smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NCc3cccnc3)c3nc(-c4ccsc4)sc3C[C@H]12 ZINC000003841634 194363549 /nfs/dbraw/zinc/36/35/49/194363549.db2.gz SHXZPPWYYBXRAA-NWVKHJTRSA-N 0 0 497.686 4.389 10 0 biogenic JIAERN COc1ccc(-n2c3nnc(SCC(=O)N[C@@H](C)CCCC(C)C)n3c3ccccc3c2=O)cc1 ZINC000012632715 195064745 /nfs/dbraw/zinc/06/47/45/195064745.db2.gz SQCBTWJGJPTWDR-SFHVURJKSA-N 0 0 493.633 4.465 10 0 JIAERN COc1c(Br)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Br ZINC000020927398 195249587 /nfs/dbraw/zinc/24/95/87/195249587.db2.gz DTDOWAXMFNOJHE-QGZVFWFLSA-N 0 0 482.172 4.487 10 0 JIAERN CC(=O)N1c2ccc(S(=O)(=O)N3CCC4(CC3)Nc3cc(C)ccc3-n3cccc34)cc2C[C@@H]1C ZINC000021152557 195283505 /nfs/dbraw/zinc/28/35/05/195283505.db2.gz NIADZNHBESEYAY-IBGZPJMESA-N 0 0 490.629 4.189 10 0 JIAERN Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)c(C)c1 ZINC000057493180 195348007 /nfs/dbraw/zinc/34/80/07/195348007.db2.gz QJFYMGIXDRHMOX-UHFFFAOYSA-N 0 0 457.914 4.262 10 0 JIAERN CC(C)CN(CC(=O)N1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)c1cccc2ccccc21 ZINC000016613256 519709679 /nfs/dbraw/zinc/70/96/79/519709679.db2.gz DLRMLIBOFRVAEX-UHFFFAOYSA-N 0 0 463.965 4.424 10 0 JIAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc12 ZINC000036186173 519718961 /nfs/dbraw/zinc/71/89/61/519718961.db2.gz YCEWROINMXOJJO-XJKCOSOUSA-N 0 0 472.636 4.264 10 0 JIAERN CCCCCCOc1ccc(-c2nc3s/c(=C/c4cccc(OC(C)=O)c4)c(=O)n3n2)cc1 ZINC000033415250 520102138 /nfs/dbraw/zinc/10/21/38/520102138.db2.gz GWJQCEDKVSEQOX-CJLVFECKSA-N 0 0 463.559 4.250 10 0 JIAERN CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OC ZINC000034106819 520103914 /nfs/dbraw/zinc/10/39/14/520103914.db2.gz SOLGMKWREFHKHB-JWGURIENSA-N 0 0 465.575 4.342 10 0 JIAERN CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(-c4ccc(Br)cc4)nnn3c2c1 ZINC000033249253 520222771 /nfs/dbraw/zinc/22/27/71/520222771.db2.gz SXHWPWFSMKPNTN-UHFFFAOYSA-N 0 0 454.328 4.333 10 0 JIAERN CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1nc3ncccn3n1)C2 ZINC000014997753 520614048 /nfs/dbraw/zinc/61/40/48/520614048.db2.gz VOJIWROJZKSEMU-UHFFFAOYSA-N 0 0 471.542 4.440 10 0 JIAERN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(F)cc3)sc2=N1 ZINC000002899843 520809435 /nfs/dbraw/zinc/80/94/35/520809435.db2.gz WMTDJYSXCDFVBE-FVIVVMBBSA-N 0 0 469.541 4.013 10 0 JIAERN CCCCc1ccc(C(=O)N2CCN(C(=O)Cc3noc(-c4ccccc4C)n3)C[C@@H]2C)cc1 ZINC000016612007 521270119 /nfs/dbraw/zinc/27/01/19/521270119.db2.gz ADPJJEMQSUKAJO-FQEVSTJZSA-N 0 0 460.578 4.303 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@@H](C)CC(F)(F)F)cnc2n1C ZINC000014747129 521769781 /nfs/dbraw/zinc/76/97/81/521769781.db2.gz DLSCZYSEMNDNBQ-LBPRGKRZSA-N 0 0 464.444 4.374 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CSC)cnc2n1C[C@H]1CCCO1 ZINC000014744593 521769816 /nfs/dbraw/zinc/76/98/16/521769816.db2.gz AVWADXYNQQCACK-QFBILLFUSA-N 0 0 482.606 4.418 10 0 JIAERN COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 ZINC000012197122 521894819 /nfs/dbraw/zinc/89/48/19/521894819.db2.gz ZHVPCDGXXWLURD-UHFFFAOYSA-N 0 0 463.559 4.297 10 0 JIAERN COCC(=O)Nc1cc2ncn(Cc3ccc(F)cc3)c2c(C(=O)N2CCc3ccccc3C2)c1 ZINC000012242554 522782270 /nfs/dbraw/zinc/78/22/70/522782270.db2.gz DHEURDINRUSQNW-UHFFFAOYSA-N 0 0 472.520 4.007 10 0 JIAERN COc1ccc(-c2cc3nc(C)cc(N4CCC(C(=O)NCc5ccccc5)CC4)n3n2)cc1 ZINC000033274963 523124051 /nfs/dbraw/zinc/12/40/51/523124051.db2.gz POLDRGGKMROTIM-UHFFFAOYSA-N 0 0 455.562 4.246 10 0 JIAERN COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2nc4ccccc4s2)C3)cc1 ZINC000014732095 523987548 /nfs/dbraw/zinc/98/75/48/523987548.db2.gz VAEVXKNKUJZHDJ-UHFFFAOYSA-N 0 0 475.618 4.004 10 0 JIAERN Cc1ccc(C)c(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCc2ccccc2)C(=O)CO3)c1 ZINC000037512508 524168286 /nfs/dbraw/zinc/16/82/86/524168286.db2.gz UTPBAWLEIJQLOF-UHFFFAOYSA-N 0 0 486.568 4.387 10 0 JIAERN Cc1cccc(C(=O)Nc2cnc(N3CCC(CC[NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000064978910 524223681 /nfs/dbraw/zinc/22/36/81/524223681.db2.gz RKOLVDNMTISMDW-UHFFFAOYSA-N 0 0 450.583 4.433 10 0 JIAERN COc1ccccc1CCNc1ncnc2sc(C(=O)N(C)C[C@H](O)c3ccccc3)c(C)c21 ZINC000014991785 524424276 /nfs/dbraw/zinc/42/42/76/524424276.db2.gz ZSMWAJAIIGBGGQ-FQEVSTJZSA-N 0 0 476.602 4.469 10 0 JIAERN COc1ccc(NC(=O)CSc2nnc3n2c2cc(Cl)ccc2c(=O)n3CC(C)C)cc1 ZINC000033255127 524515135 /nfs/dbraw/zinc/51/51/35/524515135.db2.gz TYJRGQWAWXVWRC-UHFFFAOYSA-N 0 0 471.970 4.093 10 0 JIAERN C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CCN(Cc5ccc(F)cc5F)CC4)ccc3o2)C[C@H](C)O1 ZINC000012332907 524857688 /nfs/dbraw/zinc/85/76/88/524857688.db2.gz WIDUXYUAZGPVQB-HDICACEKSA-N 0 0 484.543 4.444 10 0 JIAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3CC(C)C)c(Cl)c1 ZINC000033254960 525086275 /nfs/dbraw/zinc/08/62/75/525086275.db2.gz YRLMFNACWPQCDN-UHFFFAOYSA-N 0 0 455.971 4.393 10 0 JIAERN Cc1ccccc1CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC1CCCC1 ZINC000033292077 525187942 /nfs/dbraw/zinc/18/79/42/525187942.db2.gz SMPQJTCMNFHZBX-UHFFFAOYSA-N 0 0 461.591 4.094 10 0 JIAERN C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000020504522 525980987 /nfs/dbraw/zinc/98/09/87/525980987.db2.gz BQCYYGLGCFKTRR-UTGMFCSKSA-N 0 0 467.679 4.273 10 0 JIAERN Cc1nnc2n1c1cc(C(=O)NCc3ccc(Cl)cc3)ccc1c(=O)n2-c1ccc(F)cc1 ZINC000021730952 526423061 /nfs/dbraw/zinc/42/30/61/526423061.db2.gz ADZUDABZENEDKW-UHFFFAOYSA-N 0 0 461.884 4.064 10 0 JIAERN Cc1nc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)[C@H]2CCCCNC2=O)cs1 ZINC000012328059 526636646 /nfs/dbraw/zinc/63/66/46/526636646.db2.gz BYBGSFZWXDOBLA-QFIPXVFZSA-N 0 0 469.632 4.446 10 0 JIAERN O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 ZINC000014881915 526700258 /nfs/dbraw/zinc/70/02/58/526700258.db2.gz PHMQSVPVVHBQLF-MUUNZHRXSA-N 0 0 487.600 4.319 10 0 JIAERN O=C(Cc1ccc2c(c1)OCO2)N1CCC(n2c(Cc3ccc(F)cc3)nc3cccnc32)CC1 ZINC000012248068 527252183 /nfs/dbraw/zinc/25/21/83/527252183.db2.gz LMNUJRWTDRNVLE-UHFFFAOYSA-N 0 0 472.520 4.296 10 0 JIAERN O=C(Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NC2CC2)c1)c1cccs1 ZINC000036217995 527371896 /nfs/dbraw/zinc/37/18/96/527371896.db2.gz JAIWDYXBZRKPEW-VXKWHMMOSA-N 0 0 479.533 4.480 10 0 JIAERN O=C(NC1CCCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O ZINC000012217673 527520027 /nfs/dbraw/zinc/52/00/27/527520027.db2.gz CJVKZSIGEVVSSR-UHFFFAOYSA-N 0 0 497.039 4.252 10 0 JIAERN COc1ccc(-c2cc(C3CCN(c4nc(N)c5cc(OC)c(OC)cc5n4)CC3)[nH]n2)cc1OC ZINC000000622006 553711537 /nfs/dbraw/zinc/71/15/37/553711537.db2.gz WUIAKYXYWHADMQ-UHFFFAOYSA-N 0 0 490.564 4.021 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)Nc1cccc(Cl)c1 ZINC000009831426 555533697 /nfs/dbraw/zinc/53/36/97/555533697.db2.gz AYMLITYKPSEMBD-UHFFFAOYSA-N 0 0 475.911 4.456 10 0 JIAERN O=C(CSc1nc2ccccc2s1)Nc1nonc1NC(=O)c1ccc(Br)cc1 ZINC000020534053 555805794 /nfs/dbraw/zinc/80/57/94/555805794.db2.gz GVJCJUGUWGZSNG-UHFFFAOYSA-N 0 0 490.364 4.425 10 0 JIAERN CCCCc1cc(C(=O)OC)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1F ZINC000001539013 562920808 /nfs/dbraw/zinc/92/08/08/562920808.db2.gz LYVGOAYMIAQLHI-UHFFFAOYSA-N 0 0 461.497 4.012 10 0 in-man JIAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(C)c3C)c21 ZINC000008591806 562943010 /nfs/dbraw/zinc/94/30/10/562943010.db2.gz GNVBLJMGFATSBK-UHFFFAOYSA-N 0 0 493.423 4.168 10 0 JIAERN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1sc2ccccc2c1Cl ZINC000008778419 562954842 /nfs/dbraw/zinc/95/48/42/562954842.db2.gz TUQZMCANGASMFC-FDMDGMSGSA-N 0 0 478.039 4.399 10 0 JIAERN O=C(NCCO)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 ZINC000013980696 563005196 /nfs/dbraw/zinc/00/51/96/563005196.db2.gz GBJZUIXTVHKQFX-PGMHBOJBSA-N 0 0 481.346 4.121 10 0 JIAERN C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000034829880 569663429 /nfs/dbraw/zinc/66/34/29/569663429.db2.gz REDXORNBBOLIRQ-OSPHWJPCSA-N 0 0 483.634 4.269 10 0 JIAERN COc1ccc(N2C(=O)CSC23CCN(C(=O)c2ccccc2Br)CC3)cc1 ZINC000034924519 569673072 /nfs/dbraw/zinc/67/30/72/569673072.db2.gz LJGNSUWZOBKJJQ-UHFFFAOYSA-N 0 0 461.381 4.170 10 0 JIAERN CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)OC(C)(C)C ZINC000065734918 569676387 /nfs/dbraw/zinc/67/63/87/569676387.db2.gz GJJVBOSWZGYOFA-AQTBWJFISA-N 0 0 470.545 4.250 10 0 in-vitro JIAERN COc1ccc2c(c1)nc([S@](=O)Cc1ncc(C)c(OC)c1C)n2Cc1ncc(C)c(OC)c1C ZINC000077302286 569705699 /nfs/dbraw/zinc/70/56/99/569705699.db2.gz GJPZYHZOTROFEH-DHUJRADRSA-N 0 0 494.617 4.442 10 0 in-vitro JIAERN COCc1nc2c(cnn2-c2ccccc2Cl)c(NC2CCC(NC(=O)C(C)C)CC2)n1 ZINC000036003060 569746458 /nfs/dbraw/zinc/74/64/58/569746458.db2.gz HXUOPRSNEVDNOV-UHFFFAOYSA-N 0 0 456.978 4.111 10 0 JIAERN Cc1cc2c(cc(C(=O)NCCN3CCOCC3)n2Cc2ccc(C(F)(F)F)cc2)s1 ZINC000037526480 569793677 /nfs/dbraw/zinc/79/36/77/569793677.db2.gz KJLQVGXAAQNXDJ-UHFFFAOYSA-N 0 0 451.514 4.140 10 0 JIAERN CCc1ccc(N2C(=O)[C@@H]3C=C[C@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]5C=C[C@@H](C2=O)[C@@H]3[C@H]45)cc1 ZINC000252006451 570079639 /nfs/dbraw/zinc/07/96/39/570079639.db2.gz OZPTVKRYCQVKBN-JMLBKQIVSA-N 0 0 480.564 4.095 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)n2c2ccccc2c1=O ZINC000003375368 194307227 /nfs/dbraw/zinc/30/72/27/194307227.db2.gz IYNQMEOYNIBVDR-GOSISDBHSA-N 0 0 479.606 4.027 10 0 JIAERN COc1ccc([C@H]2[C@H](C(=O)N(C)C3CCCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630470 194344059 /nfs/dbraw/zinc/34/40/59/194344059.db2.gz WLFOUHADHPMJCK-RPBOFIJWSA-N 0 0 466.578 4.414 10 0 JIAERN CCOc1ccc(N(CC)S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004759556 194395326 /nfs/dbraw/zinc/39/53/26/194395326.db2.gz NFAMXFBFXLXUGK-AWEZNQCLSA-N 0 0 481.412 4.361 10 0 JIAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3)c21 ZINC000008591802 194460778 /nfs/dbraw/zinc/46/07/78/194460778.db2.gz SGSFAZMYWOKJOY-UHFFFAOYSA-N 0 0 499.814 4.204 10 0 JIAERN CC(=O)N1c2ccc(S(=O)(=O)N3CCC4(CC3)Nc3cc(C)ccc3-n3cccc34)cc2C[C@H]1C ZINC000021152554 195283596 /nfs/dbraw/zinc/28/35/96/195283596.db2.gz NIADZNHBESEYAY-LJQANCHMSA-N 0 0 490.629 4.189 10 0 JIAERN O=C(Cn1c2c(-c3cccc(F)c3)sc(=S)n2c2ccccc2c1=O)NC[C@@H]1CCCO1 ZINC000021353600 195297036 /nfs/dbraw/zinc/29/70/36/195297036.db2.gz BXXKVLUULJXRGR-INIZCTEOSA-N 0 0 469.563 4.146 10 0 JIAERN CC(C)Cc1nn(-c2ccccc2)cc1/C=C1/SC(=N)N(c2nonc2-n2cccc2)C1=O ZINC000096438999 130080318 /nfs/dbraw/zinc/08/03/18/130080318.db2.gz JFXAINSPCLMART-OXSVKWCJSA-N 0 0 459.535 4.300 10 0 JIAERN CCCNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)Cc4ccccc4F)ccc3n2C)cc1 ZINC000033277045 519898077 /nfs/dbraw/zinc/89/80/77/519898077.db2.gz SLSBDCJIDWKHCQ-UHFFFAOYSA-N 0 0 480.565 4.461 10 0 JIAERN CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1 ZINC000014882445 519944626 /nfs/dbraw/zinc/94/46/26/519944626.db2.gz BFDVRMQOBGLHAB-UHFFFAOYSA-N 0 0 487.478 4.188 10 0 JIAERN CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000033335224 520647495 /nfs/dbraw/zinc/64/74/95/520647495.db2.gz IVDCDZXEYCBTRW-MFKUBSTISA-N 0 0 499.592 4.490 10 0 JIAERN CCN(CC)c1ccc(C(=O)Nn2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1 ZINC000004734139 520889234 /nfs/dbraw/zinc/88/92/34/520889234.db2.gz COSREFFZDDROLR-UHFFFAOYSA-N 0 0 498.539 4.213 10 0 JIAERN CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000033254032 521208942 /nfs/dbraw/zinc/20/89/42/521208942.db2.gz MUJJBTLIRPSTFG-UHFFFAOYSA-N 0 0 487.622 4.039 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccncc3)cnc2n1CCc1ccccc1 ZINC000014744991 521768427 /nfs/dbraw/zinc/76/84/27/521768427.db2.gz OLPCTTYHFFHAKT-HSZRJFAPSA-N 0 0 499.571 4.190 10 0 JIAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)C4CCOCC4)c(C)o3)cc2)s1 ZINC000014881280 522966355 /nfs/dbraw/zinc/96/63/55/522966355.db2.gz ABQOWTHDBSPSFU-UHFFFAOYSA-N 0 0 469.563 4.153 10 0 JIAERN COCCN(Cc1c(-c2ccccc2)noc1N1CCSCC1)C(=O)c1ccccc1C ZINC000036249579 523738259 /nfs/dbraw/zinc/73/82/59/523738259.db2.gz YZPPPDQTOGWRQX-UHFFFAOYSA-N 0 0 451.592 4.492 10 0 JIAERN COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)C2CC2)cc1 ZINC000016489648 525009485 /nfs/dbraw/zinc/00/94/85/525009485.db2.gz KZPBJQIHKSXRNL-VWLOTQADSA-N 0 0 482.627 4.084 10 0 JIAERN CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)Cc2c(C)noc2C)CC1 ZINC000014976930 525367561 /nfs/dbraw/zinc/36/75/61/525367561.db2.gz GUCAZHIQWQCPDG-QHCPKHFHSA-N 0 0 475.630 4.034 10 0 JIAERN COc1ccc([C@H]2C[C@H](C(=O)NCc3ccccc3F)CN(C(=O)C3CCCC3)C2)cc1OC ZINC000034710047 525426479 /nfs/dbraw/zinc/42/64/79/525426479.db2.gz BDCYTXOYWDVHRY-VXKWHMMOSA-N 0 0 468.569 4.282 10 0 JIAERN COc1ccc([C@H]2[C@H](C(=O)Nc3ccc4c(c3)OCCO4)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004799923 525437281 /nfs/dbraw/zinc/43/72/81/525437281.db2.gz DRLFYTGDMZBQDT-GJZUVCINSA-N 0 0 474.513 4.208 10 0 JIAERN O=C(c1cccc(F)c1)N1CCSC12CCN(S(=O)(=O)c1cccc3ccccc31)CC2 ZINC000016486185 526764198 /nfs/dbraw/zinc/76/41/98/526764198.db2.gz CSJAPAULJONRHT-UHFFFAOYSA-N 0 0 470.591 4.349 10 0 JIAERN Cn1nc2nc(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)nc(-c3ccccc3F)c2c1N ZINC000037360234 527562203 /nfs/dbraw/zinc/56/22/03/527562203.db2.gz ADAMMPVBPCZXBS-UHFFFAOYSA-N 0 0 472.355 4.385 10 0 JIAERN FC(F)(F)c1ccc(Cl)c(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1 ZINC000020479303 527683113 /nfs/dbraw/zinc/68/31/13/527683113.db2.gz PYNBGXGLTDXWCF-UHFFFAOYSA-N 0 0 458.937 4.285 10 0 JIAERN Cc1nn(C)c2nc(O[C@H](C)C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)c12 ZINC000045992162 527684677 /nfs/dbraw/zinc/68/46/77/527684677.db2.gz WLPZYUWRZOCXFL-HXUWFJFHSA-N 0 0 455.562 4.060 10 0 JIAERN Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(C)n1CCc1ccc(F)cc1 ZINC000002651420 554267551 /nfs/dbraw/zinc/26/75/51/554267551.db2.gz VQKJZKAAZOLANZ-HHHXNRCGSA-N 0 0 459.521 4.063 10 0 JIAERN Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)[C@@H]2CCOC(C)(C)C2)C3)ccc1F ZINC000014531202 555818316 /nfs/dbraw/zinc/81/83/16/555818316.db2.gz DJCJXQLZJFKOIB-JOCHJYFZSA-N 0 0 489.591 4.496 10 0 JIAERN COc1cc(N2C(=O)CS[C@@]23c2ccccc2N(Cc2ccccc2F)C3=O)cc(OC)c1OC ZINC000020573821 555825612 /nfs/dbraw/zinc/82/56/12/555825612.db2.gz CLVXDDJQHUTOTR-AREMUKBSSA-N 0 0 494.544 4.331 10 0 JIAERN Cc1ccc(NC(=O)C(=O)Nc2cccc(NC(=O)C(=O)Nc3ccc(C)cc3C)c2)c(C)c1 ZINC000015014226 555855489 /nfs/dbraw/zinc/85/54/89/555855489.db2.gz KAQFTZWOKROLOL-UHFFFAOYSA-N 0 0 458.518 4.075 10 0 JIAERN COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)N2CC[C@H](c3ccccc3F)C2)c1 ZINC000011909824 555857040 /nfs/dbraw/zinc/85/70/40/555857040.db2.gz XBPDKDNRSZDEAN-KRWDZBQOSA-N 0 0 464.541 4.195 10 0 JIAERN Cc1nnc(-c2nn(-c3ccc(C(=O)NCCCOC(C)C)cc3)c3c2COc2ccccc2-3)o1 ZINC000025152708 556193750 /nfs/dbraw/zinc/19/37/50/556193750.db2.gz PQNWUMRGWWDVEP-UHFFFAOYSA-N 0 0 473.533 4.335 10 0 JIAERN COc1ccc(-c2c(C)c(-c3nnc(C)o3)nn2-c2ccc(C(=O)N3CCSCC3)cc2)cc1 ZINC000025154073 556194869 /nfs/dbraw/zinc/19/48/69/556194869.db2.gz BMOSLJPQKRNKFJ-UHFFFAOYSA-N 0 0 475.574 4.404 10 0 JIAERN COc1cc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc(Br)c1OC ZINC000033891530 563111223 /nfs/dbraw/zinc/11/12/23/563111223.db2.gz IHILVVZRHFLSFF-UHFFFAOYSA-N 0 0 454.328 4.324 10 0 JIAERN Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000034900564 569670003 /nfs/dbraw/zinc/67/00/03/569670003.db2.gz MDFBPHSKUVMBAP-AGILITTLSA-N 0 0 482.024 4.358 10 0 JIAERN C[C@H]1C[C@H](O)n2c(=O)c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3nc2N1 ZINC000065748995 569676737 /nfs/dbraw/zinc/67/67/37/569676737.db2.gz SNGCXWAFWUKDGW-CVDCTZTESA-N 0 0 463.541 4.058 10 0 in-vitro JIAERN CC[C@H](C)[C@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724534 569708562 /nfs/dbraw/zinc/70/85/62/569708562.db2.gz CXQZWOBXHCOJCT-LIRRHRJNSA-N 0 0 469.567 4.397 10 0 JIAERN COCCN(CCC(=O)Nc1ccc(F)cc1)C(=O)c1csc(Nc2cccc(C)c2)n1 ZINC000037426719 569789223 /nfs/dbraw/zinc/78/92/23/569789223.db2.gz DBSYPXUEEVPTRJ-UHFFFAOYSA-N 0 0 456.543 4.452 10 0 JIAERN Cc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)N4CCCC4)o2)C(=O)CO3)c1 ZINC000037510930 569791416 /nfs/dbraw/zinc/79/14/16/569791416.db2.gz AEFVUHMRLFYZJZ-UHFFFAOYSA-N 0 0 474.513 4.011 10 0 JIAERN COc1cc(Cn2c(C(=O)NCc3ccc4c(c3)OCO4)cc3sccc32)cc(OC)c1 ZINC000037525467 569793517 /nfs/dbraw/zinc/79/35/17/569793517.db2.gz VVBWQCHTSVDDTM-UHFFFAOYSA-N 0 0 450.516 4.427 10 0 JIAERN Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)c1noc2c1CCCC2 ZINC000299762216 570174665 /nfs/dbraw/zinc/17/46/65/570174665.db2.gz MHKPSJPBAPWDMQ-UHFFFAOYSA-N 0 0 485.544 4.413 10 0 JIAERN CC(C)CCn1c2nnc(CS[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2c2ccccc2c1=O ZINC000003355921 194298242 /nfs/dbraw/zinc/29/82/42/194298242.db2.gz FPBPJAVPYSSAOI-MRXNPFEDSA-N 0 0 474.590 4.321 10 0 JIAERN CCN(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)c1ccccc1 ZINC000003590487 194340238 /nfs/dbraw/zinc/34/02/38/194340238.db2.gz NKVIWRJXQSOFGU-UHFFFAOYSA-N 0 0 455.543 4.179 10 0 JIAERN O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1)c1cccnc1 ZINC000003840464 194362898 /nfs/dbraw/zinc/36/28/98/194362898.db2.gz VTZSMXMANSLPEN-UGKGYDQZSA-N 0 0 494.473 4.123 10 0 JIAERN O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c32)C1 ZINC000009227645 194614624 /nfs/dbraw/zinc/61/46/24/194614624.db2.gz OYHMUOHBBMFGJM-AWEZNQCLSA-N 0 0 452.877 4.327 10 0 JIAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)cc1 ZINC000009831470 194981876 /nfs/dbraw/zinc/98/18/76/194981876.db2.gz IGHQZVLYUSBYPD-UHFFFAOYSA-N 0 0 487.947 4.326 10 0 JIAERN COc1ccc(Br)c(C(=O)Nn2c(=O)c3ccccc3nc2-c2ccc(F)cc2)c1 ZINC000020806307 195228738 /nfs/dbraw/zinc/22/87/38/195228738.db2.gz NCDCVFJWCCFMHL-UHFFFAOYSA-N 0 0 468.282 4.358 10 0 JIAERN CC(=O)OCCS(=O)(=O)c1ccc(N2CCC(c3cc(Cl)c(Cl)cc3C)=N2)cc1 ZINC000033506284 519756220 /nfs/dbraw/zinc/75/62/20/519756220.db2.gz BPENLBNVXIQZEC-UHFFFAOYSA-N 0 0 455.363 4.253 10 0 JIAERN CC(C)c1ccc(OCC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)o2)cc1 ZINC000033290932 519838125 /nfs/dbraw/zinc/83/81/25/519838125.db2.gz MYDNUEFYRNRODD-INIZCTEOSA-N 0 0 454.914 4.384 10 0 JIAERN CCN1C(=O)C[C@](CC(=O)N(C)Cc2nc3c(s2)CCCC3)(c2cccc(C(F)(F)F)c2)C1=O ZINC000014884633 521524578 /nfs/dbraw/zinc/52/45/78/521524578.db2.gz QIWATBMPLCKVLW-HSZRJFAPSA-N 0 0 493.551 4.106 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccc(C)cc3C)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256568 521641957 /nfs/dbraw/zinc/64/19/57/521641957.db2.gz OPRIYEMLRMJVIJ-UHFFFAOYSA-N 0 0 491.617 4.184 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccncc3)cnc2n1CCc1ccccc1 ZINC000014744990 521764858 /nfs/dbraw/zinc/76/48/58/521764858.db2.gz OLPCTTYHFFHAKT-QHCPKHFHSA-N 0 0 499.571 4.190 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccccn3)cnc2n1CCc1ccccc1 ZINC000014742476 521765516 /nfs/dbraw/zinc/76/55/16/521765516.db2.gz VJGYIDQJFMQFJR-QHCPKHFHSA-N 0 0 499.571 4.190 10 0 JIAERN COCCCN(Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C[C@H](O)Cc1ccccc1 ZINC000036205520 523269659 /nfs/dbraw/zinc/26/96/59/523269659.db2.gz SUHFKZDBYSYUDG-OAQYLSRUSA-N 0 0 463.603 4.094 10 0 JIAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ccccc3c1)C2 ZINC000014530542 523613845 /nfs/dbraw/zinc/61/38/45/523613845.db2.gz HETNJXKXOIZXKY-UHFFFAOYSA-N 0 0 493.611 4.217 10 0 JIAERN COCCNC(=O)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2sccc2C)n1 ZINC000036073599 523929924 /nfs/dbraw/zinc/92/99/24/523929924.db2.gz CYXUXHQEAJNAID-UHFFFAOYSA-N 0 0 452.580 4.147 10 0 JIAERN Cc1nnc2n1c1cc(C(=O)NCc3ccc(Cl)cc3)ccc1c(=O)n2-c1cccc(F)c1 ZINC000021730968 526422593 /nfs/dbraw/zinc/42/25/93/526422593.db2.gz OLSMOYQPTGVVNI-UHFFFAOYSA-N 0 0 461.884 4.064 10 0 JIAERN Cn1c(-c2ccncc2)nc2cc(C(=O)NCc3ccccc3F)cc(NC(=O)C3CCC3)c21 ZINC000012219150 527018594 /nfs/dbraw/zinc/01/85/94/527018594.db2.gz NVCZCKHHIAPTEG-UHFFFAOYSA-N 0 0 457.509 4.443 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N[C@H](c1ccccc1)c1ccncc1)C2 ZINC000014995546 527283331 /nfs/dbraw/zinc/28/33/31/527283331.db2.gz GYZXZGNHESFQIR-PXDATVDWSA-N 0 0 496.592 4.370 10 0 JIAERN CC(C)CN(CC(C)C)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459294 554222572 /nfs/dbraw/zinc/22/25/72/554222572.db2.gz BJQILWTYQWTHGD-UHFFFAOYSA-N 0 0 457.434 4.051 10 0 JIAERN COc1ccc(CCNC(=O)c2cn(-c3ccc(F)cc3F)c(=O)c3ccccc23)cc1OC ZINC000002937822 554412663 /nfs/dbraw/zinc/41/26/63/554412663.db2.gz RFSFBARDYLSKGG-UHFFFAOYSA-N 0 0 464.468 4.259 10 0 JIAERN COc1cc([C@H]2C[C@@H](NNc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000003053324 554425132 /nfs/dbraw/zinc/42/51/32/554425132.db2.gz HFDFGULYSHLLPL-OSPHWJPCSA-N 0 0 450.491 4.298 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)NC[C@H](C)c4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831293 555533096 /nfs/dbraw/zinc/53/30/96/555533096.db2.gz GNNURXJZPWTNPD-NRFANRHFSA-N 0 0 479.584 4.253 10 0 JIAERN CC(=O)N1CCc2c(sc3nc(SCc4ccccc4Cl)n(C[C@@H]4CCCO4)c(=O)c32)C1 ZINC000020132242 555656831 /nfs/dbraw/zinc/65/68/31/555656831.db2.gz KZZZCOOJHKAKHM-INIZCTEOSA-N 0 0 490.050 4.487 10 0 JIAERN COCC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@@H](c5ccccc5)CC4)cc3c2)CC1 ZINC000011869175 555845610 /nfs/dbraw/zinc/84/56/10/555845610.db2.gz ISTSNNFAVXENLH-JOCHJYFZSA-N 0 0 490.600 4.299 10 0 JIAERN O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCC(c2ccncc2)CC1 ZINC000011881636 555850369 /nfs/dbraw/zinc/85/03/69/555850369.db2.gz GIBPWOUVWOJVSP-NDEPHWFRSA-N 0 0 477.580 4.346 10 0 JIAERN O=C(Nc1cccc(Cl)c1)C(=O)Nc1cccc(NC(=O)C(=O)Nc2cccc(Cl)c2)c1 ZINC000015014231 555855413 /nfs/dbraw/zinc/85/54/13/555855413.db2.gz MXNLWUCGRRWHRQ-UHFFFAOYSA-N 0 0 471.300 4.148 10 0 JIAERN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2 ZINC000006497082 562937285 /nfs/dbraw/zinc/93/72/85/562937285.db2.gz WXIIMGMKPKXCJW-RUZDIDTESA-N 0 0 486.601 4.238 10 0 JIAERN COc1ccc(C(=O)Nc2ccc(C3=NNC(=O)C[C@@H]3C)cc2NC(=O)c2ccc(OC)cc2)cc1 ZINC000009086632 562955468 /nfs/dbraw/zinc/95/54/68/562955468.db2.gz UGMDEIJMTLDWMB-INIZCTEOSA-N 0 0 486.528 4.069 10 0 JIAERN CC(C)(C)c1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4cccs4)C2)[nH]c3=O)cc1 ZINC000015907273 563011802 /nfs/dbraw/zinc/01/18/02/563011802.db2.gz HLZDNZROQGLYLE-KRWDZBQOSA-N 0 0 476.606 4.354 10 0 JIAERN COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OCC4CC4)c2)CS3)c1 ZINC000043080127 563167011 /nfs/dbraw/zinc/16/70/11/563167011.db2.gz LVNBHNLIFRJJLL-UHFFFAOYSA-N 0 0 452.536 4.118 10 0 JIAERN Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3cccc(F)c3)CC1)=Nc1ccccc1O2 ZINC000034814769 569662887 /nfs/dbraw/zinc/66/28/87/569662887.db2.gz SKUNFOMZZWNQFR-UHFFFAOYSA-N 0 0 451.523 4.325 10 0 JIAERN CC(=O)O[C@H]1C[C@@H](O[C@@H]2CCCCO2)[C@H](CO)[C@H]1C/C=C\CCCC(=O)OCc1ccccc1 ZINC000077270479 569705191 /nfs/dbraw/zinc/70/51/91/569705191.db2.gz NNIVEUYZDZVNLJ-OGSITFJUSA-N 0 0 474.594 4.318 10 0 in-vitro JIAERN COc1ccc(CC(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccccc4)cc3)CC2)cc1 ZINC000035746475 569709499 /nfs/dbraw/zinc/70/94/99/569709499.db2.gz SPIVEGHQEWRKIK-CXUHLZMHSA-N 0 0 455.558 4.238 10 0 JIAERN Cc1ccc(N2C(=O)[C@H]3C=C[C@@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)cc1C ZINC000036019172 569749750 /nfs/dbraw/zinc/74/97/50/569749750.db2.gz FJGBXHBDZDMJJD-FZTBWOLVSA-N 0 0 480.564 4.204 10 0 JIAERN CC(=O)N1CCCN(c2nc(CC3CCCCC3)nc3c2c(C)nn3-c2ccc(F)cc2)CC1 ZINC000037379262 569784694 /nfs/dbraw/zinc/78/46/94/569784694.db2.gz RPAWUIXMNNKJQJ-UHFFFAOYSA-N 0 0 464.589 4.444 10 0 JIAERN C[C@@H](NC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)c1ccccc1 ZINC000037512178 569792000 /nfs/dbraw/zinc/79/20/00/569792000.db2.gz QDMUOQTYBPMHJT-LJQANCHMSA-N 0 0 490.531 4.470 10 0 JIAERN CC(=O)OC[C@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000038290782 569801234 /nfs/dbraw/zinc/80/12/34/569801234.db2.gz RWWBTSOKCOYZSF-XYPQWYOHSA-N 0 0 492.568 4.023 10 0 JIAERN CCN(CCN1C(=O)[C@H](C)S[C@@H]1c1cccc(C)c1)S(=O)(=O)c1cccc2cccnc21 ZINC000169677374 569868639 /nfs/dbraw/zinc/86/86/39/569868639.db2.gz KLVKSPMRYMOUNS-MHECFPHRSA-N 0 0 469.632 4.217 10 0 JIAERN CCOC(=O)[C@@H](Oc1ccccc1OC)[C@@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 ZINC000238730475 570046908 /nfs/dbraw/zinc/04/69/08/570046908.db2.gz HZDAVWPNTDXBJO-AHWVRZQESA-N 0 0 482.529 4.336 10 0 JIAERN Cc1cccc(N2C(=O)[C@@H]3C=C[C@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@H]5C=C[C@@H](C2=O)[C@@H]3[C@H]45)c1C ZINC000248146958 570075511 /nfs/dbraw/zinc/07/55/11/570075511.db2.gz HZZPYPURMZJNOE-CLWQFLFTSA-N 0 0 480.564 4.204 10 0 JIAERN CCc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]5C=C[C@H](C2=O)[C@H]3[C@@H]45)cc1 ZINC000252006454 570079608 /nfs/dbraw/zinc/07/96/08/570079608.db2.gz OZPTVKRYCQVKBN-LZNKSJHBSA-N 0 0 480.564 4.095 10 0 JIAERN O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)c1ccc(Cl)cc1 ZINC000002974147 194190430 /nfs/dbraw/zinc/19/04/30/194190430.db2.gz ZAIBSVFSLPXWFC-UHFFFAOYSA-N 0 0 454.891 4.395 10 0 JIAERN CC(C)CN(CC(C)C)C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003312202 194277097 /nfs/dbraw/zinc/27/70/97/194277097.db2.gz OPMLUVTZUMWRSN-UHFFFAOYSA-N 0 0 463.607 4.266 10 0 JIAERN COc1ccc([C@H]2[C@@H](C(=O)N(C)C3CCCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630468 194344103 /nfs/dbraw/zinc/34/41/03/194344103.db2.gz WLFOUHADHPMJCK-DQEYMECFSA-N 0 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CC(C)NC(=O)CCn1c2nnc(SCc3cccc(F)c3)n2c2ccc(Cl)cc2c1=O ZINC000033292130 519704624 /nfs/dbraw/zinc/70/46/24/519704624.db2.gz MLSLTUCTUSWARN-UHFFFAOYSA-N 0 0 473.961 4.044 10 0 JIAERN CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2s1 ZINC000033299043 520547092 /nfs/dbraw/zinc/54/70/92/520547092.db2.gz KTPUZIKOTIECMD-UHFFFAOYSA-N 0 0 450.607 4.160 10 0 JIAERN CCNC(=O)[C@H]1[C@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccccc1 ZINC000036215108 521747062 /nfs/dbraw/zinc/74/70/62/521747062.db2.gz XVKVGQNLXHYPBA-PKTZIBPZSA-N 0 0 461.493 4.276 10 0 JIAERN COCCn1c2ncc(N[C@@H](C)CSC)cc2c(NC(=O)CCc2ccccc2)c1C(=O)OC ZINC000014742457 522076664 /nfs/dbraw/zinc/07/66/64/522076664.db2.gz DFZCKCPXOBXDPD-KRWDZBQOSA-N 0 0 484.622 4.204 10 0 JIAERN CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCN(C)CC1 ZINC000034685667 522876598 /nfs/dbraw/zinc/87/65/98/522876598.db2.gz DNSIVBQOTYSAAU-UIOOFZCWSA-N 0 0 495.639 4.277 10 0 JIAERN COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733459 523044601 /nfs/dbraw/zinc/04/46/01/523044601.db2.gz OYTWJQPNUBRGOL-WUFINQPMSA-N 0 0 499.611 4.491 10 0 JIAERN COc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)Nc3ccc(OC)cc3OC)C(C)C)s2)cc1 ZINC000016614596 523254267 /nfs/dbraw/zinc/25/42/67/523254267.db2.gz KEOQYZKMUVJEER-IBGZPJMESA-N 0 0 485.566 4.016 10 0 JIAERN CN(Cc1cccc2ncccc12)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O ZINC000014976360 523322836 /nfs/dbraw/zinc/32/28/36/523322836.db2.gz VXPTZRFABARGPZ-UHFFFAOYSA-N 0 0 458.562 4.066 10 0 JIAERN COc1ccc(CN(C(=O)c2cccc(F)c2)c2ccc(CC(=O)N3CCOCC3)cc2)cc1 ZINC000037557202 523991254 /nfs/dbraw/zinc/99/12/54/523991254.db2.gz VYKCROICWAAUOH-UHFFFAOYSA-N 0 0 462.521 4.083 10 0 JIAERN COc1cccc([C@@]2(CC(=O)N(C)Cc3cccc4ncccc34)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000014883196 524138099 /nfs/dbraw/zinc/13/80/99/524138099.db2.gz WVRJNGDHRCTQCT-GDLZYMKVSA-N 0 0 485.584 4.231 10 0 JIAERN Cc1ccc(C)n1-c1c2cccnc2sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000033059946 524216408 /nfs/dbraw/zinc/21/64/08/524216408.db2.gz DCHAWIUROAYQMI-UHFFFAOYSA-N 0 0 474.586 4.391 10 0 JIAERN Cc1cccc(NC(=O)CSc2nnc3n2c2cc(Cl)ccc2c(=O)n3CC(C)C)c1 ZINC000033255129 524604806 /nfs/dbraw/zinc/60/48/06/524604806.db2.gz BOCSOLRPSAOWAP-UHFFFAOYSA-N 0 0 455.971 4.393 10 0 JIAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)CCc2cccnc2)C3)c1 ZINC000012247159 524791705 /nfs/dbraw/zinc/79/17/05/524791705.db2.gz MSJHEWCSAHUVNV-FQEVSTJZSA-N 0 0 452.938 4.472 10 0 JIAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2C(=O)NCc2ccccc2)c1 ZINC000036045284 524895005 /nfs/dbraw/zinc/89/50/05/524895005.db2.gz UGZUNXBCUHIQAC-ZEQRLZLVSA-N 0 0 462.521 4.015 10 0 JIAERN COc1ccc([C@@H]2C[C@@H](C(=O)NCc3ccccc3F)CN(C(=O)C3CCCC3)C2)cc1OC ZINC000034710048 525257003 /nfs/dbraw/zinc/25/70/03/525257003.db2.gz BDCYTXOYWDVHRY-FGZHOGPDSA-N 0 0 468.569 4.282 10 0 JIAERN COc1cccc(CC(=O)N2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)c1 ZINC000014963709 525866707 /nfs/dbraw/zinc/86/67/07/525866707.db2.gz PMYRUUDRNWJPDW-UHFFFAOYSA-N 0 0 451.502 4.081 10 0 JIAERN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000014994081 526600192 /nfs/dbraw/zinc/60/01/92/526600192.db2.gz QVYDRBBDUPLDCV-OAQYLSRUSA-N 0 0 470.516 4.103 10 0 JIAERN O=C(NCc1ccc(F)cc1)N1CCc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21 ZINC000033128504 526672015 /nfs/dbraw/zinc/67/20/15/526672015.db2.gz JCPHHUIJTDDESH-UHFFFAOYSA-N 0 0 459.521 4.237 10 0 JIAERN O=C(Nc1ccccc1F)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260104 527418705 /nfs/dbraw/zinc/41/87/05/527418705.db2.gz UTGIXNYEADOXNE-UHFFFAOYSA-N 0 0 450.905 4.439 10 0 JIAERN FC(F)(F)c1nc(N2CCN(c3nc4c(c(C(F)(F)F)n3)CCCC4)CC2)nc2c1CCCC2 ZINC000043463921 527690629 /nfs/dbraw/zinc/69/06/29/527690629.db2.gz YWBIMLGDJZJQEB-UHFFFAOYSA-N 0 0 486.464 4.388 10 0 JIAERN COc1ccccc1C[C@]1(C)NC(=O)N(c2c(=O)[nH]c3ccccc3c2-c2ccccc2)C1=O ZINC000009494153 555278009 /nfs/dbraw/zinc/27/80/09/555278009.db2.gz KUKYGQIDKMOWHE-MHZLTWQESA-N 0 0 453.498 4.261 10 0 JIAERN COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c2cccc(C(F)(F)F)c2)c1 ZINC000009500057 555284736 /nfs/dbraw/zinc/28/47/36/555284736.db2.gz ULLLQKAXELGNSP-YQMDMEMYSA-N 0 0 470.447 4.125 10 0 JIAERN Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12 ZINC000013977324 555666232 /nfs/dbraw/zinc/66/62/32/555666232.db2.gz VRZVKIJRJRBQJT-QHCPKHFHSA-N 0 0 476.451 4.031 10 0 in-vitro JIAERN CCc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]5C=C[C@@H](C2=O)C3C45)cc1 ZINC000020192395 555693209 /nfs/dbraw/zinc/69/32/09/555693209.db2.gz OZPTVKRYCQVKBN-KOIJVGOHSA-N 0 0 480.564 4.095 10 0 JIAERN CCc1ccccc1N1C(=O)[C@@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@H]4C=C[C@@H](C1=O)C2C34 ZINC000020213478 555707808 /nfs/dbraw/zinc/70/78/08/555707808.db2.gz BCQNSNYEIMSSQX-SAPUDWFTSA-N 0 0 480.564 4.095 10 0 JIAERN COc1ccccc1[C@@H]1CN(CCNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2O1 ZINC000011911542 555859373 /nfs/dbraw/zinc/85/93/73/555859373.db2.gz ISPVBEDKIXTWHK-SANMLTNESA-N 0 0 468.557 4.451 10 0 JIAERN OCCOCOCc1cc(CCCCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 ZINC000004097170 562932327 /nfs/dbraw/zinc/93/23/27/562932327.db2.gz JLSNWEWWUSOSMP-UHFFFAOYSA-N 0 0 473.353 4.033 10 0 in-vivo JIAERN COc1ccc(OC)c(CNc2n[nH]c3cccc(Oc4ccc(S(C)(=O)=O)cc4)c32)c1 ZINC000028463756 563064884 /nfs/dbraw/zinc/06/48/84/563064884.db2.gz HUIKQSVWWLYLJZ-UHFFFAOYSA-N 0 0 453.520 4.388 10 0 JIAERN CC(=O)O[C@H]1C[C@@H](O[C@H]2CCCCO2)[C@H](CO)[C@H]1C/C=C\CCCC(=O)OCc1ccccc1 ZINC000077270483 569705144 /nfs/dbraw/zinc/70/51/44/569705144.db2.gz NNIVEUYZDZVNLJ-BXXQBKLISA-N 0 0 474.594 4.318 10 0 in-vitro JIAERN CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](OC=O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1 ZINC000077292825 569705818 /nfs/dbraw/zinc/70/58/18/569705818.db2.gz GRZDGGWDRNVGQU-LRCHNRKMSA-N 0 0 460.611 4.367 10 0 in-vitro JIAERN Nc1cc(Br)cc2c1N(S(=O)(=O)c1ccc(OCc3ccccc3)cc1)CC2 ZINC000095913280 569729416 /nfs/dbraw/zinc/72/94/16/569729416.db2.gz AWADKYBEDHFXES-UHFFFAOYSA-N 0 0 459.365 4.362 10 0 JIAERN COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043186 569754616 /nfs/dbraw/zinc/75/46/16/569754616.db2.gz WFAAVMJOLCKLMM-MZNJEOGPSA-N 0 0 455.599 4.298 10 0 JIAERN CC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3cccc(F)c3)[C@@H]2C(=O)NCc2ccccc2)cc1 ZINC000036220639 569757451 /nfs/dbraw/zinc/75/74/51/569757451.db2.gz YYLHYJWHLIVZTG-BJKOFHAPSA-N 0 0 461.493 4.163 10 0 JIAERN CCc1ccc(C(=O)N2CCN([C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)C3CCCC3)CC2)cc1 ZINC000036312023 569759845 /nfs/dbraw/zinc/75/98/45/569759845.db2.gz XFHKHBMKSYBWNG-AREMUKBSSA-N 0 0 476.621 4.163 10 0 JIAERN Cc1s/c(=N\C(=O)c2ccccc2F)n(Cc2ccc(C(=O)NCc3ccco3)o2)c1C ZINC000037428425 569789978 /nfs/dbraw/zinc/78/99/78/569789978.db2.gz JLKBEUUIUQXMII-RWEWTDSWSA-N 0 0 453.495 4.211 10 0 JIAERN COc1ccc(/C=C2/N=C(c3ccc(C4=N/C(=C/c5ccc(OC)cc5)C(=O)O4)cc3)OC2=O)cc1 ZINC000003143160 194231385 /nfs/dbraw/zinc/23/13/85/194231385.db2.gz XZRFHDOOIZDXFC-DFEHQXHXSA-N 0 0 480.476 4.393 10 0 JIAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc12 ZINC000020617808 195189496 /nfs/dbraw/zinc/18/94/96/195189496.db2.gz HYNWYUCCWFWBFR-HNNXBMFYSA-N 0 0 494.642 4.461 10 0 JIAERN CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(Cl)s1)CC2 ZINC000020920769 195247655 /nfs/dbraw/zinc/24/76/55/195247655.db2.gz ZKGNINOVGKFXRW-HNNXBMFYSA-N 0 0 474.000 4.050 10 0 JIAERN Cc1c(C)n(-c2ccccc2)c2ncn(CC(=O)Nc3ccccc3Br)c(=O)c12 ZINC000020946850 195257103 /nfs/dbraw/zinc/25/71/03/195257103.db2.gz REILTNSOBDQWTH-UHFFFAOYSA-N 0 0 451.324 4.205 10 0 JIAERN O=C(Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O)NC[C@@H]1CCCO1 ZINC000021353578 195297100 /nfs/dbraw/zinc/29/71/00/195297100.db2.gz BEJDSMXSVJRDTI-AWEZNQCLSA-N 0 0 469.563 4.146 10 0 JIAERN CCCS(=O)(=O)N1CCN(c2nc(C3CC3)nc(CC)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000096316810 130059524 /nfs/dbraw/zinc/05/95/24/130059524.db2.gz XPMDFGVLHBIGAR-UHFFFAOYSA-N 0 0 496.599 4.388 10 0 JIAERN CC(C)(C)C(=O)O[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000008648222 518592840 /nfs/dbraw/zinc/59/28/40/518592840.db2.gz QIEBOFTWFMRXSD-HLBODDRNSA-N 0 0 477.357 4.084 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCCC(C)C)cnc2n1Cc1ccccc1 ZINC000014535465 521765823 /nfs/dbraw/zinc/76/58/23/521765823.db2.gz DIEQRVVUOFNEHK-NRFANRHFSA-N 0 0 464.566 4.447 10 0 JIAERN COCCCN1C(=O)C[C@](CC(=O)NC2c3ccccc3-c3ccccc32)(c2ccccc2C)C1=O ZINC000014991331 523287905 /nfs/dbraw/zinc/28/79/05/523287905.db2.gz DHWQVQNGMSWSSZ-SSEXGKCCSA-N 0 0 482.580 4.305 10 0 JIAERN Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(=O)[nH]c5c(-c6cccc(F)c6)nnn5c4c3)CC2)c1 ZINC000021867481 524125811 /nfs/dbraw/zinc/12/58/11/524125811.db2.gz MEUQHOCCRZGUJZ-UHFFFAOYSA-N 0 0 496.546 4.368 10 0 JIAERN COc1ccccc1[C@]1(CC(=O)N(C)Cc2ccc(Oc3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000012245962 524821163 /nfs/dbraw/zinc/82/11/63/524821163.db2.gz UMDNRUHEXVUDSE-NDEPHWFRSA-N 0 0 472.541 4.163 10 0 JIAERN Cc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 ZINC000033305021 525962412 /nfs/dbraw/zinc/96/24/12/525962412.db2.gz JLHOUUOBCKOAAA-GDNBJRDFSA-N 0 0 477.611 4.273 10 0 JIAERN Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1cn2ccsc2n1 ZINC000012246591 526743082 /nfs/dbraw/zinc/74/30/82/526743082.db2.gz ZKPNKCNOFVNKND-UHFFFAOYSA-N 0 0 471.542 4.470 10 0 JIAERN Cc1nc(CC(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cs1 ZINC000012330785 526786377 /nfs/dbraw/zinc/78/63/77/526786377.db2.gz BBNLNGOUHDVWNK-XMMPIXPASA-N 0 0 498.599 4.289 10 0 JIAERN O=C(NOCCCC(F)(F)F)c1cccc(I)c1Br ZINC000042750543 526844983 /nfs/dbraw/zinc/84/49/83/526844983.db2.gz HVQDMZMHQUWYON-UHFFFAOYSA-N 0 0 452.008 4.058 10 0 JIAERN Cn1c2nnc(COC(=O)C3(Cc4nc5ccccc5s4)CCCCC3)n2c2ccccc2c1=O ZINC000009962681 527127198 /nfs/dbraw/zinc/12/71/98/527127198.db2.gz UEXOPCDTIGTPAU-UHFFFAOYSA-N 0 0 487.585 4.427 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCc1ccccc1Cl ZINC000009831348 555533404 /nfs/dbraw/zinc/53/34/04/555533404.db2.gz RONCYDUMAWJABY-UHFFFAOYSA-N 0 0 485.975 4.189 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)Nc1ccc(F)cc1 ZINC000009831444 555533709 /nfs/dbraw/zinc/53/37/09/555533709.db2.gz GAITUSGGRIFUHA-UHFFFAOYSA-N 0 0 475.911 4.456 10 0 JIAERN Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000020103763 555635969 /nfs/dbraw/zinc/63/59/69/555635969.db2.gz XLHBUDULKOJSLP-UHFFFAOYSA-N 0 0 493.328 4.192 10 0 JIAERN CC(=O)[C@@H](C(=O)Nc1ccccc1)C(NC(=O)CCc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000020161489 555677380 /nfs/dbraw/zinc/67/73/80/555677380.db2.gz VKULOAUQBPSJGA-SFHVURJKSA-N 0 0 474.401 4.443 10 0 JIAERN O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCC(c2ccncc2)CC1 ZINC000011881635 555850381 /nfs/dbraw/zinc/85/03/81/555850381.db2.gz GIBPWOUVWOJVSP-MUUNZHRXSA-N 0 0 477.580 4.346 10 0 JIAERN Cc1cc(C)n(Cc2ccc(C(=O)NC[C@@H]3Cc4cc(Cl)cc(-c5cnccn5)c4O3)cc2)n1 ZINC000011974970 555875565 /nfs/dbraw/zinc/87/55/65/555875565.db2.gz DIEBDTXORZHJHL-QFIPXVFZSA-N 0 0 473.964 4.392 10 0 JIAERN CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O ZINC000012099035 555906457 /nfs/dbraw/zinc/90/64/57/555906457.db2.gz OEIYHYSYASNPJI-DEOSSOPVSA-N 0 0 471.601 4.445 10 0 JIAERN COc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675824 555934986 /nfs/dbraw/zinc/93/49/86/555934986.db2.gz HGJMRUWIJJUCDO-IBGZPJMESA-N 0 0 485.422 4.307 10 0 JIAERN COc1cc(CC(=O)N2CCC(n3c4ncccc4nc3C3CCC3)CC2)cc(OC)c1OC ZINC000012243032 555946045 /nfs/dbraw/zinc/94/60/45/555946045.db2.gz ZCCGEDPGCGZGIW-UHFFFAOYSA-N 0 0 464.566 4.131 10 0 JIAERN Cc1nc(C(=O)N2[C@H]3C[C@H]3C[C@H]2CNC(=O)c2c(C)nc3sccn32)c(-c2cccc(C)c2)s1 ZINC000040847678 563149453 /nfs/dbraw/zinc/14/94/53/563149453.db2.gz BBILWLLJFSWYFO-QYZOEREBSA-N 0 0 491.642 4.478 10 0 JIAERN O=C([O-])c1cc(N2CCC([NH+]3CCCCC3)CC2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000033007193 569615471 /nfs/dbraw/zinc/61/54/71/569615471.db2.gz XPZBIAXZOXPODL-UHFFFAOYSA-N 0 0 478.014 4.294 10 0 JIAERN COc1ccccc1[C@@H]1c2cccn2CCN1C(=O)CN(C(=O)/C=C/c1ccccc1)C(C)C ZINC000033673835 569630528 /nfs/dbraw/zinc/63/05/28/569630528.db2.gz DNXJFPLTYLYRDA-VFAHUECZSA-N 0 0 457.574 4.379 10 0 JIAERN C[C@@H]1CN(c2nc(-c3ccccc3)nc3c2CN(C(=O)/C=C/c2ccccc2)CC3)C[C@H](C)O1 ZINC000035829342 569712943 /nfs/dbraw/zinc/71/29/43/569712943.db2.gz FEFYZMAGTSPTFX-OGEYELGLSA-N 0 0 454.574 4.355 10 0 JIAERN CCOC(=O)COc1cccn2c(=O)c(-c3cc(C)n(-c4ccc(Cl)c(Cl)c4)n3)c(C)nc12 ZINC000035911236 569726381 /nfs/dbraw/zinc/72/63/81/569726381.db2.gz UNYKBPKBPHPNPE-UHFFFAOYSA-N 0 0 487.343 4.413 10 0 JIAERN C/C(=C\c1csc(C)n1)[C@H]1C[C@H]2O[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 ZINC000100071872 569752444 /nfs/dbraw/zinc/75/24/44/569752444.db2.gz HESCAJZNRMSMJG-XXOAPLQCSA-N 0 0 493.666 4.087 10 0 JIAERN COCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@H](O)COc1ccc(Cl)cc1 ZINC000036313124 569760634 /nfs/dbraw/zinc/76/06/34/569760634.db2.gz BBKVQUFXXCMYNK-KRWDZBQOSA-N 0 0 480.030 4.040 10 0 JIAERN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H](NC(=O)c2cc(F)c(F)cc2F)C1 ZINC000037383707 569785500 /nfs/dbraw/zinc/78/55/00/569785500.db2.gz WCBHXFFJEIWUOA-SOHPYSCWSA-N 0 0 463.452 4.143 10 0 JIAERN CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2)cn3C2CC2)CC1 ZINC000051364386 569852311 /nfs/dbraw/zinc/85/23/11/569852311.db2.gz YHLNWYUWBPHJDB-UHFFFAOYSA-N 0 0 482.987 4.201 10 0 JIAERN Cc1ccc(CNC(=O)c2ccccc2C(=O)NC(C)(C)C(=O)NCc2ccc(C)cc2)cc1 ZINC000003033649 194213617 /nfs/dbraw/zinc/21/36/17/194213617.db2.gz UKGZFYARDYLQFP-UHFFFAOYSA-N 0 0 457.574 4.058 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)NCc1ccc(Cl)cc1 ZINC000003293631 194268642 /nfs/dbraw/zinc/26/86/42/194268642.db2.gz NQVIFVWXLWESRD-UHFFFAOYSA-N 0 0 475.961 4.095 10 0 JIAERN CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758773 194395137 /nfs/dbraw/zinc/39/51/37/194395137.db2.gz PTSFUFORNXMJNT-UHFFFAOYSA-N 0 0 463.397 4.272 10 0 JIAERN O=C(CCN1C(=O)COc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000009835745 194986804 /nfs/dbraw/zinc/98/68/04/194986804.db2.gz UOOUAUSRWSPKBW-UHFFFAOYSA-N 0 0 470.504 4.110 10 0 JIAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)Nc3ccc(F)cc3)cc12 ZINC000020617777 195189516 /nfs/dbraw/zinc/18/95/16/195189516.db2.gz ACEOSXHZNHMQSS-UHFFFAOYSA-N 0 0 456.524 4.101 10 0 JIAERN Cn1c2ccccc2c2c1SCC(=O)N(Cc1cccnc1)[C@@H]2C(=O)NCc1ccc(F)cc1 ZINC000021912702 195330845 /nfs/dbraw/zinc/33/08/45/195330845.db2.gz ZYWSEJLAMVJDJO-DEOSSOPVSA-N 0 0 474.561 4.204 10 0 JIAERN Cn1c2ccccc2c2c1SCC(=O)N(Cc1cccnc1)[C@H]2C(=O)NCc1ccc(F)cc1 ZINC000021912700 195330899 /nfs/dbraw/zinc/33/08/99/195330899.db2.gz ZYWSEJLAMVJDJO-XMMPIXPASA-N 0 0 474.561 4.204 10 0 JIAERN CC(C)Cn1c(CNC(=O)c2ccc(-n3cccn3)cc2)nnc1SCc1ccccc1F ZINC000014978485 519485207 /nfs/dbraw/zinc/48/52/07/519485207.db2.gz FDGMELDKVAAXRT-UHFFFAOYSA-N 0 0 464.570 4.481 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccc(F)cc3)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000033256603 521642118 /nfs/dbraw/zinc/64/21/18/521642118.db2.gz DLTVHVNGIPLEKH-HNNXBMFYSA-N 0 0 495.580 4.097 10 0 JIAERN COc1cc(C(=O)N2CCO[C@@H](COCc3c(Cl)cccc3Cl)C2)cc(OC)c1C ZINC000022653217 522085382 /nfs/dbraw/zinc/08/53/82/522085382.db2.gz MGLVUTDNAIKTDW-MRXNPFEDSA-N 0 0 454.350 4.377 10 0 JIAERN COCc1c(C(=O)NCc2c(F)cccc2F)cnn1-c1nccc(-c2cc(C)sc2C)n1 ZINC000014954252 522899833 /nfs/dbraw/zinc/89/98/33/522899833.db2.gz TYSJRACOAAEKOK-UHFFFAOYSA-N 0 0 469.517 4.362 10 0 JIAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)N[C@@H](C)c4ccc(F)cc4)cc23)cc1 ZINC000021867787 523272326 /nfs/dbraw/zinc/27/23/26/523272326.db2.gz DCXVGMJTKLZVKP-AWEZNQCLSA-N 0 0 457.465 4.289 10 0 JIAERN COCCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ccccc32)(c2ccccc2Cl)C1=O ZINC000012217193 523799514 /nfs/dbraw/zinc/79/95/14/523799514.db2.gz DOHKDIUANPCRBC-HHHXNRCGSA-N 0 0 478.976 4.185 10 0 JIAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCc3ccccc3Cl)nnc1n(C)c2=O ZINC000033256747 524000428 /nfs/dbraw/zinc/00/04/28/524000428.db2.gz UVCIGTRFOPYZRH-ZDUSSCGKSA-N 0 0 455.971 4.055 10 0 JIAERN Cc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)NCc3cccc(Br)c3)C2)s1 ZINC000008610209 524221896 /nfs/dbraw/zinc/22/18/96/524221896.db2.gz YANXMMGEIDZYSN-QGZVFWFLSA-N 0 0 474.428 4.241 10 0 JIAERN COc1ccc(Cl)cc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CC(C)C ZINC000033254958 524229349 /nfs/dbraw/zinc/22/93/49/524229349.db2.gz FIBFJYYNBIQGAR-UHFFFAOYSA-N 0 0 471.970 4.093 10 0 JIAERN Cc1ccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(C4CCCC4)C3=O)CC2)c(C)c1 ZINC000014885550 524959025 /nfs/dbraw/zinc/95/90/25/524959025.db2.gz QRPHUKFDYSCHCK-GDLZYMKVSA-N 0 0 491.607 4.121 10 0 JIAERN Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 ZINC000012247666 525583767 /nfs/dbraw/zinc/58/37/67/525583767.db2.gz OUJDRTRCXXOKNK-UHFFFAOYSA-N 0 0 464.573 4.089 10 0 JIAERN Cc1ccc(-c2noc3c2ncn(CCC(=O)Nc2ccc(C)cc2Br)c3=O)cc1 ZINC000021705367 525886425 /nfs/dbraw/zinc/88/64/25/525886425.db2.gz NIAZADOLWSGBTR-UHFFFAOYSA-N 0 0 467.323 4.460 10 0 JIAERN Cc1c2ccccc2oc1C(=O)N1CCN(c2ncccc2C(=O)NCc2cccs2)CC1 ZINC000023459158 525977944 /nfs/dbraw/zinc/97/79/44/525977944.db2.gz VAYOGPPFPYDDAG-UHFFFAOYSA-N 0 0 460.559 4.090 10 0 JIAERN COc1cccc(C[C@H](C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)N(C)C(=O)c2ccco2)c1 ZINC000014982910 526076621 /nfs/dbraw/zinc/07/66/21/526076621.db2.gz JDQJUTLLPZGYIF-HSZRJFAPSA-N 0 0 463.578 4.469 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)Nc1ccccc1 ZINC000008604853 526665704 /nfs/dbraw/zinc/66/57/04/526665704.db2.gz YXVIDZVPMWHTRI-UHFFFAOYSA-N 0 0 457.921 4.317 10 0 JIAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 ZINC000014996432 526801627 /nfs/dbraw/zinc/80/16/27/526801627.db2.gz UJUBKQMDNDLUQE-HSZRJFAPSA-N 0 0 451.592 4.209 10 0 JIAERN Cc1cc(C(=O)N(CCC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccco2)c(C)o1 ZINC000000698727 553760822 /nfs/dbraw/zinc/76/08/22/553760822.db2.gz GZHKCDDDLPXWEK-UHFFFAOYSA-N 0 0 453.514 4.010 10 0 JIAERN O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(Cl)cc1 ZINC000002693588 554290837 /nfs/dbraw/zinc/29/08/37/554290837.db2.gz GPKFYASTKWECET-UHFFFAOYSA-N 0 0 478.863 4.392 10 0 JIAERN O=C(COc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 ZINC000009499516 555284061 /nfs/dbraw/zinc/28/40/61/555284061.db2.gz GKEHIBAQMVPQFM-HVXQOBHKSA-N 0 0 485.492 4.296 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NC1CCCCCC1 ZINC000009831323 555533128 /nfs/dbraw/zinc/53/31/28/555533128.db2.gz KTJOWOIJPOVNIH-UHFFFAOYSA-N 0 0 461.541 4.003 10 0 JIAERN C[C@@H](CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)c1ccccc1 ZINC000009831371 555533531 /nfs/dbraw/zinc/53/35/31/555533531.db2.gz LMLZRMFMBVUZQB-NRFANRHFSA-N 0 0 479.584 4.139 10 0 JIAERN C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000013949343 555658986 /nfs/dbraw/zinc/65/89/86/555658986.db2.gz DYJJGHBRDUUNNK-GASCZTMLSA-N 0 0 487.441 4.202 10 0 JIAERN NC(=O)c1nc(-c2ccccc2)n(-c2ccc(Cl)c(COCC(F)(F)C(F)(F)F)c2)n1 ZINC000031318695 556395785 /nfs/dbraw/zinc/39/57/85/556395785.db2.gz AOQMRUTZEYVDIL-UHFFFAOYSA-N 0 0 460.790 4.401 10 0 endogenous,in-man JIAERN CC(C)C[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 ZINC000006190525 562937098 /nfs/dbraw/zinc/93/70/98/562937098.db2.gz ADTBPBRBRHDXDW-YLXJWSIRSA-N 0 0 460.530 4.325 10 0 JIAERN CCCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000013996383 563005482 /nfs/dbraw/zinc/00/54/82/563005482.db2.gz KSSHZHBGLVRIMT-UHFFFAOYSA-N 0 0 453.589 4.169 10 0 JIAERN Cc1ccccc1OC[C@H](CO[C@H](O)C(Cl)(Cl)Cl)O[C@@H](O)C(Cl)(Cl)Cl ZINC000031297946 563107975 /nfs/dbraw/zinc/10/79/75/563107975.db2.gz IPVVZYZTTKHXKK-ADEWGFFLSA-N 0 0 476.995 4.153 10 0 in-man JIAERN O=C(Nc1nonc1NC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000045336405 563190258 /nfs/dbraw/zinc/19/02/58/563190258.db2.gz OHBCJOHNVMVQIG-UHFFFAOYSA-N 0 0 466.089 4.099 10 0 JIAERN CCN1CCN(c2nn3c(nc(-c4cc(OC)c(O)c(OC)c4)c3NC3CCCCC3)s2)CC1 ZINC000064746066 569625220 /nfs/dbraw/zinc/62/52/20/569625220.db2.gz DIKVOVVZXAZXLU-UHFFFAOYSA-N 0 0 486.642 4.067 10 0 JIAERN O=C(c1cnn2ccc(C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)cc12)N1CCCCC1 ZINC000064761683 569626289 /nfs/dbraw/zinc/62/62/89/569626289.db2.gz JBHFTWFDPOSXTC-UHFFFAOYSA-N 0 0 492.645 4.017 10 0 JIAERN CCOc1ccccc1NC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2)nc1 ZINC000034681316 569643224 /nfs/dbraw/zinc/64/32/24/569643224.db2.gz SJHCKTHMNNTRMP-UHFFFAOYSA-N 0 0 481.503 4.365 10 0 JIAERN Cc1cccc(S(=O)(=O)N2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)c1 ZINC000034756937 569656685 /nfs/dbraw/zinc/65/66/85/569656685.db2.gz ANGQWOLYZULAFY-UHFFFAOYSA-N 0 0 464.591 4.315 10 0 JIAERN CC[C@@H](C)[C@@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724536 569708557 /nfs/dbraw/zinc/70/85/57/569708557.db2.gz CXQZWOBXHCOJCT-AUUYWEPGSA-N 0 0 469.567 4.397 10 0 JIAERN O=C(Nc1nnc(-c2cccc(Cl)c2)s1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000035725532 569708762 /nfs/dbraw/zinc/70/87/62/569708762.db2.gz PFLAHTVGCFVGLA-HXUWFJFHSA-N 0 0 499.017 4.387 10 0 JIAERN CCN(CCN1C(=O)[C@@H](C)S[C@H]1c1cccc(C)c1)S(=O)(=O)c1cccc2cccnc21 ZINC000037439982 569790707 /nfs/dbraw/zinc/79/07/07/569790707.db2.gz KLVKSPMRYMOUNS-KOSHJBKYSA-N 0 0 469.632 4.217 10 0 JIAERN COC(=O)c1c2cc(C)c3ccccc3n2c(C(=O)c2ccc(OC)c(OC)c2)c1C(=O)OC ZINC000048544864 569846320 /nfs/dbraw/zinc/84/63/20/569846320.db2.gz PCGQDZGFJGGOTI-UHFFFAOYSA-N 0 0 461.470 4.222 10 0 JIAERN CCN(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(OC)c1)C1=CCCCC1 ZINC000012610219 195054110 /nfs/dbraw/zinc/05/41/10/195054110.db2.gz MNCIBXWBURIEQK-UHFFFAOYSA-N 0 0 489.601 4.441 10 0 JIAERN CCOc1cc(/C=C2\NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000096475878 130097551 /nfs/dbraw/zinc/09/75/51/130097551.db2.gz WCSJCMLERXTYEQ-ZSOIEALJSA-N 0 0 484.677 4.146 10 0 JIAERN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)c2cccc(N4CCNC4=O)c2)C3)c1 ZINC000014990870 518339123 /nfs/dbraw/zinc/33/91/23/518339123.db2.gz GHOPVEVFQXHOGP-JOCHJYFZSA-N 0 0 487.531 4.267 10 0 JIAERN CC(C)N(CC(=O)N1CC(=O)N(c2ccc(Cl)cc2)C1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000016613259 519635298 /nfs/dbraw/zinc/63/52/98/519635298.db2.gz FDDBQAVTABTTKG-UHFFFAOYSA-N 0 0 467.875 4.042 10 0 JIAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000033406054 520482889 /nfs/dbraw/zinc/48/28/89/520482889.db2.gz XFRWGAYRLQDVTD-UBXANZILSA-N 0 0 485.030 4.174 10 0 JIAERN CCN(CCN1C(=O)[C@@H](C)S[C@@H]1c1cccc(C)c1)S(=O)(=O)c1cccc2cccnc21 ZINC000037439985 521044444 /nfs/dbraw/zinc/04/44/44/521044444.db2.gz KLVKSPMRYMOUNS-HOYKHHGWSA-N 0 0 469.632 4.217 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3cc(C)ccc3C)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256569 521641801 /nfs/dbraw/zinc/64/18/01/521641801.db2.gz HAGFFIMLMVOSLN-UHFFFAOYSA-N 0 0 491.617 4.184 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccc(C)cc3)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000033256606 521641915 /nfs/dbraw/zinc/64/19/15/521641915.db2.gz HJVNZZATTKQZMW-QGZVFWFLSA-N 0 0 491.617 4.266 10 0 JIAERN CCS(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2c(F)cccc2Cl)CC1 ZINC000037399204 521667700 /nfs/dbraw/zinc/66/77/00/521667700.db2.gz FXCGXGCXGXOYDZ-UHFFFAOYSA-N 0 0 489.016 4.307 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CSC)cnc2n1C[C@H]1CCCO1 ZINC000014744594 521769367 /nfs/dbraw/zinc/76/93/67/521769367.db2.gz AVWADXYNQQCACK-VQIMIIECSA-N 0 0 482.606 4.418 10 0 JIAERN COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1nccs1)CC2 ZINC000014743140 523290360 /nfs/dbraw/zinc/29/03/60/523290360.db2.gz ASQAFEXADSSMHH-UHFFFAOYSA-N 0 0 478.618 4.132 10 0 JIAERN COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(C(F)(F)F)cc1 ZINC000014985136 523914541 /nfs/dbraw/zinc/91/45/41/523914541.db2.gz KGTNLONOYITDJT-PXNSSMCTSA-N 0 0 478.540 4.080 10 0 JIAERN CC[C@H](C)NC(=O)[C@H]1[C@H](c2ccc(NC(=O)C(C)C)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000036215329 523996670 /nfs/dbraw/zinc/99/66/70/523996670.db2.gz XOUFCWAZBNQEIE-USCONSEESA-N 0 0 455.530 4.397 10 0 JIAERN COc1ccc(CN2CCOCC2)cc1OCC[C@H]1CCCCN1C(=O)c1cccc(F)c1 ZINC000014996356 524035362 /nfs/dbraw/zinc/03/53/62/524035362.db2.gz HVKNKSDMZWARSC-HSZRJFAPSA-N 0 0 456.558 4.130 10 0 JIAERN COc1ccc(OC)c(C(=O)NCc2nnc(SCCc3ccccc3)n2CC(C)C)c1 ZINC000014883870 524806446 /nfs/dbraw/zinc/80/64/46/524806446.db2.gz KBBHBGQGPRJBTL-UHFFFAOYSA-N 0 0 454.596 4.216 10 0 JIAERN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NC3CCCC3)c3nc(-c4cccnc4)sc3C[C@H]12 ZINC000004260533 525855478 /nfs/dbraw/zinc/85/54/78/525855478.db2.gz NRKQTMRCAPAOGV-NWVKHJTRSA-N 0 0 469.651 4.070 10 0 biogenic JIAERN COc1cccc(C[C@@H](C2CCN(C(=O)c3ccc4nccnc4c3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000014993564 526072734 /nfs/dbraw/zinc/07/27/34/526072734.db2.gz PPGGWVCEWJTCNC-SANMLTNESA-N 0 0 498.583 4.467 10 0 JIAERN Cc1ccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c(C)c1 ZINC000014539559 526130901 /nfs/dbraw/zinc/13/09/01/526130901.db2.gz BODDSHUKKZJXNY-UHFFFAOYSA-N 0 0 493.611 4.266 10 0 JIAERN Cc1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)n1CCc1ccc(F)cc1 ZINC000002651421 526203997 /nfs/dbraw/zinc/20/39/97/526203997.db2.gz VQKJZKAAZOLANZ-MHZLTWQESA-N 0 0 459.521 4.063 10 0 JIAERN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000064978907 526351451 /nfs/dbraw/zinc/35/14/51/526351451.db2.gz ZPADNRHYDYTBCH-UHFFFAOYSA-N 0 0 454.546 4.264 10 0 JIAERN O=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3 ZINC000033251534 526405758 /nfs/dbraw/zinc/40/57/58/526405758.db2.gz URMLYCMGJOBIPV-UHFFFAOYSA-N 0 0 459.936 4.339 10 0 JIAERN Cc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)NCc3cccs3)c3ccccc3)cc2s1 ZINC000020414622 527149233 /nfs/dbraw/zinc/14/92/33/527149233.db2.gz LESMOYNYEWEPHZ-HXUWFJFHSA-N 0 0 457.602 4.002 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@@H](c1ccco1)C(F)(F)F)C2 ZINC000014985345 527282964 /nfs/dbraw/zinc/28/29/64/527282964.db2.gz OFGSBQLPIQXOEP-DJJJIMSYSA-N 0 0 477.464 4.082 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccncc1)C2 ZINC000014995544 527284139 /nfs/dbraw/zinc/28/41/39/527284139.db2.gz GYZXZGNHESFQIR-OFVILXPXSA-N 0 0 496.592 4.370 10 0 JIAERN Cn1nc(-c2ccccc2)c2c1nc(OCC(=O)NCc1ccc(F)cc1)cc2C(F)(F)F ZINC000046017236 527538088 /nfs/dbraw/zinc/53/80/88/527538088.db2.gz VXUSFJOIGOCKFA-UHFFFAOYSA-N 0 0 458.415 4.488 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N(C)c2cc(C)ccc2C)C[C@H]1C ZINC000002459401 554223002 /nfs/dbraw/zinc/22/30/02/554223002.db2.gz INPORNUDVBQZIA-CQSZACIVSA-N 0 0 451.386 4.189 10 0 JIAERN CCCCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1 ZINC000009830903 555531928 /nfs/dbraw/zinc/53/19/28/555531928.db2.gz QIADXWZKJPZOAF-IENJSVCTSA-N 0 0 465.641 4.264 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)N1CCc2ccccc2C1 ZINC000009831458 555533718 /nfs/dbraw/zinc/53/37/18/555533718.db2.gz WCKPDSGWODXKLH-UHFFFAOYSA-N 0 0 497.986 4.263 10 0 JIAERN Cc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)cc1 ZINC000009831530 555534083 /nfs/dbraw/zinc/53/40/83/555534083.db2.gz QYQLNBPEGCYXRN-UHFFFAOYSA-N 0 0 485.975 4.303 10 0 JIAERN Cc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@H]5C=C[C@@H](C2=O)C3C45)cc1C ZINC000020394630 555787504 /nfs/dbraw/zinc/78/75/04/555787504.db2.gz FJGBXHBDZDMJJD-KOIJVGOHSA-N 0 0 480.564 4.204 10 0 JIAERN C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 ZINC000011840637 555833524 /nfs/dbraw/zinc/83/35/24/555833524.db2.gz JXMBYVIBKVGDDJ-KSFYIVLOSA-N 0 0 485.989 4.298 10 0 JIAERN [NH3+]CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])CCCC1 ZINC000013817671 562996863 /nfs/dbraw/zinc/99/68/63/562996863.db2.gz BLIMBMNFPVTNFS-IBGZPJMESA-N 0 0 492.403 4.267 10 0 JIAERN O=S(=O)(Cc1ccccc1)N1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1 ZINC000015129924 563011259 /nfs/dbraw/zinc/01/12/59/563011259.db2.gz VXCADBXUOZOOIY-UHFFFAOYSA-N 0 0 450.589 4.010 10 0 JIAERN CO[C@@H]1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000033827949 563110983 /nfs/dbraw/zinc/11/09/83/563110983.db2.gz MYVXMYUGQJQBIV-JQPIIJRMSA-N 0 0 464.558 4.106 10 0 in-man JIAERN CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@@H](Oc3cccc(Cl)c3-c3nn[nH]n3)CC[C@H]2CN1 ZINC000038381027 563134020 /nfs/dbraw/zinc/13/40/20/563134020.db2.gz HPBRMCFZIGUGTK-ZMMAXQRCSA-N 0 0 461.994 4.025 10 0 investigational JIAERN COc1ccc(CN2CCCN(c3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 ZINC000034669524 569640751 /nfs/dbraw/zinc/64/07/51/569640751.db2.gz FMFYXKRSVWRQIA-UHFFFAOYSA-N 0 0 451.548 4.328 10 0 JIAERN COc1cccc(NC(=O)C2CCN(c3c4c(C)nsc4ncc3C(=O)N3CCCCC3)CC2)c1 ZINC000065301089 569671251 /nfs/dbraw/zinc/67/12/51/569671251.db2.gz IAWIIBHSMIOVSB-UHFFFAOYSA-N 0 0 493.633 4.490 10 0 JIAERN COc1cc(-c2coc3cc4c(cc3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O ZINC000071329759 569697092 /nfs/dbraw/zinc/69/70/92/569697092.db2.gz RDXLWAJRBPKMPD-HSZRJFAPSA-N 0 0 452.503 4.163 10 0 in-vitro JIAERN C[C@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O1 ZINC000035653248 569705863 /nfs/dbraw/zinc/70/58/63/569705863.db2.gz RYPRQSQRWYABQL-CXZWWHDOSA-N 0 0 460.482 4.430 10 0 in-vitro JIAERN CC1CCC2(CC1)OC[C@H](C(=O)NCc1cccnc1)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000035981565 569742728 /nfs/dbraw/zinc/74/27/28/569742728.db2.gz KNIXZBBNHUTNKP-NKTGRTDOSA-N 0 0 462.377 4.452 10 0 JIAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2Oc2ccc3c(c2)OCO3)C1 ZINC000035989789 569743910 /nfs/dbraw/zinc/74/39/10/569743910.db2.gz NCFFKNMRLLQBNP-IBGZPJMESA-N 0 0 489.528 4.388 10 0 JIAERN CC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3cccc(F)c3)[C@@H]2C(=O)NCc2ccccc2)cc1 ZINC000036220642 569757504 /nfs/dbraw/zinc/75/75/04/569757504.db2.gz YYLHYJWHLIVZTG-ZEQRLZLVSA-N 0 0 461.493 4.163 10 0 JIAERN CCCCc1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CCN(C(=O)c3ccco3)CC2)n1 ZINC000037378612 569784563 /nfs/dbraw/zinc/78/45/63/569784563.db2.gz UYXUCHCVHKZSCK-UHFFFAOYSA-N 0 0 462.529 4.161 10 0 JIAERN COc1ccccc1[C@@H]1CN(CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1 ZINC000039485335 569810059 /nfs/dbraw/zinc/81/00/59/569810059.db2.gz PKAMOZDAGIVCMT-MHZLTWQESA-N 0 0 468.557 4.233 10 0 JIAERN CCCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@H]2C(=O)NC2CC2)c1 ZINC000040406790 569827859 /nfs/dbraw/zinc/82/78/59/569827859.db2.gz WBMMTGWWMICUBJ-FGZHOGPDSA-N 0 0 455.942 4.419 10 0 JIAERN COc1ccc(C2C3=C(NC4=C2CN(C2CCCCC2)C4=O)C(=O)N(C2CCCCC2)C3)cc1 ZINC000048533421 569846215 /nfs/dbraw/zinc/84/62/15/569846215.db2.gz CRIYOJQTYDYAPJ-UHFFFAOYSA-N 0 0 461.606 4.240 10 0 JIAERN CCOC(=O)[C@H](Oc1ccccc1OC)[C@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 ZINC000238730478 570046903 /nfs/dbraw/zinc/04/69/03/570046903.db2.gz HZDAVWPNTDXBJO-AOYPEHQESA-N 0 0 482.529 4.336 10 0 JIAERN CCCCc1cc(C(=O)Nc2c(N)n(-c3ccc(C)cc3)c(=O)n(C)c2=O)cc(CCCC)c1O ZINC000001543888 194127858 /nfs/dbraw/zinc/12/78/58/194127858.db2.gz MVGJGFDLHXMKBK-UHFFFAOYSA-N 0 0 478.593 4.070 10 0 JIAERN CCc1ccc(-n2c3nnc(SCC(=O)N(C)C4CCCCC4)n3c3ccccc3c2=O)cc1 ZINC000003280402 194261691 /nfs/dbraw/zinc/26/16/91/194261691.db2.gz QFIUGSBMRBJJIU-UHFFFAOYSA-N 0 0 475.618 4.479 10 0 JIAERN Cc1cc(C)cc(-n2c3nnc(SCC(=O)N4CCC(C)CC4)n3c3ccccc3c2=O)c1 ZINC000003349168 194295189 /nfs/dbraw/zinc/29/51/89/194295189.db2.gz WVYFAGQPPDQEEP-UHFFFAOYSA-N 0 0 461.591 4.001 10 0 JIAERN C[C@@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)N(C)c1ccccc1 ZINC000003521904 194334801 /nfs/dbraw/zinc/33/48/01/194334801.db2.gz LTEXDOJADSOZRT-QGZVFWFLSA-N 0 0 455.543 4.177 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)N[C@@H]1CCCc2ccccc21 ZINC000003519322 194334821 /nfs/dbraw/zinc/33/48/21/194334821.db2.gz XDYGICSCMJJUEE-JOCHJYFZSA-N 0 0 481.581 4.319 10 0 JIAERN C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)[C@@H]1C ZINC000009403251 194741884 /nfs/dbraw/zinc/74/18/84/194741884.db2.gz UAGGFXQQPJQDAZ-MBOZVWFJSA-N 0 0 461.591 4.066 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCc1ccc(Cl)cc1 ZINC000009831311 194981313 /nfs/dbraw/zinc/98/13/13/194981313.db2.gz LDLDLQOAPNRWGF-UHFFFAOYSA-N 0 0 489.938 4.134 10 0 JIAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@H](C)CCc3ccccc3)cc12 ZINC000020617810 195189478 /nfs/dbraw/zinc/18/94/78/195189478.db2.gz HYNWYUCCWFWBFR-OAHLLOKOSA-N 0 0 494.642 4.461 10 0 JIAERN Cc1cnc(-n2ncc(C(=O)NCCc3cccnc3)c2-c2ccco2)nc1-c1ccc(F)cc1 ZINC000020914554 195246422 /nfs/dbraw/zinc/24/64/22/195246422.db2.gz MOPHNFYMVRLYJC-UHFFFAOYSA-N 0 0 468.492 4.404 10 0 JIAERN COc1ccccc1Cn1c(=O)c2sccc2nc1SCC(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000057478537 195343941 /nfs/dbraw/zinc/34/39/41/195343941.db2.gz PIXLMSXVEUNOLY-HZPDHXFCSA-N 0 0 457.621 4.112 10 0 JIAERN CC(C)Cn1cc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012456971 519499394 /nfs/dbraw/zinc/49/93/94/519499394.db2.gz YXPHJVCXOWTOGE-AREMUKBSSA-N 0 0 486.616 4.435 10 0 JIAERN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@@H](OC=O)C[C@@H]1O ZINC000077292826 519743094 /nfs/dbraw/zinc/74/30/94/519743094.db2.gz XMNLNTCBRUDGKU-FMLBJTEBSA-N 0 0 460.611 4.367 10 0 in-vitro JIAERN CC1(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)CCCCC1 ZINC000012197901 520211752 /nfs/dbraw/zinc/21/17/52/520211752.db2.gz FPBKNHNWLSGQNI-HHHXNRCGSA-N 0 0 469.601 4.278 10 0 JIAERN CCOc1cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Oc1nnnn1-c1ccccc1 ZINC000013729666 520730902 /nfs/dbraw/zinc/73/09/02/520730902.db2.gz BKGWPSAAOINIRB-HSZRJFAPSA-N 0 0 498.543 4.120 10 0 JIAERN CCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 ZINC000014990934 520976298 /nfs/dbraw/zinc/97/62/98/520976298.db2.gz WRVUHTHVTSPAGJ-UHFFFAOYSA-N 0 0 461.587 4.265 10 0 JIAERN CCN1C(=O)C[C@@](CC(=O)N(C)Cc2nc3c(s2)CCCC3)(c2cccc(C(F)(F)F)c2)C1=O ZINC000014884630 521523254 /nfs/dbraw/zinc/52/32/54/521523254.db2.gz QIWATBMPLCKVLW-QHCPKHFHSA-N 0 0 493.551 4.106 10 0 JIAERN CCCn1c2nnc(SCC(=O)Nc3ccccc3Cl)n2c2cc(Cl)ccc2c1=O ZINC000033255122 521641128 /nfs/dbraw/zinc/64/11/28/521641128.db2.gz JQBUDLGFDKJBAV-UHFFFAOYSA-N 0 0 462.362 4.492 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCC(C)C)cnc2n1CCc1ccccc1 ZINC000014753488 521766606 /nfs/dbraw/zinc/76/66/06/521766606.db2.gz NOVJYCHXGQJLLB-NRFANRHFSA-N 0 0 464.566 4.251 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3cnn(C)c3)cnc2n1CCC(C)C ZINC000014542196 521771989 /nfs/dbraw/zinc/77/19/89/521771989.db2.gz HLVWYSCFNVIXHT-UHFFFAOYSA-N 0 0 464.526 4.060 10 0 JIAERN COc1c2occc2c2c(c1OC)[C@H]1[C@@H](C(=O)O2)[C@H]2C(=O)Oc3c4ccoc4c(OC)c(OC)c3[C@@H]12 ZINC000014594577 521892443 /nfs/dbraw/zinc/89/24/43/521892443.db2.gz LRROJPIKHKKOOJ-KPWCQOOUSA-N 0 0 492.436 4.165 10 0 biogenic JIAERN COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1ccccc1C(F)(F)F)CC2 ZINC000020454563 522019525 /nfs/dbraw/zinc/01/95/25/522019525.db2.gz CIQXUFGIUYHGLX-MRXNPFEDSA-N 0 0 489.494 4.018 10 0 JIAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4cc(OC)ccc4OC)sc(=S)n3c2c1 ZINC000033251395 522178661 /nfs/dbraw/zinc/17/86/61/522178661.db2.gz KCEKAIMUDGAKIQ-UHFFFAOYSA-N 0 0 471.516 4.040 10 0 JIAERN CN(Cc1ccc2nccnc2c1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O ZINC000014878576 523285758 /nfs/dbraw/zinc/28/57/58/523285758.db2.gz BIPPDWOWEKZYGV-HHHXNRCGSA-N 0 0 490.991 4.271 10 0 JIAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2O)CN1Cc1ccccc1C(F)(F)F ZINC000039355178 523763698 /nfs/dbraw/zinc/76/36/98/523763698.db2.gz RAMJOHAHYJBKNH-UTKZUKDTSA-N 0 0 472.463 4.110 10 0 JIAERN C[C@H](CCc1ccco1)NC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000238 524257646 /nfs/dbraw/zinc/25/76/46/524257646.db2.gz CYWSWEKKMDGKND-MRXNPFEDSA-N 0 0 450.510 4.476 10 0 JIAERN Cc1ccc(CSc2nnc3n2c2cc(C(=O)NC4CCCCC4)ccc2c(=O)n3C)cc1 ZINC000033256856 524650439 /nfs/dbraw/zinc/65/04/39/524650439.db2.gz LMEPZFMYWGAYTO-UHFFFAOYSA-N 0 0 461.591 4.244 10 0 JIAERN COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)C3CC3)c(N3CCOCC3)nc2c1 ZINC000014994514 525626048 /nfs/dbraw/zinc/62/60/48/525626048.db2.gz NRMKHSJWOXCRTL-UHFFFAOYSA-N 0 0 463.553 4.200 10 0 JIAERN COc1cccc(C(=O)N(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C[C@@H]2CCCO2)c1 ZINC000014997240 525792871 /nfs/dbraw/zinc/79/28/71/525792871.db2.gz UFNDONZPFUISDU-NRFANRHFSA-N 0 0 479.577 4.148 10 0 JIAERN COc1cccc(C[C@H](C2CCN(C(=O)CCc3ccco3)CC2)N(C)C(=O)CCSC)c1 ZINC000012452659 526076609 /nfs/dbraw/zinc/07/66/09/526076609.db2.gz JWBHAEMGXUZTLG-XMMPIXPASA-N 0 0 472.651 4.282 10 0 JIAERN Cc1ccc(C(=O)Nc2cnc(N3CCC(CC[NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978905 526227929 /nfs/dbraw/zinc/22/79/29/526227929.db2.gz KYPRTBGRNNMGPF-UHFFFAOYSA-N 0 0 450.583 4.433 10 0 JIAERN O=C(NCc1ccccc1F)c1ccc2c(=O)[nH]c3c(-c4ccc(Br)cc4)nnn3c2c1 ZINC000033249254 526752799 /nfs/dbraw/zinc/75/27/99/526752799.db2.gz ZUYLQWIULCEVCS-UHFFFAOYSA-N 0 0 492.308 4.482 10 0 JIAERN O=C(Cc1ccc(N2CCNC2=O)cc1)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1 ZINC000012243875 527236443 /nfs/dbraw/zinc/23/64/43/527236443.db2.gz JNXMNQYOOISBMH-UHFFFAOYSA-N 0 0 486.620 4.100 10 0 JIAERN O=S(=O)(Nc1ccc(Br)cc1F)c1c[nH]c(-c2nnc(-c3ccccc3)o2)c1 ZINC000046914164 527247803 /nfs/dbraw/zinc/24/78/03/527247803.db2.gz HJEDUQHLAGKLNS-UHFFFAOYSA-N 0 0 463.288 4.434 10 0 JIAERN O=C(Nc1cccc(F)c1)C1CCN(c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)CC1 ZINC000033260105 527348701 /nfs/dbraw/zinc/34/87/01/527348701.db2.gz BEMKBKXGMFSPOK-UHFFFAOYSA-N 0 0 450.905 4.439 10 0 JIAERN O=C(Nc1cccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NC2CC2)c1)c1cccs1 ZINC000036217993 527373575 /nfs/dbraw/zinc/37/35/75/527373575.db2.gz JAIWDYXBZRKPEW-FCHUYYIVSA-N 0 0 479.533 4.480 10 0 JIAERN CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O ZINC000012099034 555906411 /nfs/dbraw/zinc/90/64/11/555906411.db2.gz OEIYHYSYASNPJI-XMMPIXPASA-N 0 0 471.601 4.445 10 0 JIAERN CC(C)=CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000004214732 562932723 /nfs/dbraw/zinc/93/27/23/562932723.db2.gz RIOSSPWEPWYRLD-SBQWKNPYSA-N 0 0 498.616 4.053 10 0 in-man JIAERN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc12 ZINC000028957637 563088520 /nfs/dbraw/zinc/08/85/20/563088520.db2.gz DKNHELJFXSXKQW-UHFFFAOYSA-N 0 0 488.979 4.490 10 0 JIAERN COc1cc(OC)c(NC(=O)C2CCN(C(=O)c3cccn3-c3cccnc3)CC2)cc1Cl ZINC000035396953 569687733 /nfs/dbraw/zinc/68/77/33/569687733.db2.gz IBIIJFUEUNEJKC-UHFFFAOYSA-N 0 0 468.941 4.034 10 0 JIAERN COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@@H](c3ccccc3OC)C2)cc1 ZINC000035947716 569734815 /nfs/dbraw/zinc/73/48/15/569734815.db2.gz HVBPZRGMXVKBFB-OAQYLSRUSA-N 0 0 463.559 4.215 10 0 JIAERN CCc1ccc(N2C(=O)[C@@H]3C=C[C@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)cc1 ZINC000036019160 569749780 /nfs/dbraw/zinc/74/97/80/569749780.db2.gz OZPTVKRYCQVKBN-ICFBRBJFSA-N 0 0 480.564 4.095 10 0 JIAERN Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)cc1 ZINC000036026406 569750773 /nfs/dbraw/zinc/75/07/73/569750773.db2.gz HNBQDTRKISKUDB-SANMLTNESA-N 0 0 453.586 4.171 10 0 JIAERN COc1ccccc1[C@H]1CN(CC(=O)N(C)Cc2ccc3nccnc3c2)Cc2ccccc2O1 ZINC000039485336 569810042 /nfs/dbraw/zinc/81/00/42/569810042.db2.gz PKAMOZDAGIVCMT-HHHXNRCGSA-N 0 0 468.557 4.233 10 0 JIAERN O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCCc1ccccc1 ZINC000002968696 194186242 /nfs/dbraw/zinc/18/62/42/194186242.db2.gz KERPHNBSSWGBPD-HSZRJFAPSA-N 0 0 486.572 4.467 10 0 JIAERN Cn1c2nnc(COC(=O)C3(Cc4nc5ccccc5s4)CCCC3)n2c2ccccc2c1=O ZINC000009960750 195039074 /nfs/dbraw/zinc/03/90/74/195039074.db2.gz SMUPPOJDZZILCX-UHFFFAOYSA-N 0 0 473.558 4.037 10 0 JIAERN O=C(Cn1c2c(-c3cccc(F)c3)sc(=S)n2c2ccccc2c1=O)NC[C@H]1CCCO1 ZINC000021353606 195296976 /nfs/dbraw/zinc/29/69/76/195296976.db2.gz BXXKVLUULJXRGR-MRXNPFEDSA-N 0 0 469.563 4.146 10 0 JIAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccccc3Cl)n2c2ccc(F)cc2c1=O ZINC000033255100 519490387 /nfs/dbraw/zinc/49/03/87/519490387.db2.gz YZLORGXSAFGBTO-UHFFFAOYSA-N 0 0 459.934 4.224 10 0 JIAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O ZINC000014978119 519901939 /nfs/dbraw/zinc/90/19/39/519901939.db2.gz FTLPOIFHULTKDU-HSZRJFAPSA-N 0 0 457.574 4.056 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256631 521641862 /nfs/dbraw/zinc/64/18/62/521641862.db2.gz CFFNCSXWZMVEOQ-UHFFFAOYSA-N 0 0 489.601 4.102 10 0 JIAERN CCNC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccccc1 ZINC000036215109 521745031 /nfs/dbraw/zinc/74/50/31/521745031.db2.gz XVKVGQNLXHYPBA-XZOQPEGZSA-N 0 0 461.493 4.276 10 0 JIAERN C[C@@H](CCc1ccco1)NC(=O)c1c(=O)n(-c2ccc(F)cc2)cc2c1CC(C)(C)CC2=O ZINC000065000235 524544562 /nfs/dbraw/zinc/54/45/62/524544562.db2.gz CYWSWEKKMDGKND-INIZCTEOSA-N 0 0 450.510 4.476 10 0 JIAERN COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004799925 525273821 /nfs/dbraw/zinc/27/38/21/525273821.db2.gz DRLFYTGDMZBQDT-BKMJKUGQSA-N 0 0 474.513 4.208 10 0 JIAERN COc1ccc([C@]2(O)c3c(O)c(/C=C/[C@@]4(C)CCC(C)(C)CO4)ccc3NC(=O)[C@H]2OC)cc1 ZINC000014638577 525446825 /nfs/dbraw/zinc/44/68/25/525446825.db2.gz CVWJKBJRSZXDIW-DCEQBZMCSA-N 0 0 467.562 4.212 10 0 JIAERN CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1cccc(F)c1)C2 ZINC000014886034 526151771 /nfs/dbraw/zinc/15/17/71/526151771.db2.gz GCPFXQLPJZNXKL-UHFFFAOYSA-N 0 0 463.578 4.308 10 0 JIAERN O=C(NCCc1ccccn1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1-c1ccco1 ZINC000014884599 526435482 /nfs/dbraw/zinc/43/54/82/526435482.db2.gz VJZNZGYEZPHBRZ-UHFFFAOYSA-N 0 0 462.513 4.055 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCc1ccc(Cl)cc1 ZINC000009831251 555532775 /nfs/dbraw/zinc/53/27/75/555532775.db2.gz IAHJJYNVFIAHOW-UHFFFAOYSA-N 0 0 485.975 4.037 10 0 JIAERN Cc1cc(C)cc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)c1 ZINC000009831376 555533523 /nfs/dbraw/zinc/53/35/23/555533523.db2.gz QJNXAZBHKHHCLB-UHFFFAOYSA-N 0 0 451.530 4.281 10 0 JIAERN Cc1cc(C)cc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c1 ZINC000009831425 555533827 /nfs/dbraw/zinc/53/38/27/555533827.db2.gz IKIVUFYVGDLSOE-UHFFFAOYSA-N 0 0 469.520 4.420 10 0 JIAERN Cc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1C ZINC000009831545 555534035 /nfs/dbraw/zinc/53/40/35/555534035.db2.gz SWVPPVSFACHUMD-UHFFFAOYSA-N 0 0 465.557 4.475 10 0 JIAERN CCc1ccccc1N1C(=O)[C@@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@H]4C=C[C@H](C1=O)C2C34 ZINC000020213486 555707846 /nfs/dbraw/zinc/70/78/46/555707846.db2.gz BCQNSNYEIMSSQX-YJASUKKPSA-N 0 0 480.564 4.095 10 0 JIAERN COCC(=O)N1CCC(O)(c2ccc3oc(C(=O)N4CCC[C@H](c5ccccc5)CC4)cc3c2)CC1 ZINC000011869179 555845675 /nfs/dbraw/zinc/84/56/75/555845675.db2.gz ISTSNNFAVXENLH-QFIPXVFZSA-N 0 0 490.600 4.299 10 0 JIAERN O=C(NCc1csc(Cc2ccccc2)n1)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 ZINC000011881087 555849300 /nfs/dbraw/zinc/84/93/00/555849300.db2.gz RIQSNKMXIQHFRL-UHFFFAOYSA-N 0 0 494.580 4.497 10 0 JIAERN COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)C3)nc1 ZINC000012167522 555933418 /nfs/dbraw/zinc/93/34/18/555933418.db2.gz BIYSHACUGZMLNO-LJQANCHMSA-N 0 0 470.447 4.216 10 0 JIAERN COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000035947599 569734601 /nfs/dbraw/zinc/73/46/01/569734601.db2.gz KTJBBHHPPUFJCJ-NRFANRHFSA-N 0 0 451.523 4.346 10 0 JIAERN COc1ccc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)NC(C)C)no2)cc1OC ZINC000036019188 569749764 /nfs/dbraw/zinc/74/97/64/569749764.db2.gz PKHAZKXMPSOMQT-UHFFFAOYSA-N 0 0 453.495 4.208 10 0 JIAERN COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043187 569754610 /nfs/dbraw/zinc/75/46/10/569754610.db2.gz WFAAVMJOLCKLMM-XDHUDOTRSA-N 0 0 455.599 4.298 10 0 JIAERN COc1cc(/C=C/C(=O)Nc2ccc(C#N)cc2I)cc(Cl)c1OC ZINC000048544645 569846336 /nfs/dbraw/zinc/84/63/36/569846336.db2.gz ATKXTWNWJDWBFJ-GQCTYLIASA-N 0 0 468.678 4.485 10 0 JIAERN Cc1cc(C(=O)CSCc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)c(C)n1C ZINC000002656146 194163367 /nfs/dbraw/zinc/16/33/67/194163367.db2.gz LCFXFLGMZNHERX-UHFFFAOYSA-N 0 0 451.596 4.162 10 0 JIAERN Cc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2n1-c1ccc(Br)cc1 ZINC000002926346 194171740 /nfs/dbraw/zinc/17/17/40/194171740.db2.gz OJCAZJQRJUMWIN-UHFFFAOYSA-N 0 0 456.340 4.076 10 0 JIAERN CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Br)cc3)C2=O)cc1 ZINC000003109844 194227000 /nfs/dbraw/zinc/22/70/00/194227000.db2.gz BADMTJBJIFCMNE-BOPFTXTBSA-N 0 0 489.347 4.301 10 0 JIAERN CCc1ccc(-n2c3nnc(SCC(=O)N(C(C)C)C(C)C)n3c3ccccc3c2=O)cc1 ZINC000003284262 194263752 /nfs/dbraw/zinc/26/37/52/194263752.db2.gz GVVAQOVWAMLPCZ-UHFFFAOYSA-N 0 0 463.607 4.333 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)c1c[nH]c2ccccc12 ZINC000003323371 194281830 /nfs/dbraw/zinc/28/18/30/194281830.db2.gz VHTRFUNUWJMXPR-UHFFFAOYSA-N 0 0 451.511 4.490 10 0 JIAERN Cc1ccc(CN(C)C(=O)CSc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)c(C)c1 ZINC000012608666 195052956 /nfs/dbraw/zinc/05/29/56/195052956.db2.gz VYRXPYKXNKOEGC-UHFFFAOYSA-N 0 0 477.634 4.458 10 0 JIAERN COc1ccc(S(=O)(=O)N(Cc2nccn2Cc2ccc(C(F)(F)F)cc2)C2CC2)cc1 ZINC000096279612 130023834 /nfs/dbraw/zinc/02/38/34/130023834.db2.gz LJSMTAWHMLQSGS-UHFFFAOYSA-N 0 0 465.497 4.312 10 0 JIAERN CCC[C@@]1(C2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000014887329 520956267 /nfs/dbraw/zinc/95/62/67/520956267.db2.gz YXHCUQYWFARBOM-VWLOTQADSA-N 0 0 487.597 4.081 10 0 JIAERN CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)n(-c2cccc(F)c2)n1 ZINC000023441538 521425097 /nfs/dbraw/zinc/42/50/97/521425097.db2.gz VGWOVQQSSNQPDZ-UHFFFAOYSA-N 0 0 464.541 4.160 10 0 JIAERN COc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C2 ZINC000012245147 521897112 /nfs/dbraw/zinc/89/71/12/521897112.db2.gz XXBFVLFGFAWLHI-UHFFFAOYSA-N 0 0 480.464 4.239 10 0 JIAERN COc1cc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc(OC)c1OC ZINC000020483984 521912568 /nfs/dbraw/zinc/91/25/68/521912568.db2.gz HIRJISJTEIFGMD-UHFFFAOYSA-N 0 0 456.502 4.094 10 0 JIAERN CCn1c2ncc(NCc3cc4ccccc4o3)cc2c(NC(=O)[C@H]2CCOC2)c1C(=O)OC ZINC000014535740 523297003 /nfs/dbraw/zinc/29/70/03/523297003.db2.gz RPTZSGORDQMTED-INIZCTEOSA-N 0 0 462.506 4.176 10 0 JIAERN CC[C@H](C)NC(=O)[C@@H]1[C@H](c2ccc(NC(=O)C(C)C)cc2)OC(=O)N1Cc1ccc(F)cc1 ZINC000036215324 523989401 /nfs/dbraw/zinc/98/94/01/523989401.db2.gz XOUFCWAZBNQEIE-SSKFGXFMSA-N 0 0 455.530 4.397 10 0 JIAERN COc1ccc(CN2CCOCC2)cc1OCC[C@@H]1CCCCN1C(=O)c1cccc(F)c1 ZINC000014996353 524035428 /nfs/dbraw/zinc/03/54/28/524035428.db2.gz HVKNKSDMZWARSC-QHCPKHFHSA-N 0 0 456.558 4.130 10 0 JIAERN COc1cccc([C@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1 ZINC000036045805 524181639 /nfs/dbraw/zinc/18/16/39/524181639.db2.gz KASBCPFCJRXTAU-PKTZIBPZSA-N 0 0 450.485 4.146 10 0 JIAERN COc1ccccc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC[C@H]2CCCO2)co1 ZINC000036072584 524440151 /nfs/dbraw/zinc/44/01/51/524440151.db2.gz XLGMTSDEVFKXPC-JOCHJYFZSA-N 0 0 488.588 4.318 10 0 JIAERN COc1ccccc1NC(=O)CSc1nnc2n1c1cc(Cl)ccc1c(=O)n2CC(C)C ZINC000033255126 524600107 /nfs/dbraw/zinc/60/01/07/524600107.db2.gz VMIKPMIBIFWMQE-UHFFFAOYSA-N 0 0 471.970 4.093 10 0 JIAERN Cc1ccc(CSc2nnc3n2c2ccccc2c(=O)n3CCC(=O)NC2CCCC2)cc1 ZINC000033292080 524650538 /nfs/dbraw/zinc/65/05/38/524650538.db2.gz QEQAQMSWFNOGRH-UHFFFAOYSA-N 0 0 461.591 4.094 10 0 JIAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2C(=O)NCc2ccccc2)c1 ZINC000036045285 524916214 /nfs/dbraw/zinc/91/62/14/524916214.db2.gz UGZUNXBCUHIQAC-RPWUZVMVSA-N 0 0 462.521 4.015 10 0 JIAERN COc1ccc(OC)c([C@H]2S[C@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037438104 524917728 /nfs/dbraw/zinc/91/77/28/524917728.db2.gz ZNKZEQZVKVUQFZ-PUAOIOHZSA-N 0 0 472.582 4.358 10 0 JIAERN C[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O1 ZINC000065748920 524938347 /nfs/dbraw/zinc/93/83/47/524938347.db2.gz RYPRQSQRWYABQL-MAUNHCGISA-N 0 0 460.482 4.430 10 0 in-vitro JIAERN Cc1cc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)ccc1Cl ZINC000036073253 525387619 /nfs/dbraw/zinc/38/76/19/525387619.db2.gz QFWGOGSHKBDDPE-IBGZPJMESA-N 0 0 468.941 4.187 10 0 JIAERN Cc1ccc(-n2c3nnc(SCCn4c5ccccc5oc4=O)n3c3ccccc3c2=O)c(C)c1 ZINC000012521508 525902844 /nfs/dbraw/zinc/90/28/44/525902844.db2.gz YMGNNPLAGQAHMV-UHFFFAOYSA-N 0 0 483.553 4.350 10 0 JIAERN C[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@@]1(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@H]21 ZINC000004236902 525915749 /nfs/dbraw/zinc/91/57/49/525915749.db2.gz VVOQUOYGZOPTET-CQQYJGINSA-N 0 0 467.606 4.464 10 0 JIAERN CSc1ccc(CNC(=O)c2nc3c(=O)n(Cc4ccc(C)cc4)c4cc(C)ccc4n3n2)cc1 ZINC000033115025 526002331 /nfs/dbraw/zinc/00/23/31/526002331.db2.gz XVEUAOHUBBRBFM-UHFFFAOYSA-N 0 0 483.597 4.361 10 0 JIAERN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 ZINC000014992046 526101063 /nfs/dbraw/zinc/10/10/63/526101063.db2.gz UOAXBTCBPBHDCA-PKTZIBPZSA-N 0 0 477.634 4.321 10 0 JIAERN O=C(CC1CCCCC1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000014976292 526360303 /nfs/dbraw/zinc/36/03/03/526360303.db2.gz QETQJWPAUAPFFD-HHHXNRCGSA-N 0 0 494.661 4.342 10 0 JIAERN Cc1nc2cnccc2n1-c1ccc(C(=O)N(C)[C@@H](CC(C)C)C(=O)Nc2ccccn2)cc1 ZINC000038806884 527182682 /nfs/dbraw/zinc/18/26/82/527182682.db2.gz WIPGCXJRBZAVBT-QHCPKHFHSA-N 0 0 456.550 4.249 10 0 JIAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)c21 ZINC000002494245 554227953 /nfs/dbraw/zinc/22/79/53/554227953.db2.gz UUHMLKYENFHWFM-UHFFFAOYSA-N 0 0 485.403 4.426 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCc1cccs1 ZINC000009831481 555533674 /nfs/dbraw/zinc/53/36/74/555533674.db2.gz JJOQXHJSLXQPTN-UHFFFAOYSA-N 0 0 477.977 4.056 10 0 JIAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccccc3CC)c21 ZINC000009841366 555544283 /nfs/dbraw/zinc/54/42/83/555544283.db2.gz DJKZUXDVWMCECG-UHFFFAOYSA-N 0 0 493.423 4.113 10 0 JIAERN CCOC(=O)c1sc(NC(=O)CSC2=N[C@H](c3ccccc3)CC(=O)N2)nc1-c1ccccc1 ZINC000020168264 555678856 /nfs/dbraw/zinc/67/88/56/555678856.db2.gz KZWLAZIMUXITKC-KRWDZBQOSA-N 0 0 494.598 4.276 10 0 JIAERN Cc1c[nH]c(C(=O)N2CCC3(C[C@@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000011880652 555848920 /nfs/dbraw/zinc/84/89/20/555848920.db2.gz WUHQGASPEUUQIX-XMMPIXPASA-N 0 0 456.590 4.299 10 0 JIAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1)N1CCC(c2ccccc2)CC1 ZINC000012242921 555946058 /nfs/dbraw/zinc/94/60/58/555946058.db2.gz YQKISHYJVRWNPY-NRFANRHFSA-N 0 0 457.574 4.068 10 0 JIAERN O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O ZINC000023360305 556048911 /nfs/dbraw/zinc/04/89/11/556048911.db2.gz FRNYQFSLADIKHH-WBYFNBFHSA-N 0 0 482.628 4.013 10 0 JIAERN O=C(Cn1nnc2ccccc21)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000000906004 562919506 /nfs/dbraw/zinc/91/95/06/562919506.db2.gz GFRIWMHUMRVBGE-SANMLTNESA-N 0 0 489.551 4.382 10 0 JIAERN Cc1cc(NC(=O)Nc2ncc(CCNc3cc(Nc4nc[nH]n4)ncn3)s2)c(C(F)(F)F)o1 ZINC000034285233 563112889 /nfs/dbraw/zinc/11/28/89/563112889.db2.gz KNTGXMNWVXZIMW-UHFFFAOYSA-N 0 0 494.463 4.014 10 0 in-vivo JIAERN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCN(C)CC1 ZINC000034685668 569645052 /nfs/dbraw/zinc/64/50/52/569645052.db2.gz DNSIVBQOTYSAAU-FTJBHMTQSA-N 0 0 495.639 4.277 10 0 JIAERN COc1ccc2c(c1)Oc1ccccc1N=C2N1CCCN(C(=O)COc2ccccc2)CC1 ZINC000034812975 569662067 /nfs/dbraw/zinc/66/20/67/569662067.db2.gz GWZXFLIAZWSHFP-UHFFFAOYSA-N 0 0 457.530 4.493 10 0 JIAERN Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2ccccc2)C1 ZINC000034900544 569670006 /nfs/dbraw/zinc/67/00/06/569670006.db2.gz GTYOXCKCBAKWAG-UXKZLEFRSA-N 0 0 473.617 4.104 10 0 JIAERN COc1cc(Cc2cnc(NC(=O)OC(C)(C)C)nc2NC(=O)OC(C)(C)C)cc(OC)c1O ZINC000077286696 569705470 /nfs/dbraw/zinc/70/54/70/569705470.db2.gz XPLGZFKYAQMIOD-UHFFFAOYSA-N 0 0 476.530 4.484 10 0 in-vitro JIAERN Cc1nnc(SCc2ccccc2C(=O)N2CCN(C)CC2)n1-c1cccc(C(F)(F)F)c1 ZINC000095538758 569726275 /nfs/dbraw/zinc/72/62/75/569726275.db2.gz IHUBQSIWADIJLH-UHFFFAOYSA-N 0 0 475.540 4.274 10 0 JIAERN O=C(CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2cccc(Cl)c2)on1)NCc1ccc(F)cc1 ZINC000036002541 569746280 /nfs/dbraw/zinc/74/62/80/569746280.db2.gz XJTBBHDJJSYPPX-NRFANRHFSA-N 0 0 485.943 4.462 10 0 JIAERN CCOC(=O)[C@@H](Oc1ccccc1OC)[C@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 ZINC000238730477 570046912 /nfs/dbraw/zinc/04/69/12/570046912.db2.gz HZDAVWPNTDXBJO-RSXGOPAZSA-N 0 0 482.529 4.336 10 0 JIAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(F)cc3)nc2N2CCCC[C@H]2C)C1 ZINC000245328324 570065676 /nfs/dbraw/zinc/06/56/76/570065676.db2.gz NCULHELLHGQSEO-MJGOQNOKSA-N 0 0 454.546 4.077 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)NCc1ccccc1Cl ZINC000003294802 194269470 /nfs/dbraw/zinc/26/94/70/194269470.db2.gz MKNGFEZNRNUYKX-UHFFFAOYSA-N 0 0 475.961 4.095 10 0 JIAERN COc1ccc(C)cc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003295638 194270182 /nfs/dbraw/zinc/27/01/82/194270182.db2.gz VCHSXXHNQVYTFN-UHFFFAOYSA-N 0 0 471.542 4.081 10 0 JIAERN COc1ccccc1Cn1c2nnc(Sc3ncnc4sccc43)n2c2ccccc2c1=O ZINC000003440093 194325225 /nfs/dbraw/zinc/32/52/25/194325225.db2.gz QQSHOLGUYIMNHQ-UHFFFAOYSA-N 0 0 472.555 4.257 10 0 JIAERN CCc1ccc(-n2c3nnc(SCC(=O)Nc4ccccc4OC)n3c3ccccc3c2=O)cc1 ZINC000003552611 194337207 /nfs/dbraw/zinc/33/72/07/194337207.db2.gz WZDDFOJOPKJHCJ-UHFFFAOYSA-N 0 0 485.569 4.335 10 0 JIAERN COc1ccc(-c2c(C)nn3c2nc(C)cc3N2CCC(C(=O)Nc3ccccn3)CC2)cc1OC ZINC000009694055 194898785 /nfs/dbraw/zinc/89/87/85/194898785.db2.gz GSJQTHHANXACCZ-UHFFFAOYSA-N 0 0 486.576 4.280 10 0 JIAERN CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12 ZINC000020641168 195192960 /nfs/dbraw/zinc/19/29/60/195192960.db2.gz BZCIYEZCJVMLRM-JQVVWYNYSA-N 0 0 475.408 4.211 10 0 JIAERN O=C(NCC1CCCCC1)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1 ZINC000021706931 195319918 /nfs/dbraw/zinc/31/99/18/195319918.db2.gz NELDJXZSLXORRS-QFIPXVFZSA-N 0 0 483.634 4.036 10 0 JIAERN CC(C)CN(Cc1cccn1C)C(=O)CN(C(=O)Nc1cccc(Br)c1)C1CC1 ZINC000016463250 519718606 /nfs/dbraw/zinc/71/86/06/519718606.db2.gz AQMGEFRMJUFGPG-UHFFFAOYSA-N 0 0 461.404 4.469 10 0 JIAERN CC1(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)CCCCC1 ZINC000012197911 520212868 /nfs/dbraw/zinc/21/28/68/520212868.db2.gz FPBKNHNWLSGQNI-MHZLTWQESA-N 0 0 469.601 4.278 10 0 JIAERN CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC(C)C)c(OC)c4)c(=O)n3n2)cc1 ZINC000002520499 520822520 /nfs/dbraw/zinc/82/25/20/520822520.db2.gz LRPHFFHREBZXDR-JCMHNJIXSA-N 0 0 465.575 4.198 10 0 JIAERN CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCC(C)C)CCC3)cc2)cc1 ZINC000033277482 521217470 /nfs/dbraw/zinc/21/74/70/521217470.db2.gz HLFLQYFPOLSFTE-UHFFFAOYSA-N 0 0 471.623 4.420 10 0 JIAERN CCOC(=O)c1cc(-c2ccc(CC)cc2)n(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000023443244 521422931 /nfs/dbraw/zinc/42/29/31/521422931.db2.gz PBDLDSOGUWHDOD-UHFFFAOYSA-N 0 0 475.545 4.495 10 0 JIAERN CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000002459403 521488772 /nfs/dbraw/zinc/48/87/72/521488772.db2.gz UYMTVZJBBCFWOX-GFCCVEGCSA-N 0 0 455.349 4.101 10 0 JIAERN CCCn1c2nnc(SCC(=O)Nc3ccc(C)cc3Cl)n2c2ccc(F)cc2c1=O ZINC000033255085 521641257 /nfs/dbraw/zinc/64/12/57/521641257.db2.gz DYTKKWQBTRLQBD-UHFFFAOYSA-N 0 0 459.934 4.286 10 0 JIAERN COCCOc1nc(-c2cccc(OC)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1 ZINC000037396528 521751217 /nfs/dbraw/zinc/75/12/17/521751217.db2.gz KGBYNRSIEIUEBT-UHFFFAOYSA-N 0 0 462.481 4.360 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccccn3)cnc2n1CCc1ccccc1 ZINC000014742477 521767064 /nfs/dbraw/zinc/76/70/64/521767064.db2.gz VJGYIDQJFMQFJR-HSZRJFAPSA-N 0 0 499.571 4.190 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCCC(C)C)cnc2n1CCc1ccccc1 ZINC000014747041 521768563 /nfs/dbraw/zinc/76/85/63/521768563.db2.gz KWDOFSQCMMPKPS-HXUWFJFHSA-N 0 0 478.593 4.499 10 0 JIAERN COc1cc(-c2nc3ccccc3c(=O)n2[C@H](CC(C)C)C(=O)N2CCCC2)cc(OC)c1OC ZINC000033885437 521906901 /nfs/dbraw/zinc/90/69/01/521906901.db2.gz KLPWWRUJIMLFBC-OAQYLSRUSA-N 0 0 479.577 4.299 10 0 JIAERN COCc1ccc(C(=O)NCc2nc(-c3cccc(NC(=O)C4CCOCC4)c3)oc2C)s1 ZINC000014992452 522958053 /nfs/dbraw/zinc/95/80/53/522958053.db2.gz LVKPUNCRFNNNSA-UHFFFAOYSA-N 0 0 469.563 4.153 10 0 JIAERN COc1cc2c(cc1OC)CN(C(=O)CN1Cc3ccccc3O[C@@H](c3ccsc3)C1)CC2 ZINC000014976993 523025002 /nfs/dbraw/zinc/02/50/02/523025002.db2.gz BUBAIQGRGQAYPU-RUZDIDTESA-N 0 0 464.587 4.286 10 0 JIAERN COc1cccc([C@@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)NCc2ccc(F)cc2)c1 ZINC000036045804 524122781 /nfs/dbraw/zinc/12/27/81/524122781.db2.gz KASBCPFCJRXTAU-GOTSBHOMSA-N 0 0 450.485 4.146 10 0 JIAERN COc1cccc([C@]2(CC(=O)N(C)Cc3cccc4ncccc34)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000014883197 524191865 /nfs/dbraw/zinc/19/18/65/524191865.db2.gz WVRJNGDHRCTQCT-LJAQVGFWSA-N 0 0 485.584 4.231 10 0 JIAERN Cc1cc(C)n(CC(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)n1 ZINC000014882722 524509326 /nfs/dbraw/zinc/50/93/26/524509326.db2.gz UMNDZMPMEYAPGJ-UHFFFAOYSA-N 0 0 487.560 4.187 10 0 JIAERN Cc1cccc(N2CCN(C(=O)c3ccc4c(=O)[nH]c5c(-c6ccccc6F)nnn5c4c3)CC2)c1C ZINC000021867397 524552463 /nfs/dbraw/zinc/55/24/63/524552463.db2.gz WIJILHXDUPBNPN-UHFFFAOYSA-N 0 0 496.546 4.368 10 0 JIAERN COc1ccccc1OCC(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 ZINC000012457467 524657081 /nfs/dbraw/zinc/65/70/81/524657081.db2.gz AOKAYTDMPYVRFU-RUZDIDTESA-N 0 0 487.600 4.091 10 0 JIAERN COc1ccc(OC)c(CN(Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073354 524824751 /nfs/dbraw/zinc/82/47/51/524824751.db2.gz UHBSHUPBSKFAGE-CVDCTZTESA-N 0 0 479.577 4.364 10 0 JIAERN Cc1ccc(-c2nccc(N3CCC[C@H](C(=O)Nc4ccc(N5CCOCC5)cc4)C3)n2)cc1 ZINC000064928991 525835458 /nfs/dbraw/zinc/83/54/58/525835458.db2.gz WOUWZSROSVKNRA-QFIPXVFZSA-N 0 0 457.578 4.144 10 0 JIAERN COc1cccc(C[C@H](C2CCN(C(=O)CCc3ccco3)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000014962870 526076511 /nfs/dbraw/zinc/07/65/11/526076511.db2.gz FEHCSHJQZGPEFI-AREMUKBSSA-N 0 0 475.589 4.238 10 0 JIAERN O=C(c1cccc(I)c1Br)N1CCC2(CC1)SCCS2 ZINC000042750310 526768367 /nfs/dbraw/zinc/76/83/67/526768367.db2.gz ACXXEVLIUNQKOB-UHFFFAOYSA-N 0 0 484.222 4.466 10 0 JIAERN O=C(c1ccccn1)N1CCc2c(cc(-c3cccc(Cl)c3)c(=O)n2Cc2cccnc2)C1 ZINC000020149180 526815305 /nfs/dbraw/zinc/81/53/05/526815305.db2.gz BJIBIJMSHGJUKR-UHFFFAOYSA-N 0 0 456.933 4.206 10 0 JIAERN NC(=O)c1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)cc1 ZINC000033251469 527066097 /nfs/dbraw/zinc/06/60/97/527066097.db2.gz UQMXOLSPUIQSFP-UHFFFAOYSA-N 0 0 475.349 4.098 10 0 JIAERN O=S(=O)(CCOc1ccc(Cl)cc1)c1nnc2n(CCOc3ccccc3)c3ccccc3n21 ZINC000033373647 527177846 /nfs/dbraw/zinc/17/78/46/527177846.db2.gz LCPBXZWVAXMYLT-UHFFFAOYSA-N 0 0 496.976 4.269 10 0 JIAERN O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 ZINC000014879945 527189432 /nfs/dbraw/zinc/18/94/32/527189432.db2.gz VAGBCYIALIKFKW-CCLHPLFOSA-N 0 0 476.573 4.490 10 0 JIAERN O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)NC3CCCCC3)CO[C@H]12 ZINC000004235569 527251954 /nfs/dbraw/zinc/25/19/54/527251954.db2.gz JPZYXJCJLBLVAG-OLKYXYMISA-N 0 0 497.617 4.359 10 0 JIAERN [NH3+][C@@H](Cc1ccc(Br)cc1)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071613404 527335011 /nfs/dbraw/zinc/33/50/11/527335011.db2.gz MGBLEUBYFAUBBK-GOTSBHOMSA-N 0 0 480.358 4.375 10 0 JIAERN O=C(Nc1cccc2ccccc21)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12 ZINC000005434006 527383352 /nfs/dbraw/zinc/38/33/52/527383352.db2.gz VRWLAOFHYBWBNV-OLKYXYMISA-N 0 0 460.534 4.483 10 0 biogenic JIAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)cc3Br)c21 ZINC000009777388 555495870 /nfs/dbraw/zinc/49/58/70/555495870.db2.gz ITHGJYLTPMMZAR-UHFFFAOYSA-N 0 0 488.201 4.230 10 0 JIAERN CCCCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1 ZINC000009830904 555531879 /nfs/dbraw/zinc/53/18/79/555531879.db2.gz QIADXWZKJPZOAF-DXRVJIQQSA-N 0 0 465.641 4.264 10 0 JIAERN C/C=C(\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)n2ccc(COC(=O)/C(=C/C)COC(=O)C=C(C)C)c21 ZINC000004098697 560195963 /nfs/dbraw/zinc/19/59/63/560195963.db2.gz DZBWFFPQOFEYIE-LSKSLASESA-N 0 0 473.522 4.003 10 0 in-vitro JIAERN COc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccc(Cl)cc4)o3)CC2)c1 ZINC000009117880 562955477 /nfs/dbraw/zinc/95/54/77/562955477.db2.gz JWNXCMWPZZKTFU-WJOKGBTCSA-N 0 0 458.967 4.212 10 0 JIAERN Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c4ccccc4[nH]c32)no1 ZINC000043204131 563168700 /nfs/dbraw/zinc/16/87/00/563168700.db2.gz NTIFDLOQPKMIJK-AMGIVPHBSA-N 0 0 494.534 4.301 10 0 JIAERN CC[C@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O ZINC000035883350 569720041 /nfs/dbraw/zinc/72/00/41/569720041.db2.gz WZRMQIWZKMXQMX-JOCHJYFZSA-N 0 0 458.514 4.296 10 0 JIAERN COCCCN(Cc1nc2sc(C(C)C)cc2c(=O)[nH]1)C[C@@H](O)COc1ccc(Cl)cc1 ZINC000036313125 569760653 /nfs/dbraw/zinc/76/06/53/569760653.db2.gz BBKVQUFXXCMYNK-QGZVFWFLSA-N 0 0 480.030 4.040 10 0 JIAERN CC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCOCC4)o3)cc2[C@@H]1c1ccccc1 ZINC000037606759 569798989 /nfs/dbraw/zinc/79/89/89/569798989.db2.gz PVVXLEWWTBOFTB-MHZLTWQESA-N 0 0 488.584 4.461 10 0 JIAERN O=C(/N=c1\sccn1[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1cccc(Cl)c1 ZINC000040388593 569824486 /nfs/dbraw/zinc/82/44/86/569824486.db2.gz SMHNYIGTCGOLKG-HZYJKNPPSA-N 0 0 451.935 4.443 10 0 JIAERN COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@H]1[C@H](C(=O)NCc1cccc(F)c1)C2 ZINC000230130014 570045621 /nfs/dbraw/zinc/04/56/21/570045621.db2.gz AFIWTPPCRAVVHJ-BVAGGSTKSA-N 0 0 475.564 4.027 10 0 JIAERN COC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2cccc(C)c2)ccc1N1CCOCC1 ZINC000001029006 194005510 /nfs/dbraw/zinc/00/55/10/194005510.db2.gz BABLNUYRHUZLPN-UHFFFAOYSA-N 0 0 490.604 4.413 10 0 JIAERN CC(=O)c1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000003359861 194299593 /nfs/dbraw/zinc/29/95/93/194299593.db2.gz IQEZQTOKCQEDNM-UHFFFAOYSA-N 0 0 497.580 4.334 10 0 JIAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c21 ZINC000003654966 194351615 /nfs/dbraw/zinc/35/16/15/194351615.db2.gz QGOFSLWJHZBMDO-UHFFFAOYSA-N 0 0 477.424 4.002 10 0 JIAERN Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3nc4ccccc4s3)c2=O)c(C)c1 ZINC000057493217 195347941 /nfs/dbraw/zinc/34/79/41/195347941.db2.gz KEEMFXOFAKJHNI-UHFFFAOYSA-N 0 0 462.556 4.079 10 0 JIAERN CC(C)(C)c1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C3=O)CC2)cc1 ZINC000064950789 519042999 /nfs/dbraw/zinc/04/29/99/519042999.db2.gz LPJSEGGQLUFCPX-UHFFFAOYSA-N 0 0 455.624 4.075 10 0 JIAERN CC(C)NC(=O)CCn1c2nnc(SCc3ccc(F)cc3Cl)n2c2ccccc2c1=O ZINC000033291995 519704615 /nfs/dbraw/zinc/70/46/15/519704615.db2.gz RNIBNRNXKYSNDG-UHFFFAOYSA-N 0 0 473.961 4.044 10 0 JIAERN CCN(CC)c1ccc(C(=O)Nn2cc(C(=O)Nc3cccc(OC)c3)c3ccccc3c2=O)cc1 ZINC000004734087 520889318 /nfs/dbraw/zinc/88/93/18/520889318.db2.gz VKDCFVHQVWXYCQ-UHFFFAOYSA-N 0 0 484.556 4.493 10 0 JIAERN CCOc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccc(C(=O)OC)cc23)cc1 ZINC000033251409 521122166 /nfs/dbraw/zinc/12/21/66/521122166.db2.gz AUZHZQCDUFQGBM-UHFFFAOYSA-N 0 0 455.517 4.422 10 0 JIAERN CCC[C@]1(C2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000014887332 521314907 /nfs/dbraw/zinc/31/49/07/521314907.db2.gz YXHCUQYWFARBOM-RUZDIDTESA-N 0 0 487.597 4.081 10 0 JIAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1OC)C(=O)Nc1ccc(OC)cc1 ZINC000034835737 521540811 /nfs/dbraw/zinc/54/08/11/521540811.db2.gz KMYYVEBTYJMMQH-SANMLTNESA-N 0 0 476.577 4.381 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCCC(C)C)cnc2n1CCc1ccccc1 ZINC000014747042 521767265 /nfs/dbraw/zinc/76/72/65/521767265.db2.gz KWDOFSQCMMPKPS-FQEVSTJZSA-N 0 0 478.593 4.499 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCCC(C)C)cnc2n1Cc1ccccc1 ZINC000014535466 521767337 /nfs/dbraw/zinc/76/73/37/521767337.db2.gz DIEQRVVUOFNEHK-OAQYLSRUSA-N 0 0 464.566 4.447 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@H](C)CC(F)(F)F)cnc2n1C ZINC000014747130 521770903 /nfs/dbraw/zinc/77/09/03/521770903.db2.gz DLSCZYSEMNDNBQ-GFCCVEGCSA-N 0 0 464.444 4.374 10 0 JIAERN COCCn1c2ncc(NC3Cc4ccccc4C3)cc2c(NC(=O)Cc2ccccc2)c1C(=O)OC ZINC000014743484 522076403 /nfs/dbraw/zinc/07/64/03/522076403.db2.gz OCTULBUSXFNGSX-UHFFFAOYSA-N 0 0 498.583 4.230 10 0 JIAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCc3ccccc3Cl)nnc1n(C)c2=O ZINC000033256746 522220340 /nfs/dbraw/zinc/22/03/40/522220340.db2.gz UVCIGTRFOPYZRH-CYBMUJFWSA-N 0 0 455.971 4.055 10 0 JIAERN COCc1c(C(=O)N[C@@H](c2ccncc2)c2ccc(C)cc2)cnn1-c1nccc(-c2ccco2)n1 ZINC000014975983 522899753 /nfs/dbraw/zinc/89/97/53/522899753.db2.gz KRPLPGDLTILCJP-RUZDIDTESA-N 0 0 480.528 4.292 10 0 JIAERN COc1ccc(-n2c3nnc(S[C@H](C)C(=O)N(C)c4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000008725837 523324909 /nfs/dbraw/zinc/32/49/09/523324909.db2.gz HEEHJNHUSMFZAW-QGZVFWFLSA-N 0 0 485.569 4.186 10 0 JIAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)CN1Cc1ccc(SC)cc1 ZINC000014965318 523763338 /nfs/dbraw/zinc/76/33/38/523763338.db2.gz XTCJLICRJJLRBS-GCJKJVERSA-N 0 0 451.592 4.053 10 0 JIAERN CCc1ccc(OC[C@H](O)CSc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)cc1 ZINC000012513763 524007146 /nfs/dbraw/zinc/00/71/46/524007146.db2.gz GBCLXXOCZUVQFG-IBGZPJMESA-N 0 0 466.607 4.185 10 0 JIAERN COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4cccc(C)c4)C3)CCC(=O)N2)c(F)c1 ZINC000014883140 524158818 /nfs/dbraw/zinc/15/88/18/524158818.db2.gz UHPUHLPEVHUYFJ-RBTNQOKQSA-N 0 0 482.596 4.432 10 0 JIAERN COc1cccc2c1OCCCN(C(=O)c1cn(C3CCCC3)cc(C(=O)N3CCCCC3)c1=O)C2 ZINC000012456724 524235213 /nfs/dbraw/zinc/23/52/13/524235213.db2.gz ITKLZQGAADMBHX-UHFFFAOYSA-N 0 0 493.604 4.023 10 0 JIAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCc2ccccc2)c1 ZINC000036045286 524896990 /nfs/dbraw/zinc/89/69/90/524896990.db2.gz UGZUNXBCUHIQAC-BJKOFHAPSA-N 0 0 462.521 4.015 10 0 JIAERN CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)Cc2c(C)noc2C)CC1 ZINC000014976933 525368261 /nfs/dbraw/zinc/36/82/61/525368261.db2.gz GUCAZHIQWQCPDG-HSZRJFAPSA-N 0 0 475.630 4.034 10 0 JIAERN COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4nc5ccccc5[nH]4)CC3)C2=O)c1 ZINC000014751326 525928864 /nfs/dbraw/zinc/92/88/64/525928864.db2.gz ZTLUVVGVDZXENX-UHFFFAOYSA-N 0 0 489.620 4.417 10 0 JIAERN Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 ZINC000014992053 526101128 /nfs/dbraw/zinc/10/11/28/526101128.db2.gz UOAXBTCBPBHDCA-XZOQPEGZSA-N 0 0 477.634 4.321 10 0 JIAERN Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 ZINC000014992048 526101569 /nfs/dbraw/zinc/10/15/69/526101569.db2.gz UOAXBTCBPBHDCA-DHIUTWEWSA-N 0 0 477.634 4.321 10 0 JIAERN O=C(c1ccc2c(=O)[nH]c3c(-c4ccc(Cl)cc4)nnn3c2c1)N1CCN(Cc2ccccc2)CC1 ZINC000021867316 526720766 /nfs/dbraw/zinc/72/07/66/526720766.db2.gz ZBFSRDFNHLBDHA-UHFFFAOYSA-N 0 0 498.974 4.262 10 0 JIAERN Cc1nc(NC(=O)c2cccc(-n3cnnn3)c2)sc1Cc1ccc(Br)cc1 ZINC000036639868 526993662 /nfs/dbraw/zinc/99/36/62/526993662.db2.gz TURVXLVHNLBUFX-UHFFFAOYSA-N 0 0 455.341 4.033 10 0 JIAERN O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H](c2ccc(F)cc2)C1 ZINC000014879944 527189370 /nfs/dbraw/zinc/18/93/70/527189370.db2.gz VAGBCYIALIKFKW-NFQMXDRXSA-N 0 0 476.573 4.490 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N(C)c2cc(C)ccc2C)C[C@@H]1C ZINC000002459399 554223005 /nfs/dbraw/zinc/22/30/05/554223005.db2.gz INPORNUDVBQZIA-AWEZNQCLSA-N 0 0 451.386 4.189 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)Nc1cccc(Cl)c1 ZINC000009831377 555533465 /nfs/dbraw/zinc/53/34/65/555533465.db2.gz UUENCEUBCMYNSI-UHFFFAOYSA-N 0 0 457.921 4.317 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCc1ccc(F)cc1 ZINC000009831504 555534139 /nfs/dbraw/zinc/53/41/39/555534139.db2.gz UBULVYQVQSPWNR-UHFFFAOYSA-N 0 0 489.938 4.134 10 0 JIAERN CCOC(=O)c1ccccc1NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC ZINC000020353023 555780840 /nfs/dbraw/zinc/78/08/40/555780840.db2.gz KFSXJKIUVUBXHR-NKPLSRDGSA-N 0 0 466.578 4.179 10 0 JIAERN C[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 ZINC000011840634 555833556 /nfs/dbraw/zinc/83/35/56/555833556.db2.gz JXMBYVIBKVGDDJ-OPAMFIHVSA-N 0 0 485.989 4.298 10 0 JIAERN CCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]21C ZINC000004536867 562933561 /nfs/dbraw/zinc/93/35/61/562933561.db2.gz CBGUOGMQLZIXBE-KOFOMIOLSA-N 0 0 466.977 4.103 10 0 JIAERN Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2 ZINC000006497083 562937335 /nfs/dbraw/zinc/93/73/35/562937335.db2.gz WXIIMGMKPKXCJW-VWLOTQADSA-N 0 0 486.601 4.238 10 0 JIAERN CCn1cc(C(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)c2ccccc21 ZINC000057291708 569595832 /nfs/dbraw/zinc/59/58/32/569595832.db2.gz SGFIVNMXPXBQMA-UHFFFAOYSA-N 0 0 451.527 4.085 10 0 JIAERN Cc1nc2ccc(C(=O)N3CCC4(CCC(=O)N4OCc4ccccc4F)CC3)cc2nc1C ZINC000072121018 569699716 /nfs/dbraw/zinc/69/97/16/569699716.db2.gz XPRDDZJDMSYHGF-UHFFFAOYSA-N 0 0 462.525 4.115 10 0 JIAERN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3C)C2=O)cc1 ZINC000035638307 569705721 /nfs/dbraw/zinc/70/57/21/569705721.db2.gz GVNXWZTVFLOLHA-HMMYKYKNSA-N 0 0 467.616 4.000 10 0 JIAERN COc1ccc(C(=O)N(CC(=O)N(Cc2ccco2)Cc2ccccc2)C[C@@H]2CCCO2)cc1 ZINC000035767212 569709951 /nfs/dbraw/zinc/70/99/51/569709951.db2.gz HXVAIUMVVLHSQS-VWLOTQADSA-N 0 0 462.546 4.138 10 0 JIAERN Cc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3cccnc3)no2)cc1C ZINC000036001626 569745964 /nfs/dbraw/zinc/74/59/64/569745964.db2.gz WOKUBAFZUZRBJK-QHCPKHFHSA-N 0 0 454.530 4.011 10 0 JIAERN COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043188 569754628 /nfs/dbraw/zinc/75/46/28/569754628.db2.gz WFAAVMJOLCKLMM-OSPHWJPCSA-N 0 0 455.599 4.298 10 0 JIAERN Cc1ccc(C)c(Cc2c(C)nc(C)nc2N2CCN(C[C@H](O)COc3ccccc3C)CC2)c1 ZINC000036340298 569763692 /nfs/dbraw/zinc/76/36/92/569763692.db2.gz LOHHPDIARLFBHI-SANMLTNESA-N 0 0 474.649 4.171 10 0 JIAERN O=C(/C=C/c1ccccc1)N(Cc1ccc(F)cc1)c1cccc(CC(=O)N2CCOCC2)c1 ZINC000037601414 569797356 /nfs/dbraw/zinc/79/73/56/569797356.db2.gz YLSQEVDIKPFXMQ-SDNWHVSQSA-N 0 0 458.533 4.474 10 0 JIAERN CCCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@H]2C(=O)NC2CC2)c1 ZINC000040406793 569827733 /nfs/dbraw/zinc/82/77/33/569827733.db2.gz WBMMTGWWMICUBJ-YADHBBJMSA-N 0 0 455.942 4.419 10 0 JIAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c2c(ccc1Br)OCO2 ZINC000048545652 569846421 /nfs/dbraw/zinc/84/64/21/569846421.db2.gz CPQAAVKWQMCCSY-IBGZPJMESA-N 0 0 462.340 4.345 10 0 JIAERN O=C(NC1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NC3CCCC3)cc12 ZINC000002957496 194180570 /nfs/dbraw/zinc/18/05/70/194180570.db2.gz SNHZJKYXQYIIMQ-UHFFFAOYSA-N 0 0 456.593 4.329 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1cccc(Cl)c1 ZINC000003294579 194269468 /nfs/dbraw/zinc/26/94/68/194269468.db2.gz MDFBJVVKNBZVTE-UHFFFAOYSA-N 0 0 461.934 4.418 10 0 JIAERN COC(=O)c1ccc(CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)o1 ZINC000003492156 194332921 /nfs/dbraw/zinc/33/29/21/194332921.db2.gz OPMPPEIBOYBJRG-UHFFFAOYSA-N 0 0 460.515 4.073 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)Nc1ccc(F)c(F)c1 ZINC000009831318 194981283 /nfs/dbraw/zinc/98/12/83/194981283.db2.gz IYGPSYLQPSPGTA-UHFFFAOYSA-N 0 0 477.446 4.081 10 0 JIAERN CC(C)CCn1c2nnc(CCC(=O)NCCc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000009968953 195041948 /nfs/dbraw/zinc/04/19/48/195041948.db2.gz ONBMVSKXWARCJL-UHFFFAOYSA-N 0 0 465.985 4.035 10 0 JIAERN COc1cc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)ccc1OC(C)C ZINC000021262506 195292332 /nfs/dbraw/zinc/29/23/32/195292332.db2.gz CEYOUMWJYZQHLM-UHFFFAOYSA-N 0 0 473.621 4.157 10 0 JIAERN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O ZINC000091353076 518835931 /nfs/dbraw/zinc/83/59/31/518835931.db2.gz TXEBQZXKELBWGU-INIZCTEOSA-N 0 0 459.340 4.181 10 0 JIAERN CC(C)Cn1c2nnc(SCc3ccc(F)cc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256685 519491142 /nfs/dbraw/zinc/49/11/42/519491142.db2.gz DIVVGHJQLVFLGL-UHFFFAOYSA-N 0 0 467.570 4.270 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)C[C@@H]1C ZINC000004759463 519638923 /nfs/dbraw/zinc/63/89/23/519638923.db2.gz HQPIJYVANWSDHN-DJJJIMSYSA-N 0 0 463.397 4.103 10 0 JIAERN CCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1 ZINC000021707068 520656396 /nfs/dbraw/zinc/65/63/96/520656396.db2.gz XFOUILOKLWVISP-HSZRJFAPSA-N 0 0 497.661 4.135 10 0 JIAERN CCOc1ccc(N2C(=O)c3cc(C4CC4)nn3C[C@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000021852405 521041349 /nfs/dbraw/zinc/04/13/49/521041349.db2.gz KCSWHFHUCADBSQ-AREMUKBSSA-N 0 0 450.583 4.417 10 0 JIAERN CCCCc1ccc(C(=O)N2CCN(C(=O)Cc3noc(-c4ccccc4C)n3)C[C@H]2C)cc1 ZINC000016612008 521268894 /nfs/dbraw/zinc/26/88/94/521268894.db2.gz ADPJJEMQSUKAJO-HXUWFJFHSA-N 0 0 460.578 4.303 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(F)cc3)cnc2n1C ZINC000014745836 521769961 /nfs/dbraw/zinc/76/99/61/521769961.db2.gz QACMMFPHPYVVPN-UHFFFAOYSA-N 0 0 462.481 4.372 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3cccc(OC)c3)cnc2n1C ZINC000014742936 521770050 /nfs/dbraw/zinc/77/00/50/521770050.db2.gz CHGSYEIPSSHGPU-UHFFFAOYSA-N 0 0 474.517 4.242 10 0 JIAERN CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O ZINC000014880977 521925363 /nfs/dbraw/zinc/92/53/63/521925363.db2.gz WOWIAEMAYSWQLB-XMMPIXPASA-N 0 0 471.601 4.251 10 0 JIAERN CN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3 ZINC000009151861 522509899 /nfs/dbraw/zinc/50/98/99/522509899.db2.gz RUCUCLWQDSGYFZ-UHFFFAOYSA-N 0 0 476.396 4.068 10 0 JIAERN CC[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC3CCCCCCC3)c2c1 ZINC000008812033 523031557 /nfs/dbraw/zinc/03/15/57/523031557.db2.gz QPXOLAMKASREME-IBGZPJMESA-N 0 0 473.639 4.324 10 0 JIAERN COc1ccc(-c2nnc(NC(=O)[C@H](NC(=O)Nc3ccc(OC)cc3OC)C(C)C)s2)cc1 ZINC000016614597 523255786 /nfs/dbraw/zinc/25/57/86/523255786.db2.gz KEOQYZKMUVJEER-LJQANCHMSA-N 0 0 485.566 4.016 10 0 JIAERN CN(Cc1ccc2nsnc2c1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O ZINC000012245722 523283847 /nfs/dbraw/zinc/28/38/47/523283847.db2.gz JOWWPGLBQLGYAV-VWLOTQADSA-N 0 0 497.020 4.333 10 0 JIAERN COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br ZINC000033431993 523413983 /nfs/dbraw/zinc/41/39/83/523413983.db2.gz BHGXZNSXWGBUEV-CXUHLZMHSA-N 0 0 465.300 4.272 10 0 JIAERN Cc1cccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CCC(=O)NC(C)C)c1 ZINC000033292133 524464535 /nfs/dbraw/zinc/46/45/35/524464535.db2.gz FHJPQAJROVTNAJ-UHFFFAOYSA-N 0 0 469.998 4.213 10 0 JIAERN COc1ccccc1CNC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1 ZINC000046017180 524465995 /nfs/dbraw/zinc/46/59/95/524465995.db2.gz MIEQEQPIEGXFGR-UHFFFAOYSA-N 0 0 470.451 4.358 10 0 JIAERN COc1ccc(NC(=O)CN2C(=O)C(c3ccc(Cl)cc3)=NC23CCCCC3)c(OC)c1 ZINC000020436654 524491575 /nfs/dbraw/zinc/49/15/75/524491575.db2.gz AZZVYNRZCQNBTE-UHFFFAOYSA-N 0 0 455.942 4.288 10 0 JIAERN Cc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(-c5ccc(Br)cc5)nnn4c3c2)o1 ZINC000033249255 524559712 /nfs/dbraw/zinc/55/97/12/524559712.db2.gz AOLDLCVLEJCRHU-UHFFFAOYSA-N 0 0 478.306 4.244 10 0 JIAERN O=C(NCCc1cc2ccccc2[nH]1)c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1 ZINC000033249246 526400393 /nfs/dbraw/zinc/40/03/93/526400393.db2.gz DVZXNZBVIVEOFE-UHFFFAOYSA-N 0 0 466.476 4.243 10 0 JIAERN O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCC[C@H](c1ccco1)c1ccccc1 ZINC000014973998 526576389 /nfs/dbraw/zinc/57/63/89/526576389.db2.gz IOAXMRQDSITPPD-RBISFHTESA-N 0 0 474.557 4.318 10 0 JIAERN O=C(NC[C@H]1CCCO1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072201 526602130 /nfs/dbraw/zinc/60/21/30/526602130.db2.gz HOHGEZOPCCJWDB-JOCHJYFZSA-N 0 0 476.552 4.449 10 0 JIAERN O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(Cc1c(F)cccc1F)CC2 ZINC000014743573 526765533 /nfs/dbraw/zinc/76/55/33/526765533.db2.gz VCZAUGSPSLVXFW-UHFFFAOYSA-N 0 0 487.554 4.287 10 0 JIAERN O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1 ZINC000006348608 526985153 /nfs/dbraw/zinc/98/51/53/526985153.db2.gz MYPFSWSSTRFPNS-HSZRJFAPSA-N 0 0 451.548 4.015 10 0 JIAERN Cn1c2nnc(SCc3ccccc3Cl)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256816 527127371 /nfs/dbraw/zinc/12/73/71/527127371.db2.gz VXURWONIVVHGPE-UHFFFAOYSA-N 0 0 467.982 4.199 10 0 JIAERN O=C(Nc1cccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)NC2CC2)c1)c1cccs1 ZINC000036217989 527373245 /nfs/dbraw/zinc/37/32/45/527373245.db2.gz JAIWDYXBZRKPEW-FGZHOGPDSA-N 0 0 479.533 4.480 10 0 JIAERN O=C([O-])[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)[NH2+]COCc1ccccc1 ZINC000082046923 527643787 /nfs/dbraw/zinc/64/37/87/527643787.db2.gz QVFSFTYVOHSJPU-RUZDIDTESA-N 0 0 460.530 4.132 10 0 JIAERN COc1cc([C@@H]2C[C@@H](NNc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000003053326 554425083 /nfs/dbraw/zinc/42/50/83/554425083.db2.gz HFDFGULYSHLLPL-XDHUDOTRSA-N 0 0 450.491 4.298 10 0 JIAERN COc1cc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)cc(OC)c1OC ZINC000009252107 555027069 /nfs/dbraw/zinc/02/70/69/555027069.db2.gz QRSVRCAJQNPAEH-UHFFFAOYSA-N 0 0 476.920 4.439 10 0 JIAERN Cc1cccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c4nsnc4ccc3C)c(=O)[nH]c12 ZINC000008674192 562950502 /nfs/dbraw/zinc/95/05/02/562950502.db2.gz BMWNHIYYDIIYEC-UHFFFAOYSA-N 0 0 480.571 4.134 10 0 JIAERN COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)[C@@H](C)c4ccon4)c3C3CC3)ncc1CC2 ZINC000012025929 562958558 /nfs/dbraw/zinc/95/85/58/562958558.db2.gz MNAPETGCYROOKQ-HNNXBMFYSA-N 0 0 470.533 4.135 10 0 JIAERN COc1ccc([C@H](C)N(C)Cc2nc3ccccc3c(N3CCN(C(=O)c4ccco4)CC3)n2)cc1 ZINC000012047803 562958875 /nfs/dbraw/zinc/95/88/75/562958875.db2.gz DHFXQCPRNCNPDO-FQEVSTJZSA-N 0 0 485.588 4.387 10 0 JIAERN COc1ccc([C@H]2C[C@H](C(=O)NCc3cccc(F)c3)CN(C(=O)C3CCCC3)C2)cc1OC ZINC000034710043 569650642 /nfs/dbraw/zinc/65/06/42/569650642.db2.gz XXFYAKWRMFQITI-VXKWHMMOSA-N 0 0 468.569 4.282 10 0 JIAERN Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1 ZINC000034900566 569670012 /nfs/dbraw/zinc/67/00/12/569670012.db2.gz MDFBPHSKUVMBAP-TUACAJSNSA-N 0 0 482.024 4.358 10 0 JIAERN O=C(Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O)Nc1cccc(C(F)(F)F)c1 ZINC000067219218 569680626 /nfs/dbraw/zinc/68/06/26/569680626.db2.gz CROKKTUSQDEFTP-UHFFFAOYSA-N 0 0 498.396 4.010 10 0 JIAERN COc1ccc(CCC(=O)Nc2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000035422717 569692876 /nfs/dbraw/zinc/69/28/76/569692876.db2.gz RHATUOPQAMWWIP-UHFFFAOYSA-N 0 0 465.594 4.419 10 0 JIAERN C[C@@H]1CN(c2nc(-c3ccccc3)nc3c2CN(C(=O)/C=C/c2ccccc2)CC3)C[C@@H](C)O1 ZINC000035829344 569712936 /nfs/dbraw/zinc/71/29/36/569712936.db2.gz FEFYZMAGTSPTFX-SVKRATOZSA-N 0 0 454.574 4.355 10 0 JIAERN O=C(c1ccccc1CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)N1CCOCC1 ZINC000095546823 569727204 /nfs/dbraw/zinc/72/72/04/569727204.db2.gz CPEZYKGQBOOKHK-UHFFFAOYSA-N 0 0 475.549 4.233 10 0 JIAERN COc1ccc(CC(=O)N2CCN(c3cc(Oc4cc(C)ccc4Cl)ncn3)CC2)cc1 ZINC000036038162 569752337 /nfs/dbraw/zinc/75/23/37/569752337.db2.gz CQBVJTHHOZCOFS-UHFFFAOYSA-N 0 0 452.942 4.131 10 0 JIAERN COc1ccc(CN2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000037587802 569796679 /nfs/dbraw/zinc/79/66/79/569796679.db2.gz MPOOJMRFGOJLEZ-UHFFFAOYSA-N 0 0 498.576 4.423 10 0 JIAERN CC(C)(C)C(=O)O[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]12 ZINC000215749020 569877661 /nfs/dbraw/zinc/87/76/61/569877661.db2.gz QIEBOFTWFMRXSD-PJHJGJPPSA-N 0 0 477.357 4.084 10 0 JIAERN Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I ZINC000001619832 194129509 /nfs/dbraw/zinc/12/95/09/194129509.db2.gz SRQUFBCRUHYBHN-UHFFFAOYSA-N 0 0 475.296 4.257 10 0 JIAERN Cc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC5CCCC5)sc(=S)n4c3c2)cc1 ZINC000002957495 194180484 /nfs/dbraw/zinc/18/04/84/194180484.db2.gz YBSATTDDQTWGPI-UHFFFAOYSA-N 0 0 492.626 4.483 10 0 JIAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Br)cc3F)c21 ZINC000003654953 194351569 /nfs/dbraw/zinc/35/15/69/194351569.db2.gz XSQNKVKLAFZJBV-UHFFFAOYSA-N 0 0 492.164 4.061 10 0 JIAERN CCCN(CC1CC1)C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)ccc1OC ZINC000009104368 194530238 /nfs/dbraw/zinc/53/02/38/194530238.db2.gz KIDUXMMRAVATQN-UHFFFAOYSA-N 0 0 491.617 4.091 10 0 JIAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc12 ZINC000020617768 195189487 /nfs/dbraw/zinc/18/94/87/195189487.db2.gz YCEWROINMXOJJO-DVOMOZLQSA-N 0 0 472.636 4.264 10 0 JIAERN O=C(NCC1CCCCC1)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)C1 ZINC000021706927 195319831 /nfs/dbraw/zinc/31/98/31/195319831.db2.gz NELDJXZSLXORRS-JOCHJYFZSA-N 0 0 483.634 4.036 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)C[C@@H]1C ZINC000004759460 519638907 /nfs/dbraw/zinc/63/89/07/519638907.db2.gz HQPIJYVANWSDHN-ORAYPTAESA-N 0 0 463.397 4.103 10 0 JIAERN CC(C)NC(=O)CCn1c2nnc(SCc3cccc(C(F)(F)F)c3)n2c2ccccc2c1=O ZINC000033169985 519704426 /nfs/dbraw/zinc/70/44/26/519704426.db2.gz SIJDUPVZHHBHAX-UHFFFAOYSA-N 0 0 489.523 4.270 10 0 JIAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O ZINC000014978122 519902181 /nfs/dbraw/zinc/90/21/81/519902181.db2.gz FTLPOIFHULTKDU-QHCPKHFHSA-N 0 0 457.574 4.056 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)CSC)cnc2n1C[C@@H]1CCCO1 ZINC000014744592 521769382 /nfs/dbraw/zinc/76/93/82/521769382.db2.gz AVWADXYNQQCACK-APWZRJJASA-N 0 0 482.606 4.418 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)CSC)cnc2n1C[C@@H]1CCCO1 ZINC000014744591 521770252 /nfs/dbraw/zinc/77/02/52/521770252.db2.gz AVWADXYNQQCACK-LPHOPBHVSA-N 0 0 482.606 4.418 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3cnn(-c4ccccc4)c3)cnc2n1C ZINC000014539697 521771579 /nfs/dbraw/zinc/77/15/79/521771579.db2.gz GKESBWHVFHGYOV-UHFFFAOYSA-N 0 0 470.489 4.003 10 0 JIAERN COc1cc(C(=O)N2CCO[C@H](COCc3c(Cl)cccc3Cl)C2)cc(OC)c1C ZINC000022653220 522089498 /nfs/dbraw/zinc/08/94/98/522089498.db2.gz MGLVUTDNAIKTDW-INIZCTEOSA-N 0 0 454.350 4.377 10 0 JIAERN COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(OC)c1 ZINC000020395362 522786403 /nfs/dbraw/zinc/78/64/03/522786403.db2.gz NIENQGCXQPUWSK-GRSHGNNSSA-N 0 0 476.938 4.349 10 0 JIAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4noc5c4CCCC5)c(C)o3)cc2)o1 ZINC000014985938 522967317 /nfs/dbraw/zinc/96/73/17/522967317.db2.gz LYZKGQMSSUWJRZ-UHFFFAOYSA-N 0 0 490.516 4.439 10 0 JIAERN COc1ccc(C(=O)Nc2cnc(N3CCC(CC[NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978914 523760490 /nfs/dbraw/zinc/76/04/90/523760490.db2.gz PNGRBNKXNOWNNE-UHFFFAOYSA-N 0 0 466.582 4.133 10 0 JIAERN Cc1ccc(C)n1-c1nnc(N2CCC[C@H](C(=O)NCc3cccc(Br)c3)C2)s1 ZINC000008610207 524221423 /nfs/dbraw/zinc/22/14/23/524221423.db2.gz YANXMMGEIDZYSN-KRWDZBQOSA-N 0 0 474.428 4.241 10 0 JIAERN Cc1cccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c1 ZINC000033254999 524603800 /nfs/dbraw/zinc/60/38/00/524603800.db2.gz VCWFBJSWEYXOPJ-UHFFFAOYSA-N 0 0 473.533 4.271 10 0 JIAERN COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(-n4nccc4C)cc3)c2)cc1 ZINC000014093995 524699000 /nfs/dbraw/zinc/69/90/00/524699000.db2.gz RDBWGFVFEVHPFF-UHFFFAOYSA-N 0 0 462.531 4.242 10 0 JIAERN COc1ccc(OC)c(CN(Cc2nc(C(=O)NC[C@@H]3CCCO3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073355 524824622 /nfs/dbraw/zinc/82/46/22/524824622.db2.gz UHBSHUPBSKFAGE-XXBNENTESA-N 0 0 479.577 4.364 10 0 JIAERN COc1ccc([C@]2(O)c3c(O)c(/C=C/[C@]4(C)CCC(C)(C)CO4)ccc3NC(=O)[C@H]2OC)cc1 ZINC000014638580 525446354 /nfs/dbraw/zinc/44/63/54/525446354.db2.gz CVWJKBJRSZXDIW-GPQLHINASA-N 0 0 467.562 4.212 10 0 JIAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)C1CCC(CNS(=O)(=O)c2cccc3cccnc32)CC1 ZINC000020377466 525643568 /nfs/dbraw/zinc/64/35/68/525643568.db2.gz PVYGGCPPEXVVSN-IRTDRNSJSA-N 0 0 457.640 4.260 10 0 JIAERN C[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000020504524 525979764 /nfs/dbraw/zinc/97/97/64/525979764.db2.gz BQCYYGLGCFKTRR-BTBORRGXSA-N 0 0 467.679 4.273 10 0 JIAERN O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@@H](c2ccc(F)cc2)C1 ZINC000014879942 527147411 /nfs/dbraw/zinc/14/74/11/527147411.db2.gz VAGBCYIALIKFKW-HRFSGMKKSA-N 0 0 476.573 4.490 10 0 JIAERN O=C(Nc1ccc(C(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)cc1)c1ccccc1 ZINC000021705920 527160580 /nfs/dbraw/zinc/16/05/80/527160580.db2.gz MFIQXENKXJHLMF-DEOSSOPVSA-N 0 0 455.558 4.150 10 0 JIAERN CCCC[C@H](CC)CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002496515 554228228 /nfs/dbraw/zinc/22/82/28/554228228.db2.gz PDZNKAUGEBOZFE-AWEZNQCLSA-N 0 0 457.434 4.243 10 0 JIAERN CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000009406869 555167816 /nfs/dbraw/zinc/16/78/16/555167816.db2.gz KIYMADYNLGDJQI-UHFFFAOYSA-N 0 0 486.597 4.166 10 0 JIAERN COCCn1c2ncc(NC/C=C/c3ccco3)cc2c(NC(=O)CC(C)C)c1C(=O)OC ZINC000014537650 555827305 /nfs/dbraw/zinc/82/73/05/555827305.db2.gz RLIGGUUVBQEHCR-FNORWQNLSA-N 0 0 454.527 4.172 10 0 JIAERN O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Br)CC3)cc2N1 ZINC000022065490 555869043 /nfs/dbraw/zinc/86/90/43/555869043.db2.gz BRNJRGYNAGBQRV-UHFFFAOYSA-N 0 0 458.400 4.315 10 0 in-vitro JIAERN Cc1cc(C)n(Cc2ccc(C(=O)NC[C@H]3Cc4cc(Cl)cc(-c5cnccn5)c4O3)cc2)n1 ZINC000011974976 555875535 /nfs/dbraw/zinc/87/55/35/555875535.db2.gz DIEBDTXORZHJHL-JOCHJYFZSA-N 0 0 473.964 4.392 10 0 JIAERN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@H](NC(=O)c2cc(F)c(F)cc2F)C1 ZINC000023304533 556039446 /nfs/dbraw/zinc/03/94/46/556039446.db2.gz WCBHXFFJEIWUOA-OKHZJLECSA-N 0 0 463.452 4.143 10 0 JIAERN CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@H]2C(C)C)cn1 ZINC000035442764 560079726 /nfs/dbraw/zinc/07/97/26/560079726.db2.gz SVPQQCZWOZQQLW-ZJOUEHCJSA-N 0 0 463.586 4.333 10 0 biogenic JIAERN O=C(Cn1nnc2ccccc21)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000000906005 562919496 /nfs/dbraw/zinc/91/94/96/562919496.db2.gz GFRIWMHUMRVBGE-AREMUKBSSA-N 0 0 489.551 4.382 10 0 JIAERN C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O ZINC000033849458 563111131 /nfs/dbraw/zinc/11/11/31/563111131.db2.gz TWZAPYCYRPQAOD-PIJHPVSDSA-N 0 0 474.594 4.293 10 0 biogenic,in-vitro JIAERN CCOC(=O)CCC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(C)C ZINC000033850167 569636189 /nfs/dbraw/zinc/63/61/89/569636189.db2.gz VDNXHBCSFJBUQT-VWLOTQADSA-N 0 0 456.608 4.111 10 0 JIAERN COc1ccc([C@@H]2C[C@H](C(=O)NCc3cccc(F)c3)CN(C(=O)C3CCCC3)C2)cc1OC ZINC000034710042 569650670 /nfs/dbraw/zinc/65/06/70/569650670.db2.gz XXFYAKWRMFQITI-YADHBBJMSA-N 0 0 468.569 4.282 10 0 JIAERN COc1ccc(CCN(C)C(=O)c2cnn3c2nccc3-c2ccc(Cl)s2)cc1OC ZINC000034786397 569659369 /nfs/dbraw/zinc/65/93/69/569659369.db2.gz QPAOBWKVACGDHG-UHFFFAOYSA-N 0 0 456.955 4.443 10 0 JIAERN Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(C)c1 ZINC000035729119 569708929 /nfs/dbraw/zinc/70/89/29/569708929.db2.gz WGDBRICLXZTMNE-GOSISDBHSA-N 0 0 474.583 4.061 10 0 JIAERN C[C@H]1Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2CN(Cc2ccccc2)C1=O ZINC000035886823 569720656 /nfs/dbraw/zinc/72/06/56/569720656.db2.gz OPLZPWNYRGDYBN-MRXNPFEDSA-N 0 0 456.951 4.451 10 0 JIAERN CCc1ccccc1N1C(=O)[C@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@H]4C=C[C@H](C1=O)C2C34 ZINC000036019159 569749673 /nfs/dbraw/zinc/74/96/73/569749673.db2.gz BCQNSNYEIMSSQX-JTJIJKETSA-N 0 0 480.564 4.095 10 0 JIAERN CC(=O)OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000038290783 569801291 /nfs/dbraw/zinc/80/12/91/569801291.db2.gz RWWBTSOKCOYZSF-RQKPWJHBSA-N 0 0 492.568 4.023 10 0 JIAERN C[C@@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000105060108 569852587 /nfs/dbraw/zinc/85/25/87/569852587.db2.gz REDXORNBBOLIRQ-MZNJEOGPSA-N 0 0 483.634 4.269 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](c3cccc(C)c3)N(C(=O)Cc3ccccc3)C2)C1 ZINC000169793518 569872581 /nfs/dbraw/zinc/87/25/81/569872581.db2.gz CXIZMTFQGSYZQV-NXCFDTQHSA-N 0 0 476.617 4.319 10 0 JIAERN COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000230130009 570045554 /nfs/dbraw/zinc/04/55/54/570045554.db2.gz AFIWTPPCRAVVHJ-OZXSUGGESA-N 0 0 475.564 4.027 10 0 JIAERN Cc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@@H]5C=C[C@H](C2=O)[C@H]3[C@H]54)cc1C ZINC000248140591 570075313 /nfs/dbraw/zinc/07/53/13/570075313.db2.gz FJGBXHBDZDMJJD-UWVBPKBTSA-N 0 0 480.564 4.204 10 0 JIAERN CC(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)c4ccccc4)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000299817554 570177718 /nfs/dbraw/zinc/17/77/18/570177718.db2.gz IDDLQFSLFADOOA-BPEMTAGVSA-N 0 0 478.585 4.278 10 0 JIAERN COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733460 194394064 /nfs/dbraw/zinc/39/40/64/194394064.db2.gz OYTWJQPNUBRGOL-NSOVKSMOSA-N 0 0 499.611 4.491 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCC1=CCCCC1 ZINC000009831427 194981836 /nfs/dbraw/zinc/98/18/36/194981836.db2.gz DHOJEGWAJUXTGW-UHFFFAOYSA-N 0 0 473.552 4.171 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCc1cccs1 ZINC000009831528 194981972 /nfs/dbraw/zinc/98/19/72/194981972.db2.gz XUYGFPWGSYPQFI-UHFFFAOYSA-N 0 0 477.977 4.056 10 0 JIAERN Cc1ccsc1CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1 ZINC000020617816 195189440 /nfs/dbraw/zinc/18/94/40/195189440.db2.gz GCILPDAHBVOYRG-UHFFFAOYSA-N 0 0 486.644 4.052 10 0 JIAERN COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1Cc1ccc(-c2ccccn2)cc1 ZINC000096416656 130079714 /nfs/dbraw/zinc/07/97/14/130079714.db2.gz QJARQIWVBHOGAD-SANMLTNESA-N 0 0 468.557 4.102 10 0 biogenic JIAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc12 ZINC000036186174 519718883 /nfs/dbraw/zinc/71/88/83/519718883.db2.gz YCEWROINMXOJJO-WOSRLPQWSA-N 0 0 472.636 4.264 10 0 JIAERN CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1 ZINC000033676461 520102232 /nfs/dbraw/zinc/10/22/32/520102232.db2.gz ASCZAPYTSIWEAV-XQNSMLJCSA-N 0 0 493.585 4.259 10 0 JIAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000033406055 520482940 /nfs/dbraw/zinc/48/29/40/520482940.db2.gz XFRWGAYRLQDVTD-YMFQVDJJSA-N 0 0 485.030 4.174 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccc(C)cc3)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000033256605 521641796 /nfs/dbraw/zinc/64/17/96/521641796.db2.gz HJVNZZATTKQZMW-KRWDZBQOSA-N 0 0 491.617 4.266 10 0 JIAERN COCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC[C@@H](O)COCc3ccccc3)cc2)n1 ZINC000036145707 521751843 /nfs/dbraw/zinc/75/18/43/521751843.db2.gz BZNWDDGMBCIGKT-RUZDIDTESA-N 0 0 492.551 4.088 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCC(C)(C)C)cnc2n1Cc1ccccc1 ZINC000014536723 521765099 /nfs/dbraw/zinc/76/50/99/521765099.db2.gz KFMULAYJTLGXGW-FQEVSTJZSA-N 0 0 464.566 4.447 10 0 JIAERN COC(=O)c1cncc(-c2ccc3c(c2)C(=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)O3)c1 ZINC000079016773 522342176 /nfs/dbraw/zinc/34/21/76/522342176.db2.gz MBMMTAQDRKGTBR-UHFFFAOYSA-N 0 0 452.507 4.270 10 0 JIAERN COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1 ZINC000033809024 523463507 /nfs/dbraw/zinc/46/35/07/523463507.db2.gz WSJVWQADCWOTER-LWUPDDLQSA-N 0 0 499.592 4.092 10 0 JIAERN CC[C@H](C)C(=O)NCc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)oc1C ZINC000012246662 523834511 /nfs/dbraw/zinc/83/45/11/523834511.db2.gz QIGICQYBDOLNGS-HNNXBMFYSA-N 0 0 457.552 4.122 10 0 JIAERN Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3)c2)c1 ZINC000012282763 524344390 /nfs/dbraw/zinc/34/43/90/524344390.db2.gz WNPOCRNCHLABEQ-UHFFFAOYSA-N 0 0 468.513 4.021 10 0 JIAERN Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)c1 ZINC000033280623 524438904 /nfs/dbraw/zinc/43/89/04/524438904.db2.gz WDRXNUVAQYWYEQ-YFHOEESVSA-N 0 0 455.561 4.224 10 0 JIAERN Cc1ccc(CNC(=O)CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc1 ZINC000008749269 524509394 /nfs/dbraw/zinc/50/93/94/524509394.db2.gz FGUNJWDWWJYEDT-UHFFFAOYSA-N 0 0 483.597 4.118 10 0 JIAERN CC(C)(C)OC(=O)N1CC(c2cnc3c(ccn3S(=O)(=O)c3cccc(OC(F)F)c3)c2)C1 ZINC000095936797 534790719 /nfs/dbraw/zinc/79/07/19/534790719.db2.gz NJONPXBIXPRNAH-UHFFFAOYSA-N 0 0 479.505 4.209 10 0 JIAERN COc1ccccc1OCC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 ZINC000012457471 524657647 /nfs/dbraw/zinc/65/76/47/524657647.db2.gz AOKAYTDMPYVRFU-VWLOTQADSA-N 0 0 487.600 4.091 10 0 JIAERN COc1cccc(-n2cc(C(=O)NCCC(=O)Nc3c(F)cccc3F)c3ccccc3c2=O)c1 ZINC000020103144 525751350 /nfs/dbraw/zinc/75/13/50/525751350.db2.gz LVEGPACTYDNZQN-UHFFFAOYSA-N 0 0 477.467 4.036 10 0 JIAERN Cc1ccsc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 ZINC000014996180 525823404 /nfs/dbraw/zinc/82/34/04/525823404.db2.gz LVGQXBRKOGVPLI-UHFFFAOYSA-N 0 0 479.577 4.377 10 0 JIAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)c1 ZINC000008604855 526171333 /nfs/dbraw/zinc/17/13/33/526171333.db2.gz SDZQTEZRZCAIPJ-UHFFFAOYSA-N 0 0 487.947 4.326 10 0 JIAERN O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000064978908 526350994 /nfs/dbraw/zinc/35/09/94/526350994.db2.gz ODEBOFVEMNNKKR-UHFFFAOYSA-N 0 0 454.546 4.264 10 0 JIAERN O=C(OCc1ccccc1)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n32)CC1 ZINC000034700460 526427168 /nfs/dbraw/zinc/42/71/68/526427168.db2.gz FRHGHOYGRNLDIN-UHFFFAOYSA-N 0 0 478.556 4.327 10 0 JIAERN Cn1c2nnc(SCc3ccc(Cl)cc3)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256817 527126985 /nfs/dbraw/zinc/12/69/85/527126985.db2.gz JKACGFIHNBJILA-UHFFFAOYSA-N 0 0 467.982 4.199 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@H](c1ccco1)C(F)(F)F)C2 ZINC000014985347 527283978 /nfs/dbraw/zinc/28/39/78/527283978.db2.gz OFGSBQLPIQXOEP-ORAYPTAESA-N 0 0 477.464 4.082 10 0 JIAERN Cn1nc(-c2ccccc2)c2c1nc(OCC(=O)NCc1cccc(F)c1)cc2C(F)(F)F ZINC000046017204 527537967 /nfs/dbraw/zinc/53/79/67/527537967.db2.gz RLTZJVIARGGBEI-UHFFFAOYSA-N 0 0 458.415 4.488 10 0 JIAERN COc1ccccc1C[C@@]1(C)NC(=O)N(c2c(=O)[nH]c3ccccc3c2-c2ccccc2)C1=O ZINC000009494154 555277897 /nfs/dbraw/zinc/27/78/97/555277897.db2.gz KUKYGQIDKMOWHE-HHHXNRCGSA-N 0 0 453.498 4.261 10 0 JIAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)c1 ZINC000009831471 555533723 /nfs/dbraw/zinc/53/37/23/555533723.db2.gz WUZFYFJDAKEVCR-UHFFFAOYSA-N 0 0 487.947 4.326 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NC1CCCCC1 ZINC000009831450 555533743 /nfs/dbraw/zinc/53/37/43/555533743.db2.gz NKWDULHYGVYNNM-UHFFFAOYSA-N 0 0 463.969 4.127 10 0 JIAERN CCc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)cc1 ZINC000020192401 555693355 /nfs/dbraw/zinc/69/33/55/555693355.db2.gz OZPTVKRYCQVKBN-VXXWJLQSSA-N 0 0 480.564 4.095 10 0 JIAERN COc1ccc(C(=O)N(Cc2cccnc2)Cc2ccc(OC)c(OC[C@@H]3CCOC3)c2)c(OC)c1 ZINC000011972582 555874263 /nfs/dbraw/zinc/87/42/63/555874263.db2.gz PUDKYNIFOWRMFV-JOCHJYFZSA-N 0 0 492.572 4.365 10 0 JIAERN COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)Cc2cccc(C(F)(F)F)c2)C3)nc1 ZINC000012167514 555933438 /nfs/dbraw/zinc/93/34/38/555933438.db2.gz BIYSHACUGZMLNO-IBGZPJMESA-N 0 0 470.447 4.216 10 0 JIAERN COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000028461930 556333733 /nfs/dbraw/zinc/33/37/33/556333733.db2.gz PYDQMXRFUVDCHC-XAGHGKQISA-N 0 0 494.540 4.294 10 0 in-vivo JIAERN CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013745665 562988065 /nfs/dbraw/zinc/98/80/65/562988065.db2.gz RYYGFMDEVYVZGY-UHFFFAOYSA-N 0 0 474.565 4.135 10 0 JIAERN COc1cccc2c1Oc1ccccc1N=C2N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000034814757 569662900 /nfs/dbraw/zinc/66/29/00/569662900.db2.gz QAYHIBVVGBRTDS-UHFFFAOYSA-N 0 0 481.549 4.415 10 0 JIAERN COc1ccc(C(=O)N(CC(=O)N(Cc2ccco2)Cc2ccccc2)C[C@H]2CCCO2)cc1 ZINC000035767214 569709952 /nfs/dbraw/zinc/70/99/52/569709952.db2.gz HXVAIUMVVLHSQS-RUZDIDTESA-N 0 0 462.546 4.138 10 0 JIAERN CC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3cccc(F)c3)[C@H]2C(=O)NCc2ccccc2)cc1 ZINC000036220636 569757492 /nfs/dbraw/zinc/75/74/92/569757492.db2.gz YYLHYJWHLIVZTG-RPWUZVMVSA-N 0 0 461.493 4.163 10 0 JIAERN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@@H](NC(=O)c2cc(F)c(F)cc2F)C1 ZINC000037383700 569785469 /nfs/dbraw/zinc/78/54/69/569785469.db2.gz WCBHXFFJEIWUOA-VVYDWRJNSA-N 0 0 463.452 4.143 10 0 JIAERN CN(Cc1cc2c(cc1Br)OCO2)Cc1cc2c(cc1Br)OCO2 ZINC000048523241 569846040 /nfs/dbraw/zinc/84/60/40/569846040.db2.gz LXTHLFZZLOBEHE-UHFFFAOYSA-N 0 0 457.118 4.301 10 0 JIAERN O=C(Nc1ncc([C@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1 ZINC000116862995 569862797 /nfs/dbraw/zinc/86/27/97/569862797.db2.gz OUGLISSDQZYBGK-ZHRRBRCNSA-N 0 0 498.004 4.352 10 0 JIAERN CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OO ZINC000141601765 717152406 /nfs/dbraw/zinc/15/24/06/717152406.db2.gz MFFFQXHDRPVUNX-LJQANCHMSA-O 0 0 456.537 4.149 10 0 JIAERN O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)F)cc1 ZINC000003377188 194308175 /nfs/dbraw/zinc/30/81/75/194308175.db2.gz XYCYOVLLUPBSBZ-UHFFFAOYSA-N 0 0 464.465 4.257 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CCc2ccccc2C1 ZINC000009831511 194981834 /nfs/dbraw/zinc/98/18/34/194981834.db2.gz XSDYXHKCAZUXKF-UHFFFAOYSA-N 0 0 497.986 4.263 10 0 JIAERN COc1ccccc1Cn1c(=O)c2sccc2nc1SCC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000057478532 195343751 /nfs/dbraw/zinc/34/37/51/195343751.db2.gz PIXLMSXVEUNOLY-IYBDPMFKSA-N 0 0 457.621 4.112 10 0 JIAERN CCOCCC[N@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000096399429 130077141 /nfs/dbraw/zinc/07/71/41/130077141.db2.gz NVEHWMNXNWCCQY-UHFFFAOYSA-N 0 0 474.989 4.013 10 0 JIAERN CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)NCc1ccccc1 ZINC000002748559 520625666 /nfs/dbraw/zinc/62/56/66/520625666.db2.gz KYPPILBYTCDRMK-PXLXIMEGSA-N 0 0 456.498 4.125 10 0 JIAERN CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1cccn1-c1ccccn1)CC2 ZINC000014535377 521604261 /nfs/dbraw/zinc/60/42/61/521604261.db2.gz DBZXLNTZVKHKDP-UHFFFAOYSA-N 0 0 485.588 4.055 10 0 JIAERN CCCN1C(=O)c2c(C(=O)Nc3cccc(Cl)c3C)ncn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000085664877 521702182 /nfs/dbraw/zinc/70/21/82/521702182.db2.gz VLMZMIUZJFACIY-SANMLTNESA-N 0 0 493.995 4.038 10 0 JIAERN COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cccnc3)cnc2n1CCc1ccccc1 ZINC000014746770 521767385 /nfs/dbraw/zinc/76/73/85/521767385.db2.gz XNRRFFXRMBDLEJ-OAQYLSRUSA-N 0 0 499.571 4.048 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3cccc(F)c3)cnc2n1C ZINC000014742006 521770540 /nfs/dbraw/zinc/77/05/40/521770540.db2.gz RWIMOMVVAALLOH-UHFFFAOYSA-N 0 0 462.481 4.372 10 0 JIAERN CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4c(F)cccc4Cl)n3c2c1 ZINC000033256758 522220686 /nfs/dbraw/zinc/22/06/86/522220686.db2.gz SJBXIAGRIJEUEQ-GFCCVEGCSA-N 0 0 473.961 4.194 10 0 JIAERN COCC(=O)N1CCC(n2c3ccc(C(F)(F)F)cc3nc2-c2ccc3c(c2)OCO3)CC1 ZINC000012218144 522737915 /nfs/dbraw/zinc/73/79/15/522737915.db2.gz BVTIIKGHISMZQY-UHFFFAOYSA-N 0 0 461.440 4.261 10 0 JIAERN COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733457 523034927 /nfs/dbraw/zinc/03/49/27/523034927.db2.gz OYTWJQPNUBRGOL-IZLXSDGUSA-N 0 0 499.611 4.491 10 0 JIAERN CC[C@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C ZINC000077293350 523818136 /nfs/dbraw/zinc/81/81/36/523818136.db2.gz WADMTJKRYLAHQV-JZSPVGNFSA-N 0 0 478.714 4.196 10 0 in-vitro JIAERN COc1cccc([C@@H]2CN(C(=O)c3ccccc3F)C[C@H]2C(=O)NCc2ccc(F)cc2)c1 ZINC000036045806 524122836 /nfs/dbraw/zinc/12/28/36/524122836.db2.gz KASBCPFCJRXTAU-XZOQPEGZSA-N 0 0 450.485 4.146 10 0 JIAERN Cc1cccc(C(=O)Nc2ccc(-n3cccc(C(=O)NCCc4ccccc4)c3=O)cc2)c1 ZINC000065062738 524215118 /nfs/dbraw/zinc/21/51/18/524215118.db2.gz AVFSOHYUGDEDEK-UHFFFAOYSA-N 0 0 451.526 4.371 10 0 JIAERN Cc1cn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O ZINC000033590703 525913260 /nfs/dbraw/zinc/91/32/60/525913260.db2.gz GFDJOSNZNLVRCL-JIMJEQGWSA-N 0 0 486.543 4.479 10 0 JIAERN Cc1ccc(C(=O)CSc2nnc3n2c2cc(C(=O)NC(C)C)ccc2c(=O)n3CC(C)C)cc1 ZINC000033256669 526049340 /nfs/dbraw/zinc/04/93/40/526049340.db2.gz KWXSAMCQAYFLNF-UHFFFAOYSA-N 0 0 491.617 4.122 10 0 JIAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccccc3Cl)n12 ZINC000033292109 526216797 /nfs/dbraw/zinc/21/67/97/526216797.db2.gz GHSOKAOZFAJDQO-UHFFFAOYSA-N 0 0 469.998 4.213 10 0 JIAERN O=C(COc1cccc(I)c1)c1ccc(I)cc1 ZINC000070136354 526977695 /nfs/dbraw/zinc/97/76/95/526977695.db2.gz UIVHXGSXKDKLCM-UHFFFAOYSA-N 0 0 464.040 4.158 10 0 JIAERN O=C(Nc1ncc(Cc2ccc(Br)c(Cl)c2)s1)c1ccc(-n2cnnn2)cc1 ZINC000036639852 527519655 /nfs/dbraw/zinc/51/96/55/527519655.db2.gz JLIKBLASRJPLBN-UHFFFAOYSA-N 0 0 475.759 4.378 10 0 JIAERN O=C(CCCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NNC(=O)c1ccc(Cl)cc1 ZINC000002356780 554164337 /nfs/dbraw/zinc/16/43/37/554164337.db2.gz ZTQHKDVUIRTPGA-SFQUDFHCSA-N 0 0 494.425 4.436 10 0 JIAERN Cc1ccc(CNC(=O)Cn2ncn3c4sc5c(c4c(-n4cccc4)c3c2=O)CCCC5)cc1 ZINC000008911596 554800577 /nfs/dbraw/zinc/80/05/77/554800577.db2.gz PUZNCIKVJOUJRG-UHFFFAOYSA-N 0 0 471.586 4.005 10 0 JIAERN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(=O)NC4CCC(C)CC4)CC3)cc2)cc1 ZINC000013352830 555381242 /nfs/dbraw/zinc/38/12/42/555381242.db2.gz CGWMMQKFBNBHSO-UHFFFAOYSA-N 0 0 497.661 4.343 10 0 JIAERN COc1cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731488 555603775 /nfs/dbraw/zinc/60/37/75/555603775.db2.gz YUUPONKCLJGIMJ-DEOSSOPVSA-N 0 0 487.556 4.288 10 0 JIAERN COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1ccc(C)cc1 ZINC000014999371 555843731 /nfs/dbraw/zinc/84/37/31/555843731.db2.gz JYCVEDCTVWBCIB-UHFFFAOYSA-N 0 0 473.617 4.443 10 0 JIAERN COCc1ccc(C(=O)NCc2cc(NC(=O)C3(c4ccc(Cl)cc4)CC3)cc(C(=O)OC)c2)o1 ZINC000015003603 555848633 /nfs/dbraw/zinc/84/86/33/555848633.db2.gz NMRFANITMJLHBX-UHFFFAOYSA-N 0 0 496.947 4.466 10 0 JIAERN Cc1ccccc1OC[C@H](CO[C@@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl ZINC000001999510 562924285 /nfs/dbraw/zinc/92/42/85/562924285.db2.gz IPVVZYZTTKHXKK-JLLWLGSASA-N 0 0 476.995 4.153 10 0 in-man JIAERN COc1ccc(-c2csc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 ZINC000014020618 563005480 /nfs/dbraw/zinc/00/54/80/563005480.db2.gz BSPQWRDXTRJYCU-SFHVURJKSA-N 0 0 471.604 4.167 10 0 JIAERN COc1ccc(-c2csc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)n2)cc1 ZINC000014020615 563005491 /nfs/dbraw/zinc/00/54/91/563005491.db2.gz BSPQWRDXTRJYCU-GOSISDBHSA-N 0 0 471.604 4.167 10 0 JIAERN Cc1cc(Cl)ccc1OCC(=O)N1CCOc2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000019958754 563015467 /nfs/dbraw/zinc/01/54/67/563015467.db2.gz SGTXHGMBDYEWQC-KDURUIRLSA-N 0 0 458.986 4.058 10 0 JIAERN CC(=O)Nc1ccc(CNc2n[nH]c3cccc(Oc4ccc(S(C)(=O)=O)cc4)c32)cc1 ZINC000028457330 563064162 /nfs/dbraw/zinc/06/41/62/563064162.db2.gz ZVFDFWFNVMWGJU-UHFFFAOYSA-N 0 0 450.520 4.329 10 0 JIAERN CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12 ZINC000038211124 563133179 /nfs/dbraw/zinc/13/31/79/563133179.db2.gz IKBABYZTBIHCHJ-UHFFFAOYSA-N 0 0 465.550 4.144 10 0 JIAERN CO[C@H]1O[C@H](COC(=O)c2ccccc2)C[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000034268284 569640005 /nfs/dbraw/zinc/64/00/05/569640005.db2.gz JUPVDZTZGGKAHL-UKWMHNODSA-N 0 0 490.508 4.056 10 0 in-vitro JIAERN O=c1c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2)c(=O)n1Cc1ccco1 ZINC000034693061 569646736 /nfs/dbraw/zinc/64/67/36/569646736.db2.gz ZGRPPHFJENNKAT-UHFFFAOYSA-N 0 0 484.409 4.196 10 0 JIAERN COc1ccc([C@@H]2C[C@@H](C(=O)NCc3cccc(F)c3)CN(C(=O)C3CCCC3)C2)cc1OC ZINC000034710044 569650653 /nfs/dbraw/zinc/65/06/53/569650653.db2.gz XXFYAKWRMFQITI-FGZHOGPDSA-N 0 0 468.569 4.282 10 0 JIAERN COc1ccc(OC)c(CNC(=O)c2ccn3c(c2)nnc3-c2ccc(Br)cc2)c1 ZINC000065296660 569670474 /nfs/dbraw/zinc/67/04/74/569670474.db2.gz WKWLSBOAQPJORJ-UHFFFAOYSA-N 0 0 467.323 4.106 10 0 JIAERN CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC=O)[C@H](O)C[C@@H]1O ZINC000077292829 569705801 /nfs/dbraw/zinc/70/58/01/569705801.db2.gz GDBHOJDOXNSNTH-WRTVGXDLSA-N 0 0 460.611 4.367 10 0 in-vitro JIAERN Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(-c3ccc(F)cc3)s2)c(C)c1 ZINC000035729120 569709004 /nfs/dbraw/zinc/70/90/04/569709004.db2.gz WGDBRICLXZTMNE-SFHVURJKSA-N 0 0 474.583 4.061 10 0 JIAERN CN1CCN(C(=O)c2ccccc2CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1 ZINC000085410570 569710537 /nfs/dbraw/zinc/71/05/37/569710537.db2.gz QDINZCIJPMGIHM-UHFFFAOYSA-N 0 0 473.602 4.266 10 0 JIAERN C[C@H]1CN(c2nc(-c3ccccc3)nc3c2CN(C(=O)/C=C/c2ccccc2)CC3)C[C@H](C)O1 ZINC000035829343 569712868 /nfs/dbraw/zinc/71/28/68/569712868.db2.gz FEFYZMAGTSPTFX-UQFLNUTESA-N 0 0 454.574 4.355 10 0 JIAERN COCCn1c(SCc2ccccc2C(=O)N2CCOCC2)nnc1-c1ccccc1Cl ZINC000095925509 569730145 /nfs/dbraw/zinc/73/01/45/569730145.db2.gz NAKQWKQSZHTYPO-UHFFFAOYSA-N 0 0 472.998 4.010 10 0 JIAERN COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@H](c3ccccc3OC)C2)cc1 ZINC000035947715 569734813 /nfs/dbraw/zinc/73/48/13/569734813.db2.gz HVBPZRGMXVKBFB-NRFANRHFSA-N 0 0 463.559 4.215 10 0 JIAERN Cc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cccnc3)no2)cc1C ZINC000036001627 569746034 /nfs/dbraw/zinc/74/60/34/569746034.db2.gz WOKUBAFZUZRBJK-HSZRJFAPSA-N 0 0 454.530 4.011 10 0 JIAERN COc1ccc(OC)c([C@@H]2S[C@@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037438101 569790284 /nfs/dbraw/zinc/79/02/84/569790284.db2.gz ZNKZEQZVKVUQFZ-LMKMVOKYSA-N 0 0 472.582 4.358 10 0 JIAERN COc1cccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NC[C@@H]3CCCO3)c2)c1 ZINC000037600885 569797077 /nfs/dbraw/zinc/79/70/77/569797077.db2.gz NZJBKVSWZSQVNK-SANMLTNESA-N 0 0 458.558 4.380 10 0 JIAERN COc1ccc(C(=O)N(CC(C)C)C[C@H]2CN(C(=O)Nc3cccc(Cl)c3)CCO2)cc1 ZINC000037610718 569799286 /nfs/dbraw/zinc/79/92/86/569799286.db2.gz PNUXMHDXRZMXRO-JOCHJYFZSA-N 0 0 459.974 4.380 10 0 JIAERN Cc1c(C(=O)Nc2nc3ccccc3s2)sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c12 ZINC000002926562 194171584 /nfs/dbraw/zinc/17/15/84/194171584.db2.gz UEJPEDBPZIPALV-ZIAGYGMSSA-N 0 0 495.630 4.133 10 0 JIAERN COc1cccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)c1 ZINC000003361370 194300716 /nfs/dbraw/zinc/30/07/16/194300716.db2.gz XGNWUBBGIJZIPX-UHFFFAOYSA-N 0 0 485.569 4.140 10 0 JIAERN C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840691 194363031 /nfs/dbraw/zinc/36/30/31/194363031.db2.gz PNSRYUSHXDLSFM-SKTUTHIISA-N 0 0 496.739 4.168 10 0 JIAERN COCCCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CCCc2ccccc21)CCC3 ZINC000006904585 194435509 /nfs/dbraw/zinc/43/55/09/194435509.db2.gz LBIGFRICJRSAGV-UHFFFAOYSA-N 0 0 469.632 4.055 10 0 JIAERN O=C1CN(Cc2cccc3ncccc23)C[C@H](OCc2cccnc2)CN1Cc1ccccc1 ZINC000020859130 195232727 /nfs/dbraw/zinc/23/27/27/195232727.db2.gz YGIZLQMXMVSLOD-VWLOTQADSA-N 0 0 452.558 4.060 10 0 JIAERN COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000059322819 195397562 /nfs/dbraw/zinc/39/75/62/195397562.db2.gz WHYXATAVSOITOH-UHFFFAOYSA-N 0 0 479.562 4.275 10 0 JIAERN CC(C)CN1C(=O)/C(=C/c2cnn(C)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000002785615 519719208 /nfs/dbraw/zinc/71/92/08/519719208.db2.gz QIBBWZHFRRJHEW-FMQZQXMHSA-N 0 0 466.394 4.294 10 0 JIAERN CC(=O)Nc1nonc1N1C(=N)S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C1=O ZINC000033664900 519753735 /nfs/dbraw/zinc/75/37/35/519753735.db2.gz MWFKGOKSNWAYRY-UYAJQHSGSA-N 0 0 479.396 4.242 10 0 JIAERN CCCNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 ZINC000014743863 520186381 /nfs/dbraw/zinc/18/63/81/520186381.db2.gz NDDNOMPDQATRIT-IBGZPJMESA-N 0 0 464.566 4.253 10 0 JIAERN CCOC(=O)CCCSCCCC1(CCCSCCCC(=O)OCC)OCCO1 ZINC000005839512 520662434 /nfs/dbraw/zinc/66/24/34/520662434.db2.gz AUIYQHKMHOAAFP-UHFFFAOYSA-N 0 0 450.663 4.443 10 0 JIAERN CCOc1ccc(N2C(=O)c3cc(C4CC4)nn3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000021852399 521039272 /nfs/dbraw/zinc/03/92/72/521039272.db2.gz KCSWHFHUCADBSQ-SANMLTNESA-N 0 0 450.583 4.417 10 0 JIAERN CCNC(=O)[C@H]1[C@@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccccc1 ZINC000036215111 521747036 /nfs/dbraw/zinc/74/70/36/521747036.db2.gz XVKVGQNLXHYPBA-DHIUTWEWSA-N 0 0 461.493 4.276 10 0 JIAERN COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1ccccc1C(F)(F)F)CC2 ZINC000020454561 522017783 /nfs/dbraw/zinc/01/77/83/522017783.db2.gz CIQXUFGIUYHGLX-INIZCTEOSA-N 0 0 489.494 4.018 10 0 JIAERN COCc1c(C(=O)N[C@H](c2ccncc2)c2ccc(C)cc2)cnn1-c1nccc(-c2ccco2)n1 ZINC000014975986 522899541 /nfs/dbraw/zinc/89/95/41/522899541.db2.gz KRPLPGDLTILCJP-VWLOTQADSA-N 0 0 480.528 4.292 10 0 JIAERN COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000014988066 523213519 /nfs/dbraw/zinc/21/35/19/523213519.db2.gz ODUMYFJOWADKRY-OAQYLSRUSA-N 0 0 475.467 4.205 10 0 JIAERN COCCCN(Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C[C@@H](O)Cc1ccccc1 ZINC000036205523 523270394 /nfs/dbraw/zinc/27/03/94/523270394.db2.gz SUHFKZDBYSYUDG-NRFANRHFSA-N 0 0 463.603 4.094 10 0 JIAERN COCCN(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1ccc(C)cc1 ZINC000036094419 523740461 /nfs/dbraw/zinc/74/04/61/523740461.db2.gz DYOBVGGAZKTLAE-UHFFFAOYSA-N 0 0 460.983 4.465 10 0 JIAERN COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)CN1Cc1ccc2ccccc2c1 ZINC000014994070 523788934 /nfs/dbraw/zinc/78/89/34/523788934.db2.gz KTUJXJMQZYSPPA-DHLKQENFSA-N 0 0 455.558 4.484 10 0 JIAERN COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2cccc3ccccc32)(c2ccccc2Cl)C1=O ZINC000012217192 523798090 /nfs/dbraw/zinc/79/80/90/523798090.db2.gz DOHKDIUANPCRBC-MHZLTWQESA-N 0 0 478.976 4.185 10 0 JIAERN COc1ccc(CC(=O)N2CCc3nc(N4CCCC4)nc(Oc4ccc(F)cc4)c3C2)cc1 ZINC000034759828 523897654 /nfs/dbraw/zinc/89/76/54/523897654.db2.gz IREMYNZRMWNVBK-UHFFFAOYSA-N 0 0 462.525 4.144 10 0 JIAERN COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4cccc(C)c4)C3)CCC(=O)N2)c(F)c1 ZINC000014883138 524159251 /nfs/dbraw/zinc/15/92/51/524159251.db2.gz UHPUHLPEVHUYFJ-LYZGTLIUSA-N 0 0 482.596 4.432 10 0 JIAERN Cc1ccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(C4CCCC4)C3=O)CC2)c(C)c1 ZINC000014885547 524959484 /nfs/dbraw/zinc/95/94/84/524959484.db2.gz QRPHUKFDYSCHCK-LJAQVGFWSA-N 0 0 491.607 4.121 10 0 JIAERN Cc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014975524 525644065 /nfs/dbraw/zinc/64/40/65/525644065.db2.gz VPLWLJHUULIPEN-LJQANCHMSA-N 0 0 456.403 4.205 10 0 JIAERN CSc1ccc(-c2ccc(C(=O)NCc3cn4ccsc4n3)c(N3CCC(O)CC3)n2)cc1 ZINC000014996119 525947149 /nfs/dbraw/zinc/94/71/49/525947149.db2.gz IFKIBYMRCFYDFU-UHFFFAOYSA-N 0 0 479.631 4.071 10 0 JIAERN COc1cccc(OC)c1C(=O)N1CCC([C@@H](Cc2ccc(F)cc2F)N(C)C(=O)C2CC2)CC1 ZINC000014881054 526214955 /nfs/dbraw/zinc/21/49/55/526214955.db2.gz HUMCOPOSQFVIJZ-JOCHJYFZSA-N 0 0 486.559 4.314 10 0 JIAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccc(Cl)cc3)n12 ZINC000033292110 526216507 /nfs/dbraw/zinc/21/65/07/526216507.db2.gz RBCGUIZGGBSVOJ-UHFFFAOYSA-N 0 0 469.998 4.213 10 0 JIAERN O=C(c1cccc(I)c1Br)N1CCC2(C1)SCCS2 ZINC000042750380 526768271 /nfs/dbraw/zinc/76/82/71/526768271.db2.gz UHDGXOPQUZKTPB-UHFFFAOYSA-N 0 0 470.195 4.076 10 0 JIAERN NC(=O)c1c(NC(=O)C(=S)Nc2ccc(Br)cc2)sc2c1CCCCC2 ZINC000020478543 527019606 /nfs/dbraw/zinc/01/96/06/527019606.db2.gz JQCFEKWZATXWBW-UHFFFAOYSA-N 0 0 452.399 4.256 10 0 JIAERN CC1CCC(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)CC1 ZINC000009831488 555534121 /nfs/dbraw/zinc/53/41/21/555534121.db2.gz UQJHPOPTUGQFSS-UHFFFAOYSA-N 0 0 477.996 4.373 10 0 JIAERN COc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)c1 ZINC000020274175 555749277 /nfs/dbraw/zinc/74/92/77/555749277.db2.gz CZBPQJPYCIBKKJ-UHFFFAOYSA-N 0 0 451.995 4.409 10 0 JIAERN COCC(=O)Nc1c2cc(NCc3ccc(OC)c(C)c3)cnc2n(CCC(C)C)c1C(=O)OC ZINC000014531873 555819319 /nfs/dbraw/zinc/81/93/19/555819319.db2.gz HWTKWFGLSRBGLI-UHFFFAOYSA-N 0 0 482.581 4.383 10 0 JIAERN C[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 ZINC000011840632 555833548 /nfs/dbraw/zinc/83/35/48/555833548.db2.gz JXMBYVIBKVGDDJ-ZHRRBRCNSA-N 0 0 485.989 4.298 10 0 JIAERN Cc1c[nH]c(C(=O)N2CCC3(C[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)n1 ZINC000011880653 555849038 /nfs/dbraw/zinc/84/90/38/555849038.db2.gz WUHQGASPEUUQIX-DEOSSOPVSA-N 0 0 456.590 4.299 10 0 JIAERN CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C ZINC000035570380 569704962 /nfs/dbraw/zinc/70/49/62/569704962.db2.gz BDSYKGHYMJNPAB-LNWOGWPKSA-N 0 0 484.967 4.051 10 0 JIAERN CN1CCN(C(=O)c2cccc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)c2)CC1 ZINC000095925559 569730226 /nfs/dbraw/zinc/73/02/26/569730226.db2.gz IZDBIEPBDBSXIY-UHFFFAOYSA-N 0 0 473.602 4.266 10 0 JIAERN COc1ccc(C2=NN(C(=O)CN(C)C(=O)c3cccs3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000035947600 569734585 /nfs/dbraw/zinc/73/45/85/569734585.db2.gz KTJBBHHPPUFJCJ-OAQYLSRUSA-N 0 0 451.523 4.346 10 0 JIAERN O=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)c(C(=O)N2CCCCC2)c1)c1ccc(F)cc1 ZINC000036019447 569749882 /nfs/dbraw/zinc/74/98/82/569749882.db2.gz QIPXAKCLZPQWSR-UHFFFAOYSA-N 0 0 492.595 4.153 10 0 JIAERN CCc1ccc(C(=O)N2CCN([C@H](C(=O)Nc3ccc(NC(C)=O)cc3)C3CCCC3)CC2)cc1 ZINC000036312022 569759912 /nfs/dbraw/zinc/75/99/12/569759912.db2.gz XFHKHBMKSYBWNG-SANMLTNESA-N 0 0 476.621 4.163 10 0 JIAERN Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCCN1CCOCC1)nc2-c1ccc(Cl)cc1 ZINC000037357953 569783615 /nfs/dbraw/zinc/78/36/15/569783615.db2.gz DHLKWEZPMFSKII-UHFFFAOYSA-N 0 0 484.391 4.116 10 0 JIAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c2c(ccc1Br)OCO2 ZINC000048545654 569846399 /nfs/dbraw/zinc/84/63/99/569846399.db2.gz CPQAAVKWQMCCSY-LJQANCHMSA-N 0 0 462.340 4.345 10 0 JIAERN Cc1ccc(Cn2c3nnc(SCC(=O)N(C(C)C)C(C)C)n3c3ccccc3c2=O)cc1 ZINC000003511900 194334413 /nfs/dbraw/zinc/33/44/13/194334413.db2.gz JEYAXKZKTOXYEP-UHFFFAOYSA-N 0 0 463.607 4.138 10 0 JIAERN C[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840692 194362940 /nfs/dbraw/zinc/36/29/40/194362940.db2.gz PNSRYUSHXDLSFM-XCEWWVOQSA-N 0 0 496.739 4.168 10 0 JIAERN CO[C@@H]1O[C@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000004213726 194384863 /nfs/dbraw/zinc/38/48/63/194384863.db2.gz MYVXMYUGQJQBIV-DJOAIXOZSA-N 0 0 464.558 4.106 10 0 in-man JIAERN COCCNC(=O)Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021353610 195297093 /nfs/dbraw/zinc/29/70/93/195297093.db2.gz FGYVSAMSMAHWPY-UHFFFAOYSA-N 0 0 459.980 4.128 10 0 JIAERN COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)C2 ZINC000012281560 521895355 /nfs/dbraw/zinc/89/53/55/521895355.db2.gz WUFIGSBROCLAHE-NRFANRHFSA-N 0 0 476.598 4.469 10 0 JIAERN CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O ZINC000014880980 521927005 /nfs/dbraw/zinc/92/70/05/521927005.db2.gz WOWIAEMAYSWQLB-DEOSSOPVSA-N 0 0 471.601 4.251 10 0 JIAERN CN(C)c1ccc(C(=O)N[C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)N2CCCC2)cc1 ZINC000012490906 522154566 /nfs/dbraw/zinc/15/45/66/522154566.db2.gz KIHKLVLVUZRGHS-GOUQPXDXSA-N 0 0 469.670 4.221 10 0 JIAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cn5ccccc5n4)c(C)o3)cc2)o1 ZINC000012246273 522965858 /nfs/dbraw/zinc/96/58/58/522965858.db2.gz LOZKVJZMTAZHQS-UHFFFAOYSA-N 0 0 485.500 4.219 10 0 JIAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(Cc1cc(C)c(OC)cc1C)C2 ZINC000014732321 523614028 /nfs/dbraw/zinc/61/40/28/523614028.db2.gz APWAZALMRYMNEO-UHFFFAOYSA-N 0 0 487.648 4.049 10 0 JIAERN COc1ccc(C(=O)N2CCC[C@H](c3cccc(C(=O)N4CCN(c5ccccn5)CC4)c3)C2)cc1 ZINC000033034724 523642230 /nfs/dbraw/zinc/64/22/30/523642230.db2.gz UIGCDITXBARBID-VWLOTQADSA-N 0 0 484.600 4.072 10 0 JIAERN COC(=O)[C@H]1CCCCN1Cc1nc2ccc(Cl)cc2c(NCc2cccc(OC)c2OC)n1 ZINC000014977341 523947024 /nfs/dbraw/zinc/94/70/24/523947024.db2.gz OOIHHDBRGLLJGV-HXUWFJFHSA-N 0 0 484.984 4.440 10 0 JIAERN CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4c(F)cccc4Cl)n3c2c1 ZINC000033256759 523999382 /nfs/dbraw/zinc/99/93/82/523999382.db2.gz SJBXIAGRIJEUEQ-LBPRGKRZSA-N 0 0 473.961 4.194 10 0 JIAERN COc1ccc(Cl)cc1NC(=O)CSc1nnc2n1c1ccc(F)cc1c(=O)n2CC(C)C ZINC000033255113 524229970 /nfs/dbraw/zinc/22/99/70/524229970.db2.gz LEWZACFHZVFMLH-UHFFFAOYSA-N 0 0 489.960 4.232 10 0 JIAERN COc1ccc(NC(=O)N2CCN(CCn3c4ncccc4nc3C(C)C)CC2)cc1Cl ZINC000033139858 524547070 /nfs/dbraw/zinc/54/70/70/524547070.db2.gz UOOOQNVJQJNWLT-UHFFFAOYSA-N 0 0 456.978 4.066 10 0 JIAERN Cc1ccc(Cl)cc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CC(C)C ZINC000033254959 524745309 /nfs/dbraw/zinc/74/53/09/524745309.db2.gz TYPHWBZEIKMTKK-UHFFFAOYSA-N 0 0 455.971 4.393 10 0 JIAERN Cc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc23)cc1 ZINC000021867248 525868284 /nfs/dbraw/zinc/86/82/84/525868284.db2.gz LSNXOMUHNBAPFJ-UHFFFAOYSA-N 0 0 482.519 4.060 10 0 JIAERN C[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)[C@H]2CC[C@@H](O)[C@H]1CC(=O)NCc1ccco1 ZINC000004236901 525915816 /nfs/dbraw/zinc/91/58/16/525915816.db2.gz VVOQUOYGZOPTET-QAMOTDQXSA-N 0 0 467.606 4.464 10 0 JIAERN Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2cccc(Cn3cccn3)c2)C1 ZINC000014992050 526102052 /nfs/dbraw/zinc/10/20/52/526102052.db2.gz UOAXBTCBPBHDCA-GOTSBHOMSA-N 0 0 477.634 4.321 10 0 JIAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3cccc(Cl)c3)n12 ZINC000033292111 526217045 /nfs/dbraw/zinc/21/70/45/526217045.db2.gz JXXXKKIABROKFR-UHFFFAOYSA-N 0 0 469.998 4.213 10 0 JIAERN O=C(NCc1csc(-c2ccccc2)n1)[C@H]1CCCN1C(=O)c1ccc(Br)o1 ZINC000033129845 526809603 /nfs/dbraw/zinc/80/96/03/526809603.db2.gz OYFDQFIYFWIAIW-OAHLLOKOSA-N 0 0 460.353 4.087 10 0 JIAERN COc1cc([C@H]2C[C@H](NNc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000003053327 554425113 /nfs/dbraw/zinc/42/51/13/554425113.db2.gz HFDFGULYSHLLPL-MZNJEOGPSA-N 0 0 450.491 4.298 10 0 JIAERN Cc1cc(Br)c(NC(=O)CN(C)CCOc2ccccc2)c(Br)c1 ZINC000009119422 554910445 /nfs/dbraw/zinc/91/04/45/554910445.db2.gz IFCUXJZPWXXULG-UHFFFAOYSA-N 0 0 456.178 4.469 10 0 JIAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccccc3Cl)c21 ZINC000009841414 555544318 /nfs/dbraw/zinc/54/43/18/555544318.db2.gz PTGPESSIFWAHSC-UHFFFAOYSA-N 0 0 499.814 4.204 10 0 JIAERN C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 ZINC000011840633 555833576 /nfs/dbraw/zinc/83/35/76/555833576.db2.gz JXMBYVIBKVGDDJ-AOMKIAJQSA-N 0 0 485.989 4.298 10 0 JIAERN O=C([C@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2)N1CCN(c2ccccn2)CC1 ZINC000012158845 555929564 /nfs/dbraw/zinc/92/95/64/555929564.db2.gz HLRVOYOGZZHBNE-RUZDIDTESA-N 0 0 486.660 4.261 10 0 JIAERN CC(C)c1ccc(NC(=O)CSc2nnc3[nH]c(=O)c4[nH]cc(-c5ccccc5)c4n32)cc1 ZINC000015829049 556015762 /nfs/dbraw/zinc/01/57/62/556015762.db2.gz IQCGUYKZZUZPDW-UHFFFAOYSA-N 0 0 458.547 4.420 10 0 JIAERN Cc1cc(C(=O)N2CCN(c3nc4nccc(-c5cc(Cl)ccc5Cl)n4n3)CC2)c(C)o1 ZINC000025145414 556184155 /nfs/dbraw/zinc/18/41/55/556184155.db2.gz BFKMNBCBVMVBFI-UHFFFAOYSA-N 0 0 471.348 4.270 10 0 JIAERN COCCCNC(=O)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1 ZINC000034707488 569649883 /nfs/dbraw/zinc/64/98/83/569649883.db2.gz QGEOTQIIGXSFDP-UHFFFAOYSA-N 0 0 455.565 4.042 10 0 JIAERN Cc1sc(C2=C(N)N(Cc3ccc4c(c3)OCO4)CC2=O)nc1-c1ccc(Br)cc1 ZINC000034784655 569659258 /nfs/dbraw/zinc/65/92/58/569659258.db2.gz VDKNCBSAZBQZFY-UHFFFAOYSA-N 0 0 484.375 4.322 10 0 JIAERN C[C@H]1CN(C(=O)CN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000034829881 569663450 /nfs/dbraw/zinc/66/34/50/569663450.db2.gz REDXORNBBOLIRQ-XDHUDOTRSA-N 0 0 483.634 4.269 10 0 JIAERN O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)CC1 ZINC000035744854 569709523 /nfs/dbraw/zinc/70/95/23/569709523.db2.gz SPXXNFANKLIXDY-XMHGGMMESA-N 0 0 479.577 4.130 10 0 JIAERN CC(=O)Nc1ccc(C(=O)c2cc(-c3ccc(NC(C)=O)cc3)c(N3CCOCC3)s2)cc1 ZINC000085430283 569711031 /nfs/dbraw/zinc/71/10/31/569711031.db2.gz SIHMSOWJWFCAKS-UHFFFAOYSA-N 0 0 463.559 4.400 10 0 JIAERN COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)c2cccc4ccccc42)CC3)c1 ZINC000035828942 569712738 /nfs/dbraw/zinc/71/27/38/569712738.db2.gz QLTGYJXAZDEIKU-UHFFFAOYSA-N 0 0 494.595 4.264 10 0 JIAERN C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CCN1C(=O)COc1ccccc1 ZINC000037623544 569799425 /nfs/dbraw/zinc/79/94/25/569799425.db2.gz UBNUKTAGOKDCGQ-MRXNPFEDSA-N 0 0 456.905 4.178 10 0 JIAERN Cc1c(C(=O)Nc2nc3ccccc3s2)sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c12 ZINC000002926561 194171694 /nfs/dbraw/zinc/17/16/94/194171694.db2.gz UEJPEDBPZIPALV-KBPBESRZSA-N 0 0 495.630 4.133 10 0 JIAERN COc1ccc([C@@H]2[C@H](C(=O)N(C)C3CCCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630474 194344189 /nfs/dbraw/zinc/34/41/89/194344189.db2.gz WLFOUHADHPMJCK-JWQCQUIFSA-N 0 0 466.578 4.414 10 0 JIAERN O=C(C1CCCCC1)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 ZINC000004236367 194385601 /nfs/dbraw/zinc/38/56/01/194385601.db2.gz KMPAIJDJUWNGMW-RTWAWAEBSA-N 0 0 455.555 4.406 10 0 biogenic JIAERN CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004759427 194395265 /nfs/dbraw/zinc/39/52/65/194395265.db2.gz WEROKJVUSKDFSN-CQSZACIVSA-N 0 0 451.386 4.270 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)C[C@H]1C ZINC000004759462 519638796 /nfs/dbraw/zinc/63/87/96/519638796.db2.gz HQPIJYVANWSDHN-YJYMSZOUSA-N 0 0 463.397 4.103 10 0 JIAERN CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)C[C@H](c2ccco2)c2ccccc2)CC1=O ZINC000014538274 519732188 /nfs/dbraw/zinc/73/21/88/519732188.db2.gz DUMIKXQJLYRNSC-RPBOFIJWSA-N 0 0 475.589 4.109 10 0 JIAERN COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3cc(C)nn3C)CC2)n1 ZINC000019739748 521780813 /nfs/dbraw/zinc/78/08/13/521780813.db2.gz MEXWTNLBAUZRTH-UHFFFAOYSA-N 0 0 469.586 4.083 10 0 JIAERN COCCCN1C(=O)C[C@@](CC(=O)NC2c3ccccc3-c3ccccc32)(c2ccccc2C)C1=O ZINC000014991329 523287243 /nfs/dbraw/zinc/28/72/43/523287243.db2.gz DHWQVQNGMSWSSZ-PMERELPUSA-N 0 0 482.580 4.305 10 0 JIAERN COc1ccc(-n2nc3c(c2NC(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)CSC3)cc1 ZINC000033572240 523347305 /nfs/dbraw/zinc/34/73/05/523347305.db2.gz YJNKVRZHYMDOQI-YHYXMXQVSA-N 0 0 467.547 4.305 10 0 JIAERN CC[C@H](C)C(=O)Nc1c2cc(N[C@@H](C)CSC)cnc2n(C[C@H]2CCCO2)c1C(=O)OC ZINC000014745109 523838082 /nfs/dbraw/zinc/83/80/82/523838082.db2.gz ODPGVCHQZQATBT-YQQAZPJKSA-N 0 0 462.616 4.150 10 0 JIAERN Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)COc2ccccc2)C(C)C)o1 ZINC000016650503 524419864 /nfs/dbraw/zinc/41/98/64/524419864.db2.gz FFKXLFVNOHILHW-UHFFFAOYSA-N 0 0 478.545 4.162 10 0 JIAERN COc1ccccc1CN(CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NC[C@@H]2CCCO2)co1 ZINC000036072583 524441387 /nfs/dbraw/zinc/44/13/87/524441387.db2.gz XLGMTSDEVFKXPC-QFIPXVFZSA-N 0 0 488.588 4.318 10 0 JIAERN COc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000033254989 524598879 /nfs/dbraw/zinc/59/88/79/524598879.db2.gz SGBLXOJGELDAOH-UHFFFAOYSA-N 0 0 485.569 4.140 10 0 JIAERN C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CCN1C(=O)COc1ccccc1 ZINC000037623545 524666481 /nfs/dbraw/zinc/66/64/81/524666481.db2.gz UBNUKTAGOKDCGQ-INIZCTEOSA-N 0 0 456.905 4.178 10 0 JIAERN Cc1ccc(-c2ncccc2C(=O)N2CCC(C(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000021654544 525835598 /nfs/dbraw/zinc/83/55/98/525835598.db2.gz YTWUOBCZOWSHLH-UHFFFAOYSA-N 0 0 468.601 4.258 10 0 JIAERN Cc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)o1 ZINC000020407365 525982172 /nfs/dbraw/zinc/98/21/72/525982172.db2.gz PBBQSYIWVFGBEO-CVGPFBNFSA-N 0 0 489.984 4.429 10 0 JIAERN O=C(NCc1ccc2c(c1)OCO2)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251453 526701716 /nfs/dbraw/zinc/70/17/16/526701716.db2.gz SOLIAPYZWJRUFW-UHFFFAOYSA-N 0 0 490.360 4.405 10 0 JIAERN O=C(COc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)c1cccs1)CC2)N1CCSCC1 ZINC000037602740 526971452 /nfs/dbraw/zinc/97/14/52/526971452.db2.gz JVQFYKDGBRXPGA-VWLOTQADSA-N 0 0 478.639 4.490 10 0 JIAERN O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 ZINC000034683664 527275142 /nfs/dbraw/zinc/27/51/42/527275142.db2.gz MPHOMWQQBHSLHE-UHFFFAOYSA-N 0 0 482.577 4.457 10 0 JIAERN O=C(Nc1ccc2c(c1)OCCO2)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 ZINC000033038223 527284329 /nfs/dbraw/zinc/28/43/29/527284329.db2.gz BSWNDTDIJNLGMR-UHFFFAOYSA-N 0 0 456.502 4.492 10 0 JIAERN [NH3+][C@H](Cc1ccc(Br)cc1)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071613401 527388030 /nfs/dbraw/zinc/38/80/30/527388030.db2.gz MGBLEUBYFAUBBK-PKTZIBPZSA-N 0 0 480.358 4.375 10 0 JIAERN FC(F)(F)c1cc(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)ccc1Cl ZINC000020479307 527680348 /nfs/dbraw/zinc/68/03/48/527680348.db2.gz NKKZHJFFEJOOCU-UHFFFAOYSA-N 0 0 458.937 4.285 10 0 JIAERN CN1CCN(Cc2cccc(C(=O)c3cccc(CN4CCN(C)CC4)c3C3CC3)c2C2CC2)CC1 ZINC000095934026 536416882 /nfs/dbraw/zinc/41/68/82/536416882.db2.gz XSLHCXCHBLYELU-UHFFFAOYSA-N 0 0 486.704 4.167 10 0 JIAERN O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1)Nc1ccc(Br)cc1 ZINC000002457639 554222576 /nfs/dbraw/zinc/22/25/76/554222576.db2.gz VCFXXKDAPCCCGQ-UHFFFAOYSA-N 0 0 474.315 4.154 10 0 JIAERN COC(=O)[C@@H](NC(=O)c1ccc(-n2cc(NC(=O)c3ccc(C)cc3C)cn2)cc1)c1ccccc1 ZINC000015001652 555846512 /nfs/dbraw/zinc/84/65/12/555846512.db2.gz ITHZGFRLUWZUCF-VWLOTQADSA-N 0 0 482.540 4.386 10 0 JIAERN Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)c1c(F)cccc1Cl)C2 ZINC000012100241 555907769 /nfs/dbraw/zinc/90/77/69/555907769.db2.gz HXUFZQILJTYPQN-UHFFFAOYSA-N 0 0 457.958 4.301 10 0 JIAERN CCn1c2ccccc2nc(N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1=O ZINC000022581319 555940022 /nfs/dbraw/zinc/94/00/22/555940022.db2.gz IYQHASTWAGUPRI-UHFFFAOYSA-N 0 0 458.606 4.114 10 0 JIAERN CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 ZINC000008588989 562941756 /nfs/dbraw/zinc/94/17/56/562941756.db2.gz IVKWJZZQLXFBAW-KRWDZBQOSA-N 0 0 496.029 4.169 10 0 JIAERN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)C(F)F)c(Cl)c1 ZINC000031500227 563108242 /nfs/dbraw/zinc/10/82/42/563108242.db2.gz XHSOPTBUHFYQMJ-UHFFFAOYSA-N 0 0 474.766 4.212 10 0 JIAERN O=C(Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)nc1)c1cccc(C(F)(F)F)c1 ZINC000034667727 569640430 /nfs/dbraw/zinc/64/04/30/569640430.db2.gz BIUBLJDIWUIQAV-UHFFFAOYSA-N 0 0 472.442 4.454 10 0 JIAERN C[C@@H]1C[C@@H](O)n2c(=O)c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3nc2N1 ZINC000065748996 569676718 /nfs/dbraw/zinc/67/67/18/569676718.db2.gz SNGCXWAFWUKDGW-AUSIDOKSSA-N 0 0 463.541 4.058 10 0 in-vitro JIAERN C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O1 ZINC000035653246 569705869 /nfs/dbraw/zinc/70/58/69/569705869.db2.gz RYPRQSQRWYABQL-FFFNHMGKSA-N 0 0 460.482 4.430 10 0 in-vitro JIAERN COC(=O)c1c(C)c(C(=O)CN(Cc2cccnc2)C(=O)c2ccccc2Cl)c(C)n1C ZINC000036014414 569748873 /nfs/dbraw/zinc/74/88/73/569748873.db2.gz MOEPJTMHVLJNBL-UHFFFAOYSA-N 0 0 453.926 4.002 10 0 JIAERN Cc1ccc(C)c(Cc2c(C)nc(C)nc2N2CCN(C[C@@H](O)COc3ccccc3C)CC2)c1 ZINC000036340299 569763753 /nfs/dbraw/zinc/76/37/53/569763753.db2.gz LOHHPDIARLFBHI-AREMUKBSSA-N 0 0 474.649 4.171 10 0 JIAERN CCCCC/C=C/C=C/C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000299817866 570177701 /nfs/dbraw/zinc/17/77/01/570177701.db2.gz XMXZQPNIMGCMHC-KQWFYKIJSA-N 0 0 498.660 4.059 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)NC1CCCCCCC1 ZINC000003294040 194268990 /nfs/dbraw/zinc/26/89/90/194268990.db2.gz PPPVQYRYIFHMAP-UHFFFAOYSA-N 0 0 461.591 4.355 10 0 JIAERN CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CSC)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840934 194363303 /nfs/dbraw/zinc/36/33/03/194363303.db2.gz RSVYEKVZKWLHQJ-RTIIJKHOSA-N 0 0 467.701 4.002 10 0 JIAERN CCO[C@@H]1O[C@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O ZINC000003956887 194367209 /nfs/dbraw/zinc/36/72/09/194367209.db2.gz ULLNJSBQMBKOJH-MUPNWXRXSA-N 0 0 478.585 4.496 10 0 JIAERN C[C@H](NC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)c1ccccc1 ZINC000009831565 194982037 /nfs/dbraw/zinc/98/20/37/194982037.db2.gz FDCXELAQRLLXTC-FQEVSTJZSA-N 0 0 465.557 4.097 10 0 JIAERN Cc1nc(N2CCC(C(=O)NCC3(N4CCOCC4)CCCC3)CC2)nc2ccc(C(C)C)cc12 ZINC000020995150 195264025 /nfs/dbraw/zinc/26/40/25/195264025.db2.gz JHILREYAGKJOHZ-UHFFFAOYSA-N 0 0 479.669 4.039 10 0 JIAERN CCCS(=O)(=O)N1CCN(c2nc([C@@H](C)CC)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000096316950 130059874 /nfs/dbraw/zinc/05/98/74/130059874.db2.gz QVESFKFQRWIGRV-SFHVURJKSA-N 0 0 462.635 4.144 10 0 JIAERN CC(=O)[C@H](C(=O)Nc1ccccc1)C(NC(=O)CCc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000020161492 518210631 /nfs/dbraw/zinc/21/06/31/518210631.db2.gz VKULOAUQBPSJGA-GOSISDBHSA-N 0 0 474.401 4.443 10 0 JIAERN CC(C)CC(=O)N1CCc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2[C@H]1c1cccc(F)c1 ZINC000037602512 519581329 /nfs/dbraw/zinc/58/13/29/519581329.db2.gz AINBVXKNYAVLSB-YIXXDRMTSA-N 0 0 468.569 4.020 10 0 JIAERN CCN(CC)c1cc(COC)nc(SCc2cccc(C(=O)NCc3ccncc3)c2)n1 ZINC000036061604 520878058 /nfs/dbraw/zinc/87/80/58/520878058.db2.gz TZTXXRSRMYUISP-UHFFFAOYSA-N 0 0 451.596 4.087 10 0 JIAERN CCN(CC)c1ccc(C(=O)Nn2cc(C(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1 ZINC000004734104 520889106 /nfs/dbraw/zinc/88/91/06/520889106.db2.gz DMQUZZJXVJUMQG-UHFFFAOYSA-N 0 0 460.578 4.104 10 0 JIAERN CCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014740468 521527777 /nfs/dbraw/zinc/52/77/77/521527777.db2.gz NLAXPYYCZGKGCQ-UHFFFAOYSA-N 0 0 461.591 4.024 10 0 JIAERN CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1c[nH]c3ccccc13)CC2 ZINC000014748376 521604439 /nfs/dbraw/zinc/60/44/39/521604439.db2.gz PORMMYQYTOQWPB-UHFFFAOYSA-N 0 0 458.562 4.351 10 0 JIAERN CCCn1c2nnc(SCc3cccc(F)c3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256573 521641984 /nfs/dbraw/zinc/64/19/84/521641984.db2.gz ZLJQLUOIXJQBLB-UHFFFAOYSA-N 0 0 453.543 4.024 10 0 JIAERN CCNC(=O)[C@@H]1[C@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccccc1 ZINC000036215106 521744913 /nfs/dbraw/zinc/74/49/13/521744913.db2.gz XVKVGQNLXHYPBA-GOTSBHOMSA-N 0 0 461.493 4.276 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCC(C)C)cnc2n1Cc1ccccc1 ZINC000014536510 521768104 /nfs/dbraw/zinc/76/81/04/521768104.db2.gz RTIWJQXQTOGIBZ-HXUWFJFHSA-N 0 0 450.539 4.057 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccco2)c2cc(NCc3cnn(-c4ccc(F)cc4)c3)cnc2n1C ZINC000014533793 521772500 /nfs/dbraw/zinc/77/25/00/521772500.db2.gz BJTHPKYZBAJKBH-UHFFFAOYSA-N 0 0 488.479 4.142 10 0 JIAERN CN1CCCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c2nc3ccccc3nc21 ZINC000014168158 523804607 /nfs/dbraw/zinc/80/46/07/523804607.db2.gz NSEPQHPPPQGYON-VWLOTQADSA-N 0 0 477.568 4.070 10 0 JIAERN COc1ccc(CN(C)C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)cc1OC ZINC000014996404 523995090 /nfs/dbraw/zinc/99/50/90/523995090.db2.gz GDZSHQHXZJTDQA-GDLZYMKVSA-N 0 0 486.568 4.046 10 0 JIAERN COc1ccc(NC(=O)c2cccc(-c3ccc(S(=O)(=O)N4CCCC4)s3)c2)c(OC)c1 ZINC000064999810 524641089 /nfs/dbraw/zinc/64/10/89/524641089.db2.gz VFELRWGQLWSAPT-UHFFFAOYSA-N 0 0 472.588 4.469 10 0 JIAERN Cc1ccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CCC(=O)NC(C)C)cc1 ZINC000033292131 524649263 /nfs/dbraw/zinc/64/92/63/524649263.db2.gz ZHQBEBXAPASWDN-UHFFFAOYSA-N 0 0 469.998 4.213 10 0 JIAERN COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC[C@H](O)COC(C)C)cc2)n1 ZINC000036145695 524959493 /nfs/dbraw/zinc/95/94/93/524959493.db2.gz XYOZTNADMHTWBO-KRWDZBQOSA-N 0 0 451.354 4.448 10 0 JIAERN COc1ccc([C@H]2C[C@@H](C(=O)NCc3cccc(F)c3)CN(C(=O)C3CCCC3)C2)cc1OC ZINC000034710045 525422017 /nfs/dbraw/zinc/42/20/17/525422017.db2.gz XXFYAKWRMFQITI-FCHUYYIVSA-N 0 0 468.569 4.282 10 0 JIAERN Cc1ccc(S(=O)(=O)N2CCc3c(N)n(-c4ccccc4)nc3-c3cn(-c4ccccc4)nc32)cc1 ZINC000045796124 525552460 /nfs/dbraw/zinc/55/24/60/525552460.db2.gz TYKHVNHDTDDJRE-UHFFFAOYSA-N 0 0 496.596 4.367 10 0 JIAERN Cc1ccc(-c2nccc(N3CCC[C@@H](C(=O)Nc4ccc(N5CCOCC5)cc4)C3)n2)cc1 ZINC000064928992 525834772 /nfs/dbraw/zinc/83/47/72/525834772.db2.gz WOUWZSROSVKNRA-JOCHJYFZSA-N 0 0 457.578 4.144 10 0 JIAERN O=C(NCc1ccccc1F)C1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 ZINC000008590984 526750334 /nfs/dbraw/zinc/75/03/34/526750334.db2.gz LMUYYLOBLRNJHZ-UHFFFAOYSA-N 0 0 453.518 4.269 10 0 JIAERN O=C(NCc1ccncc1)c1ccc(CSc2nc(N3CCCC3)cc(C(F)(F)F)n2)o1 ZINC000036038736 526794123 /nfs/dbraw/zinc/79/41/23/526794123.db2.gz JWHFQZZHWRQEQK-UHFFFAOYSA-N 0 0 463.485 4.306 10 0 JIAERN Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 ZINC000014996430 526801221 /nfs/dbraw/zinc/80/12/21/526801221.db2.gz UJUBKQMDNDLUQE-QHCPKHFHSA-N 0 0 451.592 4.209 10 0 JIAERN O=C(Nc1cnn(-c2ccc(C(=O)N[C@@H](CCn3ccnc3)c3ccccc3)cc2)c1)c1cccnc1 ZINC000012244560 527483772 /nfs/dbraw/zinc/48/37/72/527483772.db2.gz BEIQOIUKPMDIHR-SANMLTNESA-N 0 0 491.555 4.278 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCCC4=CCCCC4)n3c3ccccc3c2=O)cc1 ZINC000009831395 555533427 /nfs/dbraw/zinc/53/34/27/555533427.db2.gz CCRFORYSAPVOLI-UHFFFAOYSA-N 0 0 469.589 4.340 10 0 JIAERN C[C@@H](CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)c1ccccc1 ZINC000009831336 555533438 /nfs/dbraw/zinc/53/34/38/555533438.db2.gz JQJLMTAMSRZZOB-IBGZPJMESA-N 0 0 483.547 4.084 10 0 JIAERN CCOc1cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Oc1nnnn1-c1ccccc1 ZINC000013729663 555602498 /nfs/dbraw/zinc/60/24/98/555602498.db2.gz BKGWPSAAOINIRB-QHCPKHFHSA-N 0 0 498.543 4.120 10 0 JIAERN CCc1ccc(N2C[C@H](c3nnc(NC(=O)/C=C/c4ccc5c(c4)OCO5)s3)CC2=O)cc1 ZINC000020580159 555834449 /nfs/dbraw/zinc/83/44/49/555834449.db2.gz RWVQSIDJMVZJKS-DKISHCGFSA-N 0 0 462.531 4.002 10 0 JIAERN CCc1ccc(N2C[C@@H](c3nnc(NC(=O)/C=C/c4ccc5c(c4)OCO5)s3)CC2=O)cc1 ZINC000020580156 555834534 /nfs/dbraw/zinc/83/45/34/555834534.db2.gz RWVQSIDJMVZJKS-BHMZLHOFSA-N 0 0 462.531 4.002 10 0 JIAERN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000012036047 555889139 /nfs/dbraw/zinc/88/91/39/555889139.db2.gz WKPSXFOEWKRKOE-LJQANCHMSA-N 0 0 470.516 4.103 10 0 JIAERN COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)[C@H](C)c4ccon4)c3C3CC3)ncc1CC2 ZINC000012025935 562958518 /nfs/dbraw/zinc/95/85/18/562958518.db2.gz MNAPETGCYROOKQ-OAHLLOKOSA-N 0 0 470.533 4.135 10 0 JIAERN CC(=O)Nc1ccc(CN=Nc2nnc(N=NCc3ccc(NC(C)=O)cc3)c3ccccc32)cc1 ZINC000017418344 563014136 /nfs/dbraw/zinc/01/41/36/563014136.db2.gz BDMPCNLISIQQQY-UHFFFAOYSA-N 0 0 480.532 4.439 10 0 JIAERN COc1ccccc1C(=O)N1CCCN(c2nc3c(s2)c(C)nn3-c2cccc(C)c2)CC1 ZINC000065300402 569671288 /nfs/dbraw/zinc/67/12/88/569671288.db2.gz WLZKKVZZFJCIDF-UHFFFAOYSA-N 0 0 461.591 4.460 10 0 JIAERN Cc1cccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)[C@@H](C)C3)cc3ccoc32)c1 ZINC000035844514 569715221 /nfs/dbraw/zinc/71/52/21/569715221.db2.gz OUTRAUYXLVZULV-IBGZPJMESA-N 0 0 495.576 4.265 10 0 JIAERN CC1CCC2(CC1)OC[C@@H](C(=O)NCc1cccnc1)N2C(=O)c1ccc(Cl)c(Cl)c1 ZINC000035981564 569742790 /nfs/dbraw/zinc/74/27/90/569742790.db2.gz KNIXZBBNHUTNKP-BOBCHSRXSA-N 0 0 462.377 4.452 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc(-c3cccc(C)c3)nc2Oc2ccc3c(c2)OCO3)C1 ZINC000035989788 569743913 /nfs/dbraw/zinc/74/39/13/569743913.db2.gz NCFFKNMRLLQBNP-LJQANCHMSA-N 0 0 489.528 4.388 10 0 JIAERN Cc1cccc(N2C(=O)[C@@H]3C=C[C@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)c1C ZINC000036019165 569749744 /nfs/dbraw/zinc/74/97/44/569749744.db2.gz HZZPYPURMZJNOE-YBTCADERSA-N 0 0 480.564 4.204 10 0 JIAERN Cc1cccc(N2C(=O)[C@H]3C=C[C@@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)c1C ZINC000036019168 569749761 /nfs/dbraw/zinc/74/97/61/569749761.db2.gz HZZPYPURMZJNOE-JTJIJKETSA-N 0 0 480.564 4.204 10 0 JIAERN COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccncc1 ZINC000052596227 569852458 /nfs/dbraw/zinc/85/24/58/569852458.db2.gz PPBLZCGXMYOZFF-OFNKIYASSA-N 0 0 473.602 4.018 10 0 JIAERN COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@@H](C(=O)NCc1cccc(F)c1)C2 ZINC000169677629 569868759 /nfs/dbraw/zinc/86/87/59/569868759.db2.gz AFIWTPPCRAVVHJ-JYFHCDHNSA-N 0 0 475.564 4.027 10 0 JIAERN Cc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@H]5C=C[C@H](C2=O)[C@H]3[C@@H]45)cc1C ZINC000248140587 570075289 /nfs/dbraw/zinc/07/52/89/570075289.db2.gz FJGBXHBDZDMJJD-LZNKSJHBSA-N 0 0 480.564 4.204 10 0 JIAERN C[C@H](CCc1ccccc1)NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003338400 194289091 /nfs/dbraw/zinc/28/90/91/194289091.db2.gz CSRXBNVWEYJPMT-LJQANCHMSA-N 0 0 483.597 4.263 10 0 JIAERN O=c1c2ccccc2n2c(SCc3nnc(-c4cccs4)o3)nnc2n1-c1ccccc1 ZINC000003535980 194336314 /nfs/dbraw/zinc/33/63/14/194336314.db2.gz XODKIPWMEFIUMS-UHFFFAOYSA-N 0 0 458.528 4.437 10 0 JIAERN O=C(Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O)NC[C@H]1CCCO1 ZINC000021353584 195297033 /nfs/dbraw/zinc/29/70/33/195297033.db2.gz BEJDSMXSVJRDTI-CQSZACIVSA-N 0 0 469.563 4.146 10 0 JIAERN CC(C)c1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1 ZINC000064950637 519838540 /nfs/dbraw/zinc/83/85/40/519838540.db2.gz DPCXGNIBCDQXHN-UHFFFAOYSA-N 0 0 459.587 4.040 10 0 JIAERN CCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 ZINC000014974925 519902943 /nfs/dbraw/zinc/90/29/43/519902943.db2.gz WLYWTGDTMWWNNG-UHFFFAOYSA-N 0 0 479.577 4.299 10 0 investigational JIAERN CCOc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)ccc1OC ZINC000014993249 520700525 /nfs/dbraw/zinc/70/05/25/520700525.db2.gz CFJRPWNWSZQJIM-UHFFFAOYSA-N 0 0 491.613 4.274 10 0 JIAERN CCOc1cnn(Cc2ccccc2)c(=O)c1Nc1cccc(C(=O)NCc2ccccc2)c1 ZINC000036083349 521600639 /nfs/dbraw/zinc/60/06/39/521600639.db2.gz WZPGDXNQHAKHHX-UHFFFAOYSA-N 0 0 454.530 4.364 10 0 JIAERN CCCn1c2nnc(SCc3ccccc3F)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256572 521641910 /nfs/dbraw/zinc/64/19/10/521641910.db2.gz FWJKUFRCTPOJRS-UHFFFAOYSA-N 0 0 453.543 4.024 10 0 JIAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(F)c(OC)c3)cnc2n1C ZINC000014742554 521769278 /nfs/dbraw/zinc/76/92/78/521769278.db2.gz NIJPQDVMQDFLFD-UHFFFAOYSA-N 0 0 492.507 4.381 10 0 JIAERN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC3CCCCCCC3)c2c1 ZINC000008812031 523178664 /nfs/dbraw/zinc/17/86/64/523178664.db2.gz QPXOLAMKASREME-LJQANCHMSA-N 0 0 473.639 4.324 10 0 JIAERN COc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(=O)n3n2)cc1 ZINC000033562405 523234169 /nfs/dbraw/zinc/23/41/69/523234169.db2.gz MMGPCHMQGSTEHB-HZHRSRAPSA-N 0 0 495.539 4.366 10 0 JIAERN CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1 ZINC000036213734 523987242 /nfs/dbraw/zinc/98/72/42/523987242.db2.gz RVPGCQFIQRLPDR-RDPSFJRHSA-N 0 0 464.610 4.261 10 0 JIAERN COc1ccccc1-n1c(CSc2ncnc3[nH]cnc32)nc2cccc(Cl)c2c1=O ZINC000016052698 524300879 /nfs/dbraw/zinc/30/08/79/524300879.db2.gz UMMYTDJYDSTEMB-UHFFFAOYSA-N 0 0 450.911 4.006 10 0 in-vivo JIAERN Cc1cccc(CSc2nc3ccncc3n2Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)c1 ZINC000008911974 524462406 /nfs/dbraw/zinc/46/24/06/524462406.db2.gz MDLXGZHOLDMXHN-UHFFFAOYSA-N 0 0 499.640 4.418 10 0 JIAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)CCc2cccnc2)C3)c1 ZINC000012247158 524791677 /nfs/dbraw/zinc/79/16/77/524791677.db2.gz MSJHEWCSAHUVNV-HXUWFJFHSA-N 0 0 452.938 4.472 10 0 JIAERN COc1cccc(C[C@@H](C2CCN(C(=O)c3ccsc3)CC2)N(C)C(=O)CCSC)c1 ZINC000014881975 526071567 /nfs/dbraw/zinc/07/15/67/526071567.db2.gz PJIPLRNCTHCITF-QFIPXVFZSA-N 0 0 460.665 4.432 10 0 JIAERN Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CCCN(c4nc5ncccc5n5cccc45)C3)c2c1 ZINC000033261420 526114435 /nfs/dbraw/zinc/11/44/35/526114435.db2.gz HQSIXWPIUKMRGE-HXUWFJFHSA-N 0 0 452.562 4.248 10 0 JIAERN O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cc(F)ccc4F)CC3)ccc2o1 ZINC000014996255 526519814 /nfs/dbraw/zinc/51/98/14/526519814.db2.gz DBZBLWFSPPJCHM-NRFANRHFSA-N 0 0 470.516 4.103 10 0 JIAERN Cc1nc(C)c(C(=O)N2CCC([C@@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)s1 ZINC000014960372 526692261 /nfs/dbraw/zinc/69/22/61/526692261.db2.gz PLLMKJVWOWEWSR-OAQYLSRUSA-N 0 0 461.578 4.370 10 0 JIAERN Cc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCN(c4ccccc4)CC3)cc(-c3ccccc3)c12 ZINC000045992159 527684226 /nfs/dbraw/zinc/68/42/26/527684226.db2.gz WLPZYUWRZOCXFL-FQEVSTJZSA-N 0 0 455.562 4.060 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(C)c(C)c2)C[C@H]1C ZINC000009560340 555356571 /nfs/dbraw/zinc/35/65/71/555356571.db2.gz NXFMOMILRAHKIO-OAHLLOKOSA-N 0 0 493.423 4.166 10 0 JIAERN COc1ccccc1NC(=O)N1CCC(C(=O)NCc2csc(-c3ccccc3)n2)CC1 ZINC000013354533 555382119 /nfs/dbraw/zinc/38/21/19/555382119.db2.gz KRVIUACVZNALKA-UHFFFAOYSA-N 0 0 450.564 4.379 10 0 JIAERN Cc1nonc1CN(C)[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000019836220 555507218 /nfs/dbraw/zinc/50/72/18/555507218.db2.gz JBYFLLCTNLWXKN-INIZCTEOSA-N 0 0 477.615 4.402 10 0 JIAERN COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1 ZINC000022063053 555868206 /nfs/dbraw/zinc/86/82/06/555868206.db2.gz QISVKQXLGLNOTM-ANMDKAQQSA-N 0 0 459.558 4.315 10 0 in-vitro JIAERN Cc1ccc(C(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)cc1C ZINC000025149005 556188736 /nfs/dbraw/zinc/18/87/36/556188736.db2.gz HTCHKGRXZJJAMU-UHFFFAOYSA-N 0 0 480.494 4.389 10 0 JIAERN CC[C@@H](C(=O)OCCN1CCN(CCOC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943152 563019986 /nfs/dbraw/zinc/01/99/86/563019986.db2.gz XYCYZUNVTJSIML-WMPKNSHKSA-N 0 0 466.622 4.078 10 0 in-man JIAERN COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1 ZINC000040933091 563156713 /nfs/dbraw/zinc/15/67/13/563156713.db2.gz NFTNRGTUJZJZRI-UHFFFAOYSA-N 0 0 460.365 4.145 10 0 JIAERN COc1ccc(CCN(C)C(=O)c2cnn3c2nccc3-c2cccc(Cl)c2)cc1OC ZINC000034786670 569659491 /nfs/dbraw/zinc/65/94/91/569659491.db2.gz AEFLMLXJUYYUST-UHFFFAOYSA-N 0 0 450.926 4.382 10 0 JIAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1OC)C(=O)Nc1ccc(OC)cc1 ZINC000034835740 569665124 /nfs/dbraw/zinc/66/51/24/569665124.db2.gz KMYYVEBTYJMMQH-AREMUKBSSA-N 0 0 476.577 4.381 10 0 JIAERN COc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2Cc1ncc(C)c(OC)c1C ZINC000077302283 569705746 /nfs/dbraw/zinc/70/57/46/569705746.db2.gz GJPZYHZOTROFEH-PGUFJCEWSA-N 0 0 494.617 4.442 10 0 in-vitro JIAERN CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000077303012 569705800 /nfs/dbraw/zinc/70/58/00/569705800.db2.gz XRRQNVSMIVDBQX-SEFGFODJSA-N 0 0 476.569 4.247 10 0 in-vitro JIAERN COC(=O)c1[nH]c(C)c(C(=O)[C@@H](C)N(Cc2ccccn2)C(=O)c2ccc(Cl)cc2)c1C ZINC000036005082 569746972 /nfs/dbraw/zinc/74/69/72/569746972.db2.gz JWUTYBBJCJFENR-MRXNPFEDSA-N 0 0 453.926 4.380 10 0 JIAERN O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCCc1ccccc1 ZINC000002968694 194186256 /nfs/dbraw/zinc/18/62/56/194186256.db2.gz KERPHNBSSWGBPD-QHCPKHFHSA-N 0 0 486.572 4.467 10 0 JIAERN COc1cc(/C=C/C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc(OC)c1OC ZINC000003008160 194202881 /nfs/dbraw/zinc/20/28/81/194202881.db2.gz KSVAXUIERUPYLN-RUDMXATFSA-N 0 0 455.511 4.436 10 0 JIAERN COc1ccc([C@@H]2[C@@H](C(=O)N(C)C3CCCCC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630472 194344092 /nfs/dbraw/zinc/34/40/92/194344092.db2.gz WLFOUHADHPMJCK-LOSJGSFVSA-N 0 0 466.578 4.414 10 0 JIAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)N[C@H]1CCCc2ccccc21 ZINC000003519321 194334832 /nfs/dbraw/zinc/33/48/32/194334832.db2.gz XDYGICSCMJJUEE-QFIPXVFZSA-N 0 0 481.581 4.319 10 0 JIAERN CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CSC)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840933 194363312 /nfs/dbraw/zinc/36/33/12/194363312.db2.gz RSVYEKVZKWLHQJ-AAMXNRIPSA-N 0 0 467.701 4.002 10 0 JIAERN Cc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)cc1 ZINC000009831484 194981756 /nfs/dbraw/zinc/98/17/56/194981756.db2.gz CPEBDYNGFFHZCU-UHFFFAOYSA-N 0 0 485.975 4.303 10 0 JIAERN O=C(Cn1c2c(-c3ccccc3)sc(=S)n2c2ccccc2c1=O)NC[C@H]1CCCO1 ZINC000021353537 195297010 /nfs/dbraw/zinc/29/70/10/195297010.db2.gz OMJSGAWSQXDKRT-MRXNPFEDSA-N 0 0 451.573 4.007 10 0 JIAERN O=C(Cn1c2c(-c3ccccc3)sc(=S)n2c2ccccc2c1=O)NC[C@@H]1CCCO1 ZINC000021353530 195297069 /nfs/dbraw/zinc/29/70/69/195297069.db2.gz OMJSGAWSQXDKRT-INIZCTEOSA-N 0 0 451.573 4.007 10 0 JIAERN COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c1 ZINC000057488892 195346298 /nfs/dbraw/zinc/34/62/98/195346298.db2.gz RLPDWWHHNIESHF-UHFFFAOYSA-N 0 0 469.563 4.312 10 0 JIAERN COCCNC(=O)c1cc2cc(NC(=O)COCc3ccccc3)ccc2n1CCC(C)C ZINC000096275660 130012510 /nfs/dbraw/zinc/01/25/10/130012510.db2.gz ZLYMTAAOAICLQE-UHFFFAOYSA-N 0 0 451.567 4.219 10 0 JIAERN CC(C)(C)c1ccc(Cn2cnc3c2c(=O)n(C[C@@H]2CCCO2)c(=O)n3-c2ccc(F)cc2)cc1 ZINC000034693665 519034634 /nfs/dbraw/zinc/03/46/34/519034634.db2.gz KCCCTNPHEOPKIW-QFIPXVFZSA-N 0 0 476.552 4.013 10 0 JIAERN CCCC[C@@H](CC)CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002496513 521035927 /nfs/dbraw/zinc/03/59/27/521035927.db2.gz PDZNKAUGEBOZFE-CQSZACIVSA-N 0 0 457.434 4.243 10 0 JIAERN COc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)C2 ZINC000012281561 521895143 /nfs/dbraw/zinc/89/51/43/521895143.db2.gz WUFIGSBROCLAHE-OAQYLSRUSA-N 0 0 476.598 4.469 10 0 JIAERN CC[C@@H](C)NC(=O)[C@@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1 ZINC000036213732 522198365 /nfs/dbraw/zinc/19/83/65/522198365.db2.gz RVPGCQFIQRLPDR-YKSBVNFPSA-N 0 0 464.610 4.261 10 0 JIAERN COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3cccc(Cn4nc(C)cc4C)c3)c(C)o2)c1 ZINC000014879131 522789352 /nfs/dbraw/zinc/78/93/52/522789352.db2.gz XVWTYSIXQASPSM-UHFFFAOYSA-N 0 0 487.560 4.027 10 0 JIAERN COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)[C@@H]2Cc4ccccc4O2)C3)cc1OC ZINC000019841784 523118283 /nfs/dbraw/zinc/11/82/83/523118283.db2.gz ZTNPHIZGCMXTIQ-VWLOTQADSA-N 0 0 461.514 4.104 10 0 JIAERN COCc1nc2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000014988064 523214215 /nfs/dbraw/zinc/21/42/15/523214215.db2.gz ODUMYFJOWADKRY-NRFANRHFSA-N 0 0 475.467 4.205 10 0 JIAERN COCCCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000033571230 523237438 /nfs/dbraw/zinc/23/74/38/523237438.db2.gz DMTWPDUBRCIEFH-UHFFFAOYSA-N 0 0 498.645 4.461 10 0 JIAERN CN(Cc1ccc2nccnc2c1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O ZINC000014878575 523285619 /nfs/dbraw/zinc/28/56/19/523285619.db2.gz BIPPDWOWEKZYGV-MHZLTWQESA-N 0 0 490.991 4.271 10 0 JIAERN CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cnn3cccnc23)CC1 ZINC000014986540 523951999 /nfs/dbraw/zinc/95/19/99/523951999.db2.gz SIFVBEWXNQCFFL-QFIPXVFZSA-N 0 0 491.592 4.166 10 0 JIAERN Cc1ccc(C)c(Cn2nc3n(c2=O)c2cc(C(=O)NC4CCCCC4)ccc2c(=O)n3C(C)C)c1 ZINC000045943718 524114296 /nfs/dbraw/zinc/11/42/96/524114296.db2.gz OCGAWMDUPOTZKQ-UHFFFAOYSA-N 0 0 487.604 4.119 10 0 JIAERN Cc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000014975521 525636128 /nfs/dbraw/zinc/63/61/28/525636128.db2.gz VPLWLJHUULIPEN-IBGZPJMESA-N 0 0 456.403 4.205 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)Nc1ccc(F)cc1 ZINC000008604851 526665378 /nfs/dbraw/zinc/66/53/78/526665378.db2.gz KZDOBOAJICUJEE-UHFFFAOYSA-N 0 0 475.911 4.456 10 0 JIAERN O=C(NCc1ccco1)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 ZINC000021867813 526780421 /nfs/dbraw/zinc/78/04/21/526780421.db2.gz UZYFWJLWZPEBTG-UHFFFAOYSA-N 0 0 453.380 4.192 10 0 JIAERN Cc1nc(SCc2ccc(C(=O)N3CCOCC3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064179 527020507 /nfs/dbraw/zinc/02/05/07/527020507.db2.gz VONJIAGYQWUCLA-UHFFFAOYSA-N 0 0 462.619 4.495 10 0 JIAERN O=c1nc(CN(Cc2ccccc2)C[C@@H](O)Cc2ccccc2)[nH]c2sc3c(c21)CCCC3 ZINC000036156648 527436991 /nfs/dbraw/zinc/43/69/91/527436991.db2.gz JAOLXYAQFUKODY-NRFANRHFSA-N 0 0 459.615 4.469 10 0 JIAERN CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1 ZINC000000837475 553792588 /nfs/dbraw/zinc/79/25/88/553792588.db2.gz FUXXIHDXDDFIQP-UHFFFAOYSA-N 0 0 458.561 4.250 10 0 JIAERN Cc1cc(C)cc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1 ZINC000009831546 555534126 /nfs/dbraw/zinc/53/41/26/555534126.db2.gz PRXJYKOJMGYCEK-UHFFFAOYSA-N 0 0 465.557 4.475 10 0 JIAERN COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)N2CC[C@@H](c3ccccc3F)C2)c1 ZINC000011909823 555856784 /nfs/dbraw/zinc/85/67/84/555856784.db2.gz XBPDKDNRSZDEAN-QGZVFWFLSA-N 0 0 464.541 4.195 10 0 JIAERN Cc1cn([C@H]2C[C@@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O ZINC000022067406 555869315 /nfs/dbraw/zinc/86/93/15/555869315.db2.gz GFDJOSNZNLVRCL-TWJOJJKGSA-N 0 0 486.543 4.479 10 0 in-vitro JIAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C2CC2)C3=O)C1)N1CCC(c2ccccc2)CC1 ZINC000012242920 555946113 /nfs/dbraw/zinc/94/61/13/555946113.db2.gz YQKISHYJVRWNPY-OAQYLSRUSA-N 0 0 457.574 4.068 10 0 JIAERN O=C(c1cncc(Br)c1)N1CCN(c2nccc(-c3cccc(C(F)(F)F)c3)n2)CC1 ZINC000023441084 556060008 /nfs/dbraw/zinc/06/00/08/556060008.db2.gz ANNXWTNEKZOYBT-UHFFFAOYSA-N 0 0 492.299 4.282 10 0 JIAERN COc1ccc([C@@H](C)N(C)Cc2nc3ccccc3c(N3CCN(C(=O)c4ccco4)CC3)n2)cc1 ZINC000012047801 562958918 /nfs/dbraw/zinc/95/89/18/562958918.db2.gz DHFXQCPRNCNPDO-HXUWFJFHSA-N 0 0 485.588 4.387 10 0 JIAERN COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1ccc2ccccc2n1 ZINC000013095932 562961278 /nfs/dbraw/zinc/96/12/78/562961278.db2.gz MKIDQVTXVQLMQU-OUKQBFOZSA-N 0 0 457.452 4.381 10 0 JIAERN COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(OC)c3c(c(Br)c2CCN1C)OCO3 ZINC000015778254 563011652 /nfs/dbraw/zinc/01/16/52/563011652.db2.gz VVSDXCUYQGHQTE-MJGOQNOKSA-N 0 0 478.339 4.004 10 0 JIAERN CC[C@H](C(=O)OCCN1CCN(CCOC(=O)[C@@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943158 563019925 /nfs/dbraw/zinc/01/99/25/563019925.db2.gz XYCYZUNVTJSIML-UIOOFZCWSA-N 0 0 466.622 4.078 10 0 in-man JIAERN Cc1ccccc1OC[C@H](CO[C@@H](O)C(Cl)(Cl)Cl)O[C@@H](O)C(Cl)(Cl)Cl ZINC000031297941 563107959 /nfs/dbraw/zinc/10/79/59/563107959.db2.gz IPVVZYZTTKHXKK-YUSALJHKSA-N 0 0 476.995 4.153 10 0 in-man JIAERN COCCN1CCN(C(=O)c2csc(-c3ccc(OCc4cc(F)ccc4F)cc3F)n2)CC1 ZINC000034723102 569652573 /nfs/dbraw/zinc/65/25/73/569652573.db2.gz POCYZQSXCIXTRL-UHFFFAOYSA-N 0 0 491.535 4.211 10 0 JIAERN CCCc1nc2onc(-c3ccccc3)c2c(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 ZINC000034810731 569661625 /nfs/dbraw/zinc/66/16/25/569661625.db2.gz FCVWCYUVBWQKND-UHFFFAOYSA-N 0 0 495.580 4.277 10 0 JIAERN O=C(c1cc2n(n1)CCN(Cc1ccccc1Cl)C2=O)N1CCC(Cc2ccccc2)CC1 ZINC000034811450 569661863 /nfs/dbraw/zinc/66/18/63/569661863.db2.gz QPXFEMPUGNGVFO-UHFFFAOYSA-N 0 0 462.981 4.287 10 0 JIAERN COCCCNC(=O)c1cc(-c2ccccc2OC)nc2cc(-c3ccc(Cl)cc3)nn21 ZINC000034834295 569664739 /nfs/dbraw/zinc/66/47/39/569664739.db2.gz XCCJDLXGSFYPCF-UHFFFAOYSA-N 0 0 450.926 4.492 10 0 JIAERN CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)N(C)C ZINC000035773840 569710868 /nfs/dbraw/zinc/71/08/68/569710868.db2.gz SZASXBOBVSGAHZ-UHFFFAOYSA-N 0 0 461.628 4.039 10 0 JIAERN COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1)C(=O)c1cccs1 ZINC000035961604 569737088 /nfs/dbraw/zinc/73/70/88/569737088.db2.gz HIGIYNHBILMQDA-QFIPXVFZSA-N 0 0 465.550 4.354 10 0 JIAERN CCc1ccccc1N1C(=O)[C@@H]2C=C[C@H]3C(=O)N(c4ccccc4CC)C(=O)[C@H]4C=C[C@H](C1=O)C2C34 ZINC000036019156 569749654 /nfs/dbraw/zinc/74/96/54/569749654.db2.gz BCQNSNYEIMSSQX-YBTCADERSA-N 0 0 480.564 4.095 10 0 JIAERN CCOC(=O)[C@H](Oc1ccccc1OC)[C@@H](O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 ZINC000238730476 570046910 /nfs/dbraw/zinc/04/69/10/570046910.db2.gz HZDAVWPNTDXBJO-AZGAKELHSA-N 0 0 482.529 4.336 10 0 JIAERN Cc1ccc(N2C(=O)[C@@H]3C=C[C@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@H]5C=C[C@@H](C2=O)[C@@H]3[C@H]45)cc1C ZINC000248140583 570075276 /nfs/dbraw/zinc/07/52/76/570075276.db2.gz FJGBXHBDZDMJJD-JMLBKQIVSA-N 0 0 480.564 4.204 10 0 JIAERN C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003338398 194288997 /nfs/dbraw/zinc/28/89/97/194288997.db2.gz CSRXBNVWEYJPMT-IBGZPJMESA-N 0 0 483.597 4.263 10 0 JIAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C)cc3Cl)c21 ZINC000004757923 194394769 /nfs/dbraw/zinc/39/47/69/194394769.db2.gz UQFFTSKHNQXIJO-UHFFFAOYSA-N 0 0 499.814 4.122 10 0 JIAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)cc3Cl)c21 ZINC000004758973 194395307 /nfs/dbraw/zinc/39/53/07/194395307.db2.gz QNBYTSXFQKHDCP-UHFFFAOYSA-N 0 0 473.751 4.342 10 0 JIAERN CCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(S(=O)(=O)c1ccc(Cl)s1)CC2 ZINC000020920776 195247575 /nfs/dbraw/zinc/24/75/75/195247575.db2.gz ZKGNINOVGKFXRW-OAHLLOKOSA-N 0 0 474.000 4.050 10 0 JIAERN O=C1CN(Cc2cccc3ncccc23)C[C@@H](OCc2cccnc2)CN1Cc1ccccc1 ZINC000020859125 195232637 /nfs/dbraw/zinc/23/26/37/195232637.db2.gz YGIZLQMXMVSLOD-RUZDIDTESA-N 0 0 452.558 4.060 10 0 JIAERN CC(=O)N1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC(C)C)cc3)n2)CC1 ZINC000036065106 519591428 /nfs/dbraw/zinc/59/14/28/519591428.db2.gz QSAPJKAUMSWSHV-UHFFFAOYSA-N 0 0 483.682 4.121 10 0 JIAERN CCOC(=O)C1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C(C)C)CC1 ZINC000014966951 520570792 /nfs/dbraw/zinc/57/07/92/520570792.db2.gz BUUXWLJHESQKSS-UHFFFAOYSA-N 0 0 479.556 4.316 10 0 JIAERN CCOC(=O)CSc1nc2oc3c(c2c(SCC(=O)OCC)n1)CC(C)(C)SC3 ZINC000006547271 520812426 /nfs/dbraw/zinc/81/24/26/520812426.db2.gz RHJLEPXBOHMTMR-UHFFFAOYSA-N 0 0 456.611 4.101 10 0 JIAERN CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 ZINC000014747828 521664077 /nfs/dbraw/zinc/66/40/77/521664077.db2.gz TZXYCRVRXKHDGX-HXUWFJFHSA-N 0 0 457.018 4.325 10 0 JIAERN COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(Cc3ccccc3)CC1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733453 523034413 /nfs/dbraw/zinc/03/44/13/523034413.db2.gz OYTWJQPNUBRGOL-VSGBNLITSA-N 0 0 499.611 4.491 10 0 JIAERN CN(Cc1ccc2nsnc2c1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O ZINC000012245723 523285438 /nfs/dbraw/zinc/28/54/38/523285438.db2.gz JOWWPGLBQLGYAV-RUZDIDTESA-N 0 0 497.020 4.333 10 0 JIAERN COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4cccc(C)c4)C3)CCC(=O)N2)c(F)c1 ZINC000014883139 524145000 /nfs/dbraw/zinc/14/50/00/524145000.db2.gz UHPUHLPEVHUYFJ-KMRXNPHXSA-N 0 0 482.596 4.432 10 0 JIAERN COc1ccccc1CCNc1nc(CN2CCN(C(=O)c3cccs3)CC2)nc2ccccc21 ZINC000014986801 524423771 /nfs/dbraw/zinc/42/37/71/524423771.db2.gz FJAFJXBTNFVQJF-UHFFFAOYSA-N 0 0 487.629 4.313 10 0 JIAERN Cc1ccccc1OC[C@@H](O)CN(Cc1ccco1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156862 525307204 /nfs/dbraw/zinc/30/72/04/525307204.db2.gz AGLXCUQUWHMQOR-SFHVURJKSA-N 0 0 479.602 4.207 10 0 JIAERN COc1ccc2c(C)cc3nnc(SCC(=O)N(C)Cc4cnn(-c5ccccc5)c4)n3c2c1 ZINC000014704973 525497641 /nfs/dbraw/zinc/49/76/41/525497641.db2.gz AQIWMPZTJZTZAZ-UHFFFAOYSA-N 0 0 472.574 4.136 10 0 JIAERN CSc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(-c5cccc(F)c5)nnn4c3c2)cc1 ZINC000021867684 526003208 /nfs/dbraw/zinc/00/32/08/526003208.db2.gz HVGKVUVNVRZRSG-UHFFFAOYSA-N 0 0 459.506 4.441 10 0 JIAERN COc1cccc(C[C@@H](C2CCN(C(=O)CCc3ccco3)CC2)N(C)C(=O)CCSC)c1 ZINC000012452656 526070646 /nfs/dbraw/zinc/07/06/46/526070646.db2.gz JWBHAEMGXUZTLG-DEOSSOPVSA-N 0 0 472.651 4.282 10 0 JIAERN O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCC[C@@H](c1ccco1)c1ccccc1 ZINC000014974003 526563356 /nfs/dbraw/zinc/56/33/56/526563356.db2.gz IOAXMRQDSITPPD-DFHRPNOPSA-N 0 0 474.557 4.318 10 0 JIAERN O=C(c1ccco1)N1CCC(Oc2ccc(CN3CCN(c4ccccc4F)CC3)cc2)CC1 ZINC000014975062 526826098 /nfs/dbraw/zinc/82/60/98/526826098.db2.gz UAOZEFANLDJMCR-UHFFFAOYSA-N 0 0 463.553 4.425 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N[C@@H](c1ccco1)C(F)(F)F)C2 ZINC000014985349 527283178 /nfs/dbraw/zinc/28/31/78/527283178.db2.gz OFGSBQLPIQXOEP-YJYMSZOUSA-N 0 0 477.464 4.082 10 0 JIAERN Cc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(C(=O)c1cccc(-c3cccc(F)c3)c1)C2 ZINC000014881439 527316298 /nfs/dbraw/zinc/31/62/98/527316298.db2.gz BDHNQNNMPMUWAT-UHFFFAOYSA-N 0 0 487.575 4.437 10 0 JIAERN Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(Cc1coc3ccccc3c1=O)C2 ZINC000014993004 527317675 /nfs/dbraw/zinc/31/76/75/527317675.db2.gz QMZPTVRIFCOFGW-UHFFFAOYSA-N 0 0 457.505 4.124 10 0 JIAERN O=C(NCCC1=CCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O ZINC000014978810 527625199 /nfs/dbraw/zinc/62/51/99/527625199.db2.gz PUAPUYXWCRCUHJ-HSZRJFAPSA-N 0 0 483.653 4.490 10 0 JIAERN COc1ccc(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cc1 ZINC000011782338 555812649 /nfs/dbraw/zinc/81/26/49/555812649.db2.gz XCPWGVNHJWAJQN-ZHACJKMWSA-N 0 0 475.614 4.307 10 0 JIAERN O=C([C@@H]1CC12CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2)N1CCN(c2ccccn2)CC1 ZINC000012158839 555929480 /nfs/dbraw/zinc/92/94/80/555929480.db2.gz HLRVOYOGZZHBNE-VWLOTQADSA-N 0 0 486.660 4.261 10 0 JIAERN O=C(COc1ccccc1/C=C1\NC(=O)N(Cc2ccccc2F)C1=O)Nc1ccc(F)cc1 ZINC000003652893 562927653 /nfs/dbraw/zinc/92/76/53/562927653.db2.gz QRVIFYNRASKGIO-BKUYFWCQSA-N 0 0 463.440 4.075 10 0 JIAERN Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1 ZINC000006577483 562937800 /nfs/dbraw/zinc/93/78/00/562937800.db2.gz HLCCTZOLERHCIB-UHFFFAOYSA-N 0 0 453.564 4.199 10 0 aggregator JIAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1sc2ccccc2c1Cl ZINC000008778418 562954821 /nfs/dbraw/zinc/95/48/21/562954821.db2.gz TUQZMCANGASMFC-ROJDOSBLSA-N 0 0 478.039 4.399 10 0 JIAERN COc1cccc(N2CCN(C(=O)c3ccc(C[S@@](=O)c4ccc(Cl)cc4)o3)CC2)c1 ZINC000009117879 562955461 /nfs/dbraw/zinc/95/54/61/562955461.db2.gz JWNXCMWPZZKTFU-HKBQPEDESA-N 0 0 458.967 4.212 10 0 JIAERN CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)cs1 ZINC000011977671 562958182 /nfs/dbraw/zinc/95/81/82/562958182.db2.gz PPRAQPYZXIDPHM-UHFFFAOYSA-N 0 0 465.560 4.406 10 0 JIAERN Cc1ccccc1OC[C@H](CO[C@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl ZINC000040163207 563136906 /nfs/dbraw/zinc/13/69/06/563136906.db2.gz IPVVZYZTTKHXKK-USWWRNFRSA-N 0 0 476.995 4.153 10 0 in-man JIAERN O=C(COc1ccccc1)Nc1ccc(N2CCCN(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000034734560 569653659 /nfs/dbraw/zinc/65/36/59/569653659.db2.gz BZFHNNJKKHMVSD-UHFFFAOYSA-N 0 0 459.502 4.265 10 0 JIAERN COc1ccc([C@@H]2Sc3ccccc3N(CCNC(=O)OC(C)(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000065740211 569676490 /nfs/dbraw/zinc/67/64/90/569676490.db2.gz IMWNUUJVCLTJIT-YADHBBJMSA-N 0 0 486.590 4.332 10 0 in-vitro JIAERN C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)O1 ZINC000065748918 569676612 /nfs/dbraw/zinc/67/66/12/569676612.db2.gz RYPRQSQRWYABQL-DDZQDEOBSA-N 0 0 460.482 4.430 10 0 in-vitro JIAERN O=C(/N=c1\sccn1[C@H](C(=O)NCc1ccco1)c1ccccc1)c1cccc(Cl)c1 ZINC000040388591 569824502 /nfs/dbraw/zinc/82/45/02/569824502.db2.gz SMHNYIGTCGOLKG-UOODYVSWSA-N 0 0 451.935 4.443 10 0 JIAERN CCc1ccccc1N1C(=O)[C@@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@H]4C=C[C@H](C1=O)[C@H]2[C@@H]34 ZINC000251922229 570079538 /nfs/dbraw/zinc/07/95/38/570079538.db2.gz BCQNSNYEIMSSQX-SMUBTKMISA-N 0 0 480.564 4.095 10 0 JIAERN Cc1ccccc1C(=O)NN1C(=O)/C(=C2/c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000001891776 194152812 /nfs/dbraw/zinc/15/28/12/194152812.db2.gz BOONXUQFERZUGR-QURGRASLSA-N 0 0 485.590 4.458 10 0 JIAERN CC(C)CCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1 ZINC000002956579 194179833 /nfs/dbraw/zinc/17/98/33/194179833.db2.gz BATAARNTOMCHOB-UHFFFAOYSA-N 0 0 458.609 4.020 10 0 JIAERN CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)c2cccc(N4CCNC4=O)c2)C3)c1 ZINC000014990868 518339694 /nfs/dbraw/zinc/33/96/94/518339694.db2.gz GHOPVEVFQXHOGP-QFIPXVFZSA-N 0 0 487.531 4.267 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccccc2Br)C[C@H]1C ZINC000004732362 519638819 /nfs/dbraw/zinc/63/88/19/519638819.db2.gz PKYBKCQAUWKHFO-SNVBAGLBSA-N 0 0 488.201 4.310 10 0 JIAERN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)NC(C)C ZINC000036123062 519709943 /nfs/dbraw/zinc/70/99/43/519709943.db2.gz IRZGEROGNJPPOP-NRFANRHFSA-N 0 0 461.603 4.468 10 0 JIAERN CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)C[C@@H](c2ccco2)c2ccccc2)CC1=O ZINC000014538277 519732747 /nfs/dbraw/zinc/73/27/47/519732747.db2.gz DUMIKXQJLYRNSC-LOSJGSFVSA-N 0 0 475.589 4.109 10 0 JIAERN COC(=O)c1c(NC(C)=O)c2cc(NCc3c(OC)cc(OC)cc3OC)cnc2n1CCC(C)C ZINC000014530416 521771379 /nfs/dbraw/zinc/77/13/79/521771379.db2.gz OQTRDLWEBFGTRI-UHFFFAOYSA-N 0 0 498.580 4.465 10 0 JIAERN COc1cc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@H]2CCCO2)cc(OC)c1OC ZINC000014879010 522062194 /nfs/dbraw/zinc/06/21/94/522062194.db2.gz WMUMAVGDVQVOEX-JOCHJYFZSA-N 0 0 493.604 4.456 10 0 JIAERN COc1ccc(/C=C(/NC(C)=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000033564813 523381098 /nfs/dbraw/zinc/38/10/98/523381098.db2.gz AGSDUSOMXQFGHS-LHLOQNFPSA-N 0 0 499.611 4.115 10 0 JIAERN COC(=O)[C@@H](NC1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1)c1ccccc1 ZINC000020454377 523626440 /nfs/dbraw/zinc/62/64/40/523626440.db2.gz CAYONKKDEHQXQS-SANMLTNESA-N 0 0 487.556 4.140 10 0 JIAERN Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(=O)[nH]c5c(-c6ccc(F)cc6)nnn5c4c3)CC2)c1 ZINC000021867548 524126107 /nfs/dbraw/zinc/12/61/07/524126107.db2.gz MLSPZEDNQGPEFR-UHFFFAOYSA-N 0 0 496.546 4.368 10 0 JIAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)cc1 ZINC000008604854 524488256 /nfs/dbraw/zinc/48/82/56/524488256.db2.gz OEPGNYQNSDJIHM-UHFFFAOYSA-N 0 0 487.947 4.326 10 0 JIAERN Cc1cccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)c1C ZINC000020417689 524534226 /nfs/dbraw/zinc/53/42/26/524534226.db2.gz HZZPYPURMZJNOE-YJASUKKPSA-N 0 0 480.564 4.204 10 0 JIAERN Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4nc5ncccc5n5cccc45)C3)CC2)c1C ZINC000033018756 524549213 /nfs/dbraw/zinc/54/92/13/524549213.db2.gz TYPJJKAZILWDAE-QFIPXVFZSA-N 0 0 468.605 4.065 10 0 JIAERN Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nnc(C(=O)Nc3ccccc3)s2)CC1 ZINC000033061530 524731546 /nfs/dbraw/zinc/73/15/46/524731546.db2.gz ALPLROMQOCPXBP-UHFFFAOYSA-N 0 0 469.998 4.034 10 0 JIAERN COc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC[C@@H](O)COC(C)C)cc2)n1 ZINC000036145694 524958084 /nfs/dbraw/zinc/95/80/84/524958084.db2.gz XYOZTNADMHTWBO-QGZVFWFLSA-N 0 0 451.354 4.448 10 0 JIAERN COc1cccc(-n2cc(C(=O)NCCC(=O)Nc3nc4ccccc4s3)c3ccccc3c2=O)c1 ZINC000020103111 525750478 /nfs/dbraw/zinc/75/04/78/525750478.db2.gz MJEHBLSPHDRMKN-UHFFFAOYSA-N 0 0 498.564 4.368 10 0 JIAERN Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CCCN(c4nc5ncccc5n5cccc45)C3)c2c1 ZINC000033261421 526115230 /nfs/dbraw/zinc/11/52/30/526115230.db2.gz HQSIXWPIUKMRGE-FQEVSTJZSA-N 0 0 452.562 4.248 10 0 JIAERN O=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1 ZINC000021867458 526404294 /nfs/dbraw/zinc/40/42/94/526404294.db2.gz MWLVFCTWVJSLLS-UHFFFAOYSA-N 0 0 461.884 4.415 10 0 JIAERN O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000014994079 526520897 /nfs/dbraw/zinc/52/08/97/526520897.db2.gz QVYDRBBDUPLDCV-NRFANRHFSA-N 0 0 470.516 4.103 10 0 JIAERN O=C(c1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 ZINC000014881914 526701116 /nfs/dbraw/zinc/70/11/16/526701116.db2.gz PHMQSVPVVHBQLF-NDEPHWFRSA-N 0 0 487.600 4.319 10 0 JIAERN O=C(c1ccc2c(c1)OCO2)N(Cc1c(-c2ccccc2)noc1N1CCSCC1)C1CC1 ZINC000036249615 526727725 /nfs/dbraw/zinc/72/77/25/526727725.db2.gz PMCROBRUIGEVJT-UHFFFAOYSA-N 0 0 463.559 4.428 10 0 JIAERN Cc1nc(CC(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)c3cccnc3)CC2)cs1 ZINC000012330783 526786191 /nfs/dbraw/zinc/78/61/91/526786191.db2.gz BBNLNGOUHDVWNK-DEOSSOPVSA-N 0 0 498.599 4.289 10 0 JIAERN O=C(c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)N1CCN(c2ccccc2O)CC1 ZINC000014982094 526889046 /nfs/dbraw/zinc/88/90/46/526889046.db2.gz UOCGXWJJMPBBNF-UHFFFAOYSA-N 0 0 484.535 4.014 10 0 JIAERN Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)N(C2CC2)C1=O ZINC000002800016 527689222 /nfs/dbraw/zinc/68/92/22/527689222.db2.gz AFFXENUIOOHTOY-FRKPEAEDSA-N 0 0 495.939 4.057 10 0 JIAERN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(-c2ccc(F)cc2)c3=O)cc1OC ZINC000003630233 554467381 /nfs/dbraw/zinc/46/73/81/554467381.db2.gz IXWVBIHWTXONCK-UHFFFAOYSA-N 0 0 451.479 4.083 10 0 JIAERN Cc1ccc(C)c(N2CCN(C(=O)CCC(=O)N3Cc4ccccc4Oc4ncccc43)CC2)c1 ZINC000009228918 555002762 /nfs/dbraw/zinc/00/27/62/555002762.db2.gz VHMIPAWFYOVURV-UHFFFAOYSA-N 0 0 470.573 4.466 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)NC[C@@H](C)c4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831292 555533123 /nfs/dbraw/zinc/53/31/23/555533123.db2.gz GNNURXJZPWTNPD-OAQYLSRUSA-N 0 0 479.584 4.253 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCc1ccccc1 ZINC000009831508 555533945 /nfs/dbraw/zinc/53/39/45/555533945.db2.gz AQOIIMVPHIUVEV-UHFFFAOYSA-N 0 0 485.975 4.037 10 0 JIAERN CCOc1ccccc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C ZINC000010013243 555594320 /nfs/dbraw/zinc/59/43/20/555594320.db2.gz DMWWIPNXUGAPCC-UHFFFAOYSA-N 0 0 474.590 4.372 10 0 JIAERN Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1 ZINC000020215960 555711782 /nfs/dbraw/zinc/71/17/82/555711782.db2.gz RREXYRFDQPUKFH-UHFFFAOYSA-N 0 0 467.469 4.453 10 0 JIAERN COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Oc2ccccc2)cc1Oc1ccccc1 ZINC000020220677 555717399 /nfs/dbraw/zinc/71/73/99/555717399.db2.gz IJZKNRZRXVREBZ-UHFFFAOYSA-N 0 0 469.515 4.079 10 0 JIAERN O=C(NCc1cccc(F)c1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000014999643 555843988 /nfs/dbraw/zinc/84/39/88/555843988.db2.gz PUXAVOPSEFYRBD-UHFFFAOYSA-N 0 0 457.465 4.005 10 0 JIAERN CO[C@@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000022063821 555868644 /nfs/dbraw/zinc/86/86/44/555868644.db2.gz MOKYEUQDXDKNDX-QBROEMLDSA-N 0 0 464.558 4.106 10 0 in-vitro JIAERN O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000012036043 555889184 /nfs/dbraw/zinc/88/91/84/555889184.db2.gz WKPSXFOEWKRKOE-IBGZPJMESA-N 0 0 470.516 4.103 10 0 JIAERN CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@H](NC(=O)c2cc(F)c(F)cc2F)C1 ZINC000023304537 556039468 /nfs/dbraw/zinc/03/94/68/556039468.db2.gz WCBHXFFJEIWUOA-QLEMLULZSA-N 0 0 463.452 4.143 10 0 JIAERN COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c2cccc(C(F)(F)F)c2)c1 ZINC000013065782 556264083 /nfs/dbraw/zinc/26/40/83/556264083.db2.gz ULLLQKAXELGNSP-RWFYYTQISA-N 0 0 470.447 4.125 10 0 JIAERN CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O ZINC000008234233 562938932 /nfs/dbraw/zinc/93/89/32/562938932.db2.gz AYDKOFQQBHRXEW-AAUPIIFFSA-N 0 0 490.725 4.054 10 0 biogenic,in-vitro JIAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(Cl)cc3)c21 ZINC000008591783 562942991 /nfs/dbraw/zinc/94/29/91/562942991.db2.gz OEJQWIBTAKHINJ-UHFFFAOYSA-N 0 0 499.814 4.204 10 0 JIAERN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCC2)cc1 ZINC000008686833 562953091 /nfs/dbraw/zinc/95/30/91/562953091.db2.gz OTLSGXUBILVHRU-UHFFFAOYSA-N 0 0 457.577 4.410 10 0 aggregator JIAERN CSc1nccc(Nc2cc(NC(=O)c3cc(F)cc(N4CCOCC4)c3)ccc2C)n1 ZINC000028391781 563063630 /nfs/dbraw/zinc/06/36/30/563063630.db2.gz IGADPVQMANOWFP-UHFFFAOYSA-N 0 0 453.543 4.479 10 0 JIAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)CN1Cc1c(F)cccc1Cl ZINC000055100431 569590890 /nfs/dbraw/zinc/59/08/90/569590890.db2.gz DKCVLHOPZTXQMF-VFNWGFHPSA-N 0 0 457.933 4.123 10 0 JIAERN CC[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CN(Cc2ccc3c(c2)OCO3)C1=O ZINC000035883352 569720057 /nfs/dbraw/zinc/72/00/57/569720057.db2.gz WZRMQIWZKMXQMX-QFIPXVFZSA-N 0 0 458.514 4.296 10 0 JIAERN CC(C)CC(=O)Nc1ccc(N2CCCN(C(=O)NC(C)(C)C)CC2)c(C(=O)N2CCCCC2)c1 ZINC000036019612 569749999 /nfs/dbraw/zinc/74/99/99/569749999.db2.gz SHHGQQIUAHLYJJ-UHFFFAOYSA-N 0 0 485.673 4.318 10 0 JIAERN COc1ccc(OC)c([C@H]2S[C@@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037438108 569790350 /nfs/dbraw/zinc/79/03/50/569790350.db2.gz ZNKZEQZVKVUQFZ-IVCQMTBJSA-N 0 0 472.582 4.358 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@@H](c3cccc(C)c3)N(C(=O)Cc3ccccc3)C2)C1 ZINC000169793516 569872589 /nfs/dbraw/zinc/87/25/89/569872589.db2.gz CXIZMTFQGSYZQV-CYXNTTPDSA-N 0 0 476.617 4.319 10 0 JIAERN C[C@H]1CN(C(=O)CN2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1cccs1 ZINC000253388993 570095657 /nfs/dbraw/zinc/09/56/57/570095657.db2.gz REDXORNBBOLIRQ-BXKMTCNYSA-N 0 0 483.634 4.269 10 0 JIAERN O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccco1 ZINC000002967840 194185370 /nfs/dbraw/zinc/18/53/70/194185370.db2.gz QWVBHSAFHQOAIX-FQEVSTJZSA-N 0 0 462.506 4.017 10 0 JIAERN C[C@@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)N1CCc2ccccc21 ZINC000003433958 194323435 /nfs/dbraw/zinc/32/34/35/194323435.db2.gz DQZMSWMAZUYHPZ-QGZVFWFLSA-N 0 0 467.554 4.103 10 0 JIAERN CCO[C@@H]1O[C@H]([C@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000003956886 194367168 /nfs/dbraw/zinc/36/71/68/194367168.db2.gz ULLNJSBQMBKOJH-MMBNBZRISA-N 0 0 478.585 4.496 10 0 in-man JIAERN COc1ccc(-n2c3nnc(SCC(=O)NCCC4=CCCCC4)n3c3ccccc3c2=O)cc1 ZINC000009717118 194916252 /nfs/dbraw/zinc/91/62/52/194916252.db2.gz ZSOOCSTYESNBQF-UHFFFAOYSA-N 0 0 489.601 4.141 10 0 JIAERN CCOC(=O)[C@H]1[C@@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12 ZINC000020641170 195192889 /nfs/dbraw/zinc/19/28/89/195192889.db2.gz BZCIYEZCJVMLRM-KNKQGSTJSA-N 0 0 475.408 4.211 10 0 JIAERN COc1ccccc1Cn1c(=O)c2sccc2nc1SCC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000057478535 195343999 /nfs/dbraw/zinc/34/39/99/195343999.db2.gz PIXLMSXVEUNOLY-HOTGVXAUSA-N 0 0 457.621 4.112 10 0 JIAERN CN(CN1C(=O)S/C(=C/c2ccccc2)C1=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O ZINC000059378707 195398370 /nfs/dbraw/zinc/39/83/70/195398370.db2.gz WSBHDFIAJWLBLY-MGYAYREDSA-N 0 0 465.556 4.306 10 0 JIAERN CC(=O)Nc1nonc1N1C(=N)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O ZINC000033387154 519753890 /nfs/dbraw/zinc/75/38/90/519753890.db2.gz XUPWKOUSMQKZME-UYAJQHSGSA-N 0 0 463.397 4.362 10 0 JIAERN CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1 ZINC000021707071 520673362 /nfs/dbraw/zinc/67/33/62/520673362.db2.gz XFOUILOKLWVISP-QHCPKHFHSA-N 0 0 497.661 4.135 10 0 JIAERN COc1cc(C(=O)N(Cc2cc3cccc(C)c3nc2N(C)C)C[C@@H]2CCCO2)cc(OC)c1OC ZINC000014879009 522062113 /nfs/dbraw/zinc/06/21/13/522062113.db2.gz WMUMAVGDVQVOEX-QFIPXVFZSA-N 0 0 493.604 4.456 10 0 JIAERN COc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccn5)CC4)c3)C2)cc1 ZINC000033034721 523634558 /nfs/dbraw/zinc/63/45/58/523634558.db2.gz UIGCDITXBARBID-RUZDIDTESA-N 0 0 484.600 4.072 10 0 JIAERN CN(C(=O)c1ccccc1N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1)C1CCCCC1 ZINC000037524966 523948246 /nfs/dbraw/zinc/94/82/46/523948246.db2.gz QXBOYFGSGWGGKW-UHFFFAOYSA-N 0 0 473.614 4.178 10 0 JIAERN COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(Cc2nc4ccccc4s2)C3)cc1 ZINC000014751011 523986763 /nfs/dbraw/zinc/98/67/63/523986763.db2.gz HXBBXPGVFRTMSI-UHFFFAOYSA-N 0 0 487.629 4.195 10 0 JIAERN COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4cccc(C)c4)C3)CCC(=O)N2)c(F)c1 ZINC000014883137 524144592 /nfs/dbraw/zinc/14/45/92/524144592.db2.gz UHPUHLPEVHUYFJ-PIKZIKFNSA-N 0 0 482.596 4.432 10 0 JIAERN C[C@H]1C[C@@H](O)n2c(=O)c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3nc2N1 ZINC000065748997 524823418 /nfs/dbraw/zinc/82/34/18/524823418.db2.gz SNGCXWAFWUKDGW-WMZHIEFXSA-N 0 0 463.541 4.058 10 0 in-vitro JIAERN Cc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)cc1C ZINC000020394636 524926609 /nfs/dbraw/zinc/92/66/09/524926609.db2.gz FJGBXHBDZDMJJD-VXXWJLQSSA-N 0 0 480.564 4.204 10 0 JIAERN COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)C2CC2)cc1 ZINC000016489655 525010085 /nfs/dbraw/zinc/01/00/85/525010085.db2.gz KZPBJQIHKSXRNL-RUZDIDTESA-N 0 0 482.627 4.084 10 0 JIAERN Cc1csc(-c2cc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc(-n3cnnn3)c2)c1 ZINC000012454340 526299317 /nfs/dbraw/zinc/29/93/17/526299317.db2.gz SUUHXEDDPCINHC-UHFFFAOYSA-N 0 0 479.993 4.476 10 0 JIAERN O=C(NC[C@@H]1CCCO1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072200 526522386 /nfs/dbraw/zinc/52/23/86/526522386.db2.gz HOHGEZOPCCJWDB-QFIPXVFZSA-N 0 0 476.552 4.449 10 0 JIAERN O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3 ZINC000014989680 527188660 /nfs/dbraw/zinc/18/86/60/527188660.db2.gz BIMYHBPMGKACSS-FUYMFGAPSA-N 0 0 474.523 4.292 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N[C@@H](c1ccccc1)c1ccncc1)C2 ZINC000014995542 527283773 /nfs/dbraw/zinc/28/37/73/527283773.db2.gz GYZXZGNHESFQIR-BWKNWUBXSA-N 0 0 496.592 4.370 10 0 JIAERN O=c1/c(=C/c2ccc(-c3cccc(Br)c3)o2)sc2nc(-c3cccs3)nn12 ZINC000034107555 527431720 /nfs/dbraw/zinc/43/17/20/527431720.db2.gz NXDNZTNZNOQIRL-YBEGLDIGSA-N 0 0 456.346 4.450 10 0 JIAERN CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000002459402 554222968 /nfs/dbraw/zinc/22/29/68/554222968.db2.gz UYMTVZJBBCFWOX-LBPRGKRZSA-N 0 0 455.349 4.101 10 0 JIAERN COc1cc([C@@H]2C[C@H](NNc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000003053328 554425168 /nfs/dbraw/zinc/42/51/68/554425168.db2.gz HFDFGULYSHLLPL-BXKMTCNYSA-N 0 0 450.491 4.298 10 0 JIAERN Cc1noc(=O)c2ccc(NC(=O)[C@](O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12 ZINC000006238318 554520365 /nfs/dbraw/zinc/52/03/65/554520365.db2.gz VRZVKIJRJRBQJT-HSZRJFAPSA-N 0 0 476.451 4.031 10 0 in-vitro JIAERN O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c32)C1 ZINC000009227646 555000680 /nfs/dbraw/zinc/00/06/80/555000680.db2.gz OYHMUOHBBMFGJM-CQSZACIVSA-N 0 0 452.877 4.327 10 0 JIAERN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009389549 555150279 /nfs/dbraw/zinc/15/02/79/555150279.db2.gz QTOZTAKUTZZBFM-VWLOTQADSA-N 0 0 489.645 4.344 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(C)c(C)c2)C[C@@H]1C ZINC000009560341 555356568 /nfs/dbraw/zinc/35/65/68/555356568.db2.gz NXFMOMILRAHKIO-HNNXBMFYSA-N 0 0 493.423 4.166 10 0 JIAERN Cc1nonc1CN(C)[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000019836218 555507210 /nfs/dbraw/zinc/50/72/10/555507210.db2.gz JBYFLLCTNLWXKN-MRXNPFEDSA-N 0 0 477.615 4.402 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)NC4CCC(C)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831291 555533173 /nfs/dbraw/zinc/53/31/73/555533173.db2.gz OHYFXPCOWKJRKW-UHFFFAOYSA-N 0 0 457.578 4.028 10 0 JIAERN C[C@H](CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)c1ccccc1 ZINC000009831337 555533398 /nfs/dbraw/zinc/53/33/98/555533398.db2.gz JQJLMTAMSRZZOB-LJQANCHMSA-N 0 0 483.547 4.084 10 0 JIAERN CC(=O)N1CCc2c(sc3nc(SCc4ccccc4Cl)n(C[C@H]4CCCO4)c(=O)c32)C1 ZINC000020132245 555656809 /nfs/dbraw/zinc/65/68/09/555656809.db2.gz KZZZCOOJHKAKHM-MRXNPFEDSA-N 0 0 490.050 4.487 10 0 JIAERN Cc1cccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@H]5C=C[C@@H](C2=O)C3C45)c1C ZINC000020417683 555790699 /nfs/dbraw/zinc/79/06/99/555790699.db2.gz HZZPYPURMZJNOE-SAPUDWFTSA-N 0 0 480.564 4.204 10 0 JIAERN COc1ccc(C(=O)N(Cc2cccnc2)Cc2ccc(OC)c(OC[C@H]3CCOC3)c2)c(OC)c1 ZINC000011972595 555874604 /nfs/dbraw/zinc/87/46/04/555874604.db2.gz PUDKYNIFOWRMFV-QFIPXVFZSA-N 0 0 492.572 4.365 10 0 JIAERN O=C(c1ccc2c(c1)OCO2)N(Cc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)C1CC1 ZINC000012123517 555909657 /nfs/dbraw/zinc/90/96/57/555909657.db2.gz NEDLYYUVXCLXGS-UHFFFAOYSA-N 0 0 498.535 4.285 10 0 JIAERN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CCN(C(=O)C1CC1)C3 ZINC000003775860 562927730 /nfs/dbraw/zinc/92/77/30/562927730.db2.gz JEQVYSUCZLYBRQ-LBPRGKRZSA-N 0 0 451.983 4.497 10 0 JIAERN COc1cc(OC)c(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1Cl ZINC000032971522 569603836 /nfs/dbraw/zinc/60/38/36/569603836.db2.gz IPSIZECEYRYANW-UHFFFAOYSA-N 0 0 473.982 4.491 10 0 JIAERN CCOC(=O)CCC(=O)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1C)C(C)C ZINC000033850168 569636171 /nfs/dbraw/zinc/63/61/71/569636171.db2.gz VDNXHBCSFJBUQT-RUZDIDTESA-N 0 0 456.608 4.111 10 0 JIAERN COc1ccc2c(c1)C(N1CCN(S(=O)(=O)c3ccc(C)c(F)c3)CC1)=Nc1ccccc1O2 ZINC000034814655 569662779 /nfs/dbraw/zinc/66/27/79/569662779.db2.gz JHONUHSGQPRYIL-UHFFFAOYSA-N 0 0 481.549 4.333 10 0 JIAERN O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccc(F)cc1Cl ZINC000067318709 569687085 /nfs/dbraw/zinc/68/70/85/569687085.db2.gz SJFZBOYGNMLDND-UHFFFAOYSA-N 0 0 489.894 4.222 10 0 JIAERN COCc1c(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cnc2c(-c3ccccc3)c(C)nn21 ZINC000035707206 569707468 /nfs/dbraw/zinc/70/74/68/569707468.db2.gz NXVZNVHNYDJIMM-UHFFFAOYSA-N 0 0 474.561 4.183 10 0 JIAERN O=C(Nc1nnc(-c2cccc(Cl)c2)s1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000035725529 569708755 /nfs/dbraw/zinc/70/87/55/569708755.db2.gz PFLAHTVGCFVGLA-FQEVSTJZSA-N 0 0 499.017 4.387 10 0 JIAERN CCc1ccc(C(=O)N(CC(=O)N2CC(=O)N(c3cccc(Cl)c3C)C2)CC(C)C)cc1 ZINC000035754251 569709659 /nfs/dbraw/zinc/70/96/59/569709659.db2.gz XZLOVFJRKDFGDR-UHFFFAOYSA-N 0 0 455.986 4.142 10 0 JIAERN COCCN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)Cc1cccs1 ZINC000035771196 569710774 /nfs/dbraw/zinc/71/07/74/569710774.db2.gz NQDJKTZBOKBFQH-UHFFFAOYSA-N 0 0 460.596 4.195 10 0 JIAERN CCCc1nc2sc3c(c2c(N2CCN(C(=O)/C=C/c4ccccc4)CC2)n1)CCN(CC)C3 ZINC000035868019 569718004 /nfs/dbraw/zinc/71/80/04/569718004.db2.gz VNBCFLGKPFCZKS-VAWYXSNFSA-N 0 0 475.662 4.384 10 0 JIAERN Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1C ZINC000035890297 569721777 /nfs/dbraw/zinc/72/17/77/569721777.db2.gz NHLDBHZQKDHKDW-UHFFFAOYSA-N 0 0 454.933 4.281 10 0 JIAERN COc1ccc(-c2cc(CN(Cc3ccco3)S(=O)(=O)c3ccccc3)no2)cc1OC ZINC000036019191 569749755 /nfs/dbraw/zinc/74/97/55/569749755.db2.gz BPMGKGARUMXSRR-UHFFFAOYSA-N 0 0 454.504 4.343 10 0 JIAERN CC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3cccc(F)c3)[C@H]2C(=O)NCc2ccccc2)cc1 ZINC000036220632 569757468 /nfs/dbraw/zinc/75/74/68/569757468.db2.gz YYLHYJWHLIVZTG-DNQXCXABSA-N 0 0 461.493 4.163 10 0 JIAERN Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1 ZINC000038226912 569801161 /nfs/dbraw/zinc/80/11/61/569801161.db2.gz WFOVEDJTASPCIR-UHFFFAOYSA-N 0 0 466.467 4.438 10 0 in-vitro JIAERN Cc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1 ZINC000002957541 194180552 /nfs/dbraw/zinc/18/05/52/194180552.db2.gz KNSMSOXACQUTJD-UHFFFAOYSA-N 0 0 466.588 4.361 10 0 JIAERN COc1ccc(CC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)cc1OC ZINC000009661274 194856364 /nfs/dbraw/zinc/85/63/64/194856364.db2.gz LANKEQJDYVKIRJ-UHFFFAOYSA-N 0 0 497.559 4.125 10 0 JIAERN CCN(CC)Cc1nc2sc(C)c(C)c2c(SCc2nnc3n2c2ccccc2c(=O)n3C)n1 ZINC000012633230 195065381 /nfs/dbraw/zinc/06/53/81/195065381.db2.gz MWAPVESIVZKYAP-UHFFFAOYSA-N 0 0 493.662 4.337 10 0 JIAERN CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1 ZINC000033305452 518770319 /nfs/dbraw/zinc/77/03/19/518770319.db2.gz LFWLLYNUZCUXLO-WJDWOHSUSA-N 0 0 467.616 4.443 10 0 JIAERN CC1(C)C[C@H](NC(=O)c2cccc(F)c2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 ZINC000012490937 520554561 /nfs/dbraw/zinc/55/45/61/520554561.db2.gz GZQKGHPYKWVUSU-GOUQPXDXSA-N 0 0 481.612 4.383 10 0 biogenic JIAERN CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 ZINC000014747827 521664166 /nfs/dbraw/zinc/66/41/66/521664166.db2.gz TZXYCRVRXKHDGX-FQEVSTJZSA-N 0 0 457.018 4.325 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCC(C)C)cnc2n1CCc1ccccc1 ZINC000014753490 521766921 /nfs/dbraw/zinc/76/69/21/521766921.db2.gz NOVJYCHXGQJLLB-OAQYLSRUSA-N 0 0 464.566 4.251 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H]3CCSC3)cnc2n1CCc1ccccc1 ZINC000014539317 521767519 /nfs/dbraw/zinc/76/75/19/521767519.db2.gz ZBMVMHJNKHKTQE-WIYYLYMNSA-N 0 0 494.617 4.101 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H]3CCSC3)cnc2n1CCc1ccccc1 ZINC000014539319 521768396 /nfs/dbraw/zinc/76/83/96/521768396.db2.gz ZBMVMHJNKHKTQE-GHTZIAJQSA-N 0 0 494.617 4.101 10 0 JIAERN COCCn1c2ncc(N[C@H](C)CSC)cc2c(NC(=O)CCc2ccccc2)c1C(=O)OC ZINC000014742458 522076928 /nfs/dbraw/zinc/07/69/28/522076928.db2.gz DFZCKCPXOBXDPD-QGZVFWFLSA-N 0 0 484.622 4.204 10 0 JIAERN CC[C@H](C)C(=O)Nc1c2cc(N[C@@H](C)CSC)cnc2n(C[C@@H]2CCCO2)c1C(=O)OC ZINC000014745107 523837869 /nfs/dbraw/zinc/83/78/69/523837869.db2.gz ODPGVCHQZQATBT-ZOBUZTSGSA-N 0 0 462.616 4.150 10 0 JIAERN COc1ccc(CN(Cc2nc(C(=O)NCc3ccccn3)co2)Cc2ccc(F)cc2)cc1 ZINC000036064294 524015581 /nfs/dbraw/zinc/01/55/81/524015581.db2.gz FLKXSIAOKUDAIC-UHFFFAOYSA-N 0 0 460.509 4.350 10 0 JIAERN COc1cccc([C@H]2CN(C(=O)c3ccccc3F)C[C@H]2C(=O)NCc2ccc(F)cc2)c1 ZINC000036045807 524181103 /nfs/dbraw/zinc/18/11/03/524181103.db2.gz KASBCPFCJRXTAU-DHIUTWEWSA-N 0 0 450.485 4.146 10 0 JIAERN Cc1cccc(CSc2nnc3n2c2cc(C(=O)NC4CCCCC4)ccc2c(=O)n3C)c1 ZINC000033256862 524465158 /nfs/dbraw/zinc/46/51/58/524465158.db2.gz MUHLHQYMCMSSFZ-UHFFFAOYSA-N 0 0 461.591 4.244 10 0 JIAERN C[C@H]1[C@H](NC(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc43)CC2)CCC[C@@H]1C ZINC000020377457 525107034 /nfs/dbraw/zinc/10/70/34/525107034.db2.gz PVYGGCPPEXVVSN-WGGGUUHVSA-N 0 0 457.640 4.260 10 0 JIAERN COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc4c(c3)OCCO4)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004799921 525274952 /nfs/dbraw/zinc/27/49/52/525274952.db2.gz DRLFYTGDMZBQDT-ATIYNZHBSA-N 0 0 474.513 4.208 10 0 JIAERN Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4Cl)c(=O)n32)o1 ZINC000020407363 525788305 /nfs/dbraw/zinc/78/83/05/525788305.db2.gz PBBQSYIWVFGBEO-LJJBLSSYSA-N 0 0 489.984 4.429 10 0 JIAERN COc1cccc(NC(=O)CSc2nnc3n2c2cc(Cl)ccc2c(=O)n3CC(C)C)c1 ZINC000033255124 526180150 /nfs/dbraw/zinc/18/01/50/526180150.db2.gz CJBFBQZUJHJULR-UHFFFAOYSA-N 0 0 471.970 4.093 10 0 JIAERN O=C(CC1CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000014976289 526360052 /nfs/dbraw/zinc/36/00/52/526360052.db2.gz QETQJWPAUAPFFD-MHZLTWQESA-N 0 0 494.661 4.342 10 0 JIAERN Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(C(C)C)cc1 ZINC000020240090 526546318 /nfs/dbraw/zinc/54/63/18/526546318.db2.gz DIZQPXJSYYKHRK-UHFFFAOYSA-N 0 0 467.591 4.195 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCc1ccccc1 ZINC000065575219 526665002 /nfs/dbraw/zinc/66/50/02/526665002.db2.gz ZZRPBPNSQUMLHQ-UHFFFAOYSA-N 0 0 485.975 4.037 10 0 JIAERN Cc1nc(C)c(C(=O)N2CCC([C@H](Cc3ccc(F)cc3F)N(C)C(=O)C3CC3)CC2)s1 ZINC000014960368 526692531 /nfs/dbraw/zinc/69/25/31/526692531.db2.gz PLLMKJVWOWEWSR-NRFANRHFSA-N 0 0 461.578 4.370 10 0 JIAERN O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(Cc1ccccc1)CC2 ZINC000014745987 526765444 /nfs/dbraw/zinc/76/54/44/526765444.db2.gz GQKIDVSAKFZMFQ-UHFFFAOYSA-N 0 0 451.574 4.009 10 0 JIAERN CCOC(=O)c1nnn2c1nc(Sc1nnc(-c3ccco3)n1-c1ccccc1)c1ccccc12 ZINC000000642495 553724404 /nfs/dbraw/zinc/72/44/04/553724404.db2.gz SBGAZCPQFUMIQF-UHFFFAOYSA-N 0 0 483.513 4.446 10 0 JIAERN COc1ccc(N(Cc2nc3ccccc3s2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009561778 555360681 /nfs/dbraw/zinc/36/06/81/555360681.db2.gz HEPJKXAYODGVQE-UHFFFAOYSA-N 0 0 468.556 4.472 10 0 JIAERN Cc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1C ZINC000009831375 555533475 /nfs/dbraw/zinc/53/34/75/555533475.db2.gz SQWCHURGJPAXMC-UHFFFAOYSA-N 0 0 451.530 4.281 10 0 JIAERN CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1 ZINC000013809657 555623935 /nfs/dbraw/zinc/62/39/35/555623935.db2.gz IVKWJZZQLXFBAW-QGZVFWFLSA-N 0 0 496.029 4.169 10 0 JIAERN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000013949344 555659074 /nfs/dbraw/zinc/65/90/74/555659074.db2.gz DYJJGHBRDUUNNK-GJZGRUSLSA-N 0 0 487.441 4.202 10 0 JIAERN CCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=S)NCC)C2=O)cc1 ZINC000020582435 555835513 /nfs/dbraw/zinc/83/55/13/555835513.db2.gz DIOQTZLAINIRER-NRFANRHFSA-N 0 0 457.596 4.267 10 0 JIAERN COc1ccccc1[C@H]1CN(CCNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2O1 ZINC000011911543 555859337 /nfs/dbraw/zinc/85/93/37/555859337.db2.gz ISPVBEDKIXTWHK-AREMUKBSSA-N 0 0 468.557 4.451 10 0 JIAERN O=C(N[C@@H]1CN(C(=O)NC2CCCCC2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000015672000 555929020 /nfs/dbraw/zinc/92/90/20/555929020.db2.gz HYDKZIJBVVQHKP-JWQCQUIFSA-N 0 0 483.584 4.002 10 0 biogenic JIAERN COc1ccc(C(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2NC(=O)c2ccc(OC)cc2)cc1 ZINC000009086631 562955452 /nfs/dbraw/zinc/95/54/52/562955452.db2.gz UGMDEIJMTLDWMB-MRXNPFEDSA-N 0 0 486.528 4.069 10 0 JIAERN O=S(=O)(NCc1nc2ccc(Cl)cc2c(N2CCCC2)n1)c1ccccc1OC(F)(F)F ZINC000011815432 562957770 /nfs/dbraw/zinc/95/77/70/562957770.db2.gz UAGUPEROCBCTRF-UHFFFAOYSA-N 0 0 486.903 4.261 10 0 JIAERN COc1cc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O ZINC000013523848 562971225 /nfs/dbraw/zinc/97/12/25/562971225.db2.gz KDYVIORLSJSMTG-OAQYLSRUSA-N 0 0 472.651 4.430 10 0 JIAERN COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3Cl)c2cc1N1CCN(C)CC1 ZINC000040919097 563156574 /nfs/dbraw/zinc/15/65/74/563156574.db2.gz UWMKTPGQKQFRHE-UHFFFAOYSA-N 0 0 460.365 4.145 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](c3cccc(C)c3)N(C(=O)Cc3ccccc3)C2)C1 ZINC000034755025 569655729 /nfs/dbraw/zinc/65/57/29/569655729.db2.gz CXIZMTFQGSYZQV-TWJOJJKGSA-N 0 0 476.617 4.319 10 0 JIAERN Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)ccn3n2)cc1C ZINC000067262292 569683028 /nfs/dbraw/zinc/68/30/28/569683028.db2.gz NWDWBQLCYAGDDS-UHFFFAOYSA-N 0 0 490.007 4.172 10 0 JIAERN COc1ccc(CC(=O)Nc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)C(=O)[C@H](C)O3)cc1 ZINC000035909822 569725125 /nfs/dbraw/zinc/72/51/25/569725125.db2.gz XKPBWAPNDIJVCJ-SFHVURJKSA-N 0 0 490.556 4.203 10 0 JIAERN CC(C)Cc1nc2c(cnn2-c2ccccc2)c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1 ZINC000035925482 569728844 /nfs/dbraw/zinc/72/88/44/569728844.db2.gz YPYAIOZNXRLYMD-BUHFOSPRSA-N 0 0 466.589 4.376 10 0 JIAERN COCCN(CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1)C(=O)c1cccs1 ZINC000035961605 569737086 /nfs/dbraw/zinc/73/70/86/569737086.db2.gz HIGIYNHBILMQDA-JOCHJYFZSA-N 0 0 465.550 4.354 10 0 JIAERN CCc1ccccc1N1C(=O)[C@@H]2C=C[C@H]3C(=O)N(c4ccccc4CC)C(=O)[C@H]4C=C[C@@H](C1=O)[C@@H]2[C@H]34 ZINC000251922225 570079522 /nfs/dbraw/zinc/07/95/22/570079522.db2.gz BCQNSNYEIMSSQX-CLWQFLFTSA-N 0 0 480.564 4.095 10 0 JIAERN CN(C)c1ccc(-c2cc[n+](-c3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000001088544 194021743 /nfs/dbraw/zinc/02/17/43/194021743.db2.gz RNQCOZFXHFJIIR-UHFFFAOYSA-N 0 0 482.589 4.440 10 0 JIAERN COc1ccc(-n2c(=O)c3sccc3nc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 ZINC000002909277 194168568 /nfs/dbraw/zinc/16/85/68/194168568.db2.gz NNQFNDHZBOTAJS-UHFFFAOYSA-N 0 0 482.974 4.409 10 0 JIAERN CCOC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C)cc2s1 ZINC000003013034 194206627 /nfs/dbraw/zinc/20/66/27/194206627.db2.gz SFAGGKDARIKCSX-UHFFFAOYSA-N 0 0 499.643 4.478 10 0 JIAERN CCCN(CC1CC1)C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccc(C)cc1 ZINC000003318828 194280098 /nfs/dbraw/zinc/28/00/98/194280098.db2.gz MROCHROJTCHPBA-UHFFFAOYSA-N 0 0 461.591 4.083 10 0 JIAERN COc1ccc(C(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2cccc(C)c2)cc1OC ZINC000003370430 194305405 /nfs/dbraw/zinc/30/54/05/194305405.db2.gz WTPHKPSHIZWCPJ-UHFFFAOYSA-N 0 0 486.553 4.334 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)NC4CCCCCC4)n3c3ccccc3c2=O)cc1 ZINC000009831288 194981233 /nfs/dbraw/zinc/98/12/33/194981233.db2.gz FQJLSBMPWJYXAO-UHFFFAOYSA-N 0 0 457.578 4.173 10 0 JIAERN Cc1cccc(NC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)c1 ZINC000020617788 195189483 /nfs/dbraw/zinc/18/94/83/195189483.db2.gz HKUZPPGVOTZIGA-UHFFFAOYSA-N 0 0 452.561 4.271 10 0 JIAERN CCS(=O)(=O)N1CCN(c2nc(CC(C)C)nc(C)c2Cc2ccc(Cl)cc2Cl)CC1 ZINC000096317781 130062381 /nfs/dbraw/zinc/06/23/81/130062381.db2.gz LNZWPQVWYBVHNL-UHFFFAOYSA-N 0 0 485.481 4.353 10 0 JIAERN CC(C)c1ccc(OCC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)o2)cc1 ZINC000033290938 519838040 /nfs/dbraw/zinc/83/80/40/519838040.db2.gz MYDNUEFYRNRODD-MRXNPFEDSA-N 0 0 454.914 4.384 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccc(F)cc3)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000033256604 521641776 /nfs/dbraw/zinc/64/17/76/521641776.db2.gz DLTVHVNGIPLEKH-OAHLLOKOSA-N 0 0 495.580 4.097 10 0 JIAERN CC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1 ZINC000036213728 522208757 /nfs/dbraw/zinc/20/87/57/522208757.db2.gz RVPGCQFIQRLPDR-HYBUGGRVSA-N 0 0 464.610 4.261 10 0 JIAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCc3cccc(Cl)c3)nnc1n(C)c2=O ZINC000033256750 522220709 /nfs/dbraw/zinc/22/07/09/522220709.db2.gz WNGZNUQIOZAYPT-CYBMUJFWSA-N 0 0 455.971 4.055 10 0 JIAERN COc1ccc(-n2c3nnc(S[C@H](C)C(=O)N4CCc5ccccc54)n3c3ccccc3c2=O)cc1 ZINC000008725839 523325221 /nfs/dbraw/zinc/32/52/21/523325221.db2.gz MTPPYTHBFIUULE-QGZVFWFLSA-N 0 0 497.580 4.112 10 0 JIAERN COc1ccc(N(C2CCN(Cc3ccco3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000034683750 524358038 /nfs/dbraw/zinc/35/80/38/524358038.db2.gz GJVAZPWOQVKHHI-UHFFFAOYSA-N 0 0 474.554 4.296 10 0 JIAERN COc1cccc(CN(Cc2nc(C(=O)NCCc3ccccn3)co2)Cc2ccc(F)cc2)c1 ZINC000036072482 525926781 /nfs/dbraw/zinc/92/67/81/525926781.db2.gz BCOVNFMIZSWXBN-UHFFFAOYSA-N 0 0 474.536 4.392 10 0 JIAERN COc1cccc(C[C@H](C2CCN(C(=O)c3ccc4nccnc4c3)CC2)N(C)C(=O)c2ccco2)c1 ZINC000014993566 526076260 /nfs/dbraw/zinc/07/62/60/526076260.db2.gz PPGGWVCEWJTCNC-AREMUKBSSA-N 0 0 498.583 4.467 10 0 JIAERN Cc1cc(C(=O)N2CCC(n3c4ccc(F)cc4nc3-c3ccc4c(c3)OCO4)CC2)n(C)n1 ZINC000012246423 526241299 /nfs/dbraw/zinc/24/12/99/526241299.db2.gz MXWFAYHQHJNEKM-UHFFFAOYSA-N 0 0 461.497 4.090 10 0 JIAERN O=C(CCc1nc2cc(F)ccc2[nH]1)N1CC[C@H]2[C@H](CCC(=O)N2CCC2CCCCC2)C1 ZINC000012246051 526652607 /nfs/dbraw/zinc/65/26/07/526652607.db2.gz HWGFBLGRSBTRDJ-XXBNENTESA-N 0 0 454.590 4.445 10 0 JIAERN O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CC2C[C@@H]3CC1C[C@H](C2)C3 ZINC000014989682 527147623 /nfs/dbraw/zinc/14/76/23/527147623.db2.gz BIMYHBPMGKACSS-NDZYVDSLSA-N 0 0 474.523 4.292 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N[C@H](c1ccccc1)c1ccncc1)C2 ZINC000014995548 527283208 /nfs/dbraw/zinc/28/32/08/527283208.db2.gz GYZXZGNHESFQIR-SQJMNOBHSA-N 0 0 496.592 4.370 10 0 JIAERN O=C(Cn1cc(/C=c2/sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1ccc(F)cc1 ZINC000008695129 527364577 /nfs/dbraw/zinc/36/45/77/527364577.db2.gz RATNUDXRVZFTPE-YDZHTSKRSA-N 0 0 468.513 4.189 10 0 JIAERN O=c1nc(CN(Cc2ccccc2)C[C@H](O)Cc2ccccc2)[nH]c2sc3c(c21)CCCC3 ZINC000036156650 527437034 /nfs/dbraw/zinc/43/70/34/527437034.db2.gz JAOLXYAQFUKODY-OAQYLSRUSA-N 0 0 459.615 4.469 10 0 JIAERN O=C(Nc1cnn(-c2ccc(C(=O)N[C@H](CCn3ccnc3)c3ccccc3)cc2)c1)c1cccnc1 ZINC000012244561 527485702 /nfs/dbraw/zinc/48/57/02/527485702.db2.gz BEIQOIUKPMDIHR-AREMUKBSSA-N 0 0 491.555 4.278 10 0 JIAERN CCCCN(CCCC)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002496500 554228297 /nfs/dbraw/zinc/22/82/97/554228297.db2.gz OEBVWLGKBRBXEO-UHFFFAOYSA-N 0 0 457.434 4.339 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)N[C@@H](C)c4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831419 555533814 /nfs/dbraw/zinc/53/38/14/555533814.db2.gz JGRCCDBECFNLKS-FQEVSTJZSA-N 0 0 465.557 4.211 10 0 JIAERN CCOC(=O)c1sc(NC(=O)CSC2=N[C@@H](c3ccccc3)CC(=O)N2)nc1-c1ccccc1 ZINC000020168261 555678973 /nfs/dbraw/zinc/67/89/73/555678973.db2.gz KZWLAZIMUXITKC-QGZVFWFLSA-N 0 0 494.598 4.276 10 0 JIAERN Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(Cc1cc3c(cc1Cl)OCO3)C2 ZINC000020600477 555841716 /nfs/dbraw/zinc/84/17/16/555841716.db2.gz NUYOIUKDRQNEDH-UHFFFAOYSA-N 0 0 489.963 4.137 10 0 JIAERN CC(=O)N1CCN(c2nc(CN(C)Cc3ccccc3C(F)(F)F)nc3c(C)cccc32)CC1 ZINC000011881242 555849560 /nfs/dbraw/zinc/84/95/60/555849560.db2.gz GWXUMYCZFHNUQF-UHFFFAOYSA-N 0 0 471.527 4.258 10 0 JIAERN O=C(N[C@@H]1CN(C(=O)Nc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000015672005 555928990 /nfs/dbraw/zinc/92/89/90/555928990.db2.gz KGJHMAGWEKDTSY-JWQCQUIFSA-N 0 0 495.526 4.331 10 0 biogenic JIAERN Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)[C@H]1CC(=O)N(C(C)C)C1 ZINC000012192535 555939491 /nfs/dbraw/zinc/93/94/91/555939491.db2.gz RSQLAEVMEIXJFL-IBGZPJMESA-N 0 0 466.582 4.042 10 0 JIAERN O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O ZINC000023360299 556048845 /nfs/dbraw/zinc/04/88/45/556048845.db2.gz FRNYQFSLADIKHH-NRTJEHLZSA-N 0 0 482.628 4.013 10 0 JIAERN CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1cccc(Cl)c1 ZINC000006510980 562937415 /nfs/dbraw/zinc/93/74/15/562937415.db2.gz OETPESAZRVBVKI-UHFFFAOYSA-N 0 0 470.957 4.125 10 0 JIAERN COc1cc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O ZINC000013523843 562971269 /nfs/dbraw/zinc/97/12/69/562971269.db2.gz KDYVIORLSJSMTG-NRFANRHFSA-N 0 0 472.651 4.430 10 0 JIAERN CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000042877336 563163116 /nfs/dbraw/zinc/16/31/16/563163116.db2.gz QMEUMOLROUFAFX-GXACUTFZSA-N 0 0 490.508 4.054 10 0 JIAERN COc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc2)c1 ZINC000034667747 569640556 /nfs/dbraw/zinc/64/05/56/569640556.db2.gz AZVRQSFGJGFGPS-UHFFFAOYSA-N 0 0 484.478 4.324 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC[C@H](c3cccc(C)c3)N(C(=O)Cc3ccccc3)C2)C1 ZINC000034755027 569655734 /nfs/dbraw/zinc/65/57/34/569655734.db2.gz CXIZMTFQGSYZQV-JIMJEQGWSA-N 0 0 476.617 4.319 10 0 JIAERN COc1cccc(Oc2nc(N3CCOCC3)nc3c2CN(Cc2sccc2C)CC3)c1 ZINC000034755561 569655878 /nfs/dbraw/zinc/65/58/78/569655878.db2.gz MOSSRCCWKBWQFM-UHFFFAOYSA-N 0 0 452.580 4.042 10 0 JIAERN COc1ccc2c(c1)C(N1CCN(C(=O)c3cc(OC)cc(OC)c3)CC1)=Nc1ccccc1O2 ZINC000034813130 569662166 /nfs/dbraw/zinc/66/21/66/569662166.db2.gz SJFOHQBJSMIYSJ-UHFFFAOYSA-N 0 0 473.529 4.354 10 0 JIAERN CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1 ZINC000077286526 569705479 /nfs/dbraw/zinc/70/54/79/569705479.db2.gz SVTCWAMLLWYBEI-UHFFFAOYSA-N 0 0 472.954 4.127 10 0 in-vitro JIAERN CC[C@H](C)[C@@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724538 569708541 /nfs/dbraw/zinc/70/85/41/569708541.db2.gz CXQZWOBXHCOJCT-IFXJQAMLSA-N 0 0 469.567 4.397 10 0 JIAERN COc1ccc(CC(=O)Nc2ccc3c(c2)CN(Cc2ccc(OC)cc2OC)C(=O)[C@@H](C)O3)cc1 ZINC000035909821 569725124 /nfs/dbraw/zinc/72/51/24/569725124.db2.gz XKPBWAPNDIJVCJ-GOSISDBHSA-N 0 0 490.556 4.203 10 0 JIAERN COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1ccccc1)C(=O)c1cccs1 ZINC000035947741 569734806 /nfs/dbraw/zinc/73/48/06/569734806.db2.gz WXHJMXGTRGJCCO-QHCPKHFHSA-N 0 0 477.586 4.223 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc(-c3ccc(F)cc3)nc2N2CCCC[C@@H]2C)C1 ZINC000036002788 569746301 /nfs/dbraw/zinc/74/63/01/569746301.db2.gz NCULHELLHGQSEO-PKOBYXMFSA-N 0 0 454.546 4.077 10 0 JIAERN COC(=O)c1[nH]c(C)c(C(=O)[C@H](C)N(Cc2ccccn2)C(=O)c2ccc(Cl)cc2)c1C ZINC000036005083 569746992 /nfs/dbraw/zinc/74/69/92/569746992.db2.gz JWUTYBBJCJFENR-INIZCTEOSA-N 0 0 453.926 4.380 10 0 JIAERN O=C(CN1CCN(Cc2ccccc2)CC1)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1 ZINC000036341621 569764705 /nfs/dbraw/zinc/76/47/05/569764705.db2.gz AFAGIRQAPUEJTP-MHZLTWQESA-N 0 0 456.565 4.321 10 0 JIAERN CCCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC2CC2)c1 ZINC000040406801 569827758 /nfs/dbraw/zinc/82/77/58/569827758.db2.gz WBMMTGWWMICUBJ-VXKWHMMOSA-N 0 0 455.942 4.419 10 0 JIAERN CCCCCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccco3)C(=S)NCC)C2=O)cc1 ZINC000103623865 569836778 /nfs/dbraw/zinc/83/67/78/569836778.db2.gz DIOQTZLAINIRER-OAQYLSRUSA-N 0 0 457.596 4.267 10 0 JIAERN COc1ccc(-c2nc3s/c(=C/c4ccccc4OCc4ccc(C)cc4)c(=O)n3n2)cc1OC ZINC000048513396 569846042 /nfs/dbraw/zinc/84/60/42/569846042.db2.gz VKPQWVQGAIWXFQ-BUVRLJJBSA-N 0 0 485.565 4.270 10 0 JIAERN C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S ZINC000048555178 569846624 /nfs/dbraw/zinc/84/66/24/569846624.db2.gz LIDBKHGKUNZCOW-CNBYUSIPSA-N 0 0 492.626 4.248 10 0 JIAERN Cc1cccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@H]5C=C[C@H](C2=O)[C@H]3[C@@H]45)c1C ZINC000248146970 570075423 /nfs/dbraw/zinc/07/54/23/570075423.db2.gz HZZPYPURMZJNOE-SMUBTKMISA-N 0 0 480.564 4.204 10 0 JIAERN Cc1cccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5cccc(C)c5C)C(=O)[C@@H]5C=C[C@H](C2=O)[C@H]3[C@H]54)c1C ZINC000248146965 570075491 /nfs/dbraw/zinc/07/54/91/570075491.db2.gz HZZPYPURMZJNOE-PWAGYOEUSA-N 0 0 480.564 4.204 10 0 JIAERN CCc1ccccc1N1C(=O)[C@@H]2C=C[C@@H]3C(=O)N(c4ccccc4CC)C(=O)[C@@H]4C=C[C@H](C1=O)[C@H]2[C@H]43 ZINC000251922227 570079485 /nfs/dbraw/zinc/07/94/85/570079485.db2.gz BCQNSNYEIMSSQX-PWAGYOEUSA-N 0 0 480.564 4.095 10 0 JIAERN O=C(CCc1nc2ncccc2c(=O)n1Cc1ccccc1Cl)N1CCc2ccccc2C1 ZINC000009407597 194749137 /nfs/dbraw/zinc/74/91/37/194749137.db2.gz NWGLTCSJHHJBSY-UHFFFAOYSA-N 0 0 458.949 4.011 10 0 JIAERN Cc1ccc(NC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1 ZINC000020617790 195189504 /nfs/dbraw/zinc/18/95/04/195189504.db2.gz CPAMIBJPVVMVKI-UHFFFAOYSA-N 0 0 452.561 4.271 10 0 JIAERN CC(C)C[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 ZINC000006135107 519381673 /nfs/dbraw/zinc/38/16/73/519381673.db2.gz ADTBPBRBRHDXDW-PSJJOBAMSA-N 0 0 460.530 4.325 10 0 JIAERN CCCOc1ccc(Cc2nn3c(nc2=O)s/c(=C/c2cccc(Oc4ccccc4)c2)c3=O)cc1 ZINC000033372687 520376536 /nfs/dbraw/zinc/37/65/36/520376536.db2.gz ADKKJDVKSLUGCG-XIEYBQDHSA-N 0 0 497.576 4.231 10 0 JIAERN CCOC(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)[C@@H](C)CC)cc1 ZINC000038806974 521509087 /nfs/dbraw/zinc/50/90/87/521509087.db2.gz GKICFGWKUFGVIT-LIRRHRJNSA-N 0 0 461.356 4.409 10 0 JIAERN COCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC[C@H](O)COCc3ccccc3)cc2)n1 ZINC000036145706 521751115 /nfs/dbraw/zinc/75/11/15/521751115.db2.gz BZNWDDGMBCIGKT-VWLOTQADSA-N 0 0 492.551 4.088 10 0 JIAERN COCCCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)nc1 ZINC000033138584 523368626 /nfs/dbraw/zinc/36/86/26/523368626.db2.gz PQIPIYQOIQTUOR-UHFFFAOYSA-N 0 0 492.022 4.453 10 0 JIAERN COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000034767640 523464426 /nfs/dbraw/zinc/46/44/26/523464426.db2.gz OYOODSPEVGDGMO-ASSGYOTOSA-N 0 0 450.563 4.327 10 0 JIAERN CCc1ccc(OC[C@@H](O)CSc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)cc1 ZINC000012513754 524006465 /nfs/dbraw/zinc/00/64/65/524006465.db2.gz GBCLXXOCZUVQFG-LJQANCHMSA-N 0 0 466.607 4.185 10 0 JIAERN COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OCCCN4CCOCC4)c32)c1 ZINC000014949394 524186776 /nfs/dbraw/zinc/18/67/76/524186776.db2.gz NGTKKGNCMAPUNI-UHFFFAOYSA-N 0 0 458.946 4.145 10 0 JIAERN COc1ccccc1CCNc1ncnc2sc(C(=O)N(C)C[C@@H](O)c3ccccc3)c(C)c21 ZINC000014991782 524423627 /nfs/dbraw/zinc/42/36/27/524423627.db2.gz ZSMWAJAIIGBGGQ-HXUWFJFHSA-N 0 0 476.602 4.469 10 0 JIAERN COc1ccccc1[C@@]1(CC(=O)N(C)Cc2ccc(Oc3ccccc3)cc2)CC(=O)N(C)C1=O ZINC000012245961 524766040 /nfs/dbraw/zinc/76/60/40/524766040.db2.gz UMDNRUHEXVUDSE-MUUNZHRXSA-N 0 0 472.541 4.163 10 0 JIAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCc2ccccc2)c1 ZINC000036045287 524916803 /nfs/dbraw/zinc/91/68/03/524916803.db2.gz UGZUNXBCUHIQAC-DNQXCXABSA-N 0 0 462.521 4.015 10 0 JIAERN COc1ccc(OC)c2nc(N3CCCC3)c(CN(Cc3ccco3)C(=O)c3cc(C)nn3C)cc12 ZINC000014993033 524923987 /nfs/dbraw/zinc/92/39/87/524923987.db2.gz VUHGQQQUDBDNMM-UHFFFAOYSA-N 0 0 489.576 4.330 10 0 JIAERN COc1nc(N2CCN(c3ccc(C)c(C)c3)CC2)ncc1C(=O)NCc1cccc(C(F)(F)F)c1 ZINC000037523655 524978439 /nfs/dbraw/zinc/97/84/39/524978439.db2.gz WIZLGWBGGOLIGE-UHFFFAOYSA-N 0 0 499.537 4.377 10 0 JIAERN COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)CC(C)C)c(C)o3)c2)cc1 ZINC000012279426 525085346 /nfs/dbraw/zinc/08/53/46/525085346.db2.gz YPNMERBHOKVYIA-UHFFFAOYSA-N 0 0 457.552 4.122 10 0 JIAERN COc1cccc(C(=O)N(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C[C@H]2CCCO2)c1 ZINC000014997243 525792733 /nfs/dbraw/zinc/79/27/33/525792733.db2.gz UFNDONZPFUISDU-OAQYLSRUSA-N 0 0 479.577 4.148 10 0 JIAERN COc1cccc(Cn2c(CNS(=O)(=O)c3ccc(C(C)C)cc3)nc3cccnc32)c1 ZINC000047146179 526107476 /nfs/dbraw/zinc/10/74/76/526107476.db2.gz VFAKHFRNYMOFLM-UHFFFAOYSA-N 0 0 450.564 4.090 10 0 JIAERN O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cc(F)ccc4F)CC3)ccc2o1 ZINC000014996258 526600204 /nfs/dbraw/zinc/60/02/04/526600204.db2.gz DBZBLWFSPPJCHM-OAQYLSRUSA-N 0 0 470.516 4.103 10 0 JIAERN Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)CCc1c[nH]c2ccccc12 ZINC000014885933 526742357 /nfs/dbraw/zinc/74/23/57/526742357.db2.gz KZDKYSAPCOPVDW-DEOSSOPVSA-N 0 0 472.545 4.498 10 0 JIAERN O=C(c1cccc(-c2cccc(F)c2)c1)N1CCC[C@@H]2CN(C(=O)C3CCOCC3)CC[C@@H]21 ZINC000014987241 526745070 /nfs/dbraw/zinc/74/50/70/526745070.db2.gz NMYXKSCJWXAYEG-NOZRDPDXSA-N 0 0 450.554 4.372 10 0 JIAERN O=C(Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)cc1)c1ccccc1 ZINC000021705916 527161119 /nfs/dbraw/zinc/16/11/19/527161119.db2.gz MFIQXENKXJHLMF-XMMPIXPASA-N 0 0 455.558 4.150 10 0 JIAERN O=S(=O)(NCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc21)c1ccc(F)cc1 ZINC000037382303 527217556 /nfs/dbraw/zinc/21/75/56/527217556.db2.gz SQQBRGIUPWDVPQ-UHFFFAOYSA-N 0 0 456.930 4.480 10 0 JIAERN O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N[C@H](c1ccco1)C(F)(F)F)C2 ZINC000014985351 527283160 /nfs/dbraw/zinc/28/31/60/527283160.db2.gz OFGSBQLPIQXOEP-BFUOFWGJSA-N 0 0 477.464 4.082 10 0 JIAERN O=c1cc(CSc2nc3ccccc3c(NCc3ccc4c(c3)OCO4)n2)nc2ccccn12 ZINC000002948992 554412678 /nfs/dbraw/zinc/41/26/78/554412678.db2.gz AABWPCIARUQSDO-UHFFFAOYSA-N 0 0 469.526 4.271 10 0 JIAERN COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)CC(=O)N2c2ccc(OC)cc2)cc1 ZINC000004799927 554481746 /nfs/dbraw/zinc/48/17/46/554481746.db2.gz DRLFYTGDMZBQDT-NVQXNPDNSA-N 0 0 474.513 4.208 10 0 JIAERN O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1)NCc1cccs1 ZINC000009490745 555266594 /nfs/dbraw/zinc/26/65/94/555266594.db2.gz SAIAGGQCMGMEIA-UHFFFAOYSA-N 0 0 478.020 4.397 10 0 JIAERN Cc1c(C(=O)Nc2nc3ccccc3s2)sc2ncn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)c12 ZINC000009500816 555285341 /nfs/dbraw/zinc/28/53/41/555285341.db2.gz UEJPEDBPZIPALV-OKILXGFUSA-N 0 0 495.630 4.133 10 0 JIAERN C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000013949341 555659086 /nfs/dbraw/zinc/65/90/86/555659086.db2.gz DYJJGHBRDUUNNK-HUUCEWRRSA-N 0 0 487.441 4.202 10 0 JIAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(CC)cc3)c21 ZINC000008591791 562943018 /nfs/dbraw/zinc/94/30/18/562943018.db2.gz FJOAOEUEEYDVNW-UHFFFAOYSA-N 0 0 493.423 4.113 10 0 JIAERN CC(C)(C)c1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4cccs4)C2)[nH]c3=O)cc1 ZINC000015907271 563011797 /nfs/dbraw/zinc/01/17/97/563011797.db2.gz HLZDNZROQGLYLE-QGZVFWFLSA-N 0 0 476.606 4.354 10 0 JIAERN O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000033673591 563110791 /nfs/dbraw/zinc/11/07/91/563110791.db2.gz UXCCKONOSCATSJ-UHFFFAOYSA-N 0 0 459.365 4.222 10 0 JIAERN O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cnc1N1CCC([NH+]2CCCCC2)CC1 ZINC000034871950 563117185 /nfs/dbraw/zinc/11/71/85/563117185.db2.gz PIVSQTXSUFCYIM-UHFFFAOYSA-N 0 0 487.398 4.249 10 0 JIAERN COC(=O)c1sc2nc(CN3CCN(c4ccccc4C)CC3)ccc2c1NC(=O)C1CC1 ZINC000064058437 569616176 /nfs/dbraw/zinc/61/61/76/569616176.db2.gz YASUAGIDMOAEOA-UHFFFAOYSA-N 0 0 464.591 4.062 10 0 JIAERN CN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(C(=O)Nc2cccc(Cl)c2)CC3)CC1 ZINC000034676824 569641582 /nfs/dbraw/zinc/64/15/82/569641582.db2.gz DIUVORDYTGPNMQ-UHFFFAOYSA-N 0 0 496.974 4.403 10 0 JIAERN Cc1ccccc1C(=O)N1CCCN(c2ccc(NC(=O)c3cc(F)cc(F)c3)cn2)CC1 ZINC000034681077 569643068 /nfs/dbraw/zinc/64/30/68/569643068.db2.gz PFQZXCUJNJAQNP-UHFFFAOYSA-N 0 0 450.489 4.273 10 0 JIAERN CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCN(C)CC1 ZINC000034685669 569645092 /nfs/dbraw/zinc/64/50/92/569645092.db2.gz DNSIVBQOTYSAAU-IZZNHLLZSA-N 0 0 495.639 4.277 10 0 JIAERN COCCN(Cc1cccn1C)C(=O)CN(C(=O)Nc1ccc(Cl)cc1Cl)C(C)C ZINC000035745770 569709476 /nfs/dbraw/zinc/70/94/76/569709476.db2.gz GBXBZGPFSIREHC-UHFFFAOYSA-N 0 0 455.386 4.249 10 0 JIAERN Cc1cccc(Cn2c(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)[C@H](C)C3)cc3ccoc32)c1 ZINC000035844513 569715170 /nfs/dbraw/zinc/71/51/70/569715170.db2.gz OUTRAUYXLVZULV-LJQANCHMSA-N 0 0 495.576 4.265 10 0 JIAERN C[C@@H]1Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2CN(Cc2ccccc2)C1=O ZINC000035886826 569720726 /nfs/dbraw/zinc/72/07/26/569720726.db2.gz OPLZPWNYRGDYBN-INIZCTEOSA-N 0 0 456.951 4.451 10 0 JIAERN COc1cc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)NC(C)C)no2)cc(OC)c1OC ZINC000036012785 569748293 /nfs/dbraw/zinc/74/82/93/569748293.db2.gz DUBPDYVOQJIGPT-UHFFFAOYSA-N 0 0 483.521 4.216 10 0 JIAERN CCc1ccc(N2C(=O)[C@H]3C=C[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)cc1 ZINC000036019163 569749759 /nfs/dbraw/zinc/74/97/59/569749759.db2.gz OZPTVKRYCQVKBN-FZTBWOLVSA-N 0 0 480.564 4.095 10 0 JIAERN COc1ccc(C(=O)N(CC(C)C)C[C@@H]2CN(C(=O)Nc3cccc(Cl)c3)CCO2)cc1 ZINC000037610715 569799342 /nfs/dbraw/zinc/79/93/42/569799342.db2.gz PNUXMHDXRZMXRO-QFIPXVFZSA-N 0 0 459.974 4.380 10 0 JIAERN C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000253387939 570095399 /nfs/dbraw/zinc/09/53/99/570095399.db2.gz STFFIQHUWFISBB-OZMQWNETSA-N 0 0 470.606 4.131 10 0 JIAERN COc1cccc2cc(C3=Nn4c(nnc4-c4ccccc4Br)SC3)c(=O)oc21 ZINC000002958644 194180796 /nfs/dbraw/zinc/18/07/96/194180796.db2.gz FQABLPYSQOFBNY-UHFFFAOYSA-N 0 0 469.320 4.181 10 0 JIAERN CCOc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003292328 194268222 /nfs/dbraw/zinc/26/82/22/194268222.db2.gz AURPNTYNQYWXCN-UHFFFAOYSA-N 0 0 471.542 4.163 10 0 JIAERN CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000004759428 194395331 /nfs/dbraw/zinc/39/53/31/194395331.db2.gz WEROKJVUSKDFSN-AWEZNQCLSA-N 0 0 451.386 4.270 10 0 JIAERN COc1ccc(-n2c3nnc(SCC(=O)N[C@H](C)CCCC(C)C)n3c3ccccc3c2=O)cc1 ZINC000012632717 195064816 /nfs/dbraw/zinc/06/48/16/195064816.db2.gz SQCBTWJGJPTWDR-GOSISDBHSA-N 0 0 493.633 4.465 10 0 JIAERN COc1c(Br)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Br ZINC000020927393 195249579 /nfs/dbraw/zinc/24/95/79/195249579.db2.gz DTDOWAXMFNOJHE-KRWDZBQOSA-N 0 0 482.172 4.487 10 0 JIAERN CCCS(=O)(=O)N1CCN(c2nc([C@H](C)CC)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000096316951 130060018 /nfs/dbraw/zinc/06/00/18/130060018.db2.gz QVESFKFQRWIGRV-GOSISDBHSA-N 0 0 462.635 4.144 10 0 JIAERN COc1cc(/C=C2/SC(=N)N(c3nonc3-n3cccc3)C2=O)ccc1OC1CCCC1 ZINC000096438994 130080313 /nfs/dbraw/zinc/08/03/13/130080313.db2.gz ZFAXADKCTCRHPC-RBGABJCOSA-N 0 0 451.508 4.246 10 0 JIAERN CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)Cc2ccc(Br)cc2Cl)C1 ZINC000095085375 518805823 /nfs/dbraw/zinc/80/58/23/518805823.db2.gz RQEAQDAQLKEEOI-ZDUSSCGKSA-N 0 0 481.840 4.169 10 0 JIAERN CC(C)CCn1c(=O)c2c(ncn2CC(=O)c2ccc(Cl)cc2)n(-c2ccc(F)cc2F)c1=O ZINC000034693236 519700526 /nfs/dbraw/zinc/70/05/26/519700526.db2.gz LSKFJJCFSLKADT-UHFFFAOYSA-N 0 0 486.906 4.210 10 0 JIAERN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)NC(C)C ZINC000036123064 519709905 /nfs/dbraw/zinc/70/99/05/519709905.db2.gz IRZGEROGNJPPOP-OAQYLSRUSA-N 0 0 461.603 4.468 10 0 JIAERN CC(C)CNC(=O)c1ccc2c(c1)n1c(SCC(=O)c3ccccc3)nnc1n(CC(C)C)c2=O ZINC000033256704 519741769 /nfs/dbraw/zinc/74/17/69/519741769.db2.gz VBGTXCGSQGAGRV-UHFFFAOYSA-N 0 0 491.617 4.061 10 0 JIAERN CCCn1c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2c2cc(Cl)ccc2c1=O ZINC000033255037 521641578 /nfs/dbraw/zinc/64/15/78/521641578.db2.gz LAYGSJBNWBNSRF-UHFFFAOYSA-N 0 0 462.362 4.492 10 0 JIAERN CCNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1 ZINC000084707544 521743201 /nfs/dbraw/zinc/74/32/01/521743201.db2.gz WUCYRTXFXRZKSV-UHFFFAOYSA-N 0 0 461.551 4.491 10 0 in-vitro JIAERN CC[C@@H](C)C(=O)NCc1nc(-c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)oc1C ZINC000012246661 521914409 /nfs/dbraw/zinc/91/44/09/521914409.db2.gz QIGICQYBDOLNGS-OAHLLOKOSA-N 0 0 457.552 4.122 10 0 JIAERN COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@H]3OCCc4ccccc43)c21 ZINC000012219052 522139419 /nfs/dbraw/zinc/13/94/19/522139419.db2.gz IZCLLGMIQTZVCY-RUZDIDTESA-N 0 0 490.604 4.245 10 0 JIAERN COc1cc2c(cc1OC)CN(C(=O)CN1Cc3ccccc3O[C@H](c3ccsc3)C1)CC2 ZINC000014976990 523025709 /nfs/dbraw/zinc/02/57/09/523025709.db2.gz BUBAIQGRGQAYPU-VWLOTQADSA-N 0 0 464.587 4.286 10 0 JIAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCCCc4ccccc4)cc23)cc1 ZINC000021867784 523271633 /nfs/dbraw/zinc/27/16/33/523271633.db2.gz IFTUEWNVBOULDI-UHFFFAOYSA-N 0 0 453.502 4.021 10 0 biogenic JIAERN COC(=O)[C@@H]1CCCCN1Cc1nc2ccc(Cl)cc2c(NCc2cccc(OC)c2OC)n1 ZINC000014977338 523677500 /nfs/dbraw/zinc/67/75/00/523677500.db2.gz OOIHHDBRGLLJGV-FQEVSTJZSA-N 0 0 484.984 4.440 10 0 JIAERN COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(OC(C)=O)c1)NC(=O)OCc1ccccc1 ZINC000077302164 523910144 /nfs/dbraw/zinc/91/01/44/523910144.db2.gz RLCZEHPOGOWNMU-QHCPKHFHSA-N 0 0 477.513 4.201 10 0 in-vitro JIAERN CC[C@H](C)NC(=O)[C@H](NC(=O)c1ccc(C)cc1)C1CCN(C(=O)Nc2ccc(C)cc2)CC1 ZINC000036213730 523995198 /nfs/dbraw/zinc/99/51/98/523995198.db2.gz RVPGCQFIQRLPDR-GBXCKJPGSA-N 0 0 464.610 4.261 10 0 JIAERN COc1ccc(CN(C)C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)cc1OC ZINC000014996402 523995690 /nfs/dbraw/zinc/99/56/90/523995690.db2.gz GDZSHQHXZJTDQA-LJAQVGFWSA-N 0 0 486.568 4.046 10 0 JIAERN Cc1ccccc1CSc1nnc2n1c1cc(C(=O)NC(C)C)ccc1c(=O)n2CC(C)C ZINC000033256673 525188131 /nfs/dbraw/zinc/18/81/31/525188131.db2.gz JZNHTXGRQJTLGN-UHFFFAOYSA-N 0 0 463.607 4.439 10 0 JIAERN Cc1cc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2)ccc1Cl ZINC000036073254 525389402 /nfs/dbraw/zinc/38/94/02/525389402.db2.gz QFWGOGSHKBDDPE-LJQANCHMSA-N 0 0 468.941 4.187 10 0 JIAERN Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C)c(Br)c2)cc1Br ZINC000012403390 526162931 /nfs/dbraw/zinc/16/29/31/526162931.db2.gz GWWCFEAZGYSJHZ-UHFFFAOYSA-N 0 0 468.189 4.378 10 0 JIAERN O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 ZINC000014879943 527146963 /nfs/dbraw/zinc/14/69/63/527146963.db2.gz VAGBCYIALIKFKW-DCFHFQCYSA-N 0 0 476.573 4.490 10 0 JIAERN O=C(Cc1cccc(F)c1)Nc1cnn(-c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c1 ZINC000012205336 527265254 /nfs/dbraw/zinc/26/52/54/527265254.db2.gz YWCMVIFYXODEDP-UHFFFAOYSA-N 0 0 454.505 4.391 10 0 JIAERN O=C(NCCC1=CCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O ZINC000014978805 527626209 /nfs/dbraw/zinc/62/62/09/527626209.db2.gz PUAPUYXWCRCUHJ-QHCPKHFHSA-N 0 0 483.653 4.490 10 0 JIAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009389546 555150297 /nfs/dbraw/zinc/15/02/97/555150297.db2.gz QTOZTAKUTZZBFM-RUZDIDTESA-N 0 0 489.645 4.344 10 0 JIAERN C[C@H](CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)c1ccccc1 ZINC000009831372 555533536 /nfs/dbraw/zinc/53/35/36/555533536.db2.gz LMLZRMFMBVUZQB-OAQYLSRUSA-N 0 0 479.584 4.139 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)Nc1ccccc1 ZINC000009831447 555533679 /nfs/dbraw/zinc/53/36/79/555533679.db2.gz IUZUHJJJIOJVQE-UHFFFAOYSA-N 0 0 457.921 4.317 10 0 JIAERN CCOC(=O)c1ccccc1NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)ccc1OC ZINC000020353029 555780900 /nfs/dbraw/zinc/78/09/00/555780900.db2.gz CYJDOTYHYSUICT-AEAGWUPHSA-N 0 0 496.604 4.187 10 0 JIAERN CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(C(=O)Nc1ccc(OC)c(OC)c1)CC2 ZINC000015781692 556000772 /nfs/dbraw/zinc/00/07/72/556000772.db2.gz MSHXGIGNWAUFFR-IBGZPJMESA-N 0 0 472.538 4.196 10 0 JIAERN CCOc1cc2c(cc1OCC)[C@@H](CC(=O)OC)N(C(=O)Nc1ccc(OC)c(OC)c1)CC2 ZINC000015781694 556000780 /nfs/dbraw/zinc/00/07/80/556000780.db2.gz MSHXGIGNWAUFFR-LJQANCHMSA-N 0 0 472.538 4.196 10 0 JIAERN COc1ccc(-n2nc3c(c2C)c(C)nnc3N2CCC(C(=O)N3CCCCCC3)CC2)cc1 ZINC000015942897 556078030 /nfs/dbraw/zinc/07/80/30/556078030.db2.gz MFYSWHGOTCYUBS-UHFFFAOYSA-N 0 0 462.598 4.060 10 0 JIAERN Cc1nc(C(=O)N2CCC[C@@H](NC(=O)c3c(C)nc4sccn43)C2)c(-c2cccc(C)c2)s1 ZINC000040848067 563149517 /nfs/dbraw/zinc/14/95/17/563149517.db2.gz IHOWAUFNMUXKFO-GOSISDBHSA-N 0 0 479.631 4.479 10 0 JIAERN C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C ZINC000049802278 563204056 /nfs/dbraw/zinc/20/40/56/563204056.db2.gz HPHXKNOXVBFETI-SHCCRYCOSA-N 0 0 462.671 4.268 10 0 JIAERN COc1ccccc1[C@H]1c2cccn2CCN1C(=O)CN(C(=O)/C=C/c1ccccc1)C(C)C ZINC000033673833 569630595 /nfs/dbraw/zinc/63/05/95/569630595.db2.gz DNXJFPLTYLYRDA-MJAMSPNLSA-N 0 0 457.574 4.379 10 0 JIAERN C[C@@H]1C[C@H](O)n2c(=O)c3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3nc2N1 ZINC000065748994 569676684 /nfs/dbraw/zinc/67/66/84/569676684.db2.gz SNGCXWAFWUKDGW-XXBNENTESA-N 0 0 463.541 4.058 10 0 in-vitro JIAERN COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)CC(C)C ZINC000035761226 569709753 /nfs/dbraw/zinc/70/97/53/569709753.db2.gz ODEXVHPIALBAPE-UHFFFAOYSA-N 0 0 467.585 4.399 10 0 JIAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(F)cc3)nc2N2CCCC[C@@H]2C)C1 ZINC000036002789 569746335 /nfs/dbraw/zinc/74/63/35/569746335.db2.gz NCULHELLHGQSEO-HKUYNNGSSA-N 0 0 454.546 4.077 10 0 JIAERN O=C(CN1CCN(Cc2ccccc2)CC1)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1 ZINC000036341622 569764701 /nfs/dbraw/zinc/76/47/01/569764701.db2.gz AFAGIRQAPUEJTP-HHHXNRCGSA-N 0 0 456.565 4.321 10 0 JIAERN COc1ccc(OC)c([C@@H]2S[C@H](C)C(=O)N2CC2CCN(C(=O)c3ccc(F)cc3)CC2)c1 ZINC000037438098 569790311 /nfs/dbraw/zinc/79/03/11/569790311.db2.gz ZNKZEQZVKVUQFZ-CPJLOUKISA-N 0 0 472.582 4.358 10 0 JIAERN CCc1ccc(N2C(=O)[C@@H]3C=C[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]5C=C[C@H](C2=O)[C@H]3[C@H]54)cc1 ZINC000252006458 570079562 /nfs/dbraw/zinc/07/95/62/570079562.db2.gz OZPTVKRYCQVKBN-UWVBPKBTSA-N 0 0 480.564 4.095 10 0 JIAERN O=C(NC1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NC3CCCCC3)cc12 ZINC000002956612 194179845 /nfs/dbraw/zinc/17/98/45/194179845.db2.gz FFQBJNFSYUUJGC-UHFFFAOYSA-N 0 0 470.620 4.307 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)n2c2ccccc2c1=O ZINC000003375369 194307277 /nfs/dbraw/zinc/30/72/77/194307277.db2.gz IYNQMEOYNIBVDR-SFHVURJKSA-N 0 0 479.606 4.027 10 0 JIAERN C[C@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)N(C)c1ccccc1 ZINC000003521903 194334809 /nfs/dbraw/zinc/33/48/09/194334809.db2.gz LTEXDOJADSOZRT-KRWDZBQOSA-N 0 0 455.543 4.177 10 0 JIAERN COc1cccc(C(=O)N2CCN(Cc3nc4ccccc4c(NCc4cccs4)n3)CC2)c1 ZINC000020997460 195264911 /nfs/dbraw/zinc/26/49/11/195264911.db2.gz AWZREDHXOPVEIQ-UHFFFAOYSA-N 0 0 473.602 4.270 10 0 JIAERN CC(C)Cn1c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2c2ccc(F)cc2c1=O ZINC000033255112 519491413 /nfs/dbraw/zinc/49/14/13/519491413.db2.gz HWILZEOTNOCRAN-UHFFFAOYSA-N 0 0 459.934 4.224 10 0 JIAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccccc2Br)C[C@@H]1C ZINC000004732364 519639031 /nfs/dbraw/zinc/63/90/31/519639031.db2.gz PKYBKCQAUWKHFO-JTQLQIEISA-N 0 0 488.201 4.310 10 0 JIAERN CCCCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1 ZINC000033415252 520102661 /nfs/dbraw/zinc/10/26/61/520102661.db2.gz DSRVFYIPKKREIJ-CJLVFECKSA-N 0 0 463.559 4.250 10 0 JIAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000002519882 520489267 /nfs/dbraw/zinc/48/92/67/520489267.db2.gz PVASRHSLXRHXLP-OLROSQPISA-N 0 0 491.371 4.244 10 0 JIAERN CC1CCN(C(=O)c2cnn3ccc(C4CCN(C(=O)Cc5cccc(F)c5)CC4)cc23)CC1 ZINC000065315722 520990429 /nfs/dbraw/zinc/99/04/29/520990429.db2.gz WUFXQPFQWJBDIJ-UHFFFAOYSA-N 0 0 462.569 4.294 10 0 JIAERN CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2cc(C)ccc2C)C[C@H]1c1ccc2c(c1)OCO2 ZINC000036343081 521099504 /nfs/dbraw/zinc/09/95/04/521099504.db2.gz CJTZGUSVSRRWAZ-ZEQRLZLVSA-N 0 0 491.588 4.127 10 0 JIAERN CCCCn1c2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)n2c2ccccc2c1=O ZINC000022918089 521378278 /nfs/dbraw/zinc/37/82/78/521378278.db2.gz LIHJMPPBVJGFSL-UHFFFAOYSA-N 0 0 497.068 4.409 10 0 JIAERN CNc1c(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)n(C)c(=O)n1-c1ccc(F)cc1 ZINC000045817770 522546727 /nfs/dbraw/zinc/54/67/27/522546727.db2.gz JXASVCWDUWMNQJ-UHFFFAOYSA-N 0 0 496.583 4.270 10 0 JIAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc23)cc1 ZINC000021867790 523271797 /nfs/dbraw/zinc/27/17/97/523271797.db2.gz DCXVGMJTKLZVKP-CQSZACIVSA-N 0 0 457.465 4.289 10 0 JIAERN COc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccccc4C)CC3)nc2)c(OC)c1 ZINC000034680922 523751751 /nfs/dbraw/zinc/75/17/51/523751751.db2.gz FTIMYPYDCGKBFM-UHFFFAOYSA-N 0 0 474.561 4.012 10 0 JIAERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000034814715 524248406 /nfs/dbraw/zinc/24/84/06/524248406.db2.gz BGGLLVLMRKPIEA-UHFFFAOYSA-N 0 0 467.522 4.025 10 0 JIAERN Cc1ccccc1-n1c2nnc(SCCn3c4ccccc4oc3=O)n2c2ccccc2c1=O ZINC000012521511 525027457 /nfs/dbraw/zinc/02/74/57/525027457.db2.gz VQCQKHXKYWFDCK-UHFFFAOYSA-N 0 0 469.526 4.042 10 0 JIAERN Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)[C@H]2CCOC(C)(C)C2)C3)ccc1F ZINC000014531203 526040140 /nfs/dbraw/zinc/04/01/40/526040140.db2.gz DJCJXQLZJFKOIB-QFIPXVFZSA-N 0 0 489.591 4.496 10 0 JIAERN COc1cccc(C[C@@H](C2CCN(C(=O)c3[nH]c(C)cc3C)CC2)N(C)C(=O)c2ccco2)c1 ZINC000014982907 526072870 /nfs/dbraw/zinc/07/28/70/526072870.db2.gz JDQJUTLLPZGYIF-QHCPKHFHSA-N 0 0 463.578 4.469 10 0 JIAERN O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCC[C@@H](c1ccco1)c1ccccc1 ZINC000014974008 526575966 /nfs/dbraw/zinc/57/59/66/526575966.db2.gz IOAXMRQDSITPPD-SKCUWOTOSA-N 0 0 474.557 4.318 10 0 JIAERN O=C(NCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccc3cccnc32)CC1 ZINC000020377521 526659564 /nfs/dbraw/zinc/65/95/64/526659564.db2.gz DFHBDZKHJRCNRS-UHFFFAOYSA-N 0 0 472.010 4.289 10 0 JIAERN Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)CCc1c[nH]c2ccccc12 ZINC000014885936 526743181 /nfs/dbraw/zinc/74/31/81/526743181.db2.gz KZDKYSAPCOPVDW-XMMPIXPASA-N 0 0 472.545 4.498 10 0 JIAERN Cc1nc2ccc(S(=O)(=O)N[C@H](C(=O)NCc3cccs3)c3ccccc3)cc2s1 ZINC000008912546 527149111 /nfs/dbraw/zinc/14/91/11/527149111.db2.gz LESMOYNYEWEPHZ-FQEVSTJZSA-N 0 0 457.602 4.002 10 0 JIAERN COc1cc(N2C(=O)CS[C@]23c2ccccc2N(Cc2ccccc2F)C3=O)cc(OC)c1OC ZINC000009225802 554998255 /nfs/dbraw/zinc/99/82/55/554998255.db2.gz CLVXDDJQHUTOTR-SANMLTNESA-N 0 0 494.544 4.331 10 0 JIAERN C[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C ZINC000022011939 555861659 /nfs/dbraw/zinc/86/16/59/555861659.db2.gz GLKQQPKRLLPLBN-ICSRJNTNSA-N 0 0 463.619 4.322 10 0 in-vitro JIAERN Cc1oc(-c2ccccc2NC(=O)CC2CCCC2)nc1CNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 ZINC000012192548 555939496 /nfs/dbraw/zinc/93/94/96/555939496.db2.gz RSQLAEVMEIXJFL-LJQANCHMSA-N 0 0 466.582 4.042 10 0 JIAERN CC[C@@H](C(=O)OCCN1CCN(CCOC(=O)[C@H](CC)c2ccccc2)CC1)c1ccccc1 ZINC000022943164 563019919 /nfs/dbraw/zinc/01/99/19/563019919.db2.gz XYCYZUNVTJSIML-CLJLJLNGSA-N 0 0 466.622 4.078 10 0 in-man JIAERN COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1 ZINC000040936093 563157910 /nfs/dbraw/zinc/15/79/10/563157910.db2.gz PSQLDJGYHSFWDB-UHFFFAOYSA-N 0 0 460.365 4.145 10 0 JIAERN CN1CCN(c2nc3c(c(Oc4ccccc4)n2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)CC1 ZINC000034676624 569641411 /nfs/dbraw/zinc/64/14/11/569641411.db2.gz PLXKFKMMYCFISD-UHFFFAOYSA-N 0 0 497.521 4.238 10 0 JIAERN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CCN(C)CC1 ZINC000034685670 569645056 /nfs/dbraw/zinc/64/50/56/569645056.db2.gz DNSIVBQOTYSAAU-CLJLJLNGSA-N 0 0 495.639 4.277 10 0 JIAERN Cc1cccc(C(=O)N2CCc3nc(N4CCOCC4)nc(Oc4ccc(F)c(C)c4)c3C2)c1 ZINC000034760351 569657724 /nfs/dbraw/zinc/65/77/24/569657724.db2.gz ASQQRMXBQSVUMI-UHFFFAOYSA-N 0 0 462.525 4.060 10 0 JIAERN O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccccc1Cl ZINC000067318698 569687092 /nfs/dbraw/zinc/68/70/92/569687092.db2.gz IKMKGZKBXAAKME-UHFFFAOYSA-N 0 0 471.904 4.083 10 0 JIAERN CC[C@@H](C)[C@H](NC(=O)Nc1cc(OC)cc(OC)c1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035724532 569708517 /nfs/dbraw/zinc/70/85/17/569708517.db2.gz CXQZWOBXHCOJCT-KUHUBIRLSA-N 0 0 469.567 4.397 10 0 JIAERN COCc1nc2c(cnn2-c2ccc(Cl)cc2)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000036019746 569750095 /nfs/dbraw/zinc/75/00/95/569750095.db2.gz XFGVEWCTVSKXHN-UHFFFAOYSA-N 0 0 497.386 4.231 10 0 JIAERN Cc1ccc(C(=O)N2CCC3(CC2)N[C@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)cc1 ZINC000036026405 569750812 /nfs/dbraw/zinc/75/08/12/569750812.db2.gz HNBQDTRKISKUDB-AREMUKBSSA-N 0 0 453.586 4.171 10 0 JIAERN CC(C)C(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CCOCC4)o3)cc2[C@H]1c1ccccc1 ZINC000037606762 569798997 /nfs/dbraw/zinc/79/89/97/569798997.db2.gz PVVXLEWWTBOFTB-HHHXNRCGSA-N 0 0 488.584 4.461 10 0 JIAERN CCN(CCN1C(=O)[C@H](C)S[C@H]1c1cccc(C)c1)S(=O)(=O)c1cccc2cccnc21 ZINC000230013410 570043577 /nfs/dbraw/zinc/04/35/77/570043577.db2.gz KLVKSPMRYMOUNS-UUOWRZLLSA-N 0 0 469.632 4.217 10 0 JIAERN O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccco1 ZINC000002967842 194185353 /nfs/dbraw/zinc/18/53/53/194185353.db2.gz QWVBHSAFHQOAIX-HXUWFJFHSA-N 0 0 462.506 4.017 10 0 JIAERN C[C@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)N1CCc2ccccc21 ZINC000003433955 194323438 /nfs/dbraw/zinc/32/34/38/194323438.db2.gz DQZMSWMAZUYHPZ-KRWDZBQOSA-N 0 0 467.554 4.103 10 0 JIAERN Cc1ccc(C(=O)Nc2cnc(N3CCC([N@@H+](C)CCCOC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000096399422 130077160 /nfs/dbraw/zinc/07/71/60/130077160.db2.gz VOMDNDYILRXQKW-UHFFFAOYSA-N 0 0 468.598 4.056 10 0 JIAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2c2ccc(F)cc2c1=O ZINC000033255118 519490205 /nfs/dbraw/zinc/49/02/05/519490205.db2.gz XTWDYSRWEYMIHI-UHFFFAOYSA-N 0 0 459.934 4.224 10 0 JIAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccc(F)cc3)n2c2cc(Cl)ccc2c1=O ZINC000033255128 519491399 /nfs/dbraw/zinc/49/13/99/519491399.db2.gz MBZADJRIEQVWHY-UHFFFAOYSA-N 0 0 459.934 4.224 10 0 JIAERN CC(C)Cn1cc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000012456967 519499851 /nfs/dbraw/zinc/49/98/51/519499851.db2.gz YXPHJVCXOWTOGE-SANMLTNESA-N 0 0 486.616 4.435 10 0 JIAERN CCCn1c2nnc(SCC(=O)c3ccc(C)cc3)n2c2cc(C(=O)NCC(C)C)ccc2c1=O ZINC000033256653 521641884 /nfs/dbraw/zinc/64/18/84/521641884.db2.gz VSIZXCMLXNUPQM-UHFFFAOYSA-N 0 0 491.617 4.123 10 0 JIAERN COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cccnc3)cnc2n1CCc1ccccc1 ZINC000014746771 521766958 /nfs/dbraw/zinc/76/69/58/521766958.db2.gz XNRRFFXRMBDLEJ-NRFANRHFSA-N 0 0 499.571 4.048 10 0 JIAERN COCCn1c2ncc(NCc3ccc(C)cc3)cc2c(NC(=O)CC(C)C)c1C(=O)OC ZINC000014744440 522077413 /nfs/dbraw/zinc/07/74/13/522077413.db2.gz XTFDDBBTCWELPI-UHFFFAOYSA-N 0 0 452.555 4.374 10 0 JIAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccccc4Cl)sc(=S)n3c2c1 ZINC000033251412 522177931 /nfs/dbraw/zinc/17/79/31/522177931.db2.gz ILVDBWGARNPQLT-UHFFFAOYSA-N 0 0 459.936 4.354 10 0 JIAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4cccc(Cl)c4)sc(=S)n3c2c1 ZINC000033251402 522179904 /nfs/dbraw/zinc/17/99/04/522179904.db2.gz JGQVRSPHJIXCDA-UHFFFAOYSA-N 0 0 459.936 4.354 10 0 JIAERN CCn1c(CCc2cccc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)c2)nc2ccccc21 ZINC000033275372 523182934 /nfs/dbraw/zinc/18/29/34/523182934.db2.gz APRZDXJGMJEXEF-UHFFFAOYSA-N 0 0 476.558 4.087 10 0 JIAERN COc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)c5ccc(F)cc5)CC4)n23)cc1 ZINC000034707177 523267537 /nfs/dbraw/zinc/26/75/37/523267537.db2.gz JVBSYALOJLFMGH-UHFFFAOYSA-N 0 0 482.519 4.055 10 0 JIAERN COc1ccc(C(=O)N(Cc2c(-c3ccc(F)cc3)noc2N2CCN(C)CC2)C(C)C)cc1 ZINC000036312124 523612367 /nfs/dbraw/zinc/61/23/67/523612367.db2.gz HBOUTXIBYYTTII-UHFFFAOYSA-N 0 0 466.557 4.292 10 0 JIAERN Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2=O)c1 ZINC000022630869 524385576 /nfs/dbraw/zinc/38/55/76/524385576.db2.gz DSBFQQOVSQLGNV-CMDGGOBGSA-N 0 0 458.558 4.193 10 0 JIAERN Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)cc1 ZINC000008601045 525028729 /nfs/dbraw/zinc/02/87/29/525028729.db2.gz FDYWPCUFMPYGMJ-UHFFFAOYSA-N 0 0 495.645 4.114 10 0 JIAERN COc1cccc(C[C@@H](C2CCN(C(=O)CCc3ccco3)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000014962866 526070441 /nfs/dbraw/zinc/07/04/41/526070441.db2.gz FEHCSHJQZGPEFI-SANMLTNESA-N 0 0 475.589 4.238 10 0 JIAERN COc1cccc(OC)c1C(=O)N1CCC([C@H](Cc2ccc(F)cc2F)N(C)C(=O)C2CC2)CC1 ZINC000014881056 526215125 /nfs/dbraw/zinc/21/51/25/526215125.db2.gz HUMCOPOSQFVIJZ-QFIPXVFZSA-N 0 0 486.559 4.314 10 0 JIAERN O=C(COc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1cccs1)CC2)N1CCSCC1 ZINC000037602739 526971233 /nfs/dbraw/zinc/97/12/33/526971233.db2.gz JVQFYKDGBRXPGA-RUZDIDTESA-N 0 0 478.639 4.490 10 0 JIAERN O=C(Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)NC2CC2)c1)c1cccs1 ZINC000036217991 527372126 /nfs/dbraw/zinc/37/21/26/527372126.db2.gz JAIWDYXBZRKPEW-YADHBBJMSA-N 0 0 479.533 4.480 10 0 JIAERN FC(F)(F)c1ccc(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c(Cl)c1 ZINC000020479311 527683853 /nfs/dbraw/zinc/68/38/53/527683853.db2.gz JAGXKGBGYKWJQB-UHFFFAOYSA-N 0 0 458.937 4.285 10 0 JIAERN COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CCC(=O)NCCN2CCOCC2)c1 ZINC000095597892 537068991 /nfs/dbraw/zinc/06/89/91/537068991.db2.gz BYCGGYMDOVZZMH-UHFFFAOYSA-N 0 0 484.600 4.058 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)N[C@H](C)c4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831420 555533691 /nfs/dbraw/zinc/53/36/91/555533691.db2.gz JGRCCDBECFNLKS-HXUWFJFHSA-N 0 0 465.557 4.211 10 0 JIAERN Cc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)cc1C ZINC000009831599 555534329 /nfs/dbraw/zinc/53/43/29/555534329.db2.gz FMVIYTUYMIDWFF-UHFFFAOYSA-N 0 0 461.566 4.047 10 0 JIAERN CN(CCOc1cccc(C=C2SC(=O)NC2=O)c1)c1ccc(OCc2ccccc2)cn1 ZINC000022051413 555866313 /nfs/dbraw/zinc/86/63/13/555866313.db2.gz QQHXAPZOYSKUDZ-JCMHNJIXSA-N 0 0 461.543 4.500 10 0 in-vitro JIAERN Cc1c(C2=CCN(S(=O)(=O)c3cn(C)cn3)CC2)c2ccccc2n1Cc1ccc(F)cc1 ZINC000015862938 556036479 /nfs/dbraw/zinc/03/64/79/556036479.db2.gz GOCSPFGFOVAEEV-UHFFFAOYSA-N 0 0 464.566 4.349 10 0 JIAERN O=C(Nc1ccc(N2CCCN(C(=O)c3ccccc3Cl)CC2)nc1)c1cccc(F)c1 ZINC000034680791 569643121 /nfs/dbraw/zinc/64/31/21/569643121.db2.gz VZPIAIBBNKJDGK-UHFFFAOYSA-N 0 0 452.917 4.479 10 0 JIAERN Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(C(=O)/C=C/c2ccccc2)C1 ZINC000034900546 569670008 /nfs/dbraw/zinc/67/00/08/569670008.db2.gz GTYOXCKCBAKWAG-ARNZABHGSA-N 0 0 473.617 4.104 10 0 JIAERN COCCN(CC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1ccccc1)C(=O)c1cccs1 ZINC000035947742 569734778 /nfs/dbraw/zinc/73/47/78/569734778.db2.gz WXHJMXGTRGJCCO-HSZRJFAPSA-N 0 0 477.586 4.223 10 0 JIAERN O=C(CCN(C[C@H]1CCCO1)C(=O)c1cc(-c2cccc(Cl)c2)on1)NCc1ccc(F)cc1 ZINC000036002542 569746249 /nfs/dbraw/zinc/74/62/49/569746249.db2.gz XJTBBHDJJSYPPX-OAQYLSRUSA-N 0 0 485.943 4.462 10 0 JIAERN Cc1ccc(N2C(=O)[C@@H]3C=C[C@H]4C(=O)N(c5ccc(C)c(C)c5)C(=O)[C@H]5C=C[C@H](C2=O)C3C45)cc1C ZINC000036019169 569749784 /nfs/dbraw/zinc/74/97/84/569749784.db2.gz FJGBXHBDZDMJJD-ICFBRBJFSA-N 0 0 480.564 4.204 10 0 JIAERN COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2[C@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043185 569754631 /nfs/dbraw/zinc/75/46/31/569754631.db2.gz WFAAVMJOLCKLMM-BXKMTCNYSA-N 0 0 455.599 4.298 10 0 JIAERN C[C@H](NC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)c1ccccc1 ZINC000037512177 569792049 /nfs/dbraw/zinc/79/20/49/569792049.db2.gz QDMUOQTYBPMHJT-IBGZPJMESA-N 0 0 490.531 4.470 10 0 JIAERN COc1cc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)ccc1OCc1ccc(C)cc1 ZINC000040004566 569813510 /nfs/dbraw/zinc/81/35/10/569813510.db2.gz KICGFVCMBUQACL-HAHDFKILSA-N 0 0 455.539 4.262 10 0 JIAERN CCCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC2CC2)c1 ZINC000040406797 569827824 /nfs/dbraw/zinc/82/78/24/569827824.db2.gz WBMMTGWWMICUBJ-FCHUYYIVSA-N 0 0 455.942 4.419 10 0 JIAERN COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccccc5)cc4)c(=O)n3n2)cc(OC)c1OC ZINC000048513381 569846068 /nfs/dbraw/zinc/84/60/68/569846068.db2.gz AGPSZHJINDPMLX-XKZIYDEJSA-N 0 0 471.538 4.059 10 0 JIAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc(-c3ccc(F)cc3)nc2N2CCCC[C@H]2C)C1 ZINC000245328323 570065747 /nfs/dbraw/zinc/06/57/47/570065747.db2.gz NCULHELLHGQSEO-IEBWSBKVSA-N 0 0 454.546 4.077 10 0 JIAERN Cc1ccc(Cn2c3nnc(SCC(=O)N4CCc5ccccc5C4)n3c3ccccc3c2=O)cc1 ZINC000003492184 194333107 /nfs/dbraw/zinc/33/31/07/194333107.db2.gz LPCJBOHFBARRCF-UHFFFAOYSA-N 0 0 495.608 4.078 10 0 JIAERN CCOc1ccc(N(CC)S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000004759554 194395318 /nfs/dbraw/zinc/39/53/18/194395318.db2.gz NFAMXFBFXLXUGK-CQSZACIVSA-N 0 0 481.412 4.361 10 0 JIAERN CC(C)CCn1c2nnc(COC(=O)CCC(=O)c3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000009951545 195033870 /nfs/dbraw/zinc/03/38/70/195033870.db2.gz JHNKIRVANFKPJS-UHFFFAOYSA-N 0 0 480.952 4.450 10 0 JIAERN CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000009954478 195035628 /nfs/dbraw/zinc/03/56/28/195035628.db2.gz AABJBIOAPUWQJV-UHFFFAOYSA-N 0 0 477.512 4.286 10 0 JIAERN CC(C)Cn1c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)n2c2ccccc2c1=O ZINC000009968914 195041990 /nfs/dbraw/zinc/04/19/90/195041990.db2.gz VDEXIAOGKJFILJ-UHFFFAOYSA-N 0 0 471.605 4.114 10 0 JIAERN CC(C)CN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 ZINC000016653439 519709880 /nfs/dbraw/zinc/70/98/80/519709880.db2.gz KGDZTQUXCUKFHT-UHFFFAOYSA-N 0 0 458.555 4.294 10 0 JIAERN CCCNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCCc1ccccc1 ZINC000014743862 520186804 /nfs/dbraw/zinc/18/68/04/520186804.db2.gz NDDNOMPDQATRIT-LJQANCHMSA-N 0 0 464.566 4.253 10 0 JIAERN COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC[C@@H]3OCCc4ccccc43)c21 ZINC000012219051 522137760 /nfs/dbraw/zinc/13/77/60/522137760.db2.gz IZCLLGMIQTZVCY-VWLOTQADSA-N 0 0 490.604 4.245 10 0 JIAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)Cn4nc(C)cc4C)c(C)o3)cc2)s1 ZINC000012331545 522966868 /nfs/dbraw/zinc/96/68/68/522966868.db2.gz XUXWHVRRGUWQQZ-UHFFFAOYSA-N 0 0 493.589 4.240 10 0 JIAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1CCCc1ccccc1 ZINC000014995637 523764054 /nfs/dbraw/zinc/76/40/54/523764054.db2.gz HUBMSCFRBHBDEZ-KNQAVFIVSA-N 0 0 453.970 4.108 10 0 JIAERN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2cnn3cccnc23)CC1 ZINC000014986541 523951145 /nfs/dbraw/zinc/95/11/45/523951145.db2.gz SIFVBEWXNQCFFL-JOCHJYFZSA-N 0 0 491.592 4.166 10 0 JIAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCc3cccc(Cl)c3)nnc1n(C)c2=O ZINC000033256751 524000267 /nfs/dbraw/zinc/00/02/67/524000267.db2.gz WNGZNUQIOZAYPT-ZDUSSCGKSA-N 0 0 455.971 4.055 10 0 JIAERN COc1ccccc1CNC(=O)c1ccc2c(=O)[nH]c3c(-c4ccc(Cl)cc4)nnn3c2c1 ZINC000021867289 524483371 /nfs/dbraw/zinc/48/33/71/524483371.db2.gz YIAKACKUUDNBEB-UHFFFAOYSA-N 0 0 459.893 4.242 10 0 JIAERN Cc1ccccc1C(=O)Nc1cnc(N2CCC(CC[NH+]3CCCCC3)CC2)c(C(=O)[O-])c1 ZINC000064978909 525066700 /nfs/dbraw/zinc/06/67/00/525066700.db2.gz XWMOMSYGOHIBJQ-UHFFFAOYSA-N 0 0 450.583 4.433 10 0 JIAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)c(C)c1 ZINC000033254979 525086735 /nfs/dbraw/zinc/08/67/35/525086735.db2.gz SIYNMYGGULDMKJ-UHFFFAOYSA-N 0 0 479.606 4.207 10 0 JIAERN Cc1ccccc1OC[C@H](O)CN(Cc1ccco1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156859 525312860 /nfs/dbraw/zinc/31/28/60/525312860.db2.gz AGLXCUQUWHMQOR-GOSISDBHSA-N 0 0 479.602 4.207 10 0 JIAERN Cc1cc(OCC(=O)NCCCNC(=O)COc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl ZINC000012403382 525360426 /nfs/dbraw/zinc/36/04/26/525360426.db2.gz XDIBZWMTBXQZOS-UHFFFAOYSA-N 0 0 467.393 4.307 10 0 JIAERN COc1cccc(C[C@H](C2CCN(C(=O)c3ccsc3)CC2)N(C)C(=O)CCSC)c1 ZINC000014881976 526076881 /nfs/dbraw/zinc/07/68/81/526076881.db2.gz PJIPLRNCTHCITF-JOCHJYFZSA-N 0 0 460.665 4.432 10 0 JIAERN COc1cccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4Cl)c4cc(C)ccc4n3n2)c1 ZINC000033274315 526206324 /nfs/dbraw/zinc/20/63/24/526206324.db2.gz TWEYXYOFYGMBML-UHFFFAOYSA-N 0 0 473.920 4.315 10 0 JIAERN Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000003085862 526238386 /nfs/dbraw/zinc/23/83/86/526238386.db2.gz STFGZKPTDJEQAZ-UHFFFAOYSA-N 0 0 468.531 4.234 10 0 JIAERN O=C(C1CCN(c2nccnc2Oc2ccccc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000021656340 526307642 /nfs/dbraw/zinc/30/76/42/526307642.db2.gz NZHYCEIHFGUMJP-UHFFFAOYSA-N 0 0 477.996 4.488 10 0 JIAERN O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCC[C@H](c1ccco1)c1ccccc1 ZINC000014973993 526563497 /nfs/dbraw/zinc/56/34/97/526563497.db2.gz IOAXMRQDSITPPD-DWACAAAGSA-N 0 0 474.557 4.318 10 0 JIAERN CC(C)OCCC[N@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000096399423 535325113 /nfs/dbraw/zinc/32/51/13/535325113.db2.gz SJXDFHSLGQOMKM-UHFFFAOYSA-N 0 0 489.016 4.401 10 0 JIAERN COc1cc(OC)c(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc1OC ZINC000009252083 555026850 /nfs/dbraw/zinc/02/68/50/555026850.db2.gz YVBBJCSYJKDHRI-UHFFFAOYSA-N 0 0 456.502 4.094 10 0 JIAERN O=C(COc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 ZINC000009499520 555284254 /nfs/dbraw/zinc/28/42/54/555284254.db2.gz GKEHIBAQMVPQFM-MSFWWKAZSA-N 0 0 485.492 4.296 10 0 JIAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCc4ccccc4Cl)n3c3ccccc3c2=O)cc1 ZINC000009831283 555533140 /nfs/dbraw/zinc/53/31/40/555533140.db2.gz NMQRQAGCLNNESE-UHFFFAOYSA-N 0 0 485.975 4.303 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCc1ccc(Cl)cc1 ZINC000009831351 555533471 /nfs/dbraw/zinc/53/34/71/555533471.db2.gz MRAZNOGYJHVHAX-UHFFFAOYSA-N 0 0 485.975 4.189 10 0 JIAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NC1CCCCC1 ZINC000009831502 555534096 /nfs/dbraw/zinc/53/40/96/555534096.db2.gz AUSPQBOKGAZLQA-UHFFFAOYSA-N 0 0 463.969 4.127 10 0 JIAERN COc1cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731491 555603703 /nfs/dbraw/zinc/60/37/03/555603703.db2.gz YUUPONKCLJGIMJ-XMMPIXPASA-N 0 0 487.556 4.288 10 0 JIAERN CSc1ccc2c(c1)CCN(C(=O)c1ccc(-n3cc(NC(=O)c4cccnc4)cn3)cc1)C2 ZINC000020601680 555842254 /nfs/dbraw/zinc/84/22/54/555842254.db2.gz BSDTUQYFPFPWGR-UHFFFAOYSA-N 0 0 469.570 4.440 10 0 JIAERN CN(Cc1cccc2ncccc12)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O ZINC000012149622 555921568 /nfs/dbraw/zinc/92/15/68/555921568.db2.gz YTSFZDSDBGRNQY-UHFFFAOYSA-N 0 0 472.589 4.456 10 0 JIAERN COc1c(C)cc(C(=O)N2CCc3c(sc4[nH]c(=O)n(C5CCCCC5)c(=O)c34)C2)cc1C ZINC000023332228 556043012 /nfs/dbraw/zinc/04/30/12/556043012.db2.gz SSWIXCDSFDDRMM-UHFFFAOYSA-N 0 0 467.591 4.080 10 0 JIAERN CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cccc(-c3ccccc3F)c1)C2 ZINC000011972143 562958061 /nfs/dbraw/zinc/95/80/61/562958061.db2.gz SAMANPIVQARYKN-UHFFFAOYSA-N 0 0 481.593 4.224 10 0 JIAERN Cn1c2c(cnn2-c2ccc(F)cc2F)c(Nc2cc(C(=O)NC3CC3)ccc2Cl)cc1=O ZINC000043018624 563164776 /nfs/dbraw/zinc/16/47/76/563164776.db2.gz GMAPGSSLWYRDFG-UHFFFAOYSA-N 0 0 469.879 4.292 10 0 JIAERN O=C(Cc1cccs1)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)c(F)c3)c2C1 ZINC000034760064 569657558 /nfs/dbraw/zinc/65/75/58/569657558.db2.gz RZNXCYVAXIMWKC-UHFFFAOYSA-N 0 0 456.518 4.336 10 0 JIAERN COc1ccc2c(c1)N1CCN(c3ccccc3OC)C[C@@H]1[C@H](C(=O)NCc1cccc(F)c1)C2 ZINC000035872092 569719208 /nfs/dbraw/zinc/71/92/08/569719208.db2.gz AFIWTPPCRAVVHJ-ZEQKJWHPSA-N 0 0 475.564 4.027 10 0 JIAERN COc1cccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NC[C@H]3CCCO3)c2)c1 ZINC000037600886 569796970 /nfs/dbraw/zinc/79/69/70/569796970.db2.gz NZJBKVSWZSQVNK-AREMUKBSSA-N 0 0 458.558 4.380 10 0 JIAERN