smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(F)c2)c1 ZINC000014945217 210131689 /nfs/dbraw/zinc/13/16/89/210131689.db2.gz NYCPRYBQAIILPS-UHFFFAOYSA-N 0 0 375.403 4.689 1 0 GJAFRN CC(=O)N1CCC(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1 ZINC000013861065 210096251 /nfs/dbraw/zinc/09/62/51/210096251.db2.gz JMNWUROIQQVCMZ-UHFFFAOYSA-N 0 0 387.310 4.931 1 0 GJAFRN OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1 ZINC000013814326 210091462 /nfs/dbraw/zinc/09/14/62/210091462.db2.gz XGFHEISWUSNRKE-NHCUHLMSSA-N 0 0 380.850 4.848 3 0 aggregator GJAFRN Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Cc2cccc(C)c2)cc1 ZINC000013673597 210078328 /nfs/dbraw/zinc/07/83/28/210078328.db2.gz HETWNUWNSXPLBQ-UHFFFAOYSA-N 0 0 388.496 4.739 1 0 GJAFRN Cc1cccc(Cl)c1Nc1nc2ccc(N3CCCCC3)nc2n2cncc12 ZINC000013582043 210069322 /nfs/dbraw/zinc/06/93/22/210069322.db2.gz JDMKPTIBDMBQSP-UHFFFAOYSA-N 0 0 392.894 4.973 1 0 GJAFRN COc1ccc(-c2nnc3c4ccccc4c(OCc4ccccc4)nn23)cc1 ZINC000013559965 210069151 /nfs/dbraw/zinc/06/91/51/210069151.db2.gz KRDSLYOCDNHTQW-UHFFFAOYSA-N 0 0 382.423 4.532 1 0 GJAFRN COc1ccc(-c2c(O)cc(OC)c3c2C[C@H](C)N=C3C)c2cc(C)cc(O)c12 ZINC000013359177 291141591 /nfs/dbraw/zinc/14/15/91/291141591.db2.gz CAGBCZAJHUAFBK-ZDUSSCGKSA-N 0 0 391.467 4.997 1 0 biogenic,in-vitro GJAFRN COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(OC)cc2)oc1C ZINC000004119026 209465885 /nfs/dbraw/zinc/46/58/85/209465885.db2.gz JSUBQMSCJZKHGE-UHFFFAOYSA-N 0 0 382.441 4.510 3 0 GJAFRN Cc1c(C(=O)N(C)C2CCCCC2)sc2ncnc(N3CCC(C)CC3)c12 ZINC000002924496 209398827 /nfs/dbraw/zinc/39/88/27/209398827.db2.gz QVAVIUAHGYSGAJ-UHFFFAOYSA-N 0 0 386.565 4.641 1 0 GJAFRN O=C(c1ccc(Cl)cc1)[C@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl ZINC000026010336 209241779 /nfs/dbraw/zinc/24/17/79/209241779.db2.gz JEJKUJCMWOGJHW-SFHVURJKSA-N 0 0 395.673 4.614 1 0 GJAFRN O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccccn1)Cc1ccccn1 ZINC000027983089 203835166 /nfs/dbraw/zinc/83/51/66/203835166.db2.gz RSQOHUBUVUBKMJ-UHFFFAOYSA-N 0 0 391.474 4.878 1 0 GJAFRN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000853785 203859965 /nfs/dbraw/zinc/85/99/65/203859965.db2.gz INYNTMSHRLQLEL-LAUBAEHRSA-N 0 0 395.499 4.853 1 0 GJAFRN Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CC1CCCCC1)CC(=O)N2 ZINC000002456264 203945924 /nfs/dbraw/zinc/94/59/24/203945924.db2.gz RSPSWADIDNBQDY-DEOSSOPVSA-N 0 0 394.490 4.975 1 0 GJAFRN CCOC(=O)C1=C2Nc3cccc4cccc(c43)N2C(=O)C[C@H]1c1ccccc1 ZINC000003597134 204013963 /nfs/dbraw/zinc/01/39/63/204013963.db2.gz CKUSLIVKOFRVGQ-KRWDZBQOSA-N 0 0 384.435 4.561 1 0 GJAFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CCCC[C@H]23)cc1OC ZINC000026568380 204845853 /nfs/dbraw/zinc/84/58/53/204845853.db2.gz IPBKYRYKTIGBGW-OALUTQOASA-N 0 0 384.520 4.779 1 0 GJAFRN CCOP(=O)(OCC)C(Nc1ncccc1C)P(=O)(OCC)OCC ZINC000029547159 204891082 /nfs/dbraw/zinc/89/10/82/204891082.db2.gz BHPWCKXAIGRABY-UHFFFAOYSA-N 0 0 394.345 4.618 1 0 GJAFRN c1ccc(-c2nnc3c4c(c(OCc5ccccn5)nn23)[C@@H]2CC[C@H]4CCC2)cc1 ZINC000029484833 204891515 /nfs/dbraw/zinc/89/15/15/204891515.db2.gz XXVQXGKSBMSCHX-SJORKVTESA-N 0 0 397.482 4.910 1 0 GJAFRN COc1cccc2c1CNc1c(Nc3cccc(Br)c3)ncnc1O2 ZINC000028571115 204877730 /nfs/dbraw/zinc/87/77/30/204877730.db2.gz RLYFOVPRRVWYRF-UHFFFAOYSA-N 0 0 399.248 4.709 1 0 GJAFRN CC1(C)C[C@H](NC(=O)Nc2ccccc2)c2cc(Br)ccc2O1 ZINC000036472955 205017472 /nfs/dbraw/zinc/01/74/72/205017472.db2.gz FFVXFFIFPQMXHI-HNNXBMFYSA-N 0 0 375.266 4.873 1 0 GJAFRN CCn1c(Nc2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21 ZINC000040763439 205070544 /nfs/dbraw/zinc/07/05/44/205070544.db2.gz TZXWFFPNYVBCKR-UHFFFAOYSA-N 0 0 385.349 4.799 1 0 GJAFRN CCCC(=O)O[C@H]1[C@H]2[C@@H]3C/C(C)=C\CC[C@]4(C)OC[C@H](C)[C@H](C[C@H]1C)[C@@H]2[C@@H]4O3 ZINC000040411478 205066122 /nfs/dbraw/zinc/06/61/22/205066122.db2.gz GRBBMLGQMUNLFS-RQZIBGQGSA-N 0 0 390.564 4.909 1 0 GJAFRN CC(=O)N1N=C(Nc2nc3ccc(C)cc3s2)C[C@H]1c1ccc(Cl)cc1 ZINC000045254306 205093740 /nfs/dbraw/zinc/09/37/40/205093740.db2.gz GAAOWHCKUKAUDL-INIZCTEOSA-N 0 0 384.892 4.977 1 0 GJAFRN Fc1cccc(F)c1[C@@H]1SCC(=S)N1c1ccc(Br)[nH]1 ZINC000040828069 205072269 /nfs/dbraw/zinc/07/22/69/205072269.db2.gz NNXJTTFMAIHBJT-ZDUSSCGKSA-N 0 0 375.263 4.635 1 0 GJAFRN COc1cc(/C(=C\OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000040973305 205076836 /nfs/dbraw/zinc/07/68/36/205076836.db2.gz SGAXKMWSLYUMTK-ZHZULCJRSA-N 0 0 378.424 4.818 1 0 GJAFRN Nc1ncnc2c1N=C1c3ccccc3CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 ZINC000053242958 205135454 /nfs/dbraw/zinc/13/54/54/205135454.db2.gz JWKUYYITOSCAPW-IAGOWNOFSA-N 0 0 375.863 4.562 1 0 GJAFRN Oc1ccc(Br)cc1C(=S)NCc1ccc(Cl)c(Cl)c1 ZINC000058591403 205175935 /nfs/dbraw/zinc/17/59/35/205175935.db2.gz FNKKRGWAECIFBZ-UHFFFAOYSA-N 0 0 391.117 4.927 1 0 GJAFRN CC[C@H](CO)Oc1cc2c(ncn2C(C)C)c(NCc2cc(C)cc(C)c2)c1 ZINC000061948983 205184018 /nfs/dbraw/zinc/18/40/18/205184018.db2.gz HTPGJZWIMNLUFA-LJQANCHMSA-N 0 0 381.520 4.996 3 0 GJAFRN C[C@]1(C(=O)Nc2ccccc2)CCN1C(=O)CCc1ccc(Cl)cc1Cl ZINC000061908125 205184869 /nfs/dbraw/zinc/18/48/69/205184869.db2.gz RKENEHNNEWRWTK-HXUWFJFHSA-N 0 0 391.298 4.556 3 0 GJAFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1 ZINC000064447830 205189831 /nfs/dbraw/zinc/18/98/31/205189831.db2.gz IJZDVHFKZZYNNE-QGZVFWFLSA-N 0 0 377.669 4.800 1 0 GJAFRN CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccco3)c2)[nH]1 ZINC000064512375 205189878 /nfs/dbraw/zinc/18/98/78/205189878.db2.gz KBHJILJMALXJKR-UHFFFAOYSA-N 0 0 394.431 4.845 1 0 GJAFRN O=C([O-])[C@@H]1CCC[N@@H+]([C@H]2CC[C@@]3(C2)Cc2ccccc2Oc2ccccc23)C1 ZINC000064448811 205189956 /nfs/dbraw/zinc/18/99/56/205189956.db2.gz IQNSUCJNGFOYPQ-IMWIBFENSA-N 0 0 377.484 4.622 1 0 GJAFRN O=c1[nH]nc(-c2ccnc(Nc3ccccc3)c2)n1-c1ccc2ccccc2c1 ZINC000066259486 205240699 /nfs/dbraw/zinc/24/06/99/205240699.db2.gz ZRSKGCIFXQCBBO-UHFFFAOYSA-N 0 0 379.423 4.519 1 0 GJAFRN O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1c(F)cccc1F ZINC000068267187 205272803 /nfs/dbraw/zinc/27/28/03/205272803.db2.gz SOVZJLPDHNBNIT-UHFFFAOYSA-N 0 0 386.304 4.710 1 0 GJAFRN FC(F)(F)c1ccc(CNc2nnnn2-c2cccc(Cl)c2Cl)cc1 ZINC000071331113 205281567 /nfs/dbraw/zinc/28/15/67/205281567.db2.gz YUPDBYJLMLOBGH-UHFFFAOYSA-N 0 0 388.180 4.600 1 0 GJAFRN CCCN(CCC)c1nc2c(c(-c3c(C)cc(C)cc3C)c(C)n2C)c(=O)n1C ZINC000071329663 205281872 /nfs/dbraw/zinc/28/18/72/205281872.db2.gz YJJWTYBCQTVPNB-UHFFFAOYSA-N 0 0 394.563 4.799 1 0 GJAFRN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@@H](C1CCCCC1)C2 ZINC000072136676 205308600 /nfs/dbraw/zinc/30/86/00/205308600.db2.gz LWQXCNBRBXZHDG-NVXWUHKLSA-N 0 0 376.909 4.697 3 0 GJAFRN CNc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1 ZINC000084653965 205397466 /nfs/dbraw/zinc/39/74/66/205397466.db2.gz NPHISIWOTZMYIW-UHFFFAOYSA-N 0 0 375.925 4.806 1 0 GJAFRN Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 ZINC000084711403 205399087 /nfs/dbraw/zinc/39/90/87/205399087.db2.gz YLQZACBCJBUTDN-UHFFFAOYSA-N 0 0 398.466 4.622 1 0 GJAFRN CC(=O)Oc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 ZINC000095597968 205502995 /nfs/dbraw/zinc/50/29/95/205502995.db2.gz WKGJZJJNZUPMAV-UHFFFAOYSA-N 0 0 393.389 4.963 1 0 GJAFRN O=c1ncn(Cc2ccccc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12 ZINC000096923007 205577470 /nfs/dbraw/zinc/57/74/70/205577470.db2.gz VBMNPKPWCQHACT-UHFFFAOYSA-N 0 0 397.356 4.651 1 0 GJAFRN COc1nn([C@@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1 ZINC000103287182 205645622 /nfs/dbraw/zinc/64/56/22/205645622.db2.gz VIOUIMQQZZCOFQ-KRWDZBQOSA-N 0 0 387.439 4.924 1 0 GJAFRN O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)N=C2SCCCN12 ZINC000169329795 211635405 /nfs/dbraw/zinc/63/54/05/211635405.db2.gz STEMEZOWSYEKBF-PDGQHHTCSA-N 0 0 384.888 4.595 1 0 GJAFRN O=C(Nc1ccccn1)c1c2c(sc1NC(=O)c1ccccc1F)CCCC2 ZINC000103239381 211425079 /nfs/dbraw/zinc/42/50/79/211425079.db2.gz KMIQXLBYQPRXHN-UHFFFAOYSA-N 0 0 395.459 4.666 1 0 GJAFRN O=c1nc(-c2c(F)cccc2Cl)sn1-c1ccc(OC(F)(F)F)cc1 ZINC000103200231 211423089 /nfs/dbraw/zinc/42/30/89/211423089.db2.gz ALITXRMOPBQMAP-UHFFFAOYSA-N 0 0 390.745 4.652 1 0 GJAFRN CCCOc1ccccc1-c1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)no1 ZINC000096911092 211351075 /nfs/dbraw/zinc/35/10/75/211351075.db2.gz RIXLFUGVKSPBOE-UHFFFAOYSA-N 0 0 380.488 4.829 1 0 GJAFRN COc1cc(/C=C/c2nnc(-c3ccc(F)cc3Cl)o2)cc(OC)c1OC ZINC000096284421 211331180 /nfs/dbraw/zinc/33/11/80/211331180.db2.gz OLPJOEZEYXDIIC-QPJJXVBHSA-N 0 0 390.798 4.725 1 0 GJAFRN COc1cc(Sc2c3ccccc3[nH]c2-c2ncc[nH]2)cc(OC)c1OC ZINC000095593165 211281050 /nfs/dbraw/zinc/28/10/50/211281050.db2.gz JJOSFFPJULJWTR-UHFFFAOYSA-N 0 0 381.457 4.735 1 0 GJAFRN O=C(Nc1nc(-c2ccccc2)nc2cn(-c3ccccc3)nc21)c1ccccc1 ZINC000095581028 211278202 /nfs/dbraw/zinc/27/82/02/211278202.db2.gz HEESOUVUMWQTLP-UHFFFAOYSA-N 0 0 391.434 4.735 1 0 GJAFRN Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1 ZINC000095570441 211277870 /nfs/dbraw/zinc/27/78/70/211277870.db2.gz KNEOAOVMDUDEPK-UHFFFAOYSA-N 0 0 399.825 4.789 3 0 GJAFRN O=C(Nc1nccs1)c1cccc2[nH]c(-c3cccc(C(F)(F)F)c3)nc21 ZINC000095552313 211276491 /nfs/dbraw/zinc/27/64/91/211276491.db2.gz BWJUPIMOAWVLFJ-UHFFFAOYSA-N 0 0 388.374 4.958 1 0 GJAFRN O=C1Nc2ccc(Cl)cc2/C1=C/c1c(-c2ccccn2)nc2sccn12 ZINC000084730103 211174663 /nfs/dbraw/zinc/17/46/63/211174663.db2.gz LOIPEDUQTFUWOW-RAXLEYEMSA-N 0 0 378.844 4.604 1 0 GJAFRN O=C1Nc2cc(Cl)ccc2/C1=C\c1c(-c2ccccn2)nc2sccn12 ZINC000084708357 211173998 /nfs/dbraw/zinc/17/39/98/211173998.db2.gz OPDZERRVCATQRQ-JLHYYAGUSA-N 0 0 378.844 4.604 1 0 GJAFRN Cc1cc2nc(n1)Nc1cccc(c1)CN(C)C/C=C/CCOc1cccc-2c1 ZINC000073198079 211125767 /nfs/dbraw/zinc/12/57/67/211125767.db2.gz KEQKYXVIVJFQSZ-ONEGZZNKSA-N 0 0 386.499 4.966 1 0 GJAFRN Cc1noc(NC(=O)N2CCC3(C[C@H](c4cccc(Cl)c4)CO3)CC2)c1C ZINC000073161877 211124600 /nfs/dbraw/zinc/12/46/00/211124600.db2.gz IWMGRDUCVCBGFV-INIZCTEOSA-N 0 0 389.883 4.515 1 0 GJAFRN CCOC(=O)c1cnn2c(NC3CCCCC3)c(-c3ccc(Cl)cc3)[nH]c12 ZINC000073160419 211124408 /nfs/dbraw/zinc/12/44/08/211124408.db2.gz VPTUHQTYSHDYNX-UHFFFAOYSA-N 0 0 386.883 4.904 1 0 GJAFRN COc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1cncs1 ZINC000072176932 211082413 /nfs/dbraw/zinc/08/24/13/211082413.db2.gz UEZKLVJCHCGFOJ-QGZVFWFLSA-N 0 0 399.903 4.844 1 0 GJAFRN O=C1COc2ccc(-c3[nH]c(-c4ccc(F)cc4)nc3-c3ccccc3)cc2N1 ZINC000072119946 211071719 /nfs/dbraw/zinc/07/17/19/211071719.db2.gz DRELWHPZGZFAAN-UHFFFAOYSA-N 0 0 385.398 4.881 1 0 GJAFRN OCc1cn(Cc2ccc(Br)c(Br)c2)c2ccccc12 ZINC000071316791 211046011 /nfs/dbraw/zinc/04/60/11/211046011.db2.gz SCUBRRVYJFLUIP-UHFFFAOYSA-N 0 0 395.094 4.707 1 0 GJAFRN O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21 ZINC000071330411 211046028 /nfs/dbraw/zinc/04/60/28/211046028.db2.gz IPQBNXNMXNNORV-ZWSUVBHBSA-N 0 0 386.495 4.527 1 0 GJAFRN CCN(CC)c1ccc2c(c1)Oc1ncnc(N)c1[C@H]2c1ccc(Cl)cc1 ZINC000066105034 211002627 /nfs/dbraw/zinc/00/26/27/211002627.db2.gz LDDJGWLRRDVTIF-SFHVURJKSA-N 0 0 380.879 4.844 1 0 GJAFRN CN1CC[C@H](NC(=O)Nc2cccc3n[nH]cc32)c2ccc(C(C)(C)C)cc21 ZINC000066079718 211000886 /nfs/dbraw/zinc/00/08/86/211000886.db2.gz KPCFWSVQPNEWBB-SFHVURJKSA-N 0 0 377.492 4.563 1 0 GJAFRN CC(=O)c1cccc(NC(=O)[C@H]2Cc3c(nccc3-c3ccc(Cl)cc3)O2)c1 ZINC000061903395 210930964 /nfs/dbraw/zinc/93/09/64/210930964.db2.gz YZBKWRJHLKAHTC-HXUWFJFHSA-N 0 0 392.842 4.547 3 0 GJAFRN O=C(N1CCC[C@H](c2nc(-c3ccccc3)no2)C1)C12CC3CC(CC(C3)C1)C2 ZINC000035281374 210679359 /nfs/dbraw/zinc/67/93/59/210679359.db2.gz OHVVGYPVCJINME-BSFBHTCNSA-N 0 0 391.515 4.659 1 0 GJAFRN Cc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C(=O)OC(C)C)CCCC3 ZINC000028968871 210538824 /nfs/dbraw/zinc/53/88/24/210538824.db2.gz KHPNJTJAWHKVIL-UHFFFAOYSA-N 0 0 375.472 4.631 1 0 GJAFRN O=C1C[C@H](O)C[C@@H](/C=C/c2cnc3ccccc3c2Sc2ccc(F)cc2)O1 ZINC000028875997 210536229 /nfs/dbraw/zinc/53/62/29/210536229.db2.gz YGIXJECPGCHVGI-QQQVMXRDSA-N 0 0 395.455 4.605 1 0 GJAFRN CC(C)CN1C(=O)CS[C@H]1c1ccncc1-c1ccc(Br)cc1 ZINC000028819650 210534250 /nfs/dbraw/zinc/53/42/50/210534250.db2.gz AAVFOEZVLSCOIZ-SFHVURJKSA-N 0 0 391.334 4.741 1 0 GJAFRN COc1ccc(CN2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cc1O ZINC000019637931 210277588 /nfs/dbraw/zinc/27/75/88/210277588.db2.gz FQQWOZZOFWOYHD-XMMPIXPASA-N 0 0 391.467 4.545 1 0 GJAFRN O=C1C[C@H](O)C[C@@H](C[C@@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1 ZINC000027981287 221663499 /nfs/dbraw/zinc/66/34/99/221663499.db2.gz YUWQCFRCQVGNKQ-BFQNTYOBSA-N 0 0 381.230 4.701 1 0 in-vitro GJAFRN Fc1ccc2c(c1)sc1nc(-c3ccc(I)cc3)cn21 ZINC000071332960 222182180 /nfs/dbraw/zinc/18/21/80/222182180.db2.gz CTGRQWBIKOBQOH-UHFFFAOYSA-N 0 0 394.212 4.960 1 0 GJAFRN Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2 ZINC000073224290 222268992 /nfs/dbraw/zinc/26/89/92/222268992.db2.gz ZRQBUFWZLIUDMG-UHFFFAOYSA-N 0 0 379.485 4.737 1 0 in-vitro GJAFRN CC(C)=CC[C@H](O)/C(C)=C\[C@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1 ZINC000014825468 571725471 /nfs/dbraw/zinc/72/54/71/571725471.db2.gz NFXNEAJDYTXPLG-UXCFZXFXSA-N 0 0 398.499 4.533 1 0 endogenous,in-man GJAFRN CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@@H](C(C)C)C=C[C@@]1(C)O2 ZINC000015210059 574413878 /nfs/dbraw/zinc/41/38/78/574413878.db2.gz YGCRQAOHADEOEC-JIQFQSSQSA-N 0 0 386.488 4.681 1 0 endogenous,in-man GJAFRN O=C1C[C@H](O)C[C@H](C[C@@H]2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1 ZINC000027981293 581099553 /nfs/dbraw/zinc/09/95/53/581099553.db2.gz YUWQCFRCQVGNKQ-XHBSWPGZSA-N 0 0 381.230 4.701 1 0 in-vitro GJAFRN COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@@H](O)[C@@H]2C(C)C)ccc1O ZINC000015254218 210154999 /nfs/dbraw/zinc/15/49/99/210154999.db2.gz OLJDCWYDXLXFJK-QNVKQDDRSA-N 0 0 388.504 4.636 1 0 GJAFRN CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC[C@@]1(CC[C@H]3C[C@@H]1C3(C)C)O2 ZINC000015209942 210154463 /nfs/dbraw/zinc/15/44/63/210154463.db2.gz XREJXBXJCWWRFP-OLJPZDALSA-N 0 0 386.488 4.659 1 0 GJAFRN COc1ccccc1-c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn21 ZINC000014961308 210134738 /nfs/dbraw/zinc/13/47/38/210134738.db2.gz DTVJMDGVZOSSLI-UHFFFAOYSA-N 0 0 386.386 4.866 1 0 GJAFRN Cc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013814644 210091259 /nfs/dbraw/zinc/09/12/59/210091259.db2.gz 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Cc1ccc(-c2[nH]c(C(=O)NC[C@H]3CCCO3)cc3c4ccccc4nc2-3)cc1 ZINC000102714920 205634442 /nfs/dbraw/zinc/63/44/42/205634442.db2.gz NBONCKXCKGSEAW-QGZVFWFLSA-N 0 0 385.467 4.552 1 0 GJAFRN COc1cccc(-c2cc3n(n2)c2cc(-c4ccccc4)ccc2c(=O)n3C)c1 ZINC000169350937 205829390 /nfs/dbraw/zinc/82/93/90/205829390.db2.gz IIONECRBANEPBZ-UHFFFAOYSA-N 0 0 381.435 4.529 1 0 GJAFRN CCC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCc1ccoc1 ZINC000169310296 211633867 /nfs/dbraw/zinc/63/38/67/211633867.db2.gz WRGBXVVSPJQVPJ-RZUBCFFCSA-N 0 0 376.493 4.525 1 0 GJAFRN CC(C)C[C@H]1CN(C(=O)c2cccc(-c3ccccc3)c2)[C@@H](CC(C)C)C(=O)N1 ZINC000103267070 211425852 /nfs/dbraw/zinc/42/58/52/211425852.db2.gz GUWUZAGCGOSLQV-GOTSBHOMSA-N 0 0 392.543 4.755 1 0 GJAFRN Cc1cnc(Nc2ccc3n[nH]cc3c2)nc1-c1ccc(OC(F)(F)F)cc1 ZINC000103241216 211424097 /nfs/dbraw/zinc/42/40/97/211424097.db2.gz SUXNDHDEEQFXQA-UHFFFAOYSA-N 0 0 385.349 4.971 1 0 GJAFRN Cc1cccc(-n2cnc3cc(C(=O)N4CCC[C@H](C(F)(F)F)C4)ccc32)c1 ZINC000103226022 211424053 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FC(F)(F)c1ccc(OC2[C@@H](n3ccnc3)CCC[C@@H]2n2ccnc2)cc1 ZINC000040865887 205073642 /nfs/dbraw/zinc/07/36/42/205073642.db2.gz DNBQVPSYYPANAF-IRXDYDNUSA-N 0 0 376.382 4.512 1 0 GJAFRN O=C(Nc1ccc2c(c1)CCC(F)(F)[C@@H]2O)c1cc2cc(Cl)ccc2[nH]1 ZINC000040862061 205073819 /nfs/dbraw/zinc/07/38/19/205073819.db2.gz OHJPBYMXOSKCAK-QGZVFWFLSA-N 0 0 376.790 4.689 1 0 GJAFRN CON1c2ccccc2[C@@]2(CN=C(SC)S2)[C@H]1Nc1ccc(C)c(C)c1 ZINC000040879670 205074582 /nfs/dbraw/zinc/07/45/82/205074582.db2.gz JNPIRDRKEBVQJN-ICSRJNTNSA-N 0 0 385.558 4.784 1 0 GJAFRN COc1ccc(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(Cl)cc32)cc1 ZINC000040896110 205074748 /nfs/dbraw/zinc/07/47/48/205074748.db2.gz WAZQGAQDJSTRRR-INIZCTEOSA-N 0 0 376.909 4.937 1 0 GJAFRN COc1cc2c(cc1OC)C(=O)N1C=C(/C=C/c3ccc(Cl)cc3)C[C@H]1C=N2 ZINC000049807476 205130868 /nfs/dbraw/zinc/13/08/68/205130868.db2.gz PBOBIESIUKLWOO-IDOMTICXSA-N 0 0 394.858 4.885 1 0 GJAFRN C[C@]1(C(=O)Nc2cnc3ccccc3c2)CCN1Cc1ccc2ccccc2c1 ZINC000061906019 205183293 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UFCXUUIZIMGORH-CYFREDJKSA-N 0 0 377.484 4.622 1 0 GJAFRN CCCCCOc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4 ZINC000072116776 205305813 /nfs/dbraw/zinc/30/58/13/205305813.db2.gz OOMFRVBVQKBFTO-GOSISDBHSA-N 0 0 395.499 4.745 1 0 GJAFRN O=c1cc(CN(c2cccc(Cl)c2)c2cncnc2)c2ccc(F)c(F)c2[nH]1 ZINC000082153372 205389990 /nfs/dbraw/zinc/38/99/90/205389990.db2.gz PIIVPLCXXVONIY-UHFFFAOYSA-N 0 0 398.800 4.588 1 0 GJAFRN O=C1C[C@@H](c2nc(-c3cccc(F)c3)no2)CN1c1ccc(Cl)c(Cl)c1 ZINC000084688214 205398343 /nfs/dbraw/zinc/39/83/43/205398343.db2.gz PUTREMCPCDHEAC-LLVKDONJSA-N 0 0 392.217 4.703 1 0 GJAFRN COc1cc(C(F)(F)F)cc2c1nnc1c(C)nc(-c3cccc(F)c3C)n12 ZINC000084687779 205399012 /nfs/dbraw/zinc/39/90/12/205399012.db2.gz SUMRAEKZGBJUHZ-UHFFFAOYSA-N 0 0 390.340 4.728 1 0 GJAFRN CCOc1ccc(/C(c2nc3ccccc3[nH]2)=C2/c3ccccc3NC2=O)cc1 ZINC000084739125 205399320 /nfs/dbraw/zinc/39/93/20/205399320.db2.gz BXADOGJZVJFOMU-QURGRASLSA-N 0 0 381.435 4.873 1 0 GJAFRN CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1ccc2c(c1)OCO2)OCO3 ZINC000100644496 205609795 /nfs/dbraw/zinc/60/97/95/205609795.db2.gz RNWISTFMMHUEEQ-OAQYLSRUSA-N 0 0 391.423 4.994 1 0 GJAFRN CCOC(=O)C(c1nc2ccccc2[nH]1)n1c2ccccc2nc1-c1ccco1 ZINC000103047795 205640579 /nfs/dbraw/zinc/64/05/79/205640579.db2.gz KTDFUJQZKYHISW-ZBJSNUHESA-N 0 0 386.411 4.942 1 0 GJAFRN COc1ccc([C@@H]2[C@@H](C)[C@H]3[C@@H]2c2c(=O)[nH]c4ccccc4c2OC3(C)C)cc1F ZINC000169334498 205827876 /nfs/dbraw/zinc/82/78/76/205827876.db2.gz OERYGHRZGYQIJF-MJRZITLZSA-N 0 0 393.458 4.980 1 0 GJAFRN COC(=O)[C@H]1c2c3ccccc3n(C)c2[C@H]2[C@@H]1c1ccccc1[C@@H](OC)[C@@H]2C ZINC000169342251 211635879 /nfs/dbraw/zinc/63/58/79/211635879.db2.gz WTPSPZIZXKPPLJ-IFSCGKOESA-N 0 0 375.468 4.653 1 0 GJAFRN O=C(Nc1ccnc(NC(=O)C2CCCC2)c1)c1c(Cl)cccc1Cl ZINC000096282844 211329391 /nfs/dbraw/zinc/32/93/91/211329391.db2.gz DKCKMGPXTTZSPP-UHFFFAOYSA-N 0 0 378.259 4.769 1 0 GJAFRN CCCC[C@@H]1CN2[C@@H](c3ccc(Br)cc3)[C@H](C)CC[C@H]2C(=O)O1 ZINC000096017959 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211278117 /nfs/dbraw/zinc/27/81/17/211278117.db2.gz HDYSNAMHCVSFKN-UHFFFAOYSA-N 0 0 376.416 4.519 1 0 GJAFRN Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CCC2)n1 ZINC000084669833 211172082 /nfs/dbraw/zinc/17/20/82/211172082.db2.gz ZAJGNGILMGFMHC-UHFFFAOYSA-N 0 0 396.541 4.586 1 0 GJAFRN CCOC(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)c3ncccc23)cc1 ZINC000072323297 211090251 /nfs/dbraw/zinc/09/02/51/211090251.db2.gz RBRWBNNNIQFSKS-UHFFFAOYSA-N 0 0 399.450 4.514 2 0 GJAFRN Cc1cc(-c2cc(F)cc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cnccn1 ZINC000072176740 211082393 /nfs/dbraw/zinc/08/23/93/211082393.db2.gz QNPYBAHSSMSVTI-FQEVSTJZSA-N 0 0 396.853 4.617 1 0 GJAFRN COc1cccc(-c2cnc(N)nc2-c2c[nH]c3ccc(Br)cc32)c1 ZINC000072108038 211069348 /nfs/dbraw/zinc/06/93/48/211069348.db2.gz VSHYUOKXZPCJBR-UHFFFAOYSA-N 0 0 395.260 4.645 1 0 GJAFRN C[C@@H](c1c[nH]c2ccc(I)cc21)N(O)Cc1ccccc1 ZINC000071332611 211046392 /nfs/dbraw/zinc/04/63/92/211046392.db2.gz CJWJMVXMLUGLHW-LBPRGKRZSA-N 0 0 392.240 4.725 1 0 GJAFRN 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Cc1ccn2c(c1)nc(-c1cc3cc(C)ccc3[nH]c1=O)c2NCc1ccco1 ZINC000008579072 204280083 /nfs/dbraw/zinc/28/00/83/204280083.db2.gz YKFYLMFDHXWGDC-UHFFFAOYSA-N 0 0 384.439 4.665 3 0 GJAFRN O=C(c1ccccc1Cl)N1CCN(c2ccnc3cc(Cl)ccc32)CC1 ZINC000008040609 204260801 /nfs/dbraw/zinc/26/08/01/204260801.db2.gz QCINPJGFXLJBMQ-UHFFFAOYSA-N 0 0 386.282 4.504 1 0 GJAFRN CCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2cccnc2-n2cccc21 ZINC000013491320 204491068 /nfs/dbraw/zinc/49/10/68/204491068.db2.gz QKWMMSJSFWASJB-UHFFFAOYSA-N 0 0 389.455 4.877 1 0 GJAFRN CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@@H](C(=O)c4ccc[nH]4)[C@@]3(C)CC[C@@H]12 ZINC000026388487 204842824 /nfs/dbraw/zinc/84/28/24/204842824.db2.gz OWMWQKPUPFZUNE-RWGCZEEPSA-N 0 0 382.548 4.677 1 0 GJAFRN Cc1ccn(-c2cc(F)ccc2C(=O)N2Cc3cccnc3Nc3ccccc32)n1 ZINC000028568823 204876653 /nfs/dbraw/zinc/87/66/53/204876653.db2.gz IXSIYIKKXPPUNR-UHFFFAOYSA-N 0 0 399.429 4.619 1 0 GJAFRN Clc1ccccc1Cn1nnc2c1nc(-c1ccccc1)nc2NC1CCC1 ZINC000028642889 204878792 /nfs/dbraw/zinc/87/87/92/204878792.db2.gz UARCTPWQDLKZQB-UHFFFAOYSA-N 0 0 390.878 4.554 1 0 GJAFRN CCCCn1c(=O)c(C(=O)NC(C)(C)c2ccccc2)cc2c1CCCCCC2 ZINC000038308421 205036261 /nfs/dbraw/zinc/03/62/61/205036261.db2.gz XKQLZFUAJDEKLK-UHFFFAOYSA-N 0 0 394.559 4.973 1 0 GJAFRN Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c43)c(F)c2)c1 ZINC000038331212 205036481 /nfs/dbraw/zinc/03/64/81/205036481.db2.gz QDOBTYVGPGFRCM-UHFFFAOYSA-N 0 0 375.407 4.904 1 0 GJAFRN O=C(Nc1cc2c(cc1F)[C@H](O)C(F)(F)CC2)c1cc2cc(Cl)ccc2[nH]1 ZINC000040379863 205062167 /nfs/dbraw/zinc/06/21/67/205062167.db2.gz DNJDNDACBMWVBX-KRWDZBQOSA-N 0 0 394.780 4.828 1 0 GJAFRN O=C(Nc1ccccc1F)Nc1ncnc2c1sc(=S)n2-c1ccccc1 ZINC000045319645 205094328 /nfs/dbraw/zinc/09/43/28/205094328.db2.gz JQVPZWINMVBGDW-UHFFFAOYSA-N 0 0 397.460 4.995 1 0 GJAFRN Nc1ncc2[nH]cc(-c3cc4c[nH]nc4c(-c4cc5ccccc5s4)c3)c2n1 ZINC000045338811 205096141 /nfs/dbraw/zinc/09/61/41/205096141.db2.gz UFEDSAVXRGQCQV-UHFFFAOYSA-N 0 0 382.452 4.965 1 0 GJAFRN CC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1nc(-c2ccccc2)c[nH]1 ZINC000040894473 205074023 /nfs/dbraw/zinc/07/40/23/205074023.db2.gz KJMYNXCUPUOUFZ-KRWDZBQOSA-N 0 0 396.516 4.544 1 0 GJAFRN CCOc1ccc2c(C)c(C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1 ZINC000053313538 205134943 /nfs/dbraw/zinc/13/49/43/205134943.db2.gz VQUHXDSONWFRBG-UHFFFAOYSA-N 0 0 386.469 4.865 1 0 GJAFRN COc1ccc(-c2c(-c3cc(Cl)c(OC)c(OC)c3)ncn2C)cc1F ZINC000064409154 205189250 /nfs/dbraw/zinc/18/92/50/205189250.db2.gz MRYYDJDUPQHSQM-UHFFFAOYSA-N 0 0 376.815 4.572 1 0 GJAFRN O=C([O-])[C@@]1(F)CCC[N@@H+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1 ZINC000064454115 205189983 /nfs/dbraw/zinc/18/99/83/205189983.db2.gz UOSUQZZICNGJPM-IEZKXTBUSA-N 0 0 393.502 4.513 1 0 GJAFRN Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C/C=C/c1ccccc1 ZINC000064479877 205191004 /nfs/dbraw/zinc/19/10/04/205191004.db2.gz UQUNYMHNTSPLIC-RMKNXTFCSA-N 0 0 377.451 4.942 1 0 GJAFRN C[C@H](c1c[nH]c2ccc(I)cc21)N(O)Cc1ccccc1 ZINC000071332613 205282154 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FC(F)(F)c1cc(Nc2nccc(-c3cnn4ncccc34)n2)ccc1Cl ZINC000013582596 210070274 /nfs/dbraw/zinc/07/02/74/210070274.db2.gz FGECJLIFPRCLCB-UHFFFAOYSA-N 0 0 390.756 4.602 1 0 GJAFRN CCOC(=O)[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013470744 210063021 /nfs/dbraw/zinc/06/30/21/210063021.db2.gz RFDCXOHZVYCSJT-OAQYLSRUSA-N 0 0 379.456 4.966 1 0 GJAFRN CCc1cccc(C)c1NC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@H](C)C2 ZINC000006877117 209701278 /nfs/dbraw/zinc/70/12/78/209701278.db2.gz ANZCJJWPDYXHAJ-CYBMUJFWSA-N 0 0 396.874 4.559 1 0 GJAFRN O[C@@]1(C23CC4CC(CC(C4)C2)C3)CSC[C@@]1(O)C12CC3CC(CC(C3)C1)C2 ZINC000005566582 209603232 /nfs/dbraw/zinc/60/32/32/209603232.db2.gz RMQKGNULRWIFRE-VBDPWLIBSA-N 0 0 388.617 4.628 1 0 GJAFRN CCC/C=C1/OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@]31OC(=O)C2=C1CCC=C2 ZINC000095912853 291140735 /nfs/dbraw/zinc/14/07/35/291140735.db2.gz WEQUVWKUIZCSNI-VDFTZPGWSA-N 0 0 380.484 4.922 1 0 biogenic,in-vitro GJAFRN Cn1c2ccccc2c2cc(N3CCCC3)c3c(c21)C(=O)N(c1ccccc1)C3=O ZINC000001641863 209335803 /nfs/dbraw/zinc/33/58/03/209335803.db2.gz CEGNVJCRFJMKDK-UHFFFAOYSA-N 0 0 395.462 4.732 1 0 GJAFRN COc1c(/C=C/C(C)(C)OC)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2 ZINC000001484081 209330831 /nfs/dbraw/zinc/33/08/31/209330831.db2.gz JZRZUVUPQOWUMF-CMDGGOBGSA-N 0 0 384.428 4.610 1 0 GJAFRN Clc1ccc(C(c2ccc(Cl)cc2)(c2cncnc2)n2ccnc2)cc1 ZINC000005117175 209231086 /nfs/dbraw/zinc/23/10/86/209231086.db2.gz PWNCFCILBAAISL-UHFFFAOYSA-N 0 0 381.266 4.820 1 0 GJAFRN CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)c(C)s1 ZINC000001366409 203902689 /nfs/dbraw/zinc/90/26/89/203902689.db2.gz YJIFWLHVSPRMJN-UHFFFAOYSA-N 0 0 397.544 4.792 3 0 GJAFRN CC(C)c1ccc(Cn2ccc3c2ccc2nc(N(C)C4CC4)nc(N)c32)cc1 ZINC000001490300 203912280 /nfs/dbraw/zinc/91/22/80/203912280.db2.gz MNFAOEQXSOWASB-UHFFFAOYSA-N 0 0 385.515 4.937 1 0 GJAFRN O=C1Nc2c(COc3ccccc3Cl)ccnc2N(C2CC2)c2ncccc21 ZINC000005933961 204156891 /nfs/dbraw/zinc/15/68/91/204156891.db2.gz BWGVLNTWNOZOPX-UHFFFAOYSA-N 0 0 392.846 4.575 1 0 GJAFRN O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCCCCC1 ZINC000013553601 204494182 /nfs/dbraw/zinc/49/41/82/204494182.db2.gz WICHEWMMXFCTKI-UHFFFAOYSA-N 0 0 399.347 4.953 1 0 GJAFRN C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2-n2c(Br)nnc21 ZINC000039247018 205041218 /nfs/dbraw/zinc/04/12/18/205041218.db2.gz VUCWPORAJVYUHK-JTQLQIEISA-N 0 0 387.668 4.595 1 0 GJAFRN Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c21 ZINC000038495970 205036749 /nfs/dbraw/zinc/03/67/49/205036749.db2.gz MIHYJIQBKUKKMZ-UHFFFAOYSA-N 0 0 379.807 4.769 1 0 GJAFRN Cc1nn2c(/C=C3/C(=O)Nc4ccccc43)c(-c3ccc(Cl)cc3)nc2s1 ZINC000040393823 205062091 /nfs/dbraw/zinc/06/20/91/205062091.db2.gz YLLMBFRLPCWIHH-XNTDXEJSSA-N 0 0 392.871 4.912 1 0 GJAFRN COc1cc2ncnc(Nc3ccc(Br)c(Cl)c3)c2cc1OC ZINC000045192058 205092670 /nfs/dbraw/zinc/09/26/70/205092670.db2.gz VSBAVVMLPKAQSZ-UHFFFAOYSA-N 0 0 394.656 4.807 1 0 GJAFRN O=C1NC(=O)C(=Cc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)S1 ZINC000045319767 205094480 /nfs/dbraw/zinc/09/44/80/205094480.db2.gz DAENPSRIWBYLLN-NVNXTCNLSA-N 0 0 397.349 4.747 1 0 GJAFRN Nc1nc2[nH]c(CCc3ccccc3)cc2c(Nc2ccc(F)c(Cl)c2)n1 ZINC000040833828 205072700 /nfs/dbraw/zinc/07/27/00/205072700.db2.gz YQKMPOKWRHBWLE-UHFFFAOYSA-N 0 0 381.842 4.861 1 0 GJAFRN COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1ccnc1 ZINC000040896013 205074538 /nfs/dbraw/zinc/07/45/38/205074538.db2.gz GKWLLLGHRAPCSY-IBGZPJMESA-N 0 0 394.272 4.840 1 0 GJAFRN C[C@@H](O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1 ZINC000049037168 205126099 /nfs/dbraw/zinc/12/60/99/205126099.db2.gz VARRTAZUISVFHX-FYCOFBDGSA-N 0 0 382.456 4.882 1 0 GJAFRN COc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)c(Cl)c3)=NN2C(C)=O)c1 ZINC000053313786 205134733 /nfs/dbraw/zinc/13/47/33/205134733.db2.gz AUUDLJVRYOAHGV-IBGZPJMESA-N 0 0 393.270 4.708 1 0 GJAFRN Nc1ncnc2sc3c(c21)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3 ZINC000063298124 205185758 /nfs/dbraw/zinc/18/57/58/205185758.db2.gz LRLDYTTWQIFWBD-UHFFFAOYSA-N 0 0 387.468 4.683 1 0 GJAFRN O=C(Nc1cccnc1)N1CCc2cccnc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000059185610 205178361 /nfs/dbraw/zinc/17/83/61/205178361.db2.gz GFCKYRRYSOERHO-LJQANCHMSA-N 0 0 398.388 4.675 1 0 GJAFRN C[C@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(nccc2-c2ccccc2)O1 ZINC000061908258 205184636 /nfs/dbraw/zinc/18/46/36/205184636.db2.gz NKMVJFTUUVHIAD-OAQYLSRUSA-N 0 0 382.822 4.873 3 0 GJAFRN Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3F)CC2)nc2ncccc21 ZINC000071317979 205281318 /nfs/dbraw/zinc/28/13/18/205281318.db2.gz KOJZZXZYGJZWMH-UHFFFAOYSA-N 0 0 392.400 4.506 1 0 GJAFRN COc1cccc(-c2cnc(N)nc2-c2c[nH]c3cc(Br)ccc32)c1 ZINC000072140929 205309083 /nfs/dbraw/zinc/30/90/83/205309083.db2.gz BKBCRSVWCIXPKU-UHFFFAOYSA-N 0 0 395.260 4.645 1 0 GJAFRN Cc1noc(C)c1-c1ccc2c(c1)ncc(C(=O)N(C)C)c2Nc1ccccc1 ZINC000084633770 205397230 /nfs/dbraw/zinc/39/72/30/205397230.db2.gz MUVYXKVWBXGOKB-UHFFFAOYSA-N 0 0 386.455 4.952 1 0 GJAFRN CC[C@H](COC)n1c2ccnc(-c3ccc(Cl)cc3Cl)c2nc(C)c1=O ZINC000084671863 205397685 /nfs/dbraw/zinc/39/76/85/205397685.db2.gz ICYSJJKETKNVBM-CYBMUJFWSA-N 0 0 392.286 4.671 1 0 GJAFRN CCCc1nnc2sc(-c3c[nH]nc3-c3ccc(Cl)cc3Cl)nn12 ZINC000103206446 205643780 /nfs/dbraw/zinc/64/37/80/205643780.db2.gz PXLYUHHRLBJFKL-UHFFFAOYSA-N 0 0 379.276 4.502 1 0 GJAFRN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CSc1nnc2c3ccccc3[nH]c2n1 ZINC000012623293 205878379 /nfs/dbraw/zinc/87/83/79/205878379.db2.gz GZLLUFUUOFHFEG-VBQJREDUSA-N 0 0 398.532 4.602 1 0 GJAFRN Cc1cc(N2C(=O)CS[C@@H]2c2c(F)cccc2F)nc(C)c1Br ZINC000169351041 211637419 /nfs/dbraw/zinc/63/74/19/211637419.db2.gz KEZLIWGKUPJLMG-MRXNPFEDSA-N 0 0 399.260 4.518 1 0 GJAFRN Cc1nn(-c2ccccn2)c2c1[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000102753046 211414885 /nfs/dbraw/zinc/41/48/85/211414885.db2.gz NVNJSLNHYRZQJV-FQEVSTJZSA-N 0 0 385.471 4.821 1 0 GJAFRN CCOC(=O)C(C(=O)Nc1ccccc1Cl)=C1NC(C)(C)Cc2ccccc21 ZINC000102596054 211412577 /nfs/dbraw/zinc/41/25/77/211412577.db2.gz PDGSHVHJZOTLHO-DYTRJAOYSA-N 0 0 398.890 4.909 1 0 GJAFRN CCN(C)C(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccccc1)c1ccccc1 ZINC000101372910 211398176 /nfs/dbraw/zinc/39/81/76/211398176.db2.gz PNZJQNWUMDRJGB-FCQUAONHSA-N 0 0 397.478 4.711 1 0 GJAFRN Cc1cn(-c2cc3c(c(C4CCCC4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2 ZINC000098208236 211380096 /nfs/dbraw/zinc/38/00/96/211380096.db2.gz AMWZXPSBURRZMG-UHFFFAOYSA-N 0 0 390.527 4.884 1 0 in-vitro GJAFRN Cc1oc2c(ccc3c2[C@@H]2[C@H](CO3)C(C)(C)ON2Cc2ccccc2)c(=O)c1C ZINC000096924222 211352072 /nfs/dbraw/zinc/35/20/72/211352072.db2.gz RRYIITOXXCFPAY-RXVVDRJESA-N 0 0 391.467 4.686 1 0 GJAFRN c1ccc2c(c1)ncnc2SCc1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000095604676 211282230 /nfs/dbraw/zinc/28/22/30/211282230.db2.gz FFVGBEHBEKCRNZ-UHFFFAOYSA-N 0 0 396.479 4.769 1 0 GJAFRN COc1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc43)c2=O)cc1 ZINC000095593086 211281340 /nfs/dbraw/zinc/28/13/40/211281340.db2.gz XJPBPVLUUIORJW-UHFFFAOYSA-N 0 0 392.842 4.899 1 0 GJAFRN Cc1c(Cl)cccc1C(=O)N1CCC[C@@H](c2nc(-c3ccccc3)no2)C1 ZINC000095588002 211280550 /nfs/dbraw/zinc/28/05/50/211280550.db2.gz ZOIBMCBBEPCGEY-MRXNPFEDSA-N 0 0 381.863 4.718 1 0 GJAFRN COc1ccc(Oc2c(Cl)cnn(Cc3ccc4ccccc4c3)c2=O)cc1 ZINC000095596188 211280058 /nfs/dbraw/zinc/28/00/58/211280058.db2.gz HYVDZHNYENLPFT-UHFFFAOYSA-N 0 0 392.842 4.899 1 0 GJAFRN CNC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Cl)cc2)cc1)n1ccnc1 ZINC000095562277 211277047 /nfs/dbraw/zinc/27/70/47/211277047.db2.gz UQQAUGSCZCQMBX-IBGZPJMESA-N 0 0 382.895 4.642 1 0 GJAFRN Cc1csc(N(C(=O)[C@@H](C)Sc2ccc(-c3ccccc3)nn2)C2CC2)n1 ZINC000084758924 211176462 /nfs/dbraw/zinc/17/64/62/211176462.db2.gz PUVLCLUXGUVHNN-CQSZACIVSA-N 0 0 396.541 4.585 1 0 GJAFRN CCOc1ccc(/C(c2nc3ccccc3[nH]2)=C2\c3ccccc3NC2=O)cc1 ZINC000084739127 211174419 /nfs/dbraw/zinc/17/44/19/211174419.db2.gz BXADOGJZVJFOMU-DQRAZIAOSA-N 0 0 381.435 4.873 1 0 GJAFRN Cc1nc(-c2ccncc2C)n2c1c(C)nc1c(F)cc(OCC3CC3)cc12 ZINC000073165610 211125815 /nfs/dbraw/zinc/12/58/15/211125815.db2.gz GEVPWAZNJXIORL-UHFFFAOYSA-N 0 0 376.435 4.798 1 0 GJAFRN CCCCc1nc(Cl)c([C@@H]2CC(c3ccc(Cl)s3)=NN2C(C)=O)n1C ZINC000072112441 211069559 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389.801 4.504 1 0 GJAFRN O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000066123255 211001437 /nfs/dbraw/zinc/00/14/37/211001437.db2.gz FIHCVWOWPRVEDA-UHFFFAOYSA-N 0 0 379.822 4.551 1 0 GJAFRN COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccccc4OC)cn23)c1 ZINC000061927209 210932188 /nfs/dbraw/zinc/93/21/88/210932188.db2.gz RHDLJRAERQRXLF-UHFFFAOYSA-N 0 0 387.439 4.644 3 0 GJAFRN COc1ccc2c(c1)CCC1=C2[C@](O)(Cc2ccccc2)C[C@]2(C)[C@@H](O)CC[C@@H]12 ZINC000045498432 210827407 /nfs/dbraw/zinc/82/74/07/210827407.db2.gz WBLPXQORFCOYJN-LCGRTSHQSA-N 0 0 390.523 4.550 1 0 GJAFRN O=c1c2ccccc2c(Cc2ccccc2)nn1-c1ccc(Br)cc1 ZINC000040764061 210794742 /nfs/dbraw/zinc/79/47/42/210794742.db2.gz SUJGNEISJVIGTA-UHFFFAOYSA-N 0 0 391.268 4.739 1 0 GJAFRN Nc1cc2cc(-c3ccccc3)c(N3CCCCC3)nc2nc1N1CCCCC1 ZINC000032063629 210569287 /nfs/dbraw/zinc/56/92/87/210569287.db2.gz HLVZFAVKPNVWNW-UHFFFAOYSA-N 0 0 387.531 4.860 1 0 GJAFRN CCC(CC)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(N(C)C(C)=O)cc1 ZINC000028950160 210538759 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388.504 4.636 1 0 GJAFRN CSc1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc(Cl)cc2)cc1 ZINC000066128543 222137810 /nfs/dbraw/zinc/13/78/10/222137810.db2.gz WGSKGBMJRSMLNM-JOCHJYFZSA-N 0 0 395.911 4.911 1 0 GJAFRN O=c1ccc2cnc(Nc3ccc(N4CCOCC4)cc3)[nH]c-2c1C1CCCC1 ZINC000014945412 210132124 /nfs/dbraw/zinc/13/21/24/210132124.db2.gz PVZBVJXRCNTAAW-UHFFFAOYSA-N 0 0 390.487 4.573 1 0 GJAFRN NC(=O)N(O)CC1=Cc2cc(Oc3ccccc3)ccc2O[C@H]1c1ccccc1 ZINC000013833890 210093200 /nfs/dbraw/zinc/09/32/00/210093200.db2.gz AGWZVHUGWRALAD-QFIPXVFZSA-N 0 0 388.423 4.766 1 0 GJAFRN COc1c2occc2c(OCc2ccc(C(F)(F)F)cc2)c(C(C)=O)c1O ZINC000013682306 210080186 /nfs/dbraw/zinc/08/01/86/210080186.db2.gz TXZCADNPYSRWIN-UHFFFAOYSA-N 0 0 380.318 4.947 1 0 GJAFRN CCc1nc2c(n1[C@@H](C)C1CC1)C(=O)N(C)CN2c1ccc(Cl)cc1Cl ZINC000013582803 210071377 /nfs/dbraw/zinc/07/13/77/210071377.db2.gz VDLMRSIFFHCTNN-NSHDSACASA-N 0 0 393.318 4.905 1 0 GJAFRN CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@@H]1C ZINC000003955422 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OOMFRVBVQKBFTO-SFHVURJKSA-N 0 0 395.499 4.745 1 0 GJAFRN CCCCC[C@@H](c1ccc(O)cc1O)c1cc(Br)c(O)cc1O ZINC000073195752 205354811 /nfs/dbraw/zinc/35/48/11/205354811.db2.gz QEZDOEXLTZNSKA-LBPRGKRZSA-N 0 0 381.266 4.984 1 0 GJAFRN Cc1ccc2c(N)noc2c1-c1ccc2c(c1)NC(=O)C21CCC(F)(F)CC1 ZINC000073161510 205355787 /nfs/dbraw/zinc/35/57/87/205355787.db2.gz YMITULFLFLCPPU-UHFFFAOYSA-N 0 0 383.398 4.785 1 0 GJAFRN CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2c[n+]([O-])ccc21 ZINC000082151631 205390018 /nfs/dbraw/zinc/39/00/18/205390018.db2.gz PWKHEAJPOLKWNH-UHFFFAOYSA-N 0 0 392.462 4.950 1 0 GJAFRN COc1ccc(C2=NN[C@H](c3ccc4c(c3)c3ccccc3n4C)C2)cc1OC ZINC000084726656 205399631 /nfs/dbraw/zinc/39/96/31/205399631.db2.gz MVJJESFPGBWHGP-IBGZPJMESA-N 0 0 385.467 4.787 1 0 GJAFRN COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@@H](c1ccncc1)N2 ZINC000100635659 205610412 /nfs/dbraw/zinc/61/04/12/205610412.db2.gz VAUPIUQHWUZONE-HXUWFJFHSA-N 0 0 377.444 4.740 1 0 aggregator GJAFRN 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BEEZEJNZAJOLSO-VBKFSLOCSA-N 0 0 379.566 4.774 1 0 GJAFRN CCOc1ccc(C2=NN(c3ccccc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC ZINC000013519241 210064175 /nfs/dbraw/zinc/06/41/75/210064175.db2.gz NZZVPKJQFQTLOP-UXHICEINSA-N 0 0 390.483 4.817 1 0 GJAFRN COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCCc2ccccc2-1 ZINC000013494183 210065381 /nfs/dbraw/zinc/06/53/81/210065381.db2.gz IEQGPSPMEXPVGQ-UHFFFAOYSA-N 0 0 388.511 4.722 1 0 GJAFRN Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC4CC4)sc3c2)c(C)c1 ZINC000013534019 210064954 /nfs/dbraw/zinc/06/49/54/210064954.db2.gz ZAQZSJOKMVRFQU-UHFFFAOYSA-N 0 0 394.500 4.758 1 0 GJAFRN CCOC(=O)[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000013470745 210063476 /nfs/dbraw/zinc/06/34/76/210063476.db2.gz RFDCXOHZVYCSJT-NRFANRHFSA-N 0 0 379.456 4.966 1 0 GJAFRN COc1ccc(-c2cn3c4ccc(C(=O)N5CCCCC5)cc4sc3n2)cc1 ZINC000006748686 209677947 /nfs/dbraw/zinc/67/79/47/209677947.db2.gz HPOQYFWEZWTDLK-UHFFFAOYSA-N 0 0 391.496 4.851 1 0 GJAFRN CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@@]31OC(=O)C2=C1CCC=C2 ZINC000059588372 291140729 /nfs/dbraw/zinc/14/07/29/291140729.db2.gz WEQUVWKUIZCSNI-NREFNGQSSA-N 0 0 380.484 4.922 1 0 biogenic,in-vitro GJAFRN COc1cc(C)cc2cc(C)c(-c3c(O)cc4c(c3OC)C=N[C@@H](C)C4)c(O)c21 ZINC000095486023 291141233 /nfs/dbraw/zinc/14/12/33/291141233.db2.gz FQNCOMCESLWXJZ-AWEZNQCLSA-N 0 0 391.467 4.916 1 0 biogenic,in-vitro GJAFRN Brc1ccc(Nc2nc3ccccc3c(NC[C@H]3CCCO3)n2)cc1 ZINC000002665073 209376911 /nfs/dbraw/zinc/37/69/11/209376911.db2.gz USSQOMJZVGEFQU-OAHLLOKOSA-N 0 0 399.292 4.727 1 0 GJAFRN Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1 ZINC000003956334 204023066 /nfs/dbraw/zinc/02/30/66/204023066.db2.gz XBDQIYSGXAMJGK-SANMLTNESA-N 0 0 399.538 4.825 1 0 GJAFRN COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1cccc(SC)c1 ZINC000004143341 204028372 /nfs/dbraw/zinc/02/83/72/204028372.db2.gz JMGROVOHXVXPSV-UHFFFAOYSA-N 0 0 394.905 4.503 3 0 GJAFRN O=c1c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccccc3)nc2n1C1CC1 ZINC000004238304 204034705 /nfs/dbraw/zinc/03/47/05/204034705.db2.gz MAGGFPIEEBSEFU-UHFFFAOYSA-N 0 0 390.830 4.634 1 0 GJAFRN O=C1Nc2c(CSCc3ccccc3)ccnc2N(C2CC2)c2ncccc21 ZINC000005934236 204157230 /nfs/dbraw/zinc/15/72/30/204157230.db2.gz GLCAGPUNLNSDPT-UHFFFAOYSA-N 0 0 388.496 4.776 1 0 GJAFRN O=C1Nc2ccc(F)c(F)c2[C@@](OCC=C(Cl)Cl)(C(F)(F)F)O1 ZINC000006525018 204182467 /nfs/dbraw/zinc/18/24/67/204182467.db2.gz UOURISDXFPIMMV-NSHDSACASA-N 0 0 378.080 4.578 1 0 GJAFRN CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cccc2Cl)s1 ZINC000013587434 204497197 /nfs/dbraw/zinc/49/71/97/204497197.db2.gz WKRXQQRDOWHITL-UHFFFAOYSA-N 0 0 380.901 4.587 1 0 GJAFRN CCCCN(C)C(=O)CCS[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000013601016 204497206 /nfs/dbraw/zinc/49/72/06/204497206.db2.gz IQAXROZGKIITDK-OAQYLSRUSA-N 0 0 387.545 4.763 1 0 GJAFRN COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(Br)c3)c1C2 ZINC000013677841 204503199 /nfs/dbraw/zinc/50/31/99/204503199.db2.gz CALKDKBZWSEPMN-UHFFFAOYSA-N 0 0 386.249 4.504 1 0 GJAFRN CCCCNC(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12 ZINC000013801081 204514184 /nfs/dbraw/zinc/51/41/84/204514184.db2.gz GTSKJKLIBMLPHF-UHFFFAOYSA-N 0 0 376.287 4.767 1 0 GJAFRN O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1CCc1ccncc1 ZINC000014946559 204545021 /nfs/dbraw/zinc/54/50/21/204545021.db2.gz BQMQEANQUOYMOW-UHFFFAOYSA-N 0 0 378.284 4.882 1 0 GJAFRN COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc[nH]3)C2)cc1 ZINC000028653582 204878731 /nfs/dbraw/zinc/87/87/31/204878731.db2.gz PYGUTGPRQBDIHV-HXUWFJFHSA-N 0 0 376.485 4.571 1 0 GJAFRN O=C(NC1CCCCC1)c1cn(-c2cccnc2)c(-c2ccccc2Cl)n1 ZINC000028702480 204879029 /nfs/dbraw/zinc/87/90/29/204879029.db2.gz IJYZYKCNGXHUSI-UHFFFAOYSA-N 0 0 380.879 4.650 1 0 in-vitro GJAFRN Cc1ccc([C@@]2(Cn3ccnc3)OC[C@H](c3ccc(Br)cc3)O2)cc1 ZINC000028768922 204880208 /nfs/dbraw/zinc/88/02/08/204880208.db2.gz ULQNPVHCFHITRN-UXHICEINSA-N 0 0 399.288 4.595 1 0 GJAFRN CCNc1ccc2c3c1cccc3C(=O)N(c1cccc(Br)c1)C2=O ZINC000035951023 205000280 /nfs/dbraw/zinc/00/02/80/205000280.db2.gz JXCXTELPXDPOGJ-UHFFFAOYSA-N 0 0 395.256 4.835 1 0 GJAFRN Cc1cc(-c2ccccc2)c([C@@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)s1 ZINC000036176588 205008540 /nfs/dbraw/zinc/00/85/40/205008540.db2.gz FUQRJCDBMGJLIG-QIJUGHKUSA-N 0 0 377.509 4.771 1 0 GJAFRN Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCCO5)cc32)c1 ZINC000036380606 205015242 /nfs/dbraw/zinc/01/52/42/205015242.db2.gz XRSOWGONYCGLBZ-UHFFFAOYSA-N 0 0 383.451 4.989 3 0 GJAFRN CCOC(=O)[C@H](C(C)C)N1C(=O)[C@@H](C)S[C@@H]1c1ccc(-c2ccccc2)cc1 ZINC000040475260 205066923 /nfs/dbraw/zinc/06/69/23/205066923.db2.gz LHUSIXKOKHBCOS-QGCDCVKKSA-N 0 0 397.540 4.904 1 0 GJAFRN CCS(=O)(=O)Nc1cccc2cc(OCc3ccc4ccccc4n3)ccc21 ZINC000040505154 205066969 /nfs/dbraw/zinc/06/69/69/205066969.db2.gz XOPHTGCGHTXBMH-UHFFFAOYSA-N 0 0 392.480 4.729 1 0 GJAFRN O=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)S1 ZINC000045289139 205094351 /nfs/dbraw/zinc/09/43/51/205094351.db2.gz YVGNQVANRQOCKL-DHDCSXOGSA-N 0 0 379.359 4.608 1 0 GJAFRN COc1cc2c(cc1Cl)CCN(C)[C@@H]2Cc1ccccc1Br ZINC000045256664 205094822 /nfs/dbraw/zinc/09/48/22/205094822.db2.gz XKXMXROWZSHKKQ-QGZVFWFLSA-N 0 0 380.713 4.883 1 0 GJAFRN COc1ccc2c(c1)CCC1=C2[C@@](O)(Cc2ccccc2)C[C@]2(C)[C@@H](O)CC[C@@H]12 ZINC000045498431 205096976 /nfs/dbraw/zinc/09/69/76/205096976.db2.gz WBLPXQORFCOYJN-NLJWQWLVSA-N 0 0 390.523 4.550 1 0 GJAFRN O=C(Nc1nc(C(F)(F)F)co1)[C@@H]1c2ccccc2Oc2cc(F)ccc21 ZINC000040954063 205075558 /nfs/dbraw/zinc/07/55/58/205075558.db2.gz GJCXNHCXDLHETA-OAHLLOKOSA-N 0 0 378.281 4.709 1 0 GJAFRN Cc1cccc(C)c1C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000040949497 205075698 /nfs/dbraw/zinc/07/56/98/205075698.db2.gz IFECSMFQARKPSU-UHFFFAOYSA-N 0 0 399.082 4.786 1 0 in-vivo GJAFRN CC(=O)c1c(O)c2c(C)ccc(Cl)c2nc1Nc1ccc(F)c(F)c1F ZINC000040951663 205076039 /nfs/dbraw/zinc/07/60/39/205076039.db2.gz DEVNWDCZOKCSRX-UHFFFAOYSA-N 0 0 380.753 4.853 1 0 GJAFRN C[S@@](=O)c1ccc(C2=NC(c3ccncc3)=C(c3ccc(F)cc3)C2)cc1 ZINC000052617566 205133692 /nfs/dbraw/zinc/13/36/92/205133692.db2.gz SCJXLWXPQSIXOF-MHZLTWQESA-N 0 0 376.456 4.719 1 0 GJAFRN Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c21 ZINC000064417015 205188200 /nfs/dbraw/zinc/18/82/00/205188200.db2.gz BEOBBIAZYQOZDK-UHFFFAOYSA-N 0 0 377.379 4.544 1 0 GJAFRN CC1(C(=O)[O-])CC[NH+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)CC1 ZINC000064454008 205190902 /nfs/dbraw/zinc/19/09/02/205190902.db2.gz HDDLHPPRMNRBQB-GJZUVCINSA-N 0 0 389.539 4.811 1 0 GJAFRN O=C1[C@@H](n2cc(-c3ccccc3)nn2)[C@@H](/C=C/c2ccccc2)N1c1ccccc1 ZINC000072178503 205317560 /nfs/dbraw/zinc/31/75/60/205317560.db2.gz YWFGRRUJWFBICN-RKEDLRMNSA-N 0 0 392.462 4.615 1 0 GJAFRN COc1ccc2nc(C)c3c(C(F)(F)F)nc(-c4ccccc4Cl)n3c2n1 ZINC000073169350 205355454 /nfs/dbraw/zinc/35/54/54/205355454.db2.gz INRSGLNDAUKKFJ-UHFFFAOYSA-N 0 0 392.768 4.934 1 0 GJAFRN O=c1cc(CN(c2cccc(Cl)c2)c2cccnn2)c2ccc(F)c(F)c2[nH]1 ZINC000082152059 205389249 /nfs/dbraw/zinc/38/92/49/205389249.db2.gz XDJFUQCMFHVESU-UHFFFAOYSA-N 0 0 398.800 4.588 1 0 GJAFRN COc1cc2c(cc1OC)-c1c(-c3cccc(Br)c3)ncn1CC2 ZINC000084616590 205396216 /nfs/dbraw/zinc/39/62/16/205396216.db2.gz IBCQPBVZDUYUML-UHFFFAOYSA-N 0 0 385.261 4.553 1 0 GJAFRN O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1 ZINC000095561102 205499263 /nfs/dbraw/zinc/49/92/63/205499263.db2.gz BRFOGQVFBWDQGX-UHFFFAOYSA-N 0 0 398.344 4.793 1 0 GJAFRN Cc1cccc(C(=O)N2CCC[C@H](c3nc(-c4ccccc4)no3)C2)c1Cl ZINC000095587762 205501497 /nfs/dbraw/zinc/50/14/97/205501497.db2.gz NSHUDYFKLICGEF-INIZCTEOSA-N 0 0 381.863 4.718 1 0 GJAFRN Cn1c(-c2ccccc2Cl)nc2c1c(=O)[nH]c1cc(Br)ccc21 ZINC000095601769 205502665 /nfs/dbraw/zinc/50/26/65/205502665.db2.gz RBBQWKNNQXUMHW-UHFFFAOYSA-N 0 0 388.652 4.910 1 0 GJAFRN Cc1ccc(NC(=S)Nn2ccnc2-c2ccc(Br)cc2)cc1 ZINC000098083866 205600937 /nfs/dbraw/zinc/60/09/37/205600937.db2.gz QLANEDZDSSHBMH-UHFFFAOYSA-N 0 0 387.306 4.562 1 0 GJAFRN O=C(N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2 ZINC000101110512 205616547 /nfs/dbraw/zinc/61/65/47/205616547.db2.gz OWFWWRUQOVWLAN-SAZHDORSSA-N 0 0 386.511 4.784 1 0 GJAFRN CCC[C@@H](OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)P(=O)(OC)OC ZINC000103212393 211422863 /nfs/dbraw/zinc/42/28/63/211422863.db2.gz PVCRHHDYWIOISS-YGRLFVJLSA-N 0 0 399.207 4.916 1 0 GJAFRN CCN(CC)C(=O)C[C@H]1c2cc(OC)ccc2-c2c1c1ccccc1n2CCF ZINC000096909172 211350350 /nfs/dbraw/zinc/35/03/50/211350350.db2.gz ADKKDJXZPFFDMD-FQEVSTJZSA-N 0 0 394.490 4.990 1 0 GJAFRN O=C1NC(=O)C(=Cc2ccc(Oc3cccc4c3CCCC4=O)c(Cl)c2)S1 ZINC000096282289 211330236 /nfs/dbraw/zinc/33/02/36/211330236.db2.gz IRIMFVOMHJJFRA-ZDLGFXPLSA-N 0 0 399.855 4.975 1 0 GJAFRN CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(C)c3n2)cc1 ZINC000095588139 211281370 /nfs/dbraw/zinc/28/13/70/211281370.db2.gz XQQGBYZGHLCQFB-MRXNPFEDSA-N 0 0 397.482 4.941 1 0 GJAFRN COC(=O)C1=CN(Cc2ccccc2)C=C[C@@H]1c1cccc(Br)c1 ZINC000095583077 211280836 /nfs/dbraw/zinc/28/08/36/211280836.db2.gz LZPGPXQNSNWUAG-GOSISDBHSA-N 0 0 384.273 4.619 1 0 GJAFRN O=c1c2ccccc2sn1[C@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1 ZINC000095597530 211280790 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CC(=O)N1N=C(c2ccc3ccccc3c2)O[C@@H]1c1ccccc1Br ZINC000084538231 211170419 /nfs/dbraw/zinc/17/04/19/211170419.db2.gz VTXRXFFCRIURBS-HXUWFJFHSA-N 0 0 395.256 4.841 1 0 GJAFRN CC(C)=CCN1c2cccc(Br)c2[C@]2(OCCC=C[C@H]2C)C1=O ZINC000066136344 211002229 /nfs/dbraw/zinc/00/22/29/211002229.db2.gz GVCCEGZEHHOPNX-KUHUBIRLSA-N 0 0 376.294 4.570 1 0 GJAFRN Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1 ZINC000066259894 211001608 /nfs/dbraw/zinc/00/16/08/211001608.db2.gz UUNYGEIDPSTHSY-UHFFFAOYSA-N 0 0 391.302 4.807 1 0 GJAFRN CC1=CC[C@H](COc2ccccc2)O[C@@]2(C1)c1ccccc1N(CC1CC1)C2=O ZINC000066157331 211001699 /nfs/dbraw/zinc/00/16/99/211001699.db2.gz UGEDTSADEDOHAA-BWKNWUBXSA-N 0 0 389.495 4.843 1 0 GJAFRN C[C@@]1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCN1C(=O)CCC1CCCC1 ZINC000061926860 210931547 /nfs/dbraw/zinc/93/15/47/210931547.db2.gz MDQHXGRRFMNKMQ-IBGZPJMESA-N 0 0 383.319 4.893 3 0 GJAFRN Cn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045201168 210820883 /nfs/dbraw/zinc/82/08/83/210820883.db2.gz ZFBTVNPLMKCFJO-UHFFFAOYSA-N 0 0 399.479 4.944 1 0 GJAFRN CCN(c1nccn([C@H](C)C2CC2)c1=O)c1c(Cl)cc(OC)cc1Cl ZINC000043074760 210805358 /nfs/dbraw/zinc/80/53/58/210805358.db2.gz ACZGTUUOYXZHMJ-LLVKDONJSA-N 0 0 382.291 4.688 1 0 GJAFRN Clc1ccc([C@@H]2CO[C@@](Cn3ccnc3)(c3ccccc3)O2)c(Cl)c1 ZINC000028770454 210534348 /nfs/dbraw/zinc/53/43/48/210534348.db2.gz UJOWQOKNROYLEP-RBUKOAKNSA-N 0 0 375.255 4.831 1 0 GJAFRN CCS(=O)(=O)Nc1ccc2c(c1)[C@@H](c1ccccc1)Oc1cccc(OC)c1-2 ZINC000026176738 210491688 /nfs/dbraw/zinc/49/16/88/210491688.db2.gz DICNYMZQJNKWJH-JOCHJYFZSA-N 0 0 395.480 4.606 1 0 GJAFRN CC(C)N1C(=O)N[C@@H](c2ccc(Cl)c(Cl)c2)c2cc3c(cc21)OCO3 ZINC000039290289 136153714 /nfs/dbraw/zinc/15/37/14/136153714.db2.gz RLLGMFGHJILQRE-KRWDZBQOSA-N 0 0 379.243 4.750 1 0 GJAFRN COc1ccc2c(c1)CCN(c1nc(Cc3ccc(F)cc3)nc(C)c1C)[C@@H]2C ZINC000064540823 136156882 /nfs/dbraw/zinc/15/68/82/136156882.db2.gz BHBKXWBTOSQGAU-QGZVFWFLSA-N 0 0 391.490 4.956 1 0 GJAFRN Clc1ccc2c(c1)N=C(N1CCN(c3ccccc3)CC1)c1cccnc1O2 ZINC000084633954 136174988 /nfs/dbraw/zinc/17/49/88/136174988.db2.gz WETBQAJZRDWICR-UHFFFAOYSA-N 0 0 390.874 4.741 1 0 GJAFRN O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4cccnc4)s3)cccc12 ZINC000100078009 136188929 /nfs/dbraw/zinc/18/89/29/136188929.db2.gz KTNVYMDQZQKDQR-UHFFFAOYSA-N 0 0 389.480 4.969 1 0 GJAFRN CCC(=O)C[C@H]1c2cc(Cl)ccc2N=C(n2cncn2)N1c1ccc(F)cc1 ZINC000103176718 136190679 /nfs/dbraw/zinc/19/06/79/136190679.db2.gz HKUBUECTJGVQAY-IBGZPJMESA-N 0 0 397.841 4.537 1 0 GJAFRN O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccccc3Cl)nnc12 ZINC000064548941 222073372 /nfs/dbraw/zinc/07/33/72/222073372.db2.gz HCFFJUILSLFPDE-UHFFFAOYSA-N 0 0 384.826 4.829 1 0 GJAFRN O=C(Nc1ccc2c(c1)CCC2)c1c[nH]c2cccc(NCc3ccncc3)c12 ZINC000066102924 222137154 /nfs/dbraw/zinc/13/71/54/222137154.db2.gz PHINREYFQOSEGB-UHFFFAOYSA-N 0 0 382.467 4.916 1 0 GJAFRN Cc1ccc(-c2c3cc(CCC(=O)[O-])ccc3nc(CC(C)C)c2C[NH3+])cc1 ZINC000066099006 222137164 /nfs/dbraw/zinc/13/71/64/222137164.db2.gz DHXIHKPZWMYEQC-UHFFFAOYSA-N 0 0 376.500 4.885 1 0 GJAFRN O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000021289745 569853087 /nfs/dbraw/zinc/85/30/87/569853087.db2.gz YYMZSGIXLQPFAC-UHFFFAOYSA-N 0 0 393.490 4.696 1 0 in-vivo GJAFRN CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@H]3CCC ZINC000005663797 574412554 /nfs/dbraw/zinc/41/25/54/574412554.db2.gz DZMFTLLDUYBHLI-FSEWZPIJSA-N 0 0 380.484 4.922 1 0 endogenous,in-man GJAFRN O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2OCc2cccs2)O1 ZINC000029413473 581098931 /nfs/dbraw/zinc/09/89/31/581098931.db2.gz LPIRQOXRYHKRGR-HNFMAKEJSA-N 0 0 399.295 4.714 1 0 GJAFRN O=C(Cc1c2ccccc2[nH]c1-c1ccccc1)N(Cc1ccncc1)C1CC1 ZINC000027994874 581101850 /nfs/dbraw/zinc/10/18/50/581101850.db2.gz RMWSUCRYTTWVOL-UHFFFAOYSA-N 0 0 381.479 4.964 1 0 GJAFRN CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H](C(C)C)C=C[C@@]1(C)O2 ZINC000015210063 210153561 /nfs/dbraw/zinc/15/35/61/210153561.db2.gz YGCRQAOHADEOEC-GGOJBBCOSA-N 0 0 386.488 4.681 1 0 endogenous,in-man GJAFRN O=c1cc(N2CCOCC2)oc2cc(-c3ccc(-c4ccccc4)cc3)ccc12 ZINC000013677180 210078665 /nfs/dbraw/zinc/07/86/65/210078665.db2.gz KJINYNMGIYQQCA-UHFFFAOYSA-N 0 0 383.447 4.964 1 0 GJAFRN c1ccc(-c2nnc3c4c(c(COc5ccccn5)nn23)C2CCC4CC2)cc1 ZINC000013610320 210072109 /nfs/dbraw/zinc/07/21/09/210072109.db2.gz YVIVUMAFAKNWHC-UHFFFAOYSA-N 0 0 383.455 4.520 1 0 GJAFRN CCCCN(C)C(=O)CCS[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000013601013 210071232 /nfs/dbraw/zinc/07/12/32/210071232.db2.gz IQAXROZGKIITDK-NRFANRHFSA-N 0 0 387.545 4.763 1 0 GJAFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CC(C)C)[nH]c(=O)c12 ZINC000013585121 210070325 /nfs/dbraw/zinc/07/03/25/210070325.db2.gz BDNGEFWFWXEGJP-UHFFFAOYSA-N 0 0 399.709 4.830 1 0 GJAFRN COc1cccc2c1-c1ccc3c(c1[C@@H](CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3 ZINC000013470764 210063403 /nfs/dbraw/zinc/06/34/03/210063403.db2.gz GWHOLYNFWRVFLD-LJQANCHMSA-N 0 0 392.499 4.881 1 0 GJAFRN CC(C)=CC[C@@H](O)/C(C)=C/COc1ccc(CCNC(=O)c2ccccc2)cc1 ZINC000013307381 210057256 /nfs/dbraw/zinc/05/72/56/210057256.db2.gz FDTDKBQVKSHHIE-ZOSFRFIDSA-N 0 0 393.527 4.701 1 0 endogenous,in-man GJAFRN CCC[C@H](CC(=O)C=C(O)CCc1ccc(O)c(OC)c1)c1cccc(O)c1 ZINC000085627217 291140806 /nfs/dbraw/zinc/14/08/06/291140806.db2.gz DCSQXKRCOFCMJX-QGZVFWFLSA-N 0 0 384.472 4.541 1 0 biogenic,in-vitro GJAFRN COC(=O)c1cc2sccc2n1Cc1nc(-c2ccc(OC)cc2)oc1C ZINC000004035091 209459805 /nfs/dbraw/zinc/45/98/05/209459805.db2.gz WQMYBJRJJFUFTR-UHFFFAOYSA-N 0 0 382.441 4.510 3 0 GJAFRN O=C(c1ccccc1F)N1CC(=O)Nc2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000002724556 209379262 /nfs/dbraw/zinc/37/92/62/209379262.db2.gz JVDNHGVLKRELPZ-OAQYLSRUSA-N 0 0 394.833 4.663 3 0 GJAFRN Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn32)c(C)c1 ZINC000004904104 204088634 /nfs/dbraw/zinc/08/86/34/204088634.db2.gz RSRMAKDUZMSVLL-UHFFFAOYSA-N 0 0 399.498 4.593 3 0 GJAFRN COc1ccc2cc3cc(C(=O)NCc4ccc(F)cc4Cl)oc3nc2c1 ZINC000004908496 204090306 /nfs/dbraw/zinc/09/03/06/204090306.db2.gz CGHIEVVKWHOYNL-UHFFFAOYSA-N 0 0 384.794 4.712 1 0 GJAFRN CCn1c(=O)c2cc(C(=O)N(C)c3ccccc3F)sc2c2ccccc21 ZINC000004939147 204095450 /nfs/dbraw/zinc/09/54/50/204095450.db2.gz RPCQBWZZHOSCNF-UHFFFAOYSA-N 0 0 380.444 4.652 3 0 GJAFRN CCCc1cc(=O)oc2c1c1c(c3c2[C@@H](O)[C@@H](C)C(C)(C)O3)C=CC(C)(C)O1 ZINC000006381606 204176406 /nfs/dbraw/zinc/17/64/06/204176406.db2.gz JRIRWIZWQKILPT-XIKOKIGWSA-N 0 0 384.472 4.770 1 0 GJAFRN CCOc1ccc(Cl)c([C@@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F ZINC000006411240 204176894 /nfs/dbraw/zinc/17/68/94/204176894.db2.gz GQMFTUBBCVWGHH-ZYHUDNBSSA-N 0 0 384.238 4.604 1 0 GJAFRN c1nc2nc(Nc3ccc4ncsc4c3)nc(NC3CCCCCC3)c2[nH]1 ZINC000013985259 204518799 /nfs/dbraw/zinc/51/87/99/204518799.db2.gz BWTOKAUNTZLCSV-UHFFFAOYSA-N 0 0 379.493 4.841 1 0 GJAFRN CC(=O)N[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000013737134 204510142 /nfs/dbraw/zinc/51/01/42/204510142.db2.gz YBSHELNVURBFCN-NRFANRHFSA-N 0 0 381.520 4.932 1 0 GJAFRN CCCCC1=C(I)c2ccccc2[P@@](=O)(OCC)O1 ZINC000039365721 205039742 /nfs/dbraw/zinc/03/97/42/205039742.db2.gz WAZGSEUEDHDIFQ-LJQANCHMSA-N 0 0 392.173 4.866 1 0 GJAFRN Cc1nnc(NCc2ccccc2)c2nc(C)n3nc(-c4ccccc4)cc3c12 ZINC000036476588 205018048 /nfs/dbraw/zinc/01/80/48/205018048.db2.gz KTTRAUBMJOVXKB-UHFFFAOYSA-N 0 0 380.455 4.568 1 0 GJAFRN CCn1c(C(C)C)c(NC(=O)Nc2ccc(C)c(F)c2)c(=O)n1-c1ccccc1 ZINC000038157794 205035596 /nfs/dbraw/zinc/03/55/96/205035596.db2.gz NNZGZRJBRZYXCJ-UHFFFAOYSA-N 0 0 396.466 4.874 1 0 GJAFRN CCNC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1 ZINC000043077440 205081966 /nfs/dbraw/zinc/08/19/66/205081966.db2.gz WAYVINSUZQCTOP-UHFFFAOYSA-N 0 0 381.378 4.601 1 0 GJAFRN Fc1cccc(F)c1[C@H]1SCC(=S)N1c1ccc(Br)[nH]1 ZINC000040828066 205072465 /nfs/dbraw/zinc/07/24/65/205072465.db2.gz NNXJTTFMAIHBJT-CYBMUJFWSA-N 0 0 375.263 4.635 1 0 GJAFRN O=C(Nc1ccc2c(c1F)CCC(F)(F)[C@H]2O)c1cc2cc(Cl)ccc2[nH]1 ZINC000040848484 205074631 /nfs/dbraw/zinc/07/46/31/205074631.db2.gz KKFGILWKPMZOMY-KRWDZBQOSA-N 0 0 394.780 4.828 1 0 GJAFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1Cl ZINC000064373400 205188687 /nfs/dbraw/zinc/18/86/87/205188687.db2.gz CNTAANPJASRTAO-QGZVFWFLSA-N 0 0 377.669 4.800 1 0 GJAFRN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1 ZINC000064415753 205188189 /nfs/dbraw/zinc/18/81/89/205188189.db2.gz PZYIIFFQINTDON-ICFVWKSASA-N 0 0 383.576 4.761 1 0 GJAFRN COc1ccc(OC(F)(F)F)cc1C[C@]1(C)C(=O)Nc2cccc(Cl)c21 ZINC000061904200 205183186 /nfs/dbraw/zinc/18/31/86/205183186.db2.gz RLLVMTPCSZCBHP-KRWDZBQOSA-N 0 0 385.769 4.700 3 0 GJAFRN Cc1cc2c3cccc(C)c3nc(CCc3nc(-c4ccccc4)cn3C)n2n1 ZINC000066058935 205239056 /nfs/dbraw/zinc/23/90/56/205239056.db2.gz ZEXAAHUKGAXRFV-UHFFFAOYSA-N 0 0 381.483 4.685 1 0 GJAFRN O=C1c2cc(N3CCCC3)ccc2N[C@@H](Cc2ccccc2)N1c1ccccc1 ZINC000072112472 205304561 /nfs/dbraw/zinc/30/45/61/205304561.db2.gz ALGISZFISOZWOB-XMMPIXPASA-N 0 0 383.495 4.928 1 0 GJAFRN Cc1ccccc1CN1[C@@H](CC(C)C)COc2c(Cl)cccc2S1(=O)=O ZINC000072136825 205308796 /nfs/dbraw/zinc/30/87/96/205308796.db2.gz JAXOYLHVRDFZJR-KRWDZBQOSA-N 0 0 393.936 4.646 1 0 GJAFRN Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)C)cc1 ZINC000072181619 205317398 /nfs/dbraw/zinc/31/73/98/205317398.db2.gz JLWGXPCSUVYPNY-UHFFFAOYSA-N 0 0 385.529 4.779 1 0 GJAFRN Cn1nccc1-c1cccc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)c1 ZINC000101383378 205621820 /nfs/dbraw/zinc/62/18/20/205621820.db2.gz HCTPTSYQIAECHU-UHFFFAOYSA-N 0 0 384.361 4.569 1 0 GJAFRN FC(F)Oc1ccc(-c2nnc3cncc(CCCc4ccccc4)n32)cc1 ZINC000103303059 211428628 /nfs/dbraw/zinc/42/86/28/211428628.db2.gz FVXHZUZPPRAVJU-UHFFFAOYSA-N 0 0 380.398 4.568 1 0 GJAFRN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100638191 211388881 /nfs/dbraw/zinc/38/88/81/211388881.db2.gz YMXNGNZZYVHODW-HNNXBMFYSA-N 0 0 382.489 4.539 1 0 GJAFRN COc1ccc(-n2nc(C(=O)N3CCCCC3)cc2-c2ccc(Cl)cc2)cc1 ZINC000096928101 211353181 /nfs/dbraw/zinc/35/31/81/211353181.db2.gz BLWWVNSSUNOOKP-UHFFFAOYSA-N 0 0 395.890 4.827 1 0 GJAFRN COc1ccc(CNc2c(Cl)cncc2Cl)c2cc(C(F)(F)F)nn21 ZINC000096933406 211351788 /nfs/dbraw/zinc/35/17/88/211351788.db2.gz BIPWGPASUVKXCY-UHFFFAOYSA-N 0 0 391.180 4.676 1 0 GJAFRN Nc1ncnc2[nH]c(C(=O)c3ccccc3)c(-c3c(Cl)cccc3Cl)c21 ZINC000096921766 211351397 /nfs/dbraw/zinc/35/13/97/211351397.db2.gz GWSWWBPVINXTDG-UHFFFAOYSA-N 0 0 383.238 4.745 1 0 GJAFRN O=c1ncn(CC2CCCC2)c2ccc(Oc3ncccc3C(F)(F)F)cc12 ZINC000096923006 211351300 /nfs/dbraw/zinc/35/13/00/211351300.db2.gz XBJWDYDPARFEQB-UHFFFAOYSA-N 0 0 389.377 4.793 1 0 GJAFRN O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2ccccc2)=N1 ZINC000095577837 211278671 /nfs/dbraw/zinc/27/86/71/211278671.db2.gz AKJVOVLHKQMZDX-MRXNPFEDSA-N 0 0 390.295 4.774 1 0 GJAFRN COC(=O)c1sc2ccc(C)cc2c1Nc1cc(OC)c(OC)c(OC)c1 ZINC000095589731 211280971 /nfs/dbraw/zinc/28/09/71/211280971.db2.gz OLEOQAKUVLFLEP-UHFFFAOYSA-N 0 0 387.457 4.766 1 0 GJAFRN Cc1cc2c(cc1-n1c(N)[nH+]c3cc(C(=O)[O-])ccc31)C(C)(C)CCC2(C)C ZINC000095592838 211279960 /nfs/dbraw/zinc/27/99/60/211279960.db2.gz WWFKXOHNVWKPRM-UHFFFAOYSA-N 0 0 377.488 4.963 1 0 GJAFRN O=C1CSC(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2ccccc2)=N1 ZINC000095577836 211279129 /nfs/dbraw/zinc/27/91/29/211279129.db2.gz AKJVOVLHKQMZDX-INIZCTEOSA-N 0 0 390.295 4.774 1 0 GJAFRN Cc1cc(Cl)cc2c(=O)oc([C@H]3CC(c4ccc(Cl)cc4)=NO3)nc12 ZINC000084704560 211174359 /nfs/dbraw/zinc/17/43/59/211174359.db2.gz DMHOMHOFJQDXAF-OAHLLOKOSA-N 0 0 375.211 4.669 1 0 GJAFRN COc1cc2c3c(c1OCCC(C)C)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 ZINC000072118160 211069531 /nfs/dbraw/zinc/06/95/31/211069531.db2.gz DMNIJGSUKWUWRB-SFHVURJKSA-N 0 0 395.499 4.601 1 0 GJAFRN O=C1N(Cc2ccc(Cl)cc2)c2ccccc2[C@@]1(O)c1ccc2ccoc2c1 ZINC000071340356 211046636 /nfs/dbraw/zinc/04/66/36/211046636.db2.gz PPGXXHTZCSDFIP-QHCPKHFHSA-N 0 0 389.838 4.869 1 0 GJAFRN C[C@@H]1[C@@H](C(=O)N2CCCC2)CC(=O)c2nc3ccccc3cc2[C@@H]1c1ccccc1 ZINC000066129499 211002498 /nfs/dbraw/zinc/00/24/98/211002498.db2.gz GSHAAZLGGLATQR-YQOVMPOYSA-N 0 0 398.506 4.828 1 0 GJAFRN CCCC(=O)Nc1nc(-c2ccccc2OC)cc(-c2ccccc2OC)n1 ZINC000066112705 211002369 /nfs/dbraw/zinc/00/23/69/211002369.db2.gz CYOAUUBAICPTLH-UHFFFAOYSA-N 0 0 377.444 4.566 1 0 GJAFRN COc1ccc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cn1 ZINC000036383036 210723519 /nfs/dbraw/zinc/72/35/19/210723519.db2.gz RXYYCRKGEMEYHP-UHFFFAOYSA-N 0 0 378.409 4.869 1 0 GJAFRN S=C(NC1CCCCCCC1)N1CCC(c2cccc(Br)c2)=N1 ZINC000035901110 210700322 /nfs/dbraw/zinc/70/03/22/210700322.db2.gz HADQDLOKXHAIGZ-UHFFFAOYSA-N 0 0 394.382 4.846 1 0 GJAFRN CC(=O)c1ccc(N2CCN(Cc3coc(-c4ccccc4Cl)n3)CC2)cc1 ZINC000064399388 136156625 /nfs/dbraw/zinc/15/66/25/136156625.db2.gz LPCJPHCOGOPAKA-UHFFFAOYSA-N 0 0 395.890 4.520 1 0 GJAFRN C[C@H]1CCCN(c2cc3nc(-c4ccccc4)nn(-c4ccccc4)c-3cc2=O)C1 ZINC000095577780 136182158 /nfs/dbraw/zinc/18/21/58/136182158.db2.gz YYZCWRHDPMJQKG-SFHVURJKSA-N 0 0 396.494 4.636 1 0 GJAFRN CN(C)c1ccc(C(=O)N[C@@H]2CC23CCN(c2ccccc2)CC3)c2ccccc21 ZINC000095576019 136182163 /nfs/dbraw/zinc/18/21/63/136182163.db2.gz 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ZINC000072186493 537070058 /nfs/dbraw/zinc/07/00/58/537070058.db2.gz DCIWNBRALFUQIM-HSZRJFAPSA-N 0 0 393.918 4.655 1 0 GJAFRN CC(C)=CCc1c(O)cc(O)c(C(=O)c2cccc(O)c2CC=C(C)C)c1[O-] ZINC000003630062 560189017 /nfs/dbraw/zinc/18/90/17/560189017.db2.gz RJRXEFUEAJKCQJ-UHFFFAOYSA-N 0 0 382.456 4.757 1 0 biogenic,in-vitro GJAFRN COc1c(C)c([C@@H](OC)[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1O ZINC000003645710 560189108 /nfs/dbraw/zinc/18/91/08/560189108.db2.gz MOHYRIVKJGNOOE-FATZIPQQSA-N 0 0 383.488 4.921 1 0 in-vitro GJAFRN CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@@]1(OC(=O)C2=C1CCC=C2)[C@H]3CCC ZINC000013360057 574413200 /nfs/dbraw/zinc/41/32/00/574413200.db2.gz DZMFTLLDUYBHLI-JMYSTVFZSA-N 0 0 380.484 4.922 1 0 endogenous,in-man GJAFRN CCOc1cc2ncnc(Nc3cccc(-c4cc[nH]n4)c3)c2cc1OCC ZINC000013490794 581095141 /nfs/dbraw/zinc/09/51/41/581095141.db2.gz KQEIKIGFBVHSFM-UHFFFAOYSA-N 0 0 375.432 4.561 1 0 GJAFRN CC(C)(C[C@](O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1 ZINC000034633683 581097133 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O=c1cc(-c2cccc(-c3ccc(Cl)cc3)c2)sc(N2CCOCC2)c1 ZINC000101074015 136189390 /nfs/dbraw/zinc/18/93/90/136189390.db2.gz LEVCMMCHVFIFHQ-UHFFFAOYSA-N 0 0 383.900 4.932 1 0 GJAFRN CC1(C)CCC[C@]2(C)[C@H]3C[C@H](O)[C@@]4(C)[C@H](CC=C(CO)[C@@H]4CO)[C@]3(C)CC[C@@H]12 ZINC000040434087 221924489 /nfs/dbraw/zinc/92/44/89/221924489.db2.gz SEUIOGOFKGESPD-PMVSDGGYSA-N 0 0 390.608 4.553 1 0 GJAFRN O=c1c(Cc2ccc(Cl)cc2)nnc2scc(-c3ccc(Cl)cc3)n21 ZINC000064447288 222071486 /nfs/dbraw/zinc/07/14/86/222071486.db2.gz DNHRDAFTKLETQH-UHFFFAOYSA-N 0 0 388.279 4.716 1 0 GJAFRN O=C1Nc2c(cccc2Cl)/C1=C\NCCNc1ccnc2cc(Cl)ccc21 ZINC000066112800 222137495 /nfs/dbraw/zinc/13/74/95/222137495.db2.gz NLNOVTFVHIHTGV-RVDMUPIBSA-N 0 0 399.281 4.536 1 0 GJAFRN COc1cc(-c2cccc(Cl)c2)ncc1[C@@H]1CCCN1C(=O)c1cncs1 ZINC000072176931 222216974 /nfs/dbraw/zinc/21/69/74/222216974.db2.gz UEZKLVJCHCGFOJ-KRWDZBQOSA-N 0 0 399.903 4.844 1 0 GJAFRN O=C(NCCc1c[nH]c2ccccc12)c1cn(Cc2ccccc2)c2ncccc12 ZINC000072323333 222226132 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VRMKWRXQAHFRAC-UHFFFAOYSA-N 0 0 380.469 4.769 1 0 GJAFRN Brc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2 ZINC000028571527 207345412 /nfs/dbraw/zinc/34/54/12/207345412.db2.gz IKNBLPJKSTZMSC-UHFFFAOYSA-N 0 0 383.249 4.569 1 0 GJAFRN COCOc1ccc2c(c1)O[C@@H](c1ccc(OC)c(CC=C(C)C)c1)CC2=O ZINC000028653728 207346499 /nfs/dbraw/zinc/34/64/99/207346499.db2.gz PMXICNJVHWCBQZ-JOCHJYFZSA-N 0 0 382.456 4.893 1 0 GJAFRN CCn1c2ccccc2c2cc([C@@H](O)c3cc(OC)c(OC)c(OC)c3)ccc21 ZINC000028822214 207349684 /nfs/dbraw/zinc/34/96/84/207349684.db2.gz MGKHBWGRZWVYBF-HSZRJFAPSA-N 0 0 391.467 4.922 1 0 GJAFRN COc1cc2c(cc1OC)[C@H](CC(=O)Nc1ccc(Br)cc1)CC2 ZINC000028826637 207350004 /nfs/dbraw/zinc/35/00/04/207350004.db2.gz PUVXVAZJJKZTFM-ZDUSSCGKSA-N 0 0 390.277 4.525 1 0 GJAFRN CSc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc32)cc1 ZINC000028959768 207353448 /nfs/dbraw/zinc/35/34/48/207353448.db2.gz FBDWMDWIWNPBBU-UHFFFAOYSA-N 0 0 386.480 4.861 1 0 GJAFRN C[C@]1(c2ccc(Br)cc2)C(=O)Nc2cc(Cl)cc(Cl)c2C1=O ZINC000028978469 207353509 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CC[C@@H](Sc1ccc(-c2ccccc2)nn1)C(=O)N(CC)c1nc(C)cs1 ZINC000084758923 208098730 /nfs/dbraw/zinc/09/87/30/208098730.db2.gz NKRPIZZZOYMCEX-QGZVFWFLSA-N 0 0 398.557 4.832 1 0 GJAFRN CCC(CC)CN1C(=O)S/C(=C\c2cc(C(F)(F)F)c(O)cc2O)C1=O ZINC000084671604 208096080 /nfs/dbraw/zinc/09/60/80/208096080.db2.gz CFVLUVXUPFTNKZ-NSIKDUERSA-N 0 0 389.395 4.589 1 0 GJAFRN COc1cc(C/C(=C/c2ccc(Cl)c(Cl)c2)[N+](=O)[O-])cc(OC)c1OC ZINC000084669323 208096850 /nfs/dbraw/zinc/09/68/50/208096850.db2.gz JPBLCHIEIHSGJP-MLPAPPSSSA-N 0 0 398.242 4.880 1 0 GJAFRN Cc1cccc(-c2nc(-c3ccc([S@@](C)=O)cc3)[nH]c2C2=CCOCC2)c1 ZINC000096923869 208329760 /nfs/dbraw/zinc/32/97/60/208329760.db2.gz YICIDIWXXPLPQY-MHZLTWQESA-N 0 0 378.497 4.593 1 0 GJAFRN O=C(c1[nH]c2ncnc(-c3ccccc3)c2c1-c1cccnc1)c1ccccc1 ZINC000096921510 208327016 /nfs/dbraw/zinc/32/70/16/208327016.db2.gz LSPCBQILRIZZNK-UHFFFAOYSA-N 0 0 376.419 4.918 1 0 GJAFRN O=C(Nc1ccccc1F)C1c2nc3cc(C(F)(F)F)ccc3n2CCC1=O ZINC000100018481 208369231 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CC(=O)Nc1ccc(CN2Cc3ccccc3O[C@H](c3ccccc3F)C2)cc1 ZINC000014958859 221320875 /nfs/dbraw/zinc/32/08/75/221320875.db2.gz RUAGZOJGOMKHLB-DEOSSOPVSA-N 0 0 390.458 4.920 1 0 GJAFRN O=C(c1cccc(Cl)c1Cl)N1CCN(c2cccc3ccccc32)C(=O)C1 ZINC000059275497 136155736 /nfs/dbraw/zinc/15/57/36/136155736.db2.gz JCJNUKZEKXIEGG-UHFFFAOYSA-N 0 0 399.277 4.636 1 0 GJAFRN CC(C)c1nc(-c2ncn3c2CN=C(c2ccccc2)c2c(F)cccc2-3)no1 ZINC000026382215 221640636 /nfs/dbraw/zinc/64/06/36/221640636.db2.gz YYDSQIJVZNTZSJ-UHFFFAOYSA-N 0 0 387.418 4.536 1 0 GJAFRN COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(C)C)cc3)C[C@H]1C=N2 ZINC000049807468 222001959 /nfs/dbraw/zinc/00/19/59/222001959.db2.gz PXZGUXZQBMREOK-SFHVURJKSA-N 0 0 376.456 4.799 1 0 GJAFRN CC(C)(C)C(=O)N1c2ccccc2C[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000058575925 222054115 /nfs/dbraw/zinc/05/41/15/222054115.db2.gz DMCZRWIIWAPGMD-KRWDZBQOSA-N 0 0 391.298 4.936 1 0 GJAFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccco2)n2c(nc3ccccc32)N1 ZINC000064437206 222070914 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CNC(=O)c1ccccc1Nc1cc(Oc2ccc(OC)cc2)ncc1Cl ZINC000073162779 222267460 /nfs/dbraw/zinc/26/74/60/222267460.db2.gz PBOODVLUBNPLLU-UHFFFAOYSA-N 0 0 383.835 4.639 1 0 GJAFRN O=c1ncn2nc(Sc3ccccc3)ccc2c1-c1ccccc1C(F)(F)F ZINC000084615254 222318695 /nfs/dbraw/zinc/31/86/95/222318695.db2.gz RKPHLWYHKVXHAA-UHFFFAOYSA-N 0 0 399.397 4.927 1 0 GJAFRN Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)onc2N1CCCCC1 ZINC000084732603 222320829 /nfs/dbraw/zinc/32/08/29/222320829.db2.gz FXOBUENNLVQGAF-UHFFFAOYSA-N 0 0 375.472 4.686 1 0 GJAFRN COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000095560592 222354590 /nfs/dbraw/zinc/35/45/90/222354590.db2.gz CVBXDQFVFYFZFP-UHFFFAOYSA-N 0 0 396.752 4.706 1 0 GJAFRN CCCCCn1cc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c(=O)cc1C ZINC000095556661 222354747 /nfs/dbraw/zinc/35/47/47/222354747.db2.gz BTWDWNAWMKULEG-QZGUCNERSA-N 0 0 384.564 4.682 1 0 GJAFRN COc1ccc2c(c1)[C@@]1(COC(=N)N1)c1cc(-c3ccccc3Cl)ccc1O2 ZINC000095576519 222356303 /nfs/dbraw/zinc/35/63/03/222356303.db2.gz CPTSXKPUIKUWDU-JOCHJYFZSA-N 0 0 392.842 4.710 1 0 GJAFRN CCC1(CC)c2c(ccc(OC)c2OC)C[C@H]2c3cc4c(cc3CCN21)OCO4 ZINC000095605560 222359794 /nfs/dbraw/zinc/35/97/94/222359794.db2.gz BTZLGXKVLOJMMK-SFHVURJKSA-N 0 0 395.499 4.603 1 0 GJAFRN O=C(Nc1cccc2cccnc21)c1ccc(N2Cc3ccccc3C2=O)cc1 ZINC000096909108 222429695 /nfs/dbraw/zinc/42/96/95/222429695.db2.gz WLODUGKLVZJZCU-UHFFFAOYSA-N 0 0 379.419 4.648 1 0 GJAFRN CCOP(=O)(OCC)[C@H](NC(=O)/C=C/c1ccccc1)c1ccccc1F ZINC000103212586 222491950 /nfs/dbraw/zinc/49/19/50/222491950.db2.gz CSWHSTRHFRNPNM-JWHUVLAVSA-N 0 0 391.379 4.920 1 0 GJAFRN CN1CC[C@@H](NC(=O)Nc2cccc3n[nH]cc32)c2cccc(C(C)(C)C)c21 ZINC000066077956 536456470 /nfs/dbraw/zinc/45/64/70/536456470.db2.gz XGZRRBPKFSGZBB-GOSISDBHSA-N 0 0 377.492 4.563 1 0 GJAFRN CCCC=C1OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC ZINC000085648411 574416736 /nfs/dbraw/zinc/41/67/36/574416736.db2.gz DZMFTLLDUYBHLI-QDGMKNQVSA-N 0 0 380.484 4.922 1 0 endogenous,in-man GJAFRN COc1ccc(-c2c3ccccc3oc2-c2ccc(S(N)(=O)=O)cc2)cc1F ZINC000003814577 581099420 /nfs/dbraw/zinc/09/94/20/581099420.db2.gz BZOBGQWGXDLWEF-UHFFFAOYSA-N 0 0 397.427 4.562 1 0 GJAFRN CC(=O)CCCCCCCCCC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](C)N1C(C)=O ZINC000095910470 291139533 /nfs/dbraw/zinc/13/95/33/291139533.db2.gz JAYRNCQYYDADOS-STZQEDGTSA-N 0 0 381.557 4.808 1 0 biogenic,in-vitro GJAFRN C[C@@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc(O)c(OC3CCCCC3)c2)CC1 ZINC000085629163 291142039 /nfs/dbraw/zinc/14/20/39/291142039.db2.gz KFJBTNJTCAHAGW-FHJLPGHOSA-N 0 0 386.532 4.959 1 0 biogenic,in-vitro GJAFRN CCC[C@@H]1[C@@H](CCC)[C@]2(OC(=O)C3=C2CCC=C3)[C@@]12OC(=O)C1=C2CCC=C1 ZINC000059586653 291140752 /nfs/dbraw/zinc/14/07/52/291140752.db2.gz LSDFCPDLBLFHAT-CHOVIJNXSA-N 0 0 380.484 4.717 1 0 biogenic,in-vitro GJAFRN O=C(c1ccc(Cl)cc1)N1CC(=O)Nc2ccc(F)cc2[C@H]1c1ccccc1 ZINC000002724740 206430950 /nfs/dbraw/zinc/43/09/50/206430950.db2.gz XTMNPAKSHAZRBT-OAQYLSRUSA-N 0 0 394.833 4.663 1 0 GJAFRN CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(CF)(CF)C2)cc1 ZINC000003814645 206493746 /nfs/dbraw/zinc/49/37/46/206493746.db2.gz JWSZCVWFUJUURI-UHFFFAOYSA-N 0 0 380.431 4.859 1 0 GJAFRN COC(=O)c1ccc(C2=NO[C@](C)(c3sc(-c4ccccc4)nc3C)C2)cc1 ZINC000013660403 206987263 /nfs/dbraw/zinc/98/72/63/206987263.db2.gz QEHUCFFOJIRCTI-QFIPXVFZSA-N 0 0 392.480 4.945 3 0 GJAFRN Fc1ccc([C@@H]2NCCO[C@]23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1 ZINC000013817720 207001272 /nfs/dbraw/zinc/00/12/72/207001272.db2.gz SJKYOVFCBLAVEU-YSSFQJQWSA-N 0 0 395.396 4.796 1 0 GJAFRN O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1cccc(Cl)c1 ZINC000014945201 207032969 /nfs/dbraw/zinc/03/29/69/207032969.db2.gz QUVPRPXHCUGNKK-UHFFFAOYSA-N 0 0 377.831 4.894 1 0 GJAFRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C\Br ZINC000026663834 207318266 /nfs/dbraw/zinc/31/82/66/207318266.db2.gz ARPQRZCSJIAGCU-CKMNJZPFSA-N 0 0 377.322 4.888 1 0 GJAFRN CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C ZINC000026399582 207313497 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CCOC(=O)CCCOc1cc(OC)ccc1-c1cc(-c2ccccc2)no1 ZINC000071280820 207931675 /nfs/dbraw/zinc/93/16/75/207931675.db2.gz HNERFVUOTXSSHP-UHFFFAOYSA-N 0 0 381.428 4.739 1 0 GJAFRN FC(F)(F)c1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl ZINC000071335112 207938895 /nfs/dbraw/zinc/93/88/95/207938895.db2.gz QJINYNWZQZSLNQ-UHFFFAOYSA-N 0 0 388.180 4.600 1 0 GJAFRN [O-][n+]1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2c1 ZINC000082156340 208083869 /nfs/dbraw/zinc/08/38/69/208083869.db2.gz ICCJGMYUKMDUCK-UHFFFAOYSA-N 0 0 398.800 4.533 1 0 GJAFRN Cc1c[nH]c(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)n1 ZINC000084690533 208097715 /nfs/dbraw/zinc/09/77/15/208097715.db2.gz GMVNSGUKXHWVSS-UHFFFAOYSA-N 0 0 398.466 4.920 1 0 GJAFRN Cc1noc(/C=C/c2ccccc2)c1N1CN=C2Oc3ccc(C)cc3C=C2C1=O ZINC000084705327 208097752 /nfs/dbraw/zinc/09/77/52/208097752.db2.gz UBFRWRTVWLZYDR-PKNBQFBNSA-N 0 0 397.434 4.640 1 0 GJAFRN CCOC(=O)c1c(O)c2cc(Cl)c(OC)cc2nc1-c1cccc(Cl)c1 ZINC000095554873 208231903 /nfs/dbraw/zinc/23/19/03/208231903.db2.gz JJIRKTIYJYESAZ-UHFFFAOYSA-N 0 0 392.238 4.687 1 0 GJAFRN Cc1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1NC(=O)c1ccccc1 ZINC000095558127 208233029 /nfs/dbraw/zinc/23/30/29/208233029.db2.gz LMROBRLEOAJFEV-UHFFFAOYSA-N 0 0 398.418 4.606 1 0 GJAFRN Cc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccccc3Cl)C2)cc1C ZINC000095572600 208234711 /nfs/dbraw/zinc/23/47/11/208234711.db2.gz JMNWKILWCRGRGO-SFHVURJKSA-N 0 0 383.904 4.737 1 0 GJAFRN CCCCCCOc1cc(=O)c2c(O)cc(-c3ccc4c(c3)OCCO4)oc-2c1 ZINC000096273314 208301300 /nfs/dbraw/zinc/30/13/00/208301300.db2.gz DYKMXTWELNAWLX-UHFFFAOYSA-N 0 0 396.439 4.896 1 0 GJAFRN Nc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 ZINC000096284257 208302100 /nfs/dbraw/zinc/30/21/00/208302100.db2.gz LCDKIGKXANZRMT-UHFFFAOYSA-N 0 0 380.260 4.738 1 0 GJAFRN Brc1ccc(COc2ccc([C@H](C3CC3)n3cncn3)cc2)cc1 ZINC000096938141 208331969 /nfs/dbraw/zinc/33/19/69/208331969.db2.gz HVOWCUZCZGOBHP-IBGZPJMESA-N 0 0 384.277 4.619 1 0 GJAFRN C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C=CCC[C@]34C)[C@@H]1CC[C@@]2(O)Cc1ccccn1 ZINC000118921550 208467404 /nfs/dbraw/zinc/46/74/04/208467404.db2.gz CSTBSFFMFPCNLW-YYVBKRFLSA-N 0 0 381.560 4.679 1 0 GJAFRN O=C(c1ccccc1)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000002456606 220536239 /nfs/dbraw/zinc/53/62/39/220536239.db2.gz OFMNKAGJQBBBLA-NRFANRHFSA-N 0 0 376.843 4.524 3 0 GJAFRN Cc1nn(-c2ccccc2)c2c1c(C)cc(=O)n2Cc1ccc(F)cc1Cl ZINC000008605789 221045857 /nfs/dbraw/zinc/04/58/57/221045857.db2.gz PKZROIHDXSGBEA-UHFFFAOYSA-N 0 0 381.838 4.645 1 0 GJAFRN Fc1ccc(-c2nc(-c3c(F)c(F)nc(F)c3F)[nH]c2-c2ccncc2)cc1 ZINC000013444990 221268282 /nfs/dbraw/zinc/26/82/82/221268282.db2.gz YXKXKUHMIZHMLM-UHFFFAOYSA-N 0 0 388.299 4.896 1 0 GJAFRN S=C(Nc1cccc(Cl)c1)N1CCC(c2cccc(Br)c2)=N1 ZINC000013474243 221269641 /nfs/dbraw/zinc/26/96/41/221269641.db2.gz OBHSTCVILDOZLK-UHFFFAOYSA-N 0 0 394.725 4.909 1 0 GJAFRN CCOc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1 ZINC000013557937 221273143 /nfs/dbraw/zinc/27/31/43/221273143.db2.gz MYGOVZWZCLNDPY-UHFFFAOYSA-N 0 0 390.439 4.599 1 0 GJAFRN C[C@H]1CN(Cc2c[nH]cn2)c2ccccc2CN1C(=O)c1cccc2ccccc21 ZINC000013813348 221290215 /nfs/dbraw/zinc/29/02/15/221290215.db2.gz XTZAHDKEADCAKH-SFHVURJKSA-N 0 0 396.494 4.614 1 0 GJAFRN O=C(c1ccc(O)cc1)N1CCc2c3ccccc3n(Cc3ccccc3)c2C1 ZINC000014946232 221318699 /nfs/dbraw/zinc/31/86/99/221318699.db2.gz QDFMACRGINWYFW-UHFFFAOYSA-N 0 0 382.463 4.594 1 0 GJAFRN Fc1cc(Cl)ccc1[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000072184310 136167380 /nfs/dbraw/zinc/16/73/80/136167380.db2.gz UGROQFKCZGEDOF-JOCHJYFZSA-N 0 0 381.882 4.786 1 0 GJAFRN COc1cccc(-n2nc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2C)c1 ZINC000026379313 221639883 /nfs/dbraw/zinc/63/98/83/221639883.db2.gz CNWOFPAOVBOSJZ-UHFFFAOYSA-N 0 0 376.243 4.748 1 0 GJAFRN COCOc1ccc([C@H]2CC(=O)c3ccc(OC)cc3O2)cc1CC=C(C)C ZINC000028653752 221680796 /nfs/dbraw/zinc/68/07/96/221680796.db2.gz XIKWULINJBHHRA-JOCHJYFZSA-N 0 0 382.456 4.893 1 0 GJAFRN COC(=O)C(C)(C)c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 ZINC000029318547 221691745 /nfs/dbraw/zinc/69/17/45/221691745.db2.gz CKFLSNPFQHLIQL-UHFFFAOYSA-N 0 0 397.496 4.945 1 0 GJAFRN COC(=O)C[C@@H](c1ccccc1)[C@@H](C(=O)N(C(C)C)C(C)C)c1ccccc1 ZINC000036159833 221844806 /nfs/dbraw/zinc/84/48/06/221844806.db2.gz DSVMDASVIIFAHY-GMAHTHKFSA-N 0 0 381.516 4.763 1 0 GJAFRN CC1=CC[C@@H](COc2ccccc2)O[C@]2(C1)c1ccccc1N(CC1CC1)C2=O ZINC000036381983 221856078 /nfs/dbraw/zinc/85/60/78/221856078.db2.gz UGEDTSADEDOHAA-SQJMNOBHSA-N 0 0 389.495 4.843 3 0 GJAFRN Cc1ccn(-c2ccc(C(C)(C)C)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1 ZINC000040976132 221936127 /nfs/dbraw/zinc/93/61/27/221936127.db2.gz OLGFKJJJBLWTNP-UHFFFAOYSA-N 0 0 384.483 4.636 1 0 GJAFRN COC(=O)c1ccc2c(c1)nc(-c1ccccc1)n2CCc1ccc(OC)cc1 ZINC000043064504 221947300 /nfs/dbraw/zinc/94/73/00/221947300.db2.gz ASOGHZHHYKPUEM-UHFFFAOYSA-N 0 0 386.451 4.741 1 0 GJAFRN Cc1sc(C(N)=O)nc1-c1cccc(-c2ccccc2OC(F)(F)F)c1 ZINC000058581545 222053346 /nfs/dbraw/zinc/05/33/46/222053346.db2.gz DXHGLNZVLLYULD-UHFFFAOYSA-N 0 0 378.375 4.783 1 0 GJAFRN CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn43)cc21 ZINC000063539256 222068154 /nfs/dbraw/zinc/06/81/54/222068154.db2.gz YMSZHISTTIUBDG-UHFFFAOYSA-N 0 0 379.370 4.865 1 0 GJAFRN COc1ccc([C@@H]2CC(c3cc4ccccc4o3)=NN2C(=O)c2ccncc2)cc1 ZINC000064516795 222072821 /nfs/dbraw/zinc/07/28/21/222072821.db2.gz MHSOMORPRBGQRC-NRFANRHFSA-N 0 0 397.434 4.828 1 0 GJAFRN C[C@](O)(c1ccc(S(=O)(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F ZINC000064559030 222074096 /nfs/dbraw/zinc/07/40/96/222074096.db2.gz LUUQOLRTSMOAEH-AWEZNQCLSA-N 0 0 399.217 4.596 1 0 GJAFRN CCN(CC)c1ccc2c(c1)Oc1ncnc(N)c1[C@@H]2c1ccc(Cl)cc1 ZINC000066105031 222137120 /nfs/dbraw/zinc/13/71/20/222137120.db2.gz LDDJGWLRRDVTIF-GOSISDBHSA-N 0 0 380.879 4.844 1 0 GJAFRN COc1cc(-c2cscc2-c2ccc3c(c2)OCCO3)cc(OC)c1OC ZINC000072140930 222210569 /nfs/dbraw/zinc/21/05/69/222210569.db2.gz OGNXVGBYMGYFBU-UHFFFAOYSA-N 0 0 384.453 4.879 1 0 GJAFRN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](CCc1ccccc1)C2 ZINC000072137940 222210605 /nfs/dbraw/zinc/21/06/05/222210605.db2.gz JZOAYDGYVCARNX-APWZRJJASA-N 0 0 398.915 4.749 3 0 GJAFRN CCCCc1ccc(-n2nc3cc(Cl)c(C(=O)NC(C)(C)C)cc3n2)cc1 ZINC000072134149 222211037 /nfs/dbraw/zinc/21/10/37/222211037.db2.gz MXZQLBKWPMKXCP-UHFFFAOYSA-N 0 0 384.911 4.945 1 0 GJAFRN O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)O[C@H](C1CCCCC1)C2 ZINC000072136679 222211374 /nfs/dbraw/zinc/21/13/74/222211374.db2.gz LWQXCNBRBXZHDG-RDJZCZTQSA-N 0 0 376.909 4.697 3 0 GJAFRN Cc1cc(-c2cc(F)cc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1cnccn1 ZINC000072176741 222216425 /nfs/dbraw/zinc/21/64/25/222216425.db2.gz QNPYBAHSSMSVTI-HXUWFJFHSA-N 0 0 396.853 4.617 1 0 GJAFRN COc1ccccc1CCn1cnc(-c2ccc(OC)c(OC)c2)c1C(C)C ZINC000095565537 222355929 /nfs/dbraw/zinc/35/59/29/222355929.db2.gz OTQFUMHPQUDKDL-UHFFFAOYSA-N 0 0 380.488 4.942 3 0 GJAFRN Cc1ccnc(NC(=S)N2CCC(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000095567533 222356521 /nfs/dbraw/zinc/35/65/21/222356521.db2.gz BKTYFEQCNXQKLS-UHFFFAOYSA-N 0 0 379.451 4.985 1 0 GJAFRN O=C(Nc1cc(C(F)(F)F)ccn1)c1cc(Cl)cc(Oc2cncnc2)c1 ZINC000096938959 222433031 /nfs/dbraw/zinc/43/30/31/222433031.db2.gz ZERPBBRTSAVHEV-UHFFFAOYSA-N 0 0 394.740 4.588 1 0 GJAFRN COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc2sc(C)nc2c1 ZINC000098176757 222453681 /nfs/dbraw/zinc/45/36/81/222453681.db2.gz OGPWWHGEUOVJDV-QGZVFWFLSA-N 0 0 396.512 4.876 1 0 GJAFRN COc1ccc(-c2c(OC)c3c(cc4c(c3OC)C=CC(C)(C)O4)oc2=O)cc1 ZINC000003978531 560192633 /nfs/dbraw/zinc/19/26/33/560192633.db2.gz UPHWJAWTGRBPAJ-UHFFFAOYSA-N 0 0 394.423 4.670 1 0 in-vitro GJAFRN CCC[C@H]1[C@H](CCC)[C@@]2(OC(=O)C3=C2CCC=C3)[C@@]12OC(=O)C1=C2CCC=C1 ZINC000014421749 571705790 /nfs/dbraw/zinc/70/57/90/571705790.db2.gz LSDFCPDLBLFHAT-NVXDSCFRSA-N 0 0 380.484 4.717 1 0 endogenous,in-man GJAFRN C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1 ZINC000028523051 581092525 /nfs/dbraw/zinc/09/25/25/581092525.db2.gz DFEMSYAWXROBIG-NHTMILBNSA-N 0 0 389.474 4.886 1 0 GJAFRN CC(C)N(Cc1cnccn1)C(=O)Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000027985969 581099146 /nfs/dbraw/zinc/09/91/46/581099146.db2.gz LAXDTCKZLJVRNY-UHFFFAOYSA-N 0 0 384.483 4.605 1 0 GJAFRN COc1ccc(-c2c(O)cc3c(c2OC)C(C)=N[C@@H](C)C3)c2cc(C)cc(O)c12 ZINC000013359327 291141189 /nfs/dbraw/zinc/14/11/89/291141189.db2.gz PAWGASJYAHGFQZ-ZDUSSCGKSA-N 0 0 391.467 4.997 1 0 biogenic,in-vitro GJAFRN Cc1ccccc1-n1c(CC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O ZINC000001848970 212258575 /nfs/dbraw/zinc/25/85/75/212258575.db2.gz VWYNUZPWRZNSLA-UHFFFAOYSA-N 0 0 388.854 4.773 1 0 GJAFRN CC1=NN(c2ccc(C)cc2)[C@@]2(C1)SCC(=O)N2c1nc2ccccc2s1 ZINC000001082384 212214996 /nfs/dbraw/zinc/21/49/96/212214996.db2.gz VYYKFCUKEMHPFX-FQEVSTJZSA-N 0 0 394.525 4.625 1 0 GJAFRN Cc1cc(C)cc(Sc2c(C)c[nH]c(=O)c2NC(=O)Cc2ccccc2)c1 ZINC000005892082 212147493 /nfs/dbraw/zinc/14/74/93/212147493.db2.gz RICRLAMHMKSDTK-UHFFFAOYSA-N 0 0 378.497 4.633 1 0 GJAFRN O=C(NCc1ccc(Cc2c[nH]cn2)cc1)Nc1cc(Cl)cc(Cl)c1 ZINC000004821673 212145637 /nfs/dbraw/zinc/14/56/37/212145637.db2.gz CXNCQFJNXQAFND-UHFFFAOYSA-N 0 0 375.259 4.629 1 0 GJAFRN C/C=C/C(=O)Nc1ccc2c(c1)ncnc2Nc1cccc(Br)c1 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CC(=O)N[C@@H](CC(=O)N(Cc1ccccc1)c1ccc(C)cc1)c1ccccc1 ZINC000012739505 221222489 /nfs/dbraw/zinc/22/24/89/221222489.db2.gz GQHPXGYTVFGEDD-DEOSSOPVSA-N 0 0 386.495 4.796 3 0 GJAFRN CS(=O)(=O)c1ccc(-c2cc3c(cc2CC2CCCCCC2)OCO3)cc1 ZINC000013530409 221271157 /nfs/dbraw/zinc/27/11/57/221271157.db2.gz ZWQGSIFIMLRYHE-UHFFFAOYSA-N 0 0 386.513 4.999 1 0 GJAFRN CCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c21 ZINC000013553426 221272814 /nfs/dbraw/zinc/27/28/14/221272814.db2.gz YFMXMTCCQRITRO-UHFFFAOYSA-N 0 0 393.318 4.723 1 0 GJAFRN Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCN(C)c3ccccc32)cc1 ZINC000013757946 221287943 /nfs/dbraw/zinc/28/79/43/221287943.db2.gz BMDKDGWTPVFWDF-UHFFFAOYSA-N 0 0 399.494 4.734 1 0 GJAFRN COc1cccc(NC(=O)c2cnc(N3CCC(C)CC3)c(C(F)(F)F)c2)c1 ZINC000066074143 136164326 /nfs/dbraw/zinc/16/43/26/136164326.db2.gz BPGSKMFBMXLBMW-UHFFFAOYSA-N 0 0 393.409 4.598 1 0 GJAFRN O=C(c1cnc2c(ccn2C2CCCCC2)c1)N1CCN(c2ccccc2)CC1 ZINC000072323618 136168288 /nfs/dbraw/zinc/16/82/88/136168288.db2.gz XWGGOIJZWOLNQM-UHFFFAOYSA-N 0 0 388.515 4.504 2 0 GJAFRN O=C1Nc2ccccc2C(c2ccccc2F)=N[C@H]1Cc1c[nH]c2ccccc12 ZINC000028235528 221671960 /nfs/dbraw/zinc/67/19/60/221671960.db2.gz MYGYSHBRXCCKPY-QFIPXVFZSA-N 0 0 383.426 4.708 1 0 GJAFRN CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@@H](C)CC2 ZINC000028707886 221682754 /nfs/dbraw/zinc/68/27/54/221682754.db2.gz UQKSYQYWUHUIEH-LBPRGKRZSA-N 0 0 376.547 4.669 1 0 GJAFRN Fc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1sccc1N2 ZINC000053275930 222009703 /nfs/dbraw/zinc/00/97/03/222009703.db2.gz ONFDWEOKJFIGMN-UHFFFAOYSA-N 0 0 392.503 4.840 1 0 GJAFRN O=C(CCSc1nnc(-c2cccnc2)o1)Nc1c(Cl)cccc1Cl ZINC000054439155 222013767 /nfs/dbraw/zinc/01/37/67/222013767.db2.gz KLJJVVPXGNDKPX-UHFFFAOYSA-N 0 0 395.271 4.559 1 0 GJAFRN CCCCN(C=O)c1c(CC)nc2c(OCc3cccc(Cl)c3)cccn21 ZINC000061930529 222064388 /nfs/dbraw/zinc/06/43/88/222064388.db2.gz HMTZKTDFFQQPFY-UHFFFAOYSA-N 0 0 385.895 4.892 3 0 GJAFRN CC(C)NC(=O)[C@]1(C)CCCN1C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000061928454 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CNC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1 ZINC000072118086 222207798 /nfs/dbraw/zinc/20/77/98/222207798.db2.gz USSPWQGMEIGGND-QFIPXVFZSA-N 0 0 399.498 4.537 1 0 GJAFRN COc1ccc([C@@H]2O[C@@H](CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1 ZINC000072138642 222210396 /nfs/dbraw/zinc/21/03/96/222210396.db2.gz OOHLAKRSBDGQSK-UGKGYDQZSA-N 0 0 394.467 4.722 3 0 GJAFRN Nc1nc2c(ccn2Cc2ccccc2)c(Nc2cccc(Br)c2)n1 ZINC000073296519 222269676 /nfs/dbraw/zinc/26/96/76/222269676.db2.gz ODNOXDGDVDWXGJ-UHFFFAOYSA-N 0 0 394.276 4.568 1 0 GJAFRN Cc1csc(N(C(=O)[C@H](C)Sc2ccc(-c3ccccc3)nn2)C2CC2)n1 ZINC000084758925 222320837 /nfs/dbraw/zinc/32/08/37/222320837.db2.gz PUVLCLUXGUVHNN-AWEZNQCLSA-N 0 0 396.541 4.585 1 0 GJAFRN Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 ZINC000084690822 222321554 /nfs/dbraw/zinc/32/15/54/222321554.db2.gz IIZZQZANQFYVIQ-UHFFFAOYSA-N 0 0 398.466 4.622 1 0 GJAFRN CN(Cc1ccccc1I)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000095561301 222354084 /nfs/dbraw/zinc/35/40/84/222354084.db2.gz DGNNZDCVHAUCEY-HOTGVXAUSA-N 0 0 381.301 4.715 1 0 GJAFRN COC(=O)c1ccc2nc(-c3ccc(C)cc3)c(Cc3ccccc3OC)n2c1 ZINC000095605190 222358940 /nfs/dbraw/zinc/35/89/40/222358940.db2.gz VMNPEVLQIYNEEM-UHFFFAOYSA-N 0 0 386.451 4.696 3 0 GJAFRN C[C@]12C[C@H](c3ccccc3O1)N(C(=O)c1ccco1)C(=S)N2c1ccccc1 ZINC000004821874 570517954 /nfs/dbraw/zinc/51/79/54/570517954.db2.gz WYSHBFHFJNIXIG-VGOFRKELSA-N 0 0 390.464 4.767 1 0 GJAFRN COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](C1CCCCC1)O2 ZINC000026179003 581100256 /nfs/dbraw/zinc/10/02/56/581100256.db2.gz UYCHJDRKQKLTMT-OAQYLSRUSA-N 0 0 387.501 4.748 1 0 GJAFRN COc1cccc2cc(C)c(-c3c(O)cc4c(c3OC)C(C)=N[C@@H](C)C4)c(O)c21 ZINC000013359356 291141202 /nfs/dbraw/zinc/14/12/02/291141202.db2.gz RNIXEBRWBVAKGH-ZDUSSCGKSA-N 0 0 391.467 4.997 1 0 biogenic,in-vitro GJAFRN Cc1nc(-c2cc(C)c(OCCCc3cc(C(F)(F)F)no3)c(C)c2)no1 ZINC000001535251 212248955 /nfs/dbraw/zinc/24/89/55/212248955.db2.gz ZBKSFPHDEQYTBI-UHFFFAOYSA-N 0 0 381.354 4.680 1 0 GJAFRN 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O=C(Nc1cccc2n[nH]cc21)N[C@@H]1CCN(Cc2ccccc2)c2ccccc21 ZINC000035794443 207500229 /nfs/dbraw/zinc/50/02/29/207500229.db2.gz CVNOORHKMWKCEI-OAQYLSRUSA-N 0 0 397.482 4.836 1 0 GJAFRN O=S(=O)(c1ccc(Cl)cc1)N1N=C2CCCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000043019409 207627545 /nfs/dbraw/zinc/62/75/45/207627545.db2.gz JRVPXZXUVWFKBZ-MJGOQNOKSA-N 0 0 392.883 4.771 1 0 GJAFRN NC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)n(-c3ccccc3F)n2)cc1 ZINC000043062761 207627710 /nfs/dbraw/zinc/62/77/10/207627710.db2.gz IHUAYBMGYWVPNM-UHFFFAOYSA-N 0 0 375.378 4.583 1 0 GJAFRN Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cccnc1 ZINC000040891624 207612457 /nfs/dbraw/zinc/61/24/57/207612457.db2.gz RAKQGQRMHIXLRO-UHFFFAOYSA-N 0 0 399.372 4.913 1 0 GJAFRN COc1cccc(-c2cnc3c(NC=O)cc(-c4cc(C)c(O)c(C)c4)cn23)c1 ZINC000061927178 207790890 /nfs/dbraw/zinc/79/08/90/207790890.db2.gz WZYRZXWVOOLASC-UHFFFAOYSA-N 0 0 387.439 4.568 3 0 GJAFRN COc1cccc(O)c1C[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)c1ccc(C)cc1 ZINC000095595954 208237138 /nfs/dbraw/zinc/23/71/38/208237138.db2.gz TVUBNGZGFXPVBV-WSTZPKSXSA-N 0 0 381.516 4.540 1 0 GJAFRN COc1ccc([C@]2(c3cc(C(C)(C)C)ccc3O)C(=O)Nc3ccccc32)cc1 ZINC000096937498 208331095 /nfs/dbraw/zinc/33/10/95/208331095.db2.gz WIERJMIZOIZULH-VWLOTQADSA-N 0 0 387.479 4.985 1 0 GJAFRN Nc1cccc(/C=C2\SC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)c1 ZINC000096905870 208326806 /nfs/dbraw/zinc/32/68/06/208326806.db2.gz ODZOELQRCCGMNL-DHDCSXOGSA-N 0 0 378.375 4.524 1 0 GJAFRN O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1 ZINC000101150489 208387308 /nfs/dbraw/zinc/38/73/08/208387308.db2.gz KQAQQTRQYSXKHD-UHFFFAOYSA-N 0 0 397.413 4.536 1 0 GJAFRN O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccoc4)cnc3[nH]2)c1)N1CCCC1 ZINC000103271535 208424054 /nfs/dbraw/zinc/42/40/54/208424054.db2.gz KWBPVDPCQXJEQH-UHFFFAOYSA-N 0 0 391.406 4.652 1 0 GJAFRN COc1c(F)cccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1 ZINC000169340926 208731650 /nfs/dbraw/zinc/73/16/50/208731650.db2.gz GEBUMAFBUKDPJZ-UHFFFAOYSA-N 0 0 378.403 4.647 1 0 GJAFRN Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)CC1CCCCC1)CC(=O)N2 ZINC000002456262 220534940 /nfs/dbraw/zinc/53/49/40/220534940.db2.gz RSPSWADIDNBQDY-XMMPIXPASA-N 0 0 394.490 4.975 1 0 GJAFRN COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000004174207 220690295 /nfs/dbraw/zinc/69/02/95/220690295.db2.gz PPSOGJVBAUGEGW-HXUWFJFHSA-N 0 0 392.480 4.757 3 0 GJAFRN CCc1c(C)nc(OC)c(NC(=O)C(C)(C)C)c1[C@](C)(O)c1cc(C)cc(C)c1 ZINC000005847238 220901873 /nfs/dbraw/zinc/90/18/73/220901873.db2.gz SPNJGNNPWDQKEI-XMMPIXPASA-N 0 0 398.547 4.818 1 0 GJAFRN CCOc1ccc(C2=NNC(c3cccs3)=Nc3ccc(OCC)cc32)cc1 ZINC000008581700 221044559 /nfs/dbraw/zinc/04/45/59/221044559.db2.gz XBSITUDHRGZYHA-UHFFFAOYSA-N 0 0 391.496 4.979 1 0 GJAFRN Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1 ZINC000013470197 221269177 /nfs/dbraw/zinc/26/91/77/221269177.db2.gz HBELXDSVRMNXTN-GGAORHGYSA-N 0 0 379.504 4.592 1 0 GJAFRN Cc1cc(C)cc(C(=O)C2(NC(=O)c3ccc4c(c3C)OCO4)CCCCC2)c1 ZINC000013490033 221270561 /nfs/dbraw/zinc/27/05/61/221270561.db2.gz FEUFKYIMDJWZJV-UHFFFAOYSA-N 0 0 393.483 4.656 1 0 GJAFRN CC(=O)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1cc(Cl)sc1Cl ZINC000013492185 221270669 /nfs/dbraw/zinc/27/06/69/221270669.db2.gz QXAIRUMSJCQPPJ-UHFFFAOYSA-N 0 0 378.240 4.615 1 0 GJAFRN Cc1nc2c(C(=O)Nc3c(Cl)cccc3Cl)cccn2c1Br ZINC000013778316 221288601 /nfs/dbraw/zinc/28/86/01/221288601.db2.gz GHXXOTKBLXZXDK-UHFFFAOYSA-N 0 0 399.075 4.964 1 0 GJAFRN Cc1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Cl)n1 ZINC000013814667 221290138 /nfs/dbraw/zinc/29/01/38/221290138.db2.gz WOYJTHBPOAICKQ-UHFFFAOYSA-N 0 0 383.679 4.728 1 0 GJAFRN COC(=O)c1c(=O)c2ccccc2oc1-c1ccc(OCc2ccccc2)cc1 ZINC000013820331 221290454 /nfs/dbraw/zinc/29/04/54/221290454.db2.gz PVJFVQYTULRGST-UHFFFAOYSA-N 0 0 386.403 4.826 1 0 GJAFRN O=C(N[C@@H](Cc1ccccc1)c1ncc[nH]1)C(c1ccccc1)c1ccccc1 ZINC000013741264 221286739 /nfs/dbraw/zinc/28/67/39/221286739.db2.gz OXWGOFHIZVUDGE-QFIPXVFZSA-N 0 0 381.479 4.642 1 0 GJAFRN CC(C)c1ccccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O ZINC000059281772 136155707 /nfs/dbraw/zinc/15/57/07/136155707.db2.gz GPKBIZZVLUSBNO-UHFFFAOYSA-N 0 0 391.298 4.606 1 0 GJAFRN CN1CC[C@H](NC(=O)Nc2cccc3n[nH]cc32)c2cccc(C(C)(C)C)c21 ZINC000066077954 136164290 /nfs/dbraw/zinc/16/42/90/136164290.db2.gz XGZRRBPKFSGZBB-SFHVURJKSA-N 0 0 377.492 4.563 1 0 GJAFRN O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4ccncc4)s3)cccc12 ZINC000100077869 136188986 /nfs/dbraw/zinc/18/89/86/136188986.db2.gz ACTPHXHOJMPOIM-UHFFFAOYSA-N 0 0 389.480 4.969 1 0 GJAFRN O=c1cc(N2CCCCC2)oc2c1cccc2-c1cc(-c2cccnc2)ccn1 ZINC000100077979 136188998 /nfs/dbraw/zinc/18/89/98/136188998.db2.gz POLJIDKBYXCPET-UHFFFAOYSA-N 0 0 383.451 4.907 1 0 GJAFRN C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@H]3CCCN(C(=O)C(F)(F)F)[C@@]3(C)CC[C@@H]12 ZINC000026969931 221648773 /nfs/dbraw/zinc/64/87/73/221648773.db2.gz KAIIHWJRRCUXFV-VWODBBQFSA-N 0 0 387.486 4.533 1 0 GJAFRN CCO[C@H]1Cc2ccccc2[C@H]1Nc1nc(C)c(Oc2cc(C)ccn2)nc1C ZINC000028956427 221686914 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CC1(C(=O)[O-])CC[NH+]([C@H]2CC[C@]3(C2)Cc2ccccc2Cc2ccccc23)CC1 ZINC000064454012 222070234 /nfs/dbraw/zinc/07/02/34/222070234.db2.gz HDDLHPPRMNRBQB-BKMJKUGQSA-N 0 0 389.539 4.811 1 0 GJAFRN COc1cc2ncnc(N(C)c3ccc(C)c(C(F)(F)F)c3)c2cc1OC ZINC000064453775 222070581 /nfs/dbraw/zinc/07/05/81/222070581.db2.gz RHXAUXFHWCFZND-UHFFFAOYSA-N 0 0 377.366 4.742 1 0 GJAFRN CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)[C@H](c2cccs2)c2c[nH]nc2N1 ZINC000064417319 222071510 /nfs/dbraw/zinc/07/15/10/222071510.db2.gz LGIFFZPQKGRRKH-INIZCTEOSA-N 0 0 388.855 4.734 1 0 GJAFRN CCc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2Cl)c1=O ZINC000064527131 222072342 /nfs/dbraw/zinc/07/23/42/222072342.db2.gz YTEISNROOAVZQK-UHFFFAOYSA-N 0 0 381.863 4.756 1 0 GJAFRN O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000066112115 222137571 /nfs/dbraw/zinc/13/75/71/222137571.db2.gz QQKYRHGJXBDBHG-UHFFFAOYSA-N 0 0 386.455 4.980 1 0 GJAFRN Cc1cc(C)cc(-c2cc3cc(C(=O)NC(C)(C)C)ccc3n2C[C@@H](C)O)c1 ZINC000066111746 222137673 /nfs/dbraw/zinc/13/76/73/222137673.db2.gz CELTXAXVXKSEGR-QGZVFWFLSA-N 0 0 378.516 4.834 1 0 GJAFRN CCCCCn1c2ccccc2cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O ZINC000072106038 222206097 /nfs/dbraw/zinc/20/60/97/222206097.db2.gz BWLJNWKRNQHRNF-UHFFFAOYSA-N 0 0 392.543 4.890 1 0 GJAFRN O=C(Nc1ccccc1F)c1cc2ccc(O)cc2o/c1=N\c1ccccc1F ZINC000073407300 222271398 /nfs/dbraw/zinc/27/13/98/222271398.db2.gz SQNRYFRSPCYXID-ROMGYVFFSA-N 0 0 392.361 4.901 1 0 GJAFRN [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1cccc(Cl)c1)C(=O)[O-] ZINC000084619824 222318131 /nfs/dbraw/zinc/31/81/31/222318131.db2.gz ACJYMJDGPOZZLK-FQEVSTJZSA-N 0 0 397.927 4.777 1 0 GJAFRN CC1(C)Oc2cc(C(=O)c3coc4ccccc34)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 ZINC000084655261 222320243 /nfs/dbraw/zinc/32/02/43/222320243.db2.gz IGDLLEIQVYQAGP-QGPMSJSTSA-N 0 0 392.451 4.785 1 0 GJAFRN c1ccc(-c2nnc(-c3ccccn3)nc2N2CC[C@@H](c3ccccc3)C2)cc1 ZINC000095571167 222356991 /nfs/dbraw/zinc/35/69/91/222356991.db2.gz SEBLNZIJHSYUHP-HXUWFJFHSA-N 0 0 379.467 4.595 1 0 GJAFRN COc1ccc2c(c1)sc1c2ncnc1Nc1cc(OC)c(OC)c(OC)c1 ZINC000095596748 222357879 /nfs/dbraw/zinc/35/78/79/222357879.db2.gz XAQQJWJBURALHA-UHFFFAOYSA-N 0 0 397.456 4.623 1 0 GJAFRN COc1ccc(Oc2c(Cl)cnn(Cc3ccc(C(C)C)cc3)c2=O)cc1 ZINC000095595233 222358178 /nfs/dbraw/zinc/35/81/78/222358178.db2.gz YXFWIIROJBSUOC-UHFFFAOYSA-N 0 0 384.863 4.869 1 0 GJAFRN COCCn1c(C)c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21 ZINC000095607043 222359169 /nfs/dbraw/zinc/35/91/69/222359169.db2.gz RGLUCTFRNHDAOB-LZGLPUDESA-N 0 0 398.547 4.549 1 0 GJAFRN O=C(Nc1cccc(C(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1 ZINC000096939139 222432424 /nfs/dbraw/zinc/43/24/24/222432424.db2.gz HDJTXCGDJDPQRD-UHFFFAOYSA-N 0 0 376.750 4.507 1 0 GJAFRN Cc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3cccnn3)c1)=N2 ZINC000101383396 222472005 /nfs/dbraw/zinc/47/20/05/222472005.db2.gz OBJUJKUDVGWCOZ-UHFFFAOYSA-N 0 0 396.372 4.934 1 0 GJAFRN CCc1c(=O)[nH]c(=S)n(OCc2ccccc2)c1Sc1cc(C)cc(C)c1 ZINC000103186239 222491551 /nfs/dbraw/zinc/49/15/51/222491551.db2.gz JTYGDRLANYQPQF-UHFFFAOYSA-N 0 0 398.553 4.865 1 0 GJAFRN COC(=O)c1ccc(N2C(=O)c3ccccc3N[C@@H]2[C@H](C)c2ccccc2)cc1 ZINC000040897753 536729422 /nfs/dbraw/zinc/72/94/22/536729422.db2.gz XXBZVNPPIUPMNT-ZHRRBRCNSA-N 0 0 386.451 4.675 1 0 GJAFRN COc1ccc2c(c1)[C@@H](C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2 ZINC000064548808 537006431 /nfs/dbraw/zinc/00/64/31/537006431.db2.gz ZZXNIZHTRGWYOO-QGZVFWFLSA-N 0 0 391.490 4.956 1 0 GJAFRN CCC[C@H]1[C@H](CCC)[C@@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1 ZINC000005663800 560109923 /nfs/dbraw/zinc/10/99/23/560109923.db2.gz LSDFCPDLBLFHAT-UWXQAFAOSA-N 0 0 380.484 4.717 1 0 in-man GJAFRN CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO ZINC000032840849 571745412 /nfs/dbraw/zinc/74/54/12/571745412.db2.gz IXSYVBCFIGEECR-JLNKQSITSA-N 0 0 376.537 4.805 1 0 endogenous,in-man GJAFRN CCC[C@@H]1[C@H](CCC)[C@@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1 ZINC000013360030 574413197 /nfs/dbraw/zinc/41/31/97/574413197.db2.gz LSDFCPDLBLFHAT-WNXIRNOKSA-N 0 0 380.484 4.717 1 0 endogenous,in-man GJAFRN CCC[C@@H]1[C@H](CCC)[C@]2(OC(=O)C3=C2CCC=C3)[C@]12OC(=O)C1=C2CCC=C1 ZINC000014421741 206297074 /nfs/dbraw/zinc/29/70/74/206297074.db2.gz LSDFCPDLBLFHAT-GKIBHXGMSA-N 0 0 380.484 4.717 1 0 endogenous,in-man GJAFRN COc1ccccc1NC(=O)N1CCC(c2nc3cc(C)c(C)cc3[nH]2)CC1 ZINC000001326476 206373140 /nfs/dbraw/zinc/37/31/40/206373140.db2.gz RBAOHTAGKFZWOU-UHFFFAOYSA-N 0 0 378.476 4.600 3 0 GJAFRN O=[S@@]1c2ccccc2SC1=c1ccc(=C2Sc3ccccc3S2)cc1 ZINC000001620159 206387145 /nfs/dbraw/zinc/38/71/45/206387145.db2.gz ADPFMKNCLZCAMG-VWLOTQADSA-N 0 0 396.583 4.630 1 0 GJAFRN CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1 ZINC000013494186 206978643 /nfs/dbraw/zinc/97/86/43/206978643.db2.gz IYCDWLAUDJBQJO-UHFFFAOYSA-N 0 0 388.511 4.722 1 0 GJAFRN C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863684 207001961 /nfs/dbraw/zinc/00/19/61/207001961.db2.gz JPHUTKJINPEEPQ-RQOWECAXSA-N 0 0 383.249 4.651 1 0 GJAFRN C[C@@H](O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c([C@H](C)O)c3C1)CCC4)CCC2 ZINC000017254890 207087500 /nfs/dbraw/zinc/08/75/00/207087500.db2.gz ZHTIYCLFXYIHRK-XKAURWHASA-N 0 0 388.551 4.654 1 0 GJAFRN COC(=O)Cc1c(C)n(C(=O)c2cccc3ccccc32)c2ccc(OC)cc21 ZINC000026381808 207312590 /nfs/dbraw/zinc/31/25/90/207312590.db2.gz PSUORRHKCQOQAN-UHFFFAOYSA-N 0 0 387.435 4.516 1 0 GJAFRN CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]3CC[C@@H](C(=O)c4ccc[nH]4)[C@@]3(C)CC[C@@H]12 ZINC000026388480 207312883 /nfs/dbraw/zinc/31/28/83/207312883.db2.gz OWMWQKPUPFZUNE-UAVMXWPGSA-N 0 0 382.548 4.677 1 0 GJAFRN [NH3+][C@@H](C/C=C(/c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)[O-] ZINC000028768974 207347807 /nfs/dbraw/zinc/34/78/07/207347807.db2.gz KMPYCKYISJFXDN-LPRAYXGFSA-N 0 0 379.406 4.866 1 0 GJAFRN Cc1ccc(S(=O)(=O)N2CCC(Br)=C[C@@H]2C2CCCCC2)cc1 ZINC000028704335 207347062 /nfs/dbraw/zinc/34/70/62/207347062.db2.gz RCLXGVAWSINEQH-GOSISDBHSA-N 0 0 398.366 4.617 1 0 GJAFRN CCOC(=O)C(=O)Nc1cc(Cl)c(Oc2ccc3[nH]ccc3c2)c(Cl)c1 ZINC000028347761 207340241 /nfs/dbraw/zinc/34/02/41/207340241.db2.gz PPAKXZJQONERAX-UHFFFAOYSA-N 0 0 393.226 4.769 1 0 GJAFRN CC(=O)Nc1ccc(Nc2nc(-c3c(C)nc4ccc(C)cn43)cs2)cc1 ZINC000028824998 207350235 /nfs/dbraw/zinc/35/02/35/207350235.db2.gz YSSUXEXZIPZIAE-UHFFFAOYSA-N 0 0 377.473 4.777 1 0 GJAFRN CN(C)c1ccc(-c2ccc3c(c2)ncc(C(N)=O)c3Nc2ccccc2)cc1 ZINC000028960503 207354092 /nfs/dbraw/zinc/35/40/92/207354092.db2.gz ZHMUHIGWFWGPDC-UHFFFAOYSA-N 0 0 382.467 4.810 1 0 GJAFRN CCCC[C@@H]1C=Cc2c3c(c4oc(=O)cc(CCC)c4c2O1)C(=O)[C@@H](C)CO3 ZINC000029133555 207358153 /nfs/dbraw/zinc/35/81/53/207358153.db2.gz DJOCZEDOZMEOHG-DZGCQCFKSA-N 0 0 382.456 4.921 1 0 GJAFRN CC(=O)Oc1c2ccc(Cl)cc2c(OC(C)=O)c(OC(C)C)c1OC(C)C ZINC000029315395 207360240 /nfs/dbraw/zinc/36/02/40/207360240.db2.gz RFYYEPCULKPBKZ-UHFFFAOYSA-N 0 0 394.851 4.918 1 0 GJAFRN O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2Oc2ccccc2)O1 ZINC000029409009 207362324 /nfs/dbraw/zinc/36/23/24/207362324.db2.gz OJTHMHWHGOIVPG-ZNTRNPIHSA-N 0 0 379.239 4.865 1 0 GJAFRN Cc1ncccc1Oc1ccc(NC(=O)N2CCc3cc(Cl)ccc32)cn1 ZINC000029553510 207364438 /nfs/dbraw/zinc/36/44/38/207364438.db2.gz KXFAFOLRVYUQGO-UHFFFAOYSA-N 0 0 380.835 4.825 1 0 GJAFRN CCC(=O)C(CCCCCCOc1ccc(OCCO)cc1Cl)=C(O)CC ZINC000032138840 207394262 /nfs/dbraw/zinc/39/42/62/207394262.db2.gz LHZGFOYRRKFRDE-UHFFFAOYSA-N 0 0 398.927 4.615 1 0 GJAFRN CCOP(=O)(OCC)[C@@H](CCN(O)C=O)c1ccc(Cl)c(Cl)c1 ZINC000035049458 207481682 /nfs/dbraw/zinc/48/16/82/207481682.db2.gz BFXYWUOEXNZNLO-AWEZNQCLSA-N 0 0 384.196 4.538 1 0 GJAFRN C[C@@H]1CC[C@H]2[C@@H](CCCCc3ccccc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 ZINC000040475027 207598525 /nfs/dbraw/zinc/59/85/25/207598525.db2.gz MPBSXQIDQGNTFQ-BMTBUKBJSA-N 0 0 384.516 4.856 1 0 GJAFRN CCCCn1nc(CC)c2c1-c1nnc(-c3scc(C)c3Cl)n1CC2 ZINC000040576445 207602479 /nfs/dbraw/zinc/60/24/79/207602479.db2.gz GLTIOOWYKGKJST-UHFFFAOYSA-N 0 0 375.929 4.751 1 0 GJAFRN COc1ccc(NC(=S)N[C@@H]2CC(C)(C)Oc3ccc(Cl)cc32)cc1 ZINC000040896113 207613323 /nfs/dbraw/zinc/61/33/23/207613323.db2.gz WAZQGAQDJSTRRR-MRXNPFEDSA-N 0 0 376.909 4.937 1 0 GJAFRN CO[C@@H]1OC(c2ccccc2)=C(c2ccc(C(N)=O)cc2)c2ccc(F)cc21 ZINC000095567553 208234224 /nfs/dbraw/zinc/23/42/24/208234224.db2.gz KIZIQJFJKCXQAA-HSZRJFAPSA-N 0 0 375.399 4.516 3 0 GJAFRN O=C(NC1CCCCC1)[C@H](c1ccnc2ccccc21)N1CCc2ccccc2C1 ZINC000095570383 208234956 /nfs/dbraw/zinc/23/49/56/208234956.db2.gz BHEBFNOMPOLHMJ-VWLOTQADSA-N 0 0 399.538 4.783 3 0 GJAFRN CCN(CC)C(=O)[C@H]1Sc2ccccc2-c2c1c1cccnc1n2CCF ZINC000096909215 208328393 /nfs/dbraw/zinc/32/83/93/208328393.db2.gz JWVQHHIHZZRFTL-IBGZPJMESA-N 0 0 383.492 4.688 1 0 GJAFRN Cn1c(-c2ccco2)nc2c1ncnc2NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000103272035 208423647 /nfs/dbraw/zinc/42/36/47/208423647.db2.gz AFPYJJLDUPLMID-UHFFFAOYSA-N 0 0 395.422 4.543 1 0 GJAFRN CCCc1cc(=O)oc2c1c1c(c3c2C(=O)[C@@H](C)C(C)(C)O3)C=CC(C)(C)O1 ZINC000006381563 220931596 /nfs/dbraw/zinc/93/15/96/220931596.db2.gz WDHBIWQPZZNNPY-GFCCVEGCSA-N 0 0 382.456 4.920 1 0 GJAFRN Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1c(C)cccc1Cl ZINC000013587432 221275428 /nfs/dbraw/zinc/27/54/28/221275428.db2.gz NDBMGDUQTNRAQN-UHFFFAOYSA-N 0 0 375.837 4.511 1 0 GJAFRN COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1Br ZINC000013645660 221279066 /nfs/dbraw/zinc/27/90/66/221279066.db2.gz LYJZDOJMUYAZNO-AATRIKPKSA-N 0 0 379.250 4.654 1 0 GJAFRN COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1 ZINC000013757912 221288179 /nfs/dbraw/zinc/28/81/79/221288179.db2.gz SEVJOVQXGIFGQF-UHFFFAOYSA-N 0 0 386.451 4.541 1 0 GJAFRN O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(C(F)(F)F)cc3)c(O)c21 ZINC000013736907 221286331 /nfs/dbraw/zinc/28/63/31/221286331.db2.gz MDWDRBVCMWUESE-UHFFFAOYSA-N 0 0 384.353 4.843 1 0 GJAFRN CC(C)c1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000014976926 221323490 /nfs/dbraw/zinc/32/34/90/221323490.db2.gz NYMNKQKVDUIVME-UHFFFAOYSA-N 0 0 384.867 4.597 1 0 GJAFRN O=c1cc(N2CCOCC2)c2cc(-c3cccc(-c4ccccc4)c3)ccc2o1 ZINC000084466450 136174876 /nfs/dbraw/zinc/17/48/76/136174876.db2.gz 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ZINC000049863754 222002412 /nfs/dbraw/zinc/00/24/12/222002412.db2.gz XWVIGTJYCYLBMO-DEOSSOPVSA-N 0 0 397.478 4.552 1 0 GJAFRN Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1 ZINC000063539844 222067525 /nfs/dbraw/zinc/06/75/25/222067525.db2.gz GDEJPGKNPRJNGE-UHFFFAOYSA-N 0 0 389.434 4.914 1 0 GJAFRN Cn1ccc2ncnc(Oc3ccc(NC(=S)Nc4ccccc4)cc3)c21 ZINC000064437003 222070998 /nfs/dbraw/zinc/07/09/98/222070998.db2.gz SJZNSBRUTSNXEG-UHFFFAOYSA-N 0 0 375.457 4.570 1 0 GJAFRN O=C([O-])C1(F)CC[NH+]([C@@H]2CC[C@@]3(C2)Cc2ccccc2Oc2ccccc23)CC1 ZINC000064446646 222071003 /nfs/dbraw/zinc/07/10/03/222071003.db2.gz DBFNYFZBHMQFLI-JPYJTQIMSA-N 0 0 395.474 4.714 1 0 GJAFRN Cc1ccc(C(=O)Nc2ccon2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1 ZINC000072106990 222206015 /nfs/dbraw/zinc/20/60/15/222206015.db2.gz IDODQHKWMGAIOD-UHFFFAOYSA-N 0 0 387.439 4.666 1 0 GJAFRN CNC(=O)C(C)(C)[C@@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1 ZINC000072118085 222206700 /nfs/dbraw/zinc/20/67/00/222206700.db2.gz USSPWQGMEIGGND-JOCHJYFZSA-N 0 0 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UTRQPUXKRUOGHK-UHFFFAOYSA-N 0 0 397.525 4.652 1 0 GJAFRN O=C1C[C@H](O)C[C@@H](/C=C/c2c(Cl)cc(Cl)cc2CCc2ccccc2)O1 ZINC000029478479 581098963 /nfs/dbraw/zinc/09/89/63/581098963.db2.gz YHESAACRTZCEKR-RKQNLGICSA-N 0 0 391.294 4.858 1 0 GJAFRN O=C1C[C@H](O)C[C@H](/C=C/c2c(Cl)cc(Cl)cc2-c2ccc(F)cc2)O1 ZINC000029480073 581098968 /nfs/dbraw/zinc/09/89/68/581098968.db2.gz VMMVXGKAALDTIC-MUHKLVGJSA-N 0 0 381.230 4.879 1 0 GJAFRN CCC/C=C1/OC(=O)C2=C[C@H]3CC[C@]21[C@@H](CCC)[C@@]31OC(=O)C2=C1CCC=C2 ZINC000070455379 291140731 /nfs/dbraw/zinc/14/07/31/291140731.db2.gz WEQUVWKUIZCSNI-ZEIIPINASA-N 0 0 380.484 4.922 1 0 biogenic,in-vitro GJAFRN Oc1c2cc(Br)cc1CCc1cc(Br)cc(c1O)CC2 ZINC000001640630 212252974 /nfs/dbraw/zinc/25/29/74/212252974.db2.gz YMAXHDXZPZXROO-UHFFFAOYSA-N 0 0 398.094 4.507 1 0 GJAFRN Cc1ccn2c(nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccc(F)cc2)c1C ZINC000000839494 212188794 /nfs/dbraw/zinc/18/87/94/212188794.db2.gz KDSWLPVULUCPSK-UHFFFAOYSA-N 0 0 394.471 4.828 1 0 GJAFRN 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ZINC000064559120 207801277 /nfs/dbraw/zinc/80/12/77/207801277.db2.gz ZWFKXKNYCHBVNE-SFHVURJKSA-N 0 0 386.435 4.587 1 0 GJAFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1 ZINC000058649810 207781568 /nfs/dbraw/zinc/78/15/68/207781568.db2.gz IJZDVHFKZZYNNE-KRWDZBQOSA-N 0 0 377.669 4.800 1 0 GJAFRN CC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2ccc(Cl)cc2)O3)c1 ZINC000061904725 207790530 /nfs/dbraw/zinc/79/05/30/207790530.db2.gz BSHNMJJNPQJPFC-HXUWFJFHSA-N 0 0 392.842 4.547 3 0 GJAFRN O=C1C[C@@H](c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(Cl)c(Cl)c1 ZINC000084688212 208095071 /nfs/dbraw/zinc/09/50/71/208095071.db2.gz JLUVQVIPNFQNDC-LLVKDONJSA-N 0 0 392.217 4.703 1 0 GJAFRN c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@H]([C@H]3CCOC3)N2)nc1-c1ccccc1 ZINC000084688196 208096548 /nfs/dbraw/zinc/09/65/48/208096548.db2.gz VIQAUCPQTICPGJ-AQKFKSFVSA-N 0 0 384.483 4.523 1 0 GJAFRN Cc1nc2c(s1)c1ccc(F)cc1c(N)c2S(=O)(=O)c1ccc(C)cc1 ZINC000084739172 208097538 /nfs/dbraw/zinc/09/75/38/208097538.db2.gz YMOZZLRODPREGM-UHFFFAOYSA-N 0 0 386.473 4.620 1 0 GJAFRN Cc1ccc(C(=O)Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)nc1 ZINC000095558245 208231784 /nfs/dbraw/zinc/23/17/84/208231784.db2.gz QKFZNOQWHCBRSM-UHFFFAOYSA-N 0 0 393.447 4.572 1 0 GJAFRN CC(C)(C)C1=NN(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000095552791 208232987 /nfs/dbraw/zinc/23/29/87/208232987.db2.gz UIWGSTYRQOGMKL-MRXNPFEDSA-N 0 0 383.423 4.935 1 0 GJAFRN CN1C(=O)C[C@@H](c2ccccc2F)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)cc1 ZINC000096285187 208302127 /nfs/dbraw/zinc/30/21/27/208302127.db2.gz NPQNGZGXFPODMJ-ZTCOLXNVSA-N 0 0 375.443 4.541 1 0 GJAFRN COc1cc(/C=C/c2nnc(-c3cc4ccccc4o3)o2)cc(OC)c1OC ZINC000096284427 208302863 /nfs/dbraw/zinc/30/28/63/208302863.db2.gz BNXZISZTKXZRRK-CMDGGOBGSA-N 0 0 378.384 4.679 1 0 GJAFRN O=C(Nc1ccc(F)c(C(F)F)n1)c1cc(Cl)cc(Oc2cncnc2)c1 ZINC000096939145 208331485 /nfs/dbraw/zinc/33/14/85/208331485.db2.gz XOKCLCRLSIZRQQ-UHFFFAOYSA-N 0 0 394.740 4.646 1 0 GJAFRN CCSc1nc(N)c2c(n1)nc1c(c2-c2ccc(OC)cc2)CCC[C@H]1C ZINC000096906378 208327660 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CCCCCCO[C@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000013641973 221278470 /nfs/dbraw/zinc/27/84/70/221278470.db2.gz KVLYWWSLBZHCDF-GOSISDBHSA-N 0 0 380.897 4.853 1 0 GJAFRN O=C(Nc1ccc(Cl)cc1)c1scnc1CCc1noc2ccccc21 ZINC000014946538 221319469 /nfs/dbraw/zinc/31/94/69/221319469.db2.gz TWYDWDXNSAXLDL-UHFFFAOYSA-N 0 0 383.860 4.975 1 0 GJAFRN CCCCC[C@H]1CN(C2CCCCC2)C(=O)[C@@H]1CC(=O)NCc1ccccc1 ZINC000015935147 221352360 /nfs/dbraw/zinc/35/23/60/221352360.db2.gz CDFQQZIKYMBBBH-RBBKRZOGSA-N 0 0 384.564 4.681 3 0 GJAFRN Cc1cccc(N2C(n3cncn3)=Nc3ccccc3[C@H]2CC(=O)C(C)(C)C)c1 ZINC000103182373 136190966 /nfs/dbraw/zinc/19/09/66/136190966.db2.gz VSYIKTIAAVDIJP-HXUWFJFHSA-N 0 0 387.487 4.689 1 0 GJAFRN CCc1c(C)[nH]c(=O)c(NC(=S)Nc2ccccc2)c1Cc1cccc(C)c1 ZINC000028107148 221667909 /nfs/dbraw/zinc/66/79/09/221667909.db2.gz JCWPMVZXLZRWNH-UHFFFAOYSA-N 0 0 391.540 4.954 1 0 GJAFRN Cc1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1 ZINC000034962137 221810754 /nfs/dbraw/zinc/81/07/54/221810754.db2.gz 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c1[nH]c([C@H]2Cc3c4ccccc4[nH]c3[C@@H]([C@@H]3CCOC3)N2)nc1-c1ccccc1 ZINC000084688195 208096166 /nfs/dbraw/zinc/09/61/66/208096166.db2.gz VIQAUCPQTICPGJ-BSLALVQMSA-N 0 0 384.483 4.523 1 0 GJAFRN O=C1CN(CC2CCCCC2)C(=O)c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000095559738 208232040 /nfs/dbraw/zinc/23/20/40/208232040.db2.gz PMTCQGRRUHQSFP-UHFFFAOYSA-N 0 0 396.918 4.909 1 0 GJAFRN O=c1[nH][nH]c2c1[C@@H](c1cccc(C(F)(F)F)c1)O[C@H](CCc1ccccc1)C2 ZINC000095571319 208234027 /nfs/dbraw/zinc/23/40/27/208234027.db2.gz QRBDDBXSPJKSNP-VQIMIIECSA-N 0 0 388.389 4.798 3 0 GJAFRN O=c1c2ccccc2sn1[C@@H](Cc1ccccc1)c1nnc(-c2ccccc2)o1 ZINC000095597529 208236857 /nfs/dbraw/zinc/23/68/57/208236857.db2.gz AXETVSSANPSEGN-IBGZPJMESA-N 0 0 399.475 4.945 1 0 GJAFRN CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1 ZINC000095591792 208237435 /nfs/dbraw/zinc/23/74/35/208237435.db2.gz HHCGZHIZMMSLLF-MRXNPFEDSA-N 0 0 397.482 4.941 1 0 GJAFRN COc1ccc(S(=O)(=O)n2ccc3ccnc(-c4ccc(Cl)cc4)c32)cc1 ZINC000096940439 208332297 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DEDZRYZURNCPPC-UHFFFAOYSA-N 0 0 377.400 4.659 1 0 GJAFRN Nc1nc2c(OCCc3ccccc3)cccc2c2cn(-c3ccccc3)nc21 ZINC000072176669 207988842 /nfs/dbraw/zinc/98/88/42/207988842.db2.gz KEENBCJODAWYLO-UHFFFAOYSA-N 0 0 380.451 4.777 1 0 GJAFRN Cc1c(=O)c2ccccc2[nH]c1-c1ccc(-c2ccc(C(F)(F)F)nc2)nc1 ZINC000084653288 208094804 /nfs/dbraw/zinc/09/48/04/208094804.db2.gz RFTQRYAYRQIHGA-UHFFFAOYSA-N 0 0 381.357 4.979 1 0 GJAFRN CN(C)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Cl)c1 ZINC000084653966 208095327 /nfs/dbraw/zinc/09/53/27/208095327.db2.gz QKJKCHARJLDDPL-UHFFFAOYSA-N 0 0 389.952 4.830 1 0 GJAFRN COc1ccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4ccccc4c32)cc1 ZINC000096923697 208329112 /nfs/dbraw/zinc/32/91/12/208329112.db2.gz FGPUBRCPAXCSFO-UHFFFAOYSA-N 0 0 389.459 4.848 1 0 GJAFRN CCC/C=C/CO[C@@]1(c2ccc(Cl)cc2)SC=C(C)n2c(=O)onc21 ZINC000096914322 208327621 /nfs/dbraw/zinc/32/76/21/208327621.db2.gz KYTNCWKDJZRCNR-QWNKOJSDSA-N 0 0 378.881 4.629 1 0 GJAFRN Cc1cc(C)n(C2=NC=N[C@@H]3[C@H]2C(c2ccccc2)=CN3c2ccc(C)cc2)n1 ZINC000098085503 208368604 /nfs/dbraw/zinc/36/86/04/208368604.db2.gz FSWDIDVPBQHAAP-PKTZIBPZSA-N 0 0 381.483 4.600 1 0 GJAFRN O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1Cn1ccc2ncnc-2c1 ZINC000100062247 208372102 /nfs/dbraw/zinc/37/21/02/208372102.db2.gz QNTQEBDFEDTHGD-UHFFFAOYSA-N 0 0 397.265 4.990 1 0 GJAFRN O[C@]1(C23CC4CC(CC(C4)C2)C3)CSC[C@]1(O)C12CC3CC(CC(C3)C1)C2 ZINC000005566583 220883531 /nfs/dbraw/zinc/88/35/31/220883531.db2.gz RMQKGNULRWIFRE-BYANHSSPSA-N 0 0 388.617 4.628 1 0 GJAFRN c1csc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1 ZINC000013610432 221277406 /nfs/dbraw/zinc/27/74/06/221277406.db2.gz OPBKSBGSKKJQAR-UHFFFAOYSA-N 0 0 389.484 4.582 1 0 GJAFRN CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C ZINC000013470187 221268982 /nfs/dbraw/zinc/26/89/82/221268982.db2.gz LZCXRMUTKSVDOD-GGAORHGYSA-N 0 0 379.504 4.790 1 0 GJAFRN CCCCCc1ncn(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1 ZINC000013525078 221271518 /nfs/dbraw/zinc/27/15/18/221271518.db2.gz QOXPHJBVQZXAIR-UHFFFAOYSA-N 0 0 386.492 4.815 1 0 GJAFRN Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cc[nH]n3)sc2c1 ZINC000013536531 221271981 /nfs/dbraw/zinc/27/19/81/221271981.db2.gz WGROMCCHFPPLEF-UHFFFAOYSA-N 0 0 383.864 4.977 1 0 GJAFRN Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H]3C)sc2c1 ZINC000013533913 221272015 /nfs/dbraw/zinc/27/20/15/221272015.db2.gz VCCUCEVCZQOZQP-HIFRSBDPSA-N 0 0 379.485 4.760 1 0 GJAFRN CN(C)c1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1 ZINC000013687347 221281009 /nfs/dbraw/zinc/28/10/09/221281009.db2.gz DCWLKWWPUARHCK-DEOSSOPVSA-N 0 0 387.435 4.601 1 0 GJAFRN C[C@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]2C1 ZINC000018203618 221389714 /nfs/dbraw/zinc/38/97/14/221389714.db2.gz HQPNSBBYHKECIY-IAOVAPTHSA-N 0 0 396.874 4.518 1 0 GJAFRN Cc1ccc2c(c1)CCN(c1nc(C(=O)c3ccc(F)cc3)nc(C)c1C)[C@H]2C ZINC000064540989 136156948 /nfs/dbraw/zinc/15/69/48/136156948.db2.gz NDPWNYHOSUSGHU-KRWDZBQOSA-N 0 0 389.474 4.896 1 0 GJAFRN Cc1ccc(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1 ZINC000095579243 136182160 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Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(-c3ccccc3)cc2)cc1 ZINC000061896071 222063244 /nfs/dbraw/zinc/06/32/44/222063244.db2.gz OGVNXHULCJOWTJ-AREMUKBSSA-N 0 0 398.506 4.834 3 0 GJAFRN CCC(=O)Nc1cc(-c2ccc(C(C)=O)cc2)nc(-c2ccc(C(C)=O)cc2)n1 ZINC000066104790 222137320 /nfs/dbraw/zinc/13/73/20/222137320.db2.gz ZJHQIRJETMZORC-UHFFFAOYSA-N 0 0 387.439 4.564 1 0 GJAFRN COc1ccc(Oc2c(Cl)cnn(-c3ccc4c(c3)CCCC4)c2=O)cc1 ZINC000066148832 222139305 /nfs/dbraw/zinc/13/93/05/222139305.db2.gz XFNRZTVDFYQYPZ-UHFFFAOYSA-N 0 0 382.847 4.566 1 0 GJAFRN O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21 ZINC000071317693 222180744 /nfs/dbraw/zinc/18/07/44/222180744.db2.gz IPQBNXNMXNNORV-OPHFCASCSA-N 0 0 386.495 4.527 1 0 GJAFRN Cc1ccccc1-n1cc(-c2ccccc2)c(-c2ccc3c(c2)NC(=O)CO3)n1 ZINC000072118709 222207417 /nfs/dbraw/zinc/20/74/17/222207417.db2.gz MEQAHLHAIYIMIL-UHFFFAOYSA-N 0 0 381.435 4.846 1 0 GJAFRN O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)O[C@@H](CCc1ccccc1)C2 ZINC000072137943 222211003 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CC[C@H](C(=O)NC(C)(C)C)n1c2ccccc2nc1-c1cccc(NC(C)=O)c1 ZINC000095569187 222356362 /nfs/dbraw/zinc/35/63/62/222356362.db2.gz ZGYZYMUNNURRGZ-LJQANCHMSA-N 0 0 392.503 4.528 3 0 GJAFRN Brc1cc(-c2nnc(/C=C/c3ccccc3)o2)[nH]c1Br ZINC000095576588 222356473 /nfs/dbraw/zinc/35/64/73/222356473.db2.gz UNFLJABMJYQQOQ-VOTSOKGWSA-N 0 0 395.054 4.760 1 0 GJAFRN CCS(=O)(=O)c1ccc2[nH]c(Oc3ccc(-c4ccccc4)cc3)nc2c1 ZINC000095598233 222358160 /nfs/dbraw/zinc/35/81/60/222358160.db2.gz ZCCCQZPSUNQXAK-UHFFFAOYSA-N 0 0 378.453 4.816 1 0 GJAFRN Cc1noc2c1-c1sc(C)c(C)c1C(c1cccc(Cl)c1)=N[C@H]2CC(N)=O ZINC000096284460 222408767 /nfs/dbraw/zinc/40/87/67/222408767.db2.gz SQIYJOFRHGQVTH-AWEZNQCLSA-N 0 0 399.903 4.749 1 0 GJAFRN CCOC(=O)C1=C(C)Oc2ccc3ccccc3c2[C@H]1c1ccc(OC)c(O)c1 ZINC000103232729 222493206 /nfs/dbraw/zinc/49/32/06/222493206.db2.gz NQNPADYBSLRQJI-QFIPXVFZSA-N 0 0 390.435 4.915 1 0 GJAFRN COc1cc2c(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c[nH]c2cc1Cl ZINC000169339722 222536475 /nfs/dbraw/zinc/53/64/75/222536475.db2.gz VYRKFEHSPWPUJM-UHFFFAOYSA-N 0 0 386.923 4.705 1 0 GJAFRN CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC ZINC000014421771 571705763 /nfs/dbraw/zinc/70/57/63/571705763.db2.gz DZMFTLLDUYBHLI-LITOTIDXSA-N 0 0 380.484 4.922 1 0 endogenous,in-man GJAFRN COc1c2c(cc3c1[C@H](OC)[C@H](OC)[C@@H](c1ccccc1)O3)OC(C)(C)C=C2 ZINC000014885809 291141245 /nfs/dbraw/zinc/14/12/45/291141245.db2.gz KJAYHWJUSXOBJV-BAGYTPMASA-N 0 0 382.456 4.716 1 0 biogenic,in-vitro GJAFRN O=C(Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)N1CCCCC1 ZINC000013607370 212149385 /nfs/dbraw/zinc/14/93/85/212149385.db2.gz GCHVEEZKDIOEEW-UHFFFAOYSA-N 0 0 388.298 4.863 1 0 GJAFRN COc1ccc(-c2nc3cc(C)ccn3c2NCc2ccc3c(c2)OCO3)cc1 ZINC000004848440 206292755 /nfs/dbraw/zinc/29/27/55/206292755.db2.gz BMUPEOLPIQWHNK-UHFFFAOYSA-N 0 0 387.439 4.659 3 0 GJAFRN CC1(C)CCC[C@@H]1CNC(=O)c1ccc(-c2noc(CCC(F)(F)F)n2)cc1 ZINC000000603004 206308576 /nfs/dbraw/zinc/30/85/76/206308576.db2.gz UPKVEJDPDNBYBH-OAHLLOKOSA-N 0 0 395.425 4.788 1 0 GJAFRN O=c1c2cc(-c3ccccc3)cnc2sn1-c1ccc(Br)cc1 ZINC000001862019 206393325 /nfs/dbraw/zinc/39/33/25/206393325.db2.gz MBRXMTXABOLTKO-UHFFFAOYSA-N 0 0 383.270 4.877 1 0 GJAFRN CCCc1cc(=O)oc2c1c1c(c3c2[C@H](O)[C@@H](C)C(C)(C)O3)C=CC(C)(C)O1 ZINC000006381586 206648790 /nfs/dbraw/zinc/64/87/90/206648790.db2.gz JRIRWIZWQKILPT-KZULUSFZSA-N 0 0 384.472 4.770 1 0 GJAFRN C[C@H]1[C@H](NC(=O)COC(=O)c2sc3ccccc3c2Cl)CCC[C@@H]1C ZINC000006587849 206656841 /nfs/dbraw/zinc/65/68/41/206656841.db2.gz BAUGPNHZCJAPMM-OUCADQQQSA-N 0 0 379.909 4.652 1 0 GJAFRN COC(=O)c1cc2sccc2n1[C@H](C)C(=O)Nc1cc(Cl)ccc1C ZINC000006750696 206671154 /nfs/dbraw/zinc/67/11/54/206671154.db2.gz FTDROSMDJJGQFY-LLVKDONJSA-N 0 0 376.865 4.651 1 0 GJAFRN COc1ccccc1[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1CO ZINC000013813442 207001714 /nfs/dbraw/zinc/00/17/14/207001714.db2.gz RNRNFIGZSBZQLY-IFMALSPDSA-N 0 0 392.886 4.718 3 0 aggregator GJAFRN CC1(c2nnc3ccc(-c4ocnc4-c4cc(F)c(F)cc4F)cn32)CCC1 ZINC000014961354 207034585 /nfs/dbraw/zinc/03/45/85/207034585.db2.gz PWWIHBOBIJUPSU-UHFFFAOYSA-N 0 0 384.361 4.910 1 0 GJAFRN CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1 ZINC000026015207 207308643 /nfs/dbraw/zinc/30/86/43/207308643.db2.gz RLBDKTYGOAMAQN-UHFFFAOYSA-N 0 0 387.310 4.931 1 0 GJAFRN C[C@]12CC[C@H]3[C@H](CC[C@@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1 ZINC000026953334 207320987 /nfs/dbraw/zinc/32/09/87/207320987.db2.gz VSFAEOLUWMPHBZ-IEFWHFDDSA-N 0 0 392.543 4.539 1 0 GJAFRN CC(C)c1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)s1 ZINC000026260865 207312257 /nfs/dbraw/zinc/31/22/57/207312257.db2.gz OZYHFVJLDWNSLD-UHFFFAOYSA-N 0 0 375.490 4.992 1 0 GJAFRN Cc1c(CN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc21 ZINC000026379989 207312668 /nfs/dbraw/zinc/31/26/68/207312668.db2.gz HHLKAXSAKNNFRQ-UHFFFAOYSA-N 0 0 384.479 4.624 1 0 GJAFRN COc1ccc(C[C@H]2CCCc3c(C=O)nn(-c4ccc(F)cc4)c32)cc1OC ZINC000026573991 207315768 /nfs/dbraw/zinc/31/57/68/207315768.db2.gz AZAXVSUNYNVKLK-MRXNPFEDSA-N 0 0 394.446 4.504 1 0 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/nfs/dbraw/zinc/34/83/77/207348377.db2.gz DEGFUTRLIMZBDX-SFHVURJKSA-N 0 0 391.334 4.741 1 0 GJAFRN CC[C@@H](C)N1C(=O)CS[C@@H]1c1cnccc1-c1ccc(Br)cc1 ZINC000028819530 207348061 /nfs/dbraw/zinc/34/80/61/207348061.db2.gz GBHZHCQFJBOUSB-KZULUSFZSA-N 0 0 391.334 4.884 1 0 GJAFRN Cc1c(C)n(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)c2ccccc12 ZINC000029344348 207361296 /nfs/dbraw/zinc/36/12/96/207361296.db2.gz LRTLFCHNROCCNC-MOSHPQCFSA-N 0 0 392.480 4.661 1 0 GJAFRN CCC1=C(c2ccccc2)c2ccc(OC[C@H](O)CO)cc2Oc2ccccc21 ZINC000033889737 207464879 /nfs/dbraw/zinc/46/48/79/207464879.db2.gz ACPUAKGHNFCYOH-GOSISDBHSA-N 0 0 388.463 4.893 1 0 GJAFRN CCc1ccc(C(SC[C@H]([NH3+])C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000066123070 207879460 /nfs/dbraw/zinc/87/94/60/207879460.db2.gz MUNRJWLNSOFTGH-QFIPXVFZSA-N 0 0 391.536 4.686 1 0 GJAFRN Cc1ccc2c(CC(=O)Nc3nc4ccc(Cl)cc4s3)cc(=O)oc2c1C ZINC000071333975 207939389 /nfs/dbraw/zinc/93/93/89/207939389.db2.gz GMUVOIZPKJWXGH-UHFFFAOYSA-N 0 0 398.871 4.854 1 0 GJAFRN NC(=O)c1ccccc1Nc1cc(Oc2ccc(F)cc2)ncc1C(F)(F)F ZINC000073169253 208032763 /nfs/dbraw/zinc/03/27/63/208032763.db2.gz ORQYRUZYGXLVJP-UHFFFAOYSA-N 0 0 391.324 4.874 1 0 GJAFRN CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3F)nc2c1 ZINC000084689114 208095154 /nfs/dbraw/zinc/09/51/54/208095154.db2.gz WJKJOKNERLASNI-UHFFFAOYSA-N 0 0 380.444 4.830 1 0 GJAFRN O=C1C[C@H](c2nc(-c3ccc(F)cc3)no2)CN1c1ccc(Cl)c(Cl)c1 ZINC000084688213 208096156 /nfs/dbraw/zinc/09/61/56/208096156.db2.gz JLUVQVIPNFQNDC-NSHDSACASA-N 0 0 392.217 4.703 1 0 GJAFRN C[C@H]1CCCC[C@@H]1Oc1cc(Cc2ccccc2)[nH]c(=O)c1Br ZINC000095587240 208235941 /nfs/dbraw/zinc/23/59/41/208235941.db2.gz PRACLXQGVHQKOY-BBRMVZONSA-N 0 0 376.294 4.686 1 0 GJAFRN Cc1ccc2c(c1)C(=Cc1ccc3c(C=Cc4ccncc4)n[nH]c3c1)C(=O)N2 ZINC000096273698 208299884 /nfs/dbraw/zinc/29/98/84/208299884.db2.gz QDBKDMHYYVPUJY-UJPRRALESA-N 0 0 378.435 4.929 1 0 GJAFRN CCn1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)cn1 ZINC000096282834 208302823 /nfs/dbraw/zinc/30/28/23/208302823.db2.gz NNBFWXPAPFGQBS-UHFFFAOYSA-N 0 0 376.247 4.601 1 0 GJAFRN COc1cc([C@@H]2CC(=O)c3c(C)c(Cl)c(C)cc3O2)cc(OC)c1OC ZINC000096927848 208329636 /nfs/dbraw/zinc/32/96/36/208329636.db2.gz ZKODVEDYUGHAFV-AWEZNQCLSA-N 0 0 376.836 4.689 1 0 GJAFRN CC(=O)c1ccc(-c2ccc(-c3cc(=O)cc(N4CCOCC4)s3)cc2)s1 ZINC000101077069 208384963 /nfs/dbraw/zinc/38/49/63/208384963.db2.gz CLXLHTCNQSLBQJ-UHFFFAOYSA-N 0 0 397.521 4.543 1 0 GJAFRN CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)C1c1ncnn1C(C)C ZINC000101668736 208394952 /nfs/dbraw/zinc/39/49/52/208394952.db2.gz RCAAYZPEVIVVTL-QGZVFWFLSA-N 0 0 389.290 4.808 1 0 GJAFRN CCN1c2cc(C(=O)NCc3ccccc3)ccc2Sc2ccccc2C1=O ZINC000003061166 220601682 /nfs/dbraw/zinc/60/16/82/220601682.db2.gz PEYJFBRSIMNTQA-UHFFFAOYSA-N 0 0 388.492 4.748 1 0 GJAFRN COC(=O)c1cc2sccc2n1[C@@H](C)C(=O)Nc1cc(Cl)ccc1C ZINC000006750697 220958132 /nfs/dbraw/zinc/95/81/32/220958132.db2.gz FTDROSMDJJGQFY-NSHDSACASA-N 0 0 376.865 4.651 1 0 GJAFRN COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1 ZINC000010773926 221107400 /nfs/dbraw/zinc/10/74/00/221107400.db2.gz AJYIVEPAKGLEQL-UHFFFAOYSA-N 0 0 380.831 4.853 1 0 GJAFRN CCn1cc(CN2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1 ZINC000012297666 221175979 /nfs/dbraw/zinc/17/59/79/221175979.db2.gz ZKWMVQGOWBUZOS-OAQYLSRUSA-N 0 0 391.490 4.804 3 0 GJAFRN CCn1c2ccccc2n([C@H]2CC[N@@H+]3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O ZINC000013588457 221275363 /nfs/dbraw/zinc/27/53/63/221275363.db2.gz RTCXPSZQJKHURF-HKBOAZHASA-N 0 0 375.516 4.754 1 0 GJAFRN CCn1c2ccccc2n([C@@H]2CC[N@@H+]3[C@H](CCC[C@H]3c3ccccc3)C2)c1=O ZINC000013588458 221275657 /nfs/dbraw/zinc/27/56/57/221275657.db2.gz RTCXPSZQJKHURF-NJYVYQBISA-N 0 0 375.516 4.754 1 0 GJAFRN COc1ccc(C(=O)Nc2ccncc2Cl)c2ccc(C(F)(F)F)nc12 ZINC000013442859 221267830 /nfs/dbraw/zinc/26/78/30/221267830.db2.gz KWMBPADFEBNIHV-UHFFFAOYSA-N 0 0 381.741 4.563 1 0 GJAFRN COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CCCC[C@H]23)cc1OC ZINC000013474080 221269282 /nfs/dbraw/zinc/26/92/82/221269282.db2.gz IPBKYRYKTIGBGW-RBUKOAKNSA-N 0 0 384.520 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Cc1cc2c(n1Cc1ccccc1)CCc1cc(C(=O)c3ccccc3)c(=O)[nH]c1-2 ZINC000026668865 207317642 /nfs/dbraw/zinc/31/76/42/207317642.db2.gz KYJVHGLWQODEIK-UHFFFAOYSA-N 0 0 394.474 4.530 1 0 GJAFRN C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F ZINC000026963828 207320682 /nfs/dbraw/zinc/32/06/82/207320682.db2.gz KAIIHWJRRCUXFV-DUPWDJBLSA-N 0 0 387.486 4.533 1 0 GJAFRN O[C@@](Cn1ccnc1)(c1ccc(-c2ccncc2)cc1)c1ccccc1Cl ZINC000026935172 207320815 /nfs/dbraw/zinc/32/08/15/207320815.db2.gz UYECFCAPMQOQQC-QFIPXVFZSA-N 0 0 375.859 4.535 1 0 GJAFRN C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CCCN2C(=O)C(F)(F)F ZINC000026969946 207321438 /nfs/dbraw/zinc/32/14/38/207321438.db2.gz KAIIHWJRRCUXFV-UBOBUHSGSA-N 0 0 387.486 4.533 1 0 GJAFRN O=C1N[C@H](Cc2ccccc2)[C@H](Cc2ccccc2)n2c(=S)[nH]c3cccc1c32 ZINC000027875910 207332252 /nfs/dbraw/zinc/33/22/52/207332252.db2.gz DDOKEACZXICKSK-RTWAWAEBSA-N 0 0 399.519 4.837 1 0 GJAFRN COc1ccc2c(c1)Oc1ncnc(Nc3cccc(Br)c3)c1NC2 ZINC000028570960 207345300 /nfs/dbraw/zinc/34/53/00/207345300.db2.gz VQWKLJQKUJWIKG-UHFFFAOYSA-N 0 0 399.248 4.709 1 0 GJAFRN [NH3+][C@H](C/C=C(\c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F)C(=O)[O-] ZINC000028768582 207348341 /nfs/dbraw/zinc/34/83/41/207348341.db2.gz KMPYCKYISJFXDN-GSERBOKHSA-N 0 0 379.406 4.866 1 0 GJAFRN C[C@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cc3c21 ZINC000028902130 207350970 /nfs/dbraw/zinc/35/09/70/207350970.db2.gz USRHDCXZMWWLEP-ZDUSSCGKSA-N 0 0 375.472 4.565 1 0 GJAFRN C[C@@H]1CNC(=O)c2[nH]c3ccc(C(=O)Nc4ccc(C(C)(C)C)cc4)cc3c21 ZINC000028902124 207351981 /nfs/dbraw/zinc/35/19/81/207351981.db2.gz USRHDCXZMWWLEP-CYBMUJFWSA-N 0 0 375.472 4.565 1 0 GJAFRN O=C([O-])c1ccc(-c2ccc(CC[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2)cc1 ZINC000029132800 207358449 /nfs/dbraw/zinc/35/84/49/207358449.db2.gz OBZHPIBYGAZXEL-QFIPXVFZSA-N 0 0 395.886 4.571 1 0 GJAFRN Cc1ncccc1Oc1ccc(NC(=O)N2CCc3c2cccc3Cl)cn1 ZINC000029550892 207363971 /nfs/dbraw/zinc/36/39/71/207363971.db2.gz SKGWYIKSCBEFKD-UHFFFAOYSA-N 0 0 380.835 4.825 1 0 GJAFRN Cc1cc(/C=C2\SC(=N)N(c3nccs3)C2=O)c(-c2ccc(F)cc2)[nH]1 ZINC000040421365 207600850 /nfs/dbraw/zinc/60/08/50/207600850.db2.gz BJJUFXQAOCOBET-FMVWKBIMSA-N 0 0 384.461 4.641 1 0 GJAFRN Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4n3C)cc2)n1 ZINC000043058874 207626922 /nfs/dbraw/zinc/62/69/22/207626922.db2.gz FHQWSFMPRITQCW-UHFFFAOYSA-N 0 0 395.466 4.615 1 0 GJAFRN CCOC(=O)c1cnc2c(OC)cc(OC)c(Cl)c2c1Nc1ccccc1 ZINC000045189513 207651438 /nfs/dbraw/zinc/65/14/38/207651438.db2.gz HAIHZFQBOLRQSC-UHFFFAOYSA-N 0 0 386.835 4.826 1 0 GJAFRN C[C@@]1(C(=O)Nc2cccc3ccccc32)CCN1C(=O)Cc1ccccc1Cl ZINC000061908964 207791437 /nfs/dbraw/zinc/79/14/37/207791437.db2.gz GMHCBHOFNDQGJE-QHCPKHFHSA-N 0 0 392.886 4.665 3 0 GJAFRN [NH3+][C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)[O-] ZINC000084617430 208094197 /nfs/dbraw/zinc/09/41/97/208094197.db2.gz MQOWFKUBDWSAKN-FQEVSTJZSA-N 0 0 397.927 4.777 1 0 GJAFRN Cc1ccc(NC(=O)c2cccc(Cl)c2F)cc1-c1ccc(C(N)=O)cc1 ZINC000084688642 208095908 /nfs/dbraw/zinc/09/59/08/208095908.db2.gz UZGLHEUKWLRGFF-UHFFFAOYSA-N 0 0 382.822 4.806 1 0 GJAFRN Cc1cc(/C=C/c2cccc(C(=O)[O-])c2)cc(Cl)c1OC[C@H]1CCC[NH2+]C1 ZINC000084688017 208096809 /nfs/dbraw/zinc/09/68/09/208096809.db2.gz NFVGVPCUJSUKEQ-DVBCCOPCSA-N 0 0 385.891 4.895 1 0 GJAFRN COc1ccc([C@]2(c3cccc(-c4cccc(Cl)c4)c3)COC(=N)N2)cc1 ZINC000095575814 208234039 /nfs/dbraw/zinc/23/40/39/208234039.db2.gz METABQXTPBWILS-QFIPXVFZSA-N 0 0 378.859 4.604 1 0 GJAFRN CO[C@@H](c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000095585096 208236028 /nfs/dbraw/zinc/23/60/28/208236028.db2.gz SGTRIUAWIMXEQS-IXYLRAAXSA-N 0 0 376.443 4.998 1 0 GJAFRN COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 ZINC000095597411 208236513 /nfs/dbraw/zinc/23/65/13/208236513.db2.gz NNBDNXDPELULMX-UHFFFAOYSA-N 0 0 393.389 4.825 1 0 GJAFRN CCOC(=O)c1sc2ccccc2c1Nc1cc(OC)c(OC)c(OC)c1 ZINC000095586376 208236945 /nfs/dbraw/zinc/23/69/45/208236945.db2.gz LVWZJAKJZYVFRG-UHFFFAOYSA-N 0 0 387.457 4.847 1 0 GJAFRN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000102632784 208409409 /nfs/dbraw/zinc/40/94/09/208409409.db2.gz CKAMYLGHNSIETJ-HXUWFJFHSA-N 0 0 377.419 4.668 1 0 GJAFRN CO[C@@H](c1ccn(S(=O)(=O)c2ccccc2)c1)c1ccc(Cl)cc1Cl ZINC000006483174 220936582 /nfs/dbraw/zinc/93/65/82/220936582.db2.gz NPCPFBYKDSJRMQ-SFHVURJKSA-N 0 0 396.295 4.768 1 0 GJAFRN O=[S@](Cc1nccc(Oc2ccccc2)c1Cl)c1nc2cscc2[nH]1 ZINC000013448654 221268938 /nfs/dbraw/zinc/26/89/38/221268938.db2.gz WQSFFIUNHUNRCQ-VWLOTQADSA-N 0 0 389.889 4.773 1 0 GJAFRN COc1ccc(C(=O)Nc2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1 ZINC000013757906 221288080 /nfs/dbraw/zinc/28/80/80/221288080.db2.gz NMRWQERBXXRSCR-UHFFFAOYSA-N 0 0 386.451 4.541 1 0 GJAFRN CCOC(=O)c1c(C)oc2nc(Nc3ccccc3)nc(N3CCC(C)CC3)c21 ZINC000064447615 136156692 /nfs/dbraw/zinc/15/66/92/136156692.db2.gz NIXDSEMQOAYVNQ-UHFFFAOYSA-N 0 0 394.475 4.688 1 0 GJAFRN Cc1c2c(nn1CC(=O)N1c3ccccc3Sc3ccccc31)CCCC2=O ZINC000095574294 136182196 /nfs/dbraw/zinc/18/21/96/136182196.db2.gz TUVANZRTGDFADC-UHFFFAOYSA-N 0 0 389.480 4.540 1 0 GJAFRN Cc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1C ZINC000002601950 136193399 /nfs/dbraw/zinc/19/33/99/136193399.db2.gz BGDSNICJSSQLHW-VQIMIIECSA-N 0 0 387.277 4.836 1 0 GJAFRN COc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](c1ccc(C)cc1)O2 ZINC000026177093 221637214 /nfs/dbraw/zinc/63/72/14/221637214.db2.gz PCEQNBCVZPRGRR-JOCHJYFZSA-N 0 0 395.480 4.524 1 0 GJAFRN COc1cc(OC)c([C@H]2CC(c3ccc(-c4ccccc4)cc3)=NN2)c(OC)c1 ZINC000029128911 221691131 /nfs/dbraw/zinc/69/11/31/221691131.db2.gz KKPSXMIMAYDQRF-OAQYLSRUSA-N 0 0 388.467 4.818 1 0 GJAFRN O=C(Nc1ccccc1Br)c1cccc2c1C(=O)c1ccccc1-2 ZINC000035792762 221832503 /nfs/dbraw/zinc/83/25/03/221832503.db2.gz INRLXJOQUDEPRP-UHFFFAOYSA-N 0 0 378.225 4.913 1 0 GJAFRN O=C(Nc1nc(C(F)(F)F)co1)[C@H]1c2ccccc2Oc2ccc(F)cc21 ZINC000038795266 221884490 /nfs/dbraw/zinc/88/44/90/221884490.db2.gz CZZMGDJRWNPMPM-HNNXBMFYSA-N 0 0 378.281 4.709 1 0 GJAFRN Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)[C@@H]3c1cccc(O)c1 ZINC000049863756 222003320 /nfs/dbraw/zinc/00/33/20/222003320.db2.gz XWVIGTJYCYLBMO-XMMPIXPASA-N 0 0 397.478 4.552 1 0 GJAFRN O=c1cc(OCc2ccc(Cl)nc2)cc2oc(-c3ccccc3)cc(O)c1-2 ZINC000053296589 222008894 /nfs/dbraw/zinc/00/88/94/222008894.db2.gz DJPYQBQSEJWOGU-UHFFFAOYSA-N 0 0 379.799 4.793 1 0 GJAFRN CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1Cl ZINC000058591154 222053897 /nfs/dbraw/zinc/05/38/97/222053897.db2.gz CNTAANPJASRTAO-KRWDZBQOSA-N 0 0 377.669 4.800 1 0 GJAFRN CC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2ccc(Cl)cc2)O3)c1 ZINC000061904726 222062410 /nfs/dbraw/zinc/06/24/10/222062410.db2.gz BSHNMJJNPQJPFC-FQEVSTJZSA-N 0 0 392.842 4.547 3 0 GJAFRN C[C@@H]1CC[C@H](C)[N@H+]1Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066259179 222139247 /nfs/dbraw/zinc/13/92/47/222139247.db2.gz KKFMRZKIVBGQGT-KCWFYHRYSA-N 0 0 389.801 4.504 1 0 GJAFRN CC(C)(C)n1cc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c2cccnc21 ZINC000072323223 222225693 /nfs/dbraw/zinc/22/56/93/222225693.db2.gz VBXSOAJCBOLBRR-UHFFFAOYSA-N 0 0 392.434 4.515 2 0 GJAFRN Cn1cc([C@@H](C(=O)c2ccccc2)[C@H]2C(=O)Nc3ccccc32)c2ccccc21 ZINC000073138678 222266823 /nfs/dbraw/zinc/26/68/23/222266823.db2.gz MEJJUXBGNDCWPO-PKTZIBPZSA-N 0 0 380.447 4.881 1 0 GJAFRN COc1ccc(Cl)cc1NC(=O)c1cn(Cc2ccccc2)c2ncccc12 ZINC000072323306 222226486 /nfs/dbraw/zinc/22/64/86/222226486.db2.gz RXOUPCKEKVUUBK-UHFFFAOYSA-N 0 0 391.858 4.999 2 0 GJAFRN COc1cc2ncnc(Nc3ccc(NC(=O)OC(C)C)c(C)c3)c2cc1OC ZINC000084596932 222317805 /nfs/dbraw/zinc/31/78/05/222317805.db2.gz LULUDEFEHHRYMQ-UHFFFAOYSA-N 0 0 396.447 4.656 1 0 GJAFRN CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3F)nc2c1 ZINC000084687519 222319246 /nfs/dbraw/zinc/31/92/46/222319246.db2.gz STZWTQUFIPPPOA-UHFFFAOYSA-N 0 0 380.444 4.830 1 0 GJAFRN CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(C)c(-c4ccccc4)c3)nc2c1 ZINC000084688066 222320072 /nfs/dbraw/zinc/32/00/72/222320072.db2.gz UFIJMRPHGQWUEU-UHFFFAOYSA-N 0 0 376.481 4.999 1 0 GJAFRN CC[C@@H](C1CC1)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ncnc21 ZINC000084687507 222320119 /nfs/dbraw/zinc/32/01/19/222320119.db2.gz DMGVJAFDJFZIGT-HNNXBMFYSA-N 0 0 389.286 4.830 1 0 GJAFRN Cc1ccc([C@@](Cc2ccccc2)(SC[C@H]([NH3+])C(=O)[O-])c2ccccc2)cc1 ZINC000084706032 222321909 /nfs/dbraw/zinc/32/19/09/222321909.db2.gz JQBVPOFOTJWHFA-UPVQGACJSA-N 0 0 391.536 4.626 1 0 GJAFRN COc1ccc([C@]2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(=N)N2)cc1 ZINC000095576947 222356557 /nfs/dbraw/zinc/35/65/57/222356557.db2.gz UUWQNWDGYVGXQT-QFIPXVFZSA-N 0 0 396.849 4.743 1 0 GJAFRN Fc1cc(Br)ccc1Nc1ncnc2c3ncccc3sc21 ZINC000095575361 222356645 /nfs/dbraw/zinc/35/66/45/222356645.db2.gz JZCFUJHJFZNRMJ-UHFFFAOYSA-N 0 0 375.226 4.885 1 0 GJAFRN CCN(CC)C(=O)[C@@H]1Sc2ccccc2-c2[nH]c3ccc(NC(C)=O)cc3c21 ZINC000096909210 222429073 /nfs/dbraw/zinc/42/90/73/222429073.db2.gz LBMZKDWYSYFNER-OAQYLSRUSA-N 0 0 393.512 4.809 1 0 GJAFRN Cc1cc(=O)oc2cc(Oc3ccc(NC(=O)C4CCCCC4)cn3)ccc12 ZINC000098084085 222453971 /nfs/dbraw/zinc/45/39/71/222453971.db2.gz JFOUBSHYIBVHIB-UHFFFAOYSA-N 0 0 378.428 4.808 1 0 GJAFRN COc1cc(OC)c2c(=O)cc(-c3ccc(-c4ccc(F)nc4)cc3)oc2c1 ZINC000169351494 222535777 /nfs/dbraw/zinc/53/57/77/222535777.db2.gz LEWYIPZIOKAHGO-UHFFFAOYSA-N 0 0 377.371 4.678 1 0 GJAFRN COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4oc(C(C)C)cc4c3O[C@@H]1CO2 ZINC000003978441 560192582 /nfs/dbraw/zinc/19/25/82/560192582.db2.gz DJDRQIXLFYUYAA-RTWAWAEBSA-N 0 0 394.423 4.693 3 0 in-vitro GJAFRN COc1c(O)c2c(cc1C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@]21C ZINC000038209397 291141194 /nfs/dbraw/zinc/14/11/94/291141194.db2.gz UHPGCRALOJCSQJ-SPAWWWTRSA-N 0 0 390.520 4.587 1 0 biogenic,in-vitro GJAFRN CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](O)[C@]4(C)[C@@H]5C(=CC[C@H]4[C@]3(C)CC[C@@H]12)CO[C@H]5O ZINC000039010240 206263446 /nfs/dbraw/zinc/26/34/46/206263446.db2.gz TVZPMYDGQOHLDW-VKYCOJTLSA-N 0 0 388.592 4.917 1 0 GJAFRN CC1=C([N+](=O)[O-])[C@H](c2cccc(Br)c2)C2C(=O)c3ccccc3C2=N1 ZINC000000988635 206340017 /nfs/dbraw/zinc/34/00/17/206340017.db2.gz WDJHPOCKXSTVQW-OAHLLOKOSA-N 0 0 397.228 4.827 1 0 aggregator GJAFRN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc3ccccc3nc1Cl)NC(=O)N2 ZINC000001662684 206388273 /nfs/dbraw/zinc/38/82/73/206388273.db2.gz HPPCPJTYMWZFMQ-GOSISDBHSA-N 0 0 389.846 4.607 1 0 GJAFRN Cc1csc(-c2cnn(-c3ccccc3)c2NC(=O)c2cccc(F)c2)n1 ZINC000002659447 206426884 /nfs/dbraw/zinc/42/68/84/206426884.db2.gz IFYKGQFWHJBGCH-UHFFFAOYSA-N 0 0 378.432 4.696 3 0 GJAFRN CCCc1cc(=O)oc2c1c1c(c3c2[C@@H](O)[C@@H](C)[C@@H](CC)O3)C=CC(C)(C)O1 ZINC000006381611 206649648 /nfs/dbraw/zinc/64/96/48/206649648.db2.gz XOWABSPOTMPCPU-HGQUKEQDSA-N 0 0 384.472 4.770 1 0 GJAFRN CC(C)N1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O ZINC000013558268 206979094 /nfs/dbraw/zinc/97/90/94/206979094.db2.gz ZBUJGNUAJMQMRV-LFIBNONCSA-N 0 0 379.566 4.772 1 0 GJAFRN CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccccc21 ZINC000013678323 206988771 /nfs/dbraw/zinc/98/87/71/206988771.db2.gz SFLXJKGPTRJZDT-UHFFFAOYSA-N 0 0 392.543 4.890 1 0 GJAFRN COc1ccc(-c2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2c1C(=O)NC2 ZINC000014945247 207032420 /nfs/dbraw/zinc/03/24/20/207032420.db2.gz XZXIHTJGNYBSTH-UHFFFAOYSA-N 0 0 387.439 4.558 1 0 GJAFRN COc1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-c2ccccc2N)cc1 ZINC000027206238 207323277 /nfs/dbraw/zinc/32/32/77/207323277.db2.gz VKFMRBINSCWKOC-UHFFFAOYSA-N 0 0 398.466 4.691 1 0 GJAFRN CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@@H]1[C@@H]3CC[C@@H](C(=O)OC(C)(C)C)[C@@]3(C)CC[C@@H]12 ZINC000026396517 207313318 /nfs/dbraw/zinc/31/33/18/207313318.db2.gz AENAMZRBTXTPMX-LYNBEELSSA-N 0 0 389.580 4.808 1 0 GJAFRN CCOC(=O)c1c(C)nc2c(OCc3c(Cl)cccc3Cl)cccn21 ZINC000027643539 207329320 /nfs/dbraw/zinc/32/93/20/207329320.db2.gz QAZPOSVSTNVUQG-UHFFFAOYSA-N 0 0 379.243 4.705 1 0 GJAFRN O=C1N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)n2c(=S)[nH]c3cccc1c32 ZINC000027875901 207332544 /nfs/dbraw/zinc/33/25/44/207332544.db2.gz DDOKEACZXICKSK-SFTDATJTSA-N 0 0 399.519 4.837 1 0 GJAFRN O=C1CC[C@]2(c3ccc4ccccc4c3)O[C@H](COc3ccc(Cl)cc3)CN12 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Cc1[nH]c(C)c(-c2ccc(OCc3cc(F)cc(F)c3)nc2)c(=O)c1Cl ZINC000045186569 207648912 /nfs/dbraw/zinc/64/89/12/207648912.db2.gz ARAPYZAHCWUISR-UHFFFAOYSA-N 0 0 376.790 4.564 1 0 GJAFRN NC(=O)c1sc2nc3c(c(-c4ccc(Cl)cc4)c2c1N)CCCCCC3 ZINC000049068935 207707138 /nfs/dbraw/zinc/70/71/38/207707138.db2.gz VQAYSHMJHBHTFK-UHFFFAOYSA-N 0 0 385.920 4.957 1 0 GJAFRN O=C(Nc1nc(OCC(F)(F)F)cnc1/C=C\c1ccccc1)c1ccccc1 ZINC000061903607 207790686 /nfs/dbraw/zinc/79/06/86/207790686.db2.gz JAQOQSGBYQEPGL-QXMHVHEDSA-N 0 0 399.372 4.840 3 0 GJAFRN CC(=O)Nc1cccc(-c2cc(NC(C)=O)c3ncc(-c4ccccc4)n3c2)c1 ZINC000061926430 207791431 /nfs/dbraw/zinc/79/14/31/207791431.db2.gz YEMVAJFXPRXDAG-UHFFFAOYSA-N 0 0 384.439 4.585 3 0 GJAFRN CCCC(=O)Nc1cc(-c2ccc(OC)cc2)nc(-c2ccc(OC)cc2)n1 ZINC000066111770 207878009 /nfs/dbraw/zinc/87/80/09/207878009.db2.gz CLNHSQOYJSDMAA-UHFFFAOYSA-N 0 0 377.444 4.566 1 0 GJAFRN COC(=O)C(C)(C)c1ccc2c(cc(-c3cc(C)cc(C)c3)n2C[C@H](C)O)c1 ZINC000066104150 207878104 /nfs/dbraw/zinc/87/81/04/207878104.db2.gz 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/nfs/dbraw/zinc/26/91/66/221269166.db2.gz AASKIWUYRYLTIE-VQTJNVASSA-N 0 0 396.531 4.945 1 0 GJAFRN CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC ZINC000013794211 221289643 /nfs/dbraw/zinc/28/96/43/221289643.db2.gz ZHOWYLFZKMSPTC-UHFFFAOYSA-N 0 0 389.492 4.893 1 0 GJAFRN COC(=O)c1ccc(C2=NO[C@@](C)(c3sc(-c4ccccc4)nc3C)C2)cc1 ZINC000013660401 221279896 /nfs/dbraw/zinc/27/98/96/221279896.db2.gz QEHUCFFOJIRCTI-JOCHJYFZSA-N 0 0 392.480 4.945 3 0 GJAFRN Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)(c3ccccc3)CC2)cc1 ZINC000013728342 221285388 /nfs/dbraw/zinc/28/53/88/221285388.db2.gz CZLGWQNCMKBTFW-UHFFFAOYSA-N 0 0 391.536 4.766 1 0 GJAFRN CN1c2nc(Nc3ccc(F)cc3)ncc2C=C(c2ccccc2Cl)N1C ZINC000040753530 132405822 /nfs/dbraw/zinc/40/58/22/132405822.db2.gz FQEVMWIPPRBCJU-UHFFFAOYSA-N 0 0 381.842 4.807 1 0 GJAFRN Cc1ccc2c(c1)CCN(c1nc([C@H](O)c3ccc(F)cc3)nc(C)c1C)[C@@H]2C ZINC000064540249 136156879 /nfs/dbraw/zinc/15/68/79/136156879.db2.gz JEPFATACLXSXBM-VGOFRKELSA-N 0 0 391.490 4.746 1 0 GJAFRN Fc1ccc(-c2ccc(CN3CCN(c4cccc5ccoc54)CC3)[nH]2)cc1 ZINC000053098495 136177513 /nfs/dbraw/zinc/17/75/13/136177513.db2.gz PGNHBJGIQAEIHD-UHFFFAOYSA-N 0 0 375.447 4.889 1 0 investigational GJAFRN Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1 ZINC000103242966 136191089 /nfs/dbraw/zinc/19/10/89/136191089.db2.gz ILTYXJRTRCXGMV-UHFFFAOYSA-N 0 0 388.490 4.623 1 0 GJAFRN Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)cnn1CCc1ccc(F)cc1 ZINC000026665880 221643660 /nfs/dbraw/zinc/64/36/60/221643660.db2.gz DHDIULNTNMPAPZ-UHFFFAOYSA-N 0 0 391.368 4.844 1 0 GJAFRN CCC(CC)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1 ZINC000028823155 221683644 /nfs/dbraw/zinc/68/36/44/221683644.db2.gz AYAXCBOADSEVRW-UHFFFAOYSA-N 0 0 381.925 4.525 1 0 GJAFRN O=c1n(-c2ccccc2)c2nc(Nc3ccccc3)ncc2n1C1CCCCC1 ZINC000029042845 221688536 /nfs/dbraw/zinc/68/85/36/221688536.db2.gz TZQKFPRRUVJZMI-UHFFFAOYSA-N 0 0 385.471 4.831 1 0 GJAFRN COc1ccc(NC(=O)[C@@]2(C)CCN2Cc2csc3ccccc23)cc1OC ZINC000061904174 222063314 /nfs/dbraw/zinc/06/33/14/222063314.db2.gz KAWFAQNKQJLXIH-JOCHJYFZSA-N 0 0 396.512 4.522 3 0 GJAFRN CO[C@@H]1CC=C2N(c3cc(Cl)cc(Cl)c3)C(=O)C[C@]2(c2ccccc2)O1 ZINC000064416904 222070137 /nfs/dbraw/zinc/07/01/37/222070137.db2.gz BOFHDMIRINFPCW-VQTJNVASSA-N 0 0 390.266 4.902 1 0 GJAFRN COc1ccc2cc(-c3ccc([C@]4(O)CN5CCCC[C@@H]5CO4)cc3)ccc2c1 ZINC000064512947 222072855 /nfs/dbraw/zinc/07/28/55/222072855.db2.gz FQOHITNGFXAXCL-NOZRDPDXSA-N 0 0 389.495 4.545 1 0 GJAFRN O=C(Nc1cccc(O)c1)c1noc(-c2ccc(C(F)(F)F)cc2)c1Cl ZINC000066075105 222136527 /nfs/dbraw/zinc/13/65/27/222136527.db2.gz GKCADXGQKUQVGX-UHFFFAOYSA-N 0 0 382.725 4.972 1 0 GJAFRN CN(CCc1ccccc1)c1cc(Br)cc(Br)c1O ZINC000066098404 222137360 /nfs/dbraw/zinc/13/73/60/222137360.db2.gz PCUHBQISUGMXRP-UHFFFAOYSA-N 0 0 385.099 4.596 1 0 GJAFRN COc1ccc(Oc2c(Cl)cnn(-c3cccc4ccccc43)c2=O)cc1 ZINC000066136648 222138356 /nfs/dbraw/zinc/13/83/56/222138356.db2.gz DMCSOBVBUJXKJS-UHFFFAOYSA-N 0 0 378.815 4.840 1 0 GJAFRN Cc1ccc2c(CC(=O)Nc3nc4ccc(Cl)cc4s3)cc(=O)oc2c1 ZINC000071334097 222184281 /nfs/dbraw/zinc/18/42/81/222184281.db2.gz HLRAXBDRQBRVBC-UHFFFAOYSA-N 0 0 384.844 4.546 1 0 GJAFRN CCN(CC)C(=O)CC[C@]1(c2ccc(Cl)cc2)c2ccccc2-c2nccn21 ZINC000072107760 222205592 /nfs/dbraw/zinc/20/55/92/222205592.db2.gz GEFKGCGLIPFFLO-QHCPKHFHSA-N 0 0 393.918 4.957 1 0 GJAFRN O=C1c2cc(N3CCCC3)ccc2N[C@H](Cc2ccccc2)N1c1ccc(O)cc1 ZINC000072113275 222207569 /nfs/dbraw/zinc/20/75/69/222207569.db2.gz ZWYDOGMGFXTOGL-DEOSSOPVSA-N 0 0 399.494 4.634 1 0 GJAFRN Cc1ccc(-c2cc(CNC(=O)c3cn(C(C)(C)C)c4ncccc34)no2)cc1 ZINC000072323221 222226570 /nfs/dbraw/zinc/22/65/70/222226570.db2.gz CXCDXNGPNUIJNX-UHFFFAOYSA-N 0 0 388.471 4.685 2 0 GJAFRN CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(-c4ccccc4)c3)nc2c1 ZINC000084671857 222320110 /nfs/dbraw/zinc/32/01/10/222320110.db2.gz WSLDJBIBBVFJHZ-UHFFFAOYSA-N 0 0 380.444 4.830 1 0 GJAFRN COc1ccc(-c2noc3c2c(OC(C)=O)c2ccccc2c3OC(C)=O)cc1 ZINC000084714650 222320706 /nfs/dbraw/zinc/32/07/06/222320706.db2.gz BIIHSBLQPKRWGO-UHFFFAOYSA-N 0 0 391.379 4.507 1 0 GJAFRN Cc1c(Cl)cccc1C(=O)N1CCC[C@H](c2noc(-c3ccccc3)n2)C1 ZINC000095592205 222357653 /nfs/dbraw/zinc/35/76/53/222357653.db2.gz PNIBYBLDGBGAGO-INIZCTEOSA-N 0 0 381.863 4.718 1 0 GJAFRN Cc1c(C(=O)Nc2cccc(C)n2)nn(C)c1-c1ccc(Cl)c(Cl)c1 ZINC000095603185 222359566 /nfs/dbraw/zinc/35/95/66/222359566.db2.gz OXZCQZUVAOSDAT-UHFFFAOYSA-N 0 0 375.259 4.658 1 0 GJAFRN O=[S@](c1ccccc1)N1CCC2(CC1)O[C@H](c1ccccc1)c1ccccc12 ZINC000141798902 222528967 /nfs/dbraw/zinc/52/89/67/222528967.db2.gz PJFGRRRPVXWWRU-LXFBAYGMSA-N 0 0 389.520 4.820 1 0 GJAFRN CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H]1C[C@H](C(C)C)C=C[C@]1(C)O2 ZINC000085758727 574416773 /nfs/dbraw/zinc/41/67/73/574416773.db2.gz YGCRQAOHADEOEC-WBPRFABPSA-N 0 0 386.488 4.681 1 0 endogenous,in-man GJAFRN CCOC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(C)(C)CCN3C(C)C)cc1 ZINC000013800364 581098661 /nfs/dbraw/zinc/09/86/61/581098661.db2.gz FGJIKCQWQSSVPD-UHFFFAOYSA-N 0 0 395.499 4.979 1 0 GJAFRN C/C=C(\C)C(=O)O[C@@](C)(CCC(C)C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594696 291139489 /nfs/dbraw/zinc/13/94/89/291139489.db2.gz BTSHVDOQHPROSU-SYDPGSSWSA-N 0 0 384.472 4.801 1 0 biogenic,in-vitro GJAFRN COC(=O)c1c2c(cc3c1C[C@]1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCC4)C=CC2 ZINC000001645347 212253039 /nfs/dbraw/zinc/25/30/39/212253039.db2.gz ZYYVJLQEELHLTG-MHZLTWQESA-N 0 0 398.502 4.618 1 0 GJAFRN O=C1Nc2cccc3c2[C@]1(CCCCN1CCc2c4ccccc4[nH]c2C1)CCC3 ZINC000002007271 212262215 /nfs/dbraw/zinc/26/22/15/212262215.db2.gz FDHWGBQQOFQIKJ-SANMLTNESA-N 0 0 399.538 4.923 1 0 GJAFRN COc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4)sc3n2)c1 ZINC000000661342 212170443 /nfs/dbraw/zinc/17/04/43/212170443.db2.gz RAOLAHKXHHZRKI-UHFFFAOYSA-N 0 0 378.428 4.924 1 0 aggregator GJAFRN Cc1ccc(-c2nnc(CSc3nc4cc5c(cc4cc3C)OCO5)o2)cc1 ZINC000000929869 206334451 /nfs/dbraw/zinc/33/44/51/206334451.db2.gz JSIJJODNABETAW-UHFFFAOYSA-N 0 0 391.452 4.923 3 0 GJAFRN Cc1ccc(C2=Nn3c(=O)c4cc(-c5ccccc5)sc4nc3SC2)cc1 ZINC000006006835 206637960 /nfs/dbraw/zinc/63/79/60/206637960.db2.gz GGQXULRCXQNTQO-UHFFFAOYSA-N 0 0 389.505 4.792 1 0 GJAFRN Cc1ccc(CC(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1 ZINC000008608080 206757676 /nfs/dbraw/zinc/75/76/76/206757676.db2.gz KNVMUAIXPPLLMD-UHFFFAOYSA-N 0 0 388.492 4.917 1 0 GJAFRN COc1cc2[nH]c(-c3ccc(Br)cc3)cc(=O)c2cc1-c1cnco1 ZINC000013487589 206976514 /nfs/dbraw/zinc/97/65/14/206976514.db2.gz KZHIIZNQJMPKSE-UHFFFAOYSA-N 0 0 397.228 4.621 1 0 GJAFRN Cc1ccc(C(=O)N2CCc3c4ccccc4n(Cc4ccc(O)cc4)c3C2)cc1 ZINC000014946241 207032855 /nfs/dbraw/zinc/03/28/55/207032855.db2.gz WROBRRQODCXSOH-UHFFFAOYSA-N 0 0 396.490 4.902 1 0 GJAFRN CCC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21 ZINC000017722887 207090416 /nfs/dbraw/zinc/09/04/16/207090416.db2.gz OAJQELHUMNKOCX-UHFFFAOYSA-N 0 0 393.226 4.736 1 0 GJAFRN CC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 ZINC000026006170 207308329 /nfs/dbraw/zinc/30/83/29/207308329.db2.gz MGQKCWLDTHTYCA-UHFFFAOYSA-N 0 0 384.472 4.671 1 0 GJAFRN CCOc1cccc2c1-c1ccc(NS(C)(=O)=O)cc1[C@@H](c1ccccc1)O2 ZINC000026177141 207310067 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COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(C(F)(F)F)c1 ZINC000084620019 222318811 /nfs/dbraw/zinc/31/88/11/222318811.db2.gz MRXNYOGGYAMVHE-UHFFFAOYSA-N 0 0 380.366 4.799 1 0 GJAFRN CC[C@H](COC)n1c(=O)c(C)nc2c(-c3ccc(Cl)cc3Cl)ccnc21 ZINC000084689508 222320226 /nfs/dbraw/zinc/32/02/26/222320226.db2.gz ZXVYJALWEMWQCF-CYBMUJFWSA-N 0 0 392.286 4.671 1 0 GJAFRN [NH3+][C@@H](CSC(CCc1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000084712722 222321870 /nfs/dbraw/zinc/32/18/70/222321870.db2.gz BJAMPDNXVOSYHO-QFIPXVFZSA-N 0 0 391.536 4.708 1 0 GJAFRN CCS(=O)(=O)c1ccc2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2c1 ZINC000095597982 222357591 /nfs/dbraw/zinc/35/75/91/222357591.db2.gz PDRIGQUJHBDZPA-UHFFFAOYSA-N 0 0 376.481 4.614 1 0 GJAFRN COC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@H]1c1ccc(-c2ccccc2)cc1 ZINC000095604820 222359759 /nfs/dbraw/zinc/35/97/59/222359759.db2.gz DFUDODNLQSKLSG-NRFANRHFSA-N 0 0 394.540 4.688 3 0 GJAFRN CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](C4=NC(C)(C)CO4)[C@@]3(C)CC[C@@H]12 ZINC000098082915 222453836 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