smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Br)cc(F)cc1C[NH+]1CCC(CF)CC1 ZINC001235303346 1088305495 /nfs/dbraw/zinc/30/54/95/1088305495.db2.gz NCFDSZICDPZVEL-UHFFFAOYSA-N -1 2 320.177 3.475 20 10 DGCDLM COc1ccc(C[N@H+](C)Cc2c(O)cccc2F)c(OC)c1 ZINC001137838488 1091214952 /nfs/dbraw/zinc/21/49/52/1091214952.db2.gz BOGPPGHSJMEDNS-UHFFFAOYSA-N -1 2 305.349 3.181 20 10 DGCDLM C[C@]1(c2ccc(F)cc2)C[N@@H+](Cc2cccc(F)c2[O-])CCO1 ZINC001138128724 1095900771 /nfs/dbraw/zinc/90/07/71/1095900771.db2.gz WKKYMPQDJGKBMW-GOSISDBHSA-N -1 2 319.351 3.418 20 10 DGCDLM COc1cc(O)c(C[N@@H+]2CCn3cccc3[C@@H]2C)c(Cl)c1 ZINC001236802843 1099798011 /nfs/dbraw/zinc/79/80/11/1099798011.db2.gz KVDNUNJRLMDRFJ-NSHDSACASA-N -1 2 306.793 3.433 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCO[C@@](C)(C(F)F)C2)cc1Cl ZINC001330434201 1104552285 /nfs/dbraw/zinc/55/22/85/1104552285.db2.gz HQHSZXYXKGBBRI-CQSZACIVSA-N -1 2 305.752 3.210 20 10 DGCDLM Oc1c(Cl)cc(Cl)cc1C[N@@H+]1CC[C@H](n2cccn2)C1 ZINC000291203732 433229753 /nfs/dbraw/zinc/22/97/53/433229753.db2.gz HVHIOEBIUVTPQX-LBPRGKRZSA-N -1 2 312.200 3.343 20 10 DGCDLM CCc1ccc(C(=O)[O-])cc1NCc1cc([N+](=O)[O-])ccc1O ZINC000789903527 625578939 /nfs/dbraw/zinc/57/89/39/625578939.db2.gz ZMMLORDODRFCFV-UHFFFAOYSA-N -1 2 316.313 3.173 20 10 DGCDLM CCc1nc(C2CC[NH+](Cc3cccc(Cl)c3O)CC2)no1 ZINC001231914182 1097892118 /nfs/dbraw/zinc/89/21/18/1097892118.db2.gz HBKORNZVRWXLTL-UHFFFAOYSA-N -1 2 321.808 3.371 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2C[C@@H]3C[C@@H]3[C@@H](F)C2)cc1Br ZINC001237681256 1100212428 /nfs/dbraw/zinc/21/24/28/1100212428.db2.gz PZWPVUGEYYYVBX-GAFUQQFSSA-N -1 2 314.198 3.253 20 10 DGCDLM COc1cc(C[N@H+](C)Cc2cccc(Cl)c2O)ccc1O ZINC000179665219 432066425 /nfs/dbraw/zinc/06/64/25/432066425.db2.gz MWEALESGRMBGEA-UHFFFAOYSA-N -1 2 307.777 3.392 20 10 DGCDLM C[C@@H]([NH2+]C[C@H](O)C(F)(F)F)c1ccc(Cl)c(Cl)c1O ZINC000273432604 130120876 /nfs/dbraw/zinc/12/08/76/130120876.db2.gz WCXGFSSMJLHHQC-XRGYYRRGSA-N -1 2 318.122 3.273 20 10 DGCDLM Oc1c(Cl)cccc1C[N@@H+]1CCSC2(CCOCC2)C1 ZINC000186487609 432600889 /nfs/dbraw/zinc/60/08/89/432600889.db2.gz BFXVPOGZPWRVDM-UHFFFAOYSA-N -1 2 313.850 3.144 20 10 DGCDLM COC(=O)c1ccc([O-])c([C@@H](C)[NH2+][C@H](C)c2cscn2)c1 ZINC000850511334 632175440 /nfs/dbraw/zinc/17/54/40/632175440.db2.gz CHLFDHNLUMEDBN-NXEZZACHSA-N -1 2 306.387 3.047 20 10 DGCDLM CC[N@H+](Cc1ccccn1)Cc1c(O)ccc2c(C)cc(=O)oc21 ZINC001139129576 1091458951 /nfs/dbraw/zinc/45/89/51/1091458951.db2.gz AQPBXRIWSLAPMT-UHFFFAOYSA-N -1 2 324.380 3.224 20 10 DGCDLM COc1ccc2c(c1)C[N@@H+](Cc1cc(F)c(F)cc1O)CC2 ZINC001142508834 1092492036 /nfs/dbraw/zinc/49/20/36/1092492036.db2.gz NFWUXZTYYDMEHP-UHFFFAOYSA-N -1 2 305.324 3.237 20 10 DGCDLM Oc1cccc2c1C[N@H+](Cc1cc(Cl)cc(F)c1O)CC2 ZINC001237622662 1100191778 /nfs/dbraw/zinc/19/17/78/1100191778.db2.gz WLNXZNCASZASHL-UHFFFAOYSA-N -1 2 307.752 3.449 20 10 DGCDLM C[C@@H]([NH2+]C[C@@H](O)C(F)(F)F)c1ccc(Cl)c(Cl)c1O ZINC000273432600 130120507 /nfs/dbraw/zinc/12/05/07/130120507.db2.gz WCXGFSSMJLHHQC-SVGQVSJJSA-N -1 2 318.122 3.273 20 10 DGCDLM COc1ccc([C@@H](CO)[N@@H+](C)Cc2cccc(Cl)c2O)cc1 ZINC000271780362 432424315 /nfs/dbraw/zinc/42/43/15/432424315.db2.gz HPWWRRJIUHZPTC-MRXNPFEDSA-N -1 2 321.804 3.220 20 10 DGCDLM CC[C@@H]1C[N@@H+](Cc2c(O)cc(C)cc2Cl)C[C@@H](C)[S@]1=O ZINC000840948245 618620943 /nfs/dbraw/zinc/62/09/43/618620943.db2.gz NKFWKVFMQUHATD-FKANQGBASA-N -1 2 315.866 3.085 20 10 DGCDLM Cc1cc(C)c(C(=O)[O-])cc1NCc1cc([N+](=O)[O-])ccc1O ZINC000789902123 625577594 /nfs/dbraw/zinc/57/75/94/625577594.db2.gz KPRJOSKQTDNZOH-UHFFFAOYSA-N -1 2 316.313 3.228 20 10 DGCDLM COCC[N@@H+](Cc1ccco1)Cc1cc(Cl)c(F)cc1O ZINC000816490008 627795975 /nfs/dbraw/zinc/79/59/75/627795975.db2.gz JLHFAYQZWKHWOZ-UHFFFAOYSA-N -1 2 313.756 3.426 20 10 DGCDLM CCOC(=O)[C@H]1C[C@H](C)CC[N@@H+]1Cc1c(O)cccc1Cl ZINC001140341597 1091834503 /nfs/dbraw/zinc/83/45/03/1091834503.db2.gz YQNULJSKZFHDJG-BXUZGUMPSA-N -1 2 311.809 3.209 20 10 DGCDLM COC(=O)c1ccc([O-])c([C@@H](C)[NH2+][C@@H](C)c2cscn2)c1 ZINC000850511337 632175499 /nfs/dbraw/zinc/17/54/99/632175499.db2.gz CHLFDHNLUMEDBN-ZJUUUORDSA-N -1 2 306.387 3.047 20 10 DGCDLM CC[N@@H+]1CCN(Cc2cc(Cl)cc(Cl)c2O)C[C@H]1C ZINC000250384746 657468230 /nfs/dbraw/zinc/46/82/30/657468230.db2.gz XJXMFBHPXMXQQO-SNVBAGLBSA-N -1 2 303.233 3.225 20 10 DGCDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@@H](c2ccncc2)C1 ZINC001140341684 1091834536 /nfs/dbraw/zinc/83/45/36/1091834536.db2.gz BYXHNZLJLZIZQQ-MRXNPFEDSA-N -1 2 304.777 3.014 20 10 DGCDLM CC(C)(C)OC(=O)[C@@H]1CCC[N@@H+]1Cc1c(O)cccc1Cl ZINC001140341598 1091834855 /nfs/dbraw/zinc/83/48/55/1091834855.db2.gz YQVDGXZSKMKWOP-ZDUSSCGKSA-N -1 2 311.809 3.352 20 10 DGCDLM Cc1noc([C@@H]2CCC[N@H+](Cc3cccc(Cl)c3O)C2)n1 ZINC000179755844 432070464 /nfs/dbraw/zinc/07/04/64/432070464.db2.gz HYEIOFBPYDPRKW-GFCCVEGCSA-N -1 2 307.781 3.117 20 10 DGCDLM Oc1ccc(F)cc1C[N@@H+]1CCSC[C@@H]1c1nccs1 ZINC000186662884 432619606 /nfs/dbraw/zinc/61/96/06/432619606.db2.gz OIUKRYUSRVIOKE-GFCCVEGCSA-N -1 2 310.419 3.278 20 10 DGCDLM C[N@H+](Cc1nccn1C(F)F)Cc1cc(Cl)ccc1O ZINC000154992401 620752747 /nfs/dbraw/zinc/75/27/47/620752747.db2.gz NFYSIVGRFHYRDX-UHFFFAOYSA-N -1 2 301.724 3.269 20 10 DGCDLM COC[C@H]1CCCC[N@@H+]1Cc1cc(Cl)cc(C(C)=O)c1O ZINC000307764782 655996433 /nfs/dbraw/zinc/99/64/33/655996433.db2.gz NSXJDAMYHGQMLV-CQSZACIVSA-N -1 2 311.809 3.249 20 10 DGCDLM [O-]c1c(C[N@H+](Cc2c[nH]nn2)C2CCCCC2)ccc(F)c1F ZINC001578051444 1191921322 /nfs/dbraw/zinc/92/13/22/1191921322.db2.gz MSQAZPYLRHFIQO-UHFFFAOYSA-N -1 2 322.359 3.123 20 10 DGCDLM Oc1ccc2c(c1)CC[N@@H+](Cc1c(O)ccc(F)c1Cl)C2 ZINC001237122922 1099981850 /nfs/dbraw/zinc/98/18/50/1099981850.db2.gz FPCSFLVTYIIKEF-UHFFFAOYSA-N -1 2 307.752 3.449 20 10 DGCDLM COc1cc(Cl)cc(C[N@H+]2CCC[C@@H]2c2ncc[nH]2)c1O ZINC000375358931 433436767 /nfs/dbraw/zinc/43/67/67/433436767.db2.gz ZDCQMYRNLVNSIV-GFCCVEGCSA-N -1 2 307.781 3.114 20 10 DGCDLM Oc1ccc(Br)cc1CN1CCC[C@H]1c1[nH]cc[nH+]1 ZINC000375355815 433436871 /nfs/dbraw/zinc/43/68/71/433436871.db2.gz XQKPAJSBXYMPIX-LBPRGKRZSA-N -1 2 322.206 3.215 20 10 DGCDLM COc1cccc2c1CC[N@H+](Cc1cc(F)c(F)cc1[O-])C2 ZINC001142530506 1092494650 /nfs/dbraw/zinc/49/46/50/1092494650.db2.gz IIDFZSSACQJKME-UHFFFAOYSA-N -1 2 305.324 3.237 20 10 DGCDLM C[C@@]1(c2ccc(F)cc2)C[N@@H+](Cc2cccc(F)c2[O-])CCO1 ZINC001138128729 1095897734 /nfs/dbraw/zinc/89/77/34/1095897734.db2.gz WKKYMPQDJGKBMW-SFHVURJKSA-N -1 2 319.351 3.418 20 10 DGCDLM COc1cc(O)c(C[N@@H+]2CCn3cccc3[C@H]2C)c(Cl)c1 ZINC001236802837 1099796901 /nfs/dbraw/zinc/79/69/01/1099796901.db2.gz KVDNUNJRLMDRFJ-LLVKDONJSA-N -1 2 306.793 3.433 20 10 DGCDLM CCOCC[NH+](CCOCC)Cc1c(O)ccc(F)c1Cl ZINC001237126687 1099983761 /nfs/dbraw/zinc/98/37/61/1099983761.db2.gz OUWCJNJBTCMULJ-UHFFFAOYSA-N -1 2 319.804 3.060 20 10 DGCDLM Oc1c(Cl)cc(Cl)cc1C[N@@H+]1CC[C@@H](n2cccn2)C1 ZINC000291203731 433228453 /nfs/dbraw/zinc/22/84/53/433228453.db2.gz HVHIOEBIUVTPQX-GFCCVEGCSA-N -1 2 312.200 3.343 20 10 DGCDLM CCOC(=O)C1(C)CC[NH+](Cc2cccc(Cl)c2O)CC1 ZINC000378548246 434217407 /nfs/dbraw/zinc/21/74/07/434217407.db2.gz ZOTBVWJTLPBGBD-UHFFFAOYSA-N -1 2 311.809 3.211 20 10 DGCDLM CC[C@@H]1C[N@@H+](Cc2c(O)cc(C)cc2Cl)C[C@H](C)[S@@]1=O ZINC000840948267 618620768 /nfs/dbraw/zinc/62/07/68/618620768.db2.gz NKFWKVFMQUHATD-ZBUHCNDUSA-N -1 2 315.866 3.085 20 10 DGCDLM COc1ccc(C[N@@H+](C)Cc2ccc(F)c(F)c2O)cc1F ZINC000876546489 623639743 /nfs/dbraw/zinc/63/97/43/623639743.db2.gz KZFSTUNEYJUHSY-UHFFFAOYSA-N -1 2 311.303 3.450 20 10 DGCDLM C[N@H+](Cc1cccc2c1OCO2)Cc1cc(F)c(F)cc1O ZINC001142534653 1087279587 /nfs/dbraw/zinc/27/95/87/1087279587.db2.gz QVWRPYPBZPFZOP-UHFFFAOYSA-N -1 2 307.296 3.031 20 10 DGCDLM Cc1cc(O)c(C[N@H+](C)Cc2ccon2)cc1Br ZINC001237682244 1100211769 /nfs/dbraw/zinc/21/17/69/1100211769.db2.gz OPVFHHPZLIYTIT-UHFFFAOYSA-N -1 2 311.179 3.083 20 10 DGCDLM OCc1ccc2c(c1)CC[N@@H+](Cc1c(O)ccc(F)c1Cl)C2 ZINC001237122489 1099982914 /nfs/dbraw/zinc/98/29/14/1099982914.db2.gz VBNHMHOBVBXXEW-UHFFFAOYSA-N -1 2 321.779 3.235 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCC[C@H](F)C2)cc1Br ZINC001237679260 1100213040 /nfs/dbraw/zinc/21/30/40/1100213040.db2.gz ONJVFRVYWXCZCJ-NSHDSACASA-N -1 2 302.187 3.397 20 10 DGCDLM COC(=O)[C@@H](C)[N@H+](C)Cc1cc(Cl)c(C(C)(C)C)cc1O ZINC001248883970 1105186723 /nfs/dbraw/zinc/18/67/23/1105186723.db2.gz UVPUTRXTERXXDM-SNVBAGLBSA-N -1 2 313.825 3.336 20 10 DGCDLM C[C@H]([NH2+]C[C@H](O)C(F)(F)F)c1ccc(Cl)c(Cl)c1O ZINC000273432602 130120269 /nfs/dbraw/zinc/12/02/69/130120269.db2.gz WCXGFSSMJLHHQC-XNCJUZBTSA-N -1 2 318.122 3.273 20 10 DGCDLM C[N@H+](Cc1ccns1)Cc1c(O)cccc1Br ZINC000895452752 618786576 /nfs/dbraw/zinc/78/65/76/618786576.db2.gz UXTSCRVPDAZRQW-UHFFFAOYSA-N -1 2 313.220 3.243 20 10 DGCDLM CC[N@@H+]1CCN(Cc2cc(Cl)cc(Cl)c2O)C[C@@H]1C ZINC000211380873 625242989 /nfs/dbraw/zinc/24/29/89/625242989.db2.gz XJXMFBHPXMXQQO-JTQLQIEISA-N -1 2 303.233 3.225 20 10 DGCDLM CC(=O)c1cc(F)cc(C[N@@H+](C)Cc2cnccc2C)c1O ZINC000796508037 626057167 /nfs/dbraw/zinc/05/71/67/626057167.db2.gz UCEMCKPNJLFWDJ-UHFFFAOYSA-N -1 2 302.349 3.069 20 10 DGCDLM Cc1noc([C@H]([NH2+]Cc2cc(Cl)c(F)cc2O)C(C)C)n1 ZINC001660951258 1196545277 /nfs/dbraw/zinc/54/52/77/1196545277.db2.gz BYFWWWMYMBHZMH-CYBMUJFWSA-N -1 2 313.760 3.363 20 10 DGCDLM C[N@@H+]1CCN(Cc2cc(F)c(F)cc2O)[C@@H](c2ccccc2)C1 ZINC001142502075 1092490268 /nfs/dbraw/zinc/49/02/68/1092490268.db2.gz IDEKITKQKJBKTQ-QGZVFWFLSA-N -1 2 318.367 3.159 20 10 DGCDLM Cc1cc(Br)c(O)c(C[N@@H+]2C[C@@H](F)C[C@H]2C)c1 ZINC001236662407 1099731032 /nfs/dbraw/zinc/73/10/32/1099731032.db2.gz DQFUMPRMAXQHKI-KOLCDFICSA-N -1 2 302.187 3.395 20 10 DGCDLM CC[C@@H]([NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1O)c1ccncc1 ZINC000273588295 432614448 /nfs/dbraw/zinc/61/44/48/432614448.db2.gz OKANEGXOUXJABF-IAQYHMDHSA-N -1 2 301.346 3.497 20 10 DGCDLM Oc1c(F)cc(F)cc1C[NH+]1CCC(Nc2ccccn2)CC1 ZINC000896193482 618884230 /nfs/dbraw/zinc/88/42/30/618884230.db2.gz XYUWPKCDVNCPGQ-UHFFFAOYSA-N -1 2 319.355 3.142 20 10 DGCDLM Cc1noc([C@@H]([NH2+]Cc2cc(Cl)c(F)cc2O)C(C)C)n1 ZINC001660951259 1196545059 /nfs/dbraw/zinc/54/50/59/1196545059.db2.gz BYFWWWMYMBHZMH-ZDUSSCGKSA-N -1 2 313.760 3.363 20 10 DGCDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@H](c2ccccn2)C1 ZINC001140341432 1091835983 /nfs/dbraw/zinc/83/59/83/1091835983.db2.gz NMRYTUPHUWICTB-INIZCTEOSA-N -1 2 304.777 3.014 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2C[C@@H]3C[C@@H]3[C@H](F)C2)cc1Br ZINC001237681257 1100212103 /nfs/dbraw/zinc/21/21/03/1100212103.db2.gz PZWPVUGEYYYVBX-XHVZSJERSA-N -1 2 314.198 3.253 20 10 DGCDLM OCC[N@H+](Cc1cccs1)Cc1cc(F)cc(Cl)c1O ZINC001237813073 1100255466 /nfs/dbraw/zinc/25/54/66/1100255466.db2.gz KKYMZOOGJMBJLF-UHFFFAOYSA-N -1 2 315.797 3.241 20 10 DGCDLM Oc1c(F)cc(Cl)cc1C[N@@H+]1CC[C@H](Oc2ccccn2)C1 ZINC000775726618 623319353 /nfs/dbraw/zinc/31/93/53/623319353.db2.gz XMMJYDYJBLBXHK-ZDUSSCGKSA-N -1 2 322.767 3.233 20 10 DGCDLM Cc1nnc(C2CC[NH+](Cc3cccc(Cl)c3O)CC2)o1 ZINC001231914431 1097892435 /nfs/dbraw/zinc/89/24/35/1097892435.db2.gz LKDFRAWLANKKOB-UHFFFAOYSA-N -1 2 307.781 3.117 20 10 DGCDLM Oc1c(F)cc(Cl)cc1C[N@@H+]1CC[C@H](Oc2ccncc2)C1 ZINC001237621850 1100191640 /nfs/dbraw/zinc/19/16/40/1100191640.db2.gz GZJKQVKQHLORRT-AWEZNQCLSA-N -1 2 322.767 3.233 20 10 DGCDLM OC[C@@H]1c2ccccc2CC[N@H+]1Cc1cccc(Cl)c1O ZINC000180282061 432082817 /nfs/dbraw/zinc/08/28/17/432082817.db2.gz IDBPAJHFPWKNTH-MRXNPFEDSA-N -1 2 303.789 3.137 20 10 DGCDLM Oc1c(Br)cc(F)cc1C[N@@H+]1CCC2(CC2)C1 ZINC001235293337 1098946383 /nfs/dbraw/zinc/94/63/83/1098946383.db2.gz HTLGBIMSMZNZGV-UHFFFAOYSA-N -1 2 300.171 3.280 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCOCC2(C)C)cc1Br ZINC001237678659 1100212282 /nfs/dbraw/zinc/21/22/82/1100212282.db2.gz KRNWWYPZRQGZQC-UHFFFAOYSA-N -1 2 314.223 3.074 20 10 DGCDLM CCC[N@H+](Cc1cc(F)c(F)cc1[O-])[C@H](CC)C(=O)OCC ZINC001308685841 1111460679 /nfs/dbraw/zinc/46/06/79/1111460679.db2.gz JGNYPJYAKYILFL-CQSZACIVSA-N -1 2 315.360 3.224 20 10 DGCDLM COc1c(C)c[nH+]c(C[N@@H+](C)Cc2cc(F)ccc2O)c1C ZINC000183782664 432325761 /nfs/dbraw/zinc/32/57/61/432325761.db2.gz HGSSZEDUEZYWHL-UHFFFAOYSA-N -1 2 304.365 3.184 20 10 DGCDLM CC[C@H]1CO[C@@H](C)C[N@@H+]1Cc1cc(Br)ccc1O ZINC000131503345 626645739 /nfs/dbraw/zinc/64/57/39/626645739.db2.gz XANRBDOJSYMPJW-GWCFXTLKSA-N -1 2 314.223 3.154 20 10 DGCDLM CC[C@H]1CO[C@H](C)C[N@@H+]1Cc1cc(Br)ccc1O ZINC000131502938 626645795 /nfs/dbraw/zinc/64/57/95/626645795.db2.gz XANRBDOJSYMPJW-MFKMUULPSA-N -1 2 314.223 3.154 20 10 DGCDLM CC[C@H]1C[N@@H+](Cc2cc(Cl)cc(C(C)=O)c2O)CCCO1 ZINC000281226235 433273774 /nfs/dbraw/zinc/27/37/74/433273774.db2.gz BZBGRRKNLVABNR-AWEZNQCLSA-N -1 2 311.809 3.249 20 10 DGCDLM Oc1c(Cl)cc(F)cc1C[N@@H+]1CC[C@H](Oc2cccnc2)C1 ZINC001237812778 1100254886 /nfs/dbraw/zinc/25/48/86/1100254886.db2.gz HNRMFDWDFFWBAA-AWEZNQCLSA-N -1 2 322.767 3.233 20 10 DGCDLM OC[C@H]1c2ccccc2CC[N@H+]1Cc1cccc(Cl)c1O ZINC000180282078 432082493 /nfs/dbraw/zinc/08/24/93/432082493.db2.gz IDBPAJHFPWKNTH-INIZCTEOSA-N -1 2 303.789 3.137 20 10 DGCDLM Oc1ccccc1C[N@H+](Cc1cscn1)C[C@@H]1CCCO1 ZINC000176799392 432554249 /nfs/dbraw/zinc/55/42/49/432554249.db2.gz NUJUXTXEAMFPTN-HNNXBMFYSA-N -1 2 304.415 3.030 20 10 DGCDLM CN1CC[N@H+](Cc2ccc(F)c(F)c2O)Cc2ccccc21 ZINC001663903921 1196956432 /nfs/dbraw/zinc/95/64/32/1196956432.db2.gz UPGIUHNZUCDZRL-UHFFFAOYSA-N -1 2 304.340 3.122 20 10 DGCDLM Cc1ncccc1C[N@@H+](C)Cc1c(O)cccc1Br ZINC001140103943 1081842485 /nfs/dbraw/zinc/84/24/85/1081842485.db2.gz VDFZPBPBGSNDPK-UHFFFAOYSA-N -1 2 321.218 3.490 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCO[C@](C)(C(F)F)C2)cc1Cl ZINC001330434200 1104551394 /nfs/dbraw/zinc/55/13/94/1104551394.db2.gz HQHSZXYXKGBBRI-AWEZNQCLSA-N -1 2 305.752 3.210 20 10 DGCDLM CC[C@@H]([NH2+]C1(c2ncccn2)CCC1)c1ccc(F)cc1O ZINC000883311514 626642377 /nfs/dbraw/zinc/64/23/77/626642377.db2.gz CGIFJZXFZGTPKP-CQSZACIVSA-N -1 2 301.365 3.441 20 10 DGCDLM Oc1c(F)cc(F)cc1C[N@@H+](Cc1ccco1)C[C@H]1CCCO1 ZINC001334343244 1178751433 /nfs/dbraw/zinc/75/14/33/1178751433.db2.gz VJSWAMGNBYTLLQ-OAHLLOKOSA-N -1 2 323.339 3.445 20 10 DGCDLM COc1cc(O)c(C[N@@H+]2CCc3nc(C)sc3C2)c(Cl)c1 ZINC001236802894 1099797169 /nfs/dbraw/zinc/79/71/69/1099797169.db2.gz LCOVTQMJAYEYQG-UHFFFAOYSA-N -1 2 324.833 3.377 20 10 DGCDLM COc1ccc(C[N@@H+]2CC[C@@H](C(F)(F)F)C2)c(O)c1Cl ZINC001236812583 1099802992 /nfs/dbraw/zinc/80/29/92/1099802992.db2.gz ZOMAMBGPIHWOLV-SECBINFHSA-N -1 2 309.715 3.438 20 10 DGCDLM Oc1ccccc1C[N@H+](Cc1cscn1)C[C@H]1CCCO1 ZINC000176799407 432553610 /nfs/dbraw/zinc/55/36/10/432553610.db2.gz NUJUXTXEAMFPTN-OAHLLOKOSA-N -1 2 304.415 3.030 20 10 DGCDLM COCc1nc(C[NH2+]Cc2cc(Cl)c(F)cc2O)cs1 ZINC000293975443 433950017 /nfs/dbraw/zinc/95/00/17/433950017.db2.gz QXJSVSLCQOQKCR-UHFFFAOYSA-N -1 2 316.785 3.077 20 10 DGCDLM Oc1cccc(Br)c1C[N@@H+]1CCc2ncccc2C1 ZINC001140101298 1081840644 /nfs/dbraw/zinc/84/06/44/1081840644.db2.gz QIQBUGAKJLZMBX-UHFFFAOYSA-N -1 2 319.202 3.108 20 10 DGCDLM Oc1cc(Cl)ccc1C[N@H+]1CCc2cnc(C3CC3)nc2C1 ZINC001140468800 1091878947 /nfs/dbraw/zinc/87/89/47/1091878947.db2.gz YDTRZJVIOQCTNM-UHFFFAOYSA-N -1 2 315.804 3.271 20 10 DGCDLM C[N@@H+]1CCN(Cc2cc(F)c(F)cc2O)[C@H](c2ccccc2)C1 ZINC001142502074 1092489729 /nfs/dbraw/zinc/48/97/29/1092489729.db2.gz IDEKITKQKJBKTQ-KRWDZBQOSA-N -1 2 318.367 3.159 20 10 DGCDLM Oc1ccc(F)c(F)c1C[N@@H+]1C[C@@H](CF)[C@H](C(F)(F)F)C1 ZINC001233332480 1098290400 /nfs/dbraw/zinc/29/04/00/1098290400.db2.gz MJUMHEGIOCHUKJ-VXNVDRBHSA-N -1 2 313.241 3.250 20 10 DGCDLM Cc1cc(Br)c(O)c(C[N@@H+]2C[C@H](F)C[C@H]2C)c1 ZINC001236662408 1099729567 /nfs/dbraw/zinc/72/95/67/1099729567.db2.gz DQFUMPRMAXQHKI-MWLCHTKSSA-N -1 2 302.187 3.395 20 10 DGCDLM Oc1ccc(Cl)c(F)c1C[NH+]1CCC(n2cc[nH+]c2)CC1 ZINC000191284865 432245928 /nfs/dbraw/zinc/24/59/28/432245928.db2.gz FSPSXZOLZDEFBR-UHFFFAOYSA-N -1 2 309.772 3.218 20 10 DGCDLM CC[C@@H]1C[N@@H+](Cc2c(O)cc(C)cc2Cl)C[C@@H](C)[S@@]1=O ZINC000840948244 618620966 /nfs/dbraw/zinc/62/09/66/618620966.db2.gz NKFWKVFMQUHATD-HTGLOVNISA-N -1 2 315.866 3.085 20 10 DGCDLM Oc1ccc2c(c1)OCC[N@H+](Cc1ccc(Cl)cc1O)C2 ZINC001560826568 1189389039 /nfs/dbraw/zinc/38/90/39/1189389039.db2.gz QTZLKOOGOQSNLV-UHFFFAOYSA-N -1 2 305.761 3.146 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCCC(=O)CC2)cc1Br ZINC001237678807 1100212172 /nfs/dbraw/zinc/21/21/72/1100212172.db2.gz CQTGBYMZUAYBGR-UHFFFAOYSA-N -1 2 312.207 3.018 20 10 DGCDLM Cn1ncc2c1CCC[C@H]2[N@H+](C)Cc1cccc(Cl)c1O ZINC000180640949 432093606 /nfs/dbraw/zinc/09/36/06/432093606.db2.gz BRSMTQTYQLGGPA-CQSZACIVSA-N -1 2 305.809 3.289 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCO[C@@](C)(C(F)F)C2)c(Cl)c1 ZINC001334057732 1178713886 /nfs/dbraw/zinc/71/38/86/1178713886.db2.gz LIDGSPNKDMXVFJ-CQSZACIVSA-N -1 2 305.752 3.210 20 10 DGCDLM CC(C)(C)OC(=O)[C@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1O ZINC001205411791 1099893336 /nfs/dbraw/zinc/89/33/36/1099893336.db2.gz OLIFFMWDRWJYFG-CYBMUJFWSA-N -1 2 311.809 3.352 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1Br ZINC001237675970 1100210947 /nfs/dbraw/zinc/21/09/47/1100210947.db2.gz DHQOIDWHVADTKF-PHIMTYICSA-N -1 2 314.223 3.072 20 10 DGCDLM Oc1ccc(Br)cc1CN1CCC[C@@H]1c1[nH]cc[nH+]1 ZINC000375355814 433436393 /nfs/dbraw/zinc/43/63/93/433436393.db2.gz XQKPAJSBXYMPIX-GFCCVEGCSA-N -1 2 322.206 3.215 20 10 DGCDLM COCC[N@@H+](Cc1ccc(C)o1)Cc1cc(F)cc(F)c1O ZINC000894068185 618703889 /nfs/dbraw/zinc/70/38/89/618703889.db2.gz QVJCTFFNTRETHT-UHFFFAOYSA-N -1 2 311.328 3.220 20 10 DGCDLM C[C@@H]1CSCC[N@@H+]1Cc1cccc(Br)c1O ZINC000179664086 655911003 /nfs/dbraw/zinc/91/10/03/655911003.db2.gz QTWWDVWLRNPXTH-SECBINFHSA-N -1 2 302.237 3.092 20 10 DGCDLM CC(=O)c1cc(F)cc(C[N@H+](Cc2ccoc2)C2CC2)c1O ZINC000934004462 661672848 /nfs/dbraw/zinc/67/28/48/661672848.db2.gz LWQOWDXLUYCUSN-UHFFFAOYSA-N -1 2 303.333 3.492 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCO[C@](C)(C(F)F)C2)c(Cl)c1 ZINC001334057730 1178714241 /nfs/dbraw/zinc/71/42/41/1178714241.db2.gz LIDGSPNKDMXVFJ-AWEZNQCLSA-N -1 2 305.752 3.210 20 10 DGCDLM COC(=O)[C@H](C(C)C)[N@@H+](C)Cc1cc(Cl)c(Cl)cc1[O-] ZINC001236799257 1089902691 /nfs/dbraw/zinc/90/26/91/1089902691.db2.gz MZHDHABHRRHLAS-ZDUSSCGKSA-N -1 2 320.216 3.328 20 10 DGCDLM CCC[N@H+](Cc1cc(F)c(F)cc1[O-])[C@@H](CC)C(=O)OCC ZINC001308685840 1111460766 /nfs/dbraw/zinc/46/07/66/1111460766.db2.gz JGNYPJYAKYILFL-AWEZNQCLSA-N -1 2 315.360 3.224 20 10 DGCDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@H](c2ccncc2)C1 ZINC001140341683 1091835755 /nfs/dbraw/zinc/83/57/55/1091835755.db2.gz BYXHNZLJLZIZQQ-INIZCTEOSA-N -1 2 304.777 3.014 20 10 DGCDLM COc1cc2c(cn1)CC[N@@H+](Cc1ccc(Cl)cc1O)C2 ZINC001140468363 1091878298 /nfs/dbraw/zinc/87/82/98/1091878298.db2.gz IHYUYKSTZIUQQG-UHFFFAOYSA-N -1 2 304.777 3.008 20 10 DGCDLM CC(C)(C)OC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(Cl)cc1O ZINC001140466979 1091879512 /nfs/dbraw/zinc/87/95/12/1091879512.db2.gz OLIFFMWDRWJYFG-ZDUSSCGKSA-N -1 2 311.809 3.352 20 10 DGCDLM COCC[N@@H+](Cc1cccs1)Cc1ccc(F)c(F)c1O ZINC000876547236 623639685 /nfs/dbraw/zinc/63/96/85/623639685.db2.gz LWFLWEVURQASLQ-UHFFFAOYSA-N -1 2 313.369 3.381 20 10 DGCDLM CC[C@@H]1CO[C@H](C)C[N@@H+]1Cc1cc(Br)ccc1O ZINC000131502739 626646105 /nfs/dbraw/zinc/64/61/05/626646105.db2.gz XANRBDOJSYMPJW-ZWNOBZJWSA-N -1 2 314.223 3.154 20 10 DGCDLM COC(=O)c1ccc([O-])c([C@H](C)[NH2+][C@H](C)c2cscn2)c1 ZINC000850511336 632175318 /nfs/dbraw/zinc/17/53/18/632175318.db2.gz CHLFDHNLUMEDBN-VHSXEESVSA-N -1 2 306.387 3.047 20 10 DGCDLM CCC1(NC(=O)OC(C)(C)C)C[NH+](Cc2cccc(F)c2O)C1 ZINC001138129732 1095897903 /nfs/dbraw/zinc/89/79/03/1095897903.db2.gz UBUXOUQUAYXXLS-UHFFFAOYSA-N -1 2 324.396 3.020 20 10 DGCDLM OCC[N@H+](Cc1ccccc1)Cc1cc(F)cc(Cl)c1O ZINC001237811023 1100256233 /nfs/dbraw/zinc/25/62/33/1100256233.db2.gz UWYJGSZULGISOX-UHFFFAOYSA-N -1 2 309.768 3.179 20 10 DGCDLM COC(=O)[C@H](C)[N@H+](C)Cc1cc(Cl)c(C(C)(C)C)cc1O ZINC001248883969 1105186741 /nfs/dbraw/zinc/18/67/41/1105186741.db2.gz UVPUTRXTERXXDM-JTQLQIEISA-N -1 2 313.825 3.336 20 10 DGCDLM CC[C@@H]1CO[C@@H](C)C[N@@H+]1Cc1cc(Br)ccc1O ZINC000131503137 626646145 /nfs/dbraw/zinc/64/61/45/626646145.db2.gz XANRBDOJSYMPJW-GXFFZTMASA-N -1 2 314.223 3.154 20 10 DGCDLM COC(=O)c1ccc([O-])c([C@H](C)[NH2+][C@@H](C)c2cscn2)c1 ZINC000850511335 632175478 /nfs/dbraw/zinc/17/54/78/632175478.db2.gz CHLFDHNLUMEDBN-UWVGGRQHSA-N -1 2 306.387 3.047 20 10 DGCDLM C[C@@H]1C[N@H+](Cc2cc(Cl)ccc2O)C[C@](C)(C(F)F)O1 ZINC000698930095 1087708835 /nfs/dbraw/zinc/70/88/35/1087708835.db2.gz YRDBZNBOBKENDQ-YMTOWFKASA-N -1 2 305.752 3.290 20 10 DGCDLM Cc1ccc(CN2CC[NH+](Cc3cccc(F)c3O)CC2)cc1 ZINC001138127625 1095899147 /nfs/dbraw/zinc/89/91/47/1095899147.db2.gz IHSQPOQBYLAMGW-UHFFFAOYSA-N -1 2 314.404 3.158 20 10 DGCDLM Oc1ccc(F)cc1C[N@@H+]1CCSC[C@H]1c1nccs1 ZINC000186662906 432619829 /nfs/dbraw/zinc/61/98/29/432619829.db2.gz OIUKRYUSRVIOKE-LBPRGKRZSA-N -1 2 310.419 3.278 20 10 DGCDLM COc1cc(Cl)cc(C[N@H+]2CCC[C@H]2c2ncc[nH]2)c1O ZINC000375358932 433441217 /nfs/dbraw/zinc/44/12/17/433441217.db2.gz ZDCQMYRNLVNSIV-LBPRGKRZSA-N -1 2 307.781 3.114 20 10 DGCDLM Cc1cc(Br)c(O)c(C[NH+]2CCSCC2)c1 ZINC000781898235 624166685 /nfs/dbraw/zinc/16/66/85/624166685.db2.gz VYNVQTPLGRLBRU-UHFFFAOYSA-N -1 2 302.237 3.012 20 10 DGCDLM COc1ccc(C[N@@H+]2CC[C@H](C(F)(F)F)C2)c(O)c1Cl ZINC001236812588 1099802638 /nfs/dbraw/zinc/80/26/38/1099802638.db2.gz ZOMAMBGPIHWOLV-VIFPVBQESA-N -1 2 309.715 3.438 20 10 DGCDLM Cc1nc2sccn2c1C[N@@H+](C)Cc1cc(F)cc(F)c1O ZINC000893994674 618688386 /nfs/dbraw/zinc/68/83/86/618688386.db2.gz CMQXRKHEEOCSGN-UHFFFAOYSA-N -1 2 323.368 3.320 20 10 DGCDLM COc1ccc2c(c1)CC[N@H+](Cc1cc(F)cc(F)c1O)C2 ZINC001182910706 1083838576 /nfs/dbraw/zinc/83/85/76/1083838576.db2.gz PGRYXBFHJFNTKX-UHFFFAOYSA-N -1 2 305.324 3.237 20 10 DGCDLM C[N@H+](Cc1cnc2ccccn12)Cc1c(O)cccc1Cl ZINC001140338144 1091833629 /nfs/dbraw/zinc/83/36/29/1091833629.db2.gz XAISPNVCMGVDAS-UHFFFAOYSA-N -1 2 301.777 3.325 20 10 DGCDLM Cc1cc(O)c(C[N@@H+]2CCC[C@@H](F)C2)cc1Br ZINC001237679258 1100212408 /nfs/dbraw/zinc/21/24/08/1100212408.db2.gz ONJVFRVYWXCZCJ-LLVKDONJSA-N -1 2 302.187 3.397 20 10 DGCDLM Cc1noc([C@H]2CCC[N@H+](Cc3cccc(Cl)c3O)C2)n1 ZINC000179755860 432070229 /nfs/dbraw/zinc/07/02/29/432070229.db2.gz HYEIOFBPYDPRKW-LBPRGKRZSA-N -1 2 307.781 3.117 20 10 DGCDLM Cn1cccc1C[N@H+](C)Cc1c(O)cccc1Br ZINC000862246981 619107371 /nfs/dbraw/zinc/10/73/71/619107371.db2.gz FDIUDPQLKGLKOH-UHFFFAOYSA-N -1 2 309.207 3.125 20 10 DGCDLM C[N@@H+](Cc1ccc2c(c1)OCO2)Cc1ccc(F)c(F)c1O ZINC000876547067 623639845 /nfs/dbraw/zinc/63/98/45/623639845.db2.gz GXLHMLFAGQAMME-UHFFFAOYSA-N -1 2 307.296 3.031 20 10 DGCDLM COc1ccc2c(c1)OCC[N@@H+](Cc1c(O)cccc1Cl)C2 ZINC000802659863 626565819 /nfs/dbraw/zinc/56/58/19/626565819.db2.gz YGKAOMHHRNHGDO-UHFFFAOYSA-N -1 2 319.788 3.449 20 10 DGCDLM Cc1ccnc(N2CC[NH+](Cc3ccc(Cl)cc3O)CC2)c1 ZINC001140466642 1091878052 /nfs/dbraw/zinc/87/80/52/1091878052.db2.gz JAXUSMRSTZUUMZ-UHFFFAOYSA-N -1 2 317.820 3.071 20 10 DGCDLM COc1cc2c(cc1OC)C[NH+](Cc1cccc(F)c1O)C2 ZINC001138130771 1095897520 /nfs/dbraw/zinc/89/75/20/1095897520.db2.gz HNBQQQCEFZJNCJ-UHFFFAOYSA-N -1 2 303.333 3.064 20 10 DGCDLM CC[C@@H]([NH2+][C@@H](C)C(=O)NC(C)(C)C)c1cccc(Cl)c1O ZINC000287559369 434395865 /nfs/dbraw/zinc/39/58/65/434395865.db2.gz GEJPOJXNICYJRW-GXFFZTMASA-N -1 2 312.841 3.390 20 10 DGCDLM CC[C@@H]1C[N@@H+](Cc2c(O)cc(C)cc2Cl)C[C@H](C)[S@]1=O ZINC000840948284 618621002 /nfs/dbraw/zinc/62/10/02/618621002.db2.gz NKFWKVFMQUHATD-XXRNEEKGSA-N -1 2 315.866 3.085 20 10 DGCDLM Oc1c(F)cc(Cl)cc1C[NH+]1CCC(O)(C2CCC2)CC1 ZINC000897036072 619005221 /nfs/dbraw/zinc/00/52/21/619005221.db2.gz HVQCPOLNMMUSNB-UHFFFAOYSA-N -1 2 313.800 3.312 20 10 DGCDLM Oc1ccc(Cl)c(F)c1C[NH2+]Cc1cnc2n1CCCC2 ZINC000376757548 433814203 /nfs/dbraw/zinc/81/42/03/433814203.db2.gz IOVQHHYMNDYAEN-UHFFFAOYSA-N -1 2 309.772 3.007 20 10 DGCDLM CC(C)c1c[nH]c(C[NH2+]Cc2cccc(Br)c2O)n1 ZINC000894571391 618389144 /nfs/dbraw/zinc/38/91/44/618389144.db2.gz PYWYILIYNOETIV-UHFFFAOYSA-N -1 2 324.222 3.291 20 10 DGCDLM Oc1c(F)cc(F)cc1C[N@@H+](Cc1ccco1)C[C@@H]1CCCO1 ZINC001334343243 1178751489 /nfs/dbraw/zinc/75/14/89/1178751489.db2.gz VJSWAMGNBYTLLQ-HNNXBMFYSA-N -1 2 323.339 3.445 20 10 DGCDLM Oc1cc2c(cc1O)C[N@@H+](Cc1cccc(Cl)c1O)CCC2 ZINC001231914492 1097892162 /nfs/dbraw/zinc/89/21/62/1097892162.db2.gz MWHUFHPNORWRLP-UHFFFAOYSA-N -1 2 319.788 3.405 20 10 DGCDLM Cc1cc(Br)c(O)c(C[N@@H+]2C[C@@H](C)[C@@H](F)C2)c1 ZINC001236662244 1099729512 /nfs/dbraw/zinc/72/95/12/1099729512.db2.gz AXSKPFDVECOTCC-SKDRFNHKSA-N -1 2 302.187 3.253 20 10 DGCDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@@H](c2ccccn2)C1 ZINC001140341433 1091834991 /nfs/dbraw/zinc/83/49/91/1091834991.db2.gz NMRYTUPHUWICTB-MRXNPFEDSA-N -1 2 304.777 3.014 20 10 DGCDLM CSc1ncc2c(n1)C[N@@H+](Cc1c(O)cccc1Cl)CC2 ZINC001140342236 1091835423 /nfs/dbraw/zinc/83/54/23/1091835423.db2.gz ZLVYHDPTCMZXQG-UHFFFAOYSA-N -1 2 321.833 3.116 20 10 DGCDLM CC(=O)c1cc(F)cc(C[NH+]2CC(C)(C)OC(C)(C)C2)c1O ZINC000189650837 661986497 /nfs/dbraw/zinc/98/64/97/661986497.db2.gz GDJJUKJDMLFAIE-UHFFFAOYSA-N -1 2 309.381 3.123 20 10 DGCDLM Oc1cc(F)c(F)cc1C[NH2+]Cc1c(F)cc(F)cc1F ZINC001207502158 1091993839 /nfs/dbraw/zinc/99/38/39/1091993839.db2.gz QLDNPUNAORPTCU-UHFFFAOYSA-N -1 2 303.230 3.378 20 10 DGCDLM Cc1cc(O)c(C[N@H+]2C[C@@H](C)OC[C@H]2C)cc1Br ZINC001237680248 1100212539 /nfs/dbraw/zinc/21/25/39/1100212539.db2.gz AYFAPCCEKBXFTB-GHMZBOCLSA-N -1 2 314.223 3.072 20 10 DGCDLM CC[C@H]([NH2+]C1(c2ncccn2)CCC1)c1ccc(F)cc1O ZINC000883311513 626642332 /nfs/dbraw/zinc/64/23/32/626642332.db2.gz CGIFJZXFZGTPKP-AWEZNQCLSA-N -1 2 301.365 3.441 20 10 DGCDLM COC[C@@H]1CCCC[N@@H+]1Cc1cc(Cl)cc(C(C)=O)c1O ZINC000307764781 655996642 /nfs/dbraw/zinc/99/66/42/655996642.db2.gz NSXJDAMYHGQMLV-AWEZNQCLSA-N -1 2 311.809 3.249 20 10 DGCDLM C[C@H]([NH2+]C[C@@H](O)C(F)(F)F)c1ccc(Cl)c(Cl)c1O ZINC000273432606 130120794 /nfs/dbraw/zinc/12/07/94/130120794.db2.gz WCXGFSSMJLHHQC-YLWLKBPMSA-N -1 2 318.122 3.273 20 10 DGCDLM CC[C@@H]1C[N@@H+](Cc2cc(Cl)cc(C(C)=O)c2O)CCCO1 ZINC000281226238 433275042 /nfs/dbraw/zinc/27/50/42/433275042.db2.gz BZBGRRKNLVABNR-CQSZACIVSA-N -1 2 311.809 3.249 20 10 DGCDLM