smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Cl)ccc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1 ZINC000061905211 205182911 /nfs/dbraw/zinc/18/29/11/205182911.db2.gz QRQARPFCELYWPL-UHFFFAOYSA-N 0 3 390.940 3.987 3 0 GHAFHN CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1 ZINC000072179753 205317582 /nfs/dbraw/zinc/31/75/82/205317582.db2.gz QQURIRADMQBJKA-UHFFFAOYSA-N 0 3 387.568 3.544 1 0 GHAFHN C[N@@H+]1CCC[C@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3cc([O-])ccc3C2=O)CC1 ZINC000084422484 205393620 /nfs/dbraw/zinc/39/36/20/205393620.db2.gz PMYYPYVHWPSRJF-UWJYYQICSA-N 0 3 399.922 3.774 1 0 GHAFHN C[N@H+]1CCC[C@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3cc([O-])ccc3C2=O)CC1 ZINC000084422484 205393625 /nfs/dbraw/zinc/39/36/25/205393625.db2.gz PMYYPYVHWPSRJF-UWJYYQICSA-N 0 3 399.922 3.774 1 0 GHAFHN CC(=O)Nc1cccc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1 ZINC000084670564 205397650 /nfs/dbraw/zinc/39/76/50/205397650.db2.gz UBJXBDQGSWUCNT-UHFFFAOYSA-N 0 3 385.537 3.618 1 0 GHAFHN CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccccc3)CC[C@@H]12 ZINC000169309773 136197208 /nfs/dbraw/zinc/19/72/08/136197208.db2.gz KIOLUKGHLOUGFU-SFTDATJTSA-N 0 3 375.516 3.777 1 0 GHAFHN CN1CCC=C([C@H]2CN(C(=S)Nc3ccc(Cl)cc3Cl)CCO2)C1 ZINC000040834261 205072355 /nfs/dbraw/zinc/07/23/55/205072355.db2.gz AJQMZYILDVZKNE-MRXNPFEDSA-N 0 3 386.348 3.653 1 0 GHAFHN CCn1c2ccncc2c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc21 ZINC000040880840 205074761 /nfs/dbraw/zinc/07/47/61/205074761.db2.gz KHDTUSSAIHNYFL-UHFFFAOYSA-N 0 3 393.468 3.865 1 0 GHAFHN CC1(C)Oc2cc(CN3C4CC5CC3CC(C4)O5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 ZINC000058538380 205176587 /nfs/dbraw/zinc/17/65/87/205176587.db2.gz KELDZFKBKQRPFY-NTRNGXRESA-N 0 3 399.531 3.702 1 0 GHAFHN Cc1ccc(-n2cccn2)c(CN2CCC(CO)(C[C@H]3CCCCO3)CC2)c1 ZINC000012835698 204455470 /nfs/dbraw/zinc/45/54/70/204455470.db2.gz PUMWKPFXIIGNSJ-OAQYLSRUSA-N 0 3 383.536 3.714 1 0 GHAFHN Cc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CCN(C)C)C4=O)c3[nH]2)cc1 ZINC000028825801 204882186 /nfs/dbraw/zinc/88/21/86/204882186.db2.gz GDWVLPZGPFHWEB-UHFFFAOYSA-N 0 3 398.466 3.849 1 0 GHAFHN O=C(CN1CCC[C@H]1C(c1ccccc1)c1ccccc1)N1CCSCC1 ZINC000045320462 205094806 /nfs/dbraw/zinc/09/48/06/205094806.db2.gz IWSUZEGBCXDFOL-NRFANRHFSA-N 0 3 380.557 3.858 1 0 GHAFHN CC(C)[C@H](N)C(=O)N1CCc2c3cc(Cl)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000045387947 205095095 /nfs/dbraw/zinc/09/50/95/205095095.db2.gz FRXODPNPSMUHSR-FPOVZHCZSA-N 0 3 397.906 3.984 1 0 GHAFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4[nH]c(=O)ccc34)CC2)n1 ZINC000064560537 136156886 /nfs/dbraw/zinc/15/68/86/136156886.db2.gz UDWKRMGZWDOVJB-UHFFFAOYSA-N 0 3 398.510 3.749 1 0 GHAFHN N=C1N[C@@H](c2ccc(Cl)cc2)NC2=C1[C@@H]1CCCN1C(=O)N2c1ccccc1 ZINC000169303993 136197136 /nfs/dbraw/zinc/19/71/36/136197136.db2.gz QMBNMXGAXLLOAF-QFBILLFUSA-N 0 3 393.878 3.825 1 0 GHAFHN Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CCN(C(C)C)C2)cc1 ZINC000072123247 205306909 /nfs/dbraw/zinc/30/69/09/205306909.db2.gz WWWTVBVPLAQHEV-HXUWFJFHSA-N 0 3 376.504 3.889 1 0 GHAFHN C[N@@H+]1CCC[C@@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3cc([O-])ccc3C2=O)CC1 ZINC000084422486 205393499 /nfs/dbraw/zinc/39/34/99/205393499.db2.gz PMYYPYVHWPSRJF-UTKZUKDTSA-N 0 3 399.922 3.774 1 0 GHAFHN C[N@H+]1CCC[C@@H](N2N[C@@H](Cc3ccc(Cl)cc3)c3cc([O-])ccc3C2=O)CC1 ZINC000084422486 205393502 /nfs/dbraw/zinc/39/35/02/205393502.db2.gz PMYYPYVHWPSRJF-UTKZUKDTSA-N 0 3 399.922 3.774 1 0 GHAFHN Fc1ccc(N2CCN(CC[C@H]3CC[C@H](Nc4ncccn4)CC3)CC2)cc1 ZINC000100803009 136189290 /nfs/dbraw/zinc/18/92/90/136189290.db2.gz FANDJZBJYJYKGY-PUZFROQSSA-N 0 3 383.515 3.799 1 0 GHAFHN COc1ccc(-c2ccc(C(=O)Nc3ccc(N4CCNCC4)cc3)o2)cc1 ZINC000084617209 536896183 /nfs/dbraw/zinc/89/61/83/536896183.db2.gz DYJGGYMCCGHJMT-UHFFFAOYSA-N 0 3 377.444 3.617 1 0 GHAFHN COC(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1 ZINC000028635848 204878788 /nfs/dbraw/zinc/87/87/88/204878788.db2.gz XPNZBHKTKPGITL-WMZHIEFXSA-N 0 3 399.918 3.754 1 0 GHAFHN C[C@@H]1CNC[C@H](C)N1C(=O)c1cn2c3c1cccc3OC[C@H]2C1CCCCC1 ZINC000058487729 205176142 /nfs/dbraw/zinc/17/61/42/205176142.db2.gz RECWZMXRXCPHSX-YRNRMSPPSA-N 0 3 381.520 3.978 1 0 GHAFHN O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2ccccc2)n1 ZINC000096269635 136186075 /nfs/dbraw/zinc/18/60/75/136186075.db2.gz GOHJKCRHNWMRCD-UHFFFAOYSA-N 0 3 379.489 3.549 1 0 GHAFHN CC(C)[C@@H](N)C(=O)N1CCc2c3cc(Cl)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000045336837 205095245 /nfs/dbraw/zinc/09/52/45/205095245.db2.gz FRXODPNPSMUHSR-CTNGQTDRSA-N 0 3 397.906 3.984 1 0 GHAFHN CC(C)[C@H](N)C(=O)N1CCc2c3cc(Cl)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000045387950 205096174 /nfs/dbraw/zinc/09/61/74/205096174.db2.gz FRXODPNPSMUHSR-PZJWPPBQSA-N 0 3 397.906 3.984 1 0 GHAFHN COc1ccccc1CN1CCCC2(CCN(C(=O)c3c(C)noc3C)CC2)C1 ZINC000004238059 204034250 /nfs/dbraw/zinc/03/42/50/204034250.db2.gz NMBOOPMACFYVES-UHFFFAOYSA-N 0 3 397.519 3.818 1 0 GHAFHN C[C@@H](NC[C@@H]1CCc2ccccc2S(=O)(=O)N1)c1cccc2ccccc21 ZINC000072106316 205303528 /nfs/dbraw/zinc/30/35/28/205303528.db2.gz JNXDWXIYTHBTJB-APWZRJJASA-N 0 3 380.513 3.784 1 0 GHAFHN CCC(=O)N1c2c(ccc(OC)c2[O-])[C@]23CC[N@H+]4CCC[C@](CC)(CC[C@@H]12)[C@@H]43 ZINC000028538823 291131583 /nfs/dbraw/zinc/13/15/83/291131583.db2.gz NYXFTFFBMCPHRW-ULLYJBBUSA-N 0 3 384.520 3.822 1 0 biogenic,in-vitro GHAFHN CCC(=O)N1c2c(ccc(OC)c2[O-])[C@]23CC[N@@H+]4CCC[C@](CC)(CC[C@@H]12)[C@@H]43 ZINC000028538823 291131584 /nfs/dbraw/zinc/13/15/84/291131584.db2.gz NYXFTFFBMCPHRW-ULLYJBBUSA-N 0 3 384.520 3.822 1 0 biogenic,in-vitro GHAFHN c1nn(-c2ccccc2)c2c1[C@@H](CCN1CCN(c3ccccc3)CC1)OCC2 ZINC000148174066 136193072 /nfs/dbraw/zinc/19/30/72/136193072.db2.gz VSKVHXRZGHIJJW-XMMPIXPASA-N 0 3 388.515 3.698 1 0 GHAFHN N=C1N[C@@H](c2ccc(Cl)cc2)NC2=C1[C@H]1CCCN1C(=O)N2c1ccccc1 ZINC000195176887 136202488 /nfs/dbraw/zinc/20/24/88/136202488.db2.gz QMBNMXGAXLLOAF-VQIMIIECSA-N 0 3 393.878 3.825 1 0 GHAFHN FC(F)(F)c1cc(Br)cc(Br)c1NC1=NCCN1 ZINC000027560139 204858023 /nfs/dbraw/zinc/85/80/23/204858023.db2.gz XVKIWKUBZBAGIX-UHFFFAOYSA-N 0 3 386.997 3.602 1 0 GHAFHN O=C1O[C@]2(CN1c1ccc3occ(Br)c3c1)CN1CCC2CC1 ZINC000036079925 205003641 /nfs/dbraw/zinc/00/36/41/205003641.db2.gz BSLJTEKAJGEMHJ-KRWDZBQOSA-N 0 3 377.238 3.616 1 0 GHAFHN CCCNCC(=O)Nc1ccc([C@H]2NC(=O)[C@H](C(C)C)c3ccccc32)cc1 ZINC000039219684 205040439 /nfs/dbraw/zinc/04/04/39/205040439.db2.gz UAZBVVKDHRCJBX-FGZHOGPDSA-N 0 3 379.504 3.584 1 0 GHAFHN CCN(CC)CCOc1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O ZINC000049050561 205125878 /nfs/dbraw/zinc/12/58/78/205125878.db2.gz HOQTXEAKDQLKNF-UHFFFAOYSA-N 0 3 388.471 3.658 1 0 GHAFHN CCN1CCC(Nc2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049088536 205126159 /nfs/dbraw/zinc/12/61/59/205126159.db2.gz XEDRPMHGWQSYFG-UHFFFAOYSA-N 0 3 399.498 3.833 1 0 GHAFHN CN1CN(c2ccccc2)C2(CCN(Cc3coc4ccccc34)CC2)C1=O ZINC000053246854 205135231 /nfs/dbraw/zinc/13/52/31/205135231.db2.gz LPZBJVXNLCRBGB-UHFFFAOYSA-N 0 3 375.472 3.704 1 0 GHAFHN COC(=O)c1cc2c(s1)C[C@@H](OC)OC21CCN(Cc2ccccc2)CC1 ZINC000084708491 205399407 /nfs/dbraw/zinc/39/94/07/205399407.db2.gz RMYCNPMGUHXJAX-IBGZPJMESA-N 0 3 387.501 3.571 1 0 GHAFHN CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000101505844 136189814 /nfs/dbraw/zinc/18/98/14/136189814.db2.gz UKTPIKKOBBTSDN-IZAXUBKRSA-N 0 3 392.975 3.682 1 0 GHAFHN CN(c1nc(C(=O)Nc2ccccc2N2CCNCC2)cs1)c1ccccc1 ZINC000096269633 536302542 /nfs/dbraw/zinc/30/25/42/536302542.db2.gz KVWPVNNATUQLIH-UHFFFAOYSA-N 0 3 393.516 3.573 1 0 GHAFHN Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCCN3CCCCCC3)c2)on1 ZINC000007005351 204229573 /nfs/dbraw/zinc/22/95/73/204229573.db2.gz LCCLRTDVEQNHOH-UHFFFAOYSA-N 0 3 391.537 3.503 3 0 GHAFHN C[C@H](c1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1)N(C)C ZINC000040954039 205076053 /nfs/dbraw/zinc/07/60/53/205076053.db2.gz YMYBQATUAYDJCL-CYBMUJFWSA-N 0 3 376.439 3.802 1 0 GHAFHN COc1cccc(OC)c1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000100085760 136189003 /nfs/dbraw/zinc/18/90/03/136189003.db2.gz NYWPLIFCHQRPAI-WGSAOQKQSA-N 0 3 381.520 3.947 1 0 GHAFHN COc1cc2oc(Cc3cccc(C[NH+]4CCCCC4)c3)c([O-])c2cc1OC ZINC000040897932 205074626 /nfs/dbraw/zinc/07/46/26/205074626.db2.gz RCIHCHNFFIUBJL-JOCHJYFZSA-N 0 3 381.472 3.876 1 0 GHAFHN O=C(NCCN1CCN([C@H]2CCCCc3ccccc32)CC1)c1ccccc1 ZINC000028089252 207334305 /nfs/dbraw/zinc/33/43/05/207334305.db2.gz PIJKZIPNMQLLIJ-QHCPKHFHSA-N 0 3 377.532 3.502 1 0 GHAFHN CCOc1ccc(N2CCC3(CCN(Cc4ncccc4C)CC3)C2=O)cc1 ZINC000096286141 208301580 /nfs/dbraw/zinc/30/15/80/208301580.db2.gz KLRMAKIRJONIMW-UHFFFAOYSA-N 0 3 379.504 3.808 1 0 GHAFHN COc1ccc2c(c1)[C@@H](NCCN1[C@H](C)CCC[C@@H]1C)c1cccnc1CO2 ZINC000026835845 207319387 /nfs/dbraw/zinc/31/93/87/207319387.db2.gz DBBOGONHTQGPCF-MFEFFIJZSA-N 0 3 381.520 3.925 1 0 GHAFHN O=c1ccc2cc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)ccc2[nH]1 ZINC000084758529 208098919 /nfs/dbraw/zinc/09/89/19/208098919.db2.gz PASLSFSGVWSSPM-UHFFFAOYSA-N 0 3 395.532 3.501 1 0 GHAFHN COc1cc(OC)c2c(=O)cc(-c3ccc(OC4CCN(C)CC4)cc3)oc2c1 ZINC000169349817 208732153 /nfs/dbraw/zinc/73/21/53/208732153.db2.gz HCJVWFUWKCLTND-UHFFFAOYSA-N 0 3 395.455 3.950 1 0 GHAFHN N=C(Nc1ccc2c(c1)CCC(=O)N2CCN1CCCCC1)c1cccs1 ZINC000073159835 136171460 /nfs/dbraw/zinc/17/14/60/136171460.db2.gz HWSJKPFDKFYFPU-UHFFFAOYSA-N 0 3 382.533 3.951 1 0 GHAFHN NC(=O)C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040919200 581098917 /nfs/dbraw/zinc/09/89/17/581098917.db2.gz CJHALXUVAOMHMH-UHFFFAOYSA-N 0 3 397.500 3.665 1 0 GHAFHN O=C(c1ccco1)N(C1CCN(CCc2ccccc2)CC1)N1CCCCC1 ZINC000000837990 206326093 /nfs/dbraw/zinc/32/60/93/206326093.db2.gz DRRKXLPUGWBKGJ-UHFFFAOYSA-N 0 3 381.520 3.830 1 0 GHAFHN O[C@H]1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1 ZINC000013864097 207003331 /nfs/dbraw/zinc/00/33/31/207003331.db2.gz FEMKPVDHFCRPKA-NRFANRHFSA-N 0 3 389.543 3.703 1 0 GHAFHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000058581502 208181259 /nfs/dbraw/zinc/18/12/59/208181259.db2.gz HXVJLJGKXKSYGS-UHFFFAOYSA-N 0 3 377.532 3.775 1 0 GHAFHN Clc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1 ZINC000096270786 136186047 /nfs/dbraw/zinc/18/60/47/136186047.db2.gz HYXWNQUIORDRPW-UHFFFAOYSA-N 0 3 390.878 3.521 3 0 GHAFHN CN(CC[C@H]1CN(C)C(=S)c2cc(Cl)cnc2O1)Cc1ccccc1 ZINC000026279147 207311711 /nfs/dbraw/zinc/31/17/11/207311711.db2.gz ZCGPUWYUVXETLU-INIZCTEOSA-N 0 3 375.925 3.625 1 0 GHAFHN CC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(CC)CCN2C(=O)[C@@H](N)Cc1ccccc1 ZINC000028755602 207347847 /nfs/dbraw/zinc/34/78/47/207347847.db2.gz KCOLUCBEDAWHHB-GIQJJWITSA-N 0 3 392.543 3.793 1 0 GHAFHN COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000029462503 207362848 /nfs/dbraw/zinc/36/28/48/207362848.db2.gz FBRIOROCXYLFJJ-UHFFFAOYSA-N 0 3 391.874 3.921 1 0 GHAFHN CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2 ZINC000000538018 206307783 /nfs/dbraw/zinc/30/77/83/206307783.db2.gz RFXHBILZLMJCSN-JLYLLQBASA-N 0 3 393.531 3.862 1 0 in-man GHAFHN CC(C)(O)CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000028014465 207333802 /nfs/dbraw/zinc/33/38/02/207333802.db2.gz MADZLKNNJUPKCX-RBBKRZOGSA-N 0 3 386.486 3.930 1 0 GHAFHN CN1CCN(CCCn2c(COc3cccc(Cl)c3)nc3ccccc32)CC1 ZINC000029131310 207355845 /nfs/dbraw/zinc/35/58/45/207355845.db2.gz ITTWQYMSQAHDIB-UHFFFAOYSA-N 0 3 398.938 3.906 1 0 GHAFHN COc1cc2c(Cc3ccc4c(c3)OCO4)ncc(C3=CCCN3)c2cc1OC ZINC000140840878 208148911 /nfs/dbraw/zinc/14/89/11/208148911.db2.gz SVNQIVFMLUHZED-UHFFFAOYSA-N 0 3 390.439 3.906 1 0 GHAFHN COc1ccc(-c2ccc3c(n[nH]c3-c3ccc(N4CCNCC4)cc3)n2)cc1 ZINC000073129808 536897054 /nfs/dbraw/zinc/89/70/54/536897054.db2.gz HRNIERYISAXUTJ-UHFFFAOYSA-N 0 3 385.471 3.710 1 0 GHAFHN CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCCC2)cc1 ZINC000049046390 581091732 /nfs/dbraw/zinc/09/17/32/581091732.db2.gz HUSMMHLJUIXAQJ-OALUTQOASA-N 0 3 376.566 3.764 1 0 GHAFHN COCC(=O)N(c1ccccc1F)[C@@H]1CCN(CCc2ccccc2)C[C@@H]1C ZINC000026725232 207317711 /nfs/dbraw/zinc/31/77/11/207317711.db2.gz KFFVAOMYIKQBDN-GHTZIAJQSA-N 0 3 384.495 3.758 1 0 GHAFHN CCCCCC(=O)O[C@H]1C=C[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1 ZINC000027651844 207328520 /nfs/dbraw/zinc/32/85/20/207328520.db2.gz JNVLNVAROXVOCX-LTMIRXACSA-N 0 3 385.504 3.982 1 0 GHAFHN CCCC1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1 ZINC000028388112 207340889 /nfs/dbraw/zinc/34/08/89/207340889.db2.gz PEEUFKOCRYUIOD-UHFFFAOYSA-N 0 3 391.581 3.664 1 0 GHAFHN N[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1c1ccc(Cl)cc1Cl ZINC000028899448 207350463 /nfs/dbraw/zinc/35/04/63/207350463.db2.gz QNVPHHIXMGIKDT-RDJZCZTQSA-N 0 3 382.266 3.769 1 0 GHAFHN COc1ccc2c(c1)c(CCN1CCCCC1)cn2S(=O)(=O)c1ccccc1 ZINC000013864756 207002529 /nfs/dbraw/zinc/00/25/29/207002529.db2.gz QGHQLNRTTLQPIO-UHFFFAOYSA-N 0 3 398.528 3.915 1 0 GHAFHN CC(=O)NCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1 ZINC000026188586 207309851 /nfs/dbraw/zinc/30/98/51/207309851.db2.gz IPZCCJMEYRVANJ-RBBKRZOGSA-N 0 3 385.458 3.801 1 0 GHAFHN COc1ccc(C2CCN(CCN3CCOc4ccccc43)CC2)cc1OC ZINC000066098885 207877847 /nfs/dbraw/zinc/87/78/47/207877847.db2.gz CNSNHQYINIOGJV-UHFFFAOYSA-N 0 3 382.504 3.782 1 0 GHAFHN COc1cc(/C=C/CN2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)ccc1O ZINC000015063380 221327418 /nfs/dbraw/zinc/32/74/18/221327418.db2.gz PLGWBVYGQNSTOJ-BWDYHRDRSA-N 0 3 382.460 3.719 1 0 GHAFHN COc1cc(/C=C/CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)ccc1O ZINC000015063379 221327986 /nfs/dbraw/zinc/32/79/86/221327986.db2.gz PLGWBVYGQNSTOJ-ROVVAWJSSA-N 0 3 382.460 3.719 1 0 GHAFHN CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)C[C@@H]2c1ccccc1 ZINC000027107613 207322813 /nfs/dbraw/zinc/32/28/13/207322813.db2.gz IZAMFSLQLARSMP-GOSISDBHSA-N 0 3 387.863 3.810 1 0 GHAFHN Cc1ccc(C(=O)NCCN2CCN([C@@H]3CCCCc4ccccc43)CC2)cc1 ZINC000028089421 207334779 /nfs/dbraw/zinc/33/47/79/207334779.db2.gz FBMOZUSODDNNRM-XMMPIXPASA-N 0 3 391.559 3.810 1 0 GHAFHN Cc1noc2c1C(=O)C[C@H](CN1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000028948427 207351959 /nfs/dbraw/zinc/35/19/59/207351959.db2.gz YVVDXXSBUJWADQ-ZDUSSCGKSA-N 0 3 383.423 3.888 1 0 GHAFHN CN(C)CCNC(=O)c1cccc2ccc(-c3ccc(Br)cc3)nc21 ZINC000001613460 206387324 /nfs/dbraw/zinc/38/73/24/206387324.db2.gz IBIGCECAQXXJGE-UHFFFAOYSA-N 0 3 398.304 3.956 1 0 GHAFHN O=C1NC(=O)C(c2cccc3ccsc32)=C1c1cn2c3c1cccc3CNCC2 ZINC000028120044 207335093 /nfs/dbraw/zinc/33/50/93/207335093.db2.gz FBVOMJUDISSGGD-UHFFFAOYSA-N 0 3 399.475 3.526 1 0 GHAFHN CN(C)CCOC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1 ZINC000011495136 206825569 /nfs/dbraw/zinc/82/55/69/206825569.db2.gz RTRLUTZEDOHDFB-UHFFFAOYSA-N 0 3 391.515 3.776 1 0 GHAFHN O=C1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](C[C@@H]1c1ccccc1)[C@@]42CCN3C1CC1 ZINC000026831432 207320045 /nfs/dbraw/zinc/32/00/45/207320045.db2.gz MVZKERAUBQBCCU-NDPZIEMXSA-N 0 3 387.479 3.557 1 0 GHAFHN O=C1Nc2c(cccc2N2CCNCC2)C(c2ccccc2)=N[C@H]1c1ccccc1 ZINC000095594657 136182568 /nfs/dbraw/zinc/18/25/68/136182568.db2.gz TUUFXFWVAUSILG-QHCPKHFHSA-N 0 3 396.494 3.627 1 0 GHAFHN O=C([C@H]1CC12CCN(c1ccccc1)CC2)N1CCN(C2CCCCC2)CC1 ZINC000103243004 136191036 /nfs/dbraw/zinc/19/10/36/136191036.db2.gz XVMUYUWMOBMPFR-JOCHJYFZSA-N 0 3 381.564 3.770 1 0 GHAFHN COc1cc2c(cc1OC)CN(C(=O)[C@H](NCc1ccccc1)C(C)(C)C)CC2 ZINC000013588127 206982834 /nfs/dbraw/zinc/98/28/34/206982834.db2.gz SKPVBSAZFYVNSU-QFIPXVFZSA-N 0 3 396.531 3.793 1 0 GHAFHN Brc1ccc2ccn(CCN3CCCN4CCCC[C@@H]4C3)c2c1 ZINC000022939993 207267085 /nfs/dbraw/zinc/26/70/85/207267085.db2.gz QGGWYWMTWPTIQS-GOSISDBHSA-N 0 3 376.342 3.964 1 0 GHAFHN CN1CCC(N2c3ccc(F)cc3C(c3ccccc3Cl)=NCC2=O)CC1 ZINC000027764055 207330621 /nfs/dbraw/zinc/33/06/21/207330621.db2.gz FSZXEZOVWQKKHQ-UHFFFAOYSA-N 0 3 385.870 3.757 1 0 GHAFHN COc1ccc([C@H]2[C@H]3C[C@H](N(C)C)c4ccc(OC)cc4C3=NN2C(C)=O)cc1 ZINC000028636124 207345362 /nfs/dbraw/zinc/34/53/62/207345362.db2.gz NFJZSMOSWDCURE-FUDKSRODSA-N 0 3 393.487 3.634 1 0 GHAFHN CC(=O)SCCC(=O)NCCCNc1c2ccccc2nc2c1CCCC2 ZINC000084670341 208095187 /nfs/dbraw/zinc/09/51/87/208095187.db2.gz PGJQQPKQOLUVLK-UHFFFAOYSA-N 0 3 385.533 3.702 1 0 GHAFHN Cc1cccc(Cl)c1Nc1nc2ccc(N3CCNCC3)cc2n2cncc12 ZINC000013860323 207002291 /nfs/dbraw/zinc/00/22/91/207002291.db2.gz YRKWUGDRKCJCON-UHFFFAOYSA-N 0 3 392.894 3.998 1 0 GHAFHN CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)C[C@H]2c1ccccc1 ZINC000027107617 207322715 /nfs/dbraw/zinc/32/27/15/207322715.db2.gz IZAMFSLQLARSMP-SFHVURJKSA-N 0 3 387.863 3.810 1 0 GHAFHN CN1CCC(N2c3c(Cl)cccc3C(c3ccccc3F)=NCC2=O)CC1 ZINC000027767424 207330012 /nfs/dbraw/zinc/33/00/12/207330012.db2.gz NPCUBVJVWHDFMU-UHFFFAOYSA-N 0 3 385.870 3.757 1 0 GHAFHN Cc1ccc(NC(=O)c2nc(N3CCCN(C)CC3)ccc2Cl)cc1F ZINC000084687972 208095432 /nfs/dbraw/zinc/09/54/32/208095432.db2.gz JSGJLMNESNGBCA-UHFFFAOYSA-N 0 3 376.863 3.577 1 0 GHAFHN Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2O)cc1 ZINC000027745421 207330675 /nfs/dbraw/zinc/33/06/75/207330675.db2.gz YEBLWDYGNJGSHY-RBUKOAKNSA-N 0 3 390.936 3.751 1 0 GHAFHN CCc1ccc2c(c1)oc(=O)c1c2CCN(CCN2CC3CCC(CC3)C2)C1 ZINC000027746339 207330911 /nfs/dbraw/zinc/33/09/11/207330911.db2.gz KOMZDRBCLUTVAK-UHFFFAOYSA-N 0 3 380.532 3.836 1 0 GHAFHN COc1cc2ncnc(N3CCN([C@@H](C)c4ccccc4)CC3)c2cc1OC ZINC000028824583 207349439 /nfs/dbraw/zinc/34/94/39/207349439.db2.gz IYEYFZMBKDLGTM-INIZCTEOSA-N 0 3 378.476 3.530 1 0 GHAFHN COc1cc(N)c(Cl)cc1NC(=O)C1CCN(Cc2ccsc2)CC1 ZINC000029468581 207362061 /nfs/dbraw/zinc/36/20/61/207362061.db2.gz MCKPLAWTTWTKMS-UHFFFAOYSA-N 0 3 379.913 3.843 1 0 GHAFHN COc1cccc(OC)c1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000100085804 136188928 /nfs/dbraw/zinc/18/89/28/136188928.db2.gz NYWPLIFCHQRPAI-KDURUIRLSA-N 0 3 381.520 3.947 1 0 GHAFHN CCOC(=O)Nc1cc2c(c(N)n1)N=C(CN(C)c1ccc(Cl)cc1)CN2 ZINC000025995029 207308852 /nfs/dbraw/zinc/30/88/52/207308852.db2.gz WFGUUZFDPSFSLK-UHFFFAOYSA-N 0 3 388.859 3.520 1 0 GHAFHN CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cnc2cc(Cl)c(F)cc2c1[O-] ZINC000026392636 207313105 /nfs/dbraw/zinc/31/31/05/207313105.db2.gz YOMYXCMCBHWENA-GFCCVEGCSA-N 0 3 381.879 3.561 1 0 GHAFHN CC[C@]12C=C[C@@H](CC(C)=O)N3CC[C@@]4(c5ccccc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000084615661 208092639 /nfs/dbraw/zinc/09/26/39/208092639.db2.gz JRXQFQWABJSNMW-GRYKHCQJSA-N 0 3 392.499 3.569 1 0 GHAFHN O=c1ccoc2ccc(-c3nnc(N4CCC(N5CCCCC5)CC4)s3)cc12 ZINC000084634124 211171965 /nfs/dbraw/zinc/17/19/65/211171965.db2.gz PNZDIUZVTSJTRC-UHFFFAOYSA-N 0 3 396.516 3.766 1 0 GHAFHN O=C(c1cnccn1)N1CCC2(CN(C(c3ccccc3)c3ccccc3)C2)CC1 ZINC000003955819 209456730 /nfs/dbraw/zinc/45/67/30/209456730.db2.gz PQYPOYDZKJZZNV-UHFFFAOYSA-N 0 3 398.510 3.804 1 0 GHAFHN NCCn1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1=O ZINC000005808456 209232410 /nfs/dbraw/zinc/23/24/10/209232410.db2.gz RGHBZBPTJLDUKC-UHFFFAOYSA-N 0 3 396.494 3.606 1 0 GHAFHN CCOc1ccc2nc(CN3CCN(C4CCCCC4)[C@@H](CCO)C3)ccc2c1 ZINC000020598625 210350015 /nfs/dbraw/zinc/35/00/15/210350015.db2.gz YBZCGBRNKJHPAM-QFIPXVFZSA-N 0 3 397.563 3.835 1 0 GHAFHN COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1 ZINC000013450671 210061040 /nfs/dbraw/zinc/06/10/40/210061040.db2.gz KIGPLKABIFRXMD-VQIMIIECSA-N 0 3 382.504 3.574 1 0 GHAFHN CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl ZINC000013553236 210066958 /nfs/dbraw/zinc/06/69/58/210066958.db2.gz DCJWAUUNGWWIFD-KUHUBIRLSA-N 0 3 387.911 3.641 1 0 GHAFHN O=c1[nH]c(-c2ccc(F)cc2)c(CCCN2CCN(c3ccccc3)CC2)o1 ZINC000026294411 209243170 /nfs/dbraw/zinc/24/31/70/209243170.db2.gz RUDVNLIUODSIIS-UHFFFAOYSA-N 0 3 381.451 3.529 1 0 GHAFHN Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccccc3)c(=O)oc21 ZINC000095584218 211280600 /nfs/dbraw/zinc/28/06/00/211280600.db2.gz PBXBHYYEJJQPEZ-UHFFFAOYSA-N 0 3 392.455 3.827 1 0 GHAFHN CC(C)(N)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc(F)cc2)C1 ZINC000072109033 211069062 /nfs/dbraw/zinc/06/90/62/211069062.db2.gz ZJQOMUFAPNLITL-UHFFFAOYSA-N 0 3 393.466 3.512 1 0 GHAFHN NCc1ccncc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066103203 211002467 /nfs/dbraw/zinc/00/24/67/211002467.db2.gz JKNFQSCHMHWAQV-QFIPXVFZSA-N 0 3 398.514 3.891 1 0 GHAFHN O=C(Nc1ccc(N2CCNCC2)cc1)c1cc(-c2ccc(Cl)cc2)on1 ZINC000084616903 136175027 /nfs/dbraw/zinc/17/50/27/136175027.db2.gz NQRMAIQQUZVZOY-UHFFFAOYSA-N 0 3 382.851 3.657 1 0 GHAFHN CO[C@@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1 ZINC000072118740 211070103 /nfs/dbraw/zinc/07/01/03/211070103.db2.gz HYVLLMHHSJIFSU-QHCPKHFHSA-N 0 3 389.499 3.909 1 0 GHAFHN Clc1cccc2c1C[C@@H]2CCN1CCN(c2cccc3c2OCCO3)CC1 ZINC000013743681 210088177 /nfs/dbraw/zinc/08/81/77/210088177.db2.gz QFPINXSNMPERFF-INIZCTEOSA-N 0 3 384.907 3.963 1 0 GHAFHN COc1cccc(N2CCN(CCCC(=O)Nc3ccc(F)cc3F)CC2)c1 ZINC000028647152 209242883 /nfs/dbraw/zinc/24/28/83/209242883.db2.gz XCEFMYDYCNYFIX-UHFFFAOYSA-N 0 3 389.446 3.514 1 0 GHAFHN CCOc1ccc2c(c1)[nH]c1c(c2=NNS(=O)(=O)c2ccccc2)CCCC1 ZINC000071341695 211047683 /nfs/dbraw/zinc/04/76/83/211047683.db2.gz CIHQMWXACUCYMF-UHFFFAOYSA-N 0 3 397.500 3.818 1 0 GHAFHN CCOc1ccc2c(c1)nc1c(c2NNS(=O)(=O)c2ccccc2)CCCC1 ZINC000071341695 211047689 /nfs/dbraw/zinc/04/76/89/211047689.db2.gz CIHQMWXACUCYMF-UHFFFAOYSA-N 0 3 397.500 3.818 1 0 GHAFHN CCN[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1 ZINC000095586363 211281044 /nfs/dbraw/zinc/28/10/44/211281044.db2.gz AEJOTVGHCRQIAC-LJQANCHMSA-N 0 3 393.878 3.860 1 0 GHAFHN N[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1 ZINC000095586402 211280428 /nfs/dbraw/zinc/28/04/28/211280428.db2.gz MZNGIVDQGHKNNT-MRXNPFEDSA-N 0 3 399.376 3.575 1 0 GHAFHN COc1cc(OC)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1 ZINC000066251248 211002708 /nfs/dbraw/zinc/00/27/08/211002708.db2.gz OREPPBSXRWEVOL-UHFFFAOYSA-N 0 3 388.537 3.677 1 0 GHAFHN COc1ccc(CC2(CO)CCN(Cc3nc4ccccc4nc3C)CC2)cc1 ZINC000014972027 210136146 /nfs/dbraw/zinc/13/61/46/210136146.db2.gz PFNVHKBBOHGDTF-UHFFFAOYSA-N 0 3 391.515 3.764 1 0 GHAFHN C=CC(=O)NC1=CC=C2N=CNC(=Nc3ccc(OCc4ccccc4)cc3)[C@H]21 ZINC000049538659 581095134 /nfs/dbraw/zinc/09/51/34/581095134.db2.gz UKNWFYOHYKRONV-JOCHJYFZSA-N 0 3 384.439 3.818 1 0 GHAFHN CCCCNCC(=O)Nc1ccc([C@@H]2NC(=O)C(C)(C)c3ccccc32)cc1 ZINC000033823685 209244051 /nfs/dbraw/zinc/24/40/51/209244051.db2.gz MGIRIOOCTAFDIA-NRFANRHFSA-N 0 3 379.504 3.512 1 0 GHAFHN Cc1ccc(-n2cccn2)c(CN2CCC(CO)(C[C@@H]3CCCCO3)CC2)c1 ZINC000012835695 210017171 /nfs/dbraw/zinc/01/71/71/210017171.db2.gz PUMWKPFXIIGNSJ-NRFANRHFSA-N 0 3 383.536 3.714 1 0 GHAFHN COc1ccc(S(=O)(=O)[N-]c2ccc3[nH]cc(C[C@H]4CCC[N@@H+]4C)c3c2)cc1 ZINC000013607575 210072894 /nfs/dbraw/zinc/07/28/94/210072894.db2.gz YWZXVSGZOKGKHU-QGZVFWFLSA-N 0 3 399.516 3.614 1 0 GHAFHN COc1ccc(S(=O)(=O)[N-]c2ccc3[nH]cc(C[C@H]4CCC[N@H+]4C)c3c2)cc1 ZINC000013607575 210072899 /nfs/dbraw/zinc/07/28/99/210072899.db2.gz YWZXVSGZOKGKHU-QGZVFWFLSA-N 0 3 399.516 3.614 1 0 GHAFHN COc1c2ccoc2c(OC)c(OCCCN2CCCCC2)c1NC(C)=O ZINC000001845006 209341415 /nfs/dbraw/zinc/34/14/15/209341415.db2.gz XUECTFCVTKVOCI-UHFFFAOYSA-N 0 3 376.453 3.663 1 0 GHAFHN COC(=O)c1ccc2c(c1)c1c(n2CCCN2C[C@@H](C)O[C@@H](C)C2)CCCC1 ZINC000073169233 211125742 /nfs/dbraw/zinc/12/57/42/211125742.db2.gz GGDCVBKOCBRZDT-CALCHBBNSA-N 0 3 384.520 3.806 1 0 GHAFHN N[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@@H]1c1ccc(Cl)cc1Cl ZINC000014958666 210134496 /nfs/dbraw/zinc/13/44/96/210134496.db2.gz QNVPHHIXMGIKDT-WBVHZDCISA-N 0 3 382.266 3.769 1 0 GHAFHN C[C@@H](NC[C@H]1CCc2ccccc2S(=O)(=O)N1)c1cccc2ccccc21 ZINC000072106317 222205941 /nfs/dbraw/zinc/20/59/41/222205941.db2.gz JNXDWXIYTHBTJB-VQIMIIECSA-N 0 3 380.513 3.784 1 0 GHAFHN CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1Cl ZINC000013553232 210066475 /nfs/dbraw/zinc/06/64/75/210066475.db2.gz DCJWAUUNGWWIFD-LIRRHRJNSA-N 0 3 387.911 3.641 1 0 GHAFHN O=C1Nc2cccc3c2[C@@]1(CCCN1CCN(c2ccccc2)CC1)CCC3 ZINC000013531240 210065627 /nfs/dbraw/zinc/06/56/27/210065627.db2.gz ZKCBADGEPVBDQI-DEOSSOPVSA-N 0 3 375.516 3.815 1 0 GHAFHN Cc1cc(-c2cccn([C@H](CN3CC[C@@H](O)C3)c3ccccc3)c2=O)ccc1F ZINC000013488480 210063070 /nfs/dbraw/zinc/06/30/70/210063070.db2.gz UNBJJYRROPIINM-NFBKMPQASA-N 0 3 392.474 3.619 1 0 GHAFHN COc1cc(C(=O)c2csc(-c3ccc(CN)cc3)n2)cc(OC)c1OC ZINC000072118524 211068967 /nfs/dbraw/zinc/06/89/67/211068967.db2.gz CFLPDZRSXVQYOV-UHFFFAOYSA-N 0 3 384.457 3.526 1 0 GHAFHN O[C@@H]1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1 ZINC000013864096 210095630 /nfs/dbraw/zinc/09/56/30/210095630.db2.gz FEMKPVDHFCRPKA-OAQYLSRUSA-N 0 3 389.543 3.703 1 0 GHAFHN OCCN1CCN(CCCCOc2ccccc2/C=C/c2ccccc2)CC1 ZINC000027714152 209244854 /nfs/dbraw/zinc/24/48/54/209244854.db2.gz LGJMBQFUNZJGCW-OUKQBFOZSA-N 0 3 380.532 3.626 1 0 GHAFHN CCc1cc2c(cc1CC)CC([NH2+]CCc1ccc([O-])c3[nH]c(=O)ccc13)C2 ZINC000084742330 211174555 /nfs/dbraw/zinc/17/45/55/211174555.db2.gz ZQWNZUAMWNPQGR-UHFFFAOYSA-N 0 3 376.500 3.658 1 0 GHAFHN COc1cc(F)cc(-c2nnc(N3CCC(N4CCCCC4)CC3)s2)c1 ZINC000066251251 211001433 /nfs/dbraw/zinc/00/14/33/211001433.db2.gz IIUPBTZQCFRXSM-UHFFFAOYSA-N 0 3 376.501 3.808 1 0 GHAFHN COc1cccc(C(=O)NCCCCN2CCN(c3cccc(C)c3C)CC2)c1 ZINC000013492661 581096130 /nfs/dbraw/zinc/09/61/30/581096130.db2.gz HDEPBPKSVYTTAM-UHFFFAOYSA-N 0 3 395.547 3.644 1 0 GHAFHN O=C(NCCN1CCN([C@@H]2CCCc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000022938689 221578272 /nfs/dbraw/zinc/57/82/72/221578272.db2.gz FGNDDXTVXSKQJK-JOCHJYFZSA-N 0 3 397.950 3.765 1 0 GHAFHN COc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccccc4)CC3)nc12 ZINC000013581558 221275918 /nfs/dbraw/zinc/27/59/18/221275918.db2.gz NIJHFZZPGQHQSK-UHFFFAOYSA-N 0 3 375.472 3.654 1 0 GHAFHN Cc1[nH]nc2nc3c(C)cc(OC(F)(F)F)cc3c(CN3CCCOCC3)c12 ZINC000073164499 222267332 /nfs/dbraw/zinc/26/73/32/222267332.db2.gz PAXNYXPPEYOVCJ-UHFFFAOYSA-N 0 3 394.397 3.849 1 0 GHAFHN CCCCC[C@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O ZINC000085624751 291131574 /nfs/dbraw/zinc/13/15/74/291131574.db2.gz IKQQUJLKEVYKOC-LJQANCHMSA-N 0 3 379.497 3.524 1 0 biogenic,in-vitro GHAFHN CN(C)Cc1ccccc1Oc1ccc(I)cc1CO ZINC000013584116 221275835 /nfs/dbraw/zinc/27/58/35/221275835.db2.gz UMYMNRFUWNCPOG-UHFFFAOYSA-N 0 3 383.229 3.637 1 0 GHAFHN CN1CCN2c3c(cccc31)[C@@H]1CN(CCCOc3ccc(F)cc3)CC[C@@H]12 ZINC000140847104 136193064 /nfs/dbraw/zinc/19/30/64/136193064.db2.gz HQQJXCPFCHRCKP-SFTDATJTSA-N 0 3 381.495 3.723 1 0 GHAFHN O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2-c2cccc3c2[C@@H]1CC[NH2+]CC3 ZINC000084726686 222321512 /nfs/dbraw/zinc/32/15/12/222321512.db2.gz JHQWUIJQJVJHOA-HNNXBMFYSA-N 0 3 393.446 3.853 1 0 GHAFHN Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccncc4)CC3)cc2)n1 ZINC000012448780 221197042 /nfs/dbraw/zinc/19/70/42/221197042.db2.gz USNUSJHYECLRES-UHFFFAOYSA-N 0 3 389.503 3.735 1 0 GHAFHN c1nn(-c2ccccc2)c2c1[C@H](CCN1CCN(c3ccccc3)CC1)OCC2 ZINC000148173860 136193076 /nfs/dbraw/zinc/19/30/76/136193076.db2.gz VSKVHXRZGHIJJW-DEOSSOPVSA-N 0 3 388.515 3.698 1 0 GHAFHN CN1CCC(Oc2ccc3cc(-c4ccc5c(c4)OCO5)c(=O)oc3c2)CC1 ZINC000084655319 222320264 /nfs/dbraw/zinc/32/02/64/222320264.db2.gz FFRGXDIXLITCRR-UHFFFAOYSA-N 0 3 379.412 3.662 1 0 GHAFHN CCOc1ccccc1C(=O)NCC1(N2CCN(C3CCC3)CC2)CCCCC1 ZINC000072179663 222216272 /nfs/dbraw/zinc/21/62/72/222216272.db2.gz GKHQMAHQZSEGLJ-UHFFFAOYSA-N 0 3 399.579 3.688 1 0 GHAFHN O=C1Nc2ccc(F)cc2[C@@H]1CCCCN1CCN(c2ccc(F)cc2)CC1 ZINC000101465467 136189692 /nfs/dbraw/zinc/18/96/92/136189692.db2.gz SRLMQQYLKLURQQ-IBGZPJMESA-N 0 3 385.458 3.993 1 0 GHAFHN COc1ccc([C@@H]2C=CCN3CCC[C@H]3C(=O)N2Cc2ccc(F)cc2)cc1 ZINC000061945343 222064267 /nfs/dbraw/zinc/06/42/67/222064267.db2.gz XLLUCHJCSZUKEM-VXKWHMMOSA-N 0 3 380.463 3.938 3 0 GHAFHN CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4)CC3)C2)cs1 ZINC000064548900 222073937 /nfs/dbraw/zinc/07/39/37/222073937.db2.gz MGWLEIOWCHHXGB-UHFFFAOYSA-N 0 3 399.560 3.774 1 0 GHAFHN CCOC(=O)Nc1c(OC)c2ccoc2c(OC)c1OCCN1CCCCC1 ZINC000001854345 212144090 /nfs/dbraw/zinc/14/40/90/212144090.db2.gz GBUOLPPEWOVFEN-UHFFFAOYSA-N 0 3 392.452 3.883 1 0 GHAFHN CNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2ccccc2C)CC1 ZINC000008602148 221045114 /nfs/dbraw/zinc/04/51/14/221045114.db2.gz YEEQUJXMHXKMHC-UHFFFAOYSA-N 0 3 375.516 3.956 1 0 GHAFHN CCOC(=O)C1=C(c2ccccc2)CCN(CCc2ccc3c(c2)CCO3)C1 ZINC000095597538 222358580 /nfs/dbraw/zinc/35/85/80/222358580.db2.gz KGAMFGXXJMPTGX-UHFFFAOYSA-N 0 3 377.484 3.887 1 0 GHAFHN COc1ccc(S(=O)(=O)[N-]c2ccc3[nH]cc(C[C@@H]4CCC[N@@H+]4C)c3c2)cc1 ZINC000013607577 221277232 /nfs/dbraw/zinc/27/72/32/221277232.db2.gz YWZXVSGZOKGKHU-KRWDZBQOSA-N 0 3 399.516 3.614 1 0 GHAFHN COc1ccc(S(=O)(=O)[N-]c2ccc3[nH]cc(C[C@@H]4CCC[N@H+]4C)c3c2)cc1 ZINC000013607577 221277234 /nfs/dbraw/zinc/27/72/34/221277234.db2.gz YWZXVSGZOKGKHU-KRWDZBQOSA-N 0 3 399.516 3.614 1 0 GHAFHN COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C[C@@H]1C ZINC000013553228 221273427 /nfs/dbraw/zinc/27/34/27/221273427.db2.gz XNUNIHJOMFCFRQ-LIRRHRJNSA-N 0 3 387.911 3.571 1 0 GHAFHN Nc1c(Cl)cc(C(=O)N2C[C@H]3C[C@@H]2CN(Cc2ccccc2)C3)cc1Cl ZINC000058566169 222054320 /nfs/dbraw/zinc/05/43/20/222054320.db2.gz KTVCMHBTZGVJNN-GOEBONIOSA-N 0 3 390.314 3.922 1 0 GHAFHN Cc1nc2ccccc2c(Nc2ccc(N3CCN(C)[C@@H](C)C3)cc2)c1CO ZINC000167444092 136196974 /nfs/dbraw/zinc/19/69/74/136196974.db2.gz BSEZBDDBKUJHQP-INIZCTEOSA-N 0 3 376.504 3.919 1 0 GHAFHN CC[C@H](Nc1[nH]cc(C(N)=O)c2nc3cc(-c4cnn(C)c4)ccc3c1-2)C1CC1 ZINC000072125905 222209135 /nfs/dbraw/zinc/20/91/35/222209135.db2.gz NAQHFYOEQBTMQW-KRWDZBQOSA-N 0 3 388.475 3.816 1 0 GHAFHN CC[C@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c21)C1CC1 ZINC000072125905 222209138 /nfs/dbraw/zinc/20/91/38/222209138.db2.gz NAQHFYOEQBTMQW-KRWDZBQOSA-N 0 3 388.475 3.816 1 0 GHAFHN O=c1ccc2c(cccc2-c2nnc(N3CCC(N4CCCCC4)CC3)s2)[nH]1 ZINC000084758531 222322310 /nfs/dbraw/zinc/32/23/10/222322310.db2.gz MAXOGUXZCWXAII-UHFFFAOYSA-N 0 3 395.532 3.501 1 0 GHAFHN C=CC(=O)NC1=CC=C2N=CNC(=Nc3ccc(OCc4ccccc4)cc3)[C@@H]21 ZINC000049538658 581095147 /nfs/dbraw/zinc/09/51/47/581095147.db2.gz UKNWFYOHYKRONV-QFIPXVFZSA-N 0 3 384.439 3.818 1 0 GHAFHN O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3ccc(Cl)cc3C1)CC2 ZINC000013806840 221289860 /nfs/dbraw/zinc/28/98/60/221289860.db2.gz XYFWBDPFFPDLGC-NRFANRHFSA-N 0 3 395.934 3.626 1 0 GHAFHN CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(C[C@H](F)CN)c1ccccc1 ZINC000028827242 581096510 /nfs/dbraw/zinc/09/65/10/581096510.db2.gz MPIJRCIMCCBJAN-JXFKEZNVSA-N 0 3 375.394 3.504 1 0 GHAFHN COc1cccc(-c2nc3ccc(C(=O)N(C)C[C@@H]4CCCN4C)cc3o2)c1 ZINC000012707614 221218853 /nfs/dbraw/zinc/21/88/53/221218853.db2.gz FDHYLFXPNLKQRP-KRWDZBQOSA-N 0 3 379.460 3.670 1 0 GHAFHN CN(C)CCN1C(=O)c2cccc3cc(-c4ccc(F)c(F)c4)cc(c32)C1=O ZINC000066100152 222137781 /nfs/dbraw/zinc/13/77/81/222137781.db2.gz ZRDVIKYTLLICEK-UHFFFAOYSA-N 0 3 380.394 3.943 1 0 GHAFHN Cc1c(OC2CCN(C)CC2)ccc2cc(-c3ccc4c(c3)OCO4)c(=O)oc21 ZINC000084730166 222321837 /nfs/dbraw/zinc/32/18/37/222321837.db2.gz QEDFDIRRMFMDBO-UHFFFAOYSA-N 0 3 393.439 3.970 1 0 GHAFHN c1ccc2c(c1)CCC=C2CCN1CCN(c2cccc3c2OCCO3)CC1 ZINC000013743677 221286979 /nfs/dbraw/zinc/28/69/79/221286979.db2.gz LGXSXWYWLVQYEH-UHFFFAOYSA-N 0 3 376.500 4.000 1 0 GHAFHN Clc1cccc2c1C[C@H]2CCN1CCN(c2cccc3c2OCCO3)CC1 ZINC000013743682 221287544 /nfs/dbraw/zinc/28/75/44/221287544.db2.gz QFPINXSNMPERFF-MRXNPFEDSA-N 0 3 384.907 3.963 1 0 GHAFHN O=C([C@@H]1CC12CCN(c1ccccc1)CC2)N1CCN(C2CCCCC2)CC1 ZINC000103243007 136191009 /nfs/dbraw/zinc/19/10/09/136191009.db2.gz XVMUYUWMOBMPFR-QFIPXVFZSA-N 0 3 381.564 3.770 1 0 GHAFHN CO[C@H]1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1 ZINC000053294046 222008920 /nfs/dbraw/zinc/00/89/20/222008920.db2.gz HYVLLMHHSJIFSU-HSZRJFAPSA-N 0 3 389.499 3.909 1 0 GHAFHN O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2-c2cccc3c2[C@H]1CC[NH2+]CC3 ZINC000084726683 222321858 /nfs/dbraw/zinc/32/18/58/222321858.db2.gz JHQWUIJQJVJHOA-OAHLLOKOSA-N 0 3 393.446 3.853 1 0 GHAFHN Cc1cc(OCCNc2ccncc2)cc(OS(=O)(=O)c2cccs2)c1 ZINC000013494019 581093113 /nfs/dbraw/zinc/09/31/13/581093113.db2.gz UYPODJSKAAJGNR-UHFFFAOYSA-N 0 3 390.486 3.710 1 0 GHAFHN