smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)C4CCC4)C3)[n-]c(=O)c2C1 ZINC000019572749 210267211 /nfs/dbraw/zinc/26/72/11/210267211.db2.gz VWIYZGCUMKTJFX-GFCCVEGCSA-N -1 3 380.470 0.204 40 0 GCABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(C)CC1 ZINC000408620875 231082788 /nfs/dbraw/zinc/08/27/88/231082788.db2.gz KCAUMQPSZPWYSF-NSHDSACASA-N -1 3 375.878 0.789 40 0 GCABHM O=c1cc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)nc(N2CCCC2)[n-]1 ZINC000019346342 210244428 /nfs/dbraw/zinc/24/44/28/210244428.db2.gz RBVGGHAXNKQNQK-UHFFFAOYSA-N -1 3 392.437 0.620 40 0 GCABHM COc1cccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)c1 ZINC000038828120 205038304 /nfs/dbraw/zinc/03/83/04/205038304.db2.gz JTDYRMKSJMIODX-ZDUSSCGKSA-N -1 3 399.407 0.680 40 0 GCABHM COc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000038828129 205038539 /nfs/dbraw/zinc/03/85/39/205038539.db2.gz JLPDNDVHOCXYGV-LLVKDONJSA-N -1 3 399.407 0.680 40 0 GCABHM COc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000038828130 205038569 /nfs/dbraw/zinc/03/85/69/205038569.db2.gz JLPDNDVHOCXYGV-NSHDSACASA-N -1 3 399.407 0.680 40 0 GCABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)CSCc1ccccc1 ZINC000001756811 570267747 /nfs/dbraw/zinc/26/77/47/570267747.db2.gz PVVOXOJGFNXJJC-HSBSLETESA-N -1 3 375.450 0.795 40 0 GCABHM CC(=O)N1C[C@H](N[C@H](Cc2c[nH]cn2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022447 570275631 /nfs/dbraw/zinc/27/56/31/570275631.db2.gz JWWXOYVUAOFRDC-SJORKVTESA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)N1C[C@H](N[C@H](Cc2cnc[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022447 570275632 /nfs/dbraw/zinc/27/56/32/570275632.db2.gz JWWXOYVUAOFRDC-SJORKVTESA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[n-]c2=S)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000102987254 570293701 /nfs/dbraw/zinc/29/37/01/570293701.db2.gz YKDNCFTUUKOENT-ASEORRQLSA-N -1 3 386.382 0.642 40 0 GCABHM CC(=O)c1c(C)cc2cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2c1[O-] ZINC000005085267 570428587 /nfs/dbraw/zinc/42/85/87/570428587.db2.gz FZUPKYUANHOYBD-QTDHTUKWSA-N -1 3 378.377 0.235 40 0 GCABHM CC(=O)c1c(C)cc2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1[O-] ZINC000005085272 570428621 /nfs/dbraw/zinc/42/86/21/570428621.db2.gz FZUPKYUANHOYBD-KSOYODCDSA-N -1 3 378.377 0.235 40 0 GCABHM Cc1nc([C@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)[n-]c(=O)c1C ZINC000019555444 571003083 /nfs/dbraw/zinc/00/30/83/571003083.db2.gz BMWQZZKQMZOCLD-CQSZACIVSA-N -1 3 382.486 0.722 40 0 GCABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CC3)[n-]c2=O)C1 ZINC000019572829 571010585 /nfs/dbraw/zinc/01/05/85/571010585.db2.gz QHMGXTFACZKLGC-AWEZNQCLSA-N -1 3 380.470 0.551 40 0 GCABHM CCc1c(C)nc([C@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)[n-]c1=O ZINC000019521565 210254042 /nfs/dbraw/zinc/25/40/42/210254042.db2.gz ZVZLVIPSJSGYCX-OAHLLOKOSA-N -1 3 396.513 0.976 40 0 GCABHM O=C([C@@H]1CCCO1)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019014483 210222426 /nfs/dbraw/zinc/22/24/26/210222426.db2.gz FZYOPWFPPFIVCC-BBRMVZONSA-N -1 3 386.452 0.972 40 0 GCABHM NS(=O)(=O)c1ccc(NC(=O)C[C@@H](NCc2ccccc2)C(=O)[O-])cc1 ZINC000005258044 212064664 /nfs/dbraw/zinc/06/46/64/212064664.db2.gz KPGBQWSHVNAQQD-OAHLLOKOSA-N -1 3 377.422 0.906 40 0 GCABHM CN(CC1(O)CCN(c2ccnc3ccncc32)CC1)C(=O)[C@@H](N)CC(=O)[O-] ZINC000257214219 212006045 /nfs/dbraw/zinc/00/60/45/212006045.db2.gz CLCVPJMLORGZHA-AWEZNQCLSA-N -1 3 387.440 0.222 40 0 GCABHM CCCCOC(=S)[N-][C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000227027995 206100532 /nfs/dbraw/zinc/10/05/32/206100532.db2.gz JAMUNSUIXBIERM-ZQDZILKHSA-N -1 3 391.442 0.829 40 0 GCABHM CS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)C4CCC4)C3)[n-]c(=O)c2C1 ZINC000019572752 210268884 /nfs/dbraw/zinc/26/88/84/210268884.db2.gz VWIYZGCUMKTJFX-LBPRGKRZSA-N -1 3 380.470 0.204 40 0 GCABHM O=c1[n-]cnc2c1nc(SCc1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008670108 221048701 /nfs/dbraw/zinc/04/87/01/221048701.db2.gz CNMCFXDTJZNDME-MZXFEWSRSA-N -1 3 390.421 0.023 40 0 GCABHM CC1CCN(CC(=O)N2CCc3c(nc(N4CCOCC4)[n-]c3=O)C2)CC1 ZINC000072346911 136168871 /nfs/dbraw/zinc/16/88/71/136168871.db2.gz SAOTVBNRHBZADC-UHFFFAOYSA-N -1 3 375.473 0.223 40 0 GCABHM O=c1[n-]c(N2CCCC2)nc2c1CCN(Cc1ccnc(N3CCOCC3)n1)C2 ZINC000072348192 136169074 /nfs/dbraw/zinc/16/90/74/136169074.db2.gz CEBRUOIOHCTGRH-UHFFFAOYSA-N -1 3 397.483 0.555 40 0 GCABHM CN(C)c1cccc2c1cccc2S(=O)(=O)n1cnc2c1[nH]c(=O)[n-]c2=O ZINC000005611281 517916545 /nfs/dbraw/zinc/91/65/45/517916545.db2.gz WTDCSQNCPOGRFJ-UHFFFAOYSA-N -1 3 385.405 0.869 40 0 GCABHM O=S(=O)(c1cccc(F)c1)N1C[C@H]2[N-]S(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514290290 560029623 /nfs/dbraw/zinc/02/96/23/560029623.db2.gz XDSYDFYYNMBCTH-OLZOCXBDSA-N -1 3 399.425 0.333 40 0 biogenic,in-vitro GCABHM N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 ZINC000585285363 570254789 /nfs/dbraw/zinc/25/47/89/570254789.db2.gz OSJWHNIRZLTCPV-NVALYEJGSA-N -1 3 389.452 0.409 40 0 GCABHM CC(=O)N1C[C@@H](N[C@H](Cc2c[nH]cn2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631794 570272251 /nfs/dbraw/zinc/27/22/51/570272251.db2.gz JWWXOYVUAOFRDC-IAGOWNOFSA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)N1C[C@@H](N[C@H](Cc2cnc[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631794 570272252 /nfs/dbraw/zinc/27/22/52/570272252.db2.gz JWWXOYVUAOFRDC-IAGOWNOFSA-N -1 3 384.440 0.696 40 0 GCABHM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(N2CCC(C(N)=O)CC2)n1 ZINC000040389112 570599915 /nfs/dbraw/zinc/59/99/15/570599915.db2.gz PRZOZALCEFQBND-UHFFFAOYSA-N -1 3 399.455 0.074 40 0 GCABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)CSCc1ccccc1 ZINC000017042490 570937889 /nfs/dbraw/zinc/93/78/89/570937889.db2.gz PVVOXOJGFNXJJC-WBTMPAOCSA-N -1 3 375.450 0.795 40 0 GCABHM O=C(NCc1cc(=O)[n-]c(N2CCOCC2)n1)[C@H]1CC(=O)Nc2ccccc21 ZINC000019374888 570981749 /nfs/dbraw/zinc/98/17/49/570981749.db2.gz NHRDLBIWTUZREB-AWEZNQCLSA-N -1 3 383.408 0.349 40 0 GCABHM O=C([C@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402454 570982943 /nfs/dbraw/zinc/98/29/43/570982943.db2.gz XKZYIVYZQNBVPK-SWLSCSKDSA-N -1 3 388.449 0.930 40 0 GCABHM O=C(NCc1cc(=O)[n-]c(N2CCCC2)n1)[C@H]1CSC(c2ccncc2)=N1 ZINC000019405032 570983328 /nfs/dbraw/zinc/98/33/28/570983328.db2.gz QIGKJXVGXZLMHA-CQSZACIVSA-N -1 3 384.465 0.944 40 0 GCABHM CCCC(=O)N1CCC[C@H](c2nc3c(c(=O)[n-]2)CN(S(C)(=O)=O)CC3)C1 ZINC000019501321 570992845 /nfs/dbraw/zinc/99/28/45/570992845.db2.gz KLMPEXOTCITNPH-LBPRGKRZSA-N -1 3 382.486 0.594 40 0 GCABHM Cc1nc(N2CCC(NC(=O)CCN3C(=O)CSC3=O)CC2)[n-]c(=O)c1C ZINC000019555191 571002854 /nfs/dbraw/zinc/00/28/54/571002854.db2.gz QSZVVDCFOMYGQA-UHFFFAOYSA-N -1 3 393.469 0.557 40 0 GCABHM COc1nn(Cc2cc(=O)[n-]c(N(C)CCN(C)C)n2)c(=O)c2ccccc21 ZINC000019717539 571040038 /nfs/dbraw/zinc/04/00/38/571040038.db2.gz MBAVWLOVUUYTJG-UHFFFAOYSA-N -1 3 384.440 0.947 40 0 GCABHM CC[C@H](C)C(=O)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)C1 ZINC000019499775 210254257 /nfs/dbraw/zinc/25/42/57/210254257.db2.gz BGCRWMUPQJQBLW-NWDGAFQWSA-N -1 3 382.486 0.450 40 0 GCABHM CCC(=O)N1CCC[C@H](c2nc3c(c(=O)[n-]2)CN(S(=O)(=O)N(C)C)CC3)C1 ZINC000019498762 210251774 /nfs/dbraw/zinc/25/17/74/210251774.db2.gz GFMDEDHFAWHYQU-LBPRGKRZSA-N -1 3 397.501 0.050 40 0 GCABHM NCCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000575425701 530689522 /nfs/dbraw/zinc/68/95/22/530689522.db2.gz HJTXKCYZCCECAW-SNVBAGLBSA-N -1 3 396.874 0.175 40 0 GCABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000020674152 210355781 /nfs/dbraw/zinc/35/57/81/210355781.db2.gz NRLWOXKVGZEQKF-ZDUSSCGKSA-N -1 3 383.408 0.979 40 0 GCABHM [O-]c1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003881960 560123457 /nfs/dbraw/zinc/12/34/57/560123457.db2.gz HSTZMXCBWJGKHG-ZMSCKBSRSA-N -1 3 390.388 0.447 40 0 biogenic,in-vitro GCABHM Cc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000019961066 570233829 /nfs/dbraw/zinc/23/38/29/570233829.db2.gz JOLHJFDVBAHKHJ-LBPRGKRZSA-N -1 3 383.408 0.979 40 0 GCABHM COc1ccc(OC)c(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCCC3)c2=O)c1 ZINC000222673987 570420138 /nfs/dbraw/zinc/42/01/38/570420138.db2.gz OOHQUAANTJVNHF-UHFFFAOYSA-N -1 3 375.381 0.837 40 0 GCABHM Cn1nnnc1SCc1cc(=O)[n-]c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000013639793 570863233 /nfs/dbraw/zinc/86/32/33/570863233.db2.gz AZAQVVDUQPBTLQ-UHFFFAOYSA-N -1 3 398.496 0.908 40 0 GCABHM O=C(C1CC1)N1CCc2c(=O)[n-]c([C@H]3CCN(C(=O)[C@H]4CCCO4)C3)nc2C1 ZINC000019014487 570954160 /nfs/dbraw/zinc/95/41/60/570954160.db2.gz FZYOPWFPPFIVCC-XJKSGUPXSA-N -1 3 386.452 0.972 40 0 GCABHM O=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402448 570982915 /nfs/dbraw/zinc/98/29/15/570982915.db2.gz XKZYIVYZQNBVPK-IUODEOHRSA-N -1 3 388.449 0.930 40 0 GCABHM O=c1[nH]cc(S(=O)(=O)[N-]c2ccc(I)cc2)c(=O)[nH]1 ZINC000032553901 530167695 /nfs/dbraw/zinc/16/76/95/530167695.db2.gz GNJNUGOJZBSNIG-UHFFFAOYSA-N -1 3 393.162 0.469 40 0 GCABHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCCSc2nc[nH]n2)cc1 ZINC000223019594 530503256 /nfs/dbraw/zinc/50/32/56/530503256.db2.gz NDKABPCFOQDTQP-UHFFFAOYSA-N -1 3 377.473 0.247 40 0 GCABHM O=C([O-])CN1CCC(NS(=O)(=O)c2ccc3c(c2)OC(F)(F)O3)CC1 ZINC000573854533 530584092 /nfs/dbraw/zinc/58/40/92/530584092.db2.gz SVKLMMKJPWAZTN-UHFFFAOYSA-N -1 3 378.353 0.835 40 0 GCABHM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575426637 530690163 /nfs/dbraw/zinc/69/01/63/530690163.db2.gz XHEQXNLDBJRZRV-HNNXBMFYSA-N -1 3 390.483 0.220 40 0 GCABHM O=C([N-]c1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1)OCc1ccccc1 ZINC000077285229 212059039 /nfs/dbraw/zinc/05/90/39/212059039.db2.gz KFZMOOGZFANFGH-KWCYVHTRSA-N -1 3 397.334 0.878 40 0 in-vitro GCABHM Cc1ccccc1OCCNC(=O)[C@H]1CN(C(=O)c2cnc[n-]c2=O)CCN1C ZINC000257228877 212007298 /nfs/dbraw/zinc/00/72/98/212007298.db2.gz FVRBWTLAUGMMFO-MRXNPFEDSA-N -1 3 399.451 0.442 40 0 GCABHM Cc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2cnc[n-]c2=O)CCN1C ZINC000257228876 206163084 /nfs/dbraw/zinc/16/30/84/206163084.db2.gz FVRBWTLAUGMMFO-INIZCTEOSA-N -1 3 399.451 0.442 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H]1[C@H]3C=C[C@]4(CN(C(C)C)C(=O)[C@H]14)O3)C2 ZINC000072346563 211095305 /nfs/dbraw/zinc/09/53/05/211095305.db2.gz PLXGPRDBKYTBFE-IHSNIMORSA-N -1 3 384.436 0.153 40 0 GCABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CCC3)[n-]c2=O)C1 ZINC000019572835 210268729 /nfs/dbraw/zinc/26/87/29/210268729.db2.gz PALSTCBJXLUSOM-HNNXBMFYSA-N -1 3 394.497 0.941 40 0 GCABHM CC(C)[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000005274106 570432958 /nfs/dbraw/zinc/43/29/58/570432958.db2.gz ZNGPROMGGGFOAA-OAGGEKHMSA-N -1 3 379.457 0.628 40 0 GCABHM Cc1cc(C)n(CCC(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c(=O)n1 ZINC000012406458 570654057 /nfs/dbraw/zinc/65/40/57/570654057.db2.gz SMBOXSPFULIGEH-AWEZNQCLSA-N -1 3 386.456 0.828 40 0 GCABHM CCS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CC3)[n-]c2=O)C1 ZINC000019520438 570993983 /nfs/dbraw/zinc/99/39/83/570993983.db2.gz OFDFHTSAPUSPNQ-OAHLLOKOSA-N -1 3 394.497 0.941 40 0 GCABHM COCCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2 ZINC000019593170 571019761 /nfs/dbraw/zinc/01/97/61/571019761.db2.gz BFFFLBGCJCNNMB-CQSZACIVSA-N -1 3 398.485 0.178 40 0 GCABHM CCS(=O)(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)C3CC3)[n-]c2=O)C1 ZINC000019520437 210254613 /nfs/dbraw/zinc/25/46/13/210254613.db2.gz OFDFHTSAPUSPNQ-HNNXBMFYSA-N -1 3 394.497 0.941 40 0 GCABHM CC(=O)OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1OC(C)=O ZINC000004974690 204098532 /nfs/dbraw/zinc/09/85/32/204098532.db2.gz UNTYIYCXVYMWKI-OUAUKWLOSA-N -1 3 380.275 0.338 40 0 GCABHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCN(Cc3ccccc3Cl)CC2)c[nH]1 ZINC000019716003 210287861 /nfs/dbraw/zinc/28/78/61/210287861.db2.gz HDDFVVYMFROLAR-UHFFFAOYSA-N -1 3 384.845 0.223 40 0 GCABHM [O-]c1cc(/C=C/c2ccc(O)cc2)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000003881961 560123481 /nfs/dbraw/zinc/12/34/81/560123481.db2.gz HSTZMXCBWJGKHG-HPYOEDFTSA-N -1 3 390.388 0.447 40 0 biogenic,in-vitro GCABHM CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004899772 570416298 /nfs/dbraw/zinc/41/62/98/570416298.db2.gz CSFVADKICPDRRF-KKUMJFAQSA-N -1 3 381.477 0.426 40 0 GCABHM CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004899772 570416301 /nfs/dbraw/zinc/41/63/01/570416301.db2.gz CSFVADKICPDRRF-KKUMJFAQSA-N -1 3 381.477 0.426 40 0 GCABHM COc1ccc(CCn2c(=O)[nH]c(C(=O)[O-])c(CN(C)C)c2=O)cc1OC ZINC000222655750 570419035 /nfs/dbraw/zinc/41/90/35/570419035.db2.gz KRZVAQLUGDZBSL-UHFFFAOYSA-N -1 3 377.397 0.556 40 0 GCABHM CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@@H]1OC(C)=O ZINC000004974691 570420700 /nfs/dbraw/zinc/42/07/00/570420700.db2.gz UNTYIYCXVYMWKI-HBNTYKKESA-N -1 3 380.275 0.338 40 0 GCABHM O=C([C@@H]1CCS(=O)(=O)C1)N1CC[C@@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000019340291 570977067 /nfs/dbraw/zinc/97/70/67/570977067.db2.gz VPDCRULVHQKJAZ-ZIAGYGMSSA-N -1 3 388.449 0.583 40 0 GCABHM CCc1c(C)nc([C@@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)[n-]c1=O ZINC000019521564 210254930 /nfs/dbraw/zinc/25/49/30/210254930.db2.gz ZVZLVIPSJSGYCX-HNNXBMFYSA-N -1 3 396.513 0.976 40 0 GCABHM C[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019496994 210253714 /nfs/dbraw/zinc/25/37/14/210253714.db2.gz KRVHYVRLFMFMQY-STQMWFEESA-N -1 3 382.486 0.618 40 0 GCABHM O=S(=O)(c1ccccc1)N1C[C@H]2[N-]S(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514289423 530270920 /nfs/dbraw/zinc/27/09/20/530270920.db2.gz KMZXFYZCTOGIAZ-OLZOCXBDSA-N -1 3 381.435 0.194 40 0 biogenic,in-vitro GCABHM N[C@@H](CCC(=O)[O-])C(=O)NCC1(O)CCN(c2ccnc3ccncc32)CC1 ZINC000257330150 212025410 /nfs/dbraw/zinc/02/54/10/212025410.db2.gz XNCCMMLFXPMLGN-AWEZNQCLSA-N -1 3 387.440 0.269 40 0 GCABHM CC(=O)OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@H]1OC(C)=O ZINC000004974689 204098683 /nfs/dbraw/zinc/09/86/83/204098683.db2.gz UNTYIYCXVYMWKI-GMTAPVOTSA-N -1 3 380.275 0.338 40 0 GCABHM Cc1nc(C)c(CC(=O)N2CCC([C@@H]3NC(=O)N[C@H]4OCC[C@H]43)CC2)c(=O)[n-]1 ZINC000257207214 212003456 /nfs/dbraw/zinc/00/34/56/212003456.db2.gz BGVATHRBBOILCI-OWQGQXMQSA-N -1 3 389.456 0.624 40 0 GCABHM Cc1nc(C)c(CC(=O)N2CCC[C@@](O)(CN3CCOCC3)CC2)c(=O)[n-]1 ZINC000257211294 212003124 /nfs/dbraw/zinc/00/31/24/212003124.db2.gz BYJNDYDAPTVWJD-IBGZPJMESA-N -1 3 378.473 0.417 40 0 GCABHM CC(=O)c1c(C)cc2cccc([O-])c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000031155594 206084323 /nfs/dbraw/zinc/08/43/23/206084323.db2.gz DNABNTQMDXKPON-ZIIYPAMZSA-N -1 3 378.377 0.235 40 0 biogenic,in-vitro GCABHM C[C@@H](c1cc(=O)[n-]c(NCCN2CCOCC2)n1)n1ncc2ccccc2c1=O ZINC000019717937 210289327 /nfs/dbraw/zinc/28/93/27/210289327.db2.gz XBOMODJTGNSHIN-AWEZNQCLSA-N -1 3 396.451 0.833 40 0 GCABHM CCN(CC)Cc1ccccc1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000019715959 210287463 /nfs/dbraw/zinc/28/74/63/210287463.db2.gz ZOIRIHOJUPZQRK-UHFFFAOYSA-N -1 3 380.470 0.727 40 0 GCABHM CN(C)c1ncc(CN2CCc3nc(-c4cnccn4)[n-]c(=O)c3CC2)cn1 ZINC000019585556 210271233 /nfs/dbraw/zinc/27/12/33/210271233.db2.gz ZAPNGZLQQHXLNK-UHFFFAOYSA-N -1 3 378.440 0.684 40 0 GCABHM N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 ZINC000585285360 570254579 /nfs/dbraw/zinc/25/45/79/570254579.db2.gz OSJWHNIRZLTCPV-MQJTVSLUSA-N -1 3 389.452 0.409 40 0 GCABHM CCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)N(C)C)C2 ZINC000019498785 570991800 /nfs/dbraw/zinc/99/18/00/570991800.db2.gz KRVOOYDQMNMLMY-CYBMUJFWSA-N -1 3 383.474 0.008 40 0 GCABHM CCCC(=O)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CN(S(=O)(=O)CC)CC3)C1 ZINC000019501126 570992659 /nfs/dbraw/zinc/99/26/59/570992659.db2.gz ODERPRAWBSGBJP-GFCCVEGCSA-N -1 3 382.486 0.594 40 0 GCABHM O=C([C@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402451 210249217 /nfs/dbraw/zinc/24/92/17/210249217.db2.gz XKZYIVYZQNBVPK-WFASDCNBSA-N -1 3 388.449 0.930 40 0 GCABHM O=C(NCc1cc(=O)[n-]c(N2CCOCC2)n1)[C@@H]1CC(=O)Nc2ccccc21 ZINC000019374887 210246263 /nfs/dbraw/zinc/24/62/63/210246263.db2.gz NHRDLBIWTUZREB-CQSZACIVSA-N -1 3 383.408 0.349 40 0 GCABHM O=C([C@H]1CCS(=O)(=O)C1)N1CC[C@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000019340304 210242066 /nfs/dbraw/zinc/24/20/66/210242066.db2.gz VPDCRULVHQKJAZ-KBPBESRZSA-N -1 3 388.449 0.583 40 0 GCABHM Cc1nc(SCCNS(=O)(=O)c2ccc([N-]S(C)(=O)=O)cc2)n[nH]1 ZINC000223019685 530503109 /nfs/dbraw/zinc/50/31/09/530503109.db2.gz GTPREPMSOHVKGX-UHFFFAOYSA-N -1 3 391.500 0.555 40 0 GCABHM CC(=O)N1C[C@H](N[C@@H](Cc2c[nH]cn2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022446 204162031 /nfs/dbraw/zinc/16/20/31/204162031.db2.gz JWWXOYVUAOFRDC-IRXDYDNUSA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)N1C[C@H](N[C@@H](Cc2cnc[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000006022446 204162035 /nfs/dbraw/zinc/16/20/35/204162035.db2.gz JWWXOYVUAOFRDC-IRXDYDNUSA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)c1cc(=O)[n-]c(=O)[nH]1)C2)[C@H]3O ZINC000257331917 206179922 /nfs/dbraw/zinc/17/99/22/206179922.db2.gz XUVVVYNQQDQJMO-UGUIXCICSA-N -1 3 376.413 0.110 40 0 GCABHM O=c1[n-]c(=O)c(CN2CCOC[C@]3(CC[C@H](CNc4ncccn4)O3)C2)c[nH]1 ZINC000306129431 206198964 /nfs/dbraw/zinc/19/89/64/206198964.db2.gz ICYRSOFZVQTYCS-KDOFPFPSSA-N -1 3 388.428 0.540 40 0 GCABHM N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 ZINC000585285373 570254971 /nfs/dbraw/zinc/25/49/71/570254971.db2.gz OUPMGVCEVMOLAZ-QMYADUOMSA-N -1 3 375.425 0.019 40 0 GCABHM Cc1cccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)c1 ZINC000020800146 570281429 /nfs/dbraw/zinc/28/14/29/570281429.db2.gz QTEADDJOEWOOJO-CYBMUJFWSA-N -1 3 383.408 0.979 40 0 GCABHM COc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(CN3CCCC3)c2=O)c(OC)c1 ZINC000222673525 570419872 /nfs/dbraw/zinc/41/98/72/570419872.db2.gz AASNDDZIKRCSER-UHFFFAOYSA-N -1 3 375.381 0.837 40 0 GCABHM COCCN1C[C@@H](C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)CC1=O ZINC000012367358 570647156 /nfs/dbraw/zinc/64/71/56/570647156.db2.gz XXCYVMFGKZMHGO-OLZOCXBDSA-N -1 3 377.445 0.059 40 0 GCABHM COCCN1C[C@H](C(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)CC1=O ZINC000012367363 570647315 /nfs/dbraw/zinc/64/73/15/570647315.db2.gz XXCYVMFGKZMHGO-CHWSQXEVSA-N -1 3 377.445 0.059 40 0 GCABHM CCOC(=O)c1ccc(S(=O)(=O)NCCCc2c(C)nc(N)[n-]c2=O)cc1 ZINC000017039757 210200785 /nfs/dbraw/zinc/20/07/85/210200785.db2.gz HEWCTVNARQXXDF-UHFFFAOYSA-N -1 3 394.453 0.748 40 0 GCABHM O=S(=O)([N-][C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O)c1cccs1 ZINC000514288737 530270951 /nfs/dbraw/zinc/27/09/51/530270951.db2.gz AYAFGYJZMPJMIB-GMXVVIOVSA-N -1 3 382.454 0.886 40 0 biogenic,in-vitro GCABHM CN(CC1(O)CCN(c2ccnc3cccnc32)CC1)C(=O)[C@@H](N)CC(=O)[O-] ZINC000257306102 206177129 /nfs/dbraw/zinc/17/71/29/206177129.db2.gz SSXMFLYQSSPZGU-ZDUSSCGKSA-N -1 3 387.440 0.222 40 0 GCABHM COCC(=O)N[C@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccc(F)cc1 ZINC000019592982 210274466 /nfs/dbraw/zinc/27/44/66/210274466.db2.gz CSPSOIXALFAOSW-MRXNPFEDSA-N -1 3 390.415 0.792 40 0 GCABHM Cc1c(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)c(=O)n(C)c(=O)n1C ZINC000012122392 221155042 /nfs/dbraw/zinc/15/50/42/221155042.db2.gz CWYUKEHQEOOZHR-UHFFFAOYSA-N -1 3 394.435 0.508 40 0 GCABHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)c[nH]1 ZINC000028284324 570453631 /nfs/dbraw/zinc/45/36/31/570453631.db2.gz LSAQGXHRJRXQFM-UHFFFAOYSA-N -1 3 376.394 0.773 40 0 GCABHM CN1CC2(CN(C(=O)c3cccc([O-])c3)C2)OC[C@H]1C(=O)N1CCCCO1 ZINC000575403908 570520070 /nfs/dbraw/zinc/52/00/70/570520070.db2.gz KUCRIDYTLTZMIV-INIZCTEOSA-N -1 3 375.425 0.471 40 0 GCABHM CC(C)=CCCC(=O)C(C1=Nc2nnc(N)n2C1=O)=c1[n-]c2nnc(N)n2c1=O ZINC000008655811 570536658 /nfs/dbraw/zinc/53/66/58/570536658.db2.gz MMLAYHHFMUWLML-UHFFFAOYSA-N -1 3 396.371 0.119 40 0 GCABHM COCCN1C[C@H](C(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)CC1=O ZINC000012367372 570647220 /nfs/dbraw/zinc/64/72/20/570647220.db2.gz XXCYVMFGKZMHGO-QWHCGFSZSA-N -1 3 377.445 0.059 40 0 GCABHM COc1ccc(S(=O)(=O)NCc2cc(=O)[n-]c(N3CCCC3)n2)cc1F ZINC000019559644 570927908 /nfs/dbraw/zinc/92/79/08/570927908.db2.gz CWAWDKAEKIEOEE-UHFFFAOYSA-N -1 3 382.417 0.996 40 0 GCABHM COc1ccc(F)cc1S(=O)(=O)NCc1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019561764 570927925 /nfs/dbraw/zinc/92/79/25/570927925.db2.gz VARQJCQFYVVQQK-UHFFFAOYSA-N -1 3 382.417 0.996 40 0 GCABHM COc1nn(CC(=O)N2CCc3nc(C)[n-]c(=O)c3CC2)c(=O)c2ccccc21 ZINC000019286405 570969688 /nfs/dbraw/zinc/96/96/88/570969688.db2.gz RGXSCLHETXXLIT-UHFFFAOYSA-N -1 3 395.419 0.424 40 0 GCABHM CCCCOC(=S)[N-][C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017466584 570984717 /nfs/dbraw/zinc/98/47/17/570984717.db2.gz JAMUNSUIXBIERM-LJISPDSOSA-N -1 3 391.442 0.829 40 0 GCABHM CCCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[n-]2)CN(S(C)(=O)=O)CC3)C1 ZINC000019501320 570992866 /nfs/dbraw/zinc/99/28/66/570992866.db2.gz KLMPEXOTCITNPH-GFCCVEGCSA-N -1 3 382.486 0.594 40 0 GCABHM COc1ccc2c(c1)OC1(CCN(C(=O)CN3CC(=O)[N-]C3=O)CC1)CC2=O ZINC000019562954 571006513 /nfs/dbraw/zinc/00/65/13/571006513.db2.gz ZLEWEGJFAPADER-UHFFFAOYSA-N -1 3 387.392 0.573 40 0 GCABHM CS(=O)(=O)N1CCc2nc([C@H]3CCCN(C(=O)C4CC4)C3)[n-]c(=O)c2C1 ZINC000019572660 571010569 /nfs/dbraw/zinc/01/05/69/571010569.db2.gz TVHZNLGJQWDIEU-LBPRGKRZSA-N -1 3 380.470 0.204 40 0 GCABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CC3)[n-]c2=O)C1 ZINC000019572832 571010722 /nfs/dbraw/zinc/01/07/22/571010722.db2.gz QHMGXTFACZKLGC-CQSZACIVSA-N -1 3 380.470 0.551 40 0 GCABHM Cc1sc2[nH]c(SCC(=O)Nc3c[nH]c(=O)[n-]c3=O)nc(=O)c2c1C ZINC000035311663 530121046 /nfs/dbraw/zinc/12/10/46/530121046.db2.gz PWSZMIBDRZHPJY-UHFFFAOYSA-N -1 3 379.423 0.709 40 0 GCABHM CCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)CC)C2 ZINC000019498849 207125319 /nfs/dbraw/zinc/12/53/19/207125319.db2.gz KQFPLMBLPNMRTQ-CQSZACIVSA-N -1 3 382.486 0.941 40 0 GCABHM CC[C@@H](C)C(=O)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)C1 ZINC000019499774 207127518 /nfs/dbraw/zinc/12/75/18/207127518.db2.gz BGCRWMUPQJQBLW-VXGBXAGGSA-N -1 3 382.486 0.450 40 0 GCABHM CN1CCN(c2nc(CNC(=O)[C@@H]3OCCc4ccccc43)cc(=O)[n-]2)CC1 ZINC000019590110 207141965 /nfs/dbraw/zinc/14/19/65/207141965.db2.gz JJRZREBWOLZBDW-GOSISDBHSA-N -1 3 383.452 0.864 40 0 GCABHM Cc1cc(C(=O)NC[C@H](C(C)C)N2CCOCC2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019716341 207154411 /nfs/dbraw/zinc/15/44/11/207154411.db2.gz MYQMZWODRHDGGU-CQSZACIVSA-N -1 3 389.456 0.017 40 0 GCABHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000020674149 207210721 /nfs/dbraw/zinc/21/07/21/207210721.db2.gz NRLWOXKVGZEQKF-CYBMUJFWSA-N -1 3 383.408 0.979 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@H]1[C@H]3C=C[C@]4(CN(C(C)C)C(=O)[C@H]14)O3)C2 ZINC000072346564 222232989 /nfs/dbraw/zinc/23/29/89/222232989.db2.gz PLXGPRDBKYTBFE-NARAOEGZSA-N -1 3 384.436 0.153 40 0 GCABHM O=S1(=O)[N-][C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]2Oc2ncccc21 ZINC000514289999 560030690 /nfs/dbraw/zinc/03/06/90/560030690.db2.gz QUBBENWSSWQBGZ-DOMZBBRYSA-N -1 3 375.406 0.734 40 0 biogenic,in-vitro GCABHM C[C@H]1O[C@@H](c2cccc(F)c2)C[C@@](O)(C[N-]S(=O)(=O)c2cn(C)cn2)[C@@H]1O ZINC000257229670 570488224 /nfs/dbraw/zinc/48/82/24/570488224.db2.gz FZBKUSKWEFTKGY-MDNXKNQGSA-N -1 3 399.444 0.480 40 0 GCABHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000038828106 570583723 /nfs/dbraw/zinc/58/37/23/570583723.db2.gz CBCVTMOVQZKUQO-ZDUSSCGKSA-N -1 3 399.407 0.680 40 0 GCABHM O=C([C@@H]1CCS(=O)(=O)C1)N1CC[C@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000019340295 570977083 /nfs/dbraw/zinc/97/70/83/570977083.db2.gz VPDCRULVHQKJAZ-UONOGXRCSA-N -1 3 388.449 0.583 40 0 GCABHM O=C([C@H]1CCS(=O)(=O)C1)N1CC[C@@H](c2nc(-c3cccnc3)cc(=O)[n-]2)C1 ZINC000019340300 570977252 /nfs/dbraw/zinc/97/72/52/570977252.db2.gz VPDCRULVHQKJAZ-KGLIPLIRSA-N -1 3 388.449 0.583 40 0 GCABHM CC1CCN(c2nc(CNC(=O)C[C@@H]3CCS(=O)(=O)C3)cc(=O)[n-]2)CC1 ZINC000019497051 570990043 /nfs/dbraw/zinc/99/00/43/570990043.db2.gz DAMDQJBOKLSJLY-ZDUSSCGKSA-N -1 3 382.486 0.447 40 0 GCABHM CCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)N(C)C)C2 ZINC000019498786 570991574 /nfs/dbraw/zinc/99/15/74/570991574.db2.gz KRVOOYDQMNMLMY-ZDUSSCGKSA-N -1 3 383.474 0.008 40 0 GCABHM CC1CCN([C@H]2[C@@H](C[N-]S(=O)(=O)c3cccs3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465997 530918851 /nfs/dbraw/zinc/91/88/51/530918851.db2.gz MYDDSIGMUZDKLG-BFJAYTPKSA-N -1 3 390.527 0.248 40 0 biogenic,in-vitro GCABHM NS(=O)(=O)c1ccc(NC(=O)C[C@H](NCc2ccccc2)C(=O)[O-])cc1 ZINC000005258043 209122602 /nfs/dbraw/zinc/12/26/02/209122602.db2.gz KPGBQWSHVNAQQD-HNNXBMFYSA-N -1 3 377.422 0.906 40 0 GCABHM COC(=O)[C@H]1CN(C(=O)CC[C@H]2NC(=O)[N-]C2=O)C[C@@H]1c1ccc(F)cc1 ZINC000012157187 206863985 /nfs/dbraw/zinc/86/39/85/206863985.db2.gz OIAUAGOGXXMFCT-HZSPNIEDSA-N -1 3 377.372 0.529 40 0 GCABHM CCCC(=O)N1CCc2nc(C3CCN(C(=O)COC)CC3)[n-]c(=O)c2C1 ZINC000019501617 207127526 /nfs/dbraw/zinc/12/75/26/207127526.db2.gz IKTUHJOIDIMVGE-UHFFFAOYSA-N -1 3 376.457 0.807 40 0 GCABHM O=C(NCc1cc(=O)[n-]c(N2CCCC2)n1)[C@@H]1CSC(c2ccncc2)=N1 ZINC000019405029 207121274 /nfs/dbraw/zinc/12/12/74/207121274.db2.gz QIGKJXVGXZLMHA-AWEZNQCLSA-N -1 3 384.465 0.944 40 0 GCABHM O=c1[n-]c(N2CCOCC2)nc2c1CCN(Cc1ccnc(N3CCCC3)n1)C2 ZINC000019404062 207122134 /nfs/dbraw/zinc/12/21/34/207122134.db2.gz ZUIXXSODJOMIQS-UHFFFAOYSA-N -1 3 397.483 0.555 40 0 GCABHM O=C([C@@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402445 207122394 /nfs/dbraw/zinc/12/23/94/207122394.db2.gz XKZYIVYZQNBVPK-DOMZBBRYSA-N -1 3 388.449 0.930 40 0 GCABHM CN1CCN(c2nc(CNC(=O)[C@H]3OCCc4ccccc43)cc(=O)[n-]2)CC1 ZINC000019590111 207142125 /nfs/dbraw/zinc/14/21/25/207142125.db2.gz JJRZREBWOLZBDW-SFHVURJKSA-N -1 3 383.452 0.864 40 0 GCABHM C[C@H](c1cc(=O)[n-]c(NCCN2CCOCC2)n1)n1ncc2ccccc2c1=O ZINC000019717938 207155180 /nfs/dbraw/zinc/15/51/80/207155180.db2.gz XBOMODJTGNSHIN-CQSZACIVSA-N -1 3 396.451 0.833 40 0 GCABHM COCCn1nnnc1CN1CCC(Nc2nc3c(c(=O)[n-]2)CCCC3)CC1 ZINC000057721279 222036410 /nfs/dbraw/zinc/03/64/10/222036410.db2.gz RVLHPPOYIPUBOV-UHFFFAOYSA-N -1 3 388.476 0.358 40 0 GCABHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@]1(COc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430694 560044941 /nfs/dbraw/zinc/04/49/41/560044941.db2.gz AWEAMJJOAKMLQF-SCAQPMJSSA-N -1 3 397.453 0.546 40 0 biogenic,in-vitro GCABHM Cc1cccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)c1 ZINC000020800149 570281186 /nfs/dbraw/zinc/28/11/86/570281186.db2.gz QTEADDJOEWOOJO-ZDUSSCGKSA-N -1 3 383.408 0.979 40 0 GCABHM CC(=O)OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[n-]c2=O)C[C@@H]1OC(C)=O ZINC000004974692 570420748 /nfs/dbraw/zinc/42/07/48/570420748.db2.gz UNTYIYCXVYMWKI-GARJFASQSA-N -1 3 380.275 0.338 40 0 GCABHM CCOC(=O)CN(c1ccc(Cc2nc(C)cc(=O)[n-]2)cc1)S(C)(=O)=O ZINC000226106546 570641749 /nfs/dbraw/zinc/64/17/49/570641749.db2.gz TUKVSJRVLLSDRW-UHFFFAOYSA-N -1 3 379.438 0.998 40 0 GCABHM CN(CC1(O)CCN(c2nccn3cccc23)CC1)C(=O)[C@@H](N)CCC(=O)[O-] ZINC000257318173 570780870 /nfs/dbraw/zinc/78/08/70/570780870.db2.gz VMTVFKYXMUUPNG-AWEZNQCLSA-N -1 3 389.456 0.316 40 0 GCABHM CCc1cc(=O)[n-]c([C@@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)n1 ZINC000019522522 570995439 /nfs/dbraw/zinc/99/54/39/570995439.db2.gz LKJKJSNDOZVXHH-AWEZNQCLSA-N -1 3 382.486 0.667 40 0 GCABHM CCn1cc(S(=O)(=O)NCc2cc(=O)[n-]c(N3CCC(C)CC3)n2)cn1 ZINC000019525108 570996816 /nfs/dbraw/zinc/99/68/16/570996816.db2.gz JUOAHGIQZGFHSP-UHFFFAOYSA-N -1 3 380.474 0.701 40 0 GCABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)N1CCN(C)CC1 ZINC000408620868 231082892 /nfs/dbraw/zinc/08/28/92/231082892.db2.gz KCAUMQPSZPWYSF-LLVKDONJSA-N -1 3 375.878 0.789 40 0 GCABHM CC(C)C(=O)N1CCC(c2nc3c(c(=O)[n-]2)CN(S(C)(=O)=O)CC3)CC1 ZINC000019085366 221396491 /nfs/dbraw/zinc/39/64/91/221396491.db2.gz NGFJOJPPFTUHNI-UHFFFAOYSA-N -1 3 382.486 0.862 40 0 GCABHM CC(=O)N1C[C@@H](N[C@@H](Cc2c[nH]cn2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631792 570272210 /nfs/dbraw/zinc/27/22/10/570272210.db2.gz JWWXOYVUAOFRDC-DLBZAZTESA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)N1C[C@@H](N[C@@H](Cc2cnc[nH]2)C(=O)[O-])C(c2ccc(N(C)C)cc2)=N1 ZINC000005631792 570272215 /nfs/dbraw/zinc/27/22/15/570272215.db2.gz JWWXOYVUAOFRDC-DLBZAZTESA-N -1 3 384.440 0.696 40 0 GCABHM CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[n-]c2=S)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102987251 570293667 /nfs/dbraw/zinc/29/36/67/570293667.db2.gz YKDNCFTUUKOENT-PYJNHQTQSA-N -1 3 386.382 0.642 40 0 GCABHM CCCCOC(=S)[N-][C@@H]1OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000263631162 570495832 /nfs/dbraw/zinc/49/58/32/570495832.db2.gz JAMUNSUIXBIERM-GBJTYRQASA-N -1 3 391.442 0.829 40 0 GCABHM Cc1nc2c(nnn2C[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c(=O)[n-]1 ZINC000019286507 570969683 /nfs/dbraw/zinc/96/96/83/570969683.db2.gz PYYDNSIUERQPCC-GFCCVEGCSA-N -1 3 392.416 0.815 40 0 GCABHM CCc1cc(=O)[n-]c([C@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)n1 ZINC000019522523 570995493 /nfs/dbraw/zinc/99/54/93/570995493.db2.gz LKJKJSNDOZVXHH-CQSZACIVSA-N -1 3 382.486 0.667 40 0 GCABHM CCc1cc(C(=O)NCCc2c(C)nn(C)c2C)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714554 571035998 /nfs/dbraw/zinc/03/59/98/571035998.db2.gz IPSMADDFZXIEDI-UHFFFAOYSA-N -1 3 384.440 0.507 40 0 GCABHM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@]1(C)CCS(=O)(=O)C1 ZINC000575426638 530690360 /nfs/dbraw/zinc/69/03/60/530690360.db2.gz XHEQXNLDBJRZRV-OAHLLOKOSA-N -1 3 390.483 0.220 40 0 GCABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)C3CCC3)[n-]c2=O)C1 ZINC000019572838 207138562 /nfs/dbraw/zinc/13/85/62/207138562.db2.gz PALSTCBJXLUSOM-OAHLLOKOSA-N -1 3 394.497 0.941 40 0 GCABHM CC(C)c1cc(C(=O)N[C@H](C)CN2CCOCC2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714546 207152275 /nfs/dbraw/zinc/15/22/75/207152275.db2.gz QQWHXZYCRZUPDW-GFCCVEGCSA-N -1 3 389.456 0.196 40 0 GCABHM [O-]c1cc(/C=C/c2ccc(O)cc2)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003881959 560123510 /nfs/dbraw/zinc/12/35/10/560123510.db2.gz HSTZMXCBWJGKHG-DPCQDSBSSA-N -1 3 390.388 0.447 40 0 biogenic,in-vitro GCABHM COc1cccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)c1 ZINC000038828119 570583735 /nfs/dbraw/zinc/58/37/35/570583735.db2.gz JTDYRMKSJMIODX-CYBMUJFWSA-N -1 3 399.407 0.680 40 0 GCABHM Cn1nccc1C(=O)C1CCN(C(=O)C[N-]S(=O)(=O)c2cccs2)CC1 ZINC000012337222 570644519 /nfs/dbraw/zinc/64/45/19/570644519.db2.gz FUWADBBWCJCYSL-UHFFFAOYSA-N -1 3 396.494 0.881 40 0 GCABHM CCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)CC)C2 ZINC000019498850 570991695 /nfs/dbraw/zinc/99/16/95/570991695.db2.gz KQFPLMBLPNMRTQ-AWEZNQCLSA-N -1 3 382.486 0.941 40 0 GCABHM CC[C@@H](C)C(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)C1 ZINC000019499776 570992260 /nfs/dbraw/zinc/99/22/60/570992260.db2.gz BGCRWMUPQJQBLW-NEPJUHHUSA-N -1 3 382.486 0.450 40 0 GCABHM Cc1nc([C@@H]2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)[n-]c(=O)c1C ZINC000019555441 571003052 /nfs/dbraw/zinc/00/30/52/571003052.db2.gz BMWQZZKQMZOCLD-AWEZNQCLSA-N -1 3 382.486 0.722 40 0 GCABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCCN(C(=O)C4CC4)C3)[n-]c(=O)c2C1 ZINC000019572656 571010565 /nfs/dbraw/zinc/01/05/65/571010565.db2.gz TVHZNLGJQWDIEU-GFCCVEGCSA-N -1 3 380.470 0.204 40 0 GCABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)C4CCCC4)C3)[n-]c2=O)C1 ZINC000019573006 571010758 /nfs/dbraw/zinc/01/07/58/571010758.db2.gz IVPPATLZABGRDD-ZDUSSCGKSA-N -1 3 394.497 0.594 40 0 GCABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)CSCc1ccccc1 ZINC000001756808 212255974 /nfs/dbraw/zinc/25/59/74/212255974.db2.gz PVVOXOJGFNXJJC-NPQIQWPPSA-N -1 3 375.450 0.795 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)C[C@@H]1CC[C@H](C2)N1C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000019286304 207113085 /nfs/dbraw/zinc/11/30/85/207113085.db2.gz VLZDJOLZTMSLHZ-UONOGXRCSA-N -1 3 394.497 0.208 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@@H](C)n1ncc3ccccc3c1=O)CC2 ZINC000019286382 207113578 /nfs/dbraw/zinc/11/35/78/207113578.db2.gz KSXRJZZHKIWOSR-GFCCVEGCSA-N -1 3 379.420 0.977 40 0 GCABHM C[C@@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019496993 207125810 /nfs/dbraw/zinc/12/58/10/207125810.db2.gz KRVHYVRLFMFMQY-OLZOCXBDSA-N -1 3 382.486 0.618 40 0 GCABHM Cc1c(S(=O)(=O)NCc2cc(=O)[n-]c(N3CCC(C)CC3)n2)cnn1C ZINC000019553993 207132536 /nfs/dbraw/zinc/13/25/36/207132536.db2.gz OVRAOOKCBSVGEO-UHFFFAOYSA-N -1 3 380.474 0.527 40 0 GCABHM CC(=O)Nc1ccc(S(=O)(=O)NN=c2nc(N(C)C)nc(N(C)C)[n-]2)cc1 ZINC000008615723 221046829 /nfs/dbraw/zinc/04/68/29/221046829.db2.gz JHYUQGAWTFLXCY-UHFFFAOYSA-N -1 3 394.461 0.267 40 0 GCABHM COC(=O)[C@H]1CN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)C[C@@H]1c1ccc(F)cc1 ZINC000012157184 221160195 /nfs/dbraw/zinc/16/01/95/221160195.db2.gz OIAUAGOGXXMFCT-RDBSUJKOSA-N -1 3 377.372 0.529 40 0 GCABHM Cc1nc2c(nnn2C2CCN(C(=O)Cn3nnc4ccccc43)CC2)c(=O)[n-]1 ZINC000012336939 221182289 /nfs/dbraw/zinc/18/22/89/221182289.db2.gz PXGYPUCBSSPSNQ-UHFFFAOYSA-N -1 3 393.411 0.844 40 0 GCABHM O=C(C1CC1)N1CCc2c(=O)[n-]c([C@@H]3CCN(C(=O)[C@@H]4CCCO4)C3)nc2C1 ZINC000019014482 221394219 /nfs/dbraw/zinc/39/42/19/221394219.db2.gz FZYOPWFPPFIVCC-CJNGLKHVSA-N -1 3 386.452 0.972 40 0 GCABHM COCCN1C[C@@H](C(=O)N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)CC1=O ZINC000012367367 570647072 /nfs/dbraw/zinc/64/70/72/570647072.db2.gz XXCYVMFGKZMHGO-STQMWFEESA-N -1 3 377.445 0.059 40 0 GCABHM Cc1cc(C)n(CCC(=O)N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c(=O)n1 ZINC000012406455 570653943 /nfs/dbraw/zinc/65/39/43/570653943.db2.gz SMBOXSPFULIGEH-CQSZACIVSA-N -1 3 386.456 0.828 40 0 GCABHM O=C(CN1CSCC1=O)NCC[C@@]12CCCC[C@@H]1c1c([nH]c(=O)[n-]c1=O)O2 ZINC000257344977 570785100 /nfs/dbraw/zinc/78/51/00/570785100.db2.gz ZZKZXDNFYPYCCC-QGHHPUGFSA-N -1 3 394.453 0.716 40 0 GCABHM O=C(c1cccc([O-])c1)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O ZINC000306126535 570936856 /nfs/dbraw/zinc/93/68/56/570936856.db2.gz DYPKJVWISVJFPB-AWEZNQCLSA-N -1 3 389.433 0.891 40 0 GCABHM CC[C@H](C)C(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CCN(S(C)(=O)=O)C3)C1 ZINC000019499777 570992122 /nfs/dbraw/zinc/99/21/22/570992122.db2.gz BGCRWMUPQJQBLW-RYUDHWBXSA-N -1 3 382.486 0.450 40 0 GCABHM CCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)N(C)C)C2 ZINC000019501338 570992863 /nfs/dbraw/zinc/99/28/63/570992863.db2.gz YKIMDFXANBGTRF-CQSZACIVSA-N -1 3 397.501 0.398 40 0 GCABHM Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)c1cc(C)nc2c1c(=O)[n-]c(=O)n2C ZINC000019716362 571038225 /nfs/dbraw/zinc/03/82/25/571038225.db2.gz REPLMIBJOHEXAJ-SNVBAGLBSA-N -1 3 384.440 0.642 40 0 GCABHM CCN(CC)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[O-])c(C)c2)CC1 ZINC000284904539 600738788 /nfs/dbraw/zinc/73/87/88/600738788.db2.gz ARFONJZVUVNVSR-UHFFFAOYSA-N -1 3 397.497 0.868 40 0 GCABHM CCCCOC(=S)[N-][C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000227028009 1199961112 /nfs/dbraw/zinc/96/11/12/1199961112.db2.gz JAMUNSUIXBIERM-BYNSBNAKSA-N -1 3 391.442 0.829 40 0 GCABHM CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[n-]c2=S)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000102987248 570293812 /nfs/dbraw/zinc/29/38/12/570293812.db2.gz YKDNCFTUUKOENT-DEQVHRJGSA-N -1 3 386.382 0.642 40 0 GCABHM CC(C)[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000005274104 570433031 /nfs/dbraw/zinc/43/30/31/570433031.db2.gz ZNGPROMGGGFOAA-XHSDSOJGSA-N -1 3 379.457 0.628 40 0 GCABHM CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[n-]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000014766422 570737408 /nfs/dbraw/zinc/73/74/08/570737408.db2.gz YKDNCFTUUKOENT-GHYVTOPFSA-N -1 3 386.382 0.230 40 0 GCABHM COCC(=O)N[C@@H](Cc1cc(=O)[n-]c(N2CCOCC2)n1)c1ccc(F)cc1 ZINC000019592981 571019856 /nfs/dbraw/zinc/01/98/56/571019856.db2.gz CSPSOIXALFAOSW-INIZCTEOSA-N -1 3 390.415 0.792 40 0 GCABHM O=C([C@H]1CCCO1)N1CC[C@@H](c2nc3c(c(=O)[n-]2)CCN(C(=O)C2CC2)C3)C1 ZINC000019014485 207098992 /nfs/dbraw/zinc/09/89/92/207098992.db2.gz FZYOPWFPPFIVCC-CZUORRHYSA-N -1 3 386.452 0.972 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)CCN(C(=O)[C@H](C)n1ncc3ccccc3c1=O)CC2 ZINC000019286381 207113595 /nfs/dbraw/zinc/11/35/95/207113595.db2.gz KSXRJZZHKIWOSR-LBPRGKRZSA-N -1 3 379.420 0.977 40 0 GCABHM CC1CCN(c2nc(CNC(=O)C[C@H]3CCS(=O)(=O)C3)cc(=O)[n-]2)CC1 ZINC000019497052 207125341 /nfs/dbraw/zinc/12/53/41/207125341.db2.gz DAMDQJBOKLSJLY-CYBMUJFWSA-N -1 3 382.486 0.447 40 0 GCABHM C[C@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019496992 207125854 /nfs/dbraw/zinc/12/58/54/207125854.db2.gz KRVHYVRLFMFMQY-QWHCGFSZSA-N -1 3 382.486 0.618 40 0 GCABHM CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(=O)(=O)N(C)C)C2 ZINC000019501339 207126916 /nfs/dbraw/zinc/12/69/16/207126916.db2.gz YKIMDFXANBGTRF-AWEZNQCLSA-N -1 3 397.501 0.398 40 0 GCABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)CSCc1ccccc1 ZINC000017042487 221376113 /nfs/dbraw/zinc/37/61/13/221376113.db2.gz PVVOXOJGFNXJJC-DANTVBBOSA-N -1 3 375.450 0.795 40 0 GCABHM [O-]c1cc(/C=C/c2ccc(O)cc2)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000003881962 560123466 /nfs/dbraw/zinc/12/34/66/560123466.db2.gz HSTZMXCBWJGKHG-GZBBIFHGSA-N -1 3 390.388 0.447 40 0 biogenic,in-vitro GCABHM CS(=O)(=O)[N-][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccc(F)c2)n1 ZINC000005440319 560202127 /nfs/dbraw/zinc/20/21/27/560202127.db2.gz SQPYOHUCBSPNES-CAOSSQGBSA-N -1 3 394.428 0.779 40 0 biogenic,in-vitro GCABHM CC(=O)c1c(C)cc2cccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c2c1[O-] ZINC000005085268 570428698 /nfs/dbraw/zinc/42/86/98/570428698.db2.gz FZUPKYUANHOYBD-FMAJMWNWSA-N -1 3 378.377 0.235 40 0 GCABHM CN1CC2(CN(C(=O)c3cccc([O-])c3)C2)OC[C@@H]1C(=O)N1CCCCO1 ZINC000575403918 570520241 /nfs/dbraw/zinc/52/02/41/570520241.db2.gz KUCRIDYTLTZMIV-MRXNPFEDSA-N -1 3 375.425 0.471 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)CC[C@@H]1CN(C(=O)c3ccc(-n4cnnn4)cc3)C[C@H]21 ZINC000012120070 570613068 /nfs/dbraw/zinc/61/30/68/570613068.db2.gz BFEDNLZBCKELIV-CJNGLKHVSA-N -1 3 377.408 0.856 40 0 GCABHM CN(CC1(O)CCN(c2cccc3nccn32)CC1)C(=O)[C@@H](N)CCC(=O)[O-] ZINC000257234682 570766588 /nfs/dbraw/zinc/76/65/88/570766588.db2.gz GUQKWRNGXCOGMM-AWEZNQCLSA-N -1 3 389.456 0.316 40 0 GCABHM CC(C)c1cc(C(=O)N[C@@H](C)CN2CCOCC2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714545 571036018 /nfs/dbraw/zinc/03/60/18/571036018.db2.gz QQWHXZYCRZUPDW-LBPRGKRZSA-N -1 3 389.456 0.196 40 0 GCABHM Cc1cc(C(=O)NC[C@@H](C(C)C)N2CCOCC2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019716342 571038258 /nfs/dbraw/zinc/03/82/58/571038258.db2.gz MYQMZWODRHDGGU-AWEZNQCLSA-N -1 3 389.456 0.017 40 0 GCABHM NC(=O)C1CCN(C(=O)C[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000409172115 231174362 /nfs/dbraw/zinc/17/43/62/231174362.db2.gz HVZOIGFRHSXJSX-UHFFFAOYSA-N -1 3 394.280 0.996 40 0 GCABHM NCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000575425700 530689006 /nfs/dbraw/zinc/68/90/06/530689006.db2.gz HJTXKCYZCCECAW-JTQLQIEISA-N -1 3 396.874 0.175 40 0 GCABHM C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)[n-]c(N2CCC(C)CC2)n1 ZINC000019496991 207125026 /nfs/dbraw/zinc/12/50/26/207125026.db2.gz KRVHYVRLFMFMQY-CHWSQXEVSA-N -1 3 382.486 0.618 40 0 GCABHM CCCC(=O)N1CC[C@H](c2nc3c(c(=O)[n-]2)CN(S(=O)(=O)CC)CC3)C1 ZINC000019501127 207127097 /nfs/dbraw/zinc/12/70/97/207127097.db2.gz ODERPRAWBSGBJP-LBPRGKRZSA-N -1 3 382.486 0.594 40 0 GCABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)C4CCCC4)C3)[n-]c2=O)C1 ZINC000019573003 207138277 /nfs/dbraw/zinc/13/82/77/207138277.db2.gz IVPPATLZABGRDD-CYBMUJFWSA-N -1 3 394.497 0.594 40 0 GCABHM Cc1ccccc1NC(=O)C1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21 ZINC000019961062 207173172 /nfs/dbraw/zinc/17/31/72/207173172.db2.gz JOLHJFDVBAHKHJ-GFCCVEGCSA-N -1 3 383.408 0.979 40 0 GCABHM O=C(COc1ccccc1)N1C[C@H]2[N-]S(=O)(=O)c3cccnc3O[C@H]2C1 ZINC000514289038 560033447 /nfs/dbraw/zinc/03/34/47/560033447.db2.gz FKEMKTPQLBWRPS-KGLIPLIRSA-N -1 3 375.406 0.411 40 0 biogenic,in-vitro GCABHM N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)NC2=O)C1 ZINC000585285369 570254967 /nfs/dbraw/zinc/25/49/67/570254967.db2.gz OUPMGVCEVMOLAZ-MVWRLGRASA-N -1 3 375.425 0.019 40 0 GCABHM CC(=O)c1c(C)cc2cccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2c1[O-] ZINC000005085271 570428702 /nfs/dbraw/zinc/42/87/02/570428702.db2.gz FZUPKYUANHOYBD-MUKCLNALSA-N -1 3 378.377 0.235 40 0 GCABHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1 ZINC000038828105 570583546 /nfs/dbraw/zinc/58/35/46/570583546.db2.gz CBCVTMOVQZKUQO-CYBMUJFWSA-N -1 3 399.407 0.680 40 0 GCABHM Cc1nc(C)c(CC(=O)N2CCC[C@](O)(CN3CCOCC3)CC2)c(=O)[n-]1 ZINC000257211295 570761740 /nfs/dbraw/zinc/76/17/40/570761740.db2.gz BYJNDYDAPTVWJD-LJQANCHMSA-N -1 3 378.473 0.417 40 0 GCABHM O=C(CCc1nc2ccccc2[nH]1)N1C[C@@H](O)[C@H](n2cc(F)c(=O)[n-]c2=O)C1 ZINC000257227561 570764066 /nfs/dbraw/zinc/76/40/66/570764066.db2.gz FPXPLMNRAVEFBB-ZIAGYGMSSA-N -1 3 387.371 0.341 40 0 GCABHM O=C(c1cccc(Cn2ccnc2)c1)N1C[C@H](O)[C@@H](n2cc(F)c(=O)[n-]c2=O)C1 ZINC000257253698 570770372 /nfs/dbraw/zinc/77/03/72/570770372.db2.gz JZYDLEBCYVXTSO-HOTGVXAUSA-N -1 3 399.382 0.391 40 0 GCABHM O=C(c1cccc([O-])c1)N1CC2(C1)[C@@H](COc1ncccn1)CCS2(=O)=O ZINC000306126536 570936905 /nfs/dbraw/zinc/93/69/05/570936905.db2.gz DYPKJVWISVJFPB-CQSZACIVSA-N -1 3 389.433 0.891 40 0 GCABHM Cc1nc2c(c(=O)[n-]1)C[C@H]1CC[C@@H](C2)N1C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000019286303 570969627 /nfs/dbraw/zinc/96/96/27/570969627.db2.gz VLZDJOLZTMSLHZ-KGLIPLIRSA-N -1 3 394.497 0.208 40 0 GCABHM CCC(=O)N1CCC[C@@H](c2nc3c(c(=O)[n-]2)CN(S(=O)(=O)N(C)C)CC3)C1 ZINC000019498761 570991133 /nfs/dbraw/zinc/99/11/33/570991133.db2.gz GFMDEDHFAWHYQU-GFCCVEGCSA-N -1 3 397.501 0.050 40 0 GCABHM COCCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(S(C)(=O)=O)C2 ZINC000019593171 571019751 /nfs/dbraw/zinc/01/97/51/571019751.db2.gz BFFFLBGCJCNNMB-AWEZNQCLSA-N -1 3 398.485 0.178 40 0 GCABHM Cc1nn(C)c(C)c1C[C@H](C)NC(=O)c1cc(C)nc2c1c(=O)[n-]c(=O)n2C ZINC000019716361 571038317 /nfs/dbraw/zinc/03/83/17/571038317.db2.gz REPLMIBJOHEXAJ-JTQLQIEISA-N -1 3 384.440 0.642 40 0 GCABHM