smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(=O)[nH]c(-c2ccccc2)cc1-c1ccc(Cl)c(Cl)c1 ZINC000009318902 201773635 /nfs/dbraw/zinc/77/36/35/201773635.db2.gz JHGNBLHUEHRKFO-UHFFFAOYSA-N 0 1 341.197 4.887 50 30 EJEAMN C/C(CC(C)C)=[NH+]\[N-]c1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000000195151 209477347 /nfs/dbraw/zinc/47/73/47/209477347.db2.gz MFXLZKIOQXMLDL-UDWIEESQSA-N 0 1 341.436 4.750 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CSc2nc(C3CC3)n[nH]2)cc1 ZINC000022417735 212296482 /nfs/dbraw/zinc/29/64/82/212296482.db2.gz INOULJNYNLDXOH-UHFFFAOYSA-N 0 1 332.432 4.513 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CSc2n[nH]c(C3CC3)n2)cc1 ZINC000022417735 212296486 /nfs/dbraw/zinc/29/64/86/212296486.db2.gz INOULJNYNLDXOH-UHFFFAOYSA-N 0 1 332.432 4.513 50 30 EJEAMN Cc1ccc2cc(C=NNc3nc4ccccc4[nH]3)c(Cl)nc2c1 ZINC000005461788 210470371 /nfs/dbraw/zinc/47/03/71/210470371.db2.gz ZKRUMXFCCXBUME-KEBDBYFISA-N 0 1 335.798 4.519 50 30 EJEAMN O=[N+]([O-])c1ccc(CN=Nc2nc3ccccc3c3ccccc32)cc1 ZINC000004794707 210280405 /nfs/dbraw/zinc/28/04/05/210280405.db2.gz ZWLGUDYAJSCZGN-FYJGNVAPSA-N 0 1 342.358 4.742 50 30 EJEAMN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1O ZINC000004775332 210275456 /nfs/dbraw/zinc/27/54/56/210275456.db2.gz PQZKTWBQDPHGOU-NTCAYCPXSA-N 0 1 330.383 4.867 50 30 in-vivo EJEAMN Cc1ccc(-c2csc(N=NCc3ccc(N(C)C)cc3)n2)cc1 ZINC000004980205 525781985 /nfs/dbraw/zinc/78/19/85/525781985.db2.gz UCUIKXYYEKJPII-UDWIEESQSA-N 0 1 336.464 4.631 50 30 EJEAMN N=C(Cc1cccc2ccccc21)NOC(=O)CCC1CCCCC1 ZINC000004845405 526815310 /nfs/dbraw/zinc/81/53/10/526815310.db2.gz PEUKSRFBHBWFHT-UHFFFAOYSA-N 0 1 338.451 4.558 50 30 EJEAMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2c(F)cccc2Cl)cc1 ZINC000005968886 563556248 /nfs/dbraw/zinc/55/62/48/563556248.db2.gz HTRBKRCUQHNRDR-DJKKODMXSA-N 0 1 346.818 4.591 50 30 EJEAMN CCOC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000095896284 563977735 /nfs/dbraw/zinc/97/77/35/563977735.db2.gz OMIYGSQXMPMWIY-DJKKODMXSA-N 0 1 338.190 4.626 50 30 EJEAMN CC(C)(C)C(=O)C=C1Nc2ccccc2NC1=CC(=O)C(C)(C)C ZINC000102882477 564020901 /nfs/dbraw/zinc/02/09/01/564020901.db2.gz HUMLFMNDECZUCY-UKVBVZPVSA-N 0 1 326.440 4.522 50 30 EJEAMN C=CCn1c2ccccc2nc1NCc1cc(Cl)cc(Cl)c1O ZINC000000520280 564020986 /nfs/dbraw/zinc/02/09/86/564020986.db2.gz VCPMKLQPBNJTNG-UHFFFAOYSA-N 0 1 348.233 4.847 50 30 EJEAMN COc1ccc(-n2c(C)cc3c2CCCC3N=Nc2ccccc2)cc1 ZINC000005798772 564052235 /nfs/dbraw/zinc/05/22/35/564052235.db2.gz HFLHYERRPUGZFY-DARPEHSRSA-N 0 1 345.446 4.947 50 30 EJEAMN C=CCn1c(=O)c2c(-c3ccc(C)c(C)c3)csc2[nH]c1=S ZINC000000137356 564074504 /nfs/dbraw/zinc/07/45/04/564074504.db2.gz LBVRQUGGGDMHQQ-UHFFFAOYSA-N 0 1 328.462 4.590 50 30 EJEAMN CCCCCCCCCC[NH2+]CC1=C([O-])C(=O)c2ccccc2C1=O ZINC000100693227 564076310 /nfs/dbraw/zinc/07/63/10/564076310.db2.gz KRQILGIRXLUZLO-UHFFFAOYSA-N 0 1 343.467 4.608 50 30 EJEAMN Fc1ccccc1-c1n[nH]c(=S)n1N=Cc1cccc2ccccc12 ZINC000006231409 564117357 /nfs/dbraw/zinc/11/73/57/564117357.db2.gz GMLQERNXKXYWEL-CIAFOILYSA-N 0 1 348.406 4.782 50 30 EJEAMN CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c1 ZINC000032502236 564161551 /nfs/dbraw/zinc/16/15/51/564161551.db2.gz ISLYZFZXNCMVOP-YRNVUSSQSA-N 0 1 337.419 4.544 50 30 EJEAMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C)cc1 ZINC000004739375 210265440 /nfs/dbraw/zinc/26/54/40/210265440.db2.gz IGUIOSAHSWBTMI-FYJGNVAPSA-N 0 1 348.406 4.757 50 30 EJEAMN FC(F)(F)c1cc(Cl)c(N=NCc2ccccn2)c(Cl)c1 ZINC000066088690 215008445 /nfs/dbraw/zinc/00/84/45/215008445.db2.gz NFSCCGVTVFTSLG-IFRROFPPSA-N 0 1 334.128 4.853 50 30 EJEAMN N#Cc1c(=O)[nH]c2c(c1-c1ccccc1)CCC/C2=C\c1ccccc1 ZINC000036463201 213099641 /nfs/dbraw/zinc/09/96/41/213099641.db2.gz QRJJMZUSBXBRDK-NBVRZTHBSA-N 0 1 338.410 4.790 50 30 EJEAMN COc1ccc([C@H]2CCCCCN2Cc2cc(C#N)ccc2F)cc1 ZINC000022516432 212303375 /nfs/dbraw/zinc/30/33/75/212303375.db2.gz OYOPOQUEHCSFQU-OAQYLSRUSA-N 0 1 338.426 4.823 50 30 EJEAMN COc1ccc([C@@H]2CCCCCN2Cc2cc(C#N)ccc2F)cc1 ZINC000022516427 212302963 /nfs/dbraw/zinc/30/29/63/212302963.db2.gz OYOPOQUEHCSFQU-NRFANRHFSA-N 0 1 338.426 4.823 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CN2CCCC[C@@H]2c2cccnc2)o1 ZINC000215795836 241147176 /nfs/dbraw/zinc/14/71/76/241147176.db2.gz BMGNAMFSYOCANY-OAQYLSRUSA-N 0 1 343.430 4.940 50 30 EJEAMN CCc1ccc(NC=C2C(=O)Oc3c(C(C)C)ccc(C)c3C2=O)cc1 ZINC000226762981 205153393 /nfs/dbraw/zinc/15/33/93/205153393.db2.gz FOIPDZGDISKIBD-PDGQHHTCSA-N 0 1 349.430 4.779 50 30 EJEAMN C=CCOc1c(Cl)cc(CN(C)[C@@H](C)c2cccnc2)cc1OC ZINC000055074022 258014611 /nfs/dbraw/zinc/01/46/11/258014611.db2.gz YZEPOMHMGJWRNJ-AWEZNQCLSA-N 0 1 346.858 4.501 50 30 EJEAMN C=CCOc1ccccc1CN[C@H](C)c1cnn(-c2ccccc2)c1C ZINC000012708931 519072880 /nfs/dbraw/zinc/07/28/80/519072880.db2.gz ZIJVEEFPDSXWIJ-QGZVFWFLSA-N 0 1 347.462 4.596 50 30 EJEAMN N#C[C@H](C(=O)c1ccc(OC2CCCC2)cc1)c1nc2ccccc2o1 ZINC000041539557 526506685 /nfs/dbraw/zinc/50/66/85/526506685.db2.gz HTSOXJIIBNLGIH-QGZVFWFLSA-N 0 1 346.386 4.639 50 30 EJEAMN N#CC(C(=O)c1ccc(OC2CCCC2)cc1)c1nc2ccccc2o1 ZINC000041539557 526506691 /nfs/dbraw/zinc/50/66/91/526506691.db2.gz HTSOXJIIBNLGIH-QGZVFWFLSA-N 0 1 346.386 4.639 50 30 EJEAMN CSc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001249065 563381210 /nfs/dbraw/zinc/38/12/10/563381210.db2.gz XPAPDICCWRYZLL-GZTJUZNOSA-N 0 1 332.498 4.592 50 30 EJEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1cccc(Cl)c1Cl ZINC000002218938 563427341 /nfs/dbraw/zinc/42/73/41/563427341.db2.gz DASZTWDYUPRZPX-GIJQJNRQSA-N 0 1 349.246 4.797 50 30 EJEAMN CC(C)(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1 ZINC000002341823 563429791 /nfs/dbraw/zinc/42/97/91/563429791.db2.gz JOHXBBCEIMGGIP-DEDYPNTBSA-N 0 1 336.464 4.787 50 30 EJEAMN O=C1c2cc(Cl)cc(Cl)c2O/C1=C\c1ccc(O)c(Cl)c1 ZINC000299738316 563648396 /nfs/dbraw/zinc/64/83/96/563648396.db2.gz UJWMMEFVCNXENZ-PQMHYQBVSA-N 0 1 341.577 4.969 50 30 EJEAMN Cc1c(/C(=N\O)c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 ZINC000012447462 563661102 /nfs/dbraw/zinc/66/11/02/563661102.db2.gz BMFVYUUSIBKZLG-QOCHGBHMSA-N 0 1 347.370 4.691 50 30 EJEAMN Cc1ccc2nc(-c3cc(/N=C\c4ccccc4O)ccc3O)oc2c1 ZINC000000217887 563829450 /nfs/dbraw/zinc/82/94/50/563829450.db2.gz YDLJWMBIYXQQQQ-UUYOSTAYSA-N 0 1 344.370 4.965 50 30 EJEAMN CC(C)(C)C(=O)C=C1Nc2ccccc2NC1=CC(=O)C(C)(C)C ZINC000004638866 563951391 /nfs/dbraw/zinc/95/13/91/563951391.db2.gz HUMLFMNDECZUCY-NFLUSIDLSA-N 0 1 326.440 4.522 50 30 EJEAMN C#Cc1cccc(/N=C/c2cc(Cl)cc(Br)c2O)c1 ZINC000095626606 563977575 /nfs/dbraw/zinc/97/75/75/563977575.db2.gz OABJBZPYRGPIPZ-GIJQJNRQSA-N 0 1 334.600 4.540 50 30 EJEAMN Cc1scc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)c1C ZINC000180741529 564013557 /nfs/dbraw/zinc/01/35/57/564013557.db2.gz JXPGVSNWMPICHB-LLVKDONJSA-N 0 1 345.374 4.600 50 30 EJEAMN Cc1cc(C=[NH+][N-]c2nc3ccccc3s2)c(C)n1-c1ccccc1 ZINC000001859171 564088950 /nfs/dbraw/zinc/08/89/50/564088950.db2.gz RFXUWLMJRNKRDW-FYJGNVAPSA-N 0 1 346.459 4.572 50 30 EJEAMN Cc1cc(C=NNc2nc3ccccc3s2)c(C)n1-c1ccccc1 ZINC000001859171 564088951 /nfs/dbraw/zinc/08/89/51/564088951.db2.gz RFXUWLMJRNKRDW-FYJGNVAPSA-N 0 1 346.459 4.572 50 30 EJEAMN Cc1c(C(=NO)c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 ZINC000252593807 564121068 /nfs/dbraw/zinc/12/10/68/564121068.db2.gz BMFVYUUSIBKZLG-UHFFFAOYSA-N 0 1 347.370 4.691 50 30 EJEAMN O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1O ZINC000004070536 210111413 /nfs/dbraw/zinc/11/14/13/210111413.db2.gz APPUXYDNPBTPBZ-UXBLZVDNSA-N 0 1 346.382 4.603 50 30 aggregator EJEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1c(Cl)cccc1Cl ZINC000002280363 209837118 /nfs/dbraw/zinc/83/71/18/209837118.db2.gz DQUBJMKHLZVONH-GIJQJNRQSA-N 0 1 349.246 4.797 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CN2CCC[C@@H]2c2ccccn2)o1 ZINC000072171436 216062557 /nfs/dbraw/zinc/06/25/57/216062557.db2.gz ONCRFRPEZNYAOU-HXUWFJFHSA-N 0 1 329.403 4.550 50 30 EJEAMN Cc1c(/N=C/c2cc(Cl)cc(Cl)c2O)cccc1[N+](=O)[O-] ZINC000000065944 209396956 /nfs/dbraw/zinc/39/69/56/209396956.db2.gz XHHSESFHHWEXKO-REZTVBANSA-N 0 1 325.151 4.666 50 30 EJEAMN Cc1n[nH]c2c1[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008782192 211006822 /nfs/dbraw/zinc/00/68/22/211006822.db2.gz DEMAAQLFLVAYPH-INIZCTEOSA-N 0 1 341.842 4.572 50 30 EJEAMN C=CCc1ccc(O[C@H](C)c2nc3ccc(F)cc3[nH]2)c(OC)c1 ZINC000021658889 519141083 /nfs/dbraw/zinc/14/10/83/519141083.db2.gz ROSPLSLCFOQUHS-GFCCVEGCSA-N 0 1 326.371 4.579 50 30 biogenic EJEAMN CSc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1 ZINC000001245891 563381291 /nfs/dbraw/zinc/38/12/91/563381291.db2.gz ONTBMGJFNYXNLF-WOJGMQOQSA-N 0 1 340.477 4.520 50 30 EJEAMN CC(C)(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000002326876 563429467 /nfs/dbraw/zinc/42/94/67/563429467.db2.gz CDWCHFHQQWAUSC-DEDYPNTBSA-N 0 1 336.464 4.787 50 30 EJEAMN Cc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1Br ZINC000017072050 563835301 /nfs/dbraw/zinc/83/53/01/563835301.db2.gz YJRUJZKNZCGYBB-RQZCQDPDSA-N 0 1 346.253 4.813 50 30 EJEAMN Cc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1Br ZINC000017072050 563835304 /nfs/dbraw/zinc/83/53/04/563835304.db2.gz YJRUJZKNZCGYBB-RQZCQDPDSA-N 0 1 346.253 4.813 50 30 EJEAMN C(=NNc1nc2ccccc2[nH]1)c1ccccc1OCc1ccccc1 ZINC000012341095 564034311 /nfs/dbraw/zinc/03/43/11/564034311.db2.gz XVYURBUIQDMTTN-UHFFFAOYSA-N 0 1 342.402 4.588 50 30 EJEAMN CCc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000001093836 564054372 /nfs/dbraw/zinc/05/43/72/564054372.db2.gz HRUDDRKNOIQQNN-UHFFFAOYSA-N 0 1 334.806 4.796 50 30 EJEAMN N=C(Nc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000006321464 564084979 /nfs/dbraw/zinc/08/49/79/564084979.db2.gz YVIRBKVHDITBNP-UHFFFAOYSA-N 0 1 332.247 4.761 50 30 EJEAMN Cc1n[nH]c2c1[C@@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004010346 564159994 /nfs/dbraw/zinc/15/99/94/564159994.db2.gz LQYLKYFKOACEGO-MRXNPFEDSA-N 0 1 341.842 4.572 50 30 EJEAMN Cc1cc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)sc1C ZINC000041559350 564174098 /nfs/dbraw/zinc/17/40/98/564174098.db2.gz YTVHKRYTZNPRQG-NSHDSACASA-N 0 1 345.374 4.600 50 30 EJEAMN Cc1cc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)sc1C ZINC000041559350 564174099 /nfs/dbraw/zinc/17/40/99/564174099.db2.gz YTVHKRYTZNPRQG-NSHDSACASA-N 0 1 345.374 4.600 50 30 EJEAMN Cc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)sc1C ZINC000041559348 564174119 /nfs/dbraw/zinc/17/41/19/564174119.db2.gz YTVHKRYTZNPRQG-LLVKDONJSA-N 0 1 345.374 4.600 50 30 EJEAMN Cc1cc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)sc1C ZINC000041559348 564174120 /nfs/dbraw/zinc/17/41/20/564174120.db2.gz YTVHKRYTZNPRQG-LLVKDONJSA-N 0 1 345.374 4.600 50 30 EJEAMN C(=NN=c1[nH]c2ccccc2[nH]1)c1cccc(Oc2ccccc2)c1 ZINC000003902918 210088817 /nfs/dbraw/zinc/08/88/17/210088817.db2.gz GVCOZZLGDAWONE-KGENOOAVSA-N 0 1 328.375 4.801 50 30 EJEAMN CCCc1nc(SCc2ccc(-c3ccccc3C#N)cc2)n[nH]1 ZINC000022417720 212296548 /nfs/dbraw/zinc/29/65/48/212296548.db2.gz RGHQPYOTXDDTMG-UHFFFAOYSA-N 0 1 334.448 4.588 50 30 EJEAMN CCCc1n[nH]c(SCc2ccc(-c3ccccc3C#N)cc2)n1 ZINC000022417720 212296551 /nfs/dbraw/zinc/29/65/51/212296551.db2.gz RGHQPYOTXDDTMG-UHFFFAOYSA-N 0 1 334.448 4.588 50 30 EJEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1Cl ZINC000002304353 563429062 /nfs/dbraw/zinc/42/90/62/563429062.db2.gz HXISZTRXLVJJKN-GIJQJNRQSA-N 0 1 349.246 4.797 50 30 EJEAMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(C(C)C)cc1 ZINC000002360797 563430465 /nfs/dbraw/zinc/43/04/65/563430465.db2.gz AOZYETCXNUBMJK-UDWIEESQSA-N 0 1 336.464 4.922 50 30 EJEAMN Fc1cccc(Cl)c1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000005995932 563556735 /nfs/dbraw/zinc/55/67/35/563556735.db2.gz XIYKJVQQUWZWBR-GIJQJNRQSA-N 0 1 338.839 4.663 50 30 EJEAMN N#Cc1ccc(F)c(CN[C@@H](Cc2ccccc2)c2ccccc2)c1 ZINC000032901353 563786805 /nfs/dbraw/zinc/78/68/05/563786805.db2.gz RSUGHJKOMOHXLA-QFIPXVFZSA-N 0 1 330.406 4.771 50 30 EJEAMN CCC(C)(C)N(CCC#N)Cc1ccc(OCc2ccccn2)cc1 ZINC000097164335 563968476 /nfs/dbraw/zinc/96/84/76/563968476.db2.gz GVBOJVCLQJIADL-UHFFFAOYSA-N 0 1 337.467 4.565 50 30 EJEAMN C[C@@H]1c2cccn2CCN1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198608 563983435 /nfs/dbraw/zinc/98/34/35/563983435.db2.gz VGYOGKUDHINEII-QGZVFWFLSA-N 0 1 327.431 4.604 50 30 EJEAMN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1Nc1ccncc1 ZINC000005265564 564001730 /nfs/dbraw/zinc/00/17/30/564001730.db2.gz QOSUTQWLPQUMRH-UHFFFAOYSA-N 0 1 341.418 4.572 50 30 EJEAMN Cc1n[nH]c2c1[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004010347 210100511 /nfs/dbraw/zinc/10/05/11/210100511.db2.gz LQYLKYFKOACEGO-INIZCTEOSA-N 0 1 341.842 4.572 50 30 EJEAMN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1nc(Cc2ccccc2)no1 ZINC000023541179 212382007 /nfs/dbraw/zinc/38/20/07/212382007.db2.gz WTEZXYOFECJEEB-PMACEKPBSA-N 0 1 349.478 4.702 50 30 EJEAMN CCc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1 ZINC000226759007 242114292 /nfs/dbraw/zinc/11/42/92/242114292.db2.gz XJCWBHDESBUTQV-UHFFFAOYSA-N 0 1 334.806 4.796 50 30 EJEAMN CC1=CC(=C2C=CC(=NC3=NCCCS3)C=C2)Nc2ccccc21 ZINC000009157931 211047198 /nfs/dbraw/zinc/04/71/98/211047198.db2.gz UYIMALZMFBYBKI-UHFFFAOYSA-N 0 1 333.460 4.829 50 30 EJEAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000005100984 210390483 /nfs/dbraw/zinc/39/04/83/210390483.db2.gz RVUCPIAZTRTXHX-JOCHJYFZSA-N 0 1 346.430 4.604 50 30 EJEAMN C=CCc1ccc(O[C@@H](C)c2nc3ccc(F)cc3[nH]2)c(OC)c1 ZINC000021658887 519141587 /nfs/dbraw/zinc/14/15/87/519141587.db2.gz ROSPLSLCFOQUHS-LBPRGKRZSA-N 0 1 326.371 4.579 50 30 biogenic EJEAMN Cc1ccc2nc(NN=Cc3ccc(Cl)c([N+](=O)[O-])c3)sc2c1 ZINC000098086926 563974736 /nfs/dbraw/zinc/97/47/36/563974736.db2.gz FBXDLOUSOSNCAN-IUXPMGMMSA-N 0 1 346.799 4.612 50 30 EJEAMN Cc1sc2ncnc(NN=Cc3c(F)cccc3Cl)c2c1C ZINC000004680301 210246118 /nfs/dbraw/zinc/24/61/18/210246118.db2.gz HKWBPJRWTSWWBY-CGOBSMCZSA-N 0 1 334.807 4.547 50 30 EJEAMN O=c1ccc2cc(/N=C/c3cc(Cl)cc(Cl)c3O)ccc2o1 ZINC000000067072 209398513 /nfs/dbraw/zinc/39/85/13/209398513.db2.gz ANJQOSPWFQMOAJ-UFWORHAWSA-N 0 1 334.158 4.556 50 30 EJEAMN C=CCc1ccc(OCc2nc3ccc(Cl)cc3[nH]2)c(OC)c1 ZINC000016903963 519140509 /nfs/dbraw/zinc/14/05/09/519140509.db2.gz AHYYYWSAVFWXMG-UHFFFAOYSA-N 0 1 328.799 4.532 50 30 biogenic EJEAMN CC(C=Nn1c(=S)[nH]nc1-c1ccc(Cl)cc1)=Cc1ccco1 ZINC000005665513 563544484 /nfs/dbraw/zinc/54/44/84/563544484.db2.gz KZFXDCIAPZVLPN-SLCIPMMZSA-N 0 1 344.827 4.791 50 30 EJEAMN C=CCn1c(=O)c2c(-c3ccc(C)c(C)c3)csc2[nH]c1=S ZINC000239309696 563995774 /nfs/dbraw/zinc/99/57/74/563995774.db2.gz HTRRSCCHVVHJJV-UHFFFAOYSA-N 0 1 328.462 5.003 50 30 EJEAMN C#CC[C@H](NCc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1 ZINC000089261547 564084657 /nfs/dbraw/zinc/08/46/57/564084657.db2.gz KEEZMJHJIOUJGR-IBGZPJMESA-N 0 1 346.386 4.709 50 30 EJEAMN CCCc1nc2c(c3[nH]c4ccccc4c31)C(=NNCC)CC(C)(C)C2 ZINC000012657042 564135466 /nfs/dbraw/zinc/13/54/66/564135466.db2.gz DLHHBRPGCXPKBF-NLRVBDNBSA-N 0 1 348.494 4.955 50 30 biogenic EJEAMN CC(C)C(=O)NC(=NCCc1c[nH]c2ccccc12)Nc1ccccc1 ZINC000066437688 564162410 /nfs/dbraw/zinc/16/24/10/564162410.db2.gz TZBFKXMGBYXSQE-UHFFFAOYSA-N 0 1 348.450 4.600 50 30 EJEAMN COc1ccc2ccccc2c1C=NNc1ccc(C(F)(F)F)cn1 ZINC000004181479 210140991 /nfs/dbraw/zinc/14/09/91/210140991.db2.gz DPYIEHCDLNAACN-FOKLQQMPSA-N 0 1 345.324 4.708 50 30 EJEAMN Brc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000003909458 210091469 /nfs/dbraw/zinc/09/14/69/210091469.db2.gz VLZHSOCUZZULMP-CXUHLZMHSA-N 0 1 332.226 4.505 50 30 EJEAMN COc1cc(CN=Nc2c(Cl)cc(Cl)cc2Cl)ccc1O ZINC000003899951 210087828 /nfs/dbraw/zinc/08/78/28/210087828.db2.gz WPDRIMHRSZBVJH-CNHKJKLMSA-N 0 1 345.613 4.807 50 30 EJEAMN C=CCN(Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035841000 213050699 /nfs/dbraw/zinc/05/06/99/213050699.db2.gz ROFCGXKESDVVLQ-UHFFFAOYSA-N 0 1 334.438 4.864 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CN2CCC[C@H]2c2ccccn2)o1 ZINC000072171437 216062801 /nfs/dbraw/zinc/06/28/01/216062801.db2.gz ONCRFRPEZNYAOU-FQEVSTJZSA-N 0 1 329.403 4.550 50 30 EJEAMN C=CCOc1c(Cl)cc(CN(C)[C@H](C)c2cccnc2)cc1OC ZINC000055074023 258014738 /nfs/dbraw/zinc/01/47/38/258014738.db2.gz YZEPOMHMGJWRNJ-CQSZACIVSA-N 0 1 346.858 4.501 50 30 EJEAMN O/N=C/c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 ZINC000000126853 563236919 /nfs/dbraw/zinc/23/69/19/563236919.db2.gz SQKMBUJATPPSPN-FBCYGCLPSA-N 0 1 332.734 4.713 50 30 EJEAMN FC(F)(F)c1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000001247527 563381238 /nfs/dbraw/zinc/38/12/38/563381238.db2.gz ZXCRDFBUXNDEIX-KEBDBYFISA-N 0 1 348.353 4.509 50 30 EJEAMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(C(C)C)cc2)cc1 ZINC000002341970 563429743 /nfs/dbraw/zinc/42/97/43/563429743.db2.gz YVPIYJSVGQNMID-UDWIEESQSA-N 0 1 336.464 4.922 50 30 EJEAMN Cc1scc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)c1C ZINC000180741550 564013542 /nfs/dbraw/zinc/01/35/42/564013542.db2.gz JXPGVSNWMPICHB-NSHDSACASA-N 0 1 345.374 4.600 50 30 EJEAMN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(C(C)C)cc2)c1 ZINC000006174187 564024680 /nfs/dbraw/zinc/02/46/80/564024680.db2.gz FTYRXHHTLGOXDR-UDWIEESQSA-N 0 1 336.464 4.922 50 30 EJEAMN N#Cc1c(=O)[nH]c(-c2ccc(Cl)c(Cl)c2)cc1-c1ccsc1 ZINC000000814509 564034948 /nfs/dbraw/zinc/03/49/48/564034948.db2.gz RYOLYPLCFNZFFS-UHFFFAOYSA-N 0 1 347.226 4.949 50 30 EJEAMN C#CC[C@@H](NCc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1 ZINC000089261549 564084675 /nfs/dbraw/zinc/08/46/75/564084675.db2.gz KEEZMJHJIOUJGR-LJQANCHMSA-N 0 1 346.386 4.709 50 30 EJEAMN CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(O)c1 ZINC000032502227 564161533 /nfs/dbraw/zinc/16/15/33/564161533.db2.gz JVDNWAQKXIYYHG-KPKJPENVSA-N 0 1 337.419 4.544 50 30 EJEAMN CC(C)(C)c1csc(-c2ccc(C=NNc3ccccn3)cc2)n1 ZINC000004347530 210177895 /nfs/dbraw/zinc/17/78/95/210177895.db2.gz BNMDCHZPXLXNEG-CIAFOILYSA-N 0 1 336.464 4.949 50 30 EJEAMN COc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 ZINC000000058411 209394766 /nfs/dbraw/zinc/39/47/66/209394766.db2.gz PWSUNDKOSOSQMN-CAOOACKPSA-N 0 1 340.604 4.567 50 30 EJEAMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1c(F)cccc1Cl ZINC000005982051 210571876 /nfs/dbraw/zinc/57/18/76/210571876.db2.gz VCGMLGJPQPREAP-DJKKODMXSA-N 0 1 346.818 4.591 50 30 EJEAMN Cc1nc(-c2ccccc2)nc(NN=Cc2cccc(Cl)c2)c1C ZINC000004947145 210335857 /nfs/dbraw/zinc/33/58/57/210335857.db2.gz SIZAZBYFXOKHQX-CIAFOILYSA-N 0 1 336.826 4.860 50 30 EJEAMN O=C(/C=C/c1ccccc1)c1ccc(OCc2ccccc2)cc1O ZINC000004762779 210274346 /nfs/dbraw/zinc/27/43/46/210274346.db2.gz KPEOHUHJHWKEQL-SDNWHVSQSA-N 0 1 330.383 4.867 50 30 EJEAMN CCOc1ccc(CC/N=C\c2ccc(Cl)cc2)cc1OCC ZINC000002536981 258050006 /nfs/dbraw/zinc/05/00/06/258050006.db2.gz HQKBCOCMCFPBNL-STZFKDTASA-N 0 1 331.843 4.799 50 30 EJEAMN C#CCN(Cc1nc(-c2cccc(F)c2F)oc1C)C1CCCCC1 ZINC000020515698 518263365 /nfs/dbraw/zinc/26/33/65/518263365.db2.gz VEFVZPMYNSFONC-UHFFFAOYSA-N 0 1 344.405 4.696 50 30 EJEAMN O=C(C=CSc1nc2cc(Cl)c(F)cc2[nH]1)c1ccccc1 ZINC000000174142 563252330 /nfs/dbraw/zinc/25/23/30/563252330.db2.gz XYGRLYPWQZXAPJ-VOTSOKGWSA-N 0 1 332.787 4.844 50 30 EJEAMN CC(C=Nn1c(=S)[nH]nc1C1CCCCC1)=Cc1ccccc1 ZINC000006780331 563586007 /nfs/dbraw/zinc/58/60/07/563586007.db2.gz DYJLDAJLALHJNM-QQWZAAIYSA-N 0 1 326.469 4.926 50 30 EJEAMN Oc1ccccc1/C=N/c1ccc(-c2nc3ccccc3o2)c(O)c1 ZINC000003118211 564006098 /nfs/dbraw/zinc/00/60/98/564006098.db2.gz NDFCFBQYSTUGFF-CIAFOILYSA-N 0 1 330.343 4.657 50 30 EJEAMN CSc1ccc(C=Nn2c(=S)[nH]nc2-c2cccc(C)c2)cc1 ZINC000006055694 564116392 /nfs/dbraw/zinc/11/63/92/564116392.db2.gz ZVQUNQKJTRRNHD-WOJGMQOQSA-N 0 1 340.477 4.520 50 30 EJEAMN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2cccc3ccccc23)c1 ZINC000006860640 564117482 /nfs/dbraw/zinc/11/74/82/564117482.db2.gz GBBRDAYSUNIHIG-FYJGNVAPSA-N 0 1 344.443 4.952 50 30 EJEAMN CCOc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1OCC ZINC000004545674 210219629 /nfs/dbraw/zinc/21/96/29/210219629.db2.gz QYSSIZPNOXDIDG-XDHOZWIPSA-N 0 1 341.436 4.540 50 30 EJEAMN CCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1OCC ZINC000004545674 210219632 /nfs/dbraw/zinc/21/96/32/210219632.db2.gz QYSSIZPNOXDIDG-XDHOZWIPSA-N 0 1 341.436 4.540 50 30 EJEAMN C/C(=N\O)c1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1 ZINC000100067376 219090207 /nfs/dbraw/zinc/09/02/07/219090207.db2.gz XGTIHTYQJAGVAD-DNTJNYDQSA-N 0 1 330.693 4.744 50 30 EJEAMN COc1ccc2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000004133079 210128057 /nfs/dbraw/zinc/12/80/57/210128057.db2.gz AFCVTJCHRCYTGE-UDWIEESQSA-N 0 1 333.416 4.904 50 30 EJEAMN CC(CC(=O)c1ccccc1)=Nc1c(N)sc2nc(C)cc(C)c21 ZINC000012446537 201848300 /nfs/dbraw/zinc/84/83/00/201848300.db2.gz JFEVWVQUJGKALJ-JLHYYAGUSA-N 0 1 337.448 4.694 50 30 EJEAMN Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)c(O)c1 ZINC000000061788 209395711 /nfs/dbraw/zinc/39/57/11/209395711.db2.gz HEFGKQZJDOSGEV-REZTVBANSA-N 0 1 340.604 4.573 50 30 EJEAMN CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000012412342 211372365 /nfs/dbraw/zinc/37/23/65/211372365.db2.gz UARPDTTYJTUWTI-BKUYFWCQSA-N 0 1 330.391 4.561 50 30 EJEAMN N#CC(C(=O)c1cccc(-n2cccc2)c1)c1nc2ccccc2s1 ZINC000041502648 526509219 /nfs/dbraw/zinc/50/92/19/526509219.db2.gz MEJYTQLRVWTAQJ-MRXNPFEDSA-N 0 1 343.411 4.577 50 30 EJEAMN O=C1c2c(c(Cl)ccc2Cl)O/C1=C\c1ccc(O)c(Cl)c1 ZINC000299738135 563648304 /nfs/dbraw/zinc/64/83/04/563648304.db2.gz ATGIGWPFFATNER-SDQBBNPISA-N 0 1 341.577 4.969 50 30 EJEAMN FC(F)(F)c1cc(C#CCN2CCCCC2)cc(C(F)(F)F)c1 ZINC000000138512 564074500 /nfs/dbraw/zinc/07/45/00/564074500.db2.gz JPRQNOKFFJBDOG-UHFFFAOYSA-N 0 1 335.291 4.562 50 30 EJEAMN Cc1nc2c(c3[nH]c4ccccc4c31)C(=NNC(C)C)CC(C)(C)C2 ZINC000012657156 564135462 /nfs/dbraw/zinc/13/54/62/564135462.db2.gz PSLXJTTUSWCHCD-KOEQRZSOSA-N 0 1 334.467 4.699 50 30 biogenic EJEAMN Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1[N+](=O)[O-] ZINC000004603668 210230587 /nfs/dbraw/zinc/23/05/87/210230587.db2.gz XGMMHGUTSUHNJJ-REZTVBANSA-N 0 1 325.151 4.666 50 30 EJEAMN Cc1n[nH]c(NC2=CC(=O)CC(C)(C)C2)c1-c1ccc(Cl)cc1 ZINC000004386450 210185226 /nfs/dbraw/zinc/18/52/26/210185226.db2.gz TXACQQLOEHDYPV-UHFFFAOYSA-N 0 1 329.831 4.723 50 30 EJEAMN CCOc1ccc(C=NNc2nc3ccccc3s2)c(OCC)c1 ZINC000004350001 210176905 /nfs/dbraw/zinc/17/69/05/210176905.db2.gz VCSJOABMOQOESD-XDHOZWIPSA-N 0 1 341.436 4.540 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CN2CCCC[C@H]2c2cccnc2)o1 ZINC000215795886 241148805 /nfs/dbraw/zinc/14/88/05/241148805.db2.gz BMGNAMFSYOCANY-NRFANRHFSA-N 0 1 343.430 4.940 50 30 EJEAMN CC(=NNc1nc2ccccc2s1)c1ccc(Br)cc1 ZINC000012465898 211390370 /nfs/dbraw/zinc/39/03/70/211390370.db2.gz AXKVCZQAPUDTRE-VCHYOVAHSA-N 0 1 346.253 4.895 50 30 EJEAMN C/C(CC(C)C)=[NH+]/[N-]c1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000012382035 211363240 /nfs/dbraw/zinc/36/32/40/211363240.db2.gz MFXLZKIOQXMLDL-NDENLUEZSA-N 0 1 341.436 4.750 50 30 EJEAMN CC(=[NH+][N-]c1c(F)cccc1F)c1ccc(N2CCCCC2)c(F)c1 ZINC000004183901 518451413 /nfs/dbraw/zinc/45/14/13/518451413.db2.gz CYLQEJGLABHJSE-QRVIBDJDSA-N 0 1 347.384 4.930 50 30 EJEAMN N#C[C@@H](C(=O)c1ccc(OC2CCCC2)cc1)c1nc2ccccc2o1 ZINC000041539552 526492321 /nfs/dbraw/zinc/49/23/21/526492321.db2.gz HTSOXJIIBNLGIH-KRWDZBQOSA-N 0 1 346.386 4.639 50 30 EJEAMN N#CC(C(=O)c1ccc(OC2CCCC2)cc1)c1nc2ccccc2o1 ZINC000041539552 526492327 /nfs/dbraw/zinc/49/23/27/526492327.db2.gz HTSOXJIIBNLGIH-KRWDZBQOSA-N 0 1 346.386 4.639 50 30 EJEAMN CC(C)c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000002700088 563446240 /nfs/dbraw/zinc/44/62/40/563446240.db2.gz JBDLCESJJQMSJI-XDHOZWIPSA-N 0 1 328.485 4.994 50 30 EJEAMN Cc1ccc2nc(Cl)c(C=NNc3nc4ccccc4[nH]3)cc2c1 ZINC000005456859 564004368 /nfs/dbraw/zinc/00/43/68/564004368.db2.gz BWQBBQNREFRABT-KEBDBYFISA-N 0 1 335.798 4.519 50 30 EJEAMN N#Cc1ccc(Oc2nc(-c3ccccc3O)nc3ccccc32)cc1 ZINC000000542307 564022431 /nfs/dbraw/zinc/02/24/31/564022431.db2.gz LWEUKZTZYBJNRH-UHFFFAOYSA-N 0 1 339.354 4.666 50 30 EJEAMN N#Cc1ccc(CN2CCC[C@H]2Cc2ccccc2Cl)c(F)c1 ZINC000084502446 564068323 /nfs/dbraw/zinc/06/83/23/564068323.db2.gz QXIYZPUXBGTLMV-KRWDZBQOSA-N 0 1 328.818 4.558 50 30 EJEAMN N#Cc1ccc(CN2CCC(c3c[nH]c4ccccc43)CC2)c(F)c1 ZINC000012775671 564069333 /nfs/dbraw/zinc/06/93/33/564069333.db2.gz ZBYBLPXUSGGNGC-UHFFFAOYSA-N 0 1 333.410 4.558 50 30 EJEAMN S=c1[nH]nc(-c2cccc(Cl)c2)n1N=Cc1ccc(Cl)cc1 ZINC000006191602 564078682 /nfs/dbraw/zinc/07/86/82/564078682.db2.gz DTMKOKQEUVXMFK-GIJQJNRQSA-N 0 1 349.246 4.797 50 30 EJEAMN CC[C@@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000252623053 564122925 /nfs/dbraw/zinc/12/29/25/564122925.db2.gz OIXZAJTWMCBLDU-LLVKDONJSA-N 0 1 328.368 4.579 50 30 EJEAMN CCc1nc2c(c3[nH]c4ccccc4c31)C(=NN(C)C)CC(C)(C)C2 ZINC000012657461 564135436 /nfs/dbraw/zinc/13/54/36/564135436.db2.gz NJJWWNAZERCYSC-JJIBRWJFSA-N 0 1 334.467 4.517 50 30 biogenic EJEAMN Cc1nc(-c2ccccc2)nc(NN=Cc2ccccc2Cl)c1C ZINC000004595687 210229200 /nfs/dbraw/zinc/22/92/00/210229200.db2.gz SZQGFJBQOIKPJT-CIAFOILYSA-N 0 1 336.826 4.860 50 30 EJEAMN Cc1c(/C(=N/O)c2ccc(C)cc2)oc2ccc3c(C)cc(=O)oc3c12 ZINC000100076862 219090558 /nfs/dbraw/zinc/09/05/58/219090558.db2.gz BMFVYUUSIBKZLG-ZBJSNUHESA-N 0 1 347.370 4.691 50 30 biogenic EJEAMN CCCCCCCCCCC1C(C)=NN(c2nc(C)cc(C)n2)C1=O ZINC000100129974 219091658 /nfs/dbraw/zinc/09/16/58/219091658.db2.gz YONODSMCWURIII-UHFFFAOYSA-N 0 1 344.503 4.976 50 30 EJEAMN C=CCN(Cc1ccc([C@H]2CCCO2)s1)Cc1cccc(OC)c1 ZINC000055036867 258015120 /nfs/dbraw/zinc/01/51/20/258015120.db2.gz WEPPLMMQKYKNLO-LJQANCHMSA-N 0 1 343.492 4.796 50 30 EJEAMN O=[N+]([O-])c1cccc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)c1 ZINC000000223180 563262657 /nfs/dbraw/zinc/26/26/57/563262657.db2.gz QKPPNUDCRXWJOR-FYJGNVAPSA-N 0 1 342.358 4.889 50 30 EJEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc(Cl)c(Cl)c1 ZINC000002325028 563429359 /nfs/dbraw/zinc/42/93/59/563429359.db2.gz VMYHYNNUCUUBRZ-GIJQJNRQSA-N 0 1 349.246 4.797 50 30 EJEAMN CC[C@H](C)c1ccc(O)c(N=Cc2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000252623054 564122905 /nfs/dbraw/zinc/12/29/05/564122905.db2.gz OIXZAJTWMCBLDU-NSHDSACASA-N 0 1 328.368 4.579 50 30 EJEAMN C[N@H+](Cc1ccc(C#N)cc1)Cc1c2c(ccc1[O-])oc1c2CCCC1 ZINC000070038331 564173489 /nfs/dbraw/zinc/17/34/89/564173489.db2.gz PMTWTEZIKFKZMI-UHFFFAOYSA-N 0 1 346.430 4.521 50 30 EJEAMN C[N@@H+](Cc1ccc(C#N)cc1)Cc1c2c(ccc1[O-])oc1c2CCCC1 ZINC000070038331 564173490 /nfs/dbraw/zinc/17/34/90/564173490.db2.gz PMTWTEZIKFKZMI-UHFFFAOYSA-N 0 1 346.430 4.521 50 30 EJEAMN Cc1ccc(C)n1-c1ccc(CN=Nc2ccc(F)cc2F)cc1 ZINC000004363053 210180108 /nfs/dbraw/zinc/18/01/08/210180108.db2.gz WKLHEXSIZBTBEA-WSDLNYQXSA-N 0 1 325.362 4.818 50 30 EJEAMN CC(C)(C)c1ccc(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000012401127 211368174 /nfs/dbraw/zinc/36/81/74/211368174.db2.gz HMBUUJKXZYVAIF-UHFFFAOYSA-N 0 1 328.415 4.878 50 30 EJEAMN CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000005100983 210390140 /nfs/dbraw/zinc/39/01/40/210390140.db2.gz RVUCPIAZTRTXHX-QFIPXVFZSA-N 0 1 346.430 4.604 50 30 EJEAMN CC(=Nn1c(=S)[nH]nc1-c1ccc(C)cc1)c1ccc(Cl)cc1 ZINC000006556817 563571885 /nfs/dbraw/zinc/57/18/85/563571885.db2.gz SHUHVVPCLSOLHK-MTJSOVHGSA-N 0 1 342.855 4.842 50 30 EJEAMN CC(C)(C)C(=O)C=C1Nc2ccccc2NC1=CC(=O)C(C)(C)C ZINC000102882478 564020914 /nfs/dbraw/zinc/02/09/14/564020914.db2.gz HUMLFMNDECZUCY-JOBJLJCHSA-N 0 1 326.440 4.522 50 30 EJEAMN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2c(F)cccc2Cl)c1 ZINC000005981731 564112606 /nfs/dbraw/zinc/11/26/06/564112606.db2.gz XXPUHZCGJTUYQV-DJKKODMXSA-N 0 1 346.818 4.591 50 30 EJEAMN Oc1ccccc1C=Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1 ZINC000252632255 564124091 /nfs/dbraw/zinc/12/40/91/564124091.db2.gz VRUVHVOHRYXTPP-UHFFFAOYSA-N 0 1 340.386 4.595 50 30 EJEAMN Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)c(Cl)c1)O2 ZINC000299738280 564150489 /nfs/dbraw/zinc/15/04/89/564150489.db2.gz QOWNMFAUKDEOHJ-AUWJEWJLSA-N 0 1 335.186 4.932 50 30 EJEAMN COc1cccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)c1O ZINC000003909386 210091807 /nfs/dbraw/zinc/09/18/07/210091807.db2.gz VDJKFRQYPRJKDV-CNHKJKLMSA-N 0 1 345.613 4.807 50 30 EJEAMN Cc1cccc(O)c1/N=C/c1cc(Cl)cc(Br)c1O ZINC000000059994 209394383 /nfs/dbraw/zinc/39/43/83/209394383.db2.gz GEYQWAARPQQBCY-REZTVBANSA-N 0 1 340.604 4.573 50 30 EJEAMN Brc1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000004828703 210290305 /nfs/dbraw/zinc/29/03/05/210290305.db2.gz VCJLQJPSEKWOJU-CXUHLZMHSA-N 0 1 332.226 4.505 50 30 EJEAMN C=CCSC(=Nc1ccccc1)[C@H](C#N)c1nc2ccccc2[nH]1 ZINC000013465515 258056111 /nfs/dbraw/zinc/05/61/11/258056111.db2.gz HZILCQONIALCAS-DSGGYQJVSA-N 0 1 332.432 4.819 50 30 EJEAMN CN(CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000057234729 522416105 /nfs/dbraw/zinc/41/61/05/522416105.db2.gz RZLCKHJLSZXITQ-DEOSSOPVSA-N 0 1 347.502 4.590 50 30 EJEAMN N#Cc1ccc(F)c(CN[C@H](Cc2ccccc2)c2ccccc2)c1 ZINC000032901354 563786947 /nfs/dbraw/zinc/78/69/47/563786947.db2.gz RSUGHJKOMOHXLA-JOCHJYFZSA-N 0 1 330.406 4.771 50 30 EJEAMN N#Cc1c(N=CCC(=O)c2ccc(Cl)cc2)sc2c1CCCC2 ZINC000110028842 563982743 /nfs/dbraw/zinc/98/27/43/563982743.db2.gz CNUYKEKWALNVCC-KTKRTIGZSA-N 0 1 342.851 4.960 50 30 EJEAMN N#Cc1ccccc1-c1ccc(CN2CCc3sccc3C2)cc1 ZINC000014856217 564024987 /nfs/dbraw/zinc/02/49/87/564024987.db2.gz VNRWELKFKYKGQO-UHFFFAOYSA-N 0 1 330.456 4.845 50 30 EJEAMN CC(C)c1ccc(-c2cc(-c3ccccc3O)[nH]c(=O)c2C#N)cc1 ZINC000044604845 564027038 /nfs/dbraw/zinc/02/70/38/564027038.db2.gz SUGKWPIGJRTMIZ-UHFFFAOYSA-N 0 1 330.387 4.822 50 30 EJEAMN N#Cc1c(=O)[nH]c(-c2ccccc2Cl)cc1-c1ccc(Cl)cc1 ZINC000001403375 564065075 /nfs/dbraw/zinc/06/50/75/564065075.db2.gz JBMKOQRAPTUCOW-UHFFFAOYSA-N 0 1 341.197 4.887 50 30 EJEAMN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccncc1 ZINC000001423814 564074703 /nfs/dbraw/zinc/07/47/03/564074703.db2.gz BMTLKCFSIGOQAA-UHFFFAOYSA-N 0 1 339.402 4.535 50 30 EJEAMN N#CC(C(=O)c1cccc(-n2cccc2)c1)c1nc2ccccc2s1 ZINC000041502644 564173967 /nfs/dbraw/zinc/17/39/67/564173967.db2.gz MEJYTQLRVWTAQJ-INIZCTEOSA-N 0 1 343.411 4.577 50 30 EJEAMN Cc1n[nH]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008782191 211006933 /nfs/dbraw/zinc/00/69/33/211006933.db2.gz DEMAAQLFLVAYPH-MRXNPFEDSA-N 0 1 341.842 4.572 50 30 EJEAMN Clc1cccc(Cl)c1C=NN=c1[nH]c(-c2ccccc2)cs1 ZINC000004985233 210349956 /nfs/dbraw/zinc/34/99/56/210349956.db2.gz WHRYHHCBPAPNTR-DJKKODMXSA-N 0 1 348.258 4.985 50 30 EJEAMN C=CCOc1ccccc1CN[C@@H](C)c1cnn(-c2ccccc2)c1C ZINC000012708935 519072186 /nfs/dbraw/zinc/07/21/86/519072186.db2.gz ZIJVEEFPDSXWIJ-KRWDZBQOSA-N 0 1 347.462 4.596 50 30 EJEAMN COC(=O)c1sccc1NN=C(C)c1cc2ccccc2s1 ZINC000003909109 522440898 /nfs/dbraw/zinc/44/08/98/522440898.db2.gz GYHOCGPQXWNSPX-YVLHZVERSA-N 0 1 330.434 4.586 50 30 EJEAMN C[C@H]1c2cccn2CCN1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198607 563983442 /nfs/dbraw/zinc/98/34/42/563983442.db2.gz VGYOGKUDHINEII-KRWDZBQOSA-N 0 1 327.431 4.604 50 30 EJEAMN c1csc(CN=C2C=C(NCc3cccs3)c3ccccc32)c1 ZINC000100470223 563992559 /nfs/dbraw/zinc/99/25/59/563992559.db2.gz QXJSPJGHPVBPON-XUTLUUPISA-N 0 1 336.485 4.943 50 30 EJEAMN Cc1ccc(-c2n[nH]cc2N=Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000100136262 219092103 /nfs/dbraw/zinc/09/21/03/219092103.db2.gz UWSTYGOSISPKLF-RCCKNPSSSA-N 0 1 331.206 4.558 50 30 EJEAMN FC(F)(F)Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000003909581 210090927 /nfs/dbraw/zinc/09/09/27/210090927.db2.gz JXWJYJKUWAENPN-DJKKODMXSA-N 0 1 337.326 4.641 50 30 EJEAMN Cc1cccc(O)c1/N=C/c1cc(Br)cc(Cl)c1O ZINC000000061815 209396158 /nfs/dbraw/zinc/39/61/58/209396158.db2.gz XJWAFJUWTDDRAD-REZTVBANSA-N 0 1 340.604 4.573 50 30 EJEAMN C=CCOc1ccc(CNCc2ccccc2Cl)cc1OCC ZINC000002860780 564036034 /nfs/dbraw/zinc/03/60/34/564036034.db2.gz PSTZDFKKZLDUFO-UHFFFAOYSA-N 0 1 331.843 4.593 50 30 EJEAMN CCSc1cc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)c(C)o1 ZINC000001421378 564066652 /nfs/dbraw/zinc/06/66/52/564066652.db2.gz CECCLQJZURDEHP-UHFFFAOYSA-N 0 1 342.445 4.656 50 30 EJEAMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc3ccccc23)cc1 ZINC000002212352 564122891 /nfs/dbraw/zinc/12/28/91/564122891.db2.gz RWWQOJRWGIGIIM-FYJGNVAPSA-N 0 1 344.443 4.952 50 30 EJEAMN N#Cc1ccc(CN2CCC[C@@H]2Cc2ccccc2Cl)c(F)c1 ZINC000064249491 564134006 /nfs/dbraw/zinc/13/40/06/564134006.db2.gz QXIYZPUXBGTLMV-QGZVFWFLSA-N 0 1 328.818 4.558 50 30 EJEAMN CCNN=C1CC(C)(C)Cc2nc(CC)c3c4ccccc4[nH]c3c21 ZINC000012653071 564135420 /nfs/dbraw/zinc/13/54/20/564135420.db2.gz MQMWYMSKSPEMMK-KOEQRZSOSA-N 0 1 334.467 4.565 50 30 biogenic EJEAMN N#Cc1c(=O)[nH]c(-c2ccc(C(F)(F)F)cc2)cc1C(F)(F)Cl ZINC000004002946 564159977 /nfs/dbraw/zinc/15/99/77/564159977.db2.gz CVYDXTHTJNBDJO-UHFFFAOYSA-N 0 1 348.658 4.633 50 30 EJEAMN C=CCSC(=Nc1ccccc1)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000004334432 210173001 /nfs/dbraw/zinc/17/30/01/210173001.db2.gz HZILCQONIALCAS-AYAKEVCGSA-N 0 1 332.432 4.819 50 30 EJEAMN C[N@H+](Cc1cccc(C#N)c1)Cc1c2c(ccc1[O-])oc1c2CCCC1 ZINC000069980946 203068667 /nfs/dbraw/zinc/06/86/67/203068667.db2.gz IENVEIKQIMMATE-UHFFFAOYSA-N 0 1 346.430 4.521 50 30 EJEAMN C[N@@H+](Cc1cccc(C#N)c1)Cc1c2c(ccc1[O-])oc1c2CCCC1 ZINC000069980946 203068670 /nfs/dbraw/zinc/06/86/70/203068670.db2.gz IENVEIKQIMMATE-UHFFFAOYSA-N 0 1 346.430 4.521 50 30 EJEAMN C=CCN(CC=C)CCOc1ccc2ccccc2c1Br ZINC000020272690 212115409 /nfs/dbraw/zinc/11/54/09/212115409.db2.gz MKEXBAVHECYDJG-UHFFFAOYSA-N 0 1 346.268 4.655 50 30 EJEAMN C=C(C)CN(CC)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C ZINC000011844076 211255374 /nfs/dbraw/zinc/25/53/74/211255374.db2.gz SCFYAHSTHQKXNT-UHFFFAOYSA-N 0 1 328.456 4.673 50 30 EJEAMN S=c1[nH]nc(-c2ccco2)n1N=Cc1ccc(-c2ccccc2)cc1 ZINC000009329947 211070102 /nfs/dbraw/zinc/07/01/02/211070102.db2.gz XWLWFGPRTNIOLL-DEDYPNTBSA-N 0 1 346.415 4.750 50 30 EJEAMN C=CCN(Cc1ccc([C@@H]2CCCO2)s1)Cc1cccc(OC)c1 ZINC000055036865 258014769 /nfs/dbraw/zinc/01/47/69/258014769.db2.gz WEPPLMMQKYKNLO-IBGZPJMESA-N 0 1 343.492 4.796 50 30 EJEAMN CCCOc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000005738376 520323330 /nfs/dbraw/zinc/32/33/30/520323330.db2.gz BXMXPYVWPKHONE-CPNJWEJPSA-N 0 1 344.484 4.659 50 30 EJEAMN CN(CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000057234728 522416942 /nfs/dbraw/zinc/41/69/42/522416942.db2.gz RZLCKHJLSZXITQ-XMMPIXPASA-N 0 1 347.502 4.590 50 30 EJEAMN Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000587544 563351746 /nfs/dbraw/zinc/35/17/46/563351746.db2.gz ZYQVEESREGPKQQ-REZTVBANSA-N 0 1 325.151 4.666 50 30 EJEAMN FC(F)(F)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000001254387 563381697 /nfs/dbraw/zinc/38/16/97/563381697.db2.gz UAQXKCYELPNUHJ-KEBDBYFISA-N 0 1 348.353 4.509 50 30 EJEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1cccc2ccccc12 ZINC000001261489 563381938 /nfs/dbraw/zinc/38/19/38/563381938.db2.gz DQCVZIVQRVKNNW-DEDYPNTBSA-N 0 1 330.416 4.643 50 30 EJEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc2ccccc2c1 ZINC000006557719 563572427 /nfs/dbraw/zinc/57/24/27/563572427.db2.gz ULGJCZMSOWMYED-DEDYPNTBSA-N 0 1 330.416 4.643 50 30 EJEAMN Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(F)cc1 ZINC000000226604 563988979 /nfs/dbraw/zinc/98/89/79/563988979.db2.gz FITWLNZQKMBRAD-REZTVBANSA-N 0 1 328.568 4.698 50 30 EJEAMN C=CCc1ccccc1OCc1nc2ccc(Br)cc2[nH]1 ZINC000033327166 563974112 /nfs/dbraw/zinc/97/41/12/563974112.db2.gz LDGGRBVTAMMOLU-UHFFFAOYSA-N 0 1 343.224 4.633 50 30 EJEAMN CC(C)(C)c1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1 ZINC000005917352 564056970 /nfs/dbraw/zinc/05/69/70/564056970.db2.gz VWDHKCPKDRNTPG-UHFFFAOYSA-N 0 1 334.444 4.940 50 30 EJEAMN CC(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2F)cc1 ZINC000005690140 564093302 /nfs/dbraw/zinc/09/33/02/564093302.db2.gz MALMYLVUDXYISK-RGVLZGJSSA-N 0 1 340.427 4.752 50 30 EJEAMN