smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc32)c(F)cc1Cl ZINC000013470101 210062930 /nfs/dbraw/zinc/06/29/30/210062930.db2.gz DSQGBGBHURVQJO-UHFFFAOYSA-N 0 0 387.798 4.668 1 30 GJEFRN CC(C)(C)c1cc(Br)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1O ZINC000005293082 204123892 /nfs/dbraw/zinc/12/38/92/204123892.db2.gz USHGIESNMRSEFA-VXLYETTFSA-N 0 0 392.253 4.806 1 30 GJEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000027420090 209177144 /nfs/dbraw/zinc/17/71/44/209177144.db2.gz BQURHGAFNDKKSZ-SXIJULDISA-N 0 0 380.528 4.804 1 30 GJEFRN C[C@]12CC[C@H]3[C@H](CNC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1 ZINC000028759209 204879866 /nfs/dbraw/zinc/87/98/66/204879866.db2.gz NEXQLYFTKBAWDD-ZVCMQJFSSA-N 0 0 392.543 4.540 1 30 GJEFRN C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(OC)cc1OC(C)=O ZINC000045255089 205094095 /nfs/dbraw/zinc/09/40/95/205094095.db2.gz ICKACTXNVIZGKK-JLHYYAGUSA-N 0 0 394.467 4.989 1 30 GJEFRN N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3Cl)n2)cc1 ZINC000040866054 205074359 /nfs/dbraw/zinc/07/43/59/205074359.db2.gz RXRFQUQXHVJOPO-UHFFFAOYSA-N 0 0 388.818 4.668 1 30 GJEFRN O=C1c2c(cc(O)cc2O)O/C1=C\c1c[nH]c2ccc(Oc3ccccc3)cc12 ZINC000049070317 205125328 /nfs/dbraw/zinc/12/53/28/205125328.db2.gz ISOGMFSEWOVRMW-WNFQYIGGSA-N 0 0 385.375 4.988 1 30 GJEFRN Cc1ccc(NC(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)cc1C ZINC000072323791 205324688 /nfs/dbraw/zinc/32/46/88/205324688.db2.gz UKORSHLMUTYFCY-UHFFFAOYSA-N 0 0 380.451 4.825 2 30 GJEFRN N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NCCC3=CCCCC3)cc12 ZINC000072323748 205324721 /nfs/dbraw/zinc/32/47/21/205324721.db2.gz RVUUGHSWWJPBDH-UHFFFAOYSA-N 0 0 384.483 4.577 2 30 GJEFRN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000004066062 205871044 /nfs/dbraw/zinc/87/10/44/205871044.db2.gz RDNJTFRABVFMSX-OAQYLSRUSA-N 0 0 397.471 4.631 1 30 GJEFRN C=CCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000045392493 206194535 /nfs/dbraw/zinc/19/45/35/206194535.db2.gz XIMDLOFBUCPDGS-RGEXLXHISA-N 0 0 387.464 4.762 1 30 GJEFRN CC1=C2CC(C)(C)/C=C\C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)[C@@]1(O)C(F)(F)F ZINC000096928256 211353203 /nfs/dbraw/zinc/35/32/03/211353203.db2.gz FQXFOHJNZDDRQV-RCOYVODZSA-N 0 0 382.422 4.791 1 30 GJEFRN CCCCCCCCCCSc1ncnc2c1ncn2CCOC(C)=O ZINC000095601380 211281662 /nfs/dbraw/zinc/28/16/62/211281662.db2.gz OUGZASQYDNTZLG-UHFFFAOYSA-N 0 0 378.542 4.622 1 30 GJEFRN CCCCCCCCNC(=O)OC[C@@H](COC)OC(=O)CCCCCCC ZINC000095552949 211277003 /nfs/dbraw/zinc/27/70/03/211277003.db2.gz YLIJKRAITGVXRZ-LJQANCHMSA-N 0 0 387.561 4.992 1 30 GJEFRN Cc1ncccc1Oc1ccc(-c2ccn(CC3CC3)c(=O)c2C#N)cc1Cl ZINC000084669959 211172471 /nfs/dbraw/zinc/17/24/71/211172471.db2.gz IJSVOCRHXGMKSQ-UHFFFAOYSA-N 0 0 391.858 4.946 1 30 GJEFRN C[C@H](Sc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32)[C@]1(C)CSCO1 ZINC000071281676 211042677 /nfs/dbraw/zinc/04/26/77/211042677.db2.gz YREXMLYSGAVCFK-MQJDWESPSA-N 0 0 392.505 4.560 1 30 GJEFRN Clc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 ZINC000040847152 210796772 /nfs/dbraw/zinc/79/67/72/210796772.db2.gz MSHZTFHFKPLYRP-UHFFFAOYSA-N 0 0 386.846 4.957 1 30 GJEFRN COc1cc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)cc(OC)c1OC ZINC000071316332 222180687 /nfs/dbraw/zinc/18/06/87/222180687.db2.gz JTBYUJZNBQMGPP-GQCTYLIASA-N 0 0 397.814 4.514 1 30 GJEFRN N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(NC(=O)c2ccccc2)c1 ZINC000028255722 581101102 /nfs/dbraw/zinc/10/11/02/581101102.db2.gz PCEQFKLIONHDSE-UHFFFAOYSA-N 0 0 394.434 4.848 1 30 GJEFRN O=C[C@@H]1NN(c2ccc(F)cc2)[C@H]2[C@H]1CCC[C@@H]2Cc1ccc2ccccc2c1 ZINC000253636412 581101380 /nfs/dbraw/zinc/10/13/80/581101380.db2.gz IMIIJCMZDCPQOD-AKAGGGOCSA-N 0 0 388.486 4.899 1 30 GJEFRN O=C[C@H]1NN(c2ccc(F)cc2)[C@H]2[C@H]1CCC[C@@H]2Cc1ccc2ccccc2c1 ZINC000036177730 581101394 /nfs/dbraw/zinc/10/13/94/581101394.db2.gz IMIIJCMZDCPQOD-HKTJVKLFSA-N 0 0 388.486 4.899 1 30 GJEFRN C#CCC[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@@](O)(Cc4ccccn4)[C@@]3(C)CC[C@@H]21 ZINC000103241435 203756477 /nfs/dbraw/zinc/75/64/77/203756477.db2.gz IOABCZBLGJUPDG-BYYILIDTSA-N 0 0 379.544 4.580 1 30 GJEFRN C=CCc1cc(OC)c2c(c1)[C@@H](OC(C)=O)C[C@H](c1ccc(OC)c(OC)c1)O2 ZINC000001627662 203778981 /nfs/dbraw/zinc/77/89/81/203778981.db2.gz JHMHABZXTWTAND-UXHICEINSA-N 0 0 398.455 4.569 1 30 GJEFRN COc1ccc2sc(-c3cc(OC)cc(OC)c3)c(C#CC(C)(C)O)c2c1 ZINC000036388688 204297170 /nfs/dbraw/zinc/29/71/70/204297170.db2.gz QQJCATCFWVJQKM-UHFFFAOYSA-N 0 0 382.481 4.717 3 30 GJEFRN O=c1c2cc(F)ccc2nc(C#Cc2ccccc2F)n1-c1ccccc1Cl ZINC000013862780 209167029 /nfs/dbraw/zinc/16/70/29/209167029.db2.gz ODKGXSXGPPDAOH-UHFFFAOYSA-N 0 0 392.792 4.717 1 30 GJEFRN COc1ccc([C@H]2CC(=O)C=C(c3cc(Br)ccc3OC)C2)cc1 ZINC000061948799 205183914 /nfs/dbraw/zinc/18/39/14/205183914.db2.gz HQZJTFIOJPVAKI-CQSZACIVSA-N 0 0 387.273 4.996 3 30 GJEFRN Cc1cc(C)cc(NC(=O)c2cnc3c(c2)c(C#N)cn3Cc2ccccc2)c1 ZINC000072323792 205325033 /nfs/dbraw/zinc/32/50/33/205325033.db2.gz YWSTVAOSULTTDQ-UHFFFAOYSA-N 0 0 380.451 4.825 2 30 GJEFRN CCC1=C(C(=O)CCC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1 ZINC000084632210 205398005 /nfs/dbraw/zinc/39/80/05/205398005.db2.gz MUXCHIPGZBYDSA-IBGZPJMESA-N 0 0 376.884 4.603 1 30 GJEFRN C[C@H]1CC(=O)C2=C(C1)NC1=C(C(=O)C[C@H](C)C1)C2c1ccc(C(F)(F)F)cc1 ZINC000103276422 205645259 /nfs/dbraw/zinc/64/52/59/205645259.db2.gz AUASGMUVCMNFTK-VXGBXAGGSA-N 0 0 389.417 4.898 1 30 GJEFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C(=O)c1cccnc1)=C2O ZINC000100060429 211382218 /nfs/dbraw/zinc/38/22/18/211382218.db2.gz MOBPUUUBXAHZBM-OBFMXLEASA-N 0 0 375.468 4.948 1 30 GJEFRN CNC(=O)c1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c3ccccc3c2oc1=O ZINC000073156937 211124393 /nfs/dbraw/zinc/12/43/93/211124393.db2.gz RFYGAIFGVUZRFT-VAWYXSNFSA-N 0 0 397.430 4.510 1 30 GJEFRN CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc2ccc(=O)oc21 ZINC000072181083 211081725 /nfs/dbraw/zinc/08/17/25/211081725.db2.gz YCAXPWXKZOFDDQ-UHFFFAOYSA-N 0 0 389.492 4.606 1 30 GJEFRN CCC(CC)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O ZINC000072119805 211072086 /nfs/dbraw/zinc/07/20/86/211072086.db2.gz XUXGANWIWZLFHB-KRWDZBQOSA-N 0 0 382.426 4.629 1 30 GJEFRN N#Cc1c2nn3c(c2c(-c2ccccc2)cc1C(F)(F)F)NC[C@@H]1CCCO[C@@H]13 ZINC000040866257 210796048 /nfs/dbraw/zinc/79/60/48/210796048.db2.gz GYMJXDPUPLXZJD-RBZFPXEDSA-N 0 0 398.388 4.944 1 30 GJEFRN CSc1ccc(-c2ccccc2[C@@H]2CC[C@@H](F)C[C@@H]2C(=O)NCC#N)cc1 ZINC000028566591 210529107 /nfs/dbraw/zinc/52/91/07/210529107.db2.gz SVGXUGNWPUHTTJ-CZAAIQMYSA-N 0 0 382.504 4.937 1 30 GJEFRN O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1)NO ZINC000049088860 581101828 /nfs/dbraw/zinc/10/18/28/581101828.db2.gz VHBJRVDXDKAVLL-FOCLMDBBSA-N 0 0 397.478 4.855 1 30 GJEFRN Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(Br)c2)n1 ZINC000029125451 209181068 /nfs/dbraw/zinc/18/10/68/209181068.db2.gz LFTZCWPTTSCQRD-UHFFFAOYSA-N 0 0 379.179 4.824 1 30 GJEFRN C=CCNC(=O)[C@H](CCCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 ZINC000028952980 209180802 /nfs/dbraw/zinc/18/08/02/209180802.db2.gz DERCDAREMDBASC-UGKGYDQZSA-N 0 0 393.531 4.536 1 30 GJEFRN C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CN(C1CCCC1)C2 ZINC000028955192 209180185 /nfs/dbraw/zinc/18/01/85/209180185.db2.gz UUWBDBIJAAXIMK-UHFFFAOYSA-N 0 0 391.559 4.958 1 30 GJEFRN C=CCn1c(COc2ccc(NC(=S)Nc3ccccc3)cc2)n[nH]c1=S ZINC000040955970 212041352 /nfs/dbraw/zinc/04/13/52/212041352.db2.gz LAFOKXPVIRCZLA-UHFFFAOYSA-N 0 0 397.529 4.515 1 30 GJEFRN CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O ZINC000027561495 204858487 /nfs/dbraw/zinc/85/84/87/204858487.db2.gz LWBNUJKSEOJUJE-YJMJALOKSA-N 0 0 376.537 4.855 1 30 GJEFRN C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COc1ccon1 ZINC000038140216 205035968 /nfs/dbraw/zinc/03/59/68/205035968.db2.gz CSCZSOHGNMQSJO-CFWKAWRDSA-N 0 0 389.536 4.761 1 30 GJEFRN O=C(NC1=C(c2cccc(Cl)c2)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000040424912 205065101 /nfs/dbraw/zinc/06/51/01/205065101.db2.gz IMQZNKMQJCWUQJ-UHFFFAOYSA-N 0 0 387.822 4.560 1 30 GJEFRN CCCCCCCCCCNC(=O)CN1C(=O)CS[C@H]1c1ccccc1 ZINC000043990183 205085385 /nfs/dbraw/zinc/08/53/85/205085385.db2.gz RPTYMOBHTREKHR-NRFANRHFSA-N 0 0 376.566 4.518 1 30 GJEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cc(Cl)ccc1Cl ZINC000040954973 205075199 /nfs/dbraw/zinc/07/51/99/205075199.db2.gz UTOIPFGRRKFZGW-MLCYQJTMSA-N 0 0 394.298 4.770 1 30 GJEFRN Cc1ccc(/C(=N/O)N2CC[C@@H]3CCCC[C@@H]3C2)c(Oc2cccc(F)c2)n1 ZINC000072181657 205317382 /nfs/dbraw/zinc/31/73/82/205317382.db2.gz ITIYOSMHOZWOGW-HFSATNOVSA-N 0 0 383.467 4.969 1 30 GJEFRN COc1ccc(C(=O)/C=C/c2cc3c(c4ccccc24)OC[C@@H]2CO[C@H]3O2)cc1 ZINC000073198395 205356209 /nfs/dbraw/zinc/35/62/09/205356209.db2.gz VSRVEQOAKXYORF-UFHZIQQQSA-N 0 0 388.419 4.551 1 30 GJEFRN C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000040492446 206192999 /nfs/dbraw/zinc/19/29/99/206192999.db2.gz BQURHGAFNDKKSZ-YVRDLUAPSA-N 0 0 380.528 4.804 1 30 GJEFRN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\Br)C(C)=O)cc1 ZINC000098082708 211378328 /nfs/dbraw/zinc/37/83/28/211378328.db2.gz JEIUEFJKTPXTRJ-UNOMPAQXSA-N 0 0 397.272 4.873 1 30 GJEFRN CCn1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O ZINC000095587822 211281388 /nfs/dbraw/zinc/28/13/88/211281388.db2.gz RFRDXDIKKOODIZ-UHFFFAOYSA-N 0 0 381.888 4.748 1 30 GJEFRN CCOC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)c(Cl)c(Cl)c2)C[C@H]1C ZINC000027321002 210511729 /nfs/dbraw/zinc/51/17/29/210511729.db2.gz QHMLXTDBEBYJGH-CLAHSXSESA-N 0 0 376.667 4.731 1 30 GJEFRN C[C@@H]1CCc2ccccc2N1/C(=N\O)c1ccc(Oc2ccc(F)cc2)nc1 ZINC000072183494 136167503 /nfs/dbraw/zinc/16/75/03/136167503.db2.gz IKERWRZSPHKFRR-AKURBMMKSA-N 0 0 377.419 4.990 1 30 GJEFRN COc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1 ZINC000064564701 222073978 /nfs/dbraw/zinc/07/39/78/222073978.db2.gz PSPGWQBSEPDIST-CJLVFECKSA-N 0 0 392.476 4.522 1 30 GJEFRN CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2[C@H](C)C=C[C@H]2C)cc1C ZINC000072103705 222205962 /nfs/dbraw/zinc/20/59/62/222205962.db2.gz TWAJVXPZTBJBAX-FUIIEWIGSA-N 0 0 383.517 4.997 1 30 GJEFRN N#C[C@H](c1cccs1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073243029 222268946 /nfs/dbraw/zinc/26/89/46/222268946.db2.gz BBQCRJKKPKUNGO-QGZVFWFLSA-N 0 0 391.883 4.815 1 30 GJEFRN N#C[C@@H](c1cccs1)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073243028 222269044 /nfs/dbraw/zinc/26/90/44/222269044.db2.gz BBQCRJKKPKUNGO-KRWDZBQOSA-N 0 0 391.883 4.815 1 30 GJEFRN C=CCc1c(C)nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)nc1C ZINC000040393306 212041209 /nfs/dbraw/zinc/04/12/09/212041209.db2.gz GUVAVZYIURBXFH-KRWDZBQOSA-N 0 0 394.327 4.907 1 30 GJEFRN C=CCNC(=O)[C@@H](CCCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 ZINC000028952982 209179326 /nfs/dbraw/zinc/17/93/26/209179326.db2.gz DERCDAREMDBASC-DENIHFKCSA-N 0 0 393.531 4.536 1 30 GJEFRN CCOC(=O)[C@@](C)(C#N)[C@@H](c1cccc2ccccc21)c1ccccc1[N+](=O)[O-] ZINC000028865523 204882563 /nfs/dbraw/zinc/88/25/63/204882563.db2.gz GKULEOBCQNCLLY-GMAHTHKFSA-N 0 0 388.423 4.973 1 30 GJEFRN Cc1cccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)N(C)C)c4)n3c2)c1 ZINC000061930266 205184411 /nfs/dbraw/zinc/18/44/11/205184411.db2.gz CXIGBATZIXWVIX-UHFFFAOYSA-N 0 0 398.466 4.896 3 30 GJEFRN Cc1cccc2cc(/C=N/NC(=S)Nc3c(F)cccc3F)c(Cl)nc12 ZINC000072109839 205304268 /nfs/dbraw/zinc/30/42/68/205304268.db2.gz AURMAWUNSSAAFA-LSFURLLWSA-N 0 0 390.846 4.795 1 30 GJEFRN COc1cc(/C=C2\CC[C@H](C)/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O ZINC000169346369 205829631 /nfs/dbraw/zinc/82/96/31/205829631.db2.gz LHHLLEZGFGECMJ-VDZFEIJMSA-N 0 0 380.440 4.581 1 30 GJEFRN Fc1cccc(Cl)c1-c1nc(-c2ccc(C#Cc3nccs3)nc2)c[nH]1 ZINC000064560086 206223869 /nfs/dbraw/zinc/22/38/69/206223869.db2.gz NIWGYOONVDJCKM-UHFFFAOYSA-N 0 0 380.835 4.788 1 30 GJEFRN CC(C)N=C1C=C(C2=CC(=NC(C)C)[C@H]3C=CCC=C3C2=O)C(=O)c2ccccc21 ZINC000101303251 211399251 /nfs/dbraw/zinc/39/92/51/211399251.db2.gz YYFKCCQODXRHIY-NYPZTAJJSA-N 0 0 398.506 4.724 1 30 GJEFRN CCCCCCCCCCCCOc1ncnc2c1ncn2CC(=O)OCC ZINC000095601872 211282424 /nfs/dbraw/zinc/28/24/24/211282424.db2.gz QTYQKDKWNJHDOK-UHFFFAOYSA-N 0 0 390.528 4.689 1 30 GJEFRN C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000095579847 211278247 /nfs/dbraw/zinc/27/82/47/211278247.db2.gz NVJOGFOHISBAHG-SSDVNMTOSA-N 0 0 390.827 4.503 1 30 GJEFRN CCN1c2cc(NC(=O)c3ccc(C#N)cc3)ccc2Sc2ccccc2C1=O ZINC000008608097 221046575 /nfs/dbraw/zinc/04/65/75/221046575.db2.gz WPTRODNVDLYTCJ-UHFFFAOYSA-N 0 0 399.475 4.942 1 30 GJEFRN Cc1ccc(/C(=N/O)N2CCCc3ccccc32)c(Oc2cccc(F)c2)n1 ZINC000072101714 222205750 /nfs/dbraw/zinc/20/57/50/222205750.db2.gz GFUJJADENVPYIA-DAFNUICNSA-N 0 0 377.419 4.910 1 30 GJEFRN COc1cccc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c1OC ZINC000073257752 222269015 /nfs/dbraw/zinc/26/90/15/222269015.db2.gz BOOFKQUKAZHORE-DEGBXGGYSA-N 0 0 379.412 4.832 1 30 GJEFRN CO/C(=C\C(=O)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2)c1ccccc1 ZINC000014683766 210122776 /nfs/dbraw/zinc/12/27/76/210122776.db2.gz KLIBVTLWIJEYNK-AQTBWJFISA-N 0 0 380.440 4.758 1 30 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CCCCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1 ZINC000042784615 210803386 /nfs/dbraw/zinc/80/33/86/210803386.db2.gz NKDCMZADFGXLPK-PMACEKPBSA-N 0 0 390.524 4.733 1 30 GJEFRN C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)cc2)c(OCC=C)c1 ZINC000040952856 221934715 /nfs/dbraw/zinc/93/47/15/221934715.db2.gz UCWCZNCTNLWLNG-FMIVXFBMSA-N 0 0 380.440 4.730 1 30 GJEFRN O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066114190 222137952 /nfs/dbraw/zinc/13/79/52/222137952.db2.gz IADFEPNTECAWMP-IBGZPJMESA-N 0 0 392.846 4.601 1 30 GJEFRN CCCC[C@]12Cc3cc(O)ccc3C1=C(I)C(=O)CC2 ZINC000034633760 581094665 /nfs/dbraw/zinc/09/46/65/581094665.db2.gz ZYWZOCDNBFHAAB-KRWDZBQOSA-N 0 0 382.241 4.634 1 30 GJEFRN N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000026978485 581101054 /nfs/dbraw/zinc/10/10/54/581101054.db2.gz DJTWYNIHIMFJRU-UHFFFAOYSA-N 0 0 392.462 4.646 1 30 GJEFRN CC(Nc1cc(C(=O)c2ccccc2)ccc1N)=C1C(=O)CC(C)(C)CC1=O ZINC000015973867 210181556 /nfs/dbraw/zinc/18/15/56/210181556.db2.gz SXRRFTUTJPTKON-AFUMVMLFSA-N 0 0 376.456 4.793 1 30 GJEFRN CCc1cc([C@](C#CC2CC2)(OCc2ccccc2)C(F)(F)F)c(=O)[nH]c1C ZINC000005887536 209231376 /nfs/dbraw/zinc/23/13/76/209231376.db2.gz IJKRFIRPCMPTFM-NRFANRHFSA-N 0 0 389.417 4.634 1 30 GJEFRN CCCN(CCCc1ccc(O)c(OC)c1)C(=S)NCCc1ccccc1 ZINC000013487687 204491185 /nfs/dbraw/zinc/49/11/85/204491185.db2.gz ZMXKMBFMTHPQKF-UHFFFAOYSA-N 0 0 386.561 4.574 1 30 GJEFRN C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 ZINC000013492820 204493493 /nfs/dbraw/zinc/49/34/93/204493493.db2.gz MSLIBSZZLAWHQM-UHFFFAOYSA-N 0 0 393.244 4.737 1 30 GJEFRN CCCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 ZINC000014141028 204525119 /nfs/dbraw/zinc/52/51/19/204525119.db2.gz NKDCMZADFGXLPK-VQTJNVASSA-N 0 0 390.524 4.733 1 30 GJEFRN N#C[C@@H]1[C@@H](C#N)[C@H]2CN(c3ccccc3)N=C(c3ccccc3)[C@@]12c1ccccc1 ZINC000017060813 204604544 /nfs/dbraw/zinc/60/45/44/204604544.db2.gz GNERHPWFZMFBRY-GWZVJQKXSA-N 0 0 388.474 4.758 1 30 GJEFRN CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccc3)cc2C1=O ZINC000036472960 205018307 /nfs/dbraw/zinc/01/83/07/205018307.db2.gz YMMDDMVGFSDVEV-UHFFFAOYSA-N 0 0 384.431 4.827 1 30 GJEFRN C=CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1O ZINC000066101998 209135862 /nfs/dbraw/zinc/13/58/62/209135862.db2.gz ZPDYKIVANWBCSX-BOPFTXTBSA-N 0 0 387.457 4.502 1 30 GJEFRN C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1OC ZINC000045256916 205094139 /nfs/dbraw/zinc/09/41/39/205094139.db2.gz NBRWSVMBARGCOZ-JLHYYAGUSA-N 0 0 394.467 4.989 1 30 GJEFRN CO/N=C(/COc1c(=O)c2ccccc2oc1-c1ccccc1)c1ccccc1 ZINC000040901126 205075867 /nfs/dbraw/zinc/07/58/67/205075867.db2.gz MAHYQGTVUJFLKH-QQTULTPQSA-N 0 0 385.419 4.890 1 30 GJEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl ZINC000040972355 205077396 /nfs/dbraw/zinc/07/73/96/205077396.db2.gz FREUMSVVYXYLQG-DYZYQPBXSA-N 0 0 394.298 4.770 1 30 GJEFRN C/C(=N\NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000049068835 205125898 /nfs/dbraw/zinc/12/58/98/205125898.db2.gz CHRRLUBKNHUJOI-DJKKODMXSA-N 0 0 383.260 4.612 1 30 GJEFRN Cc1ccc(/C(=N/O)N2[C@H](C)C=C[C@H]2C)c(Oc2ccc(F)c(Cl)c2)n1 ZINC000072101516 205303042 /nfs/dbraw/zinc/30/30/42/205303042.db2.gz ORLCBIWUCCGUGX-APVLFMOLSA-N 0 0 375.831 4.759 1 30 GJEFRN CSc1nn(-c2ccccc2)c2ncnc(N=NCc3ccc(Cl)cc3)c12 ZINC000084738696 205398915 /nfs/dbraw/zinc/39/89/15/205398915.db2.gz DXJIVMZODAMUBB-FOKLQQMPSA-N 0 0 394.891 4.637 1 30 GJEFRN N#CCn1c(=O)c(C#N)c(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 ZINC000096935446 205578861 /nfs/dbraw/zinc/57/88/61/205578861.db2.gz REGFZHPZRFYVMO-UHFFFAOYSA-N 0 0 380.234 4.884 1 30 GJEFRN C=CCOc1ccc(N(CC=C)C(=O)c2ccc([N+](=O)[O-])o2)cc1C(F)(F)F ZINC000095594135 206218275 /nfs/dbraw/zinc/21/82/75/206218275.db2.gz GIDVARCEUXLOKP-UHFFFAOYSA-N 0 0 396.321 4.604 1 30 GJEFRN CCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1cccc(Cl)c1Cl ZINC000100853349 211392695 /nfs/dbraw/zinc/39/26/95/211392695.db2.gz CEIDESWPIFXWDV-WIZMWCRPSA-N 0 0 377.231 4.563 1 30 GJEFRN CCCN1C(=O)C(=Cc2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1 ZINC000096910661 211351402 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Cc1ccc(-c2cc(/N=C/N(C)C)n(-c3ccc(Br)cc3)n2)cc1 ZINC000103215939 222491946 /nfs/dbraw/zinc/49/19/46/222491946.db2.gz XCWOMSKJBLESOU-FYJGNVAPSA-N 0 0 383.293 4.832 1 30 GJEFRN CC1CCN(c2cc(-c3ccncc3)ccc2NC(=O)c2ccc(C#N)o2)CC1 ZINC000029047167 581091386 /nfs/dbraw/zinc/09/13/86/581091386.db2.gz CEHZXYMVNFFEAN-UHFFFAOYSA-N 0 0 386.455 4.702 1 30 GJEFRN C[C@H](c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000043123621 581097822 /nfs/dbraw/zinc/09/78/22/581097822.db2.gz GDXYIWWYZWDRDL-CYBMUJFWSA-N 0 0 386.286 4.761 1 30 GJEFRN COc1cc(CCC(=O)/C=C/[C@H](Cc2ccc(O)c(OC)c2)C(C)C)ccc1O ZINC000085597131 291141586 /nfs/dbraw/zinc/14/15/86/291141586.db2.gz KXZOLEIETMBFFB-LHUXKHBRSA-N 0 0 398.499 4.688 1 30 biogenic,in-vitro GJEFRN C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(Cl)cc2s1 ZINC000082156349 212149540 /nfs/dbraw/zinc/14/95/40/212149540.db2.gz BRCGUVCPECBSHY-UHFFFAOYSA-N 0 0 395.962 4.580 1 30 GJEFRN CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/CCCC(=O)OC ZINC000101575077 212117659 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C=C[C@]12CC[C@H](OC(C)=O)CC1=CC[C@H]1[C@@H]3CCC4(OCCO4)[C@@]3(C)CC[C@@H]12 ZINC000061946661 209120327 /nfs/dbraw/zinc/12/03/27/209120327.db2.gz SMPYLEDFYUMXGZ-LLINQDLYSA-N 0 0 386.532 4.790 3 30 GJEFRN O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1 ZINC000029133182 206254886 /nfs/dbraw/zinc/25/48/86/206254886.db2.gz HDNMYVBBUPHVAM-UHFFFAOYSA-N 0 0 384.866 4.692 1 30 GJEFRN C=C(C)n1c2ccccc2n(Cc2nc3cc(C#N)ccc3n2CCC(C)C)c1=O ZINC000028952163 206255543 /nfs/dbraw/zinc/25/55/43/206255543.db2.gz JXWBMANFERVGMP-UHFFFAOYSA-N 0 0 399.498 4.609 1 30 GJEFRN CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C/c2ccncc2)c(C(C)C)c1 ZINC000029317791 207360795 /nfs/dbraw/zinc/36/07/95/207360795.db2.gz ZZSDYMJXRYYQSC-YDZHTSKRSA-N 0 0 387.549 4.764 1 30 GJEFRN C[C@H]1C(c2ccccc2)=CC(=O)c2nc3ccccc3cc2[C@@H]1C(=O)N1CCCC1 ZINC000036381818 207525579 /nfs/dbraw/zinc/52/55/79/207525579.db2.gz YRXKKIBJMIOWMN-BXKMTCNYSA-N 0 0 396.490 4.857 1 30 GJEFRN CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3csc(C#N)c3)cc21 ZINC000040421741 207600002 /nfs/dbraw/zinc/60/00/02/207600002.db2.gz SMNXTWWTMYQOAE-HXUWFJFHSA-N 0 0 380.494 4.971 1 30 GJEFRN CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=N[C@H]2c1ccc(F)cc1Cl ZINC000045350334 207654981 /nfs/dbraw/zinc/65/49/81/207654981.db2.gz YGGJYAAEKBDQPL-IBGZPJMESA-N 0 0 383.854 4.608 1 30 GJEFRN C=CCn1c2ccccc2cc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)c1=O ZINC000084707904 208098641 /nfs/dbraw/zinc/09/86/41/208098641.db2.gz VGQIMVNWJTZGQS-XMMPIXPASA-N 0 0 397.478 4.773 1 30 GJEFRN C[C@H]1C(c2ccccc2)=CC(=O)c2nc3ccccc3cc2[C@H]1C(=O)N1CCCC1 ZINC000102845715 208412904 /nfs/dbraw/zinc/41/29/04/208412904.db2.gz YRXKKIBJMIOWMN-XDHUDOTRSA-N 0 0 396.490 4.857 1 30 GJEFRN CC1=C(C)C(=O)C(=C(/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)C1=O ZINC000043543871 221948114 /nfs/dbraw/zinc/94/81/14/221948114.db2.gz XTUJAXXEEWNZMX-WXUKJITCSA-N 0 0 384.431 4.699 1 30 GJEFRN O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)N=C(Nc1nc3ccccc3o1)N2 ZINC000066114189 222137242 /nfs/dbraw/zinc/13/72/42/222137242.db2.gz IADFEPNTECAWMP-LJQANCHMSA-N 0 0 392.846 4.601 1 30 GJEFRN CC1(C)CC(=O)C2=C(C1)O[C@]1(c3ccsc3)Cc3cc(C#N)ccc3[C@H]2O1 ZINC000066138177 222138930 /nfs/dbraw/zinc/13/89/30/222138930.db2.gz RJLPWWSNKPFKNB-IFMALSPDSA-N 0 0 377.465 4.760 1 30 GJEFRN CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1OC)N[C@H]2c1ccccc1OC ZINC000071318204 222180968 /nfs/dbraw/zinc/18/09/68/222180968.db2.gz QOYVTLQUBPKLTR-MTIDIVMFSA-N 0 0 380.488 4.508 1 30 GJEFRN Ic1ccc(-c2csc(N=NC3CCCC3)n2)cc1 ZINC000084653546 222319383 /nfs/dbraw/zinc/31/93/83/222319383.db2.gz OCEOSUPGLREADU-UHFFFAOYSA-N 0 0 383.258 4.757 1 30 GJEFRN Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3O)c(Cl)c2)c(O)c1 ZINC000001228042 526339136 /nfs/dbraw/zinc/33/91/36/526339136.db2.gz GGUHDZUILPJSRC-CZGKVYIXSA-N 0 0 382.803 4.664 1 30 GJEFRN COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc2c(OC)noc2c(C)c1 ZINC000038147709 581097660 /nfs/dbraw/zinc/09/76/60/581097660.db2.gz MTLYAWILNWERAD-SWNXQHNESA-N 0 0 390.439 4.792 1 30 GJEFRN