smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N[C@@H]2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2 ZINC000003873789 194365799 /nfs/dbraw/zinc/36/57/99/194365799.db2.gz PXUIZULXJVRBPC-SANMLTNESA-N 0 3 479.068 4.743 10 0 in-man JJAEHN Cc1ccc(CN2CCC([C@@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1C ZINC000014880537 524440713 /nfs/dbraw/zinc/44/07/13/524440713.db2.gz OWBHSICCRAQJQX-WJOKGBTCSA-N 0 3 496.655 4.686 10 0 JJAEHN O=C(c1ccccn1)N([C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000012278566 526813218 /nfs/dbraw/zinc/81/32/18/526813218.db2.gz SQIUPMCAFYICEX-NDEPHWFRSA-N 0 3 497.639 4.981 10 0 JJAEHN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NCCN(C)C)cc3)nnc2c1 ZINC000035850070 563120735 /nfs/dbraw/zinc/12/07/35/563120735.db2.gz YQYDNXSTJGPRLC-UHFFFAOYSA-N 0 3 454.578 4.652 10 0 JJAEHN CCOc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NCC(C)C)cc3c2)CC1 ZINC000014984486 521480477 /nfs/dbraw/zinc/48/04/77/521480477.db2.gz VPLNZISJEBRPRX-UHFFFAOYSA-N 0 3 450.579 4.701 10 0 JJAEHN O=C(NC[C@@H]1CCCO1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055519 526517616 /nfs/dbraw/zinc/51/76/16/526517616.db2.gz VIHPQNJLJMIWBM-VWLOTQADSA-N 0 3 466.025 4.850 10 0 JJAEHN O=C1CCCN1CCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013728114 555601877 /nfs/dbraw/zinc/60/18/77/555601877.db2.gz BHCYDFJMJYEYSL-UHFFFAOYSA-N 0 3 456.178 4.574 10 0 JJAEHN O=C(c1nn(Cc2ccncc2)c2c1CN(CC(c1ccccc1)c1ccccc1)CC2)N1CCCC1 ZINC000014531200 555818305 /nfs/dbraw/zinc/81/83/05/555818305.db2.gz JPTCNIQEUANZTB-UHFFFAOYSA-N 0 3 491.639 4.753 10 0 JJAEHN C[C@@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000011910216 555857410 /nfs/dbraw/zinc/85/74/10/555857410.db2.gz TYEWZXUYKNGNII-FQEVSTJZSA-N 0 3 483.568 4.793 10 0 JJAEHN COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1[C@@H](O)CCc1ccc(O)cc1 ZINC000002007020 194156236 /nfs/dbraw/zinc/15/62/36/194156236.db2.gz LIAPJIQUUKLLDZ-NRFANRHFSA-N 0 3 455.551 4.687 10 0 in-man JJAEHN O=C(NCCC1=CCCCC1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960473 194181734 /nfs/dbraw/zinc/18/17/34/194181734.db2.gz UOGJVFUTTPHNJR-UHFFFAOYSA-N 0 3 457.622 4.882 10 0 JJAEHN CC(C)(C)c1cnc(CSc2cnc(Nc3ccc(CNCC(C)(C)CO)cn3)s2)o1 ZINC000003960052 194367730 /nfs/dbraw/zinc/36/77/30/194367730.db2.gz GQTPCOMZBGFWLQ-UHFFFAOYSA-N 0 3 461.657 4.968 10 0 JJAEHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 ZINC000020874407 195235744 /nfs/dbraw/zinc/23/57/44/195235744.db2.gz GLCRENWSLRUZKX-UHFFFAOYSA-N 0 3 475.618 4.830 10 0 JJAEHN CCOC(=O)C1CCN(C2CCN(c3ccc(NC(=O)CCc4ccccc4)cc3)CC2)CC1 ZINC000014979121 520574747 /nfs/dbraw/zinc/57/47/47/520574747.db2.gz NSFZPXLUCVJPOX-UHFFFAOYSA-N 0 3 463.622 4.502 10 0 JJAEHN O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@@H](NCc1nc2ccccc2s1)CC3 ZINC000014958058 527460422 /nfs/dbraw/zinc/46/04/22/527460422.db2.gz APWDBWSJPCCMFJ-KRWDZBQOSA-N 0 3 476.602 4.902 10 0 JJAEHN C[C@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000012151147 555923400 /nfs/dbraw/zinc/92/34/00/555923400.db2.gz ZRTFXWHEWHGAQB-OAQYLSRUSA-N 0 3 479.584 4.712 10 0 JJAEHN Cc1ccc2nc(OCc3cccc(F)c3)c(CNC[C@@H](c3cccnc3)N3CCOCC3)cc2c1 ZINC000019800260 556377328 /nfs/dbraw/zinc/37/73/28/556377328.db2.gz FWIVBRBHVWUTBM-NDEPHWFRSA-N 0 3 486.591 4.819 10 0 JJAEHN OCCN1CCN(CCC[C@@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019367492 563015055 /nfs/dbraw/zinc/01/50/55/563015055.db2.gz BJWAPFORUPUXRJ-GOSISDBHSA-N 0 3 454.533 4.831 10 0 in-man JJAEHN CC(C)c1ccc(CN2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1 ZINC000034681988 569643774 /nfs/dbraw/zinc/64/37/74/569643774.db2.gz AHGYMWFYTASVAH-UHFFFAOYSA-N 0 3 458.606 4.935 10 0 JJAEHN CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NCCC5CC5)ncc34)cc2)CC1 ZINC000299829706 570177812 /nfs/dbraw/zinc/17/78/12/570177812.db2.gz LBEJYFVJIPQSNX-SOAUALDESA-N 0 3 488.680 4.534 10 0 JJAEHN COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1[C@H](O)CCc1ccc(O)cc1 ZINC000004214158 194384781 /nfs/dbraw/zinc/38/47/81/194384781.db2.gz LIAPJIQUUKLLDZ-OAQYLSRUSA-N 0 3 455.551 4.687 10 0 in-man JJAEHN CN(Cc1cccs1)Cc1ccc(OCC[C@@H]2CCCCN2C(=O)c2cnsn2)cc1 ZINC000020255570 555743657 /nfs/dbraw/zinc/74/36/57/555743657.db2.gz OSASYMNLXMKFIY-IBGZPJMESA-N 0 3 456.637 4.695 10 0 JJAEHN Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1 ZINC000029040903 563091472 /nfs/dbraw/zinc/09/14/72/563091472.db2.gz DDVVRHNNOPQPGB-UHFFFAOYSA-N 0 3 499.659 4.629 10 0 in-vivo JJAEHN COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc2[nH]ccc2c(Nc2cccc3c2NCC3)n1 ZINC000053276049 563205500 /nfs/dbraw/zinc/20/55/00/563205500.db2.gz WQXINTAFZSVSHG-UHFFFAOYSA-N 0 3 498.635 4.952 10 0 JJAEHN COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CCC(=O)NCCN2CCCC2)c1 ZINC000095597890 569728017 /nfs/dbraw/zinc/72/80/17/569728017.db2.gz UWEKHKJJWFABNU-UHFFFAOYSA-N 0 3 468.601 4.822 10 0 JJAEHN O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020452770 526496238 /nfs/dbraw/zinc/49/62/38/526496238.db2.gz NAMZXTBVBVFSDZ-AREMUKBSSA-N 0 3 498.652 4.971 10 0 JJAEHN O=C1N[C@H]2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2 ZINC000000597691 553711085 /nfs/dbraw/zinc/71/10/85/553711085.db2.gz PXUIZULXJVRBPC-AREMUKBSSA-N 0 3 479.068 4.743 10 0 in-man JJAEHN CCOc1cc(CNCCOCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000010435685 555709856 /nfs/dbraw/zinc/70/98/56/555709856.db2.gz JXDIXELDUCFSLN-UHFFFAOYSA-N 0 3 493.225 4.832 10 0 JJAEHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccccc1-c1ccco1)CC2 ZINC000014541133 555831464 /nfs/dbraw/zinc/83/14/64/555831464.db2.gz WWQVWEWHXYTUIO-UHFFFAOYSA-N 0 3 487.600 4.782 10 0 JJAEHN C[C@H](CNC(=O)c1ccc2c(c1)OCO2)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000011910217 555857389 /nfs/dbraw/zinc/85/73/89/555857389.db2.gz TYEWZXUYKNGNII-HXUWFJFHSA-N 0 3 483.568 4.793 10 0 JJAEHN CN(C)[C@H]1CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000032107384 556418761 /nfs/dbraw/zinc/41/87/61/556418761.db2.gz SBIJTLGLTAMSJI-AMSOURPBSA-N 0 3 461.602 4.703 10 0 JJAEHN CN1CCC(Oc2cc(OCCF)cc3ncnc(Nc4c5c(ccc4Cl)OCO5)c32)CC1 ZINC000014949454 563006953 /nfs/dbraw/zinc/00/69/53/563006953.db2.gz KCOQHIMIYASHED-UHFFFAOYSA-N 0 3 474.920 4.577 10 0 JJAEHN CCCOc1c(Cl)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OCC ZINC000020932094 195251379 /nfs/dbraw/zinc/25/13/79/195251379.db2.gz VYQYWRCCGJAIQW-UHFFFAOYSA-N 0 3 462.019 4.775 10 0 JJAEHN CCCN(C)c1cc(-c2ccccc2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1 ZINC000036038698 521514336 /nfs/dbraw/zinc/51/43/36/521514336.db2.gz OJRAMWMQGPNBLX-UHFFFAOYSA-N 0 3 463.651 4.574 10 0 JJAEHN CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccn5)cc4c3)CC2)cc1 ZINC000014996736 523924466 /nfs/dbraw/zinc/92/44/66/523924466.db2.gz CYNYFOWJDOLFCP-UHFFFAOYSA-N 0 3 469.585 4.804 10 0 JJAEHN Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)c1 ZINC000014994972 524389758 /nfs/dbraw/zinc/38/97/58/524389758.db2.gz CLJSPYUGHDRYJL-UHFFFAOYSA-N 0 3 455.558 4.550 10 0 JJAEHN COc1cc([C@@H]2C[C@@](C)(NCc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951892 554835109 /nfs/dbraw/zinc/83/51/09/554835109.db2.gz IVWQQIGMSITVFA-DCFHFQCYSA-N 0 3 463.530 4.862 10 0 JJAEHN COc1cc([C@@H]2C[C@](C)(NCc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951890 554835138 /nfs/dbraw/zinc/83/51/38/554835138.db2.gz IVWQQIGMSITVFA-CCLHPLFOSA-N 0 3 463.530 4.862 10 0 JJAEHN Cc1ccc(C(=O)N2CCN(C3CCCC3)CC2)c(C2CCN(Cc3ccc(F)cc3F)CC2)n1 ZINC000096247515 130002647 /nfs/dbraw/zinc/00/26/47/130002647.db2.gz QSAVUFGEWVJOHI-UHFFFAOYSA-N 0 3 482.619 4.748 10 0 JJAEHN C/C(=C\c1ccccc1)CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000012325927 518445499 /nfs/dbraw/zinc/44/54/99/518445499.db2.gz URBHJHLVAJRXJU-JYACYGOOSA-N 0 3 474.601 4.729 10 0 JJAEHN Cc1ccc(CN2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCc4ccccn4)C3=O)CC2)cc1C ZINC000014880539 524439077 /nfs/dbraw/zinc/43/90/77/524439077.db2.gz OWBHSICCRAQJQX-HKBQPEDESA-N 0 3 496.655 4.686 10 0 JJAEHN Cc1ccc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)s1 ZINC000012198175 524439490 /nfs/dbraw/zinc/43/94/90/524439490.db2.gz YGVVMINEUBTCNC-SANMLTNESA-N 0 3 469.626 4.884 10 0 JJAEHN Cc1ccc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(C4CCCC4)C3=O)CC2)s1 ZINC000012198170 524439594 /nfs/dbraw/zinc/43/95/94/524439594.db2.gz YGVVMINEUBTCNC-AREMUKBSSA-N 0 3 469.626 4.884 10 0 JJAEHN Oc1cccc(CN2CCOc3ccc(CN4CCC(OCc5ccccc5)CC4)cc3C2)c1 ZINC000012278877 526358917 /nfs/dbraw/zinc/35/89/17/526358917.db2.gz KLYRQSCEPFVMBF-UHFFFAOYSA-N 0 3 458.602 4.968 10 0 JJAEHN CCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000013730024 555602821 /nfs/dbraw/zinc/60/28/21/555602821.db2.gz ALLWINZSFYUASX-UHFFFAOYSA-N 0 3 479.581 4.661 10 0 JJAEHN CCOc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl ZINC000013730139 555603119 /nfs/dbraw/zinc/60/31/19/555603119.db2.gz PAQLGRDOQXWAQI-UHFFFAOYSA-N 0 3 482.437 4.767 10 0 JJAEHN Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccc6c(c5)OCO6)cc4c3)CC2)c1 ZINC000011970476 555873689 /nfs/dbraw/zinc/87/36/89/555873689.db2.gz CCWFYGMPOJVQIX-UHFFFAOYSA-N 0 3 498.579 4.884 10 0 JJAEHN Cc1ccc2nc(OCc3cccc(F)c3)c(CNC[C@H](c3cccnc3)N3CCOCC3)cc2c1 ZINC000019800259 556377113 /nfs/dbraw/zinc/37/71/13/556377113.db2.gz FWIVBRBHVWUTBM-MUUNZHRXSA-N 0 3 486.591 4.819 10 0 JJAEHN COCCN1CCC(Oc2cc3c(cc2OC)ncnc3Nc2cccc(Cl)c2F)CC1 ZINC000034800131 563115255 /nfs/dbraw/zinc/11/52/55/563115255.db2.gz VAGCDXKHNHUMSZ-UHFFFAOYSA-N 0 3 460.937 4.664 10 0 JJAEHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(C)cc1 ZINC000020874022 195235614 /nfs/dbraw/zinc/23/56/14/195235614.db2.gz XHCBHYSVGCNNGW-UHFFFAOYSA-N 0 3 475.618 4.830 10 0 JJAEHN COC(=O)c1sc2nc(CN3CC[C@@H]4CCCC[C@H]4C3)ccc2c1NC(=O)c1ccoc1 ZINC000012242776 522436238 /nfs/dbraw/zinc/43/62/38/522436238.db2.gz QDMVVZBBTGBIRI-HOTGVXAUSA-N 0 3 453.564 4.940 10 0 JJAEHN O=C(c1ccccn1)N([C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000012278568 526814286 /nfs/dbraw/zinc/81/42/86/526814286.db2.gz SQIUPMCAFYICEX-MUUNZHRXSA-N 0 3 497.639 4.981 10 0 JJAEHN NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1 ZINC000000608266 553711495 /nfs/dbraw/zinc/71/14/95/553711495.db2.gz QAZKXHSIKKNOHH-UHFFFAOYSA-N 0 3 481.084 4.773 10 0 world JJAEHN CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 ZINC000014532871 555820954 /nfs/dbraw/zinc/82/09/54/555820954.db2.gz XAZFYFRGNWLJEL-UHFFFAOYSA-N 0 3 472.589 4.593 10 0 JJAEHN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5cccnc5)cc4c3)CC2)cc1 ZINC000015069886 555869483 /nfs/dbraw/zinc/86/94/83/555869483.db2.gz KBHOFEGPMUJOKM-UHFFFAOYSA-N 0 3 455.558 4.550 10 0 JJAEHN COc1ccc(CN2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c(C)c1C ZINC000012054896 555897905 /nfs/dbraw/zinc/89/79/05/555897905.db2.gz VUUYKTXSBKJMBN-WBYFNBFHSA-N 0 3 487.688 4.772 10 0 JJAEHN CN(C[C@H]1CCCN(C)C1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012024235 562958579 /nfs/dbraw/zinc/95/85/79/562958579.db2.gz CYZOFQAALVNCPI-KRWDZBQOSA-N 0 3 498.553 4.639 10 0 JJAEHN Cc1cc(NC(=O)c2ccc3c(c2)CCNC3)nn1Cc1cc(Cl)ccc1OCC(C)C ZINC000040953163 563160139 /nfs/dbraw/zinc/16/01/39/563160139.db2.gz ROVIYOLKVNVZKS-UHFFFAOYSA-N 0 3 452.986 4.826 10 0 JJAEHN COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 ZINC000020455924 523946764 /nfs/dbraw/zinc/94/67/64/523946764.db2.gz TXQMOHSMLJDLLP-GDLZYMKVSA-N 0 3 487.600 4.720 10 0 JJAEHN COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(Cc4ccccc4-c4ccco4)CC3)C2=O)cc1 ZINC000020455922 523946884 /nfs/dbraw/zinc/94/68/84/523946884.db2.gz TXQMOHSMLJDLLP-LJAQVGFWSA-N 0 3 487.600 4.720 10 0 JJAEHN CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1ccccc1F)CC2 ZINC000014885106 524022559 /nfs/dbraw/zinc/02/25/59/524022559.db2.gz KPXYPGBCADOXIV-RPWUZVMVSA-N 0 3 450.579 4.921 10 0 JJAEHN O=C(NC[C@H]1CCCO1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000046055522 526597653 /nfs/dbraw/zinc/59/76/53/526597653.db2.gz VIHPQNJLJMIWBM-RUZDIDTESA-N 0 3 466.025 4.850 10 0 JJAEHN Cc1nc(N2CCC(C(=O)NC[C@@H](c3ccccc3)N3CCCCC3)CC2)nc2ccc(F)cc12 ZINC000014884026 526962721 /nfs/dbraw/zinc/96/27/21/526962721.db2.gz PSLWAPJBHJMXOM-SANMLTNESA-N 0 3 475.612 4.637 10 0 JJAEHN COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)[C@@H]2CCCO2)cc1 ZINC000012243273 555946703 /nfs/dbraw/zinc/94/67/03/555946703.db2.gz MQKCQEBDRQHODR-VWLOTQADSA-N 0 3 479.646 4.702 10 0 JJAEHN O=c1c2c(ncn1Cc1cnc3ccccc3c1)sc1c2CC[C@@H](NCc2c(F)cccc2F)C1 ZINC000023129129 556018431 /nfs/dbraw/zinc/01/84/31/556018431.db2.gz VYVXJGZUTOWIFA-GOSISDBHSA-N 0 3 488.563 4.980 10 0 JJAEHN COc1ccc(-n2c3ccccc3c(=O)n2CCCCN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000033754357 563110786 /nfs/dbraw/zinc/11/07/86/563110786.db2.gz PQUOXFMVMMJVCE-UHFFFAOYSA-N 0 3 474.580 4.542 10 0 in-man JJAEHN Cc1nc(N2CCC(C(=O)NC[C@H](c3ccccc3)N3CCCCC3)CC2)nc2ccc(F)cc12 ZINC000014884024 526963431 /nfs/dbraw/zinc/96/34/31/526963431.db2.gz PSLWAPJBHJMXOM-AREMUKBSSA-N 0 3 475.612 4.637 10 0 JJAEHN COc1cc([C@H]2C[C@@](C)(NCc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951888 554835123 /nfs/dbraw/zinc/83/51/23/554835123.db2.gz IVWQQIGMSITVFA-HRFSGMKKSA-N 0 3 463.530 4.862 10 0 JJAEHN O=c1c2c(ncn1Cc1cnc3ccccc3c1)sc1c2CC[C@H](NCc2c(F)cccc2F)C1 ZINC000023129130 556018468 /nfs/dbraw/zinc/01/84/68/556018468.db2.gz VYVXJGZUTOWIFA-SFHVURJKSA-N 0 3 488.563 4.980 10 0 JJAEHN O=C1OCC[C@@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000000607904 562918681 /nfs/dbraw/zinc/91/86/81/562918681.db2.gz PRGQOVDEZVJQJK-SFHVURJKSA-N 0 3 459.011 4.723 10 0 in-man JJAEHN COc1cccc2ccc(CN3CCC4(CC3)c3ccccc3[C@@H](NC(=O)c3ccccc3)[C@@H]4O)nc21 ZINC000012080189 562959200 /nfs/dbraw/zinc/95/92/00/562959200.db2.gz BFZZIWCZWGJELH-WDYNHAJCSA-N 0 3 493.607 4.623 10 0 JJAEHN CN(Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000014884948 523186937 /nfs/dbraw/zinc/18/69/37/523186937.db2.gz VJIGPDUXPFSGHR-UHFFFAOYSA-N 0 3 489.641 4.963 10 0 JJAEHN O=C1CCCN1CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013727567 555601544 /nfs/dbraw/zinc/60/15/44/555601544.db2.gz HGBOJCNPWDKSHT-UHFFFAOYSA-N 0 3 451.792 4.784 10 0 JJAEHN O=C1OCC[C@H]1C1(O)CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000003598305 562927321 /nfs/dbraw/zinc/92/73/21/562927321.db2.gz PRGQOVDEZVJQJK-GOSISDBHSA-N 0 3 459.011 4.723 10 0 in-man JJAEHN O=C1CCCN1CCCNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013727576 555601647 /nfs/dbraw/zinc/60/16/47/555601647.db2.gz SJQXTRPKOBABOP-UHFFFAOYSA-N 0 3 451.792 4.784 10 0 JJAEHN Brc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000010475411 555718885 /nfs/dbraw/zinc/71/88/85/555718885.db2.gz VNOBQQVLQRMDTE-UHFFFAOYSA-N 0 3 496.434 4.886 10 0 JJAEHN COc1ccc(-c2nc3cc(SC)ccc3cc2CN(CCN(C)C)C(=O)[C@H]2CCCO2)cc1 ZINC000012243274 555946751 /nfs/dbraw/zinc/94/67/51/555946751.db2.gz MQKCQEBDRQHODR-RUZDIDTESA-N 0 3 479.646 4.702 10 0 JJAEHN CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874689 195235662 /nfs/dbraw/zinc/23/56/62/195235662.db2.gz PPKGNZMBZYRKJY-UHFFFAOYSA-N 0 3 477.443 4.547 10 0 JJAEHN COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876291 195236163 /nfs/dbraw/zinc/23/61/63/195236163.db2.gz VKOLJEXIRAMUBK-UHFFFAOYSA-N 0 3 499.999 4.924 10 0 JJAEHN Brc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000020477838 518205884 /nfs/dbraw/zinc/20/58/84/518205884.db2.gz RHZXQISOUZCOGD-UHFFFAOYSA-N 0 3 498.259 4.603 10 0 JJAEHN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N(C)CCc5ccccn5)cc4c3)CC2)cc1 ZINC000014995700 524440238 /nfs/dbraw/zinc/44/02/38/524440238.db2.gz WDCNRFHTVNXCCO-UHFFFAOYSA-N 0 3 483.612 4.935 10 0 JJAEHN CC(=O)c1ccc(NC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1 ZINC000009251622 555025970 /nfs/dbraw/zinc/02/59/70/555025970.db2.gz OUZYMNVLIYWHFH-UHFFFAOYSA-N 0 3 467.573 4.716 10 0 JJAEHN CN(Cc1cccs1)Cc1ccc(OCC[C@H]2CCCCN2C(=O)c2cnsn2)cc1 ZINC000020255572 555743812 /nfs/dbraw/zinc/74/38/12/555743812.db2.gz OSASYMNLXMKFIY-LJQANCHMSA-N 0 3 456.637 4.695 10 0 JJAEHN COc1ccc(CN2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)c(C)c1C ZINC000012054894 555897885 /nfs/dbraw/zinc/89/78/85/555897885.db2.gz VUUYKTXSBKJMBN-NRTJEHLZSA-N 0 3 487.688 4.772 10 0 JJAEHN CN(C[C@@H]1CCCN(C)C1)C(=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 ZINC000012024230 562958530 /nfs/dbraw/zinc/95/85/30/562958530.db2.gz CYZOFQAALVNCPI-QGZVFWFLSA-N 0 3 498.553 4.639 10 0 JJAEHN Cc1cc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)ccc1Br ZINC000020875860 195236182 /nfs/dbraw/zinc/23/61/82/195236182.db2.gz CNZUZAGMTXYOHG-UHFFFAOYSA-N 0 3 470.396 4.875 10 0 JJAEHN Cc1ccsc1CN(Cc1nc(C(=O)NCCN(C)C)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036065390 525844116 /nfs/dbraw/zinc/84/41/16/525844116.db2.gz SKTJNLBEHYXCMS-UHFFFAOYSA-N 0 3 480.556 4.557 10 0 JJAEHN CCN1C(=O)N(C)C(=O)C12CCN(Cc1cc3oc(C)c(-c4ccccc4)c3cc1OC)CC2 ZINC000014533628 555821908 /nfs/dbraw/zinc/82/19/08/555821908.db2.gz DPNSZVJGVVWTLF-UHFFFAOYSA-N 0 3 461.562 4.665 10 0 JJAEHN C[C@@H](CNC(=O)c1cn2ccccc2n1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000012151146 555923421 /nfs/dbraw/zinc/92/34/21/555923421.db2.gz ZRTFXWHEWHGAQB-NRFANRHFSA-N 0 3 479.584 4.712 10 0 JJAEHN Cc1ccn(CC(=O)N(CCN(C)C)Cc2cc3cc4c(cc3nc2-c2cccc(C)c2)CCC4)n1 ZINC000012152441 555926475 /nfs/dbraw/zinc/92/64/75/555926475.db2.gz PUIAUODFKVWTNK-UHFFFAOYSA-N 0 3 481.644 4.794 10 0 JJAEHN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CCN1CCCC1)C(=O)CC(C)C ZINC000035774545 569710835 /nfs/dbraw/zinc/71/08/35/569710835.db2.gz UMJMYSXYXWRVHB-UHFFFAOYSA-N 0 3 455.668 4.556 10 0 JJAEHN Cc1cc(Br)ccc1-c1ccc(CNCCSc2nnnn2-c2ccccc2)o1 ZINC000020875983 195236002 /nfs/dbraw/zinc/23/60/02/195236002.db2.gz ZWSAOJXNSHEDPU-UHFFFAOYSA-N 0 3 470.396 4.875 10 0 JJAEHN COc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876380 195236034 /nfs/dbraw/zinc/23/60/34/195236034.db2.gz PMJOEGHAPQDBTL-UHFFFAOYSA-N 0 3 462.215 4.995 10 0 JJAEHN C/C(=C\c1ccccc1)CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000012325931 518443787 /nfs/dbraw/zinc/44/37/87/518443787.db2.gz URBHJHLVAJRXJU-KZTQLJDNSA-N 0 3 474.601 4.729 10 0 JJAEHN CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1ccc3c(c1)CCO3)CC2 ZINC000012327319 520588198 /nfs/dbraw/zinc/58/81/98/520588198.db2.gz GVWJANKUHNVOOD-SXOMAYOGSA-N 0 3 472.585 4.638 10 0 JJAEHN O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCN(c2nc3ccccc3s2)CC1 ZINC000020452768 526496809 /nfs/dbraw/zinc/49/68/09/526496809.db2.gz NAMZXTBVBVFSDZ-SANMLTNESA-N 0 3 498.652 4.971 10 0 JJAEHN O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)C[C@H](NCc1nc2ccccc2s1)CC3 ZINC000014958062 527460387 /nfs/dbraw/zinc/46/03/87/527460387.db2.gz APWDBWSJPCCMFJ-QGZVFWFLSA-N 0 3 476.602 4.902 10 0 JJAEHN COc1cc([C@H]2C[C@](C)(NCc3ccccc3)Oc3cc4c(cc32)OCO4)cc(OC)c1OC ZINC000008951887 554835114 /nfs/dbraw/zinc/83/51/14/554835114.db2.gz IVWQQIGMSITVFA-NFQMXDRXSA-N 0 3 463.530 4.862 10 0 JJAEHN CCOc1cccc(CNCCCN2CCOCC2)c1OCc1ccc(Cl)cc1Cl ZINC000013736681 555606367 /nfs/dbraw/zinc/60/63/67/555606367.db2.gz PUXVZWUDQLFMLL-UHFFFAOYSA-N 0 3 453.410 4.783 10 0 JJAEHN Clc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000010475412 555718831 /nfs/dbraw/zinc/71/88/31/555718831.db2.gz KEBORQGJWPYIMR-UHFFFAOYSA-N 0 3 451.983 4.777 10 0 JJAEHN CCOc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000014999782 555844277 /nfs/dbraw/zinc/84/42/77/555844277.db2.gz QPZNRZNFAVCMLF-CTNGQTDRSA-N 0 3 462.512 4.823 10 0 JJAEHN COC(=O)CC[C@H]1CN(Cc2ccc(SC)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000011912798 555862025 /nfs/dbraw/zinc/86/20/25/555862025.db2.gz FBPYHHRQVPUPGU-WIOPSUGQSA-N 0 3 485.669 4.514 10 0 JJAEHN COc1ccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)cc1C ZINC000011786237 562957650 /nfs/dbraw/zinc/95/76/50/562957650.db2.gz CCQAXMHSLFDNOR-UHFFFAOYSA-N 0 3 473.617 4.837 10 0 JJAEHN Cc1ccc(/C=C/C(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000022463332 563017018 /nfs/dbraw/zinc/01/70/18/563017018.db2.gz DVYCNKDRINREMB-WUKNDPDISA-N 0 3 468.645 4.707 10 0 in-man JJAEHN CC(=O)Nc1cc(C(=O)NCCN(C)Cc2ccccc2)ccc1Sc1ccc(F)cc1 ZINC000003048818 194218123 /nfs/dbraw/zinc/21/81/23/194218123.db2.gz GVQYSXFXOSUPLQ-UHFFFAOYSA-N 0 3 451.567 4.797 10 0 JJAEHN COc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)ccc1OCc1ccccc1 ZINC000014991955 522398887 /nfs/dbraw/zinc/39/88/87/522398887.db2.gz BDORAIHDKCZDAF-FTJBHMTQSA-N 0 3 471.601 4.682 10 0 JJAEHN CN(C)C(=O)c1nn(Cc2ccccc2)c2c1CN(CC(c1ccccc1)c1ccccc1)CC2 ZINC000014747770 524032479 /nfs/dbraw/zinc/03/24/79/524032479.db2.gz SXLSNFPVZPMXJN-UHFFFAOYSA-N 0 3 464.613 4.823 10 0 JJAEHN O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3ccc(F)cc3)CC2)N1Cc1ccccc1 ZINC000014741067 527037636 /nfs/dbraw/zinc/03/76/36/527037636.db2.gz TZDBLDGBSZXXDH-UHFFFAOYSA-N 0 3 486.591 4.653 10 0 JJAEHN OCCN1CCN(CCC[C@H]2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000023358283 563020113 /nfs/dbraw/zinc/02/01/13/563020113.db2.gz BJWAPFORUPUXRJ-SFHVURJKSA-N 0 3 454.533 4.831 10 0 in-man JJAEHN