smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc(C(=O)[O-])c1NC(=O)c1cccc(Cl)c1O ZINC001597594843 988434058 /nfs/dbraw/zinc/43/40/58/988434058.db2.gz XFYBHJYXXLOTTR-UHFFFAOYSA-N -1 2 319.744 3.559 20 0 DHADLM O[C@@H]1c2ccccc2CC[C@H]1Nc1cc([S-])cc(S)c1 ZINC001169630643 1022478940 /nfs/dbraw/zinc/47/89/40/1022478940.db2.gz PCMIUDVRTMVZIU-HZPDHXFCSA-N -1 2 303.452 3.724 20 0 DHADLM O[C@H]1c2ccccc2CC[C@@H]1Nc1cc([S-])cc(S)c1 ZINC001169630641 1022479388 /nfs/dbraw/zinc/47/93/88/1022479388.db2.gz PCMIUDVRTMVZIU-HOTGVXAUSA-N -1 2 303.452 3.724 20 0 DHADLM Oc1ccc(F)cc1C[N@H+]1CCO[C@H](c2ccccc2Cl)C1 ZINC000180072429 1022108509 /nfs/dbraw/zinc/10/85/09/1022108509.db2.gz CNXUSURXTNDZCA-KRWDZBQOSA-N -1 2 321.779 3.758 20 0 DHADLM COc1cc2c(cc1F)CC[C@H]2[NH2+]Cc1c(F)ccc(O)c1F ZINC000353360078 1025039884 /nfs/dbraw/zinc/03/98/84/1025039884.db2.gz FOXGYFWYQVAPTN-CQSZACIVSA-N -1 2 323.314 3.595 20 0 DHADLM C[C@H](Nc1cc([S-])cc(S)c1)[C@H](O)c1cccc(O)c1 ZINC001170678676 1027303379 /nfs/dbraw/zinc/30/33/79/1027303379.db2.gz USAFMPOCBJXMBY-VFZGTOFNSA-N -1 2 307.440 3.504 20 0 DHADLM CCOC(=O)[C@H](CC(C)(C)F)Nc1cc([S-])cc(S)c1 ZINC001170793458 1028556570 /nfs/dbraw/zinc/55/65/70/1028556570.db2.gz YOJVRZBDDRMHST-LBPRGKRZSA-N -1 2 317.451 3.746 20 0 DHADLM CCC[C@@H](C)[C@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234335023 1038104282 /nfs/dbraw/zinc/10/42/82/1038104282.db2.gz JMDWKJPLLDSVLE-RISCZKNCSA-N -1 2 302.307 3.752 20 0 DHADLM CCC[C@@H](C)[C@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234335023 1038104287 /nfs/dbraw/zinc/10/42/87/1038104287.db2.gz JMDWKJPLLDSVLE-RISCZKNCSA-N -1 2 302.307 3.752 20 0 DHADLM Oc1cccc(C[N@@H+]2CCc3ccsc3C2)c1Br ZINC000459340992 339022891 /nfs/dbraw/zinc/02/28/91/339022891.db2.gz FXBNGIIWABSJSU-UHFFFAOYSA-N -1 2 324.243 3.775 20 0 DHADLM CC[N@@H+](C)[C@@H](C(=O)Nc1cccc(Cl)c1O)c1ccccc1 ZINC000172109307 1016643241 /nfs/dbraw/zinc/64/32/41/1016643241.db2.gz JECDFSDEZCGIDH-OAHLLOKOSA-N -1 2 318.804 3.677 20 0 DHADLM [S-]c1cc(S)cc(NCc2ccc(-c3ncon3)cc2)c1 ZINC001167097822 1013000313 /nfs/dbraw/zinc/00/03/13/1013000313.db2.gz UXHPWWNXKBOOEI-UHFFFAOYSA-N -1 2 315.423 3.926 20 0 DHADLM Cc1cc(=O)[nH]c([C@@H](C)[NH2+][C@@H](c2ccccc2F)C(C)C)n1 ZINC000661484063 1023615121 /nfs/dbraw/zinc/61/51/21/1023615121.db2.gz JNQHXMLPRRABLP-MLGOLLRUSA-N -1 2 303.381 3.678 20 0 DHADLM Oc1cc(F)c(C[N@@H+]2CC[C@H](c3ccccc3F)C2)c(F)c1 ZINC001144554767 1031702061 /nfs/dbraw/zinc/70/20/61/1031702061.db2.gz GZRRPXHRVFGXQO-NSHDSACASA-N -1 2 307.315 3.799 20 0 DHADLM CC(C)(CC(=O)[O-])CC(=O)Nc1cc(Cl)cc(Cl)c1O ZINC001590635499 990323067 /nfs/dbraw/zinc/32/30/67/990323067.db2.gz SJDHCIKESQPLAM-UHFFFAOYSA-N -1 2 320.172 3.529 20 0 DHADLM O=c1cc(C[N@@H+]2CCC3(CCC3)C2)c2cc(Cl)c(O)cc2o1 ZINC000285266307 131153045 /nfs/dbraw/zinc/15/30/45/131153045.db2.gz ZYXWYKYHIICBAR-UHFFFAOYSA-N -1 2 319.788 3.528 20 0 DHADLM COc1ccc2cc([C@H](C)C(=O)Nc3cc[nH+]cc3O)ccc2c1 ZINC000109890872 332285249 /nfs/dbraw/zinc/28/52/49/332285249.db2.gz FGQGAKGYSXDEGJ-LBPRGKRZSA-N -1 2 322.364 3.691 20 0 DHADLM O=C([O-])CCN(C(=O)CCCC1CCCC1)c1cccc(F)c1 ZINC000833231275 600975121 /nfs/dbraw/zinc/97/51/21/600975121.db2.gz MCNJRGFANGGBOV-UHFFFAOYSA-N -1 2 321.392 3.994 20 0 DHADLM O=C1CCC2(CCC(CNc3cc([S-])cc(S)c3)CC2)N1 ZINC001169295436 1022348809 /nfs/dbraw/zinc/34/88/09/1022348809.db2.gz AUQZVPUXHIQLOV-UHFFFAOYSA-N -1 2 322.499 3.515 20 0 DHADLM OC[C@H](CNc1cc([S-])cc(S)c1)Cc1ccccc1 ZINC001169905669 1022586835 /nfs/dbraw/zinc/58/68/35/1022586835.db2.gz SOUFJUDDTRYQLJ-ZDUSSCGKSA-N -1 2 305.468 3.527 20 0 DHADLM Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CCC[C@@](F)(c3ccccc3)C2)n1 ZINC001197076760 1036681199 /nfs/dbraw/zinc/68/11/99/1036681199.db2.gz HCIAEUTVTQRQBA-KSSFIOAISA-N -1 2 315.392 3.512 20 0 DHADLM O=c1cc(C[N@@H+]2CC[C@@H]2c2ccc(Cl)cc2)nc(C2CC2)[nH]1 ZINC000459352298 339023787 /nfs/dbraw/zinc/02/37/87/339023787.db2.gz HGTQMNIZQQARKV-OAHLLOKOSA-N -1 2 315.804 3.660 20 0 DHADLM Oc1cc(F)c(C[N@@H+]2CC[C@@H](c3ccccc3F)C2)c(F)c1 ZINC001144554766 1031701081 /nfs/dbraw/zinc/70/10/81/1031701081.db2.gz GZRRPXHRVFGXQO-LLVKDONJSA-N -1 2 307.315 3.799 20 0 DHADLM Cc1cc[nH+]c(C(C)C)c1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176238950 1035229963 /nfs/dbraw/zinc/22/99/63/1035229963.db2.gz VRXOAJJKNHEGLP-UHFFFAOYSA-N -1 2 314.341 3.653 20 0 DHADLM C[C@H](c1cc(F)ccc1F)[N@@H+](C)Cc1cc(=O)[nH]c(C2CC2)n1 ZINC000459309800 339020886 /nfs/dbraw/zinc/02/08/86/339020886.db2.gz VXTSBUTVBZBNFW-SNVBAGLBSA-N -1 2 319.355 3.531 20 0 DHADLM CC(C)c1ccc([C@@H](C)[N@@H+]2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000564151500 1028326447 /nfs/dbraw/zinc/32/64/47/1028326447.db2.gz GWINGVVUXRJQBO-CZUORRHYSA-N -1 2 314.433 3.574 20 0 DHADLM C[C@@H]([NH2+]Cc1cc(O)cc(F)c1)c1nccn1-c1ccccc1 ZINC000367392584 1018456024 /nfs/dbraw/zinc/45/60/24/1018456024.db2.gz ROFIRLBBXKHDFM-CYBMUJFWSA-N -1 2 311.360 3.568 20 0 DHADLM O=c1c(Nc2cc([S-])cc(S)c2)cccn1CC1CC1 ZINC001169454099 1022412287 /nfs/dbraw/zinc/41/22/87/1022412287.db2.gz BVMALKCKRBSNMP-UHFFFAOYSA-N -1 2 304.440 3.579 20 0 DHADLM COC[C@@H]([NH2+]Cc1c(O)ccc(Cl)c1F)c1ccc(C)o1 ZINC000191266836 1029340140 /nfs/dbraw/zinc/34/01/40/1029340140.db2.gz GFRUXRNRSZJZRS-GFCCVEGCSA-N -1 2 313.756 3.563 20 0 DHADLM C[C@H]1CCC[N@@H+](Cc2c(Br)ccc(O)c2F)C1 ZINC001238303827 1017062054 /nfs/dbraw/zinc/06/20/54/1017062054.db2.gz AREVVGDBHRRVQA-VIFPVBQESA-N -1 2 302.187 3.526 20 0 DHADLM CCOc1ccccc1[C@H](CC)[NH2+][C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192726623 1020374351 /nfs/dbraw/zinc/37/43/51/1020374351.db2.gz XLHKEXBNPJBDHX-HIFRSBDPSA-N -1 2 315.417 3.691 20 0 DHADLM CC(C)=CCC/C(C)=C/CNc1ccc([P@@](=O)([O-])O)cc1 ZINC001169135620 1022262985 /nfs/dbraw/zinc/26/29/85/1022262985.db2.gz BUSADXCEJPLMJG-SDNWHVSQSA-N -1 2 309.346 3.594 20 0 DHADLM CC(C)=CCC/C(C)=C/CNc1ccc([P@](=O)([O-])O)cc1 ZINC001169135620 1022262992 /nfs/dbraw/zinc/26/29/92/1022262992.db2.gz BUSADXCEJPLMJG-SDNWHVSQSA-N -1 2 309.346 3.594 20 0 DHADLM CC(C)c1ccc(Cl)c(-c2ccc([P@@](=O)([O-])O)cc2)c1 ZINC001204694503 1024622058 /nfs/dbraw/zinc/62/20/58/1024622058.db2.gz SMPHUHFZGCBUOA-UHFFFAOYSA-N -1 2 310.717 3.933 20 0 DHADLM CC(C)c1ccc(Cl)c(-c2ccc([P@](=O)([O-])O)cc2)c1 ZINC001204694503 1024622074 /nfs/dbraw/zinc/62/20/74/1024622074.db2.gz SMPHUHFZGCBUOA-UHFFFAOYSA-N -1 2 310.717 3.933 20 0 DHADLM Oc1cccc(C[NH2+]Cc2ccccc2OC(F)F)c1Cl ZINC000328078521 1031934457 /nfs/dbraw/zinc/93/44/57/1031934457.db2.gz AEICTMOZXWBUSI-UHFFFAOYSA-N -1 2 313.731 3.937 20 0 DHADLM CC[N@@H+](C)[C@H](C(=O)Nc1cccc(Cl)c1O)c1ccccc1 ZINC000172109303 1016642762 /nfs/dbraw/zinc/64/27/62/1016642762.db2.gz JECDFSDEZCGIDH-HNNXBMFYSA-N -1 2 318.804 3.677 20 0 DHADLM Oc1ccccc1-c1nnc(C[N@@H+](Cc2ccccc2)C2CC2)o1 ZINC000877916393 1033514193 /nfs/dbraw/zinc/51/41/93/1033514193.db2.gz GCKANOSGIRYGKJ-UHFFFAOYSA-N -1 2 321.380 3.607 20 0 DHADLM Cc1ccc2c(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cccc2[nH+]1 ZINC001176244531 1035231597 /nfs/dbraw/zinc/23/15/97/1035231597.db2.gz LLQUKUAACWDJDF-UHFFFAOYSA-N -1 2 322.320 3.683 20 0 DHADLM Oc1ccc(F)c(C[NH2+][C@H]2CCCc3c(F)cccc32)c1F ZINC000449346873 1028561974 /nfs/dbraw/zinc/56/19/74/1028561974.db2.gz ARGCJDMJBXDGSV-HNNXBMFYSA-N -1 2 307.315 3.977 20 0 DHADLM [S-]c1cc(S)cc(NCc2ccc(OC3COC3)cc2)c1 ZINC001168468038 1035810065 /nfs/dbraw/zinc/81/00/65/1035810065.db2.gz UQHUCQSOQPRREO-UHFFFAOYSA-N -1 2 319.451 3.654 20 0 DHADLM Oc1cccnc1C[N@H+]1CCSC[C@@H]1c1ccc(Cl)cc1 ZINC000579885982 1013253955 /nfs/dbraw/zinc/25/39/55/1013253955.db2.gz UKYJLIPRAPKYSF-OAHLLOKOSA-N -1 2 320.845 3.731 20 0 DHADLM OC[C@@H](CNc1cc([S-])cc(S)c1)Cc1ccccc1 ZINC001169905668 1022584507 /nfs/dbraw/zinc/58/45/07/1022584507.db2.gz SOUFJUDDTRYQLJ-CYBMUJFWSA-N -1 2 305.468 3.527 20 0 DHADLM Oc1ccc(F)c(C[N@@H+]2CCC[C@H](CC(F)(F)F)C2)c1F ZINC000421382273 1026973828 /nfs/dbraw/zinc/97/38/28/1026973828.db2.gz BVHZHJZETXROAB-SECBINFHSA-N -1 2 309.278 3.835 20 0 DHADLM Cc1cccc(F)c1C[NH2+]Cc1cccc(O)c1Br ZINC001177928853 1035400217 /nfs/dbraw/zinc/40/02/17/1035400217.db2.gz QIIJJATTWMMLQC-UHFFFAOYSA-N -1 2 324.193 3.892 20 0 DHADLM Cc1c(Cl)cc(NC(=O)[C@@H](C(C)C)[NH+](C)C)c(O)c1Cl ZINC001183362746 1036570906 /nfs/dbraw/zinc/57/09/06/1036570906.db2.gz NRJZBVPHDSVUQU-GFCCVEGCSA-N -1 2 319.232 3.532 20 0 DHADLM Oc1cccnc1C[N@H+]1CCSC[C@H]1c1ccc(Cl)cc1 ZINC000579885981 1013254395 /nfs/dbraw/zinc/25/43/95/1013254395.db2.gz UKYJLIPRAPKYSF-HNNXBMFYSA-N -1 2 320.845 3.731 20 0 DHADLM COC(=O)Cc1ccc(CNc2cc([S-])cc(S)c2)cc1 ZINC001168568938 1019236252 /nfs/dbraw/zinc/23/62/52/1019236252.db2.gz ZTTCGTWUIKAENX-UHFFFAOYSA-N -1 2 319.451 3.592 20 0 DHADLM O[C@H]1c2ccccc2CC[C@H]1Nc1cc([S-])cc(S)c1 ZINC001169630639 1022479124 /nfs/dbraw/zinc/47/91/24/1022479124.db2.gz PCMIUDVRTMVZIU-CVEARBPZSA-N -1 2 303.452 3.724 20 0 DHADLM Cc1cc(=O)[nH]c([C@@H](C)[N@@H+]2CCC[C@@](F)(c3ccccc3)C2)n1 ZINC001197076759 1036683122 /nfs/dbraw/zinc/68/31/22/1036683122.db2.gz HCIAEUTVTQRQBA-KDOFPFPSSA-N -1 2 315.392 3.512 20 0 DHADLM CC(C)(CCC(=O)[O-])C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000911153618 1037068312 /nfs/dbraw/zinc/06/83/12/1037068312.db2.gz HDAHJRGFILMQIU-UHFFFAOYSA-N -1 2 320.172 3.529 20 0 DHADLM O=C([O-])c1ccc(OCc2cc(-c3cccs3)on2)cc1 ZINC000013413926 181848769 /nfs/dbraw/zinc/84/87/69/181848769.db2.gz AJUGHMVYSWCFLO-UHFFFAOYSA-N -1 2 301.323 3.680 20 0 DHADLM C[N@@H+](Cc1cccs1)Cc1cc(O)ccc1Br ZINC000505581323 340171652 /nfs/dbraw/zinc/17/16/52/340171652.db2.gz HMSASSDNOMNEPC-UHFFFAOYSA-N -1 2 312.232 3.848 20 0 DHADLM COCC[N@H+](Cc1c(F)ccc(O)c1F)[C@H](C)c1ccccc1 ZINC000507392901 340218563 /nfs/dbraw/zinc/21/85/63/340218563.db2.gz RCUPAMCTAUIKMX-CYBMUJFWSA-N -1 2 321.367 3.880 20 0 DHADLM CC(C)c1ccc([C@H](C)[N@@H+]2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000564151496 1028328505 /nfs/dbraw/zinc/32/85/05/1028328505.db2.gz GWINGVVUXRJQBO-BBRMVZONSA-N -1 2 314.433 3.574 20 0 DHADLM Oc1ccc2c(c1)C[C@H](Nc1cc([S-])cc(S)c1)CC2 ZINC001171038457 1030453533 /nfs/dbraw/zinc/45/35/33/1030453533.db2.gz AIAMLGRODLATPH-GFCCVEGCSA-N -1 2 303.452 3.939 20 0 DHADLM Cc1cc([C@@H]2C[N@@H+](Cc3cc(O)cc(F)c3)CCO2)ccc1F ZINC000186240445 337254911 /nfs/dbraw/zinc/25/49/11/337254911.db2.gz KRDUCVYRMTYYNL-SFHVURJKSA-N -1 2 319.351 3.552 20 0 DHADLM [S-]c1cc(S)cc(NCC2(c3ccccc3)COC2)c1 ZINC001167297395 1013693947 /nfs/dbraw/zinc/69/39/47/1013693947.db2.gz DLBGHYARBDXEFF-UHFFFAOYSA-N -1 2 303.452 3.644 20 0 DHADLM Cc1ccc(C[N@@H+](Cc2ccco2)Cc2ncccc2O)s1 ZINC000685411463 1019796001 /nfs/dbraw/zinc/79/60/01/1019796001.db2.gz IVDMZALQRHSASE-UHFFFAOYSA-N -1 2 314.410 3.953 20 0 DHADLM O[C@@H]1c2ccccc2CC[C@@H]1Nc1cc([S-])cc(S)c1 ZINC001169630645 1022479690 /nfs/dbraw/zinc/47/96/90/1022479690.db2.gz PCMIUDVRTMVZIU-JKSUJKDBSA-N -1 2 303.452 3.724 20 0 DHADLM C[C@H](c1ccc2ccccc2c1)[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000377490148 337053652 /nfs/dbraw/zinc/05/36/52/337053652.db2.gz KTEHOEOYLBUTAZ-CXAGYDPISA-N -1 2 322.412 3.604 20 0 DHADLM O=C([O-])Nc1ccc(F)c(NC(=O)c2cccc(Cl)c2O)c1 ZINC000834260975 605993887 /nfs/dbraw/zinc/99/38/87/605993887.db2.gz FCXUREGBRYNNRN-UHFFFAOYSA-N -1 2 324.695 3.527 20 0 DHADLM Cc1cc(=O)[nH]c([C@H](C)[NH2+][C@H](c2ccccc2F)C(C)C)n1 ZINC000661484062 1021596740 /nfs/dbraw/zinc/59/67/40/1021596740.db2.gz JNQHXMLPRRABLP-LRDDRELGSA-N -1 2 303.381 3.678 20 0 DHADLM COc1ccc2c(c1)[C@@H]([NH2+]Cc1cccc(O)c1Cl)CCO2 ZINC000293331093 1031430452 /nfs/dbraw/zinc/43/04/52/1031430452.db2.gz RPUUHNFAYCWXQW-AWEZNQCLSA-N -1 2 319.788 3.668 20 0 DHADLM C[C@@H](c1cccs1)[N@@H+](C)Cc1nnc(-c2ccccc2O)o1 ZINC000877970119 1033533286 /nfs/dbraw/zinc/53/32/86/1033533286.db2.gz IPNQXPMXKNWARN-NSHDSACASA-N -1 2 315.398 3.697 20 0 DHADLM Cc1cc[nH+]c2cc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)ccc12 ZINC001176245423 1035231161 /nfs/dbraw/zinc/23/11/61/1035231161.db2.gz YOPPPDYZHRMFOL-UHFFFAOYSA-N -1 2 322.320 3.683 20 0 DHADLM C[C@H](c1ccc2ccccc2c1)[N@H+]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000377490149 337053613 /nfs/dbraw/zinc/05/36/13/337053613.db2.gz KTEHOEOYLBUTAZ-DYVFJYSZSA-N -1 2 322.412 3.604 20 0 DHADLM C[N@H+](Cc1cccc2[nH]ccc21)Cc1c(F)ccc(O)c1F ZINC000353200660 1024979209 /nfs/dbraw/zinc/97/92/09/1024979209.db2.gz KCXXLYYPMPLWEZ-UHFFFAOYSA-N -1 2 302.324 3.784 20 0 DHADLM CC(C)c1ccc([C@@H](C)[N@@H+]2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000564151498 1028327633 /nfs/dbraw/zinc/32/76/33/1028327633.db2.gz GWINGVVUXRJQBO-CJNGLKHVSA-N -1 2 314.433 3.574 20 0 DHADLM O=S(=O)(Nc1ccc([S-])cc1)c1cc2ccccc2s1 ZINC001185459082 1037147776 /nfs/dbraw/zinc/14/77/76/1037147776.db2.gz DOLRGWNXVBIZCH-UHFFFAOYSA-N -1 2 321.448 3.991 20 0 DHADLM C[C@@H](c1cc(F)ccc1F)[N@@H+](C)Cc1cc(=O)[nH]c(C2CC2)n1 ZINC000459309798 339020838 /nfs/dbraw/zinc/02/08/38/339020838.db2.gz VXTSBUTVBZBNFW-JTQLQIEISA-N -1 2 319.355 3.531 20 0 DHADLM O=C1N=NC(C[N@H+]2CCCC[C@@H]2c2cccc(Cl)c2)S1 ZINC000375338636 337008417 /nfs/dbraw/zinc/00/84/17/337008417.db2.gz SDXAEDXAWVLYHV-GFCCVEGCSA-N -1 2 309.822 3.624 20 0 DHADLM Cc1cc(=O)[nH]c([C@@H](C)[NH2+][C@H](c2ccccc2F)C(C)C)n1 ZINC000661484064 1023615292 /nfs/dbraw/zinc/61/52/92/1023615292.db2.gz JNQHXMLPRRABLP-WBMJQRKESA-N -1 2 303.381 3.678 20 0 DHADLM Oc1ccc(F)c(C[NH2+][C@@H]2CCCc3c(F)cccc32)c1F ZINC000449346875 1028560989 /nfs/dbraw/zinc/56/09/89/1028560989.db2.gz ARGCJDMJBXDGSV-OAHLLOKOSA-N -1 2 307.315 3.977 20 0 DHADLM CC[N@@H+](Cc1sc(=O)[nH]c1Cl)Cc1cccc(F)c1F ZINC001237169377 1021773681 /nfs/dbraw/zinc/77/36/81/1021773681.db2.gz NCKYJXWFFRLLCV-UHFFFAOYSA-N -1 2 318.776 3.802 20 0 DHADLM O=C(CCNc1cc([S-])cc(S)c1)Nc1ccccc1 ZINC001168981168 1022197849 /nfs/dbraw/zinc/19/78/49/1022197849.db2.gz KKUHIBGPYBJKQP-UHFFFAOYSA-N -1 2 304.440 3.705 20 0 DHADLM Oc1ccc2c(c1)C[C@@H](Nc1cc([S-])cc(S)c1)CC2 ZINC001171038458 1030452096 /nfs/dbraw/zinc/45/20/96/1030452096.db2.gz AIAMLGRODLATPH-LBPRGKRZSA-N -1 2 303.452 3.939 20 0 DHADLM C[C@H](c1ccco1)[N@H+](C)Cc1cc(O)ccc1Br ZINC000131118137 341061784 /nfs/dbraw/zinc/06/17/84/341061784.db2.gz GKRHFKJXTKZZMD-SNVBAGLBSA-N -1 2 310.191 3.941 20 0 DHADLM CC(C)(CC(=O)[O-])CC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000232388921 960264487 /nfs/dbraw/zinc/26/44/87/960264487.db2.gz CNCXYNHFSQIHRK-UHFFFAOYSA-N -1 2 320.172 3.529 20 0 DHADLM Oc1cccnc1CNc1ccc2c(c1)[nH+]cn2-c1ccccc1 ZINC001169732123 1022526284 /nfs/dbraw/zinc/52/62/84/1022526284.db2.gz HBXDNNJWLGLWHA-UHFFFAOYSA-N -1 2 316.364 3.738 20 0 DHADLM C[C@]12CCCC[C@H]1C[N@@H+]2Cc1nc2c3ccccc3oc2c(=O)[nH]1 ZINC000626104064 1020508364 /nfs/dbraw/zinc/50/83/64/1020508364.db2.gz CSMFQIVEQCHVIM-BUXKBTBVSA-N -1 2 323.396 3.846 20 0 DHADLM Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CCC[C@](F)(c3ccccc3)C2)n1 ZINC001197076758 1036681168 /nfs/dbraw/zinc/68/11/68/1036681168.db2.gz HCIAEUTVTQRQBA-KBXCAEBGSA-N -1 2 315.392 3.512 20 0 DHADLM Oc1cc(C[N@@H+]2CC[C@@](CF)(C(F)(F)F)C2)ccc1Cl ZINC001231733084 1040567653 /nfs/dbraw/zinc/56/76/53/1040567653.db2.gz LXUCJWKFSIPSMY-LBPRGKRZSA-N -1 2 311.706 3.770 20 0 DHADLM CCc1cc(C(=O)[O-])ccc1NC(=O)c1cccc(Cl)c1O ZINC001597463486 987892956 /nfs/dbraw/zinc/89/29/56/987892956.db2.gz FXSDHMJJFTVUIX-UHFFFAOYSA-N -1 2 319.744 3.559 20 0 DHADLM CCCOc1ncccc1C[NH2+]Cc1c(O)ccc(Cl)c1F ZINC000190875210 1029189248 /nfs/dbraw/zinc/18/92/48/1029189248.db2.gz VMCIMDLSAVSIAF-UHFFFAOYSA-N -1 2 324.783 3.658 20 0 DHADLM CCC[C@H](C)[C@@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234335024 1038104385 /nfs/dbraw/zinc/10/43/85/1038104385.db2.gz JMDWKJPLLDSVLE-SMDDNHRTSA-N -1 2 302.307 3.752 20 0 DHADLM CCC[C@H](C)[C@@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234335024 1038104388 /nfs/dbraw/zinc/10/43/88/1038104388.db2.gz JMDWKJPLLDSVLE-SMDDNHRTSA-N -1 2 302.307 3.752 20 0 DHADLM C[C@@H](c1ccc2ccccc2c1)[N@H+]1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000377490150 337053693 /nfs/dbraw/zinc/05/36/93/337053693.db2.gz KTEHOEOYLBUTAZ-GUYCJALGSA-N -1 2 322.412 3.604 20 0 DHADLM O=c1cc(C[N@@H+]2CC[C@H]2c2ccc(Cl)cc2)nc(C2CC2)[nH]1 ZINC000459352296 339023866 /nfs/dbraw/zinc/02/38/66/339023866.db2.gz HGTQMNIZQQARKV-HNNXBMFYSA-N -1 2 315.804 3.660 20 0 DHADLM C[C@H]([NH2+]Cc1cc(O)cc(F)c1)c1nccn1-c1ccccc1 ZINC000367392585 1018455108 /nfs/dbraw/zinc/45/51/08/1018455108.db2.gz ROFIRLBBXKHDFM-ZDUSSCGKSA-N -1 2 311.360 3.568 20 0 DHADLM CCOc1ccccc1[C@@H](CC)[NH2+][C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192726633 1020374857 /nfs/dbraw/zinc/37/48/57/1020374857.db2.gz XLHKEXBNPJBDHX-UKRRQHHQSA-N -1 2 315.417 3.691 20 0 DHADLM CCc1cc2c(C[NH+]3Cc4ccccc4C3)cc(=O)oc2cc1O ZINC000772752549 1024264152 /nfs/dbraw/zinc/26/41/52/1024264152.db2.gz YLKALVIOXPFFFL-UHFFFAOYSA-N -1 2 321.376 3.577 20 0 DHADLM Cc1cc(=O)[nH]c([C@@H](C)[N@@H+]2CCC[C@](F)(c3ccccc3)C2)n1 ZINC001197076761 1036683193 /nfs/dbraw/zinc/68/31/93/1036683193.db2.gz HCIAEUTVTQRQBA-RDTXWAMCSA-N -1 2 315.392 3.512 20 0 DHADLM CCC[C@H](C)[C@H](CC)Oc1ccc(O[P@@](=O)([O-])O)cc1 ZINC001234335022 1038103434 /nfs/dbraw/zinc/10/34/34/1038103434.db2.gz JMDWKJPLLDSVLE-FZMZJTMJSA-N -1 2 302.307 3.752 20 0 DHADLM CCC[C@H](C)[C@H](CC)Oc1ccc(O[P@](=O)([O-])O)cc1 ZINC001234335022 1038103441 /nfs/dbraw/zinc/10/34/41/1038103441.db2.gz JMDWKJPLLDSVLE-FZMZJTMJSA-N -1 2 302.307 3.752 20 0 DHADLM C[C@@H]1CCC[N@@H+](Cc2c(Br)ccc(O)c2F)C1 ZINC001238303824 1017062548 /nfs/dbraw/zinc/06/25/48/1017062548.db2.gz AREVVGDBHRRVQA-SECBINFHSA-N -1 2 302.187 3.526 20 0 DHADLM O=c1[nH]c(C[N@@H+]2CCCC3(CCC3)C2)nc2c3ccccc3oc21 ZINC000348191514 1032483388 /nfs/dbraw/zinc/48/33/88/1032483388.db2.gz DIPJAHYQLSHKFO-UHFFFAOYSA-N -1 2 323.396 3.848 20 0 DHADLM CC(C)Oc1ccc(C[NH2+]Cc2cccc(O)c2Cl)cn1 ZINC000294315558 1031931330 /nfs/dbraw/zinc/93/13/30/1031931330.db2.gz XQFVHDGRWCLBKV-UHFFFAOYSA-N -1 2 306.793 3.518 20 0 DHADLM Cc1cc([C@H]2C[N@@H+](Cc3cc(O)cc(F)c3)CCO2)ccc1F ZINC000186240462 337255001 /nfs/dbraw/zinc/25/50/01/337255001.db2.gz KRDUCVYRMTYYNL-GOSISDBHSA-N -1 2 319.351 3.552 20 0 DHADLM Cc1ccc(C(=O)Nc2cccc(-c3[nH]cc[nH+]3)c2)c(O)c1C ZINC000436569200 338277412 /nfs/dbraw/zinc/27/74/12/338277412.db2.gz AZKSTCBNKLDWSO-UHFFFAOYSA-N -1 2 307.353 3.651 20 0 DHADLM COCC[N@H+](Cc1c(F)ccc(O)c1F)[C@@H](C)c1ccccc1 ZINC000507392903 340218526 /nfs/dbraw/zinc/21/85/26/340218526.db2.gz RCUPAMCTAUIKMX-ZDUSSCGKSA-N -1 2 321.367 3.880 20 0 DHADLM CSc1ccc(Cl)cc1-c1ccc([P@@](=O)([O-])O)cc1 ZINC001243610152 1025218876 /nfs/dbraw/zinc/21/88/76/1025218876.db2.gz SMWZAKJJWFHLOH-UHFFFAOYSA-N -1 2 314.730 3.532 20 0 DHADLM CSc1ccc(Cl)cc1-c1ccc([P@](=O)([O-])O)cc1 ZINC001243610152 1025218953 /nfs/dbraw/zinc/21/89/53/1025218953.db2.gz SMWZAKJJWFHLOH-UHFFFAOYSA-N -1 2 314.730 3.532 20 0 DHADLM CC(C)c1ccc([C@H](C)[N@@H+]2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000564151501 1028327899 /nfs/dbraw/zinc/32/78/99/1028327899.db2.gz GWINGVVUXRJQBO-XJKSGUPXSA-N -1 2 314.433 3.574 20 0 DHADLM Cc1cccc(C2(Nc3cc([S-])cc(S)c3)COC2)c1 ZINC001168474928 1036169073 /nfs/dbraw/zinc/16/90/73/1036169073.db2.gz RMOHDIYUOOVQOH-UHFFFAOYSA-N -1 2 303.452 3.910 20 0 DHADLM O=C1N=NC(C[N@H+]2CCCC[C@H]2c2cccc(Cl)c2)S1 ZINC000375338641 337008304 /nfs/dbraw/zinc/00/83/04/337008304.db2.gz SDXAEDXAWVLYHV-LBPRGKRZSA-N -1 2 309.822 3.624 20 0 DHADLM C[C@@H](c1ccco1)[N@H+](C)Cc1cc(O)ccc1Br ZINC000131117928 341061801 /nfs/dbraw/zinc/06/18/01/341061801.db2.gz GKRHFKJXTKZZMD-JTQLQIEISA-N -1 2 310.191 3.941 20 0 DHADLM CCC(CC)(C(=O)[O-])C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000653284821 1021205143 /nfs/dbraw/zinc/20/51/43/1021205143.db2.gz VHEJSFYBRYSDFW-UHFFFAOYSA-N -1 2 320.172 3.529 20 0 DHADLM C[C@H](c1cccs1)[N@@H+](C)Cc1nnc(-c2ccccc2O)o1 ZINC000877970118 1033534667 /nfs/dbraw/zinc/53/46/67/1033534667.db2.gz IPNQXPMXKNWARN-LLVKDONJSA-N -1 2 315.398 3.697 20 0 DHADLM O=C([O-])Cc1ccc(OCc2ccc(Br)cc2)cc1 ZINC000013420636 181848718 /nfs/dbraw/zinc/84/87/18/181848718.db2.gz MYTRAZSITAGUJX-UHFFFAOYSA-N -1 2 321.170 3.655 20 0 DHADLM CSCC[C@@H](Nc1cc([S-])cc(S)c1)C(C)(C)O ZINC001168216555 1025334380 /nfs/dbraw/zinc/33/43/80/1025334380.db2.gz AUSYHYMJGXPXDQ-GFCCVEGCSA-N -1 2 303.518 3.569 20 0 DHADLM COC(=O)c1nc2ccc(N[C@@H](C)c3ccc(C)cc3C)nc2[nH]1 ZINC001170725155 1027867295 /nfs/dbraw/zinc/86/72/95/1027867295.db2.gz KEONVERMPOZGQK-LBPRGKRZSA-N -1 2 324.384 3.534 20 0 DHADLM O=S(=O)(Nc1ccccc1[S-])c1cc2ccccc2s1 ZINC001185455196 1037146513 /nfs/dbraw/zinc/14/65/13/1037146513.db2.gz YYDZOVNFOLEZJE-UHFFFAOYSA-N -1 2 321.448 3.991 20 0 DHADLM CCOc1ccccc1[C@@H](CC)[NH2+][C@@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192726612 1020374940 /nfs/dbraw/zinc/37/49/40/1020374940.db2.gz XLHKEXBNPJBDHX-DZGCQCFKSA-N -1 2 315.417 3.691 20 0 DHADLM Oc1ccc(F)c(C[N@@H+]2CCC[C@@H](CC(F)(F)F)C2)c1F ZINC000421382274 1026974156 /nfs/dbraw/zinc/97/41/56/1026974156.db2.gz BVHZHJZETXROAB-VIFPVBQESA-N -1 2 309.278 3.835 20 0 DHADLM O=c1cc(Nc2ccc(-c3[nH]cc[nH+]3)cc2)[nH]n1-c1ccccc1 ZINC001213087046 1018071514 /nfs/dbraw/zinc/07/15/14/1018071514.db2.gz IADINSHMENZXSD-UHFFFAOYSA-N -1 2 317.352 3.712 20 0 DHADLM Cc1cc(=O)[nH]c([C@H](C)[NH2+][C@@H](c2ccccc2F)C(C)C)n1 ZINC000661484061 1023615020 /nfs/dbraw/zinc/61/50/20/1023615020.db2.gz JNQHXMLPRRABLP-BLLLJJGKSA-N -1 2 303.381 3.678 20 0 DHADLM C[C@@H](c1ccc2ccccc2c1)[N@H+]1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000377490151 337053673 /nfs/dbraw/zinc/05/36/73/337053673.db2.gz KTEHOEOYLBUTAZ-SUMWQHHRSA-N -1 2 322.412 3.604 20 0 DHADLM CC(C)N(C)c1ccccc1C[NH2+]Cc1c(F)ccc(O)c1F ZINC000513006649 340388019 /nfs/dbraw/zinc/38/80/19/340388019.db2.gz AQRMNZXVFUNTGP-UHFFFAOYSA-N -1 2 320.383 3.805 20 0 DHADLM