKRRTROF-CFRMEGHHSA-N 0 0 448.903 4.379 50 30 IIEARN N#C[C@H](c1nc2ccccc2nc1NCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032828682 556413260 /nfs/dbraw/zinc/41/32/60/556413260.db2.gz NCCOTKXPUDQJSH-JOCHJYFZSA-N 0 0 446.507 4.462 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 ZINC000032691597 556441068 /nfs/dbraw/zinc/44/10/68/556441068.db2.gz XEGPEDQDLCYPAG-UHFFFAOYSA-N 0 0 432.530 4.109 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccnc4)nn32)cc1OC ZINC000032906109 556551744 /nfs/dbraw/zinc/55/17/44/556551744.db2.gz XZAUUMYUNCJNQE-OAQYLSRUSA-N 0 0 431.496 4.015 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000033834325 556568369 /nfs/dbraw/zinc/56/83/69/556568369.db2.gz QIWZBLACHHEIOT-NGVQZCTJSA-N 0 0 445.943 4.295 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000033834327 556568730 /nfs/dbraw/zinc/56/87/30/556568730.db2.gz QIWZBLACHHEIOT-YNXJIDDESA-N 0 0 445.943 4.295 50 30 IIEARN Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1 ZINC000016048570 556580772 /nfs/dbraw/zinc/58/07/72/556580772.db2.gz CWURLAKKVCFLOV-UHFFFAOYSA-N 0 0 427.460 4.109 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1)Nc1cccc(Br)c1 ZINC000032972650 556591192 /nfs/dbraw/zinc/59/11/92/556591192.db2.gz WTOPSZYGBYJLJE-UHFFFAOYSA-N 0 0 440.345 4.198 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(F)c2)c(C)n1 ZINC000032973035 556592007 /nfs/dbraw/zinc/59/20/07/556592007.db2.gz NLQHRHOSGIQLCS-UHFFFAOYSA-N 0 0 436.535 4.205 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 ZINC000032973728 556595599 /nfs/dbraw/zinc/59/55/99/556595599.db2.gz ZAGKKBURBHIPOX-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN C=CCN1C(=O)/C(=C\c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000033706067 556622874 /nfs/dbraw/zinc/62/28/74/556622874.db2.gz RBSWHHVZYQJTBZ-CWOOXZEWSA-N 0 0 441.559 4.144 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016732407 556631704 /nfs/dbraw/zinc/63/17/04/556631704.db2.gz WPOPLVJMHBZLRU-RBBKRZOGSA-N 0 0 437.467 4.148 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648450 556639465 /nfs/dbraw/zinc/63/94/65/556639465.db2.gz BEYIFDFPCWWGHH-BXKMTCNYSA-N 0 0 441.487 4.381 50 30 IIEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc2c1OCO2 ZINC000409413534 556640736 /nfs/dbraw/zinc/64/07/36/556640736.db2.gz FVYAOHBOLDPCSA-DUPIZPNJSA-N 0 0 442.423 4.481 50 30 biogenic IIEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000017113154 556668075 /nfs/dbraw/zinc/66/80/75/556668075.db2.gz NWYOBVWZICOSTE-SFHVURJKSA-N 0 0 439.537 4.201 50 30 IIEARN C=CCO[C@@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@H](c2ccccc2)OC[C@@H]1OCC=C ZINC000299803750 556696984 /nfs/dbraw/zinc/69/69/84/556696984.db2.gz AOCWPOYVQKDAED-ZIPLCZFHSA-N 0 0 438.520 4.357 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(OC)c1 ZINC000013722989 556717304 /nfs/dbraw/zinc/71/73/04/556717304.db2.gz QSAGYMYQSZDDMU-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000019287939 556728528 /nfs/dbraw/zinc/72/85/28/556728528.db2.gz QZGOXYZDLRDGDS-SFHVURJKSA-N 0 0 434.330 4.379 50 30 IIEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 ZINC000003331973 556812433 /nfs/dbraw/zinc/81/24/33/556812433.db2.gz FVBCGDSHGNLHOQ-UHFFFAOYSA-N 0 0 436.961 4.258 50 30 IIEARN COc1cc([C@H]2c3c(C)nn(Cc4ccccc4)c3OC3=C2C(=O)CCC3)cc(OC)c1O ZINC000020085978 556979073 /nfs/dbraw/zinc/97/90/73/556979073.db2.gz MEWIEYJZJKSWJA-QHCPKHFHSA-N 0 0 446.503 4.494 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000046125545 557037870 /nfs/dbraw/zinc/03/78/70/557037870.db2.gz KFFMMVPGJDVQQB-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046131436 557039837 /nfs/dbraw/zinc/03/98/37/557039837.db2.gz LZQKXLYPHBGQIE-SFHVURJKSA-N 0 0 431.920 4.124 50 30 IIEARN N#Cc1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)sc2c1CCCC2 ZINC000017747581 557115509 /nfs/dbraw/zinc/11/55/09/557115509.db2.gz FWBAUIDWWDCHST-ZFJWPNLUSA-N 0 0 443.528 4.062 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008905033 557126493 /nfs/dbraw/zinc/12/64/93/557126493.db2.gz BRPRMOSTARAHRK-QUCCMNQESA-N 0 0 427.884 4.106 50 30 IIEARN COC(=O)c1ccc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1 ZINC000002995484 557134790 /nfs/dbraw/zinc/13/47/90/557134790.db2.gz ZLSYBXMQOFDIFT-ROTLSHHCSA-N 0 0 433.489 4.266 50 30 IIEARN C=CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100874304 557196745 /nfs/dbraw/zinc/19/67/45/557196745.db2.gz GRWINMXXJQWRLO-VZCXRCSSSA-N 0 0 433.327 4.410 50 30 IIEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc2c(c1)OCO2 ZINC000100938239 557202815 /nfs/dbraw/zinc/20/28/15/557202815.db2.gz XBGHSTMJOPFYBQ-LRWZUSMTSA-N 0 0 431.901 4.049 50 30 IIEARN N#Cc1c2c(sc1NC(=O)Cn1cnc3scc(-c4ccccc4)c3c1=O)CCC2 ZINC000000812698 557238012 /nfs/dbraw/zinc/23/80/12/557238012.db2.gz FZOITKOIYCJQHW-UHFFFAOYSA-N 0 0 432.530 4.186 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000026458996 557241640 /nfs/dbraw/zinc/24/16/40/557241640.db2.gz YPVPJNBPIKIVHB-OAQYLSRUSA-N 0 0 437.423 4.214 50 30 IIEARN COc1cccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000018195344 557247648 /nfs/dbraw/zinc/24/76/48/557247648.db2.gz HUGHUCLSMAHGEB-FQEVSTJZSA-N 0 0 445.519 4.383 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000018196985 557248751 /nfs/dbraw/zinc/24/87/51/557248751.db2.gz ALVPKSOFHAUAEJ-NYHFZMIOSA-N 0 0 436.899 4.364 50 30 IIEARN Nc1nc2n(n1)[C@@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200670 557249371 /nfs/dbraw/zinc/24/93/71/557249371.db2.gz VMLUUVSFVYVBSU-GTNSWQLSSA-N 0 0 447.442 4.236 50 30 IIEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(Cl)cc1 ZINC000100509902 557262919 /nfs/dbraw/zinc/26/29/19/557262919.db2.gz UZWSKQOUOUAMPZ-IMQYADFFSA-N 0 0 435.336 4.307 50 30 IIEARN O=C1C(=NN=c2[nH]ccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000100512760 557263385 /nfs/dbraw/zinc/26/33/85/557263385.db2.gz KYVZVVOQWWCVPP-HKOYGPOVSA-N 0 0 430.518 4.486 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000101288019 557268386 /nfs/dbraw/zinc/26/83/86/557268386.db2.gz MMICUZSCAIRXMP-AYWGPLOBSA-N 0 0 444.462 4.407 50 30 IIEARN O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(=O)[nH]c(SCc3ccccc3)nc1N2 ZINC000100821569 557276653 /nfs/dbraw/zinc/27/66/53/557276653.db2.gz MAEMWIQUPWMGJU-IBGZPJMESA-N 0 0 431.517 4.332 50 30 IIEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCCc1ccccc1 ZINC000101432946 557285440 /nfs/dbraw/zinc/28/54/40/557285440.db2.gz UVDRGENHBXSDDP-JOCHJYFZSA-N 0 0 431.621 4.017 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374277 557321405 /nfs/dbraw/zinc/32/14/05/557321405.db2.gz HXNLBWAWWLGNBM-HOGKFDNTSA-N 0 0 432.476 4.392 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000102484202 557330786 /nfs/dbraw/zinc/33/07/86/557330786.db2.gz KVDYULIWIVSNQL-AYWGPLOBSA-N 0 0 428.488 4.329 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1 ZINC000102533123 557343738 /nfs/dbraw/zinc/34/37/38/557343738.db2.gz XJQDQLROSDUFQM-MOBKVPTQSA-N 0 0 449.507 4.085 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102571128 557354751 /nfs/dbraw/zinc/35/47/51/557354751.db2.gz IHEZNHXLSMSYLI-HOGKFDNTSA-N 0 0 433.435 4.469 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102648823 557361379 /nfs/dbraw/zinc/36/13/79/557361379.db2.gz GOQSEFGMJBWLTD-SRUWONCDSA-N 0 0 435.520 4.419 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 ZINC000102704887 557366175 /nfs/dbraw/zinc/36/61/75/557366175.db2.gz XARVQHSLPNAWKZ-YDJIHCHBSA-N 0 0 429.538 4.159 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000102771220 557381573 /nfs/dbraw/zinc/38/15/73/557381573.db2.gz RQUDILXSBYUZPA-GOBYDPEUSA-N 0 0 440.499 4.069 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000102771219 557381672 /nfs/dbraw/zinc/38/16/72/557381672.db2.gz RQUDILXSBYUZPA-IYGWJSLMSA-N 0 0 440.499 4.069 50 30 IIEARN CCCCCCCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000102772899 557382026 /nfs/dbraw/zinc/38/20/26/557382026.db2.gz VLRGTEJDHNRFJV-UHFFFAOYSA-N 0 0 432.586 4.264 50 30 biogenic IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000102871197 557395831 /nfs/dbraw/zinc/39/58/31/557395831.db2.gz GNBBUTWJHHHHRR-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262261 557397030 /nfs/dbraw/zinc/39/70/30/557397030.db2.gz GCJOPHAXHGHMAZ-ZLNYZARCSA-N 0 0 425.407 4.435 50 30 IIEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N\c2cccc(C(F)(F)F)c2)S1 ZINC000100294588 557398344 /nfs/dbraw/zinc/39/83/44/557398344.db2.gz NFRBCGMNNCSQIX-UAFKWENTSA-N 0 0 437.443 4.304 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000100455434 557403912 /nfs/dbraw/zinc/40/39/12/557403912.db2.gz QRSMBLRLHMZWQA-ZHHPLPSFSA-N 0 0 444.487 4.029 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102869437 557405078 /nfs/dbraw/zinc/40/50/78/557405078.db2.gz AFWKJYSVECCZDY-JBCNATCCSA-N 0 0 430.416 4.364 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102931186 557412660 /nfs/dbraw/zinc/41/26/60/557412660.db2.gz PQAPUMFFVVDGFF-LFVOPCPISA-N 0 0 436.489 4.100 50 30 IIEARN COC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000103102155 557418550 /nfs/dbraw/zinc/41/85/50/557418550.db2.gz QSSPTIKHOSVVSI-SFQUDFHCSA-N 0 0 441.505 4.174 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100570216 557454518 /nfs/dbraw/zinc/45/45/18/557454518.db2.gz VYXFOPUVZOZUMW-LKGQYPBNSA-N 0 0 435.471 4.016 50 30 IIEARN C=CCN1C(=O)/C(=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)SC1=S ZINC000002961312 557658820 /nfs/dbraw/zinc/65/88/20/557658820.db2.gz MEMJUSKMPCFHGD-QGOAFFKASA-N 0 0 431.560 4.150 50 30 IIEARN N#Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O ZINC000024990452 557829987 /nfs/dbraw/zinc/82/99/87/557829987.db2.gz KFHXYQMRWNBUIV-UHFFFAOYSA-N 0 0 432.789 4.093 50 30 IIEARN COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001835832 562924778 /nfs/dbraw/zinc/92/47/78/562924778.db2.gz AGRJDWBLNSSGEW-OAQYLSRUSA-N 0 0 425.535 4.412 50 30 IIEARN COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)coc2c1 ZINC000003379661 562935068 /nfs/dbraw/zinc/93/50/68/562935068.db2.gz AYUGRVDJVGJBDL-CYBMUJFWSA-N 0 0 438.505 4.224 50 30 IIEARN Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)c1 ZINC000004301955 562943053 /nfs/dbraw/zinc/94/30/53/562943053.db2.gz RLMSKOKRNYGMRY-DHRITJCHSA-N 0 0 445.504 4.092 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000008741400 562963910 /nfs/dbraw/zinc/96/39/10/562963910.db2.gz QNPNZYIZUBBANC-FQEVSTJZSA-N 0 0 436.489 4.252 50 30 IIEARN O=[N+]([O-])c1cc(/C=N/c2cccc(I)n2)ccc1Br ZINC000001056121 568654092 /nfs/dbraw/zinc/65/40/92/568654092.db2.gz GJGPXLVOGCMKCI-VIZOYTHASA-N 0 0 432.015 4.108 50 30 IIEARN O=S(=O)(N=C(Nc1ccc(O)cc1)c1ccccc1)c1ccc(Br)cc1 ZINC000015223346 568732775 /nfs/dbraw/zinc/73/27/75/568732775.db2.gz PAOOPNLHJPOFFI-UHFFFAOYSA-N 0 0 431.311 4.402 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)c2c1 ZINC000044167666 568749450 /nfs/dbraw/zinc/74/94/50/568749450.db2.gz XRQIIARCDFHTIC-UHFFFAOYSA-N 0 0 430.508 4.369 50 30 IIEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)c1 ZINC000001270341 568775634 /nfs/dbraw/zinc/77/56/34/568775634.db2.gz YSRWSFVUHKKZLE-MZJWZYIUSA-N 0 0 436.475 4.315 50 30 IIEARN COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2C#N)cc1 ZINC000001404356 568786647 /nfs/dbraw/zinc/78/66/47/568786647.db2.gz FDZZKDVZDGLOIB-UHFFFAOYSA-N 0 0 426.881 4.305 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000001464357 568820017 /nfs/dbraw/zinc/82/00/17/568820017.db2.gz FUCHLZMUXPTVCQ-JOCHJYFZSA-N 0 0 430.460 4.190 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1O ZINC000001473644 568822074 /nfs/dbraw/zinc/82/20/74/568822074.db2.gz QLYKQFVGAXSKPX-DNTJNYDQSA-N 0 0 425.297 4.146 50 30 IIEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000001473655 568822102 /nfs/dbraw/zinc/82/21/02/568822102.db2.gz LFUUBHKMKKJUCU-UHFFFAOYSA-N 0 0 439.324 4.449 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)SC1=S ZINC000013943968 568824684 /nfs/dbraw/zinc/82/46/84/568824684.db2.gz ZGXVNTNXZOMUKI-AQTBWJFISA-N 0 0 431.560 4.150 50 30 IIEARN O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1Cc1ccc(C#CCO)s1 ZINC000015075907 568828124 /nfs/dbraw/zinc/82/81/24/568828124.db2.gz YTUXGWRPZHHVLF-HSZRJFAPSA-N 0 0 447.560 4.272 50 30 IIEARN C=CCOc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1 ZINC000002081110 568834545 /nfs/dbraw/zinc/83/45/45/568834545.db2.gz ZSXAYPGDNKXJEU-ATVHPVEESA-N 0 0 431.229 4.201 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 ZINC000002384416 568835011 /nfs/dbraw/zinc/83/50/11/568835011.db2.gz YBJASODLURSQQI-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1 ZINC000015786626 568836260 /nfs/dbraw/zinc/83/62/60/568836260.db2.gz JRAKJMCHQKYBQP-UHFFFAOYSA-N 0 0 428.536 4.218 50 30 IIEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@@H]2CC(=O)N(CC=C)C2)c(OC)c1 ZINC000006136399 568845253 /nfs/dbraw/zinc/84/52/53/568845253.db2.gz CPVOCRSANFGKQY-HXUWFJFHSA-N 0 0 431.536 4.354 50 30 IIEARN C=CCn1c(-c2ccoc2C)nn(CN2CCc3cc(OC)c(OC)cc3C2)c1=S ZINC000024765399 568860808 /nfs/dbraw/zinc/86/08/08/568860808.db2.gz QUFLCCNPUMYXAB-UHFFFAOYSA-N 0 0 426.542 4.202 50 30 IIEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc5c(c4)CCCC5)on3)cc21 ZINC000032593398 568866147 /nfs/dbraw/zinc/86/61/47/568866147.db2.gz DCGHEXRRSKSAEI-UHFFFAOYSA-N 0 0 429.476 4.384 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000006407844 568894302 /nfs/dbraw/zinc/89/43/02/568894302.db2.gz GRMPYKZYGGBWNI-QRQCRPRQSA-N 0 0 427.522 4.201 50 30 IIEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000006445640 568907444 /nfs/dbraw/zinc/90/74/44/568907444.db2.gz LBFUGDLQASROAT-AWEZNQCLSA-N 0 0 437.087 4.078 50 30 IIEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc21 ZINC000001872230 568917317 /nfs/dbraw/zinc/91/73/17/568917317.db2.gz RWCIFYLMVVQGPK-LQKURTRISA-N 0 0 444.539 4.455 50 30 IIEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(=O)n2cc(C)ccc2n1 ZINC000089286386 568918375 /nfs/dbraw/zinc/91/83/75/568918375.db2.gz PBGYXVGYBYPSDF-UHFFFAOYSA-N 0 0 447.564 4.214 50 30 IIEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000247702473 568918692 /nfs/dbraw/zinc/91/86/92/568918692.db2.gz AQULJRSRXRODPA-ZOJNDGCKSA-N 0 0 437.474 4.072 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 ZINC000252634245 568919875 /nfs/dbraw/zinc/91/98/75/568919875.db2.gz WLPQUXWWPXYFKN-MXVFCOJPSA-N 0 0 449.576 4.306 50 30 IIEARN COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)cc1 ZINC000064473773 568930523 /nfs/dbraw/zinc/93/05/23/568930523.db2.gz JVUYZTRAJHQDHS-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167209 568967638 /nfs/dbraw/zinc/96/76/38/568967638.db2.gz VMECUPVWLZMIMB-DEOSSOPVSA-N 0 0 429.501 4.049 50 30 IIEARN CCn1c2ccccc2c2cc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)ccc21 ZINC000036235200 568978842 /nfs/dbraw/zinc/97/88/42/568978842.db2.gz FQAKGIKBMNKGHU-UHFFFAOYSA-N 0 0 426.505 4.266 50 30 IIEARN N#Cc1ccc(C(=O)N2CCC(COc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000065179757 569113483 /nfs/dbraw/zinc/11/34/83/569113483.db2.gz GMRXGRPONMXUGU-UHFFFAOYSA-N 0 0 431.536 4.116 50 30 IIEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)C1 ZINC000065315514 569134108 /nfs/dbraw/zinc/13/41/08/569134108.db2.gz OLJVOXNTQAIWIM-IBGZPJMESA-N 0 0 449.555 4.494 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@@H]2CCCC[C@@H]2C)cc1 ZINC000007239049 569138391 /nfs/dbraw/zinc/13/83/91/569138391.db2.gz ZNTONAIWYRZXTQ-QFBILLFUSA-N 0 0 427.574 4.169 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC ZINC000170615241 569146596 /nfs/dbraw/zinc/14/65/96/569146596.db2.gz XHGTYVDXGACGAX-REWPJTCUSA-N 0 0 440.492 4.040 50 30 IIEARN COc1cc(C=Nc2sc(Cc3ccccc3)c(C)c2C(N)=O)c([N+](=O)[O-])cc1OC ZINC000252460201 569184464 /nfs/dbraw/zinc/18/44/64/569184464.db2.gz CNLFGZYXRZYTRS-UHFFFAOYSA-N 0 0 439.493 4.422 50 30 IIEARN CC(/C=C/c1ccccc1)=NNC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C ZINC000252594373 569192940 /nfs/dbraw/zinc/19/29/40/569192940.db2.gz BSDWPQGOMMDYPO-FDHJGHIXSA-N 0 0 429.611 4.452 50 30 IIEARN COc1ccc(C=NN2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc1Br ZINC000252615326 569197548 /nfs/dbraw/zinc/19/75/48/569197548.db2.gz JRERFUPTLZLBCI-UHFFFAOYSA-N 0 0 435.277 4.340 50 30 IIEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl ZINC000252622609 569201851 /nfs/dbraw/zinc/20/18/51/569201851.db2.gz NZBCWULUNISBIH-UHFFFAOYSA-N 0 0 445.328 4.378 50 30 IIEARN C=CCN=c1scc(-c2ccc(OC)cc2)n1NC(=O)c1ccc(Br)cc1 ZINC000252667898 569209665 /nfs/dbraw/zinc/20/96/65/569209665.db2.gz DNUYKEYYGSCEHT-UHFFFAOYSA-N 0 0 444.354 4.458 50 30 IIEARN COc1cc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027532628 569266853 /nfs/dbraw/zinc/26/68/53/569266853.db2.gz SAFLYJOILDOHPQ-QHCPKHFHSA-N 0 0 447.535 4.347 50 30 IIEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cccc(C#N)c1)n2CC ZINC000009057964 569293261 /nfs/dbraw/zinc/29/32/61/569293261.db2.gz CWYPLRMKJFMQDD-UHFFFAOYSA-N 0 0 428.583 4.251 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Cl ZINC000009158322 569293938 /nfs/dbraw/zinc/29/39/38/569293938.db2.gz VLLQKUDJHDZZSN-SGWCAAJKSA-N 0 0 445.910 4.106 50 30 IIEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@@H](c1ccco1)N1CCOCC1 ZINC000027795068 569299427 /nfs/dbraw/zinc/29/94/27/569299427.db2.gz KMMNMXJQAUVVBM-QFIPXVFZSA-N 0 0 428.492 4.369 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccccc1C#N)CC2 ZINC000012987312 569305814 /nfs/dbraw/zinc/30/58/14/569305814.db2.gz QGHWBWARAHSSJT-XMMPIXPASA-N 0 0 433.533 4.223 50 30 IIEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000070692129 569315587 /nfs/dbraw/zinc/31/55/87/569315587.db2.gz MGAZFFQYKGEHGK-JADCLZJHSA-N 0 0 446.584 4.386 50 30 biogenic IIEARN CC(C)[C@H]1[C@H](C(=O)N[C@H](C)Cn2ncc3ccccc3c2=O)CCN1C(=O)OC(C)(C)C ZINC000328593809 569317410 /nfs/dbraw/zinc/31/74/10/569317410.db2.gz LNUCBRHHZZNTOS-AHRSYUTCSA-N 0 0 442.560 4.023 50 30 IIEARN N#Cc1cc(S(=O)(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)ccc1Cl ZINC000328594214 569317653 /nfs/dbraw/zinc/31/76/53/569317653.db2.gz ZJUFOCARDDDNGD-CQSZACIVSA-N 0 0 433.942 4.196 50 30 IIEARN COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3c2N)cc1 ZINC000020130962 569335248 /nfs/dbraw/zinc/33/52/48/569335248.db2.gz CXUJXHVGTOHMIY-UHFFFAOYSA-N 0 0 430.489 4.248 50 30 IIEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc(F)cc1F ZINC000020131946 569335440 /nfs/dbraw/zinc/33/54/40/569335440.db2.gz BTBHVOYHRSSHPY-BKUYFWCQSA-N 0 0 426.444 4.451 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020308997 569359669 /nfs/dbraw/zinc/35/96/69/569359669.db2.gz MENDOWZVSBCBRO-LJQANCHMSA-N 0 0 449.334 4.229 50 30 IIEARN N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1NCCN1CCOCC1 ZINC000020358832 569361758 /nfs/dbraw/zinc/36/17/58/569361758.db2.gz PFOUOSFPRZRYNI-UHFFFAOYSA-N 0 0 438.915 4.190 50 30 IIEARN CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002621687 569411210 /nfs/dbraw/zinc/41/12/10/569411210.db2.gz LCVRDDZLVHABQW-UHFFFAOYSA-N 0 0 425.897 4.289 50 30 IIEARN COc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000002626288 569411798 /nfs/dbraw/zinc/41/17/98/569411798.db2.gz LKXVYSWGRBPLOA-ZDUSSCGKSA-N 0 0 439.566 4.065 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 ZINC000002636356 569412993 /nfs/dbraw/zinc/41/29/93/569412993.db2.gz GYMRFSSDIKLAGA-NRFANRHFSA-N 0 0 425.583 4.201 50 30 IIEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)NCCc1ccc(Cl)cc1Cl ZINC000002652167 569415002 /nfs/dbraw/zinc/41/50/02/569415002.db2.gz ZOCHTQJWNVODBA-UHFFFAOYSA-N 0 0 448.375 4.340 50 30 IIEARN CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OCC ZINC000003248301 569442812 /nfs/dbraw/zinc/44/28/12/569442812.db2.gz NOMQLFNHDFPJLE-UHFFFAOYSA-N 0 0 442.537 4.482 50 30 IIEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C ZINC000003315754 569445729 /nfs/dbraw/zinc/44/57/29/569445729.db2.gz JYJVIJMSQSKLJS-QZTJIDSGSA-N 0 0 428.602 4.487 50 30 IIEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccc(F)cc1 ZINC000003364762 569448109 /nfs/dbraw/zinc/44/81/09/569448109.db2.gz WPQUXKYKAUYQEV-UHFFFAOYSA-N 0 0 442.516 4.367 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1 ZINC000003392147 569449326 /nfs/dbraw/zinc/44/93/26/569449326.db2.gz FHCYBUHMGWGBKW-HSZRJFAPSA-N 0 0 434.569 4.093 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O ZINC000003470569 569452098 /nfs/dbraw/zinc/45/20/98/569452098.db2.gz RETXDJYDIYNHLO-CYBMUJFWSA-N 0 0 443.550 4.109 50 30 IIEARN N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1Cl ZINC000058278339 569452182 /nfs/dbraw/zinc/45/21/82/569452182.db2.gz NSPGITLZMGTZQT-SFHVURJKSA-N 0 0 428.901 4.178 50 30 IIEARN N#CC1(NC(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCCC2)CCCC1 ZINC000008000902 569462067 /nfs/dbraw/zinc/46/20/67/569462067.db2.gz AWLOPGKYMZLFJJ-UHFFFAOYSA-N 0 0 425.554 4.285 50 30 IIEARN C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 ZINC000008845288 569478772 /nfs/dbraw/zinc/47/87/72/569478772.db2.gz BQQXWKBYMJRMFU-XMMPIXPASA-N 0 0 433.508 4.319 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000008845845 569478906 /nfs/dbraw/zinc/47/89/06/569478906.db2.gz LTEONIDLDAZDQN-NYHFZMIOSA-N 0 0 430.460 4.085 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000008845813 569478965 /nfs/dbraw/zinc/47/89/65/569478965.db2.gz XPEPMRVOQTWOIK-RBZFPXEDSA-N 0 0 448.500 4.258 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000008856820 569479766 /nfs/dbraw/zinc/47/97/66/569479766.db2.gz YJRVYTFYWPFVFT-KMDXXIMOSA-N 0 0 438.480 4.002 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000008871382 569480772 /nfs/dbraw/zinc/48/07/72/569480772.db2.gz LFRQRKQTIRRNSW-HNNXBMFYSA-N 0 0 426.314 4.474 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008915087 569485504 /nfs/dbraw/zinc/48/55/04/569485504.db2.gz XFZHWTBZPWTJIA-HSZRJFAPSA-N 0 0 445.519 4.259 50 30 IIEARN COc1ccc(-c2nc(NCc3ccc(C[NH+]4CCCCC4)cc3)[n-]c(=O)c2C#N)cc1 ZINC000040130017 569490219 /nfs/dbraw/zinc/49/02/19/569490219.db2.gz DTEVHNXWARRVHR-UHFFFAOYSA-N 0 0 429.524 4.327 50 30 IIEARN CC(C)COc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cn1 ZINC000040140467 569491603 /nfs/dbraw/zinc/49/16/03/569491603.db2.gz GRXBXPGLBIMTSX-UHFFFAOYSA-N 0 0 425.539 4.384 50 30 IIEARN C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(C)c(C)c1)c1ccc(OC)c(OC)c1 ZINC000009201476 569511133 /nfs/dbraw/zinc/51/11/33/569511133.db2.gz RQBZTQVNCGCOND-UHFFFAOYSA-N 0 0 436.552 4.466 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009234762 569514000 /nfs/dbraw/zinc/51/40/00/569514000.db2.gz WTXCVDZJJLDEKA-QHCPKHFHSA-N 0 0 445.471 4.495 50 30 IIEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009242410 569514668 /nfs/dbraw/zinc/51/46/68/569514668.db2.gz FPVJQPKPKQFLCM-QHCPKHFHSA-N 0 0 444.487 4.355 50 30 IIEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2)n1 ZINC000009253040 569516158 /nfs/dbraw/zinc/51/61/58/569516158.db2.gz NDUHZIIEDUPSRZ-UHFFFAOYSA-N 0 0 440.551 4.334 50 30 IIEARN COc1cc(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(OC)cc1NC(=O)c1ccccc1 ZINC000009254282 569516287 /nfs/dbraw/zinc/51/62/87/569516287.db2.gz SRPQIBOOHIMORZ-MRXNPFEDSA-N 0 0 445.475 4.234 50 30 IIEARN COc1cc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c(OC)cc1NC(=O)c1ccccc1 ZINC000009254280 569516323 /nfs/dbraw/zinc/51/63/23/569516323.db2.gz SRPQIBOOHIMORZ-INIZCTEOSA-N 0 0 445.475 4.234 50 30 IIEARN N#CCN(C(=O)CSc1nccn1-c1ccc(Br)cc1)c1ccccc1 ZINC000009254667 569516413 /nfs/dbraw/zinc/51/64/13/569516413.db2.gz FPUDAMBXPLTYKJ-UHFFFAOYSA-N 0 0 427.327 4.284 50 30 IIEARN Fc1ccc(Br)cc1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000009292820 569520091 /nfs/dbraw/zinc/52/00/91/569520091.db2.gz HTEXXCKBGTWQES-UFFVCSGVSA-N 0 0 443.305 4.408 50 30 IIEARN C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(C2CCCCC2)C(=S)N1C ZINC000009296155 569520407 /nfs/dbraw/zinc/52/04/07/569520407.db2.gz HDSIVZFKRRPLQG-LGMDPLHJSA-N 0 0 433.371 4.194 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)c(C)c1 ZINC000009359105 569525678 /nfs/dbraw/zinc/52/56/78/569525678.db2.gz UWQGEZJBZCMTHT-QHCPKHFHSA-N 0 0 428.488 4.486 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000009358707 569525743 /nfs/dbraw/zinc/52/57/43/569525743.db2.gz MKRJZAJTMIZFQE-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1ccccc1 ZINC000009380250 569527862 /nfs/dbraw/zinc/52/78/62/569527862.db2.gz GPZUKTKRRWKKHB-PBTUDLSPSA-N 0 0 432.343 4.312 50 30 IIEARN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C/c5ccccc5)nn4cnc32)cc1 ZINC000009410248 569531333 /nfs/dbraw/zinc/53/13/33/569531333.db2.gz AZKLSTSOUNVANN-LGJNPRDNSA-N 0 0 426.480 4.244 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)cc1OC ZINC000009423018 569532942 /nfs/dbraw/zinc/53/29/42/569532942.db2.gz YMTNIEFCKDNMIT-FMCGGJTJSA-N 0 0 430.460 4.067 50 30 IIEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000009425595 569533180 /nfs/dbraw/zinc/53/31/80/569533180.db2.gz CNVFJLZCTUBRTC-PZLKWIMZSA-N 0 0 435.336 4.334 50 30 IIEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000009459341 569536826 /nfs/dbraw/zinc/53/68/26/569536826.db2.gz XEJNOXBSYQMWIE-WYMPLXKRSA-N 0 0 432.534 4.102 50 30 IIEARN Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1CCCCC1 ZINC000009631299 569553782 /nfs/dbraw/zinc/55/37/82/569553782.db2.gz ZMNWWQIOODGNRV-UHFFFAOYSA-N 0 0 432.933 4.339 50 30 IIEARN C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)OC)o3)c(OC)c2)SC1=S ZINC000009972926 569576376 /nfs/dbraw/zinc/57/63/76/569576376.db2.gz YYGCSKXCTPAFQQ-WOJGMQOQSA-N 0 0 445.518 4.041 50 30 IIEARN CCOC(=O)c1c(C)c(C)sc1/N=C1/S/C(=C/C(=O)OC)C(=O)N1c1ccccc1 ZINC000010381845 569581703 /nfs/dbraw/zinc/58/17/03/569581703.db2.gz UIUSDHBQLXMDJR-RIVKFTTDSA-N 0 0 444.534 4.366 50 30 IIEARN CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n3C)cc2C1 ZINC000010440157 569582196 /nfs/dbraw/zinc/58/21/96/569582196.db2.gz AFVGTNKCOSLVJQ-SZNDQCEHSA-N 0 0 431.631 4.205 50 30 IIEARN C=CCN(CC(=O)Nc1nc(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)C(C)C ZINC000036051360 569582784 /nfs/dbraw/zinc/58/27/84/569582784.db2.gz ZUXPUABMNQXQJG-UHFFFAOYSA-N 0 0 430.552 4.765 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)CC/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000004762398 132273660 /nfs/dbraw/zinc/27/36/60/132273660.db2.gz WELWAGUJQGEXFG-BLVCXSLXSA-N 0 0 430.548 4.190 50 30 IIEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346364 518311353 /nfs/dbraw/zinc/31/13/53/518311353.db2.gz SRNUYJKXGXBKMN-HSZRJFAPSA-N 0 0 449.526 4.087 50 30 IIEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)c1ccc(Cl)cc1 ZINC000016675637 518461542 /nfs/dbraw/zinc/46/15/42/518461542.db2.gz UZWSKQOUOUAMPZ-BRUSPLQXSA-N 0 0 435.336 4.307 50 30 IIEARN C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2cc(Br)ccc2oc1=O ZINC000027499322 518465612 /nfs/dbraw/zinc/46/56/12/518465612.db2.gz SQLPSYBWVCHJQC-DJKKODMXSA-N 0 0 447.201 4.208 50 30 IIEARN C=CCN(C(=O)CSc1nnnn1C1CCCC1)c1nc(-c2ccccc2)cs1 ZINC000012678598 518733230 /nfs/dbraw/zinc/73/32/30/518733230.db2.gz HYFOCZVUCMOSJW-UHFFFAOYSA-N 0 0 426.571 4.223 50 30 IIEARN C=CCN(C(=O)c1cccc(NC(=O)CCn2ccnc2)c1)c1nc2c(s1)CCCC2 ZINC000040157967 518738398 /nfs/dbraw/zinc/73/83/98/518738398.db2.gz MWCHLDAPUMKZLO-UHFFFAOYSA-N 0 0 435.553 4.080 50 30 IIEARN C=CCN(C(=O)c1ccc(F)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000036004994 518738447 /nfs/dbraw/zinc/73/84/47/518738447.db2.gz YLWBTYHIBMPXLL-QGZVFWFLSA-N 0 0 428.504 4.340 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)NC(C)C ZINC000036124087 518752238 /nfs/dbraw/zinc/75/22/38/518752238.db2.gz HUQSLDOVSUQTQR-FQEVSTJZSA-N 0 0 441.597 4.167 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)C1CC1 ZINC000036119288 518752820 /nfs/dbraw/zinc/75/28/20/518752820.db2.gz ZLSRVCCWNDYBMT-OAQYLSRUSA-N 0 0 438.593 4.294 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)C(C)C ZINC000036122138 518755639 /nfs/dbraw/zinc/75/56/39/518755639.db2.gz JTCBLXIORYXWNS-HXUWFJFHSA-N 0 0 426.582 4.232 50 30 IIEARN C=CCNC(=O)N1CCc2nc(N(C)Cc3ccccc3)nc(Oc3ccc(F)cc3)c2C1 ZINC000037580544 518905116 /nfs/dbraw/zinc/90/51/16/518905116.db2.gz ZURIWRUMUOPGFX-UHFFFAOYSA-N 0 0 447.514 4.298 50 30 IIEARN C=CCNC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc(O)cc1)CC2 ZINC000096915618 518925268 /nfs/dbraw/zinc/92/52/68/518925268.db2.gz FREPMSFXIZKXAN-XIGQLOAZSA-N 0 0 428.488 4.275 50 30 IIEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2 ZINC000037604103 518926473 /nfs/dbraw/zinc/92/64/73/518926473.db2.gz ISPINVVGEVRQMF-ZEQRLZLVSA-N 0 0 438.543 4.415 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1cccc(Br)c1 ZINC000002463579 518969775 /nfs/dbraw/zinc/96/97/75/518969775.db2.gz UNKXAEHZOKSKFE-GDBMZVCRSA-N 0 0 435.343 4.217 50 30 IIEARN CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)CCC#N)c2C1 ZINC000021227148 518979746 /nfs/dbraw/zinc/97/97/46/518979746.db2.gz CDEHBKOSWMTEKJ-SFHVURJKSA-N 0 0 446.551 4.199 50 30 IIEARN C=CCOC[C@H](O)CN(Cc1ccco1)Cc1c(-c2ccccc2)noc1N(CC)CC ZINC000036208304 518997015 /nfs/dbraw/zinc/99/70/15/518997015.db2.gz ADXGUACOANDCFF-OAQYLSRUSA-N 0 0 439.556 4.347 50 30 IIEARN C=CCOc1c(Br)cc(CN2CCC(O)(C(F)(F)F)CC2)cc1OCC ZINC000096003595 519001655 /nfs/dbraw/zinc/00/16/55/519001655.db2.gz ZNPGFNUQRLVUBD-UHFFFAOYSA-N 0 0 438.284 4.302 50 30 IIEARN C=CCOc1ccccc1CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccs1 ZINC000014165881 519068540 /nfs/dbraw/zinc/06/85/40/519068540.db2.gz FVHHPVFFUMFFOB-UHFFFAOYSA-N 0 0 443.546 4.480 50 30 IIEARN C=CCSc1ncc(Cl)c(C(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)n1 ZINC000021173376 519083390 /nfs/dbraw/zinc/08/33/90/519083390.db2.gz UJQAAGNBTBREMH-UHFFFAOYSA-N 0 0 439.946 4.410 50 30 IIEARN C=CCn1c(CNC(=O)c2c(OC)cccc2OC)nnc1SCc1cccc(C)c1 ZINC000012333523 519180787 /nfs/dbraw/zinc/18/07/87/519180787.db2.gz XAUNILDLFVOEIS-UHFFFAOYSA-N 0 0 438.553 4.012 50 30 IIEARN C=CCn1c(CNC(=O)c2cc(OC)cc(OC)c2)nnc1SCc1cccc(C)c1 ZINC000012191616 519180948 /nfs/dbraw/zinc/18/09/48/519180948.db2.gz WNSYGQAUTZMVJV-UHFFFAOYSA-N 0 0 438.553 4.012 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1OC ZINC000013072355 519209720 /nfs/dbraw/zinc/20/97/20/519209720.db2.gz YHBYVMVRUYHHOL-HXUWFJFHSA-N 0 0 434.565 4.426 50 30 IIEARN C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccc(Cl)cc1 ZINC000013074930 519244305 /nfs/dbraw/zinc/24/43/05/519244305.db2.gz KKFUBJSTQIMDMJ-UHFFFAOYSA-N 0 0 449.001 4.327 50 30 IIEARN C=CCn1c(SCc2nc(-c3ccsc3)no2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014249633 519247271 /nfs/dbraw/zinc/24/72/71/519247271.db2.gz QTCPDAAYEGVNRT-INIZCTEOSA-N 0 0 439.522 4.380 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(Cl)cc2)c1C ZINC000021807224 519270995 /nfs/dbraw/zinc/27/09/95/519270995.db2.gz TWDLFGDRQMPDBJ-UHFFFAOYSA-N 0 0 447.926 4.277 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4cccc(C)c4C)nc3c2[C@H]1c1ccco1 ZINC000009216116 519367944 /nfs/dbraw/zinc/36/79/44/519367944.db2.gz HBYBGCVUTYGXHU-NRFANRHFSA-N 0 0 430.464 4.300 50 30 IIEARN CC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000020893929 519369873 /nfs/dbraw/zinc/36/98/73/519369873.db2.gz KZPTWEXZEIDQON-UHFFFAOYSA-N 0 0 433.485 4.006 50 30 IIEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002337227 519661890 /nfs/dbraw/zinc/66/18/90/519661890.db2.gz PQQAPOQFKYTADC-UVHMKAGCSA-N 0 0 434.931 4.478 50 30 IIEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102374312 519781633 /nfs/dbraw/zinc/78/16/33/519781633.db2.gz AUICDDLFCGPXBJ-ZHHPLPSFSA-N 0 0 428.488 4.491 50 30 IIEARN CCCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000070687134 520033960 /nfs/dbraw/zinc/03/39/60/520033960.db2.gz UQZKJCKBZGDQHD-GKVSMKOHSA-N 0 0 438.572 4.069 50 30 biogenic IIEARN CCCCCCCCc1ccc(C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])cc1 ZINC000072400217 520049422 /nfs/dbraw/zinc/04/94/22/520049422.db2.gz AQVJFUZGGMXMED-UHFFFAOYSA-O 0 0 441.658 4.064 50 30 in-vitro IIEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000097954378 520071890 /nfs/dbraw/zinc/07/18/90/520071890.db2.gz BAANBUIKVXIEKS-QGZVFWFLSA-N 0 0 437.588 4.272 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1 ZINC000020595363 520208531 /nfs/dbraw/zinc/20/85/31/520208531.db2.gz DBNJYQVHSZBJRV-CYFREDJKSA-N 0 0 432.520 4.405 50 30 IIEARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000012140069 520429964 /nfs/dbraw/zinc/42/99/64/520429964.db2.gz WYYZGHZMVIFUKS-HNNXBMFYSA-N 0 0 445.610 4.417 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036301389 520535842 /nfs/dbraw/zinc/53/58/42/520535842.db2.gz ZZLCCOLZCYPAAA-XDHOZWIPSA-N 0 0 441.505 4.343 50 30 IIEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H]1CCCc2ccccc21 ZINC000012700136 520650569 /nfs/dbraw/zinc/65/05/69/520650569.db2.gz QUFPWZDSRAPXBV-GOSISDBHSA-N 0 0 429.314 4.292 50 30 IIEARN CC1=CC(=O)C2=C(C)C[C@H](OC(=O)c3ccccc3Br)[C@@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000012659724 520850544 /nfs/dbraw/zinc/85/05/44/520850544.db2.gz NLMRMQSEMQXYRV-DJKGFLTMSA-N 0 0 445.309 4.018 50 30 biogenic IIEARN CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-] ZINC000016692993 520902671 /nfs/dbraw/zinc/90/26/71/520902671.db2.gz UFFGDLPHPASWKF-LLVKDONJSA-N 0 0 444.538 4.178 50 30 IIEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009053916 521217077 /nfs/dbraw/zinc/21/70/77/521217077.db2.gz WOIIBKOHLPDNCL-SEAWGRMISA-N 0 0 430.840 4.153 50 30 IIEARN CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000012628498 521746937 /nfs/dbraw/zinc/74/69/37/521746937.db2.gz QLMZVHBHDJTYFX-IPQBESIJSA-N 0 0 445.972 4.049 50 30 IIEARN COC(=O)c1cc(/N=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C[C@H]4C)cc(C(=O)OC)c1 ZINC000012406366 521797893 /nfs/dbraw/zinc/79/78/93/521797893.db2.gz WFCIWQVDZLELGD-CIBKMTASSA-N 0 0 434.492 4.321 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCC3)C2=O)cc(OC)c1OC ZINC000020624443 521966662 /nfs/dbraw/zinc/96/66/62/521966662.db2.gz PUAHJUYQPGPVTR-ODLFYWEKSA-N 0 0 425.481 4.020 50 30 biogenic IIEARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)cc1O ZINC000012469231 521970635 /nfs/dbraw/zinc/97/06/35/521970635.db2.gz HGAOLVPJGRZCBR-IDUWFGFVSA-N 0 0 445.294 4.271 50 30 IIEARN COC(=O)c1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000009232705 522169356 /nfs/dbraw/zinc/16/93/56/522169356.db2.gz JWZUKYIVAFRKAJ-DNVJHFABSA-N 0 0 439.515 4.490 50 30 IIEARN CCc1nc2sc3c(c2c(N2CCN(C(=O)Nc4cccc(C#N)c4)CC2)n1)CCCC3 ZINC000035867196 522539760 /nfs/dbraw/zinc/53/97/60/522539760.db2.gz LEAKNPBXQHSDJJ-UHFFFAOYSA-N 0 0 446.580 4.358 50 30 IIEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)ccc1O ZINC000064874145 522956217 /nfs/dbraw/zinc/95/62/17/522956217.db2.gz JUQIPMGJLLJCOH-QHCPKHFHSA-N 0 0 444.491 4.180 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000018197199 523041937 /nfs/dbraw/zinc/04/19/37/523041937.db2.gz KDTYWGRLDHVTMP-JOCHJYFZSA-N 0 0 425.481 4.294 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4Cl)CC3=O)n2)cc1OC ZINC000013570427 523161854 /nfs/dbraw/zinc/16/18/54/523161854.db2.gz XNQQPNXFHPEZHJ-UHFFFAOYSA-N 0 0 427.913 4.197 50 30 IIEARN CCn1c2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2n(CC)c1=O ZINC000010059843 523259785 /nfs/dbraw/zinc/25/97/85/523259785.db2.gz LXSAMMKSHZLSIW-MZJWZYIUSA-N 0 0 438.491 4.280 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc(O)cc1 ZINC000013451525 523277947 /nfs/dbraw/zinc/27/79/47/523277947.db2.gz PDRCSSJFHPAZHX-QFIPXVFZSA-N 0 0 439.508 4.103 50 30 IIEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 ZINC000012418700 523408888 /nfs/dbraw/zinc/40/88/88/523408888.db2.gz NXACSOYFYKTTJQ-JXMROGBWSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c(OC)c1 ZINC000013730567 523421148 /nfs/dbraw/zinc/42/11/48/523421148.db2.gz RNIJILKIXCHHDZ-KSEXSDGBSA-N 0 0 430.460 4.067 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(F)cc2)c1C ZINC000032971606 523638599 /nfs/dbraw/zinc/63/85/99/523638599.db2.gz WYEUPEYLEVSPRU-UHFFFAOYSA-N 0 0 436.535 4.123 50 30 IIEARN CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C2(c3cccc(Cl)c3)CCC2)c1 ZINC000058407576 523786658 /nfs/dbraw/zinc/78/66/58/523786658.db2.gz JCMKFQBDEHDGPI-LKUDQCMESA-N 0 0 445.972 4.213 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 ZINC000102698825 523791208 /nfs/dbraw/zinc/79/12/08/523791208.db2.gz OKLOXHGTNCJUBS-ZHHPLPSFSA-N 0 0 447.487 4.235 50 30 IIEARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000008385481 523865766 /nfs/dbraw/zinc/86/57/66/523865766.db2.gz MGUIAECUWDCEMO-VXHUXDJESA-N 0 0 432.427 4.457 50 30 IIEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2ccc(Br)cc2)cc1 ZINC000013617225 524020525 /nfs/dbraw/zinc/02/05/25/524020525.db2.gz RVHLVLSDGMTVBY-GOLOZUJYSA-N 0 0 432.343 4.312 50 30 IIEARN Cc1cccc(NC2=NC(=O)SC2=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c1 ZINC000008763598 524156608 /nfs/dbraw/zinc/15/66/08/524156608.db2.gz XKOFRRYFMVWUJI-UNOMPAQXSA-N 0 0 439.518 4.430 50 30 IIEARN COc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000009215832 524329985 /nfs/dbraw/zinc/32/99/85/524329985.db2.gz RBTNPFFPNLZZCG-UHFFFAOYSA-N 0 0 442.523 4.024 50 30 biogenic IIEARN COc1ccc(NC(=O)CSc2nc(C)c(C(=O)Nc3ccccc3)cc2C#N)cc1 ZINC000008988206 524508053 /nfs/dbraw/zinc/50/80/53/524508053.db2.gz ZXXLRWTVLJEUCH-UHFFFAOYSA-N 0 0 432.505 4.253 50 30 IIEARN Cc1cc(C)nc(N=C(Nc2ccc(F)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)n1 ZINC000013483120 524574279 /nfs/dbraw/zinc/57/42/79/524574279.db2.gz BJQJLORUTVWWQO-UHFFFAOYSA-N 0 0 447.923 4.105 50 30 IIEARN COc1ccc(OC)c([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)c1 ZINC000064874224 524911667 /nfs/dbraw/zinc/91/16/67/524911667.db2.gz OXASIZLTQYLORI-QHCPKHFHSA-N 0 0 444.491 4.175 50 30 IIEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)nc1 ZINC000013319926 525020097 /nfs/dbraw/zinc/02/00/97/525020097.db2.gz IWYXTTONQQMKTI-QHCPKHFHSA-N 0 0 445.519 4.361 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000005918433 525215749 /nfs/dbraw/zinc/21/57/49/525215749.db2.gz VLIYKYQRZCSYSL-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN COc1ccc([C@@H]2C(=C(O)C(C)C)C(=O)C(=O)N2c2ccccc2OC)cc1OC(F)F ZINC000057878093 525216078 /nfs/dbraw/zinc/21/60/78/525216078.db2.gz OPLXJAOQYHCYIO-LJQANCHMSA-N 0 0 447.434 4.430 50 30 IIEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1OC ZINC000013568516 525237281 /nfs/dbraw/zinc/23/72/81/525237281.db2.gz HNKLLJOFKLPUCW-QUCCMNQESA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000626504 525388238 /nfs/dbraw/zinc/38/82/38/525388238.db2.gz QAONGQBMPBLOBC-DEOSSOPVSA-N 0 0 433.504 4.415 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009348152 525394321 /nfs/dbraw/zinc/39/43/21/525394321.db2.gz DFPUZKGIKMECOD-KOSHJBKYSA-N 0 0 430.508 4.328 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1 ZINC000004210548 525513936 /nfs/dbraw/zinc/51/39/36/525513936.db2.gz USDYDLNDYXSGDX-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN Cc1ccc(S(=O)(=O)OC2CC(C)(C)N(OC(=O)c3ccccc3)C(C)(C)C2)cc1 ZINC000012461879 525621097 /nfs/dbraw/zinc/62/10/97/525621097.db2.gz RPESLFOARRKSAI-UHFFFAOYSA-N 0 0 431.554 4.494 50 30 IIEARN COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)N(CCC#N)CCC#N)c1 ZINC000012603416 525741389 /nfs/dbraw/zinc/74/13/89/525741389.db2.gz ZSZKQBQBZBDZOU-UHFFFAOYSA-N 0 0 445.548 4.296 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1OC ZINC000002400140 525767602 /nfs/dbraw/zinc/76/76/02/525767602.db2.gz HIFFIQGVOJDENT-MTJSOVHGSA-N 0 0 447.399 4.447 50 30 IIEARN COc1cccc(C(=O)Cc2nc3ccc(C(=O)NCc4ccc(C)cc4)cc3[nH]c2=O)c1 ZINC000013363975 525779384 /nfs/dbraw/zinc/77/93/84/525779384.db2.gz GMVVAIBEQSUAAD-UCQKPKSFSA-N 0 0 441.487 4.064 50 30 IIEARN Cc1ccc([C@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2ccccc2)cc1C ZINC000013011989 525968339 /nfs/dbraw/zinc/96/83/39/525968339.db2.gz IHGVZJOCNFKHLT-XMMPIXPASA-N 0 0 447.560 4.015 50 30 IIEARN COc1cccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973543 526136401 /nfs/dbraw/zinc/13/64/01/526136401.db2.gz TUJGYVNHHZPUQV-UHFFFAOYSA-N 0 0 433.556 4.103 50 30 IIEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000009089035 526268520 /nfs/dbraw/zinc/26/85/20/526268520.db2.gz CCOXEUYHIKQTTB-HKUYNNGSSA-N 0 0 442.309 4.206 50 30 IIEARN N#CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)CCCC1 ZINC000012903686 526437430 /nfs/dbraw/zinc/43/74/30/526437430.db2.gz VAZUKJDDHIHCCT-UHFFFAOYSA-N 0 0 446.536 4.112 50 30 IIEARN N#CC1(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)CCCC1 ZINC000013114360 526437620 /nfs/dbraw/zinc/43/76/20/526437620.db2.gz UALDDTBFDQOAKX-UHFFFAOYSA-N 0 0 449.555 4.372 50 30 IIEARN N#CCCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1 ZINC000095953439 526463797 /nfs/dbraw/zinc/46/37/97/526463797.db2.gz FKVRECUMEDSMMM-UHFFFAOYSA-N 0 0 429.567 4.166 50 30 IIEARN N#CCN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccc(Cl)cc4)cnn32)CC1 ZINC000013573935 526472307 /nfs/dbraw/zinc/47/23/07/526472307.db2.gz GCRWWCRTBCSAAV-UHFFFAOYSA-N 0 0 428.927 4.362 50 30 IIEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000013688465 526484336 /nfs/dbraw/zinc/48/43/36/526484336.db2.gz ZDXLPPAAHYXDHQ-JOCHJYFZSA-N 0 0 430.508 4.323 50 30 IIEARN N#C[C@@H](C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2n1 ZINC000040150591 526489624 /nfs/dbraw/zinc/48/96/24/526489624.db2.gz HOWROCJUUVKKKX-JOCHJYFZSA-N 0 0 447.560 4.218 50 30 IIEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012527034 526576816 /nfs/dbraw/zinc/57/68/16/526576816.db2.gz KSHPXAZTZFZUFG-UHFFFAOYSA-N 0 0 425.798 4.250 50 30 IIEARN N#Cc1ccccc1COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000012811113 526737477 /nfs/dbraw/zinc/73/74/77/526737477.db2.gz ONFXVTIEHWTYGK-UHFFFAOYSA-N 0 0 446.484 4.375 50 30 IIEARN Cc1occc1-c1nnc(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)n1C ZINC000032865378 526798986 /nfs/dbraw/zinc/79/89/86/526798986.db2.gz JUHGXIDEGKCTCP-INIZCTEOSA-N 0 0 435.534 4.476 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)Nc1ccc(Cl)c(Cl)c1 ZINC000013164427 527370182 /nfs/dbraw/zinc/37/01/82/527370182.db2.gz SSWFZZNYGPDQRJ-UHFFFAOYSA-N 0 0 427.313 4.108 50 30 IIEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccccc1I ZINC000024506700 527545595 /nfs/dbraw/zinc/54/55/95/527545595.db2.gz YJLBMFWKVKGDJV-UHFFFAOYSA-N 0 0 429.179 4.092 50 30 IIEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@@H]1CCCCN21 ZINC000013015619 527552903 /nfs/dbraw/zinc/55/29/03/527552903.db2.gz YMNHSGMLOJCUGP-BKMJKUGQSA-N 0 0 436.519 4.206 50 30 IIEARN O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccncc2)o1)c1ccccc1 ZINC000100706731 527593030 /nfs/dbraw/zinc/59/30/30/527593030.db2.gz OSUVKSBTSHAUBG-LKUDQCMESA-N 0 0 446.448 4.440 50 30 IIEARN O=C(C=Cc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000096117714 527657366 /nfs/dbraw/zinc/65/73/66/527657366.db2.gz DJTBUKALWODYGP-JYRVWZFOSA-N 0 0 431.945 4.243 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccncc2)cc1 ZINC000000702370 555542946 /nfs/dbraw/zinc/54/29/46/555542946.db2.gz DUBCDCZIAMDGSD-QHCPKHFHSA-N 0 0 428.488 4.301 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(C)cc2c1=O ZINC000000815917 555562450 /nfs/dbraw/zinc/56/24/50/555562450.db2.gz JUWZJVWFLLJXOW-ZGFCVWDJSA-N 0 0 444.487 4.332 50 30 IIEARN Cc1ccc(C(=O)Oc2ccc([C@@H]3C4C(=O)CC(C)(C)CC4=Nc4ncnn43)cc2)cc1 ZINC000001108655 555630243 /nfs/dbraw/zinc/63/02/43/555630243.db2.gz QVLDFZGQHOSFJK-JOCHJYFZSA-N 0 0 428.492 4.464 50 30 IIEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 ZINC000001118084 555635565 /nfs/dbraw/zinc/63/55/65/555635565.db2.gz URIYSWFVUXATIM-YVEFUNNKSA-N 0 0 439.537 4.012 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000001154553 555658154 /nfs/dbraw/zinc/65/81/54/555658154.db2.gz VAPUTWYEIUWWGL-QFIPXVFZSA-N 0 0 444.487 4.186 50 30 IIEARN Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccccc1I)CCCC3 ZINC000001881650 555722284 /nfs/dbraw/zinc/72/22/84/555722284.db2.gz QXJKVBQBZUTOLW-KEBDBYFISA-N 0 0 449.317 4.132 50 30 IIEARN COc1ccccc1C(=O)NC(NNc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000002050391 555728745 /nfs/dbraw/zinc/72/87/45/555728745.db2.gz QDLIULHXFPLZKZ-UHFFFAOYSA-N 0 0 425.304 4.002 50 30 IIEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002055257 555730348 /nfs/dbraw/zinc/73/03/48/555730348.db2.gz QQVYUFCEZKUJJJ-NRFANRHFSA-N 0 0 443.540 4.414 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002082450 555738683 /nfs/dbraw/zinc/73/86/83/555738683.db2.gz RIXYSWWBCWTHOH-HSZRJFAPSA-N 0 0 448.475 4.185 50 30 IIEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000002494957 555784200 /nfs/dbraw/zinc/78/42/00/555784200.db2.gz JFGYCFHDVOMGFZ-HXUWFJFHSA-N 0 0 438.325 4.451 50 30 IIEARN Cc1ccccc1C(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002519914 555785535 /nfs/dbraw/zinc/78/55/35/555785535.db2.gz UAHKHWSUZJQIBQ-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000002775944 555817760 /nfs/dbraw/zinc/81/77/60/555817760.db2.gz LKJGQIREJLQUDC-KOSHJBKYSA-N 0 0 435.495 4.377 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002775660 555817774 /nfs/dbraw/zinc/81/77/74/555817774.db2.gz MESOKHLKCBBNCO-NRFANRHFSA-N 0 0 442.512 4.169 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)cc1 ZINC000002788505 555821314 /nfs/dbraw/zinc/82/13/14/555821314.db2.gz VXXPITOKIIXKOI-AOMKIAJQSA-N 0 0 439.533 4.005 50 30 IIEARN Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000034896737 555927836 /nfs/dbraw/zinc/92/78/36/555927836.db2.gz AQKGHCOXIZOCTD-UHFFFAOYSA-N 0 0 440.551 4.218 50 30 IIEARN CCC(CC)C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000034915499 555930314 /nfs/dbraw/zinc/93/03/14/555930314.db2.gz UIIVQXOYTGFOLA-AREMUKBSSA-N 0 0 449.595 4.405 50 30 IIEARN COc1ccc(OC)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000006136481 556077043 /nfs/dbraw/zinc/07/70/43/556077043.db2.gz DGGBXIATABEYST-LFVJCYFKSA-N 0 0 433.516 4.069 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC ZINC000006137224 556077083 /nfs/dbraw/zinc/07/70/83/556077083.db2.gz VQIIXDXTLNMYRR-HSZRJFAPSA-N 0 0 448.519 4.319 50 30 IIEARN C=CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCOC)cc1OC ZINC000002703633 556123059 /nfs/dbraw/zinc/12/30/59/556123059.db2.gz PPFPAYOKUVLVKR-QHCPKHFHSA-N 0 0 449.503 4.175 50 30 IIEARN CCOC(=O)c1sc(NC=CC(=O)c2cccc(OC(F)F)c2)c(C(=O)OC)c1C ZINC000002793214 556144596 /nfs/dbraw/zinc/14/45/96/556144596.db2.gz NUNTWRHVTWCMLR-CMDGGOBGSA-N 0 0 439.436 4.430 50 30 IIEARN COc1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2O)cc1 ZINC000008397948 556164546 /nfs/dbraw/zinc/16/45/46/556164546.db2.gz SHRVGFCWYAYFEV-QPJJXVBHSA-N 0 0 440.087 4.182 50 30 IIEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000008413140 556167419 /nfs/dbraw/zinc/16/74/19/556167419.db2.gz IFQDAOJZSOAATP-QFIPXVFZSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c(OC)c1 ZINC000008427456 556169761 /nfs/dbraw/zinc/16/97/61/556169761.db2.gz HCFUQOKZWLXSQQ-LFVJCYFKSA-N 0 0 433.516 4.069 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000008741478 556206967 /nfs/dbraw/zinc/20/69/67/556206967.db2.gz NTBXLSZNHZFKRX-FQEVSTJZSA-N 0 0 449.850 4.422 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000008743854 556208031 /nfs/dbraw/zinc/20/80/31/556208031.db2.gz LILDGWPPVPTUFT-HSZRJFAPSA-N 0 0 445.519 4.339 50 30 IIEARN COc1ccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2O)cc1 ZINC000097474770 556216734 /nfs/dbraw/zinc/21/67/34/556216734.db2.gz SHRVGFCWYAYFEV-DAXSKMNVSA-N 0 0 440.087 4.182 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000008996511 556239939 /nfs/dbraw/zinc/23/99/39/556239939.db2.gz FZKGSOYTPBXNSO-QFIPXVFZSA-N 0 0 429.476 4.042 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000009086363 556245524 /nfs/dbraw/zinc/24/55/24/556245524.db2.gz WOZWKPAOZOOGLO-HXUWFJFHSA-N 0 0 429.900 4.272 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009239776 556266385 /nfs/dbraw/zinc/26/63/85/556266385.db2.gz IILBZLDJNDEILP-LJQANCHMSA-N 0 0 436.489 4.333 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009271426 556270923 /nfs/dbraw/zinc/27/09/23/556270923.db2.gz CCVDKPPJTGRPFQ-JOCHJYFZSA-N 0 0 448.475 4.169 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000009359299 556285370 /nfs/dbraw/zinc/28/53/70/556285370.db2.gz VPKCAKFTJDPKKF-QFIPXVFZSA-N 0 0 429.476 4.044 50 30 IIEARN Cc1cc(C)nc(NC(=NC(=O)c2ccco2)NCCc2c[nH]c3ccc(Cl)cc23)n1 ZINC000014671549 556431331 /nfs/dbraw/zinc/43/13/31/556431331.db2.gz AQRXKQNMOFRSCL-UHFFFAOYSA-N 0 0 436.903 4.262 50 30 IIEARN Cc1cccc(C(=O)N=C(NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)c1 ZINC000014730270 556436205 /nfs/dbraw/zinc/43/62/05/556436205.db2.gz DKAWDHARVPBOJG-UHFFFAOYSA-N 0 0 444.514 4.463 50 30 IIEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)CCC(=O)c2ccc3c(c2)CCC3)cc1 ZINC000032867230 556452187 /nfs/dbraw/zinc/45/21/87/556452187.db2.gz XFNIRLZEUODONS-UHFFFAOYSA-N 0 0 448.519 4.027 50 30 IIEARN C=CCn1c(SCCC(=O)N2CCc3ccccc32)nc2sc(C)c(C)c2c1=O ZINC000032871031 556471990 /nfs/dbraw/zinc/47/19/90/556471990.db2.gz BKCFCCGIEZFURH-UHFFFAOYSA-N 0 0 425.579 4.332 50 30 IIEARN CCOC(=O)[C@H]1CC(N=Nc2ccccc2)[C@@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000015218645 556511679 /nfs/dbraw/zinc/51/16/79/556511679.db2.gz LUZLKCUFEJJPFR-YACPXZCTSA-N 0 0 436.512 4.075 50 30 IIEARN O=C(CSc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034878636 556585380 /nfs/dbraw/zinc/58/53/80/556585380.db2.gz VIFLFGMYESWCNK-UHFFFAOYSA-N 0 0 439.562 4.041 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cccc(C)c2)c1C ZINC000032971730 556589583 /nfs/dbraw/zinc/58/95/83/556589583.db2.gz OZMBMGMDLKKPTO-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN CSc1cccc(NC(=NC(=O)c2ccccc2F)NCc2c(C)nn(C)c2C)c1 ZINC000032972426 556590561 /nfs/dbraw/zinc/59/05/61/556590561.db2.gz SNIXZOGYCZPAAM-UHFFFAOYSA-N 0 0 425.533 4.296 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(F)c(F)c2)Nc2cccc(OC)c2)c1C ZINC000032971994 556590586 /nfs/dbraw/zinc/59/05/86/556590586.db2.gz YWNAPCTXJOWNND-UHFFFAOYSA-N 0 0 441.482 4.205 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000016247073 556593961 /nfs/dbraw/zinc/59/39/61/556593961.db2.gz FSCBCPLIORIVAR-UNMCSNQZSA-N 0 0 439.483 4.372 50 30 IIEARN COc1cc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000016286530 556597657 /nfs/dbraw/zinc/59/76/57/556597657.db2.gz WXILBAYRUZTJSO-HNNXBMFYSA-N 0 0 443.525 4.071 50 30 IIEARN CCOc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000032985466 556605095 /nfs/dbraw/zinc/60/50/95/556605095.db2.gz SGUUYSOQXCGSPR-QGZVFWFLSA-N 0 0 444.487 4.038 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000100556085 556618840 /nfs/dbraw/zinc/61/88/40/556618840.db2.gz XJSQYBFTSRJNRL-NMSSPVSYSA-N 0 0 444.462 4.166 50 30 IIEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 ZINC000016675756 556622385 /nfs/dbraw/zinc/62/23/85/556622385.db2.gz ACGYUVHJNLYJQM-IMQYADFFSA-N 0 0 435.336 4.307 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016732432 556631933 /nfs/dbraw/zinc/63/19/33/556631933.db2.gz IGIGQNBCJLEKIC-JTHBVZDNSA-N 0 0 433.504 4.317 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000016732421 556631963 /nfs/dbraw/zinc/63/19/63/556631963.db2.gz HFWSAIXKTRYCIK-AVRDEDQJSA-N 0 0 437.467 4.148 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000018202241 556686549 /nfs/dbraw/zinc/68/65/49/556686549.db2.gz IBBKXYUYBVMDRX-JOCHJYFZSA-N 0 0 439.508 4.017 50 30 IIEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)C(=Nc3ccc(OC)cc3)S2)c1 ZINC000252596049 556692303 /nfs/dbraw/zinc/69/23/03/556692303.db2.gz CGFCSLZIAQNIDU-LJQANCHMSA-N 0 0 427.526 4.074 50 30 IIEARN N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCCCCC1 ZINC000013777510 556731313 /nfs/dbraw/zinc/73/13/13/556731313.db2.gz DRZKCMFJUIORBL-GZTJUZNOSA-N 0 0 442.541 4.467 50 30 IIEARN COc1ccc(CCNC(=NC(=S)Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000014157020 556751517 /nfs/dbraw/zinc/75/15/17/556751517.db2.gz FQVBCLYGABTUPV-UHFFFAOYSA-N 0 0 434.569 4.099 50 30 IIEARN Cc1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1[N+](=O)[O-] ZINC000001866178 556798831 /nfs/dbraw/zinc/79/88/31/556798831.db2.gz KVJSCCMXVDGMQP-LBPRGKRZSA-N 0 0 426.191 4.036 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000019762599 556907100 /nfs/dbraw/zinc/90/71/00/556907100.db2.gz XUKJXWYKVHYQPH-DEOSSOPVSA-N 0 0 449.503 4.121 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000019790784 556914861 /nfs/dbraw/zinc/91/48/61/556914861.db2.gz WWRPFAJZFVCPJI-XMMPIXPASA-N 0 0 433.504 4.415 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019855094 556931130 /nfs/dbraw/zinc/93/11/30/556931130.db2.gz SSXCLMWWITYXMJ-XMMPIXPASA-N 0 0 433.504 4.415 50 30 IIEARN Cn1c(SCC(=O)Nc2ccccc2C#N)nc2c(-c3ccccc3)csc2c1=O ZINC000023126904 557006708 /nfs/dbraw/zinc/00/67/08/557006708.db2.gz FYUWYGKUYLQVDO-UHFFFAOYSA-N 0 0 432.530 4.264 50 30 IIEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F)c1ccc2c(c1)OCO2 ZINC000032943422 557018479 /nfs/dbraw/zinc/01/84/79/557018479.db2.gz XCHLMRRHYMXMHQ-UHFFFAOYSA-N 0 0 444.466 4.476 50 30 IIEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(Cc3ccccc3F)CC2)c1 ZINC000046021879 557021346 /nfs/dbraw/zinc/02/13/46/557021346.db2.gz BSOOVJJBRLCUHZ-UHFFFAOYSA-N 0 0 446.526 4.119 50 30 IIEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2cc(C)cc(C)c2)cc(OC)c1OC ZINC000046128071 557039081 /nfs/dbraw/zinc/03/90/81/557039081.db2.gz GRBQGNVOOXGMKH-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Cl)c2C)c1 ZINC000046129982 557039546 /nfs/dbraw/zinc/03/95/46/557039546.db2.gz JMFZEVAUVMIRCA-MRXNPFEDSA-N 0 0 431.920 4.043 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)sc2C1 ZINC000017307879 557053840 /nfs/dbraw/zinc/05/38/40/557053840.db2.gz RBMWWRGGIGRHGI-HOTGVXAUSA-N 0 0 429.611 4.426 50 30 IIEARN NC(=NOCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(N2CCCCC2)nc1 ZINC000048324575 557065337 /nfs/dbraw/zinc/06/53/37/557065337.db2.gz HZFVZCGZKNMDKT-UHFFFAOYSA-N 0 0 429.524 4.015 50 30 IIEARN C=CCn1c(SCC(=O)N(C)Cc2ccsc2)nc2sc3c(c2c1=O)CCCC3 ZINC000011299119 557081223 /nfs/dbraw/zinc/08/12/23/557081223.db2.gz WJNVOKRWVZCEDG-UHFFFAOYSA-N 0 0 445.635 4.335 50 30 IIEARN CSc1cccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)c1 ZINC000049420949 557107499 /nfs/dbraw/zinc/10/74/99/557107499.db2.gz CFJDARGIJKADLA-UHFFFAOYSA-N 0 0 436.518 4.138 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCC3 ZINC000003267042 557126682 /nfs/dbraw/zinc/12/66/82/557126682.db2.gz YISLRXRPRLSOIL-UHFFFAOYSA-N 0 0 425.579 4.480 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 ZINC000017918471 557128624 /nfs/dbraw/zinc/12/86/24/557128624.db2.gz OQFXPWWGOKBFJV-APPAOHSRSA-N 0 0 439.537 4.070 50 30 IIEARN COC(=O)c1ccc(Cl)cc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2 ZINC000000664232 557131839 /nfs/dbraw/zinc/13/18/39/557131839.db2.gz LJDWFPVRHNKBIJ-UHFFFAOYSA-N 0 0 429.929 4.393 50 30 IIEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCSc2ccc(Cl)cc21 ZINC000024913819 557217376 /nfs/dbraw/zinc/21/73/76/557217376.db2.gz XHSXYPCMVAGKRX-SFHVURJKSA-N 0 0 425.945 4.157 50 30 IIEARN C=CCNc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)s1 ZINC000011394109 557228738 /nfs/dbraw/zinc/22/87/38/557228738.db2.gz PMUBCSFLLRQQFJ-UHFFFAOYSA-N 0 0 428.587 4.350 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1OC ZINC000604404808 557247870 /nfs/dbraw/zinc/24/78/70/557247870.db2.gz GOQQBYGRCBTMND-DSDJNCIMSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2cccc(Br)c2)no1 ZINC000101100261 557255194 /nfs/dbraw/zinc/25/51/94/557255194.db2.gz DYDFVYQDESNHMH-UYTDBDHRSA-N 0 0 445.294 4.433 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000011018936 557257290 /nfs/dbraw/zinc/25/72/90/557257290.db2.gz ATJBFUNWYVLXRK-UHFFFAOYSA-N 0 0 425.941 4.332 50 30 IIEARN O=C1C(=NN=c2[nH]c3ccccc3s2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000100555968 557264567 /nfs/dbraw/zinc/26/45/67/557264567.db2.gz YHLHDLLQLZZQPL-HIXSDJFHSA-N 0 0 442.460 4.424 50 30 IIEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(Br)cc1 ZINC000101285057 557267631 /nfs/dbraw/zinc/26/76/31/557267631.db2.gz CVJQICXVSSOUIE-QGZVFWFLSA-N 0 0 434.338 4.238 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000101287620 557267990 /nfs/dbraw/zinc/26/79/90/557267990.db2.gz HOPDNQZYJSGUOA-MOBKVPTQSA-N 0 0 446.459 4.183 50 30 IIEARN CC(C)Cc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000100093238 557283606 /nfs/dbraw/zinc/28/36/06/557283606.db2.gz WCNVWWXRYKZXTR-KRWDZBQOSA-N 0 0 444.354 4.338 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c(C#N)cnn32)ccc1O ZINC000101480517 557287806 /nfs/dbraw/zinc/28/78/06/557287806.db2.gz ZRWVWVTTZCVNIS-JOCHJYFZSA-N 0 0 429.480 4.095 50 30 IIEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 ZINC000101621128 557292450 /nfs/dbraw/zinc/29/24/50/557292450.db2.gz LRULAPGAORFRHI-MOBKVPTQSA-N 0 0 442.427 4.424 50 30 IIEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000033379647 557294156 /nfs/dbraw/zinc/29/41/56/557294156.db2.gz BNJNHSZAMVAYDK-UQTBGETHSA-N 0 0 441.553 4.347 50 30 IIEARN CCOCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N/c1ccccc1 ZINC000101638757 557294582 /nfs/dbraw/zinc/29/45/82/557294582.db2.gz GLUIJIVMYVOJLW-WKMDNZPYSA-N 0 0 426.494 4.064 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102170306 557314065 /nfs/dbraw/zinc/31/40/65/557314065.db2.gz PLOPXXZOYHXUFA-ZHHPLPSFSA-N 0 0 443.503 4.133 50 30 IIEARN C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 ZINC000002868670 557325543 /nfs/dbraw/zinc/32/55/43/557325543.db2.gz UXOMSSIRKWXKFU-UHFFFAOYSA-N 0 0 443.916 4.248 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000102490237 557332306 /nfs/dbraw/zinc/33/23/06/557332306.db2.gz OIGUVAWKYWJRCC-WOOAAIBNSA-N 0 0 444.325 4.216 50 30 IIEARN N#Cc1cc(Cl)ccc1NC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000014361002 557335710 /nfs/dbraw/zinc/33/57/10/557335710.db2.gz ALGDMCOPQPYXBG-UHFFFAOYSA-N 0 0 432.933 4.420 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000102502433 557338915 /nfs/dbraw/zinc/33/89/15/557338915.db2.gz VLNJPBMSDYLXPV-MOBKVPTQSA-N 0 0 427.460 4.141 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000102537561 557346125 /nfs/dbraw/zinc/34/61/25/557346125.db2.gz PCCWTMSODDLWIS-CIKQMSCWSA-N 0 0 441.483 4.338 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102515641 557350789 /nfs/dbraw/zinc/35/07/89/557350789.db2.gz WVDLFRVJTOFILW-MRJHHRETSA-N 0 0 435.911 4.357 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102604618 557358164 /nfs/dbraw/zinc/35/81/64/557358164.db2.gz IZCCMKLAWVBOIJ-JMVURQKYSA-N 0 0 432.501 4.401 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 ZINC000102553503 557358579 /nfs/dbraw/zinc/35/85/79/557358579.db2.gz PDYGENPPXQAOPY-MOBKVPTQSA-N 0 0 439.508 4.029 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102646091 557363862 /nfs/dbraw/zinc/36/38/62/557363862.db2.gz PHMLJZLCDKKITQ-ZHHPLPSFSA-N 0 0 444.487 4.029 50 30 IIEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(OC)c4)CC3)c2c1 ZINC000044167394 557364890 /nfs/dbraw/zinc/36/48/90/557364890.db2.gz PSVRYEAOCUAACL-UHFFFAOYSA-N 0 0 428.536 4.210 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 ZINC000102704881 557366124 /nfs/dbraw/zinc/36/61/24/557366124.db2.gz XARVQHSLPNAWKZ-NHFXJNLRSA-N 0 0 429.538 4.159 50 30 IIEARN N#CC1(NC(=O)COC(=O)/C(=C/c2ccc(OC(F)F)cc2)c2ccccc2)CCCC1 ZINC000023580311 557367243 /nfs/dbraw/zinc/36/72/43/557367243.db2.gz ZMLDMIYRCITNKN-XSFVSMFZSA-N 0 0 440.446 4.324 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102677430 557368086 /nfs/dbraw/zinc/36/80/86/557368086.db2.gz XOFDFZAWUOLBQZ-NMSSPVSYSA-N 0 0 444.462 4.166 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000102797743 557389134 /nfs/dbraw/zinc/38/91/34/557389134.db2.gz ZYYJQXOTTUARKG-HOGKFDNTSA-N 0 0 432.451 4.160 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000004860045 557397968 /nfs/dbraw/zinc/39/79/68/557397968.db2.gz QUYTVBSVFLQOHU-SFHLNBCPSA-N 0 0 427.552 4.078 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102926004 557410088 /nfs/dbraw/zinc/41/00/88/557410088.db2.gz IOCFBMOSFHNELC-LFVOPCPISA-N 0 0 436.489 4.177 50 30 IIEARN C#CC[C@@]1(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)CCCN1C(=O)OC(C)(C)C ZINC000408515011 557412394 /nfs/dbraw/zinc/41/23/94/557412394.db2.gz FMKRQVUCPVCASG-QHCPKHFHSA-N 0 0 445.947 4.198 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@@H]2CC)nnc1[C@H]1COc2ccccc2O1 ZINC000104803184 557462255 /nfs/dbraw/zinc/46/22/55/557462255.db2.gz ALPOTGHBXPHVQS-FUHIMQAGSA-N 0 0 442.585 4.248 50 30 IIEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H]2c2ccc(O)cc2)C1 ZINC000044859188 557538454 /nfs/dbraw/zinc/53/84/54/557538454.db2.gz FGFJHRKUVXEKGO-QFIPXVFZSA-N 0 0 428.492 4.499 50 30 IIEARN O=C(N=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cc1 ZINC000045940362 557548880 /nfs/dbraw/zinc/54/88/80/557548880.db2.gz LJQQFDFQCJVHGE-UHFFFAOYSA-N 0 0 442.397 4.227 50 30 IIEARN O=C(N/C(=N/c1cccc(F)c1)NCc1ccncc1)c1ccc(Br)cc1 ZINC000045940686 557549097 /nfs/dbraw/zinc/54/90/97/557549097.db2.gz ALCQOZLBEVXRNS-UHFFFAOYSA-N 0 0 427.277 4.191 50 30 IIEARN C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)SC1=S ZINC000002962129 557647840 /nfs/dbraw/zinc/64/78/40/557647840.db2.gz ZGXVNTNXZOMUKI-QGOAFFKASA-N 0 0 431.560 4.150 50 30 IIEARN Cc1nc(SCC(=O)OCC(=O)c2ccc(Br)cc2)c(C#N)c(C)c1C ZINC000024984434 557828688 /nfs/dbraw/zinc/82/86/88/557828688.db2.gz ORGPIRFMECVCHH-UHFFFAOYSA-N 0 0 433.327 4.159 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc2OCC(C)(C)C1=O ZINC000009171260 562967886 /nfs/dbraw/zinc/96/78/86/562967886.db2.gz DWYYURGOONVYKR-UHFFFAOYSA-N 0 0 440.565 4.304 50 30 IIEARN N#Cc1c2c(sc1NC(=O)[C@H]1CC(c3cccc(Br)c3)=NO1)CCCC2 ZINC000001060380 568655413 /nfs/dbraw/zinc/65/54/13/568655413.db2.gz IOCWRMUVJFXJEG-MRXNPFEDSA-N 0 0 430.327 4.393 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1 ZINC000003454821 568749781 /nfs/dbraw/zinc/74/97/81/568749781.db2.gz XSVGDWKMQSXUCN-ZDUSSCGKSA-N 0 0 426.473 4.118 50 30 IIEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000003663840 568753587 /nfs/dbraw/zinc/75/35/87/568753587.db2.gz HUTCPGSMNGUQQM-QFIPXVFZSA-N 0 0 448.519 4.048 50 30 IIEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1O ZINC000263585613 568759094 /nfs/dbraw/zinc/75/90/94/568759094.db2.gz KRAVWFWQIXPZIU-SLCIXIPPSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2F)cc1 ZINC000016730588 568792344 /nfs/dbraw/zinc/79/23/44/568792344.db2.gz YSSAZSSLXGFXFK-NRFANRHFSA-N 0 0 425.456 4.005 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1cccc(OC)c1 ZINC000100951285 568803694 /nfs/dbraw/zinc/80/36/94/568803694.db2.gz LNOKVOVPIBGMOS-GOSISDBHSA-N 0 0 441.553 4.231 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000008739666 568816220 /nfs/dbraw/zinc/81/62/20/568816220.db2.gz HZAGBYUPMAJVAK-UHFFFAOYSA-N 0 0 428.832 4.135 50 30 IIEARN CCOC(=O)C1=C(N)N(c2cccc(C)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000001445560 568816309 /nfs/dbraw/zinc/81/63/09/568816309.db2.gz SKCLCZZJPPXVNI-QFIPXVFZSA-N 0 0 446.503 4.068 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(Cl)c1 ZINC000009480305 568819054 /nfs/dbraw/zinc/81/90/54/568819054.db2.gz YVHBXQBVLYOJAN-UHFFFAOYSA-N 0 0 428.901 4.244 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 ZINC000009715928 568819415 /nfs/dbraw/zinc/81/94/15/568819415.db2.gz LYHAQTFGUWGJTA-UHFFFAOYSA-N 0 0 442.928 4.287 50 30 IIEARN C=CCOc1ccccc1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NC1CC1 ZINC000011812937 568820906 /nfs/dbraw/zinc/82/09/06/568820906.db2.gz ADQAATQHWPJPOF-YADHBBJMSA-N 0 0 426.557 4.404 50 30 IIEARN C=CCn1nnc(NCc2ccc(-c3ccc(Br)cc3Br)o2)n1 ZINC000032617082 568866171 /nfs/dbraw/zinc/86/61/71/568866171.db2.gz NUFCLUYSNSPWJV-UHFFFAOYSA-N 0 0 439.111 4.256 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O ZINC000006089717 568823311 /nfs/dbraw/zinc/82/33/11/568823311.db2.gz QIBXWDSIGWHLAW-QFIPXVFZSA-N 0 0 430.460 4.277 50 30 IIEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015782771 568826547 /nfs/dbraw/zinc/82/65/47/568826547.db2.gz VBOMSOORGGRANA-UHFFFAOYSA-N 0 0 428.536 4.218 50 30 IIEARN C=CCc1ccc(OCCOc2ccccc2C=C2SC(=S)NC2=O)c(OC)c1 ZINC000015800714 568828777 /nfs/dbraw/zinc/82/87/77/568828777.db2.gz GSRJYVNVWVNXPT-ZHZULCJRSA-N 0 0 427.547 4.370 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000000641568 568832080 /nfs/dbraw/zinc/83/20/80/568832080.db2.gz CWCVCTUIDMAESM-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O ZINC000001005883 568832798 /nfs/dbraw/zinc/83/27/98/568832798.db2.gz RZXHCWXPNOIDHE-XYOKQWHBSA-N 0 0 445.132 4.280 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000006136517 568845229 /nfs/dbraw/zinc/84/52/29/568845229.db2.gz HYWBBEZQDXLDHE-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019831765 568855255 /nfs/dbraw/zinc/85/52/55/568855255.db2.gz FSAPBHCMQLSYTE-UHFFFAOYSA-N 0 0 438.571 4.356 50 30 IIEARN C=CCn1c(Cc2csc(NC(=O)c3cnc4onc(C(C)C)c4c3)n2)n[nH]c1=S ZINC000023041920 568859291 /nfs/dbraw/zinc/85/92/91/568859291.db2.gz KHYDTZULLBLATF-UHFFFAOYSA-N 0 0 441.542 4.086 50 30 IIEARN C=CCOc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 ZINC000024607789 568860623 /nfs/dbraw/zinc/86/06/23/568860623.db2.gz IQJCXRBYUIEZOH-UHFFFAOYSA-N 0 0 438.480 4.205 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000028418441 568864621 /nfs/dbraw/zinc/86/46/21/568864621.db2.gz YAAMPEUIHUOSNQ-JRMGEIGVSA-N 0 0 436.596 4.417 50 30 IIEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cccc(OC)c2o1 ZINC000034828018 568867359 /nfs/dbraw/zinc/86/73/59/568867359.db2.gz LSLUUFLDLYIEBU-UHFFFAOYSA-N 0 0 445.504 4.415 50 30 IIEARN CC(=NN=C1NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1cccc2ccccc21 ZINC000252607314 568902898 /nfs/dbraw/zinc/90/28/98/568902898.db2.gz HADTVCJLUOMEIK-FQEVSTJZSA-N 0 0 434.496 4.319 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 ZINC000504568072 568903563 /nfs/dbraw/zinc/90/35/63/568903563.db2.gz RYTHVCARWMHCGL-NIYFSFCBSA-N 0 0 439.552 4.143 50 30 biogenic IIEARN CC[C@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724543 568908353 /nfs/dbraw/zinc/90/83/53/568908353.db2.gz QWOLBFRHKOLVRF-KSSFIOAISA-N 0 0 434.525 4.252 50 30 IIEARN Cc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc(C#N)c(C#N)c3)c2)cc1[N+](=O)[O-] ZINC000001852389 568916875 /nfs/dbraw/zinc/91/68/75/568916875.db2.gz IARQWZLKEXNGII-UHFFFAOYSA-N 0 0 441.399 4.479 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)c3ccc(F)cc3)C2=O)c1 ZINC000036166910 568967692 /nfs/dbraw/zinc/96/76/92/568967692.db2.gz OXCIRQGKNBHOSM-RUZDIDTESA-N 0 0 443.503 4.286 50 30 IIEARN Cc1ccccc1C(=O)N1CCS[C@]12c1ccccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036166995 568967695 /nfs/dbraw/zinc/96/76/95/568967695.db2.gz WTGJFUGURXYTSI-SANMLTNESA-N 0 0 439.540 4.456 50 30 IIEARN COc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167604 568968544 /nfs/dbraw/zinc/96/85/44/568968544.db2.gz UJTVNPGTVMWSML-VWLOTQADSA-N 0 0 447.560 4.032 50 30 IIEARN CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1 ZINC000064872174 568977924 /nfs/dbraw/zinc/97/79/24/568977924.db2.gz XYRJQSHHLFQRPE-UHFFFAOYSA-N 0 0 441.534 4.096 50 30 IIEARN CSc1ccc(N2c3ncccc3S(=O)(=O)N(Cc3cccc(C#N)c3)C2=O)cc1 ZINC000065255462 569122846 /nfs/dbraw/zinc/12/28/46/569122846.db2.gz AQBLHLRJIRNOCR-UHFFFAOYSA-N 0 0 436.518 4.138 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)cc1 ZINC000036629289 569127076 /nfs/dbraw/zinc/12/70/76/569127076.db2.gz SLIPDALOTAXQKN-DHZHZOJOSA-N 0 0 446.482 4.217 50 30 IIEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3)cc2)C1 ZINC000065315517 569134161 /nfs/dbraw/zinc/13/41/61/569134161.db2.gz HNDLJZVVICFFSK-GOSISDBHSA-N 0 0 435.528 4.185 50 30 IIEARN C=CC[C@H](NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)C(=O)OCC ZINC000170594864 569141548 /nfs/dbraw/zinc/14/15/48/569141548.db2.gz KYNLIBUGPATBPB-AWEZNQCLSA-N 0 0 449.351 4.148 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000170615294 569146490 /nfs/dbraw/zinc/14/64/90/569146490.db2.gz BHCNDCBWZCMWCZ-RDPSFJRHSA-N 0 0 440.492 4.040 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000170615293 569146521 /nfs/dbraw/zinc/14/65/21/569146521.db2.gz BHCNDCBWZCMWCZ-GBXCKJPGSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2cccc([N+](=O)[O-])c2)c1 ZINC000089893967 569166912 /nfs/dbraw/zinc/16/69/12/569166912.db2.gz VTKZVMHPKNRDSH-UHFFFAOYSA-N 0 0 438.461 4.195 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)cc2F)c(C#N)c1-c1cccs1 ZINC000017143674 569174644 /nfs/dbraw/zinc/17/46/44/569174644.db2.gz WQCYCJJVPQTPMH-UHFFFAOYSA-N 0 0 427.461 4.145 50 30 IIEARN C=CCOC(=O)COc1cc2oc(C)c(-c3ccc4c(c3)OCCO4)c(=O)c2cc1CC ZINC000002098033 569179441 /nfs/dbraw/zinc/17/94/41/569179441.db2.gz GUBXRVWZABIIHK-UHFFFAOYSA-N 0 0 436.460 4.210 50 30 IIEARN C=CCNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1 ZINC000002192132 569190625 /nfs/dbraw/zinc/19/06/25/569190625.db2.gz MIBMETLZRBARPH-UHFFFAOYSA-N 0 0 425.745 4.322 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1 ZINC000524729634 569188457 /nfs/dbraw/zinc/18/84/57/569188457.db2.gz BEBONSYNSWHQBI-SNINMWPCSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2C)cc1 ZINC000252600787 569193686 /nfs/dbraw/zinc/19/36/86/569193686.db2.gz DUZZTLRUHXPPCH-DQROALFXSA-N 0 0 444.896 4.479 50 30 IIEARN COc1cc(C=Nn2c(C)nc3sc4c(c3c2=O)CCCC4)cc(Br)c1O ZINC000252637109 569208197 /nfs/dbraw/zinc/20/81/97/569208197.db2.gz XPAJKEYKWFOLMA-UHFFFAOYSA-N 0 0 448.342 4.004 50 30 IIEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1 ZINC000252670754 569209940 /nfs/dbraw/zinc/20/99/40/569209940.db2.gz LPWJVSLADBAVAO-UHFFFAOYSA-N 0 0 445.910 4.024 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000027547027 569271267 /nfs/dbraw/zinc/27/12/67/569271267.db2.gz JXSBCQZNKSNBRX-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1F ZINC000002311986 569272965 /nfs/dbraw/zinc/27/29/65/569272965.db2.gz GBADJWRUCMCBDS-OAHLLOKOSA-N 0 0 438.293 4.079 50 30 IIEARN CCCCCCCCOc1ccc([C@@H](CC(N)=O)C2C(=O)NC=C(C(=O)OC)C2=O)cc1 ZINC000253623733 569284429 /nfs/dbraw/zinc/28/44/29/569284429.db2.gz JCBLWVGNGFDUMR-GOSISDBHSA-N 0 0 444.528 4.026 50 30 biogenic IIEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)c(C)c(C)c1C#N)CCC2 ZINC000000663280 569284934 /nfs/dbraw/zinc/28/49/34/569284934.db2.gz YSTMDAFXMGIZDK-UHFFFAOYSA-N 0 0 429.567 4.336 50 30 IIEARN Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002361096 569286860 /nfs/dbraw/zinc/28/68/60/569286860.db2.gz QXYWJFSAJZTKMB-CVKSISIWSA-N 0 0 441.516 4.190 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000002373341 569289224 /nfs/dbraw/zinc/28/92/24/569289224.db2.gz LVYPCTVLNOYBDH-JBYIUTFZSA-N 0 0 434.565 4.459 50 30 IIEARN Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002373365 569289254 /nfs/dbraw/zinc/28/92/54/569289254.db2.gz LZMBIQAMMRLVAY-MZJWZYIUSA-N 0 0 430.487 4.251 50 30 IIEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1 ZINC000002411319 569300896 /nfs/dbraw/zinc/30/08/96/569300896.db2.gz QODLKGJSYOAAOM-HNAYVOBHSA-N 0 0 429.542 4.058 50 30 IIEARN C[C@H](Oc1ccc(F)c(F)c1)C(=O)NNC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000328591459 569316959 /nfs/dbraw/zinc/31/69/59/569316959.db2.gz CCPGNIISTTVROA-STQMWFEESA-N 0 0 427.448 4.207 50 30 IIEARN CCOC(=O)c1cc(C(F)(F)F)sc1NC(=O)NC[C@@H](O)c1ccccc1OC ZINC000328596172 569317854 /nfs/dbraw/zinc/31/78/54/569317854.db2.gz VWIKCIPZDJCPGC-GFCCVEGCSA-N 0 0 432.420 4.012 50 30 IIEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OCC)cc1OC ZINC000079189185 569327911 /nfs/dbraw/zinc/32/79/11/569327911.db2.gz XWTKNCJWGBWCGN-REWPJTCUSA-N 0 0 436.460 4.213 50 30 biogenic IIEARN CC(=O)Nc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000020075241 569333853 /nfs/dbraw/zinc/33/38/53/569333853.db2.gz ZSDDGUNCDLTZFD-HYARGMPZSA-N 0 0 439.449 4.072 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000020348530 569361091 /nfs/dbraw/zinc/36/10/91/569361091.db2.gz CTQRVYZCQHTTSQ-UHFFFAOYSA-N 0 0 433.924 4.136 50 30 IIEARN COc1ccc(CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@@H]2CCCC[C@H]2C)cc1OC ZINC000095459304 569369348 /nfs/dbraw/zinc/36/93/48/569369348.db2.gz KOPVFCQQJFXMDC-WIYYLYMNSA-N 0 0 436.556 4.014 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 ZINC000002622555 569411152 /nfs/dbraw/zinc/41/11/52/569411152.db2.gz YSQOMSKJWRUKJP-MZNJEOGPSA-N 0 0 434.565 4.152 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C3CC3)nnc2-c2ccccc2)cc1C ZINC000003324726 569446147 /nfs/dbraw/zinc/44/61/47/569446147.db2.gz AFCLDNINXZJXBR-XMMPIXPASA-N 0 0 431.565 4.452 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)c1C ZINC000008668187 569469989 /nfs/dbraw/zinc/46/99/89/569469989.db2.gz KVPTWPJORRMWFU-UHFFFAOYSA-N 0 0 441.487 4.030 50 30 IIEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)c1ccc(O)c(O)c1 ZINC000008668774 569470000 /nfs/dbraw/zinc/47/00/00/569470000.db2.gz MWTZUZWWRPALBG-UHFFFAOYSA-N 0 0 440.502 4.290 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008738450 569472731 /nfs/dbraw/zinc/47/27/31/569472731.db2.gz DFBUIBPTKYLAMI-NRFANRHFSA-N 0 0 434.448 4.173 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2cc(Cl)ccc2c1=O ZINC000008761018 569474214 /nfs/dbraw/zinc/47/42/14/569474214.db2.gz YLXNZORKHHWPPZ-CQSZACIVSA-N 0 0 442.972 4.421 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2cc(Cl)ccc2c1=O ZINC000008761017 569474250 /nfs/dbraw/zinc/47/42/50/569474250.db2.gz YLXNZORKHHWPPZ-AWEZNQCLSA-N 0 0 442.972 4.421 50 30 IIEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000008844466 569478613 /nfs/dbraw/zinc/47/86/13/569478613.db2.gz OWBQVHRGWJSDJF-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000008844456 569478625 /nfs/dbraw/zinc/47/86/25/569478625.db2.gz AERCNIBQBIZLAL-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008857722 569479893 /nfs/dbraw/zinc/47/98/93/569479893.db2.gz NDYLLOPXMOLRSU-HSZRJFAPSA-N 0 0 426.472 4.425 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 ZINC000008861273 569479967 /nfs/dbraw/zinc/47/99/67/569479967.db2.gz VLHJICDZDXSRLL-JOCHJYFZSA-N 0 0 433.533 4.440 50 30 IIEARN C=CCSc1ncc(Cl)c(C(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)n1 ZINC000008916268 569485731 /nfs/dbraw/zinc/48/57/31/569485731.db2.gz QYTVUVYOYRVXDY-UHFFFAOYSA-N 0 0 426.951 4.238 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2c(C)cc(C)cc2C)C1=O ZINC000008920502 569486551 /nfs/dbraw/zinc/48/65/51/569486551.db2.gz WQDVEZMKIRVDHJ-JOCHJYFZSA-N 0 0 428.326 4.368 50 30 IIEARN Cc1c(F)cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1[N+](=O)[O-] ZINC000040140466 569491588 /nfs/dbraw/zinc/49/15/88/569491588.db2.gz AFTKOIZZTXLDEF-UHFFFAOYSA-N 0 0 429.458 4.310 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000008996252 569495730 /nfs/dbraw/zinc/49/57/30/569495730.db2.gz IYTWQTGHQPSHJO-OAQYLSRUSA-N 0 0 434.448 4.092 50 30 IIEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009043777 569497843 /nfs/dbraw/zinc/49/78/43/569497843.db2.gz GPIHNZDVFNYUGS-JBCNATCCSA-N 0 0 426.944 4.412 50 30 IIEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 ZINC000009054245 569498842 /nfs/dbraw/zinc/49/88/42/569498842.db2.gz NXGMIGMYDBAFCK-KSEXSDGBSA-N 0 0 430.412 4.397 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009065642 569499657 /nfs/dbraw/zinc/49/96/57/569499657.db2.gz CCXHPSMEPBJUKA-JOCHJYFZSA-N 0 0 432.476 4.133 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OCCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171483 569509364 /nfs/dbraw/zinc/50/93/64/569509364.db2.gz MXGJBLONWYSMBP-UHFFFAOYSA-N 0 0 444.553 4.214 50 30 IIEARN COc1cc([C@@H]2c3c(N)c(C(C)=O)sc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000009267122 569517452 /nfs/dbraw/zinc/51/74/52/569517452.db2.gz KLGLPIZQUBXRJX-INIZCTEOSA-N 0 0 428.510 4.123 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 ZINC000009272517 569517942 /nfs/dbraw/zinc/51/79/42/569517942.db2.gz ZHCRISHGDRFXRQ-JXFKEZNVSA-N 0 0 427.884 4.106 50 30 IIEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009356923 569525486 /nfs/dbraw/zinc/52/54/86/569525486.db2.gz MDIAWGIRUCOJDB-QFIPXVFZSA-N 0 0 443.459 4.444 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009359019 569525694 /nfs/dbraw/zinc/52/56/94/569525694.db2.gz DBDQCAIEDVZWHN-FPTDNZKUSA-N 0 0 431.444 4.087 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009362760 569525905 /nfs/dbraw/zinc/52/59/05/569525905.db2.gz CGADVZJJRVMLSY-BEFAXECRSA-N 0 0 442.855 4.006 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)cc1OC ZINC000009420544 569532666 /nfs/dbraw/zinc/53/26/66/569532666.db2.gz KXKVJAYALPDZFP-KSEXSDGBSA-N 0 0 430.460 4.067 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1nccs1 ZINC000009428146 569533507 /nfs/dbraw/zinc/53/35/07/569533507.db2.gz NIZYCRSPBUOLBT-JZOCYPIKSA-N 0 0 440.472 4.308 50 30 IIEARN CC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000009430945 569534026 /nfs/dbraw/zinc/53/40/26/569534026.db2.gz MSYVHAAKNGBLEV-INIZCTEOSA-N 0 0 426.361 4.015 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000009454381 569536635 /nfs/dbraw/zinc/53/66/35/569536635.db2.gz BDBMYVBFSSIHFK-BXKMTCNYSA-N 0 0 440.499 4.226 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2sc(CC)cc2c1=O ZINC000009508178 569542225 /nfs/dbraw/zinc/54/22/25/569542225.db2.gz QDUZBDRUSUGFMA-LJQANCHMSA-N 0 0 439.606 4.492 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009512472 569542998 /nfs/dbraw/zinc/54/29/98/569542998.db2.gz OHRDLJZIVIBLRC-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cccc(OC)c1OC ZINC000009517166 569543567 /nfs/dbraw/zinc/54/35/67/569543567.db2.gz AKIBCWFOHFAVAV-WZONZLPQSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 ZINC000009632831 569554133 /nfs/dbraw/zinc/55/41/33/569554133.db2.gz YUKSSNHVJXDINN-OAHLLOKOSA-N 0 0 439.606 4.492 50 30 IIEARN C=CCn1c(SC[C@@H](O)COc2ccc(C(=O)CC)cc2)nnc1-c1ccc(F)cc1 ZINC000009746866 569565791 /nfs/dbraw/zinc/56/57/91/569565791.db2.gz TVNWLBHKECYABR-IBGZPJMESA-N 0 0 441.528 4.395 50 30 IIEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000009872157 569572416 /nfs/dbraw/zinc/57/24/16/569572416.db2.gz QBVHEKWSOFQBCA-UHFFFAOYSA-N 0 0 438.532 4.154 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000009908319 569573242 /nfs/dbraw/zinc/57/32/42/569573242.db2.gz IHRHPZUHHAIESQ-YUNKPMOVSA-N 0 0 434.717 4.342 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@](O)([C@@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000009908321 569573246 /nfs/dbraw/zinc/57/32/46/569573246.db2.gz IHRHPZUHHAIESQ-FKIZINRSSA-N 0 0 434.717 4.342 50 30 IIEARN CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3C#N)c2=O)cc1 ZINC000009937565 569573785 /nfs/dbraw/zinc/57/37/85/569573785.db2.gz BLMVDBUYPULPEG-UHFFFAOYSA-N 0 0 431.517 4.149 50 30 IIEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1C ZINC000009980569 569576457 /nfs/dbraw/zinc/57/64/57/569576457.db2.gz BMOGKYWMWKOTBQ-UHFFFAOYSA-N 0 0 427.555 4.316 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(cc1C#N)CCC3)CCCC2 ZINC000000663299 193877027 /nfs/dbraw/zinc/87/70/27/193877027.db2.gz OZBHMCYAUWMLTI-UHFFFAOYSA-N 0 0 441.578 4.290 50 30 IIEARN COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1 ZINC000002944720 132259394 /nfs/dbraw/zinc/25/93/94/132259394.db2.gz CQFYWJWXQTUSKB-UHFFFAOYSA-N 0 0 442.519 4.154 50 30 IIEARN Cc1ccc(N2C(=O)Cc3c2[nH]c2nc(C)nc4nc(N5CCCCC5)c(C#N)c3c42)cc1 ZINC000003335100 132264082 /nfs/dbraw/zinc/26/40/82/132264082.db2.gz USUKCCUQOKXHFJ-UHFFFAOYSA-N 0 0 437.507 4.206 50 30 IIEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1 ZINC000002431218 517334721 /nfs/dbraw/zinc/33/47/21/517334721.db2.gz PDSOLNYZAYITGF-IBGZPJMESA-N 0 0 431.473 4.268 50 30 IIEARN CC(=O)c1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020558901 518343381 /nfs/dbraw/zinc/34/33/81/518343381.db2.gz MUJDBARCGVLKDD-HZHRSRAPSA-N 0 0 432.501 4.375 50 30 IIEARN C=CCN(C(=O)[C@H](C)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O)c1ccccc1 ZINC000064842705 518737311 /nfs/dbraw/zinc/73/73/11/518737311.db2.gz XQXCEEQKRHXTNC-INIZCTEOSA-N 0 0 444.491 4.149 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O ZINC000036309261 518752838 /nfs/dbraw/zinc/75/28/38/518752838.db2.gz BDNQFDQXUBYBQW-AUSIDOKSSA-N 0 0 442.625 4.245 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C)C(=O)C1CCCC1 ZINC000036030171 518793616 /nfs/dbraw/zinc/79/36/16/518793616.db2.gz UWVYLXBSLJRYPD-UHFFFAOYSA-N 0 0 443.613 4.218 50 30 IIEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(F)cc2)SC1=S ZINC000002405412 518823778 /nfs/dbraw/zinc/82/37/78/518823778.db2.gz BQRYMGZCDIOVCA-VBKFSLOCSA-N 0 0 439.493 4.013 50 30 IIEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)cc4)c(C)s3)cc2C1=O ZINC000012993315 518850993 /nfs/dbraw/zinc/85/09/93/518850993.db2.gz YEVFRPPOFLNHEN-UHFFFAOYSA-N 0 0 433.489 4.161 50 30 IIEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 ZINC000012815521 518897801 /nfs/dbraw/zinc/89/78/01/518897801.db2.gz DJPOYBSYUWJYLP-UHFFFAOYSA-N 0 0 425.579 4.029 50 30 IIEARN C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 ZINC000012818950 518915934 /nfs/dbraw/zinc/91/59/34/518915934.db2.gz SQRAFOROWNBJHG-GFCCVEGCSA-N 0 0 434.348 4.475 50 30 IIEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000065059852 518943011 /nfs/dbraw/zinc/94/30/11/518943011.db2.gz DNIIKPXSGVXWKA-UHFFFAOYSA-N 0 0 443.912 4.244 50 30 IIEARN C=CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146837 518989271 /nfs/dbraw/zinc/98/92/71/518989271.db2.gz KMUXVMRTSXDUSP-SFTDATJTSA-N 0 0 432.923 4.038 50 30 IIEARN C=CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146835 518996964 /nfs/dbraw/zinc/99/69/64/518996964.db2.gz KMUXVMRTSXDUSP-RTWAWAEBSA-N 0 0 432.923 4.038 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4cccc(C)c4)CC3)C2=O)cc1 ZINC000020311082 519012741 /nfs/dbraw/zinc/01/27/41/519012741.db2.gz PJDBMVRQLWZERU-HAVVHWLPSA-N 0 0 449.576 4.376 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 ZINC000022021450 519031841 /nfs/dbraw/zinc/03/18/41/519031841.db2.gz GBRBDTQWKLOUGY-UHFFFAOYSA-N 0 0 425.506 4.091 50 30 IIEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(NC(C)=O)s2)cc1OC ZINC000025461940 519034377 /nfs/dbraw/zinc/03/43/77/519034377.db2.gz YQBZUWJQFUIEBX-GOSISDBHSA-N 0 0 444.553 4.101 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1C)n2C ZINC000046017014 519072371 /nfs/dbraw/zinc/07/23/71/519072371.db2.gz ZRKHEYCRQGVEFQ-IBGZPJMESA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000013112489 519081874 /nfs/dbraw/zinc/08/18/74/519081874.db2.gz CHLUGUFEPFZLRY-MRXNPFEDSA-N 0 0 431.945 4.484 50 30 IIEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCC(=O)c1ccc2c(c1)OCO2 ZINC000009439683 519155390 /nfs/dbraw/zinc/15/53/90/519155390.db2.gz GTBKIFNBYBADLX-UHFFFAOYSA-N 0 0 426.519 4.225 50 30 IIEARN CC(C)(C1=CC(=O)c2ccccc2C1=O)C1OCC2(COC(c3ccccc3)OC2)CO1 ZINC000012401163 519184130 /nfs/dbraw/zinc/18/41/30/519184130.db2.gz PJNMYJRHXPHUOY-UHFFFAOYSA-N 0 0 434.488 4.123 50 30 IIEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000013113152 519186144 /nfs/dbraw/zinc/18/61/44/519186144.db2.gz CNIRDLAMRNXKFI-UHFFFAOYSA-N 0 0 438.528 4.254 50 30 IIEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000014251429 519207273 /nfs/dbraw/zinc/20/72/73/519207273.db2.gz CZFZAVZYTAVLEA-DOTOQJQBSA-N 0 0 446.642 4.095 50 30 IIEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc(CC)cc2c1=O ZINC000012531734 519229333 /nfs/dbraw/zinc/22/93/33/519229333.db2.gz LOXQWRCMXWVPMX-UHFFFAOYSA-N 0 0 429.567 4.329 50 30 IIEARN C=CCn1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000037398085 519238468 /nfs/dbraw/zinc/23/84/68/519238468.db2.gz OFBKVVBNJLZIKT-UHFFFAOYSA-N 0 0 435.509 4.224 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccnn2C(C)C)nnc1-c1ccccc1OC ZINC000021327488 519258180 /nfs/dbraw/zinc/25/81/80/519258180.db2.gz HXODIWHUZUNALG-OAHLLOKOSA-N 0 0 426.546 4.036 50 30 IIEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccccc2CC)c1C ZINC000064813785 519269382 /nfs/dbraw/zinc/26/93/82/519269382.db2.gz RVBFOZPVWZBWMP-UHFFFAOYSA-N 0 0 441.535 4.104 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cc(Cl)ccc2C)c1C ZINC000064813525 519270266 /nfs/dbraw/zinc/27/02/66/519270266.db2.gz LFMOIEGUPMAEBA-UHFFFAOYSA-N 0 0 447.926 4.195 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccccc2CC)c1C ZINC000021807242 519270462 /nfs/dbraw/zinc/27/04/62/519270462.db2.gz RNFDZPQHTAMYJV-UHFFFAOYSA-N 0 0 441.535 4.186 50 30 IIEARN CC(C)c1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C2CC2)nc2ccccc2c1=O ZINC000013133916 519844330 /nfs/dbraw/zinc/84/43/30/519844330.db2.gz WGQPLNLJHSSNEG-RUZDIDTESA-N 0 0 446.576 4.410 50 30 IIEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)cc2Br)C1=O ZINC000101662565 520068331 /nfs/dbraw/zinc/06/83/31/520068331.db2.gz JXJRGRNVZGSDMG-HXUWFJFHSA-N 0 0 438.366 4.367 50 30 IIEARN CCCOC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCc1ccc(OC)c(OC)c1 ZINC000035817538 520206824 /nfs/dbraw/zinc/20/68/24/520206824.db2.gz SSFAQBIXCLCAON-UHFFFAOYSA-N 0 0 438.446 4.478 50 30 biogenic IIEARN CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000013496566 520395906 /nfs/dbraw/zinc/39/59/06/520395906.db2.gz IFSMERQLJTUMLB-HKOYGPOVSA-N 0 0 445.932 4.225 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OCC)cc3)S2)cc1 ZINC000018276354 520397175 /nfs/dbraw/zinc/39/71/75/520397175.db2.gz MQKXUDFNNOAKLD-KHUIZHDGSA-N 0 0 441.553 4.464 50 30 IIEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 ZINC000013470793 520438039 /nfs/dbraw/zinc/43/80/39/520438039.db2.gz PCSOSCOHHHRAHF-QFIPXVFZSA-N 0 0 429.476 4.044 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1F ZINC000000988936 520530802 /nfs/dbraw/zinc/53/08/02/520530802.db2.gz FDSQAQJGYKJUMH-HNNXBMFYSA-N 0 0 438.293 4.079 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036301393 520534831 /nfs/dbraw/zinc/53/48/31/520534831.db2.gz CKYKUWBIJWYXMA-CPNJWEJPSA-N 0 0 441.505 4.343 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036258035 520540569 /nfs/dbraw/zinc/54/05/69/520540569.db2.gz PSSFTZIUJCHPMA-CPNJWEJPSA-N 0 0 441.505 4.256 50 30 IIEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000009374265 520558556 /nfs/dbraw/zinc/55/85/56/520558556.db2.gz IDAVOGDCWGCYDW-NRFANRHFSA-N 0 0 425.481 4.091 50 30 IIEARN CC1(C)Cc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)CO1 ZINC000013576250 520577390 /nfs/dbraw/zinc/57/73/90/520577390.db2.gz OJTLVNJUWDNFKV-LIMNOBDPSA-N 0 0 427.917 4.394 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000019827938 520823576 /nfs/dbraw/zinc/82/35/76/520823576.db2.gz LPRKNXLMYOXJIR-QHCPKHFHSA-N 0 0 432.476 4.349 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 ZINC000012418718 520846901 /nfs/dbraw/zinc/84/69/01/520846901.db2.gz QQAIGUQWFNAJNG-MDWZMJQESA-N 0 0 442.519 4.386 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)cc1 ZINC000012418319 520898841 /nfs/dbraw/zinc/89/88/41/520898841.db2.gz OYXOFXSEGQEKRQ-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Br)s3)sc2C1 ZINC000012378133 520969146 /nfs/dbraw/zinc/96/91/46/520969146.db2.gz XSHZCXYMHSOCQC-UHFFFAOYSA-N 0 0 440.344 4.211 50 30 IIEARN CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)CC1 ZINC000012140061 521030140 /nfs/dbraw/zinc/03/01/40/521030140.db2.gz OWMCYUXMYMCJOO-UHFFFAOYSA-N 0 0 443.594 4.171 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cccc(OC)c1OC ZINC000097104923 521277594 /nfs/dbraw/zinc/27/75/94/521277594.db2.gz AJWVXODHGISZKW-AUSIDOKSSA-N 0 0 440.492 4.040 50 30 IIEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)c1 ZINC000013424112 521394571 /nfs/dbraw/zinc/39/45/71/521394571.db2.gz CGFCSLZIAQNIDU-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2C)cc1 ZINC000100213066 521463509 /nfs/dbraw/zinc/46/35/09/521463509.db2.gz ICARRPUHORFNIH-QNBCRBJRSA-N 0 0 439.537 4.070 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(C)cc2)c(C)n1 ZINC000032972889 521650707 /nfs/dbraw/zinc/65/07/07/521650707.db2.gz XLFGDGFXKHELSO-UHFFFAOYSA-N 0 0 433.512 4.037 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000100568152 521709746 /nfs/dbraw/zinc/70/97/46/521709746.db2.gz MMYIAKFOHGOARS-OAQYLSRUSA-N 0 0 445.581 4.301 50 30 IIEARN CCNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(OC)cc2)S1 ZINC000012628495 521744662 /nfs/dbraw/zinc/74/46/62/521744662.db2.gz QLMZVHBHDJTYFX-NWIBBQCFSA-N 0 0 445.972 4.049 50 30 IIEARN COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Cl)c1OC(F)F ZINC000013018062 521940122 /nfs/dbraw/zinc/94/01/22/521940122.db2.gz FZGJWQZAPBRWLY-RUDMXATFSA-N 0 0 439.842 4.313 50 30 IIEARN COc1cc(/C=C2\Oc3c(c(C)cc4c3CN(C(C)C)CO4)C2=O)cc(OC)c1OC ZINC000012442578 521966833 /nfs/dbraw/zinc/96/68/33/521966833.db2.gz ZPQXFYLTURESJN-LSCVHKIXSA-N 0 0 425.481 4.197 50 30 IIEARN COc1cc(/C=N/CCCC/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000012338985 521984660 /nfs/dbraw/zinc/98/46/60/521984660.db2.gz NKTJKUGHJPGTTR-RYQLWAFASA-N 0 0 444.528 4.056 50 30 IIEARN CN(C)c1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012346800 522243710 /nfs/dbraw/zinc/24/37/10/522243710.db2.gz CHBDDRGXJYVQRI-NRFANRHFSA-N 0 0 428.536 4.432 50 30 IIEARN CO/N=C/c1ccc(C(=O)N[C@H](CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1 ZINC000242273471 522736259 /nfs/dbraw/zinc/73/62/59/522736259.db2.gz YCYZTXINIDPDHP-OAQYLSRUSA-N 0 0 425.529 4.443 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1sccc1C#N)CC2 ZINC000035380449 523052452 /nfs/dbraw/zinc/05/24/52/523052452.db2.gz GNHALJFZVWFVED-QHCPKHFHSA-N 0 0 433.533 4.223 50 30 IIEARN CN(Cc1ccc(Br)cc1)C(=O)CSc1nc2ccccc2n1CCC#N ZINC000012602503 523198166 /nfs/dbraw/zinc/19/81/66/523198166.db2.gz WCCZPFIQVKZKPU-UHFFFAOYSA-N 0 0 443.370 4.463 50 30 IIEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 ZINC000012421328 523348083 /nfs/dbraw/zinc/34/80/83/523348083.db2.gz KQABHXIVRFZNTH-UHFFFAOYSA-N 0 0 448.504 4.239 50 30 IIEARN CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100570213 523705429 /nfs/dbraw/zinc/70/54/29/523705429.db2.gz VYXFOPUVZOZUMW-DYLSKWRDSA-N 0 0 435.471 4.016 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102543250 523788806 /nfs/dbraw/zinc/78/88/06/523788806.db2.gz LNBZYIPFHAYPGH-MOBKVPTQSA-N 0 0 433.460 4.448 50 30 IIEARN COc1ccc(CC(=O)N[C@](C)(C#N)CCCSc2nc3ccccc3o2)cc1OC ZINC000089895420 523907210 /nfs/dbraw/zinc/90/72/10/523907210.db2.gz ZETMAVZGVUUQPZ-QHCPKHFHSA-N 0 0 439.537 4.358 50 30 IIEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(Br)cc2)cc1 ZINC000051366794 524020732 /nfs/dbraw/zinc/02/07/32/524020732.db2.gz RVHLVLSDGMTVBY-PBTUDLSPSA-N 0 0 432.343 4.312 50 30 IIEARN Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1 ZINC000023079666 524198324 /nfs/dbraw/zinc/19/83/24/524198324.db2.gz OGLCATJXHPTJDX-SFHVURJKSA-N 0 0 429.476 4.375 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)cc1)NCc1c(C)nn(C)c1C ZINC000032972691 524216840 /nfs/dbraw/zinc/21/68/40/524216840.db2.gz IUYZQLUJNIDCSV-UHFFFAOYSA-N 0 0 439.947 4.405 50 30 IIEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)o1 ZINC000012418774 524321452 /nfs/dbraw/zinc/32/14/52/524321452.db2.gz DYZVOSLPHUXMMM-MDZDMXLPSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccccc1NC=C1C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O ZINC000020575844 524533947 /nfs/dbraw/zinc/53/39/47/524533947.db2.gz HWPSLZTZBYEWGB-UNOMPAQXSA-N 0 0 444.509 4.382 50 30 IIEARN COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1 ZINC000012548811 524650243 /nfs/dbraw/zinc/65/02/43/524650243.db2.gz MFPMCWFLNLRMMV-UHFFFAOYSA-N 0 0 425.286 4.487 50 30 IIEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN3C[C@H](C)C[C@H](C)C3)C2=O)c1C ZINC000020685800 524666882 /nfs/dbraw/zinc/66/68/82/524666882.db2.gz NRBIGVKIJBQPEA-CGWDDTNUSA-N 0 0 449.624 4.276 50 30 IIEARN Cc1cccc(OCc2nnc(SCC(=O)N(CCC#N)c3ccccc3F)o2)c1 ZINC000020888686 524767993 /nfs/dbraw/zinc/76/79/93/524767993.db2.gz UKCLGLRDXPTNHY-UHFFFAOYSA-N 0 0 426.473 4.135 50 30 IIEARN COc1ccc(OC)c([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409852 524899062 /nfs/dbraw/zinc/89/90/62/524899062.db2.gz IDYKAKIUZQXTDA-ASSNKEHSSA-N 0 0 436.443 4.205 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009312395 524978337 /nfs/dbraw/zinc/97/83/37/524978337.db2.gz SRCPAGJZQCPCSI-FYSMJZIKSA-N 0 0 441.483 4.494 50 30 IIEARN COc1ccc([C@@H]2c3c(=N)n(Cc4ccco4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101101285 525278045 /nfs/dbraw/zinc/27/80/45/525278045.db2.gz ISIWHMRGFZMUNU-FQEVSTJZSA-N 0 0 431.492 4.180 50 30 IIEARN Cc1cc(OCc2ccccc2)ccc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O ZINC000328595225 525376628 /nfs/dbraw/zinc/37/66/28/525376628.db2.gz OMIAAYAKJWPUOL-HXUWFJFHSA-N 0 0 428.529 4.381 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccnc2)cc1 ZINC000019770383 525396575 /nfs/dbraw/zinc/39/65/75/525396575.db2.gz DNGHPWDDLCINAY-DVECYGJZSA-N 0 0 432.520 4.403 50 30 IIEARN COc1cccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)c1 ZINC000016400207 525731973 /nfs/dbraw/zinc/73/19/73/525731973.db2.gz RJEKZLDMQFJHQZ-UHFFFAOYSA-N 0 0 425.286 4.487 50 30 IIEARN Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 ZINC000012592904 525903770 /nfs/dbraw/zinc/90/37/70/525903770.db2.gz PZCMAJATLARYTQ-WZONZLPQSA-N 0 0 440.617 4.101 50 30 IIEARN Cc1cc(CN=Nc2nncc3ccccc32)c(O)c(CN=Nc2nncc3ccccc32)c1 ZINC000225439685 526095749 /nfs/dbraw/zinc/09/57/49/526095749.db2.gz JDTIYXZCXUSLJE-RABJZLPGSA-N 0 0 448.490 4.479 50 30 IIEARN Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1CCc1ccc(F)cc1 ZINC000012637145 526209782 /nfs/dbraw/zinc/20/97/82/526209782.db2.gz RKOKAGFTZGVSAH-UHFFFAOYSA-N 0 0 434.467 4.163 50 30 IIEARN N#Cc1c2c(sc1NC(=O)COCc1cc(-c3ccc4c(c3)OCO4)on1)CCCC2 ZINC000020494253 526532837 /nfs/dbraw/zinc/53/28/37/526532837.db2.gz BGWUSHXDMKBGPN-UHFFFAOYSA-N 0 0 437.477 4.038 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000012418652 526785848 /nfs/dbraw/zinc/78/58/48/526785848.db2.gz ZQHUEUVIVQQVKK-XCVCLJGOSA-N 0 0 436.874 4.472 50 30 IIEARN O=C(C[C@@H]1CC2=C(C[C@@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 ZINC000334160967 527108851 /nfs/dbraw/zinc/10/88/51/527108851.db2.gz PUONXUIWGDCQFK-CABCVRRESA-N 0 0 426.875 4.345 50 30 IIEARN O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000008683462 527131115 /nfs/dbraw/zinc/13/11/15/527131115.db2.gz HGAGZWKTEIOSIB-NKFKGCMQSA-N 0 0 430.913 4.079 50 30 IIEARN O=S(=O)(NN=c1[nH]cc(C(F)(F)F)cc1Cl)c1ccc(F)c(C(F)(F)F)c1 ZINC000058378275 527234235 /nfs/dbraw/zinc/23/42/35/527234235.db2.gz GVAARFLWBDIGOR-UHFFFAOYSA-N 0 0 437.724 4.217 50 30 IIEARN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccc(F)cc1 ZINC000009265276 527364734 /nfs/dbraw/zinc/36/47/34/527364734.db2.gz DTLVPMYMZAHKOX-OPEKNORGSA-N 0 0 432.415 4.168 50 30 IIEARN OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095676641 527523077 /nfs/dbraw/zinc/52/30/77/527523077.db2.gz ZPLAXWXACBJHSW-UHFFFAOYSA-N 0 0 432.079 4.216 50 30 IIEARN CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000000657525 555525825 /nfs/dbraw/zinc/52/58/25/555525825.db2.gz RYBPCYGIVRWBDI-ZVBGSRNCSA-N 0 0 442.766 4.247 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000688389 555541287 /nfs/dbraw/zinc/54/12/87/555541287.db2.gz IFQDAOJZSOAATP-JOCHJYFZSA-N 0 0 433.508 4.014 50 30 IIEARN O=C1CCCC2=C1[C@H](c1cccnc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000000959818 555591036 /nfs/dbraw/zinc/59/10/36/555591036.db2.gz QGPITIDSRIQNKD-SFHVURJKSA-N 0 0 434.496 4.161 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(OCC)c3)S2)cc1 ZINC000001125628 555640552 /nfs/dbraw/zinc/64/05/52/555640552.db2.gz YKWRUTUUDVGUJT-CPNJWEJPSA-N 0 0 426.494 4.162 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(Br)c1 ZINC000001461685 555700502 /nfs/dbraw/zinc/70/05/02/555700502.db2.gz APEWJGONSPQPJC-SFHVURJKSA-N 0 0 440.293 4.199 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000001461684 555700504 /nfs/dbraw/zinc/70/05/04/555700504.db2.gz APEWJGONSPQPJC-GOSISDBHSA-N 0 0 440.293 4.199 50 30 IIEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002255249 555762783 /nfs/dbraw/zinc/76/27/83/555762783.db2.gz VGSCWXAIOLMZAM-JFLMPSFJSA-N 0 0 440.532 4.083 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccc(F)cc2)c1=O ZINC000034693689 555808236 /nfs/dbraw/zinc/80/82/36/555808236.db2.gz WODNIHUVXODKCJ-UHFFFAOYSA-N 0 0 432.499 4.020 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1F ZINC000002775946 555817812 /nfs/dbraw/zinc/81/78/12/555817812.db2.gz LKJGQIREJLQUDC-UUOWRZLLSA-N 0 0 435.495 4.377 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002784383 555820715 /nfs/dbraw/zinc/82/07/15/555820715.db2.gz VXXPITOKIIXKOI-KSFYIVLOSA-N 0 0 439.533 4.005 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000002806034 555826658 /nfs/dbraw/zinc/82/66/58/555826658.db2.gz VOTXLMNWDPEISZ-SPLOXXLWSA-N 0 0 429.563 4.361 50 30 IIEARN COc1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc([N+](=O)[O-])c1OC(C)=O ZINC000002822785 555830422 /nfs/dbraw/zinc/83/04/22/555830422.db2.gz CTONLFHUQQHDIA-NVNXTCNLSA-N 0 0 444.490 4.432 50 30 IIEARN CN=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000008430137 556170257 /nfs/dbraw/zinc/17/02/57/556170257.db2.gz FRRGARQCLFHABC-MRXNPFEDSA-N 0 0 438.336 4.274 50 30 IIEARN CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000008636978 556194947 /nfs/dbraw/zinc/19/49/47/556194947.db2.gz NQEFZLHIBJRGNT-OFNKIYASSA-N 0 0 446.488 4.490 50 30 IIEARN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1 ZINC000008951932 556236179 /nfs/dbraw/zinc/23/61/79/556236179.db2.gz ITYOQXMEVPKZJK-FYJGNVAPSA-N 0 0 437.359 4.326 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000009045651 556242814 /nfs/dbraw/zinc/24/28/14/556242814.db2.gz YFQDVSQUQHVMFZ-QHCPKHFHSA-N 0 0 428.488 4.486 50 30 IIEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccccc2)cc1 ZINC000013756976 556300855 /nfs/dbraw/zinc/30/08/55/556300855.db2.gz IBMKAAKWKAOBCL-SDLXJUDFSA-N 0 0 443.598 4.448 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)cc1OC ZINC000009763864 556308568 /nfs/dbraw/zinc/30/85/68/556308568.db2.gz YJZVVSJAVSFMRQ-IBGZPJMESA-N 0 0 436.489 4.252 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000009861178 556314636 /nfs/dbraw/zinc/31/46/36/556314636.db2.gz XWYHHZFBAPYIGH-QHCPKHFHSA-N 0 0 447.535 4.342 50 30 IIEARN Cc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 ZINC000009971301 556319294 /nfs/dbraw/zinc/31/92/94/556319294.db2.gz VNVMITSONUJUFE-UHFFFAOYSA-N 0 0 426.524 4.324 50 30 IIEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000013961516 556349309 /nfs/dbraw/zinc/34/93/09/556349309.db2.gz GAKGKCXKUKUHAH-NRFANRHFSA-N 0 0 437.883 4.082 50 30 IIEARN Cc1occc1-c1nnc(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)n1C ZINC000032865377 556450439 /nfs/dbraw/zinc/45/04/39/556450439.db2.gz JUHGXIDEGKCTCP-MRXNPFEDSA-N 0 0 435.534 4.476 50 30 IIEARN COc1ccc(/C=N\N2CCN(c3ccccc3OC)CC2)cc1OCc1ccccc1 ZINC000031841356 556526812 /nfs/dbraw/zinc/52/68/12/556526812.db2.gz MBVGZWKNXKRDOJ-DIBXZPPDSA-N 0 0 431.536 4.439 50 30 IIEARN Cc1nn(C)c2nc(C)c(CCC(=O)NCC#Cc3cccc(C(F)(F)F)c3)c(C)c12 ZINC000032900408 556529182 /nfs/dbraw/zinc/52/91/82/556529182.db2.gz NLFALIHJIMPAHR-UHFFFAOYSA-N 0 0 428.458 4.013 50 30 IIEARN N#CCCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)Cc1ccccn1 ZINC000072308637 556565271 /nfs/dbraw/zinc/56/52/71/556565271.db2.gz XYSGYGAMTDYHJI-LJQANCHMSA-N 0 0 435.578 4.298 50 30 IIEARN C[C@@](C#N)(NC(=O)CN1CCC[C@@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 ZINC000072308660 556565603 /nfs/dbraw/zinc/56/56/03/556565603.db2.gz NZMYNCPRAHPWNQ-NQIIRXRSSA-N 0 0 431.462 4.041 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032972260 556590050 /nfs/dbraw/zinc/59/00/50/556590050.db2.gz YFSIKUXYWDBFMR-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2C)c1C ZINC000032971930 556590536 /nfs/dbraw/zinc/59/05/36/556590536.db2.gz MVFIEPWHSYTMJF-UHFFFAOYSA-N 0 0 446.555 4.185 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(C)c2)c(C)n1 ZINC000032972902 556592600 /nfs/dbraw/zinc/59/26/00/556592600.db2.gz PDXDBHUXXTZNEW-UHFFFAOYSA-N 0 0 433.512 4.037 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1cccc(Cl)c1 ZINC000032973624 556594555 /nfs/dbraw/zinc/59/45/55/556594555.db2.gz XUILJTOGLFMYCQ-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973788 556595051 /nfs/dbraw/zinc/59/50/51/556595051.db2.gz FREDONYXYJGXLT-UHFFFAOYSA-N 0 0 433.556 4.103 50 30 IIEARN Cc1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(C#N)c1C ZINC000032986041 556605794 /nfs/dbraw/zinc/60/57/94/556605794.db2.gz BAMRQOLXMYUHDB-UHFFFAOYSA-N 0 0 425.535 4.314 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000100556081 556618954 /nfs/dbraw/zinc/61/89/54/556618954.db2.gz XJSQYBFTSRJNRL-BGJULJLKSA-N 0 0 444.462 4.166 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000017057312 556654727 /nfs/dbraw/zinc/65/47/27/556654727.db2.gz BAXWEHCWRAGRJS-QFIPXVFZSA-N 0 0 432.451 4.398 50 30 IIEARN C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)Cc1coc(-c2cccc(F)c2)n1 ZINC000225684342 556682868 /nfs/dbraw/zinc/68/28/68/556682868.db2.gz BGLKGLQIVDPNNX-UHFFFAOYSA-N 0 0 442.447 4.038 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3cccc(OC)c3)C2=O)cc1 ZINC000018194244 556686385 /nfs/dbraw/zinc/68/63/85/556686385.db2.gz DJLCEZXLVBKLDP-FQEVSTJZSA-N 0 0 441.553 4.146 50 30 IIEARN CC(=NNS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000252623032 556693223 /nfs/dbraw/zinc/69/32/23/556693223.db2.gz OIOOIXIGQSIAPB-UHFFFAOYSA-N 0 0 427.913 4.295 50 30 IIEARN CC(=O)c1c(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)nc(C)nc1-c1ccccc1 ZINC000003140699 556804679 /nfs/dbraw/zinc/80/46/79/556804679.db2.gz COGAPFJDOXDBDY-UHFFFAOYSA-N 0 0 439.287 4.358 50 30 IIEARN O=S(=O)(N/N=C/c1cccc(OCc2cccc(Br)c2)c1)c1ccccc1 ZINC000019642816 556838185 /nfs/dbraw/zinc/83/81/85/556838185.db2.gz PLBHSHYHDFKIBW-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019760795 556904081 /nfs/dbraw/zinc/90/40/81/556904081.db2.gz QQFHGFSWXHMKNR-PGRDOPGGSA-N 0 0 425.525 4.021 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC ZINC000019831413 556926449 /nfs/dbraw/zinc/92/64/49/556926449.db2.gz ZCJYIMFIXFKLEO-SZNDQCEHSA-N 0 0 439.533 4.300 50 30 IIEARN COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@@H](C)C3)cc1OCN1CCOCC1 ZINC000020057902 556975356 /nfs/dbraw/zinc/97/53/56/556975356.db2.gz AKTALQBKZQDCOU-FRQJIFLKSA-N 0 0 425.554 4.172 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cccnc1)NCCc1c[nH]c2ccccc12 ZINC000032943230 557018000 /nfs/dbraw/zinc/01/80/00/557018000.db2.gz LCVDXSWSUUTCHV-UHFFFAOYSA-N 0 0 427.508 4.402 50 30 IIEARN Cc1ccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000046021757 557021330 /nfs/dbraw/zinc/02/13/30/557021330.db2.gz OVSLJKSYXZJREH-UHFFFAOYSA-N 0 0 428.536 4.484 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2C)c1 ZINC000046127178 557038713 /nfs/dbraw/zinc/03/87/13/557038713.db2.gz PYMYVNXMNXMLIL-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN CCc1cccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NCc2cccnc2)c1 ZINC000046127815 557039070 /nfs/dbraw/zinc/03/90/70/557039070.db2.gz OOSURCFREMOTGB-UHFFFAOYSA-N 0 0 429.524 4.309 50 30 IIEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1OC ZINC000046130604 557039832 /nfs/dbraw/zinc/03/98/32/557039832.db2.gz JHZSAOCTMFOFKW-FQEVSTJZSA-N 0 0 425.529 4.204 50 30 IIEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccnc2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000017242733 557043389 /nfs/dbraw/zinc/04/33/89/557043389.db2.gz ADNCYQPMAXSRJB-NRFANRHFSA-N 0 0 431.496 4.015 50 30 IIEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000017268855 557048202 /nfs/dbraw/zinc/04/82/02/557048202.db2.gz GWGZCTVLGJUKTE-BZNIZROVSA-N 0 0 426.498 4.133 50 30 IIEARN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000008413885 557092394 /nfs/dbraw/zinc/09/23/94/557092394.db2.gz TVTGQSHZEOFGNO-QFIPXVFZSA-N 0 0 447.535 4.342 50 30 IIEARN COc1cc(Br)c(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)c1O ZINC000023484967 557094621 /nfs/dbraw/zinc/09/46/21/557094621.db2.gz LGZRSLBEGUDFGW-REZTVBANSA-N 0 0 445.067 4.280 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000008440673 557099324 /nfs/dbraw/zinc/09/93/24/557099324.db2.gz WANZHSGORVKRIJ-OAQYLSRUSA-N 0 0 425.456 4.005 50 30 IIEARN C=CCOc1ccc(C(=O)Nc2sc3c(c2C(=O)NCCCOC)CCCC3)cc1 ZINC000002620785 557119474 /nfs/dbraw/zinc/11/94/74/557119474.db2.gz DDHADGDTULWDNS-UHFFFAOYSA-N 0 0 428.554 4.210 50 30 IIEARN C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000033348821 557123268 /nfs/dbraw/zinc/12/32/68/557123268.db2.gz JXJSBQIOKVJWBB-BOPFTXTBSA-N 0 0 443.297 4.115 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000008837840 557124112 /nfs/dbraw/zinc/12/41/12/557124112.db2.gz WSCRJBWIGYJKLQ-MJGOQNOKSA-N 0 0 442.855 4.006 50 30 IIEARN CCOc1ccc(CCNC(=O)CSc2nc(C)c(Cl)c(C)c2C#N)cc1OCC ZINC000000719753 557149294 /nfs/dbraw/zinc/14/92/94/557149294.db2.gz FRSYRPOKEOWHHY-UHFFFAOYSA-N 0 0 447.988 4.472 50 30 IIEARN Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 ZINC000025060008 557192816 /nfs/dbraw/zinc/19/28/16/557192816.db2.gz TTWCWXYFJVPIHO-STQMWFEESA-N 0 0 429.571 4.216 50 30 IIEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1nc2ccccc2s1 ZINC000100875279 557197032 /nfs/dbraw/zinc/19/70/32/557197032.db2.gz AFAXNNOJPZTXJP-UZYVYHOESA-N 0 0 428.336 4.449 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000169693477 557210566 /nfs/dbraw/zinc/21/05/66/557210566.db2.gz QIWZBLACHHEIOT-STJTYLQHSA-N 0 0 445.943 4.295 50 30 IIEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccc2cc(C)cnc21 ZINC000024925541 557223515 /nfs/dbraw/zinc/22/35/15/557223515.db2.gz UDHGKOQCWTWNTA-UHFFFAOYSA-N 0 0 447.310 4.344 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000101069983 557223654 /nfs/dbraw/zinc/22/36/54/557223654.db2.gz LXWSVPRYNODBAU-DLBSFMOSSA-N 0 0 448.338 4.111 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000100129469 557241864 /nfs/dbraw/zinc/24/18/64/557241864.db2.gz IRJLYZFJOYIBJV-QAPCUYQASA-N 0 0 438.911 4.132 50 30 IIEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccccc3)n2)cc1)N1CCCCC1 ZINC000027019228 557254492 /nfs/dbraw/zinc/25/44/92/557254492.db2.gz PIGDYGJNNMBMJR-PXLXIMEGSA-N 0 0 426.567 4.431 50 30 IIEARN Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+]CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000018271639 557254985 /nfs/dbraw/zinc/25/49/85/557254985.db2.gz MJSSZPGVSZELAS-WYMPLXKRSA-N 0 0 433.390 4.344 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101284479 557267674 /nfs/dbraw/zinc/26/76/74/557267674.db2.gz HAYVHOBUKABABV-OAQYLSRUSA-N 0 0 428.533 4.488 50 30 biogenic IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313985 557272455 /nfs/dbraw/zinc/27/24/55/557272455.db2.gz XXWLJXGJODIEEI-MOBKVPTQSA-N 0 0 446.459 4.183 50 30 IIEARN C=CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C(C)C)cc3)N12 ZINC000101402933 557280348 /nfs/dbraw/zinc/28/03/48/557280348.db2.gz MVCUWPAYAFPGSS-NRFANRHFSA-N 0 0 425.554 4.250 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2CC)cc1 ZINC000101505987 557290230 /nfs/dbraw/zinc/29/02/30/557290230.db2.gz FZCNKWLGCWEQAI-ZQRXGZGKSA-N 0 0 426.494 4.201 50 30 IIEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O ZINC000101662102 557293536 /nfs/dbraw/zinc/29/35/36/557293536.db2.gz KNRDEHUQMFKQCR-FQEVSTJZSA-N 0 0 438.366 4.367 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3cccc(OC)c3)C2=O)cc1 ZINC000102039159 557297948 /nfs/dbraw/zinc/29/79/48/557297948.db2.gz DJLCEZXLVBKLDP-HXUWFJFHSA-N 0 0 441.553 4.146 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCCC3 ZINC000002846993 557312738 /nfs/dbraw/zinc/31/27/38/557312738.db2.gz POQQWTDLEGQTAS-UHFFFAOYSA-N 0 0 432.596 4.100 50 30 IIEARN C=CCOc1cccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)c1 ZINC000002844868 557314418 /nfs/dbraw/zinc/31/44/18/557314418.db2.gz JVUDWBJCRCEFDJ-ATVHPVEESA-N 0 0 431.229 4.201 50 30 IIEARN COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO ZINC000100117169 557315005 /nfs/dbraw/zinc/31/50/05/557315005.db2.gz UVAGNMCEZQXRBQ-OAQYLSRUSA-N 0 0 428.525 4.047 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000102369031 557318318 /nfs/dbraw/zinc/31/83/18/557318318.db2.gz WMSVBZPRGOITBR-AYWGPLOBSA-N 0 0 445.519 4.182 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 ZINC000102484508 557331098 /nfs/dbraw/zinc/33/10/98/557331098.db2.gz ZSZJLZGYRFAKQY-AYWGPLOBSA-N 0 0 437.536 4.488 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102707466 557367208 /nfs/dbraw/zinc/36/72/08/557367208.db2.gz YMMWOFGXNFWGTE-MOBKVPTQSA-N 0 0 448.475 4.405 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102727318 557370274 /nfs/dbraw/zinc/37/02/74/557370274.db2.gz KZTBMEVDZCBEQF-AYWGPLOBSA-N 0 0 428.488 4.411 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000102735391 557372969 /nfs/dbraw/zinc/37/29/69/557372969.db2.gz OARTZQAHLGQFRQ-LEQIOXTRSA-N 0 0 426.472 4.027 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000102802888 557391268 /nfs/dbraw/zinc/39/12/68/557391268.db2.gz NXGSWJKFYYQYLC-MRJHHRETSA-N 0 0 430.416 4.230 50 30 IIEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)C=C1)N2 ZINC000102848211 557395093 /nfs/dbraw/zinc/39/50/93/557395093.db2.gz DTUZHYAJIXLYGJ-OALUTQOASA-N 0 0 445.544 4.159 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000102875142 557396803 /nfs/dbraw/zinc/39/68/03/557396803.db2.gz RSRUQVSEKUETJZ-NHFXJNLRSA-N 0 0 439.874 4.188 50 30 IIEARN C=CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c(OC)c1 ZINC000033431156 557397331 /nfs/dbraw/zinc/39/73/31/557397331.db2.gz QNVUCKVFFGYTRZ-AWEZNQCLSA-N 0 0 428.554 4.259 50 30 IIEARN N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000004909266 557403308 /nfs/dbraw/zinc/40/33/08/557403308.db2.gz ONVUMEWGUZNFTO-NRFANRHFSA-N 0 0 425.536 4.249 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000100455429 557403947 /nfs/dbraw/zinc/40/39/47/557403947.db2.gz QRSMBLRLHMZWQA-AYWGPLOBSA-N 0 0 444.487 4.029 50 30 IIEARN CCCc1c/c(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)n2c3ccccc3[nH]c2c1C#N ZINC000102864732 557404047 /nfs/dbraw/zinc/40/40/47/557404047.db2.gz OQSPBSBGJLWTTG-BYNJWEBRSA-N 0 0 436.519 4.275 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102883300 557408762 /nfs/dbraw/zinc/40/87/62/557408762.db2.gz VGZWDMMTAISYOE-LFVOPCPISA-N 0 0 444.325 4.216 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102884179 557409112 /nfs/dbraw/zinc/40/91/12/557409112.db2.gz LGQXDVPOVHRLEG-RPUIFAKWSA-N 0 0 441.483 4.338 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc(C)c(C)s1 ZINC000102926237 557410075 /nfs/dbraw/zinc/41/00/75/557410075.db2.gz PZUYRDAYPOGLNM-HVESIFNPSA-N 0 0 426.519 4.456 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)cc1C ZINC000103143867 557423345 /nfs/dbraw/zinc/42/33/45/557423345.db2.gz UIVCHGUEQCTQIZ-NHFXJNLRSA-N 0 0 429.538 4.304 50 30 IIEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2OC)cc1OCC ZINC000045939774 557548568 /nfs/dbraw/zinc/54/85/68/557548568.db2.gz LHGYIIQHYGQQPQ-UHFFFAOYSA-N 0 0 448.523 4.286 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000229940430 557834211 /nfs/dbraw/zinc/83/42/11/557834211.db2.gz QIWZBLACHHEIOT-GEDLKBKPSA-N 0 0 445.943 4.295 50 30 IIEARN CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)CC1 ZINC000012421194 557837731 /nfs/dbraw/zinc/83/77/31/557837731.db2.gz SHENFKJORKWJGE-UHFFFAOYSA-N 0 0 428.558 4.014 50 30 IIEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000002363085 562927128 /nfs/dbraw/zinc/92/71/28/562927128.db2.gz IWGCSJGRLLQWQD-UHFFFAOYSA-N 0 0 442.566 4.024 50 30 IIEARN C[C@H](NC(=O)CON=C1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000025151114 568643302 /nfs/dbraw/zinc/64/33/02/568643302.db2.gz XYYAMBLXJWXGRX-INIZCTEOSA-N 0 0 428.920 4.218 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000003516216 568750473 /nfs/dbraw/zinc/75/04/73/568750473.db2.gz BAJFQMBUXBFNLW-CYBMUJFWSA-N 0 0 441.578 4.261 50 30 IIEARN Cc1cc(C(F)(F)F)nc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)n1 ZINC000003628892 568751871 /nfs/dbraw/zinc/75/18/71/568751871.db2.gz ZXAIZTRVNIEPBX-UHFFFAOYSA-N 0 0 440.275 4.002 50 30 IIEARN C=CCN(Cc1ccccc1Cl)C(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2 ZINC000032071568 568776230 /nfs/dbraw/zinc/77/62/30/568776230.db2.gz NFTAVNCHDGTHHM-UHFFFAOYSA-N 0 0 437.927 4.490 50 30 IIEARN C/C(=N/OC(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 ZINC000001395214 568785932 /nfs/dbraw/zinc/78/59/32/568785932.db2.gz OVCPTNMUNJAAND-ROTLSHHCSA-N 0 0 427.810 4.171 50 30 IIEARN COc1ccc(C(=O)N/C(=N\c2cccc(C)c2)N2CCN(c3ccccc3)CC2)cc1 ZINC000015729104 568813317 /nfs/dbraw/zinc/81/33/17/568813317.db2.gz SUTDRROCCLHSHA-UHFFFAOYSA-N 0 0 428.536 4.243 50 30 IIEARN COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001462152 568819844 /nfs/dbraw/zinc/81/98/44/568819844.db2.gz AONNGYCMIJNHCW-PCLIKHOPSA-N 0 0 446.532 4.169 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000014249554 568825586 /nfs/dbraw/zinc/82/55/86/568825586.db2.gz JKIUDDWQZYXCMC-KKSFZXQISA-N 0 0 448.548 4.047 50 30 IIEARN C=CCn1c(CNC(=O)c2ccc(-n3cccn3)cc2)nnc1SCc1cccc(C)c1 ZINC000014990215 568827666 /nfs/dbraw/zinc/82/76/66/568827666.db2.gz XSMVLFZHDCRHNT-UHFFFAOYSA-N 0 0 444.564 4.181 50 30 IIEARN C=CCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3ccccn3c2=O)SC1=S ZINC000016732611 568830115 /nfs/dbraw/zinc/83/01/15/568830115.db2.gz AQEDDSOGXFJJDB-AQTBWJFISA-N 0 0 448.573 4.002 50 30 IIEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccccc1F)sc1c2CCCC1 ZINC000000628696 568832054 /nfs/dbraw/zinc/83/20/54/568832054.db2.gz UQHNQTYKLLBMIE-UHFFFAOYSA-N 0 0 429.542 4.393 50 30 IIEARN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O ZINC000001015297 568832674 /nfs/dbraw/zinc/83/26/74/568832674.db2.gz HKOKVKUKTVMEMR-XDHOZWIPSA-N 0 0 442.468 4.074 50 30 IIEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)N1CCCCCC1 ZINC000001130646 568832912 /nfs/dbraw/zinc/83/29/12/568832912.db2.gz PTGHVKPZQVGTEE-UHFFFAOYSA-N 0 0 429.567 4.399 50 30 IIEARN C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O ZINC000001167027 568833171 /nfs/dbraw/zinc/83/31/71/568833171.db2.gz QWLYFWNDPQRYQG-DHDCSXOGSA-N 0 0 433.239 4.287 50 30 IIEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000015859750 568847889 /nfs/dbraw/zinc/84/78/89/568847889.db2.gz SJBVJHGZTRKSMK-UHFFFAOYSA-N 0 0 426.320 4.317 50 30 IIEARN COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000015881810 568856082 /nfs/dbraw/zinc/85/60/82/568856082.db2.gz CAGCCZDWGKZGHG-UHFFFAOYSA-N 0 0 430.489 4.427 50 30 IIEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 ZINC000006512908 568928361 /nfs/dbraw/zinc/92/83/61/568928361.db2.gz FIEUZYGMXWDKMB-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000036073792 568946306 /nfs/dbraw/zinc/94/63/06/568946306.db2.gz PIQUYFLQHCNSEL-NYFFTZEYSA-N 0 0 448.556 4.159 50 30 IIEARN Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)c1 ZINC000065132309 569109823 /nfs/dbraw/zinc/10/98/23/569109823.db2.gz BMSYSOPELKDFRE-UHFFFAOYSA-N 0 0 430.493 4.142 50 30 IIEARN CC1CCN(C(=O)c2ccc(OCC3CCN(C(=O)c4ccc(C#N)cc4)CC3)cc2)CC1 ZINC000065179963 569113666 /nfs/dbraw/zinc/11/36/66/569113666.db2.gz OIZUBBQIXZNDRP-UHFFFAOYSA-N 0 0 445.563 4.362 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCC3)sc2C1 ZINC000036613813 569123974 /nfs/dbraw/zinc/12/39/74/569123974.db2.gz XDRLOHNDFVFTGL-AWEZNQCLSA-N 0 0 432.549 4.433 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000252444532 569183923 /nfs/dbraw/zinc/18/39/23/569183923.db2.gz WRUPKMHBDWBHDQ-ZOCZFRKYSA-N 0 0 438.528 4.290 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000002190938 569190541 /nfs/dbraw/zinc/19/05/41/569190541.db2.gz RLHGIYCAVXZGTD-OPAMFIHVSA-N 0 0 439.533 4.005 50 30 IIEARN CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F ZINC000002191724 569190624 /nfs/dbraw/zinc/19/06/24/569190624.db2.gz XZKIUYITRVHPBQ-JEOXALJRSA-N 0 0 445.507 4.140 50 30 IIEARN CCOc1cc(Br)cc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c1O ZINC000252623440 569202182 /nfs/dbraw/zinc/20/21/82/569202182.db2.gz ORKBJZKPNYDWNG-UHFFFAOYSA-N 0 0 433.331 4.291 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)SC1=Nc1ccc(OC)cc1OC ZINC000252624293 569202644 /nfs/dbraw/zinc/20/26/44/569202644.db2.gz PKUCKRWTZJXJPY-HXUWFJFHSA-N 0 0 441.553 4.301 50 30 IIEARN COc1cc(C=Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(OC)c1OC ZINC000252625005 569203087 /nfs/dbraw/zinc/20/30/87/569203087.db2.gz QAXUFZFMSCARHM-UHFFFAOYSA-N 0 0 435.505 4.341 50 30 IIEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(O)cc3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000252631083 569204489 /nfs/dbraw/zinc/20/44/89/569204489.db2.gz VHVCCINPRWFJRK-UHFFFAOYSA-N 0 0 434.891 4.223 50 30 IIEARN COc1cc(-c2nc3ccccn3c2N=Cc2ccc(OC(C)=O)c(OC)c2)ccc1O ZINC000252642951 569209473 /nfs/dbraw/zinc/20/94/73/569209473.db2.gz ZRUBMBPHABORDV-UHFFFAOYSA-N 0 0 431.448 4.400 50 30 IIEARN CCN(CC)c1ccc(C=Nn2cnnc2[N-][NH+]=Cc2ccc(N(CC)CC)cc2)cc1 ZINC000027473050 569213980 /nfs/dbraw/zinc/21/39/80/569213980.db2.gz WNCMZPLXHXUCTR-YKUOVLBYSA-N 0 0 432.576 4.299 50 30 IIEARN CCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002249128 569214770 /nfs/dbraw/zinc/21/47/70/569214770.db2.gz VDKYAJQVBPOXOY-CCVNUDIWSA-N 0 0 425.496 4.060 50 30 IIEARN COc1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000027532625 569266733 /nfs/dbraw/zinc/26/67/33/569266733.db2.gz SAFLYJOILDOHPQ-HSZRJFAPSA-N 0 0 447.535 4.347 50 30 IIEARN CCOC(=O)CN(N=C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000008873880 569291813 /nfs/dbraw/zinc/29/18/13/569291813.db2.gz OZKGJMGUECJNPV-UHFFFAOYSA-N 0 0 436.533 4.001 50 30 IIEARN COc1ccccc1/C=N/n1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 ZINC000002381976 569292705 /nfs/dbraw/zinc/29/27/05/569292705.db2.gz ABIMSSMGKNRIRG-JFLMPSFJSA-N 0 0 436.475 4.310 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cc(C)cc(C)c1 ZINC000009281908 569294971 /nfs/dbraw/zinc/29/49/71/569294971.db2.gz ZEWDGHVOOGFBNP-BYNJWEBRSA-N 0 0 439.519 4.069 50 30 IIEARN Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 ZINC000002447814 569304483 /nfs/dbraw/zinc/30/44/83/569304483.db2.gz ADFBPXNSLCYWEP-CVKSISIWSA-N 0 0 441.516 4.190 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 ZINC000013114303 569310113 /nfs/dbraw/zinc/31/01/13/569310113.db2.gz MQCCJTMOQBRPCC-UHFFFAOYSA-N 0 0 447.542 4.369 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cccc(Br)c1 ZINC000014944625 569316217 /nfs/dbraw/zinc/31/62/17/569316217.db2.gz JABFBWOKJPSRLZ-HNNXBMFYSA-N 0 0 439.313 4.048 50 30 IIEARN CC(C)(C)OC(=O)N1CC(O)(CNC(=O)C(C)(C)c2csc(-c3cccs3)n2)C1 ZINC000328591351 569316919 /nfs/dbraw/zinc/31/69/19/569316919.db2.gz OMKVOPSYNLRTNN-UHFFFAOYSA-N 0 0 437.587 4.088 50 30 IIEARN CCOc1cc(Br)c(F)cc1NC(=O)CCn1ncc(=O)c2ccccc21 ZINC000328593788 569317428 /nfs/dbraw/zinc/31/74/28/569317428.db2.gz JLJZBNZBTOMBQE-UHFFFAOYSA-N 0 0 434.265 4.375 50 30 IIEARN N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(Cl)cc4)o3)S2)CC1 ZINC000019893038 569331791 /nfs/dbraw/zinc/33/17/91/569331791.db2.gz CXUAFEOWXBRMHI-XMHGGMMESA-N 0 0 426.929 4.102 50 30 IIEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1cc(F)ccc1F ZINC000020131943 569335456 /nfs/dbraw/zinc/33/54/56/569335456.db2.gz SZXNMPWAGKLDAO-BKUYFWCQSA-N 0 0 426.444 4.451 50 30 IIEARN COc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2cccc(C)c2)S1(=O)=O ZINC000020132699 569335462 /nfs/dbraw/zinc/33/54/62/569335462.db2.gz ZHIRFYWKMSRPLJ-HAHDFKILSA-N 0 0 434.517 4.490 50 30 IIEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C\C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 ZINC000096401140 569400521 /nfs/dbraw/zinc/40/05/21/569400521.db2.gz QAINPDHDKRCDLZ-SEYXRHQNSA-N 0 0 448.567 4.098 50 30 IIEARN Cc1ccc(OCc2nc(C#N)c(NC[C@H](c3ccccc3)N3CCOCC3)o2)c(C)c1 ZINC000028405398 569409937 /nfs/dbraw/zinc/40/99/37/569409937.db2.gz UOJONIBOOYIWBQ-JOCHJYFZSA-N 0 0 432.524 4.228 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 ZINC000002622553 569411176 /nfs/dbraw/zinc/41/11/76/569411176.db2.gz YSQOMSKJWRUKJP-BXKMTCNYSA-N 0 0 434.565 4.152 50 30 IIEARN C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002625948 569411814 /nfs/dbraw/zinc/41/18/14/569411814.db2.gz JNNHGQYCMWYGAC-UHFFFAOYSA-N 0 0 429.590 4.145 50 30 IIEARN CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OCC ZINC000002641267 569413778 /nfs/dbraw/zinc/41/37/78/569413778.db2.gz LAOZVJMABHVDRE-CQSZACIVSA-N 0 0 442.537 4.337 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000002641453 569413828 /nfs/dbraw/zinc/41/38/28/569413828.db2.gz MMCQXGJANYSTOY-NRFANRHFSA-N 0 0 443.960 4.386 50 30 IIEARN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1F ZINC000002729196 569418663 /nfs/dbraw/zinc/41/86/63/569418663.db2.gz IWEUJIXLRPZKFL-IPQBESIJSA-N 0 0 427.501 4.371 50 30 IIEARN N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCC2 ZINC000002882910 569424063 /nfs/dbraw/zinc/42/40/63/569424063.db2.gz HBYUSKUEWOQACI-UHFFFAOYSA-N 0 0 438.490 4.403 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc(CC)cc2c1=O ZINC000003229336 569442233 /nfs/dbraw/zinc/44/22/33/569442233.db2.gz HOMWEFYAAMVRNL-UHFFFAOYSA-N 0 0 429.567 4.336 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000003241016 569442557 /nfs/dbraw/zinc/44/25/57/569442557.db2.gz DSWSGFRDMZBJQA-UHFFFAOYSA-N 0 0 444.468 4.080 50 30 IIEARN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@@H](C)C2 ZINC000003309375 569445341 /nfs/dbraw/zinc/44/53/41/569445341.db2.gz FCEBQXFTZDQRAQ-ZIAGYGMSSA-N 0 0 440.521 4.105 50 30 IIEARN N#Cc1ccccc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000003320556 569445960 /nfs/dbraw/zinc/44/59/60/569445960.db2.gz SBVZMUVNFDXOSO-UHFFFAOYSA-N 0 0 440.434 4.346 50 30 IIEARN N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000003366831 569448185 /nfs/dbraw/zinc/44/81/85/569448185.db2.gz RNPQVCWCSGSQPV-UHFFFAOYSA-N 0 0 428.473 4.268 50 30 IIEARN C=CCn1c(SCc2nc(=O)c3c(C)c(C(C)=O)sc3[nH]2)nnc1-c1ccoc1C ZINC000003427643 569450628 /nfs/dbraw/zinc/45/06/28/569450628.db2.gz PSARZSNGDHVTLH-UHFFFAOYSA-N 0 0 441.538 4.134 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)cc1 ZINC000217696184 569451898 /nfs/dbraw/zinc/45/18/98/569451898.db2.gz GXSGOOBNBJRLSE-DSDJNCIMSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN CN1c2ccccc2S/C1=C1\SC(=Nc2nc[nH]n2)N(CCc2ccccc2)C1=O ZINC000004089396 569458791 /nfs/dbraw/zinc/45/87/91/569458791.db2.gz RZTUJKKOBHEMFF-NEFZQGAXSA-N 0 0 434.550 4.022 50 30 IIEARN CCNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccc(C)c(C)c2)c(OC)c1 ZINC000004207695 569460928 /nfs/dbraw/zinc/46/09/28/569460928.db2.gz OUTMXBHWJIPBCS-ZMOGYAJESA-N 0 0 435.977 4.241 50 30 IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N ZINC000008230973 569462486 /nfs/dbraw/zinc/46/24/86/569462486.db2.gz FEYOYAJUCWVXTJ-UHFFFAOYSA-N 0 0 427.578 4.314 50 30 IIEARN Cc1cc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)c(C)n1C[C@@H]1CCCO1 ZINC000008776449 569475418 /nfs/dbraw/zinc/47/54/18/569475418.db2.gz VBVLMGGJQFKWTD-IBGZPJMESA-N 0 0 436.537 4.297 50 30 IIEARN C=CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)c1 ZINC000008845291 569478768 /nfs/dbraw/zinc/47/87/68/569478768.db2.gz BFYQFPBUMQEABN-DEOSSOPVSA-N 0 0 433.508 4.319 50 30 IIEARN Cc1ccc(-n2nnnc2SCCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000008899134 569484013 /nfs/dbraw/zinc/48/40/13/569484013.db2.gz SWWXCPRMVJXHEW-UHFFFAOYSA-N 0 0 438.582 4.294 50 30 IIEARN CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000008917870 569486177 /nfs/dbraw/zinc/48/61/77/569486177.db2.gz PEDDBGCKUJLWLL-MTQZZVOLSA-N 0 0 441.568 4.475 50 30 biogenic IIEARN COc1cc(C#N)ccc1OCCCC(=O)Nc1cc(N2CCCC2=O)ccc1Cl ZINC000040133879 569490473 /nfs/dbraw/zinc/49/04/73/569490473.db2.gz TXUKQGXHEIZMGS-UHFFFAOYSA-N 0 0 427.888 4.145 50 30 IIEARN N#Cc1ccc(N2CCC(C(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)CC2)nc1 ZINC000040135082 569490636 /nfs/dbraw/zinc/49/06/36/569490636.db2.gz FNRZPKWHBXQELV-UHFFFAOYSA-N 0 0 449.942 4.370 50 30 IIEARN CCCCN(C(=O)COc1ccc(C#N)cc1OCC)c1ccc(N2CCOCC2)cc1 ZINC000040146265 569492243 /nfs/dbraw/zinc/49/22/43/569492243.db2.gz HVXINHMYCYTHPR-UHFFFAOYSA-N 0 0 437.540 4.006 50 30 IIEARN COc1ccccc1O[C@@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]1c1cccc(C#N)c1 ZINC000040157690 569494335 /nfs/dbraw/zinc/49/43/35/569494335.db2.gz NHFNFBMTFRNHAG-DQEYMECFSA-N 0 0 427.504 4.164 50 30 IIEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1cccc(Cl)c1 ZINC000009019115 569496843 /nfs/dbraw/zinc/49/68/43/569496843.db2.gz DRPWNMIZLMVSHV-UHFFFAOYSA-N 0 0 437.908 4.411 50 30 IIEARN COc1cccc(C(=O)OCCNc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)c1 ZINC000009042136 569497655 /nfs/dbraw/zinc/49/76/55/569497655.db2.gz SESIXSUVGDOZKY-UHFFFAOYSA-N 0 0 434.521 4.323 50 30 IIEARN CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(SC(F)F)cc3)S2)cc1 ZINC000009087023 569500740 /nfs/dbraw/zinc/50/07/40/569500740.db2.gz FSGOTHOQRXWADP-UXHMZNKVSA-N 0 0 434.537 4.232 50 30 IIEARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1 ZINC000009120999 569504141 /nfs/dbraw/zinc/50/41/41/569504141.db2.gz PSCINZQQTFHVKJ-SFHVURJKSA-N 0 0 446.580 4.461 50 30 IIEARN C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000009124170 569504311 /nfs/dbraw/zinc/50/43/11/569504311.db2.gz PICXYUVLISRQBD-NRFANRHFSA-N 0 0 425.872 4.190 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2OCC(C)(C)C1=O ZINC000009166853 569508933 /nfs/dbraw/zinc/50/89/33/569508933.db2.gz QPUGDDIGSKMGMU-UHFFFAOYSA-N 0 0 428.554 4.350 50 30 IIEARN CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sccc2C#N)c1 ZINC000009167894 569509081 /nfs/dbraw/zinc/50/90/81/569509081.db2.gz BBLFIPJFUZLEBA-UHFFFAOYSA-N 0 0 449.916 4.490 50 30 IIEARN Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1 ZINC000009215926 569512094 /nfs/dbraw/zinc/51/20/94/569512094.db2.gz SYEGFPVRWJRQEY-OAQYLSRUSA-N 0 0 428.448 4.136 50 30 IIEARN COc1ccccc1OCc1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@@H]3c1ccccc1 ZINC000009216235 569512157 /nfs/dbraw/zinc/51/21/57/569512157.db2.gz OUTDSCFJYGWVPI-QFIPXVFZSA-N 0 0 442.475 4.099 50 30 IIEARN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc32)cc1 ZINC000009244382 569515027 /nfs/dbraw/zinc/51/50/27/569515027.db2.gz KFJZYRMHJMUJGL-QHCPKHFHSA-N 0 0 444.560 4.216 50 30 IIEARN COc1cc([C@H]2c3c(N)c(C(C)=O)sc3NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000009267124 569517498 /nfs/dbraw/zinc/51/74/98/569517498.db2.gz KLGLPIZQUBXRJX-MRXNPFEDSA-N 0 0 428.510 4.123 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000009272273 569517887 /nfs/dbraw/zinc/51/78/87/569517887.db2.gz BFLRNQUESCXFIC-IEBWSBKVSA-N 0 0 442.855 4.006 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cccc(F)c1 ZINC000009289914 569519621 /nfs/dbraw/zinc/51/96/21/569519621.db2.gz NJPARKWPEMVSMO-UHFFFAOYSA-N 0 0 428.489 4.018 50 30 IIEARN COc1ccc(-c2nc(SCC(=O)N(CCC#N)c3cccc(Cl)c3)n[nH]2)cc1 ZINC000009339482 569523792 /nfs/dbraw/zinc/52/37/92/569523792.db2.gz MXNJWBGHPZNBOJ-UHFFFAOYSA-N 0 0 427.917 4.173 50 30 IIEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C)CC3)cc1 ZINC000009354706 569525125 /nfs/dbraw/zinc/52/51/25/569525125.db2.gz QFNFWFRHTADTAL-AWEZNQCLSA-N 0 0 431.583 4.027 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009356913 569525550 /nfs/dbraw/zinc/52/55/50/569525550.db2.gz CGADVZJJRVMLSY-DNVCBOLYSA-N 0 0 442.855 4.006 50 30 IIEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(N(C)C)cc2)no1 ZINC000009359041 569525670 /nfs/dbraw/zinc/52/56/70/569525670.db2.gz CGRWNSYCMYDWMU-HXUWFJFHSA-N 0 0 437.883 4.485 50 30 IIEARN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)ccc1Cl ZINC000009360797 569525811 /nfs/dbraw/zinc/52/58/11/569525811.db2.gz XJVIBKGLZQKHKD-KEBDBYFISA-N 0 0 425.861 4.068 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 ZINC000009375223 569527164 /nfs/dbraw/zinc/52/71/64/569527164.db2.gz SRYGCURNQLJXEM-MWTRTKDXSA-N 0 0 429.472 4.424 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@@H]2c1ccco1 ZINC000009429805 569533775 /nfs/dbraw/zinc/53/37/75/569533775.db2.gz KMRLMMIYKNJZOC-OAQYLSRUSA-N 0 0 442.475 4.464 50 30 IIEARN CCOC(=O)c1cnn(-c2nc(C)nc3sc(-c4ccccc4)cc32)c1/N=C/N(C)C ZINC000009438868 569535021 /nfs/dbraw/zinc/53/50/21/569535021.db2.gz JPGMBCNLILOVCK-YDZHTSKRSA-N 0 0 434.525 4.251 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009454162 569536677 /nfs/dbraw/zinc/53/66/77/569536677.db2.gz PGXCIDVZZSCENY-HSZRJFAPSA-N 0 0 445.446 4.375 50 30 IIEARN Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc(C#N)cc3)cccc2c1=O ZINC000009487011 569539636 /nfs/dbraw/zinc/53/96/36/569539636.db2.gz UPMOVIIASLAKDG-UHFFFAOYSA-N 0 0 438.439 4.436 50 30 IIEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524329 569544499 /nfs/dbraw/zinc/54/44/99/569544499.db2.gz CJSXMFIRBJITNA-SFHVURJKSA-N 0 0 436.581 4.315 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1[C@H]1COc2ccccc2O1 ZINC000009793441 569568307 /nfs/dbraw/zinc/56/83/07/569568307.db2.gz IVHINPWCMDVGEF-OAQYLSRUSA-N 0 0 448.548 4.196 50 30 IIEARN COC(=O)c1cc(/N=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C=C4C)cc(C(=O)OC)c1 ZINC000009971184 569576264 /nfs/dbraw/zinc/57/62/64/569576264.db2.gz MTVMRHUJJWAHCQ-LHLOQNFPSA-N 0 0 432.476 4.231 50 30 IIEARN Cc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C ZINC000012803804 121307946 /nfs/dbraw/zinc/30/79/46/121307946.db2.gz LMXINFFLTUZLOQ-NRFANRHFSA-N 0 0 432.615 4.337 50 30 IIEARN C#CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC ZINC000013471648 518316952 /nfs/dbraw/zinc/31/69/52/518316952.db2.gz IMCFVMXMGABFRP-HXUWFJFHSA-N 0 0 439.899 4.017 50 30 IIEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1 ZINC000064799349 518329301 /nfs/dbraw/zinc/32/93/01/518329301.db2.gz ARADCHRPCOSISQ-LJQANCHMSA-N 0 0 437.542 4.375 50 30 IIEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1 ZINC000064798701 518333193 /nfs/dbraw/zinc/33/31/93/518333193.db2.gz IRBVUSGBBKAVKG-LJQANCHMSA-N 0 0 437.542 4.375 50 30 IIEARN CC(=O)c1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1 ZINC000009663984 518344094 /nfs/dbraw/zinc/34/40/94/518344094.db2.gz DRABVGKWFWWRHW-UHFFFAOYSA-N 0 0 431.473 4.096 50 30 IIEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N(C)CCc3ccccn3)c(C)c2cc1Cl ZINC000009422122 518612180 /nfs/dbraw/zinc/61/21/80/518612180.db2.gz ZLYKPKPGMNCIIJ-UHFFFAOYSA-N 0 0 440.927 4.348 50 30 IIEARN C=C(C)CSc1nn(CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c(=S)s1 ZINC000012555452 518625133 /nfs/dbraw/zinc/62/51/33/518625133.db2.gz NXEAOHDLMHKJQS-UHFFFAOYSA-N 0 0 438.619 4.464 50 30 IIEARN C=CCN(CC(=O)Nc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000021283224 518755030 /nfs/dbraw/zinc/75/50/30/518755030.db2.gz YUPHBQSVCLTFOG-UHFFFAOYSA-N 0 0 440.487 4.446 50 30 IIEARN C=CCN(Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000020451396 518791710 /nfs/dbraw/zinc/79/17/10/518791710.db2.gz ASXLEKRTKLVHBF-XMMPIXPASA-N 0 0 435.593 4.331 50 30 IIEARN C=CCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000001833327 518880424 /nfs/dbraw/zinc/88/04/24/518880424.db2.gz PPGSUBVPZUEOGQ-RCCKNPSSSA-N 0 0 431.448 4.236 50 30 IIEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCCC)C1=O ZINC000097946677 518964465 /nfs/dbraw/zinc/96/44/65/518964465.db2.gz RWJRTTPHJTVSCL-ICFOKQHNSA-N 0 0 442.610 4.464 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000008857966 519022698 /nfs/dbraw/zinc/02/26/98/519022698.db2.gz KUUCUYPCPMGLTR-HSZRJFAPSA-N 0 0 426.472 4.425 50 30 IIEARN C=CCOc1cccc(C(=O)N2CCC(Cc3ccc(OC)cc3)(C(=O)OCC)CC2)c1 ZINC000012439065 519050799 /nfs/dbraw/zinc/05/07/99/519050799.db2.gz WTIMIVHZFSZTPA-UHFFFAOYSA-N 0 0 437.536 4.288 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCc2ccc(C)cc2)cc1 ZINC000046017768 519079159 /nfs/dbraw/zinc/07/91/59/519079159.db2.gz WQYDAKRJXMCWKZ-HXUWFJFHSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1cccc(C)c1 ZINC000046017839 519079307 /nfs/dbraw/zinc/07/93/07/519079307.db2.gz IZYMKLBHYKDBSP-LJQANCHMSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCc2ccccc2C)cc1 ZINC000046017758 519079970 /nfs/dbraw/zinc/07/99/70/519079970.db2.gz UFVVZVFGBXRHNV-HXUWFJFHSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCn1c(CN(C)Cc2nc3ccccc3n2C)nnc1SCc1cccc(F)c1 ZINC000012242102 519179464 /nfs/dbraw/zinc/17/94/64/519179464.db2.gz WZAFEOOCNHJTQX-UHFFFAOYSA-N 0 0 436.560 4.414 50 30 IIEARN C=CCn1c(CN(C)Cc2ccc3c(c2)OCCO3)nnc1SCc1cccc(F)c1 ZINC000055227006 519179477 /nfs/dbraw/zinc/17/94/77/519179477.db2.gz LIFKDWHQTMSBCL-UHFFFAOYSA-N 0 0 440.544 4.299 50 30 IIEARN C=CCn1c(SCC(=O)NC[C@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000013138119 519207508 /nfs/dbraw/zinc/20/75/08/519207508.db2.gz FYAAUHRVIGGBDE-AWEZNQCLSA-N 0 0 427.595 4.273 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O ZINC000009438632 519217927 /nfs/dbraw/zinc/21/79/27/519217927.db2.gz LZGJHTZCTLBSDY-UHFFFAOYSA-N 0 0 448.501 4.039 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2cc3ccccc3cc2c1=O ZINC000001465997 519218866 /nfs/dbraw/zinc/21/88/66/519218866.db2.gz HXKHBUSICRZBID-UHFFFAOYSA-N 0 0 431.517 4.475 50 30 IIEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@H]1COc2ccccc2O1 ZINC000008861277 519248847 /nfs/dbraw/zinc/24/88/47/519248847.db2.gz KKWAKOLMYDJZII-GOSISDBHSA-N 0 0 433.493 4.319 50 30 IIEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100874906 519262981 /nfs/dbraw/zinc/26/29/81/519262981.db2.gz XNDWEWBCSDXHKC-QOCHGBHMSA-N 0 0 430.327 4.351 50 30 IIEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2C1 ZINC000012378163 519629968 /nfs/dbraw/zinc/62/99/68/519629968.db2.gz ORWDGRUKMMAZKX-UHFFFAOYSA-N 0 0 443.484 4.036 50 30 IIEARN CC(C)CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021722527 519733443 /nfs/dbraw/zinc/73/34/43/519733443.db2.gz AGYBTMKVPFDEDO-VWLOTQADSA-N 0 0 435.524 4.339 50 30 IIEARN CCCCCCCCCCn1c(NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002520863 520026756 /nfs/dbraw/zinc/02/67/56/520026756.db2.gz GFRKQDVUQNRCHJ-UHFFFAOYSA-N 0 0 425.577 4.485 50 30 IIEARN CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccccc2O)C1 ZINC000012402110 520253176 /nfs/dbraw/zinc/25/31/76/520253176.db2.gz RKXQDQAEMQODGU-UHFFFAOYSA-N 0 0 446.503 4.093 50 30 IIEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1 ZINC000012418428 520316619 /nfs/dbraw/zinc/31/66/19/520316619.db2.gz AUBLQZXZMPGVNG-UHFFFAOYSA-N 0 0 430.508 4.273 50 30 IIEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020611610 520416479 /nfs/dbraw/zinc/41/64/79/520416479.db2.gz OPCCZQLYUPXLJG-MOSHPQCFSA-N 0 0 427.497 4.266 50 30 biogenic IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000100209227 520535798 /nfs/dbraw/zinc/53/57/98/520535798.db2.gz PSRBIYSLILBBPZ-SFQUDFHCSA-N 0 0 426.450 4.147 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036258300 520537030 /nfs/dbraw/zinc/53/70/30/520537030.db2.gz NBIKVGKVFKIWNP-LDADJPATSA-N 0 0 441.505 4.261 50 30 IIEARN CCCCN1C(=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000013514051 520562898 /nfs/dbraw/zinc/56/28/98/520562898.db2.gz VPACUJBKOGGFQQ-OAQYLSRUSA-N 0 0 440.437 4.142 50 30 IIEARN CCCCN1C(=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000013514049 520564331 /nfs/dbraw/zinc/56/43/31/520564331.db2.gz VPACUJBKOGGFQQ-NRFANRHFSA-N 0 0 440.437 4.142 50 30 IIEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 ZINC000012418410 520812582 /nfs/dbraw/zinc/81/25/82/520812582.db2.gz WVHBHHOPAQUFOE-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 ZINC000002082470 520821053 /nfs/dbraw/zinc/82/10/53/520821053.db2.gz MWKFNXKWFLEGFV-HSZRJFAPSA-N 0 0 448.475 4.185 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102504941 520841985 /nfs/dbraw/zinc/84/19/85/520841985.db2.gz XVMZZNUQYBOAST-MOBKVPTQSA-N 0 0 437.536 4.451 50 30 IIEARN CCOc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(OCC)c(OC)c3)C2=O)cc1OC ZINC000020115272 520849594 /nfs/dbraw/zinc/84/95/94/520849594.db2.gz VHDUICMGWBEXTM-AYRZQKSOSA-N 0 0 437.536 4.483 50 30 IIEARN CCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020790365 521312023 /nfs/dbraw/zinc/31/20/23/521312023.db2.gz BGAFNNLQKIGXJR-UHFFFAOYSA-N 0 0 432.568 4.110 50 30 IIEARN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000012340747 521349061 /nfs/dbraw/zinc/34/90/61/521349061.db2.gz NQEFZLHIBJRGNT-REWPJTCUSA-N 0 0 446.488 4.490 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@@H]2c2ccc(F)cc2F)cc1 ZINC000058306428 521481101 /nfs/dbraw/zinc/48/11/01/521481101.db2.gz SUOFIXIKGHXPIB-IBGZPJMESA-N 0 0 427.403 4.021 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1ccc(F)c(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973652 521849915 /nfs/dbraw/zinc/84/99/15/521849915.db2.gz OXXCZBBDUCVBIJ-UHFFFAOYSA-N 0 0 439.510 4.318 50 30 IIEARN CCc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000012820971 521866936 /nfs/dbraw/zinc/86/69/36/521866936.db2.gz HALYZLRYEUBOMK-UHFFFAOYSA-N 0 0 435.572 4.163 50 30 IIEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)C(C)C)c1)N(C)CC3)OCO2 ZINC000079190524 521885608 /nfs/dbraw/zinc/88/56/08/521885608.db2.gz ORAMXXVNHQUWDY-UHFFFAOYSA-N 0 0 436.508 4.039 50 30 biogenic IIEARN CNC(=S)N/N=C/c1ccc(OCCCOc2cc(C)ccc2C(C)C)c(OC)c1 ZINC000004598890 521928065 /nfs/dbraw/zinc/92/80/65/521928065.db2.gz XOJVDSMNSGLIAI-MFKUBSTISA-N 0 0 429.586 4.403 50 30 IIEARN COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc1 ZINC000013552061 522176661 /nfs/dbraw/zinc/17/66/61/522176661.db2.gz JGZRINNKRWTTRN-VGSWGCGISA-N 0 0 430.460 4.433 50 30 IIEARN COc1cc(C)c(CN(C)CC(=O)N(CCC#N)c2ccc(Cl)c(C)c2)cc1OC ZINC000012998032 522191310 /nfs/dbraw/zinc/19/13/10/522191310.db2.gz TZXBKFXGTWAYBM-UHFFFAOYSA-N 0 0 429.948 4.353 50 30 IIEARN COc1cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2c(C)nn(C)c2C)cc(OC)c1 ZINC000032972411 522629892 /nfs/dbraw/zinc/62/98/92/522629892.db2.gz CHXXJTGXMIPOHY-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN COC(=O)C(CC(=O)c1ccc(Cl)cc1)=Nc1ccc(I)cc1 ZINC000103615283 522739958 /nfs/dbraw/zinc/73/99/58/522739958.db2.gz GCHDDWRGFUWUSP-XNTDXEJSSA-N 0 0 441.652 4.296 50 30 IIEARN COC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257324 522895251 /nfs/dbraw/zinc/89/52/51/522895251.db2.gz UGAJUHSAXDFVMU-SFQUDFHCSA-N 0 0 441.505 4.174 50 30 IIEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc2c1OCCO2 ZINC000253414194 522925842 /nfs/dbraw/zinc/92/58/42/522925842.db2.gz WSSCAUUZBLZWCZ-GYXHFJGISA-N 0 0 446.411 4.117 50 30 biogenic IIEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000013568577 522957331 /nfs/dbraw/zinc/95/73/31/522957331.db2.gz BXRLGWNEKHBKBZ-CJNGLKHVSA-N 0 0 441.911 4.370 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(Cc4c(F)cccc4Cl)CC3=O)n2)cc1 ZINC000013570426 523161702 /nfs/dbraw/zinc/16/17/02/523161702.db2.gz LUIAOWWUYDSWMD-UHFFFAOYSA-N 0 0 429.904 4.323 50 30 IIEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)c(OC)c1 ZINC000054333087 523421338 /nfs/dbraw/zinc/42/13/38/523421338.db2.gz FJWDJWIIBSJHEM-RMORIDSASA-N 0 0 444.487 4.376 50 30 biogenic IIEARN COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1OCc1ccccc1 ZINC000013564604 523440125 /nfs/dbraw/zinc/44/01/25/523440125.db2.gz MBVGZWKNXKRDOJ-ZXVVBBHZSA-N 0 0 431.536 4.439 50 30 IIEARN COc1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1 ZINC000083309705 523467069 /nfs/dbraw/zinc/46/70/69/523467069.db2.gz DKNGGEHZVMFNQK-UFIXSJTLSA-N 0 0 448.342 4.048 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2F)Nc2cc(C)ccc2OC)c1C ZINC000032971806 523639530 /nfs/dbraw/zinc/63/95/30/523639530.db2.gz KQWKNPJWMTZWAK-UHFFFAOYSA-N 0 0 437.519 4.374 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2cccc(C(=O)OC)c2)c1C ZINC000032972216 523641455 /nfs/dbraw/zinc/64/14/55/523641455.db2.gz OUZSUJBYBNBODD-UHFFFAOYSA-N 0 0 447.539 4.013 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 ZINC000012385033 523664389 /nfs/dbraw/zinc/66/43/89/523664389.db2.gz UFPSIIOJOXIKRI-MPZARTNMSA-N 0 0 440.883 4.300 50 30 IIEARN CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N ZINC000008396563 523737475 /nfs/dbraw/zinc/73/74/75/523737475.db2.gz SEMLZSAPVHBXFG-VBKFSLOCSA-N 0 0 434.359 4.084 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000002190445 523968297 /nfs/dbraw/zinc/96/82/97/523968297.db2.gz ZXOHIGJZYPUQQR-LJQANCHMSA-N 0 0 437.458 4.499 50 30 IIEARN Cc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 ZINC000014671505 524158993 /nfs/dbraw/zinc/15/89/93/524158993.db2.gz VOQMAFZPLAFYPX-UHFFFAOYSA-N 0 0 426.524 4.324 50 30 IIEARN COc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973629 524376835 /nfs/dbraw/zinc/37/68/35/524376835.db2.gz XKHRMUNEVGEOJH-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN COc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020558782 524379316 /nfs/dbraw/zinc/37/93/16/524379316.db2.gz IDALKUWBQSWMJJ-HZHRSRAPSA-N 0 0 434.517 4.490 50 30 IIEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3cccs3)S2(=O)=O)cc1 ZINC000020575710 524485634 /nfs/dbraw/zinc/48/56/34/524485634.db2.gz WVHCMLRFWWIAEP-PDGQHHTCSA-N 0 0 430.576 4.282 50 30 IIEARN COc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O ZINC000020575774 524534318 /nfs/dbraw/zinc/53/43/18/524534318.db2.gz YWNZLZJGKRVHOM-UNOMPAQXSA-N 0 0 444.509 4.382 50 30 IIEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2cccc(Cl)c2)n1 ZINC000012407269 524582591 /nfs/dbraw/zinc/58/25/91/524582591.db2.gz SDSQAJQPDUQPQU-UHFFFAOYSA-N 0 0 446.942 4.478 50 30 IIEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN3C[C@@H](C)C[C@H](C)C3)C2=O)c1C ZINC000020685808 524666141 /nfs/dbraw/zinc/66/61/41/524666141.db2.gz NRBIGVKIJBQPEA-ISYVKRDMSA-N 0 0 449.624 4.276 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)c1 ZINC000054333103 524800906 /nfs/dbraw/zinc/80/09/06/524800906.db2.gz JCODDSGMHVPLDC-FMCGGJTJSA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102925748 525215599 /nfs/dbraw/zinc/21/55/99/525215599.db2.gz QKHUAFRWFQPFAR-GROYHEBESA-N 0 0 426.519 4.456 50 30 IIEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(O)cc2)cc1C ZINC000064775578 525255375 /nfs/dbraw/zinc/25/53/75/525255375.db2.gz RXMZQEBTCFWHOT-HSZRJFAPSA-N 0 0 428.492 4.480 50 30 IIEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(O)cc2)cc1C ZINC000064775577 525255485 /nfs/dbraw/zinc/25/54/85/525255485.db2.gz RXMZQEBTCFWHOT-QHCPKHFHSA-N 0 0 428.492 4.480 50 30 IIEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322464 525267982 /nfs/dbraw/zinc/26/79/82/525267982.db2.gz VPTUZPMVNOEBCF-ASSNKEHSSA-N 0 0 436.443 4.205 50 30 IIEARN CSCCc1[nH]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)nc1C ZINC000012372024 525599062 /nfs/dbraw/zinc/59/90/62/525599062.db2.gz AGYOTPQSQRPXCP-UHFFFAOYSA-N 0 0 439.610 4.453 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000013645019 525627193 /nfs/dbraw/zinc/62/71/93/525627193.db2.gz LVYPCTVLNOYBDH-KGVIQGDOSA-N 0 0 434.565 4.459 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000036006988 525627725 /nfs/dbraw/zinc/62/77/25/525627725.db2.gz LVYPCTVLNOYBDH-SVMVAKDDSA-N 0 0 434.565 4.459 50 30 IIEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)c1 ZINC000013319927 525675093 /nfs/dbraw/zinc/67/50/93/525675093.db2.gz MMYIHWJFFGRXQM-HSZRJFAPSA-N 0 0 445.519 4.361 50 30 IIEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)c1 ZINC000012418624 525804508 /nfs/dbraw/zinc/80/45/08/525804508.db2.gz XTLDIQPJNZYMLU-JXMROGBWSA-N 0 0 448.910 4.341 50 30 IIEARN CSc1ccc([C@H]2c3c(=O)[nH]c(=O)n(CC(C)C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012566138 526077170 /nfs/dbraw/zinc/07/71/70/526077170.db2.gz TYWGBUDKGAEYQC-GOSISDBHSA-N 0 0 439.581 4.115 50 30 IIEARN Oc1ccc(Br)cc1CN=Nc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 ZINC000012374762 526341416 /nfs/dbraw/zinc/34/14/16/526341416.db2.gz SARUFNHBEJKGPA-UFFVCSGVSA-N 0 0 443.692 4.359 50 30 IIEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000003321300 526443855 /nfs/dbraw/zinc/44/38/55/526443855.db2.gz BBXSRKVFLWZLIG-UHFFFAOYSA-N 0 0 440.670 4.294 50 30 IIEARN N#CCSc1ccccc1NC(=O)CNc1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000040115536 526477977 /nfs/dbraw/zinc/47/79/77/526477977.db2.gz YWZLYVDKLPFSGD-UHFFFAOYSA-N 0 0 429.567 4.069 50 30 IIEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(OCc2cccc(F)c2)cc1 ZINC000012428773 526527628 /nfs/dbraw/zinc/52/76/28/526527628.db2.gz IUOVPYDHUQHEMK-UHFFFAOYSA-N 0 0 443.463 4.143 50 30 IIEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(OCc2ccccc2)cc1 ZINC000012376541 526527722 /nfs/dbraw/zinc/52/77/22/526527722.db2.gz OHLKHIDXHRLENU-UHFFFAOYSA-N 0 0 425.473 4.004 50 30 IIEARN N#Cc1ccc(CN2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 ZINC000022785172 526615354 /nfs/dbraw/zinc/61/53/54/526615354.db2.gz DWWZVLQUISEMJZ-RUZDIDTESA-N 0 0 428.511 4.195 50 30 IIEARN N=C(NOC(=O)c1csc([N+](=O)[O-])c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012368998 526805248 /nfs/dbraw/zinc/80/52/48/526805248.db2.gz WVEBCSOMOQRYCT-UHFFFAOYSA-N 0 0 427.282 4.171 50 30 IIEARN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)ONC(=N)c1ccc([N+](=O)[O-])s1 ZINC000008648853 526842539 /nfs/dbraw/zinc/84/25/39/526842539.db2.gz HJWWKUMAQTVHJM-UHFFFAOYSA-N 0 0 441.252 4.404 50 30 IIEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccc(F)cc1 ZINC000020575623 527139088 /nfs/dbraw/zinc/13/90/88/527139088.db2.gz OAWSPBZQOCQHDW-UYRXBGFRSA-N 0 0 428.510 4.051 50 30 IIEARN Cc1nc2ccc(NC(=O)CCn3cnc4scc(-c5ccc(C)cc5)c4c3=O)cn2n1 ZINC000328592208 527140056 /nfs/dbraw/zinc/14/00/56/527140056.db2.gz NOPOFTFRQRJMRM-UHFFFAOYSA-N 0 0 444.520 4.463 50 30 IIEARN O=[N+]([O-])c1ccc(NN=Cc2cc(Br)c(I)o2)cc1 ZINC000009934767 527358788 /nfs/dbraw/zinc/35/87/88/527358788.db2.gz RXRKGHAGACQWEY-MKMNVTDBSA-N 0 0 436.003 4.001 50 30 IIEARN Cn1nc(C(F)(F)F)cc1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002157958 527551087 /nfs/dbraw/zinc/55/10/87/527551087.db2.gz ZRXAXIFYGBILBT-UHFFFAOYSA-N 0 0 442.259 4.244 50 30 IIEARN Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@H]1CCCCN21 ZINC000013015616 527552532 /nfs/dbraw/zinc/55/25/32/527552532.db2.gz YMNHSGMLOJCUGP-ATIYNZHBSA-N 0 0 436.519 4.206 50 30 IIEARN O=C(C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000012615104 527593091 /nfs/dbraw/zinc/59/30/91/527593091.db2.gz RQFLFUCTAYEBSS-LPYMAVHISA-N 0 0 444.163 4.140 50 30 IIEARN O=C(C=Cc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000036380127 527625028 /nfs/dbraw/zinc/62/50/28/527625028.db2.gz OGPHZWILOUDLLQ-VAWYXSNFSA-N 0 0 431.945 4.243 50 30 IIEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000626661 555512878 /nfs/dbraw/zinc/51/28/78/555512878.db2.gz GUKDKEPRCDDOHV-JOCHJYFZSA-N 0 0 441.524 4.166 50 30 IIEARN Cc1ccc(S(=O)(=O)N2C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc32)cc1 ZINC000000977199 555592669 /nfs/dbraw/zinc/59/26/69/555592669.db2.gz QHFJOXBQDXUAQC-JXAWBTAJSA-N 0 0 434.473 4.378 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)c(F)c1 ZINC000000996974 555598937 /nfs/dbraw/zinc/59/89/37/555598937.db2.gz IURVFGUBAOPXJT-HNNXBMFYSA-N 0 0 438.293 4.079 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000001019486 555603405 /nfs/dbraw/zinc/60/34/05/555603405.db2.gz VHFFXISNWBRURH-JOCHJYFZSA-N 0 0 433.460 4.384 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000001121093 555637892 /nfs/dbraw/zinc/63/78/92/555637892.db2.gz CFENGHJPJJQXTH-CQSZACIVSA-N 0 0 432.343 4.209 50 30 IIEARN COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC1CCCC1 ZINC000001126719 555641360 /nfs/dbraw/zinc/64/13/60/555641360.db2.gz BFYRFRWEDXJKFR-KRWDZBQOSA-N 0 0 439.375 4.161 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000001172917 555667951 /nfs/dbraw/zinc/66/79/51/555667951.db2.gz LKOFHTWKCOFSSD-HXUWFJFHSA-N 0 0 438.871 4.250 50 30 IIEARN Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001198837 555677913 /nfs/dbraw/zinc/67/79/13/555677913.db2.gz MAVYMFVQJUOPBU-UHFFFAOYSA-N 0 0 437.496 4.034 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000010537170 555693663 /nfs/dbraw/zinc/69/36/63/555693663.db2.gz RCLDSXKTGIKWMA-UHFFFAOYSA-N 0 0 427.526 4.047 50 30 IIEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C)cc2)cc1OC ZINC000001413343 555694600 /nfs/dbraw/zinc/69/46/00/555694600.db2.gz BJPWUVKKDKIGFO-QHCPKHFHSA-N 0 0 447.487 4.426 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000002190626 555756298 /nfs/dbraw/zinc/75/62/98/555756298.db2.gz RKCDYEZROCSWSM-FQEVSTJZSA-N 0 0 448.357 4.387 50 30 IIEARN N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cccc(Cl)c1 ZINC000002400404 555776058 /nfs/dbraw/zinc/77/60/58/555776058.db2.gz VXQQIPHLCWDMSP-LJQANCHMSA-N 0 0 426.929 4.312 50 30 IIEARN COc1ccc(NC(=S)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 ZINC000002506420 555784912 /nfs/dbraw/zinc/78/49/12/555784912.db2.gz MRNSLXGGYYRZJO-BUVRLJJBSA-N 0 0 435.505 4.244 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002757392 555811541 /nfs/dbraw/zinc/81/15/41/555811541.db2.gz PRDMVRFMMQZSIN-NRFANRHFSA-N 0 0 443.565 4.316 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002774676 555817167 /nfs/dbraw/zinc/81/71/67/555817167.db2.gz AUSFDACMLSVDNA-OAQYLSRUSA-N 0 0 445.581 4.301 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)COc1ccccc1 ZINC000034863929 555925545 /nfs/dbraw/zinc/92/55/45/555925545.db2.gz YDPLHDYZYJWFDQ-UHFFFAOYSA-N 0 0 436.483 4.041 50 30 IIEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1Cl ZINC000003646469 555943567 /nfs/dbraw/zinc/94/35/67/555943567.db2.gz GQJZEAUVZNHHKK-OAHLLOKOSA-N 0 0 440.286 4.028 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)o1 ZINC000004763576 556010577 /nfs/dbraw/zinc/01/05/77/556010577.db2.gz IGEFJQVZRHRHQP-MCVWCKRISA-N 0 0 441.524 4.077 50 30 IIEARN COC1(OC)[C@]2(Cl)c3c(c(O)cc(-c4ccccc4)c3O)[C@@]1(Cl)C(Cl)=C2Cl ZINC000008398320 556164719 /nfs/dbraw/zinc/16/47/19/556164719.db2.gz SUOANTXAOZRWDV-DECQCQTCSA-N 0 0 448.129 4.115 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1)c1ccc(Br)cc1 ZINC000008715459 556201761 /nfs/dbraw/zinc/20/17/61/556201761.db2.gz WNTLJTXVPRYBGN-PBHICJAKSA-N 0 0 448.338 4.268 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008738533 556205479 /nfs/dbraw/zinc/20/54/79/556205479.db2.gz AEURQCRTBBWPAS-QFIPXVFZSA-N 0 0 449.482 4.090 50 30 IIEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)C=Cc2ccco2)n1 ZINC000008769440 556212975 /nfs/dbraw/zinc/21/29/75/556212975.db2.gz ZELTZMOILOXYSD-MDZDMXLPSA-N 0 0 428.496 4.008 50 30 IIEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000009089037 556245891 /nfs/dbraw/zinc/24/58/91/556245891.db2.gz CCOXEUYHIKQTTB-MJGOQNOKSA-N 0 0 442.309 4.206 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)c1 ZINC000009110325 556247395 /nfs/dbraw/zinc/24/73/95/556247395.db2.gz OYHASEGGJCHDRX-HSZRJFAPSA-N 0 0 445.471 4.495 50 30 IIEARN COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@@H]3CCCO3)C1=O)OCO2 ZINC000009262974 556270186 /nfs/dbraw/zinc/27/01/86/556270186.db2.gz LGVFZNPAUPYVNH-PGWMRIASSA-N 0 0 438.505 4.207 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1OC ZINC000009329127 556282283 /nfs/dbraw/zinc/28/22/83/556282283.db2.gz HRRFMAVIZPYBEG-QFIPXVFZSA-N 0 0 439.508 4.097 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009354861 556284726 /nfs/dbraw/zinc/28/47/26/556284726.db2.gz JAUSFTUDCKLVEX-SFHVURJKSA-N 0 0 446.290 4.452 50 30 IIEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009512401 556295717 /nfs/dbraw/zinc/29/57/17/556295717.db2.gz QMRFHSDRIWBWCB-NRFANRHFSA-N 0 0 449.434 4.292 50 30 IIEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)cc1C ZINC000013752075 556299402 /nfs/dbraw/zinc/29/94/02/556299402.db2.gz SBHQLHJWSYMOME-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000010013621 556322327 /nfs/dbraw/zinc/32/23/27/556322327.db2.gz FADBZSSCRSGZHE-QFIPXVFZSA-N 0 0 436.483 4.450 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(Cc4ccc(Cl)s4)CC3)sc2C1 ZINC000022929029 556403060 /nfs/dbraw/zinc/40/30/60/556403060.db2.gz HRLTXUNUZJYUNH-AWEZNQCLSA-N 0 0 449.045 4.216 50 30 IIEARN C=CCN(c1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)S(C)(=O)=O ZINC000003017155 556412017 /nfs/dbraw/zinc/41/20/17/556412017.db2.gz RYDPFOURQXWYDA-UHFFFAOYSA-N 0 0 436.533 4.470 50 30 IIEARN O=C(CN1C(=O)C(=NNc2ccccc2)c2cc(Br)ccc21)Nc1ccccc1 ZINC000015774694 556550475 /nfs/dbraw/zinc/55/04/75/556550475.db2.gz JZYNFTLLQIZTMF-QLYXXIJNSA-N 0 0 449.308 4.251 50 30 IIEARN CCCC(=O)C1=C(c2ccc(OCC)cc2)N(C(=O)CCC)n2c(CC)nnc2S1 ZINC000015881882 556560477 /nfs/dbraw/zinc/56/04/77/556560477.db2.gz QYNXPZDHQRQRMS-UHFFFAOYSA-N 0 0 428.558 4.348 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccccc3OC)C2=O)cc1 ZINC000015930113 556565169 /nfs/dbraw/zinc/56/51/69/556565169.db2.gz FYZLTRHPPCHDFF-HXUWFJFHSA-N 0 0 441.553 4.146 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc2ccccc21 ZINC000033936415 556570029 /nfs/dbraw/zinc/57/00/29/556570029.db2.gz MJDRNAFGILWDRT-JEWAVWJGSA-N 0 0 433.504 4.016 50 30 IIEARN COc1ccc(Br)cc1[C@@H]1[C@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N ZINC000034849579 556583434 /nfs/dbraw/zinc/58/34/34/556583434.db2.gz VUSNCTCZOOUHEM-VSKRKVRLSA-N 0 0 448.320 4.448 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1Oc1ccccc1 ZINC000034887540 556585494 /nfs/dbraw/zinc/58/54/94/556585494.db2.gz BCVGIQZNSYGIIU-UHFFFAOYSA-N 0 0 435.505 4.202 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCc1c(C)nn(C)c1C ZINC000032972268 556590026 /nfs/dbraw/zinc/59/00/26/556590026.db2.gz SQZGGEYGRPNBLG-UHFFFAOYSA-N 0 0 425.920 4.097 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(C)cc2C)c1C ZINC000032971822 556590345 /nfs/dbraw/zinc/59/03/45/556590345.db2.gz AXSXXDMNRWXJLU-UHFFFAOYSA-N 0 0 447.539 4.263 50 30 IIEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1 ZINC000032972499 556590697 /nfs/dbraw/zinc/59/06/97/556590697.db2.gz BRPFJHPLDUJDSI-UHFFFAOYSA-N 0 0 446.555 4.010 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2cccc(C)c2)c1C ZINC000032973279 556593658 /nfs/dbraw/zinc/59/36/58/556593658.db2.gz SJBLAORBOVYPDK-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1)NCCc1c(C)nn(C)c1C ZINC000032973554 556594365 /nfs/dbraw/zinc/59/43/65/556594365.db2.gz WDNGHVSUUWLNLI-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984484 556603846 /nfs/dbraw/zinc/60/38/46/556603846.db2.gz BAWSTNANCPNXMH-UHFFFAOYSA-N 0 0 446.484 4.225 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000100556083 556618861 /nfs/dbraw/zinc/61/88/61/556618861.db2.gz XJSQYBFTSRJNRL-JEFHYQBXSA-N 0 0 444.462 4.166 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1F ZINC000016729237 556631396 /nfs/dbraw/zinc/63/13/96/556631396.db2.gz SNEIONPASPPMCK-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1 ZINC000016805668 556643698 /nfs/dbraw/zinc/64/36/98/556643698.db2.gz GRJZCJLZOZWRKB-QFIPXVFZSA-N 0 0 449.507 4.324 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000017095651 556659106 /nfs/dbraw/zinc/65/91/06/556659106.db2.gz LFOWEALHGJSWDC-IWIPYMOSSA-N 0 0 427.913 4.295 50 30 IIEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017113606 556668112 /nfs/dbraw/zinc/66/81/12/556668112.db2.gz HMUZBMWLXXEOOR-MRXNPFEDSA-N 0 0 440.525 4.379 50 30 IIEARN Cc1ccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000017780343 556679312 /nfs/dbraw/zinc/67/93/12/556679312.db2.gz PLNXGAUVZFFSJP-QAPVCMJZSA-N 0 0 437.455 4.129 50 30 IIEARN CN=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018188821 556686055 /nfs/dbraw/zinc/68/60/55/556686055.db2.gz WUFPSWBWHJVWRJ-INIZCTEOSA-N 0 0 438.336 4.274 50 30 IIEARN CCOc1cc(C=NNC(N)=S)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000252627618 556692893 /nfs/dbraw/zinc/69/28/93/556692893.db2.gz RYBPCYGIVRWBDI-UHFFFAOYSA-N 0 0 442.766 4.247 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000100951298 556699868 /nfs/dbraw/zinc/69/98/68/556699868.db2.gz LZSVNNWHXDWLQW-INIZCTEOSA-N 0 0 429.929 4.262 50 30 IIEARN Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nn21 ZINC000013644472 556705403 /nfs/dbraw/zinc/70/54/03/556705403.db2.gz AFEUWCZPVPHPNF-GFCCVEGCSA-N 0 0 445.552 4.057 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019629838 556832103 /nfs/dbraw/zinc/83/21/03/556832103.db2.gz YRQJSHGZUITBET-RCDICMHDSA-N 0 0 439.533 4.300 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000019644049 556839037 /nfs/dbraw/zinc/83/90/37/556839037.db2.gz ISLRYADWDHMGDK-QFEZKATASA-N 0 0 445.903 4.434 50 30 IIEARN Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022998724 556841352 /nfs/dbraw/zinc/84/13/52/556841352.db2.gz MGEOPCSDYFOBEJ-UHFFFAOYSA-N 0 0 440.956 4.109 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O ZINC000097954548 556850580 /nfs/dbraw/zinc/85/05/80/556850580.db2.gz BNPCNBDOKLSKQU-IBGZPJMESA-N 0 0 437.588 4.353 50 30 IIEARN COc1ccc(S(=O)(=O)Nc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc2)cc1 ZINC000033122866 556863658 /nfs/dbraw/zinc/86/36/58/556863658.db2.gz FZBZRONHLLRLLP-UHFFFAOYSA-N 0 0 432.461 4.085 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccncc2)cc1 ZINC000019770473 556912739 /nfs/dbraw/zinc/91/27/39/556912739.db2.gz ZCTQSLLTLQQLJQ-HSZRJFAPSA-N 0 0 432.520 4.438 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019880548 556937058 /nfs/dbraw/zinc/93/70/58/556937058.db2.gz RVBRCTZLHOTVHC-HOYKHHGWSA-N 0 0 431.488 4.340 50 30 IIEARN COc1cc([C@@H]2c3c(C)nn(Cc4ccccc4)c3OC3=C2C(=O)CCC3)cc(OC)c1O ZINC000020085980 556979044 /nfs/dbraw/zinc/97/90/44/556979044.db2.gz MEWIEYJZJKSWJA-HSZRJFAPSA-N 0 0 446.503 4.494 50 30 IIEARN CCCCCCCC1CCC(C(=O)N[C@@H](CCSC)C(=O)NCC(=O)OCC)CC1 ZINC000097995706 557003694 /nfs/dbraw/zinc/00/36/94/557003694.db2.gz FYVKNVSLTDCSSY-MHJFOBGBSA-N 0 0 442.666 4.071 50 30 IIEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1C#N ZINC000011329652 557090993 /nfs/dbraw/zinc/09/09/93/557090993.db2.gz CFEFXNJZNQZYPQ-UHFFFAOYSA-N 0 0 448.832 4.438 50 30 IIEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)cc1O ZINC000033321150 557106098 /nfs/dbraw/zinc/10/60/98/557106098.db2.gz NOMOXJQEHMDEST-WNSKOXEYSA-N 0 0 448.475 4.370 50 30 IIEARN C=CCN1CCN(S(=O)(=O)c2nc(-c3ccccc3)oc2-c2ccc(Cl)cc2)CC1 ZINC000585152340 557112805 /nfs/dbraw/zinc/11/28/05/557112805.db2.gz QWQCUCRFTMHDRL-UHFFFAOYSA-N 0 0 443.956 4.154 50 30 IIEARN N#Cc1cc2c(nc1S[C@@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CCCC2 ZINC000000688318 557136141 /nfs/dbraw/zinc/13/61/41/557136141.db2.gz GAEXVARTSRSZBO-QGZVFWFLSA-N 0 0 442.338 4.019 50 30 IIEARN C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000751909 557168296 /nfs/dbraw/zinc/16/82/96/557168296.db2.gz GRUIFRPVGBHDFK-UHFFFAOYSA-N 0 0 426.563 4.470 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000009327528 557186690 /nfs/dbraw/zinc/18/66/90/557186690.db2.gz HDXRNGUOJFMXBU-UHFFFAOYSA-N 0 0 433.537 4.189 50 30 IIEARN CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1 ZINC000100822147 557188246 /nfs/dbraw/zinc/18/82/46/557188246.db2.gz DGHVTGHUMONQMT-QYQHSDTDSA-N 0 0 445.500 4.015 50 30 IIEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000009426808 557188595 /nfs/dbraw/zinc/18/85/95/557188595.db2.gz TWIKGKOYONKXSB-UHFFFAOYSA-N 0 0 440.956 4.331 50 30 IIEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cc(F)ccc1F ZINC000000803966 557222543 /nfs/dbraw/zinc/22/25/43/557222543.db2.gz VJHXZICHIINQCJ-UHFFFAOYSA-N 0 0 425.416 4.358 50 30 IIEARN COc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000018197193 557248639 /nfs/dbraw/zinc/24/86/39/557248639.db2.gz YAVBPJMDFCCMEX-NRFANRHFSA-N 0 0 425.481 4.294 50 30 IIEARN Nc1nc2n(n1)[C@H](c1ccccc1Br)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200660 557249411 /nfs/dbraw/zinc/24/94/11/557249411.db2.gz QWIKRBULBYREHY-DYZYQPBXSA-N 0 0 442.342 4.100 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(Cl)c3)C2)cc1OC ZINC000018200882 557249425 /nfs/dbraw/zinc/24/94/25/557249425.db2.gz MPOSXROIAVQGNF-QRQCRPRQSA-N 0 0 436.899 4.364 50 30 IIEARN Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200672 557249448 /nfs/dbraw/zinc/24/94/48/557249448.db2.gz VMLUUVSFVYVBSU-PIGZYNQJSA-N 0 0 447.442 4.236 50 30 IIEARN c1ccc2c(c1)nc(SCCSc1nc3ccccc3n1C[C@H]1CO1)n2C[C@@H]1CO1 ZINC000018283509 557256008 /nfs/dbraw/zinc/25/60/08/557256008.db2.gz ZEYAGYHGZLRXAY-IYBDPMFKSA-N 0 0 438.578 4.068 50 30 IIEARN CCCCn1cnc2c(c1=N)[C@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)O2 ZINC000101118942 557256953 /nfs/dbraw/zinc/25/69/53/557256953.db2.gz HQNIWZHNBFWAOC-HXUWFJFHSA-N 0 0 437.540 4.347 50 30 IIEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OC)c(OC)c1OC ZINC000101285009 557267595 /nfs/dbraw/zinc/26/75/95/557267595.db2.gz MJFQYDXAZBYEKD-IBGZPJMESA-N 0 0 444.532 4.106 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000101287890 557268116 /nfs/dbraw/zinc/26/81/16/557268116.db2.gz FFNOHYYCOGZDCF-HOGKFDNTSA-N 0 0 446.459 4.183 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000101287891 557268291 /nfs/dbraw/zinc/26/82/91/557268291.db2.gz FFNOHYYCOGZDCF-MOBKVPTQSA-N 0 0 446.459 4.183 50 30 IIEARN CCCCCCCCCC(=O)N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl ZINC000100701888 557270543 /nfs/dbraw/zinc/27/05/43/557270543.db2.gz QFQMIHSQRNTTHU-OAHLLOKOSA-N 0 0 446.872 4.146 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1cc(C)ccc1C ZINC000101389330 557282709 /nfs/dbraw/zinc/28/27/09/557282709.db2.gz YBSYWGMDARDARS-JOCHJYFZSA-N 0 0 437.565 4.276 50 30 IIEARN C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014129338 557308670 /nfs/dbraw/zinc/30/86/70/557308670.db2.gz BEKQUSRWQSNFLD-GFCCVEGCSA-N 0 0 444.611 4.104 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000002851859 557313414 /nfs/dbraw/zinc/31/34/14/557313414.db2.gz NCNAPPNLNXEZRF-UHFFFAOYSA-N 0 0 426.517 4.242 50 30 IIEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCCC)cc4)c(=O)n3n2)cc1 ZINC000033168213 557326047 /nfs/dbraw/zinc/32/60/47/557326047.db2.gz ICYBRDAJOBHAJR-LTGZKZEYSA-N 0 0 433.533 4.109 50 30 IIEARN CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)s1)C1CC1 ZINC000014244228 557328573 /nfs/dbraw/zinc/32/85/73/557328573.db2.gz UFNQTLAQJJOAHH-JTQLQIEISA-N 0 0 435.962 4.088 50 30 IIEARN COc1cc2c(cc1OC)[C@H](C1C(=O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 ZINC000105339944 557330709 /nfs/dbraw/zinc/33/07/09/557330709.db2.gz COJQBQDSHLJXCL-OAQYLSRUSA-N 0 0 426.509 4.397 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102604611 557358082 /nfs/dbraw/zinc/35/80/82/557358082.db2.gz IZCCMKLAWVBOIJ-JHSICFKJSA-N 0 0 432.501 4.401 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000102550583 557358384 /nfs/dbraw/zinc/35/83/84/557358384.db2.gz ZRPDKZKFJPKDFM-HOGKFDNTSA-N 0 0 447.512 4.184 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102559593 557358868 /nfs/dbraw/zinc/35/88/68/557358868.db2.gz YMYMBBXEWVXVJP-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000102663892 557362337 /nfs/dbraw/zinc/36/23/37/557362337.db2.gz MQBLTUUSRBXJPR-SPKPZRPVSA-N 0 0 447.516 4.105 50 30 IIEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 ZINC000044166828 557364831 /nfs/dbraw/zinc/36/48/31/557364831.db2.gz WMFACRLOQKKCDZ-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000102735426 557372922 /nfs/dbraw/zinc/37/29/22/557372922.db2.gz YNSGBVVNGOBZJT-LEQIOXTRSA-N 0 0 426.472 4.027 50 30 IIEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000102738741 557380198 /nfs/dbraw/zinc/38/01/98/557380198.db2.gz CYYBGHNGGBZPCC-SELCWUDQSA-N 0 0 439.924 4.430 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102806251 557386903 /nfs/dbraw/zinc/38/69/03/557386903.db2.gz LQSPIZNHMAEIMB-ZHHPLPSFSA-N 0 0 444.487 4.111 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 ZINC000102798894 557389384 /nfs/dbraw/zinc/38/93/84/557389384.db2.gz BDSFHJYBTDXPDF-HVESIFNPSA-N 0 0 426.519 4.456 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102801373 557390849 /nfs/dbraw/zinc/39/08/49/557390849.db2.gz SUQXCPCALRSUJC-HVESIFNPSA-N 0 0 426.519 4.456 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)cc1C ZINC000102872770 557395894 /nfs/dbraw/zinc/39/58/94/557395894.db2.gz QWXYELGTFYIHIE-AYWGPLOBSA-N 0 0 444.487 4.029 50 30 IIEARN CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000102865987 557404425 /nfs/dbraw/zinc/40/44/25/557404425.db2.gz HYSXNTHYNRAVMI-JBCNATCCSA-N 0 0 426.944 4.412 50 30 IIEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C ZINC000102876998 557406675 /nfs/dbraw/zinc/40/66/75/557406675.db2.gz ZQVYWDXYALKQJF-GHNGSUTGSA-N 0 0 448.500 4.255 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102883298 557408716 /nfs/dbraw/zinc/40/87/16/557408716.db2.gz VGZWDMMTAISYOE-WOOAAIBNSA-N 0 0 444.325 4.216 50 30 IIEARN O=C(NC1=CC(=C2Nc3ccccc3S2)C(=O)C=C1)c1cc([N+](=O)[O-])ccc1Cl ZINC000102900506 557411474 /nfs/dbraw/zinc/41/14/74/557411474.db2.gz AUTNSJOJWTYGPE-XSFVSMFZSA-N 0 0 425.853 4.430 50 30 IIEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Br)c1 ZINC000104083747 557449784 /nfs/dbraw/zinc/44/97/84/557449784.db2.gz KAXBUXAXPKQKFG-CQSZACIVSA-N 0 0 436.265 4.181 50 30 IIEARN COc1ccc(CCN2C(N)=C(C#N)[C@@]3(c4ccccc4NC3=O)C3=C2CCCC3)cc1 ZINC000104494699 557456557 /nfs/dbraw/zinc/45/65/57/557456557.db2.gz ZLGBBTWJNVRPHZ-QFQXNSOFSA-N 0 0 426.520 4.389 50 30 IIEARN O=C(N/C(=N/c1ccc(Br)cc1)NCc1ccncc1)c1cccc(F)c1 ZINC000045939898 557548603 /nfs/dbraw/zinc/54/86/03/557548603.db2.gz BGZAJFCGJTVVHL-UHFFFAOYSA-N 0 0 427.277 4.191 50 30 IIEARN COc1ccccc1NC(=NCc1ccncc1)NC(=O)c1ccc(Br)cc1 ZINC000045940669 557549071 /nfs/dbraw/zinc/54/90/71/557549071.db2.gz OJBJSIDTGVJZCF-UHFFFAOYSA-N 0 0 439.313 4.060 50 30 IIEARN CN(C[C@@H](CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1)C(=O)CC1CCCC1 ZINC000601014563 557629910 /nfs/dbraw/zinc/62/99/10/557629910.db2.gz WNKFFXGNKGOYEY-MRXNPFEDSA-N 0 0 436.401 4.482 50 30 IIEARN COc1cc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)c([N+](=O)[O-])cc1OC(F)F ZINC000025049500 557856667 /nfs/dbraw/zinc/85/66/67/557856667.db2.gz DDSZCLNGAITVFC-UHFFFAOYSA-N 0 0 447.350 4.126 50 30 IIEARN N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@@](=O)C(F)(F)F ZINC000003872568 562939201 /nfs/dbraw/zinc/93/92/01/562939201.db2.gz ZOCSXAVNDGMNBV-SANMLTNESA-N 0 0 437.152 4.279 50 30 in-man IIEARN COc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)c1 ZINC000008593207 562952618 /nfs/dbraw/zinc/95/26/18/562952618.db2.gz JUNGNKOIVHAZNI-UHFFFAOYSA-N 0 0 443.528 4.021 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000001010237 568651831 /nfs/dbraw/zinc/65/18/31/568651831.db2.gz SPAGIGQSGXREBY-JOCHJYFZSA-N 0 0 436.483 4.450 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2Cl)cc1 ZINC000001101090 568657857 /nfs/dbraw/zinc/65/78/57/568657857.db2.gz AUFFWPHMKSNARH-FQEVSTJZSA-N 0 0 439.895 4.383 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4cccc(Cl)c4)CC3=O)n2)cc1OC ZINC000003229500 568743389 /nfs/dbraw/zinc/74/33/89/568743389.db2.gz SHGXWMLWFRFAOE-UHFFFAOYSA-N 0 0 427.913 4.197 50 30 IIEARN COc1cc(Br)c(Br)c(/C=N/c2ccc3c(c2)OCCO3)c1O ZINC000001435124 568795859 /nfs/dbraw/zinc/79/58/59/568795859.db2.gz WBPFLHBDJFNQNF-UFWORHAWSA-N 0 0 443.091 4.448 50 30 IIEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)sc2c1CCCCC2 ZINC000084388137 568797565 /nfs/dbraw/zinc/79/75/65/568797565.db2.gz IRHXAWUGKYAXPV-UHFFFAOYSA-N 0 0 428.457 4.434 50 30 IIEARN COc1cc(OC)cc(C(=O)N/C(=N/c2ccc(Cl)cc2C)NCc2ccncc2)c1 ZINC000015729819 568813705 /nfs/dbraw/zinc/81/37/05/568813705.db2.gz UGAWJQHFPXIIPL-UHFFFAOYSA-N 0 0 438.915 4.268 50 30 IIEARN COc1ccc(C2=NC(=S)N3c4cc(C#N)c(C#N)cc4N[C@@]3(c3ccccc3)C2)cc1 ZINC000085408669 568817861 /nfs/dbraw/zinc/81/78/61/568817861.db2.gz MXJBEYXPLOJJMA-VWLOTQADSA-N 0 0 435.512 4.453 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2C)C1 ZINC000012062054 568821221 /nfs/dbraw/zinc/82/12/21/568821221.db2.gz ABQDNRDTZCJHFT-HXUWFJFHSA-N 0 0 428.536 4.066 50 30 IIEARN C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000001127908 568833316 /nfs/dbraw/zinc/83/33/16/568833316.db2.gz RMDCFYSRXQTSJC-IBGZPJMESA-N 0 0 427.888 4.091 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])cc1)N(C(C)=O)c1ccccc1-2 ZINC000002113427 568834643 /nfs/dbraw/zinc/83/46/43/568834643.db2.gz FMKZXCFXTPFMPK-FQEVSTJZSA-N 0 0 435.465 4.169 50 30 IIEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)cc1Cl ZINC000006143374 568845585 /nfs/dbraw/zinc/84/55/85/568845585.db2.gz UTUNGRIWTTUHBB-AUEPDCJTSA-N 0 0 448.310 4.204 50 30 IIEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CCC([C@@H](O)c3ccccc3)CC2)c1C#N ZINC000026120225 568852535 /nfs/dbraw/zinc/85/25/35/568852535.db2.gz CRNOHMFKNHAJFM-VWLOTQADSA-N 0 0 434.584 4.476 50 30 IIEARN C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000025207585 568861718 /nfs/dbraw/zinc/86/17/18/568861718.db2.gz VGXCHVYKRGPMMU-MRXNPFEDSA-N 0 0 446.623 4.090 50 30 IIEARN C=CCn1c(SCC(=O)N(C)[C@H]2CCCc3ccccc32)nc2ccsc2c1=O ZINC000026085904 568862650 /nfs/dbraw/zinc/86/26/50/568862650.db2.gz QGBRDVBFMSWTRA-SFHVURJKSA-N 0 0 425.579 4.272 50 30 IIEARN C=CCn1c(Sc2ncc([N+](=O)[O-])c(NC3CC3)n2)nnc1-c1ccc(Cl)cc1 ZINC000026698794 568862856 /nfs/dbraw/zinc/86/28/56/568862856.db2.gz WZBCKVKKQYMJCH-UHFFFAOYSA-N 0 0 429.893 4.208 50 30 IIEARN COc1cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)ccc1OC(C)C ZINC000016037862 568868427 /nfs/dbraw/zinc/86/84/27/568868427.db2.gz ZZKAOIBBAKYKHH-ISJGIBHGSA-N 0 0 427.504 4.473 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000006281083 568881914 /nfs/dbraw/zinc/88/19/14/568881914.db2.gz MXQIDNGMPRHHHE-JOCHJYFZSA-N 0 0 430.460 4.326 50 30 IIEARN CCN1c2ccc(CNC(=O)c3ccc(C#N)cc3F)cc2Sc2ncccc2C1=O ZINC000064759639 568952091 /nfs/dbraw/zinc/95/20/91/568952091.db2.gz ZCNIJSYCWAMQKW-UHFFFAOYSA-N 0 0 432.480 4.154 50 30 IIEARN Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1NC(=O)c1ccco1 ZINC000013147772 569125692 /nfs/dbraw/zinc/12/56/92/569125692.db2.gz NXDJDCGFMFVEFX-UHFFFAOYSA-N 0 0 437.839 4.161 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccco2)CC(=O)O3)C1=O ZINC000524730705 569126086 /nfs/dbraw/zinc/12/60/86/569126086.db2.gz TWFFWHARMWKWHH-IZBZYRJBSA-N 0 0 448.427 4.363 50 30 biogenic IIEARN Cc1ccccc1CN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000010059100 569152066 /nfs/dbraw/zinc/15/20/66/569152066.db2.gz VTKMMIFQVPYGTK-GMTSLGDESA-N 0 0 441.483 4.131 50 30 IIEARN CC[C@@H](C)c1ccc(OCCCOc2c(/C=N/NC(=S)NC)cccc2OC)cc1 ZINC000004590012 569155424 /nfs/dbraw/zinc/15/54/24/569155424.db2.gz LIDJSCRZFDSQTR-GZPJKGAFSA-N 0 0 429.586 4.484 50 30 IIEARN Cc1ccc(-c2csc(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)n2)cc1 ZINC000013577385 569156003 /nfs/dbraw/zinc/15/60/03/569156003.db2.gz UEYJEVOOIWFBOZ-UHFFFAOYSA-N 0 0 446.561 4.447 50 30 IIEARN Cc1oc(C)c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c1C ZINC000016698512 569159675 /nfs/dbraw/zinc/15/96/75/569159675.db2.gz QRJQSEDTFKLRPG-UHFFFAOYSA-N 0 0 437.471 4.478 50 30 IIEARN COc1cc(/C=C/c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc(OC)c1OC ZINC000016768460 569161323 /nfs/dbraw/zinc/16/13/23/569161323.db2.gz WGIKESGFNQRZFN-MDZDMXLPSA-N 0 0 446.507 4.069 50 30 IIEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(C)c4)nn32)cc(OC)c1OC ZINC000017135544 569174388 /nfs/dbraw/zinc/17/43/88/569174388.db2.gz BSNFNPMXISLGRS-QFIPXVFZSA-N 0 0 446.507 4.301 50 30 IIEARN C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C#N)c2C1 ZINC000017246157 569176115 /nfs/dbraw/zinc/17/61/15/569176115.db2.gz VJOHVQJQGVJGMO-HNNXBMFYSA-N 0 0 443.594 4.171 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c(OC)c1 ZINC000524729635 569188507 /nfs/dbraw/zinc/18/85/07/569188507.db2.gz BEBONSYNSWHQBI-VCYKRWNGSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1cccc(N=C2S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)c1 ZINC000252597053 569193306 /nfs/dbraw/zinc/19/33/06/569193306.db2.gz COLOKLUIMFNEFJ-INIZCTEOSA-N 0 0 448.342 4.048 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)SC1=Nc1ccc(Cl)cc1 ZINC000252604125 569194188 /nfs/dbraw/zinc/19/41/88/569194188.db2.gz FWUPYCLTCPCNMK-SFHVURJKSA-N 0 0 445.928 4.246 50 30 IIEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl ZINC000252607167 569194536 /nfs/dbraw/zinc/19/45/36/569194536.db2.gz GYUIXPLHODAQDU-UHFFFAOYSA-N 0 0 429.716 4.349 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1c(C)cccc1C ZINC000252608305 569195185 /nfs/dbraw/zinc/19/51/85/569195185.db2.gz HIJXKOZXZYKTRI-SFHVURJKSA-N 0 0 438.509 4.358 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)SC1=Nc1ccc(Br)cc1 ZINC000252610872 569197289 /nfs/dbraw/zinc/19/72/89/569197289.db2.gz IFFZGUMIJMPTOI-HNNXBMFYSA-N 0 0 436.306 4.178 50 30 IIEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000252620617 569199293 /nfs/dbraw/zinc/19/92/93/569199293.db2.gz MIAXBLTXDHCHHR-QGZVFWFLSA-N 0 0 431.901 4.049 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C)c(C)c1 ZINC000252676005 569210363 /nfs/dbraw/zinc/21/03/63/569210363.db2.gz VRRNQXLWZKHIJC-UHFFFAOYSA-N 0 0 439.519 4.069 50 30 IIEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc1 ZINC000002261658 569215832 /nfs/dbraw/zinc/21/58/32/569215832.db2.gz SFQQSJKWBGGURG-ATVHPVEESA-N 0 0 430.938 4.451 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCCC3 ZINC000002264458 569216092 /nfs/dbraw/zinc/21/60/92/569216092.db2.gz BWSKEJVZLQMDDO-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN Cc1ccccc1C(=O)On1c(=O)c2ccccc2nc1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000027527701 569263349 /nfs/dbraw/zinc/26/33/49/569263349.db2.gz JQRZLTATCKELJZ-UHFFFAOYSA-N 0 0 435.823 4.203 50 30 IIEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002333422 569274046 /nfs/dbraw/zinc/27/40/46/569274046.db2.gz FVFMLRDHPBNQCJ-UHFFFAOYSA-N 0 0 425.492 4.100 50 30 IIEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000002348394 569282072 /nfs/dbraw/zinc/28/20/72/569282072.db2.gz OUSRUVHNFBYOMD-VTCXCXIKSA-N 0 0 441.553 4.347 50 30 IIEARN Cc1ccc(N2C(=O)[C@@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002386106 569294395 /nfs/dbraw/zinc/29/43/95/569294395.db2.gz OPVLGELHLQMFJL-JOCHJYFZSA-N 0 0 446.425 4.309 50 30 IIEARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O ZINC000009261100 569294799 /nfs/dbraw/zinc/29/47/99/569294799.db2.gz GGTWFXROWRIUCD-RVZJCZPVSA-N 0 0 436.489 4.125 50 30 IIEARN CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000012860335 569305004 /nfs/dbraw/zinc/30/50/04/569305004.db2.gz PEDDBGCKUJLWLL-AZLIPWSYSA-N 0 0 441.568 4.475 50 30 biogenic IIEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012978571 569305679 /nfs/dbraw/zinc/30/56/79/569305679.db2.gz DSZYVTKONYULKQ-SANMLTNESA-N 0 0 427.504 4.162 50 30 IIEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000070692131 569315669 /nfs/dbraw/zinc/31/56/69/569315669.db2.gz MGAZFFQYKGEHGK-VXDOHQRISA-N 0 0 446.584 4.386 50 30 biogenic IIEARN COC(=O)CC1(NC(=O)C(=O)Nc2ccc([C@@H](C)NC(=O)OC(C)(C)C)cc2)CCCC1 ZINC000328596609 569317968 /nfs/dbraw/zinc/31/79/68/569317968.db2.gz HVGNUOIROASOEK-OAHLLOKOSA-N 0 0 447.532 4.057 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1cccc(Br)c1 ZINC000002463575 569331813 /nfs/dbraw/zinc/33/18/13/569331813.db2.gz UNKXAEHZOKSKFE-ZBFHGGJFSA-N 0 0 435.343 4.217 50 30 IIEARN CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)OCc3ccccc3)c2C#N)cc1 ZINC000020029059 569332468 /nfs/dbraw/zinc/33/24/68/569332468.db2.gz DOWKXOPRMSABAL-UHFFFAOYSA-N 0 0 444.516 4.308 50 30 IIEARN COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCc4ccc(C)cc4)cc3[nH]c2=O)cc1 ZINC000020156537 569353757 /nfs/dbraw/zinc/35/37/57/569353757.db2.gz KFWRFYHOYRTOSY-UCQKPKSFSA-N 0 0 441.487 4.064 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccs1 ZINC000020309086 569359540 /nfs/dbraw/zinc/35/95/40/569359540.db2.gz VXBCXIMVMXHVOT-FQEVSTJZSA-N 0 0 436.533 4.137 50 30 IIEARN O=c1[nH]c2ccccc2nc1N=NC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020366564 569362139 /nfs/dbraw/zinc/36/21/39/569362139.db2.gz YDJPYIOUBGTAMH-UHFFFAOYSA-N 0 0 436.825 4.059 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000096581720 569401659 /nfs/dbraw/zinc/40/16/59/569401659.db2.gz ZBUVPICKTPSPNP-QHCPKHFHSA-N 0 0 447.535 4.342 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 ZINC000002502628 569406114 /nfs/dbraw/zinc/40/61/14/569406114.db2.gz SOMIJQFSDKLLGB-HXUWFJFHSA-N 0 0 439.895 4.383 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 ZINC000002645722 569414120 /nfs/dbraw/zinc/41/41/20/569414120.db2.gz UOLQVFYBJCHIEB-UHFFFAOYSA-N 0 0 444.491 4.186 50 30 IIEARN CN=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000002737187 569419663 /nfs/dbraw/zinc/41/96/63/569419663.db2.gz HPPFSPYLYQHOTJ-MRXNPFEDSA-N 0 0 438.336 4.274 50 30 IIEARN CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 ZINC000002888410 569424381 /nfs/dbraw/zinc/42/43/81/569424381.db2.gz HDWPVHRYOSMHQO-DQRAZIAOSA-N 0 0 432.520 4.426 50 30 IIEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000003315752 569445726 /nfs/dbraw/zinc/44/57/26/569445726.db2.gz JYJVIJMSQSKLJS-ROUUACIJSA-N 0 0 428.602 4.487 50 30 IIEARN N#Cc1ccc(C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)cc1 ZINC000003350059 569447335 /nfs/dbraw/zinc/44/73/35/569447335.db2.gz RMSMOMRQJVKAIL-UHFFFAOYSA-N 0 0 438.281 4.195 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)c1C ZINC000003365228 569448106 /nfs/dbraw/zinc/44/81/06/569448106.db2.gz WWPVIAIKZAAKOW-OAQYLSRUSA-N 0 0 430.932 4.125 50 30 IIEARN N#Cc1ccc(NC(=O)CN2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)cc1Cl ZINC000058160116 569448838 /nfs/dbraw/zinc/44/88/38/569448838.db2.gz NJQPQHSENVAAGS-INIZCTEOSA-N 0 0 439.878 4.219 50 30 IIEARN CNC(=O)c1c(C)nc(SCC(=O)Nc2ccc(C)c(C)c2)c(C#N)c1-c1ccco1 ZINC000003418733 569450330 /nfs/dbraw/zinc/45/03/30/569450330.db2.gz BJEKULQWNGRBRN-UHFFFAOYSA-N 0 0 434.521 4.229 50 30 IIEARN CCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000038654442 569465786 /nfs/dbraw/zinc/46/57/86/569465786.db2.gz QYPJPFJDIBJIFB-UHFFFAOYSA-N 0 0 428.492 4.138 50 30 IIEARN C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCCOc2ccccc2)SC1=S ZINC000008872463 569480916 /nfs/dbraw/zinc/48/09/16/569480916.db2.gz DXKCBSGPTARSMW-XMHGGMMESA-N 0 0 442.518 4.440 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000008895969 569483856 /nfs/dbraw/zinc/48/38/56/569483856.db2.gz GWBHAGCWVJHVAJ-QFIPXVFZSA-N 0 0 446.459 4.339 50 30 IIEARN C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O ZINC000008916612 569485803 /nfs/dbraw/zinc/48/58/03/569485803.db2.gz MVKSKPBWYQTHJK-FYJGNVAPSA-N 0 0 429.501 4.258 50 30 IIEARN COc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=Cc3ccccc3)C2=O)cc1OC ZINC000008919050 569486377 /nfs/dbraw/zinc/48/63/77/569486377.db2.gz XBAJRQXJFBPMRS-HSBSSIIGSA-N 0 0 443.499 4.111 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000008969938 569492059 /nfs/dbraw/zinc/49/20/59/569492059.db2.gz RSVPJFQZWWSTAV-PEBXRYMYSA-N 0 0 436.899 4.364 50 30 IIEARN Cc1cc(C)n2nc(CCCNC(=O)Nc3cccnc3Oc3ccccc3)c(C#N)c2n1 ZINC000040145994 569492205 /nfs/dbraw/zinc/49/22/05/569492205.db2.gz AFUPWZDLHKEULE-UHFFFAOYSA-N 0 0 441.495 4.159 50 30 IIEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccccc2)cc1 ZINC000008974660 569492872 /nfs/dbraw/zinc/49/28/72/569492872.db2.gz KYYNPDYZEUUVNQ-NRFANRHFSA-N 0 0 437.503 4.389 50 30 IIEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)C1CC1 ZINC000008992169 569495320 /nfs/dbraw/zinc/49/53/20/569495320.db2.gz ZJHHEYZHKOMPFY-WSVATBPTSA-N 0 0 443.249 4.247 50 30 IIEARN COc1ccc([C@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008994285 569495570 /nfs/dbraw/zinc/49/55/70/569495570.db2.gz IKMGINFRJSZFPG-JOCHJYFZSA-N 0 0 438.487 4.255 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000009041248 569497594 /nfs/dbraw/zinc/49/75/94/569497594.db2.gz STGPBURKCWJWHD-RHSMWYFYSA-N 0 0 448.338 4.268 50 30 IIEARN Cc1ccccc1-n1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1 ZINC000009121001 569504125 /nfs/dbraw/zinc/50/41/25/569504125.db2.gz PSCINZQQTFHVKJ-GOSISDBHSA-N 0 0 446.580 4.461 50 30 IIEARN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 ZINC000009194770 569510933 /nfs/dbraw/zinc/51/09/33/569510933.db2.gz NXWQOIRBCIVNNV-UHFFFAOYSA-N 0 0 426.469 4.444 50 30 IIEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000009234559 569513990 /nfs/dbraw/zinc/51/39/90/569513990.db2.gz CDNPVAMMBPNUFP-YPAWHYETSA-N 0 0 429.863 4.263 50 30 IIEARN C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nccs1 ZINC000009261528 569516938 /nfs/dbraw/zinc/51/69/38/569516938.db2.gz 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COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009358885 569525740 /nfs/dbraw/zinc/52/57/40/569525740.db2.gz JIZVTCKKJBYBRL-HSZRJFAPSA-N 0 0 445.471 4.495 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 ZINC000009435241 569534861 /nfs/dbraw/zinc/53/48/61/569534861.db2.gz BSZGDFXLUWMFAT-QHCPKHFHSA-N 0 0 447.487 4.392 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3Br)sc2C1 ZINC000009452919 569536613 /nfs/dbraw/zinc/53/66/13/569536613.db2.gz UFLMUFDIIJVDNY-NSHDSACASA-N 0 0 433.327 4.303 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000009470698 569538829 /nfs/dbraw/zinc/53/88/29/569538829.db2.gz MEIBXAOHPRSCOO-MZNJEOGPSA-N 0 0 440.499 4.226 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4cccc(OC)c4)ccc3C2=O)c1 ZINC000009487944 569539856 /nfs/dbraw/zinc/53/98/56/569539856.db2.gz MIDLVEPMLDVUOO-FMCGGJTJSA-N 0 0 431.444 4.338 50 30 IIEARN C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2sc(CC)cc2c1=O ZINC000009508179 569542230 /nfs/dbraw/zinc/54/22/30/569542230.db2.gz QDUZBDRUSUGFMA-IBGZPJMESA-N 0 0 439.606 4.492 50 30 IIEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3C3CC3)sc2C1 ZINC000009512768 569542975 /nfs/dbraw/zinc/54/29/75/569542975.db2.gz SDKAQPLDYJBQRR-LBPRGKRZSA-N 0 0 430.603 4.213 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)SC1=S ZINC000009514030 569543133 /nfs/dbraw/zinc/54/31/33/569543133.db2.gz DEYHEYIGWOTESJ-AQTBWJFISA-N 0 0 431.560 4.150 50 30 IIEARN C=CCN1c2ccccc2/C(=C2/SC(=S)N(CCc3ccc(OC)cc3)C2=O)C1=O ZINC000009637661 569554849 /nfs/dbraw/zinc/55/48/49/569554849.db2.gz LOTNPBMPAMDMOI-VXPUYCOJSA-N 0 0 436.558 4.042 50 30 IIEARN N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2Cl)cc1 ZINC000009647062 569556377 /nfs/dbraw/zinc/55/63/77/569556377.db2.gz KOHJWMBSTUBSRO-UHFFFAOYSA-N 0 0 443.887 4.082 50 30 IIEARN C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000009665099 569557528 /nfs/dbraw/zinc/55/75/28/569557528.db2.gz MTJMEZJZEKMJRO-LLVKDONJSA-N 0 0 426.778 4.180 50 30 IIEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCCC4)C2=O)cc1 ZINC000009783256 569567801 /nfs/dbraw/zinc/56/78/01/569567801.db2.gz VNMUCCZLVCWJTJ-NRFANRHFSA-N 0 0 435.549 4.435 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000009908320 569573239 /nfs/dbraw/zinc/57/32/39/569573239.db2.gz IHRHPZUHHAIESQ-ODXCJYRJSA-N 0 0 434.717 4.342 50 30 IIEARN N#Cc1ccccc1CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 ZINC000009965647 569575930 /nfs/dbraw/zinc/57/59/30/569575930.db2.gz WYPMJCMBDOXWLQ-UHFFFAOYSA-N 0 0 427.533 4.424 50 30 IIEARN C=CCOc1ccccc1CN(C(=O)CSc1nncs1)c1ccc2c(c1)OCO2 ZINC000010416854 569581960 /nfs/dbraw/zinc/58/19/60/569581960.db2.gz FCTLWEOAFVLUHB-UHFFFAOYSA-N 0 0 441.534 4.157 50 30 IIEARN Cc1ccc(C)c(N2N=C(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)CCC2=O)c1 ZINC000009223078 132309708 /nfs/dbraw/zinc/30/97/08/132309708.db2.gz HKHYCORFFVPWQD-UHFFFAOYSA-N 0 0 429.505 4.420 50 30 IIEARN N#Cc1c2c(c(NC3CCCCC3)nc1N1CCOCC1)CN(Cc1ccccc1)CC2 ZINC000013510903 132349107 /nfs/dbraw/zinc/34/91/07/132349107.db2.gz KFBRYANTIICNNO-UHFFFAOYSA-N 0 0 431.584 4.093 50 30 IIEARN CC(C)c1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000013756371 132354292 /nfs/dbraw/zinc/35/42/92/132354292.db2.gz VDTVSDUUWKADAX-UHFFFAOYSA-N 0 0 433.625 4.152 50 30 IIEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OCC ZINC000021725619 518330835 /nfs/dbraw/zinc/33/08/35/518330835.db2.gz UWDKPTBRMLUPPD-MRXNPFEDSA-N 0 0 444.516 4.367 50 30 IIEARN C=C(Cl)CSc1nnc(CNC(=O)Cc2ccsc2)n1-c1ccc(OC)cc1 ZINC000299756245 518652601 /nfs/dbraw/zinc/65/26/01/518652601.db2.gz KKDAGTHYZRDEIS-UHFFFAOYSA-N 0 0 434.974 4.041 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)NC(C)C ZINC000036122945 518752894 /nfs/dbraw/zinc/75/28/94/518752894.db2.gz NRORDXQCFHAGCI-OAQYLSRUSA-N 0 0 441.597 4.167 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)NCC ZINC000036116503 518754244 /nfs/dbraw/zinc/75/42/44/518754244.db2.gz DZYYKRAJKXRGLH-LJQANCHMSA-N 0 0 447.988 4.124 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1C1CCCCC1)C(C)=O ZINC000036030634 518793227 /nfs/dbraw/zinc/79/32/27/518793227.db2.gz GUIBZNSWHKJGQH-UHFFFAOYSA-N 0 0 429.586 4.205 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1ccccc1C ZINC000036031335 518793725 /nfs/dbraw/zinc/79/37/25/518793725.db2.gz JAUOXJWGGQJVSU-UHFFFAOYSA-N 0 0 449.576 4.180 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(Br)cc1 ZINC000012654778 518796309 /nfs/dbraw/zinc/79/63/09/518796309.db2.gz IADKBINJKWEAMD-UHFFFAOYSA-N 0 0 448.342 4.184 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2OCC(C)(C)C1=O ZINC000009167298 518875534 /nfs/dbraw/zinc/87/55/34/518875534.db2.gz VXIHNQTZZGJIIO-UHFFFAOYSA-N 0 0 434.945 4.220 50 30 IIEARN C=CCNC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CCCC2 ZINC000002677506 518932149 /nfs/dbraw/zinc/93/21/49/518932149.db2.gz QWMPFMBCDYQTAY-UHFFFAOYSA-N 0 0 449.370 4.323 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OCCCOc2ccc(C)c(C)c2)c(OC)c1 ZINC000009434866 518948415 /nfs/dbraw/zinc/94/84/15/518948415.db2.gz XSPBNROXZZOLTE-PCLIKHOPSA-N 0 0 427.570 4.144 50 30 IIEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O ZINC000012383799 518963894 /nfs/dbraw/zinc/96/38/94/518963894.db2.gz RIBOLLFYHOFQBP-LSVCFVEQSA-N 0 0 448.573 4.255 50 30 IIEARN C=CCOc1c(Br)cc(Br)cc1C=C1SC(=S)NC1=O ZINC000012343870 519001520 /nfs/dbraw/zinc/00/15/20/519001520.db2.gz QSGNSARKTWCSIJ-YHYXMXQVSA-N 0 0 435.162 4.265 50 30 IIEARN C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013108931 519150373 /nfs/dbraw/zinc/15/03/73/519150373.db2.gz KSWTWAWKQOCPRD-OCOZRVBESA-N 0 0 432.549 4.441 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(Cl)c2)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037279814 519158000 /nfs/dbraw/zinc/15/80/00/519158000.db2.gz YRZFOBYDRSOBOR-UHFFFAOYSA-N 0 0 434.927 4.360 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc2c(c1)OCO2 ZINC000012408459 519167614 /nfs/dbraw/zinc/16/76/14/519167614.db2.gz FRYIWOAEXUZBEW-UHFFFAOYSA-N 0 0 438.505 4.105 50 30 IIEARN C=CCn1c(SC/C=C(\C)Cl)nc2ccc(I)cc2c1=O ZINC000013617897 519196909 /nfs/dbraw/zinc/19/69/09/519196909.db2.gz ADUHCLHRRCUIPG-UXBLZVDNSA-N 0 0 432.714 4.422 50 30 IIEARN C=CCn1c(SCC(=O)N(CC)c2nc3ccccc3s2)nc2ccsc2c1=O ZINC000012641318 519198751 /nfs/dbraw/zinc/19/87/51/519198751.db2.gz ORMWBUUXBWWRMH-UHFFFAOYSA-N 0 0 442.591 4.399 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1sc2ncccc2c1N ZINC000064370130 519215698 /nfs/dbraw/zinc/21/56/98/519215698.db2.gz PRBNVLHRBGUGPG-UHFFFAOYSA-N 0 0 436.566 4.362 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](O)c1ccccc1 ZINC000000645865 519222592 /nfs/dbraw/zinc/22/25/92/519222592.db2.gz IMMPYGIFOUGJMF-IBGZPJMESA-N 0 0 428.945 4.238 50 30 IIEARN C=CCn1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccccc1[N+](=O)[O-] ZINC000037398822 519238783 /nfs/dbraw/zinc/23/87/83/519238783.db2.gz CHADKQQQHRHWHC-UHFFFAOYSA-N 0 0 435.509 4.224 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000020981473 519250302 /nfs/dbraw/zinc/25/03/02/519250302.db2.gz SYJWSWAWNZVOOS-JXFKEZNVSA-N 0 0 436.537 4.120 50 30 IIEARN C=CCn1c2ccc(C(F)(F)F)cc2nc(CCC(=O)N(C)Cc2ccccc2)c1=O ZINC000013606818 519261450 /nfs/dbraw/zinc/26/14/50/519261450.db2.gz PZYZAJCFTXFEAL-UHFFFAOYSA-N 0 0 429.442 4.193 50 30 IIEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cc(C)cc(C)c2)c1C ZINC000064813818 519269627 /nfs/dbraw/zinc/26/96/27/519269627.db2.gz NWXAGPOLTOLJRO-UHFFFAOYSA-N 0 0 441.535 4.159 50 30 IIEARN CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O ZINC000008214458 519967827 /nfs/dbraw/zinc/96/78/27/519967827.db2.gz NWGKJDSIEKMTRX-AAZCQSIUSA-N 0 0 428.610 4.049 50 30 in-man IIEARN CCCCCCCn1c(N=NC(C)c2cccc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000102296218 520071667 /nfs/dbraw/zinc/07/16/67/520071667.db2.gz IAQQMECLKGGDJB-QRQIAZFYSA-N 0 0 446.555 4.383 50 30 IIEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000096019534 520072082 /nfs/dbraw/zinc/07/20/82/520072082.db2.gz MFMMYMPTZRFTKL-SFHVURJKSA-N 0 0 437.588 4.217 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC ZINC000002190447 520206501 /nfs/dbraw/zinc/20/65/01/520206501.db2.gz SLFQAFXGCXYBKL-IBGZPJMESA-N 0 0 434.330 4.379 50 30 IIEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002055258 520229333 /nfs/dbraw/zinc/22/93/33/520229333.db2.gz QQVYUFCEZKUJJJ-OAQYLSRUSA-N 0 0 443.540 4.414 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000002190627 520253405 /nfs/dbraw/zinc/25/34/05/520253405.db2.gz RKCDYEZROCSWSM-HXUWFJFHSA-N 0 0 448.357 4.387 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc(OCC)cc3)C2=O)cc1 ZINC000013370895 520384309 /nfs/dbraw/zinc/38/43/09/520384309.db2.gz KOPXEYSUKDGYLY-HXUWFJFHSA-N 0 0 441.553 4.146 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000001815645 520397268 /nfs/dbraw/zinc/39/72/68/520397268.db2.gz LCHZBBOMAOKEFS-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000035880486 520502695 /nfs/dbraw/zinc/50/26/95/520502695.db2.gz YYTLTLVUENNVMP-JEWAVWJGSA-N 0 0 433.504 4.016 50 30 IIEARN CCOc1cc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1OCC ZINC000096920154 520637769 /nfs/dbraw/zinc/63/77/69/520637769.db2.gz YYPHYZYYHJKBFK-ALCCZGGFSA-N 0 0 446.297 4.474 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102891082 520853162 /nfs/dbraw/zinc/85/31/62/520853162.db2.gz BGRIRFNPAOZWPU-ZHHPLPSFSA-N 0 0 443.503 4.277 50 30 IIEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)cc2)CC1 ZINC000012421251 521029435 /nfs/dbraw/zinc/02/94/35/521029435.db2.gz KRZSMWZYRRIWJQ-UHFFFAOYSA-N 0 0 428.558 4.014 50 30 IIEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000013423936 521521566 /nfs/dbraw/zinc/52/15/66/521521566.db2.gz RNRJOGDYIUDPEA-OAFDPHIXSA-N 0 0 439.537 4.070 50 30 IIEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1n[nH]c(C=Cc2ccc(F)cc2)n1 ZINC000012823344 521610768 /nfs/dbraw/zinc/61/07/68/521610768.db2.gz ZMGVQYQCDQNAQS-VMPITWQZSA-N 0 0 429.502 4.099 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc(OC)c(OC)c3)c2)c1 ZINC000030930112 522191082 /nfs/dbraw/zinc/19/10/82/522191082.db2.gz ZOOKMBXATPBGBW-UHFFFAOYSA-N 0 0 429.472 4.071 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102536606 522243604 /nfs/dbraw/zinc/24/36/04/522243604.db2.gz GHDZJVNCYHKIMA-HOGKFDNTSA-N 0 0 447.922 4.423 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1OC ZINC000252429524 522309857 /nfs/dbraw/zinc/30/98/57/522309857.db2.gz ZMGAKDNEULERDJ-UHFFFAOYSA-N 0 0 439.324 4.449 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccco2)CO3)C1=O ZINC000013693574 522818240 /nfs/dbraw/zinc/81/82/40/522818240.db2.gz HAABUBHOHPEILM-RMORIDSASA-N 0 0 449.459 4.274 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001438599 522882755 /nfs/dbraw/zinc/88/27/55/522882755.db2.gz CQOCVPBYXNVPDE-HJPURHCSSA-N 0 0 448.475 4.138 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001438563 522885033 /nfs/dbraw/zinc/88/50/33/522885033.db2.gz WISJLPWXSFFVDK-MWTRTKDXSA-N 0 0 448.475 4.138 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019629815 522885963 /nfs/dbraw/zinc/88/59/63/522885963.db2.gz XBEFAEHXEPAAHX-JLCFBVMHSA-N 0 0 439.533 4.300 50 30 IIEARN COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000815974 522914559 /nfs/dbraw/zinc/91/45/59/522914559.db2.gz JPNBZXVZTISHHK-HXUWFJFHSA-N 0 0 430.932 4.035 50 30 IIEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321948 522964446 /nfs/dbraw/zinc/96/44/46/522964446.db2.gz WWCQCVKKSOVESX-ZUOKHONESA-N 0 0 438.871 4.417 50 30 IIEARN COc1ccc(C(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 ZINC000002245712 523377795 /nfs/dbraw/zinc/37/77/95/523377795.db2.gz BHTDHSLZNUKLGE-QFIPXVFZSA-N 0 0 441.466 4.467 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C ZINC000102504331 523378768 /nfs/dbraw/zinc/37/87/68/523378768.db2.gz UCBDHJCTLRHBNK-AYWGPLOBSA-N 0 0 428.488 4.329 50 30 IIEARN COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCCC3)C2=O)c(OC)c1OC ZINC000020591098 523418896 /nfs/dbraw/zinc/41/88/96/523418896.db2.gz XXMSLTILVUHNGE-MOSHPQCFSA-N 0 0 439.508 4.329 50 30 biogenic IIEARN COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1ccccc1C ZINC000009019375 523492952 /nfs/dbraw/zinc/49/29/52/523492952.db2.gz QLPWOGRFVRTTPW-QLBZYLJCSA-N 0 0 432.343 4.232 50 30 IIEARN COc1ccc(C(=O)Oc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2[N+](=O)[O-])cc1 ZINC000012420426 523774341 /nfs/dbraw/zinc/77/43/41/523774341.db2.gz JIQPLEJSMSIAEZ-LPYMAVHISA-N 0 0 436.380 4.177 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000035898348 524008411 /nfs/dbraw/zinc/00/84/11/524008411.db2.gz ZRTJEUJHCCMWOX-NGVQZCTJSA-N 0 0 445.943 4.295 50 30 IIEARN COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N\OCc3ccc(C)cc3)C2=O)cc1 ZINC000008672032 524022186 /nfs/dbraw/zinc/02/21/86/524022186.db2.gz LCNDJLGADXGUPA-DEHNYIOBSA-N 0 0 428.488 4.472 50 30 IIEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000012603992 524034682 /nfs/dbraw/zinc/03/46/82/524034682.db2.gz NFQBHNRGAMHHLZ-JAIQZWGSSA-N 0 0 435.505 4.438 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013692661 524110464 /nfs/dbraw/zinc/11/04/64/524110464.db2.gz SOZTYLMJSBZWGI-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c1OC ZINC000013568499 524174105 /nfs/dbraw/zinc/17/41/05/524174105.db2.gz ZNAGAUVKGKDHCC-FXAWDEMLSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1C)NCc1c(C)nn(C)c1C ZINC000032972668 524217387 /nfs/dbraw/zinc/21/73/87/524217387.db2.gz AQJNRFPISOVJRV-UHFFFAOYSA-N 0 0 439.947 4.405 50 30 IIEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc4c(c2)OCO4)CC(=O)O3)C1=O ZINC000263585227 524322177 /nfs/dbraw/zinc/32/21/77/524322177.db2.gz GMWAKFFXUFXOIT-FIJRTHIRSA-N 0 0 442.423 4.481 50 30 biogenic IIEARN Cc1cccc(NC(=NS(=O)(=O)c2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)c1 ZINC000012437331 524528743 /nfs/dbraw/zinc/52/87/43/524528743.db2.gz GFWRAHFEGLPXIE-UHFFFAOYSA-N 0 0 429.933 4.324 50 30 IIEARN COc1ccc(NC(C)=O)cc1N1C(=O)C(=O)C(=C(O)C2CC2)[C@@H]1c1ccc(C)cc1C ZINC000058308598 524668735 /nfs/dbraw/zinc/66/87/35/524668735.db2.gz JSQLGMRNWGAMDY-QFIPXVFZSA-N 0 0 434.492 4.150 50 30 IIEARN COc1ccc(OC)c(/C=C2\CN(C(C)C)C/C(=C\c3cc(OC)ccc3OC)C2=O)c1 ZINC000020470072 524801441 /nfs/dbraw/zinc/80/14/41/524801441.db2.gz QCIYCSABLHIRGB-HGEIODPWSA-N 0 0 437.536 4.481 50 30 IIEARN Cc1ccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)cc1C ZINC000012747023 524896467 /nfs/dbraw/zinc/89/64/67/524896467.db2.gz BUMQGWGOWXVSCW-UHFFFAOYSA-N 0 0 437.503 4.131 50 30 IIEARN COc1ccc(OC)c([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)c1 ZINC000018198824 524911001 /nfs/dbraw/zinc/91/10/01/524911001.db2.gz ITPCSFGEFYGZIN-NRFANRHFSA-N 0 0 449.536 4.005 50 30 IIEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2)C3=O)cc1 ZINC000013681848 525092337 /nfs/dbraw/zinc/09/23/37/525092337.db2.gz ZFJFLMNHIGFOKF-XKZIYDEJSA-N 0 0 438.457 4.088 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000013319873 525216768 /nfs/dbraw/zinc/21/67/68/525216768.db2.gz DDWXSHHHQQPNTA-HSZRJFAPSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009311926 525221557 /nfs/dbraw/zinc/22/15/57/525221557.db2.gz OFZDXJZFPFONNF-IQMFZBJNSA-N 0 0 445.471 4.390 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009348159 525229319 /nfs/dbraw/zinc/22/93/19/525229319.db2.gz DFPUZKGIKMECOD-MHECFPHRSA-N 0 0 430.508 4.328 50 30 IIEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000015684573 525481379 /nfs/dbraw/zinc/48/13/79/525481379.db2.gz IRDUQTUJZVOEDE-UHFFFAOYSA-N 0 0 429.933 4.324 50 30 IIEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1 ZINC000013655087 525625495 /nfs/dbraw/zinc/62/54/95/525625495.db2.gz DVRBQZFZKIHNJG-JJFYIABZSA-N 0 0 436.441 4.108 50 30 IIEARN COc1cccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(Cl)cc4)n3N2C(C)=O)c1 ZINC000009737609 525854324 /nfs/dbraw/zinc/85/43/24/525854324.db2.gz OGQBKHNUHABFJC-UHFFFAOYSA-N 0 0 440.912 4.155 50 30 IIEARN Fc1cccc(CN=Nc2nc(Nc3ccc4ccccc4c3)nc(N3CCOCC3)n2)c1 ZINC000020534193 526381432 /nfs/dbraw/zinc/38/14/32/526381432.db2.gz DTVKSQYFHMIFOS-WGOQTCKBSA-N 0 0 443.486 4.190 50 30 IIEARN N#CC1(C#N)[C@H]2C=Cc3ncccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000035199134 526431266 /nfs/dbraw/zinc/43/12/66/526431266.db2.gz KNIHQJGNRLERTR-WXFUMESZSA-N 0 0 447.454 4.274 50 30 IIEARN N#CCCn1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c(-c2cccc(Br)c2)n1 ZINC000012549876 526467968 /nfs/dbraw/zinc/46/79/68/526467968.db2.gz CJBUWARNXYSLLW-UHFFFAOYSA-N 0 0 440.257 4.387 50 30 IIEARN N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ccccc3n2)CC1 ZINC000089873120 526510876 /nfs/dbraw/zinc/51/08/76/526510876.db2.gz PUYLQPREPFZMHM-OAQYLSRUSA-N 0 0 435.325 4.020 50 30 IIEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@@H](O)CN1CCOCC1 ZINC000020506514 526517606 /nfs/dbraw/zinc/51/76/06/526517606.db2.gz OEKDWPBZZIGFKL-NRFANRHFSA-N 0 0 431.561 4.072 50 30 IIEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl ZINC000023990249 526754157 /nfs/dbraw/zinc/75/41/57/526754157.db2.gz CXDMLRBEHUHQTM-UHFFFAOYSA-N 0 0 437.809 4.160 50 30 IIEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000012418279 526784635 /nfs/dbraw/zinc/78/46/35/526784635.db2.gz NHNMVRFBZRYWKU-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000021799581 526786325 /nfs/dbraw/zinc/78/63/25/526786325.db2.gz RHEOVBYZCFGIJD-DHZHZOJOSA-N 0 0 448.910 4.098 50 30 IIEARN O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000009434798 526795143 /nfs/dbraw/zinc/79/51/43/526795143.db2.gz YYQSHSSUDISLCK-MRXNPFEDSA-N 0 0 434.311 4.458 50 30 IIEARN O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 ZINC000263640148 527282909 /nfs/dbraw/zinc/28/29/09/527282909.db2.gz ZEYVDXLQZVWIAP-AOOOYVTPSA-N 0 0 429.304 4.457 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000096101652 527672424 /nfs/dbraw/zinc/67/24/24/527672424.db2.gz LLWLYQJNTYUGNZ-HXUWFJFHSA-N 0 0 439.874 4.344 50 30 IIEARN COc1ccccc1N1CCN(c2oc(COc3ccc(Cl)c(C)c3)nc2C#N)CC1 ZINC000009411071 537072266 /nfs/dbraw/zinc/07/22/66/537072266.db2.gz GFCYSGVFTYUYQD-UHFFFAOYSA-N 0 0 438.915 4.422 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000000649447 555522492 /nfs/dbraw/zinc/52/24/92/555522492.db2.gz VWPOKQPCPZZGCF-XMMPIXPASA-N 0 0 437.492 4.398 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)ccc2O1 ZINC000000703161 555543603 /nfs/dbraw/zinc/54/36/03/555543603.db2.gz BCKMJNNFKZTVJX-SPLOXXLWSA-N 0 0 432.501 4.245 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000000844221 555568750 /nfs/dbraw/zinc/56/87/50/555568750.db2.gz OVQXXPRLZQWAOQ-QHCPKHFHSA-N 0 0 432.476 4.349 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000000847628 555569995 /nfs/dbraw/zinc/56/99/95/555569995.db2.gz MNAXFJBFQRHXEA-UUOWRZLLSA-N 0 0 433.504 4.238 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000001064006 555617250 /nfs/dbraw/zinc/61/72/50/555617250.db2.gz OYGGDVYCWBXYPR-XDHUDOTRSA-N 0 0 433.504 4.238 50 30 IIEARN O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1Br ZINC000001212142 555682485 /nfs/dbraw/zinc/68/24/85/555682485.db2.gz XCEXXOWYZAWSGR-RELWKKBWSA-N 0 0 426.226 4.362 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002082451 555738692 /nfs/dbraw/zinc/73/86/92/555738692.db2.gz RIXYSWWBCWTHOH-QHCPKHFHSA-N 0 0 448.475 4.185 50 30 IIEARN Cc1ccc(N2C(=O)[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002394541 555775514 /nfs/dbraw/zinc/77/55/14/555775514.db2.gz FVQJMTOUCZDTGH-QFIPXVFZSA-N 0 0 436.474 4.448 50 30 IIEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccc(C)cc1 ZINC000002506460 555784845 /nfs/dbraw/zinc/78/48/45/555784845.db2.gz KFMLZUJCCVNXPD-BUVRLJJBSA-N 0 0 425.554 4.354 50 30 IIEARN COc1ccc(NC(=S)N/N=C/c2cccc(OC(=O)c3ccc(OC)cc3)c2)cc1 ZINC000002543030 555786774 /nfs/dbraw/zinc/78/67/74/555786774.db2.gz VPUJDAYVCCWBBC-BUVRLJJBSA-N 0 0 435.505 4.244 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)cc1 ZINC000002784381 555820111 /nfs/dbraw/zinc/82/01/11/555820111.db2.gz VXXPITOKIIXKOI-OPAMFIHVSA-N 0 0 439.533 4.005 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1 ZINC000002894472 555860264 /nfs/dbraw/zinc/86/02/64/555860264.db2.gz QQXUHVVAPKWCDG-IBGZPJMESA-N 0 0 448.357 4.243 50 30 IIEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1Cl ZINC000003646467 555943622 /nfs/dbraw/zinc/94/36/22/555943622.db2.gz GQJZEAUVZNHHKK-HNNXBMFYSA-N 0 0 440.286 4.028 50 30 IIEARN CCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067864 555957711 /nfs/dbraw/zinc/95/77/11/555957711.db2.gz LSYYKARBUHEXHS-UZUQRXQVSA-N 0 0 439.552 4.412 50 30 biogenic IIEARN COc1ccc(CCNC2=C(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1OC ZINC000004650627 556005326 /nfs/dbraw/zinc/00/53/26/556005326.db2.gz YFXUFNVINKDUGH-UHFFFAOYSA-N 0 0 429.472 4.329 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)cc1 ZINC000004789030 556011935 /nfs/dbraw/zinc/01/19/35/556011935.db2.gz DLGOBMXAUMZCRT-LVWPNOBMSA-N 0 0 437.536 4.094 50 30 IIEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccncc2)C2=C(CCCC2=O)N3)cc1 ZINC000005074935 556031317 /nfs/dbraw/zinc/03/13/17/556031317.db2.gz JHXICTVCMWBYMM-LJQANCHMSA-N 0 0 430.533 4.330 50 30 IIEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)ccc1OC(C)C ZINC000006194370 556079949 /nfs/dbraw/zinc/07/99/49/556079949.db2.gz IPGNGOHJONDNGZ-QHCPKHFHSA-N 0 0 443.503 4.351 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000006924580 556110624 /nfs/dbraw/zinc/11/06/24/556110624.db2.gz LMUWLGFPFBAZSV-JLCFBVMHSA-N 0 0 436.899 4.364 50 30 IIEARN Cc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002732253 556134895 /nfs/dbraw/zinc/13/48/95/556134895.db2.gz HUTPBUZIWHXUNC-CQSZACIVSA-N 0 0 435.387 4.270 50 30 IIEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC ZINC000008427439 556169711 /nfs/dbraw/zinc/16/97/11/556169711.db2.gz IZOFUPNVUOGQTP-LFVJCYFKSA-N 0 0 433.516 4.069 50 30 IIEARN CCN=C(Nc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008429923 556170348 /nfs/dbraw/zinc/17/03/48/556170348.db2.gz WZCJPTTUDBUIPK-SFHVURJKSA-N 0 0 431.945 4.401 50 30 IIEARN CCOC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21 ZINC000008445244 556179240 /nfs/dbraw/zinc/17/92/40/556179240.db2.gz CKFJXONSBMZVSE-UDWIEESQSA-N 0 0 435.505 4.105 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000008743645 556208131 /nfs/dbraw/zinc/20/81/31/556208131.db2.gz HLTJGUWDKMKLNV-GOSISDBHSA-N 0 0 439.265 4.216 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008920246 556233161 /nfs/dbraw/zinc/23/31/61/556233161.db2.gz IAGWBBJYSXCSSE-QFIPXVFZSA-N 0 0 428.444 4.416 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009177696 556250081 /nfs/dbraw/zinc/25/00/81/556250081.db2.gz RCKXTXRCSJCFEA-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 ZINC000009262970 556269813 /nfs/dbraw/zinc/26/98/13/556269813.db2.gz WLPQUXWWPXYFKN-CHOBLARPSA-N 0 0 449.576 4.306 50 30 IIEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559992 556299123 /nfs/dbraw/zinc/29/91/23/556299123.db2.gz JAKIEAKVFRAYLL-LAUBAEHRSA-N 0 0 435.520 4.497 50 30 IIEARN Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCSCc2ccccc2C#N)cc1 ZINC000032741067 556302434 /nfs/dbraw/zinc/30/24/34/556302434.db2.gz MNRJSBDJNBWZOC-UHFFFAOYSA-N 0 0 437.594 4.227 50 30 IIEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccc(-c2ccccc2F)o1 ZINC000032815272 556407427 /nfs/dbraw/zinc/40/74/27/556407427.db2.gz ADJKLQVJEWFQGQ-UHFFFAOYSA-N 0 0 447.445 4.227 50 30 IIEARN COc1cc(C#N)ccc1OCCCC(=O)N[C@@H](C)COc1ccccc1C(F)(F)F ZINC000060012787 556419790 /nfs/dbraw/zinc/41/97/90/556419790.db2.gz JHAUDAXDHBRTJH-HNNXBMFYSA-N 0 0 436.430 4.328 50 30 IIEARN N#Cc1ccc(NC(=O)CCSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1Cl ZINC000032871011 556471982 /nfs/dbraw/zinc/47/19/82/556471982.db2.gz INQQRZPYGJBBPD-UHFFFAOYSA-N 0 0 428.857 4.111 50 30 IIEARN N#Cc1ccc(C(F)(F)F)nc1N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O ZINC000072301700 556525527 /nfs/dbraw/zinc/52/55/27/556525527.db2.gz ZDTLTKJWHGFWOA-AWEZNQCLSA-N 0 0 426.345 4.181 50 30 IIEARN CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(Cl)c(OC)c(OC)c3)S2)cc1 ZINC000015932056 556565455 /nfs/dbraw/zinc/56/54/55/556565455.db2.gz BUEJPSVMDDRMDQ-GZTJUZNOSA-N 0 0 446.912 4.426 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1F)NCc1c(C)nn(C)c1C ZINC000032972417 556590589 /nfs/dbraw/zinc/59/05/89/556590589.db2.gz LUOCGZMKLRAZAH-UHFFFAOYSA-N 0 0 443.910 4.236 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(Cl)c1)NCc1c(C)nn(C)c1C ZINC000032972358 556590723 /nfs/dbraw/zinc/59/07/23/556590723.db2.gz WGUCVFDCGZXUFN-UHFFFAOYSA-N 0 0 439.947 4.405 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccccc2OC)c1C ZINC000032973325 556593863 /nfs/dbraw/zinc/59/38/63/556593863.db2.gz GHBOMCSLNINCOQ-UHFFFAOYSA-N 0 0 437.519 4.108 50 30 IIEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccco2)nc1C ZINC000003643564 556601393 /nfs/dbraw/zinc/60/13/93/556601393.db2.gz JSUXDTGKBDHPHC-KRWDZBQOSA-N 0 0 448.456 4.244 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1 ZINC000016732426 556631874 /nfs/dbraw/zinc/63/18/74/556631874.db2.gz HFWSAIXKTRYCIK-GCJKJVERSA-N 0 0 437.467 4.148 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000016733250 556632198 /nfs/dbraw/zinc/63/21/98/556632198.db2.gz OFALQHOFICFBCU-FQEVSTJZSA-N 0 0 447.890 4.493 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000016741950 556635766 /nfs/dbraw/zinc/63/57/66/556635766.db2.gz RQPVQXYZUXYEBB-QFIPXVFZSA-N 0 0 449.459 4.084 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648451 556639555 /nfs/dbraw/zinc/63/95/55/556639555.db2.gz BEYIFDFPCWWGHH-OSPHWJPCSA-N 0 0 441.487 4.381 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000017095144 556658624 /nfs/dbraw/zinc/65/86/24/556658624.db2.gz WUKGXIZBLAALJT-GOEBONIOSA-N 0 0 426.856 4.261 50 30 IIEARN CCCc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3ccc(OC)cc3)o2)cc1 ZINC000017095866 556659249 /nfs/dbraw/zinc/65/92/49/556659249.db2.gz JUEIPVKZKVTUPQ-HZHRSRAPSA-N 0 0 428.510 4.132 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OCCCOc2c(C)cccc2C)c(OC)c1 ZINC000004603026 556700772 /nfs/dbraw/zinc/70/07/72/556700772.db2.gz XXAKMWZTIGCLTI-PCLIKHOPSA-N 0 0 427.570 4.144 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000013693335 556711477 /nfs/dbraw/zinc/71/14/77/556711477.db2.gz GHTCUIOIVMFWST-UHFFFAOYSA-N 0 0 437.503 4.146 50 30 IIEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(n3cnc4ccccc43)C(=O)c3ccccc32)cc1 ZINC000000844922 556721333 /nfs/dbraw/zinc/72/13/33/556721333.db2.gz NJLRAQHHXHELIC-YYADALCUSA-N 0 0 427.485 4.260 50 30 IIEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000019536872 556794109 /nfs/dbraw/zinc/79/41/09/556794109.db2.gz QVFGMJWAQHEVSK-OAQYLSRUSA-N 0 0 443.540 4.268 50 30 IIEARN C=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(CC)cc2c1=O ZINC000002642344 556801897 /nfs/dbraw/zinc/80/18/97/556801897.db2.gz SFGILTWOVMNLOK-UHFFFAOYSA-N 0 0 427.595 4.048 50 30 IIEARN O=S(=O)(N/N=C/c1cc(Br)ccc1OCc1ccccc1)c1ccccc1 ZINC000019642849 556838129 /nfs/dbraw/zinc/83/81/29/556838129.db2.gz KQPOIQZMGBLXTR-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN CCc1cc(C(=O)Nc2cccc(/C(C)=N/NS(=O)(=O)c3ccc(F)cc3)c2)cs1 ZINC000019643645 556838576 /nfs/dbraw/zinc/83/85/76/556838576.db2.gz OGSAKARVUHEOSM-ZVHZXABRSA-N 0 0 445.541 4.404 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000019644047 556839044 /nfs/dbraw/zinc/83/90/44/556839044.db2.gz CHMXNANLADIJRA-QFEZKATASA-N 0 0 445.903 4.434 50 30 IIEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000019647309 556840921 /nfs/dbraw/zinc/84/09/21/556840921.db2.gz XKPOXFBBNMPDBM-DEOSSOPVSA-N 0 0 448.519 4.319 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000097954656 556850535 /nfs/dbraw/zinc/85/05/35/556850535.db2.gz MKUVIJDEHFWSGC-UHFFFAOYSA-N 0 0 437.588 4.416 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008936143 556852638 /nfs/dbraw/zinc/85/26/38/556852638.db2.gz VMEHVKKOWZXUGR-KUHUBIRLSA-N 0 0 440.500 4.235 50 30 IIEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCCO ZINC000019973767 556956543 /nfs/dbraw/zinc/95/65/43/556956543.db2.gz NSTKWJVWYCUESM-UHFFFAOYSA-N 0 0 439.552 4.040 50 30 IIEARN O=C(N=C(NCc1ccccn1)Nc1ccc(Br)cc1)c1ccc(F)cc1 ZINC000046125388 557037883 /nfs/dbraw/zinc/03/78/83/557037883.db2.gz SCTRBICIPRVJLQ-UHFFFAOYSA-N 0 0 427.277 4.381 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2Cl)c1 ZINC000046128232 557039055 /nfs/dbraw/zinc/03/90/55/557039055.db2.gz KAVWYLRKHCCHOR-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN Cc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)c(C)c1 ZINC000046134015 557040843 /nfs/dbraw/zinc/04/08/43/557040843.db2.gz NNTXQQVMHVHPNH-UHFFFAOYSA-N 0 0 436.600 4.131 50 30 IIEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NC[C@@H]2CCCO2)cc1OC ZINC000046132404 557042368 /nfs/dbraw/zinc/04/23/68/557042368.db2.gz ZZOOXPCVIXIZPX-FQEVSTJZSA-N 0 0 439.556 4.378 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)ccc1C ZINC000046132926 557042940 /nfs/dbraw/zinc/04/29/40/557042940.db2.gz KKGUHYMUVFKZAZ-IBGZPJMESA-N 0 0 442.947 4.292 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2c3ccccc3[nH]c2c1=O ZINC000017307876 557053736 /nfs/dbraw/zinc/05/37/36/557053736.db2.gz YAZHLJPXEVRPEC-UHFFFAOYSA-N 0 0 434.521 4.193 50 30 IIEARN N#Cc1ccc(C(=O)N2CCC[C@H](COc3cccc(C(=O)N4CCCCC4)c3)C2)cc1 ZINC000033311136 557094996 /nfs/dbraw/zinc/09/49/96/557094996.db2.gz VFUPUGPDWNEYEQ-NRFANRHFSA-N 0 0 431.536 4.116 50 30 IIEARN O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000023654117 557103400 /nfs/dbraw/zinc/10/34/00/557103400.db2.gz BHJMAAQPPKYNHW-UHFFFAOYSA-N 0 0 448.007 4.184 50 30 IIEARN C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000011380771 557133079 /nfs/dbraw/zinc/13/30/79/557133079.db2.gz PJKRWELRMQVHOR-CYBMUJFWSA-N 0 0 430.965 4.248 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccccc1OC(F)F ZINC000033357610 557133321 /nfs/dbraw/zinc/13/33/21/557133321.db2.gz ZDGYSTVLBWXGMJ-GOSISDBHSA-N 0 0 435.475 4.467 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000009861177 557152232 /nfs/dbraw/zinc/15/22/32/557152232.db2.gz HSGKVSFPACJJNL-QHCPKHFHSA-N 0 0 433.508 4.014 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096325044 557199468 /nfs/dbraw/zinc/19/94/68/557199468.db2.gz DFUPORPLPKZFNU-HSZRJFAPSA-N 0 0 429.520 4.477 50 30 IIEARN O=C(ON1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1Cl ZINC000100913535 557200279 /nfs/dbraw/zinc/20/02/79/557200279.db2.gz KWDNGROGCBYZRR-JQBYJRRVSA-N 0 0 429.859 4.304 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC ZINC000000795996 557204513 /nfs/dbraw/zinc/20/45/13/557204513.db2.gz CYJHAZBHIDJIML-OAQYLSRUSA-N 0 0 449.459 4.084 50 30 IIEARN CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000000801593 557220021 /nfs/dbraw/zinc/22/00/21/557220021.db2.gz IAISXFABHKZQQC-FQEVSTJZSA-N 0 0 437.521 4.012 50 30 IIEARN CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O ZINC000100044168 557238805 /nfs/dbraw/zinc/23/88/05/557238805.db2.gz MPZLHRXPRGLWEB-AAZCQSIUSA-N 0 0 428.610 4.049 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccccc2F)cc1OC ZINC000018196947 557248712 /nfs/dbraw/zinc/24/87/12/557248712.db2.gz DSGFQBBWFVTEDI-RBZFPXEDSA-N 0 0 435.455 4.230 50 30 IIEARN Nc1nc2n(n1)[C@H](c1ccc(OC(F)(F)F)cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200668 557249461 /nfs/dbraw/zinc/24/94/61/557249461.db2.gz VMLUUVSFVYVBSU-APPDUMDISA-N 0 0 447.442 4.236 50 30 IIEARN CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1OC ZINC000101140845 557261741 /nfs/dbraw/zinc/26/17/41/557261741.db2.gz ZPFJCPRBNCDSMT-UHFFFAOYSA-N 0 0 431.492 4.154 50 30 biogenic IIEARN N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000014117739 557307204 /nfs/dbraw/zinc/30/72/04/557307204.db2.gz KEALUXWYQMQJEN-UHFFFAOYSA-N 0 0 443.887 4.082 50 30 IIEARN C=C(C)Cn1c(SCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCC3 ZINC000002849495 557312259 /nfs/dbraw/zinc/31/22/59/557312259.db2.gz ILRNHWQISPZAEF-UHFFFAOYSA-N 0 0 437.590 4.204 50 30 IIEARN CCOC(=O)C(=Cc1cccc(C#N)c1)C1=CSc2nnc(-c3ccc(Cl)cc3)n2N1 ZINC000014179060 557313906 /nfs/dbraw/zinc/31/39/06/557313906.db2.gz AKZQTRKEPMXXBK-WQRHYEAKSA-N 0 0 449.923 4.427 50 30 IIEARN CCc1cccc(NC(=NC(=O)c2ccc(OC)cc2)NCc2c(C)nn(CC)c2C)c1 ZINC000032972253 557319777 /nfs/dbraw/zinc/31/97/77/557319777.db2.gz BCLPHNLMFNMYOS-UHFFFAOYSA-N 0 0 433.556 4.489 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102537266 557346082 /nfs/dbraw/zinc/34/60/82/557346082.db2.gz NCSBURCBPZDFQH-AYWGPLOBSA-N 0 0 445.519 4.184 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102545605 557348678 /nfs/dbraw/zinc/34/86/78/557348678.db2.gz RFEBGTUTGHVLDJ-WOOAAIBNSA-N 0 0 438.823 4.463 50 30 IIEARN COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000044167558 557365304 /nfs/dbraw/zinc/36/53/04/557365304.db2.gz KBRIYDXVOODCLX-UHFFFAOYSA-N 0 0 430.508 4.287 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102677431 557367899 /nfs/dbraw/zinc/36/78/99/557367899.db2.gz XOFDFZAWUOLBQZ-PNHZJWGWSA-N 0 0 444.462 4.166 50 30 IIEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)s1 ZINC000102736604 557369873 /nfs/dbraw/zinc/36/98/73/557369873.db2.gz SAIPPKVHLZVTRL-GHNGSUTGSA-N 0 0 439.924 4.430 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000102735386 557372775 /nfs/dbraw/zinc/37/27/75/557372775.db2.gz OARTZQAHLGQFRQ-KZVIGXRYSA-N 0 0 426.472 4.027 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000102735424 557372958 /nfs/dbraw/zinc/37/29/58/557372958.db2.gz YNSGBVVNGOBZJT-XTNNDJGYSA-N 0 0 426.472 4.027 50 30 IIEARN CCCCCCCNC(=O)C[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 ZINC000102775763 557382329 /nfs/dbraw/zinc/38/23/29/557382329.db2.gz PCHGYLLDFKXOLJ-QHCPKHFHSA-N 0 0 446.613 4.500 50 30 IIEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)N2C)cc1 ZINC000100260538 557396774 /nfs/dbraw/zinc/39/67/74/557396774.db2.gz WJDKDXIXSNZNKY-VCFFLEAFSA-N 0 0 432.885 4.075 50 30 IIEARN COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000100279817 557397032 /nfs/dbraw/zinc/39/70/32/557397032.db2.gz MVUXUSXSOXQJFI-LWYOUWALSA-N 0 0 445.928 4.025 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000100448734 557403425 /nfs/dbraw/zinc/40/34/25/557403425.db2.gz FGYVJCOYIIHQIM-QHCPKHFHSA-N 0 0 432.476 4.031 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102879684 557407402 /nfs/dbraw/zinc/40/74/02/557407402.db2.gz PQSPVEJNFNDEFJ-RKKARLDVSA-N 0 0 428.444 4.259 50 30 IIEARN CC(N=NC1=NC(C)(C)Cc2ccccc21)=C(C)NN=C1NC(C)(C)Cc2ccccc21 ZINC000100503419 557411444 /nfs/dbraw/zinc/41/14/44/557411444.db2.gz RDRJJMFJQKQHGO-QCOHSWCKSA-N 0 0 428.584 4.480 50 30 IIEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000044973517 557541772 /nfs/dbraw/zinc/54/17/72/557541772.db2.gz SGGNURWUNXJKKG-KRWDZBQOSA-N 0 0 438.553 4.490 50 30 IIEARN Cc1ccc(C(=O)N/C(=N/c2ccc(Br)cc2)NCc2ccncc2)cc1F ZINC000045940032 557548575 /nfs/dbraw/zinc/54/85/75/557548575.db2.gz KZJQHQHPQKAKFY-UHFFFAOYSA-N 0 0 441.304 4.499 50 30 IIEARN Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1 ZINC000012421070 557837700 /nfs/dbraw/zinc/83/77/00/557837700.db2.gz MNXCOWFMNJRMNM-UHFFFAOYSA-N 0 0 436.537 4.308 50 30 IIEARN Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c(C)c1 ZINC000000881238 557852828 /nfs/dbraw/zinc/85/28/28/557852828.db2.gz NMWLHGFMXJEAMU-UHFFFAOYSA-N 0 0 433.533 4.204 50 30 IIEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccccc4F)n3)sc2C1 ZINC000001431293 562921901 /nfs/dbraw/zinc/92/19/01/562921901.db2.gz KLWIRKNOBAHZKY-CYBMUJFWSA-N 0 0 438.532 4.202 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000006244997 562946568 /nfs/dbraw/zinc/94/65/68/562946568.db2.gz ASMCYXUZRSRWIY-JOCHJYFZSA-N 0 0 430.460 4.190 50 30 IIEARN CC1(C)SC(=S)N(/N=C/c2ccccc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008618429 562959736 /nfs/dbraw/zinc/95/97/36/562959736.db2.gz SGDBRDHHOBNKQF-DDLUMYACSA-N 0 0 445.526 4.290 50 30 IIEARN CCc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCCOC)cc1 ZINC000008684445 562962164 /nfs/dbraw/zinc/96/21/64/562962164.db2.gz IDBYVOZBMKPGIX-NRFANRHFSA-N 0 0 444.597 4.177 50 30 IIEARN COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1c1cccs1 ZINC000009432718 562970751 /nfs/dbraw/zinc/97/07/51/562970751.db2.gz FCLNHYCSTYMTCP-VXKWHMMOSA-N 0 0 431.517 4.186 50 30 IIEARN C=CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984950 568623661 /nfs/dbraw/zinc/62/36/61/568623661.db2.gz KMUXVMRTSXDUSP-LEWJYISDSA-N 0 0 432.923 4.038 50 30 IIEARN CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)n(-c2ccccn2)n1 ZINC000025143935 568640633 /nfs/dbraw/zinc/64/06/33/568640633.db2.gz CXESAXFMJQBAFU-UHFFFAOYSA-N 0 0 437.459 4.235 50 30 IIEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)CC2)nc1 ZINC000025283309 568650740 /nfs/dbraw/zinc/65/07/40/568650740.db2.gz MMIRNVOZWKZZCY-UHFFFAOYSA-N 0 0 428.521 4.185 50 30 IIEARN O=C(CSc1nc2ccc(/N=C/c3cc(Cl)ccc3O)cc2s1)N1CCOCC1 ZINC000001057437 568654236 /nfs/dbraw/zinc/65/42/36/568654236.db2.gz XFUCCSNQHFCIPK-SSDVNMTOSA-N 0 0 447.969 4.357 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(-c3ccccc3)c2c1=O ZINC000001094837 568658636 /nfs/dbraw/zinc/65/86/36/568658636.db2.gz VMXXFXYGBYGAAA-UHFFFAOYSA-N 0 0 438.534 4.338 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCC3 ZINC000003516215 568750537 /nfs/dbraw/zinc/75/05/37/568750537.db2.gz BAJFQMBUXBFNLW-ZDUSSCGKSA-N 0 0 441.578 4.261 50 30 IIEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc4c(c2)OCO4)CC(=O)O3)C1=O ZINC000263585228 568758874 /nfs/dbraw/zinc/75/88/74/568758874.db2.gz GMWAKFFXUFXOIT-SXOHWRJOSA-N 0 0 442.423 4.481 50 30 biogenic IIEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000001248757 568774887 /nfs/dbraw/zinc/77/48/87/568774887.db2.gz ZHMSWFVKKJYJQB-JHGXHUTESA-N 0 0 445.928 4.107 50 30 IIEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 ZINC000001409390 568787553 /nfs/dbraw/zinc/78/75/53/568787553.db2.gz RDYXDOPNWRCAOU-SXGWCWSVSA-N 0 0 449.326 4.454 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(O)cc2)cc1 ZINC000001413239 568790124 /nfs/dbraw/zinc/79/01/24/568790124.db2.gz ALUGDQIDMKCUQV-QHCPKHFHSA-N 0 0 429.472 4.222 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(O)cc2)cc1 ZINC000001413240 568790144 /nfs/dbraw/zinc/79/01/44/568790144.db2.gz ALUGDQIDMKCUQV-HSZRJFAPSA-N 0 0 429.472 4.222 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(CC)cc2)cc1 ZINC000016731559 568792580 /nfs/dbraw/zinc/79/25/80/568792580.db2.gz XULCLGLCJDDYSJ-HSZRJFAPSA-N 0 0 435.520 4.429 50 30 IIEARN C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)c2ccc(OC)cc2)C1=O ZINC000009049377 568817865 /nfs/dbraw/zinc/81/78/65/568817865.db2.gz WRDPXBBYCLUHDW-SANMLTNESA-N 0 0 426.472 4.258 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2c(C)cccc2C)C1 ZINC000012062048 568821334 /nfs/dbraw/zinc/82/13/34/568821334.db2.gz JQQVNLNXIOAFOS-OAQYLSRUSA-N 0 0 442.563 4.374 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1[C@H]1COc2ccccc2O1 ZINC000014249556 568825597 /nfs/dbraw/zinc/82/55/97/568825597.db2.gz JKIUDDWQZYXCMC-IIBYNOLFSA-N 0 0 448.548 4.047 50 30 IIEARN C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1CCCCC1 ZINC000016790395 568830241 /nfs/dbraw/zinc/83/02/41/568830241.db2.gz YPPUHUBYNHXVBC-UHFFFAOYSA-N 0 0 445.639 4.471 50 30 IIEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 ZINC000001109670 568833060 /nfs/dbraw/zinc/83/30/60/568833060.db2.gz GXARCPXBBBLCSM-QGZVFWFLSA-N 0 0 426.719 4.157 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c(OC)cc2OC)C1=O ZINC000101416556 568834860 /nfs/dbraw/zinc/83/48/60/568834860.db2.gz UWERPTDULRJIFH-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccn1 ZINC000002385054 568835214 /nfs/dbraw/zinc/83/52/14/568835214.db2.gz RDUZXJUPDVPDCN-UHFFFAOYSA-N 0 0 429.933 4.227 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000001010054 568838169 /nfs/dbraw/zinc/83/81/69/568838169.db2.gz TVTGQSHZEOFGNO-JOCHJYFZSA-N 0 0 447.535 4.342 50 30 IIEARN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1sccc1C#N ZINC000019644121 568854797 /nfs/dbraw/zinc/85/47/97/568854797.db2.gz VWPBGDNKYQSCJZ-UHFFFAOYSA-N 0 0 445.957 4.360 50 30 IIEARN C=CCn1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nc2ccsc2c1=O ZINC000026085899 568862663 /nfs/dbraw/zinc/86/26/63/568862663.db2.gz QGBRDVBFMSWTRA-GOSISDBHSA-N 0 0 425.579 4.272 50 30 IIEARN C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C ZINC000027194704 568862978 /nfs/dbraw/zinc/86/29/78/568862978.db2.gz FYSRJPVRWIXTBF-PKOBYXMFSA-N 0 0 425.602 4.492 50 30 IIEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1 ZINC000016035763 568894065 /nfs/dbraw/zinc/89/40/65/568894065.db2.gz UELGLWUKGBYSOC-WUXMJOGZSA-N 0 0 439.480 4.223 50 30 IIEARN COc1ccc(CCN2C(N)=C(C#N)[C@@]3(c4ccccc4NC3=O)C3=C2CCCC3)cc1 ZINC000224107818 568905404 /nfs/dbraw/zinc/90/54/04/568905404.db2.gz ZLGBBTWJNVRPHZ-HFZDXXHNSA-N 0 0 426.520 4.389 50 30 IIEARN CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000002050131 568939596 /nfs/dbraw/zinc/93/95/96/568939596.db2.gz WJVYYAIXJODQGY-LJQANCHMSA-N 0 0 439.459 4.154 50 30 IIEARN CCCCCCCCCn1c(Sc2nc3ccccc3o2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002068953 568941623 /nfs/dbraw/zinc/94/16/23/568941623.db2.gz VCXMTOWOBZMIQN-UHFFFAOYSA-N 0 0 441.557 4.466 50 30 IIEARN C=CC[C@@H](NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F)C(=O)OCC ZINC000170594863 569141578 /nfs/dbraw/zinc/14/15/78/569141578.db2.gz KYNLIBUGPATBPB-CQSZACIVSA-N 0 0 449.351 4.148 50 30 IIEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000017187227 569175521 /nfs/dbraw/zinc/17/55/21/569175521.db2.gz KDGUFCXMSJKMJR-UHFFFAOYSA-N 0 0 448.504 4.248 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)sc2C1 ZINC000002087851 569178457 /nfs/dbraw/zinc/17/84/57/569178457.db2.gz YWULBDUXRWOISC-VXGBXAGGSA-N 0 0 438.578 4.380 50 30 IIEARN Cc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=S)Nc3ccccc3)cc2)cc1 ZINC000252461010 569184545 /nfs/dbraw/zinc/18/45/45/569184545.db2.gz JVDQAPVAXBTNEA-UHFFFAOYSA-N 0 0 425.535 4.083 50 30 IIEARN CC(/C=C\c1ccccc1)=NNC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C ZINC000252594374 569192968 /nfs/dbraw/zinc/19/29/68/569192968.db2.gz BSDWPQGOMMDYPO-SIERLMJQSA-N 0 0 429.611 4.452 50 30 IIEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 ZINC000252618969 569198176 /nfs/dbraw/zinc/19/81/76/569198176.db2.gz LLSGIXGTDLAPAO-UHFFFAOYSA-N 0 0 428.485 4.034 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(OCC)cc3)S2)cc1 ZINC000252620992 569201678 /nfs/dbraw/zinc/20/16/78/569201678.db2.gz MQKXUDFNNOAKLD-FQEVSTJZSA-N 0 0 441.553 4.464 50 30 IIEARN COCCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)SC1=Nc1ccccc1 ZINC000252630453 569204033 /nfs/dbraw/zinc/20/40/33/569204033.db2.gz UZZHNTROEXZQBA-SCWWSTLWSA-N 0 0 433.327 4.405 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN32)cc1 ZINC000002230966 569210427 /nfs/dbraw/zinc/21/04/27/569210427.db2.gz CTNZWWMOANDXMJ-RMTZWNOUSA-N 0 0 432.483 4.468 50 30 IIEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21 ZINC000002264659 569216102 /nfs/dbraw/zinc/21/61/02/569216102.db2.gz VRRLHRCKHFFIIZ-KBKYJPHKSA-N 0 0 439.306 4.272 50 30 IIEARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1Cl ZINC000027528483 569263747 /nfs/dbraw/zinc/26/37/47/569263747.db2.gz UHNLIJCMONTDRX-FGEXJBCWSA-N 0 0 427.887 4.398 50 30 IIEARN COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(O)c1)C3=O ZINC000253405839 569265365 /nfs/dbraw/zinc/26/53/65/569265365.db2.gz INIACRGCTLLWRM-IWEBCOIVSA-N 0 0 445.427 4.213 50 30 biogenic IIEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(CC)c(C)cc1C#N)CCC2 ZINC000000663292 569284931 /nfs/dbraw/zinc/28/49/31/569284931.db2.gz WYTOBHMEPGXAEW-UHFFFAOYSA-N 0 0 429.567 4.282 50 30 IIEARN C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009667809 569297541 /nfs/dbraw/zinc/29/75/41/569297541.db2.gz XNQXTMSUKOLASZ-NSHDSACASA-N 0 0 434.550 4.437 50 30 IIEARN COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(C#N)c1 ZINC000013150157 569312044 /nfs/dbraw/zinc/31/20/44/569312044.db2.gz VHBODWZJHBIQNL-UHFFFAOYSA-N 0 0 441.896 4.273 50 30 IIEARN COC(=O)c1cc(Br)cc(C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)c1 ZINC000328594186 569317528 /nfs/dbraw/zinc/31/75/28/569317528.db2.gz XSXUOYXZPNCMMW-AWEZNQCLSA-N 0 0 447.329 4.138 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1F ZINC000020309125 569359683 /nfs/dbraw/zinc/35/96/83/569359683.db2.gz GIIBBEBPOFPODY-QFIPXVFZSA-N 0 0 448.494 4.215 50 30 IIEARN CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccc3F)CC2)nc1-c1ccccc1 ZINC000020365494 569361962 /nfs/dbraw/zinc/36/19/62/569361962.db2.gz CBKJBUQMVUEYIT-UHFFFAOYSA-N 0 0 430.483 4.263 50 30 IIEARN CCCC(=O)C1C(=O)C(C)(C)C(=O)C2CC3C(=O)[C@H](C)C(=O)C(C(=O)CCC)[C@]3(O)O[C@H]21 ZINC000096563827 569401330 /nfs/dbraw/zinc/40/13/30/569401330.db2.gz XCEBACPDMJOJCP-BLVOCYBJSA-N 0 0 448.512 4.140 50 30 IIEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1)c1cccs1 ZINC000027987558 569405319 /nfs/dbraw/zinc/40/53/19/569405319.db2.gz YZQYFXVCZBAJOY-SIKLNZKXSA-N 0 0 448.544 4.335 50 30 IIEARN N#Cc1c2c(sc1NC(=O)c1cnn3c1nccc3-c1cccc([N+](=O)[O-])c1)CCCC2 ZINC000002798312 569421712 /nfs/dbraw/zinc/42/17/12/569421712.db2.gz FDIQRVSRWKQRED-UHFFFAOYSA-N 0 0 444.476 4.369 50 30 IIEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccccc1[N+](=O)[O-] ZINC000002791956 569421979 /nfs/dbraw/zinc/42/19/79/569421979.db2.gz JKHLLULSEAHSAO-LSHDLFTRSA-N 0 0 449.439 4.316 50 30 IIEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 ZINC000029148252 569427441 /nfs/dbraw/zinc/42/74/41/569427441.db2.gz MAKQMTMMVUTPCF-UHFFFAOYSA-N 0 0 439.493 4.115 50 30 IIEARN CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccc(Cl)cc3)c(=O)c2c1C ZINC000003010539 569435423 /nfs/dbraw/zinc/43/54/23/569435423.db2.gz CSCRQCVFJIPSHH-UHFFFAOYSA-N 0 0 433.942 4.261 50 30 IIEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000003041261 569438417 /nfs/dbraw/zinc/43/84/17/569438417.db2.gz QEXUIIDDEFVTOT-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN C=CCc1ccc(OC[C@H](O)COc2cccc(C(=O)NCc3ccccc3)c2)c(OC)c1 ZINC000030597145 569444405 /nfs/dbraw/zinc/44/44/05/569444405.db2.gz BKEJXKZCCVUONO-HSZRJFAPSA-N 0 0 447.531 4.172 50 30 IIEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003345441 569447023 /nfs/dbraw/zinc/44/70/23/569447023.db2.gz VSWKIJIHJXSKSN-LBPRGKRZSA-N 0 0 438.837 4.128 50 30 IIEARN CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1 ZINC000003363959 569448062 /nfs/dbraw/zinc/44/80/62/569448062.db2.gz OVIHQBKSKWCIFQ-NSHDSACASA-N 0 0 435.596 4.037 50 30 IIEARN N#Cc1c(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)sc2c1CCCC2 ZINC000003370875 569448509 /nfs/dbraw/zinc/44/85/09/569448509.db2.gz MSBWYUVNUORZGX-UHFFFAOYSA-N 0 0 445.544 4.446 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccncc1 ZINC000003385899 569448952 /nfs/dbraw/zinc/44/89/52/569448952.db2.gz KRZBAEKHIANAEU-IBGZPJMESA-N 0 0 437.569 4.098 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nnc1-c1ccncc1 ZINC000003392065 569449315 /nfs/dbraw/zinc/44/93/15/569449315.db2.gz DBTWPYQAGSPNJF-INIZCTEOSA-N 0 0 425.558 4.127 50 30 IIEARN Cc1cc(C(=O)COc2cccc(C#N)c2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000003416430 569450263 /nfs/dbraw/zinc/45/02/63/569450263.db2.gz YAJVJLSRIOXQSD-UHFFFAOYSA-N 0 0 440.503 4.025 50 30 IIEARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C#N)oc3ccccc32)ccc1Cl ZINC000003418982 569450335 /nfs/dbraw/zinc/45/03/35/569450335.db2.gz HCFRWVVXZJPRLP-UHFFFAOYSA-N 0 0 431.901 4.241 50 30 IIEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2ccc(F)cc2)CC1 ZINC000218471047 569458177 /nfs/dbraw/zinc/45/81/77/569458177.db2.gz ZLCIJUUXZODSFU-UHFFFAOYSA-N 0 0 448.567 4.126 50 30 IIEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC ZINC000032074506 569459357 /nfs/dbraw/zinc/45/93/57/569459357.db2.gz PANRJASWZWXKHE-HNNXBMFYSA-N 0 0 437.887 4.158 50 30 IIEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(Cl)ccc1OC ZINC000008708230 569470664 /nfs/dbraw/zinc/47/06/64/569470664.db2.gz ANIJYNJCOXRZRJ-UHFFFAOYSA-N 0 0 439.693 4.399 50 30 IIEARN N#CC1(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)CCCC1 ZINC000008775373 569475340 /nfs/dbraw/zinc/47/53/40/569475340.db2.gz PDCIKELECDSUHC-UHFFFAOYSA-N 0 0 438.940 4.084 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000008845844 569478914 /nfs/dbraw/zinc/47/89/14/569478914.db2.gz LTEONIDLDAZDQN-OYHNWAKOSA-N 0 0 430.460 4.085 50 30 IIEARN CCC(=O)N1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1 ZINC000039404143 569481560 /nfs/dbraw/zinc/48/15/60/569481560.db2.gz PXMCJFSSOVEHHA-UHFFFAOYSA-N 0 0 434.496 4.061 50 30 IIEARN C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1 ZINC000008882074 569482950 /nfs/dbraw/zinc/48/29/50/569482950.db2.gz RKRAADSUKJFYLQ-LBPRGKRZSA-N 0 0 435.347 4.322 50 30 IIEARN N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000040149447 569492469 /nfs/dbraw/zinc/49/24/69/569492469.db2.gz RWGBMNYSCZFTHI-UHFFFAOYSA-N 0 0 428.483 4.327 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008971893 569492731 /nfs/dbraw/zinc/49/27/31/569492731.db2.gz TVGRNBLAAABWDN-FQEVSTJZSA-N 0 0 440.459 4.037 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000009041246 569497618 /nfs/dbraw/zinc/49/76/18/569497618.db2.gz STGPBURKCWJWHD-WMLDXEAASA-N 0 0 448.338 4.268 50 30 IIEARN COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1OC ZINC000009048480 569498494 /nfs/dbraw/zinc/49/84/94/569498494.db2.gz IQKCTLDALSRXMB-UHFFFAOYSA-N 0 0 441.940 4.193 50 30 IIEARN Cc1c(C)n(-c2ccccn2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009059488 569499348 /nfs/dbraw/zinc/49/93/48/569499348.db2.gz MEDWXTRQVMDIOM-KBKYJPHKSA-N 0 0 431.887 4.284 50 30 IIEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@H]2c2cccnc2)n1 ZINC000009110753 569502179 /nfs/dbraw/zinc/50/21/79/569502179.db2.gz WHILNVUQKCINJS-UUOWRZLLSA-N 0 0 440.503 4.378 50 30 IIEARN Cc1nc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2)c(=O)n1-c1ccccc1 ZINC000009158984 569508586 /nfs/dbraw/zinc/50/85/86/569508586.db2.gz GERAHMVUAWBDPB-JVWAILMASA-N 0 0 430.471 4.474 50 30 IIEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1OC ZINC000009215956 569512085 /nfs/dbraw/zinc/51/20/85/569512085.db2.gz FJILHIJZFFQNGP-NRFANRHFSA-N 0 0 442.475 4.196 50 30 IIEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)CCCC3 ZINC000009234263 569513950 /nfs/dbraw/zinc/51/39/50/569513950.db2.gz RMYWTDUBZOUDAD-OPEKNORGSA-N 0 0 447.476 4.315 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1cccc(OC)c1 ZINC000009263936 569517274 /nfs/dbraw/zinc/51/72/74/569517274.db2.gz WIBRNJRWVWVPST-UHFFFAOYSA-N 0 0 437.550 4.480 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009272335 569517904 /nfs/dbraw/zinc/51/79/04/569517904.db2.gz JAIZOKCKMKFBRF-HSZRJFAPSA-N 0 0 442.471 4.437 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 ZINC000009272878 569517995 /nfs/dbraw/zinc/51/79/95/569517995.db2.gz ZHCRISHGDRFXRQ-UZLBHIALSA-N 0 0 427.884 4.106 50 30 IIEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000009308345 569521467 /nfs/dbraw/zinc/52/14/67/569521467.db2.gz KYALBPLGYULVJR-YPAWHYETSA-N 0 0 429.863 4.263 50 30 IIEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C)CC3)cc1 ZINC000009354707 569525133 /nfs/dbraw/zinc/52/51/33/569525133.db2.gz QFNFWFRHTADTAL-CQSZACIVSA-N 0 0 431.583 4.027 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000009359102 569525723 /nfs/dbraw/zinc/52/57/23/569525723.db2.gz UWQGEZJBZCMTHT-HSZRJFAPSA-N 0 0 428.488 4.486 50 30 IIEARN c1ccc2c(c1)nc(SCCSc1nc3ccccc3n1C[C@H]1CO1)n2C[C@H]1CO1 ZINC000009370513 569526840 /nfs/dbraw/zinc/52/68/40/569526840.db2.gz ZEYAGYHGZLRXAY-HOTGVXAUSA-N 0 0 438.578 4.068 50 30 IIEARN C=CCn1c(=O)c(CCC(=O)N2CCc3ccccc3C2)nc2cc(C(F)(F)F)ccc21 ZINC000009409932 569531172 /nfs/dbraw/zinc/53/11/72/569531172.db2.gz CVFZHYZJAKLCIN-UHFFFAOYSA-N 0 0 441.453 4.119 50 30 IIEARN Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009419673 569532545 /nfs/dbraw/zinc/53/25/45/569532545.db2.gz OUPHQTWVBRGJOT-LUOAPIJWSA-N 0 0 445.914 4.343 50 30 IIEARN CC(C)CNC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N ZINC000009420095 569532590 /nfs/dbraw/zinc/53/25/90/569532590.db2.gz WFHKBYQGCUFVHM-UHFFFAOYSA-N 0 0 427.473 4.129 50 30 IIEARN CC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000009430943 569534036 /nfs/dbraw/zinc/53/40/36/569534036.db2.gz MSYVHAAKNGBLEV-MRXNPFEDSA-N 0 0 426.361 4.015 50 30 IIEARN C=CCN(CC(=O)Nc1cc(F)ccc1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009441925 569535429 /nfs/dbraw/zinc/53/54/29/569535429.db2.gz LRLWUJITCXXIBA-UHFFFAOYSA-N 0 0 431.316 4.256 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000009451871 569536484 /nfs/dbraw/zinc/53/64/84/569536484.db2.gz MEIBXAOHPRSCOO-BXKMTCNYSA-N 0 0 440.499 4.226 50 30 IIEARN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccc(OC)cc1 ZINC000009461987 569537124 /nfs/dbraw/zinc/53/71/24/569537124.db2.gz SSDDMFLSOAWXQU-IQXSCUCBSA-N 0 0 444.531 4.361 50 30 IIEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009462795 569537379 /nfs/dbraw/zinc/53/73/79/569537379.db2.gz SKONOJZQJCAATL-UHFFFAOYSA-N 0 0 431.517 4.262 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009471034 569538896 /nfs/dbraw/zinc/53/88/96/569538896.db2.gz AZRDGLFDFWPOEP-HSZRJFAPSA-N 0 0 427.456 4.236 50 30 IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N ZINC000009580812 569548860 /nfs/dbraw/zinc/54/88/60/569548860.db2.gz DQCJYTKYLYSEPJ-UHFFFAOYSA-N 0 0 435.557 4.188 50 30 IIEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC ZINC000009583020 569549227 /nfs/dbraw/zinc/54/92/27/569549227.db2.gz SOWKPKROLIWAJQ-FQEVSTJZSA-N 0 0 440.540 4.229 50 30 IIEARN C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cs1 ZINC000009634022 569554400 /nfs/dbraw/zinc/55/44/00/569554400.db2.gz SMSHAUOHCWUBQE-UHFFFAOYSA-N 0 0 439.541 4.020 50 30 IIEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3cccc(Br)c3)sc2C1 ZINC000009639397 569555158 /nfs/dbraw/zinc/55/51/58/569555158.db2.gz SKXOXOLXXVIAAD-UHFFFAOYSA-N 0 0 434.315 4.149 50 30 IIEARN C=CCn1c(C)cc(C(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)c1C ZINC000009872715 569572516 /nfs/dbraw/zinc/57/25/16/569572516.db2.gz SFLIMAKZJKLWKS-UHFFFAOYSA-N 0 0 435.597 4.442 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000010013471 569577056 /nfs/dbraw/zinc/57/70/56/569577056.db2.gz RINGQVKQYMUECG-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN C=CCN(C(=O)CNc1ccccc1C(=O)NCCc1ccc(OC)cc1)c1ccccc1 ZINC000010173077 569578287 /nfs/dbraw/zinc/57/82/87/569578287.db2.gz JLCYYXDXGMQECW-UHFFFAOYSA-N 0 0 443.547 4.299 50 30 IIEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C2=NCC(C)(C)S2)CC1 ZINC000000886092 132232571 /nfs/dbraw/zinc/23/25/71/132232571.db2.gz CZAGCLBZINCWRO-UHFFFAOYSA-N 0 0 432.597 4.233 50 30 IIEARN C#CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)NC)c3)c3ccccc32)cc1 ZINC000002197425 518319401 /nfs/dbraw/zinc/31/94/01/518319401.db2.gz MQWMKRDAMNXDAG-UHFFFAOYSA-N 0 0 438.487 4.421 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000006027471 518451563 /nfs/dbraw/zinc/45/15/63/518451563.db2.gz OIOOIXIGQSIAPB-IWIPYMOSSA-N 0 0 427.913 4.295 50 30 IIEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 ZINC000012343283 518463273 /nfs/dbraw/zinc/46/32/73/518463273.db2.gz CVZHVQPRLCIACN-BUVRLJJBSA-N 0 0 427.913 4.295 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000008786757 518584900 /nfs/dbraw/zinc/58/49/00/518584900.db2.gz KFHNICAJBYIZDL-QGZVFWFLSA-N 0 0 440.341 4.470 50 30 IIEARN C=C(Cl)COc1ccc(CN(Cc2cccnc2)C(=O)c2cnn3cccnc23)cc1 ZINC000011786001 518651527 /nfs/dbraw/zinc/65/15/27/518651527.db2.gz COQNIKHZOOTOBX-UHFFFAOYSA-N 0 0 433.899 4.098 50 30 IIEARN C=C(Cl)CSc1nnc(CNC(=O)c2ccc(F)cc2)n1-c1ccc(OC)cc1 ZINC000011912602 518652259 /nfs/dbraw/zinc/65/22/59/518652259.db2.gz QTRYZZUPSHXDNU-UHFFFAOYSA-N 0 0 432.908 4.190 50 30 IIEARN C=CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccccc1 ZINC000009474838 518733438 /nfs/dbraw/zinc/73/34/38/518733438.db2.gz CHNWBLFBBQFNEI-UHFFFAOYSA-N 0 0 448.573 4.213 50 30 IIEARN C=CCN(C(=O)[C@@H](C)n1nc(-c2cccc(OC)c2)c2c(C)onc2c1=O)c1ccccc1 ZINC000064842488 518735854 /nfs/dbraw/zinc/73/58/54/518735854.db2.gz OUYKERFEHJJJFJ-MRXNPFEDSA-N 0 0 444.491 4.149 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)C(C)C ZINC000036122139 518752246 /nfs/dbraw/zinc/75/22/46/518752246.db2.gz JTCBLXIORYXWNS-FQEVSTJZSA-N 0 0 426.582 4.232 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000100974197 518828512 /nfs/dbraw/zinc/82/85/12/518828512.db2.gz XIOGCZIWKVHMSA-QUUARBKMSA-N 0 0 430.526 4.235 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1 ZINC000009601462 518845425 /nfs/dbraw/zinc/84/54/25/518845425.db2.gz WLXURTLTBODEBO-NWIBBQCFSA-N 0 0 427.501 4.371 50 30 IIEARN C=CCN1C(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020468066 518847359 /nfs/dbraw/zinc/84/73/59/518847359.db2.gz XROLAIIYRNGFJP-QHCPKHFHSA-N 0 0 443.469 4.448 50 30 IIEARN C=CCN1C(=S)N[C@H](c2cccc(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354471 518852482 /nfs/dbraw/zinc/85/24/82/518852482.db2.gz AYLPAUJDZOLZFI-QGZVFWFLSA-N 0 0 447.358 4.075 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037606204 518915278 /nfs/dbraw/zinc/91/52/78/518915278.db2.gz ZBLKLPJBSFKHME-RPBOFIJWSA-N 0 0 432.564 4.339 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2 ZINC000037604104 518915645 /nfs/dbraw/zinc/91/56/45/518915645.db2.gz ISPINVVGEVRQMF-RPWUZVMVSA-N 0 0 438.543 4.415 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2 ZINC000037604138 518916518 /nfs/dbraw/zinc/91/65/18/518916518.db2.gz BMRWNNKPAASLIJ-RPWUZVMVSA-N 0 0 438.543 4.415 50 30 IIEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1F ZINC000003023163 518954915 /nfs/dbraw/zinc/95/49/15/518954915.db2.gz JBEXKYWYLDMNLE-UHFFFAOYSA-N 0 0 426.469 4.335 50 30 IIEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 ZINC000024607225 519037501 /nfs/dbraw/zinc/03/75/01/519037501.db2.gz MGFAGDPTZDIANL-UHFFFAOYSA-N 0 0 448.972 4.085 50 30 IIEARN C=CCn1c(=S)n(CN2CCN(c3nccs3)CC2)nc1-c1ccc(Cl)cc1 ZINC000012774128 519165434 /nfs/dbraw/zinc/16/54/34/519165434.db2.gz NCEHWZATDUIGEH-UHFFFAOYSA-N 0 0 433.006 4.157 50 30 IIEARN C=CCn1c(COc2cccc(C)c2)nnc1SCc1cc(=O)n2c(C)csc2n1 ZINC000023819795 519187807 /nfs/dbraw/zinc/18/78/07/519187807.db2.gz FCFDQKZVIHPXFP-UHFFFAOYSA-N 0 0 439.566 4.022 50 30 IIEARN C=CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1ccc(OC)cc1 ZINC000013134988 519211300 /nfs/dbraw/zinc/21/13/00/519211300.db2.gz TVEXRYBZCPXTAA-UHFFFAOYSA-N 0 0 445.504 4.488 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3 ZINC000000731741 519219321 /nfs/dbraw/zinc/21/93/21/519219321.db2.gz HOCQBBFSEOFONT-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1csc(CC)c1 ZINC000019648002 519228819 /nfs/dbraw/zinc/22/88/19/519228819.db2.gz KLIICFFQETXBQX-UHFFFAOYSA-N 0 0 448.595 4.334 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(F)c1 ZINC000009289911 519252013 /nfs/dbraw/zinc/25/20/13/519252013.db2.gz COQHABXJRPPEKA-ZDUSSCGKSA-N 0 0 426.473 4.118 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2o1 ZINC000009304142 519253358 /nfs/dbraw/zinc/25/33/58/519253358.db2.gz BOGHUAXVIYNDFU-NSHDSACASA-N 0 0 426.527 4.157 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000009944581 519254765 /nfs/dbraw/zinc/25/47/65/519254765.db2.gz COIXHLNHEJUDII-TZMCWYRMSA-N 0 0 447.630 4.019 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@H]2CC)nnc1[C@@H]1COc2ccccc2O1 ZINC000032945575 519254951 /nfs/dbraw/zinc/25/49/51/519254951.db2.gz ALPOTGHBXPHVQS-HLIPFELVSA-N 0 0 442.585 4.248 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@H]1COc2ccccc2O1 ZINC000021603094 519255151 /nfs/dbraw/zinc/25/51/51/519255151.db2.gz CYIHPQXBYLHWLY-VQIMIIECSA-N 0 0 430.574 4.103 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)cc1 ZINC000012744993 519329146 /nfs/dbraw/zinc/32/91/46/519329146.db2.gz YVZTWGJPRUEHLC-QFIPXVFZSA-N 0 0 435.474 4.080 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1 ZINC000012589072 519330839 /nfs/dbraw/zinc/33/08/39/519330839.db2.gz VPXVYXOGINXQSL-QHCPKHFHSA-N 0 0 427.548 4.438 50 30 IIEARN CCCCCCCCn1c(N=NC(CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101125879 520049284 /nfs/dbraw/zinc/04/92/84/520049284.db2.gz HJCNIKZCUVARIC-DIBXZPPDSA-N 0 0 438.576 4.400 50 30 IIEARN CC(C)n1nc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c2ccccc2c1=O ZINC000003278989 520065800 /nfs/dbraw/zinc/06/58/00/520065800.db2.gz LYQGQVPUSLIECN-HYARGMPZSA-N 0 0 445.519 4.015 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@@H]1CCCO1)[C@H]2c1ccco1 ZINC000020503209 520264384 /nfs/dbraw/zinc/26/43/84/520264384.db2.gz WMQZXZHDIAAEED-GKVSMKOHSA-N 0 0 449.551 4.191 50 30 IIEARN CCO/N=C(\C)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C ZINC000012858837 520389616 /nfs/dbraw/zinc/38/96/16/520389616.db2.gz ZYKCIVANWHFSBJ-HZHRSRAPSA-N 0 0 444.329 4.278 50 30 IIEARN CCOC(=O)C(=NNc1ccc(SC(F)(F)F)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013301001 520393471 /nfs/dbraw/zinc/39/34/71/520393471.db2.gz MSHLUVQDBJLWGX-HZHRSRAPSA-N 0 0 441.387 4.421 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)cs1 ZINC000012412771 520530199 /nfs/dbraw/zinc/53/01/99/520530199.db2.gz OAGAJRJCCZJYHH-NRFANRHFSA-N 0 0 449.532 4.000 50 30 IIEARN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C/c2ccc(OC)c(C)c2)C1=O ZINC000033333158 520532046 /nfs/dbraw/zinc/53/20/46/520532046.db2.gz CUEDSDBAWMTLJZ-CPNJWEJPSA-N 0 0 437.517 4.174 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000036301363 520534952 /nfs/dbraw/zinc/53/49/52/520534952.db2.gz KJNSQUHGBMBODE-CPNJWEJPSA-N 0 0 441.505 4.343 50 30 IIEARN CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccccc2C#N)c1 ZINC000033265090 520686692 /nfs/dbraw/zinc/68/66/92/520686692.db2.gz JDDCCRCFROZLRG-UHFFFAOYSA-N 0 0 433.537 4.005 50 30 IIEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000000816074 520793773 /nfs/dbraw/zinc/79/37/73/520793773.db2.gz DYVOCACGXDLVQB-HXUWFJFHSA-N 0 0 429.358 4.430 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019761141 520825470 /nfs/dbraw/zinc/82/54/70/520825470.db2.gz OFZGERXMSRETKW-JLTOFOAXSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(I)o3)S2)cc1 ZINC000015723254 520860490 /nfs/dbraw/zinc/86/04/90/520860490.db2.gz DSIHTVGCDDZZCL-LCYFTJDESA-N 0 0 440.262 4.175 50 30 IIEARN CCOc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)cc1 ZINC000032984306 520882982 /nfs/dbraw/zinc/88/29/82/520882982.db2.gz GVJDVPWWZJFTNE-UHFFFAOYSA-N 0 0 449.484 4.464 50 30 IIEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 ZINC000004846008 520897743 /nfs/dbraw/zinc/89/77/43/520897743.db2.gz QFRCGTMZTZZKIR-NRFANRHFSA-N 0 0 427.497 4.382 50 30 IIEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005225680 520923237 /nfs/dbraw/zinc/92/32/37/520923237.db2.gz VZHJVCLSYBHMJI-RDPSFJRHSA-N 0 0 438.568 4.223 50 30 biogenic IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009517171 521091757 /nfs/dbraw/zinc/09/17/57/521091757.db2.gz IVANNMBVRBLBPH-KOSHJBKYSA-N 0 0 440.492 4.040 50 30 IIEARN CCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(C#N)cc3)cc2)cc1 ZINC000022581835 521186424 /nfs/dbraw/zinc/18/64/24/521186424.db2.gz FODYNRXVKHSQLC-UHFFFAOYSA-N 0 0 436.489 4.001 50 30 IIEARN CCOc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198440 521240222 /nfs/dbraw/zinc/24/02/22/521240222.db2.gz WCGVWUSCSVQCBL-MZNJEOGPSA-N 0 0 446.507 4.110 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)N2C)cc1 ZINC000001015242 521463936 /nfs/dbraw/zinc/46/39/36/521463936.db2.gz DUZZTLRUHXPPCH-MSWMJEJWSA-N 0 0 444.896 4.479 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 ZINC000009530981 521937785 /nfs/dbraw/zinc/93/77/85/521937785.db2.gz PKKZVBKLQXQVAV-QRVIBDJDSA-N 0 0 444.439 4.212 50 30 IIEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(F)cc1 ZINC000019648163 521989582 /nfs/dbraw/zinc/98/95/82/521989582.db2.gz UYGDGKSHZSJONH-ZMOGYAJESA-N 0 0 448.903 4.379 50 30 IIEARN COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000012285055 522171794 /nfs/dbraw/zinc/17/17/94/522171794.db2.gz PIQUYFLQHCNSEL-CLSQDHKPSA-N 0 0 448.556 4.159 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)c1 ZINC000013005602 522191161 /nfs/dbraw/zinc/19/11/61/522191161.db2.gz PTGOTMQVLHSSET-UHFFFAOYSA-N 0 0 445.471 4.151 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102530161 522244963 /nfs/dbraw/zinc/24/49/63/522244963.db2.gz HUDZTDKWOVFRBH-XGALWYBDSA-N 0 0 440.927 4.007 50 30 IIEARN CN(C)c1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000012346791 522249318 /nfs/dbraw/zinc/24/93/18/522249318.db2.gz CHBDDRGXJYVQRI-OAQYLSRUSA-N 0 0 428.536 4.432 50 30 IIEARN COc1cc(OC)c([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267836 522833149 /nfs/dbraw/zinc/83/31/49/522833149.db2.gz PJSDZZONSVLHGW-PEBXRYMYSA-N 0 0 448.479 4.075 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796032 522955166 /nfs/dbraw/zinc/95/51/66/522955166.db2.gz PTQHVARRUNAAOA-QFIPXVFZSA-N 0 0 433.460 4.123 50 30 IIEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C ZINC000013568617 522956546 /nfs/dbraw/zinc/95/65/46/522956546.db2.gz XIHFYSPSSKUOCR-MSOLQXFVSA-N 0 0 449.503 4.215 50 30 IIEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 ZINC000012421312 523347604 /nfs/dbraw/zinc/34/76/04/523347604.db2.gz HKHKSMKYVORHHU-UHFFFAOYSA-N 0 0 436.537 4.024 50 30 IIEARN COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[C@H](C)CC5)cc1OC ZINC000009045304 523452698 /nfs/dbraw/zinc/45/26/98/523452698.db2.gz LKWGLMLFPGRHAR-OKYTWDAHSA-N 0 0 437.525 4.032 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccccc2OC)c1C ZINC000032973321 523635117 /nfs/dbraw/zinc/63/51/17/523635117.db2.gz XKAHXUHVCTZVJR-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN CCc1c(C)sc(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)c1C#N ZINC000020531668 523716130 /nfs/dbraw/zinc/71/61/30/523716130.db2.gz CPURBWHFBQEMBC-UHFFFAOYSA-N 0 0 425.466 4.030 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008809727 523778220 /nfs/dbraw/zinc/77/82/20/523778220.db2.gz LMYHKYHHKLUDGB-DSITVLBTSA-N 0 0 432.483 4.374 50 30 IIEARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000018127838 523864623 /nfs/dbraw/zinc/86/46/23/523864623.db2.gz MGUIAECUWDCEMO-ZFVWIKOCSA-N 0 0 432.427 4.457 50 30 IIEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2ccc3c(c2)OCO3)s1 ZINC000020607204 523876438 /nfs/dbraw/zinc/87/64/38/523876438.db2.gz HWADMVRLSJQECL-MRXNPFEDSA-N 0 0 448.426 4.345 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000100106598 523969694 /nfs/dbraw/zinc/96/96/94/523969694.db2.gz RLHGIYCAVXZGTD-ZHRRBRCNSA-N 0 0 439.533 4.005 50 30 IIEARN COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cccc(C#N)c3)c2C)cc1OC ZINC000021375172 523986194 /nfs/dbraw/zinc/98/61/94/523986194.db2.gz JYURHQLNINRSES-UHFFFAOYSA-N 0 0 446.503 4.276 50 30 IIEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC4CCCCC4)o3)cc2)C1 ZINC000036627979 524102678 /nfs/dbraw/zinc/10/26/78/524102678.db2.gz SEYZSKZABPPVAO-INIZCTEOSA-N 0 0 428.558 4.378 50 30 IIEARN Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccc(C#CC(C)(C)O)cc2)c1 ZINC000012712013 524358506 /nfs/dbraw/zinc/35/85/06/524358506.db2.gz YTFLHJYTTPVORF-XMMPIXPASA-N 0 0 427.548 4.419 50 30 IIEARN Cc1ccc(CNC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575822 524426160 /nfs/dbraw/zinc/42/61/60/524426160.db2.gz WSHZEZPUOXDUAK-MOSHPQCFSA-N 0 0 442.537 4.360 50 30 IIEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)cc1 ZINC000008657202 524591305 /nfs/dbraw/zinc/59/13/05/524591305.db2.gz QIFHITKXHRABBA-VFOOBRQFSA-N 0 0 448.342 4.048 50 30 IIEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1 ZINC000012575937 524619865 /nfs/dbraw/zinc/61/98/65/524619865.db2.gz NFRBCGMNNCSQIX-WGCOJADFSA-N 0 0 437.443 4.304 50 30 IIEARN COc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 ZINC000100822184 524675501 /nfs/dbraw/zinc/67/55/01/524675501.db2.gz FTLSAOUQMFBCLM-QLYXXIJNSA-N 0 0 436.464 4.205 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009311927 525222604 /nfs/dbraw/zinc/22/26/04/525222604.db2.gz OFZDXJZFPFONNF-NPMXOYFQSA-N 0 0 445.471 4.390 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322219 525401125 /nfs/dbraw/zinc/40/11/25/525401125.db2.gz FQEJNSZXRWRVHH-IVZQSRNASA-N 0 0 448.479 4.075 50 30 IIEARN COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)c1 ZINC000002385871 525774274 /nfs/dbraw/zinc/77/42/74/525774274.db2.gz PCZXEFNYQOGNAX-JFLMPSFJSA-N 0 0 442.523 4.120 50 30 IIEARN COc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973537 526136231 /nfs/dbraw/zinc/13/62/31/526136231.db2.gz WROZPGYLKDZMLA-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN N#CCCSc1ccccc1NC(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000095953512 526463164 /nfs/dbraw/zinc/46/31/64/526463164.db2.gz QQACWKOFDQINQE-UHFFFAOYSA-N 0 0 432.343 4.213 50 30 IIEARN NC(=NOCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccccc2)nc1 ZINC000058084885 526810148 /nfs/dbraw/zinc/81/01/48/526810148.db2.gz PJHSHJNLPFGXAV-UHFFFAOYSA-N 0 0 430.386 4.168 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@H]1CCCO1 ZINC000036048055 526941268 /nfs/dbraw/zinc/94/12/68/526941268.db2.gz WLPQUXWWPXYFKN-BJWHJRFTSA-N 0 0 449.576 4.306 50 30 IIEARN Cc1ncc(CO)c2cc(C(=O)Nc3ccc(F)cc3F)/c(=N/c3ccc(C#N)cc3)oc12 ZINC000020617092 527282285 /nfs/dbraw/zinc/28/22/85/527282285.db2.gz NUPCFDPSYFSVER-OLFWJLLRSA-N 0 0 446.413 4.263 50 30 IIEARN O=C(C=Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000012624891 527607176 /nfs/dbraw/zinc/60/71/76/527607176.db2.gz BGOBHMHCSFSTIZ-JLHYYAGUSA-N 0 0 431.945 4.243 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000022146448 527671888 /nfs/dbraw/zinc/67/18/88/527671888.db2.gz GQHBVTNFFRXCFK-FQEVSTJZSA-N 0 0 439.874 4.344 50 30 IIEARN COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(O)c1OC ZINC000000627099 555513144 /nfs/dbraw/zinc/51/31/44/555513144.db2.gz KBIQUWZYSQSNDU-UHFFFAOYSA-N 0 0 425.525 4.383 50 30 IIEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000000631176 555514857 /nfs/dbraw/zinc/51/48/57/555514857.db2.gz VSGDFFAKXNJWIJ-SFHVURJKSA-N 0 0 448.500 4.329 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 ZINC000000675143 555533987 /nfs/dbraw/zinc/53/39/87/555533987.db2.gz YZBNWSFABFKJIG-OXJNMPFZSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000000702713 555543243 /nfs/dbraw/zinc/54/32/43/555543243.db2.gz BFBUYRHLWHHRIN-NRFANRHFSA-N 0 0 437.423 4.214 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000000702762 555543557 /nfs/dbraw/zinc/54/35/57/555543557.db2.gz TUJOARYVVRFCBJ-PZJWPPBQSA-N 0 0 441.911 4.496 50 30 IIEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Br)ccc3O)C(=O)N2C)cc1 ZINC000001012339 555601883 /nfs/dbraw/zinc/60/18/83/555601883.db2.gz CQUZGUGGTIEPEX-PMDYYOJLSA-N 0 0 447.310 4.175 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000001019485 555603343 /nfs/dbraw/zinc/60/33/43/555603343.db2.gz VHFFXISNWBRURH-QFIPXVFZSA-N 0 0 433.460 4.384 50 30 IIEARN COc1ccc(CCNC(=O)c2ccccc2/N=C/c2ccc(N(C)C)cc2)cc1OC ZINC000001045539 555610888 /nfs/dbraw/zinc/61/08/88/555610888.db2.gz IRHPZTJZQZIYBH-MTDXEUNCSA-N 0 0 431.536 4.493 50 30 IIEARN C=CCc1cc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000001125723 555640514 /nfs/dbraw/zinc/64/05/14/555640514.db2.gz ZUJIVEDVNSGHIF-OAQYLSRUSA-N 0 0 425.525 4.296 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000002058771 555731472 /nfs/dbraw/zinc/73/14/72/555731472.db2.gz CUTYDOZHHWPYHD-FQEVSTJZSA-N 0 0 429.900 4.402 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000002190446 555756261 /nfs/dbraw/zinc/75/62/61/555756261.db2.gz ZXOHIGJZYPUQQR-IBGZPJMESA-N 0 0 437.458 4.499 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc1 ZINC000002576222 555788240 /nfs/dbraw/zinc/78/82/40/555788240.db2.gz UPWUAYGWXMJLRT-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 ZINC000002772049 555815973 /nfs/dbraw/zinc/81/59/73/555815973.db2.gz PPXPOVZWPJSIMQ-AOMKIAJQSA-N 0 0 441.524 4.438 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)cc1 ZINC000002784382 555820132 /nfs/dbraw/zinc/82/01/32/555820132.db2.gz VXXPITOKIIXKOI-ZHRRBRCNSA-N 0 0 439.533 4.005 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 ZINC000002841042 555835587 /nfs/dbraw/zinc/83/55/87/555835587.db2.gz BDXGWVMVKARQNO-HXUWFJFHSA-N 0 0 433.489 4.359 50 30 IIEARN CCCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067870 555957756 /nfs/dbraw/zinc/95/77/56/555957756.db2.gz AZYRPOQLZNAYNG-GAJHUEQPSA-N 0 0 425.525 4.166 50 30 IIEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000008432503 556171778 /nfs/dbraw/zinc/17/17/78/556171778.db2.gz VSXFWRNNVUDVKJ-YBNTXHARSA-N 0 0 444.944 4.079 50 30 IIEARN Cc1ccc(/C=C/C(=O)c2cc(Br)ccc2OC(=O)N2CCOCC2)cc1 ZINC000008433182 556172510 /nfs/dbraw/zinc/17/25/10/556172510.db2.gz XEMDVPXOURIFNA-SOFGYWHQSA-N 0 0 430.298 4.485 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc(C(=O)OC(C)C)cc1 ZINC000008442382 556177357 /nfs/dbraw/zinc/17/73/57/556177357.db2.gz PSZZWPTYKNZURJ-LGJNPRDNSA-N 0 0 427.464 4.384 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1F ZINC000008448461 556180447 /nfs/dbraw/zinc/18/04/47/556180447.db2.gz FDSQAQJGYKJUMH-OAHLLOKOSA-N 0 0 438.293 4.079 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000008845745 556226891 /nfs/dbraw/zinc/22/68/91/556226891.db2.gz QLQSEHKLEYBYQE-RBZFPXEDSA-N 0 0 448.500 4.258 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000008926696 556234447 /nfs/dbraw/zinc/23/44/47/556234447.db2.gz RGHXAWKNEWSFCG-FQEVSTJZSA-N 0 0 445.899 4.059 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)c1 ZINC000009110326 556247432 /nfs/dbraw/zinc/24/74/32/556247432.db2.gz OYHASEGGJCHDRX-QHCPKHFHSA-N 0 0 445.471 4.495 50 30 IIEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCOC ZINC000009272792 556271469 /nfs/dbraw/zinc/27/14/69/556271469.db2.gz ZDZPTSUCMIWWCL-JOCHJYFZSA-N 0 0 439.508 4.017 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000009282459 556272136 /nfs/dbraw/zinc/27/21/36/556272136.db2.gz SDTHBBJHMAFCGY-HSZRJFAPSA-N 0 0 443.503 4.434 50 30 IIEARN COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)c(Cl)c3)S2)cc1OC ZINC000009358842 556285283 /nfs/dbraw/zinc/28/52/83/556285283.db2.gz PTZDYLDWGTXQDQ-MMXTWKRJSA-N 0 0 438.336 4.175 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000009362783 556285706 /nfs/dbraw/zinc/28/57/06/556285706.db2.gz MTMMHWMQNKHJPT-QFIPXVFZSA-N 0 0 444.443 4.382 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000009359782 556285718 /nfs/dbraw/zinc/28/57/18/556285718.db2.gz SLWLBJWQQSPSET-HSZRJFAPSA-N 0 0 443.503 4.434 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380616 556287138 /nfs/dbraw/zinc/28/71/38/556287138.db2.gz POAYUYOSSYKIEK-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000009380373 556287199 /nfs/dbraw/zinc/28/71/99/556287199.db2.gz CBEANKAMZWLDCG-MJGXDETHSA-N 0 0 427.835 4.229 50 30 IIEARN COc1cc(OC)c([C@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009410008 556288210 /nfs/dbraw/zinc/28/82/10/556288210.db2.gz MQTBEUSVPVUVLU-GYCJOSAFSA-N 0 0 446.507 4.028 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc1Br ZINC000009496010 556294893 /nfs/dbraw/zinc/29/48/93/556294893.db2.gz OKVRFWDMXUZROM-INIZCTEOSA-N 0 0 449.374 4.429 50 30 IIEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000009560083 556299520 /nfs/dbraw/zinc/29/95/20/556299520.db2.gz HFZHNEBLNBZQDO-BBRMVZONSA-N 0 0 441.911 4.370 50 30 IIEARN COc1ccc(N=C(NC(=O)Cc2ccc(OC)c(OC)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000013778202 556307809 /nfs/dbraw/zinc/30/78/09/556307809.db2.gz UNRCHDHKWAKUAP-UHFFFAOYSA-N 0 0 449.511 4.418 50 30 IIEARN O=C1CCCC2=C1[C@H](c1ccncc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000009780996 556308556 /nfs/dbraw/zinc/30/85/56/556308556.db2.gz YAJSAGASRQSZPV-SFHVURJKSA-N 0 0 434.496 4.161 50 30 IIEARN O=C(Cc1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000013897920 556330252 /nfs/dbraw/zinc/33/02/52/556330252.db2.gz MQVKEAIXDUFCIP-KRWDZBQOSA-N 0 0 448.338 4.387 50 30 IIEARN N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1NCCN1CCOCC1 ZINC000032594058 556407466 /nfs/dbraw/zinc/40/74/66/556407466.db2.gz YYARIKDFEWVMRZ-UHFFFAOYSA-N 0 0 438.915 4.190 50 30 IIEARN COc1ccc2[nH]cc(CCNC(=NC(=O)c3cccs3)Nc3nc(C)cc(C)n3)c2c1 ZINC000014671801 556431426 /nfs/dbraw/zinc/43/14/26/556431426.db2.gz DIEVCVLOERGIIC-UHFFFAOYSA-N 0 0 448.552 4.085 50 30 IIEARN C=CCn1c(SCCC(=O)Nc2cccc(F)c2)nnc1[C@@H]1COc2ccccc2O1 ZINC000032871051 556472230 /nfs/dbraw/zinc/47/22/30/556472230.db2.gz WHSAQNBVCIWJKJ-IBGZPJMESA-N 0 0 440.500 4.237 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 ZINC000015799584 556552416 /nfs/dbraw/zinc/55/24/16/556552416.db2.gz LKOFHTWKCOFSSD-FQEVSTJZSA-N 0 0 438.871 4.250 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C)cc2)c1C ZINC000032971728 556589567 /nfs/dbraw/zinc/58/95/67/556589567.db2.gz VOJKVTQHUMETBT-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(C)c2C)c1C ZINC000032971845 556590255 /nfs/dbraw/zinc/59/02/55/556590255.db2.gz KZVAFXIWTPESGQ-UHFFFAOYSA-N 0 0 447.539 4.263 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1c(C)nn(C)c1C ZINC000032972293 556590314 /nfs/dbraw/zinc/59/03/14/556590314.db2.gz ONMMHRONRBMYEC-UHFFFAOYSA-N 0 0 432.572 4.063 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2C)c(C)n1 ZINC000032972797 556591684 /nfs/dbraw/zinc/59/16/84/556591684.db2.gz GFAMMWBFTHCBJY-UHFFFAOYSA-N 0 0 446.555 4.266 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)cc(C)c2)c(C)n1 ZINC000032973010 556591950 /nfs/dbraw/zinc/59/19/50/556591950.db2.gz ULTFXNIYDCBOJZ-UHFFFAOYSA-N 0 0 447.539 4.345 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1)NCCc1c(C)nn(CC)c1C ZINC000032973157 556593297 /nfs/dbraw/zinc/59/32/97/556593297.db2.gz KLXMVWUZIRIUGO-UHFFFAOYSA-N 0 0 433.556 4.359 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCCc1c(C)nn(C)c1C ZINC000032973639 556594547 /nfs/dbraw/zinc/59/45/47/556594547.db2.gz WFWGMYFLDPQBPL-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN Cc1nc(C(=O)Nc2ccc(Br)cc2C#N)nn1-c1ccc(OC(F)F)cc1 ZINC000261490640 556626787 /nfs/dbraw/zinc/62/67/87/556626787.db2.gz RNEIENMPZUKNAQ-UHFFFAOYSA-N 0 0 448.227 4.064 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016732413 556631695 /nfs/dbraw/zinc/63/16/95/556631695.db2.gz WPOPLVJMHBZLRU-IFMALSPDSA-N 0 0 437.467 4.148 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1 ZINC000016742383 556636357 /nfs/dbraw/zinc/63/63/57/556636357.db2.gz VJCJNVSCUYNZCS-HSZRJFAPSA-N 0 0 432.520 4.390 50 30 IIEARN C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CC(C)C ZINC000011718022 556644428 /nfs/dbraw/zinc/64/44/28/556644428.db2.gz WBWFPZCHPOGQAA-UHFFFAOYSA-N 0 0 443.038 4.476 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000017095145 556658571 /nfs/dbraw/zinc/65/85/71/556658571.db2.gz WUKGXIZBLAALJT-GDBMZVCRSA-N 0 0 426.856 4.261 50 30 IIEARN Cc1cccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c1C ZINC000017195041 556672679 /nfs/dbraw/zinc/67/26/79/556672679.db2.gz ZTRYIOARRQMXQS-NXVVXOECSA-N 0 0 428.311 4.280 50 30 IIEARN Cn1c2ccc(/C=C3/S/C(=N\c4cccc(Cl)c4Cl)NC3=O)cc2n(C)c1=O ZINC000018254786 556688475 /nfs/dbraw/zinc/68/84/75/556688475.db2.gz NCQOZLXBQDXWOW-OQLLNIDSSA-N 0 0 433.320 4.075 50 30 IIEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000252629639 556693458 /nfs/dbraw/zinc/69/34/58/556693458.db2.gz UKQOKNKGPFYGJU-HXISQNHTSA-N 0 0 434.592 4.029 50 30 IIEARN C#CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 ZINC000011131418 556717663 /nfs/dbraw/zinc/71/76/63/556717663.db2.gz VHNFZKCZAHONJU-UHFFFAOYSA-N 0 0 445.569 4.015 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000019535462 556793885 /nfs/dbraw/zinc/79/38/85/556793885.db2.gz JWPMNJFFUMUNRY-HSZRJFAPSA-N 0 0 433.504 4.415 50 30 IIEARN COc1cc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019633996 556833961 /nfs/dbraw/zinc/83/39/61/556833961.db2.gz AORUGPLBIQBNIR-QHCPKHFHSA-N 0 0 441.524 4.166 50 30 IIEARN Cc1cc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc(N)n1 ZINC000008680593 556844474 /nfs/dbraw/zinc/84/44/74/556844474.db2.gz OLEYDHPWPMZKIR-UHFFFAOYSA-N 0 0 439.200 4.188 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019804983 556917996 /nfs/dbraw/zinc/91/79/96/556917996.db2.gz BHFFFWSOGMTTPM-HOYKHHGWSA-N 0 0 433.504 4.238 50 30 IIEARN CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1 ZINC000098000451 557011888 /nfs/dbraw/zinc/01/18/88/557011888.db2.gz XLYHLNVORVAILU-DHIUTWEWSA-N 0 0 447.597 4.279 50 30 IIEARN COc1cc(OC)cc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1 ZINC000023153748 557028349 /nfs/dbraw/zinc/02/83/49/557028349.db2.gz YCRQVOMZFKEHNM-UHFFFAOYSA-N 0 0 433.533 4.448 50 30 IIEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Br)cc2)c1 ZINC000046125396 557037858 /nfs/dbraw/zinc/03/78/58/557037858.db2.gz PDSJPFRLEXIQDU-UHFFFAOYSA-N 0 0 439.313 4.251 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NCc1ccccn1 ZINC000046126566 557038136 /nfs/dbraw/zinc/03/81/36/557038136.db2.gz MNTKWMNSUIXOGE-UHFFFAOYSA-N 0 0 445.523 4.064 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2Cl)c1 ZINC000046128227 557039098 /nfs/dbraw/zinc/03/90/98/557039098.db2.gz ZDLPBQIOJFXQMF-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)c1 ZINC000046128581 557039305 /nfs/dbraw/zinc/03/93/05/557039305.db2.gz SUFZMEANPHFIGK-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN CCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc(Br)c3O)cc2)CC1 ZINC000100025108 557110962 /nfs/dbraw/zinc/11/09/62/557110962.db2.gz YLRSRENAUDOMNN-OEAKJJBVSA-N 0 0 430.346 4.272 50 30 IIEARN COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)CC2)cc1 ZINC000049573969 557113891 /nfs/dbraw/zinc/11/38/91/557113891.db2.gz YMGHBXFFENZGDG-WXTAPIANSA-N 0 0 442.563 4.324 50 30 IIEARN N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 ZINC000023247977 557121512 /nfs/dbraw/zinc/12/15/12/557121512.db2.gz JFOXDEADNKYBLE-UHFFFAOYSA-N 0 0 426.520 4.107 50 30 IIEARN COC(=O)c1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1 ZINC000000719231 557149304 /nfs/dbraw/zinc/14/93/04/557149304.db2.gz WZCKGUNFOTWRCE-SFHVURJKSA-N 0 0 444.281 4.033 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100902703 557199626 /nfs/dbraw/zinc/19/96/26/557199626.db2.gz MKQOYXUIMNORQE-VLYZUMCXSA-N 0 0 449.557 4.390 50 30 IIEARN CCOP(=O)(OCC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000025559907 557214787 /nfs/dbraw/zinc/21/47/87/557214787.db2.gz ZUXILRATYSPPJI-LLVKDONJSA-N 0 0 425.654 4.354 50 30 IIEARN CCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198609 557250340 /nfs/dbraw/zinc/25/03/40/557250340.db2.gz LHTLHYZZGODYKF-OAQYLSRUSA-N 0 0 433.537 4.386 50 30 IIEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccc(Br)c1 ZINC000101285085 557267577 /nfs/dbraw/zinc/26/75/77/557267577.db2.gz PSZDKBOCWHWOQB-QGZVFWFLSA-N 0 0 434.338 4.238 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101314128 557272506 /nfs/dbraw/zinc/27/25/06/557272506.db2.gz NDSKYNHXCCMQEO-MRJHHRETSA-N 0 0 432.501 4.330 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000101314096 557272535 /nfs/dbraw/zinc/27/25/35/557272535.db2.gz JKEKGXFFZBYBPY-JBCNATCCSA-N 0 0 449.532 4.021 50 30 IIEARN COC(=O)/C=C1/S/C(=N/c2ccccc2OC)N(CCc2c[nH]c3ccccc23)C1=O ZINC000101379902 557281639 /nfs/dbraw/zinc/28/16/39/557281639.db2.gz NUCSEUFQORNGJL-OYPKHVMMSA-N 0 0 435.505 4.039 50 30 IIEARN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000101058051 557282066 /nfs/dbraw/zinc/28/20/66/557282066.db2.gz CGVSBGOKHGINMN-HSZRJFAPSA-N 0 0 426.472 4.400 50 30 IIEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 ZINC000101621124 557292379 /nfs/dbraw/zinc/29/23/79/557292379.db2.gz LRULAPGAORFRHI-HOGKFDNTSA-N 0 0 442.427 4.424 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc([N+](=O)[O-])c([O-])c2)C1=O ZINC000101728161 557296321 /nfs/dbraw/zinc/29/63/21/557296321.db2.gz YZNLUAICBAHDQH-GZTJUZNOSA-N 0 0 426.450 4.152 50 30 IIEARN COc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1CO ZINC000100117171 557314951 /nfs/dbraw/zinc/31/49/51/557314951.db2.gz UVAGNMCEZQXRBQ-NRFANRHFSA-N 0 0 428.525 4.047 50 30 IIEARN CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)S(=O)(=O)c1cccc(C#N)c1 ZINC000014198154 557316457 /nfs/dbraw/zinc/31/64/57/557316457.db2.gz QVOYUPCGRBYKIC-UHFFFAOYSA-N 0 0 434.546 4.293 50 30 IIEARN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000102368270 557318074 /nfs/dbraw/zinc/31/80/74/557318074.db2.gz YJPYTHLOLBTEHK-ZHHPLPSFSA-N 0 0 443.503 4.194 50 30 IIEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102402609 557323166 /nfs/dbraw/zinc/32/31/66/557323166.db2.gz DHVJSNJOTQBYRI-HOGKFDNTSA-N 0 0 430.508 4.167 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102537260 557346031 /nfs/dbraw/zinc/34/60/31/557346031.db2.gz NCSBURCBPZDFQH-ZHHPLPSFSA-N 0 0 445.519 4.184 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102549449 557349017 /nfs/dbraw/zinc/34/90/17/557349017.db2.gz WVZBSRQLGPRVNV-ZHHPLPSFSA-N 0 0 427.456 4.080 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102520130 557351473 /nfs/dbraw/zinc/35/14/73/557351473.db2.gz LPSQKSXEDHBWIN-SELCWUDQSA-N 0 0 446.290 4.295 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102527257 557353747 /nfs/dbraw/zinc/35/37/47/557353747.db2.gz DCBCXDKFTUBPKJ-HOGKFDNTSA-N 0 0 437.536 4.369 50 30 IIEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1 ZINC000102577464 557355073 /nfs/dbraw/zinc/35/50/73/557355073.db2.gz GGYCPDNLYPZIRU-GOSISDBHSA-N 0 0 436.309 4.493 50 30 IIEARN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@H]1c1ccccc1 ZINC000102726520 557370007 /nfs/dbraw/zinc/37/00/07/557370007.db2.gz GLJVNQYIUZDVAB-AYWGPLOBSA-N 0 0 436.552 4.156 50 30 IIEARN N#Cc1ccc(CN2CCCN(C(=O)COc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000023753981 557375575 /nfs/dbraw/zinc/37/55/75/557375575.db2.gz FJJVYXIDASTJBY-UHFFFAOYSA-N 0 0 441.531 4.464 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@@H]1c1ccc(F)cc1 ZINC000102744633 557377415 /nfs/dbraw/zinc/37/74/15/557377415.db2.gz PNTITYHMGMDUJU-SPLOXXLWSA-N 0 0 443.544 4.435 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000102882399 557408539 /nfs/dbraw/zinc/40/85/39/557408539.db2.gz ZDIKQVVEULZIIQ-AYWGPLOBSA-N 0 0 445.519 4.184 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102934848 557413298 /nfs/dbraw/zinc/41/32/98/557413298.db2.gz CYHMILHCBPHRCO-MRJHHRETSA-N 0 0 441.911 4.363 50 30 IIEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000103746109 557441136 /nfs/dbraw/zinc/44/11/36/557441136.db2.gz OWPPGNVZRGAQOY-XTCLZLMSSA-N 0 0 432.501 4.374 50 30 IIEARN Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)nc1 ZINC000103965924 557443531 /nfs/dbraw/zinc/44/35/31/557443531.db2.gz PJKSSPGZEIJMCN-MRXNPFEDSA-N 0 0 441.516 4.080 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000044859001 557538299 /nfs/dbraw/zinc/53/82/99/557538299.db2.gz GVQIFRUBQVCERR-HSZRJFAPSA-N 0 0 428.492 4.474 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1 ZINC000229940162 557834230 /nfs/dbraw/zinc/83/42/30/557834230.db2.gz AIPDHJPPNYVCHT-ZSWSYRPQSA-N 0 0 431.554 4.011 50 30 IIEARN CCc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=S)NCCOC)cc1 ZINC000008684444 562962142 /nfs/dbraw/zinc/96/21/42/562962142.db2.gz IDBYVOZBMKPGIX-OAQYLSRUSA-N 0 0 444.597 4.177 50 30 IIEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2n1 ZINC000008687286 562962983 /nfs/dbraw/zinc/96/29/83/562962983.db2.gz SYAUQIDNWMQZJQ-UHFFFAOYSA-N 0 0 444.274 4.282 50 30 IIEARN C=CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104984944 568623525 /nfs/dbraw/zinc/62/35/25/568623525.db2.gz KMUXVMRTSXDUSP-NHCUHLMSSA-N 0 0 432.923 4.038 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000001009641 568651267 /nfs/dbraw/zinc/65/12/67/568651267.db2.gz LFLUYPGPXPKIJO-LJQANCHMSA-N 0 0 429.476 4.056 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1Cl ZINC000001106933 568659305 /nfs/dbraw/zinc/65/93/05/568659305.db2.gz HGHIXVBMROFGIB-HXUWFJFHSA-N 0 0 439.895 4.383 50 30 IIEARN Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C#N)cc4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000001133153 568661853 /nfs/dbraw/zinc/66/18/53/568661853.db2.gz IVXFIPWFBCMMOH-UHFFFAOYSA-N 0 0 425.488 4.425 50 30 IIEARN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000034813483 568738271 /nfs/dbraw/zinc/73/82/71/568738271.db2.gz MRMIYPFXWZKZOJ-UHFFFAOYSA-N 0 0 438.487 4.209 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000006016481 568740229 /nfs/dbraw/zinc/74/02/29/568740229.db2.gz YBMYGDBKZPALNV-IBGZPJMESA-N 0 0 436.489 4.339 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC ZINC000019137990 568745193 /nfs/dbraw/zinc/74/51/93/568745193.db2.gz IEWNQXASHSBVTB-QFIPXVFZSA-N 0 0 430.460 4.190 50 30 IIEARN C=C[C@](C)(C[C@@H](OCOC)[C@]1(C)C2=C(CCC2=O)CC[C@@H]1C)C(=O)C([N+]#N)=C([O-])OC ZINC000526066229 568745356 /nfs/dbraw/zinc/74/53/56/568745356.db2.gz UQBVIMJSHSWXAR-VITDHJIUSA-O 0 0 433.525 4.449 50 30 IIEARN O=C(C[C@H]1CC2=C(C[C@@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 ZINC000334160969 568783834 /nfs/dbraw/zinc/78/38/34/568783834.db2.gz PUONXUIWGDCQFK-HUUCEWRRSA-N 0 0 426.875 4.345 50 30 IIEARN O=C(ON1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1Cl ZINC000001383941 568784325 /nfs/dbraw/zinc/78/43/25/568784325.db2.gz KWDNGROGCBYZRR-LIKPIUCQSA-N 0 0 429.859 4.304 50 30 IIEARN O=C(OCC#CCSc1nnc(Cc2ccccc2)o1)c1ccc(Br)cc1 ZINC000010034865 568819648 /nfs/dbraw/zinc/81/96/48/568819648.db2.gz WNEOXMJTBGPDBG-UHFFFAOYSA-N 0 0 443.322 4.375 50 30 IIEARN C=CCn1c(CNC(=O)c2cc(OC)ccc2OC)nnc1SCc1cccc(C)c1 ZINC000011868205 568820820 /nfs/dbraw/zinc/82/08/20/568820820.db2.gz VMFUAMAGWUFTDV-UHFFFAOYSA-N 0 0 438.553 4.012 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 ZINC000012843341 568821927 /nfs/dbraw/zinc/82/19/27/568821927.db2.gz KRZYLSWMXYWUJU-UHFFFAOYSA-N 0 0 436.566 4.069 50 30 IIEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C ZINC000001481290 568825232 /nfs/dbraw/zinc/82/52/32/568825232.db2.gz HWWUSBOFBMDUDP-SFHVURJKSA-N 0 0 448.500 4.329 50 30 IIEARN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CN[C@H](C)c2csc(C)n2)c1=O ZINC000015007180 568827885 /nfs/dbraw/zinc/82/78/85/568827885.db2.gz WIPLRZVXRHEXIO-CYBMUJFWSA-N 0 0 433.961 4.387 50 30 IIEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000016733353 568830277 /nfs/dbraw/zinc/83/02/77/568830277.db2.gz OAEBYTYZTXVMGZ-ATVHPVEESA-N 0 0 440.594 4.135 50 30 IIEARN C=CCn1c(=O)c2cc(I)ccc2nc1SCc1ccccc1 ZINC000001109405 568833105 /nfs/dbraw/zinc/83/31/05/568833105.db2.gz OXWCATGMPQZHSV-UHFFFAOYSA-N 0 0 434.302 4.479 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 ZINC000002113511 568834682 /nfs/dbraw/zinc/83/46/82/568834682.db2.gz YLTWIQYJOPTYBZ-QFIPXVFZSA-N 0 0 448.504 4.186 50 30 IIEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(C)c2)[C@H](C)C1 ZINC000015786606 568836279 /nfs/dbraw/zinc/83/62/79/568836279.db2.gz OSKMLGOJIRGFST-HXUWFJFHSA-N 0 0 438.572 4.098 50 30 IIEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000015786602 568836301 /nfs/dbraw/zinc/83/63/01/568836301.db2.gz FXMGZYWFWDOYDZ-UHFFFAOYSA-N 0 0 444.963 4.055 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000688550 568836415 /nfs/dbraw/zinc/83/64/15/568836415.db2.gz XDMXAGBKZMJCJN-HSZRJFAPSA-N 0 0 433.508 4.014 50 30 IIEARN CCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1OC ZINC000006138845 568845184 /nfs/dbraw/zinc/84/51/84/568845184.db2.gz WDZLINMMUGXHHT-SGSZHJQISA-N 0 0 425.554 4.211 50 30 IIEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000006143452 568845660 /nfs/dbraw/zinc/84/56/60/568845660.db2.gz MJWFRFHPQPAFKF-AUEPDCJTSA-N 0 0 448.310 4.204 50 30 IIEARN C=CCN(Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000019792749 568855030 /nfs/dbraw/zinc/85/50/30/568855030.db2.gz OWPZMRJDHNJQJI-HSZRJFAPSA-N 0 0 427.614 4.310 50 30 IIEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccc(C)cc1)CCN(C)C3 ZINC000019995467 568855560 /nfs/dbraw/zinc/85/55/60/568855560.db2.gz AEHWAIGCRUOYCE-UHFFFAOYSA-N 0 0 437.594 4.059 50 30 IIEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)c(Cl)cc1OC ZINC000006195721 568876840 /nfs/dbraw/zinc/87/68/40/568876840.db2.gz SOKPRPHPPUPLHJ-FQEVSTJZSA-N 0 0 439.895 4.489 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000006195940 568877141 /nfs/dbraw/zinc/87/71/41/568877141.db2.gz ACTCHVWIESOQHD-DEOSSOPVSA-N 0 0 448.519 4.406 50 30 IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)[C@@H](c1cccc(O)c1)CC(=O)O3 ZINC000524730746 568904228 /nfs/dbraw/zinc/90/42/28/568904228.db2.gz VXULXAAEOQHFSJ-VXPBSYOQSA-N 0 0 428.396 4.178 50 30 biogenic IIEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000006445161 568907247 /nfs/dbraw/zinc/90/72/47/568907247.db2.gz BRJMPWFLSAKBIC-NRFANRHFSA-N 0 0 448.862 4.242 50 30 IIEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2cccc(Cl)c2)CC1 ZINC000064473609 568930527 /nfs/dbraw/zinc/93/05/27/568930527.db2.gz FSOZNOLDVPWBFC-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)COC(=O)CCc2ccsc2)c1C#N ZINC000016674179 568937266 /nfs/dbraw/zinc/93/72/66/568937266.db2.gz MTAXYSNBAFIFBX-UHFFFAOYSA-N 0 0 439.512 4.340 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000004372628 568939978 /nfs/dbraw/zinc/93/99/78/568939978.db2.gz VBYDHQRDFMXTIQ-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)CCC ZINC000169680160 568990834 /nfs/dbraw/zinc/99/08/34/568990834.db2.gz AXEUTXHNOISXEP-NZQKXSOJSA-N 0 0 442.625 4.210 50 30 IIEARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc(C#N)c2)N(C)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000036397951 569101006 /nfs/dbraw/zinc/10/10/06/569101006.db2.gz RYGHNKIRMXFVFO-NRFANRHFSA-N 0 0 434.452 4.305 50 30 IIEARN CCCn1ncc2c1nc(C1CC1)cc2C(=O)Nc1c(C#N)cnn1-c1ccc(OC)cc1 ZINC000036616334 569122751 /nfs/dbraw/zinc/12/27/51/569122751.db2.gz ONJDNPMGQRMHIV-UHFFFAOYSA-N 0 0 441.495 4.037 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000008958838 569174592 /nfs/dbraw/zinc/17/45/92/569174592.db2.gz YHVLSUGXORAPFP-YZSQISJMSA-N 0 0 441.597 4.435 50 30 IIEARN CCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CC[C@H](NC(=O)c2ccccc2)CC1 ZINC000252467480 569184828 /nfs/dbraw/zinc/18/48/28/569184828.db2.gz NXGKLFCJAAWQMW-VABKMULXSA-N 0 0 441.616 4.195 50 30 IIEARN COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1OC ZINC000002544436 569185925 /nfs/dbraw/zinc/18/59/25/569185925.db2.gz FMWPARAXOZPJCB-BUVRLJJBSA-N 0 0 435.505 4.244 50 30 IIEARN CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F ZINC000002191725 569190672 /nfs/dbraw/zinc/19/06/72/569190672.db2.gz XZKIUYITRVHPBQ-WLRWDXFRSA-N 0 0 445.507 4.140 50 30 IIEARN O=C(Oc1ccc(C=NN2C(=O)c3ccccc3C2=O)cc1)c1ccc(Br)cc1 ZINC000252614204 569197568 /nfs/dbraw/zinc/19/75/68/569197568.db2.gz JGWSFXSBUCRKIA-UHFFFAOYSA-N 0 0 449.260 4.298 50 30 IIEARN CC1=CC(=O)C=CC1=N/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000252622921 569201969 /nfs/dbraw/zinc/20/19/69/569201969.db2.gz OFVUMLFMMBJCDD-SOXATPCPSA-N 0 0 443.322 4.111 50 30 IIEARN COc1ccc(C(=O)OCCC(C)(C)CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000252626578 569203369 /nfs/dbraw/zinc/20/33/69/569203369.db2.gz RBQPAQWIKLZJJH-UHFFFAOYSA-N 0 0 430.417 4.183 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccccc3OC)S2)cc1 ZINC000252629454 569203877 /nfs/dbraw/zinc/20/38/77/569203877.db2.gz UGFGVRGMHONJAN-LJQANCHMSA-N 0 0 427.526 4.074 50 30 IIEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000002246322 569214343 /nfs/dbraw/zinc/21/43/43/569214343.db2.gz MAVCOJJMUKYFGE-LQKURTRISA-N 0 0 444.539 4.368 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1O ZINC000253409814 569265704 /nfs/dbraw/zinc/26/57/04/569265704.db2.gz MLWDKKAYZTYQDZ-MTEVNVADSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1O ZINC000253415082 569266269 /nfs/dbraw/zinc/26/62/69/569266269.db2.gz ZNULVGCFZRLRJM-SOFYTKRASA-N 0 0 430.412 4.164 50 30 biogenic IIEARN O=C1c2ccccc2C(=O)C(N2CCCC2)=C1Nc1ccc(I)cc1 ZINC000027534070 569267260 /nfs/dbraw/zinc/26/72/60/569267260.db2.gz QSELUHFYQWTIOV-UHFFFAOYSA-N 0 0 444.272 4.090 50 30 IIEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(Cl)c1 ZINC000009222261 569294399 /nfs/dbraw/zinc/29/43/99/569294399.db2.gz RCDYBMRXNGZCAZ-SGWCAAJKSA-N 0 0 445.910 4.024 50 30 IIEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002395729 569298327 /nfs/dbraw/zinc/29/83/27/569298327.db2.gz UYIZDEQJTISVKC-UVHMKAGCSA-N 0 0 440.532 4.349 50 30 IIEARN Cc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 ZINC000002408364 569300512 /nfs/dbraw/zinc/30/05/12/569300512.db2.gz NVMNCFVUMOROON-ZMOGYAJESA-N 0 0 447.545 4.252 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1C#N)CC2 ZINC000012978554 569305720 /nfs/dbraw/zinc/30/57/20/569305720.db2.gz MOFLYKIPPODAMM-SANMLTNESA-N 0 0 427.504 4.162 50 30 IIEARN Cc1cc(C)n2nc(S[C@@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 ZINC000013128774 569311228 /nfs/dbraw/zinc/31/12/28/569311228.db2.gz OTEITPBANDDWRJ-ZDUSSCGKSA-N 0 0 426.571 4.063 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccccc1F ZINC000019771454 569329163 /nfs/dbraw/zinc/32/91/63/569329163.db2.gz SMUWBXOYAPXZFC-IQMFZBJNSA-N 0 0 435.451 4.089 50 30 IIEARN CC1=C(C(=O)c2ccccc2)[C@](NC(=O)C2CC2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000020069927 569333370 /nfs/dbraw/zinc/33/33/70/569333370.db2.gz VXKWSPILLCGOCM-HSZRJFAPSA-N 0 0 442.437 4.013 50 30 IIEARN CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@]1(NC(=O)CCc1ccccc1)C(F)(F)F ZINC000020367499 569362184 /nfs/dbraw/zinc/36/21/84/569362184.db2.gz QHPVOBFSDPQGEZ-QHCPKHFHSA-N 0 0 444.453 4.255 50 30 IIEARN CCCC(=O)C1C(=O)C(C)(C)C(=O)C2CC3C(=O)[C@H](C)C(=O)C(C(=O)CCC)[C@@]3(O)O[C@@H]21 ZINC000096563829 569401266 /nfs/dbraw/zinc/40/12/66/569401266.db2.gz XCEBACPDMJOJCP-NRCPAECLSA-N 0 0 448.512 4.140 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCCC)c(OC)c1 ZINC000002487023 569405057 /nfs/dbraw/zinc/40/50/57/569405057.db2.gz QQMYHJHWWKQYJL-NRFANRHFSA-N 0 0 444.553 4.254 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487272 569405203 /nfs/dbraw/zinc/40/52/03/569405203.db2.gz RUJVXYFCTVMUCM-AZUAARDMSA-N 0 0 444.553 4.252 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2scc(-c3ccco3)c2c1=O ZINC000002725803 569418515 /nfs/dbraw/zinc/41/85/15/569418515.db2.gz NMAUFKPNPSIWOB-NRFANRHFSA-N 0 0 442.566 4.051 50 30 IIEARN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1F ZINC000002729198 569418658 /nfs/dbraw/zinc/41/86/58/569418658.db2.gz IWEUJIXLRPZKFL-NWIBBQCFSA-N 0 0 427.501 4.371 50 30 IIEARN N#CCSc1nc2ccccc2c(=O)n1CCCn1nc(C(F)(F)F)cc1C1CC1 ZINC000002741215 569419951 /nfs/dbraw/zinc/41/99/51/569419951.db2.gz GXYVLZASXLWLIK-UHFFFAOYSA-N 0 0 433.459 4.195 50 30 IIEARN Cc1c(/N=C\c2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n(-c2ccccc2)n1C ZINC000003252389 569442968 /nfs/dbraw/zinc/44/29/68/569442968.db2.gz ABGAZWWYOMLILQ-QRQIAZFYSA-N 0 0 434.503 4.483 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)sc2c1CCCCC2 ZINC000003320819 569445976 /nfs/dbraw/zinc/44/59/76/569445976.db2.gz NOALQJHCIGLPRH-UHFFFAOYSA-N 0 0 447.354 4.376 50 30 IIEARN CCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000038653686 569465816 /nfs/dbraw/zinc/46/58/16/569465816.db2.gz XQPZOBIXSOWGBZ-UHFFFAOYSA-N 0 0 446.482 4.277 50 30 IIEARN C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nnc1-c1ccccc1 ZINC000008705049 569470373 /nfs/dbraw/zinc/47/03/73/569470373.db2.gz LBWQEKUHPGEOGV-UHFFFAOYSA-N 0 0 435.509 4.491 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827593 569477743 /nfs/dbraw/zinc/47/77/43/569477743.db2.gz DCBSMIPMXNVGJL-NRFANRHFSA-N 0 0 434.448 4.092 50 30 IIEARN C=CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 ZINC000008845429 569478795 /nfs/dbraw/zinc/47/87/95/569478795.db2.gz VKPGLGJXIRYPSS-RUZDIDTESA-N 0 0 438.487 4.488 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008895964 569483844 /nfs/dbraw/zinc/48/38/44/569483844.db2.gz GWBHAGCWVJHVAJ-JOCHJYFZSA-N 0 0 446.459 4.339 50 30 IIEARN O=[N+]([O-])c1cccc(-c2ccc(C=NN=c3cc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)c1 ZINC000009031872 569497181 /nfs/dbraw/zinc/49/71/81/569497181.db2.gz LPSQFJNDFCBWBO-LFVJCYFKSA-N 0 0 447.499 4.291 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c(OC)c1 ZINC000009049330 569498574 /nfs/dbraw/zinc/49/85/74/569498574.db2.gz HEYRZPIKTGDYGK-UUYOSTAYSA-N 0 0 438.457 4.088 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009069847 569500085 /nfs/dbraw/zinc/50/00/85/569500085.db2.gz KVGGXZVGLQJFAS-HSZRJFAPSA-N 0 0 444.487 4.353 50 30 IIEARN COCCn1c2ccccc2nc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009073773 569500149 /nfs/dbraw/zinc/50/01/49/569500149.db2.gz UUJPIZRSKMGWAD-UHFFFAOYSA-N 0 0 426.567 4.225 50 30 IIEARN COc1ccccc1Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)s1 ZINC000009139703 569507259 /nfs/dbraw/zinc/50/72/59/569507259.db2.gz LHHHAPJUXMNUMR-UHFFFAOYSA-N 0 0 443.579 4.443 50 30 IIEARN N#CCN(C(=O)CSc1nc(-c2ccc(Br)cc2)c[nH]1)c1ccccc1 ZINC000009254657 569516415 /nfs/dbraw/zinc/51/64/15/569516415.db2.gz DXJKBMWRSXUMTE-UHFFFAOYSA-N 0 0 427.327 4.488 50 30 IIEARN C=CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 ZINC000009216319 569512136 /nfs/dbraw/zinc/51/21/36/569512136.db2.gz PPGSUBVPZUEOGQ-QNGOZBTKSA-N 0 0 431.448 4.236 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(OC)c(OC)c1 ZINC000009262930 569517120 /nfs/dbraw/zinc/51/71/20/569517120.db2.gz RYWPUXVFTXTKTP-UHFFFAOYSA-N 0 0 442.516 4.327 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000009272271 569517898 /nfs/dbraw/zinc/51/78/98/569517898.db2.gz BFLRNQUESCXFIC-PKOBYXMFSA-N 0 0 442.855 4.006 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009293125 569520120 /nfs/dbraw/zinc/52/01/20/569520120.db2.gz HZOUEEKYRRUBBJ-LJQANCHMSA-N 0 0 434.473 4.006 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009312396 569521852 /nfs/dbraw/zinc/52/18/52/569521852.db2.gz SRCPAGJZQCPCSI-VOIUYBSRSA-N 0 0 441.483 4.494 50 30 IIEARN N#Cc1c2c(sc1NC(=O)COC(=O)CSc1nc3ccccc3o1)CCCCC2 ZINC000009316755 569522321 /nfs/dbraw/zinc/52/23/21/569522321.db2.gz WCYZXYWFJUQNIP-UHFFFAOYSA-N 0 0 441.534 4.304 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009329421 569522862 /nfs/dbraw/zinc/52/28/62/569522862.db2.gz JJOGTEGZHJJQBX-NRFANRHFSA-N 0 0 434.448 4.092 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000009329422 569522902 /nfs/dbraw/zinc/52/29/02/569522902.db2.gz JJOGTEGZHJJQBX-OAQYLSRUSA-N 0 0 434.448 4.092 50 30 IIEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)c1C#N ZINC000009338308 569523680 /nfs/dbraw/zinc/52/36/80/569523680.db2.gz FKDQSKRZLDBCPO-OAHLLOKOSA-N 0 0 443.960 4.416 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000009350518 569524782 /nfs/dbraw/zinc/52/47/82/569524782.db2.gz OFMKNMVUUWAMLJ-JOCHJYFZSA-N 0 0 429.476 4.044 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009412306 569531608 /nfs/dbraw/zinc/53/16/08/569531608.db2.gz DDKBTICIHPIHDP-QFIPXVFZSA-N 0 0 448.475 4.482 50 30 IIEARN CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 ZINC000009428698 569533625 /nfs/dbraw/zinc/53/36/25/569533625.db2.gz UWQIXTNVWHCCMC-YIGGXCJMSA-N 0 0 435.471 4.363 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1ccco1 ZINC000009430248 569533947 /nfs/dbraw/zinc/53/39/47/569533947.db2.gz DJICSGXYKBHMPN-NRFANRHFSA-N 0 0 426.476 4.476 50 30 IIEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2ccc([N+](=O)[O-])cc2)s1 ZINC000009434449 569534713 /nfs/dbraw/zinc/53/47/13/569534713.db2.gz DQQDFXGSSIPIRY-ZVBGSRNCSA-N 0 0 437.393 4.179 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000009459429 569536857 /nfs/dbraw/zinc/53/68/57/569536857.db2.gz CBLIOMVPXHALBY-OAQYLSRUSA-N 0 0 446.415 4.092 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000009482431 569539462 /nfs/dbraw/zinc/53/94/62/569539462.db2.gz JIDMTQURZCJKAR-XKZIYDEJSA-N 0 0 438.457 4.088 50 30 IIEARN C=CCSCC(=O)Oc1ccc(/C=C/C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1OC ZINC000009495381 569541050 /nfs/dbraw/zinc/54/10/50/569541050.db2.gz KNGGWQKGUJPAOH-JXMROGBWSA-N 0 0 442.493 4.388 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000009510889 569542809 /nfs/dbraw/zinc/54/28/09/569542809.db2.gz WANTZTOHZFXRTD-GYCJOSAFSA-N 0 0 426.476 4.070 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000009517168 569543551 /nfs/dbraw/zinc/54/35/51/569543551.db2.gz IVANNMBVRBLBPH-MHECFPHRSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000009579820 569548568 /nfs/dbraw/zinc/54/85/68/569548568.db2.gz CDOWVIWSSWRVDY-JOCHJYFZSA-N 0 0 439.563 4.388 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000009582113 569549202 /nfs/dbraw/zinc/54/92/02/569549202.db2.gz FBGZROABQJUCNW-UHFFFAOYSA-N 0 0 427.888 4.165 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009583463 569549297 /nfs/dbraw/zinc/54/92/97/569549297.db2.gz QVHSYGCFTFBPQN-HNNXBMFYSA-N 0 0 431.627 4.264 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(OC)c1 ZINC000009601442 569551598 /nfs/dbraw/zinc/55/15/98/569551598.db2.gz AEGRPWDMFGCMBP-KHUIZHDGSA-N 0 0 439.537 4.240 50 30 IIEARN COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000010013637 569577103 /nfs/dbraw/zinc/57/71/03/569577103.db2.gz ARLQUXGZCDYKSM-QFIPXVFZSA-N 0 0 440.446 4.286 50 30 IIEARN COc1ccccc1N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000009797653 132329298 /nfs/dbraw/zinc/32/92/98/132329298.db2.gz ITQFCMWXVGPVEE-UHFFFAOYSA-N 0 0 438.597 4.048 50 30 IIEARN CC1CCN(c2nc(SCC(=O)Nc3nccs3)c(C#N)c3c2CCCC3)CC1 ZINC000013593029 132351447 /nfs/dbraw/zinc/35/14/47/132351447.db2.gz QUPCEJYNTPJONJ-UHFFFAOYSA-N 0 0 427.599 4.256 50 30 IIEARN C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F ZINC000062488003 518261069 /nfs/dbraw/zinc/26/10/69/518261069.db2.gz PBKLMIFXTXRZJV-UHFFFAOYSA-N 0 0 449.448 4.026 50 30 IIEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304832 518310760 /nfs/dbraw/zinc/31/07/60/518310760.db2.gz DGLALZAVYLEFAH-XMMPIXPASA-N 0 0 445.563 4.257 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)CCC ZINC000036309005 518749972 /nfs/dbraw/zinc/74/99/72/518749972.db2.gz AXEUTXHNOISXEP-REWPJTCUSA-N 0 0 442.625 4.210 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)C1CC1 ZINC000036116043 518754453 /nfs/dbraw/zinc/75/44/53/518754453.db2.gz GCJBIFZQZXKHMU-HXUWFJFHSA-N 0 0 444.984 4.331 50 30 IIEARN C=CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cccs1 ZINC000014239984 518757399 /nfs/dbraw/zinc/75/73/99/518757399.db2.gz RUVCVLQYAOHMNA-UHFFFAOYSA-N 0 0 428.535 4.356 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=O)C1CCCC1 ZINC000036040425 518792520 /nfs/dbraw/zinc/79/25/20/518792520.db2.gz ARDQHWICEQGKBD-UHFFFAOYSA-N 0 0 443.613 4.451 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(OC)cc2)c1 ZINC000003024669 518816770 /nfs/dbraw/zinc/81/67/70/518816770.db2.gz VWJPUDAJNQOKST-UHFFFAOYSA-N 0 0 440.496 4.468 50 30 IIEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834576 518855956 /nfs/dbraw/zinc/85/59/56/518855956.db2.gz RCOJWZSPVIYPHH-OAQYLSRUSA-N 0 0 441.453 4.297 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(OCC)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009167123 518875878 /nfs/dbraw/zinc/87/58/78/518875878.db2.gz INRNBNXPIHCVAA-UHFFFAOYSA-N 0 0 444.553 4.132 50 30 IIEARN C=CCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000013401582 518888029 /nfs/dbraw/zinc/88/80/29/518888029.db2.gz MJIPAIZINIDRMX-UHFFFAOYSA-N 0 0 446.878 4.165 50 30 IIEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037606202 518926660 /nfs/dbraw/zinc/92/66/60/518926660.db2.gz ZBLKLPJBSFKHME-DQEYMECFSA-N 0 0 432.564 4.339 50 30 IIEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000002286283 518964601 /nfs/dbraw/zinc/96/46/01/518964601.db2.gz WPAQUCJBQVSGJP-LGMDPLHJSA-N 0 0 440.594 4.135 50 30 IIEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000027017007 518972741 /nfs/dbraw/zinc/97/27/41/518972741.db2.gz OPDHEFMDKZWCEC-HSZRJFAPSA-N 0 0 444.560 4.370 50 30 IIEARN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC ZINC000033348186 519013046 /nfs/dbraw/zinc/01/30/46/519013046.db2.gz CTEDLCQJXOUHLW-XSFVSMFZSA-N 0 0 435.476 4.146 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1 ZINC000013130982 519020158 /nfs/dbraw/zinc/02/01/58/519020158.db2.gz HGZQMIUAYXOXMW-OAQYLSRUSA-N 0 0 449.532 4.178 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002503520 519042091 /nfs/dbraw/zinc/04/20/91/519042091.db2.gz GTZKFXOHSUOXPP-OAQYLSRUSA-N 0 0 444.553 4.109 50 30 IIEARN C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC ZINC000016361313 519049872 /nfs/dbraw/zinc/04/98/72/519049872.db2.gz DLLPTZZWVNOYHK-OAQYLSRUSA-N 0 0 425.460 4.056 50 30 IIEARN C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)Nc4ncc(C)s4)c3)c(=O)c2c1 ZINC000020719032 519051789 /nfs/dbraw/zinc/05/17/89/519051789.db2.gz CJDISKXBIOJVOK-UHFFFAOYSA-N 0 0 432.505 4.276 50 30 IIEARN C=CCOc1cccc2c1cc(C(=O)N1CCN(c3ccccc3OC)CC1)n2CC=C ZINC000035910789 519063869 /nfs/dbraw/zinc/06/38/69/519063869.db2.gz JNORKCUKAHXQQS-UHFFFAOYSA-N 0 0 431.536 4.363 50 30 IIEARN C=CCSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 ZINC000002322614 519081207 /nfs/dbraw/zinc/08/12/07/519081207.db2.gz NDXZHVLHGSDJRY-UHFFFAOYSA-N 0 0 434.302 4.328 50 30 IIEARN C=CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC ZINC000000997864 519183278 /nfs/dbraw/zinc/18/32/78/519183278.db2.gz ZWVRESGHNIXGJO-UHFFFAOYSA-N 0 0 443.960 4.469 50 30 IIEARN C=CCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000001465385 519207077 /nfs/dbraw/zinc/20/70/77/519207077.db2.gz SIICDYSQWYQVMU-CYBMUJFWSA-N 0 0 445.635 4.239 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccnc1 ZINC000013514382 519224068 /nfs/dbraw/zinc/22/40/68/519224068.db2.gz HLEYUAPBXGXZJI-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2cccc(C)c2C)c1C ZINC000064813782 519269687 /nfs/dbraw/zinc/26/96/87/519269687.db2.gz KGCATCLKTZUXOQ-UHFFFAOYSA-N 0 0 441.535 4.159 50 30 IIEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccn2)c1 ZINC000012373422 519332074 /nfs/dbraw/zinc/33/20/74/519332074.db2.gz MLKAJQVWZMDRAU-SANMLTNESA-N 0 0 435.527 4.473 50 30 IIEARN CC(=O)C1=C(OC(=O)c2ccc(C)cc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1 ZINC000020893935 519370572 /nfs/dbraw/zinc/37/05/72/519370572.db2.gz YCGXOIGPJFPGIT-UHFFFAOYSA-N 0 0 447.512 4.314 50 30 IIEARN CC(=O)Nc1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020558919 519720772 /nfs/dbraw/zinc/72/07/72/519720772.db2.gz OYFNNWUYWOBINB-HZHRSRAPSA-N 0 0 447.516 4.131 50 30 IIEARN CC(=O)OC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21 ZINC000013608154 519754962 /nfs/dbraw/zinc/75/49/62/519754962.db2.gz ZXJUYYVXWSPYDJ-UHFFFAOYSA-N 0 0 433.485 4.006 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 ZINC000012564068 519829204 /nfs/dbraw/zinc/82/92/04/519829204.db2.gz RTQYTOZUBODTHX-BTYIYWSLSA-N 0 0 447.008 4.056 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1 ZINC000020595365 520208738 /nfs/dbraw/zinc/20/87/38/520208738.db2.gz DBNJYQVHSZBJRV-NTKDMRAZSA-N 0 0 432.520 4.405 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000000847599 520498920 /nfs/dbraw/zinc/49/89/20/520498920.db2.gz JMPZAHWPFZRPSH-UUOWRZLLSA-N 0 0 433.504 4.326 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036301290 520533434 /nfs/dbraw/zinc/53/34/34/520533434.db2.gz SKUGLUDIIBAZSY-WOJGMQOQSA-N 0 0 441.505 4.261 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000036301366 520535950 /nfs/dbraw/zinc/53/59/50/520535950.db2.gz HFXBDPOZIWMIGN-QGOAFFKASA-N 0 0 441.505 4.343 50 30 IIEARN CC1(C)Cc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)CO1 ZINC000009348440 520576982 /nfs/dbraw/zinc/57/69/82/520576982.db2.gz FXEIGUGWDLWXLN-LIMNOBDPSA-N 0 0 427.917 4.394 50 30 IIEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000012411882 521110950 /nfs/dbraw/zinc/11/09/50/521110950.db2.gz DKOVEWBVKAMIDN-YBNTXHARSA-N 0 0 444.944 4.079 50 30 IIEARN CCOc1ccccc1-n1c2ccc(S(=O)(=O)N(CC)CC)cc2nc1SCC#N ZINC000012627541 521446038 /nfs/dbraw/zinc/44/60/38/521446038.db2.gz IYKOYMKOCROLTC-UHFFFAOYSA-N 0 0 444.582 4.070 50 30 IIEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000017268850 521784964 /nfs/dbraw/zinc/78/49/64/521784964.db2.gz GWGZCTVLGJUKTE-MEDUHNTESA-N 0 0 426.498 4.133 50 30 IIEARN COC(=O)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000011869195 521936561 /nfs/dbraw/zinc/93/65/61/521936561.db2.gz YGURREBNYMNOOA-CFRMEGHHSA-N 0 0 444.439 4.360 50 30 biogenic IIEARN COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC#N)cc(OC)c1OC ZINC000009539426 521965605 /nfs/dbraw/zinc/96/56/05/521965605.db2.gz GNWIMPNOZODBBZ-FOWTUZBSSA-N 0 0 430.460 4.428 50 30 IIEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000017097246 521989214 /nfs/dbraw/zinc/98/92/14/521989214.db2.gz RTDOABAZNYVZMF-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1)c1cccs1 ZINC000020573468 522007916 /nfs/dbraw/zinc/00/79/16/522007916.db2.gz IIIJOUVCTJMMOQ-GHTZIAJQSA-N 0 0 433.533 4.024 50 30 IIEARN CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)Nc1ccc(-n2nccc2C(F)(F)F)cc1 ZINC000328593046 522340905 /nfs/dbraw/zinc/34/09/05/522340905.db2.gz HTQGDZQHSQTJHI-KDOFPFPSSA-N 0 0 437.466 4.254 50 30 IIEARN CN(CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000014905816 522532406 /nfs/dbraw/zinc/53/24/06/522532406.db2.gz ASSCRCZAXRSDFL-UHFFFAOYSA-N 0 0 440.908 4.105 50 30 IIEARN CCc1nc2sc3c(c2c(N2CCN(C(=O)Nc4ccc(C#N)cc4)CC2)n1)CCCC3 ZINC000035867172 522538929 /nfs/dbraw/zinc/53/89/29/522538929.db2.gz BKCKBLLERMDMEC-UHFFFAOYSA-N 0 0 446.580 4.358 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000013617530 522820872 /nfs/dbraw/zinc/82/08/72/522820872.db2.gz FKRWYFVVOIQDAM-VFCFBJKWSA-N 0 0 445.563 4.454 50 30 IIEARN COc1cc(OC)c([C@H]2Nc3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267833 522837653 /nfs/dbraw/zinc/83/76/53/522837653.db2.gz PJSDZZONSVLHGW-RCDICMHDSA-N 0 0 448.479 4.075 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000013568574 522922082 /nfs/dbraw/zinc/92/20/82/522922082.db2.gz BXRLGWNEKHBKBZ-XJKSGUPXSA-N 0 0 441.911 4.370 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(C4CCCCCCC4)CC3=O)n2)cc1OC ZINC000013655477 523162998 /nfs/dbraw/zinc/16/29/98/523162998.db2.gz YCWJAVAMTVPHKO-UHFFFAOYSA-N 0 0 427.570 4.452 50 30 IIEARN COc1ccc(Br)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCC2)C1=O ZINC000020518786 523489906 /nfs/dbraw/zinc/48/99/06/523489906.db2.gz TUGDBWFAGJZHAE-ODLFYWEKSA-N 0 0 430.298 4.375 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)cc1F ZINC000013691771 523563162 /nfs/dbraw/zinc/56/31/62/523563162.db2.gz MCRISMIJZQCGSP-OAQYLSRUSA-N 0 0 436.414 4.147 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3cccc(F)c3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984488 523571541 /nfs/dbraw/zinc/57/15/41/523571541.db2.gz NCVYDRAVNZQGPV-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN CN1CCN([C@H]2/C(=N\C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C2(C)C)CC1 ZINC000021152183 523921365 /nfs/dbraw/zinc/92/13/65/523921365.db2.gz OEZKJDVBZYXMIP-SXHXIUBKSA-N 0 0 434.628 4.043 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000033834373 524008154 /nfs/dbraw/zinc/00/81/54/524008154.db2.gz AIPDHJPPNYVCHT-GNCOGERQSA-N 0 0 431.554 4.011 50 30 IIEARN COc1cccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267208 524130315 /nfs/dbraw/zinc/13/03/15/524130315.db2.gz WSEWRHAMOLPSPZ-RBZFPXEDSA-N 0 0 436.443 4.205 50 30 IIEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3Cl)CC2)o1 ZINC000021799684 524321545 /nfs/dbraw/zinc/32/15/45/524321545.db2.gz AFAQAZIAVVREJX-ZHACJKMWSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccc(NC(=S)N/N=C2\C[C@@](C)(c3cccnc3)Oc3ccc(O)cc32)cc1 ZINC000020683650 524665796 /nfs/dbraw/zinc/66/57/96/524665796.db2.gz JSMLRVCHZXAMAO-XCQFTPQJSA-N 0 0 434.521 4.184 50 30 IIEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)c3ccccc3F)c2)C1 ZINC000009443536 524886521 /nfs/dbraw/zinc/88/65/21/524886521.db2.gz JFOHNCMSLAAMTG-ROUUACIJSA-N 0 0 443.544 4.053 50 30 IIEARN Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000012197884 525034401 /nfs/dbraw/zinc/03/44/01/525034401.db2.gz GMTVNNMWFBBJAK-HXUWFJFHSA-N 0 0 431.536 4.340 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458957 525222211 /nfs/dbraw/zinc/22/22/11/525222211.db2.gz UKCPAFWSFCQJIG-OAQYLSRUSA-N 0 0 437.423 4.214 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389936 525232708 /nfs/dbraw/zinc/23/27/08/525232708.db2.gz ZDTIQGOIZJJUIY-RCDICMHDSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cccc(OC)c3OC)C2)cc1 ZINC000012321489 525235031 /nfs/dbraw/zinc/23/50/31/525235031.db2.gz PEXZHTUQFSGMII-QKKBWIMNSA-N 0 0 448.479 4.075 50 30 IIEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)c3ccccc3F)c2)C1 ZINC000012601714 525388091 /nfs/dbraw/zinc/38/80/91/525388091.db2.gz JFOHNCMSLAAMTG-HDICACEKSA-N 0 0 443.544 4.053 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(O)c2)cc1OC ZINC000009576784 525400896 /nfs/dbraw/zinc/40/08/96/525400896.db2.gz RKDCUJJNBIDSMH-CMJOXMDJSA-N 0 0 448.475 4.370 50 30 IIEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000012527960 525678821 /nfs/dbraw/zinc/67/88/21/525678821.db2.gz AFRFGUHSUZPQAU-UHFFFAOYSA-N 0 0 438.532 4.154 50 30 IIEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)ccc1OC(C)C ZINC000013451574 526199223 /nfs/dbraw/zinc/19/92/23/526199223.db2.gz XEKZZNYKWXMWMX-HSZRJFAPSA-N 0 0 443.503 4.351 50 30 IIEARN COc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(C)cc2)c1 ZINC000064874248 526203846 /nfs/dbraw/zinc/20/38/46/526203846.db2.gz SZADCBJODPCAJO-QHCPKHFHSA-N 0 0 428.492 4.474 50 30 IIEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)c1 ZINC000003041693 526205595 /nfs/dbraw/zinc/20/55/95/526205595.db2.gz XAASCMXMSDHQEU-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000012807661 526289213 /nfs/dbraw/zinc/28/92/13/526289213.db2.gz HWLAEEDXVPIUQN-CCEZHUSRSA-N 0 0 431.536 4.220 50 30 IIEARN N#CC1(CCc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000034936184 526433998 /nfs/dbraw/zinc/43/39/98/526433998.db2.gz ZPXIXINNTGLNEI-UHFFFAOYSA-N 0 0 433.371 4.376 50 30 IIEARN N#CCCn1cc(C(=O)Cn2cnc3c(Cl)cc(Cl)cc3c2=O)c2ccccc21 ZINC000057709191 526468094 /nfs/dbraw/zinc/46/80/94/526468094.db2.gz UAVLNPPCIUTOSA-UHFFFAOYSA-N 0 0 425.275 4.455 50 30 IIEARN N#C[C@H](COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)Cc1ccc(F)cc1 ZINC000058026992 526508689 /nfs/dbraw/zinc/50/86/89/526508689.db2.gz AYLIJBSNPVJSMK-LJQANCHMSA-N 0 0 442.446 4.161 50 30 IIEARN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)CC3)cc2)c(F)c1 ZINC000012843138 526601143 /nfs/dbraw/zinc/60/11/43/526601143.db2.gz HCEBLAGJOIUCQB-UHFFFAOYSA-N 0 0 432.474 4.411 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000008897840 526639631 /nfs/dbraw/zinc/63/96/31/526639631.db2.gz LFXCJXUYMZMKJD-QFIPXVFZSA-N 0 0 427.460 4.298 50 30 IIEARN N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418494 526784966 /nfs/dbraw/zinc/78/49/66/526784966.db2.gz KSCHGHANUPVSCR-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102549459 526955855 /nfs/dbraw/zinc/95/58/55/526955855.db2.gz WVZBSRQLGPRVNV-AYWGPLOBSA-N 0 0 427.456 4.080 50 30 IIEARN O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035326315 527214267 /nfs/dbraw/zinc/21/42/67/527214267.db2.gz NWNKBGLGDCQBOX-UHFFFAOYSA-N 0 0 433.533 4.005 50 30 IIEARN O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2cccnc2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000019898204 527592297 /nfs/dbraw/zinc/59/22/97/527592297.db2.gz CCKIVMVPAOXMHQ-LKUDQCMESA-N 0 0 446.448 4.440 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccccc1F ZINC000032973666 527622061 /nfs/dbraw/zinc/62/20/61/527622061.db2.gz ABPPPEZMJLCIAY-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1ccc(Br)cc1 ZINC000000625888 555512611 /nfs/dbraw/zinc/51/26/11/555512611.db2.gz XFVFNGHWXMOUGE-GOSISDBHSA-N 0 0 439.265 4.216 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccncc2)cc1 ZINC000001082020 555626290 /nfs/dbraw/zinc/62/62/90/555626290.db2.gz OMWPVKOYPSYAFK-NTKDMRAZSA-N 0 0 432.520 4.403 50 30 IIEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 ZINC000001118086 555635535 /nfs/dbraw/zinc/63/55/35/555635535.db2.gz URIYSWFVUXATIM-PXAZEXFGSA-N 0 0 439.537 4.012 50 30 IIEARN O=C(Cn1cc(/C=N/N2C(=O)c3ccccc3C2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000001184976 555673696 /nfs/dbraw/zinc/67/36/96/555673696.db2.gz OYLPEMQVXUJCEV-UVHMKAGCSA-N 0 0 440.434 4.049 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(Br)cc2)cc1 ZINC000001196815 555677052 /nfs/dbraw/zinc/67/70/52/555677052.db2.gz FQDOMHUZZNXFEI-GOSISDBHSA-N 0 0 444.281 4.115 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001201807 555678796 /nfs/dbraw/zinc/67/87/96/555678796.db2.gz UZMAEXUYGLAWJQ-RUZDIDTESA-N 0 0 446.547 4.473 50 30 IIEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001220240 555685314 /nfs/dbraw/zinc/68/53/14/555685314.db2.gz HHLDUIHZYGCINJ-XMMPIXPASA-N 0 0 445.515 4.227 50 30 IIEARN COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NN=C1C(=O)CC(C)(C)CC1=O ZINC000001220255 555685751 /nfs/dbraw/zinc/68/57/51/555685751.db2.gz MEGGEHRCUPNANB-UHFFFAOYSA-N 0 0 427.888 4.327 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000002083515 555738921 /nfs/dbraw/zinc/73/89/21/555738921.db2.gz SUBHLCCFBLMMBJ-XMMPIXPASA-N 0 0 447.487 4.005 50 30 IIEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002246214 555761774 /nfs/dbraw/zinc/76/17/74/555761774.db2.gz BVTLYTCLTQUYID-VULFUBBASA-N 0 0 426.505 4.040 50 30 IIEARN Cc1ccc(N2C(=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002394542 555775464 /nfs/dbraw/zinc/77/54/64/555775464.db2.gz FVQJMTOUCZDTGH-JOCHJYFZSA-N 0 0 436.474 4.448 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000002739726 555807080 /nfs/dbraw/zinc/80/70/80/555807080.db2.gz XHLFUYKINXKJKE-XMMPIXPASA-N 0 0 431.488 4.169 50 30 IIEARN COc1c(OC(C)=O)ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c1[N+](=O)[O-] ZINC000002833829 555832331 /nfs/dbraw/zinc/83/23/31/555832331.db2.gz JAPLUDSJEYHBIC-GDNBJRDFSA-N 0 0 444.490 4.432 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000004075340 555958386 /nfs/dbraw/zinc/95/83/86/555958386.db2.gz ZCENSOIDKONUBO-JOCHJYFZSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 ZINC000006878910 556108085 /nfs/dbraw/zinc/10/80/85/556108085.db2.gz IUZIFNFBTXZVHV-BWORXHKJSA-N 0 0 448.342 4.048 50 30 IIEARN COc1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008427185 556169409 /nfs/dbraw/zinc/16/94/09/556169409.db2.gz QDVNEPDFCXTRND-NLRVBDNBSA-N 0 0 445.571 4.460 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009042047 556241842 /nfs/dbraw/zinc/24/18/42/556241842.db2.gz CDCLIPISBUIMLF-QHCPKHFHSA-N 0 0 444.487 4.186 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OC)cc1 ZINC000009135487 556249247 /nfs/dbraw/zinc/24/92/47/556249247.db2.gz FHRRRISOPWNDFT-GOSISDBHSA-N 0 0 428.282 4.222 50 30 IIEARN CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000009262800 556269844 /nfs/dbraw/zinc/26/98/44/556269844.db2.gz BAGZDVAIXMLMBG-UHFFFAOYSA-N 0 0 434.229 4.161 50 30 IIEARN COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)c(Cl)c3)S2)cc1OC ZINC000009358839 556285292 /nfs/dbraw/zinc/28/52/92/556285292.db2.gz PTZDYLDWGTXQDQ-KQFRHJRUSA-N 0 0 438.336 4.175 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000009359780 556285874 /nfs/dbraw/zinc/28/58/74/556285874.db2.gz SLWLBJWQQSPSET-QHCPKHFHSA-N 0 0 443.503 4.434 50 30 IIEARN COc1cc(OC)c([C@@H]2C3C(=O)C[C@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009410007 556288168 /nfs/dbraw/zinc/28/81/68/556288168.db2.gz MQTBEUSVPVUVLU-VOIUYBSRSA-N 0 0 446.507 4.028 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)cc1 ZINC000009560056 556299459 /nfs/dbraw/zinc/29/94/59/556299459.db2.gz CCAMVBSQNHOVRT-MAUKXSAKSA-N 0 0 426.310 4.462 50 30 IIEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000013757008 556300737 /nfs/dbraw/zinc/30/07/37/556300737.db2.gz RCCNQVRRRBCYSX-RSZPVBOMSA-N 0 0 430.555 4.391 50 30 IIEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2C)NCCc2c[nH]c3ccccc23)n1 ZINC000010075192 556324975 /nfs/dbraw/zinc/32/49/75/556324975.db2.gz LHWWUUGDBGAXMS-UHFFFAOYSA-N 0 0 426.524 4.324 50 30 IIEARN N#C[C@@H](c1nc2ccccc2nc1NCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032828679 556412969 /nfs/dbraw/zinc/41/29/69/556412969.db2.gz NCCOTKXPUDQJSH-QFIPXVFZSA-N 0 0 446.507 4.462 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)c2n[nH]c3ccc(I)cc32)cc1 ZINC000072302689 556547286 /nfs/dbraw/zinc/54/72/86/556547286.db2.gz GPZFMMZCRWWSCM-UHFFFAOYSA-N 0 0 447.276 4.005 50 30 IIEARN COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1OCc1ccccc1 ZINC000015931120 556565176 /nfs/dbraw/zinc/56/51/76/556565176.db2.gz DAHRMHRXBRKJKZ-LJQANCHMSA-N 0 0 445.313 4.254 50 30 IIEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OCC#N)S2)cc1 ZINC000015931917 556565443 /nfs/dbraw/zinc/56/54/43/556565443.db2.gz ZUTZJAXEEJGVMK-BOPFTXTBSA-N 0 0 444.310 4.252 50 30 IIEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1OCC(=O)Nc1ccccc1 ZINC000001148104 556574251 /nfs/dbraw/zinc/57/42/51/556574251.db2.gz SEGWSODPCLPIEI-RUZDIDTESA-N 0 0 441.487 4.058 50 30 IIEARN CC1(C)COP(=O)([C@@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OC1 ZINC000016157435 556586048 /nfs/dbraw/zinc/58/60/48/556586048.db2.gz DIZPSGKWYREALN-LLVKDONJSA-N 0 0 437.665 4.354 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1cc(C)cc(C)c1 ZINC000032972297 556590337 /nfs/dbraw/zinc/59/03/37/556590337.db2.gz WRJDUJBBVGKMAL-UHFFFAOYSA-N 0 0 432.572 4.118 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(F)c(F)c1)Nc1ccc(C)cc1C ZINC000032972540 556590968 /nfs/dbraw/zinc/59/09/68/556590968.db2.gz ZSWSWRRWCMORCQ-UHFFFAOYSA-N 0 0 425.483 4.330 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCc1c(C)nn(C)c1C ZINC000032972550 556590979 /nfs/dbraw/zinc/59/09/79/556590979.db2.gz LHTBFASKTYYESS-UHFFFAOYSA-N 0 0 433.556 4.451 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972549 556590981 /nfs/dbraw/zinc/59/09/81/556590981.db2.gz NUMBRWOIYKTUBR-UHFFFAOYSA-N 0 0 433.556 4.451 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1)Nc1ccc(Br)cc1 ZINC000032972640 556591203 /nfs/dbraw/zinc/59/12/03/556591203.db2.gz PUNUIPCYERKWAQ-UHFFFAOYSA-N 0 0 440.345 4.198 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2OC)c(C)n1 ZINC000032972953 556591714 /nfs/dbraw/zinc/59/17/14/556591714.db2.gz LKBUZUSSSFCBGT-UHFFFAOYSA-N 0 0 448.571 4.074 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)c(F)c1)Nc1cc(C)cc(C)c1 ZINC000032973688 556595596 /nfs/dbraw/zinc/59/55/96/556595596.db2.gz CPCVZMBALWJLIN-UHFFFAOYSA-N 0 0 439.510 4.373 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984489 556603792 /nfs/dbraw/zinc/60/37/92/556603792.db2.gz VOLYRRODQHFHPE-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000016732437 556631927 /nfs/dbraw/zinc/63/19/27/556631927.db2.gz IGIGQNBCJLEKIC-FYYLOGMGSA-N 0 0 433.504 4.317 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016734487 556632821 /nfs/dbraw/zinc/63/28/21/556632821.db2.gz LQFFHCAAJVDHGE-HXUWFJFHSA-N 0 0 427.884 4.130 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000017095140 556658638 /nfs/dbraw/zinc/65/86/38/556658638.db2.gz HPZYEMOPGVYGKB-GUYCJALGSA-N 0 0 426.856 4.261 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000017095147 556658653 /nfs/dbraw/zinc/65/86/53/556658653.db2.gz WUKGXIZBLAALJT-ZBFHGGJFSA-N 0 0 426.856 4.261 50 30 IIEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2 ZINC000017113611 556668147 /nfs/dbraw/zinc/66/81/47/556668147.db2.gz UPYZIKRIGXBVHL-KRWDZBQOSA-N 0 0 439.537 4.200 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000018066816 556682683 /nfs/dbraw/zinc/68/26/83/556682683.db2.gz HHCGJMFJMGDFND-JOCHJYFZSA-N 0 0 431.467 4.065 50 30 IIEARN COc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000019535465 556793961 /nfs/dbraw/zinc/79/39/61/556793961.db2.gz JWPMNJFFUMUNRY-QHCPKHFHSA-N 0 0 433.504 4.415 50 30 IIEARN C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 ZINC000002631149 556801135 /nfs/dbraw/zinc/80/11/35/556801135.db2.gz DVSFWOMSVOIVOW-UHFFFAOYSA-N 0 0 448.379 4.284 50 30 IIEARN CCCCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCC3 ZINC000003535665 556817358 /nfs/dbraw/zinc/81/73/58/556817358.db2.gz ILPIECCPOPQTFS-JOCHJYFZSA-N 0 0 446.642 4.283 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019644279 556839240 /nfs/dbraw/zinc/83/92/40/556839240.db2.gz VLTZZSPEOIIXHC-JXFKEZNVSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019804981 556918042 /nfs/dbraw/zinc/91/80/42/556918042.db2.gz BHFFFWSOGMTTPM-UUOWRZLLSA-N 0 0 433.504 4.238 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccccc3F)cc2)CC1 ZINC000033310185 557093318 /nfs/dbraw/zinc/09/33/18/557093318.db2.gz CBRVMDXQIWTNBD-UHFFFAOYSA-N 0 0 439.491 4.016 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2nnc3c4ccccc4nc(-c4ccco4)n23)c1 ZINC000033330636 557114684 /nfs/dbraw/zinc/11/46/84/557114684.db2.gz SQBHFWMYWYTUCA-UHFFFAOYSA-N 0 0 426.461 4.140 50 30 IIEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)NCCCc1ccccc1 ZINC000002656489 557120065 /nfs/dbraw/zinc/12/00/65/557120065.db2.gz RIWIWFYPKHHRNO-UHFFFAOYSA-N 0 0 427.957 4.077 50 30 IIEARN C=CCOc1ccc(/C=C2\S/C(=N\c3ccc(C(=O)OCC)cc3)NC2=O)cc1OC ZINC000033348499 557123237 /nfs/dbraw/zinc/12/32/37/557123237.db2.gz BYCDJZLBDZLZOT-ZHZULCJRSA-N 0 0 438.505 4.328 50 30 IIEARN N#Cc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 ZINC000011371962 557128372 /nfs/dbraw/zinc/12/83/72/557128372.db2.gz FCTMXFDZHUDSMW-HSZRJFAPSA-N 0 0 426.451 4.158 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OCC)cc3)S2)cc1 ZINC000017952314 557130423 /nfs/dbraw/zinc/13/04/23/557130423.db2.gz MQKXUDFNNOAKLD-ZPKJPUMHSA-N 0 0 441.553 4.464 50 30 IIEARN C=CCc1cccc2cc(C(=O)Nc3ccc(I)cc3)c(=O)oc21 ZINC000000716855 557148024 /nfs/dbraw/zinc/14/80/24/557148024.db2.gz URJPDXSMVKLERF-UHFFFAOYSA-N 0 0 431.229 4.378 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccs1 ZINC000000718676 557148903 /nfs/dbraw/zinc/14/89/03/557148903.db2.gz SHGUFXGHVBJHTO-UHFFFAOYSA-N 0 0 428.539 4.100 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000796015 557204555 /nfs/dbraw/zinc/20/45/55/557204555.db2.gz DMFFTBJDDXUOMK-JOCHJYFZSA-N 0 0 433.460 4.118 50 30 IIEARN Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)sc1CC(N)=O ZINC000024902260 557205166 /nfs/dbraw/zinc/20/51/66/557205166.db2.gz WOFVXSJPCHZTLG-UHFFFAOYSA-N 0 0 445.614 4.005 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000101069981 557223677 /nfs/dbraw/zinc/22/36/77/557223677.db2.gz LXWSVPRYNODBAU-NLWPQFNZSA-N 0 0 448.338 4.111 50 30 IIEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000018037497 557231542 /nfs/dbraw/zinc/23/15/42/557231542.db2.gz GRBKSRVYRYYYRE-XTCLZLMSSA-N 0 0 432.501 4.325 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000018044983 557234360 /nfs/dbraw/zinc/23/43/60/557234360.db2.gz GBZJQBLPWIMZPE-JOCHJYFZSA-N 0 0 432.451 4.398 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000026458951 557241513 /nfs/dbraw/zinc/24/15/13/557241513.db2.gz UKCPAFWSFCQJIG-NRFANRHFSA-N 0 0 437.423 4.214 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000100133349 557242000 /nfs/dbraw/zinc/24/20/00/557242000.db2.gz YHVDRDASVCDIEZ-FOIQADDNSA-N 0 0 429.563 4.361 50 30 IIEARN O=C(CSc1nc2ccc(/N=C\c3cc(Cl)ccc3O)cc2s1)N1CCOCC1 ZINC000100457547 557261732 /nfs/dbraw/zinc/26/17/32/557261732.db2.gz XFUCCSNQHFCIPK-JJFYIABZSA-N 0 0 447.969 4.357 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cccc(OC)c1OC ZINC000101284447 557267667 /nfs/dbraw/zinc/26/76/67/557267667.db2.gz OWRVKVNHTCWVKU-FQEVSTJZSA-N 0 0 428.533 4.488 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1 ZINC000101287743 557267831 /nfs/dbraw/zinc/26/78/31/557267831.db2.gz DFVIGPKBVAQXIP-MOBKVPTQSA-N 0 0 430.460 4.170 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000101288073 557268196 /nfs/dbraw/zinc/26/81/96/557268196.db2.gz PSEXHXLEOFYVSC-MOBKVPTQSA-N 0 0 446.459 4.183 50 30 IIEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OCC ZINC000101357899 557275649 /nfs/dbraw/zinc/27/56/49/557275649.db2.gz IIKGGTNOZYXPLC-UHFFFAOYSA-N 0 0 429.476 4.255 50 30 IIEARN CC1=NN(c2ccccc2)C(=O)C1=C(NNC(=S)Nc1ccccc1)c1ccccc1 ZINC000100946282 557279465 /nfs/dbraw/zinc/27/94/65/557279465.db2.gz ZYNZKQXPWWRSLX-LXAYZEPESA-N 0 0 427.533 4.416 50 30 IIEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101503825 557290264 /nfs/dbraw/zinc/29/02/64/557290264.db2.gz RORNBABCNDBEGQ-HOGKFDNTSA-N 0 0 430.435 4.410 50 30 IIEARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(/C=N/O)c4ccccc4C3c3ccccc32)cc1 ZINC000101985634 557297642 /nfs/dbraw/zinc/29/76/42/557297642.db2.gz BLFGYNNFNVQHRM-OSCMMYHMSA-N 0 0 438.483 4.096 50 30 IIEARN N#Cc1c(NC(=O)CC[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 ZINC000014140680 557309558 /nfs/dbraw/zinc/30/95/58/557309558.db2.gz ZQPJCNMHSBCFKC-IBGZPJMESA-N 0 0 437.565 4.435 50 30 IIEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[NH2+][C@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165264 557312486 /nfs/dbraw/zinc/31/24/86/557312486.db2.gz BHCKVAFRQICGSI-WZONZLPQSA-N 0 0 434.584 4.324 50 30 IIEARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000014158150 557312534 /nfs/dbraw/zinc/31/25/34/557312534.db2.gz GVOHMHHXEONRFV-UHFFFAOYSA-N 0 0 426.501 4.218 50 30 IIEARN C=CCc1ccccc1OCCOc1c(I)cc(C=O)cc1OC ZINC000002866691 557312778 /nfs/dbraw/zinc/31/27/78/557312778.db2.gz YTPZORJJGJAKBS-UHFFFAOYSA-N 0 0 438.261 4.299 50 30 IIEARN C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Cl)cc1 ZINC000002881575 557316507 /nfs/dbraw/zinc/31/65/07/557316507.db2.gz XMQLSSULHLPDAC-UHFFFAOYSA-N 0 0 446.985 4.127 50 30 IIEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCCCCC)cc3)nn2c1=O ZINC000033168267 557326334 /nfs/dbraw/zinc/32/63/34/557326334.db2.gz PSWRSGABNMPEHY-OQKWZONESA-N 0 0 447.560 4.500 50 30 IIEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccccc4OCCCC)c(=O)n3n2)cc1 ZINC000033168335 557326356 /nfs/dbraw/zinc/32/63/56/557326356.db2.gz IRXCVIPZKHGICO-LTGZKZEYSA-N 0 0 433.533 4.109 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 ZINC000102484516 557331151 /nfs/dbraw/zinc/33/11/51/557331151.db2.gz ZSZJLZGYRFAKQY-ZHHPLPSFSA-N 0 0 437.536 4.488 50 30 IIEARN CC(=O)NCCN(C(=O)c1oc(Br)cc1C)c1ccc(Br)cn1 ZINC000328594731 557342888 /nfs/dbraw/zinc/34/28/88/557342888.db2.gz ANEHYPKYFKZZCV-UHFFFAOYSA-N 0 0 445.111 4.131 50 30 IIEARN CN(C)/C=C/C(=O)C1(c2ccc(Br)cc2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000072233858 557344251 /nfs/dbraw/zinc/34/42/51/557344251.db2.gz CPTLCLZEAWEDHQ-JLHYYAGUSA-N 0 0 437.378 4.362 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000102546029 557348615 /nfs/dbraw/zinc/34/86/15/557348615.db2.gz UCADQYKTZXBVJF-ZHHPLPSFSA-N 0 0 445.471 4.024 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc43)CC2)cc1 ZINC000023437702 557354899 /nfs/dbraw/zinc/35/48/99/557354899.db2.gz OTUNIKKUYZPCPA-UHFFFAOYSA-N 0 0 433.515 4.126 50 30 IIEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000102577262 557355189 /nfs/dbraw/zinc/35/51/89/557355189.db2.gz NPABCWWKNVJEKZ-HXUWFJFHSA-N 0 0 431.492 4.080 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102648663 557360990 /nfs/dbraw/zinc/36/09/90/557360990.db2.gz HUDZTDKWOVFRBH-BARGBQKOSA-N 0 0 440.927 4.007 50 30 IIEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000102741751 557376255 /nfs/dbraw/zinc/37/62/55/557376255.db2.gz QDSIHAICLZQAKD-WOOAAIBNSA-N 0 0 440.908 4.427 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@@H]1c1ccc(F)cc1 ZINC000102744634 557377390 /nfs/dbraw/zinc/37/73/90/557377390.db2.gz PNTITYHMGMDUJU-LHSJRXKWSA-N 0 0 443.544 4.435 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000102770761 557381651 /nfs/dbraw/zinc/38/16/51/557381651.db2.gz DXTHZNUCQLEOKV-VAGBDARLSA-N 0 0 440.499 4.069 50 30 IIEARN COc1ccc(OC)c(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c1 ZINC000023990265 557390067 /nfs/dbraw/zinc/39/00/67/557390067.db2.gz BVZHIYGJYOYQEP-UHFFFAOYSA-N 0 0 441.535 4.007 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102875019 557396829 /nfs/dbraw/zinc/39/68/29/557396829.db2.gz FEHYXQXNKJCZIQ-HOGKFDNTSA-N 0 0 428.444 4.259 50 30 IIEARN C=CCc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(OC)c1O ZINC000100297265 557398615 /nfs/dbraw/zinc/39/86/15/557398615.db2.gz RPYGUNHUAGVJIL-HOOOWYMWSA-N 0 0 438.505 4.150 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1 ZINC000102859722 557399886 /nfs/dbraw/zinc/39/98/86/557399886.db2.gz BDJBKJZFMOMJFM-JBCNATCCSA-N 0 0 434.879 4.366 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000102887461 557405098 /nfs/dbraw/zinc/40/50/98/557405098.db2.gz WERSWSXYSIDSAT-ZHHPLPSFSA-N 0 0 443.503 4.277 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000102882336 557408549 /nfs/dbraw/zinc/40/85/49/557408549.db2.gz DALHPEHIOQKNMU-MOBKVPTQSA-N 0 0 433.460 4.227 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102926425 557410108 /nfs/dbraw/zinc/41/01/08/557410108.db2.gz CBEWQWXOZZPUPQ-MOBKVPTQSA-N 0 0 449.507 4.085 50 30 IIEARN O=C(N/C(=N/c1ccc(Br)cc1)NCc1ccncc1)c1ccc(F)c(F)c1 ZINC000045939828 557548611 /nfs/dbraw/zinc/54/86/11/557548611.db2.gz ZXZWDYBNUSWAOM-UHFFFAOYSA-N 0 0 445.267 4.330 50 30 IIEARN C[C@H](OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N ZINC000024983107 557805601 /nfs/dbraw/zinc/80/56/01/557805601.db2.gz USNCPGSLFQQVGA-HRAATJIYSA-N 0 0 444.516 4.498 50 30 IIEARN N#Cc1c2c(sc1NC(=O)c1cccc(S(=O)(=O)N3CCCCCC3)c1)CCCC2 ZINC000000854167 557830253 /nfs/dbraw/zinc/83/02/53/557830253.db2.gz CHDXVPKFCJPHTF-UHFFFAOYSA-N 0 0 443.594 4.316 50 30 IIEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1 ZINC000012421176 557837727 /nfs/dbraw/zinc/83/77/27/557837727.db2.gz LGFCJROJHBHKRK-UHFFFAOYSA-N 0 0 438.509 4.140 50 30 IIEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cc(F)c(F)cc1Cl ZINC000002644585 562929175 /nfs/dbraw/zinc/92/91/75/562929175.db2.gz AAPGUABPXVOKOB-UHFFFAOYSA-N 0 0 441.887 4.121 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1 ZINC000003485628 562936231 /nfs/dbraw/zinc/93/62/31/562936231.db2.gz KFKAQPLYDIYAAB-OAHLLOKOSA-N 0 0 428.558 4.038 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1C ZINC000006499086 562946932 /nfs/dbraw/zinc/94/69/32/562946932.db2.gz WDXNQYPNNSDNCA-OAQYLSRUSA-N 0 0 434.448 4.092 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000006499265 562946974 /nfs/dbraw/zinc/94/69/74/562946974.db2.gz MSWFSMGEZVGEBQ-JOCHJYFZSA-N 0 0 449.459 4.084 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000008857519 562965276 /nfs/dbraw/zinc/96/52/76/562965276.db2.gz RFOIDJZODOFUNK-JIMJEQGWSA-N 0 0 436.552 4.160 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1 ZINC000009271783 562968657 /nfs/dbraw/zinc/96/86/57/562968657.db2.gz PZLXBGKOVAKZCM-JOCHJYFZSA-N 0 0 438.524 4.040 50 30 biogenic IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009425136 562970510 /nfs/dbraw/zinc/97/05/10/562970510.db2.gz ZZPSDNDOCGFACR-NPMXOYFQSA-N 0 0 444.462 4.323 50 30 IIEARN O=C(N1CCN(C/C=C/c2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097965633 568615490 /nfs/dbraw/zinc/61/54/90/568615490.db2.gz UXRDBYFRZDYJHO-QPJJXVBHSA-N 0 0 448.329 4.312 50 30 IIEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc(Br)s2)c(C#N)c1C ZINC000001056241 568654561 /nfs/dbraw/zinc/65/45/61/568654561.db2.gz LYEFQENUORSOTA-UHFFFAOYSA-N 0 0 426.361 4.487 50 30 IIEARN Cc1ccccc1CN=Nc1nc(Nc2cccc3ccccc32)nc(N2CCOCC2)n1 ZINC000015133635 568663728 /nfs/dbraw/zinc/66/37/28/568663728.db2.gz RRSHZLNBPGWWJP-YZSQISJMSA-N 0 0 439.523 4.359 50 30 IIEARN C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2sc(C)c(C)c2c1=O ZINC000003470420 568749980 /nfs/dbraw/zinc/74/99/80/568749980.db2.gz NWCDJBIUWJUTHT-UHFFFAOYSA-N 0 0 445.522 4.328 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccco1 ZINC000003622925 568751674 /nfs/dbraw/zinc/75/16/74/568751674.db2.gz KJEWCBUTPOMEKU-UHFFFAOYSA-N 0 0 426.498 4.020 50 30 IIEARN C=CCc1cccc2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c(=O)oc21 ZINC000001228518 568754595 /nfs/dbraw/zinc/75/45/95/568754595.db2.gz GQCDLNJNJUQRQC-UHFFFAOYSA-N 0 0 427.250 4.324 50 30 IIEARN COC(=O)[C@@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1 ZINC000003772464 568754624 /nfs/dbraw/zinc/75/46/24/568754624.db2.gz QZUYIJVMYNAESD-VWLOTQADSA-N 0 0 442.496 4.101 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000101238343 568804013 /nfs/dbraw/zinc/80/40/13/568804013.db2.gz BLANEOXSVIHNAE-INIZCTEOSA-N 0 0 431.945 4.486 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(CC)cc2)C1 ZINC000012062209 568821266 /nfs/dbraw/zinc/82/12/66/568821266.db2.gz AGMHVHYNHWBDOI-NRFANRHFSA-N 0 0 442.563 4.320 50 30 IIEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(OC)cc2)n1-c1ccc(F)cc1 ZINC000014986664 568827606 /nfs/dbraw/zinc/82/76/06/568827606.db2.gz VHDAWOJYRKFCQS-UHFFFAOYSA-N 0 0 446.935 4.232 50 30 IIEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(C)c2)ccc1Cl ZINC000015583249 568828483 /nfs/dbraw/zinc/82/84/83/568828483.db2.gz CKRHMXZISNPMRO-UHFFFAOYSA-N 0 0 443.750 4.128 50 30 IIEARN C=CCN1C(=O)/C(=C/c2c(Oc3ccccc3)nc3c(C)cccn3c2=O)SC1=S ZINC000016728836 568830121 /nfs/dbraw/zinc/83/01/21/568830121.db2.gz DCELVEPGCRVXOO-LGMDPLHJSA-N 0 0 435.530 4.182 50 30 IIEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCC3 ZINC000000628390 568831889 /nfs/dbraw/zinc/83/18/89/568831889.db2.gz QFCGTHUABFHXGU-UHFFFAOYSA-N 0 0 425.579 4.480 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1 ZINC000001004082 568832690 /nfs/dbraw/zinc/83/26/90/568832690.db2.gz HCGDGMDDLNMDPY-UHFFFAOYSA-N 0 0 434.945 4.029 50 30 IIEARN C#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21 ZINC000001008098 568832894 /nfs/dbraw/zinc/83/28/94/568832894.db2.gz CHKCVWCXAHPBPL-BKUYFWCQSA-N 0 0 429.501 4.258 50 30 IIEARN C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1nccs1 ZINC000001107616 568833071 /nfs/dbraw/zinc/83/30/71/568833071.db2.gz AKTWZHPFDYSZPU-UHFFFAOYSA-N 0 0 429.571 4.354 50 30 IIEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)cc2)cc1 ZINC000002085991 568834358 /nfs/dbraw/zinc/83/43/58/568834358.db2.gz XGIFSCQBTHGSBU-QHCPKHFHSA-N 0 0 429.476 4.172 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 ZINC000002073793 568834469 /nfs/dbraw/zinc/83/44/69/568834469.db2.gz PIJWFONLEJHEGG-FQEVSTJZSA-N 0 0 438.509 4.346 50 30 IIEARN C=CCOc1ccccc1/C=C1\N=C(c2ccc(I)cc2)OC1=O ZINC000002081154 568834485 /nfs/dbraw/zinc/83/44/85/568834485.db2.gz RTKHAPJIQVLKDH-VBKFSLOCSA-N 0 0 431.229 4.201 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccnc1 ZINC000002264824 568834886 /nfs/dbraw/zinc/83/48/86/568834886.db2.gz HSXJWTSTUJDLFR-UHFFFAOYSA-N 0 0 429.933 4.227 50 30 IIEARN O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccc(Br)cc1 ZINC000002373424 568835190 /nfs/dbraw/zinc/83/51/90/568835190.db2.gz ZKSOUFUKXVDMQY-UHFFFAOYSA-N 0 0 429.295 4.452 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1Cl ZINC000002442655 568835976 /nfs/dbraw/zinc/83/59/76/568835976.db2.gz SNZJUMJTTALVQN-UHFFFAOYSA-N 0 0 442.928 4.302 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006137221 568845207 /nfs/dbraw/zinc/84/52/07/568845207.db2.gz RYAMFWJTTOZRHY-JOCHJYFZSA-N 0 0 433.464 4.210 50 30 IIEARN C=CCn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 ZINC000027020223 568863022 /nfs/dbraw/zinc/86/30/22/568863022.db2.gz VKZCGGLGZNRNPA-FCQUAONHSA-N 0 0 425.579 4.420 50 30 IIEARN COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)c1C#N ZINC000006428972 568897556 /nfs/dbraw/zinc/89/75/56/568897556.db2.gz PUAARYYZXNMDHO-UHFFFAOYSA-N 0 0 431.517 4.370 50 30 IIEARN N#Cc1ccccc1OC(=O)c1cc(Br)ccc1I ZINC000028883748 568904449 /nfs/dbraw/zinc/90/44/49/568904449.db2.gz PIVVEAQQQXPKBO-UHFFFAOYSA-N 0 0 428.023 4.145 50 30 IIEARN CCCCCCCC[S@](=O)[C@@H]1CS(=O)(=O)C[C@H]1[S@](=O)CCCCCCCC ZINC000245309783 568914268 /nfs/dbraw/zinc/91/42/68/568914268.db2.gz GJEMEMLEWOKQCH-JHESGUABSA-N 0 0 440.737 4.370 50 30 IIEARN COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)SC1=Nc1ccccc1 ZINC000252327528 568919669 /nfs/dbraw/zinc/91/96/69/568919669.db2.gz MTWKHTNDVUZGSW-OUUDUQSLSA-N 0 0 437.565 4.082 50 30 IIEARN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC1CC1)c(=O)c1ccccc14 ZINC000008792535 568927278 /nfs/dbraw/zinc/92/72/78/568927278.db2.gz TYSYVEUNWMYRRO-UHFFFAOYSA-N 0 0 437.499 4.368 50 30 biogenic IIEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccccc2Cl)CC1 ZINC000064473612 568930501 /nfs/dbraw/zinc/93/05/01/568930501.db2.gz XHAFMCSEMWXWLT-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3ccco3)c3cc(Cl)ccc32)c1 ZINC000036167386 568967703 /nfs/dbraw/zinc/96/77/03/568967703.db2.gz KXWODQVXMDPIBM-QHCPKHFHSA-N 0 0 449.919 4.393 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC ZINC000170619961 569147484 /nfs/dbraw/zinc/14/74/84/569147484.db2.gz OUOOMVUXUAAODH-YKSBVNFPSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCn1c(SC[C@H]2CCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(OC)cc1 ZINC000170640002 569180154 /nfs/dbraw/zinc/18/01/54/569180154.db2.gz RVVBSNMCTLGWBH-INIZCTEOSA-N 0 0 430.574 4.489 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccccc2Cl)cc(Br)c1O ZINC000001478758 569180548 /nfs/dbraw/zinc/18/05/48/569180548.db2.gz UNTCWCJDADVZLB-UFWORHAWSA-N 0 0 439.722 4.246 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccn1 ZINC000002522410 569180934 /nfs/dbraw/zinc/18/09/34/569180934.db2.gz HWTGQQKGDCFLAD-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC[C@H]1CCCO1 ZINC000252457105 569184450 /nfs/dbraw/zinc/18/44/50/569184450.db2.gz UVPSWKHCLJXDCS-VOIUYBSRSA-N 0 0 437.565 4.024 50 30 IIEARN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3cccc(OC)c3O)cc2)cc1 ZINC000252462465 569184711 /nfs/dbraw/zinc/18/47/11/569184711.db2.gz SNFYEJUOOFVVKO-UHFFFAOYSA-N 0 0 426.494 4.351 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)SC1=Nc1ccccc1C ZINC000252590321 569191731 /nfs/dbraw/zinc/19/17/31/569191731.db2.gz ARKAISSJGLLGSH-HXUWFJFHSA-N 0 0 439.537 4.159 50 30 IIEARN O=S(=O)(NN=Cc1ccc(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000252588913 569191738 /nfs/dbraw/zinc/19/17/38/569191738.db2.gz AFTICNKFKASUGH-UHFFFAOYSA-N 0 0 445.338 4.341 50 30 IIEARN COc1ccc2c(c1)N(C)/C(=C1\SC(=Nc3ccc4c(c3)ncn4C)N(C)C1=O)S2 ZINC000252596060 569193147 /nfs/dbraw/zinc/19/31/47/569193147.db2.gz CGIOWHKBEFVXTI-NYAPYVNCSA-N 0 0 437.550 4.186 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)SC1=Nc1ccc(OC)cc1 ZINC000252597018 569193314 /nfs/dbraw/zinc/19/33/14/569193314.db2.gz CNSMNVKZSMPCEJ-HXUWFJFHSA-N 0 0 437.521 4.044 50 30 IIEARN COc1ccc(OC)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000252599125 569193524 /nfs/dbraw/zinc/19/35/24/569193524.db2.gz DGGBXIATABEYST-UHFFFAOYSA-N 0 0 433.516 4.069 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)SC1=Nc1ccc(Cl)cc1 ZINC000252604124 569194146 /nfs/dbraw/zinc/19/41/46/569194146.db2.gz FWUPYCLTCPCNMK-GOSISDBHSA-N 0 0 445.928 4.246 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1c(C)cccc1C ZINC000252608304 569195278 /nfs/dbraw/zinc/19/52/78/569195278.db2.gz HIJXKOZXZYKTRI-GOSISDBHSA-N 0 0 438.509 4.358 50 30 IIEARN CCN1C(=O)/C(=C/c2cccc(OC)c2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252612240 569197322 /nfs/dbraw/zinc/19/73/22/569197322.db2.gz IQSBAUAYRHQZDQ-ZMDRFMMPSA-N 0 0 426.494 4.114 50 30 IIEARN CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000252613748 569197382 /nfs/dbraw/zinc/19/73/82/569197382.db2.gz JDRSWEUASQNGAM-UHFFFAOYSA-N 0 0 428.485 4.116 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2C)cc1 ZINC000002212430 569201734 /nfs/dbraw/zinc/20/17/34/569201734.db2.gz ICARRPUHORFNIH-SMIQVMJNSA-N 0 0 439.537 4.070 50 30 IIEARN CCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 ZINC000252623911 569202533 /nfs/dbraw/zinc/20/25/33/569202533.db2.gz PCBNAYSOYGIRKJ-UHFFFAOYSA-N 0 0 442.512 4.424 50 30 IIEARN CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002227406 569207966 /nfs/dbraw/zinc/20/79/66/569207966.db2.gz OFXCHFLOFLNJMA-LJQANCHMSA-N 0 0 449.942 4.169 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc(Cl)cc1 ZINC000252643438 569209484 /nfs/dbraw/zinc/20/94/84/569209484.db2.gz ZULLUYWSUIPZKE-MRXNPFEDSA-N 0 0 432.889 4.228 50 30 IIEARN CCCCCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002253354 569216592 /nfs/dbraw/zinc/21/65/92/569216592.db2.gz OKPWZEHSIUIDLK-WKULSOCRSA-N 0 0 439.523 4.450 50 30 IIEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000009328303 569295520 /nfs/dbraw/zinc/29/55/20/569295520.db2.gz VOZYBYXBMZEZED-NRFANRHFSA-N 0 0 447.564 4.272 50 30 IIEARN O=C(COc1ccc(Cl)cc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002400248 569299541 /nfs/dbraw/zinc/29/95/41/569299541.db2.gz IDVHDWCMDUDJFE-HNNXBMFYSA-N 0 0 432.267 4.184 50 30 IIEARN Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000002407271 569300227 /nfs/dbraw/zinc/30/02/27/569300227.db2.gz WFMBSKQFCPTUEK-SRZZPIQSSA-N 0 0 439.547 4.005 50 30 IIEARN Cc1cc(C)n2nc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1 ZINC000013128773 569311234 /nfs/dbraw/zinc/31/12/34/569311234.db2.gz OTEITPBANDDWRJ-CYBMUJFWSA-N 0 0 426.571 4.063 50 30 IIEARN COc1ccccc1-c1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000328591581 569317075 /nfs/dbraw/zinc/31/70/75/569317075.db2.gz VKPJKESJJQTAAL-UHFFFAOYSA-N 0 0 436.903 4.082 50 30 IIEARN N#Cc1cc(S(=O)(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)ccc1Cl ZINC000328594213 569317646 /nfs/dbraw/zinc/31/76/46/569317646.db2.gz ZJUFOCARDDDNGD-AWEZNQCLSA-N 0 0 433.942 4.196 50 30 IIEARN COCOc1ccc(NC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1 ZINC000328599038 569318138 /nfs/dbraw/zinc/31/81/38/569318138.db2.gz PXROUCOFMQWLCJ-SFHVURJKSA-N 0 0 435.864 4.199 50 30 IIEARN COCOc1ccc(NC(=O)[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)cc1 ZINC000328599036 569318160 /nfs/dbraw/zinc/31/81/60/569318160.db2.gz PXROUCOFMQWLCJ-GOSISDBHSA-N 0 0 435.864 4.199 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCN2CCOCC2)c1Cc1ccccc1 ZINC000019809087 569329758 /nfs/dbraw/zinc/32/97/58/569329758.db2.gz WGQDCFRTKDZCGD-UHFFFAOYSA-N 0 0 425.536 4.003 50 30 IIEARN CCOC(=O)N1CCN(c2nc(SC)nc(-c3ccc(C(C)(C)C)cc3)c2C#N)CC1 ZINC000019820403 569330014 /nfs/dbraw/zinc/33/00/14/569330014.db2.gz PYNKOQOQXFJBRZ-UHFFFAOYSA-N 0 0 439.585 4.313 50 30 IIEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4OC)sc3C)cc21 ZINC000019820237 569330017 /nfs/dbraw/zinc/33/00/17/569330017.db2.gz UKMQRJLIWDIZNK-UHFFFAOYSA-N 0 0 435.505 4.291 50 30 IIEARN COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1 ZINC000019889300 569331657 /nfs/dbraw/zinc/33/16/57/569331657.db2.gz PGHVEBIGUBDQOE-UHFFFAOYSA-N 0 0 449.923 4.467 50 30 IIEARN C=C(C[C@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@H]1CC=C(C)CC1 ZINC000002503871 569406001 /nfs/dbraw/zinc/40/60/01/569406001.db2.gz CYPGCXPAVMIZPQ-LPHOPBHVSA-N 0 0 431.476 4.132 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000002501877 569406088 /nfs/dbraw/zinc/40/60/88/569406088.db2.gz KXYZPHIMEKLQOU-OAQYLSRUSA-N 0 0 432.501 4.486 50 30 IIEARN COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002628544 569412005 /nfs/dbraw/zinc/41/20/05/569412005.db2.gz CYRGZGWJSDTGQX-ZDUSSCGKSA-N 0 0 439.566 4.065 50 30 IIEARN Cc1c(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000003254953 569443020 /nfs/dbraw/zinc/44/30/20/569443020.db2.gz KUFPAMVRXVJYCC-UHFFFAOYSA-N 0 0 438.487 4.041 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 ZINC000003312008 569445541 /nfs/dbraw/zinc/44/55/41/569445541.db2.gz DKHZATZVWMCYED-OAQYLSRUSA-N 0 0 448.548 4.073 50 30 IIEARN CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OCC ZINC000003317981 569445821 /nfs/dbraw/zinc/44/58/21/569445821.db2.gz MFQQVPLCVFHWBT-UHFFFAOYSA-N 0 0 428.510 4.091 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(OC)cc2)c1 ZINC000003332138 569446480 /nfs/dbraw/zinc/44/64/80/569446480.db2.gz SANDGWTWDBMGNV-UHFFFAOYSA-N 0 0 436.533 4.007 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccncc1 ZINC000003385894 569448949 /nfs/dbraw/zinc/44/89/49/569448949.db2.gz KRZBAEKHIANAEU-LJQANCHMSA-N 0 0 437.569 4.098 50 30 IIEARN C=CCN(C(=O)CCCN1C(=O)c2ccccc2C1=O)c1nc(-c2ccccc2)cs1 ZINC000003558701 569454047 /nfs/dbraw/zinc/45/40/47/569454047.db2.gz MJEZOMMTEHEONY-UHFFFAOYSA-N 0 0 431.517 4.406 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(=O)oc2c1 ZINC000008764329 569474637 /nfs/dbraw/zinc/47/46/37/569474637.db2.gz SZYGBBVSVQNQHJ-UHFFFAOYSA-N 0 0 431.444 4.344 50 30 biogenic IIEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)c1 ZINC000008818465 569477033 /nfs/dbraw/zinc/47/70/33/569477033.db2.gz BYAQPECYJTZRCD-JFLMPSFJSA-N 0 0 426.524 4.420 50 30 IIEARN CCOc1cc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846470 569479052 /nfs/dbraw/zinc/47/90/52/569479052.db2.gz IHQCEIPHLWJJAR-LJQANCHMSA-N 0 0 446.297 4.351 50 30 IIEARN Cc1ccccc1OCc1nnc(SCC(=O)NC2(C#N)CCCC2)n1-c1ccccc1 ZINC000008861096 569479940 /nfs/dbraw/zinc/47/99/40/569479940.db2.gz SCSXCMMOQUVNHI-UHFFFAOYSA-N 0 0 447.564 4.199 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c1OC ZINC000008993190 569495403 /nfs/dbraw/zinc/49/54/03/569495403.db2.gz VHBGIYSTPSWIPJ-UUYOSTAYSA-N 0 0 430.460 4.067 50 30 IIEARN C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008996565 569495809 /nfs/dbraw/zinc/49/58/09/569495809.db2.gz NSRRNBHJZVVFGR-GHNGSUTGSA-N 0 0 437.298 4.116 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008996777 569495910 /nfs/dbraw/zinc/49/59/10/569495910.db2.gz BQHBJRDKSPWAOI-NRFANRHFSA-N 0 0 434.448 4.173 50 30 IIEARN Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040266277 569497219 /nfs/dbraw/zinc/49/72/19/569497219.db2.gz JLNJAKPGZRQNKM-UHFFFAOYSA-N 0 0 438.465 4.145 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c1 ZINC000009047813 569498481 /nfs/dbraw/zinc/49/84/81/569498481.db2.gz RAQIAMXOGHGJFP-XKZIYDEJSA-N 0 0 438.457 4.088 50 30 IIEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000009085405 569500553 /nfs/dbraw/zinc/50/05/53/569500553.db2.gz IEJMAHDBUPJWQP-UHFFFAOYSA-N 0 0 445.884 4.303 50 30 IIEARN CCCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(COC)c2C#N)ccc1Cl ZINC000009096413 569501454 /nfs/dbraw/zinc/50/14/54/569501454.db2.gz ZKKLJIUIYSRYGS-UHFFFAOYSA-N 0 0 447.944 4.359 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009178140 569509784 /nfs/dbraw/zinc/50/97/84/569509784.db2.gz JTOBLCWEJUVQPH-JOCHJYFZSA-N 0 0 433.460 4.465 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(CO/N=C/c4ccccc4)nc3c2[C@H]1c1ccccc1 ZINC000009252614 569516023 /nfs/dbraw/zinc/51/60/23/569516023.db2.gz LYRBLRGBLWTEBF-IQFHQVDXSA-N 0 0 439.475 4.062 50 30 IIEARN COc1ccc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)cc1Br ZINC000009254278 569516294 /nfs/dbraw/zinc/51/62/94/569516294.db2.gz JCTHKGRSPGMBMB-UHFFFAOYSA-N 0 0 444.310 4.470 50 30 IIEARN C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009257052 569516849 /nfs/dbraw/zinc/51/68/49/569516849.db2.gz GMCZQQCJNWSGKQ-CYBMUJFWSA-N 0 0 430.603 4.500 50 30 IIEARN COc1ccc([C@H]2C[C@@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 ZINC000009282865 569518730 /nfs/dbraw/zinc/51/87/30/569518730.db2.gz MQFYKRKOMCUPSW-MOPGFXCFSA-N 0 0 425.575 4.376 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009289945 569519652 /nfs/dbraw/zinc/51/96/52/569519652.db2.gz FMSCDAUBUUOJRF-ZDUSSCGKSA-N 0 0 445.570 4.033 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000009313109 569521936 /nfs/dbraw/zinc/52/19/36/569521936.db2.gz VEIUVTUDKWHEIA-SPLOXXLWSA-N 0 0 441.911 4.278 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009334400 569523202 /nfs/dbraw/zinc/52/32/02/569523202.db2.gz CAVOWSBXGIFVHS-QHCPKHFHSA-N 0 0 444.487 4.267 50 30 IIEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(-c4ccc(F)cc4)c3ncn2n1 ZINC000009341833 569523947 /nfs/dbraw/zinc/52/39/47/569523947.db2.gz ZWWUEFPKEOHZFG-KKMKTNMSSA-N 0 0 444.470 4.383 50 30 IIEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC)cc1 ZINC000009428357 569533561 /nfs/dbraw/zinc/53/35/61/569533561.db2.gz HPPDOCBYNSVMGO-KHUIZHDGSA-N 0 0 441.553 4.464 50 30 IIEARN COc1ccccc1-n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O ZINC000009465459 569537987 /nfs/dbraw/zinc/53/79/87/569537987.db2.gz XQPGMNCVSZJLLM-UHFFFAOYSA-N 0 0 448.529 4.058 50 30 IIEARN Cc1cccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4F)CC3)C2=O)c1 ZINC000009554211 569546770 /nfs/dbraw/zinc/54/67/70/569546770.db2.gz JYTGYRQJZXEREC-FVDSYPCUSA-N 0 0 428.511 4.381 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)C1 ZINC000009594780 569550656 /nfs/dbraw/zinc/55/06/56/569550656.db2.gz VDSJJBVEFWGDNG-HUUCEWRRSA-N 0 0 431.945 4.131 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C)n3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009601428 569551579 /nfs/dbraw/zinc/55/15/79/569551579.db2.gz ZYJBYUXPULAZEI-HSZRJFAPSA-N 0 0 443.503 4.248 50 30 IIEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2ccccc2c1=O ZINC000009632111 569553913 /nfs/dbraw/zinc/55/39/13/569553913.db2.gz TYXAACIWBHBGRG-UHFFFAOYSA-N 0 0 426.929 4.308 50 30 IIEARN Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000009632316 569553999 /nfs/dbraw/zinc/55/39/99/569553999.db2.gz CPPQHAHROKALSP-UHFFFAOYSA-N 0 0 426.501 4.297 50 30 IIEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 ZINC000009850549 569571387 /nfs/dbraw/zinc/57/13/87/569571387.db2.gz GIRPCKRVQFDFLG-XAIYEJPOSA-N 0 0 436.306 4.178 50 30 IIEARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(C#N)cc1 ZINC000009942244 569573992 /nfs/dbraw/zinc/57/39/92/569573992.db2.gz GVFUWKHNSCAISK-HXUWFJFHSA-N 0 0 431.521 4.294 50 30 IIEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1N=C(C(=O)c1ccccc1)c1ccccc1 ZINC000009971179 569576255 /nfs/dbraw/zinc/57/62/55/569576255.db2.gz YHYFISBKXAZGTR-XAYXJRQQSA-N 0 0 438.512 4.096 50 30 IIEARN COc1ccc(-c2csc(N3N=C(C)C(=NN=c4[nH]c5ccccc5s4)C3=O)n2)cc1 ZINC000095249776 569584423 /nfs/dbraw/zinc/58/44/23/569584423.db2.gz MLOIPKNMFRVSBU-MOHJPFBDSA-N 0 0 448.533 4.619 50 30 IIEARN C=C(C)CN(CC)C(=O)CSc1nnc(-c2cccc(OC)c2)n1Cc1ccco1 ZINC000012803581 518592850 /nfs/dbraw/zinc/59/28/50/518592850.db2.gz NGIQAPIMAOPSEJ-UHFFFAOYSA-N 0 0 426.542 4.112 50 30 IIEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCc4ccco4)c3)c(=O)c2c1 ZINC000020734099 518617669 /nfs/dbraw/zinc/61/76/69/518617669.db2.gz LNCUNQSFOBRQHZ-UHFFFAOYSA-N 0 0 443.503 4.215 50 30 IIEARN C=CCN(C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1nc2c(s1)CCCC2 ZINC000013009641 518729694 /nfs/dbraw/zinc/72/96/94/518729694.db2.gz ZNSDOSITCATEMI-UHFFFAOYSA-N 0 0 427.545 4.232 50 30 IIEARN C=CCN(C(=O)CCn1cc(Br)ccc1=O)c1nc(-c2ccccc2)cs1 ZINC000072300990 518732440 /nfs/dbraw/zinc/73/24/40/518732440.db2.gz XPWIBXIJMAFHAI-UHFFFAOYSA-N 0 0 444.354 4.344 50 30 IIEARN C=CCN(C(=O)CSc1nc2nc(C)cc(C)n2n1)c1nc(-c2ccccc2)cs1 ZINC000009462708 518733357 /nfs/dbraw/zinc/73/33/57/518733357.db2.gz ZVOCKJYVDWZJMQ-UHFFFAOYSA-N 0 0 436.566 4.176 50 30 IIEARN C=CCN(C(=O)[C@@H]1CCS(=O)(=O)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012896423 518734848 /nfs/dbraw/zinc/73/48/48/518734848.db2.gz JKIYFQXFDLIQDQ-GFCCVEGCSA-N 0 0 431.366 4.071 50 30 IIEARN C=CCN(C(=O)c1ccc(F)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OCC)n(CC)c1C ZINC000036004995 518739239 /nfs/dbraw/zinc/73/92/39/518739239.db2.gz YLWBTYHIBMPXLL-KRWDZBQOSA-N 0 0 428.504 4.340 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)CCC ZINC000036309006 518751130 /nfs/dbraw/zinc/75/11/30/518751130.db2.gz AXEUTXHNOISXEP-OFNKIYASSA-N 0 0 442.625 4.210 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)NC(C)C ZINC000036124084 518755268 /nfs/dbraw/zinc/75/52/68/518755268.db2.gz HUQSLDOVSUQTQR-HXUWFJFHSA-N 0 0 441.597 4.167 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C)C(=O)NC(C)(C)C ZINC000036031404 518793597 /nfs/dbraw/zinc/79/35/97/518793597.db2.gz VUIPIZUTTOFNPF-UHFFFAOYSA-N 0 0 446.617 4.009 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2OC)c1 ZINC000013110202 518818779 /nfs/dbraw/zinc/81/87/79/518818779.db2.gz YIGNUSUWLMNUCP-UHFFFAOYSA-N 0 0 436.533 4.007 50 30 IIEARN C=CCN1C(=O)N[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN(C)Cc1ccccc1 ZINC000035991801 518839214 /nfs/dbraw/zinc/83/92/14/518839214.db2.gz VYMLFTAWXQTYFQ-DEOSSOPVSA-N 0 0 433.552 4.197 50 30 IIEARN C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O ZINC000001125424 518843471 /nfs/dbraw/zinc/84/34/71/518843471.db2.gz LVKCWDJLLSYDNH-XDHOZWIPSA-N 0 0 426.450 4.405 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2OCC(C)(C)C1=O ZINC000009167129 518875756 /nfs/dbraw/zinc/87/57/56/518875756.db2.gz JWBFAKBUGOMRBR-UHFFFAOYSA-N 0 0 444.553 4.050 50 30 IIEARN C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2 ZINC000037281610 518896606 /nfs/dbraw/zinc/89/66/06/518896606.db2.gz CYPNLKZKHGGOJB-AREMUKBSSA-N 0 0 432.564 4.340 50 30 IIEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1 ZINC000048374544 518957317 /nfs/dbraw/zinc/95/73/17/518957317.db2.gz FXHGJHSYUVIPFV-UHFFFAOYSA-N 0 0 442.566 4.045 50 30 IIEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O ZINC000027020828 518965006 /nfs/dbraw/zinc/96/50/06/518965006.db2.gz KQVACBOHSWFYCH-AQTBWJFISA-N 0 0 448.573 4.002 50 30 IIEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)NCCc2ccc(F)cc2)cc1OC ZINC000024838097 519034979 /nfs/dbraw/zinc/03/49/79/519034979.db2.gz NBKBTPOQZTUVLN-QFIPXVFZSA-N 0 0 442.531 4.332 50 30 IIEARN CC(C)(C)c1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1 ZINC000035672631 519048885 /nfs/dbraw/zinc/04/88/85/519048885.db2.gz ZTDANRXSBYZZNV-JOCHJYFZSA-N 0 0 431.540 4.391 50 30 IIEARN C=CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 ZINC000019707171 519083000 /nfs/dbraw/zinc/08/30/00/519083000.db2.gz VJMSTTVVGMPNNY-UHFFFAOYSA-N 0 0 428.583 4.206 50 30 IIEARN C=CCc1ccc(OC[C@@H](O)COc2cccc(C(=O)NCc3ccccc3)c2)c(OC)c1 ZINC000030597141 519139337 /nfs/dbraw/zinc/13/93/37/519139337.db2.gz BKEJXKZCCVUONO-QHCPKHFHSA-N 0 0 447.531 4.172 50 30 IIEARN C=CCn1c(CC)nc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000006150734 519175908 /nfs/dbraw/zinc/17/59/08/519175908.db2.gz SRDYPZQKYKXMBA-UHFFFAOYSA-N 0 0 425.492 4.431 50 30 IIEARN C=CCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O ZINC000012766785 519208917 /nfs/dbraw/zinc/20/89/17/519208917.db2.gz WZGCFLGEUZZFTP-ASXFNGKXSA-N 0 0 437.609 4.396 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1Cl ZINC000002453083 519217047 /nfs/dbraw/zinc/21/70/47/519217047.db2.gz QFVPHZPOLXMJGB-UHFFFAOYSA-N 0 0 441.944 4.474 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nc2ccccc2c1=O ZINC000002616631 519230330 /nfs/dbraw/zinc/23/03/30/519230330.db2.gz KSUNHXCFVPRXBV-INIZCTEOSA-N 0 0 425.554 4.183 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@H]2CC)nnc1[C@H]1COc2ccccc2O1 ZINC000252457109 519255189 /nfs/dbraw/zinc/25/51/89/519255189.db2.gz ALPOTGHBXPHVQS-MBOZVWFJSA-N 0 0 442.585 4.248 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4c(C)cccc4C)nc3c2[C@@H]1c1ccco1 ZINC000008994091 519368935 /nfs/dbraw/zinc/36/89/35/519368935.db2.gz JNJCPWJOKJLSRI-HXUWFJFHSA-N 0 0 430.464 4.300 50 30 IIEARN CC(=O)N(Cc1ccc(F)cc1)C1=C(NCCc2ccccc2)C(=O)c2ccccc2C1=O ZINC000020445328 519468703 /nfs/dbraw/zinc/46/87/03/519468703.db2.gz SNPULDFVHOUJEE-UHFFFAOYSA-N 0 0 442.490 4.297 50 30 IIEARN CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NCc2ccccc2)C(=O)C1 ZINC000100154959 520253829 /nfs/dbraw/zinc/25/38/29/520253829.db2.gz MSEHAMCQOVOPCJ-UHFFFAOYSA-N 0 0 444.531 4.065 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@H]2c1cccnc1 ZINC000009429900 520269827 /nfs/dbraw/zinc/26/98/27/520269827.db2.gz MXWPDGCDFLHYAJ-KRWDZBQOSA-N 0 0 429.505 4.415 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1ccco1 ZINC000013572997 520269936 /nfs/dbraw/zinc/26/99/36/520269936.db2.gz IJYTWBVKDVXQLZ-IBGZPJMESA-N 0 0 428.448 4.257 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1cccnc1 ZINC000008994787 520270655 /nfs/dbraw/zinc/27/06/55/520270655.db2.gz NVVBPUMWABIXIW-OAQYLSRUSA-N 0 0 437.503 4.278 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000087706101 520421654 /nfs/dbraw/zinc/42/16/54/520421654.db2.gz PFQRLBDBBOSSGI-JOCHJYFZSA-N 0 0 449.507 4.242 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102521336 520429750 /nfs/dbraw/zinc/42/97/50/520429750.db2.gz VISVALOAAQFJOF-AYWGPLOBSA-N 0 0 428.488 4.492 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036301445 520535300 /nfs/dbraw/zinc/53/53/00/520535300.db2.gz NILFDQPTLWSIFC-YBFXNURJSA-N 0 0 441.505 4.261 50 30 IIEARN CCOc1cc(/C=C/C(=O)c2cc(C)ccc2OC(F)F)ccc1OCC(=O)N(C)C ZINC000012977471 520617960 /nfs/dbraw/zinc/61/79/60/520617960.db2.gz ZLOSQBURGNYZGG-VQHVLOKHSA-N 0 0 433.451 4.358 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000102543359 520773126 /nfs/dbraw/zinc/77/31/26/520773126.db2.gz FWDHCXCPBMDSBE-HOGKFDNTSA-N 0 0 433.460 4.314 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccn2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000009510885 520812731 /nfs/dbraw/zinc/81/27/31/520812731.db2.gz WANTZTOHZFXRTD-FYSMJZIKSA-N 0 0 426.476 4.070 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 ZINC000012418720 520847707 /nfs/dbraw/zinc/84/77/07/520847707.db2.gz RKEFZYDBSGZTJX-JLHYYAGUSA-N 0 0 442.519 4.386 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 ZINC000021799813 520848229 /nfs/dbraw/zinc/84/82/29/520848229.db2.gz SNNFDGHNYQRAEX-LFYBBSHMSA-N 0 0 446.482 4.217 50 30 IIEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cccc(OCC)c3O)S2)cc1 ZINC000036257662 521123768 /nfs/dbraw/zinc/12/37/68/521123768.db2.gz OQYRFGSOMONULY-QGOAFFKASA-N 0 0 441.505 4.343 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 ZINC000057999352 521510669 /nfs/dbraw/zinc/51/06/69/521510669.db2.gz OQFXPWWGOKBFJV-ZSMQMEODSA-N 0 0 439.537 4.070 50 30 IIEARN CCN1C(C(=O)c2ccccc2)=C(Nc2ccccc2OC)c2ccccc2S1(=O)=O ZINC000001184107 521541823 /nfs/dbraw/zinc/54/18/23/521541823.db2.gz GPHBOULFHXGEDG-UHFFFAOYSA-N 0 0 434.517 4.383 50 30 IIEARN CCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nnc(-c2ccco2)o1 ZINC000024716440 521554494 /nfs/dbraw/zinc/55/44/94/521554494.db2.gz OZMAHWWKMGFGGJ-CQSZACIVSA-N 0 0 439.541 4.238 50 30 IIEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000078549872 521705518 /nfs/dbraw/zinc/70/55/18/521705518.db2.gz NEQZWUFQBIEFCX-FQEVSTJZSA-N 0 0 429.900 4.354 50 30 IIEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(NC(=O)CC(C)C)cc1)N(C)CC3)OCO2 ZINC000049543437 521885669 /nfs/dbraw/zinc/88/56/69/521885669.db2.gz NHXBJOXHAXYHKB-UHFFFAOYSA-N 0 0 436.508 4.120 50 30 biogenic IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3cncc(Br)c3)c2)c1 ZINC000022828704 522191894 /nfs/dbraw/zinc/19/18/94/522191894.db2.gz XFJJQLIAWZVTED-UHFFFAOYSA-N 0 0 435.277 4.283 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+]2CCCC[C@H]2C)C1=O ZINC000020611042 522818160 /nfs/dbraw/zinc/81/81/60/522818160.db2.gz RMZDVXXBJPMCSY-HQXWYHRWSA-N 0 0 439.508 4.409 50 30 biogenic IIEARN COc1cc(OC)c([C@@H]2Nc3nonc3N=C3C[C@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267834 522831726 /nfs/dbraw/zinc/83/17/26/522831726.db2.gz PJSDZZONSVLHGW-FPTDNZKUSA-N 0 0 448.479 4.075 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019732794 522882359 /nfs/dbraw/zinc/88/23/59/522882359.db2.gz KAVZZXMSWAASDZ-CLOONOSVSA-N 0 0 446.547 4.296 50 30 IIEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C)cc3)C2)cc(OC)c1OC ZINC000009446408 522959479 /nfs/dbraw/zinc/95/94/79/522959479.db2.gz UEIOCTLBSFTYFJ-MWTRTKDXSA-N 0 0 446.507 4.028 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000036386081 523050929 /nfs/dbraw/zinc/05/09/29/523050929.db2.gz OYKNUSLWVJEMJM-SANMLTNESA-N 0 0 447.579 4.336 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012875485 523051521 /nfs/dbraw/zinc/05/15/21/523051521.db2.gz WBUPBBKMWAAILA-XMMPIXPASA-N 0 0 433.533 4.223 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC(F)(F)F)cc4)CC3=O)n2)cc1 ZINC000013552717 523162538 /nfs/dbraw/zinc/16/25/38/523162538.db2.gz BIIMKTSLCWQVMJ-UHFFFAOYSA-N 0 0 447.438 4.434 50 30 IIEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1OC ZINC000062001287 523411657 /nfs/dbraw/zinc/41/16/57/523411657.db2.gz CFAWGUBKWHHEPK-AUEPDCJTSA-N 0 0 444.487 4.376 50 30 biogenic IIEARN COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1cccc(Cl)c1 ZINC000032573562 523458496 /nfs/dbraw/zinc/45/84/96/523458496.db2.gz QDTBXTAXNKRLMO-UCQKPKSFSA-N 0 0 430.913 4.240 50 30 IIEARN COc1ccc(C(=O)Cc2nc3cc(C#N)c(C#N)cc3n(Cc3ccccc3)c2=O)cc1 ZINC000066089268 523544024 /nfs/dbraw/zinc/54/40/24/523544024.db2.gz JGNHZDAXISTVQI-YDZHTSKRSA-N 0 0 434.455 4.164 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1C ZINC000004767601 523662423 /nfs/dbraw/zinc/66/24/23/523662423.db2.gz KZQOYWLHGVKXBW-GJULWVSJSA-N 0 0 437.536 4.094 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(F)cc1 ZINC000009272407 523793795 /nfs/dbraw/zinc/79/37/95/523793795.db2.gz BJCVXLDRTWRYFE-JOCHJYFZSA-N 0 0 441.499 4.394 50 30 IIEARN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000021356291 524055899 /nfs/dbraw/zinc/05/58/99/524055899.db2.gz DJIXNJKHVKKZFM-HSZRJFAPSA-N 0 0 437.565 4.417 50 30 IIEARN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000012140062 524118578 /nfs/dbraw/zinc/11/85/78/524118578.db2.gz HWIHLJCNMGVMPP-OAHLLOKOSA-N 0 0 443.594 4.314 50 30 IIEARN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)o1 ZINC000012418777 524319254 /nfs/dbraw/zinc/31/92/54/524319254.db2.gz VDRSJLPARPXISP-DHZHZOJOSA-N 0 0 448.910 4.341 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(CCC#N)c3ccccc3F)c2)C1 ZINC000006298978 525214534 /nfs/dbraw/zinc/21/45/34/525214534.db2.gz JFOHNCMSLAAMTG-QZTJIDSGSA-N 0 0 443.544 4.053 50 30 IIEARN Cc1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000013096093 525408621 /nfs/dbraw/zinc/40/86/21/525408621.db2.gz MFIUGEMBZKABNV-UHFFFAOYSA-N 0 0 443.569 4.044 50 30 IIEARN CSCCc1[nH]c(NC(=O)CSc2nc(C)c(Cc3ccccc3)[nH]2)c(C#N)c1C ZINC000012372028 525600105 /nfs/dbraw/zinc/60/01/05/525600105.db2.gz ACCVRNQRKBEVDP-UHFFFAOYSA-N 0 0 439.610 4.453 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000008845847 525984196 /nfs/dbraw/zinc/98/41/96/525984196.db2.gz LTEONIDLDAZDQN-QRQCRPRQSA-N 0 0 430.460 4.085 50 30 IIEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000021046243 526372003 /nfs/dbraw/zinc/37/20/03/526372003.db2.gz DMJBPKWQDQRYTP-UHFFFAOYSA-N 0 0 432.499 4.314 50 30 IIEARN N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000018198328 526429472 /nfs/dbraw/zinc/42/94/72/526429472.db2.gz VUQJHJWVTPGUFS-DHIUTWEWSA-N 0 0 438.443 4.023 50 30 IIEARN N#CCCn1cc(/C=C\C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc21 ZINC000050568278 526467014 /nfs/dbraw/zinc/46/70/14/526467014.db2.gz DPLYACAXBZUJBZ-KHPPLWFESA-N 0 0 439.519 4.075 50 30 IIEARN N#CC[C@H](CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000020404950 526480850 /nfs/dbraw/zinc/48/08/50/526480850.db2.gz BHFBZJPNDBQWRW-CYBMUJFWSA-N 0 0 428.754 4.213 50 30 IIEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ccccc3n2)CC1 ZINC000089873119 526496555 /nfs/dbraw/zinc/49/65/55/526496555.db2.gz PUYLQPREPFZMHM-NRFANRHFSA-N 0 0 435.325 4.020 50 30 IIEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(OCc2ccc(F)cc2)cc1 ZINC000012374460 526527689 /nfs/dbraw/zinc/52/76/89/526527689.db2.gz WWZKQYGGDZTDHK-UHFFFAOYSA-N 0 0 443.463 4.143 50 30 IIEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2)c(C#N)c1C ZINC000012488458 526883015 /nfs/dbraw/zinc/88/30/15/526883015.db2.gz SUMPJDLTWWZHAO-OKILXGFUSA-N 0 0 431.583 4.156 50 30 IIEARN O=C(N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2)C1CCCCC1 ZINC000012376402 527087717 /nfs/dbraw/zinc/08/77/17/527087717.db2.gz BOVRJNSEXASIDI-QFIPXVFZSA-N 0 0 434.458 4.034 50 30 IIEARN O=C(Cc1ccccc1)NC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)CC1 ZINC000048290605 527289572 /nfs/dbraw/zinc/28/95/72/527289572.db2.gz HPYTYNGFJQIPQA-UHFFFAOYSA-N 0 0 426.460 4.148 50 30 IIEARN O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000012428954 527360118 /nfs/dbraw/zinc/36/01/18/527360118.db2.gz CZSZBTFUMGSTTO-KGENOOAVSA-N 0 0 436.921 4.259 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1sccc1-c1ccccc1 ZINC000012549687 527370887 /nfs/dbraw/zinc/37/08/87/527370887.db2.gz ASFFTHDHIHPGHZ-UHFFFAOYSA-N 0 0 425.535 4.138 50 30 IIEARN O=C(C=Cc1ccc2ccccc2n1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013059531 527622486 /nfs/dbraw/zinc/62/24/86/527622486.db2.gz JCQWBQPVDKJNGV-CCEZHUSRSA-N 0 0 448.548 4.138 50 30 IIEARN FC(F)(F)c1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008694769 527686715 /nfs/dbraw/zinc/68/67/15/527686715.db2.gz AJJDYHFPVKYZCH-MFKUBSTISA-N 0 0 433.482 4.317 50 30 IIEARN COc1cccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000710567 555547168 /nfs/dbraw/zinc/54/71/68/555547168.db2.gz GUVNGNREKQBPDZ-DEOSSOPVSA-N 0 0 447.531 4.458 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000000909483 555582270 /nfs/dbraw/zinc/58/22/70/555582270.db2.gz MTDLULBPFFSKIT-NYHFZMIOSA-N 0 0 439.533 4.387 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000001010079 555601640 /nfs/dbraw/zinc/60/16/40/555601640.db2.gz AKHIVPTZZACQEC-FQEVSTJZSA-N 0 0 438.325 4.451 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1 ZINC000010537362 555694037 /nfs/dbraw/zinc/69/40/37/555694037.db2.gz HKUZXEQAQFQQCM-UHFFFAOYSA-N 0 0 435.509 4.135 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034693831 555808601 /nfs/dbraw/zinc/80/86/01/555808601.db2.gz KQPXXUQHKYUSJQ-UHFFFAOYSA-N 0 0 434.927 4.360 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002758324 555811763 /nfs/dbraw/zinc/81/17/63/555811763.db2.gz QOVRARIBOSURTJ-NTKDMRAZSA-N 0 0 435.495 4.377 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002843807 555836725 /nfs/dbraw/zinc/83/67/25/555836725.db2.gz DQGGKRJCWSUKHC-HJPURHCSSA-N 0 0 437.492 4.222 50 30 IIEARN C=CCc1ccccc1OCCOc1ccc(Br)cc1/C=N/n1cnnc1 ZINC000002878755 555853601 /nfs/dbraw/zinc/85/36/01/555853601.db2.gz NKBNIGHHZIHGKB-ZMOGYAJESA-N 0 0 427.302 4.109 50 30 IIEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1 ZINC000010552723 555975971 /nfs/dbraw/zinc/97/59/71/555975971.db2.gz BUCRLMWVHZYULT-UHFFFAOYSA-N 0 0 439.562 4.015 50 30 IIEARN Cc1[nH][nH]c(=O)c1C(c1cn(Cc2ccccc2C#N)c2ccccc12)c1c(C)[nH][nH]c1=O ZINC000006177554 556079517 /nfs/dbraw/zinc/07/95/17/556079517.db2.gz SPTVPEXNNZCZJB-UHFFFAOYSA-N 0 0 438.491 4.216 50 30 IIEARN CCOc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600477 556096876 /nfs/dbraw/zinc/09/68/76/556096876.db2.gz HVTIVEVFQSGPIZ-NYHFZMIOSA-N 0 0 436.899 4.452 50 30 IIEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl ZINC000002793434 556144741 /nfs/dbraw/zinc/14/47/41/556144741.db2.gz RFGWNDDOXGKNHD-AWQFTUOYSA-N 0 0 433.877 4.281 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008396793 556163837 /nfs/dbraw/zinc/16/38/37/556163837.db2.gz SBEAUNHGNGNSJI-QHCPKHFHSA-N 0 0 443.540 4.032 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000008988351 556238685 /nfs/dbraw/zinc/23/86/85/556238685.db2.gz RRJABYSDHKZHGE-KRWDZBQOSA-N 0 0 443.253 4.122 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000009041237 556242034 /nfs/dbraw/zinc/24/20/34/556242034.db2.gz RUGDCVVQSMXNOP-FQEVSTJZSA-N 0 0 429.900 4.272 50 30 IIEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000009089038 556245903 /nfs/dbraw/zinc/24/59/03/556245903.db2.gz CCOXEUYHIKQTTB-IEBWSBKVSA-N 0 0 442.309 4.206 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009123733 556248274 /nfs/dbraw/zinc/24/82/74/556248274.db2.gz ZJKLLHBMJQXJIW-QHCPKHFHSA-N 0 0 445.519 4.341 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000009272756 556271449 /nfs/dbraw/zinc/27/14/49/556271449.db2.gz RHVMTLXDXXUXSD-GOSISDBHSA-N 0 0 430.298 4.064 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000009334234 556283092 /nfs/dbraw/zinc/28/30/92/556283092.db2.gz UZLJKSHYNQUJPG-QHCPKHFHSA-N 0 0 443.503 4.117 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000009359302 556285298 /nfs/dbraw/zinc/28/52/98/556285298.db2.gz VPKCAKFTJDPKKF-JOCHJYFZSA-N 0 0 429.476 4.044 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(Br)cc2)cc1 ZINC000009560055 556299455 /nfs/dbraw/zinc/29/94/55/556299455.db2.gz CCAMVBSQNHOVRT-CRAIPNDOSA-N 0 0 426.310 4.462 50 30 IIEARN CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc32)c1 ZINC000032741962 556304077 /nfs/dbraw/zinc/30/40/77/556304077.db2.gz MIEIQXLJYGCKMB-UHFFFAOYSA-N 0 0 435.436 4.447 50 30 IIEARN COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1 ZINC000009761325 556308330 /nfs/dbraw/zinc/30/83/30/556308330.db2.gz UMMUESCEWJEDHG-FQEVSTJZSA-N 0 0 438.911 4.303 50 30 IIEARN COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000013785607 556308826 /nfs/dbraw/zinc/30/88/26/556308826.db2.gz BRMWQJFCEFENML-UEXGIBASSA-N 0 0 443.551 4.044 50 30 IIEARN CCN=C(Nc1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000015658797 556541225 /nfs/dbraw/zinc/54/12/25/556541225.db2.gz LWXHDNNKZDRDFM-GOSISDBHSA-N 0 0 431.945 4.401 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000015931612 556565427 /nfs/dbraw/zinc/56/54/27/556565427.db2.gz SBNKCKLPNNUHEL-HSZRJFAPSA-N 0 0 433.508 4.014 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1 ZINC000015952577 556569056 /nfs/dbraw/zinc/56/90/56/556569056.db2.gz BRLAQJITDTTWID-QFIPXVFZSA-N 0 0 449.507 4.242 50 30 IIEARN N#CC1(C#N)[C@@H]2C=Cc3ncccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000016034127 556577392 /nfs/dbraw/zinc/57/73/92/556577392.db2.gz KNIHQJGNRLERTR-VXNXHJTFSA-N 0 0 447.454 4.274 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1c(C)nn(C)c1C ZINC000032972376 556590581 /nfs/dbraw/zinc/59/05/81/556590581.db2.gz IGMVXVSIQDZNDG-UHFFFAOYSA-N 0 0 449.555 4.015 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2C)c(C)n1 ZINC000032972795 556591677 /nfs/dbraw/zinc/59/16/77/556591677.db2.gz KUCNLATVSVXONG-UHFFFAOYSA-N 0 0 433.512 4.037 50 30 IIEARN N#Cc1ccc([C@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016286524 556597472 /nfs/dbraw/zinc/59/74/72/556597472.db2.gz DZHIUSQGQCKQSQ-HXUWFJFHSA-N 0 0 440.528 4.498 50 30 IIEARN Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1 ZINC000032984160 556603281 /nfs/dbraw/zinc/60/32/81/556603281.db2.gz RXCSDUJDFJGAIP-UHFFFAOYSA-N 0 0 433.485 4.416 50 30 IIEARN CCSc1nnc2c(n1)O[C@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(F)cc1-2 ZINC000032997815 556609479 /nfs/dbraw/zinc/60/94/79/556609479.db2.gz ROAUXZNUUZWSHY-OAQYLSRUSA-N 0 0 435.484 4.496 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000016700786 556629834 /nfs/dbraw/zinc/62/98/34/556629834.db2.gz QCFYOGHHFDQLFM-HXUWFJFHSA-N 0 0 429.900 4.354 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016737358 556633962 /nfs/dbraw/zinc/63/39/62/556633962.db2.gz HLINXSODRIZPKZ-JOCHJYFZSA-N 0 0 449.459 4.084 50 30 IIEARN CCCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1 ZINC000033011603 556659583 /nfs/dbraw/zinc/65/95/83/556659583.db2.gz NIBWDZJXOPBWDO-UHFFFAOYSA-N 0 0 434.496 4.142 50 30 IIEARN CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3cccc(Cl)c3)o2)cc1 ZINC000017099233 556664492 /nfs/dbraw/zinc/66/44/92/556664492.db2.gz APHQSWIWOZBYRG-LPYMAVHISA-N 0 0 434.901 4.223 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)cc1C ZINC000017138349 556669410 /nfs/dbraw/zinc/66/94/10/556669410.db2.gz VIGSULWEIBOFQF-QHCPKHFHSA-N 0 0 444.487 4.186 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1 ZINC000017180237 556671767 /nfs/dbraw/zinc/67/17/67/556671767.db2.gz IQPHBQNOMPYCRX-QFIPXVFZSA-N 0 0 438.524 4.040 50 30 biogenic IIEARN CCOc1ccc(N=C2S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 ZINC000252630500 556693459 /nfs/dbraw/zinc/69/34/59/556693459.db2.gz VAWOQUKJBTZTGF-LJQANCHMSA-N 0 0 427.526 4.074 50 30 IIEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000003266363 556807594 /nfs/dbraw/zinc/80/75/94/556807594.db2.gz KJLOEIPXONISTG-XDHOZWIPSA-N 0 0 425.945 4.288 50 30 IIEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(Br)cc1Br ZINC000003447780 556815721 /nfs/dbraw/zinc/81/57/21/556815721.db2.gz SJLRNLSHVFLHNW-UHFFFAOYSA-N 0 0 440.091 4.109 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000019629957 556832064 /nfs/dbraw/zinc/83/20/64/556832064.db2.gz BIFSILTYBYLFQP-SYJLOODJSA-N 0 0 439.533 4.425 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000019760912 556904249 /nfs/dbraw/zinc/90/42/49/556904249.db2.gz TVAJGULUGPHQMW-XMMPIXPASA-N 0 0 433.504 4.415 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc(OC)c2)cc1 ZINC000019760914 556904368 /nfs/dbraw/zinc/90/43/68/556904368.db2.gz TVAJGULUGPHQMW-DEOSSOPVSA-N 0 0 433.504 4.415 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019804965 556918059 /nfs/dbraw/zinc/91/80/59/556918059.db2.gz NKQPXGYXJYGAEN-UZUQRXQVSA-N 0 0 448.475 4.138 50 30 IIEARN COc1ccc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1OC ZINC000032943103 557017352 /nfs/dbraw/zinc/01/73/52/557017352.db2.gz OXCNTIPZHMJLDI-UHFFFAOYSA-N 0 0 448.548 4.496 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2cccc(C)c2C)cc(OC)c1OC ZINC000046126292 557038097 /nfs/dbraw/zinc/03/80/97/557038097.db2.gz AMNOEDRZGPVBTC-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2cccnc2)cc1 ZINC000046127569 557038761 /nfs/dbraw/zinc/03/87/61/557038761.db2.gz DKGWZZIOFRTLTM-UHFFFAOYSA-N 0 0 430.508 4.273 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NC[C@H]1CCCO1 ZINC000046129082 557039272 /nfs/dbraw/zinc/03/92/72/557039272.db2.gz AMMJUZIFSAQOPZ-QGZVFWFLSA-N 0 0 435.446 4.481 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NC[C@@H]1CCCO1 ZINC000046129078 557039406 /nfs/dbraw/zinc/03/94/06/557039406.db2.gz AMMJUZIFSAQOPZ-KRWDZBQOSA-N 0 0 435.446 4.481 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046129889 557039695 /nfs/dbraw/zinc/03/96/95/557039695.db2.gz GRISGFJSKOBQSU-SFHVURJKSA-N 0 0 431.920 4.124 50 30 IIEARN Cc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)cc1C ZINC000046133846 557040429 /nfs/dbraw/zinc/04/04/29/557040429.db2.gz MGZBIBHAEHMVMG-UHFFFAOYSA-N 0 0 436.600 4.131 50 30 IIEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(Br)c1)c1ccc(F)c(F)c1 ZINC000046132731 557042615 /nfs/dbraw/zinc/04/26/15/557042615.db2.gz FIWAQVMFCRSHSJ-HNNXBMFYSA-N 0 0 438.272 4.104 50 30 IIEARN NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000033291468 557069518 /nfs/dbraw/zinc/06/95/18/557069518.db2.gz QGZOFHLGWFICIW-OIHHALDZSA-N 0 0 429.501 4.359 50 30 IIEARN Cc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1 ZINC000024767627 557136572 /nfs/dbraw/zinc/13/65/72/557136572.db2.gz LIIOVVNMGOLUAU-XDJHFCHBSA-N 0 0 425.488 4.217 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000091323630 557141351 /nfs/dbraw/zinc/14/13/51/557141351.db2.gz GYIBKHZPQXQFPJ-HXUWFJFHSA-N 0 0 439.874 4.344 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](CC)C(=O)Nc1nccs1 ZINC000009095981 557182041 /nfs/dbraw/zinc/18/20/41/557182041.db2.gz VZQIVRFVUQUFEY-MRXNPFEDSA-N 0 0 429.571 4.029 50 30 IIEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009306110 557186428 /nfs/dbraw/zinc/18/64/28/557186428.db2.gz WSSGFLZROVYJCA-UHFFFAOYSA-N 0 0 434.521 4.294 50 30 IIEARN CCN=C(Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000096544391 557202577 /nfs/dbraw/zinc/20/25/77/557202577.db2.gz LWXHDNNKZDRDFM-SFHVURJKSA-N 0 0 431.945 4.401 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O ZINC000018069106 557235006 /nfs/dbraw/zinc/23/50/06/557235006.db2.gz QIBXWDSIGWHLAW-JOCHJYFZSA-N 0 0 430.460 4.277 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1OC ZINC000604404814 557247784 /nfs/dbraw/zinc/24/77/84/557247784.db2.gz GOQQBYGRCBTMND-JGVLGKFESA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200666 557249481 /nfs/dbraw/zinc/24/94/81/557249481.db2.gz QWIKRBULBYREHY-QGHHPUGFSA-N 0 0 442.342 4.100 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1OC ZINC000018198769 557250735 /nfs/dbraw/zinc/25/07/35/557250735.db2.gz KOXYWXJIUMFQER-NRFANRHFSA-N 0 0 449.536 4.005 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000101101345 557255646 /nfs/dbraw/zinc/25/56/46/557255646.db2.gz HJSVTDCLQGTRLO-SELCWUDQSA-N 0 0 439.265 4.059 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(OC)cc1OC ZINC000101284709 557267649 /nfs/dbraw/zinc/26/76/49/557267649.db2.gz JTGUHSZRTVBXOW-OAQYLSRUSA-N 0 0 428.533 4.488 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1 ZINC000101288033 557268340 /nfs/dbraw/zinc/26/83/40/557268340.db2.gz VLKIYDABHDOUBF-HOGKFDNTSA-N 0 0 430.435 4.412 50 30 IIEARN CCc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000100822368 557276970 /nfs/dbraw/zinc/27/69/70/557276970.db2.gz GRBKSRVYRYYYRE-ROMGYVFFSA-N 0 0 432.501 4.325 50 30 IIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)c1C#N ZINC000014122921 557307181 /nfs/dbraw/zinc/30/71/81/557307181.db2.gz KSMCETHEMQKCEX-UHFFFAOYSA-N 0 0 440.547 4.458 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NCc3ccc(F)cc3)s1)CCC2 ZINC000014129403 557308143 /nfs/dbraw/zinc/30/81/43/557308143.db2.gz DMUBVRCERJQUSY-UHFFFAOYSA-N 0 0 445.570 4.442 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002861577 557312489 /nfs/dbraw/zinc/31/24/89/557312489.db2.gz BNZXZHSBVJBUKF-UHFFFAOYSA-N 0 0 439.497 4.169 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102170301 557314029 /nfs/dbraw/zinc/31/40/29/557314029.db2.gz PLOPXXZOYHXUFA-AYWGPLOBSA-N 0 0 443.503 4.133 50 30 IIEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OCC ZINC000002850791 557314955 /nfs/dbraw/zinc/31/49/55/557314955.db2.gz QRLOQITZJSEHIV-HSZRJFAPSA-N 0 0 449.503 4.257 50 30 IIEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1 ZINC000014197849 557316519 /nfs/dbraw/zinc/31/65/19/557316519.db2.gz KNDXWDVIEYXPON-UHFFFAOYSA-N 0 0 437.481 4.300 50 30 IIEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nnc(C)n1C1CCCCC1 ZINC000014248875 557329730 /nfs/dbraw/zinc/32/97/30/557329730.db2.gz VYOBZAZUHFVQPS-UHFFFAOYSA-N 0 0 444.605 4.149 50 30 IIEARN N#Cc1ccccc1C(=O)N1CCN(Cc2cccc(-c3noc(C4CCCC4)n3)c2)CC1 ZINC000023332571 557345385 /nfs/dbraw/zinc/34/53/85/557345385.db2.gz HWXZFYRKWAWRIE-UHFFFAOYSA-N 0 0 441.535 4.224 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102520118 557351416 /nfs/dbraw/zinc/35/14/16/557351416.db2.gz LPSQKSXEDHBWIN-GHNGSUTGSA-N 0 0 446.290 4.295 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102701341 557365675 /nfs/dbraw/zinc/36/56/75/557365675.db2.gz NTQDWPZDKBPFJI-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000100209142 557367427 /nfs/dbraw/zinc/36/74/27/557367427.db2.gz BJDDSGBDVXQNHH-WJDWOHSUSA-N 0 0 441.421 4.047 50 30 IIEARN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]1c1ccccc1 ZINC000102726522 557369863 /nfs/dbraw/zinc/36/98/63/557369863.db2.gz GLJVNQYIUZDVAB-ZHHPLPSFSA-N 0 0 436.552 4.156 50 30 IIEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102735106 557372404 /nfs/dbraw/zinc/37/24/04/557372404.db2.gz DQSWCOQEVIDKDJ-VAGBDARLSA-N 0 0 448.563 4.117 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000102735421 557372948 /nfs/dbraw/zinc/37/29/48/557372948.db2.gz YNSGBVVNGOBZJT-KZVIGXRYSA-N 0 0 426.472 4.027 50 30 IIEARN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000102741753 557376339 /nfs/dbraw/zinc/37/63/39/557376339.db2.gz QDSIHAICLZQAKD-LFVOPCPISA-N 0 0 440.908 4.427 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 ZINC000102771512 557382035 /nfs/dbraw/zinc/38/20/35/557382035.db2.gz ANZWUJNJHGAJTQ-XTNNDJGYSA-N 0 0 429.472 4.267 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000102801234 557390365 /nfs/dbraw/zinc/39/03/65/557390365.db2.gz HIRPYIFEBJWQMK-LFVOPCPISA-N 0 0 438.823 4.463 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102800720 557390617 /nfs/dbraw/zinc/39/06/17/557390617.db2.gz KGVWKVWQRIZVGF-JBCNATCCSA-N 0 0 434.448 4.017 50 30 IIEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000100439940 557403404 /nfs/dbraw/zinc/40/34/04/557403404.db2.gz WQPWZAHAWXTLGF-WOOAAIBNSA-N 0 0 435.277 4.470 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102891080 557405386 /nfs/dbraw/zinc/40/53/86/557405386.db2.gz BGRIRFNPAOZWPU-AYWGPLOBSA-N 0 0 443.503 4.277 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102884178 557408934 /nfs/dbraw/zinc/40/89/34/557408934.db2.gz LGQXDVPOVHRLEG-CIKQMSCWSA-N 0 0 441.483 4.338 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000102993816 557415966 /nfs/dbraw/zinc/41/59/66/557415966.db2.gz SYABPNZPGZEKBZ-LDADJPATSA-N 0 0 439.493 4.204 50 30 IIEARN CCCc1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000103332537 557434083 /nfs/dbraw/zinc/43/40/83/557434083.db2.gz PREBBXMHRNJOQG-MRXNPFEDSA-N 0 0 430.327 4.092 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 ZINC000044858784 557538045 /nfs/dbraw/zinc/53/80/45/557538045.db2.gz QESSEDOKWRIYDP-HSZRJFAPSA-N 0 0 444.491 4.175 50 30 IIEARN N#Cc1ccc(S(=O)(=O)Nc2c(=O)oc3ccccc3c2NCC2CCCCC2)cc1 ZINC000045962188 557557197 /nfs/dbraw/zinc/55/71/97/557557197.db2.gz BHIGKHYSEFXJDY-UHFFFAOYSA-N 0 0 437.521 4.458 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(C)cc(C)c1C#N)CCCC2 ZINC000000847153 557829375 /nfs/dbraw/zinc/82/93/75/557829375.db2.gz XLMRVMLGQZSDJF-UHFFFAOYSA-N 0 0 429.567 4.418 50 30 IIEARN Cc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)C[C@H](c3ccccc3)C2)c(Cl)c1 ZINC000000849600 557829513 /nfs/dbraw/zinc/82/95/13/557829513.db2.gz RZNLOJWINVOXJD-CQSZACIVSA-N 0 0 425.337 4.115 50 30 IIEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1 ZINC000000849265 557829549 /nfs/dbraw/zinc/82/95/49/557829549.db2.gz CRVAJRYABNNSMQ-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)cc1 ZINC000012421092 557837694 /nfs/dbraw/zinc/83/76/94/557837694.db2.gz XPIRTSRJONLRAZ-UHFFFAOYSA-N 0 0 438.509 4.140 50 30 IIEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccccc1Cl ZINC000012421156 557837767 /nfs/dbraw/zinc/83/77/67/557837767.db2.gz QLWUTOIHSKBKJC-UHFFFAOYSA-N 0 0 442.928 4.263 50 30 IIEARN N#Cc1ccc(NC(=O)NCc2noc(-c3cccc(Br)c3)n2)cc1Cl ZINC000225523291 557841233 /nfs/dbraw/zinc/84/12/33/557841233.db2.gz RFEUPZUJQHVYJB-UHFFFAOYSA-N 0 0 432.665 4.346 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)sc2C1 ZINC000001431934 562921943 /nfs/dbraw/zinc/92/19/43/562921943.db2.gz PPDTWMRWXRASGH-LLVKDONJSA-N 0 0 446.458 4.056 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000006244976 562946560 /nfs/dbraw/zinc/94/65/60/562946560.db2.gz ASMCYXUZRSRWIY-QFIPXVFZSA-N 0 0 430.460 4.190 50 30 IIEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(C)cc1 ZINC000008637271 562960136 /nfs/dbraw/zinc/96/01/36/562960136.db2.gz IKOKLCWZHTUEFV-UHFFFAOYSA-N 0 0 443.503 4.212 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009008359 562966576 /nfs/dbraw/zinc/96/65/76/562966576.db2.gz VQTFHEHEOGKKFT-JOCHJYFZSA-N 0 0 449.459 4.084 50 30 IIEARN COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O ZINC000013147161 562985385 /nfs/dbraw/zinc/98/53/85/562985385.db2.gz GVNDVVSIEJLWCX-RGVLZGJSSA-N 0 0 432.299 4.381 50 30 IIEARN CN(Cc1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000018940979 568627789 /nfs/dbraw/zinc/62/77/89/568627789.db2.gz LDFYVQGLBHVEAY-UHFFFAOYSA-N 0 0 431.311 4.401 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCCC2)c1C ZINC000018968030 568629813 /nfs/dbraw/zinc/62/98/13/568629813.db2.gz FGLOKDYNPWQTQI-UHFFFAOYSA-N 0 0 447.535 4.157 50 30 IIEARN CCOc1cc(C#N)c(NC(=O)c2ccc(Cn3nc([N+](=O)[O-])cc3C)cc2)cc1OCC ZINC000001075107 568656737 /nfs/dbraw/zinc/65/67/37/568656737.db2.gz MLFOKFIPXIMMQH-UHFFFAOYSA-N 0 0 449.467 4.069 50 30 IIEARN C=CCn1c2ccccc2c2nnc(SCc3[nH]c(C(=O)OCC)c(C)c3C(C)=O)nc21 ZINC000001097845 568658756 /nfs/dbraw/zinc/65/87/56/568658756.db2.gz DOWOKNWBKWOSMZ-UHFFFAOYSA-N 0 0 449.536 4.474 50 30 IIEARN CCOC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@H]1c1ccsc1 ZINC000015218262 568732779 /nfs/dbraw/zinc/73/27/79/568732779.db2.gz BKNZPYRKYYROCM-GOSISDBHSA-N 0 0 439.493 4.001 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O ZINC000006016476 568740075 /nfs/dbraw/zinc/74/00/75/568740075.db2.gz YBMYGDBKZPALNV-LJQANCHMSA-N 0 0 436.489 4.339 50 30 IIEARN CCCN1C/C(=C\c2cccc(OC)c2OC)C(=O)/C(=C\c2cccc(OC)c2OC)C1 ZINC000019117640 568742030 /nfs/dbraw/zinc/74/20/30/568742030.db2.gz TUTNWNLXFZPBGL-TVGQLCNQSA-N 0 0 437.536 4.483 50 30 IIEARN CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000003663839 568753617 /nfs/dbraw/zinc/75/36/17/568753617.db2.gz HUTCPGSMNGUQQM-JOCHJYFZSA-N 0 0 448.519 4.048 50 30 IIEARN C#CCOc1ccc(/C=C2\C(=O)N(CC)C(=S)N2c2ccc(OCC)cc2)cc1OC ZINC000005947754 568805232 /nfs/dbraw/zinc/80/52/32/568805232.db2.gz DOHLDAPYOPMGOR-HMMYKYKNSA-N 0 0 436.533 4.100 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000009498500 568818892 /nfs/dbraw/zinc/81/88/92/568818892.db2.gz TXTZUQIOAVBOAB-UHFFFAOYSA-N 0 0 438.553 4.481 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(CCC)cc2)C1=O ZINC000010058824 568819650 /nfs/dbraw/zinc/81/96/50/568819650.db2.gz CUKMDZFTPPTLKB-JOCHJYFZSA-N 0 0 428.326 4.395 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(Br)c1O ZINC000001473708 568822088 /nfs/dbraw/zinc/82/20/88/568822088.db2.gz RUDVTDDONQVCIF-UFWORHAWSA-N 0 0 439.722 4.246 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)COc1ccccc1 ZINC000013732615 568824286 /nfs/dbraw/zinc/82/42/86/568824286.db2.gz LLCBJOMLLHVIDL-UHFFFAOYSA-N 0 0 438.549 4.450 50 30 IIEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc3ccccc3c2)C1=O ZINC000013940589 568824497 /nfs/dbraw/zinc/82/44/97/568824497.db2.gz FKGDUBDBCZQBNX-HSZRJFAPSA-N 0 0 434.289 4.043 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(Br)c2)nc2ccccc2c1=O ZINC000014017149 568824834 /nfs/dbraw/zinc/82/48/34/568824834.db2.gz RCCDXDMEXLWFON-UHFFFAOYSA-N 0 0 444.354 4.384 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1[C@H]1COc2ccccc2O1 ZINC000014249559 568825559 /nfs/dbraw/zinc/82/55/59/568825559.db2.gz JKIUDDWQZYXCMC-HRAATJIYSA-N 0 0 448.548 4.047 50 30 IIEARN C=CCn1c(CN(C)Cc2cccc3nccnc23)nnc1SCc1cccc(F)c1 ZINC000014992327 568827660 /nfs/dbraw/zinc/82/76/60/568827660.db2.gz GSOBHBAOADEWPU-UHFFFAOYSA-N 0 0 434.544 4.471 50 30 IIEARN O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1Cc1ccc(C#CCO)s1 ZINC000015075908 568827845 /nfs/dbraw/zinc/82/78/45/568827845.db2.gz YTUXGWRPZHHVLF-QHCPKHFHSA-N 0 0 447.560 4.272 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1 ZINC000001236208 568833550 /nfs/dbraw/zinc/83/35/50/568833550.db2.gz DIOMEXDNLHDZRJ-UHFFFAOYSA-N 0 0 428.554 4.190 50 30 IIEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143659 568845801 /nfs/dbraw/zinc/84/58/01/568845801.db2.gz CEEFQBANKRLOQP-MRXNPFEDSA-N 0 0 440.525 4.381 50 30 IIEARN C=CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nc21 ZINC000006177373 568852516 /nfs/dbraw/zinc/85/25/16/568852516.db2.gz WISSKYLTWWRHIX-OAHLLOKOSA-N 0 0 431.521 4.487 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)sc2c1CCCCC2 ZINC000015910252 568858462 /nfs/dbraw/zinc/85/84/62/568858462.db2.gz HECWKAGAOLMPJN-UHFFFAOYSA-N 0 0 428.485 4.173 50 30 IIEARN C=CCN(CC=C)C(=O)c1ccccc1C(=O)Nc1ncc(-c2cccc(OC)c2)n1C ZINC000023171114 568859456 /nfs/dbraw/zinc/85/94/56/568859456.db2.gz UWANHVQNDILBMM-UHFFFAOYSA-N 0 0 430.508 4.162 50 30 IIEARN C=CCn1c(C)cc(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cccs2)c1C ZINC000023714289 568860148 /nfs/dbraw/zinc/86/01/48/568860148.db2.gz TTWXOOOKJJDHQD-UHFFFAOYSA-N 0 0 444.578 4.439 50 30 IIEARN C=CCOc1cccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 ZINC000024607785 568860626 /nfs/dbraw/zinc/86/06/26/568860626.db2.gz OPSNQZYMBOXCQL-UHFFFAOYSA-N 0 0 438.480 4.205 50 30 IIEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 ZINC000024608645 568860846 /nfs/dbraw/zinc/86/08/46/568860846.db2.gz GPZXWGGAGWLVJY-UHFFFAOYSA-N 0 0 448.972 4.085 50 30 IIEARN C=CCn1c(-c2ccoc2C)nn(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1=S ZINC000024972727 568861025 /nfs/dbraw/zinc/86/10/25/568861025.db2.gz AQOJPNVQPVJESY-UHFFFAOYSA-N 0 0 437.569 4.151 50 30 IIEARN N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c(F)c1 ZINC000016362067 568878858 /nfs/dbraw/zinc/87/88/58/568878858.db2.gz HNJSXCYYBSEMJI-UHFFFAOYSA-N 0 0 432.474 4.411 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006279759 568881671 /nfs/dbraw/zinc/88/16/71/568881671.db2.gz JUBGQCAQJMWQES-JOCHJYFZSA-N 0 0 431.444 4.192 50 30 IIEARN CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccc(-c2nc3ccccc3s2)cc1 ZINC000102596485 568886510 /nfs/dbraw/zinc/88/65/10/568886510.db2.gz LQNPTFRJCYWNTE-OCEACIFDSA-N 0 0 431.477 4.418 50 30 IIEARN CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1 ZINC000137886313 568894484 /nfs/dbraw/zinc/89/44/84/568894484.db2.gz WNFITYMNYKCNAY-KMDXXIMOSA-N 0 0 439.471 4.008 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 ZINC000263584760 568904122 /nfs/dbraw/zinc/90/41/22/568904122.db2.gz AGVFQGJATWQOII-WVGJEZMVSA-N 0 0 442.423 4.236 50 30 biogenic IIEARN COc1ccc(CCNC(=NC(=O)c2cccc(C(F)(F)F)c2)OC(C)C)cc1OC ZINC000016531092 568920629 /nfs/dbraw/zinc/92/06/29/568920629.db2.gz COGPUOWXIXTQSO-UHFFFAOYSA-N 0 0 438.446 4.476 50 30 biogenic IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1 ZINC000008818339 568927301 /nfs/dbraw/zinc/92/73/01/568927301.db2.gz PYSANIVRAVCEND-QFIPXVFZSA-N 0 0 438.524 4.040 50 30 biogenic IIEARN COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000064473935 568929990 /nfs/dbraw/zinc/92/99/90/568929990.db2.gz PHUMDHLTZBKBMK-UHFFFAOYSA-N 0 0 428.492 4.057 50 30 IIEARN CCOc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)ccc43)CC2)cc1 ZINC000064473662 568930471 /nfs/dbraw/zinc/93/04/71/568930471.db2.gz NJINRIBTRNHSFR-UHFFFAOYSA-N 0 0 430.508 4.369 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000005918197 568940411 /nfs/dbraw/zinc/94/04/11/568940411.db2.gz VLIYKYQRZCSYSL-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@@]3(SCCN3C(=O)c3ccccc3)C2=O)c1 ZINC000036167340 568967618 /nfs/dbraw/zinc/96/76/18/568967618.db2.gz IJFSOWRYNYFTMI-RUZDIDTESA-N 0 0 443.503 4.286 50 30 IIEARN Cc1ccc(C(=O)N2CCS[C@]23c2ccccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036166963 568967681 /nfs/dbraw/zinc/96/76/81/568967681.db2.gz HZLQDZUMEUIXMA-SANMLTNESA-N 0 0 439.540 4.456 50 30 IIEARN CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O ZINC000065113484 569108400 /nfs/dbraw/zinc/10/84/00/569108400.db2.gz BIIWRZMIUKHPJM-UHFFFAOYSA-N 0 0 425.492 4.175 50 30 IIEARN N#Cc1ccc(-n2cnc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4)o3)c2)cc1 ZINC000065132311 569109813 /nfs/dbraw/zinc/10/98/13/569109813.db2.gz GYOSEJSKJHZWAB-UHFFFAOYSA-N 0 0 436.884 4.178 50 30 IIEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)C1 ZINC000065315509 569134148 /nfs/dbraw/zinc/13/41/48/569134148.db2.gz RCOYSEHXTCOPIB-INIZCTEOSA-N 0 0 439.491 4.016 50 30 IIEARN C=CCn1c(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)nnc1-c1ccc(OC)cc1 ZINC000170640004 569180135 /nfs/dbraw/zinc/18/01/35/569180135.db2.gz RVVBSNMCTLGWBH-MRXNPFEDSA-N 0 0 430.574 4.489 50 30 IIEARN COC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000252621334 569201658 /nfs/dbraw/zinc/20/16/58/569201658.db2.gz MVUXUSXSOXQJFI-QGZVFWFLSA-N 0 0 445.928 4.025 50 30 IIEARN COc1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252625125 569203048 /nfs/dbraw/zinc/20/30/48/569203048.db2.gz QDVNEPDFCXTRND-UHFFFAOYSA-N 0 0 445.571 4.460 50 30 IIEARN COc1cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)cc(OC)c1OC ZINC000002225154 569205594 /nfs/dbraw/zinc/20/55/94/569205594.db2.gz SUQVBOKBKLZOSC-UHFFFAOYSA-N 0 0 445.566 4.041 50 30 IIEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc21 ZINC000002247020 569214443 /nfs/dbraw/zinc/21/44/43/569214443.db2.gz UDCPXGUXCLQJTD-OCSSWDANSA-N 0 0 448.530 4.330 50 30 IIEARN C=CCc1cccc(CN=Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O ZINC000027498180 569215821 /nfs/dbraw/zinc/21/58/21/569215821.db2.gz ODRCWGPQFIWWAL-MFKUBSTISA-N 0 0 440.511 4.298 50 30 IIEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002265560 569216209 /nfs/dbraw/zinc/21/62/09/569216209.db2.gz NBAFTJUGCZDECY-UXHLAJHPSA-N 0 0 448.530 4.412 50 30 IIEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(C(C)(C)C)cc1 ZINC000002353647 569256518 /nfs/dbraw/zinc/25/65/18/569256518.db2.gz BZFLGUIMOSSAFP-UHFFFAOYSA-N 0 0 426.542 4.439 50 30 IIEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)c(OC)c1OC ZINC000253401272 569264995 /nfs/dbraw/zinc/26/49/95/569264995.db2.gz FMOHRKYCMUIZBA-VXIUPONVSA-N 0 0 448.427 4.363 50 30 biogenic IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCCO2)[C@@H](c1cccc(O)c1)CC(=O)O3 ZINC000253413460 569266016 /nfs/dbraw/zinc/26/60/16/569266016.db2.gz UVIAPUVEVZKOSO-DSDJNCIMSA-N 0 0 442.423 4.221 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1O ZINC000253415081 569266283 /nfs/dbraw/zinc/26/62/83/569266283.db2.gz ZNULVGCFZRLRJM-HQOKVJKCSA-N 0 0 430.412 4.164 50 30 biogenic IIEARN CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccc(-c2nc3ccccc3s2)cc1 ZINC000250851098 569286125 /nfs/dbraw/zinc/28/61/25/569286125.db2.gz LQNPTFRJCYWNTE-UHFFFAOYSA-N 0 0 431.477 4.418 50 30 IIEARN O=C(N/C=N/O)[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000008873817 569291861 /nfs/dbraw/zinc/29/18/61/569291861.db2.gz KVWYFFLZYIMNGB-HXUWFJFHSA-N 0 0 437.293 4.346 50 30 IIEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1 ZINC000002404312 569299979 /nfs/dbraw/zinc/29/99/79/569299979.db2.gz VHFLORBVFKGVIS-BOPFTXTBSA-N 0 0 430.938 4.451 50 30 IIEARN O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(OCC(F)(F)F)c(Cl)c1 ZINC000328589339 569316742 /nfs/dbraw/zinc/31/67/42/569316742.db2.gz YSCNRDPILWTJGI-UHFFFAOYSA-N 0 0 433.814 4.328 50 30 IIEARN Cn1ncc(C(=O)Nc2nc(-c3ccc(Br)cn3)cs2)c1-n1cccc1 ZINC000328591558 569316933 /nfs/dbraw/zinc/31/69/33/569316933.db2.gz JSRKBXNVKOSDLL-UHFFFAOYSA-N 0 0 429.303 4.128 50 30 IIEARN O=C(NCc1noc2ccccc12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000328591293 569316954 /nfs/dbraw/zinc/31/69/54/569316954.db2.gz OFFGKQBCJHLHIW-UHFFFAOYSA-N 0 0 433.917 4.039 50 30 IIEARN Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1sccc1C#N ZINC000019634721 569324028 /nfs/dbraw/zinc/32/40/28/569324028.db2.gz LYCCOIHMFQMSPR-UHFFFAOYSA-N 0 0 441.582 4.356 50 30 IIEARN CCCCc1nc(N2CCN(CC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095479581 569373786 /nfs/dbraw/zinc/37/37/86/569373786.db2.gz CLTOTTVDBQYGHE-UHFFFAOYSA-N 0 0 446.595 4.152 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(C)=O ZINC000096287465 569390311 /nfs/dbraw/zinc/39/03/11/569390311.db2.gz VAWHZKWKYKESKH-FQEVSTJZSA-N 0 0 432.973 4.249 50 30 IIEARN CCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000002706965 569417286 /nfs/dbraw/zinc/41/72/86/569417286.db2.gz YZJBITSWPZLZLK-ZDUSSCGKSA-N 0 0 439.821 4.007 50 30 IIEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(C)cc3)C2=O)c1 ZINC000003041493 569438394 /nfs/dbraw/zinc/43/83/94/569438394.db2.gz SEHQDZHZNFEPKQ-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F ZINC000003047636 569438674 /nfs/dbraw/zinc/43/86/74/569438674.db2.gz CSYJIKGFNMYCTD-FPLPWBNLSA-N 0 0 437.201 4.469 50 30 IIEARN CN(CCC#N)Cn1c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2oc1=S ZINC000003224504 569442077 /nfs/dbraw/zinc/44/20/77/569442077.db2.gz QUGGDPGWVSABSM-UHFFFAOYSA-N 0 0 436.946 4.221 50 30 IIEARN Cc1cc(SCC(=O)OCC(=O)Nc2sccc2C#N)c(C)cc1Br ZINC000003294973 569444622 /nfs/dbraw/zinc/44/46/22/569444622.db2.gz MISDDMFEOSSLOY-UHFFFAOYSA-N 0 0 439.356 4.273 50 30 IIEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1 ZINC000003417137 569450274 /nfs/dbraw/zinc/45/02/74/569450274.db2.gz SPLUXRNWQGQJLZ-UHFFFAOYSA-N 0 0 442.515 4.029 50 30 IIEARN CCc1cccc(C)c1N1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000003425337 569450533 /nfs/dbraw/zinc/45/05/33/569450533.db2.gz FPVRHBQKBXIUAC-UHFFFAOYSA-N 0 0 435.549 4.415 50 30 IIEARN COc1ccc(Br)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003431873 569450897 /nfs/dbraw/zinc/45/08/97/569450897.db2.gz VUPNLGGIVQOZDR-UHFFFAOYSA-N 0 0 448.386 4.340 50 30 IIEARN CCOc1ccc(-n2c(S[C@H](C)C#N)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000003441733 569451275 /nfs/dbraw/zinc/45/12/75/569451275.db2.gz APMBTAWICBJZSY-CQSZACIVSA-N 0 0 440.525 4.363 50 30 IIEARN CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1OC ZINC000003495637 569452688 /nfs/dbraw/zinc/45/26/88/569452688.db2.gz KHTVRYOMENGTOB-UHFFFAOYSA-N 0 0 427.917 4.229 50 30 IIEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cc4cccc5c4n(c2=O)CCC5)CC(=O)O3)C1=O ZINC000217896313 569454674 /nfs/dbraw/zinc/45/46/74/569454674.db2.gz LPZTXBINBDTWGH-QGZVFWFLSA-N 0 0 427.456 4.258 50 30 biogenic IIEARN Cc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1C ZINC000067245077 569465863 /nfs/dbraw/zinc/46/58/63/569465863.db2.gz DZCDVRGCXPOWOD-UHFFFAOYSA-N 0 0 425.535 4.314 50 30 IIEARN CN1c2ccc(Cl)cc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O ZINC000067260109 569466324 /nfs/dbraw/zinc/46/63/24/569466324.db2.gz DMIIEIZZYROESN-UHFFFAOYSA-N 0 0 428.926 4.099 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2cc(Cl)ccc2c1=O ZINC000008719409 569471440 /nfs/dbraw/zinc/47/14/40/569471440.db2.gz IZURKVWEJXBGSN-UHFFFAOYSA-N 0 0 430.913 4.228 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008857723 569479892 /nfs/dbraw/zinc/47/98/92/569479892.db2.gz NDYLLOPXMOLRSU-QHCPKHFHSA-N 0 0 426.472 4.425 50 30 IIEARN CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O ZINC000008915964 569485651 /nfs/dbraw/zinc/48/56/51/569485651.db2.gz KKDREITZFMNMRK-SRZZPIQSSA-N 0 0 445.500 4.161 50 30 IIEARN N#CC1(NC(=O)COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCCCC1 ZINC000008942767 569488686 /nfs/dbraw/zinc/48/86/86/569488686.db2.gz UMLHKIKZISGIFB-UHFFFAOYSA-N 0 0 434.521 4.100 50 30 IIEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000008951453 569489874 /nfs/dbraw/zinc/48/98/74/569489874.db2.gz AHLIVNVCGZVVFA-RVZJCZPVSA-N 0 0 426.633 4.382 50 30 IIEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3ccc(O)cc3)c(C)c2cc1Cl ZINC000009053816 569498844 /nfs/dbraw/zinc/49/88/44/569498844.db2.gz VIYXZYHFYNUBAS-UHFFFAOYSA-N 0 0 441.911 4.317 50 30 IIEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009067653 569499997 /nfs/dbraw/zinc/49/99/97/569499997.db2.gz MGPIVCMGXLJKJZ-OAQYLSRUSA-N 0 0 431.444 4.153 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009272132 569517809 /nfs/dbraw/zinc/51/78/09/569517809.db2.gz PRANUAYPOZYICI-QFIPXVFZSA-N 0 0 449.459 4.084 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000009272272 569517919 /nfs/dbraw/zinc/51/79/19/569517919.db2.gz BFLRNQUESCXFIC-HKUYNNGSSA-N 0 0 442.855 4.006 50 30 IIEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000009272333 569517927 /nfs/dbraw/zinc/51/79/27/569517927.db2.gz LNTJULWESCSAFR-VAVHGKRESA-N 0 0 429.517 4.477 50 30 IIEARN COc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccccc3C#N)NC2=S)cc1 ZINC000009295730 569520327 /nfs/dbraw/zinc/52/03/27/569520327.db2.gz KLVSNYNKFYTVFK-HMAPJEAMSA-N 0 0 441.512 4.408 50 30 IIEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C#N)c1C ZINC000009297810 569520528 /nfs/dbraw/zinc/52/05/28/569520528.db2.gz SUMPJDLTWWZHAO-KBPBESRZSA-N 0 0 431.583 4.156 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000009312524 569521822 /nfs/dbraw/zinc/52/18/22/569521822.db2.gz GBCISDBAPNFHID-WAIKUNEKSA-N 0 0 426.472 4.184 50 30 IIEARN Cc1c(-n2c(SCC#N)nnc2-c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000009350685 569524841 /nfs/dbraw/zinc/52/48/41/569524841.db2.gz MCKYHYWSHXAUGF-UHFFFAOYSA-N 0 0 436.928 4.001 50 30 IIEARN COc1ccc(/C(C)=N/OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC ZINC000009354842 569525101 /nfs/dbraw/zinc/52/51/01/569525101.db2.gz YHHVLRYSAUONNT-AFUMVMLFSA-N 0 0 427.526 4.285 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009356912 569525514 /nfs/dbraw/zinc/52/55/14/569525514.db2.gz CGADVZJJRVMLSY-KXBFYZLASA-N 0 0 442.855 4.006 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009375055 569527194 /nfs/dbraw/zinc/52/71/94/569527194.db2.gz LMSHCQQVSREBAA-HXUWFJFHSA-N 0 0 448.500 4.260 50 30 IIEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(C(F)(F)F)cc2)S1 ZINC000009428697 569533601 /nfs/dbraw/zinc/53/36/01/569533601.db2.gz UWQIXTNVWHCCMC-VUDXFGETSA-N 0 0 435.471 4.363 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000009436559 569534868 /nfs/dbraw/zinc/53/48/68/569534868.db2.gz SJWLVFKJRBIXGM-HXUWFJFHSA-N 0 0 439.851 4.426 50 30 IIEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CC(=O)Nc2ccccc21 ZINC000009491952 569540459 /nfs/dbraw/zinc/54/04/59/569540459.db2.gz QRUOTLQYSJKOFJ-UHFFFAOYSA-N 0 0 438.940 4.467 50 30 IIEARN COc1ccc(CCNC(=O)CSc2nc3c(cc2C#N)CCCCCC3)cc1OC ZINC000009601949 569551638 /nfs/dbraw/zinc/55/16/38/569551638.db2.gz UEOQBQWSJYRJNX-UHFFFAOYSA-N 0 0 439.581 4.080 50 30 IIEARN C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000009703032 569561322 /nfs/dbraw/zinc/56/13/22/569561322.db2.gz COJZHKGSCVGNLY-QGZVFWFLSA-N 0 0 427.460 4.019 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000009721112 569563370 /nfs/dbraw/zinc/56/33/70/569563370.db2.gz OTIORBOQPDYTEP-WJDWOHSUSA-N 0 0 441.421 4.047 50 30 IIEARN C[C@@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727994 569564107 /nfs/dbraw/zinc/56/41/07/569564107.db2.gz ARCAOGBRFXKOBP-GFCCVEGCSA-N 0 0 442.545 4.123 50 30 IIEARN N#CCSc1nc2cc(C(=O)NC3CCCCC3)ccc2c(=O)n1Cc1ccccc1 ZINC000009775356 569566972 /nfs/dbraw/zinc/56/69/72/569566972.db2.gz MBFXLPHUESKZIM-UHFFFAOYSA-N 0 0 432.549 4.123 50 30 IIEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000009783313 569567805 /nfs/dbraw/zinc/56/78/05/569567805.db2.gz YUIGUOAWESCVDV-UHFFFAOYSA-N 0 0 433.493 4.155 50 30 IIEARN C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788863 569567972 /nfs/dbraw/zinc/56/79/72/569567972.db2.gz SULUQSLGVDGKSC-LBPRGKRZSA-N 0 0 427.555 4.396 50 30 IIEARN C=CCN(C(=O)CSc1nnc2n1CCCCC2)c1nc(-c2ccccc2)cs1 ZINC000009816405 569569299 /nfs/dbraw/zinc/56/92/99/569569299.db2.gz GZFKYYALGJOYQN-UHFFFAOYSA-N 0 0 425.583 4.439 50 30 IIEARN CCCOc1ccc2ccccc2c1CN(C)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000009888817 569572881 /nfs/dbraw/zinc/57/28/81/569572881.db2.gz KQIWSTHYSUDMBX-UHFFFAOYSA-N 0 0 431.536 4.397 50 30 IIEARN C=CCn1c(=O)c2c(-c3cccs3)csc2nc1SCC(=O)N1CCCCC1 ZINC000009964553 569575892 /nfs/dbraw/zinc/57/58/92/569575892.db2.gz BOVZZNORCKYJNL-UHFFFAOYSA-N 0 0 431.608 4.477 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)COc1ccc(C#N)cc1)CC2 ZINC000009988139 569576826 /nfs/dbraw/zinc/57/68/26/569576826.db2.gz SBUKMFVNKGGTPP-XMMPIXPASA-N 0 0 434.517 4.190 50 30 IIEARN Cc1nc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)c(C#N)c(C)c1C ZINC000010380916 569581596 /nfs/dbraw/zinc/58/15/96/569581596.db2.gz NLWDNJLYEIKOJS-UHFFFAOYSA-N 0 0 448.342 4.143 50 30 IIEARN CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n3C)cc2C1 ZINC000010440160 569582202 /nfs/dbraw/zinc/58/22/02/569582202.db2.gz AFVGTNKCOSLVJQ-SPLOXXLWSA-N 0 0 431.631 4.205 50 30 IIEARN COc1cc(C=NNc2nc3ccccc3s2)cc(I)c1O ZINC000009111329 569584176 /nfs/dbraw/zinc/58/41/76/569584176.db2.gz ZIJWYVIECFQFGW-CAOOACKPSA-N 0 0 425.251 4.061 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102866317 123682999 /nfs/dbraw/zinc/68/29/99/123682999.db2.gz OVCAQBOFBCUIPB-MOBKVPTQSA-N 0 0 448.475 4.012 50 30 IIEARN CC(=O)c1cc2c(cc1NC(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2 ZINC000013496403 518292651 /nfs/dbraw/zinc/29/26/51/518292651.db2.gz ITAOOJWAJMEEOD-UHFFFAOYSA-N 0 0 436.489 4.174 50 30 IIEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)c1 ZINC000033271655 518332813 /nfs/dbraw/zinc/33/28/13/518332813.db2.gz RTQUXRNMMHGZCG-SFHVURJKSA-N 0 0 444.516 4.285 50 30 IIEARN C#Cc1cccc(NC(=O)CN(C)C(=O)c2c(C)onc2-c2c(F)cccc2Cl)c1 ZINC000059327463 518362776 /nfs/dbraw/zinc/36/27/76/518362776.db2.gz DCAIPUYMFLPZCA-UHFFFAOYSA-N 0 0 425.847 4.135 50 30 IIEARN C=C(Cl)CSc1nnc(CNC(=O)Cc2cccs2)n1-c1ccc(OC)cc1 ZINC000012152249 518653331 /nfs/dbraw/zinc/65/33/31/518653331.db2.gz FCNOYDATUQXXHG-UHFFFAOYSA-N 0 0 434.974 4.041 50 30 IIEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 ZINC000012205166 518688885 /nfs/dbraw/zinc/68/88/85/518688885.db2.gz JAPQEFGPMHQVDO-RXFWQSSRSA-N 0 0 434.580 4.199 50 30 IIEARN C=CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)[C@@H]1CCc2ccccc21 ZINC000040089732 518733570 /nfs/dbraw/zinc/73/35/70/518733570.db2.gz WYJMOSMIXVFWPM-OAQYLSRUSA-N 0 0 444.622 4.167 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)C1CC1 ZINC000036119290 518749450 /nfs/dbraw/zinc/74/94/50/518749450.db2.gz ZLSRVCCWNDYBMT-NRFANRHFSA-N 0 0 438.593 4.294 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)CC ZINC000036119278 518749484 /nfs/dbraw/zinc/74/94/84/518749484.db2.gz HTGMLXNWKXYSJY-FQEVSTJZSA-N 0 0 426.582 4.294 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)CC ZINC000036116037 518753620 /nfs/dbraw/zinc/75/36/20/518753620.db2.gz HFOKDEUGWFPQJH-LJQANCHMSA-N 0 0 432.973 4.331 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nc(=O)c2c([nH]1)sc(C)c2-c1ccc(F)cc1 ZINC000012760281 518764810 /nfs/dbraw/zinc/76/48/10/518764810.db2.gz MXZMAYITPSAUCT-UHFFFAOYSA-N 0 0 429.542 4.392 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1 ZINC000001004063 518772040 /nfs/dbraw/zinc/77/20/40/518772040.db2.gz ALROXAIVBFKJAY-UHFFFAOYSA-N 0 0 435.343 4.064 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=O)CC(C)C ZINC000036042696 518791514 /nfs/dbraw/zinc/79/15/14/518791514.db2.gz MCNBZHAYTJQMKJ-UHFFFAOYSA-N 0 0 435.565 4.138 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=S)NC(C)C ZINC000036040754 518792366 /nfs/dbraw/zinc/79/23/66/518792366.db2.gz LNDCJVLPKCKCTQ-UHFFFAOYSA-N 0 0 448.658 4.017 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C)C(=O)CC(C)(C)C ZINC000036030168 518793716 /nfs/dbraw/zinc/79/37/16/518793716.db2.gz ZNMVEYXNGOSJLR-UHFFFAOYSA-N 0 0 445.629 4.464 50 30 IIEARN C=CCN1C2=C(C(=O)N(Cc3ccccc3)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834571 518856040 /nfs/dbraw/zinc/85/60/40/518856040.db2.gz YKMMYNCKPGGRSN-HXUWFJFHSA-N 0 0 427.426 4.254 50 30 IIEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCC)C1=O ZINC000016474232 518878857 /nfs/dbraw/zinc/87/88/57/518878857.db2.gz KMKCUWNVPKDIPV-HHHXNRCGSA-N 0 0 442.515 4.442 50 30 IIEARN C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000065074558 518943295 /nfs/dbraw/zinc/94/32/95/518943295.db2.gz KRGBOJGXEXJZPM-UHFFFAOYSA-N 0 0 437.521 4.207 50 30 IIEARN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000008461792 519002170 /nfs/dbraw/zinc/00/21/70/519002170.db2.gz JXJSBQIOKVJWBB-GZTJUZNOSA-N 0 0 443.297 4.115 50 30 IIEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 ZINC000010524279 519013637 /nfs/dbraw/zinc/01/36/37/519013637.db2.gz MFNOIBGVDXGNPH-NTCAYCPXSA-N 0 0 431.492 4.249 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000020311064 519014887 /nfs/dbraw/zinc/01/48/87/519014887.db2.gz WVMRGEJRFLNKHD-HAVVHWLPSA-N 0 0 449.576 4.376 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1ccc(C)cc1 ZINC000046017844 519080212 /nfs/dbraw/zinc/08/02/12/519080212.db2.gz INFSWJZHMNKWPT-LJQANCHMSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1-c1ccccc1OC ZINC000012647430 519081575 /nfs/dbraw/zinc/08/15/75/519081575.db2.gz GHDWACGNNZRXHS-UHFFFAOYSA-N 0 0 431.583 4.343 50 30 IIEARN C=CCSc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 ZINC000012363653 519085089 /nfs/dbraw/zinc/08/50/89/519085089.db2.gz HNRGSSPSKXLFDA-CQSZACIVSA-N 0 0 442.522 4.252 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 ZINC000012379464 519092257 /nfs/dbraw/zinc/09/22/57/519092257.db2.gz YHJOUIJGFKSRQD-QFIPXVFZSA-N 0 0 448.504 4.186 50 30 IIEARN C=CCn1c(C(=O)N[C@H](CCC)c2cccs2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031367 519166828 /nfs/dbraw/zinc/16/68/28/519166828.db2.gz WGBLHTFOZNQNEC-GOSISDBHSA-N 0 0 445.610 4.410 50 30 IIEARN C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 ZINC000013138092 519172412 /nfs/dbraw/zinc/17/24/12/519172412.db2.gz WNFMGJVXWASLNU-UHFFFAOYSA-N 0 0 434.587 4.009 50 30 IIEARN C=CCn1c(CN(C(=O)c2ccccc2C)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031233 519178485 /nfs/dbraw/zinc/17/84/85/519178485.db2.gz LCPMUXDWNUTYFJ-UHFFFAOYSA-N 0 0 449.576 4.156 50 30 IIEARN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000009302463 519183184 /nfs/dbraw/zinc/18/31/84/519183184.db2.gz OVQBVCVWASZYKN-UHFFFAOYSA-N 0 0 443.598 4.464 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nnc1-c1ccncc1 ZINC000002671033 519218811 /nfs/dbraw/zinc/21/88/11/519218811.db2.gz CTAXBZIMPIMGBM-UHFFFAOYSA-N 0 0 435.431 4.156 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1sc2ncccc2c1N ZINC000064794660 519225786 /nfs/dbraw/zinc/22/57/86/519225786.db2.gz MUQGJAWXEILBGT-UHFFFAOYSA-N 0 0 440.529 4.193 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccc(OC)c1 ZINC000009289920 519232384 /nfs/dbraw/zinc/23/23/84/519232384.db2.gz JQDUHBZRTQOSGM-UHFFFAOYSA-N 0 0 425.510 4.132 50 30 IIEARN C=CCn1c(SCc2nc(-c3ccsc3)no2)nnc1[C@H]1COc2ccccc2O1 ZINC000014249636 519246821 /nfs/dbraw/zinc/24/68/21/519246821.db2.gz QTCPDAAYEGVNRT-MRXNPFEDSA-N 0 0 439.522 4.380 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccnn2C(C)C)nnc1-c1ccccc1OC ZINC000021327483 519252389 /nfs/dbraw/zinc/25/23/89/519252389.db2.gz HXODIWHUZUNALG-HNNXBMFYSA-N 0 0 426.546 4.036 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(CO/N=C/c4ccccc4)nc3c2[C@@H]1c1ccccc1 ZINC000013572417 519369067 /nfs/dbraw/zinc/36/90/67/519369067.db2.gz LYRBLRGBLWTEBF-QCQFVGOUSA-N 0 0 439.475 4.062 50 30 IIEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)sc2C1 ZINC000012378162 519629501 /nfs/dbraw/zinc/62/95/01/519629501.db2.gz WXKIWJWYJOGKLR-UHFFFAOYSA-N 0 0 429.501 4.008 50 30 IIEARN CC(=O)Nc1sc2c(c1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1)CCCC2 ZINC000021682557 519754182 /nfs/dbraw/zinc/75/41/82/519754182.db2.gz JOBFWHJWYYNLDU-HNNXBMFYSA-N 0 0 439.537 4.077 50 30 IIEARN CCCC(NCCCCCCNC(CCC)=C1C(=O)CCCC1=O)=C1C(=O)CCCC1=O ZINC000102942065 519885172 /nfs/dbraw/zinc/88/51/72/519885172.db2.gz IBYNZDRKUUARDY-UHFFFAOYSA-N 0 0 444.616 4.479 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccccc1OC(F)F ZINC000033357611 520038859 /nfs/dbraw/zinc/03/88/59/520038859.db2.gz ZDGYSTVLBWXGMJ-SFHVURJKSA-N 0 0 435.475 4.467 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc(F)c2)SC(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000036258420 520537318 /nfs/dbraw/zinc/53/73/18/520537318.db2.gz LYZWGSHVGHAZRQ-WOJGMQOQSA-N 0 0 427.453 4.141 50 30 IIEARN CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2ccc(F)cc2)O3)CC1 ZINC000057312328 520576016 /nfs/dbraw/zinc/57/60/16/520576016.db2.gz PDCRAVCVHAOPGX-BKUYFWCQSA-N 0 0 439.483 4.231 50 30 IIEARN CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccs2)O3)CC1 ZINC000094993330 520576577 /nfs/dbraw/zinc/57/65/77/520576577.db2.gz UXIFTXFVHGEJTF-UNOMPAQXSA-N 0 0 427.522 4.153 50 30 IIEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccccc4)o3)cc2)CC1 ZINC000012421228 521029516 /nfs/dbraw/zinc/02/95/16/521029516.db2.gz YIFCJCRRIBIOPD-UHFFFAOYSA-N 0 0 436.537 4.246 50 30 IIEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 ZINC000012469928 521102213 /nfs/dbraw/zinc/10/22/13/521102213.db2.gz KHANTMSKZIASOK-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 ZINC000057999350 521508078 /nfs/dbraw/zinc/50/80/78/521508078.db2.gz OQFXPWWGOKBFJV-UOVSXWEZSA-N 0 0 439.537 4.070 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(Cl)cc1 ZINC000100193072 521533611 /nfs/dbraw/zinc/53/36/11/521533611.db2.gz FWUPYCLTCPCNMK-NKWDDMGQSA-N 0 0 445.928 4.246 50 30 IIEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(F)cc1 ZINC000066091525 521705551 /nfs/dbraw/zinc/70/55/51/521705551.db2.gz LMBQTDNLVRYTOO-NRFANRHFSA-N 0 0 427.472 4.229 50 30 IIEARN CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1C(=O)CC(C)(C)CC1=N2 ZINC000006631621 521785501 /nfs/dbraw/zinc/78/55/01/521785501.db2.gz JPJJISQOJUWMFC-KRWDZBQOSA-N 0 0 444.557 4.074 50 30 IIEARN COc1cc(/C=C/C(=O)c2ccc(N3CCC(O)CC3)cc2)cc(Br)c1O ZINC000083921274 521936970 /nfs/dbraw/zinc/93/69/70/521936970.db2.gz IUFJYAJXHJFGBO-FARCUNLSSA-N 0 0 432.314 4.021 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C2=O)cc(OC)c1OC ZINC000020624652 521965295 /nfs/dbraw/zinc/96/52/95/521965295.db2.gz SIOISJNDIHEXHR-JAIQZWGSSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN COC(=O)c1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1 ZINC000013552059 522169546 /nfs/dbraw/zinc/16/95/46/522169546.db2.gz JGZRINNKRWTTRN-HTAPYJJXSA-N 0 0 430.460 4.433 50 30 IIEARN COC(=O)c1sc2ncc(C(=O)/C=C/c3cc(OC)c(OC)cc3OC)cc2c1C ZINC000040081998 522436599 /nfs/dbraw/zinc/43/65/99/522436599.db2.gz SJONNKJHEMIGSV-VOTSOKGWSA-N 0 0 427.478 4.313 50 30 IIEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000009850877 522741732 /nfs/dbraw/zinc/74/17/32/522741732.db2.gz WXFJGIHBEGICKU-MIQHSQIUSA-N 0 0 448.859 4.028 50 30 IIEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321945 522932927 /nfs/dbraw/zinc/93/29/27/522932927.db2.gz WWCQCVKKSOVESX-RBZFPXEDSA-N 0 0 438.871 4.417 50 30 IIEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000013153187 522968715 /nfs/dbraw/zinc/96/87/15/522968715.db2.gz ITVAUXZBTDQMOV-OAQYLSRUSA-N 0 0 445.475 4.076 50 30 IIEARN COCCC[NH+]=C(NCCSC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)[O-])cc1 ZINC000065302161 522995128 /nfs/dbraw/zinc/99/51/28/522995128.db2.gz DLGVVCIZKWCQAU-UHFFFAOYSA-N 0 0 445.629 4.481 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(Br)cc4)CC3=O)n2)cc1 ZINC000009423671 523162668 /nfs/dbraw/zinc/16/26/68/523162668.db2.gz DVSSOPQIKILAMO-UHFFFAOYSA-N 0 0 442.338 4.298 50 30 IIEARN CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NC4(C#N)CCCC4)n3C)cc2C1 ZINC000008965546 523209193 /nfs/dbraw/zinc/20/91/93/523209193.db2.gz RLLLQQPWZHIDMV-AWEZNQCLSA-N 0 0 429.615 4.103 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)cc1 ZINC000009437045 523279166 /nfs/dbraw/zinc/27/91/66/523279166.db2.gz KALVOHRFXYLPKQ-JOCHJYFZSA-N 0 0 439.508 4.042 50 30 IIEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1OC ZINC000032501354 523420994 /nfs/dbraw/zinc/42/09/94/523420994.db2.gz CFAWGUBKWHHEPK-RMORIDSASA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3OC)CC(=O)O4)C2=O)cc1O ZINC000253409816 523421475 /nfs/dbraw/zinc/42/14/75/523421475.db2.gz MLWDKKAYZTYQDZ-SLCIXIPPSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)c(OC)c1 ZINC000054333091 523422770 /nfs/dbraw/zinc/42/27/70/523422770.db2.gz JGDOHPPIVKOUNI-KSEXSDGBSA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc1Br ZINC000001022960 523442300 /nfs/dbraw/zinc/44/23/00/523442300.db2.gz JRERFUPTLZLBCI-BHGWPJFGSA-N 0 0 435.277 4.340 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(C)o1 ZINC000004763585 523667519 /nfs/dbraw/zinc/66/75/19/523667519.db2.gz IGEFJQVZRHRHQP-OEVHLYDDSA-N 0 0 441.524 4.077 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(F)cc1 ZINC000009380512 523792339 /nfs/dbraw/zinc/79/23/39/523792339.db2.gz PHAYAYWVBSOHCD-JOCHJYFZSA-N 0 0 441.499 4.394 50 30 IIEARN COc1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2ccco2)C4=O)cc1OC ZINC000013682418 523950340 /nfs/dbraw/zinc/95/03/40/523950340.db2.gz DXWXSZGRNDUMKO-QRVIBDJDSA-N 0 0 433.460 4.308 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1 ZINC000002057143 523968381 /nfs/dbraw/zinc/96/83/81/523968381.db2.gz XHFJFFJVNVBXJA-LJQANCHMSA-N 0 0 448.357 4.243 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019770436 523969846 /nfs/dbraw/zinc/96/98/46/523969846.db2.gz UFWZNGZHLGPJHI-CJFMBICVSA-N 0 0 447.531 4.246 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 ZINC000006407821 523969882 /nfs/dbraw/zinc/96/98/82/523969882.db2.gz GRMPYKZYGGBWNI-NYHFZMIOSA-N 0 0 427.522 4.201 50 30 IIEARN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000021356285 524056321 /nfs/dbraw/zinc/05/63/21/524056321.db2.gz DJIXNJKHVKKZFM-QHCPKHFHSA-N 0 0 437.565 4.417 50 30 IIEARN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)cc2)C1 ZINC000012421283 524101822 /nfs/dbraw/zinc/10/18/22/524101822.db2.gz JWAPYYZYMSNBFZ-KRWDZBQOSA-N 0 0 428.558 4.014 50 30 IIEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1 ZINC000013112738 524409681 /nfs/dbraw/zinc/40/96/81/524409681.db2.gz KHBNJOPLSRLYSK-UHFFFAOYSA-N 0 0 432.553 4.331 50 30 IIEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCCc3ccccc3)S2(=O)=O)cc1 ZINC000020575697 524485919 /nfs/dbraw/zinc/48/59/19/524485919.db2.gz NFJUHNZYTPGDFF-QNGOZBTKSA-N 0 0 438.574 4.263 50 30 IIEARN COc1ccc(OC)c([C@@H]2CC(=O)NC(NC(=O)c3ccc(Oc4ccccc4)cc3)=N2)c1 ZINC000020530902 524893796 /nfs/dbraw/zinc/89/37/96/524893796.db2.gz SPRWSSDGQANHLY-NRFANRHFSA-N 0 0 445.475 4.418 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(F)cc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000013574328 525278562 /nfs/dbraw/zinc/27/85/62/525278562.db2.gz AXEHMAWZXHUYRK-FQEVSTJZSA-N 0 0 442.450 4.470 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000010013563 525384631 /nfs/dbraw/zinc/38/46/31/525384631.db2.gz WRXHMFTVGQGPPJ-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000009271633 525387863 /nfs/dbraw/zinc/38/78/63/525387863.db2.gz AWKLSSBKWNVEQY-QFIPXVFZSA-N 0 0 433.460 4.384 50 30 IIEARN Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000013623691 525680551 /nfs/dbraw/zinc/68/05/51/525680551.db2.gz PNHKAQYGMCBXIE-PGGKNCGUSA-N 0 0 437.916 4.346 50 30 IIEARN COc1cccc(/C=C2\Oc3c(cc(C[NH2+]Cc4ccncc4)c([O-])c3C)C2=O)c1OC ZINC000057312266 525765955 /nfs/dbraw/zinc/76/59/55/525765955.db2.gz FRXFUEZTTIRNGJ-MTJSOVHGSA-N 0 0 432.476 4.019 50 30 IIEARN Cc1c(NC(=O)ONC(=N)c2ccccc2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000012369843 525851733 /nfs/dbraw/zinc/85/17/33/525851733.db2.gz PLYHVSQBTFYXBU-UHFFFAOYSA-N 0 0 426.889 4.289 50 30 IIEARN Cc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002253338 525967036 /nfs/dbraw/zinc/96/70/36/525967036.db2.gz LLTOEFGYJQHSOO-MUFRIFMGSA-N 0 0 434.503 4.287 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000013132495 526023577 /nfs/dbraw/zinc/02/35/77/526023577.db2.gz TZIHDAVWVYKGQS-NRFANRHFSA-N 0 0 429.432 4.077 50 30 IIEARN COc1cccc(NC(=O)CN(C)C(=O)c2ccccc2Sc2ccccc2C#N)c1 ZINC000032966468 526174243 /nfs/dbraw/zinc/17/42/43/526174243.db2.gz VQDMKJLUUMWDJJ-UHFFFAOYSA-N 0 0 431.517 4.429 50 30 IIEARN Cc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c(C)n1-c1ccccc1 ZINC000033040557 526266600 /nfs/dbraw/zinc/26/66/00/526266600.db2.gz ALUMKGLXRWULDE-UHFFFAOYSA-N 0 0 438.535 4.096 50 30 IIEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Br)cc1 ZINC000009089036 526268860 /nfs/dbraw/zinc/26/88/60/526268860.db2.gz CCOXEUYHIKQTTB-PKOBYXMFSA-N 0 0 442.309 4.206 50 30 IIEARN O=C(OCCCCOC(=O)C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F ZINC000098008013 526417976 /nfs/dbraw/zinc/41/79/76/526417976.db2.gz YHMZBRMQGDIILT-UHFFFAOYSA-N 0 0 446.184 4.335 50 30 IIEARN N#CCCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(F)cc1 ZINC000096113644 526462033 /nfs/dbraw/zinc/46/20/33/526462033.db2.gz ORKBTNCXKAQIGL-SDXDJHTJSA-N 0 0 443.478 4.437 50 30 IIEARN N#CCCn1cc(C(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc21 ZINC000096923350 526467021 /nfs/dbraw/zinc/46/70/21/526467021.db2.gz GUJMYLAHKABXAG-UHFFFAOYSA-N 0 0 443.576 4.165 50 30 IIEARN N#C[C@H](C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ccccc2n1 ZINC000040150592 526504452 /nfs/dbraw/zinc/50/44/52/526504452.db2.gz HOWROCJUUVKKKX-QFIPXVFZSA-N 0 0 447.560 4.218 50 30 IIEARN N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1SCC(=O)N1CCOCC1 ZINC000016400126 526516715 /nfs/dbraw/zinc/51/67/15/526516715.db2.gz SCTUNDOABHXLMB-UHFFFAOYSA-N 0 0 441.862 4.243 50 30 IIEARN O=C(c1cc(F)c(F)c(F)c1F)N1CCO[C@@H](COc2cccc(C(F)(F)F)c2)C1 ZINC000022654047 526614732 /nfs/dbraw/zinc/61/47/32/526614732.db2.gz WCFXFDHZBPCMSD-GFCCVEGCSA-N 0 0 437.311 4.182 50 30 IIEARN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418675 526785678 /nfs/dbraw/zinc/78/56/78/526785678.db2.gz SPXLGRBQDIVFSE-MDZDMXLPSA-N 0 0 436.874 4.472 50 30 IIEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000035671642 526786431 /nfs/dbraw/zinc/78/64/31/526786431.db2.gz LVIBPWSADADZBM-GOSISDBHSA-N 0 0 444.944 4.326 50 30 IIEARN N=C(NOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1 ZINC000013658048 526809999 /nfs/dbraw/zinc/80/99/99/526809999.db2.gz VIKGKQJHOOOBOY-UHFFFAOYSA-N 0 0 442.319 4.387 50 30 IIEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccc(F)cc1 ZINC000020575869 527139470 /nfs/dbraw/zinc/13/94/70/527139470.db2.gz YBQHVHLFCGUGKJ-UNOMPAQXSA-N 0 0 446.500 4.190 50 30 IIEARN O=S(=O)(c1ccc(/N=C/c2ccccc2OCc2ccccc2)cc1)N1CCOCC1 ZINC000012376561 527268918 /nfs/dbraw/zinc/26/89/18/527268918.db2.gz YSMRBFLLXOIHJI-XIEYBQDHSA-N 0 0 436.533 4.037 50 30 IIEARN NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=O)N=C3Nc3ccc(F)cc3)o2)cc1 ZINC000033568221 527305692 /nfs/dbraw/zinc/30/56/92/527305692.db2.gz GNAWXWDSXLCBLK-WOJGMQOQSA-N 0 0 443.481 4.465 50 30 IIEARN Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000008743647 527428389 /nfs/dbraw/zinc/42/83/89/527428389.db2.gz GSHBFWKLINUSPM-WKULSOCRSA-N 0 0 438.466 4.118 50 30 IIEARN O=c1c(C=[NH+]CCO)c(CSc2ccc(Cl)cc2)[n-]n1-c1nc2ccccc2s1 ZINC000100466350 527449723 /nfs/dbraw/zinc/44/97/23/527449723.db2.gz JMUPXIVTOAANOA-SSDVNMTOSA-N 0 0 444.969 4.132 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Br)c2)o1 ZINC000000702726 555543617 /nfs/dbraw/zinc/54/36/17/555543617.db2.gz QJVMWKNIKZMCEU-MAUKXSAKSA-N 0 0 446.297 4.108 50 30 IIEARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(/C=N/O)c4ccccc4C3c3ccccc32)cc1 ZINC000000712099 555547516 /nfs/dbraw/zinc/54/75/16/555547516.db2.gz BLFGYNNFNVQHRM-FYKNVYQJSA-N 0 0 438.483 4.096 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000000847626 555570017 /nfs/dbraw/zinc/57/00/17/555570017.db2.gz MNAXFJBFQRHXEA-KOSHJBKYSA-N 0 0 433.504 4.238 50 30 IIEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000000979586 555592799 /nfs/dbraw/zinc/59/27/99/555592799.db2.gz WXSNTYVGZRLMNC-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001018106 555603080 /nfs/dbraw/zinc/60/30/80/555603080.db2.gz JUSOLKQQOQJNJS-UZUQRXQVSA-N 0 0 448.475 4.138 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000001063999 555617217 /nfs/dbraw/zinc/61/72/17/555617217.db2.gz OYGGDVYCWBXYPR-BXKMTCNYSA-N 0 0 433.504 4.238 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1 ZINC000001202413 555679072 /nfs/dbraw/zinc/67/90/72/555679072.db2.gz RNCSENFSUFCITN-KOSHJBKYSA-N 0 0 433.504 4.326 50 30 IIEARN COC(=O)c1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000001220241 555685722 /nfs/dbraw/zinc/68/57/22/555685722.db2.gz HHLDUIHZYGCINJ-DEOSSOPVSA-N 0 0 445.515 4.227 50 30 IIEARN COC1(OC)[C@]2(Cl)c3c(c(O)cc(-c4ccccc4)c3O)[C@@]1(Cl)C(Cl)=C2Cl ZINC000002066962 555733710 /nfs/dbraw/zinc/73/37/10/555733710.db2.gz SUOANTXAOZRWDV-HLNSBACISA-N 0 0 448.129 4.115 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002775725 555817839 /nfs/dbraw/zinc/81/78/39/555817839.db2.gz HZHBZSRXOURRTH-OAQYLSRUSA-N 0 0 442.512 4.169 50 30 IIEARN CCCCN1C(=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002870631 555849365 /nfs/dbraw/zinc/84/93/65/555849365.db2.gz UGWZANWSEXADIR-NRFANRHFSA-N 0 0 428.495 4.270 50 30 IIEARN CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002879222 555853993 /nfs/dbraw/zinc/85/39/93/555853993.db2.gz DKPIUVMDOFOWGY-UHFFFAOYSA-N 0 0 439.924 4.483 50 30 IIEARN CCOc1ccc([C@@H]2c3c(=O)[nH]c(SCC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004194188 555975128 /nfs/dbraw/zinc/97/51/28/555975128.db2.gz FVHCKCJAYWMBTR-KRWDZBQOSA-N 0 0 425.554 4.481 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)cc1 ZINC000004789043 556011876 /nfs/dbraw/zinc/01/18/76/556011876.db2.gz DLGOBMXAUMZCRT-UPKQVVFYSA-N 0 0 437.536 4.094 50 30 IIEARN COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000002786304 556138654 /nfs/dbraw/zinc/13/86/54/556138654.db2.gz QSDJNAYNFZGZFZ-ZDXRRBIGSA-N 0 0 447.491 4.322 50 30 IIEARN CCOc1c(Cl)cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000008437422 556174009 /nfs/dbraw/zinc/17/40/09/556174009.db2.gz LETGTDYUZCSRFB-LJQANCHMSA-N 0 0 439.895 4.489 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008739796 556205891 /nfs/dbraw/zinc/20/58/91/556205891.db2.gz RQOHRCQABMKTTE-QHCPKHFHSA-N 0 0 444.487 4.267 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008996190 556239994 /nfs/dbraw/zinc/23/99/94/556239994.db2.gz BQJNVCMBXBUQDC-HSZRJFAPSA-N 0 0 444.487 4.267 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009007907 556240147 /nfs/dbraw/zinc/24/01/47/556240147.db2.gz FSCMHIQVBSYGAD-HXUWFJFHSA-N 0 0 449.850 4.422 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 ZINC000009375297 556286817 /nfs/dbraw/zinc/28/68/17/556286817.db2.gz FECRVGQGAATOQG-IBGZPJMESA-N 0 0 444.325 4.372 50 30 IIEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000009560081 556299457 /nfs/dbraw/zinc/29/94/57/556299457.db2.gz HFZHNEBLNBZQDO-CJNGLKHVSA-N 0 0 441.911 4.370 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009851606 556314299 /nfs/dbraw/zinc/31/42/99/556314299.db2.gz JKOKNNQTBNRNIL-PJXFJRINSA-N 0 0 445.928 4.107 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 ZINC000013843744 556318198 /nfs/dbraw/zinc/31/81/98/556318198.db2.gz CHNFSKRPPBBMKU-BLFRMDKKSA-N 0 0 442.562 4.105 50 30 IIEARN C=CCN(C(=O)c1ccc(F)c(S(=O)(=O)N(CC)CC)c1)c1nc2ccccc2s1 ZINC000032772685 556335581 /nfs/dbraw/zinc/33/55/81/556335581.db2.gz VLYDBCHWRKOSHI-UHFFFAOYSA-N 0 0 447.557 4.299 50 30 IIEARN COCCCN(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000011055317 556481006 /nfs/dbraw/zinc/48/10/06/556481006.db2.gz BKRASQAVJAELPG-UHFFFAOYSA-N 0 0 446.878 4.458 50 30 IIEARN C=CCSC1=N/C(=C\c2cc(OC)c(OC(C)=O)cc2Br)C(=O)S1 ZINC000015017275 556486493 /nfs/dbraw/zinc/48/64/93/556486493.db2.gz PHLRDXSMLMAGAW-SDQBBNPISA-N 0 0 428.329 4.273 50 30 IIEARN O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1cccc(I)c1 ZINC000003107329 556521803 /nfs/dbraw/zinc/52/18/03/556521803.db2.gz WEQNWZWFLDXXKW-CIAFOILYSA-N 0 0 441.228 4.143 50 30 IIEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000032900391 556529176 /nfs/dbraw/zinc/52/91/76/556529176.db2.gz UZCWGQIYJLVWFD-SFHVURJKSA-N 0 0 448.872 4.379 50 30 IIEARN CC(=O)c1ccc(NC(=O)CSc2nc(N3CCCC3)c3c(c2C#N)CCCC3)cc1 ZINC000013592654 556530684 /nfs/dbraw/zinc/53/06/84/556530684.db2.gz CBPUCWOZHOXNIS-UHFFFAOYSA-N 0 0 434.565 4.366 50 30 IIEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)cc(C(F)(F)F)c3C#N)C2=O)cc1 ZINC000100587640 556549519 /nfs/dbraw/zinc/54/95/19/556549519.db2.gz KALMXZXABYXUOH-INIZCTEOSA-N 0 0 435.427 4.103 50 30 IIEARN CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1OCC(=O)Nc1ccccc1 ZINC000001148103 556574134 /nfs/dbraw/zinc/57/41/34/556574134.db2.gz SEGWSODPCLPIEI-VWLOTQADSA-N 0 0 441.487 4.058 50 30 IIEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1 ZINC000032972510 556591000 /nfs/dbraw/zinc/59/10/00/556591000.db2.gz ZPDGUYVDHMEXHZ-UHFFFAOYSA-N 0 0 446.555 4.010 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)ccc2C)c(C)n1 ZINC000032972871 556591719 /nfs/dbraw/zinc/59/17/19/556591719.db2.gz QTYPMSKSXKVEJR-UHFFFAOYSA-N 0 0 447.539 4.345 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)cc2)Nc2cc(C)ccc2OC)c(C)n1 ZINC000032973070 556592118 /nfs/dbraw/zinc/59/21/18/556592118.db2.gz XIDQVGTYUTWCBA-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973498 556594393 /nfs/dbraw/zinc/59/43/93/556594393.db2.gz CWVZBRIVPPCEDZ-UHFFFAOYSA-N 0 0 433.556 4.185 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2)cc1 ZINC000016732244 556631613 /nfs/dbraw/zinc/63/16/13/556631613.db2.gz YFBMVJKYTPNDEX-QHCPKHFHSA-N 0 0 426.472 4.425 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016732151 556631630 /nfs/dbraw/zinc/63/16/30/556631630.db2.gz SLTCOSHOWZQVKF-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648448 556639633 /nfs/dbraw/zinc/63/96/33/556639633.db2.gz BEYIFDFPCWWGHH-XDHUDOTRSA-N 0 0 441.487 4.381 50 30 IIEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc2c1OCO2 ZINC000409413523 556640705 /nfs/dbraw/zinc/64/07/05/556640705.db2.gz FVYAOHBOLDPCSA-CNQPKBAFSA-N 0 0 442.423 4.481 50 30 biogenic IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000016805565 556643352 /nfs/dbraw/zinc/64/33/52/556643352.db2.gz WTRRYXPNNFGTTD-HXUWFJFHSA-N 0 0 436.395 4.414 50 30 IIEARN CCCCCCCC[S@@](=O)[C@H]1CS(=O)(=O)C[C@@H]1[S@](=O)CCCCCCCC ZINC000100683685 556648966 /nfs/dbraw/zinc/64/89/66/556648966.db2.gz GJEMEMLEWOKQCH-HKDRDPIHSA-N 0 0 440.737 4.370 50 30 IIEARN O=c1[nH]c2cc3c(cc2cc1C=NNc1ncnc2scc(-c4ccccc4)c21)OCO3 ZINC000016975084 556651725 /nfs/dbraw/zinc/65/17/25/556651725.db2.gz WFHJZPLSFJUVRU-JQAMDZJQSA-N 0 0 441.472 4.375 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1C ZINC000017084945 556656741 /nfs/dbraw/zinc/65/67/41/556656741.db2.gz ARKAISSJGLLGSH-ZPKJPUMHSA-N 0 0 439.537 4.159 50 30 IIEARN CCCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1 ZINC000017097707 556662322 /nfs/dbraw/zinc/66/23/22/556662322.db2.gz CGNAUBWDSMBBNF-YBFXNURJSA-N 0 0 431.739 4.204 50 30 IIEARN C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\S(=O)(=O)c1ccccc1 ZINC000011859399 556664048 /nfs/dbraw/zinc/66/40/48/556664048.db2.gz CNOMGLVIFRWFCV-ZZEZOPTASA-N 0 0 435.368 4.455 50 30 IIEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000011868734 556667589 /nfs/dbraw/zinc/66/75/89/556667589.db2.gz YREKDVZOEQSQTJ-ZDLGFXPLSA-N 0 0 427.453 4.169 50 30 biogenic IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)cc1C ZINC000017138347 556669397 /nfs/dbraw/zinc/66/93/97/556669397.db2.gz VIGSULWEIBOFQF-HSZRJFAPSA-N 0 0 444.487 4.186 50 30 IIEARN COc1ccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018117431 556684180 /nfs/dbraw/zinc/68/41/80/556684180.db2.gz CWGHGLNKYGVAKD-UHFFFAOYSA-N 0 0 442.523 4.024 50 30 biogenic IIEARN C=CCO[C@@H]1CO[C@@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@@H](c2ccccc2)OC[C@@H]1OCC=C ZINC000299803747 556696411 /nfs/dbraw/zinc/69/64/11/556696411.db2.gz AOCWPOYVQKDAED-FVXAFIASSA-N 0 0 438.520 4.357 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccc(F)c1 ZINC000100951267 556699618 /nfs/dbraw/zinc/69/96/18/556699618.db2.gz IFNALJUZBPOANW-KRWDZBQOSA-N 0 0 429.517 4.362 50 30 IIEARN C=CCN1C(=O)C(=Cc2ccc(OCc3ccccc3F)c(OCC)c2)C(=O)NC1=S ZINC000096477451 556816952 /nfs/dbraw/zinc/81/69/52/556816952.db2.gz HKFPDMWXDVWUAD-ATVHPVEESA-N 0 0 440.496 4.456 50 30 IIEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019643488 556838344 /nfs/dbraw/zinc/83/83/44/556838344.db2.gz MLKQXWTZOSCKRE-RUZDIDTESA-N 0 0 445.515 4.366 50 30 IIEARN CCOc1ccc(-c2nc(CN3CCN(C(=O)NC4CCCCC4)CC3)c(C)o2)cc1 ZINC000033085254 556855392 /nfs/dbraw/zinc/85/53/92/556855392.db2.gz MLKJZHJNSXPLKD-UHFFFAOYSA-N 0 0 426.561 4.413 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019732788 556877005 /nfs/dbraw/zinc/87/70/05/556877005.db2.gz KAVZZXMSWAASDZ-UQBPGWFLSA-N 0 0 446.547 4.296 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000019770441 556912723 /nfs/dbraw/zinc/91/27/23/556912723.db2.gz JHWHQHUQKBDARZ-KSFYIVLOSA-N 0 0 425.525 4.021 50 30 biogenic IIEARN O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 ZINC000019818293 556920706 /nfs/dbraw/zinc/92/07/06/556920706.db2.gz JUQUSAUEQPLYHF-YZSQISJMSA-N 0 0 444.491 4.359 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000013941886 556975071 /nfs/dbraw/zinc/97/50/71/556975071.db2.gz VBNCTIQQMQJBPW-LWYOUWALSA-N 0 0 445.928 4.107 50 30 IIEARN O=C(c1n[nH]c2ccccc21)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NC1CCCC1 ZINC000097087108 556983239 /nfs/dbraw/zinc/98/32/39/556983239.db2.gz BYPPVBULENDLIK-VWLOTQADSA-N 0 0 428.540 4.416 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000097105051 556987653 /nfs/dbraw/zinc/98/76/53/556987653.db2.gz IAAJFUAPGKSYDE-YADARESESA-N 0 0 440.492 4.040 50 30 IIEARN CCCCCCCCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OCCOC)cc1 ZINC000097981681 556999107 /nfs/dbraw/zinc/99/91/07/556999107.db2.gz FHPBAMPUICGZIM-NRFANRHFSA-N 0 0 434.602 4.408 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)c(C)c2)ccc1C ZINC000046127395 557038724 /nfs/dbraw/zinc/03/87/24/557038724.db2.gz CTKGXOKUFGWLSQ-UHFFFAOYSA-N 0 0 429.524 4.363 50 30 IIEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)cc1 ZINC000046128131 557039071 /nfs/dbraw/zinc/03/90/71/557039071.db2.gz DIQKSZJEBKWREC-UHFFFAOYSA-N 0 0 440.862 4.059 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2Cl)ccc1C ZINC000046131983 557040087 /nfs/dbraw/zinc/04/00/87/557040087.db2.gz HBZOPVXLQYLTTL-GOSISDBHSA-N 0 0 442.947 4.292 50 30 IIEARN N#CCCN(CCC#N)C(=O)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000011457260 557150864 /nfs/dbraw/zinc/15/08/64/557150864.db2.gz XEMKUFYLBURSFM-UHFFFAOYSA-N 0 0 446.894 4.368 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000009861172 557152258 /nfs/dbraw/zinc/15/22/58/557152258.db2.gz LMFSXHNZISUQHJ-HSZRJFAPSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 ZINC000100822173 557188439 /nfs/dbraw/zinc/18/84/39/557188439.db2.gz CYFKYFHDEUCVTI-ROMGYVFFSA-N 0 0 432.501 4.374 50 30 IIEARN Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1C[C@@H](c1ccccc1)[NH+](C)C ZINC000033377920 557217973 /nfs/dbraw/zinc/21/79/73/557217973.db2.gz CKBZLYCBSLDIOK-QHCPKHFHSA-N 0 0 439.581 4.410 50 30 IIEARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466888 557218906 /nfs/dbraw/zinc/21/89/06/557218906.db2.gz BNCGDPZMQJIRKA-ZQRXGZGKSA-N 0 0 428.510 4.345 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000018195219 557247674 /nfs/dbraw/zinc/24/76/74/557247674.db2.gz PBYDCXRRYRNRAN-FQEVSTJZSA-N 0 0 429.476 4.095 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)cc1OC)C1=C(CCCC1=O)N2 ZINC000018197189 557248650 /nfs/dbraw/zinc/24/86/50/557248650.db2.gz ARXCCPMHJQKNBP-HSZRJFAPSA-N 0 0 425.481 4.294 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)s2)cc1OC ZINC000018200521 557249070 /nfs/dbraw/zinc/24/90/70/557249070.db2.gz HFNCOBYXLHFOAT-ZUOKHONESA-N 0 0 437.521 4.461 50 30 IIEARN N#CC(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000018198330 557250059 /nfs/dbraw/zinc/25/00/59/557250059.db2.gz VUQJHJWVTPGUFS-GOTSBHOMSA-N 0 0 438.443 4.023 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000101288277 557268659 /nfs/dbraw/zinc/26/86/59/557268659.db2.gz XRHYZTJVWROICB-HOGKFDNTSA-N 0 0 430.460 4.483 50 30 IIEARN CCCCCCCCC(=O)Nc1ccc2nc3c(nc2c1)[nH]c(=O)n(CCCC)c3=O ZINC000101321606 557273460 /nfs/dbraw/zinc/27/34/60/557273460.db2.gz GKCFHKXEJBCYLT-UHFFFAOYSA-N 0 0 425.533 4.122 50 30 IIEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 ZINC000100822154 557276618 /nfs/dbraw/zinc/27/66/18/557276618.db2.gz OWPPGNVZRGAQOY-ROMGYVFFSA-N 0 0 432.501 4.374 50 30 IIEARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/O)c3ccccc32)cc1 ZINC000101985639 557297667 /nfs/dbraw/zinc/29/76/67/557297667.db2.gz BLFGYNNFNVQHRM-CGLYZJLBSA-N 0 0 438.483 4.096 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 ZINC000014076981 557299354 /nfs/dbraw/zinc/29/93/54/557299354.db2.gz QIUDLZOPISEQDM-LJQANCHMSA-N 0 0 442.581 4.087 50 30 IIEARN Cc1cccn2c(=O)c(/C=N/c3ccc([N+](=O)[O-])cc3)c(Nc3ccc([N+](=O)[O-])cc3)nc12 ZINC000102586209 557304011 /nfs/dbraw/zinc/30/40/11/557304011.db2.gz SDKKSLGHFUKSLL-YDZHTSKRSA-N 0 0 444.407 4.314 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1cccs1 ZINC000002859446 557313427 /nfs/dbraw/zinc/31/34/27/557313427.db2.gz UZEIZTATHGADJM-CQSZACIVSA-N 0 0 442.566 4.000 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000102504320 557339329 /nfs/dbraw/zinc/33/93/29/557339329.db2.gz UCBDHJCTLRHBNK-ZHHPLPSFSA-N 0 0 428.488 4.329 50 30 IIEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102534084 557344172 /nfs/dbraw/zinc/34/41/72/557344172.db2.gz HPFZKBRSUUSLRX-ZHHPLPSFSA-N 0 0 445.519 4.184 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102527250 557353801 /nfs/dbraw/zinc/35/38/01/557353801.db2.gz DCBCXDKFTUBPKJ-MOBKVPTQSA-N 0 0 437.536 4.369 50 30 IIEARN COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102727124 557370024 /nfs/dbraw/zinc/37/00/24/557370024.db2.gz ZGBFPKRIQKLDFO-HOGKFDNTSA-N 0 0 437.536 4.369 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000102735428 557372877 /nfs/dbraw/zinc/37/28/77/557372877.db2.gz YNSGBVVNGOBZJT-FIMCBBJJSA-N 0 0 426.472 4.027 50 30 IIEARN COc1ccc(OCCN2CCN(C(=O)c3ccccc3-c3ccccc3C#N)CC2)cc1 ZINC000023907709 557384756 /nfs/dbraw/zinc/38/47/56/557384756.db2.gz SMXZZTFTLUJSOC-UHFFFAOYSA-N 0 0 441.531 4.071 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102863529 557403731 /nfs/dbraw/zinc/40/37/31/557403731.db2.gz FKMQZKBJSAGQST-HOGKFDNTSA-N 0 0 433.460 4.227 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C ZINC000102925844 557409618 /nfs/dbraw/zinc/40/96/18/557409618.db2.gz RVNJFIUOAZTBGE-MOBKVPTQSA-N 0 0 432.451 4.160 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000102886987 557409679 /nfs/dbraw/zinc/40/96/79/557409679.db2.gz INCXTEPWHSPUDU-ZHHPLPSFSA-N 0 0 445.446 4.219 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102896932 557411187 /nfs/dbraw/zinc/41/11/87/557411187.db2.gz TVIBJXIREGQVQO-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2[C@H]1c1ccc(C)cc1C ZINC000103403742 557435740 /nfs/dbraw/zinc/43/57/40/557435740.db2.gz WEXOAISBARSTMJ-QFIPXVFZSA-N 0 0 439.581 4.476 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104128729 557450960 /nfs/dbraw/zinc/45/09/60/557450960.db2.gz WUMHETUVXCHIHB-JBCNATCCSA-N 0 0 432.407 4.356 50 30 IIEARN N#Cc1c(SCC(=O)Nc2ccccc2)nsc1SCC(=O)Nc1ccccc1 ZINC000002346923 562927082 /nfs/dbraw/zinc/92/70/82/562927082.db2.gz QYNJYFBJDDPFNK-UHFFFAOYSA-N 0 0 440.575 4.476 50 30 aggregator IIEARN CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002622532 562928578 /nfs/dbraw/zinc/92/85/78/562928578.db2.gz DJZQBWZHHXHARC-UHFFFAOYSA-N 0 0 443.887 4.428 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000004092708 562941661 /nfs/dbraw/zinc/94/16/61/562941661.db2.gz RDPICVSSYFDXPZ-JOCHJYFZSA-N 0 0 430.460 4.326 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009124708 562967434 /nfs/dbraw/zinc/96/74/34/562967434.db2.gz LWSSPIADDXKRPP-CMJOXMDJSA-N 0 0 444.462 4.323 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21 ZINC000086057024 568642148 /nfs/dbraw/zinc/64/21/48/568642148.db2.gz XJVVQOYMDJHCRL-SFHVURJKSA-N 0 0 433.533 4.410 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccc(C)o3)c2c1=O ZINC000000947687 568643590 /nfs/dbraw/zinc/64/35/90/568643590.db2.gz QMBDWGWDEREOPA-UHFFFAOYSA-N 0 0 429.567 4.317 50 30 IIEARN NC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000001004316 568651028 /nfs/dbraw/zinc/65/10/28/568651028.db2.gz QGZOFHLGWFICIW-BNUIPMERSA-N 0 0 429.501 4.359 50 30 IIEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1 ZINC000001009851 568651495 /nfs/dbraw/zinc/65/14/95/568651495.db2.gz JFEQOZACUPXMIX-OAQYLSRUSA-N 0 0 429.501 4.443 50 30 IIEARN COC(=O)c1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)cc1 ZINC000001153926 568663309 /nfs/dbraw/zinc/66/33/09/568663309.db2.gz ZLSYBXMQOFDIFT-BRJLIKDPSA-N 0 0 433.489 4.266 50 30 IIEARN CCOC(=O)C1=C(N)N(c2ccccc2[N+](=O)[O-])C2=C(C(=O)CCC2)[C@@H]1c1ccsc1 ZINC000015218259 568732818 /nfs/dbraw/zinc/73/28/18/568732818.db2.gz BKNZPYRKYYROCM-SFHVURJKSA-N 0 0 439.493 4.001 50 30 IIEARN Cc1cc(SCC(=O)OCC(=O)Nc2ccccc2C#N)c(C)cc1Br ZINC000003287539 568745199 /nfs/dbraw/zinc/74/51/99/568745199.db2.gz AFFCHSYXKQSOLT-UHFFFAOYSA-N 0 0 433.327 4.212 50 30 IIEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc(OC)c1O ZINC000263585352 568759036 /nfs/dbraw/zinc/75/90/36/568759036.db2.gz HRWUCBPYVWTHLA-SOFYTKRASA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1cc(/C=C2\Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C2=O)cc(OC)c1OC ZINC000263586442 568759494 /nfs/dbraw/zinc/75/94/94/568759494.db2.gz UMWOSBYWHWKIIZ-QJVAEYLJSA-N 0 0 448.427 4.363 50 30 biogenic IIEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000001248759 568774871 /nfs/dbraw/zinc/77/48/71/568774871.db2.gz ZHMSWFVKKJYJQB-JEBJBBSMSA-N 0 0 445.928 4.107 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1nncc(-c2ccccc2)n1 ZINC000015670287 568802133 /nfs/dbraw/zinc/80/21/33/568802133.db2.gz SOYJCWODKDSULY-LJQANCHMSA-N 0 0 438.491 4.072 50 30 IIEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000004008747 568803684 /nfs/dbraw/zinc/80/36/84/568803684.db2.gz FRIIQROATIRGLM-QFIPXVFZSA-N 0 0 432.455 4.036 50 30 IIEARN COc1ccc(C(=O)N=C(Nc2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000015729107 568813242 /nfs/dbraw/zinc/81/32/42/568813242.db2.gz ACCJCVITQZBCLQ-UHFFFAOYSA-N 0 0 446.526 4.260 50 30 IIEARN C=CCOc1ccc(C(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C(C)C)cc1 ZINC000010537221 568820034 /nfs/dbraw/zinc/82/00/34/568820034.db2.gz RFKHIKXGSFYNMG-UHFFFAOYSA-N 0 0 437.496 4.369 50 30 IIEARN C=C(Cl)CSc1nnc(CCNC(=O)C2CCCCC2)n1-c1ccc(OC)cc1 ZINC000011787059 568820809 /nfs/dbraw/zinc/82/08/09/568820809.db2.gz CIFDIDKGXFUQJI-UHFFFAOYSA-N 0 0 434.993 4.360 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 ZINC000012062144 568821343 /nfs/dbraw/zinc/82/13/43/568821343.db2.gz FDLWVFRUZDMWAP-HXUWFJFHSA-N 0 0 428.536 4.066 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014083087 568824791 /nfs/dbraw/zinc/82/47/91/568824791.db2.gz HGKQDFYAYQIMAT-QRWLVFNGSA-N 0 0 437.521 4.349 50 30 IIEARN COc1cc(Br)c(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000001496893 568827881 /nfs/dbraw/zinc/82/78/81/568827881.db2.gz BOXASUSYNDWSTN-UUYOSTAYSA-N 0 0 430.302 4.015 50 30 IIEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000016732053 568830125 /nfs/dbraw/zinc/83/01/25/568830125.db2.gz PIKMNWPZGOMHRH-PDGQHHTCSA-N 0 0 448.573 4.002 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCC3 ZINC000000628517 568831980 /nfs/dbraw/zinc/83/19/80/568831980.db2.gz CMYSUKTYUUGISO-UHFFFAOYSA-N 0 0 425.579 4.480 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccc2ccccc2n1 ZINC000001049031 568832968 /nfs/dbraw/zinc/83/29/68/568832968.db2.gz ASLJZALRPNDJIP-UHFFFAOYSA-N 0 0 446.492 4.318 50 30 IIEARN C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C/I)COC(C)(C)O1 ZINC000039144360 568842926 /nfs/dbraw/zinc/84/29/26/568842926.db2.gz QBTXQAPHNNGNGP-LELNBSJKSA-N 0 0 430.282 4.237 50 30 IIEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006143658 568845838 /nfs/dbraw/zinc/84/58/38/568845838.db2.gz CEEFQBANKRLOQP-INIZCTEOSA-N 0 0 440.525 4.381 50 30 IIEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006149725 568846932 /nfs/dbraw/zinc/84/69/32/568846932.db2.gz AMXVOGCPYPAVCB-NRFANRHFSA-N 0 0 425.481 4.091 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c(OC)cc2OC)C1=O ZINC000006173519 568850921 /nfs/dbraw/zinc/85/09/21/568850921.db2.gz UWERPTDULRJIFH-UNOMPAQXSA-N 0 0 441.505 4.256 50 30 IIEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CN2CCC([C@H](O)c3ccccc3)CC2)c1C#N ZINC000026120232 568852485 /nfs/dbraw/zinc/85/24/85/568852485.db2.gz CRNOHMFKNHAJFM-RUZDIDTESA-N 0 0 434.584 4.476 50 30 IIEARN C=CCc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC ZINC000024230657 568860643 /nfs/dbraw/zinc/86/06/43/568860643.db2.gz PPKIQHNWPQNLEV-UHFFFAOYSA-N 0 0 448.485 4.409 50 30 IIEARN CC1(C)C=C(CN2CCOCC2)c2cc(F)cc3c2N1C(=O)/C3=N/c1ccc(Cl)cc1 ZINC000575473167 568873121 /nfs/dbraw/zinc/87/31/21/568873121.db2.gz KMYQOLIYEOEHMJ-SZXQPVLSSA-N 0 0 439.918 4.454 50 30 IIEARN CCOc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000035500539 568886607 /nfs/dbraw/zinc/88/66/07/568886607.db2.gz LMQZOBUEBANCSL-UHFFFAOYSA-N 0 0 438.597 4.048 50 30 IIEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000064473909 568930070 /nfs/dbraw/zinc/93/00/70/568930070.db2.gz LSCHJXVSPMLXSL-UHFFFAOYSA-N 0 0 428.492 4.041 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)COC(=O)c2cc3ccccc3[nH]2)c1C#N ZINC000016666369 568931663 /nfs/dbraw/zinc/93/16/63/568931663.db2.gz PUAUREJFXXEBQZ-UHFFFAOYSA-N 0 0 444.466 4.441 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cnoc2C)ccc1Cl ZINC000089545073 568936970 /nfs/dbraw/zinc/93/69/70/568936970.db2.gz CBACFXGGARILOK-UHFFFAOYSA-N 0 0 431.901 4.270 50 30 IIEARN COc1cc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)ccc1OC(C)C ZINC000036006889 568942015 /nfs/dbraw/zinc/94/20/15/568942015.db2.gz ZZKAOIBBAKYKHH-SDHSZQHLSA-N 0 0 427.504 4.473 50 30 IIEARN COc1ccc(NC2=CC(=O)[C@@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)[C@H](C)C2)cc1 ZINC000524729885 569125902 /nfs/dbraw/zinc/12/59/02/569125902.db2.gz NDLGCWCIJSGFKB-SPSFWMDKSA-N 0 0 443.883 4.285 50 30 biogenic IIEARN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC4CCCCC4)o3)cc2)CC1 ZINC000036627820 569126309 /nfs/dbraw/zinc/12/63/09/569126309.db2.gz BZSDKPVEFWMMBE-UHFFFAOYSA-N 0 0 428.558 4.378 50 30 IIEARN C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000037176488 569140608 /nfs/dbraw/zinc/14/06/08/569140608.db2.gz NTJZWNVMGYJLCT-AWEZNQCLSA-N 0 0 438.438 4.434 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cc(OC)ccc1OC ZINC000170619958 569147519 /nfs/dbraw/zinc/14/75/19/569147519.db2.gz OUOOMVUXUAAODH-GBXCKJPGSA-N 0 0 440.492 4.040 50 30 IIEARN N#CCn1c(CNc2ccc3c(c2)OCCO3)nc2scc(-c3ccccc3)c2c1=O ZINC000009908823 569150498 /nfs/dbraw/zinc/15/04/98/569150498.db2.gz KGHGGRCGYZRLQB-UHFFFAOYSA-N 0 0 430.489 4.032 50 30 IIEARN CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000089662133 569160941 /nfs/dbraw/zinc/16/09/41/569160941.db2.gz NLFRZRXEHVELJU-WOJBJXKFSA-N 0 0 437.544 4.362 50 30 IIEARN CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)c(Cl)c2)c1 ZINC000014686268 569162119 /nfs/dbraw/zinc/16/21/19/569162119.db2.gz RTSMATBGRZFAIC-UHFFFAOYSA-N 0 0 425.897 4.289 50 30 IIEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NCc1ccccc1Cl ZINC000016890303 569165511 /nfs/dbraw/zinc/16/55/11/569165511.db2.gz YFRRQRQJBGVFIF-UHFFFAOYSA-N 0 0 438.940 4.126 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000017017170 569170738 /nfs/dbraw/zinc/17/07/38/569170738.db2.gz LXBKHHZWKBWMCD-HXUWFJFHSA-N 0 0 431.452 4.492 50 30 IIEARN Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000017050642 569171741 /nfs/dbraw/zinc/17/17/41/569171741.db2.gz PCOFBNJXTCVTNW-GOSISDBHSA-N 0 0 431.945 4.092 50 30 IIEARN COc1cccc(C=NNS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1 ZINC000252626651 569203404 /nfs/dbraw/zinc/20/34/04/569203404.db2.gz RCRPVXFRTIGNPY-UHFFFAOYSA-N 0 0 430.913 4.240 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1cc(C)cc(C)c1 ZINC000252677579 569210519 /nfs/dbraw/zinc/21/05/19/569210519.db2.gz ZEWDGHVOOGFBNP-UHFFFAOYSA-N 0 0 439.519 4.069 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1O ZINC000253405305 569265284 /nfs/dbraw/zinc/26/52/84/569265284.db2.gz IFNHWSZHBPHSEX-QREGZJMFSA-N 0 0 430.412 4.164 50 30 biogenic IIEARN O=C1c2ccccc2C(=O)C(Nc2cccc(OS(=O)(=O)c3ccccc3)c2)=C1Cl ZINC000002339448 569275024 /nfs/dbraw/zinc/27/50/24/569275024.db2.gz JOQTUUAQKZEKSV-UHFFFAOYSA-N 0 0 439.876 4.396 50 30 IIEARN CCOc1cc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)cc(OCC)c1OCC ZINC000000679804 569284872 /nfs/dbraw/zinc/28/48/72/569284872.db2.gz LHGVBYHVKVCNMI-UHFFFAOYSA-N 0 0 445.541 4.078 50 30 IIEARN COC(=O)[C@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1cccc(Cl)c1 ZINC000008925768 569292455 /nfs/dbraw/zinc/29/24/55/569292455.db2.gz VFRAWMJCEOIWQR-QPCOYWRUSA-N 0 0 429.687 4.121 50 30 IIEARN Cc1ccc(N2C(=O)[C@](NC(=O)c3ccco3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002386103 569294364 /nfs/dbraw/zinc/29/43/64/569294364.db2.gz OPVLGELHLQMFJL-QFIPXVFZSA-N 0 0 446.425 4.309 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)c3ccc(C#N)cc3)n2CC(C)C)cc1OC ZINC000009328208 569295556 /nfs/dbraw/zinc/29/55/56/569295556.db2.gz YLXRNHIWFIDQQV-UHFFFAOYSA-N 0 0 436.537 4.465 50 30 IIEARN CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000009699216 569297863 /nfs/dbraw/zinc/29/78/63/569297863.db2.gz VBSALCCWOLTBSX-QGZVFWFLSA-N 0 0 447.564 4.272 50 30 IIEARN COC(=O)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)cc1 ZINC000002417497 569301517 /nfs/dbraw/zinc/30/15/17/569301517.db2.gz HSALCVFISCQIPA-FMCGGJTJSA-N 0 0 432.403 4.490 50 30 IIEARN CCOC(=O)COc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N ZINC000068752404 569304067 /nfs/dbraw/zinc/30/40/67/569304067.db2.gz MNBKBICWRGWEFC-UHFFFAOYSA-N 0 0 429.192 4.343 50 30 IIEARN Cc1cccc(Br)c1C(=O)Nc1cccc(C(=O)N2CCC[C@H](CO)C2)c1 ZINC000328596399 569317849 /nfs/dbraw/zinc/31/78/49/569317849.db2.gz NFPCTGYIEDGOKU-HNNXBMFYSA-N 0 0 431.330 4.238 50 30 IIEARN CCCCC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000019706426 569326902 /nfs/dbraw/zinc/32/69/02/569326902.db2.gz SWYDHKQHVKSUKE-UHFFFAOYSA-N 0 0 446.595 4.234 50 30 IIEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OCC)cc1OC ZINC000079189181 569327979 /nfs/dbraw/zinc/32/79/79/569327979.db2.gz XWTKNCJWGBWCGN-NFBKMPQASA-N 0 0 436.460 4.213 50 30 biogenic IIEARN COc1cccc(C(=O)Cc2nc3ccc(C(=O)Nc4cccc(C)c4)cc3[nH]c2=O)c1 ZINC000020156554 569353749 /nfs/dbraw/zinc/35/37/49/569353749.db2.gz HHCQNULFQQWPSO-HMAPJEAMSA-N 0 0 427.460 4.387 50 30 IIEARN Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)n1 ZINC000020440702 569365626 /nfs/dbraw/zinc/36/56/26/569365626.db2.gz BEOJJMVHFPELKG-UHFFFAOYSA-N 0 0 435.578 4.007 50 30 IIEARN COc1ccc(CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@H]2CCCC[C@H]2C)cc1OC ZINC000095459302 569369317 /nfs/dbraw/zinc/36/93/17/569369317.db2.gz KOPVFCQQJFXMDC-NQIIRXRSSA-N 0 0 436.556 4.014 50 30 IIEARN Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1cccs1 ZINC000095939064 569375260 /nfs/dbraw/zinc/37/52/60/569375260.db2.gz CVABDYTYHURIGC-UHFFFAOYSA-N 0 0 432.593 4.087 50 30 IIEARN C=CCn1c(SCc2ccccc2C(=O)N2CCN(C)CC2)nnc1-c1ccc(C)cc1 ZINC000096292100 569391263 /nfs/dbraw/zinc/39/12/63/569391263.db2.gz TXEBFPOQAVAQHS-UHFFFAOYSA-N 0 0 447.608 4.119 50 30 IIEARN CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000096324513 569395998 /nfs/dbraw/zinc/39/59/98/569395998.db2.gz ZJXRVPMWPURQNU-UHFFFAOYSA-N 0 0 433.537 4.005 50 30 IIEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000002617178 569410245 /nfs/dbraw/zinc/41/02/45/569410245.db2.gz YLCNPAQIQJJAJG-UHFFFAOYSA-N 0 0 439.777 4.006 50 30 IIEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000230037859 569418303 /nfs/dbraw/zinc/41/83/03/569418303.db2.gz KYALBPLGYULVJR-BDTNDASRSA-N 0 0 429.863 4.263 50 30 IIEARN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@H](C)C2 ZINC000003309376 569445353 /nfs/dbraw/zinc/44/53/53/569445353.db2.gz FCEBQXFTZDQRAQ-KBPBESRZSA-N 0 0 440.521 4.105 50 30 IIEARN N#Cc1ccc(N2CCC(C(=O)N(Cc3ccccn3)c3ccc(Cl)cc3)CC2)nc1 ZINC000058023329 569445409 /nfs/dbraw/zinc/44/54/09/569445409.db2.gz KJBXTISJDBTICB-UHFFFAOYSA-N 0 0 431.927 4.451 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2sc(C)c(C)c2c1=O ZINC000003408561 569449992 /nfs/dbraw/zinc/44/99/92/569449992.db2.gz OLJRJFVQLKBJAG-UHFFFAOYSA-N 0 0 425.579 4.480 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nccs2)c1 ZINC000003608183 569454930 /nfs/dbraw/zinc/45/49/30/569454930.db2.gz BVUVGWUBQVXFIQ-UHFFFAOYSA-N 0 0 433.942 4.430 50 30 IIEARN C#CCN1c2cccc(Cl)c2[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(C)c(C)c2)C1=O ZINC000032102597 569460162 /nfs/dbraw/zinc/46/01/62/569460162.db2.gz MEMWPNAHGRCYMF-DEOSSOPVSA-N 0 0 430.895 4.400 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000008837823 569478216 /nfs/dbraw/zinc/47/82/16/569478216.db2.gz LPVYQBNMLKGFOM-QFIPXVFZSA-N 0 0 449.459 4.171 50 30 IIEARN CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)n1 ZINC000040040122 569483379 /nfs/dbraw/zinc/48/33/79/569483379.db2.gz UCCOMCTUOYIXQR-MRXNPFEDSA-N 0 0 438.553 4.240 50 30 IIEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000008951439 569489832 /nfs/dbraw/zinc/48/98/32/569489832.db2.gz ZUTGPWPIPLEPLX-MNUWJXFPSA-N 0 0 432.974 4.452 50 30 IIEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000008951440 569489908 /nfs/dbraw/zinc/48/99/08/569489908.db2.gz SZZBFHXXLAKSML-RSZPVBOMSA-N 0 0 436.603 4.201 50 30 IIEARN COc1ccccc1O[C@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]1c1cccc(C#N)c1 ZINC000040157692 569494396 /nfs/dbraw/zinc/49/43/96/569494396.db2.gz NHFNFBMTFRNHAG-LOSJGSFVSA-N 0 0 427.504 4.164 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009069844 569500087 /nfs/dbraw/zinc/50/00/87/569500087.db2.gz KVGGXZVGLQJFAS-QHCPKHFHSA-N 0 0 444.487 4.353 50 30 IIEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009069993 569500132 /nfs/dbraw/zinc/50/01/32/569500132.db2.gz IYILGSADTUQRPW-JBCNATCCSA-N 0 0 442.943 4.111 50 30 IIEARN N#CCn1c(CSc2nc3c(n2-c2ccccc2)CCCC3)nc2ccccc2c1=O ZINC000009154053 569508168 /nfs/dbraw/zinc/50/81/68/569508168.db2.gz XYBBJMQMKYJVPZ-UHFFFAOYSA-N 0 0 427.533 4.277 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009233561 569513860 /nfs/dbraw/zinc/51/38/60/569513860.db2.gz JAMMAKZKGCTTMK-LJQANCHMSA-N 0 0 436.489 4.257 50 30 IIEARN COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)[C@H](C#N)c1ccccn1 ZINC000009283004 569518805 /nfs/dbraw/zinc/51/88/05/569518805.db2.gz HTCDOZAECKEFBQ-MRXNPFEDSA-N 0 0 431.835 4.034 50 30 IIEARN COc1ccc(OC)c(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c1 ZINC000009285062 569519175 /nfs/dbraw/zinc/51/91/75/569519175.db2.gz VIONCFWZLJHVIV-UHFFFAOYSA-N 0 0 432.505 4.416 50 30 IIEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1ccccc1Br ZINC000009291448 569519905 /nfs/dbraw/zinc/51/99/05/569519905.db2.gz FIAXKPRSMGXVAV-RGVLZGJSSA-N 0 0 425.315 4.269 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000009312731 569521950 /nfs/dbraw/zinc/52/19/50/569521950.db2.gz CZTOUKJMMVXJQF-WAIKUNEKSA-N 0 0 426.472 4.184 50 30 IIEARN C=CCOc1c(Br)cc(CN=Nc2nc(C)cc(COC)c2C#N)cc1OC ZINC000009355020 569525164 /nfs/dbraw/zinc/52/51/64/569525164.db2.gz YJIFMSDQYRNFAE-FOKLQQMPSA-N 0 0 445.317 4.190 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000009356557 569525528 /nfs/dbraw/zinc/52/55/28/569525528.db2.gz SOLKKZUCSLAJGB-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000009357970 569525616 /nfs/dbraw/zinc/52/56/16/569525616.db2.gz SUTYGTNTGKKHRP-OAQYLSRUSA-N 0 0 427.472 4.085 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009358554 569525703 /nfs/dbraw/zinc/52/57/03/569525703.db2.gz SQYDMUYMADYMGX-CTNGQTDRSA-N 0 0 440.927 4.163 50 30 IIEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)no1 ZINC000009359045 569525709 /nfs/dbraw/zinc/52/57/09/569525709.db2.gz CGRWNSYCMYDWMU-FQEVSTJZSA-N 0 0 437.883 4.485 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)C1 ZINC000009367592 569526520 /nfs/dbraw/zinc/52/65/20/569526520.db2.gz SCQPIHUOOMHNIW-HUUCEWRRSA-N 0 0 443.594 4.027 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000009454171 569536666 /nfs/dbraw/zinc/53/66/66/569536666.db2.gz PGXCIDVZZSCENY-QHCPKHFHSA-N 0 0 445.446 4.375 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000009460850 569536918 /nfs/dbraw/zinc/53/69/18/569536918.db2.gz MEWZUMFMSUUHEX-FQEVSTJZSA-N 0 0 434.448 4.092 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)o2)cc1OC ZINC000009466520 569538201 /nfs/dbraw/zinc/53/82/01/569538201.db2.gz OYXVYXQXBIPGFL-UHFFFAOYSA-N 0 0 430.873 4.010 50 30 IIEARN N#Cc1ccsc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000009582986 569549246 /nfs/dbraw/zinc/54/92/46/569549246.db2.gz AXEBIVFDEJSBLV-UHFFFAOYSA-N 0 0 446.463 4.407 50 30 IIEARN CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000009591873 569550214 /nfs/dbraw/zinc/55/02/14/569550214.db2.gz GJUIMBRANATRBS-UHFFFAOYSA-N 0 0 440.452 4.426 50 30 IIEARN C[C@H](Sc1nnnn1-c1cccc(F)c1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727992 569564131 /nfs/dbraw/zinc/56/41/31/569564131.db2.gz ARCAOGBRFXKOBP-LBPRGKRZSA-N 0 0 442.545 4.123 50 30 IIEARN C=CCn1c(=O)c2ccccc2nc1SCc1cc2c(cc1Br)OCCO2 ZINC000010092972 569577702 /nfs/dbraw/zinc/57/77/02/569577702.db2.gz OBYFDZODYGNAKG-UHFFFAOYSA-N 0 0 445.338 4.409 50 30 IIEARN N#Cc1ccc(Cc2cnc(NC(=O)c3cc4c(c(Br)c3)OCO4)s2)cc1 ZINC000195619087 569588125 /nfs/dbraw/zinc/58/81/25/569588125.db2.gz FMDLXIWKZVOAIP-UHFFFAOYSA-N 0 0 442.294 4.349 50 30 IIEARN CCCCCCCCCCCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C ZINC000100700152 569588170 /nfs/dbraw/zinc/58/81/70/569588170.db2.gz DMODUNMJRIQMEF-UHFFFAOYSA-N 0 0 449.640 4.309 50 30 IIEARN Cc1sc2nc(CN3CCCC3)nc(N3CCN(Cc4ccc(C#N)cc4)CC3)c2c1C ZINC000008727513 132292283 /nfs/dbraw/zinc/29/22/83/132292283.db2.gz AVYIGPLBJXCRMF-UHFFFAOYSA-N 0 0 446.624 4.098 50 30 IIEARN CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 ZINC000009010437 132300668 /nfs/dbraw/zinc/30/06/68/132300668.db2.gz GFBPJCYLSTWOEN-UHFFFAOYSA-N 0 0 428.895 4.052 50 30 IIEARN C#CCOc1ccc(/C=C2\C(C)=NN(c3ccc(C(=O)OC(C)C)cc3)C2=O)cc1OCC ZINC000008722488 518321026 /nfs/dbraw/zinc/32/10/26/518321026.db2.gz DVBOLDLPAUFMDF-PXLXIMEGSA-N 0 0 446.503 4.469 50 30 IIEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)c1 ZINC000064798703 518331427 /nfs/dbraw/zinc/33/14/27/518331427.db2.gz IRBVUSGBBKAVKG-IBGZPJMESA-N 0 0 437.542 4.375 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000014095566 518584696 /nfs/dbraw/zinc/58/46/96/518584696.db2.gz FMYGMTYPGHIIBN-OAHLLOKOSA-N 0 0 426.314 4.474 50 30 IIEARN C=CCN(C(=O)C1CCN(C(=O)c2ccncc2)CC1)c1nc(-c2ccccc2)cs1 ZINC000040058873 518730612 /nfs/dbraw/zinc/73/06/12/518730612.db2.gz LJQGVRNMCMBWOM-UHFFFAOYSA-N 0 0 432.549 4.277 50 30 IIEARN C=CCN(C(=O)c1ccccc1Cl)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025738 518740533 /nfs/dbraw/zinc/74/05/33/518740533.db2.gz GPGRJPOQDQGMGR-MRXNPFEDSA-N 0 0 430.932 4.464 50 30 IIEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)[C@H](CCC)C(=O)OCC ZINC000035844942 518744384 /nfs/dbraw/zinc/74/43/84/518744384.db2.gz MOHNHRPEUZISHP-XMMPIXPASA-N 0 0 440.584 4.379 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)C(C)C ZINC000036121790 518748974 /nfs/dbraw/zinc/74/89/74/518748974.db2.gz MZQRDECVYQDLFL-FQEVSTJZSA-N 0 0 430.545 4.063 50 30 IIEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)c(F)c1)C(=O)C1CC1 ZINC000036052177 518758897 /nfs/dbraw/zinc/75/88/97/518758897.db2.gz BVNXAENOCAUHKC-UHFFFAOYSA-N 0 0 432.499 4.350 50 30 IIEARN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OC[C@H]2CCCO2)c1 ZINC000021838688 518810693 /nfs/dbraw/zinc/81/06/93/518810693.db2.gz SUXPTFYRPPIOEN-LJQANCHMSA-N 0 0 435.929 4.057 50 30 IIEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2C1=O ZINC000012816686 518851697 /nfs/dbraw/zinc/85/16/97/518851697.db2.gz PLNVLEZNUIQPCV-UHFFFAOYSA-N 0 0 425.416 4.123 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3cc(C)cc(C)c3)cc2)CC1 ZINC000065315445 518884949 /nfs/dbraw/zinc/88/49/49/518884949.db2.gz IMGIKUPVFDKLRE-UHFFFAOYSA-N 0 0 449.555 4.494 50 30 IIEARN CC(C)(C)SCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000012872838 518905539 /nfs/dbraw/zinc/90/55/39/518905539.db2.gz FOCRXWDRYSGWEY-ZDNLTBNJSA-N 0 0 432.626 4.097 50 30 biogenic IIEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2 ZINC000037604105 518926417 /nfs/dbraw/zinc/92/64/17/518926417.db2.gz ISPINVVGEVRQMF-BJKOFHAPSA-N 0 0 438.543 4.415 50 30 IIEARN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000049574889 518941956 /nfs/dbraw/zinc/94/19/56/518941956.db2.gz WCIMRGACESMXNX-FQEVSTJZSA-N 0 0 441.531 4.247 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1cccc(Br)c1 ZINC000002463574 518968838 /nfs/dbraw/zinc/96/88/38/518968838.db2.gz UNKXAEHZOKSKFE-HOCLYGCPSA-N 0 0 435.343 4.217 50 30 IIEARN C=CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000002398434 518975651 /nfs/dbraw/zinc/97/56/51/518975651.db2.gz HFSMQLJCSMCPMW-GRSHGNNSSA-N 0 0 445.265 4.182 50 30 IIEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002703609 519047344 /nfs/dbraw/zinc/04/73/44/519047344.db2.gz LLKGVCMQGNNHGK-LJQANCHMSA-N 0 0 431.473 4.268 50 30 IIEARN C=CCc1cc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000001125718 519134166 /nfs/dbraw/zinc/13/41/66/519134166.db2.gz ZUJIVEDVNSGHIF-NRFANRHFSA-N 0 0 425.525 4.296 50 30 IIEARN C=CCc1ccc(OC[C@H](O)COc2cc3nc(-c4ccccc4)cc(C)n3n2)c(OC)c1 ZINC000040158413 519141039 /nfs/dbraw/zinc/14/10/39/519141039.db2.gz CFJWOUVQWWAHRA-NRFANRHFSA-N 0 0 445.519 4.261 50 30 IIEARN C=CCc1cccc([C@@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)c1OC(C)=O ZINC000010059071 519142673 /nfs/dbraw/zinc/14/26/73/519142673.db2.gz UDRXLSPZQARXBJ-NRFANRHFSA-N 0 0 443.297 4.342 50 30 IIEARN C=CCc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1OCC ZINC000002964247 519144515 /nfs/dbraw/zinc/14/45/15/519144515.db2.gz MAONGCXSAKVVFT-VULFUBBASA-N 0 0 426.904 4.399 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c1C ZINC000012634747 519169392 /nfs/dbraw/zinc/16/93/92/519169392.db2.gz OEYXAPACENOWQZ-INIZCTEOSA-N 0 0 439.512 4.475 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000004816245 519184109 /nfs/dbraw/zinc/18/41/09/519184109.db2.gz XRBDNEBZOPRNIY-PKOBYXMFSA-N 0 0 428.602 4.447 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cc2ccccc2o1 ZINC000009263876 519227344 /nfs/dbraw/zinc/22/73/44/519227344.db2.gz FPIQGAOFPMUPQR-UHFFFAOYSA-N 0 0 426.527 4.022 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccoc1C ZINC000009791786 519228891 /nfs/dbraw/zinc/22/88/91/519228891.db2.gz BRDIXFLRVXERLR-UHFFFAOYSA-N 0 0 425.539 4.185 50 30 IIEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000009869258 519229763 /nfs/dbraw/zinc/22/97/63/519229763.db2.gz CSPCDWZRIRDTHI-OAQYLSRUSA-N 0 0 432.505 4.433 50 30 IIEARN C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1ccc(OC)c(OC)c1 ZINC000009582650 519233605 /nfs/dbraw/zinc/23/36/05/519233605.db2.gz GESBGBQWLWZGJM-UHFFFAOYSA-N 0 0 425.510 4.132 50 30 IIEARN CC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1OCc1ccccc1 ZINC000000959049 519368566 /nfs/dbraw/zinc/36/85/66/519368566.db2.gz KOWNVXHQOFMTIS-FQEVSTJZSA-N 0 0 439.313 4.498 50 30 IIEARN CC(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000009477219 519532817 /nfs/dbraw/zinc/53/28/17/519532817.db2.gz OZNVIUZDHPTPKY-WSVATBPTSA-N 0 0 445.265 4.493 50 30 IIEARN CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 ZINC000057661304 519839666 /nfs/dbraw/zinc/83/96/66/519839666.db2.gz PPWFCZKCEWVWDB-AREMUKBSSA-N 0 0 442.519 4.328 50 30 IIEARN CCCCCCCCCC(=O)N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl ZINC000100701891 519978345 /nfs/dbraw/zinc/97/83/45/519978345.db2.gz QFQMIHSQRNTTHU-HNNXBMFYSA-N 0 0 446.872 4.146 50 30 IIEARN CCCCCCCCCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008387221 520032060 /nfs/dbraw/zinc/03/20/60/520032060.db2.gz NHVFTSHDBNMCND-UHFFFAOYSA-N 0 0 440.573 4.201 50 30 IIEARN CCOC(=O)C(Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)OCC ZINC000012538301 520433264 /nfs/dbraw/zinc/43/32/64/520433264.db2.gz RNXDCADXSCPPGX-UHFFFAOYSA-N 0 0 444.456 4.287 50 30 IIEARN CCOC(=O)C1=C(CC)Nc2ccccc2NC1=NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000013075163 520509658 /nfs/dbraw/zinc/50/96/58/520509658.db2.gz XRRMQKJHBMNRQN-UHFFFAOYSA-N 0 0 427.526 4.155 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cccc(F)c2O)C1=O ZINC000036301398 520535239 /nfs/dbraw/zinc/53/52/39/520535239.db2.gz CMOHJAQOHZHBMA-SFQUDFHCSA-N 0 0 429.469 4.474 50 30 IIEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000011869755 520804970 /nfs/dbraw/zinc/80/49/70/520804970.db2.gz JNOLBHOCVMRXOS-NVMNQCDNSA-N 0 0 433.254 4.016 50 30 IIEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1cccc(C)c1)CC(C)(C)O2 ZINC000020685261 520805079 /nfs/dbraw/zinc/80/50/79/520805079.db2.gz KWIGIBCOFGISJO-NCELDCMTSA-N 0 0 441.553 4.189 50 30 IIEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 ZINC000012418408 520812975 /nfs/dbraw/zinc/81/29/75/520812975.db2.gz LRGOPVVFLRPIML-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(Br)cc3)sc2C1 ZINC000012378129 520969208 /nfs/dbraw/zinc/96/92/08/520969208.db2.gz BXYYUNAIBNRRTG-UHFFFAOYSA-N 0 0 434.315 4.149 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cccc(OC)c1OC ZINC000097104922 521090947 /nfs/dbraw/zinc/09/09/47/521090947.db2.gz AJWVXODHGISZKW-CVDCTZTESA-N 0 0 440.492 4.040 50 30 IIEARN CCOC(=O)[C@@H]1CC(N=Nc2ccccc2)[C@@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000036028910 521093950 /nfs/dbraw/zinc/09/39/50/521093950.db2.gz LUZLKCUFEJJPFR-DCCIBLSLSA-N 0 0 436.512 4.075 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000097105055 521276495 /nfs/dbraw/zinc/27/64/95/521276495.db2.gz IAAJFUAPGKSYDE-NTKDMRAZSA-N 0 0 440.492 4.040 50 30 IIEARN CCC(C)(C)C1CCC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000012853490 521277117 /nfs/dbraw/zinc/27/71/17/521277117.db2.gz HMLPTQGIFXLIAY-UHFFFAOYSA-N 0 0 445.629 4.070 50 30 IIEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(F)cc1 ZINC000066091524 521705446 /nfs/dbraw/zinc/70/54/46/521705446.db2.gz LMBQTDNLVRYTOO-OAQYLSRUSA-N 0 0 427.472 4.229 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCC[C@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624498 521969816 /nfs/dbraw/zinc/96/98/16/521969816.db2.gz PRHVTGINQACFIQ-ANQVYJHKSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN CN(C)c1ccc(C(=NC(=O)COc2ccc(C#N)cc2)c2ccc(N(C)C)cc2)cc1 ZINC000003305742 522138018 /nfs/dbraw/zinc/13/80/18/522138018.db2.gz BVQVDTGKESCPMA-UHFFFAOYSA-N 0 0 426.520 4.133 50 30 IIEARN COc1cc(C2=C/C(=C3/N=C(c4ccco4)OC3=O)c3ccccc3O2)ccc1OCC#N ZINC000013628068 522308295 /nfs/dbraw/zinc/30/82/95/522308295.db2.gz GUATYVUOAVWCKC-QJOMJCCJSA-N 0 0 440.411 4.339 50 30 IIEARN COC(=O)c1sc2ncc(C(=O)/C=C\c3cc(OC)c(OC)c(OC)c3)cc2c1C ZINC000097046462 522435446 /nfs/dbraw/zinc/43/54/46/522435446.db2.gz WAUKUUFAGCKDKR-SREVYHEPSA-N 0 0 427.478 4.313 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4cccc(Br)c4)CC3=O)n2)cc1 ZINC000009422492 523161460 /nfs/dbraw/zinc/16/14/60/523161460.db2.gz CBFDHCVPPUGAAC-UHFFFAOYSA-N 0 0 442.338 4.298 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCc4ccccc4)CC3=O)n2)cc1OC ZINC000008991655 523162284 /nfs/dbraw/zinc/16/22/84/523162284.db2.gz OXJBCLDVTVSGBF-INIZCTEOSA-N 0 0 449.576 4.361 50 30 IIEARN COc1ccc(/C=C2/Oc3c(c(C)cc([O-])c3C[NH+]3CCCCC3)C2=O)c(OC)c1OC ZINC000037857493 523410871 /nfs/dbraw/zinc/41/08/71/523410871.db2.gz XXMSLTILVUHNGE-DEDYPNTBSA-N 0 0 439.508 4.329 50 30 IIEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)cc1OC ZINC000057165848 523411705 /nfs/dbraw/zinc/41/17/05/523411705.db2.gz AHDXISNUEGOUGF-FOKLQQMPSA-N 0 0 444.487 4.376 50 30 IIEARN COC(=O)[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1cccc(Cl)c1 ZINC000012950252 523479510 /nfs/dbraw/zinc/47/95/10/523479510.db2.gz JWVDVPDNHUNRIB-HGFPGGDJSA-N 0 0 429.687 4.121 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2C)c1C ZINC000032971570 523639130 /nfs/dbraw/zinc/63/91/30/523639130.db2.gz IQOPPISMMQVTMX-UHFFFAOYSA-N 0 0 432.572 4.292 50 30 IIEARN CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)CSc2ccccc2F)c1 ZINC000040146460 523790999 /nfs/dbraw/zinc/79/09/99/523790999.db2.gz DJKSEGKONGYUMD-GFMRDNFCSA-N 0 0 449.573 4.150 50 30 IIEARN COC(=O)[C@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1cccc(Cl)c1 ZINC000012950258 523847335 /nfs/dbraw/zinc/84/73/35/523847335.db2.gz JWVDVPDNHUNRIB-QPCOYWRUSA-N 0 0 429.687 4.121 50 30 IIEARN COc1ccc(CC(=O)N[C@@](C)(C#N)CCCSc2nc3ccccc3o2)cc1OC ZINC000089895419 523905843 /nfs/dbraw/zinc/90/58/43/523905843.db2.gz ZETMAVZGVUUQPZ-HSZRJFAPSA-N 0 0 439.537 4.358 50 30 IIEARN COc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000020132869 524017040 /nfs/dbraw/zinc/01/70/40/524017040.db2.gz ZYOYVQHVGWRYRA-LFVJCYFKSA-N 0 0 448.544 4.168 50 30 IIEARN COc1ccccc1/C=C1\Oc2c(ccc3c2CN(c2ccc4c(c2)OCCO4)CO3)C1=O ZINC000013691738 524321984 /nfs/dbraw/zinc/32/19/84/524321984.db2.gz ARQGDJZVSKQSMW-MSXFZWOLSA-N 0 0 443.455 4.439 50 30 IIEARN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3Cl)nc2C#N)CC1 ZINC000012418681 524344020 /nfs/dbraw/zinc/34/40/20/524344020.db2.gz HHIUPBSZVXXACX-ZHACJKMWSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575776 524379178 /nfs/dbraw/zinc/37/91/78/524379178.db2.gz WWYGYQHAZVQKCB-UNOMPAQXSA-N 0 0 444.509 4.382 50 30 IIEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNCc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020558834 524484452 /nfs/dbraw/zinc/48/44/52/524484452.db2.gz HPLKCXQTWPYZKC-HZHRSRAPSA-N 0 0 436.508 4.298 50 30 IIEARN COc1ccccc1OCc1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@H]3c1ccccc1 ZINC000009216239 524687973 /nfs/dbraw/zinc/68/79/73/524687973.db2.gz OUTDSCFJYGWVPI-JOCHJYFZSA-N 0 0 442.475 4.099 50 30 IIEARN COc1ccc(OC)c(NC(=Nc2nc(C)cc(C)n2)NC(=S)Nc2ccccc2)c1 ZINC000013598581 524843525 /nfs/dbraw/zinc/84/35/25/524843525.db2.gz HFGQPKKGWADGOE-UHFFFAOYSA-N 0 0 436.541 4.197 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000969326 524890854 /nfs/dbraw/zinc/89/08/54/524890854.db2.gz FMLJYCUFSARECD-RUZDIDTESA-N 0 0 447.531 4.458 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322218 525233532 /nfs/dbraw/zinc/23/35/32/525233532.db2.gz FQEJNSZXRWRVHH-OYHNWAKOSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 ZINC000013568586 525235993 /nfs/dbraw/zinc/23/59/93/525235993.db2.gz PKNBOZRIHOIBII-UWJYYQICSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 ZINC000013568588 525237168 /nfs/dbraw/zinc/23/71/68/525237168.db2.gz PKNBOZRIHOIBII-UTKZUKDTSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccn2)cc1 ZINC000000848069 525396530 /nfs/dbraw/zinc/39/65/30/525396530.db2.gz LMVYDSZGXJTDGF-CJAUYULYSA-N 0 0 432.520 4.403 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389939 525400839 /nfs/dbraw/zinc/40/08/39/525400839.db2.gz ZDTIQGOIZJJUIY-PEBXRYMYSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1OC ZINC000013568517 525402492 /nfs/dbraw/zinc/40/24/92/525402492.db2.gz HNKLLJOFKLPUCW-UYAOXDASSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5cccs5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000013571968 525440750 /nfs/dbraw/zinc/44/07/50/525440750.db2.gz NKQWEAZEJRVZIP-LJQANCHMSA-N 0 0 448.504 4.257 50 30 IIEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000012348488 525440914 /nfs/dbraw/zinc/44/09/14/525440914.db2.gz ZFJLXRAFDOELCU-LJQANCHMSA-N 0 0 447.491 4.168 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCc2cccnc2)cc1 ZINC000032829412 525628056 /nfs/dbraw/zinc/62/80/56/525628056.db2.gz BJJYQIFAGNRANJ-JOCHJYFZSA-N 0 0 443.532 4.026 50 30 IIEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 ZINC000012592908 525903940 /nfs/dbraw/zinc/90/39/40/525903940.db2.gz PZCMAJATLARYTQ-MBSDFSHPSA-N 0 0 440.617 4.101 50 30 IIEARN C[C@@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013059535 525992843 /nfs/dbraw/zinc/99/28/43/525992843.db2.gz XTGYHGQGXVFDPS-MRXNPFEDSA-N 0 0 431.583 4.057 50 30 IIEARN COc1cccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(C)cc2)c1 ZINC000064874247 526204901 /nfs/dbraw/zinc/20/49/01/526204901.db2.gz SZADCBJODPCAJO-HSZRJFAPSA-N 0 0 428.492 4.474 50 30 IIEARN N#C[C@@H](c1nc2ccccc2nc1NCc1cccs1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765202 526498533 /nfs/dbraw/zinc/49/85/33/526498533.db2.gz PPLDMXLLKPFVHX-IBGZPJMESA-N 0 0 438.509 4.481 50 30 IIEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(NC(=O)NCc2ccco2)cc1 ZINC000021209534 526754447 /nfs/dbraw/zinc/75/44/47/526754447.db2.gz YVQRSXZZUQBHID-UHFFFAOYSA-N 0 0 429.436 4.417 50 30 IIEARN O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1ccc(Br)cn1 ZINC000002138557 526942246 /nfs/dbraw/zinc/94/22/46/526942246.db2.gz LTQSGGVVXBIINT-UHFFFAOYSA-N 0 0 447.104 4.437 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102562437 526955190 /nfs/dbraw/zinc/95/51/90/526955190.db2.gz NNCQGBPOCBRKJZ-ZHHPLPSFSA-N 0 0 445.446 4.219 50 30 IIEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(COc4ccc(Cl)cc4)nn3cnc1O2 ZINC000013572397 526969536 /nfs/dbraw/zinc/96/95/36/526969536.db2.gz WJOJRDWCQUECAD-FQEVSTJZSA-N 0 0 448.866 4.481 50 30 IIEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2oc(=O)ccc2c1 ZINC000013684050 527136763 /nfs/dbraw/zinc/13/67/63/527136763.db2.gz KQAIIRKRBYXMKQ-UHFFFAOYSA-N 0 0 435.892 4.287 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000000781118 555555073 /nfs/dbraw/zinc/55/50/73/555555073.db2.gz WXVOTCNRVBGIOI-DEOSSOPVSA-N 0 0 447.487 4.135 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000815921 555562531 /nfs/dbraw/zinc/56/25/31/555562531.db2.gz DMSMRXOEXRTUAE-HSZRJFAPSA-N 0 0 438.568 4.320 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000858655 555572062 /nfs/dbraw/zinc/57/20/62/555572062.db2.gz LTUXWRMJWGHDLY-OAQYLSRUSA-N 0 0 430.416 4.392 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1 ZINC000001025576 555604404 /nfs/dbraw/zinc/60/44/04/555604404.db2.gz VURUVUREYKVBAJ-HSZRJFAPSA-N 0 0 429.472 4.482 50 30 IIEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 ZINC000001118088 555635596 /nfs/dbraw/zinc/63/55/96/555635596.db2.gz URIYSWFVUXATIM-SJCJKPOMSA-N 0 0 439.537 4.012 50 30 IIEARN Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1C ZINC000001150453 555656210 /nfs/dbraw/zinc/65/62/10/555656210.db2.gz BYTXYVZCWTUTGQ-UHFFFAOYSA-N 0 0 433.533 4.204 50 30 IIEARN O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000001181487 555671966 /nfs/dbraw/zinc/67/19/66/555671966.db2.gz CBEANKAMZWLDCG-RRDOOKONSA-N 0 0 427.835 4.229 50 30 IIEARN COc1cccc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2cc(Cl)ccc2OC)c1 ZINC000001268584 555688699 /nfs/dbraw/zinc/68/86/99/555688699.db2.gz KGQDWOUUJZKALY-UHFFFAOYSA-N 0 0 439.903 4.294 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002055256 555730327 /nfs/dbraw/zinc/73/03/27/555730327.db2.gz YGWXTNLCOQROKU-HXUWFJFHSA-N 0 0 443.540 4.270 50 30 IIEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002381787 555774338 /nfs/dbraw/zinc/77/43/38/555774338.db2.gz TXCACUOYERSCQK-LGJNPRDNSA-N 0 0 426.505 4.040 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O ZINC000002755507 555811133 /nfs/dbraw/zinc/81/11/33/555811133.db2.gz COOSPPWANMTNDV-NRFANRHFSA-N 0 0 439.533 4.057 50 30 biogenic IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000002771863 555815977 /nfs/dbraw/zinc/81/59/77/555815977.db2.gz PNUDQASUCJYSEU-OYHNWAKOSA-N 0 0 441.524 4.438 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002775767 555817844 /nfs/dbraw/zinc/81/78/44/555817844.db2.gz YAMIDXQFLFQBPD-OAQYLSRUSA-N 0 0 442.512 4.169 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002843810 555836672 /nfs/dbraw/zinc/83/66/72/555836672.db2.gz DQGGKRJCWSUKHC-WAIKUNEKSA-N 0 0 437.492 4.222 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1O ZINC000002856145 555841685 /nfs/dbraw/zinc/84/16/85/555841685.db2.gz CLUGBCWECYTVQI-UHFFFAOYSA-N 0 0 445.342 4.330 50 30 IIEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(C)(C)C)cc1 ZINC000003646440 555943699 /nfs/dbraw/zinc/94/36/99/555943699.db2.gz OVJPSVMIGSFSOV-GOSISDBHSA-N 0 0 427.504 4.019 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000004032168 555954287 /nfs/dbraw/zinc/95/42/87/555954287.db2.gz SDPHSQLEJSFFSP-JOCHJYFZSA-N 0 0 425.525 4.427 50 30 IIEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1O ZINC000006195819 556079958 /nfs/dbraw/zinc/07/99/58/556079958.db2.gz YHCAAJLICRLOSX-SFHVURJKSA-N 0 0 425.868 4.186 50 30 IIEARN CCOc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600465 556096860 /nfs/dbraw/zinc/09/68/60/556096860.db2.gz HVTIVEVFQSGPIZ-OYHNWAKOSA-N 0 0 436.899 4.452 50 30 IIEARN COc1cc(OC)c([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000006905879 556109949 /nfs/dbraw/zinc/10/99/49/556109949.db2.gz SUYOROGSJZANPZ-OAQYLSRUSA-N 0 0 447.491 4.168 50 30 IIEARN CCOc1cc(/C=N/O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002762794 556135716 /nfs/dbraw/zinc/13/57/16/556135716.db2.gz MEJWUAOVHAQBCE-CAOOACKPSA-N 0 0 426.179 4.265 50 30 IIEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002791785 556144234 /nfs/dbraw/zinc/14/42/34/556144234.db2.gz ZKJSPOMWAAMBLJ-LSHDLFTRSA-N 0 0 449.439 4.316 50 30 IIEARN CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O ZINC000008214460 556152888 /nfs/dbraw/zinc/15/28/88/556152888.db2.gz HVUMOYIDDBPOLL-XWVZOOPGSA-N 0 0 430.626 4.273 50 30 biogenic,in-man IIEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(Br)cc1 ZINC000008385229 556161240 /nfs/dbraw/zinc/16/12/40/556161240.db2.gz YCRUCIYJGNZJFZ-VFOOBRQFSA-N 0 0 432.343 4.429 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008415062 556167718 /nfs/dbraw/zinc/16/77/18/556167718.db2.gz YYWBFYUVPBTLBL-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000008445424 556179658 /nfs/dbraw/zinc/17/96/58/556179658.db2.gz JPRSJZMRMYJBST-HSZRJFAPSA-N 0 0 442.437 4.408 50 30 IIEARN Cc1cc(C)n(-c2nc(N=NCc3ccc(O)cc3)nc(Nc3ccc(Cl)cc3)n2)n1 ZINC000008456257 556185825 /nfs/dbraw/zinc/18/58/25/556185825.db2.gz VHVCCINPRWFJRK-FSJBWODESA-N 0 0 434.891 4.223 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(Br)cc1 ZINC000008715456 556201792 /nfs/dbraw/zinc/20/17/92/556201792.db2.gz WNTLJTXVPRYBGN-WMLDXEAASA-N 0 0 448.338 4.268 50 30 IIEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C ZINC000008743766 556208092 /nfs/dbraw/zinc/20/80/92/556208092.db2.gz PKAZIAHPLWQDEA-QGZVFWFLSA-N 0 0 434.473 4.021 50 30 IIEARN CCOc1c(I)cc(C=NNc2nc3ccccc3[nH]2)cc1OC ZINC000008813848 556216628 /nfs/dbraw/zinc/21/66/28/556216628.db2.gz ULQSMBVZXBRLKR-VXLYETTFSA-N 0 0 436.253 4.021 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009044458 556242831 /nfs/dbraw/zinc/24/28/31/556242831.db2.gz UOYIHTXVTOSCIE-HSZRJFAPSA-N 0 0 444.487 4.186 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000009088730 556245806 /nfs/dbraw/zinc/24/58/06/556245806.db2.gz BGYVIGDDBJRLBD-LJQANCHMSA-N 0 0 441.325 4.279 50 30 IIEARN CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCOC ZINC000009374273 556286663 /nfs/dbraw/zinc/28/66/63/556286663.db2.gz GLJDXEPQJQTUST-JOCHJYFZSA-N 0 0 439.508 4.017 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)cc1 ZINC000009560053 556299489 /nfs/dbraw/zinc/29/94/89/556299489.db2.gz CCAMVBSQNHOVRT-QAPCUYQASA-N 0 0 426.310 4.462 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000009600752 556302113 /nfs/dbraw/zinc/30/21/13/556302113.db2.gz YONKKIDANWWMTE-KOSHJBKYSA-N 0 0 433.504 4.326 50 30 IIEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009846382 556313221 /nfs/dbraw/zinc/31/32/21/556313221.db2.gz AHVFPFHXDFONJU-VKEPEHDUSA-N 0 0 425.407 4.435 50 30 IIEARN C=CCN(C(=O)Cn1ncc(=O)c2ccccc21)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000032768235 556333299 /nfs/dbraw/zinc/33/32/99/556333299.db2.gz VINCLWGNPPOGFT-UHFFFAOYSA-N 0 0 436.924 4.393 50 30 IIEARN CC(C)(C)[C@@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)Cc1ccccc1 ZINC000013943006 556340392 /nfs/dbraw/zinc/34/03/92/556340392.db2.gz MXHQNBZSHRXYAY-HNNXBMFYSA-N 0 0 428.348 4.385 50 30 IIEARN Cc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@H]2COS(C)(=O)=O)c1C ZINC000032641667 556412008 /nfs/dbraw/zinc/41/20/08/556412008.db2.gz YEECGHCGMDONKV-ZAAXVRCTSA-N 0 0 443.348 4.317 50 30 IIEARN CCCCc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1 ZINC000028714648 556459478 /nfs/dbraw/zinc/45/94/78/556459478.db2.gz UBTUULLUCUUVOA-UHFFFAOYSA-N 0 0 442.566 4.083 50 30 IIEARN C[C@](C#N)(NC(=O)CN1CCC[C@@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 ZINC000072308659 556565622 /nfs/dbraw/zinc/56/56/22/556565622.db2.gz NZMYNCPRAHPWNQ-WIYYLYMNSA-N 0 0 431.462 4.041 50 30 IIEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000015982170 556570884 /nfs/dbraw/zinc/57/08/84/556570884.db2.gz IYBQCRKAFJFPMT-UHFFFAOYSA-N 0 0 427.456 4.484 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1cc(C)ccc1C ZINC000032972284 556590267 /nfs/dbraw/zinc/59/02/67/556590267.db2.gz CJBIBEDPDVGIOL-UHFFFAOYSA-N 0 0 432.572 4.118 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)ccc2C)c1C ZINC000032971824 556590308 /nfs/dbraw/zinc/59/03/08/556590308.db2.gz FEFJFEHCHONHKE-UHFFFAOYSA-N 0 0 447.539 4.263 50 30 IIEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000016264715 556595377 /nfs/dbraw/zinc/59/53/77/556595377.db2.gz XSUVTWJBSGUNIT-NIYFSFCBSA-N 0 0 436.515 4.477 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccccc3)c3cc(F)ccc3S2(=O)=O)cc1OC ZINC000032984500 556603833 /nfs/dbraw/zinc/60/38/33/556603833.db2.gz ANTVMPQLZYCYOT-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN Cc1cc(C)n(-c2cc(N=NC(C)c3ccc(I)cc3)nc(C)n2)n1 ZINC000016512842 556613252 /nfs/dbraw/zinc/61/32/52/556613252.db2.gz DHFAEJZFXGCWSA-XKZIYDEJSA-N 0 0 446.296 4.028 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000100648408 556639266 /nfs/dbraw/zinc/63/92/66/556639266.db2.gz PURYDSAAMAHPBA-GAJHUEQPSA-N 0 0 426.476 4.070 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000016805652 556643720 /nfs/dbraw/zinc/64/37/20/556643720.db2.gz BILDBOVVIPSSAQ-LJQANCHMSA-N 0 0 433.863 4.103 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000017057309 556654740 /nfs/dbraw/zinc/65/47/40/556654740.db2.gz BAXWEHCWRAGRJS-JOCHJYFZSA-N 0 0 432.451 4.398 50 30 IIEARN COc1ccc(C(=O)OCCC(C)(C)CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000017111983 556667808 /nfs/dbraw/zinc/66/78/08/556667808.db2.gz RBQPAQWIKLZJJH-FYJGNVAPSA-N 0 0 430.417 4.183 50 30 IIEARN CN=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2cccc(OC)c2)C1=O ZINC000018022624 556681518 /nfs/dbraw/zinc/68/15/18/556681518.db2.gz WUFPSWBWHJVWRJ-MRXNPFEDSA-N 0 0 438.336 4.274 50 30 IIEARN Cc1noc(/C=C\c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)cc2)c1NC(=O)C1CC1 ZINC000033171134 556882049 /nfs/dbraw/zinc/88/20/49/556882049.db2.gz WYNIDPOHCSYBPB-GHXNOFRVSA-N 0 0 448.504 4.174 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019848649 556930357 /nfs/dbraw/zinc/93/03/57/556930357.db2.gz AIHWWFQPAWLMFP-HSZRJFAPSA-N 0 0 432.520 4.308 50 30 IIEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000019890229 556939272 /nfs/dbraw/zinc/93/92/72/556939272.db2.gz BTXSWHYEZGKWTP-QFIPXVFZSA-N 0 0 438.430 4.300 50 30 IIEARN COc1ccccc1N1CCN(/C(=N\c2ccc(F)cc2)NC(=O)c2ccccc2)CC1 ZINC000032946352 557031530 /nfs/dbraw/zinc/03/15/30/557031530.db2.gz WICDRDDMRANHPI-UHFFFAOYSA-N 0 0 432.499 4.074 50 30 IIEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Br)cc2)c1 ZINC000046127262 557038799 /nfs/dbraw/zinc/03/87/99/557038799.db2.gz KROYYAUDAKMAFW-UHFFFAOYSA-N 0 0 439.313 4.251 50 30 IIEARN N#CCCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccc(F)cc1 ZINC000010860954 557040313 /nfs/dbraw/zinc/04/03/13/557040313.db2.gz ORKBTNCXKAQIGL-OBGWFSINSA-N 0 0 443.478 4.437 50 30 IIEARN COc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NC[C@H]2CCCO2)cc1OC ZINC000046132408 557042254 /nfs/dbraw/zinc/04/22/54/557042254.db2.gz ZZOOXPCVIXIZPX-HXUWFJFHSA-N 0 0 439.556 4.378 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)cc1 ZINC000046132811 557042560 /nfs/dbraw/zinc/04/25/60/557042560.db2.gz RYXJDOMJCYMBMD-LJQANCHMSA-N 0 0 446.345 4.225 50 30 IIEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000098046913 557046669 /nfs/dbraw/zinc/04/66/69/557046669.db2.gz XKQBGULKHPRYIJ-HXUWFJFHSA-N 0 0 433.570 4.458 50 30 IIEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)c1 ZINC000000662131 557131259 /nfs/dbraw/zinc/13/12/59/557131259.db2.gz FENWUYSCSGQUDH-UHFFFAOYSA-N 0 0 432.505 4.318 50 30 IIEARN CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000703363 557138354 /nfs/dbraw/zinc/13/83/54/557138354.db2.gz YJXWZRIIIURRIR-JOCHJYFZSA-N 0 0 432.451 4.398 50 30 IIEARN CCOc1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1 ZINC000100822137 557187937 /nfs/dbraw/zinc/18/79/37/557187937.db2.gz SLSGYOWPMPAIKU-ROMGYVFFSA-N 0 0 432.501 4.456 50 30 IIEARN Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 ZINC000025059987 557192798 /nfs/dbraw/zinc/19/27/98/557192798.db2.gz TTWCWXYFJVPIHO-CHWSQXEVSA-N 0 0 429.571 4.216 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC ZINC000000795995 557204430 /nfs/dbraw/zinc/20/44/30/557204430.db2.gz CYJHAZBHIDJIML-NRFANRHFSA-N 0 0 449.459 4.084 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2F)nc2ccc(Cl)cc2c1=O ZINC000013986720 557205992 /nfs/dbraw/zinc/20/59/92/557205992.db2.gz CAEUDHJVYBOPIZ-UHFFFAOYSA-N 0 0 445.903 4.308 50 30 IIEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100974570 557209180 /nfs/dbraw/zinc/20/91/80/557209180.db2.gz VAJAEPWVAQKLCD-NVAPAJGBSA-N 0 0 430.985 4.310 50 30 IIEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCSc2ccc(Cl)cc21 ZINC000024913813 557217408 /nfs/dbraw/zinc/21/74/08/557217408.db2.gz XHSXYPCMVAGKRX-GOSISDBHSA-N 0 0 425.945 4.157 50 30 IIEARN CSc1nnc(C(C)(C)C)c(=O)n1N/C=C(/Cc1ccccc1)C(=O)c1ccccc1 ZINC000025584683 557217523 /nfs/dbraw/zinc/21/75/23/557217523.db2.gz OGYVJDVKVLFIRO-MNDPQUGUSA-N 0 0 434.565 4.211 50 30 IIEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccccc1Cl ZINC000000803967 557218346 /nfs/dbraw/zinc/21/83/46/557218346.db2.gz ZXIQWXIGCAOAKK-UHFFFAOYSA-N 0 0 437.908 4.411 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1F ZINC000026458981 557241525 /nfs/dbraw/zinc/24/15/25/557241525.db2.gz OZCMUYIOVXOREG-HXUWFJFHSA-N 0 0 425.387 4.345 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000100209172 557247880 /nfs/dbraw/zinc/24/78/80/557247880.db2.gz UISYXYRVIAXBHS-AQTBWJFISA-N 0 0 439.493 4.204 50 30 IIEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1 ZINC000018195714 557247990 /nfs/dbraw/zinc/24/79/90/557247990.db2.gz OTAOQZFYBOAZTB-GOSISDBHSA-N 0 0 436.309 4.493 50 30 IIEARN CN(C)c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1 ZINC000018198700 557250398 /nfs/dbraw/zinc/25/03/98/557250398.db2.gz JFWCOTCVJHFPBA-NRFANRHFSA-N 0 0 432.553 4.053 50 30 IIEARN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3Cl)S2)cc1OC ZINC000018209288 557251952 /nfs/dbraw/zinc/25/19/52/557251952.db2.gz LUBDRLIYPQFDCJ-YJCKXXIQSA-N 0 0 438.336 4.175 50 30 IIEARN COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)C[C@@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000101372155 557278889 /nfs/dbraw/zinc/27/88/89/557278889.db2.gz PIQUYFLQHCNSEL-JEPHXZIYSA-N 0 0 448.556 4.159 50 30 IIEARN Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(CC#N)cc4)c(=O)c23)cc1C ZINC000014122903 557306187 /nfs/dbraw/zinc/30/61/87/557306187.db2.gz LGUVRKTVAAVCGC-UHFFFAOYSA-N 0 0 428.517 4.447 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000102170181 557313987 /nfs/dbraw/zinc/31/39/87/557313987.db2.gz IVRBZZVWQYYYOV-AYWGPLOBSA-N 0 0 443.503 4.133 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102369034 557318281 /nfs/dbraw/zinc/31/82/81/557318281.db2.gz WMSVBZPRGOITBR-ZHHPLPSFSA-N 0 0 445.519 4.182 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972813 557319790 /nfs/dbraw/zinc/31/97/90/557319790.db2.gz FRWCXTRSHUJXTM-UHFFFAOYSA-N 0 0 448.571 4.074 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2cc(C)ccc2OC)c1C ZINC000032973435 557319795 /nfs/dbraw/zinc/31/97/95/557319795.db2.gz USNBWBBBMXIICG-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F ZINC000102377933 557321377 /nfs/dbraw/zinc/32/13/77/557321377.db2.gz TWGSKHGXFWUFJK-SELCWUDQSA-N 0 0 439.468 4.091 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1cccs1 ZINC000002859445 557322214 /nfs/dbraw/zinc/32/22/14/557322214.db2.gz UZEIZTATHGADJM-AWEZNQCLSA-N 0 0 442.566 4.000 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccccc2NC=CC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000100139974 557333362 /nfs/dbraw/zinc/33/33/62/557333362.db2.gz GMHWFJRMMXRXLI-SEYXRHQNSA-N 0 0 436.489 4.333 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000102689243 557363897 /nfs/dbraw/zinc/36/38/97/557363897.db2.gz GOVXGMVYTVUIIY-WOOAAIBNSA-N 0 0 438.823 4.463 50 30 IIEARN COC(=O)c1[nH]c2ccccc2c1C=Nn1cc(O)c(-c2nc3ccccc3s2)c1N ZINC000102722019 557368928 /nfs/dbraw/zinc/36/89/28/557368928.db2.gz CBPVVWBHLOXDOA-QIHSMOAISA-N 0 0 431.477 4.160 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102713295 557374428 /nfs/dbraw/zinc/37/44/28/557374428.db2.gz YQYVYNRTXDWTJK-MOBKVPTQSA-N 0 0 448.475 4.325 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000102771214 557381661 /nfs/dbraw/zinc/38/16/61/557381661.db2.gz RQUDILXSBYUZPA-WZLGSTDNSA-N 0 0 440.499 4.069 50 30 IIEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N\c2cccc(C(F)(F)F)c2)S1 ZINC000100294589 557398300 /nfs/dbraw/zinc/39/83/00/557398300.db2.gz NFRBCGMNNCSQIX-KGWRKDBXSA-N 0 0 437.443 4.304 50 30 IIEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3nc[nH]n3)N(C3CCCCC3)C1=O)S2 ZINC000100367795 557400810 /nfs/dbraw/zinc/40/08/10/557400810.db2.gz WSSZYBLSBZXWJO-HBUGJHHGSA-N 0 0 442.570 4.120 50 30 IIEARN O=C(Oc1ccc(/C=N/[C@@H]2CCS(=O)(=O)C2)cc1)c1sc2ccccc2c1Cl ZINC000100392212 557401933 /nfs/dbraw/zinc/40/19/33/557401933.db2.gz OEDHUNOCTSPFGS-DACUGSJHSA-N 0 0 433.938 4.380 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000102865795 557404414 /nfs/dbraw/zinc/40/44/14/557404414.db2.gz HNWFRPNXQNHPJJ-MOBKVPTQSA-N 0 0 433.435 4.469 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000102868743 557404706 /nfs/dbraw/zinc/40/47/06/557404706.db2.gz IZRDHMCUVYXHNO-JBCNATCCSA-N 0 0 433.485 4.141 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102883860 557408663 /nfs/dbraw/zinc/40/86/63/557408663.db2.gz HZRMCMJAMLTSKV-JEFHYQBXSA-N 0 0 445.471 4.234 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000102884176 557409022 /nfs/dbraw/zinc/40/90/22/557409022.db2.gz LGQXDVPOVHRLEG-SOIUSXPSSA-N 0 0 441.483 4.338 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102885317 557409438 /nfs/dbraw/zinc/40/94/38/557409438.db2.gz KUVPVVGFQIARHV-HOGKFDNTSA-N 0 0 448.475 4.325 50 30 IIEARN Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)cc1 ZINC000033562636 557411746 /nfs/dbraw/zinc/41/17/46/557411746.db2.gz WKXDQCBDRVDHET-UHFFFAOYSA-N 0 0 426.483 4.101 50 30 IIEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102931294 557412680 /nfs/dbraw/zinc/41/26/80/557412680.db2.gz OAPPSDUGUPSEIY-AYWGPLOBSA-N 0 0 445.471 4.426 50 30 IIEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)nc1 ZINC000103965919 557443577 /nfs/dbraw/zinc/44/35/77/557443577.db2.gz PJKSSPGZEIJMCN-INIZCTEOSA-N 0 0 441.516 4.080 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104148130 557451925 /nfs/dbraw/zinc/45/19/25/557451925.db2.gz IDUPJRVAXOISAH-MRJHHRETSA-N 0 0 430.416 4.230 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](C)O ZINC000105003835 557470895 /nfs/dbraw/zinc/47/08/95/557470895.db2.gz BDNQFDQXUBYBQW-CVDCTZTESA-N 0 0 442.625 4.245 50 30 IIEARN Cc1ccc([C@@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044974000 557541996 /nfs/dbraw/zinc/54/19/96/557541996.db2.gz HOSDXXFGKGVPBI-NRFANRHFSA-N 0 0 441.531 4.094 50 30 IIEARN CSc1cccc(NC(=NC(=O)c2cccc(NC(C)=O)c2)NCc2ccncc2)c1 ZINC000045940677 557549038 /nfs/dbraw/zinc/54/90/38/557549038.db2.gz RRIUNDLDHRIHNR-UHFFFAOYSA-N 0 0 433.537 4.160 50 30 IIEARN CC(C)(C)C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002381396 562927307 /nfs/dbraw/zinc/92/73/07/562927307.db2.gz NIJQFZMLRAOWNH-QFIPXVFZSA-N 0 0 436.474 4.135 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000002501879 562928225 /nfs/dbraw/zinc/92/82/25/562928225.db2.gz AFEXFLLLDRYQOH-JOCHJYFZSA-N 0 0 430.460 4.326 50 30 IIEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000003621124 562936851 /nfs/dbraw/zinc/93/68/51/562936851.db2.gz NIGSCYQOJGKMFB-AWEZNQCLSA-N 0 0 431.583 4.027 50 30 IIEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1C ZINC000008637024 562960091 /nfs/dbraw/zinc/96/00/91/562960091.db2.gz PFVYUZAWOKNYCY-UHFFFAOYSA-N 0 0 443.503 4.212 50 30 IIEARN CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000008691530 562963457 /nfs/dbraw/zinc/96/34/57/562963457.db2.gz MPJRSUYLJWQZAW-HKOYGPOVSA-N 0 0 445.932 4.225 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000008857520 562965242 /nfs/dbraw/zinc/96/52/42/562965242.db2.gz RFOIDJZODOFUNK-KKUQBAQOSA-N 0 0 436.552 4.160 50 30 IIEARN c1ccc(COc2ccccc2CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000008872312 562965541 /nfs/dbraw/zinc/96/55/41/562965541.db2.gz HRHMJEBGRVXBMQ-NLRVBDNBSA-N 0 0 443.555 4.097 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009124709 562967443 /nfs/dbraw/zinc/96/74/43/562967443.db2.gz LWSSPIADDXKRPP-WNSKOXEYSA-N 0 0 444.462 4.323 50 30 IIEARN COc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1F ZINC000025282748 568650702 /nfs/dbraw/zinc/65/07/02/568650702.db2.gz PFZAZDCXIIEKJT-UHFFFAOYSA-N 0 0 437.500 4.080 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000015218844 568732835 /nfs/dbraw/zinc/73/28/35/568732835.db2.gz YJRVYTFYWPFVFT-HJOGWXRNSA-N 0 0 438.480 4.002 50 30 IIEARN N#Cc1ccccc1CN1CCCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1=O ZINC000034737547 568737579 /nfs/dbraw/zinc/73/75/79/568737579.db2.gz HYRBGOVAHXKROR-UHFFFAOYSA-N 0 0 446.532 4.191 50 30 IIEARN C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1 ZINC000003260031 568744288 /nfs/dbraw/zinc/74/42/88/568744288.db2.gz SFPJQHVLFPETRJ-GOSISDBHSA-N 0 0 427.504 4.463 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 ZINC000003312010 568745831 /nfs/dbraw/zinc/74/58/31/568745831.db2.gz DKHZATZVWMCYED-NRFANRHFSA-N 0 0 448.548 4.073 50 30 IIEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 ZINC000044166833 568749242 /nfs/dbraw/zinc/74/92/42/568749242.db2.gz LNUZLIWQZKSTHE-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)c2c1 ZINC000044167589 568749438 /nfs/dbraw/zinc/74/94/38/568749438.db2.gz UJJAFYMRZMROOS-UHFFFAOYSA-N 0 0 444.535 4.047 50 30 IIEARN CCNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000084791123 568801369 /nfs/dbraw/zinc/80/13/69/568801369.db2.gz NXYJCMZBUJWZCN-UHFFFAOYSA-N 0 0 434.521 4.352 50 30 IIEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008432203 568813061 /nfs/dbraw/zinc/81/30/61/568813061.db2.gz LBSXHCLCTHXYHU-XMMPIXPASA-N 0 0 442.519 4.229 50 30 IIEARN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCC)c(=O)c1ccccc14 ZINC000008764692 568816297 /nfs/dbraw/zinc/81/62/97/568816297.db2.gz ZYYGREKARNCNNV-UHFFFAOYSA-N 0 0 425.488 4.225 50 30 biogenic IIEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)o1 ZINC000012301283 568821692 /nfs/dbraw/zinc/82/16/92/568821692.db2.gz KZNCGBNMDWUFIQ-FQEVSTJZSA-N 0 0 441.527 4.389 50 30 IIEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)c2ccc(COC)o2)n1C ZINC000014958564 568827641 /nfs/dbraw/zinc/82/76/41/568827641.db2.gz BSZAFVDCJAMEDZ-QGZVFWFLSA-N 0 0 446.960 4.113 50 30 IIEARN C=CCN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000015061950 568828130 /nfs/dbraw/zinc/82/81/30/568828130.db2.gz YJTQVKNSHGPUJC-OAQYLSRUSA-N 0 0 437.565 4.055 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2sc(C)c(C)c2c1=O ZINC000016755595 568830432 /nfs/dbraw/zinc/83/04/32/568830432.db2.gz CWDJGQDVOKSEJW-UHFFFAOYSA-N 0 0 430.551 4.253 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1 ZINC000000677268 568831839 /nfs/dbraw/zinc/83/18/39/568831839.db2.gz XKMIPWOUSVQEEE-UHFFFAOYSA-N 0 0 434.945 4.029 50 30 IIEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O ZINC000001152550 568833073 /nfs/dbraw/zinc/83/30/73/568833073.db2.gz VXBITBDAOYGEIQ-WQRHYEAKSA-N 0 0 428.853 4.497 50 30 IIEARN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OCc1c(Cl)cccc1Cl ZINC000006143390 568845698 /nfs/dbraw/zinc/84/56/98/568845698.db2.gz HFOZQOHWTHIORO-AUEPDCJTSA-N 0 0 433.295 4.419 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@H](C)Oc1ccc(C)c(C)c1 ZINC000019641642 568854851 /nfs/dbraw/zinc/85/48/51/568854851.db2.gz GHVHJDLARHZKEL-AWEZNQCLSA-N 0 0 444.586 4.112 50 30 IIEARN C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C ZINC000027194719 568863032 /nfs/dbraw/zinc/86/30/32/568863032.db2.gz FYSRJPVRWIXTBF-IEBWSBKVSA-N 0 0 425.602 4.492 50 30 IIEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(OC)c1OC ZINC000239173834 568910650 /nfs/dbraw/zinc/91/06/50/568910650.db2.gz OUFRNEHHDUCJKN-UHFFFAOYSA-N 0 0 439.324 4.449 50 30 IIEARN Cc1ccccc1C(=O)N1CCS[C@@]12c1ccccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036166992 568967701 /nfs/dbraw/zinc/96/77/01/568967701.db2.gz WTGJFUGURXYTSI-AREMUKBSSA-N 0 0 439.540 4.456 50 30 IIEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccc(SC)cc2)CC1 ZINC000065034330 569091822 /nfs/dbraw/zinc/09/18/22/569091822.db2.gz ASPXCJUZEQCJDA-UHFFFAOYSA-N 0 0 446.576 4.370 50 30 IIEARN Cc1oc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c(C#N)c1C ZINC000010217081 569153253 /nfs/dbraw/zinc/15/32/53/569153253.db2.gz ZELPDHBZQOBTJO-UHFFFAOYSA-N 0 0 446.488 4.478 50 30 IIEARN CCOC(=O)[C@H]1CC(N=Nc2ccccc2)[C@@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000252619963 569198713 /nfs/dbraw/zinc/19/87/13/569198713.db2.gz LUZLKCUFEJJPFR-PMACEKPBSA-N 0 0 436.512 4.075 50 30 IIEARN COC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000252621333 569201638 /nfs/dbraw/zinc/20/16/38/569201638.db2.gz MVUXUSXSOXQJFI-KRWDZBQOSA-N 0 0 445.928 4.025 50 30 IIEARN COc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000252635525 569207946 /nfs/dbraw/zinc/20/79/46/569207946.db2.gz WXSNTYVGZRLMNC-UHFFFAOYSA-N 0 0 430.913 4.240 50 30 IIEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000002256266 569216909 /nfs/dbraw/zinc/21/69/09/569216909.db2.gz LRHCCXDGPFNVQF-JFLMPSFJSA-N 0 0 430.512 4.065 50 30 IIEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1Cl ZINC000027528482 569263716 /nfs/dbraw/zinc/26/37/16/569263716.db2.gz UHNLIJCMONTDRX-QQNJPBSNSA-N 0 0 427.887 4.398 50 30 IIEARN C#CCOc1ccc(-c2nnc(Nc3ccc(OCC(=O)NC)cc3)c3ccccc32)cc1 ZINC000002377635 569289590 /nfs/dbraw/zinc/28/95/90/569289590.db2.gz RIFPFKUKJYGIAM-UHFFFAOYSA-N 0 0 438.487 4.177 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(COc2ccc(Br)cc2)c1 ZINC000002446753 569304495 /nfs/dbraw/zinc/30/44/95/569304495.db2.gz UGVADFWFEHLGOY-WSDLNYQXSA-N 0 0 434.359 4.021 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012986267 569305646 /nfs/dbraw/zinc/30/56/46/569305646.db2.gz KQWSNJXUHQTZPK-DEOSSOPVSA-N 0 0 433.533 4.223 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1cccs1 ZINC000019805687 569329820 /nfs/dbraw/zinc/32/98/20/569329820.db2.gz AFRWQCRWQWAGEV-UHFFFAOYSA-N 0 0 444.497 4.217 50 30 IIEARN COc1ccccc1N1CCN(c2nc(SC)nc(-c3ccc(C)cc3)c2C#N)CC1 ZINC000019820685 569330103 /nfs/dbraw/zinc/33/01/03/569330103.db2.gz TZAPMIOPYSRJSI-UHFFFAOYSA-N 0 0 431.565 4.381 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)c2ccc(O)c(O)c2)c(C#N)c1-c1cccc(Cl)c1 ZINC000019830930 569330222 /nfs/dbraw/zinc/33/02/22/569330222.db2.gz FFLWGWDLTAXGDR-UHFFFAOYSA-N 0 0 436.880 4.114 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NCc2cccc(Cl)c2)c(C#N)c1-c1cccs1 ZINC000019852321 569330362 /nfs/dbraw/zinc/33/03/62/569330362.db2.gz UTZHZCDFRQPVFD-UHFFFAOYSA-N 0 0 439.953 4.198 50 30 IIEARN COc1ccc(NC(=O)c2ccc3nc(CC(=O)c4cccc(OC)c4)c(=O)[nH]c3c2)cc1 ZINC000020156431 569353737 /nfs/dbraw/zinc/35/37/37/569353737.db2.gz SYZRWFRCSZCIJO-HMAPJEAMSA-N 0 0 443.459 4.087 50 30 IIEARN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000096319925 569393937 /nfs/dbraw/zinc/39/39/37/569393937.db2.gz VBNCTIQQMQJBPW-PJXFJRINSA-N 0 0 445.928 4.107 50 30 IIEARN COc1ccc(-n2cnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000002626289 569411734 /nfs/dbraw/zinc/41/17/34/569411734.db2.gz LKXVYSWGRBPLOA-CYBMUJFWSA-N 0 0 439.566 4.065 50 30 IIEARN CC(C)c1ccc(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)n1 ZINC000215747772 569415285 /nfs/dbraw/zinc/41/52/85/569415285.db2.gz ABPVVLYRTVEGKJ-UHFFFAOYSA-N 0 0 438.553 4.408 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C ZINC000002664607 569416447 /nfs/dbraw/zinc/41/64/47/569416447.db2.gz VJIBWWCOKXSTNY-UHFFFAOYSA-N 0 0 442.471 4.131 50 30 IIEARN CCC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl ZINC000002706964 569417314 /nfs/dbraw/zinc/41/73/14/569417314.db2.gz YZJBITSWPZLZLK-CYBMUJFWSA-N 0 0 439.821 4.007 50 30 IIEARN O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CC[C@@H](C(F)(F)F)n2nccc21 ZINC000002741252 569419941 /nfs/dbraw/zinc/41/99/41/569419941.db2.gz DCYUXNHCVBQGHH-ZDUSSCGKSA-N 0 0 439.331 4.454 50 30 IIEARN Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002794273 569421605 /nfs/dbraw/zinc/42/16/05/569421605.db2.gz LRNGHOJTGPTXSI-ZDUSSCGKSA-N 0 0 435.509 4.458 50 30 IIEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3cccc(Br)c3)o2)cnn1C ZINC000002798464 569422151 /nfs/dbraw/zinc/42/21/51/569422151.db2.gz DAEVFDHYHKYVSY-FOKLQQMPSA-N 0 0 445.317 4.245 50 30 IIEARN CCOC(=O)c1sc2nc(SCC#N)n(Cc3ccccc3Cl)c(=O)c2c1C ZINC000003010537 569435394 /nfs/dbraw/zinc/43/53/94/569435394.db2.gz HEPORKTUUQUCOU-UHFFFAOYSA-N 0 0 433.942 4.261 50 30 IIEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3C)C2=O)cc1 ZINC000003041543 569438447 /nfs/dbraw/zinc/43/84/47/569438447.db2.gz LEUORVRXNBDMMH-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccc(CC)cc2)C1=O ZINC000003044138 569438574 /nfs/dbraw/zinc/43/85/74/569438574.db2.gz HNHUJIWGOXUOBX-NKFKGCMQSA-N 0 0 443.370 4.235 50 30 IIEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCCCC2 ZINC000003210377 569441770 /nfs/dbraw/zinc/44/17/70/569441770.db2.gz YPLCAWSRBVZKHQ-UHFFFAOYSA-N 0 0 443.594 4.316 50 30 IIEARN N#CCCN(C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 ZINC000003321879 569446033 /nfs/dbraw/zinc/44/60/33/569446033.db2.gz RGDVNAPFIWMMHD-UHFFFAOYSA-N 0 0 431.945 4.075 50 30 IIEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 ZINC000003324907 569446144 /nfs/dbraw/zinc/44/61/44/569446144.db2.gz NLXFUIVCXRQZHO-UHFFFAOYSA-N 0 0 444.491 4.186 50 30 IIEARN N#Cc1c2c(sc1NC(=O)c1nn(-c3ccccc3)c(=O)c3ccccc31)CCCC2 ZINC000003335980 569446675 /nfs/dbraw/zinc/44/66/75/569446675.db2.gz TUULPIRROMGKOB-UHFFFAOYSA-N 0 0 426.501 4.450 50 30 IIEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)N(CCC#N)c1ccccc1 ZINC000003355809 569447620 /nfs/dbraw/zinc/44/76/20/569447620.db2.gz MYRXCLYETMNIGM-UHFFFAOYSA-N 0 0 433.537 4.082 50 30 IIEARN COc1cc(C#N)ccc1Oc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1 ZINC000058177684 569449589 /nfs/dbraw/zinc/44/95/89/569449589.db2.gz XLADZQXYYWXMGU-UHFFFAOYSA-N 0 0 440.459 4.016 50 30 IIEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@H]1COc2ccccc2O1 ZINC000031174675 569454415 /nfs/dbraw/zinc/45/44/15/569454415.db2.gz QCHDDUVALLYINF-FQEVSTJZSA-N 0 0 436.556 4.192 50 30 IIEARN CC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003666150 569455916 /nfs/dbraw/zinc/45/59/16/569455916.db2.gz XCSXWRSUXAHIPO-ZPHJMFTNSA-N 0 0 439.493 4.380 50 30 IIEARN CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2/N=C/c1ccc2cc[nH]c2c1 ZINC000032101288 569460093 /nfs/dbraw/zinc/46/00/93/569460093.db2.gz PPHRHOGVJLZKKP-IPBVOBEMSA-N 0 0 428.536 4.040 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N(C)C23CCCCC3)cc1 ZINC000008826421 569477581 /nfs/dbraw/zinc/47/75/81/569477581.db2.gz MVRFNMIRNJIKGG-QHCPKHFHSA-N 0 0 439.537 4.335 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008827590 569477710 /nfs/dbraw/zinc/47/77/10/569477710.db2.gz BDWMXJADMNZCOG-JOCHJYFZSA-N 0 0 448.475 4.482 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008837241 569478182 /nfs/dbraw/zinc/47/81/82/569478182.db2.gz ZIGPAAMHBFOVFT-QHCPKHFHSA-N 0 0 444.487 4.267 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000008837687 569478270 /nfs/dbraw/zinc/47/82/70/569478270.db2.gz KPTUADPDTGZBHL-HSZRJFAPSA-N 0 0 444.487 4.353 50 30 IIEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000008844467 569478610 /nfs/dbraw/zinc/47/86/10/569478610.db2.gz YLPCABRQJRJPEP-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000008845811 569478968 /nfs/dbraw/zinc/47/89/68/569478968.db2.gz XPEPMRVOQTWOIK-RNODOKPDSA-N 0 0 448.500 4.258 50 30 IIEARN CCN(CC)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c(O)c1 ZINC000008872113 569480851 /nfs/dbraw/zinc/48/08/51/569480851.db2.gz OIAMBEGCMCMBRS-KOEQRZSOSA-N 0 0 446.559 4.213 50 30 IIEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000008881380 569482880 /nfs/dbraw/zinc/48/28/80/569482880.db2.gz XSNCDFUNDMTYPG-UHFFFAOYSA-N 0 0 429.270 4.065 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008915088 569485526 /nfs/dbraw/zinc/48/55/26/569485526.db2.gz XFZHWTBZPWTJIA-QHCPKHFHSA-N 0 0 445.519 4.259 50 30 IIEARN COc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1Cl ZINC000040072389 569485948 /nfs/dbraw/zinc/48/59/48/569485948.db2.gz PDXIMYLYAGBNCK-UHFFFAOYSA-N 0 0 426.860 4.323 50 30 IIEARN N#CC1(C#N)[C@H]2C=Cc3ncccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008926447 569487315 /nfs/dbraw/zinc/48/73/15/569487315.db2.gz KNIHQJGNRLERTR-SMIHKQSGSA-N 0 0 447.454 4.274 50 30 IIEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951447 569489853 /nfs/dbraw/zinc/48/98/53/569489853.db2.gz KAVPYHGVWJEDGG-FPQGOQEYSA-N 0 0 435.962 4.431 50 30 IIEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000008982075 569494491 /nfs/dbraw/zinc/49/44/91/569494491.db2.gz DXRWJQIZDAXEIC-SFHVURJKSA-N 0 0 425.579 4.373 50 30 IIEARN C=C(C)COc1cc2oc(=O)c(CC(=O)N=c3[nH]c4ccccc4[nH]3)c(C)c2cc1Cl ZINC000009060425 569499425 /nfs/dbraw/zinc/49/94/25/569499425.db2.gz MVHRFOSZVNYDOY-UHFFFAOYSA-N 0 0 437.883 4.189 50 30 IIEARN C/C(=N/OCc1nc2c3c(C)c(C)n(Cc4ccncc4)c3ncn2n1)c1ccccc1 ZINC000009061096 569499581 /nfs/dbraw/zinc/49/95/81/569499581.db2.gz AHDZDLIOKBNXAR-RHANQZHGSA-N 0 0 425.496 4.080 50 30 IIEARN C=CCn1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nnc1-c1ccc(F)cc1 ZINC000009119264 569503533 /nfs/dbraw/zinc/50/35/33/569503533.db2.gz QDFJENDCUCDEFI-UHFFFAOYSA-N 0 0 427.892 4.452 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2OCC(C)(C)C1=O ZINC000009166996 569508966 /nfs/dbraw/zinc/50/89/66/569508966.db2.gz QHWDAMLESXMYLH-UHFFFAOYSA-N 0 0 440.565 4.304 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3cc(Cl)ccc3C)cc2OCC(C)(C)C1=O ZINC000009167195 569508982 /nfs/dbraw/zinc/50/89/82/569508982.db2.gz IXTDIDJQMWOHDH-UHFFFAOYSA-N 0 0 434.945 4.387 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3cc(Cl)ccc3C)ccc2OCC(C)(C)C1=O ZINC000009171457 569509382 /nfs/dbraw/zinc/50/93/82/569509382.db2.gz WIOXGRAMKZCRBF-UHFFFAOYSA-N 0 0 434.945 4.387 50 30 IIEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3ccc(CCO)cc3)c(C)c2cc1Cl ZINC000009184094 569509950 /nfs/dbraw/zinc/50/99/50/569509950.db2.gz YUOOELDLDFWNCS-UHFFFAOYSA-N 0 0 441.911 4.426 50 30 IIEARN Cc1ccc(CNC(=O)c2ccccc2NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000009209235 569511541 /nfs/dbraw/zinc/51/15/41/569511541.db2.gz CWTQQBSGQXWUOX-UHFFFAOYSA-N 0 0 444.560 4.398 50 30 IIEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1 ZINC000009216028 569512078 /nfs/dbraw/zinc/51/20/78/569512078.db2.gz RNUJKTAUFGGGHG-BMZJSHLCSA-N 0 0 441.365 4.395 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](C)C(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000009220102 569512556 /nfs/dbraw/zinc/51/25/56/569512556.db2.gz ZZKDVGAPNJGLNF-KRWDZBQOSA-N 0 0 434.521 4.107 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000009234333 569513984 /nfs/dbraw/zinc/51/39/84/569513984.db2.gz CNFKKBZASJFWES-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009234897 569513995 /nfs/dbraw/zinc/51/39/95/569513995.db2.gz MFUVUOHVKIHNBY-SFHVURJKSA-N 0 0 435.461 4.451 50 30 IIEARN Cc1nn(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)c(C)c1Cl ZINC000009248850 569515484 /nfs/dbraw/zinc/51/54/84/569515484.db2.gz BFXDBQFTQWEZQG-UHFFFAOYSA-N 0 0 436.899 4.246 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009253411 569516218 /nfs/dbraw/zinc/51/62/18/569516218.db2.gz IFILDMWVEJEHDO-KGLIPLIRSA-N 0 0 431.627 4.308 50 30 IIEARN COc1ccc([C@@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 ZINC000009282866 569518702 /nfs/dbraw/zinc/51/87/02/569518702.db2.gz MQFYKRKOMCUPSW-RBUKOAKNSA-N 0 0 425.575 4.376 50 30 IIEARN COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN23)cc1 ZINC000009331750 569523048 /nfs/dbraw/zinc/52/30/48/569523048.db2.gz CTNZWWMOANDXMJ-BFLUCZKCSA-N 0 0 432.483 4.468 50 30 IIEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O ZINC000009380302 569527869 /nfs/dbraw/zinc/52/78/69/569527869.db2.gz YECGFZALQKUVGV-VBFAIDSNSA-N 0 0 429.517 4.477 50 30 IIEARN CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009424322 569533041 /nfs/dbraw/zinc/53/30/41/569533041.db2.gz BNJNHSZAMVAYDK-ONRUDAJHSA-N 0 0 441.553 4.347 50 30 IIEARN CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000009424323 569533065 /nfs/dbraw/zinc/53/30/65/569533065.db2.gz BNJNHSZAMVAYDK-HVAUEGPVSA-N 0 0 441.553 4.347 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cccc(OC)c1OC ZINC000009517165 569543563 /nfs/dbraw/zinc/54/35/63/569543563.db2.gz AKIBCWFOHFAVAV-MBSDFSHPSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl ZINC000009642442 569555838 /nfs/dbraw/zinc/55/58/38/569555838.db2.gz CYRBMNPBEHNPAN-UHFFFAOYSA-N 0 0 435.958 4.010 50 30 IIEARN CCOC(=O)c1sc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c(C#N)c1C ZINC000009663426 569557245 /nfs/dbraw/zinc/55/72/45/569557245.db2.gz GTKYIFKIXIWDPZ-UHFFFAOYSA-N 0 0 448.500 4.353 50 30 IIEARN C[C@H](Sc1nnc(-c2cccnc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009727914 569564056 /nfs/dbraw/zinc/56/40/56/569564056.db2.gz SNIDTCHLXPEGFL-ZDUSSCGKSA-N 0 0 438.582 4.198 50 30 IIEARN Cc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788909 569567991 /nfs/dbraw/zinc/56/79/91/569567991.db2.gz ZFFNFWKNBLPHGF-CQSZACIVSA-N 0 0 438.582 4.292 50 30 IIEARN COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000009851400 569571468 /nfs/dbraw/zinc/57/14/68/569571468.db2.gz MVUXUSXSOXQJFI-PJXFJRINSA-N 0 0 445.928 4.025 50 30 IIEARN CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCc1c(F)c(F)c(F)c(F)c1F ZINC000009958290 569574884 /nfs/dbraw/zinc/57/48/84/569574884.db2.gz WXXKBXYPZFKUBH-KRWDZBQOSA-N 0 0 437.311 4.158 50 30 IIEARN C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC ZINC000013471646 518317669 /nfs/dbraw/zinc/31/76/69/518317669.db2.gz IMCFVMXMGABFRP-FQEVSTJZSA-N 0 0 439.899 4.017 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(C(=O)OC)cc3)c(=O)oc2c1 ZINC000012893933 518616997 /nfs/dbraw/zinc/61/69/97/518616997.db2.gz BTZJFBBLLSPYNF-UHFFFAOYSA-N 0 0 435.476 4.414 50 30 biogenic IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C(C)=O ZINC000036117109 518752633 /nfs/dbraw/zinc/75/26/33/518752633.db2.gz JRSVAOMIJMJKPP-JOCHJYFZSA-N 0 0 426.582 4.411 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013043473 518827278 /nfs/dbraw/zinc/82/72/78/518827278.db2.gz RBSWHHVZYQJTBZ-PJICLEDRSA-N 0 0 441.559 4.144 50 30 IIEARN C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCC)C1=O ZINC000016753641 518878684 /nfs/dbraw/zinc/87/86/84/518878684.db2.gz CKXLTJKCVIBCFI-RUZDIDTESA-N 0 0 448.906 4.479 50 30 IIEARN C=CCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002178364 518886609 /nfs/dbraw/zinc/88/66/09/518886609.db2.gz BVAOEJPEOKPPND-UHFFFAOYSA-N 0 0 447.771 4.140 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2 ZINC000037604106 518915694 /nfs/dbraw/zinc/91/56/94/518915694.db2.gz ISPINVVGEVRQMF-DNQXCXABSA-N 0 0 438.543 4.415 50 30 IIEARN C=CCNC(=O)[C@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1ccc(OC)cc1 ZINC000012745747 518926639 /nfs/dbraw/zinc/92/66/39/518926639.db2.gz IGRWGVOMLJVYTO-AWEZNQCLSA-N 0 0 443.594 4.109 50 30 IIEARN C=CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC ZINC000002142784 519004169 /nfs/dbraw/zinc/00/41/69/519004169.db2.gz SMSNXIJYHIUNRD-PILJQMSFSA-N 0 0 439.917 4.291 50 30 IIEARN C=CCOc1ccc(/C=C2/C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc1OC ZINC000041108431 519012415 /nfs/dbraw/zinc/01/24/15/519012415.db2.gz QPFLVHATSSKXPS-LQFYYXEQSA-N 0 0 438.534 4.183 50 30 IIEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)cc1 ZINC000002431220 519044787 /nfs/dbraw/zinc/04/47/87/519044787.db2.gz PDSOLNYZAYITGF-LJQANCHMSA-N 0 0 431.473 4.268 50 30 IIEARN C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3cccc(C)c3)CC2)C1=O ZINC000020311078 519065784 /nfs/dbraw/zinc/06/57/84/519065784.db2.gz HSGHRZVAWVZMBH-HAVVHWLPSA-N 0 0 449.576 4.376 50 30 IIEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(OC)ccc1OC1CCN(C(=O)C2CC2)CC1 ZINC000012439868 519107266 /nfs/dbraw/zinc/10/72/66/519107266.db2.gz QDCPQQPOEKPAKG-UYAOXDASSA-N 0 0 438.568 4.210 50 30 IIEARN C=CCc1ccc(OCCOc2cccc(C=C3SC(=S)NC3=O)c2)c(OC)c1 ZINC000015800237 519139494 /nfs/dbraw/zinc/13/94/94/519139494.db2.gz HGLDDIUSCIIHTR-ZHZULCJRSA-N 0 0 427.547 4.370 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002623300 519201098 /nfs/dbraw/zinc/20/10/98/519201098.db2.gz BQQATVPWWQHEOR-CQSZACIVSA-N 0 0 429.567 4.397 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1[C@H]1COc2ccccc2O1 ZINC000013116218 519202262 /nfs/dbraw/zinc/20/22/62/519202262.db2.gz OUOWQOAQRYISFS-OAQYLSRUSA-N 0 0 448.548 4.048 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1sc2ncccc2c1N ZINC000064794662 519221805 /nfs/dbraw/zinc/22/18/05/519221805.db2.gz SKEIUQRQXBMDFJ-UHFFFAOYSA-N 0 0 440.529 4.193 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccccc1 ZINC000019636777 519229511 /nfs/dbraw/zinc/22/95/11/519229511.db2.gz CGXLUOANEPOFFU-UHFFFAOYSA-N 0 0 442.566 4.272 50 30 IIEARN C=CCn1c(SCc2nc(-c3ccc(C)c(C)c3)no2)nc2cc3c(cc2c1=O)OCO3 ZINC000033279722 519247385 /nfs/dbraw/zinc/24/73/85/519247385.db2.gz IOFFFTCCYTVSEO-UHFFFAOYSA-N 0 0 448.504 4.270 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008936145 519251779 /nfs/dbraw/zinc/25/17/79/519251779.db2.gz VMEHVKKOWZXUGR-IFXJQAMLSA-N 0 0 440.500 4.235 50 30 IIEARN C=CCn1cc(Br)c(NC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)n1 ZINC000095996416 519276065 /nfs/dbraw/zinc/27/60/65/519276065.db2.gz HHBPFVSEBPRNTR-MRXNPFEDSA-N 0 0 435.322 4.218 50 30 IIEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(Cl)c1 ZINC000020169152 519972227 /nfs/dbraw/zinc/97/22/27/519972227.db2.gz DTJOWWBJRONBSI-NRFANRHFSA-N 0 0 433.932 4.286 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1c(F)cccc1Cl ZINC000033936465 520211907 /nfs/dbraw/zinc/21/19/07/520211907.db2.gz QHGBBFNGJGFCPT-VATIQMLTSA-N 0 0 449.906 4.045 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3cccc(F)c3)C2=O)cc1 ZINC000013144078 520385208 /nfs/dbraw/zinc/38/52/08/520385208.db2.gz AZTMNOMWVJTXIT-LJQANCHMSA-N 0 0 429.517 4.277 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000012411323 520398744 /nfs/dbraw/zinc/39/87/44/520398744.db2.gz ATIKYYVGRUAJFJ-KHUIZHDGSA-N 0 0 441.553 4.464 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2ccccc2c1 ZINC000020029025 520502768 /nfs/dbraw/zinc/50/27/68/520502768.db2.gz YYTLTLVUENNVMP-OTPBECDQSA-N 0 0 433.504 4.016 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)cs1 ZINC000012412773 520530864 /nfs/dbraw/zinc/53/08/64/520530864.db2.gz OAGAJRJCCZJYHH-OAQYLSRUSA-N 0 0 449.532 4.000 50 30 IIEARN CCOc1c(Br)cc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000096920157 520590355 /nfs/dbraw/zinc/59/03/55/520590355.db2.gz LRGYKGGAERBCAC-XQRVVYSFSA-N 0 0 432.270 4.083 50 30 IIEARN CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000101617452 520612243 /nfs/dbraw/zinc/61/22/43/520612243.db2.gz NHDCJFMLCSDPQW-ZFGLAFRWSA-N 0 0 436.508 4.325 50 30 IIEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000016212822 520895013 /nfs/dbraw/zinc/89/50/13/520895013.db2.gz ZNNVQATYOBZSLS-JOCHJYFZSA-N 0 0 439.508 4.099 50 30 IIEARN CCN(c1ccccc1)c1nc(C(=N)NOC(=O)C(C)C)nc(N(CC)c2ccccc2)n1 ZINC000012411839 521500950 /nfs/dbraw/zinc/50/09/50/521500950.db2.gz POUJUSUTHXFNBT-UHFFFAOYSA-N 0 0 447.543 4.007 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccccc2CC)c(C)n1 ZINC000032972976 521650880 /nfs/dbraw/zinc/65/08/80/521650880.db2.gz QOMBOPDLGFKNPK-UHFFFAOYSA-N 0 0 447.539 4.291 50 30 IIEARN CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)C(C(=O)OC)=C1C ZINC000035712430 521701322 /nfs/dbraw/zinc/70/13/22/521701322.db2.gz DUFSWPPXYSICFK-OAQYLSRUSA-N 0 0 447.495 4.126 50 30 IIEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000252622011 522084807 /nfs/dbraw/zinc/08/48/07/522084807.db2.gz NMNPDQAGTUKZRB-QWQVIQCHSA-N 0 0 446.912 4.378 50 30 IIEARN CN(CC(=O)Nc1ccccc1SCC#N)CC(=O)Nc1c(Cl)cccc1Cl ZINC000013038106 522520641 /nfs/dbraw/zinc/52/06/41/522520641.db2.gz BQWNVKXOZFOKSD-UHFFFAOYSA-N 0 0 437.352 4.118 50 30 IIEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009850526 522741455 /nfs/dbraw/zinc/74/14/55/522741455.db2.gz QKXOPCJFTDMMAN-HBAVDNSESA-N 0 0 434.876 4.308 50 30 IIEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1 ZINC000001445562 522892924 /nfs/dbraw/zinc/89/29/24/522892924.db2.gz WRUAZECIHZRMLX-SFHVURJKSA-N 0 0 443.425 4.055 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(Cl)cc1 ZINC000002502629 522893513 /nfs/dbraw/zinc/89/35/13/522893513.db2.gz SOMIJQFSDKLLGB-FQEVSTJZSA-N 0 0 439.895 4.383 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)N(C)CCC#N)n2[C@H]2CCCC[C@H]2C)cc1 ZINC000007239046 523257047 /nfs/dbraw/zinc/25/70/47/523257047.db2.gz ZNTONAIWYRZXTQ-APWZRJJASA-N 0 0 427.574 4.169 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc(O)cc1 ZINC000013451530 523277911 /nfs/dbraw/zinc/27/79/11/523277911.db2.gz PDRCSSJFHPAZHX-JOCHJYFZSA-N 0 0 439.508 4.103 50 30 IIEARN COc1ccc(-n2c(SC[C@@H](C#N)CCC#N)nc3sc4c(c3c2=O)CCC4)cc1 ZINC000012780828 523322616 /nfs/dbraw/zinc/32/26/16/523322616.db2.gz LLSXLLSSUHKXFP-CQSZACIVSA-N 0 0 436.562 4.480 50 30 IIEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3ccncc3)C4)C2=O)cc1OC ZINC000057173286 523411263 /nfs/dbraw/zinc/41/12/63/523411263.db2.gz RTXAJQZBTFWUDM-FOKLQQMPSA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCC3)C2=O)c(OC)c1OC ZINC000020611265 523423256 /nfs/dbraw/zinc/42/32/56/523423256.db2.gz UQGOOCHRVVKHIU-MOSHPQCFSA-N 0 0 425.481 4.020 50 30 biogenic IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cccc(OC)c2)c1C ZINC000032973193 523634663 /nfs/dbraw/zinc/63/46/63/523634663.db2.gz UCGDSPNNWJSOOU-UHFFFAOYSA-N 0 0 437.519 4.108 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Cl)OCO2 ZINC000012385032 523669442 /nfs/dbraw/zinc/66/94/42/523669442.db2.gz UFPSIIOJOXIKRI-VKFHIQHVSA-N 0 0 440.883 4.300 50 30 IIEARN CC[C@H](C)C(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000014671539 523820700 /nfs/dbraw/zinc/82/07/00/523820700.db2.gz RBZVAAQCBKIROA-ZDUSSCGKSA-N 0 0 426.952 4.401 50 30 IIEARN CCc1ccc(/N=C2/c3ccccc3N(CN3CCC[C@@H](C(=O)N(CC)CC)C3)C2=O)cc1 ZINC000039379272 523875338 /nfs/dbraw/zinc/87/53/38/523875338.db2.gz WMRUNPLAOOYTCJ-SFYCHCKNSA-N 0 0 446.595 4.254 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000002190940 523969714 /nfs/dbraw/zinc/96/97/14/523969714.db2.gz RLHGIYCAVXZGTD-KSFYIVLOSA-N 0 0 439.533 4.005 50 30 IIEARN COc1cccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(Oc4ccccc4)cc3)=N2)c1OC ZINC000020530880 524114113 /nfs/dbraw/zinc/11/41/13/524114113.db2.gz KGAIARQAHIOOIC-FQEVSTJZSA-N 0 0 445.475 4.418 50 30 IIEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002245615 524156318 /nfs/dbraw/zinc/15/63/18/524156318.db2.gz PSJIPCJDXZSNRW-OCSSWDANSA-N 0 0 448.530 4.330 50 30 IIEARN COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)N(CCC#N)CCC#N ZINC000022166531 524298744 /nfs/dbraw/zinc/29/87/44/524298744.db2.gz TXFJDNQBNJNMKY-UHFFFAOYSA-N 0 0 445.548 4.296 50 30 IIEARN COc1ccc(NC(C)=O)cc1N1C(=O)C(=O)C(=C(O)C2CC2)[C@H]1c1ccc(C)cc1C ZINC000058308595 524667606 /nfs/dbraw/zinc/66/76/06/524667606.db2.gz JSQLGMRNWGAMDY-JOCHJYFZSA-N 0 0 434.492 4.150 50 30 IIEARN Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 ZINC000034851974 524735914 /nfs/dbraw/zinc/73/59/14/524735914.db2.gz CJUDYYGBERQMHT-HNNXBMFYSA-N 0 0 443.016 4.467 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)c1 ZINC000054333092 524800600 /nfs/dbraw/zinc/80/06/00/524800600.db2.gz OEMWXLFVUPTTRZ-KSEXSDGBSA-N 0 0 444.487 4.376 50 30 biogenic IIEARN Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c1ncn(-c1ccccc1)c2=O ZINC000002402665 525042753 /nfs/dbraw/zinc/04/27/53/525042753.db2.gz XYOGRZOGXZPNKM-RWPZCVJISA-N 0 0 430.471 4.474 50 30 IIEARN Cc1cc(N2CCC[C@H](c3nnc4n3CCCCC4)C2)n2c3ccccc3nc2c1C#N ZINC000022881948 525073126 /nfs/dbraw/zinc/07/31/26/525073126.db2.gz GJRXFHMUDSRFDG-SFHVURJKSA-N 0 0 425.540 4.370 50 30 IIEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 ZINC000013568589 525402679 /nfs/dbraw/zinc/40/26/79/525402679.db2.gz PKNBOZRIHOIBII-DYESRHJHSA-N 0 0 435.520 4.495 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(C(C)(C)C)[nH]2)c1C#N ZINC000012259940 525685560 /nfs/dbraw/zinc/68/55/60/525685560.db2.gz BLNCOPVLDOUTRL-UHFFFAOYSA-N 0 0 440.548 4.310 50 30 IIEARN N#CCCn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccccc2)n1 ZINC000009510561 526467707 /nfs/dbraw/zinc/46/77/07/526467707.db2.gz AJEQOQVHKVIOBW-UHFFFAOYSA-N 0 0 442.260 4.321 50 30 IIEARN N#C[C@@H](C(=O)NCc1ccc(OCc2cccnc2)cc1)c1nc2cc(F)ccc2s1 ZINC000095453885 526491837 /nfs/dbraw/zinc/49/18/37/526491837.db2.gz FRVXDWBRCRKDDA-IBGZPJMESA-N 0 0 432.480 4.333 50 30 IIEARN N#C[C@@H](COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1)Cc1ccc(F)cc1 ZINC000058026986 526494518 /nfs/dbraw/zinc/49/45/18/526494518.db2.gz AYLIJBSNPVJSMK-IBGZPJMESA-N 0 0 442.446 4.161 50 30 IIEARN Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)cc1 ZINC000039517802 526521696 /nfs/dbraw/zinc/52/16/96/526521696.db2.gz UJNDXGFOKSHILV-IBGZPJMESA-N 0 0 447.491 4.363 50 30 IIEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000018122820 526753509 /nfs/dbraw/zinc/75/35/09/526753509.db2.gz GCELAFDVAXLMCB-UHFFFAOYSA-N 0 0 426.879 4.001 50 30 IIEARN N=C(NOC(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1 ZINC000012369911 526805425 /nfs/dbraw/zinc/80/54/25/526805425.db2.gz YSYSVLFBPPWXDL-UHFFFAOYSA-N 0 0 449.816 4.046 50 30 IIEARN O=C1Nc2ccc(Br)cc2C1=NNc1ncnc2sc3c(c21)CCCC3 ZINC000013564570 527088496 /nfs/dbraw/zinc/08/84/96/527088496.db2.gz UCBUPEPKYPZIJD-UHFFFAOYSA-N 0 0 428.315 4.101 50 30 IIEARN O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000008781820 527378630 /nfs/dbraw/zinc/37/86/30/527378630.db2.gz DDBBQFDJELHDPN-IENXAOORSA-N 0 0 437.405 4.061 50 30 IIEARN Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C2C(=O)CCCC2=Nc2nc(C(F)(F)F)nn21 ZINC000012820582 527546402 /nfs/dbraw/zinc/54/64/02/527546402.db2.gz QBDJHCJPDIIMLP-GOSISDBHSA-N 0 0 428.418 4.121 50 30 IIEARN Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200654 527562364 /nfs/dbraw/zinc/56/23/64/527562364.db2.gz JSMQERGMOKIAOP-APPDUMDISA-N 0 0 431.443 4.356 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000000969322 555591154 /nfs/dbraw/zinc/59/11/54/555591154.db2.gz FSEKZYLUVPACJP-XMMPIXPASA-N 0 0 433.504 4.415 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000969327 555591165 /nfs/dbraw/zinc/59/11/65/555591165.db2.gz FMLJYCUFSARECD-VWLOTQADSA-N 0 0 447.531 4.458 50 30 IIEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)ON=C2C3CC4CC(C3)CC2C4)cc1 ZINC000001037255 555608500 /nfs/dbraw/zinc/60/85/00/555608500.db2.gz LMBYKDKBPJPVDB-UHFFFAOYSA-N 0 0 432.586 4.466 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1F ZINC000001129925 555643660 /nfs/dbraw/zinc/64/36/60/555643660.db2.gz ZWRTZDDPVHNKRD-OAQYLSRUSA-N 0 0 436.414 4.147 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1OC ZINC000001154554 555658084 /nfs/dbraw/zinc/65/80/84/555658084.db2.gz VAPUTWYEIUWWGL-JOCHJYFZSA-N 0 0 444.487 4.186 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000001167844 555665037 /nfs/dbraw/zinc/66/50/37/555665037.db2.gz NZMDUAJWULMCPB-QFIPXVFZSA-N 0 0 432.451 4.398 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001201814 555678758 /nfs/dbraw/zinc/67/87/58/555678758.db2.gz UZMAEXUYGLAWJQ-VWLOTQADSA-N 0 0 446.547 4.473 50 30 IIEARN O=S(=O)(N/N=C/c1ccccc1OCc1cccc(Br)c1)c1ccccc1 ZINC000001216309 555683982 /nfs/dbraw/zinc/68/39/82/555683982.db2.gz DWASFYDYIKZOKX-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1CSc1ccccn1 ZINC000001217149 555684492 /nfs/dbraw/zinc/68/44/92/555684492.db2.gz RAVMIFOFFIRXLF-YDZHTSKRSA-N 0 0 447.969 4.348 50 30 IIEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(OC)c1OC ZINC000001253737 555687741 /nfs/dbraw/zinc/68/77/41/555687741.db2.gz OUFRNEHHDUCJKN-ZVBGSRNCSA-N 0 0 439.324 4.449 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001438598 555697141 /nfs/dbraw/zinc/69/71/41/555697141.db2.gz CQOCVPBYXNVPDE-QMHKHESXSA-N 0 0 448.475 4.138 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002055255 555730346 /nfs/dbraw/zinc/73/03/46/555730346.db2.gz YGWXTNLCOQROKU-FQEVSTJZSA-N 0 0 443.540 4.270 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002055332 555730577 /nfs/dbraw/zinc/73/05/77/555730577.db2.gz ATFUMQGFGILGDI-FQEVSTJZSA-N 0 0 441.524 4.046 50 30 IIEARN Cc1cccn2c(=O)c(/C=N/c3cccc([N+](=O)[O-])c3)c(Nc3cccc([N+](=O)[O-])c3)nc12 ZINC000002273387 555764306 /nfs/dbraw/zinc/76/43/06/555764306.db2.gz DDDOPLYMICKWGG-YDZHTSKRSA-N 0 0 444.407 4.314 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(C(C)(C)C)cc2)n(-c2ccccc2C)c1=O ZINC000034693400 555806527 /nfs/dbraw/zinc/80/65/27/555806527.db2.gz RVKIQJOEAHWNTL-UHFFFAOYSA-N 0 0 428.536 4.189 50 30 IIEARN COc1cccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000002784195 555820157 /nfs/dbraw/zinc/82/01/57/555820157.db2.gz BBCMNOWTDKLDSA-DEOSSOPVSA-N 0 0 433.504 4.285 50 30 IIEARN CCCCN1C(=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002870632 555849653 /nfs/dbraw/zinc/84/96/53/555849653.db2.gz UGWZANWSEXADIR-OAQYLSRUSA-N 0 0 428.495 4.270 50 30 IIEARN CCOc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067862 555957829 /nfs/dbraw/zinc/95/78/29/555957829.db2.gz LSYYKARBUHEXHS-GAJHUEQPSA-N 0 0 439.552 4.412 50 30 biogenic IIEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006143647 556077866 /nfs/dbraw/zinc/07/78/66/556077866.db2.gz LPRMSKACQFWFCI-SFHVURJKSA-N 0 0 441.553 4.244 50 30 IIEARN COc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000002791640 556144057 /nfs/dbraw/zinc/14/40/57/556144057.db2.gz KNFUQHQMMPEUKW-LSHDLFTRSA-N 0 0 449.439 4.316 50 30 IIEARN COCCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 ZINC000008400404 556165941 /nfs/dbraw/zinc/16/59/41/556165941.db2.gz UZZHNTROEXZQBA-WJCPARMISA-N 0 0 433.327 4.405 50 30 IIEARN Cn1nc(C(F)(F)F)c2cc(C(=O)ONC(=N)c3ccc(C(F)(F)F)cc3)sc21 ZINC000008618119 556192835 /nfs/dbraw/zinc/19/28/35/556192835.db2.gz VSFPPJJOEZCNTG-UHFFFAOYSA-N 0 0 436.337 4.150 50 30 IIEARN N=C(NOC(=O)c1ccccc1Cl)c1nccnc1Oc1cccc(C(F)(F)F)c1 ZINC000008648511 556196277 /nfs/dbraw/zinc/19/62/77/556196277.db2.gz BMHPNTLYWVTVEB-UHFFFAOYSA-N 0 0 436.777 4.418 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008738532 556205512 /nfs/dbraw/zinc/20/55/12/556205512.db2.gz AEURQCRTBBWPAS-JOCHJYFZSA-N 0 0 449.482 4.090 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(C)c1 ZINC000008740893 556206552 /nfs/dbraw/zinc/20/65/52/556206552.db2.gz NZJWDJPRFSARRF-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN COc1cc(OC)c([C@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009410006 556288191 /nfs/dbraw/zinc/28/81/91/556288191.db2.gz MQTBEUSVPVUVLU-FYSMJZIKSA-N 0 0 446.507 4.028 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000009580928 556300362 /nfs/dbraw/zinc/30/03/62/556300362.db2.gz PMRXCKKLIORPCN-FQEVSTJZSA-N 0 0 429.900 4.354 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000009600751 556302131 /nfs/dbraw/zinc/30/21/31/556302131.db2.gz YONKKIDANWWMTE-MHECFPHRSA-N 0 0 433.504 4.326 50 30 IIEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 ZINC000013843758 556318172 /nfs/dbraw/zinc/31/81/72/556318172.db2.gz PGKXYBBPLBCLMJ-BLFRMDKKSA-N 0 0 442.562 4.105 50 30 IIEARN N#C[C@H](c1nc2ccccc2nc1NCc1cccs1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765204 556332623 /nfs/dbraw/zinc/33/26/23/556332623.db2.gz PPLDMXLLKPFVHX-LJQANCHMSA-N 0 0 438.509 4.481 50 30 IIEARN O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000011340487 556340681 /nfs/dbraw/zinc/34/06/81/556340681.db2.gz WPHJNDCAFJNKJC-LJQANCHMSA-N 0 0 449.507 4.471 50 30 IIEARN Cc1ccc(-c2ccsc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000014168189 556380550 /nfs/dbraw/zinc/38/05/50/556380550.db2.gz BFEDEGRZXZQAAG-UHFFFAOYSA-N 0 0 439.562 4.446 50 30 IIEARN C=CCNc1nnc(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)s1 ZINC000032671792 556414167 /nfs/dbraw/zinc/41/41/67/556414167.db2.gz BYYZNCRBQWRACJ-CYBMUJFWSA-N 0 0 431.568 4.261 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972264 556590091 /nfs/dbraw/zinc/59/00/91/556590091.db2.gz XPTVTDHPRWQTJU-UHFFFAOYSA-N 0 0 439.947 4.487 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1c(C)nn(CC)c1C ZINC000032971838 556590263 /nfs/dbraw/zinc/59/02/63/556590263.db2.gz PMRRSTPLKLZDMG-UHFFFAOYSA-N 0 0 447.539 4.209 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972886 556591602 /nfs/dbraw/zinc/59/16/02/556591602.db2.gz BWQXFFDSXKWXDP-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973077 556592673 /nfs/dbraw/zinc/59/26/73/556592673.db2.gz ZRVBRURIBXQIHY-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(F)cc2)c1C ZINC000032973426 556594309 /nfs/dbraw/zinc/59/43/09/556594309.db2.gz DTBQVWRXYXEWCV-UHFFFAOYSA-N 0 0 437.519 4.108 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000016677240 556622691 /nfs/dbraw/zinc/62/26/91/556622691.db2.gz UBECLZNRVVYWIX-JOCHJYFZSA-N 0 0 445.581 4.358 50 30 IIEARN CC(C)c1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000100631607 556636619 /nfs/dbraw/zinc/63/66/19/556636619.db2.gz IVURXRCPKHBKEP-MRXNPFEDSA-N 0 0 430.327 4.263 50 30 IIEARN N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCC2 ZINC000011852311 556661377 /nfs/dbraw/zinc/66/13/77/556661377.db2.gz JSCXTYODMUTWGJ-UHFFFAOYSA-N 0 0 449.557 4.112 50 30 IIEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC ZINC000100778798 556669520 /nfs/dbraw/zinc/66/95/20/556669520.db2.gz KFSKGQMNDBLJHP-UHFFFAOYSA-N 0 0 431.492 4.154 50 30 biogenic IIEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000018082434 556683416 /nfs/dbraw/zinc/68/34/16/556683416.db2.gz RUVLGXFMGDWFQE-HSZRJFAPSA-N 0 0 447.535 4.347 50 30 IIEARN O=C1CCCC2=C1[C@@H](c1cccnc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000018087608 556683556 /nfs/dbraw/zinc/68/35/56/556683556.db2.gz QGPITIDSRIQNKD-GOSISDBHSA-N 0 0 434.496 4.161 50 30 IIEARN Cc1cc(C)c(C#N)c(SCCC(=O)OCC(=O)c2ccc(Br)cc2)n1 ZINC000013579587 556698456 /nfs/dbraw/zinc/69/84/56/556698456.db2.gz YHICFCQOMFDSFI-UHFFFAOYSA-N 0 0 433.327 4.241 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019761138 556719490 /nfs/dbraw/zinc/71/94/90/556719490.db2.gz OFZGERXMSRETKW-VBKZILBWSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000019287943 556728556 /nfs/dbraw/zinc/72/85/56/556728556.db2.gz QZGOXYZDLRDGDS-GOSISDBHSA-N 0 0 434.330 4.379 50 30 IIEARN Cc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2cccc(Cl)c2)n1C ZINC000003504325 556816879 /nfs/dbraw/zinc/81/68/79/556816879.db2.gz YJCFUBPFWJGSQI-UHFFFAOYSA-N 0 0 425.945 4.483 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019855097 556931100 /nfs/dbraw/zinc/93/11/00/556931100.db2.gz SSXCLMWWITYXMJ-DEOSSOPVSA-N 0 0 433.504 4.415 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019867172 556934640 /nfs/dbraw/zinc/93/46/40/556934640.db2.gz CEJHTXBETMKFLD-BXKMTCNYSA-N 0 0 433.504 4.238 50 30 IIEARN COc1cc([C@H]2c3c4nc(N)c(C#N)c(C)c4sc3NC3=C2C(=O)CCC3)ccc1O ZINC000020189801 556996085 /nfs/dbraw/zinc/99/60/85/556996085.db2.gz NYVZJJRQIAYSJT-QGZVFWFLSA-N 0 0 432.505 4.337 50 30 IIEARN N#Cc1ccc(N2CCC(C(=O)N(Cc3cccc(Br)c3)C3CC3)CC2)nc1 ZINC000023112973 557003135 /nfs/dbraw/zinc/00/31/35/557003135.db2.gz PGTAMUUETLDGQM-UHFFFAOYSA-N 0 0 439.357 4.123 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccccc1 ZINC000020309130 557007197 /nfs/dbraw/zinc/00/71/97/557007197.db2.gz HCBRSAUVYNVBHU-QFIPXVFZSA-N 0 0 430.504 4.075 50 30 IIEARN CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)c1ccccc1 ZINC000098000454 557011822 /nfs/dbraw/zinc/01/18/22/557011822.db2.gz XLYHLNVORVAILU-GOTSBHOMSA-N 0 0 447.597 4.279 50 30 IIEARN N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000017177971 557030841 /nfs/dbraw/zinc/03/08/41/557030841.db2.gz VVPRFTWVTPSQLE-UHFFFAOYSA-N 0 0 429.567 4.119 50 30 IIEARN COc1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCc2ccccn2)cc1Cl ZINC000046126184 557038207 /nfs/dbraw/zinc/03/82/07/557038207.db2.gz JMZKLRTZJVKFGU-UHFFFAOYSA-N 0 0 430.842 4.420 50 30 IIEARN CCc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NCc2ccccn2)cc1 ZINC000046127013 557038442 /nfs/dbraw/zinc/03/84/42/557038442.db2.gz IOBVLQXMARVMPT-UHFFFAOYSA-N 0 0 429.524 4.309 50 30 IIEARN O=C(N=C(NCc1cccnc1)Nc1ccc(Br)cc1)c1cccc(F)c1 ZINC000046127250 557038732 /nfs/dbraw/zinc/03/87/32/557038732.db2.gz PEONBVQQGOJQTJ-UHFFFAOYSA-N 0 0 427.277 4.381 50 30 IIEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1OC ZINC000046132831 557042570 /nfs/dbraw/zinc/04/25/70/557042570.db2.gz OCJOYOIMBBRLRO-QGZVFWFLSA-N 0 0 431.920 4.043 50 30 IIEARN Cc1cc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccccc1 ZINC000023079664 557062434 /nfs/dbraw/zinc/06/24/34/557062434.db2.gz OGLCATJXHPTJDX-GOSISDBHSA-N 0 0 429.476 4.375 50 30 IIEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000023485255 557094605 /nfs/dbraw/zinc/09/46/05/557094605.db2.gz UKQOKNKGPFYGJU-QFRWRZIMSA-N 0 0 434.592 4.029 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)SC1=S ZINC000033347284 557123057 /nfs/dbraw/zinc/12/30/57/557123057.db2.gz CWRHJQBPTAHYAE-PDGQHHTCSA-N 0 0 429.494 4.441 50 30 IIEARN C=CCn1c(COc2ccccc2F)nnc1SCCC(=O)Nc1ccccc1F ZINC000024830842 557165783 /nfs/dbraw/zinc/16/57/83/557165783.db2.gz RATURIQDILGEEX-UHFFFAOYSA-N 0 0 430.480 4.442 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(Cl)cc1 ZINC000009302866 557185793 /nfs/dbraw/zinc/18/57/93/557185793.db2.gz YCNFOBLTMMFBTQ-UHFFFAOYSA-N 0 0 432.962 4.244 50 30 IIEARN COc1ccc(N=C2C=C(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1 ZINC000100822189 557188489 /nfs/dbraw/zinc/18/84/89/557188489.db2.gz DUNWCJSZEDADOC-ROMGYVFFSA-N 0 0 448.500 4.074 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000096279690 557193890 /nfs/dbraw/zinc/19/38/90/557193890.db2.gz XIYTUWBKMWBCNG-JOCHJYFZSA-N 0 0 431.492 4.053 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973814 557206784 /nfs/dbraw/zinc/20/67/84/557206784.db2.gz LRDZPNCSBMWLFZ-UKUDRTMLSA-N 0 0 436.917 4.326 50 30 IIEARN COc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000000812737 557238060 /nfs/dbraw/zinc/23/80/60/557238060.db2.gz RNXVDOGYGKOSRI-UHFFFAOYSA-N 0 0 447.516 4.387 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000100129474 557241909 /nfs/dbraw/zinc/24/19/09/557241909.db2.gz IRJLYZFJOYIBJV-YJBOKZPZSA-N 0 0 438.911 4.132 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)cc1OC)C1=C(CCCC1=O)N2 ZINC000018197191 557248820 /nfs/dbraw/zinc/24/88/20/557248820.db2.gz ARXCCPMHJQKNBP-QHCPKHFHSA-N 0 0 425.481 4.294 50 30 IIEARN N#Cc1cc(C#N)c(S[C@@H](C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)nc1N ZINC000018227768 557252931 /nfs/dbraw/zinc/25/29/31/557252931.db2.gz UOGSFIQBKUEQIL-HXUWFJFHSA-N 0 0 447.951 4.253 50 30 IIEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@@H]2c2cccc(Br)c2)no1 ZINC000101100224 557255245 /nfs/dbraw/zinc/25/52/45/557255245.db2.gz FSVGNJZWZCFOGW-HVESIFNPSA-N 0 0 443.253 4.273 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3cccc(F)c3)C2=O)cc1 ZINC000100536962 557264009 /nfs/dbraw/zinc/26/40/09/557264009.db2.gz AZTMNOMWVJTXIT-IBGZPJMESA-N 0 0 429.517 4.468 50 30 IIEARN C=CCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1Br ZINC000031205887 557283674 /nfs/dbraw/zinc/28/36/74/557283674.db2.gz CBYUSWCFQBLHIC-UHFFFAOYSA-N 0 0 448.386 4.236 50 30 IIEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101621131 557292472 /nfs/dbraw/zinc/29/24/72/557292472.db2.gz VRHGLNSKBPESKK-HOGKFDNTSA-N 0 0 442.427 4.424 50 30 IIEARN CCCCc1c(C)nc2[nH]c(N(Cc3cccc(C#N)c3)C(=O)C3CCCCC3)nn2c1=O ZINC000101878812 557304635 /nfs/dbraw/zinc/30/46/35/557304635.db2.gz XWTAUHVPBGEIHA-UHFFFAOYSA-N 0 0 446.555 4.054 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000002875468 557313083 /nfs/dbraw/zinc/31/30/83/557313083.db2.gz QVBLVQCXMYXDIG-UHFFFAOYSA-N 0 0 429.571 4.156 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102368892 557318289 /nfs/dbraw/zinc/31/82/89/557318289.db2.gz KJUSMCRYSDVVEH-AYWGPLOBSA-N 0 0 444.487 4.196 50 30 IIEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102487649 557331445 /nfs/dbraw/zinc/33/14/45/557331445.db2.gz LEDSUPVVHINCAV-ZHHPLPSFSA-N 0 0 428.488 4.492 50 30 IIEARN CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 ZINC000014634092 557346329 /nfs/dbraw/zinc/34/63/29/557346329.db2.gz FBQSLNWLJGGZQE-MRXNPFEDSA-N 0 0 433.464 4.417 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000102543370 557348477 /nfs/dbraw/zinc/34/84/77/557348477.db2.gz FWDHCXCPBMDSBE-MOBKVPTQSA-N 0 0 433.460 4.314 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102605654 557358093 /nfs/dbraw/zinc/35/80/93/557358093.db2.gz DWPKUPUSTVQJKD-JBCNATCCSA-N 0 0 432.432 4.372 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)c2c1 ZINC000044167352 557364822 /nfs/dbraw/zinc/36/48/22/557364822.db2.gz WTHUQMZKJXIFPE-UHFFFAOYSA-N 0 0 440.547 4.306 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2c1 ZINC000044167362 557364896 /nfs/dbraw/zinc/36/48/96/557364896.db2.gz NDIMYPDJFPOBAH-UHFFFAOYSA-N 0 0 428.536 4.346 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000102710863 557365392 /nfs/dbraw/zinc/36/53/92/557365392.db2.gz COTMGOYWNGRTMR-ZHHPLPSFSA-N 0 0 437.536 4.413 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102701830 557365727 /nfs/dbraw/zinc/36/57/27/557365727.db2.gz ILMQAIQUFSBQTM-ZHHPLPSFSA-N 0 0 445.519 4.102 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(OC)cc2)C1=O ZINC000100209186 557367489 /nfs/dbraw/zinc/36/74/89/557367489.db2.gz ULYWWVIMFAELTF-ATVHPVEESA-N 0 0 426.450 4.147 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102714349 557374360 /nfs/dbraw/zinc/37/43/60/557374360.db2.gz LNJUQELRSUULSY-JBCNATCCSA-N 0 0 434.448 4.017 50 30 IIEARN C=CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)c(OC)c1 ZINC000033431158 557397325 /nfs/dbraw/zinc/39/73/25/557397325.db2.gz QNVUCKVFFGYTRZ-CQSZACIVSA-N 0 0 428.554 4.259 50 30 IIEARN N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000004909259 557403360 /nfs/dbraw/zinc/40/33/60/557403360.db2.gz ONVUMEWGUZNFTO-OAQYLSRUSA-N 0 0 425.536 4.249 50 30 IIEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C ZINC000102876993 557406691 /nfs/dbraw/zinc/40/66/91/557406691.db2.gz ZQVYWDXYALKQJF-SELCWUDQSA-N 0 0 448.500 4.255 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102882401 557408424 /nfs/dbraw/zinc/40/84/24/557408424.db2.gz ZDIKQVVEULZIIQ-ZHHPLPSFSA-N 0 0 445.519 4.184 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000102884181 557408997 /nfs/dbraw/zinc/40/89/97/557408997.db2.gz LGQXDVPOVHRLEG-YMMFOPJESA-N 0 0 441.483 4.338 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000033627357 557425085 /nfs/dbraw/zinc/42/50/85/557425085.db2.gz HBDCZACYKLILPE-UHFFFAOYSA-N 0 0 447.491 4.353 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(C)cc4)cnn32)cc1 ZINC000044858998 557538294 /nfs/dbraw/zinc/53/82/94/557538294.db2.gz GVQIFRUBQVCERR-QHCPKHFHSA-N 0 0 428.492 4.474 50 30 IIEARN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC ZINC000044843782 557539525 /nfs/dbraw/zinc/53/95/25/557539525.db2.gz HWRXHSGBZYXHAA-BUHFOSPRSA-N 0 0 444.553 4.077 50 30 IIEARN CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2 ZINC000044973521 557541728 /nfs/dbraw/zinc/54/17/28/557541728.db2.gz SGGNURWUNXJKKG-QGZVFWFLSA-N 0 0 438.553 4.490 50 30 IIEARN O=C(N/C(=N/c1ccc(Br)cc1)NCc1ccncc1)c1ccc(F)cc1 ZINC000045939867 557548606 /nfs/dbraw/zinc/54/86/06/557548606.db2.gz ZTSYSMZEYRSETO-UHFFFAOYSA-N 0 0 427.277 4.191 50 30 IIEARN CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000012421073 557837739 /nfs/dbraw/zinc/83/77/39/557837739.db2.gz BSVDPFNPVXIJNA-UHFFFAOYSA-N 0 0 436.537 4.024 50 30 IIEARN Cc1c(Nc2cc(C)c(C#N)c3nc4cc(F)c(F)cc4n32)c(=O)n(-c2ccccc2)n1C ZINC000001427105 562921854 /nfs/dbraw/zinc/92/18/54/562921854.db2.gz GDVFGQKYQXOWOF-UHFFFAOYSA-N 0 0 444.445 4.487 50 30 IIEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2Br)cc1 ZINC000003410510 562935309 /nfs/dbraw/zinc/93/53/09/562935309.db2.gz QNVOZYBQUQJWQO-UHFFFAOYSA-N 0 0 425.286 4.487 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000009177342 562967904 /nfs/dbraw/zinc/96/79/04/562967904.db2.gz AZXVHGLYSPMUHG-JOCHJYFZSA-N 0 0 449.507 4.240 50 30 IIEARN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1 ZINC000013125730 562984851 /nfs/dbraw/zinc/98/48/51/562984851.db2.gz DKKIVFLNXOSVFX-UHFFFAOYSA-N 0 0 427.489 4.242 50 30 IIEARN Oc1ccc(Br)cc1/C=N/CC/N=C/c1cc(Br)ccc1O ZINC000015772474 563017946 /nfs/dbraw/zinc/01/79/46/563017946.db2.gz DBVLIZGESZLWBW-LQGKIZFRSA-N 0 0 426.108 4.161 50 30 IIEARN COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C ZINC000000899392 568635357 /nfs/dbraw/zinc/63/53/57/568635357.db2.gz HTHKTJIANWVHFF-UHFFFAOYSA-N 0 0 439.566 4.033 50 30 IIEARN Cn1c2ccccc2nc1-c1c(N)n(Cc2ccc(Cl)cc2)c2nc(C#N)c(C#N)nc12 ZINC000000937431 568638850 /nfs/dbraw/zinc/63/88/50/568638850.db2.gz YHTIVQTYBRBYCK-UHFFFAOYSA-N 0 0 438.882 4.012 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3ccc(F)cc3)[nH]c(=O)c21 ZINC000086057769 568642535 /nfs/dbraw/zinc/64/25/35/568642535.db2.gz NEEFBGPYWSPZJK-QGZVFWFLSA-N 0 0 437.496 4.240 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccc(C)cc3)[nH]c(=O)c21 ZINC000086057256 568642550 /nfs/dbraw/zinc/64/25/50/568642550.db2.gz YDSIYOBHYMJNRH-SFHVURJKSA-N 0 0 433.533 4.410 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)ccc1OC)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959783 568646486 /nfs/dbraw/zinc/64/64/86/568646486.db2.gz WEZAIUBWTNRPFC-QGZVFWFLSA-N 0 0 441.553 4.100 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000000959844 568646539 /nfs/dbraw/zinc/64/65/39/568646539.db2.gz YXIOWULYFOCLPX-AWEZNQCLSA-N 0 0 432.343 4.209 50 30 IIEARN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc(C)cc(C)c1C#N ZINC000019139231 568745297 /nfs/dbraw/zinc/74/52/97/568745297.db2.gz BKRGCNREAAKUDF-UHFFFAOYSA-N 0 0 427.555 4.213 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1 ZINC000003454824 568749762 /nfs/dbraw/zinc/74/97/62/568749762.db2.gz XSVGDWKMQSXUCN-CYBMUJFWSA-N 0 0 426.473 4.118 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(F)c2)cc1 ZINC000016730595 568792290 /nfs/dbraw/zinc/79/22/90/568792290.db2.gz VQAWSOUEHFPUON-NRFANRHFSA-N 0 0 425.456 4.005 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000016731200 568792548 /nfs/dbraw/zinc/79/25/48/568792548.db2.gz ZESIXULZFJAOKL-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000101238438 568803887 /nfs/dbraw/zinc/80/38/87/568803887.db2.gz YETCQLNOZJVQFP-QGZVFWFLSA-N 0 0 429.517 4.362 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccc(Cl)c1 ZINC000009479428 568818964 /nfs/dbraw/zinc/81/89/64/568818964.db2.gz XXSZLEUXKDWZOH-UHFFFAOYSA-N 0 0 442.928 4.302 50 30 IIEARN C=CCN(C(=O)/C=C/c1cnn(CC)c1C)c1nc(C(F)(F)F)c(C(=O)OCC)s1 ZINC000013961272 568824501 /nfs/dbraw/zinc/82/45/01/568824501.db2.gz VXUIVPLEVRNASQ-CMDGGOBGSA-N 0 0 442.463 4.096 50 30 IIEARN C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1OC ZINC000015010829 568827943 /nfs/dbraw/zinc/82/79/43/568827943.db2.gz JJDKCRCTWAJYQH-YVLHZVERSA-N 0 0 430.938 4.157 50 30 IIEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000016448108 568829757 /nfs/dbraw/zinc/82/97/57/568829757.db2.gz ZLPKHQUJWIBHIT-HXUWFJFHSA-N 0 0 441.915 4.481 50 30 IIEARN C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O ZINC000016701308 568829954 /nfs/dbraw/zinc/82/99/54/568829954.db2.gz BMHJRPVMWAIPTJ-LTGZKZEYSA-N 0 0 433.533 4.109 50 30 IIEARN C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCC)C1=O ZINC000016753638 568830189 /nfs/dbraw/zinc/83/01/89/568830189.db2.gz CKXLTJKCVIBCFI-VWLOTQADSA-N 0 0 448.906 4.479 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc(C)c(C)c2c1=O ZINC000000628431 568832036 /nfs/dbraw/zinc/83/20/36/568832036.db2.gz CQYZKYVBKYMCIC-UHFFFAOYSA-N 0 0 429.567 4.390 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CCCCC3 ZINC000001019729 568832714 /nfs/dbraw/zinc/83/27/14/568832714.db2.gz SDYZOFSAEITQQI-UHFFFAOYSA-N 0 0 431.627 4.408 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O ZINC000001123354 568833101 /nfs/dbraw/zinc/83/31/01/568833101.db2.gz YDTMKCWIFRRDIA-UHFFFAOYSA-N 0 0 428.535 4.007 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(C)c(C)c2c1=O ZINC000001113278 568833166 /nfs/dbraw/zinc/83/31/66/568833166.db2.gz NTVWNTLHKYYNLS-UHFFFAOYSA-N 0 0 445.566 4.009 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000002450340 568835869 /nfs/dbraw/zinc/83/58/69/568835869.db2.gz ATEXEDQNBZHBJZ-UHFFFAOYSA-N 0 0 430.480 4.361 50 30 IIEARN CCCc1cc(=O)[nH]c(NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)n1 ZINC000006143392 568845589 /nfs/dbraw/zinc/84/55/89/568845589.db2.gz KYRFWSOQOIAYBD-ZMOGYAJESA-N 0 0 440.887 4.050 50 30 IIEARN C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(OC2CCCC2)cc1 ZINC000017102590 568851230 /nfs/dbraw/zinc/85/12/30/568851230.db2.gz VLFVAMQTSQBAES-UHFFFAOYSA-N 0 0 438.553 4.454 50 30 IIEARN C=CCn1c(C)cc(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)c1C ZINC000023053539 568859195 /nfs/dbraw/zinc/85/91/95/568859195.db2.gz RRWYZDZTPDDMOX-UHFFFAOYSA-N 0 0 444.578 4.439 50 30 IIEARN C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C ZINC000027194726 568863043 /nfs/dbraw/zinc/86/30/43/568863043.db2.gz FYSRJPVRWIXTBF-MJGOQNOKSA-N 0 0 425.602 4.492 50 30 IIEARN COc1cc(/C=C(\Cl)c2nnc(C(=O)NCc3ccccc3)s2)ccc1OCC#N ZINC000016331416 568877146 /nfs/dbraw/zinc/87/71/46/568877146.db2.gz MICDCMQWCMVZGC-WJDWOHSUSA-N 0 0 440.912 4.116 50 30 IIEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)Cc1ccc(Br)cc1 ZINC000103098851 568900724 /nfs/dbraw/zinc/90/07/24/568900724.db2.gz SWWGIFXJSVOUAA-DEDYPNTBSA-N 0 0 428.326 4.415 50 30 IIEARN N#Cc1ccccc1COc1ccc(C=C2SC(=S)NC2=O)cc1Br ZINC000016449909 568903064 /nfs/dbraw/zinc/90/30/64/568903064.db2.gz CSEJUXAYIHUUCJ-PXNMLYILSA-N 0 0 431.336 4.389 50 30 IIEARN COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCO2)C3=O ZINC000524729511 568903990 /nfs/dbraw/zinc/90/39/90/568903990.db2.gz WJHURTBTPVQBLL-OBLBUWMUSA-N 0 0 443.411 4.227 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1 ZINC000524730642 568904127 /nfs/dbraw/zinc/90/41/27/568904127.db2.gz QRWXVGKZHPZJLW-SNINMWPCSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccc(Cl)cc32)CC1 ZINC000064473771 568930565 /nfs/dbraw/zinc/93/05/65/568930565.db2.gz DQFBWLREMYITNS-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-] ZINC000016692991 568938194 /nfs/dbraw/zinc/93/81/94/568938194.db2.gz UFFGDLPHPASWKF-NSHDSACASA-N 0 0 444.538 4.178 50 30 IIEARN CCCCC(=O)N[C@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F ZINC000002050541 568940420 /nfs/dbraw/zinc/94/04/20/568940420.db2.gz KJNMVACUDHDZOI-SFHVURJKSA-N 0 0 431.480 4.039 50 30 IIEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167266 568967583 /nfs/dbraw/zinc/96/75/83/568967583.db2.gz JLMLEAPJFSZAGF-VWLOTQADSA-N 0 0 431.561 4.332 50 30 IIEARN CCN1CCN(c2oc(-c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)nc2C#N)CC1 ZINC000036367127 569087107 /nfs/dbraw/zinc/08/71/07/569087107.db2.gz GLXSSYAFNDOVLO-UHFFFAOYSA-N 0 0 440.503 4.437 50 30 IIEARN CCOC(=O)c1sc(NCCOC)nc1CSc1nc(C(F)F)cc(C)c1C#N ZINC000036612842 569123751 /nfs/dbraw/zinc/12/37/51/569123751.db2.gz VZQMCNTYNQXPTI-UHFFFAOYSA-N 0 0 442.513 4.183 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000170615296 569146469 /nfs/dbraw/zinc/14/64/69/569146469.db2.gz BHCNDCBWZCMWCZ-YKSBVNFPSA-N 0 0 440.492 4.040 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(OC)c1OC ZINC000170615243 569146628 /nfs/dbraw/zinc/14/66/28/569146628.db2.gz XHGTYVDXGACGAX-OFNKIYASSA-N 0 0 440.492 4.040 50 30 IIEARN Cc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000010059101 569152030 /nfs/dbraw/zinc/15/20/30/569152030.db2.gz XBEPMHUHYBCAOX-GYBKLEMWSA-N 0 0 441.483 4.131 50 30 IIEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1OC ZINC000016768435 569161378 /nfs/dbraw/zinc/16/13/78/569161378.db2.gz NKGCGVQWEWPVPW-PKNBQFBNSA-N 0 0 430.508 4.056 50 30 IIEARN COc1ccccc1NC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000002072173 569162207 /nfs/dbraw/zinc/16/22/07/569162207.db2.gz AQPYBCGJZUDGBE-UHFFFAOYSA-N 0 0 436.449 4.350 50 30 IIEARN O=[N+]([O-])c1ccc(-c2ccc(C=NN=c3cc(N4CCCC4)[nH]c(N4CCCC4)n3)o2)cc1 ZINC000009057211 569175185 /nfs/dbraw/zinc/17/51/85/569175185.db2.gz GDKGETQBFMJGPQ-LFVJCYFKSA-N 0 0 447.499 4.291 50 30 IIEARN Cc1nc(-c2cccc(NC(=O)COC(=O)c3c(C)oc(-n4cccc4)c3C#N)c2)cs1 ZINC000017188346 569175642 /nfs/dbraw/zinc/17/56/42/569175642.db2.gz QVEFLKQGDJUVNU-UHFFFAOYSA-N 0 0 446.488 4.478 50 30 IIEARN COc1ccc([C@](C#N)(CCCN2CCN(C(=O)c3ccccc3)CC2)C(C)C)cc1OC ZINC000025761256 569181815 /nfs/dbraw/zinc/18/18/15/569181815.db2.gz JHTFVXYZUHSBMX-MHZLTWQESA-N 0 0 449.595 4.359 50 30 IIEARN CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=NO)c4ccccc4C3c3ccccc32)cc1 ZINC000252593667 569192752 /nfs/dbraw/zinc/19/27/52/569192752.db2.gz BLFGYNNFNVQHRM-ZOVQAKDCSA-N 0 0 438.483 4.096 50 30 IIEARN CC(=NNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000252596236 569193171 /nfs/dbraw/zinc/19/31/71/569193171.db2.gz CHMXNANLADIJRA-UHFFFAOYSA-N 0 0 445.903 4.434 50 30 IIEARN COCCN1C(=O)/C(=C\c2cc(Br)ccc2O)SC1=Nc1ccccc1 ZINC000252604604 569194407 /nfs/dbraw/zinc/19/44/07/569194407.db2.gz GAUYFYGCKDCHNO-VZTGFIPTSA-N 0 0 433.327 4.405 50 30 IIEARN COc1ccc(N=C2S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1 ZINC000252612729 569197480 /nfs/dbraw/zinc/19/74/80/569197480.db2.gz IUZIFNFBTXZVHV-INIZCTEOSA-N 0 0 448.342 4.048 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(OCC)cc3)S2)cc1 ZINC000252620993 569201599 /nfs/dbraw/zinc/20/15/99/569201599.db2.gz MQKXUDFNNOAKLD-HXUWFJFHSA-N 0 0 441.553 4.464 50 30 IIEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(C)c1 ZINC000252676922 569210499 /nfs/dbraw/zinc/21/04/99/569210499.db2.gz XWEMSZWOVBIVBD-UHFFFAOYSA-N 0 0 439.519 4.069 50 30 IIEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCN1CCOCC1 ZINC000252695443 569211177 /nfs/dbraw/zinc/21/11/77/569211177.db2.gz ZXZKPBXOLRXLDZ-AUKZVGPFSA-N 0 0 429.601 4.152 50 30 biogenic IIEARN N#CCCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C\c1ccccc1 ZINC000015225081 569212038 /nfs/dbraw/zinc/21/20/38/569212038.db2.gz GQVAUAHOULIINJ-KNTRCKAVSA-N 0 0 425.488 4.298 50 30 IIEARN O=c1c(C=[NH+]CCCn2ccnc2)c(-c2ccccc2)[n-]n1-c1nc2ccccc2s1 ZINC000002270080 569217298 /nfs/dbraw/zinc/21/72/98/569217298.db2.gz GZQYESSLMYRTQL-BUVRLJJBSA-N 0 0 428.521 4.148 50 30 IIEARN CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000002367522 569288501 /nfs/dbraw/zinc/28/85/01/569288501.db2.gz BNJNHSZAMVAYDK-VTCXCXIKSA-N 0 0 441.553 4.347 50 30 IIEARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009191430 569294099 /nfs/dbraw/zinc/29/40/99/569294099.db2.gz ZUVZRGOAYCVGIH-HHXXYDBFSA-N 0 0 425.554 4.405 50 30 IIEARN N#CCCN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccc(F)cc1 ZINC000009464618 569296669 /nfs/dbraw/zinc/29/66/69/569296669.db2.gz SWIRGLVZDXHECZ-BJMVGYQFSA-N 0 0 431.261 4.091 50 30 IIEARN C[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009667811 569297586 /nfs/dbraw/zinc/29/75/86/569297586.db2.gz PNSCXGFFWFHMRE-LBPRGKRZSA-N 0 0 448.577 4.448 50 30 IIEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 ZINC000002399480 569298979 /nfs/dbraw/zinc/29/89/79/569298979.db2.gz KUYLYGDTWUXHHC-UVHMKAGCSA-N 0 0 440.532 4.349 50 30 IIEARN CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)CC1=O ZINC000010462104 569300273 /nfs/dbraw/zinc/30/02/73/569300273.db2.gz XZWFBEPBLZTMHE-KRWDZBQOSA-N 0 0 438.915 4.051 50 30 IIEARN CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)c(Cl)c3)cc2)CC1=O ZINC000010462103 569300281 /nfs/dbraw/zinc/30/02/81/569300281.db2.gz XZWFBEPBLZTMHE-QGZVFWFLSA-N 0 0 438.915 4.051 50 30 IIEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O)c1ccc2c(c1)OCO2 ZINC000002422903 569302277 /nfs/dbraw/zinc/30/22/77/569302277.db2.gz NQONIJSETQXYGM-NKVSQWTQSA-N 0 0 431.356 4.159 50 30 IIEARN CCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cc(Cl)ccc1C#N ZINC000013038102 569307710 /nfs/dbraw/zinc/30/77/10/569307710.db2.gz YFEQNPOWJJITQS-UHFFFAOYSA-N 0 0 439.730 4.418 50 30 IIEARN N#Cc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Br)cc3)CCCC2)c1 ZINC000013108207 569310160 /nfs/dbraw/zinc/31/01/60/569310160.db2.gz GBILQRUUYDVLDT-UHFFFAOYSA-N 0 0 433.327 4.046 50 30 IIEARN COCCCN(C(=O)c1ccc(C#N)cc1)c1cccc(NC(=O)c2ccc(C#N)cc2)c1 ZINC000079061351 569323871 /nfs/dbraw/zinc/32/38/71/569323871.db2.gz AWKPQOZMSUTTHN-UHFFFAOYSA-N 0 0 438.487 4.366 50 30 IIEARN N#Cc1cc(C#N)c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1N ZINC000019810040 569329797 /nfs/dbraw/zinc/32/97/97/569329797.db2.gz LZHUOLZZDUZCBC-UHFFFAOYSA-N 0 0 445.348 4.176 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1F ZINC000020309128 569359678 /nfs/dbraw/zinc/35/96/78/569359678.db2.gz GIIBBEBPOFPODY-JOCHJYFZSA-N 0 0 448.494 4.215 50 30 IIEARN CN1CCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)CC1 ZINC000020347380 569361061 /nfs/dbraw/zinc/36/10/61/569361061.db2.gz JGNPVADKZHHMCS-UHFFFAOYSA-N 0 0 428.561 4.153 50 30 IIEARN CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4[NH2+]CCC(=O)[O-])no2)cc1C#N ZINC000095630866 569374994 /nfs/dbraw/zinc/37/49/94/569374994.db2.gz WNDDDFYFTSGSEC-FQEVSTJZSA-N 0 0 432.480 4.114 50 30 in-vitro IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487269 569405186 /nfs/dbraw/zinc/40/51/86/569405186.db2.gz RUJVXYFCTVMUCM-ICSRJNTNSA-N 0 0 444.553 4.252 50 30 IIEARN COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)ccc1OC(C)C ZINC000002617048 569410261 /nfs/dbraw/zinc/41/02/61/569410261.db2.gz HSCICSMQJKBRNM-UHFFFAOYSA-N 0 0 428.510 4.090 50 30 IIEARN COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002628545 569412037 /nfs/dbraw/zinc/41/20/37/569412037.db2.gz CYRGZGWJSDTGQX-CYBMUJFWSA-N 0 0 439.566 4.065 50 30 IIEARN CCn1c2ccccc2c2cc(NC(=O)COC(=O)COc3ccc(C#N)cc3)ccc21 ZINC000002637767 569413311 /nfs/dbraw/zinc/41/33/11/569413311.db2.gz VBCYTBUWFOSATP-UHFFFAOYSA-N 0 0 427.460 4.247 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)c1 ZINC000002638857 569413361 /nfs/dbraw/zinc/41/33/61/569413361.db2.gz ODMXTUMPMXPROE-UHFFFAOYSA-N 0 0 430.468 4.071 50 30 IIEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2CCc3ccccc32)c1 ZINC000002661273 569416122 /nfs/dbraw/zinc/41/61/22/569416122.db2.gz HVVLCSREJYLKQR-UHFFFAOYSA-N 0 0 448.544 4.279 50 30 IIEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3F)C2=O)c1 ZINC000003042757 569438512 /nfs/dbraw/zinc/43/85/12/569438512.db2.gz MBJDVXQOXBOZIA-QLYXXIJNSA-N 0 0 434.496 4.072 50 30 IIEARN Cc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccnc1 ZINC000003222525 569442021 /nfs/dbraw/zinc/44/20/21/569442021.db2.gz DYELYABCSNKXIC-UHFFFAOYSA-N 0 0 426.505 4.240 50 30 IIEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCC1=CCCCC1)CCC3 ZINC000003359656 569447820 /nfs/dbraw/zinc/44/78/20/569447820.db2.gz RUPYBZZKNKNEGK-UHFFFAOYSA-N 0 0 429.611 4.232 50 30 IIEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003458712 569451816 /nfs/dbraw/zinc/45/18/16/569451816.db2.gz HUSIUIGGGJOXSY-LBPRGKRZSA-N 0 0 430.551 4.441 50 30 IIEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc1OC ZINC000218112906 569456368 /nfs/dbraw/zinc/45/63/68/569456368.db2.gz CLNAICOMCXCKMZ-HQOKVJKCSA-N 0 0 429.428 4.156 50 30 biogenic IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)c1OC ZINC000218109340 569456374 /nfs/dbraw/zinc/45/63/74/569456374.db2.gz JQGRXDBGSWWJRO-BCUAHEQISA-N 0 0 429.428 4.156 50 30 biogenic IIEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21 ZINC000032093625 569459679 /nfs/dbraw/zinc/45/96/79/569459679.db2.gz AHXSAZINPGTIKD-XMMPIXPASA-N 0 0 439.500 4.048 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)Cc3cccc(C#N)c3)cc2)cc1C ZINC000032459656 569461799 /nfs/dbraw/zinc/46/17/99/569461799.db2.gz YLTZJZPBQDGJJT-UHFFFAOYSA-N 0 0 433.533 4.248 50 30 IIEARN O=C(N=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1)c1ccc2c(c1)OCO2 ZINC000066437617 569462134 /nfs/dbraw/zinc/46/21/34/569462134.db2.gz DMTDCZIXRHYBCH-UHFFFAOYSA-N 0 0 426.476 4.337 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n(CCCOC)c2C)nc2ccccc2c1=O ZINC000008282487 569462558 /nfs/dbraw/zinc/46/25/58/569462558.db2.gz POTWYDYSTPNVNM-UHFFFAOYSA-N 0 0 425.554 4.012 50 30 IIEARN COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc(OC)c1 ZINC000038653674 569465802 /nfs/dbraw/zinc/46/58/02/569465802.db2.gz MNSPZQBMNYNHGZ-UHFFFAOYSA-N 0 0 434.471 4.118 50 30 IIEARN N#Cc1ccsc1NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000008824753 569477216 /nfs/dbraw/zinc/47/72/16/569477216.db2.gz MRIBBFBYUXKRJT-UHFFFAOYSA-N 0 0 434.502 4.329 50 30 IIEARN Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000008836195 569478000 /nfs/dbraw/zinc/47/80/00/569478000.db2.gz YVNYJYTVURENHM-STBIYBPSSA-N 0 0 434.503 4.021 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)o1 ZINC000008845846 569478964 /nfs/dbraw/zinc/47/89/64/569478964.db2.gz LTEONIDLDAZDQN-IVZQSRNASA-N 0 0 430.460 4.085 50 30 IIEARN N#CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 ZINC000008849371 569479267 /nfs/dbraw/zinc/47/92/67/569479267.db2.gz OIYGOAVOQMZJSK-NRFANRHFSA-N 0 0 428.517 4.275 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)cc1 ZINC000008917743 569486072 /nfs/dbraw/zinc/48/60/72/569486072.db2.gz NHJNDJDLRMWVFH-XKZIYDEJSA-N 0 0 430.412 4.317 50 30 biogenic IIEARN CN(C)c1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccccc2)cc1 ZINC000008974661 569492932 /nfs/dbraw/zinc/49/29/32/569492932.db2.gz KYYNPDYZEUUVNQ-OAQYLSRUSA-N 0 0 437.503 4.389 50 30 IIEARN Cc1oc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040286989 569498175 /nfs/dbraw/zinc/49/81/75/569498175.db2.gz ZVOIOGMUMDKMIY-AWEZNQCLSA-N 0 0 426.498 4.072 50 30 IIEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc2c(c1)OCCO2 ZINC000009052262 569498728 /nfs/dbraw/zinc/49/87/28/569498728.db2.gz RKIKLFOUDXDWEM-UHFFFAOYSA-N 0 0 437.521 4.098 50 30 IIEARN Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009061146 569499593 /nfs/dbraw/zinc/49/95/93/569499593.db2.gz YRHZRDSHIAHJQY-LUOAPIJWSA-N 0 0 445.914 4.343 50 30 IIEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1 ZINC000009125322 569504645 /nfs/dbraw/zinc/50/46/45/569504645.db2.gz PZTJPLSNCUYESO-UHFFFAOYSA-N 0 0 445.475 4.252 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009234849 569514015 /nfs/dbraw/zinc/51/40/15/569514015.db2.gz BELJXUPQKTZKOL-SFHVURJKSA-N 0 0 435.461 4.451 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)c1C#N ZINC000009378313 569527569 /nfs/dbraw/zinc/52/75/69/569527569.db2.gz KEBFCYYCFQUINK-UHFFFAOYSA-N 0 0 440.916 4.273 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)c2ccccc2Br)sc2c1CCCCC2 ZINC000009403234 569529493 /nfs/dbraw/zinc/52/94/93/569529493.db2.gz QLZXETCBLGQDLD-UHFFFAOYSA-N 0 0 433.327 4.447 50 30 IIEARN CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(OC)cc4)nn32)ccc1O ZINC000009414915 569532090 /nfs/dbraw/zinc/53/20/90/569532090.db2.gz KEZGOZRLISYPCC-JOCHJYFZSA-N 0 0 432.480 4.080 50 30 IIEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc(OC)c1O ZINC000009484540 569539555 /nfs/dbraw/zinc/53/95/55/569539555.db2.gz JQKUGSOIVAALDP-PEBXRYMYSA-N 0 0 448.475 4.370 50 30 IIEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000009494365 569540886 /nfs/dbraw/zinc/54/08/86/569540886.db2.gz NWTGNPHBZBJQCX-BZNIZROVSA-N 0 0 426.498 4.133 50 30 IIEARN CCOc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000009496150 569541145 /nfs/dbraw/zinc/54/11/45/569541145.db2.gz QUIKLCATXJUQAV-KRWDZBQOSA-N 0 0 436.434 4.362 50 30 IIEARN CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O ZINC000009508383 569542297 /nfs/dbraw/zinc/54/22/97/569542297.db2.gz LMMJUBYBTKJZNC-UHFFFAOYSA-N 0 0 426.929 4.452 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCCCC2 ZINC000009510263 569542701 /nfs/dbraw/zinc/54/27/01/569542701.db2.gz CLESEMNLIUTUCB-UHFFFAOYSA-N 0 0 433.873 4.246 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cccc(OC)c1OC ZINC000009517167 569543554 /nfs/dbraw/zinc/54/35/54/569543554.db2.gz AKIBCWFOHFAVAV-JPYJTQIMSA-N 0 0 440.492 4.040 50 30 IIEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C#N)cc2)c1 ZINC000009580484 569548847 /nfs/dbraw/zinc/54/88/47/569548847.db2.gz ABGPDQCKVDDQIJ-UHFFFAOYSA-N 0 0 435.505 4.034 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000009600896 569551536 /nfs/dbraw/zinc/55/15/36/569551536.db2.gz DFXDGDKMBYFCPJ-QFIPXVFZSA-N 0 0 430.460 4.190 50 30 IIEARN CCOc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4C#N)cc3C2=O)cc1 ZINC000009633383 569554231 /nfs/dbraw/zinc/55/42/31/569554231.db2.gz YATAUOCRLYPPGR-UHFFFAOYSA-N 0 0 426.428 4.115 50 30 IIEARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(C)cc(C)c1C#N ZINC000009635404 569554692 /nfs/dbraw/zinc/55/46/92/569554692.db2.gz PPWJTZYMKPRZPQ-UHFFFAOYSA-N 0 0 439.459 4.345 50 30 IIEARN C[C@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009663145 569557225 /nfs/dbraw/zinc/55/72/25/569557225.db2.gz VYMHTPHKIMJGHL-AWEZNQCLSA-N 0 0 438.582 4.043 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000009721121 569563394 /nfs/dbraw/zinc/56/33/94/569563394.db2.gz ZFHNLFGKDURBNC-CPNJWEJPSA-N 0 0 441.505 4.256 50 30 IIEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(C)c(C)c2)=C(C(C)=O)S3)cc1 ZINC000009737594 569564785 /nfs/dbraw/zinc/56/47/85/569564785.db2.gz GGRDNOWHFNGCLB-UHFFFAOYSA-N 0 0 434.521 4.119 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2)cc(Br)c1O ZINC000009762878 569566506 /nfs/dbraw/zinc/56/65/06/569566506.db2.gz RUDVTDDONQVCIF-UWVJOHFNSA-N 0 0 439.722 4.246 50 30 IIEARN C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1nc2nc(C)cc(C)n2n1 ZINC000009764556 569566796 /nfs/dbraw/zinc/56/67/96/569566796.db2.gz OSTDEWLIFOGBBS-UHFFFAOYSA-N 0 0 441.535 4.191 50 30 IIEARN Cc1nc(Cc2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)o2)cs1 ZINC000009948454 569574167 /nfs/dbraw/zinc/57/41/67/569574167.db2.gz JCUARSKGEUJTQB-ZDLGFXPLSA-N 0 0 426.567 4.398 50 30 IIEARN N#Cc1cccc(CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 ZINC000071327607 569575327 /nfs/dbraw/zinc/57/53/27/569575327.db2.gz ZHGGJMUUQZFQSQ-UHFFFAOYSA-N 0 0 433.514 4.399 50 30 IIEARN Cc1csc(SCc2ccccc2C(=O)OCC(=O)NC2(C#N)CCCCC2)n1 ZINC000010021685 569577183 /nfs/dbraw/zinc/57/71/83/569577183.db2.gz VJPORNPSEWNEIG-UHFFFAOYSA-N 0 0 429.567 4.243 50 30 IIEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccccc3)n2)cc1OC ZINC000000662034 193876923 /nfs/dbraw/zinc/87/69/23/193876923.db2.gz GHGKYFCBXYVKHH-UHFFFAOYSA-N 0 0 433.533 4.088 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1 ZINC000008612905 132288699 /nfs/dbraw/zinc/28/86/99/132288699.db2.gz NZHQNUSXVLQRKC-AWNIVKPZSA-N 0 0 430.508 4.451 50 30 IIEARN Brc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000008872031 518209812 /nfs/dbraw/zinc/20/98/12/518209812.db2.gz ZEWHQJLJOBNERJ-PXLXIMEGSA-N 0 0 444.381 4.061 50 30 IIEARN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC)c(Br)c2)C1=O ZINC000033717052 518264536 /nfs/dbraw/zinc/26/45/36/518264536.db2.gz RZXHCWXPNOIDHE-WQLSENKSSA-N 0 0 445.132 4.280 50 30 IIEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 ZINC000012205148 518688280 /nfs/dbraw/zinc/68/82/80/518688280.db2.gz JAPQEFGPMHQVDO-FNZWTVRRSA-N 0 0 434.580 4.199 50 30 IIEARN C=CCN(C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 ZINC000012926693 518739259 /nfs/dbraw/zinc/73/92/59/518739259.db2.gz DVZOMGUKCLTPMD-UHFFFAOYSA-N 0 0 428.554 4.093 50 30 IIEARN C=CCN1CCN(c2nn3c(nc(-c4cccc(F)c4)c3NC3CCCC3)s2)CC1 ZINC000035526545 518868127 /nfs/dbraw/zinc/86/81/27/518868127.db2.gz KTMFBVURIRPVTE-UHFFFAOYSA-N 0 0 426.565 4.259 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(CCC)cc2)C1=O ZINC000010058823 518874226 /nfs/dbraw/zinc/87/42/26/518874226.db2.gz CUKMDZFTPPTLKB-QFIPXVFZSA-N 0 0 428.326 4.395 50 30 IIEARN C=CCNC(=O)CSc1nnc(COc2ccc(C)c3c2CCC3)n1-c1ccccc1 ZINC000008647855 518900282 /nfs/dbraw/zinc/90/02/82/518900282.db2.gz WWBYFGILOXKAMC-UHFFFAOYSA-N 0 0 434.565 4.038 50 30 IIEARN C=CCNc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)ccc1[N+](=O)[O-] ZINC000009010066 518960666 /nfs/dbraw/zinc/96/06/66/518960666.db2.gz NEAJVIJPFMTBQC-UHFFFAOYSA-N 0 0 435.311 4.462 50 30 IIEARN C=CCOC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1ccc(OC)cc1C)CC2 ZINC000064754531 518977241 /nfs/dbraw/zinc/97/72/41/518977241.db2.gz MXAPNEXROZBHTM-UHFFFAOYSA-N 0 0 430.504 4.402 50 30 IIEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)N1CCCCC1 ZINC000000710364 519158833 /nfs/dbraw/zinc/15/88/33/519158833.db2.gz HFTKRHXOUKGLND-UHFFFAOYSA-N 0 0 425.579 4.416 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C ZINC000012634592 519168855 /nfs/dbraw/zinc/16/88/55/519168855.db2.gz JZJRNTYPYUZKLY-UHFFFAOYSA-N 0 0 439.512 4.475 50 30 IIEARN C=CCn1c(C)nnc1SCC(=O)Nc1cc(Br)ccc1Br ZINC000038536889 519173127 /nfs/dbraw/zinc/17/31/27/519173127.db2.gz GAFRRNYISBVRPK-UHFFFAOYSA-N 0 0 446.168 4.028 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000009302474 519184044 /nfs/dbraw/zinc/18/40/44/519184044.db2.gz SSGCORHREUNTAW-UHFFFAOYSA-N 0 0 443.598 4.464 50 30 IIEARN C=CCn1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nnc1-c1ccc(F)cc1 ZINC000003332832 519207485 /nfs/dbraw/zinc/20/74/85/519207485.db2.gz FLZSDJZMDKQTKD-UHFFFAOYSA-N 0 0 426.517 4.001 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cccs1 ZINC000012363695 519226920 /nfs/dbraw/zinc/22/69/20/519226920.db2.gz OGOGFHRHSKEBFW-UHFFFAOYSA-N 0 0 440.579 4.442 50 30 IIEARN C=CCn1c(SCc2ccccc2C(=O)OC)nnc1-c1sc2ncccc2c1N ZINC000064794704 519245970 /nfs/dbraw/zinc/24/59/70/519245970.db2.gz ZOUWZLPYXRLUBL-UHFFFAOYSA-N 0 0 437.550 4.402 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 ZINC000009588847 519251457 /nfs/dbraw/zinc/25/14/57/519251457.db2.gz MSTXIXOGRYHECD-HNNXBMFYSA-N 0 0 428.558 4.402 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O ZINC000012774540 519251905 /nfs/dbraw/zinc/25/19/05/519251905.db2.gz ZIOAEKQUKBXWSD-ZDUSSCGKSA-N 0 0 444.354 4.464 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@@H]1COc2ccccc2O1 ZINC000021603091 519254858 /nfs/dbraw/zinc/25/48/58/519254858.db2.gz CYIHPQXBYLHWLY-APWZRJJASA-N 0 0 430.574 4.103 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N2CCCC[C@@H]2CC)nnc1[C@@H]1COc2ccccc2O1 ZINC000032945576 519254866 /nfs/dbraw/zinc/25/48/66/519254866.db2.gz ALPOTGHBXPHVQS-UWVAXJGDSA-N 0 0 442.585 4.248 50 30 IIEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(Cl)cc2)c1C ZINC000064813774 519269195 /nfs/dbraw/zinc/26/91/95/519269195.db2.gz HJALVAYEIPVUOL-UHFFFAOYSA-N 0 0 447.926 4.195 50 30 IIEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccccn2)c1 ZINC000012373423 519332818 /nfs/dbraw/zinc/33/28/18/519332818.db2.gz MLKAJQVWZMDRAU-AREMUKBSSA-N 0 0 435.527 4.473 50 30 IIEARN CCCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1 ZINC000022204926 519842028 /nfs/dbraw/zinc/84/20/28/519842028.db2.gz UEVDRQYVQBOZRP-ZIOPAAQOSA-N 0 0 437.536 4.483 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1cc(OC)ccc1OC ZINC000101284514 520039942 /nfs/dbraw/zinc/03/99/42/520039942.db2.gz VJIFMHDEOOVLBM-NRFANRHFSA-N 0 0 428.533 4.488 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O ZINC000097954436 520048920 /nfs/dbraw/zinc/04/89/20/520048920.db2.gz HAOYCGBTGHOHOG-IBGZPJMESA-N 0 0 437.588 4.353 50 30 IIEARN CCOC(=O)C(=Cc1cccc(C#N)c1)C1=CSc2nnc(-c3ccc(Cl)cc3)n2N1 ZINC000058183260 520392353 /nfs/dbraw/zinc/39/23/53/520392353.db2.gz AKZQTRKEPMXXBK-WOJGMQOQSA-N 0 0 449.923 4.427 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000100594669 520397969 /nfs/dbraw/zinc/39/79/69/520397969.db2.gz FNUSWBXMBLFVIU-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008396795 520419717 /nfs/dbraw/zinc/41/97/17/520419717.db2.gz SBEAUNHGNGNSJI-HSZRJFAPSA-N 0 0 443.540 4.032 50 30 IIEARN CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)C)c2ccccc2S1(=O)=O ZINC000021173474 520568330 /nfs/dbraw/zinc/56/83/30/520568330.db2.gz CKQCNJZXAWMWFG-UHFFFAOYSA-N 0 0 427.522 4.242 50 30 IIEARN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC#N ZINC000095471443 520634245 /nfs/dbraw/zinc/63/42/45/520634245.db2.gz FPJUDNNTLRSKHI-UNOMPAQXSA-N 0 0 439.449 4.132 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2c(F)c(F)c(F)c(F)c2F)C2=C(CCCC2=O)N1 ZINC000013882189 520810913 /nfs/dbraw/zinc/81/09/13/520810913.db2.gz VUEFFKMMLZZUHW-OAHLLOKOSA-N 0 0 449.379 4.384 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000709264 520824012 /nfs/dbraw/zinc/82/40/12/520824012.db2.gz GAHAQEUZNKUXLL-BTYIYWSLSA-N 0 0 431.479 4.291 50 30 IIEARN CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\c1ccccc1)N1CCCC1 ZINC000012563497 520863559 /nfs/dbraw/zinc/86/35/59/520863559.db2.gz MTPJVZPWDAHQSD-XUTLUUPISA-N 0 0 437.359 4.079 50 30 IIEARN CC1=C[C@@H](C)[C@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@H](C)C1 ZINC000013496689 520882219 /nfs/dbraw/zinc/88/22/19/520882219.db2.gz NYWPAKLNECOAEP-GGITTXIBSA-N 0 0 429.318 4.006 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cccc(OC)c1OC ZINC000009517164 521276517 /nfs/dbraw/zinc/27/65/17/521276517.db2.gz AKIBCWFOHFAVAV-FDDCHVKYSA-N 0 0 440.492 4.040 50 30 IIEARN CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000012180929 521374228 /nfs/dbraw/zinc/37/42/28/521374228.db2.gz HPTNSUABGFBUFG-UHFFFAOYSA-N 0 0 425.535 4.083 50 30 IIEARN CCOC(=O)c1sc(NC(=O)N(CC)Cc2ccccc2C#N)c(C(=O)OCC)c1C ZINC000065476315 521613339 /nfs/dbraw/zinc/61/33/39/521613339.db2.gz BAIOZWOUGKNGJD-UHFFFAOYSA-N 0 0 443.525 4.336 50 30 IIEARN COc1cc(-c2c3c(C)nn(-c4ccc(C)c(C)c4)c3nc(N)c2C#N)cc(OC)c1OC ZINC000020533479 521893844 /nfs/dbraw/zinc/89/38/44/521893844.db2.gz MJMWFHNAVKHBBQ-UHFFFAOYSA-N 0 0 443.507 4.492 50 30 IIEARN COc1cc(/C=C(\Cl)c2nnc(C(=O)Nc3ccccc3)s2)ccc1OCC#N ZINC000022608403 521923547 /nfs/dbraw/zinc/92/35/47/521923547.db2.gz UQUUPYLKBAFUFQ-PTNGSMBKSA-N 0 0 426.885 4.438 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)cc1 ZINC000263584759 521937841 /nfs/dbraw/zinc/93/78/41/521937841.db2.gz AGVFQGJATWQOII-POJBONIESA-N 0 0 442.423 4.236 50 30 biogenic IIEARN COc1cc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc(OC)c1O ZINC000000998112 521951524 /nfs/dbraw/zinc/95/15/24/521951524.db2.gz GKBIRLAJPYYZKL-OQLLNIDSSA-N 0 0 435.299 4.064 50 30 IIEARN COC(=O)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000009942310 522166508 /nfs/dbraw/zinc/16/65/08/522166508.db2.gz UBSMNUYGKDSUGJ-OAQYLSRUSA-N 0 0 446.532 4.379 50 30 IIEARN CNc1nc(N=NCc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1 ZINC000013563025 522686321 /nfs/dbraw/zinc/68/63/21/522686321.db2.gz QGNKTIXQWQSFEA-BUVRLJJBSA-N 0 0 447.503 4.001 50 30 IIEARN COc1ccc(C(C)=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[nH]2)cc1 ZINC000020608375 523365133 /nfs/dbraw/zinc/36/51/33/523365133.db2.gz CWARRVCKERBTAT-DHRITJCHSA-N 0 0 439.585 4.383 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 ZINC000008663921 523699721 /nfs/dbraw/zinc/69/97/21/523699721.db2.gz DXFSTDGUVQHOLG-YUCJCZDXSA-N 0 0 436.306 4.178 50 30 IIEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002361540 523996520 /nfs/dbraw/zinc/99/65/20/523996520.db2.gz YAIAPYWVGYBSRY-ZKJHFGPLSA-N 0 0 425.496 4.059 50 30 IIEARN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000021356252 524056050 /nfs/dbraw/zinc/05/60/50/524056050.db2.gz GZCDUNOVOLZQHI-VWLOTQADSA-N 0 0 431.536 4.356 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc(OC)c(O)c2)cc1 ZINC000000861232 524109904 /nfs/dbraw/zinc/10/99/04/524109904.db2.gz JYWQQWHFOCWBAY-DEOSSOPVSA-N 0 0 449.503 4.121 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000009272024 524170715 /nfs/dbraw/zinc/17/07/15/524170715.db2.gz DKBSWNPLUYILGL-QUCCMNQESA-N 0 0 427.884 4.106 50 30 IIEARN Cc1cccc(C)c1N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)C3CCN2CC3)CC1 ZINC000039324020 524266191 /nfs/dbraw/zinc/26/61/91/524266191.db2.gz FATQZXFHYAJLKK-ULJHMMPZSA-N 0 0 446.551 4.174 50 30 IIEARN COc1ccccc1-c1cccc(NC(=O)N2CC(S(=O)(=O)c3ccccc3F)C2)c1 ZINC000328596729 524272581 /nfs/dbraw/zinc/27/25/81/524272581.db2.gz VDUUEVJTWMUOIT-UHFFFAOYSA-N 0 0 440.496 4.205 50 30 IIEARN Cc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1Cl ZINC000040017299 524303121 /nfs/dbraw/zinc/30/31/21/524303121.db2.gz SOOCRMZHLNXALL-UHFFFAOYSA-N 0 0 447.988 4.471 50 30 IIEARN Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccco1 ZINC000009429516 524321324 /nfs/dbraw/zinc/32/13/24/524321324.db2.gz LJCZCTHYBGQRIP-NRFANRHFSA-N 0 0 442.475 4.445 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)sc2C1 ZINC000012625014 524719285 /nfs/dbraw/zinc/71/92/85/524719285.db2.gz YWULBDUXRWOISC-TXEJJXNPSA-N 0 0 438.578 4.380 50 30 IIEARN Cc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@H]2COS(C)(=O)=O)c1C ZINC000036638777 524840118 /nfs/dbraw/zinc/84/01/18/524840118.db2.gz YEECGHCGMDONKV-QSFXBCCZSA-N 0 0 443.348 4.317 50 30 IIEARN COc1ccc(OC)c([C@H]2CC(=O)NC(NC(=O)c3ccc(Oc4ccccc4)cc3)=N2)c1 ZINC000020530903 524913249 /nfs/dbraw/zinc/91/32/49/524913249.db2.gz SPRWSSDGQANHLY-OAQYLSRUSA-N 0 0 445.475 4.418 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102505673 525213552 /nfs/dbraw/zinc/21/35/52/525213552.db2.gz XWDDUKPDZKYGMW-JBCNATCCSA-N 0 0 434.879 4.366 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)ccc3OC)C2)cc1 ZINC000012389938 525235010 /nfs/dbraw/zinc/23/50/10/525235010.db2.gz ZDTIQGOIZJJUIY-FPTDNZKUSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc1OC ZINC000013568514 525236030 /nfs/dbraw/zinc/23/60/30/525236030.db2.gz HNKLLJOFKLPUCW-ICSRJNTNSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)c(OC)c1 ZINC000218096214 525237336 /nfs/dbraw/zinc/23/73/36/525237336.db2.gz LEDASQGMTYUKRU-OIQMFWTRSA-N 0 0 429.428 4.156 50 30 biogenic IIEARN COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012342950 525265412 /nfs/dbraw/zinc/26/54/12/525265412.db2.gz MWOATAHZVOECOJ-SUOUMBACSA-N 0 0 444.491 4.371 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl ZINC000020562227 525387649 /nfs/dbraw/zinc/38/76/49/525387649.db2.gz IMYLEOBGZZGQAM-BTYIYWSLSA-N 0 0 431.916 4.039 50 30 IIEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccccc2-c2ccccc2)C1=O ZINC000012882379 525888005 /nfs/dbraw/zinc/88/80/05/525888005.db2.gz YALXEHDGOZGMFN-SANMLTNESA-N 0 0 438.487 4.021 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C3CC3)nnc2-c2ccccc2)cc1C ZINC000003324724 525898881 /nfs/dbraw/zinc/89/88/81/525898881.db2.gz AFCLDNINXZJXBR-DEOSSOPVSA-N 0 0 431.565 4.452 50 30 IIEARN COc1cccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 ZINC000020558780 526137975 /nfs/dbraw/zinc/13/79/75/526137975.db2.gz KGJJOCGMSHSOBO-HZHRSRAPSA-N 0 0 434.517 4.490 50 30 IIEARN COc1cccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1 ZINC000020575845 526139033 /nfs/dbraw/zinc/13/90/33/526139033.db2.gz NRJFVQPOYRTPSS-UNOMPAQXSA-N 0 0 444.509 4.382 50 30 IIEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(Cc1cccc(Br)c1)C1CC1 ZINC000037171264 526274698 /nfs/dbraw/zinc/27/46/98/526274698.db2.gz ALWUKZRTGABEDI-UHFFFAOYSA-N 0 0 429.362 4.300 50 30 IIEARN Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000021733026 526296271 /nfs/dbraw/zinc/29/62/71/526296271.db2.gz GOABJWZGTHXRPY-ZHACJKMWSA-N 0 0 448.910 4.268 50 30 IIEARN Cc1nnc(Sc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)c(C#N)c1C ZINC000012526908 526391898 /nfs/dbraw/zinc/39/18/98/526391898.db2.gz ZUCSGEKABZLVSK-UHFFFAOYSA-N 0 0 429.465 4.272 50 30 IIEARN N#CCCSc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 ZINC000095953607 526463597 /nfs/dbraw/zinc/46/35/97/526463597.db2.gz UZOWFYGSXUGDCO-UHFFFAOYSA-N 0 0 435.958 4.039 50 30 IIEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000009210246 526502661 /nfs/dbraw/zinc/50/26/61/526502661.db2.gz AQULJRSRXRODPA-CHQSNSNVSA-N 0 0 437.474 4.072 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(N4CCCCCC4)cc3)CC2)cc1 ZINC000012576208 526613190 /nfs/dbraw/zinc/61/31/90/526613190.db2.gz DVESBPRNKAMAKK-SDNWHVSQSA-N 0 0 428.580 4.296 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NCc1ccncc1 ZINC000021722077 526827412 /nfs/dbraw/zinc/82/74/12/526827412.db2.gz CYFUMTVEHWXQHS-RUZDIDTESA-N 0 0 444.560 4.440 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1(c2ccc(Cl)cc2)CCCC1 ZINC000013015865 527370082 /nfs/dbraw/zinc/37/00/82/527370082.db2.gz NNCNTFGLFSZSIB-UHFFFAOYSA-N 0 0 445.972 4.261 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc2c(s1)CCCCCC2 ZINC000013017904 527370231 /nfs/dbraw/zinc/37/02/31/527370231.db2.gz PGBSDWJUPSPOJF-UHFFFAOYSA-N 0 0 431.583 4.130 50 30 IIEARN O=C(C=Cc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000023030276 527624504 /nfs/dbraw/zinc/62/45/04/527624504.db2.gz DJTBUKALWODYGP-MDWZMJQESA-N 0 0 431.945 4.243 50 30 IIEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 ZINC000000657707 555525821 /nfs/dbraw/zinc/52/58/21/555525821.db2.gz PCBNAYSOYGIRKJ-MFKUBSTISA-N 0 0 442.512 4.424 50 30 IIEARN COc1cc(/C=N/c2sc(Cc3ccccc3)c(C)c2C(N)=O)c([N+](=O)[O-])cc1OC ZINC000000671982 555531696 /nfs/dbraw/zinc/53/16/96/555531696.db2.gz CNLFGZYXRZYTRS-WYMPLXKRSA-N 0 0 439.493 4.422 50 30 IIEARN CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000674941 555533807 /nfs/dbraw/zinc/53/38/07/555533807.db2.gz ADMWRHDPTUOLJV-FQEVSTJZSA-N 0 0 427.884 4.366 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC ZINC000000702714 555543385 /nfs/dbraw/zinc/54/33/85/555543385.db2.gz BFBUYRHLWHHRIN-OAQYLSRUSA-N 0 0 437.423 4.214 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000000710566 555547153 /nfs/dbraw/zinc/54/71/53/555547153.db2.gz GUVNGNREKQBPDZ-XMMPIXPASA-N 0 0 447.531 4.458 50 30 IIEARN CC(=NNc1nc(O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)s1)c1ccc(C)cc1 ZINC000000724453 555551084 /nfs/dbraw/zinc/55/10/84/555551084.db2.gz GQWUGLXVQCFTQL-JAGRMCENSA-N 0 0 448.470 4.354 50 30 IIEARN CCN1C(C(=O)c2ccccc2)=C(Nc2ccc(OC)cc2)c2ccccc2S1(=O)=O ZINC000000978585 555592861 /nfs/dbraw/zinc/59/28/61/555592861.db2.gz YYPNANNYJIMGOY-UHFFFAOYSA-N 0 0 434.517 4.383 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000001010078 555601667 /nfs/dbraw/zinc/60/16/67/555601667.db2.gz AKHIVPTZZACQEC-HXUWFJFHSA-N 0 0 438.325 4.451 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001018109 555603100 /nfs/dbraw/zinc/60/31/00/555603100.db2.gz JUSOLKQQOQJNJS-SBUREZEXSA-N 0 0 448.475 4.138 50 30 IIEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1CSc1ccccn1 ZINC000001217156 555684491 /nfs/dbraw/zinc/68/44/91/555684491.db2.gz JHJQPBMLGNCYPW-OEAKJJBVSA-N 0 0 427.551 4.003 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C2\CCCc3c4cc(Br)ccc4[nH]c32)cc1 ZINC000001228941 555686309 /nfs/dbraw/zinc/68/63/09/555686309.db2.gz WMIULOKZEKUTNS-RELWKKBWSA-N 0 0 432.343 4.258 50 30 IIEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000002479235 555783502 /nfs/dbraw/zinc/78/35/02/555783502.db2.gz ZCSUXVXHUKLFEE-UHFFFAOYSA-N 0 0 433.485 4.119 50 30 IIEARN O=C(Oc1ccc2ccccc2c1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000002519950 555785556 /nfs/dbraw/zinc/78/55/56/555785556.db2.gz LPIQMFPCCYGTEN-KOEQRZSOSA-N 0 0 430.485 4.371 50 30 IIEARN CCC(CC)C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000034915498 555930174 /nfs/dbraw/zinc/93/01/74/555930174.db2.gz UIIVQXOYTGFOLA-SANMLTNESA-N 0 0 449.595 4.405 50 30 IIEARN CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(C)(C)C)cc1 ZINC000003646439 555943692 /nfs/dbraw/zinc/94/36/92/555943692.db2.gz OVJPSVMIGSFSOV-SFHVURJKSA-N 0 0 427.504 4.019 50 30 IIEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005225684 556038388 /nfs/dbraw/zinc/03/83/88/556038388.db2.gz VZHJVCLSYBHMJI-GBXCKJPGSA-N 0 0 438.568 4.223 50 30 biogenic IIEARN CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc(/C=N/[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000005613743 556060580 /nfs/dbraw/zinc/06/05/80/556060580.db2.gz CJCDBCYRMMHDFS-HGJRANGGSA-N 0 0 425.550 4.209 50 30 IIEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002264651 556071009 /nfs/dbraw/zinc/07/10/09/556071009.db2.gz SODUETUQIMDAKL-JFLMPSFJSA-N 0 0 428.496 4.262 50 30 IIEARN CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)cc1OC)C1C(=O)CC(C)(C)CC1=N2 ZINC000006631618 556099459 /nfs/dbraw/zinc/09/94/59/556099459.db2.gz YUFRYGGZSIVOAX-LJQANCHMSA-N 0 0 444.557 4.074 50 30 IIEARN COc1cc(OC)c([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000006905875 556109522 /nfs/dbraw/zinc/10/95/22/556109522.db2.gz SUYOROGSJZANPZ-NRFANRHFSA-N 0 0 447.491 4.168 50 30 IIEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc4c(s3)CCCC4)nc21 ZINC000002746229 556136630 /nfs/dbraw/zinc/13/66/30/556136630.db2.gz JVYQUOZZKJCEKK-UHFFFAOYSA-N 0 0 436.566 4.232 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Cl)cc2)n(C)c1=O ZINC000003015680 556158274 /nfs/dbraw/zinc/15/82/74/556158274.db2.gz ITAAPSQYNHJAPA-UHFFFAOYSA-N 0 0 429.952 4.062 50 30 IIEARN CC(/C=C\c1ccccc1)=N\NC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C ZINC000008383336 556158941 /nfs/dbraw/zinc/15/89/41/556158941.db2.gz BSDWPQGOMMDYPO-HTJCUNTKSA-N 0 0 429.611 4.452 50 30 IIEARN O=C(N1CCN(c2cccc(Cl)c2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008399260 556165351 /nfs/dbraw/zinc/16/53/51/556165351.db2.gz VFKMWTSRMWNVHS-UHFFFAOYSA-N 0 0 442.709 4.457 50 30 IIEARN COc1ccc(Nc2nc(N=NCc3ccccc3F)nc(NCc3ccco3)n2)cc1 ZINC000008692053 556200562 /nfs/dbraw/zinc/20/05/62/556200562.db2.gz NPUQHYFSIXLNCB-DHRITJCHSA-N 0 0 433.447 4.414 50 30 IIEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000008916459 556232893 /nfs/dbraw/zinc/23/28/93/556232893.db2.gz HMMYVALOEVGGHX-DEOSSOPVSA-N 0 0 440.584 4.469 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000008920243 556233061 /nfs/dbraw/zinc/23/30/61/556233061.db2.gz IAGWBBJYSXCSSE-JOCHJYFZSA-N 0 0 428.444 4.416 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4Cl)CC3=O)n2)cc1OC ZINC000013693838 556283281 /nfs/dbraw/zinc/28/32/81/556283281.db2.gz HDFAEXKAHSKXMJ-UHFFFAOYSA-N 0 0 441.940 4.193 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000009353155 556284428 /nfs/dbraw/zinc/28/44/28/556284428.db2.gz UZLJKSHYNQUJPG-HSZRJFAPSA-N 0 0 443.503 4.117 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009354920 556284768 /nfs/dbraw/zinc/28/47/68/556284768.db2.gz JAUSFTUDCKLVEX-GOSISDBHSA-N 0 0 446.290 4.452 50 30 IIEARN CCOc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000009484420 556294528 /nfs/dbraw/zinc/29/45/28/556294528.db2.gz JITRCYJDYGHDSV-OAQYLSRUSA-N 0 0 445.519 4.471 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(SC)nn32)cc1Br ZINC000009496012 556294846 /nfs/dbraw/zinc/29/48/46/556294846.db2.gz OKVRFWDMXUZROM-MRXNPFEDSA-N 0 0 449.374 4.429 50 30 IIEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000009560042 556299470 /nfs/dbraw/zinc/29/94/70/556299470.db2.gz QTTUOYCLTBQQHL-RHSMWYFYSA-N 0 0 441.911 4.457 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000032765212 556332616 /nfs/dbraw/zinc/33/26/16/556332616.db2.gz WRUPKMHBDWBHDQ-WHSLLNHNSA-N 0 0 438.528 4.290 50 30 IIEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2Cl)Nc2nc(C)cc(C)n2)cc1 ZINC000013943610 556340930 /nfs/dbraw/zinc/34/09/30/556340930.db2.gz ZEZBPBINNWCALZ-UHFFFAOYSA-N 0 0 429.933 4.324 50 30 IIEARN COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)S2)cc1 ZINC000014008753 556353788 /nfs/dbraw/zinc/35/37/88/556353788.db2.gz VCFWTJGYSBKSIT-GZTJUZNOSA-N 0 0 432.343 4.415 50 30 IIEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(Cl)cc1)c1cc(Cl)ccc1Cl ZINC000032573570 556373986 /nfs/dbraw/zinc/37/39/86/556373986.db2.gz GYUIXPLHODAQDU-NKVSQWTQSA-N 0 0 429.716 4.349 50 30 IIEARN COc1cc(CN=Nc2oc(-c3ccc(C)cc3)nc2C#N)cc(Br)c1O ZINC000032659595 556413474 /nfs/dbraw/zinc/41/34/74/556413474.db2.gz SULVDJTWMGSYFV-YVNNLAQVSA-N 0 0 427.258 4.444 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2cccnc2)cc1 ZINC000032829408 556416217 /nfs/dbraw/zinc/41/62/17/556416217.db2.gz BJJYQIFAGNRANJ-QFIPXVFZSA-N 0 0 443.532 4.026 50 30 IIEARN COc1cc(C#N)ccc1OCCCC(=O)N[C@H](C)COc1ccccc1C(F)(F)F ZINC000060012789 556419799 /nfs/dbraw/zinc/41/97/99/556419799.db2.gz JHAUDAXDHBRTJH-OAHLLOKOSA-N 0 0 436.430 4.328 50 30 IIEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)Cc1ccc(Cl)cc1Cl ZINC000014928565 556459049 /nfs/dbraw/zinc/45/90/49/556459049.db2.gz WLGMWWUEIQEKMY-UHFFFAOYSA-N 0 0 437.371 4.390 50 30 IIEARN COc1cc(/C=C2\S/C(=N\c3ccc(Br)cc3)NC2=O)cc(OC)c1O ZINC000015015663 556484892 /nfs/dbraw/zinc/48/48/92/556484892.db2.gz GKBIRLAJPYYZKL-DHDCSXOGSA-N 0 0 435.299 4.064 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1 ZINC000033834375 556568809 /nfs/dbraw/zinc/56/88/09/556568809.db2.gz AIPDHJPPNYVCHT-IPSOFBGUSA-N 0 0 431.554 4.011 50 30 IIEARN COC(=O)c1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000016011786 556574213 /nfs/dbraw/zinc/57/42/13/556574213.db2.gz JWZUKYIVAFRKAJ-ZRBLBEILSA-N 0 0 439.515 4.490 50 30 IIEARN COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000016097404 556582789 /nfs/dbraw/zinc/58/27/89/556582789.db2.gz AGOCYQXDRYQKIB-UHFFFAOYSA-N 0 0 430.467 4.162 50 30 IIEARN CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccccc4C#N)nc3)cc2C1=O ZINC000032915376 556612331 /nfs/dbraw/zinc/61/23/31/556612331.db2.gz GKGMNMXAWNICNZ-UHFFFAOYSA-N 0 0 440.459 4.394 50 30 IIEARN O=C1CS/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)N1 ZINC000016676006 556622353 /nfs/dbraw/zinc/62/23/53/556622353.db2.gz SAABAFYUGUDOOF-NUGSKGIGSA-N 0 0 444.347 4.458 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2cccc(Cl)c2)cc1 ZINC000016734485 556632806 /nfs/dbraw/zinc/63/28/06/556632806.db2.gz LQFFHCAAJVDHGE-FQEVSTJZSA-N 0 0 427.884 4.130 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OCC=C)cc2)cc1 ZINC000016734346 556632895 /nfs/dbraw/zinc/63/28/95/556632895.db2.gz CWBZEMWPUXKXNJ-QHCPKHFHSA-N 0 0 449.503 4.041 50 30 IIEARN C/C(=N/NS(=O)(=O)c1cc(C)ccc1C)c1cccc(NC(=O)c2ccoc2C)c1 ZINC000017094487 556657590 /nfs/dbraw/zinc/65/75/90/556657590.db2.gz SVCJFTAQILZFHT-JLPGSUDCSA-N 0 0 425.510 4.160 50 30 IIEARN CCn1cc(CN2C(=O)CS/C2=N\c2c(C)nn(Cc3ccccc3C)c2C)c(C)n1 ZINC000017100706 556665672 /nfs/dbraw/zinc/66/56/72/556665672.db2.gz OSSLDEOWNVQMHN-VHXPQNKSSA-N 0 0 436.585 4.145 50 30 IIEARN CCN1C(=O)/C(=C\c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)SC1=S ZINC000013779231 556731230 /nfs/dbraw/zinc/73/12/30/556731230.db2.gz RKDFAERNONJEEU-QGOAFFKASA-N 0 0 438.578 4.226 50 30 IIEARN CCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1OC ZINC000005234035 556746407 /nfs/dbraw/zinc/74/64/07/556746407.db2.gz WDZLINMMUGXHHT-MNQDVBFDSA-N 0 0 425.554 4.211 50 30 IIEARN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000002320177 556760342 /nfs/dbraw/zinc/76/03/42/556760342.db2.gz MMWWGWSMEWYIIP-YQMDHOPXSA-N 0 0 429.929 4.495 50 30 IIEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019536511 556794124 /nfs/dbraw/zinc/79/41/24/556794124.db2.gz NFRRZBKEFJOPDY-HSZRJFAPSA-N 0 0 431.488 4.185 50 30 IIEARN CCOc1ccc(NC(=O)C[C@@H]2CC3=C(C[C@@H](c4ccccc4C)CC3=O)NC2=O)cc1 ZINC000334160511 556836797 /nfs/dbraw/zinc/83/67/97/556836797.db2.gz GIJPLCAQBGZMCW-MSOLQXFVSA-N 0 0 432.520 4.259 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019880565 556936943 /nfs/dbraw/zinc/93/69/43/556936943.db2.gz BITQSYFYGDGYJR-VBKZILBWSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN O=C1/C(=N\c2ccc(F)cc2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 ZINC000020158680 556993338 /nfs/dbraw/zinc/99/33/38/556993338.db2.gz BQMFNMQHRQWCPM-FVDSYPCUSA-N 0 0 428.511 4.068 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2cc(C)cc(C)c2)ccc1C ZINC000046128063 557039060 /nfs/dbraw/zinc/03/90/60/557039060.db2.gz MXXOVVIDLHZYGI-UHFFFAOYSA-N 0 0 429.524 4.363 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046128139 557039087 /nfs/dbraw/zinc/03/90/87/557039087.db2.gz PMCXKFFEDWFRQV-UHFFFAOYSA-N 0 0 439.878 4.231 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)c1 ZINC000046128577 557039390 /nfs/dbraw/zinc/03/93/90/557039390.db2.gz ZLJOIBSIVLOGCJ-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000046131440 557039769 /nfs/dbraw/zinc/03/97/69/557039769.db2.gz LZQKXLYPHBGQIE-GOSISDBHSA-N 0 0 431.920 4.124 50 30 IIEARN CN(c1ccsc1C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000049004149 557092245 /nfs/dbraw/zinc/09/22/45/557092245.db2.gz KDCVVQLUIOHNFH-UHFFFAOYSA-N 0 0 431.926 4.351 50 30 IIEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)CC2)cc1 ZINC000049573956 557113842 /nfs/dbraw/zinc/11/38/42/557113842.db2.gz YMGHBXFFENZGDG-DWXRJYCRSA-N 0 0 442.563 4.324 50 30 IIEARN N#Cc1ccnc(N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1 ZINC000024667896 557122244 /nfs/dbraw/zinc/12/22/44/557122244.db2.gz YAWMENDVNUGJOF-UHFFFAOYSA-N 0 0 425.536 4.007 50 30 IIEARN N#Cc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 ZINC000011371953 557128465 /nfs/dbraw/zinc/12/84/65/557128465.db2.gz FCTMXFDZHUDSMW-QHCPKHFHSA-N 0 0 426.451 4.158 50 30 IIEARN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O ZINC000002805924 557130122 /nfs/dbraw/zinc/13/01/22/557130122.db2.gz KUQKMGNLJZAFBG-UNOMPAQXSA-N 0 0 438.505 4.113 50 30 IIEARN C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000016247278 557147692 /nfs/dbraw/zinc/14/76/92/557147692.db2.gz PIKMNWPZGOMHRH-LDADJPATSA-N 0 0 448.573 4.002 50 30 IIEARN C=CCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)SC1=S ZINC000097990491 557186746 /nfs/dbraw/zinc/18/67/46/557186746.db2.gz AWBSQXONUDVRCC-MHWRWJLKSA-N 0 0 431.564 4.224 50 30 IIEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(C)(C)C)cc1 ZINC000100874543 557196748 /nfs/dbraw/zinc/19/67/48/557196748.db2.gz KAVACJHBOVZQPS-LNVKXUELSA-N 0 0 428.579 4.331 50 30 IIEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1 ZINC000096324541 557199540 /nfs/dbraw/zinc/19/95/40/557199540.db2.gz GDWHLRABXMDTLD-HXUWFJFHSA-N 0 0 437.521 4.012 50 30 IIEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973946 557208843 /nfs/dbraw/zinc/20/88/43/557208843.db2.gz PTZSMBBFQQQKAD-HATACVMWSA-N 0 0 436.942 4.030 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000026458991 557241674 /nfs/dbraw/zinc/24/16/74/557241674.db2.gz YPVPJNBPIKIVHB-NRFANRHFSA-N 0 0 437.423 4.214 50 30 IIEARN COc1ccc(/C=N/N=C2\NC(=O)C(Cc3cccc(Cl)c3Cl)S2)cc1OC ZINC000018209292 557251735 /nfs/dbraw/zinc/25/17/35/557251735.db2.gz LUBDRLIYPQFDCJ-CPHRPENTSA-N 0 0 438.336 4.175 50 30 IIEARN CCCCn1cnc2c(c1=N)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)O2 ZINC000101118944 557256879 /nfs/dbraw/zinc/25/68/79/557256879.db2.gz HQNIWZHNBFWAOC-FQEVSTJZSA-N 0 0 437.540 4.347 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3ccc(OCC)cc3)C2=O)cc1 ZINC000100567310 557265057 /nfs/dbraw/zinc/26/50/57/557265057.db2.gz KOPXEYSUKDGYLY-FQEVSTJZSA-N 0 0 441.553 4.146 50 30 IIEARN O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1)c1ccc(Cl)cc1 ZINC000027663825 557269955 /nfs/dbraw/zinc/26/99/55/557269955.db2.gz ZCHMMXNYKLEWRR-UHFFFAOYSA-N 0 0 428.322 4.455 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101314030 557272501 /nfs/dbraw/zinc/27/25/01/557272501.db2.gz SKCPUTFAPNHQOB-ZHHPLPSFSA-N 0 0 426.472 4.268 50 30 IIEARN COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC(C)C ZINC000101393722 557283170 /nfs/dbraw/zinc/28/31/70/557283170.db2.gz LVLOUZWLCDLTGX-UHFFFAOYSA-N 0 0 429.476 4.254 50 30 biogenic,in-vitro IIEARN CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000101621134 557292507 /nfs/dbraw/zinc/29/25/07/557292507.db2.gz VRHGLNSKBPESKK-MOBKVPTQSA-N 0 0 442.427 4.424 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 ZINC000014076982 557299394 /nfs/dbraw/zinc/29/93/94/557299394.db2.gz QIUDLZOPISEQDM-IBGZPJMESA-N 0 0 442.581 4.087 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(NC(=O)CC)cc2)nnc1-c1ccccc1OC ZINC000014160665 557311849 /nfs/dbraw/zinc/31/18/49/557311849.db2.gz GIJJJLRTMBNZDJ-UHFFFAOYSA-N 0 0 436.537 4.463 50 30 IIEARN N#Cc1ccc(CS(=O)(=O)N[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 ZINC000014201047 557316774 /nfs/dbraw/zinc/31/67/74/557316774.db2.gz XSGUXRLSJWNLHD-OAQYLSRUSA-N 0 0 428.460 4.369 50 30 IIEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OCC ZINC000002850790 557320907 /nfs/dbraw/zinc/32/09/07/557320907.db2.gz QRLOQITZJSEHIV-QHCPKHFHSA-N 0 0 449.503 4.257 50 30 IIEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000102577343 557355160 /nfs/dbraw/zinc/35/51/60/557355160.db2.gz LDAVBBQRAWYCGU-OAQYLSRUSA-N 0 0 445.519 4.383 50 30 IIEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604340 557358071 /nfs/dbraw/zinc/35/80/71/557358071.db2.gz AVTQXXNUBIFVNP-HOGKFDNTSA-N 0 0 443.459 4.287 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102701834 557365641 /nfs/dbraw/zinc/36/56/41/557365641.db2.gz ILMQAIQUFSBQTM-AYWGPLOBSA-N 0 0 445.519 4.102 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000100213071 557369469 /nfs/dbraw/zinc/36/94/69/557369469.db2.gz ZHMSWFVKKJYJQB-BIBRTQAFSA-N 0 0 445.928 4.107 50 30 IIEARN Cc1cc(CSc2ccccc2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)no1 ZINC000023881662 557376738 /nfs/dbraw/zinc/37/67/38/557376738.db2.gz AXEHQXAYQGMHGV-UHFFFAOYSA-N 0 0 432.549 4.105 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262264 557397001 /nfs/dbraw/zinc/39/70/01/557397001.db2.gz GCJOPHAXHGHMAZ-OFBVGVCLSA-N 0 0 425.407 4.435 50 30 IIEARN COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000100279812 557397039 /nfs/dbraw/zinc/39/70/39/557397039.db2.gz MVUXUSXSOXQJFI-NPNYCVGBSA-N 0 0 445.928 4.025 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102876063 557397412 /nfs/dbraw/zinc/39/74/12/557397412.db2.gz ZHGZNIJNZVXSPO-JBCNATCCSA-N 0 0 435.911 4.357 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc(C)c(C)s1 ZINC000102926234 557410025 /nfs/dbraw/zinc/41/00/25/557410025.db2.gz PZUYRDAYPOGLNM-GROYHEBESA-N 0 0 426.519 4.456 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102929484 557411469 /nfs/dbraw/zinc/41/14/69/557411469.db2.gz UMVXGAXNEZPHGH-SELCWUDQSA-N 0 0 427.913 4.110 50 30 IIEARN C#CC[C@]1(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)CCCN1C(=O)OC(C)(C)C ZINC000408515010 557412399 /nfs/dbraw/zinc/41/23/99/557412399.db2.gz FMKRQVUCPVCASG-HSZRJFAPSA-N 0 0 445.947 4.198 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 ZINC000104130673 557451065 /nfs/dbraw/zinc/45/10/65/557451065.db2.gz VVORCNUQDVOYEZ-MOBKVPTQSA-N 0 0 433.435 4.469 50 30 IIEARN CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C2(c3cccc(Cl)c3)CCC2)c1 ZINC000104302845 557454102 /nfs/dbraw/zinc/45/41/02/557454102.db2.gz JCMKFQBDEHDGPI-QQTULTPQSA-N 0 0 445.972 4.213 50 30 IIEARN Cc1ccc([C@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044974005 557542009 /nfs/dbraw/zinc/54/20/09/557542009.db2.gz HOSDXXFGKGVPBI-OAQYLSRUSA-N 0 0 441.531 4.094 50 30 IIEARN Cc1ccc(C(=O)N/C(=N/c2cccc(Br)c2)NCc2ccncc2)cc1F ZINC000045940080 557548596 /nfs/dbraw/zinc/54/85/96/557548596.db2.gz YJFRDSODNVXJLY-UHFFFAOYSA-N 0 0 441.304 4.499 50 30 IIEARN COc1cccc(NC(=NCc2ccncc2)NC(=O)c2ccc(Br)cc2)c1 ZINC000045940617 557549078 /nfs/dbraw/zinc/54/90/78/557549078.db2.gz PZRGHLLCPCWWAL-UHFFFAOYSA-N 0 0 439.313 4.060 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000001097819 562920526 /nfs/dbraw/zinc/92/05/26/562920526.db2.gz RFOIDJZODOFUNK-NXCFDTQHSA-N 0 0 436.552 4.160 50 30 IIEARN COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2C#N)cc1 ZINC000001404339 562921817 /nfs/dbraw/zinc/92/18/17/562921817.db2.gz XFJGTQYKPGVJHT-UHFFFAOYSA-N 0 0 426.881 4.305 50 30 IIEARN N#Cc1c(NC(=O)COc2ccc(C(=O)NCCc3ccccc3)cc2)sc2c1CCC2 ZINC000000950219 568645161 /nfs/dbraw/zinc/64/51/61/568645161.db2.gz SRTWZIJIJOVRLI-UHFFFAOYSA-N 0 0 445.544 4.098 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000019137935 568745167 /nfs/dbraw/zinc/74/51/67/568745167.db2.gz DFXDGDKMBYFCPJ-JOCHJYFZSA-N 0 0 430.460 4.190 50 30 IIEARN CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)ccc1OCC#N ZINC000003769168 568754603 /nfs/dbraw/zinc/75/46/03/568754603.db2.gz HTESHGYAVOKDPS-XSFVSMFZSA-N 0 0 439.562 4.459 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1Cl ZINC000009307628 568818241 /nfs/dbraw/zinc/81/82/41/568818241.db2.gz ACCTUOOSOQQKCJ-UHFFFAOYSA-N 0 0 442.928 4.287 50 30 IIEARN CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c1 ZINC000012029482 568821230 /nfs/dbraw/zinc/82/12/30/568821230.db2.gz UVRLWEBLNNYRHD-OAQYLSRUSA-N 0 0 435.474 4.080 50 30 IIEARN C=CCN(Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014956141 568827645 /nfs/dbraw/zinc/82/76/45/568827645.db2.gz DLVDBWLOAUZQDQ-HSZRJFAPSA-N 0 0 435.593 4.331 50 30 IIEARN C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccccc2OC)n1-c1ccc(OCC)cc1 ZINC000016864758 568830398 /nfs/dbraw/zinc/83/03/98/568830398.db2.gz HJRUOJZXEVYNGP-MRXNPFEDSA-N 0 0 438.553 4.124 50 30 IIEARN C=CCn1c(C)cc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)c1C ZINC000016940898 568830446 /nfs/dbraw/zinc/83/04/46/568830446.db2.gz DQUVIFZDWPNCDE-UHFFFAOYSA-N 0 0 436.581 4.352 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2ccccc2n1 ZINC000000816367 568832401 /nfs/dbraw/zinc/83/24/01/568832401.db2.gz VRMWSLDPAGVDRA-UHFFFAOYSA-N 0 0 431.521 4.419 50 30 IIEARN O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccccc1Br ZINC000002365925 568835212 /nfs/dbraw/zinc/83/52/12/568835212.db2.gz ZUNBCCSJIMEFTE-UHFFFAOYSA-N 0 0 429.295 4.452 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccncc1 ZINC000019634741 568854933 /nfs/dbraw/zinc/85/49/33/568854933.db2.gz KCXAPGRLJYCBKK-UHFFFAOYSA-N 0 0 441.586 4.156 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000020311052 568856009 /nfs/dbraw/zinc/85/60/09/568856009.db2.gz BWLGKFWLDXQCBY-OQKWZONESA-N 0 0 435.549 4.067 50 30 IIEARN C=CCn1c(-c2ccc(F)cc2)nn(CN2CCN(Cc3ccsc3)CC2)c1=S ZINC000023250898 568859399 /nfs/dbraw/zinc/85/93/99/568859399.db2.gz ITHSRQYNQCLYBR-UHFFFAOYSA-N 0 0 429.590 4.243 50 30 IIEARN C=CCN(C(=O)CCn1cnc2sc(C)c(C)c2c1=O)c1nc2c(s1)CCCC2 ZINC000023451300 568859594 /nfs/dbraw/zinc/85/95/94/568859594.db2.gz CUYPQDMNKFWIPB-UHFFFAOYSA-N 0 0 428.583 4.019 50 30 IIEARN Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNC(=S)Nc2ccccc2)cc1 ZINC000252641805 568902751 /nfs/dbraw/zinc/90/27/51/568902751.db2.gz ZFVWEEYOTRKFGR-UHFFFAOYSA-N 0 0 425.535 4.083 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c(OC)c1 ZINC000001823958 568915717 /nfs/dbraw/zinc/91/57/17/568915717.db2.gz HTNLOLWICKMYBG-JJFYIABZSA-N 0 0 447.399 4.447 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 ZINC000006500791 568927816 /nfs/dbraw/zinc/92/78/16/568927816.db2.gz SZTABWDYXFWMNF-ZPKJPUMHSA-N 0 0 441.553 4.464 50 30 IIEARN N#Cc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccs3)c3cc(F)ccc32)c1 ZINC000036167327 568967697 /nfs/dbraw/zinc/96/76/97/568967697.db2.gz BFLKQQPJAYADIC-QHCPKHFHSA-N 0 0 449.532 4.348 50 30 IIEARN Cc1ccc2c(c1C)-n1cccc1C1(CCN(S(=O)(=O)c3cccc(C#N)c3)CC1)N2 ZINC000064848215 568971595 /nfs/dbraw/zinc/97/15/95/568971595.db2.gz BMDRUPGAYFKBKC-UHFFFAOYSA-N 0 0 432.549 4.071 50 30 biogenic IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)CCC ZINC000169677914 568990617 /nfs/dbraw/zinc/99/06/17/568990617.db2.gz DVEXCVLMXZPABK-SIKLNZKXSA-N 0 0 446.588 4.041 50 30 IIEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000014605424 569159583 /nfs/dbraw/zinc/15/95/83/569159583.db2.gz FYHMJBMDMKQJSL-SANMLTNESA-N 0 0 447.579 4.456 50 30 IIEARN COc1ccc(N2CCN(c3oc(/C=C/c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1 ZINC000016768432 569161394 /nfs/dbraw/zinc/16/13/94/569161394.db2.gz LNNCYRZVILOEAT-VZUCSPMQSA-N 0 0 446.507 4.069 50 30 IIEARN Cc1ccc(S(=O)(=O)NN=Cc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 ZINC000252505850 569188197 /nfs/dbraw/zinc/18/81/97/569188197.db2.gz OABADPBSEHOLMO-UHFFFAOYSA-N 0 0 427.913 4.213 50 30 IIEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccc2c(c1)OCO2 ZINC000002207515 569193698 /nfs/dbraw/zinc/19/36/98/569193698.db2.gz UUIMIQMIQZLPFD-UHFFFAOYSA-N 0 0 428.242 4.229 50 30 IIEARN CCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252615805 569197546 /nfs/dbraw/zinc/19/75/46/569197546.db2.gz JVBYNJULZYRERZ-YDOFSLMMSA-N 0 0 426.494 4.114 50 30 IIEARN CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252615804 569197552 /nfs/dbraw/zinc/19/75/52/569197552.db2.gz JVBYNJULZYRERZ-LRSFCCPYSA-N 0 0 426.494 4.114 50 30 IIEARN COc1ccccc1N=C1S[C@@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1C ZINC000252618948 569198142 /nfs/dbraw/zinc/19/81/42/569198142.db2.gz LLFGZCOZCZQZLU-MRXNPFEDSA-N 0 0 448.342 4.048 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc(C(=O)OC(C)C)cc1 ZINC000252624697 569202868 /nfs/dbraw/zinc/20/28/68/569202868.db2.gz PSZZWPTYKNZURJ-UHFFFAOYSA-N 0 0 427.464 4.384 50 30 IIEARN COCCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)SC1=Nc1ccccc1 ZINC000252630454 569204011 /nfs/dbraw/zinc/20/40/11/569204011.db2.gz UZZHNTROEXZQBA-VZTGFIPTSA-N 0 0 433.327 4.405 50 30 IIEARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CO/N=C/c1ccccc1O ZINC000027527885 569263490 /nfs/dbraw/zinc/26/34/90/569263490.db2.gz AHYALGVUKYBJKZ-UFFVCSGVSA-N 0 0 430.507 4.348 50 30 IIEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc2c1OCCO2 ZINC000253414193 569266152 /nfs/dbraw/zinc/26/61/52/569266152.db2.gz WSSCAUUZBLZWCZ-CJMVGXJBSA-N 0 0 446.411 4.117 50 30 biogenic IIEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1 ZINC000000662102 569284941 /nfs/dbraw/zinc/28/49/41/569284941.db2.gz YKXKQRXPVOLEIX-UHFFFAOYSA-N 0 0 435.505 4.377 50 30 IIEARN CCOc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2)cc1 ZINC000002416419 569301512 /nfs/dbraw/zinc/30/15/12/569301512.db2.gz QPOLGFYQVGBBQM-UHFFFAOYSA-N 0 0 446.532 4.157 50 30 IIEARN N#Cc1nc(-c2cccc3ccccc32)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000002434071 569303584 /nfs/dbraw/zinc/30/35/84/569303584.db2.gz LRHJBFSYXMNCTB-UHFFFAOYSA-N 0 0 438.487 4.417 50 30 IIEARN CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000012860320 569304908 /nfs/dbraw/zinc/30/49/08/569304908.db2.gz PEDDBGCKUJLWLL-CQXHPCKPSA-N 0 0 441.568 4.475 50 30 biogenic IIEARN CC(=O)Nc1ccc2nc(N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)cc(C)c2c1 ZINC000013347285 569312990 /nfs/dbraw/zinc/31/29/90/569312990.db2.gz BKTVXZCXBABZBS-UHFFFAOYSA-N 0 0 427.508 4.228 50 30 IIEARN O=C(NCc1nc(-c2ccccc2F)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000328591295 569316929 /nfs/dbraw/zinc/31/69/29/569316929.db2.gz PMQFRCZIUFAXJN-UHFFFAOYSA-N 0 0 442.472 4.199 50 30 IIEARN C=C(C)COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)OCC)cc1OC ZINC000079189179 569327903 /nfs/dbraw/zinc/32/79/03/569327903.db2.gz XWTKNCJWGBWCGN-OFNKIYASSA-N 0 0 436.460 4.213 50 30 biogenic IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@@H]1c1ccccc1F ZINC000019771452 569329279 /nfs/dbraw/zinc/32/92/79/569329279.db2.gz SMUWBXOYAPXZFC-NPMXOYFQSA-N 0 0 435.451 4.089 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)Nc2cc(F)ccc2F)c(C#N)c1-c1cccs1 ZINC000019852331 569330344 /nfs/dbraw/zinc/33/03/44/569330344.db2.gz SQSOOPXIIKTATE-UHFFFAOYSA-N 0 0 427.461 4.145 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c(C#N)c1-c1cccs1 ZINC000019852091 569330507 /nfs/dbraw/zinc/33/05/07/569330507.db2.gz RGBCYBFDOURRRD-UHFFFAOYSA-N 0 0 449.605 4.313 50 30 IIEARN CCOc1ccc(N(C(C)=O)C2=C(N3CCC(C)CC3)C(=O)c3ccccc3C2=O)cc1 ZINC000020060344 569333086 /nfs/dbraw/zinc/33/30/86/569333086.db2.gz VNTFZHYIOUAUSF-UHFFFAOYSA-N 0 0 432.520 4.461 50 30 IIEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1 ZINC000002481529 569404947 /nfs/dbraw/zinc/40/49/47/569404947.db2.gz DRTWMMHUKOCOOK-IBGZPJMESA-N 0 0 427.884 4.361 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501859 569406098 /nfs/dbraw/zinc/40/60/98/569406098.db2.gz KUOGWNMNCKQSLQ-LJQANCHMSA-N 0 0 433.489 4.194 50 30 IIEARN CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002624597 569411459 /nfs/dbraw/zinc/41/14/59/569411459.db2.gz GVXPXEHBLDMCNM-UHFFFAOYSA-N 0 0 425.897 4.289 50 30 IIEARN N#CCCN(C(=O)COC(=O)CCc1ncc(-c2ccccc2)o1)c1cccc(Cl)c1 ZINC000028990443 569424087 /nfs/dbraw/zinc/42/40/87/569424087.db2.gz AJGRIVYVXMHYBA-UHFFFAOYSA-N 0 0 437.883 4.418 50 30 IIEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226921604 569430154 /nfs/dbraw/zinc/43/01/54/569430154.db2.gz CDNPVAMMBPNUFP-BHDDXSALSA-N 0 0 429.863 4.263 50 30 IIEARN CCOC(=O)c1sc2nc(SCC#N)n(CCc3ccc(Cl)cc3)c(=O)c2c1C ZINC000003010544 569435399 /nfs/dbraw/zinc/43/53/99/569435399.db2.gz BGFPWTDXPPEZML-UHFFFAOYSA-N 0 0 447.969 4.455 50 30 IIEARN N#Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 ZINC000003221491 569442019 /nfs/dbraw/zinc/44/20/19/569442019.db2.gz FFJIPEUZEMHFKN-UHFFFAOYSA-N 0 0 437.908 4.215 50 30 IIEARN N#Cc1ccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 ZINC000003296425 569444787 /nfs/dbraw/zinc/44/47/87/569444787.db2.gz XVJDWLAHLQYBTR-OAQYLSRUSA-N 0 0 429.501 4.186 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nnc1-c1ccncc1 ZINC000003392069 569449303 /nfs/dbraw/zinc/44/93/03/569449303.db2.gz DBTWPYQAGSPNJF-MRXNPFEDSA-N 0 0 425.558 4.127 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)Nc3ccc4oc(C(F)(F)F)nc4c3)CC2)cc1 ZINC000058315576 569452952 /nfs/dbraw/zinc/45/29/52/569452952.db2.gz BIGQFCKXEFXHOD-UHFFFAOYSA-N 0 0 429.402 4.068 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c1OC ZINC000217973438 569455519 /nfs/dbraw/zinc/45/55/19/569455519.db2.gz JJVLXXNUYDXEAM-UMUMUWHJSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN C=CCN1c2ccccc2[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032091835 569459644 /nfs/dbraw/zinc/45/96/44/569459644.db2.gz MWWYXEKVSPQGQF-HSZRJFAPSA-N 0 0 427.489 4.292 50 30 IIEARN C=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004183293 569460773 /nfs/dbraw/zinc/46/07/73/569460773.db2.gz MPUAQCLMCBZOCW-JOCHJYFZSA-N 0 0 427.566 4.204 50 30 IIEARN Cc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)c(C)n(/N=C\c3ccc(F)cc3)c2=O)cc1 ZINC000008733624 569472539 /nfs/dbraw/zinc/47/25/39/569472539.db2.gz NCMBSLBFUATDTG-VYYCAZPPSA-N 0 0 429.455 4.129 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c1C#N ZINC000008751526 569473491 /nfs/dbraw/zinc/47/34/91/569473491.db2.gz DVYFBRAZOAZKRH-UHFFFAOYSA-N 0 0 446.536 4.442 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nnc1C1CCCCC1 ZINC000008771730 569475206 /nfs/dbraw/zinc/47/52/06/569475206.db2.gz BHKCPRSMGTVCBJ-UHFFFAOYSA-N 0 0 439.585 4.135 50 30 IIEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000008844455 569478602 /nfs/dbraw/zinc/47/86/02/569478602.db2.gz UMFNLQZNKQVPFB-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN FC(F)(F)c1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000008856889 569479823 /nfs/dbraw/zinc/47/98/23/569479823.db2.gz XOHAJDMDHIBEGQ-MFKUBSTISA-N 0 0 433.482 4.317 50 30 IIEARN Brc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 ZINC000008872910 569481003 /nfs/dbraw/zinc/48/10/03/569481003.db2.gz VKSNTHROYXRBDU-HMAPJEAMSA-N 0 0 438.333 4.424 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008895046 569483747 /nfs/dbraw/zinc/48/37/47/569483747.db2.gz KEADLHBPJPUPTI-QFIPXVFZSA-N 0 0 446.459 4.339 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OCc4ccc(C(=O)OC)cc4)ccc3C2=O)cc1 ZINC000008917863 569486117 /nfs/dbraw/zinc/48/61/17/569486117.db2.gz BIXAQBBHFULBQA-QRVIBDJDSA-N 0 0 444.439 4.455 50 30 biogenic IIEARN COc1ccc(-c2csc(C3=C(N)N([C@H](C)CCc4ccccc4)CC3=O)n2)cc1OC ZINC000008991656 569495294 /nfs/dbraw/zinc/49/52/94/569495294.db2.gz OXJBCLDVTVSGBF-MRXNPFEDSA-N 0 0 449.576 4.361 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4c(C)cccc4C)nc3c2[C@H]1c1ccco1 ZINC000008994090 569495481 /nfs/dbraw/zinc/49/54/81/569495481.db2.gz JNJCPWJOKJLSRI-FQEVSTJZSA-N 0 0 430.464 4.300 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(F)c(Cl)c4)CC3=O)n2)cc1OC ZINC000008993584 569495511 /nfs/dbraw/zinc/49/55/11/569495511.db2.gz SLVNFBDZZCKQGB-UHFFFAOYSA-N 0 0 445.903 4.336 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008996519 569495815 /nfs/dbraw/zinc/49/58/15/569495815.db2.gz DOLCVJPLSNLTQN-JOCHJYFZSA-N 0 0 446.459 4.339 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000009041243 569497613 /nfs/dbraw/zinc/49/76/13/569497613.db2.gz STGPBURKCWJWHD-YOEHRIQHSA-N 0 0 448.338 4.268 50 30 IIEARN COc1ccc(C(=O)OCCNc2nc(SC)nc(-c3ccc(C)cc3)c2C#N)cc1 ZINC000009042135 569497678 /nfs/dbraw/zinc/49/76/78/569497678.db2.gz YWRSOXQHGZOXFN-UHFFFAOYSA-N 0 0 434.521 4.323 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000009041972 569497701 /nfs/dbraw/zinc/49/77/01/569497701.db2.gz OILZEDGUVUMCQU-OXQOHEQNSA-N 0 0 427.884 4.106 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(NCc3ccccc3)s1)CCC2 ZINC000009056769 569499090 /nfs/dbraw/zinc/49/90/90/569499090.db2.gz NURRLLVBYBKRAH-UHFFFAOYSA-N 0 0 427.580 4.303 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000009066028 569499890 /nfs/dbraw/zinc/49/98/90/569499890.db2.gz PACLHLBECBVTHA-QHCPKHFHSA-N 0 0 445.519 4.341 50 30 IIEARN CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(SC(F)F)cc3)S2)cc1 ZINC000009087022 569500796 /nfs/dbraw/zinc/50/07/96/569500796.db2.gz FSGOTHOQRXWADP-FZJZADEZSA-N 0 0 434.537 4.232 50 30 IIEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009184767 569509985 /nfs/dbraw/zinc/50/99/85/569509985.db2.gz WNBKTNMVIJMDJF-HSZRJFAPSA-N 0 0 449.507 4.156 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000009272336 569517924 /nfs/dbraw/zinc/51/79/24/569517924.db2.gz JAIZOKCKMKFBRF-QHCPKHFHSA-N 0 0 442.471 4.437 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000009312522 569521888 /nfs/dbraw/zinc/52/18/88/569521888.db2.gz GBCISDBAPNFHID-MWTRTKDXSA-N 0 0 426.472 4.184 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 ZINC000009329822 569522983 /nfs/dbraw/zinc/52/29/83/569522983.db2.gz YEDBIUFQFRURRO-HXUWFJFHSA-N 0 0 429.538 4.398 50 30 IIEARN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000009334471 569523162 /nfs/dbraw/zinc/52/31/62/569523162.db2.gz AIZCMCPTZFRTEN-QHCPKHFHSA-N 0 0 445.519 4.341 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc([N+](=O)[O-])cc2Cl)c1C#N ZINC000009336288 569523431 /nfs/dbraw/zinc/52/34/31/569523431.db2.gz WORWSVXOTUVFCY-UHFFFAOYSA-N 0 0 428.832 4.197 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009358552 569525737 /nfs/dbraw/zinc/52/57/37/569525737.db2.gz SQYDMUYMADYMGX-TZIWHRDSSA-N 0 0 440.927 4.163 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000009374751 569527170 /nfs/dbraw/zinc/52/71/70/569527170.db2.gz BJRIOQOUSUEXAG-QMHKHESXSA-N 0 0 435.520 4.358 50 30 biogenic IIEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2OC)C3=O)cc1 ZINC000009419219 569532562 /nfs/dbraw/zinc/53/25/62/569532562.db2.gz GOQWUCDGESGHKE-XKZIYDEJSA-N 0 0 438.457 4.088 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000009425008 569533146 /nfs/dbraw/zinc/53/31/46/569533146.db2.gz ORDHQBUGMVCNCJ-HSZRJFAPSA-N 0 0 445.471 4.180 50 30 IIEARN COC(=O)[C@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C(C)(C)C)[C@H]1c1ccc(OC)cc1 ZINC000009461989 569537133 /nfs/dbraw/zinc/53/71/33/569537133.db2.gz SSDDMFLSOAWXQU-NBCVKUGOSA-N 0 0 444.531 4.361 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000009461894 569537142 /nfs/dbraw/zinc/53/71/42/569537142.db2.gz OIFUCSSUPRRPCC-JOCHJYFZSA-N 0 0 430.460 4.272 50 30 IIEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc21 ZINC000009461837 569537175 /nfs/dbraw/zinc/53/71/75/569537175.db2.gz NYGPORORMIGFDE-LQKURTRISA-N 0 0 444.539 4.368 50 30 IIEARN Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cccnc1 ZINC000009469154 569538735 /nfs/dbraw/zinc/53/87/35/569538735.db2.gz VHHLMFGQWYJYIS-UHFFFAOYSA-N 0 0 426.505 4.240 50 30 IIEARN N#CCCn1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c2ccccc21 ZINC000009469508 569538806 /nfs/dbraw/zinc/53/88/06/569538806.db2.gz NXTUEWNKAOUYJT-UHFFFAOYSA-N 0 0 432.461 4.309 50 30 IIEARN CCOC(=O)c1sc2nc(SCC#N)n(Cc3cccc(Cl)c3)c(=O)c2c1C ZINC000009473923 569539024 /nfs/dbraw/zinc/53/90/24/569539024.db2.gz XVQXUHHRARBYBE-UHFFFAOYSA-N 0 0 433.942 4.261 50 30 IIEARN COc1cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000009484794 569539538 /nfs/dbraw/zinc/53/95/38/569539538.db2.gz INVQBBQUGYDDIR-JOCHJYFZSA-N 0 0 431.492 4.468 50 30 IIEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000009494371 569540919 /nfs/dbraw/zinc/54/09/19/569540919.db2.gz NWTGNPHBZBJQCX-BDJLRTHQSA-N 0 0 426.498 4.133 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(N(C)C)cc4)nn32)cc1OC ZINC000009602011 569551682 /nfs/dbraw/zinc/55/16/82/569551682.db2.gz ALUOWJMPLZKYDO-HSZRJFAPSA-N 0 0 445.523 4.050 50 30 IIEARN N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)sc2c1CCC2 ZINC000009614235 569553152 /nfs/dbraw/zinc/55/31/52/569553152.db2.gz URRBAGYKDLRTFE-UHFFFAOYSA-N 0 0 430.533 4.089 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N(C)C)cc2)c1 ZINC000009670185 569558271 /nfs/dbraw/zinc/55/82/71/569558271.db2.gz QRSJHAXYYDLANT-UHFFFAOYSA-N 0 0 435.549 4.386 50 30 IIEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 ZINC000009850548 569571396 /nfs/dbraw/zinc/57/13/96/569571396.db2.gz GIRPCKRVQFDFLG-BAOKRACBSA-N 0 0 436.306 4.178 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009969610 569576076 /nfs/dbraw/zinc/57/60/76/569576076.db2.gz LNDJZEASPYRSAV-JOCHJYFZSA-N 0 0 431.444 4.329 50 30 IIEARN CCC(=O)NC(=S)Nc1nc(C)c(C(=O)/C=C/c2cccc(Br)c2)s1 ZINC000025585566 569583602 /nfs/dbraw/zinc/58/36/02/569583602.db2.gz CUUFRSJYLQMOLW-BQYQJAHWSA-N 0 0 438.372 4.333 50 30 IIEARN Cc1nc(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c(C)c1C ZINC000100631663 569588155 /nfs/dbraw/zinc/58/81/55/569588155.db2.gz LOVNDAPDWGHAES-INIZCTEOSA-N 0 0 430.327 4.065 50 30 IIEARN CCOC(=O)c1cc(C#N)c(N2CCN(Cc3ccccc3)CC2)nc1-c1ccccc1 ZINC000004501552 132272162 /nfs/dbraw/zinc/27/21/62/132272162.db2.gz PRULFPZPVWWKGR-UHFFFAOYSA-N 0 0 426.520 4.119 50 30 IIEARN N#Cc1c(=O)n2c(nc1-c1ccccc1)SCN(c1ccccc1Br)C2 ZINC000013685265 132353443 /nfs/dbraw/zinc/35/34/43/132353443.db2.gz QSJQOLPOUBOUDQ-UHFFFAOYSA-N 0 0 425.311 4.072 50 30 IIEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1OC ZINC000021177454 518328619 /nfs/dbraw/zinc/32/86/19/518328619.db2.gz KZOPIDODZGTCDI-INIZCTEOSA-N 0 0 444.516 4.285 50 30 IIEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(C(=O)OC)cc3)c(C)c12 ZINC000012893081 518610701 /nfs/dbraw/zinc/61/07/01/518610701.db2.gz MBDIQJZDFSCJIT-UHFFFAOYSA-N 0 0 435.476 4.333 50 30 biogenic IIEARN C=C(C)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1 ZINC000022671326 518625207 /nfs/dbraw/zinc/62/52/07/518625207.db2.gz DIGDSTOGYKIMJZ-UHFFFAOYSA-N 0 0 427.595 4.125 50 30 IIEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C ZINC000002660306 518625435 /nfs/dbraw/zinc/62/54/35/518625435.db2.gz SXSANFKJSOITHA-UHFFFAOYSA-N 0 0 442.610 4.470 50 30 IIEARN C=CCC(O)(CC=C)c1ccc(CN(CCN2CCOCC2)Cc2ccc(F)cc2)o1 ZINC000036167724 518688606 /nfs/dbraw/zinc/68/86/06/518688606.db2.gz FGTWVNNCCXBLNQ-UHFFFAOYSA-N 0 0 428.548 4.093 50 30 IIEARN C=CCN(C(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1nc(-c2ccccc2)cs1 ZINC000013075970 518732276 /nfs/dbraw/zinc/73/22/76/518732276.db2.gz KUFGJCUSXFLFGB-DFNIBXOVSA-N 0 0 438.549 4.268 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)C(C)C ZINC000036121791 518753585 /nfs/dbraw/zinc/75/35/85/518753585.db2.gz MZQRDECVYQDLFL-HXUWFJFHSA-N 0 0 430.545 4.063 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccccn2)c1 ZINC000009670866 518817821 /nfs/dbraw/zinc/81/78/21/518817821.db2.gz ZOIPHFBDYNDQHN-UHFFFAOYSA-N 0 0 442.924 4.473 50 30 IIEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2 ZINC000037606206 518926772 /nfs/dbraw/zinc/92/67/72/518926772.db2.gz ZBLKLPJBSFKHME-LOSJGSFVSA-N 0 0 432.564 4.339 50 30 IIEARN C=CCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 ZINC000046073629 518932663 /nfs/dbraw/zinc/93/26/63/518932663.db2.gz MEONJWZKHMQIKB-UHFFFAOYSA-N 0 0 430.551 4.041 50 30 IIEARN C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000065063604 518943604 /nfs/dbraw/zinc/94/36/04/518943604.db2.gz DNLZYWXRXYYGSF-UHFFFAOYSA-N 0 0 443.912 4.244 50 30 IIEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4cccs4)n3)sc2C1 ZINC000012364965 518944950 /nfs/dbraw/zinc/94/49/50/518944950.db2.gz MGLDKFHRYYYXOI-GFCCVEGCSA-N 0 0 426.571 4.124 50 30 IIEARN C=CCOC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1ccc(N(C)C)cc1)CC2 ZINC000064754492 518977965 /nfs/dbraw/zinc/97/79/65/518977965.db2.gz DEXJDAUWQTUAGN-UHFFFAOYSA-N 0 0 429.520 4.151 50 30 IIEARN C=CCSc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C ZINC000029785351 519078129 /nfs/dbraw/zinc/07/81/29/519078129.db2.gz BKDGSGFWKPFZCO-DEOSSOPVSA-N 0 0 435.549 4.292 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000046017750 519079384 /nfs/dbraw/zinc/07/93/84/519079384.db2.gz MLKYWQWRNRIVRI-IBGZPJMESA-N 0 0 433.533 4.112 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCc1ccccc1 ZINC000035170907 519079611 /nfs/dbraw/zinc/07/96/11/519079611.db2.gz NKZWMQSZBJAZOQ-GOSISDBHSA-N 0 0 433.533 4.112 50 30 IIEARN C=CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1-c1ccccc1 ZINC000009224220 519083015 /nfs/dbraw/zinc/08/30/15/519083015.db2.gz KAUQUZNIGPLKSH-UHFFFAOYSA-N 0 0 428.583 4.243 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccs1 ZINC000013687693 519167516 /nfs/dbraw/zinc/16/75/16/519167516.db2.gz YFMNEBQLCDEVNL-UHFFFAOYSA-N 0 0 430.551 4.446 50 30 IIEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc(C)c(C)c2c1=O ZINC000002627023 519229094 /nfs/dbraw/zinc/22/90/94/519229094.db2.gz KHNNRWOUZCLOLE-UHFFFAOYSA-N 0 0 429.567 4.383 50 30 IIEARN C=CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000025207591 519245092 /nfs/dbraw/zinc/24/50/92/519245092.db2.gz VGXCHVYKRGPMMU-INIZCTEOSA-N 0 0 446.623 4.090 50 30 IIEARN CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000015838483 519749901 /nfs/dbraw/zinc/74/99/01/519749901.db2.gz WOCXGTGLAXPNJL-UHFFFAOYSA-N 0 0 436.537 4.028 50 30 IIEARN CCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000101285006 520060358 /nfs/dbraw/zinc/06/03/58/520060358.db2.gz MJFQYDXAZBYEKD-LJQANCHMSA-N 0 0 444.532 4.106 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccncc1 ZINC000020595367 520209209 /nfs/dbraw/zinc/20/92/09/520209209.db2.gz DBNJYQVHSZBJRV-DVECYGJZSA-N 0 0 432.520 4.405 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1 ZINC000000847601 520498776 /nfs/dbraw/zinc/49/87/76/520498776.db2.gz JMPZAHWPFZRPSH-KOSHJBKYSA-N 0 0 433.504 4.326 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036301370 520535886 /nfs/dbraw/zinc/53/58/86/520535886.db2.gz PQDQTPMBZCFHHE-LDADJPATSA-N 0 0 427.478 4.040 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036258341 520537489 /nfs/dbraw/zinc/53/74/89/520537489.db2.gz UGVDMPYMTGXEMR-YBFXNURJSA-N 0 0 441.505 4.256 50 30 IIEARN CCOc1cc(C=NNC2=NC(=O)[C@@H](C(C)C)S2)ccc1OC(=O)c1ccc(C)cc1 ZINC000009846599 520639196 /nfs/dbraw/zinc/63/91/96/520639196.db2.gz XDHLJVGCNBCFAR-FINLKQIMSA-N 0 0 439.537 4.190 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000002739164 520821332 /nfs/dbraw/zinc/82/13/32/520821332.db2.gz PONAQKGWSRFFED-QHCPKHFHSA-N 0 0 448.475 4.185 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 ZINC000002082471 520824060 /nfs/dbraw/zinc/82/40/60/520824060.db2.gz MWKFNXKWFLEGFV-QHCPKHFHSA-N 0 0 448.475 4.185 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 ZINC000012418716 520848062 /nfs/dbraw/zinc/84/80/62/520848062.db2.gz LMFBEWKPSXTIQU-JLHYYAGUSA-N 0 0 428.492 4.078 50 30 IIEARN CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000012196599 521177309 /nfs/dbraw/zinc/17/73/09/521177309.db2.gz QOCGFCGRLNKGBX-IOSOZGCBSA-N 0 0 449.547 4.291 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000016677242 521264752 /nfs/dbraw/zinc/26/47/52/521264752.db2.gz UBECLZNRVVYWIX-QFIPXVFZSA-N 0 0 445.581 4.358 50 30 IIEARN CCC(CC)C(=O)N=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1 ZINC000009134173 521480467 /nfs/dbraw/zinc/48/04/67/521480467.db2.gz ZFZLVRCGTNNQHF-UHFFFAOYSA-N 0 0 436.560 4.146 50 30 IIEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000013423937 521523137 /nfs/dbraw/zinc/52/31/37/521523137.db2.gz RNRJOGDYIUDPEA-QNBCRBJRSA-N 0 0 439.537 4.070 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1OC ZINC000009977375 521533580 /nfs/dbraw/zinc/53/35/80/521533580.db2.gz GJHBAODNNSIXFB-YQMDHOPXSA-N 0 0 447.944 4.337 50 30 IIEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 ZINC000078549871 521705455 /nfs/dbraw/zinc/70/54/55/521705455.db2.gz NEQZWUFQBIEFCX-HXUWFJFHSA-N 0 0 429.900 4.354 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000020624315 521969236 /nfs/dbraw/zinc/96/92/36/521969236.db2.gz UAOOACARZZJCKB-UWOKGBPVSA-N 0 0 439.508 4.409 50 30 biogenic IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+]2CCC[C@@H](C)C2)C1=O ZINC000020611173 522818046 /nfs/dbraw/zinc/81/80/46/522818046.db2.gz LDAULIJEXPLQTR-FCBDRWCKSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN COc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3c(C)nn(CCC#N)c3n2)c(F)c1 ZINC000002659703 523088490 /nfs/dbraw/zinc/08/84/90/523088490.db2.gz XINUBGRCPWBXOE-UHFFFAOYSA-N 0 0 445.502 4.453 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009357201 523277266 /nfs/dbraw/zinc/27/72/66/523277266.db2.gz VCCJMTPYRURVLM-NRFANRHFSA-N 0 0 427.472 4.228 50 30 IIEARN CN(Cc1ccccc1Br)C(=O)CSc1nc2ccccc2n1CCC#N ZINC000012602653 523357781 /nfs/dbraw/zinc/35/77/81/523357781.db2.gz AULNTEZCZPGPNH-UHFFFAOYSA-N 0 0 443.370 4.463 50 30 IIEARN COc1ccc(/C(C)=N\N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000012342844 523363588 /nfs/dbraw/zinc/36/35/88/523363588.db2.gz VZKPCRZFHFKWIM-MTEVNVADSA-N 0 0 432.343 4.012 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccc(F)cc2)c1C ZINC000032973420 523634645 /nfs/dbraw/zinc/63/46/45/523634645.db2.gz UKCXRENTERUMIE-UHFFFAOYSA-N 0 0 425.483 4.239 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C)cc2)c1C ZINC000032971941 523639059 /nfs/dbraw/zinc/63/90/59/523639059.db2.gz FQALJJPVUNLJDB-UHFFFAOYSA-N 0 0 446.555 4.185 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccccc1 ZINC000012417124 523707749 /nfs/dbraw/zinc/70/77/49/523707749.db2.gz DVXLMZBLBCHPBJ-LIDWSNAKSA-N 0 0 439.871 4.445 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(F)c1)NCc1c(C)nn(C)c1C ZINC000032972662 523818017 /nfs/dbraw/zinc/81/80/17/523818017.db2.gz VLTAQEJJTUGESY-UHFFFAOYSA-N 0 0 437.519 4.200 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000002057137 523968902 /nfs/dbraw/zinc/96/89/02/523968902.db2.gz CGRVOJXJPKMGSW-RUZDIDTESA-N 0 0 447.531 4.423 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019770437 523969743 /nfs/dbraw/zinc/96/97/43/523969743.db2.gz UFWZNGZHLGPJHI-NLFFAJNJSA-N 0 0 447.531 4.246 50 30 IIEARN COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N\OCc3ccc(F)cc3)C2=O)cc1 ZINC000008672037 524021867 /nfs/dbraw/zinc/02/18/67/524021867.db2.gz LSRGFHKCOSGKKJ-NIHGUFKWSA-N 0 0 432.451 4.303 50 30 IIEARN CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000021356259 524056333 /nfs/dbraw/zinc/05/63/33/524056333.db2.gz GZCDUNOVOLZQHI-RUZDIDTESA-N 0 0 431.536 4.356 50 30 IIEARN Cc1ccc(C)c(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000022699845 524199935 /nfs/dbraw/zinc/19/99/35/524199935.db2.gz VZDRZPJKXXQPEU-UHFFFAOYSA-N 0 0 445.610 4.285 50 30 IIEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)c2cccs2)n1 ZINC000018063822 524576911 /nfs/dbraw/zinc/57/69/11/524576911.db2.gz KACCGGHJDGVLKT-UHFFFAOYSA-N 0 0 436.516 4.216 50 30 IIEARN COc1ccc(NS(=O)(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)cc1 ZINC000012525914 524695557 /nfs/dbraw/zinc/69/55/57/524695557.db2.gz CROFBICEDBLWEW-UHFFFAOYSA-N 0 0 425.422 4.068 50 30 IIEARN Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccncc1 ZINC000022116492 525027570 /nfs/dbraw/zinc/02/75/70/525027570.db2.gz DDSUOCSNHSNWEI-GAJHUEQPSA-N 0 0 434.569 4.173 50 30 IIEARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2ccccc2C#N)cc1OC ZINC000012549468 525241631 /nfs/dbraw/zinc/24/16/31/525241631.db2.gz FRTHZVNVUKDBKW-IBGZPJMESA-N 0 0 447.516 4.394 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000013573083 525280413 /nfs/dbraw/zinc/28/04/13/525280413.db2.gz YNWKQTCSFLSTON-QFIPXVFZSA-N 0 0 426.476 4.111 50 30 IIEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)C1 ZINC000017244494 525387714 /nfs/dbraw/zinc/38/77/14/525387714.db2.gz SCQPIHUOOMHNIW-GASCZTMLSA-N 0 0 443.594 4.027 50 30 IIEARN Cc1ccc(-c2cc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)c3ccccc3n2)c(C)c1 ZINC000012978581 525729224 /nfs/dbraw/zinc/72/92/24/525729224.db2.gz LLAVTHMNFYVSIW-AREMUKBSSA-N 0 0 427.504 4.484 50 30 IIEARN Cc1c(Cl)cccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1 ZINC000012919035 525750889 /nfs/dbraw/zinc/75/08/89/525750889.db2.gz CRQFIOGUIPMELO-LBPRGKRZSA-N 0 0 449.001 4.087 50 30 IIEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH]cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000012429089 526268848 /nfs/dbraw/zinc/26/88/48/526268848.db2.gz DVWNIDAWYLVGOB-LJQANCHMSA-N 0 0 425.847 4.023 50 30 IIEARN N#CC1(CCc2ccc(Br)cc2)CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000034936183 526434498 /nfs/dbraw/zinc/43/44/98/526434498.db2.gz RNZQODDNYUJCNW-UHFFFAOYSA-N 0 0 433.371 4.376 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)Cc3csc(-c4ccccc4Cl)n3)CC2)cc1 ZINC000021905755 526613091 /nfs/dbraw/zinc/61/30/91/526613091.db2.gz ZTAYPTRWHCXMDN-UHFFFAOYSA-N 0 0 436.968 4.222 50 30 IIEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1NCCCN1CCOCC1 ZINC000021523618 526784243 /nfs/dbraw/zinc/78/42/43/526784243.db2.gz ALKYUAPRLAHBPZ-UHFFFAOYSA-N 0 0 442.903 4.173 50 30 IIEARN O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000009434799 526796256 /nfs/dbraw/zinc/79/62/56/526796256.db2.gz YYQSHSSUDISLCK-INIZCTEOSA-N 0 0 434.311 4.458 50 30 IIEARN Cc1nc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000012324519 527008058 /nfs/dbraw/zinc/00/80/58/527008058.db2.gz BQODSLUBMCXVSX-UHFFFAOYSA-N 0 0 441.531 4.398 50 30 IIEARN O=C1CS/C(=N/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)nc2-c2ccccc2)N1 ZINC000022079046 527015132 /nfs/dbraw/zinc/01/51/32/527015132.db2.gz NDZKXXDABGIVBD-NUGSKGIGSA-N 0 0 444.347 4.458 50 30 IIEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNc1cccnc1 ZINC000020575756 527137883 /nfs/dbraw/zinc/13/78/83/527137883.db2.gz NXMQARNCJOFZLJ-BOPFTXTBSA-N 0 0 431.926 4.283 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1cccc(Cl)c1 ZINC000032972289 527629137 /nfs/dbraw/zinc/62/91/37/527629137.db2.gz RIVVCPSTZUNMJL-UHFFFAOYSA-N 0 0 438.963 4.154 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1Br)Nc1ccccc1 ZINC000032972599 527629671 /nfs/dbraw/zinc/62/96/71/527629671.db2.gz BYPFUYYEVFPBHF-UHFFFAOYSA-N 0 0 440.345 4.198 50 30 IIEARN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccc(OC)cc2)C1=O ZINC000000631831 555515185 /nfs/dbraw/zinc/51/51/85/555515185.db2.gz ACRQDCBHJAOLFC-PDGQHHTCSA-N 0 0 428.282 4.335 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc(C(F)(F)F)c2)C2=C(CCCC2=O)N1 ZINC000000675148 555534099 /nfs/dbraw/zinc/53/40/99/555534099.db2.gz YZBNWSFABFKJIG-JXFKEZNVSA-N 0 0 435.442 4.396 50 30 biogenic IIEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000702484 555543328 /nfs/dbraw/zinc/54/33/28/555543328.db2.gz KZSOLYLEDFKZJD-QGZVFWFLSA-N 0 0 441.553 4.100 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(=O)c1ccccc1Cl)CCC2 ZINC000000855389 555571043 /nfs/dbraw/zinc/57/10/43/555571043.db2.gz JWRXGEXKEIYQIQ-HZHRSRAPSA-N 0 0 434.901 4.434 50 30 IIEARN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OCc1ccccc1 ZINC000000959048 555590972 /nfs/dbraw/zinc/59/09/72/555590972.db2.gz KOWNVXHQOFMTIS-HXUWFJFHSA-N 0 0 439.313 4.498 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)N2C)cc1 ZINC000001012430 555601913 /nfs/dbraw/zinc/60/19/13/555601913.db2.gz GPETYRPKMNMIMC-QIHNDPBESA-N 0 0 446.912 4.465 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1C[C@@H]1CCCO1 ZINC000001011569 555601989 /nfs/dbraw/zinc/60/19/89/555601989.db2.gz WLPQUXWWPXYFKN-NALBXIKRSA-N 0 0 449.576 4.306 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccncc2)cc1 ZINC000001082023 555626226 /nfs/dbraw/zinc/62/62/26/555626226.db2.gz OMWPVKOYPSYAFK-CYFREDJKSA-N 0 0 432.520 4.403 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1 ZINC000001177271 555670308 /nfs/dbraw/zinc/67/03/08/555670308.db2.gz YOBIFPZHGDSXOE-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001203994 555679670 /nfs/dbraw/zinc/67/96/70/555679670.db2.gz WHNOTLGSIJOLOU-QHCPKHFHSA-N 0 0 448.475 4.315 50 30 IIEARN O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 ZINC000001211135 555682252 /nfs/dbraw/zinc/68/22/52/555682252.db2.gz UTQFAEKVMZYTPF-RELWKKBWSA-N 0 0 426.226 4.362 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1OC ZINC000001473657 555701603 /nfs/dbraw/zinc/70/16/03/555701603.db2.gz ZMGAKDNEULERDJ-ZVBGSRNCSA-N 0 0 439.324 4.449 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000002739163 555807168 /nfs/dbraw/zinc/80/71/68/555807168.db2.gz PONAQKGWSRFFED-HSZRJFAPSA-N 0 0 448.475 4.185 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(C)cc2)c1=O ZINC000034694764 555809836 /nfs/dbraw/zinc/80/98/36/555809836.db2.gz YVFNUBJHJLFCEY-UHFFFAOYSA-N 0 0 441.318 4.198 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 ZINC000002772048 555816077 /nfs/dbraw/zinc/81/60/77/555816077.db2.gz PPXPOVZWPJSIMQ-KSFYIVLOSA-N 0 0 441.524 4.438 50 30 IIEARN C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)c(F)c3)c2C1 ZINC000034757159 555901983 /nfs/dbraw/zinc/90/19/83/555901983.db2.gz PYTRJKCGNLIWLU-UHFFFAOYSA-N 0 0 443.498 4.037 50 30 IIEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CCC2 ZINC000004066240 555957766 /nfs/dbraw/zinc/95/77/66/555957766.db2.gz GUZIIJSIPWNWEN-HSZRJFAPSA-N 0 0 427.541 4.413 50 30 IIEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)n1 ZINC000004075305 555958395 /nfs/dbraw/zinc/95/83/95/555958395.db2.gz ZIXLCROFGGIYDT-QHCPKHFHSA-N 0 0 445.519 4.361 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008413110 556167414 /nfs/dbraw/zinc/16/74/14/556167414.db2.gz NZLXBLFGIGUASL-QHCPKHFHSA-N 0 0 447.535 4.342 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccs1)c1ccc(Br)cc1 ZINC000008715457 556201826 /nfs/dbraw/zinc/20/18/26/556201826.db2.gz WNTLJTXVPRYBGN-YOEHRIQHSA-N 0 0 448.338 4.268 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008969879 556237549 /nfs/dbraw/zinc/23/75/49/556237549.db2.gz CBUOARVLIZHVBP-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009009008 556240594 /nfs/dbraw/zinc/24/05/94/556240594.db2.gz AQVMWKKGZRDMBD-OAQYLSRUSA-N 0 0 429.432 4.077 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000009044453 556242349 /nfs/dbraw/zinc/24/23/49/556242349.db2.gz UOYIHTXVTOSCIE-QHCPKHFHSA-N 0 0 444.487 4.186 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009123732 556248302 /nfs/dbraw/zinc/24/83/02/556248302.db2.gz ZJKLLHBMJQXJIW-HSZRJFAPSA-N 0 0 445.519 4.341 50 30 IIEARN COc1cc(OC)c(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(OC)c1 ZINC000009319588 556280631 /nfs/dbraw/zinc/28/06/31/556280631.db2.gz GYGATHZNYBYRHT-ZVBGSRNCSA-N 0 0 439.324 4.449 50 30 IIEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000009374261 556286764 /nfs/dbraw/zinc/28/67/64/556286764.db2.gz IDAVOGDCWGCYDW-OAQYLSRUSA-N 0 0 425.481 4.091 50 30 IIEARN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000013810482 556311828 /nfs/dbraw/zinc/31/18/28/556311828.db2.gz QUYTVBSVFLQOHU-SVFBPWRDSA-N 0 0 427.552 4.078 50 30 IIEARN O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N=NCc2cccc([N+](=O)[O-])c2)s1 ZINC000013894874 556328616 /nfs/dbraw/zinc/32/86/16/556328616.db2.gz AXHVUWATMCGUDK-ZVBGSRNCSA-N 0 0 437.393 4.179 50 30 IIEARN CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1OC ZINC000012042399 556391530 /nfs/dbraw/zinc/39/15/30/556391530.db2.gz JSCDEWFZHQKLJX-MNQDVBFDSA-N 0 0 441.553 4.047 50 30 IIEARN N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000032815221 556407523 /nfs/dbraw/zinc/40/75/23/556407523.db2.gz HNWQWOSUCOBDMP-SFHVURJKSA-N 0 0 438.336 4.047 50 30 IIEARN CCN(CC)c1ccc(C=Nn2cnnc2[N-][NH+]=Cc2ccc(N(CC)CC)cc2)cc1 ZINC000028615452 556457057 /nfs/dbraw/zinc/45/70/57/556457057.db2.gz WNCMZPLXHXUCTR-IBTAJCQPSA-N 0 0 432.576 4.299 50 30 IIEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000032638431 556543832 /nfs/dbraw/zinc/54/38/32/556543832.db2.gz QFZMTDWXBNOYTL-ODLFYWEKSA-N 0 0 426.538 4.361 50 30 IIEARN Cc1ccc(S(=O)(=O)NC[C@@H](NC(=O)Nc2cccc(C#N)c2)c2ccccc2)c(C)c1 ZINC000072306114 556556735 /nfs/dbraw/zinc/55/67/35/556556735.db2.gz PRNAQMMKVIWGAZ-JOCHJYFZSA-N 0 0 448.548 4.016 50 30 IIEARN COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 ZINC000016033623 556577032 /nfs/dbraw/zinc/57/70/32/556577032.db2.gz LSGZBRFLYHCHTI-UBFVSLLYSA-N 0 0 447.498 4.224 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2cccc(Cl)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972337 556590734 /nfs/dbraw/zinc/59/07/34/556590734.db2.gz SHYFHSOVNVBKIF-UHFFFAOYSA-N 0 0 439.947 4.487 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1Cl ZINC000016805654 556643661 /nfs/dbraw/zinc/64/36/61/556643661.db2.gz BILDBOVVIPSSAQ-IBGZPJMESA-N 0 0 433.863 4.103 50 30 IIEARN COc1cc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc(OC)c1OC ZINC000016901437 556648508 /nfs/dbraw/zinc/64/85/08/556648508.db2.gz AHAPLXMMRMQVEQ-YBEGLDIGSA-N 0 0 449.326 4.367 50 30 IIEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000011859793 556664118 /nfs/dbraw/zinc/66/41/18/556664118.db2.gz YFCYIDJHWWAPCW-WJCPARMISA-N 0 0 436.942 4.030 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1C ZINC000017145500 556669957 /nfs/dbraw/zinc/66/99/57/556669957.db2.gz LPHNHNIFBSAWJV-JOCHJYFZSA-N 0 0 438.524 4.184 50 30 biogenic IIEARN O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2ccc(Cl)cc2)NC1=O ZINC000017196183 556672577 /nfs/dbraw/zinc/67/25/77/556672577.db2.gz TXRISJCITSZVBK-YPKPFQOOSA-N 0 0 434.702 4.316 50 30 IIEARN C=CCOc1ccc(/C=C2\SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000033871337 556686713 /nfs/dbraw/zinc/68/67/13/556686713.db2.gz BWLGKFWLDXQCBY-XLNRJJMWSA-N 0 0 435.549 4.067 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3Cl)C2)cc1OC ZINC000018219438 556687445 /nfs/dbraw/zinc/68/74/45/556687445.db2.gz UDLRUZBCUFEJFG-JLCFBVMHSA-N 0 0 436.899 4.364 50 30 IIEARN Cc1nc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)c(C#N)c(C)c1C ZINC000009783245 556697074 /nfs/dbraw/zinc/69/70/74/556697074.db2.gz LOVNDAPDWGHAES-MRXNPFEDSA-N 0 0 430.327 4.065 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c(OC)c1 ZINC000013722986 556717427 /nfs/dbraw/zinc/71/74/27/556717427.db2.gz QSAGYMYQSZDDMU-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)ccc1OCC#N ZINC000003284348 556808652 /nfs/dbraw/zinc/80/86/52/556808652.db2.gz HJKRQRNXPJPNEO-XVNBXDOJSA-N 0 0 435.263 4.099 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cccnc2)cc1 ZINC000019770384 556912767 /nfs/dbraw/zinc/91/27/67/556912767.db2.gz DNGHPWDDLCINAY-YADARESESA-N 0 0 432.520 4.403 50 30 IIEARN Cn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(-c3ccccc3)sc2c1=O ZINC000023127041 557011587 /nfs/dbraw/zinc/01/15/87/557011587.db2.gz LHWHGOJHYJAAEP-UHFFFAOYSA-N 0 0 432.530 4.264 50 30 IIEARN Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)csc2c1=O ZINC000023126905 557011590 /nfs/dbraw/zinc/01/15/90/557011590.db2.gz UBURHPLWJMIAMQ-UHFFFAOYSA-N 0 0 432.530 4.264 50 30 IIEARN Cc1sc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C ZINC000010813657 557029860 /nfs/dbraw/zinc/02/98/60/557029860.db2.gz XTVOCDSDOSLPDS-ZDUSSCGKSA-N 0 0 444.003 4.133 50 30 IIEARN COc1ccc(C(=O)N=C(Nc2ccccc2OC)N2CCN(c3ccccc3)CC2)cc1 ZINC000032946216 557030848 /nfs/dbraw/zinc/03/08/48/557030848.db2.gz PTKVQHMXHSVZAY-UHFFFAOYSA-N 0 0 444.535 4.134 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046126333 557038085 /nfs/dbraw/zinc/03/80/85/557038085.db2.gz DIRKPMWTVSQWAG-UHFFFAOYSA-N 0 0 439.878 4.231 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2C)c1 ZINC000046127182 557038736 /nfs/dbraw/zinc/03/87/36/557038736.db2.gz WDROLEVUGPAPAL-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Br)c2)c1 ZINC000046128525 557039357 /nfs/dbraw/zinc/03/93/57/557039357.db2.gz RTQMOTSLFSMNLZ-UHFFFAOYSA-N 0 0 439.313 4.251 50 30 IIEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Cl)c2C)cc1OC ZINC000046129902 557039640 /nfs/dbraw/zinc/03/96/40/557039640.db2.gz LDFLKEUOHKAYCE-MRXNPFEDSA-N 0 0 431.920 4.043 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)ccc1C ZINC000046131804 557040099 /nfs/dbraw/zinc/04/00/99/557040099.db2.gz HVCQGOBHLQABNV-QGZVFWFLSA-N 0 0 446.910 4.123 50 30 IIEARN CCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)Nc2cccc(C#N)c2)cc1 ZINC000033297933 557073796 /nfs/dbraw/zinc/07/37/96/557073796.db2.gz MDBSVZXYXBBXDB-XFXZXTDPSA-N 0 0 436.493 4.174 50 30 IIEARN COc1cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000033333137 557117855 /nfs/dbraw/zinc/11/78/55/557117855.db2.gz MRICFIFVSDQYGK-BKUYFWCQSA-N 0 0 425.444 4.243 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000008837838 557124123 /nfs/dbraw/zinc/12/41/23/557124123.db2.gz WSCRJBWIGYJKLQ-HKUYNNGSSA-N 0 0 442.855 4.006 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000008905026 557126450 /nfs/dbraw/zinc/12/64/50/557126450.db2.gz BRPRMOSTARAHRK-ICSRJNTNSA-N 0 0 427.884 4.106 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000096325045 557199522 /nfs/dbraw/zinc/19/95/22/557199522.db2.gz DFUPORPLPKZFNU-QHCPKHFHSA-N 0 0 429.520 4.477 50 30 IIEARN CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000000801594 557220028 /nfs/dbraw/zinc/22/00/28/557220028.db2.gz IAISXFABHKZQQC-HXUWFJFHSA-N 0 0 437.521 4.012 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000101069972 557223681 /nfs/dbraw/zinc/22/36/81/557223681.db2.gz FHEKPGDURRNAAJ-SELCWUDQSA-N 0 0 439.265 4.059 50 30 IIEARN COc1ccc(/C=C2\CN(C(C)C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1 ZINC000025762282 557224802 /nfs/dbraw/zinc/22/48/02/557224802.db2.gz WVWMHWCGNMEMCK-HGEIODPWSA-N 0 0 437.536 4.481 50 30 IIEARN COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000018197103 557248722 /nfs/dbraw/zinc/24/87/22/557248722.db2.gz GIVWWENJDNVJDX-BTYIYWSLSA-N 0 0 447.491 4.099 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000018196982 557248800 /nfs/dbraw/zinc/24/88/00/557248800.db2.gz ALVPKSOFHAUAEJ-OYHNWAKOSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C)cc2)cc1OC ZINC000018197488 557249083 /nfs/dbraw/zinc/24/90/83/557249083.db2.gz SFRORAWLWULKBN-KKSFZXQISA-N 0 0 431.492 4.399 50 30 IIEARN N#CC(C#N)[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000018198326 557250048 /nfs/dbraw/zinc/25/00/48/557250048.db2.gz VUQJHJWVTPGUFS-PKTZIBPZSA-N 0 0 438.443 4.023 50 30 IIEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(C)cc2Br)C1=O ZINC000101662570 557293515 /nfs/dbraw/zinc/29/35/15/557293515.db2.gz JXJRGRNVZGSDMG-FQEVSTJZSA-N 0 0 438.366 4.367 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000101728108 557296268 /nfs/dbraw/zinc/29/62/68/557296268.db2.gz MCLUKXYJBBTIFH-GZTJUZNOSA-N 0 0 426.450 4.152 50 30 IIEARN O=C(Nc1ccc(NC(=O)[C@](F)(Cl)C(F)(F)F)cc1)[C@@](F)(Cl)C(F)(F)F ZINC000102061821 557312656 /nfs/dbraw/zinc/31/26/56/557312656.db2.gz WZVREIUIWNWSLU-AOOOYVTPSA-N 0 0 433.082 4.497 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1C[C@H]1CCCO1 ZINC000103886697 557318894 /nfs/dbraw/zinc/31/88/94/557318894.db2.gz WLPQUXWWPXYFKN-ZKHUUICLSA-N 0 0 449.576 4.306 50 30 IIEARN CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F ZINC000102377931 557321337 /nfs/dbraw/zinc/32/13/37/557321337.db2.gz TWGSKHGXFWUFJK-GHNGSUTGSA-N 0 0 439.468 4.091 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 ZINC000102433496 557322584 /nfs/dbraw/zinc/32/25/84/557322584.db2.gz NPFCRNGDBAHRFA-ZHHPLPSFSA-N 0 0 437.536 4.488 50 30 IIEARN C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(OCCCCC)cc4)c(=O)n3n2)cc1 ZINC000033168215 557326084 /nfs/dbraw/zinc/32/60/84/557326084.db2.gz OQBAPJBOEAINTF-OQKWZONESA-N 0 0 447.560 4.500 50 30 IIEARN CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)s1)C1CC1 ZINC000014244229 557328502 /nfs/dbraw/zinc/32/85/02/557328502.db2.gz UFNQTLAQJJOAHH-SNVBAGLBSA-N 0 0 435.962 4.088 50 30 IIEARN CCCCCCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1 ZINC000100156967 557337584 /nfs/dbraw/zinc/33/75/84/557337584.db2.gz JZQCFLSACZXGHW-UHFFFAOYSA-N 0 0 438.568 4.445 50 30 IIEARN CCOC(=O)c1sc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014596669 557343928 /nfs/dbraw/zinc/34/39/28/557343928.db2.gz YRARJESVNUZOKE-UHFFFAOYSA-N 0 0 442.497 4.256 50 30 IIEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000033619591 557344140 /nfs/dbraw/zinc/34/41/40/557344140.db2.gz OUSRUVHNFBYOMD-UQTBGETHSA-N 0 0 441.553 4.347 50 30 IIEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(N(C)C)cc2)no1 ZINC000102549574 557348971 /nfs/dbraw/zinc/34/89/71/557348971.db2.gz NQPQATLPXKTVBT-NHFXJNLRSA-N 0 0 437.883 4.329 50 30 IIEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000102577341 557355096 /nfs/dbraw/zinc/35/50/96/557355096.db2.gz LDAVBBQRAWYCGU-NRFANRHFSA-N 0 0 445.519 4.383 50 30 IIEARN CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)cc4)CC3)c2c1 ZINC000044167743 557365238 /nfs/dbraw/zinc/36/52/38/557365238.db2.gz IJDPAHNGJKEPBB-UHFFFAOYSA-N 0 0 428.536 4.210 50 30 IIEARN CCCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102699445 557365386 /nfs/dbraw/zinc/36/53/86/557365386.db2.gz BEMOZMDOLYENCA-MOBKVPTQSA-N 0 0 448.475 4.407 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102708104 557367512 /nfs/dbraw/zinc/36/75/12/557367512.db2.gz ASPMIFPNVORWIU-MOBKVPTQSA-N 0 0 430.460 4.115 50 30 IIEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102735111 557372436 /nfs/dbraw/zinc/37/24/36/557372436.db2.gz DQSWCOQEVIDKDJ-GOBYDPEUSA-N 0 0 448.563 4.117 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000102770758 557381601 /nfs/dbraw/zinc/38/16/01/557381601.db2.gz DXTHZNUCQLEOKV-WZLGSTDNSA-N 0 0 440.499 4.069 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000102770766 557381777 /nfs/dbraw/zinc/38/17/77/557381777.db2.gz DXTHZNUCQLEOKV-GOBYDPEUSA-N 0 0 440.499 4.069 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000102875138 557396773 /nfs/dbraw/zinc/39/67/73/557396773.db2.gz RSRUQVSEKUETJZ-YDJIHCHBSA-N 0 0 439.874 4.188 50 30 IIEARN COc1ccc(CCN2Cc3c(cccc3/N=C/c3ccc(O)cc3O)C2=O)cc1OC ZINC000100308721 557398963 /nfs/dbraw/zinc/39/89/63/557398963.db2.gz WJIBKMPFGBUXDG-VULFUBBASA-N 0 0 432.476 4.064 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000102887459 557405135 /nfs/dbraw/zinc/40/51/35/557405135.db2.gz WERSWSXYSIDSAT-AYWGPLOBSA-N 0 0 443.503 4.277 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000102882337 557408491 /nfs/dbraw/zinc/40/84/91/557408491.db2.gz DALHPEHIOQKNMU-HOGKFDNTSA-N 0 0 433.460 4.227 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102931187 557412631 /nfs/dbraw/zinc/41/26/31/557412631.db2.gz PQAPUMFFVVDGFF-WOOAAIBNSA-N 0 0 436.489 4.100 50 30 IIEARN COc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccccc3C#N)NC2=S)cc1 ZINC000033603022 557419480 /nfs/dbraw/zinc/41/94/80/557419480.db2.gz KLVSNYNKFYTVFK-HYARGMPZSA-N 0 0 441.512 4.408 50 30 IIEARN O=C(NC1=CC(=C2Nc3ccccc3S2)C(=O)C=C1)c1cc([N+](=O)[O-])ccc1Cl ZINC000103438836 557437241 /nfs/dbraw/zinc/43/72/41/557437241.db2.gz AUTNSJOJWTYGPE-ZHZULCJRSA-N 0 0 425.853 4.430 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000104085276 557449831 /nfs/dbraw/zinc/44/98/31/557449831.db2.gz ILNSFCNKSNXQKB-JBCNATCCSA-N 0 0 432.407 4.356 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000104197887 557453060 /nfs/dbraw/zinc/45/30/60/557453060.db2.gz HVCYDIBZADLBHJ-NHFXJNLRSA-N 0 0 449.850 4.265 50 30 IIEARN COc1ccc(CCN2C(N)=C(C#N)[C@]3(c4ccccc4NC3=O)C3=C2CCCC3)cc1 ZINC000104494694 557456491 /nfs/dbraw/zinc/45/64/91/557456491.db2.gz ZLGBBTWJNVRPHZ-RLWLMLJZSA-N 0 0 426.520 4.389 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccs1 ZINC000239159609 557842916 /nfs/dbraw/zinc/84/29/16/557842916.db2.gz MLNCGZXBMOIYRV-LTBCBRHQSA-N 0 0 443.565 4.237 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CNc2ccc(Br)cc2)c1C#N ZINC000018708548 557855116 /nfs/dbraw/zinc/85/51/16/557855116.db2.gz SPIITSMAVXMNPF-UHFFFAOYSA-N 0 0 427.302 4.431 50 30 IIEARN COC(=O)[C@H](C)Sc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O ZINC000000688122 562919027 /nfs/dbraw/zinc/91/90/27/562919027.db2.gz SUDNUVGPYUUPLH-ZDUSSCGKSA-N 0 0 430.485 4.494 50 30 IIEARN Cc1ccc2[nH]c3nc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1 ZINC000002074124 562925671 /nfs/dbraw/zinc/92/56/71/562925671.db2.gz PXMDYPHZYTYISY-UHFFFAOYSA-N 0 0 434.550 4.357 50 30 IIEARN N#Cc1nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000002429060 562927598 /nfs/dbraw/zinc/92/75/98/562927598.db2.gz FWNRLNIZKQWZFW-UHFFFAOYSA-N 0 0 436.899 4.147 50 30 IIEARN CC1(C)SC(=S)N(/N=C/c2ccccc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000008618427 562959745 /nfs/dbraw/zinc/95/97/45/562959745.db2.gz SGDBRDHHOBNKQF-DORSJAEJSA-N 0 0 445.526 4.290 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009124707 562967455 /nfs/dbraw/zinc/96/74/55/562967455.db2.gz LWSSPIADDXKRPP-NPMXOYFQSA-N 0 0 444.462 4.323 50 30 IIEARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2cccc(C#N)c2)cc1OC ZINC000010037820 562978297 /nfs/dbraw/zinc/97/82/97/562978297.db2.gz RQLFVHLXZVORGV-FQEVSTJZSA-N 0 0 446.532 4.427 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000020357485 563024589 /nfs/dbraw/zinc/02/45/89/563024589.db2.gz NLIIOQVXQNLTNA-UHFFFAOYSA-N 0 0 425.945 4.269 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3ccc(F)cc3)[nH]c(=O)c21 ZINC000086057764 568642529 /nfs/dbraw/zinc/64/25/29/568642529.db2.gz NEEFBGPYWSPZJK-KRWDZBQOSA-N 0 0 437.496 4.240 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000001026761 568653524 /nfs/dbraw/zinc/65/35/24/568653524.db2.gz YJRVYTFYWPFVFT-VXNXHJTFSA-N 0 0 438.480 4.002 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C3CC3)s2)c1 ZINC000003550927 568750687 /nfs/dbraw/zinc/75/06/87/568750687.db2.gz WDEYSNCBVGXOOD-UHFFFAOYSA-N 0 0 440.550 4.049 50 30 IIEARN Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)c1 ZINC000001274001 568775798 /nfs/dbraw/zinc/77/57/98/568775798.db2.gz WUBUOZGZAZTVTB-MZJWZYIUSA-N 0 0 436.475 4.315 50 30 IIEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)C(=Nc3ccc(OC)cc3)S2)c1 ZINC000083306001 568779422 /nfs/dbraw/zinc/77/94/22/568779422.db2.gz CGFCSLZIAQNIDU-IBGZPJMESA-N 0 0 427.526 4.074 50 30 IIEARN N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000032100841 568780611 /nfs/dbraw/zinc/78/06/11/568780611.db2.gz BLOQTFUAMDHCHN-XMMPIXPASA-N 0 0 437.503 4.049 50 30 IIEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1cccc(N(C)C)c1 ZINC000045939440 568783645 /nfs/dbraw/zinc/78/36/45/568783645.db2.gz SLPITJMWMPLELA-UHFFFAOYSA-N 0 0 437.931 4.017 50 30 IIEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2ccccc2)cc1 ZINC000025898414 568787741 /nfs/dbraw/zinc/78/77/41/568787741.db2.gz OJQLOMZTSHKKPB-JOCHJYFZSA-N 0 0 438.574 4.000 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000001421965 568793192 /nfs/dbraw/zinc/79/31/92/568793192.db2.gz DQFNPRSXDWXWKS-QHCPKHFHSA-N 0 0 427.456 4.236 50 30 IIEARN CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C#Cc2ccccc2)CC1 ZINC000011998562 568821034 /nfs/dbraw/zinc/82/10/34/568821034.db2.gz OTNKNGCLEWNTKJ-UHFFFAOYSA-N 0 0 443.465 4.472 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000006078087 568821410 /nfs/dbraw/zinc/82/14/10/568821410.db2.gz QWOGUGSKXWQHPI-HXUWFJFHSA-N 0 0 425.554 4.364 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000014095565 568824843 /nfs/dbraw/zinc/82/48/43/568824843.db2.gz FMYGMTYPGHIIBN-HNNXBMFYSA-N 0 0 426.314 4.474 50 30 IIEARN C=CCn1c(SCC(=O)N(CC)C2CCCCC2)nnc1[C@H]1COc2ccccc2O1 ZINC000014247857 568825589 /nfs/dbraw/zinc/82/55/89/568825589.db2.gz VBPMMJRPIWWNNP-HXUWFJFHSA-N 0 0 442.585 4.250 50 30 IIEARN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CN[C@@H](C)c2csc(C)n2)c1=O ZINC000015007178 568827834 /nfs/dbraw/zinc/82/78/34/568827834.db2.gz WIPLRZVXRHEXIO-ZDUSSCGKSA-N 0 0 433.961 4.387 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 ZINC000001004132 568832744 /nfs/dbraw/zinc/83/27/44/568832744.db2.gz IFSAJIUJYOSBTD-UHFFFAOYSA-N 0 0 428.554 4.190 50 30 IIEARN C#CCn1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001106138 568833341 /nfs/dbraw/zinc/83/33/41/568833341.db2.gz LXPXPTACPBNWTD-XDHOZWIPSA-N 0 0 434.293 4.130 50 30 IIEARN C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 ZINC000002172705 568834539 /nfs/dbraw/zinc/83/45/39/568834539.db2.gz YXMAEIYXVUEUOG-LJQANCHMSA-N 0 0 431.473 4.268 50 30 IIEARN C=C[C@@H](OCc1ccc(OC)cc1)[C@]1(/C=C\I)COC(C)(C)O1 ZINC000034518321 568842382 /nfs/dbraw/zinc/84/23/82/568842382.db2.gz QBTXQAPHNNGNGP-PJDFAFLYSA-N 0 0 430.282 4.237 50 30 IIEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)NCCc2ccc(F)cc2)cc1OC ZINC000024838103 568860968 /nfs/dbraw/zinc/86/09/68/568860968.db2.gz NBKBTPOQZTUVLN-JOCHJYFZSA-N 0 0 442.531 4.332 50 30 IIEARN C=CCn1c(COc2ccccc2F)nnc1SCc1cc(F)cc2c1OCOC2 ZINC000027425146 568863832 /nfs/dbraw/zinc/86/38/32/568863832.db2.gz WETZFCQACKXPML-UHFFFAOYSA-N 0 0 431.464 4.480 50 30 IIEARN Cc1nc2cc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)ccc2n1-c1ccccc1 ZINC000010992736 568884662 /nfs/dbraw/zinc/88/46/62/568884662.db2.gz BBLWVUKUFBAPHL-UHFFFAOYSA-N 0 0 430.508 4.176 50 30 IIEARN COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(C#N)cc1)c1ccccc1Cl ZINC000013013022 568901128 /nfs/dbraw/zinc/90/11/28/568901128.db2.gz RYBFBSLAXZXKFN-UHFFFAOYSA-N 0 0 440.908 4.394 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)ccc1OC(C)=O ZINC000239173772 568910616 /nfs/dbraw/zinc/91/06/16/568910616.db2.gz OQGIJTRPWWJJSD-UHFFFAOYSA-N 0 0 437.308 4.357 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000170615295 569146507 /nfs/dbraw/zinc/14/65/07/569146507.db2.gz BHCNDCBWZCMWCZ-HYBUGGRVSA-N 0 0 440.492 4.040 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cc(OC)ccc1OC ZINC000170619960 569147478 /nfs/dbraw/zinc/14/74/78/569147478.db2.gz OUOOMVUXUAAODH-HYBUGGRVSA-N 0 0 440.492 4.040 50 30 IIEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)N1CCCc2ccccc21 ZINC000016890298 569165371 /nfs/dbraw/zinc/16/53/71/569165371.db2.gz QWXKLKBEVYWZOQ-UHFFFAOYSA-N 0 0 430.533 4.135 50 30 IIEARN COc1ccc([C@@](C#N)(CCCN2CCN(C(=O)c3ccccc3)CC2)C(C)C)cc1OC ZINC000025761260 569181892 /nfs/dbraw/zinc/18/18/92/569181892.db2.gz JHTFVXYZUHSBMX-HHHXNRCGSA-N 0 0 449.595 4.359 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NC[C@H]1CCCO1 ZINC000252457104 569184431 /nfs/dbraw/zinc/18/44/31/569184431.db2.gz UVPSWKHCLJXDCS-GYCJOSAFSA-N 0 0 437.565 4.024 50 30 IIEARN CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F ZINC000002191726 569190681 /nfs/dbraw/zinc/19/06/81/569190681.db2.gz XZKIUYITRVHPBQ-NSPYISDASA-N 0 0 445.507 4.140 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2OC)SC1=Nc1ccccc1C ZINC000252590320 569191790 /nfs/dbraw/zinc/19/17/90/569191790.db2.gz ARKAISSJGLLGSH-FQEVSTJZSA-N 0 0 439.537 4.159 50 30 IIEARN COCCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=Nc1ccccc1 ZINC000252604603 569194411 /nfs/dbraw/zinc/19/44/11/569194411.db2.gz GAUYFYGCKDCHNO-SCWWSTLWSA-N 0 0 433.327 4.405 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)SC1=Nc1ccc(Br)cc1 ZINC000252610873 569197297 /nfs/dbraw/zinc/19/72/97/569197297.db2.gz IFFZGUMIJMPTOI-OAHLLOKOSA-N 0 0 436.306 4.178 50 30 IIEARN CCOc1ccc(N=C2c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000252624867 569202942 /nfs/dbraw/zinc/20/29/42/569202942.db2.gz PWURNSVQVZHEME-UHFFFAOYSA-N 0 0 440.547 4.332 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3OC)C(=O)N2C)cc1 ZINC000002226551 569205949 /nfs/dbraw/zinc/20/59/49/569205949.db2.gz LYBXCLNFPMWYCW-POJNRUHKSA-N 0 0 426.494 4.114 50 30 IIEARN COCCOC(=O)c1c(C)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccco1 ZINC000002226800 569205953 /nfs/dbraw/zinc/20/59/53/569205953.db2.gz WUZATPDUVYTRFH-UHFFFAOYSA-N 0 0 436.489 4.300 50 30 IIEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc(OC)c1O ZINC000253414702 569266113 /nfs/dbraw/zinc/26/61/13/569266113.db2.gz YHALNOBSVNJECD-SMLKNPDNSA-N 0 0 434.400 4.060 50 30 biogenic IIEARN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000002320175 569273550 /nfs/dbraw/zinc/27/35/50/569273550.db2.gz MMWWGWSMEWYIIP-GOTYSUTNSA-N 0 0 429.929 4.495 50 30 IIEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3CCOCC3)c2C#N)cc1 ZINC000000709589 569285074 /nfs/dbraw/zinc/28/50/74/569285074.db2.gz LWMZPVQVYHUQOI-UHFFFAOYSA-N 0 0 445.544 4.247 50 30 IIEARN C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000002353396 569285877 /nfs/dbraw/zinc/28/58/77/569285877.db2.gz UGJZNDZONZXOKK-NRFANRHFSA-N 0 0 426.520 4.425 50 30 IIEARN Cc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCCC2)c2nc3ccccc3nc21 ZINC000002394552 569298190 /nfs/dbraw/zinc/29/81/90/569298190.db2.gz LAWNEDWDLSBVAP-JFLMPSFJSA-N 0 0 426.524 4.420 50 30 IIEARN Cc1ccc(-n2cnc3c(c4nc5ccccc5nc4n3/N=C/c3ccccc3)c2=O)cc1 ZINC000002434984 569303716 /nfs/dbraw/zinc/30/37/16/569303716.db2.gz LSICHRVDGCUPTC-RWPZCVJISA-N 0 0 430.471 4.474 50 30 IIEARN CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(OC)cc3)c2C#N)cc1 ZINC000020025862 569332504 /nfs/dbraw/zinc/33/25/04/569332504.db2.gz LSUPCLZMEBAHME-UHFFFAOYSA-N 0 0 444.516 4.456 50 30 IIEARN CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)C2CC2)(C(F)(F)F)C(=O)N1Cc1ccccc1 ZINC000020069925 569333412 /nfs/dbraw/zinc/33/34/12/569333412.db2.gz VXKWSPILLCGOCM-QHCPKHFHSA-N 0 0 442.437 4.013 50 30 IIEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000020131993 569335443 /nfs/dbraw/zinc/33/54/43/569335443.db2.gz ZPZUOXUPKDCZLD-STZFKDTASA-N 0 0 435.461 4.081 50 30 IIEARN N#Cc1c2c(sc1N1C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c43)C1=O)CCCC2 ZINC000095470928 569371810 /nfs/dbraw/zinc/37/18/10/569371810.db2.gz FTGHLSVCTPELQP-UHFFFAOYSA-N 0 0 448.416 4.269 50 30 IIEARN N#Cc1ccccc1CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O ZINC000096097155 569381379 /nfs/dbraw/zinc/38/13/79/569381379.db2.gz HWWFWYNMSUZLNF-UHFFFAOYSA-N 0 0 425.872 4.308 50 30 IIEARN COc1ccc(OC)c(CN2CCN(c3nc(Cl)c(C#N)c(Cl)c3Cl)CC2)c1 ZINC000097029977 569403018 /nfs/dbraw/zinc/40/30/18/569403018.db2.gz SBXWUTTXCAPQPA-UHFFFAOYSA-N 0 0 441.746 4.253 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O ZINC000002618978 569410599 /nfs/dbraw/zinc/41/05/99/569410599.db2.gz UGGNDVSXEWTXCC-GFCCVEGCSA-N 0 0 444.900 4.263 50 30 IIEARN Cc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(-c3ccccc3)c(=O)c2c1C ZINC000002622465 569411228 /nfs/dbraw/zinc/41/12/28/569411228.db2.gz SBWTUDFFMYUIAT-JOCHJYFZSA-N 0 0 440.594 4.211 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccccc1F ZINC000002624034 569411416 /nfs/dbraw/zinc/41/14/16/569411416.db2.gz KHWIZPJJZWGOAS-UHFFFAOYSA-N 0 0 431.424 4.048 50 30 IIEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n[nH]1 ZINC000002625298 569411597 /nfs/dbraw/zinc/41/15/97/569411597.db2.gz MCFLXIKBGJKFOG-UHFFFAOYSA-N 0 0 445.907 4.312 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000002639941 569413510 /nfs/dbraw/zinc/41/35/10/569413510.db2.gz BORZSZFHXRCYLB-QFIPXVFZSA-N 0 0 441.507 4.359 50 30 IIEARN CCC(=O)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 ZINC000002656894 569415503 /nfs/dbraw/zinc/41/55/03/569415503.db2.gz ZANJJZCBJGKPRF-UHFFFAOYSA-N 0 0 438.534 4.312 50 30 IIEARN Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002794274 569421592 /nfs/dbraw/zinc/42/15/92/569421592.db2.gz LRNGHOJTGPTXSI-CYBMUJFWSA-N 0 0 435.509 4.458 50 30 IIEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000003042799 569438524 /nfs/dbraw/zinc/43/85/24/569438524.db2.gz AZUGRXDMHONWSG-QLYXXIJNSA-N 0 0 434.496 4.072 50 30 IIEARN CCOc1ccc(-n2c(S[C@@H](C)C#N)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000003441731 569451295 /nfs/dbraw/zinc/45/12/95/569451295.db2.gz APMBTAWICBJZSY-AWEZNQCLSA-N 0 0 440.525 4.363 50 30 IIEARN CCc1c(C#N)c(SCC(=O)c2ccc3c(c2)OCCO3)nc2c1C(=O)CC(C)(C)C2 ZINC000003646241 569455548 /nfs/dbraw/zinc/45/55/48/569455548.db2.gz GKNYSSDBXPACKI-UHFFFAOYSA-N 0 0 436.533 4.417 50 30 IIEARN COc1ccc(CN=Nc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)c(OC)c1 ZINC000004015885 569458190 /nfs/dbraw/zinc/45/81/90/569458190.db2.gz VCCNBPPGQXJMPH-MFKUBSTISA-N 0 0 428.496 4.409 50 30 IIEARN COc1cccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)c1 ZINC000032094888 569459809 /nfs/dbraw/zinc/45/98/09/569459809.db2.gz MYQXPHWNTWMFFC-UHFFFAOYSA-N 0 0 433.464 4.091 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000032195435 569460690 /nfs/dbraw/zinc/46/06/90/569460690.db2.gz HOZJBVRXYVDASR-UHFFFAOYSA-N 0 0 435.593 4.474 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(N)s1)C[C@H](c1ccccc1)CC2 ZINC000008416960 569464054 /nfs/dbraw/zinc/46/40/54/569464054.db2.gz AAOFUBRRROPPOD-GFCCVEGCSA-N 0 0 427.580 4.057 50 30 IIEARN CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C#N)c2)cc1 ZINC000067245083 569465825 /nfs/dbraw/zinc/46/58/25/569465825.db2.gz HQNCHPNQVGSDET-UHFFFAOYSA-N 0 0 425.535 4.260 50 30 IIEARN N#CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1SCc1cccc(C(F)(F)F)c1 ZINC000008762595 569474342 /nfs/dbraw/zinc/47/43/42/569474342.db2.gz WZJRGMXHRRNLJS-CXUHLZMHSA-N 0 0 445.422 4.430 50 30 IIEARN C=CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)c1 ZINC000008845144 569478702 /nfs/dbraw/zinc/47/87/02/569478702.db2.gz JSLLQTDLQPHBKL-VWLOTQADSA-N 0 0 438.487 4.488 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000008856316 569479802 /nfs/dbraw/zinc/47/98/02/569479802.db2.gz XTKNTEZVEVOHIF-NRFANRHFSA-N 0 0 434.448 4.173 50 30 IIEARN CCCCc1ccc(-n2nnnc2SCC(=O)Nc2c(C#N)oc3ccccc32)cc1 ZINC000008861801 569480053 /nfs/dbraw/zinc/48/00/53/569480053.db2.gz SMXSJYZYLIJFDM-UHFFFAOYSA-N 0 0 432.509 4.354 50 30 IIEARN CCc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 ZINC000008934612 569487987 /nfs/dbraw/zinc/48/79/87/569487987.db2.gz IUSHOGRHXFOBOS-UHFFFAOYSA-N 0 0 429.314 4.391 50 30 IIEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(SC)cc2)C(=S)SC1(C)C ZINC000008951454 569489855 /nfs/dbraw/zinc/48/98/55/569489855.db2.gz AHLIVNVCGZVVFA-SLDJAQPHSA-N 0 0 426.633 4.382 50 30 IIEARN COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)C[C@@H](C)CC5)cc1OC ZINC000009045308 569498104 /nfs/dbraw/zinc/49/81/04/569498104.db2.gz LKWGLMLFPGRHAR-VRVUXBDFSA-N 0 0 437.525 4.032 50 30 IIEARN Cc1oc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040286990 569498226 /nfs/dbraw/zinc/49/82/26/569498226.db2.gz ZVOIOGMUMDKMIY-CQSZACIVSA-N 0 0 426.498 4.072 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009065649 569499672 /nfs/dbraw/zinc/49/96/72/569499672.db2.gz CCXHPSMEPBJUKA-QFIPXVFZSA-N 0 0 432.476 4.133 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc2OCC(C)(C)C1=O ZINC000009171594 569509486 /nfs/dbraw/zinc/50/94/86/569509486.db2.gz YZBSVELDFMVBSE-UHFFFAOYSA-N 0 0 434.945 4.220 50 30 IIEARN C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1cccs1 ZINC000009216031 569512118 /nfs/dbraw/zinc/51/21/18/569512118.db2.gz RNUJKTAUFGGGHG-DKNGMTOASA-N 0 0 441.365 4.395 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1 ZINC000009272877 569518036 /nfs/dbraw/zinc/51/80/36/569518036.db2.gz ZHCRISHGDRFXRQ-OXQOHEQNSA-N 0 0 427.884 4.106 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009274452 569518214 /nfs/dbraw/zinc/51/82/14/569518214.db2.gz DUDXMDHGPHPPOS-IBGZPJMESA-N 0 0 436.489 4.257 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009293126 569520190 /nfs/dbraw/zinc/52/01/90/569520190.db2.gz HZOUEEKYRRUBBJ-IBGZPJMESA-N 0 0 434.473 4.006 50 30 IIEARN C#CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1Br ZINC000009296159 569520414 /nfs/dbraw/zinc/52/04/14/569520414.db2.gz KRZHNVVETJJHQY-LGMDPLHJSA-N 0 0 433.371 4.194 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 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CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C\c2cccc(C)c2)O3)CC1 ZINC000041586187 520576644 /nfs/dbraw/zinc/57/66/44/520576644.db2.gz AKRYQGOFZKYQQQ-HYARGMPZSA-N 0 0 435.520 4.400 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000085408593 520876311 /nfs/dbraw/zinc/87/63/11/520876311.db2.gz ZCYONLYGJGKDEO-JOCHJYFZSA-N 0 0 439.508 4.099 50 30 IIEARN CCOC(=O)N1CCN(CN2c3ccccc3/C(=N\c3ccc4ccccc4c3)C2=O)CC1 ZINC000012413558 520953174 /nfs/dbraw/zinc/95/31/74/520953174.db2.gz VBMVKIDHEPTOBS-SOYKGTTHSA-N 0 0 442.519 4.039 50 30 IIEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OCC)c1)C1=C(CCCC1=O)N2 ZINC000009494387 520976987 /nfs/dbraw/zinc/97/69/87/520976987.db2.gz GGRDVUNZAOPSMA-GOSISDBHSA-N 0 0 441.553 4.331 50 30 IIEARN CCOC(=O)[C@@](NC(=O)Nc1ccc(F)c(Cl)c1)(OCC(F)(F)F)C(F)(F)F ZINC000012412217 521174160 /nfs/dbraw/zinc/17/41/60/521174160.db2.gz LJRMJWVDSMUVRK-CYBMUJFWSA-N 0 0 440.699 4.001 50 30 IIEARN CCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366939 521254964 /nfs/dbraw/zinc/25/49/64/521254964.db2.gz WQJSKPSPXDJVHT-HTIXJGPSSA-N 0 0 426.498 4.238 50 30 IIEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1 ZINC000096324542 521316010 /nfs/dbraw/zinc/31/60/10/521316010.db2.gz GDWHLRABXMDTLD-FQEVSTJZSA-N 0 0 437.521 4.012 50 30 IIEARN CCN=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000095531862 521508612 /nfs/dbraw/zinc/50/86/12/521508612.db2.gz IFFQKEHJPJXTKF-FQEVSTJZSA-N 0 0 425.554 4.364 50 30 IIEARN CCOC(=O)c1cccc(N2COc3ccc4c(c3C2)O/C(=C\c2cccnc2)C4=O)c1 ZINC000013692220 521534349 /nfs/dbraw/zinc/53/43/49/521534349.db2.gz VPTYWUKDALGUCU-JJFYIABZSA-N 0 0 428.444 4.231 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(C)cc2C)c(C)n1 ZINC000032972857 521650848 /nfs/dbraw/zinc/65/08/48/521650848.db2.gz DGQLNWGKTLMOGU-UHFFFAOYSA-N 0 0 447.539 4.345 50 30 IIEARN COc1cc(/C=C2/Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@@H]3C)C2=O)cc(OC)c1OC ZINC000037857670 521951999 /nfs/dbraw/zinc/95/19/99/521951999.db2.gz UAOOACARZZJCKB-BBJIBYMTSA-N 0 0 439.508 4.409 50 30 IIEARN COc1cc(C=NNc2cccc(C(F)(F)F)c2)cc(I)c1O ZINC000036624096 522008553 /nfs/dbraw/zinc/00/85/53/522008553.db2.gz SWNZZSCNIXKQLI-ZBKNUEDVSA-N 0 0 436.171 4.470 50 30 IIEARN COc1cc(OC)c([C@H]2Nc3nonc3N=C3C[C@@H](c4ccccc4)CC(=O)C32)cc1OC ZINC000040267835 522835476 /nfs/dbraw/zinc/83/54/76/522835476.db2.gz PJSDZZONSVLHGW-JLCFBVMHSA-N 0 0 448.479 4.075 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000019629808 522882682 /nfs/dbraw/zinc/88/26/82/522882682.db2.gz XBEFAEHXEPAAHX-RCDICMHDSA-N 0 0 439.533 4.300 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C ZINC000013568616 522922445 /nfs/dbraw/zinc/92/24/45/522922445.db2.gz XIHFYSPSSKUOCR-ROUUACIJSA-N 0 0 449.503 4.215 50 30 IIEARN COCCC[NH+]=C(NCCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)[O-])cc1 ZINC000065302149 522994380 /nfs/dbraw/zinc/99/43/80/522994380.db2.gz RVRTVULAWBWGNV-UHFFFAOYSA-N 0 0 443.588 4.154 50 30 IIEARN COc1ccc(-c2n[nH]cc2[C@@H]2CC(=C3C(=O)C=C(C)OC3=O)Nc3ccccc3N2)cc1 ZINC000102444816 523186317 /nfs/dbraw/zinc/18/63/17/523186317.db2.gz NQRDOKUEFFCYFG-SSRRSSPNSA-N 0 0 442.475 4.338 50 30 IIEARN COc1ccc(/C=C2\Oc3c(c(C)cc4c3CN(Cc3cccnc3)CO4)C2=O)cc1OC ZINC000012442667 523419109 /nfs/dbraw/zinc/41/91/09/523419109.db2.gz OIIZIEJOYVOYRF-KSEXSDGBSA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2C)cc1OC ZINC000032972369 523547920 /nfs/dbraw/zinc/54/79/20/523547920.db2.gz QBENLLUQIHQCMI-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1C ZINC000006499087 523566921 /nfs/dbraw/zinc/56/69/21/523566921.db2.gz WDXNQYPNNSDNCA-NRFANRHFSA-N 0 0 434.448 4.092 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 ZINC000019638713 523662043 /nfs/dbraw/zinc/66/20/43/523662043.db2.gz MLNCGZXBMOIYRV-FPSMJMQUSA-N 0 0 443.565 4.237 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 ZINC000012385034 523669564 /nfs/dbraw/zinc/66/95/64/523669564.db2.gz UFPSIIOJOXIKRI-KQWDOYEDSA-N 0 0 440.883 4.300 50 30 IIEARN CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013687034 523706075 /nfs/dbraw/zinc/70/60/75/523706075.db2.gz VYXFOPUVZOZUMW-YIGGXCJMSA-N 0 0 435.471 4.016 50 30 IIEARN COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1OC ZINC000008789642 523774478 /nfs/dbraw/zinc/77/44/78/523774478.db2.gz DZWASVLQPHTUQG-RMORIDSASA-N 0 0 446.411 4.268 50 30 biogenic IIEARN COc1ccc(CN(Cc2nc3sc4c(c3c(=O)n2CC#N)CCCC4)C2CC2)cc1 ZINC000057296821 524015420 /nfs/dbraw/zinc/01/54/20/524015420.db2.gz NXPJENSWMZZLCS-UHFFFAOYSA-N 0 0 434.565 4.034 50 30 IIEARN COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2OCC#N)S1 ZINC000015931964 524328516 /nfs/dbraw/zinc/32/85/16/524328516.db2.gz HLCXAZPNNLZCCO-BOPFTXTBSA-N 0 0 444.310 4.252 50 30 IIEARN Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2ccccc2Cl)cc1 ZINC000020665236 524418207 /nfs/dbraw/zinc/41/82/07/524418207.db2.gz NRDHGXMCVJLTMA-UHFFFAOYSA-N 0 0 444.940 4.159 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409772 525233668 /nfs/dbraw/zinc/23/36/68/525233668.db2.gz FVCJBYZLNLYHJF-RCDICMHDSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409774 525234176 /nfs/dbraw/zinc/23/41/76/525234176.db2.gz FVCJBYZLNLYHJF-FPTDNZKUSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2C(=C(O)C(C)C)C(=O)C(=O)N2c2ccccc2OC)cc1OC(F)F ZINC000057878098 525382209 /nfs/dbraw/zinc/38/22/09/525382209.db2.gz OPLXJAOQYHCYIO-IBGZPJMESA-N 0 0 447.434 4.430 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(N(C)C)cc4)nn32)cc1OC ZINC000009602012 525393694 /nfs/dbraw/zinc/39/36/94/525393694.db2.gz ALUOWJMPLZKYDO-QHCPKHFHSA-N 0 0 445.523 4.050 50 30 IIEARN COc1ccc([C@H]2NC(=O)N(C)C=C2C(=O)C=Cc2ccc(Br)cc2)cc1 ZINC000012389053 525427875 /nfs/dbraw/zinc/42/78/75/525427875.db2.gz PNDAMHFUSGUAMI-PCANVONCSA-N 0 0 427.298 4.320 50 30 IIEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322465 525430927 /nfs/dbraw/zinc/43/09/27/525430927.db2.gz VPTUZPMVNOEBCF-LRTDBIEQSA-N 0 0 436.443 4.205 50 30 IIEARN Cc1ccc(S(=O)(=O)N=C(Nc2cccc(Cl)c2)Nc2nc(C)cc(C)n2)cc1 ZINC000012436609 525480332 /nfs/dbraw/zinc/48/03/32/525480332.db2.gz QYBCAHQJRZWKEU-UHFFFAOYSA-N 0 0 429.933 4.324 50 30 IIEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C1=O)cn2C ZINC000028182722 525600028 /nfs/dbraw/zinc/60/00/28/525600028.db2.gz WSVXGVBBSHQSRT-YVNNLAQVSA-N 0 0 435.476 4.442 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000009374830 525627828 /nfs/dbraw/zinc/62/78/28/525627828.db2.gz LVYPCTVLNOYBDH-NPPFBWRTSA-N 0 0 434.565 4.459 50 30 IIEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1C#N ZINC000009338563 525678895 /nfs/dbraw/zinc/67/88/95/525678895.db2.gz BRFSROSCGXTQGN-UHFFFAOYSA-N 0 0 437.456 4.479 50 30 IIEARN Cc1cc2oc(=O)c(NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2c(=O)o1 ZINC000012954215 525691124 /nfs/dbraw/zinc/69/11/24/525691124.db2.gz LQOOSHZQWKJHKM-UHFFFAOYSA-N 0 0 427.412 4.116 50 30 IIEARN C[C@@](C#N)(NC(=O)CN1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)c[nH]1)C1CC1 ZINC000252671694 525738540 /nfs/dbraw/zinc/73/85/40/525738540.db2.gz NZMYNCPRAHPWNQ-RXVVDRJESA-N 0 0 431.462 4.041 50 30 IIEARN Cc1c(Cl)cccc1/N=C1\NN=C(c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CS1 ZINC000012919030 525750217 /nfs/dbraw/zinc/75/02/17/525750217.db2.gz CRQFIOGUIPMELO-GFCCVEGCSA-N 0 0 449.001 4.087 50 30 IIEARN COc1cccc(C(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 ZINC000009253247 525782175 /nfs/dbraw/zinc/78/21/75/525782175.db2.gz UEQREGRHFKKHJS-UHFFFAOYSA-N 0 0 442.523 4.024 50 30 biogenic IIEARN Cc1c2c(c(C)n1-c1ccccc1)[P@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(CCC#N)N=C2 ZINC000009086785 525932671 /nfs/dbraw/zinc/93/26/71/525932671.db2.gz SPLKCYZPIJFMPV-YTTGMZPUSA-N 0 0 448.423 4.496 50 30 IIEARN Cc1ccc(/C=C\C(=O)c2cc(Br)ccc2OC(=O)N2CCOCC2)cc1 ZINC000033442077 525961122 /nfs/dbraw/zinc/96/11/22/525961122.db2.gz XEMDVPXOURIFNA-VURMDHGXSA-N 0 0 430.298 4.485 50 30 IIEARN COc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)c1 ZINC000020575601 526137960 /nfs/dbraw/zinc/13/79/60/526137960.db2.gz LLQLTCORROPRBB-UYRXBGFRSA-N 0 0 426.519 4.243 50 30 IIEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000016286411 526208579 /nfs/dbraw/zinc/20/85/79/526208579.db2.gz LVJZTGOUPVSNLF-CQSZACIVSA-N 0 0 446.370 4.455 50 30 IIEARN C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1 ZINC000082067839 526240374 /nfs/dbraw/zinc/24/03/74/526240374.db2.gz VKXJISJMEQXYTL-STQMWFEESA-N 0 0 439.400 4.415 50 30 IIEARN N#CCN(C(=O)CSc1nnc(-c2cccc(Br)c2)o1)c1ccccc1 ZINC000009126434 526469523 /nfs/dbraw/zinc/46/95/23/526469523.db2.gz VHUJUVYEJGGNIA-UHFFFAOYSA-N 0 0 429.299 4.148 50 30 IIEARN N#CCSc1nc2cc(C(=O)NC3CCCCC3)ccc2c(=O)n1CCc1ccccc1 ZINC000009775379 526479505 /nfs/dbraw/zinc/47/95/05/526479505.db2.gz CZLIEBHVZOQNLQ-UHFFFAOYSA-N 0 0 446.576 4.317 50 30 IIEARN N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCCc2ccccc2)sc2c1CCC2 ZINC000012556306 526529263 /nfs/dbraw/zinc/52/92/63/526529263.db2.gz CWUDYTCWFYPJGT-UHFFFAOYSA-N 0 0 444.560 4.132 50 30 IIEARN N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCCCC3)no2)cc1 ZINC000035460274 526583017 /nfs/dbraw/zinc/58/30/17/526583017.db2.gz PMRPLLPAZTXRSF-UHFFFAOYSA-N 0 0 426.480 4.028 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000012824637 526614104 /nfs/dbraw/zinc/61/41/04/526614104.db2.gz DGQPXXYDXNJDHN-UHFFFAOYSA-N 0 0 434.927 4.144 50 30 IIEARN N#Cc1ncc(C(F)(F)F)cc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000020389061 526788244 /nfs/dbraw/zinc/78/82/44/526788244.db2.gz UZXCOJFCJJSBDK-UHFFFAOYSA-N 0 0 435.759 4.366 50 30 IIEARN Clc1cccc(Cl)c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000015135048 526977715 /nfs/dbraw/zinc/97/77/15/526977715.db2.gz ZVGHVRWXKVLOGS-QRVIBDJDSA-N 0 0 444.326 4.205 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccc(Cl)c(Cl)c1 ZINC000012699383 527369357 /nfs/dbraw/zinc/36/93/57/527369357.db2.gz AEGUIXXHIBXOFS-UHFFFAOYSA-N 0 0 440.352 4.497 50 30 IIEARN O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccncc1 ZINC000019833060 527592567 /nfs/dbraw/zinc/59/25/67/527592567.db2.gz OXYQRZPVTFOGPB-LKUDQCMESA-N 0 0 446.448 4.440 50 30 IIEARN O=C(C=Cc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036372489 527607137 /nfs/dbraw/zinc/60/71/37/527607137.db2.gz DQOMOJMZKSYBJQ-VQHVLOKHSA-N 0 0 438.336 4.116 50 30 IIEARN O=C(N=C(NCc1ccncc1)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 ZINC000035481070 527660791 /nfs/dbraw/zinc/66/07/91/527660791.db2.gz SGFIGAPIGQULNL-UHFFFAOYSA-N 0 0 442.397 4.227 50 30 IIEARN O=C(C#Cc1ccccc1)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000011951132 527663277 /nfs/dbraw/zinc/66/32/77/527663277.db2.gz KYJOEIGYHBTQAD-UHFFFAOYSA-N 0 0 447.926 4.396 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccs3)ccc2O1 ZINC000000703158 555543588 /nfs/dbraw/zinc/54/35/88/555543588.db2.gz BCKMJNNFKZTVJX-QKKBWIMNSA-N 0 0 432.501 4.245 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000000847627 555569925 /nfs/dbraw/zinc/56/99/25/555569925.db2.gz MNAXFJBFQRHXEA-MHECFPHRSA-N 0 0 433.504 4.238 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000000847602 555569984 /nfs/dbraw/zinc/56/99/84/555569984.db2.gz JMPZAHWPFZRPSH-HOYKHHGWSA-N 0 0 433.504 4.326 50 30 IIEARN CCN(CC)c1ccc(/C=N/N=C2/NC(=O)CS2)c(OCc2ccc(Cl)cc2)c1 ZINC000001022974 555603998 /nfs/dbraw/zinc/60/39/98/555603998.db2.gz IELPPOTXZCHBEX-FSJBWODESA-N 0 0 430.961 4.318 50 30 IIEARN CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC ZINC000001167359 555664777 /nfs/dbraw/zinc/66/47/77/555664777.db2.gz JKGKUWHKYQSXPN-UHFFFAOYSA-N 0 0 434.229 4.161 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001438562 555697195 /nfs/dbraw/zinc/69/71/95/555697195.db2.gz WISJLPWXSFFVDK-WAIKUNEKSA-N 0 0 448.475 4.138 50 30 IIEARN O/N=C/c1cc(Br)cc(I)c1OCc1ccccc1 ZINC000002101100 555742358 /nfs/dbraw/zinc/74/23/58/555742358.db2.gz QYKYIFQOFCLDFB-CAOOACKPSA-N 0 0 432.055 4.441 50 30 IIEARN CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NC3CCCCC3)cc2)cc1 ZINC000002542720 555786773 /nfs/dbraw/zinc/78/67/73/555786773.db2.gz OMORPCIQUBCABU-LFVJCYFKSA-N 0 0 425.554 4.435 50 30 IIEARN O=C(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1F ZINC000003128778 555889982 /nfs/dbraw/zinc/88/99/82/555889982.db2.gz SENAYKQLIDCFDP-UHFFFAOYSA-N 0 0 429.313 4.276 50 30 IIEARN Cc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1 ZINC000003646475 555943642 /nfs/dbraw/zinc/94/36/42/555943642.db2.gz LDRJDSAOZLSKNI-NRFANRHFSA-N 0 0 447.494 4.058 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 ZINC000002658129 556118209 /nfs/dbraw/zinc/11/82/09/556118209.db2.gz RLZJXILQUNOSAJ-UHFFFAOYSA-N 0 0 428.901 4.244 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)cc1 ZINC000008440096 556176169 /nfs/dbraw/zinc/17/61/69/556176169.db2.gz DUBCDCZIAMDGSD-HSZRJFAPSA-N 0 0 428.488 4.301 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@H]2c2ccccc2)cc1 ZINC000008440465 556176502 /nfs/dbraw/zinc/17/65/02/556176502.db2.gz NCLSYGZFDKZOQY-IBGZPJMESA-N 0 0 448.500 4.446 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009232548 556261732 /nfs/dbraw/zinc/26/17/32/556261732.db2.gz LKWFQIUHLXRXHO-IVZQSRNASA-N 0 0 446.507 4.028 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009271135 556271098 /nfs/dbraw/zinc/27/10/98/556271098.db2.gz QBSQWIULMFXTEX-SFHVURJKSA-N 0 0 436.291 4.227 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000009272757 556271415 /nfs/dbraw/zinc/27/14/15/556271415.db2.gz RHVMTLXDXXUXSD-SFHVURJKSA-N 0 0 430.298 4.064 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009380544 556287238 /nfs/dbraw/zinc/28/72/38/556287238.db2.gz IMLOGXREFZNWHO-QFIPXVFZSA-N 0 0 428.444 4.416 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C)cc3)C2)cc(OC)c1OC ZINC000009446405 556292465 /nfs/dbraw/zinc/29/24/65/556292465.db2.gz UEIOCTLBSFTYFJ-QMHKHESXSA-N 0 0 446.507 4.028 50 30 IIEARN COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C)cc3)C2)cc(OC)c1OC ZINC000009446407 556292557 /nfs/dbraw/zinc/29/25/57/556292557.db2.gz UEIOCTLBSFTYFJ-WAIKUNEKSA-N 0 0 446.507 4.028 50 30 IIEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009472370 556293518 /nfs/dbraw/zinc/29/35/18/556293518.db2.gz QMRFHSDRIWBWCB-OAQYLSRUSA-N 0 0 449.434 4.292 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccccc1 ZINC000009504725 556295806 /nfs/dbraw/zinc/29/58/06/556295806.db2.gz VUPUAUXWNUPEOO-AREMUKBSSA-N 0 0 445.563 4.162 50 30 IIEARN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)nc1 ZINC000009861216 556314576 /nfs/dbraw/zinc/31/45/76/556314576.db2.gz IWYXTTONQQMKTI-HSZRJFAPSA-N 0 0 445.519 4.361 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1F ZINC000013880234 556325299 /nfs/dbraw/zinc/32/52/99/556325299.db2.gz OFHXOHLDFNFSAL-IPQBESIJSA-N 0 0 427.501 4.371 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000003073702 556336890 /nfs/dbraw/zinc/33/68/90/556336890.db2.gz JOVBLBVPFDTGNS-OAQYLSRUSA-N 0 0 441.524 4.046 50 30 IIEARN C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1CC=C ZINC000003052106 556411964 /nfs/dbraw/zinc/41/19/64/556411964.db2.gz STQSSSXXNSUDTI-UHFFFAOYSA-N 0 0 431.348 4.373 50 30 IIEARN N#C[C@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032828670 556412957 /nfs/dbraw/zinc/41/29/57/556412957.db2.gz NKHFIHDAQIRZTA-OAQYLSRUSA-N 0 0 432.480 4.420 50 30 IIEARN CCOc1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 ZINC000015684651 556543371 /nfs/dbraw/zinc/54/33/71/556543371.db2.gz OMAHNXSGEUKCMK-UHFFFAOYSA-N 0 0 439.541 4.069 50 30 IIEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Nc2ccccc2)n1 ZINC000015985330 556571169 /nfs/dbraw/zinc/57/11/69/556571169.db2.gz FCLJZVCJBRTCSG-UHFFFAOYSA-N 0 0 427.512 4.407 50 30 aggregator IIEARN C[C@@H](c1ccc([S@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311051 556577342 /nfs/dbraw/zinc/57/73/42/556577342.db2.gz LCAMPDVOAOYIBZ-PEGYKEAPSA-N 0 0 429.611 4.258 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)cc(C)c2)c1C ZINC000032971844 556590331 /nfs/dbraw/zinc/59/03/31/556590331.db2.gz GRORCEFLASRQTM-UHFFFAOYSA-N 0 0 447.539 4.263 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1cccc(Cl)c1)NCc1c(C)nn(C)c1C ZINC000032972351 556590742 /nfs/dbraw/zinc/59/07/42/556590742.db2.gz NFWDABMJFJEQPU-UHFFFAOYSA-N 0 0 425.920 4.097 50 30 IIEARN CCOc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2)cc1OCC ZINC000032972516 556590983 /nfs/dbraw/zinc/59/09/83/556590983.db2.gz MZTNAVCFLVDLKU-UHFFFAOYSA-N 0 0 449.555 4.232 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccccc2C)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973082 556592670 /nfs/dbraw/zinc/59/26/70/556592670.db2.gz URZHOKQBXVCHCW-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3cccc(OC)c3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984371 556604255 /nfs/dbraw/zinc/60/42/55/556604255.db2.gz NAKGXERCEJFOFD-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2)cc1 ZINC000016732242 556631691 /nfs/dbraw/zinc/63/16/91/556631691.db2.gz YFBMVJKYTPNDEX-HSZRJFAPSA-N 0 0 426.472 4.425 50 30 IIEARN O=S(=O)(c1ccc(-c2csc(N=NCc3ccccc3F)n2)cc1)N1CCCC1 ZINC000016732594 556631843 /nfs/dbraw/zinc/63/18/43/556631843.db2.gz RJYRBBSOQZLKBD-LPYMAVHISA-N 0 0 430.530 4.180 50 30 IIEARN COCCN1C(=O)CS/C1=N\c1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C ZINC000017095328 556658612 /nfs/dbraw/zinc/65/86/12/556658612.db2.gz JGVYHONOFJKDOY-UZYVYHOESA-N 0 0 427.357 4.064 50 30 IIEARN CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000004593500 556660542 /nfs/dbraw/zinc/66/05/42/556660542.db2.gz SYKZXBRQFVGIAO-NRFANRHFSA-N 0 0 428.495 4.412 50 30 IIEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2 ZINC000017113151 556668026 /nfs/dbraw/zinc/66/80/26/556668026.db2.gz NWYOBVWZICOSTE-GOSISDBHSA-N 0 0 439.537 4.201 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 ZINC000017520084 556677710 /nfs/dbraw/zinc/67/77/10/556677710.db2.gz YHVDRDASVCDIEZ-MGPUTAFESA-N 0 0 429.563 4.361 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019761143 556719584 /nfs/dbraw/zinc/71/95/84/556719584.db2.gz OFZGERXMSRETKW-XOBRGWDASA-N 0 0 446.341 4.139 50 30 biogenic IIEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1C#N ZINC000011147730 556730126 /nfs/dbraw/zinc/73/01/26/556730126.db2.gz CLIUHCWRYBEAFH-UHFFFAOYSA-N 0 0 443.290 4.463 50 30 IIEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000033040666 556731923 /nfs/dbraw/zinc/73/19/23/556731923.db2.gz WNJZRPHBJDHFJF-UHFFFAOYSA-N 0 0 435.531 4.285 50 30 IIEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002264844 556760327 /nfs/dbraw/zinc/76/03/27/556760327.db2.gz ORWFOFRTOVESBK-MUFRIFMGSA-N 0 0 439.523 4.064 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000019535571 556793930 /nfs/dbraw/zinc/79/39/30/556793930.db2.gz OPKJYNGHXAQGCC-XMMPIXPASA-N 0 0 433.504 4.415 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000019535727 556794100 /nfs/dbraw/zinc/79/41/00/556794100.db2.gz CWJNXRDGNUXNTM-IBGZPJMESA-N 0 0 434.330 4.377 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000019629949 556832067 /nfs/dbraw/zinc/83/20/67/556832067.db2.gz BIFSILTYBYLFQP-VBURHUQHSA-N 0 0 439.533 4.425 50 30 IIEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N\NS(=O)(=O)c3cc(Cl)ccc3Cl)o2)cc1 ZINC000019631089 556832556 /nfs/dbraw/zinc/83/25/56/556832556.db2.gz DTHNGGMIONZKBL-JMIUGGIZSA-N 0 0 440.264 4.474 50 30 IIEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(Cl)ccc2c1=O ZINC000008754031 556845690 /nfs/dbraw/zinc/84/56/90/556845690.db2.gz GWNXRKBAWRDUMB-UHFFFAOYSA-N 0 0 429.929 4.358 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008936149 556852665 /nfs/dbraw/zinc/85/26/65/556852665.db2.gz VMEHVKKOWZXUGR-AUUYWEPGSA-N 0 0 440.500 4.235 50 30 IIEARN Cc1noc(/C=C\c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)cc2)c1NC(=O)C1CC1 ZINC000033171126 556882090 /nfs/dbraw/zinc/88/20/90/556882090.db2.gz BDDORMUEGNRTGD-MLPAPPSSSA-N 0 0 448.504 4.174 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1 ZINC000019804985 556917938 /nfs/dbraw/zinc/91/79/38/556917938.db2.gz BHFFFWSOGMTTPM-KOSHJBKYSA-N 0 0 433.504 4.238 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019867336 556934708 /nfs/dbraw/zinc/93/47/08/556934708.db2.gz RPRZMNQTINWBRT-UUOWRZLLSA-N 0 0 433.504 4.238 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1C[C@@H]1CCCO1 ZINC000019890725 556939298 /nfs/dbraw/zinc/93/92/98/556939298.db2.gz WLPQUXWWPXYFKN-IOPNTBFTSA-N 0 0 449.576 4.306 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000019972782 556956506 /nfs/dbraw/zinc/95/65/06/556956506.db2.gz ZOQUBAXSSNEJLD-QFIPXVFZSA-N 0 0 425.525 4.491 50 30 IIEARN CCCCCCCC1CCC(C(=O)N[C@H](CCSC)C(=O)NCC(=O)OCC)CC1 ZINC000097995707 557003730 /nfs/dbraw/zinc/00/37/30/557003730.db2.gz FYVKNVSLTDCSSY-SOAGJPPSSA-N 0 0 442.666 4.071 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2C)cc1OC ZINC000046125267 557037782 /nfs/dbraw/zinc/03/77/82/557037782.db2.gz LDTGJNZRZHPIIG-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2ccccn2)cc1 ZINC000046125719 557037874 /nfs/dbraw/zinc/03/78/74/557037874.db2.gz YGYIFNDFMFTKFI-UHFFFAOYSA-N 0 0 436.899 4.310 50 30 IIEARN O=C(N=C(NCc1ccccn1)Nc1cccc(Br)c1)c1cccc(F)c1 ZINC000046126741 557038481 /nfs/dbraw/zinc/03/84/81/557038481.db2.gz ZWUVLUVQDFZATG-UHFFFAOYSA-N 0 0 427.277 4.381 50 30 IIEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCc2cccnc2)cc1 ZINC000046127565 557038790 /nfs/dbraw/zinc/03/87/90/557038790.db2.gz CCWGOOFUASBHIF-UHFFFAOYSA-N 0 0 436.899 4.310 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(Cl)ccc2C)ccc1C ZINC000046129210 557039287 /nfs/dbraw/zinc/03/92/87/557039287.db2.gz CPUIXSKMZZUCGL-IBGZPJMESA-N 0 0 442.947 4.292 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(C(F)(F)F)cc2)NC[C@H]2CCCO2)cc1 ZINC000046128989 557039330 /nfs/dbraw/zinc/03/93/30/557039330.db2.gz YYOJIUWXPYWDLY-LJQANCHMSA-N 0 0 435.446 4.481 50 30 IIEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Cl)c2C)cc1OC ZINC000046129898 557039624 /nfs/dbraw/zinc/03/96/24/557039624.db2.gz LDFLKEUOHKAYCE-INIZCTEOSA-N 0 0 431.920 4.043 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)cc1 ZINC000046132807 557042631 /nfs/dbraw/zinc/04/26/31/557042631.db2.gz RYXJDOMJCYMBMD-IBGZPJMESA-N 0 0 446.345 4.225 50 30 IIEARN COc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)cc1OC ZINC000046132828 557042639 /nfs/dbraw/zinc/04/26/39/557042639.db2.gz OCJOYOIMBBRLRO-KRWDZBQOSA-N 0 0 431.920 4.043 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000008837839 557124047 /nfs/dbraw/zinc/12/40/47/557124047.db2.gz WSCRJBWIGYJKLQ-IEBWSBKVSA-N 0 0 442.855 4.006 50 30 IIEARN C[C@@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000018464525 557124203 /nfs/dbraw/zinc/12/42/03/557124203.db2.gz ZGWJCENDAFNWLI-ROLFPQFPSA-N 0 0 447.274 4.220 50 30 IIEARN N#Cc1ccc(N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2)nc1 ZINC000024714568 557124876 /nfs/dbraw/zinc/12/48/76/557124876.db2.gz UAFPWIKDWBTALX-UHFFFAOYSA-N 0 0 443.473 4.427 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)cc2)cc1C ZINC000024116245 557137620 /nfs/dbraw/zinc/13/76/20/557137620.db2.gz QBYHSEIRQGQYSA-QHCPKHFHSA-N 0 0 434.536 4.008 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cccc(OC)c1 ZINC000009328564 557186971 /nfs/dbraw/zinc/18/69/71/557186971.db2.gz GQLIAQBWSKVPDE-UHFFFAOYSA-N 0 0 439.497 4.087 50 30 IIEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1cccc(Br)c1 ZINC000100874903 557197063 /nfs/dbraw/zinc/19/70/63/557197063.db2.gz GOUDUZLFCIHJJF-QOCHGBHMSA-N 0 0 430.327 4.351 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000796031 557204567 /nfs/dbraw/zinc/20/45/67/557204567.db2.gz MVWYCYVTBJBMGI-HSZRJFAPSA-N 0 0 447.487 4.426 50 30 IIEARN CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 ZINC000101042238 557215048 /nfs/dbraw/zinc/21/50/48/557215048.db2.gz KOOANGXEOVILJM-UHFFFAOYSA-N 0 0 449.492 4.182 50 30 IIEARN CCCCCCCCn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000097969441 557231026 /nfs/dbraw/zinc/23/10/26/557231026.db2.gz ZHNLIAIAPDJDNJ-ZMOGYAJESA-N 0 0 448.930 4.022 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1F ZINC000026458974 557241488 /nfs/dbraw/zinc/24/14/88/557241488.db2.gz OSLWNDRDCGNUIH-FQEVSTJZSA-N 0 0 425.387 4.345 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000018195217 557247581 /nfs/dbraw/zinc/24/75/81/557247581.db2.gz PBYDCXRRYRNRAN-HXUWFJFHSA-N 0 0 429.476 4.095 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1OC ZINC000604405835 557249233 /nfs/dbraw/zinc/24/92/33/557249233.db2.gz WHNYOFYDALXAKL-WQFTWXBESA-N 0 0 444.439 4.467 50 30 biogenic IIEARN CCN(CC)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccc(OC)cc3)n2)cc1 ZINC000027018291 557254484 /nfs/dbraw/zinc/25/44/84/557254484.db2.gz URPMIKSDZBNQNU-HYARGMPZSA-N 0 0 444.582 4.295 50 30 IIEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C/c2ccc(CC)s2)C1=O ZINC000101440336 557285371 /nfs/dbraw/zinc/28/53/71/557285371.db2.gz LCJQNXHCPKFVDE-SFQUDFHCSA-N 0 0 427.547 4.480 50 30 IIEARN C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002813885 557304354 /nfs/dbraw/zinc/30/43/54/557304354.db2.gz IGBRWLGHDYUMQL-UHFFFAOYSA-N 0 0 447.771 4.140 50 30 IIEARN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000102368266 557318081 /nfs/dbraw/zinc/31/80/81/557318081.db2.gz YJPYTHLOLBTEHK-AYWGPLOBSA-N 0 0 443.503 4.194 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374261 557321433 /nfs/dbraw/zinc/32/14/33/557321433.db2.gz QLSNXZHIULLATD-MOBKVPTQSA-N 0 0 449.507 4.084 50 30 IIEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102374302 557321446 /nfs/dbraw/zinc/32/14/46/557321446.db2.gz SXANMWUYHCPMFZ-AYWGPLOBSA-N 0 0 445.519 4.182 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102483242 557330708 /nfs/dbraw/zinc/33/07/08/557330708.db2.gz GJDDXZCCCHVVJH-CTVAMRBASA-N 0 0 433.435 4.364 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102536612 557345648 /nfs/dbraw/zinc/34/56/48/557345648.db2.gz GHDZJVNCYHKIMA-MOBKVPTQSA-N 0 0 447.922 4.423 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102510468 557349818 /nfs/dbraw/zinc/34/98/18/557349818.db2.gz LAEYHUIUVXGEIL-AYWGPLOBSA-N 0 0 444.487 4.111 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000102591502 557356948 /nfs/dbraw/zinc/35/69/48/557356948.db2.gz YZSXLTJZIWOPKW-ZHHPLPSFSA-N 0 0 442.471 4.280 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102804077 557386528 /nfs/dbraw/zinc/38/65/28/557386528.db2.gz WPPNJZNCSLPCHL-JBCNATCCSA-N 0 0 434.448 4.017 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102798625 557389469 /nfs/dbraw/zinc/38/94/69/557389469.db2.gz CMTBFLNHAJZCBG-HVESIFNPSA-N 0 0 442.518 4.162 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102858403 557399152 /nfs/dbraw/zinc/39/91/52/557399152.db2.gz MLZJENYJAAZNLR-AYWGPLOBSA-N 0 0 445.471 4.339 50 30 IIEARN COc1ccc(C[NH+]=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000103540262 557438743 /nfs/dbraw/zinc/43/87/43/557438743.db2.gz AJUKWGLDKAGJGJ-BHGWPJFGSA-N 0 0 432.427 4.422 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000104117344 557450586 /nfs/dbraw/zinc/45/05/86/557450586.db2.gz QDCYYZCLWQGUJX-HOGKFDNTSA-N 0 0 431.444 4.036 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000044974104 557542005 /nfs/dbraw/zinc/54/20/05/557542005.db2.gz QNGXDVYQAJTKHW-FQEVSTJZSA-N 0 0 441.487 4.366 50 30 IIEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccc(F)cc1 ZINC000012421071 557837725 /nfs/dbraw/zinc/83/77/25/557837725.db2.gz VVSIUIQLVOOLAL-UHFFFAOYSA-N 0 0 440.500 4.139 50 30 IIEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O ZINC000008612293 562959152 /nfs/dbraw/zinc/95/91/52/562959152.db2.gz SDKPZIIFBSOQNX-UHFFFAOYSA-N 0 0 427.522 4.242 50 30 IIEARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C#N)c2)[C@H]1c1cccs1 ZINC000009432715 562970757 /nfs/dbraw/zinc/97/07/57/562970757.db2.gz FCLNHYCSTYMTCP-FGZHOGPDSA-N 0 0 431.517 4.186 50 30 IIEARN COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C#N)c2)[C@@H]1c1cccs1 ZINC000009432716 562970767 /nfs/dbraw/zinc/97/07/67/562970767.db2.gz FCLNHYCSTYMTCP-YADHBBJMSA-N 0 0 431.517 4.186 50 30 IIEARN CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1 ZINC000020220103 563024153 /nfs/dbraw/zinc/02/41/53/563024153.db2.gz NYBACRNTHSWBBA-UHFFFAOYSA-N 0 0 440.619 4.276 50 30 IIEARN N#Cc1ccccc1COc1ccc(C=C2SC(=S)NC2=O)cc1Br ZINC000015019481 568628231 /nfs/dbraw/zinc/62/82/31/568628231.db2.gz CSEJUXAYIHUUCJ-LZYBPNLTSA-N 0 0 431.336 4.389 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3ccccc3C)[nH]c(=O)c21 ZINC000086057022 568642038 /nfs/dbraw/zinc/64/20/38/568642038.db2.gz XJVVQOYMDJHCRL-GOSISDBHSA-N 0 0 433.533 4.410 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3ccccc3F)[nH]c(=O)c21 ZINC000086057659 568642844 /nfs/dbraw/zinc/64/28/44/568642844.db2.gz MYAGDPIISSTYAO-MRXNPFEDSA-N 0 0 437.496 4.240 50 30 IIEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000001012315 568651887 /nfs/dbraw/zinc/65/18/87/568651887.db2.gz NMNPDQAGTUKZRB-XQGMVTDFSA-N 0 0 446.912 4.378 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000001026777 568653429 /nfs/dbraw/zinc/65/34/29/568653429.db2.gz XXMZHMRAXAIYGG-VXNXHJTFSA-N 0 0 438.480 4.002 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1Cl ZINC000001106934 568659324 /nfs/dbraw/zinc/65/93/24/568659324.db2.gz HGHIXVBMROFGIB-FQEVSTJZSA-N 0 0 439.895 4.383 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 ZINC000015218854 568732809 /nfs/dbraw/zinc/73/28/09/568732809.db2.gz XXMZHMRAXAIYGG-HJOGWXRNSA-N 0 0 438.480 4.002 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc1OC ZINC000001901153 568742178 /nfs/dbraw/zinc/74/21/78/568742178.db2.gz QQXQKRTWLOFPJZ-JJFYIABZSA-N 0 0 447.399 4.447 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 ZINC000263586129 568759272 /nfs/dbraw/zinc/75/92/72/568759272.db2.gz QMOJGOLHYGQLEH-GFIJVFARSA-N 0 0 442.423 4.236 50 30 biogenic IIEARN N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1C#N ZINC000001312542 568779464 /nfs/dbraw/zinc/77/94/64/568779464.db2.gz ZLQITTFMWJUVKT-UHFFFAOYSA-N 0 0 427.372 4.170 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 ZINC000001421966 568793175 /nfs/dbraw/zinc/79/31/75/568793175.db2.gz DQFNPRSXDWXWKS-HSZRJFAPSA-N 0 0 427.456 4.236 50 30 IIEARN Cc1nc(SCC(=O)Nc2ccccc2I)c(C#N)c(C)c1C ZINC000001428484 568794214 /nfs/dbraw/zinc/79/42/14/568794214.db2.gz CLLIJQGQUUPRJK-UHFFFAOYSA-N 0 0 437.306 4.214 50 30 IIEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008432204 568812925 /nfs/dbraw/zinc/81/29/25/568812925.db2.gz LBSXHCLCTHXYHU-DEOSSOPVSA-N 0 0 442.519 4.229 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000012062027 568821322 /nfs/dbraw/zinc/82/13/22/568821322.db2.gz UWKOHLTZEQDHFE-FQEVSTJZSA-N 0 0 428.536 4.066 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4c5c(cccc53)CC4)C2)o1 ZINC000012301281 568821771 /nfs/dbraw/zinc/82/17/71/568821771.db2.gz KZNCGBNMDWUFIQ-HXUWFJFHSA-N 0 0 441.527 4.389 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000001474220 568822706 /nfs/dbraw/zinc/82/27/06/568822706.db2.gz XAPRHNZRHZREGZ-HSZRJFAPSA-N 0 0 444.487 4.186 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Cl)cc1 ZINC000013805024 568824305 /nfs/dbraw/zinc/82/43/05/568824305.db2.gz MQVIZJSONMHNOI-UHFFFAOYSA-N 0 0 442.928 4.302 50 30 IIEARN C#CCOc1ccc(/C=C2/C(=O)N(c3nc(C)c(C(=O)OCC)s3)N=C2C)cc1Cl ZINC000016683055 568829993 /nfs/dbraw/zinc/82/99/93/568829993.db2.gz MQFHSBQXENQVSU-XNTDXEJSSA-N 0 0 443.912 4.100 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000001112958 568833348 /nfs/dbraw/zinc/83/33/48/568833348.db2.gz DHEIKKRHNFJOJO-UHFFFAOYSA-N 0 0 438.553 4.111 50 30 IIEARN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)SC1=S ZINC000002029863 568834443 /nfs/dbraw/zinc/83/44/43/568834443.db2.gz CWRHJQBPTAHYAE-LDADJPATSA-N 0 0 429.494 4.441 50 30 IIEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl ZINC000002233297 568834851 /nfs/dbraw/zinc/83/48/51/568834851.db2.gz YJOBIWARCRIUFV-UHFFFAOYSA-N 0 0 429.841 4.251 50 30 IIEARN C=CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1cccnc1Cl ZINC000019639560 568854954 /nfs/dbraw/zinc/85/49/54/568854954.db2.gz BXPCXWKQEKGBHI-UHFFFAOYSA-N 0 0 443.960 4.439 50 30 IIEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)Cc1ccccc1F ZINC000024982380 568861137 /nfs/dbraw/zinc/86/11/37/568861137.db2.gz PAPLREBTXJRSEJ-UHFFFAOYSA-N 0 0 440.544 4.241 50 30 IIEARN C=CCOc1ccc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1OC ZINC000025450667 568861873 /nfs/dbraw/zinc/86/18/73/568861873.db2.gz WSOIELWQIGBSCF-QGZVFWFLSA-N 0 0 437.565 4.389 50 30 IIEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ncccn3)n2)cc1 ZINC000006181827 568862896 /nfs/dbraw/zinc/86/28/96/568862896.db2.gz PQYJIHVDDJVEBL-UHFFFAOYSA-N 0 0 445.426 4.168 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000027019378 568862901 /nfs/dbraw/zinc/86/29/01/568862901.db2.gz CQSFFUFJTQPOSE-HAVVHWLPSA-N 0 0 449.576 4.048 50 30 IIEARN C=CCOc1cccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)c1 ZINC000027022680 568863018 /nfs/dbraw/zinc/86/30/18/568863018.db2.gz WFWDWGLSIRLRNM-PGMHBOJBSA-N 0 0 433.533 4.109 50 30 IIEARN C#CCNC(=O)[C@H](C)Sc1ncnc2cc(-c3ccc(Br)cc3)sc21 ZINC000027001857 568863031 /nfs/dbraw/zinc/86/30/31/568863031.db2.gz PYXNJBLNPJDGQH-NSHDSACASA-N 0 0 432.368 4.351 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000028418437 568864695 /nfs/dbraw/zinc/86/46/95/568864695.db2.gz YAAMPEUIHUOSNQ-LWSGHJBASA-N 0 0 436.596 4.417 50 30 IIEARN CC[C@H](C)[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724547 568908321 /nfs/dbraw/zinc/90/83/21/568908321.db2.gz QWOLBFRHKOLVRF-KBXCAEBGSA-N 0 0 434.525 4.252 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc4c(c3)nc3n(c4=O)CCCCC3)sc2C1 ZINC000036613812 569123937 /nfs/dbraw/zinc/12/39/37/569123937.db2.gz XDRLOHNDFVFTGL-CQSZACIVSA-N 0 0 432.549 4.433 50 30 IIEARN CCc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000009910757 569150546 /nfs/dbraw/zinc/15/05/46/569150546.db2.gz IELPWPHYKDRYLR-CYBMUJFWSA-N 0 0 438.582 4.156 50 30 IIEARN CC[C@H](C)c1ccc(OCCCOc2c(/C=N/NC(=S)NC)cccc2OC)cc1 ZINC000004590016 569155400 /nfs/dbraw/zinc/15/54/00/569155400.db2.gz LIDJSCRZFDSQTR-XUANBZSPSA-N 0 0 429.586 4.484 50 30 IIEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1COc1ccc(F)c(Cl)c1 ZINC000017136210 569174530 /nfs/dbraw/zinc/17/45/30/569174530.db2.gz LJNPSMAWAWWLTP-UHFFFAOYSA-N 0 0 448.903 4.379 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c1 ZINC000002103583 569179974 /nfs/dbraw/zinc/17/99/74/569179974.db2.gz ITZFIGZZVWZABY-CFRMEGHHSA-N 0 0 446.455 4.442 50 30 biogenic IIEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)SC1=Nc1ccc(Br)cc1 ZINC000252460567 569184426 /nfs/dbraw/zinc/18/44/26/569184426.db2.gz GIRPCKRVQFDFLG-OAHLLOKOSA-N 0 0 436.306 4.178 50 30 IIEARN CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252593846 569192801 /nfs/dbraw/zinc/19/28/01/569192801.db2.gz BNCGDPZMQJIRKA-LRSFCCPYSA-N 0 0 428.510 4.345 50 30 IIEARN Cc1ccc(S(=O)(=O)NN=Cc2ccc(COc3cccc(C(F)(F)F)c3)o2)cc1 ZINC000252603894 569194175 /nfs/dbraw/zinc/19/41/75/569194175.db2.gz FTXKJHZVBXMNGB-UHFFFAOYSA-N 0 0 438.427 4.498 50 30 IIEARN C=CCn1c(SCC(=O)N(CC)CC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 ZINC000002221006 569204482 /nfs/dbraw/zinc/20/44/82/569204482.db2.gz OYWKPURCDKSBOX-UHFFFAOYSA-N 0 0 437.609 4.425 50 30 IIEARN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000002227405 569207930 /nfs/dbraw/zinc/20/79/30/569207930.db2.gz OFXCHFLOFLNJMA-IBGZPJMESA-N 0 0 449.942 4.169 50 30 IIEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc21 ZINC000002247110 569214496 /nfs/dbraw/zinc/21/44/96/569214496.db2.gz LERJDCSUHAZEAK-RWPZCVJISA-N 0 0 432.503 4.498 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(OC)cccc1OC ZINC000253425856 569267092 /nfs/dbraw/zinc/26/70/92/569267092.db2.gz FFCNLIKDUFNZCB-GAJHUEQPSA-N 0 0 440.492 4.040 50 30 IIEARN Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1 ZINC000000643463 569284878 /nfs/dbraw/zinc/28/48/78/569284878.db2.gz FRGUEUUPSPZTPD-UHFFFAOYSA-N 0 0 427.533 4.463 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c(C)c1 ZINC000009222996 569294577 /nfs/dbraw/zinc/29/45/77/569294577.db2.gz VRRNQXLWZKHIJC-BYNJWEBRSA-N 0 0 439.519 4.069 50 30 IIEARN Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002397413 569298531 /nfs/dbraw/zinc/29/85/31/569298531.db2.gz MXGOQUXFXNNZRU-VULFUBBASA-N 0 0 445.479 4.021 50 30 IIEARN CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)c2c1C ZINC000013135285 569311373 /nfs/dbraw/zinc/31/13/73/569311373.db2.gz CBFKTAJOUJWSIJ-GFCCVEGCSA-N 0 0 440.550 4.476 50 30 IIEARN C[C@@H](Oc1ccc(F)c(F)c1)C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000328591456 569316921 /nfs/dbraw/zinc/31/69/21/569316921.db2.gz CCPGNIISTTVROA-CHWSQXEVSA-N 0 0 427.448 4.207 50 30 IIEARN CN1CCN(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)CC1 ZINC000019597338 569322210 /nfs/dbraw/zinc/32/22/10/569322210.db2.gz HYLYSSMJWANNKX-UHFFFAOYSA-N 0 0 446.551 4.292 50 30 IIEARN N#Cc1c(NC(=S)NC(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2 ZINC000020033446 569332433 /nfs/dbraw/zinc/33/24/33/569332433.db2.gz LPTBIQZEKKDTEQ-UHFFFAOYSA-N 0 0 432.574 4.305 50 30 IIEARN COc1ccc(NC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 ZINC000020132788 569335449 /nfs/dbraw/zinc/33/54/49/569335449.db2.gz RCQJCNATZKHMIW-HZHRSRAPSA-N 0 0 434.517 4.490 50 30 IIEARN C=CCSC1=N/C(=C\c2cc(OC)c(OC)cc2OC)C(=O)N1c1cccc(OC)c1 ZINC000020152031 569336542 /nfs/dbraw/zinc/33/65/42/569336542.db2.gz OGRFNBPMJVLXTH-WQRHYEAKSA-N 0 0 440.521 4.384 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@H]1c1cccc(Cl)c1 ZINC000020309230 569359556 /nfs/dbraw/zinc/35/95/56/569359556.db2.gz PLLNJFZHSTXOGM-LJQANCHMSA-N 0 0 449.334 4.229 50 30 IIEARN COc1cc(OC)c(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000096475971 569400859 /nfs/dbraw/zinc/40/08/59/569400859.db2.gz ZUNNELXBJPYKRP-PXNMLYILSA-N 0 0 437.290 4.497 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487275 569405188 /nfs/dbraw/zinc/40/51/88/569405188.db2.gz RUJVXYFCTVMUCM-UYAOXDASSA-N 0 0 444.553 4.252 50 30 IIEARN CCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Br)c2C)c1C#N ZINC000002498191 569405479 /nfs/dbraw/zinc/40/54/79/569405479.db2.gz CSZUEBOBPUBABY-UHFFFAOYSA-N 0 0 440.323 4.085 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O ZINC000002619517 569410678 /nfs/dbraw/zinc/41/06/78/569410678.db2.gz BPCUBYMQZZFFRO-HNNXBMFYSA-N 0 0 443.594 4.066 50 30 IIEARN COc1ccccc1NC(=O)C(=Cc1ccc(C#N)cc1)C(=O)Nc1ccccc1OC ZINC000002622364 569411208 /nfs/dbraw/zinc/41/12/08/569411208.db2.gz WXHOALHNTNVRJQ-UHFFFAOYSA-N 0 0 427.460 4.236 50 30 IIEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(Nc2ccccc2F)s1 ZINC000002640313 569413662 /nfs/dbraw/zinc/41/36/62/569413662.db2.gz SDZYRVHIQIXVGX-UHFFFAOYSA-N 0 0 443.529 4.468 50 30 IIEARN Cc1c(C#N)c(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Cl)c2C)sc1C(=O)N(C)C ZINC000002780880 569421088 /nfs/dbraw/zinc/42/10/88/569421088.db2.gz PJXACKNDTVZHLT-VIFPVBQESA-N 0 0 447.870 4.007 50 30 IIEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000226829183 569429589 /nfs/dbraw/zinc/42/95/89/569429589.db2.gz KYALBPLGYULVJR-BHDDXSALSA-N 0 0 429.863 4.263 50 30 IIEARN COc1ccccc1-n1c2nc(SCC#N)n(Cc3ccco3)c(=O)c2sc1=S ZINC000003018694 569435582 /nfs/dbraw/zinc/43/55/82/569435582.db2.gz ZJMQSRDUVDFWLD-UHFFFAOYSA-N 0 0 442.547 4.244 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2OC)c1 ZINC000003024618 569436214 /nfs/dbraw/zinc/43/62/14/569436214.db2.gz LYMUEDSVCXMEMZ-UHFFFAOYSA-N 0 0 440.496 4.468 50 30 IIEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C/c2cccc(OC)c2OC)C3=O)o1 ZINC000504174070 569443134 /nfs/dbraw/zinc/44/31/34/569443134.db2.gz RZYCASPKLSFYLJ-SRZZPIQSSA-N 0 0 436.416 4.279 50 30 IIEARN Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCC4)cc2)n1 ZINC000003300505 569445010 /nfs/dbraw/zinc/44/50/10/569445010.db2.gz UDZJBNLJRZTFEE-UHFFFAOYSA-N 0 0 434.521 4.097 50 30 IIEARN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@@H](C)C2 ZINC000003309378 569445368 /nfs/dbraw/zinc/44/53/68/569445368.db2.gz FCEBQXFTZDQRAQ-KGLIPLIRSA-N 0 0 440.521 4.105 50 30 IIEARN C=CCNC(=O)COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000003363376 569448022 /nfs/dbraw/zinc/44/80/22/569448022.db2.gz MHUIZUAJXCJVJU-UHFFFAOYSA-N 0 0 425.282 4.123 50 30 IIEARN Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccccc3C#N)cccc2c1=O ZINC000003382194 569448845 /nfs/dbraw/zinc/44/88/45/569448845.db2.gz KZRQEOWMVKWHPS-UHFFFAOYSA-N 0 0 438.439 4.436 50 30 IIEARN C=CCN(C(=O)c1sc2[nH]c(CSC)nc(=O)c2c1C)c1nc2c(s1)CCCC2 ZINC000003413794 569450164 /nfs/dbraw/zinc/45/01/64/569450164.db2.gz COPSOZRUBACDSA-UHFFFAOYSA-N 0 0 446.623 4.324 50 30 IIEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCCC3 ZINC000003421217 569450429 /nfs/dbraw/zinc/45/04/29/569450429.db2.gz MZQYOKMYKBUEHZ-UHFFFAOYSA-N 0 0 439.606 4.419 50 30 IIEARN CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)C[C@@H]1COc2ccccc2O1 ZINC000031174674 569454302 /nfs/dbraw/zinc/45/43/02/569454302.db2.gz QCHDDUVALLYINF-HXUWFJFHSA-N 0 0 436.556 4.192 50 30 IIEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1 ZINC000032519334 569461942 /nfs/dbraw/zinc/46/19/42/569461942.db2.gz FLGROLXOOFZWKK-UHFFFAOYSA-N 0 0 426.991 4.097 50 30 IIEARN COc1ccccc1-n1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O ZINC000067216359 569464878 /nfs/dbraw/zinc/46/48/78/569464878.db2.gz YPLMCNOVXKBLPN-UHFFFAOYSA-N 0 0 448.529 4.058 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008662345 569469897 /nfs/dbraw/zinc/46/98/97/569469897.db2.gz JZYDIGFMOMRZRH-VZDNWZCBSA-N 0 0 447.531 4.330 50 30 IIEARN C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000008683465 569470027 /nfs/dbraw/zinc/47/00/27/569470027.db2.gz KUJSFRNUQUXMGS-QSUUMFCUSA-N 0 0 444.940 4.325 50 30 IIEARN N#Cc1ccc(NC(=S)N2CCCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 ZINC000008781600 569475651 /nfs/dbraw/zinc/47/56/51/569475651.db2.gz SSTABQRIRURKDW-UHFFFAOYSA-N 0 0 449.458 4.394 50 30 IIEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)cc1 ZINC000008818479 569477042 /nfs/dbraw/zinc/47/70/42/569477042.db2.gz NNCUNISZKWEVBP-ZMOGYAJESA-N 0 0 447.545 4.252 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008827591 569477726 /nfs/dbraw/zinc/47/77/26/569477726.db2.gz BDWMXJADMNZCOG-QFIPXVFZSA-N 0 0 448.475 4.482 50 30 IIEARN CCCC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1 ZINC000008844560 569478574 /nfs/dbraw/zinc/47/85/74/569478574.db2.gz NXJGQYYWPRLANB-UHFFFAOYSA-N 0 0 434.496 4.142 50 30 IIEARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C1(C#N)CCCC1 ZINC000008879001 569481288 /nfs/dbraw/zinc/48/12/88/569481288.db2.gz SJADPTFLDKLCRE-UHFFFAOYSA-N 0 0 426.494 4.157 50 30 IIEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1 ZINC000008900735 569484162 /nfs/dbraw/zinc/48/41/62/569484162.db2.gz LRQZCLZXKKDOLO-UHFFFAOYSA-N 0 0 430.913 4.244 50 30 IIEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000008917907 569486150 /nfs/dbraw/zinc/48/61/50/569486150.db2.gz LBQNYKOIAPTLPZ-UNOMPAQXSA-N 0 0 427.453 4.169 50 30 biogenic IIEARN Cc1nnc(=O)[nH]c1NN=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1 ZINC000008927008 569487304 /nfs/dbraw/zinc/48/73/04/569487304.db2.gz LAWQXQCFQPXNQC-WPWMEQJKSA-N 0 0 447.502 4.439 50 30 IIEARN CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1cccc(Cl)c1 ZINC000008951448 569489899 /nfs/dbraw/zinc/48/98/99/569489899.db2.gz KAVPYHGVWJEDGG-UGVMZYNRSA-N 0 0 435.962 4.431 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000008996253 569495784 /nfs/dbraw/zinc/49/57/84/569495784.db2.gz IYTWQTGHQPSHJO-NRFANRHFSA-N 0 0 434.448 4.092 50 30 IIEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009020043 569496964 /nfs/dbraw/zinc/49/69/64/569496964.db2.gz MGPIVCMGXLJKJZ-NRFANRHFSA-N 0 0 431.444 4.153 50 30 IIEARN C/C(=N\OCc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl)c1ccccc1 ZINC000009046599 569498320 /nfs/dbraw/zinc/49/83/20/569498320.db2.gz XPVSBBQYNRHCCA-LQKURTRISA-N 0 0 446.894 4.375 50 30 IIEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)c2ccc(OC)cc2)CC1 ZINC000009076176 569500275 /nfs/dbraw/zinc/50/02/75/569500275.db2.gz YYWPRBDDQXMVCM-HXUWFJFHSA-N 0 0 430.508 4.073 50 30 IIEARN Cc1c2c(c(C)n1-c1ccccc1)[P@@](=O)(Nc1ccc([N+](=O)[O-])cc1)N(CCC#N)N=C2 ZINC000009086786 569500688 /nfs/dbraw/zinc/50/06/88/569500688.db2.gz SPLKCYZPIJFMPV-JGCGQSQUSA-N 0 0 448.423 4.496 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009122961 569504228 /nfs/dbraw/zinc/50/42/28/569504228.db2.gz SQYDMUYMADYMGX-FPOVZHCZSA-N 0 0 440.927 4.163 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2OCC(C)(C)C1=O ZINC000009166951 569508909 /nfs/dbraw/zinc/50/89/09/569508909.db2.gz UPOGUNFOOMUSIW-UHFFFAOYSA-N 0 0 428.554 4.350 50 30 IIEARN Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009186345 569510225 /nfs/dbraw/zinc/51/02/25/569510225.db2.gz FTSVNUNWBPMJOJ-NSKAYECMSA-N 0 0 431.887 4.284 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000009234894 569514018 /nfs/dbraw/zinc/51/40/18/569514018.db2.gz MFUVUOHVKIHNBY-GOSISDBHSA-N 0 0 435.461 4.451 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1nccs1 ZINC000009263177 569517122 /nfs/dbraw/zinc/51/71/22/569517122.db2.gz QUEDEFNAGZCLCO-HNNXBMFYSA-N 0 0 429.571 4.236 50 30 IIEARN CCCCc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000009293251 569520195 /nfs/dbraw/zinc/52/01/95/569520195.db2.gz MJCWNBDQYDMLSI-OAQYLSRUSA-N 0 0 428.536 4.250 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009312394 569521856 /nfs/dbraw/zinc/52/18/56/569521856.db2.gz SRCPAGJZQCPCSI-GYCJOSAFSA-N 0 0 441.483 4.494 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009374698 569527172 /nfs/dbraw/zinc/52/71/72/569527172.db2.gz PGSNFBLEMUBNHV-QHCPKHFHSA-N 0 0 442.471 4.131 50 30 IIEARN CCN(CC)C(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N ZINC000009420489 569532678 /nfs/dbraw/zinc/53/26/78/569532678.db2.gz HQWQBYUJQZGDGS-UHFFFAOYSA-N 0 0 427.473 4.225 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000009428729 569533622 /nfs/dbraw/zinc/53/36/22/569533622.db2.gz SJWLVFKJRBIXGM-FQEVSTJZSA-N 0 0 439.851 4.426 50 30 IIEARN CCOC(=O)c1sc(N=NC(C#N)c2nc3ccccc3s2)c(C(=O)OCC)c1C ZINC000009446146 569535810 /nfs/dbraw/zinc/53/58/10/569535810.db2.gz LTQBGTMMIRSFLK-YDZHTSKRSA-N 0 0 442.522 4.359 50 30 IIEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1C1CC1 ZINC000009460181 569536894 /nfs/dbraw/zinc/53/68/94/569536894.db2.gz ZHHSAQPULFYHJZ-UHFFFAOYSA-N 0 0 438.532 4.130 50 30 IIEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc(OC)c1O ZINC000009484541 569539511 /nfs/dbraw/zinc/53/95/11/569539511.db2.gz JQKUGSOIVAALDP-RCDICMHDSA-N 0 0 448.475 4.370 50 30 IIEARN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1sccc1C(N)=O ZINC000009492571 569540638 /nfs/dbraw/zinc/54/06/38/569540638.db2.gz LSOXYBSLCRAXBC-UHFFFAOYSA-N 0 0 432.958 4.281 50 30 IIEARN COc1ccc(-c2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cs2)cc1OC ZINC000009496649 569541236 /nfs/dbraw/zinc/54/12/36/569541236.db2.gz GBKCGEYQGPXOHO-UHFFFAOYSA-N 0 0 437.477 4.036 50 30 IIEARN COc1ccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc1OC ZINC000009703543 569561355 /nfs/dbraw/zinc/56/13/55/569561355.db2.gz MBVIOCMOVCSTOP-UHFFFAOYSA-N 0 0 432.505 4.416 50 30 IIEARN COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(Cl)cc2)=C(C(C)=O)S3)cc1 ZINC000009737592 569564806 /nfs/dbraw/zinc/56/48/06/569564806.db2.gz TTWLNPWOGBGVII-UHFFFAOYSA-N 0 0 440.912 4.155 50 30 IIEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1 ZINC000064798380 518327644 /nfs/dbraw/zinc/32/76/44/518327644.db2.gz LADJRHUFDJNQSS-IBGZPJMESA-N 0 0 437.542 4.375 50 30 IIEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(Cl)cc1 ZINC000013661196 518459157 /nfs/dbraw/zinc/45/91/57/518459157.db2.gz YOVCXSIMQJJOEO-JKHIYUEESA-N 0 0 435.336 4.334 50 30 IIEARN CC(N=Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000008721569 518465452 /nfs/dbraw/zinc/46/54/52/518465452.db2.gz JXZKJKGAKHYRFN-AFUMVMLFSA-N 0 0 425.404 4.103 50 30 IIEARN C=C(C)CN(CC)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 ZINC000012331486 518598280 /nfs/dbraw/zinc/59/82/80/518598280.db2.gz AGVGVKPRXLBZKD-UHFFFAOYSA-N 0 0 435.503 4.393 50 30 IIEARN C=CCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 ZINC000009579819 518702530 /nfs/dbraw/zinc/70/25/30/518702530.db2.gz CDOWVIWSSWRVDY-QFIPXVFZSA-N 0 0 439.563 4.388 50 30 IIEARN C=CCN(C(=O)[C@H]1CCS(=O)(=O)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000012896430 518737597 /nfs/dbraw/zinc/73/75/97/518737597.db2.gz JKIYFQXFDLIQDQ-LBPRGKRZSA-N 0 0 431.366 4.071 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(=O)NCCC ZINC000036124093 518755767 /nfs/dbraw/zinc/75/57/67/518755767.db2.gz WGMUXLPBRYJOQG-HXUWFJFHSA-N 0 0 441.597 4.169 50 30 IIEARN C=CCN(CC(=O)Nc1ccc(SC(F)F)cc1)S(=O)(=O)c1cccc(Cl)c1 ZINC000012798008 518757436 /nfs/dbraw/zinc/75/74/36/518757436.db2.gz HWHSXNKLPVPBED-UHFFFAOYSA-N 0 0 446.928 4.470 50 30 IIEARN C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@H](c1cccs1)N1CCN(C)CC1 ZINC000022810929 518780011 /nfs/dbraw/zinc/78/00/11/518780011.db2.gz PFRNLCXULKGIHJ-QGZVFWFLSA-N 0 0 439.050 4.149 50 30 IIEARN C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@@H](C(=O)N1CCC(C)CC1)c1ccccc1 ZINC000058202337 518783513 /nfs/dbraw/zinc/78/35/13/518783513.db2.gz MJBQQFDSTTWBOG-XMMPIXPASA-N 0 0 430.552 4.256 50 30 IIEARN C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)c2cccc(OC)c2)C1=O ZINC000008991808 518879378 /nfs/dbraw/zinc/87/93/78/518879378.db2.gz BFDKMNFPPXYXNX-AREMUKBSSA-N 0 0 426.472 4.258 50 30 IIEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 ZINC000012816938 518898096 /nfs/dbraw/zinc/89/80/96/518898096.db2.gz FNUQNHNGAXCTML-UHFFFAOYSA-N 0 0 443.619 4.188 50 30 IIEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)COc2ccccc2)c1 ZINC000037601148 518900845 /nfs/dbraw/zinc/90/08/45/518900845.db2.gz LKENXTYAVZEBRL-UHFFFAOYSA-N 0 0 428.532 4.452 50 30 IIEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000027017011 518972194 /nfs/dbraw/zinc/97/21/94/518972194.db2.gz OPDHEFMDKZWCEC-QHCPKHFHSA-N 0 0 444.560 4.370 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000101288022 519011075 /nfs/dbraw/zinc/01/10/75/519011075.db2.gz MMICUZSCAIRXMP-ZHHPLPSFSA-N 0 0 444.462 4.407 50 30 IIEARN C=CCOc1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000009891538 519027324 /nfs/dbraw/zinc/02/73/24/519027324.db2.gz LMZMTILLAXJIJC-UHFFFAOYSA-N 0 0 439.390 4.029 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000015919352 519060735 /nfs/dbraw/zinc/06/07/35/519060735.db2.gz FBTKIGVYWIEJFA-JOCHJYFZSA-N 0 0 447.491 4.018 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1)n2C ZINC000035170868 519072404 /nfs/dbraw/zinc/07/24/04/519072404.db2.gz JRQSSIRLEMOQSL-SFHVURJKSA-N 0 0 433.533 4.112 50 30 IIEARN C=CCc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc(OC)c1OC ZINC000012861194 519130932 /nfs/dbraw/zinc/13/09/32/519130932.db2.gz ZDDNOLYCMJPYMM-UHFFFAOYSA-N 0 0 439.537 4.131 50 30 IIEARN C=CCc1ccc(OC[C@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1 ZINC000022869466 519141535 /nfs/dbraw/zinc/14/15/35/519141535.db2.gz MXIXOPYAQMFIRJ-GOSISDBHSA-N 0 0 448.544 4.302 50 30 IIEARN C=CCc1ccc(OC[C@H](O)Cn2nc3c4c2cccc4C(=O)c2ccccc2-3)c(OC)c1 ZINC000012898578 519141735 /nfs/dbraw/zinc/14/17/35/519141735.db2.gz WJSZKKBKYFVTGK-GOSISDBHSA-N 0 0 440.499 4.425 50 30 IIEARN C=CCn1c(C(=O)N[C@@H](CCC)c2cccs2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000046031365 519166908 /nfs/dbraw/zinc/16/69/08/519166908.db2.gz WGBLHTFOZNQNEC-SFHVURJKSA-N 0 0 445.610 4.410 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012388971 519167207 /nfs/dbraw/zinc/16/72/07/519167207.db2.gz VVRWIKOKWNXJIV-UHFFFAOYSA-N 0 0 439.493 4.284 50 30 IIEARN C=CCn1c(CN(CC2CC2)C(=O)CC(C)(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031299 519179091 /nfs/dbraw/zinc/17/90/91/519179091.db2.gz GKZOELGLUWWESY-UHFFFAOYSA-N 0 0 443.613 4.218 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1C1CCCCC1 ZINC000009255291 519204451 /nfs/dbraw/zinc/20/44/51/519204451.db2.gz GUYNABGBDSYGGT-INIZCTEOSA-N 0 0 439.585 4.368 50 30 IIEARN C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000014251426 519207390 /nfs/dbraw/zinc/20/73/90/519207390.db2.gz CZFZAVZYTAVLEA-NVXWUHKLSA-N 0 0 446.642 4.095 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc(C)c(C)c2c1=O ZINC000002372237 519212387 /nfs/dbraw/zinc/21/23/87/519212387.db2.gz UMMJTFFSEJTEMY-UHFFFAOYSA-N 0 0 429.567 4.309 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1[C@@H]1COc2ccccc2O1 ZINC000008861271 519233318 /nfs/dbraw/zinc/23/33/18/519233318.db2.gz VLHJICDZDXSRLL-QFIPXVFZSA-N 0 0 433.533 4.440 50 30 IIEARN C=CCn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1cc(OC)cc(OC)c1 ZINC000035847682 519242154 /nfs/dbraw/zinc/24/21/54/519242154.db2.gz LDLONUAZBVQZKB-UHFFFAOYSA-N 0 0 425.510 4.227 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@H]1COc2ccccc2O1 ZINC000021603096 519249609 /nfs/dbraw/zinc/24/96/09/519249609.db2.gz CYIHPQXBYLHWLY-QFBILLFUSA-N 0 0 430.574 4.103 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(C)c(C)c2)c1C ZINC000021807226 519270635 /nfs/dbraw/zinc/27/06/35/519270635.db2.gz NEPRNNZBWVLVKE-UHFFFAOYSA-N 0 0 441.535 4.241 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2cccc(Cl)c2C)c1C ZINC000064813556 519270705 /nfs/dbraw/zinc/27/07/05/519270705.db2.gz ZIJNYMNMFNOZEQ-UHFFFAOYSA-N 0 0 447.926 4.195 50 30 IIEARN CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(Nc2ccccc2)C1 ZINC000012402109 520252284 /nfs/dbraw/zinc/25/22/84/520252284.db2.gz AHTVQRLIBIGEPB-UHFFFAOYSA-N 0 0 430.504 4.387 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000012411321 520398023 /nfs/dbraw/zinc/39/80/23/520398023.db2.gz ATIKYYVGRUAJFJ-ZPKJPUMHSA-N 0 0 441.553 4.464 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 ZINC000006500822 520398512 /nfs/dbraw/zinc/39/85/12/520398512.db2.gz SZTABWDYXFWMNF-KHUIZHDGSA-N 0 0 441.553 4.464 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000019880542 520498898 /nfs/dbraw/zinc/49/88/98/520498898.db2.gz RVBRCTZLHOTVHC-MHECFPHRSA-N 0 0 431.488 4.340 50 30 IIEARN CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(C#N)c1C ZINC000017095468 520566893 /nfs/dbraw/zinc/56/68/93/520566893.db2.gz FJEPBSLUWZYCBZ-PKNBQFBNSA-N 0 0 427.526 4.079 50 30 IIEARN CCOc1cc(/C=C2/COc3ccccc3C2=O)ccc1OCCn1c(C)ncc1[N+](=O)[O-] ZINC000033530550 520622250 /nfs/dbraw/zinc/62/22/50/520622250.db2.gz VCPYHCYZTLNHRD-PDGQHHTCSA-N 0 0 449.463 4.236 50 30 IIEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000025762646 520813348 /nfs/dbraw/zinc/81/33/48/520813348.db2.gz BZRSVVWLTDYTND-FQEVSTJZSA-N 0 0 438.325 4.451 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1 ZINC000012418823 520897759 /nfs/dbraw/zinc/89/77/59/520897759.db2.gz VXOZJBNEZWGBDK-MDZDMXLPSA-N 0 0 434.521 4.139 50 30 IIEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000013423992 521108945 /nfs/dbraw/zinc/10/89/45/521108945.db2.gz YSYOLRKQNXGKDD-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009271427 521266124 /nfs/dbraw/zinc/26/61/24/521266124.db2.gz CCVDKPPJTGRPFQ-QFIPXVFZSA-N 0 0 448.475 4.169 50 30 IIEARN CCOC(=O)[C@H]1CCCN(/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccc(Cl)cc2)C1 ZINC000012529069 521287706 /nfs/dbraw/zinc/28/77/06/521287706.db2.gz ZOVDMDUGIZMNSK-QAYQYMSWSA-N 0 0 448.972 4.059 50 30 IIEARN CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973902 521510919 /nfs/dbraw/zinc/51/09/19/521510919.db2.gz YFCYIDJHWWAPCW-HATACVMWSA-N 0 0 436.942 4.030 50 30 IIEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013043470 521512731 /nfs/dbraw/zinc/51/27/31/521512731.db2.gz DXQSDJHAEHQVFK-NJMAKWBESA-N 0 0 437.546 4.224 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCc1c(C)nn(CC)c1C ZINC000032972065 521514709 /nfs/dbraw/zinc/51/47/09/521514709.db2.gz SJCJXLIPELGECS-UHFFFAOYSA-N 0 0 437.519 4.456 50 30 IIEARN CCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067861 521590153 /nfs/dbraw/zinc/59/01/53/521590153.db2.gz LSYYKARBUHEXHS-SBUREZEXSA-N 0 0 439.552 4.412 50 30 biogenic IIEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000021046629 521678276 /nfs/dbraw/zinc/67/82/76/521678276.db2.gz DPGIDXXMSORKBS-UHFFFAOYSA-N 0 0 444.963 4.055 50 30 IIEARN COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1O ZINC000012998433 521940238 /nfs/dbraw/zinc/94/02/38/521940238.db2.gz MKDWHSWEZHZXCK-BJMVGYQFSA-N 0 0 435.929 4.125 50 30 IIEARN COCCn1c2ccccc2nc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000009662853 522075509 /nfs/dbraw/zinc/07/55/09/522075509.db2.gz HTJLHGLCQAGTPF-AWEZNQCLSA-N 0 0 440.594 4.471 50 30 IIEARN COC(=O)/C=C1/S/C(=N/c2cccc(OC)c2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000033434075 522741829 /nfs/dbraw/zinc/74/18/29/522741829.db2.gz ZCRANHPJYRVPRS-OYPKHVMMSA-N 0 0 435.505 4.039 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCCCCC2)C1=O ZINC000020611211 522818634 /nfs/dbraw/zinc/81/86/34/522818634.db2.gz XNVXIZZVKSEZHS-QRVIBDJDSA-N 0 0 439.508 4.410 50 30 biogenic IIEARN COCCC/N=C(/c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S ZINC000095351668 522995627 /nfs/dbraw/zinc/99/56/27/522995627.db2.gz XOOOKIQJHDINBQ-FXBPSFAMSA-N 0 0 448.570 4.364 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N(C)C1(C#N)CCCCC1)CC2 ZINC000036654285 523040115 /nfs/dbraw/zinc/04/01/15/523040115.db2.gz OYKNUSLWVJEMJM-AREMUKBSSA-N 0 0 447.579 4.336 50 30 IIEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c(OC)c1 ZINC000054333084 523421926 /nfs/dbraw/zinc/42/19/26/523421926.db2.gz NUHFKRPGLJLQRZ-KSEXSDGBSA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c(OC)c1OC ZINC000020611347 523423207 /nfs/dbraw/zinc/42/32/07/523423207.db2.gz FOGOXDHCPJCCCE-OFNOZLENSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN COc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@H]2C1(C#N)C#N ZINC000016039484 523510516 /nfs/dbraw/zinc/51/05/16/523510516.db2.gz VUSNCTCZOOUHEM-BHDDXSALSA-N 0 0 448.320 4.448 50 30 IIEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c1 ZINC000022375102 524407215 /nfs/dbraw/zinc/40/72/15/524407215.db2.gz WRIMNAJTPGGRKW-UHFFFAOYSA-N 0 0 448.548 4.476 50 30 IIEARN Cc1ccc(Cc2nnc(-c3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)o2)cc1 ZINC000021358804 524696898 /nfs/dbraw/zinc/69/68/98/524696898.db2.gz AAXZEBCKOUKYOY-UHFFFAOYSA-N 0 0 430.489 4.308 50 30 IIEARN COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874204 524745764 /nfs/dbraw/zinc/74/57/64/524745764.db2.gz ONPISKGCUMCGMS-HSZRJFAPSA-N 0 0 428.492 4.474 50 30 IIEARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1Cl ZINC000027528481 524926424 /nfs/dbraw/zinc/92/64/24/524926424.db2.gz UHNLIJCMONTDRX-ZQFKLAOWSA-N 0 0 427.887 4.398 50 30 IIEARN Cc1c(C(=O)O/N=C/c2ccc(OC(F)(F)F)cc2)sc2nc(C(F)(F)F)nn12 ZINC000001032040 525667864 /nfs/dbraw/zinc/66/78/64/525667864.db2.gz HANXSMQWDXYPFL-GEVRCRHISA-N 0 0 438.309 4.208 50 30 IIEARN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)c1 ZINC000021799627 525804117 /nfs/dbraw/zinc/80/41/17/525804117.db2.gz JZUOKMKFBNFRMX-MDZDMXLPSA-N 0 0 448.910 4.341 50 30 IIEARN Cc1ccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCCC#N)cc1 ZINC000069842759 525959465 /nfs/dbraw/zinc/95/94/65/525959465.db2.gz LIIOVVNMGOLUAU-CYVLTUHYSA-N 0 0 425.488 4.217 50 30 IIEARN Cc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000002732252 526019872 /nfs/dbraw/zinc/01/98/72/526019872.db2.gz HUTPBUZIWHXUNC-AWEZNQCLSA-N 0 0 435.387 4.270 50 30 IIEARN COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000022797301 526198277 /nfs/dbraw/zinc/19/82/77/526198277.db2.gz WZFGHRVUDYFRQS-AREMUKBSSA-N 0 0 440.547 4.064 50 30 IIEARN C[C@@H](NC(=O)c1cnc(C(F)(F)F)nc1)c1ccc(Br)cc1OCCCO ZINC000328592168 526235680 /nfs/dbraw/zinc/23/56/80/526235680.db2.gz FQPQPCYRUNERHN-SNVBAGLBSA-N 0 0 448.239 4.085 50 30 IIEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNCc1ccco1 ZINC000020575734 527138510 /nfs/dbraw/zinc/13/85/10/527138510.db2.gz PGVROOZLRXFSEI-BOPFTXTBSA-N 0 0 434.926 4.158 50 30 IIEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NCc1cc(Br)ccc1O ZINC000012339784 527327628 /nfs/dbraw/zinc/32/76/28/527327628.db2.gz UUXHSUQZWDZSKQ-KPSZGOFPSA-N 0 0 449.139 4.436 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)C1(c2cccc(Cl)c2)CC1 ZINC000040059813 527371078 /nfs/dbraw/zinc/37/10/78/527371078.db2.gz COTOXLCNFYQWKC-UHFFFAOYSA-N 0 0 445.972 4.261 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(C(C)C)cc1 ZINC000032972442 527628985 /nfs/dbraw/zinc/62/89/85/527628985.db2.gz KOQHPIAGHGWZLT-UHFFFAOYSA-N 0 0 447.539 4.287 50 30 IIEARN COc1ccc(N2CCN(c3oc(COc4ccc(Cl)c(C)c4)nc3C#N)CC2)cc1 ZINC000009060597 536703293 /nfs/dbraw/zinc/70/32/93/536703293.db2.gz YHDOLXPCYQAMLL-UHFFFAOYSA-N 0 0 438.915 4.422 50 30 IIEARN COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O ZINC000000815975 555562459 /nfs/dbraw/zinc/56/24/59/555562459.db2.gz JPNBZXVZTISHHK-FQEVSTJZSA-N 0 0 430.932 4.035 50 30 IIEARN CNc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] ZINC000009509010 555577511 /nfs/dbraw/zinc/57/75/11/555577511.db2.gz IYDKCLFOKWOJSV-NTUHNPAUSA-N 0 0 443.525 4.097 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000001063995 555617209 /nfs/dbraw/zinc/61/72/09/555617209.db2.gz OYGGDVYCWBXYPR-OSPHWJPCSA-N 0 0 433.504 4.238 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000001108404 555629908 /nfs/dbraw/zinc/62/99/08/555629908.db2.gz IWVPXUKELYUBKX-NPMXOYFQSA-N 0 0 444.462 4.323 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002055136 555730307 /nfs/dbraw/zinc/73/03/07/555730307.db2.gz JOTUOPGQKHAIIW-IBGZPJMESA-N 0 0 432.314 4.155 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 ZINC000002806036 555826640 /nfs/dbraw/zinc/82/66/40/555826640.db2.gz VOTXLMNWDPEISZ-LHSJRXKWSA-N 0 0 429.563 4.361 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cc(OC)ccc3OC)C2)[C@H]1c1cccs1 ZINC000002881368 555855526 /nfs/dbraw/zinc/85/55/26/555855526.db2.gz OWLKKKYBAZYQBE-FATZIPQQSA-N 0 0 439.533 4.300 50 30 IIEARN CCOC(=O)C(N=Nc1ccccc1Br)C(=O)CSc1ccc(C)cc1 ZINC000002913337 555862325 /nfs/dbraw/zinc/86/23/25/555862325.db2.gz VJKYNRZPIGXZKU-PYCFMQQDSA-N 0 0 435.343 4.450 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)s1 ZINC000004762792 556010352 /nfs/dbraw/zinc/01/03/52/556010352.db2.gz SWHITKPZRGUPDY-OELQTJDKSA-N 0 0 443.565 4.155 50 30 IIEARN CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000008636979 556195000 /nfs/dbraw/zinc/19/50/00/556195000.db2.gz NQEFZLHIBJRGNT-NFBKMPQASA-N 0 0 446.488 4.490 50 30 IIEARN COc1cccc(/C=C\C(=O)c2cc(Br)cc(Br)c(=O)c2O)c1 ZINC000097474769 556216674 /nfs/dbraw/zinc/21/66/74/556216674.db2.gz IXTWTQGUTCCHIH-WAYWQWQTSA-N 0 0 440.087 4.182 50 30 IIEARN CCCCN1c2ccc(Br)cc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000008920277 556233185 /nfs/dbraw/zinc/23/31/85/556233185.db2.gz AFEFWJLNMABZBO-NAMLBJQJSA-N 0 0 428.326 4.456 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C ZINC000009045647 556242826 /nfs/dbraw/zinc/24/28/26/556242826.db2.gz YFQDVSQUQHVMFZ-HSZRJFAPSA-N 0 0 428.488 4.486 50 30 IIEARN COc1cc(C2N=NC(=S)N2N=CC(Cl)=Cc2ccccc2)cc(OC)c1OC ZINC000009109415 556247383 /nfs/dbraw/zinc/24/73/83/556247383.db2.gz PDVPXXSPYBMWBC-KOLAHGPOSA-N 0 0 430.917 4.373 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000009374369 556286648 /nfs/dbraw/zinc/28/66/48/556286648.db2.gz ITLRCGHUALCUIY-QHCPKHFHSA-N 0 0 443.503 4.290 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)cc1C ZINC000009380425 556287233 /nfs/dbraw/zinc/28/72/33/556287233.db2.gz MNAUVGBVSHGTDW-FQEVSTJZSA-N 0 0 429.538 4.460 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1cccnc1 ZINC000009433908 556291201 /nfs/dbraw/zinc/29/12/01/556291201.db2.gz PPFAXUZPLRNNHU-LJQANCHMSA-N 0 0 439.475 4.059 50 30 IIEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559916 556298865 /nfs/dbraw/zinc/29/88/65/556298865.db2.gz TZYNTBBLWVLDEB-AZUAARDMSA-N 0 0 435.520 4.497 50 30 IIEARN CCOc1cc(/C=N/N2C(=O)/C(=C/c3ccc(O)c(OCC)c3)SC2=S)ccc1O ZINC000013774591 556306856 /nfs/dbraw/zinc/30/68/56/556306856.db2.gz PMDZIQBTCLMAQD-TZRLVWCCSA-N 0 0 444.534 4.131 50 30 IIEARN O=[N+]([O-])c1ccc(OCCOc2cccc(/C=N/NC(=S)Nc3ccccc3)c2)cc1 ZINC000013895191 556328612 /nfs/dbraw/zinc/32/86/12/556328612.db2.gz QQDMDMHWLABZBR-XQNSMLJCSA-N 0 0 436.493 4.373 50 30 IIEARN CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000013896613 556329601 /nfs/dbraw/zinc/32/96/01/556329601.db2.gz KCRVCVGZYATKEJ-UHFFFAOYSA-N 0 0 446.743 4.118 50 30 IIEARN CCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1OC ZINC000012042401 556391500 /nfs/dbraw/zinc/39/15/00/556391500.db2.gz JSCDEWFZHQKLJX-SGSZHJQISA-N 0 0 441.553 4.047 50 30 IIEARN N#Cc1cc([N+](=O)[O-])cnc1NCc1ccccc1-c1ccc(CN2CCCC2=O)cc1 ZINC000032829355 556416200 /nfs/dbraw/zinc/41/62/00/556416200.db2.gz LLWGTODQQZHBKY-UHFFFAOYSA-N 0 0 427.464 4.263 50 30 IIEARN CCOc1cc(C(=O)OCc2cn3ccccc3c2C#N)cc(Br)c1OC ZINC000014852753 556450182 /nfs/dbraw/zinc/45/01/82/556450182.db2.gz MWGCTJQBFAZHJI-UHFFFAOYSA-N 0 0 429.270 4.338 50 30 IIEARN COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)Cc1ccc(Cl)c(Cl)c1 ZINC000014926771 556459126 /nfs/dbraw/zinc/45/91/26/556459126.db2.gz JWMUJDIETWTXRG-UHFFFAOYSA-N 0 0 437.371 4.390 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000013118868 556471480 /nfs/dbraw/zinc/47/14/80/556471480.db2.gz QVNPEKBUIBDQLD-NRFANRHFSA-N 0 0 434.423 4.021 50 30 IIEARN COc1ccc(/C=N\NS(=O)(=O)c2ccccc2)cc1COc1ccc(F)c(Cl)c1 ZINC000032573564 556540945 /nfs/dbraw/zinc/54/09/45/556540945.db2.gz LJNPSMAWAWWLTP-CFRMEGHHSA-N 0 0 448.903 4.379 50 30 IIEARN COCCN1C(=O)/C(=C/c2cn(CC(=O)OC)c3ccccc23)S/C1=N\c1ccccc1 ZINC000033732174 556567422 /nfs/dbraw/zinc/56/74/22/556567422.db2.gz LHRAOLMGRKDOFF-TUIQHYKLSA-N 0 0 449.532 4.065 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cccc(C(=O)OC)c2)c1C ZINC000032971900 556590546 /nfs/dbraw/zinc/59/05/46/556590546.db2.gz ODOJIOYRENUHIR-UHFFFAOYSA-N 0 0 447.539 4.013 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(OCC)cc2)c(C)n1 ZINC000032972770 556591208 /nfs/dbraw/zinc/59/12/08/556591208.db2.gz MZRNSKHAMTWULD-UHFFFAOYSA-N 0 0 449.555 4.407 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccccc2OC)c1C ZINC000032973324 556593699 /nfs/dbraw/zinc/59/36/99/556593699.db2.gz PZPVQYSOKQQOGX-UHFFFAOYSA-N 0 0 437.519 4.108 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1cccc(F)c1 ZINC000032973736 556595568 /nfs/dbraw/zinc/59/55/68/556595568.db2.gz FEMAHKDBDNEFGB-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)cc1 ZINC000032984197 556603488 /nfs/dbraw/zinc/60/34/88/556603488.db2.gz JGTPTKUSXSHBQL-UHFFFAOYSA-N 0 0 449.484 4.116 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccc(OC)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984372 556604283 /nfs/dbraw/zinc/60/42/83/556604283.db2.gz RTXUTHHQYLZSRO-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000016700789 556629757 /nfs/dbraw/zinc/62/97/57/556629757.db2.gz QCFYOGHHFDQLFM-FQEVSTJZSA-N 0 0 429.900 4.354 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1F ZINC000016729230 556631410 /nfs/dbraw/zinc/63/14/10/556631410.db2.gz QZDOMYQZRYWPQX-NRFANRHFSA-N 0 0 436.414 4.147 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000016732429 556631969 /nfs/dbraw/zinc/63/19/69/556631969.db2.gz IGIGQNBCJLEKIC-GMAHTHKFSA-N 0 0 433.504 4.317 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000016737356 556633885 /nfs/dbraw/zinc/63/38/85/556633885.db2.gz HLINXSODRIZPKZ-QFIPXVFZSA-N 0 0 449.459 4.084 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000016741362 556635070 /nfs/dbraw/zinc/63/50/70/556635070.db2.gz KUBZBCWVKQKYCA-OAQYLSRUSA-N 0 0 434.448 4.232 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000016741363 556635082 /nfs/dbraw/zinc/63/50/82/556635082.db2.gz KUBZBCWVKQKYCA-NRFANRHFSA-N 0 0 434.448 4.232 50 30 IIEARN N#Cc1cc2c(nc1S[C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CCCC2 ZINC000100631610 556636752 /nfs/dbraw/zinc/63/67/52/556636752.db2.gz GAEXVARTSRSZBO-KRWDZBQOSA-N 0 0 442.338 4.019 50 30 IIEARN CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000011859797 556664146 /nfs/dbraw/zinc/66/41/46/556664146.db2.gz PTZSMBBFQQQKAD-WJCPARMISA-N 0 0 436.942 4.030 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccccc2NC=CC(=O)c2ccc3c(c2)OCO3)cc1 ZINC000018038218 556681827 /nfs/dbraw/zinc/68/18/27/556681827.db2.gz GMHWFJRMMXRXLI-OUKQBFOZSA-N 0 0 436.489 4.333 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1OC ZINC000013813614 556744099 /nfs/dbraw/zinc/74/40/99/556744099.db2.gz PNBCGFWIJYVHOD-XKZIYDEJSA-N 0 0 438.457 4.088 50 30 IIEARN Cc1[n-]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000136481376 556804332 /nfs/dbraw/zinc/80/43/32/556804332.db2.gz VKVCGEOXCGYNHS-GHTZIAJQSA-N 0 0 443.532 4.075 50 30 IIEARN Cc1[n-]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000136481287 556804446 /nfs/dbraw/zinc/80/44/46/556804446.db2.gz VKVCGEOXCGYNHS-WIYYLYMNSA-N 0 0 443.532 4.075 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000019633959 556834008 /nfs/dbraw/zinc/83/40/08/556834008.db2.gz YACXYTZXAXBETO-OAQYLSRUSA-N 0 0 441.524 4.166 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O ZINC000097954402 556850530 /nfs/dbraw/zinc/85/05/30/556850530.db2.gz UUWXKMFDDBJKKE-UHFFFAOYSA-N 0 0 437.588 4.361 50 30 IIEARN COc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1OC ZINC000019771356 556913138 /nfs/dbraw/zinc/91/31/38/556913138.db2.gz XDBDAVGZXUSRPG-VFCFBJKWSA-N 0 0 445.563 4.454 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000019867344 556934699 /nfs/dbraw/zinc/93/46/99/556934699.db2.gz RPRZMNQTINWBRT-KOSHJBKYSA-N 0 0 433.504 4.238 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019880545 556936909 /nfs/dbraw/zinc/93/69/09/556936909.db2.gz RVBRCTZLHOTVHC-UUOWRZLLSA-N 0 0 431.488 4.340 50 30 IIEARN C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC ZINC000019973811 556956415 /nfs/dbraw/zinc/95/64/15/556956415.db2.gz WZDKHNJPJIKYAK-UHFFFAOYSA-N 0 0 425.912 4.452 50 30 IIEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000097956245 556977205 /nfs/dbraw/zinc/97/72/05/556977205.db2.gz APNJYMZQSPAQSD-LJQANCHMSA-N 0 0 437.588 4.272 50 30 IIEARN Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cc(-c3ccccc3)sc2c1=O ZINC000023127042 557011699 /nfs/dbraw/zinc/01/16/99/557011699.db2.gz VCKQDNMORUWHQZ-UHFFFAOYSA-N 0 0 432.530 4.264 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)c1 ZINC000046126329 557038112 /nfs/dbraw/zinc/03/81/12/557038112.db2.gz QKDLDMMNAOVXAL-UHFFFAOYSA-N 0 0 442.878 4.289 50 30 IIEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2C)cc(OC)c1OC ZINC000046127523 557038727 /nfs/dbraw/zinc/03/87/27/557038727.db2.gz XGBPMBPDQJVNSG-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C(C)C)cc2)c1 ZINC000046130679 557039855 /nfs/dbraw/zinc/03/98/55/557039855.db2.gz NJXUBZVAGHSOGP-HXUWFJFHSA-N 0 0 425.529 4.204 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2Cl)c1 ZINC000046131964 557040111 /nfs/dbraw/zinc/04/01/11/557040111.db2.gz RTVBYLTTYGFICN-MRXNPFEDSA-N 0 0 431.920 4.043 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccc(C)cc1 ZINC000001117783 557121285 /nfs/dbraw/zinc/12/12/85/557121285.db2.gz WVZLAQOSNYDZRT-UHFFFAOYSA-N 0 0 436.537 4.347 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000017783242 557122187 /nfs/dbraw/zinc/12/21/87/557122187.db2.gz HYWBBEZQDXLDHE-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1 ZINC000008818411 557124229 /nfs/dbraw/zinc/12/42/29/557124229.db2.gz NHCXPSFSACOPRP-QHCPKHFHSA-N 0 0 443.503 4.351 50 30 IIEARN CCCc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000000688314 557136086 /nfs/dbraw/zinc/13/60/86/557136086.db2.gz PREBBXMHRNJOQG-INIZCTEOSA-N 0 0 430.327 4.092 50 30 IIEARN CCCCc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)sc2c1 ZINC000024751940 557162698 /nfs/dbraw/zinc/16/26/98/557162698.db2.gz CDSASBMGBQYOLB-UHFFFAOYSA-N 0 0 442.566 4.083 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000169693460 557210539 /nfs/dbraw/zinc/21/05/39/557210539.db2.gz ZRTJEUJHCCMWOX-STJTYLQHSA-N 0 0 445.943 4.295 50 30 IIEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000018125827 557240595 /nfs/dbraw/zinc/24/05/95/557240595.db2.gz LBFUGDLQASROAT-CQSZACIVSA-N 0 0 437.087 4.078 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198507 557250349 /nfs/dbraw/zinc/25/03/49/557250349.db2.gz JIERDUDSQHQDRN-MHECFPHRSA-N 0 0 430.508 4.328 50 30 IIEARN CCOc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198442 557250455 /nfs/dbraw/zinc/25/04/55/557250455.db2.gz WCGVWUSCSVQCBL-OSPHWJPCSA-N 0 0 446.507 4.110 50 30 IIEARN C=CCOc1ccccc1[C@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O ZINC000018219538 557252145 /nfs/dbraw/zinc/25/21/45/557252145.db2.gz SHHSZABJOSJPGE-SFHVURJKSA-N 0 0 427.460 4.122 50 30 IIEARN Cc1cc(N2C(=O)C(=O)C(=C([O-])c3ccc(C)o3)[C@H]2c2cccc(Br)c2)no1 ZINC000101100225 557255278 /nfs/dbraw/zinc/25/52/78/557255278.db2.gz FSVGNJZWZCFOGW-GROYHEBESA-N 0 0 443.253 4.273 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027533031 557264117 /nfs/dbraw/zinc/26/41/17/557264117.db2.gz WXEHXSHIDHNNIQ-HSZRJFAPSA-N 0 0 430.552 4.390 50 30 IIEARN Cc1cc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n2c3ccccc3nc2c1C#N ZINC000024949874 557267133 /nfs/dbraw/zinc/26/71/33/557267133.db2.gz FKKCQMMBHSXSQA-UHFFFAOYSA-N 0 0 436.441 4.408 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 ZINC000101288281 557268607 /nfs/dbraw/zinc/26/86/07/557268607.db2.gz XRHYZTJVWROICB-MOBKVPTQSA-N 0 0 430.460 4.483 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1 ZINC000101288217 557268675 /nfs/dbraw/zinc/26/86/75/557268675.db2.gz QMEMQMXBWUSIGQ-MRJHHRETSA-N 0 0 449.532 4.021 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000101288229 557268685 /nfs/dbraw/zinc/26/86/85/557268685.db2.gz VMUWWNDWSDNALK-MRJHHRETSA-N 0 0 432.501 4.330 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313465 557272131 /nfs/dbraw/zinc/27/21/31/557272131.db2.gz RDDYVXIXELOEQD-HOGKFDNTSA-N 0 0 446.459 4.183 50 30 IIEARN COC(=O)/C=C1/S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(OC)cc23)C1=O ZINC000101379919 557281603 /nfs/dbraw/zinc/28/16/03/557281603.db2.gz WHAKFMCWHCUEAC-OYPKHVMMSA-N 0 0 435.505 4.039 50 30 IIEARN CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)ccc1OC ZINC000101386529 557282206 /nfs/dbraw/zinc/28/22/06/557282206.db2.gz FUPIRSOMRWPANW-UHFFFAOYSA-N 0 0 443.503 4.298 50 30 IIEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O ZINC000101662096 557293573 /nfs/dbraw/zinc/29/35/73/557293573.db2.gz KNRDEHUQMFKQCR-HXUWFJFHSA-N 0 0 438.366 4.367 50 30 IIEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000002876551 557308739 /nfs/dbraw/zinc/30/87/39/557308739.db2.gz NYBQVLLGXRHZMC-UHFFFAOYSA-N 0 0 438.553 4.399 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CCSc1nnnn1-c1cccc(F)c1)CCCCC2 ZINC000014184265 557313707 /nfs/dbraw/zinc/31/37/07/557313707.db2.gz HJVVHTSUEIYFPH-UHFFFAOYSA-N 0 0 442.545 4.124 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972883 557319746 /nfs/dbraw/zinc/31/97/46/557319746.db2.gz PFCBTYZVKUURKK-UHFFFAOYSA-N 0 0 432.572 4.374 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000102563169 557354492 /nfs/dbraw/zinc/35/44/92/557354492.db2.gz WQBGYEMABGEJMZ-JBCNATCCSA-N 0 0 430.416 4.230 50 30 IIEARN CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102605661 557358107 /nfs/dbraw/zinc/35/81/07/557358107.db2.gz DWPKUPUSTVQJKD-MRJHHRETSA-N 0 0 432.432 4.372 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000102646993 557360896 /nfs/dbraw/zinc/36/08/96/557360896.db2.gz WTQVXAHLQRWSPQ-ZFGYKHQWSA-N 0 0 441.911 4.122 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000102697446 557365061 /nfs/dbraw/zinc/36/50/61/557365061.db2.gz SDNMGLGKLSQUAK-YDJIHCHBSA-N 0 0 436.489 4.095 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102706566 557366537 /nfs/dbraw/zinc/36/65/37/557366537.db2.gz DZJPSBAGZAKEKM-HOGKFDNTSA-N 0 0 441.499 4.381 50 30 IIEARN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000102684704 557368590 /nfs/dbraw/zinc/36/85/90/557368590.db2.gz QUYTVBSVFLQOHU-ZVDOUQERSA-N 0 0 427.552 4.078 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccccc3OC)C2=O)cc1 ZINC000102845351 557394561 /nfs/dbraw/zinc/39/45/61/557394561.db2.gz FYZLTRHPPCHDFF-FQEVSTJZSA-N 0 0 441.553 4.146 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1 ZINC000102874727 557396565 /nfs/dbraw/zinc/39/65/65/557396565.db2.gz ODPIHALDMKBXJI-MOBKVPTQSA-N 0 0 445.450 4.280 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102866313 557404399 /nfs/dbraw/zinc/40/43/99/557404399.db2.gz OVCAQBOFBCUIPB-HOGKFDNTSA-N 0 0 448.475 4.012 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102891271 557405768 /nfs/dbraw/zinc/40/57/68/557405768.db2.gz ZVCFLZNBJNQYCF-HOGKFDNTSA-N 0 0 441.499 4.319 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000102881671 557408034 /nfs/dbraw/zinc/40/80/34/557408034.db2.gz JHLASRWUMFIZFY-ZHHPLPSFSA-N 0 0 444.487 4.111 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 ZINC000102925751 557409733 /nfs/dbraw/zinc/40/97/33/557409733.db2.gz QKHUAFRWFQPFAR-HVESIFNPSA-N 0 0 426.519 4.456 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000102929482 557411370 /nfs/dbraw/zinc/41/13/70/557411370.db2.gz UMVXGAXNEZPHGH-GHNGSUTGSA-N 0 0 427.913 4.110 50 30 IIEARN CCCc1sc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)c(C#N)c1C ZINC000033616321 557422146 /nfs/dbraw/zinc/42/21/46/557422146.db2.gz IYGLZYCOAJKEAF-OQLLNIDSSA-N 0 0 426.567 4.385 50 30 IIEARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000106479071 557529606 /nfs/dbraw/zinc/52/96/06/557529606.db2.gz MGUIAECUWDCEMO-IEKMCCSYSA-N 0 0 432.427 4.457 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)[nH]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000044974108 557542277 /nfs/dbraw/zinc/54/22/77/557542277.db2.gz QNGXDVYQAJTKHW-HXUWFJFHSA-N 0 0 441.487 4.366 50 30 IIEARN CCc1cccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)c1 ZINC000045940217 557548855 /nfs/dbraw/zinc/54/88/55/557548855.db2.gz RBWCLMDZDAIOCG-UHFFFAOYSA-N 0 0 448.523 4.068 50 30 IIEARN CC(C)(C)c1ccc(S(=O)(=O)C[C@@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 ZINC000001119695 562920544 /nfs/dbraw/zinc/92/05/44/562920544.db2.gz RSXSYSWYQFTVOA-IBGZPJMESA-N 0 0 444.622 4.056 50 30 IIEARN COC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 ZINC000001835833 562924794 /nfs/dbraw/zinc/92/47/94/562924794.db2.gz AGRJDWBLNSSGEW-NRFANRHFSA-N 0 0 425.535 4.412 50 30 IIEARN COc1ccc(/C=C/c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1OC ZINC000008612859 562959318 /nfs/dbraw/zinc/95/93/18/562959318.db2.gz CMDYZKWFMDXFRQ-JXMROGBWSA-N 0 0 435.480 4.406 50 30 IIEARN COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N\OCc3ccc(C)cc3)C2=O)cc1 ZINC000008762264 562963902 /nfs/dbraw/zinc/96/39/02/562963902.db2.gz LCNDJLGADXGUPA-XPQMWKTPSA-N 0 0 428.488 4.472 50 30 IIEARN COc1ccc(-c2cc(=O)oc3cc(OCC(=O)Nc4cccc(C#N)c4)ccc32)cc1 ZINC000000950435 568644974 /nfs/dbraw/zinc/64/49/74/568644974.db2.gz NIHGXHCGSPUCDW-UHFFFAOYSA-N 0 0 426.428 4.358 50 30 IIEARN Cc1cccc(C(=O)OCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1 ZINC000015133997 568663841 /nfs/dbraw/zinc/66/38/41/568663841.db2.gz IMUSRCSGESEAQM-GFMRDNFCSA-N 0 0 434.408 4.485 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000015224204 568732884 /nfs/dbraw/zinc/73/28/84/568732884.db2.gz LMYHKYHHKLUDGB-SDHOMARFSA-N 0 0 432.483 4.374 50 30 IIEARN O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 ZINC000263640149 568737428 /nfs/dbraw/zinc/73/74/28/568737428.db2.gz ZEYVDXLQZVWIAP-NXEZZACHSA-N 0 0 429.304 4.457 50 30 IIEARN CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1cc(Br)ccc1OCC#N ZINC000002128320 568742785 /nfs/dbraw/zinc/74/27/85/568742785.db2.gz SEMLZSAPVHBXFG-FOWTUZBSSA-N 0 0 434.359 4.084 50 30 IIEARN CCOC(=O)c1c(CSc2ccc(Br)cc2)nc2c(C#N)c(OC)ccn21 ZINC000230551654 568744381 /nfs/dbraw/zinc/74/43/81/568744381.db2.gz QMHOSTKWSNHZHQ-UHFFFAOYSA-N 0 0 446.326 4.446 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1OC ZINC000019137996 568745138 /nfs/dbraw/zinc/74/51/38/568745138.db2.gz IEWNQXASHSBVTB-JOCHJYFZSA-N 0 0 430.460 4.190 50 30 IIEARN N#Cc1ccc(NC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000003317262 568745987 /nfs/dbraw/zinc/74/59/87/568745987.db2.gz BPXJQBNMBDDPDR-UHFFFAOYSA-N 0 0 440.434 4.346 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCC3 ZINC000003471026 568750001 /nfs/dbraw/zinc/75/00/01/568750001.db2.gz QDVUXCVXKXIHSA-AWEZNQCLSA-N 0 0 425.579 4.276 50 30 IIEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)cc1 ZINC000001275091 568775856 /nfs/dbraw/zinc/77/58/56/568775856.db2.gz WFRUQEJCRBPLQE-MZJWZYIUSA-N 0 0 436.475 4.315 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(N(C)C)c1)NCc1ccccn1 ZINC000046125549 568788530 /nfs/dbraw/zinc/78/85/30/568788530.db2.gz FUPYBCAGODNCFT-UHFFFAOYSA-N 0 0 437.931 4.208 50 30 IIEARN C=CCOc1ccc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc1OC ZINC000008411284 568812622 /nfs/dbraw/zinc/81/26/22/568812622.db2.gz QPFLVHATSSKXPS-FZFSNDCFSA-N 0 0 438.534 4.183 50 30 IIEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000009328740 568818706 /nfs/dbraw/zinc/81/87/06/568818706.db2.gz NPVFLYGWCSLVIQ-UHFFFAOYSA-N 0 0 434.565 4.423 50 30 IIEARN C=CCN(CC=C)C(=O)c1cc2nc(CC)n(C)c2c(NC(=O)c2ccccc2OC)c1 ZINC000011881884 568820885 /nfs/dbraw/zinc/82/08/85/568820885.db2.gz OSGQQMHRUOHRMF-UHFFFAOYSA-N 0 0 432.524 4.211 50 30 IIEARN CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)c1 ZINC000012029486 568821215 /nfs/dbraw/zinc/82/12/15/568821215.db2.gz UVRLWEBLNNYRHD-NRFANRHFSA-N 0 0 435.474 4.080 50 30 IIEARN C=CCOc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1 ZINC000016648139 568830004 /nfs/dbraw/zinc/83/00/04/568830004.db2.gz GEALZCYMXXVQTH-UHFFFAOYSA-N 0 0 432.567 4.010 50 30 IIEARN C=CCOc1c(Br)cc(C=C2SC(=S)NC2=O)cc1Br ZINC000002119574 568834504 /nfs/dbraw/zinc/83/45/04/568834504.db2.gz PXJIXSWQGQJNBZ-POHAHGRESA-N 0 0 435.162 4.265 50 30 IIEARN O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccccc3F)CC2)c1 ZINC000015786625 568836296 /nfs/dbraw/zinc/83/62/96/568836296.db2.gz MXJKVDWRZWXDDG-UHFFFAOYSA-N 0 0 446.526 4.357 50 30 IIEARN Cc1ccnc(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)c1 ZINC000018181173 568838303 /nfs/dbraw/zinc/83/83/03/568838303.db2.gz MMYIHWJFFGRXQM-QHCPKHFHSA-N 0 0 445.519 4.361 50 30 IIEARN O=C([O-])C/N=C(/c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000137515560 568848378 /nfs/dbraw/zinc/84/83/78/568848378.db2.gz VUBRHJODHJLCIB-SVUDALLQSA-N 0 0 441.531 4.212 50 30 IIEARN C=CCc1cccc2cc(C(=O)Nc3sc4c(c3C(=O)NC3CC3)CCC4)c(=O)oc21 ZINC000017098873 568851087 /nfs/dbraw/zinc/85/10/87/568851087.db2.gz SZSLBZKGXFFAKA-UHFFFAOYSA-N 0 0 434.517 4.216 50 30 IIEARN C=CCN1C(=O)/C(=C/c2csc(N(C(C)=O)c3ccc(OC)cc3)n2)SC1=S ZINC000023055077 568859267 /nfs/dbraw/zinc/85/92/67/568859267.db2.gz AWBSQXONUDVRCC-YBEGLDIGSA-N 0 0 431.564 4.224 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2 ZINC000033728647 568867016 /nfs/dbraw/zinc/86/70/16/568867016.db2.gz YTXYXKCRTZAPLP-UHFFFAOYSA-N 0 0 446.503 4.174 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000006281088 568881978 /nfs/dbraw/zinc/88/19/78/568881978.db2.gz MXQIDNGMPRHHHE-QFIPXVFZSA-N 0 0 430.460 4.326 50 30 IIEARN O=C1/C(=C/c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 ZINC000252634246 568919847 /nfs/dbraw/zinc/91/98/47/568919847.db2.gz WLPQUXWWPXYFKN-QAARQCQPSA-N 0 0 449.576 4.306 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000006500786 568927842 /nfs/dbraw/zinc/92/78/42/568927842.db2.gz QBICIRSZVPCGAL-ZPKJPUMHSA-N 0 0 441.553 4.464 50 30 IIEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C#N)c1C ZINC000016689811 568938374 /nfs/dbraw/zinc/93/83/74/568938374.db2.gz CXNFPJGHXNPTRE-UHFFFAOYSA-N 0 0 439.562 4.310 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)c3cccs3)C2=O)c1 ZINC000036166938 568967683 /nfs/dbraw/zinc/96/76/83/568967683.db2.gz QTIGBPFJXVCPAP-QHCPKHFHSA-N 0 0 431.542 4.209 50 30 IIEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000014605423 569159577 /nfs/dbraw/zinc/15/95/77/569159577.db2.gz FQHYZVVPAMCFAZ-RUZDIDTESA-N 0 0 433.552 4.066 50 30 IIEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccc(F)cc1F ZINC000016837378 569162668 /nfs/dbraw/zinc/16/26/68/569162668.db2.gz JZAWKRHTFABNLN-UHFFFAOYSA-N 0 0 426.448 4.073 50 30 IIEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CCOc2c(Cl)cccc2Cl)CC1 ZINC000027104167 569177376 /nfs/dbraw/zinc/17/73/76/569177376.db2.gz OQIMTUPNQCOKTN-UHFFFAOYSA-N 0 0 433.295 4.314 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccn1 ZINC000002195555 569180678 /nfs/dbraw/zinc/18/06/78/569180678.db2.gz RMLIBXCHEWALHZ-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)(C(=O)OC)C(F)(F)F ZINC000002191727 569190614 /nfs/dbraw/zinc/19/06/14/569190614.db2.gz XZKIUYITRVHPBQ-WYRIXSBYSA-N 0 0 445.507 4.140 50 30 IIEARN CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=NO)c4ccccc4C3c3ccccc32)cc1 ZINC000252593665 569192813 /nfs/dbraw/zinc/19/28/13/569192813.db2.gz BLFGYNNFNVQHRM-PGAZUGQPSA-N 0 0 438.483 4.096 50 30 IIEARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252593847 569192853 /nfs/dbraw/zinc/19/28/53/569192853.db2.gz BNCGDPZMQJIRKA-YDOFSLMMSA-N 0 0 428.510 4.345 50 30 IIEARN COc1ccc2c(c1)N(C)/C(=C1/SC(=Nc3ccc4c(c3)ncn4C)N(C)C1=O)S2 ZINC000252596059 569193142 /nfs/dbraw/zinc/19/31/42/569193142.db2.gz CGIOWHKBEFVXTI-CPRINYKCSA-N 0 0 437.550 4.186 50 30 IIEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(Br)ccc3O)C(=O)N2C)cc1 ZINC000252597265 569193311 /nfs/dbraw/zinc/19/33/11/569193311.db2.gz CQUZGUGGTIEPEX-NIHZCWFLSA-N 0 0 447.310 4.175 50 30 IIEARN ON=Cc1cc(Br)cc(I)c1OCc1ccccc1 ZINC000252626211 569203234 /nfs/dbraw/zinc/20/32/34/569203234.db2.gz QYKYIFQOFCLDFB-UHFFFAOYSA-N 0 0 432.055 4.441 50 30 IIEARN COc1ccc(C=NNC2=N/C(=C/c3ccc(Br)cc3)C(=O)S2)cc1OC ZINC000252629417 569203952 /nfs/dbraw/zinc/20/39/52/569203952.db2.gz UFKLADNRBHAZNS-DOVIVDHUSA-N 0 0 446.326 4.060 50 30 IIEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002254050 569216673 /nfs/dbraw/zinc/21/66/73/569216673.db2.gz WFBXDOJDBXGUCG-MUFRIFMGSA-N 0 0 434.503 4.287 50 30 IIEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)NCc3ccc(F)cc3)n2)cc1OC ZINC000000662040 569284945 /nfs/dbraw/zinc/28/49/45/569284945.db2.gz RMZBPLKABHHOBB-UHFFFAOYSA-N 0 0 437.496 4.185 50 30 IIEARN Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)O[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000009254923 569294622 /nfs/dbraw/zinc/29/46/22/569294622.db2.gz UIUNAOJMANTZFN-FMQWLBJXSA-N 0 0 432.455 4.084 50 30 IIEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000011869792 569303249 /nfs/dbraw/zinc/30/32/49/569303249.db2.gz AJNOJRCQXKCTMZ-RGVUVNHFSA-N 0 0 433.254 4.014 50 30 IIEARN N#Cc1ccsc1NC(=O)COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 ZINC000013074499 569308795 /nfs/dbraw/zinc/30/87/95/569308795.db2.gz MMWUNVYNVKIWOF-UHFFFAOYSA-N 0 0 434.502 4.329 50 30 IIEARN Cc1ccccc1-n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013117201 569310124 /nfs/dbraw/zinc/31/01/24/569310124.db2.gz PHSBCORHGJEFCX-UHFFFAOYSA-N 0 0 438.582 4.294 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3cccs3)n1C1CC1)CCC2 ZINC000013114742 569310158 /nfs/dbraw/zinc/31/01/58/569310158.db2.gz BMILINKHZLYSCC-UHFFFAOYSA-N 0 0 441.607 4.418 50 30 IIEARN C[C@@H](Oc1ccc(F)c(F)c1)C(=O)NNC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000328591457 569316930 /nfs/dbraw/zinc/31/69/30/569316930.db2.gz CCPGNIISTTVROA-OLZOCXBDSA-N 0 0 427.448 4.207 50 30 IIEARN COc1cccc(NC=C2C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)c1 ZINC000020132702 569335436 /nfs/dbraw/zinc/33/54/36/569335436.db2.gz KOYOQGHLVWWKNN-HAHDFKILSA-N 0 0 434.517 4.490 50 30 IIEARN C=CCOc1ccc(/C=C2\C(=O)N=C3SN=C(SCC(C)C)N3C2=N)cc1OC ZINC000020154861 569353768 /nfs/dbraw/zinc/35/37/68/569353768.db2.gz MIHQDCHWLJRXFA-PBGDOYKQSA-N 0 0 430.555 4.226 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1cccc(Cl)c1 ZINC000020309228 569359574 /nfs/dbraw/zinc/35/95/74/569359574.db2.gz PLLNJFZHSTXOGM-IBGZPJMESA-N 0 0 449.334 4.229 50 30 IIEARN C=C(C[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@H]1CC=C(C)CC1 ZINC000002503869 569406095 /nfs/dbraw/zinc/40/60/95/569406095.db2.gz CYPGCXPAVMIZPQ-QFBILLFUSA-N 0 0 431.476 4.132 50 30 IIEARN C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000002625407 569411631 /nfs/dbraw/zinc/41/16/31/569411631.db2.gz NELBLIOEUYKIBV-UHFFFAOYSA-N 0 0 432.553 4.283 50 30 IIEARN Cc1c(C#N)c(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Cl)c2C)sc1C(=O)N(C)C ZINC000002780879 569421125 /nfs/dbraw/zinc/42/11/25/569421125.db2.gz PJXACKNDTVZHLT-SECBINFHSA-N 0 0 447.870 4.007 50 30 IIEARN Cc1cccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1 ZINC000057487469 569436731 /nfs/dbraw/zinc/43/67/31/569436731.db2.gz NKLSQYSMAAERFQ-UHFFFAOYSA-N 0 0 432.530 4.358 50 30 IIEARN C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2C1 ZINC000003260029 569443199 /nfs/dbraw/zinc/44/31/99/569443199.db2.gz SFPJQHVLFPETRJ-SFHVURJKSA-N 0 0 427.504 4.463 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCCN1C(=O)c2ccccc2C1=O ZINC000003275837 569443671 /nfs/dbraw/zinc/44/36/71/569443671.db2.gz QFNFHUGJJWYMNR-UHFFFAOYSA-N 0 0 428.469 4.162 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccncc1 ZINC000003348988 569447236 /nfs/dbraw/zinc/44/72/36/569447236.db2.gz IKWJWZWIFXALQO-UHFFFAOYSA-N 0 0 448.321 4.159 50 30 IIEARN CCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000003370551 569448415 /nfs/dbraw/zinc/44/84/15/569448415.db2.gz QNHBYBNMCXDERQ-ZDUSSCGKSA-N 0 0 426.929 4.451 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)c(C)c1 ZINC000003392143 569449331 /nfs/dbraw/zinc/44/93/31/569449331.db2.gz FHCYBUHMGWGBKW-QHCPKHFHSA-N 0 0 434.569 4.093 50 30 IIEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C#N)c1 ZINC000003430747 569450805 /nfs/dbraw/zinc/45/08/05/569450805.db2.gz BEFVZNZXSVSZBB-CQSZACIVSA-N 0 0 438.427 4.156 50 30 IIEARN CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000003671824 569456080 /nfs/dbraw/zinc/45/60/80/569456080.db2.gz XWWUVRJPKBGJEJ-IBGZPJMESA-N 0 0 445.507 4.285 50 30 IIEARN N#Cc1c(F)cccc1N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 ZINC000058537610 569456105 /nfs/dbraw/zinc/45/61/05/569456105.db2.gz XEZMESNKGUGDKD-UHFFFAOYSA-N 0 0 431.393 4.088 50 30 IIEARN C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000008753666 569473733 /nfs/dbraw/zinc/47/37/33/569473733.db2.gz MYNFMQDXAUVQNG-LLVKDONJSA-N 0 0 444.973 4.247 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008895361 569483831 /nfs/dbraw/zinc/48/38/31/569483831.db2.gz LKWXFPIQWLAPAX-QFIPXVFZSA-N 0 0 446.459 4.339 50 30 IIEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000008951640 569489963 /nfs/dbraw/zinc/48/99/63/569489963.db2.gz XKUOAXSQSMUAHA-YISMEOAQSA-N 0 0 448.953 4.196 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000009041970 569497620 /nfs/dbraw/zinc/49/76/20/569497620.db2.gz OILZEDGUVUMCQU-JXFKEZNVSA-N 0 0 427.884 4.106 50 30 IIEARN N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCCCC1 ZINC000009159758 569508659 /nfs/dbraw/zinc/50/86/59/569508659.db2.gz ONNLMSQZRDEVHS-MHWRWJLKSA-N 0 0 428.514 4.077 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009178145 569509764 /nfs/dbraw/zinc/50/97/64/569509764.db2.gz JTOBLCWEJUVQPH-QFIPXVFZSA-N 0 0 433.460 4.465 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C)C(=O)Nc3cccc(C#N)c3)cc2)cc1 ZINC000009220103 569512562 /nfs/dbraw/zinc/51/25/62/569512562.db2.gz ZZKDVGAPNJGLNF-QGZVFWFLSA-N 0 0 434.521 4.107 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)cc2)cc1 ZINC000009224182 569513117 /nfs/dbraw/zinc/51/31/17/569513117.db2.gz BNUZCMLTSUQDQW-QGZVFWFLSA-N 0 0 435.505 4.074 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009244217 569515008 /nfs/dbraw/zinc/51/50/08/569515008.db2.gz DJXMLLCVYPXUHY-JOCHJYFZSA-N 0 0 439.508 4.186 50 30 IIEARN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc(C#N)c2)c2c[nH]c3ccccc32)cc1 ZINC000009244381 569515051 /nfs/dbraw/zinc/51/50/51/569515051.db2.gz KFJZYRMHJMUJGL-HSZRJFAPSA-N 0 0 444.560 4.216 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(OC)c(OC)c1 ZINC000009262943 569517119 /nfs/dbraw/zinc/51/71/19/569517119.db2.gz OMUQMOXDPHMYCM-UHFFFAOYSA-N 0 0 428.489 4.018 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2o1 ZINC000009304140 569521125 /nfs/dbraw/zinc/52/11/25/569521125.db2.gz BOGHUAXVIYNDFU-LLVKDONJSA-N 0 0 426.527 4.157 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)cc1 ZINC000009361285 569525847 /nfs/dbraw/zinc/52/58/47/569525847.db2.gz KALVOHRFXYLPKQ-QFIPXVFZSA-N 0 0 439.508 4.042 50 30 IIEARN COc1cc(C(=O)Oc2cc3c(c(C)c2)C(=O)/C(=C/c2cccnc2)O3)cc(OC)c1OC ZINC000009409797 569531128 /nfs/dbraw/zinc/53/11/28/569531128.db2.gz FVTIYMWZZYZIKW-OCKHKDLRSA-N 0 0 447.443 4.251 50 30 IIEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)Cc2coc3cc(C)c(C)cc23)cc1 ZINC000009436476 569534870 /nfs/dbraw/zinc/53/48/70/569534870.db2.gz FDYIAQWRSKMZSM-UHFFFAOYSA-N 0 0 434.492 4.481 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000009461896 569537166 /nfs/dbraw/zinc/53/71/66/569537166.db2.gz OIFUCSSUPRRPCC-QFIPXVFZSA-N 0 0 430.460 4.272 50 30 IIEARN Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c12 ZINC000009500337 569541499 /nfs/dbraw/zinc/54/14/99/569541499.db2.gz BBMYBRKOAAVMPU-UHFFFAOYSA-N 0 0 446.488 4.363 50 30 IIEARN CCCCCCOc1ccc(OCCOc2ccc(/C=N/NC(N)=S)cc2OC)cc1 ZINC000009553923 569546813 /nfs/dbraw/zinc/54/68/13/569546813.db2.gz XOJPDSLWJHLNES-KOEQRZSOSA-N 0 0 445.585 4.279 50 30 IIEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(C#N)c2)c1 ZINC000009612736 569552903 /nfs/dbraw/zinc/55/29/03/569552903.db2.gz AXLURDSYGFZZQF-UHFFFAOYSA-N 0 0 435.505 4.034 50 30 IIEARN N#CCCN(C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl)c1ccc(F)cc1 ZINC000009642722 569555871 /nfs/dbraw/zinc/55/58/71/569555871.db2.gz BRQIIFVLAHEMSU-UHFFFAOYSA-N 0 0 430.650 4.285 50 30 IIEARN C[C@@H](Sc1nnnn1Cc1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009663149 569557211 /nfs/dbraw/zinc/55/72/11/569557211.db2.gz VYMHTPHKIMJGHL-CQSZACIVSA-N 0 0 438.582 4.043 50 30 IIEARN Cc1nc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C ZINC000009672518 569558805 /nfs/dbraw/zinc/55/88/05/569558805.db2.gz JCJPYMZZIYNIFP-HXUWFJFHSA-N 0 0 437.565 4.496 50 30 IIEARN COc1ccc(CNC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc1OC ZINC000009714494 569562754 /nfs/dbraw/zinc/56/27/54/569562754.db2.gz WIEVZDGMVBKKKJ-UHFFFAOYSA-N 0 0 446.532 4.093 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000009721128 569563400 /nfs/dbraw/zinc/56/34/00/569563400.db2.gz LAUSUFRNZIVASW-PDGQHHTCSA-N 0 0 441.505 4.261 50 30 IIEARN CCOC(=O)C1C(C)=Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(C#N)cc1 ZINC000009942248 569574018 /nfs/dbraw/zinc/57/40/18/569574018.db2.gz GVFUWKHNSCAISK-FQEVSTJZSA-N 0 0 431.521 4.294 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000009944578 569574101 /nfs/dbraw/zinc/57/41/01/569574101.db2.gz COIXHLNHEJUDII-JSGCOSHPSA-N 0 0 447.630 4.019 50 30 IIEARN Cc1ccnc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1 ZINC000010349695 569581456 /nfs/dbraw/zinc/58/14/56/569581456.db2.gz YRMUWFTVOSRFJG-MRXNPFEDSA-N 0 0 441.516 4.080 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccccc1OC ZINC000014075281 517339494 /nfs/dbraw/zinc/33/94/94/517339494.db2.gz BRRSBNNBNKDVAX-UHFFFAOYSA-N 0 0 427.530 4.156 50 30 IIEARN C#CCN(Cc1ccccc1Cl)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 ZINC000058156667 518260163 /nfs/dbraw/zinc/26/01/63/518260163.db2.gz JCCNKKPEDDHXKS-UHFFFAOYSA-N 0 0 439.968 4.422 50 30 IIEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O ZINC000012342659 518265204 /nfs/dbraw/zinc/26/52/04/518265204.db2.gz JPDPOOJQMOURJT-LDADJPATSA-N 0 0 426.881 4.027 50 30 IIEARN C#CCNC(=O)[C@@H](C)Sc1ncnc2cc(-c3ccc(Br)cc3)sc21 ZINC000027001854 518282261 /nfs/dbraw/zinc/28/22/61/518282261.db2.gz PYXNJBLNPJDGQH-LLVKDONJSA-N 0 0 432.368 4.351 50 30 IIEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346038 518309964 /nfs/dbraw/zinc/30/99/64/518309964.db2.gz FXGAODOZEQFFQP-JOCHJYFZSA-N 0 0 449.526 4.087 50 30 IIEARN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br ZINC000008816297 518320050 /nfs/dbraw/zinc/32/00/50/518320050.db2.gz KSODQUROUYWIHA-GZTJUZNOSA-N 0 0 445.700 4.207 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(C)s2)c1 ZINC000012649410 518451490 /nfs/dbraw/zinc/45/14/90/518451490.db2.gz WCFAUVHSAZFQIK-UCQKPKSFSA-N 0 0 431.514 4.150 50 30 IIEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025753 518739098 /nfs/dbraw/zinc/73/90/98/518739098.db2.gz BQUSZMNLRSCOEQ-INIZCTEOSA-N 0 0 430.932 4.464 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)CC(C)C ZINC000036121794 518748776 /nfs/dbraw/zinc/74/87/76/518748776.db2.gz DPXMLRMDLXNFFM-NRFANRHFSA-N 0 0 444.572 4.453 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)C1CCCC1 ZINC000036119746 518753597 /nfs/dbraw/zinc/75/35/97/518753597.db2.gz VKXZDVRKPVJYMV-JOCHJYFZSA-N 0 0 438.593 4.458 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)C(C)C ZINC000036121262 518754198 /nfs/dbraw/zinc/75/41/98/518754198.db2.gz JRIRLLVOXBLEGN-HXUWFJFHSA-N 0 0 430.545 4.063 50 30 IIEARN C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1CN(C)Cc1ccccc1 ZINC000035991800 518840549 /nfs/dbraw/zinc/84/05/49/518840549.db2.gz VYMLFTAWXQTYFQ-XMMPIXPASA-N 0 0 433.552 4.197 50 30 IIEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834599 518855824 /nfs/dbraw/zinc/85/58/24/518855824.db2.gz PIMNEUGFRFBHJO-HXUWFJFHSA-N 0 0 445.416 4.393 50 30 IIEARN C=CCN1C2=C(C(=O)N(CC3CC3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035843497 518856293 /nfs/dbraw/zinc/85/62/93/518856293.db2.gz CIXKEOTZUZFAEC-XMMPIXPASA-N 0 0 429.520 4.024 50 30 IIEARN C=CCNC(=O)COc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2 ZINC000037281848 518895938 /nfs/dbraw/zinc/89/59/38/518895938.db2.gz QBWSRZPZEKDREO-MHZLTWQESA-N 0 0 440.543 4.464 50 30 IIEARN C=CCNC(=O)N1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3F)c2C1 ZINC000034757287 518904758 /nfs/dbraw/zinc/90/47/58/518904758.db2.gz IZKQCKNXITXSPL-UHFFFAOYSA-N 0 0 443.498 4.037 50 30 IIEARN C=CCO[C@@H]1CO[C@@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@H](c2ccccc2)OC[C@@H]1OCC=C ZINC000299803749 518998045 /nfs/dbraw/zinc/99/80/45/518998045.db2.gz AOCWPOYVQKDAED-WQFLLUORSA-N 0 0 438.520 4.357 50 30 IIEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1 ZINC000015670321 519048808 /nfs/dbraw/zinc/04/88/08/519048808.db2.gz UQMJXSWXDKVLJX-HXUWFJFHSA-N 0 0 438.491 4.072 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313299 519060526 /nfs/dbraw/zinc/06/05/26/519060526.db2.gz ZDRPBMQYPQSMAS-MOBKVPTQSA-N 0 0 430.460 4.483 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc(Cl)nc1 ZINC000012390006 519167138 /nfs/dbraw/zinc/16/71/38/519167138.db2.gz WMBVLRCFWYUZSX-UHFFFAOYSA-N 0 0 429.929 4.424 50 30 IIEARN C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1 ZINC000009306123 519181950 /nfs/dbraw/zinc/18/19/50/519181950.db2.gz LWAHRIJIOVPZPP-UHFFFAOYSA-N 0 0 428.945 4.348 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 ZINC000072191692 519192468 /nfs/dbraw/zinc/19/24/68/519192468.db2.gz NMCKKDZBPKALQN-OAHLLOKOSA-N 0 0 443.598 4.256 50 30 IIEARN C=CCn1c(SCC(=O)N(C)CCOc2ccc(Cl)cc2)nnc1-c1ccoc1C ZINC000012998797 519198888 /nfs/dbraw/zinc/19/88/88/519198888.db2.gz PYRAYSKUUZEYAK-UHFFFAOYSA-N 0 0 446.960 4.315 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc(Cl)cc1 ZINC000009302871 519226807 /nfs/dbraw/zinc/22/68/07/519226807.db2.gz KVAPDFNOJJBLOA-UHFFFAOYSA-N 0 0 434.978 4.319 50 30 IIEARN C=CCn1c(SCc2nc(=O)c3c4c(sc3[nH]2)CCC4)nnc1-c1ccoc1C ZINC000013145463 519248582 /nfs/dbraw/zinc/24/85/82/519248582.db2.gz YADKFLPBUAUWKO-UHFFFAOYSA-N 0 0 425.539 4.112 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)N(C(C)C)C(C)C)nnc1[C@@H]1COc2ccccc2O1 ZINC000021603092 519250347 /nfs/dbraw/zinc/25/03/47/519250347.db2.gz CYIHPQXBYLHWLY-LPHOPBHVSA-N 0 0 430.574 4.103 50 30 IIEARN CCCCCCCCCCCCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000059260659 520009832 /nfs/dbraw/zinc/00/98/32/520009832.db2.gz RXLSFDMXVKXKLR-VRRLNDPFSA-N 0 0 441.609 4.420 50 30 biogenic IIEARN CCCCCCCCCCCCn1c(S[C@@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100692700 520016341 /nfs/dbraw/zinc/01/63/41/520016341.db2.gz LEKZTSVLDUVVNV-KRWDZBQOSA-N 0 0 436.622 4.414 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O ZINC000097954435 520049073 /nfs/dbraw/zinc/04/90/73/520049073.db2.gz HAOYCGBTGHOHOG-LJQANCHMSA-N 0 0 437.588 4.353 50 30 IIEARN CCCCCCCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000097944126 520049927 /nfs/dbraw/zinc/04/99/27/520049927.db2.gz COBGNFYCVREHPC-CGUVIMJZSA-N 0 0 436.560 4.285 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccncc1 ZINC000020595361 520209433 /nfs/dbraw/zinc/20/94/33/520209433.db2.gz DBNJYQVHSZBJRV-YADARESESA-N 0 0 432.520 4.405 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000010325887 520257119 /nfs/dbraw/zinc/25/71/19/520257119.db2.gz WONKBWRCBBWQLZ-LJQANCHMSA-N 0 0 430.464 4.274 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccs4)nc3c1[C@@H]2c1cccnc1 ZINC000009433914 520270509 /nfs/dbraw/zinc/27/05/09/520270509.db2.gz MXWPDGCDFLHYAJ-QGZVFWFLSA-N 0 0 429.505 4.415 50 30 IIEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020610826 520417679 /nfs/dbraw/zinc/41/76/79/520417679.db2.gz HARVLEMMZDHHDO-UUYOSTAYSA-N 0 0 427.497 4.266 50 30 biogenic IIEARN CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CS1 ZINC000020828840 520574279 /nfs/dbraw/zinc/57/42/79/520574279.db2.gz KVZBKLYWWRKFFX-UHFFFAOYSA-N 0 0 439.606 4.333 50 30 IIEARN CCCCN1c2ccc(Br)cc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000021342714 520599312 /nfs/dbraw/zinc/59/93/12/520599312.db2.gz AFEFWJLNMABZBO-XBFAEUMISA-N 0 0 428.326 4.456 50 30 IIEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2csc(-c3ccccn3)n2)cc1 ZINC000040139705 520789922 /nfs/dbraw/zinc/78/99/22/520789922.db2.gz XJSITXGOUANHAN-JLHYYAGUSA-N 0 0 427.551 4.132 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 ZINC000000844234 520823646 /nfs/dbraw/zinc/82/36/46/520823646.db2.gz PXTBMQHHNHQJBP-HSZRJFAPSA-N 0 0 432.476 4.349 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000035824060 520825373 /nfs/dbraw/zinc/82/53/73/520825373.db2.gz BIFSILTYBYLFQP-KXNSMUHISA-N 0 0 439.533 4.425 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1C ZINC000013131041 520858959 /nfs/dbraw/zinc/85/89/59/520858959.db2.gz PLVZTTYANIEOSI-QFIPXVFZSA-N 0 0 438.524 4.184 50 30 IIEARN CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OC)cc3)CC(=O)N2CC)cc1 ZINC000013424084 520861310 /nfs/dbraw/zinc/86/13/10/520861310.db2.gz FIEUZYGMXWDKMB-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)cc1 ZINC000012411880 521102429 /nfs/dbraw/zinc/10/24/29/521102429.db2.gz DKOVEWBVKAMIDN-PYGAFPFSSA-N 0 0 444.944 4.079 50 30 IIEARN CCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(OC)cc4)nn32)cc1OC ZINC000012948479 521269900 /nfs/dbraw/zinc/26/99/00/521269900.db2.gz ZYOQTQKSTDREAO-QHCPKHFHSA-N 0 0 446.507 4.383 50 30 IIEARN CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000020486714 521493955 /nfs/dbraw/zinc/49/39/55/521493955.db2.gz XLIIUUBKODVQDV-UHFFFAOYSA-N 0 0 436.946 4.351 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCc1c(C)nn(CC)c1C ZINC000032972078 521514374 /nfs/dbraw/zinc/51/43/74/521514374.db2.gz XEKMTYRXWDZXCO-UHFFFAOYSA-N 0 0 437.519 4.456 50 30 IIEARN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)C(C(=O)OC)=C1C ZINC000035712426 521701268 /nfs/dbraw/zinc/70/12/68/521701268.db2.gz DUFSWPPXYSICFK-NRFANRHFSA-N 0 0 447.495 4.126 50 30 IIEARN COc1c2c(cc3c1C=C(C(=O)c1ccc(NC(=O)C4CCCC4)cc1)N(C)CC3)OCO2 ZINC000049543378 521885874 /nfs/dbraw/zinc/88/58/74/521885874.db2.gz ASONAILTUKNPBR-UHFFFAOYSA-N 0 0 448.519 4.264 50 30 biogenic IIEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@H+](C)Cc3ccccc3)C2=O)cc1 ZINC000020503959 521937585 /nfs/dbraw/zinc/93/75/85/521937585.db2.gz YIQNZDSHGYTSMT-UCQKPKSFSA-N 0 0 429.472 4.427 50 30 IIEARN COc1cc(/C=C\C(=O)Nc2cc(C(F)(F)F)ccc2NC(C)=O)ccc1OCC#N ZINC000096134003 521979677 /nfs/dbraw/zinc/97/96/77/521979677.db2.gz IVWOFEDWEZEFIB-YWEYNIOJSA-N 0 0 433.386 4.227 50 30 IIEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 ZINC000020589282 522010132 /nfs/dbraw/zinc/01/01/32/522010132.db2.gz IGVJVLUENUGMHX-GHTZIAJQSA-N 0 0 433.533 4.024 50 30 IIEARN COc1cc(OC)cc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)c1 ZINC000032984326 522862380 /nfs/dbraw/zinc/86/23/80/522862380.db2.gz HNQZXVLJRSDCEZ-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O ZINC000009559976 522959308 /nfs/dbraw/zinc/95/93/08/522959308.db2.gz PCDHBLFDPARJFZ-NWDGAFQWSA-N 0 0 448.338 4.229 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4Br)CC3=O)n2)cc1 ZINC000009422643 523162396 /nfs/dbraw/zinc/16/23/96/523162396.db2.gz XZAPPPPANBOBLD-UHFFFAOYSA-N 0 0 442.338 4.298 50 30 IIEARN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccccc1Cl ZINC000002726972 523444179 /nfs/dbraw/zinc/44/41/79/523444179.db2.gz WYCKBLFGZBKSRC-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)OC(C)C)ccc2C1=O ZINC000011869815 523489627 /nfs/dbraw/zinc/48/96/27/523489627.db2.gz DYBSJXDEOFIQIA-OCKHKDLRSA-N 0 0 447.281 4.404 50 30 IIEARN COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1ccccc1 ZINC000013597974 523492222 /nfs/dbraw/zinc/49/22/22/523492222.db2.gz GPZUKTKRRWKKHB-CSMPYOBQSA-N 0 0 432.343 4.312 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(C)c2)c1C ZINC000032971586 523639556 /nfs/dbraw/zinc/63/95/56/523639556.db2.gz HLZPKWRCYHCOQO-UHFFFAOYSA-N 0 0 432.572 4.292 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013687026 523698313 /nfs/dbraw/zinc/69/83/13/523698313.db2.gz VYXFOPUVZOZUMW-VUDXFGETSA-N 0 0 435.471 4.016 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1ccccc1 ZINC000012417126 523699092 /nfs/dbraw/zinc/69/90/92/523699092.db2.gz DVXLMZBLBCHPBJ-BHQWEUPHSA-N 0 0 439.871 4.445 50 30 IIEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000035941553 524063571 /nfs/dbraw/zinc/06/35/71/524063571.db2.gz BRMWQJFCEFENML-BBTUJRGHSA-N 0 0 443.551 4.044 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000013692660 524170461 /nfs/dbraw/zinc/17/04/61/524170461.db2.gz SOZTYLMJSBZWGI-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN Cc1cc(C)cc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)c1 ZINC000012734675 524407127 /nfs/dbraw/zinc/40/71/27/524407127.db2.gz DHMFVFKBIMKJMH-UHFFFAOYSA-N 0 0 437.503 4.131 50 30 IIEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNCc3ccc(F)cc3)S2(=O)=O)c1 ZINC000020132873 524410216 /nfs/dbraw/zinc/41/02/16/524410216.db2.gz RCGYRDOTUMLPTO-HZHRSRAPSA-N 0 0 436.508 4.298 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000013319781 524911385 /nfs/dbraw/zinc/91/13/85/524911385.db2.gz BQPIGLWFBMNAQX-QHCPKHFHSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009348156 525229212 /nfs/dbraw/zinc/22/92/12/525229212.db2.gz DFPUZKGIKMECOD-HOYKHHGWSA-N 0 0 430.508 4.328 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1OC ZINC000064874216 525394224 /nfs/dbraw/zinc/39/42/24/525394224.db2.gz PONUUIQBXAWYTF-QHCPKHFHSA-N 0 0 444.491 4.175 50 30 IIEARN COc1ccc([C@H]2c3c4nc(COc5ccccc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000009348317 525440106 /nfs/dbraw/zinc/44/01/06/525440106.db2.gz FXEMHYNCBKNXCH-JOCHJYFZSA-N 0 0 442.475 4.099 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccc(Br)cc3)o2)cc1 ZINC000008455702 525515925 /nfs/dbraw/zinc/51/59/25/525515925.db2.gz ZURBFAZMOUQOHD-MTJSOVHGSA-N 0 0 449.326 4.242 50 30 IIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1C#N ZINC000012925200 525685657 /nfs/dbraw/zinc/68/56/57/525685657.db2.gz GJZGBWYUMZPTHY-UHFFFAOYSA-N 0 0 433.493 4.399 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(O)c3)CC(=O)O4)C2=O)c1OC ZINC000218029344 525769063 /nfs/dbraw/zinc/76/90/63/525769063.db2.gz ILVSDUBGZXQDAA-UMUMUWHJSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000009437316 525791060 /nfs/dbraw/zinc/79/10/60/525791060.db2.gz UYPQIHWRJDZEPK-JOCHJYFZSA-N 0 0 431.444 4.138 50 30 IIEARN C[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009668840 526015544 /nfs/dbraw/zinc/01/55/44/526015544.db2.gz PNSCXGFFWFHMRE-GFCCVEGCSA-N 0 0 448.577 4.448 50 30 IIEARN O=C(CC(c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035362464 526324132 /nfs/dbraw/zinc/32/41/32/526324132.db2.gz VFKRYEUJVWVYMZ-UHFFFAOYSA-N 0 0 447.560 4.318 50 30 IIEARN O=C(OCCc1c[nH]nc1C(F)(F)F)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F ZINC000040157150 526419452 /nfs/dbraw/zinc/41/94/52/526419452.db2.gz HWODDKNHQMQAJU-UHFFFAOYSA-N 0 0 436.287 4.172 50 30 IIEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O)c1ccc2c(c1)OCO2 ZINC000001892370 526443358 /nfs/dbraw/zinc/44/33/58/526443358.db2.gz OHOSIWVNYSFAMR-NKVSQWTQSA-N 0 0 431.356 4.159 50 30 IIEARN O=C(On1c(=O)c2ccccc2nc1-c1ccc(Br)cc1)c1ccc(F)cc1 ZINC000027528452 526448505 /nfs/dbraw/zinc/44/85/05/526448505.db2.gz MMDAUCGQYQRATB-UHFFFAOYSA-N 0 0 439.240 4.234 50 30 IIEARN N#CCCN(C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1 ZINC000012795505 526452063 /nfs/dbraw/zinc/45/20/63/526452063.db2.gz JLZJJRWEIHNXCL-UHFFFAOYSA-N 0 0 446.557 4.486 50 30 IIEARN N#CCCNC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccccc1 ZINC000069818716 526462336 /nfs/dbraw/zinc/46/23/36/526462336.db2.gz GQVAUAHOULIINJ-MNDPQUGUSA-N 0 0 425.488 4.298 50 30 IIEARN N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000095953612 526463064 /nfs/dbraw/zinc/46/30/64/526463064.db2.gz OSOLAVOQZSAEHZ-UHFFFAOYSA-N 0 0 441.534 4.016 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccco1 ZINC000020813241 526527333 /nfs/dbraw/zinc/52/73/33/526527333.db2.gz WCHYVRLNWJXINO-UHFFFAOYSA-N 0 0 439.294 4.405 50 30 IIEARN N#Cc1c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2c1CCCC2 ZINC000035535146 526529277 /nfs/dbraw/zinc/52/92/77/526529277.db2.gz XCVGZEVRBBODII-UHFFFAOYSA-N 0 0 448.514 4.278 50 30 IIEARN O=C1CN(/N=C/Cc2ccccc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccccc3)N12 ZINC000012662746 527000257 /nfs/dbraw/zinc/00/02/57/527000257.db2.gz SFFBZQJOKBUFFV-LHWXIHAWSA-N 0 0 448.526 4.081 50 30 biogenic IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCCO2)[C@H](c1ccc(O)cc1)CC(=O)O3 ZINC000263586113 527124409 /nfs/dbraw/zinc/12/44/09/527124409.db2.gz QKQZUNJZOQODTH-AIRTYWKNSA-N 0 0 442.423 4.221 50 30 biogenic IIEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1 ZINC000002193814 527428869 /nfs/dbraw/zinc/42/88/69/527428869.db2.gz IUBMFWMVMFZJSO-UVHMKAGCSA-N 0 0 441.882 4.350 50 30 IIEARN O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1)CCCC3 ZINC000016183527 527460342 /nfs/dbraw/zinc/46/03/42/527460342.db2.gz ZWTXEDKRJOUIPU-ZMOGYAJESA-N 0 0 437.525 4.118 50 30 IIEARN O=C(C=CNc1ccccc1NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000000857726 527598121 /nfs/dbraw/zinc/59/81/21/527598121.db2.gz WCMZYVSTHZJYIQ-OUKQBFOZSA-N 0 0 436.489 4.166 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000096101653 527672197 /nfs/dbraw/zinc/67/21/97/527672197.db2.gz LLWLYQJNTYUGNZ-FQEVSTJZSA-N 0 0 439.874 4.344 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC ZINC000000716181 555548607 /nfs/dbraw/zinc/54/86/07/555548607.db2.gz DZUGVUQTGQNFII-HNNXBMFYSA-N 0 0 440.323 4.492 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(C)s1 ZINC000000792592 555557307 /nfs/dbraw/zinc/55/73/07/555557307.db2.gz HKLDODQGCIUDNU-HNNXBMFYSA-N 0 0 440.359 4.309 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OCc2ccccc2)c1 ZINC000000969323 555591174 /nfs/dbraw/zinc/59/11/74/555591174.db2.gz FSEKZYLUVPACJP-DEOSSOPVSA-N 0 0 433.504 4.415 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000000996293 555598675 /nfs/dbraw/zinc/59/86/75/555598675.db2.gz XHLFUYKINXKJKE-DEOSSOPVSA-N 0 0 431.488 4.169 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)c(F)c1 ZINC000000996973 555598972 /nfs/dbraw/zinc/59/89/72/555598972.db2.gz IURVFGUBAOPXJT-OAHLLOKOSA-N 0 0 438.293 4.079 50 30 IIEARN COC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NOC(=O)Nc1ccc(Cl)cc1 ZINC000001031951 555606200 /nfs/dbraw/zinc/60/62/00/555606200.db2.gz LZZYJYYLAUSNQG-YSURURNPSA-N 0 0 434.786 4.173 50 30 IIEARN Cc1ccc(C(=O)Oc2ccc([C@H]3C4C(=O)CC(C)(C)CC4=Nc4ncnn43)cc2)cc1 ZINC000001108654 555630212 /nfs/dbraw/zinc/63/02/12/555630212.db2.gz QVLDFZGQHOSFJK-QFIPXVFZSA-N 0 0 428.492 4.464 50 30 IIEARN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1O ZINC000001408519 555693939 /nfs/dbraw/zinc/69/39/39/555693939.db2.gz UDDFVNNAGHNSPZ-UHFFFAOYSA-N 0 0 432.314 4.254 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002055331 555730551 /nfs/dbraw/zinc/73/05/51/555730551.db2.gz ATFUMQGFGILGDI-HXUWFJFHSA-N 0 0 441.524 4.046 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002069341 555734264 /nfs/dbraw/zinc/73/42/64/555734264.db2.gz ALWZVTRHYVZHAU-OAQYLSRUSA-N 0 0 443.540 4.270 50 30 IIEARN CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002100246 555742366 /nfs/dbraw/zinc/74/23/66/555742366.db2.gz NMUOCMHRTRQPTH-UHFFFAOYSA-N 0 0 427.276 4.470 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000002771864 555816085 /nfs/dbraw/zinc/81/60/85/555816085.db2.gz PNUDQASUCJYSEU-NYHFZMIOSA-N 0 0 441.524 4.438 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000002806035 555826652 /nfs/dbraw/zinc/82/66/52/555826652.db2.gz VOTXLMNWDPEISZ-SZNDQCEHSA-N 0 0 429.563 4.361 50 30 IIEARN CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc(Br)c1OC(C)=O ZINC000002874007 555851122 /nfs/dbraw/zinc/85/11/22/555851122.db2.gz JIYJUGVCAUNVTI-GHXNOFRVSA-N 0 0 430.345 4.497 50 30 IIEARN Cc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1 ZINC000003646472 555943727 /nfs/dbraw/zinc/94/37/27/555943727.db2.gz LDRJDSAOZLSKNI-OAQYLSRUSA-N 0 0 447.494 4.058 50 30 IIEARN CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1 ZINC000004846007 556014945 /nfs/dbraw/zinc/01/49/45/556014945.db2.gz QFRCGTMZTZZKIR-OAQYLSRUSA-N 0 0 427.497 4.382 50 30 IIEARN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000006196141 556080259 /nfs/dbraw/zinc/08/02/59/556080259.db2.gz ZTPONMCAKUQCHH-JOCHJYFZSA-N 0 0 431.488 4.392 50 30 IIEARN C=CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OCC)cc3)NC2=O)cc1OC ZINC000008399827 556165622 /nfs/dbraw/zinc/16/56/22/556165622.db2.gz BYCDJZLBDZLZOT-XSFVSMFZSA-N 0 0 438.505 4.328 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008740604 556206276 /nfs/dbraw/zinc/20/62/76/556206276.db2.gz XMOFZXZVSBXBKJ-HXUWFJFHSA-N 0 0 437.521 4.012 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008836370 556226046 /nfs/dbraw/zinc/22/60/46/556226046.db2.gz ULWGUWGOWDXLJD-OAQYLSRUSA-N 0 0 432.501 4.486 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1cccnc1 ZINC000008994786 556239549 /nfs/dbraw/zinc/23/95/49/556239549.db2.gz NVVBPUMWABIXIW-NRFANRHFSA-N 0 0 437.503 4.278 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000009046377 556242857 /nfs/dbraw/zinc/24/28/57/556242857.db2.gz HJNKYIQMVNFYCC-NRFANRHFSA-N 0 0 449.532 4.178 50 30 IIEARN CCOc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)ccc1OCC#N ZINC000009232463 556261670 /nfs/dbraw/zinc/26/16/70/556261670.db2.gz CGMUONFVBFKORF-CPNJWEJPSA-N 0 0 426.519 4.402 50 30 IIEARN CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC#N)c(OC)c3)SC2=S)cc1 ZINC000009232344 556261686 /nfs/dbraw/zinc/26/16/86/556261686.db2.gz XFZPPMPTECHCKK-CPNJWEJPSA-N 0 0 426.519 4.402 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009271132 556271028 /nfs/dbraw/zinc/27/10/28/556271028.db2.gz QBSQWIULMFXTEX-GOSISDBHSA-N 0 0 436.291 4.227 50 30 IIEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1C ZINC000009272404 556271429 /nfs/dbraw/zinc/27/14/29/556271429.db2.gz PRCSEPZIYHKLSE-QFIPXVFZSA-N 0 0 439.508 4.104 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009311925 556280266 /nfs/dbraw/zinc/28/02/66/556280266.db2.gz OFZDXJZFPFONNF-WNSKOXEYSA-N 0 0 445.471 4.390 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000009360736 556285686 /nfs/dbraw/zinc/28/56/86/556285686.db2.gz GTNFXMMABDCVSA-HSZRJFAPSA-N 0 0 443.503 4.290 50 30 IIEARN COc1ccc(CNC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2C)cc1 ZINC000009483220 556294305 /nfs/dbraw/zinc/29/43/05/556294305.db2.gz WJBZKVBZWOPEMK-KRWDZBQOSA-N 0 0 433.552 4.275 50 30 IIEARN CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559991 556299180 /nfs/dbraw/zinc/29/91/80/556299180.db2.gz JAKIEAKVFRAYLL-UWJYYQICSA-N 0 0 435.520 4.497 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000013801530 556310509 /nfs/dbraw/zinc/31/05/09/556310509.db2.gz MCMDLJITHOPZIG-XMMPIXPASA-N 0 0 448.563 4.029 50 30 IIEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(CCc2ccc(OC)cc2)C1=O ZINC000009850518 556313804 /nfs/dbraw/zinc/31/38/04/556313804.db2.gz URUNOUZSRAMTEF-NVEQVSHNSA-N 0 0 448.903 4.350 50 30 IIEARN COc1ccc(N2C(=O)[C@@H](C)S/C2=N\S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000013843617 556318274 /nfs/dbraw/zinc/31/82/74/556318274.db2.gz KAMSXCUDWKCLMN-NAJQJYEQSA-N 0 0 426.519 4.062 50 30 IIEARN CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)cc(Br)c1O ZINC000013880843 556325948 /nfs/dbraw/zinc/32/59/48/556325948.db2.gz UETSWBJJUDBBAF-MHWRWJLKSA-N 0 0 449.326 4.454 50 30 IIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)COC(=O)c2ccc3ncccc3c2)c1C#N ZINC000072274824 556454703 /nfs/dbraw/zinc/45/47/03/556454703.db2.gz YRXBYKBJUZMHFF-UHFFFAOYSA-N 0 0 438.487 4.369 50 30 IIEARN CCOC(=O)[C@@H]1CC(N=Nc2ccccc2)[C@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000015218648 556511806 /nfs/dbraw/zinc/51/18/06/556511806.db2.gz LUZLKCUFEJJPFR-LPCYTTHXSA-N 0 0 436.512 4.075 50 30 IIEARN C#CCOc1c(Cl)cc(CNC2(c3noc(CN(CC)CC)n3)CCCC2)cc1OC ZINC000072302071 556526502 /nfs/dbraw/zinc/52/65/02/556526502.db2.gz RYKNWQRQRFDDPM-UHFFFAOYSA-N 0 0 446.979 4.145 50 30 IIEARN C[C@H](c1ccc([S@@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311054 556577335 /nfs/dbraw/zinc/57/73/35/556577335.db2.gz LCAMPDVOAOYIBZ-HOLBHBGLSA-N 0 0 429.611 4.258 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2cc(C)ccc2OC)c1C ZINC000032972107 556590039 /nfs/dbraw/zinc/59/00/39/556590039.db2.gz QRKUVRWSGOMQBY-UHFFFAOYSA-N 0 0 437.519 4.374 50 30 IIEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2c(C)nn(C)c2C)cc1OC ZINC000032972410 556590541 /nfs/dbraw/zinc/59/05/41/556590541.db2.gz CNBDPPQOJXMPCN-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1c(C)nn(C)c1C ZINC000032972408 556590588 /nfs/dbraw/zinc/59/05/88/556590588.db2.gz PHAYKAPZYDSKHI-UHFFFAOYSA-N 0 0 433.556 4.369 50 30 IIEARN CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000016212819 556590906 /nfs/dbraw/zinc/59/09/06/556590906.db2.gz ZNNVQATYOBZSLS-QFIPXVFZSA-N 0 0 439.508 4.099 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000016732418 556631867 /nfs/dbraw/zinc/63/18/67/556631867.db2.gz HFWSAIXKTRYCIK-PGRDOPGGSA-N 0 0 437.467 4.148 50 30 IIEARN CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741876 556635716 /nfs/dbraw/zinc/63/57/16/556635716.db2.gz DZMOOZZXYCKMSJ-VYENPZKTSA-N 0 0 434.473 4.430 50 30 IIEARN CCCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1 ZINC000016805666 556643682 /nfs/dbraw/zinc/64/36/82/556643682.db2.gz GRJZCJLZOZWRKB-JOCHJYFZSA-N 0 0 449.507 4.324 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccoc2C)c1 ZINC000017097724 556662341 /nfs/dbraw/zinc/66/23/41/556662341.db2.gz QJHFHXMALVKGGP-QRVIBDJDSA-N 0 0 431.901 4.196 50 30 IIEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017113608 556668134 /nfs/dbraw/zinc/66/81/34/556668134.db2.gz HMUZBMWLXXEOOR-INIZCTEOSA-N 0 0 440.525 4.379 50 30 IIEARN COc1cc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000018024481 556681489 /nfs/dbraw/zinc/68/14/89/556681489.db2.gz WXILBAYRUZTJSO-OAHLLOKOSA-N 0 0 443.525 4.071 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000018169349 556685515 /nfs/dbraw/zinc/68/55/15/556685515.db2.gz DDWXSHHHQQPNTA-QHCPKHFHSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000019638509 556836360 /nfs/dbraw/zinc/83/63/60/556836360.db2.gz FEZMOVFHKBVVPK-FQEVSTJZSA-N 0 0 443.540 4.268 50 30 IIEARN CCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[C@H](C)c1ccc(C#N)cc1 ZINC000062580741 556836435 /nfs/dbraw/zinc/83/64/35/556836435.db2.gz IZIMUOVRMJWUAL-LJQANCHMSA-N 0 0 439.581 4.265 50 30 IIEARN Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022997828 556838523 /nfs/dbraw/zinc/83/85/23/556838523.db2.gz TVUWXQUDACFEJV-UHFFFAOYSA-N 0 0 434.565 4.154 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019867176 556934686 /nfs/dbraw/zinc/93/46/86/556934686.db2.gz CEJHTXBETMKFLD-XDHUDOTRSA-N 0 0 433.504 4.238 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2ccccc2c1 ZINC000020029024 556968128 /nfs/dbraw/zinc/96/81/28/556968128.db2.gz YYTLTLVUENNVMP-UPNLOYSTSA-N 0 0 433.504 4.016 50 30 IIEARN CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000020218499 556999526 /nfs/dbraw/zinc/99/95/26/556999526.db2.gz PREYRGJHMBHTNF-BQYQJAHWSA-N 0 0 438.881 4.338 50 30 IIEARN Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2cc(-c3ccccc3)sc2c1=O ZINC000023127043 557011582 /nfs/dbraw/zinc/01/15/82/557011582.db2.gz VKICFZOSBVPIOM-UHFFFAOYSA-N 0 0 432.530 4.264 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1ccc(C)cc1)N1CCN(c2ccccc2)CC1 ZINC000032946205 557030435 /nfs/dbraw/zinc/03/04/35/557030435.db2.gz RJTBBCQJWCTIBY-UHFFFAOYSA-N 0 0 428.536 4.434 50 30 IIEARN Cc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Br)cc2)cc1C ZINC000046129401 557039296 /nfs/dbraw/zinc/03/92/96/557039296.db2.gz BDKYXZQPYQNWQR-IBGZPJMESA-N 0 0 430.346 4.443 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Cl)c2C)ccc1C ZINC000046129998 557039689 /nfs/dbraw/zinc/03/96/89/557039689.db2.gz MPNUTASWZDFTCW-GOSISDBHSA-N 0 0 442.947 4.292 50 30 IIEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000017268860 557048033 /nfs/dbraw/zinc/04/80/33/557048033.db2.gz GWGZCTVLGJUKTE-ZBEGNZNMSA-N 0 0 426.498 4.133 50 30 IIEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)cc1O ZINC000033321149 557106072 /nfs/dbraw/zinc/10/60/72/557106072.db2.gz NOMOXJQEHMDEST-IQMFZBJNSA-N 0 0 448.475 4.370 50 30 IIEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(CC)s2)C1=O ZINC000000660109 557130606 /nfs/dbraw/zinc/13/06/06/557130606.db2.gz LCJQNXHCPKFVDE-ATVHPVEESA-N 0 0 427.547 4.480 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000091323631 557141394 /nfs/dbraw/zinc/14/13/94/557141394.db2.gz GYIBKHZPQXQFPJ-FQEVSTJZSA-N 0 0 439.874 4.344 50 30 IIEARN CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)cc(C(F)(F)F)c3C#N)C2=O)cc1 ZINC000000778143 557173632 /nfs/dbraw/zinc/17/36/32/557173632.db2.gz KALMXZXABYXUOH-MRXNPFEDSA-N 0 0 435.427 4.103 50 30 IIEARN O=S(=O)(N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1 ZINC000003178673 557190635 /nfs/dbraw/zinc/19/06/35/557190635.db2.gz XXYUQULSKOHUAE-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)/C=C/c1ccccc1Cl ZINC000100874529 557196807 /nfs/dbraw/zinc/19/68/07/557196807.db2.gz VUAHCQUGOWWHQP-VPRJXVDDSA-N 0 0 432.954 4.086 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1F ZINC000026458986 557241710 /nfs/dbraw/zinc/24/17/10/557241710.db2.gz OZCMUYIOVXOREG-FQEVSTJZSA-N 0 0 425.387 4.345 50 30 IIEARN N#Cc1cccc(NC(=O)NC[C@@H]2CCC[C@H](CNC(=O)Nc3cccc(C#N)c3)C2)c1 ZINC000018167944 557245296 /nfs/dbraw/zinc/24/52/96/557245296.db2.gz GNBAPSOFABTQMN-BGYRXZFFSA-N 0 0 430.512 4.180 50 30 IIEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1 ZINC000018195716 557247927 /nfs/dbraw/zinc/24/79/27/557247927.db2.gz OTAOQZFYBOAZTB-SFHVURJKSA-N 0 0 436.309 4.493 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2ccc(C)s2)cc1OC ZINC000018200519 557248979 /nfs/dbraw/zinc/24/89/79/557248979.db2.gz HFNCOBYXLHFOAT-RNODOKPDSA-N 0 0 437.521 4.461 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)c(OC)c1 ZINC000018198818 557250769 /nfs/dbraw/zinc/25/07/69/557250769.db2.gz JESFAYUCUBODLN-OAQYLSRUSA-N 0 0 449.536 4.005 50 30 IIEARN COc1ccc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)c1 ZINC000018198822 557250781 /nfs/dbraw/zinc/25/07/81/557250781.db2.gz ITPCSFGEFYGZIN-OAQYLSRUSA-N 0 0 449.536 4.005 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000101287962 557268254 /nfs/dbraw/zinc/26/82/54/557268254.db2.gz XGUWREFFNAVGKZ-ZHHPLPSFSA-N 0 0 426.472 4.268 50 30 IIEARN COc1cc(C(=O)C=CNc2ccc(I)cc2)cc(OC)c1OC ZINC000101421304 557285119 /nfs/dbraw/zinc/28/51/19/557285119.db2.gz ALVAZBSDNXMCRN-HJWRWDBZSA-N 0 0 439.249 4.126 50 30 IIEARN C=CCN(C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O)c1nc2c(s1)CCCC2 ZINC000023325517 557304769 /nfs/dbraw/zinc/30/47/69/557304769.db2.gz SNUOAHORIQLCQG-UHFFFAOYSA-N 0 0 440.956 4.362 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102369058 557318415 /nfs/dbraw/zinc/31/84/15/557318415.db2.gz DSIUMCIWEABZPI-ZHHPLPSFSA-N 0 0 428.488 4.491 50 30 IIEARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1SCc1ccc(C#N)cc1 ZINC000024975567 557339977 /nfs/dbraw/zinc/33/99/77/557339977.db2.gz WNYUFYWHEDQTGT-UHFFFAOYSA-N 0 0 440.528 4.359 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102510458 557349801 /nfs/dbraw/zinc/34/98/01/557349801.db2.gz LAEYHUIUVXGEIL-ZHHPLPSFSA-N 0 0 444.487 4.111 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102515649 557350663 /nfs/dbraw/zinc/35/06/63/557350663.db2.gz WVDLFRVJTOFILW-JBCNATCCSA-N 0 0 435.911 4.357 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000102520338 557352381 /nfs/dbraw/zinc/35/23/81/557352381.db2.gz WTQVXAHLQRWSPQ-YHSLPNTHSA-N 0 0 441.911 4.122 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc2c(c1)OCCO2 ZINC000102562445 557354399 /nfs/dbraw/zinc/35/43/99/557354399.db2.gz NNCQGBPOCBRKJZ-AYWGPLOBSA-N 0 0 445.446 4.219 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102649179 557361342 /nfs/dbraw/zinc/36/13/42/557361342.db2.gz XUWBPXUYONHXKB-NHFXJNLRSA-N 0 0 449.850 4.265 50 30 IIEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1 ZINC000102670205 557362914 /nfs/dbraw/zinc/36/29/14/557362914.db2.gz YNIRQSSQSSDPQG-MRXNPFEDSA-N 0 0 435.867 4.089 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102674094 557363181 /nfs/dbraw/zinc/36/31/81/557363181.db2.gz IZCCMKLAWVBOIJ-JKMRNHAYSA-N 0 0 432.501 4.401 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102707461 557367099 /nfs/dbraw/zinc/36/70/99/557367099.db2.gz YMMWOFGXNFWGTE-HOGKFDNTSA-N 0 0 448.475 4.405 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000102735389 557372837 /nfs/dbraw/zinc/37/28/37/557372837.db2.gz OARTZQAHLGQFRQ-XTNNDJGYSA-N 0 0 426.472 4.027 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102805486 557386950 /nfs/dbraw/zinc/38/69/50/557386950.db2.gz VSFMRXJNOPKLON-MOBKVPTQSA-N 0 0 448.475 4.405 50 30 IIEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN3CCCCCC3)C2=O)c1C ZINC000102785059 557388139 /nfs/dbraw/zinc/38/81/39/557388139.db2.gz YLNMXZRWVIOUQQ-ROMGYVFFSA-N 0 0 435.597 4.174 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000102801717 557390988 /nfs/dbraw/zinc/39/09/88/557390988.db2.gz JHXGSQPXEZCNIZ-NXLSWJSLSA-N 0 0 443.499 4.368 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262360 557397036 /nfs/dbraw/zinc/39/70/36/557397036.db2.gz QKEPWNDAYIATEO-WZTHKDHVSA-N 0 0 425.407 4.435 50 30 IIEARN COc1ccc(NC(=O)C(=NNc2cccc(C(F)(F)F)c2)C(=O)C(F)(F)F)cc1 ZINC000100360735 557401072 /nfs/dbraw/zinc/40/10/72/557401072.db2.gz YUYAOMHOXMCEDC-MZJWZYIUSA-N 0 0 433.308 4.252 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102891269 557405838 /nfs/dbraw/zinc/40/58/38/557405838.db2.gz ZVCFLZNBJNQYCF-MOBKVPTQSA-N 0 0 441.499 4.319 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102885829 557409424 /nfs/dbraw/zinc/40/94/24/557409424.db2.gz XAQMSBZBCBDDOU-NXLSWJSLSA-N 0 0 441.483 4.122 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000102886989 557409672 /nfs/dbraw/zinc/40/96/72/557409672.db2.gz INCXTEPWHSPUDU-AYWGPLOBSA-N 0 0 445.446 4.219 50 30 IIEARN N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000107176560 557535047 /nfs/dbraw/zinc/53/50/47/557535047.db2.gz AQULJRSRXRODPA-ANNHOSHMSA-N 0 0 437.474 4.072 50 30 IIEARN C=CCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000002932284 557652121 /nfs/dbraw/zinc/65/21/21/557652121.db2.gz NUAYMSGZQVZDCB-UHFFFAOYSA-N 0 0 436.533 4.007 50 30 IIEARN Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(C#N)cc4)n3n2)n1 ZINC000002969604 562931344 /nfs/dbraw/zinc/93/13/44/562931344.db2.gz LMAZKIJQYNMTJH-UHFFFAOYSA-N 0 0 439.548 4.498 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000004092709 562941674 /nfs/dbraw/zinc/94/16/74/562941674.db2.gz RDPICVSSYFDXPZ-QFIPXVFZSA-N 0 0 430.460 4.326 50 30 IIEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 ZINC000006889064 562948472 /nfs/dbraw/zinc/94/84/72/562948472.db2.gz QNDFDNJSEMFXST-UHFFFAOYSA-N 0 0 425.529 4.190 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1 ZINC000009271782 562968678 /nfs/dbraw/zinc/96/86/78/562968678.db2.gz PZLXBGKOVAKZCM-QFIPXVFZSA-N 0 0 438.524 4.040 50 30 biogenic IIEARN CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCC(Cc4ccccc4)CC3)sc2c1 ZINC000020058160 563023463 /nfs/dbraw/zinc/02/34/63/563023463.db2.gz PVAQYJRIANSNJW-UHFFFAOYSA-N 0 0 443.594 4.243 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3cccc(C)c3)[nH]c(=O)c21 ZINC000086057136 568642484 /nfs/dbraw/zinc/64/24/84/568642484.db2.gz DJRFSOGMSKHZOO-GOSISDBHSA-N 0 0 433.533 4.410 50 30 IIEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1c(F)cccc1Cl ZINC000001064327 568655958 /nfs/dbraw/zinc/65/59/58/568655958.db2.gz MTHRLBJHMPNCCM-NVMNQCDNSA-N 0 0 434.876 4.173 50 30 IIEARN C=CCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc(OC)cc1)CC2 ZINC000015225128 568733405 /nfs/dbraw/zinc/73/34/05/568733405.db2.gz DEDWCHJAJJIABK-OBGWFSINSA-N 0 0 428.488 4.189 50 30 IIEARN N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c3ccccc3[nH]c2-c2ccccc2)CC1 ZINC000032100838 568780539 /nfs/dbraw/zinc/78/05/39/568780539.db2.gz BLOQTFUAMDHCHN-DEOSSOPVSA-N 0 0 437.503 4.049 50 30 IIEARN CC(C)(C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000004143007 568781735 /nfs/dbraw/zinc/78/17/35/568781735.db2.gz CUWMKPPAOGUPHD-SLNYWTKHSA-N 0 0 426.498 4.354 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC)c(OCC)c1 ZINC000016729701 568792287 /nfs/dbraw/zinc/79/22/87/568792287.db2.gz MGWLNUXTHJLKQC-OAQYLSRUSA-N 0 0 444.553 4.254 50 30 IIEARN C#CCSc1nc2ccccc2n1C(=O)CCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000008431064 568813110 /nfs/dbraw/zinc/81/31/10/568813110.db2.gz GGNZCQKYXVFNAG-UHFFFAOYSA-N 0 0 439.496 4.241 50 30 IIEARN C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000014251420 568825561 /nfs/dbraw/zinc/82/55/61/568825561.db2.gz CZFZAVZYTAVLEA-WBVHZDCISA-N 0 0 446.642 4.095 50 30 IIEARN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1cccc(C)c1 ZINC000014995351 568827663 /nfs/dbraw/zinc/82/76/63/568827663.db2.gz NVMCLBBRKAYOSL-UHFFFAOYSA-N 0 0 438.553 4.012 50 30 IIEARN C=CCn1c(CNC(=O)/C=C/c2ccc(OC)cc2)nnc1SCc1cccc(C)c1 ZINC000014971390 568827882 /nfs/dbraw/zinc/82/78/82/568827882.db2.gz BHGOAZPDWVUMRT-JLHYYAGUSA-N 0 0 434.565 4.403 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccncc1 ZINC000016788642 568830250 /nfs/dbraw/zinc/83/02/50/568830250.db2.gz BPCZLWZFUHOUEM-UHFFFAOYSA-N 0 0 444.358 4.410 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000000641571 568831994 /nfs/dbraw/zinc/83/19/94/568831994.db2.gz KWMKAZHYELMOFB-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc3c(c1)OCO3)sc1c2CCCC1 ZINC000000628150 568832022 /nfs/dbraw/zinc/83/20/22/568832022.db2.gz PJUCMYGQRMMWQC-UHFFFAOYSA-N 0 0 440.546 4.227 50 30 IIEARN C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O ZINC000001167193 568832906 /nfs/dbraw/zinc/83/29/06/568832906.db2.gz FEVLDRHMUANQNK-WOJGMQOQSA-N 0 0 426.450 4.274 50 30 IIEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21 ZINC000001109669 568832985 /nfs/dbraw/zinc/83/29/85/568832985.db2.gz GXARCPXBBBLCSM-KRWDZBQOSA-N 0 0 426.719 4.157 50 30 IIEARN C=CCOc1ccccc1/C=C1\N=C(c2cccc(I)c2)OC1=O ZINC000002081197 568834454 /nfs/dbraw/zinc/83/44/54/568834454.db2.gz JFBAUZMBAFUIEV-VBKFSLOCSA-N 0 0 431.229 4.201 50 30 IIEARN C#CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 ZINC000002122537 568834478 /nfs/dbraw/zinc/83/44/78/568834478.db2.gz LAIUJDPNEPRHQM-JOCHJYFZSA-N 0 0 432.505 4.107 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1OC ZINC000017102598 568851314 /nfs/dbraw/zinc/85/13/14/568851314.db2.gz DZINDEKWDGGLIL-UHFFFAOYSA-N 0 0 438.553 4.399 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000006282957 568881822 /nfs/dbraw/zinc/88/18/22/568881822.db2.gz HKBLIKXAMONNNE-QFIPXVFZSA-N 0 0 449.459 4.084 50 30 IIEARN Cc1sc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n(C)c(=O)c2c1C ZINC000001802994 568908518 /nfs/dbraw/zinc/90/85/18/568908518.db2.gz PTSPPSYNLYWLAS-UHFFFAOYSA-N 0 0 444.607 4.155 50 30 IIEARN COc1ccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)c(OC)c1OC ZINC000239174209 568910755 /nfs/dbraw/zinc/91/07/55/568910755.db2.gz PNJAOMLVMODPBJ-UHFFFAOYSA-N 0 0 426.542 4.439 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@H]2c1ccco1 ZINC000239235681 568910858 /nfs/dbraw/zinc/91/08/58/568910858.db2.gz WMQZXZHDIAAEED-NSYGIPOTSA-N 0 0 449.551 4.191 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)c3ccccc3)C2=O)c1 ZINC000036166955 568967580 /nfs/dbraw/zinc/96/75/80/568967580.db2.gz KNIOQXWINHKTII-RUZDIDTESA-N 0 0 425.513 4.147 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)c3cccc(F)c3)C2=O)c1 ZINC000036166981 568967704 /nfs/dbraw/zinc/96/77/04/568967704.db2.gz LJODWUPHMLLTGA-VWLOTQADSA-N 0 0 443.503 4.286 50 30 IIEARN CC(C)(C)OC(=O)N1CCC[C@H]1[C@@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000089662130 569160928 /nfs/dbraw/zinc/16/09/28/569160928.db2.gz NLFRZRXEHVELJU-PMACEKPBSA-N 0 0 437.544 4.362 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1O ZINC000252429447 569183423 /nfs/dbraw/zinc/18/34/23/569183423.db2.gz QLYKQFVGAXSKPX-UHFFFAOYSA-N 0 0 425.297 4.146 50 30 IIEARN COc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)/C=C/c1ccccc1 ZINC000002521217 569185733 /nfs/dbraw/zinc/18/57/33/569185733.db2.gz MJXCKFCBUBWMGP-NBKMAVCRSA-N 0 0 437.565 4.445 50 30 IIEARN CCN1C(=O)/C(=C\c2cccc(OC)c2OC)SC1=Nc1ccc(C(=O)OC)cc1 ZINC000252612239 569197318 /nfs/dbraw/zinc/19/73/18/569197318.db2.gz IQSBAUAYRHQZDQ-RBGABJCOSA-N 0 0 426.494 4.114 50 30 IIEARN Cc1nc2sc3c(c2c(=O)n1N=Cc1ccccc1I)CCCC3 ZINC000252626140 569203194 /nfs/dbraw/zinc/20/31/94/569203194.db2.gz QXJKVBQBZUTOLW-UHFFFAOYSA-N 0 0 449.317 4.132 50 30 IIEARN CC(=NNS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(C)s2)c1 ZINC000252633319 569205598 /nfs/dbraw/zinc/20/55/98/569205598.db2.gz WCFAUVHSAZFQIK-UHFFFAOYSA-N 0 0 431.514 4.150 50 30 IIEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1C[C@H]1CCCO1 ZINC000252634244 569206868 /nfs/dbraw/zinc/20/68/68/569206868.db2.gz WLPQUXWWPXYFKN-DAYGTPAVSA-N 0 0 449.576 4.306 50 30 IIEARN CCN(CC)c1ccc2cc(/C(C)=[NH+]/[N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)oc2c1 ZINC000027473065 569213982 /nfs/dbraw/zinc/21/39/82/569213982.db2.gz GYDFUKDFUQANOP-LPYMAVHISA-N 0 0 439.428 4.292 50 30 IIEARN COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)cc(OC)c1OC ZINC000002261036 569215726 /nfs/dbraw/zinc/21/57/26/569215726.db2.gz ZLCVEQDASQNSIN-CXUHLZMHSA-N 0 0 449.326 4.367 50 30 IIEARN Cc1cc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n2c3ccccc3nc2c1C#N ZINC000008746299 569290303 /nfs/dbraw/zinc/29/03/03/569290303.db2.gz SMPWYRMXVNNYRD-HNNXBMFYSA-N 0 0 444.516 4.193 50 30 IIEARN CC(C)CN1C(=O)[C@@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002400078 569299210 /nfs/dbraw/zinc/29/92/10/569299210.db2.gz KAYDCXFNAVEMQU-OAQYLSRUSA-N 0 0 428.495 4.125 50 30 IIEARN COc1ccc(S(=O)(=O)N2CCCc3cccc(NC(C)=O)c32)c(Br)c1 ZINC000328594052 569317652 /nfs/dbraw/zinc/31/76/52/569317652.db2.gz LVJNFSWKABVTAM-UHFFFAOYSA-N 0 0 439.331 4.207 50 30 IIEARN Cc1cccc(Br)c1C(=O)Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1 ZINC000328596400 569317864 /nfs/dbraw/zinc/31/78/64/569317864.db2.gz NFPCTGYIEDGOKU-OAHLLOKOSA-N 0 0 431.330 4.238 50 30 IIEARN COC(=O)CC1(NC(=O)C(=O)Nc2ccc([C@H](C)NC(=O)OC(C)(C)C)cc2)CCCC1 ZINC000328596608 569318021 /nfs/dbraw/zinc/31/80/21/569318021.db2.gz HVGNUOIROASOEK-HNNXBMFYSA-N 0 0 447.532 4.057 50 30 IIEARN CN(C(=S)NC(=O)c1ccccc1)c1sc2c(c1C#N)CCN(Cc1ccccc1)C2 ZINC000020100267 569333791 /nfs/dbraw/zinc/33/37/91/569333791.db2.gz VQJHHCOFBIYDRQ-UHFFFAOYSA-N 0 0 446.601 4.329 50 30 IIEARN C=CCn1c(SCc2cccc(C(=O)N3CCOCC3)c2)nnc1-c1ccc(C)cc1 ZINC000096290991 569391011 /nfs/dbraw/zinc/39/10/11/569391011.db2.gz ICCUKMOZVROSJY-UHFFFAOYSA-N 0 0 434.565 4.204 50 30 IIEARN O=C1Nc2ccc(I)cc2/C1=N/c1ccc(OC(F)(F)F)cc1 ZINC000002513634 569407089 /nfs/dbraw/zinc/40/70/89/569407089.db2.gz LOTMKCCFGICYSZ-UHFFFAOYSA-N 0 0 432.139 4.263 50 30 IIEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCC)cc3)nn2c1=O ZINC000002520527 569407258 /nfs/dbraw/zinc/40/72/58/569407258.db2.gz BMHJRPVMWAIPTJ-PGMHBOJBSA-N 0 0 433.533 4.109 50 30 IIEARN Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccc(Cl)cc2)cc1 ZINC000002634140 569412785 /nfs/dbraw/zinc/41/27/85/569412785.db2.gz ASRXJRPBOGMNPC-UHFFFAOYSA-N 0 0 425.945 4.360 50 30 IIEARN Cc1c(C(=O)N(C(=O)c2cccc([N+](=O)[O-])c2C)c2ccccc2C#N)cccc1[N+](=O)[O-] ZINC000002729882 569418225 /nfs/dbraw/zinc/41/82/25/569418225.db2.gz ASDVDVWMEOAXIF-UHFFFAOYSA-N 0 0 444.403 4.479 50 30 IIEARN COc1ccc(OCc2cc(/C=N/n3c(SC)nnc3C(F)F)ccc2OC)cc1 ZINC000002790338 569421787 /nfs/dbraw/zinc/42/17/87/569421787.db2.gz GXDPMFMBIDTTTL-FOKLQQMPSA-N 0 0 434.468 4.416 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCCc1ccc(F)cc1 ZINC000003247127 569442820 /nfs/dbraw/zinc/44/28/20/569442820.db2.gz ZIDFUKAFYWCTAN-UHFFFAOYSA-N 0 0 434.492 4.364 50 30 IIEARN CCOc1ccc([C@@H](C)NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000030586912 569444232 /nfs/dbraw/zinc/44/42/32/569444232.db2.gz UEORKTIQDNGVAJ-MRXNPFEDSA-N 0 0 434.496 4.299 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 ZINC000003457667 569451837 /nfs/dbraw/zinc/45/18/37/569451837.db2.gz QPJCHKZFVJTMSB-CYBMUJFWSA-N 0 0 441.944 4.003 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000003457381 569451843 /nfs/dbraw/zinc/45/18/43/569451843.db2.gz LVJVRJDRBCIZNX-UHFFFAOYSA-N 0 0 425.579 4.334 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(Cl)cc1 ZINC000003457664 569451852 /nfs/dbraw/zinc/45/18/52/569451852.db2.gz QPJCHKZFVJTMSB-ZDUSSCGKSA-N 0 0 441.944 4.003 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 ZINC000217891322 569454552 /nfs/dbraw/zinc/45/45/52/569454552.db2.gz OIUSUDTXTCDLGM-NLIBPXKJSA-N 0 0 442.423 4.481 50 30 biogenic IIEARN COc1ccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004150299 569460493 /nfs/dbraw/zinc/46/04/93/569460493.db2.gz FOCHCPWERKKZGY-QGZVFWFLSA-N 0 0 425.554 4.480 50 30 IIEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(OC)ccc3OC)n2)c1 ZINC000008451069 569465075 /nfs/dbraw/zinc/46/50/75/569465075.db2.gz HLSANZPMUJFGIS-UHFFFAOYSA-N 0 0 435.505 4.377 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000008786758 569475894 /nfs/dbraw/zinc/47/58/94/569475894.db2.gz KFHNICAJBYIZDL-KRWDZBQOSA-N 0 0 440.341 4.470 50 30 IIEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008817051 569476879 /nfs/dbraw/zinc/47/68/79/569476879.db2.gz RKDIBWHGAVQJQY-QHCPKHFHSA-N 0 0 445.519 4.339 50 30 IIEARN O=C(ON=C1CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000008826143 569477524 /nfs/dbraw/zinc/47/75/24/569477524.db2.gz WZPZMMVWCDWYEI-UHFFFAOYSA-N 0 0 444.509 4.126 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000008845810 569478909 /nfs/dbraw/zinc/47/89/09/569478909.db2.gz XPEPMRVOQTWOIK-ZUOKHONESA-N 0 0 448.500 4.258 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(OC)c2)C1 ZINC000008871381 569480747 /nfs/dbraw/zinc/48/07/47/569480747.db2.gz LFRQRKQTIRRNSW-OAHLLOKOSA-N 0 0 426.314 4.474 50 30 IIEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3ccc(OC)cc3)c(C)c12 ZINC000008876987 569481135 /nfs/dbraw/zinc/48/11/35/569481135.db2.gz INKLMHOYYUIWGS-UHFFFAOYSA-N 0 0 435.520 4.275 50 30 biogenic IIEARN C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)NC1(C#N)CCCCC1 ZINC000008882077 569482939 /nfs/dbraw/zinc/48/29/39/569482939.db2.gz RKRAADSUKJFYLQ-GFCCVEGCSA-N 0 0 435.347 4.322 50 30 IIEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000008917880 569486179 /nfs/dbraw/zinc/48/61/79/569486179.db2.gz CHIRJZNYGHXVIP-NHDPSOOVSA-N 0 0 427.453 4.169 50 30 biogenic IIEARN COc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)C=Cc3ccccc3)C2=O)cc1OC ZINC000008919055 569486376 /nfs/dbraw/zinc/48/63/76/569486376.db2.gz XBAJRQXJFBPMRS-ZCUZSRHZSA-N 0 0 443.499 4.111 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(OC)c1 ZINC000009070940 569500097 /nfs/dbraw/zinc/50/00/97/569500097.db2.gz SFGYTTWWURRBJI-GOSISDBHSA-N 0 0 428.282 4.222 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3cc(C)c(OC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171381 569509400 /nfs/dbraw/zinc/50/94/00/569509400.db2.gz JBUZWUOBZPGLGB-UHFFFAOYSA-N 0 0 444.553 4.050 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(C)c(Cl)c3)ccc2OCC(C)(C)C1=O ZINC000009171448 569509427 /nfs/dbraw/zinc/50/94/27/569509427.db2.gz APJWDIWNTZCRJD-UHFFFAOYSA-N 0 0 434.945 4.387 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1OC ZINC000009234329 569513998 /nfs/dbraw/zinc/51/39/98/569513998.db2.gz CNFKKBZASJFWES-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)N(CCC#N)c1ccccc1 ZINC000009254772 569516412 /nfs/dbraw/zinc/51/64/12/569516412.db2.gz NDWRLZKIVGODFN-QGZVFWFLSA-N 0 0 448.596 4.384 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000009271634 569517856 /nfs/dbraw/zinc/51/78/56/569517856.db2.gz AWKLSSBKWNVEQY-JOCHJYFZSA-N 0 0 433.460 4.384 50 30 IIEARN COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC ZINC000009281598 569518597 /nfs/dbraw/zinc/51/85/97/569518597.db2.gz GDWBRFLOONFRAK-VJBWXMMDSA-N 0 0 442.519 4.209 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000009312729 569521922 /nfs/dbraw/zinc/52/19/22/569521922.db2.gz CZTOUKJMMVXJQF-MWTRTKDXSA-N 0 0 426.472 4.184 50 30 IIEARN C/C(=N/OCc1nc2c3c(C)c(C)n(Cc4cccnc4)c3ncn2n1)c1ccccc1 ZINC000009343842 569523954 /nfs/dbraw/zinc/52/39/54/569523954.db2.gz AWJWZGPSVUQNDV-RHANQZHGSA-N 0 0 425.496 4.080 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009350793 569524870 /nfs/dbraw/zinc/52/48/70/569524870.db2.gz WHKCPDSCRBFEAW-NRFANRHFSA-N 0 0 434.448 4.173 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009359026 569525714 /nfs/dbraw/zinc/52/57/14/569525714.db2.gz DBDQCAIEDVZWHN-RCDICMHDSA-N 0 0 431.444 4.087 50 30 IIEARN CCc1cc(SCC(=O)NCc2ccc3c(c2)OCO3)n2c3ccccc3nc2c1C#N ZINC000009468364 569538592 /nfs/dbraw/zinc/53/85/92/569538592.db2.gz HDVYGXUETWGURF-UHFFFAOYSA-N 0 0 444.516 4.059 50 30 IIEARN N#Cc1ccc(C(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)Cc2ccco2)cc1 ZINC000009492501 569540598 /nfs/dbraw/zinc/54/05/98/569540598.db2.gz YMCPOXORRPPUHJ-UHFFFAOYSA-N 0 0 427.382 4.451 50 30 IIEARN COc1ccc(Br)cc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SC)nn21 ZINC000009496092 569541170 /nfs/dbraw/zinc/54/11/70/569541170.db2.gz CBGGJIGAVOPFOZ-INIZCTEOSA-N 0 0 449.374 4.429 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccn2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000009510892 569542787 /nfs/dbraw/zinc/54/27/87/569542787.db2.gz WANTZTOHZFXRTD-VOIUYBSRSA-N 0 0 426.476 4.070 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCC[C@H]2c2cccn2C)c1C#N ZINC000009535605 569545579 /nfs/dbraw/zinc/54/55/79/569545579.db2.gz UAZPEEJOIFJLKP-QHCPKHFHSA-N 0 0 433.531 4.278 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(O)c2)cc1OC ZINC000009576787 569548140 /nfs/dbraw/zinc/54/81/40/569548140.db2.gz RKDCUJJNBIDSMH-NPMXOYFQSA-N 0 0 448.475 4.370 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000009583460 569549262 /nfs/dbraw/zinc/54/92/62/569549262.db2.gz QVHSYGCFTFBPQN-OAHLLOKOSA-N 0 0 431.627 4.264 50 30 IIEARN CCC(=O)C1=C(c2ccccc2)N(C(=O)CC)n2c(Cc3ccc(OC)cc3)nnc2S1 ZINC000009712849 569562362 /nfs/dbraw/zinc/56/23/62/569562362.db2.gz IVQSRCDFQWLKND-UHFFFAOYSA-N 0 0 448.548 4.206 50 30 IIEARN COc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000009730618 569564501 /nfs/dbraw/zinc/56/45/01/569564501.db2.gz WIWPHJRCWDTVLH-BHGWPJFGSA-N 0 0 445.317 4.006 50 30 IIEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(C)c4)nn32)cc(OC)c1OC ZINC000009731695 569564681 /nfs/dbraw/zinc/56/46/81/569564681.db2.gz BSNFNPMXISLGRS-JOCHJYFZSA-N 0 0 446.507 4.301 50 30 IIEARN C=CCn1c(SC[C@H](O)COc2ccc(C(=O)CC)cc2)nnc1-c1ccc(F)cc1 ZINC000009746872 569565757 /nfs/dbraw/zinc/56/57/57/569565757.db2.gz TVNWLBHKECYABR-LJQANCHMSA-N 0 0 441.528 4.395 50 30 IIEARN CN(C)C(=O)c1ccc(Nc2ccc(C(=O)Nc3cccc(C#N)c3)cc2[N+](=O)[O-])cc1 ZINC000009764381 569566799 /nfs/dbraw/zinc/56/67/99/569566799.db2.gz NERXPRLMVFORGY-UHFFFAOYSA-N 0 0 429.436 4.164 50 30 IIEARN C#CCN(C)C(=O)/C=C1/Sc2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000037383058 518252806 /nfs/dbraw/zinc/25/28/06/518252806.db2.gz LCLKNLJIMDPMTL-CPNJWEJPSA-N 0 0 430.451 4.320 50 30 IIEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc3ccccc3c2)C1=O ZINC000013940590 518271697 /nfs/dbraw/zinc/27/16/97/518271697.db2.gz FKGDUBDBCZQBNX-QHCPKHFHSA-N 0 0 434.289 4.043 50 30 IIEARN CC(=O)c1ccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000012324962 518362075 /nfs/dbraw/zinc/36/20/75/518362075.db2.gz ROMBRJLAJQOICC-UHFFFAOYSA-N 0 0 445.475 4.285 50 30 IIEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1ccccc1 ZINC000096570046 518461371 /nfs/dbraw/zinc/46/13/71/518461371.db2.gz XTQPHPRMHVFLNP-BRUSPLQXSA-N 0 0 435.336 4.307 50 30 IIEARN C=CCN(C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccccc1 ZINC000014846447 518732638 /nfs/dbraw/zinc/73/26/38/518732638.db2.gz IOZWAJLXOPDLCX-UHFFFAOYSA-N 0 0 433.483 4.266 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)CC(C)C ZINC000036119732 518750923 /nfs/dbraw/zinc/75/09/23/518750923.db2.gz CCILRUWWRFCMAW-NRFANRHFSA-N 0 0 426.582 4.314 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)NCCC ZINC000036124089 518752151 /nfs/dbraw/zinc/75/21/51/518752151.db2.gz WGMUXLPBRYJOQG-FQEVSTJZSA-N 0 0 441.597 4.169 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)NCCC ZINC000036122952 518752952 /nfs/dbraw/zinc/75/29/52/518752952.db2.gz CAVKJJQPJREJER-OAQYLSRUSA-N 0 0 441.597 4.169 50 30 IIEARN C=CCN(CC(=O)Nc1ccc(C)cc1Cl)S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000013134537 518758105 /nfs/dbraw/zinc/75/81/05/518758105.db2.gz BIOPRBASNJFBTJ-UHFFFAOYSA-N 0 0 446.878 4.483 50 30 IIEARN C=CCN(c1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1)S(C)(=O)=O ZINC000016248405 518807470 /nfs/dbraw/zinc/80/74/70/518807470.db2.gz XEVCZSMOTKVWEN-UHFFFAOYSA-N 0 0 443.750 4.307 50 30 IIEARN C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000002482518 518853242 /nfs/dbraw/zinc/85/32/42/518853242.db2.gz JYUDDTYIGIRYRH-UHFFFAOYSA-N 0 0 445.496 4.285 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(CC)cc3)cc2)CC1 ZINC000065315444 518883798 /nfs/dbraw/zinc/88/37/98/518883798.db2.gz ANJLAKHSSYVGLB-UHFFFAOYSA-N 0 0 449.555 4.439 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)CC1 ZINC000065315443 518884465 /nfs/dbraw/zinc/88/44/65/518884465.db2.gz BLSIIKRRHQNHHM-UHFFFAOYSA-N 0 0 439.491 4.016 50 30 IIEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)C1 ZINC000033310246 518918508 /nfs/dbraw/zinc/91/85/08/518918508.db2.gz SBMWTYJMKDULGG-LJQANCHMSA-N 0 0 449.555 4.494 50 30 IIEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc(Br)c1 ZINC000027023794 518971872 /nfs/dbraw/zinc/97/18/72/518971872.db2.gz CZWWCUIOZIYLFX-UHFFFAOYSA-N 0 0 432.314 4.142 50 30 IIEARN C=CCOc1ccc([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1 ZINC000035143156 519044118 /nfs/dbraw/zinc/04/41/18/519044118.db2.gz DKCOPERINJYXNH-SFHVURJKSA-N 0 0 440.293 4.345 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCc2ccccc2C)cc1 ZINC000046017755 519079379 /nfs/dbraw/zinc/07/93/79/519079379.db2.gz UFVVZVFGBXRHNV-FQEVSTJZSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nnc(N2C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 ZINC000012363651 519085919 /nfs/dbraw/zinc/08/59/19/519085919.db2.gz HNRGSSPSKXLFDA-AWEZNQCLSA-N 0 0 442.522 4.252 50 30 IIEARN C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1O ZINC000012447823 519124312 /nfs/dbraw/zinc/12/43/12/519124312.db2.gz KUQKMGNLJZAFBG-XDHOZWIPSA-N 0 0 438.505 4.113 50 30 IIEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)NCc1ccco1 ZINC000000948814 519155208 /nfs/dbraw/zinc/15/52/08/519155208.db2.gz ZBSXCHLOSMBRTF-UHFFFAOYSA-N 0 0 437.546 4.313 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000004816248 519183938 /nfs/dbraw/zinc/18/39/38/519183938.db2.gz XRBDNEBZOPRNIY-HKUYNNGSSA-N 0 0 428.602 4.447 50 30 IIEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(Br)c1 ZINC000001159716 519205975 /nfs/dbraw/zinc/20/59/75/519205975.db2.gz WPPBRDNQEYJBKA-UHFFFAOYSA-N 0 0 435.391 4.435 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccco1 ZINC000009582241 519214110 /nfs/dbraw/zinc/21/41/10/519214110.db2.gz JOVHDXCVJDTKIO-UHFFFAOYSA-N 0 0 437.294 4.357 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000012630525 519216341 /nfs/dbraw/zinc/21/63/41/519216341.db2.gz RWHWTRDNAWPZQX-UHFFFAOYSA-N 0 0 429.889 4.424 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(F)cc1 ZINC000023538590 519220427 /nfs/dbraw/zinc/22/04/27/519220427.db2.gz VNZPCVIWQTVNMP-UHFFFAOYSA-N 0 0 440.500 4.162 50 30 IIEARN C=CCn1c(S[C@H]2Cc3cc(OC)c(OC)cc3C2=O)nnc1-c1ccc(OC)cc1 ZINC000032072064 519260067 /nfs/dbraw/zinc/26/00/67/519260067.db2.gz QAISVHPHONNPOQ-FQEVSTJZSA-N 0 0 437.521 4.057 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(C)cc2C)c1C ZINC000021807215 519270614 /nfs/dbraw/zinc/27/06/14/519270614.db2.gz OKOWXJDNSPKVDM-UHFFFAOYSA-N 0 0 441.535 4.241 50 30 IIEARN CC(C)CC(=O)Nc1ccc(NC(=O)C2(CNC(=O)OC(C)(C)C)CCOCC2)cc1 ZINC000328592567 519606226 /nfs/dbraw/zinc/60/62/26/519606226.db2.gz DAYZMIRSQDWBTQ-UHFFFAOYSA-N 0 0 433.549 4.136 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1 ZINC000008837686 519778555 /nfs/dbraw/zinc/77/85/55/519778555.db2.gz KPTUADPDTGZBHL-QHCPKHFHSA-N 0 0 444.487 4.353 50 30 IIEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000096019533 520073107 /nfs/dbraw/zinc/07/31/07/520073107.db2.gz MFMMYMPTZRFTKL-GOSISDBHSA-N 0 0 437.588 4.217 50 30 IIEARN CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccccc2O)C(=O)C1 ZINC000012402133 520252031 /nfs/dbraw/zinc/25/20/31/520252031.db2.gz XOIGTQOIHFJISW-UHFFFAOYSA-N 0 0 446.503 4.093 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102554228 520318193 /nfs/dbraw/zinc/31/81/93/520318193.db2.gz WSVSMSNGKZTMFB-AYWGPLOBSA-N 0 0 444.487 4.198 50 30 IIEARN CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1ccccc1SCC#N ZINC000013038003 520354477 /nfs/dbraw/zinc/35/44/77/520354477.db2.gz RELYITDNKSOIBT-UHFFFAOYSA-N 0 0 430.961 4.163 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102521328 520419784 /nfs/dbraw/zinc/41/97/84/520419784.db2.gz VISVALOAAQFJOF-ZHHPLPSFSA-N 0 0 428.488 4.492 50 30 IIEARN CCOc1cc(/C=C\C(=O)c2ccc(OC)c(CN3CCOCC3)c2)cc(Cl)c1OC ZINC000096765878 520636694 /nfs/dbraw/zinc/63/66/94/520636694.db2.gz XAUMBSJUAIYOGT-ALCCZGGFSA-N 0 0 445.943 4.484 50 30 IIEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 ZINC000012418406 520812691 /nfs/dbraw/zinc/81/26/91/520812691.db2.gz CAXMRJGXPQXGEG-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019808431 520813760 /nfs/dbraw/zinc/81/37/60/520813760.db2.gz BTCPWFPCTIBVAS-NRFANRHFSA-N 0 0 432.480 4.233 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)cc2)cc1 ZINC000085408597 520875590 /nfs/dbraw/zinc/87/55/90/520875590.db2.gz ZCYONLYGJGKDEO-QFIPXVFZSA-N 0 0 439.508 4.099 50 30 IIEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cc(OC)cc(OC)c3)S2)cc1 ZINC000036257637 521123123 /nfs/dbraw/zinc/12/31/23/521123123.db2.gz QHOSNAQHZYQNIF-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)c1 ZINC000012469578 521395185 /nfs/dbraw/zinc/39/51/85/521395185.db2.gz QREGOGPCUYKCEB-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccccc1N1CCN(/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000013191960 521516669 /nfs/dbraw/zinc/51/66/69/521516669.db2.gz IGGADRSUTOZORX-OCEACIFDSA-N 0 0 449.576 4.043 50 30 IIEARN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3cccc(C#N)c3)c2)C(C(=O)OC)=C1C ZINC000035712360 521701120 /nfs/dbraw/zinc/70/11/20/521701120.db2.gz JFQJDGZAMBQIPU-NRFANRHFSA-N 0 0 447.495 4.126 50 30 IIEARN CCNC(=O)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000018025983 521741785 /nfs/dbraw/zinc/74/17/85/521741785.db2.gz IMWHJUHWHUIQJT-SECBINFHSA-N 0 0 428.461 4.027 50 30 IIEARN CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(=O)CC)c1ccc(F)cc1-2 ZINC000032997812 521799019 /nfs/dbraw/zinc/79/90/19/521799019.db2.gz ROAUXZNUUZWSHY-NRFANRHFSA-N 0 0 435.484 4.496 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)ccc1OC(C)=O ZINC000002343084 522001004 /nfs/dbraw/zinc/00/10/04/522001004.db2.gz OQGIJTRPWWJJSD-ZVBGSRNCSA-N 0 0 437.308 4.357 50 30 IIEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(CCc2ccccc2F)C1=O ZINC000009846292 522743699 /nfs/dbraw/zinc/74/36/99/522743699.db2.gz GCCVMLQTZXQUFN-WJTNBJAWSA-N 0 0 436.867 4.481 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C ZINC000013568614 522921341 /nfs/dbraw/zinc/92/13/41/522921341.db2.gz XIHFYSPSSKUOCR-ZWKOTPCHSA-N 0 0 449.503 4.215 50 30 IIEARN COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(C[C@H]3CCCO3)C1=O)OCO2 ZINC000009262976 522994994 /nfs/dbraw/zinc/99/49/94/522994994.db2.gz LGVFZNPAUPYVNH-AHJCRPOCSA-N 0 0 438.505 4.207 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1sccc1C#N)CC2 ZINC000035380451 523041846 /nfs/dbraw/zinc/04/18/46/523041846.db2.gz GNHALJFZVWFVED-HSZRJFAPSA-N 0 0 433.533 4.223 50 30 IIEARN COc1ccc(/C(C)=N\OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC ZINC000008838110 523366519 /nfs/dbraw/zinc/36/65/19/523366519.db2.gz YHHCAYIFMYPNBU-ZMFRSBBQSA-N 0 0 437.525 4.176 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c(OC)c1OC ZINC000020611349 523420887 /nfs/dbraw/zinc/42/08/87/523420887.db2.gz FOGOXDHCPJCCCE-RANIVTSPSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(C)cc2)c1C ZINC000032971585 523639266 /nfs/dbraw/zinc/63/92/66/523639266.db2.gz VECYDJUQDYUFKN-UHFFFAOYSA-N 0 0 432.572 4.292 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)cc1 ZINC000004789040 523667850 /nfs/dbraw/zinc/66/78/50/523667850.db2.gz DLGOBMXAUMZCRT-PDXHDDNESA-N 0 0 437.536 4.094 50 30 IIEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)cc2)cc1OC ZINC000001413344 523943283 /nfs/dbraw/zinc/94/32/83/523943283.db2.gz BJPWUVKKDKIGFO-HSZRJFAPSA-N 0 0 447.487 4.426 50 30 IIEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC4CCCCC4)o3)cc2)C1 ZINC000036627975 524242150 /nfs/dbraw/zinc/24/21/50/524242150.db2.gz SEYZSKZABPPVAO-MRXNPFEDSA-N 0 0 428.558 4.378 50 30 IIEARN COc1ccccc1C(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)Nc1ccc2nc(C)nn2c1 ZINC000328596920 524345815 /nfs/dbraw/zinc/34/58/15/524345815.db2.gz BNKISAPFJHACCD-DBVUQKKJSA-N 0 0 433.512 4.108 50 30 IIEARN COc1ccccc1CN1Cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O[C@@H](C)C1=O ZINC000035909332 524458261 /nfs/dbraw/zinc/45/82/61/524458261.db2.gz AODSJANTZWJJEW-KRWDZBQOSA-N 0 0 441.487 4.129 50 30 IIEARN COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2c(C(=O)Nc3ccc(C)cc3)cnn21 ZINC000064874202 524805592 /nfs/dbraw/zinc/80/55/92/524805592.db2.gz ONPISKGCUMCGMS-QHCPKHFHSA-N 0 0 428.492 4.474 50 30 IIEARN Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000012197879 525033643 /nfs/dbraw/zinc/03/36/43/525033643.db2.gz GMTVNNMWFBBJAK-FQEVSTJZSA-N 0 0 431.536 4.340 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009356756 525222649 /nfs/dbraw/zinc/22/26/49/525222649.db2.gz DWVNYABWVQBECP-UYAOXDASSA-N 0 0 427.884 4.106 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl ZINC000020562231 525386077 /nfs/dbraw/zinc/38/60/77/525386077.db2.gz IMYLEOBGZZGQAM-VFNWGFHPSA-N 0 0 431.916 4.039 50 30 IIEARN C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000036427631 525389600 /nfs/dbraw/zinc/38/96/00/525389600.db2.gz WRUPKMHBDWBHDQ-MRUHUIDDSA-N 0 0 438.528 4.290 50 30 IIEARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2ccccc2C#N)cc1OC ZINC000012549470 525407364 /nfs/dbraw/zinc/40/73/64/525407364.db2.gz FRTHZVNVUKDBKW-LJQANCHMSA-N 0 0 447.516 4.394 50 30 IIEARN COc1ccc([C@H]2[C@@H](C(=O)Nc3nnc(CC(C)C)[nH]3)c3ccccc3C(=O)N2C)cc1 ZINC000095475749 525432069 /nfs/dbraw/zinc/43/20/69/525432069.db2.gz XQJQLCZXTAINID-SFTDATJTSA-N 0 0 433.512 4.211 50 30 IIEARN COc1ccc([C@H]2[C@H](C(=O)Nc3nnc(CC(C)C)[nH]3)c3ccccc3C(=O)N2C)cc1 ZINC000095475748 525435314 /nfs/dbraw/zinc/43/53/14/525435314.db2.gz XQJQLCZXTAINID-RTWAWAEBSA-N 0 0 433.512 4.211 50 30 IIEARN COc1ccc2c(CCNC(=NC(=O)c3cccs3)Nc3nc(C)cc(C)n3)c[nH]c2c1 ZINC000008758454 525501574 /nfs/dbraw/zinc/50/15/74/525501574.db2.gz DXFMRQSDPUJHMW-UHFFFAOYSA-N 0 0 448.552 4.085 50 30 IIEARN Cc1c(NC(=S)NN=Cc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003072317 525865068 /nfs/dbraw/zinc/86/50/68/525865068.db2.gz CKHLTWJPCHRDBD-SSDVNMTOSA-N 0 0 434.352 4.112 50 30 IIEARN C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000012140063 526252563 /nfs/dbraw/zinc/25/25/63/526252563.db2.gz HWIHLJCNMGVMPP-HNNXBMFYSA-N 0 0 443.594 4.314 50 30 IIEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000021047236 526360596 /nfs/dbraw/zinc/36/05/96/526360596.db2.gz NUODQNCDNVJMIG-UHFFFAOYSA-N 0 0 446.526 4.119 50 30 IIEARN CC1N=NC(=S)N1N=Cc1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000020617897 526377130 /nfs/dbraw/zinc/37/71/30/526377130.db2.gz DRHNBEJCMRHBAJ-CNHKJKLMSA-N 0 0 427.711 4.345 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)NC[C@@H]1CCCO1 ZINC000016524905 526827575 /nfs/dbraw/zinc/82/75/75/526827575.db2.gz UVPSWKHCLJXDCS-FYSMJZIKSA-N 0 0 437.565 4.024 50 30 IIEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c(C#N)c1C ZINC000016689809 526883007 /nfs/dbraw/zinc/88/30/07/526883007.db2.gz JMIAYCHMXFHICW-UHFFFAOYSA-N 0 0 425.535 4.314 50 30 IIEARN NC(=O)COc1cccc(C=C2SC(=O)N=C2Nc2cccc(Br)c2)c1 ZINC000071286017 526893976 /nfs/dbraw/zinc/89/39/76/526893976.db2.gz WMYJCVSSALELGL-NVNXTCNLSA-N 0 0 432.299 4.045 50 30 IIEARN O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)OCc1ccccc1 ZINC000008992027 526969949 /nfs/dbraw/zinc/96/99/49/526969949.db2.gz RIVSTYSJIJMEDO-KSEXSDGBSA-N 0 0 430.412 4.154 50 30 IIEARN O=C1c2ccccc2C(=O)N1c1ccccc1[S@@](=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000009443662 527131653 /nfs/dbraw/zinc/13/16/53/527131653.db2.gz MCSVCKPUARZEDW-LJAQVGFWSA-N 0 0 439.308 4.385 50 30 IIEARN O=S(=O)(N/N=C/c1ccc(OCc2cccc(Br)c2)cc1)c1ccccc1 ZINC000019642845 527202885 /nfs/dbraw/zinc/20/28/85/527202885.db2.gz GLCNBANAQCVBDH-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN O=C(Nc1ccc(NC(=O)[C@@](F)(Cl)C(F)(F)F)cc1)[C@@](F)(Cl)C(F)(F)F ZINC000102061825 527232263 /nfs/dbraw/zinc/23/22/63/527232263.db2.gz WZVREIUIWNWSLU-UWVGGRQHSA-N 0 0 433.082 4.497 50 30 IIEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccnc3)c2ncn1CCC1=CCCCC1 ZINC000002409630 527460486 /nfs/dbraw/zinc/46/04/86/527460486.db2.gz SQXBNYSZHTXOAZ-MUFRIFMGSA-N 0 0 449.518 4.462 50 30 IIEARN Cc1nn(-c2ccccc2)c(C)c1[C@H]1C2C(=O)CCCC2=Nc2nc(C(F)(F)F)nn21 ZINC000012820586 527545560 /nfs/dbraw/zinc/54/55/60/527545560.db2.gz QBDJHCJPDIIMLP-SFHVURJKSA-N 0 0 428.418 4.121 50 30 IIEARN O=C(C=Cc1ccco1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1 ZINC000013575156 527640488 /nfs/dbraw/zinc/64/04/88/527640488.db2.gz WOYRXEXMXPNNCT-OUKQBFOZSA-N 0 0 431.444 4.321 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1ccc(Br)cc1 ZINC000000625874 555512549 /nfs/dbraw/zinc/51/25/49/555512549.db2.gz XFVFNGHWXMOUGE-SFHVURJKSA-N 0 0 439.265 4.216 50 30 IIEARN O=C1C(Cl)=C(N2CCCCC2)C(=O)C(Cl)=C1c1cnc(N2CCCCC2)s1 ZINC000000658531 555526094 /nfs/dbraw/zinc/52/60/94/555526094.db2.gz TVYNWNKQFPNOBT-UHFFFAOYSA-N 0 0 426.369 4.171 50 30 aggregator IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000000709206 555546077 /nfs/dbraw/zinc/54/60/77/555546077.db2.gz XCPFCVBMMNUYEC-QFIPXVFZSA-N 0 0 431.444 4.192 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000000856622 555571409 /nfs/dbraw/zinc/57/14/09/555571409.db2.gz YTUPVSGJHZRDSH-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)c(OC)c1 ZINC000001025571 555604351 /nfs/dbraw/zinc/60/43/51/555604351.db2.gz VURUVUREYKVBAJ-QHCPKHFHSA-N 0 0 429.472 4.482 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000001108402 555629901 /nfs/dbraw/zinc/62/99/01/555629901.db2.gz IWVPXUKELYUBKX-WNSKOXEYSA-N 0 0 444.462 4.323 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000001121095 555637835 /nfs/dbraw/zinc/63/78/35/555637835.db2.gz CFENGHJPJJQXTH-AWEZNQCLSA-N 0 0 432.343 4.209 50 30 IIEARN O=C(ON=C1C=CC(=NOC(=O)c2ccc(Br)cc2)C=C1)c1ccccc1 ZINC000002073225 555735374 /nfs/dbraw/zinc/73/53/74/555735374.db2.gz VTOBBQMGOHHDAB-UHFFFAOYSA-N 0 0 425.238 4.301 50 30 IIEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1 ZINC000002391569 555775207 /nfs/dbraw/zinc/77/52/07/555775207.db2.gz BOKSVHQFZLMGMG-FOKLQQMPSA-N 0 0 440.352 4.429 50 30 IIEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000002519908 555785612 /nfs/dbraw/zinc/78/56/12/555785612.db2.gz KHFKRBSCJDQTLP-JJIBRWJFSA-N 0 0 438.505 4.007 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002758327 555811839 /nfs/dbraw/zinc/81/18/39/555811839.db2.gz QOVRARIBOSURTJ-CYFREDJKSA-N 0 0 435.495 4.377 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cc(OC)ccc3OC)C2)[C@@H]1c1cccs1 ZINC000002881369 555855569 /nfs/dbraw/zinc/85/55/69/555855569.db2.gz OWLKKKYBAZYQBE-LFVRLGFBSA-N 0 0 439.533 4.300 50 30 IIEARN CCN(CC)c1ccc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004043903 555955279 /nfs/dbraw/zinc/95/52/79/555955279.db2.gz RWLIHHSGCKCQEO-HSZRJFAPSA-N 0 0 440.584 4.326 50 30 IIEARN CCN=C(Nc1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000005034648 556029283 /nfs/dbraw/zinc/02/92/83/556029283.db2.gz IFFQKEHJPJXTKF-HXUWFJFHSA-N 0 0 425.554 4.364 50 30 IIEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)ccc1OC(C)C ZINC000006194396 556080060 /nfs/dbraw/zinc/08/00/60/556080060.db2.gz IPGNGOHJONDNGZ-HSZRJFAPSA-N 0 0 443.503 4.351 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000006924579 556110585 /nfs/dbraw/zinc/11/05/85/556110585.db2.gz LMUWLGFPFBAZSV-RCDICMHDSA-N 0 0 436.899 4.364 50 30 IIEARN N=C(Cn1ccc(C(F)(F)F)n1)NOC(=O)Nc1ccc(SC(F)(F)F)cc1 ZINC000008618157 556192936 /nfs/dbraw/zinc/19/29/36/556192936.db2.gz HYWDGRTWXKHAOW-UHFFFAOYSA-N 0 0 427.330 4.035 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000008743817 556208064 /nfs/dbraw/zinc/20/80/64/556208064.db2.gz HLTJGUWDKMKLNV-SFHVURJKSA-N 0 0 439.265 4.216 50 30 IIEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000009019887 556241231 /nfs/dbraw/zinc/24/12/31/556241231.db2.gz AHRDPWCLADFNQF-LJQANCHMSA-N 0 0 444.325 4.143 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009087398 556245476 /nfs/dbraw/zinc/24/54/76/556245476.db2.gz BGYVIGDDBJRLBD-IBGZPJMESA-N 0 0 441.325 4.279 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009311924 556280522 /nfs/dbraw/zinc/28/05/22/556280522.db2.gz OFZDXJZFPFONNF-CMJOXMDJSA-N 0 0 445.471 4.390 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(C)cc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009348155 556284017 /nfs/dbraw/zinc/28/40/17/556284017.db2.gz DFPUZKGIKMECOD-UUOWRZLLSA-N 0 0 430.508 4.328 50 30 IIEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O ZINC000009559973 556298872 /nfs/dbraw/zinc/29/88/72/556298872.db2.gz PCDHBLFDPARJFZ-NEPJUHHUSA-N 0 0 448.338 4.229 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)ccc1O ZINC000009600750 556302099 /nfs/dbraw/zinc/30/20/99/556302099.db2.gz YONKKIDANWWMTE-UUOWRZLLSA-N 0 0 433.504 4.326 50 30 IIEARN O=C1CCCC2=C1[C@@H](c1ccncc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000009780998 556308706 /nfs/dbraw/zinc/30/87/06/556308706.db2.gz YAJSAGASRQSZPV-GOSISDBHSA-N 0 0 434.496 4.161 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000009861208 556314633 /nfs/dbraw/zinc/31/46/33/556314633.db2.gz WXEHXSHIDHNNIQ-QHCPKHFHSA-N 0 0 430.552 4.390 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000003073703 556336897 /nfs/dbraw/zinc/33/68/97/556336897.db2.gz JOVBLBVPFDTGNS-NRFANRHFSA-N 0 0 441.524 4.046 50 30 IIEARN C=CCN(CC(=O)Nc1c(C)cccc1C(C)C)S(=O)(=O)c1ccc(OCC)cc1 ZINC000032957892 556446986 /nfs/dbraw/zinc/44/69/86/556446986.db2.gz DDAYFFBYHKBBNY-UHFFFAOYSA-N 0 0 430.570 4.333 50 30 IIEARN C=CCn1c(SCCC(=O)Nc2cccc(F)c2)nnc1[C@H]1COc2ccccc2O1 ZINC000032871053 556472291 /nfs/dbraw/zinc/47/22/91/556472291.db2.gz WHSAQNBVCIWJKJ-LJQANCHMSA-N 0 0 440.500 4.237 50 30 IIEARN N#Cc1ccc(C(F)(F)F)nc1N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O ZINC000072301701 556525534 /nfs/dbraw/zinc/52/55/34/556525534.db2.gz ZDTLTKJWHGFWOA-CQSZACIVSA-N 0 0 426.345 4.181 50 30 IIEARN O=C(ON=C1C=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C1)c1ccc(Cl)cc1 ZINC000015856990 556557956 /nfs/dbraw/zinc/55/79/56/556557956.db2.gz IOOSMNZTBKIHSR-UHFFFAOYSA-N 0 0 425.784 4.100 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(F)cc2)Nc2cc(C)ccc2OC)c1C ZINC000032972071 556589830 /nfs/dbraw/zinc/58/98/30/556589830.db2.gz YXUQKRLGLYZVSR-UHFFFAOYSA-N 0 0 437.519 4.374 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972076 556589845 /nfs/dbraw/zinc/58/98/45/556589845.db2.gz NNLDCEUURPMTAT-UHFFFAOYSA-N 0 0 437.519 4.456 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(OC)cc2)NCc2c(C)nn(CC)c2C)cc1 ZINC000032972244 556590111 /nfs/dbraw/zinc/59/01/11/556590111.db2.gz GTMJENRVSVMRGE-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(C)cc2)c(C)n1 ZINC000032972891 556591610 /nfs/dbraw/zinc/59/16/10/556591610.db2.gz ODBADYGLLOHIHG-UHFFFAOYSA-N 0 0 446.555 4.266 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000016247075 556593948 /nfs/dbraw/zinc/59/39/48/556593948.db2.gz FSCBCPLIORIVAR-RBBKRZOGSA-N 0 0 439.483 4.372 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973500 556594326 /nfs/dbraw/zinc/59/43/26/556594326.db2.gz ZEGUFMMQAGTYJH-UHFFFAOYSA-N 0 0 447.583 4.493 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccc(F)c(Cl)c1 ZINC000032973726 556595578 /nfs/dbraw/zinc/59/55/78/556595578.db2.gz ZRFZDJZPZSECOF-UHFFFAOYSA-N 0 0 445.901 4.409 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3ccccc3S2(=O)=O)cc1OC ZINC000032984485 556603784 /nfs/dbraw/zinc/60/37/84/556603784.db2.gz XUKSSQQGVKHUQM-UHFFFAOYSA-N 0 0 446.484 4.225 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3ccc(C)c(C)c3)C2=O)cc1 ZINC000100567312 556620969 /nfs/dbraw/zinc/62/09/69/556620969.db2.gz QWOGUGSKXWQHPI-FQEVSTJZSA-N 0 0 425.554 4.364 50 30 IIEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000016995314 556652418 /nfs/dbraw/zinc/65/24/18/556652418.db2.gz VNBQSONCTGRHRZ-MJGXDETHSA-N 0 0 427.835 4.229 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@]21c2ccccc2NC1=O ZINC000016994395 556652536 /nfs/dbraw/zinc/65/25/36/556652536.db2.gz GDUDLMXTIQCMGZ-XMMPIXPASA-N 0 0 443.532 4.158 50 30 IIEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)c2cccs2)cc1 ZINC000017098685 556663581 /nfs/dbraw/zinc/66/35/81/556663581.db2.gz WQIMHUXYLFLXAJ-LPYMAVHISA-N 0 0 433.942 4.356 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c(C)c1 ZINC000017122513 556668428 /nfs/dbraw/zinc/66/84/28/556668428.db2.gz PBOMRUUEXZWJON-QHCPKHFHSA-N 0 0 444.487 4.186 50 30 biogenic IIEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)Cc1ccc(Br)cc1 ZINC000017749166 556679176 /nfs/dbraw/zinc/67/91/76/556679176.db2.gz SWWGIFXJSVOUAA-MOSHPQCFSA-N 0 0 428.326 4.415 50 30 IIEARN Cn1c(SCc2cc(=O)n3c4ccccc4[nH]c3c2C#N)nnc1-c1ccc(Cl)cc1 ZINC000002660461 556802791 /nfs/dbraw/zinc/80/27/91/556802791.db2.gz UFJVFCRNBIRJKM-UHFFFAOYSA-N 0 0 446.923 4.394 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019629849 556832084 /nfs/dbraw/zinc/83/20/84/556832084.db2.gz YRQJSHGZUITBET-PEBXRYMYSA-N 0 0 439.533 4.300 50 30 IIEARN C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc1 ZINC000033138559 556869809 /nfs/dbraw/zinc/86/98/09/556869809.db2.gz RWNZQEWGCPGFNB-UHFFFAOYSA-N 0 0 439.562 4.258 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019808429 556918356 /nfs/dbraw/zinc/91/83/56/556918356.db2.gz BTCPWFPCTIBVAS-OAQYLSRUSA-N 0 0 432.480 4.233 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019880606 556936962 /nfs/dbraw/zinc/93/69/62/556936962.db2.gz QJVSFCMMEBGVQV-QHCPKHFHSA-N 0 0 432.520 4.308 50 30 IIEARN CCCCCCCCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OCCOC)cc1 ZINC000097981680 556998968 /nfs/dbraw/zinc/99/89/68/556998968.db2.gz FHPBAMPUICGZIM-OAQYLSRUSA-N 0 0 434.602 4.408 50 30 IIEARN CCCCCCCCCS(=O)(=O)N/N=C/c1ccccc1I ZINC000098001312 557012282 /nfs/dbraw/zinc/01/22/82/557012282.db2.gz FXHLWLAORQAGIF-NBVRZTHBSA-N 0 0 436.359 4.295 50 30 IIEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1n[nH]c(C=Cc2ccc(F)cc2)n1 ZINC000098002993 557012494 /nfs/dbraw/zinc/01/24/94/557012494.db2.gz ZMGVQYQCDQNAQS-YVMONPNESA-N 0 0 429.502 4.099 50 30 IIEARN CCCCCCCCOc1cccc(OCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1 ZINC000010708624 557019461 /nfs/dbraw/zinc/01/94/61/557019461.db2.gz VXBGAZOARQZKJI-UHFFFAOYSA-N 0 0 434.558 4.091 50 30 IIEARN O=C([O-])c1cccc(NC(=[NH+]Cc2ccccc2)N2CCN(Cc3cccc(F)c3)CC2)c1 ZINC000046021877 557021307 /nfs/dbraw/zinc/02/13/07/557021307.db2.gz QQWAQWYPPSQWJZ-UHFFFAOYSA-N 0 0 446.526 4.119 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Cl)cc2C)c1 ZINC000046126816 557038432 /nfs/dbraw/zinc/03/84/32/557038432.db2.gz WIKAVPURGZZJIU-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Br)c2)c1 ZINC000046126753 557038461 /nfs/dbraw/zinc/03/84/61/557038461.db2.gz RFYMMQJFIPAETH-UHFFFAOYSA-N 0 0 439.313 4.251 50 30 IIEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)c(F)c1 ZINC000046129409 557039387 /nfs/dbraw/zinc/03/93/87/557039387.db2.gz UPYJZAPZEBZULS-HNNXBMFYSA-N 0 0 438.272 4.104 50 30 IIEARN Cc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)cc1C ZINC000046132704 557042651 /nfs/dbraw/zinc/04/26/51/557042651.db2.gz DEVVCWLIEFLJAV-IBGZPJMESA-N 0 0 430.346 4.443 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)ccc1C ZINC000046132931 557043088 /nfs/dbraw/zinc/04/30/88/557043088.db2.gz KKGUHYMUVFKZAZ-LJQANCHMSA-N 0 0 442.947 4.292 50 30 IIEARN COc1ccc(-c2nnc(COc3cccc(NC(=O)c4ccc(C#N)cc4)c3)o2)cc1 ZINC000033307362 557086764 /nfs/dbraw/zinc/08/67/64/557086764.db2.gz CNNULBHYYPIRFR-UHFFFAOYSA-N 0 0 426.432 4.448 50 30 IIEARN CCCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)Cc1nnc(-c2ccco2)o1 ZINC000024716437 557124865 /nfs/dbraw/zinc/12/48/65/557124865.db2.gz OZMAHWWKMGFGGJ-AWEZNQCLSA-N 0 0 439.541 4.238 50 30 IIEARN COc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)ccc1C#N ZINC000000662025 557131186 /nfs/dbraw/zinc/13/11/86/557131186.db2.gz FMOXDLYUHZQRFQ-UHFFFAOYSA-N 0 0 435.505 4.377 50 30 IIEARN C=CCN(C(=O)c1ccc2c(c1)nnn2CC)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000014724133 557137795 /nfs/dbraw/zinc/13/77/95/557137795.db2.gz MDSWBWLSGKVGAJ-UHFFFAOYSA-N 0 0 434.481 4.316 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(O)cc1 ZINC000000702960 557138192 /nfs/dbraw/zinc/13/81/92/557138192.db2.gz ATFCHVLACRCXAN-JOCHJYFZSA-N 0 0 443.459 4.004 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000796014 557204536 /nfs/dbraw/zinc/20/45/36/557204536.db2.gz DMFFTBJDDXUOMK-QFIPXVFZSA-N 0 0 433.460 4.118 50 30 IIEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4F)CC3)C2=O)cc1 ZINC000101033552 557214867 /nfs/dbraw/zinc/21/48/67/557214867.db2.gz PKGZLDOAVZHJHD-FVDSYPCUSA-N 0 0 428.511 4.381 50 30 IIEARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(OC)cc1 ZINC000097466892 557218863 /nfs/dbraw/zinc/21/88/63/557218863.db2.gz NZPSVDAGZKLVSW-HEIFMEGOSA-N 0 0 443.481 4.245 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000100133343 557241845 /nfs/dbraw/zinc/24/18/45/557241845.db2.gz YHVDRDASVCDIEZ-QRWLVFNGSA-N 0 0 429.563 4.361 50 30 IIEARN CC1(C)CC(=O)C(=CNCC2CCN(C(=S)Nc3cccc(Cl)c3)CC2)C(=O)C1 ZINC000100630275 557266669 /nfs/dbraw/zinc/26/66/69/557266669.db2.gz BNTZUTFUGCRDLO-UHFFFAOYSA-N 0 0 434.005 4.181 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cccc(OC)c1OC ZINC000101284443 557267640 /nfs/dbraw/zinc/26/76/40/557267640.db2.gz OWRVKVNHTCWVKU-HXUWFJFHSA-N 0 0 428.533 4.488 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000101288068 557268347 /nfs/dbraw/zinc/26/83/47/557268347.db2.gz PSEXHXLEOFYVSC-HOGKFDNTSA-N 0 0 446.459 4.183 50 30 IIEARN CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@H]1[S@](=O)CCCCCCCC ZINC000101362224 557276987 /nfs/dbraw/zinc/27/69/87/557276987.db2.gz GJEMEMLEWOKQCH-CVFFRKHJSA-N 0 0 440.737 4.370 50 30 IIEARN COC(=O)C1=C(Nc2cccc(Cl)c2)SC(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000101728204 557296289 /nfs/dbraw/zinc/29/62/89/557296289.db2.gz XXWIIXKPMZJFLQ-OVCLIPMQSA-N 0 0 432.841 4.107 50 30 IIEARN O=C(Nc1ccc(NC(=O)[C@](F)(Cl)C(F)(F)F)cc1)[C@](F)(Cl)C(F)(F)F ZINC000102061818 557312501 /nfs/dbraw/zinc/31/25/01/557312501.db2.gz WZVREIUIWNWSLU-NXEZZACHSA-N 0 0 433.082 4.497 50 30 IIEARN N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000014181055 557313618 /nfs/dbraw/zinc/31/36/18/557313618.db2.gz RMARIEPWAZCOFV-UHFFFAOYSA-N 0 0 431.517 4.042 50 30 IIEARN N#Cc1ccc(CS(=O)(=O)N[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1 ZINC000014201046 557316477 /nfs/dbraw/zinc/31/64/77/557316477.db2.gz XSGUXRLSJWNLHD-NRFANRHFSA-N 0 0 428.460 4.369 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@H]1c1ccccc1F ZINC000102258442 557316938 /nfs/dbraw/zinc/31/69/38/557316938.db2.gz MXMHPVNTGYEBEW-NRFANRHFSA-N 0 0 441.528 4.142 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCCC3)N2[C@@H]1c1ccccc1F ZINC000102258449 557316953 /nfs/dbraw/zinc/31/69/53/557316953.db2.gz MXMHPVNTGYEBEW-OAQYLSRUSA-N 0 0 441.528 4.142 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102368910 557318265 /nfs/dbraw/zinc/31/82/65/557318265.db2.gz VPQGAOVIMOTTAP-MOBKVPTQSA-N 0 0 432.476 4.392 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cccc(C)c2)c(C)n1 ZINC000032972899 557319834 /nfs/dbraw/zinc/31/98/34/557319834.db2.gz QILUPNQTOPYFEO-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000002848549 557320246 /nfs/dbraw/zinc/32/02/46/557320246.db2.gz IKKKZLDPAWQAHL-UHFFFAOYSA-N 0 0 438.553 4.193 50 30 IIEARN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102487662 557331424 /nfs/dbraw/zinc/33/14/24/557331424.db2.gz LEDSUPVVHINCAV-AYWGPLOBSA-N 0 0 428.488 4.492 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102530259 557342279 /nfs/dbraw/zinc/34/22/79/557342279.db2.gz GOQSEFGMJBWLTD-LIBXPZIFSA-N 0 0 435.520 4.419 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000102563177 557354382 /nfs/dbraw/zinc/35/43/82/557354382.db2.gz WQBGYEMABGEJMZ-MRJHHRETSA-N 0 0 430.416 4.230 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102693843 557364643 /nfs/dbraw/zinc/36/46/43/557364643.db2.gz SZPSQGHEHDLBBI-MOBKVPTQSA-N 0 0 432.451 4.241 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102707288 557367229 /nfs/dbraw/zinc/36/72/29/557367229.db2.gz WSSXLWSBVLLSPW-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102707285 557367276 /nfs/dbraw/zinc/36/72/76/557367276.db2.gz WSSXLWSBVLLSPW-MOBKVPTQSA-N 0 0 448.475 4.407 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000102708100 557367557 /nfs/dbraw/zinc/36/75/57/557367557.db2.gz ASPMIFPNVORWIU-HOGKFDNTSA-N 0 0 430.460 4.115 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000102797413 557388711 /nfs/dbraw/zinc/38/87/11/557388711.db2.gz DZKMCVKXYJVOOL-MOBKVPTQSA-N 0 0 432.451 4.241 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 ZINC000102799558 557389844 /nfs/dbraw/zinc/38/98/44/557389844.db2.gz VGLINGIOPYMULF-HOGKFDNTSA-N 0 0 433.435 4.469 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102895201 557406095 /nfs/dbraw/zinc/40/60/95/557406095.db2.gz GHXUIHSOCWJJEG-MRJHHRETSA-N 0 0 430.416 4.364 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102896930 557411106 /nfs/dbraw/zinc/41/11/06/557411106.db2.gz TVIBJXIREGQVQO-MOBKVPTQSA-N 0 0 448.475 4.407 50 30 IIEARN O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Br ZINC000103641507 557440464 /nfs/dbraw/zinc/44/04/64/557440464.db2.gz BAWKTFNZWIXBKX-QOCHGBHMSA-N 0 0 426.291 4.493 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000104117348 557450664 /nfs/dbraw/zinc/45/06/64/557450664.db2.gz QDCYYZCLWQGUJX-MOBKVPTQSA-N 0 0 431.444 4.036 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104130379 557450950 /nfs/dbraw/zinc/45/09/50/557450950.db2.gz WALQGOWJAIVHLY-JBCNATCCSA-N 0 0 430.416 4.230 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000104197883 557452915 /nfs/dbraw/zinc/45/29/15/557452915.db2.gz HVCYDIBZADLBHJ-YDJIHCHBSA-N 0 0 449.850 4.265 50 30 IIEARN CN(C)c1cccc(C(=O)N/C(=N/c2ccc(F)c(Cl)c2)NCc2ccncc2)c1 ZINC000045939464 557548371 /nfs/dbraw/zinc/54/83/71/557548371.db2.gz FKVLNGPHKWBNRW-UHFFFAOYSA-N 0 0 425.895 4.147 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccncc2)Nc2cc(C)cc(C)c2)cc(OC)c1OC ZINC000045940223 557548867 /nfs/dbraw/zinc/54/88/67/557548867.db2.gz KVMBDOHEXWYKCU-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000003621127 562936846 /nfs/dbraw/zinc/93/68/46/562936846.db2.gz NIGSCYQOJGKMFB-CQSZACIVSA-N 0 0 431.583 4.027 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009425137 562970486 /nfs/dbraw/zinc/97/04/86/562970486.db2.gz ZZPSDNDOCGFACR-CMJOXMDJSA-N 0 0 444.462 4.323 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000016945873 563021129 /nfs/dbraw/zinc/02/11/29/563021129.db2.gz BRTVXPMSHMUDHY-QFIPXVFZSA-N 0 0 433.460 4.384 50 30 IIEARN Cc1c(N=Cc2c[nH]nc2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000000972659 568647782 /nfs/dbraw/zinc/64/77/82/568647782.db2.gz VOMDWYYCVOXVGQ-FSJBWODESA-N 0 0 436.313 4.388 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)sc2C1 ZINC000034875405 568738596 /nfs/dbraw/zinc/73/85/96/568738596.db2.gz MTFWTHHXGZUZHX-OAHLLOKOSA-N 0 0 428.989 4.159 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000003628337 568751990 /nfs/dbraw/zinc/75/19/90/568751990.db2.gz LQEVKOQELQIURV-OAQYLSRUSA-N 0 0 433.504 4.366 50 30 IIEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000004144339 568781954 /nfs/dbraw/zinc/78/19/54/568781954.db2.gz MLAQSFSNYZQTEL-QHCPKHFHSA-N 0 0 428.492 4.205 50 30 IIEARN O=C(ON1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1cccc(Cl)c1 ZINC000001383937 568784279 /nfs/dbraw/zinc/78/42/79/568784279.db2.gz GOYBXSVMHRLAGF-LIKPIUCQSA-N 0 0 429.859 4.304 50 30 IIEARN Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1nc2n(c1C#N)CCS2 ZINC000084028840 568790231 /nfs/dbraw/zinc/79/02/31/568790231.db2.gz ZMIMQYVQHMKWOH-UHFFFAOYSA-N 0 0 440.326 4.246 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1F ZINC000016729326 568792347 /nfs/dbraw/zinc/79/23/47/568792347.db2.gz MSOYSQGXDAKJIE-NRFANRHFSA-N 0 0 436.414 4.147 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731462 568792547 /nfs/dbraw/zinc/79/25/47/568792547.db2.gz JCRFLDDBLSWAIN-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016731107 568792564 /nfs/dbraw/zinc/79/25/64/568792564.db2.gz UEIMWDUTYCZLEP-FQEVSTJZSA-N 0 0 436.395 4.414 50 30 IIEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(Br)ccc2F)cc1 ZINC000016807942 568793188 /nfs/dbraw/zinc/79/31/88/568793188.db2.gz FYGMRQPTFZSBCR-KEBDBYFISA-N 0 0 436.310 4.112 50 30 IIEARN Cc1cccc(C2N=NC(=S)N2CCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1 ZINC000012781860 568801154 /nfs/dbraw/zinc/80/11/54/568801154.db2.gz YZDSNEZSSPWBKW-UHFFFAOYSA-N 0 0 444.482 4.119 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(OC)cc1 ZINC000100951288 568803776 /nfs/dbraw/zinc/80/37/76/568803776.db2.gz FSAYAXSFTIBYDJ-SFHVURJKSA-N 0 0 441.553 4.231 50 30 IIEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(F)cc1 ZINC000005065648 568804126 /nfs/dbraw/zinc/80/41/26/568804126.db2.gz LOCZDKZUSKXFOG-UHFFFAOYSA-N 0 0 426.561 4.447 50 30 IIEARN C=CCOc1ccc(/C=C2\C(=O)N(CCCC)C(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000008431338 568812951 /nfs/dbraw/zinc/81/29/51/568812951.db2.gz VQVFCJKXJQJPRG-FCDQGJHFSA-N 0 0 432.520 4.468 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1OC ZINC000009289950 568818417 /nfs/dbraw/zinc/81/84/17/568818417.db2.gz PUBLMOIIUOOPNM-CQSZACIVSA-N 0 0 429.571 4.332 50 30 IIEARN C=CCNc1cc(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1[N+](=O)[O-] ZINC000009971752 568819476 /nfs/dbraw/zinc/81/94/76/568819476.db2.gz ZWFKXDHOVHPTNS-UHFFFAOYSA-N 0 0 438.572 4.448 50 30 IIEARN C=CCC1(CC=C)CCCCN1Cc1cnc(S(=O)(=O)CC(C)(C)C)n1CCOC ZINC000015076631 568828016 /nfs/dbraw/zinc/82/80/16/568828016.db2.gz GIHDBHRJTIJPDE-UHFFFAOYSA-N 0 0 437.650 4.226 50 30 IIEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCCC)c(=O)n3n2)cc1 ZINC000016736560 568830206 /nfs/dbraw/zinc/83/02/06/568830206.db2.gz IRXCVIPZKHGICO-PGMHBOJBSA-N 0 0 433.533 4.109 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc3c(c2c1=O)CCC3 ZINC000000641570 568832068 /nfs/dbraw/zinc/83/20/68/568832068.db2.gz GGNSYGFOHLKMOF-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1 ZINC000002137135 568834674 /nfs/dbraw/zinc/83/46/74/568834674.db2.gz FBKAKBVBRFIORU-UHFFFAOYSA-N 0 0 442.581 4.499 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccncc1 ZINC000002371679 568835174 /nfs/dbraw/zinc/83/51/74/568835174.db2.gz QBMGMOZAQMWTDZ-UHFFFAOYSA-N 0 0 444.358 4.328 50 30 IIEARN C=C[C@@]1([C@@H](/C=C\I)OCc2ccc(OC)cc2)COC(C)(C)O1 ZINC000043763068 568843151 /nfs/dbraw/zinc/84/31/51/568843151.db2.gz ABPAGQBVBHSPBX-PJDFAFLYSA-N 0 0 430.282 4.237 50 30 IIEARN CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000015838487 568844471 /nfs/dbraw/zinc/84/44/71/568844471.db2.gz MUPHQEGQZOVWMZ-MRXNPFEDSA-N 0 0 436.537 4.171 50 30 IIEARN CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1c(Cl)cccc1Cl ZINC000006143375 568845603 /nfs/dbraw/zinc/84/56/03/568845603.db2.gz OHIWQTMRXIPDMN-AUEPDCJTSA-N 0 0 448.310 4.204 50 30 IIEARN C=CCOc1c(Br)cc(C=C2SC(=S)NC2=O)cc1Br ZINC000017099366 568850821 /nfs/dbraw/zinc/85/08/21/568850821.db2.gz PXJIXSWQGQJNBZ-UXBLZVDNSA-N 0 0 435.162 4.265 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2OC(F)(F)F)nnc1-c1cccnc1 ZINC000020171431 568855657 /nfs/dbraw/zinc/85/56/57/568855657.db2.gz PDRKVPBOZADOTH-UHFFFAOYSA-N 0 0 435.431 4.156 50 30 IIEARN COc1cc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)ccc1OC(C)C ZINC000016037864 568868505 /nfs/dbraw/zinc/86/85/05/568868505.db2.gz ZZKAOIBBAKYKHH-GVAUOCQISA-N 0 0 427.504 4.473 50 30 IIEARN COc1ccc2c(c1)c(C(=O)NCCCc1[nH]nc(N)c1C#N)c(C)n2C1CCCCC1 ZINC000016097407 568870075 /nfs/dbraw/zinc/87/00/75/568870075.db2.gz GXLUYRXHRYLNMB-UHFFFAOYSA-N 0 0 434.544 4.003 50 30 IIEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)c(Cl)cc1OC ZINC000006195723 568876861 /nfs/dbraw/zinc/87/68/61/568876861.db2.gz SOKPRPHPPUPLHJ-HXUWFJFHSA-N 0 0 439.895 4.489 50 30 IIEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)CCc1nc(-c2ccccc2)no1 ZINC000102899632 568890146 /nfs/dbraw/zinc/89/01/46/568890146.db2.gz BEPSMCNGGGUQBH-QNGOZBTKSA-N 0 0 431.492 4.093 50 30 IIEARN O=C(Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccco1)c1ccco1 ZINC000239159571 568910637 /nfs/dbraw/zinc/91/06/37/568910637.db2.gz MJLIHHXCAKOMAH-UHFFFAOYSA-N 0 0 425.400 4.351 50 30 IIEARN CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21 ZINC000001889206 568917660 /nfs/dbraw/zinc/91/76/60/568917660.db2.gz HFUFWSSNRCFJOO-ZCXUNETKSA-N 0 0 431.275 4.047 50 30 IIEARN CCOc1ccccc1-c1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n[nH]1 ZINC000006573741 568931533 /nfs/dbraw/zinc/93/15/33/568931533.db2.gz NXRLNQFBUHWNBC-UHFFFAOYSA-N 0 0 439.566 4.413 50 30 IIEARN CCCCC(=O)N[C@@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F ZINC000002050540 568940331 /nfs/dbraw/zinc/94/03/31/568940331.db2.gz KJNMVACUDHDZOI-GOSISDBHSA-N 0 0 431.480 4.039 50 30 IIEARN CC(C)C(=O)N1CCS[C@]12c1cc(Cl)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167394 568967609 /nfs/dbraw/zinc/96/76/09/568967609.db2.gz MIQXPTMEKLJXKR-QFIPXVFZSA-N 0 0 425.941 4.143 50 30 IIEARN COc1ccccc1NC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C ZINC000002072174 569162153 /nfs/dbraw/zinc/16/21/53/569162153.db2.gz CYHQAPKLXHQOJT-UHFFFAOYSA-N 0 0 436.449 4.350 50 30 IIEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ncc(C)s3)n2)cc1OC ZINC000002118491 569181903 /nfs/dbraw/zinc/18/19/03/569181903.db2.gz QJNXYXDPAJYUMQ-UHFFFAOYSA-N 0 0 426.523 4.133 50 30 IIEARN O=S(=O)(c1ccc(N=Cc2cc(Br)ccc2O)cc1)N1CCCCCC1 ZINC000252460781 569184607 /nfs/dbraw/zinc/18/46/07/569184607.db2.gz IEIAPWUXOWYOCM-UHFFFAOYSA-N 0 0 437.359 4.470 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c1OC ZINC000002155772 569187581 /nfs/dbraw/zinc/18/75/81/569187581.db2.gz HCEYTBGUFZZWOD-YVNNLAQVSA-N 0 0 446.411 4.268 50 30 biogenic IIEARN CCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=NO)c3ccccc32)cc1 ZINC000252593666 569192788 /nfs/dbraw/zinc/19/27/88/569192788.db2.gz BLFGYNNFNVQHRM-ZCOIRKDISA-N 0 0 438.483 4.096 50 30 IIEARN CCOC(=O)[C@@H]1CC(N=Nc2ccccc2)[C@@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000252619962 569198705 /nfs/dbraw/zinc/19/87/05/569198705.db2.gz LUZLKCUFEJJPFR-BGYRXZFFSA-N 0 0 436.512 4.075 50 30 IIEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cccc(OCC)c3O)C(=O)N2C)cc1 ZINC000252621758 569201763 /nfs/dbraw/zinc/20/17/63/569201763.db2.gz NGDPULIVWLWHQJ-ZMDRFMMPSA-N 0 0 426.494 4.201 50 30 IIEARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])SC1=Nc1ccc(OC)cc1 ZINC000252622640 569201842 /nfs/dbraw/zinc/20/18/42/569201842.db2.gz NZPSVDAGZKLVSW-AXLQFZPTSA-N 0 0 443.481 4.245 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC(C)=O)SC1=Nc1ccc(C)c(C)c1 ZINC000252639501 569208326 /nfs/dbraw/zinc/20/83/26/569208326.db2.gz YKSSLJJKWBVOHZ-FQEVSTJZSA-N 0 0 439.537 4.209 50 30 IIEARN CN(C)c1ccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002234346 569211434 /nfs/dbraw/zinc/21/14/34/569211434.db2.gz FMNBPZOUINKISU-LQKURTRISA-N 0 0 449.518 4.367 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(OC)cccc1OC ZINC000253425866 569267053 /nfs/dbraw/zinc/26/70/53/569267053.db2.gz FFCNLIKDUFNZCB-SBUREZEXSA-N 0 0 440.492 4.040 50 30 IIEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3F)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000027547360 569271272 /nfs/dbraw/zinc/27/12/72/569271272.db2.gz ARLQUXGZCDYKSM-JOCHJYFZSA-N 0 0 440.446 4.286 50 30 IIEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000253498701 569283169 /nfs/dbraw/zinc/28/31/69/569283169.db2.gz MGAZFFQYKGEHGK-ZKWMMZAPSA-N 0 0 446.584 4.386 50 30 biogenic IIEARN C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S/C1=N/c1nccs1 ZINC000002356767 569286015 /nfs/dbraw/zinc/28/60/15/569286015.db2.gz KDFQGOKQDNDKGE-ZGAUPBLRSA-N 0 0 447.339 4.018 50 30 IIEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000009328300 569295544 /nfs/dbraw/zinc/29/55/44/569295544.db2.gz VOZYBYXBMZEZED-OAQYLSRUSA-N 0 0 447.564 4.272 50 30 IIEARN Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2)c3=O)c1 ZINC000002401679 569299668 /nfs/dbraw/zinc/29/96/68/569299668.db2.gz UXBOXRAXVGLAAX-RWPZCVJISA-N 0 0 430.471 4.474 50 30 IIEARN C=CCOC(=O)COc1ccc2c(c1)occ(Oc1ccccc1Br)c2=O ZINC000002427618 569302598 /nfs/dbraw/zinc/30/25/98/569302598.db2.gz GNWBBEAVSGDWBO-UHFFFAOYSA-N 0 0 431.238 4.456 50 30 IIEARN Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000013027328 569307344 /nfs/dbraw/zinc/30/73/44/569307344.db2.gz ORPOQRHKJKVJFS-HNNXBMFYSA-N 0 0 431.945 4.336 50 30 IIEARN C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013163873 569312332 /nfs/dbraw/zinc/31/23/32/569312332.db2.gz VTWVBPQTWNMBHZ-ZDUSSCGKSA-N 0 0 438.582 4.198 50 30 IIEARN CCOc1cc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc(Br)c1O ZINC000328595449 569317693 /nfs/dbraw/zinc/31/76/93/569317693.db2.gz VISZKSMRCNJBJB-CQSZACIVSA-N 0 0 429.355 4.247 50 30 IIEARN N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SC[C@H](O)CN1CCOCC1 ZINC000019830859 569330162 /nfs/dbraw/zinc/33/01/62/569330162.db2.gz HXLYOZQOJUTWTR-GOSISDBHSA-N 0 0 437.590 4.134 50 30 IIEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)s1 ZINC000019913587 569331829 /nfs/dbraw/zinc/33/18/29/569331829.db2.gz BLALSJCGFCYWNO-UHFFFAOYSA-N 0 0 441.607 4.069 50 30 IIEARN CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4[NH2+]CCC(=O)[O-])no2)cc1C#N ZINC000095630867 569374977 /nfs/dbraw/zinc/37/49/77/569374977.db2.gz WNDDDFYFTSGSEC-HXUWFJFHSA-N 0 0 432.480 4.114 50 30 in-vitro IIEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)cc1)c1cccs1 ZINC000027987561 569405307 /nfs/dbraw/zinc/40/53/07/569405307.db2.gz YZQYFXVCZBAJOY-DENIHFKCSA-N 0 0 448.544 4.335 50 30 IIEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2c[nH]c3ccccc32)o1 ZINC000002619326 569410672 /nfs/dbraw/zinc/41/06/72/569410672.db2.gz MUHFOFLWJGJQRU-UHFFFAOYSA-N 0 0 433.493 4.265 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2sc(C)c(C)c2c1=O ZINC000002619518 569410687 /nfs/dbraw/zinc/41/06/87/569410687.db2.gz BPCUBYMQZZFFRO-OAHLLOKOSA-N 0 0 443.594 4.066 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O ZINC000002623299 569411450 /nfs/dbraw/zinc/41/14/50/569411450.db2.gz BQQATVPWWQHEOR-AWEZNQCLSA-N 0 0 429.567 4.397 50 30 IIEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000003042806 569438496 /nfs/dbraw/zinc/43/84/96/569438496.db2.gz ANDACMKHZNHTIL-QLYXXIJNSA-N 0 0 434.496 4.072 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2c(F)cccc2Cl)c1C#N ZINC000057751486 569441261 /nfs/dbraw/zinc/44/12/61/569441261.db2.gz HDIJECBHTLNNJO-UHFFFAOYSA-N 0 0 428.895 4.481 50 30 IIEARN C=CCNC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000003320069 569445943 /nfs/dbraw/zinc/44/59/43/569445943.db2.gz ZZAFTAQXMLIQMQ-UHFFFAOYSA-N 0 0 425.282 4.123 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3ccc(Br)cc3)sc2C1 ZINC000003353763 569447523 /nfs/dbraw/zinc/44/75/23/569447523.db2.gz LPJUZQMLAZJFGZ-GFCCVEGCSA-N 0 0 447.354 4.231 50 30 IIEARN Cc1nc2nc(N3CCCC3)c(C#N)c3c4c([nH]c(n1)c23)N(c1ccc(C)c(C)c1)C(=O)C4 ZINC000003358708 569447770 /nfs/dbraw/zinc/44/77/70/569447770.db2.gz YKQQPPUJPXSOKA-UHFFFAOYSA-N 0 0 437.507 4.124 50 30 IIEARN C=CCn1c(SCC(=O)NCc2cccs2)nc2scc(-c3ccco3)c2c1=O ZINC000003360449 569447888 /nfs/dbraw/zinc/44/78/88/569447888.db2.gz GVPHAWMEQZDYBB-UHFFFAOYSA-N 0 0 443.575 4.374 50 30 IIEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1 ZINC000003426149 569450571 /nfs/dbraw/zinc/45/05/71/569450571.db2.gz ZEMRGVPMLFJNST-UHFFFAOYSA-N 0 0 428.583 4.161 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)sc2c1CCCC2 ZINC000003426468 569450612 /nfs/dbraw/zinc/45/06/12/569450612.db2.gz XMALYKTUNSRXLY-UHFFFAOYSA-N 0 0 449.488 4.139 50 30 IIEARN C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2sc3c(c2c1=O)CCCCC3 ZINC000003483405 569452383 /nfs/dbraw/zinc/45/23/83/569452383.db2.gz KZFGRLWWZNCSKP-JOCHJYFZSA-N 0 0 444.626 4.059 50 30 IIEARN Cc1ccc(C)c(S(=O)(=O)N(c2ccccc2C)S(=O)(=O)c2cccc(C#N)c2)c1 ZINC000003504173 569452855 /nfs/dbraw/zinc/45/28/55/569452855.db2.gz FAPOXTDXAGTCHX-UHFFFAOYSA-N 0 0 440.546 4.068 50 30 IIEARN N#Cc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 ZINC000003530223 569453316 /nfs/dbraw/zinc/45/33/16/569453316.db2.gz ZYPVQUGFUYGYBB-UHFFFAOYSA-N 0 0 432.929 4.133 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)OCO5)CC(=O)O4)C2=O)cc1 ZINC000217891402 569454550 /nfs/dbraw/zinc/45/45/50/569454550.db2.gz OIUSUDTXTCDLGM-CIQOZVAXSA-N 0 0 442.423 4.481 50 30 biogenic IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)sc2C1 ZINC000003621120 569455136 /nfs/dbraw/zinc/45/51/36/569455136.db2.gz KEBQSBBHQQVYRG-OAHLLOKOSA-N 0 0 443.594 4.171 50 30 IIEARN C#CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032070390 569459188 /nfs/dbraw/zinc/45/91/88/569459188.db2.gz HBNPDQGRSXUQJM-XMMPIXPASA-N 0 0 439.500 4.048 50 30 IIEARN C=CCN1c2ccccc2[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032091832 569459628 /nfs/dbraw/zinc/45/96/28/569459628.db2.gz MWWYXEKVSPQGQF-QHCPKHFHSA-N 0 0 427.489 4.292 50 30 IIEARN N#Cc1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 ZINC000038693426 569466740 /nfs/dbraw/zinc/46/67/40/569466740.db2.gz VWOBKTMLJBALFV-UHFFFAOYSA-N 0 0 435.480 4.091 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(F)c1 ZINC000008663931 569469967 /nfs/dbraw/zinc/46/99/67/569469967.db2.gz DXFSTDGUVQHOLG-VGLIXDPASA-N 0 0 436.306 4.178 50 30 IIEARN CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc21 ZINC000008836227 569478002 /nfs/dbraw/zinc/47/80/02/569478002.db2.gz PTYFBMJHPIISAH-LQKURTRISA-N 0 0 444.539 4.368 50 30 IIEARN C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)cc1 ZINC000008845289 569478738 /nfs/dbraw/zinc/47/87/38/569478738.db2.gz BQQXWKBYMJRMFU-DEOSSOPVSA-N 0 0 433.508 4.319 50 30 IIEARN Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000008882718 569482976 /nfs/dbraw/zinc/48/29/76/569482976.db2.gz PXPYJPSZPUCGGP-UHFFFAOYSA-N 0 0 427.526 4.083 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000008894856 569483714 /nfs/dbraw/zinc/48/37/14/569483714.db2.gz VYONXFZKNKEBHI-QFIPXVFZSA-N 0 0 446.459 4.339 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1 ZINC000009067040 569499954 /nfs/dbraw/zinc/49/99/54/569499954.db2.gz GTKWXYVTDDLLRE-QFIPXVFZSA-N 0 0 438.524 4.040 50 30 IIEARN N#Cc1cccc(NC(=O)CN(CC(=O)Nc2cccc(C#N)c2)c2ccc3c(c2)CCC3)c1 ZINC000009117687 569503216 /nfs/dbraw/zinc/50/32/16/569503216.db2.gz VWKGTYKSRLMMBW-UHFFFAOYSA-N 0 0 449.514 4.002 50 30 IIEARN C=CCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1nc(-c2ccccc2)cs1 ZINC000009154707 569508239 /nfs/dbraw/zinc/50/82/39/569508239.db2.gz GXSKFANUMNLJAD-UHFFFAOYSA-N 0 0 429.479 4.156 50 30 IIEARN N#Cc1nc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCCCCC1 ZINC000009158738 569508556 /nfs/dbraw/zinc/50/85/56/569508556.db2.gz ONVKXNGIADQYLX-NBVRZTHBSA-N 0 0 438.578 4.371 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc2OCC(C)(C)C1=O ZINC000009166846 569508947 /nfs/dbraw/zinc/50/89/47/569508947.db2.gz BLTYKYGRYQOBRE-UHFFFAOYSA-N 0 0 428.554 4.378 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnnn1-c1ccc3ccccc3c1)CCCC2 ZINC000009190519 569510603 /nfs/dbraw/zinc/51/06/03/569510603.db2.gz GOWZZMOKPCMSPY-UHFFFAOYSA-N 0 0 446.561 4.358 50 30 IIEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000009192133 569510674 /nfs/dbraw/zinc/51/06/74/569510674.db2.gz SJPWXHQXOVHFOB-ZTPSMGMTSA-N 0 0 447.281 4.404 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000009272023 569517864 /nfs/dbraw/zinc/51/78/64/569517864.db2.gz DKBSWNPLUYILGL-AZUAARDMSA-N 0 0 427.884 4.106 50 30 IIEARN CCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009272216 569517889 /nfs/dbraw/zinc/51/78/89/569517889.db2.gz WQJSKPSPXDJVHT-OJIBODITSA-N 0 0 426.498 4.238 50 30 IIEARN CCCCc1ccc(NC[C@H](O)Cn2c3ccccc3n3c2c(C#N)c(C)cc3=O)cc1 ZINC000009293250 569520148 /nfs/dbraw/zinc/52/01/48/569520148.db2.gz MJCWNBDQYDMLSI-NRFANRHFSA-N 0 0 428.536 4.250 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cc2ccccc2o1 ZINC000009302813 569520895 /nfs/dbraw/zinc/52/08/95/569520895.db2.gz YTCQULXULKNPJB-UHFFFAOYSA-N 0 0 438.538 4.337 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F ZINC000009303746 569521059 /nfs/dbraw/zinc/52/10/59/569521059.db2.gz CNDXDPHNFMTBPS-ZDUSSCGKSA-N 0 0 426.473 4.118 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 ZINC000009354177 569525012 /nfs/dbraw/zinc/52/50/12/569525012.db2.gz SRYGCURNQLJXEM-WAIKUNEKSA-N 0 0 429.472 4.424 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000009374748 569527207 /nfs/dbraw/zinc/52/72/07/569527207.db2.gz BJRIOQOUSUEXAG-WAIKUNEKSA-N 0 0 435.520 4.358 50 30 biogenic IIEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000009375060 569527236 /nfs/dbraw/zinc/52/72/36/569527236.db2.gz LMSHCQQVSREBAA-FQEVSTJZSA-N 0 0 448.500 4.260 50 30 IIEARN CSc1nn(-c2ccccc2)c(NC(=O)COc2cccc3c2OC(C)(C)C3)c1C#N ZINC000009398984 569529273 /nfs/dbraw/zinc/52/92/73/569529273.db2.gz ZAXVWEUEBDYNOW-UHFFFAOYSA-N 0 0 434.521 4.197 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccccc1Br ZINC000009409723 569531156 /nfs/dbraw/zinc/53/11/56/569531156.db2.gz TYFVOGIWNHIJRU-UHFFFAOYSA-N 0 0 428.286 4.336 50 30 IIEARN COc1ccccc1-n1c(C)c(C)c2c3nc(CO/N=C/c4ccccc4)nn3cnc21 ZINC000009411154 569531535 /nfs/dbraw/zinc/53/15/35/569531535.db2.gz HMGCSRTXLPGYER-LGJNPRDNSA-N 0 0 426.480 4.244 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c(OC)c1 ZINC000009422980 569532869 /nfs/dbraw/zinc/53/28/69/569532869.db2.gz QACDFMPVEGGMEJ-RMORIDSASA-N 0 0 430.460 4.067 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(COc4ccccc4)nc3c1[C@H]2c1ccco1 ZINC000009429804 569533784 /nfs/dbraw/zinc/53/37/84/569533784.db2.gz KMRLMMIYKNJZOC-NRFANRHFSA-N 0 0 442.475 4.464 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000009446540 569535962 /nfs/dbraw/zinc/53/59/62/569535962.db2.gz YJJWTEMKLFVUAO-XCLFUZPHSA-N 0 0 447.516 4.261 50 30 IIEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccc3)c2ncn1CCc1ccccc1 ZINC000009463899 569537538 /nfs/dbraw/zinc/53/75/38/569537538.db2.gz XRYYOXZVLBIRIY-STBIYBPSSA-N 0 0 444.498 4.419 50 30 IIEARN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000009491174 569540360 /nfs/dbraw/zinc/54/03/60/569540360.db2.gz AHPIMRJPOWJSIH-DEOSSOPVSA-N 0 0 439.471 4.102 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(O)c2)cc1OC ZINC000009576783 569548122 /nfs/dbraw/zinc/54/81/22/569548122.db2.gz RKDCUJJNBIDSMH-IQMFZBJNSA-N 0 0 448.475 4.370 50 30 IIEARN COc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)s2)cc1 ZINC000009645222 569556087 /nfs/dbraw/zinc/55/60/87/569556087.db2.gz CNOHAUMFNCKAAL-UHFFFAOYSA-N 0 0 443.579 4.443 50 30 IIEARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O ZINC000009670826 569558406 /nfs/dbraw/zinc/55/84/06/569558406.db2.gz XATLABYRRMJJGJ-QLXKLKPCSA-N 0 0 445.519 4.267 50 30 IIEARN CCCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000009712842 569562355 /nfs/dbraw/zinc/56/23/55/569562355.db2.gz DNKZTDVLNLMQQK-UHFFFAOYSA-N 0 0 449.374 4.457 50 30 IIEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1 ZINC000009714280 569562791 /nfs/dbraw/zinc/56/27/91/569562791.db2.gz JGUNAJUXRFISEY-UHFFFAOYSA-N 0 0 432.553 4.331 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000009721120 569563407 /nfs/dbraw/zinc/56/34/07/569563407.db2.gz JERZSGCIYRDWGK-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788864 569568024 /nfs/dbraw/zinc/56/80/24/569568024.db2.gz SULUQSLGVDGKSC-GFCCVEGCSA-N 0 0 427.555 4.396 50 30 IIEARN COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)nc2c1 ZINC000009834321 569570566 /nfs/dbraw/zinc/57/05/66/569570566.db2.gz UWFJJUGTJZMYBE-UHFFFAOYSA-N 0 0 435.509 4.234 50 30 IIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc3n2CCCCC3)c1C#N ZINC000009868065 569572264 /nfs/dbraw/zinc/57/22/64/569572264.db2.gz DGTFNMNOTCJGRV-UHFFFAOYSA-N 0 0 434.569 4.074 50 30 IIEARN Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCC4)cc1C ZINC000009937501 569573823 /nfs/dbraw/zinc/57/38/23/569573823.db2.gz KHYGPDKTWFBYEN-UHFFFAOYSA-N 0 0 427.529 4.239 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000009944580 569574107 /nfs/dbraw/zinc/57/41/07/569574107.db2.gz COIXHLNHEJUDII-GXTWGEPZSA-N 0 0 447.630 4.019 50 30 IIEARN CCCOc1ccc(Br)cc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2ncnn21 ZINC000009970889 569576232 /nfs/dbraw/zinc/57/62/32/569576232.db2.gz FXWYMLAVXJPJQI-GOSISDBHSA-N 0 0 431.334 4.488 50 30 IIEARN Cc1ccc2nc(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)n2c1 ZINC000009987668 569576759 /nfs/dbraw/zinc/57/67/59/569576759.db2.gz CITCYBKJYVYOGT-UHFFFAOYSA-N 0 0 427.485 4.383 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)COc1ccc(C#N)cc1)CC2 ZINC000009988145 569576849 /nfs/dbraw/zinc/57/68/49/569576849.db2.gz SBUKMFVNKGGTPP-DEOSSOPVSA-N 0 0 434.517 4.190 50 30 IIEARN O=C1C(=NN=c2[nH]ccs2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000013893803 569584124 /nfs/dbraw/zinc/58/41/24/569584124.db2.gz KYVZVVOQWWCVPP-MOHJPFBDSA-N 0 0 430.518 4.486 50 30 IIEARN CC(=O)c1ccc(N2C(=O)N(Cc3ccccc3C#N)c3ccccc3S2(=O)=O)cc1 ZINC000008608301 132287356 /nfs/dbraw/zinc/28/73/56/132287356.db2.gz OXUHOBUMPAHJCR-UHFFFAOYSA-N 0 0 431.473 4.096 50 30 IIEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)c2cccc(C)c21 ZINC000032093623 518265454 /nfs/dbraw/zinc/26/54/54/518265454.db2.gz AHXSAZINPGTIKD-DEOSSOPVSA-N 0 0 439.500 4.048 50 30 IIEARN C#CCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C ZINC000012909953 518278050 /nfs/dbraw/zinc/27/80/50/518278050.db2.gz FNQMODNGIYZQOK-UHFFFAOYSA-N 0 0 431.608 4.074 50 30 IIEARN C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC ZINC000002140649 518317939 /nfs/dbraw/zinc/31/79/39/518317939.db2.gz HRLSSWVGYWKSHO-UHFFFAOYSA-N 0 0 425.241 4.453 50 30 IIEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)c1 ZINC000033271654 518333513 /nfs/dbraw/zinc/33/35/13/518333513.db2.gz RTQUXRNMMHGZCG-GOSISDBHSA-N 0 0 444.516 4.285 50 30 IIEARN C=CCN(C(=O)c1cc(C2CC2)nc2onc(C)c21)c1nc(C)c(C(=O)OCC)s1 ZINC000013642105 518737249 /nfs/dbraw/zinc/73/72/49/518737249.db2.gz AUCJBXBUBXNHCM-UHFFFAOYSA-N 0 0 426.498 4.183 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)CCC ZINC000036309700 518750580 /nfs/dbraw/zinc/75/05/80/518750580.db2.gz DVEXCVLMXZPABK-UGKGYDQZSA-N 0 0 446.588 4.041 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)C1CCCC1 ZINC000036119745 518751215 /nfs/dbraw/zinc/75/12/15/518751215.db2.gz VKXZDVRKPVJYMV-QFIPXVFZSA-N 0 0 438.593 4.458 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)CC ZINC000036119280 518752203 /nfs/dbraw/zinc/75/22/03/518752203.db2.gz HTGMLXNWKXYSJY-HXUWFJFHSA-N 0 0 426.582 4.294 50 30 IIEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Sc2ccccc2)SC1=S ZINC000002200386 518824668 /nfs/dbraw/zinc/82/46/68/518824668.db2.gz BSUORMKARKHGGO-SSZFMOIBSA-N 0 0 437.571 4.233 50 30 IIEARN C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1c(C)n[nH]c1C ZINC000013573465 518830070 /nfs/dbraw/zinc/83/00/70/518830070.db2.gz NEXJAIHNTHTMGR-KAXIZBKFSA-N 0 0 427.555 4.195 50 30 IIEARN C=CCN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O ZINC000008396506 518843074 /nfs/dbraw/zinc/84/30/74/518843074.db2.gz FJESMCGZWLRZQJ-RVDMUPIBSA-N 0 0 436.274 4.304 50 30 IIEARN C=CCNC(=O)N1CCS[C@@]12c1cc(Cl)ccc1N(Cc1cccc(C)c1)C2=O ZINC000036162688 518905486 /nfs/dbraw/zinc/90/54/86/518905486.db2.gz KMZRYSYYOAAJHN-JOCHJYFZSA-N 0 0 427.957 4.292 50 30 IIEARN C=CCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccco1)CC2 ZINC000037604287 518913828 /nfs/dbraw/zinc/91/38/28/518913828.db2.gz HZWGSQCWLQOJNM-KBMIEXCESA-N 0 0 444.531 4.445 50 30 IIEARN C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2C)c1 ZINC000065059867 518942744 /nfs/dbraw/zinc/94/27/44/518942744.db2.gz XYWPNTYTYKJJPI-UHFFFAOYSA-N 0 0 437.521 4.207 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002069373 518972636 /nfs/dbraw/zinc/97/26/36/518972636.db2.gz RMLZRUKGEGVRIK-IBGZPJMESA-N 0 0 431.916 4.387 50 30 IIEARN C=CCOc1c(Br)cc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000096931805 519001540 /nfs/dbraw/zinc/00/15/40/519001540.db2.gz FFVGAADDQPFZOE-XQRVVYSFSA-N 0 0 444.281 4.250 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000001805023 519047533 /nfs/dbraw/zinc/04/75/33/519047533.db2.gz LKBYZCPLHLVHJA-QFIPXVFZSA-N 0 0 425.525 4.427 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1cccc(C)c1 ZINC000046017836 519079585 /nfs/dbraw/zinc/07/95/85/519079585.db2.gz IZYMKLBHYKDBSP-IBGZPJMESA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@H](c1ccccc1OC(C)=O)N(C(C)=O)c1ccccc1-2 ZINC000002113513 519093099 /nfs/dbraw/zinc/09/30/99/519093099.db2.gz YLTWIQYJOPTYBZ-JOCHJYFZSA-N 0 0 448.504 4.186 50 30 IIEARN C=CCc1ccc(OC[C@@H](O)Cn2nc(-c3cccs3)c3ccccc3c2=O)c(OC)c1 ZINC000022869461 519138986 /nfs/dbraw/zinc/13/89/86/519138986.db2.gz MXIXOPYAQMFIRJ-SFHVURJKSA-N 0 0 448.544 4.302 50 30 IIEARN C=CCn1c(CSCc2ccccc2F)nnc1SCC(=O)Nc1nccs1 ZINC000012379146 519190926 /nfs/dbraw/zinc/19/09/26/519190926.db2.gz FCFWNOJEHWHYCK-UHFFFAOYSA-N 0 0 435.575 4.224 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc(CC)cc2c1=O ZINC000012644826 519201178 /nfs/dbraw/zinc/20/11/78/519201178.db2.gz PBOCGYBGMFBKQA-UHFFFAOYSA-N 0 0 425.579 4.278 50 30 IIEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc3c(c2c1=O)CCC3 ZINC000009632393 519229080 /nfs/dbraw/zinc/22/90/80/519229080.db2.gz OUUVPXRFTHAODG-UHFFFAOYSA-N 0 0 441.578 4.255 50 30 IIEARN C=CCn1c(SCc2ccccc2C(=O)NC2CC2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000096291941 519245280 /nfs/dbraw/zinc/24/52/80/519245280.db2.gz XSCKSBVZFQZPSK-UHFFFAOYSA-N 0 0 435.509 4.224 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(F)c1 ZINC000009289913 519256691 /nfs/dbraw/zinc/25/66/91/519256691.db2.gz COQHABXJRPPEKA-CYBMUJFWSA-N 0 0 426.473 4.118 50 30 IIEARN C=CCn1c2ccc(NS(=O)(=O)c3ccc(Br)cc3C)cc2sc1=O ZINC000046017738 519262635 /nfs/dbraw/zinc/26/26/35/519262635.db2.gz CXVGQUXRYFWYKR-UHFFFAOYSA-N 0 0 439.356 4.121 50 30 IIEARN C=CCn1cc(Br)c(NC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)n1 ZINC000095996415 519275843 /nfs/dbraw/zinc/27/58/43/519275843.db2.gz HHBPFVSEBPRNTR-INIZCTEOSA-N 0 0 435.322 4.218 50 30 IIEARN CC(=O)C(=CN=S(C)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000013466272 519353520 /nfs/dbraw/zinc/35/35/20/519353520.db2.gz CLHPYWUPKPCTBN-JHSVMATKSA-N 0 0 432.350 4.354 50 30 IIEARN CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012730674 519820326 /nfs/dbraw/zinc/82/03/26/519820326.db2.gz UTNSMQYAVCKAPJ-IBGZPJMESA-N 0 0 436.861 4.281 50 30 IIEARN CCCCCCCOC(=O)C1=C(C)N=C2N=CNN2[C@H]1c1ccc(Br)cc1 ZINC000059515203 520058997 /nfs/dbraw/zinc/05/89/97/520058997.db2.gz PHVNPBASQGELAT-SFHVURJKSA-N 0 0 433.350 4.496 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036257733 520533811 /nfs/dbraw/zinc/53/38/11/520533811.db2.gz ZKRHQYBYQPMHCL-LDADJPATSA-N 0 0 429.469 4.387 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2cccc(C)c2O)C1=O ZINC000036301426 520534840 /nfs/dbraw/zinc/53/48/40/520534840.db2.gz FZFVFSBSBQYNMV-WOJGMQOQSA-N 0 0 441.505 4.261 50 30 IIEARN CCOc1cc(/C=C\C(=O)c2cc(C)ccc2OC(F)F)ccc1OCC(=O)N(C)C ZINC000096792386 520637852 /nfs/dbraw/zinc/63/78/52/520637852.db2.gz ZLOSQBURGNYZGG-CLFYSBASSA-N 0 0 433.451 4.358 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000006196028 520775308 /nfs/dbraw/zinc/77/53/08/520775308.db2.gz ACTCHVWIESOQHD-XMMPIXPASA-N 0 0 448.519 4.406 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000019827936 520823472 /nfs/dbraw/zinc/82/34/72/520823472.db2.gz LPRKNXLMYOXJIR-HSZRJFAPSA-N 0 0 432.476 4.349 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000012418599 520898738 /nfs/dbraw/zinc/89/87/38/520898738.db2.gz FFZXCCUEHGLCOG-MDWZMJQESA-N 0 0 442.519 4.386 50 30 IIEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2ccc(O)cc2)cc1 ZINC000064775591 521122580 /nfs/dbraw/zinc/12/25/80/521122580.db2.gz XQNMVBQJCLKWPB-QHCPKHFHSA-N 0 0 444.491 4.262 50 30 IIEARN COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1OC ZINC000013141025 521941694 /nfs/dbraw/zinc/94/16/94/521941694.db2.gz RDEXGTQGLQAJDR-IZZDOVSWSA-N 0 0 449.956 4.428 50 30 IIEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 ZINC000020573466 522007431 /nfs/dbraw/zinc/00/74/31/522007431.db2.gz IIIJOUVCTJMMOQ-RXVVDRJESA-N 0 0 433.533 4.024 50 30 IIEARN COc1cc(Br)c(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1OC ZINC000012973044 522018450 /nfs/dbraw/zinc/01/84/50/522018450.db2.gz PJBYIVVOTIPIQW-JXMROGBWSA-N 0 0 430.298 4.489 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1OC ZINC000019831408 522882940 /nfs/dbraw/zinc/88/29/40/522882940.db2.gz ZCJYIMFIXFKLEO-QKKBWIMNSA-N 0 0 439.533 4.300 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC ZINC000000847639 522883221 /nfs/dbraw/zinc/88/32/21/522883221.db2.gz YCFFKSUQPBGSCB-MZNJEOGPSA-N 0 0 433.504 4.238 50 30 IIEARN COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000001022930 522893821 /nfs/dbraw/zinc/89/38/21/522893821.db2.gz SLOVCUSGJFZOSO-LJQANCHMSA-N 0 0 426.875 4.433 50 30 IIEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccco3)cc1)=C2 ZINC000062001626 523022862 /nfs/dbraw/zinc/02/28/62/523022862.db2.gz XQIPRYWGTAYIRB-UHFFFAOYSA-N 0 0 432.476 4.261 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@@H]3C)C2=O)c(OC)c1OC ZINC000020610591 523423159 /nfs/dbraw/zinc/42/31/59/523423159.db2.gz MSEOPMLEOSBVGK-MNAFEPAFSA-N 0 0 439.508 4.409 50 30 biogenic IIEARN COc1ccc(CN=Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)c(OC)c1 ZINC000012419927 523446802 /nfs/dbraw/zinc/44/68/02/523446802.db2.gz NNVHDUMGJADKLW-FOKLQQMPSA-N 0 0 426.839 4.047 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccs1 ZINC000016383078 523667651 /nfs/dbraw/zinc/66/76/51/523667651.db2.gz MLNCGZXBMOIYRV-MPKWNAGQSA-N 0 0 443.565 4.237 50 30 IIEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020575602 524379003 /nfs/dbraw/zinc/37/90/03/524379003.db2.gz WAUDFOFVFAGSGS-UYRXBGFRSA-N 0 0 426.519 4.243 50 30 IIEARN Cc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020558844 524426584 /nfs/dbraw/zinc/42/65/84/524426584.db2.gz LXWYKVLFUZNXDF-LFVJCYFKSA-N 0 0 432.545 4.467 50 30 IIEARN Cc1cc(C)n(C2N=NC(=S)N2N=Cc2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)n1 ZINC000016268195 524499826 /nfs/dbraw/zinc/49/98/26/524499826.db2.gz NBDDVAFTILXGJX-UFFVCSGVSA-N 0 0 437.485 4.037 50 30 IIEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H]2c2cccnc2)n1 ZINC000013299135 524580059 /nfs/dbraw/zinc/58/00/59/524580059.db2.gz WHILNVUQKCINJS-MHECFPHRSA-N 0 0 440.503 4.378 50 30 IIEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@H]2c2cccnc2)n1 ZINC000009110754 524582125 /nfs/dbraw/zinc/58/21/25/524582125.db2.gz WHILNVUQKCINJS-KOSHJBKYSA-N 0 0 440.503 4.378 50 30 IIEARN COc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)cc1 ZINC000328592478 524608045 /nfs/dbraw/zinc/60/80/45/524608045.db2.gz VULRRCBIMUUIGS-HTAPYJJXSA-N 0 0 432.476 4.312 50 30 IIEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(C)c3)C2=O)cc1 ZINC000003041382 524664254 /nfs/dbraw/zinc/66/42/54/524664254.db2.gz WMGXHECSWYAODD-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC ZINC000000837284 525394275 /nfs/dbraw/zinc/39/42/75/525394275.db2.gz LWEOGRXFPIITSY-QFIPXVFZSA-N 0 0 426.509 4.158 50 30 biogenic IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009359023 525518397 /nfs/dbraw/zinc/51/83/97/525518397.db2.gz DBDQCAIEDVZWHN-JLCFBVMHSA-N 0 0 431.444 4.087 50 30 IIEARN N#Cc1ccc(CN2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1 ZINC000022785166 526615760 /nfs/dbraw/zinc/61/57/60/526615760.db2.gz DWWZVLQUISEMJZ-VWLOTQADSA-N 0 0 428.511 4.195 50 30 IIEARN N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1 ZINC000012888722 526748350 /nfs/dbraw/zinc/74/83/50/526748350.db2.gz MOFJDDZXISXVHP-UHFFFAOYSA-N 0 0 445.544 4.265 50 30 IIEARN NC(=O)COc1cccc(C=C2SC(=O)N=C2Nc2ccc(OC(F)(F)F)cc2)c1 ZINC000080332754 526893825 /nfs/dbraw/zinc/89/38/25/526893825.db2.gz YOBMMXXRCLCIAT-OQLLNIDSSA-N 0 0 437.399 4.181 50 30 IIEARN Cn1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000014407389 527144725 /nfs/dbraw/zinc/14/47/25/527144725.db2.gz ZKPBRBMXYAXLSO-FKPXTBSCSA-N 0 0 431.495 4.404 50 30 IIEARN NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=O)N=C3Nc3ccccc3)o2)cc1 ZINC000095480494 527306650 /nfs/dbraw/zinc/30/66/50/527306650.db2.gz NXDRMUYARGALQO-LDADJPATSA-N 0 0 425.491 4.326 50 30 IIEARN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NC1c2ccccc2-c2ccccc21 ZINC000012529143 527338089 /nfs/dbraw/zinc/33/80/89/527338089.db2.gz RWNGJLGEGZOBGC-UHFFFAOYSA-N 0 0 448.504 4.224 50 30 IIEARN O=C(/C=C/c1ccc(-c2ccccc2F)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012735218 527604936 /nfs/dbraw/zinc/60/49/36/527604936.db2.gz UYXTZOHITXXTNU-YRNVUSSQSA-N 0 0 441.480 4.003 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1 ZINC000000702434 555543299 /nfs/dbraw/zinc/54/32/99/555543299.db2.gz XTLUCMJDLVMQAY-HSZRJFAPSA-N 0 0 429.472 4.222 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1OC ZINC000000847641 555569969 /nfs/dbraw/zinc/56/99/69/555569969.db2.gz YCFFKSUQPBGSCB-BXKMTCNYSA-N 0 0 433.504 4.238 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000000856651 555571458 /nfs/dbraw/zinc/57/14/58/555571458.db2.gz OEWSSAKLNIGHIQ-QHCPKHFHSA-N 0 0 445.471 4.495 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000000909491 555582229 /nfs/dbraw/zinc/58/22/29/555582229.db2.gz MTDLULBPFFSKIT-QRQCRPRQSA-N 0 0 439.533 4.387 50 30 IIEARN O=C(c1ccc(Cl)c(Cl)c1)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000001101633 555629034 /nfs/dbraw/zinc/62/90/34/555629034.db2.gz YGTBHUADNHDETB-UHFFFAOYSA-N 0 0 449.721 4.281 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@H]3c3ccc(F)cc3)ccc2O1 ZINC000001108403 555629825 /nfs/dbraw/zinc/62/98/25/555629825.db2.gz IWVPXUKELYUBKX-CMJOXMDJSA-N 0 0 444.462 4.323 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(F)cc3)ccc2O1 ZINC000001108405 555629837 /nfs/dbraw/zinc/62/98/37/555629837.db2.gz IWVPXUKELYUBKX-IQMFZBJNSA-N 0 0 444.462 4.323 50 30 IIEARN S=C(N/N=C/c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)Nc1ccccc1 ZINC000001232842 555686850 /nfs/dbraw/zinc/68/68/50/555686850.db2.gz TWESZBIYFUDTCI-DFEHQXHXSA-N 0 0 432.578 4.328 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC ZINC000002190448 555756266 /nfs/dbraw/zinc/75/62/66/555756266.db2.gz SLFQAFXGCXYBKL-LJQANCHMSA-N 0 0 434.330 4.379 50 30 IIEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc32)c1 ZINC000002397822 555775891 /nfs/dbraw/zinc/77/58/91/555775891.db2.gz XISLKGVGBNXPJP-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccccc1F ZINC000002771862 555815927 /nfs/dbraw/zinc/81/59/27/555815927.db2.gz PNUDQASUCJYSEU-QRQCRPRQSA-N 0 0 441.524 4.438 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000002776431 555818102 /nfs/dbraw/zinc/81/81/02/555818102.db2.gz FVFVTEBSTJXBQL-IBGZPJMESA-N 0 0 448.313 4.099 50 30 IIEARN COC(=O)Nc1ccc(S(=O)(=O)ON=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1 ZINC000003095594 555886097 /nfs/dbraw/zinc/88/60/97/555886097.db2.gz FDLOGOIBPRQDBA-UHFFFAOYSA-N 0 0 448.541 4.454 50 30 IIEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SCCC(C)C)nc2NC2=C1C(=O)CCC2 ZINC000005563220 556059359 /nfs/dbraw/zinc/05/93/59/556059359.db2.gz IXFQGPNPACMFTM-GOSISDBHSA-N 0 0 425.554 4.481 50 30 IIEARN Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)ccc1OC(C)C ZINC000006194364 556079940 /nfs/dbraw/zinc/07/99/40/556079940.db2.gz XEKZZNYKWXMWMX-QHCPKHFHSA-N 0 0 443.503 4.351 50 30 IIEARN C=CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OCC ZINC000006196138 556080254 /nfs/dbraw/zinc/08/02/54/556080254.db2.gz ZTPONMCAKUQCHH-QFIPXVFZSA-N 0 0 431.488 4.392 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1coc2ccc(C)cc2c1=O ZINC000006281433 556083526 /nfs/dbraw/zinc/08/35/26/556083526.db2.gz JUWZJVWFLLJXOW-ZQQNNKCXSA-N 0 0 444.487 4.332 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c1 ZINC000008384162 556159976 /nfs/dbraw/zinc/15/99/76/556159976.db2.gz COMDFXGKMAHJFM-NRFANRHFSA-N 0 0 425.456 4.005 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008414739 556167338 /nfs/dbraw/zinc/16/73/38/556167338.db2.gz JJAKSYZBNHIKNO-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Cl)cc3)S2)c1 ZINC000008432501 556171858 /nfs/dbraw/zinc/17/18/58/556171858.db2.gz VSXFWRNNVUDVKJ-PYGAFPFSSA-N 0 0 444.944 4.079 50 30 IIEARN CCCCCCCOC(=O)CN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000008449634 556180751 /nfs/dbraw/zinc/18/07/51/556180751.db2.gz YBNSLKGRYCXYQN-MQSUGXTHSA-N 0 0 431.532 4.392 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 ZINC000008468664 556186157 /nfs/dbraw/zinc/18/61/57/556186157.db2.gz DUXNIBRYSJUSTG-LJQANCHMSA-N 0 0 444.325 4.372 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000008738339 556205113 /nfs/dbraw/zinc/20/51/13/556205113.db2.gz SIQGSJBSHNMKJV-JOCHJYFZSA-N 0 0 429.476 4.042 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000008845744 556226729 /nfs/dbraw/zinc/22/67/29/556226729.db2.gz QLQSEHKLEYBYQE-XCLFUZPHSA-N 0 0 448.500 4.258 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc2ccccc21 ZINC000008926693 556234406 /nfs/dbraw/zinc/23/44/06/556234406.db2.gz LJBIQMBYGKPKDE-HSZRJFAPSA-N 0 0 431.488 4.463 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)cc1OC ZINC000008926853 556234431 /nfs/dbraw/zinc/23/44/31/556234431.db2.gz DPJRTLNYKUIDCZ-QFIPXVFZSA-N 0 0 439.508 4.017 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000009177688 556250145 /nfs/dbraw/zinc/25/01/45/556250145.db2.gz RCKXTXRCSJCFEA-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)cc1OC ZINC000009334890 556282984 /nfs/dbraw/zinc/28/29/84/556282984.db2.gz ZQYREOYHKLLJJE-RGVLZGJSSA-N 0 0 433.331 4.286 50 30 IIEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCOC ZINC000009374276 556286747 /nfs/dbraw/zinc/28/67/47/556286747.db2.gz GLJDXEPQJQTUST-QFIPXVFZSA-N 0 0 439.508 4.017 50 30 IIEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]c3ccccc23)n1 ZINC000009429742 556290874 /nfs/dbraw/zinc/29/08/74/556290874.db2.gz OWLWGZODWPRJKN-UHFFFAOYSA-N 0 0 430.487 4.154 50 30 IIEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000009560043 556299461 /nfs/dbraw/zinc/29/94/61/556299461.db2.gz QTTUOYCLTBQQHL-YOEHRIQHSA-N 0 0 441.911 4.457 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1cccc(OC)c1 ZINC000009851233 556314275 /nfs/dbraw/zinc/31/42/75/556314275.db2.gz IHUXQTHTBUGTKE-GOTYSUTNSA-N 0 0 429.929 4.495 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4cccc(Cl)c4)CC3=Nc3ncnn32)cc1OC ZINC000010035387 556323155 /nfs/dbraw/zinc/32/31/55/556323155.db2.gz HHJVYXMYVBKPFU-QRQCRPRQSA-N 0 0 436.899 4.364 50 30 IIEARN N#CC1(c2ccccc2)CCC2(CC1)Nc1ccccc1C(=O)N2CCCN1CCOCC1 ZINC000027865796 556434596 /nfs/dbraw/zinc/43/45/96/556434596.db2.gz PQAWZCKZPFILRY-UHFFFAOYSA-N 0 0 444.579 4.008 50 30 IIEARN CC(=O)/C(=N/Nc1ccccc1)Sc1nnc([C@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013136637 556483724 /nfs/dbraw/zinc/48/37/24/556483724.db2.gz NCVWAROYRIDXIZ-LULRDMADSA-N 0 0 443.532 4.456 50 30 IIEARN COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Br)c1OCc1ccccc1 ZINC000015931118 556565088 /nfs/dbraw/zinc/56/50/88/556565088.db2.gz DAHRMHRXBRKJKZ-IBGZPJMESA-N 0 0 445.313 4.254 50 30 IIEARN Cc1cc(C)nc(NC(=N)N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2C)n1 ZINC000033527452 556565291 /nfs/dbraw/zinc/56/52/91/556565291.db2.gz WUJIHTUKTAWNNC-UHFFFAOYSA-N 0 0 426.524 4.214 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1c2ccccc2Oc2ccccc21 ZINC000034875446 556585269 /nfs/dbraw/zinc/58/52/69/556585269.db2.gz MEPATWZSYVOAFM-UHFFFAOYSA-N 0 0 447.516 4.034 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)cc2)Nc2ccc3c(c2)OCCO3)c(C)n1 ZINC000032973103 556593122 /nfs/dbraw/zinc/59/31/22/556593122.db2.gz QDTCSIGIOTWKHU-UHFFFAOYSA-N 0 0 447.539 4.079 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1ccc(C)c(F)c1)NCCc1c(C)nn(C)c1C ZINC000032973656 556594564 /nfs/dbraw/zinc/59/45/64/556594564.db2.gz NBMKDDVHLQBECI-UHFFFAOYSA-N 0 0 435.547 4.487 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 ZINC000032973724 556595580 /nfs/dbraw/zinc/59/55/80/556595580.db2.gz XKWOTOITDHCCNV-UHFFFAOYSA-N 0 0 445.901 4.409 50 30 IIEARN N#Cc1ccc([C@@H]2c3c(=O)[nH]c(SCc4ccccc4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000016286526 556597428 /nfs/dbraw/zinc/59/74/28/556597428.db2.gz DZHIUSQGQCKQSQ-FQEVSTJZSA-N 0 0 440.528 4.498 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000016733185 556632172 /nfs/dbraw/zinc/63/21/72/556632172.db2.gz BZIGDSLGKFUHQL-IRLDBZIGSA-N 0 0 437.467 4.148 50 30 IIEARN CCc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000022942421 556639800 /nfs/dbraw/zinc/63/98/00/556639800.db2.gz LSAUVQXTSZTGJC-OHYPFYFLSA-N 0 0 438.575 4.492 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1Cl ZINC000016805640 556643733 /nfs/dbraw/zinc/64/37/33/556643733.db2.gz DNLKXDYAFLORNE-IBGZPJMESA-N 0 0 433.863 4.103 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C ZINC000010617258 556652787 /nfs/dbraw/zinc/65/27/87/556652787.db2.gz NZPNJSOHGKGQEA-UHFFFAOYSA-N 0 0 429.542 4.094 50 30 IIEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(OC)ccc3OC)n2)cc1 ZINC000033011184 556659107 /nfs/dbraw/zinc/65/91/07/556659107.db2.gz WJPPDDKGNDQBDU-UHFFFAOYSA-N 0 0 435.505 4.377 50 30 IIEARN COC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)cc1 ZINC000033011172 556659140 /nfs/dbraw/zinc/65/91/40/556659140.db2.gz YLHWJRJIISGNQX-UHFFFAOYSA-N 0 0 433.489 4.146 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000017161206 556670841 /nfs/dbraw/zinc/67/08/41/556670841.db2.gz REFPODWMXNKSCE-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 ZINC000017520086 556677681 /nfs/dbraw/zinc/67/76/81/556677681.db2.gz YHVDRDASVCDIEZ-YWZLYKJASA-N 0 0 429.563 4.361 50 30 IIEARN CCCc1cc(=O)[nH]c(NC(=NC(=O)[C@H](CC)c2ccccc2)Nc2ccc(F)cc2)n1 ZINC000018154657 556685227 /nfs/dbraw/zinc/68/52/27/556685227.db2.gz ZXKMQTJBKZKECL-HXUWFJFHSA-N 0 0 435.503 4.462 50 30 IIEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1 ZINC000024301370 556718725 /nfs/dbraw/zinc/71/87/25/556718725.db2.gz GQDGKADMRVNNHL-UHFFFAOYSA-N 0 0 449.504 4.113 50 30 IIEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1)C(F)(F)F ZINC000003313086 556809662 /nfs/dbraw/zinc/80/96/62/556809662.db2.gz KEXUHKILNKIIBJ-CMDGGOBGSA-N 0 0 426.778 4.193 50 30 IIEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(Br)cc1 ZINC000003455114 556816059 /nfs/dbraw/zinc/81/60/59/556816059.db2.gz MVKRLBAFRAKANM-UHFFFAOYSA-N 0 0 443.370 4.302 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019644272 556839039 /nfs/dbraw/zinc/83/90/39/556839039.db2.gz VLTZZSPEOIIXHC-OXJNMPFZSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019646160 556840242 /nfs/dbraw/zinc/84/02/42/556840242.db2.gz TZHGUUBLMCBPHE-VWLOTQADSA-N 0 0 447.531 4.458 50 30 IIEARN CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000097956246 556977268 /nfs/dbraw/zinc/97/72/68/556977268.db2.gz APNJYMZQSPAQSD-IBGZPJMESA-N 0 0 437.588 4.272 50 30 IIEARN O=C(c1n[nH]c2c1CCCC2)N1CCC[C@]2(C1)Nc1ccccc1NC2=NC1CCCC1 ZINC000097086810 556982933 /nfs/dbraw/zinc/98/29/33/556982933.db2.gz XBSRCRUEJMXLGC-RUZDIDTESA-N 0 0 432.572 4.142 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020375118 557012226 /nfs/dbraw/zinc/01/22/26/557012226.db2.gz LHSBKAWEWBEMRE-JOCHJYFZSA-N 0 0 427.541 4.267 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Cl)cc2C)cc1OC ZINC000046126778 557038492 /nfs/dbraw/zinc/03/84/92/557038492.db2.gz GNXULXZNLHYODA-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN O=C(N=C(NCc1cccnc1)Nc1cccc(Br)c1)c1cccc(F)c1 ZINC000046128517 557039058 /nfs/dbraw/zinc/03/90/58/557039058.db2.gz MIJOGGNQVZTRCK-UHFFFAOYSA-N 0 0 427.277 4.381 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Br)cc2)cc1 ZINC000046129486 557039636 /nfs/dbraw/zinc/03/96/36/557039636.db2.gz ABIACEHZUNQRSC-LJQANCHMSA-N 0 0 446.345 4.225 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)c1 ZINC000046130675 557039776 /nfs/dbraw/zinc/03/97/76/557039776.db2.gz NJXUBZVAGHSOGP-FQEVSTJZSA-N 0 0 425.529 4.204 50 30 IIEARN COc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1OC ZINC000046130608 557039788 /nfs/dbraw/zinc/03/97/88/557039788.db2.gz JHZSAOCTMFOFKW-HXUWFJFHSA-N 0 0 425.529 4.204 50 30 IIEARN N#CCCCN1CCN(C(=O)c2ccc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)cc2)CC1 ZINC000023322713 557083737 /nfs/dbraw/zinc/08/37/37/557083737.db2.gz IPNWSHXCDJZLIE-UHFFFAOYSA-N 0 0 433.943 4.459 50 30 IIEARN Cc1ccc(-c2nnc(COc3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)o2)cc1 ZINC000033307434 557086752 /nfs/dbraw/zinc/08/67/52/557086752.db2.gz XWQUEXXNTAAFSF-UHFFFAOYSA-N 0 0 446.488 4.297 50 30 IIEARN COCc1cc(C)nc(N=NCc2ccc(OCC(=O)Nc3cccc(C)c3)cc2)c1C#N ZINC000113353610 557095045 /nfs/dbraw/zinc/09/50/45/557095045.db2.gz KAQYZZMYRBNNGF-MZJWZYIUSA-N 0 0 443.507 4.180 50 30 IIEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)c(F)c1 ZINC000000662249 557131137 /nfs/dbraw/zinc/13/11/37/557131137.db2.gz DILONQRSVRIYCY-UHFFFAOYSA-N 0 0 425.416 4.358 50 30 IIEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)c1C#N ZINC000011496025 557153803 /nfs/dbraw/zinc/15/38/03/557153803.db2.gz VDHMKUWBKFBDAQ-UHFFFAOYSA-N 0 0 447.491 4.452 50 30 IIEARN CCCCCCCCCS(=O)(=O)N/N=C/c1cccc(I)c1 ZINC000003151489 557163753 /nfs/dbraw/zinc/16/37/53/557163753.db2.gz PMXAGRGWZILBEY-NBVRZTHBSA-N 0 0 436.359 4.295 50 30 IIEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCCCCCC)C1=O ZINC000100854919 557192880 /nfs/dbraw/zinc/19/28/80/557192880.db2.gz RWJRTTPHJTVSCL-BMRADRMJSA-N 0 0 442.610 4.464 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198511 557250228 /nfs/dbraw/zinc/25/02/28/557250228.db2.gz JIERDUDSQHQDRN-UUOWRZLLSA-N 0 0 430.508 4.328 50 30 IIEARN CCCCC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1 ZINC000100445269 557261771 /nfs/dbraw/zinc/26/17/71/557261771.db2.gz ADSLEKXDYZQLKR-GBDYGOOCSA-N 0 0 438.553 4.179 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nc2c(s1)CCCC2 ZINC000101227626 557263761 /nfs/dbraw/zinc/26/37/61/557263761.db2.gz DTEZYAOPTZAYEY-SZTNPAGBSA-N 0 0 444.557 4.307 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100555465 557264272 /nfs/dbraw/zinc/26/42/72/557264272.db2.gz RNCSENFSUFCITN-MHECFPHRSA-N 0 0 433.504 4.326 50 30 IIEARN O=[N+]([O-])c1cc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc1Cl ZINC000100850162 557277303 /nfs/dbraw/zinc/27/73/03/557277303.db2.gz QXMUTRARPSEJJF-UHFFFAOYSA-N 0 0 439.639 4.448 50 30 IIEARN CCCCCCCNC(=O)c1nc2c(=O)n(Cc3cccc(F)c3)c3cc(C)ccc3n2n1 ZINC000101590979 557291326 /nfs/dbraw/zinc/29/13/26/557291326.db2.gz JVWLSGHXQKMKDJ-UHFFFAOYSA-N 0 0 449.530 4.240 50 30 IIEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000014241021 557328062 /nfs/dbraw/zinc/32/80/62/557328062.db2.gz OZLOJCRCYYXLIE-MHZLTWQESA-N 0 0 447.498 4.378 50 30 IIEARN C[C@@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014244583 557328112 /nfs/dbraw/zinc/32/81/12/557328112.db2.gz VBIQNNHQKZKZOT-GFCCVEGCSA-N 0 0 425.539 4.453 50 30 IIEARN Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100138275 557333013 /nfs/dbraw/zinc/33/30/13/557333013.db2.gz LMBRJZVEUVVCOI-FVDSYPCUSA-N 0 0 428.511 4.381 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000102596549 557357486 /nfs/dbraw/zinc/35/74/86/557357486.db2.gz UBRRAIPZGQASDO-WOOAAIBNSA-N 0 0 438.823 4.463 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000102649711 557361271 /nfs/dbraw/zinc/36/12/71/557361271.db2.gz PCCWTMSODDLWIS-RPUIFAKWSA-N 0 0 441.483 4.338 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000102649714 557361313 /nfs/dbraw/zinc/36/13/13/557361313.db2.gz PCCWTMSODDLWIS-YMMFOPJESA-N 0 0 441.483 4.338 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000102674489 557363171 /nfs/dbraw/zinc/36/31/71/557363171.db2.gz OPGVMYVDPARICI-AYWGPLOBSA-N 0 0 445.471 4.339 50 30 IIEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(C)c4)CC3)c2cc1OC ZINC000044167553 557364938 /nfs/dbraw/zinc/36/49/38/557364938.db2.gz RQGJDAXEOQFWFD-UHFFFAOYSA-N 0 0 430.508 4.287 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1 ZINC000100213076 557369475 /nfs/dbraw/zinc/36/94/75/557369475.db2.gz ZHMSWFVKKJYJQB-IJCFDHGGSA-N 0 0 445.928 4.107 50 30 IIEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)s1 ZINC000102736607 557370035 /nfs/dbraw/zinc/37/00/35/557370035.db2.gz SAIPPKVHLZVTRL-SELCWUDQSA-N 0 0 439.924 4.430 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1 ZINC000102731546 557371489 /nfs/dbraw/zinc/37/14/89/557371489.db2.gz BRKGPWYMPFRAMF-YDJIHCHBSA-N 0 0 429.900 4.115 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@H]1c1ccc(F)cc1 ZINC000102744632 557377476 /nfs/dbraw/zinc/37/74/76/557377476.db2.gz PNTITYHMGMDUJU-QKKBWIMNSA-N 0 0 443.544 4.435 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102803885 557386027 /nfs/dbraw/zinc/38/60/27/557386027.db2.gz PDAAHLMEMGXQLS-JBCNATCCSA-N 0 0 434.448 4.017 50 30 IIEARN CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102804376 557386418 /nfs/dbraw/zinc/38/64/18/557386418.db2.gz HFTAKSIBNKFFDI-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102797662 557389095 /nfs/dbraw/zinc/38/90/95/557389095.db2.gz FJVUDWQAGLBIAG-ZHHPLPSFSA-N 0 0 444.487 4.111 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102799946 557390212 /nfs/dbraw/zinc/39/02/12/557390212.db2.gz NRUJSZUDFBGJEB-AGGMBTAESA-N 0 0 430.416 4.230 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 ZINC000102801372 557390937 /nfs/dbraw/zinc/39/09/37/557390937.db2.gz SUQXCPCALRSUJC-GROYHEBESA-N 0 0 426.519 4.456 50 30 IIEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)C=C1)N2 ZINC000102848206 557395034 /nfs/dbraw/zinc/39/50/34/557395034.db2.gz DTUZHYAJIXLYGJ-KDURUIRLSA-N 0 0 445.544 4.159 50 30 IIEARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033477463 557400848 /nfs/dbraw/zinc/40/08/48/557400848.db2.gz MRAUTVUGPROCFR-CCEZHUSRSA-N 0 0 435.549 4.170 50 30 IIEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000102931291 557412651 /nfs/dbraw/zinc/41/26/51/557412651.db2.gz OAPPSDUGUPSEIY-ZHHPLPSFSA-N 0 0 445.471 4.426 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102931040 557412755 /nfs/dbraw/zinc/41/27/55/557412755.db2.gz DMVJBWRTAOUNIO-SELCWUDQSA-N 0 0 435.461 4.294 50 30 IIEARN C=CCOc1ccccc1/C=C1\SC(=O)N(CN2CCN(c3ccc(C)cc3)CC2)C1=O ZINC000102972820 557414507 /nfs/dbraw/zinc/41/45/07/557414507.db2.gz YXFCJQLZWCZFRX-QJOMJCCJSA-N 0 0 449.576 4.376 50 30 IIEARN COc1cc(C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@@]3(C)C[C@H](O)[C@@H]2C(C)C)cc(OC)c1OC ZINC000103137853 557421843 /nfs/dbraw/zinc/42/18/43/557421843.db2.gz PIQUYFLQHCNSEL-GGJIHBKKSA-N 0 0 448.556 4.159 50 30 IIEARN N#Cc1c2c(sc1N1C(=O)C[C@H](Sc3ccc(N)cc3)C1=O)-c1ccccc1CC2 ZINC000103719432 557440619 /nfs/dbraw/zinc/44/06/19/557440619.db2.gz VMSVFHVRDQRICH-IBGZPJMESA-N 0 0 431.542 4.392 50 30 IIEARN CC1(C)CC(=O)C2C(=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H]2c2ccc(O)cc2)C1 ZINC000044859190 557538471 /nfs/dbraw/zinc/53/84/71/557538471.db2.gz FGFJHRKUVXEKGO-JOCHJYFZSA-N 0 0 428.492 4.499 50 30 IIEARN C[C@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N ZINC000024983119 557805663 /nfs/dbraw/zinc/80/56/63/557805663.db2.gz USNCPGSLFQQVGA-KKSFZXQISA-N 0 0 444.516 4.498 50 30 IIEARN O=C1C(Cl)=C(Nc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)=C1Nc1cccc([N+](=O)[O-])c1 ZINC000002143477 562926011 /nfs/dbraw/zinc/92/60/11/562926011.db2.gz UMJGTNDAQFHGMI-UHFFFAOYSA-N 0 0 449.206 4.080 50 30 IIEARN N#CCSc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1-c1ccc(F)cc1 ZINC000003043166 562932091 /nfs/dbraw/zinc/93/20/91/562932091.db2.gz ZOKUOZUWWKBAKL-UHFFFAOYSA-N 0 0 430.511 4.374 50 30 aggregator IIEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4)CC3=O)n2)cc1OC ZINC000003225653 562933050 /nfs/dbraw/zinc/93/30/50/562933050.db2.gz COLZYMFYUKUCRH-UHFFFAOYSA-N 0 0 441.940 4.193 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 ZINC000006499098 562946976 /nfs/dbraw/zinc/94/69/76/562946976.db2.gz GSRVXHZORCPCAJ-NRFANRHFSA-N 0 0 434.448 4.173 50 30 IIEARN COc1ccccc1/C=N/n1c(N)c(C(=O)NC2CCCCC2)c2nc3ccccc3nc21 ZINC000008687217 562962966 /nfs/dbraw/zinc/96/29/66/562962966.db2.gz SWVVRYGJCVMRRQ-JFLMPSFJSA-N 0 0 442.523 4.120 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000102584141 568621310 /nfs/dbraw/zinc/62/13/10/568621310.db2.gz MQBLTUUSRBXJPR-PLXCXRCESA-N 0 0 447.516 4.105 50 30 IIEARN C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21 ZINC000086056931 568642268 /nfs/dbraw/zinc/64/22/68/568642268.db2.gz VGLAIIROISZWGR-KRWDZBQOSA-N 0 0 449.532 4.110 50 30 IIEARN COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)C2)cc1Cl ZINC000001062033 568655473 /nfs/dbraw/zinc/65/54/73/568655473.db2.gz PRWPKKQEBOMDQG-GOSISDBHSA-N 0 0 445.928 4.301 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)c(OC)c1 ZINC000001828144 568741673 /nfs/dbraw/zinc/74/16/73/568741673.db2.gz ODBXQOLINQBHCF-JJFYIABZSA-N 0 0 447.399 4.447 50 30 IIEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@H]2c2cccnc2)nc1C ZINC000019137698 568745186 /nfs/dbraw/zinc/74/51/86/568745186.db2.gz LUSZWIPHPGDZPW-LJQANCHMSA-N 0 0 447.516 4.449 50 30 IIEARN COc1ccc(-c2n[nH]c(N)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000003767621 568754452 /nfs/dbraw/zinc/75/44/52/568754452.db2.gz VXBVXRPPNVGCIE-UHFFFAOYSA-N 0 0 429.324 4.485 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OCCCOc2ccc(CC)cc2)c(OC)c1 ZINC000004576149 568785307 /nfs/dbraw/zinc/78/53/07/568785307.db2.gz CIYXPPJYZSJNNP-KOEQRZSOSA-N 0 0 427.570 4.090 50 30 IIEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000016731487 568792554 /nfs/dbraw/zinc/79/25/54/568792554.db2.gz MLELJQYFYLTFJC-QHCPKHFHSA-N 0 0 445.494 4.374 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000016731197 568792560 /nfs/dbraw/zinc/79/25/60/568792560.db2.gz ZESIXULZFJAOKL-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000101238346 568803867 /nfs/dbraw/zinc/80/38/67/568803867.db2.gz BLANEOXSVIHNAE-MRXNPFEDSA-N 0 0 431.945 4.486 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000008871384 568816688 /nfs/dbraw/zinc/81/66/88/568816688.db2.gz YYPNEYVSHQMWEZ-HNNXBMFYSA-N 0 0 426.314 4.474 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccncc1 ZINC000012843338 568821915 /nfs/dbraw/zinc/82/19/15/568821915.db2.gz PJYQQNGNJBOZLG-UHFFFAOYSA-N 0 0 434.550 4.380 50 30 IIEARN C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O ZINC000013881578 568824279 /nfs/dbraw/zinc/82/42/79/568824279.db2.gz HKOKVKUKTVMEMR-UNOMPAQXSA-N 0 0 442.468 4.074 50 30 IIEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)nc1C ZINC000001481291 568825192 /nfs/dbraw/zinc/82/51/92/568825192.db2.gz HWWUSBOFBMDUDP-GOSISDBHSA-N 0 0 448.500 4.329 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2 ZINC000002113560 568834701 /nfs/dbraw/zinc/83/47/01/568834701.db2.gz KJPHXILFCUUVRL-JOCHJYFZSA-N 0 0 433.537 4.327 50 30 IIEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002351460 568835186 /nfs/dbraw/zinc/83/51/86/568835186.db2.gz FVEOHNWCKMZGSD-UHFFFAOYSA-N 0 0 444.944 4.436 50 30 IIEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000002362618 568835192 /nfs/dbraw/zinc/83/51/92/568835192.db2.gz SLYCYERGDVUQCV-UHFFFAOYSA-N 0 0 444.944 4.436 50 30 IIEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000015786599 568836244 /nfs/dbraw/zinc/83/62/44/568836244.db2.gz NNBWPUIHUIHASA-UHFFFAOYSA-N 0 0 444.963 4.055 50 30 IIEARN CCCCCCCCCCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100664510 568843254 /nfs/dbraw/zinc/84/32/54/568843254.db2.gz LRMPKNIMQKBIPK-UHFFFAOYSA-N 0 0 425.577 4.219 50 30 IIEARN N#Cc1ccc(C(=O)Nc2ccc3nc([N-]S(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000015862073 568848355 /nfs/dbraw/zinc/84/83/55/568848355.db2.gz BWCVCGYIDPXSTL-UHFFFAOYSA-N 0 0 434.502 4.221 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1csc(C)c1 ZINC000017097066 568851113 /nfs/dbraw/zinc/85/11/13/568851113.db2.gz CMVZQNYNSVFQGU-UHFFFAOYSA-N 0 0 430.555 4.249 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](C#Cc2ccccc2)N2CCOCC2)cc1 ZINC000019211930 568853853 /nfs/dbraw/zinc/85/38/53/568853853.db2.gz QBTFFVZEKPTZAR-SANMLTNESA-N 0 0 446.572 4.221 50 30 IIEARN C=CCN(Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000019792750 568855063 /nfs/dbraw/zinc/85/50/63/568855063.db2.gz OWPZMRJDHNJQJI-QHCPKHFHSA-N 0 0 427.614 4.310 50 30 IIEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 ZINC000024607221 568860638 /nfs/dbraw/zinc/86/06/38/568860638.db2.gz WNYMEMIYPZKQNT-UHFFFAOYSA-N 0 0 448.972 4.085 50 30 IIEARN C=CCOc1ccc(C(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1OC ZINC000025450664 568861905 /nfs/dbraw/zinc/86/19/05/568861905.db2.gz WSOIELWQIGBSCF-KRWDZBQOSA-N 0 0 437.565 4.389 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3ccc(C#N)cc3)C2=O)cc1 ZINC000103005224 568891327 /nfs/dbraw/zinc/89/13/27/568891327.db2.gz WGABGQLUYIUAKI-KQWNVCNZSA-N 0 0 437.455 4.375 50 30 IIEARN CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O ZINC000070669866 568918162 /nfs/dbraw/zinc/91/81/62/568918162.db2.gz HVUMOYIDDBPOLL-NEUULRRLSA-N 0 0 430.626 4.273 50 30 biogenic,in-man IIEARN Clc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1Cl ZINC000006473876 568920010 /nfs/dbraw/zinc/92/00/10/568920010.db2.gz UROLYHVUHRWEGV-YDZHTSKRSA-N 0 0 444.326 4.205 50 30 IIEARN N#CCCN(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002024094 568930947 /nfs/dbraw/zinc/93/09/47/568930947.db2.gz OAPJPEMKPUSLGX-UHFFFAOYSA-N 0 0 435.505 4.409 50 30 IIEARN N#Cc1cccc(CN2c3ccc(F)cc3[C@]3(SCCN3C(=O)c3ccccc3)C2=O)c1 ZINC000036167343 568967622 /nfs/dbraw/zinc/96/76/22/568967622.db2.gz IJFSOWRYNYFTMI-VWLOTQADSA-N 0 0 443.503 4.286 50 30 IIEARN C#CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br ZINC000019907685 569121831 /nfs/dbraw/zinc/12/18/31/569121831.db2.gz IGVYUGQRTPQZQH-UHFFFAOYSA-N 0 0 426.310 4.162 50 30 IIEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3)cc2)C1 ZINC000065315516 569134141 /nfs/dbraw/zinc/13/41/41/569134141.db2.gz HNDLJZVVICFFSK-SFHVURJKSA-N 0 0 435.528 4.185 50 30 IIEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1COc1cccc(Cl)c1 ZINC000017097247 569173154 /nfs/dbraw/zinc/17/31/54/569173154.db2.gz QDTBXTAXNKRLMO-UHFFFAOYSA-N 0 0 430.913 4.240 50 30 IIEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000025762641 569182370 /nfs/dbraw/zinc/18/23/70/569182370.db2.gz BZRSVVWLTDYTND-HXUWFJFHSA-N 0 0 438.325 4.451 50 30 IIEARN O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c(C=Nc2ccc3c(c2)oc2ccccc23)c1 ZINC000252615668 569197511 /nfs/dbraw/zinc/19/75/11/569197511.db2.gz JUQUSAUEQPLYHF-UHFFFAOYSA-N 0 0 444.491 4.359 50 30 IIEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cccc(OCC)c3O)C(=O)N2C)cc1 ZINC000252621757 569201743 /nfs/dbraw/zinc/20/17/43/569201743.db2.gz NGDPULIVWLWHQJ-RBGABJCOSA-N 0 0 426.494 4.201 50 30 IIEARN COc1cc(OC)c(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(OC)c1 ZINC000245241510 569205532 /nfs/dbraw/zinc/20/55/32/569205532.db2.gz GYGATHZNYBYRHT-UHFFFAOYSA-N 0 0 439.324 4.449 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1Cl ZINC000252675925 569210256 /nfs/dbraw/zinc/21/02/56/569210256.db2.gz VLLQKUDJHDZZSN-UHFFFAOYSA-N 0 0 445.910 4.106 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000002230970 569210380 /nfs/dbraw/zinc/21/03/80/569210380.db2.gz CTNZWWMOANDXMJ-USZFVNFHSA-N 0 0 432.483 4.468 50 30 IIEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCN1CCOCC1 ZINC000252695444 569211196 /nfs/dbraw/zinc/21/11/96/569211196.db2.gz ZXZKPBXOLRXLDZ-GWLNESLPSA-N 0 0 429.601 4.152 50 30 biogenic IIEARN CCCCCCCCCCn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000253532415 569284040 /nfs/dbraw/zinc/28/40/40/569284040.db2.gz MWLRRQAQRWUVIV-UHFFFAOYSA-N 0 0 440.548 4.128 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)cc1 ZINC000000649526 569284936 /nfs/dbraw/zinc/28/49/36/569284936.db2.gz CGTQBYXAXNRKLI-UHFFFAOYSA-N 0 0 435.505 4.413 50 30 IIEARN COc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc(Br)c1OC ZINC000000715132 569285051 /nfs/dbraw/zinc/28/50/51/569285051.db2.gz JWHZGNKTABLZGC-UHFFFAOYSA-N 0 0 448.280 4.260 50 30 IIEARN N#Cc1ccccc1Cn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 ZINC000008442475 569289759 /nfs/dbraw/zinc/28/97/59/569289759.db2.gz MGJLKAUBHFUWIL-CFRMEGHHSA-N 0 0 432.508 4.332 50 30 IIEARN O=C(N/C=N/O)[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000008873816 569291845 /nfs/dbraw/zinc/29/18/45/569291845.db2.gz KVWYFFLZYIMNGB-FQEVSTJZSA-N 0 0 437.293 4.346 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)cc1 ZINC000002404311 569299995 /nfs/dbraw/zinc/29/99/95/569299995.db2.gz VHFLORBVFKGVIS-GZTJUZNOSA-N 0 0 430.938 4.451 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012979913 569305728 /nfs/dbraw/zinc/30/57/28/569305728.db2.gz XLCDLTVXNKSESY-AREMUKBSSA-N 0 0 427.504 4.162 50 30 IIEARN N#Cc1ccc(-c2ccc(OC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000013130562 569311259 /nfs/dbraw/zinc/31/12/59/569311259.db2.gz FYOHYBWMUOEPGP-XMMPIXPASA-N 0 0 446.528 4.374 50 30 IIEARN COc1ccc(F)cc1CN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000019808697 569329768 /nfs/dbraw/zinc/32/97/68/569329768.db2.gz DBAWPFCJRZCKJC-UHFFFAOYSA-N 0 0 429.499 4.138 50 30 IIEARN COc1ccc(C(=O)Cc2nc3ccc(C(=O)Nc4ccccc4)cc3[nH]c2=O)cc1OC ZINC000020177007 569354570 /nfs/dbraw/zinc/35/45/70/569354570.db2.gz UJJMYCCXJPYTKS-ZHZULCJRSA-N 0 0 443.459 4.087 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020308995 569359591 /nfs/dbraw/zinc/35/95/91/569359591.db2.gz MENDOWZVSBCBRO-IBGZPJMESA-N 0 0 449.334 4.229 50 30 IIEARN COc1ccc(-c2nc(CN3CCN(c4nc5c(cc4C#N)CCCC5)CC3)cs2)cc1 ZINC000095348645 569361551 /nfs/dbraw/zinc/36/15/51/569361551.db2.gz VLSHMGBHADLNLA-UHFFFAOYSA-N 0 0 445.592 4.286 50 30 IIEARN COc1cc(-c2c3c(C)nn(-c4ccc(C)cc4)c3nc(N)c2C#N)cc(OC)c1OC ZINC000020403686 569363734 /nfs/dbraw/zinc/36/37/34/569363734.db2.gz XGJPVJOMGOKRRF-UHFFFAOYSA-N 0 0 429.480 4.184 50 30 IIEARN C=CCNC(=O)N1CCc2nc(N(C)Cc3ccccc3)nc(Oc3ccccc3F)c2C1 ZINC000096281900 569390145 /nfs/dbraw/zinc/39/01/45/569390145.db2.gz AEXMRZWANDBZTI-UHFFFAOYSA-N 0 0 447.514 4.298 50 30 IIEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1)c1cccs1 ZINC000027987554 569405328 /nfs/dbraw/zinc/40/53/28/569405328.db2.gz YZQYFXVCZBAJOY-KNQAVFIVSA-N 0 0 448.544 4.335 50 30 IIEARN Cc1ccc(OCc2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCOCC3)o2)c(C)c1 ZINC000028405403 569409881 /nfs/dbraw/zinc/40/98/81/569409881.db2.gz UOJONIBOOYIWBQ-QFIPXVFZSA-N 0 0 432.524 4.228 50 30 IIEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)COC)c1C ZINC000002625912 569411603 /nfs/dbraw/zinc/41/16/03/569411603.db2.gz BIYMHOKSRUHXHA-MRXNPFEDSA-N 0 0 425.554 4.183 50 30 IIEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2C)C1=O ZINC000003041537 569438456 /nfs/dbraw/zinc/43/84/56/569438456.db2.gz JQFUGKIDRSXCKA-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccccc3F)C2=O)cc1 ZINC000003042797 569438535 /nfs/dbraw/zinc/43/85/35/569438535.db2.gz WBIHUGAJMPZLSZ-QLYXXIJNSA-N 0 0 434.496 4.072 50 30 IIEARN CCOc1ncccc1C(=O)OCC(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N ZINC000003331853 569446515 /nfs/dbraw/zinc/44/65/15/569446515.db2.gz LUHQKKPLSZSCAB-UHFFFAOYSA-N 0 0 447.403 4.260 50 30 IIEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003345443 569447034 /nfs/dbraw/zinc/44/70/34/569447034.db2.gz VSWKIJIHJXSKSN-GFCCVEGCSA-N 0 0 438.837 4.128 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)Cc3ccc(Br)cc3)sc2C1 ZINC000003353762 569447505 /nfs/dbraw/zinc/44/75/05/569447505.db2.gz LPJUZQMLAZJFGZ-LBPRGKRZSA-N 0 0 447.354 4.231 50 30 IIEARN COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1 ZINC000003403721 569449846 /nfs/dbraw/zinc/44/98/46/569449846.db2.gz GBDGDDZFUFCHMB-UHFFFAOYSA-N 0 0 435.867 4.490 50 30 IIEARN CC1(C)Cc2nc(OCC(=O)NC(c3ccccc3)c3ccccc3)c(C#N)cc2CO1 ZINC000032072827 569459306 /nfs/dbraw/zinc/45/93/06/569459306.db2.gz DJTCIIHSWDFCGG-UHFFFAOYSA-N 0 0 427.504 4.089 50 30 IIEARN CCOc1ccc(-c2cc3c(SCC(=O)Nc4cccc(C#N)c4)nccn3n2)cc1 ZINC000067290530 569467648 /nfs/dbraw/zinc/46/76/48/569467648.db2.gz MFBFHRKLZPZCGZ-UHFFFAOYSA-N 0 0 429.505 4.397 50 30 IIEARN C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1 ZINC000008683466 569470019 /nfs/dbraw/zinc/47/00/19/569470019.db2.gz KUJSFRNUQUXMGS-WUXPNXBRSA-N 0 0 444.940 4.325 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4ccccc4)n3C)sc2C1 ZINC000008719655 569471432 /nfs/dbraw/zinc/47/14/32/569471432.db2.gz ZWUBJYFGKNRGIJ-AWEZNQCLSA-N 0 0 437.594 4.195 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)N(C)[C@@H](C)[C@@H](O)c3ccccc3)c(=O)oc2c1C ZINC000008764447 569474630 /nfs/dbraw/zinc/47/46/30/569474630.db2.gz CWAHKKBFCQLJPC-UQBPGWFLSA-N 0 0 449.547 4.488 50 30 biogenic IIEARN O=C(NCN=Nc1ccccc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000008781601 569475631 /nfs/dbraw/zinc/47/56/31/569475631.db2.gz WFTVUEADKFOIIX-UHFFFAOYSA-N 0 0 435.324 4.354 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008827592 569477666 /nfs/dbraw/zinc/47/76/66/569477666.db2.gz DCBSMIPMXNVGJL-OAQYLSRUSA-N 0 0 434.448 4.092 50 30 IIEARN CN(C)c1ccc(CN=Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 ZINC000008871995 569480880 /nfs/dbraw/zinc/48/08/80/569480880.db2.gz KGTSKFKYHQSDAU-NCELDCMTSA-N 0 0 436.608 4.144 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1 ZINC000008877081 569481205 /nfs/dbraw/zinc/48/12/05/569481205.db2.gz ISDAWJVYEMZZJA-UHFFFAOYSA-N 0 0 430.504 4.439 50 30 biogenic IIEARN CCOC(=O)c1nn(-c2ccc(Br)cc2)c(-c2ccc(OC)cc2)c1C#N ZINC000039929574 569481947 /nfs/dbraw/zinc/48/19/47/569481947.db2.gz VBWVVKDKEMOCHF-UHFFFAOYSA-N 0 0 426.270 4.359 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000008894852 569483699 /nfs/dbraw/zinc/48/36/99/569483699.db2.gz VYONXFZKNKEBHI-JOCHJYFZSA-N 0 0 446.459 4.339 50 30 IIEARN COc1ccccc1O[C@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]1c1cccc(C#N)c1 ZINC000040157691 569494350 /nfs/dbraw/zinc/49/43/50/569494350.db2.gz NHFNFBMTFRNHAG-JWQCQUIFSA-N 0 0 427.504 4.164 50 30 IIEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000008982078 569494493 /nfs/dbraw/zinc/49/44/93/569494493.db2.gz DXRWJQIZDAXEIC-GOSISDBHSA-N 0 0 425.579 4.373 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000009066034 569499859 /nfs/dbraw/zinc/49/98/59/569499859.db2.gz PACLHLBECBVTHA-HSZRJFAPSA-N 0 0 445.519 4.341 50 30 IIEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000245239754 569500263 /nfs/dbraw/zinc/50/02/63/569500263.db2.gz CDNPVAMMBPNUFP-VSKRKVRLSA-N 0 0 429.863 4.263 50 30 IIEARN O=S(=O)(/N=C(\NC(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 ZINC000009120221 569503751 /nfs/dbraw/zinc/50/37/51/569503751.db2.gz JGFWUUNRFQPDKF-UHFFFAOYSA-N 0 0 429.954 4.462 50 30 IIEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000009122269 569504120 /nfs/dbraw/zinc/50/41/20/569504120.db2.gz MVSVBVSUZWYMLP-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2C#N)cc1OC ZINC000009130662 569506143 /nfs/dbraw/zinc/50/61/43/569506143.db2.gz HLZQCDNAGFPJBJ-HXUWFJFHSA-N 0 0 446.532 4.427 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000009186529 569510160 /nfs/dbraw/zinc/51/01/60/569510160.db2.gz MNANDEJVIQCHFA-IBGZPJMESA-N 0 0 436.489 4.257 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000009241587 569514699 /nfs/dbraw/zinc/51/46/99/569514699.db2.gz MNANDEJVIQCHFA-LJQANCHMSA-N 0 0 436.489 4.257 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc(OC)c2)C1=O ZINC000009246672 569515432 /nfs/dbraw/zinc/51/54/32/569515432.db2.gz PCLYKEBINJJHCM-ATVHPVEESA-N 0 0 426.450 4.147 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009274895 569518274 /nfs/dbraw/zinc/51/82/74/569518274.db2.gz WTXCVDZJJLDEKA-HSZRJFAPSA-N 0 0 445.471 4.495 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000009290027 569519706 /nfs/dbraw/zinc/51/97/06/569519706.db2.gz BOUOFFLUVMBBJA-UHFFFAOYSA-N 0 0 428.901 4.244 50 30 IIEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccc(OC)cc2)cc1 ZINC000009348765 569524563 /nfs/dbraw/zinc/52/45/63/569524563.db2.gz CDIPOMZACWYORS-NRFANRHFSA-N 0 0 442.475 4.196 50 30 IIEARN CCOC(=O)c1sc(NC2=N[C@@H](c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)nc1C ZINC000009348911 569524644 /nfs/dbraw/zinc/52/46/44/569524644.db2.gz QUHJTLCETZBJLN-SFHVURJKSA-N 0 0 438.553 4.193 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000009357968 569525630 /nfs/dbraw/zinc/52/56/30/569525630.db2.gz SUTYGTNTGKKHRP-NRFANRHFSA-N 0 0 427.472 4.085 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009379956 569527788 /nfs/dbraw/zinc/52/77/88/569527788.db2.gz KLDZZYZQEFLDRG-HSZRJFAPSA-N 0 0 445.471 4.495 50 30 IIEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1 ZINC000070010398 569528027 /nfs/dbraw/zinc/52/80/27/569528027.db2.gz RZRPVEQAXGIFED-UHFFFAOYSA-N 0 0 438.503 4.093 50 30 IIEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)cc2)C3)cc(OC)c1O ZINC000009484536 569539530 /nfs/dbraw/zinc/53/95/30/569539530.db2.gz JQKUGSOIVAALDP-JLCFBVMHSA-N 0 0 448.475 4.370 50 30 IIEARN CCN(Cc1ccc(OCc2cccs2)c(OC)c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000009487406 569539678 /nfs/dbraw/zinc/53/96/78/569539678.db2.gz CCQYTYQZZKBESI-UHFFFAOYSA-N 0 0 442.562 4.418 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CCCCC1 ZINC000009588848 569549925 /nfs/dbraw/zinc/54/99/25/569549925.db2.gz MSTXIXOGRYHECD-OAHLLOKOSA-N 0 0 428.558 4.402 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1C1CCCCC1 ZINC000009632067 569553920 /nfs/dbraw/zinc/55/39/20/569553920.db2.gz VUKDACBEIXYQFX-UHFFFAOYSA-N 0 0 441.601 4.079 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccs3)n1C1CC1)CCC2 ZINC000009712316 569562283 /nfs/dbraw/zinc/56/22/83/569562283.db2.gz RJQBNCMNOWLNLQ-UHFFFAOYSA-N 0 0 427.580 4.494 50 30 IIEARN COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(Cl)cc4)n3N2C(C)=O)cc1 ZINC000009712834 569562374 /nfs/dbraw/zinc/56/23/74/569562374.db2.gz NKZFYMVKQHCUKA-UHFFFAOYSA-N 0 0 440.912 4.155 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccc([N+](=O)[O-])c3)o1)CCCC2 ZINC000010489526 569582528 /nfs/dbraw/zinc/58/25/28/569582528.db2.gz XZVWPUQIGPQKLE-UHFFFAOYSA-N 0 0 441.494 4.188 50 30 IIEARN N#Cc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccc(Br)cc3)n2)cc1 ZINC000003140691 132262060 /nfs/dbraw/zinc/26/20/60/132262060.db2.gz KZCUTDBIJFCWAQ-UHFFFAOYSA-N 0 0 437.297 4.407 50 30 IIEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033271588 518329652 /nfs/dbraw/zinc/32/96/52/518329652.db2.gz NVQSIENCKFFVRZ-GOSISDBHSA-N 0 0 444.516 4.285 50 30 IIEARN CC(=O)c1ccc(NC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 ZINC000020575663 518343948 /nfs/dbraw/zinc/34/39/48/518343948.db2.gz DHWGCGKHIOKRSM-MOSHPQCFSA-N 0 0 438.530 4.437 50 30 IIEARN C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000013661463 518458735 /nfs/dbraw/zinc/45/87/35/518458735.db2.gz CNVFJLZCTUBRTC-JKHIYUEESA-N 0 0 435.336 4.334 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=O)CC(C)C ZINC000036039831 518794707 /nfs/dbraw/zinc/79/47/07/518794707.db2.gz RAUPDFVCEXYUAD-UHFFFAOYSA-N 0 0 445.629 4.382 50 30 IIEARN C=CCNC(=S)N=NCc1ccc(OCc2ccc(Br)cc2)c(OC)c1 ZINC000012374174 518821796 /nfs/dbraw/zinc/82/17/96/518821796.db2.gz GYHHNWAEPKFGMI-UUYOSTAYSA-N 0 0 434.359 4.432 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccccc1F ZINC000009601455 518846243 /nfs/dbraw/zinc/84/62/43/518846243.db2.gz OFHXOHLDFNFSAL-NWIBBQCFSA-N 0 0 427.501 4.371 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)cc3)cc2)CC1 ZINC000065315446 518884919 /nfs/dbraw/zinc/88/49/19/518884919.db2.gz JWXSKSIZFCGYDK-UHFFFAOYSA-N 0 0 435.528 4.185 50 30 IIEARN C=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(Cl)c(Cl)c1 ZINC000012818960 518926038 /nfs/dbraw/zinc/92/60/38/518926038.db2.gz SQRAFOROWNBJHG-LBPRGKRZSA-N 0 0 434.348 4.475 50 30 IIEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3C)cc2)nc1 ZINC000065063501 518937507 /nfs/dbraw/zinc/93/75/07/518937507.db2.gz SNQIKTLUOQWYMC-UHFFFAOYSA-N 0 0 437.521 4.207 50 30 IIEARN C=CCOC[C@@H](O)CN(Cc1ccccc1F)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146547 518989436 /nfs/dbraw/zinc/98/94/36/518989436.db2.gz FEGVXVDZMPGKAO-SFTDATJTSA-N 0 0 432.923 4.038 50 30 IIEARN C=CCc1ccc(OC[C@@H](O)COc2ccccc2C(=O)Nc2ccccc2)c(OC)c1 ZINC000012854796 519139870 /nfs/dbraw/zinc/13/98/70/519139870.db2.gz BCIWVQDFPUBRFE-NRFANRHFSA-N 0 0 433.504 4.495 50 30 IIEARN C=CCn1c(-c2ccc(C(C)(C)C)cc2)nn(CN(CC)[C@@H]2CCS(=O)(=O)C2)c1=S ZINC000012764665 519148257 /nfs/dbraw/zinc/14/82/57/519148257.db2.gz NPBGATJPAOVPCQ-LJQANCHMSA-N 0 0 448.658 4.031 50 30 IIEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)NCC(F)(F)F ZINC000020819348 519159855 /nfs/dbraw/zinc/15/98/55/519159855.db2.gz WFCWBMQJMPEPOW-UHFFFAOYSA-N 0 0 439.484 4.082 50 30 IIEARN C=CCn1c(CNC(=O)c2ccc(OC)cc2OC)nnc1SCc1cccc(C)c1 ZINC000012279784 519182195 /nfs/dbraw/zinc/18/21/95/519182195.db2.gz IANUNZGSXKODAF-UHFFFAOYSA-N 0 0 438.553 4.012 50 30 IIEARN C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C ZINC000004816254 519183968 /nfs/dbraw/zinc/18/39/68/519183968.db2.gz XRBDNEBZOPRNIY-MJGOQNOKSA-N 0 0 428.602 4.447 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc3c(c2c1=O)CCCC3 ZINC000002680175 519228639 /nfs/dbraw/zinc/22/86/39/519228639.db2.gz DREZOJOQFLIDOR-UHFFFAOYSA-N 0 0 442.591 4.187 50 30 IIEARN C=CCn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1sc2ncccc2c1N ZINC000064794706 519241958 /nfs/dbraw/zinc/24/19/58/519241958.db2.gz WRAQRZJJBKJWEY-UHFFFAOYSA-N 0 0 437.550 4.402 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O ZINC000012774534 519256596 /nfs/dbraw/zinc/25/65/96/519256596.db2.gz ZIOAEKQUKBXWSD-CYBMUJFWSA-N 0 0 444.354 4.464 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(OC)c1 ZINC000009289921 519258074 /nfs/dbraw/zinc/25/80/74/519258074.db2.gz ARLBTIVOWCKXHA-CQSZACIVSA-N 0 0 429.571 4.332 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 ZINC000012564064 519807753 /nfs/dbraw/zinc/80/77/53/519807753.db2.gz RTQYTOZUBODTHX-QVKFZJNVSA-N 0 0 447.008 4.056 50 30 IIEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccco2)c2ccccc2S1(=O)=O ZINC000021173461 519841784 /nfs/dbraw/zinc/84/17/84/519841784.db2.gz FEEWWVLZWJRMND-UHFFFAOYSA-N 0 0 437.473 4.102 50 30 IIEARN CCCCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000002522025 520027238 /nfs/dbraw/zinc/02/72/38/520027238.db2.gz DVVFGSNFRJGWOI-UHFFFAOYSA-N 0 0 425.577 4.200 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002069340 520206837 /nfs/dbraw/zinc/20/68/37/520206837.db2.gz ALWZVTRHYVZHAU-NRFANRHFSA-N 0 0 443.540 4.270 50 30 IIEARN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002055384 520228816 /nfs/dbraw/zinc/22/88/16/520228816.db2.gz KBKZQJCENXWYKN-JOCHJYFZSA-N 0 0 443.540 4.414 50 30 IIEARN CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 ZINC000012418436 520317182 /nfs/dbraw/zinc/31/71/82/520317182.db2.gz JKJRDRBKCAEWCL-UHFFFAOYSA-N 0 0 434.471 4.104 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036257935 520539352 /nfs/dbraw/zinc/53/93/52/520539352.db2.gz UZJRDAJFPNEUOE-WOJGMQOQSA-N 0 0 429.469 4.387 50 30 IIEARN CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(Br)c1OCC(=O)N(C)C ZINC000014092945 520631995 /nfs/dbraw/zinc/63/19/95/520631995.db2.gz CRIAWTQQAIUTOH-CXUHLZMHSA-N 0 0 444.325 4.137 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000035824063 520823483 /nfs/dbraw/zinc/82/34/83/520823483.db2.gz BIFSILTYBYLFQP-PBPSECFOSA-N 0 0 439.533 4.425 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000709262 520825436 /nfs/dbraw/zinc/82/54/36/520825436.db2.gz GAHAQEUZNKUXLL-VFNWGFHPSA-N 0 0 431.479 4.291 50 30 IIEARN CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 ZINC000057999359 520859441 /nfs/dbraw/zinc/85/94/41/520859441.db2.gz VAWOQUKJBTZTGF-DRGFOCDESA-N 0 0 427.526 4.074 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(OC)cc2)c(C)n1 ZINC000032972939 521650950 /nfs/dbraw/zinc/65/09/50/521650950.db2.gz FZIIOGSWRXTGJC-UHFFFAOYSA-N 0 0 448.571 4.074 50 30 IIEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000021046281 521678507 /nfs/dbraw/zinc/67/85/07/521678507.db2.gz WHCARYWPSHMTEK-UHFFFAOYSA-N 0 0 444.963 4.055 50 30 IIEARN COC(=O)c1cc(OC(=O)c2cccs2)c2n1CCc1nc3ccccc3c(C#N)c1-2 ZINC000035615837 521895995 /nfs/dbraw/zinc/89/59/95/521895995.db2.gz HLDXAQUCYMIIJW-UHFFFAOYSA-N 0 0 429.457 4.198 50 30 IIEARN CN(C)N1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)S/C1=N\c1ccccc1 ZINC000015218168 521937506 /nfs/dbraw/zinc/93/75/06/521937506.db2.gz XURYKTIVOBROKO-MUKZLEBASA-N 0 0 446.326 4.258 50 30 IIEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 ZINC000020589279 522068226 /nfs/dbraw/zinc/06/82/26/522068226.db2.gz IGVJVLUENUGMHX-NQIIRXRSSA-N 0 0 433.533 4.024 50 30 IIEARN COC(=O)C(CC(=O)c1ccc(Cl)cc1)=Nc1ccc(I)cc1 ZINC000105252100 522740787 /nfs/dbraw/zinc/74/07/87/522740787.db2.gz GCHDDWRGFUWUSP-GDNBJRDFSA-N 0 0 441.652 4.296 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019867183 522883371 /nfs/dbraw/zinc/88/33/71/522883371.db2.gz CEJHTXBETMKFLD-OSPHWJPCSA-N 0 0 433.504 4.238 50 30 IIEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257113 522894641 /nfs/dbraw/zinc/89/46/41/522894641.db2.gz CMQGAZBBWVMXNE-LFIBNONCSA-N 0 0 445.468 4.005 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(Cl)c2)cc(OC)c1OC ZINC000013568510 522920991 /nfs/dbraw/zinc/92/09/91/522920991.db2.gz ZDULOYGFWZBWRG-WMLDXEAASA-N 0 0 441.911 4.370 50 30 IIEARN COc1ccc(-c2csc(NC(=O)CN(C)CC(=O)Nc3cccc(F)c3)n2)cc1 ZINC000022227824 523161935 /nfs/dbraw/zinc/16/19/35/523161935.db2.gz LWJJKSJZWLNCRW-UHFFFAOYSA-N 0 0 428.489 4.116 50 30 IIEARN COc1ccc(C(C)=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)[nH]2)cc1 ZINC000035669694 523364766 /nfs/dbraw/zinc/36/47/66/523364766.db2.gz CWARRVCKERBTAT-MXAYSNPKSA-N 0 0 439.585 4.383 50 30 IIEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 ZINC000012418702 523405622 /nfs/dbraw/zinc/40/56/22/523405622.db2.gz KZRLULQVEHVUQU-NYYWCZLTSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccc5)c4ncn3n2)cc1 ZINC000009409807 523453564 /nfs/dbraw/zinc/45/35/64/523453564.db2.gz IMNPZLUYPXEIOQ-LGJNPRDNSA-N 0 0 426.480 4.244 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(OC)c1 ZINC000013690908 523563724 /nfs/dbraw/zinc/56/37/24/523563724.db2.gz MSXRFDPBRPCSMX-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1 ZINC000102802638 523811136 /nfs/dbraw/zinc/81/11/36/523811136.db2.gz WHCBMPVWLMABQL-INIZCTEOSA-N 0 0 435.867 4.089 50 30 IIEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c1OC ZINC000013568498 524113974 /nfs/dbraw/zinc/11/39/74/524113974.db2.gz ZNAGAUVKGKDHCC-PXNSSMCTSA-N 0 0 435.520 4.495 50 30 IIEARN COc1ccc(OCc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1 ZINC000013572808 524977676 /nfs/dbraw/zinc/97/76/76/524977676.db2.gz BYYMGWFOLDGZSI-JOCHJYFZSA-N 0 0 442.475 4.099 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102883863 525214604 /nfs/dbraw/zinc/21/46/04/525214604.db2.gz HZRMCMJAMLTSKV-PNHZJWGWSA-N 0 0 445.471 4.234 50 30 IIEARN COc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000012347028 525278986 /nfs/dbraw/zinc/27/89/86/525278986.db2.gz NARPXWHHAKVUDL-NRFANRHFSA-N 0 0 445.519 4.383 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409773 525401228 /nfs/dbraw/zinc/40/12/28/525401228.db2.gz FVCJBYZLNLYHJF-JLCFBVMHSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)c(OC)c1 ZINC000013568587 525402483 /nfs/dbraw/zinc/40/24/83/525402483.db2.gz PKNBOZRIHOIBII-LAUBAEHRSA-N 0 0 435.520 4.495 50 30 IIEARN Cc1c(C)n(-c2ccccn2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009410476 525681173 /nfs/dbraw/zinc/68/11/73/525681173.db2.gz BYFCKICEYSMNMM-KBKYJPHKSA-N 0 0 431.887 4.284 50 30 IIEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)c1 ZINC000012418750 525762829 /nfs/dbraw/zinc/76/28/29/525762829.db2.gz XUUDJFLKDVVEIB-BJMVGYQFSA-N 0 0 448.910 4.341 50 30 IIEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(c3ccccc3)CC2)c1 ZINC000021096644 525847790 /nfs/dbraw/zinc/84/77/90/525847790.db2.gz OIFXTFIUOYHKLY-UHFFFAOYSA-N 0 0 444.535 4.184 50 30 IIEARN C[C@@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000022641212 526005153 /nfs/dbraw/zinc/00/51/53/526005153.db2.gz AMIORNKYUSPEHH-LLVKDONJSA-N 0 0 444.607 4.316 50 30 IIEARN C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC1(C#N)CCCCC1 ZINC000013120937 526008544 /nfs/dbraw/zinc/00/85/44/526008544.db2.gz NYPVQQLYQKRCIR-GFCCVEGCSA-N 0 0 435.347 4.322 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009009007 526024637 /nfs/dbraw/zinc/02/46/37/526024637.db2.gz AQVMWKKGZRDMBD-NRFANRHFSA-N 0 0 429.432 4.077 50 30 IIEARN N#CC(C#N)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](NC(=O)c1ccccc1)C(=O)c1ccccc1 ZINC000018198331 526429884 /nfs/dbraw/zinc/42/98/84/526429884.db2.gz VUQJHJWVTPGUFS-XZOQPEGZSA-N 0 0 438.443 4.023 50 30 IIEARN N#CC1(NC(=O)CSc2nnc(-c3cc4ccccc4[nH]3)n2-c2ccccc2)CCCC1 ZINC000009139727 526436739 /nfs/dbraw/zinc/43/67/39/526436739.db2.gz BYBWXQQBCFBRMM-UHFFFAOYSA-N 0 0 442.548 4.460 50 30 IIEARN N#CCCCOC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O ZINC000057471656 526446622 /nfs/dbraw/zinc/44/66/22/526446622.db2.gz WPLQNBUEHAXPQI-UHFFFAOYSA-N 0 0 443.425 4.243 50 30 IIEARN N#CCc1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C32SCCS2)cc1 ZINC000013016937 526482829 /nfs/dbraw/zinc/48/28/29/526482829.db2.gz HGIDQOJELRYTTL-AYHJJNSGSA-N 0 0 430.595 4.237 50 30 IIEARN N#CCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 ZINC000008849373 526483354 /nfs/dbraw/zinc/48/33/54/526483354.db2.gz OIYGOAVOQMZJSK-OAQYLSRUSA-N 0 0 428.517 4.275 50 30 IIEARN N#Cc1c(N)nc2c(c(=O)nc3sccn32)c1-c1ccc(OCc2ccccc2F)cc1 ZINC000012375557 526528101 /nfs/dbraw/zinc/52/81/01/526528101.db2.gz AXCYWWCSWCWUKF-UHFFFAOYSA-N 0 0 443.463 4.143 50 30 IIEARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC000012982930 526575243 /nfs/dbraw/zinc/57/52/43/526575243.db2.gz WBCRRMSMSNDWLN-FQEVSTJZSA-N 0 0 438.503 4.419 50 30 IIEARN N#Cc1cccc(NC(=O)CCc2nc(C3=CCN(Cc4ccc(Cl)cc4)CC3)no2)c1 ZINC000033069228 526716295 /nfs/dbraw/zinc/71/62/95/526716295.db2.gz XKPRAXTZJCFREM-UHFFFAOYSA-N 0 0 447.926 4.455 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000012418649 526785603 /nfs/dbraw/zinc/78/56/03/526785603.db2.gz TVOFCDKTVDFFJJ-RMKNXTFCSA-N 0 0 436.874 4.472 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000012418617 526786060 /nfs/dbraw/zinc/78/60/60/526786060.db2.gz XHYQESJQIZDJMB-XCVCLJGOSA-N 0 0 436.874 4.472 50 30 IIEARN O=C(NOC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1 ZINC000012561706 526843094 /nfs/dbraw/zinc/84/30/94/526843094.db2.gz QUDMSYGNYSYGPT-UHFFFAOYSA-N 0 0 449.410 4.078 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000102502425 526951756 /nfs/dbraw/zinc/95/17/56/526951756.db2.gz VLNJPBMSDYLXPV-HOGKFDNTSA-N 0 0 427.460 4.141 50 30 IIEARN O=C(N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2)C1CCCCC1 ZINC000012376401 526986926 /nfs/dbraw/zinc/98/69/26/526986926.db2.gz BOVRJNSEXASIDI-JOCHJYFZSA-N 0 0 434.458 4.034 50 30 IIEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCCc1ccccc1 ZINC000020575806 527137851 /nfs/dbraw/zinc/13/78/51/527137851.db2.gz XYMUAHCXJMEJJQ-ZHZULCJRSA-N 0 0 442.537 4.094 50 30 IIEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1ccc(F)cc1 ZINC000020575799 527138965 /nfs/dbraw/zinc/13/89/65/527138965.db2.gz PJHFXZMBHDYXFS-UNOMPAQXSA-N 0 0 446.500 4.190 50 30 IIEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1cccs1 ZINC000020575907 527139443 /nfs/dbraw/zinc/13/94/43/527139443.db2.gz OHTBMXKYAVUUCV-BOPFTXTBSA-N 0 0 434.539 4.113 50 30 IIEARN O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Br)cc1)c1ccccc1 ZINC000019642842 527203796 /nfs/dbraw/zinc/20/37/96/527203796.db2.gz WNSMPUFPRXKXLB-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN O=[N+]([O-])c1ccc(N2CCN(CC#CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000067319118 527362361 /nfs/dbraw/zinc/36/23/61/527362361.db2.gz NMIOEOJJGGDRAI-UHFFFAOYSA-N 0 0 441.531 4.046 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(SC(F)(F)F)cc1 ZINC000012987136 527370748 /nfs/dbraw/zinc/37/07/48/527370748.db2.gz KMAUERGFFHAMQE-UHFFFAOYSA-N 0 0 443.472 4.021 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 ZINC000032973732 527622702 /nfs/dbraw/zinc/62/27/02/527622702.db2.gz KMSGOWHLKBFGBE-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000000657499 555525466 /nfs/dbraw/zinc/52/54/66/555525466.db2.gz JDRSWEUASQNGAM-BUVRLJJBSA-N 0 0 428.485 4.116 50 30 IIEARN CN(C)/C=C1\C(=O)c2ccc(Cl)cc2N(Cc2c(F)cccc2Cl)S1(=O)=O ZINC000001044595 555610572 /nfs/dbraw/zinc/61/05/72/555610572.db2.gz OROVLFSATAOHMG-LICLKQGHSA-N 0 0 429.300 4.068 50 30 IIEARN CC(=O)Oc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1OC(C)=O ZINC000001136221 555647160 /nfs/dbraw/zinc/64/71/60/555647160.db2.gz ODLYFCZSSCLINM-YVLHZVERSA-N 0 0 427.503 4.441 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001203720 555679689 /nfs/dbraw/zinc/67/96/89/555679689.db2.gz MZIVWFSXKVYNSG-HSZRJFAPSA-N 0 0 448.475 4.315 50 30 IIEARN COc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(Br)c1OC ZINC000001205906 555680265 /nfs/dbraw/zinc/68/02/65/555680265.db2.gz HQPKHZYPWWYHAX-FOKLQQMPSA-N 0 0 439.265 4.250 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002775724 555817767 /nfs/dbraw/zinc/81/77/67/555817767.db2.gz HZHBZSRXOURRTH-NRFANRHFSA-N 0 0 442.512 4.169 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cc(OC)ccc3OC)C2)[C@H]1c1cccs1 ZINC000002881370 555855507 /nfs/dbraw/zinc/85/55/07/555855507.db2.gz OWLKKKYBAZYQBE-PSLXWICFSA-N 0 0 439.533 4.300 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(C)s1 ZINC000004762805 556010380 /nfs/dbraw/zinc/01/03/80/556010380.db2.gz SWHITKPZRGUPDY-NWXLUKJOSA-N 0 0 443.565 4.155 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1coc2ccc(C)cc2c1=O ZINC000006281438 556083543 /nfs/dbraw/zinc/08/35/43/556083543.db2.gz JUWZJVWFLLJXOW-BKAZIGDYSA-N 0 0 444.487 4.332 50 30 IIEARN CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)cc1OC)C1C(=O)CC(C)(C)CC1=N2 ZINC000006631620 556099545 /nfs/dbraw/zinc/09/95/45/556099545.db2.gz YUFRYGGZSIVOAX-IBGZPJMESA-N 0 0 444.557 4.074 50 30 IIEARN COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000008438568 556174553 /nfs/dbraw/zinc/17/45/53/556174553.db2.gz NKOQGSBHIYYSRF-BDTMADQZSA-N 0 0 431.444 4.172 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000008468640 556186246 /nfs/dbraw/zinc/18/62/46/556186246.db2.gz DUXNIBRYSJUSTG-IBGZPJMESA-N 0 0 444.325 4.372 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(Br)cc1 ZINC000008715458 556201807 /nfs/dbraw/zinc/20/18/07/556201807.db2.gz WNTLJTXVPRYBGN-RHSMWYFYSA-N 0 0 448.338 4.268 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008739797 556205802 /nfs/dbraw/zinc/20/58/02/556205802.db2.gz RQOHRCQABMKTTE-HSZRJFAPSA-N 0 0 444.487 4.267 50 30 IIEARN COc1ccc2[nH]cc(CCNC(=NC(=O)c3ccccc3)Nc3nc(C)cc(C)n3)c2c1 ZINC000009128676 556248508 /nfs/dbraw/zinc/24/85/08/556248508.db2.gz CAUMLPNZXSZGJU-UHFFFAOYSA-N 0 0 442.523 4.024 50 30 biogenic IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1ccco1 ZINC000009253647 556267342 /nfs/dbraw/zinc/26/73/42/556267342.db2.gz IJYTWBVKDVXQLZ-LJQANCHMSA-N 0 0 428.448 4.257 50 30 IIEARN CCCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1C ZINC000009272403 556271402 /nfs/dbraw/zinc/27/14/02/556271402.db2.gz PRCSEPZIYHKLSE-JOCHJYFZSA-N 0 0 439.508 4.104 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009374857 556286714 /nfs/dbraw/zinc/28/67/14/556286714.db2.gz WPPXOBJNHVZTKO-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c[nH]c3ccccc23)n1 ZINC000009430253 556291210 /nfs/dbraw/zinc/29/12/10/556291210.db2.gz OJYKKJWYIUUPJM-UHFFFAOYSA-N 0 0 430.487 4.154 50 30 IIEARN CCOc1ccc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000009484417 556294565 /nfs/dbraw/zinc/29/45/65/556294565.db2.gz JITRCYJDYGHDSV-NRFANRHFSA-N 0 0 445.519 4.471 50 30 IIEARN N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(OCc2cccnc2)cc1 ZINC000032809870 556394842 /nfs/dbraw/zinc/39/48/42/556394842.db2.gz GCQCIWMVSKHPNB-UHFFFAOYSA-N 0 0 433.489 4.072 50 30 IIEARN Cc1cc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)n2c3ccccc3nc2c1C#N ZINC000032809982 556395192 /nfs/dbraw/zinc/39/51/92/556395192.db2.gz FMDYIKLPOHFCGF-UHFFFAOYSA-N 0 0 446.518 4.352 50 30 IIEARN N#Cc1cccc(NC(=O)c2ccc(N3CCO[C@H](c4ccc(F)cc4)C3)c([N+](=O)[O-])c2)c1 ZINC000032829555 556416089 /nfs/dbraw/zinc/41/60/89/556416089.db2.gz YVMXQKHNXCUARW-QHCPKHFHSA-N 0 0 446.438 4.436 50 30 IIEARN COc1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000033355122 556562812 /nfs/dbraw/zinc/56/28/12/556562812.db2.gz IQDAPLFORMHNNW-VXLYETTFSA-N 0 0 427.329 4.126 50 30 IIEARN CCc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)c1 ZINC000032972290 556590305 /nfs/dbraw/zinc/59/03/05/556590305.db2.gz JREGPHYWCIGLIS-UHFFFAOYSA-N 0 0 432.572 4.063 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(OC)c2)c(C)n1 ZINC000032972826 556591510 /nfs/dbraw/zinc/59/15/10/556591510.db2.gz KXLDDZLHYXFFLC-UHFFFAOYSA-N 0 0 437.519 4.456 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cccc(CC)c2)c(C)n1 ZINC000032972935 556592753 /nfs/dbraw/zinc/59/27/53/556592753.db2.gz YSVSSHBEWOUIGW-UHFFFAOYSA-N 0 0 447.539 4.291 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc3c(c2)OCCO3)c(C)n1 ZINC000032973096 556592833 /nfs/dbraw/zinc/59/28/33/556592833.db2.gz MPBJCKKYCDEYGL-UHFFFAOYSA-N 0 0 447.539 4.079 50 30 IIEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000016264722 556595397 /nfs/dbraw/zinc/59/53/97/556595397.db2.gz XSUVTWJBSGUNIT-AFMDSPMNSA-N 0 0 436.515 4.477 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000100556089 556618819 /nfs/dbraw/zinc/61/88/19/556618819.db2.gz XJSQYBFTSRJNRL-PNHZJWGWSA-N 0 0 444.462 4.166 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000016732435 556631848 /nfs/dbraw/zinc/63/18/48/556631848.db2.gz IGIGQNBCJLEKIC-GGAORHGYSA-N 0 0 433.504 4.317 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 ZINC000016732424 556631916 /nfs/dbraw/zinc/63/19/16/556631916.db2.gz HFWSAIXKTRYCIK-XMSQKQJNSA-N 0 0 437.467 4.148 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2F)cc1Cl ZINC000016733244 556632255 /nfs/dbraw/zinc/63/22/55/556632255.db2.gz NUXUEPBYPOHVQT-FQEVSTJZSA-N 0 0 447.890 4.493 50 30 IIEARN COc1ccccc1C(=O)NC1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2ccc(F)cc2)N1 ZINC000016973636 556651718 /nfs/dbraw/zinc/65/17/18/556651718.db2.gz ADYSMSJEADHUSK-OAQYLSRUSA-N 0 0 441.466 4.467 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccncc1 ZINC000003363058 556659601 /nfs/dbraw/zinc/65/96/01/556659601.db2.gz YTPKOHALIQDOGU-UHFFFAOYSA-N 0 0 429.933 4.227 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(OC)c4)ccc3C2=O)cc1 ZINC000011868879 556667504 /nfs/dbraw/zinc/66/75/04/556667504.db2.gz JNKXQPOBUSXYSG-UUYOSTAYSA-N 0 0 430.412 4.317 50 30 biogenic IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000019535574 556793931 /nfs/dbraw/zinc/79/39/31/556793931.db2.gz OPKJYNGHXAQGCC-DEOSSOPVSA-N 0 0 433.504 4.415 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019629845 556832050 /nfs/dbraw/zinc/83/20/50/556832050.db2.gz YRQJSHGZUITBET-JLCFBVMHSA-N 0 0 439.533 4.300 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)ccc1OC ZINC000019794540 556915928 /nfs/dbraw/zinc/91/59/28/556915928.db2.gz RSTRHLGCXMCVAS-SFHVURJKSA-N 0 0 440.293 4.199 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(CSc2nccn2C)cs1 ZINC000019874559 556935694 /nfs/dbraw/zinc/93/56/94/556935694.db2.gz BWCYWHJEHOJVJI-FQEVSTJZSA-N 0 0 443.594 4.305 50 30 IIEARN O=C(c1n[nH]c2c1CCCC2)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NC1CCCC1 ZINC000097086811 556982941 /nfs/dbraw/zinc/98/29/41/556982941.db2.gz XBSRCRUEJMXLGC-VWLOTQADSA-N 0 0 432.572 4.142 50 30 IIEARN CCn1cc(-c2cc(C(F)(F)F)nc(SCC(=O)NCC(C)C)c2C#N)c(C)n1 ZINC000013960429 557004636 /nfs/dbraw/zinc/00/46/36/557004636.db2.gz ZKTGZMVBODSMDX-UHFFFAOYSA-N 0 0 425.480 4.028 50 30 IIEARN CCc1cc2c(COC(=O)c3cc(C4CC4)nc(SC)c3C#N)cc(=O)oc2cc1O ZINC000010711771 557020303 /nfs/dbraw/zinc/02/03/03/557020303.db2.gz MJRUZKZNKYXQHC-UHFFFAOYSA-N 0 0 436.489 4.284 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Cl)cc2C)c1 ZINC000046132915 557042685 /nfs/dbraw/zinc/04/26/85/557042685.db2.gz MJTUTXPNJZYJNO-QGZVFWFLSA-N 0 0 431.920 4.043 50 30 IIEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 ZINC000033271589 557049478 /nfs/dbraw/zinc/04/94/78/557049478.db2.gz NVQSIENCKFFVRZ-SFHVURJKSA-N 0 0 444.516 4.285 50 30 IIEARN C=CCN1c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2-c2ccccc2S1(=O)=O ZINC000033271864 557050096 /nfs/dbraw/zinc/05/00/96/557050096.db2.gz UFBJEGAFTKVZDW-UHFFFAOYSA-N 0 0 434.473 4.029 50 30 IIEARN COc1cccc(NC(=O)COc2ccc(C(=O)OCc3cc(C#N)ccc3F)cc2)c1 ZINC000011309049 557082238 /nfs/dbraw/zinc/08/22/38/557082238.db2.gz CHBBWXIMTVKONR-UHFFFAOYSA-N 0 0 434.423 4.080 50 30 IIEARN COc1ccc(-c2nnc(COc3ccc(NC(=O)c4ccc(C#N)cc4)cc3)o2)cc1 ZINC000033308296 557088546 /nfs/dbraw/zinc/08/85/46/557088546.db2.gz HKUBSJJVNQTISI-UHFFFAOYSA-N 0 0 426.432 4.448 50 30 IIEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 ZINC000011379877 557130196 /nfs/dbraw/zinc/13/01/96/557130196.db2.gz QAINPDHDKRCDLZ-OUKQBFOZSA-N 0 0 448.567 4.098 50 30 IIEARN CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000000703362 557138300 /nfs/dbraw/zinc/13/83/00/557138300.db2.gz YJXWZRIIIURRIR-QFIPXVFZSA-N 0 0 432.451 4.398 50 30 IIEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3OC)C(=O)c3ccccc32)cc1 ZINC000100822431 557188202 /nfs/dbraw/zinc/18/82/02/557188202.db2.gz MPYKIZWLSFLHOT-QLYXXIJNSA-N 0 0 448.500 4.074 50 30 IIEARN Cc1nc(-c2ccccn2)sc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@@H](C)C2)cs1 ZINC000025059994 557192743 /nfs/dbraw/zinc/19/27/43/557192743.db2.gz TTWCWXYFJVPIHO-BETUJISGSA-N 0 0 429.571 4.216 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796020 557204561 /nfs/dbraw/zinc/20/45/61/557204561.db2.gz QEUNYKBXPAJCLW-JOCHJYFZSA-N 0 0 433.460 4.205 50 30 IIEARN CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973578 557206818 /nfs/dbraw/zinc/20/68/18/557206818.db2.gz DXQSDJHAEHQVFK-POHHJLCXSA-N 0 0 437.546 4.224 50 30 IIEARN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000100974238 557209312 /nfs/dbraw/zinc/20/93/12/557209312.db2.gz PGKXYBBPLBCLMJ-PKEPYMRNSA-N 0 0 442.562 4.105 50 30 IIEARN CC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 ZINC000101042242 557215013 /nfs/dbraw/zinc/21/50/13/557215013.db2.gz QQQFMFCONPHZNY-UHFFFAOYSA-N 0 0 430.533 4.372 50 30 IIEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000018061084 557233820 /nfs/dbraw/zinc/23/38/20/557233820.db2.gz JYJVIJMSQSKLJS-HDICACEKSA-N 0 0 428.602 4.487 50 30 IIEARN CCCCc1ccc(NC(=O)C(N=Nc2cc(C(N)=O)c(Cl)cc2Cl)C(C)=O)cc1 ZINC000100164395 557245529 /nfs/dbraw/zinc/24/55/29/557245529.db2.gz QLFGJWZUYQGYBF-ZXVVBBHZSA-N 0 0 449.338 4.431 50 30 IIEARN Nc1nc2n(n1)[C@@H](c1ccccc1Br)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200662 557249467 /nfs/dbraw/zinc/24/94/67/557249467.db2.gz QWIKRBULBYREHY-BTDLBPIBSA-N 0 0 442.342 4.100 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nc2c(s1)CCCC2 ZINC000101227622 557263783 /nfs/dbraw/zinc/26/37/83/557263783.db2.gz DTEZYAOPTZAYEY-UFGLDMCJSA-N 0 0 444.557 4.307 50 30 IIEARN CN=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100570686 557265021 /nfs/dbraw/zinc/26/50/21/557265021.db2.gz FRRGARQCLFHABC-INIZCTEOSA-N 0 0 438.336 4.274 50 30 IIEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(Cl)cc1Cl ZINC000013004215 557268380 /nfs/dbraw/zinc/26/83/80/557268380.db2.gz DMMKUZHOMHXQJP-UHFFFAOYSA-N 0 0 440.352 4.497 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294055 557269561 /nfs/dbraw/zinc/26/95/61/557269561.db2.gz PZEHRDKNGLKSJJ-HOGKFDNTSA-N 0 0 446.459 4.183 50 30 IIEARN CCCCCCCCCCCCn1c(S[C@H](C)C(C)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100692698 557270100 /nfs/dbraw/zinc/27/01/00/557270100.db2.gz LEKZTSVLDUVVNV-QGZVFWFLSA-N 0 0 436.622 4.414 50 30 IIEARN CCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC ZINC000101348665 557279843 /nfs/dbraw/zinc/27/98/43/557279843.db2.gz PLDVVKPXBRWRGI-UHFFFAOYSA-N 0 0 429.476 4.255 50 30 IIEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N1CCc2ccccc2C1 ZINC000101435365 557285378 /nfs/dbraw/zinc/28/53/78/557285378.db2.gz RFATVWPUSMKRQW-HSZRJFAPSA-N 0 0 443.632 4.243 50 30 IIEARN C#CCn1c2cc3c(cc2s/c1=N/C(=O)CCCSc1ccc(F)cc1)OCO3 ZINC000011665728 557286796 /nfs/dbraw/zinc/28/67/96/557286796.db2.gz WTPCVHFKZHQTFX-XTQSDGFTSA-N 0 0 428.510 4.204 50 30 IIEARN N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 ZINC000014109252 557303734 /nfs/dbraw/zinc/30/37/34/557303734.db2.gz IGOQXRSCOUKQAW-UHFFFAOYSA-N 0 0 443.887 4.082 50 30 IIEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)N(C)C(c1ccccc1)c1ccccc1 ZINC000014199786 557316449 /nfs/dbraw/zinc/31/64/49/557316449.db2.gz FIEHGNLGUUAMAX-IBGZPJMESA-N 0 0 428.488 4.117 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000102369054 557318384 /nfs/dbraw/zinc/31/83/84/557318384.db2.gz DSIUMCIWEABZPI-AYWGPLOBSA-N 0 0 428.488 4.491 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000102368908 557318399 /nfs/dbraw/zinc/31/83/99/557318399.db2.gz VPQGAOVIMOTTAP-HOGKFDNTSA-N 0 0 432.476 4.392 50 30 IIEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000014241022 557327735 /nfs/dbraw/zinc/32/77/35/557327735.db2.gz OZLOJCRCYYXLIE-HHHXNRCGSA-N 0 0 447.498 4.378 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102504952 557339595 /nfs/dbraw/zinc/33/95/95/557339595.db2.gz XVMZZNUQYBOAST-HOGKFDNTSA-N 0 0 437.536 4.451 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc(O)c2)cc1 ZINC000102512067 557350043 /nfs/dbraw/zinc/35/00/43/557350043.db2.gz WTGJDZASVJNKNH-WOOAAIBNSA-N 0 0 436.489 4.100 50 30 IIEARN Cc1nc2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)ccc2n1-c1ccccc1 ZINC000023436694 557354614 /nfs/dbraw/zinc/35/46/14/557354614.db2.gz QAQRNBFWEZWPJL-UHFFFAOYSA-N 0 0 435.531 4.164 50 30 IIEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000102577256 557355225 /nfs/dbraw/zinc/35/52/25/557355225.db2.gz NPABCWWKNVJEKZ-FQEVSTJZSA-N 0 0 431.492 4.080 50 30 IIEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)c2cc1OC ZINC000044167548 557364902 /nfs/dbraw/zinc/36/49/02/557364902.db2.gz GNSNANUXSCAKEU-UHFFFAOYSA-N 0 0 448.498 4.426 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)cc4)CC3)c2c1 ZINC000044167651 557365253 /nfs/dbraw/zinc/36/52/53/557365253.db2.gz YFCZYLWBZLKRNH-UHFFFAOYSA-N 0 0 430.508 4.369 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000102731544 557371530 /nfs/dbraw/zinc/37/15/30/557371530.db2.gz BRKGPWYMPFRAMF-NHFXJNLRSA-N 0 0 429.900 4.115 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102800721 557390492 /nfs/dbraw/zinc/39/04/92/557390492.db2.gz KGVWKVWQRIZVGF-MRJHHRETSA-N 0 0 434.448 4.017 50 30 IIEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100270987 557396679 /nfs/dbraw/zinc/39/66/79/557396679.db2.gz LMFSXYFAZSMQIW-WCWDXBQESA-N 0 0 447.520 4.341 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000102879687 557407504 /nfs/dbraw/zinc/40/75/04/557407504.db2.gz PQSPVEJNFNDEFJ-VFJWVMJUSA-N 0 0 428.444 4.259 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000102881110 557407773 /nfs/dbraw/zinc/40/77/73/557407773.db2.gz VSVRHJNOVNSADE-YDJIHCHBSA-N 0 0 439.874 4.188 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102930054 557413602 /nfs/dbraw/zinc/41/36/02/557413602.db2.gz FOCRADXRCIXICH-ZHHPLPSFSA-N 0 0 428.488 4.411 50 30 IIEARN COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O ZINC000103746721 557441190 /nfs/dbraw/zinc/44/11/90/557441190.db2.gz NWMGFDIQUKMFPY-YYADALCUSA-N 0 0 432.501 4.374 50 30 IIEARN CN1c2cc3c(cc2S/C1=C/C(=O)c1ccc(I)cc1)OCO3 ZINC000103866667 557442347 /nfs/dbraw/zinc/44/23/47/557442347.db2.gz CZFHDWFDPWDYMH-REZTVBANSA-N 0 0 437.258 4.286 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 ZINC000044858712 557537994 /nfs/dbraw/zinc/53/79/94/557537994.db2.gz JLXBFOCWSURDIB-HSZRJFAPSA-N 0 0 428.492 4.474 50 30 IIEARN CCOC(=O)c1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000045939383 557548403 /nfs/dbraw/zinc/54/84/03/557548403.db2.gz VWQCMZWISHCFMH-UHFFFAOYSA-N 0 0 436.899 4.119 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2 ZINC000003002178 557670935 /nfs/dbraw/zinc/67/09/35/557670935.db2.gz BLNPSGBMHPBQLD-FQEVSTJZSA-N 0 0 438.509 4.346 50 30 IIEARN N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 ZINC000000852480 557831013 /nfs/dbraw/zinc/83/10/13/557831013.db2.gz UUCYLWPWQBLELC-UHFFFAOYSA-N 0 0 445.298 4.014 50 30 IIEARN Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000879021 557848629 /nfs/dbraw/zinc/84/86/29/557848629.db2.gz KMGBCYJHCZPTNB-UHFFFAOYSA-N 0 0 433.533 4.204 50 30 IIEARN CC(C)(C)c1ccc(S(=O)(=O)C[C@H](O)CSc2nc3c(cc2C#N)CCCC3)cc1 ZINC000001119694 562920540 /nfs/dbraw/zinc/92/05/40/562920540.db2.gz RSXSYSWYQFTVOA-LJQANCHMSA-N 0 0 444.622 4.056 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)sc2C1 ZINC000001431933 562921922 /nfs/dbraw/zinc/92/19/22/562921922.db2.gz PPDTWMRWXRASGH-NSHDSACASA-N 0 0 446.458 4.056 50 30 IIEARN COc1ccc2c(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)coc2c1 ZINC000003379658 562935048 /nfs/dbraw/zinc/93/50/48/562935048.db2.gz AYUGRVDJVGJBDL-ZDUSSCGKSA-N 0 0 438.505 4.224 50 30 IIEARN Cc1ccccc1-c1nnn(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 ZINC000008590802 562951859 /nfs/dbraw/zinc/95/18/59/562951859.db2.gz DWXPGEUTNAZLMQ-HNNXBMFYSA-N 0 0 434.569 4.371 50 30 IIEARN CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccc(F)cc1 ZINC000008637023 562960061 /nfs/dbraw/zinc/96/00/61/562960061.db2.gz NFRYMPMLOGUXQE-UHFFFAOYSA-N 0 0 447.466 4.043 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000009425138 562970455 /nfs/dbraw/zinc/97/04/55/562970455.db2.gz ZZPSDNDOCGFACR-WNSKOXEYSA-N 0 0 444.462 4.323 50 30 IIEARN C=CCOC[C@@H](O)CN(Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984657 568623451 /nfs/dbraw/zinc/62/34/51/568623451.db2.gz FEGVXVDZMPGKAO-LEWJYISDSA-N 0 0 432.923 4.038 50 30 IIEARN Cc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)n2c3ccccc3nc2c1C#N ZINC000025251856 568650318 /nfs/dbraw/zinc/65/03/18/568650318.db2.gz KRUYAWSZMQESMM-UHFFFAOYSA-N 0 0 429.911 4.283 50 30 IIEARN COc1ccc(/C=C/C(=O)c2ccccc2)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000263585132 568758910 /nfs/dbraw/zinc/75/89/10/568758910.db2.gz FLXGHFQBYWTLAK-KPVVVLSSSA-N 0 0 440.543 4.372 50 30 biogenic IIEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1nc(-c2ccccc2)no1 ZINC000218562918 568760254 /nfs/dbraw/zinc/76/02/54/568760254.db2.gz ZLRNUCFALIVJJE-UHFFFAOYSA-N 0 0 443.532 4.005 50 30 IIEARN CCOc1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2c2ccc(OCC)cc2)cc1 ZINC000001244334 568774740 /nfs/dbraw/zinc/77/47/40/568774740.db2.gz RCPKMMQZTDXMJK-OFPPLWLTSA-N 0 0 426.494 4.308 50 30 IIEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000004144337 568781966 /nfs/dbraw/zinc/78/19/66/568781966.db2.gz MLAQSFSNYZQTEL-HSZRJFAPSA-N 0 0 428.492 4.205 50 30 IIEARN CCOc1ccc(C(=O)N/C(=N/c2cccc(F)c2)NCc2ccncc2)cc1OCC ZINC000045939777 568783614 /nfs/dbraw/zinc/78/36/14/568783614.db2.gz KWIUZALDRKVUOS-UHFFFAOYSA-N 0 0 436.487 4.225 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731184 568792539 /nfs/dbraw/zinc/79/25/39/568792539.db2.gz ZLGGLOQXORIUNU-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016731104 568792582 /nfs/dbraw/zinc/79/25/82/568792582.db2.gz UEIMWDUTYCZLEP-HXUWFJFHSA-N 0 0 436.395 4.414 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000001474219 568822667 /nfs/dbraw/zinc/82/26/67/568822667.db2.gz XAPRHNZRHZREGZ-QHCPKHFHSA-N 0 0 444.487 4.186 50 30 IIEARN O=C([O-])c1ccc(NC(=[NH+]CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000015782764 568826534 /nfs/dbraw/zinc/82/65/34/568826534.db2.gz ZOOUJLAKWLGTSQ-UHFFFAOYSA-N 0 0 446.526 4.357 50 30 IIEARN C=CCc1ccc(OCCOc2ccc(C=C3SC(=O)NC3=O)cc2OC)c(OC)c1 ZINC000015800631 568828696 /nfs/dbraw/zinc/82/86/96/568828696.db2.gz QLQORMFNKHYXBQ-STZFKDTASA-N 0 0 441.505 4.214 50 30 IIEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)c1cc(OC)ccc1OC ZINC000001076983 568832766 /nfs/dbraw/zinc/83/27/66/568832766.db2.gz BGGYWJQJFNTFOG-UHFFFAOYSA-N 0 0 425.510 4.035 50 30 IIEARN C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(OC)cc2)cc1 ZINC000002085992 568834482 /nfs/dbraw/zinc/83/44/82/568834482.db2.gz XGIFSCQBTHGSBU-HSZRJFAPSA-N 0 0 429.476 4.172 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(F)cc1 ZINC000002437120 568835967 /nfs/dbraw/zinc/83/59/67/568835967.db2.gz BRTVBQDHPLJRPX-UHFFFAOYSA-N 0 0 428.489 4.018 50 30 IIEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1nnc(C)s1 ZINC000019642071 568854911 /nfs/dbraw/zinc/85/49/11/568854911.db2.gz UDCDBJPSROCIQJ-UHFFFAOYSA-N 0 0 444.630 4.114 50 30 IIEARN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(c2ccccn2)C/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000032925455 568866307 /nfs/dbraw/zinc/86/63/07/568866307.db2.gz UMXQNEUEXGQEDK-AYKLPDECSA-N 0 0 442.431 4.454 50 30 IIEARN C=C(C)C(=O)OCCCOc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1 ZINC000034211677 568867138 /nfs/dbraw/zinc/86/71/38/568867138.db2.gz VDEYGKYGGKVVDS-UHFFFAOYSA-N 0 0 439.512 4.320 50 30 IIEARN N#Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 ZINC000090610093 568891590 /nfs/dbraw/zinc/89/15/90/568891590.db2.gz JFSUFFCJCVATSW-UHFFFAOYSA-N 0 0 448.280 4.478 50 30 IIEARN CC(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000023124870 568894862 /nfs/dbraw/zinc/89/48/62/568894862.db2.gz OJOMSMQPRVQWEV-UHFFFAOYSA-N 0 0 443.569 4.225 50 30 IIEARN Cc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000001794221 568908162 /nfs/dbraw/zinc/90/81/62/568908162.db2.gz MHMGJAQRRFVSSN-UHFFFAOYSA-N 0 0 433.276 4.236 50 30 IIEARN C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1 ZINC000239402594 568911362 /nfs/dbraw/zinc/91/13/62/568911362.db2.gz QUYTVBSVFLQOHU-SBHAEUEKSA-N 0 0 427.552 4.078 50 30 IIEARN N#Cc1cccc(S(=O)(=O)N2CCC3(CC2)Nc2ccc(Cl)cc2-n2cccc23)c1 ZINC000064848126 568971509 /nfs/dbraw/zinc/97/15/09/568971509.db2.gz FYSMBAKBRSMJIY-UHFFFAOYSA-N 0 0 438.940 4.108 50 30 biogenic IIEARN CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)Nc3ccccc3C#N)c2C1 ZINC000065000212 569085945 /nfs/dbraw/zinc/08/59/45/569085945.db2.gz AKUXMSGYCHWFLA-UHFFFAOYSA-N 0 0 429.451 4.256 50 30 IIEARN Cc1sc(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)nc1-c1ccccc1 ZINC000013577391 569155977 /nfs/dbraw/zinc/15/59/77/569155977.db2.gz GMIJPMKOOGDSFI-UHFFFAOYSA-N 0 0 446.561 4.447 50 30 IIEARN C[C@H](Sc1nc(N)c(C#N)c(C2CC2)c1C#N)C(=O)Nc1ccc(Br)cc1 ZINC000013577390 569155999 /nfs/dbraw/zinc/15/59/99/569155999.db2.gz UBARNXIKECTDRE-JTQLQIEISA-N 0 0 442.342 4.166 50 30 IIEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)COc2cccc(Cl)c2)c1C#N ZINC000014062118 569157708 /nfs/dbraw/zinc/15/77/08/569157708.db2.gz KQVYRRZOJFWLDG-UHFFFAOYSA-N 0 0 437.883 4.180 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(C)=O)C(=NOC(=O)c1ccccc1Cl)CCC2 ZINC000252616089 569197541 /nfs/dbraw/zinc/19/75/41/569197541.db2.gz JWRXGEXKEIYQIQ-UHFFFAOYSA-N 0 0 434.901 4.434 50 30 IIEARN C=CCOc1c(Br)cc(C=NN2C(=S)N=NC2CC)cc1Br ZINC000252617146 569197679 /nfs/dbraw/zinc/19/76/79/569197679.db2.gz KNBJCOHPCICVQA-UHFFFAOYSA-N 0 0 446.168 4.101 50 30 IIEARN CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000252617683 569197772 /nfs/dbraw/zinc/19/77/72/569197772.db2.gz KYHZDJLEEWSVAA-UHFFFAOYSA-N 0 0 428.448 4.328 50 30 IIEARN CC1=CC(=O)C=CC1=N/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000252622920 569202077 /nfs/dbraw/zinc/20/20/77/569202077.db2.gz OFVUMLFMMBJCDD-OFQZBQGVSA-N 0 0 443.322 4.111 50 30 IIEARN CC(=NNS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 ZINC000252629840 569203943 /nfs/dbraw/zinc/20/39/43/569203943.db2.gz UOQFMSFQACWONY-UHFFFAOYSA-N 0 0 433.942 4.356 50 30 IIEARN CC1(C)Cc2c(sc3nc(NN=Cc4cccnc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000252679178 569210684 /nfs/dbraw/zinc/21/06/84/569210684.db2.gz JBEPAWPTGCWOQU-UHFFFAOYSA-N 0 0 431.521 4.140 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1O ZINC000253405302 569265347 /nfs/dbraw/zinc/26/53/47/569265347.db2.gz IFNHWSZHBPHSEX-BYINCCNUSA-N 0 0 430.412 4.164 50 30 biogenic IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccco1)[C@H](c1coc2ccccc2c1=O)CC(=O)O3 ZINC000253411253 569265746 /nfs/dbraw/zinc/26/57/46/569265746.db2.gz OKCYYSRTPGZRHT-OBLBUWMUSA-N 0 0 426.380 4.443 50 30 biogenic IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1F ZINC000002311987 569272988 /nfs/dbraw/zinc/27/29/88/569272988.db2.gz GBADJWRUCMCBDS-HNNXBMFYSA-N 0 0 438.293 4.079 50 30 IIEARN N#Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCC2 ZINC000009289093 569295129 /nfs/dbraw/zinc/29/51/29/569295129.db2.gz PUZXNAJYCOEYQY-UHFFFAOYSA-N 0 0 438.490 4.403 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(COc3ccccc3)o1)CCCC2 ZINC000009306118 569295266 /nfs/dbraw/zinc/29/52/66/569295266.db2.gz GJUXUEWJSVEXTB-UHFFFAOYSA-N 0 0 426.523 4.191 50 30 IIEARN C#CCn1cc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000002395617 569298329 /nfs/dbraw/zinc/29/83/29/569298329.db2.gz LXPXPTACPBNWTD-UNOMPAQXSA-N 0 0 434.293 4.130 50 30 IIEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)c1 ZINC000002402869 569299723 /nfs/dbraw/zinc/29/97/23/569299723.db2.gz VLHYYESEYPXLOF-ZMOGYAJESA-N 0 0 447.545 4.252 50 30 IIEARN COc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccco4)C3=O)nc2C#N)cc1 ZINC000002449018 569304696 /nfs/dbraw/zinc/30/46/96/569304696.db2.gz UITPRQZFQVRCMJ-CXUHLZMHSA-N 0 0 438.490 4.293 50 30 IIEARN CCC(=O)Nc1ccccc1C(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000328594024 569317460 /nfs/dbraw/zinc/31/74/60/569317460.db2.gz JOEJFJOGEHXNEY-UHFFFAOYSA-N 0 0 429.542 4.151 50 30 IIEARN CCOc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 ZINC000019852263 569330356 /nfs/dbraw/zinc/33/03/56/569330356.db2.gz IKCOSNLQHDPTNO-UHFFFAOYSA-N 0 0 435.534 4.265 50 30 IIEARN COc1ccc(-c2c3c(N)c(C(=O)Nc4ccccc4)sc3nc(N)c2C#N)cc1OC ZINC000019927705 569332023 /nfs/dbraw/zinc/33/20/23/569332023.db2.gz KRXAYSIFXQVTFU-UHFFFAOYSA-N 0 0 445.504 4.269 50 30 IIEARN C=CCc1cc(/C=C2\C(=O)N=C3SN=C(SCC(C)C)N3C2=N)cc(OC)c1O ZINC000020114783 569334921 /nfs/dbraw/zinc/33/49/21/569334921.db2.gz JKAYZHXPVAAHCI-ZSCJGDHMSA-N 0 0 430.555 4.095 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccc(F)cc1 ZINC000020309102 569359603 /nfs/dbraw/zinc/35/96/03/569359603.db2.gz GZNJCDWFDAVDAX-JOCHJYFZSA-N 0 0 448.494 4.215 50 30 IIEARN CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccccc2C#N)cc1 ZINC000096324511 569395943 /nfs/dbraw/zinc/39/59/43/569395943.db2.gz UGONILUPMAHKQM-UHFFFAOYSA-N 0 0 433.537 4.005 50 30 IIEARN CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000002479259 569404610 /nfs/dbraw/zinc/40/46/10/569404610.db2.gz JCPKBYBEOUXWQZ-UHFFFAOYSA-N 0 0 446.528 4.001 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nc2ccccc2c1=O ZINC000002618977 569410647 /nfs/dbraw/zinc/41/06/47/569410647.db2.gz UGGNDVSXEWTXCC-LBPRGKRZSA-N 0 0 444.900 4.263 50 30 IIEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2scc(-c3ccco3)c2c1=O ZINC000002628879 569412022 /nfs/dbraw/zinc/41/20/22/569412022.db2.gz YNZDBNJHJNKBFF-UHFFFAOYSA-N 0 0 429.567 4.255 50 30 IIEARN CCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OCC ZINC000002641266 569413784 /nfs/dbraw/zinc/41/37/84/569413784.db2.gz LAOZVJMABHVDRE-AWEZNQCLSA-N 0 0 442.537 4.337 50 30 IIEARN C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br ZINC000002785246 569421377 /nfs/dbraw/zinc/42/13/77/569421377.db2.gz KSODQUROUYWIHA-BOPFTXTBSA-N 0 0 445.700 4.207 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 ZINC000057487571 569436783 /nfs/dbraw/zinc/43/67/83/569436783.db2.gz VXKWMJANWXIVNP-UHFFFAOYSA-N 0 0 436.493 4.189 50 30 IIEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3cccc(C)c3)C2=O)c1 ZINC000003041394 569438444 /nfs/dbraw/zinc/43/84/44/569438444.db2.gz CMOVAINJBRCWGX-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN COc1cc(/C=C/C(=O)Nc2ccc(I)cc2C)ccc1OCC#N ZINC000003353689 569447548 /nfs/dbraw/zinc/44/75/48/569447548.db2.gz ZFIVXIWAVUGUGC-XBXARRHUSA-N 0 0 448.260 4.163 50 30 IIEARN N#Cc1ccc(CN(Cc2cccc(F)c2)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 ZINC000058162468 569449185 /nfs/dbraw/zinc/44/91/85/569449185.db2.gz CCYVCWXAIRBJDW-UHFFFAOYSA-N 0 0 434.515 4.302 50 30 IIEARN Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(F)cc1 ZINC000003395879 569449467 /nfs/dbraw/zinc/44/94/67/569449467.db2.gz XTDKJXSUTFVGLV-UHFFFAOYSA-N 0 0 427.530 4.164 50 30 IIEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000003530228 569453330 /nfs/dbraw/zinc/45/33/30/569453330.db2.gz HZFYXRUIXIBSIV-UHFFFAOYSA-N 0 0 430.464 4.127 50 30 IIEARN C#CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)C1=O ZINC000032070387 569459197 /nfs/dbraw/zinc/45/91/97/569459197.db2.gz HBNPDQGRSXUQJM-DEOSSOPVSA-N 0 0 439.500 4.048 50 30 IIEARN C=CCN1C(=O)c2ccc(C(=O)N(Cc3ccc(CC)cc3)Cc3cccnc3)cc2C1=O ZINC000032505158 569461952 /nfs/dbraw/zinc/46/19/52/569461952.db2.gz KMIFZPVANHFLID-UHFFFAOYSA-N 0 0 439.515 4.269 50 30 IIEARN N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 ZINC000038693423 569466758 /nfs/dbraw/zinc/46/67/58/569466758.db2.gz KBTPVNPRJMZUPE-UHFFFAOYSA-N 0 0 435.480 4.091 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000008633011 569469542 /nfs/dbraw/zinc/46/95/42/569469542.db2.gz QGTXMXXZJRUDRC-GFCCVEGCSA-N 0 0 442.562 4.155 50 30 IIEARN CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nnc(-c2cccs2)o1 ZINC000008901122 569484278 /nfs/dbraw/zinc/48/42/78/569484278.db2.gz UCKVANJWSQNERI-UHFFFAOYSA-N 0 0 427.555 4.071 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1 ZINC000009067042 569499933 /nfs/dbraw/zinc/49/99/33/569499933.db2.gz GTKWXYVTDDLLRE-JOCHJYFZSA-N 0 0 438.524 4.040 50 30 IIEARN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2ccccc2C#N)cc1OC ZINC000009128107 569505331 /nfs/dbraw/zinc/50/53/31/569505331.db2.gz HLZQCDNAGFPJBJ-FQEVSTJZSA-N 0 0 446.532 4.427 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc2OCC(C)(C)C1=O ZINC000009171584 569509513 /nfs/dbraw/zinc/50/95/13/569509513.db2.gz IKBWKDSAVUVKER-UHFFFAOYSA-N 0 0 434.945 4.220 50 30 IIEARN N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000009210247 569511639 /nfs/dbraw/zinc/51/16/39/569511639.db2.gz AQULJRSRXRODPA-AALWMKDKSA-N 0 0 437.474 4.072 50 30 IIEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1OC ZINC000009215958 569512087 /nfs/dbraw/zinc/51/20/87/569512087.db2.gz FJILHIJZFFQNGP-OAQYLSRUSA-N 0 0 442.475 4.196 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)cc2)cc1 ZINC000009224183 569513150 /nfs/dbraw/zinc/51/31/50/569513150.db2.gz BNUZCMLTSUQDQW-KRWDZBQOSA-N 0 0 435.505 4.074 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009263507 569517146 /nfs/dbraw/zinc/51/71/46/569517146.db2.gz DTJUEMOWJAYVBL-GFCCVEGCSA-N 0 0 441.538 4.462 50 30 IIEARN Cc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1 ZINC000009266642 569517461 /nfs/dbraw/zinc/51/74/61/569517461.db2.gz YCHHCWHNSYZSLX-ZMOGYAJESA-N 0 0 447.545 4.252 50 30 IIEARN CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OC ZINC000009296006 569520387 /nfs/dbraw/zinc/52/03/87/569520387.db2.gz UDLAQJZQRPHLCQ-ZQRXGZGKSA-N 0 0 426.494 4.114 50 30 IIEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(F)cc2)C3=O)cc1 ZINC000009419424 569532571 /nfs/dbraw/zinc/53/25/71/569532571.db2.gz ATBBBTDPWIRBBH-MTJSOVHGSA-N 0 0 426.421 4.218 50 30 IIEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(=O)OC(C)C)c3C)C1=O)cn2C ZINC000009423440 569532961 /nfs/dbraw/zinc/53/29/61/569532961.db2.gz WSVXGVBBSHQSRT-LSHDLFTRSA-N 0 0 435.476 4.442 50 30 IIEARN CN(C)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009427663 569533402 /nfs/dbraw/zinc/53/34/02/569533402.db2.gz DPTMFBZPXHGXRE-OAQYLSRUSA-N 0 0 447.447 4.032 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1OC ZINC000009460851 569536963 /nfs/dbraw/zinc/53/69/63/569536963.db2.gz MEWZUMFMSUUHEX-HXUWFJFHSA-N 0 0 434.448 4.092 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)c1 ZINC000009472425 569538980 /nfs/dbraw/zinc/53/89/80/569538980.db2.gz OHRDLJZIVIBLRC-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000009494372 569540930 /nfs/dbraw/zinc/54/09/30/569540930.db2.gz NWTGNPHBZBJQCX-MEDUHNTESA-N 0 0 426.498 4.133 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)Nc1ccc2oc(=O)ccc2c1 ZINC000009531078 569545098 /nfs/dbraw/zinc/54/50/98/569545098.db2.gz SKROQAWOCYSQRP-UHFFFAOYSA-N 0 0 438.443 4.051 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(OC)c1 ZINC000009601444 569551616 /nfs/dbraw/zinc/55/16/16/569551616.db2.gz AEGRPWDMFGCMBP-ZPKJPUMHSA-N 0 0 439.537 4.240 50 30 IIEARN COc1ccccc1-n1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009647274 569556469 /nfs/dbraw/zinc/55/64/69/569556469.db2.gz RRMCHXIUTHERDA-UHFFFAOYSA-N 0 0 439.566 4.209 50 30 IIEARN Cc1nc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C 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C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C(C)=O ZINC000036117110 518749372 /nfs/dbraw/zinc/74/93/72/518749372.db2.gz JRSVAOMIJMJKPP-QFIPXVFZSA-N 0 0 426.582 4.411 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1C(C)C)C(=O)NC(C)(C)C ZINC000036040606 518792634 /nfs/dbraw/zinc/79/26/34/518792634.db2.gz ZRUYJCCTOYERJW-UHFFFAOYSA-N 0 0 446.617 4.242 50 30 IIEARN C=CCN1C(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)SC1=S ZINC000013940646 518828618 /nfs/dbraw/zinc/82/86/18/518828618.db2.gz MEMJUSKMPCFHGD-AQTBWJFISA-N 0 0 431.560 4.150 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(F)cc1 ZINC000009601460 518842917 /nfs/dbraw/zinc/84/29/17/518842917.db2.gz WLXURTLTBODEBO-IPQBESIJSA-N 0 0 427.501 4.371 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C1CC1)CC2 ZINC000037604482 518916153 /nfs/dbraw/zinc/91/61/53/518916153.db2.gz MSXJMHKAEHEVLA-DNQXCXABSA-N 0 0 436.527 4.169 50 30 IIEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 ZINC000010552678 518959238 /nfs/dbraw/zinc/95/92/38/518959238.db2.gz QANZPXJSTONTTM-UHFFFAOYSA-N 0 0 439.562 4.015 50 30 IIEARN C=CCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000020869240 518967928 /nfs/dbraw/zinc/96/79/28/518967928.db2.gz HWOVWZMPFPPTKP-UHFFFAOYSA-N 0 0 448.591 4.023 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1cccc(Br)c1 ZINC000002463577 518969722 /nfs/dbraw/zinc/96/97/22/518969722.db2.gz UNKXAEHZOKSKFE-GOEBONIOSA-N 0 0 435.343 4.217 50 30 IIEARN C=CCOC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1cccc(N(C)C)c1)CC2 ZINC000064754517 518977411 /nfs/dbraw/zinc/97/74/11/518977411.db2.gz IPWQWEOKUFBCJV-UHFFFAOYSA-N 0 0 429.520 4.151 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1 ZINC000095099891 519020891 /nfs/dbraw/zinc/02/08/91/519020891.db2.gz LFXPLDZIRRNTBM-HSZRJFAPSA-N 0 0 443.503 4.117 50 30 IIEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1 ZINC000015670320 519045025 /nfs/dbraw/zinc/04/50/25/519045025.db2.gz 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C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000010324151 519194269 /nfs/dbraw/zinc/19/42/69/519194269.db2.gz GPKBQLHNWQSSAN-UHFFFAOYSA-N 0 0 427.580 4.457 50 30 IIEARN C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1OC ZINC000029874910 519235823 /nfs/dbraw/zinc/23/58/23/519235823.db2.gz IWESKHZZZUVKOB-UHFFFAOYSA-N 0 0 449.985 4.359 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O ZINC000012931641 519249858 /nfs/dbraw/zinc/24/98/58/519249858.db2.gz NFWLZWDCRVNFTN-INIZCTEOSA-N 0 0 436.537 4.028 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1 ZINC000020981479 519254747 /nfs/dbraw/zinc/25/47/47/519254747.db2.gz SYJWSWAWNZVOOS-OXQOHEQNSA-N 0 0 436.537 4.120 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009253419 519256489 /nfs/dbraw/zinc/25/64/89/519256489.db2.gz IFILDMWVEJEHDO-UONOGXRCSA-N 0 0 431.627 4.308 50 30 IIEARN CC(C)CN1C(=O)[C@](NC(=O)C2CCCCC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000002400077 519719895 /nfs/dbraw/zinc/71/98/95/519719895.db2.gz KAYDCXFNAVEMQU-NRFANRHFSA-N 0 0 428.495 4.125 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 ZINC000002642585 519807632 /nfs/dbraw/zinc/80/76/32/519807632.db2.gz TWBJIPIBIXGQLY-HSZRJFAPSA-N 0 0 437.544 4.279 50 30 IIEARN CCCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C\c2ccc(OC)c(OC)c2)C1 ZINC000033387757 519841899 /nfs/dbraw/zinc/84/18/99/519841899.db2.gz UEVDRQYVQBOZRP-FDYZEBBJSA-N 0 0 437.536 4.483 50 30 IIEARN CCCCCCCOC(=O)C1=C(C)N=C2N=CNN2[C@@H]1c1ccc(Br)cc1 ZINC000059515202 520059235 /nfs/dbraw/zinc/05/92/35/520059235.db2.gz PHVNPBASQGELAT-GOSISDBHSA-N 0 0 433.350 4.496 50 30 IIEARN CC1(C)CC(=O)C(Sc2ccc(I)cc2)=C(N2CCOCC2)C1 ZINC000000623637 520253242 /nfs/dbraw/zinc/25/32/42/520253242.db2.gz ASAHVHRHUWQYOI-UHFFFAOYSA-N 0 0 443.350 4.316 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000016247079 520422587 /nfs/dbraw/zinc/42/25/87/520422587.db2.gz FSCBCPLIORIVAR-IFMALSPDSA-N 0 0 439.483 4.372 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036257803 520535924 /nfs/dbraw/zinc/53/59/24/520535924.db2.gz HAHJINQAWCFAHN-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036258028 520540801 /nfs/dbraw/zinc/54/08/01/520540801.db2.gz CTYXTUCCRCONQK-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN CC1(C)Cc2c(sc3nc(N/N=C/c4cccnc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000012320981 520577174 /nfs/dbraw/zinc/57/71/74/520577174.db2.gz JBEPAWPTGCWOQU-DHRITJCHSA-N 0 0 431.521 4.140 50 30 IIEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)cc1 ZINC000013423991 521103396 /nfs/dbraw/zinc/10/33/96/521103396.db2.gz YSYOLRKQNXGKDD-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cccc(OC)c3OC)S2)cc1 ZINC000036257646 521124028 /nfs/dbraw/zinc/12/40/28/521124028.db2.gz DGIJKKFZQKOAFK-QGOAFFKASA-N 0 0 441.505 4.256 50 30 IIEARN CCOC(=O)[C@](NC(=O)Nc1ccc(F)c(Cl)c1)(OCC(F)(F)F)C(F)(F)F ZINC000012412218 521347482 /nfs/dbraw/zinc/34/74/82/521347482.db2.gz LJRMJWVDSMUVRK-ZDUSSCGKSA-N 0 0 440.699 4.001 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OCC)c3)C(=O)N2C)cc1 ZINC000009076242 521464032 /nfs/dbraw/zinc/46/40/32/521464032.db2.gz JBSXCHUVXIMNKL-ZQRXGZGKSA-N 0 0 426.494 4.201 50 30 IIEARN CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000096921115 521515161 /nfs/dbraw/zinc/51/51/61/521515161.db2.gz JVBYNJULZYRERZ-PIJRJAKLSA-N 0 0 426.494 4.114 50 30 IIEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000013424066 521520061 /nfs/dbraw/zinc/52/00/61/521520061.db2.gz DMUWZDLKVFURED-JOGXUEJDSA-N 0 0 445.928 4.107 50 30 IIEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1)c1cccs1 ZINC000020589276 522010308 /nfs/dbraw/zinc/01/03/08/522010308.db2.gz IGVJVLUENUGMHX-RXVVDRJESA-N 0 0 433.533 4.024 50 30 IIEARN COc1cc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)cc(OC)c1OC ZINC000245253570 522310694 /nfs/dbraw/zinc/31/06/94/522310694.db2.gz HXVQQOCDRCTVGT-UHFFFAOYSA-N 0 0 426.542 4.439 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+]2CCC[C@H](C)C2)C1=O ZINC000020611175 522817906 /nfs/dbraw/zinc/81/79/06/522817906.db2.gz LDAULIJEXPLQTR-CEABSUDRSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001438564 522882549 /nfs/dbraw/zinc/88/25/49/522882549.db2.gz WISJLPWXSFFVDK-QMHKHESXSA-N 0 0 448.475 4.138 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019867179 522883059 /nfs/dbraw/zinc/88/30/59/522883059.db2.gz CEJHTXBETMKFLD-MZNJEOGPSA-N 0 0 433.504 4.238 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000019831410 522884669 /nfs/dbraw/zinc/88/46/69/522884669.db2.gz ZCJYIMFIXFKLEO-SPLOXXLWSA-N 0 0 439.533 4.300 50 30 IIEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000036257187 522897452 /nfs/dbraw/zinc/89/74/52/522897452.db2.gz FZJKOXRKUWBUTE-LFIBNONCSA-N 0 0 445.468 4.005 50 30 IIEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000013568575 522957501 /nfs/dbraw/zinc/95/75/01/522957501.db2.gz BXRLGWNEKHBKBZ-CZUORRHYSA-N 0 0 441.911 4.370 50 30 IIEARN COCCCOc1cc(C[C@@H](C[C@@H](C=O)NC(=O)OC(C)(C)C)C(C)C)ccc1OC ZINC000035879609 523409424 /nfs/dbraw/zinc/40/94/24/523409424.db2.gz KFDRZNSEFRKMIT-PMACEKPBSA-N 0 0 437.577 4.408 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCCC3)C2=O)c(OC)c1OC ZINC000020610472 523421510 /nfs/dbraw/zinc/42/15/10/523421510.db2.gz KBVDOOXMWPDGPW-STZFKDTASA-N 0 0 439.508 4.410 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1OC ZINC000002100123 523423917 /nfs/dbraw/zinc/42/39/17/523423917.db2.gz RHHIYGWIMMMHKX-RMORIDSASA-N 0 0 446.411 4.268 50 30 biogenic IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2ccc(OC)cc2)c1C ZINC000032973313 523637442 /nfs/dbraw/zinc/63/74/42/523637442.db2.gz TXBQTBKCQFGDLZ-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1 ZINC000009348843 524163958 /nfs/dbraw/zinc/16/39/58/524163958.db2.gz CGMSIOVBSOSKKU-QFIPXVFZSA-N 0 0 426.476 4.111 50 30 IIEARN COc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973633 524376747 /nfs/dbraw/zinc/37/67/47/524376747.db2.gz KFAXFNUBHAEQJP-UHFFFAOYSA-N 0 0 433.556 4.103 50 30 IIEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018063776 524577755 /nfs/dbraw/zinc/57/77/55/524577755.db2.gz JLTGSWZRZBQWBB-UHFFFAOYSA-N 0 0 430.487 4.154 50 30 IIEARN COc1ccccc1NC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000012325011 524597791 /nfs/dbraw/zinc/59/77/91/524597791.db2.gz ZWHUNGSMRWVXIK-UHFFFAOYSA-N 0 0 433.464 4.091 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000008426568 524673987 /nfs/dbraw/zinc/67/39/87/524673987.db2.gz XXMZHMRAXAIYGG-RBZQAINGSA-N 0 0 438.480 4.002 50 30 IIEARN Cc1ccc(Cc2nnc(-c3cc(NS(=O)(=O)c4ccc(C#N)cc4)ccc3F)o2)cc1 ZINC000021358810 524695673 /nfs/dbraw/zinc/69/56/73/524695673.db2.gz BNEIYWJNHBXACJ-UHFFFAOYSA-N 0 0 448.479 4.447 50 30 IIEARN COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)c(OC)c1OC ZINC000253401277 525236911 /nfs/dbraw/zinc/23/69/11/525236911.db2.gz FMOHRKYCMUIZBA-YLRSXTQRSA-N 0 0 448.427 4.363 50 30 biogenic IIEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322462 525268587 /nfs/dbraw/zinc/26/85/87/525268587.db2.gz VPTUZPMVNOEBCF-ZSEKCTLFSA-N 0 0 436.443 4.205 50 30 IIEARN Cc1ccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1 ZINC000013572163 525449772 /nfs/dbraw/zinc/44/97/72/525449772.db2.gz SYEGFPVRWJRQEY-NRFANRHFSA-N 0 0 428.448 4.136 50 30 IIEARN Cc1ccc(Sc2ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc2[N+](=O)[O-])cc1 ZINC000009670760 525670396 /nfs/dbraw/zinc/67/03/96/525670396.db2.gz VYARHJBASUFBNE-JOCHJYFZSA-N 0 0 441.509 4.266 50 30 IIEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)c1 ZINC000012418747 525762014 /nfs/dbraw/zinc/76/20/14/525762014.db2.gz LKSJQJRINIIEBN-CMDGGOBGSA-N 0 0 448.910 4.341 50 30 IIEARN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)c1 ZINC000012418745 525763847 /nfs/dbraw/zinc/76/38/47/525763847.db2.gz PXQHEEJGYDHRLG-MDZDMXLPSA-N 0 0 448.910 4.341 50 30 IIEARN Cc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(Br)cc2)CS3)cc1 ZINC000012250604 525827963 /nfs/dbraw/zinc/82/79/63/525827963.db2.gz KKCTYIWNOITOQO-UHFFFAOYSA-N 0 0 439.338 4.380 50 30 IIEARN C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NC1(C#N)CCCCC1 ZINC000013120938 526007920 /nfs/dbraw/zinc/00/79/20/526007920.db2.gz NYPVQQLYQKRCIR-LBPRGKRZSA-N 0 0 435.347 4.322 50 30 IIEARN Cc1ccc(C(=O)c2ccccc2C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000029808341 526241724 /nfs/dbraw/zinc/24/17/24/526241724.db2.gz SCWXDOUSNPPXPV-UHFFFAOYSA-N 0 0 437.543 4.446 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009007874 526269543 /nfs/dbraw/zinc/26/95/43/526269543.db2.gz HYSYWDKPQBGTFR-FQEVSTJZSA-N 0 0 449.850 4.422 50 30 IIEARN Cc1nn(Cc2ccccc2)c(C)c1/C=C\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000096792383 526292930 /nfs/dbraw/zinc/29/29/30/526292930.db2.gz CDDNNVWXIVNWOG-PFONDFGASA-N 0 0 449.576 4.229 50 30 IIEARN N#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CCCCC1 ZINC000036240727 526437278 /nfs/dbraw/zinc/43/72/78/526437278.db2.gz XPCMWJHKCWASNN-UHFFFAOYSA-N 0 0 448.548 4.159 50 30 IIEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000013690729 526484296 /nfs/dbraw/zinc/48/42/96/526484296.db2.gz AZXXFURYXJDZKG-QFIPXVFZSA-N 0 0 447.539 4.015 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)Nc2nc3ccccc3s2)c(C#N)c1-c1cccs1 ZINC000020406633 526528569 /nfs/dbraw/zinc/52/85/69/526528569.db2.gz RFMHQTGXCNLKTG-UHFFFAOYSA-N 0 0 448.558 4.476 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000008985713 526639703 /nfs/dbraw/zinc/63/97/03/526639703.db2.gz WIOUGFWOTAZVNC-JOCHJYFZSA-N 0 0 445.450 4.437 50 30 IIEARN N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000012638548 526745209 /nfs/dbraw/zinc/74/52/09/526745209.db2.gz VNGQDGMGVYYSLU-UHFFFAOYSA-N 0 0 448.862 4.003 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000012418646 526786038 /nfs/dbraw/zinc/78/60/38/526786038.db2.gz AHFPQYBCFIVKFP-JXMROGBWSA-N 0 0 436.874 4.472 50 30 IIEARN O=C1c2ccccc2C(=O)C(Nc2ccc(OS(=O)(=O)c3ccccc3)cc2)=C1Cl ZINC000002265570 527128467 /nfs/dbraw/zinc/12/84/67/527128467.db2.gz YMVBRENBKLTYRB-UHFFFAOYSA-N 0 0 439.876 4.396 50 30 IIEARN O=[N+]([O-])c1ccc(Cl)c(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c1 ZINC000009328724 527354106 /nfs/dbraw/zinc/35/41/06/527354106.db2.gz AFNZQDRNNBDODU-KEBDBYFISA-N 0 0 425.861 4.068 50 30 IIEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCc1ccccc1 ZINC000002195521 527460868 /nfs/dbraw/zinc/46/08/68/527460868.db2.gz UTQVWWJJPWKYEK-JFLMPSFJSA-N 0 0 434.459 4.012 50 30 IIEARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1ccccc1SCC#N ZINC000022158661 527537026 /nfs/dbraw/zinc/53/70/26/527537026.db2.gz IAFSRNCVAMDAFD-OUKQBFOZSA-N 0 0 446.532 4.300 50 30 IIEARN O=C(C=Cc1ccco1)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1 ZINC000013575635 527640466 /nfs/dbraw/zinc/64/04/66/527640466.db2.gz CFVSVJQHWMROHC-VAWYXSNFSA-N 0 0 449.434 4.460 50 30 IIEARN O=C(N=C(Nc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccc(F)cc1 ZINC000032946295 527661150 /nfs/dbraw/zinc/66/11/50/527661150.db2.gz YPNUJLOTTOBUNV-UHFFFAOYSA-N 0 0 434.490 4.391 50 30 IIEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000000626666 555512893 /nfs/dbraw/zinc/51/28/93/555512893.db2.gz GUKDKEPRCDDOHV-QFIPXVFZSA-N 0 0 441.524 4.166 50 30 IIEARN COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1ccccc1Cl ZINC000000657611 555525725 /nfs/dbraw/zinc/52/57/25/555525725.db2.gz VWHDNVUDRRRJCN-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000677320 555535520 /nfs/dbraw/zinc/53/55/20/555535520.db2.gz IOLRGDBKWQQJNA-JOCHJYFZSA-N 0 0 425.525 4.491 50 30 IIEARN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC(C)C ZINC000000679501 555536903 /nfs/dbraw/zinc/53/69/03/555536903.db2.gz MBQJCJWVEBYHQL-MRXNPFEDSA-N 0 0 427.364 4.017 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1Cl)OCO2 ZINC000000720002 555549359 /nfs/dbraw/zinc/54/93/59/555549359.db2.gz UFPSIIOJOXIKRI-ZWPURAAJSA-N 0 0 440.883 4.300 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC ZINC000000847640 555569858 /nfs/dbraw/zinc/56/98/58/555569858.db2.gz YCFFKSUQPBGSCB-OSPHWJPCSA-N 0 0 433.504 4.238 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000000847600 555569908 /nfs/dbraw/zinc/56/99/08/555569908.db2.gz JMPZAHWPFZRPSH-MHECFPHRSA-N 0 0 433.504 4.326 50 30 IIEARN COc1ccc(C/N=C/c2c(=O)n3cccc(C)c3nc2NCc2ccc(OC)cc2)cc1 ZINC000000952135 555589398 /nfs/dbraw/zinc/58/93/98/555589398.db2.gz JNAJTJADVLNFGB-WPWMEQJKSA-N 0 0 442.519 4.251 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000001196812 555676966 /nfs/dbraw/zinc/67/69/66/555676966.db2.gz FQDOMHUZZNXFEI-SFHVURJKSA-N 0 0 444.281 4.115 50 30 IIEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002055166 555730363 /nfs/dbraw/zinc/73/03/63/555730363.db2.gz NEXROSKZIVDRCJ-OAQYLSRUSA-N 0 0 425.525 4.421 50 30 IIEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC ZINC000002069364 555734291 /nfs/dbraw/zinc/73/42/91/555734291.db2.gz LIUFQKAWELDAKJ-FQEVSTJZSA-N 0 0 429.513 4.024 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000002776432 555818129 /nfs/dbraw/zinc/81/81/29/555818129.db2.gz FVFVTEBSTJXBQL-LJQANCHMSA-N 0 0 448.313 4.099 50 30 IIEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CCC2 ZINC000004066239 555957717 /nfs/dbraw/zinc/95/77/17/555957717.db2.gz GUZIIJSIPWNWEN-QHCPKHFHSA-N 0 0 427.541 4.413 50 30 IIEARN CCOc1ccc([C@H]2c3c(=O)[nH]c(SCC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004194189 555975155 /nfs/dbraw/zinc/97/51/55/555975155.db2.gz FVHCKCJAYWMBTR-QGZVFWFLSA-N 0 0 425.554 4.481 50 30 IIEARN Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N3)cc1 ZINC000005074936 556031365 /nfs/dbraw/zinc/03/13/65/556031365.db2.gz JHXICTVCMWBYMM-IBGZPJMESA-N 0 0 430.533 4.330 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000006135988 556077132 /nfs/dbraw/zinc/07/71/32/556077132.db2.gz HHCGJMFJMGDFND-QFIPXVFZSA-N 0 0 431.467 4.065 50 30 IIEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1O ZINC000006195821 556079928 /nfs/dbraw/zinc/07/99/28/556079928.db2.gz YHCAAJLICRLOSX-GOSISDBHSA-N 0 0 425.868 4.186 50 30 IIEARN C=CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCOC)cc1OC ZINC000002703631 556122981 /nfs/dbraw/zinc/12/29/81/556122981.db2.gz PPFPAYOKUVLVKR-HSZRJFAPSA-N 0 0 449.503 4.175 50 30 IIEARN CCCCCCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008397434 556164149 /nfs/dbraw/zinc/16/41/49/556164149.db2.gz AHEQBFRBBSOYOX-UHFFFAOYSA-N 0 0 448.976 4.022 50 30 biogenic IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000008413115 556167396 /nfs/dbraw/zinc/16/73/96/556167396.db2.gz NZLXBLFGIGUASL-HSZRJFAPSA-N 0 0 447.535 4.342 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000008738926 556205422 /nfs/dbraw/zinc/20/54/22/556205422.db2.gz IEYWGVWGUVITNK-LJQANCHMSA-N 0 0 435.505 4.337 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000008740892 556206635 /nfs/dbraw/zinc/20/66/35/556206635.db2.gz NZJWDJPRFSARRF-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009007873 556240259 /nfs/dbraw/zinc/24/02/59/556240259.db2.gz HYSYWDKPQBGTFR-HXUWFJFHSA-N 0 0 449.850 4.422 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009089062 556245865 /nfs/dbraw/zinc/24/58/65/556245865.db2.gz VDNUFFLQOUBNLS-QFIPXVFZSA-N 0 0 431.444 4.192 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1OC ZINC000009186637 556250535 /nfs/dbraw/zinc/25/05/35/556250535.db2.gz YSDBYMKCEAIKFZ-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccccc1 ZINC000009483091 556294211 /nfs/dbraw/zinc/29/42/11/556294211.db2.gz VUPUAUXWNUPEOO-SANMLTNESA-N 0 0 445.563 4.162 50 30 IIEARN COc1ccc(OC)c([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009484425 556294556 /nfs/dbraw/zinc/29/45/56/556294556.db2.gz CQCPWXHYTMYGIS-NRFANRHFSA-N 0 0 445.519 4.383 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Br)cc2)cc1 ZINC000009560054 556299485 /nfs/dbraw/zinc/29/94/85/556299485.db2.gz CCAMVBSQNHOVRT-YJBOKZPZSA-N 0 0 426.310 4.462 50 30 IIEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccccc2)cc1 ZINC000013756974 556300758 /nfs/dbraw/zinc/30/07/58/556300758.db2.gz IBMKAAKWKAOBCL-OVBDPADQSA-N 0 0 443.598 4.448 50 30 IIEARN CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC ZINC000013914421 556332250 /nfs/dbraw/zinc/33/22/50/556332250.db2.gz MCSIRJQQSQBRFP-GZTJUZNOSA-N 0 0 446.912 4.182 50 30 IIEARN CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000032778485 556351355 /nfs/dbraw/zinc/35/13/55/556351355.db2.gz JXHQCRNPEXUAFF-WJOKGBTCSA-N 0 0 441.553 4.015 50 30 IIEARN Cc1ccc2c(c1)SC(=C1C=CC(=NC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)C=C1)N2 ZINC000014070030 556360798 /nfs/dbraw/zinc/36/07/98/556360798.db2.gz DTUZHYAJIXLYGJ-RTBURBONSA-N 0 0 445.544 4.159 50 30 IIEARN COc1ccc(S(=O)(=O)N/N=C\c2cccc(OCc3cccc(Cl)c3)c2)cc1 ZINC000032577599 556404520 /nfs/dbraw/zinc/40/45/20/556404520.db2.gz VYMYLVWMCLBGLE-UCQKPKSFSA-N 0 0 430.913 4.240 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC[C@H]1CCCO1)[C@@H]2c1ccco1 ZINC000014606323 556429407 /nfs/dbraw/zinc/42/94/07/556429407.db2.gz WMQZXZHDIAAEED-CRICUBBOSA-N 0 0 449.551 4.191 50 30 IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nncn2Cc2ccco2)c1C#N ZINC000032869327 556457578 /nfs/dbraw/zinc/45/75/78/556457578.db2.gz RUEDREOSQLTBQV-UHFFFAOYSA-N 0 0 438.557 4.445 50 30 IIEARN C=CCn1c(=O)c2oc3ccccc3c2nc1SCCC(=O)N1CCc2ccccc21 ZINC000032871255 556460775 /nfs/dbraw/zinc/46/07/75/556460775.db2.gz QWEUDIAQXBGNOE-UHFFFAOYSA-N 0 0 431.517 4.400 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1OC ZINC000013118869 556471491 /nfs/dbraw/zinc/47/14/91/556471491.db2.gz QVNPEKBUIBDQLD-OAQYLSRUSA-N 0 0 434.423 4.021 50 30 IIEARN CCOC(=O)/C(C(N)=O)=C1\OC(C(C)(C)C)=C\C1=N/N=C(c1ccccc1)c1ccccc1 ZINC000015023430 556488473 /nfs/dbraw/zinc/48/84/73/556488473.db2.gz IKEYTIVXEFJEHA-IRAPDOIDSA-N 0 0 445.519 4.143 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(-c4cccnc4)nn32)cc1OC ZINC000032906110 556551874 /nfs/dbraw/zinc/55/18/74/556551874.db2.gz XZAUUMYUNCJNQE-NRFANRHFSA-N 0 0 431.496 4.015 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1ccc(C)cc1C ZINC000032972283 556590259 /nfs/dbraw/zinc/59/02/59/556590259.db2.gz PJWKFCUOCPHWFU-UHFFFAOYSA-N 0 0 432.572 4.118 50 30 IIEARN CCc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2c(C)nn(CC)c2C)c1 ZINC000032971831 556590317 /nfs/dbraw/zinc/59/03/17/556590317.db2.gz CNSMRZHRBDFXPT-UHFFFAOYSA-N 0 0 447.539 4.209 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2C)cc1OC ZINC000032972379 556590584 /nfs/dbraw/zinc/59/05/84/556590584.db2.gz LTZFKNHEOMCUPI-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2C)cc1 ZINC000032972498 556590677 /nfs/dbraw/zinc/59/06/77/556590677.db2.gz QCBBJTUCJJABFG-UHFFFAOYSA-N 0 0 446.555 4.010 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1 ZINC000032984379 556604306 /nfs/dbraw/zinc/60/43/06/556604306.db2.gz SAXQEJYXUQLDTN-UHFFFAOYSA-N 0 0 434.448 4.356 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016732410 556631570 /nfs/dbraw/zinc/63/15/70/556631570.db2.gz WPOPLVJMHBZLRU-UNMCSNQZSA-N 0 0 437.467 4.148 50 30 IIEARN C=CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000100704032 556654438 /nfs/dbraw/zinc/65/44/38/556654438.db2.gz XNXAALIQGGAAGL-QPLCGJKRSA-N 0 0 441.512 4.437 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000017095138 556658587 /nfs/dbraw/zinc/65/85/87/556658587.db2.gz HPZYEMOPGVYGKB-SUMWQHHRSA-N 0 0 426.856 4.261 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN(Cc3cccs3)C[C@H]3CCCO3)sc2C1 ZINC000248338213 556680920 /nfs/dbraw/zinc/68/09/20/556680920.db2.gz RBMWWRGGIGRHGI-HZPDHXFCSA-N 0 0 429.611 4.426 50 30 IIEARN CCOC(=O)c1noc(C)c1CSc1nc(C(F)F)cc(-c2cn(C)nc2C)c1C#N ZINC000013640979 556705114 /nfs/dbraw/zinc/70/51/14/556705114.db2.gz OOOKCIZTCMDLOR-UHFFFAOYSA-N 0 0 447.467 4.365 50 30 IIEARN COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccncc2)C4=O)cc1OC ZINC000013723093 556717376 /nfs/dbraw/zinc/71/73/76/556717376.db2.gz FYQLAVDEIDZNSP-KSEXSDGBSA-N 0 0 430.460 4.067 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2cccnc2)cc1 ZINC000019770382 556912690 /nfs/dbraw/zinc/91/26/90/556912690.db2.gz DNGHPWDDLCINAY-CYFREDJKSA-N 0 0 432.520 4.403 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OC ZINC000019794539 556915845 /nfs/dbraw/zinc/91/58/45/556915845.db2.gz RSTRHLGCXMCVAS-GOSISDBHSA-N 0 0 440.293 4.199 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019804963 556918046 /nfs/dbraw/zinc/91/80/46/556918046.db2.gz NKQPXGYXJYGAEN-SBUREZEXSA-N 0 0 448.475 4.138 50 30 IIEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(Cl)c1 ZINC000020169150 556994663 /nfs/dbraw/zinc/99/46/63/556994663.db2.gz DTJOWWBJRONBSI-OAQYLSRUSA-N 0 0 433.932 4.286 50 30 IIEARN Cc1sc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)c(C#N)c1C ZINC000010813665 557029751 /nfs/dbraw/zinc/02/97/51/557029751.db2.gz XTVOCDSDOSLPDS-CYBMUJFWSA-N 0 0 444.003 4.133 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(Cl)cc2C)c1 ZINC000046126812 557038496 /nfs/dbraw/zinc/03/84/96/557038496.db2.gz AGYMLAWGSCRPPL-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2cccc(Cl)c2C)c1 ZINC000046127490 557038747 /nfs/dbraw/zinc/03/87/47/557038747.db2.gz FLIBQJUOZSCNQU-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)cc2Cl)cc1 ZINC000046128223 557039042 /nfs/dbraw/zinc/03/90/42/557039042.db2.gz ZLIDQAMJMODTBA-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C(C)C)cc2)ccc1C ZINC000046130697 557039816 /nfs/dbraw/zinc/03/98/16/557039816.db2.gz CCDAARKGNOVDST-JOCHJYFZSA-N 0 0 436.556 4.454 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2Cl)c1 ZINC000046131960 557040202 /nfs/dbraw/zinc/04/02/02/557040202.db2.gz RTVBYLTTYGFICN-INIZCTEOSA-N 0 0 431.920 4.043 50 30 IIEARN C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(C#N)c2C1 ZINC000017246152 557041456 /nfs/dbraw/zinc/04/14/56/557041456.db2.gz VJOHVQJQGVJGMO-OAHLLOKOSA-N 0 0 443.594 4.171 50 30 IIEARN CCCCCCCOc1ccc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000098046914 557046587 /nfs/dbraw/zinc/04/65/87/557046587.db2.gz XKQBGULKHPRYIJ-FQEVSTJZSA-N 0 0 433.570 4.458 50 30 IIEARN C=CCN(C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)c1nc2c(s1)CCCC2 ZINC000017365510 557074677 /nfs/dbraw/zinc/07/46/77/557074677.db2.gz KPLQIHNGOGNNNP-UHFFFAOYSA-N 0 0 440.956 4.362 50 30 IIEARN COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccc(C#N)c4)cc3)o2)cc1 ZINC000033308317 557088568 /nfs/dbraw/zinc/08/85/68/557088568.db2.gz IFVZGUZEPSNHLM-UHFFFAOYSA-N 0 0 426.432 4.448 50 30 IIEARN COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1 ZINC000011330416 557091216 /nfs/dbraw/zinc/09/12/16/557091216.db2.gz WRMDWAIRXLOJEP-UHFFFAOYSA-N 0 0 437.883 4.423 50 30 IIEARN C=CCNC(=O)C1CCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)CC1 ZINC000033310186 557093655 /nfs/dbraw/zinc/09/36/55/557093655.db2.gz BRSAKWGBCNTXFA-UHFFFAOYSA-N 0 0 449.555 4.494 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C)cc2)cc1F ZINC000009472186 557147031 /nfs/dbraw/zinc/14/70/31/557147031.db2.gz ZZFGJJHNBXNWPQ-QFIPXVFZSA-N 0 0 432.451 4.316 50 30 IIEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719233 557149193 /nfs/dbraw/zinc/14/91/93/557149193.db2.gz LJMGDPDHFDNDJQ-IBGZPJMESA-N 0 0 446.297 4.264 50 30 IIEARN C=C(CC(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C(F)(F)F)C(F)(F)F ZINC000095708012 557159919 /nfs/dbraw/zinc/15/99/19/557159919.db2.gz OICRDFIVTSEVJJ-UHFFFAOYSA-N 0 0 430.141 4.006 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2o1 ZINC000009263532 557184884 /nfs/dbraw/zinc/18/48/84/557184884.db2.gz IRQUQQCDDNUJND-UHFFFAOYSA-N 0 0 434.477 4.337 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796019 557204577 /nfs/dbraw/zinc/20/45/77/557204577.db2.gz QEUNYKBXPAJCLW-QFIPXVFZSA-N 0 0 433.460 4.205 50 30 IIEARN COc1ccc(N2C(=O)[C@H](C)S/C2=N/S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000100975282 557209282 /nfs/dbraw/zinc/20/92/82/557209282.db2.gz KAMSXCUDWKCLMN-OXBTWTFQSA-N 0 0 426.519 4.062 50 30 IIEARN N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)CCC2 ZINC000000806083 557227653 /nfs/dbraw/zinc/22/76/53/557227653.db2.gz NYBBUZJLOXFDTK-UHFFFAOYSA-N 0 0 449.985 4.189 50 30 IIEARN CCOC(=O)C(=CNCc1ccccc1)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl ZINC000100205944 557247544 /nfs/dbraw/zinc/24/75/44/557247544.db2.gz TYIHDBIQDVFYHV-RAXLEYEMSA-N 0 0 441.242 4.460 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287466 557267988 /nfs/dbraw/zinc/26/79/88/557267988.db2.gz PEZKYVWJLHLNNK-AYWGPLOBSA-N 0 0 444.462 4.407 50 30 IIEARN O=C(C=CNc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1cccc2ccccc21 ZINC000101358680 557275516 /nfs/dbraw/zinc/27/55/16/557275516.db2.gz MHARIWOXVIMPST-DTQAZKPQSA-N 0 0 430.489 4.239 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cccc(OC)c3O)C(=O)N2CC)cc1 ZINC000101525087 557290716 /nfs/dbraw/zinc/29/07/16/557290716.db2.gz GUNKZBBBKQACAC-DMYTXEOQSA-N 0 0 426.494 4.201 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc(CN2CCOCC2)cs1 ZINC000014137641 557309572 /nfs/dbraw/zinc/30/95/72/557309572.db2.gz DPSMSJVOBWAVJL-UHFFFAOYSA-N 0 0 436.562 4.250 50 30 IIEARN C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000002850808 557314985 /nfs/dbraw/zinc/31/49/85/557314985.db2.gz YWGVFMIFEIQLPC-UHFFFAOYSA-N 0 0 431.612 4.393 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102543263 557348379 /nfs/dbraw/zinc/34/83/79/557348379.db2.gz LNBZYIPFHAYPGH-HOGKFDNTSA-N 0 0 433.460 4.448 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000102663890 557362289 /nfs/dbraw/zinc/36/22/89/557362289.db2.gz MQBLTUUSRBXJPR-BIKSHUFOSA-N 0 0 447.516 4.105 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4OC)CC3)c2c1 ZINC000044167585 557365215 /nfs/dbraw/zinc/36/52/15/557365215.db2.gz HXDUULYGWPJELA-UHFFFAOYSA-N 0 0 444.535 4.047 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102677165 557367980 /nfs/dbraw/zinc/36/79/80/557367980.db2.gz YQBGRIKYXXXVCY-YDJIHCHBSA-N 0 0 448.500 4.103 50 30 IIEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2C)cc1 ZINC000100213060 557369500 /nfs/dbraw/zinc/36/95/00/557369500.db2.gz ICARRPUHORFNIH-OAFDPHIXSA-N 0 0 439.537 4.070 50 30 IIEARN COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102727120 557369958 /nfs/dbraw/zinc/36/99/58/557369958.db2.gz ZGBFPKRIQKLDFO-MOBKVPTQSA-N 0 0 437.536 4.369 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 ZINC000102771515 557381888 /nfs/dbraw/zinc/38/18/88/557381888.db2.gz ANZWUJNJHGAJTQ-FIMCBBJJSA-N 0 0 429.472 4.267 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 ZINC000102771513 557381907 /nfs/dbraw/zinc/38/19/07/557381907.db2.gz ANZWUJNJHGAJTQ-LEQIOXTRSA-N 0 0 429.472 4.267 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803562 557385903 /nfs/dbraw/zinc/38/59/03/557385903.db2.gz AMPRPJXXVSZOCH-MRJHHRETSA-N 0 0 434.448 4.017 50 30 IIEARN Cc1nn(-c2ccccc2)c(C)c1/C=C\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033477461 557400902 /nfs/dbraw/zinc/40/09/02/557400902.db2.gz MRAUTVUGPROCFR-PFONDFGASA-N 0 0 435.549 4.170 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102869441 557405067 /nfs/dbraw/zinc/40/50/67/557405067.db2.gz AFWKJYSVECCZDY-MRJHHRETSA-N 0 0 430.416 4.364 50 30 IIEARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000000845106 557417226 /nfs/dbraw/zinc/41/72/26/557417226.db2.gz AYPJMSUZCBUNPD-LLVKDONJSA-N 0 0 435.937 4.476 50 30 IIEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Br)c1 ZINC000104083739 557449885 /nfs/dbraw/zinc/44/98/85/557449885.db2.gz KAXBUXAXPKQKFG-AWEZNQCLSA-N 0 0 436.265 4.181 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)SC1=S ZINC000002993404 557670432 /nfs/dbraw/zinc/67/04/32/557670432.db2.gz FIYHGRLBHCKCCQ-RGEXLXHISA-N 0 0 442.518 4.440 50 30 IIEARN C[C@@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C ZINC000003376204 562935062 /nfs/dbraw/zinc/93/50/62/562935062.db2.gz SLTKVVNFYAYDQU-LBPRGKRZSA-N 0 0 446.989 4.207 50 30 IIEARN Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)c1 ZINC000008818472 562964375 /nfs/dbraw/zinc/96/43/75/562964375.db2.gz HHPHIXZDSKXPNI-CVKSISIWSA-N 0 0 441.516 4.190 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009070057 562966843 /nfs/dbraw/zinc/96/68/43/562966843.db2.gz VQTFHEHEOGKKFT-QFIPXVFZSA-N 0 0 449.459 4.084 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000009177330 562967880 /nfs/dbraw/zinc/96/78/80/562967880.db2.gz AZXVHGLYSPMUHG-QFIPXVFZSA-N 0 0 449.507 4.240 50 30 IIEARN O=C(C=Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000034687989 563086865 /nfs/dbraw/zinc/08/68/65/563086865.db2.gz OBSRTNGNQBVGJW-OUKQBFOZSA-N 0 0 431.945 4.243 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c(C)c1 ZINC000103886356 568622302 /nfs/dbraw/zinc/62/23/02/568622302.db2.gz MIZSLDAFENBFBP-ZHHPLPSFSA-N 0 0 444.487 4.029 50 30 IIEARN C=CCOC[C@H](O)CN(Cc1ccccc1F)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984654 568623600 /nfs/dbraw/zinc/62/36/00/568623600.db2.gz FEGVXVDZMPGKAO-NHCUHLMSSA-N 0 0 432.923 4.038 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2nc(SCc3ccc(C)cc3)[nH]c(=O)c21 ZINC000086057251 568642460 /nfs/dbraw/zinc/64/24/60/568642460.db2.gz YDSIYOBHYMJNRH-GOSISDBHSA-N 0 0 433.533 4.410 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)ccc1OC)C1=C(CC(C)(C)CC1=O)N2 ZINC000000959784 568646569 /nfs/dbraw/zinc/64/65/69/568646569.db2.gz WEZAIUBWTNRPFC-KRWDZBQOSA-N 0 0 441.553 4.100 50 30 IIEARN O=[N+]([O-])c1ccc(CSc2nnc3n(/N=C/c4ccc(Cl)cc4Cl)cnn23)cc1 ZINC000001055090 568653684 /nfs/dbraw/zinc/65/36/84/568653684.db2.gz DBHCBYDXAWZGPW-DNTJNYDQSA-N 0 0 448.295 4.315 50 30 IIEARN COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000001059385 568655409 /nfs/dbraw/zinc/65/54/09/568655409.db2.gz BYFLNWCACMEHJM-NRFANRHFSA-N 0 0 432.520 4.286 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2Cl)cc1 ZINC000001101089 568657990 /nfs/dbraw/zinc/65/79/90/568657990.db2.gz AUFFWPHMKSNARH-HXUWFJFHSA-N 0 0 439.895 4.383 50 30 IIEARN COc1ccc(C2=C(Nc3ccc(C(=O)N4CCOCC4)cc3)c3ccccc3C2=O)cc1 ZINC000001089413 568658268 /nfs/dbraw/zinc/65/82/68/568658268.db2.gz GMRDXVYIRNZUCM-UHFFFAOYSA-N 0 0 440.499 4.344 50 30 IIEARN COc1ccc2c(c1)C(N1CCN(C(=O)c3cccc(C#N)c3)CC1)=Nc1ccccc1O2 ZINC000034813147 568738279 /nfs/dbraw/zinc/73/82/79/568738279.db2.gz NGMRPKAODOXCTG-UHFFFAOYSA-N 0 0 438.487 4.209 50 30 IIEARN N#CCCN(C(=O)CN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)c1ccccc1 ZINC000001861467 568742066 /nfs/dbraw/zinc/74/20/66/568742066.db2.gz IEGIEOJMKCIGNL-OIFMPOKBSA-N 0 0 433.558 4.391 50 30 IIEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCC)cc4)nn3c2=O)cc1 ZINC000003636982 568752210 /nfs/dbraw/zinc/75/22/10/568752210.db2.gz YLTRFPVEMHZZQI-PGMHBOJBSA-N 0 0 433.533 4.109 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 ZINC000100951252 568803747 /nfs/dbraw/zinc/80/37/47/568803747.db2.gz WQQNGHFHSGICFJ-QGZVFWFLSA-N 0 0 429.517 4.218 50 30 IIEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000011617255 568820539 /nfs/dbraw/zinc/82/05/39/568820539.db2.gz LMFSXYFAZSMQIW-VHXPQNKSSA-N 0 0 447.520 4.341 50 30 IIEARN C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SCc1cccc(F)c1 ZINC000011787264 568820575 /nfs/dbraw/zinc/82/05/75/568820575.db2.gz XMFIOTDUFPYEQT-UHFFFAOYSA-N 0 0 426.517 4.256 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2c(C)cccc2C)C1 ZINC000012062047 568821544 /nfs/dbraw/zinc/82/15/44/568821544.db2.gz JQQVNLNXIOAFOS-NRFANRHFSA-N 0 0 442.563 4.374 50 30 IIEARN C=CCOc1ccccc1CN(C(=O)c1ccc(NC(N)=O)cc1)c1ccc2c(c1)OCO2 ZINC000014139450 568825197 /nfs/dbraw/zinc/82/51/97/568825197.db2.gz QICCJCHVPUNNRQ-UHFFFAOYSA-N 0 0 445.475 4.318 50 30 IIEARN O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000015782727 568826416 /nfs/dbraw/zinc/82/64/16/568826416.db2.gz GQPNZUFPPMECNN-UHFFFAOYSA-N 0 0 432.499 4.314 50 30 IIEARN C=C(Cl)CSc1nnc(CCNC(=O)c2ccc(C)s2)n1-c1ccc(OC)cc1 ZINC000014983975 568827600 /nfs/dbraw/zinc/82/76/00/568827600.db2.gz RZMUIUKMIISCGK-UHFFFAOYSA-N 0 0 449.001 4.463 50 30 IIEARN C=CCN(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000015061951 568828151 /nfs/dbraw/zinc/82/81/51/568828151.db2.gz YJTQVKNSHGPUJC-NRFANRHFSA-N 0 0 437.565 4.055 50 30 IIEARN C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)cc1OCC ZINC000016361312 568829628 /nfs/dbraw/zinc/82/96/28/568829628.db2.gz DLLPTZZWVNOYHK-NRFANRHFSA-N 0 0 425.460 4.056 50 30 IIEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCCCC)cc4)c(=O)n3n2)cc1 ZINC000016736565 568830210 /nfs/dbraw/zinc/83/02/10/568830210.db2.gz OQBAPJBOEAINTF-XLNRJJMWSA-N 0 0 447.560 4.500 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1O ZINC000001064167 568832916 /nfs/dbraw/zinc/83/29/16/568832916.db2.gz BPQALGNNHNBCBZ-UHFFFAOYSA-N 0 0 445.342 4.330 50 30 IIEARN C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 ZINC000001114216 568833128 /nfs/dbraw/zinc/83/31/28/568833128.db2.gz NZIJCDUODLWQSL-UHFFFAOYSA-N 0 0 439.606 4.321 50 30 IIEARN CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000015838485 568844524 /nfs/dbraw/zinc/84/45/24/568844524.db2.gz XBWHWVLCWRNCKR-UHFFFAOYSA-N 0 0 436.537 4.172 50 30 IIEARN Cc1ccc(S(=O)(=O)c2nc(N=NCc3cccc([N+](=O)[O-])c3)sc2Cl)cc1 ZINC000009444485 568883393 /nfs/dbraw/zinc/88/33/93/568883393.db2.gz PUQAUZJJVIUSMR-VXLYETTFSA-N 0 0 436.902 4.292 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 ZINC000504568070 568903524 /nfs/dbraw/zinc/90/35/24/568903524.db2.gz RYTHVCARWMHCGL-AFMDSPMNSA-N 0 0 439.552 4.143 50 30 biogenic IIEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 ZINC000504568071 568903530 /nfs/dbraw/zinc/90/35/30/568903530.db2.gz RYTHVCARWMHCGL-BCHFMIIMSA-N 0 0 439.552 4.143 50 30 biogenic IIEARN Cc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccccc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167243 568967571 /nfs/dbraw/zinc/96/75/71/568967571.db2.gz RKGQYULPRKVCLE-SANMLTNESA-N 0 0 439.540 4.456 50 30 IIEARN Cc1nc(C#N)c(N2CCC(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)CC2)o1 ZINC000170607605 569144227 /nfs/dbraw/zinc/14/42/27/569144227.db2.gz REQHRTLFPGZUOA-UHFFFAOYSA-N 0 0 429.452 4.112 50 30 IIEARN C[C@@H](Sc1nc(N)c(C#N)c(C2CC2)c1C#N)C(=O)Nc1ccc(Br)cc1 ZINC000013577389 569156049 /nfs/dbraw/zinc/15/60/49/569156049.db2.gz UBARNXIKECTDRE-SNVBAGLBSA-N 0 0 442.342 4.166 50 30 IIEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(Br)ccc3O)C(=O)N2C)cc1 ZINC000252597266 569193283 /nfs/dbraw/zinc/19/32/83/569193283.db2.gz CQUZGUGGTIEPEX-NOPVENIWSA-N 0 0 447.310 4.175 50 30 IIEARN CCOc1cc(C=NO)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000252620452 569199295 /nfs/dbraw/zinc/19/92/95/569199295.db2.gz MEJWUAOVHAQBCE-UHFFFAOYSA-N 0 0 426.179 4.265 50 30 IIEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCCC3)n2)cc1 ZINC000252624240 569202638 /nfs/dbraw/zinc/20/26/38/569202638.db2.gz PJUJKVRBHYBTAF-UHFFFAOYSA-N 0 0 438.879 4.223 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000002222525 569204666 /nfs/dbraw/zinc/20/46/66/569204666.db2.gz PQJKOJXEWWNTMN-PJXFJRINSA-N 0 0 445.928 4.107 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1 ZINC000002222529 569204694 /nfs/dbraw/zinc/20/46/94/569204694.db2.gz PQJKOJXEWWNTMN-JOGXUEJDSA-N 0 0 445.928 4.107 50 30 IIEARN O=C1/C(=C\c2ccc(N3CCOCC3)cc2)SC(=Nc2ccccc2)N1C[C@@H]1CCCO1 ZINC000252634247 569206817 /nfs/dbraw/zinc/20/68/17/569206817.db2.gz WLPQUXWWPXYFKN-UZWUCAFWSA-N 0 0 449.576 4.306 50 30 IIEARN COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccc(OC)c(O)c2)C4=O)cc1 ZINC000253414844 569266163 /nfs/dbraw/zinc/26/61/63/569266163.db2.gz YUEGVLQGJMJVIF-WQFTWXBESA-N 0 0 444.439 4.467 50 30 biogenic IIEARN O=C1c2ccccc2C(=O)C(N2CCCC2)=C1Nc1cccc(I)c1 ZINC000027548827 569271806 /nfs/dbraw/zinc/27/18/06/569271806.db2.gz WCWQILJCRSPIOA-UHFFFAOYSA-N 0 0 444.272 4.090 50 30 IIEARN COc1ccc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1OC ZINC000000662263 569284917 /nfs/dbraw/zinc/28/49/17/569284917.db2.gz XTHSATPBPWAVDK-UHFFFAOYSA-N 0 0 449.488 4.097 50 30 IIEARN Cc1cc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n2c3ccccc3nc2c1C#N ZINC000008746300 569290308 /nfs/dbraw/zinc/29/03/08/569290308.db2.gz SMPWYRMXVNNYRD-OAHLLOKOSA-N 0 0 444.516 4.193 50 30 IIEARN CCc1cc(SCC(=O)Nc2ccc3c(c2)OCO3)n2c3ccccc3nc2c1C#N ZINC000008825223 569290993 /nfs/dbraw/zinc/29/09/93/569290993.db2.gz UTHSQPINUCSGAW-UHFFFAOYSA-N 0 0 430.489 4.381 50 30 IIEARN Cc1nn(-c2cc(C)cc(C)c2)c(NS(=O)(=O)c2cccc(C#N)c2)c1Br ZINC000225392884 569297206 /nfs/dbraw/zinc/29/72/06/569297206.db2.gz ANUFCIHWYQCWDY-UHFFFAOYSA-N 0 0 445.342 4.233 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1ncnc3c1cnn3-c1ccccc1)CCCC2 ZINC000010212885 569299440 /nfs/dbraw/zinc/29/94/40/569299440.db2.gz SMKRZGIGYVFMEG-UHFFFAOYSA-N 0 0 446.561 4.358 50 30 IIEARN O=C(COc1ccc(Cl)cc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002400247 569299547 /nfs/dbraw/zinc/29/95/47/569299547.db2.gz IDVHDWCMDUDJFE-OAHLLOKOSA-N 0 0 432.267 4.184 50 30 IIEARN COc1cccc(/C=N/n2c3ncn(-c4ccccc4)c(=O)c3c3nc4ccccc4nc32)c1 ZINC000002433456 569303432 /nfs/dbraw/zinc/30/34/32/569303432.db2.gz SHHNPTVWBSROGY-RWPZCVJISA-N 0 0 446.470 4.174 50 30 IIEARN C[C@@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000013027414 569307253 /nfs/dbraw/zinc/30/72/53/569307253.db2.gz IGHXRJJBCFZIBH-OAHLLOKOSA-N 0 0 442.562 4.376 50 30 IIEARN N#Cc1cccc(NC(=O)CSCc2nc(=O)c3c(-c4cccs4)csc3[nH]2)c1 ZINC000013129665 569311253 /nfs/dbraw/zinc/31/12/53/569311253.db2.gz HZRFTSQEWBZLCZ-UHFFFAOYSA-N 0 0 438.559 4.457 50 30 IIEARN COC(=O)c1cc(Br)cc(C(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)c1 ZINC000328594187 569317631 /nfs/dbraw/zinc/31/76/31/569317631.db2.gz XSXUOYXZPNCMMW-CQSZACIVSA-N 0 0 447.329 4.138 50 30 IIEARN COc1ccc(CN(C(=O)CCCOc2ccc(C#N)cc2OC)c2nccs2)cc1 ZINC000078976537 569321259 /nfs/dbraw/zinc/32/12/59/569321259.db2.gz MRSKLIPKLNPZQT-UHFFFAOYSA-N 0 0 437.521 4.424 50 30 IIEARN CCOC(=O)c1sc(NC(=O)c2cc(Br)cc(C)c2OC)c(C#N)c1C ZINC000020100729 569333769 /nfs/dbraw/zinc/33/37/69/569333769.db2.gz WWRVLXRWNZGINE-UHFFFAOYSA-N 0 0 437.315 4.437 50 30 IIEARN COc1ccccc1CNC=C1C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020132762 569335439 /nfs/dbraw/zinc/33/54/39/569335439.db2.gz KIYNMBNWMHEYPD-LFVJCYFKSA-N 0 0 448.544 4.168 50 30 IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020309100 569359586 /nfs/dbraw/zinc/35/95/86/569359586.db2.gz GZNJCDWFDAVDAX-QFIPXVFZSA-N 0 0 448.494 4.215 50 30 IIEARN CCCCc1nc(N2CCN(C(=O)c3cccs3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095475523 569372742 /nfs/dbraw/zinc/37/27/42/569372742.db2.gz UCSFBKQYVBRFJX-UHFFFAOYSA-N 0 0 438.597 4.171 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(C)=O ZINC000096287464 569390343 /nfs/dbraw/zinc/39/03/43/569390343.db2.gz VAWHZKWKYKESKH-HXUWFJFHSA-N 0 0 432.973 4.249 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000002487271 569405210 /nfs/dbraw/zinc/40/52/10/569405210.db2.gz RUJVXYFCTVMUCM-QUCCMNQESA-N 0 0 444.553 4.252 50 30 IIEARN C=C(C[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@@H]1CC=C(C)CC1 ZINC000002503868 569406049 /nfs/dbraw/zinc/40/60/49/569406049.db2.gz CYPGCXPAVMIZPQ-VQIMIIECSA-N 0 0 431.476 4.132 50 30 IIEARN N#CCOc1ccccc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000002771509 569420988 /nfs/dbraw/zinc/42/09/88/569420988.db2.gz QFFQKLXUYMWQAC-HSZRJFAPSA-N 0 0 425.513 4.402 50 30 IIEARN COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1COc1cccc([N+](=O)[O-])c1 ZINC000002792152 569421958 /nfs/dbraw/zinc/42/19/58/569421958.db2.gz YZHPHTISBWAQST-LSHDLFTRSA-N 0 0 449.439 4.316 50 30 IIEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 ZINC000057473529 569435716 /nfs/dbraw/zinc/43/57/16/569435716.db2.gz IOJFDKWWQZLWSX-UHFFFAOYSA-N 0 0 446.557 4.303 50 30 IIEARN C=CCNC(=O)CSc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-] ZINC000003020744 569435955 /nfs/dbraw/zinc/43/59/55/569435955.db2.gz BFTWJYFMOMRMEY-UHFFFAOYSA-N 0 0 439.415 4.260 50 30 IIEARN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000003259111 569443135 /nfs/dbraw/zinc/44/31/35/569443135.db2.gz PWFMTZAFSWQJPD-UHFFFAOYSA-N 0 0 426.517 4.475 50 30 IIEARN N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000003279102 569443787 /nfs/dbraw/zinc/44/37/87/569443787.db2.gz QPANXJYFRZSMSU-UHFFFAOYSA-N 0 0 430.464 4.127 50 30 IIEARN Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000003300038 569444916 /nfs/dbraw/zinc/44/49/16/569444916.db2.gz AVUSHRYPVIMKBA-UHFFFAOYSA-N 0 0 438.582 4.212 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2sc(CC)cc2c1=O ZINC000003405050 569449908 /nfs/dbraw/zinc/44/99/08/569449908.db2.gz XWPXSVNNKLBWAS-UHFFFAOYSA-N 0 0 425.579 4.426 50 30 IIEARN CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2/N=C/c1cccc2[nH]ccc21 ZINC000032095575 569459812 /nfs/dbraw/zinc/45/98/12/569459812.db2.gz DEROKDRSSKZIQM-IPBVOBEMSA-N 0 0 428.536 4.040 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccccc1OC ZINC000004187251 569460819 /nfs/dbraw/zinc/46/08/19/569460819.db2.gz XVCSQIKTPDDGJR-UHFFFAOYSA-N 0 0 434.565 4.159 50 30 IIEARN COc1ccc(OC)c(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c1 ZINC000038653640 569465779 /nfs/dbraw/zinc/46/57/79/569465779.db2.gz VQCTYUYTIQHWMS-UHFFFAOYSA-N 0 0 434.471 4.118 50 30 IIEARN CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008662343 569469885 /nfs/dbraw/zinc/46/98/85/569469885.db2.gz JZYDIGFMOMRZRH-LYAKXMMSSA-N 0 0 447.531 4.330 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008747895 569473137 /nfs/dbraw/zinc/47/31/37/569473137.db2.gz HGKQDFYAYQIMAT-MGPUTAFESA-N 0 0 437.521 4.349 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000008767228 569474855 /nfs/dbraw/zinc/47/48/55/569474855.db2.gz WUXFZABCOQIPQX-UHFFFAOYSA-N 0 0 428.832 4.135 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000008897821 569483960 /nfs/dbraw/zinc/48/39/60/569483960.db2.gz LFXCJXUYMZMKJD-JOCHJYFZSA-N 0 0 427.460 4.298 50 30 IIEARN N#Cc1ccc(NC(=O)COC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)cc1 ZINC000040051765 569484510 /nfs/dbraw/zinc/48/45/10/569484510.db2.gz XGVRUDVIJCOKRH-UHFFFAOYSA-N 0 0 448.788 4.212 50 30 IIEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 ZINC000008920467 569486524 /nfs/dbraw/zinc/48/65/24/569486524.db2.gz KTSAJZMBEXMEOC-QHCPKHFHSA-N 0 0 440.337 4.321 50 30 IIEARN Cc1cc2nc(NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)c3ccccc3n2n1 ZINC000040149294 569492473 /nfs/dbraw/zinc/49/24/73/569492473.db2.gz AOVXYGMNMLVNOH-UHFFFAOYSA-N 0 0 440.486 4.014 50 30 IIEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@@H](O)c3ccccc3)c(C)c2cc1Cl ZINC000009135298 569507069 /nfs/dbraw/zinc/50/70/69/569507069.db2.gz VLFCWCMRYWFTOE-HXUWFJFHSA-N 0 0 441.911 4.102 50 30 IIEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O ZINC000009158722 569508504 /nfs/dbraw/zinc/50/85/04/569508504.db2.gz AJNOJRCQXKCTMZ-HCGGYXKBSA-N 0 0 433.254 4.014 50 30 IIEARN COc1cc(C(=O)Oc2ccc3c(c2C)O/C(=C\c2ccco2)C3=O)cc(OC)c1OC ZINC000009236396 569514140 /nfs/dbraw/zinc/51/41/40/569514140.db2.gz CCWDKLDDQDHTAE-PDGQHHTCSA-N 0 0 436.416 4.449 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NC2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000009253413 569516203 /nfs/dbraw/zinc/51/62/03/569516203.db2.gz IFILDMWVEJEHDO-KBPBESRZSA-N 0 0 431.627 4.308 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000009262751 569517049 /nfs/dbraw/zinc/51/70/49/569517049.db2.gz XAFXBLNHRPKJCW-UHFFFAOYSA-N 0 0 433.537 4.189 50 30 IIEARN COc1ccc([C@@H]2C[C@@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 ZINC000009282864 569518746 /nfs/dbraw/zinc/51/87/46/569518746.db2.gz MQFYKRKOMCUPSW-OALUTQOASA-N 0 0 425.575 4.376 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccc(F)c1 ZINC000009289916 569519651 /nfs/dbraw/zinc/51/96/51/569519651.db2.gz OQSIJZZUZFDVKY-UHFFFAOYSA-N 0 0 428.489 4.018 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009349900 569524810 /nfs/dbraw/zinc/52/48/10/569524810.db2.gz DDKBTICIHPIHDP-JOCHJYFZSA-N 0 0 448.475 4.482 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 ZINC000009354174 569525064 /nfs/dbraw/zinc/52/50/64/569525064.db2.gz SRYGCURNQLJXEM-HJPURHCSSA-N 0 0 429.472 4.424 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000009373752 569527147 /nfs/dbraw/zinc/52/71/47/569527147.db2.gz NPOKDSCWESQCQD-JOCHJYFZSA-N 0 0 441.499 4.475 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(F)cc1 ZINC000009380003 569527799 /nfs/dbraw/zinc/52/77/99/569527799.db2.gz PHAYAYWVBSOHCD-QFIPXVFZSA-N 0 0 441.499 4.394 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cccc(C(=O)OCC)c3)c(=O)oc2c1 ZINC000009409586 569531049 /nfs/dbraw/zinc/53/10/49/569531049.db2.gz AROFZYUYHJYLHL-UHFFFAOYSA-N 0 0 435.476 4.414 50 30 IIEARN COc1cc(OC)cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)c1 ZINC000009420511 569532653 /nfs/dbraw/zinc/53/26/53/569532653.db2.gz DBIWBIMQELBWOF-NYAPKIOYSA-N 0 0 446.411 4.268 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009456890 569536792 /nfs/dbraw/zinc/53/67/92/569536792.db2.gz AZRDGLFDFWPOEP-QHCPKHFHSA-N 0 0 427.456 4.236 50 30 IIEARN C=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O ZINC000009474209 569539027 /nfs/dbraw/zinc/53/90/27/569539027.db2.gz BRMOVMMOZSEQLO-HXUWFJFHSA-N 0 0 449.576 4.092 50 30 IIEARN C=CCn1c(SCc2cc3c(cc2Br)OCO3)nnc1-c1ccncc1 ZINC000009494514 569540951 /nfs/dbraw/zinc/54/09/51/569540951.db2.gz GPOOIJCQKCQNSP-UHFFFAOYSA-N 0 0 431.315 4.310 50 30 IIEARN Cc1cc(SCC(=O)Nc2ccc3c(c2)OCCO3)n2c3ccccc3nc2c1C#N ZINC000009520272 569544362 /nfs/dbraw/zinc/54/43/62/569544362.db2.gz DXZGQCNPKAESMR-UHFFFAOYSA-N 0 0 430.489 4.170 50 30 IIEARN Cc1occc1-c1nnc(SCC(=O)N(CCC#N)Cc2ccco2)n1-c1ccccc1 ZINC000009593252 569550410 /nfs/dbraw/zinc/55/04/10/569550410.db2.gz CRLDMGXIWLLHGO-UHFFFAOYSA-N 0 0 447.520 4.463 50 30 IIEARN COc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)Nc1ccccc1Cl ZINC000009612718 569552911 /nfs/dbraw/zinc/55/29/11/569552911.db2.gz QAJUNOIWRNZSPY-UHFFFAOYSA-N 0 0 441.896 4.273 50 30 IIEARN Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1NC(=O)c1ccco1 ZINC000009632958 569554108 /nfs/dbraw/zinc/55/41/08/569554108.db2.gz QEFWRUWTAKLVCW-UHFFFAOYSA-N 0 0 437.839 4.161 50 30 IIEARN Cc1ccc(Cn2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 ZINC000009670612 569558356 /nfs/dbraw/zinc/55/83/56/569558356.db2.gz IYRZZMHFBARFHM-UHFFFAOYSA-N 0 0 440.528 4.356 50 30 IIEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000009764269 569566731 /nfs/dbraw/zinc/56/67/31/569566731.db2.gz SPPCBPRUTIRGTN-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN COc1cccc([C@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000010013619 569577133 /nfs/dbraw/zinc/57/71/33/569577133.db2.gz RVQILFJXFPRVCM-QFIPXVFZSA-N 0 0 436.483 4.450 50 30 IIEARN COC(=O)N1CCc2ccc(Br)cc2[C@@H]1C(=O)Nc1cc(Cl)ccc1C#N ZINC000077200079 569586330 /nfs/dbraw/zinc/58/63/30/569586330.db2.gz WQEDOVCNUVBBBI-QGZVFWFLSA-N 0 0 448.704 4.278 50 30 IIEARN Brc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000008872032 518217383 /nfs/dbraw/zinc/21/73/83/518217383.db2.gz WHCKDXSZWCQNKW-PXLXIMEGSA-N 0 0 444.381 4.061 50 30 IIEARN C#CCN(Cc1ccc(F)cc1)C(=O)NCC1(c2cc(Cl)ccc2OC)CCOCC1 ZINC000062501988 518260930 /nfs/dbraw/zinc/26/09/30/518260930.db2.gz MFPFFQXBVXHRAL-UHFFFAOYSA-N 0 0 444.934 4.381 50 30 IIEARN C=C(C)COc1cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c2cc1Cl ZINC000009135296 518611978 /nfs/dbraw/zinc/61/19/78/518611978.db2.gz VLFCWCMRYWFTOE-FQEVSTJZSA-N 0 0 441.911 4.102 50 30 IIEARN C=C(C)Cn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCc1ccccc1-3 ZINC000002372612 518640809 /nfs/dbraw/zinc/64/08/09/518640809.db2.gz NMWHCMGYMVUCRP-UHFFFAOYSA-N 0 0 426.563 4.455 50 30 IIEARN C=CCN(C(=O)/C(=C\c1ccccc1)n1nnnc1C)c1nc(-c2ccccc2)cs1 ZINC000096600728 518728307 /nfs/dbraw/zinc/72/83/07/518728307.db2.gz PJFIIXLMHLKVOP-RCCKNPSSSA-N 0 0 428.521 4.322 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)NCCC ZINC000036122951 518748675 /nfs/dbraw/zinc/74/86/75/518748675.db2.gz CAVKJJQPJREJER-NRFANRHFSA-N 0 0 441.597 4.169 50 30 IIEARN C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 ZINC000012280658 518768775 /nfs/dbraw/zinc/76/87/75/518768775.db2.gz GKIXWZVVUWNCDL-UHFFFAOYSA-N 0 0 433.487 4.169 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cccc3F)s2)cc1 ZINC000009427341 518772729 /nfs/dbraw/zinc/77/27/29/518772729.db2.gz BMPAYVBZHKFVIA-UHFFFAOYSA-N 0 0 431.514 4.050 50 30 IIEARN C=CCN(Cc1cccc(C#N)c1)C(=O)N[C@H](C(=O)N1CCC(C)CC1)c1ccccc1 ZINC000058202338 518783892 /nfs/dbraw/zinc/78/38/92/518783892.db2.gz MJBQQFDSTTWBOG-DEOSSOPVSA-N 0 0 430.552 4.256 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(CC)cc1 ZINC000013843741 518827713 /nfs/dbraw/zinc/82/77/13/518827713.db2.gz XIOGCZIWKVHMSA-IVTNFPRSSA-N 0 0 430.526 4.235 50 30 IIEARN C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCC(C)CC1 ZINC000035991415 518841314 /nfs/dbraw/zinc/84/13/14/518841314.db2.gz UXEJEAYITQOUFV-NRFANRHFSA-N 0 0 431.964 4.141 50 30 IIEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4cccs4)n3)sc2C1 ZINC000012364966 518978556 /nfs/dbraw/zinc/97/85/56/518978556.db2.gz MGLDKFHRYYYXOI-LBPRGKRZSA-N 0 0 426.571 4.124 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000095099892 519019725 /nfs/dbraw/zinc/01/97/25/519019725.db2.gz LFXPLDZIRRNTBM-QHCPKHFHSA-N 0 0 443.503 4.117 50 30 IIEARN C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccccc3C)CC2)C1=O ZINC000020311067 519065613 /nfs/dbraw/zinc/06/56/13/519065613.db2.gz DCIJXPFQWPNCLE-HAVVHWLPSA-N 0 0 449.576 4.376 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1nncc(-c2ccccc2)n1 ZINC000015670286 519072438 /nfs/dbraw/zinc/07/24/38/519072438.db2.gz SOYJCWODKDSULY-IBGZPJMESA-N 0 0 438.491 4.072 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])cc1)N(C(C)=O)c1ccccc1-2 ZINC000002113430 519092649 /nfs/dbraw/zinc/09/26/49/519092649.db2.gz FMKZXCFXTPFMPK-HXUWFJFHSA-N 0 0 435.465 4.169 50 30 IIEARN C=CCc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O ZINC000033436830 519125836 /nfs/dbraw/zinc/12/58/36/519125836.db2.gz BVTPMLYMYPYNGW-BOPFTXTBSA-N 0 0 428.491 4.443 50 30 IIEARN C=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccccc1 ZINC000238882165 519148818 /nfs/dbraw/zinc/14/88/18/519148818.db2.gz CNOMGLVIFRWFCV-UHFFFAOYSA-N 0 0 435.368 4.455 50 30 IIEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCCCn1c(=O)oc2ccccc21 ZINC000058183373 519161117 /nfs/dbraw/zinc/16/11/17/519161117.db2.gz YJZNYODQAVNVTB-UHFFFAOYSA-N 0 0 427.913 4.326 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nc2cc(Cl)ccc2c1=O ZINC000008750106 519232162 /nfs/dbraw/zinc/23/21/62/519232162.db2.gz YJMFWQVMPLLZFK-UHFFFAOYSA-N 0 0 427.913 4.169 50 30 IIEARN C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1[C@@H]1COc2ccccc2O1 ZINC000008861275 519248596 /nfs/dbraw/zinc/24/85/96/519248596.db2.gz KKWAKOLMYDJZII-SFHVURJKSA-N 0 0 433.493 4.319 50 30 IIEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(Br)s1 ZINC000100703301 519262674 /nfs/dbraw/zinc/26/26/74/519262674.db2.gz ZKPDVRDKVNHVIA-JZJYNLBNSA-N 0 0 436.356 4.412 50 30 IIEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)OCC)cc3)nc21 ZINC000001425666 519265044 /nfs/dbraw/zinc/26/50/44/519265044.db2.gz WMLKLIWIHSHTAP-UHFFFAOYSA-N 0 0 447.520 4.073 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 ZINC000012564071 519807785 /nfs/dbraw/zinc/80/77/85/519807785.db2.gz RTQYTOZUBODTHX-YCRPNKLZSA-N 0 0 447.008 4.056 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1nc2ccccc2[nH]1 ZINC000012346993 520258842 /nfs/dbraw/zinc/25/88/42/520258842.db2.gz WLLXHIXVIBYYRK-HXUWFJFHSA-N 0 0 425.492 4.243 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccc(F)cc4)nc3c1[C@@H]2c1cccnc1 ZINC000009215886 520269578 /nfs/dbraw/zinc/26/95/78/520269578.db2.gz ODGOMMJXWIKNDU-LJQANCHMSA-N 0 0 441.466 4.493 50 30 IIEARN CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)C(C)=O ZINC000012558337 520393910 /nfs/dbraw/zinc/39/39/10/520393910.db2.gz BGNHIFTYOOPOKO-XSFVSMFZSA-N 0 0 428.444 4.181 50 30 IIEARN CCCCN(CC)C(=O)c1ccc(NN=C2C(=O)Nc3ccc(Br)cc32)cc1 ZINC000022650610 520472968 /nfs/dbraw/zinc/47/29/68/520472968.db2.gz CSKTVABLLBRMJW-UHFFFAOYSA-N 0 0 443.345 4.480 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2ccccc2c1 ZINC000035880487 520503214 /nfs/dbraw/zinc/50/32/14/520503214.db2.gz YYTLTLVUENNVMP-ZFGLAFRWSA-N 0 0 433.504 4.016 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036301342 520534895 /nfs/dbraw/zinc/53/48/95/520534895.db2.gz NBSVRBKJQIHIKI-XDHOZWIPSA-N 0 0 439.489 4.358 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccccc2OCc2ccccn2)C1=O ZINC000012778282 520537630 /nfs/dbraw/zinc/53/76/30/520537630.db2.gz UJFGMPUFIRSPKU-JWGURIENSA-N 0 0 442.471 4.488 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O ZINC000009721124 520539103 /nfs/dbraw/zinc/53/91/03/520539103.db2.gz FUDSPMHSKJGUOS-LGMDPLHJSA-N 0 0 441.505 4.256 50 30 IIEARN CC1(C)Cc2c(sc3nc(N/N=C/c4ccc(O)cc4)n(-c4ccccc4)c(=O)c23)CO1 ZINC000012650578 520576635 /nfs/dbraw/zinc/57/66/35/520576635.db2.gz VIXAZXWLYIGHJZ-DHRITJCHSA-N 0 0 446.532 4.450 50 30 IIEARN CCOC(=O)C1CC[NH+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccc(C)c2)O3)CC1 ZINC000094993416 520578387 /nfs/dbraw/zinc/57/83/87/520578387.db2.gz AKRYQGOFZKYQQQ-HMAPJEAMSA-N 0 0 435.520 4.400 50 30 IIEARN CCOc1cc(/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc(Br)c1O ZINC000060097797 520620221 /nfs/dbraw/zinc/62/02/21/520620221.db2.gz PUXAUKRSVHJZBO-VOTSOKGWSA-N 0 0 432.270 4.406 50 30 IIEARN CCOc1cc(/C=C\C(=O)c2cccc(N3CCOC3=O)c2)cc(Br)c1O ZINC000096180033 520638152 /nfs/dbraw/zinc/63/81/52/520638152.db2.gz PUXAUKRSVHJZBO-SREVYHEPSA-N 0 0 432.270 4.406 50 30 IIEARN CCOc1cc(C=NNC2=NC(=O)[C@H](C(C)C)S2)ccc1OC(=O)c1ccc(C)cc1 ZINC000009846598 520639596 /nfs/dbraw/zinc/63/95/96/520639596.db2.gz XDHLJVGCNBCFAR-AFEQLLIESA-N 0 0 439.537 4.190 50 30 IIEARN CCOc1cc(Br)c(CC(=O)[C@H](C#N)c2nc(C)cc(C)n2)cc1OCC ZINC000095951452 520649572 /nfs/dbraw/zinc/64/95/72/520649572.db2.gz XMZJDWBEWWSBHH-HNNXBMFYSA-N 0 0 432.318 4.072 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(O)cc2)cc1 ZINC000078547246 520874296 /nfs/dbraw/zinc/87/42/96/520874296.db2.gz WXXSVOJCMYDBIX-QFIPXVFZSA-N 0 0 439.508 4.184 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1 ZINC000012418285 520897923 /nfs/dbraw/zinc/89/79/23/520897923.db2.gz OPSHZOHPABVFPS-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)cc1 ZINC000012469933 521109282 /nfs/dbraw/zinc/10/92/82/521109282.db2.gz KHANTMSKZIASOK-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000012340748 521174965 /nfs/dbraw/zinc/17/49/65/521174965.db2.gz NQEFZLHIBJRGNT-NZQKXSOJSA-N 0 0 446.488 4.490 50 30 IIEARN CCCCc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000013134628 521284257 /nfs/dbraw/zinc/28/42/57/521284257.db2.gz UWHIQVKNNRIONS-UHFFFAOYSA-N 0 0 430.599 4.309 50 30 IIEARN CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 ZINC000057651824 521420234 /nfs/dbraw/zinc/42/02/34/521420234.db2.gz LWWYYVDTAGJTOA-SANMLTNESA-N 0 0 442.519 4.157 50 30 IIEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000066088898 521705202 /nfs/dbraw/zinc/70/52/02/521705202.db2.gz SXTLJHLSBBJBRS-HXUWFJFHSA-N 0 0 429.900 4.354 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1 ZINC000263586130 521938077 /nfs/dbraw/zinc/93/80/77/521938077.db2.gz QMOJGOLHYGQLEH-VFAFIFLJSA-N 0 0 442.423 4.236 50 30 biogenic IIEARN COc1cc(/C=N\N=C2/NC(=O)CS2)cc(Cl)c1OCc1c(F)cccc1Cl ZINC000039389374 522004668 /nfs/dbraw/zinc/00/46/68/522004668.db2.gz KIUJUFPHAZTRQX-HOEBFWFUSA-N 0 0 442.299 4.273 50 30 IIEARN COC(=O)c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1 ZINC000009942312 522173785 /nfs/dbraw/zinc/17/37/85/522173785.db2.gz UBSMNUYGKDSUGJ-NRFANRHFSA-N 0 0 446.532 4.379 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3ccc4c(c3)OCO4)c2)c1 ZINC000022900074 522192327 /nfs/dbraw/zinc/19/23/27/522192327.db2.gz DSIMVYRJOHXYHV-UHFFFAOYSA-N 0 0 427.456 4.173 50 30 IIEARN COC(=O)c1sc2ncc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2c1C ZINC000032824476 522435421 /nfs/dbraw/zinc/43/54/21/522435421.db2.gz WAUKUUFAGCKDKR-VOTSOKGWSA-N 0 0 427.478 4.313 50 30 IIEARN CN(CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000012767739 522682501 /nfs/dbraw/zinc/68/25/01/522682501.db2.gz URCVAWRDOODPFB-UHFFFAOYSA-N 0 0 438.837 4.130 50 30 IIEARN COc1ccc(-c2n[nH]cc2[C@H]2CC(=C3C(=O)C=C(C)OC3=O)Nc3ccccc3N2)cc1 ZINC000102444811 523185901 /nfs/dbraw/zinc/18/59/01/523185901.db2.gz NQRDOKUEFFCYFG-VLMSHNLISA-N 0 0 442.475 4.338 50 30 IIEARN COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 ZINC000012418621 523653690 /nfs/dbraw/zinc/65/36/90/523653690.db2.gz GSWKCKZCSAURAH-NYYWCZLTSA-N 0 0 448.910 4.341 50 30 IIEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1 ZINC000102670201 523811202 /nfs/dbraw/zinc/81/12/02/523811202.db2.gz YNIRQSSQSSDPQG-INIZCTEOSA-N 0 0 435.867 4.089 50 30 IIEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1-c1ccc(Cl)cc1 ZINC000012604746 524034667 /nfs/dbraw/zinc/03/46/67/524034667.db2.gz KJLOEIPXONISTG-UNOMPAQXSA-N 0 0 425.945 4.288 50 30 IIEARN COc1ccccc1CN1Cc2cc(NC(=O)c3ccc(C#N)cc3)ccc2O[C@H](C)C1=O ZINC000035909331 524457624 /nfs/dbraw/zinc/45/76/24/524457624.db2.gz AODSJANTZWJJEW-QGZVFWFLSA-N 0 0 441.487 4.129 50 30 IIEARN Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 ZINC000013056033 524895350 /nfs/dbraw/zinc/89/53/50/524895350.db2.gz SJBCUAHGDFWXMG-UHFFFAOYSA-N 0 0 433.339 4.119 50 30 IIEARN Cc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009788908 525037564 /nfs/dbraw/zinc/03/75/64/525037564.db2.gz ZFFNFWKNBLPHGF-AWEZNQCLSA-N 0 0 438.582 4.292 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl ZINC000020562229 525218728 /nfs/dbraw/zinc/21/87/28/525218728.db2.gz IMYLEOBGZZGQAM-QVKFZJNVSA-N 0 0 431.916 4.039 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3Cl)C2)cc1OC ZINC000009347717 525232361 /nfs/dbraw/zinc/23/23/61/525232361.db2.gz UDLRUZBCUFEJFG-FPTDNZKUSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000012342951 525428083 /nfs/dbraw/zinc/42/80/83/525428083.db2.gz MWOATAHZVOECOJ-YYLNTILESA-N 0 0 444.491 4.371 50 30 IIEARN COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)c1 ZINC000013423905 525780270 /nfs/dbraw/zinc/78/02/70/525780270.db2.gz COLOKLUIMFNEFJ-VFOOBRQFSA-N 0 0 448.342 4.048 50 30 IIEARN C[C@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000018464528 525877691 /nfs/dbraw/zinc/87/76/91/525877691.db2.gz ZGWJCENDAFNWLI-PWFBRDGFSA-N 0 0 447.274 4.220 50 30 IIEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4cccc(C)c4)CC3)o2)cc1 ZINC000021799545 525957097 /nfs/dbraw/zinc/95/70/97/525957097.db2.gz YFMZOSZXVPECFD-ZHACJKMWSA-N 0 0 442.519 4.061 50 30 IIEARN Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 ZINC000002425010 525966179 /nfs/dbraw/zinc/96/61/79/525966179.db2.gz SUTPTTKNKDOZGB-ZMOGYAJESA-N 0 0 447.545 4.252 50 30 IIEARN CSc1cccc(NC(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c1 ZINC000082107538 526085911 /nfs/dbraw/zinc/08/59/11/526085911.db2.gz VWYFYJDYSHTSDN-UHFFFAOYSA-N 0 0 428.945 4.019 50 30 IIEARN COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000022797309 526198383 /nfs/dbraw/zinc/19/83/83/526198383.db2.gz WZFGHRVUDYFRQS-SANMLTNESA-N 0 0 440.547 4.064 50 30 IIEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009356911 526268813 /nfs/dbraw/zinc/26/88/13/526268813.db2.gz CGADVZJJRVMLSY-HNAYVOBHSA-N 0 0 442.855 4.006 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000009446538 526354198 /nfs/dbraw/zinc/35/41/98/526354198.db2.gz YJJWTEMKLFVUAO-ZUOKHONESA-N 0 0 447.516 4.261 50 30 IIEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000035671644 526785616 /nfs/dbraw/zinc/78/56/16/526785616.db2.gz LVIBPWSADADZBM-SFHVURJKSA-N 0 0 444.944 4.326 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1 ZINC000012418619 526786439 /nfs/dbraw/zinc/78/64/39/526786439.db2.gz UUONDCCZHNNCNQ-JXMROGBWSA-N 0 0 436.874 4.472 50 30 IIEARN Cc1sc2nc(CS[C@@H](C)C(=O)Nc3n[nH]c(=S)n3C3CC3)[nH]c(=O)c2c1C ZINC000095464743 526893530 /nfs/dbraw/zinc/89/35/30/526893530.db2.gz FAGFKBJTJVVSDH-VIFPVBQESA-N 0 0 436.588 4.100 50 30 IIEARN Cc1nc(COc2ccc(/C=C3\COc4c(Br)cccc4C3=O)cc2)no1 ZINC000063428718 526906020 /nfs/dbraw/zinc/90/60/20/526906020.db2.gz CQNPXCVFTZNOSM-NTEUORMPSA-N 0 0 427.254 4.378 50 30 IIEARN O=C1N/C(=N\C2CCCC2)S/C1=C\c1cn(Cc2ccccc2)nc1-c1cccnc1 ZINC000021334224 527041754 /nfs/dbraw/zinc/04/17/54/527041754.db2.gz URKRCGOJAXQYCV-BKUYFWCQSA-N 0 0 429.549 4.496 50 30 IIEARN O=C1c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2O/C1=C\c1ccco1 ZINC000009420260 527122658 /nfs/dbraw/zinc/12/26/58/527122658.db2.gz HRCCCAZTQATXIH-ZDLGFXPLSA-N 0 0 447.262 4.426 50 30 IIEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C12CC3CC(CC(C3)C1)C2 ZINC000021351915 527252485 /nfs/dbraw/zinc/25/24/85/527252485.db2.gz CZEHSQPXXYUPTN-UHFFFAOYSA-N 0 0 429.586 4.092 50 30 IIEARN O=C(/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@H]12)COc1cccc(Cl)c1 ZINC000082048895 527600363 /nfs/dbraw/zinc/60/03/63/527600363.db2.gz ZSTXJEXBMSMIMB-XYSDSJPHSA-N 0 0 440.879 4.021 50 30 IIEARN O=C(N=C(Nc1ccc(F)cc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000032946367 527660878 /nfs/dbraw/zinc/66/08/78/527660878.db2.gz MHXBIGWTHNSEEM-UHFFFAOYSA-N 0 0 434.490 4.391 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000022146443 527672461 /nfs/dbraw/zinc/67/24/61/527672461.db2.gz GQHBVTNFFRXCFK-HXUWFJFHSA-N 0 0 439.874 4.344 50 30 IIEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C ZINC000000631183 555514872 /nfs/dbraw/zinc/51/48/72/555514872.db2.gz VSGDFFAKXNJWIJ-GOSISDBHSA-N 0 0 448.500 4.329 50 30 IIEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1F ZINC000000657785 555525743 /nfs/dbraw/zinc/52/57/43/555525743.db2.gz SJKLBCXSVBZYPX-ZVHZXABRSA-N 0 0 428.485 4.034 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000000702761 555543653 /nfs/dbraw/zinc/54/36/53/555543653.db2.gz TUJOARYVVRFCBJ-FPOVZHCZSA-N 0 0 441.911 4.496 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000000781117 555555000 /nfs/dbraw/zinc/55/50/00/555555000.db2.gz WXVOTCNRVBGIOI-XMMPIXPASA-N 0 0 447.487 4.135 50 30 IIEARN CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1 ZINC000000849348 555570535 /nfs/dbraw/zinc/57/05/35/555570535.db2.gz VAWOQUKJBTZTGF-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cccc([N+](=O)[O-])c1 ZINC000000856621 555571374 /nfs/dbraw/zinc/57/13/74/555571374.db2.gz YTUPVSGJHZRDSH-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000001022931 555604011 /nfs/dbraw/zinc/60/40/11/555604011.db2.gz SLOVCUSGJFZOSO-IBGZPJMESA-N 0 0 426.875 4.433 50 30 IIEARN C#CC(CC)(CC)NC(=O)c1ccccc1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000009957482 555690897 /nfs/dbraw/zinc/69/08/97/555690897.db2.gz JAHVSTXEGHVRRI-UHFFFAOYSA-N 0 0 440.565 4.356 50 30 IIEARN CCCCC(CC)(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1 ZINC000001760324 555712721 /nfs/dbraw/zinc/71/27/21/555712721.db2.gz CQWLAPNCXNPUND-UHFFFAOYSA-N 0 0 440.583 4.384 50 30 IIEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002055165 555730310 /nfs/dbraw/zinc/73/03/10/555730310.db2.gz NEXROSKZIVDRCJ-NRFANRHFSA-N 0 0 425.525 4.421 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002055458 555730545 /nfs/dbraw/zinc/73/05/45/555730545.db2.gz WIHQSCWALNLTKP-LJQANCHMSA-N 0 0 434.330 4.379 50 30 IIEARN CCCCCCCOC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002068254 555734005 /nfs/dbraw/zinc/73/40/05/555734005.db2.gz YBNSLKGRYCXYQN-OVKIHRCZSA-N 0 0 431.532 4.392 50 30 IIEARN CCCCCCCOC(=O)CN1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002068253 555734034 /nfs/dbraw/zinc/73/40/34/555734034.db2.gz YBNSLKGRYCXYQN-XIGIHCPSSA-N 0 0 431.532 4.392 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C(F)(F)F ZINC000002757497 555811550 /nfs/dbraw/zinc/81/15/50/555811550.db2.gz VFRKGDHBWQSFGX-LJQANCHMSA-N 0 0 437.458 4.499 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002843809 555836637 /nfs/dbraw/zinc/83/66/37/555836637.db2.gz DQGGKRJCWSUKHC-MWTRTKDXSA-N 0 0 437.492 4.222 50 30 IIEARN O=C(COc1c(F)c(F)c(C(F)(F)F)c(F)c1F)Nc1cc([N+](=O)[O-])ccc1F ZINC000002972956 555869656 /nfs/dbraw/zinc/86/96/56/555869656.db2.gz VWXYQTYAEABHMP-UHFFFAOYSA-N 0 0 430.207 4.327 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004067990 555958081 /nfs/dbraw/zinc/95/80/81/555958081.db2.gz FIZWGONPSISODT-NRFANRHFSA-N 0 0 431.554 4.055 50 30 IIEARN NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1 ZINC000004259948 555979693 /nfs/dbraw/zinc/97/96/93/555979693.db2.gz OFLIZDQVBIUABR-CVKSISIWSA-N 0 0 427.533 4.285 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C ZINC000004767600 556010881 /nfs/dbraw/zinc/01/08/81/556010881.db2.gz KZQOYWLHGVKXBW-LVWPNOBMSA-N 0 0 437.536 4.094 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C ZINC000004767605 556010905 /nfs/dbraw/zinc/01/09/05/556010905.db2.gz KZQOYWLHGVKXBW-PDXHDDNESA-N 0 0 437.536 4.094 50 30 IIEARN Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002264312 556071094 /nfs/dbraw/zinc/07/10/94/556071094.db2.gz BREWOXVWHZBIGU-LQKURTRISA-N 0 0 438.491 4.005 50 30 IIEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)cc1C ZINC000002393189 556092467 /nfs/dbraw/zinc/09/24/67/556092467.db2.gz MEIHUKBZFOHVLG-DHRITJCHSA-N 0 0 445.504 4.092 50 30 IIEARN CCn1cc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1 ZINC000008450367 556181268 /nfs/dbraw/zinc/18/12/68/556181268.db2.gz SIFLWUIQICACCC-JOCHJYFZSA-N 0 0 433.556 4.158 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008836371 556225982 /nfs/dbraw/zinc/22/59/82/556225982.db2.gz ULWGUWGOWDXLJD-NRFANRHFSA-N 0 0 432.501 4.486 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000008988345 556238889 /nfs/dbraw/zinc/23/88/89/556238889.db2.gz RRJABYSDHKZHGE-QGZVFWFLSA-N 0 0 443.253 4.122 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009007908 556240177 /nfs/dbraw/zinc/24/01/77/556240177.db2.gz FSCMHIQVBSYGAD-FQEVSTJZSA-N 0 0 449.850 4.422 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009042751 556242410 /nfs/dbraw/zinc/24/24/10/556242410.db2.gz PFQRLBDBBOSSGI-QFIPXVFZSA-N 0 0 449.507 4.242 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009236448 556263748 /nfs/dbraw/zinc/26/37/48/556263748.db2.gz ZEFKGLOCUJHFKV-QHCPKHFHSA-N 0 0 443.503 4.117 50 30 IIEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cc(C(F)(F)F)ccc1Cl ZINC000009331962 556283029 /nfs/dbraw/zinc/28/30/29/556283029.db2.gz VNBQSONCTGRHRZ-RRDOOKONSA-N 0 0 427.835 4.229 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000009360732 556285850 /nfs/dbraw/zinc/28/58/50/556285850.db2.gz GTNFXMMABDCVSA-QHCPKHFHSA-N 0 0 443.503 4.290 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009380313 556287061 /nfs/dbraw/zinc/28/70/61/556287061.db2.gz JLCDKIYWKZEKPV-JOCHJYFZSA-N 0 0 439.508 4.017 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000009380543 556287181 /nfs/dbraw/zinc/28/71/81/556287181.db2.gz IMLOGXREFZNWHO-JOCHJYFZSA-N 0 0 428.444 4.416 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000009580927 556300544 /nfs/dbraw/zinc/30/05/44/556300544.db2.gz PMRXCKKLIORPCN-HXUWFJFHSA-N 0 0 429.900 4.354 50 30 IIEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)cc(OC)c3O)S2)cc1 ZINC000009720881 556307495 /nfs/dbraw/zinc/30/74/95/556307495.db2.gz RDYXDOPNWRCAOU-CXUHLZMHSA-N 0 0 449.326 4.454 50 30 IIEARN CC[C@H](OC(=O)/C=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000004466290 556309475 /nfs/dbraw/zinc/30/94/75/556309475.db2.gz XCSXWRSUXAHIPO-DVESRUBUSA-N 0 0 439.493 4.380 50 30 IIEARN COc1cc(CN(C)CC(=O)N(CCC#N)Cc2ccco2)ccc1OCc1ccccc1 ZINC000032751488 556313444 /nfs/dbraw/zinc/31/34/44/556313444.db2.gz ATQGFGOIKSBRRU-UHFFFAOYSA-N 0 0 447.535 4.241 50 30 IIEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)Cc2cccs2)n1 ZINC000009971316 556319266 /nfs/dbraw/zinc/31/92/66/556319266.db2.gz FBYLHALEBYMKPJ-UHFFFAOYSA-N 0 0 432.553 4.006 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccc(Cl)c4)CC3=Nc3ncnn32)cc1OC ZINC000010035384 556323092 /nfs/dbraw/zinc/32/30/92/556323092.db2.gz HHJVYXMYVBKPFU-IVZQSRNASA-N 0 0 436.899 4.364 50 30 IIEARN CC(C)(C)[C@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)Cc1ccccc1 ZINC000013943008 556340434 /nfs/dbraw/zinc/34/04/34/556340434.db2.gz MXHQNBZSHRXYAY-OAHLLOKOSA-N 0 0 428.348 4.385 50 30 IIEARN Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000014407393 556415633 /nfs/dbraw/zinc/41/56/33/556415633.db2.gz ZKPBRBMXYAXLSO-FDTQLSBNSA-N 0 0 431.495 4.404 50 30 IIEARN COc1ccc(CCN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)cc1OC ZINC000014773649 556445151 /nfs/dbraw/zinc/44/51/51/556445151.db2.gz FPGQDWNWXCEDQO-UHFFFAOYSA-N 0 0 438.572 4.222 50 30 IIEARN CC(=O)/C(=N/Nc1ccccc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 ZINC000013136636 556483662 /nfs/dbraw/zinc/48/36/62/556483662.db2.gz NCVWAROYRIDXIZ-GYSBHSFWSA-N 0 0 443.532 4.456 50 30 IIEARN CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000015321613 556521040 /nfs/dbraw/zinc/52/10/40/556521040.db2.gz NHDCJFMLCSDPQW-OTPBECDQSA-N 0 0 436.508 4.325 50 30 IIEARN Cc1ccc(S(=O)(=O)NC[C@H](NC(=O)Nc2cccc(C#N)c2)c2ccccc2)c(C)c1 ZINC000072306113 556556705 /nfs/dbraw/zinc/55/67/05/556556705.db2.gz PRNAQMMKVIWGAZ-QFIPXVFZSA-N 0 0 448.548 4.016 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1 ZINC000015952576 556569161 /nfs/dbraw/zinc/56/91/61/556569161.db2.gz BRLAQJITDTTWID-JOCHJYFZSA-N 0 0 449.507 4.242 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2ccc(OC)c(OC)c2)c1C ZINC000032971916 556590579 /nfs/dbraw/zinc/59/05/79/556590579.db2.gz DZYBLNQQYRGAGL-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2C)Nc2cccc(OC)c2)c1C ZINC000032973198 556593367 /nfs/dbraw/zinc/59/33/67/556593367.db2.gz BRWCUNUEPVYROL-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973502 556594312 /nfs/dbraw/zinc/59/43/12/556594312.db2.gz XHMNOGQKELIKJU-UHFFFAOYSA-N 0 0 437.519 4.015 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 ZINC000032973756 556594813 /nfs/dbraw/zinc/59/48/13/556594813.db2.gz GULCCUXAHFTLJO-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN COc1ccc(C(=O)C2=CN(c3ccc(NC(C)=O)cc3)c3ccccc3S2(=O)=O)cc1 ZINC000032984201 556603506 /nfs/dbraw/zinc/60/35/06/556603506.db2.gz CJBTXOPVCHBALN-UHFFFAOYSA-N 0 0 448.500 4.303 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1Cl ZINC000016733247 556632215 /nfs/dbraw/zinc/63/22/15/556632215.db2.gz OFALQHOFICFBCU-HXUWFJFHSA-N 0 0 447.890 4.493 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2OC)S/C1=N\c1ccccc1C ZINC000017084946 556656888 /nfs/dbraw/zinc/65/68/88/556656888.db2.gz ARKAISSJGLLGSH-KHUIZHDGSA-N 0 0 439.537 4.159 50 30 IIEARN C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2csc(C)c2)c1 ZINC000017097514 556661751 /nfs/dbraw/zinc/66/17/51/556661751.db2.gz YDOOJROSCWVWCO-OEAKJJBVSA-N 0 0 431.514 4.150 50 30 IIEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C ZINC000017160035 556670454 /nfs/dbraw/zinc/67/04/54/556670454.db2.gz YRRUVFJXBRBHDZ-SFHVURJKSA-N 0 0 448.500 4.411 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)cc1 ZINC000017921006 556680134 /nfs/dbraw/zinc/68/01/34/556680134.db2.gz DLGOBMXAUMZCRT-GJULWVSJSA-N 0 0 437.536 4.094 50 30 IIEARN C[C@H](Oc1ccccc1C#N)C(=O)OCc1cnn(Cc2ccc(Br)cc2)c1 ZINC000078805964 556736467 /nfs/dbraw/zinc/73/64/67/556736467.db2.gz VBLKQVAIGGAKOD-HNNXBMFYSA-N 0 0 440.297 4.076 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc2ccccc2c1)c1cccc(NC(=O)c2cccnc2)c1 ZINC000019640873 556837352 /nfs/dbraw/zinc/83/73/52/556837352.db2.gz YKIAHXNSUHQYQS-PKAZHMFMSA-N 0 0 444.516 4.190 50 30 IIEARN CCc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000022997358 556839433 /nfs/dbraw/zinc/83/94/33/556839433.db2.gz NVOXNTMBEXGOEJ-UHFFFAOYSA-N 0 0 434.565 4.099 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000019732790 556877057 /nfs/dbraw/zinc/87/70/57/556877057.db2.gz KAVZZXMSWAASDZ-DFBJGRDBSA-N 0 0 446.547 4.296 50 30 IIEARN COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c(OC)c1 ZINC000023153749 557028303 /nfs/dbraw/zinc/02/83/03/557028303.db2.gz HEYHVICZLKZLHL-UHFFFAOYSA-N 0 0 433.533 4.448 50 30 IIEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C(C)C)cc2)cc1 ZINC000046127742 557038711 /nfs/dbraw/zinc/03/87/11/557038711.db2.gz ZMEMZXWNJFZAPK-UHFFFAOYSA-N 0 0 430.508 4.390 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Cl)c2C)ccc1C ZINC000046129994 557039682 /nfs/dbraw/zinc/03/96/82/557039682.db2.gz MPNUTASWZDFTCW-SFHVURJKSA-N 0 0 442.947 4.292 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C(C)C)c2)ccc1C ZINC000046133280 557040175 /nfs/dbraw/zinc/04/01/75/557040175.db2.gz BNFFQBQLXUMKLX-JOCHJYFZSA-N 0 0 436.556 4.454 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCCN1CCOCC1 ZINC000046134452 557041016 /nfs/dbraw/zinc/04/10/16/557041016.db2.gz SWWAFCCTIJDWNE-UHFFFAOYSA-N 0 0 436.600 4.077 50 30 IIEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCCS(=O)(=O)c1ccccc1 ZINC000011318597 557084285 /nfs/dbraw/zinc/08/42/85/557084285.db2.gz PWQUAVPKTRSAJB-UHFFFAOYSA-N 0 0 432.592 4.087 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008663460 557120912 /nfs/dbraw/zinc/12/09/12/557120912.db2.gz SZCYWZOUDYGDRY-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN CCOC(=O)c1c(C)c(C)sc1/N=C1\S/C(=C/C(=O)OC)C(=O)N1c1ccccc1 ZINC000033341112 557122001 /nfs/dbraw/zinc/12/20/01/557122001.db2.gz UIUSDHBQLXMDJR-HSYIYSFWSA-N 0 0 444.534 4.366 50 30 IIEARN Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1 ZINC000008818412 557124173 /nfs/dbraw/zinc/12/41/73/557124173.db2.gz NHCXPSFSACOPRP-HSZRJFAPSA-N 0 0 443.503 4.351 50 30 IIEARN CCCn1c(SCCC(=O)Nc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000024757046 557134345 /nfs/dbraw/zinc/13/43/45/557134345.db2.gz WAVAHEOHUUIOJE-UHFFFAOYSA-N 0 0 438.578 4.349 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 ZINC000096279689 557193858 /nfs/dbraw/zinc/19/38/58/557193858.db2.gz XIYTUWBKMWBCNG-QFIPXVFZSA-N 0 0 431.492 4.053 50 30 IIEARN C=CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100874302 557196738 /nfs/dbraw/zinc/19/67/38/557196738.db2.gz QGGLOXPLBIKTGG-VZCXRCSSSA-N 0 0 433.327 4.410 50 30 IIEARN C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1cc(Cl)cc(Cl)c1 ZINC000100874457 557196786 /nfs/dbraw/zinc/19/67/86/557196786.db2.gz AHJXBQCRCQIYDI-UZYVYHOESA-N 0 0 441.361 4.340 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cccc3C)s2)cc1 ZINC000011612174 557208724 /nfs/dbraw/zinc/20/87/24/557208724.db2.gz KOPDXAIHFUEPMP-UHFFFAOYSA-N 0 0 427.551 4.220 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000100974201 557209336 /nfs/dbraw/zinc/20/93/36/557209336.db2.gz CHNFSKRPPBBMKU-PKEPYMRNSA-N 0 0 442.562 4.105 50 30 IIEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)C1(c2cccc(F)c2)CCC1 ZINC000025501233 557212311 /nfs/dbraw/zinc/21/23/11/557212311.db2.gz JAZRXQYKRURYCJ-UHFFFAOYSA-N 0 0 443.544 4.137 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000100129471 557241871 /nfs/dbraw/zinc/24/18/71/557241871.db2.gz IRJLYZFJOYIBJV-MAUKXSAKSA-N 0 0 438.911 4.132 50 30 IIEARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000018197195 557248646 /nfs/dbraw/zinc/24/86/46/557248646.db2.gz YAVBPJMDFCCMEX-OAQYLSRUSA-N 0 0 425.481 4.294 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C)s2)cc1OC ZINC000018200523 557248963 /nfs/dbraw/zinc/24/89/63/557248963.db2.gz HFNCOBYXLHFOAT-RBZFPXEDSA-N 0 0 437.521 4.461 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)cc3)CC(=O)O4)C2=O)cc1OC ZINC000604405834 557249242 /nfs/dbraw/zinc/24/92/42/557249242.db2.gz WHNYOFYDALXAKL-AIRTYWKNSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(Cl)c3)C2)cc1OC ZINC000018200879 557249458 /nfs/dbraw/zinc/24/94/58/557249458.db2.gz MPOSXROIAVQGNF-IVZQSRNASA-N 0 0 436.899 4.364 50 30 IIEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000018210552 557252136 /nfs/dbraw/zinc/25/21/36/557252136.db2.gz WFZJDTQWEQDHNX-XMMPIXPASA-N 0 0 448.563 4.111 50 30 IIEARN C=CCn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101239079 557264723 /nfs/dbraw/zinc/26/47/23/557264723.db2.gz SWDCBVUIBKOSGY-GOSISDBHSA-N 0 0 439.924 4.440 50 30 IIEARN CN=C(Nc1cc(Cl)ccc1Cl)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100651563 557267606 /nfs/dbraw/zinc/26/76/06/557267606.db2.gz CPZICPDOMQWKDB-MRXNPFEDSA-N 0 0 438.336 4.274 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OC)cc1OC ZINC000101284713 557267628 /nfs/dbraw/zinc/26/76/28/557267628.db2.gz JTGUHSZRTVBXOW-NRFANRHFSA-N 0 0 428.533 4.488 50 30 IIEARN CCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccc(Br)c1 ZINC000101285087 557267659 /nfs/dbraw/zinc/26/76/59/557267659.db2.gz PSZDKBOCWHWOQB-KRWDZBQOSA-N 0 0 434.338 4.238 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000101287469 557267956 /nfs/dbraw/zinc/26/79/56/557267956.db2.gz NIYMOVDIHRGABF-MOBKVPTQSA-N 0 0 430.435 4.412 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313424 557272166 /nfs/dbraw/zinc/27/21/66/557272166.db2.gz FQWBYJNUMQTGMI-ZHHPLPSFSA-N 0 0 444.462 4.407 50 30 IIEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3C)C(=O)c3ccccc32)cc1 ZINC000100822279 557276988 /nfs/dbraw/zinc/27/69/88/557276988.db2.gz ZKEKXLVPIVIDIM-ROMGYVFFSA-N 0 0 432.501 4.374 50 30 IIEARN Cc1ccc(S(=O)(=O)N=C2C=C(NCc3ccccc3)C(=O)c3ccccc32)c(C)c1 ZINC000100822299 557276992 /nfs/dbraw/zinc/27/69/92/557276992.db2.gz OZVHHVQGPNECHR-QYQHSDTDSA-N 0 0 430.529 4.351 50 30 IIEARN C=CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C(C)C)cc3)N12 ZINC000101402935 557280329 /nfs/dbraw/zinc/28/03/29/557280329.db2.gz MVCUWPAYAFPGSS-OAQYLSRUSA-N 0 0 425.554 4.250 50 30 IIEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000101502804 557290107 /nfs/dbraw/zinc/29/01/07/557290107.db2.gz YUNWJQPQHRKNDP-MOBKVPTQSA-N 0 0 430.435 4.410 50 30 IIEARN CCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccc(OC)cc3)C2=O)cc1 ZINC000101371420 557291950 /nfs/dbraw/zinc/29/19/50/557291950.db2.gz YRAVOOMZTIGPCV-FQEVSTJZSA-N 0 0 441.553 4.146 50 30 IIEARN CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 ZINC000014092817 557301231 /nfs/dbraw/zinc/30/12/31/557301231.db2.gz VEIGVYQXYAMSJU-UHFFFAOYSA-N 0 0 445.500 4.463 50 30 IIEARN CN(c1ccc(OC(=O)c2cccc(C#N)c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000014125013 557306507 /nfs/dbraw/zinc/30/65/07/557306507.db2.gz ZZJBPYBEMMZHQT-UHFFFAOYSA-N 0 0 426.881 4.256 50 30 IIEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000102170189 557314059 /nfs/dbraw/zinc/31/40/59/557314059.db2.gz IVRBZZVWQYYYOV-ZHHPLPSFSA-N 0 0 443.503 4.133 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973501 557319738 /nfs/dbraw/zinc/31/97/38/557319738.db2.gz YMLNIMMILNIQNV-UHFFFAOYSA-N 0 0 437.519 4.015 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374264 557321326 /nfs/dbraw/zinc/32/13/26/557321326.db2.gz QLSNXZHIULLATD-HOGKFDNTSA-N 0 0 449.507 4.084 50 30 IIEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102374298 557321357 /nfs/dbraw/zinc/32/13/57/557321357.db2.gz SXANMWUYHCPMFZ-ZHHPLPSFSA-N 0 0 445.519 4.182 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](C1C(=O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 ZINC000105339941 557330700 /nfs/dbraw/zinc/33/07/00/557330700.db2.gz COJQBQDSHLJXCL-NRFANRHFSA-N 0 0 426.509 4.397 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000102491770 557335291 /nfs/dbraw/zinc/33/52/91/557335291.db2.gz PUQYFBREZRRGRR-JBCNATCCSA-N 0 0 434.879 4.366 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)S(=O)(=O)CCCC ZINC000033660291 557341832 /nfs/dbraw/zinc/34/18/32/557341832.db2.gz UFYHLNDZUYIREB-UHFFFAOYSA-N 0 0 434.627 4.203 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102516212 557350731 /nfs/dbraw/zinc/35/07/31/557350731.db2.gz AZFYSHVLDHBCHH-SELCWUDQSA-N 0 0 435.461 4.294 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1Cc1cccnc1 ZINC000102520441 557352411 /nfs/dbraw/zinc/35/24/11/557352411.db2.gz PEHNMEDRPBUEOI-MRJHHRETSA-N 0 0 434.879 4.366 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102674093 557363198 /nfs/dbraw/zinc/36/31/98/557363198.db2.gz IZCCMKLAWVBOIJ-UZTOYTNDSA-N 0 0 432.501 4.401 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccco1 ZINC000102698818 557365326 /nfs/dbraw/zinc/36/53/26/557365326.db2.gz OKLOXHGTNCJUBS-AYWGPLOBSA-N 0 0 447.487 4.235 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102727321 557370345 /nfs/dbraw/zinc/37/03/45/557370345.db2.gz KZTBMEVDZCBEQF-ZHHPLPSFSA-N 0 0 428.488 4.411 50 30 IIEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000102738738 557380170 /nfs/dbraw/zinc/38/01/70/557380170.db2.gz CYYBGHNGGBZPCC-GHNGSUTGSA-N 0 0 439.924 4.430 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c1 ZINC000102799561 557389819 /nfs/dbraw/zinc/38/98/19/557389819.db2.gz VGLINGIOPYMULF-MOBKVPTQSA-N 0 0 433.435 4.469 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102876066 557397532 /nfs/dbraw/zinc/39/75/32/557397532.db2.gz ZHGZNIJNZVXSPO-MRJHHRETSA-N 0 0 435.911 4.357 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102930057 557413537 /nfs/dbraw/zinc/41/35/37/557413537.db2.gz FOCRADXRCIXICH-AYWGPLOBSA-N 0 0 428.488 4.411 50 30 IIEARN Cc1ccc(S(=O)(=O)N=C2C=C(NCc3ccccc3)C(=O)c3ccccc32)c(C)c1 ZINC000103746466 557441231 /nfs/dbraw/zinc/44/12/31/557441231.db2.gz OZVHHVQGPNECHR-HPNDGRJYSA-N 0 0 430.529 4.351 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000104004199 557448773 /nfs/dbraw/zinc/44/87/73/557448773.db2.gz RNWYSBXRUAHDAY-KZVIGXRYSA-N 0 0 435.520 4.202 50 30 IIEARN O=C(C=CNc1ccccc1NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCO2 ZINC000104219606 557452736 /nfs/dbraw/zinc/45/27/36/557452736.db2.gz WCMZYVSTHZJYIQ-SEYXRHQNSA-N 0 0 436.489 4.166 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](C)O ZINC000105003838 557470784 /nfs/dbraw/zinc/47/07/84/557470784.db2.gz BDNQFDQXUBYBQW-WMZHIEFXSA-N 0 0 442.625 4.245 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)CCC ZINC000105003734 557470832 /nfs/dbraw/zinc/47/08/32/557470832.db2.gz AXEUTXHNOISXEP-NFBKMPQASA-N 0 0 442.625 4.210 50 30 IIEARN O=C(N/C(=N/c1ccc(F)cc1)NCc1ccncc1)c1ccc(Br)cc1 ZINC000045940700 557549055 /nfs/dbraw/zinc/54/90/55/557549055.db2.gz UGUHVJFEZJWMSY-UHFFFAOYSA-N 0 0 427.277 4.191 50 30 IIEARN C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC ZINC000002946191 557682336 /nfs/dbraw/zinc/68/23/36/557682336.db2.gz PLGTUPNCHYUICQ-MOSHPQCFSA-N 0 0 425.531 4.117 50 30 IIEARN Cc1cc(Cl)c(S(=O)(=O)NNC2=CC(=O)C[C@@H](c3ccccc3)C2)c(Cl)c1 ZINC000000849599 557829587 /nfs/dbraw/zinc/82/95/87/557829587.db2.gz RZNLOJWINVOXJD-AWEZNQCLSA-N 0 0 425.337 4.115 50 30 IIEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCCc1ccccc1 ZINC000012421077 557837752 /nfs/dbraw/zinc/83/77/52/557837752.db2.gz GMSXRQXYZSLDHM-UHFFFAOYSA-N 0 0 436.537 4.042 50 30 IIEARN C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000000600547 562918609 /nfs/dbraw/zinc/91/86/09/562918609.db2.gz OPAHEYNNJWPQPX-RCDICMHDSA-N 0 0 437.475 4.243 50 30 investigational IIEARN C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)c1C ZINC000003365232 562934918 /nfs/dbraw/zinc/93/49/18/562934918.db2.gz WWPVIAIKZAAKOW-NRFANRHFSA-N 0 0 430.932 4.125 50 30 IIEARN CCOC(=O)c1cccc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)c1 ZINC000000907341 568635571 /nfs/dbraw/zinc/63/55/71/568635571.db2.gz KNGOPSLHWSERAY-UHFFFAOYSA-N 0 0 435.505 4.413 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2nc(SCc3cccc(C)c3)[nH]c(=O)c21 ZINC000086057139 568642350 /nfs/dbraw/zinc/64/23/50/568642350.db2.gz DJRFSOGMSKHZOO-SFHVURJKSA-N 0 0 433.533 4.410 50 30 IIEARN N#Cc1c(=O)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1-c1ccc(Cl)cc1 ZINC000000969114 568646690 /nfs/dbraw/zinc/64/66/90/568646690.db2.gz UUPQMPYOOJHYCG-UHFFFAOYSA-N 0 0 427.891 4.299 50 30 IIEARN COc1ccc(C(=O)N2CCN(Cc3ccc(-c4ccccc4C#N)cc3)CC2)cc1OC ZINC000025338839 568653987 /nfs/dbraw/zinc/65/39/87/568653987.db2.gz LBEURYWANMLRJL-UHFFFAOYSA-N 0 0 441.531 4.200 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc(CC)cc2c1=O ZINC000003395980 568748534 /nfs/dbraw/zinc/74/85/34/568748534.db2.gz QQGDDGWTJNSJAQ-UHFFFAOYSA-N 0 0 430.551 4.199 50 30 IIEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 ZINC000044166838 568749210 /nfs/dbraw/zinc/74/92/10/568749210.db2.gz SCRHUTSXLIEUFG-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nc2sc3c(c2c1=O)CCC3 ZINC000003471031 568750050 /nfs/dbraw/zinc/75/00/50/568750050.db2.gz QDVUXCVXKXIHSA-CQSZACIVSA-N 0 0 425.579 4.276 50 30 IIEARN C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1 ZINC000003649041 568752608 /nfs/dbraw/zinc/75/26/08/568752608.db2.gz BKRWGRZZAWASRN-XLNRJJMWSA-N 0 0 447.560 4.500 50 30 IIEARN CC(C)(C)N1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1 ZINC000004143006 568781724 /nfs/dbraw/zinc/78/17/24/568781724.db2.gz CUWMKPPAOGUPHD-WXVFVKJXSA-N 0 0 426.498 4.354 50 30 IIEARN O=C(NCc1cccc(Cl)c1)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1 ZINC000001390269 568785212 /nfs/dbraw/zinc/78/52/12/568785212.db2.gz UXLFTMUCOZQEIP-UHFFFAOYSA-N 0 0 443.330 4.198 50 30 IIEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000016731490 568792586 /nfs/dbraw/zinc/79/25/86/568792586.db2.gz MLELJQYFYLTFJC-HSZRJFAPSA-N 0 0 445.494 4.374 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1 ZINC000008442704 568812808 /nfs/dbraw/zinc/81/28/08/568812808.db2.gz NQEFDSOKQOJVJM-UHFFFAOYSA-N 0 0 449.370 4.373 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2C)C1 ZINC000012062053 568821202 /nfs/dbraw/zinc/82/12/02/568821202.db2.gz ABQDNRDTZCJHFT-FQEVSTJZSA-N 0 0 428.536 4.066 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1 ZINC000012062210 568821232 /nfs/dbraw/zinc/82/12/32/568821232.db2.gz AGMHVHYNHWBDOI-OAQYLSRUSA-N 0 0 442.563 4.320 50 30 IIEARN C=CCc1ccccc1OCCn1cccc1/C=C1/C(=N)N2N=C(CC)SC2=NC1=O ZINC000013899177 568824302 /nfs/dbraw/zinc/82/43/02/568824302.db2.gz VMHUWXACQAQNEL-QUTSUCTLSA-N 0 0 433.537 4.325 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cc2ccccc2o1 ZINC000015018917 568828076 /nfs/dbraw/zinc/82/80/76/568828076.db2.gz FARXSNFKBFDVPK-UHFFFAOYSA-N 0 0 448.504 4.379 50 30 IIEARN C=CCN1C(=O)/C(=C\c2cccc(/C=C3\SC(=S)N(CC=C)C3=O)c2)SC1=S ZINC000015349656 568828324 /nfs/dbraw/zinc/82/83/24/568828324.db2.gz YKJIHBYCXZYDSZ-UKVBVZPVSA-N 0 0 444.628 4.461 50 30 IIEARN C=CCc1ccc(OCCOc2ccc(C=C3SC(=S)NC3=O)cc2)c(OC)c1 ZINC000015800326 568828646 /nfs/dbraw/zinc/82/86/46/568828646.db2.gz WNLSRGLEJVLVJL-ZHZULCJRSA-N 0 0 427.547 4.370 50 30 IIEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)NCc1ccco1 ZINC000017095087 568851022 /nfs/dbraw/zinc/85/10/22/568851022.db2.gz HOBJVTBAAYXVNH-UHFFFAOYSA-N 0 0 426.586 4.225 50 30 IIEARN C=CCOc1ccccc1/C=C1/SC(=O)N(CN2CCN(c3ccccc3)CC2)C1=O ZINC000020311054 568855909 /nfs/dbraw/zinc/85/59/09/568855909.db2.gz FWRLWQKPJPXRSQ-OQKWZONESA-N 0 0 435.549 4.067 50 30 IIEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(-c2ccc(F)cc2)s1 ZINC000035343773 568880579 /nfs/dbraw/zinc/88/05/79/568880579.db2.gz GBELJWZBKSDSFP-UHFFFAOYSA-N 0 0 443.525 4.277 50 30 IIEARN O=C(C=Cc1ccc(Cl)c(Cl)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000016006003 568894156 /nfs/dbraw/zinc/89/41/56/568894156.db2.gz FCNTWXJDPMZMQU-VQHVLOKHSA-N 0 0 438.336 4.116 50 30 IIEARN Cc1ccc(S(=O)(=O)/N=C(/N=C2C=C(Cl)C(=O)C(Cl)=C2)c2ccccc2)cc1 ZINC000101028225 568900033 /nfs/dbraw/zinc/90/00/33/568900033.db2.gz OANSMKQHDKZGAY-HIXSDJFHSA-N 0 0 433.316 4.400 50 30 IIEARN CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724541 568908328 /nfs/dbraw/zinc/90/83/28/568908328.db2.gz QWOLBFRHKOLVRF-KDOFPFPSSA-N 0 0 434.525 4.252 50 30 IIEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000006512878 568928471 /nfs/dbraw/zinc/92/84/71/568928471.db2.gz DMUWZDLKVFURED-PJXFJRINSA-N 0 0 445.928 4.107 50 30 IIEARN COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)c1 ZINC000064473837 568930621 /nfs/dbraw/zinc/93/06/21/568930621.db2.gz YPDCDLJDJMEWCU-UHFFFAOYSA-N 0 0 448.910 4.402 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000005918172 568940401 /nfs/dbraw/zinc/94/04/01/568940401.db2.gz NHYFMAWZHFLBOB-FQEVSTJZSA-N 0 0 438.871 4.250 50 30 IIEARN CC(C)C(=O)N1CCS[C@@]12c1cc(Cl)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167392 568967588 /nfs/dbraw/zinc/96/75/88/568967588.db2.gz MIQXPTMEKLJXKR-JOCHJYFZSA-N 0 0 425.941 4.143 50 30 IIEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(CC)cc3)cc2)C1 ZINC000065315513 569134089 /nfs/dbraw/zinc/13/40/89/569134089.db2.gz YXCFDWUCBUWDAG-LJQANCHMSA-N 0 0 449.555 4.439 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@@H]1c1cccc(OC)c1OC ZINC000170615242 569146588 /nfs/dbraw/zinc/14/65/88/569146588.db2.gz XHGTYVDXGACGAX-NFBKMPQASA-N 0 0 440.492 4.040 50 30 IIEARN N#Cc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1 ZINC000016840979 569162669 /nfs/dbraw/zinc/16/26/69/569162669.db2.gz IRKAHLASXJPPGO-UHFFFAOYSA-N 0 0 441.516 4.329 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1OC ZINC000002155944 569187570 /nfs/dbraw/zinc/18/75/70/569187570.db2.gz BMVQLZUOQILRPY-CFRMEGHHSA-N 0 0 446.455 4.442 50 30 biogenic IIEARN Cn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 ZINC000002187925 569190391 /nfs/dbraw/zinc/19/03/91/569190391.db2.gz ICOABJSDPWYYNG-UHFFFAOYSA-N 0 0 434.550 4.059 50 30 IIEARN CC(=O)Nc1ccc(N=Cc2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000252615922 569197591 /nfs/dbraw/zinc/19/75/91/569197591.db2.gz JWPCASVQBSKHLV-UHFFFAOYSA-N 0 0 439.449 4.072 50 30 IIEARN COc1cc(-c2nc3ccccn3c2N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)ccc1O ZINC000252624850 569202935 /nfs/dbraw/zinc/20/29/35/569202935.db2.gz PWMAPQSFNIUCCN-UHFFFAOYSA-N 0 0 432.392 4.103 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)SC1=Nc1ccc(C)c(C)c1 ZINC000252639502 569208524 /nfs/dbraw/zinc/20/85/24/569208524.db2.gz YKSSLJJKWBVOHZ-HXUWFJFHSA-N 0 0 439.537 4.209 50 30 IIEARN Clc1cccc(Cl)c1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252643520 569209499 /nfs/dbraw/zinc/20/94/99/569209499.db2.gz ZVGHVRWXKVLOGS-UHFFFAOYSA-N 0 0 444.326 4.205 50 30 IIEARN CCCCCCCCCCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C ZINC000002267847 569216339 /nfs/dbraw/zinc/21/63/39/569216339.db2.gz YUQGSYIDDYKMEZ-UHFFFAOYSA-N 0 0 428.581 4.147 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000027532644 569266772 /nfs/dbraw/zinc/26/67/72/569266772.db2.gz BQPIGLWFBMNAQX-HSZRJFAPSA-N 0 0 433.508 4.014 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027532985 569266949 /nfs/dbraw/zinc/26/69/49/569266949.db2.gz GNXIRAFYSBWORE-NRFANRHFSA-N 0 0 432.480 4.233 50 30 IIEARN C[C@H](NC(=O)Cn1cc(C#N)c(=O)c2cc(F)c(F)c(F)c21)c1cccc2ccccc21 ZINC000253425460 569267203 /nfs/dbraw/zinc/26/72/03/569267203.db2.gz CECHMZRPBJTSQA-ZDUSSCGKSA-N 0 0 435.405 4.321 50 30 IIEARN COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC ZINC000253470577 569282396 /nfs/dbraw/zinc/28/23/96/569282396.db2.gz JYGQEQCGFYYULW-SOFGYWHQSA-N 0 0 437.286 4.388 50 30 IIEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1C ZINC000009210121 569294408 /nfs/dbraw/zinc/29/44/08/569294408.db2.gz MEIKDUABFZORKH-BYNJWEBRSA-N 0 0 439.519 4.069 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1 ZINC000009304980 569295280 /nfs/dbraw/zinc/29/52/80/569295280.db2.gz YDVZJQCIVODKBD-UHFFFAOYSA-N 0 0 439.566 4.033 50 30 IIEARN CCOc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 ZINC000002396944 569298437 /nfs/dbraw/zinc/29/84/37/569298437.db2.gz FMXGGDDQOSJTDQ-JFLMPSFJSA-N 0 0 442.523 4.120 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc(C#N)c1)CC2 ZINC000012979911 569305748 /nfs/dbraw/zinc/30/57/48/569305748.db2.gz XLCDLTVXNKSESY-SANMLTNESA-N 0 0 427.504 4.162 50 30 IIEARN COc1ccccc1C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)Nc1ccc2nc(C)nn2c1 ZINC000328596919 569318017 /nfs/dbraw/zinc/31/80/17/569318017.db2.gz BNKISAPFJHACCD-AHRSYUTCSA-N 0 0 433.512 4.108 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC(C)C)cc1 ZINC000002463658 569331769 /nfs/dbraw/zinc/33/17/69/569331769.db2.gz LXVAJEIPGXPGQW-OAQYLSRUSA-N 0 0 428.554 4.491 50 30 IIEARN Cc1ccc(Nc2nc(N=NC(C)c3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 ZINC000020074186 569333861 /nfs/dbraw/zinc/33/38/61/569333861.db2.gz SOYDJZRBDPKJRN-LQKURTRISA-N 0 0 437.935 4.250 50 30 IIEARN Cc1cccc(CN2c3ccccc3C(=O)C(=CNCCc3ccccc3)S2(=O)=O)c1 ZINC000020132848 569335431 /nfs/dbraw/zinc/33/54/31/569335431.db2.gz GDBOCDVSIPTETD-JJIBRWJFSA-N 0 0 432.545 4.201 50 30 IIEARN C=CCN(CCNc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000020387750 569363212 /nfs/dbraw/zinc/36/32/12/569363212.db2.gz DAHRQKIQYXMKHU-UHFFFAOYSA-N 0 0 437.846 4.182 50 30 IIEARN COc1ccc(CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@H]2CCCC[C@@H]2C)cc1OC ZINC000095459303 569369355 /nfs/dbraw/zinc/36/93/55/569369355.db2.gz KOPVFCQQJFXMDC-RXVVDRJESA-N 0 0 436.556 4.014 50 30 IIEARN C=C(C[C@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)[C@@H]1CC=C(C)CC1 ZINC000002503870 569406014 /nfs/dbraw/zinc/40/60/14/569406014.db2.gz CYPGCXPAVMIZPQ-APWZRJJASA-N 0 0 431.476 4.132 50 30 IIEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)N(CCC#N)c2ccccc2)n[nH]1 ZINC000002624635 569411531 /nfs/dbraw/zinc/41/15/31/569411531.db2.gz WBLQGHDLSJBEIX-UHFFFAOYSA-N 0 0 427.917 4.173 50 30 IIEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2cccc(C)c2)C1=O ZINC000003041412 569438430 /nfs/dbraw/zinc/43/84/30/569438430.db2.gz AACDWXKOSALSMA-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2cc(Cl)ccc2c1=O ZINC000003315284 569445681 /nfs/dbraw/zinc/44/56/81/569445681.db2.gz KDPFIVYEGVIHSF-UHFFFAOYSA-N 0 0 445.972 4.276 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C3CC3)n1Cc1ccccc1)CCC2 ZINC000003332688 569446554 /nfs/dbraw/zinc/44/65/54/569446554.db2.gz QBBKZKPXNXCTHO-UHFFFAOYSA-N 0 0 435.578 4.356 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(Br)cc1 ZINC000003364668 569448122 /nfs/dbraw/zinc/44/81/22/569448122.db2.gz RETULHDUBXAJEJ-IBGZPJMESA-N 0 0 448.390 4.040 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Cl)cc2c1=O ZINC000003369942 569448291 /nfs/dbraw/zinc/44/82/91/569448291.db2.gz MLBRIDCNLMNQMW-LBPRGKRZSA-N 0 0 443.912 4.084 50 30 IIEARN N#CCCN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1cccc(Cl)c1 ZINC000003419388 569450300 /nfs/dbraw/zinc/45/03/00/569450300.db2.gz VLTGSHCIBWMXTB-UHFFFAOYSA-N 0 0 435.705 4.135 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(O)c3)CC(=O)O4)C2=O)c1OC ZINC000218029421 569455922 /nfs/dbraw/zinc/45/59/22/569455922.db2.gz ILVSDUBGZXQDAA-UZQMFHLOSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F ZINC000003671825 569456055 /nfs/dbraw/zinc/45/60/55/569456055.db2.gz XWWUVRJPKBGJEJ-LJQANCHMSA-N 0 0 445.507 4.285 50 30 IIEARN COc1ccc(-c2csc(C3=C(N)N(CCc4c[nH]c5ccccc45)CC3=O)n2)cc1 ZINC000218414246 569457392 /nfs/dbraw/zinc/45/73/92/569457392.db2.gz WKZREFCSTBYOQT-UHFFFAOYSA-N 0 0 430.533 4.055 50 30 IIEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OCC ZINC000032074509 569459332 /nfs/dbraw/zinc/45/93/32/569459332.db2.gz PANRJASWZWXKHE-OAHLLOKOSA-N 0 0 437.887 4.158 50 30 IIEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000032524348 569462024 /nfs/dbraw/zinc/46/20/24/569462024.db2.gz SGWHVLXSDLGVLA-UHFFFAOYSA-N 0 0 444.940 4.337 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(OC)cc2)nnc1[C@H]1COc2ccccc2O1 ZINC000008747897 569473150 /nfs/dbraw/zinc/47/31/50/569473150.db2.gz HGKQDFYAYQIMAT-FOIQADDNSA-N 0 0 437.521 4.349 50 30 IIEARN C[C@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000008753662 569473719 /nfs/dbraw/zinc/47/37/19/569473719.db2.gz MYNFMQDXAUVQNG-NSHDSACASA-N 0 0 444.973 4.247 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCCC3)C2=O)cc(OC)c1OC ZINC000008823674 569477101 /nfs/dbraw/zinc/47/71/01/569477101.db2.gz RJBFDKKIOKULIX-NDENLUEZSA-N 0 0 439.508 4.410 50 30 IIEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000008951441 569489844 /nfs/dbraw/zinc/48/98/44/569489844.db2.gz SZZBFHXXLAKSML-VYVDHXHBSA-N 0 0 436.603 4.201 50 30 IIEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)NC2CCCCC2)cc1 ZINC000008951451 569489901 /nfs/dbraw/zinc/48/99/01/569489901.db2.gz ZPLUIBUKWQQWPS-OVBDPADQSA-N 0 0 449.646 4.258 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000008969941 569492004 /nfs/dbraw/zinc/49/20/04/569492004.db2.gz RSVPJFQZWWSTAV-JLCFBVMHSA-N 0 0 436.899 4.364 50 30 IIEARN O=[N+]([O-])c1ccc(OCCOc2ccccc2/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000008983415 569494635 /nfs/dbraw/zinc/49/46/35/569494635.db2.gz ZUDTWRKIOMCFPV-XQNSMLJCSA-N 0 0 436.493 4.373 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000009009001 569496368 /nfs/dbraw/zinc/49/63/68/569496368.db2.gz QXUXGACSTRYEJZ-OAQYLSRUSA-N 0 0 432.501 4.486 50 30 IIEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1C#N ZINC000009057936 569499229 /nfs/dbraw/zinc/49/92/29/569499229.db2.gz RPILMFHXKKHMCB-KRWDZBQOSA-N 0 0 441.553 4.048 50 30 IIEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000245310990 569502595 /nfs/dbraw/zinc/50/25/95/569502595.db2.gz KYALBPLGYULVJR-VSKRKVRLSA-N 0 0 429.863 4.263 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2OCC(C)(C)C1=O ZINC000009167310 569509042 /nfs/dbraw/zinc/50/90/42/569509042.db2.gz VTXHLQRTOISDAI-UHFFFAOYSA-N 0 0 434.945 4.220 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(OCC)c(C)c3)ccc2OCC(C)(C)C1=O ZINC000009171375 569509412 /nfs/dbraw/zinc/50/94/12/569509412.db2.gz PKPBMUGIWFJCMF-UHFFFAOYSA-N 0 0 444.553 4.132 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(O)cc2)cc1 ZINC000009233567 569513829 /nfs/dbraw/zinc/51/38/29/569513829.db2.gz JAMMAKZKGCTTMK-IBGZPJMESA-N 0 0 436.489 4.257 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(F)cc1 ZINC000009272408 569517948 /nfs/dbraw/zinc/51/79/48/569517948.db2.gz BJCVXLDRTWRYFE-QFIPXVFZSA-N 0 0 441.499 4.394 50 30 IIEARN COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)[C@@H](C#N)c1ccccn1 ZINC000009283003 569518791 /nfs/dbraw/zinc/51/87/91/569518791.db2.gz HTCDOZAECKEFBQ-INIZCTEOSA-N 0 0 431.835 4.034 50 30 IIEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O ZINC000009289319 569519572 /nfs/dbraw/zinc/51/95/72/569519572.db2.gz JPCBEVLCQBFFPG-MTJSOVHGSA-N 0 0 447.399 4.447 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc(Oc3ncccc3[N+](=O)[O-])c(OC)c2)SC1=S ZINC000009310631 569521746 /nfs/dbraw/zinc/52/17/46/569521746.db2.gz GEQDSHCJGVPKAS-LFIBNONCSA-N 0 0 429.479 4.178 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000009312525 569521839 /nfs/dbraw/zinc/52/18/39/569521839.db2.gz GBCISDBAPNFHID-QMHKHESXSA-N 0 0 426.472 4.184 50 30 IIEARN COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5ccccn5)c4ncn3n2)cc1 ZINC000009344334 569524038 /nfs/dbraw/zinc/52/40/38/569524038.db2.gz FEWTWPANJLKRRT-MWLSYYOVSA-N 0 0 441.495 4.029 50 30 IIEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009356922 569525523 /nfs/dbraw/zinc/52/55/23/569525523.db2.gz MDIAWGIRUCOJDB-JOCHJYFZSA-N 0 0 443.459 4.444 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000009358093 569525613 /nfs/dbraw/zinc/52/56/13/569525613.db2.gz RNFMTJUCDQJWBY-JOCHJYFZSA-N 0 0 433.460 4.471 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O ZINC000009373843 569527134 /nfs/dbraw/zinc/52/71/34/569527134.db2.gz RNFMTJUCDQJWBY-QFIPXVFZSA-N 0 0 433.460 4.471 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 ZINC000009380647 569528009 /nfs/dbraw/zinc/52/80/09/569528009.db2.gz UEBZMSAFWCQOHS-HXUWFJFHSA-N 0 0 429.538 4.316 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1 ZINC000009409828 569531165 /nfs/dbraw/zinc/53/11/65/569531165.db2.gz SMJUYENESJDEPF-UHFFFAOYSA-N 0 0 446.547 4.338 50 30 IIEARN Cc1cc(OS(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)/C(=C/c1cccnc1)O2 ZINC000009411161 569531542 /nfs/dbraw/zinc/53/15/42/569531542.db2.gz MHUFKNZVQNFQAS-GRSHGNNSSA-N 0 0 427.865 4.427 50 30 IIEARN CCn1cc(/C=C2/Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c2cc(OC)ccc21 ZINC000009420854 569532695 /nfs/dbraw/zinc/53/26/95/569532695.db2.gz IJNBZMHIDDUOEC-FSJBWODESA-N 0 0 448.475 4.117 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c1 ZINC000009421028 569532743 /nfs/dbraw/zinc/53/27/43/569532743.db2.gz WVMQUUVODRKAKP-MTJSOVHGSA-N 0 0 426.421 4.218 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc2c(c1)OCCO2 ZINC000009424200 569533051 /nfs/dbraw/zinc/53/30/51/569533051.db2.gz OZSBEWGNHDZXPJ-QHCPKHFHSA-N 0 0 445.446 4.375 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5cccs5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000009429116 569533683 /nfs/dbraw/zinc/53/36/83/569533683.db2.gz LAADNMORTXLYTC-SFHVURJKSA-N 0 0 430.489 4.393 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C)cc2)s1 ZINC000009446537 569535931 /nfs/dbraw/zinc/53/59/31/569535931.db2.gz YJJWTEMKLFVUAO-RBZFPXEDSA-N 0 0 447.516 4.261 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000009454375 569536633 /nfs/dbraw/zinc/53/66/33/569536633.db2.gz BDBMYVBFSSIHFK-MZNJEOGPSA-N 0 0 440.499 4.226 50 30 IIEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nnc1C1CCCCC1 ZINC000009457572 569536742 /nfs/dbraw/zinc/53/67/42/569536742.db2.gz SHQIUXWSEPNART-UHFFFAOYSA-N 0 0 444.601 4.280 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000009462103 569537249 /nfs/dbraw/zinc/53/72/49/569537249.db2.gz FMKAGMPVLYSUOH-NRFANRHFSA-N 0 0 434.448 4.092 50 30 IIEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009464754 569537790 /nfs/dbraw/zinc/53/77/90/569537790.db2.gz KBDLAHYXLYWDJL-ZDUSSCGKSA-N 0 0 430.847 4.393 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000009470700 569538930 /nfs/dbraw/zinc/53/89/30/569538930.db2.gz MEIBXAOHPRSCOO-OSPHWJPCSA-N 0 0 440.499 4.226 50 30 IIEARN Cc1ccccc1-n1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccnc1 ZINC000009545885 569546196 /nfs/dbraw/zinc/54/61/96/569546196.db2.gz HXRYAUAERDOQOD-UHFFFAOYSA-N 0 0 432.534 4.302 50 30 IIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnnn2C2CCCCC2)c1C#N ZINC000009579513 569548527 /nfs/dbraw/zinc/54/85/27/569548527.db2.gz UYBRREHKAIHYIY-UHFFFAOYSA-N 0 0 449.584 4.247 50 30 IIEARN N#CCCN(C(=O)CSc1nnc(NCc2ccccc2)s1)c1ccc(F)cc1 ZINC000009612626 569552897 /nfs/dbraw/zinc/55/28/97/569552897.db2.gz OAVABZWLDDYHPW-UHFFFAOYSA-N 0 0 427.530 4.328 50 30 IIEARN C=CCN(Cc1cn2cc(Cl)ccc2n1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000009643222 569555878 /nfs/dbraw/zinc/55/58/78/569555878.db2.gz PAAGTJLWTVJNOP-UHFFFAOYSA-N 0 0 429.851 4.383 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(C)=O)[C@H](Sc1ccccc1)CC2 ZINC000009943187 569574079 /nfs/dbraw/zinc/57/40/79/569574079.db2.gz YUIDIOPDAPTYIF-PJWCADQQSA-N 0 0 446.550 4.258 50 30 IIEARN O=C1C(=NN=c2[nH]c3ccccc3s2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000013574670 569584084 /nfs/dbraw/zinc/58/40/84/569584084.db2.gz YHLHDLLQLZZQPL-GFMRDNFCSA-N 0 0 442.460 4.424 50 30 IIEARN C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000012339295 518470351 /nfs/dbraw/zinc/47/03/51/518470351.db2.gz MWFASFSOFQVNQY-ZVHZXABRSA-N 0 0 436.411 4.325 50 30 IIEARN CC(=O)NCCN(C(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Br)cn1 ZINC000328589877 518475684 /nfs/dbraw/zinc/47/56/84/518475684.db2.gz JQBIEOITOIDRSF-UHFFFAOYSA-N 0 0 446.223 4.366 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)NC(C)C 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C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1 ZINC000013130984 519021008 /nfs/dbraw/zinc/02/10/08/519021008.db2.gz HGZQMIUAYXOXMW-NRFANRHFSA-N 0 0 449.532 4.178 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1cccc(C)c1)n2C ZINC000046017101 519074751 /nfs/dbraw/zinc/07/47/51/519074751.db2.gz PDPBMVAEUAFIEA-LJQANCHMSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302741 519188497 /nfs/dbraw/zinc/18/84/97/519188497.db2.gz SLUMULRKNKHKBH-HNNXBMFYSA-N 0 0 429.571 4.236 50 30 IIEARN C=CCn1c(SCC(=O)NCCCc2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000002636547 519206438 /nfs/dbraw/zinc/20/64/38/519206438.db2.gz YXGTUIOLYDMHBN-UHFFFAOYSA-N 0 0 427.595 4.102 50 30 IIEARN C=CCn1c(SCC(=O)NCCN(CC)c2cccc(C)c2)nnc1-c1ccoc1C ZINC000012824677 519206785 /nfs/dbraw/zinc/20/67/85/519206785.db2.gz YGARYOWVHBYWHA-UHFFFAOYSA-N 0 0 439.585 4.076 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000008633013 519231896 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CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000009350516 520331624 /nfs/dbraw/zinc/33/16/24/520331624.db2.gz OFMKNMVUUWAMLJ-QFIPXVFZSA-N 0 0 429.476 4.044 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102876884 520430772 /nfs/dbraw/zinc/43/07/72/520430772.db2.gz FEKYASVWXDIZAQ-MOBKVPTQSA-N 0 0 432.476 4.394 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036301315 520533093 /nfs/dbraw/zinc/53/30/93/520533093.db2.gz ADABKEYDKIDISW-YBFXNURJSA-N 0 0 441.505 4.261 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(Cl)c3c(c2)OCCCO3)C1=O ZINC000058141922 520537109 /nfs/dbraw/zinc/53/71/09/520537109.db2.gz QJOZDHXOUNTPIJ-SFQUDFHCSA-N 0 0 441.867 4.328 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000008926695 520775541 /nfs/dbraw/zinc/77/55/41/520775541.db2.gz RGHXAWKNEWSFCG-HXUWFJFHSA-N 0 0 445.899 4.059 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 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COC(=O)c1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc1 ZINC000013552057 522177308 /nfs/dbraw/zinc/17/73/08/522177308.db2.gz JGZRINNKRWTTRN-JTSKRJEESA-N 0 0 430.460 4.433 50 30 IIEARN COc1cc(NC(=NC(=O)c2ccccc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl ZINC000009428141 522629414 /nfs/dbraw/zinc/62/94/14/522629414.db2.gz ANLWTZGKGMCDFX-UHFFFAOYSA-N 0 0 439.903 4.484 50 30 IIEARN COC(=O)C(C(=O)CSc1nc2ccccc2n1C(F)F)=C1Nc2ccccc2N1 ZINC000031781858 522745665 /nfs/dbraw/zinc/74/56/65/522745665.db2.gz ZQWKRTLYDVVVJW-UHFFFAOYSA-N 0 0 430.436 4.015 50 30 IIEARN COc1cc(OC)c(OC)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000009139304 522821666 /nfs/dbraw/zinc/82/16/66/522821666.db2.gz LFUUBHKMKKJUCU-ZVBGSRNCSA-N 0 0 439.324 4.449 50 30 IIEARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2cc(C)c(C)cc2C)c1 ZINC000027527794 522839458 /nfs/dbraw/zinc/83/94/58/522839458.db2.gz IJDIEBGURPPMBG-UHFFFAOYSA-N 0 0 444.487 4.275 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccccc1F ZINC000019771455 522883447 /nfs/dbraw/zinc/88/34/47/522883447.db2.gz SMUWBXOYAPXZFC-CMJOXMDJSA-N 0 0 435.451 4.089 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001438597 522884803 /nfs/dbraw/zinc/88/48/03/522884803.db2.gz CQOCVPBYXNVPDE-MWTRTKDXSA-N 0 0 448.475 4.138 50 30 IIEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)ccc1OC(C)=O ZINC000013153188 522936136 /nfs/dbraw/zinc/93/61/36/522936136.db2.gz ITVAUXZBTDQMOV-NRFANRHFSA-N 0 0 445.475 4.076 50 30 IIEARN CCn1c2ccccc2c2nnc(N=NCc3cccc(I)c3)nc21 ZINC000008926457 523277632 /nfs/dbraw/zinc/27/76/32/523277632.db2.gz JPWYUDHYHYETLI-RGVLZGJSSA-N 0 0 442.264 4.050 50 30 IIEARN COc1ccc(/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)c(OC)c1OC ZINC000020617684 523399129 /nfs/dbraw/zinc/39/91/29/523399129.db2.gz WJTILIPRUUEKKN-QPJJXVBHSA-N 0 0 445.265 4.477 50 30 IIEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 ZINC000012418696 523408062 /nfs/dbraw/zinc/40/80/62/523408062.db2.gz HEBCWKDRZFRZMJ-DHZHZOJOSA-N 0 0 448.910 4.341 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccco3)CO4)C2=O)c(OC)c1OC ZINC000013689909 523423049 /nfs/dbraw/zinc/42/30/49/523423049.db2.gz XDSPFTAFHVFTED-NHDPSOOVSA-N 0 0 449.459 4.274 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c(OC)c1 ZINC000013686251 523562233 /nfs/dbraw/zinc/56/22/33/523562233.db2.gz JVCAOEWCEHYKOC-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000104004203 523790472 /nfs/dbraw/zinc/79/04/72/523790472.db2.gz RNWYSBXRUAHDAY-XTNNDJGYSA-N 0 0 435.520 4.202 50 30 IIEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000014605501 523893624 /nfs/dbraw/zinc/89/36/24/523893624.db2.gz QNEYEHKUBPWMFT-AREMUKBSSA-N 0 0 447.579 4.374 50 30 IIEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000014606513 523894569 /nfs/dbraw/zinc/89/45/69/523894569.db2.gz CDWGZKAYHBBZSG-HSZRJFAPSA-N 0 0 439.581 4.127 50 30 IIEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)CCc1nc(-c2ccccc2)no1 ZINC000039982470 524035407 /nfs/dbraw/zinc/03/54/07/524035407.db2.gz BEPSMCNGGGUQBH-RCCKNPSSSA-N 0 0 431.492 4.093 50 30 IIEARN COc1cccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267210 524130823 /nfs/dbraw/zinc/13/08/23/524130823.db2.gz WSEWRHAMOLPSPZ-XCLFUZPHSA-N 0 0 436.443 4.205 50 30 IIEARN Cc1cccc(C)c1OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@H]3c1ccco1 ZINC000009429519 524321859 /nfs/dbraw/zinc/32/18/59/524321859.db2.gz LJCZCTHYBGQRIP-OAQYLSRUSA-N 0 0 442.475 4.445 50 30 IIEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc(O)c(OC)c2)CC(=O)O3)C1=O ZINC000263585256 524322924 /nfs/dbraw/zinc/32/29/24/524322924.db2.gz GUAZEPXKIYFEMK-MTEVNVADSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccc(NC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575846 524379567 /nfs/dbraw/zinc/37/95/67/524379567.db2.gz UTIBVEOQIMNKNH-UNOMPAQXSA-N 0 0 444.509 4.382 50 30 IIEARN Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3ccc(F)cc3)S2(=O)=O)cc1 ZINC000020575691 524486492 /nfs/dbraw/zinc/48/64/92/524486492.db2.gz OCKORILGPLGDNY-MOSHPQCFSA-N 0 0 442.537 4.360 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(O)c2)cc1OC ZINC000009576788 525234388 /nfs/dbraw/zinc/23/43/88/525234388.db2.gz RKDCUJJNBIDSMH-WNSKOXEYSA-N 0 0 448.475 4.370 50 30 IIEARN COc1ccc([C@@H]2[C@@H](C(=O)Nc3nnc(CC(C)C)[nH]3)c3ccccc3C(=O)N2C)cc1 ZINC000095475747 525271270 /nfs/dbraw/zinc/27/12/70/525271270.db2.gz XQJQLCZXTAINID-LEWJYISDSA-N 0 0 433.512 4.211 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000017095139 525395583 /nfs/dbraw/zinc/39/55/83/525395583.db2.gz HPZYEMOPGVYGKB-CXAGYDPISA-N 0 0 426.856 4.261 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198509 525399044 /nfs/dbraw/zinc/39/90/44/525399044.db2.gz JIERDUDSQHQDRN-HOYKHHGWSA-N 0 0 430.508 4.328 50 30 IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(Cc3cccs3)CC2)c1C#N ZINC000022788914 525681009 /nfs/dbraw/zinc/68/10/09/525681009.db2.gz WBKZRQCOCFKGNV-UHFFFAOYSA-N 0 0 439.629 4.300 50 30 IIEARN COc1cccc(-n2c(C)c(C)c3c4nc(CO/N=C/c5ccccc5)nn4cnc32)c1 ZINC000009419056 525747453 /nfs/dbraw/zinc/74/74/53/525747453.db2.gz ADIRDSGUJGMTQC-LGJNPRDNSA-N 0 0 426.480 4.244 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c1OC ZINC000008990549 525768266 /nfs/dbraw/zinc/76/82/66/525768266.db2.gz LVOCDGYEBFEFKW-BKUYFWCQSA-N 0 0 438.457 4.088 50 30 IIEARN Cc1ccc([C@@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c2ccccc2)cc1C ZINC000013011988 525771889 /nfs/dbraw/zinc/77/18/89/525771889.db2.gz IHGVZJOCNFKHLT-DEOSSOPVSA-N 0 0 447.560 4.015 50 30 IIEARN Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 ZINC000012592913 525903610 /nfs/dbraw/zinc/90/36/10/525903610.db2.gz PZCMAJATLARYTQ-FDDCHVKYSA-N 0 0 440.617 4.101 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 ZINC000102374275 525945627 /nfs/dbraw/zinc/94/56/27/525945627.db2.gz HXNLBWAWWLGNBM-MOBKVPTQSA-N 0 0 432.476 4.392 50 30 IIEARN Cc1ccc(/N=C2\c3ccccc3N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000002257727 525973497 /nfs/dbraw/zinc/97/34/97/525973497.db2.gz LMBRJZVEUVVCOI-AZPGRJICSA-N 0 0 428.511 4.381 50 30 IIEARN C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)NC1(C#N)CCCCC1 ZINC000012906412 525995300 /nfs/dbraw/zinc/99/53/00/525995300.db2.gz VDSIFAFXNONEAL-INIZCTEOSA-N 0 0 430.570 4.282 50 30 IIEARN COc1cccc(NC=C2C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1 ZINC000020575775 526137541 /nfs/dbraw/zinc/13/75/41/526137541.db2.gz DBIGAMCSYCEOHR-UNOMPAQXSA-N 0 0 444.509 4.382 50 30 IIEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000011866189 526218331 /nfs/dbraw/zinc/21/83/31/526218331.db2.gz PPSBORBPBJBLDW-JJFYIABZSA-N 0 0 446.411 4.268 50 30 biogenic IIEARN Fc1cc(F)c(F)c(OCc2ccc(C=NN3C(=S)N=NC3c3ccco3)o2)c1F ZINC000020617914 526305877 /nfs/dbraw/zinc/30/58/77/526305877.db2.gz YMGPJWOBBKELIL-HCGXMYGOSA-N 0 0 438.362 4.437 50 30 IIEARN N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnc3ccccn31)CCCC2 ZINC000024569777 526530537 /nfs/dbraw/zinc/53/05/37/526530537.db2.gz NPTMYQMLLYXFOT-UHFFFAOYSA-N 0 0 428.521 4.001 50 30 IIEARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000012982931 526574673 /nfs/dbraw/zinc/57/46/73/526574673.db2.gz WBCRRMSMSNDWLN-HXUWFJFHSA-N 0 0 438.503 4.419 50 30 IIEARN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000021799640 526785790 /nfs/dbraw/zinc/78/57/90/526785790.db2.gz WRYZFGMKFFWVBE-ZHACJKMWSA-N 0 0 448.910 4.098 50 30 IIEARN Clc1ccc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872084 526940078 /nfs/dbraw/zinc/94/00/78/526940078.db2.gz OCPDTIBZWQGOHC-YDZHTSKRSA-N 0 0 444.326 4.205 50 30 IIEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCCc1ccccc1 ZINC000020575877 527139085 /nfs/dbraw/zinc/13/90/85/527139085.db2.gz WVMXNGPAZALPCU-ZHZULCJRSA-N 0 0 442.537 4.094 50 30 IIEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1cccs1 ZINC000020575821 527139240 /nfs/dbraw/zinc/13/92/40/527139240.db2.gz ZEGUNRRHOOPYKW-BOPFTXTBSA-N 0 0 434.539 4.113 50 30 IIEARN O=S(=O)(N/N=C/c1ccc(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000000657896 527202731 /nfs/dbraw/zinc/20/27/31/527202731.db2.gz AFTICNKFKASUGH-HYARGMPZSA-N 0 0 445.338 4.341 50 30 IIEARN O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N/OS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000008781819 527378433 /nfs/dbraw/zinc/37/84/33/527378433.db2.gz DDBBQFDJELHDPN-JXLCAQNNSA-N 0 0 437.405 4.061 50 30 IIEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(N(C)C)c1)Nc1cccc(C)c1C ZINC000032972298 527629383 /nfs/dbraw/zinc/62/93/83/527629383.db2.gz MLPBAGLXMDWXCZ-UHFFFAOYSA-N 0 0 432.572 4.118 50 30 IIEARN O=C1CCCC2=C1C(c1cc(I)ccc1F)C1=C(CCCC1=O)N2 ZINC000000623289 555511429 /nfs/dbraw/zinc/51/14/29/555511429.db2.gz PVJQEMBHKVRMEG-UHFFFAOYSA-N 0 0 437.252 4.131 50 30 IIEARN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OC ZINC000000647712 555521629 /nfs/dbraw/zinc/52/16/29/555521629.db2.gz PYZRWLPZUOUVNB-UHFFFAOYSA-N 0 0 432.314 4.167 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000709263 555546182 /nfs/dbraw/zinc/54/61/82/555546182.db2.gz GAHAQEUZNKUXLL-YCRPNKLZSA-N 0 0 431.479 4.291 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000000844220 555568679 /nfs/dbraw/zinc/56/86/79/555568679.db2.gz OVQXXPRLZQWAOQ-HSZRJFAPSA-N 0 0 432.476 4.349 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000000909487 555582182 /nfs/dbraw/zinc/58/21/82/555582182.db2.gz MTDLULBPFFSKIT-OYHNWAKOSA-N 0 0 439.533 4.387 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001018107 555603163 /nfs/dbraw/zinc/60/31/63/555603163.db2.gz JUSOLKQQOQJNJS-HXOBKFHXSA-N 0 0 448.475 4.138 50 30 IIEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001165799 555663824 /nfs/dbraw/zinc/66/38/24/555663824.db2.gz DDGAECHBSBZSPR-HSZRJFAPSA-N 0 0 427.504 4.235 50 30 IIEARN Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000001185128 555673691 /nfs/dbraw/zinc/67/36/91/555673691.db2.gz NIQVUGRQBIXLRJ-AERZKKPOSA-N 0 0 432.098 4.330 50 30 IIEARN COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1 ZINC000001445561 555698740 /nfs/dbraw/zinc/69/87/40/555698740.db2.gz WRUAZECIHZRMLX-GOSISDBHSA-N 0 0 443.425 4.055 50 30 IIEARN CCC(CC)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1 ZINC000001649119 555708192 /nfs/dbraw/zinc/70/81/92/555708192.db2.gz NHYGGIRSZNTXST-UHFFFAOYSA-N 0 0 440.583 4.221 50 30 IIEARN O=C(NC(=Nc1nc2ccccc2s1)NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000002344187 555770494 /nfs/dbraw/zinc/77/04/94/555770494.db2.gz GNEBMTFWZFIFLO-UHFFFAOYSA-N 0 0 436.443 4.422 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000002820067 555829748 /nfs/dbraw/zinc/82/97/48/555829748.db2.gz XAWYNZKQEPRQGP-DEOSSOPVSA-N 0 0 433.504 4.155 50 30 IIEARN CCOc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000004067863 555957734 /nfs/dbraw/zinc/95/77/34/555957734.db2.gz LSYYKARBUHEXHS-HXOBKFHXSA-N 0 0 439.552 4.412 50 30 biogenic IIEARN CCOC(=O)SC1=N/C(=C\c2cc(Br)cc(OC)c2OC)C(=O)S1 ZINC000006491985 556091419 /nfs/dbraw/zinc/09/14/19/556091419.db2.gz FTHYZGUECRFWPY-POHAHGRESA-N 0 0 432.317 4.326 50 30 IIEARN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccc3ccccc3c2)C=C1Br ZINC000008438942 556174937 /nfs/dbraw/zinc/17/49/37/556174937.db2.gz BAWKTFNZWIXBKX-ZBJSNUHESA-N 0 0 426.291 4.493 50 30 IIEARN CC(=NN=C(N)Sc1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1O)c1cccs1 ZINC000008682365 556199307 /nfs/dbraw/zinc/19/93/07/556199307.db2.gz URBMKPBTNIPICZ-SLSPDHCBSA-N 0 0 441.365 4.159 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000009130559 556248786 /nfs/dbraw/zinc/24/87/86/556248786.db2.gz VOQQNNDPEMNPGA-MSLBUBIESA-N 0 0 428.492 4.257 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009232550 556261691 /nfs/dbraw/zinc/26/16/91/556261691.db2.gz LKWFQIUHLXRXHO-OYHNWAKOSA-N 0 0 446.507 4.028 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000009374860 556286800 /nfs/dbraw/zinc/28/68/00/556286800.db2.gz WPPXOBJNHVZTKO-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1 ZINC000009380108 556287073 /nfs/dbraw/zinc/28/70/73/556287073.db2.gz IBBKXYUYBVMDRX-QFIPXVFZSA-N 0 0 439.508 4.017 50 30 IIEARN CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559913 556298884 /nfs/dbraw/zinc/29/88/84/556298884.db2.gz TZYNTBBLWVLDEB-QUCCMNQESA-N 0 0 435.520 4.497 50 30 IIEARN CCCOc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000009559914 556298904 /nfs/dbraw/zinc/29/89/04/556298904.db2.gz TZYNTBBLWVLDEB-UYAOXDASSA-N 0 0 435.520 4.497 50 30 IIEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(Br)c1O ZINC000009559975 556298924 /nfs/dbraw/zinc/29/89/24/556298924.db2.gz PCDHBLFDPARJFZ-RYUDHWBXSA-N 0 0 448.338 4.229 50 30 IIEARN COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000013785613 556308773 /nfs/dbraw/zinc/30/87/73/556308773.db2.gz BRMWQJFCEFENML-DBXWQHBBSA-N 0 0 443.551 4.044 50 30 IIEARN O=[N+]([O-])c1ccc(N=NCc2cc(Br)c(Br)o2)c([N+](=O)[O-])c1 ZINC000013942411 556339736 /nfs/dbraw/zinc/33/97/36/556339736.db2.gz UUXOOQGGHOQWII-LHHJGKSTSA-N 0 0 434.000 4.067 50 30 IIEARN C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3NC(=O)c3ccco3)cc2C1=O ZINC000032833932 556417784 /nfs/dbraw/zinc/41/77/84/556417784.db2.gz CFJNAVVTZDIDLG-UHFFFAOYSA-N 0 0 449.850 4.220 50 30 IIEARN O=C(O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000015745631 556547845 /nfs/dbraw/zinc/54/78/45/556547845.db2.gz PWYAOHRBMJHBDH-RELWKKBWSA-N 0 0 426.226 4.362 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccccc2C)c1C ZINC000032971716 556589558 /nfs/dbraw/zinc/58/95/58/556589558.db2.gz JNYWWKHDSFAJTP-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(C)c2)c1C ZINC000032971942 556590573 /nfs/dbraw/zinc/59/05/73/556590573.db2.gz ZCJLOTDHHRKXNE-UHFFFAOYSA-N 0 0 446.555 4.185 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCCc1c(C)nn(C)c1C ZINC000032973512 556594319 /nfs/dbraw/zinc/59/43/19/556594319.db2.gz LVVABVDSPLSFMP-UHFFFAOYSA-N 0 0 437.519 4.015 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNCCCNc1ccc([N+](=O)[O-])cc1 ZINC000016249453 556594538 /nfs/dbraw/zinc/59/45/38/556594538.db2.gz SDJHHPVGSUVMKM-AFUMVMLFSA-N 0 0 428.452 4.203 50 30 IIEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000016346277 556601439 /nfs/dbraw/zinc/60/14/39/556601439.db2.gz KGRZPSFVZWOUJN-MRXNPFEDSA-N 0 0 440.525 4.381 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2F)cc1Cl ZINC000016733241 556632299 /nfs/dbraw/zinc/63/22/99/556632299.db2.gz NUXUEPBYPOHVQT-HXUWFJFHSA-N 0 0 447.890 4.493 50 30 IIEARN O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2cccnc2)o1)c1ccccc1 ZINC000100708051 556655644 /nfs/dbraw/zinc/65/56/44/556655644.db2.gz MDYSCBTUDBSNCG-LKUDQCMESA-N 0 0 446.448 4.440 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2c[nH]cc2-c2ccccc2)c1C#N ZINC000032928610 556656873 /nfs/dbraw/zinc/65/68/73/556656873.db2.gz MOEALTMHUYSVLB-UHFFFAOYSA-N 0 0 442.475 4.409 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 ZINC000017095653 556659056 /nfs/dbraw/zinc/65/90/56/556659056.db2.gz HKZNYTQQXCASPU-IWIPYMOSSA-N 0 0 427.913 4.295 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000017095650 556659078 /nfs/dbraw/zinc/65/90/78/556659078.db2.gz BYXONIQTJUOUGC-IWIPYMOSSA-N 0 0 427.913 4.295 50 30 IIEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000013592499 556700495 /nfs/dbraw/zinc/70/04/95/556700495.db2.gz GCMYXDLTJRZFJQ-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN COc1ccc(/C=C/C(=O)c2ccc(O)c(OC)c2)cc1Cn1cc(Br)cn1 ZINC000019637677 556836207 /nfs/dbraw/zinc/83/62/07/556836207.db2.gz HGBGZJTYHJBYAU-ZZXKWVIFSA-N 0 0 443.297 4.313 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019646157 556840205 /nfs/dbraw/zinc/84/02/05/556840205.db2.gz TZHGUUBLMCBPHE-RUZDIDTESA-N 0 0 447.531 4.458 50 30 IIEARN Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000008825866 556849260 /nfs/dbraw/zinc/84/92/60/556849260.db2.gz CVQRBWBNJSVNLZ-KRWDZBQOSA-N 0 0 441.553 4.472 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000019732792 556876818 /nfs/dbraw/zinc/87/68/18/556876818.db2.gz KAVZZXMSWAASDZ-KBMIEXCESA-N 0 0 446.547 4.296 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000019770444 556912879 /nfs/dbraw/zinc/91/28/79/556912879.db2.gz JHWHQHUQKBDARZ-ZHRRBRCNSA-N 0 0 425.525 4.021 50 30 biogenic IIEARN C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccccc1 ZINC000020309133 557007144 /nfs/dbraw/zinc/00/71/44/557007144.db2.gz HCBRSAUVYNVBHU-JOCHJYFZSA-N 0 0 430.504 4.075 50 30 IIEARN CCCCCCCCOc1cccc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000010708623 557019485 /nfs/dbraw/zinc/01/94/85/557019485.db2.gz LEOMRBNCMYKBOF-UHFFFAOYSA-N 0 0 434.558 4.091 50 30 IIEARN COc1ccccc1N1CCN(C(=NC(=O)c2ccccc2)Nc2cccc(C)c2)CC1 ZINC000032946345 557031707 /nfs/dbraw/zinc/03/17/07/557031707.db2.gz KPJVGKGVQAGAAO-UHFFFAOYSA-N 0 0 428.536 4.434 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NC[C@@H]1CCCO1 ZINC000046132179 557036959 /nfs/dbraw/zinc/03/69/59/557036959.db2.gz WLOFTASETOULOX-KRWDZBQOSA-N 0 0 435.446 4.399 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2Cl)c1 ZINC000046126428 557038236 /nfs/dbraw/zinc/03/82/36/557038236.db2.gz BGPCWIPREGVOBI-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(Cl)ccc2C)ccc1C ZINC000046129214 557039311 /nfs/dbraw/zinc/03/93/11/557039311.db2.gz CPUIXSKMZZUCGL-LJQANCHMSA-N 0 0 442.947 4.292 50 30 IIEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2C(=O)CC(C)(C)CC2=N3)cc1OC ZINC000017242729 557043238 /nfs/dbraw/zinc/04/32/38/557043238.db2.gz ADNCYQPMAXSRJB-OAQYLSRUSA-N 0 0 431.496 4.015 50 30 IIEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000017268847 557048224 /nfs/dbraw/zinc/04/82/24/557048224.db2.gz GWGZCTVLGJUKTE-BDJLRTHQSA-N 0 0 426.498 4.133 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN(Cc3cccs3)C[C@@H]3CCCO3)sc2C1 ZINC000017307877 557053721 /nfs/dbraw/zinc/05/37/21/557053721.db2.gz RBMWWRGGIGRHGI-CVEARBPZSA-N 0 0 429.611 4.426 50 30 IIEARN COc1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc(Cl)c1OCC(C)C ZINC000023432297 557092175 /nfs/dbraw/zinc/09/21/75/557092175.db2.gz DFXRNJDEGZWFTM-UHFFFAOYSA-N 0 0 436.936 4.225 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1ccoc1 ZINC000000719885 557149595 /nfs/dbraw/zinc/14/95/95/557149595.db2.gz BQJGCBSMDAIWAP-UHFFFAOYSA-N 0 0 426.498 4.020 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccs1 ZINC000000720293 557152433 /nfs/dbraw/zinc/15/24/33/557152433.db2.gz FETGTADJWBXPAL-UHFFFAOYSA-N 0 0 442.566 4.489 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000101069974 557223700 /nfs/dbraw/zinc/22/37/00/557223700.db2.gz FHEKPGDURRNAAJ-GHNGSUTGSA-N 0 0 439.265 4.059 50 30 IIEARN CCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1 ZINC000018198445 557250235 /nfs/dbraw/zinc/25/02/35/557250235.db2.gz WCGVWUSCSVQCBL-XDHUDOTRSA-N 0 0 446.507 4.110 50 30 IIEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)NCc1ccc(F)cc1 ZINC000000816372 557257301 /nfs/dbraw/zinc/25/73/01/557257301.db2.gz DOICUNHUJXJPGU-UHFFFAOYSA-N 0 0 449.555 4.392 50 30 IIEARN Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000825514 557266330 /nfs/dbraw/zinc/26/63/30/557266330.db2.gz GVPMAKLVMHCUGQ-UHFFFAOYSA-N 0 0 447.280 4.424 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1 ZINC000101288028 557268321 /nfs/dbraw/zinc/26/83/21/557268321.db2.gz VLKIYDABHDOUBF-MOBKVPTQSA-N 0 0 430.435 4.412 50 30 IIEARN O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(=O)[nH]c(SCc3ccccc3F)nc1N2 ZINC000100821586 557276695 /nfs/dbraw/zinc/27/66/95/557276695.db2.gz TTYPMGGBVLMUOY-IBGZPJMESA-N 0 0 449.507 4.471 50 30 IIEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[NH2+][C@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165255 557312514 /nfs/dbraw/zinc/31/25/14/557312514.db2.gz BHCKVAFRQICGSI-JPYJTQIMSA-N 0 0 434.584 4.324 50 30 IIEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102374314 557321398 /nfs/dbraw/zinc/32/13/98/557321398.db2.gz AUICDDLFCGPXBJ-AYWGPLOBSA-N 0 0 428.488 4.491 50 30 IIEARN CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000102534089 557344237 /nfs/dbraw/zinc/34/42/37/557344237.db2.gz HPFZKBRSUUSLRX-AYWGPLOBSA-N 0 0 445.519 4.184 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000102545596 557348668 /nfs/dbraw/zinc/34/86/68/557348668.db2.gz RFEBGTUTGHVLDJ-LFVOPCPISA-N 0 0 438.823 4.463 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102511850 557349958 /nfs/dbraw/zinc/34/99/58/557349958.db2.gz ZVAGLMSCVQENSK-YDJIHCHBSA-N 0 0 429.900 4.115 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102518090 557350945 /nfs/dbraw/zinc/35/09/45/557350945.db2.gz UVNXHAYURSCMFS-HOGKFDNTSA-N 0 0 433.460 4.309 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102518098 557351027 /nfs/dbraw/zinc/35/10/27/557351027.db2.gz UVNXHAYURSCMFS-MOBKVPTQSA-N 0 0 433.460 4.309 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000102520330 557352433 /nfs/dbraw/zinc/35/24/33/557352433.db2.gz WTQVXAHLQRWSPQ-QZKVPLAPSA-N 0 0 441.911 4.122 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102648666 557360938 /nfs/dbraw/zinc/36/09/38/557360938.db2.gz HUDZTDKWOVFRBH-WMZGQSCCSA-N 0 0 440.927 4.007 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 ZINC000102705953 557366501 /nfs/dbraw/zinc/36/65/01/557366501.db2.gz OOQMKVFATKBOCP-ZHHPLPSFSA-N 0 0 428.488 4.492 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102713293 557374442 /nfs/dbraw/zinc/37/44/42/557374442.db2.gz YQYVYNRTXDWTJK-HOGKFDNTSA-N 0 0 448.475 4.325 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H](C)CC)N2[C@H]1c1ccc(F)cc1 ZINC000102744630 557377479 /nfs/dbraw/zinc/37/74/79/557377479.db2.gz PNTITYHMGMDUJU-SZNDQCEHSA-N 0 0 443.544 4.435 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102804074 557385972 /nfs/dbraw/zinc/38/59/72/557385972.db2.gz WPPNJZNCSLPCHL-MRJHHRETSA-N 0 0 434.448 4.017 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102861570 557402189 /nfs/dbraw/zinc/40/21/89/557402189.db2.gz WGLXFRMYMIUOGA-YDJIHCHBSA-N 0 0 449.850 4.265 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000100448738 557403301 /nfs/dbraw/zinc/40/33/01/557403301.db2.gz FGYVJCOYIIHQIM-HSZRJFAPSA-N 0 0 432.476 4.031 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000102865793 557404386 /nfs/dbraw/zinc/40/43/86/557404386.db2.gz HNWFRPNXQNHPJJ-HOGKFDNTSA-N 0 0 433.435 4.469 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102929273 557410797 /nfs/dbraw/zinc/41/07/97/557410797.db2.gz CCIKKUOHOOEKKN-MOBKVPTQSA-N 0 0 449.459 4.014 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)CC)N2[C@@H]1c1ccc(C)cc1C ZINC000103403744 557435723 /nfs/dbraw/zinc/43/57/23/557435723.db2.gz WEXOAISBARSTMJ-JOCHJYFZSA-N 0 0 439.581 4.476 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)CCC ZINC000105003827 557470841 /nfs/dbraw/zinc/47/08/41/557470841.db2.gz IWAGXIKXNNNONH-NFBKMPQASA-N 0 0 442.625 4.210 50 30 IIEARN COc1cccc(C(=O)N/C(=N/c2cccc(Br)c2)NCc2ccncc2)c1 ZINC000045940724 557549025 /nfs/dbraw/zinc/54/90/25/557549025.db2.gz GAFSJTHWQRYOEJ-UHFFFAOYSA-N 0 0 439.313 4.060 50 30 IIEARN CCOC(=O)[C@@H](NC(=O)c1ccc(C2(C#N)CC2)cc1)c1c(C)nn(-c2ccccc2)c1C ZINC000225551925 557741052 /nfs/dbraw/zinc/74/10/52/557741052.db2.gz DVELULSKVXUIHP-QHCPKHFHSA-N 0 0 442.519 4.079 50 30 IIEARN C=CCSc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C ZINC000003125393 562932461 /nfs/dbraw/zinc/93/24/61/562932461.db2.gz XNMRNPKDOPOZBB-SFHVURJKSA-N 0 0 449.001 4.009 50 30 IIEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 ZINC000003284643 562933707 /nfs/dbraw/zinc/93/37/07/562933707.db2.gz BKZKGGRNJUJESN-UHFFFAOYSA-N 0 0 445.500 4.485 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1 ZINC000003485626 562936234 /nfs/dbraw/zinc/93/62/34/562936234.db2.gz KFKAQPLYDIYAAB-HNNXBMFYSA-N 0 0 428.558 4.038 50 30 IIEARN O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2cccnc2)n1-c1ccc(O)cc1)c1ccccc1 ZINC000006142337 562946208 /nfs/dbraw/zinc/94/62/08/562946208.db2.gz IPQQEVGRVPXDJG-UHFFFAOYSA-N 0 0 427.420 4.243 50 30 IIEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1)C1CCN2CC1 ZINC000008583949 562949963 /nfs/dbraw/zinc/94/99/63/562949963.db2.gz BIHISEZJRXTTDB-UHFFFAOYSA-N 0 0 434.443 4.280 50 30 IIEARN Cc1ccccc1-c1nnn(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 ZINC000008590800 562951846 /nfs/dbraw/zinc/95/18/46/562951846.db2.gz DWXPGEUTNAZLMQ-OAHLLOKOSA-N 0 0 434.569 4.371 50 30 IIEARN COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N\OCc3ccc(F)cc3)C2=O)cc1 ZINC000008672039 562961009 /nfs/dbraw/zinc/96/10/09/562961009.db2.gz LSRGFHKCOSGKKJ-YZYFAYFQSA-N 0 0 432.451 4.303 50 30 IIEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1cc(C)cc(C)c1 ZINC000008684456 562962160 /nfs/dbraw/zinc/96/21/60/562962160.db2.gz ZEMQTQURVVUXAR-OAQYLSRUSA-N 0 0 444.597 4.231 50 30 IIEARN C=CCn1c(=O)c2ccccc2nc1SCc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000008692322 562963595 /nfs/dbraw/zinc/96/35/95/562963595.db2.gz IGBLANSPTWHJBC-UHFFFAOYSA-N 0 0 436.562 4.052 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009124706 562967433 /nfs/dbraw/zinc/96/74/33/562967433.db2.gz LWSSPIADDXKRPP-IQMFZBJNSA-N 0 0 444.462 4.323 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2cccnc2)ccc1O ZINC000019137620 568745180 /nfs/dbraw/zinc/74/51/80/568745180.db2.gz YVCABQNMEVDYAO-QHCPKHFHSA-N 0 0 444.487 4.191 50 30 IIEARN CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccco1 ZINC000003352618 568746901 /nfs/dbraw/zinc/74/69/01/568746901.db2.gz UCXNCVGIPYQKTI-UHFFFAOYSA-N 0 0 427.555 4.347 50 30 IIEARN COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000003663787 568753595 /nfs/dbraw/zinc/75/35/95/568753595.db2.gz CXGSSQLNYZTHGZ-LPHATQMZSA-N 0 0 446.463 4.387 50 30 IIEARN COc1cc2[nH]c(Cc3cc(OC)c(OC)cc3Br)c(C#N)c2cc1OC ZINC000001280622 568776363 /nfs/dbraw/zinc/77/63/63/568776363.db2.gz UIMZWOJKHAJGLK-UHFFFAOYSA-N 0 0 431.286 4.427 50 30 IIEARN O=C(NCc1ccccc1)c1nnn(/N=C/c2ccc(Cl)cc2)c1OCc1ccccc1 ZINC000001418399 568791058 /nfs/dbraw/zinc/79/10/58/568791058.db2.gz MTUWRMGFPZPNCH-JVWAILMASA-N 0 0 445.910 4.323 50 30 IIEARN C=CCc1cc(/C=C2\C(=N)N3N=C(Cc4cccs4)SC3=NC2=O)cc(OC)c1O ZINC000008915868 568817681 /nfs/dbraw/zinc/81/76/81/568817681.db2.gz ONCHNNUMFXZIGU-JGKMOTJLSA-N 0 0 438.534 4.053 50 30 IIEARN C=CCn1c(=O)c2c(nc1SCC(=O)Nc1cccc(F)c1)sc1c2CCCC1 ZINC000009463808 568818775 /nfs/dbraw/zinc/81/87/75/568818775.db2.gz UJBOKNOYRWPXPR-UHFFFAOYSA-N 0 0 429.542 4.393 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2ccc(Br)cc2c1=O ZINC000016448550 568829747 /nfs/dbraw/zinc/82/97/47/568829747.db2.gz ZUJVPGKJMVCXKI-UHFFFAOYSA-N 0 0 444.354 4.384 50 30 IIEARN C=CCN1c2ccccc2[C@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCC)C1=O ZINC000016474229 568829787 /nfs/dbraw/zinc/82/97/87/568829787.db2.gz KMKCUWNVPKDIPV-MHZLTWQESA-N 0 0 442.515 4.442 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O ZINC000001077450 568832769 /nfs/dbraw/zinc/83/27/69/568832769.db2.gz HGYJMSPIRBAOOW-UHFFFAOYSA-N 0 0 430.551 4.253 50 30 IIEARN C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000002183019 568834627 /nfs/dbraw/zinc/83/46/27/568834627.db2.gz YLOVSMRXAUTVBM-UHFFFAOYSA-N 0 0 436.599 4.321 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3 ZINC000002393982 568835187 /nfs/dbraw/zinc/83/51/87/568835187.db2.gz KCZGGZMWYFKTEK-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000001009976 568838206 /nfs/dbraw/zinc/83/82/06/568838206.db2.gz HSGKVSFPACJJNL-HSZRJFAPSA-N 0 0 433.508 4.014 50 30 IIEARN C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cc(C2CC2)nc2onc(C)c21 ZINC000028477896 568864602 /nfs/dbraw/zinc/86/46/02/568864602.db2.gz AGWMEMATRROWAD-UHFFFAOYSA-N 0 0 445.928 4.495 50 30 IIEARN CCOc1cc(Cl)c([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000006195726 568877105 /nfs/dbraw/zinc/87/71/05/568877105.db2.gz SFURHBNXDYUKOV-HXUWFJFHSA-N 0 0 439.895 4.489 50 30 IIEARN Cc1c(C#N)c(NC(=O)[C@@H](C)Oc2cccc(C(F)(F)F)c2)sc1C(=O)N(C)C ZINC000016400504 568887776 /nfs/dbraw/zinc/88/77/76/568887776.db2.gz KWEPLMVVRJDMNX-LLVKDONJSA-N 0 0 425.432 4.055 50 30 IIEARN CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)CSc2ccccc2F)c1 ZINC000102783913 568889407 /nfs/dbraw/zinc/88/94/07/568889407.db2.gz DJKSEGKONGYUMD-HIXSDJFHSA-N 0 0 449.573 4.150 50 30 IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCO2)[C@H](c1cccc(O)c1)CC(=O)O3 ZINC000524730745 568904234 /nfs/dbraw/zinc/90/42/34/568904234.db2.gz VXULXAAEOQHFSJ-INLLTYMYSA-N 0 0 428.396 4.178 50 30 biogenic IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1 ZINC000001778886 568906757 /nfs/dbraw/zinc/90/67/57/568906757.db2.gz SFELFWUBRJOXOC-MTJSOVHGSA-N 0 0 445.383 4.217 50 30 IIEARN Cc1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1[N+](=O)[O-] ZINC000001866179 568917099 /nfs/dbraw/zinc/91/70/99/568917099.db2.gz KVJSCCMXVDGMQP-GFCCVEGCSA-N 0 0 426.191 4.036 50 30 IIEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 ZINC000064473619 568930467 /nfs/dbraw/zinc/93/04/67/568930467.db2.gz AAMGXYWTNNCJNG-UHFFFAOYSA-N 0 0 434.927 4.301 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)c3ccc(F)cc3)C2=O)c1 ZINC000036166916 568967699 /nfs/dbraw/zinc/96/76/99/568967699.db2.gz OXCIRQGKNBHOSM-VWLOTQADSA-N 0 0 443.503 4.286 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)CCC ZINC000169680156 568990814 /nfs/dbraw/zinc/99/08/14/568990814.db2.gz IWAGXIKXNNNONH-NZQKXSOJSA-N 0 0 442.625 4.210 50 30 IIEARN Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCN(C)CC4)o3)cccc2c1=O ZINC000036359208 569085645 /nfs/dbraw/zinc/08/56/45/569085645.db2.gz HMSGULZNABQXLS-UHFFFAOYSA-N 0 0 426.476 4.047 50 30 IIEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C#N)c2)N(C)C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000036397952 569100972 /nfs/dbraw/zinc/10/09/72/569100972.db2.gz RYGHNKIRMXFVFO-OAQYLSRUSA-N 0 0 434.452 4.305 50 30 IIEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)C1 ZINC000065315515 569134113 /nfs/dbraw/zinc/13/41/13/569134113.db2.gz OLJVOXNTQAIWIM-LJQANCHMSA-N 0 0 449.555 4.494 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2n[nH]c(-c3cccs3)n2)c1C#N ZINC000010217221 569153240 /nfs/dbraw/zinc/15/32/40/569153240.db2.gz HTRGPSALGSGRRE-UHFFFAOYSA-N 0 0 438.538 4.195 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000016890285 569165313 /nfs/dbraw/zinc/16/53/13/569165313.db2.gz JFDOJBDAQHWTMK-UHFFFAOYSA-N 0 0 439.562 4.425 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)sc2C1 ZINC000002087848 569178417 /nfs/dbraw/zinc/17/84/17/569178417.db2.gz YWULBDUXRWOISC-RYUDHWBXSA-N 0 0 438.578 4.380 50 30 IIEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc(Cl)c(O)c(OC)c3)C(=O)N2C)cc1 ZINC000252606072 569194523 /nfs/dbraw/zinc/19/45/23/569194523.db2.gz GPETYRPKMNMIMC-FCBPJKEOSA-N 0 0 446.912 4.465 50 30 IIEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)SC1=Nc1ccc2c(c1)OCO2 ZINC000252620616 569199328 /nfs/dbraw/zinc/19/93/28/569199328.db2.gz MIAXBLTXDHCHHR-KRWDZBQOSA-N 0 0 431.901 4.049 50 30 IIEARN CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])SC1=Nc1ccc(OC)cc1 ZINC000252622641 569201920 /nfs/dbraw/zinc/20/19/20/569201920.db2.gz NZPSVDAGZKLVSW-IEDMXBAFSA-N 0 0 443.481 4.245 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc(Cl)cc1 ZINC000252643436 569209466 /nfs/dbraw/zinc/20/94/66/569209466.db2.gz ZULLUYWSUIPZKE-INIZCTEOSA-N 0 0 432.889 4.228 50 30 IIEARN CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C)cc1 ZINC000252672040 569210074 /nfs/dbraw/zinc/21/00/74/569210074.db2.gz OZVWCULRBDXUIB-UHFFFAOYSA-N 0 0 439.519 4.069 50 30 IIEARN COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2Cl)c1 ZINC000027527676 569263317 /nfs/dbraw/zinc/26/33/17/569263317.db2.gz AYCFTVUOSGHILC-UHFFFAOYSA-N 0 0 436.851 4.003 50 30 IIEARN N#Cc1ccc(C(=O)Nc2ccc(Br)cc2I)c(F)c1 ZINC000000624271 569284942 /nfs/dbraw/zinc/28/49/42/569284942.db2.gz JDLPDFZWZXFJCE-UHFFFAOYSA-N 0 0 445.029 4.317 50 30 IIEARN COc1cc(C#N)ccc1OC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000008825733 569290986 /nfs/dbraw/zinc/29/09/86/569290986.db2.gz OGKIQFCZVDSPFG-UHFFFAOYSA-N 0 0 449.385 4.316 50 30 IIEARN COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3Cl)N3CCOCC3)o2)cc1 ZINC000027757490 569296605 /nfs/dbraw/zinc/29/66/05/569296605.db2.gz KILAELQJTKFCNL-NRFANRHFSA-N 0 0 438.915 4.361 50 30 IIEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Oc1c(C#N)c(C(F)(F)F)nn1C ZINC000012953432 569305214 /nfs/dbraw/zinc/30/52/14/569305214.db2.gz FDCJCWZIZPJQJL-UHFFFAOYSA-N 0 0 428.729 4.286 50 30 IIEARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000013058414 569308519 /nfs/dbraw/zinc/30/85/19/569308519.db2.gz QYQHXROHZPJBQA-UHFFFAOYSA-N 0 0 425.703 4.027 50 30 IIEARN C[C@@H](Oc1ccccc1C#N)C(=O)OCc1cnn(Cc2ccc(Br)cc2)c1 ZINC000078805966 569319131 /nfs/dbraw/zinc/31/91/31/569319131.db2.gz VBLKQVAIGGAKOD-OAHLLOKOSA-N 0 0 440.297 4.076 50 30 IIEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(OC)cc4)sc3C)cc21 ZINC000019820239 569330044 /nfs/dbraw/zinc/33/00/44/569330044.db2.gz SHXUTMIJAYXOBK-UHFFFAOYSA-N 0 0 435.505 4.291 50 30 IIEARN COC(=O)c1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)cc1 ZINC000020075232 569333807 /nfs/dbraw/zinc/33/38/07/569333807.db2.gz MHPIBHNRRVWOPD-HZHRSRAPSA-N 0 0 425.462 4.000 50 30 IIEARN CCOc1cccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1 ZINC000020102634 569333829 /nfs/dbraw/zinc/33/38/29/569333829.db2.gz AQOCFZQHPSPLCM-UHFFFAOYSA-N 0 0 435.534 4.265 50 30 IIEARN COc1ccc(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)cc1F ZINC000020103097 569333944 /nfs/dbraw/zinc/33/39/44/569333944.db2.gz ZAYZPGBNTXFNKX-UHFFFAOYSA-N 0 0 429.499 4.138 50 30 IIEARN Cc1nc(Cc2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)o2)cs1 ZINC000096402951 569400523 /nfs/dbraw/zinc/40/05/23/569400523.db2.gz JCUARSKGEUJTQB-VCHYOVAHSA-N 0 0 426.567 4.398 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1 ZINC000002487253 569405195 /nfs/dbraw/zinc/40/51/95/569405195.db2.gz USJYASSBLOBEMQ-GDBMZVCRSA-N 0 0 435.343 4.217 50 30 IIEARN CN(C)[C@@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)cc1)c1cccs1 ZINC000027987551 569405290 /nfs/dbraw/zinc/40/52/90/569405290.db2.gz YZQYFXVCZBAJOY-UGKGYDQZSA-N 0 0 448.544 4.335 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 ZINC000002501858 569406052 /nfs/dbraw/zinc/40/60/52/569406052.db2.gz KUOGWNMNCKQSLQ-IBGZPJMESA-N 0 0 433.489 4.194 50 30 IIEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(-c2ccccc2Br)n1 ZINC000002628169 569411909 /nfs/dbraw/zinc/41/19/09/569411909.db2.gz ZZQNALMAASXNSU-UHFFFAOYSA-N 0 0 448.733 4.490 50 30 IIEARN C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2cc(C)cc(C)c2)C1=O ZINC000003044119 569438572 /nfs/dbraw/zinc/43/85/72/569438572.db2.gz DKJQPRJOLKGGJS-NKFKGCMQSA-N 0 0 443.370 4.289 50 30 IIEARN CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2ccccc2c1=O ZINC000003221406 569442053 /nfs/dbraw/zinc/44/20/53/569442053.db2.gz ULODEYOYIWMXEP-UHFFFAOYSA-N 0 0 426.929 4.308 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 ZINC000003224311 569442060 /nfs/dbraw/zinc/44/20/60/569442060.db2.gz YQMJYBWQXBHWSP-UHFFFAOYSA-N 0 0 439.320 4.366 50 30 IIEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003273661 569443656 /nfs/dbraw/zinc/44/36/56/569443656.db2.gz LDCLYRVYZVSKJP-HNNXBMFYSA-N 0 0 431.627 4.119 50 30 IIEARN CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C#N)c1 ZINC000003379017 569448759 /nfs/dbraw/zinc/44/87/59/569448759.db2.gz BVHTYQLQLNOZFR-UHFFFAOYSA-N 0 0 425.897 4.289 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217638249 569450689 /nfs/dbraw/zinc/45/06/89/569450689.db2.gz ZEHCVADQWGQOHF-DSDJNCIMSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(O)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217638158 569450730 /nfs/dbraw/zinc/45/07/30/569450730.db2.gz ZEHCVADQWGQOHF-JGVLGKFESA-N 0 0 444.439 4.467 50 30 biogenic IIEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@@H](c1coc2ccccc2c1=O)CC(=O)O3 ZINC000218091035 569456253 /nfs/dbraw/zinc/45/62/53/569456253.db2.gz AINWALIFTSNMRP-HQOKVJKCSA-N 0 0 437.407 4.245 50 30 biogenic IIEARN COc1ccc2c(ccn2CCCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 ZINC000218507507 569458303 /nfs/dbraw/zinc/45/83/03/569458303.db2.gz RNDSLNPATBZIMY-UHFFFAOYSA-N 0 0 444.560 4.376 50 30 IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 ZINC000008663927 569469968 /nfs/dbraw/zinc/46/99/68/569469968.db2.gz IFFZGUMIJMPTOI-BAOKRACBSA-N 0 0 436.306 4.178 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)oc2c1C ZINC000008792095 569476322 /nfs/dbraw/zinc/47/63/22/569476322.db2.gz DXXCHZPVUBCRQZ-UHFFFAOYSA-N 0 0 446.547 4.256 50 30 biogenic IIEARN C=CCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 ZINC000008835978 569477968 /nfs/dbraw/zinc/47/79/68/569477968.db2.gz VJEAQULOHNOOEV-UHFFFAOYSA-N 0 0 433.320 4.492 50 30 IIEARN C=CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOCC)c1 ZINC000008845290 569478733 /nfs/dbraw/zinc/47/87/33/569478733.db2.gz BFYQFPBUMQEABN-XMMPIXPASA-N 0 0 433.508 4.319 50 30 IIEARN C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1 ZINC000008845432 569478799 /nfs/dbraw/zinc/47/87/99/569478799.db2.gz DZKIRABXOOFVAA-VWLOTQADSA-N 0 0 438.487 4.488 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(OC)cc3)c(=O)oc2c1C ZINC000008877437 569481180 /nfs/dbraw/zinc/48/11/80/569481180.db2.gz DUUULMLXQQDDBW-UHFFFAOYSA-N 0 0 435.520 4.275 50 30 biogenic IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2ccccc2C(F)(F)F)c1C#N ZINC000008877166 569481220 /nfs/dbraw/zinc/48/12/20/569481220.db2.gz JXRCTKSVMHORJY-UHFFFAOYSA-N 0 0 445.397 4.432 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008895352 569483804 /nfs/dbraw/zinc/48/38/04/569483804.db2.gz LKWXFPIQWLAPAX-JOCHJYFZSA-N 0 0 446.459 4.339 50 30 IIEARN COc1cc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc(OC)c1OC ZINC000008917895 569486148 /nfs/dbraw/zinc/48/61/48/569486148.db2.gz CNWWXDRMFDTRQE-NVMNQCDNSA-N 0 0 442.464 4.049 50 30 biogenic IIEARN COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 ZINC000009159413 569508590 /nfs/dbraw/zinc/50/85/90/569508590.db2.gz LSGZBRFLYHCHTI-DSITVLBTSA-N 0 0 447.498 4.224 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000009178190 569509793 /nfs/dbraw/zinc/50/97/93/569509793.db2.gz HCCLKBMUAMCORX-QGZVFWFLSA-N 0 0 442.518 4.319 50 30 IIEARN C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009184768 569510030 /nfs/dbraw/zinc/51/00/30/569510030.db2.gz WNBKTNMVIJMDJF-QHCPKHFHSA-N 0 0 449.507 4.156 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4cccc(C)c4C)nc3c2[C@@H]1c1ccco1 ZINC000009216117 569512114 /nfs/dbraw/zinc/51/21/14/569512114.db2.gz HBYBGCVUTYGXHU-OAQYLSRUSA-N 0 0 430.464 4.300 50 30 IIEARN Cc1cccc(OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)c1C ZINC000009252969 569516109 /nfs/dbraw/zinc/51/61/09/569516109.db2.gz FZERYFPKWPLMHG-JOCHJYFZSA-N 0 0 442.475 4.445 50 30 IIEARN C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1cccc(C#N)c1 ZINC000009256018 569516717 /nfs/dbraw/zinc/51/67/17/569516717.db2.gz NLYNHNNWAFGVGP-NSHDSACASA-N 0 0 429.299 4.490 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009263506 569517138 /nfs/dbraw/zinc/51/71/38/569517138.db2.gz DTJUEMOWJAYVBL-LBPRGKRZSA-N 0 0 441.538 4.462 50 30 IIEARN CCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O ZINC000009272217 569517893 /nfs/dbraw/zinc/51/78/93/569517893.db2.gz WQJSKPSPXDJVHT-FDJFIASXSA-N 0 0 426.498 4.238 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@H]3c4ccccc4C=NN32)cc1 ZINC000009331749 569523129 /nfs/dbraw/zinc/52/31/29/569523129.db2.gz CTNZWWMOANDXMJ-KYPHJKQUSA-N 0 0 432.483 4.468 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccco3)ccc2O1 ZINC000009354178 569525020 /nfs/dbraw/zinc/52/50/20/569525020.db2.gz SRYGCURNQLJXEM-QMHKHESXSA-N 0 0 429.472 4.424 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000009356754 569525484 /nfs/dbraw/zinc/52/54/84/569525484.db2.gz DWVNYABWVQBECP-ICSRJNTNSA-N 0 0 427.884 4.106 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009360418 569525765 /nfs/dbraw/zinc/52/57/65/569525765.db2.gz PGSNFBLEMUBNHV-HSZRJFAPSA-N 0 0 442.471 4.131 50 30 IIEARN Cc1cc(OS(=O)(=O)c2ccc(Cl)cc2)cc2c1C(=O)/C(=C/c1ccncc1)O2 ZINC000009410641 569531399 /nfs/dbraw/zinc/53/13/99/569531399.db2.gz PQIFIOMIDFSHIQ-ODLFYWEKSA-N 0 0 427.865 4.427 50 30 IIEARN Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 ZINC000009421031 569532709 /nfs/dbraw/zinc/53/27/09/569532709.db2.gz PNTJOKZRROCCSH-PGGKNCGUSA-N 0 0 437.916 4.346 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccnc3)CO4)C2=O)c1OC ZINC000009423241 569532929 /nfs/dbraw/zinc/53/29/29/569532929.db2.gz SQCQCKAEQNSLIS-JJFYIABZSA-N 0 0 430.460 4.067 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000009424796 569533113 /nfs/dbraw/zinc/53/31/13/569533113.db2.gz LHELJTPCZSRQPZ-XMMPIXPASA-N 0 0 441.483 4.279 50 30 IIEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C)cc2)s1 ZINC000009446535 569535894 /nfs/dbraw/zinc/53/58/94/569535894.db2.gz YJJWTEMKLFVUAO-RNODOKPDSA-N 0 0 447.516 4.261 50 30 IIEARN C=CCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc21 ZINC000009463713 569537497 /nfs/dbraw/zinc/53/74/97/569537497.db2.gz BNXJUCLPXRXHBA-RWPZCVJISA-N 0 0 426.524 4.262 50 30 IIEARN COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1ccc(C#N)cc1 ZINC000009539461 569545693 /nfs/dbraw/zinc/54/56/93/569545693.db2.gz CSITZUHRIXJUSX-UHFFFAOYSA-N 0 0 441.896 4.273 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cccc3CC)s2)cc1 ZINC000009599646 569551328 /nfs/dbraw/zinc/55/13/28/569551328.db2.gz YEJMJGPAYQTXOT-UHFFFAOYSA-N 0 0 441.578 4.474 50 30 IIEARN CCOc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1 ZINC000009664421 569557389 /nfs/dbraw/zinc/55/73/89/569557389.db2.gz DCSUIVWSZFEDTA-UHFFFAOYSA-N 0 0 433.489 4.292 50 30 IIEARN COc1ccc(CCn2c(SCC#N)nc3c4ccccc4sc3c2=O)cc1OC ZINC000009664848 569557464 /nfs/dbraw/zinc/55/74/64/569557464.db2.gz CDRGZAZFOZKDNY-UHFFFAOYSA-N 0 0 437.546 4.487 50 30 IIEARN Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCN(c2ncccc2C#N)CC1 ZINC000070929406 569563640 /nfs/dbraw/zinc/56/36/40/569563640.db2.gz JZRNGEIKNFPQGI-UHFFFAOYSA-N 0 0 435.915 4.217 50 30 IIEARN C=CCn1c(C)cc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)c1C ZINC000009960608 569575445 /nfs/dbraw/zinc/57/54/45/569575445.db2.gz XQPKYZCTMQKUHL-UHFFFAOYSA-N 0 0 435.553 4.163 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000010013564 569577073 /nfs/dbraw/zinc/57/70/73/569577073.db2.gz WRXHMFTVGQGPPJ-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN Cc1ccnc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3C#N)nc3ccccc3c2=O)c1 ZINC000010349693 569581457 /nfs/dbraw/zinc/58/14/57/569581457.db2.gz YRMUWFTVOSRFJG-INIZCTEOSA-N 0 0 441.516 4.080 50 30 IIEARN Cc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(-c3ccccc3)c(=O)c2c1C ZINC000002622464 120709690 /nfs/dbraw/zinc/70/96/90/120709690.db2.gz SBWTUDFFMYUIAT-QFIPXVFZSA-N 0 0 440.594 4.211 50 30 IIEARN Cc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C ZINC000012803809 121307961 /nfs/dbraw/zinc/30/79/61/121307961.db2.gz LMXINFFLTUZLOQ-OAQYLSRUSA-N 0 0 432.615 4.337 50 30 IIEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C1CC1 ZINC000036304830 518303257 /nfs/dbraw/zinc/30/32/57/518303257.db2.gz DGLALZAVYLEFAH-DEOSSOPVSA-N 0 0 445.563 4.257 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1 ZINC000006029514 518450304 /nfs/dbraw/zinc/45/03/04/518450304.db2.gz UOQFMSFQACWONY-XKZIYDEJSA-N 0 0 433.942 4.356 50 30 IIEARN C/C=C/c1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(CCCCCCC)C2=O)c(OC)c1 ZINC000100701194 518554063 /nfs/dbraw/zinc/55/40/63/518554063.db2.gz FOUYHDCEJPKKRK-XYQCCDKSSA-N 0 0 432.561 4.139 50 30 IIEARN C=C(C)Cn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CCCC3 ZINC000008704581 518639476 /nfs/dbraw/zinc/63/94/76/518639476.db2.gz ITNOQMOXCGNVSS-UHFFFAOYSA-N 0 0 431.627 4.454 50 30 IIEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 ZINC000012205139 518688677 /nfs/dbraw/zinc/68/86/77/518688677.db2.gz JAPQEFGPMHQVDO-IBVKSMDESA-N 0 0 434.580 4.199 50 30 IIEARN C=CCN(C(=O)Cn1cnc2sc(C)c(C)c2c1=O)c1nc(-c2ccccc2)cs1 ZINC000013006901 518736093 /nfs/dbraw/zinc/73/60/93/518736093.db2.gz WYFKOGZARISGEK-UHFFFAOYSA-N 0 0 436.562 4.418 50 30 IIEARN C=CCN(CC=C)C(=O)c1c(=O)cc(C)n(Cc2ccccn2)c1CCc1ccccc1 ZINC000012243050 518766859 /nfs/dbraw/zinc/76/68/59/518766859.db2.gz GMNVRPWSIQNQMS-UHFFFAOYSA-N 0 0 427.548 4.199 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)CC ZINC000040450266 518817508 /nfs/dbraw/zinc/81/75/08/518817508.db2.gz WQEXXBFXEJMXDK-UHFFFAOYSA-N 0 0 449.370 4.130 50 30 IIEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1 ZINC000003284552 518822823 /nfs/dbraw/zinc/82/28/23/518822823.db2.gz DKBULHSVQQUYIK-UHFFFAOYSA-N 0 0 448.500 4.167 50 30 IIEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21 ZINC000020738198 518848734 /nfs/dbraw/zinc/84/87/34/518848734.db2.gz LHBQHRKLQFUKOS-JOCHJYFZSA-N 0 0 449.308 4.445 50 30 IIEARN C=CCN1c2ccc(NS(=O)(=O)Cc3cccc(Cl)c3)cc2OCC(C)(C)C1=O ZINC000009167304 518876144 /nfs/dbraw/zinc/87/61/44/518876144.db2.gz XWVWVPAIJCRNEK-UHFFFAOYSA-N 0 0 434.945 4.220 50 30 IIEARN C=CCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 ZINC000013304867 518881141 /nfs/dbraw/zinc/88/11/41/518881141.db2.gz SSUMFTRVNLDPDR-QNGOZBTKSA-N 0 0 431.448 4.236 50 30 IIEARN C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000049574887 518941907 /nfs/dbraw/zinc/94/19/07/518941907.db2.gz WCIMRGACESMXNX-HXUWFJFHSA-N 0 0 441.531 4.247 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(Br)cc1 ZINC000002487248 518968873 /nfs/dbraw/zinc/96/88/73/518968873.db2.gz USJYASSBLOBEMQ-HOCLYGCPSA-N 0 0 435.343 4.217 50 30 IIEARN C=CCSc1nnc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)s1 ZINC000012614869 519089449 /nfs/dbraw/zinc/08/94/49/519089449.db2.gz GKRFIABSIFMNAF-IIFATDLDSA-N 0 0 434.631 4.112 50 30 IIEARN C=CCc1cc(C(=O)N(C)Cc2cc(Br)ccc2OC)cc(OC)c1OC ZINC000021913210 519125825 /nfs/dbraw/zinc/12/58/25/519125825.db2.gz JPGBXLLNSACMQD-UHFFFAOYSA-N 0 0 434.330 4.476 50 30 IIEARN C=CCn1c(COc2ccccc2F)nnc1SCCCn1c(=O)[nH]c2ccccc21 ZINC000025435375 519190951 /nfs/dbraw/zinc/19/09/51/519190951.db2.gz DNNQXQZIZDMOKJ-UHFFFAOYSA-N 0 0 439.516 4.008 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nc3c(cc(C)cc3C)s2)nnc1-c1ccncc1 ZINC000012972679 519227353 /nfs/dbraw/zinc/22/73/53/519227353.db2.gz QJEALLPEECSYAV-UHFFFAOYSA-N 0 0 436.566 4.483 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(CC)cc2)c1C ZINC000021807191 519270097 /nfs/dbraw/zinc/27/00/97/519270097.db2.gz CBZBHGKIZUYZER-UHFFFAOYSA-N 0 0 441.535 4.186 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cc(C)cc(C)c2)c1C ZINC000021807275 519270500 /nfs/dbraw/zinc/27/05/00/519270500.db2.gz VOQLWUSFSOTTAO-UHFFFAOYSA-N 0 0 441.535 4.241 50 30 IIEARN CC(=O)C(N=Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000025693721 519354197 /nfs/dbraw/zinc/35/41/97/519354197.db2.gz COAGJYUNZXQKME-NJNXFGOHSA-N 0 0 447.407 4.166 50 30 IIEARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000009009968 519758896 /nfs/dbraw/zinc/75/88/96/519758896.db2.gz NCSMTRKYTGZXKW-DSITVLBTSA-N 0 0 449.466 4.489 50 30 IIEARN CCCCCCCCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1 ZINC000098000452 520040123 /nfs/dbraw/zinc/04/01/23/520040123.db2.gz XLYHLNVORVAILU-XZOQPEGZSA-N 0 0 447.597 4.279 50 30 IIEARN CCCCCCCCOc1ccc([C@H](CC(N)=O)C2C(=O)NC=C(C(=O)OC)C2=O)cc1 ZINC000253623734 520045404 /nfs/dbraw/zinc/04/54/04/520045404.db2.gz JCBLWVGNGFDUMR-SFHVURJKSA-N 0 0 444.528 4.026 50 30 biogenic IIEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21 ZINC000002253056 520220114 /nfs/dbraw/zinc/22/01/14/520220114.db2.gz BVDOJWRALRNHHK-LQKURTRISA-N 0 0 443.555 4.035 50 30 IIEARN CC1(C)CC(=O)C=C(C(=O)N2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)O1 ZINC000011712338 520272930 /nfs/dbraw/zinc/27/29/30/520272930.db2.gz IPORQXYMDADIBE-UHFFFAOYSA-N 0 0 436.911 4.088 50 30 IIEARN CCOC(=O)/C(C(N)=O)=C1/OC(C(C)(C)C)=C/C1=N\N=C(c1ccccc1)c1ccccc1 ZINC000102781890 520397808 /nfs/dbraw/zinc/39/78/08/520397808.db2.gz IKEYTIVXEFJEHA-KDMZNUSSSA-N 0 0 445.519 4.143 50 30 IIEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020610771 520418923 /nfs/dbraw/zinc/41/89/23/520418923.db2.gz PMSVRLKPJXULKA-ODLFYWEKSA-N 0 0 427.497 4.266 50 30 biogenic IIEARN CCCOc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc1 ZINC000009559989 520423199 /nfs/dbraw/zinc/42/31/99/520423199.db2.gz JAKIEAKVFRAYLL-UTKZUKDTSA-N 0 0 435.520 4.497 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036257797 520533043 /nfs/dbraw/zinc/53/30/43/520533043.db2.gz XWGJXHTZDRJUOB-GZTJUZNOSA-N 0 0 445.468 4.092 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000036258010 520538660 /nfs/dbraw/zinc/53/86/60/520538660.db2.gz KGTCNTXLZFGPAQ-GZTJUZNOSA-N 0 0 445.468 4.092 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000036258019 520541019 /nfs/dbraw/zinc/54/10/19/520541019.db2.gz ZTXRPEWJKZBNOK-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(C)c3)NC2=O)ccc1OCC(=O)OC ZINC000009907466 520625797 /nfs/dbraw/zinc/62/57/97/520625797.db2.gz WUWDVKCLEICAOK-UDWIEESQSA-N 0 0 440.521 4.146 50 30 IIEARN CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccc(C#N)cc2)c1 ZINC000033265091 520687694 /nfs/dbraw/zinc/68/76/94/520687694.db2.gz NMZLDUDEUBFELN-UHFFFAOYSA-N 0 0 433.537 4.005 50 30 IIEARN CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 ZINC000000674939 520817221 /nfs/dbraw/zinc/81/72/21/520817221.db2.gz ADMWRHDPTUOLJV-HXUWFJFHSA-N 0 0 427.884 4.366 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(F)cc2)cc1C ZINC000102706562 520852699 /nfs/dbraw/zinc/85/26/99/520852699.db2.gz DZJPSBAGZAKEKM-MOBKVPTQSA-N 0 0 441.499 4.381 50 30 IIEARN CCC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)N(Cc2ccc(OC)cc2)C1=O ZINC000013598441 521256406 /nfs/dbraw/zinc/25/64/06/521256406.db2.gz OUSRUVHNFBYOMD-ONRUDAJHSA-N 0 0 441.553 4.347 50 30 IIEARN CCOC(=O)c1c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(C#N)cn1C ZINC000024979355 521410934 /nfs/dbraw/zinc/41/09/34/521410934.db2.gz VEAKJGNJTNKLLO-UHFFFAOYSA-N 0 0 439.475 4.178 50 30 IIEARN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000096319926 521463695 /nfs/dbraw/zinc/46/36/95/521463695.db2.gz VBNCTIQQMQJBPW-JOGXUEJDSA-N 0 0 445.928 4.107 50 30 IIEARN CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000020486690 521501776 /nfs/dbraw/zinc/50/17/76/521501776.db2.gz OWOFVTLLILLWAL-UHFFFAOYSA-N 0 0 436.946 4.351 50 30 IIEARN CCOC(=O)c1oc2cc(OCC#N)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000002437043 521607833 /nfs/dbraw/zinc/60/78/33/521607833.db2.gz UPYRHDMHMDMEOK-UHFFFAOYSA-N 0 0 428.238 4.302 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccccc2C)Nc2ccc3c(c2)OCCO3)c(C)n1 ZINC000032973102 521650912 /nfs/dbraw/zinc/65/09/12/521650912.db2.gz LBZSKUQGOYIVMB-UHFFFAOYSA-N 0 0 447.539 4.079 50 30 IIEARN COC(=O)c1cc(/N=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C[C@@H]4C)cc(C(=O)OC)c1 ZINC000008770971 521796419 /nfs/dbraw/zinc/79/64/19/521796419.db2.gz WFCIWQVDZLELGD-ORFBBTHRSA-N 0 0 434.492 4.321 50 30 IIEARN COc1cc(/C=C(/Cl)c2nnc(C(=O)Nc3ccccc3)s2)ccc1OCC#N ZINC000058378518 521923176 /nfs/dbraw/zinc/92/31/76/521923176.db2.gz UQUUPYLKBAFUFQ-RVDMUPIBSA-N 0 0 426.885 4.438 50 30 IIEARN COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2NC(C)=O)ccc1OCC#N ZINC000057991255 521932679 /nfs/dbraw/zinc/93/26/79/521932679.db2.gz IVWOFEDWEZEFIB-XBXARRHUSA-N 0 0 433.386 4.227 50 30 IIEARN COc1cc(/C=C2/Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3C)C2=O)cc(OC)c1OC ZINC000037857669 521952331 /nfs/dbraw/zinc/95/23/31/521952331.db2.gz UAOOACARZZJCKB-PZUDMAOCSA-N 0 0 439.508 4.409 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)cc(OC)c1OC ZINC000020624495 521969650 /nfs/dbraw/zinc/96/96/50/521969650.db2.gz PRHVTGINQACFIQ-RKQRPNFGSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN CN(CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Cc1ccc2c(c1)OCCO2 ZINC000022240963 522406227 /nfs/dbraw/zinc/40/62/27/522406227.db2.gz RWWVBFZQWBZNIX-UHFFFAOYSA-N 0 0 440.481 4.210 50 30 IIEARN CC[C@@H](C)c1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1 ZINC000013137908 522426779 /nfs/dbraw/zinc/42/67/79/522426779.db2.gz XKQWKMZMUUAXNA-QGZVFWFLSA-N 0 0 434.565 4.363 50 30 IIEARN CC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000012418427 522827872 /nfs/dbraw/zinc/82/78/72/522827872.db2.gz XCSXWRSUXAHIPO-PEKVBPLLSA-N 0 0 439.493 4.380 50 30 IIEARN COc1cc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321947 522931402 /nfs/dbraw/zinc/93/14/02/522931402.db2.gz WWCQCVKKSOVESX-XCLFUZPHSA-N 0 0 438.871 4.417 50 30 IIEARN COCCC/N=C(\c1ccco1)n1c(=S)nc(-c2ccco2)n(CCCOC)c1=S ZINC000012466591 522997899 /nfs/dbraw/zinc/99/78/99/522997899.db2.gz XOOOKIQJHDINBQ-HEHNFIMWSA-N 0 0 448.570 4.364 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000018197197 523047905 /nfs/dbraw/zinc/04/79/05/523047905.db2.gz KDTYWGRLDHVTMP-QFIPXVFZSA-N 0 0 425.481 4.294 50 30 IIEARN COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NC1(C#N)CCCCC1)CC2 ZINC000035414373 523051692 /nfs/dbraw/zinc/05/16/92/523051692.db2.gz SUCYWUHVSAARIF-HSZRJFAPSA-N 0 0 439.581 4.055 50 30 IIEARN COc1ccc(-n2c(SC[C@H](C#N)CCC#N)nc3sc4c(c3c2=O)CCC4)cc1 ZINC000012780823 523322651 /nfs/dbraw/zinc/32/26/51/523322651.db2.gz LLSXLLSSUHKXFP-AWEZNQCLSA-N 0 0 436.562 4.480 50 30 IIEARN CCc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C)o3)cc2)cc1 ZINC000017094488 524011134 /nfs/dbraw/zinc/01/11/34/524011134.db2.gz GRANEOUTFPDILG-JLPGSUDCSA-N 0 0 425.510 4.105 50 30 IIEARN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000027532656 524168922 /nfs/dbraw/zinc/16/89/22/524168922.db2.gz SBIJMELSBZUWAB-QFIPXVFZSA-N 0 0 433.508 4.014 50 30 IIEARN COc1ccccc1N1CCN(/N=C/c2ccc(OCc3ccccc3)c(OC)c2)CC1 ZINC000009272398 524543993 /nfs/dbraw/zinc/54/39/93/524543993.db2.gz HIQXNPAJPNZQML-ZXVVBBHZSA-N 0 0 431.536 4.439 50 30 IIEARN Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCCN2CCOCC2)cc1 ZINC000020463801 524692368 /nfs/dbraw/zinc/69/23/68/524692368.db2.gz MDFAKMKYFNNXNO-UHFFFAOYSA-N 0 0 439.563 4.311 50 30 IIEARN COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC#Cc2ccccc2)c1 ZINC000012776989 524795925 /nfs/dbraw/zinc/79/59/25/524795925.db2.gz IKXYQWNTWHEEFS-UHFFFAOYSA-N 0 0 437.499 4.338 50 30 IIEARN COc1ccc(OCc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccccc2)cc1 ZINC000013572805 524976986 /nfs/dbraw/zinc/97/69/86/524976986.db2.gz BYYMGWFOLDGZSI-QFIPXVFZSA-N 0 0 442.475 4.099 50 30 IIEARN Cc1cc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)n2c3ccccc3nc2c1C#N ZINC000022881944 525068864 /nfs/dbraw/zinc/06/88/64/525068864.db2.gz GJRXFHMUDSRFDG-GOSISDBHSA-N 0 0 425.540 4.370 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1Br ZINC000019535725 525217100 /nfs/dbraw/zinc/21/71/00/525217100.db2.gz CWJNXRDGNUXNTM-LJQANCHMSA-N 0 0 434.330 4.377 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000100129467 525396894 /nfs/dbraw/zinc/39/68/94/525396894.db2.gz IRJLYZFJOYIBJV-CRAIPNDOSA-N 0 0 438.911 4.132 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc(O)cc3)CC(=O)O4)C2=O)c1OC ZINC000217973533 525768181 /nfs/dbraw/zinc/76/81/81/525768181.db2.gz JJVLXXNUYDXEAM-UZQMFHLOSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c2ncn(-c2ccccc2)c3=O)cc1 ZINC000002401077 525965986 /nfs/dbraw/zinc/96/59/86/525965986.db2.gz LAVGFDZZGXLNTB-RWPZCVJISA-N 0 0 430.471 4.474 50 30 IIEARN N#CC1(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CCCCC1 ZINC000013125891 526436914 /nfs/dbraw/zinc/43/69/14/526436914.db2.gz SCJOASPSIQXRGD-UHFFFAOYSA-N 0 0 446.429 4.343 50 30 IIEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCCCCC1 ZINC000012421211 526784821 /nfs/dbraw/zinc/78/48/21/526784821.db2.gz OOAMXESTCXVJFC-UHFFFAOYSA-N 0 0 428.558 4.158 50 30 IIEARN O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1ccccc1 ZINC000020575804 527139553 /nfs/dbraw/zinc/13/95/53/527139553.db2.gz VZWVEZFZBIFEKS-UYRXBGFRSA-N 0 0 428.510 4.051 50 30 IIEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002397839 527429627 /nfs/dbraw/zinc/42/96/27/527429627.db2.gz VOUPFTRWQNOGJB-UVHMKAGCSA-N 0 0 441.882 4.350 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000000654785 555524470 /nfs/dbraw/zinc/52/44/70/555524470.db2.gz YGNOJRMKOAFKAX-SFHVURJKSA-N 0 0 425.868 4.099 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Br)c2)o1 ZINC000000702725 555543623 /nfs/dbraw/zinc/54/36/23/555543623.db2.gz QJVMWKNIKZMCEU-YJBOKZPZSA-N 0 0 446.297 4.108 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000000702760 555543638 /nfs/dbraw/zinc/54/36/38/555543638.db2.gz TUJOARYVVRFCBJ-TZIWHRDSSA-N 0 0 441.911 4.496 50 30 IIEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000000714665 555548198 /nfs/dbraw/zinc/54/81/98/555548198.db2.gz HNADUCGLXOESSS-IBGZPJMESA-N 0 0 426.875 4.433 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@@H]3c2ccccn2)cc1 ZINC000000848071 555569852 /nfs/dbraw/zinc/56/98/52/555569852.db2.gz LMVYDSZGXJTDGF-BVZFJXPGSA-N 0 0 432.520 4.403 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccn2)cc1 ZINC000000848068 555570012 /nfs/dbraw/zinc/57/00/12/555570012.db2.gz LMVYDSZGXJTDGF-IQGLISFBSA-N 0 0 432.520 4.403 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000001063984 555617233 /nfs/dbraw/zinc/61/72/33/555617233.db2.gz OYGGDVYCWBXYPR-MZNJEOGPSA-N 0 0 433.504 4.238 50 30 IIEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001128576 555642768 /nfs/dbraw/zinc/64/27/68/555642768.db2.gz OGRSVWMXRBDVLI-HXUWFJFHSA-N 0 0 429.904 4.229 50 30 IIEARN COc1cc(/C=N/N=C2/NC(=O)[C@H](Cc3ccccc3)S2)ccc1OCc1ccccc1 ZINC000001139754 555649536 /nfs/dbraw/zinc/64/95/36/555649536.db2.gz HEEWFPYBZZIYFD-LRULAXNGSA-N 0 0 445.544 4.438 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000001198832 555677887 /nfs/dbraw/zinc/67/78/87/555677887.db2.gz HZZPTSVJNKWOJA-QHCPKHFHSA-N 0 0 429.472 4.482 50 30 IIEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(Br)cc1 ZINC000010537183 555693742 /nfs/dbraw/zinc/69/37/42/555693742.db2.gz XFSSPPHPUAKWST-UHFFFAOYSA-N 0 0 448.342 4.184 50 30 IIEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2)cc1OC ZINC000001413342 555694592 /nfs/dbraw/zinc/69/45/92/555694592.db2.gz QFYFCVIBPONZHL-JOCHJYFZSA-N 0 0 433.460 4.118 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001438565 555697129 /nfs/dbraw/zinc/69/71/29/555697129.db2.gz WISJLPWXSFFVDK-HJPURHCSSA-N 0 0 448.475 4.138 50 30 IIEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)c1 ZINC000002374133 555773696 /nfs/dbraw/zinc/77/36/96/555773696.db2.gz CNXISSQPZUSCSE-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN COc1ccc(/C=C2/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)cc1OC ZINC000002431296 555778348 /nfs/dbraw/zinc/77/83/48/555778348.db2.gz PNBCGFWIJYVHOD-LPYMAVHISA-N 0 0 438.457 4.088 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002775766 555817831 /nfs/dbraw/zinc/81/78/31/555817831.db2.gz YAMIDXQFLFQBPD-NRFANRHFSA-N 0 0 442.512 4.169 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccs1 ZINC000002806037 555826682 /nfs/dbraw/zinc/82/66/82/555826682.db2.gz VOTXLMNWDPEISZ-QKKBWIMNSA-N 0 0 429.563 4.361 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000004032167 555953820 /nfs/dbraw/zinc/95/38/20/555953820.db2.gz SDPHSQLEJSFFSP-QFIPXVFZSA-N 0 0 425.525 4.427 50 30 IIEARN CCCOc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067869 555957771 /nfs/dbraw/zinc/95/77/71/555957771.db2.gz AZYRPOQLZNAYNG-SBUREZEXSA-N 0 0 425.525 4.166 50 30 IIEARN CCCOc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067871 555957780 /nfs/dbraw/zinc/95/77/80/555957780.db2.gz AZYRPOQLZNAYNG-HXOBKFHXSA-N 0 0 425.525 4.166 50 30 IIEARN O=c1c(/C=N/c2cccc([N+](=O)[O-])c2)c(Nc2cccc([N+](=O)[O-])c2)nc2ccccn12 ZINC000006475538 556090763 /nfs/dbraw/zinc/09/07/63/556090763.db2.gz BXGHGPGCXRSLGA-LPYMAVHISA-N 0 0 430.380 4.005 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc(C)c(C)c2c1=O ZINC000002679507 556118800 /nfs/dbraw/zinc/11/88/00/556118800.db2.gz ZEIAJGNYLLZFKO-UHFFFAOYSA-N 0 0 445.610 4.301 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCOC)c1 ZINC000008384159 556160081 /nfs/dbraw/zinc/16/00/81/556160081.db2.gz COMDFXGKMAHJFM-OAQYLSRUSA-N 0 0 425.456 4.005 50 30 IIEARN CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(/C=N/O)c4ccccc4C3c3ccccc32)cc1 ZINC000008427657 556169888 /nfs/dbraw/zinc/16/98/88/556169888.db2.gz BLFGYNNFNVQHRM-JWWWYMHVSA-N 0 0 438.483 4.096 50 30 IIEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3cccc(C(F)(F)F)c3)o2)cc1 ZINC000008455999 556185818 /nfs/dbraw/zinc/18/58/18/556185818.db2.gz FTXKJHZVBXMNGB-MSXFZWOLSA-N 0 0 438.427 4.498 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000009007662 556239830 /nfs/dbraw/zinc/23/98/30/556239830.db2.gz PVWOQLZBQYTQIM-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(O)cc3)ccc2O1 ZINC000009311861 556280435 /nfs/dbraw/zinc/28/04/35/556280435.db2.gz VWHGEWTZRIWNMX-VOIUYBSRSA-N 0 0 441.483 4.494 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000009311860 556280472 /nfs/dbraw/zinc/28/04/72/556280472.db2.gz VWHGEWTZRIWNMX-FYSMJZIKSA-N 0 0 441.483 4.494 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1OC ZINC000009329128 556282595 /nfs/dbraw/zinc/28/25/95/556282595.db2.gz HRRFMAVIZPYBEG-JOCHJYFZSA-N 0 0 439.508 4.097 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000009380432 556287042 /nfs/dbraw/zinc/28/70/42/556287042.db2.gz JMLTXZGQPWDMRG-HXUWFJFHSA-N 0 0 427.884 4.130 50 30 IIEARN COc1ccccc1/C=N/N1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000013757010 556300769 /nfs/dbraw/zinc/30/07/69/556300769.db2.gz RCCNQVRRRBCYSX-VYVDHXHBSA-N 0 0 430.555 4.391 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)ccc1O ZINC000009600753 556302012 /nfs/dbraw/zinc/30/20/12/556302012.db2.gz YONKKIDANWWMTE-HOYKHHGWSA-N 0 0 433.504 4.326 50 30 IIEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009851604 556314316 /nfs/dbraw/zinc/31/43/16/556314316.db2.gz JKOKNNQTBNRNIL-JOGXUEJDSA-N 0 0 445.928 4.107 50 30 IIEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000013843729 556318215 /nfs/dbraw/zinc/31/82/15/556318215.db2.gz ZBYGCJONFMSQRV-GTFONSFASA-N 0 0 449.985 4.087 50 30 IIEARN CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000032778484 556351518 /nfs/dbraw/zinc/35/15/18/556351518.db2.gz JXHQCRNPEXUAFF-HKBQPEDESA-N 0 0 441.553 4.015 50 30 IIEARN O=C(/C=C/c1ccccc1F)c1cc(Br)ccc1OC(=O)N1CCOCC1 ZINC000011867665 556368642 /nfs/dbraw/zinc/36/86/42/556368642.db2.gz SXIYQBREYRUJSY-FNORWQNLSA-N 0 0 434.261 4.315 50 30 IIEARN Cc1cccc([C@@H]2C(=O)[C@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C ZINC000032641661 556411986 /nfs/dbraw/zinc/41/19/86/556411986.db2.gz YEECGHCGMDONKV-MOXGXCLJSA-N 0 0 443.348 4.317 50 30 IIEARN COc1ccccc1N1CCN(/N=C\c2ccc(OCc3ccccc3)c(OC)c2)CC1 ZINC000031841354 556526750 /nfs/dbraw/zinc/52/67/50/556526750.db2.gz HIQXNPAJPNZQML-DIBXZPPDSA-N 0 0 431.536 4.439 50 30 IIEARN Cc1cc([N+](=O)[O-])ccc1NC(=O)COc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000015799590 556552382 /nfs/dbraw/zinc/55/23/82/556552382.db2.gz NCOLMJOEGRPXMI-UHFFFAOYSA-N 0 0 426.244 4.496 50 30 IIEARN COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC ZINC000015906155 556562475 /nfs/dbraw/zinc/56/24/75/556562475.db2.gz YHHCAYIFMYPNBU-LGJNPRDNSA-N 0 0 437.525 4.176 50 30 IIEARN C=CCc1cc(C(=O)OC2CCN(c3nncc4ccccc43)CC2)cc(OC)c1OC ZINC000072310776 556577059 /nfs/dbraw/zinc/57/70/59/556577059.db2.gz VECFKEVRHCJENU-UHFFFAOYSA-N 0 0 433.508 4.201 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccc(C)c(C)c1)NCc1c(C)nn(C)c1C ZINC000032972389 556590567 /nfs/dbraw/zinc/59/05/67/556590567.db2.gz BMLLALFOHZEKNV-UHFFFAOYSA-N 0 0 433.556 4.451 50 30 IIEARN COc1cccc(NC(=NC(=O)c2ccccc2Cl)NCc2c(C)nn(C)c2C)c1 ZINC000032972627 556591170 /nfs/dbraw/zinc/59/11/70/556591170.db2.gz PCUWWMVDIQVRAR-UHFFFAOYSA-N 0 0 425.920 4.097 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cccc(OC)c2)c1C ZINC000032973192 556593345 /nfs/dbraw/zinc/59/33/45/556593345.db2.gz YGHBESMFODBLBU-UHFFFAOYSA-N 0 0 437.519 4.108 50 30 IIEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 ZINC000016346280 556601408 /nfs/dbraw/zinc/60/14/08/556601408.db2.gz KGRZPSFVZWOUJN-INIZCTEOSA-N 0 0 440.525 4.381 50 30 IIEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)COc2ccc(Cl)cc2C)nc1C ZINC000022972787 556611000 /nfs/dbraw/zinc/61/10/00/556611000.db2.gz RJXIYONQOHCKNB-UHFFFAOYSA-N 0 0 435.962 4.164 50 30 IIEARN O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc1 ZINC000016675635 556622401 /nfs/dbraw/zinc/62/24/01/556622401.db2.gz BNEADPVNBHZGJP-OEAKJJBVSA-N 0 0 436.451 4.099 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1Cl ZINC000016732491 556631954 /nfs/dbraw/zinc/63/19/54/556631954.db2.gz QCLDTPSRZDCROZ-HXUWFJFHSA-N 0 0 429.900 4.354 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016737234 556633878 /nfs/dbraw/zinc/63/38/78/556633878.db2.gz PQMAJEBLJSTXNR-HXUWFJFHSA-N 0 0 429.900 4.090 50 30 IIEARN COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(OC)c1OC ZINC000017196657 556672689 /nfs/dbraw/zinc/67/26/89/556672689.db2.gz ZLCVEQDASQNSIN-SXGWCWSVSA-N 0 0 449.326 4.367 50 30 IIEARN O=S(=O)(N=C(NCc1ccccc1)c1ccccc1)c1ccc(Br)cc1 ZINC000017967626 556680497 /nfs/dbraw/zinc/68/04/97/556680497.db2.gz YDCBHSHSEZTVQE-UHFFFAOYSA-N 0 0 429.339 4.374 50 30 IIEARN COc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1F ZINC000252628153 556692899 /nfs/dbraw/zinc/69/28/99/556692899.db2.gz SJKLBCXSVBZYPX-UHFFFAOYSA-N 0 0 428.485 4.034 50 30 IIEARN N#Cc1c2c(sc1N1C(=O)C[C@@H](Sc3ccc(N)cc3)C1=O)-c1ccccc1CC2 ZINC000013578917 556699029 /nfs/dbraw/zinc/69/90/29/556699029.db2.gz VMSVFHVRDQRICH-LJQANCHMSA-N 0 0 431.542 4.392 50 30 IIEARN COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C#N)cnn32)ccc1O ZINC000072332732 556751127 /nfs/dbraw/zinc/75/11/27/556751127.db2.gz UVSICJYKBXIINM-JOCHJYFZSA-N 0 0 429.480 4.013 50 30 IIEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC ZINC000019536874 556794304 /nfs/dbraw/zinc/79/43/04/556794304.db2.gz QVFGMJWAQHEVSK-NRFANRHFSA-N 0 0 443.540 4.268 50 30 IIEARN Cc1[n-]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000136481334 556804408 /nfs/dbraw/zinc/80/44/08/556804408.db2.gz VKVCGEOXCGYNHS-RXVVDRJESA-N 0 0 443.532 4.075 50 30 IIEARN Cc1[n-]n(-c2ncc(-c3ccc(C)cc3)s2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000136481256 556804451 /nfs/dbraw/zinc/80/44/51/556804451.db2.gz VKVCGEOXCGYNHS-NQIIRXRSSA-N 0 0 443.532 4.075 50 30 IIEARN Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc2c1C ZINC000022997925 556838843 /nfs/dbraw/zinc/83/88/43/556838843.db2.gz XGDKIDIWQHAKES-UHFFFAOYSA-N 0 0 434.565 4.154 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OCCCOc2cc(C)ccc2C)c(OC)c1 ZINC000004673177 556868119 /nfs/dbraw/zinc/86/81/19/556868119.db2.gz YJQKXCUCUJXZFX-PCLIKHOPSA-N 0 0 427.570 4.144 50 30 IIEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2cccc(O)c2)cc1C ZINC000033256457 556895449 /nfs/dbraw/zinc/89/54/49/556895449.db2.gz GPTFZSCNUPOWJC-HSZRJFAPSA-N 0 0 428.492 4.480 50 30 IIEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1 ZINC000019880569 556937004 /nfs/dbraw/zinc/93/70/04/556937004.db2.gz BITQSYFYGDGYJR-XOBRGWDASA-N 0 0 435.442 4.396 50 30 biogenic IIEARN O=C(N=C(NCc1ccccn1)Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2 ZINC000046126869 557038435 /nfs/dbraw/zinc/03/84/35/557038435.db2.gz CNINCOABPUBPBI-UHFFFAOYSA-N 0 0 442.397 4.227 50 30 IIEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NCc1cccnc1 ZINC000046128350 557039077 /nfs/dbraw/zinc/03/90/77/557039077.db2.gz HMQCTJDJMJXOGC-UHFFFAOYSA-N 0 0 445.523 4.064 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)ccc1C ZINC000046130692 557039810 /nfs/dbraw/zinc/03/98/10/557039810.db2.gz CCDAARKGNOVDST-QFIPXVFZSA-N 0 0 436.556 4.454 50 30 IIEARN COC(=O)c1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NC[C@@H]2CCCO2)c1 ZINC000046131315 557039846 /nfs/dbraw/zinc/03/98/46/557039846.db2.gz KEWXCSBWDQHZTD-NRFANRHFSA-N 0 0 437.540 4.148 50 30 IIEARN CCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)Nc2ccc(C#N)cc2)cc1 ZINC000033297925 557073901 /nfs/dbraw/zinc/07/39/01/557073901.db2.gz PXGCWGSKKAHMJG-JYRVWZFOSA-N 0 0 436.493 4.174 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(O)cc1 ZINC000000702959 557138253 /nfs/dbraw/zinc/13/82/53/557138253.db2.gz ATFCHVLACRCXAN-QFIPXVFZSA-N 0 0 443.459 4.004 50 30 IIEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(C)c(Br)c2)c(OC)c1 ZINC000000719234 557149278 /nfs/dbraw/zinc/14/92/78/557149278.db2.gz LJMGDPDHFDNDJQ-LJQANCHMSA-N 0 0 446.297 4.264 50 30 IIEARN COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O ZINC000100822416 557188531 /nfs/dbraw/zinc/18/85/31/557188531.db2.gz PUWSYMXHVOTYSH-QOMWVZHYSA-N 0 0 436.464 4.205 50 30 IIEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909971 557200018 /nfs/dbraw/zinc/20/00/18/557200018.db2.gz GSHILXJRXHAIOU-IZHYLOQSSA-N 0 0 432.501 4.256 50 30 IIEARN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000011565534 557201582 /nfs/dbraw/zinc/20/15/82/557201582.db2.gz VZKPCRZFHFKWIM-ORWNMUSCSA-N 0 0 432.343 4.012 50 30 IIEARN CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975371 557209557 /nfs/dbraw/zinc/20/95/57/557209557.db2.gz PSTJILMBBDCFPW-SWEJTURSSA-N 0 0 445.591 4.046 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1 ZINC000169693509 557210499 /nfs/dbraw/zinc/21/04/99/557210499.db2.gz AIPDHJPPNYVCHT-BJKKNDFBSA-N 0 0 431.554 4.011 50 30 IIEARN CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 ZINC000101042251 557215042 /nfs/dbraw/zinc/21/50/42/557215042.db2.gz FYARDZRUQOQWEI-UHFFFAOYSA-N 0 0 449.492 4.182 50 30 IIEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000025763866 557224887 /nfs/dbraw/zinc/22/48/87/557224887.db2.gz BOJMLROOEOPUNL-OAQYLSRUSA-N 0 0 439.418 4.480 50 30 IIEARN O=C(NCCCc1ccccc1F)c1ccc(NN=C2C(=O)Nc3ccc(F)cc32)cc1 ZINC000023318240 557232247 /nfs/dbraw/zinc/23/22/47/557232247.db2.gz NKKWPVOENLUJCS-UHFFFAOYSA-N 0 0 434.446 4.096 50 30 IIEARN CN1C(=O)/C(=C/c2ccc(Br)o2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000101087666 557236963 /nfs/dbraw/zinc/23/69/63/557236963.db2.gz CTMDRJIJYNPLSX-ROLOMRMFSA-N 0 0 448.342 4.113 50 30 IIEARN CCCCCCCCOC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1cc(OC)ccc1OC ZINC000101284510 557267687 /nfs/dbraw/zinc/26/76/87/557267687.db2.gz VJIFMHDEOOVLBM-OAQYLSRUSA-N 0 0 428.533 4.488 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000101287615 557267852 /nfs/dbraw/zinc/26/78/52/557267852.db2.gz HOPDNQZYJSGUOA-HOGKFDNTSA-N 0 0 446.459 4.183 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000101294058 557269571 /nfs/dbraw/zinc/26/95/71/557269571.db2.gz PZEHRDKNGLKSJJ-MOBKVPTQSA-N 0 0 446.459 4.183 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000101313302 557272144 /nfs/dbraw/zinc/27/21/44/557272144.db2.gz ZDRPBMQYPQSMAS-HOGKFDNTSA-N 0 0 430.460 4.483 50 30 IIEARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C#N)cnn3[C@H]2c2ccc3c(c2)OCO3)c(C)c1 ZINC000101477810 557287718 /nfs/dbraw/zinc/28/77/18/557287718.db2.gz KSYXWYZAOGEJIO-QFIPXVFZSA-N 0 0 427.464 4.028 50 30 IIEARN CCN=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000102845476 557309219 /nfs/dbraw/zinc/30/92/19/557309219.db2.gz WZCJPTTUDBUIPK-GOSISDBHSA-N 0 0 431.945 4.401 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 ZINC000002859506 557315042 /nfs/dbraw/zinc/31/50/42/557315042.db2.gz CUMOEGUYZDOBDC-UHFFFAOYSA-N 0 0 425.539 4.267 50 30 IIEARN COc1cc2c(cc1OC)CN(C(=O)COc1ccc(-c3ccc(C#N)cc3)cc1)CC2 ZINC000014220248 557318904 /nfs/dbraw/zinc/31/89/04/557318904.db2.gz JXBAESZDEPXDHR-UHFFFAOYSA-N 0 0 428.488 4.206 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1OC ZINC000032972378 557319731 /nfs/dbraw/zinc/31/97/31/557319731.db2.gz UZHYAVQITHWJRE-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2cccc(OC)c2)c1C ZINC000032973188 557319830 /nfs/dbraw/zinc/31/98/30/557319830.db2.gz GNEBCCXCUWTGRG-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102402607 557323160 /nfs/dbraw/zinc/32/31/60/557323160.db2.gz DHVJSNJOTQBYRI-MOBKVPTQSA-N 0 0 430.508 4.167 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102483233 557330510 /nfs/dbraw/zinc/33/05/10/557330510.db2.gz GJDDXZCCCHVVJH-SJKYFALESA-N 0 0 433.435 4.364 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000102537555 557346006 /nfs/dbraw/zinc/34/60/06/557346006.db2.gz PCCWTMSODDLWIS-SOIUSXPSSA-N 0 0 441.483 4.338 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000102546035 557349057 /nfs/dbraw/zinc/34/90/57/557349057.db2.gz UCADQYKTZXBVJF-AYWGPLOBSA-N 0 0 445.471 4.024 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1 ZINC000102511841 557349975 /nfs/dbraw/zinc/34/99/75/557349975.db2.gz ZVAGLMSCVQENSK-NHFXJNLRSA-N 0 0 429.900 4.115 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000102646991 557360985 /nfs/dbraw/zinc/36/09/85/557360985.db2.gz WTQVXAHLQRWSPQ-FEETXENISA-N 0 0 441.911 4.122 50 30 IIEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)c2cc1OC ZINC000044167515 557364869 /nfs/dbraw/zinc/36/48/69/557364869.db2.gz VQVWBFZJKFBGIV-UHFFFAOYSA-N 0 0 434.471 4.118 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccnc3)ccc2O1 ZINC000102735394 557372857 /nfs/dbraw/zinc/37/28/57/557372857.db2.gz OARTZQAHLGQFRQ-FIMCBBJJSA-N 0 0 426.472 4.027 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 ZINC000102798893 557389403 /nfs/dbraw/zinc/38/94/03/557389403.db2.gz BDSFHJYBTDXPDF-GROYHEBESA-N 0 0 426.519 4.456 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccs1 ZINC000102890184 557405509 /nfs/dbraw/zinc/40/55/09/557405509.db2.gz ZWZOEOKNNDWABU-YDJIHCHBSA-N 0 0 429.538 4.241 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000102881115 557407728 /nfs/dbraw/zinc/40/77/28/557407728.db2.gz VSVRHJNOVNSADE-NHFXJNLRSA-N 0 0 439.874 4.188 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102886795 557409468 /nfs/dbraw/zinc/40/94/68/557409468.db2.gz RAZMYHTVZSPYBK-JBCNATCCSA-N 0 0 427.472 4.071 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000102934845 557413284 /nfs/dbraw/zinc/41/32/84/557413284.db2.gz CYHMILHCBPHRCO-JBCNATCCSA-N 0 0 441.911 4.363 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)cc1C ZINC000103143868 557423318 /nfs/dbraw/zinc/42/33/18/557423318.db2.gz UIVCHGUEQCTQIZ-YDJIHCHBSA-N 0 0 429.538 4.304 50 30 IIEARN COc1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1 ZINC000103746192 557441186 /nfs/dbraw/zinc/44/11/86/557441186.db2.gz FTLSAOUQMFBCLM-YYADALCUSA-N 0 0 436.464 4.205 50 30 IIEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3C)C(=O)c3ccccc32)cc1 ZINC000103746387 557441266 /nfs/dbraw/zinc/44/12/66/557441266.db2.gz ZKEKXLVPIVIDIM-XTCLZLMSSA-N 0 0 432.501 4.374 50 30 IIEARN CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CCC)S(=O)(=O)c2ccccc21 ZINC000008613568 562959413 /nfs/dbraw/zinc/95/94/13/562959413.db2.gz WNYUYHMXEJJRAP-UHFFFAOYSA-N 0 0 427.522 4.386 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000009425135 562970487 /nfs/dbraw/zinc/97/04/87/562970487.db2.gz ZZPSDNDOCGFACR-IQMFZBJNSA-N 0 0 444.462 4.323 50 30 IIEARN C=CCn1c(=O)c2c3c(sc2nc1SCc1nc2ccccc2c(=O)[nH]1)CCCC3 ZINC000009640953 562974652 /nfs/dbraw/zinc/97/46/52/562974652.db2.gz SGIBBERNQFCRNT-UHFFFAOYSA-N 0 0 436.562 4.052 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102883858 568621794 /nfs/dbraw/zinc/62/17/94/568621794.db2.gz HZRMCMJAMLTSKV-BGJULJLKSA-N 0 0 445.471 4.234 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(Cl)c3c(c2)OCCCO3)C1=O ZINC000018915252 568627021 /nfs/dbraw/zinc/62/70/21/568627021.db2.gz QJOZDHXOUNTPIJ-ATVHPVEESA-N 0 0 441.867 4.328 50 30 IIEARN N#Cc1c(NC(=O)COc2ccc(C(=O)NCc3ccccc3)cc2)sc2c1CCC2 ZINC000000941387 568641340 /nfs/dbraw/zinc/64/13/40/568641340.db2.gz DPFOLPVSTDPXTP-UHFFFAOYSA-N 0 0 431.517 4.056 50 30 IIEARN CC(C)c1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000001009894 568651471 /nfs/dbraw/zinc/65/14/71/568651471.db2.gz IVURXRCPKHBKEP-INIZCTEOSA-N 0 0 430.327 4.263 50 30 IIEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1 ZINC000001036090 568653715 /nfs/dbraw/zinc/65/37/15/568653715.db2.gz RHOSYJVBAYGGRH-UHFFFAOYSA-N 0 0 436.884 4.178 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000015224200 568732844 /nfs/dbraw/zinc/73/28/44/568732844.db2.gz LMYHKYHHKLUDGB-GVAUOCQISA-N 0 0 432.483 4.374 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4cccc(Cl)c4)CC3)sc2C1 ZINC000034875407 568738666 /nfs/dbraw/zinc/73/86/66/568738666.db2.gz MTFWTHHXGZUZHX-HNNXBMFYSA-N 0 0 428.989 4.159 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2sc(C)c(C)c2c1=O ZINC000003268714 568744485 /nfs/dbraw/zinc/74/44/85/568744485.db2.gz KFLBUIMLEBJKMK-CYBMUJFWSA-N 0 0 425.579 4.331 50 30 IIEARN CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cc(C)ccc3C)[C@@H]2c2cccnc2)nc1C ZINC000019137690 568745174 /nfs/dbraw/zinc/74/51/74/568745174.db2.gz LUSZWIPHPGDZPW-IBGZPJMESA-N 0 0 447.516 4.449 50 30 IIEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)cc1 ZINC000001294931 568778540 /nfs/dbraw/zinc/77/85/40/568778540.db2.gz JLQKXYXRBBDIJB-MZJWZYIUSA-N 0 0 436.475 4.315 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2F)cc1 ZINC000016730592 568792304 /nfs/dbraw/zinc/79/23/04/568792304.db2.gz YSSAZSSLXGFXFK-OAQYLSRUSA-N 0 0 425.456 4.005 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1sccc1C ZINC000100951258 568803650 /nfs/dbraw/zinc/80/36/50/568803650.db2.gz ZWCQHWPSXADJGK-HNNXBMFYSA-N 0 0 431.583 4.449 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1cccc(OC)c1 ZINC000100951284 568803677 /nfs/dbraw/zinc/80/36/77/568803677.db2.gz LNOKVOVPIBGMOS-SFHVURJKSA-N 0 0 441.553 4.231 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000100951300 568803715 /nfs/dbraw/zinc/80/37/15/568803715.db2.gz LZSVNNWHXDWLQW-MRXNPFEDSA-N 0 0 429.929 4.262 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nc(C)nc(C)c2C#N)c1C#N ZINC000025961960 568806057 /nfs/dbraw/zinc/80/60/57/568806057.db2.gz HPNDMVNHNQIFFT-UHFFFAOYSA-N 0 0 448.527 4.173 50 30 IIEARN Cc1ccc(N2C(=O)C(C)(C)[C@@H](N3CCOCC3)/C2=N\C23CC4CC(CC(C4)C2)C3)cc1 ZINC000015729228 568813339 /nfs/dbraw/zinc/81/33/39/568813339.db2.gz MQXZQSKIRHVQHP-SXHXIUBKSA-N 0 0 435.612 4.436 50 30 IIEARN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccco1 ZINC000001465019 568820221 /nfs/dbraw/zinc/82/02/21/568820221.db2.gz GRVNKVVQFIRUGQ-MFKUBSTISA-N 0 0 431.448 4.056 50 30 IIEARN C=CCn1c(SCC(=O)NCc2cccs2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000001465384 568820266 /nfs/dbraw/zinc/82/02/66/568820266.db2.gz SIICDYSQWYQVMU-ZDUSSCGKSA-N 0 0 445.635 4.239 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1ccncc1 ZINC000014188685 568824985 /nfs/dbraw/zinc/82/49/85/568824985.db2.gz ZWWIPZVJAGKFOF-INIZCTEOSA-N 0 0 435.553 4.484 50 30 IIEARN C=CCN(Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000014956145 568827819 /nfs/dbraw/zinc/82/78/19/568827819.db2.gz DLVDBWLOAUZQDQ-QHCPKHFHSA-N 0 0 435.593 4.331 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1-c1ccoc1C ZINC000016562011 568829973 /nfs/dbraw/zinc/82/99/73/568829973.db2.gz CXKLLSXCKWMDIT-HNNXBMFYSA-N 0 0 436.537 4.305 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 ZINC000000677266 568831814 /nfs/dbraw/zinc/83/18/14/568831814.db2.gz FQTJERKGIHSWRH-UHFFFAOYSA-N 0 0 448.972 4.337 50 30 IIEARN C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000000649188 568832031 /nfs/dbraw/zinc/83/20/31/568832031.db2.gz FJPSBQRLGHAQKI-IBGZPJMESA-N 0 0 427.957 4.419 50 30 IIEARN C=CCn1c(=O)c2c(nc1SCCC(=O)Nc1ccc(F)cc1)sc1c2CCC1 ZINC000000707033 568832177 /nfs/dbraw/zinc/83/21/77/568832177.db2.gz PHYCWKYSUVFVMB-UHFFFAOYSA-N 0 0 429.542 4.393 50 30 IIEARN C=CCn1c(=O)c2cc3ccccc3cc2nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000001514877 568839370 /nfs/dbraw/zinc/83/93/70/568839370.db2.gz UWHUAGVZIMPQDE-UHFFFAOYSA-N 0 0 445.500 4.195 50 30 IIEARN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000006143393 568845656 /nfs/dbraw/zinc/84/56/56/568845656.db2.gz XOSWPWFNPDBGBK-AUEPDCJTSA-N 0 0 447.278 4.059 50 30 IIEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000006149713 568846974 /nfs/dbraw/zinc/84/69/74/568846974.db2.gz AMXVOGCPYPAVCB-OAQYLSRUSA-N 0 0 425.481 4.091 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1cccnc1 ZINC000018404754 568852660 /nfs/dbraw/zinc/85/26/60/568852660.db2.gz IRTNDNBUQYXTLT-UHFFFAOYSA-N 0 0 448.321 4.159 50 30 IIEARN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nc2ccc(Cl)cn21 ZINC000019731962 568855207 /nfs/dbraw/zinc/85/52/07/568855207.db2.gz VLHPFROMLPCJKS-FTEYMNFISA-N 0 0 442.991 4.332 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 ZINC000019823253 568855308 /nfs/dbraw/zinc/85/53/08/568855308.db2.gz SPROYDIZXLYCEB-UHFFFAOYSA-N 0 0 444.600 4.418 50 30 IIEARN C=CCn1c(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S ZINC000025681924 568862096 /nfs/dbraw/zinc/86/20/96/568862096.db2.gz BPUVVWMFKRCOCQ-LLVKDONJSA-N 0 0 435.962 4.233 50 30 IIEARN CCCCCn1c(SCC#N)nc2cc(C(=O)N(C)Cc3ccccc3)ccc2c1=O ZINC000010433590 568884429 /nfs/dbraw/zinc/88/44/29/568884429.db2.gz YOKRXSXIIDKDTB-UHFFFAOYSA-N 0 0 434.565 4.475 50 30 IIEARN CCCOc1cccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102699438 568888299 /nfs/dbraw/zinc/88/82/99/568888299.db2.gz BEMOZMDOLYENCA-HOGKFDNTSA-N 0 0 448.475 4.407 50 30 IIEARN Cc1ccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c(C)c1 ZINC000001744925 568902660 /nfs/dbraw/zinc/90/26/60/568902660.db2.gz KEZBOAPFDGWXKK-NXVVXOECSA-N 0 0 428.311 4.280 50 30 IIEARN CC[C@@H](C)[C@@H](NC(=O)Nc1ccc(C#N)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724545 568908382 /nfs/dbraw/zinc/90/83/82/568908382.db2.gz QWOLBFRHKOLVRF-RDTXWAMCSA-N 0 0 434.525 4.252 50 30 IIEARN CCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c1 ZINC000064473922 568930091 /nfs/dbraw/zinc/93/00/91/568930091.db2.gz FLFFUCSJEHHQNS-UHFFFAOYSA-N 0 0 442.519 4.447 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)c3cccs3)C2=O)c1 ZINC000036166935 568967597 /nfs/dbraw/zinc/96/75/97/568967597.db2.gz QTIGBPFJXVCPAP-HSZRJFAPSA-N 0 0 431.542 4.209 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccc(Cn2cncn2)cc1 ZINC000036396339 569098980 /nfs/dbraw/zinc/09/89/80/569098980.db2.gz UPKVRHXZFFSCPD-UHFFFAOYSA-N 0 0 425.517 4.279 50 30 IIEARN N#Cc1ccc(/C=C2\N=C(SCC(=O)N3CCCC3)N(C3CCCCCC3)C2=O)cc1 ZINC000013149344 569125668 /nfs/dbraw/zinc/12/56/68/569125668.db2.gz YOPCYPMXSYPQDS-QNGOZBTKSA-N 0 0 436.581 4.176 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2[C@H](c2ccco2)CC(=O)O3)C1=O ZINC000524730706 569126070 /nfs/dbraw/zinc/12/60/70/569126070.db2.gz TWFFWHARMWKWHH-UNUHRMFVSA-N 0 0 448.427 4.363 50 30 biogenic IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cc(OC)ccc1OC ZINC000170619959 569147501 /nfs/dbraw/zinc/14/75/01/569147501.db2.gz OUOOMVUXUAAODH-RDPSFJRHSA-N 0 0 440.492 4.040 50 30 IIEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000014605422 569159593 /nfs/dbraw/zinc/15/95/93/569159593.db2.gz FQHYZVVPAMCFAZ-VWLOTQADSA-N 0 0 433.552 4.066 50 30 IIEARN CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1Cc1nnc(-c2ccc(C#N)cc2)o1 ZINC000089662137 569160968 /nfs/dbraw/zinc/16/09/68/569160968.db2.gz NLFRZRXEHVELJU-UXHICEINSA-N 0 0 437.544 4.362 50 30 IIEARN COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc(OC)c1OC ZINC000002103528 569179964 /nfs/dbraw/zinc/17/99/64/569179964.db2.gz WRELSDCZXXMCRK-UNOMPAQXSA-N 0 0 436.416 4.449 50 30 biogenic IIEARN CCOC(=O)N1CCN(CN2c3ccccc3C(=Nc3ccc4ccccc4c3)C2=O)CC1 ZINC000252630528 569204066 /nfs/dbraw/zinc/20/40/66/569204066.db2.gz VBMVKIDHEPTOBS-UHFFFAOYSA-N 0 0 442.519 4.039 50 30 IIEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)NC(=NN=C(C)c3ccc(Cl)cc3)S2)c1 ZINC000252632412 569204810 /nfs/dbraw/zinc/20/48/10/569204810.db2.gz VSXFWRNNVUDVKJ-GOSISDBHSA-N 0 0 444.944 4.079 50 30 IIEARN O=C1C(=NN=c2[nH]c3ccccc3s2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000252639029 569208303 /nfs/dbraw/zinc/20/83/03/569208303.db2.gz YHLHDLLQLZZQPL-UHFFFAOYSA-N 0 0 442.460 4.424 50 30 IIEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 ZINC000002263957 569216068 /nfs/dbraw/zinc/21/60/68/569216068.db2.gz AQDCEBYNMLDYEP-LGJNPRDNSA-N 0 0 432.915 4.375 50 30 IIEARN COc1ccc(NC(=O)c2ccc(-n3c(N)c(C#N)c4nc5ccccc5nc43)cc2)cc1 ZINC000002275295 569217890 /nfs/dbraw/zinc/21/78/90/569217890.db2.gz KQARPEYKZAPVNI-UHFFFAOYSA-N 0 0 434.459 4.288 50 30 IIEARN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCCC3)cc1OC ZINC000002316307 569272586 /nfs/dbraw/zinc/27/25/86/569272586.db2.gz NADNFMQERZKEME-UHFFFAOYSA-N 0 0 429.567 4.423 50 30 IIEARN C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O ZINC000002372268 569289213 /nfs/dbraw/zinc/28/92/13/569289213.db2.gz NRCPAFRUCAFCMW-UHFFFAOYSA-N 0 0 425.506 4.018 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3c(cc1C#N)CCCC3)CCC2 ZINC000008451097 569289929 /nfs/dbraw/zinc/28/99/29/569289929.db2.gz FWEUHMNETALSFO-UHFFFAOYSA-N 0 0 441.578 4.290 50 30 IIEARN COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 ZINC000009306035 569295250 /nfs/dbraw/zinc/29/52/50/569295250.db2.gz DWOSVVWRJRGLGC-UHFFFAOYSA-N 0 0 440.550 4.212 50 30 IIEARN CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000009445367 569296493 /nfs/dbraw/zinc/29/64/93/569296493.db2.gz WYYZGHZMVIFUKS-OAHLLOKOSA-N 0 0 445.610 4.417 50 30 IIEARN C=CCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3ccc(C)cn3c2=O)SC1=S ZINC000002412719 569301089 /nfs/dbraw/zinc/30/10/89/569301089.db2.gz UNKSBFAGQFZXSZ-LGMDPLHJSA-N 0 0 442.610 4.017 50 30 IIEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc21 ZINC000002422372 569302084 /nfs/dbraw/zinc/30/20/84/569302084.db2.gz PUQNLLSMAYTDBH-LQKURTRISA-N 0 0 429.528 4.144 50 30 IIEARN N#Cc1ccc(-c2ccc(OC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000013130560 569311252 /nfs/dbraw/zinc/31/12/52/569311252.db2.gz FYOHYBWMUOEPGP-DEOSSOPVSA-N 0 0 446.528 4.374 50 30 IIEARN COc1ccccc1C(=O)N1[C@H](C(=O)Nc2ccc3nc(C)nn3c2)C[C@@H]2CCCC[C@@H]21 ZINC000328596922 569317977 /nfs/dbraw/zinc/31/79/77/569317977.db2.gz BNKISAPFJHACCD-VDGAXYAQSA-N 0 0 433.512 4.108 50 30 IIEARN C=C(C)COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)OCC)cc1OC ZINC000079189187 569327931 /nfs/dbraw/zinc/32/79/31/569327931.db2.gz XWTKNCJWGBWCGN-NZQKXSOJSA-N 0 0 436.460 4.213 50 30 biogenic IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc4c(c3)OCO4)C2)[C@H]1c1ccccc1F ZINC000019771453 569329249 /nfs/dbraw/zinc/32/92/49/569329249.db2.gz SMUWBXOYAPXZFC-WNSKOXEYSA-N 0 0 435.451 4.089 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NCc2ccccc2Cl)c(C#N)c1-c1cccs1 ZINC000019852366 569330340 /nfs/dbraw/zinc/33/03/40/569330340.db2.gz DHUYAOYAKFZEDQ-UHFFFAOYSA-N 0 0 439.953 4.198 50 30 IIEARN Cn1ccnc1CC1CCN(C(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)CC1 ZINC000095430999 569366345 /nfs/dbraw/zinc/36/63/45/569366345.db2.gz ZZRHTJMQHFKGKC-UHFFFAOYSA-N 0 0 442.523 4.031 50 30 IIEARN COc1ccc(CN(C(=O)CN(C)c2ccc(C#N)cn2)[C@@H]2CCCC[C@@H]2C)cc1OC ZINC000095459305 569369301 /nfs/dbraw/zinc/36/93/01/569369301.db2.gz KOPVFCQQJFXMDC-GHTZIAJQSA-N 0 0 436.556 4.014 50 30 IIEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(Cl)cc2Cl)ccc1Br ZINC000096562338 569401142 /nfs/dbraw/zinc/40/11/42/569401142.db2.gz GPQDTOUDSUWCAN-UHFFFAOYSA-N 0 0 432.101 4.307 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(Br)cc1 ZINC000002487251 569405181 /nfs/dbraw/zinc/40/51/81/569405181.db2.gz USJYASSBLOBEMQ-GOEBONIOSA-N 0 0 435.343 4.217 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 ZINC000002487050 569405196 /nfs/dbraw/zinc/40/51/96/569405196.db2.gz GKTIQJRNVKJGRZ-OAQYLSRUSA-N 0 0 444.553 4.109 50 30 IIEARN CCOC(=O)COc1nc2c(c(C)nn2-c2ccccc2)c(-c2ccc(OC)cc2)c1C#N ZINC000002585239 569410033 /nfs/dbraw/zinc/41/00/33/569410033.db2.gz BWJRONYEWGPTSR-UHFFFAOYSA-N 0 0 442.475 4.218 50 30 IIEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000002621274 569411098 /nfs/dbraw/zinc/41/10/98/569411098.db2.gz WFKSEKUWIPXVTB-UHFFFAOYSA-N 0 0 428.495 4.252 50 30 IIEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)cc1 ZINC000002623014 569411264 /nfs/dbraw/zinc/41/12/64/569411264.db2.gz ONGUPBTWCKSHAN-UHFFFAOYSA-N 0 0 430.468 4.071 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc3ncccc32)c(C#N)c1-c1ccsc1 ZINC000215676928 569411396 /nfs/dbraw/zinc/41/13/96/569411396.db2.gz KPCSJNRHQWMXGX-UHFFFAOYSA-N 0 0 442.529 4.415 50 30 IIEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1 ZINC000002623755 569411451 /nfs/dbraw/zinc/41/14/51/569411451.db2.gz CSSMUZAEXUKLGU-UHFFFAOYSA-N 0 0 425.945 4.483 50 30 IIEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1Cc1ccccc1 ZINC000002625576 569411650 /nfs/dbraw/zinc/41/16/50/569411650.db2.gz BEPHRLFPFYPEAU-CQSZACIVSA-N 0 0 437.594 4.424 50 30 IIEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000003221643 569442044 /nfs/dbraw/zinc/44/20/44/569442044.db2.gz FKIPHCNHBLKNSW-UHFFFAOYSA-N 0 0 447.516 4.200 50 30 IIEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000003635943 569455524 /nfs/dbraw/zinc/45/55/24/569455524.db2.gz YKBKIMVFHQFEEY-UHFFFAOYSA-N 0 0 433.537 4.276 50 30 IIEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)cc1OC ZINC000038653636 569465783 /nfs/dbraw/zinc/46/57/83/569465783.db2.gz SHNPWOFATBMOSM-UHFFFAOYSA-N 0 0 434.471 4.118 50 30 IIEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)c(OC)c1 ZINC000038653269 569465804 /nfs/dbraw/zinc/46/58/04/569465804.db2.gz MCDUOYVHHPTCAH-UHFFFAOYSA-N 0 0 430.508 4.287 50 30 IIEARN CN1c2cc(Cl)ccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O ZINC000067260208 569466312 /nfs/dbraw/zinc/46/63/12/569466312.db2.gz KFZBXWIUTYLOGU-UHFFFAOYSA-N 0 0 428.926 4.099 50 30 IIEARN Cc1cc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)c(C)n1C[C@H]1CCCO1 ZINC000008776451 569475397 /nfs/dbraw/zinc/47/53/97/569475397.db2.gz VBVLMGGJQFKWTD-LJQANCHMSA-N 0 0 436.537 4.297 50 30 IIEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ncc(Cl)c(Cl)c1Cl ZINC000008825764 569477435 /nfs/dbraw/zinc/47/74/35/569477435.db2.gz JAEQBMLCGPMWCT-UHFFFAOYSA-N 0 0 434.688 4.091 50 30 IIEARN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Cl)cc3)nc(N3CCCC3)n2)cc1 ZINC000008872742 569481007 /nfs/dbraw/zinc/48/10/07/569481007.db2.gz PJUJKVRBHYBTAF-LPYMAVHISA-N 0 0 438.879 4.223 50 30 IIEARN CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)n1 ZINC000040040121 569483414 /nfs/dbraw/zinc/48/34/14/569483414.db2.gz UCCOMCTUOYIXQR-INIZCTEOSA-N 0 0 438.553 4.240 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 ZINC000008918009 569486143 /nfs/dbraw/zinc/48/61/43/569486143.db2.gz IKUNPYIVKMJFAR-XKZIYDEJSA-N 0 0 430.412 4.317 50 30 biogenic IIEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000008920481 569486568 /nfs/dbraw/zinc/48/65/68/569486568.db2.gz HXKNNYWTMAECMA-ZAIKQZBSSA-N 0 0 438.321 4.398 50 30 IIEARN CCOc1cc(/C=N/n2cnnc2SCc2ccccc2)cc(Br)c1O ZINC000008921752 569486838 /nfs/dbraw/zinc/48/68/38/569486838.db2.gz GUZSOQHUMONERF-UFFVCSGVSA-N 0 0 433.331 4.319 50 30 IIEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(Cc2ccc(O)cc2)C2CC2)c1C#N ZINC000040119636 569489436 /nfs/dbraw/zinc/48/94/36/569489436.db2.gz VFVJPYUIMPKLPJ-UHFFFAOYSA-N 0 0 428.536 4.334 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008996566 569495806 /nfs/dbraw/zinc/49/58/06/569495806.db2.gz ZCRSNYDPYKPNFQ-OAQYLSRUSA-N 0 0 434.448 4.173 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008996776 569495851 /nfs/dbraw/zinc/49/58/51/569495851.db2.gz BQHBJRDKSPWAOI-OAQYLSRUSA-N 0 0 434.448 4.173 50 30 IIEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc1 ZINC000009013788 569496595 /nfs/dbraw/zinc/49/65/95/569496595.db2.gz SVLPKSBFMKQANB-NHDPSOOVSA-N 0 0 445.383 4.217 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000009041975 569497712 /nfs/dbraw/zinc/49/77/12/569497712.db2.gz OILZEDGUVUMCQU-UZLBHIALSA-N 0 0 427.884 4.106 50 30 IIEARN CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000009069995 569500081 /nfs/dbraw/zinc/50/00/81/569500081.db2.gz IYILGSADTUQRPW-MRJHHRETSA-N 0 0 442.943 4.111 50 30 IIEARN Cc1cc(C)nc(N/N=C/c2c(=O)n3cccc(C)c3nc2SCc2ccccc2)n1 ZINC000009090207 569501012 /nfs/dbraw/zinc/50/10/12/569501012.db2.gz XZCVRUGYAGBQAJ-ZMOGYAJESA-N 0 0 430.537 4.148 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3cc(C)c(C)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171213 569509398 /nfs/dbraw/zinc/50/93/98/569509398.db2.gz CGNPRNUHMMTYGG-UHFFFAOYSA-N 0 0 428.554 4.350 50 30 IIEARN COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1 ZINC000009183675 569509888 /nfs/dbraw/zinc/50/98/88/569509888.db2.gz PXLAQOAYAXKTBW-VYYCAZPPSA-N 0 0 447.524 4.091 50 30 IIEARN Cc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc2)c(C)c1Cl ZINC000009248799 569515494 /nfs/dbraw/zinc/51/54/94/569515494.db2.gz WHXYBTZJPXXJJQ-MRXNPFEDSA-N 0 0 428.920 4.031 50 30 IIEARN COc1ccc([C@H]2C[C@H]2C(=O)C(C(=O)NCc2ccccc2)=C2SCCS2)cc1 ZINC000009282867 569518740 /nfs/dbraw/zinc/51/87/40/569518740.db2.gz MQFYKRKOMCUPSW-RTBURBONSA-N 0 0 425.575 4.376 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccco1 ZINC000009302367 569520812 /nfs/dbraw/zinc/52/08/12/569520812.db2.gz CJVUBUDBOWJMAJ-UHFFFAOYSA-N 0 0 427.511 4.073 50 30 IIEARN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000009302464 569520863 /nfs/dbraw/zinc/52/08/63/569520863.db2.gz MISLMHFVUFXTGE-UHFFFAOYSA-N 0 0 429.571 4.156 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F ZINC000009303747 569521079 /nfs/dbraw/zinc/52/10/79/569521079.db2.gz CNDXDPHNFMTBPS-CYBMUJFWSA-N 0 0 426.473 4.118 50 30 IIEARN COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1 ZINC000009304217 569521114 /nfs/dbraw/zinc/52/11/14/569521114.db2.gz QSNCNOZISHGQAJ-NTFVMDSBSA-N 0 0 444.495 4.287 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1 ZINC000009404338 569529625 /nfs/dbraw/zinc/52/96/25/569529625.db2.gz SOHSJPXIHHJGPL-UHFFFAOYSA-N 0 0 445.591 4.487 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c(OC)c1 ZINC000009423861 569533029 /nfs/dbraw/zinc/53/30/29/569533029.db2.gz ZFPHQDHXRNTNCO-KSEXSDGBSA-N 0 0 430.460 4.067 50 30 IIEARN C=CCn1c(Sc2ccc(S(=O)(=O)N(CC)CC)cn2)nnc1C1CCCCC1 ZINC000009442564 569535577 /nfs/dbraw/zinc/53/55/77/569535577.db2.gz NQKAIXUXHUHKJG-UHFFFAOYSA-N 0 0 435.619 4.089 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c(OC)c1 ZINC000009462101 569537259 /nfs/dbraw/zinc/53/72/59/569537259.db2.gz FMKAGMPVLYSUOH-OAQYLSRUSA-N 0 0 434.448 4.092 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000009470838 569538877 /nfs/dbraw/zinc/53/88/77/569538877.db2.gz BDBMYVBFSSIHFK-XDHUDOTRSA-N 0 0 440.499 4.226 50 30 IIEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)cc2)C3)cc(OC)c1O ZINC000009484544 569539515 /nfs/dbraw/zinc/53/95/15/569539515.db2.gz JQKUGSOIVAALDP-FPTDNZKUSA-N 0 0 448.475 4.370 50 30 IIEARN COc1ccc(Br)cc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(SC)nn21 ZINC000009496094 569541161 /nfs/dbraw/zinc/54/11/61/569541161.db2.gz CBGGJIGAVOPFOZ-MRXNPFEDSA-N 0 0 449.374 4.429 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000009517169 569543582 /nfs/dbraw/zinc/54/35/82/569543582.db2.gz IVANNMBVRBLBPH-UUOWRZLLSA-N 0 0 440.492 4.040 50 30 IIEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009534485 569545468 /nfs/dbraw/zinc/54/54/68/569545468.db2.gz APDFHPOFIKKJDV-UHFFFAOYSA-N 0 0 431.517 4.262 50 30 IIEARN C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000009588041 569549823 /nfs/dbraw/zinc/54/98/23/569549823.db2.gz PPUPDLMDBGVQMT-UHFFFAOYSA-N 0 0 441.601 4.289 50 30 IIEARN N#Cc1ccccc1Cn1c2sc3c(c2c(=O)n(-c2ccc(Cl)cc2)c1=O)CCC3 ZINC000009615386 569553177 /nfs/dbraw/zinc/55/31/77/569553177.db2.gz UAZWTJLETFBCGJ-UHFFFAOYSA-N 0 0 433.920 4.276 50 30 IIEARN COc1ccc(-n2nc(C(=O)Nc3cccc(C#N)c3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000009681898 569560288 /nfs/dbraw/zinc/56/02/88/569560288.db2.gz MHYIEXUMZIKIPC-UHFFFAOYSA-N 0 0 449.470 4.010 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)cc1 ZINC000009714913 569562975 /nfs/dbraw/zinc/56/29/75/569562975.db2.gz GUKDCEMHKAWUME-UHFFFAOYSA-N 0 0 437.546 4.470 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000009721131 569563363 /nfs/dbraw/zinc/56/33/63/569563363.db2.gz MICZFHDAMBOQMR-UYRXBGFRSA-N 0 0 441.505 4.256 50 30 IIEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)Cc2coc3c2ccc(C)c3C)cc1 ZINC000009784286 569567875 /nfs/dbraw/zinc/56/78/75/569567875.db2.gz FJMCJIQRYAOCRZ-UHFFFAOYSA-N 0 0 434.492 4.481 50 30 IIEARN CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)nnc1C1CC1 ZINC000009835447 569570678 /nfs/dbraw/zinc/57/06/78/569570678.db2.gz RONGNIXFQLQPPY-UHFFFAOYSA-N 0 0 438.532 4.325 50 30 IIEARN COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000010187666 569578670 /nfs/dbraw/zinc/57/86/70/569578670.db2.gz FTYBGNSXMMAGMW-UHFFFAOYSA-N 0 0 430.489 4.427 50 30 IIEARN Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)c1 ZINC000010232984 569579381 /nfs/dbraw/zinc/57/93/81/569579381.db2.gz QRKPHJNPCSMHAJ-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002362593 132252862 /nfs/dbraw/zinc/25/28/62/132252862.db2.gz BFJUCSMIRXOCEV-LJQANCHMSA-N 0 0 426.929 4.312 50 30 IIEARN COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2 ZINC000008681041 132290160 /nfs/dbraw/zinc/29/01/60/132290160.db2.gz LIPWCRFXAHYZJZ-PGGKNCGUSA-N 0 0 446.882 4.386 50 30 IIEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1 ZINC000036346363 518303547 /nfs/dbraw/zinc/30/35/47/518303547.db2.gz SRNUYJKXGXBKMN-QHCPKHFHSA-N 0 0 449.526 4.087 50 30 IIEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1 ZINC000036346037 518303797 /nfs/dbraw/zinc/30/37/97/518303797.db2.gz FXGAODOZEQFFQP-QFIPXVFZSA-N 0 0 449.526 4.087 50 30 IIEARN C#CCOc1c(I)cc(/C=C2/c3ccccc3NC2=O)cc1OCC ZINC000012468810 518316931 /nfs/dbraw/zinc/31/69/31/518316931.db2.gz DKRCHRGPJBLRAT-GDNBJRDFSA-N 0 0 445.256 4.195 50 30 IIEARN C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccccc2)c1 ZINC000017095644 518451267 /nfs/dbraw/zinc/45/12/67/518451267.db2.gz RQMMLFZPBNEOPR-IWIPYMOSSA-N 0 0 427.913 4.295 50 30 IIEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2cccs2)c1 ZINC000017098691 518463114 /nfs/dbraw/zinc/46/31/14/518463114.db2.gz VUSUCAZLMHWOLQ-LPYMAVHISA-N 0 0 433.942 4.356 50 30 IIEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCN(c4ccccc4)CC3)c(C)c12 ZINC000009410352 518611074 /nfs/dbraw/zinc/61/10/74/518611074.db2.gz YWZZOOGQWOLUIZ-UHFFFAOYSA-N 0 0 446.547 4.256 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)c1ccc(OC)cc1 ZINC000035767147 518746120 /nfs/dbraw/zinc/74/61/20/518746120.db2.gz JKNIFNHADUENNU-UHFFFAOYSA-N 0 0 436.483 4.285 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)CCC ZINC000036309172 518748729 /nfs/dbraw/zinc/74/87/29/518748729.db2.gz IWAGXIKXNNNONH-OFNKIYASSA-N 0 0 442.625 4.210 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C(=O)NCC ZINC000036122610 518749006 /nfs/dbraw/zinc/74/90/06/518749006.db2.gz PCHIPOFMIVFEIQ-FQEVSTJZSA-N 0 0 441.597 4.087 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)CC(C)C ZINC000036121268 518754551 /nfs/dbraw/zinc/75/45/51/518754551.db2.gz YEHPMEGFOXFIGX-OAQYLSRUSA-N 0 0 444.572 4.453 50 30 IIEARN C=CCN(CC(=O)OCC)C(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1 ZINC000095381769 518759747 /nfs/dbraw/zinc/75/97/47/518759747.db2.gz SYDDXPQAJMOSST-UHFFFAOYSA-N 0 0 448.859 4.240 50 30 IIEARN C=CCN(Cc1ccc(Cl)s1)C(=O)NC[C@@H](c1cccs1)N1CCN(C)CC1 ZINC000022810923 518781009 /nfs/dbraw/zinc/78/10/09/518781009.db2.gz PFRNLCXULKGIHJ-KRWDZBQOSA-N 0 0 439.050 4.149 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CCCCC1)C(=O)C1CC1 ZINC000036030578 518793426 /nfs/dbraw/zinc/79/34/26/518793426.db2.gz UZABFAYNGQNYPY-UHFFFAOYSA-N 0 0 441.597 4.287 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)CC(C)C ZINC000036039678 518793791 /nfs/dbraw/zinc/79/37/91/518793791.db2.gz ORWDTAGKXBDEBG-UHFFFAOYSA-N 0 0 445.629 4.382 50 30 IIEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(Br)c(C)c1 ZINC000009426398 518798836 /nfs/dbraw/zinc/79/88/36/518798836.db2.gz GFFGNULHKGEVCN-UHFFFAOYSA-N 0 0 442.313 4.401 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)Cc3ccc(Cl)cc3)ccc2OCC(C)(C)C1=O ZINC000009171602 518874861 /nfs/dbraw/zinc/87/48/61/518874861.db2.gz KZMDMFTXOSTJGR-UHFFFAOYSA-N 0 0 434.945 4.220 50 30 IIEARN C=CCNC(=S)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 ZINC000012374252 518948149 /nfs/dbraw/zinc/94/81/49/518948149.db2.gz VFJABXOLUURUMN-KSEXSDGBSA-N 0 0 438.336 4.205 50 30 IIEARN C=CCNC(=S)N/N=C/c1ccc(OCCCOc2cccc(C)c2C)c(OC)c1 ZINC000006302600 518948298 /nfs/dbraw/zinc/94/82/98/518948298.db2.gz OEIMZSGTUPONQY-PCLIKHOPSA-N 0 0 427.570 4.144 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC(C)C)cc1 ZINC000002463660 518968800 /nfs/dbraw/zinc/96/88/00/518968800.db2.gz LXVAJEIPGXPGQW-NRFANRHFSA-N 0 0 428.554 4.491 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OCC ZINC000009195607 519014690 /nfs/dbraw/zinc/01/46/90/519014690.db2.gz GOSYHVVHWTZKML-XMHGGMMESA-N 0 0 440.546 4.196 50 30 IIEARN C=CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O ZINC000002183819 519050317 /nfs/dbraw/zinc/05/03/17/519050317.db2.gz LLLTUTBUWUEANP-JCMHNJIXSA-N 0 0 441.487 4.244 50 30 IIEARN C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)c1 ZINC000002429399 519060758 /nfs/dbraw/zinc/06/07/58/519060758.db2.gz COEARLQCMUWEPZ-LJQANCHMSA-N 0 0 431.473 4.268 50 30 IIEARN C=CCOc1ccccc1CN(C(=O)COc1ccc(C#N)cc1)c1ccc2c(c1)OCO2 ZINC000012754120 519067379 /nfs/dbraw/zinc/06/73/79/519067379.db2.gz FGSMRCRXHOEZBO-UHFFFAOYSA-N 0 0 442.471 4.464 50 30 IIEARN C=CCc1ccc(OC[C@@H](O)COc2cc3nc(-c4ccccc4)cc(C)n3n2)c(OC)c1 ZINC000040158412 519139838 /nfs/dbraw/zinc/13/98/38/519139838.db2.gz CFJWOUVQWWAHRA-OAQYLSRUSA-N 0 0 445.519 4.261 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1C ZINC000012639439 519169680 /nfs/dbraw/zinc/16/96/80/519169680.db2.gz DGETZVBWPLZRIL-UHFFFAOYSA-N 0 0 442.471 4.131 50 30 IIEARN C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)COC)c1C ZINC000002625911 519171341 /nfs/dbraw/zinc/17/13/41/519171341.db2.gz BIYMHOKSRUHXHA-INIZCTEOSA-N 0 0 425.554 4.183 50 30 IIEARN C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000001056716 519175678 /nfs/dbraw/zinc/17/56/78/519175678.db2.gz DTCNNBBFNNDXNW-UHFFFAOYSA-N 0 0 447.564 4.177 50 30 IIEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](CC)C(=O)Nc1cc(C)on1 ZINC000012889953 519189032 /nfs/dbraw/zinc/18/90/32/519189032.db2.gz IVACBAPXSTTXCR-QGZVFWFLSA-N 0 0 427.530 4.157 50 30 IIEARN C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1OC ZINC000013072358 519210523 /nfs/dbraw/zinc/21/05/23/519210523.db2.gz YHBYVMVRUYHHOL-FQEVSTJZSA-N 0 0 434.565 4.426 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)N(C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000020981467 519255528 /nfs/dbraw/zinc/25/55/28/519255528.db2.gz SYJWSWAWNZVOOS-UZLBHIALSA-N 0 0 436.537 4.120 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cccc(Cl)c2)c1C ZINC000021807205 519270580 /nfs/dbraw/zinc/27/05/80/519270580.db2.gz GBSXKCIFJCVDAD-UHFFFAOYSA-N 0 0 447.926 4.277 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(C)c(Cl)c2)c1C ZINC000064813551 519270897 /nfs/dbraw/zinc/27/08/97/519270897.db2.gz YJUUHYLFWPCUIY-UHFFFAOYSA-N 0 0 447.926 4.195 50 30 IIEARN CC(=O)C(=CN=S(C)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000008648389 519353425 /nfs/dbraw/zinc/35/34/25/519353425.db2.gz CLHPYWUPKPCTBN-BQHRQADXSA-N 0 0 432.350 4.354 50 30 IIEARN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000009665305 519754285 /nfs/dbraw/zinc/75/42/85/519754285.db2.gz RAKMHBQLBDBJON-UHFFFAOYSA-N 0 0 427.526 4.044 50 30 IIEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000009019888 519840206 /nfs/dbraw/zinc/84/02/06/519840206.db2.gz AHRDPWCLADFNQF-IBGZPJMESA-N 0 0 444.325 4.143 50 30 IIEARN CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O ZINC000059833997 519992079 /nfs/dbraw/zinc/99/20/79/519992079.db2.gz XELHBEBUAREFRB-XWVZOOPGSA-N 0 0 430.626 4.273 50 30 IIEARN CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)Nc2ccccc2)C(=O)C1 ZINC000012402132 520252296 /nfs/dbraw/zinc/25/22/96/520252296.db2.gz FEYJBOKMNPCZTA-UHFFFAOYSA-N 0 0 430.504 4.387 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102554239 520318457 /nfs/dbraw/zinc/31/84/57/520318457.db2.gz WSVSMSNGKZTMFB-ZHHPLPSFSA-N 0 0 444.487 4.198 50 30 IIEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1 ZINC000013470786 520439185 /nfs/dbraw/zinc/43/91/85/520439185.db2.gz FYOKPNBHIDBMEO-JOCHJYFZSA-N 0 0 429.476 4.044 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc2ccccc21 ZINC000033936416 520502507 /nfs/dbraw/zinc/50/25/07/520502507.db2.gz MJDRNAFGILWDRT-ZFGLAFRWSA-N 0 0 433.504 4.016 50 30 IIEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC ZINC000000716180 520529392 /nfs/dbraw/zinc/52/93/92/520529392.db2.gz DZUGVUQTGQNFII-OAHLLOKOSA-N 0 0 440.323 4.492 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000036257722 520533192 /nfs/dbraw/zinc/53/31/92/520533192.db2.gz XEPXJVXSIXOKBW-LDADJPATSA-N 0 0 427.453 4.141 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000036257769 520533408 /nfs/dbraw/zinc/53/34/08/520533408.db2.gz LBKZCAKISIOPGX-LDADJPATSA-N 0 0 429.469 4.474 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036301325 520533770 /nfs/dbraw/zinc/53/37/70/520533770.db2.gz IVABOXJRHFBHME-YBFXNURJSA-N 0 0 441.505 4.261 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000002083516 520822114 /nfs/dbraw/zinc/82/21/14/520822114.db2.gz SUBHLCCFBLMMBJ-DEOSSOPVSA-N 0 0 447.487 4.005 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000006090075 521266522 /nfs/dbraw/zinc/26/65/22/521266522.db2.gz GBZJQBLPWIMZPE-QFIPXVFZSA-N 0 0 432.451 4.398 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009517170 521276526 /nfs/dbraw/zinc/27/65/26/521276526.db2.gz IVANNMBVRBLBPH-HOYKHHGWSA-N 0 0 440.492 4.040 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cc(C)cc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973511 521513033 /nfs/dbraw/zinc/51/30/33/521513033.db2.gz PBACXCUUIYSCFO-UHFFFAOYSA-N 0 0 447.583 4.493 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1Cl)NCc1c(C)nn(C)c1C ZINC000032972625 521514037 /nfs/dbraw/zinc/51/40/37/521514037.db2.gz UTNKUAHCGRHOAM-UHFFFAOYSA-N 0 0 439.947 4.487 50 30 IIEARN CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000021046260 521678314 /nfs/dbraw/zinc/67/83/14/521678314.db2.gz UWSAZYPCSDAKQD-UHFFFAOYSA-N 0 0 444.963 4.055 50 30 IIEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000066088900 521705157 /nfs/dbraw/zinc/70/51/57/521705157.db2.gz SXTLJHLSBBJBRS-FQEVSTJZSA-N 0 0 429.900 4.354 50 30 IIEARN CCc1ccccc1NC(=NC(=O)c1ccc(OC)cc1)NCc1c(C)nn(CC)c1C ZINC000032972256 521850253 /nfs/dbraw/zinc/85/02/53/521850253.db2.gz QZFNLGMFAXAUOJ-UHFFFAOYSA-N 0 0 433.556 4.489 50 30 IIEARN COc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(Cl)c1OC ZINC000033469878 521982855 /nfs/dbraw/zinc/98/28/55/521982855.db2.gz RDEXGTQGLQAJDR-WDZFZDKYSA-N 0 0 449.956 4.428 50 30 IIEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 ZINC000000626118 522863222 /nfs/dbraw/zinc/86/32/22/522863222.db2.gz BRSLKOVYKLSCFH-FQEVSTJZSA-N 0 0 431.496 4.201 50 30 IIEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000000714664 522893275 /nfs/dbraw/zinc/89/32/75/522893275.db2.gz HNADUCGLXOESSS-LJQANCHMSA-N 0 0 426.875 4.433 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012875493 523044242 /nfs/dbraw/zinc/04/42/42/523044242.db2.gz WBUPBBKMWAAILA-DEOSSOPVSA-N 0 0 433.533 4.223 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Cl)c1 ZINC000009312375 523283674 /nfs/dbraw/zinc/28/36/74/523283674.db2.gz VEIUVTUDKWHEIA-LHSJRXKWSA-N 0 0 441.911 4.278 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3C2=O)cc1OC ZINC000001881695 523424944 /nfs/dbraw/zinc/42/49/44/523424944.db2.gz ZVVQPLWYQPYQOH-UUYOSTAYSA-N 0 0 447.399 4.447 50 30 IIEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccc(F)cc5)c4ncn3n2)cc1 ZINC000009344600 523451584 /nfs/dbraw/zinc/45/15/84/523451584.db2.gz LAMHKGDEEMFHOT-KKMKTNMSSA-N 0 0 444.470 4.383 50 30 IIEARN COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1ccc(F)cc1 ZINC000033362433 523492259 /nfs/dbraw/zinc/49/22/59/523492259.db2.gz IYDHCCHSUICSLE-VXKKWNRJSA-N 0 0 436.306 4.062 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)ccc2C)cc1OC ZINC000032972370 523545982 /nfs/dbraw/zinc/54/59/82/523545982.db2.gz OATYRJRTMILCJB-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000012561714 523707253 /nfs/dbraw/zinc/70/72/53/523707253.db2.gz QKEPWNDAYIATEO-VKEPEHDUSA-N 0 0 425.407 4.435 50 30 IIEARN CCc1ccc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2ccc3c(c2)OCO3)s1 ZINC000020607205 523876787 /nfs/dbraw/zinc/87/67/87/523876787.db2.gz HWADMVRLSJQECL-INIZCTEOSA-N 0 0 448.426 4.345 50 30 IIEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 ZINC000035898350 524007743 /nfs/dbraw/zinc/00/77/43/524007743.db2.gz ZRTJEUJHCCMWOX-YNXJIDDESA-N 0 0 445.943 4.295 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001203988 524109601 /nfs/dbraw/zinc/10/96/01/524109601.db2.gz WHNOTLGSIJOLOU-HSZRJFAPSA-N 0 0 448.475 4.315 50 30 IIEARN Cc1ccc(CCCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1 ZINC000040140723 524313392 /nfs/dbraw/zinc/31/33/92/524313392.db2.gz WMBTXGGBLOFCMJ-UHFFFAOYSA-N 0 0 427.570 4.207 50 30 IIEARN Cc1ccc(CN2c3ccccc3C(=O)C(=CNCCc3ccccc3)S2(=O)=O)cc1 ZINC000020558846 524484427 /nfs/dbraw/zinc/48/44/27/524484427.db2.gz GMJFMYXWHNFDSI-JJIBRWJFSA-N 0 0 432.545 4.201 50 30 IIEARN COc1ccccc1NC=C1C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O ZINC000020558778 524532741 /nfs/dbraw/zinc/53/27/41/524532741.db2.gz OQXWLGPOYUNUFM-HZHRSRAPSA-N 0 0 434.517 4.490 50 30 IIEARN COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1/N=C/c1ccccc1O ZINC000067341127 524626342 /nfs/dbraw/zinc/62/63/42/524626342.db2.gz NIWQUJPHDHNUHE-AFUMVMLFSA-N 0 0 436.464 4.430 50 30 IIEARN Cc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@@H]2COS(C)(=O)=O)c1C ZINC000036638779 524841459 /nfs/dbraw/zinc/84/14/59/524841459.db2.gz YEECGHCGMDONKV-BPAFIMBUSA-N 0 0 443.348 4.317 50 30 IIEARN Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21 ZINC000023108231 524878216 /nfs/dbraw/zinc/87/82/16/524878216.db2.gz MQCDSEKVUSRNQA-UHFFFAOYSA-N 0 0 440.956 4.109 50 30 IIEARN C[C@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035909423 525062886 /nfs/dbraw/zinc/06/28/86/525062886.db2.gz NUZZTYIHFZWVRM-QGZVFWFLSA-N 0 0 443.478 4.302 50 30 IIEARN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\c3ccccc3N(c3ccccc3)C2=O)o1 ZINC000032709503 525153698 /nfs/dbraw/zinc/15/36/98/525153698.db2.gz DDIKJIGIJGDJFI-CJLVFECKSA-N 0 0 447.516 4.174 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1Cl ZINC000020562225 525218393 /nfs/dbraw/zinc/21/83/93/525218393.db2.gz IMYLEOBGZZGQAM-YCRPNKLZSA-N 0 0 431.916 4.039 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5ccc(F)cc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000013572777 525279438 /nfs/dbraw/zinc/27/94/38/525279438.db2.gz KPVJFFOHZBIFTG-FQEVSTJZSA-N 0 0 430.439 4.326 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1OC ZINC000019633963 525384544 /nfs/dbraw/zinc/38/45/44/525384544.db2.gz YACXYTZXAXBETO-NRFANRHFSA-N 0 0 441.524 4.166 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000000796030 525387756 /nfs/dbraw/zinc/38/77/56/525387756.db2.gz MVWYCYVTBJBMGI-QHCPKHFHSA-N 0 0 447.487 4.426 50 30 IIEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC(C)C)cc2)C3)cc1OC ZINC000013568515 525403214 /nfs/dbraw/zinc/40/32/14/525403214.db2.gz HNKLLJOFKLPUCW-AZUAARDMSA-N 0 0 435.520 4.495 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccncc3)CC(=O)O4)C2=O)c1OC ZINC000218108288 525768217 /nfs/dbraw/zinc/76/82/17/525768217.db2.gz FORQLRJDVPBJAB-SYERDGIWSA-N 0 0 429.428 4.156 50 30 biogenic IIEARN CSc1cccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973679 526106627 /nfs/dbraw/zinc/10/66/27/526106627.db2.gz ZVDMTRIFIWDHNH-UHFFFAOYSA-N 0 0 439.560 4.339 50 30 IIEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc2ccccc2o1 ZINC000001837816 526415964 /nfs/dbraw/zinc/41/59/64/526415964.db2.gz ZOIRTRIGLHZNBZ-UHFFFAOYSA-N 0 0 435.417 4.344 50 30 IIEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000012539139 526576811 /nfs/dbraw/zinc/57/68/11/526576811.db2.gz JDFQPKDYRJLIGR-UHFFFAOYSA-N 0 0 442.387 4.070 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)c1 ZINC000013055973 526718413 /nfs/dbraw/zinc/71/84/13/526718413.db2.gz NXGNVFPQKHLRRX-UHFFFAOYSA-N 0 0 445.500 4.085 50 30 IIEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000012375326 526749885 /nfs/dbraw/zinc/74/98/85/526749885.db2.gz BRXXGBQKENCFRX-UHFFFAOYSA-N 0 0 443.528 4.434 50 30 IIEARN Cc1oc(NC(=O)COC(=O)c2ccc(SCc3cscn3)cc2)c(C#N)c1C ZINC000022765650 526777230 /nfs/dbraw/zinc/77/72/30/526777230.db2.gz ZXCHUXVDVVZSIJ-UHFFFAOYSA-N 0 0 427.507 4.312 50 30 IIEARN O=C1c2ccccc2C(=O)N1c1ccccc1[S@](=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000009443665 527131243 /nfs/dbraw/zinc/13/12/43/527131243.db2.gz MCSVCKPUARZEDW-GDLZYMKVSA-N 0 0 439.308 4.385 50 30 IIEARN O=C(C=Cc1ccccc1Cl)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000035526378 527634958 /nfs/dbraw/zinc/63/49/58/527634958.db2.gz RHLPJSFVLMHLLI-NTEUORMPSA-N 0 0 431.945 4.243 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 ZINC000000649444 555522430 /nfs/dbraw/zinc/52/24/30/555522430.db2.gz VWPOKQPCPZZGCF-DEOSSOPVSA-N 0 0 437.492 4.398 50 30 IIEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1Cl ZINC000000657869 555525812 /nfs/dbraw/zinc/52/58/12/555525812.db2.gz WZWPNJFHQHSZQH-OEAKJJBVSA-N 0 0 430.913 4.240 50 30 IIEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001128580 555642770 /nfs/dbraw/zinc/64/27/70/555642770.db2.gz OGRSVWMXRBDVLI-FQEVSTJZSA-N 0 0 429.904 4.229 50 30 IIEARN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)cc1OC ZINC000001413341 555694630 /nfs/dbraw/zinc/69/46/30/555694630.db2.gz QFYFCVIBPONZHL-QFIPXVFZSA-N 0 0 433.460 4.118 50 30 IIEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002055303 555730341 /nfs/dbraw/zinc/73/03/41/555730341.db2.gz YLMOGPUDDKTLFL-NRFANRHFSA-N 0 0 429.513 4.024 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000002083607 555738945 /nfs/dbraw/zinc/73/89/45/555738945.db2.gz KTEGRANAJCFQMT-VWLOTQADSA-N 0 0 446.547 4.343 50 30 IIEARN NC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000002151364 555749715 /nfs/dbraw/zinc/74/97/15/555749715.db2.gz OOBSMPJMRSRYTN-UHFFFAOYSA-N 0 0 430.757 4.472 50 30 IIEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 ZINC000002531353 555786175 /nfs/dbraw/zinc/78/61/75/555786175.db2.gz LQHXCXAMSZCBFK-LSHDLFTRSA-N 0 0 426.325 4.039 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O ZINC000002755508 555811269 /nfs/dbraw/zinc/81/12/69/555811269.db2.gz COOSPPWANMTNDV-OAQYLSRUSA-N 0 0 439.533 4.057 50 30 biogenic IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 ZINC000002772047 555815940 /nfs/dbraw/zinc/81/59/40/555815940.db2.gz PPXPOVZWPJSIMQ-ZHRRBRCNSA-N 0 0 441.524 4.438 50 30 IIEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002774675 555817146 /nfs/dbraw/zinc/81/71/46/555817146.db2.gz AUSFDACMLSVDNA-NRFANRHFSA-N 0 0 445.581 4.301 50 30 IIEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002775661 555817817 /nfs/dbraw/zinc/81/78/17/555817817.db2.gz MESOKHLKCBBNCO-OAQYLSRUSA-N 0 0 442.512 4.169 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002788697 555821282 /nfs/dbraw/zinc/82/12/82/555821282.db2.gz JHWUXJRPFXCSRL-OPAMFIHVSA-N 0 0 441.524 4.438 50 30 IIEARN CCCOc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000004067872 555957842 /nfs/dbraw/zinc/95/78/42/555957842.db2.gz AZYRPOQLZNAYNG-UZUQRXQVSA-N 0 0 425.525 4.166 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)o1 ZINC000004763573 556010557 /nfs/dbraw/zinc/01/05/57/556010557.db2.gz IGEFJQVZRHRHQP-PSMUNZOPSA-N 0 0 441.524 4.077 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(C)o1 ZINC000004763581 556010582 /nfs/dbraw/zinc/01/05/82/556010582.db2.gz IGEFJQVZRHRHQP-JMGHSTIFSA-N 0 0 441.524 4.077 50 30 IIEARN COc1ccc(C(=N)NOC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC ZINC000006672645 556100449 /nfs/dbraw/zinc/10/04/49/556100449.db2.gz HSLNTVLWZJMGLN-UHFFFAOYSA-N 0 0 427.284 4.033 50 30 IIEARN Cn1ncc(/N=C/c2ccc(COc3ccc(F)cc3F)o2)c1C(=O)NCc1ccco1 ZINC000002798162 556141874 /nfs/dbraw/zinc/14/18/74/556141874.db2.gz NKPGDXBELCLEEC-OPEKNORGSA-N 0 0 440.406 4.144 50 30 IIEARN CN(C)c1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(N(C)C)cc2)cc1 ZINC000008397178 556163893 /nfs/dbraw/zinc/16/38/93/556163893.db2.gz WCMBLOVTDUHOHO-UHFFFAOYSA-N 0 0 448.483 4.500 50 30 IIEARN CN1c2cc3c(cc2S/C1=C\C(=O)c1ccc(I)cc1)OCO3 ZINC000008432942 556172506 /nfs/dbraw/zinc/17/25/06/556172506.db2.gz CZFHDWFDPWDYMH-IDUWFGFVSA-N 0 0 437.258 4.286 50 30 IIEARN CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008452359 556182777 /nfs/dbraw/zinc/18/27/77/556182777.db2.gz JVBYNJULZYRERZ-NMSSZPRHSA-N 0 0 426.494 4.114 50 30 IIEARN CCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008452363 556182788 /nfs/dbraw/zinc/18/27/88/556182788.db2.gz IQSBAUAYRHQZDQ-XUHQXNLQSA-N 0 0 426.494 4.114 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1 ZINC000008743853 556208122 /nfs/dbraw/zinc/20/81/22/556208122.db2.gz LILDGWPPVPTUFT-QHCPKHFHSA-N 0 0 445.519 4.339 50 30 IIEARN CCCCN1c2ccc(Br)cc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000008920282 556233204 /nfs/dbraw/zinc/23/32/04/556233204.db2.gz AFEFWJLNMABZBO-DMGQTMSCSA-N 0 0 428.326 4.456 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000009086364 556245526 /nfs/dbraw/zinc/24/55/26/556245526.db2.gz WOZWKPAOZOOGLO-FQEVSTJZSA-N 0 0 429.900 4.272 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009109321 556247499 /nfs/dbraw/zinc/24/74/99/556247499.db2.gz LKELBCVRTDGNPJ-QGZVFWFLSA-N 0 0 443.253 4.122 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(O)cc3)ccc2O1 ZINC000009311859 556279979 /nfs/dbraw/zinc/27/99/79/556279979.db2.gz VWHGEWTZRIWNMX-GYCJOSAFSA-N 0 0 441.483 4.494 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009380617 556287158 /nfs/dbraw/zinc/28/71/58/556287158.db2.gz POAYUYOSSYKIEK-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc(Cl)c1O ZINC000009560041 556299466 /nfs/dbraw/zinc/29/94/66/556299466.db2.gz QTTUOYCLTBQQHL-PBHICJAKSA-N 0 0 441.911 4.457 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000013879962 556325091 /nfs/dbraw/zinc/32/50/91/556325091.db2.gz KZTRCVGNIMTQPX-YQMDHOPXSA-N 0 0 429.929 4.495 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000003073734 556337154 /nfs/dbraw/zinc/33/71/54/556337154.db2.gz NMIPIPCJLJOSOJ-HSZRJFAPSA-N 0 0 438.568 4.320 50 30 IIEARN N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000032815223 556407422 /nfs/dbraw/zinc/40/74/22/556407422.db2.gz HNWQWOSUCOBDMP-GOSISDBHSA-N 0 0 438.336 4.047 50 30 IIEARN CNC(=S)N/N=C/c1ccc(OCCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000004545201 556435471 /nfs/dbraw/zinc/43/54/71/556435471.db2.gz BZUAXUCGWYZHPU-PCLIKHOPSA-N 0 0 429.586 4.268 50 30 IIEARN COc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc(Br)c1OCC#N ZINC000015931978 556565450 /nfs/dbraw/zinc/56/54/50/556565450.db2.gz BLGFYWNMDONJJW-LFIBNONCSA-N 0 0 444.310 4.252 50 30 IIEARN COc1cccc(C(=O)ONC(=N)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1 ZINC000033680074 556566785 /nfs/dbraw/zinc/56/67/85/556566785.db2.gz HFRMPLURKFEDDO-UHFFFAOYSA-N 0 0 431.370 4.379 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccccc1F)NCc1c(C)nn(CC)c1C ZINC000032971792 556589856 /nfs/dbraw/zinc/58/98/56/556589856.db2.gz ZPSZGVJHFVPEAI-UHFFFAOYSA-N 0 0 437.519 4.456 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2c(C)nn(C)c2C)cc1 ZINC000032972388 556590557 /nfs/dbraw/zinc/59/05/57/556590557.db2.gz VGLNYDCUXWKUBR-UHFFFAOYSA-N 0 0 433.556 4.451 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc(F)cc2)c(C)n1 ZINC000032973044 556591969 /nfs/dbraw/zinc/59/19/69/556591969.db2.gz JOAQUPGZCMXPOQ-UHFFFAOYSA-N 0 0 436.535 4.205 50 30 IIEARN COc1ccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973628 556594551 /nfs/dbraw/zinc/59/45/51/556594551.db2.gz FLPNQWGGEDZWIY-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccccc1F ZINC000032973672 556594600 /nfs/dbraw/zinc/59/46/00/556594600.db2.gz MFOLQCAHGHRKAT-UHFFFAOYSA-N 0 0 425.483 4.064 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1Cl ZINC000016732494 556631907 /nfs/dbraw/zinc/63/19/07/556631907.db2.gz QCLDTPSRZDCROZ-FQEVSTJZSA-N 0 0 429.900 4.354 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000017095146 556658647 /nfs/dbraw/zinc/65/86/47/556658647.db2.gz WUKGXIZBLAALJT-HOCLYGCPSA-N 0 0 426.856 4.261 50 30 IIEARN CCN(CC)C(=O)Oc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000011866184 556666009 /nfs/dbraw/zinc/66/60/09/556666009.db2.gz XGYFQZUBVOQLFN-WQRHYEAKSA-N 0 0 441.480 4.478 50 30 biogenic IIEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)C=Cc2ccco2)n1 ZINC000018077260 556683371 /nfs/dbraw/zinc/68/33/71/556683371.db2.gz RFDXBIXSJRLBPD-SOFGYWHQSA-N 0 0 446.486 4.147 50 30 IIEARN N#Cc1nc(-c2ccc(COc3ccc4ccccc4c3)o2)oc1N1CCC(C(N)=O)CC1 ZINC000033027185 556704669 /nfs/dbraw/zinc/70/46/69/556704669.db2.gz CLSFNSOZYKYQNK-UHFFFAOYSA-N 0 0 442.475 4.240 50 30 IIEARN CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c(C#N)c1C ZINC000002657274 556802922 /nfs/dbraw/zinc/80/29/22/556802922.db2.gz MAMPCWZIZPRLFP-SOFGYWHQSA-N 0 0 436.436 4.367 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC ZINC000019629819 556832095 /nfs/dbraw/zinc/83/20/95/556832095.db2.gz XBEFAEHXEPAAHX-PEBXRYMYSA-N 0 0 439.533 4.300 50 30 IIEARN CCN(C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)[C@@H](C)c1ccc(C#N)cc1 ZINC000062580739 556836430 /nfs/dbraw/zinc/83/64/30/556836430.db2.gz IZIMUOVRMJWUAL-IBGZPJMESA-N 0 0 439.581 4.265 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000019867340 556934681 /nfs/dbraw/zinc/93/46/81/556934681.db2.gz RPRZMNQTINWBRT-HOYKHHGWSA-N 0 0 433.504 4.238 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019890183 556939323 /nfs/dbraw/zinc/93/93/23/556939323.db2.gz DVEDTBXKCBQTTJ-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1cccc(OC)c1OC ZINC000097104924 556987648 /nfs/dbraw/zinc/98/76/48/556987648.db2.gz AJWVXODHGISZKW-XXBNENTESA-N 0 0 440.492 4.040 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2C)cc(OC)c1OC ZINC000046125688 557037849 /nfs/dbraw/zinc/03/78/49/557037849.db2.gz IPSUMPKHLJEFII-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(Cl)cc2C)cc1 ZINC000046128573 557039352 /nfs/dbraw/zinc/03/93/52/557039352.db2.gz USQWSVNTSNPTSP-UHFFFAOYSA-N 0 0 436.899 4.228 50 30 IIEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(Br)c1)c1ccc(F)c(F)c1 ZINC000046132736 557042660 /nfs/dbraw/zinc/04/26/60/557042660.db2.gz FIWAQVMFCRSHSJ-OAHLLOKOSA-N 0 0 438.272 4.104 50 30 IIEARN CC(C)(C)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1 ZINC000046132670 557042664 /nfs/dbraw/zinc/04/26/64/557042664.db2.gz AXQPPJPKAWCEJS-FQEVSTJZSA-N 0 0 437.540 4.132 50 30 IIEARN COc1ccc(C(C)N=Nc2nc(C)c(C(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000014921600 557121240 /nfs/dbraw/zinc/12/12/40/557121240.db2.gz ZEOKVAIHSSEGOM-FSJBWODESA-N 0 0 425.470 4.457 50 30 IIEARN N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 ZINC000024762298 557135006 /nfs/dbraw/zinc/13/50/06/557135006.db2.gz SXFSMVQVQUKVCR-QGZVFWFLSA-N 0 0 437.908 4.090 50 30 IIEARN COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3sc4c(c3C#N)CCC4)cc2)cc1 ZINC000024776057 557136809 /nfs/dbraw/zinc/13/68/09/557136809.db2.gz NZQQOOMKVKRELS-UHFFFAOYSA-N 0 0 446.532 4.420 50 30 IIEARN Cc1nc(SCC(=O)Nc2ccc(I)cc2)c(C#N)c(C)c1C ZINC000000705910 557140065 /nfs/dbraw/zinc/14/00/65/557140065.db2.gz QHVABHVAWMPGGV-UHFFFAOYSA-N 0 0 437.306 4.214 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C)cc2)cc1F ZINC000009472184 557146943 /nfs/dbraw/zinc/14/69/43/557146943.db2.gz ZZFGJJHNBXNWPQ-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3)C(=O)c3ccccc32)cc1 ZINC000100822161 557188233 /nfs/dbraw/zinc/18/82/33/557188233.db2.gz CENIZCKHJOVFDK-ROMGYVFFSA-N 0 0 432.501 4.456 50 30 IIEARN COc1ccc(S(=O)(=O)NC2=CC(=Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 ZINC000100822273 557188554 /nfs/dbraw/zinc/18/85/54/557188554.db2.gz KFTVVFYWSIUYJI-ROMGYVFFSA-N 0 0 432.501 4.374 50 30 IIEARN NC(=O)COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000100086794 557233721 /nfs/dbraw/zinc/23/37/21/557233721.db2.gz CUZSTJAMVMRJBQ-MDJVAVCCSA-N 0 0 443.528 4.355 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000026458970 557241657 /nfs/dbraw/zinc/24/16/57/557241657.db2.gz OSLWNDRDCGNUIH-HXUWFJFHSA-N 0 0 425.387 4.345 50 30 IIEARN COc1cccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000018195343 557247679 /nfs/dbraw/zinc/24/76/79/557247679.db2.gz HUGHUCLSMAHGEB-HXUWFJFHSA-N 0 0 445.519 4.383 50 30 IIEARN N#Cc1c2c(sc1-n1c([O-])c3onc(-c4ccc(Cl)cc4Cl)c3c1O)CCCC2 ZINC000101278912 557266735 /nfs/dbraw/zinc/26/67/35/557266735.db2.gz XTLVFSYTVGOAPD-WBVHZDCISA-N 0 0 446.315 4.098 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101313428 557272180 /nfs/dbraw/zinc/27/21/80/557272180.db2.gz FQWBYJNUMQTGMI-AYWGPLOBSA-N 0 0 444.462 4.407 50 30 IIEARN COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2C)S/C1=N\c1ccccc1 ZINC000100969663 557280087 /nfs/dbraw/zinc/28/00/87/557280087.db2.gz MTWKHTNDVUZGSW-ISSOZRQYSA-N 0 0 437.565 4.082 50 30 IIEARN O=C(NCc1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o1)c1ccc(Cl)cc1 ZINC000101412459 557284472 /nfs/dbraw/zinc/28/44/72/557284472.db2.gz VMOQGLVJRQOORX-UHFFFAOYSA-N 0 0 437.674 4.281 50 30 IIEARN CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000101503826 557290220 /nfs/dbraw/zinc/29/02/20/557290220.db2.gz RORNBABCNDBEGQ-MOBKVPTQSA-N 0 0 430.435 4.410 50 30 IIEARN C=CCn1c(Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002836938 557312766 /nfs/dbraw/zinc/31/27/66/557312766.db2.gz UEPIWEOAKYUTAL-UHFFFAOYSA-N 0 0 448.508 4.175 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1O ZINC000002874490 557314448 /nfs/dbraw/zinc/31/44/48/557314448.db2.gz JTTRXSBUZPSYTL-UHFFFAOYSA-N 0 0 430.917 4.230 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 ZINC000102433491 557322553 /nfs/dbraw/zinc/32/25/53/557322553.db2.gz NPFCRNGDBAHRFA-AYWGPLOBSA-N 0 0 437.536 4.488 50 30 IIEARN C[C@H](Sc1nnc(-c2cccnc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014244584 557327325 /nfs/dbraw/zinc/32/73/25/557327325.db2.gz VBIQNNHQKZKZOT-LBPRGKRZSA-N 0 0 425.539 4.453 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)CCCc3ccc(Br)s3)CC2)cc1 ZINC000014248242 557329462 /nfs/dbraw/zinc/32/94/62/557329462.db2.gz RDBJBLZGAXIWBP-UHFFFAOYSA-N 0 0 432.387 4.049 50 30 IIEARN CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NC2CCCCC2)C(=O)C1 ZINC000100154786 557337434 /nfs/dbraw/zinc/33/74/34/557337434.db2.gz SVSVFFRUVVTJCL-UHFFFAOYSA-N 0 0 436.552 4.197 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102505683 557339567 /nfs/dbraw/zinc/33/95/67/557339567.db2.gz XWDDUKPDZKYGMW-MRJHHRETSA-N 0 0 434.879 4.366 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)COC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023437998 557354786 /nfs/dbraw/zinc/35/47/86/557354786.db2.gz NFODHERLOPXILU-UHFFFAOYSA-N 0 0 425.532 4.009 50 30 IIEARN C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000023463593 557359574 /nfs/dbraw/zinc/35/95/74/557359574.db2.gz UTHZKWFQTIARMT-SANMLTNESA-N 0 0 439.471 4.007 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102693832 557364621 /nfs/dbraw/zinc/36/46/21/557364621.db2.gz SZPSQGHEHDLBBI-HOGKFDNTSA-N 0 0 432.451 4.241 50 30 IIEARN CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102677166 557367994 /nfs/dbraw/zinc/36/79/94/557367994.db2.gz YQBGRIKYXXXVCY-NHFXJNLRSA-N 0 0 448.500 4.103 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000102797415 557388624 /nfs/dbraw/zinc/38/86/24/557388624.db2.gz DZKMCVKXYJVOOL-HOGKFDNTSA-N 0 0 432.451 4.241 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c(C)c1 ZINC000102797741 557389104 /nfs/dbraw/zinc/38/91/04/557389104.db2.gz ZYYJQXOTTUARKG-MOBKVPTQSA-N 0 0 432.451 4.160 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102801576 557390831 /nfs/dbraw/zinc/39/08/31/557390831.db2.gz KXUCANNYMWJIGG-WOOAAIBNSA-N 0 0 438.823 4.463 50 30 IIEARN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102874730 557396448 /nfs/dbraw/zinc/39/64/48/557396448.db2.gz ODPIHALDMKBXJI-HOGKFDNTSA-N 0 0 445.450 4.280 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102892443 557405868 /nfs/dbraw/zinc/40/58/68/557405868.db2.gz FIHPKVIXYRLVGH-SBXHHDGASA-N 0 0 441.483 4.388 50 30 IIEARN COc1ccc(C/N=C\c2c(=O)n3cccc(C)c3nc2NCc2ccc(OC)cc2)cc1 ZINC000102987173 557413956 /nfs/dbraw/zinc/41/39/56/557413956.db2.gz JNAJTJADVLNFGB-PKAZHMFMSA-N 0 0 442.519 4.251 50 30 IIEARN COc1ccc(CC[NH+]=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000103540270 557438582 /nfs/dbraw/zinc/43/85/82/557438582.db2.gz ZZIZWKIXCHGDGZ-BRJLIKDPSA-N 0 0 446.454 4.464 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000104144574 557451920 /nfs/dbraw/zinc/45/19/20/557451920.db2.gz WNEQPWKSQDJDRG-MOBKVPTQSA-N 0 0 444.443 4.225 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)CCC ZINC000105003980 557471119 /nfs/dbraw/zinc/47/11/19/557471119.db2.gz DVEXCVLMXZPABK-DENIHFKCSA-N 0 0 446.588 4.041 50 30 IIEARN COc1ccc(CNC=C2C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1 ZINC000106479076 557529630 /nfs/dbraw/zinc/52/96/30/557529630.db2.gz MGUIAECUWDCEMO-DBJNPDTESA-N 0 0 432.427 4.457 50 30 IIEARN COc1ccc(CCN2C(N)=C(C#N)[C@]3(c4ccccc4NC3=O)C3=C2CCCC3)cc1 ZINC000108420827 557542788 /nfs/dbraw/zinc/54/27/88/557542788.db2.gz ZLGBBTWJNVRPHZ-LVXARBLLSA-N 0 0 426.520 4.389 50 30 IIEARN COc1cc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2ccncc2)cc(OC)c1OC ZINC000045940468 557548882 /nfs/dbraw/zinc/54/88/82/557548882.db2.gz JXJOAAJTAGZWPH-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COc1cccc(C(=O)N/C(=N/c2ccc(Br)cc2)NCc2ccncc2)c1 ZINC000045940613 557549067 /nfs/dbraw/zinc/54/90/67/557549067.db2.gz ITBHLAVONXEDIY-UHFFFAOYSA-N 0 0 439.313 4.060 50 30 IIEARN N#Cc1ccc(S(=O)(=O)Nc2c(=O)oc3ccccc3c2NCc2ccccc2)cc1 ZINC000045962186 557557146 /nfs/dbraw/zinc/55/71/46/557557146.db2.gz XNPISFIIXCMRKC-UHFFFAOYSA-N 0 0 431.473 4.078 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2[C@@H]1CC=CCC1 ZINC000226620016 557807118 /nfs/dbraw/zinc/80/71/18/557807118.db2.gz FDBBSRGOFHTTJI-BCHFMIIMSA-N 0 0 449.595 4.145 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cccc(OC)c2o1 ZINC000001122780 562920580 /nfs/dbraw/zinc/92/05/80/562920580.db2.gz MAAUGCGFUCVFNI-UHFFFAOYSA-N 0 0 427.511 4.073 50 30 IIEARN C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)N(C)C ZINC000003376207 562935036 /nfs/dbraw/zinc/93/50/36/562935036.db2.gz SLTKVVNFYAYDQU-GFCCVEGCSA-N 0 0 446.989 4.207 50 30 IIEARN N#Cc1ccccc1Cn1c2ccsc2c(=O)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000008593043 562952562 /nfs/dbraw/zinc/95/25/62/562952562.db2.gz UKMDBLHGRDHIMX-UHFFFAOYSA-N 0 0 427.407 4.153 50 30 IIEARN C=CCn1c(C)cc(-c2csc(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)n2)c1C ZINC000010254711 562978650 /nfs/dbraw/zinc/97/86/50/562978650.db2.gz QDKPCNMGHFOSFM-UHFFFAOYSA-N 0 0 433.537 4.222 50 30 IIEARN N#Cc1c2c(sc1NC(=O)Cn1cnc3sc(-c4ccccc4)cc3c1=O)CCC2 ZINC000000935960 568637905 /nfs/dbraw/zinc/63/79/05/568637905.db2.gz KOEJKIIMKBUKCT-UHFFFAOYSA-N 0 0 432.530 4.186 50 30 IIEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC ZINC000086056898 568642239 /nfs/dbraw/zinc/64/22/39/568642239.db2.gz XGGPENXEZPHQCU-KRWDZBQOSA-N 0 0 449.532 4.110 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 ZINC000000959843 568646561 /nfs/dbraw/zinc/64/65/61/568646561.db2.gz YXIOWULYFOCLPX-CQSZACIVSA-N 0 0 432.343 4.209 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1cccc(Oc2ccccc2)c1 ZINC000001009642 568651417 /nfs/dbraw/zinc/65/14/17/568651417.db2.gz LFLUYPGPXPKIJO-IBGZPJMESA-N 0 0 429.476 4.056 50 30 IIEARN COC(=O)[C@]12Sc3ccccc3NC(c3ccccc3)=C1C(=O)C(=O)N2c1ccccc1 ZINC000003772465 568754621 /nfs/dbraw/zinc/75/46/21/568754621.db2.gz QZUYIJVMYNAESD-RUZDIDTESA-N 0 0 442.496 4.101 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C2=O)cc(OC)c1OC ZINC000263586441 568759475 /nfs/dbraw/zinc/75/94/75/568759475.db2.gz UMWOSBYWHWKIIZ-FNMPFJKNSA-N 0 0 448.427 4.363 50 30 biogenic IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000016731466 568792500 /nfs/dbraw/zinc/79/25/00/568792500.db2.gz JCRFLDDBLSWAIN-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016731181 568792550 /nfs/dbraw/zinc/79/25/50/568792550.db2.gz ZLGGLOQXORIUNU-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(CC)cc2)cc1 ZINC000016731556 568792558 /nfs/dbraw/zinc/79/25/58/568792558.db2.gz XULCLGLCJDDYSJ-QHCPKHFHSA-N 0 0 435.520 4.429 50 30 IIEARN C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1Cl ZINC000003659495 568803579 /nfs/dbraw/zinc/80/35/79/568803579.db2.gz RCDCGKBGLSCYBF-RGEXLXHISA-N 0 0 426.925 4.355 50 30 IIEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](CC)C(=O)Nc1nccs1 ZINC000009095980 568817805 /nfs/dbraw/zinc/81/78/05/568817805.db2.gz VZQIVRFVUQUFEY-INIZCTEOSA-N 0 0 429.571 4.029 50 30 IIEARN C=CCN1C(=O)/C(=C/c2c(N(CCC)CCC)nc3c(C)cccn3c2=O)SC1=S ZINC000013806824 568824084 /nfs/dbraw/zinc/82/40/84/568824084.db2.gz IOGFQYAULUGXNX-VKAVYKQESA-N 0 0 442.610 4.017 50 30 IIEARN C=CCn1c(=O)c2c(C3CC3)csc2nc1SCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016046003 568829084 /nfs/dbraw/zinc/82/90/84/568829084.db2.gz MHCPBUBYURSZOD-UHFFFAOYSA-N 0 0 427.507 4.405 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC3 ZINC000000628393 568831865 /nfs/dbraw/zinc/83/18/65/568831865.db2.gz FKKIGRWXFYRCLD-UHFFFAOYSA-N 0 0 442.562 4.125 50 30 IIEARN C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O ZINC000001154974 568833062 /nfs/dbraw/zinc/83/30/62/568833062.db2.gz VUTYHXAFFJWFHR-FYJGNVAPSA-N 0 0 429.501 4.258 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2sc(C)c(C)c2c1=O ZINC000002397874 568835025 /nfs/dbraw/zinc/83/50/25/568835025.db2.gz GZCSGZXGNSBISN-UHFFFAOYSA-N 0 0 445.566 4.009 50 30 IIEARN CCCCCCCCCCCCN(C)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000101016275 568843548 /nfs/dbraw/zinc/84/35/48/568843548.db2.gz JFIRUXFAUDKTKC-UHFFFAOYSA-N 0 0 436.618 4.465 50 30 IIEARN C=CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)OCC ZINC000017096795 568851115 /nfs/dbraw/zinc/85/11/15/568851115.db2.gz RQRRJBLZAGMDRP-UHFFFAOYSA-N 0 0 430.357 4.438 50 30 IIEARN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000334157028 568852506 /nfs/dbraw/zinc/85/25/06/568852506.db2.gz QNIPTXBPAVPKKU-UHFFFAOYSA-O 0 0 426.909 4.179 50 30 IIEARN Cc1ccc(S(=O)(=O)Nc2ccccc2[C@@H](C#Cc2ccccc2)N2CCOCC2)cc1 ZINC000019211928 568853618 /nfs/dbraw/zinc/85/36/18/568853618.db2.gz QBTFFVZEKPTZAR-AREMUKBSSA-N 0 0 446.572 4.221 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C)cc4)CC3)C2=O)cc1 ZINC000020311089 568855999 /nfs/dbraw/zinc/85/59/99/568855999.db2.gz SYYRIFNFHLIECR-HAVVHWLPSA-N 0 0 449.576 4.376 50 30 IIEARN C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)c1ccc(F)cc1 ZINC000032579334 568866141 /nfs/dbraw/zinc/86/61/41/568866141.db2.gz ADKTVOZULNYRFB-UHFFFAOYSA-N 0 0 438.528 4.376 50 30 IIEARN CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1NC=CC(=O)C(F)(F)F ZINC000102884209 568890332 /nfs/dbraw/zinc/89/03/32/568890332.db2.gz WDFMJRXKBZTXMV-GETOMWPZSA-N 0 0 448.397 4.130 50 30 IIEARN O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)NC[C@@H]1CCCO1 ZINC000016524903 568921017 /nfs/dbraw/zinc/92/10/17/568921017.db2.gz UVPSWKHCLJXDCS-UPCLLVRISA-N 0 0 437.565 4.024 50 30 IIEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccccc3OC)S2)c1 ZINC000006512937 568928464 /nfs/dbraw/zinc/92/84/64/568928464.db2.gz QREGOGPCUYKCEB-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccccc4OC)CC3)c2c1 ZINC000064473959 568930007 /nfs/dbraw/zinc/93/00/07/568930007.db2.gz JEJRAVUUXYNQAY-UHFFFAOYSA-N 0 0 430.508 4.369 50 30 IIEARN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1F ZINC000004283082 568939864 /nfs/dbraw/zinc/93/98/64/568939864.db2.gz DTGLJJYEGZBJPT-YDZHTSKRSA-N 0 0 432.860 4.011 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000005918406 568940415 /nfs/dbraw/zinc/94/04/15/568940415.db2.gz NHYFMAWZHFLBOB-HXUWFJFHSA-N 0 0 438.871 4.250 50 30 IIEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167207 568967603 /nfs/dbraw/zinc/96/76/03/568967603.db2.gz VMECUPVWLZMIMB-XMMPIXPASA-N 0 0 429.501 4.049 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@]3(SCCN3C(=O)c3ccccc3)C2=O)c1 ZINC000036166958 568967669 /nfs/dbraw/zinc/96/76/69/568967669.db2.gz KNIOQXWINHKTII-VWLOTQADSA-N 0 0 425.513 4.147 50 30 IIEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3ccco3)c3cc(Cl)ccc32)c1 ZINC000036167384 568967690 /nfs/dbraw/zinc/96/76/90/568967690.db2.gz KXWODQVXMDPIBM-HSZRJFAPSA-N 0 0 449.919 4.393 50 30 IIEARN Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)csc2c1=O ZINC000016844989 569162642 /nfs/dbraw/zinc/16/26/42/569162642.db2.gz XSTDZJJLVMHFRZ-UHFFFAOYSA-N 0 0 432.530 4.264 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c(OC)c1 ZINC000002098946 569179568 /nfs/dbraw/zinc/17/95/68/569179568.db2.gz ZWIVCBCWPDUCHQ-MSXFZWOLSA-N 0 0 446.455 4.442 50 30 biogenic IIEARN C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000002544638 569185892 /nfs/dbraw/zinc/18/58/92/569185892.db2.gz XLVCOIVBUSIRCO-UHFFFAOYSA-N 0 0 437.569 4.432 50 30 IIEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c1OC ZINC000002157877 569187736 /nfs/dbraw/zinc/18/77/36/569187736.db2.gz UUHAPRINZWFXOG-QRVIBDJDSA-N 0 0 446.455 4.442 50 30 biogenic IIEARN CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C)cc3C)CC(=O)N2C)cc1 ZINC000002212433 569201761 /nfs/dbraw/zinc/20/17/61/569201761.db2.gz ICARRPUHORFNIH-FYTMPNSFSA-N 0 0 439.537 4.070 50 30 IIEARN COc1ccc(C=NNC2=N/C(=C\c3ccc(Br)cc3)C(=O)S2)cc1OC ZINC000252629418 569203872 /nfs/dbraw/zinc/20/38/72/569203872.db2.gz UFKLADNRBHAZNS-NLQQPMSPSA-N 0 0 446.326 4.060 50 30 IIEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)NC(=NN=C(C)c3ccc(Cl)cc3)S2)c1 ZINC000252632413 569204869 /nfs/dbraw/zinc/20/48/69/569204869.db2.gz VSXFWRNNVUDVKJ-SFHVURJKSA-N 0 0 444.944 4.079 50 30 IIEARN COc1cccc(C=NNS(=O)(=O)c2ccccc2)c1OCc1ccccc1Cl ZINC000252632668 569205032 /nfs/dbraw/zinc/20/50/32/569205032.db2.gz VWHDNVUDRRRJCN-UHFFFAOYSA-N 0 0 430.913 4.240 50 30 IIEARN C[C@@H](NC(=O)Cn1cc(C#N)c(=O)c2cc(F)c(F)c(F)c21)c1cccc2ccccc21 ZINC000253425454 569267258 /nfs/dbraw/zinc/26/72/58/569267258.db2.gz CECHMZRPBJTSQA-CYBMUJFWSA-N 0 0 435.405 4.321 50 30 IIEARN CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccc(-c2nc3ccccc3s2)cc1 ZINC000008437866 569289767 /nfs/dbraw/zinc/28/97/67/569289767.db2.gz LQNPTFRJCYWNTE-QPLCGJKRSA-N 0 0 431.477 4.418 50 30 IIEARN COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)COCC3)cc1 ZINC000008706675 569290083 /nfs/dbraw/zinc/29/00/83/569290083.db2.gz SCSKKUVUKDQRGD-UHFFFAOYSA-N 0 0 431.517 4.432 50 30 IIEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 ZINC000002392549 569297966 /nfs/dbraw/zinc/29/79/66/569297966.db2.gz CQTZLBIFQNWOPL-CCVNUDIWSA-N 0 0 437.507 4.203 50 30 IIEARN O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1CCC1=CCCCC1 ZINC000002416002 569301503 /nfs/dbraw/zinc/30/15/03/569301503.db2.gz MEVPJYJKAQYTKZ-MUFRIFMGSA-N 0 0 449.518 4.462 50 30 IIEARN C[C@H](NC(=O)c1cnc(C(F)(F)F)nc1)c1ccc(Br)cc1OCCCO ZINC000328592167 569317189 /nfs/dbraw/zinc/31/71/89/569317189.db2.gz FQPQPCYRUNERHN-JTQLQIEISA-N 0 0 448.239 4.085 50 30 IIEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000020006060 569332321 /nfs/dbraw/zinc/33/23/21/569332321.db2.gz QFEOZEQOEIUKDM-UHFFFAOYSA-N 0 0 426.480 4.488 50 30 IIEARN CN1C/C(=C\c2ccc(Br)o2)C(=O)/C(=C\c2ccc(Br)o2)C1 ZINC000020115351 569334998 /nfs/dbraw/zinc/33/49/98/569334998.db2.gz XJJPXFTVEZGTOZ-NAKBGQTNSA-N 0 0 427.092 4.379 50 30 IIEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000002616363 569410140 /nfs/dbraw/zinc/41/01/40/569410140.db2.gz OAINUGBTEQEQCD-UHFFFAOYSA-N 0 0 440.956 4.378 50 30 IIEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 ZINC000002622554 569411162 /nfs/dbraw/zinc/41/11/62/569411162.db2.gz YSQOMSKJWRUKJP-XDHUDOTRSA-N 0 0 434.565 4.152 50 30 IIEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 ZINC000002621660 569411220 /nfs/dbraw/zinc/41/12/20/569411220.db2.gz CVSWOSLDPSDUNK-UHFFFAOYSA-N 0 0 436.961 4.258 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccccc1F ZINC000002624652 569411506 /nfs/dbraw/zinc/41/15/06/569411506.db2.gz QOSSGGWNDNUVBE-UHFFFAOYSA-N 0 0 431.424 4.048 50 30 IIEARN N#Cc1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)CCCC2 ZINC000002699300 569416981 /nfs/dbraw/zinc/41/69/81/569416981.db2.gz FSKLLEPHQRBRBX-UHFFFAOYSA-N 0 0 443.594 4.316 50 30 IIEARN O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002731398 569419363 /nfs/dbraw/zinc/41/93/63/569419363.db2.gz BLVNQFXAXUZBCU-UHFFFAOYSA-N 0 0 434.655 4.049 50 30 IIEARN Cc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(C(=O)NCc3ccccc3)s2)n1 ZINC000029589865 569431409 /nfs/dbraw/zinc/43/14/09/569431409.db2.gz JZQCZZQGQWXUBN-UHFFFAOYSA-N 0 0 449.483 4.354 50 30 IIEARN CCCn1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c2ccccc21 ZINC000058024019 569445457 /nfs/dbraw/zinc/44/54/57/569445457.db2.gz ZODJXEJATALRNJ-UHFFFAOYSA-N 0 0 444.514 4.193 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)=O)nc2sc(C)c(C)c2c1=O ZINC000003319335 569445885 /nfs/dbraw/zinc/44/58/85/569445885.db2.gz WCKKAABYMJWPBO-UHFFFAOYSA-N 0 0 427.551 4.194 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccncc3)CC(=O)O4)C2=O)c1OC ZINC000218108211 569456399 /nfs/dbraw/zinc/45/63/99/569456399.db2.gz FORQLRJDVPBJAB-BRLDDBHUSA-N 0 0 429.428 4.156 50 30 biogenic IIEARN COc1cc(CN=Nc2ncnc3sc4c(c32)CCCC4)cc(Br)c1O ZINC000004091300 569458910 /nfs/dbraw/zinc/45/89/10/569458910.db2.gz IGUFMPHHYJTNCJ-GZIVZEMBSA-N 0 0 433.331 4.493 50 30 IIEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)c(OC)c1 ZINC000038653645 569465785 /nfs/dbraw/zinc/46/57/85/569465785.db2.gz NMLAIVGFJJRDDB-UHFFFAOYSA-N 0 0 434.471 4.118 50 30 IIEARN O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(=O)Nc1ccc(F)cc1 ZINC000008709158 569470756 /nfs/dbraw/zinc/47/07/56/569470756.db2.gz GDLATKPKRXCYSJ-UHFFFAOYSA-N 0 0 437.315 4.030 50 30 IIEARN COc1ccccc1/C=C/C(=O)c1cc(Br)ccc1OC(=O)N1CCOCC1 ZINC000008739920 569472779 /nfs/dbraw/zinc/47/27/79/569472779.db2.gz KCGCWZPLGUBIOI-SOFGYWHQSA-N 0 0 446.297 4.185 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000008837822 569478250 /nfs/dbraw/zinc/47/82/50/569478250.db2.gz LPVYQBNMLKGFOM-JOCHJYFZSA-N 0 0 449.459 4.171 50 30 IIEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000008844461 569478589 /nfs/dbraw/zinc/47/85/89/569478589.db2.gz ZOCQPNXCQPSZCS-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN CC(N=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1)c1ccccc1 ZINC000008872641 569481021 /nfs/dbraw/zinc/48/10/21/569481021.db2.gz JNEVEFZNXPQSJF-JVWAILMASA-N 0 0 432.488 4.350 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000008916646 569485778 /nfs/dbraw/zinc/48/57/78/569485778.db2.gz GMFJYRHQWCZTBK-ATVHPVEESA-N 0 0 426.450 4.147 50 30 IIEARN CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)NC2CCCCC2)cc1 ZINC000008951452 569489876 /nfs/dbraw/zinc/48/98/76/569489876.db2.gz ZPLUIBUKWQQWPS-SDLXJUDFSA-N 0 0 449.646 4.258 50 30 IIEARN C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1C1CCCCC1 ZINC000009050632 569498605 /nfs/dbraw/zinc/49/86/05/569498605.db2.gz FUWKBWZLLTYLHO-UHFFFAOYSA-N 0 0 427.574 4.051 50 30 IIEARN O=C(COc1ccccc1)N=C(NC(=O)COc1ccccc1)Nc1nc2ccccc2o1 ZINC000009057614 569499178 /nfs/dbraw/zinc/49/91/78/569499178.db2.gz IFSDWCAGYRPCAN-UHFFFAOYSA-N 0 0 444.447 4.237 50 30 IIEARN C=CCOc1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 ZINC000009094962 569501295 /nfs/dbraw/zinc/50/12/95/569501295.db2.gz SFYAKWQQTCPIGP-UHFFFAOYSA-N 0 0 436.533 4.470 50 30 IIEARN C=CCn1c(C)cc(-c2csc(NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)n2)c1C ZINC000009126252 569504850 /nfs/dbraw/zinc/50/48/50/569504850.db2.gz AMYAGHXYBXKDOU-IBGZPJMESA-N 0 0 434.565 4.402 50 30 IIEARN CN(C(=O)COC(=O)CCCSc1nc2ccccc2s1)C1(C#N)CCCCC1 ZINC000009179520 569509819 /nfs/dbraw/zinc/50/98/19/569509819.db2.gz ADDJDESBKLCCQX-UHFFFAOYSA-N 0 0 431.583 4.397 50 30 IIEARN CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000009186509 569510202 /nfs/dbraw/zinc/51/02/02/569510202.db2.gz JGBFUZUYWWHYCB-HKOYGPOVSA-N 0 0 445.932 4.225 50 30 IIEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000009193967 569510860 /nfs/dbraw/zinc/51/08/60/569510860.db2.gz VKEMDJZYPQQJIZ-UHFFFAOYSA-N 0 0 447.512 4.428 50 30 IIEARN CCn1c2ccccc2nc1SCC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1 ZINC000009201934 569511218 /nfs/dbraw/zinc/51/12/18/569511218.db2.gz ORHKJINXONHWIE-KRWDZBQOSA-N 0 0 437.569 4.256 50 30 IIEARN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000009242411 569514693 /nfs/dbraw/zinc/51/46/93/569514693.db2.gz FPVJQPKPKQFLCM-HSZRJFAPSA-N 0 0 444.487 4.355 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5OC)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000009252886 569516078 /nfs/dbraw/zinc/51/60/78/569516078.db2.gz JPBLKDWZLDAXBY-OAQYLSRUSA-N 0 0 442.475 4.196 50 30 IIEARN C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000009302746 569520913 /nfs/dbraw/zinc/52/09/13/569520913.db2.gz SLUMULRKNKHKBH-OAHLLOKOSA-N 0 0 429.571 4.236 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccc(O)c3)ccc2O1 ZINC000009312397 569521829 /nfs/dbraw/zinc/52/18/29/569521829.db2.gz SRCPAGJZQCPCSI-UPCLLVRISA-N 0 0 441.483 4.494 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(COc5ccccc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000009348315 569524454 /nfs/dbraw/zinc/52/44/54/569524454.db2.gz FXEMHYNCBKNXCH-QFIPXVFZSA-N 0 0 442.475 4.099 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(-c5ccccc5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000009348850 569524560 /nfs/dbraw/zinc/52/45/60/569524560.db2.gz HSTUVXPQHUGVJJ-NRFANRHFSA-N 0 0 442.475 4.196 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1 ZINC000009357203 569525546 /nfs/dbraw/zinc/52/55/46/569525546.db2.gz VCCJMTPYRURVLM-OAQYLSRUSA-N 0 0 427.472 4.228 50 30 IIEARN Cc1c(C#N)c(NC(=O)c2ccc([N+](=O)[O-])s2)sc1Cc1ccc2c(c1)OCO2 ZINC000009390679 569528688 /nfs/dbraw/zinc/52/86/88/569528688.db2.gz WHYFKOXOINRWGA-UHFFFAOYSA-N 0 0 427.463 4.470 50 30 IIEARN CN(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009427664 569533404 /nfs/dbraw/zinc/53/34/04/569533404.db2.gz DPTMFBZPXHGXRE-NRFANRHFSA-N 0 0 447.447 4.032 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5cccs5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000009429119 569533688 /nfs/dbraw/zinc/53/36/88/569533688.db2.gz LAADNMORTXLYTC-GOSISDBHSA-N 0 0 430.489 4.393 50 30 IIEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O ZINC000009464756 569537783 /nfs/dbraw/zinc/53/77/83/569537783.db2.gz KBDLAHYXLYWDJL-CYBMUJFWSA-N 0 0 430.847 4.393 50 30 IIEARN C=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O ZINC000009474207 569539029 /nfs/dbraw/zinc/53/90/29/569539029.db2.gz BRMOVMMOZSEQLO-FQEVSTJZSA-N 0 0 449.576 4.092 50 30 IIEARN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(C#N)cc2)cc1 ZINC000009491175 569540318 /nfs/dbraw/zinc/54/03/18/569540318.db2.gz AHPIMRJPOWJSIH-XMMPIXPASA-N 0 0 439.471 4.102 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3cccs3)o2)c1C#N ZINC000009494026 569540797 /nfs/dbraw/zinc/54/07/97/569540797.db2.gz JNFGITMLDDWAPJ-UHFFFAOYSA-N 0 0 439.522 4.460 50 30 IIEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2Cc2ccccc2)c1C#N ZINC000009577805 569548258 /nfs/dbraw/zinc/54/82/58/569548258.db2.gz LRTSBQCAMTVZJH-UHFFFAOYSA-N 0 0 449.584 4.247 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 ZINC000009632830 569554081 /nfs/dbraw/zinc/55/40/81/569554081.db2.gz YUKSSNHVJXDINN-HNNXBMFYSA-N 0 0 439.606 4.492 50 30 IIEARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O ZINC000009670828 569558400 /nfs/dbraw/zinc/55/84/00/569558400.db2.gz XATLABYRRMJJGJ-MRDQGFSESA-N 0 0 445.519 4.267 50 30 IIEARN N#CC1(NC(=O)COC(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CCCCC1 ZINC000009672224 569558748 /nfs/dbraw/zinc/55/87/48/569558748.db2.gz KGPGYZRBWKUNEQ-UHFFFAOYSA-N 0 0 448.548 4.355 50 30 IIEARN N#Cc1c(NC(=O)COC(=O)c2cccc(Br)c2)sc2c1CCCCC2 ZINC000009713712 569562652 /nfs/dbraw/zinc/56/26/52/569562652.db2.gz IYWMFRFTGJZFSW-UHFFFAOYSA-N 0 0 433.327 4.447 50 30 IIEARN COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2C(=O)CC(C)(C)CC2=N3)cc1 ZINC000009731767 569564706 /nfs/dbraw/zinc/56/47/06/569564706.db2.gz BPSJFLIOVYLCSM-JOCHJYFZSA-N 0 0 444.491 4.341 50 30 IIEARN CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(C)=O)[C@@H](Sc1ccccc1)CC2 ZINC000009943190 569574069 /nfs/dbraw/zinc/57/40/69/569574069.db2.gz YUIDIOPDAPTYIF-FVOSJULTSA-N 0 0 446.550 4.258 50 30 IIEARN CCCOc1ccc(Br)cc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2ncnn21 ZINC000009970890 569576241 /nfs/dbraw/zinc/57/62/41/569576241.db2.gz FXWYMLAVXJPJQI-SFHVURJKSA-N 0 0 431.334 4.488 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102806255 123676520 /nfs/dbraw/zinc/67/65/20/123676520.db2.gz LQSPIZNHMAEIMB-AYWGPLOBSA-N 0 0 444.487 4.111 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1cccc(OC)c1OC ZINC000097104920 517688925 /nfs/dbraw/zinc/68/89/25/517688925.db2.gz AJWVXODHGISZKW-WMZHIEFXSA-N 0 0 440.492 4.040 50 30 IIEARN C#CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 ZINC000002122535 518328552 /nfs/dbraw/zinc/32/85/52/518328552.db2.gz LAIUJDPNEPRHQM-QFIPXVFZSA-N 0 0 432.505 4.107 50 30 IIEARN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000009446174 518463086 /nfs/dbraw/zinc/46/30/86/518463086.db2.gz HWXWJFHLYQIWLN-LGUFXXKBSA-N 0 0 449.532 4.027 50 30 IIEARN C=CCC(O)(CC=C)CNC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 ZINC000012303454 518686780 /nfs/dbraw/zinc/68/67/80/518686780.db2.gz YZHYNNHIROREIV-UHFFFAOYSA-N 0 0 429.948 4.125 50 30 IIEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 ZINC000012205157 518688597 /nfs/dbraw/zinc/68/85/97/518688597.db2.gz JAPQEFGPMHQVDO-FQRUVTKNSA-N 0 0 434.580 4.199 50 30 IIEARN C=CCN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000012977302 518735898 /nfs/dbraw/zinc/73/58/98/518735898.db2.gz MCPNBUKWESWCFR-IBGZPJMESA-N 0 0 435.461 4.019 50 30 IIEARN C=CCN(C(=O)[C@H](C)n1nc(-c2cccc(OC)c2)c2c(C)onc2c1=O)c1ccccc1 ZINC000064842486 518736859 /nfs/dbraw/zinc/73/68/59/518736859.db2.gz OUYKERFEHJJJFJ-INIZCTEOSA-N 0 0 444.491 4.149 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)CC ZINC000036116036 518748296 /nfs/dbraw/zinc/74/82/96/518748296.db2.gz HFOKDEUGWFPQJH-IBGZPJMESA-N 0 0 432.973 4.331 50 30 IIEARN C=CCN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000009914077 518756987 /nfs/dbraw/zinc/75/69/87/518756987.db2.gz TZHSEOQSYVOYDI-UHFFFAOYSA-N 0 0 426.460 4.138 50 30 IIEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1)C(=O)c1cccs1 ZINC000036030556 518793458 /nfs/dbraw/zinc/79/34/58/518793458.db2.gz ZFBQBWQEETYYEV-UHFFFAOYSA-N 0 0 441.578 4.082 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000009041357 518835160 /nfs/dbraw/zinc/83/51/60/518835160.db2.gz FHRRRISOPWNDFT-SFHVURJKSA-N 0 0 428.282 4.222 50 30 IIEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(OC)c1 ZINC000009070953 518835762 /nfs/dbraw/zinc/83/57/62/518835762.db2.gz SFGYTTWWURRBJI-SFHVURJKSA-N 0 0 428.282 4.222 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccc(OC)cc1 ZINC000000996846 518843450 /nfs/dbraw/zinc/84/34/50/518843450.db2.gz CNSMNVKZSMPCEJ-KHUIZHDGSA-N 0 0 437.521 4.044 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@](O)([C@H](C)C(=O)c2ccc(Cl)cc2)C1=O ZINC000009948500 518874938 /nfs/dbraw/zinc/87/49/38/518874938.db2.gz IHRHPZUHHAIESQ-MPBGBICISA-N 0 0 434.717 4.342 50 30 IIEARN C=CCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000037276777 518938618 /nfs/dbraw/zinc/93/86/18/518938618.db2.gz ZLFIIRAEPLLWAL-UHFFFAOYSA-N 0 0 432.351 4.308 50 30 IIEARN C=CCOC[C@H](O)CN(Cc1ccccc1F)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146546 518995442 /nfs/dbraw/zinc/99/54/42/518995442.db2.gz FEGVXVDZMPGKAO-RTWAWAEBSA-N 0 0 432.923 4.038 50 30 IIEARN C=CCOc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC ZINC000040017343 519025109 /nfs/dbraw/zinc/02/51/09/519025109.db2.gz RPLPLLBUQOXWQD-UHFFFAOYSA-N 0 0 435.446 4.026 50 30 IIEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000009524332 519079877 /nfs/dbraw/zinc/07/98/77/519079877.db2.gz CJSXMFIRBJITNA-GOSISDBHSA-N 0 0 436.581 4.315 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCc2cccc(C)c2)cc1 ZINC000046017762 519080075 /nfs/dbraw/zinc/08/00/75/519080075.db2.gz LEXYYRDODQGSDS-HXUWFJFHSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)C[C@H](C(C)C)OC3 ZINC000002304723 519092146 /nfs/dbraw/zinc/09/21/46/519092146.db2.gz ZGRLVTNPFQUDGV-MRXNPFEDSA-N 0 0 438.578 4.470 50 30 IIEARN C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000009944565 519205684 /nfs/dbraw/zinc/20/56/84/519205684.db2.gz INESBAHSMBGINR-INIZCTEOSA-N 0 0 448.658 4.198 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O ZINC000012766789 519209812 /nfs/dbraw/zinc/20/98/12/519209812.db2.gz WZGCFLGEUZZFTP-DUXBZUBYSA-N 0 0 437.609 4.396 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2sc(C)c(C)c2c1=O ZINC000002368692 519226471 /nfs/dbraw/zinc/22/64/71/519226471.db2.gz HBLGUZAJIQVVGE-UHFFFAOYSA-N 0 0 429.567 4.390 50 30 IIEARN C=CCn1c2c(c(=O)[nH]c1=S)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 ZINC000012379158 519258940 /nfs/dbraw/zinc/25/89/40/519258940.db2.gz XVVCDOWVVNTIAF-UHFFFAOYSA-N 0 0 434.365 4.284 50 30 IIEARN CC(C)Cn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2ccc(C(C)C)cc2)c1=O ZINC000034694267 519483682 /nfs/dbraw/zinc/48/36/82/519483682.db2.gz KNIXWOHCELYVQC-UHFFFAOYSA-N 0 0 441.535 4.048 50 30 IIEARN CCCCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1 ZINC000053319150 520029417 /nfs/dbraw/zinc/02/94/17/520029417.db2.gz YBQOJICWAAAWTB-UHFFFAOYSA-N 0 0 428.602 4.325 50 30 IIEARN CCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](O)c1ccccc1 ZINC000098000453 520039522 /nfs/dbraw/zinc/03/95/22/520039522.db2.gz XLYHLNVORVAILU-PKTZIBPZSA-N 0 0 447.597 4.279 50 30 IIEARN CCOP(=O)(OCC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000025559912 520241803 /nfs/dbraw/zinc/24/18/03/520241803.db2.gz ZUXILRATYSPPJI-NSHDSACASA-N 0 0 425.654 4.354 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000016247077 520431872 /nfs/dbraw/zinc/43/18/72/520431872.db2.gz FSCBCPLIORIVAR-IRLDBZIGSA-N 0 0 439.483 4.372 50 30 IIEARN CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1 ZINC000013470791 520438853 /nfs/dbraw/zinc/43/88/53/520438853.db2.gz PCSOSCOHHHRAHF-JOCHJYFZSA-N 0 0 429.476 4.044 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cccc(F)c2O)C1=O ZINC000036301327 520534191 /nfs/dbraw/zinc/53/41/91/520534191.db2.gz DALUOMNWOOSSQO-LICLKQGHSA-N 0 0 445.468 4.092 50 30 IIEARN CCOc1c(I)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC ZINC000015799991 520608925 /nfs/dbraw/zinc/60/89/25/520608925.db2.gz ZPLLKXYKHVGEPX-ZROIWOOFSA-N 0 0 449.244 4.043 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1 ZINC000012418722 520847751 /nfs/dbraw/zinc/84/77/51/520847751.db2.gz HVCCYQDMRMMNHO-FMIVXFBMSA-N 0 0 446.482 4.217 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1C ZINC000013131039 520861123 /nfs/dbraw/zinc/86/11/23/520861123.db2.gz PLVZTTYANIEOSI-JOCHJYFZSA-N 0 0 438.524 4.184 50 30 IIEARN CCN(CC)c1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005225686 520924084 /nfs/dbraw/zinc/92/40/84/520924084.db2.gz VZHJVCLSYBHMJI-YKSBVNFPSA-N 0 0 438.568 4.223 50 30 biogenic IIEARN CCOc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@H]3c2ccc(O)cc2)cc1 ZINC000064775592 521120636 /nfs/dbraw/zinc/12/06/36/521120636.db2.gz XQNMVBQJCLKWPB-HSZRJFAPSA-N 0 0 444.491 4.262 50 30 IIEARN CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000020828953 521310732 /nfs/dbraw/zinc/31/07/32/521310732.db2.gz WSFSSWKPZAXHMC-UHFFFAOYSA-N 0 0 438.597 4.419 50 30 IIEARN CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1 ZINC000020486698 521501953 /nfs/dbraw/zinc/50/19/53/521501953.db2.gz NKMKKOOBGIYRSC-UHFFFAOYSA-N 0 0 436.946 4.351 50 30 IIEARN CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCOC ZINC000009272135 521589998 /nfs/dbraw/zinc/58/99/98/521589998.db2.gz ZDZPTSUCMIWWCL-QFIPXVFZSA-N 0 0 439.508 4.017 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973081 521650527 /nfs/dbraw/zinc/65/05/27/521650527.db2.gz CBILQKRZIUZNQB-UHFFFAOYSA-N 0 0 435.528 4.017 50 30 IIEARN COc1cc(/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cc(OC)c1OC ZINC000020617687 521937667 /nfs/dbraw/zinc/93/76/67/521937667.db2.gz VRSRNXWPYMJTHT-GQCTYLIASA-N 0 0 445.265 4.477 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc4c3CN(Cc3ccco3)CO4)C2=O)cc(OC)c1OC ZINC000013691451 521968516 /nfs/dbraw/zinc/96/85/16/521968516.db2.gz HCGBQHREGGLYLW-UKWGHVSLSA-N 0 0 449.459 4.274 50 30 IIEARN COC(=O)c1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000016011790 522168608 /nfs/dbraw/zinc/16/86/08/522168608.db2.gz JWZUKYIVAFRKAJ-YTFSRNRJSA-N 0 0 439.515 4.490 50 30 IIEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccco2)C4=O)cc(OC)c1O ZINC000253414701 522926133 /nfs/dbraw/zinc/92/61/33/522926133.db2.gz YHALNOBSVNJECD-HNIBHBHRSA-N 0 0 434.400 4.060 50 30 biogenic IIEARN COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)ccc1OC(C)C ZINC000013568615 522956050 /nfs/dbraw/zinc/95/60/50/522956050.db2.gz XIHFYSPSSKUOCR-QZTJIDSGSA-N 0 0 449.503 4.215 50 30 IIEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000013147155 522969112 /nfs/dbraw/zinc/96/91/12/522969112.db2.gz KKDWWLXJDHYFLJ-HXUWFJFHSA-N 0 0 447.491 4.168 50 30 IIEARN CCc1oc2ccccc2c1C=CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012905972 523006074 /nfs/dbraw/zinc/00/60/74/523006074.db2.gz OLKILMXZSUIJQM-OUKQBFOZSA-N 0 0 437.521 4.118 50 30 IIEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000014606339 523326923 /nfs/dbraw/zinc/32/69/23/523326923.db2.gz ZMLRBYYJXIJMPW-XMMPIXPASA-N 0 0 437.540 4.049 50 30 IIEARN COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1 ZINC000009304440 523367380 /nfs/dbraw/zinc/36/73/80/523367380.db2.gz CXWQVKRFQRKSBV-MWLSYYOVSA-N 0 0 441.495 4.029 50 30 IIEARN COc1ccc(Br)cc1[C@@H]1[C@@H](C(C)=O)N2c3ccccc3C=C[C@@H]2C1(C#N)C#N ZINC000008448510 523510849 /nfs/dbraw/zinc/51/08/49/523510849.db2.gz VUSNCTCZOOUHEM-YPAWHYETSA-N 0 0 448.320 4.448 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(OC)c1 ZINC000013690909 523566103 /nfs/dbraw/zinc/56/61/03/523566103.db2.gz MSXRFDPBRPCSMX-QFIPXVFZSA-N 0 0 448.450 4.016 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2cccc(C)c2)Nc2cc(OC)cc(OC)c2)c1C ZINC000032971917 523642371 /nfs/dbraw/zinc/64/23/71/523642371.db2.gz GCIRLERVBAQLOC-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1 ZINC000102802640 523810570 /nfs/dbraw/zinc/81/05/70/523810570.db2.gz WHCBMPVWLMABQL-MRXNPFEDSA-N 0 0 435.867 4.089 50 30 IIEARN COc1ccc(CNC=C2C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 ZINC000020558842 524016760 /nfs/dbraw/zinc/01/67/60/524016760.db2.gz QUAUYMIMIBMGGZ-LFVJCYFKSA-N 0 0 448.544 4.168 50 30 IIEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2ccc(Br)cc2)cc1 ZINC000013617223 524020527 /nfs/dbraw/zinc/02/05/27/524020527.db2.gz RVHLVLSDGMTVBY-APOTWCRESA-N 0 0 432.343 4.312 50 30 IIEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccccc2)cc1 ZINC000013574727 524163727 /nfs/dbraw/zinc/16/37/27/524163727.db2.gz RGGTVUPSBWMWQD-QFIPXVFZSA-N 0 0 438.487 4.255 50 30 IIEARN Cc1ccc(C2=CSC3=C(C(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CCN23)cc1 ZINC000013145842 524230956 /nfs/dbraw/zinc/23/09/56/524230956.db2.gz BNIYLCMIANAASI-UHFFFAOYSA-N 0 0 426.563 4.091 50 30 IIEARN Cc1cc(C)n2nc(CCCNc3nc(C(F)(F)F)nc4ccccc43)c(C#N)c2n1 ZINC000032913369 524570615 /nfs/dbraw/zinc/57/06/15/524570615.db2.gz CZWWJAHCHUEBNI-UHFFFAOYSA-N 0 0 425.418 4.225 50 30 IIEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2cccc(C(F)(F)F)c2)S1 ZINC000012575941 524623146 /nfs/dbraw/zinc/62/31/46/524623146.db2.gz NFRBCGMNNCSQIX-PWEHGMCJSA-N 0 0 437.443 4.304 50 30 IIEARN COc1ccc(NC(=S)N/N=C2\C[C@](C)(c3cccnc3)Oc3ccc(O)cc32)cc1 ZINC000020683655 524665170 /nfs/dbraw/zinc/66/51/70/524665170.db2.gz JSMLRVCHZXAMAO-SLSCBCEPSA-N 0 0 434.521 4.184 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c1 ZINC000054333089 524799695 /nfs/dbraw/zinc/79/96/95/524799695.db2.gz XRICFLWMPOMRIC-FMCGGJTJSA-N 0 0 444.487 4.376 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)c1 ZINC000013687540 524800652 /nfs/dbraw/zinc/80/06/52/524800652.db2.gz WOGLFZRXPALYNF-FMCGGJTJSA-N 0 0 430.460 4.067 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000008414746 524889422 /nfs/dbraw/zinc/88/94/22/524889422.db2.gz LGRHBFBWNCWJMV-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN COc1ccc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccccc4)cnn32)c1 ZINC000064874223 524891715 /nfs/dbraw/zinc/89/17/15/524891715.db2.gz OXASIZLTQYLORI-HSZRJFAPSA-N 0 0 444.491 4.175 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000688549 524911867 /nfs/dbraw/zinc/91/18/67/524911867.db2.gz XDMXAGBKZMJCJN-QHCPKHFHSA-N 0 0 433.508 4.014 50 30 IIEARN Cc1ccccc1-c1cc(NC(=O)C(=O)Nc2ccc(CCN3CCOC3=O)cc2)n[nH]1 ZINC000328596743 525000887 /nfs/dbraw/zinc/00/08/87/525000887.db2.gz XKIGOVTXSJFBCX-UHFFFAOYSA-N 0 0 433.468 4.256 50 30 IIEARN Cc1cc(N2CCN(CC#N)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 ZINC000021150403 525077765 /nfs/dbraw/zinc/07/77/65/525077765.db2.gz POEZSNZRLSIIEE-UHFFFAOYSA-N 0 0 434.853 4.023 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccccc2)cc1OC ZINC000102801715 525213591 /nfs/dbraw/zinc/21/35/91/525213591.db2.gz JHXGSQPXEZCNIZ-SBXHHDGASA-N 0 0 443.499 4.368 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000002740262 525219622 /nfs/dbraw/zinc/21/96/22/525219622.db2.gz IXDACSAVGXMERU-XMMPIXPASA-N 0 0 433.504 4.285 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)cc1OC ZINC000018198767 525226742 /nfs/dbraw/zinc/22/67/42/525226742.db2.gz KOXYWXJIUMFQER-OAQYLSRUSA-N 0 0 449.536 4.005 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 ZINC000064874084 525227127 /nfs/dbraw/zinc/22/71/27/525227127.db2.gz SZVJODASZALCPQ-JOCHJYFZSA-N 0 0 432.455 4.305 50 30 IIEARN COc1ccc([C@@H]2c3c(C)noc3NC3=C2C(=O)C[C@@H](c2ccc(O)c(OC)c2)C3)cc1O ZINC000033321151 525277024 /nfs/dbraw/zinc/27/70/24/525277024.db2.gz NOMOXJQEHMDEST-NPMXOYFQSA-N 0 0 448.475 4.370 50 30 IIEARN COc1ccc([C@@H]2c3c4nc(Cc5ccccc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000008994284 525278588 /nfs/dbraw/zinc/27/85/88/525278588.db2.gz IKMGINFRJSZFPG-QFIPXVFZSA-N 0 0 438.487 4.255 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000027547031 525384898 /nfs/dbraw/zinc/38/48/98/525384898.db2.gz JXSBCQZNKSNBRX-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN COc1ccc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000012347019 525440712 /nfs/dbraw/zinc/44/07/12/525440712.db2.gz NARPXWHHAKVUDL-OAQYLSRUSA-N 0 0 445.519 4.383 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5ccc(F)cc5)nn4cnc3OC(C)=C2C(C)=O)cc1 ZINC000009253268 525440838 /nfs/dbraw/zinc/44/08/38/525440838.db2.gz KPVJFFOHZBIFTG-HXUWFJFHSA-N 0 0 430.439 4.326 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5ccc(F)cc5)nn4cnc3OC3=C2C(=O)CCC3)cc1 ZINC000013574323 525440962 /nfs/dbraw/zinc/44/09/62/525440962.db2.gz AXEHMAWZXHUYRK-HXUWFJFHSA-N 0 0 442.450 4.470 50 30 IIEARN Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc32)cc1 ZINC000097406715 525517976 /nfs/dbraw/zinc/51/79/76/525517976.db2.gz QHFJOXBQDXUAQC-NBVRZTHBSA-N 0 0 434.473 4.378 50 30 IIEARN C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000009665097 525885736 /nfs/dbraw/zinc/88/57/36/525885736.db2.gz MTJMEZJZEKMJRO-NSHDSACASA-N 0 0 426.778 4.180 50 30 IIEARN CSc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973678 526106549 /nfs/dbraw/zinc/10/65/49/526106549.db2.gz HCMMVSBCQFWNIS-UHFFFAOYSA-N 0 0 439.560 4.339 50 30 IIEARN Cc1cc(Br)cc2c1NC(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)NC1=O ZINC000100792238 526159740 /nfs/dbraw/zinc/15/97/40/526159740.db2.gz RACUWVGRLGWIHH-SQFISAMPSA-N 0 0 432.274 4.111 50 30 IIEARN CSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 ZINC000036611408 526229234 /nfs/dbraw/zinc/22/92/34/526229234.db2.gz DVPXETYQMFQJMW-FBCYGCLPSA-N 0 0 427.711 4.470 50 30 IIEARN Cc1nnc(SCC(=O)Nc2cccc(C#Cc3ccccn3)c2)n1Cc1ccccc1 ZINC000040051127 526381674 /nfs/dbraw/zinc/38/16/74/526381674.db2.gz PAKUYPOFSHTKDN-UHFFFAOYSA-N 0 0 439.544 4.160 50 30 IIEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000013690730 526483461 /nfs/dbraw/zinc/48/34/61/526483461.db2.gz AZXXFURYXJDZKG-JOCHJYFZSA-N 0 0 447.539 4.015 50 30 IIEARN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000021799632 526785817 /nfs/dbraw/zinc/78/58/17/526785817.db2.gz GBSWUXKDKJMVTK-CMDGGOBGSA-N 0 0 436.874 4.472 50 30 IIEARN NC(=O)COc1cccc(C=C2SC(=O)N=C2Nc2cccc(OC(F)(F)F)c2)c1 ZINC000095474758 526893016 /nfs/dbraw/zinc/89/30/16/526893016.db2.gz SUWKVQIRPKDTSS-OVCLIPMQSA-N 0 0 437.399 4.181 50 30 IIEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 ZINC000002371347 527426388 /nfs/dbraw/zinc/42/63/88/527426388.db2.gz LYMKRDFJEJSKOX-LGJNPRDNSA-N 0 0 432.915 4.375 50 30 IIEARN Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000013040908 527537473 /nfs/dbraw/zinc/53/74/73/527537473.db2.gz ZGIHNDLIVJRZTO-BUHFOSPRSA-N 0 0 446.482 4.132 50 30 IIEARN Cc1nn(-c2ccccc2)c2sc(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)cc12 ZINC000013606797 527556519 /nfs/dbraw/zinc/55/65/19/527556519.db2.gz UHDZYZFIIVVPCK-UNOMPAQXSA-N 0 0 429.501 4.494 50 30 IIEARN Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200657 527562637 /nfs/dbraw/zinc/56/26/37/527562637.db2.gz JSMQERGMOKIAOP-PIGZYNQJSA-N 0 0 431.443 4.356 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000000626500 555512932 /nfs/dbraw/zinc/51/29/32/555512932.db2.gz QAONGQBMPBLOBC-XMMPIXPASA-N 0 0 433.504 4.415 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1OC ZINC000000636995 555516993 /nfs/dbraw/zinc/51/69/93/555516993.db2.gz UQTBPFXBSSAGLZ-GOSISDBHSA-N 0 0 434.330 4.235 50 30 IIEARN CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cccc(OC)c3O)cc2)cc1 ZINC000000674108 555532857 /nfs/dbraw/zinc/53/28/57/555532857.db2.gz SNFYEJUOOFVVKO-HZHRSRAPSA-N 0 0 426.494 4.351 50 30 IIEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N1 ZINC000000844235 555568732 /nfs/dbraw/zinc/56/87/32/555568732.db2.gz PXTBMQHHNHQJBP-QHCPKHFHSA-N 0 0 432.476 4.349 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000000861260 555572366 /nfs/dbraw/zinc/57/23/66/555572366.db2.gz XAWYNZKQEPRQGP-XMMPIXPASA-N 0 0 433.504 4.155 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001167845 555664900 /nfs/dbraw/zinc/66/49/00/555664900.db2.gz NZMDUAJWULMCPB-JOCHJYFZSA-N 0 0 432.451 4.398 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000001198833 555677944 /nfs/dbraw/zinc/67/79/44/555677944.db2.gz HZZPTSVJNKWOJA-HSZRJFAPSA-N 0 0 429.472 4.482 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000001203722 555679662 /nfs/dbraw/zinc/67/96/62/555679662.db2.gz MZIVWFSXKVYNSG-QHCPKHFHSA-N 0 0 448.475 4.315 50 30 IIEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000002055304 555730354 /nfs/dbraw/zinc/73/03/54/555730354.db2.gz YLMOGPUDDKTLFL-OAQYLSRUSA-N 0 0 429.513 4.024 50 30 IIEARN COc1cc(/C=C\C(=O)Nc2ccc(I)cc2C)ccc1OCC#N ZINC000034720732 555860332 /nfs/dbraw/zinc/86/03/32/555860332.db2.gz ZFIVXIWAVUGUGC-YWEYNIOJSA-N 0 0 448.260 4.163 50 30 IIEARN CCN(CC)c1ccc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004043899 555955212 /nfs/dbraw/zinc/95/52/12/555955212.db2.gz RWLIHHSGCKCQEO-QHCPKHFHSA-N 0 0 440.584 4.326 50 30 IIEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc32)c1 ZINC000002221726 556059843 /nfs/dbraw/zinc/05/98/43/556059843.db2.gz YFEQJFNFSBKLPE-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN COc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000006015340 556072123 /nfs/dbraw/zinc/07/21/23/556072123.db2.gz NXSVFMSUSGRXOU-QHCPKHFHSA-N 0 0 434.492 4.016 50 30 IIEARN CC(/C=C\c1ccccc1)=N\NC(=S)SCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C ZINC000008383339 556158902 /nfs/dbraw/zinc/15/89/02/556158902.db2.gz BSDWPQGOMMDYPO-BBUQHJMUSA-N 0 0 429.611 4.452 50 30 IIEARN COc1cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)ccc1OC(C)C ZINC000008448547 556180491 /nfs/dbraw/zinc/18/04/91/556180491.db2.gz ZZKAOIBBAKYKHH-UBFVSLLYSA-N 0 0 427.504 4.473 50 30 IIEARN C/C(=N\OCC(=O)ONC(=N)COc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000008648440 556195980 /nfs/dbraw/zinc/19/59/80/556195980.db2.gz KQMZARDGULMLIY-FOKLQQMPSA-N 0 0 444.702 4.282 50 30 IIEARN N=C(NOC(=O)c1ccc(Cl)cc1)c1nccnc1Oc1cccc(C(F)(F)F)c1 ZINC000008648510 556196291 /nfs/dbraw/zinc/19/62/91/556196291.db2.gz DKZBDWWANRHBLI-UHFFFAOYSA-N 0 0 436.777 4.418 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1 ZINC000008741432 556207043 /nfs/dbraw/zinc/20/70/43/556207043.db2.gz PFLUNZKUXNEZGG-SFHVURJKSA-N 0 0 439.265 4.216 50 30 IIEARN C=CCN1C(=O)[C@@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000008765846 556212340 /nfs/dbraw/zinc/21/23/40/556212340.db2.gz KIWQRUWRXVYZPQ-ANTKNQIZSA-N 0 0 438.509 4.056 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)c1 ZINC000008845743 556226912 /nfs/dbraw/zinc/22/69/12/556226912.db2.gz QLQSEHKLEYBYQE-RNODOKPDSA-N 0 0 448.500 4.258 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000009046376 556242774 /nfs/dbraw/zinc/24/27/74/556242774.db2.gz HJNKYIQMVNFYCC-OAQYLSRUSA-N 0 0 449.532 4.178 50 30 IIEARN CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000009236586 556264084 /nfs/dbraw/zinc/26/40/84/556264084.db2.gz XAWMLCWWYLIGHN-SFHVURJKSA-N 0 0 444.557 4.074 50 30 IIEARN Cc1cccc(Oc2ccccc2NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c1 ZINC000032731328 556283284 /nfs/dbraw/zinc/28/32/84/556283284.db2.gz DFJFKTVYQMDHNA-UHFFFAOYSA-N 0 0 435.505 4.232 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1cccnc1 ZINC000009429840 556291323 /nfs/dbraw/zinc/29/13/23/556291323.db2.gz PPFAXUZPLRNNHU-IBGZPJMESA-N 0 0 439.475 4.059 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2[C@H]1CC=CCC1 ZINC000009504734 556295848 /nfs/dbraw/zinc/29/58/48/556295848.db2.gz FDBBSRGOFHTTJI-SIBVEZHUSA-N 0 0 449.595 4.145 50 30 IIEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(Br)c1O ZINC000009559974 556298934 /nfs/dbraw/zinc/29/89/34/556298934.db2.gz PCDHBLFDPARJFZ-VXGBXAGGSA-N 0 0 448.338 4.229 50 30 IIEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)CC2)cc1 ZINC000032753453 556322538 /nfs/dbraw/zinc/32/25/38/556322538.db2.gz KPBZEVNYTVSPLI-UHFFFAOYSA-N 0 0 441.506 4.276 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3Cl)C2)cc1OC ZINC000010059654 556324120 /nfs/dbraw/zinc/32/41/20/556324120.db2.gz UDLRUZBCUFEJFG-RCDICMHDSA-N 0 0 436.899 4.364 50 30 IIEARN COc1cc(C=NNc2ccc(Br)cc2)c(Br)cc1OCCO ZINC000013915284 556332566 /nfs/dbraw/zinc/33/25/66/556332566.db2.gz POOFWXXIPBOVQC-VXLYETTFSA-N 0 0 444.123 4.037 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000003073735 556337184 /nfs/dbraw/zinc/33/71/84/556337184.db2.gz NMIPIPCJLJOSOJ-QHCPKHFHSA-N 0 0 438.568 4.320 50 30 IIEARN Cc1ccc(-c2csc3ncn(CC(=O)N(C)C4(C#N)CCCCC4)c(=O)c23)s1 ZINC000014166550 556379729 /nfs/dbraw/zinc/37/97/29/556379729.db2.gz YIIITDMPBAZXBY-UHFFFAOYSA-N 0 0 426.567 4.180 50 30 IIEARN C=CCNc1nnc(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)s1 ZINC000032671794 556414217 /nfs/dbraw/zinc/41/42/17/556414217.db2.gz BYYZNCRBQWRACJ-ZDUSSCGKSA-N 0 0 431.568 4.261 50 30 IIEARN N#Cc1cc(C(=O)c2ccccc2OCc2nc3ccccc3s2)cn(C2CC2)c1=O ZINC000032957759 556444358 /nfs/dbraw/zinc/44/43/58/556444358.db2.gz QWICRPVXVYYRAV-UHFFFAOYSA-N 0 0 427.485 4.475 50 30 IIEARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccccc2SCC#N)c1 ZINC000030058843 556490280 /nfs/dbraw/zinc/49/02/80/556490280.db2.gz QZMKWXDUUCAANG-UHFFFAOYSA-N 0 0 437.546 4.380 50 30 IIEARN COc1ccccc1NC(=O)COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 ZINC000030902166 556515078 /nfs/dbraw/zinc/51/50/78/556515078.db2.gz LKBNVSJNVDQSCU-IWIPYMOSSA-N 0 0 434.521 4.033 50 30 IIEARN COc1ccc([C@@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC ZINC000016033575 556577000 /nfs/dbraw/zinc/57/70/00/556577000.db2.gz GDWBRFLOONFRAK-DNVJHFABSA-N 0 0 442.519 4.209 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccccc2OCC)c(C)n1 ZINC000032972784 556591455 /nfs/dbraw/zinc/59/14/55/556591455.db2.gz HMIZMCQYEQLUBV-UHFFFAOYSA-N 0 0 449.555 4.407 50 30 IIEARN Cc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000016225405 556592297 /nfs/dbraw/zinc/59/22/97/556592297.db2.gz PLNXGAUVZFFSJP-XXUMBQQDSA-N 0 0 437.455 4.129 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)cc2)Nc2ccc(OC)cc2)c1C ZINC000032973314 556593700 /nfs/dbraw/zinc/59/37/00/556593700.db2.gz VOSGKOCCMHHGNF-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN COc1cccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(C)c2C)c1 ZINC000032973539 556594396 /nfs/dbraw/zinc/59/43/96/556594396.db2.gz CUZNPDQRHPAGPI-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000033679079 556621104 /nfs/dbraw/zinc/62/11/04/556621104.db2.gz NKOQGSBHIYYSRF-VLRJHWBUSA-N 0 0 431.444 4.172 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648453 556639548 /nfs/dbraw/zinc/63/95/48/556639548.db2.gz BEYIFDFPCWWGHH-MZNJEOGPSA-N 0 0 441.487 4.381 50 30 IIEARN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)nc1C ZINC000017160039 556670537 /nfs/dbraw/zinc/67/05/37/556670537.db2.gz YRRUVFJXBRBHDZ-GOSISDBHSA-N 0 0 448.500 4.411 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1 ZINC000017180238 556671789 /nfs/dbraw/zinc/67/17/89/556671789.db2.gz IQPHBQNOMPYCRX-JOCHJYFZSA-N 0 0 438.524 4.040 50 30 biogenic IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3Cl)C2)cc1OC ZINC000018219440 556687449 /nfs/dbraw/zinc/68/74/49/556687449.db2.gz UDLRUZBCUFEJFG-PEBXRYMYSA-N 0 0 436.899 4.364 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(OC)cccc1OC ZINC000253425862 556697398 /nfs/dbraw/zinc/69/73/98/556697398.db2.gz FFCNLIKDUFNZCB-HXOBKFHXSA-N 0 0 440.492 4.040 50 30 IIEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccncc3)oc21 ZINC000013728239 556720387 /nfs/dbraw/zinc/72/03/87/556720387.db2.gz QHFKRDHMNLVPMW-OAQYLSRUSA-N 0 0 441.443 4.010 50 30 IIEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C#N)c1 ZINC000003430745 556815258 /nfs/dbraw/zinc/81/52/58/556815258.db2.gz BEFVZNZXSVSZBB-AWEZNQCLSA-N 0 0 438.427 4.156 50 30 IIEARN CCOc1ccc(NC(=O)C[C@H]2CC3=C(C[C@H](c4ccccc4C)CC3=O)NC2=O)cc1 ZINC000334160514 556836684 /nfs/dbraw/zinc/83/66/84/556836684.db2.gz GIJPLCAQBGZMCW-ZWKOTPCHSA-N 0 0 432.520 4.259 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019760801 556904063 /nfs/dbraw/zinc/90/40/63/556904063.db2.gz QQFHGFSWXHMKNR-XMSQKQJNSA-N 0 0 425.525 4.021 50 30 IIEARN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cccc(Br)c3)c2C)C1=O ZINC000019859121 556932100 /nfs/dbraw/zinc/93/21/00/556932100.db2.gz BVTKRSYEKYDULX-ZDLGFXPLSA-N 0 0 429.314 4.207 50 30 IIEARN CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1 ZINC000013941888 556975076 /nfs/dbraw/zinc/97/50/76/556975076.db2.gz VBNCTIQQMQJBPW-NPNYCVGBSA-N 0 0 445.928 4.107 50 30 IIEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000097105056 556987673 /nfs/dbraw/zinc/98/76/73/556987673.db2.gz IAAJFUAPGKSYDE-DVECYGJZSA-N 0 0 440.492 4.040 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(Cl)c2C)c1 ZINC000046125664 557037831 /nfs/dbraw/zinc/03/78/31/557037831.db2.gz VYVPSHWVTURKTM-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(Cl)ccc2C)c1 ZINC000046129202 557039340 /nfs/dbraw/zinc/03/93/40/557039340.db2.gz CZPQNMVNHRNWHS-KRWDZBQOSA-N 0 0 431.920 4.043 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(Cl)ccc2OC)cc1 ZINC000046129894 557039568 /nfs/dbraw/zinc/03/95/68/557039568.db2.gz GRISGFJSKOBQSU-GOSISDBHSA-N 0 0 431.920 4.124 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C(C)C)c2)c1 ZINC000046133259 557040141 /nfs/dbraw/zinc/04/01/41/557040141.db2.gz IMOIUOQTNYCULG-FQEVSTJZSA-N 0 0 425.529 4.204 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1 ZINC000008440676 557099413 /nfs/dbraw/zinc/09/94/13/557099413.db2.gz WANZHSGORVKRIJ-NRFANRHFSA-N 0 0 425.456 4.005 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000008905030 557126437 /nfs/dbraw/zinc/12/64/37/557126437.db2.gz BRPRMOSTARAHRK-AZUAARDMSA-N 0 0 427.884 4.106 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1OC ZINC000009977376 557128794 /nfs/dbraw/zinc/12/87/94/557128794.db2.gz GJHBAODNNSIXFB-GOTYSUTNSA-N 0 0 447.944 4.337 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCC3 ZINC000003267044 557144271 /nfs/dbraw/zinc/14/42/71/557144271.db2.gz GJXYGXCXZWFZHH-UHFFFAOYSA-N 0 0 441.578 4.262 50 30 IIEARN NC(=O)Nc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000003146340 557144386 /nfs/dbraw/zinc/14/43/86/557144386.db2.gz GCPOFKHFZDGPLO-MPDMMBQKSA-N 0 0 432.396 4.495 50 30 IIEARN CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)Nc2oc(C)c(C)c2C#N)cc1 ZINC000011527059 557159536 /nfs/dbraw/zinc/15/95/36/557159536.db2.gz DAWPHWOARNXMLF-UHFFFAOYSA-N 0 0 434.452 4.101 50 30 IIEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000100875275 557197035 /nfs/dbraw/zinc/19/70/35/557197035.db2.gz NVEUOIZZFYOYRR-YVNTYLKSSA-N 0 0 442.294 4.147 50 30 IIEARN COc1ccc2ccccc2c1C=NNC(=N)NN=Cc1c(OC)ccc2ccccc21 ZINC000025579653 557215997 /nfs/dbraw/zinc/21/59/97/557215997.db2.gz LLBQWEDOTNGBKP-DPCVLPDWSA-N 0 0 425.492 4.492 50 30 IIEARN Cc1cc(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1C[C@H](c1ccccc1)[NH+](C)C ZINC000033377921 557218071 /nfs/dbraw/zinc/21/80/71/557218071.db2.gz CKBZLYCBSLDIOK-HSZRJFAPSA-N 0 0 439.581 4.410 50 30 IIEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000025763872 557224770 /nfs/dbraw/zinc/22/47/70/557224770.db2.gz BOJMLROOEOPUNL-NRFANRHFSA-N 0 0 439.418 4.480 50 30 IIEARN CCOC(=O)c1c(C)c(C)sc1/N=C1/S/C(=C\C(=O)OC)C(=O)N1c1ccccc1 ZINC000026465740 557242320 /nfs/dbraw/zinc/24/23/20/557242320.db2.gz UIUSDHBQLXMDJR-ZQJSIGMJSA-N 0 0 444.534 4.366 50 30 IIEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000018179585 557245938 /nfs/dbraw/zinc/24/59/38/557245938.db2.gz BRJMPWFLSAKBIC-OAQYLSRUSA-N 0 0 448.862 4.242 50 30 IIEARN C=CCc1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)cc(OC)c1OC ZINC000018183421 557246619 /nfs/dbraw/zinc/24/66/19/557246619.db2.gz OKJFKZMCUQVJED-UHFFFAOYSA-N 0 0 434.286 4.218 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC(C)=O)S/C1=N\c1ccc(Cl)cc1 ZINC000100193067 557246992 /nfs/dbraw/zinc/24/69/92/557246992.db2.gz FWUPYCLTCPCNMK-GLEDVZQVSA-N 0 0 445.928 4.246 50 30 IIEARN Nc1nc2n(n1)[C@H](c1ccccc1Br)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200664 557249483 /nfs/dbraw/zinc/24/94/83/557249483.db2.gz QWIKRBULBYREHY-BMLIUANNSA-N 0 0 442.342 4.100 50 30 IIEARN O=C1c2ccccc2C2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201132 557249589 /nfs/dbraw/zinc/24/95/89/557249589.db2.gz CVRKIFLCWJCMSB-IBGZPJMESA-N 0 0 435.439 4.021 50 30 IIEARN C=CCOc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O ZINC000018219536 557252242 /nfs/dbraw/zinc/25/22/42/557252242.db2.gz SHHSZABJOSJPGE-GOSISDBHSA-N 0 0 427.460 4.122 50 30 IIEARN CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1 ZINC000100515862 557263291 /nfs/dbraw/zinc/26/32/91/557263291.db2.gz ACGYUVHJNLYJQM-BRUSPLQXSA-N 0 0 435.336 4.307 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1 ZINC000100555461 557264217 /nfs/dbraw/zinc/26/42/17/557264217.db2.gz RNCSENFSUFCITN-HOYKHHGWSA-N 0 0 433.504 4.326 50 30 IIEARN CCCCCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000100724055 557271408 /nfs/dbraw/zinc/27/14/08/557271408.db2.gz YTUILABSUJNXHW-UHFFFAOYSA-N 0 0 434.993 4.198 50 30 IIEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165260 557312525 /nfs/dbraw/zinc/31/25/25/557312525.db2.gz BHCKVAFRQICGSI-MBSDFSHPSA-N 0 0 434.584 4.324 50 30 IIEARN CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1 ZINC000014634093 557346434 /nfs/dbraw/zinc/34/64/34/557346434.db2.gz FBQSLNWLJGGZQE-INIZCTEOSA-N 0 0 433.464 4.417 50 30 IIEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102735103 557372410 /nfs/dbraw/zinc/37/24/10/557372410.db2.gz DQSWCOQEVIDKDJ-WZLGSTDNSA-N 0 0 448.563 4.117 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102803881 557386031 /nfs/dbraw/zinc/38/60/31/557386031.db2.gz PDAAHLMEMGXQLS-MRJHHRETSA-N 0 0 434.448 4.017 50 30 IIEARN CCCCCCCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N(CC)CCCC)cc21 ZINC000102783197 557387641 /nfs/dbraw/zinc/38/76/41/557387641.db2.gz NRRRGZPMZZOUEH-UHFFFAOYSA-N 0 0 449.617 4.039 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102799780 557389754 /nfs/dbraw/zinc/38/97/54/557389754.db2.gz DPYWFBRBVMPKRR-HOGKFDNTSA-N 0 0 427.456 4.490 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1cccc(C(F)(F)F)c1 ZINC000100262358 557397062 /nfs/dbraw/zinc/39/70/62/557397062.db2.gz QKEPWNDAYIATEO-OCDBCJEZSA-N 0 0 425.407 4.435 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000102858401 557399113 /nfs/dbraw/zinc/39/91/13/557399113.db2.gz MLZJENYJAAZNLR-ZHHPLPSFSA-N 0 0 445.471 4.339 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C ZINC000102925847 557409659 /nfs/dbraw/zinc/40/96/59/557409659.db2.gz RVNJFIUOAZTBGE-HOGKFDNTSA-N 0 0 432.451 4.160 50 30 IIEARN C=CCN1c2ccccc2/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)C1=O ZINC000034171009 557409772 /nfs/dbraw/zinc/40/97/72/557409772.db2.gz LOTNPBMPAMDMOI-FMQUCBEESA-N 0 0 436.558 4.042 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102926001 557410033 /nfs/dbraw/zinc/41/00/33/557410033.db2.gz IOCFBMOSFHNELC-WOOAAIBNSA-N 0 0 436.489 4.177 50 30 IIEARN COc1cc([C@@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)ccc1O ZINC000044858663 557537769 /nfs/dbraw/zinc/53/77/69/557537769.db2.gz INTVRDXFZRVKHT-JOCHJYFZSA-N 0 0 448.454 4.011 50 30 IIEARN C#CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000002988424 557657985 /nfs/dbraw/zinc/65/79/85/557657985.db2.gz SLNVDVZUMZAHGB-DEDYPNTBSA-N 0 0 438.461 4.242 50 30 IIEARN C=CCc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1O ZINC000002991784 557678673 /nfs/dbraw/zinc/67/86/73/557678673.db2.gz MHUMREHVVJCKBW-LICLKQGHSA-N 0 0 428.491 4.443 50 30 IIEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1NCc1ccccc1 ZINC000012421195 557837760 /nfs/dbraw/zinc/83/77/60/557837760.db2.gz CSKFGPCPSZPRCE-UHFFFAOYSA-N 0 0 436.537 4.390 50 30 IIEARN N#Cc1cccc(Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2Cl)c1 ZINC000034694451 557848785 /nfs/dbraw/zinc/84/87/85/557848785.db2.gz IFHCOJCAPPCGDT-UHFFFAOYSA-N 0 0 445.910 4.037 50 30 IIEARN CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002427518 562927592 /nfs/dbraw/zinc/92/75/92/562927592.db2.gz FLFWLCBZQSQBMY-JOCHJYFZSA-N 0 0 436.474 4.135 50 30 IIEARN N#Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 ZINC000003273829 562933569 /nfs/dbraw/zinc/93/35/69/562933569.db2.gz CTARRBGRUOWXHE-UHFFFAOYSA-N 0 0 440.550 4.075 50 30 IIEARN CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCC4)cc1 ZINC000008593288 562952639 /nfs/dbraw/zinc/95/26/39/562952639.db2.gz GDKVIWPHBSXFCP-UHFFFAOYSA-N 0 0 427.529 4.185 50 30 IIEARN CC1=C[C@H](C)[C@H](C=Nn2c(=O)[nH]c3c4cc(Br)ccc4[nH]c3c2=O)[C@@H](C)C1 ZINC000009309863 562969230 /nfs/dbraw/zinc/96/92/30/562969230.db2.gz NYWPAKLNECOAEP-BOBVGELXSA-N 0 0 429.318 4.006 50 30 IIEARN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000097965278 568615472 /nfs/dbraw/zinc/61/54/72/568615472.db2.gz LKKMZWZNFWFICJ-QGZVFWFLSA-N 0 0 435.471 4.016 50 30 IIEARN CCc1nc2c(c3nc(C#N)c(C#N)nc3n2CCc2ccccc2)c2nc3ccccc3n21 ZINC000000943966 568641943 /nfs/dbraw/zinc/64/19/43/568641943.db2.gz INKHRFIQJIXVFA-UHFFFAOYSA-N 0 0 442.486 4.329 50 30 IIEARN C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21 ZINC000086056935 568642140 /nfs/dbraw/zinc/64/21/40/568642140.db2.gz VGLAIIROISZWGR-QGZVFWFLSA-N 0 0 449.532 4.110 50 30 IIEARN COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1OC ZINC000000968845 568647329 /nfs/dbraw/zinc/64/73/29/568647329.db2.gz LMJPCQODMDFMAE-UHFFFAOYSA-N 0 0 449.488 4.097 50 30 IIEARN COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc(C)c(C)c1C#N ZINC000001124961 568660128 /nfs/dbraw/zinc/66/01/28/568660128.db2.gz ASJNTPOOXZARKW-UHFFFAOYSA-N 0 0 438.372 4.443 50 30 IIEARN Cc1ccc(C(=O)OCC(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 ZINC000015134003 568663837 /nfs/dbraw/zinc/66/38/37/568663837.db2.gz RRVXXEBSBQHCJF-GFMRDNFCSA-N 0 0 434.408 4.485 50 30 IIEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000001195267 568736301 /nfs/dbraw/zinc/73/63/01/568736301.db2.gz DRPAZXKCWFOAOK-UHFFFAOYSA-N 0 0 431.583 4.171 50 30 IIEARN C=C[C@](C)(C[C@@H](OCOC)[C@]1(C)C2=C(CCC2=O)CC[C@H]1C)C(=O)C([N+]#N)=C([O-])OC ZINC000526066228 568745366 /nfs/dbraw/zinc/74/53/66/568745366.db2.gz UQBVIMJSHSWXAR-JNSQDOHPSA-O 0 0 433.525 4.449 50 30 IIEARN COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(F)c4)CC3)c2cc1OC ZINC000044167510 568749471 /nfs/dbraw/zinc/74/94/71/568749471.db2.gz HBJDKRJQLRNNHG-UHFFFAOYSA-N 0 0 434.471 4.118 50 30 IIEARN COc1ccc(/C=N/N2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)cc1OC ZINC000003663789 568753611 /nfs/dbraw/zinc/75/36/11/568753611.db2.gz CXGSSQLNYZTHGZ-SFFGGSCWSA-N 0 0 446.463 4.387 50 30 IIEARN O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1Cl ZINC000001383944 568784268 /nfs/dbraw/zinc/78/42/68/568784268.db2.gz KWDNGROGCBYZRR-UJKMTWAASA-N 0 0 429.859 4.304 50 30 IIEARN COc1cccc(C(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c1 ZINC000015670054 568801737 /nfs/dbraw/zinc/80/17/37/568801737.db2.gz IGUYYYUBJYSTGO-UHFFFAOYSA-N 0 0 429.545 4.495 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1ccco1 ZINC000008383002 568812592 /nfs/dbraw/zinc/81/25/92/568812592.db2.gz FHBXGXUFQLQUCI-UHFFFAOYSA-N 0 0 430.540 4.035 50 30 IIEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cccc(OC)c2o1 ZINC000009306109 568818246 /nfs/dbraw/zinc/81/82/46/568818246.db2.gz VJTAKASQZIFKCY-UHFFFAOYSA-N 0 0 426.542 4.427 50 30 IIEARN COc1cccc(C(=O)Nc2cc(C#N)cc(OC)c2OC(=O)c2cccc(OC)c2)c1 ZINC000085412485 568818411 /nfs/dbraw/zinc/81/84/11/568818411.db2.gz RPYWKHLELVKUOZ-UHFFFAOYSA-N 0 0 432.432 4.056 50 30 IIEARN C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC ZINC000014009730 568824573 /nfs/dbraw/zinc/82/45/73/568824573.db2.gz AMDMTMSWHMXSIS-KGENOOAVSA-N 0 0 434.467 4.058 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccncc1 ZINC000002378567 568835185 /nfs/dbraw/zinc/83/51/85/568835185.db2.gz GFZCXCRQAPYMJL-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN COc1ccc(C(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1 ZINC000015834448 568841090 /nfs/dbraw/zinc/84/10/90/568841090.db2.gz QOJQXHCVWVWLTM-UHFFFAOYSA-N 0 0 429.545 4.495 50 30 IIEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(NC(C)=O)s2)cc1OC ZINC000025461934 568861927 /nfs/dbraw/zinc/86/19/27/568861927.db2.gz YQBZUWJQFUIEBX-SFHVURJKSA-N 0 0 444.553 4.101 50 30 IIEARN C=CCn1c(Cc2csc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S ZINC000025681928 568862098 /nfs/dbraw/zinc/86/20/98/568862098.db2.gz BPUVVWMFKRCOCQ-NSHDSACASA-N 0 0 435.962 4.233 50 30 IIEARN C=CCn1c(SCCS(=O)(=O)c2cc(C)ccc2C)nnc1-c1ccccc1OC ZINC000029874904 568865750 /nfs/dbraw/zinc/86/57/50/568865750.db2.gz GPOIFSMMIHYYIA-UHFFFAOYSA-N 0 0 443.594 4.323 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(O)cc2)cc1OC ZINC000006282472 568881896 /nfs/dbraw/zinc/88/18/96/568881896.db2.gz JUBGQCAQJMWQES-QFIPXVFZSA-N 0 0 431.444 4.192 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000006378641 568893446 /nfs/dbraw/zinc/89/34/46/568893446.db2.gz DRZZNUGSLHCCCF-AQTBWJFISA-N 0 0 441.505 4.256 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 ZINC000006407893 568894361 /nfs/dbraw/zinc/89/43/61/568894361.db2.gz GRMPYKZYGGBWNI-OYHNWAKOSA-N 0 0 427.522 4.201 50 30 IIEARN CC(=NN=C1NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1cccc2ccccc21 ZINC000252607315 568902869 /nfs/dbraw/zinc/90/28/69/568902869.db2.gz HADTVCJLUOMEIK-HXUWFJFHSA-N 0 0 434.496 4.319 50 30 IIEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000064473666 568930485 /nfs/dbraw/zinc/93/04/85/568930485.db2.gz MIBSULCIFAXATQ-UHFFFAOYSA-N 0 0 426.520 4.459 50 30 IIEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000064473819 568930559 /nfs/dbraw/zinc/93/05/59/568930559.db2.gz XFLGQBBWJYOULJ-UHFFFAOYSA-N 0 0 448.910 4.386 50 30 IIEARN COc1ccc(C(=O)N2c3cc(CNC(=O)c4ccc(C#N)cc4)ccc3C[C@H]2C)cc1 ZINC000064990141 569083139 /nfs/dbraw/zinc/08/31/39/569083139.db2.gz KVEPILUSXYCZEE-QGZVFWFLSA-N 0 0 425.488 4.088 50 30 IIEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(O)cc1 ZINC000006878313 569096276 /nfs/dbraw/zinc/09/62/76/569096276.db2.gz TWVIMUFXVQFPCW-UHFFFAOYSA-N 0 0 439.566 4.213 50 30 IIEARN C=CCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)C1 ZINC000065315508 569134145 /nfs/dbraw/zinc/13/41/45/569134145.db2.gz RCOYSEHXTCOPIB-MRXNPFEDSA-N 0 0 439.491 4.016 50 30 IIEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000009869253 569149376 /nfs/dbraw/zinc/14/93/76/569149376.db2.gz CSPCDWZRIRDTHI-NRFANRHFSA-N 0 0 432.505 4.433 50 30 IIEARN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000017050644 569171734 /nfs/dbraw/zinc/17/17/34/569171734.db2.gz PCOFBNJXTCVTNW-SFHVURJKSA-N 0 0 431.945 4.092 50 30 IIEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC ZINC000002089303 569178550 /nfs/dbraw/zinc/17/85/50/569178550.db2.gz CTEDLCQJXOUHLW-ZHZULCJRSA-N 0 0 435.476 4.146 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)c(OC)c1 ZINC000002104491 569180235 /nfs/dbraw/zinc/18/02/35/569180235.db2.gz TXLJVUPQSDBQGR-AQHIEDMUSA-N 0 0 446.411 4.268 50 30 biogenic IIEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC)c(OCC)c1 ZINC000002508888 569180892 /nfs/dbraw/zinc/18/08/92/569180892.db2.gz MGWLNUXTHJLKQC-NRFANRHFSA-N 0 0 444.553 4.254 50 30 IIEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)SC1=Nc1ccc(Br)cc1 ZINC000252460566 569184421 /nfs/dbraw/zinc/18/44/21/569184421.db2.gz GIRPCKRVQFDFLG-HNNXBMFYSA-N 0 0 436.306 4.178 50 30 IIEARN Cc1ccc(C)c(S(=O)(=O)N(Cc2ccccc2C)CC2CCC(C(=O)NO)CC2)c1 ZINC000009490439 569184787 /nfs/dbraw/zinc/18/47/87/569184787.db2.gz GOVUSTFNQKOUBG-UHFFFAOYSA-N 0 0 444.597 4.115 50 30 IIEARN Cn1c2ccccc2sc1=NN=C1C=C(C(=O)Nc2ccccc2)C(=O)c2ccccc21 ZINC000252605670 569194431 /nfs/dbraw/zinc/19/44/31/569194431.db2.gz GLRXZMAFKCPZHE-UHFFFAOYSA-N 0 0 438.512 4.306 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000027550330 569271996 /nfs/dbraw/zinc/27/19/96/569271996.db2.gz JERZSGCIYRDWGK-UNOMPAQXSA-N 0 0 441.505 4.256 50 30 IIEARN CC[C@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)cc1 ZINC000002326389 569274322 /nfs/dbraw/zinc/27/43/22/569274322.db2.gz YIDBQQUYKJJXPV-KIQCMGJBSA-N 0 0 435.977 4.487 50 30 IIEARN CCOC(=O)[C@]1(C#N)O[C@@]12CC[C@@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000253498747 569283323 /nfs/dbraw/zinc/28/33/23/569283323.db2.gz PEDDBGCKUJLWLL-OIVPAFSKSA-N 0 0 441.568 4.475 50 30 biogenic IIEARN COc1cccc(/C=N/n2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)c1 ZINC000002388107 569295433 /nfs/dbraw/zinc/29/54/33/569295433.db2.gz JBKVDXRHBRBQBS-JFLMPSFJSA-N 0 0 436.475 4.310 50 30 IIEARN N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000027750284 569296401 /nfs/dbraw/zinc/29/64/01/569296401.db2.gz RTTXUBCFXVFNPT-NRFANRHFSA-N 0 0 438.915 4.264 50 30 IIEARN CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)c2c1C ZINC000013135284 569311358 /nfs/dbraw/zinc/31/13/58/569311358.db2.gz CBFKTAJOUJWSIJ-LBPRGKRZSA-N 0 0 440.550 4.476 50 30 IIEARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1ccc2oc(SCc3ccccc3)nc2c1 ZINC000328592223 569317225 /nfs/dbraw/zinc/31/72/25/569317225.db2.gz RODFPDJYQGERPK-UHFFFAOYSA-N 0 0 436.449 4.478 50 30 IIEARN N#Cc1ccc(NS(=O)(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1Cl ZINC000095977818 569377807 /nfs/dbraw/zinc/37/78/07/569377807.db2.gz XGXFTVBAYAXOCR-UHFFFAOYSA-N 0 0 436.814 4.429 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 ZINC000002641452 569413830 /nfs/dbraw/zinc/41/38/30/569413830.db2.gz MMCQXGJANYSTOY-OAQYLSRUSA-N 0 0 443.960 4.386 50 30 IIEARN CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c1C#N ZINC000002738343 569419194 /nfs/dbraw/zinc/41/91/94/569419194.db2.gz OMXOEHXSVFXKKZ-UHFFFAOYSA-N 0 0 435.269 4.416 50 30 IIEARN COc1ccccc1NC(=S)N/N=C1/c2ccccc2N(Cc2ccccc2F)C1=O ZINC000003042767 569438516 /nfs/dbraw/zinc/43/85/16/569438516.db2.gz AROVOVIKJFLULR-QLYXXIJNSA-N 0 0 434.496 4.072 50 30 IIEARN CCn1c2ccc(S(=O)(=O)C(F)(F)F)cc2n2c3nc4ccccc4nc3c(C#N)c12 ZINC000003272335 569443575 /nfs/dbraw/zinc/44/35/75/569443575.db2.gz XQLULSHDYIYMGH-UHFFFAOYSA-N 0 0 443.410 4.175 50 30 IIEARN N#Cc1ccc(C(=O)OCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1 ZINC000003301074 569445035 /nfs/dbraw/zinc/44/50/35/569445035.db2.gz JTPJWSTXDGXQGX-UHFFFAOYSA-N 0 0 442.294 4.240 50 30 IIEARN C=CCn1c(C)cc(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCOC)c1C ZINC000003313319 569445563 /nfs/dbraw/zinc/44/55/63/569445563.db2.gz RWXUWOYWAMFLFJ-UHFFFAOYSA-N 0 0 445.972 4.276 50 30 IIEARN C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003610311 569454927 /nfs/dbraw/zinc/45/49/27/569454927.db2.gz KVPDJTYZFVSSJL-CQSZACIVSA-N 0 0 431.627 4.310 50 30 IIEARN Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000031741848 569457195 /nfs/dbraw/zinc/45/71/95/569457195.db2.gz VSKKRUORADHJCS-UHFFFAOYSA-N 0 0 427.489 4.043 50 30 IIEARN CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004083677 569458686 /nfs/dbraw/zinc/45/86/86/569458686.db2.gz PXMGRYNNBNVZGO-COJLFNMRSA-N 0 0 430.585 4.408 50 30 biogenic IIEARN O=[N+]([O-])c1ccc(N=NCc2cccc(OS(=O)(=O)c3ccc4ccccc4c3)c2)nc1 ZINC000004082099 569458726 /nfs/dbraw/zinc/45/87/26/569458726.db2.gz WFDKVNYQVRSIDM-ZVHZXABRSA-N 0 0 448.460 4.357 50 30 IIEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2cc3c(cc2Cl)NC(=O)C3)n1 ZINC000032090332 569459523 /nfs/dbraw/zinc/45/95/23/569459523.db2.gz ZNBHSGDIOXDZIA-UHFFFAOYSA-N 0 0 425.819 4.404 50 30 IIEARN CCOc1cc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2ccc(C)c(Br)c2)ccc1O ZINC000008846471 569479083 /nfs/dbraw/zinc/47/90/83/569479083.db2.gz IHQCEIPHLWJJAR-IBGZPJMESA-N 0 0 446.297 4.351 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1C1CCCCC1 ZINC000008852998 569479545 /nfs/dbraw/zinc/47/95/45/569479545.db2.gz WZJJUMBBWWENQX-UHFFFAOYSA-N 0 0 439.585 4.369 50 30 IIEARN O=[N+]([O-])c1ccccc1C=NN=c1nc(Nc2ccc(F)cc2)[nH]c(N2CCCCC2)n1 ZINC000008872976 569480978 /nfs/dbraw/zinc/48/09/78/569480978.db2.gz VBVPQGPZGLEJNH-UCQKPKSFSA-N 0 0 436.451 4.099 50 30 IIEARN Cc1c(=O)c2cccc(C(=O)OCC(=O)NC3(C#N)CCCCC3)c2oc1-c1ccccc1 ZINC000008942785 569488744 /nfs/dbraw/zinc/48/87/44/569488744.db2.gz UFTWUIUYQKPZJL-UHFFFAOYSA-N 0 0 444.487 4.268 50 30 IIEARN C=CCn1c(C)cc(-c2csc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n2)c1C ZINC000009126251 569504891 /nfs/dbraw/zinc/50/48/91/569504891.db2.gz AMYAGHXYBXKDOU-LJQANCHMSA-N 0 0 434.565 4.402 50 30 IIEARN COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 ZINC000009159411 569508593 /nfs/dbraw/zinc/50/85/93/569508593.db2.gz LSGZBRFLYHCHTI-DSNGMDLFSA-N 0 0 447.498 4.224 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2OCC(C)(C)C1=O ZINC000009171131 569509402 /nfs/dbraw/zinc/50/94/02/569509402.db2.gz FGNZAYJFMKTORA-UHFFFAOYSA-N 0 0 438.908 4.218 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000009312379 569521816 /nfs/dbraw/zinc/52/18/16/569521816.db2.gz DMWMDRNNKHBSMO-JOCHJYFZSA-N 0 0 446.459 4.339 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009312184 569521861 /nfs/dbraw/zinc/52/18/61/569521861.db2.gz XGCUODBJFDHEIA-OYHNWAKOSA-N 0 0 430.460 4.085 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009312185 569521865 /nfs/dbraw/zinc/52/18/65/569521865.db2.gz XGCUODBJFDHEIA-NYHFZMIOSA-N 0 0 430.460 4.085 50 30 IIEARN C[C@H](OC(=O)COc1ccc(C2SCCCS2)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000009348989 569524602 /nfs/dbraw/zinc/52/46/02/569524602.db2.gz IGHXRJJBCFZIBH-HNNXBMFYSA-N 0 0 442.562 4.376 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000009356758 569525492 /nfs/dbraw/zinc/52/54/92/569525492.db2.gz DWVNYABWVQBECP-QUCCMNQESA-N 0 0 427.884 4.106 50 30 IIEARN COc1cc(C(=O)Oc2cc3c(c(C)c2)C(=O)/C(=C/c2ccncc2)O3)cc(OC)c1OC ZINC000009409959 569531181 /nfs/dbraw/zinc/53/11/81/569531181.db2.gz OHPGIGJFCNDSSG-GRSHGNNSSA-N 0 0 447.443 4.251 50 30 IIEARN COC(=O)c1sc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1C ZINC000009434519 569534667 /nfs/dbraw/zinc/53/46/67/569534667.db2.gz JSXWDPXOBGWDSB-UHFFFAOYSA-N 0 0 428.322 4.148 50 30 IIEARN COc1cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000009484798 569539546 /nfs/dbraw/zinc/53/95/46/569539546.db2.gz INVQBBQUGYDDIR-QFIPXVFZSA-N 0 0 431.492 4.468 50 30 IIEARN CC(=O)Nc1cccc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c1 ZINC000009507230 569541935 /nfs/dbraw/zinc/54/19/35/569541935.db2.gz KRWSRRXGGAZZQX-UHFFFAOYSA-N 0 0 429.505 4.357 50 30 IIEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnnn3C3CC3)sc2C1 ZINC000009512767 569542978 /nfs/dbraw/zinc/54/29/78/569542978.db2.gz SDKAQPLDYJBQRR-GFCCVEGCSA-N 0 0 430.603 4.213 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)c1C#N ZINC000009535599 569545575 /nfs/dbraw/zinc/54/55/75/569545575.db2.gz UAZPEEJOIFJLKP-HSZRJFAPSA-N 0 0 433.531 4.278 50 30 IIEARN CC(C)n1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009615014 569553157 /nfs/dbraw/zinc/55/31/57/569553157.db2.gz YSUJDTAOMGUNHY-UHFFFAOYSA-N 0 0 437.500 4.026 50 30 IIEARN Cc1c2cc(Br)ccc2oc1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1 ZINC000009634865 569554519 /nfs/dbraw/zinc/55/45/19/569554519.db2.gz BZSQSNIPCDORPR-UHFFFAOYSA-N 0 0 433.302 4.345 50 30 IIEARN O=C(Oc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1)c1ccc2c(c1)OCO2 ZINC000009635890 569554701 /nfs/dbraw/zinc/55/47/01/569554701.db2.gz MUZKNLITWJZUKR-WGOQTCKBSA-N 0 0 430.460 4.222 50 30 IIEARN N#CCN(C(=O)CSc1nnc(-c2c[nH]c3ccccc32)n1C1CC1)c1ccccc1 ZINC000009867485 569572274 /nfs/dbraw/zinc/57/22/74/569572274.db2.gz TZJDHVHEJPTRJD-UHFFFAOYSA-N 0 0 428.521 4.410 50 30 IIEARN C=CCN1C(=S)N[C@@H](c2cccc(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354472 569581455 /nfs/dbraw/zinc/58/14/55/569581455.db2.gz AYLPAUJDZOLZFI-KRWDZBQOSA-N 0 0 447.358 4.075 50 30 IIEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccccc2OC)cc1OC ZINC000010412347 569581976 /nfs/dbraw/zinc/58/19/76/569581976.db2.gz MBCYQSSPVUXUGE-LJQANCHMSA-N 0 0 426.513 4.482 50 30 IIEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccccc2OC)cc1OC ZINC000010412340 569581989 /nfs/dbraw/zinc/58/19/89/569581989.db2.gz MBCYQSSPVUXUGE-IBGZPJMESA-N 0 0 426.513 4.482 50 30 IIEARN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N ZINC000000664159 193877568 /nfs/dbraw/zinc/87/75/68/193877568.db2.gz YJSZXKLWHYGNCW-UHFFFAOYSA-N 0 0 433.489 4.146 50 30 IIEARN N#Cc1c(=O)n2c(nc1-c1ccccc1)SCN(c1ccc(Br)cc1)C2 ZINC000013687862 132353445 /nfs/dbraw/zinc/35/34/45/132353445.db2.gz MBOBUJHDRNVMMH-UHFFFAOYSA-N 0 0 425.311 4.072 50 30 IIEARN Brc1ccc2[nH]cc(CN=Nc3ccc4nnc(-c5ccccc5)n4n3)c2c1 ZINC000012377069 518216555 /nfs/dbraw/zinc/21/65/55/518216555.db2.gz GJJVEWSGLUIQGU-FSJBWODESA-N 0 0 432.285 4.481 50 30 IIEARN C#CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000036302958 518302785 /nfs/dbraw/zinc/30/27/85/518302785.db2.gz YGCWCGJMAKGWCN-QHCPKHFHSA-N 0 0 445.563 4.202 50 30 IIEARN C=CCN(C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1CC=C)c1ccccc1 ZINC000012807451 518733819 /nfs/dbraw/zinc/73/38/19/518733819.db2.gz AHYXGCLGIDTKSN-OAQYLSRUSA-N 0 0 448.548 4.288 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](C)O ZINC000036309262 518748312 /nfs/dbraw/zinc/74/83/12/518748312.db2.gz BDNQFDQXUBYBQW-XXBNENTESA-N 0 0 442.625 4.245 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)C(C)C ZINC000036120244 518749159 /nfs/dbraw/zinc/74/91/59/518749159.db2.gz RPOBTISAMYIEMJ-NRFANRHFSA-N 0 0 426.582 4.232 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)C(=O)C1CC1 ZINC000036116042 518749402 /nfs/dbraw/zinc/74/94/02/518749402.db2.gz GCJBIFZQZXKHMU-FQEVSTJZSA-N 0 0 444.984 4.331 50 30 IIEARN C=CCN(CC=C)C(=O)CSc1nc2oc(C)c(C)c2c(NC(=O)c2ccccc2)n1 ZINC000012743040 518764888 /nfs/dbraw/zinc/76/48/88/518764888.db2.gz OCIIQIDTPUDESC-UHFFFAOYSA-N 0 0 436.537 4.385 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H](C)Oc1ccc(OC)cc1 ZINC000012654644 518797971 /nfs/dbraw/zinc/79/79/71/518797971.db2.gz HYFDQNGTZYDCJZ-HNNXBMFYSA-N 0 0 427.888 4.381 50 30 IIEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cccc(OC)c4)sc3C)cc21 ZINC000019820245 518835971 /nfs/dbraw/zinc/83/59/71/518835971.db2.gz MLODLAFPDIJKQA-UHFFFAOYSA-N 0 0 435.505 4.291 50 30 IIEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009850103 518845586 /nfs/dbraw/zinc/84/55/86/518845586.db2.gz NYQAUHKIJQKGIM-YQMDHOPXSA-N 0 0 429.929 4.495 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)C1=O ZINC000001066723 518873831 /nfs/dbraw/zinc/87/38/31/518873831.db2.gz JUFQHHYIILHTID-QFIPXVFZSA-N 0 0 428.326 4.368 50 30 IIEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C1CC1)CC2 ZINC000037604480 518915890 /nfs/dbraw/zinc/91/58/90/518915890.db2.gz MSXJMHKAEHEVLA-RPWUZVMVSA-N 0 0 436.527 4.169 50 30 IIEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2 ZINC000037604139 518925879 /nfs/dbraw/zinc/92/58/79/518925879.db2.gz BMRWNNKPAASLIJ-BJKOFHAPSA-N 0 0 438.543 4.415 50 30 IIEARN C=CCOC(=O)C1=C(C)N(Cc2cccc([N+](=O)[O-])c2)C(=O)C[C@@H]1c1cccc(OC)c1 ZINC000037574932 518969788 /nfs/dbraw/zinc/96/97/88/518969788.db2.gz GYLLJCZJTMKPSI-OAQYLSRUSA-N 0 0 436.464 4.123 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)cc1 ZINC000101287737 519011173 /nfs/dbraw/zinc/01/11/73/519011173.db2.gz DFVIGPKBVAQXIP-HOGKFDNTSA-N 0 0 430.460 4.170 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccc(C)cc1 ZINC000046017842 519079122 /nfs/dbraw/zinc/07/91/22/519079122.db2.gz INFSWJZHMNKWPT-IBGZPJMESA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N2 ZINC000013112490 519082020 /nfs/dbraw/zinc/08/20/20/519082020.db2.gz CHLUGUFEPFZLRY-INIZCTEOSA-N 0 0 431.945 4.484 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c(OC)c1OC)Nc1ccccc1-2 ZINC000003002179 519093317 /nfs/dbraw/zinc/09/33/17/519093317.db2.gz BLNPSGBMHPBQLD-HXUWFJFHSA-N 0 0 438.509 4.346 50 30 IIEARN C=CCc1ccc(OCCn2c3ccccc3nc2[C@H]2CC(=O)N(CC=C)C2)c(OC)c1 ZINC000006136400 519139773 /nfs/dbraw/zinc/13/97/73/519139773.db2.gz CPVOCRSANFGKQY-FQEVSTJZSA-N 0 0 431.536 4.354 50 30 IIEARN C=CCn1c(=O)c2sccc2nc1SCCC(=O)Nc1ccnn1C1CCCC1 ZINC000040025059 519164334 /nfs/dbraw/zinc/16/43/34/519164334.db2.gz NYJSRPWSUWUOEP-UHFFFAOYSA-N 0 0 429.571 4.077 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012408544 519167288 /nfs/dbraw/zinc/16/72/88/519167288.db2.gz HYCDVAOSSIWGCF-UHFFFAOYSA-N 0 0 439.493 4.284 50 30 IIEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(C)c(C)c2)c1C ZINC000064813776 519269568 /nfs/dbraw/zinc/26/95/68/519269568.db2.gz HPGQCNBUCRNUBK-UHFFFAOYSA-N 0 0 441.535 4.159 50 30 IIEARN CC(C)C[C@@](C)(C#N)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000095957894 519285773 /nfs/dbraw/zinc/28/57/73/519285773.db2.gz MSULNOSUQHXYTP-IBGZPJMESA-N 0 0 426.439 4.275 50 30 IIEARN CC(=O)C1=C(c2ccc(OC(F)F)cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 ZINC000009737571 519369796 /nfs/dbraw/zinc/36/97/96/519369796.db2.gz KWNRPEZFWKHVTI-UHFFFAOYSA-N 0 0 442.447 4.095 50 30 IIEARN CC(C)C[C@](C)(C#N)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000095957895 519423334 /nfs/dbraw/zinc/42/33/34/519423334.db2.gz MSULNOSUQHXYTP-LJQANCHMSA-N 0 0 426.439 4.275 50 30 IIEARN CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O ZINC000020445318 519467814 /nfs/dbraw/zinc/46/78/14/519467814.db2.gz COATXBHZYVUJQP-UHFFFAOYSA-N 0 0 428.463 4.255 50 30 IIEARN CC(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c2ccccc2n1 ZINC000035355202 519832688 /nfs/dbraw/zinc/83/26/88/519832688.db2.gz VAUOSKRAJSWRPJ-UHFFFAOYSA-N 0 0 436.537 4.081 50 30 IIEARN CCCCCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O ZINC000100154956 520093355 /nfs/dbraw/zinc/09/33/55/520093355.db2.gz OHPJJBLZADWEOP-UHFFFAOYSA-N 0 0 438.568 4.445 50 30 IIEARN CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O ZINC000009775426 520332278 /nfs/dbraw/zinc/33/22/78/520332278.db2.gz KWODVIMTXBCMSS-UHFFFAOYSA-N 0 0 446.576 4.401 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(OCC)cc3)S2)cc1 ZINC000061899897 520396717 /nfs/dbraw/zinc/39/67/17/520396717.db2.gz MQKXUDFNNOAKLD-XUKXGFMLSA-N 0 0 441.553 4.464 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000006500818 520399247 /nfs/dbraw/zinc/39/92/47/520399247.db2.gz QBICIRSZVPCGAL-KHUIZHDGSA-N 0 0 441.553 4.464 50 30 IIEARN CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000012072764 520460485 /nfs/dbraw/zinc/46/04/85/520460485.db2.gz WUCCRXWIZIMBGJ-UHFFFAOYSA-N 0 0 447.575 4.227 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000019880550 520500217 /nfs/dbraw/zinc/50/02/17/520500217.db2.gz RVBRCTZLHOTVHC-KOSHJBKYSA-N 0 0 431.488 4.340 50 30 IIEARN CC1(C)COP(=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)OC1 ZINC000008842940 520508744 /nfs/dbraw/zinc/50/87/44/520508744.db2.gz DIZPSGKWYREALN-NSHDSACASA-N 0 0 437.665 4.354 50 30 IIEARN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)c(C)c2)C1=O ZINC000008396268 520531697 /nfs/dbraw/zinc/53/16/97/520531697.db2.gz CUEDSDBAWMTLJZ-UYRXBGFRSA-N 0 0 437.517 4.174 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cc(O)ccc2O)C1=O ZINC000036301375 520535446 /nfs/dbraw/zinc/53/54/46/520535446.db2.gz BXPMQWLRZQQUER-LDADJPATSA-N 0 0 427.478 4.040 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2c(O)cc(OC)cc2OC)C1=O ZINC000036258288 520537262 /nfs/dbraw/zinc/53/72/62/520537262.db2.gz ISEUHVDGVUNFRX-XDHOZWIPSA-N 0 0 441.505 4.261 50 30 IIEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C4CCCCC4)CC3)nc(-c3ccco3)c2CO1 ZINC000020649888 520574186 /nfs/dbraw/zinc/57/41/86/520574186.db2.gz TXJPASBWWCZTCR-UHFFFAOYSA-N 0 0 448.567 4.293 50 30 IIEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc(Cl)c1OC ZINC000009434840 520783780 /nfs/dbraw/zinc/78/37/80/520783780.db2.gz LLNGELOIJWIKEL-LJQANCHMSA-N 0 0 439.895 4.489 50 30 IIEARN CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1C)CC(C)(C)O2 ZINC000020685273 520805532 /nfs/dbraw/zinc/80/55/32/520805532.db2.gz OFDZXQJBHGGEBX-NCELDCMTSA-N 0 0 441.553 4.189 50 30 IIEARN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1 ZINC000012418728 520848120 /nfs/dbraw/zinc/84/81/20/520848120.db2.gz KGICULRQFNNOFM-JXMROGBWSA-N 0 0 434.521 4.139 50 30 IIEARN CCOC(=O)c1ccc(N2C(=O)c3ccccc3C(=CNc3ccc(C#N)cc3)C2=O)cc1 ZINC000012546839 521484637 /nfs/dbraw/zinc/48/46/37/521484637.db2.gz WGABGQLUYIUAKI-XQNSMLJCSA-N 0 0 437.455 4.375 50 30 IIEARN CCOCCC[NH+]=C(NCCOC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)[O-])cc1 ZINC000065304869 521678163 /nfs/dbraw/zinc/67/81/63/521678163.db2.gz WWIFPHXEHAWBFZ-UHFFFAOYSA-N 0 0 443.588 4.154 50 30 IIEARN COc1cc(/C=C\C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)ccc1OCC#N ZINC000096544343 521978902 /nfs/dbraw/zinc/97/89/02/521978902.db2.gz UILYMVGIZKUZRC-QPEQYQDCSA-N 0 0 443.507 4.234 50 30 IIEARN CC[C@H](C)c1ccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2OC)cc1 ZINC000013097215 522036177 /nfs/dbraw/zinc/03/61/77/522036177.db2.gz NXRNJJYEXOURIJ-XLFQKYORSA-N 0 0 438.549 4.447 50 30 IIEARN COc1cc(CN2COc3ccc4c(c3C2)O/C(=C\c2ccco2)C4=O)cc(OC)c1OC ZINC000013692149 522401922 /nfs/dbraw/zinc/40/19/22/522401922.db2.gz MDORHBOIKPWOOO-JAIQZWGSSA-N 0 0 449.459 4.274 50 30 IIEARN COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc(OC)c(O)c1)C3=O ZINC000253405841 523360180 /nfs/dbraw/zinc/36/01/80/523360180.db2.gz INIACRGCTLLWRM-VBNMEBLOSA-N 0 0 445.427 4.213 50 30 biogenic IIEARN COc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 ZINC000012342843 523363651 /nfs/dbraw/zinc/36/36/51/523363651.db2.gz VZKPCRZFHFKWIM-SLCIXIPPSA-N 0 0 432.343 4.012 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3CCCC[C@H]3C)C2=O)c(OC)c1OC ZINC000020610593 523422223 /nfs/dbraw/zinc/42/22/23/523422223.db2.gz MSEOPMLEOSBVGK-PJMHOZITSA-N 0 0 439.508 4.409 50 30 biogenic IIEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000013423921 523702408 /nfs/dbraw/zinc/70/24/08/523702408.db2.gz GCJOPHAXHGHMAZ-BHQWEUPHSA-N 0 0 425.407 4.435 50 30 IIEARN COc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000008809729 523778762 /nfs/dbraw/zinc/77/87/62/523778762.db2.gz LMYHKYHHKLUDGB-SDHSZQHLSA-N 0 0 432.483 4.374 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccco1 ZINC000009435240 523794465 /nfs/dbraw/zinc/79/44/65/523794465.db2.gz BSZGDFXLUWMFAT-HSZRJFAPSA-N 0 0 447.487 4.392 50 30 IIEARN COc1ccc(C(NCCc2ccc(OC)c(OC)c2)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100942970 523795860 /nfs/dbraw/zinc/79/58/60/523795860.db2.gz YPUDKFKGQNSGSR-UHFFFAOYSA-N 0 0 443.499 4.335 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000000861196 524109995 /nfs/dbraw/zinc/10/99/95/524109995.db2.gz XQVCRZXCOWXCHU-QHCPKHFHSA-N 0 0 448.475 4.315 50 30 IIEARN COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccc(C)c(C)c2)=C(C(C)=O)S3)cc1 ZINC000009737544 524170213 /nfs/dbraw/zinc/17/02/13/524170213.db2.gz QBFCXMOUGSGOQF-UHFFFAOYSA-N 0 0 448.548 4.042 50 30 IIEARN COc1ccc(Cl)cc1NC(=NC(=O)c1cccc(C)c1)NCc1c(C)nn(C)c1C ZINC000032972464 524216453 /nfs/dbraw/zinc/21/64/53/524216453.db2.gz XHJQQZIGWKJKKA-UHFFFAOYSA-N 0 0 439.947 4.405 50 30 IIEARN COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000019647306 524469809 /nfs/dbraw/zinc/46/98/09/524469809.db2.gz XKPOXFBBNMPDBM-XMMPIXPASA-N 0 0 448.519 4.319 50 30 IIEARN COc1ccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1 ZINC000003041254 524663931 /nfs/dbraw/zinc/66/39/31/524663931.db2.gz JSUMBXYXDYHMMJ-ROMGYVFFSA-N 0 0 430.533 4.241 50 30 IIEARN Cc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN3C[C@H](C)C[C@@H](C)C3)C2=O)c1C ZINC000020685795 524665967 /nfs/dbraw/zinc/66/59/67/524665967.db2.gz NRBIGVKIJBQPEA-SJRIRLFCSA-N 0 0 449.624 4.276 50 30 IIEARN COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000689569 524889815 /nfs/dbraw/zinc/88/98/15/524889815.db2.gz JJAKSYZBNHIKNO-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccccc2-c2ccccc2)C1=O ZINC000012882384 525314761 /nfs/dbraw/zinc/31/47/61/525314761.db2.gz YALXEHDGOZGMFN-AREMUKBSSA-N 0 0 438.487 4.021 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009232546 525395680 /nfs/dbraw/zinc/39/56/80/525395680.db2.gz LKWFQIUHLXRXHO-NYHFZMIOSA-N 0 0 446.507 4.028 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccncc3)ccc2O1 ZINC000009454385 525517596 /nfs/dbraw/zinc/51/75/96/525517596.db2.gz BDBMYVBFSSIHFK-OSPHWJPCSA-N 0 0 440.499 4.226 50 30 IIEARN COc1cccc(-c2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cs2)c1OC ZINC000021332035 525723913 /nfs/dbraw/zinc/72/39/13/525723913.db2.gz DWGADHHENPHSFA-UHFFFAOYSA-N 0 0 437.477 4.036 50 30 IIEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCc2c[nH]cn2)[C@H]1c1ccc(Cl)cc1 ZINC000012429090 526268685 /nfs/dbraw/zinc/26/86/85/526268685.db2.gz DVWNIDAWYLVGOB-IBGZPJMESA-N 0 0 425.847 4.023 50 30 IIEARN Fc1cccc(CN=Nc2nc(Nc3cccc4ccccc43)nc(N3CCOCC3)n2)c1 ZINC000008402302 526381139 /nfs/dbraw/zinc/38/11/39/526381139.db2.gz ZSLPGHROIAMOFL-WGOQTCKBSA-N 0 0 443.486 4.190 50 30 IIEARN N#C[C@H](C(=O)NCc1ccc(OCc2cccnc2)cc1)c1nc2cc(F)ccc2s1 ZINC000095453884 526505980 /nfs/dbraw/zinc/50/59/80/526505980.db2.gz FRVXDWBRCRKDDA-LJQANCHMSA-N 0 0 432.480 4.333 50 30 IIEARN N#Cc1ccc(C(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)cc1 ZINC000015830867 526590488 /nfs/dbraw/zinc/59/04/88/526590488.db2.gz ANHNARUVNAFQAS-UHFFFAOYSA-N 0 0 429.911 4.365 50 30 IIEARN O=C(CCc1ccccc1Cl)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000030678468 526612393 /nfs/dbraw/zinc/61/23/93/526612393.db2.gz ZWHRTSVYPNJKJX-UHFFFAOYSA-N 0 0 433.961 4.162 50 30 IIEARN O=C(c1cc(F)c(F)c(F)c1F)N1CCO[C@H](COc2cccc(C(F)(F)F)c2)C1 ZINC000022654050 526614496 /nfs/dbraw/zinc/61/44/96/526614496.db2.gz WCFXFDHZBPCMSD-LBPRGKRZSA-N 0 0 437.311 4.182 50 30 IIEARN N#Cc1ccccc1-c1ccc(COC(=O)c2ccc(N3CCCS3(=O)=O)cc2)cc1 ZINC000022417182 526733986 /nfs/dbraw/zinc/73/39/86/526733986.db2.gz NLNPJAMTZSOZGY-UHFFFAOYSA-N 0 0 432.501 4.122 50 30 IIEARN Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)ONC(=N)c1ccc([N+](=O)[O-])o1 ZINC000012368119 526842615 /nfs/dbraw/zinc/84/26/15/526842615.db2.gz WBOSAFVVNJCZJO-UHFFFAOYSA-N 0 0 440.199 4.327 50 30 IIEARN Cc1nc2cc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)ccc2n1-c1ccccc1 ZINC000010992682 527119455 /nfs/dbraw/zinc/11/94/55/527119455.db2.gz FWPMUZQJJCEKRP-UHFFFAOYSA-N 0 0 438.487 4.438 50 30 IIEARN O=C(/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccnc1 ZINC000019912540 527592345 /nfs/dbraw/zinc/59/23/45/527592345.db2.gz WVEBJBZZCHOCAO-LKUDQCMESA-N 0 0 446.448 4.440 50 30 IIEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(F)cc1 ZINC000000657872 555525760 /nfs/dbraw/zinc/52/57/60/555525760.db2.gz LLSGIXGTDLAPAO-ZVHZXABRSA-N 0 0 428.485 4.034 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC ZINC000000676087 555534677 /nfs/dbraw/zinc/53/46/77/555534677.db2.gz VQIIXDXTLNMYRR-QHCPKHFHSA-N 0 0 448.519 4.319 50 30 IIEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000677324 555535465 /nfs/dbraw/zinc/53/54/65/555535465.db2.gz IOLRGDBKWQQJNA-QFIPXVFZSA-N 0 0 425.525 4.491 50 30 IIEARN CCOc1ccc(/N=C2/c3ccccc3N(CN3CCN(c4ccccc4)CC3)C2=O)cc1 ZINC000000715021 555548216 /nfs/dbraw/zinc/54/82/16/555548216.db2.gz PWURNSVQVZHEME-SGEDCAFJSA-N 0 0 440.547 4.332 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000858674 555572083 /nfs/dbraw/zinc/57/20/83/555572083.db2.gz KHKYJUBAGVNJRK-OAQYLSRUSA-N 0 0 430.416 4.392 50 30 IIEARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2F)cc1 ZINC000000869468 555575050 /nfs/dbraw/zinc/57/50/50/555575050.db2.gz IBKLSPHTUGAIFG-UHFFFAOYSA-N 0 0 437.496 4.034 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccncc2)cc1 ZINC000001082022 555626234 /nfs/dbraw/zinc/62/62/34/555626234.db2.gz OMWPVKOYPSYAFK-YADARESESA-N 0 0 432.520 4.403 50 30 IIEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000001118048 555635522 /nfs/dbraw/zinc/63/55/22/555635522.db2.gz FIOKVNAKGPCTFZ-QGZVFWFLSA-N 0 0 440.525 4.381 50 30 IIEARN S=C1N=NC(c2ccccc2)N1N=Cc1cc(Br)c(Br)o1 ZINC000001191118 555675761 /nfs/dbraw/zinc/67/57/61/555675761.db2.gz XPZUZORNWFMEJD-FRKPEAEDSA-N 0 0 428.109 4.234 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1 ZINC000002055457 555730591 /nfs/dbraw/zinc/73/05/91/555730591.db2.gz WIHQSCWALNLTKP-IBGZPJMESA-N 0 0 434.330 4.379 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1 ZINC000002057138 555731096 /nfs/dbraw/zinc/73/10/96/555731096.db2.gz CGRVOJXJPKMGSW-VWLOTQADSA-N 0 0 447.531 4.423 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002069372 555734252 /nfs/dbraw/zinc/73/42/52/555734252.db2.gz RMLZRUKGEGVRIK-LJQANCHMSA-N 0 0 431.916 4.387 50 30 IIEARN Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1 ZINC000002380081 555773957 /nfs/dbraw/zinc/77/39/57/555773957.db2.gz LUSRFHFLDJYOOX-KKMKTNMSSA-N 0 0 444.495 4.180 50 30 IIEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000002775234 555817516 /nfs/dbraw/zinc/81/75/16/555817516.db2.gz ACAIXZHGKFATEX-OAQYLSRUSA-N 0 0 442.512 4.167 50 30 IIEARN O=c1c(/C=N/NC(=S)Nc2ccccc2)c(Sc2ccccc2)nc2ccccn21 ZINC000003093434 555885759 /nfs/dbraw/zinc/88/57/59/555885759.db2.gz YZIXOQYJDWTPGR-HZHRSRAPSA-N 0 0 431.546 4.166 50 30 IIEARN CCCCOS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)OCCCC)ccc1-2 ZINC000003128827 555889928 /nfs/dbraw/zinc/88/99/28/555889928.db2.gz TUSFQFJDWWXDRQ-UHFFFAOYSA-N 0 0 438.567 4.269 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)s1 ZINC000004762798 556010371 /nfs/dbraw/zinc/01/03/71/556010371.db2.gz SWHITKPZRGUPDY-JPHFQCMKSA-N 0 0 443.565 4.155 50 30 IIEARN COc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000006137201 556077071 /nfs/dbraw/zinc/07/70/71/556077071.db2.gz NXSVFMSUSGRXOU-HSZRJFAPSA-N 0 0 434.492 4.016 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000006238887 556081680 /nfs/dbraw/zinc/08/16/80/556081680.db2.gz JKAYQOCXNISFHJ-SFHVURJKSA-N 0 0 430.298 4.064 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000006378679 556085922 /nfs/dbraw/zinc/08/59/22/556085922.db2.gz SIRSXDFKWXTFSZ-AQTBWJFISA-N 0 0 441.505 4.256 50 30 IIEARN C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000002729894 556133879 /nfs/dbraw/zinc/13/38/79/556133879.db2.gz IJWVOWBIMOVBKD-LJQANCHMSA-N 0 0 427.888 4.091 50 30 IIEARN COc1ccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000008415058 556167679 /nfs/dbraw/zinc/16/76/79/556167679.db2.gz YYWBFYUVPBTLBL-QHCPKHFHSA-N 0 0 436.483 4.450 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000008415115 556167708 /nfs/dbraw/zinc/16/77/08/556167708.db2.gz DVEDTBXKCBQTTJ-HSZRJFAPSA-N 0 0 436.483 4.450 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008739782 556205922 /nfs/dbraw/zinc/20/59/22/556205922.db2.gz XMOFZXZVSBXBKJ-FQEVSTJZSA-N 0 0 437.521 4.012 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc21 ZINC000008926694 556234343 /nfs/dbraw/zinc/23/43/43/556234343.db2.gz LJBIQMBYGKPKDE-QHCPKHFHSA-N 0 0 431.488 4.463 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000008972635 556237673 /nfs/dbraw/zinc/23/76/73/556237673.db2.gz CBUOARVLIZHVBP-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009110597 556247826 /nfs/dbraw/zinc/24/78/26/556247826.db2.gz XVYMAQQSDUEZSO-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009110598 556247887 /nfs/dbraw/zinc/24/78/87/556247887.db2.gz XVYMAQQSDUEZSO-NRFANRHFSA-N 0 0 430.416 4.386 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@@H](/C=C/c4ccccc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000009130558 556248806 /nfs/dbraw/zinc/24/88/06/556248806.db2.gz VOQQNNDPEMNPGA-FCHMQAOLSA-N 0 0 428.492 4.257 50 30 IIEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccc(Cl)c4)CC3=Nc3ncnn32)cc1OC ZINC000009347942 556284004 /nfs/dbraw/zinc/28/40/04/556284004.db2.gz HHJVYXMYVBKPFU-OYHNWAKOSA-N 0 0 436.899 4.364 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C)cc3)C2)cc(OC)c1OC ZINC000009446406 556292369 /nfs/dbraw/zinc/29/23/69/556292369.db2.gz UEIOCTLBSFTYFJ-HJPURHCSSA-N 0 0 446.507 4.028 50 30 IIEARN COc1ccc(OC)c([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000009484426 556294506 /nfs/dbraw/zinc/29/45/06/556294506.db2.gz CQCPWXHYTMYGIS-OAQYLSRUSA-N 0 0 445.519 4.383 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(Cl)c1 ZINC000009850102 556313940 /nfs/dbraw/zinc/31/39/40/556313940.db2.gz NYQAUHKIJQKGIM-GOTYSUTNSA-N 0 0 429.929 4.495 50 30 IIEARN N#Cc1cccnc1N1CCCN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 ZINC000013465341 556338608 /nfs/dbraw/zinc/33/86/08/556338608.db2.gz MLZSFSOSEMZUJD-UHFFFAOYSA-N 0 0 427.508 4.276 50 30 IIEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 ZINC000032900390 556529161 /nfs/dbraw/zinc/52/91/61/556529161.db2.gz UZCWGQIYJLVWFD-GOSISDBHSA-N 0 0 448.872 4.379 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccccc2C)Nc2ccc(OC)c(OC)c2)c1C ZINC000032972224 556590086 /nfs/dbraw/zinc/59/00/86/556590086.db2.gz MKAPMAMFRGOHKB-UHFFFAOYSA-N 0 0 449.555 4.244 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccccc2C)c(C)n1 ZINC000032972791 556591672 /nfs/dbraw/zinc/59/16/72/556591672.db2.gz ULRVNOILYKUTBK-UHFFFAOYSA-N 0 0 432.572 4.374 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C)cc2)Nc2ccccc2OC)c1C ZINC000032973330 556593778 /nfs/dbraw/zinc/59/37/78/556593778.db2.gz YHXOTQKEGGIGLB-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN COc1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc1OC ZINC000032984325 556604055 /nfs/dbraw/zinc/60/40/55/556604055.db2.gz VFPPLZFUYWIMRC-UHFFFAOYSA-N 0 0 439.464 4.493 50 30 IIEARN COc1cc(Br)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000016407759 556605931 /nfs/dbraw/zinc/60/59/31/556605931.db2.gz VPXWGHXNIRKYEG-VOTSOKGWSA-N 0 0 437.286 4.388 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1F ZINC000016729226 556630966 /nfs/dbraw/zinc/63/09/66/556630966.db2.gz QZDOMYQZRYWPQX-OAQYLSRUSA-N 0 0 436.414 4.147 50 30 IIEARN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1F ZINC000016729234 556631426 /nfs/dbraw/zinc/63/14/26/556631426.db2.gz SNEIONPASPPMCK-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000016733182 556632271 /nfs/dbraw/zinc/63/22/71/556632271.db2.gz BZIGDSLGKFUHQL-IFMALSPDSA-N 0 0 437.467 4.148 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC=C)cc2)cc1 ZINC000016734348 556632776 /nfs/dbraw/zinc/63/27/76/556632776.db2.gz CWBZEMWPUXKXNJ-HSZRJFAPSA-N 0 0 449.503 4.041 50 30 IIEARN C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100688032 556649100 /nfs/dbraw/zinc/64/91/00/556649100.db2.gz KSWTWAWKQOCPRD-IZHYLOQSSA-N 0 0 432.549 4.441 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1C ZINC000017145501 556669975 /nfs/dbraw/zinc/66/99/75/556669975.db2.gz LPHNHNIFBSAWJV-QFIPXVFZSA-N 0 0 438.524 4.184 50 30 biogenic IIEARN COc1cccc([C@H]2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000018068230 556682748 /nfs/dbraw/zinc/68/27/48/556682748.db2.gz ZCENSOIDKONUBO-QFIPXVFZSA-N 0 0 433.508 4.014 50 30 IIEARN Cn1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000018268946 556688870 /nfs/dbraw/zinc/68/88/70/556688870.db2.gz ZKPBRBMXYAXLSO-LBNSCNNUSA-N 0 0 431.495 4.404 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2Br)C2=C(CCCC2=O)N1 ZINC000019761146 556719511 /nfs/dbraw/zinc/71/95/11/556719511.db2.gz OFZGERXMSRETKW-VLIAUNLRSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1 ZINC000019315162 556735851 /nfs/dbraw/zinc/73/58/51/556735851.db2.gz HOOZNEUIJGXLML-LJQANCHMSA-N 0 0 448.313 4.097 50 30 IIEARN COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3c(C#N)cnn32)ccc1O ZINC000072332733 556751198 /nfs/dbraw/zinc/75/11/98/556751198.db2.gz UVSICJYKBXIINM-QFIPXVFZSA-N 0 0 429.480 4.013 50 30 IIEARN CCCCCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000005318695 556763109 /nfs/dbraw/zinc/76/31/09/556763109.db2.gz HRQDOZKTSDJKCI-UHFFFAOYSA-N 0 0 444.451 4.484 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000019790785 556914808 /nfs/dbraw/zinc/91/48/08/556914808.db2.gz WWRPFAJZFVCPJI-DEOSSOPVSA-N 0 0 433.504 4.415 50 30 IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019848651 556930452 /nfs/dbraw/zinc/93/04/52/556930452.db2.gz AIHWWFQPAWLMFP-QHCPKHFHSA-N 0 0 432.520 4.308 50 30 IIEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(CSc2nccn2C)cs1 ZINC000019874557 556935655 /nfs/dbraw/zinc/93/56/55/556935655.db2.gz BWCYWHJEHOJVJI-HXUWFJFHSA-N 0 0 443.594 4.305 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1cccc(C)c1)N1CCN(c2ccccc2)CC1 ZINC000032946197 557030597 /nfs/dbraw/zinc/03/05/97/557030597.db2.gz CHVBQNJFPRZWBC-UHFFFAOYSA-N 0 0 428.536 4.434 50 30 IIEARN COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(C(C)C)c2)cc1 ZINC000046128753 557039247 /nfs/dbraw/zinc/03/92/47/557039247.db2.gz KXSWSYFVYOYSQZ-UHFFFAOYSA-N 0 0 430.508 4.390 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)c(Cl)c2)ccc1C ZINC000046131800 557040108 /nfs/dbraw/zinc/04/01/08/557040108.db2.gz HVCQGOBHLQABNV-KRWDZBQOSA-N 0 0 446.910 4.123 50 30 IIEARN Cc1cccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)c1C ZINC000046134660 557041252 /nfs/dbraw/zinc/04/12/52/557041252.db2.gz FVXBDJUKGWSUCW-UHFFFAOYSA-N 0 0 436.600 4.131 50 30 IIEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000048264743 557050520 /nfs/dbraw/zinc/05/05/20/557050520.db2.gz WFPIPUGUQZSKIO-UHFFFAOYSA-N 0 0 429.908 4.293 50 30 IIEARN C=CCN1C(=O)S/C(=C\c2cccn2-c2ccc(I)cc2)C1=O ZINC000033286860 557063851 /nfs/dbraw/zinc/06/38/51/557063851.db2.gz FJESMCGZWLRZQJ-PTNGSMBKSA-N 0 0 436.274 4.304 50 30 IIEARN CCN(C(C)=O)c1nc(/C=C/C(=O)c2cnc3sc(C(=O)OC)c(C)c3c2)cs1 ZINC000024825329 557155643 /nfs/dbraw/zinc/15/56/43/557155643.db2.gz NFSDPTAXDDLHBT-VOTSOKGWSA-N 0 0 429.523 4.117 50 30 IIEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(Br)cc1 ZINC000100874901 557197065 /nfs/dbraw/zinc/19/70/65/557197065.db2.gz BQUKBMDZJPQWQR-QOCHGBHMSA-N 0 0 430.327 4.351 50 30 IIEARN CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973910 557208874 /nfs/dbraw/zinc/20/88/74/557208874.db2.gz ZBYGCJONFMSQRV-YISMEOAQSA-N 0 0 449.985 4.087 50 30 IIEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc21 ZINC000101054939 557217162 /nfs/dbraw/zinc/21/71/62/557217162.db2.gz KJKWHJHRTNNCGY-LQKURTRISA-N 0 0 429.528 4.144 50 30 IIEARN CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 ZINC000018036808 557231309 /nfs/dbraw/zinc/23/13/09/557231309.db2.gz OQFXPWWGOKBFJV-VWOFGYOZSA-N 0 0 439.537 4.070 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SCc4ccccn4)nn32)c(OC)c1 ZINC000018198820 557250708 /nfs/dbraw/zinc/25/07/08/557250708.db2.gz JESFAYUCUBODLN-NRFANRHFSA-N 0 0 449.536 4.005 50 30 IIEARN C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 ZINC000026964647 557252796 /nfs/dbraw/zinc/25/27/96/557252796.db2.gz SVDKQNUVRGLZHB-YDZHTSKRSA-N 0 0 440.370 4.286 50 30 IIEARN COc1ccc([C@H]2c3c(=N)n(Cc4ccco4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000101101289 557255562 /nfs/dbraw/zinc/25/55/62/557255562.db2.gz ISIWHMRGFZMUNU-HXUWFJFHSA-N 0 0 431.492 4.180 50 30 IIEARN COc1ccc2c(c1)N(C)/C(=C1/S/C(=N/c3ccc4c(c3)ncn4C)N(C)C1=O)S2 ZINC000100500516 557262292 /nfs/dbraw/zinc/26/22/92/557262292.db2.gz CGIOWHKBEFVXTI-WDIQAHRZSA-N 0 0 437.550 4.186 50 30 IIEARN C[C@H](Sc1nnnn1Cc1cccs1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000014129339 557308746 /nfs/dbraw/zinc/30/87/46/557308746.db2.gz BEKQUSRWQSNFLD-LBPRGKRZSA-N 0 0 444.611 4.104 50 30 IIEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[NH2+][C@@H](C)c2ccc3c(c2)CCCC3)c1C#N ZINC000014165269 557312379 /nfs/dbraw/zinc/31/23/79/557312379.db2.gz BHCKVAFRQICGSI-FDDCHVKYSA-N 0 0 434.584 4.324 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102369007 557318354 /nfs/dbraw/zinc/31/83/54/557318354.db2.gz OJBFXYGQGUGZJC-ZHHPLPSFSA-N 0 0 444.487 4.196 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2ccccc2OC)c1C ZINC000032972189 557319803 /nfs/dbraw/zinc/31/98/03/557319803.db2.gz XDBVKXKMKXCTLQ-UHFFFAOYSA-N 0 0 437.519 4.374 50 30 IIEARN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC ZINC000000837282 557336265 /nfs/dbraw/zinc/33/62/65/557336265.db2.gz LWEOGRXFPIITSY-JOCHJYFZSA-N 0 0 426.509 4.158 50 30 biogenic IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102512059 557350082 /nfs/dbraw/zinc/35/00/82/557350082.db2.gz WTGJDZASVJNKNH-LFVOPCPISA-N 0 0 436.489 4.100 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C ZINC000102516219 557350617 /nfs/dbraw/zinc/35/06/17/557350617.db2.gz AZFYSHVLDHBCHH-GHNGSUTGSA-N 0 0 435.461 4.294 50 30 IIEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 ZINC000102577461 557355185 /nfs/dbraw/zinc/35/51/85/557355185.db2.gz GGYCPDNLYPZIRU-SFHVURJKSA-N 0 0 436.309 4.493 50 30 IIEARN CN(C)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102604344 557358190 /nfs/dbraw/zinc/35/81/90/557358190.db2.gz AVTQXXNUBIFVNP-MOBKVPTQSA-N 0 0 443.459 4.287 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccnc3)ccc2O1 ZINC000102771216 557381632 /nfs/dbraw/zinc/38/16/32/557381632.db2.gz RQUDILXSBYUZPA-VAGBDARLSA-N 0 0 440.499 4.069 50 30 IIEARN CCCCCCCNC(=O)C[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 ZINC000102775764 557382291 /nfs/dbraw/zinc/38/22/91/557382291.db2.gz PCHGYLLDFKXOLJ-HSZRJFAPSA-N 0 0 446.613 4.500 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)cc1C ZINC000102872772 557395821 /nfs/dbraw/zinc/39/58/21/557395821.db2.gz QWXYELGTFYIHIE-ZHHPLPSFSA-N 0 0 444.487 4.029 50 30 IIEARN COc1ccc(/N=C2/[C@@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccccc2)cc1 ZINC000033435854 557398365 /nfs/dbraw/zinc/39/83/65/557398365.db2.gz GNLIYPIBROTKPV-UPIHBEMDSA-N 0 0 446.595 4.339 50 30 IIEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102863525 557403702 /nfs/dbraw/zinc/40/37/02/557403702.db2.gz FKMQZKBJSAGQST-MOBKVPTQSA-N 0 0 433.460 4.227 50 30 IIEARN CC[C@@H](OC(=O)/C=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000102877199 557406635 /nfs/dbraw/zinc/40/66/35/557406635.db2.gz XCSXWRSUXAHIPO-ZVBPTUHVSA-N 0 0 439.493 4.380 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102929271 557410891 /nfs/dbraw/zinc/41/08/91/557410891.db2.gz CCIKKUOHOOEKKN-HOGKFDNTSA-N 0 0 449.459 4.014 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000104130383 557451135 /nfs/dbraw/zinc/45/11/35/557451135.db2.gz WALQGOWJAIVHLY-MRJHHRETSA-N 0 0 430.416 4.230 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4cccc(OC)c4)cnn32)cc1 ZINC000044858786 557538024 /nfs/dbraw/zinc/53/80/24/557538024.db2.gz QESSEDOKWRIYDP-QHCPKHFHSA-N 0 0 444.491 4.175 50 30 IIEARN O=C(N/C(=N/c1cccc(Br)c1)NCc1ccncc1)c1cccc(F)c1 ZINC000045939954 557548661 /nfs/dbraw/zinc/54/86/61/557548661.db2.gz QPKQDKIBNKKHOL-UHFFFAOYSA-N 0 0 427.277 4.191 50 30 IIEARN COc1cc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccncc2)cc(OC)c1OC ZINC000045940462 557548853 /nfs/dbraw/zinc/54/88/53/557548853.db2.gz AQBRWPFNUDIPEA-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COc1cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000045940516 557549111 /nfs/dbraw/zinc/54/91/11/557549111.db2.gz AJOZHOZHLMHOEI-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN CN(C[C@H](CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1)C(=O)CC1CCCC1 ZINC000601014562 557629897 /nfs/dbraw/zinc/62/98/97/557629897.db2.gz WNKFFXGNKGOYEY-INIZCTEOSA-N 0 0 436.401 4.482 50 30 IIEARN N#Cc1ccc(Oc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C#N ZINC000000868199 557840121 /nfs/dbraw/zinc/84/01/21/557840121.db2.gz VJNOYFOQAVCPHZ-UHFFFAOYSA-N 0 0 427.372 4.170 50 30 IIEARN Cc1ccccc1-n1c2ncn(Cc3ccccc3C#N)c2c(=O)n(C2CCCCC2)c1=O ZINC000034694325 557848779 /nfs/dbraw/zinc/84/87/79/557848779.db2.gz NWNITCTVSRFCJI-UHFFFAOYSA-N 0 0 439.519 4.083 50 30 IIEARN N#Cc1nc(-c2ccc(OCc3ccccc3Cl)cc2)oc1N1CCC(C(N)=O)CC1 ZINC000002439947 562927717 /nfs/dbraw/zinc/92/77/17/562927717.db2.gz FPOAWAGCWLJQDU-UHFFFAOYSA-N 0 0 436.899 4.147 50 30 IIEARN CC(=O)N(c1ccc(C(C)C)c(C)c1)C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O ZINC000004105622 562942002 /nfs/dbraw/zinc/94/20/02/562942002.db2.gz HZSKPEOTWJXPHN-UHFFFAOYSA-N 0 0 432.520 4.094 50 30 IIEARN CC(C)CCCCCCNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008687891 562963155 /nfs/dbraw/zinc/96/31/55/562963155.db2.gz OVIAQMLMUCTBFS-UHFFFAOYSA-N 0 0 427.636 4.012 50 30 IIEARN COc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc(OC)c1OC ZINC000008690608 562963236 /nfs/dbraw/zinc/96/32/36/562963236.db2.gz QWBGTBNAOYLGGH-LSFURLLWSA-N 0 0 427.507 4.095 50 30 IIEARN N#Cc1c2c(c(N3CCN(Cc4ccc(F)cc4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019808948 563023160 /nfs/dbraw/zinc/02/31/60/563023160.db2.gz HPPFNLZAMLZQAO-UHFFFAOYSA-N 0 0 425.511 4.309 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102886793 568621895 /nfs/dbraw/zinc/62/18/95/568621895.db2.gz RAZMYHTVZSPYBK-MRJHHRETSA-N 0 0 427.472 4.071 50 30 IIEARN C=CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4)[nH]c(=O)c32)cc1OC ZINC000086056899 568642110 /nfs/dbraw/zinc/64/21/10/568642110.db2.gz XGGPENXEZPHQCU-QGZVFWFLSA-N 0 0 449.532 4.110 50 30 IIEARN N#Cc1c(Cl)cccc1Oc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 ZINC000001032366 568653751 /nfs/dbraw/zinc/65/37/51/568653751.db2.gz QQNOJOUBUVLQHK-UHFFFAOYSA-N 0 0 442.880 4.211 50 30 IIEARN CCc1c(C)sc(NC(=O)[C@@H]2CC(c3cc(Cl)c(OC)cc3OC)=NO2)c1C#N ZINC000001061978 568655615 /nfs/dbraw/zinc/65/56/15/568655615.db2.gz QZOQMCVAISGRPI-SFHVURJKSA-N 0 0 433.917 4.293 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1 ZINC000001897097 568741942 /nfs/dbraw/zinc/74/19/42/568741942.db2.gz BTXBTIZQUUHOJE-UUYOSTAYSA-N 0 0 447.399 4.447 50 30 IIEARN CN(CCC#N)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1 ZINC000003278352 568744836 /nfs/dbraw/zinc/74/48/36/568744836.db2.gz LIEXGCDORGOWAC-UHFFFAOYSA-N 0 0 433.533 4.064 50 30 IIEARN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000003628339 568751858 /nfs/dbraw/zinc/75/18/58/568751858.db2.gz LQEVKOQELQIURV-NRFANRHFSA-N 0 0 433.504 4.366 50 30 IIEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OCCCCC)cc3)nn2c1=O ZINC000003650938 568752762 /nfs/dbraw/zinc/75/27/62/568752762.db2.gz PSWRSGABNMPEHY-XLNRJJMWSA-N 0 0 447.560 4.500 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(OC)cc1 ZINC000100951289 568803752 /nfs/dbraw/zinc/80/37/52/568803752.db2.gz FSAYAXSFTIBYDJ-GOSISDBHSA-N 0 0 441.553 4.231 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000101238436 568803877 /nfs/dbraw/zinc/80/38/77/568803877.db2.gz YETCQLNOZJVQFP-KRWDZBQOSA-N 0 0 429.517 4.362 50 30 IIEARN Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1S(=O)(=O)N1CCCCC1 ZINC000001439224 568804557 /nfs/dbraw/zinc/80/45/57/568804557.db2.gz OYTYDDPYNJLYBU-UHFFFAOYSA-N 0 0 443.594 4.234 50 30 IIEARN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1 ZINC000009309179 568818301 /nfs/dbraw/zinc/81/83/01/568818301.db2.gz NRIROVHOYGUNIA-UHFFFAOYSA-N 0 0 437.569 4.148 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@H](c1cccc(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 ZINC000009731129 568819368 /nfs/dbraw/zinc/81/93/68/568819368.db2.gz YHJOUIJGFKSRQD-JOCHJYFZSA-N 0 0 448.504 4.186 50 30 IIEARN C=C(Cl)CSc1nnc(CNC(=O)c2sccc2C)n1-c1ccc(OC)cc1 ZINC000014997700 568827597 /nfs/dbraw/zinc/82/75/97/568827597.db2.gz OASSCWNMGTXIQQ-UHFFFAOYSA-N 0 0 434.974 4.420 50 30 IIEARN C#CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1OCC ZINC000015010669 568827810 /nfs/dbraw/zinc/82/78/10/568827810.db2.gz AWRQNSPVDJZBCN-HMAPJEAMSA-N 0 0 435.501 4.325 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2sc3c(c2c1=O)CCC3 ZINC000000630235 568832034 /nfs/dbraw/zinc/83/20/34/568832034.db2.gz HPFFNOVPLQCMKI-UHFFFAOYSA-N 0 0 439.562 4.066 50 30 IIEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C)c1C ZINC000001114299 568833565 /nfs/dbraw/zinc/83/35/65/568833565.db2.gz KDOZUPWEMAWDSJ-UHFFFAOYSA-N 0 0 449.580 4.050 50 30 IIEARN C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C)s2)c1 ZINC000002172702 568834665 /nfs/dbraw/zinc/83/46/65/568834665.db2.gz YXMAEIYXVUEUOG-IBGZPJMESA-N 0 0 431.473 4.268 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O ZINC000002386322 568835193 /nfs/dbraw/zinc/83/51/93/568835193.db2.gz BSINFTURCUHIAD-UHFFFAOYSA-N 0 0 445.566 4.009 50 30 IIEARN CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N ZINC000015838489 568844460 /nfs/dbraw/zinc/84/44/60/568844460.db2.gz MUPHQEGQZOVWMZ-INIZCTEOSA-N 0 0 436.537 4.171 50 30 IIEARN C=CCN(C(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)c1nc2c(s1)CCCC2 ZINC000023684461 568860123 /nfs/dbraw/zinc/86/01/23/568860123.db2.gz LATHEOUJHCUNQJ-UHFFFAOYSA-N 0 0 434.565 4.291 50 30 IIEARN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 ZINC000024610713 568860616 /nfs/dbraw/zinc/86/06/16/568860616.db2.gz VGTGXBGGBJTAJE-UHFFFAOYSA-N 0 0 448.972 4.085 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)s2)nnc1-c1ccc(Cl)cc1 ZINC000024730776 568860838 /nfs/dbraw/zinc/86/08/38/568860838.db2.gz IYEFWWWAZQEGGW-UHFFFAOYSA-N 0 0 446.985 4.457 50 30 IIEARN C=CCN(C(=O)CN1CCO[C@H](C)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000025836073 568862283 /nfs/dbraw/zinc/86/22/83/568862283.db2.gz PCPPKLMQWOUAIS-CYBMUJFWSA-N 0 0 426.369 4.357 50 30 IIEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)Nc1nccs1 ZINC000028422213 568864615 /nfs/dbraw/zinc/86/46/15/568864615.db2.gz OSCWRZGGEMFEKS-UHFFFAOYSA-N 0 0 440.575 4.498 50 30 IIEARN COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)cc1OC ZINC000001828633 568915838 /nfs/dbraw/zinc/91/58/38/568915838.db2.gz YISZPHYTQPYJNY-BHGWPJFGSA-N 0 0 437.525 4.176 50 30 IIEARN O=C(N=c1[nH]c2ccc([N+](=O)[O-])cc2s1)NC1(C(F)(F)F)Oc2ccccc2O1 ZINC000026771056 568916687 /nfs/dbraw/zinc/91/66/87/568916687.db2.gz TWJUPKBHDMKNRO-UHFFFAOYSA-N 0 0 426.332 4.027 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1 ZINC000008818340 568927256 /nfs/dbraw/zinc/92/72/56/568927256.db2.gz PYSANIVRAVCEND-JOCHJYFZSA-N 0 0 438.524 4.040 50 30 biogenic IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c2c1 ZINC000064473943 568929987 /nfs/dbraw/zinc/92/99/87/568929987.db2.gz KZVLCDPHSPICTR-UHFFFAOYSA-N 0 0 432.499 4.177 50 30 IIEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)c2c1 ZINC000064473587 568930534 /nfs/dbraw/zinc/93/05/34/568930534.db2.gz CRGGPJLWIYGHKT-UHFFFAOYSA-N 0 0 430.508 4.287 50 30 IIEARN CC1CCN(C(=O)c2ccc(OC[C@@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)cc2)CC1 ZINC000065178968 569114571 /nfs/dbraw/zinc/11/45/71/569114571.db2.gz BFHWCXVCRATUNJ-JOCHJYFZSA-N 0 0 445.563 4.362 50 30 IIEARN COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000014605500 569159575 /nfs/dbraw/zinc/15/95/75/569159575.db2.gz QNEYEHKUBPWMFT-SANMLTNESA-N 0 0 447.579 4.374 50 30 IIEARN Cc1c(C#N)c(NC(=O)c2cc3c(ccc4ccccc43)oc2=N)sc1C(=O)N(C)C ZINC000017096914 569172851 /nfs/dbraw/zinc/17/28/51/569172851.db2.gz AXSYERURIPKGHB-UHFFFAOYSA-N 0 0 430.489 4.261 50 30 IIEARN COc1ccccc1N=C1S[C@H](C(=O)Nc2ccc(Br)cc2)CC(=O)N1C ZINC000252618947 569198135 /nfs/dbraw/zinc/19/81/35/569198135.db2.gz LLFGZCOZCZQZLU-INIZCTEOSA-N 0 0 448.342 4.048 50 30 IIEARN CN(C)c1ccc(CC=CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000252629638 569203925 /nfs/dbraw/zinc/20/39/25/569203925.db2.gz UKQOKNKGPFYGJU-DAWUOIGASA-N 0 0 434.592 4.029 50 30 IIEARN Cc1c(N=Cc2c[nH]nc2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C ZINC000252632023 569204719 /nfs/dbraw/zinc/20/47/19/569204719.db2.gz VOMDWYYCVOXVGQ-UHFFFAOYSA-N 0 0 436.313 4.388 50 30 IIEARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H](c3ccco3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)cc1 ZINC000002265929 569216367 /nfs/dbraw/zinc/21/63/67/569216367.db2.gz NCSMTRKYTGZXKW-SDHSZQHLSA-N 0 0 449.466 4.489 50 30 IIEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)C[C@@H](C(C)C)OC3 ZINC000002304724 569271639 /nfs/dbraw/zinc/27/16/39/569271639.db2.gz ZGRLVTNPFQUDGV-INIZCTEOSA-N 0 0 438.578 4.470 50 30 IIEARN COc1ccc(Br)cc1/C=N/N=C1/SCC(=O)N1Cc1ccc(F)cc1 ZINC000002352099 569282791 /nfs/dbraw/zinc/28/27/91/569282791.db2.gz IYDHCCHSUICSLE-TUPHEPPASA-N 0 0 436.306 4.062 50 30 IIEARN C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCN1CCOCC1 ZINC000253500238 569283458 /nfs/dbraw/zinc/28/34/58/569283458.db2.gz ZXZKPBXOLRXLDZ-VMQDIAFOSA-N 0 0 429.601 4.152 50 30 biogenic IIEARN COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N ZINC000008396038 569289628 /nfs/dbraw/zinc/28/96/28/569289628.db2.gz MRICFIFVSDQYGK-FYJGNVAPSA-N 0 0 425.444 4.243 50 30 IIEARN Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1sccc1C#N ZINC000008824830 569290836 /nfs/dbraw/zinc/29/08/36/569290836.db2.gz IIOUHGWIPYBCDC-UHFFFAOYSA-N 0 0 427.507 4.312 50 30 IIEARN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000009191428 569294097 /nfs/dbraw/zinc/29/40/97/569294097.db2.gz ZUVZRGOAYCVGIH-SZVBFZGTSA-N 0 0 425.554 4.405 50 30 IIEARN COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3Cl)N3CCOCC3)o2)cc1 ZINC000027757480 569296591 /nfs/dbraw/zinc/29/65/91/569296591.db2.gz KILAELQJTKFCNL-OAQYLSRUSA-N 0 0 438.915 4.361 50 30 IIEARN Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)cc1C ZINC000002438316 569303933 /nfs/dbraw/zinc/30/39/33/569303933.db2.gz KSLATOZWPCCHKH-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(C#N)cc1)CC2 ZINC000012978573 569305751 /nfs/dbraw/zinc/30/57/51/569305751.db2.gz DSZYVTKONYULKQ-AREMUKBSSA-N 0 0 427.504 4.162 50 30 IIEARN COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccccc1C#N)CC2 ZINC000012987314 569305769 /nfs/dbraw/zinc/30/57/69/569305769.db2.gz QGHWBWARAHSSJT-DEOSSOPVSA-N 0 0 433.533 4.223 50 30 IIEARN CC(C)[C@@H]1[C@H](C(=O)N[C@H](C)Cn2ncc3ccccc3c2=O)CCN1C(=O)OC(C)(C)C ZINC000328593810 569317409 /nfs/dbraw/zinc/31/74/09/569317409.db2.gz LNUCBRHHZZNTOS-NSISKUIASA-N 0 0 442.560 4.023 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)NCc2ccc(Cl)cc2)c(C#N)c1-c1cccs1 ZINC000020066017 569332893 /nfs/dbraw/zinc/33/28/93/569332893.db2.gz GZFHJRKGLQOGHN-UHFFFAOYSA-N 0 0 439.953 4.198 50 30 IIEARN C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)cc1 ZINC000020235938 569357382 /nfs/dbraw/zinc/35/73/82/569357382.db2.gz MJNQZKIMSBAIGD-YKXMXDARSA-N 0 0 429.476 4.323 50 30 IIEARN CC(C)(C)C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000020312834 569359952 /nfs/dbraw/zinc/35/99/52/569359952.db2.gz YLJIJZLVEIFJJS-MRUKODCESA-N 0 0 445.291 4.380 50 30 IIEARN C=CCn1c(SCc2cccc(C(=O)NCc3ccncc3)c2)nnc1-c1ccco1 ZINC000096292060 569391239 /nfs/dbraw/zinc/39/12/39/569391239.db2.gz IFJPVHOTKYGDCH-UHFFFAOYSA-N 0 0 431.521 4.341 50 30 IIEARN C=CCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc(O)cc1)CC2 ZINC000096915619 569402499 /nfs/dbraw/zinc/40/24/99/569402499.db2.gz FREPMSFXIZKXAN-YWJBVVMDSA-N 0 0 428.488 4.275 50 30 IIEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1 ZINC000002481532 569404994 /nfs/dbraw/zinc/40/49/94/569404994.db2.gz DRTWMMHUKOCOOK-LJQANCHMSA-N 0 0 427.884 4.361 50 30 IIEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000002726031 569418529 /nfs/dbraw/zinc/41/85/29/569418529.db2.gz ICUDDKSDJSNCHV-UHFFFAOYSA-N 0 0 425.945 4.111 50 30 IIEARN O=C(CCS(=O)(=O)c1ccccc1)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002731617 569419357 /nfs/dbraw/zinc/41/93/57/569419357.db2.gz HYSRYLYZLMDLIQ-UHFFFAOYSA-N 0 0 429.313 4.064 50 30 IIEARN N#Cc1c2c(sc1NC(=S)NC(=O)c1ccc(Cn3cc(Cl)cn3)o1)CCCC2 ZINC000002792884 569421972 /nfs/dbraw/zinc/42/19/72/569421972.db2.gz IMGZZYVAJWZIEI-UHFFFAOYSA-N 0 0 445.957 4.117 50 30 IIEARN C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003273662 569443628 /nfs/dbraw/zinc/44/36/28/569443628.db2.gz LDCLYRVYZVSKJP-OAHLLOKOSA-N 0 0 431.627 4.119 50 30 IIEARN N#Cc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 ZINC000003296423 569444754 /nfs/dbraw/zinc/44/47/54/569444754.db2.gz XVJDWLAHLQYBTR-NRFANRHFSA-N 0 0 429.501 4.186 50 30 IIEARN COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1Cc1ccco1 ZINC000003309132 569445339 /nfs/dbraw/zinc/44/53/39/569445339.db2.gz GEBNHKDOAIFZSO-UHFFFAOYSA-N 0 0 445.504 4.197 50 30 IIEARN Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1 ZINC000003319506 569445890 /nfs/dbraw/zinc/44/58/90/569445890.db2.gz FPPIEHIRUMNGLF-UHFFFAOYSA-N 0 0 426.472 4.330 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Cl)cc2c1=O ZINC000003369946 569448292 /nfs/dbraw/zinc/44/82/92/569448292.db2.gz MLBRIDCNLMNQMW-GFCCVEGCSA-N 0 0 443.912 4.084 50 30 IIEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 ZINC000003458714 569451828 /nfs/dbraw/zinc/45/18/28/569451828.db2.gz HUSIUIGGGJOXSY-GFCCVEGCSA-N 0 0 430.551 4.441 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc(OC)c(O)c3)CC(=O)O4)C2=O)cc1 ZINC000217696101 569451867 /nfs/dbraw/zinc/45/18/67/569451867.db2.gz GXSGOOBNBJRLSE-JGVLGKFESA-N 0 0 444.439 4.467 50 30 biogenic IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(N)s1)C[C@@H](c1ccccc1)CC2 ZINC000008416964 569464086 /nfs/dbraw/zinc/46/40/86/569464086.db2.gz AAOFUBRRROPPOD-LBPRGKRZSA-N 0 0 427.580 4.057 50 30 IIEARN N#Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 ZINC000067259406 569466254 /nfs/dbraw/zinc/46/62/54/569466254.db2.gz QWUZCRLUKWPYCJ-UHFFFAOYSA-N 0 0 427.485 4.337 50 30 IIEARN CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccccc1C#N ZINC000008772241 569475301 /nfs/dbraw/zinc/47/53/01/569475301.db2.gz YGLSZFNWYNVAEL-UHFFFAOYSA-N 0 0 428.517 4.232 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000008817287 569476846 /nfs/dbraw/zinc/47/68/46/569476846.db2.gz MCMDLJITHOPZIG-DEOSSOPVSA-N 0 0 448.563 4.029 50 30 IIEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000008826266 569477547 /nfs/dbraw/zinc/47/75/47/569477547.db2.gz JPHLZAWOVMEVDA-UHFFFAOYSA-N 0 0 432.446 4.054 50 30 IIEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 ZINC000008836215 569478032 /nfs/dbraw/zinc/47/80/32/569478032.db2.gz MLDWZXYDMSBAOM-UVHMKAGCSA-N 0 0 444.495 4.180 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000008856317 569479807 /nfs/dbraw/zinc/47/98/07/569479807.db2.gz XTKNTEZVEVOHIF-OAQYLSRUSA-N 0 0 434.448 4.173 50 30 IIEARN COc1ccc(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3c2N)cc1 ZINC000039932772 569482066 /nfs/dbraw/zinc/48/20/66/569482066.db2.gz HREWMVFKBPEWCS-UHFFFAOYSA-N 0 0 445.504 4.269 50 30 IIEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)C1c2ccccc2Oc2ccccc21 ZINC000040087161 569486734 /nfs/dbraw/zinc/48/67/34/569486734.db2.gz PKWXPPXJLOUMNW-UHFFFAOYSA-N 0 0 449.514 4.313 50 30 IIEARN COc1ccc(-c2nc(NCc3ccccc3C[NH+]3CCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000040130021 569490233 /nfs/dbraw/zinc/49/02/33/569490233.db2.gz BJZOEYITHKEAIG-UHFFFAOYSA-N 0 0 429.524 4.327 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000008969937 569491975 /nfs/dbraw/zinc/49/19/75/569491975.db2.gz RSVPJFQZWWSTAV-FPTDNZKUSA-N 0 0 436.899 4.364 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008996520 569495779 /nfs/dbraw/zinc/49/57/79/569495779.db2.gz DOLCVJPLSNLTQN-QFIPXVFZSA-N 0 0 446.459 4.339 50 30 IIEARN C=CCn1c(COc2ccccc2OC)nnc1SCc1nnc(-c2ccccc2)o1 ZINC000009263326 569517129 /nfs/dbraw/zinc/51/71/29/569517129.db2.gz HFEYBNLLMVIOAU-UHFFFAOYSA-N 0 0 435.509 4.394 50 30 IIEARN CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000009272334 569517891 /nfs/dbraw/zinc/51/78/91/569517891.db2.gz LNTJULWESCSAFR-VBFAIDSNSA-N 0 0 429.517 4.477 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc2c(c1)OCO2 ZINC000009290059 569519676 /nfs/dbraw/zinc/51/96/76/569519676.db2.gz OFYWWACXKOHKAT-UHFFFAOYSA-N 0 0 428.901 4.244 50 30 IIEARN COc1ccc([C@H]2c3c4nc(-c5ccccc5)nn4cnc3OC(C)=C2C(C)=O)cc1OC ZINC000009348851 569524565 /nfs/dbraw/zinc/52/45/65/569524565.db2.gz HSTUVXPQHUGVJJ-OAQYLSRUSA-N 0 0 442.475 4.196 50 30 IIEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000009349344 569524746 /nfs/dbraw/zinc/52/47/46/569524746.db2.gz OAVSEMCXKBROHW-UHFFFAOYSA-N 0 0 439.924 4.285 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000009350792 569524847 /nfs/dbraw/zinc/52/48/47/569524847.db2.gz WHKCPDSCRBFEAW-OAQYLSRUSA-N 0 0 434.448 4.173 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(O)c3)ccc2O1 ZINC000009374295 569527128 /nfs/dbraw/zinc/52/71/28/569527128.db2.gz DBDQCAIEDVZWHN-PEBXRYMYSA-N 0 0 431.444 4.087 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000009414248 569531938 /nfs/dbraw/zinc/53/19/38/569531938.db2.gz SOLKKZUCSLAJGB-OAQYLSRUSA-N 0 0 430.416 4.386 50 30 IIEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2F)C3=O)cc1 ZINC000009420403 569532639 /nfs/dbraw/zinc/53/26/39/569532639.db2.gz UMQSSTNPVNHYOM-MTJSOVHGSA-N 0 0 426.421 4.218 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000009425158 569533121 /nfs/dbraw/zinc/53/31/21/569533121.db2.gz CLBCFBMNBQOAHA-QFIPXVFZSA-N 0 0 447.512 4.340 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000009425157 569533148 /nfs/dbraw/zinc/53/31/48/569533148.db2.gz CLBCFBMNBQOAHA-JOCHJYFZSA-N 0 0 447.512 4.340 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S/C1=N\c1nccs1 ZINC000009428148 569533482 /nfs/dbraw/zinc/53/34/82/569533482.db2.gz NIZYCRSPBUOLBT-BDXTUDPHSA-N 0 0 440.472 4.308 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)o1 ZINC000009437318 569534973 /nfs/dbraw/zinc/53/49/73/569534973.db2.gz UYPQIHWRJDZEPK-QFIPXVFZSA-N 0 0 431.444 4.138 50 30 IIEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3Br)sc2C1 ZINC000009452910 569536511 /nfs/dbraw/zinc/53/65/11/569536511.db2.gz UFLMUFDIIJVDNY-LLVKDONJSA-N 0 0 433.327 4.303 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000009459431 569536806 /nfs/dbraw/zinc/53/68/06/569536806.db2.gz CBLIOMVPXHALBY-NRFANRHFSA-N 0 0 446.415 4.092 50 30 IIEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 ZINC000009494380 569540900 /nfs/dbraw/zinc/54/09/00/569540900.db2.gz IPQZKTFOEVXGGU-MRXNPFEDSA-N 0 0 426.498 4.135 50 30 IIEARN C=CCNC(=O)CSc1nc2sc(CC)c(C)c2c(=O)n1Cc1ccc(C)cc1 ZINC000009561827 569547183 /nfs/dbraw/zinc/54/71/83/569547183.db2.gz VLMNVOFUUDFRJH-UHFFFAOYSA-N 0 0 427.595 4.080 50 30 IIEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)C1 ZINC000009594775 569550620 /nfs/dbraw/zinc/55/06/20/569550620.db2.gz VDSJJBVEFWGDNG-GJZGRUSLSA-N 0 0 431.945 4.131 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C)n3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009601433 569551588 /nfs/dbraw/zinc/55/15/88/569551588.db2.gz ZYJBYUXPULAZEI-QHCPKHFHSA-N 0 0 443.503 4.248 50 30 IIEARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Oc1ccc(-c3ccc(C#N)cc3)cc1)C2=O ZINC000009670827 569558402 /nfs/dbraw/zinc/55/84/02/569558402.db2.gz XATLABYRRMJJGJ-WGDIFIGCSA-N 0 0 445.519 4.267 50 30 IIEARN N#Cc1ccc(/C=C2/N=C(SCC(=O)N3CCCC3)N(C3CCCCCC3)C2=O)cc1 ZINC000009705541 569561463 /nfs/dbraw/zinc/56/14/63/569561463.db2.gz YOPCYPMXSYPQDS-RCCKNPSSSA-N 0 0 436.581 4.176 50 30 IIEARN CC1(C)Cc2c(C#N)c(OCC(=O)Nc3cccc(Cl)c3)nc(N3CCCC3)c2CO1 ZINC000071279256 569573447 /nfs/dbraw/zinc/57/34/47/569573447.db2.gz LMKZQKYEWLQNKQ-UHFFFAOYSA-N 0 0 440.931 4.076 50 30 IIEARN N#Cc1ccccc1COc1ccc2ccccc2c1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000009933818 569573750 /nfs/dbraw/zinc/57/37/50/569573750.db2.gz RYOULFACSPUFFL-MUFRIFMGSA-N 0 0 446.466 4.176 50 30 IIEARN C#CCOc1c(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(Br)cc1OC ZINC000009234317 518315402 /nfs/dbraw/zinc/31/54/02/518315402.db2.gz ARQAJBUYWUFVJB-BOPFTXTBSA-N 0 0 443.322 4.361 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 ZINC000096116022 518614815 /nfs/dbraw/zinc/61/48/15/518614815.db2.gz RYTHVCARWMHCGL-SIBVEZHUSA-N 0 0 439.552 4.143 50 30 biogenic IIEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCc4ccco4)cc3)c(=O)c2c1 ZINC000020745074 518617580 /nfs/dbraw/zinc/61/75/80/518617580.db2.gz JQWJKYBCTFDTTE-UHFFFAOYSA-N 0 0 443.503 4.215 50 30 IIEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2csc(C)n2)n1C ZINC000012135481 518652055 /nfs/dbraw/zinc/65/20/55/518652055.db2.gz LMAODGROBGDDPO-HNNXBMFYSA-N 0 0 433.990 4.138 50 30 IIEARN C=C(Cl)CSc1nnc(CCNC(=O)c2sccc2C)n1-c1ccc(OC)cc1 ZINC000012247014 518653351 /nfs/dbraw/zinc/65/33/51/518653351.db2.gz XBWKXXCNJSWVRE-UHFFFAOYSA-N 0 0 449.001 4.463 50 30 IIEARN C=CCC[C@@H](O)CNc1ccc(-n2nc(OCCOCC)nc2-c2ccc(C)cc2)cc1 ZINC000036145720 518721334 /nfs/dbraw/zinc/72/13/34/518721334.db2.gz GNFVTZVGRIRQMI-HSZRJFAPSA-N 0 0 436.556 4.397 50 30 IIEARN C=CCN(C(=O)/C=C/c1ccc(C)o1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000012691503 518728132 /nfs/dbraw/zinc/72/81/32/518728132.db2.gz GSTBSMBXCQQWIZ-FMIVXFBMSA-N 0 0 428.535 4.347 50 30 IIEARN C=CCN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000012977304 518736999 /nfs/dbraw/zinc/73/69/99/518736999.db2.gz MCPNBUKWESWCFR-LJQANCHMSA-N 0 0 435.461 4.019 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)COc1ccccc1 ZINC000035765453 518746543 /nfs/dbraw/zinc/74/65/43/518746543.db2.gz JEHJTWVQZLTNCF-UHFFFAOYSA-N 0 0 432.520 4.210 50 30 IIEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(-c3nnc(C)o3)c(Br)c2C)cc1 ZINC000023336389 518767301 /nfs/dbraw/zinc/76/73/01/518767301.db2.gz HHTUTXOTXIKWMQ-UHFFFAOYSA-N 0 0 442.317 4.116 50 30 IIEARN C=CCN(CC=C)CC(=O)Nc1scc(-c2ccc(OC)c(OC)c2)c1C(=O)OCC ZINC000013146105 518768210 /nfs/dbraw/zinc/76/82/10/518768210.db2.gz OQMZPBCQJPZVIY-UHFFFAOYSA-N 0 0 444.553 4.222 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000012654577 518798008 /nfs/dbraw/zinc/79/80/08/518798008.db2.gz JMJOEJOMFZOOBD-UHFFFAOYSA-N 0 0 443.887 4.244 50 30 IIEARN C=CCN1C2=C(C(=O)N(CCc3ccccc3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834573 518855919 /nfs/dbraw/zinc/85/59/19/518855919.db2.gz RCOJWZSPVIYPHH-NRFANRHFSA-N 0 0 441.453 4.297 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cc(C)c(C)cc2C)C1=O ZINC000001066722 518874214 /nfs/dbraw/zinc/87/42/14/518874214.db2.gz JUFQHHYIILHTID-JOCHJYFZSA-N 0 0 428.326 4.368 50 30 IIEARN C=CCNC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(O)cc1)CC2 ZINC000021601877 518913880 /nfs/dbraw/zinc/91/38/80/518913880.db2.gz FREPMSFXIZKXAN-BJYOTHFNSA-N 0 0 428.488 4.275 50 30 IIEARN C=CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)c1ccco1)CC2 ZINC000037604286 518924959 /nfs/dbraw/zinc/92/49/59/518924959.db2.gz HZWGSQCWLQOJNM-DFBJGRDBSA-N 0 0 444.531 4.445 50 30 IIEARN C=CCOC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1ccc(OC)cc1OC)CC2 ZINC000064754489 518977518 /nfs/dbraw/zinc/97/75/18/518977518.db2.gz WAJKMKVDMZBSJV-UHFFFAOYSA-N 0 0 446.503 4.102 50 30 IIEARN C=CCOc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000009846637 519002364 /nfs/dbraw/zinc/00/23/64/519002364.db2.gz YRWBCVWGWDDSFG-LFIBNONCSA-N 0 0 429.270 4.120 50 30 IIEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 ZINC000024610716 519037383 /nfs/dbraw/zinc/03/73/83/519037383.db2.gz SFGXSNDNXHMCLA-UHFFFAOYSA-N 0 0 448.972 4.085 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC ZINC000002503521 519047547 /nfs/dbraw/zinc/04/75/47/519047547.db2.gz GTZKFXOHSUOXPP-NRFANRHFSA-N 0 0 444.553 4.109 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(C)cc1)n2C ZINC000046017175 519074730 /nfs/dbraw/zinc/07/47/30/519074730.db2.gz IIHRBPUBOSUJST-LJQANCHMSA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCc1ccccc1 ZINC000035170906 519079283 /nfs/dbraw/zinc/07/92/83/519079283.db2.gz NKZWMQSZBJAZOQ-SFHVURJKSA-N 0 0 433.533 4.112 50 30 IIEARN C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCC)CCCC3)n1 ZINC000008916835 519082808 /nfs/dbraw/zinc/08/28/08/519082808.db2.gz PKAIWLDENCKAGV-UHFFFAOYSA-N 0 0 436.990 4.350 50 30 IIEARN C=CCn1c(CN(C)Cc2ccc(C(=O)OC)cc2)nnc1SCc1cccc(F)c1 ZINC000055072408 519179755 /nfs/dbraw/zinc/17/97/55/519179755.db2.gz QLMDODFTXUJPSV-UHFFFAOYSA-N 0 0 440.544 4.314 50 30 IIEARN C=CCn1c(CNC(=O)c2cccc(OC)c2OC)nnc1SCc1cccc(C)c1 ZINC000012471100 519182357 /nfs/dbraw/zinc/18/23/57/519182357.db2.gz CAWCRBXRFACZKZ-UHFFFAOYSA-N 0 0 438.553 4.012 50 30 IIEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1[C@@H]1COc2ccccc2O1 ZINC000008900502 519202727 /nfs/dbraw/zinc/20/27/27/519202727.db2.gz OUOWQOAQRYISFS-NRFANRHFSA-N 0 0 448.548 4.048 50 30 IIEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1 ZINC000009303034 519231734 /nfs/dbraw/zinc/23/17/34/519231734.db2.gz MUICRHCTUURRAI-UHFFFAOYSA-N 0 0 425.510 4.132 50 30 IIEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1csc(C)c1CC ZINC000017096649 519237102 /nfs/dbraw/zinc/23/71/02/519237102.db2.gz UQMBVDJIUVBSIB-UHFFFAOYSA-N 0 0 429.596 4.425 50 30 IIEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2cc(F)ccc2C)c1C ZINC000021807290 519270210 /nfs/dbraw/zinc/27/02/10/519270210.db2.gz ZMZUZQYGCRKATL-UHFFFAOYSA-N 0 0 445.498 4.071 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(Cl)cc4)nc3c2[C@@H]1c1ccco1 ZINC000009429732 519368462 /nfs/dbraw/zinc/36/84/62/519368462.db2.gz ICZZCBSDUSTILJ-LJQANCHMSA-N 0 0 436.855 4.337 50 30 IIEARN CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c1 ZINC000022415499 519706711 /nfs/dbraw/zinc/70/67/11/519706711.db2.gz QWCUNIQMJAMKRW-UHFFFAOYSA-N 0 0 427.460 4.499 50 30 IIEARN CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccco3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N32)cc1 ZINC000013752333 519758924 /nfs/dbraw/zinc/75/89/24/519758924.db2.gz NCSMTRKYTGZXKW-SDHOMARFSA-N 0 0 449.466 4.489 50 30 IIEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019535706 519759714 /nfs/dbraw/zinc/75/97/14/519759714.db2.gz VUFSTPBNSHUMHT-DEOSSOPVSA-N 0 0 431.488 4.323 50 30 IIEARN CCCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CCC)n2cnnc2S1 ZINC000009712837 519861734 /nfs/dbraw/zinc/86/17/34/519861734.db2.gz ZBCZZLSGTGMEER-UHFFFAOYSA-N 0 0 435.347 4.149 50 30 IIEARN CCCCC(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1 ZINC000022641658 519907700 /nfs/dbraw/zinc/90/77/00/519907700.db2.gz FPQOZEZZKKOWIU-RUZDIDTESA-N 0 0 435.568 4.159 50 30 IIEARN CCCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O ZINC000008613863 520180959 /nfs/dbraw/zinc/18/09/59/520180959.db2.gz ZLXHZGOPLJVBHU-UHFFFAOYSA-N 0 0 427.522 4.386 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@]21c2ccccc2NC1=O ZINC000016994399 520258050 /nfs/dbraw/zinc/25/80/50/520258050.db2.gz GDUDLMXTIQCMGZ-DEOSSOPVSA-N 0 0 443.532 4.158 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cccc(OC)c2OC)C1=O ZINC000036257730 520533352 /nfs/dbraw/zinc/53/33/52/520533352.db2.gz MZKAIJVEXJXBLM-SFQUDFHCSA-N 0 0 429.469 4.387 50 30 IIEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000020893980 520568217 /nfs/dbraw/zinc/56/82/17/520568217.db2.gz DTAJLZRQJHQOCC-UHFFFAOYSA-N 0 0 433.913 4.259 50 30 IIEARN CCOc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1OCC ZINC000018917812 520618460 /nfs/dbraw/zinc/61/84/60/520618460.db2.gz YYPHYZYYHJKBFK-FNORWQNLSA-N 0 0 446.297 4.474 50 30 IIEARN CCOc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1O ZINC000008872323 520641130 /nfs/dbraw/zinc/64/11/30/520641130.db2.gz ZLOIGRFFZGQXSM-LFVJCYFKSA-N 0 0 433.516 4.156 50 30 IIEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3Br)sc2C1 ZINC000012378130 520968288 /nfs/dbraw/zinc/96/82/88/520968288.db2.gz GTMQIJPFZPGFIG-UHFFFAOYSA-N 0 0 434.315 4.149 50 30 IIEARN CCOc1ccc(NC(=O)c2ccc(NCC(=O)NC3(C#N)CCCCCC3)cc2)cc1 ZINC000048236644 521116540 /nfs/dbraw/zinc/11/65/40/521116540.db2.gz RXCMRXFICZFADK-UHFFFAOYSA-N 0 0 434.540 4.482 50 30 IIEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(OC)cc3)S2)c1 ZINC000013424113 521393729 /nfs/dbraw/zinc/39/37/29/521393729.db2.gz CGFCSLZIAQNIDU-MAVBTGMRSA-N 0 0 427.526 4.074 50 30 IIEARN CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cn(CCC#N)c4ccccc34)C2=O)cc1 ZINC000057651822 521417277 /nfs/dbraw/zinc/41/72/77/521417277.db2.gz LWWYYVDTAGJTOA-AREMUKBSSA-N 0 0 442.519 4.157 50 30 IIEARN CCOC(=O)c1sc(N=Nc2c(C)nn(-c3ccccc3)c2N)c(C(=O)OCC)c1C ZINC000011617362 521610305 /nfs/dbraw/zinc/61/03/05/521610305.db2.gz SJXICHKEMUXOEY-WVHXLCKNSA-N 0 0 441.513 4.051 50 30 IIEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2cccc(C)c2)[C@@H](C)C1 ZINC000015786605 521678177 /nfs/dbraw/zinc/67/81/77/521678177.db2.gz OSKMLGOJIRGFST-FQEVSTJZSA-N 0 0 438.572 4.098 50 30 IIEARN CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3cccc(C#N)c3)c2)C(C(=O)OC)=C1C ZINC000035712362 521701114 /nfs/dbraw/zinc/70/11/14/521701114.db2.gz JFQJDGZAMBQIPU-OAQYLSRUSA-N 0 0 447.495 4.126 50 30 IIEARN CCSc1nnc(N2C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CCCC3=O)s1 ZINC000012412589 521794282 /nfs/dbraw/zinc/79/42/82/521794282.db2.gz USVPVAALCNVYRZ-CYBMUJFWSA-N 0 0 430.511 4.086 50 30 IIEARN COc1cc(-c2c3c(C)nn(-c4ccc(F)cc4)c3nc(N)c2C#N)cc(OC)c1OC ZINC000020519571 521892910 /nfs/dbraw/zinc/89/29/10/521892910.db2.gz XAXIJIHVKCEAEV-UHFFFAOYSA-N 0 0 433.443 4.015 50 30 IIEARN COc1cc(/C=C2\Oc3cc(OC(=O)c4ccco4)cc(C)c3C2=O)cc(OC)c1OC ZINC000011866397 521967692 /nfs/dbraw/zinc/96/76/92/521967692.db2.gz YDCLSRDFBYSKRJ-NVMNQCDNSA-N 0 0 436.416 4.449 50 30 IIEARN COc1cc(/C=C2\Oc3c(ccc(OC(=O)c4ccco4)c3C)C2=O)cc(OC)c1OC ZINC000011866183 521968902 /nfs/dbraw/zinc/96/89/02/521968902.db2.gz AIAUHXZLDZFVFF-ZDLGFXPLSA-N 0 0 436.416 4.449 50 30 biogenic IIEARN COc1cc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OCCC(C)C ZINC000096792402 521981922 /nfs/dbraw/zinc/98/19/22/521981922.db2.gz FDEHDASVAPSWSF-SDQBBNPISA-N 0 0 431.554 4.267 50 30 IIEARN COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000006906847 521992967 /nfs/dbraw/zinc/99/29/67/521992967.db2.gz NSTVJDNXVPLLQR-LPYMAVHISA-N 0 0 436.380 4.177 50 30 IIEARN COCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S ZINC000025194688 522051719 /nfs/dbraw/zinc/05/17/19/522051719.db2.gz YMFXHINLXRPVCI-UHFFFAOYSA-N 0 0 442.976 4.149 50 30 IIEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1)c1cccs1 ZINC000020589285 522068346 /nfs/dbraw/zinc/06/83/46/522068346.db2.gz IGVJVLUENUGMHX-WIYYLYMNSA-N 0 0 433.533 4.024 50 30 IIEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)OC(C)(C)C)ccc2C1=O ZINC000011869819 522822212 /nfs/dbraw/zinc/82/22/12/522822212.db2.gz NMVXFXGLSUFVBJ-FBHDLOMBSA-N 0 0 442.464 4.049 50 30 biogenic IIEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000012346949 522936036 /nfs/dbraw/zinc/93/60/36/522936036.db2.gz PXJYRRPEHXCVPD-FQEVSTJZSA-N 0 0 431.492 4.493 50 30 IIEARN COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccc(OC)cc2)cc1 ZINC000013574632 523225457 /nfs/dbraw/zinc/22/54/57/523225457.db2.gz CDIPOMZACWYORS-OAQYLSRUSA-N 0 0 442.475 4.196 50 30 IIEARN COc1ccc(Br)cc1[C@@H]1[C@H](C(C)=O)N2c3ccccc3C=C[C@H]2C1(C#N)C#N ZINC000016039486 523511849 /nfs/dbraw/zinc/51/18/49/523511849.db2.gz VUSNCTCZOOUHEM-BDTNDASRSA-N 0 0 448.320 4.448 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)cc1F ZINC000013691772 523562316 /nfs/dbraw/zinc/56/23/16/523562316.db2.gz MCRISMIJZQCGSP-NRFANRHFSA-N 0 0 436.414 4.147 50 30 IIEARN COc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2OC)cc1 ZINC000043761085 523774590 /nfs/dbraw/zinc/77/45/90/523774590.db2.gz MTKBUOBSIAZVRX-BUVRLJJBSA-N 0 0 435.505 4.244 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 ZINC000006407932 523969318 /nfs/dbraw/zinc/96/93/18/523969318.db2.gz GRMPYKZYGGBWNI-IVZQSRNASA-N 0 0 427.522 4.201 50 30 IIEARN COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000012936499 524200094 /nfs/dbraw/zinc/20/00/94/524200094.db2.gz PDWLQXZIHYCYRA-UHFFFAOYSA-N 0 0 441.871 4.075 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000009135670 524746603 /nfs/dbraw/zinc/74/66/03/524746603.db2.gz OILZEDGUVUMCQU-OXJNMPFZSA-N 0 0 427.884 4.106 50 30 IIEARN COc1ccc([C@@H]2NC(=O)N(C)C=C2C(=O)C=Cc2ccc(Br)cc2)cc1 ZINC000012389052 525265875 /nfs/dbraw/zinc/26/58/75/525265875.db2.gz PNDAMHFUSGUAMI-DVZTZUIZSA-N 0 0 427.298 4.320 50 30 IIEARN COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC ZINC000009281597 525270447 /nfs/dbraw/zinc/27/04/47/525270447.db2.gz GDWBRFLOONFRAK-XPWALMASSA-N 0 0 442.519 4.209 50 30 IIEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C#N)c3)c2)C1 ZINC000012569655 525387529 /nfs/dbraw/zinc/38/75/29/525387529.db2.gz VDSJJBVEFWGDNG-GASCZTMLSA-N 0 0 431.945 4.131 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3cc(OC)cc(OC)c3)C2)cc1 ZINC000012409775 525400848 /nfs/dbraw/zinc/40/08/48/525400848.db2.gz FVCJBYZLNLYHJF-PEBXRYMYSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4N[C@H]3c3ccc(OC)c(OC)c3)C2)cc1 ZINC000012322221 525401676 /nfs/dbraw/zinc/40/16/76/525401676.db2.gz FQEJNSZXRWRVHH-QRQCRPRQSA-N 0 0 448.479 4.075 50 30 IIEARN COc1ccc([C@H]2c3c(C)noc3NC3=C2C(=O)C[C@H](c2ccc(O)c(OC)c2)C3)cc1O ZINC000033321148 525438941 /nfs/dbraw/zinc/43/89/41/525438941.db2.gz NOMOXJQEHMDEST-CMJOXMDJSA-N 0 0 448.475 4.370 50 30 IIEARN Cc1ccc(S(=O)(=O)N(C(=N)Nc2nc(C)cc(C)n2)c2ccc(C)c(Cl)c2)cc1 ZINC000013110447 525492637 /nfs/dbraw/zinc/49/26/37/525492637.db2.gz LTHNDGRPJHVBBD-UHFFFAOYSA-N 0 0 443.960 4.205 50 30 IIEARN C[C@@H]1Oc2ccc(NC(=O)c3ccc(C#N)cc3)cc2CN(CCc2ccc(F)cc2)C1=O ZINC000035909424 525611668 /nfs/dbraw/zinc/61/16/68/525611668.db2.gz NUZZTYIHFZWVRM-KRWDZBQOSA-N 0 0 443.478 4.302 50 30 IIEARN Cc1ccc(-c2cc(C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)c3ccccc3n2)c(C)c1 ZINC000012978579 525728776 /nfs/dbraw/zinc/72/87/76/525728776.db2.gz LLAVTHMNFYVSIW-SANMLTNESA-N 0 0 427.504 4.484 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)c1OC ZINC000218109421 525768163 /nfs/dbraw/zinc/76/81/63/525768163.db2.gz JQGRXDBGSWWJRO-LELXDKESSA-N 0 0 429.428 4.156 50 30 biogenic IIEARN Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)N(CCC#N)CCC#N)o2)cc1 ZINC000036712876 525768887 /nfs/dbraw/zinc/76/88/87/525768887.db2.gz VYHJUIPULVIDNJ-UHFFFAOYSA-N 0 0 442.475 4.130 50 30 IIEARN COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)c1 ZINC000013423904 525779086 /nfs/dbraw/zinc/77/90/86/525779086.db2.gz COLOKLUIMFNEFJ-BWORXHKJSA-N 0 0 448.342 4.048 50 30 IIEARN Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc2N2CCCCC2)cc1 ZINC000012592900 525903952 /nfs/dbraw/zinc/90/39/52/525903952.db2.gz PZCMAJATLARYTQ-JPYJTQIMSA-N 0 0 440.617 4.101 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 ZINC000102892445 525981528 /nfs/dbraw/zinc/98/15/28/525981528.db2.gz FIHPKVIXYRLVGH-NXLSWJSLSA-N 0 0 441.483 4.388 50 30 IIEARN Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000012469862 526098472 /nfs/dbraw/zinc/09/84/72/526098472.db2.gz CEHSLUUYXJMSII-JMIUGGIZSA-N 0 0 430.558 4.414 50 30 IIEARN N#CCCn1cc(C(=O)Nc2ccccc2Br)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000003354166 526468176 /nfs/dbraw/zinc/46/81/76/526468176.db2.gz LFTFUWPSKJGKRR-UHFFFAOYSA-N 0 0 440.257 4.387 50 30 IIEARN N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000021799574 526786613 /nfs/dbraw/zinc/78/66/13/526786613.db2.gz UTLIYKRJKPQRSZ-RMKNXTFCSA-N 0 0 436.874 4.472 50 30 IIEARN O=C(CSc1ccccc1C(=O)Nc1cccc(C#Cc2ccccn2)c1)N1CCCC1 ZINC000040051049 527043388 /nfs/dbraw/zinc/04/33/88/527043388.db2.gz SCCQIXVBSFNNIW-UHFFFAOYSA-N 0 0 441.556 4.448 50 30 IIEARN O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccccc1 ZINC000020575874 527139168 /nfs/dbraw/zinc/13/91/68/527139168.db2.gz UIFHCABQHGKENF-UYRXBGFRSA-N 0 0 428.510 4.051 50 30 IIEARN Cc1nc2ncnn2c(C)c1CCC(=O)OCC#Cc1ccc(Oc2ccccc2)cc1 ZINC000095979718 527204207 /nfs/dbraw/zinc/20/42/07/527204207.db2.gz RRKFEMFOXSJWSJ-UHFFFAOYSA-N 0 0 426.476 4.061 50 30 IIEARN O=C(Cc1ccccc1)NC1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1 ZINC000048300365 527276166 /nfs/dbraw/zinc/27/61/66/527276166.db2.gz HVYABOIXLZNSJY-UHFFFAOYSA-N 0 0 426.460 4.148 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc(F)cc1 ZINC000032973779 527622626 /nfs/dbraw/zinc/62/26/26/527622626.db2.gz BKNREEBPMIRIAS-UHFFFAOYSA-N 0 0 425.483 4.064 50 30 IIEARN COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1 ZINC000000626120 555512555 /nfs/dbraw/zinc/51/25/55/555512555.db2.gz BRSLKOVYKLSCFH-HXUWFJFHSA-N 0 0 431.496 4.201 50 30 IIEARN COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000000625900 555512616 /nfs/dbraw/zinc/51/26/16/555512616.db2.gz NKOQGSBHIYYSRF-NMXNWIABSA-N 0 0 431.444 4.172 50 30 IIEARN O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCCCCC1 ZINC000000672050 555531565 /nfs/dbraw/zinc/53/15/65/555531565.db2.gz IEIAPWUXOWYOCM-KGENOOAVSA-N 0 0 437.359 4.470 50 30 IIEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000000702485 555543341 /nfs/dbraw/zinc/54/33/41/555543341.db2.gz KZSOLYLEDFKZJD-KRWDZBQOSA-N 0 0 441.553 4.100 50 30 IIEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Br)cc2)C2=C(CCCC2=O)N1 ZINC000000816075 555562537 /nfs/dbraw/zinc/56/25/37/555562537.db2.gz DYVOCACGXDLVQB-FQEVSTJZSA-N 0 0 429.358 4.430 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1OC ZINC000000847642 555569932 /nfs/dbraw/zinc/56/99/32/555569932.db2.gz YCFFKSUQPBGSCB-XDHUDOTRSA-N 0 0 433.504 4.238 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)c1 ZINC000000856652 555571386 /nfs/dbraw/zinc/57/13/86/555571386.db2.gz OEWSSAKLNIGHIQ-HSZRJFAPSA-N 0 0 445.471 4.495 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000858669 555572140 /nfs/dbraw/zinc/57/21/40/555572140.db2.gz KHKYJUBAGVNJRK-NRFANRHFSA-N 0 0 430.416 4.392 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001097805 555628020 /nfs/dbraw/zinc/62/80/20/555628020.db2.gz ARQRRBMRABKRAX-NRFANRHFSA-N 0 0 429.432 4.077 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001097806 555628119 /nfs/dbraw/zinc/62/81/19/555628119.db2.gz ARQRRBMRABKRAX-OAQYLSRUSA-N 0 0 429.432 4.077 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001118527 555635888 /nfs/dbraw/zinc/63/58/88/555635888.db2.gz QWMDKCDBIFSBFN-NRFANRHFSA-N 0 0 448.431 4.365 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)OCCOc2ccccc2)=C(C)NC2=C1C(=O)CCC2 ZINC000002083517 555738940 /nfs/dbraw/zinc/73/89/40/555738940.db2.gz SRCMIDZIPNJARG-XMMPIXPASA-N 0 0 433.504 4.285 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccc(F)cc2)c1=O ZINC000034694927 555809684 /nfs/dbraw/zinc/80/96/84/555809684.db2.gz IMBZSNWPVOWXFX-UHFFFAOYSA-N 0 0 445.281 4.029 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C(F)(F)F ZINC000002757498 555811471 /nfs/dbraw/zinc/81/14/71/555811471.db2.gz VFRKGDHBWQSFGX-IBGZPJMESA-N 0 0 437.458 4.499 50 30 IIEARN CCc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002880663 555854914 /nfs/dbraw/zinc/85/49/14/555854914.db2.gz JHDLGFKUJZRJHY-UHFFFAOYSA-N 0 0 447.560 4.458 50 30 IIEARN C=CCSC1=N/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)S1 ZINC000003001294 555877871 /nfs/dbraw/zinc/87/78/71/555877871.db2.gz VZQPKBCTXNDSMO-XFFZJAGNSA-N 0 0 447.319 4.198 50 30 IIEARN CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000004067991 555958019 /nfs/dbraw/zinc/95/80/19/555958019.db2.gz FIZWGONPSISODT-OAQYLSRUSA-N 0 0 431.554 4.055 50 30 IIEARN CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc(/C=N/[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000005613745 556060626 /nfs/dbraw/zinc/06/06/26/556060626.db2.gz CJCDBCYRMMHDFS-VNRSURAYSA-N 0 0 425.550 4.209 50 30 IIEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000006143648 556077765 /nfs/dbraw/zinc/07/77/65/556077765.db2.gz LPRMSKACQFWFCI-GOSISDBHSA-N 0 0 441.553 4.244 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)c(OC)c1 ZINC000006924593 556110593 /nfs/dbraw/zinc/11/05/93/556110593.db2.gz LMUWLGFPFBAZSV-PEBXRYMYSA-N 0 0 436.899 4.364 50 30 IIEARN COc1cccc(/C=C/C(=O)c2cc(Br)cc(Br)c(=O)c2O)c1 ZINC000008397943 556164524 /nfs/dbraw/zinc/16/45/24/556164524.db2.gz IXTWTQGUTCCHIH-AATRIKPKSA-N 0 0 440.087 4.182 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000008996512 556239955 /nfs/dbraw/zinc/23/99/55/556239955.db2.gz FZKGSOYTPBXNSO-JOCHJYFZSA-N 0 0 429.476 4.042 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000009379754 556286829 /nfs/dbraw/zinc/28/68/29/556286829.db2.gz JMLTXZGQPWDMRG-FQEVSTJZSA-N 0 0 427.884 4.130 50 30 IIEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000009560084 556299464 /nfs/dbraw/zinc/29/94/64/556299464.db2.gz HFZHNEBLNBZQDO-XJKSGUPXSA-N 0 0 441.911 4.370 50 30 IIEARN COC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1 ZINC000009761235 556308313 /nfs/dbraw/zinc/30/83/13/556308313.db2.gz UMMUESCEWJEDHG-HXUWFJFHSA-N 0 0 438.911 4.303 50 30 IIEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 ZINC000009846381 556313164 /nfs/dbraw/zinc/31/31/64/556313164.db2.gz AHVFPFHXDFONJU-UCXBAENPSA-N 0 0 425.407 4.435 50 30 IIEARN N#Cc1ccccc1CSCCNC(=O)NCc1ccc(COCC(F)(F)F)cc1 ZINC000032802031 556365132 /nfs/dbraw/zinc/36/51/32/556365132.db2.gz FSXHVIYATLZCNV-UHFFFAOYSA-N 0 0 437.487 4.370 50 30 IIEARN O=C(CN1CCN(c2ncccn2)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000014195900 556388110 /nfs/dbraw/zinc/38/81/10/556388110.db2.gz AQIBJWAKCJJFNL-UHFFFAOYSA-N 0 0 449.367 4.317 50 30 IIEARN N#C[C@@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000032828667 556412914 /nfs/dbraw/zinc/41/29/14/556412914.db2.gz NKHFIHDAQIRZTA-NRFANRHFSA-N 0 0 432.480 4.420 50 30 IIEARN Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3c(C#N)oc4ccccc43)o2)cc1 ZINC000014803002 556447003 /nfs/dbraw/zinc/44/70/03/556447003.db2.gz ZFYJIPYYFHRJKA-UHFFFAOYSA-N 0 0 429.432 4.382 50 30 IIEARN COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)S2)cc1 ZINC000015229886 556512956 /nfs/dbraw/zinc/51/29/56/556512956.db2.gz YTWIRGUKSGAOAG-DHDCSXOGSA-N 0 0 435.299 4.064 50 30 IIEARN CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C#N)cc1 ZINC000072300869 556523899 /nfs/dbraw/zinc/52/38/99/556523899.db2.gz GXHOVSDYARLSNF-UHFFFAOYSA-N 0 0 445.972 4.443 50 30 IIEARN COc1cc(C=NNc2cn[nH]c(=O)c2Br)ccc1OCCc1ccccc1 ZINC000031858858 556527144 /nfs/dbraw/zinc/52/71/44/556527144.db2.gz DIPKQLZNVPUBOH-UUYOSTAYSA-N 0 0 443.301 4.021 50 30 IIEARN Cc1nc(COc2ccccc2C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)no1 ZINC000032907005 556560355 /nfs/dbraw/zinc/56/03/55/556560355.db2.gz QWXUPLVKCMENCF-UHFFFAOYSA-N 0 0 431.477 4.128 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1 ZINC000015919353 556563648 /nfs/dbraw/zinc/56/36/48/556563648.db2.gz FBTKIGVYWIEJFA-QFIPXVFZSA-N 0 0 447.491 4.018 50 30 IIEARN COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(N4CCCC4)cc3OC)S2)cc1 ZINC000033432462 556564063 /nfs/dbraw/zinc/56/40/63/556564063.db2.gz HFTQOAWJSXLUHV-BKUYFWCQSA-N 0 0 439.537 4.204 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(C)c2)Nc2ccc(OC)cc2)c1C ZINC000032973307 556593705 /nfs/dbraw/zinc/59/37/05/556593705.db2.gz YYZLPOWYVMQVKK-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc(F)cc2)c1C ZINC000032973421 556594149 /nfs/dbraw/zinc/59/41/49/556594149.db2.gz DOOJKZQWCHCCNC-UHFFFAOYSA-N 0 0 425.483 4.239 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1cccc(C)c1)NCCc1c(C)nn(C)c1C ZINC000032973509 556594363 /nfs/dbraw/zinc/59/43/63/556594363.db2.gz HVEIIUKRUZPNKK-UHFFFAOYSA-N 0 0 433.556 4.185 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1 ZINC000033666649 556619958 /nfs/dbraw/zinc/61/99/58/556619958.db2.gz UFFLSXNILLXBJN-UHFFFAOYSA-N 0 0 438.474 4.344 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1 ZINC000016732154 556631639 /nfs/dbraw/zinc/63/16/39/556631639.db2.gz SLTCOSHOWZQVKF-JOCHJYFZSA-N 0 0 432.451 4.316 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Cl)c2)cc1 ZINC000016737236 556633948 /nfs/dbraw/zinc/63/39/48/556633948.db2.gz PQMAJEBLJSTXNR-FQEVSTJZSA-N 0 0 429.900 4.090 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000016805567 556643322 /nfs/dbraw/zinc/64/33/22/556643322.db2.gz WTRRYXPNNFGTTD-FQEVSTJZSA-N 0 0 436.395 4.414 50 30 IIEARN N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(Cl)cc32)cc1 ZINC000032926524 556655395 /nfs/dbraw/zinc/65/53/95/556655395.db2.gz OGCMVZKDOAZSSZ-UHFFFAOYSA-N 0 0 439.924 4.219 50 30 IIEARN C=CCO[C@@H]1CO[C@H](c2ccccc2)O[C@@H]1[C@@H]1O[C@@H](c2ccccc2)OC[C@@H]1OCC=C ZINC000299803748 556696436 /nfs/dbraw/zinc/69/64/36/556696436.db2.gz AOCWPOYVQKDAED-HGJFOVQVSA-N 0 0 438.520 4.357 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000100951253 556699911 /nfs/dbraw/zinc/69/99/11/556699911.db2.gz HZXMYOGIDFLNSG-KRWDZBQOSA-N 0 0 429.517 4.218 50 30 IIEARN CCOC(=O)c1noc(C)c1CSc1nc(C(F)F)cc(-c2cnn(C)c2C)c1C#N ZINC000013640985 556705109 /nfs/dbraw/zinc/70/51/09/556705109.db2.gz NDPLFPZHPZPLNL-UHFFFAOYSA-N 0 0 447.467 4.365 50 30 IIEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(c3ccc5c(c3)OCCO5)CO4)C2=O)c1 ZINC000013736331 556722773 /nfs/dbraw/zinc/72/27/73/556722773.db2.gz IFJMDGUPBRUXMJ-MSXFZWOLSA-N 0 0 443.455 4.439 50 30 IIEARN C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1Cl ZINC000003399659 556814439 /nfs/dbraw/zinc/81/44/39/556814439.db2.gz YOVTZYLBCRLIRX-UHFFFAOYSA-N 0 0 446.935 4.244 50 30 IIEARN C/C(=N\NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2csc(C)c2C)cc1 ZINC000019643639 556838561 /nfs/dbraw/zinc/83/85/61/556838561.db2.gz DIVVRPYDRKWCNC-ZVHZXABRSA-N 0 0 445.541 4.459 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019644275 556839032 /nfs/dbraw/zinc/83/90/32/556839032.db2.gz VLTZZSPEOIIXHC-OXQOHEQNSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NC4(C#N)CCCC4)n3C)cc2C1 ZINC000008965545 556851941 /nfs/dbraw/zinc/85/19/41/556851941.db2.gz RLLLQQPWZHIDMV-CQSZACIVSA-N 0 0 429.615 4.103 50 30 IIEARN CCOC(=O)C1CCN(CN2c3ccccc3/C(=N/c3cccc(Cl)c3)C2=O)CC1 ZINC000020058052 556975388 /nfs/dbraw/zinc/97/53/88/556975388.db2.gz PCFFLWBFVAWMGC-DAFNUICNSA-N 0 0 425.916 4.040 50 30 IIEARN O=C(c1n[nH]c2ccccc21)N1CCC[C@]2(C1)Nc1ccccc1NC2=NC1CCCC1 ZINC000097087105 556983142 /nfs/dbraw/zinc/98/31/42/556983142.db2.gz BYPPVBULENDLIK-RUZDIDTESA-N 0 0 428.540 4.416 50 30 IIEARN CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NCc2ccccn2)cc1 ZINC000046125723 557037817 /nfs/dbraw/zinc/03/78/17/557037817.db2.gz CXQMNOFKSSQFSK-UHFFFAOYSA-N 0 0 430.508 4.273 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2C)c1 ZINC000046125297 557037838 /nfs/dbraw/zinc/03/78/38/557037838.db2.gz FZZOKOXZBRNWHU-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN O=C(N=C(NCc1ccccn1)Nc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000046126300 557038185 /nfs/dbraw/zinc/03/81/85/557038185.db2.gz LHOIHUBKJJJKAI-UHFFFAOYSA-N 0 0 426.835 4.001 50 30 IIEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)c(F)c1 ZINC000046129413 557039362 /nfs/dbraw/zinc/03/93/62/557039362.db2.gz UPYJZAPZEBZULS-OAHLLOKOSA-N 0 0 438.272 4.104 50 30 IIEARN Cc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Br)cc2)cc1C ZINC000046129405 557039371 /nfs/dbraw/zinc/03/93/71/557039371.db2.gz BDKYXZQPYQNWQR-LJQANCHMSA-N 0 0 430.346 4.443 50 30 IIEARN CCc1ccc(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)cc1 ZINC000046140746 557042018 /nfs/dbraw/zinc/04/20/18/557042018.db2.gz KUAXBGGFOOAVIE-UHFFFAOYSA-N 0 0 436.600 4.077 50 30 IIEARN CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O ZINC000048987118 557082528 /nfs/dbraw/zinc/08/25/28/557082528.db2.gz FLPXOMIVLQHAMB-UHFFFAOYSA-N 0 0 425.492 4.175 50 30 IIEARN COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)CC2)cc1 ZINC000049573964 557113783 /nfs/dbraw/zinc/11/37/83/557113783.db2.gz YMGHBXFFENZGDG-QYBDOPJKSA-N 0 0 442.563 4.324 50 30 IIEARN C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc21 ZINC000001194689 557119888 /nfs/dbraw/zinc/11/98/88/557119888.db2.gz IJUIYQVVBRSMLX-UHFFFAOYSA-N 0 0 432.501 4.003 50 30 IIEARN C=CCn1c(SCc2nc3ccc(Cl)cc3n2CCO)nnc1-c1ccccc1 ZINC000002638987 557120059 /nfs/dbraw/zinc/12/00/59/557120059.db2.gz BIRZRHRWXYQKHF-UHFFFAOYSA-N 0 0 425.945 4.419 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000008857967 557124564 /nfs/dbraw/zinc/12/45/64/557124564.db2.gz KUUCUYPCPMGLTR-QHCPKHFHSA-N 0 0 426.472 4.425 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000676104 557133990 /nfs/dbraw/zinc/13/39/90/557133990.db2.gz RYAMFWJTTOZRHY-QFIPXVFZSA-N 0 0 433.464 4.210 50 30 IIEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc21 ZINC000101047235 557215622 /nfs/dbraw/zinc/21/56/22/557215622.db2.gz RSHSDVIWIGLZJY-LQKURTRISA-N 0 0 429.528 4.144 50 30 IIEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCc1ncc(-c2ccc(C)cc2)o1 ZINC000011644737 557219142 /nfs/dbraw/zinc/21/91/42/557219142.db2.gz KRVDBMIQOVCJAJ-UHFFFAOYSA-N 0 0 439.493 4.018 50 30 IIEARN COc1ccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1 ZINC000025665772 557220946 /nfs/dbraw/zinc/22/09/46/557220946.db2.gz XFWQOKVGKAGKDI-HYARGMPZSA-N 0 0 442.566 4.049 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Br)cc1 ZINC000101069978 557223685 /nfs/dbraw/zinc/22/36/85/557223685.db2.gz LXWSVPRYNODBAU-SQUHQTGPSA-N 0 0 448.338 4.111 50 30 IIEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)c2)c1 ZINC000024927676 557231582 /nfs/dbraw/zinc/23/15/82/557231582.db2.gz UDHYUYJFKMTCIM-UHFFFAOYSA-N 0 0 430.416 4.042 50 30 IIEARN CN=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018180986 557246030 /nfs/dbraw/zinc/24/60/30/557246030.db2.gz HPPFSPYLYQHOTJ-INIZCTEOSA-N 0 0 438.336 4.274 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195437 557247562 /nfs/dbraw/zinc/24/75/62/557247562.db2.gz KOBXNYIHHBLDMQ-LJQANCHMSA-N 0 0 430.464 4.274 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(C)s2)cc1OC ZINC000018200525 557249131 /nfs/dbraw/zinc/24/91/31/557249131.db2.gz HFNCOBYXLHFOAT-XCLFUZPHSA-N 0 0 437.521 4.461 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 ZINC000101288231 557268641 /nfs/dbraw/zinc/26/86/41/557268641.db2.gz VMUWWNDWSDNALK-JBCNATCCSA-N 0 0 432.501 4.330 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCc3ccccc3C2)c1 ZINC000014114765 557303985 /nfs/dbraw/zinc/30/39/85/557303985.db2.gz DXLSNKVXWFCYAU-UHFFFAOYSA-N 0 0 427.529 4.488 50 30 IIEARN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)cc1 ZINC000002812798 557323098 /nfs/dbraw/zinc/32/30/98/557323098.db2.gz LRNQQCVJQASFIH-ZHZULCJRSA-N 0 0 435.476 4.146 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 ZINC000102490246 557332269 /nfs/dbraw/zinc/33/22/69/557332269.db2.gz OIGUVAWKYWJRCC-LFVOPCPISA-N 0 0 444.325 4.216 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102600657 557357842 /nfs/dbraw/zinc/35/78/42/557357842.db2.gz KSAVKERUYVHXDR-MRJHHRETSA-N 0 0 448.431 4.208 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102648820 557361215 /nfs/dbraw/zinc/36/12/15/557361215.db2.gz GOQSEFGMJBWLTD-CQFCTDAOSA-N 0 0 435.520 4.419 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 ZINC000102689238 557363870 /nfs/dbraw/zinc/36/38/70/557363870.db2.gz GOVXGMVYTVUIIY-LFVOPCPISA-N 0 0 438.823 4.463 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4F)CC3)c2c1 ZINC000044167593 557365227 /nfs/dbraw/zinc/36/52/27/557365227.db2.gz BLVHEBGAZOCVKU-UHFFFAOYSA-N 0 0 432.499 4.177 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000102803575 557386004 /nfs/dbraw/zinc/38/60/04/557386004.db2.gz HPXXMMKYTUGICK-MRJHHRETSA-N 0 0 443.503 4.409 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1 ZINC000102863204 557403170 /nfs/dbraw/zinc/40/31/70/557403170.db2.gz IGYSWBCXRYOBPV-JBCNATCCSA-N 0 0 434.879 4.366 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000102876882 557406419 /nfs/dbraw/zinc/40/64/19/557406419.db2.gz FEKYASVWXDIZAQ-HOGKFDNTSA-N 0 0 432.476 4.394 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102883861 557408769 /nfs/dbraw/zinc/40/87/69/557408769.db2.gz HZRMCMJAMLTSKV-NMSSPVSYSA-N 0 0 445.471 4.234 50 30 IIEARN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000102897481 557411222 /nfs/dbraw/zinc/41/12/22/557411222.db2.gz HGLQCVFGZOFRGV-NHFXJNLRSA-N 0 0 439.851 4.269 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000102931043 557412608 /nfs/dbraw/zinc/41/26/08/557412608.db2.gz DMVJBWRTAOUNIO-GHNGSUTGSA-N 0 0 435.461 4.294 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1C ZINC000103143816 557423297 /nfs/dbraw/zinc/42/32/97/557423297.db2.gz QVNXBFLDVXHPOT-HOGKFDNTSA-N 0 0 438.524 4.027 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 ZINC000104004210 557448724 /nfs/dbraw/zinc/44/87/24/557448724.db2.gz RNWYSBXRUAHDAY-LEQIOXTRSA-N 0 0 435.520 4.202 50 30 IIEARN C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000002938420 557684246 /nfs/dbraw/zinc/68/42/46/557684246.db2.gz QWWPPXXUFBREEN-HSZRJFAPSA-N 0 0 428.492 4.239 50 30 IIEARN C=CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC)cc1Br ZINC000028332240 557711539 /nfs/dbraw/zinc/71/15/39/557711539.db2.gz LYBSAKRUXJMQKD-UHFFFAOYSA-N 0 0 438.343 4.003 50 30 IIEARN N#CCC1(CNC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000225481411 557728095 /nfs/dbraw/zinc/72/80/95/557728095.db2.gz CONMUHIIIZHOKC-UHFFFAOYSA-N 0 0 431.414 4.147 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(O)c(OCC)c2)C1=O ZINC000000872417 557845523 /nfs/dbraw/zinc/84/55/23/557845523.db2.gz HOJMPBXDIRGQLV-UYRXBGFRSA-N 0 0 441.505 4.343 50 30 IIEARN N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@](=O)C(F)(F)F ZINC000001532157 562922459 /nfs/dbraw/zinc/92/24/59/562922459.db2.gz ZOCSXAVNDGMNBV-AREMUKBSSA-N 0 0 437.152 4.279 50 30 in-man IIEARN CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002427517 562927593 /nfs/dbraw/zinc/92/75/93/562927593.db2.gz FLFWLCBZQSQBMY-QFIPXVFZSA-N 0 0 436.474 4.135 50 30 IIEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000002501878 562928227 /nfs/dbraw/zinc/92/82/27/562928227.db2.gz AFEXFLLLDRYQOH-QFIPXVFZSA-N 0 0 430.460 4.326 50 30 IIEARN Cc1cnc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cn1 ZINC000002641711 562929081 /nfs/dbraw/zinc/92/90/81/562929081.db2.gz NMZZLEXBYPCAPG-UHFFFAOYSA-N 0 0 438.443 4.379 50 30 IIEARN CCN(CC)c1nc2nc(C)nc3[nH]c4c(c(c1C#N)c23)CC(=O)N4c1ccc(Cl)cc1 ZINC000003307992 562933993 /nfs/dbraw/zinc/93/39/93/562933993.db2.gz CGZYYWMJXKCNRX-UHFFFAOYSA-N 0 0 445.914 4.407 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000006499097 562946980 /nfs/dbraw/zinc/94/69/80/562946980.db2.gz GSRVXHZORCPCAJ-OAQYLSRUSA-N 0 0 434.448 4.173 50 30 IIEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cc(C)cc(C)c1 ZINC000008684457 562962176 /nfs/dbraw/zinc/96/21/76/562962176.db2.gz ZEMQTQURVVUXAR-NRFANRHFSA-N 0 0 444.597 4.231 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cccc(C)n2)cc1OC ZINC000008741399 562963878 /nfs/dbraw/zinc/96/38/78/562963878.db2.gz QNPNZYIZUBBANC-HXUWFJFHSA-N 0 0 436.489 4.252 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC ZINC000102885318 568621902 /nfs/dbraw/zinc/62/19/02/568621902.db2.gz KUVPVVGFQIARHV-MOBKVPTQSA-N 0 0 448.475 4.325 50 30 IIEARN C[C@@H](NC(=O)CON=C1CCN(C(=O)Nc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000025151110 568643224 /nfs/dbraw/zinc/64/32/24/568643224.db2.gz XYYAMBLXJWXGRX-MRXNPFEDSA-N 0 0 428.920 4.218 50 30 IIEARN C=CCn1c(SC/C=C(/C)Cl)nc2ccc(I)cc2c1=O ZINC000000987239 568648995 /nfs/dbraw/zinc/64/89/95/568648995.db2.gz ADUHCLHRRCUIPG-POHAHGRESA-N 0 0 432.714 4.422 50 30 IIEARN COc1cccc([C@H]2C(C(=O)Nc3ccccc3F)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000001010238 568651978 /nfs/dbraw/zinc/65/19/78/568651978.db2.gz SPAGIGQSGXREBY-QFIPXVFZSA-N 0 0 436.483 4.450 50 30 IIEARN Cc1cc(OCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)ccc1C(C)C ZINC000031797002 568742552 /nfs/dbraw/zinc/74/25/52/568742552.db2.gz GMCOJXDDTGGKCW-UHFFFAOYSA-N 0 0 449.530 4.025 50 30 IIEARN COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(C#N)cc4)c2=O)C(=O)CC(C)(C)C3)cc1 ZINC000001424552 568793762 /nfs/dbraw/zinc/79/37/62/568793762.db2.gz KUGWRLBUQTZIGL-UHFFFAOYSA-N 0 0 441.487 4.125 50 30 IIEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000004008748 568803640 /nfs/dbraw/zinc/80/36/40/568803640.db2.gz FRIIQROATIRGLM-JOCHJYFZSA-N 0 0 432.455 4.036 50 30 IIEARN COc1ccc(C2=NC(=S)N3c4cc(C#N)c(C#N)cc4N[C@]3(c3ccccc3)C2)cc1 ZINC000085408672 568817878 /nfs/dbraw/zinc/81/78/78/568817878.db2.gz MXJBEYXPLOJJMA-RUZDIDTESA-N 0 0 435.512 4.453 50 30 IIEARN C=CCc1cccc([C@H]2OC(c3cccc(Br)c3)=NN2C(C)=O)c1OC(C)=O ZINC000010059072 568819643 /nfs/dbraw/zinc/81/96/43/568819643.db2.gz UDRXLSPZQARXBJ-OAQYLSRUSA-N 0 0 443.297 4.342 50 30 IIEARN C=CCN(CC=C)C(=O)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cccc(C)c2)C1 ZINC000012062028 568821234 /nfs/dbraw/zinc/82/12/34/568821234.db2.gz UWKOHLTZEQDHFE-HXUWFJFHSA-N 0 0 428.536 4.066 50 30 IIEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 ZINC000016788646 568830275 /nfs/dbraw/zinc/83/02/75/568830275.db2.gz WRGUCRGVQITUNT-UHFFFAOYSA-N 0 0 444.358 4.410 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccnc1 ZINC000000720466 568832249 /nfs/dbraw/zinc/83/22/49/568832249.db2.gz ATFYCSZULDPJLJ-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccncc1 ZINC000002399204 568835037 /nfs/dbraw/zinc/83/50/37/568835037.db2.gz KJFZQIKTEWISME-UHFFFAOYSA-N 0 0 430.331 4.019 50 30 IIEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1OC ZINC000002434958 568835693 /nfs/dbraw/zinc/83/56/93/568835693.db2.gz ZQMBEZXRDJBSMS-UHFFFAOYSA-N 0 0 444.944 4.436 50 30 IIEARN C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nncs2)c1 ZINC000002429398 568835798 /nfs/dbraw/zinc/83/57/98/568835798.db2.gz COEARLQCMUWEPZ-IBGZPJMESA-N 0 0 431.473 4.268 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(F)cc1 ZINC000002443920 568835925 /nfs/dbraw/zinc/83/59/25/568835925.db2.gz PGDZQWJNMYDPSZ-UHFFFAOYSA-N 0 0 428.489 4.018 50 30 IIEARN C=CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)c1 ZINC000015867993 568851389 /nfs/dbraw/zinc/85/13/89/568851389.db2.gz LQBAASOIRGHPIH-HXUWFJFHSA-N 0 0 438.491 4.072 50 30 IIEARN C=CCn1c(SCC(=O)Nc2sccc2C(=O)OCC)nnc1C1CCCCC1 ZINC000024828741 568861102 /nfs/dbraw/zinc/86/11/02/568861102.db2.gz KGERJFUUJRPLHE-UHFFFAOYSA-N 0 0 434.587 4.481 50 30 IIEARN C=CCN(C(=O)Cn1cnc([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000026123637 568862558 /nfs/dbraw/zinc/86/25/58/568862558.db2.gz QQTJMRDWANSMOT-UHFFFAOYSA-N 0 0 438.296 4.441 50 30 IIEARN C#CC(CC)(CC)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C ZINC000027194711 568862926 /nfs/dbraw/zinc/86/29/26/568862926.db2.gz FYSRJPVRWIXTBF-HKUYNNGSSA-N 0 0 425.602 4.492 50 30 IIEARN CSCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)o1 ZINC000012946954 568871337 /nfs/dbraw/zinc/87/13/37/568871337.db2.gz YZEZGNGKJPYFDB-UHFFFAOYSA-N 0 0 445.545 4.141 50 30 IIEARN CC(=O)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1NC=CC(=O)C(F)(F)F ZINC000102884213 568890392 /nfs/dbraw/zinc/89/03/92/568890392.db2.gz WDFMJRXKBZTXMV-GCZGRYASSA-N 0 0 448.397 4.130 50 30 IIEARN COc1cc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc43)CC2)cc(OC)c1 ZINC000064473914 568929984 /nfs/dbraw/zinc/92/99/84/568929984.db2.gz OVCVWMVSOLXZMQ-UHFFFAOYSA-N 0 0 430.508 4.287 50 30 IIEARN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167602 568968529 /nfs/dbraw/zinc/96/85/29/568968529.db2.gz UJTVNPGTVMWSML-RUZDIDTESA-N 0 0 447.560 4.032 50 30 IIEARN CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000064872176 568977953 /nfs/dbraw/zinc/97/79/53/568977953.db2.gz XIIBUZHDHPOUMM-UHFFFAOYSA-N 0 0 441.534 4.096 50 30 IIEARN COc1ccc(C(=O)N2c3cc(CNC(=O)c4ccc(C#N)cc4)ccc3C[C@@H]2C)cc1 ZINC000064990142 569083131 /nfs/dbraw/zinc/08/31/31/569083131.db2.gz KVEPILUSXYCZEE-KRWDZBQOSA-N 0 0 425.488 4.088 50 30 IIEARN N#Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(C(=O)N4CCCCC4)cc3)C2)cc1 ZINC000065178488 569114421 /nfs/dbraw/zinc/11/44/21/569114421.db2.gz QQPLTRKWLUJKIW-OAQYLSRUSA-N 0 0 431.536 4.116 50 30 IIEARN CCOc1cc2c(cc1CNC(=O)CSc1nc(C)c(C)c(C)c1C#N)O[C@H](C)C2 ZINC000007097476 569132359 /nfs/dbraw/zinc/13/23/59/569132359.db2.gz WYBTVANWZIFLHK-CYBMUJFWSA-N 0 0 425.554 4.009 50 30 IIEARN COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 ZINC000007097316 569132371 /nfs/dbraw/zinc/13/23/71/569132371.db2.gz KHAGREZNNNQTDB-HXUWFJFHSA-N 0 0 425.554 4.352 50 30 IIEARN COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 ZINC000007097319 569132409 /nfs/dbraw/zinc/13/24/09/569132409.db2.gz KHAGREZNNNQTDB-FQEVSTJZSA-N 0 0 425.554 4.352 50 30 IIEARN C=CCNC(=O)[C@H]1CCCN(C(=O)Nc2ccc(NC(=O)Nc3ccc(CC)cc3)cc2)C1 ZINC000065315512 569134143 /nfs/dbraw/zinc/13/41/43/569134143.db2.gz YXCFDWUCBUWDAG-IBGZPJMESA-N 0 0 449.555 4.439 50 30 IIEARN Cc1ccccc1CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000010059099 569152063 /nfs/dbraw/zinc/15/20/63/569152063.db2.gz VTKMMIFQVPYGTK-GYBKLEMWSA-N 0 0 441.483 4.131 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc(N)c(C#N)c(C4CC4)c3C#N)sc2C1 ZINC000013577361 569155888 /nfs/dbraw/zinc/15/58/88/569155888.db2.gz LOEKHVRDDBNURD-NSHDSACASA-N 0 0 448.577 4.073 50 30 IIEARN Cc1ccc(/C=N/N2CC(=O)N3[C@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@H]3C2=O)cc1 ZINC000002100219 569179671 /nfs/dbraw/zinc/17/96/71/569179671.db2.gz WWRRANZAOUJFAI-GETMPGKLSA-N 0 0 448.526 4.195 50 30 biogenic IIEARN CCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=NO)c4ccccc4C3c3ccccc32)cc1 ZINC000252593664 569192863 /nfs/dbraw/zinc/19/28/63/569192863.db2.gz BLFGYNNFNVQHRM-AYIBLLACSA-N 0 0 438.483 4.096 50 30 IIEARN COc1cccc(N=C2S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)c1 ZINC000252597054 569193257 /nfs/dbraw/zinc/19/32/57/569193257.db2.gz COLOKLUIMFNEFJ-MRXNPFEDSA-N 0 0 448.342 4.048 50 30 IIEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3cc4c(cc3Cl)OCO4)C(=O)N2C)cc1 ZINC000252600888 569193637 /nfs/dbraw/zinc/19/36/37/569193637.db2.gz DUZZTLRUHXPPCH-QODQPWGKSA-N 0 0 444.896 4.479 50 30 IIEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)N2C)cc1 ZINC000252606075 569194582 /nfs/dbraw/zinc/19/45/82/569194582.db2.gz GPETYRPKMNMIMC-RUTCVDLDSA-N 0 0 446.912 4.465 50 30 IIEARN COc1ccc(Nc2nc(N=NCc3ccccc3F)nc(NCc3ccco3)n2)cc1 ZINC000252622146 569201853 /nfs/dbraw/zinc/20/18/53/569201853.db2.gz NPUQHYFSIXLNCB-UHFFFAOYSA-N 0 0 433.447 4.414 50 30 aggregator IIEARN CC(=NNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccoc2C)c1 ZINC000252625404 569203190 /nfs/dbraw/zinc/20/31/90/569203190.db2.gz QJHFHXMALVKGGP-UHFFFAOYSA-N 0 0 431.901 4.196 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccccc3OC)S2)cc1 ZINC000252629453 569203918 /nfs/dbraw/zinc/20/39/18/569203918.db2.gz UGFGVRGMHONJAN-IBGZPJMESA-N 0 0 427.526 4.074 50 30 IIEARN Cc1cccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 ZINC000002220326 569204624 /nfs/dbraw/zinc/20/46/24/569204624.db2.gz HSPNDLZFNLIMDS-UVHMKAGCSA-N 0 0 440.532 4.349 50 30 IIEARN CCCCCCCC[S@](=O)[C@@H]1CS(=O)(=O)C[C@@H]1[S@@](=O)CCCCCCCC ZINC000195814693 569205827 /nfs/dbraw/zinc/20/58/27/569205827.db2.gz GJEMEMLEWOKQCH-RXJAJXMTSA-N 0 0 440.737 4.370 50 30 IIEARN COc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)c2c(OC)cccc12 ZINC000002254827 569216791 /nfs/dbraw/zinc/21/67/91/569216791.db2.gz LVIXFDNTXGSJKY-OVVQPSECSA-N 0 0 444.535 4.290 50 30 IIEARN O=C1c2ccc3c(c2O/C1=C\c1ccc2c(c1)OCCO2)[C@H](c1cccc(O)c1)CC(=O)O3 ZINC000253413461 569266049 /nfs/dbraw/zinc/26/60/49/569266049.db2.gz UVIAPUVEVZKOSO-JGVLGKFESA-N 0 0 442.423 4.221 50 30 biogenic IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000027550333 569271932 /nfs/dbraw/zinc/27/19/32/569271932.db2.gz ZFHNLFGKDURBNC-UYRXBGFRSA-N 0 0 441.505 4.256 50 30 IIEARN CC(C)CCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc21 ZINC000002376385 569289431 /nfs/dbraw/zinc/28/94/31/569289431.db2.gz SHOOHPASPULPBN-IPPBACCNSA-N 0 0 439.523 4.306 50 30 IIEARN C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002411320 569300907 /nfs/dbraw/zinc/30/09/07/569300907.db2.gz QODLKGJSYOAAOM-DNVCBOLYSA-N 0 0 429.542 4.058 50 30 IIEARN Cc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002415313 569301337 /nfs/dbraw/zinc/30/13/37/569301337.db2.gz ATBPTQPBQDHFQG-CVKSISIWSA-N 0 0 441.516 4.190 50 30 IIEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3ccccc3s2)c1C#N ZINC000013098061 569309727 /nfs/dbraw/zinc/30/97/27/569309727.db2.gz SVQSWFLROLOFEL-HNNXBMFYSA-N 0 0 426.567 4.496 50 30 IIEARN N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])cc1 ZINC000013148103 569311901 /nfs/dbraw/zinc/31/19/01/569311901.db2.gz LDVYXJYPWVSPAJ-UHFFFAOYSA-N 0 0 431.539 4.323 50 30 IIEARN COc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)cc1 ZINC000328592479 569317219 /nfs/dbraw/zinc/31/72/19/569317219.db2.gz VULRRCBIMUUIGS-JTSKRJEESA-N 0 0 432.476 4.312 50 30 IIEARN COC1(CNC(=O)c2ccccc2CC2CCN(C(=O)OC(C)(C)C)CC2)CCOCC1 ZINC000328593446 569317315 /nfs/dbraw/zinc/31/73/15/569317315.db2.gz QGDTXPDUTGDYNX-UHFFFAOYSA-N 0 0 446.588 4.376 50 30 IIEARN C[C@H](OC(=O)/C=C\c1cc(Cl)c2c(c1)OCCO2)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000096405145 569400660 /nfs/dbraw/zinc/40/06/60/569400660.db2.gz ZGWJCENDAFNWLI-PZBKNZOISA-N 0 0 447.274 4.220 50 30 IIEARN CCCC(=O)C1C(=O)C(C)(C)C(=O)C2CC3C(=O)[C@H](C)C(=O)C(C(=O)CCC)[C@@]3(O)O[C@H]21 ZINC000096563830 569401268 /nfs/dbraw/zinc/40/12/68/569401268.db2.gz XCEBACPDMJOJCP-CLXYNAHZSA-N 0 0 448.512 4.140 50 30 IIEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(Br)cc1 ZINC000002487249 569405211 /nfs/dbraw/zinc/40/52/11/569405211.db2.gz USJYASSBLOBEMQ-ZBFHGGJFSA-N 0 0 435.343 4.217 50 30 IIEARN N#Cc1c(N)nc(SCC(=O)Nc2cccc3ncccc32)c(C#N)c1-c1cccs1 ZINC000215676359 569411311 /nfs/dbraw/zinc/41/13/11/569411311.db2.gz WLAWTIYYWWFQAV-UHFFFAOYSA-N 0 0 442.529 4.415 50 30 IIEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000002622600 569411331 /nfs/dbraw/zinc/41/13/31/569411331.db2.gz PDAHGCLIMZOBOL-UHFFFAOYSA-N 0 0 447.516 4.200 50 30 IIEARN C=CCn1c(=O)c2c(-c3ccco3)csc2nc1SCC(=O)NC1CCCCC1 ZINC000002633948 569412646 /nfs/dbraw/zinc/41/26/46/569412646.db2.gz XOSADGBEUNHWCZ-UHFFFAOYSA-N 0 0 429.567 4.445 50 30 IIEARN Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc(I)c1)CCCC3 ZINC000002831455 569423284 /nfs/dbraw/zinc/42/32/84/569423284.db2.gz GOYIKQPVHMYACZ-KEBDBYFISA-N 0 0 449.317 4.132 50 30 IIEARN N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 ZINC000057473513 569435762 /nfs/dbraw/zinc/43/57/62/569435762.db2.gz YBUKOWWKNOVNNV-UHFFFAOYSA-N 0 0 446.557 4.303 50 30 IIEARN COc1cccc(NC(=S)N/N=C2/c3ccccc3N(Cc3ccc(F)cc3)C2=O)c1 ZINC000003042821 569438508 /nfs/dbraw/zinc/43/85/08/569438508.db2.gz XRYXKXPOLHPNSP-QLYXXIJNSA-N 0 0 434.496 4.072 50 30 IIEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccccc3C#N)cc12 ZINC000003228463 569442259 /nfs/dbraw/zinc/44/22/59/569442259.db2.gz OYSASAODWAGLPO-UHFFFAOYSA-N 0 0 434.452 4.202 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2c(C)noc2C)c1 ZINC000003308720 569445338 /nfs/dbraw/zinc/44/53/38/569445338.db2.gz ZTUBLLJBVWAXKI-UHFFFAOYSA-N 0 0 426.494 4.030 50 30 IIEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(Br)cc2)c1=O ZINC000003311043 569445474 /nfs/dbraw/zinc/44/54/74/569445474.db2.gz CGMNWGVYVLEQGT-UHFFFAOYSA-N 0 0 432.281 4.232 50 30 IIEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccccc2c(=O)n1[C@H](C)CC ZINC000003430328 569450798 /nfs/dbraw/zinc/45/07/98/569450798.db2.gz JNYSLIAOZBMOSX-GFCCVEGCSA-N 0 0 442.566 4.352 50 30 IIEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O ZINC000003470632 569452085 /nfs/dbraw/zinc/45/20/85/569452085.db2.gz NJXDKQLLNFKJCB-ZDUSSCGKSA-N 0 0 431.558 4.369 50 30 IIEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nc2sc(C)c(C)c2c1=O ZINC000003470636 569452116 /nfs/dbraw/zinc/45/21/16/569452116.db2.gz NJXDKQLLNFKJCB-CYBMUJFWSA-N 0 0 431.558 4.369 50 30 IIEARN Cc1ccc(Oc2ccccc2NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)cc1 ZINC000031296267 569455592 /nfs/dbraw/zinc/45/55/92/569455592.db2.gz FRDMVZJWAQMDLQ-UHFFFAOYSA-N 0 0 435.505 4.232 50 30 IIEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@H](c1coc2ccccc2c1=O)CC(=O)O3 ZINC000218090947 569456250 /nfs/dbraw/zinc/45/62/50/569456250.db2.gz AINWALIFTSNMRP-SOFYTKRASA-N 0 0 437.407 4.245 50 30 biogenic IIEARN N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008764004 569474570 /nfs/dbraw/zinc/47/45/70/569474570.db2.gz VCRBNHKPYGQESA-UHFFFAOYSA-N 0 0 441.450 4.229 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)cc1 ZINC000009046407 569498393 /nfs/dbraw/zinc/49/83/93/569498393.db2.gz WVDYVYOSXOZKDJ-QFIPXVFZSA-N 0 0 430.460 4.326 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nc2ccc(Cl)cc2c1=O ZINC000009053878 569498891 /nfs/dbraw/zinc/49/88/91/569498891.db2.gz CQFDUIYBXHBYFS-UHFFFAOYSA-N 0 0 430.913 4.228 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000009076486 569500290 /nfs/dbraw/zinc/50/02/90/569500290.db2.gz IQHKJEBSCMDGCK-NRFANRHFSA-N 0 0 448.431 4.365 50 30 IIEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)sc1C ZINC000009274942 569518330 /nfs/dbraw/zinc/51/83/30/569518330.db2.gz BELJXUPQKTZKOL-GOSISDBHSA-N 0 0 435.461 4.451 50 30 IIEARN Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc(C#N)cc1 ZINC000009283519 569518921 /nfs/dbraw/zinc/51/89/21/569518921.db2.gz MHAOJLQTFWYSDH-UHFFFAOYSA-N 0 0 443.290 4.214 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(OC)c1 ZINC000009289922 569519670 /nfs/dbraw/zinc/51/96/70/569519670.db2.gz ARLBTIVOWCKXHA-AWEZNQCLSA-N 0 0 429.571 4.332 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc2c(c1)OCO2 ZINC000009290056 569519688 /nfs/dbraw/zinc/51/96/88/569519688.db2.gz GNKVVOPUSPJCRL-UHFFFAOYSA-N 0 0 426.473 4.038 50 30 IIEARN c1ccc(Oc2cccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1 ZINC000009296517 569520461 /nfs/dbraw/zinc/52/04/61/569520461.db2.gz UUOYPBCTGKJHMF-XIEYBQDHSA-N 0 0 429.528 4.310 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccncc3)ccc2O1 ZINC000009312732 569521932 /nfs/dbraw/zinc/52/19/32/569521932.db2.gz CZTOUKJMMVXJQF-QMHKHESXSA-N 0 0 426.472 4.184 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000009334399 569523198 /nfs/dbraw/zinc/52/31/98/569523198.db2.gz CAVOWSBXGIFVHS-HSZRJFAPSA-N 0 0 444.487 4.267 50 30 IIEARN COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccccc2)cc1 ZINC000009348844 569524561 /nfs/dbraw/zinc/52/45/61/569524561.db2.gz CGMSIOVBSOSKKU-JOCHJYFZSA-N 0 0 426.476 4.111 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 ZINC000009353621 569524984 /nfs/dbraw/zinc/52/49/84/569524984.db2.gz BJRIOQOUSUEXAG-HJPURHCSSA-N 0 0 435.520 4.358 50 30 biogenic IIEARN CCOc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4ccc(OC)cc4)nn32)ccc1O ZINC000009414917 569532085 /nfs/dbraw/zinc/53/20/85/569532085.db2.gz KEZGOZRLISYPCC-QFIPXVFZSA-N 0 0 432.480 4.080 50 30 IIEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3ccncc3)CO4)C2=O)c1 ZINC000009422533 569532911 /nfs/dbraw/zinc/53/29/11/569532911.db2.gz IKNFCXPYVPKPHQ-FMCGGJTJSA-N 0 0 430.460 4.067 50 30 IIEARN CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(Cl)cc4)nc3c2[C@H]1c1ccco1 ZINC000009429731 569533802 /nfs/dbraw/zinc/53/38/02/569533802.db2.gz ICZZCBSDUSTILJ-IBGZPJMESA-N 0 0 436.855 4.337 50 30 IIEARN COc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)s2)c1 ZINC000009469194 569538743 /nfs/dbraw/zinc/53/87/43/569538743.db2.gz BIERNWSWTDBDCR-UHFFFAOYSA-N 0 0 443.579 4.443 50 30 IIEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OCC)c1)C1=C(CCCC1=O)N2 ZINC000009494383 569540937 /nfs/dbraw/zinc/54/09/37/569540937.db2.gz GGRDVUNZAOPSMA-SFHVURJKSA-N 0 0 441.553 4.331 50 30 IIEARN COc1cc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)cc(OC)c1 ZINC000009588035 569549862 /nfs/dbraw/zinc/54/98/62/569549862.db2.gz WAIXKCAJIGYCEX-UHFFFAOYSA-N 0 0 432.505 4.416 50 30 IIEARN CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1OC ZINC000009633445 569554276 /nfs/dbraw/zinc/55/42/76/569554276.db2.gz MUMURESIWUAQLH-UHFFFAOYSA-N 0 0 427.917 4.229 50 30 IIEARN O=C(CC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)NCc1ccccc1 ZINC000009850739 569571362 /nfs/dbraw/zinc/57/13/62/569571362.db2.gz PWSRUNPHMRUUKH-HNNXBMFYSA-N 0 0 441.862 4.284 50 30 IIEARN Cc1oc(NC(=O)COC(=O)c2ccccc2NC(=O)c2cccc(C)c2)c(C#N)c1C ZINC000010126019 569577978 /nfs/dbraw/zinc/57/79/78/569577978.db2.gz WRCOYORBKUWUNG-UHFFFAOYSA-N 0 0 431.448 4.124 50 30 IIEARN C=CCN1C(=S)N[C@H](c2ccc(Br)cc2)C(C(=O)Nc2cc(C)on2)=C1C ZINC000010354457 569581425 /nfs/dbraw/zinc/58/14/25/569581425.db2.gz CFFOPBUKYIITNW-QGZVFWFLSA-N 0 0 447.358 4.075 50 30 IIEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(C)cc1)C(=O)C1CCCC1 ZINC000036045016 569582752 /nfs/dbraw/zinc/58/27/52/569582752.db2.gz UPCNPLUVZBJMIY-UHFFFAOYSA-N 0 0 442.563 4.991 50 30 IIEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(C(C)C)cc2)C1=O ZINC000000783829 518271468 /nfs/dbraw/zinc/27/14/68/518271468.db2.gz YQJRPMXGIYDKBY-JOCHJYFZSA-N 0 0 426.310 4.013 50 30 IIEARN C#CCOC[C@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000036302960 518310006 /nfs/dbraw/zinc/31/00/06/518310006.db2.gz YGCWCGJMAKGWCN-HSZRJFAPSA-N 0 0 445.563 4.202 50 30 IIEARN C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345898 518310568 /nfs/dbraw/zinc/31/05/68/518310568.db2.gz JFIWRTQCDIBTKE-XMMPIXPASA-N 0 0 445.563 4.257 50 30 IIEARN CC(=NN=C(N)Sc1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1O)c1cccs1 ZINC000018143805 518460107 /nfs/dbraw/zinc/46/01/07/518460107.db2.gz URBMKPBTNIPICZ-SCDDIDHTSA-N 0 0 441.365 4.159 50 30 IIEARN C=CCN(C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1CC=C)c1ccccc1 ZINC000012807446 518733915 /nfs/dbraw/zinc/73/39/15/518733915.db2.gz AHYXGCLGIDTKSN-NRFANRHFSA-N 0 0 448.548 4.288 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)CCC ZINC000036309171 518749422 /nfs/dbraw/zinc/74/94/22/518749422.db2.gz IWAGXIKXNNNONH-REWPJTCUSA-N 0 0 442.625 4.210 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)CCC ZINC000036309702 518750492 /nfs/dbraw/zinc/75/04/92/518750492.db2.gz DVEXCVLMXZPABK-KNQAVFIVSA-N 0 0 446.588 4.041 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)CC(C)C ZINC000036119733 518754501 /nfs/dbraw/zinc/75/45/01/518754501.db2.gz CCILRUWWRFCMAW-OAQYLSRUSA-N 0 0 426.582 4.314 50 30 IIEARN CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)ccc1Cl ZINC000022365139 518770004 /nfs/dbraw/zinc/77/00/04/518770004.db2.gz LAJAUZFQGUWTAE-UHFFFAOYSA-N 0 0 426.325 4.194 50 30 IIEARN C=CCN1C(=O)[C@@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000020468068 518843927 /nfs/dbraw/zinc/84/39/27/518843927.db2.gz XROLAIIYRNGFJP-HSZRJFAPSA-N 0 0 443.469 4.448 50 30 IIEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)c2ccccc21 ZINC000020738195 518844172 /nfs/dbraw/zinc/84/41/72/518844172.db2.gz LHBQHRKLQFUKOS-QFIPXVFZSA-N 0 0 449.308 4.445 50 30 IIEARN C=CCN1C2=C(C(=O)N(CC3CC3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000035843496 518855730 /nfs/dbraw/zinc/85/57/30/518855730.db2.gz CIXKEOTZUZFAEC-DEOSSOPVSA-N 0 0 429.520 4.024 50 30 IIEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)nc1 ZINC000065063439 518936271 /nfs/dbraw/zinc/93/62/71/518936271.db2.gz IPUYXFYNPXNDHW-UHFFFAOYSA-N 0 0 437.521 4.207 50 30 IIEARN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)nc1 ZINC000065063512 518938323 /nfs/dbraw/zinc/93/83/23/518938323.db2.gz BBWNBEUPIGTNNN-UHFFFAOYSA-N 0 0 437.521 4.207 50 30 IIEARN C=CCOC(=O)C1=C(C)N(Cc2cccc([N+](=O)[O-])c2)C(=O)C[C@H]1c1cccc(OC)c1 ZINC000037574931 518969693 /nfs/dbraw/zinc/96/96/93/518969693.db2.gz GYLLJCZJTMKPSI-NRFANRHFSA-N 0 0 436.464 4.123 50 30 IIEARN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC ZINC000009234077 519013142 /nfs/dbraw/zinc/01/31/42/519013142.db2.gz MJVIPDUEPSLEKX-DEDYPNTBSA-N 0 0 438.505 4.243 50 30 IIEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000001827682 519017301 /nfs/dbraw/zinc/01/73/01/519017301.db2.gz JFQQZEYXXVOUJT-ATVHPVEESA-N 0 0 430.938 4.451 50 30 IIEARN C=CCOc1ccc(CN(C)C(=O)c2ccc3c(c2)nc2n(c3=O)CCCCCC2)cc1 ZINC000012987413 519031696 /nfs/dbraw/zinc/03/16/96/519031696.db2.gz WYEDAOMLDBTKQZ-UHFFFAOYSA-N 0 0 431.536 4.350 50 30 IIEARN C=CCOc1ccc([C@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc1 ZINC000035143158 519048784 /nfs/dbraw/zinc/04/87/84/519048784.db2.gz DKCOPERINJYXNH-GOSISDBHSA-N 0 0 440.293 4.345 50 30 IIEARN C=CCOc1cccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)c1 ZINC000008845143 519059629 /nfs/dbraw/zinc/05/96/29/519059629.db2.gz JSLLQTDLQPHBKL-RUZDIDTESA-N 0 0 438.487 4.488 50 30 IIEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccccc1)n2C ZINC000035170869 519074710 /nfs/dbraw/zinc/07/47/10/519074710.db2.gz JRQSSIRLEMOQSL-GOSISDBHSA-N 0 0 433.533 4.112 50 30 IIEARN C=CCc1ccc(OC[C@@H](O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)c(OC)c1 ZINC000012730300 519138836 /nfs/dbraw/zinc/13/88/36/519138836.db2.gz DQJMSQVLTAPFCU-NRFANRHFSA-N 0 0 442.515 4.241 50 30 IIEARN C=CCn1c(=O)c2cc(-c3ccccc3)sc2nc1SCC(=O)NCc1ccco1 ZINC000000944692 519158785 /nfs/dbraw/zinc/15/87/85/519158785.db2.gz NHPZXOXVJPLQDF-UHFFFAOYSA-N 0 0 437.546 4.313 50 30 IIEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCC[C@@H](C)C3)c([N+](=O)[O-])c2)c1C ZINC000012634744 519168407 /nfs/dbraw/zinc/16/84/07/519168407.db2.gz OEYXAPACENOWQZ-MRXNPFEDSA-N 0 0 439.512 4.475 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O ZINC000003268716 519203944 /nfs/dbraw/zinc/20/39/44/519203944.db2.gz KFLBUIMLEBJKMK-ZDUSSCGKSA-N 0 0 425.579 4.331 50 30 IIEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1OC ZINC000009289946 519205589 /nfs/dbraw/zinc/20/55/89/519205589.db2.gz HBDGAGWBNYJKPJ-UHFFFAOYSA-N 0 0 438.597 4.317 50 30 IIEARN C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000013141876 519207803 /nfs/dbraw/zinc/20/78/03/519207803.db2.gz BEBSZTDUBOPKEO-HNNXBMFYSA-N 0 0 439.606 4.177 50 30 IIEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1sc2ncccc2c1N ZINC000064794702 519238023 /nfs/dbraw/zinc/23/80/23/519238023.db2.gz CRXJSZCKXYCBKH-UHFFFAOYSA-N 0 0 437.550 4.402 50 30 IIEARN C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccccc1F ZINC000002642595 519238227 /nfs/dbraw/zinc/23/82/27/519238227.db2.gz OKZUPNXILBFWRX-UHFFFAOYSA-N 0 0 428.445 4.337 50 30 IIEARN C=CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)Nc3ccc(C(C)=O)cc3)nc21 ZINC000006177144 519264838 /nfs/dbraw/zinc/26/48/38/519264838.db2.gz WISSKYLTWWRHIX-HNNXBMFYSA-N 0 0 431.521 4.487 50 30 IIEARN CC(C)(O)C#Cc1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cccn3)cc2)s1 ZINC000012582795 519330861 /nfs/dbraw/zinc/33/08/61/519330861.db2.gz KMERUYFSTAOAIR-HSZRJFAPSA-N 0 0 448.592 4.049 50 30 IIEARN CC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F ZINC000020367497 519366080 /nfs/dbraw/zinc/36/60/80/519366080.db2.gz QHPVOBFSDPQGEZ-HSZRJFAPSA-N 0 0 444.453 4.255 50 30 IIEARN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OC)cc2)C1=O ZINC000009144559 520532117 /nfs/dbraw/zinc/53/21/17/520532117.db2.gz GASNCFOEJPTREG-ATVHPVEESA-N 0 0 443.908 4.210 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc3c(c2)OCCO3)C1=O ZINC000036257800 520534663 /nfs/dbraw/zinc/53/46/63/520534663.db2.gz WTPSXIZVUUUTEV-CPNJWEJPSA-N 0 0 439.489 4.010 50 30 IIEARN CCOC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000036257941 520541761 /nfs/dbraw/zinc/54/17/61/520541761.db2.gz VIJKSEHVYMRFFO-WOJGMQOQSA-N 0 0 429.469 4.387 50 30 IIEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1ccc(F)cc1Cl ZINC000012906960 520651977 /nfs/dbraw/zinc/65/19/77/520651977.db2.gz OESUSZWRDFMJKA-UHFFFAOYSA-N 0 0 434.670 4.280 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 ZINC000027532982 520812817 /nfs/dbraw/zinc/81/28/17/520812817.db2.gz GNXIRAFYSBWORE-OAQYLSRUSA-N 0 0 432.480 4.233 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2c(F)c(F)c(F)c(F)c2F)C2=C(CCCC2=O)N1 ZINC000020601891 520813029 /nfs/dbraw/zinc/81/30/29/520813029.db2.gz VUEFFKMMLZZUHW-HNNXBMFYSA-N 0 0 449.379 4.384 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000004651061 520813113 /nfs/dbraw/zinc/81/31/13/520813113.db2.gz GUSVZRVKYMQDAF-FQEVSTJZSA-N 0 0 438.325 4.451 50 30 IIEARN CCOc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 ZINC000012418563 520897552 /nfs/dbraw/zinc/89/75/52/520897552.db2.gz PZHCGNHFPINAGG-MDWZMJQESA-N 0 0 428.492 4.078 50 30 IIEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)/C=C/c2cccc3cccnc23)cc1 ZINC000013002435 521028514 /nfs/dbraw/zinc/02/85/14/521028514.db2.gz LPQCJSDHGZBWIG-NTEUORMPSA-N 0 0 429.476 4.137 50 30 IIEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(OC)cc3OC)S2)cc1 ZINC000036257643 521124545 /nfs/dbraw/zinc/12/45/45/521124545.db2.gz ATLNOGUVSYMZLL-XDHOZWIPSA-N 0 0 441.505 4.256 50 30 IIEARN CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)nc2C#N)cc1 ZINC000012421053 521141306 /nfs/dbraw/zinc/14/13/06/521141306.db2.gz OIOZHTUPVQGMCI-UHFFFAOYSA-N 0 0 440.525 4.386 50 30 IIEARN CCCCc1ccc(NC(=S)C2=C(NCCN3CCOCC3)CC(C)(C)CC2=O)cc1 ZINC000100428055 521283202 /nfs/dbraw/zinc/28/32/02/521283202.db2.gz FNGJKCPDUPWSKB-UHFFFAOYSA-N 0 0 443.657 4.334 50 30 IIEARN CCN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O ZINC000001410049 521541629 /nfs/dbraw/zinc/54/16/29/521541629.db2.gz WYDLEPGRAUAABL-UHFFFAOYSA-N 0 0 447.512 4.048 50 30 IIEARN CN(C)[C@H](CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1)c1cccs1 ZINC000020573467 522068550 /nfs/dbraw/zinc/06/85/50/522068550.db2.gz IIIJOUVCTJMMOQ-NQIIRXRSSA-N 0 0 433.533 4.024 50 30 IIEARN COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1C#N)c1ccccc1Cl ZINC000012923416 522287574 /nfs/dbraw/zinc/28/75/74/522287574.db2.gz QQFYRJGBPDYUCB-UHFFFAOYSA-N 0 0 440.908 4.394 50 30 IIEARN CN(CCNC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)c1ccccc1 ZINC000012545898 522861466 /nfs/dbraw/zinc/86/14/66/522861466.db2.gz UKLATACXUXMMEQ-UHFFFAOYSA-N 0 0 444.560 4.155 50 30 IIEARN COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2Cl)cc(OC)c1OC ZINC000013568576 522921369 /nfs/dbraw/zinc/92/13/69/522921369.db2.gz BXRLGWNEKHBKBZ-BBRMVZONSA-N 0 0 441.911 4.370 50 30 IIEARN COc1cc([C@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000012346935 522967915 /nfs/dbraw/zinc/96/79/15/522967915.db2.gz PXJYRRPEHXCVPD-HXUWFJFHSA-N 0 0 431.492 4.493 50 30 IIEARN CCn1c(SCC(=O)N(CCC#N)c2ccccc2F)nnc1-c1ccc(OC)cc1 ZINC000009284583 523218547 /nfs/dbraw/zinc/21/85/47/523218547.db2.gz YRJTULSKDBWFPT-UHFFFAOYSA-N 0 0 439.516 4.152 50 30 IIEARN COc1ccc(C(=O)NC2=NN3C(=NC(c4ccccc4)=C[C@@H]3c3ccc(F)cc3)N2)cc1 ZINC000002245711 523377766 /nfs/dbraw/zinc/37/77/66/523377766.db2.gz BHTDHSLZNUKLGE-JOCHJYFZSA-N 0 0 441.466 4.467 50 30 IIEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCC(C)CC3)C2=O)c(OC)c1OC ZINC000020610644 523421592 /nfs/dbraw/zinc/42/15/92/523421592.db2.gz MTFUWGHLTIXFFK-BKUYFWCQSA-N 0 0 439.508 4.266 50 30 biogenic IIEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccc5)c4ncn3n2)cc1 ZINC000009410051 523451776 /nfs/dbraw/zinc/45/17/76/523451776.db2.gz RJPQWYAJMMWFOX-UVHMKAGCSA-N 0 0 440.507 4.303 50 30 IIEARN COc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(Cl)cc2C)cc1 ZINC000032972746 523547641 /nfs/dbraw/zinc/54/76/41/523547641.db2.gz CFOBHPMESXANNW-UHFFFAOYSA-N 0 0 439.947 4.405 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c(OC)c1 ZINC000013686249 523561496 /nfs/dbraw/zinc/56/14/96/523561496.db2.gz JVCAOEWCEHYKOC-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2cccc(F)c2)c1C ZINC000032973407 523635410 /nfs/dbraw/zinc/63/54/10/523635410.db2.gz KDJLYCYOYIPYHO-UHFFFAOYSA-N 0 0 425.483 4.239 50 30 IIEARN COCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(Cl)cc1 ZINC000009662076 523791379 /nfs/dbraw/zinc/79/13/79/523791379.db2.gz VWLXWRDIXRVKAR-LJQANCHMSA-N 0 0 441.867 4.320 50 30 IIEARN COc1ccc(CCc2nc(NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)n[nH]2)cc1 ZINC000095472251 523985367 /nfs/dbraw/zinc/98/53/67/523985367.db2.gz WPKOUMXPETVLQF-UHFFFAOYSA-N 0 0 430.512 4.232 50 30 IIEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)c1 ZINC000002388664 524155599 /nfs/dbraw/zinc/15/55/99/524155599.db2.gz SRJJCRGMFZEFCY-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN COc1cccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1OC ZINC000040267209 524186323 /nfs/dbraw/zinc/18/63/23/524186323.db2.gz WSEWRHAMOLPSPZ-ZUOKHONESA-N 0 0 436.443 4.205 50 30 IIEARN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCCC4)o3)cc2)C1 ZINC000012421282 524241829 /nfs/dbraw/zinc/24/18/29/524241829.db2.gz JWAPYYZYMSNBFZ-QGZVFWFLSA-N 0 0 428.558 4.014 50 30 IIEARN Cc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)cc1Cl ZINC000040139044 524303190 /nfs/dbraw/zinc/30/31/90/524303190.db2.gz CHWJEOIAVAMGTQ-GFMRDNFCSA-N 0 0 433.961 4.033 50 30 IIEARN COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(Cc4ccccc4)c3ncn2n1 ZINC000009135175 524326225 /nfs/dbraw/zinc/32/62/25/524326225.db2.gz AWIMBCWICFUCJS-UVHMKAGCSA-N 0 0 440.507 4.303 50 30 IIEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2c3c(nc4ccccc42)CCC3)c1 ZINC000012808234 524408343 /nfs/dbraw/zinc/40/83/43/524408343.db2.gz GNTWWLBUNOUWLW-UHFFFAOYSA-N 0 0 427.504 4.444 50 30 IIEARN COc1ccc(NC2=C(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000008426570 524675121 /nfs/dbraw/zinc/67/51/21/524675121.db2.gz XXMZHMRAXAIYGG-KMDXXIMOSA-N 0 0 438.480 4.002 50 30 IIEARN COc1ccc(OC)c([C@H]2Nc3nonc3N=C3C[C@@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409853 524918972 /nfs/dbraw/zinc/91/89/72/524918972.db2.gz IDYKAKIUZQXTDA-LRTDBIEQSA-N 0 0 436.443 4.205 50 30 IIEARN Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccncc1 ZINC000022116483 525026926 /nfs/dbraw/zinc/02/69/26/525026926.db2.gz DDSUOCSNHSNWEI-UZUQRXQVSA-N 0 0 434.569 4.173 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC ZINC000019638504 525215483 /nfs/dbraw/zinc/21/54/83/525215483.db2.gz FEZMOVFHKBVVPK-HXUWFJFHSA-N 0 0 443.540 4.268 50 30 IIEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4C)CC3)o2)cc1 ZINC000021799549 525957058 /nfs/dbraw/zinc/95/70/58/525957058.db2.gz JNWATBOWJDKWKX-VAWYXSNFSA-N 0 0 442.519 4.061 50 30 IIEARN Cc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000016225403 525963227 /nfs/dbraw/zinc/96/32/27/525963227.db2.gz PLNXGAUVZFFSJP-LDTBHDFISA-N 0 0 437.455 4.129 50 30 IIEARN C[C@H](Sc1nc2sccc2c(=O)n1C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000022641216 526005303 /nfs/dbraw/zinc/00/53/03/526005303.db2.gz AMIORNKYUSPEHH-NSHDSACASA-N 0 0 444.607 4.316 50 30 IIEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000001165798 526024092 /nfs/dbraw/zinc/02/40/92/526024092.db2.gz DDGAECHBSBZSPR-QHCPKHFHSA-N 0 0 427.504 4.235 50 30 IIEARN N#CC1(NC(=O)COC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CCCC1 ZINC000058167045 526435865 /nfs/dbraw/zinc/43/58/65/526435865.db2.gz YPPGCHGOHLCNMN-UHFFFAOYSA-N 0 0 433.439 4.257 50 30 IIEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000013688460 526485254 /nfs/dbraw/zinc/48/52/54/526485254.db2.gz ZDXLPPAAHYXDHQ-QFIPXVFZSA-N 0 0 430.508 4.323 50 30 IIEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cccc(Cl)c1 ZINC000002400405 526498549 /nfs/dbraw/zinc/49/85/49/526498549.db2.gz VXQQIPHLCWDMSP-IBGZPJMESA-N 0 0 426.929 4.312 50 30 IIEARN N#C[C@H](C(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 ZINC000051104433 526504397 /nfs/dbraw/zinc/50/43/97/526504397.db2.gz ZKQOWLYMBHLYLI-ACQXMXPUSA-N 0 0 448.548 4.017 50 30 IIEARN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SC[C@H](O)CN1CCOCC1 ZINC000020506512 526517515 /nfs/dbraw/zinc/51/75/15/526517515.db2.gz OEKDWPBZZIGFKL-OAQYLSRUSA-N 0 0 431.561 4.072 50 30 IIEARN N#Cc1ccc(Sc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)nc1 ZINC000012753884 526688730 /nfs/dbraw/zinc/68/87/30/526688730.db2.gz QFQZBWFOVPIIJG-UHFFFAOYSA-N 0 0 442.495 4.272 50 30 IIEARN Cc1sc(NC(=O)c2cc(C(=O)Nc3sc(C)c(C)c3C#N)n(C)n2)c(C#N)c1C ZINC000020616835 526883550 /nfs/dbraw/zinc/88/35/50/526883550.db2.gz PFVCBISBVSGIKZ-UHFFFAOYSA-N 0 0 438.538 4.025 50 30 IIEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(COc4ccc(Cl)cc4)nn3cnc1O2 ZINC000013572399 526968295 /nfs/dbraw/zinc/96/82/95/526968295.db2.gz WJOJRDWCQUECAD-HXUWFJFHSA-N 0 0 448.866 4.481 50 30 IIEARN O=S(=O)(/N=C(\NC(=S)Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000012523976 527159713 /nfs/dbraw/zinc/15/97/13/527159713.db2.gz AQJWZDRSGBPVNQ-UHFFFAOYSA-N 0 0 429.954 4.462 50 30 IIEARN O=C(Cc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013070848 527254306 /nfs/dbraw/zinc/25/43/06/527254306.db2.gz JBVZNCINBCUARF-UHFFFAOYSA-N 0 0 435.549 4.272 50 30 IIEARN NS(=O)(=O)c1ccc(-c2ccc(C=C3SC(=O)N=C3Nc3cccc(F)c3)o2)cc1 ZINC000095473066 527306090 /nfs/dbraw/zinc/30/60/90/527306090.db2.gz PQWDSHJEHCQWNJ-WOJGMQOQSA-N 0 0 443.481 4.465 50 30 IIEARN O=C(C(=NNc1cccc([N+](=O)[O-])c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000013686335 527593127 /nfs/dbraw/zinc/59/31/27/527593127.db2.gz UWSJONFPLPIHFT-LPYMAVHISA-N 0 0 444.163 4.140 50 30 IIEARN O=C(/C=C\c1ccc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000096792249 527653516 /nfs/dbraw/zinc/65/35/16/527653516.db2.gz OGMRLCQAYSHNSR-XFFZJAGNSA-N 0 0 441.480 4.003 50 30 IIEARN CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(OC)c2)c1 ZINC000000702426 555542833 /nfs/dbraw/zinc/54/28/33/555542833.db2.gz YCOFZYIAUVQUFX-QHCPKHFHSA-N 0 0 444.487 4.267 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C(C)=O)s3)[C@@H]2c2ccccc2)cc1 ZINC000000702554 555543160 /nfs/dbraw/zinc/54/31/60/555543160.db2.gz NCLSYGZFDKZOQY-LJQANCHMSA-N 0 0 448.500 4.446 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)cc2)c1 ZINC000000702433 555543258 /nfs/dbraw/zinc/54/32/58/555543258.db2.gz XTLUCMJDLVMQAY-QHCPKHFHSA-N 0 0 429.472 4.222 50 30 IIEARN COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000000861195 555572362 /nfs/dbraw/zinc/57/23/62/555572362.db2.gz XQVCRZXCOWXCHU-HSZRJFAPSA-N 0 0 448.475 4.315 50 30 IIEARN O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccco1)c1ccc(Cl)cc1 ZINC000001217183 555684505 /nfs/dbraw/zinc/68/45/05/555684505.db2.gz MVCWGCWPSGOQIM-LPYMAVHISA-N 0 0 426.885 4.098 50 30 IIEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000002055135 555730297 /nfs/dbraw/zinc/73/02/97/555730297.db2.gz JOTUOPGQKHAIIW-LJQANCHMSA-N 0 0 432.314 4.155 50 30 IIEARN Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccn1 ZINC000002398538 555775916 /nfs/dbraw/zinc/77/59/16/555775916.db2.gz IAAWSXPXVKVPMR-MUFRIFMGSA-N 0 0 439.523 4.064 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 ZINC000002772046 555815943 /nfs/dbraw/zinc/81/59/43/555815943.db2.gz PPXPOVZWPJSIMQ-OPAMFIHVSA-N 0 0 441.524 4.438 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccccc1F ZINC000002771861 555816028 /nfs/dbraw/zinc/81/60/28/555816028.db2.gz PNUDQASUCJYSEU-IVZQSRNASA-N 0 0 441.524 4.438 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(C)s1 ZINC000004762810 556010225 /nfs/dbraw/zinc/01/02/25/556010225.db2.gz SWHITKPZRGUPDY-CECALHEMSA-N 0 0 443.565 4.155 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1C ZINC000004767607 556010918 /nfs/dbraw/zinc/01/09/18/556010918.db2.gz KZQOYWLHGVKXBW-UPKQVVFYSA-N 0 0 437.536 4.094 50 30 IIEARN Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)c1 ZINC000002350306 556083342 /nfs/dbraw/zinc/08/33/42/556083342.db2.gz QJIBSRASHXLHHQ-CCVNUDIWSA-N 0 0 435.491 4.313 50 30 IIEARN CCOc1cc([C@H]2C3C(=O)C[C@H](c4ccc(Cl)cc4)CC3=Nc3ncnn32)ccc1O ZINC000006600481 556096762 /nfs/dbraw/zinc/09/67/62/556096762.db2.gz HVTIVEVFQSGPIZ-QRQCRPRQSA-N 0 0 436.899 4.452 50 30 IIEARN COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1 ZINC000007060418 556114127 /nfs/dbraw/zinc/11/41/27/556114127.db2.gz UMCPJGNPZQFKMK-UHFFFAOYSA-N 0 0 426.523 4.288 50 30 IIEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1 ZINC000008741431 556207004 /nfs/dbraw/zinc/20/70/04/556207004.db2.gz PFLUNZKUXNEZGG-GOSISDBHSA-N 0 0 439.265 4.216 50 30 IIEARN C=CCNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 ZINC000003100835 556228393 /nfs/dbraw/zinc/22/83/93/556228393.db2.gz SSUMFTRVNLDPDR-RCCKNPSSSA-N 0 0 431.448 4.236 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 ZINC000009042049 556241972 /nfs/dbraw/zinc/24/19/72/556241972.db2.gz CDCLIPISBUIMLF-HSZRJFAPSA-N 0 0 444.487 4.186 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1OC ZINC000009186638 556250547 /nfs/dbraw/zinc/25/05/47/556250547.db2.gz YSDBYMKCEAIKFZ-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000009236441 556263784 /nfs/dbraw/zinc/26/37/84/556263784.db2.gz ZEFKGLOCUJHFKV-HSZRJFAPSA-N 0 0 443.503 4.117 50 30 IIEARN COc1cc(OC)c([C@@H]2C3C(=O)C[C@@H](c4ccccc4)CC3=Nc3nc(C)nn32)cc1OC ZINC000009410005 556288112 /nfs/dbraw/zinc/28/81/12/556288112.db2.gz MQTBEUSVPVUVLU-UPCLLVRISA-N 0 0 446.507 4.028 50 30 IIEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)cc(OC)c1OC ZINC000009560082 556299469 /nfs/dbraw/zinc/29/94/69/556299469.db2.gz HFZHNEBLNBZQDO-CZUORRHYSA-N 0 0 441.911 4.370 50 30 IIEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1 ZINC000009601133 556302469 /nfs/dbraw/zinc/30/24/69/556302469.db2.gz KZTRCVGNIMTQPX-GOTYSUTNSA-N 0 0 429.929 4.495 50 30 IIEARN N#CCCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1ccccn1 ZINC000072308636 556565237 /nfs/dbraw/zinc/56/52/37/556565237.db2.gz XYSGYGAMTDYHJI-IBGZPJMESA-N 0 0 435.578 4.298 50 30 IIEARN CC(=O)Nc1ccc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cc(C)cc(C)c2)cc1 ZINC000032972509 556590964 /nfs/dbraw/zinc/59/09/64/556590964.db2.gz QXQLEDYINWARLX-UHFFFAOYSA-N 0 0 446.555 4.010 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(C)c2)c(C)n1 ZINC000032972904 556592653 /nfs/dbraw/zinc/59/26/53/556592653.db2.gz CJTIMHFWBHLWFA-UHFFFAOYSA-N 0 0 446.555 4.266 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(C)cc2)c1C ZINC000032973266 556593647 /nfs/dbraw/zinc/59/36/47/556593647.db2.gz LXYIKQJZVQVVLM-UHFFFAOYSA-N 0 0 433.556 4.277 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C#N)cc2)Nc2cccc(C)c2)c1C ZINC000032973272 556593695 /nfs/dbraw/zinc/59/36/95/556593695.db2.gz HEECSXZOKDLYOB-UHFFFAOYSA-N 0 0 428.540 4.141 50 30 IIEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)cc2)NCCc2c(C)nn(C)c2C)cc1 ZINC000032973505 556594349 /nfs/dbraw/zinc/59/43/49/556594349.db2.gz BNSQOFRMTSIOAX-UHFFFAOYSA-N 0 0 433.556 4.185 50 30 IIEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc(F)cc1 ZINC000032973759 556594827 /nfs/dbraw/zinc/59/48/27/556594827.db2.gz SGHDPNOIKNQZFH-UHFFFAOYSA-N 0 0 427.911 4.270 50 30 IIEARN CCOc1ccc(-n2c3c(cc(C#N)c2=O)C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1 ZINC000032985467 556605110 /nfs/dbraw/zinc/60/51/10/556605110.db2.gz SGUUYSOQXCGSPR-KRWDZBQOSA-N 0 0 444.487 4.038 50 30 IIEARN COc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000032986027 556605766 /nfs/dbraw/zinc/60/57/66/556605766.db2.gz RTWNPTHFVLXNIW-CYBMUJFWSA-N 0 0 447.582 4.061 50 30 IIEARN N#Cc1c(/N=c2\oc3ccc(Br)cc3cc2C(N)=O)sc2c1CCCC2 ZINC000001507381 556611873 /nfs/dbraw/zinc/61/18/73/556611873.db2.gz SZBOTGMISSJUIA-NKFKGCMQSA-N 0 0 428.311 4.339 50 30 IIEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)cc1 ZINC000100594667 556630268 /nfs/dbraw/zinc/63/02/68/556630268.db2.gz FNUSWBXMBLFVIU-COPMAWBXSA-N 0 0 427.526 4.074 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1Cl ZINC000016731798 556631537 /nfs/dbraw/zinc/63/15/37/556631537.db2.gz LMMAYHODLTYRCS-FQEVSTJZSA-N 0 0 429.900 4.272 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1Cl ZINC000016805638 556643694 /nfs/dbraw/zinc/64/36/94/556643694.db2.gz DNLKXDYAFLORNE-LJQANCHMSA-N 0 0 433.863 4.103 50 30 IIEARN CC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F ZINC000004593499 556660495 /nfs/dbraw/zinc/66/04/95/556660495.db2.gz SYKZXBRQFVGIAO-OAQYLSRUSA-N 0 0 428.495 4.412 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c(C)c1 ZINC000017122511 556668456 /nfs/dbraw/zinc/66/84/56/556668456.db2.gz PBOMRUUEXZWJON-HSZRJFAPSA-N 0 0 444.487 4.186 50 30 biogenic IIEARN COc1cc(OC)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000018272430 556689071 /nfs/dbraw/zinc/68/90/71/556689071.db2.gz ZUNNELXBJPYKRP-LZYBPNLTSA-N 0 0 437.290 4.497 50 30 IIEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019535703 556793929 /nfs/dbraw/zinc/79/39/29/556793929.db2.gz VUFSTPBNSHUMHT-XMMPIXPASA-N 0 0 431.488 4.323 50 30 IIEARN COc1ccccc1N1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000003176732 556804130 /nfs/dbraw/zinc/80/41/30/556804130.db2.gz NYQLMPBKETTWFL-UHFFFAOYSA-N 0 0 442.338 4.298 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019629841 556832038 /nfs/dbraw/zinc/83/20/38/556832038.db2.gz YRQJSHGZUITBET-FPTDNZKUSA-N 0 0 439.533 4.300 50 30 IIEARN COc1cc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019633992 556833964 /nfs/dbraw/zinc/83/39/64/556833964.db2.gz AORUGPLBIQBNIR-HSZRJFAPSA-N 0 0 441.524 4.166 50 30 IIEARN CCCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O ZINC000097954547 556850510 /nfs/dbraw/zinc/85/05/10/556850510.db2.gz BNPCNBDOKLSKQU-LJQANCHMSA-N 0 0 437.588 4.353 50 30 IIEARN COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000019760804 556904373 /nfs/dbraw/zinc/90/43/73/556904373.db2.gz QQFHGFSWXHMKNR-GCJKJVERSA-N 0 0 425.525 4.021 50 30 IIEARN COc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CC(C)(C)C2 ZINC000019770442 556912888 /nfs/dbraw/zinc/91/28/88/556912888.db2.gz JHWHQHUQKBDARZ-AOMKIAJQSA-N 0 0 425.525 4.021 50 30 biogenic IIEARN CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019880603 556937014 /nfs/dbraw/zinc/93/70/14/556937014.db2.gz QJVSFCMMEBGVQV-HSZRJFAPSA-N 0 0 432.520 4.308 50 30 IIEARN O=C(N=C(NCc1ccccn1)Nc1cccc(Br)c1)c1ccc(F)cc1 ZINC000046126737 557038440 /nfs/dbraw/zinc/03/84/40/557038440.db2.gz KDFXATXCBUDQHO-UHFFFAOYSA-N 0 0 427.277 4.381 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)c(Cl)c2)c1 ZINC000046127228 557038696 /nfs/dbraw/zinc/03/86/96/557038696.db2.gz DUFBYERJORRFRJ-UHFFFAOYSA-N 0 0 438.915 4.459 50 30 IIEARN COc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc(C)c(C)c2)cc(OC)c1OC ZINC000046127403 557038752 /nfs/dbraw/zinc/03/87/52/557038752.db2.gz BJTUTNRPOAEARE-UHFFFAOYSA-N 0 0 448.523 4.122 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(Cl)ccc2C)c1 ZINC000046129206 557039397 /nfs/dbraw/zinc/03/93/97/557039397.db2.gz CZPQNMVNHRNWHS-QGZVFWFLSA-N 0 0 431.920 4.043 50 30 IIEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Br)cc2)cc1 ZINC000046129482 557039630 /nfs/dbraw/zinc/03/96/30/557039630.db2.gz ABIACEHZUNQRSC-IBGZPJMESA-N 0 0 446.345 4.225 50 30 IIEARN Cc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)cc1C ZINC000046132708 557042610 /nfs/dbraw/zinc/04/26/10/557042610.db2.gz DEVVCWLIEFLJAV-LJQANCHMSA-N 0 0 430.346 4.443 50 30 IIEARN CCOC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21 ZINC000033291572 557069782 /nfs/dbraw/zinc/06/97/82/557069782.db2.gz CKFJXONSBMZVSE-NDENLUEZSA-N 0 0 435.505 4.105 50 30 IIEARN COc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)c(OC)c1 ZINC000000663991 557131510 /nfs/dbraw/zinc/13/15/10/557131510.db2.gz QKIDNUNHWVAQMN-UHFFFAOYSA-N 0 0 437.443 4.209 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(-c3cccs3)c2c1=O ZINC000011380844 557133105 /nfs/dbraw/zinc/13/31/05/557133105.db2.gz HLLHTYCSSUOUJH-UHFFFAOYSA-N 0 0 444.563 4.400 50 30 IIEARN CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 ZINC000100822373 557188418 /nfs/dbraw/zinc/18/84/18/557188418.db2.gz CROXSUJZMYJLQH-ROMGYVFFSA-N 0 0 448.500 4.161 50 30 IIEARN Cc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)c(C)c1 ZINC000100822363 557188446 /nfs/dbraw/zinc/18/84/46/557188446.db2.gz MWMLLBVCAVJAIA-QLYXXIJNSA-N 0 0 432.501 4.379 50 30 IIEARN C#CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100875095 557197052 /nfs/dbraw/zinc/19/70/52/557197052.db2.gz PMXAPDOKEZEMBD-XDOYNYLZSA-N 0 0 443.322 4.016 50 30 IIEARN C=CCn1c2ccccc2nc1SCC(=O)N(C)CC(=O)Nc1ccccc1Cl ZINC000011651131 557219720 /nfs/dbraw/zinc/21/97/20/557219720.db2.gz UVXGHFQGPLGIOP-UHFFFAOYSA-N 0 0 428.945 4.065 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000100539454 557263967 /nfs/dbraw/zinc/26/39/67/557263967.db2.gz GAAHYTGLFSZEGM-QHCPKHFHSA-N 0 0 438.568 4.407 50 30 IIEARN C=CCn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]c1=O ZINC000101239076 557264651 /nfs/dbraw/zinc/26/46/51/557264651.db2.gz SWDCBVUIBKOSGY-SFHVURJKSA-N 0 0 439.924 4.440 50 30 IIEARN C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101314032 557272459 /nfs/dbraw/zinc/27/24/59/557272459.db2.gz SKCPUTFAPNHQOB-AYWGPLOBSA-N 0 0 426.472 4.268 50 30 IIEARN C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000101314123 557272612 /nfs/dbraw/zinc/27/26/12/557272612.db2.gz NDSKYNHXCCMQEO-JBCNATCCSA-N 0 0 432.501 4.330 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1 ZINC000102369004 557318401 /nfs/dbraw/zinc/31/84/01/557318401.db2.gz OJBFXYGQGUGZJC-AYWGPLOBSA-N 0 0 444.487 4.196 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000102530268 557342302 /nfs/dbraw/zinc/34/23/02/557342302.db2.gz GOQSEFGMJBWLTD-YKGCWQKYSA-N 0 0 435.520 4.419 50 30 IIEARN C=CCNC(=O)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 ZINC000023335881 557348535 /nfs/dbraw/zinc/34/85/35/557348535.db2.gz FBLVJMPVJNDACO-UHFFFAOYSA-N 0 0 440.469 4.496 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)CC2)cc1 ZINC000023438161 557354883 /nfs/dbraw/zinc/35/48/83/557354883.db2.gz CKTSNAXIYBBTRA-UHFFFAOYSA-N 0 0 429.495 4.234 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1 ZINC000102591506 557356970 /nfs/dbraw/zinc/35/69/70/557356970.db2.gz YZSXLTJZIWOPKW-AYWGPLOBSA-N 0 0 442.471 4.280 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102614707 557359312 /nfs/dbraw/zinc/35/93/12/557359312.db2.gz XOFDFZAWUOLBQZ-BGJULJLKSA-N 0 0 444.462 4.166 50 30 IIEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CC[NH+](C)C)cc1 ZINC000102735108 557372430 /nfs/dbraw/zinc/37/24/30/557372430.db2.gz DQSWCOQEVIDKDJ-IYGWJSLMSA-N 0 0 448.563 4.117 50 30 IIEARN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccco3)ccc2O1 ZINC000102771511 557381974 /nfs/dbraw/zinc/38/19/74/557381974.db2.gz ANZWUJNJHGAJTQ-KZVIGXRYSA-N 0 0 429.472 4.267 50 30 IIEARN COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102805484 557386891 /nfs/dbraw/zinc/38/68/91/557386891.db2.gz VSFMRXJNOPKLON-HOGKFDNTSA-N 0 0 448.475 4.405 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)ccc1O ZINC000102798622 557389372 /nfs/dbraw/zinc/38/93/72/557389372.db2.gz CMTBFLNHAJZCBG-GROYHEBESA-N 0 0 442.518 4.162 50 30 IIEARN COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000102799942 557390142 /nfs/dbraw/zinc/39/01/42/557390142.db2.gz NRUJSZUDFBGJEB-SADKCHQCSA-N 0 0 430.416 4.230 50 30 IIEARN Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)s1 ZINC000102802136 557390948 /nfs/dbraw/zinc/39/09/48/557390948.db2.gz AJIAIXRCSUFMMK-UYTDBDHRSA-N 0 0 429.860 4.265 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000102861575 557402179 /nfs/dbraw/zinc/40/21/79/557402179.db2.gz WGLXFRMYMIUOGA-NHFXJNLRSA-N 0 0 449.850 4.265 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 ZINC000100462927 557404337 /nfs/dbraw/zinc/40/43/37/557404337.db2.gz QRLDVGHUAXZCEK-JBCNATCCSA-N 0 0 434.448 4.017 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102895199 557406123 /nfs/dbraw/zinc/40/61/23/557406123.db2.gz GHXUIHSOCWJJEG-JBCNATCCSA-N 0 0 430.416 4.364 50 30 IIEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000102926423 557410067 /nfs/dbraw/zinc/41/00/67/557410067.db2.gz CBEWQWXOZZPUPQ-HOGKFDNTSA-N 0 0 449.507 4.085 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000104085279 557449840 /nfs/dbraw/zinc/44/98/40/557449840.db2.gz ILNSFCNKSNXQKB-MRJHHRETSA-N 0 0 432.407 4.356 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104148124 557451897 /nfs/dbraw/zinc/45/18/97/557451897.db2.gz IDUPJRVAXOISAH-JBCNATCCSA-N 0 0 430.416 4.230 50 30 IIEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)ccc1O ZINC000044858666 557537764 /nfs/dbraw/zinc/53/77/64/557537764.db2.gz INTVRDXFZRVKHT-QFIPXVFZSA-N 0 0 448.454 4.011 50 30 IIEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3c(C(=O)Nc4cccc(C)c4)cnn32)cc1 ZINC000044858709 557538029 /nfs/dbraw/zinc/53/80/29/557538029.db2.gz JLXBFOCWSURDIB-QHCPKHFHSA-N 0 0 428.492 4.474 50 30 IIEARN CCOc1ccc(N2C(=O)C[C@H](Sc3nc(-c4ccccc4)ccc3C#N)C2=O)cc1 ZINC000108733709 557543603 /nfs/dbraw/zinc/54/36/03/557543603.db2.gz JFEQOZACUPXMIX-NRFANRHFSA-N 0 0 429.501 4.443 50 30 IIEARN CCOc1ccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(F)cc2)cc1OCC ZINC000045939780 557548659 /nfs/dbraw/zinc/54/86/59/557548659.db2.gz FZNPORROYRJBAM-UHFFFAOYSA-N 0 0 436.487 4.416 50 30 IIEARN C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O ZINC000002986381 557681953 /nfs/dbraw/zinc/68/19/53/557681953.db2.gz RIBOLLFYHOFQBP-SULWINFOSA-N 0 0 448.573 4.255 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2[C@@H]1CC=CCC1 ZINC000226620009 557807166 /nfs/dbraw/zinc/80/71/66/557807166.db2.gz FDBBSRGOFHTTJI-NIYFSFCBSA-N 0 0 449.595 4.145 50 30 IIEARN CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CC(C)(C)C2 ZINC000002381398 562927297 /nfs/dbraw/zinc/92/72/97/562927297.db2.gz NIJQFZMLRAOWNH-JOCHJYFZSA-N 0 0 436.474 4.135 50 30 IIEARN C=CCSc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C ZINC000003125392 562932471 /nfs/dbraw/zinc/93/24/71/562932471.db2.gz XNMRNPKDOPOZBB-GOSISDBHSA-N 0 0 449.001 4.009 50 30 IIEARN COc1ccc(CN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 ZINC000008691650 562963518 /nfs/dbraw/zinc/96/35/18/562963518.db2.gz URGSAFREYZKEMF-QFIPXVFZSA-N 0 0 445.544 4.447 50 30 IIEARN CC(C)c1ccc(N2c3nc(N)c4c(N)nc(N5CCCCC5)c(C#N)c4c3CC2=O)cc1 ZINC000025228158 568648486 /nfs/dbraw/zinc/64/84/86/568648486.db2.gz AELLUTIIKLEOJV-UHFFFAOYSA-N 0 0 441.539 4.000 50 30 IIEARN CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1OCc1ccccc1C#N ZINC000001097383 568658858 /nfs/dbraw/zinc/65/88/58/568658858.db2.gz IGIITLMEDXQGFC-ZDLGFXPLSA-N 0 0 441.940 4.219 50 30 IIEARN CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(OCC)c3)S2)cc1 ZINC000001125629 568661342 /nfs/dbraw/zinc/66/13/42/568661342.db2.gz YKWRUTUUDVGUJT-UYRXBGFRSA-N 0 0 426.494 4.162 50 30 IIEARN O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2F)o1)c1ccccc1 ZINC000001193964 568736750 /nfs/dbraw/zinc/73/67/50/568736750.db2.gz XXTQEELYXMMAGK-SRZZPIQSSA-N 0 0 437.290 4.410 50 30 IIEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)C(c1ccccc1)c1ccccc1 ZINC000003416816 568748769 /nfs/dbraw/zinc/74/87/69/568748769.db2.gz AVHQRYRMXCWNOS-UHFFFAOYSA-N 0 0 428.488 4.317 50 30 IIEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O ZINC000003470566 568749929 /nfs/dbraw/zinc/74/99/29/568749929.db2.gz RETXDJYDIYNHLO-ZDUSSCGKSA-N 0 0 443.550 4.109 50 30 IIEARN O=C(C[C@@H]1CC2=C(C[C@H](c3ccc(F)cc3)CC2=O)NC1=O)Nc1ccc(Cl)cc1 ZINC000334160968 568783828 /nfs/dbraw/zinc/78/38/28/568783828.db2.gz PUONXUIWGDCQFK-GJZGRUSLSA-N 0 0 426.875 4.345 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000016729323 568792345 /nfs/dbraw/zinc/79/23/45/568792345.db2.gz MSOYSQGXDAKJIE-OAQYLSRUSA-N 0 0 436.414 4.147 50 30 IIEARN C=CCN1C(=O)/C(=C2\c3cc(Br)ccc3N(CCCC)C2=O)SC1=S ZINC000016731348 568792470 /nfs/dbraw/zinc/79/24/70/568792470.db2.gz FWKARJOAXMDBLQ-PFONDFGASA-N 0 0 437.384 4.353 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016731083 568792574 /nfs/dbraw/zinc/79/25/74/568792574.db2.gz JIOKVSIHJQUOGP-NRFANRHFSA-N 0 0 447.422 4.216 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000100951256 568803458 /nfs/dbraw/zinc/80/34/58/568803458.db2.gz HZXMYOGIDFLNSG-QGZVFWFLSA-N 0 0 429.517 4.218 50 30 IIEARN C=CCN(C(=S)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000101211457 568804007 /nfs/dbraw/zinc/80/40/07/568804007.db2.gz FJPSBQRLGHAQKI-LJQANCHMSA-N 0 0 427.957 4.419 50 30 IIEARN C=CCN1C(=O)/C(=C\c2cccc(/C=C3/SC(=S)N(CC=C)C3=O)c2)SC1=S ZINC000008872302 568816816 /nfs/dbraw/zinc/81/68/16/568816816.db2.gz YKJIHBYCXZYDSZ-JOBJLJCHSA-N 0 0 444.628 4.461 50 30 IIEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C(=O)NC1=S ZINC000009259349 568818263 /nfs/dbraw/zinc/81/82/63/568818263.db2.gz BYWURXWXAQUEJB-DHDCSXOGSA-N 0 0 434.348 4.214 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1ccncc1 ZINC000014188683 568825019 /nfs/dbraw/zinc/82/50/19/568825019.db2.gz ZWWIPZVJAGKFOF-MRXNPFEDSA-N 0 0 435.553 4.484 50 30 IIEARN C=CCn1c(=S)n(CN2CCC3(CC2)OCCO3)nc1-c1ccc(Cl)cc1Cl ZINC000016138488 568829272 /nfs/dbraw/zinc/82/92/72/568829272.db2.gz WVCNXZIVSQVYSO-UHFFFAOYSA-N 0 0 441.384 4.370 50 30 IIEARN C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000016959601 568830374 /nfs/dbraw/zinc/83/03/74/568830374.db2.gz KQZMZUJKRZIQFB-UHFFFAOYSA-N 0 0 434.883 4.239 50 30 IIEARN C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccc3ccccc32)C1=O ZINC000001077853 568832679 /nfs/dbraw/zinc/83/26/79/568832679.db2.gz TXZIXWZTGLTIDA-HSZRJFAPSA-N 0 0 434.289 4.043 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccn1 ZINC000002384988 568835172 /nfs/dbraw/zinc/83/51/72/568835172.db2.gz MSZLDEBJUQHOTG-UHFFFAOYSA-N 0 0 444.358 4.328 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1[C@@H](C)Oc1ccc(C)c(C)c1 ZINC000019641637 568854632 /nfs/dbraw/zinc/85/46/32/568854632.db2.gz GHVHJDLARHZKEL-CQSZACIVSA-N 0 0 444.586 4.112 50 30 IIEARN C=CCN(C(=O)CN1CCO[C@@H](C)C1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000025836080 568862233 /nfs/dbraw/zinc/86/22/33/568862233.db2.gz PCPPKLMQWOUAIS-ZDUSSCGKSA-N 0 0 426.369 4.357 50 30 IIEARN N#Cc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)cc1 ZINC000012983172 568894760 /nfs/dbraw/zinc/89/47/60/568894760.db2.gz LADSHIPSTKMMPC-UHFFFAOYSA-N 0 0 434.927 4.144 50 30 IIEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3sc4ccccc4n13)CCCC2 ZINC000001807261 568908747 /nfs/dbraw/zinc/90/87/47/568908747.db2.gz RGGRDEGUCMHPHN-UHFFFAOYSA-N 0 0 425.564 4.487 50 30 IIEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(OC)c4)CC3)c2c1 ZINC000064473947 568929993 /nfs/dbraw/zinc/92/99/93/568929993.db2.gz ICLHFOKGTLSXNB-UHFFFAOYSA-N 0 0 444.535 4.047 50 30 IIEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(C#N)c1C ZINC000016689810 568938244 /nfs/dbraw/zinc/93/82/44/568938244.db2.gz KKGQLBWOKMXGJY-UHFFFAOYSA-N 0 0 431.583 4.442 50 30 IIEARN CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F ZINC000002050130 568939634 /nfs/dbraw/zinc/93/96/34/568939634.db2.gz WJVYYAIXJODQGY-IBGZPJMESA-N 0 0 439.459 4.154 50 30 IIEARN C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(F)cc1)C(=O)NC(C)C ZINC000036045093 568944004 /nfs/dbraw/zinc/94/40/04/568944004.db2.gz XGNFGXSSHVTXIA-UHFFFAOYSA-N 0 0 435.503 4.223 50 30 IIEARN N#Cc1cccc(CN2C(=O)[C@]3(SCCN3C(=O)c3cccs3)c3cc(F)ccc32)c1 ZINC000036167325 568967599 /nfs/dbraw/zinc/96/75/99/568967599.db2.gz BFLKQQPJAYADIC-HSZRJFAPSA-N 0 0 449.532 4.348 50 30 IIEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)C1CCCC1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167264 568967630 /nfs/dbraw/zinc/96/76/30/568967630.db2.gz JLMLEAPJFSZAGF-RUZDIDTESA-N 0 0 431.561 4.332 50 30 IIEARN N#Cc1cccc(CN2c3ccccc3[C@@]3(SCCN3C(=O)c3cccc(F)c3)C2=O)c1 ZINC000036166977 568967646 /nfs/dbraw/zinc/96/76/46/568967646.db2.gz LJODWUPHMLLTGA-RUZDIDTESA-N 0 0 443.503 4.286 50 30 IIEARN Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccccc1)C(=O)N2Cc1cccc(C#N)c1 ZINC000036167241 568967654 /nfs/dbraw/zinc/96/76/54/568967654.db2.gz RKGQYULPRKVCLE-AREMUKBSSA-N 0 0 439.540 4.456 50 30 IIEARN CC1CCN(C(=O)c2ccc(OC[C@H]3CCCN(C(=O)c4ccc(C#N)cc4)C3)cc2)CC1 ZINC000065178971 569114656 /nfs/dbraw/zinc/11/46/56/569114656.db2.gz BFHWCXVCRATUNJ-QFIPXVFZSA-N 0 0 445.563 4.362 50 30 IIEARN CC(C)(C)OC(=O)N1CCC[C@@H]1CCNC(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000170602359 569143268 /nfs/dbraw/zinc/14/32/68/569143268.db2.gz YLAQVZRZVVTYGM-GOSISDBHSA-N 0 0 439.512 4.250 50 30 IIEARN C=CCOc1ccc(/C=C2/N=C(c3ccc(I)cc3)OC2=O)cc1 ZINC000002081109 569177730 /nfs/dbraw/zinc/17/77/30/569177730.db2.gz ZSXAYPGDNKXJEU-SFQUDFHCSA-N 0 0 431.229 4.201 50 30 IIEARN Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)cc1 ZINC000002193276 569190732 /nfs/dbraw/zinc/19/07/32/569190732.db2.gz QSZLHAUGPAYHTP-CVKSISIWSA-N 0 0 441.516 4.190 50 30 IIEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(OC)c(OC)cc3Cl)C(=O)N2C)cc1 ZINC000252622010 569201725 /nfs/dbraw/zinc/20/17/25/569201725.db2.gz NMNPDQAGTUKZRB-OAYSZFDTSA-N 0 0 446.912 4.378 50 30 IIEARN c1ccc(Nc2nc(N=NCc3ccc4ccccc4c3)nc(N3CCOCC3)n2)cc1 ZINC000252631045 569204498 /nfs/dbraw/zinc/20/44/98/569204498.db2.gz VHAXVVYXUOOXJG-UHFFFAOYSA-N 0 0 425.496 4.051 50 30 IIEARN Fc1cccc(CN=Nc2nc(Nc3cccc4ccccc43)nc(N3CCOCC3)n2)c1 ZINC000252643117 569209490 /nfs/dbraw/zinc/20/94/90/569209490.db2.gz ZSLPGHROIAMOFL-UHFFFAOYSA-N 0 0 443.486 4.190 50 30 IIEARN CCOc1ccccc1/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1 ZINC000002299707 569269138 /nfs/dbraw/zinc/26/91/38/569269138.db2.gz GUENVXIKSKJLKQ-NXVVXOECSA-N 0 0 444.310 4.062 50 30 IIEARN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1 ZINC000253498700 569283159 /nfs/dbraw/zinc/28/31/59/569283159.db2.gz MGAZFFQYKGEHGK-NJBMMHLRSA-N 0 0 446.584 4.386 50 30 biogenic IIEARN CCOC(=O)c1ccccc1-c1csc(NC=NOCc2ccc([N+](=O)[O-])cc2)n1 ZINC000008855262 569291167 /nfs/dbraw/zinc/29/11/67/569291167.db2.gz PXLJZKAVUHSQLR-UHFFFAOYSA-N 0 0 426.454 4.467 50 30 IIEARN CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1 ZINC000009222224 569294383 /nfs/dbraw/zinc/29/43/83/569294383.db2.gz LPWJVSLADBAVAO-SGWCAAJKSA-N 0 0 445.910 4.024 50 30 IIEARN Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1 ZINC000002397523 569298548 /nfs/dbraw/zinc/29/85/48/569298548.db2.gz RWIZWMKUVFPJOY-UVHMKAGCSA-N 0 0 441.882 4.350 50 30 IIEARN N#Cc1nc(Cc2cccc3ccccc32)oc1NC[C@H](c1ccco1)N1CCOCC1 ZINC000027795065 569299410 /nfs/dbraw/zinc/29/94/10/569299410.db2.gz KMMNMXJQAUVVBM-JOCHJYFZSA-N 0 0 428.492 4.369 50 30 IIEARN COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O ZINC000011868874 569303137 /nfs/dbraw/zinc/30/31/37/569303137.db2.gz BOBQTVAERLXWRV-MTJSOVHGSA-N 0 0 447.399 4.447 50 30 IIEARN Cc1c(C#N)c2nc3ccccc3n2c(NCCCN2CCOCC2)c1Cc1ccccc1 ZINC000019911735 569331852 /nfs/dbraw/zinc/33/18/52/569331852.db2.gz VSLKWXXQAWDOGE-UHFFFAOYSA-N 0 0 439.563 4.393 50 30 IIEARN C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2ccccc2C)c1=O ZINC000096281344 569389929 /nfs/dbraw/zinc/38/99/29/569389929.db2.gz YIJYGXIFTOFVIZ-UHFFFAOYSA-N 0 0 441.318 4.198 50 30 IIEARN CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000096324512 569395949 /nfs/dbraw/zinc/39/59/49/569395949.db2.gz BCFFWDUJQJRDRG-UHFFFAOYSA-N 0 0 433.537 4.005 50 30 IIEARN CCCC(=O)C1C(=O)C(C)(C)C(=O)C2CC3C(=O)[C@H](C)C(=O)C(C(=O)CCC)[C@]3(O)O[C@@H]21 ZINC000096563826 569401253 /nfs/dbraw/zinc/40/12/53/569401253.db2.gz XCEBACPDMJOJCP-FKZZDBPJSA-N 0 0 448.512 4.140 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000096581722 569401782 /nfs/dbraw/zinc/40/17/82/569401782.db2.gz ZBUVPICKTPSPNP-HSZRJFAPSA-N 0 0 447.535 4.342 50 30 IIEARN C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nc2ccccc2c1=O ZINC000002616632 569410237 /nfs/dbraw/zinc/41/02/37/569410237.db2.gz KSUNHXCFVPRXBV-MRXNPFEDSA-N 0 0 425.554 4.183 50 30 IIEARN Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccnc1 ZINC000002637299 569413145 /nfs/dbraw/zinc/41/31/45/569413145.db2.gz MBQAPWVBSKAUIJ-UHFFFAOYSA-N 0 0 426.505 4.240 50 30 IIEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000002639940 569413528 /nfs/dbraw/zinc/41/35/28/569413528.db2.gz BORZSZFHXRCYLB-JOCHJYFZSA-N 0 0 441.507 4.359 50 30 IIEARN O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CC[C@H](C(F)(F)F)n2nccc21 ZINC000002741253 569420035 /nfs/dbraw/zinc/42/00/35/569420035.db2.gz DCYUXNHCVBQGHH-CYBMUJFWSA-N 0 0 439.331 4.454 50 30 IIEARN N#CCOc1ccccc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)c1ccccc1 ZINC000002771510 569420943 /nfs/dbraw/zinc/42/09/43/569420943.db2.gz QFFQKLXUYMWQAC-QHCPKHFHSA-N 0 0 425.513 4.402 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2nc3ccccc3s2)c1C#N ZINC000057296771 569430587 /nfs/dbraw/zinc/43/05/87/569430587.db2.gz MQSYSJHCSKIIPQ-UHFFFAOYSA-N 0 0 433.537 4.298 50 30 IIEARN COc1cccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)c1 ZINC000003178179 569441328 /nfs/dbraw/zinc/44/13/28/569441328.db2.gz HZSCTPYGUSYJGX-UHFFFAOYSA-N 0 0 442.338 4.298 50 30 IIEARN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(C#N)cc2)sc2c1CC[C@H](C)C2 ZINC000003309373 569445362 /nfs/dbraw/zinc/44/53/62/569445362.db2.gz FCEBQXFTZDQRAQ-UONOGXRCSA-N 0 0 440.521 4.105 50 30 IIEARN CCCn1c(S[C@H](C)C(=O)Nc2ccccc2C#N)nc2cc(Cl)ccc2c1=O ZINC000003370552 569448425 /nfs/dbraw/zinc/44/84/25/569448425.db2.gz QNHBYBNMCXDERQ-CYBMUJFWSA-N 0 0 426.929 4.451 50 30 IIEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000003433300 569450933 /nfs/dbraw/zinc/45/09/33/569450933.db2.gz SGMLUTQRGKVKCI-UHFFFAOYSA-N 0 0 425.784 4.175 50 30 IIEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cc4cccc5c4n(c2=O)CCC5)CC(=O)O3)C1=O ZINC000217896215 569454695 /nfs/dbraw/zinc/45/46/95/569454695.db2.gz LPZTXBINBDTWGH-KRWDZBQOSA-N 0 0 427.456 4.258 50 30 biogenic IIEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004150298 569460495 /nfs/dbraw/zinc/46/04/95/569460495.db2.gz FOCHCPWERKKZGY-KRWDZBQOSA-N 0 0 425.554 4.480 50 30 IIEARN CC(=NNC(=N)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O)c1ccccc1 ZINC000004180955 569460697 /nfs/dbraw/zinc/46/06/97/569460697.db2.gz XTQPHPRMHVFLNP-IMQYADFFSA-N 0 0 435.336 4.307 50 30 IIEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Br)cc3)S2)cc1 ZINC000008657205 569469682 /nfs/dbraw/zinc/46/96/82/569469682.db2.gz QIFHITKXHRABBA-BWORXHKJSA-N 0 0 448.342 4.048 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000008738451 569472736 /nfs/dbraw/zinc/47/27/36/569472736.db2.gz DFBUIBPTKYLAMI-OAQYLSRUSA-N 0 0 434.448 4.173 50 30 IIEARN CCc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000008753646 569473757 /nfs/dbraw/zinc/47/37/57/569473757.db2.gz IELPWPHYKDRYLR-ZDUSSCGKSA-N 0 0 438.582 4.156 50 30 IIEARN CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 ZINC000008817050 569476838 /nfs/dbraw/zinc/47/68/38/569476838.db2.gz RKDIBWHGAVQJQY-HSZRJFAPSA-N 0 0 445.519 4.339 50 30 IIEARN Cc1ccc(S(=O)(=O)[C@@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N(C)C23CCCCC3)cc1 ZINC000008826422 569477588 /nfs/dbraw/zinc/47/75/88/569477588.db2.gz MVRFNMIRNJIKGG-HSZRJFAPSA-N 0 0 439.537 4.335 50 30 IIEARN C=CCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)c1 ZINC000008845430 569478788 /nfs/dbraw/zinc/47/87/88/569478788.db2.gz VKPGLGJXIRYPSS-VWLOTQADSA-N 0 0 438.487 4.488 50 30 IIEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 ZINC000008845812 569478900 /nfs/dbraw/zinc/47/89/00/569478900.db2.gz XPEPMRVOQTWOIK-XCLFUZPHSA-N 0 0 448.500 4.258 50 30 IIEARN Oc1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872273 569480942 /nfs/dbraw/zinc/48/09/42/569480942.db2.gz SCFBWUWJHARKJD-KOEQRZSOSA-N 0 0 431.544 4.157 50 30 IIEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(C(=O)OC)cc3)c(=O)oc2c1C ZINC000008879155 569481326 /nfs/dbraw/zinc/48/13/26/569481326.db2.gz HOQVWCJBHUUSKM-UHFFFAOYSA-N 0 0 435.476 4.333 50 30 biogenic IIEARN C=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)n2)c1C ZINC000008880814 569481493 /nfs/dbraw/zinc/48/14/93/569481493.db2.gz LOFBANPEYUAFCP-UHFFFAOYSA-N 0 0 429.567 4.211 50 30 IIEARN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000008920477 569486534 /nfs/dbraw/zinc/48/65/34/569486534.db2.gz HXKNNYWTMAECMA-IEJUIEFYSA-N 0 0 438.321 4.398 50 30 IIEARN CS(=O)(=O)NCCc1ccc(-c2csc(N=NCc3ccccc3Cl)n2)cc1 ZINC000245263590 569501727 /nfs/dbraw/zinc/50/17/27/569501727.db2.gz AWBOXDAKAHHUEA-UHFFFAOYSA-N 0 0 434.974 4.001 50 30 IIEARN CSc1nnc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(F)cc2)s1 ZINC000009108669 569501901 /nfs/dbraw/zinc/50/19/01/569501901.db2.gz ACECJRWMLAFBEY-ZDUSSCGKSA-N 0 0 433.511 4.244 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc2OCC(C)(C)C1=O ZINC000009171127 569509429 /nfs/dbraw/zinc/50/94/29/569509429.db2.gz KVUSLLIKGISTDL-UHFFFAOYSA-N 0 0 428.554 4.350 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1C1CCCCC1 ZINC000009255288 569516537 /nfs/dbraw/zinc/51/65/37/569516537.db2.gz GUYNABGBDSYGGT-MRXNPFEDSA-N 0 0 439.585 4.368 50 30 IIEARN C[C@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc(C#N)cc1 ZINC000009255783 569516620 /nfs/dbraw/zinc/51/66/20/569516620.db2.gz PWRJEKUSIAMECT-NSHDSACASA-N 0 0 428.315 4.225 50 30 IIEARN C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1cccc(C#N)c1 ZINC000009256019 569516707 /nfs/dbraw/zinc/51/67/07/569516707.db2.gz NLYNHNNWAFGVGP-LLVKDONJSA-N 0 0 429.299 4.490 50 30 IIEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1cccc(Br)c1 ZINC000009292935 569520107 /nfs/dbraw/zinc/52/01/07/569520107.db2.gz CYENTUMVUFIAHT-RGVLZGJSSA-N 0 0 425.315 4.269 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1OC ZINC000009304160 569521109 /nfs/dbraw/zinc/52/11/09/569521109.db2.gz BTZNLLQCUJJXEB-UHFFFAOYSA-N 0 0 437.550 4.480 50 30 IIEARN Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)o1 ZINC000009312186 569521842 /nfs/dbraw/zinc/52/18/42/569521842.db2.gz XGCUODBJFDHEIA-IVZQSRNASA-N 0 0 430.460 4.085 50 30 IIEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Cl)c1 ZINC000009313107 569521963 /nfs/dbraw/zinc/52/19/63/569521963.db2.gz VEIUVTUDKWHEIA-SZNDQCEHSA-N 0 0 441.911 4.278 50 30 IIEARN Clc1ccc(C=NN=c2nc3[nH]onc-3nc2N=NCc2ccc(Cl)cc2)cc1 ZINC000009327717 569522762 /nfs/dbraw/zinc/52/27/62/569522762.db2.gz RUQPKRYMGPWLST-VGENTYGXSA-N 0 0 427.255 4.212 50 30 IIEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)c1C#N ZINC000009338307 569523632 /nfs/dbraw/zinc/52/36/32/569523632.db2.gz FKDQSKRZLDBCPO-HNNXBMFYSA-N 0 0 443.960 4.416 50 30 IIEARN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000009348963 569524634 /nfs/dbraw/zinc/52/46/34/569524634.db2.gz ORPOQRHKJKVJFS-OAHLLOKOSA-N 0 0 431.945 4.336 50 30 IIEARN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009358890 569525691 /nfs/dbraw/zinc/52/56/91/569525691.db2.gz JIZVTCKKJBYBRL-QHCPKHFHSA-N 0 0 445.471 4.495 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000009370558 569526841 /nfs/dbraw/zinc/52/68/41/569526841.db2.gz NBRMJHJNSBUKRI-OAQYLSRUSA-N 0 0 446.415 4.092 50 30 IIEARN Cc1ccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(C)cc3C)C=C2)c(C)c1 ZINC000009404635 569529726 /nfs/dbraw/zinc/52/97/26/569529726.db2.gz YTVRYDDSBWIYBN-UHFFFAOYSA-N 0 0 442.562 4.006 50 30 IIEARN COc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=NN23)cc1 ZINC000009428369 569533547 /nfs/dbraw/zinc/53/35/47/569533547.db2.gz CTNZWWMOANDXMJ-GSLIJJQTSA-N 0 0 432.483 4.468 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccc(OC)cc1 ZINC000009494057 569540867 /nfs/dbraw/zinc/54/08/67/569540867.db2.gz VZSRDORHUMXSDN-UHFFFAOYSA-N 0 0 427.530 4.156 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cc(OC)ccc1OC ZINC000009560353 569547056 /nfs/dbraw/zinc/54/70/56/569547056.db2.gz ATUYKIWBFHZSES-NTKDMRAZSA-N 0 0 440.492 4.040 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 ZINC000009576402 569548053 /nfs/dbraw/zinc/54/80/53/569548053.db2.gz GPZPDOQOBKLVCL-MTJSOVHGSA-N 0 0 426.421 4.218 50 30 IIEARN C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1ccoc1C ZINC000009582880 569549234 /nfs/dbraw/zinc/54/92/34/569549234.db2.gz VTBQDFVMTQCQPR-UHFFFAOYSA-N 0 0 434.529 4.144 50 30 IIEARN O=C(CC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O)NCc1ccccc1 ZINC000009850738 569571369 /nfs/dbraw/zinc/57/13/69/569571369.db2.gz PWSRUNPHMRUUKH-OAHLLOKOSA-N 0 0 441.862 4.284 50 30 IIEARN COc1cc(C#N)ccc1OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000009875697 569572624 /nfs/dbraw/zinc/57/26/24/569572624.db2.gz QIBBMINOVGZOBL-UHFFFAOYSA-N 0 0 436.489 4.012 50 30 IIEARN CCCC/N=C1\S/C(=C\C(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)N1CCCC ZINC000009892278 569572940 /nfs/dbraw/zinc/57/29/40/569572940.db2.gz BZQPDWZYIRYWLS-QXDJQFIDSA-N 0 0 431.558 4.217 50 30 IIEARN C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000009944579 569574116 /nfs/dbraw/zinc/57/41/16/569574116.db2.gz COIXHLNHEJUDII-OCCSQVGLSA-N 0 0 447.630 4.019 50 30 IIEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)CSc2ccc(F)cc2)c1C#N ZINC000010190801 569578913 /nfs/dbraw/zinc/57/89/13/569578913.db2.gz IHHFNFJKGLFWQP-UHFFFAOYSA-N 0 0 437.496 4.379 50 30 IIEARN N#Cc1ccc(COCC2CCN(CC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000077191662 569585956 /nfs/dbraw/zinc/58/59/56/569585956.db2.gz BYIMNJNAHOAUKI-UHFFFAOYSA-N 0 0 431.458 4.444 50 30 IIEARN C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2cccc3ccccc32)C1=O ZINC000001077851 518271935 /nfs/dbraw/zinc/27/19/35/518271935.db2.gz TXZIXWZTGLTIDA-QHCPKHFHSA-N 0 0 434.289 4.043 50 30 IIEARN C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C1CC1 ZINC000036345897 518303877 /nfs/dbraw/zinc/30/38/77/518303877.db2.gz JFIWRTQCDIBTKE-DEOSSOPVSA-N 0 0 445.563 4.257 50 30 IIEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1 ZINC000064798377 518329759 /nfs/dbraw/zinc/32/97/59/518329759.db2.gz LADJRHUFDJNQSS-LJQANCHMSA-N 0 0 437.542 4.375 50 30 IIEARN C=C(C)CSc1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)s1 ZINC000012983187 518626380 /nfs/dbraw/zinc/62/63/80/518626380.db2.gz HFWKVLLJAKDXDI-HNNXBMFYSA-N 0 0 449.623 4.433 50 30 IIEARN C=C1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 ZINC000012877107 518667545 /nfs/dbraw/zinc/66/75/45/518667545.db2.gz NDWXMYIKFODOCL-INBGZVBYSA-N 0 0 442.552 4.119 50 30 biogenic IIEARN C=CCC[C@H](O)CNc1ccc(-n2nc(OCCOCC)nc2-c2ccc(C)cc2)cc1 ZINC000036145721 518728277 /nfs/dbraw/zinc/72/82/77/518728277.db2.gz GNFVTZVGRIRQMI-QHCPKHFHSA-N 0 0 436.556 4.397 50 30 IIEARN C=CCN(C(=O)c1ccc(Cl)cc1)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025752 518739029 /nfs/dbraw/zinc/73/90/29/518739029.db2.gz BQUSZMNLRSCOEQ-MRXNPFEDSA-N 0 0 430.932 4.464 50 30 IIEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)Cc1cccs1 ZINC000035767156 518746531 /nfs/dbraw/zinc/74/65/31/518746531.db2.gz VFLGQRMXQSAVCH-UHFFFAOYSA-N 0 0 426.513 4.266 50 30 IIEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)CC(C)C ZINC000036121267 518751378 /nfs/dbraw/zinc/75/13/78/518751378.db2.gz YEHPMEGFOXFIGX-NRFANRHFSA-N 0 0 444.572 4.453 50 30 IIEARN C=CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843579 518826787 /nfs/dbraw/zinc/82/67/87/518826787.db2.gz LRZYJXAWMJQQBF-WELATPIXSA-N 0 0 435.530 4.082 50 30 IIEARN C=CCN1C2=C(C(=O)N(Cc3ccccc3)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000035834568 518856051 /nfs/dbraw/zinc/85/60/51/518856051.db2.gz YKMMYNCKPGGRSN-FQEVSTJZSA-N 0 0 427.426 4.254 50 30 IIEARN C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)c2cccc(OC)c2)C1=O ZINC000008991809 518879051 /nfs/dbraw/zinc/87/90/51/518879051.db2.gz BFDKMNFPPXYXNX-SANMLTNESA-N 0 0 426.472 4.258 50 30 IIEARN C=CCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc(OC)cc1)CC2 ZINC000060382945 518894801 /nfs/dbraw/zinc/89/48/01/518894801.db2.gz DEDWCHJAJJIABK-SDXDJHTJSA-N 0 0 428.488 4.189 50 30 IIEARN C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)C1CCCC1)CC2 ZINC000037281613 518896448 /nfs/dbraw/zinc/89/64/48/518896448.db2.gz CYPNLKZKHGGOJB-SANMLTNESA-N 0 0 432.564 4.340 50 30 IIEARN C=CCNC(=O)Nc1cc(C)ccc1N1CCCN(Cc2cc(OC)cc(OC)c2)C1=O ZINC000034737432 518911259 /nfs/dbraw/zinc/91/12/59/518911259.db2.gz STCOGXQWNAXXQT-UHFFFAOYSA-N 0 0 438.528 4.152 50 30 IIEARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)N(CCC#N)CCC#N)c2C1 ZINC000021227145 518946046 /nfs/dbraw/zinc/94/60/46/518946046.db2.gz CDEHBKOSWMTEKJ-GOSISDBHSA-N 0 0 446.551 4.199 50 30 IIEARN C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c1 ZINC000040049398 518959413 /nfs/dbraw/zinc/95/94/13/518959413.db2.gz YYKXSBWBYJINNZ-UHFFFAOYSA-N 0 0 442.566 4.045 50 30 IIEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(=O)nc(SCc1ccc(C)cc1)n2C ZINC000046017178 519073325 /nfs/dbraw/zinc/07/33/25/519073325.db2.gz IIHRBPUBOSUJST-IBGZPJMESA-N 0 0 447.560 4.420 50 30 IIEARN C=CCSc1nnc(CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)n1CC=C ZINC000094992768 519086075 /nfs/dbraw/zinc/08/60/75/519086075.db2.gz VSJIIWNKLQBDLM-UHFFFAOYSA-N 0 0 431.612 4.211 50 30 IIEARN C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(OC)c(OC)c1)Nc1ccccc1-2 ZINC000002073794 519092818 /nfs/dbraw/zinc/09/28/18/519092818.db2.gz PIJWFONLEJHEGG-HXUWFJFHSA-N 0 0 438.509 4.346 50 30 IIEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccnc1Cl ZINC000012389506 519167726 /nfs/dbraw/zinc/16/77/26/519167726.db2.gz XAUMZPAKNGVRPP-UHFFFAOYSA-N 0 0 429.929 4.424 50 30 IIEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCn1cc([N+](=O)[O-])cn1 ZINC000017095917 519183583 /nfs/dbraw/zinc/18/35/83/519183583.db2.gz ARDUKZXSEDOWNH-UHFFFAOYSA-N 0 0 428.518 4.195 50 30 IIEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000014249551 519203770 /nfs/dbraw/zinc/20/37/70/519203770.db2.gz JKIUDDWQZYXCMC-IERDGZPVSA-N 0 0 448.548 4.047 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCC3 ZINC000000628134 519216576 /nfs/dbraw/zinc/21/65/76/519216576.db2.gz XOYAIPASWHWPMI-UHFFFAOYSA-N 0 0 425.579 4.480 50 30 IIEARN C=CCn1c(SCc2noc(-c3ccc(OC)cc3)n2)nnc1-c1ccccc1OC ZINC000012876140 519248364 /nfs/dbraw/zinc/24/83/64/519248364.db2.gz RVRAPZPRXKCKMY-UHFFFAOYSA-N 0 0 435.509 4.491 50 30 IIEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1 ZINC000012589067 519330877 /nfs/dbraw/zinc/33/08/77/519330877.db2.gz VPXVYXOGINXQSL-HSZRJFAPSA-N 0 0 427.548 4.438 50 30 IIEARN CCCCCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(Br)cc1 ZINC000102771131 520053838 /nfs/dbraw/zinc/05/38/38/520053838.db2.gz LLUXTMLVLVQNIX-UHFFFAOYSA-N 0 0 447.439 4.374 50 30 IIEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000017017173 520257777 /nfs/dbraw/zinc/25/77/77/520257777.db2.gz LXBKHHZWKBWMCD-FQEVSTJZSA-N 0 0 431.452 4.492 50 30 IIEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(OCC)cc3)S2)cc1 ZINC000061899898 520400025 /nfs/dbraw/zinc/40/00/25/520400025.db2.gz MQKXUDFNNOAKLD-XMVGPFMNSA-N 0 0 441.553 4.464 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cccc(OCC)c2O)C1=O ZINC000036257748 520533783 /nfs/dbraw/zinc/53/37/83/520533783.db2.gz GVPVCYCXVRBRJN-SFQUDFHCSA-N 0 0 429.469 4.474 50 30 IIEARN CCOC(=O)C1=C(Nc2cccc(F)c2)SC(=Cc2cc(OC)ccc2OC)C1=O ZINC000036258427 520537727 /nfs/dbraw/zinc/53/77/27/520537727.db2.gz MHDVSGHEDDZBFN-WOJGMQOQSA-N 0 0 429.469 4.387 50 30 IIEARN CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)c2ccc(OC)cc2)CC1 ZINC000009076175 520586868 /nfs/dbraw/zinc/58/68/68/520586868.db2.gz YYWPRBDDQXMVCM-FQEVSTJZSA-N 0 0 430.508 4.073 50 30 IIEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2c(F)cccc2Cl)C(=S)SC1(C)C ZINC000008951438 520633275 /nfs/dbraw/zinc/63/32/75/520633275.db2.gz ZUTGPWPIPLEPLX-YVJZOELXSA-N 0 0 432.974 4.452 50 30 IIEARN CCOc1cc(C=NNc2nnc(SCc3cccc(Br)c3)[nH]2)ccc1O ZINC000036610983 520641060 /nfs/dbraw/zinc/64/10/60/520641060.db2.gz JYTLROSGFCTFFM-KEBDBYFISA-N 0 0 448.346 4.410 50 30 IIEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000002069365 520700618 /nfs/dbraw/zinc/70/06/18/520700618.db2.gz LIUFQKAWELDAKJ-HXUWFJFHSA-N 0 0 429.513 4.024 50 30 IIEARN CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2ccccc2)C2=C(CCCC2=O)N1 ZINC000008413048 520802602 /nfs/dbraw/zinc/80/26/02/520802602.db2.gz JFGYCFHDVOMGFZ-FQEVSTJZSA-N 0 0 438.325 4.451 50 30 IIEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102797660 520843347 /nfs/dbraw/zinc/84/33/47/520843347.db2.gz FJVUDWQAGLBIAG-AYWGPLOBSA-N 0 0 444.487 4.111 50 30 IIEARN CCOC(=O)Cc1csc(N=NCc2ccc(OCc3ccccc3F)c(OC)c2)n1 ZINC000031833917 520908495 /nfs/dbraw/zinc/90/84/95/520908495.db2.gz AAICNPAIESYZEZ-MSXFZWOLSA-N 0 0 443.500 4.421 50 30 IIEARN CCOc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nc(C(F)(F)F)nn32)cc1OC ZINC000009496149 521240720 /nfs/dbraw/zinc/24/07/20/521240720.db2.gz QUIKLCATXJUQAV-QGZVFWFLSA-N 0 0 436.434 4.362 50 30 IIEARN CNC(=O)c1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000012521386 521794560 /nfs/dbraw/zinc/79/45/60/521794560.db2.gz ZFBQLARXHSAPOZ-FRKPEAEDSA-N 0 0 434.517 4.052 50 30 IIEARN COc1cc(/C=C(/Cl)c2nnc(C(=O)NCc3ccccc3)s2)ccc1OCC#N ZINC000058378544 521922556 /nfs/dbraw/zinc/92/25/56/521922556.db2.gz MICDCMQWCMVZGC-LFIBNONCSA-N 0 0 440.912 4.116 50 30 IIEARN COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 ZINC000009851398 521941042 /nfs/dbraw/zinc/94/10/42/521941042.db2.gz MVUXUSXSOXQJFI-JOGXUEJDSA-N 0 0 445.928 4.025 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1OC ZINC000019831405 522882640 /nfs/dbraw/zinc/88/26/40/522882640.db2.gz ZCJYIMFIXFKLEO-LHSJRXKWSA-N 0 0 439.533 4.300 50 30 IIEARN COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 ZINC000001059384 522893182 /nfs/dbraw/zinc/89/31/82/522893182.db2.gz BYFLNWCACMEHJM-OAQYLSRUSA-N 0 0 432.520 4.286 50 30 IIEARN COc1cc([C@@H]2c3c([nH]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000013147156 522934987 /nfs/dbraw/zinc/93/49/87/522934987.db2.gz KKDWWLXJDHYFLJ-FQEVSTJZSA-N 0 0 447.491 4.168 50 30 IIEARN COc1cc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(Cl)cc4)CC(=O)C32)ccc1O ZINC000012321946 522965098 /nfs/dbraw/zinc/96/50/98/522965098.db2.gz WWCQCVKKSOVESX-RNODOKPDSA-N 0 0 438.871 4.417 50 30 IIEARN COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccco3)c1)=C2 ZINC000062001596 523025487 /nfs/dbraw/zinc/02/54/87/523025487.db2.gz WCKFKFSGMDXSQJ-UHFFFAOYSA-N 0 0 432.476 4.261 50 30 biogenic IIEARN COc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1OC ZINC000012614156 523259541 /nfs/dbraw/zinc/25/95/41/523259541.db2.gz GYEQRFCAKMQTFI-UHFFFAOYSA-N 0 0 430.873 4.010 50 30 IIEARN COC(=O)Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nc2ccccc2c1=O ZINC000022416701 523389732 /nfs/dbraw/zinc/38/97/32/523389732.db2.gz PUNCHCQARDRQLF-UHFFFAOYSA-N 0 0 441.512 4.400 50 30 IIEARN CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000040134698 523786133 /nfs/dbraw/zinc/78/61/33/523786133.db2.gz OAVYBGUIGGPMNL-XLNRJJMWSA-N 0 0 426.325 4.059 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1 ZINC000002057144 523968816 /nfs/dbraw/zinc/96/88/16/523968816.db2.gz XHFJFFJVNVBXJA-IBGZPJMESA-N 0 0 448.357 4.243 50 30 IIEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 ZINC000102854148 524034917 /nfs/dbraw/zinc/03/49/17/524034917.db2.gz CZUSOWWBMFVUKB-UNOMPAQXSA-N 0 0 427.430 4.240 50 30 IIEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)oc21 ZINC000013067909 524256563 /nfs/dbraw/zinc/25/65/63/524256563.db2.gz QDRADAWVHBJQHB-FQEVSTJZSA-N 0 0 430.416 4.208 50 30 IIEARN COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)oc21 ZINC000013067911 524257104 /nfs/dbraw/zinc/25/71/04/524257104.db2.gz QDRADAWVHBJQHB-HXUWFJFHSA-N 0 0 430.416 4.208 50 30 IIEARN COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc(O)c(OC)c2)CC(=O)O3)C1=O ZINC000263585257 524321355 /nfs/dbraw/zinc/32/13/55/524321355.db2.gz GUAZEPXKIYFEMK-SLCIXIPPSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000036628662 524342937 /nfs/dbraw/zinc/34/29/37/524342937.db2.gz IUAOGQDUTQEYLT-DHZHZOJOSA-N 0 0 448.910 4.341 50 30 IIEARN Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccc(C#CC(C)(C)O)cc2)c1 ZINC000012712009 524357934 /nfs/dbraw/zinc/35/79/34/524357934.db2.gz YTFLHJYTTPVORF-DEOSSOPVSA-N 0 0 427.548 4.419 50 30 IIEARN COc1ccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCc2c(C)nn(C)c2C)cc1OC ZINC000032972572 524377452 /nfs/dbraw/zinc/37/74/52/524377452.db2.gz ZQWGSYWUDRJARU-UHFFFAOYSA-N 0 0 449.555 4.069 50 30 IIEARN Cc1ccc(CNC=C2C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 ZINC000020575911 524426170 /nfs/dbraw/zinc/42/61/70/524426170.db2.gz GRWQHBVLGOUPEG-MOSHPQCFSA-N 0 0 442.537 4.360 50 30 IIEARN COc1ccccc1NC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575600 524534261 /nfs/dbraw/zinc/53/42/61/524534261.db2.gz JPXGVSOYFHZSQX-UYRXBGFRSA-N 0 0 426.519 4.243 50 30 IIEARN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccco4)C3)[C@@H]2c2cccnc2)n1 ZINC000013299131 524583115 /nfs/dbraw/zinc/58/31/15/524583115.db2.gz WHILNVUQKCINJS-HOYKHHGWSA-N 0 0 440.503 4.378 50 30 IIEARN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000000650544 524588022 /nfs/dbraw/zinc/58/80/22/524588022.db2.gz VMBBFEMAVCLCOW-DEOSSOPVSA-N 0 0 448.519 4.319 50 30 IIEARN Cc1ccc(N(CCC#N)C(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000012766268 524897655 /nfs/dbraw/zinc/89/76/55/524897655.db2.gz STSKTOJVLZAZSB-UHFFFAOYSA-N 0 0 428.521 4.163 50 30 IIEARN COc1ccc(OC)c([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c1 ZINC000012409851 524919165 /nfs/dbraw/zinc/91/91/65/524919165.db2.gz IDYKAKIUZQXTDA-YEJXKQKISA-N 0 0 436.443 4.205 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccncc4)[C@H]3c3ccccc3F)ccc2O1 ZINC000102614713 524973858 /nfs/dbraw/zinc/97/38/58/524973858.db2.gz XOFDFZAWUOLBQZ-JEFHYQBXSA-N 0 0 444.462 4.166 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 ZINC000008663459 525222458 /nfs/dbraw/zinc/22/24/58/525222458.db2.gz SZCYWZOUDYGDRY-JOCHJYFZSA-N 0 0 448.450 4.016 50 30 IIEARN Cc1ccc(NC(=S)N=C(NCS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1 ZINC000016291469 525264165 /nfs/dbraw/zinc/26/41/65/525264165.db2.gz VCOXSDPQIDILQT-UHFFFAOYSA-N 0 0 437.590 4.468 50 30 IIEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccccc4C)CC3=Nc3ncnn32)c(OC)c1OC ZINC000009232542 525394443 /nfs/dbraw/zinc/39/44/43/525394443.db2.gz LKWFQIUHLXRXHO-QRQCRPRQSA-N 0 0 446.507 4.028 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000018196984 525399837 /nfs/dbraw/zinc/39/98/37/525399837.db2.gz ALVPKSOFHAUAEJ-IVZQSRNASA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccc(F)cc4)CC(=O)C32)c(OC)c1 ZINC000012322463 525431064 /nfs/dbraw/zinc/43/10/64/525431064.db2.gz VPTUZPMVNOEBCF-YEJXKQKISA-N 0 0 436.443 4.205 50 30 IIEARN Cc1c(C)n(Cc2ccncc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 ZINC000009305715 525687270 /nfs/dbraw/zinc/68/72/70/525687270.db2.gz VSMXRYRMCHAQIK-LUOAPIJWSA-N 0 0 445.914 4.343 50 30 IIEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1 ZINC000102859718 525758146 /nfs/dbraw/zinc/75/81/46/525758146.db2.gz BDJBKJZFMOMJFM-MRJHHRETSA-N 0 0 434.879 4.366 50 30 IIEARN COc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2F)c1 ZINC000009439370 525778068 /nfs/dbraw/zinc/77/80/68/525778068.db2.gz MKVCIRNVEIGLOL-UHFFFAOYSA-N 0 0 428.485 4.291 50 30 IIEARN Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)o1 ZINC000009424221 525984997 /nfs/dbraw/zinc/98/49/97/525984997.db2.gz ORDHQBUGMVCNCJ-QHCPKHFHSA-N 0 0 445.471 4.180 50 30 IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Br)c2)o1 ZINC000000702724 526024487 /nfs/dbraw/zinc/02/44/87/526024487.db2.gz QJVMWKNIKZMCEU-CRAIPNDOSA-N 0 0 446.297 4.108 50 30 IIEARN Cc1nc(C(C)C)sc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000071847858 526676046 /nfs/dbraw/zinc/67/60/46/526676046.db2.gz VQDSVHNOOXLNRE-UHFFFAOYSA-N 0 0 434.587 4.078 50 30 IIEARN N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc3c(cc2Br)OCO3)C1=O ZINC000012468973 526734979 /nfs/dbraw/zinc/73/49/79/526734979.db2.gz RYWBVOFHVMKLDB-FMQZQXMHSA-N 0 0 443.278 4.286 50 30 IIEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000012418378 526786115 /nfs/dbraw/zinc/78/61/15/526786115.db2.gz MHNXEAILHMMFNN-UHFFFAOYSA-N 0 0 427.291 4.482 50 30 IIEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000096101683 526833457 /nfs/dbraw/zinc/83/34/57/526833457.db2.gz LISYSJBSPIAULE-SFHVURJKSA-N 0 0 427.913 4.267 50 30 IIEARN Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000008836206 527428294 /nfs/dbraw/zinc/42/82/94/527428294.db2.gz LISFMWFGRRKUAE-WKULSOCRSA-N 0 0 438.466 4.118 50 30 IIEARN COc1cc(/C=N/n2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(OC)c1OC ZINC000000719400 555549475 /nfs/dbraw/zinc/54/94/75/555549475.db2.gz QAXUFZFMSCARHM-BRJLIKDPSA-N 0 0 435.505 4.341 50 30 IIEARN COc1ccc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000815923 555562478 /nfs/dbraw/zinc/56/24/78/555562478.db2.gz DMSMRXOEXRTUAE-QHCPKHFHSA-N 0 0 438.568 4.320 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2ccccn2)cc1 ZINC000000848070 555569938 /nfs/dbraw/zinc/56/99/38/555569938.db2.gz LMVYDSZGXJTDGF-AVRWGWEMSA-N 0 0 432.520 4.403 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000000996250 555598737 /nfs/dbraw/zinc/59/87/37/555598737.db2.gz VVFUWBXUNBRXBU-RUZDIDTESA-N 0 0 447.531 4.458 50 30 IIEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(=O)OC)cc1)C1=C(CCCC1=O)N2 ZINC000001118083 555635578 /nfs/dbraw/zinc/63/55/78/555635578.db2.gz URIYSWFVUXATIM-SJKOYZFVSA-N 0 0 439.537 4.012 50 30 IIEARN CCOc1cc(/C=N/NC(=S)NC2CCCCC2)ccc1OC(=O)c1ccccc1 ZINC000002530541 555786134 /nfs/dbraw/zinc/78/61/34/555786134.db2.gz LOUZUIPWWDWLHL-LFVJCYFKSA-N 0 0 425.554 4.435 50 30 IIEARN Cc1cccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 ZINC000002585023 555788900 /nfs/dbraw/zinc/78/89/00/555788900.db2.gz BGGSLPGVBUEQTD-OEAKJJBVSA-N 0 0 428.897 4.180 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000002758326 555811768 /nfs/dbraw/zinc/81/17/68/555811768.db2.gz QOVRARIBOSURTJ-YADARESESA-N 0 0 435.495 4.377 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000002758325 555811792 /nfs/dbraw/zinc/81/17/92/555811792.db2.gz QOVRARIBOSURTJ-DVECYGJZSA-N 0 0 435.495 4.377 50 30 IIEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1F ZINC000002775943 555817836 /nfs/dbraw/zinc/81/78/36/555817836.db2.gz LKJGQIREJLQUDC-HOYKHHGWSA-N 0 0 435.495 4.377 50 30 IIEARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000003170735 555893945 /nfs/dbraw/zinc/89/39/45/555893945.db2.gz JVDQAPVAXBTNEA-PXLXIMEGSA-N 0 0 425.535 4.083 50 30 IIEARN CCCCC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O)c1ccccc1 ZINC000004100091 555962200 /nfs/dbraw/zinc/96/22/00/555962200.db2.gz ADSLEKXDYZQLKR-VHVXKRGMSA-N 0 0 438.553 4.179 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccs3)ccc2O1 ZINC000008383491 556159105 /nfs/dbraw/zinc/15/91/05/556159105.db2.gz BCKMJNNFKZTVJX-LHSJRXKWSA-N 0 0 432.501 4.245 50 30 IIEARN CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000008415193 556167739 /nfs/dbraw/zinc/16/77/39/556167739.db2.gz BTXSWHYEZGKWTP-JOCHJYFZSA-N 0 0 438.430 4.300 50 30 IIEARN CN=C(Nc1cc(Cl)ccc1Cl)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000008429915 556169938 /nfs/dbraw/zinc/16/99/38/556169938.db2.gz CPZICPDOMQWKDB-INIZCTEOSA-N 0 0 438.336 4.274 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000008738338 556205085 /nfs/dbraw/zinc/20/50/85/556205085.db2.gz SIQGSJBSHNMKJV-QFIPXVFZSA-N 0 0 429.476 4.042 50 30 IIEARN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)nc1C ZINC000008742948 556207549 /nfs/dbraw/zinc/20/75/49/556207549.db2.gz PKAZIAHPLWQDEA-KRWDZBQOSA-N 0 0 434.473 4.021 50 30 IIEARN C=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000008765847 556212380 /nfs/dbraw/zinc/21/23/80/556212380.db2.gz KIWQRUWRXVYZPQ-IQZBWDKASA-N 0 0 438.509 4.056 50 30 IIEARN Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(Cl)c2C)NCc2cccnc2)n1 ZINC000008776552 556214254 /nfs/dbraw/zinc/21/42/54/556214254.db2.gz NFAAWDYSPQEQCO-UHFFFAOYSA-N 0 0 439.976 4.405 50 30 IIEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1 ZINC000009380314 556287097 /nfs/dbraw/zinc/28/70/97/556287097.db2.gz JLCDKIYWKZEKPV-QFIPXVFZSA-N 0 0 439.508 4.017 50 30 IIEARN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)cc1C ZINC000009380424 556287211 /nfs/dbraw/zinc/28/72/11/556287211.db2.gz MNAUVGBVSHGTDW-HXUWFJFHSA-N 0 0 429.538 4.460 50 30 IIEARN CCOc1cc(C=NNc2nc(O)cs2)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000009805506 556309386 /nfs/dbraw/zinc/30/93/86/556309386.db2.gz NBIYOHWQBWDERK-ZMOGYAJESA-N 0 0 439.537 4.155 50 30 IIEARN COCCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000014606338 556429413 /nfs/dbraw/zinc/42/94/13/556429413.db2.gz ZMLRBYYJXIJMPW-DEOSSOPVSA-N 0 0 437.540 4.049 50 30 IIEARN C=CCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1 ZINC000032869412 556457536 /nfs/dbraw/zinc/45/75/36/556457536.db2.gz FFOLQJCCMGXYEN-UHFFFAOYSA-N 0 0 449.580 4.089 50 30 IIEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000013122435 556474820 /nfs/dbraw/zinc/47/48/20/556474820.db2.gz WFZJDTQWEQDHNX-DEOSSOPVSA-N 0 0 448.563 4.111 50 30 IIEARN CCOc1ccccc1N=C(Nc1nc(C)cc(C)n1)NS(=O)(=O)c1ccc(C)cc1 ZINC000015415853 556526883 /nfs/dbraw/zinc/52/68/83/556526883.db2.gz DHIJWCMFRRJSFK-UHFFFAOYSA-N 0 0 439.541 4.069 50 30 IIEARN C[C@H](c1ccc([S@](C)=O)cc1)N(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000072311052 556577311 /nfs/dbraw/zinc/57/73/11/556577311.db2.gz LCAMPDVOAOYIBZ-MHTXLSKPSA-N 0 0 429.611 4.258 50 30 IIEARN CCn1nc(C)c(CNC(=NC(=O)c2ccc(C)c(F)c2)Nc2cccc(OC)c2)c1C ZINC000032972182 556590103 /nfs/dbraw/zinc/59/01/03/556590103.db2.gz YGOZVLOUNOIQMQ-UHFFFAOYSA-N 0 0 437.519 4.374 50 30 IIEARN CCOc1ccccc1NC(=NC(=O)c1ccc(OC)cc1)NCc1c(C)nn(CC)c1C ZINC000032972245 556590108 /nfs/dbraw/zinc/59/01/08/556590108.db2.gz BHOVWSXVDISRLB-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCCn1cc(CNC(=NC(=O)c2ccc(C)cc2)Nc2ccc(OC)c(OC)c2)c(C)n1 ZINC000032973083 556592697 /nfs/dbraw/zinc/59/26/97/556592697.db2.gz ONAQFDPWVPHEOG-UHFFFAOYSA-N 0 0 449.555 4.325 50 30 IIEARN CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc(OC)cc2)c1C ZINC000032973310 556593679 /nfs/dbraw/zinc/59/36/79/556593679.db2.gz NBPYARAXXXNWAI-UHFFFAOYSA-N 0 0 437.519 4.108 50 30 IIEARN COc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NCCc1c(C)nn(C)c1C ZINC000032973638 556594623 /nfs/dbraw/zinc/59/46/23/556594623.db2.gz CGFYNUYNNPYISZ-UHFFFAOYSA-N 0 0 439.947 4.140 50 30 IIEARN COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O ZINC000033679080 556621068 /nfs/dbraw/zinc/62/10/68/556621068.db2.gz NKOQGSBHIYYSRF-IDWGIVCRSA-N 0 0 431.444 4.172 50 30 IIEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016732416 556631553 /nfs/dbraw/zinc/63/15/53/556631553.db2.gz WPOPLVJMHBZLRU-IRLDBZIGSA-N 0 0 437.467 4.148 50 30 IIEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1Cl ZINC000016731795 556631659 /nfs/dbraw/zinc/63/16/59/556631659.db2.gz LMMAYHODLTYRCS-HXUWFJFHSA-N 0 0 429.900 4.272 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000016733179 556632262 /nfs/dbraw/zinc/63/22/62/556632262.db2.gz BZIGDSLGKFUHQL-UNMCSNQZSA-N 0 0 437.467 4.148 50 30 IIEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 ZINC000100648411 556639300 /nfs/dbraw/zinc/63/93/00/556639300.db2.gz PURYDSAAMAHPBA-UZUQRXQVSA-N 0 0 426.476 4.070 50 30 IIEARN CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@@H]1[S@](=O)CCCCCCCC ZINC000100683680 556649071 /nfs/dbraw/zinc/64/90/71/556649071.db2.gz GJEMEMLEWOKQCH-WJQBNGMASA-N 0 0 440.737 4.370 50 30 IIEARN CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@@H]1[S@@](=O)CCCCCCCC ZINC000100683682 556649187 /nfs/dbraw/zinc/64/91/87/556649187.db2.gz GJEMEMLEWOKQCH-JZKJUIAGSA-N 0 0 440.737 4.370 50 30 IIEARN Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nn21 ZINC000013644474 556705469 /nfs/dbraw/zinc/70/54/69/556705469.db2.gz AFEUWCZPVPHPNF-LBPRGKRZSA-N 0 0 445.552 4.057 50 30 IIEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 ZINC000019314797 556735614 /nfs/dbraw/zinc/73/56/14/556735614.db2.gz IIAMQFIIWCYEIO-GOSISDBHSA-N 0 0 448.313 4.099 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(Br)c1 ZINC000019314461 556735628 /nfs/dbraw/zinc/73/56/28/556735628.db2.gz NFDXZUWWULUWLO-GOSISDBHSA-N 0 0 434.330 4.235 50 30 IIEARN COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019536514 556794136 /nfs/dbraw/zinc/79/41/36/556794136.db2.gz NFRRZBKEFJOPDY-QHCPKHFHSA-N 0 0 431.488 4.185 50 30 IIEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc(Br)c2)C2=C(CCCC2=O)N1 ZINC000019644282 556839136 /nfs/dbraw/zinc/83/91/36/556839136.db2.gz VLTZZSPEOIIXHC-UZLBHIALSA-N 0 0 446.341 4.139 50 30 biogenic IIEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC3CCCCCCC3)cc2)c(=O)c1=O ZINC000033106799 556859360 /nfs/dbraw/zinc/85/93/60/556859360.db2.gz JVIPPJJABWBJPJ-UHFFFAOYSA-N 0 0 445.563 4.240 50 30 IIEARN Cc1ccc(NC(=O)c2cnn3c2N=C2CCCC(=O)C2[C@@H]3c2cccc(O)c2)cc1C ZINC000033256456 556895505 /nfs/dbraw/zinc/89/55/05/556895505.db2.gz GPTFZSCNUPOWJC-QHCPKHFHSA-N 0 0 428.492 4.480 50 30 IIEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OC)cc1 ZINC000019804979 556917919 /nfs/dbraw/zinc/91/79/19/556917919.db2.gz BHFFFWSOGMTTPM-MHECFPHRSA-N 0 0 433.504 4.238 50 30 IIEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1c(F)cccc1Cl ZINC000020029060 556968198 /nfs/dbraw/zinc/96/81/98/556968198.db2.gz QHGBBFNGJGFCPT-MCGXXNDWSA-N 0 0 449.906 4.045 50 30 IIEARN O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1c(F)cccc1F ZINC000020131983 556987696 /nfs/dbraw/zinc/98/76/96/556987696.db2.gz DWDFXQVDBRPGTM-MOSHPQCFSA-N 0 0 426.444 4.451 50 30 IIEARN CC(=O)Nc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(C)cc2Cl)c1 ZINC000046126432 557038191 /nfs/dbraw/zinc/03/81/91/557038191.db2.gz CGUVWQGHGFQYPM-UHFFFAOYSA-N 0 0 435.915 4.400 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Cl)c2C)c1 ZINC000046129978 557039531 /nfs/dbraw/zinc/03/95/31/557039531.db2.gz JMFZEVAUVMIRCA-INIZCTEOSA-N 0 0 431.920 4.043 50 30 IIEARN CC(=O)Nc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C(C)C)c2)ccc1C ZINC000046133275 557040132 /nfs/dbraw/zinc/04/01/32/557040132.db2.gz BNFFQBQLXUMKLX-QFIPXVFZSA-N 0 0 436.556 4.454 50 30 IIEARN Cc1ccc(C)c(NC(=NC(=O)c2ccc(C(C)(C)C)cc2)NCCN2CCOCC2)c1 ZINC000046134069 557040813 /nfs/dbraw/zinc/04/08/13/557040813.db2.gz XGSRGICXQDKXEL-UHFFFAOYSA-N 0 0 436.600 4.131 50 30 IIEARN COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Cl)cc2C)c1 ZINC000046132911 557042628 /nfs/dbraw/zinc/04/26/28/557042628.db2.gz MJTUTXPNJZYJNO-KRWDZBQOSA-N 0 0 431.920 4.043 50 30 IIEARN CC(C)Cc1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)n1 ZINC000000709188 557140706 /nfs/dbraw/zinc/14/07/06/557140706.db2.gz WCNVWWXRYKZXTR-QGZVFWFLSA-N 0 0 444.354 4.338 50 30 IIEARN CCOCCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100873386 557196197 /nfs/dbraw/zinc/19/61/97/557196197.db2.gz FAENSPSLNXARKI-QOCHGBHMSA-N 0 0 430.327 4.115 50 30 IIEARN O=C(ON1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1cccc(Cl)c1 ZINC000100913534 557200328 /nfs/dbraw/zinc/20/03/28/557200328.db2.gz GOYBXSVMHRLAGF-JQBYJRRVSA-N 0 0 429.859 4.304 50 30 IIEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O ZINC000000796033 557204550 /nfs/dbraw/zinc/20/45/50/557204550.db2.gz PTQHVARRUNAAOA-JOCHJYFZSA-N 0 0 433.460 4.123 50 30 IIEARN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000101069969 557223707 /nfs/dbraw/zinc/22/37/07/557223707.db2.gz BKVRMYAMJJNODT-LFVOPCPISA-N 0 0 435.277 4.470 50 30 IIEARN CCNC(=O)NC(=O)[C@H](C)Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N ZINC000018025984 557228703 /nfs/dbraw/zinc/22/87/03/557228703.db2.gz IMWHJUHWHUIQJT-VIFPVBQESA-N 0 0 428.461 4.027 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc(F)cc2)cc1OC ZINC000018196949 557248627 /nfs/dbraw/zinc/24/86/27/557248627.db2.gz VUGFORQNRYQDNK-XOBRGWDASA-N 0 0 435.455 4.230 50 30 IIEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(Cl)c3)C2)cc1OC ZINC000018200877 557249455 /nfs/dbraw/zinc/24/94/55/557249455.db2.gz MPOSXROIAVQGNF-OYHNWAKOSA-N 0 0 436.899 4.364 50 30 IIEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C)c(C)c3)C2)cc1OC ZINC000018198513 557250263 /nfs/dbraw/zinc/25/02/63/557250263.db2.gz JIERDUDSQHQDRN-KOSHJBKYSA-N 0 0 430.508 4.328 50 30 IIEARN N#Cc1cc(C#N)c(S[C@H](C(=O)NCCc2ccc(Cl)cc2)c2ccccc2)nc1N ZINC000018227770 557252994 /nfs/dbraw/zinc/25/29/94/557252994.db2.gz UOGSFIQBKUEQIL-FQEVSTJZSA-N 0 0 447.951 4.253 50 30 IIEARN CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N(CC(=O)OCC)C2=O)C1=O ZINC000101168170 557258662 /nfs/dbraw/zinc/25/86/62/557258662.db2.gz GZDUBLRPMYYOIR-HNENSFHCSA-N 0 0 446.594 4.138 50 30 IIEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1 ZINC000027532919 557264069 /nfs/dbraw/zinc/26/40/69/557264069.db2.gz XWYHHZFBAPYIGH-HSZRJFAPSA-N 0 0 447.535 4.342 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1 ZINC000101288219 557268667 /nfs/dbraw/zinc/26/86/67/557268667.db2.gz QMEMQMXBWUSIGQ-JBCNATCCSA-N 0 0 449.532 4.021 50 30 IIEARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N/c2ccc(Cl)cc2)N(C)C1=O ZINC000100988364 557280856 /nfs/dbraw/zinc/28/08/56/557280856.db2.gz UQZSSVAUMPUFDB-MSZXJHISSA-N 0 0 442.884 4.137 50 30 IIEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1OC ZINC000101387909 557282447 /nfs/dbraw/zinc/28/24/47/557282447.db2.gz MYTOWYWFLFFAKW-UHFFFAOYSA-N 0 0 443.503 4.298 50 30 IIEARN CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3c(C#N)cnn32)ccc1O ZINC000101480519 557287779 /nfs/dbraw/zinc/28/77/79/557287779.db2.gz ZRWVWVTTZCVNIS-QFIPXVFZSA-N 0 0 429.480 4.095 50 30 IIEARN COc1cccc(CNC(=O)c2ccc(NN=C3c4cc(C)cc(C)c4NC3=O)cc2)c1 ZINC000023324813 557301236 /nfs/dbraw/zinc/30/12/36/557301236.db2.gz OFDSWWYUNGVWRQ-UHFFFAOYSA-N 0 0 428.492 4.010 50 30 IIEARN CN=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102970692 557311045 /nfs/dbraw/zinc/31/10/45/557311045.db2.gz NCQITQAWAZLCMA-HNNXBMFYSA-N 0 0 425.407 4.117 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 ZINC000002836415 557312282 /nfs/dbraw/zinc/31/22/82/557312282.db2.gz XUMGGDDRORURRO-UHFFFAOYSA-N 0 0 439.497 4.169 50 30 IIEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2oc3ccccc3c2C)c1C#N ZINC000014197834 557316562 /nfs/dbraw/zinc/31/65/62/557316562.db2.gz TYFSHGBDVIAOHU-UHFFFAOYSA-N 0 0 431.448 4.468 50 30 IIEARN CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102368893 557318261 /nfs/dbraw/zinc/31/82/61/557318261.db2.gz KJUSMCRYSDVVEH-ZHHPLPSFSA-N 0 0 444.487 4.196 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)c(C)c1 ZINC000102484196 557330809 /nfs/dbraw/zinc/33/08/09/557330809.db2.gz KVDYULIWIVSNQL-ZHHPLPSFSA-N 0 0 428.488 4.329 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102600652 557357807 /nfs/dbraw/zinc/35/78/07/557357807.db2.gz KSAVKERUYVHXDR-JBCNATCCSA-N 0 0 448.431 4.208 50 30 IIEARN CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102559599 557359007 /nfs/dbraw/zinc/35/90/07/557359007.db2.gz YMYMBBXEWVXVJP-MOBKVPTQSA-N 0 0 448.475 4.407 50 30 IIEARN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 ZINC000102640239 557360709 /nfs/dbraw/zinc/36/07/09/557360709.db2.gz GJDDXZCCCHVVJH-JVZIKCOHSA-N 0 0 433.435 4.364 50 30 IIEARN CCc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)cc1 ZINC000102710869 557365323 /nfs/dbraw/zinc/36/53/23/557365323.db2.gz COTMGOYWNGRTMR-AYWGPLOBSA-N 0 0 437.536 4.413 50 30 IIEARN COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102703172 557366065 /nfs/dbraw/zinc/36/60/65/557366065.db2.gz GICPOCHFAORKRY-MOBKVPTQSA-N 0 0 448.475 4.405 50 30 IIEARN COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102703169 557366080 /nfs/dbraw/zinc/36/60/80/557366080.db2.gz GICPOCHFAORKRY-HOGKFDNTSA-N 0 0 448.475 4.405 50 30 IIEARN CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 ZINC000102705951 557366576 /nfs/dbraw/zinc/36/65/76/557366576.db2.gz OOQMKVFATKBOCP-AYWGPLOBSA-N 0 0 428.488 4.492 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000100209143 557367524 /nfs/dbraw/zinc/36/75/24/557367524.db2.gz BJDDSGBDVXQNHH-LFIBNONCSA-N 0 0 441.421 4.047 50 30 IIEARN Cc1c(Cl)cccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCCCC2)C1=O ZINC000102784877 557387874 /nfs/dbraw/zinc/38/78/74/557387874.db2.gz UDDHMAXQUJOVPO-QQTULTPQSA-N 0 0 441.988 4.129 50 30 IIEARN COc1ccc([C@@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCOCC2)cc1 ZINC000023995117 557390122 /nfs/dbraw/zinc/39/01/22/557390122.db2.gz LXECIZZAEPWPDB-AREMUKBSSA-N 0 0 441.531 4.037 50 30 IIEARN COc1ccc(/N=C2/[C@H](N3CCN(C)CC3)C3(CCCCC3)C(=O)N2c2ccccc2)cc1 ZINC000033435855 557398210 /nfs/dbraw/zinc/39/82/10/557398210.db2.gz GNLIYPIBROTKPV-ZUSYLBMNSA-N 0 0 446.595 4.339 50 30 IIEARN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 ZINC000100439947 557403387 /nfs/dbraw/zinc/40/33/87/557403387.db2.gz WQPWZAHAWXTLGF-LFVOPCPISA-N 0 0 435.277 4.470 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102878995 557407519 /nfs/dbraw/zinc/40/75/19/557407519.db2.gz GPGARVZLKAFHHX-LFVOPCPISA-N 0 0 436.489 4.100 50 30 IIEARN O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000102885827 557409302 /nfs/dbraw/zinc/40/93/02/557409302.db2.gz XAQMSBZBCBDDOU-SBXHHDGASA-N 0 0 441.483 4.122 50 30 IIEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O ZINC000103312991 557433823 /nfs/dbraw/zinc/43/38/23/557433823.db2.gz TXJKOXGENNSCNP-LDADJPATSA-N 0 0 441.505 4.261 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000104128733 557451103 /nfs/dbraw/zinc/45/11/03/557451103.db2.gz WUMHETUVXCHIHB-MRJHHRETSA-N 0 0 432.407 4.356 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000104130677 557451148 /nfs/dbraw/zinc/45/11/48/557451148.db2.gz VVORCNUQDVOYEZ-HOGKFDNTSA-N 0 0 433.435 4.469 50 30 IIEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(C)c(F)c1 ZINC000045940038 557548647 /nfs/dbraw/zinc/54/86/47/557548647.db2.gz XBXJIOJNANOQLA-UHFFFAOYSA-N 0 0 426.879 4.398 50 30 IIEARN C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003002704 557677473 /nfs/dbraw/zinc/67/74/73/557677473.db2.gz ADPMTNSFBAUNKN-UHFFFAOYSA-N 0 0 447.771 4.140 50 30 IIEARN C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N ZINC000024983113 557805583 /nfs/dbraw/zinc/80/55/83/557805583.db2.gz USNCPGSLFQQVGA-IERDGZPVSA-N 0 0 444.516 4.498 50 30 IIEARN C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(=O)Nc1sccc1C#N ZINC000024983097 557805605 /nfs/dbraw/zinc/80/56/05/557805605.db2.gz USNCPGSLFQQVGA-IIBYNOLFSA-N 0 0 444.516 4.498 50 30 IIEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccs1 ZINC000239159610 557842900 /nfs/dbraw/zinc/84/29/00/557842900.db2.gz MLNCGZXBMOIYRV-LZHZSBQWSA-N 0 0 443.565 4.237 50 30 IIEARN COC(=O)[C@@H](C)Sc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O ZINC000000688123 562919014 /nfs/dbraw/zinc/91/90/14/562919014.db2.gz SUDNUVGPYUUPLH-CYBMUJFWSA-N 0 0 430.485 4.494 50 30 IIEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)Cn3nnc(-c4ccccc4F)n3)sc2C1 ZINC000001431292 562921910 /nfs/dbraw/zinc/92/19/10/562921910.db2.gz KLWIRKNOBAHZKY-ZDUSSCGKSA-N 0 0 438.532 4.202 50 30 IIEARN C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F ZINC000001485935 562922232 /nfs/dbraw/zinc/92/22/32/562922232.db2.gz DDFOUSQFMYRUQK-RCDICMHDSA-N 0 0 437.475 4.243 50 30 fda IIEARN COc1ccc(Cn2c(CCC(=O)Nc3ccc(CC#N)cc3)nc3cccnc32)cc1 ZINC000004057267 562941355 /nfs/dbraw/zinc/94/13/55/562941355.db2.gz DCCOTQBSMQHMLU-UHFFFAOYSA-N 0 0 425.492 4.126 50 30 IIEARN COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C#N)c2)[C@H]1c1cccs1 ZINC000009432717 562970758 /nfs/dbraw/zinc/97/07/58/562970758.db2.gz FCLNHYCSTYMTCP-FCHUYYIVSA-N 0 0 431.517 4.186 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803559 568621576 /nfs/dbraw/zinc/62/15/76/568621576.db2.gz AMPRPJXXVSZOCH-JBCNATCCSA-N 0 0 434.448 4.017 50 30 IIEARN Cc1c(/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001061594 568655876 /nfs/dbraw/zinc/65/58/76/568655876.db2.gz FOANBTZSWPPOJF-ZVHZXABRSA-N 0 0 448.508 4.028 50 30 IIEARN C=CCN1CCN(C(=O)c2csc(-c3ccc(OCc4cccc(F)c4)cc3)n2)CC1 ZINC000034717194 568732860 /nfs/dbraw/zinc/73/28/60/568732860.db2.gz VUVDFAFKLRSMFS-UHFFFAOYSA-N 0 0 437.540 4.472 50 30 IIEARN O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 ZINC000263640150 568737432 /nfs/dbraw/zinc/73/74/32/568737432.db2.gz ZEYVDXLQZVWIAP-UWVGGRQHSA-N 0 0 429.304 4.457 50 30 IIEARN N#Cc1ccc(CN2CCCN(c3cccc(NC(=O)COc4ccccc4)c3)C2=O)cc1 ZINC000034735457 568737564 /nfs/dbraw/zinc/73/75/64/568737564.db2.gz RLHCRCFUPDUDHS-UHFFFAOYSA-N 0 0 440.503 4.408 50 30 IIEARN Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc12 ZINC000003235638 568743308 /nfs/dbraw/zinc/74/33/08/568743308.db2.gz AEGJRZHHHFFUQV-UHFFFAOYSA-N 0 0 444.516 4.499 50 30 IIEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 ZINC000003462540 568749858 /nfs/dbraw/zinc/74/98/58/568749858.db2.gz MDMRACBRNSUTMB-UHFFFAOYSA-N 0 0 449.532 4.279 50 30 IIEARN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OCc1ccccc1 ZINC000003662663 568753927 /nfs/dbraw/zinc/75/39/27/568753927.db2.gz BOZOGPIOQNHLII-KGENOOAVSA-N 0 0 436.533 4.499 50 30 IIEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2)C4=O)cc(OC)c1O ZINC000263585351 568759146 /nfs/dbraw/zinc/75/91/46/568759146.db2.gz HRWUCBPYVWTHLA-HQOKVJKCSA-N 0 0 444.439 4.467 50 30 biogenic IIEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000016731080 568792522 /nfs/dbraw/zinc/79/25/22/568792522.db2.gz JIOKVSIHJQUOGP-OAQYLSRUSA-N 0 0 447.422 4.216 50 30 IIEARN C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccco2)nc1C ZINC000003643566 568803464 /nfs/dbraw/zinc/80/34/64/568803464.db2.gz JSUXDTGKBDHPHC-QGZVFWFLSA-N 0 0 448.456 4.244 50 30 IIEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1cccc(F)c1 ZINC000100951269 568803768 /nfs/dbraw/zinc/80/37/68/568803768.db2.gz IFNALJUZBPOANW-QGZVFWFLSA-N 0 0 429.517 4.362 50 30 IIEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c2c1=O ZINC000008431699 568813152 /nfs/dbraw/zinc/81/31/52/568813152.db2.gz FUWRTORUVMLHNO-UHFFFAOYSA-N 0 0 443.638 4.438 50 30 IIEARN C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccc(Cl)cc1 ZINC000008636997 568815330 /nfs/dbraw/zinc/81/53/30/568815330.db2.gz XEJXYUUTTPDNBS-UHFFFAOYSA-N 0 0 427.917 4.225 50 30 IIEARN C=C(Br)Cn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000008871383 568816692 /nfs/dbraw/zinc/81/66/92/568816692.db2.gz YYPNEYVSHQMWEZ-OAHLLOKOSA-N 0 0 426.314 4.474 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(OC)cc1 ZINC000009260546 568818262 /nfs/dbraw/zinc/81/82/62/568818262.db2.gz KNGXKUQLPHHGMQ-UHFFFAOYSA-N 0 0 439.497 4.087 50 30 IIEARN C=CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccccc1 ZINC000009449048 568818811 /nfs/dbraw/zinc/81/88/11/568818811.db2.gz ALQSMZGXEIACCD-UHFFFAOYSA-N 0 0 437.550 4.480 50 30 IIEARN C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000013774020 568824097 /nfs/dbraw/zinc/82/40/97/568824097.db2.gz MKULYBRWXCBZOC-AQTBWJFISA-N 0 0 448.573 4.002 50 30 IIEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cc(Cl)ccc1OC ZINC000013567041 568824133 /nfs/dbraw/zinc/82/41/33/568824133.db2.gz HJJQWVJUYSIBGK-UHFFFAOYSA-N 0 0 443.887 4.244 50 30 IIEARN C=CCN(C(=O)/C=C/c1cn(CC)nc1C)c1nc(C(F)(F)F)c(C(=O)OCC)s1 ZINC000013961410 568824580 /nfs/dbraw/zinc/82/45/80/568824580.db2.gz RGEZVUIPCFDFSA-CMDGGOBGSA-N 0 0 442.463 4.096 50 30 IIEARN C=CCn1c(SCC(=O)N(CC)C2CCCCC2)nnc1[C@@H]1COc2ccccc2O1 ZINC000014247854 568825560 /nfs/dbraw/zinc/82/55/60/568825560.db2.gz VBPMMJRPIWWNNP-FQEVSTJZSA-N 0 0 442.585 4.250 50 30 IIEARN C=CCN(C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1nc2c(s1)CCCC2 ZINC000015968890 568828849 /nfs/dbraw/zinc/82/88/49/568828849.db2.gz ZMHSDLDVKBEASU-UHFFFAOYSA-N 0 0 442.562 4.422 50 30 IIEARN C=CCn1c(CSc2nc(C)cc(C)n2)nnc1SCc1ccc(C(=O)OC)cc1 ZINC000000936508 568832625 /nfs/dbraw/zinc/83/26/25/568832625.db2.gz IEJSUISAZMWQAU-UHFFFAOYSA-N 0 0 441.582 4.242 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1Cl ZINC000001049311 568832763 /nfs/dbraw/zinc/83/27/63/568832763.db2.gz ODPPXPCCVXMBOJ-UHFFFAOYSA-N 0 0 428.901 4.244 50 30 IIEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1cccnc1 ZINC000002265700 568834842 /nfs/dbraw/zinc/83/48/42/568834842.db2.gz UBUFYJIECOXNBH-UHFFFAOYSA-N 0 0 444.358 4.328 50 30 IIEARN CCOc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OCc1c(F)cccc1Cl ZINC000006143448 568845582 /nfs/dbraw/zinc/84/55/82/568845582.db2.gz BAQQTQQPQGAJJA-BHGWPJFGSA-N 0 0 430.867 4.295 50 30 IIEARN C=CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)c1 ZINC000015867992 568851490 /nfs/dbraw/zinc/85/14/90/568851490.db2.gz LQBAASOIRGHPIH-FQEVSTJZSA-N 0 0 438.491 4.072 50 30 IIEARN C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 ZINC000024608649 568860619 /nfs/dbraw/zinc/86/06/19/568860619.db2.gz CHVQBTSAVLYUTP-UHFFFAOYSA-N 0 0 448.972 4.085 50 30 IIEARN C=CCn1c(=O)c2c3c(sc2nc1SCCn1c(=O)oc2ccccc21)CCCC3 ZINC000026022630 568862699 /nfs/dbraw/zinc/86/26/99/568862699.db2.gz KUWDZIKNNYQVKP-UHFFFAOYSA-N 0 0 439.562 4.223 50 30 IIEARN C=CCSc1ccccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C ZINC000029785352 568865566 /nfs/dbraw/zinc/86/55/66/568865566.db2.gz BKDGSGFWKPFZCO-XMMPIXPASA-N 0 0 435.549 4.292 50 30 IIEARN COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C\c1ccc2c(c1)OCO2)C3=O ZINC000524729510 568903846 /nfs/dbraw/zinc/90/38/46/568903846.db2.gz WJHURTBTPVQBLL-HSGPEQJXSA-N 0 0 443.411 4.227 50 30 biogenic IIEARN CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc21 ZINC000001897315 568917955 /nfs/dbraw/zinc/91/79/55/568917955.db2.gz OVIIMRSZNZEGEZ-LQKURTRISA-N 0 0 444.539 4.455 50 30 IIEARN Cc1ccc(C(=O)N2CCS[C@@]23c2ccccc2N(Cc2cccc(C#N)c2)C3=O)cc1 ZINC000036166961 568967702 /nfs/dbraw/zinc/96/77/02/568967702.db2.gz HZLQDZUMEUIXMA-AREMUKBSSA-N 0 0 439.540 4.456 50 30 IIEARN CC1CCN(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000065096317 569104133 /nfs/dbraw/zinc/10/41/33/569104133.db2.gz MDBVZZVWIKVCCW-UHFFFAOYSA-N 0 0 441.940 4.237 50 30 IIEARN CCOc1cc2c(cc1CNC(=O)CSc1nc(C)c(C)c(C)c1C#N)O[C@@H](C)C2 ZINC000007097477 569132369 /nfs/dbraw/zinc/13/23/69/569132369.db2.gz WYBTVANWZIFLHK-ZDUSSCGKSA-N 0 0 425.554 4.009 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2cc(OC)cc(OC)c2)C[C@H]1c1cccc(OC)c1OC ZINC000170615240 569146593 /nfs/dbraw/zinc/14/65/93/569146593.db2.gz XHGTYVDXGACGAX-NZQKXSOJSA-N 0 0 440.492 4.040 50 30 IIEARN COc1cc(/C=C/c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc(OC)c1OC ZINC000016768476 569161395 /nfs/dbraw/zinc/16/13/95/569161395.db2.gz SXRBBCXOAOHTER-FNORWQNLSA-N 0 0 435.436 4.083 50 30 IIEARN Cn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1sccc1C#N ZINC000017095595 569172923 /nfs/dbraw/zinc/17/29/23/569172923.db2.gz YYTDFBRNORKZDI-UHFFFAOYSA-N 0 0 427.599 4.238 50 30 IIEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccn1 ZINC000017102694 569173430 /nfs/dbraw/zinc/17/34/30/569173430.db2.gz FMNOBPZTOPAZST-UHFFFAOYSA-N 0 0 438.582 4.293 50 30 IIEARN Cc1cc(C(=O)COC(=O)c2c(C)oc(-n3cccc3)c2C#N)c(C)n1-c1nccs1 ZINC000017187883 569175667 /nfs/dbraw/zinc/17/56/67/569175667.db2.gz PIQMINCJUZPISQ-UHFFFAOYSA-N 0 0 434.477 4.154 50 30 IIEARN Cc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4[C@@H]3c3ccccc3)C2=O)cc1 ZINC000002100224 569179636 /nfs/dbraw/zinc/17/96/36/569179636.db2.gz WWRRANZAOUJFAI-LHWXIHAWSA-N 0 0 448.526 4.195 50 30 biogenic IIEARN Cc1ccccc1/C=N/N1CC(=O)N2[C@H](c3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002103112 569179849 /nfs/dbraw/zinc/17/98/49/569179849.db2.gz MIAOTEVQQSLKQC-GETMPGKLSA-N 0 0 448.526 4.195 50 30 biogenic IIEARN Cc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccccc2)C1=O ZINC000002103115 569179895 /nfs/dbraw/zinc/17/98/95/569179895.db2.gz MIAOTEVQQSLKQC-LHWXIHAWSA-N 0 0 448.526 4.195 50 30 biogenic IIEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc4ccccc34)CC(=O)N21 ZINC000002105209 569180342 /nfs/dbraw/zinc/18/03/42/569180342.db2.gz QBCBUBOVMLQRRL-YJGSSNSBSA-N 0 0 436.515 4.186 50 30 biogenic IIEARN CCOC(=O)[C@@H]1CC(N=Nc2ccccc2)[C@H](C(=O)OCC)CC1N=Nc1ccccc1 ZINC000252619964 569198717 /nfs/dbraw/zinc/19/87/17/569198717.db2.gz LUZLKCUFEJJPFR-WOJBJXKFSA-N 0 0 436.512 4.075 50 30 IIEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(Br)cc1 ZINC000252638444 569208309 /nfs/dbraw/zinc/20/83/09/569208309.db2.gz YCRUCIYJGNZJFZ-MRXNPFEDSA-N 0 0 432.343 4.429 50 30 IIEARN COc1cc(C=Nn2cnc3c(oc4nc(-c5ccccc5)cc(C)c43)c2=O)ccc1O ZINC000252643874 569209467 /nfs/dbraw/zinc/20/94/67/569209467.db2.gz ZYNJNWGJGNGLOB-UHFFFAOYSA-N 0 0 426.432 4.110 50 30 IIEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1Cl ZINC000027528480 569263752 /nfs/dbraw/zinc/26/37/52/569263752.db2.gz UHNLIJCMONTDRX-VUUXHMSQSA-N 0 0 427.887 4.398 50 30 IIEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(OC)cccc1OC ZINC000253425869 569267132 /nfs/dbraw/zinc/26/71/32/569267132.db2.gz FFCNLIKDUFNZCB-UZUQRXQVSA-N 0 0 440.492 4.040 50 30 IIEARN CC[C@@H](C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)cc1 ZINC000002326385 569274341 /nfs/dbraw/zinc/27/43/41/569274341.db2.gz YIDBQQUYKJJXPV-FIKYGGOLSA-N 0 0 435.977 4.487 50 30 IIEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NC3CC3)n2)cc1OC ZINC000000663402 569284962 /nfs/dbraw/zinc/28/49/62/569284962.db2.gz ZBLKOJOTXJFLHK-UHFFFAOYSA-N 0 0 437.443 4.027 50 30 IIEARN COc1ccc(-c2csc3ncnc(NCCCCCc4[nH]nc(N)c4C#N)c23)cc1 ZINC000008826029 569290905 /nfs/dbraw/zinc/29/09/05/569290905.db2.gz AZHYPXXPVYRSQZ-UHFFFAOYSA-N 0 0 433.541 4.369 50 30 IIEARN COc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)cc1 ZINC000013029788 569307384 /nfs/dbraw/zinc/30/73/84/569307384.db2.gz SSDNSMMYLQVGNC-UHFFFAOYSA-N 0 0 448.529 4.058 50 30 IIEARN COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(C)c1 ZINC000019852385 569330395 /nfs/dbraw/zinc/33/03/95/569330395.db2.gz JRJGNPCURAQROY-UHFFFAOYSA-N 0 0 435.534 4.183 50 30 IIEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000020035484 569332602 /nfs/dbraw/zinc/33/26/02/569332602.db2.gz WKTMSUUWGXUFDE-UHFFFAOYSA-N 0 0 427.456 4.484 50 30 IIEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1Cc1ccccc1 ZINC000002625575 569411614 /nfs/dbraw/zinc/41/16/14/569411614.db2.gz BEPHRLFPFYPEAU-AWEZNQCLSA-N 0 0 437.594 4.424 50 30 IIEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccccc3Br)o2)cnn1C ZINC000002797805 569422127 /nfs/dbraw/zinc/42/21/27/569422127.db2.gz WXAIEBFQUPKHET-FOKLQQMPSA-N 0 0 445.317 4.245 50 30 IIEARN N#Cc1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)sc2c1CCCC2 ZINC000003191487 569441503 /nfs/dbraw/zinc/44/15/03/569441503.db2.gz BAMSLZLCPGUUPQ-UHFFFAOYSA-N 0 0 448.525 4.128 50 30 IIEARN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(C#N)cc1 ZINC000003291686 569444417 /nfs/dbraw/zinc/44/44/17/569444417.db2.gz BVGDZGUOLUXKSY-UHFFFAOYSA-N 0 0 434.473 4.259 50 30 IIEARN Cc1ccc(C(=O)OCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000003332891 569446546 /nfs/dbraw/zinc/44/65/46/569446546.db2.gz QAVKOMKWDJHLDD-UHFFFAOYSA-N 0 0 435.358 4.026 50 30 IIEARN C=CCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(Br)cc1 ZINC000003364664 569448089 /nfs/dbraw/zinc/44/80/89/569448089.db2.gz RETULHDUBXAJEJ-LJQANCHMSA-N 0 0 448.390 4.040 50 30 IIEARN N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 ZINC000003377417 569448459 /nfs/dbraw/zinc/44/84/59/569448459.db2.gz PXTIFCCRLFEQJW-UHFFFAOYSA-N 0 0 444.491 4.186 50 30 IIEARN Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)c2ccccc2C)c1 ZINC000003403874 569449859 /nfs/dbraw/zinc/44/98/59/569449859.db2.gz FLHLDWXCMZWBKJ-UHFFFAOYSA-N 0 0 433.533 4.318 50 30 IIEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)sc2C1 ZINC000003621116 569455144 /nfs/dbraw/zinc/45/51/44/569455144.db2.gz KEBQSBBHQQVYRG-HNNXBMFYSA-N 0 0 443.594 4.171 50 30 IIEARN C=CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000004183295 569460734 /nfs/dbraw/zinc/46/07/34/569460734.db2.gz MPUAQCLMCBZOCW-QFIPXVFZSA-N 0 0 427.566 4.204 50 30 IIEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Br)cc1 ZINC000008663934 569469997 /nfs/dbraw/zinc/46/99/97/569469997.db2.gz IFFZGUMIJMPTOI-XAIYEJPOSA-N 0 0 436.306 4.178 50 30 IIEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC ZINC000008837240 569478183 /nfs/dbraw/zinc/47/81/83/569478183.db2.gz ZIGPAAMHBFOVFT-HSZRJFAPSA-N 0 0 444.487 4.267 50 30 IIEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)c(OC)c1OC ZINC000008917957 569486178 /nfs/dbraw/zinc/48/61/78/569486178.db2.gz PIJYCBBQJHTRSN-ODLFYWEKSA-N 0 0 442.464 4.049 50 30 biogenic IIEARN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000008951636 569489955 /nfs/dbraw/zinc/48/99/55/569489955.db2.gz YSISVIIVKBXCOE-YISMEOAQSA-N 0 0 448.953 4.196 50 30 IIEARN COc1ccccc1O[C@@H]1C(=O)N(Cc2ccc(N(C)C)cc2)[C@@H]1c1cccc(C#N)c1 ZINC000040157689 569494333 /nfs/dbraw/zinc/49/43/33/569494333.db2.gz NHFNFBMTFRNHAG-RPBOFIJWSA-N 0 0 427.504 4.164 50 30 IIEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 ZINC000009009000 569496332 /nfs/dbraw/zinc/49/63/32/569496332.db2.gz QXUXGACSTRYEJZ-NRFANRHFSA-N 0 0 432.501 4.486 50 30 IIEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2ccc3c(c2)OCCCO3)c1C#N ZINC000009057937 569499196 /nfs/dbraw/zinc/49/91/96/569499196.db2.gz RPILMFHXKKHMCB-QGZVFWFLSA-N 0 0 441.553 4.048 50 30 IIEARN Cc1ccc2c(c1)C(=O)NC1=C(c3nc(C45CC6CC(CC(C6)C4)C5)cs3)C(=O)CN12 ZINC000009090919 569501208 /nfs/dbraw/zinc/50/12/08/569501208.db2.gz NDXOVMFHSIGWOG-UHFFFAOYSA-N 0 0 431.561 4.421 50 30 IIEARN Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2Cc2ccco2)c1 ZINC000009129531 569505787 /nfs/dbraw/zinc/50/57/87/569505787.db2.gz HFCJGMPUXCHRRG-UHFFFAOYSA-N 0 0 429.505 4.497 50 30 IIEARN C=CCN1c2cc(NS(=O)(=O)c3ccc(CCC)cc3)ccc2OCC(C)(C)C1=O ZINC000009171120 569509404 /nfs/dbraw/zinc/50/94/04/569509404.db2.gz DLMGXWZVIPJRCS-UHFFFAOYSA-N 0 0 428.554 4.378 50 30 IIEARN CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1 ZINC000009222917 569512843 /nfs/dbraw/zinc/51/28/43/569512843.db2.gz OSYHPEKHXREVJJ-SGWCAAJKSA-N 0 0 445.910 4.106 50 30 IIEARN C[C@@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)Nc1ccc(C#N)cc1 ZINC000009255787 569516627 /nfs/dbraw/zinc/51/66/27/569516627.db2.gz PWRJEKUSIAMECT-LLVKDONJSA-N 0 0 428.315 4.225 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009272131 569517878 /nfs/dbraw/zinc/51/78/78/569517878.db2.gz PRANUAYPOZYICI-JOCHJYFZSA-N 0 0 449.459 4.084 50 30 IIEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2Cl)cc1 ZINC000009272516 569517918 /nfs/dbraw/zinc/51/79/18/569517918.db2.gz ZHCRISHGDRFXRQ-OXJNMPFZSA-N 0 0 427.884 4.106 50 30 IIEARN C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(F)cc1 ZINC000009289906 569519659 /nfs/dbraw/zinc/51/96/59/569519659.db2.gz VVMMFUGEDQRXOJ-UHFFFAOYSA-N 0 0 428.489 4.018 50 30 IIEARN O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 ZINC000009453524 569536569 /nfs/dbraw/zinc/53/65/69/569536569.db2.gz QWTGSPXRODIELI-OAQYLSRUSA-N 0 0 433.485 4.298 50 30 IIEARN CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)Nc1sccc1C#N ZINC000009468510 569538646 /nfs/dbraw/zinc/53/86/46/569538646.db2.gz REHCOLVDGJBVGP-UHFFFAOYSA-N 0 0 426.523 4.005 50 30 IIEARN Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc(C3CC3)o2)c1C#N ZINC000009481122 569539416 /nfs/dbraw/zinc/53/94/16/569539416.db2.gz VXOWATPWCRWTAO-UHFFFAOYSA-N 0 0 425.489 4.155 50 30 IIEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000009584189 569549370 /nfs/dbraw/zinc/54/93/70/569549370.db2.gz IMLPPDKKJBSTOD-UHFFFAOYSA-N 0 0 436.518 4.212 50 30 IIEARN CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2C#N)c1 ZINC000009670297 569558301 /nfs/dbraw/zinc/55/83/01/569558301.db2.gz VGEICALKMOGZLZ-UHFFFAOYSA-N 0 0 440.908 4.252 50 30 IIEARN CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n3C)cc2C1 ZINC000010440161 569582194 /nfs/dbraw/zinc/58/21/94/569582194.db2.gz AFVGTNKCOSLVJQ-LHSJRXKWSA-N 0 0 431.631 4.205 50 30 IIEARN