smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O[C@@H]1CO[C@](O)(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O ZINC000005567534 556059389 /nfs/dbraw/zinc/05/93/89/556059389.db2.gz XFWFNYDQKQTQMO-SSGKUCQKSA-N 0 3 428.485 0.681 40 0 ICABHN O[C@@H]1CO[C@@](O)(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)[C@H](O)[C@@H]1O ZINC000005567539 556059440 /nfs/dbraw/zinc/05/94/40/556059440.db2.gz XFWFNYDQKQTQMO-ODAXIHTASA-N 0 3 428.485 0.681 40 0 ICABHN O[C@@H]1CO[C@](O)(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)[C@@H](O)[C@@H]1O ZINC000005567542 556059396 /nfs/dbraw/zinc/05/93/96/556059396.db2.gz XFWFNYDQKQTQMO-BXXSPATCSA-N 0 3 428.485 0.681 40 0 ICABHN O[C@@H]1CO[C@@](O)(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)[C@@H](O)[C@@H]1O ZINC000005567543 556059332 /nfs/dbraw/zinc/05/93/32/556059332.db2.gz XFWFNYDQKQTQMO-LUKWVAJMSA-N 0 3 428.485 0.681 40 0 ICABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@@H]2C[C@@H]3Cn2cc(CO)nn2)CC1 ZINC000008254132 557050478 /nfs/dbraw/zinc/05/04/78/557050478.db2.gz VHWUWEVIMLHHOD-RLLQIKCJSA-N 0 3 440.548 0.838 40 0 biogenic,in-vitro ICABHN COc1ccccc1N1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(CO)nn2)CC1 ZINC000008254136 291314659 /nfs/dbraw/zinc/31/46/59/291314659.db2.gz VHWUWEVIMLHHOD-SXLOBPIMSA-N 0 3 440.548 0.838 40 0 biogenic,in-vitro ICABHN COc1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCCNC(C)=O)nn2)cc1 ZINC000008299062 291313794 /nfs/dbraw/zinc/31/37/94/291313794.db2.gz YKMWREQRRVZKRI-NSHGMRRFSA-N 0 3 426.521 0.916 40 0 biogenic,in-vitro ICABHN CC(=O)NCCNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000008299073 291310594 /nfs/dbraw/zinc/31/05/94/291310594.db2.gz MIPUQHSQWFNHOI-DSKINZAPSA-N 0 3 426.521 0.820 40 0 biogenic,in-vitro ICABHN CN(C)CCNC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O ZINC000010111594 569221123 /nfs/dbraw/zinc/22/11/23/569221123.db2.gz SXUMFEDMWMTHOW-UHFFFAOYSA-N 0 3 425.292 0.735 40 0 ICABHN COc1cc([C@@H]2NC(=N)NC(=N)N2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC ZINC000012410619 522929546 /nfs/dbraw/zinc/92/95/46/522929546.db2.gz JMIQVZFZDDUZCH-MRXNPFEDSA-N 0 3 434.478 0.927 40 0 ICABHN NC(=O)C1CCN(C(=O)[C@H]2CN3CC[C@H]2C[C@@H]3Cn2cc(-c3cccc(N)c3)nn2)CC1 ZINC000015672378 291316075 /nfs/dbraw/zinc/31/60/75/291316075.db2.gz URPQZJAUJLTZMU-DBVUQKKJSA-N 0 3 437.548 0.962 40 0 biogenic,in-vitro ICABHN CCOc1cc(CNCCNC(=O)c2nonc2N)ccc1OCC(=O)NC(C)(C)C ZINC000016688911 556627047 /nfs/dbraw/zinc/62/70/47/556627047.db2.gz OWKHSRLFZRJNPY-UHFFFAOYSA-N 0 3 434.497 0.864 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCC[N@H+](C4CCOCC4)C3)[n-]c(=O)c2C1 ZINC000019583759 556821420 /nfs/dbraw/zinc/82/14/20/556821420.db2.gz YDSZUARSIWUSOJ-CQSZACIVSA-N 0 3 425.555 0.705 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCC[N@@H+](C4CCOCC4)C3)[n-]c(=O)c2C1 ZINC000019583759 556821419 /nfs/dbraw/zinc/82/14/19/556821419.db2.gz YDSZUARSIWUSOJ-CQSZACIVSA-N 0 3 425.555 0.705 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCC[N@H+](C4CCOCC4)C3)[n-]c(=O)c2C1 ZINC000019583761 556821352 /nfs/dbraw/zinc/82/13/52/556821352.db2.gz YDSZUARSIWUSOJ-AWEZNQCLSA-N 0 3 425.555 0.705 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCC[N@@H+](C4CCOCC4)C3)[n-]c(=O)c2C1 ZINC000019583761 556821349 /nfs/dbraw/zinc/82/13/49/556821349.db2.gz YDSZUARSIWUSOJ-AWEZNQCLSA-N 0 3 425.555 0.705 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCC[N@@H+](CC4=CCCOC4)C3)[n-]c(=O)c2C1 ZINC000019583764 556821282 /nfs/dbraw/zinc/82/12/82/556821282.db2.gz QSWOKVUMZCYIPC-MRXNPFEDSA-N 0 3 437.566 0.873 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCC[N@H+](CC4=CCCOC4)C3)[n-]c(=O)c2C1 ZINC000019583764 556821280 /nfs/dbraw/zinc/82/12/80/556821280.db2.gz QSWOKVUMZCYIPC-MRXNPFEDSA-N 0 3 437.566 0.873 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCC[N@@H+](CC4=CCCOC4)C3)[n-]c(=O)c2C1 ZINC000019583767 556821337 /nfs/dbraw/zinc/82/13/37/556821337.db2.gz QSWOKVUMZCYIPC-INIZCTEOSA-N 0 3 437.566 0.873 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCC[N@H+](CC4=CCCOC4)C3)[n-]c(=O)c2C1 ZINC000019583767 556821333 /nfs/dbraw/zinc/82/13/33/556821333.db2.gz QSWOKVUMZCYIPC-INIZCTEOSA-N 0 3 437.566 0.873 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1 ZINC000019583796 556821260 /nfs/dbraw/zinc/82/12/60/556821260.db2.gz DZYBDPVDLVCIPZ-MRXNPFEDSA-N 0 3 432.550 0.709 40 0 ICABHN CN(C)S(=O)(=O)N1CCc2nc([C@H]3CCCN(Cc4cccnc4)C3)[nH]c(=O)c2C1 ZINC000019583799 556821424 /nfs/dbraw/zinc/82/14/24/556821424.db2.gz DZYBDPVDLVCIPZ-INIZCTEOSA-N 0 3 432.550 0.709 40 0 ICABHN C[C@H](C(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1)N1CCCC1 ZINC000019697766 556855486 /nfs/dbraw/zinc/85/54/86/556855486.db2.gz BOLKMNPNYDTGST-QGZVFWFLSA-N 0 3 430.553 0.692 40 0 ICABHN C[C@@H](C(=O)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1)N1CCCC1 ZINC000019697767 556855523 /nfs/dbraw/zinc/85/55/23/556855523.db2.gz BOLKMNPNYDTGST-KRWDZBQOSA-N 0 3 430.553 0.692 40 0 ICABHN C[C@@H]1CCCN(CC(=O)NCCc2nc(N3CCOCC3)ncc2C(=O)N2CCCC2)C1 ZINC000019697814 556855777 /nfs/dbraw/zinc/85/57/77/556855777.db2.gz NVBFOWBSCHVWDR-GOSISDBHSA-N 0 3 444.580 0.940 40 0 ICABHN C[C@H]1CCCN(CC(=O)NCCc2nc(N3CCOCC3)ncc2C(=O)N2CCCC2)C1 ZINC000019697815 556855761 /nfs/dbraw/zinc/85/57/61/556855761.db2.gz NVBFOWBSCHVWDR-SFHVURJKSA-N 0 3 444.580 0.940 40 0 ICABHN CCN(CC)CC(=O)N1CCC(N2C(=O)NC3(CCN(C(=O)C(C)C)CC3)C2=O)CC1 ZINC000019699381 556858597 /nfs/dbraw/zinc/85/85/97/556858597.db2.gz GLSIEGUTSKWEBJ-UHFFFAOYSA-N 0 3 435.569 0.888 40 0 ICABHN CC(=O)NCC(=O)N1CCC(N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)CC1 ZINC000019699460 569230627 /nfs/dbraw/zinc/23/06/27/569230627.db2.gz PJGSSAYQOGNJFF-UHFFFAOYSA-N 0 3 441.532 0.700 40 0 ICABHN CCN(CC)CC(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(C(=O)C(C)C)CC3)C2=O)C1 ZINC000019699590 556859117 /nfs/dbraw/zinc/85/91/17/556859117.db2.gz JYFFIASDJMFDOE-QGZVFWFLSA-N 0 3 435.569 0.888 40 0 ICABHN CCN(CC)CC(=O)N1CCC[C@H](N2C(=O)NC3(CCN(C(=O)C(C)C)CC3)C2=O)C1 ZINC000019699591 556859141 /nfs/dbraw/zinc/85/91/41/556859141.db2.gz JYFFIASDJMFDOE-KRWDZBQOSA-N 0 3 435.569 0.888 40 0 ICABHN CC(=O)NCC(=O)N1CCC[C@@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 ZINC000019699884 569230901 /nfs/dbraw/zinc/23/09/01/569230901.db2.gz BMWVROAAFJLFOJ-LJQANCHMSA-N 0 3 441.532 0.700 40 0 ICABHN CC(=O)NCC(=O)N1CCC[C@H](N2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)C1 ZINC000019699885 569230849 /nfs/dbraw/zinc/23/08/49/569230849.db2.gz BMWVROAAFJLFOJ-IBGZPJMESA-N 0 3 441.532 0.700 40 0 ICABHN CNc1nc(C2CCN(CCC(=O)N3CCOCC3)CC2)nc2c1CCN(C(C)=O)C2 ZINC000019710955 556875140 /nfs/dbraw/zinc/87/51/40/556875140.db2.gz VIWUICZZFCNNBM-UHFFFAOYSA-N 0 3 430.553 0.851 40 0 ICABHN COCCn1c(=O)n(C)c(=O)c2ccc(C3CCN(C(=O)C4CCN(C)CC4)CC3)nc21 ZINC000019743003 556887022 /nfs/dbraw/zinc/88/70/22/556887022.db2.gz AGZBLRAGGMYNCE-UHFFFAOYSA-N 0 3 443.548 0.789 40 0 ICABHN NC(=O)C1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(OC(F)(F)F)cc3)[C@@H]2O)CC1 ZINC000020463887 526857772 /nfs/dbraw/zinc/85/77/72/526857772.db2.gz RSDKNTKBZFDGLT-ZQOJQMTGSA-N 0 3 445.438 0.725 40 0 biogenic,in-vitro ICABHN Cc1ccc(C)c(N(CC(=O)NCCCN2CCN(C)CC2)S(=O)(=O)N(C)C)c1 ZINC000022511889 524117295 /nfs/dbraw/zinc/11/72/95/524117295.db2.gz KADYQSWQWPSDJK-UHFFFAOYSA-N 0 3 425.599 0.670 40 0 ICABHN CN1CCN(CCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1 ZINC000022525172 523897540 /nfs/dbraw/zinc/89/75/40/523897540.db2.gz JNKMDFLZTPZELK-KRWDZBQOSA-N 0 3 430.958 0.621 40 0 ICABHN CN1CCN(CCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)CC1 ZINC000022525178 523896531 /nfs/dbraw/zinc/89/65/31/523896531.db2.gz JNKMDFLZTPZELK-QGZVFWFLSA-N 0 3 430.958 0.621 40 0 ICABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1Cl ZINC000022829588 557271258 /nfs/dbraw/zinc/27/12/58/557271258.db2.gz MYKMGXBXJWYXIC-UHFFFAOYSA-N 0 3 432.974 0.868 40 0 ICABHN CN1CCN(CCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)CC1 ZINC000022829597 557271096 /nfs/dbraw/zinc/27/10/96/557271096.db2.gz DZXGBKBFJXXMDB-UHFFFAOYSA-N 0 3 447.399 0.969 40 0 ICABHN CN1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 ZINC000022829932 557271581 /nfs/dbraw/zinc/27/15/81/557271581.db2.gz IITLHXDSEREZCO-UHFFFAOYSA-N 0 3 444.985 0.728 40 0 ICABHN CCS(=O)(=O)N(CC(=O)NCCCN1CCN(C)CC1)c1ccc2c(c1)OCCO2 ZINC000022829991 557271707 /nfs/dbraw/zinc/27/17/07/557271707.db2.gz FKXGERFCJKQNIR-UHFFFAOYSA-N 0 3 440.566 0.368 40 0 ICABHN COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(CO)o3)CN21 ZINC000022922353 556341291 /nfs/dbraw/zinc/34/12/91/556341291.db2.gz JVIWVFOHASWUFU-XLSPSMHOSA-N 0 3 434.537 0.220 40 0 biogenic,in-vitro ICABHN Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCN(C)CC2)N3C)cc1 ZINC000022923502 556341488 /nfs/dbraw/zinc/34/14/88/556341488.db2.gz GIPWNCGSPMWBBI-XJUOHMSHSA-N 0 3 427.593 0.922 40 0 biogenic,in-vitro ICABHN COc1ccc(Cl)cc1N(CC(=O)NCCCN1CCN(C)CC1)S(C)(=O)=O ZINC000022933224 557051211 /nfs/dbraw/zinc/05/12/11/557051211.db2.gz PZJRKIINLUXBAS-UHFFFAOYSA-N 0 3 432.974 0.868 40 0 ICABHN CCS(=O)(=O)N(CC(=O)NCCCN1CCN(C)CC1)c1ccc2c(c1)OCO2 ZINC000022933312 557051068 /nfs/dbraw/zinc/05/10/68/557051068.db2.gz LVUHZWRFZFQIGM-UHFFFAOYSA-N 0 3 426.539 0.325 40 0 ICABHN CN1CCN(CCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)CC1 ZINC000022933457 557051343 /nfs/dbraw/zinc/05/13/43/557051343.db2.gz QKTJXJKOKXRNBS-UHFFFAOYSA-N 0 3 447.399 0.969 40 0 ICABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c(OC)c1 ZINC000022933905 557051611 /nfs/dbraw/zinc/05/16/11/557051611.db2.gz MVJJAKXUKGZKAB-UHFFFAOYSA-N 0 3 428.555 0.224 40 0 ICABHN COc1ccc(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1OC ZINC000022934581 557051947 /nfs/dbraw/zinc/05/19/47/557051947.db2.gz FNTDDCDQWVSXEL-UHFFFAOYSA-N 0 3 428.555 0.224 40 0 ICABHN CN1CCN(CCCNC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1 ZINC000022934607 557052036 /nfs/dbraw/zinc/05/20/36/557052036.db2.gz DVQWROGHLHFSBR-UHFFFAOYSA-N 0 3 440.566 0.715 40 0 ICABHN COc1ccc(OC)c(N(CC(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)c1 ZINC000022934714 557052211 /nfs/dbraw/zinc/05/22/11/557052211.db2.gz FGZMTHDSSUWNQK-UHFFFAOYSA-N 0 3 428.555 0.224 40 0 ICABHN CN1CCN(CCCNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1 ZINC000022934813 557052125 /nfs/dbraw/zinc/05/21/25/557052125.db2.gz PDEZCIFEIJZLCX-UHFFFAOYSA-N 0 3 447.399 0.969 40 0 ICABHN CCOc1ccc(N([C@@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1 ZINC000022934846 557052220 /nfs/dbraw/zinc/05/22/20/557052220.db2.gz IROMEZYMEKBOPD-KRWDZBQOSA-N 0 3 426.583 0.994 40 0 ICABHN CCOc1ccc(N([C@H](C)C(=O)NCCCN2CCN(C)CC2)S(C)(=O)=O)cc1 ZINC000022934850 557052006 /nfs/dbraw/zinc/05/20/06/557052006.db2.gz IROMEZYMEKBOPD-QGZVFWFLSA-N 0 3 426.583 0.994 40 0 ICABHN C[C@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000022934910 557052228 /nfs/dbraw/zinc/05/22/28/557052228.db2.gz KOFSVQXQGZYNLF-MRXNPFEDSA-N 0 3 440.566 0.366 40 0 ICABHN C[C@@H](C(=O)NCCCN1CCN(C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000022934914 557052187 /nfs/dbraw/zinc/05/21/87/557052187.db2.gz KOFSVQXQGZYNLF-INIZCTEOSA-N 0 3 440.566 0.366 40 0 ICABHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCN1CCN(C)CC1 ZINC000022935105 557052393 /nfs/dbraw/zinc/05/23/93/557052393.db2.gz RCWZRWHZYGGGPT-UHFFFAOYSA-N 0 3 440.566 0.083 40 0 ICABHN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3ccc(CO)o3)CN21)NCc1ccccc1 ZINC000022936792 556449740 /nfs/dbraw/zinc/44/97/40/556449740.db2.gz QDKSRJDHSCPBLQ-UEXGIBASSA-N 0 3 426.517 0.899 40 0 biogenic,in-vitro ICABHN COc1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)N4CCC(O)CC4)N3C2)cc1 ZINC000022937006 556450144 /nfs/dbraw/zinc/45/01/44/556450144.db2.gz ILCXZVGMXFUIJT-UEXGIBASSA-N 0 3 430.549 0.490 40 0 biogenic,in-vitro ICABHN CC(C)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)N1CCN(c3ccccn3)CC1)N2C ZINC000035442493 519688786 /nfs/dbraw/zinc/68/87/86/519688786.db2.gz CJERDTNQWWEJBT-JQVVWYNYSA-N 0 3 428.581 0.792 40 0 biogenic,in-vitro ICABHN CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 ZINC000057773748 569441421 /nfs/dbraw/zinc/44/14/21/569441421.db2.gz MINPRRZJGUNPCF-JXFKEZNVSA-N 0 3 428.537 0.585 40 0 ICABHN CC(C)[C@@H](N)C(=O)N[C@@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 ZINC000057773751 569441473 /nfs/dbraw/zinc/44/14/73/569441473.db2.gz MINPRRZJGUNPCF-OXJNMPFZSA-N 0 3 428.537 0.585 40 0 ICABHN CC(C)[C@H](N)C(=O)N[C@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 ZINC000057773755 569441469 /nfs/dbraw/zinc/44/14/69/569441469.db2.gz MINPRRZJGUNPCF-UZLBHIALSA-N 0 3 428.537 0.585 40 0 ICABHN CC(C)[C@@H](N)C(=O)N[C@H](C)C(=O)N1CCN(C(=O)CCn2ccc3ccncc32)CC1 ZINC000057773762 569441466 /nfs/dbraw/zinc/44/14/66/569441466.db2.gz MINPRRZJGUNPCF-OXQOHEQNSA-N 0 3 428.537 0.585 40 0 ICABHN CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3NC(=O)CN(C)CCN(C)C)[C@]12C ZINC000057774725 557264316 /nfs/dbraw/zinc/26/43/16/557264316.db2.gz UZYIJQGRWSRXSH-YCRNBWNJSA-N 0 3 442.564 0.729 40 0 ICABHN O=c1c2cc3c(cc2c(=O)n1CCN1CCCCC1)c(=O)n(CCN1CCCCC1)c3=O ZINC000059484439 557825330 /nfs/dbraw/zinc/82/53/30/557825330.db2.gz WIUDMRBXJBHDJV-UHFFFAOYSA-N 0 3 438.528 0.884 40 0 ICABHN COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(c2ncccn2)CC1 ZINC000067870884 291312647 /nfs/dbraw/zinc/31/26/47/291312647.db2.gz 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CC(=O)NC1CCN(C[C@@]2(O)CCN(Cc3ccc(OCCOCCO)cc3)C2)CC1 ZINC000257279524 556714923 /nfs/dbraw/zinc/71/49/23/556714923.db2.gz OGZYBLZXBUKADZ-QHCPKHFHSA-N 0 3 435.565 0.612 40 0 ICABHN CN1CCN([C@H]2CC[C@](CNC(=O)CN3CCOCC3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257283306 556715266 /nfs/dbraw/zinc/71/52/66/556715266.db2.gz OXSSXFPSIGVYCF-LSQMVHIFSA-N 0 3 444.620 0.924 40 0 ICABHN O=C(c1ccc(OCCN2CCCCC2)cc1)N1C[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)C1 ZINC000257284435 568704260 /nfs/dbraw/zinc/70/42/60/568704260.db2.gz PCRVEENCUYCAJO-OALUTQOASA-N 0 3 428.489 0.872 40 0 ICABHN Cc1cc(N2CC[C@@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1 ZINC000257292193 556716401 /nfs/dbraw/zinc/71/64/01/556716401.db2.gz QKKYIBWFQZNSBC-HSZRJFAPSA-N 0 3 441.532 0.754 40 0 ICABHN Cc1cc(N2CC[C@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1 ZINC000257292194 556716370 /nfs/dbraw/zinc/71/63/70/556716370.db2.gz QKKYIBWFQZNSBC-QHCPKHFHSA-N 0 3 441.532 0.754 40 0 ICABHN [NH3+]CCOc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Br)c(=O)[n-]c3=O)C2)c1 ZINC000257305458 568713798 /nfs/dbraw/zinc/71/37/98/568713798.db2.gz SQCOYSPOISXFIX-KBPBESRZSA-N 0 3 439.266 0.107 40 0 ICABHN COc1cc(CN2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCCN(C)C ZINC000257310797 556718416 /nfs/dbraw/zinc/71/84/16/556718416.db2.gz UGQCTRZZRYICCJ-IFMALSPDSA-N 0 3 447.536 0.086 40 0 ICABHN NCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1 ZINC000257316976 568718509 /nfs/dbraw/zinc/71/85/09/568718509.db2.gz VHURFKVHBMLLHI-SCPDWHHUSA-N 0 3 428.508 0.972 40 0 ICABHN O=C(N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O)c1ccc(OCCN2CCCC2)cc1 ZINC000257317563 568718869 /nfs/dbraw/zinc/71/88/69/568718869.db2.gz VKGQXYWZQNZSRC-KCZVDYSFSA-N 0 3 430.549 0.605 40 0 ICABHN O=C(COc1ccc(CNC[C@]2(O)CCCN(c3cnccn3)C2)cc1)N1CCOCC1 ZINC000257319388 556704161 /nfs/dbraw/zinc/70/41/61/556704161.db2.gz VSFPVMYNOIBOOA-HSZRJFAPSA-N 0 3 441.532 0.835 40 0 ICABHN O=C(COc1ccc(CNC[C@@]2(O)CCCN(c3cnccn3)C2)cc1)N1CCOCC1 ZINC000257319389 556704194 /nfs/dbraw/zinc/70/41/94/556704194.db2.gz VSFPVMYNOIBOOA-QHCPKHFHSA-N 0 3 441.532 0.835 40 0 ICABHN C[C@]1(O)CC2(CCN(C(=O)CCCC[NH3+])CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000257322561 568721074 /nfs/dbraw/zinc/72/10/74/568721074.db2.gz WGMMZFQGEQOHQX-KSSFIOAISA-N 0 3 428.917 0.805 40 0 ICABHN O=C(COc1ccc(CNC[C@]2(O)CCN(c3ncccn3)C2)cc1)N1CCOCC1 ZINC000257323892 556704898 /nfs/dbraw/zinc/70/48/98/556704898.db2.gz WMHAZGOLNXCITF-JOCHJYFZSA-N 0 3 427.505 0.445 40 0 ICABHN O=C(COc1ccc(CNC[C@@]2(O)CCN(c3ncccn3)C2)cc1)N1CCOCC1 ZINC000257323893 556704784 /nfs/dbraw/zinc/70/47/84/556704784.db2.gz WMHAZGOLNXCITF-QFIPXVFZSA-N 0 3 427.505 0.445 40 0 ICABHN COc1cc(CN2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)ccc1OCCN1CCC(C)CC1 ZINC000257325578 556704824 /nfs/dbraw/zinc/70/48/24/556704824.db2.gz WTOYKOACMOFJSF-RTBURBONSA-N 0 3 441.594 0.900 40 0 ICABHN C[NH+]1CCC(Cc2ccccc2)(C(=O)N2C[C@H](O)[C@@H](n3cc(F)c(=O)[n-]c3=O)C2)CC1 ZINC000257325755 568722868 /nfs/dbraw/zinc/72/28/68/568722868.db2.gz WUGPHWXCEAUBPC-ROUUACIJSA-N 0 3 430.480 0.787 40 0 ICABHN CN(C(=O)c1ccc(OCCN2CCCC2)cc1)[C@@H]1CC[C@@H](N2CCNC(=O)C2)[C@@H]1O ZINC000257338080 568727869 /nfs/dbraw/zinc/72/78/69/568727869.db2.gz YVSQOUZKSFCOLK-KCZVDYSFSA-N 0 3 430.549 0.557 40 0 ICABHN CCOc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000257338745 556706703 /nfs/dbraw/zinc/70/67/03/556706703.db2.gz YYUPZSURYTWYOO-VXKWHMMOSA-N 0 3 448.608 0.589 40 0 ICABHN CN1CCN(C[C@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 ZINC000257339906 556706990 /nfs/dbraw/zinc/70/69/90/556706990.db2.gz ZDQKCIJOUMSIBO-HSZRJFAPSA-N 0 3 432.565 0.108 40 0 ICABHN CN1CCN(C[C@@]2(O)CCN(Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 ZINC000257339907 556707170 /nfs/dbraw/zinc/70/71/70/556707170.db2.gz ZDQKCIJOUMSIBO-QHCPKHFHSA-N 0 3 432.565 0.108 40 0 ICABHN CC(=O)NC1CCN(C[C@]2(O)CCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)CC1 ZINC000257340771 568728884 /nfs/dbraw/zinc/72/88/84/568728884.db2.gz ZHMVVBRGJKKSTE-HSZRJFAPSA-N 0 3 442.564 0.858 40 0 ICABHN CC(=O)NC1CCN(C[C@@]2(O)CCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)CC1 ZINC000257340772 568728990 /nfs/dbraw/zinc/72/89/90/568728990.db2.gz ZHMVVBRGJKKSTE-QHCPKHFHSA-N 0 3 442.564 0.858 40 0 ICABHN CS(=O)(=O)N1CCN(c2cnc3ccc(C(=O)NCCN4CCCCC4)cc3n2)CC1 ZINC000306123900 568763043 /nfs/dbraw/zinc/76/30/43/568763043.db2.gz BAAXPEZEXWASNZ-UHFFFAOYSA-N 0 3 446.577 0.927 40 0 ICABHN CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC1(C3)CCN(Cc2cccnc2)CC1 ZINC000306132280 568767208 /nfs/dbraw/zinc/76/72/08/568767208.db2.gz LDQTVJFTEWEDFX-UHFFFAOYSA-N 0 3 429.546 0.795 40 0 ICABHN CN1CCN(c2ncccn2)C[C@H]1c1nnc2ccc(C(=O)NCCN3CCCC3)cn21 ZINC000306136103 568769219 /nfs/dbraw/zinc/76/92/19/568769219.db2.gz PJEUHSVIWYRVAG-SFHVURJKSA-N 0 3 435.536 0.838 40 0 ICABHN CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@@H](C(=O)N2CC[C@H](N(C)C)C2)C1 ZINC000306138414 568770476 /nfs/dbraw/zinc/77/04/76/568770476.db2.gz RXFJUAMBJOEUHU-AEFFLSMTSA-N 0 3 425.537 0.603 40 0 ICABHN CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@H](C(=O)N2CC[C@@H](N(C)C)C2)C1 ZINC000306138415 568770334 /nfs/dbraw/zinc/77/03/34/568770334.db2.gz RXFJUAMBJOEUHU-FUHWJXTLSA-N 0 3 425.537 0.603 40 0 ICABHN CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@@H](C(=O)N2CC[C@@H](N(C)C)C2)C1 ZINC000306138416 568770353 /nfs/dbraw/zinc/77/03/53/568770353.db2.gz RXFJUAMBJOEUHU-SJLPKXTDSA-N 0 3 425.537 0.603 40 0 ICABHN CC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2C[C@H](C(=O)N2CC[C@H](N(C)C)C2)C1 ZINC000306138417 568770545 /nfs/dbraw/zinc/77/05/45/568770545.db2.gz RXFJUAMBJOEUHU-WMZOPIPTSA-N 0 3 425.537 0.603 40 0 ICABHN CN1CCn2c(C(=O)NCCN3CCCC3)nnc2C12CCN(Cc1cccnc1)CC2 ZINC000306138593 568770676 /nfs/dbraw/zinc/77/06/76/568770676.db2.gz SBGFPHURZVDOMF-UHFFFAOYSA-N 0 3 438.580 0.935 40 0 ICABHN CS(=O)(=O)N1CCc2nc3n(c(=O)c2C1)CC1(C3)CCN(Cc2ccccn2)CC1 ZINC000306139611 568771310 /nfs/dbraw/zinc/77/13/10/568771310.db2.gz TVTDJBXWAWQIHC-UHFFFAOYSA-N 0 3 429.546 0.795 40 0 ICABHN COCCN1Cc2c(C(=O)N3CC[C@H](N(C)C)C3)cnn2-c2ccccc2S1(=O)=O ZINC000306141682 568772437 /nfs/dbraw/zinc/77/24/37/568772437.db2.gz WDTBPLHYHUKCMZ-HNNXBMFYSA-N 0 3 433.534 0.799 40 0 ICABHN COCCN1Cc2c(C(=O)N3CC[C@@H](N(C)C)C3)cnn2-c2ccccc2S1(=O)=O ZINC000306141683 568772432 /nfs/dbraw/zinc/77/24/32/568772432.db2.gz WDTBPLHYHUKCMZ-OAHLLOKOSA-N 0 3 433.534 0.799 40 0 ICABHN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@H](O)[C@H]3CN(C)C ZINC000584577191 568897572 /nfs/dbraw/zinc/89/75/72/568897572.db2.gz DEBGLQIKYVLMIP-FAHJTYSBSA-N 0 3 425.485 0.879 40 0 ICABHN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@@H](O)[C@@H]3CN(C)C ZINC000584577193 568897418 /nfs/dbraw/zinc/89/74/18/568897418.db2.gz DEBGLQIKYVLMIP-FOZYCNAUSA-N 0 3 425.485 0.879 40 0 ICABHN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@@H](O)[C@H]3CN(C)C ZINC000584577194 568897561 /nfs/dbraw/zinc/89/75/61/568897561.db2.gz DEBGLQIKYVLMIP-HLNIAZEUSA-N 0 3 425.485 0.879 40 0 ICABHN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(nc2-1)CC[C@H](O)[C@@H]3CN(C)C ZINC000584577195 568897533 /nfs/dbraw/zinc/89/75/33/568897533.db2.gz DEBGLQIKYVLMIP-OTURYTIQSA-N 0 3 425.485 0.879 40 0 ICABHN COc1cc(CNC[C@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 ZINC000585270746 568617159 /nfs/dbraw/zinc/61/71/59/568617159.db2.gz AVJYUXVNXWDQBV-HSZRJFAPSA-N 0 3 443.548 0.927 40 0 ICABHN COc1cc(CNC[C@@]2(O)CCN(c3ncccn3)C2)ccc1OCCN1CCOCC1 ZINC000585270749 568617138 /nfs/dbraw/zinc/61/71/38/568617138.db2.gz AVJYUXVNXWDQBV-QHCPKHFHSA-N 0 3 443.548 0.927 40 0 ICABHN COc1cc(CN2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCCN1CCOCC1 ZINC000585271344 568618141 /nfs/dbraw/zinc/61/81/41/568618141.db2.gz FKEYISIDKNVUHV-HSZRJFAPSA-N 0 3 435.565 0.675 40 0 ICABHN COc1cc(CN2CC[C@](O)(CN3CCOCC3)C2)ccc1OCCN1CCOCC1 ZINC000585271345 568618184 /nfs/dbraw/zinc/61/81/84/568618184.db2.gz FKEYISIDKNVUHV-QHCPKHFHSA-N 0 3 435.565 0.675 40 0 ICABHN CN(C)CCOc1ccc(CN2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)cc1 ZINC000585271758 557216380 /nfs/dbraw/zinc/21/63/80/557216380.db2.gz HFSPMYLOGGUIPK-TZIWHRDSSA-N 0 3 434.562 0.811 40 0 ICABHN CS(=O)(=O)NC[C@]1(O)CCN(Cc2cccc(OCCN3CCCCC3)c2)C[C@H]1O ZINC000585273056 557215222 /nfs/dbraw/zinc/21/52/22/557215222.db2.gz OYJYHMLAHLJNLF-NHCUHLMSSA-N 0 3 441.594 0.398 40 0 ICABHN COc1cc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273549 557215891 /nfs/dbraw/zinc/21/58/91/557215891.db2.gz QOJYBDNRDIRSCX-SFTDATJTSA-N 0 3 434.581 0.199 40 0 ICABHN COc1cc(CN2CC[C@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273922 557218052 /nfs/dbraw/zinc/21/80/52/557218052.db2.gz SYIVDPRCLZFIRK-DEOSSOPVSA-N 0 3 448.608 0.590 40 0 ICABHN COc1cc(CN2CC[C@@](O)(CN3CCN(C)CC3)C2)ccc1OCCN1CCOCC1 ZINC000585273923 557218096 /nfs/dbraw/zinc/21/80/96/557218096.db2.gz SYIVDPRCLZFIRK-XMMPIXPASA-N 0 3 448.608 0.590 40 0 ICABHN CC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCN4CCOCC4)cc3)C[C@@H]2O)CC1 ZINC000585274196 557218540 /nfs/dbraw/zinc/21/85/40/557218540.db2.gz UMQXWUMBOYQSBU-GOTSBHOMSA-N 0 3 432.565 0.107 40 0 ICABHN COc1cc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCCN(C)C ZINC000585274705 568618538 /nfs/dbraw/zinc/61/85/38/568618538.db2.gz ZONRDKZOLFIPSP-GGAORHGYSA-N 0 3 444.532 0.368 40 0 ICABHN CC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3cc(F)c(F)c(F)c3)C2)CC1 ZINC000585282452 557221683 /nfs/dbraw/zinc/22/16/83/557221683.db2.gz KIDQXRNXZJGLRK-PXNSSMCTSA-N 0 3 432.439 0.654 40 0 ICABHN CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccc(F)cc3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585282495 557221722 /nfs/dbraw/zinc/22/17/22/557221722.db2.gz FDHLRZNSVZCATK-INIZCTEOSA-N 0 3 442.557 0.096 40 0 ICABHN CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccc(F)cc3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585282498 557221677 /nfs/dbraw/zinc/22/16/77/557221677.db2.gz FDHLRZNSVZCATK-MRXNPFEDSA-N 0 3 442.557 0.096 40 0 ICABHN COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585283083 557222357 /nfs/dbraw/zinc/22/23/57/557222357.db2.gz PPNHVFRTUVYUPH-HSZRJFAPSA-N 0 3 436.549 0.745 40 0 ICABHN COCC(=O)N1CCN(CC2(O)CCOCC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 ZINC000585283088 557222401 /nfs/dbraw/zinc/22/24/01/557222401.db2.gz PPNHVFRTUVYUPH-QHCPKHFHSA-N 0 3 436.549 0.745 40 0 ICABHN CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585283104 557222507 /nfs/dbraw/zinc/22/25/07/557222507.db2.gz PTWYNEOHQZACAW-DEOSSOPVSA-N 0 3 447.576 0.951 40 0 ICABHN CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)c(C)c3)C2)CC1 ZINC000585283107 557222349 /nfs/dbraw/zinc/22/23/49/557222349.db2.gz PTWYNEOHQZACAW-XMMPIXPASA-N 0 3 447.576 0.951 40 0 ICABHN CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccc(C)cc3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585283259 557222899 /nfs/dbraw/zinc/22/28/99/557222899.db2.gz MOHHQXDTWNOOSV-GOSISDBHSA-N 0 3 438.594 0.266 40 0 ICABHN CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccc(C)cc3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585283261 557222875 /nfs/dbraw/zinc/22/28/75/557222875.db2.gz MOHHQXDTWNOOSV-SFHVURJKSA-N 0 3 438.594 0.266 40 0 ICABHN CNC(=O)[C@@H]1CN(CC2(O)CCN(c3cccc(C)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585283943 557223190 /nfs/dbraw/zinc/22/31/90/557223190.db2.gz PTAGMXYEMPPSTD-GOSISDBHSA-N 0 3 438.594 0.266 40 0 ICABHN CNC(=O)[C@H]1CN(CC2(O)CCN(c3cccc(C)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000585283946 557223491 /nfs/dbraw/zinc/22/34/91/557223491.db2.gz PTAGMXYEMPPSTD-SFHVURJKSA-N 0 3 438.594 0.266 40 0 ICABHN CCOC(=O)N1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3ccc(F)cc3)C2)CC1 ZINC000585284112 557223389 /nfs/dbraw/zinc/22/33/89/557223389.db2.gz VBAZPGQHEBXFMM-RXVVDRJESA-N 0 3 426.485 0.986 40 0 ICABHN CNC(=O)[C@H]1CN(CC2(O)CCN(c3ccccc3F)CC2)CCN(S(C)(=O)=O)C1 ZINC000585284640 557224128 /nfs/dbraw/zinc/22/41/28/557224128.db2.gz UIAMLFJXOBPSOA-INIZCTEOSA-N 0 3 442.557 0.096 40 0 ICABHN CNC(=O)[C@@H]1CN(CC2(O)CCN(c3ccccc3F)CC2)CCN(S(C)(=O)=O)C1 ZINC000585284642 557224248 /nfs/dbraw/zinc/22/42/48/557224248.db2.gz UIAMLFJXOBPSOA-MRXNPFEDSA-N 0 3 442.557 0.096 40 0 ICABHN C[C@@]1(O)CC2(CCN(C(=O)[C@@H]3CCCCN3)CC2)OC[C@H]1n1cnc2c1ncnc2N ZINC000585285726 568619087 /nfs/dbraw/zinc/61/90/87/568619087.db2.gz MGVSDTVDWMYRFF-BXTJHSDWSA-N 0 3 429.525 0.624 40 0 ICABHN CSCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1ccc(=O)[nH]c1=O)[C@@](C)(O)CO2 ZINC000585285900 568619089 /nfs/dbraw/zinc/61/90/89/568619089.db2.gz NNRCFUVNAPNKJF-DEYYWGMASA-N 0 3 426.539 0.103 40 0 ICABHN C[C@@]1(O)CC2(CCN(C(=O)[C@@H]3CCCCN3)CC2)OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000585286951 569585105 /nfs/dbraw/zinc/58/51/05/569585105.db2.gz YMVIFVHIUPTMLW-LRDNONRASA-N 0 3 444.540 0.206 40 0 ICABHN CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@](O)(COc3cc(C)cc(C)c3)C2)CC1 ZINC000585287224 557225995 /nfs/dbraw/zinc/22/59/95/557225995.db2.gz LBZMTVYQTPWZSY-DEOSSOPVSA-N 0 3 447.576 0.951 40 0 ICABHN CC(=O)N1CCC(O)(CN2CCN(C(C)=O)C[C@@](O)(COc3cc(C)cc(C)c3)C2)CC1 ZINC000585287225 557226334 /nfs/dbraw/zinc/22/63/34/557226334.db2.gz LBZMTVYQTPWZSY-XMMPIXPASA-N 0 3 447.576 0.951 40 0 ICABHN CN(C)C(=O)[C@@H]1CN([C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)CCN(S(C)(=O)=O)C1 ZINC000585288890 557226287 /nfs/dbraw/zinc/22/62/87/557226287.db2.gz LBFHFIBOBFNVOO-GSEOLPGOSA-N 0 3 439.578 0.629 40 0 ICABHN CN(C)C(=O)[C@H]1CN([C@H]2CCC[C@@H](Oc3ccccc3)[C@@H]2O)CCN(S(C)(=O)=O)C1 ZINC000585288897 557226272 /nfs/dbraw/zinc/22/62/72/557226272.db2.gz LBFHFIBOBFNVOO-IJXRJRJASA-N 0 3 439.578 0.629 40 0 ICABHN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCc2ccc3c(c2)OCCCO3)C1 ZINC000585288914 557226243 /nfs/dbraw/zinc/22/62/43/557226243.db2.gz AOLFSYJUIDVDEA-RTWAWAEBSA-N 0 3 434.514 0.734 40 0 ICABHN COc1ccc(OCCN(C)C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)cc1 ZINC000585289507 557226670 /nfs/dbraw/zinc/22/66/70/557226670.db2.gz JKSNPTXZUAIFKP-RTWAWAEBSA-N 0 3 436.530 0.802 40 0 ICABHN CCCC[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585290272 569585140 /nfs/dbraw/zinc/58/51/40/569585140.db2.gz AVNYVJPSWFEAQR-ARGWCVDVSA-N 0 3 446.556 0.582 40 0 ICABHN COc1ccc(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)CC[C@H]2O)cc1OC ZINC000585290727 557227907 /nfs/dbraw/zinc/22/79/07/557227907.db2.gz VUCYRJDIHUMUAF-RTWAWAEBSA-N 0 3 436.530 0.980 40 0 ICABHN Cn1ccnc1CC1CCN(C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585291113 557228652 /nfs/dbraw/zinc/22/86/52/557228652.db2.gz KSTHFBOJGASSAB-CTNGQTDRSA-N 0 3 434.562 0.471 40 0 ICABHN Cn1c2ccccc2nc1CCNC[C@]1(O)CN(S(=O)(=O)c2ccccc2)C[C@H]1O ZINC000585291115 557228677 /nfs/dbraw/zinc/22/86/77/557228677.db2.gz KUTSLXAPIUWKGC-CTNGQTDRSA-N 0 3 430.530 0.502 40 0 ICABHN CCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1ncnc3N)CO2 ZINC000585291147 557228710 /nfs/dbraw/zinc/22/87/10/557228710.db2.gz LFQCKHCZIVDNTE-BXTJHSDWSA-N 0 3 431.541 1.000 40 0 ICABHN CNc1cc(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)ccn1 ZINC000585291281 569583257 /nfs/dbraw/zinc/58/32/57/569583257.db2.gz MRRAXLUSFLVCPP-IRLDBZIGSA-N 0 3 446.573 1.099 40 0 ICABHN Cc1cc(=O)[nH]c(C2CCN(C[C@]3(O)CN(S(=O)(=O)c4ccccc4)C[C@H]3O)CC2)n1 ZINC000585291483 557228984 /nfs/dbraw/zinc/22/89/84/557228984.db2.gz QPPYAVGJUVDXLU-NQIIRXRSSA-N 0 3 448.545 0.467 40 0 ICABHN CC(C)C[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585291953 569585101 /nfs/dbraw/zinc/58/51/01/569585101.db2.gz UDDVGSBOXNZDPA-ARGWCVDVSA-N 0 3 446.556 0.438 40 0 ICABHN CCC[C@@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585292024 569585111 /nfs/dbraw/zinc/58/51/11/569585111.db2.gz VNCLNQWYYAEKHZ-VLXJIEOASA-N 0 3 432.529 0.192 40 0 ICABHN CC(C)C[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1ncnc3N)CO2 ZINC000585292321 557230349 /nfs/dbraw/zinc/23/03/49/557230349.db2.gz ZZKJUQDZHSTQFY-BXTJHSDWSA-N 0 3 431.541 0.856 40 0 ICABHN COc1ccc(CN2[C@@H]3CN(C4CCN(C(C)=O)CC4)C[C@@H]3OCCS2(=O)=O)cc1 ZINC001534645843 1071433759 /nfs/dbraw/zinc/43/37/59/1071433759.db2.gz KJCGOGZKIPCTPC-RTWAWAEBSA-N 0 3 437.562 0.921 40 0 ICABHN