smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)o1 ZINC000008724494 132291979 /nfs/dbraw/zinc/29/19/79/132291979.db2.gz GNVUMVXJQGLTOG-UHFFFAOYSA-N 0 3 432.568 3.981 50 0 IHAAHN CCN(CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021863248 520663306 /nfs/dbraw/zinc/66/33/06/520663306.db2.gz BYCHSGNIFQYQOJ-RUZDIDTESA-N 0 3 440.588 3.753 50 0 IHAAHN CC1CCN([C@@H](CNC(=O)COc2cccc(N3CCCC3=O)c2)c2cccs2)CC1 ZINC000012738862 521034404 /nfs/dbraw/zinc/03/44/04/521034404.db2.gz CKIHOLNTCIHJNI-NRFANRHFSA-N 0 3 441.597 3.843 50 0 IHAAHN CCC[C@]1(C2CCN(Cc3ccc(OCC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000014888777 521314201 /nfs/dbraw/zinc/31/42/01/521314201.db2.gz FMNVEMSVDQZILH-WIOPSUGQSA-N 0 3 443.588 3.567 50 0 IHAAHN CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)c1ccccc1N(C)C ZINC000012319301 521749282 /nfs/dbraw/zinc/74/92/82/521749282.db2.gz RAUNRTKRYRQWNQ-NRFANRHFSA-N 0 3 440.607 3.808 50 0 IHAAHN COC(=O)c1ccc(OC[C@@H](O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 ZINC000012857342 522146284 /nfs/dbraw/zinc/14/62/84/522146284.db2.gz UEKVKIUUCNQONB-MSOLQXFVSA-N 0 3 426.538 3.702 50 0 IHAAHN COc1ccc(-n2cc(CNCCN3CCC[C@H](O)C3)c(-c3ccccc3Cl)n2)cc1 ZINC000020534321 523329829 /nfs/dbraw/zinc/32/98/29/523329829.db2.gz SYWSXJJABHATIE-FQEVSTJZSA-N 0 3 440.975 3.748 50 0 IHAAHN CN(Cc1ccccc1)C[C@H](O)COc1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000020869107 523343898 /nfs/dbraw/zinc/34/38/98/523343898.db2.gz JLTOALWBELDSHP-MHZLTWQESA-N 0 3 445.607 3.881 50 0 IHAAHN COCCN(Cc1nc2ccccc2n1C)CC1CCN(Cc2ccccc2OC)CC1 ZINC000012207824 523777161 /nfs/dbraw/zinc/77/71/61/523777161.db2.gz WLJBGKLEAPUGDO-UHFFFAOYSA-N 0 3 436.600 3.943 50 0 IHAAHN COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H]2CCCN2[C@]12c1ccccc1N(C)C2=O ZINC000057992677 524239984 /nfs/dbraw/zinc/23/99/84/524239984.db2.gz QUKGRRJPRQBUTG-QDOIMOTRSA-N 0 3 425.916 3.643 50 0 biogenic IHAAHN Cc1cc(C)cc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c1 ZINC000020782122 524384070 /nfs/dbraw/zinc/38/40/70/524384070.db2.gz SNIQEMCFNDJKCO-NRFANRHFSA-N 0 3 431.584 3.763 50 0 IHAAHN COc1ccccc1OCC(=O)NC[C@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1 ZINC000012317649 524662329 /nfs/dbraw/zinc/66/23/29/524662329.db2.gz AUMCAURRWMBFNQ-LJQANCHMSA-N 0 3 440.588 3.873 50 0 IHAAHN C[C@H](Cc1cccnc1)N1CCC(Oc2ccc(C(=O)NCc3ccccn3)cc2)CC1 ZINC000012303626 524743017 /nfs/dbraw/zinc/74/30/17/524743017.db2.gz DWQLBKOAXWIYKV-HXUWFJFHSA-N 0 3 430.552 3.881 50 0 IHAAHN C[C@H](Cc1ccccn1)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000012308910 524743152 /nfs/dbraw/zinc/74/31/52/524743152.db2.gz ZJPHCDVVXQMDHZ-QGZVFWFLSA-N 0 3 433.512 3.527 50 0 IHAAHN COc1ccc(OC)c(NC(=O)NCc2c3c(sc2-n2cccc2)CN(C)CC3)c1 ZINC000020927188 524858990 /nfs/dbraw/zinc/85/89/90/524858990.db2.gz UQBBBMWYWJIDDI-UHFFFAOYSA-N 0 3 426.542 3.866 50 0 IHAAHN Cc1c(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)cnn1C ZINC000012714769 525720385 /nfs/dbraw/zinc/72/03/85/525720385.db2.gz QLYPNLBRRSSBEH-UHFFFAOYSA-N 0 3 432.568 3.744 50 0 IHAAHN Cc1cn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2s1 ZINC000012150910 525949020 /nfs/dbraw/zinc/94/90/20/525949020.db2.gz AQDLOIIMLQMJGR-INIZCTEOSA-N 0 3 446.960 3.757 50 0 IHAAHN COc1cccc(CNc2ncc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n2)c1 ZINC000021035559 526045933 /nfs/dbraw/zinc/04/59/33/526045933.db2.gz ZHEAZBNEJIQEKM-UHFFFAOYSA-N 0 3 445.567 3.800 50 0 IHAAHN CSc1ncccc1C(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000012455885 526222514 /nfs/dbraw/zinc/22/25/14/526222514.db2.gz UUDVEVFYUYNFJA-IBGZPJMESA-N 0 3 444.620 3.859 50 0 IHAAHN O[C@H](COc1ccccc1CNCc1ccc(C(F)(F)F)cc1)CN1CCSCC1 ZINC000012459492 526292213 /nfs/dbraw/zinc/29/22/13/526292213.db2.gz OVDJKJVZRQDXBM-FQEVSTJZSA-N 0 3 440.531 3.784 50 0 IHAAHN Fc1ccc(CN2CCC[C@H](c3nc4c5cnn(-c6ccccc6)c5ncn4n3)C2)cc1 ZINC000022485771 526333382 /nfs/dbraw/zinc/33/33/82/526333382.db2.gz ALVBQRWZZPWZKV-SFHVURJKSA-N 0 3 427.487 3.982 50 0 IHAAHN Cc1nnsc1C(=O)N(C)C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1 ZINC000012711362 526440214 /nfs/dbraw/zinc/44/02/14/526440214.db2.gz SANJPAPUWSEKOY-MRXNPFEDSA-N 0 3 426.508 3.892 50 0 IHAAHN O=C1Nc2ccccc2[C@@]12C(=C(O)c1ccccc1)[C@]1(C(=O)Nc3ccccc31)[C@@H]1CCCN12 ZINC000035361864 526797287 /nfs/dbraw/zinc/79/72/87/526797287.db2.gz VIMCJHGKXMIUOX-YRLQWRJRSA-N 0 3 449.510 3.701 50 0 biogenic IHAAHN O=C(c1ccccc1)C1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 ZINC000035361864 526797292 /nfs/dbraw/zinc/79/72/92/526797292.db2.gz VIMCJHGKXMIUOX-YRLQWRJRSA-N 0 3 449.510 3.701 50 0 biogenic IHAAHN O=C(NC1CC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000035871468 527494135 /nfs/dbraw/zinc/49/41/35/527494135.db2.gz LCCATPJKQSSUME-GMAHTHKFSA-N 0 3 443.513 3.890 50 0 IHAAHN COc1cc(NC(=O)CC[C@H]2CCCN(C(=O)CN3CCCCCC3)C2)cc(OC)c1 ZINC000011815905 556358809 /nfs/dbraw/zinc/35/88/09/556358809.db2.gz QGQAFEWEDNRWRU-LJQANCHMSA-N 0 3 431.577 3.537 50 0 IHAAHN CN1CCCN(C(=O)c2nc3sccn3c2CN2C[C@]3(C)C[C@H]2CC(C)(C)C3)CC1 ZINC000011820138 556361945 /nfs/dbraw/zinc/36/19/45/556361945.db2.gz UCIXOCQSQOUVEO-UZUQRXQVSA-N 0 3 429.634 3.574 50 0 IHAAHN O=S(=O)(NC[C@H]1CCC2(CCN(C/C=C/c3ccccc3)CC2)O1)c1ccccc1 ZINC000011839573 556364213 /nfs/dbraw/zinc/36/42/13/556364213.db2.gz MYSLTNGUQJSSOT-HWWNHIDJSA-N 0 3 426.582 3.692 50 0 IHAAHN COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1 ZINC000011843636 556366752 /nfs/dbraw/zinc/36/67/52/556366752.db2.gz XEUQFODBOOUAJE-UHFFFAOYSA-N 0 3 432.484 3.517 50 0 IHAAHN CC(=O)c1cc(C(=O)N(C)C[C@H]2CCCN(CCc3cccc(C(F)(F)F)c3)C2)[nH]n1 ZINC000011936545 556378834 /nfs/dbraw/zinc/37/88/34/556378834.db2.gz YSQZDYXIHLELHJ-QGZVFWFLSA-N 0 3 436.478 3.658 50 0 IHAAHN COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)[C@H]3CC(=O)c4ccccc43)O2)CC1 ZINC000012002734 556385905 /nfs/dbraw/zinc/38/59/05/556385905.db2.gz SGAVVZLEKYUVKW-REWPJTCUSA-N 0 3 448.563 3.695 50 0 IHAAHN COCc1ccc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)o1 ZINC000012055677 556393867 /nfs/dbraw/zinc/39/38/67/556393867.db2.gz FSIKBXDOGYDSKQ-UHFFFAOYSA-N 0 3 433.622 3.512 50 0 IHAAHN CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 ZINC000014732235 556437187 /nfs/dbraw/zinc/43/71/87/556437187.db2.gz QANCIWBSNHBJEU-UHFFFAOYSA-N 0 3 445.567 3.701 50 0 IHAAHN C[C@H](Cc1ccccc1F)NCc1cc(NC(=O)c2ccccn2)cc(C(=O)N(C)C)c1 ZINC000014994093 556476811 /nfs/dbraw/zinc/47/68/11/556476811.db2.gz HALFDGHQOHGZNZ-QGZVFWFLSA-N 0 3 434.515 3.896 50 0 IHAAHN COc1ccccc1CCN1C(=O)CC[C@@H]1CCNCc1cc2c(cc1Cl)OCO2 ZINC000014995671 556477645 /nfs/dbraw/zinc/47/76/45/556477645.db2.gz TUGUMTPAEKFNHV-GOSISDBHSA-N 0 3 430.932 3.791 50 0 IHAAHN O=c1c2c(ncn1Cc1ccncc1)sc1c2CC[C@H](NCc2ccc(F)cc2F)C1 ZINC000015003160 556480953 /nfs/dbraw/zinc/48/09/53/556480953.db2.gz WCEJHJFTYKXLCI-KRWDZBQOSA-N 0 3 438.503 3.827 50 0 IHAAHN CCc1ccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000015856097 556557670 /nfs/dbraw/zinc/55/76/70/556557670.db2.gz KRVGNGVREXBOLU-UHFFFAOYSA-N 0 3 449.595 3.534 50 0 IHAAHN O[C@H](COCc1ccc2c(c1)OCO2)CN1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000034870253 556584788 /nfs/dbraw/zinc/58/47/88/556584788.db2.gz VEXOBJRUMPTMPY-ROUUACIJSA-N 0 3 426.538 3.782 50 0 IHAAHN Cc1ccc(-c2nn(-c3ccccc3)cc2CCC(=O)NCCCN2CCN(C)CC2)cc1 ZINC000032974930 556596502 /nfs/dbraw/zinc/59/65/02/556596502.db2.gz RDXUYLGLSYASRI-UHFFFAOYSA-N 0 3 445.611 3.534 50 0 IHAAHN COc1cc(CNCc2ccc(F)cc2)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C ZINC000016363969 556603378 /nfs/dbraw/zinc/60/33/78/556603378.db2.gz ORMULBRIZSRIFS-UHFFFAOYSA-N 0 3 435.499 3.894 50 0 IHAAHN CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(C)C[C@H]12 ZINC000248085622 556686418 /nfs/dbraw/zinc/68/64/18/556686418.db2.gz BFOGSGSBDUJOMY-UNMCSNQZSA-N 0 3 439.357 3.535 50 0 biogenic IHAAHN CN(CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12)Cc1ccccc1 ZINC000013574621 556698246 /nfs/dbraw/zinc/69/82/46/556698246.db2.gz NOWWAJANJXDNIM-UHFFFAOYSA-N 0 3 444.000 3.922 50 0 IHAAHN O=C(CNC(=O)c1ccc(Cl)cc1Cl)NC[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058061241 556756159 /nfs/dbraw/zinc/75/61/59/556756159.db2.gz IELAHPHDLYBRAB-KRWDZBQOSA-N 0 3 434.367 3.752 50 0 IHAAHN CN(C)CCNC(=O)c1cccc(CNC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000058314167 556780364 /nfs/dbraw/zinc/78/03/64/556780364.db2.gz LLGRCJZADWNYNS-UHFFFAOYSA-N 0 3 428.536 3.871 50 0 IHAAHN Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1cc(N2CCCC2)nc(C)n1 ZINC000065365188 556835921 /nfs/dbraw/zinc/83/59/21/556835921.db2.gz JQPQPZDKNWMRBW-UHFFFAOYSA-N 0 3 440.935 3.844 50 0 IHAAHN CN1CCN(c2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000067602220 556843555 /nfs/dbraw/zinc/84/35/55/556843555.db2.gz KOECDDYQIDLFGZ-UHFFFAOYSA-N 0 3 426.992 3.943 50 0 IHAAHN Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(N3CCCC3)nc(C)n2)CC1 ZINC000067614234 556844870 /nfs/dbraw/zinc/84/48/70/556844870.db2.gz TXGWZVMRXXEVCR-UHFFFAOYSA-N 0 3 448.596 3.780 50 0 IHAAHN CCCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4ccccc4)ncn3)cc2)CC1 ZINC000033261354 556900490 /nfs/dbraw/zinc/90/04/90/556900490.db2.gz JQHWPEJTJDAXDC-UHFFFAOYSA-N 0 3 444.583 3.645 50 0 IHAAHN COc1ccccc1OCCNC[C@@H](O)COc1cc(C)c(OC(=O)C(C)C)c(C)c1C ZINC000019800212 556917387 /nfs/dbraw/zinc/91/73/87/556917387.db2.gz YUZMOGBQPNIKNZ-HXUWFJFHSA-N 0 3 445.556 3.590 50 0 IHAAHN COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@H](C)N1CCN(C2CCCCC2)CC1 ZINC000019948807 556954458 /nfs/dbraw/zinc/95/44/58/556954458.db2.gz RQYJLKUFFIDFFJ-KRWDZBQOSA-N 0 3 426.561 3.540 50 0 IHAAHN O=C(CC1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1ccc(F)c(Cl)c1 ZINC000020103496 556981049 /nfs/dbraw/zinc/98/10/49/556981049.db2.gz IRUSARGJGGKHKR-KUHUBIRLSA-N 0 3 442.878 3.924 50 0 IHAAHN Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCCN3CCCCCC3)c2cc1C ZINC000032945093 557028321 /nfs/dbraw/zinc/02/83/21/557028321.db2.gz ZWUILGUHYOWQMK-MRXNPFEDSA-N 0 3 438.494 3.585 50 0 IHAAHN CCN(CC)[C@@H](CNC(=O)[C@@H](NC(=O)C1CCCCC1)C(C)C)c1cccc(OC)c1 ZINC000022969332 557055018 /nfs/dbraw/zinc/05/50/18/557055018.db2.gz UUPJTJGJUZKZQU-GOTSBHOMSA-N 0 3 431.621 3.915 50 0 IHAAHN C[C@@H](C(=O)N1CCC[C@@H]2CN(Cc3ccsc3)CC[C@H]21)c1n[nH]c(=O)c2ccccc21 ZINC000023130688 557066686 /nfs/dbraw/zinc/06/66/86/557066686.db2.gz BZSQTBQJVCZHEW-HGHGUNKESA-N 0 3 436.581 3.601 50 0 IHAAHN Cc1cccc(-c2ncc(CN3CCC[C@@H](CCC(=O)N(C)C4CCN(C)CC4)C3)cn2)c1 ZINC000023145009 557068249 /nfs/dbraw/zinc/06/82/49/557068249.db2.gz MZENPEUZBWFCOF-QFIPXVFZSA-N 0 3 449.643 3.997 50 0 IHAAHN CC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 ZINC000023411677 557091749 /nfs/dbraw/zinc/09/17/49/557091749.db2.gz YFIITXKJSADHAA-JOCHJYFZSA-N 0 3 439.475 3.751 50 0 IHAAHN CCCCc1ccc(NC(=O)Cn2cnc3c(c2=O)CN(Cc2ccccc2)CC3)cc1 ZINC000049400747 557096241 /nfs/dbraw/zinc/09/62/41/557096241.db2.gz UVKFKBUBUIEPJC-UHFFFAOYSA-N 0 3 430.552 3.783 50 0 IHAAHN CCN1CCN(c2ccc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)cc2C)CC1 ZINC000024774372 557166238 /nfs/dbraw/zinc/16/62/38/557166238.db2.gz IIGHQYUNKZVPRV-UHFFFAOYSA-N 0 3 448.611 3.936 50 0 IHAAHN CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1 ZINC000101180472 557262772 /nfs/dbraw/zinc/26/27/72/557262772.db2.gz IZFKBBWLZQVYJB-ZRBLBEILSA-N 0 3 445.450 3.835 50 0 IHAAHN Cc1ccc(C(=O)N2N[C@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1 ZINC000103588268 557439895 /nfs/dbraw/zinc/43/98/95/557439895.db2.gz HSCXWVCBXQDGDC-DNVJHFABSA-N 0 3 443.478 3.702 50 0 IHAAHN CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1 ZINC000226807831 557809096 /nfs/dbraw/zinc/80/90/96/557809096.db2.gz IZFKBBWLZQVYJB-YTFSRNRJSA-N 0 3 445.450 3.835 50 0 IHAAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000006576904 562947315 /nfs/dbraw/zinc/94/73/15/562947315.db2.gz KGEQGIAXPBGPBH-VSKRKVRLSA-N 0 3 434.423 3.591 50 0 IHAAHN COc1ccc(OC)c([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000008601380 562955304 /nfs/dbraw/zinc/95/53/04/562955304.db2.gz OMTXJQUPLRWQGK-QFIPXVFZSA-N 0 3 436.508 3.616 50 0 IHAAHN Cc1cc(CN2CCC(CNC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C)o1 ZINC000043941143 568743666 /nfs/dbraw/zinc/74/36/66/568743666.db2.gz HIFHQDSVUMPRRH-UHFFFAOYSA-N 0 3 437.462 3.882 50 0 IHAAHN CCCN(CC(=O)Nc1cccc(I)c1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C ZINC000084750352 568800944 /nfs/dbraw/zinc/80/09/44/568800944.db2.gz SAZXOMCXQUIHQK-JQHSSLGASA-N 0 3 442.341 3.755 50 0 IHAAHN CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 ZINC000299785978 568757516 /nfs/dbraw/zinc/75/75/16/568757516.db2.gz PDMDBAMGNFTONE-KRWDZBQOSA-N 0 3 436.585 3.791 50 0 IHAAHN O=S(=O)([N-]Cc1ccccc1C[NH+]1CCCC1)c1cc(Br)ccc1F ZINC000084505916 568798425 /nfs/dbraw/zinc/79/84/25/568798425.db2.gz NCPSJPFRUJMLJZ-UHFFFAOYSA-N 0 3 427.339 3.663 50 0 IHAAHN CN(C)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@]1(C)C(=O)NC1CCCCCCC1 ZINC000015678247 568804729 /nfs/dbraw/zinc/80/47/29/568804729.db2.gz NTVDOEUKRRBIPQ-RUZDIDTESA-N 0 3 440.588 3.753 50 0 IHAAHN CCCN1CCN(CCNC(=O)c2ccc(Nc3ccnc(-c4ccccc4)n3)cc2)CC1 ZINC000085649889 568831240 /nfs/dbraw/zinc/83/12/40/568831240.db2.gz MWOYDAQNPDDZIH-UHFFFAOYSA-N 0 3 444.583 3.645 50 0 IHAAHN C[C@@H]1CCC[C@@H](N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccc3c(c2)OCO3)[C@H]1C ZINC000242339133 568912737 /nfs/dbraw/zinc/91/27/37/568912737.db2.gz ZFEVUIHAYNXJLX-LLGFUMIMSA-N 0 3 437.540 3.780 50 0 IHAAHN CC(C)c1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCCN(C)C)cc2)n1 ZINC000006695491 568952483 /nfs/dbraw/zinc/95/24/83/568952483.db2.gz OYWLJGVNRGVCMW-UHFFFAOYSA-N 0 3 427.618 3.784 50 0 IHAAHN CCN1c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2C(=O)N2CCCCC[C@H]12 ZINC000169765966 569096947 /nfs/dbraw/zinc/09/69/47/569096947.db2.gz UTUTVMSCZFWSRK-XMMPIXPASA-N 0 3 438.616 3.959 50 0 IHAAHN O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000036477422 569113081 /nfs/dbraw/zinc/11/30/81/569113081.db2.gz ZVTHZKNSRZHPIO-RTWAWAEBSA-N 0 3 434.609 3.866 50 0 IHAAHN CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C4CCCCC4)CC3)C2)ncn1 ZINC000065244839 569121528 /nfs/dbraw/zinc/12/15/28/569121528.db2.gz NTOSCBQINRKSPI-NRFANRHFSA-N 0 3 442.652 3.772 50 0 IHAAHN Cc1ccc(N2CCN(C(=O)c3cccc(N4CCN[C@@H](c5ccccc5)C4)n3)CC2)cc1 ZINC000065256318 569123155 /nfs/dbraw/zinc/12/31/55/569123155.db2.gz SJVFGUWSPRXLMR-RUZDIDTESA-N 0 3 441.579 3.503 50 0 IHAAHN CCN(CC)C(=O)c1cc2c(s1)CC[C@@H](C(=O)N1CCN(C3CCCCC3)CC1)C2 ZINC000065272689 569129124 /nfs/dbraw/zinc/12/91/24/569129124.db2.gz JWQGYTVRYISIIY-GOSISDBHSA-N 0 3 431.646 3.812 50 0 IHAAHN CC[C@@H]1CN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)[C@H](CC)CN1CC(C)(C)O ZINC000170606129 569143887 /nfs/dbraw/zinc/14/38/87/569143887.db2.gz UBLUOPBACAMGHG-DHIUTWEWSA-N 0 3 426.605 3.634 50 0 IHAAHN CCOC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)C(C)S(=O)(=O)C(C)C ZINC000089960797 569169089 /nfs/dbraw/zinc/16/90/89/569169089.db2.gz JKSPPFLYESLBCL-LRDDRELGSA-N 0 3 438.373 3.658 50 0 IHAAHN CN(C)CCCn1c(-c2ccc(S(=O)(=O)N(C)C)cc2)csc1=Nc1ccccc1 ZINC000252477932 569186026 /nfs/dbraw/zinc/18/60/26/569186026.db2.gz XZMNTKSGZLQXDB-UHFFFAOYSA-N 0 3 444.626 3.651 50 0 IHAAHN CC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)c4c[nH]c5ccccc45)CC3)C2)CC1 ZINC000581820210 569211752 /nfs/dbraw/zinc/21/17/52/569211752.db2.gz YBRXZRBZHMZGSK-NRFANRHFSA-N 0 3 438.616 3.595 50 0 IHAAHN C[C@H](N[C@@H]1[C@H](C)CCN(C(=O)OC(C)(C)C)[C@H]1C)C(=O)N[C@@H]1CCOc2ccccc21 ZINC000253417260 569266502 /nfs/dbraw/zinc/26/65/02/569266502.db2.gz BDHHDZHTZOLZIQ-BFDCFGGLSA-N 0 3 431.577 3.639 50 0 IHAAHN Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCN3CCCCCC3)C(C)C)CC2)cc1 ZINC000253419971 569266745 /nfs/dbraw/zinc/26/67/45/569266745.db2.gz GMXZAAKHTBRPMU-UHFFFAOYSA-N 0 3 449.661 3.509 50 0 IHAAHN Cc1nn(-c2ccc(Cl)cc2Cl)c(C)c1CC(=O)NC[C@]1(N(C)C)CCSC1 ZINC000078998573 569321748 /nfs/dbraw/zinc/32/17/48/569321748.db2.gz UFKHFQCOAFQVFB-HXUWFJFHSA-N 0 3 441.428 3.892 50 0 IHAAHN O=C(CCNc1ncc(C(F)(F)F)cc1Cl)NCC1CCN(c2ccncc2)CC1 ZINC000095459336 569369436 /nfs/dbraw/zinc/36/94/36/569369436.db2.gz UFIVWGLYEXGPCI-UHFFFAOYSA-N 0 3 441.885 3.984 50 0 IHAAHN O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(CCc2ccc3c(c2)OCCO3)C1 ZINC000096007811 569379436 /nfs/dbraw/zinc/37/94/36/569379436.db2.gz UXIRVLKDQSZNIU-MRXNPFEDSA-N 0 3 446.345 3.509 50 0 IHAAHN O=C(/C=C\c1ccccc1)N1CCC(C(=O)NC[C@@H](c2cccs2)N2CCCC2)CC1 ZINC000096578939 569401514 /nfs/dbraw/zinc/40/15/14/569401514.db2.gz OYWGSKNWCALNBB-YRBAHSOBSA-N 0 3 437.609 3.953 50 0 IHAAHN Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@H]3CCC[N@@H+]4CCCC[C@H]34)c(=O)oc12 ZINC000299754465 569409104 /nfs/dbraw/zinc/40/91/04/569409104.db2.gz RPJDHOMFOULMDT-WIYYLYMNSA-N 0 3 426.557 3.771 50 0 biogenic IHAAHN Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@H]3CCC[N@H+]4CCCC[C@H]34)c(=O)oc12 ZINC000299754465 569409105 /nfs/dbraw/zinc/40/91/05/569409105.db2.gz RPJDHOMFOULMDT-WIYYLYMNSA-N 0 3 426.557 3.771 50 0 biogenic IHAAHN CCC1CCC(N(C)CC(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1 ZINC000058009020 569444738 /nfs/dbraw/zinc/44/47/38/569444738.db2.gz ATSPFENKSBUWCF-UHFFFAOYSA-N 0 3 447.645 3.651 50 0 IHAAHN CCN1CCN(Cc2ccccc2CNC(=O)c2csc(-c3ccc(O)cc3)n2)CC1 ZINC000058305187 569452796 /nfs/dbraw/zinc/45/27/96/569452796.db2.gz GHFCITFBLHGVEX-UHFFFAOYSA-N 0 3 436.581 3.583 50 0 IHAAHN COc1cc(CN[C@@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)ccc1O ZINC000067246290 569465993 /nfs/dbraw/zinc/46/59/93/569465993.db2.gz KHKXYTFFTJBMEP-HXUWFJFHSA-N 0 3 436.487 3.556 50 0 IHAAHN CC(C)[C@@H](NCC(=O)N1CCN(Cc2cccs2)CC1)c1ccc2c(c1)OCCCO2 ZINC000008747856 569473176 /nfs/dbraw/zinc/47/31/76/569473176.db2.gz FERHEOMQNHOSMA-XMMPIXPASA-N 0 3 443.613 3.541 50 0 IHAAHN CC(C)[C@H](CNC(=O)CSc1nncn1-c1cccc(Cl)c1)N1CCC(C)CC1 ZINC000040107984 569488511 /nfs/dbraw/zinc/48/85/11/569488511.db2.gz CFRWTKXCSBKMJA-IBGZPJMESA-N 0 3 436.025 3.886 50 0 IHAAHN COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C ZINC000009520934 569544421 /nfs/dbraw/zinc/54/44/21/569544421.db2.gz UUYAGFWBCPEWLL-UHFFFAOYSA-N 0 3 430.526 3.604 50 0 IHAAHN CCOc1ccc([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2CCCN(C)C)cc1 ZINC000010233223 569579581 /nfs/dbraw/zinc/57/95/81/569579581.db2.gz BSMIBAVMENUODS-JOCHJYFZSA-N 0 3 436.508 3.697 50 0 IHAAHN FC(F)(F)COc1nc(N(c2ccccc2)c2ccccc2)nc(N2CCNCC2)n1 ZINC000008435316 132281948 /nfs/dbraw/zinc/28/19/48/132281948.db2.gz GVARBTZTWONXQT-UHFFFAOYSA-N 0 3 430.434 3.692 50 0 IHAAHN CCOc1cc(CNC(=O)[C@@H]2CCCN(c3ccncc3)C2)cc(OCC)c1OCC ZINC000033128807 517722524 /nfs/dbraw/zinc/72/25/24/517722524.db2.gz LNWQTXHZCUSMBN-LJQANCHMSA-N 0 3 427.545 3.811 50 0 IHAAHN CCOC(=O)[C@]1(CCc2ccccc2)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 ZINC000012581150 521353707 /nfs/dbraw/zinc/35/37/07/521353707.db2.gz DSFVTXRNXYHMOT-SANMLTNESA-N 0 3 435.568 3.994 50 0 IHAAHN CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@@]23c2cc(C)ccc2NC3=O)cc1 ZINC000012889998 521513022 /nfs/dbraw/zinc/51/30/22/521513022.db2.gz VORDSJCBYIFJSS-UTAZYMRLSA-N 0 3 449.551 3.982 50 0 biogenic IHAAHN CCN1CCN(CCNC(=O)c2cc(-c3ccccc3)c(N3CCCCC3)s2)CC1 ZINC000020597670 521682724 /nfs/dbraw/zinc/68/27/24/521682724.db2.gz ZEZBUSXOZQEJGD-UHFFFAOYSA-N 0 3 426.630 3.773 50 0 IHAAHN COc1c2c(cc(C[C@H]3CC(CNCCc4ccc(Cl)cc4)=NO3)c1OC)OCO2 ZINC000012418039 521884129 /nfs/dbraw/zinc/88/41/29/521884129.db2.gz FHDFOOLEZAEVSE-SFHVURJKSA-N 0 3 432.904 3.606 50 0 IHAAHN COc1cc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c(Cl)cc1O ZINC000012431569 522376613 /nfs/dbraw/zinc/37/66/13/522376613.db2.gz IQFGQPDIFWZDQS-QGZVFWFLSA-N 0 3 438.012 3.599 50 0 IHAAHN CC[C@H](NCC(=O)Nc1ccccc1N1CCOCC1)c1ccc(Br)cc1 ZINC000012555194 522566983 /nfs/dbraw/zinc/56/69/83/522566983.db2.gz VXMKRJJJQOLCNT-SFHVURJKSA-N 0 3 432.362 3.965 50 0 IHAAHN COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1cccc(-c3ccccc3C)c1)CC2 ZINC000020598962 522955701 /nfs/dbraw/zinc/95/57/01/522955701.db2.gz OWHDTLWBFYGUGC-HXUWFJFHSA-N 0 3 447.583 3.526 50 0 IHAAHN CN(Cc1cccc(OCCNC(=O)[C@H]2CCCCN2C)c1)Cc1cccc2cccnc21 ZINC000012338169 523317109 /nfs/dbraw/zinc/31/71/09/523317109.db2.gz LIPVAPWGJJRTOA-RUZDIDTESA-N 0 3 446.595 3.846 50 0 IHAAHN CCn1ncc(CN2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1C ZINC000012455805 523691505 /nfs/dbraw/zinc/69/15/05/523691505.db2.gz SJGKQGVLANVULV-IBGZPJMESA-N 0 3 428.577 3.537 50 0 IHAAHN CO[C@H](C(=O)Nc1ccnn1C1CCN(Cc2ccc3nonc3c2)CC1)c1ccccc1 ZINC000012577014 523834153 /nfs/dbraw/zinc/83/41/53/523834153.db2.gz IYPADUNBLAJCPZ-QHCPKHFHSA-N 0 3 446.511 3.583 50 0 IHAAHN Cc1cccc(-n2ccnc2CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)c1 ZINC000012307276 524145048 /nfs/dbraw/zinc/14/50/48/524145048.db2.gz HASHDAHYTBHTLJ-JOCHJYFZSA-N 0 3 437.632 3.726 50 0 IHAAHN COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@@]23c2ccccc2NC3=O)cc1 ZINC000035365933 524618208 /nfs/dbraw/zinc/61/82/08/524618208.db2.gz GAPVBHBNQIVAFM-WSNOQYBDSA-N 0 3 427.504 3.702 50 0 biogenic IHAAHN COc1ccccc1OCC(=O)NC[C@@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1 ZINC000012317648 524661855 /nfs/dbraw/zinc/66/18/55/524661855.db2.gz AUMCAURRWMBFNQ-IBGZPJMESA-N 0 3 440.588 3.873 50 0 IHAAHN C[C@H](Cc1cnccn1)NCc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000020917168 524766371 /nfs/dbraw/zinc/76/63/71/524766371.db2.gz KFZVXUHBUIBHMQ-QGZVFWFLSA-N 0 3 440.979 3.905 50 0 IHAAHN COc1ccc([C@@H](CNC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)N2CCCC2)cc1 ZINC000022505293 525185355 /nfs/dbraw/zinc/18/53/55/525185355.db2.gz PATIKANYTSWRAU-JOCHJYFZSA-N 0 3 435.572 3.976 50 0 IHAAHN COc1ccc([C@H](CNCC(=O)Nc2ccccc2-c2ccccc2)N2CCOCC2)cc1 ZINC000022038440 525359016 /nfs/dbraw/zinc/35/90/16/525359016.db2.gz GSBINIZEDSGDPP-SANMLTNESA-N 0 3 445.563 3.964 50 0 IHAAHN Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012279501 527084596 /nfs/dbraw/zinc/08/45/96/527084596.db2.gz WWCAPSNCMVPXMW-UHFFFAOYSA-N 0 3 443.617 3.501 50 0 IHAAHN O=S(=O)(N[C@@H]1CCCC[C@@H]1N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1 ZINC000020441716 527236787 /nfs/dbraw/zinc/23/67/87/527236787.db2.gz KSXFVFBADVPBKS-YADHBBJMSA-N 0 3 440.053 3.880 50 0 IHAAHN O=C(Nc1cccc(-n2cccn2)c1)[C@H]1CCCN(Cc2cccc(-n3cccn3)c2)C1 ZINC000012584013 527318212 /nfs/dbraw/zinc/31/82/12/527318212.db2.gz KECQZCQJOWNRKH-NRFANRHFSA-N 0 3 426.524 3.909 50 0 IHAAHN COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(OC)cc3)CC2)c(Cl)c1 ZINC000011878364 556371027 /nfs/dbraw/zinc/37/10/27/556371027.db2.gz SPCSAYAKPQITAY-UHFFFAOYSA-N 0 3 432.948 3.768 50 0 IHAAHN CC(=O)c1ccc(OCC(=O)N(C)C[C@H]2CCCN(CCc3ccccc3F)C2)cc1 ZINC000011934647 556377660 /nfs/dbraw/zinc/37/76/60/556377660.db2.gz XJFVIMYZMBHSND-HXUWFJFHSA-N 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CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccccc1Cl)CC2 ZINC000014535111 556422722 /nfs/dbraw/zinc/42/27/22/556422722.db2.gz CNSBLHRNXJWFOP-UHFFFAOYSA-N 0 3 440.975 3.987 50 0 IHAAHN CC1=C(CCN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)C(C)(C)CCC1 ZINC000014879958 556453089 /nfs/dbraw/zinc/45/30/89/556453089.db2.gz MLFBBDASCIWBQS-UHFFFAOYSA-N 0 3 435.616 3.912 50 0 IHAAHN O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1 ZINC000013117606 556470408 /nfs/dbraw/zinc/47/04/08/556470408.db2.gz AYOKSZVWFYHSOK-UHFFFAOYSA-N 0 3 443.547 3.990 50 0 IHAAHN CC[C@H]1CN(CCC(=O)NCCCn2ncc3ccccc32)Cc2cc(OC)ccc2O1 ZINC000014987992 556473718 /nfs/dbraw/zinc/47/37/18/556473718.db2.gz MVRBAZTUOADQHH-NRFANRHFSA-N 0 3 436.556 3.615 50 0 IHAAHN CNC(=O)c1cc(NC(=O)N[C@@H](CN2CCc3ccccc3C2)C(C)(C)C)ccc1F ZINC000072289446 556485558 /nfs/dbraw/zinc/48/55/58/556485558.db2.gz FZCXPYRORYDQMW-NRFANRHFSA-N 0 3 426.536 3.780 50 0 IHAAHN COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000015072371 556497121 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CN(C)CCN(Cc1ccccc1)C(=O)c1csc(NC(=O)c2c(F)cccc2F)n1 ZINC000040356057 569588095 /nfs/dbraw/zinc/58/80/95/569588095.db2.gz WLCGVHNLYIYCPK-UHFFFAOYSA-N 0 3 444.507 3.878 50 0 IHAAHN CCN(CC)CCN1C(=O)c2ccc(-c3ccco3)n2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021863246 520662514 /nfs/dbraw/zinc/66/25/14/520662514.db2.gz BYCHSGNIFQYQOJ-VWLOTQADSA-N 0 3 440.588 3.753 50 0 IHAAHN CCOc1cc(CN2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)ccc1O ZINC000020920629 520697240 /nfs/dbraw/zinc/69/72/40/520697240.db2.gz IYVTVTJTKMHSCY-OAQYLSRUSA-N 0 3 425.573 3.586 50 0 IHAAHN CCN(CC)[C@H](CNC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000012737684 520864805 /nfs/dbraw/zinc/86/48/05/520864805.db2.gz WEZVASVLRIONIU-OXJNMPFZSA-N 0 3 446.389 3.767 50 0 IHAAHN CC1CCN(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc43)CC2)CC1 ZINC000020461096 520994473 /nfs/dbraw/zinc/99/44/73/520994473.db2.gz CICVCMPVSITZFD-UHFFFAOYSA-N 0 3 429.568 3.677 50 0 IHAAHN CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012122650 521639422 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O=C(NCCN1CCCC1)c1nnc(N2CCC(Cc3ccccc3)CC2)c2ccccc21 ZINC000034837644 555914412 /nfs/dbraw/zinc/91/44/12/555914412.db2.gz VRQVDGMBTHJOQK-UHFFFAOYSA-N 0 3 443.595 3.915 50 0 IHAAHN CCOc1cc(CN[C@H](CC)CO)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008437950 556173918 /nfs/dbraw/zinc/17/39/18/556173918.db2.gz KCWVIOPBCGLGSZ-QGZVFWFLSA-N 0 3 440.462 3.982 50 0 IHAAHN Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN(CCO)CCO ZINC000009444136 556292104 /nfs/dbraw/zinc/29/21/04/556292104.db2.gz VSGKFYBBHONIJS-XMMPIXPASA-N 0 3 444.575 3.931 50 0 IHAAHN Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN(CCO)CCO ZINC000009445792 556292448 /nfs/dbraw/zinc/29/24/48/556292448.db2.gz VSGKFYBBHONIJS-DEOSSOPVSA-N 0 3 444.575 3.931 50 0 IHAAHN COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2cccc3cccnc32)CC1 ZINC000011720369 556348444 /nfs/dbraw/zinc/34/84/44/556348444.db2.gz RTVXTTFAFPXBOS-UHFFFAOYSA-N 0 3 449.551 3.663 50 0 IHAAHN CC(C)c1nc(N2CCCC2=O)sc1C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000065086421 556358515 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440.551 3.650 50 0 IHAAHN CCN(CC)CCN1C(=O)c2cc3oc(C)cc3n2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000021810857 520662790 /nfs/dbraw/zinc/66/27/90/520662790.db2.gz JDYYEAODNDAOJS-XMMPIXPASA-N 0 3 428.577 3.548 50 0 IHAAHN CCN(CC)CCN1C(=O)c2cc3sccc3n2C[C@@]1(C)C(=O)NC1CCC(C)CC1 ZINC000021525971 520663653 /nfs/dbraw/zinc/66/36/53/520663653.db2.gz AMGWANNPTOUWBT-XCNDVJPKSA-N 0 3 444.645 3.954 50 0 IHAAHN CCN(CC)[C@H](CNC(=O)[C@@H](C)NC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000012737679 520864834 /nfs/dbraw/zinc/86/48/34/520864834.db2.gz WEZVASVLRIONIU-OXQOHEQNSA-N 0 3 446.389 3.767 50 0 IHAAHN CCC[C@@]1(C2CCN(Cc3c[nH]c4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O ZINC000012154833 520955653 /nfs/dbraw/zinc/95/56/53/520955653.db2.gz XSWRQTSYYFUEJP-CPJSRVTESA-N 0 3 438.572 3.650 50 0 IHAAHN CCOc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCN(Cc2ccccc2)CC3)cc1 ZINC000021868435 520981332 /nfs/dbraw/zinc/98/13/32/520981332.db2.gz MGOJVXXQAQXSBE-UHFFFAOYSA-N 0 3 434.536 3.610 50 0 biogenic IHAAHN CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2cccc(OCCO)c2)C1 ZINC000012711055 521181755 /nfs/dbraw/zinc/18/17/55/521181755.db2.gz NBGRHOQHVSXXFF-RUZDIDTESA-N 0 3 427.541 3.672 50 0 IHAAHN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1CCN(CC)CC1 ZINC000020478219 521373411 /nfs/dbraw/zinc/37/34/11/521373411.db2.gz WPVPHSLEAQWASZ-UHFFFAOYSA-N 0 3 445.585 3.567 50 0 IHAAHN CCOC(=O)c1noc2ncnc(NCC3CCN(Cc4cccc(Cl)c4)CC3)c21 ZINC000035538561 521608430 /nfs/dbraw/zinc/60/84/30/521608430.db2.gz GOWRHZFCTHGIKV-UHFFFAOYSA-N 0 3 429.908 3.772 50 0 IHAAHN CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)Cc1c(F)cccc1F ZINC000012430823 521749306 /nfs/dbraw/zinc/74/93/06/521749306.db2.gz CIXNDPRINDYQIF-IBGZPJMESA-N 0 3 447.545 3.949 50 0 IHAAHN COc1c(Br)cc2oc(C)c(C(=O)OCCN(C)C)c2c1Br ZINC000012372290 521777624 /nfs/dbraw/zinc/77/76/24/521777624.db2.gz HSRKBXFZRYZLLG-UHFFFAOYSA-N 0 3 435.112 3.993 50 0 IHAAHN COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1 ZINC000012443833 522006019 /nfs/dbraw/zinc/00/60/19/522006019.db2.gz 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CN1CCN(CCCNC(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 ZINC000022795239 523896227 /nfs/dbraw/zinc/89/62/27/523896227.db2.gz HYCRYZUOLLRUQA-UHFFFAOYSA-N 0 3 431.005 3.777 50 0 IHAAHN CCc1ccc([C@@H](CNC(=O)c2ccccc2SCC(=O)N2CCCC2)N(C)C)cc1 ZINC000036062961 524029901 /nfs/dbraw/zinc/02/99/01/524029901.db2.gz IFFRYGLNLARGOL-JOCHJYFZSA-N 0 3 439.625 3.996 50 0 IHAAHN COc1ccc(CNCc2cccc(C(F)(F)F)c2)c(OC[C@@H](O)CN2CCCC2)c1 ZINC000012192030 524072896 /nfs/dbraw/zinc/07/28/96/524072896.db2.gz VQOJPRROGIUVCD-FQEVSTJZSA-N 0 3 438.490 3.839 50 0 IHAAHN C[C@@H]1CCCCN1CCNC(=O)C1CCN(c2nccnc2Sc2ccccc2)CC1 ZINC000035461460 524108387 /nfs/dbraw/zinc/10/83/87/524108387.db2.gz UVTRYGOHBVLFIH-LJQANCHMSA-N 0 3 439.629 3.835 50 0 IHAAHN COc1ccccc1NC(=O)CC1C(=O)N(Cc2cccnc2)c2nc3ccccc3n21 ZINC000023411312 524601305 /nfs/dbraw/zinc/60/13/05/524601305.db2.gz FKNHFCUMTDBMPI-HXUWFJFHSA-N 0 3 427.464 3.557 50 0 IHAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)N[C@@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000015973347 524861221 /nfs/dbraw/zinc/86/12/21/524861221.db2.gz FWLWZNRQCPFTRS-WSZRMNBISA-N 0 3 443.931 3.777 50 0 IHAAHN COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C)C(=O)C1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000012438005 525593616 /nfs/dbraw/zinc/59/36/16/525593616.db2.gz OIZIOMXXIWTNIG-ZILOHOTNSA-N 0 3 443.565 3.890 50 0 IHAAHN Cc1nc(CN(C)Cc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cs1 ZINC000012703342 526842619 /nfs/dbraw/zinc/84/26/19/526842619.db2.gz FGZFLVJMGXEIHT-DEOSSOPVSA-N 0 3 437.609 3.882 50 0 IHAAHN O=S(=O)(c1ccc2nc(N3CCN(C4CCCCC4)CC3)ccc2c1)N1CCCCC1 ZINC000021881912 527281372 /nfs/dbraw/zinc/28/13/72/527281372.db2.gz YQNVHQWDSRCLQS-UHFFFAOYSA-N 0 3 442.629 3.864 50 0 IHAAHN Cc1ccc(N2C[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)CC2=O)cc1Cl ZINC000034915992 555930224 /nfs/dbraw/zinc/93/02/24/555930224.db2.gz MENAPANYDAXDDZ-LJQANCHMSA-N 0 3 425.960 3.782 50 0 IHAAHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 ZINC000004123079 555965812 /nfs/dbraw/zinc/96/58/12/555965812.db2.gz VZIJQDXBLQXOIU-UHFFFAOYSA-N 0 3 447.402 3.718 50 0 IHAAHN COc1ccc2c(c1)oc1c(c2=O)[C@H](c2cccc(Cl)c2)N(CCCN(C)C)C1=O ZINC000009348659 556284023 /nfs/dbraw/zinc/28/40/23/556284023.db2.gz GEZFZWRRYYDGDJ-FQEVSTJZSA-N 0 3 426.900 3.952 50 0 IHAAHN CN(C)CCN(Cc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000032740909 556302025 /nfs/dbraw/zinc/30/20/25/556302025.db2.gz YAVLHBQRGIQSAM-UHFFFAOYSA-N 0 3 443.547 3.806 50 0 IHAAHN O=C(c1nc2ccccn2c1CN[C@@H](CCn1ccnc1)c1ccccc1)N1CCCC1 ZINC000011819167 556360904 /nfs/dbraw/zinc/36/09/04/556360904.db2.gz UIKIQPAEPWFVOY-NRFANRHFSA-N 0 3 428.540 3.688 50 0 IHAAHN O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NC1CCN(Cc2ccccc2)CC1 ZINC000014139813 556376071 /nfs/dbraw/zinc/37/60/71/556376071.db2.gz NFXZQBJAQARFFD-DEOSSOPVSA-N 0 3 449.595 3.766 50 0 IHAAHN O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)NC1CCN(Cc2ccccc2)CC1 ZINC000014139812 556376188 /nfs/dbraw/zinc/37/61/88/556376188.db2.gz NFXZQBJAQARFFD-XMMPIXPASA-N 0 3 449.595 3.766 50 0 IHAAHN CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)CC1 ZINC000011997017 556384168 /nfs/dbraw/zinc/38/41/68/556384168.db2.gz WLEKBGZHVIZRQJ-OAQYLSRUSA-N 0 3 438.572 3.507 50 0 IHAAHN C[C@H](COc1ccccc1)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000012089895 556401979 /nfs/dbraw/zinc/40/19/79/556401979.db2.gz MEOXHABTLFAPBN-GOSISDBHSA-N 0 3 448.523 3.969 50 0 IHAAHN COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C)C(=O)C1S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000229980221 556418461 /nfs/dbraw/zinc/41/84/61/556418461.db2.gz SLJZKUWMQWWDMC-UNWVZKJWSA-N 0 3 429.538 3.715 50 0 IHAAHN COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 ZINC000014530886 556420369 /nfs/dbraw/zinc/42/03/69/556420369.db2.gz IAROWIQURNYGNX-MDWZMJQESA-N 0 3 447.579 3.688 50 0 IHAAHN COC(=O)c1ccc(CN2CC[C@H]3[C@H](CCCN3C(=O)[C@@H](OC)c3ccccc3)C2)cc1 ZINC000014957265 556462736 /nfs/dbraw/zinc/46/27/36/556462736.db2.gz SJVYLDOMOSAZMX-SGNDLWITSA-N 0 3 436.552 3.674 50 0 IHAAHN COc1ccc(CCc2nnc(CCC(=O)N[C@H]3CCCN(Cc4ccccc4)C3)o2)cc1 ZINC000015070767 556495803 /nfs/dbraw/zinc/49/58/03/556495803.db2.gz URBJKBFUIDOMTJ-QFIPXVFZSA-N 0 3 448.567 3.577 50 0 IHAAHN CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)COc1ccccc1 ZINC000015075307 556498887 /nfs/dbraw/zinc/49/88/87/556498887.db2.gz WEPSWFZGBPFCAX-NRFANRHFSA-N 0 3 427.564 3.507 50 0 IHAAHN CCCc1cc(=O)oc2cc(OCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc12 ZINC000013555774 556516466 /nfs/dbraw/zinc/51/64/66/556516466.db2.gz YDKBJUPATBRYEC-UHFFFAOYSA-N 0 3 434.536 3.905 50 0 IHAAHN O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 ZINC000013679981 556556362 /nfs/dbraw/zinc/55/63/62/556556362.db2.gz MAKMQGKJURAJEN-RUZDIDTESA-N 0 3 433.596 3.679 50 0 in-vitro IHAAHN CN(C)Cc1ccc(-c2ccccc2CNC(=O)[C@H]2CCCN2C(=O)c2ccco2)cc1 ZINC000032908751 556566093 /nfs/dbraw/zinc/56/60/93/556566093.db2.gz UVHZVWUCPWMAHP-HSZRJFAPSA-N 0 3 431.536 3.929 50 0 IHAAHN Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NC[C@H](c1ccccc1)N(C)C ZINC000016599222 556616756 /nfs/dbraw/zinc/61/67/56/556616756.db2.gz QYVJZEBCFRMZEI-AUSIDOKSSA-N 0 3 443.613 3.591 50 0 IHAAHN CN(C)CCOc1ccc(NC(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=O)cc1 ZINC000409414298 556639826 /nfs/dbraw/zinc/63/98/26/556639826.db2.gz KKBZLIJLEMQUHM-DEOSSOPVSA-N 0 3 429.520 3.963 50 0 IHAAHN COc1ccc(CN(C)Cc2nccs2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000055152983 556736328 /nfs/dbraw/zinc/73/63/28/556736328.db2.gz WCBCLKBNJJTPID-NRFANRHFSA-N 0 3 441.597 3.655 50 0 IHAAHN CCN1CCc2nc(-c3ccccc3)n(CC(=O)Nc3cccc(SC)c3)c(=O)c2C1 ZINC000062007132 556765473 /nfs/dbraw/zinc/76/54/73/556765473.db2.gz ZAFUKKFZXHADGD-UHFFFAOYSA-N 0 3 434.565 3.649 50 0 IHAAHN Cc1nn(C)c(C)c1NC(=O)[C@H](C)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000058173777 556768915 /nfs/dbraw/zinc/76/89/15/556768915.db2.gz IAIXLBKGBXHOOB-FQEVSTJZSA-N 0 3 446.599 3.798 50 0 IHAAHN COc1cccc(CN2CCN([C@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)c1 ZINC000019837109 556928365 /nfs/dbraw/zinc/92/83/65/556928365.db2.gz GPOPBUYWCDVZQZ-QFIPXVFZSA-N 0 3 443.538 3.672 50 0 IHAAHN CCN(CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(cccc2F)s1 ZINC000013958418 557015703 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/nfs/dbraw/zinc/32/33/24/569323324.db2.gz BEPVHIQTVICKTK-CALCHBBNSA-N 0 3 438.494 3.819 50 0 IHAAHN O=C(NCCN(Cc1ccco1)C1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000020329430 569360779 /nfs/dbraw/zinc/36/07/79/569360779.db2.gz RXLXEMZAOSALLF-UHFFFAOYSA-N 0 3 448.567 3.891 50 0 IHAAHN Cn1c(CN2CCc3ccccc3C2)cc(=O)c(O)c1CN1CC[C@@H](c2ccccc2)C1 ZINC000095480851 569374106 /nfs/dbraw/zinc/37/41/06/569374106.db2.gz TZPMLPPBCSENDJ-HSZRJFAPSA-N 0 3 429.564 3.639 50 0 IHAAHN CCN1CCN([C@H](C)CNC(=O)[C@@H]2CCCC[C@@H]2c2nc3cc(Cl)ccc3[nH]2)CC1 ZINC000095993682 569378416 /nfs/dbraw/zinc/37/84/16/569378416.db2.gz MOKWBPUITPKYFX-NZSAHSFTSA-N 0 3 432.012 3.632 50 0 IHAAHN CCN1CCN([C@H](C)CNC(=O)[C@@H]2CCCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000095993682 569378418 /nfs/dbraw/zinc/37/84/18/569378418.db2.gz MOKWBPUITPKYFX-NZSAHSFTSA-N 0 3 432.012 3.632 50 0 IHAAHN CS[C@H]1CN(C(=O)Nc2cccc(COCCOc3ccccc3)c2)C[C@@H]1N(C)C ZINC000095996499 569378751 /nfs/dbraw/zinc/37/87/51/569378751.db2.gz CWXTUUJFTIGVFC-VXKWHMMOSA-N 0 3 429.586 3.792 50 0 IHAAHN CC(C)([C@H](NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1)c1ccc(F)c(F)c1)N1CCCC1 ZINC000096011855 569379901 /nfs/dbraw/zinc/37/99/01/569379901.db2.gz BWYSOYLODGAVTL-WIYYLYMNSA-N 0 3 433.543 3.645 50 0 IHAAHN Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)c(=O)oc12 ZINC000299754464 569409080 /nfs/dbraw/zinc/40/90/80/569409080.db2.gz RPJDHOMFOULMDT-RXVVDRJESA-N 0 3 426.557 3.771 50 0 biogenic IHAAHN Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@@H]3CCC[N@H+]4CCCC[C@@H]34)c(=O)oc12 ZINC000299754464 569409082 /nfs/dbraw/zinc/40/90/82/569409082.db2.gz RPJDHOMFOULMDT-RXVVDRJESA-N 0 3 426.557 3.771 50 0 biogenic IHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000002621810 569411182 /nfs/dbraw/zinc/41/11/82/569411182.db2.gz QOQCIYUVLDGLHZ-UHFFFAOYSA-N 0 3 430.552 3.517 50 0 IHAAHN O=C(Cc1cn2ccsc2n1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000057373497 569432610 /nfs/dbraw/zinc/43/26/10/569432610.db2.gz ZMVRZSPTVGHWJP-UHFFFAOYSA-N 0 3 431.565 3.899 50 0 IHAAHN O=C(NCc1ccco1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960431 569432799 /nfs/dbraw/zinc/43/27/99/569432799.db2.gz FVMMGAORWOBFFO-UHFFFAOYSA-N 0 3 429.524 3.784 50 0 IHAAHN Cc1cc(C)cc(-n2c(SCCNCCO)nnc2-c2ccc(Br)cc2)c1 ZINC000003359362 569447810 /nfs/dbraw/zinc/44/78/10/569447810.db2.gz RUJYTRPPDCEOML-UHFFFAOYSA-N 0 3 447.402 3.988 50 0 IHAAHN CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23c2cc(C)cc(C)c2NC3=O)cc1 ZINC000008876758 569481142 /nfs/dbraw/zinc/48/11/42/569481142.db2.gz HIYMQBNHSINOIA-UTAZYMRLSA-N 0 3 447.535 3.751 50 0 biogenic IHAAHN CC(C)[C@@H](CNC(=O)CSc1nncn1-c1cccc(Cl)c1)N1CCC(C)CC1 ZINC000040107985 569488480 /nfs/dbraw/zinc/48/84/80/569488480.db2.gz CFRWTKXCSBKMJA-LJQANCHMSA-N 0 3 436.025 3.886 50 0 IHAAHN C[C@H]1CN(S(=O)(=O)CCNCc2ccc(-c3ccccc3Cl)s2)C[C@H](C)O1 ZINC000040153282 569493558 /nfs/dbraw/zinc/49/35/58/569493558.db2.gz XIKBUJVEMHEGKR-GJZGRUSLSA-N 0 3 429.007 3.597 50 0 IHAAHN CN(C(=O)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1)C1CCN(C)CC1 ZINC000040355938 569499851 /nfs/dbraw/zinc/49/98/51/569499851.db2.gz SIQGBXKBSBSEIM-UHFFFAOYSA-N 0 3 426.464 3.580 50 0 IHAAHN CC(C)[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl)c1ccc(F)cc1 ZINC000009314522 569522018 /nfs/dbraw/zinc/52/20/18/569522018.db2.gz NJEKFVAQHIFMAD-HXUWFJFHSA-N 0 3 441.956 3.655 50 0 IHAAHN CC[C@@H](C(=O)NC[C@@H](c1cccs1)N1CCCC1)n1nnc(-c2ccc(Cl)cc2)n1 ZINC000070036663 569529350 /nfs/dbraw/zinc/52/93/50/569529350.db2.gz UOTBZEZQXGAJDS-ROUUACIJSA-N 0 3 444.992 3.959 50 0 IHAAHN CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)ccc12 ZINC000009510498 569542743 /nfs/dbraw/zinc/54/27/43/569542743.db2.gz XMAVRFPIJCTQJU-GOSISDBHSA-N 0 3 434.536 3.904 50 0 IHAAHN Cc1nc(SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)[nH]c1Cc1ccccc1 ZINC000009712081 569562155 /nfs/dbraw/zinc/56/21/55/569562155.db2.gz OOQBLCJPZHCUNC-UHFFFAOYSA-N 0 3 435.597 3.792 50 0 IHAAHN Cc1[nH]c(SCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1ccccc1 ZINC000009712081 569562156 /nfs/dbraw/zinc/56/21/56/569562156.db2.gz OOQBLCJPZHCUNC-UHFFFAOYSA-N 0 3 435.597 3.792 50 0 IHAAHN CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCCN2CCC(Cc3ccccc3)CC2)C1=O ZINC000008812224 132294680 /nfs/dbraw/zinc/29/46/80/132294680.db2.gz YZVGPKSBQOLHHP-XMMPIXPASA-N 0 3 449.595 3.570 50 0 IHAAHN CC1CCN([C@H](CNC(=O)COc2cccc(N3CCCC3=O)c2)c2cccs2)CC1 ZINC000012738866 521036965 /nfs/dbraw/zinc/03/69/65/521036965.db2.gz CKIHOLNTCIHJNI-OAQYLSRUSA-N 0 3 441.597 3.843 50 0 IHAAHN CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(Cc2cnc(N3CCOCC3)s2)C1 ZINC000020599841 521358066 /nfs/dbraw/zinc/35/80/66/521358066.db2.gz SBBISBLIJOOZHU-DEOSSOPVSA-N 0 3 443.613 3.676 50 0 IHAAHN CCC(CC)CN1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1 ZINC000012155887 521526494 /nfs/dbraw/zinc/52/64/94/521526494.db2.gz VIKJDLKPQUYXQP-UHFFFAOYSA-N 0 3 449.551 3.770 50 0 IHAAHN CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 ZINC000012131624 521657066 /nfs/dbraw/zinc/65/70/66/521657066.db2.gz FESXOTOJFWSPHA-KRWDZBQOSA-N 0 3 434.519 3.560 50 0 IHAAHN CN1CCCCC[C@@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 ZINC000012315869 523789570 /nfs/dbraw/zinc/78/95/70/523789570.db2.gz YSROQXVXIRZACE-HXUWFJFHSA-N 0 3 442.539 3.704 50 0 IHAAHN COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)cc1 ZINC000014539101 524025652 /nfs/dbraw/zinc/02/56/52/524025652.db2.gz OWLQGWLWPBJBIB-UHFFFAOYSA-N 0 3 436.556 3.545 50 0 IHAAHN COc1ccccc1/C=C/CN1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 ZINC000012373765 524317792 /nfs/dbraw/zinc/31/77/92/524317792.db2.gz VAGTZIHJUILQTO-KXOMFBTKSA-N 0 3 448.611 3.944 50 0 IHAAHN Cc1cccc(CN2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)c1 ZINC000020906782 524400147 /nfs/dbraw/zinc/40/01/47/524400147.db2.gz HMFMSDYAUAHEGQ-HSZRJFAPSA-N 0 3 427.539 3.972 50 0 IHAAHN Cc1ccc(CN2CCC(CNC(=O)c3cc(=O)n4c5ccccc5nc4s3)CC2)cc1 ZINC000033008863 524437360 /nfs/dbraw/zinc/43/73/60/524437360.db2.gz SQWRIXYJZZADJA-UHFFFAOYSA-N 0 3 446.576 3.860 50 0 IHAAHN COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C)C(=O)C1S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000012438088 525593210 /nfs/dbraw/zinc/59/32/10/525593210.db2.gz SLJZKUWMQWWDMC-KJXAQDMKSA-N 0 3 429.538 3.715 50 0 IHAAHN COc1cccc(CCN2C(=O)CC[C@H]2CCNCc2cc3c(cc2Cl)OCO3)c1 ZINC000012451315 525893238 /nfs/dbraw/zinc/89/32/38/525893238.db2.gz WPLFTUWTVKYAGJ-SFHVURJKSA-N 0 3 430.932 3.791 50 0 IHAAHN O=C(NCCN1CCCCC1=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012581289 526309367 /nfs/dbraw/zinc/30/93/67/526309367.db2.gz YFAGEPGOLRJIJK-UHFFFAOYSA-N 0 3 449.595 3.515 50 0 IHAAHN O=C(NCCN1CCCCCC1)c1ccc(NC(=O)N2CCSc3ncccc32)cc1 ZINC000020565094 526309584 /nfs/dbraw/zinc/30/95/84/526309584.db2.gz LGHXGHHHTIBALY-UHFFFAOYSA-N 0 3 439.585 3.832 50 0 IHAAHN O=C([C@@H]1CC12CCN(Cc1ccc3c(c1)CCO3)CC2)N1CCN(c2ccccc2)CC1 ZINC000012452698 526460678 /nfs/dbraw/zinc/46/06/78/526460678.db2.gz HWOGLSZDQKTQGK-DEOSSOPVSA-N 0 3 431.580 3.572 50 0 IHAAHN O=C(NC[C@@H](c1ccccc1)N1CCCC1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000022464443 526491907 /nfs/dbraw/zinc/49/19/07/526491907.db2.gz JEAQZJHBOZMRMT-QHCPKHFHSA-N 0 3 441.522 3.770 50 0 IHAAHN O=C(CN1CCC(c2nc3ccccc3s2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000012732430 526729901 /nfs/dbraw/zinc/72/99/01/526729901.db2.gz IPBJKKAZFNSJNP-NRFANRHFSA-N 0 3 434.609 3.866 50 0 IHAAHN O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000035262656 526756676 /nfs/dbraw/zinc/75/66/76/526756676.db2.gz ZVTHZKNSRZHPIO-SFTDATJTSA-N 0 3 434.609 3.866 50 0 IHAAHN O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012360115 527056909 /nfs/dbraw/zinc/05/69/09/527056909.db2.gz WGOKQJGRCUWLCI-UHFFFAOYSA-N 0 3 438.597 3.541 50 0 IHAAHN O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000012363444 527415231 /nfs/dbraw/zinc/41/52/31/527415231.db2.gz YGSYGSPFZBVCMR-UHFFFAOYSA-N 0 3 436.522 3.504 50 0 IHAAHN COc1cc(CNCCCN2CCOCC2)c(Br)cc1OC1CCCC1 ZINC000004811031 556013199 /nfs/dbraw/zinc/01/31/99/556013199.db2.gz GVOUFOYKBWLJPH-UHFFFAOYSA-N 0 3 427.383 3.591 50 0 IHAAHN COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)c1 ZINC000002890320 556149148 /nfs/dbraw/zinc/14/91/48/556149148.db2.gz BBNCOTQGFCEEIL-HXUWFJFHSA-N 0 3 426.900 3.952 50 0 IHAAHN Cc1cc(Cl)cc(Br)c1OC[C@@H](O)CNCc1ccc2c(c1)OCO2 ZINC000008618173 556192893 /nfs/dbraw/zinc/19/28/93/556192893.db2.gz MRAZYNPZMLOODB-AWEZNQCLSA-N 0 3 428.710 3.669 50 0 IHAAHN O=C(CCN1CCc2ccccc2[C@](O)(c2ccccc2)C1)c1ccc2c(c1)OCCO2 ZINC000008667622 556197937 /nfs/dbraw/zinc/19/79/37/556197937.db2.gz PBWHUOGVBCGFKH-HHHXNRCGSA-N 0 3 429.516 3.825 50 0 IHAAHN CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)[C@H](C)N1C[C@H](C)C[C@@H](C)C1 ZINC000013713576 556285724 /nfs/dbraw/zinc/28/57/24/556285724.db2.gz ZEXLUBLZRNFVBG-KFWWJZLASA-N 0 3 431.533 3.667 50 0 IHAAHN CCOc1cc(CNC[C@@H](O)c2ccccc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729636 556294420 /nfs/dbraw/zinc/29/44/20/556294420.db2.gz KXWNFKZXOZMYDP-OAQYLSRUSA-N 0 3 431.496 3.677 50 0 IHAAHN C[C@H](C(=O)NCCCN1CCN(C)CC1)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000022923785 556341859 /nfs/dbraw/zinc/34/18/59/556341859.db2.gz FQEZPODEJOIHJM-GOSISDBHSA-N 0 3 439.991 3.671 50 0 IHAAHN Cc1csc2nc(CN3C(=O)CC[C@@H]3CCNCc3cc4c(cc3Cl)OCO4)cn12 ZINC000011881806 556373256 /nfs/dbraw/zinc/37/32/56/556373256.db2.gz SMFZLLIWXTXRPA-MRXNPFEDSA-N 0 3 446.960 3.757 50 0 IHAAHN COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C[C@@H](C)CCC=C(C)C)CC2 ZINC000012053845 556393209 /nfs/dbraw/zinc/39/32/09/556393209.db2.gz SKFACZDQCYOVSO-IBGZPJMESA-N 0 3 441.572 3.621 50 0 IHAAHN CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C(C)=C/c1ccco1)CC2 ZINC000014536951 556423744 /nfs/dbraw/zinc/42/37/44/556423744.db2.gz GOJSLTJPSIDCSK-LVZFUZTISA-N 0 3 436.556 3.829 50 0 IHAAHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccc(C)s1)CC2 ZINC000014537774 556423960 /nfs/dbraw/zinc/42/39/60/556423960.db2.gz SMZHHXROJAPXQA-UHFFFAOYSA-N 0 3 441.597 3.892 50 0 IHAAHN CCc1ccc([C@@H](C)NCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)cc1 ZINC000012981878 556424830 /nfs/dbraw/zinc/42/48/30/556424830.db2.gz LDCPHRPZILFIIZ-GOSISDBHSA-N 0 3 431.602 3.877 50 0 IHAAHN CN(C)Cc1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 ZINC000013027886 556441051 /nfs/dbraw/zinc/44/10/51/556441051.db2.gz DEOBKCJUAMMUQM-UHFFFAOYSA-N 0 3 441.531 3.517 50 0 IHAAHN Cc1oc(-c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)nc1COc1ccccc1 ZINC000022936579 556445873 /nfs/dbraw/zinc/44/58/73/556445873.db2.gz RXKBBGSJIPASKG-UHFFFAOYSA-N 0 3 448.567 3.596 50 0 IHAAHN COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cnc(N(C)C)s3)C2)c(OC)c1 ZINC000014981368 556470803 /nfs/dbraw/zinc/47/08/03/556470803.db2.gz YCKHEYLPZRZNLJ-QGZVFWFLSA-N 0 3 446.617 3.535 50 0 IHAAHN O=C(NCCOc1cccnc1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000014981076 556470897 /nfs/dbraw/zinc/47/08/97/556470897.db2.gz FHNJUILSNBOUNS-UHFFFAOYSA-N 0 3 445.563 3.976 50 0 IHAAHN O=c1c2c(ncn1Cc1ccncc1)sc1c2CC[C@H](NCc2cc(F)ccc2F)C1 ZINC000015006527 556481869 /nfs/dbraw/zinc/48/18/69/556481869.db2.gz LWSSVJDPPXXRRW-KRWDZBQOSA-N 0 3 438.503 3.827 50 0 IHAAHN COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(NC(C)=O)cc2)CC1 ZINC000015064488 556492163 /nfs/dbraw/zinc/49/21/63/556492163.db2.gz TYRFCESZEKAWHT-UHFFFAOYSA-N 0 3 447.539 3.940 50 0 IHAAHN COCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000013479818 556507955 /nfs/dbraw/zinc/50/79/55/556507955.db2.gz DWJYZIQNVCCBTM-UHFFFAOYSA-N 0 3 443.547 3.873 50 0 IHAAHN Cc1ccc(CNCc2ccc(OC[C@@H](O)c3ccc4c(c3)n(C)c(=O)n4C)cc2)cc1 ZINC000016292418 556598156 /nfs/dbraw/zinc/59/81/56/556598156.db2.gz RYBQCEZHIIKYGK-RUZDIDTESA-N 0 3 431.536 3.588 50 0 IHAAHN O=C(N[C@H]1CCN(Cc2ccccc2)C1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000032986405 556605990 /nfs/dbraw/zinc/60/59/90/556605990.db2.gz DXEGFKLXGSXYJP-QFIPXVFZSA-N 0 3 425.960 3.583 50 0 IHAAHN Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NC[C@H](c1ccccc1)N(C)C ZINC000016599223 556616799 /nfs/dbraw/zinc/61/67/99/556616799.db2.gz QYVJZEBCFRMZEI-WMZHIEFXSA-N 0 3 443.613 3.591 50 0 IHAAHN O=C1[C@H]2[C@H]3CCCN3[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000043732504 556665028 /nfs/dbraw/zinc/66/50/28/556665028.db2.gz PBDKIJISGUZBQN-YDZRNGNQSA-N 0 3 429.289 3.913 50 0 IHAAHN C[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000011964526 556677481 /nfs/dbraw/zinc/67/74/81/556677481.db2.gz QETIZIJOWULYGA-HHHXNRCGSA-N 0 3 442.563 3.858 50 0 IHAAHN CCN(CC)CCN(CCOC)CC(=O)Nc1cccc(CSc2ccccn2)c1 ZINC000072313470 556693500 /nfs/dbraw/zinc/69/35/00/556693500.db2.gz BFHFCDICBCOZQT-UHFFFAOYSA-N 0 3 430.618 3.603 50 0 IHAAHN CCN(CC)Cc1cccc(NC(=O)c2nccnc2C(=O)NCc2ccc(F)cc2)c1 ZINC000060342564 556712844 /nfs/dbraw/zinc/71/28/44/556712844.db2.gz WSYWBUKMIXMJGE-UHFFFAOYSA-N 0 3 435.503 3.640 50 0 IHAAHN CCN(CC)CCn1c(=O)nc(SCC(=O)Nc2ccccc2C)c2c1CCCC2 ZINC000005254357 556747285 /nfs/dbraw/zinc/74/72/85/556747285.db2.gz KFDAHWRTJMZOAA-UHFFFAOYSA-N 0 3 428.602 3.503 50 0 IHAAHN CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCc1ccccc1CN(C)C ZINC000058158613 556763453 /nfs/dbraw/zinc/76/34/53/556763453.db2.gz IZQXUYGSKLCRRT-UHFFFAOYSA-N 0 3 441.963 3.760 50 0 IHAAHN O=c1ccn(CN2CCN(Cc3ccccc3F)CC2)c2c(OC(F)(F)F)cccc12 ZINC000058158568 556763567 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/nfs/dbraw/zinc/79/99/61/568799961.db2.gz BBCHSWCDTLTDGD-HYBUGGRVSA-N 0 3 434.584 3.613 50 0 IHAAHN CCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(OC)cc2OC)CC1 ZINC000015679734 568805571 /nfs/dbraw/zinc/80/55/71/568805571.db2.gz WZCLPVOLMMMUIT-UHFFFAOYSA-N 0 3 441.528 3.951 50 0 IHAAHN CCN1CCN(Cc2cnc(C)c3oc(-c4cc(=O)oc5cc6c(cc54)OCO6)cc32)CC1 ZINC000085876680 568838599 /nfs/dbraw/zinc/83/85/99/568838599.db2.gz BYAZALNMEQVZPE-UHFFFAOYSA-N 0 3 447.491 3.776 50 0 biogenic IHAAHN CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC ZINC000090594508 568889384 /nfs/dbraw/zinc/88/93/84/568889384.db2.gz RMJHWVBFKZQNNC-GOSISDBHSA-N 0 3 436.443 3.560 50 0 IHAAHN CN(C)CCNC[C@H](O)CN1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000239309330 568911109 /nfs/dbraw/zinc/91/11/09/568911109.db2.gz HJMXAOVPXYXKMS-BKMJKUGQSA-N 0 3 438.660 3.894 50 0 IHAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 ZINC000245313100 568914868 /nfs/dbraw/zinc/91/48/68/568914868.db2.gz ZZEGYUHGFNNAND-DNVJHFABSA-N 0 3 429.476 3.922 50 0 IHAAHN CCc1ccccc1NC(=O)Cn1c(CC)nc2c(c1=O)CN(Cc1ccccc1)CC2 ZINC000065153519 569111897 /nfs/dbraw/zinc/11/18/97/569111897.db2.gz NGNQSFKHVPGQKR-UHFFFAOYSA-N 0 3 430.552 3.565 50 0 IHAAHN CCc1cccc(NC(=O)Cn2c(CC)nc3c(c2=O)CN(Cc2ccccc2)CC3)c1 ZINC000065153545 569112095 /nfs/dbraw/zinc/11/20/95/569112095.db2.gz SXXDBGOJPJXPIS-UHFFFAOYSA-N 0 3 430.552 3.565 50 0 IHAAHN CCCNc1cc(N2CCC(CCC(=O)N3CCN(C4CCCCC4)CC3)CC2)ncn1 ZINC000065274094 569128424 /nfs/dbraw/zinc/12/84/24/569128424.db2.gz QBFRJEZZYHICSX-UHFFFAOYSA-N 0 3 442.652 3.772 50 0 IHAAHN CN1CCC(NC(=O)C2CCN(c3nc4ccc(-c5ccccc5)nc4s3)CC2)CC1 ZINC000065272088 569128970 /nfs/dbraw/zinc/12/89/70/569128970.db2.gz QDHDHILWLITPCN-UHFFFAOYSA-N 0 3 435.597 3.785 50 0 IHAAHN Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NC[C@H]1CCN(Cc2ccc(C)cc2)C1 ZINC000065329747 569136881 /nfs/dbraw/zinc/13/68/81/569136881.db2.gz KPXWNYCUEJTOCU-HXUWFJFHSA-N 0 3 436.556 3.514 50 0 IHAAHN Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCc1ccc(CN2CCCCCC2)o1 ZINC000065329754 569136988 /nfs/dbraw/zinc/13/69/88/569136988.db2.gz OYRLFZCKMUKHQV-UHFFFAOYSA-N 0 3 440.544 3.853 50 0 IHAAHN FC(F)(F)c1cccnc1N1CCN(C2CCN(CCOc3ccccc3)CC2)CC1 ZINC000240104283 569140655 /nfs/dbraw/zinc/14/06/55/569140655.db2.gz UOLZHKIQLXTAIJ-UHFFFAOYSA-N 0 3 434.506 3.766 50 0 IHAAHN N=C1NC(SCC(=O)Nc2ccc3ccccc3c2)=N[C@@H](c2c[nH]c3ccccc32)N1 ZINC000013579221 569156139 /nfs/dbraw/zinc/15/61/39/569156139.db2.gz LJSAENCNJDTWOT-NRFANRHFSA-N 0 3 428.521 3.966 50 0 IHAAHN CCOC(=O)[C@@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)C(C)S(=O)(=O)C(C)C ZINC000089960798 569169007 /nfs/dbraw/zinc/16/90/07/569169007.db2.gz JKSPPFLYESLBCL-BLLLJJGKSA-N 0 3 438.373 3.658 50 0 IHAAHN O=C(Nc1cccc(-c2nnco2)c1)NC1CCN(CCOc2ccc(F)cc2)CC1 ZINC000079064551 569324254 /nfs/dbraw/zinc/32/42/54/569324254.db2.gz SQNILFROUGENMA-UHFFFAOYSA-N 0 3 425.464 3.541 50 0 IHAAHN Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCCC[C@@H]1C ZINC000020417043 569364822 /nfs/dbraw/zinc/36/48/22/569364822.db2.gz HKOHMKCHCZFNJU-IBGZPJMESA-N 0 3 449.599 3.575 50 0 IHAAHN Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CC[C@@H]5CCN(C)C[C@H]54)cc3)ccc12 ZINC000095995833 569378784 /nfs/dbraw/zinc/37/87/84/569378784.db2.gz PHHBXESXRAPPAS-WMZHIEFXSA-N 0 3 432.520 3.847 50 0 IHAAHN CN(C)[C@@H](CNC(=O)c1ccccc1SCC(=O)NCc1ccco1)c1ccccc1 ZINC000002633110 569412579 /nfs/dbraw/zinc/41/25/79/569412579.db2.gz UAVFAEJWOKATFV-NRFANRHFSA-N 0 3 437.565 3.721 50 0 IHAAHN CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCCC3)cc1 ZINC000009747417 569565837 /nfs/dbraw/zinc/56/58/37/569565837.db2.gz ARIDRLIOCCLEJA-UHFFFAOYSA-N 0 3 442.629 3.757 50 0 IHAAHN Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCCC2)nn1-c1ccccc1Cl ZINC000009765163 569566757 /nfs/dbraw/zinc/56/67/57/569566757.db2.gz PIQFJISGLIWNPH-UHFFFAOYSA-N 0 3 436.943 3.720 50 0 IHAAHN CCN(CC)CCN1C(=O)c2oc3cc(OC)ccc3c(=O)c2[C@H]1c1cccc(OC)c1 ZINC000010233210 569579501 /nfs/dbraw/zinc/57/95/01/569579501.db2.gz OOKXDWHYROBBFG-JOCHJYFZSA-N 0 3 436.508 3.697 50 0 IHAAHN CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccc(N3CCN(CC)CC3)cc2)c1C ZINC000007328449 132280546 /nfs/dbraw/zinc/28/05/46/132280546.db2.gz LVRQEGWGZIUJAG-SFHVURJKSA-N 0 3 426.561 3.633 50 0 IHAAHN CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccccc4OC)c(C)c32)CC1 ZINC000020603581 519860942 /nfs/dbraw/zinc/86/09/42/519860942.db2.gz PLKDKRSTCFWYCN-UHFFFAOYSA-N 0 3 425.558 3.793 50 0 IHAAHN CCN(CC)[C@H](CNC(=O)c1ccc2c(c1)nc(C)c(=O)n2CC)c1cccc(OC)c1 ZINC000022700627 520866893 /nfs/dbraw/zinc/86/68/93/520866893.db2.gz NJTZRLBTIRRTTE-HSZRJFAPSA-N 0 3 436.556 3.546 50 0 IHAAHN CCC[C@@]1(C2CCN(Cc3ccc(OCC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O ZINC000014888779 520957376 /nfs/dbraw/zinc/95/73/76/520957376.db2.gz FMNVEMSVDQZILH-RDGATRHJSA-N 0 3 443.588 3.567 50 0 IHAAHN CCN1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(C2CC2)[C@@H]1c1cccc(OC)c1 ZINC000034928138 521637269 /nfs/dbraw/zinc/63/72/69/521637269.db2.gz DYUBNJRYOJLSNZ-DCEDVJGZSA-N 0 3 447.579 3.739 50 0 IHAAHN COCCn1c(C)cc(O)c([C@H](c2cccnc2)N2CCC(Cc3ccccc3)CC2)c1=O ZINC000022697860 522064547 /nfs/dbraw/zinc/06/45/47/522064547.db2.gz BRIBYKOEUGRNKZ-SANMLTNESA-N 0 3 447.579 3.948 50 0 IHAAHN CCc1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 ZINC000020599651 523929785 /nfs/dbraw/zinc/92/97/85/523929785.db2.gz KUVSASPVOWNYHP-FQEVSTJZSA-N 0 3 431.584 3.709 50 0 IHAAHN Cc1ccc(C)c(CN2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)c1 ZINC000035430983 524102148 /nfs/dbraw/zinc/10/21/48/524102148.db2.gz FXYRWMIUVKFDTC-UHFFFAOYSA-N 0 3 426.358 3.977 50 0 biogenic IHAAHN COc1ccccc1CCN1CCC(CN(C)C(=O)c2cccc(OC)c2OC)CC1 ZINC000012299317 524409096 /nfs/dbraw/zinc/40/90/96/524409096.db2.gz UBAIPYWPHCLLQS-UHFFFAOYSA-N 0 3 426.557 3.739 50 0 IHAAHN COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)N[C@]23C(=O)Nc2c3cccc2Cl)c1 ZINC000035828274 524862383 /nfs/dbraw/zinc/86/23/83/524862383.db2.gz FWLWZNRQCPFTRS-YGJVYZRNSA-N 0 3 443.931 3.777 50 0 IHAAHN Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cccc1-n1nnc2cccnc21 ZINC000035422217 525603310 /nfs/dbraw/zinc/60/33/10/525603310.db2.gz SEDOWRFSHYXYNL-UHFFFAOYSA-N 0 3 426.524 3.518 50 0 IHAAHN Cc1ccc(C(=O)NCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000057281514 526156003 /nfs/dbraw/zinc/15/60/03/526156003.db2.gz SHKWYADEDASVBE-UHFFFAOYSA-N 0 3 442.563 3.686 50 0 IHAAHN Cc1ccc(C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)cc1NS(C)(=O)=O ZINC000012521267 526174917 /nfs/dbraw/zinc/17/49/17/526174917.db2.gz YUFRNVWDTCHPAM-IBGZPJMESA-N 0 3 435.615 3.631 50 0 IHAAHN O=C(NCCCn1ccnc1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012205280 526290603 /nfs/dbraw/zinc/29/06/03/526290603.db2.gz CGBKTUAVHBRAMX-UHFFFAOYSA-N 0 3 432.568 3.789 50 0 IHAAHN Cc1nn([C@H](C)C(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2c3ccccc3sc21 ZINC000020466895 526305011 /nfs/dbraw/zinc/30/50/11/526305011.db2.gz LKTSHSJTDTVZHC-QGZVFWFLSA-N 0 3 438.597 3.958 50 0 IHAAHN Cc1nnc(SCC(=O)NC2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1 ZINC000012687780 526379932 /nfs/dbraw/zinc/37/99/32/526379932.db2.gz RZPWEPMTILRSES-UHFFFAOYSA-N 0 3 435.597 3.508 50 0 IHAAHN O=C(NCCc1ccccn1)[C@H]1CC12CCN(Cc1ccc(Oc3ncccn3)cc1)CC2 ZINC000012149528 526433667 /nfs/dbraw/zinc/43/36/67/526433667.db2.gz GBFZMKRESOWEKO-HSZRJFAPSA-N 0 3 443.551 3.625 50 0 IHAAHN O=C(c1nc(N2CCCC2)nc2c1CCCC2)N1CCCN(CCCc2ccccc2)CC1 ZINC000012442484 526916922 /nfs/dbraw/zinc/91/69/22/526916922.db2.gz HMRPXKBYYUEQGE-UHFFFAOYSA-N 0 3 447.627 3.736 50 0 IHAAHN Cc1nc2ccccc2nc1CN1CCC[C@@H](C(=O)Nc2cccc(-n3cccn3)c2)C1 ZINC000012590569 527171611 /nfs/dbraw/zinc/17/16/11/527171611.db2.gz LCUSPNMUPCUCCZ-LJQANCHMSA-N 0 3 426.524 3.975 50 0 IHAAHN O=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1 ZINC000020441724 527236446 /nfs/dbraw/zinc/23/64/46/527236446.db2.gz KSXFVFBADVPBKS-FGZHOGPDSA-N 0 3 440.053 3.880 50 0 IHAAHN COc1ccc(CN(C(=O)C2CC2)c2ccc(CC(=O)NCCN3CCCCC3)cc2)cc1 ZINC000034679661 555798705 /nfs/dbraw/zinc/79/87/05/555798705.db2.gz XJSVCQDARGMFKQ-UHFFFAOYSA-N 0 3 449.595 3.783 50 0 IHAAHN CCCCC(=O)N(CCN(C)C)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000034921473 555931860 /nfs/dbraw/zinc/93/18/60/555931860.db2.gz PBQAXMHNYARFQZ-UHFFFAOYSA-N 0 3 436.549 3.674 50 0 IHAAHN CCOc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1 ZINC000008614144 556192265 /nfs/dbraw/zinc/19/22/65/556192265.db2.gz HQEYPHANYDDDLF-UHFFFAOYSA-N 0 3 434.363 3.705 50 0 IHAAHN COc1ccc2[nH]cc(CCN[C@H]3CC(=O)N(c4cccc(Cl)c4Cl)C3=O)c2c1 ZINC000009482576 556294178 /nfs/dbraw/zinc/29/41/78/556294178.db2.gz JHRMTWKOXWFCNZ-KRWDZBQOSA-N 0 3 432.307 3.948 50 0 IHAAHN CCOc1cc(CNC[C@H](O)c2ccccc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729639 556294796 /nfs/dbraw/zinc/29/47/96/556294796.db2.gz KXWNFKZXOZMYDP-NRFANRHFSA-N 0 3 431.496 3.677 50 0 IHAAHN COc1ccc(CC(=O)N(C)C[C@@H]2CCCN(CCc3ccccc3F)C2)cc1OC ZINC000011709453 556347770 /nfs/dbraw/zinc/34/77/70/556347770.db2.gz ZRCYCNXKTZKRIP-FQEVSTJZSA-N 0 3 428.548 3.799 50 0 IHAAHN Cc1nc(C)c(C(=O)N(CCN(C)C)C[C@H]2CCCN(Cc3ccccc3F)C2)s1 ZINC000011754232 556349154 /nfs/dbraw/zinc/34/91/54/556349154.db2.gz IIRKUXPHEZJGBJ-IBGZPJMESA-N 0 3 432.609 3.815 50 0 IHAAHN Cc1nc(C)c(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)s1 ZINC000011754231 556349298 /nfs/dbraw/zinc/34/92/98/556349298.db2.gz IIRKUXPHEZJGBJ-LJQANCHMSA-N 0 3 432.609 3.815 50 0 IHAAHN Cc1cc(=O)c(C(=O)N(C)Cc2cccs2)c(CCc2ccccc2)n1CCN(C)C ZINC000011782768 556351316 /nfs/dbraw/zinc/35/13/16/556351316.db2.gz GDOQYWHEJHSTHY-UHFFFAOYSA-N 0 3 437.609 3.837 50 0 IHAAHN CCOc1cc(CN2CC[C@H]3[C@H](CCC(=O)N3CCc3ccccc3F)C2)ccc1O ZINC000011788140 556354635 /nfs/dbraw/zinc/35/46/35/556354635.db2.gz WGSXRVBROHJJFR-IRLDBZIGSA-N 0 3 426.532 3.986 50 0 IHAAHN COc1cc(OC)cc(C(=O)NC[C@H]2CCC3(CCN(Cc4ccccc4F)CC3)O2)c1 ZINC000011839367 556364358 /nfs/dbraw/zinc/36/43/58/556364358.db2.gz SEGRTPDOLDVHEL-HXUWFJFHSA-N 0 3 442.531 3.787 50 0 IHAAHN Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCN2CCCCC2)c1)C1CC1 ZINC000011881092 556372844 /nfs/dbraw/zinc/37/28/44/556372844.db2.gz JMAIXRUNCLZXHH-UHFFFAOYSA-N 0 3 433.574 3.509 50 0 IHAAHN COc1ccc(CC(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)cc1 ZINC000012029338 556388568 /nfs/dbraw/zinc/38/85/68/556388568.db2.gz DXWHLTFYBKVFRW-JOCHJYFZSA-N 0 3 441.591 3.679 50 0 IHAAHN CCN(CC)[C@@H](C(=O)NC[C@@H]1CN(CC(C)C)CCO1)c1cccc(C(F)(F)F)c1 ZINC000072284270 556474968 /nfs/dbraw/zinc/47/49/68/556474968.db2.gz KZISERCOKVKXSR-WOJBJXKFSA-N 0 3 429.527 3.561 50 0 IHAAHN COc1ccccc1CCN1C(=O)CC[C@H]1CCNCc1cc2c(cc1Cl)OCO2 ZINC000014995673 556477560 /nfs/dbraw/zinc/47/75/60/556477560.db2.gz TUGUMTPAEKFNHV-SFHVURJKSA-N 0 3 430.932 3.791 50 0 IHAAHN CN(C)Cc1ccc(-c2ccccc2CNC(=O)[C@H]2CCCN(c3cnccn3)C2)cc1 ZINC000029787034 556482548 /nfs/dbraw/zinc/48/25/48/556482548.db2.gz RHIVFKADEQWQBM-QHCPKHFHSA-N 0 3 429.568 3.738 50 0 IHAAHN COc1ccc(C(=O)N2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)cc1 ZINC000015064088 556491481 /nfs/dbraw/zinc/49/14/81/556491481.db2.gz QNMPHHBSSRJELL-DEOSSOPVSA-N 0 3 449.595 3.718 50 0 IHAAHN Cc1nn(C)cc1CN[C@@H]1CCc2c(sc3ncn(Cc4ccc(C)cc4)c(=O)c23)C1 ZINC000015071868 556496742 /nfs/dbraw/zinc/49/67/42/556496742.db2.gz HCMHGQPOKYYICT-LJQANCHMSA-N 0 3 433.581 3.504 50 0 IHAAHN CCOC(=O)[C@@H]1CCCN(C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000015346785 556522685 /nfs/dbraw/zinc/52/26/85/556522685.db2.gz ZVKLRSXGRVQHCN-DENIHFKCSA-N 0 3 433.495 3.707 50 0 IHAAHN C[C@H]1c2cccn2CCN1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000015417458 556526830 /nfs/dbraw/zinc/52/68/30/556526830.db2.gz RRMLHPCIJWUMFJ-QFIPXVFZSA-N 0 3 443.595 3.826 50 0 IHAAHN COc1ccc(NC(=O)c2c(NC(=O)CNC(C)(C)C)sc3c2CCC3)c(OC)c1 ZINC000003001186 556578576 /nfs/dbraw/zinc/57/85/76/556578576.db2.gz PHTWGWSDSHRIHN-UHFFFAOYSA-N 0 3 431.558 3.833 50 0 IHAAHN COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CCC(=O)NCCN2CCCC2)c1 ZINC000032975001 556596831 /nfs/dbraw/zinc/59/68/31/556596831.db2.gz QOMALWSLKUPYLE-UHFFFAOYSA-N 0 3 448.567 3.701 50 0 IHAAHN O=C(NCCN1CCCCC1)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2 ZINC000032983964 556602866 /nfs/dbraw/zinc/60/28/66/556602866.db2.gz XAWSPOWVRZSOPC-KGENOOAVSA-N 0 3 425.916 3.928 50 0 IHAAHN CCN1CCN([C@H](C)CNc2nc(COC)nc3scc(-c4ccccc4)c32)CC1 ZINC000060277695 556605809 /nfs/dbraw/zinc/60/58/09/556605809.db2.gz WEKNHCXPEBJOQV-QGZVFWFLSA-N 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50 0 IHAAHN CSc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc3c(c2)CCO3)CC1 ZINC000096098350 569381579 /nfs/dbraw/zinc/38/15/79/569381579.db2.gz QEHGRTBQDBMPHG-UHFFFAOYSA-N 0 3 432.611 3.534 50 0 IHAAHN CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@@]23c2cccc(C)c2NC3=O)cc1 ZINC000008876814 569481165 /nfs/dbraw/zinc/48/11/65/569481165.db2.gz HDZYWSWSMAQIHL-UTAZYMRLSA-N 0 3 449.551 3.982 50 0 biogenic IHAAHN Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCCCCC1 ZINC000008965367 569491470 /nfs/dbraw/zinc/49/14/70/569491470.db2.gz CVVJXVLTRWJDOQ-UHFFFAOYSA-N 0 3 449.599 3.576 50 0 IHAAHN Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(N2CCCN(C)CC2)nc1 ZINC000040152049 569493359 /nfs/dbraw/zinc/49/33/59/569493359.db2.gz NYVQPSMDKVLNKI-UHFFFAOYSA-N 0 3 427.599 3.647 50 0 IHAAHN Cc1nn(-c2ccccc2)c(Cl)c1CS(=O)(=O)C(C)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000245225314 569499562 /nfs/dbraw/zinc/49/95/62/569499562.db2.gz RVHGGEZLSNNUJZ-IDHHARJASA-N 0 3 437.993 3.832 50 0 IHAAHN CCN(CC)S(=O)(=O)c1ccc(NC[C@@H](c2ccc(OC)cc2)N2CCCCC2)nc1 ZINC000009120189 569503768 /nfs/dbraw/zinc/50/37/68/569503768.db2.gz LLZNMVSXIGGXMF-QFIPXVFZSA-N 0 3 446.617 3.760 50 0 IHAAHN CC[C@H]1CCCCN1Cc1ccc(CNC(=O)Cn2ncc3c4ccccc4[nH]c3c2=O)o1 ZINC000009211344 569511787 /nfs/dbraw/zinc/51/17/87/569511787.db2.gz NLLUIYBWTVISEP-KRWDZBQOSA-N 0 3 447.539 3.552 50 0 IHAAHN Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)NCc1ccccc1CN1CCCCC1 ZINC000010282917 569580440 /nfs/dbraw/zinc/58/04/40/569580440.db2.gz MXKXUZGVPIMBDZ-UHFFFAOYSA-N 0 3 430.552 3.974 50 0 IHAAHN O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CC[C@@H](N2CCCC2)C1 ZINC000071874876 569582647 /nfs/dbraw/zinc/58/26/47/569582647.db2.gz LNTLWKOGZRQNAX-MRXNPFEDSA-N 0 3 430.902 3.667 50 0 IHAAHN Cc1ccc2c(c1)N(C(=O)CCC(=O)NC1CCN(Cc3ccccc3)CC1)C[C@H](C)O2 ZINC000009286998 132312611 /nfs/dbraw/zinc/31/26/11/132312611.db2.gz WLXPDZWMKIWZOI-FQEVSTJZSA-N 0 3 435.568 3.670 50 0 IHAAHN CC(=O)NC[C@H]1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 ZINC000012441481 519673516 /nfs/dbraw/zinc/67/35/16/519673516.db2.gz WEGHHFAQFURQOA-LJQANCHMSA-N 0 3 432.524 3.616 50 0 IHAAHN CC(C)N1CCN(c2nc3nn(-c4cccc(F)c4)c(N)c3c(-c3ccc(F)cc3)n2)CC1 ZINC000035930150 519684865 /nfs/dbraw/zinc/68/48/65/519684865.db2.gz FONCUQYIEVNVBQ-UHFFFAOYSA-N 0 3 449.509 3.873 50 0 IHAAHN COc1c(C)cc(C(=O)[C@@H]2CCCN(Cc3cn(CC(N)=O)c4ccccc34)C2)cc1C ZINC000020859644 521791374 /nfs/dbraw/zinc/79/13/74/521791374.db2.gz DKZPPDWHCLETQV-LJQANCHMSA-N 0 3 433.552 3.847 50 0 IHAAHN COCCNC(=O)c1ccc(OC2CCN([C@@H](C)Cc3ccccn3)CC2)c(Cl)c1 ZINC000012460203 523926376 /nfs/dbraw/zinc/92/63/76/523926376.db2.gz NBABHWNZYWOCJX-KRWDZBQOSA-N 0 3 431.964 3.586 50 0 IHAAHN COCCNC(=O)c1ccc(OC2CCN([C@@H](C)Cc3cccnc3)CC2)c(Cl)c1 ZINC000012449100 523926503 /nfs/dbraw/zinc/92/65/03/523926503.db2.gz SLQDFFNSQOHMSQ-KRWDZBQOSA-N 0 3 431.964 3.586 50 0 IHAAHN COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(-n5cccn5)cc4)N4CCC[C@@]34C2=O)cc1 ZINC000012594798 524041583 /nfs/dbraw/zinc/04/15/83/524041583.db2.gz UPKYPKNAUNHKTQ-CVJWPJSTSA-N 0 3 428.536 3.819 50 0 IHAAHN COc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2cccc(-n3cccn3)c2)C1 ZINC000012757292 524409962 /nfs/dbraw/zinc/40/99/62/524409962.db2.gz TTWBRIJJYOULPG-NRFANRHFSA-N 0 3 432.568 3.908 50 0 IHAAHN COc1ccccc1N1CCC(N2CCN(CCCc3ccccc3)[C@@H](CCO)C2)CC1 ZINC000022914361 524536814 /nfs/dbraw/zinc/53/68/14/524536814.db2.gz QIQMJLVVWDXKFF-VWLOTQADSA-N 0 3 437.628 3.665 50 0 IHAAHN COc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(-n4cccn4)cc3)C2)CC1 ZINC000020452552 524559994 /nfs/dbraw/zinc/55/99/94/524559994.db2.gz AZKWZUHYGCCIQV-XMMPIXPASA-N 0 3 431.584 3.668 50 0 IHAAHN Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cc(-c4ccsc4)[nH]n3)C2)CC1 ZINC000020598601 525223065 /nfs/dbraw/zinc/22/30/65/525223065.db2.gz XWKCVXHJQFGLKD-FQEVSTJZSA-N 0 3 435.597 3.873 50 0 IHAAHN C[C@H]1CCCCN1CCNC(=O)C1CCN(c2nccnc2Sc2ccccc2)CC1 ZINC000035461465 526249077 /nfs/dbraw/zinc/24/90/77/526249077.db2.gz UVTRYGOHBVLFIH-IBGZPJMESA-N 0 3 439.629 3.835 50 0 IHAAHN O=C(NCCN1CC[C@@H](c2ccccc2)C1)c1cc(COc2c(F)cccc2F)on1 ZINC000012372878 526322249 /nfs/dbraw/zinc/32/22/49/526322249.db2.gz JNPLFWUUTSBIMC-QGZVFWFLSA-N 0 3 427.451 3.751 50 0 IHAAHN O=C(CC[C@H]1CCCN(Cc2ccc(OCCO)cc2)C1)NCc1ccc(F)c(F)c1 ZINC000012459690 526570324 /nfs/dbraw/zinc/57/03/24/526570324.db2.gz WQKKDYMORHSYON-GOSISDBHSA-N 0 3 432.511 3.645 50 0 IHAAHN O=C(c1ccccc1OC1CCN(Cc2ccc(OCCO)cc2)CC1)N1CCCCC1 ZINC000012372805 526811069 /nfs/dbraw/zinc/81/10/69/526811069.db2.gz QDNVLYPIMNHIQJ-UHFFFAOYSA-N 0 3 438.568 3.727 50 0 IHAAHN Clc1ccc(CN2CCC[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)s1 ZINC000020778742 526943261 /nfs/dbraw/zinc/94/32/61/526943261.db2.gz HMULFZLQQAXACI-GOSISDBHSA-N 0 3 434.005 3.912 50 0 IHAAHN O=S(=O)(N[C@H]1CCCC[C@H]1N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1 ZINC000020441728 527242703 /nfs/dbraw/zinc/24/27/03/527242703.db2.gz KSXFVFBADVPBKS-FCHUYYIVSA-N 0 3 440.053 3.880 50 0 IHAAHN O=C(Nc1ccnn1C1CCN(Cc2ccc(-n3cccn3)cc2)CC1)c1cccnc1 ZINC000012572317 527461573 /nfs/dbraw/zinc/46/15/73/527461573.db2.gz KEOQONKOVPVPKM-UHFFFAOYSA-N 0 3 427.512 3.553 50 0 IHAAHN COCCN(C[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1c1cccc(F)c1)C(=O)COC ZINC000034740538 555883636 /nfs/dbraw/zinc/88/36/36/555883636.db2.gz RSJXFMKCAQJGIB-NZQKXSOJSA-N 0 3 448.966 3.816 50 0 IHAAHN COCCN(C[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H]1c1cccc(F)c1)C(=O)COC ZINC000034740539 555883668 /nfs/dbraw/zinc/88/36/68/555883668.db2.gz RSJXFMKCAQJGIB-NFBKMPQASA-N 0 3 448.966 3.816 50 0 IHAAHN O=C(NCCN1CCCC1)C1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1 ZINC000034910092 555923060 /nfs/dbraw/zinc/92/30/60/555923060.db2.gz IUERNFUKNWBCBW-UHFFFAOYSA-N 0 3 445.611 3.707 50 0 IHAAHN O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1 ZINC000004142992 555967960 /nfs/dbraw/zinc/96/79/60/555967960.db2.gz QPHSFTYRIDFEGI-UHFFFAOYSA-N 0 3 449.620 3.811 50 0 IHAAHN O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1 ZINC000008744886 556208415 /nfs/dbraw/zinc/20/84/15/556208415.db2.gz WBONXELAOXVWAY-UHFFFAOYSA-N 0 3 427.548 3.864 50 0 IHAAHN O=C(NC1CCN(CCOc2ccc(Cl)cc2)CC1)c1cc(Br)c[nH]1 ZINC000097590248 556271113 /nfs/dbraw/zinc/27/11/13/556271113.db2.gz YDJFOLQDMIJXLM-UHFFFAOYSA-N 0 3 426.742 3.704 50 0 IHAAHN CC(=O)c1ccc(OCC(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)cc1 ZINC000011761657 556349173 /nfs/dbraw/zinc/34/91/73/556349173.db2.gz KHFHQEJPSUYBDM-UHFFFAOYSA-N 0 3 426.532 3.820 50 0 IHAAHN CN(C(=O)CC[C@H]1CCCN(C(=O)CCCc2ccc(F)cc2)C1)C1CCN(C)CC1 ZINC000011814555 556357959 /nfs/dbraw/zinc/35/79/59/556357959.db2.gz XZLXJHSZMKTGHC-OAQYLSRUSA-N 0 3 431.596 3.720 50 0 IHAAHN O=C(NC[C@@H]1CCC2(CCN(Cc3cccc4nccnc34)CC2)O1)c1cccc(F)c1 ZINC000014884830 556454635 /nfs/dbraw/zinc/45/46/35/556454635.db2.gz BGSSZVSBECELLG-NRFANRHFSA-N 0 3 434.515 3.713 50 0 IHAAHN CN(CCc1ccccc1)Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)[nH]1 ZINC000014965122 556465404 /nfs/dbraw/zinc/46/54/04/556465404.db2.gz FYFVPHAYBLEVHM-UHFFFAOYSA-N 0 3 443.469 3.998 50 0 IHAAHN CCc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCOCC5)cc4c3)CC2)cc1 ZINC000014965019 556465430 /nfs/dbraw/zinc/46/54/30/556465430.db2.gz PENVMPSLWQFOMV-UHFFFAOYSA-N 0 3 448.563 3.951 50 0 IHAAHN COCCN(CC1CCN(Cc2ccccc2OC)CC1)C(=O)c1ccc(C(C)=O)cc1 ZINC000014967074 556465781 /nfs/dbraw/zinc/46/57/81/556465781.db2.gz GPEWTSGTIRFJQU-UHFFFAOYSA-N 0 3 438.568 3.899 50 0 IHAAHN CCN(CC)[C@H](C(=O)NC[C@H]1CN(CC(C)C)CCO1)c1cccc(C(F)(F)F)c1 ZINC000072284273 556474981 /nfs/dbraw/zinc/47/49/81/556474981.db2.gz KZISERCOKVKXSR-PMACEKPBSA-N 0 3 429.527 3.561 50 0 IHAAHN COc1cc(C[C@@H]2CC(CNCCc3ccc(Cl)cc3)=NO2)c(OC)c2c1OCO2 ZINC000015081391 556501079 /nfs/dbraw/zinc/50/10/79/556501079.db2.gz UNBXFNZBWGRPDV-GOSISDBHSA-N 0 3 432.904 3.606 50 0 IHAAHN COc1ccc(N2C(=O)C3ON(c4ccc(OC)cc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000013564257 556518228 /nfs/dbraw/zinc/51/82/28/556518228.db2.gz MRIXZMITUCEVGP-XPWALMASSA-N 0 3 430.460 3.755 50 0 IHAAHN CN(C)CCOc1ccccc1N1CCN(CCC(=O)Nc2ccc(Cl)cc2F)CC1 ZINC000072308418 556566219 /nfs/dbraw/zinc/56/62/19/556566219.db2.gz BLDHGVMSCWHDPZ-UHFFFAOYSA-N 0 3 448.970 3.570 50 0 IHAAHN O=C(Nc1ccnn1C1CCN(Cc2cccc(-n3cccn3)c2)CC1)c1cccnc1 ZINC000020207078 556576993 /nfs/dbraw/zinc/57/69/93/556576993.db2.gz GIRLHKCJTXRGOF-UHFFFAOYSA-N 0 3 427.512 3.553 50 0 IHAAHN O=C(CCCc1nnc(C(=O)Nc2ccccc2)s1)N1CCN(C2CCCCC2)CC1 ZINC000032995269 556610391 /nfs/dbraw/zinc/61/03/91/556610391.db2.gz VMUCJOJRDXMKKX-UHFFFAOYSA-N 0 3 441.601 3.590 50 0 IHAAHN COc1cccc(C(=O)N(Cc2ccccc2)c2ccc(CC(=O)NCCN(C)C)cc2)c1 ZINC000037555468 556644450 /nfs/dbraw/zinc/64/44/50/556644450.db2.gz YOEVRNYDTVOYMI-UHFFFAOYSA-N 0 3 445.563 3.763 50 0 IHAAHN COc1ccc(CN2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c(OC)c1C ZINC000019227144 556716964 /nfs/dbraw/zinc/71/69/64/556716964.db2.gz QKYJEHJWRMHQLK-QFIPXVFZSA-N 0 3 439.600 3.807 50 0 IHAAHN CN1CCCN(c2ccc(NC(=O)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2F)CC1 ZINC000058155378 556762569 /nfs/dbraw/zinc/76/25/69/556762569.db2.gz PHSGHIQKKSBVIU-NRFANRHFSA-N 0 3 441.551 3.576 50 0 IHAAHN COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000062001484 556764443 /nfs/dbraw/zinc/76/44/43/556764443.db2.gz OINYFMGDWDKGKK-UHFFFAOYSA-N 0 3 434.536 3.823 50 0 biogenic IHAAHN CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2ccc(CN3CCN(CC)CC3)cc2)c1C ZINC000046046104 557025823 /nfs/dbraw/zinc/02/58/23/557025823.db2.gz ICLZRSPCBZUYKC-UHFFFAOYSA-N 0 3 440.588 3.517 50 0 IHAAHN Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCN3CCCCCC3)c2cc1C ZINC000032945091 557028388 /nfs/dbraw/zinc/02/83/88/557028388.db2.gz ZWUILGUHYOWQMK-INIZCTEOSA-N 0 3 438.494 3.585 50 0 IHAAHN COc1cccc(OC)c1C(=O)C1CC(=O)Nc2c1c(C)nn2-c1ccc(F)cc1F ZINC000046057164 557028707 /nfs/dbraw/zinc/02/87/07/557028707.db2.gz XJGRENNWJHTCKW-ZDUSSCGKSA-N 0 3 427.407 3.785 50 0 IHAAHN CCOC(=O)CCN(C[C@H]1CCCN1CC)C(=O)c1cc(C)n(Cc2ccco2)c1C ZINC000048344947 557071902 /nfs/dbraw/zinc/07/19/02/557071902.db2.gz HXGRLZKKKAMPGO-HXUWFJFHSA-N 0 3 429.561 3.626 50 0 IHAAHN COc1ccc([C@@H](C(=O)NCC(C)(C)N2CCCCC2)N2Cc3ccccc3C2=O)cc1 ZINC000033313873 557098601 /nfs/dbraw/zinc/09/86/01/557098601.db2.gz FVUYQVGBPLHQQO-QHCPKHFHSA-N 0 3 435.568 3.773 50 0 IHAAHN CC(C)N(Cc1nccn1C)Cc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 ZINC000011663927 557258947 /nfs/dbraw/zinc/25/89/47/557258947.db2.gz DKOQHFRKOQNOGJ-VWLOTQADSA-N 0 3 448.611 3.629 50 0 IHAAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)c(OC)c1 ZINC000102663094 557361934 /nfs/dbraw/zinc/36/19/34/557361934.db2.gz UBZIBLXCIWQIKU-YTFSRNRJSA-N 0 3 448.450 3.894 50 0 IHAAHN COCCCN(Cc1cccn1Cc1cccc(F)c1)C[C@H](O)COCc1ccco1 ZINC000004926402 557408786 /nfs/dbraw/zinc/40/87/86/557408786.db2.gz AOJGTSGWMVILBJ-QHCPKHFHSA-N 0 3 430.520 3.685 50 0 IHAAHN N=c1n(CCN2CCCCC2)c2ccccc2n1C[C@H](O)c1cccc(Br)c1 ZINC000001157902 562920636 /nfs/dbraw/zinc/92/06/36/562920636.db2.gz BGNXMDRDUPEAQZ-NRFANRHFSA-N 0 3 443.389 3.904 50 0 IHAAHN CN1CCC2(CC1)C[C@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1O2 ZINC000031583807 568740720 /nfs/dbraw/zinc/74/07/20/568740720.db2.gz AWXQVUPFELIPBB-KRWDZBQOSA-N 0 3 440.487 3.972 50 0 IHAAHN Cc1ccc(F)c(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)c1F ZINC000299756355 568755487 /nfs/dbraw/zinc/75/54/87/568755487.db2.gz 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Cn1c(C(=O)N2CCN(C3CCCCC3)CC2)cc2c1CCN(Cc1cccc(F)c1)C2 ZINC000065211112 569116456 /nfs/dbraw/zinc/11/64/56/569116456.db2.gz ZFOIRKIBMCJIFW-UHFFFAOYSA-N 0 3 438.591 3.813 50 0 IHAAHN O=C(CCN1C(=S)N=NC1c1cccs1)NCc1ccccc1CN1CCCCC1 ZINC000014701614 569168497 /nfs/dbraw/zinc/16/84/97/569168497.db2.gz PBTLYSFTHAHRJQ-UHFFFAOYSA-N 0 3 441.626 3.988 50 0 IHAAHN COc1cccc(-c2nc(N3CCN([C@@H](C)c4ccccc4)CC3)nc3nn(C)c(N)c32)c1 ZINC000037361280 569181574 /nfs/dbraw/zinc/18/15/74/569181574.db2.gz IFWWZXVXUOJNDA-KRWDZBQOSA-N 0 3 443.555 3.504 50 0 IHAAHN CC[C@H]1NC(=O)N(c2cccc(NC(=O)N3CCCN(Cc4ccccc4)C[C@@H]3C)c2)C1=O ZINC000253424937 569267120 /nfs/dbraw/zinc/26/71/20/569267120.db2.gz MOGROSRKMWZGFN-PGRDOPGGSA-N 0 3 449.555 3.650 50 0 IHAAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccncc4)[C@@H]3C2=O)cc1 ZINC000002407887 569300377 /nfs/dbraw/zinc/30/03/77/569300377.db2.gz ZZEGYUHGFNNAND-RJGXRXQPSA-N 0 3 429.476 3.922 50 0 IHAAHN Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CCCC[C@H]1C ZINC000020417041 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O=C(N[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1)C1CCN(Cc2ccco2)CC1 ZINC000020454010 527025679 /nfs/dbraw/zinc/02/56/79/527025679.db2.gz TUPXFJUXCYOUPX-SFHVURJKSA-N 0 3 436.478 3.691 50 0 IHAAHN O=S(=O)([N-]c1ccc(N2CCC([NH2+]CCc3ccccn3)CC2)cc1)c1ccccc1 ZINC000012245625 527250279 /nfs/dbraw/zinc/25/02/79/527250279.db2.gz KOHPCYBGOAJJDS-UHFFFAOYSA-N 0 3 436.581 3.684 50 0 IHAAHN OCC[C@@H]1CN(Cc2ccc(CN3CCCCC3)s2)CCN1CCc1ccccc1 ZINC000020920959 527566769 /nfs/dbraw/zinc/56/67/69/527566769.db2.gz VNIUHFTZAXUMOW-HSZRJFAPSA-N 0 3 427.658 3.845 50 0 IHAAHN CN(C)CCNC(=O)c1cn2c(n1)CC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 ZINC000034899131 555928530 /nfs/dbraw/zinc/92/85/30/555928530.db2.gz ZECFVOOULZGYMM-LBPRGKRZSA-N 0 3 448.411 3.942 50 0 IHAAHN CN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C(C)(C)C ZINC000034921474 555931820 /nfs/dbraw/zinc/93/18/20/555931820.db2.gz OJMCMIXCOSOFGB-UHFFFAOYSA-N 0 3 436.549 3.530 50 0 IHAAHN Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000008444523 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568755418 /nfs/dbraw/zinc/75/54/18/568755418.db2.gz MTNZWQJYYRWGII-QGZVFWFLSA-N 0 3 446.580 3.589 50 0 IHAAHN O=C([C@@H]1CC12CCN(Cc1ccc(O)cc1)CC2)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000299761864 568756008 /nfs/dbraw/zinc/75/60/08/568756008.db2.gz YTLPCQCGZUWKFC-KCROQMHPSA-N 0 3 445.607 3.852 50 0 IHAAHN O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1 ZINC000016621950 568786404 /nfs/dbraw/zinc/78/64/04/568786404.db2.gz TUOUIFGQGPDKPS-UHFFFAOYSA-N 0 3 428.536 3.862 50 0 IHAAHN CCOC(=O)c1csc(N2NC(C=Cc3ccccc3O)=C[C@]2(O)C(F)(F)F)n1 ZINC000001419325 568791245 /nfs/dbraw/zinc/79/12/45/568791245.db2.gz KUBZHPLMZCIBGK-OZSKJFCKSA-N 0 3 427.404 3.556 50 0 IHAAHN O=C(NCCCN(Cc1ccco1)C1CCCC1)c1ccc2c(c1)nc1n(c2=O)CCCC1 ZINC000015677598 568804524 /nfs/dbraw/zinc/80/45/24/568804524.db2.gz FQMSFLGNKDMLDZ-UHFFFAOYSA-N 0 3 448.567 3.891 50 0 IHAAHN O=C1CCSc2ccc(S(=O)(=O)[N-]c3ccc(C[NH+]4CCCCC4)cc3)cc2N1 ZINC000015728465 568813137 /nfs/dbraw/zinc/81/31/37/568813137.db2.gz PKUSVFUXAQXQJF-UHFFFAOYSA-N 0 3 431.583 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434.515 3.703 50 0 IHAAHN COc1cccc(CN[C@H]2CCN(c3ccc(C(=O)Nc4ccccc4)cn3)C2)c1OC ZINC000065257032 569123366 /nfs/dbraw/zinc/12/33/66/569123366.db2.gz RHDUBIHVVGDQAC-NRFANRHFSA-N 0 3 432.524 3.720 50 0 IHAAHN CN1CCC(NC(=O)C2CCN(c3nc4ccc(-c5ccsc5)nc4s3)CC2)CC1 ZINC000065272174 569128931 /nfs/dbraw/zinc/12/89/31/569128931.db2.gz QYXUBLIGAKNLAP-UHFFFAOYSA-N 0 3 441.626 3.847 50 0 IHAAHN O=C(c1cc2c(s1)CC[C@@H](C(=O)N1CCN(C3CCCCC3)CC1)C2)N1CCCC1 ZINC000065272897 569129275 /nfs/dbraw/zinc/12/92/75/569129275.db2.gz HDFXUTNJKXAGFP-GOSISDBHSA-N 0 3 429.630 3.566 50 0 IHAAHN COC(=O)c1ccc(OC[C@@H](O)CN2CCC[C@H](c3nc4ccccc4s3)C2)cc1 ZINC000037207213 569140896 /nfs/dbraw/zinc/14/08/96/569140896.db2.gz UEKVKIUUCNQONB-ROUUACIJSA-N 0 3 426.538 3.702 50 0 IHAAHN N=C1NC(SCC(=O)Nc2ccc(F)c(Cl)c2)=N[C@H](c2c[nH]c3ccccc32)N1 ZINC000013579095 569156118 /nfs/dbraw/zinc/15/61/18/569156118.db2.gz XXXLTLJMLYPTMJ-QGZVFWFLSA-N 0 3 430.896 3.605 50 0 IHAAHN O=C(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1n[nH]c2ccccc21 ZINC000089866694 569166340 /nfs/dbraw/zinc/16/63/40/569166340.db2.gz FMIMXALAIBPPTQ-UHFFFAOYSA-N 0 3 431.462 3.524 50 0 IHAAHN CCOC(=O)c1c(NC(=O)CCN[C@@H](C(N)=O)[C@@H](C)CC)sc(C)c1-c1ccccc1 ZINC000089942173 569168391 /nfs/dbraw/zinc/16/83/91/569168391.db2.gz SXQNIIMZCNPLJO-VBKZILBWSA-N 0 3 445.585 3.718 50 0 IHAAHN CCOC(=O)c1c(NC(=O)CCN[C@H](C(N)=O)[C@@H](C)CC)sc(C)c1-c1ccccc1 ZINC000089942171 569168406 /nfs/dbraw/zinc/16/84/06/569168406.db2.gz SXQNIIMZCNPLJO-XOBRGWDASA-N 0 3 445.585 3.718 50 0 IHAAHN COc1ccccc1-c1nc(NCCN2CCCC2)nc2nn(Cc3ccccc3)c(N)c21 ZINC000037358185 569176046 /nfs/dbraw/zinc/17/60/46/569176046.db2.gz VJTIIIIIHNYBPS-UHFFFAOYSA-N 0 3 443.555 3.640 50 0 IHAAHN CC(C)N1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3cccc(F)c3)n2)CC1 ZINC000037359709 569181440 /nfs/dbraw/zinc/18/14/40/569181440.db2.gz CSOLRPZXDMDRLO-UHFFFAOYSA-N 0 3 445.546 3.793 50 0 IHAAHN CC(C)CC(=O)N(CCN(C)C)Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000037400201 569194807 /nfs/dbraw/zinc/19/48/07/569194807.db2.gz 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IHAAHN CC(=O)c1ccc(OCC(=O)N(C)C[C@@H]2CCCN(CCc3ccccc3F)C2)cc1 ZINC000011934646 556377631 /nfs/dbraw/zinc/37/76/31/556377631.db2.gz XJFVIMYZMBHSND-FQEVSTJZSA-N 0 3 426.532 3.820 50 0 IHAAHN CN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1cn(Cc2ccccc2Cl)nn1 ZINC000011934716 556377979 /nfs/dbraw/zinc/37/79/79/556377979.db2.gz MBOPFHPMFNFANK-UHFFFAOYSA-N 0 3 437.975 3.964 50 0 IHAAHN CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccccc1)CC2 ZINC000014542589 556426069 /nfs/dbraw/zinc/42/60/69/556426069.db2.gz FKKSLGQARDRQEJ-UHFFFAOYSA-N 0 3 434.584 3.969 50 0 IHAAHN C[C@@H](NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc2ccccc2c1 ZINC000012995982 556431088 /nfs/dbraw/zinc/43/10/88/556431088.db2.gz HUGGWOZMRPIHLO-LJQANCHMSA-N 0 3 431.536 3.564 50 0 IHAAHN COc1ccc2ccccc2c1CN[C@H]1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000014744396 556440337 /nfs/dbraw/zinc/44/03/37/556440337.db2.gz JEJXSOHTWDEFPG-IBGZPJMESA-N 0 3 432.568 3.855 50 0 IHAAHN O=C(NCCCN1CCC[C@@H](O)C1)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 ZINC000014953788 556461487 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0 IHAAHN CCC(=O)Nc1nc2ccc(CC(=O)NC3CCN(Cc4ccccc4)CC3)cc2s1 ZINC000032959664 556549689 /nfs/dbraw/zinc/54/96/89/556549689.db2.gz FGLWQSJFFHGYSS-UHFFFAOYSA-N 0 3 436.581 3.968 50 0 IHAAHN CSc1cccc(NC(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)c1 ZINC000033326836 556562140 /nfs/dbraw/zinc/56/21/40/556562140.db2.gz JBDUKZMZSDXMSA-UHFFFAOYSA-N 0 3 426.590 3.851 50 0 IHAAHN CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1 ZINC000016688633 556626738 /nfs/dbraw/zinc/62/67/38/556626738.db2.gz XNDHTLIGZYIKLK-UHFFFAOYSA-N 0 3 433.965 3.723 50 0 IHAAHN CCOc1ccc2nc(N3CCC[C@H](C(=O)NCCN4CCCCCC4)C3)sc2c1 ZINC000005106217 556635514 /nfs/dbraw/zinc/63/55/14/556635514.db2.gz PTEYHALVCARDTK-SFHVURJKSA-N 0 3 430.618 3.904 50 0 IHAAHN Cc1cc2nc(C)c(=O)n(Cc3ccc(C(=O)NCCN4CCCCC4)cc3)c2cc1C ZINC000033006009 556655235 /nfs/dbraw/zinc/65/52/35/556655235.db2.gz LEGPYYINBUPFJD-UHFFFAOYSA-N 0 3 432.568 3.586 50 0 IHAAHN CN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)Cc1ccccc1 ZINC000013574437 556699098 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ZINC000097234050 557009194 /nfs/dbraw/zinc/00/91/94/557009194.db2.gz VXGCKYASIGVDRB-SFHVURJKSA-N 0 3 428.360 3.945 50 0 IHAAHN CCN1CCN(c2ccccc2NC(=O)Nc2ccccc2N2CCN(CC)CC2)CC1 ZINC000048253610 557052551 /nfs/dbraw/zinc/05/25/51/557052551.db2.gz YHVLINHVKUXDQD-UHFFFAOYSA-N 0 3 436.604 3.614 50 0 IHAAHN CCOc1ccc(NC(=O)CC2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)cc1 ZINC000023411289 557091208 /nfs/dbraw/zinc/09/12/08/557091208.db2.gz KTGCWFFRVSWQRW-JOCHJYFZSA-N 0 3 441.491 3.947 50 0 IHAAHN CCCN1CCc2nc(-c3ccccc3)n(CC(=O)Nc3ccccc3Cl)c(=O)c2C1 ZINC000049400691 557096281 /nfs/dbraw/zinc/09/62/81/557096281.db2.gz GBAVOXHSXAQEBE-UHFFFAOYSA-N 0 3 436.943 3.971 50 0 IHAAHN CCN(CC)[C@H](CNC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2)c1cccc(OC)c1 ZINC000010917313 557099146 /nfs/dbraw/zinc/09/91/46/557099146.db2.gz NZJGXYXQCUXSCC-FOIQADDNSA-N 0 3 427.570 3.941 50 0 IHAAHN CC(=O)Oc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000101189998 557262908 /nfs/dbraw/zinc/26/29/08/557262908.db2.gz 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CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CC(C)(C)NC2(C)C ZINC000008860077 562965273 /nfs/dbraw/zinc/96/52/73/562965273.db2.gz PMFBTJZOTSGQOY-INIZCTEOSA-N 0 3 444.553 3.863 50 0 IHAAHN CSc1ccccc1CN1CCC(CNC(=O)C(=O)NCc2ccccc2Cl)CC1 ZINC000043942577 568743762 /nfs/dbraw/zinc/74/37/62/568743762.db2.gz DIPNNESQUVJNAX-UHFFFAOYSA-N 0 3 446.016 3.707 50 0 IHAAHN C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)NCCCCN2CCN(c3ccccc3)CC2)c1 ZINC000084687073 568800003 /nfs/dbraw/zinc/80/00/03/568800003.db2.gz BBCHSWCDTLTDGD-RDPSFJRHSA-N 0 3 434.584 3.613 50 0 IHAAHN CN1CCN(CCCNC(=O)Cc2csc(Cc3ccccc3)n2)[C@@H](c2ccccc2)C1 ZINC000025264587 568880527 /nfs/dbraw/zinc/88/05/27/568880527.db2.gz BEKKUGUYAPNIGN-XMMPIXPASA-N 0 3 448.636 3.771 50 0 IHAAHN Cc1c(-c2ccc(Cl)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000090594499 568889171 /nfs/dbraw/zinc/88/91/71/568889171.db2.gz UMJDINYWCPPWLV-INIZCTEOSA-N 0 3 438.871 3.805 50 0 IHAAHN O=C(NCc1ccccc1)[C@@H]1Cc2ccccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000169679867 568991273 /nfs/dbraw/zinc/99/12/73/568991273.db2.gz JFFQKHVYNGGCSQ-VPUSJEBWSA-N 0 3 425.576 3.909 50 0 IHAAHN COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(CC(C)C)C[C@H](C)O ZINC000036308978 568995701 /nfs/dbraw/zinc/99/57/01/568995701.db2.gz BDYWWGJTTAKZBT-ICSRJNTNSA-N 0 3 446.613 3.600 50 0 IHAAHN CCNC(=S)N(CCN(C)C)Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C ZINC000036312920 568998079 /nfs/dbraw/zinc/99/80/79/568998079.db2.gz JUYQWRPFYCORRP-GOSISDBHSA-N 0 3 429.634 3.978 50 0 IHAAHN CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2F)noc1N1CCOCC1 ZINC000036313450 568998563 /nfs/dbraw/zinc/99/85/63/568998563.db2.gz JXKWPQQIJJPBLC-IBGZPJMESA-N 0 3 449.567 3.563 50 0 IHAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)nnn2Cc1ccccc1 ZINC000065030602 569091478 /nfs/dbraw/zinc/09/14/78/569091478.db2.gz PLXVORZEUAUNOV-UHFFFAOYSA-N 0 3 425.536 3.874 50 0 IHAAHN CN1CCN(CCCNc2nnc(-c3nc(-c4ccc(F)cc4)no3)c3ccccc32)CC1 ZINC000065258334 569124512 /nfs/dbraw/zinc/12/45/12/569124512.db2.gz BXWQWLNZVKILKB-UHFFFAOYSA-N 0 3 447.518 3.535 50 0 IHAAHN CCOC(=O)[C@H](c1cc(Cl)cc(Cl)c1)N(CC)C(=O)C(C)S(=O)(=O)C(C)C ZINC000089960795 569169078 /nfs/dbraw/zinc/16/90/78/569169078.db2.gz JKSPPFLYESLBCL-WBMJQRKESA-N 0 3 438.373 3.658 50 0 IHAAHN C[C@@H](N)C(=O)NCCCCCC(=O)Oc1ccc2c(c1)occ(-c1ccc(F)cc1)c2=O ZINC000002124510 569183915 /nfs/dbraw/zinc/18/39/15/569183915.db2.gz JHEVKFHQUOLENJ-OAHLLOKOSA-N 0 3 440.471 3.528 50 0 biogenic IHAAHN CN(C)CCOc1ccccc1N1CCN(C(=O)CCSc2ccccc2F)CC1 ZINC000078825109 569319474 /nfs/dbraw/zinc/31/94/74/569319474.db2.gz QVDALMSBDUAOLQ-UHFFFAOYSA-N 0 3 431.577 3.597 50 0 IHAAHN COCc1c2ccccc2sc1C(=O)N(C)C[C@@H](O)CN1CCc2ccccc2CC1 ZINC000095446575 569367281 /nfs/dbraw/zinc/36/72/81/569367281.db2.gz APAHJCWSUUHXTH-HXUWFJFHSA-N 0 3 438.593 3.581 50 0 IHAAHN CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCC1CCN(c2ccncc2)CC1 ZINC000095459034 569369408 /nfs/dbraw/zinc/36/94/08/569369408.db2.gz ADFWNXRHVJRHFL-OAQYLSRUSA-N 0 3 428.964 3.522 50 0 IHAAHN Cc1ccc(-n2c(CC(=O)N3CCN(C4CCCCC4)CC3)c3[nH]cccc-3c2=O)cc1 ZINC000096386955 569398747 /nfs/dbraw/zinc/39/87/47/569398747.db2.gz WPLCVRKYTCUFNV-QHCPKHFHSA-N 0 3 432.568 3.959 50 0 IHAAHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000230019739 569417505 /nfs/dbraw/zinc/41/75/05/569417505.db2.gz DMTOWFDANFMRDL-YTFSRNRJSA-N 0 3 442.471 3.914 50 0 IHAAHN CCN(CC)[C@H](CNC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1ccccc1 ZINC000230028121 569417956 /nfs/dbraw/zinc/41/79/56/569417956.db2.gz MVVOTBFHYVHETH-RQTOMXEWSA-N 0 3 437.609 3.777 50 0 IHAAHN CCOC(=O)C1C(CN(CC)Cc2ccccc2)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000057415805 569434194 /nfs/dbraw/zinc/43/41/94/569434194.db2.gz BSFGRBIGRAWGFN-QHCPKHFHSA-N 0 3 437.540 3.779 50 0 IHAAHN CN(Cn1nc(-c2ccc3c(c2)OCO3)n(-c2ccccc2)c1=S)C1CCN(C)CC1 ZINC000003310204 569445434 /nfs/dbraw/zinc/44/54/34/569445434.db2.gz DKDAVKOMNATKSN-UHFFFAOYSA-N 0 3 437.569 3.782 50 0 IHAAHN CC[C@H](N[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C)cc1 ZINC000008128374 569462239 /nfs/dbraw/zinc/46/22/39/569462239.db2.gz SUCWGUJNNSZYQC-AVRDEDQJSA-N 0 3 429.586 3.847 50 0 IHAAHN COc1cc(CN[C@H]2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)ccc1O ZINC000067246292 569465987 /nfs/dbraw/zinc/46/59/87/569465987.db2.gz KHKXYTFFTJBMEP-FQEVSTJZSA-N 0 3 436.487 3.556 50 0 IHAAHN CC(C)(C)[C@@H]([C@@H](Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C1(N)CCCCC1 ZINC000008856708 569479818 /nfs/dbraw/zinc/47/98/18/569479818.db2.gz SQPWJJVBRGREJT-QZTJIDSGSA-N 0 3 444.971 3.901 50 0 IHAAHN CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](C(C)C)N[C@@]23c2cc(C)cc(C)c2NC3=O)cc1 ZINC000008876806 569481167 /nfs/dbraw/zinc/48/11/67/569481167.db2.gz BVTKSOLSMVGMBC-YPCDYVTLSA-N 0 3 449.551 3.900 50 0 biogenic IHAAHN CCN1CCC[C@@H]1CNC(=O)c1csc(NC(=O)c2ccc(Cl)c(Cl)c2)n1 ZINC000040355498 569499791 /nfs/dbraw/zinc/49/97/91/569499791.db2.gz SELUQZBDNNJMAA-GFCCVEGCSA-N 0 3 427.357 3.916 50 0 IHAAHN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)N1CCC(N2CCCCC2)CC1 ZINC000009268665 569517600 /nfs/dbraw/zinc/51/76/00/569517600.db2.gz RAYKAXOUPQOMCX-UHFFFAOYSA-N 0 3 433.574 3.606 50 0 IHAAHN Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCCCC2)nn1-c1ccccc1F ZINC000009647139 569556386 /nfs/dbraw/zinc/55/63/86/569556386.db2.gz YARWINMBWWKRHX-UHFFFAOYSA-N 0 3 434.515 3.596 50 0 IHAAHN C[C@H]1CCC[C@H](C)N1CCNC(=O)c1cccn2c(=O)c3c(nc12)sc1c3CCCC1 ZINC000009677834 569559608 /nfs/dbraw/zinc/55/96/08/569559608.db2.gz FREJBXKCQKLHJZ-HOTGVXAUSA-N 0 3 438.597 3.781 50 0 IHAAHN CCN(CC)CCn1c(=O)nc(SCC(=O)Nc2ccc(C)cc2C)c2c1CCCC2 ZINC000009746926 569565793 /nfs/dbraw/zinc/56/57/93/569565793.db2.gz VJLAKAFNLCPIGN-UHFFFAOYSA-N 0 3 442.629 3.812 50 0 IHAAHN CCN(CC)CCn1c(=O)nc(SCC(=O)Nc2ccc(Cl)cc2)c2c1CCCC2 ZINC000009747044 569565844 /nfs/dbraw/zinc/56/58/44/569565844.db2.gz AVZVGSOKEIXBQV-UHFFFAOYSA-N 0 3 449.020 3.848 50 0 IHAAHN CCN(CC)CCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066965 569577570 /nfs/dbraw/zinc/57/75/70/569577570.db2.gz NENOWGIFPSNVMG-UHFFFAOYSA-N 0 3 441.553 3.821 50 0 IHAAHN CCN1CCN(c2ccc(NC(=O)C3CCN(C(=O)Nc4ccccc4)CC3)cc2)CC1 ZINC000009209116 132308668 /nfs/dbraw/zinc/30/86/68/132308668.db2.gz NRZGFIACLNUSRY-UHFFFAOYSA-N 0 3 435.572 3.711 50 0 IHAAHN CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccccc3OC)CC2)CC1 ZINC000009849669 132330083 /nfs/dbraw/zinc/33/00/83/132330083.db2.gz NHUOOORYPDCIHC-UHFFFAOYSA-N 0 3 437.584 3.655 50 0 IHAAHN CCCN1CCN(CCCNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)CC1 ZINC000020465953 519858056 /nfs/dbraw/zinc/85/80/56/519858056.db2.gz LZSGNVOMBLITJK-UHFFFAOYSA-N 0 3 439.629 3.851 50 0 IHAAHN CC(C)n1cc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)cn1 ZINC000012472895 519935505 /nfs/dbraw/zinc/93/55/05/519935505.db2.gz GORUTORTTMGREQ-HXUWFJFHSA-N 0 3 429.584 3.519 50 0 IHAAHN CCOC(=O)C1C(CNCCc2ccc(Cl)cc2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000012412551 520520707 /nfs/dbraw/zinc/52/07/07/520520707.db2.gz WECNHEGSUFIKIV-FQEVSTJZSA-N 0 3 448.350 3.997 50 0 IHAAHN CCOC(=O)C1CCN(C(=O)C2CCN(Cc3cn(C)c4ccc(Cl)cc34)CC2)CC1 ZINC000035457844 520555823 /nfs/dbraw/zinc/55/58/23/520555823.db2.gz CFZLSFRMXPBZAS-UHFFFAOYSA-N 0 3 445.991 3.845 50 0 IHAAHN CCN(CC)[C@@H](CNC(=O)C[C@H]1Sc2ccccc2NC1=O)c1cccc(OC)c1 ZINC000022700920 520832211 /nfs/dbraw/zinc/83/22/11/520832211.db2.gz DBCOHNAFJVEPFS-PZJWPPBQSA-N 0 3 427.570 3.697 50 0 IHAAHN CCOC(=O)[C@@H]1CCCN(C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000036046344 521113221 /nfs/dbraw/zinc/11/32/21/521113221.db2.gz ZVKLRSXGRVQHCN-KNQAVFIVSA-N 0 3 433.495 3.707 50 0 IHAAHN COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3C)cc1)CC2 ZINC000020913580 522955917 /nfs/dbraw/zinc/95/59/17/522955917.db2.gz IUDWPERKMMWEMY-HXUWFJFHSA-N 0 3 447.583 3.526 50 0 IHAAHN CN(Cc1cc2cc(F)ccc2[nH]1)Cc1ccccc1OC[C@@H](O)CN1CCSCC1 ZINC000012297707 523184909 /nfs/dbraw/zinc/18/49/09/523184909.db2.gz LRRQOVAYFKDRNX-QFIPXVFZSA-N 0 3 443.588 3.728 50 0 IHAAHN Cc1cc(C)n(Cc2c(C)onc2C(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)n1 ZINC000020994046 524535721 /nfs/dbraw/zinc/53/57/21/524535721.db2.gz SYPMKQQUHNDODS-UHFFFAOYSA-N 0 3 435.572 3.795 50 0 IHAAHN Cc1ccccc1-c1ccc(CN(C)CCn2cc(C(=O)NCc3ccncc3)nn2)cc1 ZINC000012242835 525004902 /nfs/dbraw/zinc/00/49/02/525004902.db2.gz BMVOCYPVHXGBCH-UHFFFAOYSA-N 0 3 440.551 3.711 50 0 IHAAHN COc1cccc(CN2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@@H]2CCO)c1 ZINC000022852882 525946691 /nfs/dbraw/zinc/94/66/91/525946691.db2.gz CCJIRDXTKSRBMA-QFIPXVFZSA-N 0 3 443.657 3.811 50 0 IHAAHN O=C(CC[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)NCc1ccc(F)c(F)c1 ZINC000012459689 526555130 /nfs/dbraw/zinc/55/51/30/526555130.db2.gz WQKKDYMORHSYON-SFHVURJKSA-N 0 3 432.511 3.645 50 0 IHAAHN O=C(c1ccco1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 ZINC000014536081 526832532 /nfs/dbraw/zinc/83/25/32/526832532.db2.gz FTWGABWTVHEIGJ-UHFFFAOYSA-N 0 3 449.526 3.932 50 0 IHAAHN O=C(COCc1cc(-c2cccs2)on1)NCCN1CCC(Cc2ccccc2)CC1 ZINC000021528186 526939974 /nfs/dbraw/zinc/93/99/74/526939974.db2.gz REYWMYBNEBHITD-UHFFFAOYSA-N 0 3 439.581 3.991 50 0 IHAAHN O=S(=O)(NC[C@@H]1CCC2(CCN(C/C=C/c3ccccc3)CC2)O1)c1ccccc1 ZINC000011839572 527224000 /nfs/dbraw/zinc/22/40/00/527224000.db2.gz MYSLTNGUQJSSOT-FNNXTJRKSA-N 0 3 426.582 3.692 50 0 IHAAHN Cc1nccn1CCNC(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000012442634 527431336 /nfs/dbraw/zinc/43/13/36/527431336.db2.gz PBCUUAODYOFYBM-UHFFFAOYSA-N 0 3 432.568 3.707 50 0 IHAAHN CN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C1CCCC1 ZINC000034921491 555931874 /nfs/dbraw/zinc/93/18/74/555931874.db2.gz CXHIOKIKEIPVHR-UHFFFAOYSA-N 0 3 448.560 3.674 50 0 IHAAHN CC[C@H](CO)NCc1cc(I)c(OCc2ccccc2)c(OC)c1 ZINC000008437946 556173889 /nfs/dbraw/zinc/17/38/89/556173889.db2.gz WKIMSDPGWMQPSW-MRXNPFEDSA-N 0 3 441.309 3.739 50 0 IHAAHN CCN1CCN(CCCNC(=O)Cn2nc(-c3ccccc3)c3cc(Cl)ccc32)CC1 ZINC000022923771 556341989 /nfs/dbraw/zinc/34/19/89/556341989.db2.gz IYUBXOHJCUBBSQ-UHFFFAOYSA-N 0 3 439.991 3.501 50 0 IHAAHN CN(Cc1nccn1C)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 ZINC000011817322 556359682 /nfs/dbraw/zinc/35/96/82/556359682.db2.gz UIKNSBMLHZQKIO-UHFFFAOYSA-N 0 3 432.568 3.778 50 0 IHAAHN C[C@@H](Oc1ccccc1)C(=O)NC[C@H]1CCC2(CCN(Cc3ccccc3F)CC2)O1 ZINC000011964774 556381541 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CCN(CC)CCN(C(=O)Cc1ccccc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000005122075 556638081 /nfs/dbraw/zinc/63/80/81/556638081.db2.gz DIHLWYZIFLCBAA-UHFFFAOYSA-N 0 3 425.554 3.985 50 0 IHAAHN CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NCCN3CCCC[C@H]3C)cc2)s1 ZINC000033011327 556659794 /nfs/dbraw/zinc/65/97/94/556659794.db2.gz BYRUHMPYWLUIAY-MRXNPFEDSA-N 0 3 429.590 3.593 50 0 IHAAHN CCN1CCN(c2ccc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000011947859 556676181 /nfs/dbraw/zinc/67/61/81/556676181.db2.gz HVZKPVYZGTWZLM-UHFFFAOYSA-N 0 3 428.964 3.631 50 0 IHAAHN COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(C2CCCCC2)CC1 ZINC000019372535 556749061 /nfs/dbraw/zinc/74/90/61/556749061.db2.gz GCBHFBYAXBDXFB-HNNXBMFYSA-N 0 3 446.979 3.885 50 0 IHAAHN CCCN(C(=O)Nc1cccc(-c2nnnn2C)c1)[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000058201650 556771215 /nfs/dbraw/zinc/77/12/15/556771215.db2.gz BVYPQXSFPUOYLP-JOCHJYFZSA-N 0 3 433.560 3.786 50 0 IHAAHN c1c(CN2CCN(c3ccncc3)CC2)c(-c2ccc3c(c2)OCO3)nn1-c1ccccc1 ZINC000067723936 556846353 /nfs/dbraw/zinc/84/63/53/556846353.db2.gz LGNAAVIOERPGGX-UHFFFAOYSA-N 0 3 439.519 3.985 50 0 IHAAHN CCN1CCN(CCNC(=O)c2ccc(Nc3cc(-c4ccc(C)cc4)ncn3)cc2)CC1 ZINC000033261268 556898746 /nfs/dbraw/zinc/89/87/46/556898746.db2.gz HJYFEDBTMYEAPP-UHFFFAOYSA-N 0 3 444.583 3.563 50 0 IHAAHN O=C(COc1ccc(Cl)cc1)N1CCC(N2CCN(Cc3ccccc3)CC2)CC1 ZINC000019888803 556938581 /nfs/dbraw/zinc/93/85/81/556938581.db2.gz RTOXDPXFZVDSMY-UHFFFAOYSA-N 0 3 427.976 3.528 50 0 IHAAHN COc1cc(CNCCN(C)C)cc(I)c1OCc1ccccc1 ZINC000019922808 556944002 /nfs/dbraw/zinc/94/40/02/556944002.db2.gz JOOOKCXEKFFGLN-UHFFFAOYSA-N 0 3 440.325 3.530 50 0 IHAAHN Cc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)c(C)c1 ZINC000023130295 557066860 /nfs/dbraw/zinc/06/68/60/557066860.db2.gz XQSJAJZELPKLMF-QGZVFWFLSA-N 0 3 439.510 3.722 50 0 IHAAHN Cc1ccc(NC(=O)CC2C(=O)N(Cc3cccnc3)c3nc4ccccc4n32)c(F)c1 ZINC000023411345 557091360 /nfs/dbraw/zinc/09/13/60/557091360.db2.gz IGOLCCRARKJPBP-NRFANRHFSA-N 0 3 429.455 3.996 50 0 IHAAHN CCN1CCc2nc(-c3ccc(F)cc3)n(CC(=O)Nc3cc(F)ccc3C)c(=O)c2C1 ZINC000049400676 557096344 /nfs/dbraw/zinc/09/63/44/557096344.db2.gz WHAAVARNJFOCSV-UHFFFAOYSA-N 0 3 438.478 3.514 50 0 IHAAHN CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000017859388 557126545 /nfs/dbraw/zinc/12/65/45/557126545.db2.gz IYRVNKAGCDPRBN-ZRBLBEILSA-N 0 3 445.450 3.835 50 0 IHAAHN O=C(NC[C@H](c1cccs1)N1CCCC1)C1CCN(C(=O)Nc2ccccc2)CC1 ZINC000007978481 557230347 /nfs/dbraw/zinc/23/03/47/557230347.db2.gz GARCYQAMRPGMJG-HXUWFJFHSA-N 0 3 426.586 3.945 50 0 IHAAHN CNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1Cl ZINC000023361599 557350957 /nfs/dbraw/zinc/35/09/57/557350957.db2.gz MMKIPSKPTMWVBB-LPHOPBHVSA-N 0 3 425.882 3.838 50 0 IHAAHN CNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc(Cl)c1 ZINC000023358647 557350978 /nfs/dbraw/zinc/35/09/78/557350978.db2.gz WFBJEWBLEGRTNR-HKUYNNGSSA-N 0 3 425.882 3.838 50 0 IHAAHN Cc1cc(=O)c(OCc2ccccc2)cn1CC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000072403791 557395656 /nfs/dbraw/zinc/39/56/56/557395656.db2.gz NPIIHGMWOCEDHD-UHFFFAOYSA-N 0 3 445.563 3.517 50 0 IHAAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)C[C@H]2C)c1 ZINC000105372143 557496703 /nfs/dbraw/zinc/49/67/03/557496703.db2.gz XZCQJZYHYNIVDU-CMPNRMHDSA-N 0 3 438.612 3.791 50 0 biogenic IHAAHN C[C@@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(CN3CCCCC3)c2)no1 ZINC000225508330 557731935 /nfs/dbraw/zinc/73/19/35/557731935.db2.gz MZWFLMNXPMEZHA-RUZDIDTESA-N 0 3 432.524 3.586 50 0 IHAAHN O=C1CCSc2ccc(S(=O)(=O)NCc3ccc(CN4CCCCCC4)o3)cc2N1 ZINC000015731060 568814357 /nfs/dbraw/zinc/81/43/57/568814357.db2.gz ADJLPLZOLDIUKM-UHFFFAOYSA-N 0 3 449.598 3.568 50 0 IHAAHN CCOC(=O)c1cccc(OC[C@H](O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 ZINC000241213335 568912072 /nfs/dbraw/zinc/91/20/72/568912072.db2.gz KOERXQFXIBCHEW-IRLDBZIGSA-N 0 3 441.524 3.601 50 0 IHAAHN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](C)O ZINC000036309561 568996382 /nfs/dbraw/zinc/99/63/82/568996382.db2.gz RVOIEJHYSPVKGM-UTKZUKDTSA-N 0 3 434.577 3.731 50 0 IHAAHN Cc1cccc(-c2noc(N3CCOCC3)c2CN(CCN(C)C)C(=O)c2ccccc2)c1 ZINC000036314325 568998361 /nfs/dbraw/zinc/99/83/61/568998361.db2.gz JEMNJGVRDQTPPJ-UHFFFAOYSA-N 0 3 448.567 3.691 50 0 IHAAHN CN(CCNC(=O)c1c2c(cn(-c3ccccc3)c1=O)C(=O)CC(C)(C)C2)C1CCCCC1 ZINC000065000777 569085994 /nfs/dbraw/zinc/08/59/94/569085994.db2.gz PCQGSPMMUCKBPY-UHFFFAOYSA-N 0 3 449.595 3.987 50 0 IHAAHN CCc1nc2c(c(=O)n1CC(=O)Nc1cc(C)ccc1C)CN(Cc1ccccc1)CC2 ZINC000065153555 569112029 /nfs/dbraw/zinc/11/20/29/569112029.db2.gz GTKRCSPKEHJEII-UHFFFAOYSA-N 0 3 430.552 3.620 50 0 IHAAHN Brc1ccccc1CN1CCC(NCc2ccc(CN3CCOCC3)o2)CC1 ZINC000170616017 569146789 /nfs/dbraw/zinc/14/67/89/569146789.db2.gz JNYOTOSEELZYDH-UHFFFAOYSA-N 0 3 448.405 3.629 50 0 IHAAHN CCOCCOCc1cccc(NC(=O)N2C[C@@H](CC)N(CC(C)(C)O)C[C@H]2CC)c1 ZINC000170619521 569147604 /nfs/dbraw/zinc/14/76/04/569147604.db2.gz MWMKNYZIZPTRMX-FGZHOGPDSA-N 0 3 435.609 3.717 50 0 IHAAHN Cc1ccc(C(=O)N2N[C@H](c3ccccc3F)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C32)cc1 ZINC000251449584 569158905 /nfs/dbraw/zinc/15/89/05/569158905.db2.gz CFXKFDBVNRLNNP-ZLNRFVROSA-N 0 3 443.478 3.702 50 0 IHAAHN CCOC(=O)c1c(NC(=O)CCN[C@H](C(N)=O)[C@H](C)CC)sc(C)c1-c1ccccc1 ZINC000089942170 569168404 /nfs/dbraw/zinc/16/84/04/569168404.db2.gz SXQNIIMZCNPLJO-VLIAUNLRSA-N 0 3 445.585 3.718 50 0 IHAAHN CC[C@](C)(COc1ncccc1Cl)NCC(=O)NCCc1nc2ccccc2s1 ZINC000089942111 569168455 /nfs/dbraw/zinc/16/84/55/569168455.db2.gz LLAUDMMFJOASRJ-OAQYLSRUSA-N 0 3 432.977 3.841 50 0 IHAAHN Cn1nc2nc(NCCN3CCCC3)nc(-c3cccc(Oc4ccccc4)c3)c2c1N ZINC000037376818 569185602 /nfs/dbraw/zinc/18/56/02/569185602.db2.gz LZHGGEGWPDHYKE-UHFFFAOYSA-N 0 3 429.528 3.913 50 0 IHAAHN COc1cccc(C(=O)N(Cc2ccccc2)c2cccc(CC(=O)NCCN(C)C)c2)c1 ZINC000037600884 569202279 /nfs/dbraw/zinc/20/22/79/569202279.db2.gz MFKHWIQLKBAEPC-UHFFFAOYSA-N 0 3 445.563 3.763 50 0 IHAAHN Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@@]5(C)[C@@H](O)[C@H]34)C[C@@H]2C)c1 ZINC000252695299 569211111 /nfs/dbraw/zinc/21/11/11/569211111.db2.gz XZCQJZYHYNIVDU-QGYQMHAMSA-N 0 3 438.612 3.791 50 0 biogenic IHAAHN O[C@@H](COc1ccccc1F)CN(Cc1ccccc1)C[C@@H](O)COc1ccccc1F ZINC000013149376 569312127 /nfs/dbraw/zinc/31/21/27/569312127.db2.gz FKJSKAPZBGYQLJ-NHCUHLMSSA-N 0 3 443.490 3.647 50 0 IHAAHN CCOC(=O)C1C(CN2CC[C@H](c3ccc(C)cc3)C2)=NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020214292 569356499 /nfs/dbraw/zinc/35/64/99/569356499.db2.gz BWYPKTLLUSNBCF-WMZHIEFXSA-N 0 3 437.515 3.795 50 0 IHAAHN CCOC(=O)C1=C(CN(C)C2CCCCC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214652 569356513 /nfs/dbraw/zinc/35/65/13/569356513.db2.gz CAYIJTCVLCQPDW-JOCHJYFZSA-N 0 3 429.561 3.909 50 0 IHAAHN CCOC(=O)C1C(CN(C)C2CCCCC2)=NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020214652 569356514 /nfs/dbraw/zinc/35/65/14/569356514.db2.gz CAYIJTCVLCQPDW-JOCHJYFZSA-N 0 3 429.561 3.909 50 0 IHAAHN CCN1CCC[C@H]1CN(Cc1ccc(O)cc1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1 ZINC000095408313 569364754 /nfs/dbraw/zinc/36/47/54/569364754.db2.gz HLRPZXPQAACJEJ-KRWDZBQOSA-N 0 3 430.936 3.663 50 0 IHAAHN CCc1nc2ccc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)cc2nc1CC ZINC000020616504 569374650 /nfs/dbraw/zinc/37/46/50/569374650.db2.gz YWCUNDIVDQIJRF-UHFFFAOYSA-N 0 3 445.611 3.692 50 0 IHAAHN O=C(NCCNc1cc(N2CCCC2)cnn1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000096120943 569385072 /nfs/dbraw/zinc/38/50/72/569385072.db2.gz QOSPGZMPSGJDNL-UHFFFAOYSA-N 0 3 428.846 3.983 50 0 IHAAHN Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@H]3CCC[N@@H+]4CCCC[C@@H]34)c(=O)oc12 ZINC000299754463 569409040 /nfs/dbraw/zinc/40/90/40/569409040.db2.gz RPJDHOMFOULMDT-NQIIRXRSSA-N 0 3 426.557 3.771 50 0 biogenic IHAAHN Cc1c([O-])ccc2c(C)c(CCC(=O)N(C)C[C@H]3CCC[N@H+]4CCCC[C@@H]34)c(=O)oc12 ZINC000299754463 569409042 /nfs/dbraw/zinc/40/90/42/569409042.db2.gz RPJDHOMFOULMDT-NQIIRXRSSA-N 0 3 426.557 3.771 50 0 biogenic IHAAHN CC[C@H](C)NC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCC(C)CC1 ZINC000002971949 569433504 /nfs/dbraw/zinc/43/35/04/569433504.db2.gz KFMFEAFTWIVDLT-SFHVURJKSA-N 0 3 430.618 3.525 50 0 IHAAHN CC[C@H]1CN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)[C@@H](CC)CN1CC(C)(C)O ZINC000230286523 569440647 /nfs/dbraw/zinc/44/06/47/569440647.db2.gz UBLUOPBACAMGHG-GOTSBHOMSA-N 0 3 426.605 3.634 50 0 IHAAHN O=C(CN1c2cccnc2Sc2ccccc2C1=O)N1CCN(C2CCCCC2)CC1 ZINC000015677989 569442580 /nfs/dbraw/zinc/44/25/80/569442580.db2.gz DTOJFRQFGBWSAO-UHFFFAOYSA-N 0 3 436.581 3.670 50 0 IHAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCCCCN1C(=O)c2ccccc2C1=O ZINC000008874181 569481011 /nfs/dbraw/zinc/48/10/11/569481011.db2.gz OSFQUYGPCXYOTG-VWNXMTODSA-N 0 3 445.563 3.986 50 0 IHAAHN CC(C)(C)c1ccc(OC[C@H](O)CNC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 ZINC000040160693 569495146 /nfs/dbraw/zinc/49/51/46/569495146.db2.gz GZNFRCKLBVELQI-ISKFKSNPSA-N 0 3 430.564 3.526 50 0 IHAAHN COc1ccc(N2C(=O)C3ON(c4ccc(OC)cc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000009019669 569496876 /nfs/dbraw/zinc/49/68/76/569496876.db2.gz MRIXZMITUCEVGP-DNVJHFABSA-N 0 3 430.460 3.755 50 0 IHAAHN CC(C)[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CC1)c1ccc2c(c1)OCCCO2 ZINC000009253103 569516136 /nfs/dbraw/zinc/51/61/36/569516136.db2.gz CGVLKAWFMSBDET-XMMPIXPASA-N 0 3 437.540 3.666 50 0 IHAAHN COc1ccc2c(C)c(CC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)oc2c1C ZINC000009450861 569536347 /nfs/dbraw/zinc/53/63/47/569536347.db2.gz UTINTFGBWDFMDH-UHFFFAOYSA-N 0 3 434.536 3.742 50 0 IHAAHN COc1ccc(-c2csc(N(CC(=O)NCCN(C)C)c3ccc(OC)cc3)n2)cc1 ZINC000037438478 569588055 /nfs/dbraw/zinc/58/80/55/569588055.db2.gz JGYRZDUMRDTCPY-UHFFFAOYSA-N 0 3 440.569 3.643 50 0 IHAAHN