smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1ccc([C@@H](O)CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000022463051 519048755 /nfs/dbraw/zinc/04/87/55/519048755.db2.gz DWUQCHRDSFIOAG-LJAQVGFWSA-N 0 1 492.654 6.483 10 0 in-man JKAEMN CCN1CCN(c2cc(C)c3cc(NC(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1 ZINC000013581280 521696329 /nfs/dbraw/zinc/69/63/29/521696329.db2.gz WACZZEOIDRYYDD-QGZVFWFLSA-N 0 1 487.431 5.398 10 0 JKAEMN COc1ccc(F)c(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 ZINC000014957329 524271720 /nfs/dbraw/zinc/27/17/20/524271720.db2.gz VBLNMNBJFHUMQI-HHHXNRCGSA-N 0 1 482.571 5.470 10 0 JKAEMN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc(F)c(F)c5)cc4c3)CC2)o1 ZINC000014981764 524439820 /nfs/dbraw/zinc/43/98/20/524439820.db2.gz DWOFELNNDHUISR-UHFFFAOYSA-N 0 1 466.484 5.348 10 0 JKAEMN Cc1ccc(NC(=O)Cn2cc(-c3nnc(CN4CCCCC4)o3)c3ccccc32)c(Cl)c1 ZINC000021707550 525103842 /nfs/dbraw/zinc/10/38/42/525103842.db2.gz KKPUXACYPWNOTJ-UHFFFAOYSA-N 0 1 463.969 5.278 10 0 JKAEMN O=C(c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000012471075 526636114 /nfs/dbraw/zinc/63/61/14/526636114.db2.gz QHCSTIQCYBOUSC-UHFFFAOYSA-N 0 1 484.571 5.254 10 0 JKAEMN FC(F)(F)c1cccc(-c2cncnc2C2CCN(Cc3nc4ccccc4s3)CC2)c1 ZINC000014990109 527684469 /nfs/dbraw/zinc/68/44/69/527684469.db2.gz HOEIJXOEQKPNIA-UHFFFAOYSA-N 0 1 454.521 6.152 10 0 JKAEMN COc1ccc(-c2nc(CN3CCC[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000009731883 555468978 /nfs/dbraw/zinc/46/89/78/555468978.db2.gz CNZVSPTYQYSMFQ-RCZVLFRGSA-N 0 1 459.590 5.064 10 0 JKAEMN COc1ccccc1CNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013720276 555595946 /nfs/dbraw/zinc/59/59/46/555595946.db2.gz CPGHGLOFJUHAME-UHFFFAOYSA-N 0 1 476.798 5.989 10 0 JKAEMN Brc1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c(Br)c1 ZINC000013730696 555603465 /nfs/dbraw/zinc/60/34/65/555603465.db2.gz GURSXHBEKBBILK-UHFFFAOYSA-N 0 1 465.141 5.490 10 0 JKAEMN Fc1ccc(CNCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475217 555718879 /nfs/dbraw/zinc/71/88/79/555718879.db2.gz HSAJLZZQORIKJV-UHFFFAOYSA-N 0 1 479.187 6.220 10 0 JKAEMN Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)c1cccc(C)c1C ZINC000011790104 555825564 /nfs/dbraw/zinc/82/55/64/555825564.db2.gz FPIVFDXYAUJDQL-UHFFFAOYSA-N 0 1 493.560 5.137 10 0 JKAEMN O=C(Nc1ccc(Cl)cc1)c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1 ZINC000012135954 555913461 /nfs/dbraw/zinc/91/34/61/555913461.db2.gz GECMDXZHFBPAFP-HNQUOIGGSA-N 0 1 476.960 5.928 10 0 JKAEMN O=C1CC[C@@H]2CN(Cc3cc(F)ccc3F)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 ZINC000012149384 555921368 /nfs/dbraw/zinc/92/13/68/555921368.db2.gz UUCGQPXVMMJMTF-GIGWZHCTSA-N 0 1 474.595 6.000 10 0 JKAEMN Cc1ccc(O)c(NCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 ZINC000022442999 555930588 /nfs/dbraw/zinc/93/05/88/555930588.db2.gz NVYQVXULNKIDMV-UHFFFAOYSA-N 0 1 451.561 5.188 10 0 JKAEMN O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1 ZINC000029043608 556345722 /nfs/dbraw/zinc/34/57/22/556345722.db2.gz MUFSINOSQBMSLE-JOCHJYFZSA-N 0 1 468.582 5.035 10 0 JKAEMN COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)Nc4ccc(F)cc4)C=C3C)[nH]c2c1 ZINC000077262120 560046720 /nfs/dbraw/zinc/04/67/20/560046720.db2.gz MELGQSUQKQTNHJ-YDHSSHFGSA-N 0 1 464.585 5.929 10 0 biogenic JKAEMN COc1ccc2cc1-c1cc(ccc1O)CC[C@H]1C[C@H]3CCC[C@H](C[C@@H](OC(C)=O)CC2)N3CO1 ZINC000056871435 560083187 /nfs/dbraw/zinc/08/31/87/560083187.db2.gz YODZWLPSGSZPHZ-NGSHPTGOSA-N 0 1 479.617 5.238 10 0 biogenic,in-vitro JKAEMN COC(=O)c1sc2nc(CN(C)Cc3cccs3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064053711 569616157 /nfs/dbraw/zinc/61/61/57/569616157.db2.gz SAOOVJWSUGKAPR-UHFFFAOYSA-N 0 1 479.627 5.646 10 0 JKAEMN COc1ccc(O[C@H](CCN2CCN(Cc3ccccc3)CC2)c2cc(OC)ccc2OC)cc1 ZINC000034728312 569653143 /nfs/dbraw/zinc/65/31/43/569653143.db2.gz SXLSUCFWKWWTNX-GDLZYMKVSA-N 0 1 476.617 5.040 10 0 JKAEMN CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)OCC)n1Cc1ccc(C(=O)[O-])cc1 ZINC000087492874 569717812 /nfs/dbraw/zinc/71/78/12/569717812.db2.gz ZEHWMEOIILLKJJ-XSFVSMFZSA-N 0 1 452.576 5.223 10 0 JKAEMN CCCN1CCc2c(c(CN(C(=O)c3cccc(F)c3)C3CC3)nn2-c2cccc(Cl)c2)C1 ZINC000095545157 569726926 /nfs/dbraw/zinc/72/69/26/569726926.db2.gz MAEMTAHASCPKKT-UHFFFAOYSA-N 0 1 466.988 5.238 10 0 JKAEMN COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1 ZINC000095616569 569728244 /nfs/dbraw/zinc/72/82/44/569728244.db2.gz FCNQMDSJHADDFT-WNSKOXEYSA-N 0 1 487.453 5.360 10 0 investigational JKAEMN Cc1oc2ccccc2c1Cc1cc(I)c(O)c(I)c1 ZINC000141431709 569867463 /nfs/dbraw/zinc/86/74/63/569867463.db2.gz ZHAMIXFCKGNYMT-UHFFFAOYSA-N 0 1 490.078 5.247 10 0 JKAEMN COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000245257680 570060771 /nfs/dbraw/zinc/06/07/71/570060771.db2.gz CNZVSPTYQYSMFQ-DHLKQENFSA-N 0 1 459.590 5.064 10 0 JKAEMN CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(=O)c-3c2O)ccc1O ZINC000014821561 291563731 /nfs/dbraw/zinc/56/37/31/291563731.db2.gz GBANFZMBHZDAOG-UHFFFAOYSA-N 0 1 474.597 7.103 10 0 biogenic JKAEMN Cc1oc(-c2cccc(Br)c2)nc1CN1CCC(C(=O)NCCc2ccc(C)cc2)CC1 ZINC000003029634 194212486 /nfs/dbraw/zinc/21/24/86/194212486.db2.gz RWYATZXEMZQZPS-UHFFFAOYSA-N 0 1 496.449 5.292 10 0 JKAEMN COc1cc(CNCc2cccnc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876324 195235995 /nfs/dbraw/zinc/23/59/95/195235995.db2.gz KDFVQFSHPLTXSP-UHFFFAOYSA-N 0 1 482.205 6.028 10 0 JKAEMN O=C(Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1)c1[nH]nc2c1CCc1ccccc1-2 ZINC000021152249 195283534 /nfs/dbraw/zinc/28/35/34/195283534.db2.gz DOYVHVBLLDUDHZ-UHFFFAOYSA-N 0 1 465.538 5.290 10 0 JKAEMN FC(F)(F)c1n[nH]c2c1CCCC2=Cc1ccc(C=C2CCCc3c2n[nH]c3C(F)(F)F)cc1 ZINC000043463907 527690017 /nfs/dbraw/zinc/69/00/17/527690017.db2.gz MURVURRAAAFCDR-JOBJLJCHSA-N 0 1 478.440 6.924 10 0 JKAEMN FC(F)(F)c1n[nH]c2c1CCCC2=Cc1ccc(C=C2CCCc3c2[nH]nc3C(F)(F)F)cc1 ZINC000043463907 527690019 /nfs/dbraw/zinc/69/00/19/527690019.db2.gz MURVURRAAAFCDR-JOBJLJCHSA-N 0 1 478.440 6.924 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCc1ccccc1F ZINC000013720419 555595998 /nfs/dbraw/zinc/59/59/98/555595998.db2.gz GUXNPYDWBGNTCF-UHFFFAOYSA-N 0 1 474.370 5.864 10 0 JKAEMN c1ccc(-c2[nH]c(-c3ccc4ccccc4c3)nc2-c2ccc3c(c2)sc2ccccc23)cc1 ZINC000020530221 555796953 /nfs/dbraw/zinc/79/69/53/555796953.db2.gz YXWMXHRWIAWFAI-UHFFFAOYSA-N 0 1 452.582 8.932 10 0 JKAEMN Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccc(C)cc3C)ccc2s1 ZINC000012079741 555903110 /nfs/dbraw/zinc/90/31/10/555903110.db2.gz IAKSOYBFCSLTAB-VWNXMTODSA-N 0 1 488.682 5.990 10 0 JKAEMN COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3nc4ccccc4s3)CC2)c1 ZINC000012130069 555911388 /nfs/dbraw/zinc/91/13/88/555911388.db2.gz VIFHROPDPSJFCL-UHFFFAOYSA-N 0 1 493.636 6.204 10 0 JKAEMN CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000004654860 562933654 /nfs/dbraw/zinc/93/36/54/562933654.db2.gz WYBOEVJIVYIEJL-UHFFFAOYSA-N 0 1 464.979 5.711 10 0 in-vitro JKAEMN COc1ccc(-c2nc3ccc(Cc4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)cc3[nH]2)cc1 ZINC000009546461 562956527 /nfs/dbraw/zinc/95/65/27/562956527.db2.gz UAHNYHPLYYIAEP-UHFFFAOYSA-N 0 1 460.537 6.381 10 0 JKAEMN COc1ccc(-c2nc3ccc(Cc4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)cc3[nH]2)cc1 ZINC000009546461 562956528 /nfs/dbraw/zinc/95/65/28/562956528.db2.gz UAHNYHPLYYIAEP-UHFFFAOYSA-N 0 1 460.537 6.381 10 0 JKAEMN O=C(C=Cc1ccccc1)Nc1ccc(-c2nc3ccc(NC(=O)C=Cc4ccccc4)cc3[nH]2)cc1 ZINC000016450972 563013057 /nfs/dbraw/zinc/01/30/57/563013057.db2.gz NKDCOFBHGMELTM-UHWBUFEVSA-N 0 1 484.559 6.534 10 0 JKAEMN Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccc4nc(C)ccc42)n1C)CC3 ZINC000029126947 563095343 /nfs/dbraw/zinc/09/53/43/563095343.db2.gz XQYFTHHWGHOOSS-UHFFFAOYSA-N 0 1 498.656 5.371 10 0 JKAEMN Cc1ccccc1CN1CCN(CCS[C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000031392373 563107971 /nfs/dbraw/zinc/10/79/71/563107971.db2.gz KIPJSVIZACGFEX-MHZLTWQESA-N 0 1 451.079 6.289 10 0 in-man JKAEMN O=C(Nc1ccc(N2CCCN(Cc3ccccc3C(F)(F)F)CC2)nc1)c1cc(F)cc(F)c1 ZINC000034681936 569643768 /nfs/dbraw/zinc/64/37/68/569643768.db2.gz KMEOBDRKKQHQSY-UHFFFAOYSA-N 0 1 490.476 5.343 10 0 JKAEMN COc1cccc(CN2CCC(c3nc(C)ccc3C(=O)NCc3cccc(C)c3)CC2)c1OC ZINC000034725826 569652756 /nfs/dbraw/zinc/65/27/56/569652756.db2.gz OQIZRKXVMCOUSG-UHFFFAOYSA-N 0 1 473.617 5.025 10 0 JKAEMN Cc1cc(O[C@@H](CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)ccc1Cl ZINC000034727787 569653172 /nfs/dbraw/zinc/65/31/72/569653172.db2.gz NQKZJDSZEOYCGS-SANMLTNESA-N 0 1 497.010 5.844 10 0 JKAEMN COc1cccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000051329977 569851958 /nfs/dbraw/zinc/85/19/58/569851958.db2.gz IYYHISJRIGYMRE-WDYNHAJCSA-N 0 1 479.624 6.108 10 0 JKAEMN COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873855 195235310 /nfs/dbraw/zinc/23/53/10/195235310.db2.gz VXXKAGDBYATRRJ-UHFFFAOYSA-N 0 1 470.363 5.364 10 0 JKAEMN Cc1cc(Cl)ccc1NC(=O)Cn1cc(-c2nnc(CN3CCC(C)CC3)o2)c2ccccc21 ZINC000021707554 524895106 /nfs/dbraw/zinc/89/51/06/524895106.db2.gz YHIMQBXKRXGMQS-UHFFFAOYSA-N 0 1 477.996 5.524 10 0 JKAEMN Cc1oc(-c2cccc(C)c2)nc1CN1CCC[C@@H](C(=O)NCCc2ccc(Cl)cc2)C1 ZINC000008597899 526733400 /nfs/dbraw/zinc/73/34/00/526733400.db2.gz DNBSWMXOBBPNKG-JOCHJYFZSA-N 0 1 451.998 5.183 10 0 JKAEMN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837243 555507081 /nfs/dbraw/zinc/50/70/81/555507081.db2.gz DWHHODKBASFVLG-KNQAVFIVSA-N 0 1 484.069 5.275 10 0 JKAEMN Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837246 555507098 /nfs/dbraw/zinc/50/70/98/555507098.db2.gz DWHHODKBASFVLG-DENIHFKCSA-N 0 1 484.069 5.275 10 0 JKAEMN Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837251 555507153 /nfs/dbraw/zinc/50/71/53/555507153.db2.gz DWHHODKBASFVLG-SIKLNZKXSA-N 0 1 484.069 5.275 10 0 JKAEMN COc1ccccc1CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000013720832 555596286 /nfs/dbraw/zinc/59/62/86/555596286.db2.gz DKUKXAYKBYZBHN-UHFFFAOYSA-N 0 1 491.223 6.089 10 0 JKAEMN COc1ccccc1CNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 ZINC000013720426 555596342 /nfs/dbraw/zinc/59/63/42/555596342.db2.gz HCHATORELWBPKY-UHFFFAOYSA-N 0 1 460.343 5.474 10 0 JKAEMN O=C(Nc1ccc2nc(-c3cc(NC(=O)C4CCCCC4)ccc3O)[nH]c2c1)C1CCCCC1 ZINC000020494070 555791785 /nfs/dbraw/zinc/79/17/85/555791785.db2.gz DAVQCNZRXVMPRM-UHFFFAOYSA-N 0 1 460.578 5.973 10 0 JKAEMN COC(=O)c1sc2nc(CN3CCCC[C@@H]3C)ccc2c1NC(=O)c1ccccc1Cl ZINC000012152326 555925983 /nfs/dbraw/zinc/92/59/83/555925983.db2.gz GWWRGFWDWSXTBA-AWEZNQCLSA-N 0 1 457.983 5.363 10 0 JKAEMN Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000019760823 556366852 /nfs/dbraw/zinc/36/68/52/556366852.db2.gz RVBDBMBHBHPLSW-HNNXBMFYSA-N 0 1 451.910 5.553 10 0 JKAEMN O=C(C=Cc1ccccc1)Nc1ccc(-c2nc3ccc(NC(=O)C=Cc4ccccc4)cc3[nH]2)cc1 ZINC000033388099 563110601 /nfs/dbraw/zinc/11/06/01/563110601.db2.gz NKDCOFBHGMELTM-YZLQMOBTSA-N 0 1 484.559 6.534 10 0 JKAEMN Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)/C=C/c4cccs4)c3)CC2)c1C ZINC000055307419 569591359 /nfs/dbraw/zinc/59/13/59/569591359.db2.gz ZYMPHCRBQHOVBK-OUKQBFOZSA-N 0 1 489.685 5.286 10 0 JKAEMN COc1ccc(O[C@@H](CCN2CCN(Cc3ccccc3)CC2)c2cc(OC)ccc2OC)cc1 ZINC000034728309 569653119 /nfs/dbraw/zinc/65/31/19/569653119.db2.gz SXLSUCFWKWWTNX-LJAQVGFWSA-N 0 1 476.617 5.040 10 0 JKAEMN Cc1cc(C2=C(O)C(c3cc(C)c4cc(C(C)C)ccc(C)c3-4)C2=O)c2c(C)ccc(C(C)C)cc1-2 ZINC000107584844 569856634 /nfs/dbraw/zinc/85/66/34/569856634.db2.gz BTFRRXFMKKFMMG-UHFFFAOYSA-N 0 1 476.660 8.396 10 0 JKAEMN COC(=O)c1sc2nc(CN(C)[C@@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 ZINC000014993985 522433002 /nfs/dbraw/zinc/43/30/02/522433002.db2.gz GHPTVLGNPSYOPD-INIZCTEOSA-N 0 1 495.626 5.355 10 0 JKAEMN Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2cc(Cl)ccc2O)cc(C)c1Cl ZINC000038942107 525383809 /nfs/dbraw/zinc/38/38/09/525383809.db2.gz HTGFQZSZOBOLNV-UHFFFAOYSA-N 0 1 470.274 7.379 10 0 JKAEMN COc1ccccc1CNCc1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 ZINC000013720715 555596247 /nfs/dbraw/zinc/59/62/47/555596247.db2.gz BPZGURYZQYSKBN-UHFFFAOYSA-N 0 1 456.380 5.644 10 0 JKAEMN Clc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)[nH]2)cc1Cl ZINC000020530215 555796940 /nfs/dbraw/zinc/79/69/40/555796940.db2.gz CXGZDVMIFSXDJQ-UHFFFAOYSA-N 0 1 471.412 9.085 10 0 JKAEMN C[C@H](c1cc(-c2ccccc2)n[nH]1)N(C)Cc1cc2ccc(F)cc2n(Cc2cccnc2)c1=O ZINC000011911106 555858772 /nfs/dbraw/zinc/85/87/72/555858772.db2.gz FBGMLWATLPJBQH-LJQANCHMSA-N 0 1 467.548 5.167 10 0 JKAEMN Nc1c(-c2ccccc2)c(CN2CCN(Cc3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 ZINC000022920620 555974797 /nfs/dbraw/zinc/97/47/97/555974797.db2.gz XRBQFBJZEHXXNK-UHFFFAOYSA-N 0 1 491.561 5.458 10 0 JKAEMN CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2)cc1Br ZINC000028566171 563069582 /nfs/dbraw/zinc/06/95/82/563069582.db2.gz PXJIQJQSIMBYHN-UHFFFAOYSA-N 0 1 466.335 5.652 10 0 JKAEMN Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 ZINC000044460256 563172827 /nfs/dbraw/zinc/17/28/27/563172827.db2.gz VPOULRXFJKYXDN-UHFFFAOYSA-N 0 1 451.408 5.264 10 0 in-vitro JKAEMN Cc1ccc(N(C(=O)c2ccccc2F)C2CCN(Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000034682955 569644116 /nfs/dbraw/zinc/64/41/16/569644116.db2.gz ZGUNAGBFQVKWMR-UHFFFAOYSA-N 0 1 460.549 5.217 10 0 JKAEMN Cc1cc(O[C@H](CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(F)c2)ccc1Cl ZINC000034727792 569653161 /nfs/dbraw/zinc/65/31/61/569653161.db2.gz NQKZJDSZEOYCGS-AREMUKBSSA-N 0 1 497.010 5.844 10 0 JKAEMN CC(=O)c1c(C)c2nc(C)oc2c(OCC[C@H](C)c2ccc(F)cc2)c1OCCN1CCCCC1 ZINC000068151499 569691170 /nfs/dbraw/zinc/69/11/70/569691170.db2.gz UWCBLIUMWMRVDT-SFHVURJKSA-N 0 1 482.596 6.224 10 0 JKAEMN CCOc1ccc(OC[C@H](CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 ZINC000072181690 569699920 /nfs/dbraw/zinc/69/99/20/569699920.db2.gz XUSHRWKGYJCOBK-DEOSSOPVSA-N 0 1 472.029 5.126 10 0 JKAEMN Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1CN(C[C@@H](O)COC(C)C)C(C)C ZINC000036346698 569770557 /nfs/dbraw/zinc/77/05/57/569770557.db2.gz GWBJUIOHINMCEM-HSZRJFAPSA-N 0 1 473.564 5.248 10 0 JKAEMN CCOc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874699 195235640 /nfs/dbraw/zinc/23/56/40/195235640.db2.gz CKGRFCQAIPKUQG-UHFFFAOYSA-N 0 1 474.826 6.678 10 0 JKAEMN COc1cc(OC)c(-c2nc(-c3cccc(C(F)(F)F)c3)c(-c3ccccc3)[nH]2)cc1OC ZINC000027548127 522784128 /nfs/dbraw/zinc/78/41/28/522784128.db2.gz XVQYSSAJOQKXBL-UHFFFAOYSA-N 0 1 454.448 6.455 10 0 JKAEMN CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000014953679 523949899 /nfs/dbraw/zinc/94/98/99/523949899.db2.gz CBYLJIORBRKAMS-GDLZYMKVSA-N 0 1 497.618 5.002 10 0 JKAEMN COc1ccc(F)c(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1 ZINC000014957333 524272418 /nfs/dbraw/zinc/27/24/18/524272418.db2.gz VBLNMNBJFHUMQI-MHZLTWQESA-N 0 1 482.571 5.470 10 0 JKAEMN Cc1ccccc1CN1CCN(CCS[C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000022462814 525144739 /nfs/dbraw/zinc/14/47/39/525144739.db2.gz KIPJSVIZACGFEX-HHHXNRCGSA-N 0 1 451.079 6.289 10 0 in-man JKAEMN O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1 ZINC000012278943 526418057 /nfs/dbraw/zinc/41/80/57/526418057.db2.gz GUZFXWQPKLBVKI-RPBOFIJWSA-N 0 1 452.570 5.059 10 0 JKAEMN COc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000009731880 555468933 /nfs/dbraw/zinc/46/89/33/555468933.db2.gz CNZVSPTYQYSMFQ-WIOPSUGQSA-N 0 1 459.590 5.064 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCc1ccccc1Cl ZINC000013720391 555595866 /nfs/dbraw/zinc/59/58/66/555595866.db2.gz DMMNYPKAPSYIKH-UHFFFAOYSA-N 0 1 490.825 6.379 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCc1ccc(F)cc1 ZINC000013720410 555595873 /nfs/dbraw/zinc/59/58/73/555595873.db2.gz RCJLYIWZDPQGOP-UHFFFAOYSA-N 0 1 474.370 5.864 10 0 JKAEMN COc1ccccc1CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013720306 555595989 /nfs/dbraw/zinc/59/59/89/555595989.db2.gz QCNDCFQAOFJYKQ-UHFFFAOYSA-N 0 1 452.381 7.024 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013720440 555596331 /nfs/dbraw/zinc/59/63/31/555596331.db2.gz RFEOTUOLKIKFSX-UHFFFAOYSA-N 0 1 480.819 6.923 10 0 JKAEMN c1ccc(-c2[nH]c(-c3cccc4ccccc43)nc2-c2ccc3c(c2)sc2ccccc23)cc1 ZINC000020530223 555796997 /nfs/dbraw/zinc/79/69/97/555796997.db2.gz SUDSRWUVDYWRGS-UHFFFAOYSA-N 0 1 452.582 8.932 10 0 JKAEMN C[C@@H](c1cc(-c2ccccc2)n[nH]1)N(C)Cc1cc2ccc(F)cc2n(Cc2cccnc2)c1=O ZINC000011911107 555858627 /nfs/dbraw/zinc/85/86/27/555858627.db2.gz FBGMLWATLPJBQH-IBGZPJMESA-N 0 1 467.548 5.167 10 0 JKAEMN COC(=O)c1sc2nc(CN3CCCC[C@H]3C)ccc2c1NC(=O)c1ccccc1Cl ZINC000012152327 555926062 /nfs/dbraw/zinc/92/60/62/555926062.db2.gz GWWRGFWDWSXTBA-CQSZACIVSA-N 0 1 457.983 5.363 10 0 JKAEMN Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000019760820 556366834 /nfs/dbraw/zinc/36/68/34/556366834.db2.gz RVBDBMBHBHPLSW-OAHLLOKOSA-N 0 1 451.910 5.553 10 0 JKAEMN Cn1nc(-c2ccc(F)cc2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000039560665 560085883 /nfs/dbraw/zinc/08/58/83/560085883.db2.gz BDTJITORJVQLJY-SYVJQLTCSA-N 0 1 474.580 5.292 10 0 biogenic JKAEMN COc1ccc(-c2nc3cc(Oc4ccc5nc(-c6ccc(OC)cc6)[nH]c5c4)ccc3[nH]2)cc1 ZINC000009694166 562956775 /nfs/dbraw/zinc/95/67/75/562956775.db2.gz FYFHUGXVOKBDPB-UHFFFAOYSA-N 0 1 462.509 6.583 10 0 JKAEMN Cc1cc(C[N@@H+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-] ZINC000013985145 563005347 /nfs/dbraw/zinc/00/53/47/563005347.db2.gz YAVTYPZLGGLRSG-UHFFFAOYSA-N 0 1 479.404 5.539 10 0 JKAEMN CCC(CC)C(=O)N1CCC(Oc2ccc(CN3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 ZINC000055253355 569591462 /nfs/dbraw/zinc/59/14/62/569591462.db2.gz QSELUYLMYVEYRE-UHFFFAOYSA-N 0 1 484.084 5.468 10 0 JKAEMN Cc1cccc(N2N=C(c3ccccc3F)C(c3ccc(NC(=O)c4ccccc4C)cc3)C2=O)c1 ZINC000103149251 569833351 /nfs/dbraw/zinc/83/33/51/569833351.db2.gz XFPZDZXCVCPJCQ-UHFFFAOYSA-N 0 1 477.539 6.920 10 0 JKAEMN COc1cccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000051329979 569851946 /nfs/dbraw/zinc/85/19/46/569851946.db2.gz IYYHISJRIGYMRE-FQLXRVMXSA-N 0 1 479.624 6.108 10 0 JKAEMN COc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876363 195236196 /nfs/dbraw/zinc/23/61/96/195236196.db2.gz RITUHTYCOGMBBP-UHFFFAOYSA-N 0 1 499.207 6.772 10 0 JKAEMN CCCOc1c(Br)cc(CNCc2ccc3c(c2)OCO3)cc1Br ZINC000020926833 195249181 /nfs/dbraw/zinc/24/91/81/195249181.db2.gz IJFSTQBOBXKVLR-UHFFFAOYSA-N 0 1 457.162 5.019 10 0 JKAEMN COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1 ZINC000000598510 553711330 /nfs/dbraw/zinc/71/13/30/553711330.db2.gz QXLNAYIFEMXTDZ-UHFFFAOYSA-N 0 1 497.599 5.033 10 0 JKAEMN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(Cc2cccn2-c2ccc(Cl)cn2)C1 ZINC000019837248 555507139 /nfs/dbraw/zinc/50/71/39/555507139.db2.gz DWHHODKBASFVLG-UGKGYDQZSA-N 0 1 484.069 5.275 10 0 JKAEMN COc1ccccc1CNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013720462 555596230 /nfs/dbraw/zinc/59/62/30/555596230.db2.gz IAFIXAWZIOKMEW-UHFFFAOYSA-N 0 1 466.792 6.533 10 0 JKAEMN Cc1[nH]c2c(cccc2C(=O)N2CCC(Oc3cccc(CN(C)Cc4ccoc4)c3)CC2)c1C ZINC000011970638 555873631 /nfs/dbraw/zinc/87/36/31/555873631.db2.gz BXALPAONKILUBN-UHFFFAOYSA-N 0 1 471.601 5.693 10 0 JKAEMN Cc1nc(-c2cccs2)cc([C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n1 ZINC000015672484 555929528 /nfs/dbraw/zinc/92/95/28/555929528.db2.gz DUWLEYIEXGVTPB-WWNPGLIZSA-N 0 1 476.646 6.063 10 0 JKAEMN Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)C)cc2)n1 ZINC000015672484 555929534 /nfs/dbraw/zinc/92/95/34/555929534.db2.gz DUWLEYIEXGVTPB-WWNPGLIZSA-N 0 1 476.646 6.063 10 0 JKAEMN FC(F)(F)c1cccc(-c2cncnc2C2CCN(Cc3ccc4nsnc4c3)CC2)c1 ZINC000019759971 556366395 /nfs/dbraw/zinc/36/63/95/556366395.db2.gz MZDYCMKZEJKRFQ-UHFFFAOYSA-N 0 1 455.509 5.547 10 0 JKAEMN COc1cccc(N(C(=O)c2cccc(Cl)c2)C2CCN(Cc3cc(OC)cc(OC)c3)CC2)c1 ZINC000037560088 569795554 /nfs/dbraw/zinc/79/55/54/569795554.db2.gz GAZOZBWXGTXJSJ-UHFFFAOYSA-N 0 1 495.019 5.677 10 0 JKAEMN COc1cccc(C2=NN3[C@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)c1 ZINC000245255501 570059978 /nfs/dbraw/zinc/05/99/78/570059978.db2.gz IYYHISJRIGYMRE-URLMMPGGSA-N 0 1 479.624 6.108 10 0 JKAEMN CCOc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874731 195235630 /nfs/dbraw/zinc/23/56/30/195235630.db2.gz PPGQXEGFLCVPFT-UHFFFAOYSA-N 0 1 484.390 5.754 10 0 JKAEMN COC(=O)c1sc2nc(CN(C)[C@H](C)c3cccs3)ccc2c1NC(=O)COc1ccccc1 ZINC000014993987 522431514 /nfs/dbraw/zinc/43/15/14/522431514.db2.gz GHPTVLGNPSYOPD-MRXNPFEDSA-N 0 1 495.626 5.355 10 0 JKAEMN CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000014953673 523950332 /nfs/dbraw/zinc/95/03/32/523950332.db2.gz CBYLJIORBRKAMS-LJAQVGFWSA-N 0 1 497.618 5.002 10 0 JKAEMN COc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC(C)C)c2ccccc12 ZINC000014993765 524042507 /nfs/dbraw/zinc/04/25/07/524042507.db2.gz TXPQCJCECQQSDC-QPPBQGQZSA-N 0 1 452.595 5.247 10 0 JKAEMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)N[C@@H]2CCCc3ccccc32)C1 ZINC000020240841 526731266 /nfs/dbraw/zinc/73/12/66/526731266.db2.gz OCJGIZBLPLASSZ-ZJSXRUAMSA-N 0 1 464.009 5.709 10 0 JKAEMN Cc1oc(-c2cccc(C)c2)nc1CN1CCC[C@H](C(=O)NCCc2ccc(Cl)cc2)C1 ZINC000008597897 526733042 /nfs/dbraw/zinc/73/30/42/526733042.db2.gz DNBSWMXOBBPNKG-QFIPXVFZSA-N 0 1 451.998 5.183 10 0 JKAEMN CCN1CCN(c2cc(C)c3cc(NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)ccc3n2)CC1 ZINC000013581282 555519503 /nfs/dbraw/zinc/51/95/03/555519503.db2.gz WACZZEOIDRYYDD-KRWDZBQOSA-N 0 1 487.431 5.398 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000013720377 555595936 /nfs/dbraw/zinc/59/59/36/555595936.db2.gz XUNRLKMTVZWEMX-UHFFFAOYSA-N 0 1 490.825 6.379 10 0 JKAEMN CCOc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccc(Cl)cc1Cl ZINC000013730076 555603131 /nfs/dbraw/zinc/60/31/31/555603131.db2.gz SRXSDVAQLMXWTI-UHFFFAOYSA-N 0 1 460.357 5.990 10 0 JKAEMN COc1ccc(CNCc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730754 555603474 /nfs/dbraw/zinc/60/34/74/555603474.db2.gz NILBVFVWFFAFFT-UHFFFAOYSA-N 0 1 451.158 5.770 10 0 JKAEMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1 ZINC000020240843 555736153 /nfs/dbraw/zinc/73/61/53/555736153.db2.gz OCJGIZBLPLASSZ-XUZZJYLKSA-N 0 1 464.009 5.709 10 0 JKAEMN COc1ccc2ccccc2c1CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)NC(C)C ZINC000012037371 555890338 /nfs/dbraw/zinc/89/03/38/555890338.db2.gz PINFYGHWJWLIDB-QPPBQGQZSA-N 0 1 452.595 5.247 10 0 JKAEMN COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(=O)c-3c2O)c1CC=C(C)C ZINC000000899895 560179462 /nfs/dbraw/zinc/17/94/62/560179462.db2.gz FZVQFYVMVHEMPU-UHFFFAOYSA-N 0 1 451.519 5.185 10 0 in-vitro JKAEMN C[C@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@H]2CC[N@H+](CCC3(C(=O)[O-])CCCCC3)C[C@H]12 ZINC000034074273 563111974 /nfs/dbraw/zinc/11/19/74/563111974.db2.gz WAOZNBXSEVIAGX-MBOZVWFJSA-N 0 1 462.556 6.210 10 0 investigational JKAEMN CC(=O)c1c(C)c2nc(C)oc2c(OCC[C@@H](C)c2ccc(F)cc2)c1OCCN1CCCCC1 ZINC000068151497 569691144 /nfs/dbraw/zinc/69/11/44/569691144.db2.gz UWCBLIUMWMRVDT-GOSISDBHSA-N 0 1 482.596 6.224 10 0 JKAEMN CCOc1ccc(OC[C@@H](CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)OC)cc1 ZINC000072181689 569699847 /nfs/dbraw/zinc/69/98/47/569699847.db2.gz XUSHRWKGYJCOBK-XMMPIXPASA-N 0 1 472.029 5.126 10 0 JKAEMN COc1ccccc1Nc1c2cc(NC(=O)Cn3c4ccccc4oc3=O)ccc2nc2c1CCCC2 ZINC000101193504 569786852 /nfs/dbraw/zinc/78/68/52/569786852.db2.gz DAIWSSWXQYPNEF-UHFFFAOYSA-N 0 1 494.551 5.412 10 0 JKAEMN Cc1ccc(C(=O)N2CCc3ccccc3C2)c(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000037554295 569794562 /nfs/dbraw/zinc/79/45/62/569794562.db2.gz OIMTUUIKXJOFCJ-UHFFFAOYSA-N 0 1 493.573 5.987 10 0 JKAEMN COc1ccc(-c2nc(CN3CCC[C@@H](C(=O)N[C@H]4CCCc5ccccc54)C3)c(C)o2)cc1 ZINC000245257681 570060722 /nfs/dbraw/zinc/06/07/22/570060722.db2.gz CNZVSPTYQYSMFQ-RDGATRHJSA-N 0 1 459.590 5.064 10 0 JKAEMN COc1cc(CNCc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873823 195235488 /nfs/dbraw/zinc/23/54/88/195235488.db2.gz INECJAISXMLDCR-UHFFFAOYSA-N 0 1 460.799 6.288 10 0 JKAEMN CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874747 195235710 /nfs/dbraw/zinc/23/57/10/195235710.db2.gz RCVGWMILNCLDFD-UHFFFAOYSA-N 0 1 458.371 6.164 10 0 JKAEMN COc1cc(CNCc2ccncc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876361 195235976 /nfs/dbraw/zinc/23/59/76/195235976.db2.gz INLPRAMAAKJJQW-UHFFFAOYSA-N 0 1 482.205 6.028 10 0 JKAEMN CCCOc1c(Br)cc(Br)cc1CNCc1ccc2c(c1)OCO2 ZINC000020929736 195250828 /nfs/dbraw/zinc/25/08/28/195250828.db2.gz BZWRYDIVYHJSLU-UHFFFAOYSA-N 0 1 457.162 5.019 10 0 JKAEMN COc1ccc(CN2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)c(OC)c1OC ZINC000012246468 524025625 /nfs/dbraw/zinc/02/56/25/524025625.db2.gz UPCHUFNNFPNBEK-UHFFFAOYSA-N 0 1 463.500 5.226 10 0 JKAEMN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cccc(F)c5)CC4)ccc3o2)cc1 ZINC000014995475 524628346 /nfs/dbraw/zinc/62/83/46/524628346.db2.gz ZPMMLAHUYKRDKI-UHFFFAOYSA-N 0 1 474.532 5.316 10 0 JKAEMN Cc1cccc(OCc2nc(CN(CCN3CCCCC3)C(=O)c3ccc(F)cc3)cs2)c1C ZINC000036116596 524768142 /nfs/dbraw/zinc/76/81/42/524768142.db2.gz LDKCMOXTWPPZQY-UHFFFAOYSA-N 0 1 481.637 5.606 10 0 JKAEMN Cc1[nH]c2ccc(C(=O)N3CCC(Oc4cccc(CN(C)Cc5cccs5)c4)CC3)cc2c1C ZINC000014961882 525422806 /nfs/dbraw/zinc/42/28/06/525422806.db2.gz OWNHAOSDSBNBAV-UHFFFAOYSA-N 0 1 487.669 6.162 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCc1ccccc1 ZINC000013720365 555595964 /nfs/dbraw/zinc/59/59/64/555595964.db2.gz OMRZJSIJWFTJDC-UHFFFAOYSA-N 0 1 456.380 5.725 10 0 JKAEMN COc1ccccc1CNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000013720279 555595976 /nfs/dbraw/zinc/59/59/76/555595976.db2.gz PBBHRIZCEDKLAF-UHFFFAOYSA-N 0 1 476.798 5.989 10 0 JKAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCc1ccc(C)cc1 ZINC000013720740 555596211 /nfs/dbraw/zinc/59/62/11/555596211.db2.gz WEWCWDPRYGZLSK-UHFFFAOYSA-N 0 1 470.407 6.034 10 0 JKAEMN COc1ccccc1CNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000013720423 555596300 /nfs/dbraw/zinc/59/63/00/555596300.db2.gz QKXPOILKOXBWOF-UHFFFAOYSA-N 0 1 460.343 5.474 10 0 JKAEMN COc1cc(Br)cc(CNCc2ccc3c(c2)OCO3)c1OCc1ccccc1 ZINC000010474959 555718864 /nfs/dbraw/zinc/71/88/64/555718864.db2.gz OUJCFTDAYGKWQI-UHFFFAOYSA-N 0 1 456.336 5.055 10 0 JKAEMN O=C(c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1)N1CCc2ccccc2C1 ZINC000015001724 555846454 /nfs/dbraw/zinc/84/64/54/555846454.db2.gz HXVYTXARPIYZNR-UHFFFAOYSA-N 0 1 484.571 5.254 10 0 JKAEMN C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc(O)cc(=O)c-2c(O)c1C ZINC000001532465 560181881 /nfs/dbraw/zinc/18/18/81/560181881.db2.gz BPELVOOPJCBAGM-GEJNJBTGSA-N 0 1 470.606 5.826 10 0 in-vitro JKAEMN CC(C)(C)c1ccc([C@H](O)CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000031597122 563108424 /nfs/dbraw/zinc/10/84/24/563108424.db2.gz DWUQCHRDSFIOAG-GDLZYMKVSA-N 0 1 492.654 6.483 10 0 in-man JKAEMN CCC(=O)C(CCCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)CC ZINC000032138827 563109581 /nfs/dbraw/zinc/10/95/81/563109581.db2.gz XCUDXEOQKISERQ-UHFFFAOYSA-N 0 1 476.655 7.857 10 0 JKAEMN COc1ccc(CN2CCC(N(C(=O)c3ccco3)c3ccc(C)c(F)c3)CC2)c(OC)c1 ZINC000034682710 569644067 /nfs/dbraw/zinc/64/40/67/569644067.db2.gz WHYOLRXRWBFTPP-UHFFFAOYSA-N 0 1 452.526 5.056 10 0 JKAEMN O=C(c1cccs1)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2C(F)(F)F)CC1 ZINC000034683528 569644447 /nfs/dbraw/zinc/64/44/47/569644447.db2.gz YVFVWZJYJUOIIN-UHFFFAOYSA-N 0 1 462.512 6.217 10 0 JKAEMN Cc1nn(-c2ccc(F)cc2)c(Oc2ccc(F)cc2)c1CN(C[C@H](O)COC(C)C)C(C)C ZINC000036346697 569770694 /nfs/dbraw/zinc/77/06/94/569770694.db2.gz GWBJUIOHINMCEM-QHCPKHFHSA-N 0 1 473.564 5.248 10 0 JKAEMN O=C(CN1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1)c1ccccc1 ZINC000146023897 569867804 /nfs/dbraw/zinc/86/78/04/569867804.db2.gz JILUSNRNKUIVFE-RPBOFIJWSA-N 0 1 473.979 6.325 10 0 JKAEMN COc1cccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN([C@H]3CCCc4ccccc43)CC2)c1 ZINC000245255502 570059991 /nfs/dbraw/zinc/05/99/91/570059991.db2.gz IYYHISJRIGYMRE-VMPREFPWSA-N 0 1 479.624 6.108 10 0 JKAEMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000252004534 570079637 /nfs/dbraw/zinc/07/96/37/570079637.db2.gz OCJGIZBLPLASSZ-URXFXBBRSA-N 0 1 464.009 5.709 10 0 JKAEMN Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000252004531 570079651 /nfs/dbraw/zinc/07/96/51/570079651.db2.gz OCJGIZBLPLASSZ-QPPBQGQZSA-N 0 1 464.009 5.709 10 0 JKAEMN