smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccc(OC)c(OC)c3)[nH]c2=O)cc1OC ZINC000000754988 557076533 /nfs/dbraw/zinc/07/65/33/557076533.db2.gz WJMDNUKWDXZJON-KAVGSWPWSA-N 0 1 410.426 0.755 50 0 HCAAMN Cn1c2[nH]c(=NN)n(C[C@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000000824792 559281531 /nfs/dbraw/zinc/28/15/31/559281531.db2.gz GLMWYOOWDAHZKN-QMMMGPOBSA-N 0 1 415.237 0.456 50 0 HCAAMN Cn1c2[nH]c(=NN)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000000824793 559281566 /nfs/dbraw/zinc/28/15/66/559281566.db2.gz GLMWYOOWDAHZKN-MRVPVSSYSA-N 0 1 415.237 0.456 50 0 HCAAMN COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C21 ZINC000001388144 568922996 /nfs/dbraw/zinc/92/29/96/568922996.db2.gz FFTRWFKNNRUIAX-NXEZZACHSA-N 0 1 402.281 0.183 50 0 HCAAMN COC(=O)C1(C(=O)OC)NO[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C21 ZINC000001396799 568926498 /nfs/dbraw/zinc/92/64/98/568926498.db2.gz FKSFAHWMBVHZTP-NXEZZACHSA-N 0 1 403.174 0.471 50 0 HCAAMN CCC[C@H]1C[C@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C1 ZINC000002017346 569364135 /nfs/dbraw/zinc/36/41/35/569364135.db2.gz KDLRVYVGXIQJDK-YHGLQUMISA-N 0 1 424.991 0.390 50 0 HCAAMN NS(=O)(=O)c1ccc(C[NH2+][C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000002500845 557352864 /nfs/dbraw/zinc/35/28/64/557352864.db2.gz DHTADXZIWFGZJM-OAHLLOKOSA-N 0 1 403.416 0.454 50 0 HCAAMN Nc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1 ZINC000002660132 568798714 /nfs/dbraw/zinc/79/87/14/568798714.db2.gz RGMGITIURHWESL-UHFFFAOYSA-N 0 1 408.509 0.266 50 0 HCAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)n1 ZINC000002709479 557744741 /nfs/dbraw/zinc/74/47/41/557744741.db2.gz RWFYIBIZNJNYLL-UHFFFAOYSA-N 0 1 403.420 0.673 50 0 HCAAMN CCOC(=O)C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)C(=O)OCC ZINC000002712575 557742299 /nfs/dbraw/zinc/74/22/99/557742299.db2.gz UJKBETMOQHLGFJ-UHFFFAOYSA-N 0 1 410.408 0.784 50 0 HCAAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)CCC3=O)cc2)n1 ZINC000002784916 568808793 /nfs/dbraw/zinc/80/87/93/568808793.db2.gz ZCGCVGZIXVXKCG-UHFFFAOYSA-N 0 1 417.447 0.982 50 0 HCAAMN Cn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1N1CCCCS1(=O)=O ZINC000003842433 132269028 /nfs/dbraw/zinc/26/90/28/132269028.db2.gz VNIWZCGZPBJWBI-UHFFFAOYSA-N 0 1 410.427 0.485 50 0 in-vitro HCAAMN COCCCn1c(C)cn2c1nc1c2c(=O)n(CCN2CCCCC2)c(=O)n1C ZINC000004251100 569071185 /nfs/dbraw/zinc/07/11/85/569071185.db2.gz AINCCQHRKYNXII-UHFFFAOYSA-N 0 1 402.499 0.980 50 0 HCAAMN COc1ccccc1C(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O ZINC000004278206 560605411 /nfs/dbraw/zinc/60/54/11/560605411.db2.gz FUUJPGOLPHSXSN-UHFFFAOYSA-N 0 1 411.370 0.611 50 0 HCAAMN COCCn1c(C)c(C)n2c1nc1c2c(=O)n(CCN2CCCCC2)c(=O)n1C ZINC000004314370 568961488 /nfs/dbraw/zinc/96/14/88/568961488.db2.gz AZOQSHHQYYKXBH-UHFFFAOYSA-N 0 1 402.499 0.899 50 0 HCAAMN COCCn1c(N2CCN(Cc3ccc(C)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316548 568962349 /nfs/dbraw/zinc/96/23/49/568962349.db2.gz KZZBFDVFKWOWGE-UHFFFAOYSA-N 0 1 412.494 0.700 50 0 HCAAMN COCCn1c(N2CCN(CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316556 557540423 /nfs/dbraw/zinc/54/04/23/557540423.db2.gz BLUKDPKNENKORB-UHFFFAOYSA-N 0 1 412.494 0.434 50 0 HCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccc(OC)cc2)CC1 ZINC000004386277 558486929 /nfs/dbraw/zinc/48/69/29/558486929.db2.gz UXZKSFWSCKGXOS-UHFFFAOYSA-N 0 1 412.494 0.817 50 0 HCAAMN CCC[C@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@H](O)[C@@H]2O)N(C)C1 ZINC000004486513 569364602 /nfs/dbraw/zinc/36/46/02/569364602.db2.gz KDLRVYVGXIQJDK-YVLCLDHESA-N 0 1 424.991 0.390 50 0 HCAAMN O=C(NC[C@@H]1CCCO1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000004687655 558898444 /nfs/dbraw/zinc/89/84/44/558898444.db2.gz RQVCLAUOKFJRKN-ZDUSSCGKSA-N 0 1 421.475 0.458 50 0 HCAAMN O=C(NC[C@H]1CCCO1)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000004687659 558898463 /nfs/dbraw/zinc/89/84/63/558898463.db2.gz RQVCLAUOKFJRKN-CYBMUJFWSA-N 0 1 421.475 0.458 50 0 HCAAMN COCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000004687664 558898385 /nfs/dbraw/zinc/89/83/85/558898385.db2.gz ONJMYCOMITWGBC-UHFFFAOYSA-N 0 1 409.464 0.315 50 0 HCAAMN COCCn1c(N2CCN(Cc3cccc(C)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004942607 559214155 /nfs/dbraw/zinc/21/41/55/559214155.db2.gz HXQNZHLPFZOZGZ-UHFFFAOYSA-N 0 1 412.494 0.700 50 0 HCAAMN Nc1nc(SCC(=O)NC[C@@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccccc1 ZINC000005078266 559241956 /nfs/dbraw/zinc/24/19/56/559241956.db2.gz HOJBZKNKWFCSJM-LBPRGKRZSA-N 0 1 403.464 0.992 50 0 HCAAMN Nc1nc(SCC(=O)NC[C@H]2CCCO2)[nH]c(=O)c1NC(=O)c1ccccc1 ZINC000005078273 559242001 /nfs/dbraw/zinc/24/20/01/559242001.db2.gz HOJBZKNKWFCSJM-GFCCVEGCSA-N 0 1 403.464 0.992 50 0 HCAAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cc(F)ccc2NC1=O ZINC000005351065 560569034 /nfs/dbraw/zinc/56/90/34/560569034.db2.gz LSIHBDZYFRHXHK-FHCKRJPBSA-N 0 1 402.426 0.610 50 0 HCAAMN CCC1(CC)NC(=O)N(CC(=O)OCC(=O)NC(=O)c2ccccc2OC)C1=O ZINC000005449344 560588453 /nfs/dbraw/zinc/58/84/53/560588453.db2.gz HHDUUAVTYSEMRE-UHFFFAOYSA-N 0 1 405.407 0.605 50 0 HCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)c2ccccc2)CC1 ZINC000005896415 568828597 /nfs/dbraw/zinc/82/85/97/568828597.db2.gz QPTRHMFBJGKSND-INIZCTEOSA-N 0 1 412.494 0.309 50 0 HCAAMN CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)c2ccccc2)CC1 ZINC000005896425 568828613 /nfs/dbraw/zinc/82/86/13/568828613.db2.gz QPTRHMFBJGKSND-MRXNPFEDSA-N 0 1 412.494 0.309 50 0 HCAAMN CCc1ccc(-c2n[nH]c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)n2)cc1 ZINC000006648717 569081257 /nfs/dbraw/zinc/08/12/57/569081257.db2.gz WVWWGDFGIDDSIO-UHFFFAOYSA-N 0 1 400.464 0.989 50 0 HCAAMN CS(=O)(=O)N1CCN(C(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)CC1 ZINC000008745312 557804785 /nfs/dbraw/zinc/80/47/85/557804785.db2.gz IVDZHXQLSFZVDR-UHFFFAOYSA-N 0 1 408.524 0.441 50 0 HCAAMN O=C([O-])[C@H](CO)NC(=O)C[C@@H](CNC(=O)[C@@H]1CSC[NH2+]1)c1ccc(Cl)cc1 ZINC000008856538 571128055 /nfs/dbraw/zinc/12/80/55/571128055.db2.gz FHXBOYQVKBIYOB-UBHSHLNASA-N 0 1 415.899 0.154 50 0 biogenic HCAAMN COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@]3(c4cc(C)ccc4NC3=O)[C@H]2C1=O ZINC000008971925 571197244 /nfs/dbraw/zinc/19/72/44/571197244.db2.gz PMHUHHUBVGXDOS-CTRXZIQJSA-N 0 1 414.462 0.017 50 0 HCAAMN COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(c4cc(C)ccc4NC3=O)[C@H]2C1=O ZINC000008971927 571197167 /nfs/dbraw/zinc/19/71/67/571197167.db2.gz PMHUHHUBVGXDOS-OHKKWDFDSA-N 0 1 414.462 0.017 50 0 HCAAMN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1 ZINC000008990906 571207043 /nfs/dbraw/zinc/20/70/43/571207043.db2.gz JRHYJNQLLFFAER-RMKNXTFCSA-N 0 1 408.418 0.891 50 0 HCAAMN NS(=O)(=O)c1ccc(CCNC(=O)CNc2nc(Cl)nc3[nH]cnc32)cc1 ZINC000009052796 571216486 /nfs/dbraw/zinc/21/64/86/571216486.db2.gz XGDUSHHHJFZLCR-UHFFFAOYSA-N 0 1 409.859 0.425 50 0 HCAAMN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 ZINC000009059890 571217167 /nfs/dbraw/zinc/21/71/67/571217167.db2.gz ASWIZWPGAGTXBQ-UHFFFAOYSA-N 0 1 416.825 0.879 50 0 HCAAMN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000009130239 571227560 /nfs/dbraw/zinc/22/75/60/571227560.db2.gz YMBSZPJJKLVHNR-UHFFFAOYSA-N 0 1 419.506 0.385 50 0 HCAAMN CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2ncccn2)CC1 ZINC000009210103 571236853 /nfs/dbraw/zinc/23/68/53/571236853.db2.gz MJGHQSOXSBVXHX-UHFFFAOYSA-N 0 1 416.511 0.148 50 0 HCAAMN CCOC(=O)C1=C(COC(=O)c2ccccc2NS(C)(=O)=O)NC(=O)N[C@@H]1C ZINC000009467669 571261236 /nfs/dbraw/zinc/26/12/36/571261236.db2.gz XXULCUBBFYBAOV-SNVBAGLBSA-N 0 1 411.436 0.733 50 0 HCAAMN CCOC(=O)C1=C(COC(=O)c2ccccc2NS(C)(=O)=O)NC(=O)N[C@H]1C ZINC000009467671 571261316 /nfs/dbraw/zinc/26/13/16/571261316.db2.gz XXULCUBBFYBAOV-JTQLQIEISA-N 0 1 411.436 0.733 50 0 HCAAMN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc(N)cc(N)n1 ZINC000009491147 571262755 /nfs/dbraw/zinc/26/27/55/571262755.db2.gz QQNYULZPCVNBOG-UHFFFAOYSA-N 0 1 412.497 0.631 50 0 HCAAMN CCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCCOC)[nH]c2=O)cc1 ZINC000009518162 571265608 /nfs/dbraw/zinc/26/56/08/571265608.db2.gz MKGRYZRTSPQWQT-UHFFFAOYSA-N 0 1 421.479 0.858 50 0 HCAAMN COCCNC(=O)CSc1nc(NC(C)=O)c(NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000009518246 571265549 /nfs/dbraw/zinc/26/55/49/571265549.db2.gz SSPDJVYSNQPEJK-UHFFFAOYSA-N 0 1 419.463 0.835 50 0 HCAAMN Cn1c(SCc2nn[nH]n2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C ZINC000009546480 557845544 /nfs/dbraw/zinc/84/55/44/557845544.db2.gz UTRGPDWRCUVPAH-UHFFFAOYSA-N 0 1 418.870 0.941 50 0 HCAAMN CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NCCN1C(=O)CSC1=O ZINC000009633822 571275028 /nfs/dbraw/zinc/27/50/28/571275028.db2.gz FKVGURRHJICNNV-UHFFFAOYSA-N 0 1 415.449 0.027 50 0 HCAAMN CCN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000009633903 571275041 /nfs/dbraw/zinc/27/50/41/571275041.db2.gz WGHODQVBXORWCF-GFCCVEGCSA-N 0 1 418.493 0.251 50 0 HCAAMN CCN(C(=O)COC(=O)c1ccccc1NS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 ZINC000009633904 571274978 /nfs/dbraw/zinc/27/49/78/571274978.db2.gz WGHODQVBXORWCF-LBPRGKRZSA-N 0 1 418.493 0.251 50 0 HCAAMN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2[nH]nnc2c1 ZINC000009865520 571288957 /nfs/dbraw/zinc/28/89/57/571288957.db2.gz FZTOCRALEHJOJU-UHFFFAOYSA-N 0 1 401.448 0.909 50 0 HCAAMN O=C(CN1CCC(C(=O)N2CCOCC2)CC1)N1CCN(c2ccccc2)CC1 ZINC000010054157 132244459 /nfs/dbraw/zinc/24/44/59/132244459.db2.gz HXDFSCQARWGEEQ-UHFFFAOYSA-N 0 1 400.523 0.906 50 0 HCAAMN CC1=NN(CCN2CCc3ccccc3C2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000010108816 557855003 /nfs/dbraw/zinc/85/50/03/557855003.db2.gz CIILCYGTYWSGAV-UHFFFAOYSA-N 0 1 407.478 0.688 50 0 HCAAMN Cc1n[nH]c(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1 ZINC000011709804 559243802 /nfs/dbraw/zinc/24/38/02/559243802.db2.gz QXYKLWPFLIQKIX-UHFFFAOYSA-N 0 1 400.486 0.343 50 0 HCAAMN Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)[nH]1 ZINC000011709804 559243801 /nfs/dbraw/zinc/24/38/01/559243801.db2.gz QXYKLWPFLIQKIX-UHFFFAOYSA-N 0 1 400.486 0.343 50 0 HCAAMN CC(=O)CCC(=O)N1CCc2nnc([C@@H](CC(C)C)NC(=O)CN(C)C)n2CC1 ZINC000011868026 1080794183 /nfs/dbraw/zinc/79/41/83/1080794183.db2.gz QQDGKAJSPXMXTI-MRXNPFEDSA-N 0 1 406.531 0.797 50 0 HCAAMN CC(=O)CCC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CN(C)C)n2CC1 ZINC000011868029 1080794061 /nfs/dbraw/zinc/79/40/61/1080794061.db2.gz QQDGKAJSPXMXTI-INIZCTEOSA-N 0 1 406.531 0.797 50 0 HCAAMN Cn1cccc1[C@@H](CNC(=O)C(=O)NCCN1CCOCC1)N1CCCCCC1 ZINC000011898743 559265437 /nfs/dbraw/zinc/26/54/37/559265437.db2.gz OVPQDMYMOBHASY-LJQANCHMSA-N 0 1 405.543 0.507 50 0 HCAAMN Cn1cccc1[C@H](CNC(=O)C(=O)NCCN1CCOCC1)N1CCCCCC1 ZINC000011898744 559265481 /nfs/dbraw/zinc/26/54/81/559265481.db2.gz OVPQDMYMOBHASY-IBGZPJMESA-N 0 1 405.543 0.507 50 0 HCAAMN CCS(=O)(=O)c1ncc(CN(C)CCCCN2CCOCC2)n1CCOC ZINC000011936378 1080882069 /nfs/dbraw/zinc/88/20/69/1080882069.db2.gz ZYEPINGLAKLSRX-UHFFFAOYSA-N 0 1 402.561 0.867 50 0 HCAAMN 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/nfs/dbraw/zinc/39/15/99/558391599.db2.gz SVMYGJAORAPPHT-UHFFFAOYSA-N 0 1 408.378 0.186 50 0 HCAAMN O=C(CN1C(=O)c2ccccc2C1=O)C1=C2C(=O)N(Cc3ccccc3)C(=O)C2NN1 ZINC000012436961 558409266 /nfs/dbraw/zinc/40/92/66/558409266.db2.gz LZCRMOTXWBPOGR-AEFFLSMTSA-N 0 1 416.393 0.365 50 0 HCAAMN O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1n[nH]c2ccccc21 ZINC000012444864 132360612 /nfs/dbraw/zinc/36/06/12/132360612.db2.gz PLQHNPMOHRPDIY-UHFFFAOYSA-N 0 1 414.491 0.840 50 0 HCAAMN CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)c1 ZINC000012584447 568865842 /nfs/dbraw/zinc/86/58/42/568865842.db2.gz JSDCBKATLRLKLA-UHFFFAOYSA-N 0 1 419.506 0.385 50 0 HCAAMN Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000012589955 132364633 /nfs/dbraw/zinc/36/46/33/132364633.db2.gz VYMZYQHKKXDKTD-UHFFFAOYSA-N 0 1 422.489 0.945 50 0 HCAAMN CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1 ZINC000012764605 568947666 /nfs/dbraw/zinc/94/76/66/568947666.db2.gz RUMKWNNWINWGDV-UHFFFAOYSA-N 0 1 419.506 0.433 50 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568606335 /nfs/dbraw/zinc/60/63/35/568606335.db2.gz KYZTUOFIICYQNJ-AWEZNQCLSA-N 0 1 400.483 0.729 50 0 HCAAMN CCc1nn([C@H](C)C(=O)NCCN2CCN(C)CC2)c(=O)c2cc3occc3n21 ZINC000020416761 568606351 /nfs/dbraw/zinc/60/63/51/568606351.db2.gz KYZTUOFIICYQNJ-CQSZACIVSA-N 0 1 400.483 0.729 50 0 HCAAMN CN(Cc1n[nH]c2c1CCCC2)C(=O)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 ZINC000020500385 560882889 /nfs/dbraw/zinc/88/28/89/560882889.db2.gz ZOFSKAQESOJIOD-MRXNPFEDSA-N 0 1 403.527 0.818 50 0 HCAAMN CN(Cc1n[nH]c2c1CCCC2)C(=O)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 ZINC000020500388 558778084 /nfs/dbraw/zinc/77/80/84/558778084.db2.gz ZOFSKAQESOJIOD-INIZCTEOSA-N 0 1 403.527 0.818 50 0 HCAAMN CC1CCN(c2ccc3nnc(CCC(=O)NCCN4CCN(C)CC4)n3n2)CC1 ZINC000020530494 568626911 /nfs/dbraw/zinc/62/69/11/568626911.db2.gz QSWVUJWWQDKZMB-UHFFFAOYSA-N 0 1 414.558 0.657 50 0 HCAAMN CCOC(=O)CN(C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000020539698 520746325 /nfs/dbraw/zinc/74/63/25/520746325.db2.gz KPCLHYRULFFBQW-SFHVURJKSA-N 0 1 409.527 0.677 50 0 HCAAMN CCOC(=O)CN(C)Cc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000020539700 520745424 /nfs/dbraw/zinc/74/54/24/520745424.db2.gz KPCLHYRULFFBQW-GOSISDBHSA-N 0 1 409.527 0.677 50 0 HCAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2cc(F)ccc2NC1=O ZINC000020548472 520561465 /nfs/dbraw/zinc/56/14/65/520561465.db2.gz MLSCSGIKTCSREV-BCEDRHLLSA-N 0 1 402.426 0.612 50 0 HCAAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cc(F)ccc2NC1=O ZINC000020548474 520563027 /nfs/dbraw/zinc/56/30/27/520563027.db2.gz MLSCSGIKTCSREV-NCLAMWEWSA-N 0 1 402.426 0.612 50 0 HCAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]21c2cc(C)ccc2NC1=O ZINC000020565825 523292888 /nfs/dbraw/zinc/29/28/88/523292888.db2.gz PMHUHHUBVGXDOS-RACNMONISA-N 0 1 414.462 0.017 50 0 HCAAMN COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)N[C@]21c2cc(C)ccc2NC1=O ZINC000020565827 523292377 /nfs/dbraw/zinc/29/23/77/523292377.db2.gz PMHUHHUBVGXDOS-YHXHNGJMSA-N 0 1 414.462 0.017 50 0 HCAAMN 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/nfs/dbraw/zinc/40/00/83/558400083.db2.gz TWFWAYGSSQVYHE-QGZVFWFLSA-N 0 1 405.474 0.119 50 0 HCAAMN CCCCn1c(=O)c2c(nc3n2cc(C)n3CCCN2CCOCC2)n(C)c1=O ZINC000020683376 568639919 /nfs/dbraw/zinc/63/99/19/568639919.db2.gz QOVWZRCNPPQUFQ-UHFFFAOYSA-N 0 1 402.499 0.980 50 0 HCAAMN CCS(=O)(=O)N1CCC(C(=O)NCCN2CCN(Cc3ccccc3)CC2)CC1 ZINC000020688077 568640359 /nfs/dbraw/zinc/64/03/59/568640359.db2.gz BVWAHIPIONORRE-UHFFFAOYSA-N 0 1 422.595 0.982 50 0 HCAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccncc1)C(=O)OC ZINC000020762890 568642716 /nfs/dbraw/zinc/64/27/16/568642716.db2.gz NINCKXLQJHCPCQ-YOEHRIQHSA-N 0 1 401.423 0.957 50 0 biogenic HCAAMN COC(=O)CC[C@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccncc1)C(=O)OC ZINC000020762895 568642616 /nfs/dbraw/zinc/64/26/16/568642616.db2.gz NINCKXLQJHCPCQ-WMLDXEAASA-N 0 1 401.423 0.957 50 0 biogenic HCAAMN O=C(NCCc1nnc2n1CCN(Cc1ccc3c(c1)OCO3)CC2)[C@@H]1CCCO1 ZINC000020909575 558421813 /nfs/dbraw/zinc/42/18/13/558421813.db2.gz JKYAQGPEELANDI-KRWDZBQOSA-N 0 1 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