smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2coc3c(cc(OC)c4c3C=CC(C)(C)O4)c2=O)cc1 ZINC000000689954 210180087 /nfs/dbraw/zinc/18/00/87/210180087.db2.gz QGVRYCDFFNUEAM-UHFFFAOYSA-N 0 0 364.397 4.661 1 0 FJAFRN COc1ccc(-c2coc3cc4c(c(OC)c3c2=O)C=CC(C)(C)O4)cc1 ZINC000002578057 291084997 /nfs/dbraw/zinc/08/49/97/291084997.db2.gz WRINUBCCCQLTPU-UHFFFAOYSA-N 0 0 364.397 4.661 1 0 biogenic,in-vitro FJAFRN CO[C@@H]1CC(=O)[C@@H]2[C@@H]3C[C@H]4CC[C@@]5(CCC6(CCCC6)C5)[C@]3(C)[C@@]4(C)[C@@]12O ZINC000103575405 291084424 /nfs/dbraw/zinc/08/44/24/291084424.db2.gz ULSKENBXGBZRRW-MYLRXORLSA-N 0 0 372.549 4.991 1 0 biogenic,in-vitro FJAFRN C[C@@](O)(c1nc(-c2cccc3cccnc32)cs1)c1cccc(F)c1 ZINC000061929595 212028707 /nfs/dbraw/zinc/02/87/07/212028707.db2.gz OYYMZSHNEHGJMD-FQEVSTJZSA-N 0 0 350.418 4.753 3 0 FJAFRN Cn1c(=O)c2sc(-c3ccsc3)cc2nc1NCC1CCCCC1 ZINC000061928525 212027884 /nfs/dbraw/zinc/02/78/84/212027884.db2.gz XEQBLLUGQHCLJO-UHFFFAOYSA-N 0 0 359.520 4.716 3 0 FJAFRN COc1cc(Cl)ccc1O[C@]1(C)CCN(Cc2c(F)cccc2F)C1 ZINC000061898672 212026322 /nfs/dbraw/zinc/02/63/22/212026322.db2.gz KDNIVYSLERPAGP-LJQANCHMSA-N 0 0 367.823 4.670 3 0 FJAFRN CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000003781375 204111069 /nfs/dbraw/zinc/11/10/69/204111069.db2.gz MLZFGDUUCSXZHX-NOUBXCAASA-N 0 0 371.565 4.857 1 0 FJAFRN NS(=O)(=O)c1ccc(-c2oc3ccccc3c2-c2ccc(F)cc2)cc1 ZINC000003814574 204111217 /nfs/dbraw/zinc/11/12/17/204111217.db2.gz WVSOERYRTLIVHL-UHFFFAOYSA-N 0 0 367.401 4.553 1 0 FJAFRN Nc1ccc2c(c1)sc1c2ncnc1Nc1cccc(Br)c1 ZINC000003815061 204111391 /nfs/dbraw/zinc/11/13/91/204111391.db2.gz VTCCFNSRHBUEKC-UHFFFAOYSA-N 0 0 371.263 4.933 1 0 FJAFRN Cc1ccnc(N2C(=S)CS[C@@H]2c2c(Cl)cccc2Cl)n1 ZINC000003596811 204108591 /nfs/dbraw/zinc/10/85/91/204108591.db2.gz FYEPGVXDVLFKJX-CYBMUJFWSA-N 0 0 356.303 4.671 1 0 FJAFRN Clc1ccc(/C=c2\nc(-c3ccccc3)n3c4ccccc4nc23)cc1 ZINC000005597110 204217607 /nfs/dbraw/zinc/21/76/07/204217607.db2.gz GMVJFLXAPDWVMF-RGEXLXHISA-N 0 0 355.828 4.751 1 0 FJAFRN COCCCNC(=O)c1ccc2c(c1)N=C(C)c1c(C)ccc(C)c1S2 ZINC000005035938 204187356 /nfs/dbraw/zinc/18/73/56/204187356.db2.gz QWYDYKAMXKPRPH-UHFFFAOYSA-N 0 0 368.502 4.675 1 0 FJAFRN CCCc1cc(=O)oc2c1c1c(c3c2[C@H](O)CC(C)(C)O3)C=CC(C)(C)O1 ZINC000006381574 204246947 /nfs/dbraw/zinc/24/69/47/204246947.db2.gz DXLOSPHNYYRNBG-CQSZACIVSA-N 0 0 370.445 4.524 1 0 FJAFRN COc1cc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)ccc1O ZINC000035458905 204284632 /nfs/dbraw/zinc/28/46/32/204284632.db2.gz YPQNDHHCUQGPFN-YVACJMOASA-N 0 0 358.434 4.503 1 0 FJAFRN COC(=O)c1cc2sccc2n1Cc1nc(-c2ccccc2F)oc1C ZINC000006820478 204275298 /nfs/dbraw/zinc/27/52/98/204275298.db2.gz FFKUSTTWOKXXAR-UHFFFAOYSA-N 0 0 370.405 4.640 1 0 FJAFRN CC(C)(C)c1cc(NC(=O)N[C@@H]2CCc3ccccc32)n(-c2ccccc2)n1 ZINC000013474653 204532421 /nfs/dbraw/zinc/53/24/21/204532421.db2.gz DPSYCGMSLWKDDR-LJQANCHMSA-N 0 0 374.488 4.979 1 0 FJAFRN O=C(Oc1ccc(Cl)cc1)c1cnc([C@H]2COc3ccccc3O2)s1 ZINC000013479520 204533014 /nfs/dbraw/zinc/53/30/14/204533014.db2.gz DEZUIDHEZZZRGB-OAHLLOKOSA-N 0 0 373.817 4.528 1 0 FJAFRN COc1ccc(-c2ncn3c2c(=O)n(C(C)C)c2c(Cl)cccc23)cc1 ZINC000013758867 204551780 /nfs/dbraw/zinc/55/17/80/204551780.db2.gz MTPIJSIMBVBZNN-UHFFFAOYSA-N 0 0 367.836 4.559 1 0 FJAFRN OCc1nc(-c2cccc(-c3ccccc3OC(F)(F)F)c2)cs1 ZINC000058581973 212012693 /nfs/dbraw/zinc/01/26/93/212012693.db2.gz XHLNTWNTNKJBIG-UHFFFAOYSA-N 0 0 351.349 4.868 1 0 FJAFRN COc1ccc(C=C2c3cccc(OC)c3C(=O)c3c(OC)cccc32)cc1 ZINC000058506301 212012341 /nfs/dbraw/zinc/01/23/41/212012341.db2.gz AFQSKECPPGFDCB-UHFFFAOYSA-N 0 0 372.420 4.846 1 0 FJAFRN c1ccc(C2=NO[C@@]3(c4ccccc4)S[C@@H]4CCCC[C@H]4CN23)cc1 ZINC000017216645 204651968 /nfs/dbraw/zinc/65/19/68/204651968.db2.gz HIYZCGIQTOFBHX-DSKINZAPSA-N 0 0 350.487 4.797 1 0 FJAFRN CC(=O)c1cc2c(o1)C[C@@H]1CC[C@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2 ZINC000027419782 204863167 /nfs/dbraw/zinc/86/31/67/204863167.db2.gz SUEPTDAMYWMEOU-LYANZRBVSA-N 0 0 356.506 4.801 1 0 FJAFRN CNc1nc(N(C)C)nc2ccc3c(ccn3Cc3ccc(C(C)C)cc3)c21 ZINC000026183556 204847002 /nfs/dbraw/zinc/84/70/02/204847002.db2.gz WRGIOZQVFSODHP-UHFFFAOYSA-N 0 0 373.504 4.864 1 0 FJAFRN O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1CC1CCCCC1 ZINC000026650356 204853600 /nfs/dbraw/zinc/85/36/00/204853600.db2.gz XQLKBPQQGDRCLA-UHFFFAOYSA-N 0 0 371.484 4.931 1 0 FJAFRN Cc1cc(-c2cc(Cl)cc(C)c2/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)ccc1F ZINC000029483231 204901492 /nfs/dbraw/zinc/90/14/92/204901492.db2.gz VVRWMJVGSUCUFZ-ADDHZHGLSA-N 0 0 374.839 4.843 1 0 FJAFRN CC(C)(C)c1ccc2c(c1)C[C@H](F)[C@@H]2NC(=O)Nc1cccc2n[nH]cc21 ZINC000028965008 204892680 /nfs/dbraw/zinc/89/26/80/204892680.db2.gz GNRVWTIJRDMIID-QFBILLFUSA-N 0 0 366.440 4.617 1 0 FJAFRN CSc1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)N3CCC[C@H]3C2)cc1 ZINC000029413223 204899418 /nfs/dbraw/zinc/89/94/18/204899418.db2.gz FHEKJMWJCZUXGE-HNNXBMFYSA-N 0 0 371.452 4.992 1 0 FJAFRN CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000033983229 204976116 /nfs/dbraw/zinc/97/61/16/204976116.db2.gz QKHCQFQIJKXMOE-UGFIEOPBSA-N 0 0 362.510 4.747 1 0 biogenic,in-vitro FJAFRN C[C@H](c1ccco1)N(C)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc21 ZINC000036382603 205013864 /nfs/dbraw/zinc/01/38/64/205013864.db2.gz KUBMIEGUDQFALO-CQSZACIVSA-N 0 0 373.412 4.816 1 0 FJAFRN Cc1cc(-c2cccs2)cc(C)c1C=Cc1cncc(-c2nn[nH]n2)c1 ZINC000040828489 205081528 /nfs/dbraw/zinc/08/15/28/205081528.db2.gz MEJCTTDSTVUJGB-AATRIKPKSA-N 0 0 359.458 4.777 1 0 FJAFRN COc1ccc2sc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2c1 ZINC000040847178 205082460 /nfs/dbraw/zinc/08/24/60/205082460.db2.gz XTDRLNZXAKAFPG-UHFFFAOYSA-N 0 0 352.337 4.576 1 0 FJAFRN COc1ccc2sc(/C=C3\OC(=O)c4c3cc(C)[nH]c4=S)cc2c1 ZINC000040846662 205083368 /nfs/dbraw/zinc/08/33/68/205083368.db2.gz LPZMODLAXACSTA-ZSOIEALJSA-N 0 0 355.440 4.944 1 0 FJAFRN c1c(-c2nn[nH]n2)sc2cncc(Nc3ccc(-c4ccccc4)cc3)c12 ZINC000040829163 205083513 /nfs/dbraw/zinc/08/35/13/205083513.db2.gz TUPRKLVIDDKQDQ-UHFFFAOYSA-N 0 0 370.441 4.887 1 0 FJAFRN CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cccc2Cl)c1=O ZINC000043067809 205099362 /nfs/dbraw/zinc/09/93/62/205099362.db2.gz SVZHRHXYKGKQRK-CYBMUJFWSA-N 0 0 352.265 4.963 1 0 FJAFRN Nc1ccc2c(c1)CCN2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040566731 205071647 /nfs/dbraw/zinc/07/16/47/205071647.db2.gz AVQYKSDFDIDOJS-UHFFFAOYSA-N 0 0 374.284 4.509 1 0 FJAFRN Nc1ncnc2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)sc21 ZINC000045230981 205119575 /nfs/dbraw/zinc/11/95/75/205119575.db2.gz XVURXSNXKLZHKP-UHFFFAOYSA-N 0 0 361.430 4.585 1 0 FJAFRN Cc1c(Cc2cc(Cl)cc(Cl)c2)c(-c2ccccc2)nn1CCO ZINC000045319981 205120414 /nfs/dbraw/zinc/12/04/14/205120414.db2.gz KPOHEKCMFLHBIW-UHFFFAOYSA-N 0 0 361.272 4.748 1 0 FJAFRN COc1ccc2c(c1)c(-c1ccc(C(C)(C)C)cc1)nc(=O)n2C(C)C ZINC000045371468 205121666 /nfs/dbraw/zinc/12/16/66/205121666.db2.gz JPGLJHNGXAZHEX-UHFFFAOYSA-N 0 0 350.462 4.951 1 0 FJAFRN O=C(Nc1ccccc1-n1cccn1)c1cccc2c3ccccc3[nH]c21 ZINC000045365748 205122257 /nfs/dbraw/zinc/12/22/57/205122257.db2.gz YUVUJESWVOCRJK-UHFFFAOYSA-N 0 0 352.397 4.759 1 0 FJAFRN O[C@@](c1nc(-c2cccc(F)c2)cs1)(c1ccccc1)C(F)(F)F ZINC000061902762 205288104 /nfs/dbraw/zinc/28/81/04/205288104.db2.gz DQAUUVDQVSHQFF-MRXNPFEDSA-N 0 0 353.340 4.747 3 0 FJAFRN Cc1ccc([C@@H](O)c2nc(-c3ccccc3C(F)(F)F)c[nH]2)cc1F ZINC000061902914 205288383 /nfs/dbraw/zinc/28/83/83/205288383.db2.gz FPVCKQQGDHQZQD-MRXNPFEDSA-N 0 0 350.315 4.625 3 0 FJAFRN CC(C)c1ccc(NC(=O)Nc2nc([C@@H](N)c3ccccc3)cs2)cc1 ZINC000061929849 205289449 /nfs/dbraw/zinc/28/94/49/205289449.db2.gz MBOMVNWPERHPRG-SFHVURJKSA-N 0 0 366.490 4.959 3 0 FJAFRN Cc1ccc(NC(=O)[C@]2(C)CCN2Cc2csc3ccccc23)cc1 ZINC000061930166 205289499 /nfs/dbraw/zinc/28/94/99/205289499.db2.gz GXOXFKDMHUCIOS-NRFANRHFSA-N 0 0 350.487 4.813 3 0 FJAFRN O[C@@H](c1nc(-c2ccc(F)c(Cl)c2)cs1)c1ccc(F)c(F)c1 ZINC000061906288 205289575 /nfs/dbraw/zinc/28/95/75/205289575.db2.gz LHFYQPNPJLIUPF-OAHLLOKOSA-N 0 0 355.768 4.963 3 0 FJAFRN COc1ccc(NC(=O)Nc2cc(C(F)(F)F)nc3ccccc32)cc1 ZINC000064380888 205297997 /nfs/dbraw/zinc/29/79/97/205297997.db2.gz IIRMSJMKEDXBLS-UHFFFAOYSA-N 0 0 361.323 4.906 1 0 FJAFRN NC(=O)c1nc(Cl)c(-c2cccc(-c3ccccc3C(F)(F)F)c2)[nH]1 ZINC000058583431 205277585 /nfs/dbraw/zinc/27/75/85/205277585.db2.gz KRAVWZLJFNCUEV-UHFFFAOYSA-N 0 0 365.742 4.515 1 0 FJAFRN Clc1ccccc1CNc1noc(-c2sccc2Br)n1 ZINC000045302277 211812897 /nfs/dbraw/zinc/81/28/97/211812897.db2.gz PRXVKNGAZHJAPY-UHFFFAOYSA-N 0 0 370.659 4.826 1 0 FJAFRN CC1=CC[C@H](C)O[C@]2(C1)c1ccccc1N(Cc1ccc(F)cc1)C2=O ZINC000066167018 205364182 /nfs/dbraw/zinc/36/41/82/205364182.db2.gz FAKXMTLUDHHXRM-KSFYIVLOSA-N 0 0 351.421 4.713 1 0 FJAFRN CC(C)c1ccc(-n2ncc(Cl)c(NCc3ccccc3)c2=O)cc1 ZINC000066166469 205364228 /nfs/dbraw/zinc/36/42/28/205364228.db2.gz BUBKAZGCPPCWCH-UHFFFAOYSA-N 0 0 353.853 4.621 1 0 FJAFRN O=C(c1ccccc1Br)c1nccc2c3ccccc3[nH]c21 ZINC000066066538 205362217 /nfs/dbraw/zinc/36/22/17/205362217.db2.gz BYPDPRDQBHGPRY-UHFFFAOYSA-N 0 0 351.203 4.710 1 0 FJAFRN Clc1cc2n[nH]cc2c(Nc2c3ccncc3oc2-c2ncccn2)c1 ZINC000066079410 205362793 /nfs/dbraw/zinc/36/27/93/205362793.db2.gz QFBXRRPMXXIQQZ-UHFFFAOYSA-N 0 0 362.780 4.558 1 0 FJAFRN COc1cc2ncnc(Nc3nc4c(cccc4Cl)s3)c2cc1OC ZINC000066157038 205363716 /nfs/dbraw/zinc/36/37/16/205363716.db2.gz HXRWBZALEMYXFK-UHFFFAOYSA-N 0 0 372.837 4.654 1 0 FJAFRN CN(C)c1ccc(NC(=O)Nc2ccnc3ccc(C(F)(F)F)cc32)cc1 ZINC000071342015 205427750 /nfs/dbraw/zinc/42/77/50/205427750.db2.gz LTRWROICGSCYBT-UHFFFAOYSA-N 0 0 374.366 4.964 1 0 FJAFRN Cc1c(Cl)cccc1Oc1cccn2c1nnc2C1CCC(=O)CC1 ZINC000072109647 205467659 /nfs/dbraw/zinc/46/76/59/205467659.db2.gz QEBUQUAZGODMJZ-UHFFFAOYSA-N 0 0 355.825 4.710 1 0 FJAFRN CC(C)(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12 ZINC000072111071 205467870 /nfs/dbraw/zinc/46/78/70/205467870.db2.gz OMZGQQKGLKDWKF-UHFFFAOYSA-N 0 0 367.399 4.502 1 0 FJAFRN CSc1ccc(-n2c(=O)c3ccc(F)cc3nc2-c2ccccc2)cc1 ZINC000072108087 205467958 /nfs/dbraw/zinc/46/79/58/205467958.db2.gz NJRSQYFDQZTZJO-UHFFFAOYSA-N 0 0 362.429 4.914 1 0 FJAFRN Fc1cccc(Cl)c1[C@@H]1C[C@H](c2cccc(Cl)c2)Nc2ncnn21 ZINC000072111988 205469835 /nfs/dbraw/zinc/46/98/35/205469835.db2.gz AJCWHKAAYSQCIM-CABCVRRESA-N 0 0 363.223 4.870 1 0 FJAFRN O=c1c(C(=S)Nc2ccccc2)coc2cc(Cl)c(Cl)cc12 ZINC000043016475 211784815 /nfs/dbraw/zinc/78/48/15/211784815.db2.gz YKKAHLRTLRKDFW-UHFFFAOYSA-N 0 0 350.226 4.887 1 0 FJAFRN Cc1noc(C)c1-c1ccc2c(c1)ncc(C(N)=O)c2Nc1cccc(C)c1 ZINC000084633774 205658547 /nfs/dbraw/zinc/65/85/47/205658547.db2.gz DYUMQBCAAHXVFF-UHFFFAOYSA-N 0 0 372.428 4.658 1 0 FJAFRN CC[C@H](C)N(C)C(=O)c1nc2ccccc2c(-c2ccc(Cl)cc2)n1 ZINC000084672513 205658593 /nfs/dbraw/zinc/65/85/93/205658593.db2.gz WFZDCLVGIXNMEP-ZDUSSCGKSA-N 0 0 353.853 4.821 1 0 FJAFRN CCCCCCC(C)(C)c1cc(OC)c(C2(O)CCOCC2)c(OC)c1 ZINC000040429594 211745694 /nfs/dbraw/zinc/74/56/94/211745694.db2.gz WLPPOOUNJPNWKJ-UHFFFAOYSA-N 0 0 364.526 4.950 1 0 FJAFRN Cc1nc(-c2ccccn2)nc(NCCc2ccc(Cl)cc2)c1Cl ZINC000040402646 211744344 /nfs/dbraw/zinc/74/43/44/211744344.db2.gz UQYMOKPWDPKRNN-UHFFFAOYSA-N 0 0 359.260 4.808 1 0 FJAFRN CC(C)(C)c1cccc(OC(=O)N2CCc3c([nH]c4ccc(O)cc43)C2)c1 ZINC000095593353 205791970 /nfs/dbraw/zinc/79/19/70/205791970.db2.gz IFYAMRAHDMRWCG-UHFFFAOYSA-N 0 0 364.445 4.728 1 0 FJAFRN CN(Cc1csc(N)c1C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000096913280 205885720 /nfs/dbraw/zinc/88/57/20/205885720.db2.gz CUUYCUVOKRMBIO-UHFFFAOYSA-N 0 0 374.868 4.990 1 0 FJAFRN COc1ccc2nc3c(cc2c1)C=NNC(=Nc1ccc(Cl)cc1)S3 ZINC000098084404 205935822 /nfs/dbraw/zinc/93/58/22/205935822.db2.gz AAXFPXMORXYEPO-UHFFFAOYSA-N 0 0 368.849 4.805 1 0 FJAFRN C[C@@H](NC(=O)[C@@]1(C(F)(F)F)C[C@](C)(Cl)C1)c1ccc(Cl)cc1 ZINC000103203393 205988928 /nfs/dbraw/zinc/98/89/28/205988928.db2.gz VOSDFABOXMDDFU-FZQKWOKYSA-N 0 0 354.199 4.857 1 0 FJAFRN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cncnc1 ZINC000058666121 581091123 /nfs/dbraw/zinc/09/11/23/581091123.db2.gz XMXLTCQVKKQCBG-AMBWZAQTSA-N 0 0 350.506 4.794 1 0 FJAFRN CCN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@@]4(CCCO4)[C@@]3(C)CC[C@@H]12 ZINC000169310109 206248861 /nfs/dbraw/zinc/24/88/61/206248861.db2.gz CAJALTAVRYNFRC-WNGCJKCESA-N 0 0 359.554 4.789 1 0 FJAFRN c1nn(-c2ccccc2)c2c1CC[C@@H]1c3c(cnn3-c3ccccc3)CC[C@@H]21 ZINC000169324833 206251180 /nfs/dbraw/zinc/25/11/80/206251180.db2.gz JYPFQCIAJSLJJR-SZPZYZBQSA-N 0 0 366.468 4.818 1 0 FJAFRN CC[C@H](c1nc(SC(C)C)[nH]c(=O)c1C)c1c(F)cccc1Cl ZINC000169352224 206253584 /nfs/dbraw/zinc/25/35/84/206253584.db2.gz MSVSJGZEMZIISI-NSHDSACASA-N 0 0 354.878 4.913 1 0 FJAFRN Cc1cc(Cl)nc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)n1 ZINC000033504913 211608494 /nfs/dbraw/zinc/60/84/94/211608494.db2.gz PTZNLQKMDLUTSE-ZDUSSCGKSA-N 0 0 374.680 4.524 1 0 FJAFRN Cc1ccccc1-n1c(/C=C/c2ccccn2)nc2c(Cl)cccc2c1=O ZINC000029479671 211514217 /nfs/dbraw/zinc/51/42/17/211514217.db2.gz QZLRYCZRJNTIGT-OUKQBFOZSA-N 0 0 373.843 4.913 1 0 FJAFRN Cc1c(C[NH2+][C@H]2CCC[C@H](C)[C@H]2C)c(C(=O)[O-])c(C)n1Cc1ccccc1 ZINC000013496393 206302439 /nfs/dbraw/zinc/30/24/39/206302439.db2.gz YTCVOOYFAFINKO-MRUHUIDDSA-N 0 0 368.521 4.766 1 0 FJAFRN CSc1cccc(-n2c(SC)nc3sc4c(c3c2=O)CCCC4)c1 ZINC000028948915 211500892 /nfs/dbraw/zinc/50/08/92/211500892.db2.gz FRAYBFZZYQHOLB-UHFFFAOYSA-N 0 0 374.556 4.770 1 0 FJAFRN Fc1ccc(-c2nn3c(cccc3NC3CCCC3)c2-c2ccnnc2)cc1 ZINC000028890370 211500546 /nfs/dbraw/zinc/50/05/46/211500546.db2.gz OZIYMDFQNGXCOY-UHFFFAOYSA-N 0 0 373.435 4.952 1 0 FJAFRN O[C@](Cn1cccc1)(c1ccc(F)cc1)c1ccc(-c2ccncc2)cc1 ZINC000026849737 211455649 /nfs/dbraw/zinc/45/56/49/211455649.db2.gz LOOXBAFMFWBQIY-QHCPKHFHSA-N 0 0 358.416 4.625 1 0 FJAFRN CCC[C@H](CC)C(=O)O[C@@H]1Cc2ccccc2N(C(N)=O)c2ccccc21 ZINC000026576230 211450779 /nfs/dbraw/zinc/45/07/79/211450779.db2.gz UMCMCYKHVWJOKE-MGPUTAFESA-N 0 0 366.461 4.870 1 0 FJAFRN O=C(c1ccc(Cl)cc1Cl)[C@@](F)(Cn1ccnc1)c1ccccc1 ZINC000026397147 211446320 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ZINC000013757266 211057882 /nfs/dbraw/zinc/05/78/82/211057882.db2.gz VMHDKWINYYKMJC-UHFFFAOYSA-N 0 0 364.422 4.533 1 0 FJAFRN COc1ccccc1-c1nc2c(c(C)c(C)n2[C@H](C)c2ccccc2)c(N)n1 ZINC000013835492 211062086 /nfs/dbraw/zinc/06/20/86/211062086.db2.gz PUMJRFNJSRFSJW-MRXNPFEDSA-N 0 0 372.472 4.915 1 0 FJAFRN Cc1nc2cnccc2n1-c1ccc(C2=Nc3ccccc3C(=O)CC2)cc1 ZINC000013743146 211056067 /nfs/dbraw/zinc/05/60/67/211056067.db2.gz AFKZOHFDFWZUIG-UHFFFAOYSA-N 0 0 366.424 4.768 1 0 FJAFRN c1nc2nc(Nc3ccc4ccccc4c3)nc(NC3CCCCC3)c2[nH]1 ZINC000013648462 211047021 /nfs/dbraw/zinc/04/70/21/211047021.db2.gz ITOOUVYEXCVRSR-UHFFFAOYSA-N 0 0 358.449 4.994 1 0 FJAFRN Cc1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1C ZINC000013612089 211042404 /nfs/dbraw/zinc/04/24/04/211042404.db2.gz VRFNSWZSKMEKCH-UHFFFAOYSA-N 0 0 357.413 4.738 1 0 FJAFRN CCCC(=O)NCCc1c2cc(OCC)ccc2n2c1-c1ccccc1C2 ZINC000013494149 211036553 /nfs/dbraw/zinc/03/65/53/211036553.db2.gz WQPZDBLTIVLBKS-UHFFFAOYSA-N 0 0 362.473 4.528 1 0 FJAFRN Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccccc2)s1 ZINC000013587440 211040371 /nfs/dbraw/zinc/04/03/71/211040371.db2.gz GGCYNGKPFFUEPC-UHFFFAOYSA-N 0 0 371.849 4.610 1 0 FJAFRN COc1ccc(OCc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 ZINC000013557958 211039412 /nfs/dbraw/zinc/03/94/12/211039412.db2.gz PYJNIUNJMBPWIJ-UHFFFAOYSA-N 0 0 363.413 4.535 1 0 FJAFRN CC(=O)O[C@@H](C[C@]1(C)[C@@H](C)CC[C@]23COC(=O)C2=CCC[C@H]31)c1ccoc1 ZINC000005808745 210643147 /nfs/dbraw/zinc/64/31/47/210643147.db2.gz DZAYTXGDCMMRGZ-MGRWKJIOSA-N 0 0 372.461 4.590 1 0 FJAFRN c1ccc2c(c1)c1nnc2SCCSCCCSCCS1 ZINC000006002023 210653504 /nfs/dbraw/zinc/65/35/04/210653504.db2.gz MUJRDKQOTLHNFE-UHFFFAOYSA-N 0 0 354.591 4.684 1 0 FJAFRN CC(C)(C)c1cc(Cc2ccc(S(C)(=O)=O)cc2)c(O)c(C(C)(C)C)c1 ZINC000001618963 210361604 /nfs/dbraw/zinc/36/16/04/210361604.db2.gz GFKMGQYGOLGWQV-UHFFFAOYSA-N 0 0 374.546 4.982 1 0 FJAFRN O=C1C(=Cc2ccccc2)NC(=S)N1C(c1ccccc1)c1ccccc1 ZINC000001017474 210302094 /nfs/dbraw/zinc/30/20/94/210302094.db2.gz 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221343588 /nfs/dbraw/zinc/34/35/88/221343588.db2.gz NGYMECCPFYBFMF-UHFFFAOYSA-N 0 0 362.379 4.529 1 0 FJAFRN C[C@@H](CCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1F ZINC000072114868 221406609 /nfs/dbraw/zinc/40/66/09/221406609.db2.gz XZTLBORGNXPPKY-LBPRGKRZSA-N 0 0 354.347 4.987 1 0 FJAFRN COC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2 ZINC000004238082 132386637 /nfs/dbraw/zinc/38/66/37/132386637.db2.gz WHDVKHSAOXGSQB-UHFFFAOYSA-N 0 0 364.489 4.802 1 0 FJAFRN c1c2ccccc2sc1-c1cccc(N2CCN(c3ccccn3)CC2)n1 ZINC000061926513 136132668 /nfs/dbraw/zinc/13/26/68/136132668.db2.gz PYRDAXQAGWPVLA-UHFFFAOYSA-N 0 0 372.497 4.685 3 0 FJAFRN Cc1ccccc1N1C(=O)[C@@H](c2ccccc2)C[C@H](c2ccccc2)C1=O ZINC000073200250 136149919 /nfs/dbraw/zinc/14/99/19/136149919.db2.gz CHZJGWKLMTVFHR-NHCUHLMSSA-N 0 0 355.437 4.826 1 0 FJAFRN Cc1ccc(N2C(=O)[C@H](c3ccccc3)C[C@@H](c3ccccc3)C2=O)cc1 ZINC000073197065 136149940 /nfs/dbraw/zinc/14/99/40/136149940.db2.gz MZAMWDUMGIEZEU-VXKWHMMOSA-N 0 0 355.437 4.826 1 0 FJAFRN 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YDULDGQYZYQPQS-UHFFFAOYSA-N 0 0 355.825 4.884 1 0 FJAFRN O=c1cc(SCc2coc3ccccc3c2=O)sc2ccccc12 ZINC000096911304 222138548 /nfs/dbraw/zinc/13/85/48/222138548.db2.gz PZXMBSWMHCHTKE-UHFFFAOYSA-N 0 0 352.436 4.660 1 0 FJAFRN O=C(Nc1nc(C(F)(F)F)cs1)c1cccc(Oc2cccnc2)c1 ZINC000096939165 222143722 /nfs/dbraw/zinc/14/37/22/222143722.db2.gz YSMKZZMJWLWAEA-UHFFFAOYSA-N 0 0 365.336 4.602 1 0 FJAFRN CC(C)(C)c1ccc(O)c([C@]2(c3ccc(O)cc3)c3ccccc3NC2=O)c1 ZINC000096937518 222144032 /nfs/dbraw/zinc/14/40/32/222144032.db2.gz DSCWMQWOFNCXSI-DEOSSOPVSA-N 0 0 373.452 4.682 1 0 FJAFRN C[C@H](COC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C ZINC000096935058 222144138 /nfs/dbraw/zinc/14/41/38/222144138.db2.gz IDHUOJJAURWZDB-HKAGCZBPSA-N 0 0 350.886 4.710 1 0 FJAFRN O=C(Nc1c(Cl)cccc1Cl)C1c2nc3ccccc3n2CCC1=O ZINC000100024910 222233049 /nfs/dbraw/zinc/23/30/49/222233049.db2.gz FJOLRXOSWXBPTJ-UHFFFAOYSA-N 0 0 374.227 4.655 1 0 FJAFRN O=C(c1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1)N1CCCCC1 ZINC000103226054 222326625 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CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](C(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921410 222513409 /nfs/dbraw/zinc/51/34/09/222513409.db2.gz UOFFWLNONNOOOK-KAJOVLNSSA-N 0 0 360.538 4.554 1 0 FJAFRN Cn1ccc2cc(-c3ccc4oc(N5Cc6cccnc6C5)nc4c3)ccc21 ZINC000149352359 222548875 /nfs/dbraw/zinc/54/88/75/222548875.db2.gz RQQUAYLTDYDRKG-UHFFFAOYSA-N 0 0 366.424 4.902 1 0 FJAFRN C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cnccn1 ZINC000253635504 581091174 /nfs/dbraw/zinc/09/11/74/581091174.db2.gz QVTBBCPMVZFZTF-XAFQUIJGSA-N 0 0 350.506 4.794 1 0 FJAFRN CCc1nnc2c(C(F)(F)F)c(N3CCC(c4ccccc4)CC3)ccn12 ZINC000095578784 535860481 /nfs/dbraw/zinc/86/04/81/535860481.db2.gz PMHJRMIXYKVQTO-UHFFFAOYSA-N 0 0 374.410 4.695 1 0 FJAFRN CC(=O)O[C@H](C[C@]1(C)[C@H]2CCC=C3C(=O)OC[C@]32CC[C@@H]1C)c1ccoc1 ZINC000015162854 571734122 /nfs/dbraw/zinc/73/41/22/571734122.db2.gz DZAYTXGDCMMRGZ-DZIGDOIQSA-N 0 0 372.461 4.590 1 0 endogenous,in-man FJAFRN CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1 ZINC000015162852 571734177 /nfs/dbraw/zinc/73/41/77/571734177.db2.gz DZAYTXGDCMMRGZ-DDHROXKOSA-N 0 0 372.461 4.590 1 0 endogenous,in-man FJAFRN CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2 ZINC000013838501 571704281 /nfs/dbraw/zinc/70/42/81/571704281.db2.gz RPOYGOULCHMVBB-ADDDGJNWSA-N 0 0 355.478 4.874 3 0 endogenous,in-man FJAFRN Cc1ccc(NC(=O)c2ccoc2)cc1-c1ccc(C(=O)NCC2CC2)cc1 ZINC000040407816 581092900 /nfs/dbraw/zinc/09/29/00/581092900.db2.gz HNOVOESCCUJDRT-UHFFFAOYSA-N 0 0 374.440 4.647 1 0 FJAFRN NC(=O)c1cccc(-c2n[nH]c3cc(Nc4ccccc4Cl)ccc32)c1 ZINC000028528372 581099031 /nfs/dbraw/zinc/09/90/31/581099031.db2.gz OWHSAASMRWOHHO-UHFFFAOYSA-N 0 0 362.820 4.726 1 0 FJAFRN O=C1Nc2ccc(Cl)c3c2[C@@](C(F)(F)F)(C=C(c2ccccc2)O3)N1 ZINC000026249524 581099528 /nfs/dbraw/zinc/09/95/28/581099528.db2.gz KATCODFDTXUMKD-MRXNPFEDSA-N 0 0 366.726 4.666 1 0 FJAFRN Cc1nc(C)c(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)s1 ZINC000000603047 210251682 /nfs/dbraw/zinc/25/16/82/210251682.db2.gz MEZFDQUDLQCVNX-UHFFFAOYSA-N 0 0 350.369 4.979 1 0 in-vivo FJAFRN Cc1c(=O)[nH]c(SC2CCCC2)nc1[C@H](C)c1c(F)cccc1F ZINC000000587582 210250783 /nfs/dbraw/zinc/25/07/83/210250783.db2.gz UBGUQYHIHIWAKK-SNVBAGLBSA-N 0 0 350.434 4.543 1 0 FJAFRN CCCc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000000592948 210225686 /nfs/dbraw/zinc/22/56/86/210225686.db2.gz GZNOOYRMMQBBTO-UHFFFAOYSA-N 0 0 374.893 4.549 1 0 FJAFRN COc1c(C)c(CCCCCCCCCCSC)oc(=O)c1OC ZINC000071316507 210213314 /nfs/dbraw/zinc/21/33/14/210213314.db2.gz KEAOWFVPPJUFOW-UHFFFAOYSA-N 0 0 356.528 4.992 1 0 in-vitro FJAFRN Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@]4(C)C3=O)cc2)c1C ZINC000001177857 219385416 /nfs/dbraw/zinc/38/54/16/219385416.db2.gz YTMFUJMILRNSCU-FSXUSMNQSA-N 0 0 373.452 4.797 1 0 FJAFRN COc1c2ccoc2c(CC=C(C)C)c2[nH]c3c(c(=O)c21)C=CCC3O ZINC000095909933 291084698 /nfs/dbraw/zinc/08/46/98/291084698.db2.gz HWGJCIRYJFWOQH-SJKOYZFVSA-N 0 0 351.402 4.555 1 0 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1 0 FJAFRN Clc1ccc(-c2cn3nc(Cc4noc5ccccc54)sc3n2)cc1 ZINC000043077582 211786365 /nfs/dbraw/zinc/78/63/65/211786365.db2.gz MDTWQLARFBPPCP-UHFFFAOYSA-N 0 0 366.833 4.843 1 0 FJAFRN Cc1nc(-c2ccc(F)cc2)ccc1C(=O)Nc1ccc2cccnc2c1 ZINC000040915711 211763934 /nfs/dbraw/zinc/76/39/34/211763934.db2.gz SPVRNTZJWSWACV-UHFFFAOYSA-N 0 0 357.388 4.997 1 0 FJAFRN CCc1ccc(Oc2ccnc3cc(OC)c(OC)cc32)c(C(C)=O)c1 ZINC000040976661 211766030 /nfs/dbraw/zinc/76/60/30/211766030.db2.gz BCLBZFYZFSFONW-UHFFFAOYSA-N 0 0 351.402 4.809 1 0 FJAFRN Cc1cccc(NC(=S)N2CCC(c3cccc(Br)c3)=N2)c1 ZINC000040918757 211764719 /nfs/dbraw/zinc/76/47/19/211764719.db2.gz PQRRPZIAGOCMTG-UHFFFAOYSA-N 0 0 374.307 4.564 1 0 FJAFRN CC(C)NC(=O)N1CCc2sccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000084671159 205658181 /nfs/dbraw/zinc/65/81/81/205658181.db2.gz JRKVBRANZVWTGC-MRXNPFEDSA-N 0 0 368.424 4.832 1 0 FJAFRN CC(C)Oc1cccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 ZINC000084724015 205659390 /nfs/dbraw/zinc/65/93/90/205659390.db2.gz 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Clc1ccc([C@H](Cc2ccncc2)c2ccc3c(c2)OCCO3)cc1 ZINC000013442080 211033560 /nfs/dbraw/zinc/03/35/60/211033560.db2.gz QYKYNAOKCRIEAU-IBGZPJMESA-N 0 0 351.833 4.881 1 0 FJAFRN CCOc1ccc(NC(=O)C2[C@H]3CC[C@@H]4[C@@H](CC[C@H]23)C4(Cl)Cl)cc1 ZINC000013154139 211026368 /nfs/dbraw/zinc/02/63/68/211026368.db2.gz VSTUIVZSQLCSLN-CAOSSQGBSA-N 0 0 368.304 4.880 1 0 FJAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2Cc1cccc(Cl)c1 ZINC000008016432 210766033 /nfs/dbraw/zinc/76/60/33/210766033.db2.gz WVCLORDYAYMFDB-UHFFFAOYSA-N 0 0 363.848 4.506 1 0 FJAFRN CCC(CC)C(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000002724513 210416559 /nfs/dbraw/zinc/41/65/59/210416559.db2.gz HWLXHYDQCNKICH-HXUWFJFHSA-N 0 0 370.880 4.646 1 0 FJAFRN CCCC[C@]1(CC)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)[C@H]1O ZINC000001890630 210373949 /nfs/dbraw/zinc/37/39/49/210373949.db2.gz UOLPWQTZNSRMCK-YPAWHYETSA-N 0 0 372.530 4.553 1 0 FJAFRN CCOC(=O)c1ccc(Nc2cnc3cc(C(F)(F)F)ccc3n2)cc1 ZINC000001645523 210363267 /nfs/dbraw/zinc/36/32/67/210363267.db2.gz 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CCSc1cc(N2C[C@@H](C)O[C@H](C)C2)nc(-c2ccccc2Cl)n1 ZINC000000631235 521734475 /nfs/dbraw/zinc/73/44/75/521734475.db2.gz RWIWHLCQBPJWNF-CHWSQXEVSA-N 0 0 363.914 4.523 3 0 FJAFRN CC(C)(C)c1ccccc1-c1cccc2c(=O)cc(N3CCOCC3)oc21 ZINC000028565118 535125420 /nfs/dbraw/zinc/12/54/20/535125420.db2.gz FRKBAXLBUGPEEX-UHFFFAOYSA-N 0 0 363.457 4.594 1 0 FJAFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2c1cncnc1 ZINC000003816573 581091189 /nfs/dbraw/zinc/09/11/89/581091189.db2.gz XMXLTCQVKKQCBG-RFOVXIPZSA-N 0 0 350.506 4.794 1 0 FJAFRN COc1cc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O ZINC000033832943 560088248 /nfs/dbraw/zinc/08/82/48/560088248.db2.gz YPQNDHHCUQGPFN-WVGOSAFVSA-N 0 0 358.434 4.503 1 0 biogenic,in-vitro FJAFRN CCc1cc(NCc2cc3c(o2)c(Cl)ccc3Cl)c(=O)[nH]c1C ZINC000005887203 581094162 /nfs/dbraw/zinc/09/41/62/581094162.db2.gz VTWDQQNZHHCVKP-UHFFFAOYSA-N 0 0 351.233 4.911 1 0 FJAFRN CCCC(=O)Nc1ccc(C)c(-c2ccc(C(=O)NCC3CC3)cc2)c1 ZINC000040918297 581095296 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206253673 /nfs/dbraw/zinc/25/36/73/206253673.db2.gz UKJSXJBJJJWIHD-SDDDUWNISA-N 0 0 368.458 4.629 1 0 FJAFRN CCc1c(=O)[nH]c(SC2CCCC2)nc1[C@@H](C)c1c(F)cccc1F ZINC000169352252 206253822 /nfs/dbraw/zinc/25/38/22/206253822.db2.gz MZCZKFORVYIQJF-NSHDSACASA-N 0 0 364.461 4.797 1 0 FJAFRN CCCC[C@@]12C[C@]1(C(=O)OCC=C(C)C)C(=O)Nc1ccc(Cl)cc12 ZINC000034821526 211624197 /nfs/dbraw/zinc/62/41/97/211624197.db2.gz JUINEQCYLQNDPS-VQTJNVASSA-N 0 0 361.869 4.620 1 0 FJAFRN FC(F)(F)c1ccccc1Nc1ncc2ccn(-c3ccccn3)c2n1 ZINC000028572312 211493921 /nfs/dbraw/zinc/49/39/21/211493921.db2.gz NRQSTHBBOMUCMH-UHFFFAOYSA-N 0 0 355.323 4.578 1 0 FJAFRN CC[C@@H](c1ccc(Cl)c(Cl)c1)n1c(=S)[nH]c(C)c1C(=O)OC ZINC000028351718 211488251 /nfs/dbraw/zinc/48/82/51/211488251.db2.gz JWQMHEKMBFFDIA-LBPRGKRZSA-N 0 0 359.278 4.947 1 0 FJAFRN O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000026577498 211449721 /nfs/dbraw/zinc/44/97/21/211449721.db2.gz LVHLSWAMGRLJKW-UHFFFAOYSA-N 0 0 360.844 4.724 1 0 FJAFRN 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358.522 4.650 1 0 FJAFRN c1ccc(Nc2nccc(-c3c4cccnn4nc3C3CCCCC3)n2)cc1 ZINC000013582769 211040313 /nfs/dbraw/zinc/04/03/13/211040313.db2.gz DDFQLGDFPMLUMW-UHFFFAOYSA-N 0 0 370.460 4.978 1 0 FJAFRN Cc1c(CC(=O)Nc2ccncc2)c2cc(F)ccc2n1Cc1ccccc1 ZINC000013556624 211039498 /nfs/dbraw/zinc/03/94/98/211039498.db2.gz AYPZTEDFIUECST-UHFFFAOYSA-N 0 0 373.431 4.713 1 0 FJAFRN COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2)cc1 ZINC000013474629 211036482 /nfs/dbraw/zinc/03/64/82/211036482.db2.gz HOTOPLMUHTWMOS-UHFFFAOYSA-N 0 0 364.449 4.822 1 0 FJAFRN Cc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)c3ccco3)n2)cc1 ZINC000000932710 210292090 /nfs/dbraw/zinc/29/20/90/210292090.db2.gz CDBYZAGEHJNVJG-INIZCTEOSA-N 0 0 368.458 4.537 3 0 FJAFRN CCc1nn(C2CCCC2)c2c1CCn1c-2nnc1C1(C)CCCCC1 ZINC000000840569 210278656 /nfs/dbraw/zinc/27/86/56/210278656.db2.gz ZASAGHDYYLZTKC-UHFFFAOYSA-N 0 0 353.514 4.597 1 0 FJAFRN COc1ccc(OC)c([C@H]2CC(c3cccc4ccccc43)=NN2C(C)=O)c1 ZINC000066097945 221241749 /nfs/dbraw/zinc/24/17/49/221241749.db2.gz 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/nfs/dbraw/zinc/23/37/52/132233752.db2.gz SLZJIHMUQUALAP-UHFFFAOYSA-N 0 0 373.408 4.557 1 0 FJAFRN C[C@@H]1Sc2ccccc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O ZINC000061929400 136132626 /nfs/dbraw/zinc/13/26/26/136132626.db2.gz MQHWTBGOWAWHEM-NSHDSACASA-N 0 0 353.365 4.613 3 0 FJAFRN Cc1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 ZINC000071418520 136139000 /nfs/dbraw/zinc/13/90/00/136139000.db2.gz VJSRKELPFTVDAV-UHFFFAOYSA-N 0 0 358.526 4.859 1 0 FJAFRN Cc1ccc(N2C(=O)[C@@H](c3ccccc3)C[C@@H](c3ccccc3)C2=O)cc1 ZINC000073197063 136149958 /nfs/dbraw/zinc/14/99/58/136149958.db2.gz MZAMWDUMGIEZEU-SZPZYZBQSA-N 0 0 355.437 4.826 1 0 FJAFRN CC/C=C\c1cc(-c2ccc(S(C)(=O)=O)cc2)n(C2CCCCC2)n1 ZINC000095553101 221960157 /nfs/dbraw/zinc/96/01/57/221960157.db2.gz IATVQONTHUZVPP-YWEYNIOJSA-N 0 0 358.507 4.882 1 0 FJAFRN CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2 ZINC000095589119 221965615 /nfs/dbraw/zinc/96/56/15/221965615.db2.gz DTQWCHXPSGNTKM-BWAGFHJFSA-N 0 0 359.510 4.800 1 0 FJAFRN Cc1coc2c(ccc3c2[C@@H]2[C@H](CO3)C(C)(C)ON2C2CCCCC2)c1=O ZINC000096924230 222140243 /nfs/dbraw/zinc/14/02/43/222140243.db2.gz ATVIFBBJZGMPLM-LPHOPBHVSA-N 0 0 369.461 4.510 1 0 FJAFRN CN(C)c1ccccc1CNc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 ZINC000096926963 222141698 /nfs/dbraw/zinc/14/16/98/222141698.db2.gz RRNPPAPCRPPEFR-BQYQJAHWSA-N 0 0 360.457 4.946 1 0 FJAFRN O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccccn1)N1CCCCC1 ZINC000096938385 222143316 /nfs/dbraw/zinc/14/33/16/222143316.db2.gz MZEOFGFZPHAUMA-UHFFFAOYSA-N 0 0 369.468 4.864 1 0 FJAFRN COc1ccc2nc3c(cc2c1)C=NNC(=Nc1c(C)cccc1C)S3 ZINC000098085387 222228181 /nfs/dbraw/zinc/22/81/81/222228181.db2.gz PWXUVGBAKLQDMU-UHFFFAOYSA-N 0 0 362.458 4.768 1 0 FJAFRN Cc1cc2c(cc1C)Nc1c3cc(Br)ccc3oc(=O)c1N2 ZINC000101070944 222260803 /nfs/dbraw/zinc/26/08/03/222260803.db2.gz GKCNKAMFWWPHLV-UHFFFAOYSA-N 0 0 357.207 4.973 1 0 FJAFRN CC(C)C[C@@H](C)c1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F ZINC000103197705 222324470 /nfs/dbraw/zinc/32/44/70/222324470.db2.gz JILLWYOFJGHBEP-GFCCVEGCSA-N 0 0 353.388 4.841 1 0 FJAFRN O=C1C[C@@H]2CCOc3ccc(Cl)cc3C2=NN1c1ccc(Cl)cc1 ZINC000103223640 222326789 /nfs/dbraw/zinc/32/67/89/222326789.db2.gz ACUJKOHLRZMDHT-NSHDSACASA-N 0 0 361.228 4.533 1 0 FJAFRN O=C(Nc1ccc(Cl)cc1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1 ZINC000103236494 222328352 /nfs/dbraw/zinc/32/83/52/222328352.db2.gz CLWMKYAGZBNMTM-MAEOIBBWSA-N 0 0 362.832 4.991 1 0 FJAFRN CN(c1ccc2cn(C)nc2c1)c1ccnc(Nc2cccc(Cl)c2)n1 ZINC000103261683 222329749 /nfs/dbraw/zinc/32/97/49/222329749.db2.gz IOTXFNLXIBJALS-UHFFFAOYSA-N 0 0 364.840 4.528 1 0 FJAFRN CC(C)=C1OC(=O)N(c2cc(OC3CCCCC3)c(Cl)cc2F)C1=O ZINC000103294473 222333595 /nfs/dbraw/zinc/33/35/95/222333595.db2.gz TYGLABWMKYNHOG-UHFFFAOYSA-N 0 0 367.804 4.968 1 0 FJAFRN Cc1ccc(C=CC(=O)C2C(=O)N(C)[C@]3(C)C[C@H]2c2ccccc2O3)cc1 ZINC000102737180 222307301 /nfs/dbraw/zinc/30/73/01/222307301.db2.gz WECSMEKBFPEVLX-JQEDJLELSA-N 0 0 361.441 4.575 1 0 FJAFRN CN(c1ccccc1)[C@@H]1C(=O)N(c2ccccc2)[C@@H]1/C=C/c1ccccc1 ZINC000105481689 222369756 /nfs/dbraw/zinc/36/97/56/222369756.db2.gz LDNPWLLXLIEPKG-QWQIQYONSA-N 0 0 354.453 4.620 1 0 FJAFRN CCCCN1c2ccc(C(=O)N(CC)CC)cc2Oc2ccccc2C1=O ZINC000169328413 222562730 /nfs/dbraw/zinc/56/27/30/222562730.db2.gz SAXCUGCLAQIUQH-UHFFFAOYSA-N 0 0 366.461 4.721 1 0 FJAFRN CC(=O)NCCCCN1c2ccccc2Sc2cc3ccccc3nc21 ZINC000096905665 534380391 /nfs/dbraw/zinc/38/03/91/534380391.db2.gz YEPQNOCRNDZGMY-UHFFFAOYSA-N 0 0 363.486 4.754 1 0 FJAFRN CCC[C@@H]1CC(=O)Oc2c(CC=C(C)C)c(O)c3c(c21)O[C@@H](C)[C@H](C)C3=O ZINC000085834576 560066660 /nfs/dbraw/zinc/06/66/60/560066660.db2.gz NLJGDOQXTXBYON-MELADBBJSA-N 0 0 372.461 4.693 1 0 biogenic,in-vitro FJAFRN C/C=C\c1cc2c(c(OC)c1)O[C@@H](c1cc3c(c(OC)c1)OCO3)[C@@H]2C ZINC000013462769 574413279 /nfs/dbraw/zinc/41/32/79/574413279.db2.gz UIWUAELYQAENKN-MKPYAUAESA-N 0 0 354.402 4.703 1 0 endogenous,in-man FJAFRN C/C=C\c1cc2c(c(OC)c1)O[C@@H](c1cc3c(c(OC)c1)OCO3)[C@H]2C ZINC000013462773 574413284 /nfs/dbraw/zinc/41/32/84/574413284.db2.gz 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WKZRDUPEAGDGFZ-UHFFFAOYSA-N 0 0 368.396 4.751 1 0 FJAFRN C/C1=C\C[C@@H](OC(=O)c2ccc(O)cc2)/C(C)=C/[C@H](O)C(C)(C)CCC1 ZINC000135942001 206129141 /nfs/dbraw/zinc/12/91/41/206129141.db2.gz JDZBITULCWBIMC-FOBKGTJHSA-N 0 0 358.478 4.771 1 0 FJAFRN COc1ccccc1Nc1ncc(C(=O)N2CCCCC2)c2ccccc21 ZINC000002459443 206156424 /nfs/dbraw/zinc/15/64/24/206156424.db2.gz NNNMKHWCSKNBPO-UHFFFAOYSA-N 0 0 361.445 4.613 1 0 FJAFRN CC[C@@H](C)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000169370079 206255330 /nfs/dbraw/zinc/25/53/30/206255330.db2.gz LKCRMGJZGXVDFH-VUSRFXHWSA-N 0 0 357.538 4.515 1 0 FJAFRN COc1ccc(CC(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)cc1 ZINC000169309137 206249088 /nfs/dbraw/zinc/24/90/88/206249088.db2.gz HNMDQVLCDNBURA-UHFFFAOYSA-N 0 0 366.364 4.505 1 0 FJAFRN CCCc1cc(=O)oc2c(C(=O)CC)c(N(C)C)c3c(c12)OC(C)(C)C=C3 ZINC000169336457 206252162 /nfs/dbraw/zinc/25/21/62/206252162.db2.gz MLENNIHNLDGEQH-UHFFFAOYSA-N 0 0 369.461 4.588 1 0 FJAFRN COc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1 ZINC000169351377 206253006 /nfs/dbraw/zinc/25/30/06/206253006.db2.gz UZZCBYZCZIZXDV-UHFFFAOYSA-N 0 0 373.441 4.782 1 0 FJAFRN CC(C)=CCC/C(C)=C/C/C=C/C/C=C\CCOC(=O)COCCO ZINC000169345144 206253478 /nfs/dbraw/zinc/25/34/78/206253478.db2.gz UHMNPPKMNGQADQ-GMYMDDAESA-N 0 0 350.499 4.514 1 0 FJAFRN CC(C)(C)OC(=O)n1c2ccccc2cc1-c1ccc(/C=C/C(N)=O)cc1 ZINC000028822990 211500203 /nfs/dbraw/zinc/50/02/03/211500203.db2.gz GNZNNFALCSHPDY-JLHYYAGUSA-N 0 0 362.429 4.590 1 0 FJAFRN Cc1ccccc1Oc1nc(Nc2ccc(Cl)cc2)c(=O)n(C)c1C ZINC000028107702 211478637 /nfs/dbraw/zinc/47/86/37/211478637.db2.gz YDSAFRJBCCKYRA-UHFFFAOYSA-N 0 0 355.825 4.586 1 0 FJAFRN C[C@H](C(=O)N1CCCCC1)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O ZINC000027560638 211467180 /nfs/dbraw/zinc/46/71/80/211467180.db2.gz HCSCBGKMVNYQNJ-JQHSSLGASA-N 0 0 371.546 4.897 1 0 FJAFRN CC(C)(CO)CCCCOc1ccc(OCCCCC(C)(C)CO)cc1 ZINC000025977373 211438984 /nfs/dbraw/zinc/43/89/84/211438984.db2.gz BAFICOWLMLCEOZ-UHFFFAOYSA-N 0 0 366.542 4.822 1 0 FJAFRN COc1cc(O)cc2c1-c1oc3c(ccc4c3C=CC(C)(C)O4)c1CO2 ZINC000015262023 211125635 /nfs/dbraw/zinc/12/56/35/211125635.db2.gz BKLGAGSBCOUJGV-UHFFFAOYSA-N 0 0 350.370 4.891 1 0 biogenic,in-vitro FJAFRN COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)ccc1O ZINC000014956286 211107073 /nfs/dbraw/zinc/10/70/73/211107073.db2.gz MHKMVZVXOLABKA-BOPFTXTBSA-N 0 0 360.413 4.505 1 0 FJAFRN CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(Cl)c(F)c3)cn21 ZINC000014961205 211106993 /nfs/dbraw/zinc/10/69/93/211106993.db2.gz AVYLKDHIHFEVPA-UHFFFAOYSA-N 0 0 356.788 4.967 1 0 FJAFRN CCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1 ZINC000014945203 211104583 /nfs/dbraw/zinc/10/45/83/211104583.db2.gz WHVFDPUFUPEECO-UHFFFAOYSA-N 0 0 371.440 4.803 1 0 FJAFRN Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1 ZINC000014945213 211103812 /nfs/dbraw/zinc/10/38/12/211103812.db2.gz PUUFQSCAAHBUHO-UHFFFAOYSA-N 0 0 371.440 4.858 1 0 FJAFRN CCC/C=C1\CCCO[C@@](C(=O)NCc2ccccc2)(C(F)(F)F)C1 ZINC000013828967 211061841 /nfs/dbraw/zinc/06/18/41/211061841.db2.gz CUMSVDVDOMMYBC-KWJIGKFDSA-N 0 0 355.400 4.531 1 0 FJAFRN CC(C)n1c(=O)c2c(-c3ccc(F)cc3)ncn2c2ccc(Cl)cc21 ZINC000013758865 211058621 /nfs/dbraw/zinc/05/86/21/211058621.db2.gz KHUNZZHUDJTJRU-UHFFFAOYSA-N 0 0 355.800 4.690 1 0 FJAFRN COc1cccc(-n2nc(-c3ccccc3)cc2NC(=O)c2ccccc2)c1 ZINC000013704406 211050088 /nfs/dbraw/zinc/05/00/88/211050088.db2.gz PHJRGBLZBGYLSS-UHFFFAOYSA-N 0 0 369.424 4.800 1 0 FJAFRN C[C@]1(c2nnc(-c3ccc(F)cc3)o2)CC(c2ccc(Cl)cc2)=NO1 ZINC000013478340 211036128 /nfs/dbraw/zinc/03/61/28/211036128.db2.gz OQFDRJIIIXVWKC-GOSISDBHSA-N 0 0 357.772 4.569 3 0 FJAFRN c1ccc2c(c1)CN(C[C@@H]1C[C@H]3c4ccccc4Cc4ccccc4N3O1)C2 ZINC000013437038 211034297 /nfs/dbraw/zinc/03/42/97/211034297.db2.gz XKZZKFWMYWZWDI-DHLKQENFSA-N 0 0 368.480 4.858 1 0 FJAFRN O=c1oc2nc(-c3ccccc3)cc(C(F)(F)F)c2n1Cc1ccccc1 ZINC000012946746 211012092 /nfs/dbraw/zinc/01/20/92/211012092.db2.gz WYOZBBWCQSDKIV-UHFFFAOYSA-N 0 0 370.330 4.724 1 0 FJAFRN CCOC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccccc1 ZINC000002325215 210392248 /nfs/dbraw/zinc/39/22/48/210392248.db2.gz LSUKCKYLSRSXHN-SFHVURJKSA-N 0 0 350.443 4.547 1 0 FJAFRN CC(C)n1c(=O)c2c(-c3ccc(F)cc3)ncn2c2cccc(Cl)c21 ZINC000000833661 210277138 /nfs/dbraw/zinc/27/71/38/210277138.db2.gz WAUIYPZGHZJRCZ-UHFFFAOYSA-N 0 0 355.800 4.690 1 0 FJAFRN O[C@@H](c1ccc(Br)cc1)c1nccc2c3ccccc3[nH]c21 ZINC000066073800 221238974 /nfs/dbraw/zinc/23/89/74/221238974.db2.gz USSLINYZUFRWLG-SFHVURJKSA-N 0 0 353.219 4.560 1 0 FJAFRN COc1ccc(Nc2nc3ccc(F)cc3c(NCc3ccco3)n2)cc1 ZINC000066074021 221239542 /nfs/dbraw/zinc/23/95/42/221239542.db2.gz UKHCLYRBVJEFAN-UHFFFAOYSA-N 0 0 364.380 4.726 1 0 FJAFRN O=C(c1cccc(Br)c1)c1nccc2c3ccccc3[nH]c21 ZINC000066066065 221239713 /nfs/dbraw/zinc/23/97/13/221239713.db2.gz UWCQMZCXNUYULW-UHFFFAOYSA-N 0 0 351.203 4.710 1 0 FJAFRN COc1ccc(OC)c([C@@H]2CC(c3cccc4ccccc43)=NN2C(C)=O)c1 ZINC000066097942 221241167 /nfs/dbraw/zinc/24/11/67/221241167.db2.gz MUXCSQRFRVRWRP-QFIPXVFZSA-N 0 0 374.440 4.555 1 0 FJAFRN S=C1N=NC(c2cccc(Cl)c2)N1c1ccccc1Br ZINC000066100507 221242001 /nfs/dbraw/zinc/24/20/01/221242001.db2.gz AFWAEMBKWNQMMB-UHFFFAOYSA-N 0 0 366.671 4.639 1 0 FJAFRN O=C(Nc1ccc2c(c1)OCO2)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072322895 221465872 /nfs/dbraw/zinc/46/58/72/221465872.db2.gz DXGVCCYNBHHRQE-UHFFFAOYSA-N 0 0 363.417 4.523 2 0 FJAFRN Clc1c2nnc(CC3CC3)n2ccc1N1CCC(c2ccccc2)CC1 ZINC000095575061 132215421 /nfs/dbraw/zinc/21/54/21/132215421.db2.gz GLVIOTOHLKXDLX-UHFFFAOYSA-N 0 0 366.896 4.719 1 0 FJAFRN COc1ccccc1N1C(=O)c2ccccc2N(C)[C@@H]1c1ccc(C)s1 ZINC000095581395 132215812 /nfs/dbraw/zinc/21/58/12/132215812.db2.gz TXYQJLVFBKESFB-FQEVSTJZSA-N 0 0 364.470 4.861 1 0 FJAFRN O=c1cc(-c2ccccc2)oc2cc(N3COc4ccccc4C3)ccc12 ZINC000103156799 132236679 /nfs/dbraw/zinc/23/66/79/132236679.db2.gz KRJGOCHRQPRGJC-UHFFFAOYSA-N 0 0 355.393 4.817 1 0 FJAFRN Cc1nc2ccccc2c(N2CCCc3cc(Br)ccc32)n1 ZINC000103250697 132237379 /nfs/dbraw/zinc/23/73/79/132237379.db2.gz RVPMYQYGLYPHQM-UHFFFAOYSA-N 0 0 354.251 4.785 1 0 FJAFRN CCN1c2ccccc2[C@H](O)C(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000169346097 132261761 /nfs/dbraw/zinc/26/17/61/132261761.db2.gz MEHYSALUHLCLAH-QHCPKHFHSA-N 0 0 371.480 4.558 1 0 FJAFRN CSc1cccc(N2C(=O)N[C@H]3C[C@]2(C)Oc2ccc(Cl)cc23)c1 ZINC000002468503 132383547 /nfs/dbraw/zinc/38/35/47/132383547.db2.gz SAYYVEPDGUTVKI-YJBOKZPZSA-N 0 0 360.866 4.832 1 0 FJAFRN CSc1cccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)c1 ZINC000002468499 132383592 /nfs/dbraw/zinc/38/35/92/132383592.db2.gz SAYYVEPDGUTVKI-CRAIPNDOSA-N 0 0 360.866 4.832 1 0 FJAFRN O=c1cc(N2CCOCC2)c2ccc(-c3cc4ccccc4s3)cc2o1 ZINC000049793473 136123889 /nfs/dbraw/zinc/12/38/89/136123889.db2.gz DKTTXOXLDCMYEF-UHFFFAOYSA-N 0 0 363.438 4.511 1 0 FJAFRN C[C@H]1Sc2ccccc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O ZINC000061929399 136132627 /nfs/dbraw/zinc/13/26/27/136132627.db2.gz MQHWTBGOWAWHEM-LLVKDONJSA-N 0 0 353.365 4.613 3 0 FJAFRN Cc1nc(-c2cnccc2C)n2c1c(C)nc1ccc(C(F)(F)F)cc12 ZINC000073197286 221560752 /nfs/dbraw/zinc/56/07/52/221560752.db2.gz KDFDPGGJRRRULO-UHFFFAOYSA-N 0 0 356.351 4.889 1 0 FJAFRN Nc1ccccc1Cn1c2cc(Cl)c(Cl)cc2nc1C(F)(F)F ZINC000073198812 221561789 /nfs/dbraw/zinc/56/17/89/221561789.db2.gz SBEVLCUMPQRPRY-UHFFFAOYSA-N 0 0 360.166 4.992 1 0 FJAFRN Oc1ccc(/C=C2\C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1 ZINC000084616538 221724917 /nfs/dbraw/zinc/72/49/17/221724917.db2.gz DIFPGBHWDPCWCQ-NTEUORMPSA-N 0 0 350.727 4.850 1 0 FJAFRN Cc1cccc(/C(c2nc3ccccc3[nH]2)=C2\c3ccccc3NC2=O)c1 ZINC000084732315 221730402 /nfs/dbraw/zinc/73/04/02/221730402.db2.gz HUZASWYVHNVIPP-MRCUWXFGSA-N 0 0 351.409 4.783 1 0 FJAFRN NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cccc2ccccc21 ZINC000095583115 221964173 /nfs/dbraw/zinc/96/41/73/221964173.db2.gz MXWHQDKBDRIKNI-LJQANCHMSA-N 0 0 365.889 4.888 1 0 FJAFRN O=C1CCc2cc([C@H](c3cccnc3)c3cccc(Cl)c3)cc3c2N1CC3 ZINC000095596154 221967203 /nfs/dbraw/zinc/96/72/03/221967203.db2.gz CSLHEZWDQXNXJA-QFIPXVFZSA-N 0 0 374.871 4.751 1 0 FJAFRN Nc1nc2cc(Br)ccc2c2nc(-c3ccccc3Cl)[nH]c21 ZINC000095604161 221969605 /nfs/dbraw/zinc/96/96/05/221969605.db2.gz FTKPLDSTFVEMTG-UHFFFAOYSA-N 0 0 373.641 4.776 1 0 FJAFRN CC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1 ZINC000096273132 222107307 /nfs/dbraw/zinc/10/73/07/222107307.db2.gz HRTHNUHQESAVMB-UHFFFAOYSA-N 0 0 353.418 4.683 1 0 FJAFRN CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1 ZINC000096283053 222110921 /nfs/dbraw/zinc/11/09/21/222110921.db2.gz JQPJFOCBVPNBNK-UHFFFAOYSA-N 0 0 353.850 4.551 1 0 FJAFRN COc1cc(-c2cc(=O)c3c(C)c(Cl)c(C)cc3o2)cc(OC)c1OC ZINC000096927864 222141223 /nfs/dbraw/zinc/14/12/23/222141223.db2.gz BOUKBOMKKITVQJ-UHFFFAOYSA-N 0 0 374.820 4.756 1 0 FJAFRN COc1cc2c(cc1[C@H](C)NC(=O)/C=C/c1ccccc1)C=CC(C)(C)O2 ZINC000096932041 222142680 /nfs/dbraw/zinc/14/26/80/222142680.db2.gz QTTFZKVHOYSYCT-OFAQMXQXSA-N 0 0 363.457 4.770 1 0 FJAFRN CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3cc(F)ccc3s2)C1 ZINC000103183620 222322799 /nfs/dbraw/zinc/32/27/99/222322799.db2.gz XSULEJKHLYSWID-UHFFFAOYSA-N 0 0 366.461 4.986 1 0 FJAFRN CCc1ccc(C(=O)N[C@@H](C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 ZINC000103183419 222323137 /nfs/dbraw/zinc/32/31/37/222323137.db2.gz NXNWPCHOVFXSTI-NRFANRHFSA-N 0 0 351.490 4.893 1 0 FJAFRN O=c1nc(-c2c(Cl)cccc2Cl)sn1-c1ccc(Cl)cc1 ZINC000103187540 222323490 /nfs/dbraw/zinc/32/34/90/222323490.db2.gz XTCOHSYKDXKSQC-UHFFFAOYSA-N 0 0 357.649 4.921 1 0 FJAFRN CCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1)c1ccccc1F ZINC000103203741 222324266 /nfs/dbraw/zinc/32/42/66/222324266.db2.gz HRRJSMWSEJNTSZ-SFHVURJKSA-N 0 0 365.341 4.520 1 0 FJAFRN CC(C)C[C@H](C)c1ccccc1NC(=O)c1cn(C)nc1C(F)(F)F ZINC000103197708 222324788 /nfs/dbraw/zinc/32/47/88/222324788.db2.gz JILLWYOFJGHBEP-LBPRGKRZSA-N 0 0 353.388 4.841 1 0 FJAFRN CSCOc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 ZINC000103243493 222328174 /nfs/dbraw/zinc/32/81/74/222328174.db2.gz BAOIPKDJQVVWJF-UHFFFAOYSA-N 0 0 362.834 4.725 1 0 FJAFRN Nc1c2c(nc3c1[C@@H](c1ccc(F)cc1)c1ccc(O)cc1O3)CCCC2 ZINC000103268678 222330212 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FJAFRN Cc1ccc2c(c1)ncn2C1CCN(C(=O)Nc2c(C)cccc2C)CC1 ZINC000035310776 208120776 /nfs/dbraw/zinc/12/07/76/208120776.db2.gz MJWCDILCBXDIKM-UHFFFAOYSA-N 0 0 362.477 4.831 1 0 FJAFRN O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000039233062 208209275 /nfs/dbraw/zinc/20/92/75/208209275.db2.gz QQHZTLHIHVYNDQ-QGZVFWFLSA-N 0 0 361.228 4.788 1 0 FJAFRN COc1ccc(N2O[C@@H](CO)C[C@@H]2c2ccc(-c3ccccc3)cc2)cc1 ZINC000038244467 208201541 /nfs/dbraw/zinc/20/15/41/208201541.db2.gz LEVMIUWXDINKKO-DHIUTWEWSA-N 0 0 361.441 4.606 1 0 FJAFRN C[C@@H](Oc1cc(-c2cc[nH]n2)cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000038214917 208201838 /nfs/dbraw/zinc/20/18/38/208201838.db2.gz DROZDYQMLMYEQK-MRVPVSSYSA-N 0 0 367.211 4.640 1 0 FJAFRN COc1ccc([C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)cc1 ZINC000039932755 208213721 /nfs/dbraw/zinc/21/37/21/208213721.db2.gz WIMSPGRFJUGMEL-SFHVURJKSA-N 0 0 363.244 4.700 1 0 FJAFRN COc1cc2c(ccn2CCC[C@H]2CCC[C@]3(CCCCO3)O2)c(OC)c1 ZINC000040953357 208276762 /nfs/dbraw/zinc/27/67/62/208276762.db2.gz 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ZINC000072323200 208832963 /nfs/dbraw/zinc/83/29/63/208832963.db2.gz AQGIZOLYHZRSBW-UHFFFAOYSA-N 0 0 357.841 4.706 2 0 FJAFRN CCC(CC)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1 ZINC000026832449 220523994 /nfs/dbraw/zinc/52/39/94/220523994.db2.gz OOANXJFGKWCWIB-RTBURBONSA-N 0 0 373.468 4.654 1 0 FJAFRN COc1ccc([C@@H]2O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]2C)cc1OC ZINC000035464642 220784431 /nfs/dbraw/zinc/78/44/31/220784431.db2.gz HSMDOSKNXLVXIP-IYMIQRSASA-N 0 0 356.418 4.517 1 0 biogenic,in-vitro FJAFRN O=C1CS[C@H](c2c(F)cccc2Cl)N1c1ccc2ccccc2n1 ZINC000040421439 220906823 /nfs/dbraw/zinc/90/68/23/220906823.db2.gz YCCHQUOMZVHIOW-GOSISDBHSA-N 0 0 358.825 4.806 1 0 FJAFRN CC(=O)Nc1cc(C)nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc21 ZINC000040393859 220902964 /nfs/dbraw/zinc/90/29/64/220902964.db2.gz SCSCVZBHBZKQKO-UHFFFAOYSA-N 0 0 368.824 4.799 1 0 FJAFRN COC(=O)N1CC[C@@]2(CC=C(C)C)c3ccccc3N(CC=C(C)C)[C@@H]12 ZINC000040762342 220922019 /nfs/dbraw/zinc/92/20/19/220922019.db2.gz 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COc1cc2c(=O)oc(-c3ccsc3)c(C(F)(F)F)c2cc1OC ZINC000061969100 221138289 /nfs/dbraw/zinc/13/82/89/221138289.db2.gz CKNJICWNLYIWBZ-UHFFFAOYSA-N 0 0 356.321 4.558 3 0 FJAFRN COc1ccc(Cn2ccc3c2nc(Cl)nc3-c2cccs2)cc1 ZINC000064442560 221146826 /nfs/dbraw/zinc/14/68/26/221146826.db2.gz ZJOMWAVTPBVDRT-UHFFFAOYSA-N 0 0 355.850 4.870 1 0 FJAFRN Cc1cccc(-c2ccc(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)cc2)c1 ZINC000064527914 221147345 /nfs/dbraw/zinc/14/73/45/221147345.db2.gz UVVZAQZJBLXNAD-UHFFFAOYSA-N 0 0 362.454 4.609 1 0 FJAFRN CC(=O)N[C@@H](c1nc(-c2ccc(F)c(Cl)c2)cs1)c1ccccc1 ZINC000061903391 221135797 /nfs/dbraw/zinc/13/57/97/221135797.db2.gz ZAHMJYRORRFPPM-QGZVFWFLSA-N 0 0 360.841 4.828 3 0 FJAFRN O[C@@H](c1nc(-c2cnc3ccccc3c2)cs1)c1ccc(F)c(F)c1 ZINC000061903616 221136035 /nfs/dbraw/zinc/13/60/35/221136035.db2.gz RGHOYXPOTSSSIL-GOSISDBHSA-N 0 0 354.381 4.718 3 0 FJAFRN C[C@](O)(c1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)c(F)c1 ZINC000061902991 221136117 /nfs/dbraw/zinc/13/61/17/221136117.db2.gz 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CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc(CO)c1C ZINC000096283512 222111216 /nfs/dbraw/zinc/11/12/16/222111216.db2.gz QOWBYARCGMTVPY-UHFFFAOYSA-N 0 0 369.468 4.964 1 0 FJAFRN C1=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)OCC/1 ZINC000096903198 222137696 /nfs/dbraw/zinc/13/76/96/222137696.db2.gz UHIXWXSSDNZPPY-UPHRSURJSA-N 0 0 359.429 4.995 1 0 FJAFRN Nc1scc(COc2ccc(F)cc2)c1C(=O)c1ccc(Cl)cc1 ZINC000096913274 222138894 /nfs/dbraw/zinc/13/88/94/222138894.db2.gz NQPWBAOKPLAREV-UHFFFAOYSA-N 0 0 361.825 4.933 1 0 FJAFRN O=C(Nc1nnc(-c2ccccn2)s1)Nc1ccc(Cl)c(Cl)c1 ZINC000096935099 222143424 /nfs/dbraw/zinc/14/34/24/222143424.db2.gz KLBPFYGQPXRYTN-UHFFFAOYSA-N 0 0 366.233 4.551 1 0 FJAFRN COc1ccc(/C=C\C=C\C=C\c2cc(OC)c(OC)c(OC)c2)cc1O ZINC000098083158 222226142 /nfs/dbraw/zinc/22/61/42/222226142.db2.gz QYNUEGJOUPCWKD-YHDXSUECSA-N 0 0 368.429 4.709 1 0 FJAFRN Cc1ccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5cccc(F)c5)C[C@H]3[NH2+]4)cc2)cc1 ZINC000100101854 222235379 /nfs/dbraw/zinc/23/53/79/222235379.db2.gz 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CC[C@@H](C)c1ccc(NC(=O)c2cnn3c2nc(C)cc3C(F)F)cc1 ZINC000102815224 222309144 /nfs/dbraw/zinc/30/91/44/222309144.db2.gz HTBKKXHYVBAOLT-LLVKDONJSA-N 0 0 358.392 4.694 1 0 FJAFRN O=C1CC(=O)CC([C@H]2C[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000103010139 222318473 /nfs/dbraw/zinc/31/84/73/222318473.db2.gz ZGNWACSWSPOQCW-HUUCEWRRSA-N 0 0 364.285 4.766 1 0 FJAFRN Nc1sc(-c2ccccc2)cc1C(=O)NCCc1ccc(Cl)cc1 ZINC000103044479 222319762 /nfs/dbraw/zinc/31/97/62/222319762.db2.gz QUAIKEJUASFGRK-UHFFFAOYSA-N 0 0 356.878 4.623 3 0 FJAFRN CC[C@@H](C)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@@]4(C)[C@@H]3CC[C@@]12C ZINC000169370077 222567127 /nfs/dbraw/zinc/56/71/27/222567127.db2.gz LKCRMGJZGXVDFH-OSXMFQAASA-N 0 0 357.538 4.515 1 0 FJAFRN O=C(Nc1cccc(Cl)c1)c1ccn2c1CS[C@H]2c1cccnc1 ZINC000005161772 560201109 /nfs/dbraw/zinc/20/11/09/560201109.db2.gz MJGVBIXLFIUPQU-SFHVURJKSA-N 0 0 355.850 4.583 1 0 in-vitro FJAFRN COc1ccc(-c2coc3cc(OCC=C(C)C)ccc3c2=O)cc1O ZINC000014811720 560226532 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/nfs/dbraw/zinc/23/11/33/209231133.db2.gz HHGMTFASOODZSZ-GOSISDBHSA-N 0 0 350.466 4.634 1 0 FJAFRN Cc1cccc(C)c1NC(=O)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1 ZINC000101075004 209220865 /nfs/dbraw/zinc/22/08/65/209220865.db2.gz NAQVTFNHEFCUNX-UAPYVXQJSA-N 0 0 356.441 4.954 1 0 FJAFRN CCOC(=O)C1C(C)=Nc2ccnn2[C@@H]1c1cccc(Cl)c1Cl ZINC000100859576 209218791 /nfs/dbraw/zinc/21/87/91/209218791.db2.gz YKLHHAHOSWUXGN-NWCRWOLESA-N 0 0 352.221 4.691 1 0 FJAFRN C[C@]1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccccc2F)=NO1 ZINC000012477178 219999925 /nfs/dbraw/zinc/99/99/25/219999925.db2.gz KNUTWQQRJBTIFL-GOSISDBHSA-N 0 0 357.772 4.569 3 0 FJAFRN CN(Cc1csc(N)c1C(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000096914676 209162134 /nfs/dbraw/zinc/16/21/34/209162134.db2.gz WSTSPWFIEFMKMN-UHFFFAOYSA-N 0 0 356.878 4.851 1 0 FJAFRN CC(C)c1cccc(-c2cccc3nc(NC(=O)c4ccc(F)cc4)nn32)c1 ZINC000096282548 209150205 /nfs/dbraw/zinc/15/02/05/209150205.db2.gz QDUNALIVEOSYBB-UHFFFAOYSA-N 0 0 374.419 4.911 1 0 FJAFRN CCCCNc1nc(C)nc2c1nn(C)c2-c1ccc(Cl)cc1Cl ZINC000013445099 220066867 /nfs/dbraw/zinc/06/68/67/220066867.db2.gz CXRGDUPVJBJFNF-UHFFFAOYSA-N 0 0 364.280 4.858 1 0 FJAFRN CCCN(CCC)c1nc(C)nc2c1nn(C)c2-c1ccc(Cl)cc1C ZINC000013445087 220067634 /nfs/dbraw/zinc/06/76/34/220067634.db2.gz XXOSKRAGKXCEHR-UHFFFAOYSA-N 0 0 371.916 4.927 1 0 FJAFRN CCc1nc2c(nccc2-c2ccc(OC)nc2C)n1[C@@H](CC)C1CC1 ZINC000013487170 220069874 /nfs/dbraw/zinc/06/98/74/220069874.db2.gz MOELLDVFCGIHRI-KRWDZBQOSA-N 0 0 350.466 4.734 1 0 FJAFRN Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(C)C)[nH]c1=O ZINC000013556526 220073179 /nfs/dbraw/zinc/07/31/79/220073179.db2.gz UGZFCHOGFAEXKF-UHFFFAOYSA-N 0 0 357.306 4.724 1 0 FJAFRN Oc1ccc2nc(-c3cccc4c(Br)c(O)ccc34)oc2c1 ZINC000013583584 220077278 /nfs/dbraw/zinc/07/72/78/220077278.db2.gz NPHLLDMZCRPOSY-UHFFFAOYSA-N 0 0 356.175 4.822 1 0 FJAFRN COc1ccc(-c2cccc(-c3cc(OC)c(OC)c(OC)c3)c2)cc1O ZINC000013608709 220078269 /nfs/dbraw/zinc/07/82/69/220078269.db2.gz GKDJHJHVHZFKEG-UHFFFAOYSA-N 0 0 366.413 4.761 1 0 FJAFRN CC(=O)Nc1cccc(-c2cncc(Nc3ccc(F)c(Cl)c3)n2)c1 ZINC000013679244 220083852 /nfs/dbraw/zinc/08/38/52/220083852.db2.gz GXUCGIAWJYEQOX-UHFFFAOYSA-N 0 0 356.788 4.638 1 0 FJAFRN CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc1ccc(OC)cc1 ZINC000013680329 220084042 /nfs/dbraw/zinc/08/40/42/220084042.db2.gz LIIZYUBYQAUCMW-UHFFFAOYSA-N 0 0 357.431 4.513 1 0 FJAFRN CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc1ccccc1OC ZINC000013680325 220084465 /nfs/dbraw/zinc/08/44/65/220084465.db2.gz BBQCVXYXJWKGJS-UHFFFAOYSA-N 0 0 357.431 4.513 1 0 FJAFRN COc1ccc2cc([C@@H](c3ccc(C(F)(F)F)cc3)n3cncn3)oc2c1 ZINC000013680638 220084681 /nfs/dbraw/zinc/08/46/81/220084681.db2.gz HZNXQCYACVRDHF-GOSISDBHSA-N 0 0 373.334 4.689 1 0 FJAFRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CF)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013760821 220093616 /nfs/dbraw/zinc/09/36/16/220093616.db2.gz MVJZUJKUUZKDRX-HMWSDPSDSA-N 0 0 350.518 4.935 1 0 FJAFRN C/C(=C\c1ccccc1)CC1=C(C)C2(CC2)[C@@]2(C)OC(=O)O[C@H]2/C1=C\CO ZINC000015974379 220173957 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COc1ccc(-c2nc3sccn3c2Nc2ccc3c(c2)OCO3)cc1 ZINC000004597541 207031408 /nfs/dbraw/zinc/03/14/08/207031408.db2.gz PROQVRYFBBCLMC-UHFFFAOYSA-N 0 0 365.414 4.544 1 0 FJAFRN C[C@@H]1CCCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1 ZINC000005025871 207073455 /nfs/dbraw/zinc/07/34/55/207073455.db2.gz DQHRAILQEASIBO-GFCCVEGCSA-N 0 0 373.909 4.827 3 0 FJAFRN Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2=CCCC2)c1 ZINC000006521915 207143944 /nfs/dbraw/zinc/14/39/44/207143944.db2.gz QCUCVTURHNWUAU-UHFFFAOYSA-N 0 0 368.477 4.570 1 0 FJAFRN COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc32)cc1 ZINC000008464689 207233400 /nfs/dbraw/zinc/23/34/00/207233400.db2.gz VLGYXUZBVKQWQO-UHFFFAOYSA-N 0 0 355.397 4.558 1 0 in-vivo FJAFRN CCc1nc2c(nccc2-c2ccc(OC)nc2C)n1[C@H](CC)C1CC1 ZINC000013487171 207463491 /nfs/dbraw/zinc/46/34/91/207463491.db2.gz MOELLDVFCGIHRI-QGZVFWFLSA-N 0 0 350.466 4.734 1 0 FJAFRN CCCc1c(=O)[nH]c2ccc(Cl)cc2c1[S@@](=O)C1CCCCC1 ZINC000013585216 207470229 /nfs/dbraw/zinc/47/02/29/207470229.db2.gz 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/nfs/dbraw/zinc/41/36/24/219413624.db2.gz JHASSYZZFXHJQQ-UHFFFAOYSA-N 0 0 361.323 4.569 1 0 FJAFRN CC(C)=C[C@@H](Cc1ccccc1)S(=O)(=O)c1nc2ccccc2s1 ZINC000001645288 219414397 /nfs/dbraw/zinc/41/43/97/219414397.db2.gz WLJOHDSGEBQULH-INIZCTEOSA-N 0 0 357.500 4.648 1 0 FJAFRN CC(=O)O[C@H]1C[C@@H](C)[C@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12 ZINC000085541706 291083441 /nfs/dbraw/zinc/08/34/41/291083441.db2.gz QKHCQFQIJKXMOE-WGMIIJIISA-N 0 0 362.510 4.747 1 0 biogenic,in-vitro FJAFRN CC(C)CNC(=O)/C=C\C=C\CCCC/C=C\c1ccc2c(c1)OCO2 ZINC000095914820 291083781 /nfs/dbraw/zinc/08/37/81/291083781.db2.gz RPOYGOULCHMVBB-SXUMYRMPSA-N 0 0 355.478 4.874 1 0 biogenic,in-vitro FJAFRN CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC2CCCCC2)c1 ZINC000085629244 291084005 /nfs/dbraw/zinc/08/40/05/291084005.db2.gz TUQHHHVPKHKJIA-GOSISDBHSA-N 0 0 362.510 4.937 1 0 biogenic,in-vitro FJAFRN COc1cc2c(c3oc(-c4ccccc4)c(OC)c(=O)c13)C=CC(C)(C)O2 ZINC000059199455 291084417 /nfs/dbraw/zinc/08/44/17/291084417.db2.gz 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O=c1oc(COc2ccc(Cl)cc2Cl)nc2cc(Cl)ccc21 ZINC000103180998 209246794 /nfs/dbraw/zinc/24/67/94/209246794.db2.gz SXSRWSGICKZYNW-UHFFFAOYSA-N 0 0 356.592 4.727 1 0 FJAFRN CCSc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)o1 ZINC000102388784 209234801 /nfs/dbraw/zinc/23/48/01/209234801.db2.gz NPVIPADPDCXCJF-KRWDZBQOSA-N 0 0 361.463 4.681 1 0 FJAFRN Nc1c(-c2nc3ccccc3[nH]2)cc(-c2ccccc2)n1-c1cc[nH+]cc1 ZINC000101597476 209227148 /nfs/dbraw/zinc/22/71/48/209227148.db2.gz JDJRWUTUZSNGRL-UHFFFAOYSA-N 0 0 351.413 4.665 1 0 FJAFRN CCCN(CCC)c1nc(C)nc2c(-c3c(C)cc(C)cc3C)n[nH]c21 ZINC000100819022 209218864 /nfs/dbraw/zinc/21/88/64/209218864.db2.gz YPOLAVSCFHPDKK-UHFFFAOYSA-N 0 0 351.498 4.832 1 0 FJAFRN O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccncc1)N1CCCCC1 ZINC000096938383 209164730 /nfs/dbraw/zinc/16/47/30/209164730.db2.gz RVHWXPKCVHKXBJ-UHFFFAOYSA-N 0 0 369.468 4.864 1 0 FJAFRN Clc1cc(Cl)cc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1 ZINC000096271423 209148726 /nfs/dbraw/zinc/14/87/26/209148726.db2.gz BVGYCFCMPFGLKL-UHFFFAOYSA-N 0 0 374.227 4.791 1 0 FJAFRN O=C1Nc2ccccc2C1=Cc1ccc2c(C=Cc3ccncc3)n[nH]c2c1 ZINC000096273691 209148430 /nfs/dbraw/zinc/14/84/30/209148430.db2.gz CZFUYZPXZGGWKC-SRQUHQSVSA-N 0 0 364.408 4.621 1 0 FJAFRN O=C(c1ccc2ccccc2c1)N1C(=O)S/C(=C\c2ccsc2)C1=O ZINC000013479493 220069778 /nfs/dbraw/zinc/06/97/78/220069778.db2.gz HYSMWBSKJHSHHP-SXGWCWSVSA-N 0 0 365.435 4.778 1 0 FJAFRN Cn1c2c(c3cccc(Cl)c31)CN(CCCOc1ccc(F)cc1)CC2 ZINC000013476844 220069809 /nfs/dbraw/zinc/06/98/09/220069809.db2.gz BERZXAZRUSUWMQ-UHFFFAOYSA-N 0 0 372.871 4.798 1 0 FJAFRN CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CO[C@H](C2)O3)cc1 ZINC000013609200 220078425 /nfs/dbraw/zinc/07/84/25/220078425.db2.gz KOFCNZPCQOBXHD-PZJWPPBQSA-N 0 0 353.418 4.817 1 0 FJAFRN Fc1ccc(-c2cnnc(-c3ccncc3F)c2)cc1-c1ncccc1F ZINC000013686148 220086406 /nfs/dbraw/zinc/08/64/06/220086406.db2.gz MNTGRSPARUFALM-UHFFFAOYSA-N 0 0 364.330 4.685 1 0 FJAFRN CC(C)Cn1ncc2c1[C@@]1(C)CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C2 ZINC000013672628 220082927 /nfs/dbraw/zinc/08/29/27/220082927.db2.gz UOQUGIWUWKCTLJ-JFYQVNSESA-N 0 0 350.506 4.815 1 0 FJAFRN CC(=O)Nc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1 ZINC000013860312 220098051 /nfs/dbraw/zinc/09/80/51/220098051.db2.gz SNMUOKBMKBBFEG-UHFFFAOYSA-N 0 0 365.824 4.546 1 0 FJAFRN CCOC(=O)c1ccc(-c2nn(Cc3ccccc3)c3ccccc32)cc1 ZINC000013864646 220098368 /nfs/dbraw/zinc/09/83/68/220098368.db2.gz LPROLPQTWKDPNU-UHFFFAOYSA-N 0 0 356.425 4.928 1 0 in-vivo FJAFRN COc1cc(OC)c2c(c1)oc(=O)cc2-c1cccc(-c2cccc(N)c2)c1 ZINC000013814834 220095449 /nfs/dbraw/zinc/09/54/49/220095449.db2.gz MRAGZWIZZMAAIK-UHFFFAOYSA-N 0 0 373.408 4.726 3 0 aggregator FJAFRN C/C1=C\CC/C(C)=C/[C@@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc(O)cc2)C1 ZINC000013827622 220096528 /nfs/dbraw/zinc/09/65/28/220096528.db2.gz XUVXBQLHPFQADG-OYARPCFVSA-N 0 0 358.478 4.627 1 0 FJAFRN COc1cc(NC(=O)/C=C/c2cccc(Cl)c2)ccc1-c1cnco1 ZINC000013818708 220096552 /nfs/dbraw/zinc/09/65/52/220096552.db2.gz NNPQRVKLYRVOIL-VMPITWQZSA-N 0 0 354.793 4.656 1 0 FJAFRN COc1cc(NC(=O)/C=C/c2ccccc2Cl)ccc1-c1cnco1 ZINC000013818706 220097399 /nfs/dbraw/zinc/09/73/99/220097399.db2.gz MJEXHBRNRUHXHK-RMKNXTFCSA-N 0 0 354.793 4.656 1 0 FJAFRN COc1ccc([C@@H]2O[C@H](c3ccc(O)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC ZINC000014727696 220130955 /nfs/dbraw/zinc/13/09/55/220130955.db2.gz YPQNDHHCUQGPFN-BKOMJCAWSA-N 0 0 358.434 4.503 1 0 FJAFRN COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)c(CC=C(C)C)c3O2)cc1 ZINC000014819324 220133655 /nfs/dbraw/zinc/13/36/55/220133655.db2.gz QTEBTSUWUVNMHC-IBGZPJMESA-N 0 0 368.429 4.625 1 0 FJAFRN CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn21 ZINC000014961330 220137906 /nfs/dbraw/zinc/13/79/06/220137906.db2.gz XTZMVZVCDOJUJH-UHFFFAOYSA-N 0 0 354.360 4.627 1 0 FJAFRN O=C(Cc1ccccc1)c1nccc2c3cc(Br)ccc3[nH]c21 ZINC000015209847 220149585 /nfs/dbraw/zinc/14/95/85/220149585.db2.gz OYTXGTJRWYPFKO-UHFFFAOYSA-N 0 0 365.230 4.904 1 0 FJAFRN O=C1[C@H]2c3[nH]c4ccccc4c3[C@H]3CCCC[C@@H]3[C@@H]2C(=O)N1c1ccccc1 ZINC000017192349 220209145 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O=C(Nc1cc(-c2nc3ccccc3o2)ccc1F)c1cnccc1Cl ZINC000096926864 222141574 /nfs/dbraw/zinc/14/15/74/222141574.db2.gz QBZMYHABXDMPGR-UHFFFAOYSA-N 0 0 367.767 4.935 1 0 FJAFRN CCOC(=O)C1C(C)=Nc2ccnn2[C@H]1c1cccc(Cl)c1Cl ZINC000100859573 222255518 /nfs/dbraw/zinc/25/55/18/222255518.db2.gz YKLHHAHOSWUXGN-WSTOHFRZSA-N 0 0 352.221 4.691 1 0 FJAFRN O=C1CCCC2=C1[C@H](c1ccc(F)c(C(F)(F)F)c1)n1nccc1N2 ZINC000100914040 222256299 /nfs/dbraw/zinc/25/62/99/222256299.db2.gz TUKJAAGUHIROBA-INIZCTEOSA-N 0 0 351.303 4.713 1 0 FJAFRN Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)cc1C(=O)NC(C)C ZINC000103185292 222323034 /nfs/dbraw/zinc/32/30/34/222323034.db2.gz JOIAFFBIGQTHPX-UHFFFAOYSA-N 0 0 365.260 4.692 1 0 FJAFRN CCc1ccc(C(=O)N[C@H](C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1 ZINC000103183422 222323460 /nfs/dbraw/zinc/32/34/60/222323460.db2.gz NXNWPCHOVFXSTI-OAQYLSRUSA-N 0 0 351.490 4.893 1 0 FJAFRN CC1=C(Oc2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1 ZINC000103180986 222323677 /nfs/dbraw/zinc/32/36/77/222323677.db2.gz JIUCMAHZFGLDDG-UHFFFAOYSA-N 0 0 364.470 4.727 1 0 FJAFRN O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccc(F)cc1 ZINC000103205301 222325290 /nfs/dbraw/zinc/32/52/90/222325290.db2.gz SYYVIIHWBKHMNE-UHFFFAOYSA-N 0 0 356.300 4.586 1 0 FJAFRN CC[C@H](Cc1cccc(C)c1C)NS(=O)(=O)c1c(C)cc(C)cc1C ZINC000103251340 222329396 /nfs/dbraw/zinc/32/93/96/222329396.db2.gz GWBHDCFCUBNVKR-HXUWFJFHSA-N 0 0 359.535 4.528 1 0 FJAFRN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C1=C(CCCC1=O)N2 ZINC000101891309 222286010 /nfs/dbraw/zinc/28/60/10/222286010.db2.gz WAATZNBFXLCSHV-OAHLLOKOSA-N 0 0 367.474 4.817 1 0 FJAFRN O=C1[C@H]2c3[nH]c4ccccc4c3[C@@H]3CCCC[C@H]3[C@@H]2C(=O)N1c1ccccc1 ZINC000102986255 222316981 /nfs/dbraw/zinc/31/69/81/222316981.db2.gz YQDIZAHKTNEAGG-WWEWDKITSA-N 0 0 370.452 4.729 1 0 FJAFRN Nc1c2ccc(-c3cccs3)nc2sc1C(=O)Nc1cccc(F)c1 ZINC000002488404 560187126 /nfs/dbraw/zinc/18/71/26/560187126.db2.gz UCTSEHMMSSIODN-UHFFFAOYSA-N 0 0 369.446 4.998 1 0 aggregator,in-vitro FJAFRN 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CC(C)c1ccc2c(c1)-c1nc(N)nc(-c3ccc(Br)o3)c1C2 ZINC000028125201 581091471 /nfs/dbraw/zinc/09/14/71/581091471.db2.gz JVGSJLSEXDJERU-UHFFFAOYSA-N 0 0 370.250 4.776 1 0 FJAFRN Cc1ccc(NC(=O)CC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1 ZINC000040934667 581092845 /nfs/dbraw/zinc/09/28/45/581092845.db2.gz XWMDWGDDWKLDEH-UHFFFAOYSA-N 0 0 362.473 4.540 1 0 FJAFRN O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)c3ccc(Cl)cc32)O1 ZINC000027863745 581099022 /nfs/dbraw/zinc/09/90/22/581099022.db2.gz FBQKLQQRNHLVNX-GHMZBOCLSA-N 0 0 373.663 4.799 1 0 FJAFRN CCOC(OCC)c1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001625548 219412812 /nfs/dbraw/zinc/41/28/12/219412812.db2.gz RAUPRXJYFORBRU-CMDGGOBGSA-N 0 0 372.461 4.954 1 0 FJAFRN CC(C)C(=O)N1Cc2cc(Cl)cc(Cl)c2OC(=O)c2ccccc21 ZINC000001627640 219414390 /nfs/dbraw/zinc/41/43/90/219414390.db2.gz HNKCQDBWNGLOTM-UHFFFAOYSA-N 0 0 364.228 4.715 1 0 FJAFRN CO[C@@H]1CC(=O)[C@@H]2[C@@H]3[C@@H]4C[C@@](C)([C@@]3(C)[C@]3(CCC5(CCCC5)C3)CC4)[C@@]12O ZINC000103575398 291084434 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COc1ccc(-n2c(=O)c3cc(Cl)ccc3nc2-c2ccccc2)cc1 ZINC000103218843 209249460 /nfs/dbraw/zinc/24/94/60/209249460.db2.gz GOJFGUJTIAYZJN-UHFFFAOYSA-N 0 0 362.816 4.715 1 0 FJAFRN CC(C)Cc1ccc([C@@H](C)c2nnc3sc(-c4ccco4)nn32)cc1 ZINC000103216987 209248610 /nfs/dbraw/zinc/24/86/10/209248610.db2.gz QHJXSLXDDUXRLS-CYBMUJFWSA-N 0 0 352.463 4.796 1 0 FJAFRN Cc1ccc(N2C(=O)CS[C@H]2c2cc3ccccc3[nH]c2=S)cc1 ZINC000103196404 209248426 /nfs/dbraw/zinc/24/84/26/209248426.db2.gz QTSQIQYQJWYLJU-IBGZPJMESA-N 0 0 352.484 4.611 1 0 FJAFRN CC[C@H](C)[C@@H](C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F ZINC000103197796 209248445 /nfs/dbraw/zinc/24/84/45/209248445.db2.gz NXJYCVLHPIOEMR-VHSXEESVSA-N 0 0 359.417 4.902 1 0 FJAFRN O=C(c1ccccc1)[C@H](c1c[nH]c2ccccc21)[C@@H]1C(=O)Nc2ccccc21 ZINC000102907217 209243401 /nfs/dbraw/zinc/24/34/01/209243401.db2.gz OGXQPHQYRPCYJC-FGZHOGPDSA-N 0 0 366.420 4.870 1 0 FJAFRN CCCN[S@@](=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 ZINC000102785264 209242752 /nfs/dbraw/zinc/24/27/52/209242752.db2.gz 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ABBPXIQTEGAQTC-HNNXBMFYSA-N 0 0 361.898 4.511 1 0 FJAFRN CCN(C(=O)c1cn(Cc2ccccc2)c2ncccc12)c1ccccc1 ZINC000072323283 221466568 /nfs/dbraw/zinc/46/65/68/221466568.db2.gz NJUWBUXZPVCAFS-UHFFFAOYSA-N 0 0 355.441 4.751 2 0 FJAFRN Cn1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)c2ccccc21 ZINC000095585323 132215727 /nfs/dbraw/zinc/21/57/27/132215727.db2.gz OSFCDVUXRSCVDQ-JOCHJYFZSA-N 0 0 353.425 4.949 1 0 FJAFRN Cc1cc2c(cc1N)N(c1ccccc1C)[C@H]1C=C([NH+](C)C)C(C)=CC1=N2 ZINC000100763111 132233177 /nfs/dbraw/zinc/23/31/77/132233177.db2.gz GRONHHASLLGOHW-QHCPKHFHSA-N 0 0 358.489 4.884 1 0 FJAFRN Cc1cc2c(cc1N)N(c1ccccc1C)[C@@H]1C=C([NH+](C)C)C(C)=CC1=N2 ZINC000100763112 132233222 /nfs/dbraw/zinc/23/32/22/132233222.db2.gz GRONHHASLLGOHW-HSZRJFAPSA-N 0 0 358.489 4.884 1 0 FJAFRN O=c1cc(N2CCOCC2)oc2c1cccc2-c1cccc(-c2ccco2)c1 ZINC000101172213 132233744 /nfs/dbraw/zinc/23/37/44/132233744.db2.gz HCSKLXGSHKTASB-UHFFFAOYSA-N 0 0 373.408 4.557 1 0 FJAFRN CC(C)(C)c1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)cc1 ZINC000040951196 136120685 /nfs/dbraw/zinc/12/06/85/136120685.db2.gz AXWNRMHVMNDHDL-UHFFFAOYSA-N 0 0 371.912 4.888 1 0 FJAFRN Cc1ccc(-c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)co2)cc1 ZINC000072100982 136141873 /nfs/dbraw/zinc/14/18/73/136141873.db2.gz SGBGSUIBGNWNOJ-UHFFFAOYSA-N 0 0 361.489 4.589 1 0 FJAFRN Cc1nn2c(nc(C)c(C)c2NCc2cccnc2)c1-c1ccc(C)cc1 ZINC000095564188 209081208 /nfs/dbraw/zinc/08/12/08/209081208.db2.gz RZIFBMOCKPIWOS-UHFFFAOYSA-N 0 0 357.461 4.637 1 0 FJAFRN COc1cc2ncnc(Nc3ccc(-c4ccc(N)cc4)cc3)c2cc1OC ZINC000095586346 209081815 /nfs/dbraw/zinc/08/18/15/209081815.db2.gz QODYJQFEHLYSCG-UHFFFAOYSA-N 0 0 372.428 4.640 1 0 FJAFRN COc1cc(Cc2c3ccccc3[nH]c2-c2cc[nH]c2)cc(OC)c1OC ZINC000095596330 209083157 /nfs/dbraw/zinc/08/31/57/209083157.db2.gz COZGDXZMYRUMLS-UHFFFAOYSA-N 0 0 362.429 4.780 1 0 FJAFRN COC(=O)Nc1ccc(Nc2ccccc2-c2ccccc2)c2nonc21 ZINC000095595560 209083349 /nfs/dbraw/zinc/08/33/49/209083349.db2.gz ZUHRTCHDPOFIRB-UHFFFAOYSA-N 0 0 360.373 4.812 1 0 FJAFRN Cc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C43CCCC3)c2)no1 ZINC000073196953 221560770 /nfs/dbraw/zinc/56/07/70/221560770.db2.gz YKONSSUUSWUEQB-UHFFFAOYSA-N 0 0 359.429 4.784 1 0 FJAFRN O=C1Nc2ccccc2C1=Cc1ccc2c(C=Cc3ccccn3)n[nH]c2c1 ZINC000096273703 222108131 /nfs/dbraw/zinc/10/81/31/222108131.db2.gz BPGUPPRJBLLMOX-JDCCHMEXSA-N 0 0 364.408 4.621 1 0 FJAFRN Nc1ncc(-c2cscn2)c2cc(-c3csc4cnccc34)oc21 ZINC000096282227 222109920 /nfs/dbraw/zinc/10/99/20/222109920.db2.gz ZSKVIBRAZAUMMI-UHFFFAOYSA-N 0 0 350.428 4.810 1 0 FJAFRN Cc1csc(-c2nc3sc(C4(c5ccccc5)CC4)cc3c(N)n2)n1 ZINC000096908912 222137522 /nfs/dbraw/zinc/13/75/22/222137522.db2.gz NEGXZKPQYUOIFO-UHFFFAOYSA-N 0 0 364.499 4.785 1 0 FJAFRN CCCCCn1c2ccccc2c2cc(C(=O)NN3CCCCC3)ncc21 ZINC000096938362 222144010 /nfs/dbraw/zinc/14/40/10/222144010.db2.gz RKDXIXHAGWSDHU-UHFFFAOYSA-N 0 0 364.493 4.510 1 0 FJAFRN O=c1cc(/C=C/c2ccccc2)oc2cc(I)ccc12 ZINC000103199529 222324442 /nfs/dbraw/zinc/32/44/42/222324442.db2.gz BVIKQEZEHUSXMX-SOFGYWHQSA-N 0 0 374.177 4.568 1 0 FJAFRN Cc1ccc2ccc3c(c2n1)Oc1ncnc(N)c1[C@H]3c1ccc(Cl)cc1 ZINC000103200347 222324783 /nfs/dbraw/zinc/32/47/83/222324783.db2.gz JJBQRIXEPJMASH-INIZCTEOSA-N 0 0 374.831 4.855 1 0 FJAFRN O=C1Nc2ccccc2C12[C@H](c1ccccc1)CC(=O)C[C@H]2c1ccccc1 ZINC000103236017 222328316 /nfs/dbraw/zinc/32/83/16/222328316.db2.gz STYWQWAMLSMLMU-VXKWHMMOSA-N 0 0 367.448 4.807 1 0 FJAFRN C[C@H](O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1 ZINC000103252370 222329766 /nfs/dbraw/zinc/32/97/66/222329766.db2.gz JTWFOVKRVUEGDP-LRDDRELGSA-N 0 0 369.358 4.556 1 0 FJAFRN O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2ccc(O)cc21 ZINC000103273344 222330359 /nfs/dbraw/zinc/33/03/59/222330359.db2.gz QAAFFJKJGBESQJ-UHFFFAOYSA-N 0 0 353.324 4.537 1 0 FJAFRN COc1ccc([C@H]2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc1 ZINC000103268666 222330508 /nfs/dbraw/zinc/33/05/08/222330508.db2.gz BGRIEJOGMWBZBP-FQEVSTJZSA-N 0 0 374.440 4.543 1 0 FJAFRN CC[C@@]1(C(=O)NCCc2ccc(Cl)c(Cl)c2)[C@H](C)C1(Cl)Cl ZINC000103272529 222330831 /nfs/dbraw/zinc/33/08/31/222330831.db2.gz FQNRASSQPGZQOB-XPTSAGLGSA-N 0 0 369.119 4.872 1 0 FJAFRN Oc1cccc(Nc2ccnc3[nH]c4ccc(Br)cc4c32)c1 ZINC000103297578 222333623 /nfs/dbraw/zinc/33/36/23/222333623.db2.gz LJADPSQLSXMRRG-UHFFFAOYSA-N 0 0 354.207 4.928 1 0 FJAFRN Fc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3ncnn32)c(Cl)c1 ZINC000101961545 222287160 /nfs/dbraw/zinc/28/71/60/222287160.db2.gz KDQMZSJCFQGRAU-INIZCTEOSA-N 0 0 361.207 4.780 1 0 FJAFRN CCSc1cc(N2C[C@H](C)O[C@@H](C)C2)nc(-c2ccccc2Cl)n1 ZINC000000631239 521734534 /nfs/dbraw/zinc/73/45/34/521734534.db2.gz RWIWHLCQBPJWNF-STQMWFEESA-N 0 0 363.914 4.523 3 0 FJAFRN CC12C[C@@](C)(C(=O)Nc3nccs3)C(c3ccccc31)c1ccccc12 ZINC000040914503 581092345 /nfs/dbraw/zinc/09/23/45/581092345.db2.gz RKZJWUOBFCJJTR-FQUBMZHMSA-N 0 0 360.482 4.943 1 0 FJAFRN