smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@]12CCCN(Cc3ccccc3)[C@@H]1c1c3ccccc3n(C)c1CC2 ZINC000001630796 210364718 /nfs/dbraw/zinc/36/47/18/210364718.db2.gz AYTQCCBUFYJHMJ-RPBOFIJWSA-N 0 3 358.529 5.858 1 0 FKAFHN CCCCN(CC)c1cc(C)nc2c1cccc2-c1c(C)cc(C)cc1C ZINC000001996666 210376557 /nfs/dbraw/zinc/37/65/57/210376557.db2.gz YLBFOSKJJOYRAY-UHFFFAOYSA-N 0 3 360.545 6.762 1 0 FKAFHN CC[C@H](c1ccccc1)[C@@H](c1ccccc1)c1ccc(OCCN(C)C)cc1 ZINC000006358714 207138353 /nfs/dbraw/zinc/13/83/53/207138353.db2.gz YUFAHBUWIVNVNJ-FTJBHMTQSA-N 0 3 373.540 5.953 1 0 FKAFHN CN(C)Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000008536371 204334037 /nfs/dbraw/zinc/33/40/37/204334037.db2.gz QPRPWLRGVVKXAH-UHFFFAOYSA-N 0 3 372.447 5.006 1 0 FKAFHN CN(C)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 ZINC000008536371 204334034 /nfs/dbraw/zinc/33/40/34/204334034.db2.gz QPRPWLRGVVKXAH-UHFFFAOYSA-N 0 3 372.447 5.006 1 0 FKAFHN CN(C)C[C@@H]1C[C@H]2c3ccccc3Cc3ccc(-c4ccccc4)cc3N2O1 ZINC000013437217 220067035 /nfs/dbraw/zinc/06/70/35/220067035.db2.gz RUWZQSJWDUNAEU-DHLKQENFSA-N 0 3 370.496 5.071 1 0 FKAFHN CN(C)C[C@H]1C[C@H]2c3ccccc3Cc3ccc(-c4ccccc4)cc3N2O1 ZINC000013437220 220067467 /nfs/dbraw/zinc/06/74/67/220067467.db2.gz RUWZQSJWDUNAEU-RDGATRHJSA-N 0 3 370.496 5.071 1 0 FKAFHN CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccc(-c4ccccc4)cc3N2O1 ZINC000013437223 211034933 /nfs/dbraw/zinc/03/49/33/211034933.db2.gz RUWZQSJWDUNAEU-WIOPSUGQSA-N 0 3 370.496 5.071 1 0 FKAFHN CCCc1nc(Nc2c(C)cc(C)cc2C)n2ccnc(N(CC)CC)c12 ZINC000013437393 211033781 /nfs/dbraw/zinc/03/37/81/211033781.db2.gz SLSZUHNBVDPEEH-UHFFFAOYSA-N 0 3 365.525 5.197 1 0 FKAFHN CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000013437881 211033711 /nfs/dbraw/zinc/03/37/11/211033711.db2.gz OMMIMDGHTTXEFT-UHFFFAOYSA-N 0 3 365.936 5.198 1 0 FKAFHN Cc1cc(N)c2cc(NC(=O)/C=C/c3c(Cl)cccc3Cl)ccc2n1 ZINC000013448042 220068894 /nfs/dbraw/zinc/06/88/94/220068894.db2.gz UIRKQLPJWDHWTE-SOFGYWHQSA-N 0 3 372.255 5.084 1 0 FKAFHN Cc1ccccc1N1CCc2c1nc1c(C)cccc1c2Nc1ccccc1 ZINC000013454998 220068223 /nfs/dbraw/zinc/06/82/23/220068223.db2.gz PMRUHBGJDVXGPN-UHFFFAOYSA-N 0 3 365.480 6.289 1 0 FKAFHN c1c[n-]c(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)n1 ZINC000013472122 211036383 /nfs/dbraw/zinc/03/63/83/211036383.db2.gz OETDAOSNYJDQPY-UHFFFAOYSA-N 0 3 374.467 5.687 1 0 FKAFHN CCCN(CCC)c1cc(C)nc2c1cccc2-c1c(C)cc(C)cc1C ZINC000013553465 211039401 /nfs/dbraw/zinc/03/94/01/211039401.db2.gz NUDMNTFRWJIIBW-UHFFFAOYSA-N 0 3 360.545 6.762 1 0 FKAFHN CCCCN(CCC)c1cc(C)nc2c1cccc2-c1c(C)cc(C)cc1C ZINC000013553467 211038869 /nfs/dbraw/zinc/03/88/69/211038869.db2.gz BAXLMZUAHKAOIB-UHFFFAOYSA-N 0 3 374.572 7.152 1 0 FKAFHN CN1CCC(=C2c3ccccc3C=Cc3ccc(Br)cc32)CC1 ZINC000013600922 211042701 /nfs/dbraw/zinc/04/27/01/211042701.db2.gz NSSCINRMNOIVGT-UHFFFAOYSA-N 0 3 366.302 5.460 1 0 FKAFHN CCCCC/C=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1 ZINC000013605659 220078326 /nfs/dbraw/zinc/07/83/26/220078326.db2.gz WWGDEVTWZFFPPI-LIMNOBDPSA-N 0 3 353.506 5.345 1 0 FKAFHN c1cc(-c2cccnc2)sc1CNCc1ccc(-c2cccnc2)s1 ZINC000013607132 581091298 /nfs/dbraw/zinc/09/12/98/581091298.db2.gz CKCZUAVVHJHNJY-UHFFFAOYSA-N 0 3 363.511 5.223 1 0 in-vivo FKAFHN Cc1cc2c([nH]1)c(Cl)cc1c2[C@H]2c3ccccc3CC[C@@H]2N(C)CC1 ZINC000013608516 211043002 /nfs/dbraw/zinc/04/30/02/211043002.db2.gz MJXFQOBCXVELQL-FPOVZHCZSA-N 0 3 350.893 5.064 1 0 FKAFHN CC(C)(C)c1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1 ZINC000013734350 220091042 /nfs/dbraw/zinc/09/10/42/220091042.db2.gz JRPGEMWAJXMXHL-UHFFFAOYSA-N 0 3 361.529 5.395 1 0 FKAFHN O=C1c2ccccc2CCC12CCN(Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000013734356 220090714 /nfs/dbraw/zinc/09/07/14/220090714.db2.gz UGXPMUFKPRFZOM-UHFFFAOYSA-N 0 3 373.418 5.117 1 0 FKAFHN CC(C)=C1c2ccccc2C=C(C2=CCN(C)CC2)c2cc(Cl)ccc21 ZINC000013740497 220092028 /nfs/dbraw/zinc/09/20/28/220092028.db2.gz IAOUVQRCRUKJNM-UHFFFAOYSA-N 0 3 361.916 6.298 1 0 FKAFHN CCCCCN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 ZINC000013741146 211056598 /nfs/dbraw/zinc/05/65/98/211056598.db2.gz XPCLUWISULHCPB-DFBJGRDBSA-N 0 3 374.528 5.370 1 0 FKAFHN c1ccc(-c2ccc(Oc3ccc(OCCN4CCCC4)cc3)cc2)cc1 ZINC000013805457 581092092 /nfs/dbraw/zinc/09/20/92/581092092.db2.gz JOAPAHXFXLAMGI-UHFFFAOYSA-N 0 3 359.469 5.621 1 0 FKAFHN Fc1ccc(CCCCN2[C@@H]3CCC[C@H]2Cc2[nH]c4ccccc4c23)cc1 ZINC000013827328 220097111 /nfs/dbraw/zinc/09/71/11/220097111.db2.gz HFDHTQNBCFVPGS-WMZHIEFXSA-N 0 3 362.492 5.782 1 0 FKAFHN c1[nH]c2ccccc2c1CCCCN1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000013827368 211061918 /nfs/dbraw/zinc/06/19/18/211061918.db2.gz XNMOWIHSJLFIBW-MHECFPHRSA-N 0 3 369.512 5.734 1 0 FKAFHN Clc1ccc([C@@H]2C[C@H](NCc3ccccc3)c3ccccc32)cc1Cl ZINC000013835802 204555885 /nfs/dbraw/zinc/55/58/85/204555885.db2.gz FVVRXOHRSYEMTM-UGKGYDQZSA-N 0 3 368.307 6.360 1 0 FKAFHN CCCCCC[C@@H](C)CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O ZINC000014638468 211096408 /nfs/dbraw/zinc/09/64/08/211096408.db2.gz MXSVVKSZJQKNBC-WZYRSQIMSA-N 0 3 369.634 5.578 1 0 FKAFHN C[C@@H]1CN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)C[C@@H](C)N1C ZINC000022937951 211371182 /nfs/dbraw/zinc/37/11/82/211371182.db2.gz JQBCJANIMSRFBC-SUMGPEMVSA-N 0 3 372.915 5.080 1 0 FKAFHN CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1(C)C ZINC000022938069 211370090 /nfs/dbraw/zinc/37/00/90/211370090.db2.gz KMKBRLPCUKJMSX-PZJWPPBQSA-N 0 3 372.915 5.082 1 0 FKAFHN CN1CCN([C@@H]2C[C@@H](c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C ZINC000022938080 211372121 /nfs/dbraw/zinc/37/21/21/211372121.db2.gz BEJFETGIBLFMPS-WIYYLYMNSA-N 0 3 372.915 5.082 1 0 FKAFHN CN1CCN([C@@H]2C[C@@H](c3ccsc3)c3ccc(Cl)cc32)CC1(C)C ZINC000022938093 211370784 /nfs/dbraw/zinc/37/07/84/211370784.db2.gz JUUYXOLEDYTRCB-PKOBYXMFSA-N 0 3 360.954 5.004 1 0 FKAFHN CCCCC[C@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941634 211369928 /nfs/dbraw/zinc/36/99/28/211369928.db2.gz JQEVLYWMVMKITJ-BHIFYINESA-N 0 3 356.941 5.736 1 0 FKAFHN CCCCCC[C@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941646 211371115 /nfs/dbraw/zinc/37/11/15/211371115.db2.gz PYVYQSFRPHLGSU-XPWALMASSA-N 0 3 370.968 6.126 1 0 FKAFHN CCCCCC[C@@H](c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941649 211369594 /nfs/dbraw/zinc/36/95/94/211369594.db2.gz PYVYQSFRPHLGSU-RJGXRXQPSA-N 0 3 370.968 6.126 1 0 FKAFHN CC1=C(c2ccc(O)cc2)[C@@H](CCCC[NH+]2CCCC2)c2ccc([O-])cc21 ZINC000026577884 204852669 /nfs/dbraw/zinc/85/26/69/204852669.db2.gz RPTJMEGQRQTAMZ-QFIPXVFZSA-N 0 3 363.501 5.392 1 0 FKAFHN COc1ccccc1CCC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1 ZINC000028134292 211480786 /nfs/dbraw/zinc/48/07/86/211480786.db2.gz JUWYIWVRSCNDPH-PSWAGMNNSA-N 0 3 356.469 5.112 1 0 FKAFHN c1ccc(CCN2CCC3=C(C2)[C@@H](c2ccccc2)c2ccccc23)cc1 ZINC000028263086 204878887 /nfs/dbraw/zinc/87/88/87/204878887.db2.gz FLNPBFBYQVNSIL-SANMLTNESA-N 0 3 351.493 5.534 1 0 FKAFHN CSc1ccc2c(c1)Sc1ccccc1N2C[C@@H]1CCCN(C)C1 ZINC000028821635 136153569 /nfs/dbraw/zinc/15/35/69/136153569.db2.gz GKDHCOFVJKDDND-OAHLLOKOSA-N 0 3 356.560 5.353 1 0 FKAFHN CSc1ccc2c(c1)Sc1ccccc1N2C[C@H]1CCCN(C)C1 ZINC000028821636 136153501 /nfs/dbraw/zinc/15/35/01/136153501.db2.gz GKDHCOFVJKDDND-HNNXBMFYSA-N 0 3 356.560 5.353 1 0 FKAFHN c1ccc([C@@H]2CN(CCCc3cccnc3)Cc3c4ccccc4[nH]c32)cc1 ZINC000029489243 207993908 /nfs/dbraw/zinc/99/39/08/207993908.db2.gz JULFDEFXVAZHOF-QFIPXVFZSA-N 0 3 367.496 5.143 1 0 FKAFHN CC1(C)CCc2c1ccc1c2CCc2cc(OCCN3CCCC3)ccc2-1 ZINC000033828488 211612426 /nfs/dbraw/zinc/61/24/26/211612426.db2.gz PMVGQBXQIGQQAY-UHFFFAOYSA-N 0 3 361.529 5.151 1 0 FKAFHN CNCc1ccc(C(F)(F)F)cc1Oc1ccc(Cl)c(Cl)c1 ZINC000034043497 208102725 /nfs/dbraw/zinc/10/27/25/208102725.db2.gz ONXYECUKUIZIBT-UHFFFAOYSA-N 0 3 350.167 5.524 1 0 FKAFHN C[C@H](N[C@@H]1CCCc2c3cc(Br)ccc3[nH]c21)c1ccccc1 ZINC000035049335 208116108 /nfs/dbraw/zinc/11/61/08/208116108.db2.gz UBCANUJMHQFBRX-ORAYPTAESA-N 0 3 369.306 5.659 1 0 FKAFHN CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(Cl)cc3)ccc2n1 ZINC000036351702 208157707 /nfs/dbraw/zinc/15/77/07/208157707.db2.gz WSVARIJKECKDOY-IZZDOVSWSA-N 0 3 365.864 5.075 1 0 FKAFHN CCCc1cc(N)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2n1 ZINC000036351741 205012494 /nfs/dbraw/zinc/01/24/94/205012494.db2.gz RRYDBJNIWFNDQU-UHFFFAOYSA-N 0 3 373.378 5.041 1 0 FKAFHN CCCc1cc(N)c2cc(NC(=O)/C=C/c3ccc(C(C)C)cc3)ccc2n1 ZINC000036351810 205011579 /nfs/dbraw/zinc/01/15/79/205011579.db2.gz XVZPYZCIHYPCMH-MDWZMJQESA-N 0 3 373.500 5.545 1 0 FKAFHN CCCc1cc2c(s1)CN(C)C[C@H]2c1ccc(Br)cc1 ZINC000038157571 208199739 /nfs/dbraw/zinc/19/97/39/208199739.db2.gz MEBGJFJGTRYFQQ-INIZCTEOSA-N 0 3 350.325 5.040 1 0 FKAFHN Cc1cccc(C[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000039233844 208209184 /nfs/dbraw/zinc/20/91/84/208209184.db2.gz AOAIGKHFHYWSMX-VWLOTQADSA-N 0 3 362.561 5.229 1 0 FKAFHN Cc1cccc(C[C@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000039233845 205044975 /nfs/dbraw/zinc/04/49/75/205044975.db2.gz AOAIGKHFHYWSMX-RUZDIDTESA-N 0 3 362.561 5.229 1 0 FKAFHN C[C@@H](N[C@@H]1CCCc2c3cc(Br)ccc3[nH]c21)c1ccccc1 ZINC000040379455 205068340 /nfs/dbraw/zinc/06/83/40/205068340.db2.gz UBCANUJMHQFBRX-BFUOFWGJSA-N 0 3 369.306 5.659 1 0 FKAFHN CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1Cl ZINC000040429160 205070745 /nfs/dbraw/zinc/07/07/45/205070745.db2.gz XOZXBUKMDWEZOX-UHFFFAOYSA-N 0 3 374.315 6.173 1 0 FKAFHN CN1Cc2c(NC(=O)OCc3ccccc3)cccc2[C@@H](c2ccccc2)C1 ZINC000040641537 205075008 /nfs/dbraw/zinc/07/50/08/205075008.db2.gz YCXQGXRGCFDGSF-OAQYLSRUSA-N 0 3 372.468 5.013 1 0 FKAFHN CN[C@@H](C)c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000040846011 205083480 /nfs/dbraw/zinc/08/34/80/205083480.db2.gz FZIODVGUIQNDEG-VIFPVBQESA-N 0 3 364.194 6.085 1 0 FKAFHN CN[C@H](C)c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)c(Cl)c1 ZINC000040846013 208271270 /nfs/dbraw/zinc/27/12/70/208271270.db2.gz FZIODVGUIQNDEG-SECBINFHSA-N 0 3 364.194 6.085 1 0 FKAFHN c1ccc2c3nc(-c4ccc(OCCN5CCCC5)cc4)oc3ccc2c1 ZINC000040848631 205082901 /nfs/dbraw/zinc/08/29/01/205082901.db2.gz UQBGWNZEDUUJOK-UHFFFAOYSA-N 0 3 358.441 5.123 1 0 FKAFHN CC(C)C[NH2+]Cc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2[O-])cc1 ZINC000040900836 208275398 /nfs/dbraw/zinc/27/53/98/208275398.db2.gz YLMXYRPQVCWEQW-UHFFFAOYSA-N 0 3 374.484 5.057 1 0 FKAFHN Clc1ccc2c(c1)nccc2Nc1ccc(Cl)c(CN2CCCC2)c1 ZINC000040953745 208277176 /nfs/dbraw/zinc/27/71/76/208277176.db2.gz GKIIERMSLWYOBW-UHFFFAOYSA-N 0 3 372.299 5.881 1 0 FKAFHN Brc1ccc2c(c1)[nH]c1c2CCC[C@H]1NCc1ccccc1 ZINC000040957248 211765166 /nfs/dbraw/zinc/76/51/66/211765166.db2.gz KXBFWTYSHRXHFV-QGZVFWFLSA-N 0 3 355.279 5.098 1 0 FKAFHN C[C@H](N[C@H]1CCCc2c3cc(Br)ccc3[nH]c21)c1ccccc1 ZINC000040975097 208278243 /nfs/dbraw/zinc/27/82/43/208278243.db2.gz UBCANUJMHQFBRX-DJJJIMSYSA-N 0 3 369.306 5.659 1 0 FKAFHN CCCCCCSc1cc(Cl)c(C(=O)CCN(C)C)c(Cl)c1 ZINC000043067844 205100056 /nfs/dbraw/zinc/10/00/56/205100056.db2.gz FMAGUGAMAUFDGT-UHFFFAOYSA-N 0 3 362.366 5.800 1 0 FKAFHN CCCCCCSc1cc(Cl)c(C(=O)CCN(C)C)cc1Cl ZINC000043074869 208300970 /nfs/dbraw/zinc/30/09/70/208300970.db2.gz STBRKDPOEHLRAR-UHFFFAOYSA-N 0 3 362.366 5.800 1 0 FKAFHN O=C1c2ccccc2CC[C@H]1CCN1CC=C(c2c[nH]c3ccccc23)CC1 ZINC000045189105 208327451 /nfs/dbraw/zinc/32/74/51/208327451.db2.gz DJIOHAKTOGKYTN-FQEVSTJZSA-N 0 3 370.496 5.092 1 0 FKAFHN CN1CCCc2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1 ZINC000045191127 205117034 /nfs/dbraw/zinc/11/70/34/205117034.db2.gz RBETUVSLZGJPDW-UHFFFAOYSA-N 0 3 364.276 5.015 1 0 FKAFHN Cc1cc(O)c2c(c1)OC(C)(C)C=C2C1=CCN(Cc2ccccc2)CC1 ZINC000045192118 208326762 /nfs/dbraw/zinc/32/67/62/208326762.db2.gz JGFUFQSXEHUHTN-UHFFFAOYSA-N 0 3 361.485 5.087 1 0 FKAFHN CN(C)Cc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1 ZINC000045195798 205118058 /nfs/dbraw/zinc/11/80/58/205118058.db2.gz WNXVAMGCBICGOU-UHFFFAOYSA-N 0 3 364.876 5.321 1 0 FKAFHN CN(C)CCOc1ccc2c(c1)OC(C)(C)C=C2c1cccc2ccccc21 ZINC000045228213 208328118 /nfs/dbraw/zinc/32/81/18/208328118.db2.gz DXROPGXURWBEFE-UHFFFAOYSA-N 0 3 373.496 5.383 1 0 FKAFHN CC(C)(C)c1ccc(C(=O)Nc2ccc3nc4c(c(N)c3c2)CCCC4)cc1 ZINC000045231405 205118630 /nfs/dbraw/zinc/11/86/30/205118630.db2.gz PNNISCWOYXEBIB-UHFFFAOYSA-N 0 3 373.500 5.246 1 0 FKAFHN COc1cc2c(cc1Cl)CCN[C@@H]2Cc1ccc(Cl)cc1Cl ZINC000045259662 205119592 /nfs/dbraw/zinc/11/95/92/205119592.db2.gz KURLGTMWNJTVCR-MRXNPFEDSA-N 0 3 356.680 5.085 1 0 FKAFHN FCCC[C@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 ZINC000045260767 208328820 /nfs/dbraw/zinc/32/88/20/208328820.db2.gz VCRRGVDRNWQLNT-OAQYLSRUSA-N 0 3 357.444 5.138 1 0 FKAFHN Cc1ccc(CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000045285961 208330565 /nfs/dbraw/zinc/33/05/65/208330565.db2.gz DIADJINIBFEMEL-UHFFFAOYSA-N 0 3 371.524 5.143 1 0 in-vitro FKAFHN FC(F)(F)c1cccc(-c2nc3c(s2)CN(C2CCCC2)CC3)c1 ZINC000045289285 205118679 /nfs/dbraw/zinc/11/86/79/205118679.db2.gz CURFELRMJIZYRA-UHFFFAOYSA-N 0 3 352.425 5.130 1 0 FKAFHN O=C1C[C@@H](N(Cc2ccccc2)[C@@H]2CCc3ccccc3C2)c2ccccc21 ZINC000045300232 205119529 /nfs/dbraw/zinc/11/95/29/205119529.db2.gz AAEFZAOPNBNCRL-RCZVLFRGSA-N 0 3 367.492 5.374 1 0 FKAFHN CC(C)(C)N(CCC(=O)c1cc2ccccc2s1)Cc1ccccc1 ZINC000045355993 208331382 /nfs/dbraw/zinc/33/13/82/208331382.db2.gz AZUMQCHYXSJVJB-UHFFFAOYSA-N 0 3 351.515 5.775 1 0 FKAFHN N=C(N)c1cc2cc(-c3cccc(OCc4ccccc4)c3)ccc2s1 ZINC000045365658 205121417 /nfs/dbraw/zinc/12/14/17/205121417.db2.gz HCMFEDPYXOWDMW-UHFFFAOYSA-N 0 3 358.466 5.431 1 0 in-vivo FKAFHN COc1cccc2c(CCN3CC=C(c4c[nH]c5ccccc54)CC3)coc21 ZINC000045366329 208332323 /nfs/dbraw/zinc/33/23/23/208332323.db2.gz XQCLCGLKJFCJMT-UHFFFAOYSA-N 0 3 372.468 5.255 1 0 FKAFHN Cc1ccc(COc2cccc(-c3ccc4sc(C(=N)N)cc4c3)c2)cc1 ZINC000045386754 208332340 /nfs/dbraw/zinc/33/23/40/208332340.db2.gz VYPHWRAGHDTBJR-UHFFFAOYSA-N 0 3 372.493 5.740 1 0 FKAFHN N=C(N)c1cc2cc(-c3cccc(OCCc4ccccc4)c3)ccc2s1 ZINC000045390782 208334405 /nfs/dbraw/zinc/33/44/05/208334405.db2.gz BVYUHVHWZYUWRD-UHFFFAOYSA-N 0 3 372.493 5.474 1 0 FKAFHN Fc1ccc2[nH]cc(C3=CCN(CCc4coc5ccccc45)CC3)c2c1 ZINC000045390935 205121034 /nfs/dbraw/zinc/12/10/34/205121034.db2.gz UQJKOGAIEZXISJ-UHFFFAOYSA-N 0 3 360.432 5.385 1 0 FKAFHN CC(C)N(CCC(=O)c1ccc(Oc2ccccc2)cc1)Cc1ccccc1 ZINC000045393781 205121896 /nfs/dbraw/zinc/12/18/96/205121896.db2.gz QCZRAUBLGSITLN-UHFFFAOYSA-N 0 3 373.496 5.962 1 0 FKAFHN CSc1ccc([C@H]2CC(c3cccc(N)c3)=NN2c2ccccc2)cc1 ZINC000049088384 221019507 /nfs/dbraw/zinc/01/95/07/221019507.db2.gz KJLFAFDSRDXKAB-JOCHJYFZSA-N 0 3 359.498 5.346 1 0 FKAFHN COc1ccc([C@@H]2Cc3ccccc3N=C(c3ccccc3)N2C)cc1OC ZINC000049649976 221026405 /nfs/dbraw/zinc/02/64/05/221026405.db2.gz NJGQPGOPNFFSCP-NRFANRHFSA-N 0 3 372.468 5.011 1 0 FKAFHN COc1ccc([C@H]2Cc3ccccc3N=C(c3ccccc3)N2C)cc1OC ZINC000049649977 221026157 /nfs/dbraw/zinc/02/61/57/221026157.db2.gz NJGQPGOPNFFSCP-OAQYLSRUSA-N 0 3 372.468 5.011 1 0 FKAFHN Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C(C)C ZINC000053255565 136124696 /nfs/dbraw/zinc/12/46/96/136124696.db2.gz JLIOUCZCOQHOPO-UHFFFAOYSA-N 0 3 374.532 5.162 1 0 FKAFHN O=C1c2cc(Cl)ccc2Oc2ccccc2C12CCN(CC1CC1)CC2 ZINC000060051800 212018912 /nfs/dbraw/zinc/01/89/12/212018912.db2.gz MKMOXJNSSHPPJV-UHFFFAOYSA-N 0 3 367.876 5.072 1 0 FKAFHN CCCN1CCC2(CC1)c1ccccc1Oc1ccc(Cl)cc1C2=O ZINC000060051811 212018847 /nfs/dbraw/zinc/01/88/47/212018847.db2.gz CGOUIJKVXDJLTI-UHFFFAOYSA-N 0 3 355.865 5.072 1 0 FKAFHN CCCCN(C(C)=O)c1ccc2c(c1)[C@@H]1C[C@H]2CCN1Cc1ccccc1 ZINC000061924189 212027963 /nfs/dbraw/zinc/02/79/63/212027963.db2.gz VUVVUBCWFOOBRD-YKSBVNFPSA-N 0 3 362.517 5.274 1 0 FKAFHN COc1ccc(CN2CC[C@H]3C[C@@H]2c2cc(-c4cccc(C)c4)ccc23)cc1 ZINC000061943040 212027811 /nfs/dbraw/zinc/02/78/11/212027811.db2.gz JAFOOEBCAFRBFR-BKMJKUGQSA-N 0 3 369.508 6.105 1 0 FKAFHN CCN1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1 ZINC000066252661 221243302 /nfs/dbraw/zinc/24/33/02/221243302.db2.gz HSUSOKSRYOCAIB-UHFFFAOYSA-N 0 3 350.893 5.235 1 0 FKAFHN CC(C)N1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1 ZINC000066259986 221243547 /nfs/dbraw/zinc/24/35/47/221243547.db2.gz MLWONAXYSDGFLC-UHFFFAOYSA-N 0 3 364.920 5.623 1 0 FKAFHN c1csc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1 ZINC000071319080 221342892 /nfs/dbraw/zinc/34/28/92/221342892.db2.gz VWWCNBBOUNLRTM-UNMCSNQZSA-N 0 3 363.526 5.217 1 0 FKAFHN CCCCCC[C@@H](C)NCc1coc(-c2ccccc2Br)n1 ZINC000072103900 208798473 /nfs/dbraw/zinc/79/84/73/208798473.db2.gz XVUWPLGEVFXFKU-CQSZACIVSA-N 0 3 365.315 5.553 1 0 FKAFHN CCCCCC[C@H](C)NCc1coc(-c2ccccc2Br)n1 ZINC000072103901 536296872 /nfs/dbraw/zinc/29/68/72/536296872.db2.gz XVUWPLGEVFXFKU-AWEZNQCLSA-N 0 3 365.315 5.553 1 0 FKAFHN CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1CCN1CCCCC1 ZINC000072122966 221409649 /nfs/dbraw/zinc/40/96/49/221409649.db2.gz DHUUHEYALVQGSS-JOCHJYFZSA-N 0 3 367.924 5.281 1 0 FKAFHN CCCCC[C@@H](C)NCc1coc(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000072183760 208824896 /nfs/dbraw/zinc/82/48/96/208824896.db2.gz JNUVAFMGBASYJZ-GOSISDBHSA-N 0 3 364.489 6.192 1 0 FKAFHN CC[C@H](C)NC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1 ZINC000084688618 208961082 /nfs/dbraw/zinc/96/10/82/208961082.db2.gz GZBMFPCVMJIDLD-NRFANRHFSA-N 0 3 365.520 6.520 1 0 FKAFHN CC(C)CNC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1 ZINC000084732999 208962631 /nfs/dbraw/zinc/96/26/31/208962631.db2.gz BPLGHMSDVOTOHI-UHFFFAOYSA-N 0 3 365.520 6.377 1 0 FKAFHN CC1=C2C[C@]3(CN4C[C@]45CCCC54CCCC4)CC[C@@H](C)[C@@]2(CC1)C3(C)C ZINC000085548262 291087179 /nfs/dbraw/zinc/08/71/79/291087179.db2.gz WXPVGYXKHDXKPM-IBOMKHEGSA-N 0 3 367.621 6.728 1 0 biogenic,in-vitro FKAFHN CC1=C2C[C@]3(CN4C[C@@]45CC[C@H](CCCO)C5)CC[C@@H](C)[C@@]2(CC1)C3(C)C ZINC000085548269 291087171 /nfs/dbraw/zinc/08/71/71/291087171.db2.gz WGPUEWMIWBAADN-SBMSYECRSA-N 0 3 371.609 5.556 1 0 biogenic,in-vitro FKAFHN CC(C)Nc1cc(Cl)cc2c3cc(NCc4ccccc4)ncc3[nH]c21 ZINC000095552669 209079201 /nfs/dbraw/zinc/07/92/01/209079201.db2.gz KJZKHXKANOCIIW-UHFFFAOYSA-N 0 3 364.880 5.802 1 0 FKAFHN Clc1ccc(-c2nc3sc4ccccc4n3c2CN2CCCC2)cc1 ZINC000095556165 209078557 /nfs/dbraw/zinc/07/85/57/209078557.db2.gz BMCMZLQOKMKHOM-UHFFFAOYSA-N 0 3 367.905 5.465 1 0 FKAFHN CN(Cc1ccc(I)cc1)CC1=CCCCCCC1 ZINC000095563444 205789066 /nfs/dbraw/zinc/78/90/66/205789066.db2.gz MEBVDVKSUCNCRJ-UHFFFAOYSA-N 0 3 369.290 5.004 1 0 FKAFHN COc1ccc([C@](C[C@H](F)CN)(c2ccccc2)c2ccc(C)cc2)cc1 ZINC000095581218 209081357 /nfs/dbraw/zinc/08/13/57/209081357.db2.gz CHQFZSXWIXTJPN-LADGPHEKSA-N 0 3 363.476 5.025 1 0 FKAFHN CCCOc1ccc(-c2cc(O[C@H](C)CN(C)C)c3ccccc3n2)cc1 ZINC000096271009 222106893 /nfs/dbraw/zinc/10/68/93/222106893.db2.gz QFXVHAARSCTVDY-QGZVFWFLSA-N 0 3 364.489 5.020 1 0 FKAFHN FCCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000096907876 222137650 /nfs/dbraw/zinc/13/76/50/222137650.db2.gz OHESZUPGMIFNLT-UHFFFAOYSA-N 0 3 370.899 5.091 1 0 FKAFHN Cc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1C ZINC000096910020 132226305 /nfs/dbraw/zinc/22/63/05/132226305.db2.gz USLDCNLFZCAKMC-UHFFFAOYSA-N 0 3 356.513 5.293 1 0 FKAFHN Cc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c(C)c1 ZINC000096910021 132226139 /nfs/dbraw/zinc/22/61/39/132226139.db2.gz OWIDBBBKDHVHLM-UHFFFAOYSA-N 0 3 356.513 5.293 1 0 FKAFHN Cc1ccc(C)c(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1 ZINC000096910022 132226363 /nfs/dbraw/zinc/22/63/63/132226363.db2.gz HKBCOKQTMGCZFX-UHFFFAOYSA-N 0 3 356.513 5.293 1 0 FKAFHN Cc1cc(C)cc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1 ZINC000096910023 132226126 /nfs/dbraw/zinc/22/61/26/132226126.db2.gz RTRAQWFTPPYWRI-UHFFFAOYSA-N 0 3 356.513 5.293 1 0 FKAFHN Clc1ccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1 ZINC000096910037 132226334 /nfs/dbraw/zinc/22/63/34/132226334.db2.gz PXKOBOQZUOWWFF-UHFFFAOYSA-N 0 3 362.904 5.329 1 0 FKAFHN c1ccc2c(c1)ncc1c2N(CCN2CCCCC2)c2ccccc2S1 ZINC000098082841 132232097 /nfs/dbraw/zinc/23/20/97/132232097.db2.gz RYZNSCDPERUSMN-UHFFFAOYSA-N 0 3 361.514 5.323 1 0 FKAFHN COc1cc2nc(-c3ccccc3)cc(NC3CCCCC3)c2c(OC)c1 ZINC000098083126 222226903 /nfs/dbraw/zinc/22/69/03/222226903.db2.gz YPHABYOXTFGEGV-UHFFFAOYSA-N 0 3 362.473 5.664 1 0 FKAFHN CCCC[C@@H](CC)CN1CN2CN(C[C@@H](CC)CCCC)CC2(C)C1 ZINC000100379673 222243046 /nfs/dbraw/zinc/24/30/46/222243046.db2.gz MSJBLPVXRJMJSY-CBQGHPETSA-N 0 3 351.623 5.026 1 0 in-man FKAFHN [18F]CCCC[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 ZINC000102898171 222313349 /nfs/dbraw/zinc/31/33/49/222313349.db2.gz JJMQPXXODDTMDK-RFFBRQACSA-N 0 3 352.484 5.389 1 0 FKAFHN [18F]CCCC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 ZINC000102898174 222314004 /nfs/dbraw/zinc/31/40/04/222314004.db2.gz JJMQPXXODDTMDK-GRXQWEFTSA-N 0 3 352.484 5.389 1 0 FKAFHN Cc1cc(N)c2cc(NC(=O)c3ccc(Oc4ccccc4)cc3)ccc2n1 ZINC000103237074 209249813 /nfs/dbraw/zinc/24/98/13/209249813.db2.gz GTACRKCNWXMANA-UHFFFAOYSA-N 0 3 369.424 5.170 1 0 FKAFHN Cc1cc(N)c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2n1 ZINC000103237094 222327328 /nfs/dbraw/zinc/32/73/28/222327328.db2.gz DVRYCISNGRIQDW-UHFFFAOYSA-N 0 3 353.425 5.045 1 0 FKAFHN c1c(CN2CC=C(c3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000103265618 222330964 /nfs/dbraw/zinc/33/09/64/222330964.db2.gz DAQKAFDCAWFAKG-UHFFFAOYSA-N 0 3 364.492 5.920 1 0 FKAFHN CC(C)CN[C@H](c1ccc(Cl)cc1)c1ccc(-c2cccnc2)cc1 ZINC000103265723 209250365 /nfs/dbraw/zinc/25/03/65/209250365.db2.gz WUQYXPVWYNKZKO-QFIPXVFZSA-N 0 3 350.893 5.737 1 0 FKAFHN CC(C)CN[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cccnc2)cc1 ZINC000103265724 209251234 /nfs/dbraw/zinc/25/12/34/209251234.db2.gz WUQYXPVWYNKZKO-JOCHJYFZSA-N 0 3 350.893 5.737 1 0 FKAFHN CC(C)(C)N[C@H](c1ccc(Cl)cc1)c1ccc(-c2cccnc2)cc1 ZINC000103265726 222330622 /nfs/dbraw/zinc/33/06/22/222330622.db2.gz ZWPJICWYFDUWEG-NRFANRHFSA-N 0 3 350.893 5.880 1 0 FKAFHN CC(C)(C)N[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cccnc2)cc1 ZINC000103265727 222330313 /nfs/dbraw/zinc/33/03/13/222330313.db2.gz ZWPJICWYFDUWEG-OAQYLSRUSA-N 0 3 350.893 5.880 1 0 FKAFHN CC(C)(C)N[C@H](c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1 ZINC000103265744 222330812 /nfs/dbraw/zinc/33/08/12/222330812.db2.gz DYNMXXYTOFUDLF-NRFANRHFSA-N 0 3 350.893 5.880 1 0 FKAFHN CC(C)(C)N[C@@H](c1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1 ZINC000103265747 222330795 /nfs/dbraw/zinc/33/07/95/222330795.db2.gz DYNMXXYTOFUDLF-OAQYLSRUSA-N 0 3 350.893 5.880 1 0 FKAFHN CN(Cc1ccc(I)cc1)C/C1=C\CCCCCC1 ZINC000169292097 206248881 /nfs/dbraw/zinc/24/88/81/206248881.db2.gz MEBVDVKSUCNCRJ-CHHVJCJISA-N 0 3 369.290 5.004 1 0 FKAFHN O=C1C[C@H](N(Cc2ccccc2)[C@@H]2CCc3ccccc3C2)c2ccccc21 ZINC000169303758 209516100 /nfs/dbraw/zinc/51/61/00/209516100.db2.gz AAEFZAOPNBNCRL-RDGATRHJSA-N 0 3 367.492 5.374 1 0 FKAFHN C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](N)c1ccccc1 ZINC000006202023 207133188 /nfs/dbraw/zinc/13/31/88/207133188.db2.gz ZWMWNOXLPBMYMO-DQAOFOOOSA-N 0 3 358.485 5.141 3 0 FKAFHN C(=C/c1ccccc1)\c1sc([N-]c2ccccc2)n[n+]1-c1ccccc1 ZINC000015974359 220173915 /nfs/dbraw/zinc/17/39/15/220173915.db2.gz PTSQHEQDJSBJCM-WUKNDPDISA-N 0 3 356.474 5.334 3 0 FKAFHN N[C@H](c1csc(NC(=O)Nc2cccc(Cl)c2)n1)C1CCCCC1 ZINC000061896303 212027172 /nfs/dbraw/zinc/02/71/72/212027172.db2.gz QSJGUZXUCAPLTE-HNNXBMFYSA-N 0 3 364.902 5.021 3 0 FKAFHN CC(=O)c1ccc(O[C@]2(C)CCN(Cc3ccc4ccccc4c3)C2)cc1 ZINC000061902703 212026167 /nfs/dbraw/zinc/02/61/67/212026167.db2.gz AJHUMSXXWNOSEE-XMMPIXPASA-N 0 3 359.469 5.086 3 0 FKAFHN CC(C)c1ccc(NC(=O)Nc2nc([C@H](N)C3CCCCC3)cs2)cc1 ZINC000061903175 221135951 /nfs/dbraw/zinc/13/59/51/221135951.db2.gz AQSLRJWHQXZJDW-GOSISDBHSA-N 0 3 372.538 5.491 3 0 FKAFHN CC(C)c1ccc(NC(=O)Nc2nc([C@@H](N)C3CCCCC3)cs2)cc1 ZINC000061903176 205288057 /nfs/dbraw/zinc/28/80/57/205288057.db2.gz AQSLRJWHQXZJDW-SFHVURJKSA-N 0 3 372.538 5.491 3 0 FKAFHN CCCCNC(=O)[C@@]1(C)CCCCN1Cc1ccccc1-c1ccccc1 ZINC000061905303 221137289 /nfs/dbraw/zinc/13/72/89/221137289.db2.gz PVDVAAVHEIHLJO-XMMPIXPASA-N 0 3 364.533 5.015 3 0 FKAFHN CSc1ccc(O[C@]2(C)CCN(Cc3cc4ccccc4o3)C2)cc1 ZINC000061906937 221136639 /nfs/dbraw/zinc/13/66/39/221136639.db2.gz YDATWSJWHAYKPR-OAQYLSRUSA-N 0 3 353.487 5.198 3 0 FKAFHN N[C@@H](c1csc(NC(=O)Nc2ccccc2Cl)n1)C1CCCCC1 ZINC000061906970 212026203 /nfs/dbraw/zinc/02/62/03/212026203.db2.gz WIAMGDCJQDRGIF-OAHLLOKOSA-N 0 3 364.902 5.021 3 0 FKAFHN N[C@H](c1csc(NC(=O)Nc2ccccc2Cl)n1)C1CCCCC1 ZINC000061906971 212027199 /nfs/dbraw/zinc/02/71/99/212027199.db2.gz WIAMGDCJQDRGIF-HNNXBMFYSA-N 0 3 364.902 5.021 3 0 FKAFHN CC(=O)c1ccc(O[C@]2(C)CCN(Cc3csc4ccccc34)C2)cc1 ZINC000061929156 205289590 /nfs/dbraw/zinc/28/95/90/205289590.db2.gz ADFAZDYJGVMZSA-JOCHJYFZSA-N 0 3 365.498 5.147 3 0 FKAFHN CN(C)CCOc1ccc(-c2c3ccccc3sc2-c2ccccc2)cc1 ZINC000061947951 221138181 /nfs/dbraw/zinc/13/81/81/221138181.db2.gz HQDXGLXETMQWFK-UHFFFAOYSA-N 0 3 373.521 6.176 3 0 FKAFHN C(=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1)\Cc1ccccc1 ZINC000100069475 209209593 /nfs/dbraw/zinc/20/95/93/209209593.db2.gz SSKFWBSXNIWCBH-VCHYOVAHSA-N 0 3 368.524 5.150 3 0 in-man FKAFHN