smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[C@H]1COCC[N@@H+]1Cc1cc(Cl)cc(OC)c1O ZINC000365849939 404732553 /nfs/dbraw/zinc/73/25/53/404732553.db2.gz SYWVORJEHZFKPE-ZDUSSCGKSA-N -1 2 315.797 2.292 20 10 DECDLM CC(=O)c1cc(Cl)cc(C[N@@H+](C)[C@@H]2CCCCNC2=O)c1O ZINC000365883441 404738760 /nfs/dbraw/zinc/73/87/60/404738760.db2.gz RENHNZHCELOCRN-CQSZACIVSA-N -1 2 324.808 2.349 20 10 DECDLM Cc1ccsc1S(=O)(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000776435052 642172656 /nfs/dbraw/zinc/17/26/56/642172656.db2.gz XHCASDNDAPVDIO-UHFFFAOYSA-N -1 2 313.356 2.261 20 10 DECDLM CC(=O)c1cc(Cl)cc(C[N@@H+](C)C[C@@H]2COCCO2)c1O ZINC000852495297 652409645 /nfs/dbraw/zinc/40/96/45/652409645.db2.gz IVVZVRQLKIKZFC-CYBMUJFWSA-N -1 2 313.781 2.095 20 10 DECDLM Oc1c(Cl)cccc1C[N@H+]1CC[C@H](Oc2ncccn2)C1 ZINC001231913522 801749518 /nfs/dbraw/zinc/74/95/18/801749518.db2.gz LGMSFDOLPRRFMJ-LBPRGKRZSA-N -1 2 305.765 2.489 20 10 DECDLM CC(=O)[C@H]1C[N@@H+](Cc2ccc(C(F)(F)F)cc2O)CCO1 ZINC001233455460 802120468 /nfs/dbraw/zinc/12/04/68/802120468.db2.gz LVLADZAFXVQWNG-CYBMUJFWSA-N -1 2 303.280 2.201 20 10 DECDLM Oc1c(F)c(F)ccc1CNc1c[nH+]ccc1-n1ccnn1 ZINC001659745933 1080248789 /nfs/dbraw/zinc/24/87/89/1080248789.db2.gz MEKVZOOIXFYQAV-UHFFFAOYSA-N -1 2 303.272 2.258 20 10 DECDLM Oc1c(Br)cccc1C[N@H+]1CC[C@@](O)(C(F)F)C1 ZINC000824726612 648644067 /nfs/dbraw/zinc/64/40/67/648644067.db2.gz PQJQXSQYFOOWMV-LBPRGKRZSA-N -1 2 322.149 2.357 20 10 DECDLM C[C@@]1(CO)C[N@H+](Cc2cc(Cl)c(Cl)cc2[O-])CC[C@H]1O ZINC001236794803 1138429643 /nfs/dbraw/zinc/42/96/43/1138429643.db2.gz UZOAJDULDARYIQ-KGLIPLIRSA-N -1 2 320.216 2.264 20 10 DECDLM CC[C@]1(C)C[N@H+](Cc2ccc([N+](=O)[O-])c(OC)c2O)CCO1 ZINC000278373925 402863651 /nfs/dbraw/zinc/86/36/51/402863651.db2.gz KYKZSFDXZNLQKY-OAHLLOKOSA-N -1 2 310.350 2.310 20 10 DECDLM Oc1c(Cl)cccc1C[N@H+]1CC[C@@H](Oc2ncccn2)C1 ZINC001231913520 801749977 /nfs/dbraw/zinc/74/99/77/801749977.db2.gz LGMSFDOLPRRFMJ-GFCCVEGCSA-N -1 2 305.765 2.489 20 10 DECDLM COC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[N@@H+]1Cc1cc(Cl)c(O)cc1O ZINC001232264628 801833695 /nfs/dbraw/zinc/83/36/95/801833695.db2.gz KJEZIIBMCRARHB-YACGNSKGSA-N -1 2 311.765 2.277 20 10 DECDLM C[N@@H+]1C[C@H]2CN(Cc3c(O)ccc(Cl)c3Cl)C[C@@H](C1)O2 ZINC001276818788 1083630301 /nfs/dbraw/zinc/63/03/01/1083630301.db2.gz JBFPUJPSTWYNOE-AOOOYVTPSA-N -1 2 317.216 2.214 20 10 DECDLM O=S(=O)(Nc1ncco1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251387910 1142425699 /nfs/dbraw/zinc/42/56/99/1142425699.db2.gz QRFWWYJZJUFCJU-UHFFFAOYSA-N -1 2 309.130 2.488 20 10 DECDLM Cc1nnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])o1 ZINC001251384604 1142426228 /nfs/dbraw/zinc/42/62/28/1142426228.db2.gz ZBZXTECGHZLTBJ-UHFFFAOYSA-N -1 2 324.145 2.191 20 10 DECDLM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)ccc1O ZINC000148141526 639148415 /nfs/dbraw/zinc/14/84/15/639148415.db2.gz VCUBGNQTHQCSAP-UHFFFAOYSA-N -1 2 313.356 2.261 20 10 DECDLM CCOC(=O)C[N@H+](CC)Cc1cc(Cl)c(OC)cc1O ZINC001232267911 801832813 /nfs/dbraw/zinc/83/28/13/801832813.db2.gz JSWXWYJDGIFADL-UHFFFAOYSA-N -1 2 301.770 2.439 20 10 DECDLM Cc1cnc(O[C@H]2CC[N@@H+](Cc3ccc(F)c(F)c3O)C2)nc1 ZINC001233079805 802022652 /nfs/dbraw/zinc/02/26/52/802022652.db2.gz LBGQMRNDHVRUQZ-LBPRGKRZSA-N -1 2 321.327 2.422 20 10 DECDLM C[C@@]1(CO)C[N@H+](Cc2cc(Cl)c(Cl)cc2[O-])CC[C@@H]1O ZINC001236794801 1138430450 /nfs/dbraw/zinc/43/04/50/1138430450.db2.gz UZOAJDULDARYIQ-KBPBESRZSA-N -1 2 320.216 2.264 20 10 DECDLM Cn1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cn1 ZINC001251384157 1142426855 /nfs/dbraw/zinc/42/68/55/1142426855.db2.gz PEKJPAJXISXPFM-UHFFFAOYSA-N -1 2 322.173 2.233 20 10 DECDLM COc1c(O)c(C[N@@H+]2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-] ZINC000278151293 402860149 /nfs/dbraw/zinc/86/01/49/402860149.db2.gz CHTAFJGPRQKPJI-UHFFFAOYSA-N -1 2 322.361 2.454 20 10 DECDLM O=C([O-])C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CCO1 ZINC000091298459 958138463 /nfs/dbraw/zinc/13/84/63/958138463.db2.gz AXLCDBXVEDKQQX-SNVBAGLBSA-N -1 2 320.172 2.375 20 10 DECDLM O=C([O-])C[C@@H]1C[N@H+](Cc2cc(Cl)cc(Cl)c2[O-])CCO1 ZINC000091298459 958138470 /nfs/dbraw/zinc/13/84/70/958138470.db2.gz AXLCDBXVEDKQQX-SNVBAGLBSA-N -1 2 320.172 2.375 20 10 DECDLM O=C([O-])C[C@@H]1C[N@@H+](Cc2cc(Cl)cc(Cl)c2[O-])CCO1 ZINC000091298459 958138481 /nfs/dbraw/zinc/13/84/81/958138481.db2.gz AXLCDBXVEDKQQX-SNVBAGLBSA-N -1 2 320.172 2.375 20 10 DECDLM C[C@@]1(CO)C[N@H+](Cc2c(O)ccc(Cl)c2Cl)CC[C@H]1O ZINC001237077304 1080441372 /nfs/dbraw/zinc/44/13/72/1080441372.db2.gz FJDRKJULCWHFGR-OCCSQVGLSA-N -1 2 320.216 2.264 20 10 DECDLM COc1cc(O)c(C[N@@H+]2CCN(C(C)=O)[C@H](C)C2)cc1Cl ZINC001232267406 801832890 /nfs/dbraw/zinc/83/28/90/801832890.db2.gz BIXAFEOGHCZRCX-SNVBAGLBSA-N -1 2 312.797 2.107 20 10 DECDLM Cc1cncnc1O[C@H]1CC[N@@H+](Cc2ccc(F)c(F)c2O)C1 ZINC001233079684 802022563 /nfs/dbraw/zinc/02/25/63/802022563.db2.gz KDJSAVZNZZLMAD-LBPRGKRZSA-N -1 2 321.327 2.422 20 10 DECDLM Cc1nccnc1O[C@@H]1CC[N@@H+](Cc2ccc(F)c(F)c2O)C1 ZINC001233079907 802023196 /nfs/dbraw/zinc/02/31/96/802023196.db2.gz NEQMHFUBZLUMFZ-GFCCVEGCSA-N -1 2 321.327 2.422 20 10 DECDLM C[C@]1(CO)C[N@H+](Cc2cc(Cl)c(Cl)cc2[O-])CC[C@H]1O ZINC001236794807 1138429667 /nfs/dbraw/zinc/42/96/67/1138429667.db2.gz UZOAJDULDARYIQ-ZIAGYGMSSA-N -1 2 320.216 2.264 20 10 DECDLM COC[C@@]1(C(=O)OC)CCC[N@H+]1Cc1ccc(Cl)cc1O ZINC001658644577 1080213002 /nfs/dbraw/zinc/21/30/02/1080213002.db2.gz AIVNRYMAENYVOO-OAHLLOKOSA-N -1 2 313.781 2.200 20 10 DECDLM O=S(=O)(Nc1cncnc1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251383932 1142425923 /nfs/dbraw/zinc/42/59/23/1142425923.db2.gz KWFSCTQTCHQLHN-UHFFFAOYSA-N -1 2 320.157 2.290 20 10 DECDLM COC(=O)[C@@H]1C[N@H+](Cc2c(O)cc(C)cc2Cl)C[C@@H](C)O1 ZINC000862487441 686309631 /nfs/dbraw/zinc/30/96/31/686309631.db2.gz PBZCCMSOYJOCQI-YGRLFVJLSA-N -1 2 313.781 2.116 20 10 DECDLM C[C@H]1CN(C)C(=O)C[N@H+]1Cc1ccc(C(F)(F)F)cc1O ZINC001233455329 802121751 /nfs/dbraw/zinc/12/17/51/802121751.db2.gz GDJZSNYOFIIZGI-VIFPVBQESA-N -1 2 302.296 2.074 20 10 DECDLM Oc1c(C[N@H+]2CCCN(c3ncccn3)CC2)ccc(F)c1F ZINC001233077684 802021284 /nfs/dbraw/zinc/02/12/84/802021284.db2.gz WLSAHBMJWUOZLN-UHFFFAOYSA-N -1 2 320.343 2.173 20 10 DECDLM CC(=O)N1CCC[N@H+](Cc2cccc(C(F)(F)F)c2O)CC1 ZINC001233415577 802112279 /nfs/dbraw/zinc/11/22/79/802112279.db2.gz BHJOCPIORRTUGB-UHFFFAOYSA-N -1 2 316.323 2.465 20 10 DECDLM C[C@H]1C[N@H+](Cc2cc(F)cc(F)c2O)C[C@@]2(CCCOC2)O1 ZINC001350320540 1151343770 /nfs/dbraw/zinc/34/37/70/1151343770.db2.gz ZXVBVXNEGDCUMR-MEDUHNTESA-N -1 2 313.344 2.440 20 10 DECDLM COc1ccccc1S(=O)(=O)Nc1ccc([O-])c([N+](=O)[O-])c1 ZINC000775288519 642024078 /nfs/dbraw/zinc/02/40/78/642024078.db2.gz OZAJURKLHKYWRU-UHFFFAOYSA-N -1 2 324.314 2.110 20 10 DECDLM CCOC(=O)N[C@@H]1CCC[N@H+](Cc2cc(F)cc(F)c2[O-])C1 ZINC001332691089 1149880927 /nfs/dbraw/zinc/88/09/27/1149880927.db2.gz PJSRTUCCSMOGCI-GFCCVEGCSA-N -1 2 314.332 2.381 20 10 DECDLM CCOC(=O)NC1CC[NH+](Cc2ccc(F)c(F)c2O)CC1 ZINC001233079810 802022526 /nfs/dbraw/zinc/02/25/26/802022526.db2.gz LDFOWQNSIUQSLS-UHFFFAOYSA-N -1 2 314.332 2.381 20 10 DECDLM COC(=O)[C@@H]1C[C@H]2C[C@@H](C1)[N@H+](Cc1c(O)cc(F)cc1F)C2 ZINC001140584566 796541774 /nfs/dbraw/zinc/54/17/74/796541774.db2.gz WXRNDORJEBLEDM-UMNHJUIQSA-N -1 2 311.328 2.444 20 10 DECDLM Cc1ccnc(O[C@@H]2CC[N@@H+](Cc3ccc(F)c(F)c3O)C2)n1 ZINC001233079422 802023635 /nfs/dbraw/zinc/02/36/35/802023635.db2.gz BKSWRHCMEZEADT-GFCCVEGCSA-N -1 2 321.327 2.422 20 10 DECDLM C[C@@H]([NH2+]C[C@H]1CCCS1)c1cccc(-c2nn[nH]n2)c1O ZINC001603655789 1070024004 /nfs/dbraw/zinc/02/40/04/1070024004.db2.gz ARJWKJSZCFONDV-NXEZZACHSA-N -1 2 305.407 2.119 20 10 DECDLM O=C([O-])[C@@H]1[C@H](O)CCC[N@@H+]1Cc1cc(Cl)cc(Cl)c1[O-] ZINC001601757105 1077448079 /nfs/dbraw/zinc/44/80/79/1077448079.db2.gz VMXVHRJHPLEWBO-MNOVXSKESA-N -1 2 320.172 2.109 20 10 DECDLM O=C([O-])[C@@H]1[C@H](O)CCC[N@H+]1Cc1cc(Cl)cc(Cl)c1[O-] ZINC001601757105 1077448081 /nfs/dbraw/zinc/44/80/81/1077448081.db2.gz VMXVHRJHPLEWBO-MNOVXSKESA-N -1 2 320.172 2.109 20 10 DECDLM CS(=O)(=O)[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000311955044 625729376 /nfs/dbraw/zinc/72/93/76/625729376.db2.gz MGMMKFBNCYCBKW-GFCCVEGCSA-N -1 2 303.811 2.055 20 10 DECDLM Cc1cnc(O[C@@H]2CC[N@@H+](Cc3ccc(F)c(F)c3O)C2)nc1 ZINC001233079804 802023663 /nfs/dbraw/zinc/02/36/63/802023663.db2.gz LBGQMRNDHVRUQZ-GFCCVEGCSA-N -1 2 321.327 2.422 20 10 DECDLM Oc1ccc(F)c(F)c1C[N@@H+]1C[C@@H]2COC[C@H](C1)C2(F)F ZINC001233336139 802079703 /nfs/dbraw/zinc/07/97/03/802079703.db2.gz ZXRXVSJMRCWXGA-DTORHVGOSA-N -1 2 305.271 2.384 20 10 DECDLM CCNC(=O)[C@@H]1CCC[N@H+]1Cc1cc(F)c(Cl)cc1O ZINC001237941198 1138811467 /nfs/dbraw/zinc/81/14/67/1138811467.db2.gz ROOPQVUWOUTTRP-LBPRGKRZSA-N -1 2 300.761 2.285 20 10 DECDLM CS(=O)(=O)C[C@@H]1CCC[N@H+](Cc2ccc(Cl)cc2O)C1 ZINC001652551536 1079883530 /nfs/dbraw/zinc/88/35/30/1079883530.db2.gz GBHQWABTXQGEQG-LLVKDONJSA-N -1 2 317.838 2.302 20 10 DECDLM COC(=O)C[C@H]1CSCC[N@H+]1Cc1cc(F)cc(F)c1O ZINC000894046582 636098562 /nfs/dbraw/zinc/09/85/62/636098562.db2.gz WPMZCILHCGRGSX-NSHDSACASA-N -1 2 317.357 2.151 20 10 DECDLM OCCC[N@H+](Cc1ccccn1)Cc1cc(F)cc(F)c1O ZINC000894770750 637199471 /nfs/dbraw/zinc/19/94/71/637199471.db2.gz QKSHRCXYOTZIHQ-UHFFFAOYSA-N -1 2 308.328 2.450 20 10 DECDLM Cc1ccsc1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000757659602 639865987 /nfs/dbraw/zinc/86/59/87/639865987.db2.gz XXFCQNOHPOEZRK-UHFFFAOYSA-N -1 2 313.356 2.261 20 10 DECDLM COC(=O)C[N@H+](Cc1cc(Br)ccc1O)C1CC1 ZINC000770281865 641353625 /nfs/dbraw/zinc/35/36/25/641353625.db2.gz XVTBDNZTTIOPKS-UHFFFAOYSA-N -1 2 314.179 2.292 20 10 DECDLM COC(=O)[C@@]1(F)CC[N@H+](Cc2cc(Cl)c(OC)cc2O)C1 ZINC001232263928 801832583 /nfs/dbraw/zinc/83/25/83/801832583.db2.gz BOTPWVRFRNFDHA-CQSZACIVSA-N -1 2 317.744 2.141 20 10 DECDLM CCO[C@@H]1C[N@@H+](Cc2ccc(F)c(F)c2O)[C@@H]2CCCO[C@H]12 ZINC001233074085 802020855 /nfs/dbraw/zinc/02/08/55/802020855.db2.gz GWEFWEAYCVNBBT-IOASZLSFSA-N -1 2 313.344 2.439 20 10 DECDLM CN(C)C(=O)O[C@@H]1CC[N@H+](Cc2cc(Cl)c(F)cc2O)C1 ZINC000295069319 403749338 /nfs/dbraw/zinc/74/93/38/403749338.db2.gz HGMIATGCUPICQY-SNVBAGLBSA-N -1 2 316.760 2.457 20 10 DECDLM Cc1ccc(C(=O)N2CC(C)(C)[C@@H]2c2[nH+]ccn2C)c(O)c1O ZINC000295768706 404012833 /nfs/dbraw/zinc/01/28/33/404012833.db2.gz CLDOSSDVJVXFLB-AWEZNQCLSA-N -1 2 315.373 2.363 20 10 DECDLM Cc1cncnc1O[C@H]1CC[N@H+](Cc2c(O)ccc(F)c2F)C1 ZINC001233336493 802081097 /nfs/dbraw/zinc/08/10/97/802081097.db2.gz NUFAGORKFPKARD-NSHDSACASA-N -1 2 321.327 2.422 20 10 DECDLM CN1CC[N@@H+](Cc2cccc(C(F)(F)F)c2O)CCC1=O ZINC001233418539 802112026 /nfs/dbraw/zinc/11/20/26/802112026.db2.gz LDPVTHJQGVDHNN-UHFFFAOYSA-N -1 2 302.296 2.075 20 10 DECDLM Cc1ccc(C(=O)N2CC(C)(C)[C@H]2c2[nH+]ccn2C)c(O)c1O ZINC000295768711 404012671 /nfs/dbraw/zinc/01/26/71/404012671.db2.gz CLDOSSDVJVXFLB-CQSZACIVSA-N -1 2 315.373 2.363 20 10 DECDLM C[C@H]1C[N@@H+](Cc2cc(Br)c(F)cc2O)C[C@@H]1O ZINC001144299325 790848244 /nfs/dbraw/zinc/84/82/44/790848244.db2.gz WFTBRFXWGZGFBW-MADCSZMMSA-N -1 2 304.159 2.106 20 10 DECDLM 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