smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)c(O)c3)OC2=CC1=O ZINC000006520226 401731647 /nfs/dbraw/zinc/73/16/47/401731647.db2.gz DTFXGVGIKNSCQQ-UHFFFAOYSA-N -1 1 316.265 2.296 10 10 biogenic,in-vitro DECEMM CC(=O)c1cc(Cl)cc(CN2CCCC[C@@]2(C)C(N)=O)c1[O-] ZINC000185925208 402389561 /nfs/dbraw/zinc/38/95/61/402389561.db2.gz UJVIOOVHBPTKEH-INIZCTEOSA-N -1 1 324.808 2.478 10 10 DECEMM CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@H](n3cncn3)C2)c1O ZINC000175641281 402823466 /nfs/dbraw/zinc/82/34/66/402823466.db2.gz JNNCGOSFQVRAQY-AWEZNQCLSA-N -1 1 318.352 2.163 10 10 DECEMM Cc1nc([C@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)n[nH]1 ZINC000180612762 402621292 /nfs/dbraw/zinc/62/12/92/402621292.db2.gz LYVZKHPFBZQRGR-GFCCVEGCSA-N -1 1 308.769 2.046 10 10 DECEMM CNc1cc2c(cc1C)Nc1c(C(N)=O)cc(O)c([O-])c1O2 ZINC000003848521 283689665 /nfs/dbraw/zinc/68/96/65/283689665.db2.gz WTQZEVAXQPYXSE-UHFFFAOYSA-N -1 1 301.302 2.396 10 10 DECEMM O=C1N[C@H](c2cc(Cl)c3ccccc3c2[O-])N2CCOC[C@@H]12 ZINC000091516642 401996592 /nfs/dbraw/zinc/99/65/92/401996592.db2.gz CKOQGDKGAYYYJT-ZFWWWQNUSA-N -1 1 318.760 2.028 10 10 DECEMM CC[C@H](C(=O)[O-])[N@H+](C)Cc1cc(Br)ccc1[O-] ZINC000233879567 648357590 /nfs/dbraw/zinc/35/75/90/648357590.db2.gz RJEHUFCERHCQQE-SNVBAGLBSA-N -1 1 302.168 2.450 10 10 DECEMM CC[C@H](C(=O)[O-])[N@@H+](C)Cc1cc(Br)ccc1[O-] ZINC000233879567 648357594 /nfs/dbraw/zinc/35/75/94/648357594.db2.gz RJEHUFCERHCQQE-SNVBAGLBSA-N -1 1 302.168 2.450 10 10 DECEMM CC(=O)N[C@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177259066 625893264 /nfs/dbraw/zinc/89/32/64/625893264.db2.gz LGHYQJPOJOGZNM-AWEZNQCLSA-N -1 1 324.808 2.349 10 10 DECEMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OC ZINC000056635771 634775236 /nfs/dbraw/zinc/77/52/36/634775236.db2.gz XUWPDAQWUPAIHL-YFHOEESVSA-N -1 1 320.370 2.191 10 10 DECEMM CN(Cc1ccccc1O)C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000079402358 683972616 /nfs/dbraw/zinc/97/26/16/683972616.db2.gz VVNCRYPMADOQAQ-UHFFFAOYSA-N -1 1 309.325 2.313 10 10 DECEMM N=C1NC(=S)[N-]C(=O)C1=Cc1ccc(Br)cc1 ZINC000040176434 183044534 /nfs/dbraw/zinc/04/45/34/183044534.db2.gz KJPPPUCEALZOQM-VMPITWQZSA-N -1 1 310.176 2.225 10 10 DECEMM C[C@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc([O-])c2C3=O)C1 ZINC000004654725 278129506 /nfs/dbraw/zinc/12/95/06/278129506.db2.gz UGEKKXLEYACFTD-LJQANCHMSA-N -1 1 322.316 2.048 10 10 biogenic,in-vitro DECEMM Cn1cc(NCc2cc(Br)cc(F)c2[O-])nn1 ZINC000715722224 1085525474 /nfs/dbraw/zinc/52/54/74/1085525474.db2.gz RVUFHISMUROAEK-UHFFFAOYSA-N -1 1 301.119 2.034 10 10 DECEMM CC(=O)c1cc(F)cc(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)c1[O-] ZINC000175680719 402825162 /nfs/dbraw/zinc/82/51/62/402825162.db2.gz UMLSJSAFMPHQID-GFCCVEGCSA-N -1 1 317.364 2.457 10 10 DECEMM CC(=O)c1cc(Cl)cc(CN2CCCC[C@]2(C)C(N)=O)c1[O-] ZINC000185925229 402389807 /nfs/dbraw/zinc/38/98/07/402389807.db2.gz UJVIOOVHBPTKEH-MRXNPFEDSA-N -1 1 324.808 2.478 10 10 DECEMM C[C@H](C[N@@H+](C)Cc1ccc(Br)cc1[O-])C(=O)[O-] ZINC000691438108 976355264 /nfs/dbraw/zinc/35/52/64/976355264.db2.gz VILQFISLBWTLEX-MRVPVSSYSA-N -1 1 302.168 2.307 10 10 DECEMM C[C@H](C[N@H+](C)Cc1ccc(Br)cc1[O-])C(=O)[O-] ZINC000691438108 976355250 /nfs/dbraw/zinc/35/52/50/976355250.db2.gz VILQFISLBWTLEX-MRVPVSSYSA-N -1 1 302.168 2.307 10 10 DECEMM O=C([O-])[C@H]1CC[N@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691413259 954684390 /nfs/dbraw/zinc/68/43/90/954684390.db2.gz JPEBWHDFABVPMI-VIFPVBQESA-N -1 1 300.152 2.061 10 10 DECEMM O=C([O-])[C@H]1CC[N@@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691413259 954684397 /nfs/dbraw/zinc/68/43/97/954684397.db2.gz JPEBWHDFABVPMI-VIFPVBQESA-N -1 1 300.152 2.061 10 10 DECEMM C[C@@]1(C(=O)[O-])CC[N@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691414197 976354375 /nfs/dbraw/zinc/35/43/75/976354375.db2.gz MWCRBHMHCBNLKQ-CYBMUJFWSA-N -1 1 314.179 2.451 10 10 DECEMM C[C@@]1(C(=O)[O-])CC[N@@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691414197 976354379 /nfs/dbraw/zinc/35/43/79/976354379.db2.gz MWCRBHMHCBNLKQ-CYBMUJFWSA-N -1 1 314.179 2.451 10 10 DECEMM COc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1 ZINC000005526888 181253861 /nfs/dbraw/zinc/25/38/61/181253861.db2.gz QBRJOSAINDJQEA-UHFFFAOYSA-N -1 1 309.325 2.175 10 10 DECEMM C[C@@]1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc([O-])c2C3=O)C1 ZINC000004654724 280171617 /nfs/dbraw/zinc/17/16/17/280171617.db2.gz UGEKKXLEYACFTD-IBGZPJMESA-N -1 1 322.316 2.048 10 10 biogenic,in-vitro DECEMM O=C([O-])[C@@H]1CCC[N@H+](Cc2cc(Br)ccc2[O-])C1 ZINC000236440158 625127338 /nfs/dbraw/zinc/12/73/38/625127338.db2.gz WEWASYLSPSCZMO-SECBINFHSA-N -1 1 314.179 2.451 10 10 DECEMM O=C([O-])[C@@H]1CCC[N@@H+](Cc2cc(Br)ccc2[O-])C1 ZINC000236440158 625127341 /nfs/dbraw/zinc/12/73/41/625127341.db2.gz WEWASYLSPSCZMO-SECBINFHSA-N -1 1 314.179 2.451 10 10 DECEMM CC(=O)c1cc(Cl)cc(CN2CCC[C@@H]2C(=O)N(C)C)c1[O-] ZINC000177240148 402384786 /nfs/dbraw/zinc/38/47/86/402384786.db2.gz JVVAUKDUXZUURV-CQSZACIVSA-N -1 1 324.808 2.301 10 10 DECEMM O=C1N[C@@H](c2cc(Cl)c3ccccc3c2[O-])N2CCOC[C@@H]12 ZINC000091516640 193067865 /nfs/dbraw/zinc/06/78/65/193067865.db2.gz CKOQGDKGAYYYJT-DZGCQCFKSA-N -1 1 318.760 2.028 10 10 DECEMM COc1ccccc1C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000021024154 182261637 /nfs/dbraw/zinc/26/16/37/182261637.db2.gz CXIGRCGRPPGABZ-UHFFFAOYSA-N -1 1 309.325 2.175 10 10 DECEMM COc1ccc2c(c1OC)C(=O)c1cc([O-])c(C)c(O)c1C2=O ZINC000090548544 290903936 /nfs/dbraw/zinc/90/39/36/290903936.db2.gz IOZZOJXKYOIYGA-UHFFFAOYSA-N -1 1 314.293 2.199 10 10 biogenic,in-vitro DECEMM COc1cc2oc(-c3ccc(O)c(O)c3)cc([O-])c-2c(=O)c1O ZINC000000898959 401703231 /nfs/dbraw/zinc/70/32/31/401703231.db2.gz QWUHUBDKQQPMQG-UHFFFAOYSA-N -1 1 316.265 2.291 10 10 endogenous,in-man DECEMM COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c([O-])c1O ZINC000000898959 401703233 /nfs/dbraw/zinc/70/32/33/401703233.db2.gz QWUHUBDKQQPMQG-UHFFFAOYSA-N -1 1 316.265 2.291 10 10 endogenous,in-man DECEMM C[C@@H](C[N@H+](C)Cc1ccc(Br)cc1[O-])C(=O)[O-] ZINC000691438109 976354948 /nfs/dbraw/zinc/35/49/48/976354948.db2.gz VILQFISLBWTLEX-QMMMGPOBSA-N -1 1 302.168 2.307 10 10 DECEMM C[C@@H](C[N@@H+](C)Cc1ccc(Br)cc1[O-])C(=O)[O-] ZINC000691438109 976354956 /nfs/dbraw/zinc/35/49/56/976354956.db2.gz VILQFISLBWTLEX-QMMMGPOBSA-N -1 1 302.168 2.307 10 10 DECEMM [O-]c1c(O)cc(I)cc1Br ZINC000575687959 406818675 /nfs/dbraw/zinc/81/86/75/406818675.db2.gz ZXMMYTANVMBKLW-UHFFFAOYSA-N -1 1 314.904 2.465 10 10 DECEMM CC(=O)c1cc(Cl)cc(CN2CC(F)(F)C[C@@H]2CO)c1[O-] ZINC000366665934 404828031 /nfs/dbraw/zinc/82/80/31/404828031.db2.gz RYSWKRXJQOEBBQ-LLVKDONJSA-N -1 1 319.735 2.450 10 10 DECEMM CC[C@@H](C(=O)[O-])[N@H+](C)Cc1cc(Br)ccc1[O-] ZINC000234057039 635956308 /nfs/dbraw/zinc/95/63/08/635956308.db2.gz RJEHUFCERHCQQE-JTQLQIEISA-N -1 1 302.168 2.450 10 10 DECEMM CC[C@@H](C(=O)[O-])[N@@H+](C)Cc1cc(Br)ccc1[O-] ZINC000234057039 635956311 /nfs/dbraw/zinc/95/63/11/635956311.db2.gz RJEHUFCERHCQQE-JTQLQIEISA-N -1 1 302.168 2.450 10 10 DECEMM Cn1c(=O)sc2cc(C=C3SC(=S)[N-]C3=O)ccc21 ZINC000588590235 777561168 /nfs/dbraw/zinc/56/11/68/777561168.db2.gz SDYXIUGQIFARMC-UITAMQMPSA-N -1 1 308.409 2.089 10 10 DECEMM O=C([O-])C[N@@H+](Cc1ccc(Br)cc1[O-])CC1CC1 ZINC000691415268 954684487 /nfs/dbraw/zinc/68/44/87/954684487.db2.gz RSXQBMOGGUCTAC-UHFFFAOYSA-N -1 1 314.179 2.451 10 10 DECEMM O=C([O-])C[N@H+](Cc1ccc(Br)cc1[O-])CC1CC1 ZINC000691415268 954684492 /nfs/dbraw/zinc/68/44/92/954684492.db2.gz RSXQBMOGGUCTAC-UHFFFAOYSA-N -1 1 314.179 2.451 10 10 DECEMM CC[N@H+](CCC(=O)[O-])Cc1ccc(Br)cc1[O-] ZINC000691416142 976355825 /nfs/dbraw/zinc/35/58/25/976355825.db2.gz WOPZLCJIMSJZKJ-UHFFFAOYSA-N -1 1 302.168 2.451 10 10 DECEMM CC[N@@H+](CCC(=O)[O-])Cc1ccc(Br)cc1[O-] ZINC000691416142 976355840 /nfs/dbraw/zinc/35/58/40/976355840.db2.gz WOPZLCJIMSJZKJ-UHFFFAOYSA-N -1 1 302.168 2.451 10 10 DECEMM O=[N+]([O-])c1cc(Cl)cc(CN2CCN(C3CC3)CC2)c1[O-] ZINC000127901676 527333051 /nfs/dbraw/zinc/33/30/51/527333051.db2.gz FVEICMNMRJQUCE-UHFFFAOYSA-N -1 1 311.769 2.234 10 10 DECEMM CC(=O)c1cc(Cl)cc(CN2CCn3ccnc3C2)c1[O-] ZINC000062254114 646720129 /nfs/dbraw/zinc/72/01/29/646720129.db2.gz GZTRIYQKLCYGFK-UHFFFAOYSA-N -1 1 305.765 2.461 10 10 DECEMM CN(C)c1ccc(C=C/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000017139577 182077236 /nfs/dbraw/zinc/07/72/36/182077236.db2.gz VPYIQBMBOGWJPO-ARJAWSKDSA-N -1 1 301.371 2.063 10 10 DECEMM CN(C)c1ccc(C=C/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000017139577 182077237 /nfs/dbraw/zinc/07/72/37/182077237.db2.gz VPYIQBMBOGWJPO-ARJAWSKDSA-N -1 1 301.371 2.063 10 10 DECEMM CN(C)c1ccc(C=CC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000017139577 182077238 /nfs/dbraw/zinc/07/72/38/182077238.db2.gz VPYIQBMBOGWJPO-ARJAWSKDSA-N -1 1 301.371 2.063 10 10 DECEMM CCC[N@H+](CC(=O)[O-])Cc1ccc(Br)cc1[O-] ZINC000691415382 968906927 /nfs/dbraw/zinc/90/69/27/968906927.db2.gz SKTPZTUGGKGYCU-UHFFFAOYSA-N -1 1 302.168 2.451 10 10 DECEMM CCC[N@@H+](CC(=O)[O-])Cc1ccc(Br)cc1[O-] ZINC000691415382 968906932 /nfs/dbraw/zinc/90/69/32/968906932.db2.gz SKTPZTUGGKGYCU-UHFFFAOYSA-N -1 1 302.168 2.451 10 10 DECEMM C[C@@H]1C[N@H+](Cc2ccc(Br)cc2[O-])C[C@H]1C(=O)[O-] ZINC000691412059 976355494 /nfs/dbraw/zinc/35/54/94/976355494.db2.gz CIAGDYZTWDWBJV-LDYMZIIASA-N -1 1 314.179 2.307 10 10 DECEMM C[C@@H]1C[N@@H+](Cc2ccc(Br)cc2[O-])C[C@H]1C(=O)[O-] ZINC000691412059 976355510 /nfs/dbraw/zinc/35/55/10/976355510.db2.gz CIAGDYZTWDWBJV-LDYMZIIASA-N -1 1 314.179 2.307 10 10 DECEMM CC1(C(=O)[O-])C[NH+](Cc2ccc(Br)cc2[O-])C1 ZINC000691438205 976355942 /nfs/dbraw/zinc/35/59/42/976355942.db2.gz XNHLNAGBAHDSHR-UHFFFAOYSA-N -1 1 300.152 2.061 10 10 DECEMM CC1(C(=O)[O-])CN(Cc2ccc(Br)cc2O)C1 ZINC000691438205 976355955 /nfs/dbraw/zinc/35/59/55/976355955.db2.gz XNHLNAGBAHDSHR-UHFFFAOYSA-N -1 1 300.152 2.061 10 10 DECEMM Cc1nc([C@@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)n[nH]1 ZINC000180612741 402621612 /nfs/dbraw/zinc/62/16/12/402621612.db2.gz LYVZKHPFBZQRGR-LBPRGKRZSA-N -1 1 308.769 2.046 10 10 DECEMM CN(Cc1cccc(Cl)c1[O-])CC(C)(C)S(C)(=O)=O ZINC000713908592 792248738 /nfs/dbraw/zinc/24/87/38/792248738.db2.gz BWLYWUMIDRXTIM-UHFFFAOYSA-N -1 1 305.827 2.301 10 10 DECEMM O=C([O-])C[N@@H+](Cc1cc(Br)ccc1[O-])CC1CC1 ZINC000236420574 635986970 /nfs/dbraw/zinc/98/69/70/635986970.db2.gz ANPJFYDYAQOTOQ-UHFFFAOYSA-N -1 1 314.179 2.451 10 10 DECEMM O=C([O-])C[N@H+](Cc1cc(Br)ccc1[O-])CC1CC1 ZINC000236420574 635986974 /nfs/dbraw/zinc/98/69/74/635986974.db2.gz ANPJFYDYAQOTOQ-UHFFFAOYSA-N -1 1 314.179 2.451 10 10 DECEMM CCc1nc([C@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)n[nH]1 ZINC000183416267 402765156 /nfs/dbraw/zinc/76/51/56/402765156.db2.gz RLERQJSDIYHJDJ-GFCCVEGCSA-N -1 1 322.796 2.300 10 10 DECEMM [O-]c1c(F)cc(Br)cc1CNCc1ncc[nH]1 ZINC000715743849 1085739622 /nfs/dbraw/zinc/73/96/22/1085739622.db2.gz CDXPENOEJMWSCS-UHFFFAOYSA-N -1 1 300.131 2.307 10 10 DECEMM CCc1nc([C@@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)n[nH]1 ZINC000183416253 402765253 /nfs/dbraw/zinc/76/52/53/402765253.db2.gz RLERQJSDIYHJDJ-LBPRGKRZSA-N -1 1 322.796 2.300 10 10 DECEMM COc1cc2oc3cc([O-])c(O)cc3c(=O)c2c(O)c1OC ZINC000014648876 401812971 /nfs/dbraw/zinc/81/29/71/401812971.db2.gz TZKSXJLHDJMYHG-UHFFFAOYSA-N -1 1 304.254 2.080 10 10 DECEMM CC(C)[N@H+](CC(=O)[O-])Cc1ccc(Br)cc1[O-] ZINC000691414222 976355192 /nfs/dbraw/zinc/35/51/92/976355192.db2.gz NBEDTRHGAWMZQR-UHFFFAOYSA-N -1 1 302.168 2.450 10 10 DECEMM CC(C)[N@@H+](CC(=O)[O-])Cc1ccc(Br)cc1[O-] ZINC000691414222 976355207 /nfs/dbraw/zinc/35/52/07/976355207.db2.gz NBEDTRHGAWMZQR-UHFFFAOYSA-N -1 1 302.168 2.450 10 10 DECEMM O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(O)cc1[O-] ZINC000727996435 638746950 /nfs/dbraw/zinc/74/69/50/638746950.db2.gz UCRXLMUVRXDUSU-UHFFFAOYSA-N -1 1 314.341 2.187 10 10 DECEMM C[C@]1(C(=O)[O-])CC[N@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691414201 976356144 /nfs/dbraw/zinc/35/61/44/976356144.db2.gz MWCRBHMHCBNLKQ-ZDUSSCGKSA-N -1 1 314.179 2.451 10 10 DECEMM C[C@]1(C(=O)[O-])CC[N@@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691414201 976356157 /nfs/dbraw/zinc/35/61/57/976356157.db2.gz MWCRBHMHCBNLKQ-ZDUSSCGKSA-N -1 1 314.179 2.451 10 10 DECEMM CC(=O)c1cc(Cl)cc(CN2CC(F)(F)C[C@H]2CO)c1[O-] ZINC000366665935 404827942 /nfs/dbraw/zinc/82/79/42/404827942.db2.gz RYSWKRXJQOEBBQ-NSHDSACASA-N -1 1 319.735 2.450 10 10 DECEMM O=C1N[C@@H](c2cc(Cl)c3ccccc3c2[O-])N2CCOC[C@H]12 ZINC000091516636 296387727 /nfs/dbraw/zinc/38/77/27/296387727.db2.gz CKOQGDKGAYYYJT-UKRRQHHQSA-N -1 1 318.760 2.028 10 10 DECEMM [O-]c1c(O)ccc(I)c1Br ZINC000575685368 406817883 /nfs/dbraw/zinc/81/78/83/406817883.db2.gz GFECKBJXXLEJOI-UHFFFAOYSA-N -1 1 314.904 2.465 10 10 DECEMM C[N@H+](Cc1ccc(Br)cc1[O-])C(C)(C)C(=O)[O-] ZINC000691414978 976355381 /nfs/dbraw/zinc/35/53/81/976355381.db2.gz PPURGPTVIMARCL-UHFFFAOYSA-N -1 1 302.168 2.450 10 10 DECEMM C[N@@H+](Cc1ccc(Br)cc1[O-])C(C)(C)C(=O)[O-] ZINC000691414978 976355390 /nfs/dbraw/zinc/35/53/90/976355390.db2.gz PPURGPTVIMARCL-UHFFFAOYSA-N -1 1 302.168 2.450 10 10 DECEMM CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@@H](n3cncn3)C2)c1O ZINC000175641303 402823509 /nfs/dbraw/zinc/82/35/09/402823509.db2.gz JNNCGOSFQVRAQY-CQSZACIVSA-N -1 1 318.352 2.163 10 10 DECEMM CC(=O)N[C@@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177259082 625893926 /nfs/dbraw/zinc/89/39/26/625893926.db2.gz LGHYQJPOJOGZNM-CQSZACIVSA-N -1 1 324.808 2.349 10 10 DECEMM CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)c1[O-] ZINC000175680693 402825121 /nfs/dbraw/zinc/82/51/21/402825121.db2.gz UMLSJSAFMPHQID-LBPRGKRZSA-N -1 1 317.364 2.457 10 10 DECEMM CC(=O)c1cc(Cl)cc(CN2CCN(C3CC3)C(=O)C2)c1[O-] ZINC000750056858 791971533 /nfs/dbraw/zinc/97/15/33/791971533.db2.gz KSQVLQUTHNZPJM-UHFFFAOYSA-N -1 1 322.792 2.055 10 10 DECEMM Cc1cc(N2CCN(Cc3cccc(Cl)c3[O-])CC2)n[nH]1 ZINC000189019766 225041307 /nfs/dbraw/zinc/04/13/07/225041307.db2.gz ZNCZRDVHRZNOKC-UHFFFAOYSA-N -1 1 306.797 2.399 10 10 DECEMM O=C1N[C@H](c2cc(Cl)c3ccccc3c2[O-])N2CCOC[C@H]12 ZINC000091516638 280299482 /nfs/dbraw/zinc/29/94/82/280299482.db2.gz CKOQGDKGAYYYJT-HIFRSBDPSA-N -1 1 318.760 2.028 10 10 DECEMM O=C([O-])[C@@H]1CC[N@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691413256 954683485 /nfs/dbraw/zinc/68/34/85/954683485.db2.gz JPEBWHDFABVPMI-SECBINFHSA-N -1 1 300.152 2.061 10 10 DECEMM O=C([O-])[C@@H]1CC[N@@H+](Cc2ccc(Br)cc2[O-])C1 ZINC000691413256 954683492 /nfs/dbraw/zinc/68/34/92/954683492.db2.gz JPEBWHDFABVPMI-SECBINFHSA-N -1 1 300.152 2.061 10 10 DECEMM Cn1c(=O)sc2cc(C=C3SC(=S)[N-]C3=O)ccc21 ZINC000191490920 684430046 /nfs/dbraw/zinc/43/00/46/684430046.db2.gz SDYXIUGQIFARMC-WEVVVXLNSA-N -1 1 308.409 2.089 10 10 DECEMM COCc1ccc2c(c1[O-])C(=O)c1ccc(O)c(OC)c1C2=O ZINC000014811204 401813383 /nfs/dbraw/zinc/81/33/83/401813383.db2.gz KKHLOCIPXRSWKM-UHFFFAOYSA-N -1 1 314.293 2.028 10 10 biogenic,in-vitro DECEMM