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(F)c1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br ZINC000003821131 194361975 /nfs/dbraw/zinc/36/19/75/194361975.db2.gz BGJMKHPWCFXMOW-UHFFFAOYSA-N 0 3 450.377 5.193 10 0 in-man JKAEHN COc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876332 195236116 /nfs/dbraw/zinc/23/61/16/195236116.db2.gz RJVKGWOEIHRRFN-OAHLLOKOSA-N 0 3 475.210 5.612 10 0 JKAEHN Cc1cc(Br)ccc1-c1ccc(CNCCCSc2nnnn2-c2ccccc2)o1 ZINC000020875985 195236177 /nfs/dbraw/zinc/23/61/77/195236177.db2.gz WGGNWEKCTLCIKV-UHFFFAOYSA-N 0 3 484.423 5.265 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccccc1OC ZINC000020929909 195251119 /nfs/dbraw/zinc/25/11/19/195251119.db2.gz GPEDUUJPJZOFEL-UHFFFAOYSA-N 0 3 457.206 5.341 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)cc1Cl ZINC000020929944 195251232 /nfs/dbraw/zinc/25/12/32/195251232.db2.gz UCOMEASBFKMTHV-UHFFFAOYSA-N 0 3 496.070 6.640 10 0 JKAEHN CC(C)N1CCN(CCN2CCC(n3cc(-c4ccc(F)cc4)c4cc(F)ccc43)CC2)C1=O ZINC000059051518 195387116 /nfs/dbraw/zinc/38/71/16/195387116.db2.gz DGRDQUUKLSYOQA-UHFFFAOYSA-N 0 3 466.576 5.369 10 0 JKAEHN Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(Cl)n2C1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000059051504 195387160 /nfs/dbraw/zinc/38/71/60/195387160.db2.gz JMRNYWZQKSANQL-UHFFFAOYSA-N 0 3 497.058 6.192 10 0 JKAEHN O=C(c1ccc(CN2CCCCC2)cc1C1CCC1)c1ccc(CN2CCCCC2)cc1C1CCC1 ZINC000095933773 129940509 /nfs/dbraw/zinc/94/05/09/129940509.db2.gz HXRLWNPGQXOGRN-UHFFFAOYSA-N 0 3 484.728 7.424 10 0 JKAEHN CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 ZINC000014748339 519719462 /nfs/dbraw/zinc/71/94/62/519719462.db2.gz PHFOMWWACSVJSS-UHFFFAOYSA-N 0 3 494.639 5.108 10 0 JKAEHN CC(C)c1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4c3)CC2)cc1 ZINC000014991263 519835790 /nfs/dbraw/zinc/83/57/90/519835790.db2.gz FOWJUGDWFRTKBU-SZPZYZBQSA-N 0 3 490.644 5.289 10 0 JKAEHN CCCc1cc(CN(C)C2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)[nH]n1 ZINC000012246092 521363551 /nfs/dbraw/zinc/36/35/51/521363551.db2.gz NVRBVEAMWCZPFY-UHFFFAOYSA-N 0 3 480.056 5.298 10 0 JKAEHN CCCc1cc(CN(C)C2CCN(c3ccc(NC(=O)Cc4cccc(Cl)c4)cc3)CC2)n[nH]1 ZINC000012246092 521363557 /nfs/dbraw/zinc/36/35/57/521363557.db2.gz NVRBVEAMWCZPFY-UHFFFAOYSA-N 0 3 480.056 5.298 10 0 JKAEHN COc1cc(/C=C/CN2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)ccc1O ZINC000014990540 521939509 /nfs/dbraw/zinc/93/95/09/521939509.db2.gz PHBOMFWCYYKCOR-GQCTYLIASA-N 0 3 492.623 6.121 10 0 JKAEHN CN(Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1 ZINC000014985197 523189095 /nfs/dbraw/zinc/18/90/95/523189095.db2.gz PMHQQHIVEYGCTL-VWLOTQADSA-N 0 3 464.631 5.082 10 0 JKAEHN COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cccc(-c4ccccc4C)c2)CC3)cc1 ZINC000014746457 523945415 /nfs/dbraw/zinc/94/54/15/523945415.db2.gz PRABWXCSKLYVBD-UHFFFAOYSA-N 0 3 497.639 5.142 10 0 JKAEHN CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 ZINC000012217187 523955736 /nfs/dbraw/zinc/95/57/36/523955736.db2.gz YMBVZSHSZICROJ-SANMLTNESA-N 0 3 488.632 5.426 10 0 JKAEHN Cc1ccccc1Cn1c(CN2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc2ccccc21 ZINC000046055824 525209295 /nfs/dbraw/zinc/20/92/95/525209295.db2.gz BGYGCSAROMUKRD-SANMLTNESA-N 0 3 493.695 6.348 10 0 JKAEHN O[C@H](CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000020476841 526276425 /nfs/dbraw/zinc/27/64/25/526276425.db2.gz DUKLYTLLJYRJLI-OAQYLSRUSA-N 0 3 491.223 5.614 10 0 JKAEHN O[C@@H](CNCc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000020476839 527653538 /nfs/dbraw/zinc/65/35/38/527653538.db2.gz DUKLYTLLJYRJLI-NRFANRHFSA-N 0 3 491.223 5.614 10 0 JKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2Cl)cc1 ZINC000013721045 555596578 /nfs/dbraw/zinc/59/65/78/555596578.db2.gz KWYSQUHUGMYRPQ-UHFFFAOYSA-N 0 3 465.218 6.667 10 0 JKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000013721054 555596627 /nfs/dbraw/zinc/59/66/27/555596627.db2.gz RUTYAPMNDRKOAI-UHFFFAOYSA-N 0 3 499.663 7.321 10 0 JKAEHN Clc1ccc(COc2ccc(Cl)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013722967 555598475 /nfs/dbraw/zinc/59/84/75/555598475.db2.gz GTGCUZQLBONBGO-UHFFFAOYSA-N 0 3 455.212 7.212 10 0 JKAEHN Cc1ccc(COc2c(Cl)cc(Cl)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013723222 555598804 /nfs/dbraw/zinc/59/88/04/555598804.db2.gz BSDVYKNFGXXHKT-UHFFFAOYSA-N 0 3 469.239 7.520 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(OC)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730097 555603162 /nfs/dbraw/zinc/60/31/62/555603162.db2.gz HZMHIFUJJGZIFC-UHFFFAOYSA-N 0 3 460.401 6.312 10 0 JKAEHN COc1ccc(CCNCc2cc(Br)cc(OC)c2OCc2ccccc2)cc1 ZINC000010475196 555718840 /nfs/dbraw/zinc/71/88/40/555718840.db2.gz UPGBTZPFOCAJCQ-UHFFFAOYSA-N 0 3 456.380 5.378 10 0 JKAEHN Brc1cc(CNC[C@H]2CCCO2)cc(Br)c1OCc1ccccc1 ZINC000010474493 555718929 /nfs/dbraw/zinc/71/89/29/555718929.db2.gz IKUNMEWJMVGRRY-MRXNPFEDSA-N 0 3 455.190 5.059 10 0 JKAEHN CC(C)CN1C[C@@H](NCc2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NCCc1ccccc1F ZINC000032581973 556447080 /nfs/dbraw/zinc/44/70/80/556447080.db2.gz RAQWNJNOAFGKKF-SVEHJYQDSA-N 0 3 489.635 5.165 10 0 JKAEHN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cc6ccccc6[nH]5)CC4)ccc3o2)cc1 ZINC000012278690 562959424 /nfs/dbraw/zinc/95/94/24/562959424.db2.gz KFKNPXOZSMLDPB-UHFFFAOYSA-N 0 3 495.579 5.659 10 0 JKAEHN O=C(c1c2ccc(O)cc2sc1-c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1 ZINC000013451366 562964757 /nfs/dbraw/zinc/96/47/57/562964757.db2.gz JLERVPBPJHKRBJ-UHFFFAOYSA-N 0 3 459.567 5.685 10 0 in-vivo JKAEHN O[C@H](CCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026177015 563023521 /nfs/dbraw/zinc/02/35/21/563023521.db2.gz HVWWOIDJLSKQLV-WYMJOSIYSA-N 0 3 452.520 5.927 10 0 JKAEHN O=C(NCCN1CCCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1Cl)S2 ZINC000034744243 563114871 /nfs/dbraw/zinc/11/48/71/563114871.db2.gz RDSVSQIQTVEKQT-JWGURIENSA-N 0 3 456.011 5.031 10 0 JKAEHN O=C(Nc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc1)c1ccccc1F ZINC000034681718 569643504 /nfs/dbraw/zinc/64/35/04/569643504.db2.gz LLWVWOQDJFIIJK-UHFFFAOYSA-N 0 3 472.486 5.204 10 0 JKAEHN CN(C)CCN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2F)n2nc(-c3ccccc3)cc2n1 ZINC000034832775 569664595 /nfs/dbraw/zinc/66/45/95/569664595.db2.gz ZEQXFJBWTMBPBH-UHFFFAOYSA-N 0 3 493.586 5.406 10 0 JKAEHN CC(=O)Nc1cc(C(=O)NCCCN2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1 ZINC000002923134 194170370 /nfs/dbraw/zinc/17/03/70/194170370.db2.gz DBROTJYFRRIPGP-UHFFFAOYSA-N 0 3 473.642 5.283 10 0 JKAEHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873883 195235377 /nfs/dbraw/zinc/23/53/77/195235377.db2.gz WOGBXHSANGGISE-JOCHJYFZSA-N 0 3 456.380 5.168 10 0 JKAEHN CCOc1cc(CNCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874792 195235718 /nfs/dbraw/zinc/23/57/18/195235718.db2.gz DODGLDWLEFCZLY-UHFFFAOYSA-N 0 3 470.407 6.034 10 0 JKAEHN Cc1ccc(COc2ccc(Cl)cc2CNCCCSc2nnnn2-c2ccccc2)cc1 ZINC000020875207 195235967 /nfs/dbraw/zinc/23/59/67/195235967.db2.gz BWXFXVIUUPRGBV-UHFFFAOYSA-N 0 3 480.037 5.475 10 0 JKAEHN COc1ccc(CCNCc2cccc(OC)c2OCc2ccc(F)cc2Cl)cc1OC ZINC000020876203 195236040 /nfs/dbraw/zinc/23/60/40/195236040.db2.gz MZDMNVQHVIHDAR-UHFFFAOYSA-N 0 3 459.945 5.416 10 0 JKAEHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875061 195236064 /nfs/dbraw/zinc/23/60/64/195236064.db2.gz UZTBSRBODWKNTC-UHFFFAOYSA-N 0 3 496.036 5.094 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CN[C@@H](C)CCc1ccccc1 ZINC000020929962 195251125 /nfs/dbraw/zinc/25/11/25/195251125.db2.gz RAXWFJHFRPRTPH-HNNXBMFYSA-N 0 3 455.234 6.111 10 0 JKAEHN CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 ZINC000014750585 519653072 /nfs/dbraw/zinc/65/30/72/519653072.db2.gz XUWJLHFZLRFCSW-UHFFFAOYSA-N 0 3 486.616 5.187 10 0 JKAEHN CC(C)[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036305022 519823228 /nfs/dbraw/zinc/82/32/28/519823228.db2.gz LUTKLDWZCRQZSO-XUZZJYLKSA-N 0 3 484.040 5.531 10 0 JKAEHN CCOc1ccccc1CN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000014957535 521481504 /nfs/dbraw/zinc/48/15/04/521481504.db2.gz WLHWVCFXNAWMDG-LJAQVGFWSA-N 0 3 483.656 5.608 10 0 JKAEHN CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 ZINC000012217188 523956984 /nfs/dbraw/zinc/95/69/84/523956984.db2.gz YMBVZSHSZICROJ-AREMUKBSSA-N 0 3 488.632 5.426 10 0 JKAEHN Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)c1 ZINC000012247039 524102027 /nfs/dbraw/zinc/10/20/27/524102027.db2.gz BNUUXVQXYOOTDG-UHFFFAOYSA-N 0 3 497.639 5.243 10 0 JKAEHN Cc1ccc(CNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(C)c3)CC2)o1 ZINC000046055902 524496422 /nfs/dbraw/zinc/49/64/22/524496422.db2.gz ALULCVVAZZKJQC-UHFFFAOYSA-N 0 3 455.602 5.428 10 0 JKAEHN COc1ccc(OC)c(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 ZINC000020450371 524828454 /nfs/dbraw/zinc/82/84/54/524828454.db2.gz KLVCDZGASYFDFL-HSZRJFAPSA-N 0 3 480.612 5.911 10 0 JKAEHN O=C(C1CCCCC1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000014998035 526298637 /nfs/dbraw/zinc/29/86/37/526298637.db2.gz PBPVEWWBRQDUFA-UHFFFAOYSA-N 0 3 474.689 6.091 10 0 JKAEHN COc1ccccc1CCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013719442 555595417 /nfs/dbraw/zinc/59/54/17/555595417.db2.gz DIEBVXPIQFCCKV-UHFFFAOYSA-N 0 3 465.185 5.813 10 0 JKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013722799 555598174 /nfs/dbraw/zinc/59/81/74/555598174.db2.gz UMJOQOIEDSWVSO-UHFFFAOYSA-N 0 3 485.238 7.220 10 0 JKAEHN Fc1ccccc1COc1ccc(Br)cc1CNCCc1ccc(Cl)cc1Cl ZINC000013722920 555598530 /nfs/dbraw/zinc/59/85/30/555598530.db2.gz IPBKRQPYOKKWFC-UHFFFAOYSA-N 0 3 483.208 6.806 10 0 JKAEHN C[C@@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013725617 555600347 /nfs/dbraw/zinc/60/03/47/555600347.db2.gz UHVWQZUVWDVUMT-SFHVURJKSA-N 0 3 458.827 6.792 10 0 JKAEHN C[C@@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725665 555600353 /nfs/dbraw/zinc/60/03/53/555600353.db2.gz CPKQBYAWXYDERA-KRWDZBQOSA-N 0 3 493.272 7.446 10 0 JKAEHN Clc1ccc(COc2ccc(Br)cc2CNCCCn2ccnc2)c(Cl)c1 ZINC000010314025 555679139 /nfs/dbraw/zinc/67/91/39/555679139.db2.gz BMIKWNVLEOKGCD-UHFFFAOYSA-N 0 3 469.210 5.711 10 0 JKAEHN C[C@@H](NCc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000010473927 555718503 /nfs/dbraw/zinc/71/85/03/555718503.db2.gz ANNOKBFRRVINMH-MRXNPFEDSA-N 0 3 475.224 6.641 10 0 JKAEHN C[C@H](NCc1cc(Br)c(OCc2ccccc2)c(Br)c1)c1ccccc1 ZINC000010473921 555718537 /nfs/dbraw/zinc/71/85/37/555718537.db2.gz ANNOKBFRRVINMH-INIZCTEOSA-N 0 3 475.224 6.641 10 0 JKAEHN O=C(NCc1ccccn1)c1cc2cc(C3(O)CCN(Cc4cc5ccccc5s4)CC3)ccc2o1 ZINC000015067641 555867959 /nfs/dbraw/zinc/86/79/59/555867959.db2.gz ZGCQEDDYJYBNON-UHFFFAOYSA-N 0 3 497.620 5.456 10 0 JKAEHN O=C(c1ccco1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 ZINC000012167740 555933710 /nfs/dbraw/zinc/93/37/10/555933710.db2.gz ZNVOMXSHGNBDRG-UHFFFAOYSA-N 0 3 458.602 5.418 10 0 JKAEHN O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1ccnc3ccccc13)CC2 ZINC000012212517 555943631 /nfs/dbraw/zinc/94/36/31/555943631.db2.gz DIXNQKNYPJSXCN-SANMLTNESA-N 0 3 453.630 5.465 10 0 JKAEHN O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1 ZINC000013731240 562985246 /nfs/dbraw/zinc/98/52/46/562985246.db2.gz PNJBDZLOVISXIH-UHFFFAOYSA-N 0 3 474.502 5.128 10 0 JKAEHN Cc1cc(-c2cc([O-])ccc2Cl)cc2nnc(Nc3ccc(CCC[NH+]4CCCC4)cc3)nc12 ZINC000028957631 563088497 /nfs/dbraw/zinc/08/84/97/563088497.db2.gz OLGSVSPNJXGSAD-UHFFFAOYSA-N 0 3 474.008 6.131 10 0 JKAEHN O[C@H](CCCN1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000029558317 563106825 /nfs/dbraw/zinc/10/68/25/563106825.db2.gz HVWWOIDJLSKQLV-FXVJXKIMSA-N 0 3 452.520 5.927 10 0 JKAEHN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(C(=O)NCCN4CCCC4)c3)nnc2c1 ZINC000035922179 563121304 /nfs/dbraw/zinc/12/13/04/563121304.db2.gz GESYPFRCHZCEHA-UHFFFAOYSA-N 0 3 480.616 5.186 10 0 JKAEHN O=C1Nc2ccc(Cl)c3c2[C@@]1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3 ZINC000003992516 194368391 /nfs/dbraw/zinc/36/83/91/194368391.db2.gz SBTRHJHOLCAPFT-AREMUKBSSA-N 0 3 455.429 6.479 10 0 in-vitro JKAEHN CCOc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874695 195235653 /nfs/dbraw/zinc/23/56/53/195235653.db2.gz BAQXOMVBAPAUBH-LJQANCHMSA-N 0 3 454.408 6.586 10 0 JKAEHN CCOc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874761 195235687 /nfs/dbraw/zinc/23/56/87/195235687.db2.gz ZCMNEBBLQMVJQH-HSZRJFAPSA-N 0 3 470.407 5.558 10 0 JKAEHN CCOc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874693 195235714 /nfs/dbraw/zinc/23/57/14/195235714.db2.gz BAQXOMVBAPAUBH-IBGZPJMESA-N 0 3 454.408 6.586 10 0 JKAEHN COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(C)cc2)cc1OC ZINC000020874578 195235725 /nfs/dbraw/zinc/23/57/25/195235725.db2.gz ZGTFTZAFJOOUNS-UHFFFAOYSA-N 0 3 470.407 5.686 10 0 JKAEHN COc1ccc(CNCc2cc(Br)c(OCc3ccc(C)cc3)c(OC)c2)cc1 ZINC000020873910 195235728 /nfs/dbraw/zinc/23/57/28/195235728.db2.gz YZUBPPUSRAGVBC-UHFFFAOYSA-N 0 3 456.380 5.644 10 0 JKAEHN COc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876330 195235989 /nfs/dbraw/zinc/23/59/89/195235989.db2.gz RJVKGWOEIHRRFN-HNNXBMFYSA-N 0 3 475.210 5.612 10 0 JKAEHN COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876334 195236102 /nfs/dbraw/zinc/23/61/02/195236102.db2.gz YZALWMRYVBYGRU-UHFFFAOYSA-N 0 3 487.246 6.695 10 0 JKAEHN Cc1ccc(COc2ccc(Cl)cc2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000020875205 195236171 /nfs/dbraw/zinc/23/61/71/195236171.db2.gz OGZNBVTZUUSIKS-UHFFFAOYSA-N 0 3 466.010 5.085 10 0 JKAEHN Clc1cc(Br)ccc1-c1ccc(CNCCSc2nnnn2-c2ccccc2)o1 ZINC000020875721 195236188 /nfs/dbraw/zinc/23/61/88/195236188.db2.gz MWAHQVFAZDQJHQ-UHFFFAOYSA-N 0 3 490.814 5.220 10 0 JKAEHN CCCOc1c(Cl)cc(CNCCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020926513 195249212 /nfs/dbraw/zinc/24/92/12/195249212.db2.gz NPQNBZGHGIIOGP-UHFFFAOYSA-N 0 3 452.411 5.030 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)cc1 ZINC000020929926 195251202 /nfs/dbraw/zinc/25/12/02/195251202.db2.gz XPVXNVCGGZGXEW-UHFFFAOYSA-N 0 3 461.625 5.986 10 0 JKAEHN CC(C)CN1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2 ZINC000012246778 519732639 /nfs/dbraw/zinc/73/26/39/519732639.db2.gz JOVUFQLXYLFXAM-NAKRPHOHSA-N 0 3 489.660 6.498 10 0 JKAEHN CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246136 520092668 /nfs/dbraw/zinc/09/26/68/520092668.db2.gz SFVZFJCINDROJT-SANMLTNESA-N 0 3 477.649 5.150 10 0 JKAEHN CCCN(Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1ccc(C)s1 ZINC000036154613 521683008 /nfs/dbraw/zinc/68/30/08/521683008.db2.gz XNUQJJDWCVXYBA-UHFFFAOYSA-N 0 3 467.581 6.624 10 0 JKAEHN CN(C)CCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1cccs1 ZINC000036124483 521753141 /nfs/dbraw/zinc/75/31/41/521753141.db2.gz VEPJGBDHRVZJCY-UHFFFAOYSA-N 0 3 470.447 5.294 10 0 JKAEHN CN(Cc1ccccc1)C(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055557 523323057 /nfs/dbraw/zinc/32/30/57/523323057.db2.gz VNNXGWYSGCTJQP-UHFFFAOYSA-N 0 3 486.059 6.214 10 0 JKAEHN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)cc1 ZINC000012278956 524440729 /nfs/dbraw/zinc/44/07/29/524440729.db2.gz IAXOYVASDOYBNV-UHFFFAOYSA-N 0 3 486.587 5.336 10 0 JKAEHN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccccc5)CC4)ccc3o2)cc1 ZINC000012456826 524628182 /nfs/dbraw/zinc/62/81/82/524628182.db2.gz RDHHCYZMJNCSKR-UHFFFAOYSA-N 0 3 456.542 5.177 10 0 JKAEHN COc1ccc(OC)c(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1 ZINC000020450373 524826399 /nfs/dbraw/zinc/82/63/99/524826399.db2.gz KLVCDZGASYFDFL-QHCPKHFHSA-N 0 3 480.612 5.911 10 0 JKAEHN Cc1ccccc1Cn1c(CN2CCC(C(=O)NCCCc3ccccc3)CC2)cc2ccccc21 ZINC000046055785 525209504 /nfs/dbraw/zinc/20/95/04/525209504.db2.gz XRBKHNIREBVFDT-UHFFFAOYSA-N 0 3 479.668 5.959 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(OC)c(OC)c2)c1OCc1ccccc1Cl ZINC000013717501 555594717 /nfs/dbraw/zinc/59/47/17/555594717.db2.gz PYBZONKQWATHEH-UHFFFAOYSA-N 0 3 455.982 5.667 10 0 JKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013718794 555595090 /nfs/dbraw/zinc/59/50/90/555595090.db2.gz JALXLVFSDFXJCS-UHFFFAOYSA-N 0 3 460.799 6.022 10 0 JKAEHN Clc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000013721135 555596850 /nfs/dbraw/zinc/59/68/50/555596850.db2.gz CFNKONKPZCSJCT-UHFFFAOYSA-N 0 3 455.212 7.212 10 0 JKAEHN COc1cc(Br)cc(CNCCc2ccc(Cl)cc2)c1OCc1ccccc1 ZINC000013721476 555597210 /nfs/dbraw/zinc/59/72/10/555597210.db2.gz ABGBGEUOMJCGEV-UHFFFAOYSA-N 0 3 460.799 6.022 10 0 JKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1Cl ZINC000013722796 555598163 /nfs/dbraw/zinc/59/81/63/555598163.db2.gz ZNSSVGFAMPDHRW-UHFFFAOYSA-N 0 3 450.793 6.567 10 0 JKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000013722901 555598185 /nfs/dbraw/zinc/59/81/85/555598185.db2.gz BSNXHWLDDHSFCT-UHFFFAOYSA-N 0 3 499.663 7.321 10 0 JKAEHN Clc1ccc(COc2ccc(Br)cc2CNCCC2=CCCCC2)c(Cl)c1 ZINC000013723609 555599079 /nfs/dbraw/zinc/59/90/79/555599079.db2.gz KXFAQKBAXWWTLE-UHFFFAOYSA-N 0 3 469.250 7.315 10 0 JKAEHN C[C@@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013725641 555600233 /nfs/dbraw/zinc/60/02/33/555600233.db2.gz UNEBODMQQRSMIA-SFHVURJKSA-N 0 3 458.827 6.792 10 0 JKAEHN C[C@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013725645 555600330 /nfs/dbraw/zinc/60/03/30/555600330.db2.gz UNEBODMQQRSMIA-GOSISDBHSA-N 0 3 458.827 6.792 10 0 JKAEHN Fc1ccccc1CCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730710 555603525 /nfs/dbraw/zinc/60/35/25/555603525.db2.gz LSMONYQBCSYSNV-UHFFFAOYSA-N 0 3 453.149 5.943 10 0 JKAEHN Cc1ccc(CNCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475387 555718908 /nfs/dbraw/zinc/71/89/08/555718908.db2.gz IFXBPJSIIXGSES-UHFFFAOYSA-N 0 3 475.224 6.389 10 0 JKAEHN COc1cc(CNCc2cc3ccc(SC)cc3nc2-c2cccs2)cc(OC)c1OC ZINC000011790391 555826048 /nfs/dbraw/zinc/82/60/48/555826048.db2.gz WXTWKMSPEZIPNX-UHFFFAOYSA-N 0 3 466.628 6.001 10 0 JKAEHN COc1cc(C)c(CN2CC[C@H]3[C@H](CCC(=O)N3CC(c3ccccc3)c3ccccc3)C2)cc1C ZINC000012156810 555928578 /nfs/dbraw/zinc/92/85/78/555928578.db2.gz MESZZDAYOALALM-OFSOJUDTSA-N 0 3 482.668 5.957 10 0 JKAEHN CC[C@H](C)C(=O)Nc1ccc2[nH]cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000023328973 556041986 /nfs/dbraw/zinc/04/19/86/556041986.db2.gz JJLWLQJCOSPWID-SFHVURJKSA-N 0 3 472.555 5.536 10 0 JKAEHN O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@@H](NC1c2ccccc2-c2ccccc21)CC3 ZINC000019742810 556365233 /nfs/dbraw/zinc/36/52/33/556365233.db2.gz USZPZDAYYOULIS-FQEVSTJZSA-N 0 3 490.632 5.313 10 0 JKAEHN Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCN(C(C)C)C2=O)CC1 ZINC000000604452 562918591 /nfs/dbraw/zinc/91/85/91/562918591.db2.gz AOVJKFZMDSJQDY-UHFFFAOYSA-N 0 3 462.613 5.539 10 0 JKAEHN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCCC4)c3)nnc2c1 ZINC000035801697 563120360 /nfs/dbraw/zinc/12/03/60/563120360.db2.gz DEUUCYCGMWGKGM-UHFFFAOYSA-N 0 3 453.590 5.835 10 0 JKAEHN Brc1cc(CNCc2cccs2)cc(Br)c1OCc1ccccc1 ZINC000059585067 569607079 /nfs/dbraw/zinc/60/70/79/569607079.db2.gz UXTPJSOPQRWPCH-UHFFFAOYSA-N 0 3 467.226 6.142 10 0 JKAEHN O[C@@H](COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000004480606 194390790 /nfs/dbraw/zinc/39/07/90/194390790.db2.gz DROWEXXNEQLJTD-OAHLLOKOSA-N 0 3 486.852 5.209 10 0 JKAEHN COc1ccc(-c2cn3c4ccc(C(=O)N5CCN(C6CCCCC6)CC5)cc4sc3n2)cc1 ZINC000009406375 194746691 /nfs/dbraw/zinc/74/66/91/194746691.db2.gz SHMKOJCWCXWYHG-UHFFFAOYSA-N 0 3 474.630 5.315 10 0 JKAEHN COc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC ZINC000020909847 195245954 /nfs/dbraw/zinc/24/59/54/195245954.db2.gz GJBXKIKBIWOYPW-XMMPIXPASA-N 0 3 466.585 5.602 10 0 JKAEHN CC(=O)Nc1ccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 ZINC000020914369 195246318 /nfs/dbraw/zinc/24/63/18/195246318.db2.gz ZWWHIGWSWWRPDT-JOCHJYFZSA-N 0 3 469.614 5.605 10 0 JKAEHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873885 195235468 /nfs/dbraw/zinc/23/54/68/195235468.db2.gz WOGBXHSANGGISE-QFIPXVFZSA-N 0 3 456.380 5.168 10 0 JKAEHN CCOc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874762 195235633 /nfs/dbraw/zinc/23/56/33/195235633.db2.gz ZCMNEBBLQMVJQH-QHCPKHFHSA-N 0 3 470.407 5.558 10 0 JKAEHN COc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876297 195236014 /nfs/dbraw/zinc/23/60/14/195236014.db2.gz UUPBQVOQGGIMMO-UHFFFAOYSA-N 0 3 481.217 6.633 10 0 JKAEHN COc1cc(CN[C@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876314 195236121 /nfs/dbraw/zinc/23/61/21/195236121.db2.gz JSOHWNHSDZTICL-OAHLLOKOSA-N 0 3 495.244 7.194 10 0 JKAEHN Cc1cc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)ccc1Br ZINC000020875862 195236137 /nfs/dbraw/zinc/23/61/37/195236137.db2.gz HZAOZUJLWDWURB-UHFFFAOYSA-N 0 3 484.423 5.265 10 0 JKAEHN CCOC[C@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036246135 520152560 /nfs/dbraw/zinc/15/25/60/520152560.db2.gz SFVZFJCINDROJT-AREMUKBSSA-N 0 3 477.649 5.150 10 0 JKAEHN CN(Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)[C@H]3CCCO3)CC2)cc1 ZINC000014985200 523188915 /nfs/dbraw/zinc/18/89/15/523188915.db2.gz PMHQQHIVEYGCTL-RUZDIDTESA-N 0 3 464.631 5.082 10 0 JKAEHN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccs5)cc4c3)CC2)cc1 ZINC000014956023 524440766 /nfs/dbraw/zinc/44/07/66/524440766.db2.gz AQDRYFINYWTCQP-UHFFFAOYSA-N 0 3 460.599 5.216 10 0 JKAEHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 ZINC000014889067 525007217 /nfs/dbraw/zinc/00/72/17/525007217.db2.gz XTWJWURTQODCBS-QHCPKHFHSA-N 0 3 464.569 5.622 10 0 JKAEHN Cc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 ZINC000014978642 525136130 /nfs/dbraw/zinc/13/61/30/525136130.db2.gz ITUIPCDCGHXSQY-UHFFFAOYSA-N 0 3 484.552 5.206 10 0 JKAEHN COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C/C=C/c3ccco3)CC2)c1 ZINC000014996855 525716466 /nfs/dbraw/zinc/71/64/66/525716466.db2.gz AHBVMOCUJJESAV-XVNBXDOJSA-N 0 3 452.558 5.700 10 0 JKAEHN Cc1ccc(C(=O)N(CCN2CCCCC2)Cc2csc(COc3ccccc3C(C)C)n2)cc1 ZINC000036116615 526071298 /nfs/dbraw/zinc/07/12/98/526071298.db2.gz AXMGCYPTCYMHOG-UHFFFAOYSA-N 0 3 491.701 6.282 10 0 JKAEHN O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1 ZINC000008616548 526288739 /nfs/dbraw/zinc/28/87/39/526288739.db2.gz DROWEXXNEQLJTD-HNNXBMFYSA-N 0 3 486.852 5.209 10 0 JKAEHN COc1cccc(CNCCc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013720948 555596587 /nfs/dbraw/zinc/59/65/87/555596587.db2.gz DCKTYRJKFQXXIC-UHFFFAOYSA-N 0 3 450.793 6.567 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013721527 555597228 /nfs/dbraw/zinc/59/72/28/555597228.db2.gz HYAWVXRBZSXLMI-UHFFFAOYSA-N 0 3 464.820 6.957 10 0 JKAEHN CC(C)OCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013721716 555597569 /nfs/dbraw/zinc/59/75/69/555597569.db2.gz LEGWXCUDQBWCPB-UHFFFAOYSA-N 0 3 461.227 6.240 10 0 JKAEHN CCOc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)cc1Cl ZINC000013723110 555598751 /nfs/dbraw/zinc/59/87/51/555598751.db2.gz OZDIQQMMLPVLCS-UHFFFAOYSA-N 0 3 482.043 6.249 10 0 JKAEHN Cc1ccc(COc2ccc(Br)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013723234 555598813 /nfs/dbraw/zinc/59/88/13/555598813.db2.gz WZCDKXURIXGFOC-UHFFFAOYSA-N 0 3 479.245 6.976 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1Cl ZINC000013723387 555599088 /nfs/dbraw/zinc/59/90/88/555599088.db2.gz XNWFLRXRHOBXMK-UHFFFAOYSA-N 0 3 464.820 6.957 10 0 JKAEHN COc1cc(Br)cc(CN[C@H](C)CCc2ccccc2)c1OCc1ccccc1 ZINC000013726689 555601005 /nfs/dbraw/zinc/60/10/05/555601005.db2.gz KVCRTJJPPFIRDM-LJQANCHMSA-N 0 3 454.408 6.148 10 0 JKAEHN CCOc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013727628 555601609 /nfs/dbraw/zinc/60/16/09/555601609.db2.gz UUFHALDDINJPLJ-UHFFFAOYSA-N 0 3 485.839 5.727 10 0 JKAEHN O=C1CCCN1CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013727588 555601624 /nfs/dbraw/zinc/60/16/24/555601624.db2.gz VIXRWXHNLGJLBQ-UHFFFAOYSA-N 0 3 486.237 5.437 10 0 JKAEHN CCOc1cccc(CNCCCN2CCCC2=O)c1OCc1ccc(Cl)cc1Cl ZINC000013728102 555601918 /nfs/dbraw/zinc/60/19/18/555601918.db2.gz DFZNUGKTLLHNSY-UHFFFAOYSA-N 0 3 451.394 5.073 10 0 JKAEHN CCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000013729831 555602847 /nfs/dbraw/zinc/60/28/47/555602847.db2.gz ZOSBYOWKWBZBEY-UHFFFAOYSA-N 0 3 496.036 5.175 10 0 JKAEHN COc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Br)o2)cc1OC ZINC000013730665 555603353 /nfs/dbraw/zinc/60/33/53/555603353.db2.gz ZQRRNQJWGHIGCS-UHFFFAOYSA-N 0 3 495.211 5.821 10 0 JKAEHN Fc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730713 555603401 /nfs/dbraw/zinc/60/34/01/555603401.db2.gz RMMSOFDAVPZAMK-UHFFFAOYSA-N 0 3 453.149 5.943 10 0 JKAEHN Cc1c(CNCc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315584 555682268 /nfs/dbraw/zinc/68/22/68/555682268.db2.gz HXWMVMLDGHCYMQ-UHFFFAOYSA-N 0 3 453.369 6.323 10 0 JKAEHN CC(C)CNC(=O)c1cc2cc(C3(O)CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)ccc2o1 ZINC000015000524 555845087 /nfs/dbraw/zinc/84/50/87/555845087.db2.gz QWLZSSVWPOHDLT-UHFFFAOYSA-N 0 3 490.522 5.201 10 0 JKAEHN CCN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3ccccc3c2)CC1 ZINC000011868816 555845632 /nfs/dbraw/zinc/84/56/32/555845632.db2.gz JNXGPWNDTTWOAK-HKBQPEDESA-N 0 3 484.684 5.938 10 0 JKAEHN Cc1[nH]c2c(cccc2C(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)Cc2ccccn2)c1C ZINC000015068768 555868628 /nfs/dbraw/zinc/86/86/28/555868628.db2.gz BNUSTSSLZFFNIS-UHFFFAOYSA-N 0 3 496.655 5.887 10 0 JKAEHN CN(Cc1ccc(OC[C@H]2CCCN(C(=O)C3CCC3)C2)cc1)Cc1cccc2ccccc21 ZINC000011977011 555875922 /nfs/dbraw/zinc/87/59/22/555875922.db2.gz KULCTXOIMLNOFN-DEOSSOPVSA-N 0 3 456.630 5.889 10 0 JKAEHN O=c1c2c3c(sc2ncn1CCc1ccccn1)C[C@H](NC1c2ccccc2-c2ccccc21)CC3 ZINC000019742812 556364987 /nfs/dbraw/zinc/36/49/87/556364987.db2.gz USZPZDAYYOULIS-HXUWFJFHSA-N 0 3 490.632 5.313 10 0 JKAEHN O=C(OCCN1CCCCCC1)C1(Cc2ccc(Cl)cc2)c2ccccc2-c2ccccc21 ZINC000013864178 563003794 /nfs/dbraw/zinc/00/37/94/563003794.db2.gz IRRORFLQMXDHMT-UHFFFAOYSA-N 0 3 460.017 6.268 10 0 JKAEHN C[C@@H](NCCc1ccccc1)c1cccc(COc2nn3c(nnc3C(F)(F)F)c3ccccc32)n1 ZINC000026489020 563028385 /nfs/dbraw/zinc/02/83/85/563028385.db2.gz IVJMPNWKSHRNIF-QGZVFWFLSA-N 0 3 492.505 5.164 10 0 JKAEHN O[C@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)CN1CCN(C/C=C\c2ccccc2)CC1 ZINC000033339314 563110498 /nfs/dbraw/zinc/11/04/98/563110498.db2.gz UAAIAELDYVRREY-YUAYSCSESA-N 0 3 494.466 5.793 10 0 JKAEHN COC(=O)C[C@@H](c1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)[C@H](C)c1ccccc1 ZINC000077312363 569706032 /nfs/dbraw/zinc/70/60/32/569706032.db2.gz GBGFPJSLOSSHPI-NJHZRGNWSA-N 0 3 479.620 7.133 10 0 in-vitro JKAEHN CCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000001044713 194008477 /nfs/dbraw/zinc/00/84/77/194008477.db2.gz SIYBGVBQHARFNA-SFHVURJKSA-N 0 3 481.763 5.476 10 0 JKAEHN COc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1OC ZINC000020909850 195245996 /nfs/dbraw/zinc/24/59/96/195245996.db2.gz GJBXKIKBIWOYPW-DEOSSOPVSA-N 0 3 466.585 5.602 10 0 JKAEHN COc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Cl)o2)cc1OC ZINC000020875634 195236049 /nfs/dbraw/zinc/23/60/49/195236049.db2.gz RLMAQGURLMFDEY-UHFFFAOYSA-N 0 3 450.760 5.712 10 0 JKAEHN COc1cc(CN[C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876312 195236093 /nfs/dbraw/zinc/23/60/93/195236093.db2.gz JSOHWNHSDZTICL-HNNXBMFYSA-N 0 3 495.244 7.194 10 0 JKAEHN COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876400 195236126 /nfs/dbraw/zinc/23/61/26/195236126.db2.gz OAGQAYDWRZEDGF-UHFFFAOYSA-N 0 3 495.244 6.942 10 0 JKAEHN Clc1ccc(COc2ccc(CNCc3ccc4c(c3)OCO4)cc2Br)cc1 ZINC000020876469 195236405 /nfs/dbraw/zinc/23/64/05/195236405.db2.gz UEDLNSFUYIAERD-UHFFFAOYSA-N 0 3 460.755 5.700 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccc(OC)cc1 ZINC000020929771 195250846 /nfs/dbraw/zinc/25/08/46/195250846.db2.gz KQDDFUCVXLOLSI-UHFFFAOYSA-N 0 3 457.206 5.341 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1c[nH]c2ccccc12 ZINC000020929800 195250871 /nfs/dbraw/zinc/25/08/71/195250871.db2.gz NYSFCCKHIGWDMJ-UHFFFAOYSA-N 0 3 466.217 5.814 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CNCCc1ccc(OC)c(OC)c1 ZINC000020929678 195250920 /nfs/dbraw/zinc/25/09/20/195250920.db2.gz MOOGWHDXZUHGMD-UHFFFAOYSA-N 0 3 487.232 5.350 10 0 JKAEHN CCCOc1c(Cl)cc(Cl)cc1CNCCCSc1nnnn1-c1ccccc1 ZINC000020930309 195251248 /nfs/dbraw/zinc/25/12/48/195251248.db2.gz QPDROZXOFLFDSH-UHFFFAOYSA-N 0 3 452.411 5.030 10 0 JKAEHN CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C[C@@H](O)COC(C)C ZINC000036305180 521678432 /nfs/dbraw/zinc/67/84/32/521678432.db2.gz VECXSWIYIWRBBC-JOCHJYFZSA-N 0 3 472.029 5.531 10 0 JKAEHN COC(=O)c1sc2nc(CN3CCC[C@H](c4ccccc4)C3)ccc2c1NC(=O)c1ccoc1 ZINC000014880055 522434471 /nfs/dbraw/zinc/43/44/71/522434471.db2.gz YSNOHWIVWSTCHF-SFHVURJKSA-N 0 3 475.570 5.308 10 0 JKAEHN Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)Nc5ccc6c(c5)OCO6)cc4c3)CC2)c1 ZINC000014993926 524389890 /nfs/dbraw/zinc/38/98/90/524389890.db2.gz JKRCXLCAZZWBPZ-UHFFFAOYSA-N 0 3 484.552 5.206 10 0 JKAEHN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 ZINC000014889065 525005513 /nfs/dbraw/zinc/00/55/13/525005513.db2.gz XTWJWURTQODCBS-HSZRJFAPSA-N 0 3 464.569 5.622 10 0 JKAEHN COc1cccc(CN2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014997234 525933031 /nfs/dbraw/zinc/93/30/31/525933031.db2.gz SADOZZRDJVGCJU-RUZDIDTESA-N 0 3 466.622 5.491 10 0 JKAEHN O=C(NCc1cccs1)[C@H]1CC12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 ZINC000014954821 526783788 /nfs/dbraw/zinc/78/37/88/526783788.db2.gz JYGVRUBRKBUIQD-AREMUKBSSA-N 0 3 482.653 5.519 10 0 JKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013718779 555595104 /nfs/dbraw/zinc/59/51/04/555595104.db2.gz JUTVRHWVYSILBP-UHFFFAOYSA-N 0 3 460.799 6.022 10 0 JKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1 ZINC000013722793 555598124 /nfs/dbraw/zinc/59/81/24/555598124.db2.gz OUWHWJHSRTYQBN-UHFFFAOYSA-N 0 3 450.793 6.567 10 0 JKAEHN Fc1ccc(COc2ccc(Br)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013722911 555598141 /nfs/dbraw/zinc/59/81/41/555598141.db2.gz MBRIUHIIXZGKKG-UHFFFAOYSA-N 0 3 483.208 6.806 10 0 JKAEHN Clc1ccc(CCNCc2ccccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000013722758 555598167 /nfs/dbraw/zinc/59/81/67/555598167.db2.gz JLPZKCNZNCTTSR-UHFFFAOYSA-N 0 3 455.212 7.212 10 0 JKAEHN Clc1ccc(CCNCc2cc(Cl)ccc2OCc2ccccc2Cl)c(Cl)c1 ZINC000013722970 555598470 /nfs/dbraw/zinc/59/84/70/555598470.db2.gz ILJGOFVBBJICBW-UHFFFAOYSA-N 0 3 455.212 7.212 10 0 JKAEHN COc1cc(Br)cc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000013723320 555598783 /nfs/dbraw/zinc/59/87/83/555598783.db2.gz XGDFUYBNFYMALL-UHFFFAOYSA-N 0 3 495.244 6.676 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1 ZINC000013723397 555599145 /nfs/dbraw/zinc/59/91/45/555599145.db2.gz WFBJDXOCQHPKOR-UHFFFAOYSA-N 0 3 464.820 6.957 10 0 JKAEHN COc1cc(Br)cc(CN[C@@H](C)CCc2ccccc2)c1OCc1ccccc1 ZINC000013726686 555601009 /nfs/dbraw/zinc/60/10/09/555601009.db2.gz KVCRTJJPPFIRDM-IBGZPJMESA-N 0 3 454.408 6.148 10 0 JKAEHN CCOc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000013727625 555601570 /nfs/dbraw/zinc/60/15/70/555601570.db2.gz HEFHHZQWAVAOFQ-UHFFFAOYSA-N 0 3 451.394 5.073 10 0 JKAEHN COc1cc(Cl)cc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000010475423 555718917 /nfs/dbraw/zinc/71/89/17/555718917.db2.gz GETXJTLGHXXDIH-UHFFFAOYSA-N 0 3 496.036 5.175 10 0 JKAEHN Cc1ccc2nc(-c3ccc(NC(=O)CNCCc4c[nH]c5ccc(C)cc45)cc3)sc2c1 ZINC000020407624 555787858 /nfs/dbraw/zinc/78/78/58/555787858.db2.gz VEECCHRTTYHPAL-UHFFFAOYSA-N 0 3 454.599 5.832 10 0 JKAEHN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 ZINC000011783959 555815191 /nfs/dbraw/zinc/81/51/91/555815191.db2.gz LLSCDINSMVCFFI-RUZDIDTESA-N 0 3 488.632 5.426 10 0 JKAEHN CN(Cc1cc2ccccc2s1)Cc1ccc(OC2CCN(C(=O)c3ccccn3)CC2)cc1 ZINC000015006202 555850964 /nfs/dbraw/zinc/85/09/64/555850964.db2.gz VJROGAXWWQLDHU-UHFFFAOYSA-N 0 3 471.626 5.612 10 0 JKAEHN CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)C3CCC3)C2)cc1)Cc1cccc2ccccc21 ZINC000011977002 555875773 /nfs/dbraw/zinc/87/57/73/555875773.db2.gz KULCTXOIMLNOFN-XMMPIXPASA-N 0 3 456.630 5.889 10 0 JKAEHN O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1ccnc3ccccc13)CC2 ZINC000012212521 555943611 /nfs/dbraw/zinc/94/36/11/555943611.db2.gz DIXNQKNYPJSXCN-AREMUKBSSA-N 0 3 453.630 5.465 10 0 JKAEHN Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1 ZINC000039560665 560085885 /nfs/dbraw/zinc/08/58/85/560085885.db2.gz BDTJITORJVQLJY-SYVJQLTCSA-N 0 3 474.580 5.292 10 0 biogenic JKAEHN COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1 ZINC000001730387 562923263 /nfs/dbraw/zinc/92/32/63/562923263.db2.gz XZEUAXYWNKYKPL-VMPREFPWSA-N 0 3 457.614 6.257 10 0 in-man JKAEHN O[C@H](CCCN1CC[C@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccc(F)cc1 ZINC000026180632 563023794 /nfs/dbraw/zinc/02/37/94/563023794.db2.gz HVWWOIDJLSKQLV-DOEKTCAHSA-N 0 3 452.520 5.927 10 0 JKAEHN CC[C@@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876326 195235984 /nfs/dbraw/zinc/23/59/84/195235984.db2.gz REEUVWXNVLBPCW-AWEZNQCLSA-N 0 3 463.199 5.204 10 0 JKAEHN CC(C)(C)c1ccc([C@@H](O)CCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022463111 519048796 /nfs/dbraw/zinc/04/87/96/519048796.db2.gz DCWPQKGBKYLNRG-LJAQVGFWSA-N 0 3 456.674 6.205 10 0 in-man JKAEHN CCCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C ZINC000033457545 519864287 /nfs/dbraw/zinc/86/42/87/519864287.db2.gz SIGUESLDUAWFPE-BERHBOFZSA-N 0 3 451.655 5.071 10 0 JKAEHN CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000013730028 521361519 /nfs/dbraw/zinc/36/15/19/521361519.db2.gz LWOYUSNGZKTPFJ-UHFFFAOYSA-N 0 3 493.608 5.051 10 0 JKAEHN CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1)C[C@H](O)COC(C)C ZINC000036305178 521678691 /nfs/dbraw/zinc/67/86/91/521678691.db2.gz VECXSWIYIWRBBC-QFIPXVFZSA-N 0 3 472.029 5.531 10 0 JKAEHN CN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)(C)C ZINC000036249016 521749471 /nfs/dbraw/zinc/74/94/71/521749471.db2.gz HYBMGDYGFCEAKF-UHFFFAOYSA-N 0 3 474.649 5.231 10 0 JKAEHN COC(=O)c1sc2nc(CN3CCC[C@@H](c4ccccc4)C3)ccc2c1NC(=O)c1ccoc1 ZINC000014880053 522434799 /nfs/dbraw/zinc/43/47/99/522434799.db2.gz YSNOHWIVWSTCHF-GOSISDBHSA-N 0 3 475.570 5.308 10 0 JKAEHN COc1ccccc1OC1CCN(C2CCN(c3nc(C)c4cc(C)c(C)cc4n3)CC2)CC1 ZINC000014954514 524655387 /nfs/dbraw/zinc/65/53/87/524655387.db2.gz HZDPITRYRIMVEI-UHFFFAOYSA-N 0 3 460.622 5.076 10 0 JKAEHN COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014997236 525934866 /nfs/dbraw/zinc/93/48/66/525934866.db2.gz SADOZZRDJVGCJU-VWLOTQADSA-N 0 3 466.622 5.491 10 0 JKAEHN Cc1ccc(C(=O)N(CCN(C)C)Cc2cc3ccc(F)cc3nc2-c2ccccc2C)s1 ZINC000012455052 526071639 /nfs/dbraw/zinc/07/16/39/526071639.db2.gz CNPUDBHQLVGYIG-UHFFFAOYSA-N 0 3 461.606 5.923 10 0 JKAEHN Cc1ccc(C(=O)N2CCC[C@@H](COc3ccc(CN4CCc5ccccc5C4)cc3)C2)s1 ZINC000014967756 526097888 /nfs/dbraw/zinc/09/78/88/526097888.db2.gz AFHMYOFRKIROOT-HSZRJFAPSA-N 0 3 460.643 5.546 10 0 JKAEHN O=C(Nc1cccc(Cl)c1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055585 527340910 /nfs/dbraw/zinc/34/09/10/527340910.db2.gz SONOLKDVMZYWQW-UHFFFAOYSA-N 0 3 492.450 6.847 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(OC)c(OC)c2)c1OCc1ccc(Cl)cc1 ZINC000013717499 555594899 /nfs/dbraw/zinc/59/48/99/555594899.db2.gz WVDIZNRZWJHVNT-UHFFFAOYSA-N 0 3 455.982 5.667 10 0 JKAEHN COc1ccccc1CCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013718916 555594961 /nfs/dbraw/zinc/59/49/61/555594961.db2.gz ZCVTTWPUFACPIE-UHFFFAOYSA-N 0 3 450.793 6.567 10 0 JKAEHN Clc1ccc(COc2ccc(Br)cc2CNCCc2ccc(Cl)cc2Cl)cc1 ZINC000013722894 555598092 /nfs/dbraw/zinc/59/80/92/555598092.db2.gz RIPJWEPQXUNEFZ-UHFFFAOYSA-N 0 3 499.663 7.321 10 0 JKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)c(Cl)c1 ZINC000013722885 555598133 /nfs/dbraw/zinc/59/81/33/555598133.db2.gz HPPJZTCDICRHPG-UHFFFAOYSA-N 0 3 465.218 6.667 10 0 JKAEHN C[C@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013725621 555600366 /nfs/dbraw/zinc/60/03/66/555600366.db2.gz UHVWQZUVWDVUMT-GOSISDBHSA-N 0 3 458.827 6.792 10 0 JKAEHN CCOc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013727622 555601563 /nfs/dbraw/zinc/60/15/63/555601563.db2.gz BJRWJTFFUKPAGI-UHFFFAOYSA-N 0 3 451.394 5.073 10 0 JKAEHN COc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730716 555603490 /nfs/dbraw/zinc/60/34/90/555603490.db2.gz MKDFHELOAWZNJU-UHFFFAOYSA-N 0 3 465.185 5.813 10 0 JKAEHN Brc1cc(CNCc2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000010436505 555709848 /nfs/dbraw/zinc/70/98/48/555709848.db2.gz HTJLBFPYPOOAPS-UHFFFAOYSA-N 0 3 461.197 6.080 10 0 JKAEHN CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cccc3nccnc23)CC1 ZINC000011783958 555815241 /nfs/dbraw/zinc/81/52/41/555815241.db2.gz LLSCDINSMVCFFI-VWLOTQADSA-N 0 3 488.632 5.426 10 0 JKAEHN CCN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3ccccc3c2)CC1 ZINC000011868817 555845581 /nfs/dbraw/zinc/84/55/81/555845581.db2.gz JNXGPWNDTTWOAK-WJOKGBTCSA-N 0 3 484.684 5.938 10 0 JKAEHN COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C/C(C)=C/c3ccco3)CC2)c1 ZINC000011968742 555873034 /nfs/dbraw/zinc/87/30/34/555873034.db2.gz NRGAOCQVKAZIBS-HEHNFIMWSA-N 0 3 466.585 6.090 10 0 JKAEHN CCN(CC)C(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1ccc2ccccc2c1 ZINC000032561847 556445055 /nfs/dbraw/zinc/44/50/55/556445055.db2.gz DRCVVJDMRCORDG-ACHIHNKUSA-N 0 3 491.679 6.108 10 0 JKAEHN COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 ZINC000001730388 562923297 /nfs/dbraw/zinc/92/32/97/562923297.db2.gz XZEUAXYWNKYKPL-WDYNHAJCSA-N 0 3 457.614 6.257 10 0 in-man JKAEHN O=C(CCCCCNc1c2ccc(Cl)cc2nc2c1CCCC2)NCCc1c[nH]c2ccccc12 ZINC000013679409 562984063 /nfs/dbraw/zinc/98/40/63/562984063.db2.gz ADKBJCKYNXBIRF-UHFFFAOYSA-N 0 3 489.063 6.580 10 0 JKAEHN COc1ccc(CC2(C(=O)OCCN3CCCCCC3)c3ccccc3-c3ccccc32)cc1 ZINC000013864176 563003812 /nfs/dbraw/zinc/00/38/12/563003812.db2.gz NJVCDNKSNILPJR-UHFFFAOYSA-N 0 3 455.598 5.624 10 0 JKAEHN O=C(CCCN1CCC(O)(c2ccc(-c3ccc(Cl)cc3)cc2)CC1)c1ccc(F)cc1 ZINC000077286483 569705497 /nfs/dbraw/zinc/70/54/97/569705497.db2.gz BNPKCZBGVRJBHQ-UHFFFAOYSA-N 0 3 451.969 6.093 10 0 in-vitro JKAEHN O=C(CCCN1CCC(O)(c2ccc(-c3cccc(Cl)c3)cc2)CC1)c1ccc(F)cc1 ZINC000077286481 569705499 /nfs/dbraw/zinc/70/54/99/569705499.db2.gz SXXQWGYBKBKWFV-UHFFFAOYSA-N 0 3 451.969 6.093 10 0 in-vitro JKAEHN COc1cc(CN2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)ccc1OCc1ccccc1 ZINC000102614503 569814580 /nfs/dbraw/zinc/81/45/80/569814580.db2.gz BJLFCJKYDQUMMQ-QFIPXVFZSA-N 0 3 458.602 5.364 10 0 JKAEHN O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960408 194181296 /nfs/dbraw/zinc/18/12/96/194181296.db2.gz MRRKWXGXBWFHEJ-UHFFFAOYSA-N 0 3 493.533 5.533 10 0 JKAEHN CC(=O)Nc1ccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)s1 ZINC000020914375 195246259 /nfs/dbraw/zinc/24/62/59/195246259.db2.gz ZWWHIGWSWWRPDT-QFIPXVFZSA-N 0 3 469.614 5.605 10 0 JKAEHN CC[C@H](CO)NCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000020876328 195236027 /nfs/dbraw/zinc/23/60/27/195236027.db2.gz REEUVWXNVLBPCW-CQSZACIVSA-N 0 3 463.199 5.204 10 0 JKAEHN CCCOc1c(Br)cc(Br)cc1CN[C@H](C)CCc1ccccc1 ZINC000020929968 195251225 /nfs/dbraw/zinc/25/12/25/195251225.db2.gz RAXWFJHFRPRTPH-OAHLLOKOSA-N 0 3 455.234 6.111 10 0 JKAEHN CC(C)N1CCN(CCN2CCC(n3cc(-c4ccc(F)cc4)c4ccc(Cl)cc43)CC2)C1=O ZINC000059051516 195387230 /nfs/dbraw/zinc/38/72/30/195387230.db2.gz IJTINHASZAVOPE-UHFFFAOYSA-N 0 3 483.031 5.884 10 0 JKAEHN CC(C)[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000036305024 519800617 /nfs/dbraw/zinc/80/06/17/519800617.db2.gz LUTKLDWZCRQZSO-URXFXBBRSA-N 0 3 484.040 5.531 10 0 JKAEHN CCOc1ccccc1CN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000014957531 521481477 /nfs/dbraw/zinc/48/14/77/521481477.db2.gz WLHWVCFXNAWMDG-GDLZYMKVSA-N 0 3 483.656 5.608 10 0 JKAEHN CN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)c1ccccc1 ZINC000036249014 521749390 /nfs/dbraw/zinc/74/93/90/521749390.db2.gz WCQWBIAAMNZLGA-UHFFFAOYSA-N 0 3 480.612 5.108 10 0 JKAEHN CN(C)CCN(Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1)C(=O)c1ccccc1F ZINC000036249560 521749841 /nfs/dbraw/zinc/74/98/41/521749841.db2.gz WFIINZSTNVZLHZ-UHFFFAOYSA-N 0 3 478.612 5.454 10 0 JKAEHN Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4nc5ccccc5nc4C)CC3)cc2)c1 ZINC000012430777 524110088 /nfs/dbraw/zinc/11/00/88/524110088.db2.gz RNLYOZZJQNVVRX-UHFFFAOYSA-N 0 3 450.586 5.764 10 0 JKAEHN Cc1cccc(CNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3cccc(C)c3)CC2)c1 ZINC000046055885 524413274 /nfs/dbraw/zinc/41/32/74/524413274.db2.gz ITSBIIJNMJTSPP-UHFFFAOYSA-N 0 3 465.641 5.835 10 0 JKAEHN Cc1ccccc1-c1cccc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3C)c1 ZINC000014740635 525005927 /nfs/dbraw/zinc/00/59/27/525005927.db2.gz NHVTVNYIUJIGNQ-UHFFFAOYSA-N 0 3 453.586 5.091 10 0 JKAEHN Cc1ccccc1C(=O)N(CCN1CCCCC1)Cc1csc(COc2ccccc2C(C)C)n1 ZINC000036116620 525044326 /nfs/dbraw/zinc/04/43/26/525044326.db2.gz ISRWQJXCIOEEMJ-UHFFFAOYSA-N 0 3 491.701 6.282 10 0 JKAEHN Cc1ccc(C(=O)N2CCC[C@H](COc3ccc(CN4CCc5ccccc5C4)cc3)C2)s1 ZINC000014967761 526103937 /nfs/dbraw/zinc/10/39/37/526103937.db2.gz AFHMYOFRKIROOT-QHCPKHFHSA-N 0 3 460.643 5.546 10 0 JKAEHN O=C(NCc1ccccn1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000046055570 526761679 /nfs/dbraw/zinc/76/16/79/526761679.db2.gz GAWLBRNHKOVGMI-UHFFFAOYSA-N 0 3 473.020 5.266 10 0 JKAEHN O=C(NCc1cccs1)[C@@H]1CC12CCN(Cc1cn(-c3ccccc3)nc1-c1ccccc1)CC2 ZINC000014954817 526783521 /nfs/dbraw/zinc/78/35/21/526783521.db2.gz JYGVRUBRKBUIQD-SANMLTNESA-N 0 3 482.653 5.519 10 0 JKAEHN CCOc1cccc(CNCCc2ccccc2OC)c1OCc1ccc(Cl)cc1Cl ZINC000013719428 555595295 /nfs/dbraw/zinc/59/52/95/555595295.db2.gz GYLHENRPDFVVPB-UHFFFAOYSA-N 0 3 460.401 6.312 10 0 JKAEHN Clc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013721537 555597155 /nfs/dbraw/zinc/59/71/55/555597155.db2.gz WYTAWCCDYUJRAM-UHFFFAOYSA-N 0 3 469.604 6.457 10 0 JKAEHN Clc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Cl)o2)c(Cl)c1 ZINC000013723256 555598759 /nfs/dbraw/zinc/59/87/59/555598759.db2.gz PXWPTIYEXLNBSD-UHFFFAOYSA-N 0 3 459.598 7.002 10 0 JKAEHN COc1c(Br)cc(Br)cc1CNCCc1ccc(Cl)cc1Cl ZINC000013723112 555598772 /nfs/dbraw/zinc/59/87/72/555598772.db2.gz CLQUWWDFBXQVNO-UHFFFAOYSA-N 0 3 468.016 5.859 10 0 JKAEHN COc1cc(Cl)cc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccccc1 ZINC000013723325 555598821 /nfs/dbraw/zinc/59/88/21/555598821.db2.gz JYYZKRVOOIBXAX-UHFFFAOYSA-N 0 3 450.793 6.567 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013723393 555599126 /nfs/dbraw/zinc/59/91/26/555599126.db2.gz SMROYKRJGRHRSK-UHFFFAOYSA-N 0 3 499.265 7.610 10 0 JKAEHN C[C@H](CCc1ccccc1)NCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013725669 555600294 /nfs/dbraw/zinc/60/02/94/555600294.db2.gz CPKQBYAWXYDERA-QGZVFWFLSA-N 0 3 493.272 7.446 10 0 JKAEHN COc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013727650 555601532 /nfs/dbraw/zinc/60/15/32/555601532.db2.gz SSHVETLLGFJSOB-UHFFFAOYSA-N 0 3 471.812 5.337 10 0 JKAEHN CCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013730249 555603149 /nfs/dbraw/zinc/60/31/49/555603149.db2.gz KBNUASSTTIIZPD-UHFFFAOYSA-N 0 3 496.036 5.175 10 0 JKAEHN Brc1cc(CNC[C@@H]2CCCO2)cc(Br)c1OCc1ccccc1 ZINC000010474490 555718811 /nfs/dbraw/zinc/71/88/11/555718811.db2.gz IKUNMEWJMVGRRY-INIZCTEOSA-N 0 3 455.190 5.059 10 0 JKAEHN O=C(NC1CCCC1)c1ccc(N2CCC(N3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000011791127 555827576 /nfs/dbraw/zinc/82/75/76/555827576.db2.gz VOTVRTFUEFYBLI-RUZDIDTESA-N 0 3 474.674 5.775 10 0 JKAEHN O=C1CC[C@@H]2CN(Cc3cc4ccccc4[nH]3)CC[C@@H]2N1CC(c1ccccc1)c1ccccc1 ZINC000012155970 555928285 /nfs/dbraw/zinc/92/82/85/555928285.db2.gz JXPNFJWFMGZSQD-VIZCGCQYSA-N 0 3 463.625 5.813 10 0 JKAEHN CC[C@@H](C)C(=O)Nc1ccc2[nH]cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000023328971 556041968 /nfs/dbraw/zinc/04/19/68/556041968.db2.gz JJLWLQJCOSPWID-GOSISDBHSA-N 0 3 472.555 5.536 10 0 JKAEHN CN(C)CCN(Cc1ccccc1)c1nc(-c2cc(Cl)cc(Cl)c2)nc2ccccc21 ZINC000025146941 556185585 /nfs/dbraw/zinc/18/55/85/556185585.db2.gz OVSSMSSGWFPNFZ-UHFFFAOYSA-N 0 3 451.401 6.172 10 0 JKAEHN COc1cc(/C=C/C(=O)NCCCCCNc2c3ccccc3nc3c2CCCC3)ccc1O ZINC000029046870 563092479 /nfs/dbraw/zinc/09/24/79/563092479.db2.gz AULWYSXUAMRNQI-JQIJEIRASA-N 0 3 459.590 5.240 10 0 JKAEHN O[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)CN1CCN(C/C=C\c2ccccc2)CC1 ZINC000033339315 563110500 /nfs/dbraw/zinc/11/05/00/563110500.db2.gz UAAIAELDYVRREY-MKRXODRLSA-N 0 3 494.466 5.793 10 0 JKAEHN Cc1ccc(NC(=O)N(CCN(C)C)Cc2csc(COc3cccc(C)c3C)n2)cc1 ZINC000040355128 569823945 /nfs/dbraw/zinc/82/39/45/569823945.db2.gz DGDUHPOCDBPCSO-UHFFFAOYSA-N 0 3 452.624 5.243 10 0 JKAEHN N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000224025582 569931007 /nfs/dbraw/zinc/93/10/07/569931007.db2.gz PXWGYBFYSWKRRE-NSOVKSMOSA-N 0 3 491.720 5.327 10 0 JKAEHN O=C(c1cccnc1)N1CCC[C@@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 ZINC000299761937 570174637 /nfs/dbraw/zinc/17/46/37/570174637.db2.gz CCKKBFBXUSWGOT-RUZDIDTESA-N 0 3 469.629 5.392 10 0 JKAEHN O=C(c1cccnc1)N1CCC[C@H](COc2ccc(CN3CCC(c4ccccc4)CC3)cc2)C1 ZINC000299761939 570174669 /nfs/dbraw/zinc/17/46/69/570174669.db2.gz CCKKBFBXUSWGOT-VWLOTQADSA-N 0 3 469.629 5.392 10 0 JKAEHN CCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874790 195235700 /nfs/dbraw/zinc/23/57/00/195235700.db2.gz XBQMULAETXBJBY-UHFFFAOYSA-N 0 3 454.408 6.333 10 0 JKAEHN Cc1ccc(COc2ccc3ccccc3c2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000020874269 195235732 /nfs/dbraw/zinc/23/57/32/195235732.db2.gz RXBPZMRTICHVAK-UHFFFAOYSA-N 0 3 481.625 5.585 10 0 JKAEHN COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876310 195236132 /nfs/dbraw/zinc/23/61/32/195236132.db2.gz BKBURZSHWWOBDD-UHFFFAOYSA-N 0 3 463.199 5.204 10 0 JKAEHN CCCCN(C)C(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055485 520368900 /nfs/dbraw/zinc/36/89/00/520368900.db2.gz RFJSGESPXPIWKM-UHFFFAOYSA-N 0 3 452.042 5.814 10 0 JKAEHN CN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)c1cccc(F)c1 ZINC000036249017 521749725 /nfs/dbraw/zinc/74/97/25/521749725.db2.gz SSNQPGGKQXARCA-UHFFFAOYSA-N 0 3 498.602 5.247 10 0 JKAEHN CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc3ncccc3c2)CC1 ZINC000014991521 523955420 /nfs/dbraw/zinc/95/54/20/523955420.db2.gz IVJHWKMYSRHNNP-NDEPHWFRSA-N 0 3 487.644 6.031 10 0 JKAEHN CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc3ncccc3c2)CC1 ZINC000014991522 523956610 /nfs/dbraw/zinc/95/66/10/523956610.db2.gz IVJHWKMYSRHNNP-MUUNZHRXSA-N 0 3 487.644 6.031 10 0 JKAEHN Cc1ccccc1Cn1c(CN2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc2ccccc21 ZINC000046055826 525210056 /nfs/dbraw/zinc/21/00/56/525210056.db2.gz BGYGCSAROMUKRD-AREMUKBSSA-N 0 3 493.695 6.348 10 0 JKAEHN Cc1ccsc1CN1CCC(O)(c2ccc3oc(C(=O)NCCc4cccc(F)c4)cc3c2)CC1 ZINC000012455327 525845591 /nfs/dbraw/zinc/84/55/91/525845591.db2.gz HFUADWDVUWLLFL-UHFFFAOYSA-N 0 3 492.616 5.398 10 0 JKAEHN Cc1ccc(C(=O)N2CCC(Oc3ccc(CN(C)Cc4cc5ccccc5s4)cc3)CC2)cc1 ZINC000014988884 526086619 /nfs/dbraw/zinc/08/66/19/526086619.db2.gz RWZOVQHMDCURKC-UHFFFAOYSA-N 0 3 484.665 6.525 10 0 JKAEHN Cn1c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc2nc1SCc1ccc(F)cc1 ZINC000008911869 554801270 /nfs/dbraw/zinc/80/12/70/554801270.db2.gz LHTZAFUDKPYOLQ-UHFFFAOYSA-N 0 3 488.632 5.399 10 0 JKAEHN CCOc1cccc(CNCCc2ccc(OC)c(OC)c2)c1OCc1ccc(Cl)cc1Cl ZINC000013717503 555594748 /nfs/dbraw/zinc/59/47/48/555594748.db2.gz LWQZQMHJGJOUNV-UHFFFAOYSA-N 0 3 490.427 6.321 10 0 JKAEHN COc1ccccc1CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013718806 555595002 /nfs/dbraw/zinc/59/50/02/555595002.db2.gz CTUHSPCWSDWUKI-UHFFFAOYSA-N 0 3 495.244 6.676 10 0 JKAEHN COc1ccccc1CCNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000013719361 555595411 /nfs/dbraw/zinc/59/54/11/555595411.db2.gz RCXKNCZASVTBKG-UHFFFAOYSA-N 0 3 456.380 5.378 10 0 JKAEHN CCCCOCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013719685 555595604 /nfs/dbraw/zinc/59/56/04/555595604.db2.gz GVXIVOMVYILFFS-UHFFFAOYSA-N 0 3 475.254 6.631 10 0 JKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000013721036 555596593 /nfs/dbraw/zinc/59/65/93/555596593.db2.gz HWPLUBOKFKGOOO-UHFFFAOYSA-N 0 3 465.218 6.667 10 0 JKAEHN Clc1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000013722973 555598490 /nfs/dbraw/zinc/59/84/90/555598490.db2.gz ZXJCHTJDUSPUBH-UHFFFAOYSA-N 0 3 489.657 7.865 10 0 JKAEHN COc1cccc(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc(F)cc1Cl ZINC000013723277 555598700 /nfs/dbraw/zinc/59/87/00/555598700.db2.gz FENFIKORWQKGOD-UHFFFAOYSA-N 0 3 468.783 6.706 10 0 JKAEHN O[C@@H](CNCc1ccc(-c2ccc(Br)cc2Br)o1)c1ccccc1 ZINC000013730724 555603342 /nfs/dbraw/zinc/60/33/42/555603342.db2.gz QWEDGMDAUVVFOP-SFHVURJKSA-N 0 3 451.158 5.295 10 0 JKAEHN O[C@H](CNCc1ccc(-c2ccc(Br)cc2Br)o1)c1ccccc1 ZINC000013730727 555603519 /nfs/dbraw/zinc/60/35/19/555603519.db2.gz QWEDGMDAUVVFOP-GOSISDBHSA-N 0 3 451.158 5.295 10 0 JKAEHN COc1cc(Br)cc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1 ZINC000010475271 555718853 /nfs/dbraw/zinc/71/88/53/555718853.db2.gz YPPWLRIAORHSRI-UHFFFAOYSA-N 0 3 465.391 5.850 10 0 JKAEHN COc1ccc(CCNCc2cc(Br)cc(OC)c2OCc2ccccc2)cc1OC ZINC000010474635 555718898 /nfs/dbraw/zinc/71/88/98/555718898.db2.gz HNZAFUYZEPTMED-UHFFFAOYSA-N 0 3 486.406 5.386 10 0 JKAEHN COc1ccc(CNCc2cc(Br)c(OCc3ccccc3)c(Br)c2)cc1 ZINC000010475400 555718940 /nfs/dbraw/zinc/71/89/40/555718940.db2.gz DXHFTKIZMRCAFN-UHFFFAOYSA-N 0 3 491.223 6.089 10 0 JKAEHN O=C(NC1CCCC1)c1ccc(N2CCC(N3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 ZINC000011791128 555827492 /nfs/dbraw/zinc/82/74/92/555827492.db2.gz VOTVRTFUEFYBLI-VWLOTQADSA-N 0 3 474.674 5.775 10 0 JKAEHN CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2 ZINC000014741738 555839152 /nfs/dbraw/zinc/83/91/52/555839152.db2.gz VILDRPYFPHPYFF-UHFFFAOYSA-N 0 3 477.992 5.071 10 0 JKAEHN CN(Cc1ccc(OC2CCN(C(=O)Cc3ccccc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012157059 555929030 /nfs/dbraw/zinc/92/90/30/555929030.db2.gz AQBJRECEEJKQJR-UHFFFAOYSA-N 0 3 479.624 5.479 10 0 JKAEHN CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1Cc1nccc2cc(OC)c(OC)cc21 ZINC000004098078 560195194 /nfs/dbraw/zinc/19/51/94/560195194.db2.gz MBYXEBXZARTUSS-HMHJJOSWSA-N 0 3 476.617 5.457 10 0 in-vitro JKAEHN CCc1nn(-c2ccccc2)c(N2CCN(CC)CC2)c1CN(Cc1ccsc1)C(C)C ZINC000034836824 569665941 /nfs/dbraw/zinc/66/59/41/569665941.db2.gz XCAKMFAKLRFDIR-UHFFFAOYSA-N 0 3 451.684 5.049 10 0 JKAEHN CN(C)CCCN=c1cc(/C=C2\Sc3ccccc3N2C)c2ccccc2n1-c1ccccc1 ZINC000407947261 570185686 /nfs/dbraw/zinc/18/56/86/570185686.db2.gz DHPUCQUKFFPTPY-AJHOKYDZSA-N 0 3 466.654 6.023 10 0 JKAEHN