smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH+]c2n1CCC2 ZINC000000099969 563970567 /nfs/dbraw/zinc/97/05/67/563970567.db2.gz JMTLUZLFFASTST-UHFFFAOYSA-N 1 2 326.484 5.105 40 0 EKABLO Cc1ccn2c(c1)[nH+]c(-c1cccs1)c2NCc1ccc(F)cc1 ZINC000000413695 563997237 /nfs/dbraw/zinc/99/72/37/563997237.db2.gz OQBDZHVCJJSDBU-UHFFFAOYSA-N 1 2 337.423 5.122 40 0 EKABLO Oc1ccccc1-c1[nH+]c2ccc(Cl)cn2c1NC1CCCCC1 ZINC000000904179 564001201 /nfs/dbraw/zinc/00/12/01/564001201.db2.gz ZFKMQKXJHVDJKF-UHFFFAOYSA-N 1 2 341.842 5.105 40 0 EKABLO Cc1ccc([C@@H](C)c2cc(C)c([C@H](C)c3ccc(C)[nH+]c3)cc2C)cn1 ZINC000001013366 564002267 /nfs/dbraw/zinc/00/22/67/564002267.db2.gz MDBJKYLUAVXIGT-WOJBJXKFSA-N 1 2 344.502 6.014 40 0 EKABLO CCN(CC)C1=[NH+]c2ccccc2N(c2ccccc2)C(SC)=C1 ZINC000001582804 563394272 /nfs/dbraw/zinc/39/42/72/563394272.db2.gz BKYBINYSIWWYGU-UHFFFAOYSA-N 1 2 337.492 5.415 40 0 EKABLO O=C(c1ccc(Cl)cc1)[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000001665276 563400618 /nfs/dbraw/zinc/40/06/18/563400618.db2.gz HRBHJNWLLUWBRA-SFHVURJKSA-N 1 2 348.273 5.403 40 0 EKABLO CC[NH+](CC)c1cc(C)c(Cc2c(OC)ccc3ccccc32)cc1C ZINC000001665806 563400714 /nfs/dbraw/zinc/40/07/14/563400714.db2.gz MKUNEBYJUPTXMK-UHFFFAOYSA-N 1 2 347.502 5.902 40 0 EKABLO O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1 ZINC000001671905 564013080 /nfs/dbraw/zinc/01/30/80/564013080.db2.gz MPKZLICLLIFSDF-UHFFFAOYSA-N 1 2 349.861 5.225 40 0 EKABLO COc1cc2cccnc2c(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000001672337 563401755 /nfs/dbraw/zinc/40/17/55/563401755.db2.gz CVMOVJMJKRGMIQ-UHFFFAOYSA-N 1 2 335.794 5.189 40 0 EKABLO Cc1ccc([NH+](CCCc2ccccc2)CCCc2ccccc2)cc1 ZINC000001673052 563402011 /nfs/dbraw/zinc/40/20/11/563402011.db2.gz OUFYSWWYSMWESE-UHFFFAOYSA-N 1 2 343.514 6.067 40 0 EKABLO Oc1c(N(Cc2ccccc2)Cc2ccccc2)ccc2ccc[nH+]c21 ZINC000001688841 563403981 /nfs/dbraw/zinc/40/39/81/563403981.db2.gz XVFCILQXWIJWMQ-UHFFFAOYSA-N 1 2 340.426 5.147 40 0 EKABLO CC(C)(C)N1C=C(c2ccccc2)[NH+]=C[C@]1(c1ccccc1)C(C)(C)C ZINC000001731068 209787541 /nfs/dbraw/zinc/78/75/41/209787541.db2.gz VKVLQRFVULZHGI-DEOSSOPVSA-N 1 2 346.518 6.112 40 0 EKABLO CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2O)[nH+]c2ccccn21 ZINC000004161693 210135041 /nfs/dbraw/zinc/13/50/41/210135041.db2.gz CBSDMDMRUWSWHW-UHFFFAOYSA-N 1 2 337.467 5.334 40 0 EKABLO c1ccc(C(Nc2cccc[nH+]2)(c2ccccc2)c2ccccc2)cc1 ZINC000004411054 563502511 /nfs/dbraw/zinc/50/25/11/563502511.db2.gz QVJQMPFYLNIJSR-UHFFFAOYSA-N 1 2 336.438 5.486 40 0 EKABLO Cc1ccc([C@H](C)c2cc(C)c([C@@H](C)c3ccc(C)[nH+]c3)cc2C)cn1 ZINC000004713631 210256040 /nfs/dbraw/zinc/25/60/40/210256040.db2.gz MDBJKYLUAVXIGT-PMACEKPBSA-N 1 2 344.502 6.014 40 0 EKABLO CC(C)(C)N1C=C(c2ccccc2)[NH+]=C[C@@]1(c1ccccc1)C(C)(C)C ZINC000005202743 563523023 /nfs/dbraw/zinc/52/30/23/563523023.db2.gz VKVLQRFVULZHGI-XMMPIXPASA-N 1 2 346.518 6.112 40 0 EKABLO Clc1ccc(OC[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2)cc1 ZINC000005386099 563530725 /nfs/dbraw/zinc/53/07/25/563530725.db2.gz VBYLRNGSDRMLGR-HNNXBMFYSA-N 1 2 347.245 5.053 40 0 EKABLO Cc1cc(C)nc(/C=C/c2ccc(/C=C/c3cc(C)cc(C)[nH+]3)cc2)c1 ZINC000005552680 563539143 /nfs/dbraw/zinc/53/91/43/563539143.db2.gz NHFWLPKGJSKYHA-WGDLNXRISA-N 1 2 340.470 6.051 40 0 EKABLO O=C(c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000006536135 563571668 /nfs/dbraw/zinc/57/16/68/563571668.db2.gz HRBHJNWLLUWBRA-GOSISDBHSA-N 1 2 348.273 5.403 40 0 EKABLO CCCOc1ccc([NH2+]CCC(=O)c2ccc3ccccc3c2)cc1 ZINC000012411347 211372163 /nfs/dbraw/zinc/37/21/63/211372163.db2.gz ASLQTHWHFGSTOF-UHFFFAOYSA-N 1 2 333.431 5.314 40 0 EKABLO Clc1ccc(OC[C@@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2)cc1 ZINC000012948616 563678462 /nfs/dbraw/zinc/67/84/62/563678462.db2.gz VBYLRNGSDRMLGR-OAHLLOKOSA-N 1 2 347.245 5.053 40 0 EKABLO CCCCCC[C@H](Cn1cc[nH+]c1)c1ccc(Br)cc1 ZINC000013207374 563692063 /nfs/dbraw/zinc/69/20/63/563692063.db2.gz AGFKAHBLYYNKBG-MRXNPFEDSA-N 1 2 335.289 5.400 40 0 EKABLO CC[C@@H]1C[N@@H+](Cc2ccccc2)Cc2cc3cc(C)cc(C)c3nc2O1 ZINC000013562938 564020323 /nfs/dbraw/zinc/02/03/23/564020323.db2.gz SYTHZNGOPKMYDW-OAQYLSRUSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@@H]1C[N@H+](Cc2ccccc2)Cc2cc3cc(C)cc(C)c3nc2O1 ZINC000013562938 564020322 /nfs/dbraw/zinc/02/03/22/564020322.db2.gz SYTHZNGOPKMYDW-OAQYLSRUSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@H]1C[N@@H+](Cc2ccccc2)Cc2cc3cc(C)cc(C)c3nc2O1 ZINC000013562940 564020310 /nfs/dbraw/zinc/02/03/10/564020310.db2.gz SYTHZNGOPKMYDW-NRFANRHFSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@H]1C[N@H+](Cc2ccccc2)Cc2cc3cc(C)cc(C)c3nc2O1 ZINC000013562940 564020309 /nfs/dbraw/zinc/02/03/09/564020309.db2.gz SYTHZNGOPKMYDW-NRFANRHFSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@@H]1C[N@@H+](Cc2ccccc2)Cc2cc3c(C)ccc(C)c3nc2O1 ZINC000013563715 564020287 /nfs/dbraw/zinc/02/02/87/564020287.db2.gz MWGIWBHULNQAHW-HXUWFJFHSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@@H]1C[N@H+](Cc2ccccc2)Cc2cc3c(C)ccc(C)c3nc2O1 ZINC000013563715 564020286 /nfs/dbraw/zinc/02/02/86/564020286.db2.gz MWGIWBHULNQAHW-HXUWFJFHSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@H]1C[N@@H+](Cc2ccccc2)Cc2cc3c(C)ccc(C)c3nc2O1 ZINC000013563717 564020320 /nfs/dbraw/zinc/02/03/20/564020320.db2.gz MWGIWBHULNQAHW-FQEVSTJZSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@H]1C[N@H+](Cc2ccccc2)Cc2cc3c(C)ccc(C)c3nc2O1 ZINC000013563717 564020319 /nfs/dbraw/zinc/02/03/19/564020319.db2.gz MWGIWBHULNQAHW-FQEVSTJZSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@@H]1C[N@@H+](Cc2ccccc2)Cc2cc3ccc(C)c(C)c3nc2O1 ZINC000013563722 564020272 /nfs/dbraw/zinc/02/02/72/564020272.db2.gz NXKJXDPCNVDFPZ-OAQYLSRUSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@@H]1C[N@H+](Cc2ccccc2)Cc2cc3ccc(C)c(C)c3nc2O1 ZINC000013563722 564020271 /nfs/dbraw/zinc/02/02/71/564020271.db2.gz NXKJXDPCNVDFPZ-OAQYLSRUSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@H]1C[N@@H+](Cc2ccccc2)Cc2cc3ccc(C)c(C)c3nc2O1 ZINC000013563725 564020281 /nfs/dbraw/zinc/02/02/81/564020281.db2.gz NXKJXDPCNVDFPZ-NRFANRHFSA-N 1 2 346.474 5.025 40 0 EKABLO CC[C@H]1C[N@H+](Cc2ccccc2)Cc2cc3ccc(C)c(C)c3nc2O1 ZINC000013563725 564020280 /nfs/dbraw/zinc/02/02/80/564020280.db2.gz NXKJXDPCNVDFPZ-NRFANRHFSA-N 1 2 346.474 5.025 40 0 EKABLO CC(C)c1cccc2cc3c(nc21)O[C@H](C)C[N@@H+](Cc1ccccc1)C3 ZINC000013563854 564020348 /nfs/dbraw/zinc/02/03/48/564020348.db2.gz YDGGXJDVAUCGOL-QGZVFWFLSA-N 1 2 346.474 5.141 40 0 EKABLO CC(C)c1cccc2cc3c(nc21)O[C@H](C)C[N@H+](Cc1ccccc1)C3 ZINC000013563854 564020347 /nfs/dbraw/zinc/02/03/47/564020347.db2.gz YDGGXJDVAUCGOL-QGZVFWFLSA-N 1 2 346.474 5.141 40 0 EKABLO CC(C)c1cccc2cc3c(nc21)O[C@@H](C)C[N@@H+](Cc1ccccc1)C3 ZINC000013563856 564020340 /nfs/dbraw/zinc/02/03/40/564020340.db2.gz YDGGXJDVAUCGOL-KRWDZBQOSA-N 1 2 346.474 5.141 40 0 EKABLO CC(C)c1cccc2cc3c(nc21)O[C@@H](C)C[N@H+](Cc1ccccc1)C3 ZINC000013563856 564020339 /nfs/dbraw/zinc/02/03/39/564020339.db2.gz YDGGXJDVAUCGOL-KRWDZBQOSA-N 1 2 346.474 5.141 40 0 EKABLO Cc1ccc([C@H](C)c2cc(C)c([C@H](C)c3ccc(C)[nH+]c3)cc2C)cn1 ZINC000013573359 564020193 /nfs/dbraw/zinc/02/01/93/564020193.db2.gz MDBJKYLUAVXIGT-BGYRXZFFSA-N 1 2 344.502 6.014 40 0 EKABLO Cc1ccc([C@@H](C)c2cc(C)c([C@@H](C)c3ccc(C)[nH+]c3)cc2C)cn1 ZINC000013573359 564020192 /nfs/dbraw/zinc/02/01/92/564020192.db2.gz MDBJKYLUAVXIGT-BGYRXZFFSA-N 1 2 344.502 6.014 40 0 EKABLO CCCSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000016757538 563822906 /nfs/dbraw/zinc/82/29/06/563822906.db2.gz LJENHYBISMCOGL-UHFFFAOYSA-N 1 2 345.471 5.590 40 0 EKABLO CCSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000016757541 563822937 /nfs/dbraw/zinc/82/29/37/563822937.db2.gz MECXNZYWNJHVJQ-UHFFFAOYSA-N 1 2 331.444 5.200 40 0 EKABLO CC(C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1 ZINC000016757619 563822929 /nfs/dbraw/zinc/82/29/29/563822929.db2.gz QYBJKMWGBSGREO-UHFFFAOYSA-N 1 2 345.471 5.588 40 0 EKABLO CCSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000016757643 563823010 /nfs/dbraw/zinc/82/30/10/563823010.db2.gz CYEFAPPINMVDDD-UHFFFAOYSA-N 1 2 345.471 5.508 40 0 EKABLO CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000016757703 563822878 /nfs/dbraw/zinc/82/28/78/563822878.db2.gz NZEMIVPKSMHNCW-UHFFFAOYSA-N 1 2 331.444 5.118 40 0 EKABLO CCCCCC[C@@H](Cn1cc[nH+]c1)c1ccc(Br)cc1 ZINC000017106766 563836914 /nfs/dbraw/zinc/83/69/14/563836914.db2.gz AGFKAHBLYYNKBG-INIZCTEOSA-N 1 2 335.289 5.400 40 0 EKABLO Cc1[nH]c2ccccc2c1[C@H](Nc1cccc[nH+]1)c1ccc(C)cc1 ZINC000019864019 212077951 /nfs/dbraw/zinc/07/79/51/212077951.db2.gz CWBHEIWNECIDTB-JOCHJYFZSA-N 1 2 327.431 5.381 40 0 EKABLO Cc1[nH]c2ccccc2c1[C@@H](Nc1cccc[nH+]1)c1ccc(C)cc1 ZINC000019864023 202023729 /nfs/dbraw/zinc/02/37/29/202023729.db2.gz CWBHEIWNECIDTB-QFIPXVFZSA-N 1 2 327.431 5.381 40 0 EKABLO c1ccc([C@@H]2[NH2+][C@@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716488 564159714 /nfs/dbraw/zinc/15/97/14/564159714.db2.gz NBNWBPSBPMRDTE-BJKOFHAPSA-N 1 2 337.422 5.610 40 0 EKABLO c1ccc([C@H]2[NH2+][C@@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716491 564159736 /nfs/dbraw/zinc/15/97/36/564159736.db2.gz NBNWBPSBPMRDTE-ZEQRLZLVSA-N 1 2 337.422 5.610 40 0 EKABLO c1ccc([C@@H]2[NH2+][C@H](c3ccccc3)c3c(ccc4ccccc43)O2)cc1 ZINC000031716494 564159720 /nfs/dbraw/zinc/15/97/20/564159720.db2.gz NBNWBPSBPMRDTE-DNQXCXABSA-N 1 2 337.422 5.610 40 0 EKABLO c1ccc([C@H]2[NH2+][C@H](c3ccccc3)Oc3ccc4ccccc4c32)cc1 ZINC000031716495 202208149 /nfs/dbraw/zinc/20/81/49/202208149.db2.gz NBNWBPSBPMRDTE-RPWUZVMVSA-N 1 2 337.422 5.610 40 0 EKABLO Cc1cc(C)nc(/C=C\c2ccc(/C=C\c3cc(C)cc(C)[nH+]3)cc2)c1 ZINC000031816883 563913019 /nfs/dbraw/zinc/91/30/19/563913019.db2.gz NHFWLPKGJSKYHA-HWAYABPNSA-N 1 2 340.470 6.051 40 0 EKABLO c1ccc(CCc2[nH+]c3ccccc3n2CCC2CCCCC2)cc1 ZINC000035167715 213012315 /nfs/dbraw/zinc/01/23/15/213012315.db2.gz LILULDOCWKJAGV-UHFFFAOYSA-N 1 2 332.491 5.792 40 0 EKABLO Cc1ccccc1OCCCn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000039907788 213243298 /nfs/dbraw/zinc/24/32/98/213243298.db2.gz MHJLRCDYRFYNKM-UHFFFAOYSA-N 1 2 348.490 5.862 40 0 EKABLO COc1ccccc1OCCCCn1c2ccccc2[nH+]c1C(C)C ZINC000040231340 213283896 /nfs/dbraw/zinc/28/38/96/213283896.db2.gz WWAKGGGDWDRBMN-UHFFFAOYSA-N 1 2 338.451 5.028 40 0 EKABLO COc1ccc(OCCCCn2c3ccccc3[nH+]c2C(C)C)cc1 ZINC000040231356 213283686 /nfs/dbraw/zinc/28/36/86/213283686.db2.gz IBEATBPXXPWTJS-UHFFFAOYSA-N 1 2 338.451 5.028 40 0 EKABLO CCCOc1ccc([NH2+]CCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000055142459 564132550 /nfs/dbraw/zinc/13/25/50/564132550.db2.gz OESIEEILVIMWSX-UHFFFAOYSA-N 1 2 341.495 5.063 40 0 EKABLO Cc1cc2[nH+]c(-c3ccc(Br)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462774 564063691 /nfs/dbraw/zinc/06/36/91/564063691.db2.gz ZDVVELCTTSIXCV-UHFFFAOYSA-N 1 2 335.632 5.263 40 0 EKABLO Cc1cc2[nH+]c(-c3cc(Cl)c(Cl)c(Cl)c3)[nH]c2c(C)c1 ZINC000070462778 564063665 /nfs/dbraw/zinc/06/36/65/564063665.db2.gz PXAMMLWFVSHYAQ-UHFFFAOYSA-N 1 2 325.626 5.807 40 0 EKABLO C[NH+](C)c1ccc(-n2c3ccccc3nc2-c2ccc(Cl)cc2)cc1 ZINC000073739965 563921046 /nfs/dbraw/zinc/92/10/46/563921046.db2.gz JFZJBTZOMKCQDJ-UHFFFAOYSA-N 1 2 347.849 5.412 40 0 EKABLO c1ccc(C2=[NH+]C=C[C@@H](c3ccccc3)N3[C@H](c4ccccc4)[C@H]23)cc1 ZINC000104145778 219353310 /nfs/dbraw/zinc/35/33/10/219353310.db2.gz JPUIYIOUQXRCMW-QNBLSIEGSA-N 1 2 336.438 5.170 40 0 EKABLO c1ccc(C2=[NH+]C=C[C@H](c3ccccc3)N3[C@H](c4ccccc4)[C@H]23)cc1 ZINC000104145782 204098895 /nfs/dbraw/zinc/09/88/95/204098895.db2.gz JPUIYIOUQXRCMW-FWVWHYQZSA-N 1 2 336.438 5.170 40 0 EKABLO c1ccc(C2=[NH+]C=C[C@@H](c3ccccc3)N3[C@H](c4ccccc4)[C@@H]23)cc1 ZINC000104145786 219353350 /nfs/dbraw/zinc/35/33/50/219353350.db2.gz JPUIYIOUQXRCMW-JVFCRGKHSA-N 1 2 336.438 5.170 40 0 EKABLO c1ccc(C2=[NH+]C=C[C@H](c3ccccc3)N3[C@H](c4ccccc4)[C@@H]23)cc1 ZINC000104145791 219353676 /nfs/dbraw/zinc/35/36/76/219353676.db2.gz JPUIYIOUQXRCMW-OCIBWFQJSA-N 1 2 336.438 5.170 40 0 EKABLO Cc1ccc([NH+]2CCC(C(=O)Nc3cccc4ccccc43)CC2)cc1 ZINC000219849251 564035498 /nfs/dbraw/zinc/03/54/98/564035498.db2.gz XJJPGAHYOOMIRO-UHFFFAOYSA-N 1 2 344.458 5.003 40 0 EKABLO Clc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)cc1 ZINC000242441245 243022137 /nfs/dbraw/zinc/02/21/37/243022137.db2.gz BMNHBOJJEPYYGK-UHFFFAOYSA-N 1 2 336.826 5.115 40 0 EKABLO CC(C)(C)Nc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)[nH+]1 ZINC000242447638 243023061 /nfs/dbraw/zinc/02/30/61/243023061.db2.gz BNVDHWJMVPFHHX-UHFFFAOYSA-N 1 2 336.414 5.237 40 0 EKABLO c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000242541627 243021285 /nfs/dbraw/zinc/02/12/85/243021285.db2.gz BYVMGVJFHHMIAD-UHFFFAOYSA-N 1 2 330.435 5.242 40 0 EKABLO Cc1ccc(C)c(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c1 ZINC000242579193 205086965 /nfs/dbraw/zinc/08/69/65/205086965.db2.gz CHACCWQAZBNSBS-UHFFFAOYSA-N 1 2 330.435 5.078 40 0 EKABLO Fc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)c1 ZINC000242752386 243021243 /nfs/dbraw/zinc/02/12/43/243021243.db2.gz DHOQZVXOEOGGPF-UHFFFAOYSA-N 1 2 348.425 5.381 40 0 EKABLO Clc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c1 ZINC000242914475 243022377 /nfs/dbraw/zinc/02/23/77/243022377.db2.gz GVCKYUQADUWXCT-UHFFFAOYSA-N 1 2 336.826 5.115 40 0 EKABLO CC(C)Nc1nc(Nc2ccccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000243074975 243025018 /nfs/dbraw/zinc/02/50/18/243025018.db2.gz INIDBONFOROHPZ-UHFFFAOYSA-N 1 2 338.842 5.361 40 0 EKABLO CC[C@H](C)Nc1nc(Nc2ccccc2OC)cc(-c2ccccc2)[nH+]1 ZINC000243077062 243025683 /nfs/dbraw/zinc/02/56/83/243025683.db2.gz IOMXGJSFJGQCBG-HNNXBMFYSA-N 1 2 348.450 5.106 40 0 EKABLO CC[C@@H](C)Nc1nc(Nc2ccccc2OC)cc(-c2ccccc2)[nH+]1 ZINC000243077063 243023724 /nfs/dbraw/zinc/02/37/24/243023724.db2.gz IOMXGJSFJGQCBG-OAHLLOKOSA-N 1 2 348.450 5.106 40 0 EKABLO CC[C@H](C)Nc1nc(Nc2cccc(OC)c2)cc(-c2ccccc2)[nH+]1 ZINC000243079692 243024532 /nfs/dbraw/zinc/02/45/32/243024532.db2.gz IQAISKHQDCDYKV-HNNXBMFYSA-N 1 2 348.450 5.106 40 0 EKABLO CC[C@@H](C)Nc1nc(Nc2cccc(OC)c2)cc(-c2ccccc2)[nH+]1 ZINC000243079693 243024999 /nfs/dbraw/zinc/02/49/99/243024999.db2.gz IQAISKHQDCDYKV-OAHLLOKOSA-N 1 2 348.450 5.106 40 0 EKABLO Clc1ccccc1Nc1cc(-c2ccccc2)[nH+]c(NC2CC2)n1 ZINC000243079897 243024409 /nfs/dbraw/zinc/02/44/09/243024409.db2.gz IQCYDPQAOYTZGF-UHFFFAOYSA-N 1 2 336.826 5.115 40 0 EKABLO CC(C)(C)Nc1nc(NCCc2ccccc2)cc(-c2ccccc2)[nH+]1 ZINC000243105644 243023899 /nfs/dbraw/zinc/02/38/99/243023899.db2.gz JDOLBGPOUZCYPB-UHFFFAOYSA-N 1 2 346.478 5.009 40 0 EKABLO Cc1ccccc1CNc1cc(-c2ccccc2)[nH+]c(NC(C)(C)C)n1 ZINC000243161777 243024154 /nfs/dbraw/zinc/02/41/54/243024154.db2.gz JPTFMOOGRPOORQ-UHFFFAOYSA-N 1 2 346.478 5.275 40 0 EKABLO c1ccc(CNc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000243201952 205094424 /nfs/dbraw/zinc/09/44/24/205094424.db2.gz KFNQRHQCURWEFN-UHFFFAOYSA-N 1 2 344.462 5.110 40 0 EKABLO Cc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c1C ZINC000243332642 243024106 /nfs/dbraw/zinc/02/41/06/243024106.db2.gz LPSSTGDBAWMQSA-UHFFFAOYSA-N 1 2 330.435 5.078 40 0 EKABLO CC[C@H](C)Nc1nc(Nc2cccc(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000243418028 243024270 /nfs/dbraw/zinc/02/42/70/243024270.db2.gz MRZVIEQTRLJNMP-AWEZNQCLSA-N 1 2 336.414 5.237 40 0 EKABLO CC[C@@H](C)Nc1nc(Nc2cccc(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000243418029 243025765 /nfs/dbraw/zinc/02/57/65/243025765.db2.gz MRZVIEQTRLJNMP-CQSZACIVSA-N 1 2 336.414 5.237 40 0 EKABLO Cc1ccccc1Nc1cc(-c2ccccc2)[nH+]c(NC(C)(C)C)n1 ZINC000243461321 243027203 /nfs/dbraw/zinc/02/72/03/243027203.db2.gz NHGRYXXXAVNLSS-UHFFFAOYSA-N 1 2 332.451 5.406 40 0 EKABLO CC[C@H](C)Nc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)[nH+]1 ZINC000243657720 243028263 /nfs/dbraw/zinc/02/82/63/243028263.db2.gz PAYVIEIXCZKYIU-AWEZNQCLSA-N 1 2 336.414 5.237 40 0 EKABLO CC[C@@H](C)Nc1nc(Nc2ccc(F)cc2)cc(-c2ccccc2)[nH+]1 ZINC000243657721 243027314 /nfs/dbraw/zinc/02/73/14/243027314.db2.gz PAYVIEIXCZKYIU-CQSZACIVSA-N 1 2 336.414 5.237 40 0 EKABLO CC(C)Nc1nc(Nc2cccc(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000243721357 243026465 /nfs/dbraw/zinc/02/64/65/243026465.db2.gz PORVPNYTJQMATG-UHFFFAOYSA-N 1 2 338.842 5.361 40 0 EKABLO Cc1ccc(CNc2cc(-c3ccccc3)[nH+]c(NC(C)(C)C)n2)cc1 ZINC000243752193 243027070 /nfs/dbraw/zinc/02/70/70/243027070.db2.gz PXLUSEGYGNZMIO-UHFFFAOYSA-N 1 2 346.478 5.275 40 0 EKABLO c1coc(CNc2cc(-c3ccccc3)[nH+]c(NC3CCCCC3)n2)c1 ZINC000243785718 243026584 /nfs/dbraw/zinc/02/65/84/243026584.db2.gz QHWCGHJCRVLNRS-UHFFFAOYSA-N 1 2 348.450 5.093 40 0 EKABLO CC(C)(C)Nc1nc(Nc2cccc(F)c2)cc(-c2ccccc2)[nH+]1 ZINC000243936847 243035204 /nfs/dbraw/zinc/03/52/04/243035204.db2.gz RVKPBICIXQDTDL-UHFFFAOYSA-N 1 2 336.414 5.237 40 0 EKABLO Cc1cccc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NC2CC2)n1 ZINC000244014444 243035838 /nfs/dbraw/zinc/03/58/38/243035838.db2.gz SMSOKSVOWQCQIP-UHFFFAOYSA-N 1 2 330.435 5.078 40 0 EKABLO COc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC(C)(C)C)n2)c1 ZINC000244095491 243036235 /nfs/dbraw/zinc/03/62/35/243036235.db2.gz UGDRQAHCOXIUMQ-UHFFFAOYSA-N 1 2 348.450 5.106 40 0 EKABLO Cc1cc(C)cc(Nc2cc(-c3ccccc3)[nH+]c(NC3CC3)n2)c1 ZINC000244200996 243039257 /nfs/dbraw/zinc/03/92/57/243039257.db2.gz VOQPJPKUTJFFEO-UHFFFAOYSA-N 1 2 330.435 5.078 40 0 EKABLO CC(C)Nc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)[nH+]1 ZINC000244300061 243037469 /nfs/dbraw/zinc/03/74/69/243037469.db2.gz WXGSMFQWWPBUPT-UHFFFAOYSA-N 1 2 338.842 5.361 40 0 EKABLO CCOc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC(C)C)n2)cc1 ZINC000244428726 243037736 /nfs/dbraw/zinc/03/77/36/243037736.db2.gz YXVJLNKUWXDUEO-UHFFFAOYSA-N 1 2 348.450 5.106 40 0 EKABLO Fc1ccc(Nc2cc(-c3ccccc3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000244536442 243038490 /nfs/dbraw/zinc/03/84/90/243038490.db2.gz ZWBXKTFHAGENFE-UHFFFAOYSA-N 1 2 348.425 5.381 40 0 EKABLO Cc1ccc(C)c(Nc2cc(-c3ccccc3)[nH+]c(NC(C)(C)C)n2)c1 ZINC000328965935 564133532 /nfs/dbraw/zinc/13/35/32/564133532.db2.gz CGPLBYVJSKPQQA-UHFFFAOYSA-N 1 2 346.478 5.136 40 0 EKABLO Cc1cccc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NC(C)(C)C)n1 ZINC000328971606 564133537 /nfs/dbraw/zinc/13/35/37/564133537.db2.gz DQIPCYOXUGQYBI-UHFFFAOYSA-N 1 2 346.478 5.136 40 0 EKABLO CCNc1nc(Nc2ccc(C(C)(C)C)cc2)cc(-c2ccccc2)[nH+]1 ZINC000328974870 564133535 /nfs/dbraw/zinc/13/35/35/564133535.db2.gz FHICRXOLJWAJHV-UHFFFAOYSA-N 1 2 346.478 5.038 40 0 EKABLO Cc1cc(Cl)cc(C)c1Nc1cc(C2CC2)[nH+]c(NC(C)(C)C)n1 ZINC000328976102 564133548 /nfs/dbraw/zinc/13/35/48/564133548.db2.gz FNHGGEHQEDBJHH-UHFFFAOYSA-N 1 2 344.890 5.000 40 0 EKABLO Cc1cccc(Nc2cc(-c3ccccc3)[nH+]c(NC(C)(C)C)n2)c1C ZINC000328977347 564133530 /nfs/dbraw/zinc/13/35/30/564133530.db2.gz FTGJUDIOLDVLAE-UHFFFAOYSA-N 1 2 346.478 5.136 40 0 EKABLO Cc1cc(Nc2cc(C3CC3)[nH+]c(NC(C)(C)C)n2)ccc1C(C)C ZINC000328993217 257907061 /nfs/dbraw/zinc/90/70/61/257907061.db2.gz JACPLPCLBAXBQD-UHFFFAOYSA-N 1 2 338.499 5.740 40 0 EKABLO Cc1ccc(Cl)c(C)c1Nc1cc(C2CC2)[nH+]c(NC(C)(C)C)n1 ZINC000329002893 564133528 /nfs/dbraw/zinc/13/35/28/564133528.db2.gz KKMVRKKQKVKKSQ-UHFFFAOYSA-N 1 2 344.890 5.000 40 0 EKABLO CC[C@H](C)Nc1nc(Nc2ccc(C(C)C)c(C)c2)cc(C2CC2)[nH+]1 ZINC000329013933 564133552 /nfs/dbraw/zinc/13/35/52/564133552.db2.gz MRWLTMSTAGOLOU-HNNXBMFYSA-N 1 2 338.499 5.162 40 0 EKABLO CC[C@@H](C)Nc1nc(Nc2ccc(C(C)C)c(C)c2)cc(C2CC2)[nH+]1 ZINC000329013934 257905697 /nfs/dbraw/zinc/90/56/97/257905697.db2.gz MRWLTMSTAGOLOU-OAHLLOKOSA-N 1 2 338.499 5.162 40 0 EKABLO CC[C@H](C)Nc1nc(Nc2ccc(C(C)(C)C)cc2)cc(C2CC2)[nH+]1 ZINC000329022167 257905227 /nfs/dbraw/zinc/90/52/27/257905227.db2.gz OLKRVGAUQNDMCA-AWEZNQCLSA-N 1 2 338.499 5.027 40 0 EKABLO CC[C@@H](C)Nc1nc(Nc2ccc(C(C)(C)C)cc2)cc(C2CC2)[nH+]1 ZINC000329022169 564133541 /nfs/dbraw/zinc/13/35/41/564133541.db2.gz OLKRVGAUQNDMCA-CQSZACIVSA-N 1 2 338.499 5.027 40 0 EKABLO Cc1cc(Nc2cc(C3CC3)[nH+]c(NC(C)(C)C)n2)ccc1Cl ZINC000329032864 564133559 /nfs/dbraw/zinc/13/35/59/564133559.db2.gz QQMSLZVRSLFYQB-UHFFFAOYSA-N 1 2 330.863 5.270 40 0 EKABLO CC(C)(C)Nc1nc(Nc2ccc(C(C)(C)C)cc2)cc(C2CC2)[nH+]1 ZINC000329062973 564133564 /nfs/dbraw/zinc/13/35/64/564133564.db2.gz XBWALPWDKWHBBZ-UHFFFAOYSA-N 1 2 338.499 5.606 40 0 EKABLO Cc1cc(C)cc(Nc2cc(-c3ccccc3)[nH+]c(NC(C)(C)C)n2)c1 ZINC000329066616 564133566 /nfs/dbraw/zinc/13/35/66/564133566.db2.gz YCILDVCZWFHLQV-UHFFFAOYSA-N 1 2 346.478 5.136 40 0 EKABLO