smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCC2)cc1 ZINC000001802390 569053398 /nfs/dbraw/zinc/05/33/98/569053398.db2.gz GTWFTQJSVFKJIT-XMMPIXPASA-N 0 3 408.630 6.238 50 10 HKCAHN CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCC2)cc1 ZINC000001802391 569053400 /nfs/dbraw/zinc/05/34/00/569053400.db2.gz GTWFTQJSVFKJIT-DEOSSOPVSA-N 0 3 408.630 6.238 50 10 HKCAHN CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCCC2)cc1 ZINC000001811360 568837133 /nfs/dbraw/zinc/83/71/33/568837133.db2.gz XTHNVMVNFLNHPO-RUZDIDTESA-N 0 3 422.657 6.629 50 10 HKCAHN CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCCCC2)cc1 ZINC000001811361 569056176 /nfs/dbraw/zinc/05/61/76/569056176.db2.gz XTHNVMVNFLNHPO-VWLOTQADSA-N 0 3 422.657 6.629 50 10 HKCAHN Cc1ccc(C)c(N2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c1 ZINC000002893880 132259217 /nfs/dbraw/zinc/25/92/17/132259217.db2.gz NNQBGYBZPBTZGK-UHFFFAOYSA-N 0 3 408.630 5.926 50 10 HKCAHN C[N@H+](CCOc1ccc(Cl)cc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000003402282 568858000 /nfs/dbraw/zinc/85/80/00/568858000.db2.gz QPHRNJDFMIGWBY-UHFFFAOYSA-N 0 3 420.734 5.472 50 10 HKCAHN C[N@@H+](CCOc1ccc(Cl)cc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000003402282 568858002 /nfs/dbraw/zinc/85/80/02/568858002.db2.gz QPHRNJDFMIGWBY-UHFFFAOYSA-N 0 3 420.734 5.472 50 10 HKCAHN c1ccc(OCCOc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000004550910 558682851 /nfs/dbraw/zinc/68/28/51/558682851.db2.gz IDBRQAKSJOFIHP-UHFFFAOYSA-N 0 3 406.485 6.589 50 10 HKCAHN O=c1cc(C(F)(F)F)c2ccc(Nc3c4ccccc4nc4ccccc43)cc2o1 ZINC000004588011 558786634 /nfs/dbraw/zinc/78/66/34/558786634.db2.gz HLPYQPCDBFDTTQ-UHFFFAOYSA-N 0 3 406.363 6.257 50 10 HKCAHN Cc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000004730069 558986835 /nfs/dbraw/zinc/98/68/35/558986835.db2.gz RONITVBJOUXVAA-QFIPXVFZSA-N 0 3 411.977 5.078 50 10 HKCAHN Cc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000004730070 558986859 /nfs/dbraw/zinc/98/68/59/558986859.db2.gz RONITVBJOUXVAA-JOCHJYFZSA-N 0 3 411.977 5.078 50 10 HKCAHN [O-]c1ccccc1C[NH2+]CCCCCCCCCCCC[NH2+]Cc1ccccc1[O-] ZINC000004760044 571044924 /nfs/dbraw/zinc/04/49/24/571044924.db2.gz IAOWRIYZWUFKMM-UHFFFAOYSA-N 0 3 412.618 5.878 50 10 HKCAHN CC(C)(C)c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000004980454 535106448 /nfs/dbraw/zinc/10/64/48/535106448.db2.gz JEHLUVSYTORKLT-UHFFFAOYSA-N 0 3 415.021 5.963 50 10 HKCAHN CCOc1ccccc1N1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000004980609 132297371 /nfs/dbraw/zinc/29/73/71/132297371.db2.gz TUMZCBSXASHDQJ-UHFFFAOYSA-N 0 3 424.629 5.708 50 10 HKCAHN COc1ccccc1N1CCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)CC1 ZINC000004981138 132297612 /nfs/dbraw/zinc/29/76/12/132297612.db2.gz GNESKWYNFNEXEY-UHFFFAOYSA-N 0 3 410.602 5.318 50 10 HKCAHN COc1cc2c(cc1OC)CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)CC2 ZINC000004989080 557621932 /nfs/dbraw/zinc/62/19/32/557621932.db2.gz RHZGNLHTHGXWSX-UHFFFAOYSA-N 0 3 411.586 5.563 50 10 HKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)cc1 ZINC000005219408 560544141 /nfs/dbraw/zinc/54/41/41/560544141.db2.gz DGFBEHNNOLINPG-DMDYGQEQSA-N 0 3 410.577 5.540 50 10 HKCAHN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)cc1 ZINC000005219410 560544157 /nfs/dbraw/zinc/54/41/57/560544157.db2.gz DGFBEHNNOLINPG-ARMFNRFLSA-N 0 3 410.577 5.540 50 10 HKCAHN COc1cccc(C[NH2+]C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1[O-] ZINC000005242784 560549805 /nfs/dbraw/zinc/54/98/05/560549805.db2.gz UXRDKNGWWVKILZ-RZDMPUFOSA-N 0 3 421.625 6.324 50 10 HKCAHN CCc1ccc(NC2=NC(=O)C(=Cc3cc(C)n(-c4ccncc4)c3C)S2)cc1 ZINC000005781993 568718740 /nfs/dbraw/zinc/71/87/40/568718740.db2.gz WTAVGDBUMNURPH-KGENOOAVSA-N 0 3 402.523 5.134 50 10 HKCAHN C[C@H](OC[C@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082908 568996483 /nfs/dbraw/zinc/99/64/83/568996483.db2.gz PCQAVHYILBMYFS-FDDCHVKYSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@H](OC[C@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082908 568996484 /nfs/dbraw/zinc/99/64/84/568996484.db2.gz PCQAVHYILBMYFS-FDDCHVKYSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@@H](OC[C@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082910 568996517 /nfs/dbraw/zinc/99/65/17/568996517.db2.gz PCQAVHYILBMYFS-WZONZLPQSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@@H](OC[C@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082910 568996518 /nfs/dbraw/zinc/99/65/18/568996518.db2.gz PCQAVHYILBMYFS-WZONZLPQSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@H](OC[C@@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082913 568996494 /nfs/dbraw/zinc/99/64/94/568996494.db2.gz PCQAVHYILBMYFS-MBSDFSHPSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@H](OC[C@@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082913 568996495 /nfs/dbraw/zinc/99/64/95/568996495.db2.gz PCQAVHYILBMYFS-MBSDFSHPSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@@H](OC[C@@H](O)C[N@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082917 568996528 /nfs/dbraw/zinc/99/65/28/568996528.db2.gz PCQAVHYILBMYFS-JPYJTQIMSA-N 0 3 417.977 5.319 50 10 HKCAHN C[C@@H](OC[C@@H](O)C[N@@H+](Cc1ccccc1[O-])C1CCCCC1)c1ccc(Cl)cc1 ZINC000006082917 568996530 /nfs/dbraw/zinc/99/65/30/568996530.db2.gz PCQAVHYILBMYFS-JPYJTQIMSA-N 0 3 417.977 5.319 50 10 HKCAHN O=C1c2ccccc2C(=O)c2c(Nc3c4ccccc4nc4ccccc43)cccc21 ZINC000006548868 569064832 /nfs/dbraw/zinc/06/48/32/569064832.db2.gz DJYPKJXYRRIRDL-UHFFFAOYSA-N 0 3 400.437 5.907 50 10 HKCAHN COc1cccc(C[NH2+]C[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)c1[O-] ZINC000006763179 569114255 /nfs/dbraw/zinc/11/42/55/569114255.db2.gz UXRDKNGWWVKILZ-MYKRZTLLSA-N 0 3 421.625 6.324 50 10 HKCAHN COc1cccc(C[NH2+]C[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c1[O-] ZINC000006763186 569114245 /nfs/dbraw/zinc/11/42/45/569114245.db2.gz UXRDKNGWWVKILZ-FPNNDXFKSA-N 0 3 421.625 6.324 50 10 HKCAHN COc1cccc(C[NH2+]C[C@]2(C)CCC[C@@]3(C)c4ccc(C(C)C)cc4CC[C@H]23)c1[O-] ZINC000006763192 569114222 /nfs/dbraw/zinc/11/42/22/569114222.db2.gz UXRDKNGWWVKILZ-PKXQUSJVSA-N 0 3 421.625 6.324 50 10 HKCAHN COc1ccc2nc3cc(Cl)ccc3c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000006822514 132318051 /nfs/dbraw/zinc/31/80/51/132318051.db2.gz XUDLJZOTKFAMSQ-UHFFFAOYSA-N 0 3 403.913 5.377 50 10 HKCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c2c1 ZINC000008232246 568984483 /nfs/dbraw/zinc/98/44/83/568984483.db2.gz DHCDRLTVMYNUQX-JOCHJYFZSA-N 0 3 405.494 5.052 50 10 HKCAHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c2c1 ZINC000008232246 568984485 /nfs/dbraw/zinc/98/44/85/568984485.db2.gz DHCDRLTVMYNUQX-JOCHJYFZSA-N 0 3 405.494 5.052 50 10 HKCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)c2c1 ZINC000008232248 568984548 /nfs/dbraw/zinc/98/45/48/568984548.db2.gz DHCDRLTVMYNUQX-QFIPXVFZSA-N 0 3 405.494 5.052 50 10 HKCAHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)c2c1 ZINC000008232248 568984549 /nfs/dbraw/zinc/98/45/49/568984549.db2.gz DHCDRLTVMYNUQX-QFIPXVFZSA-N 0 3 405.494 5.052 50 10 HKCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH2+]Cc3cccc(C(F)(F)F)c3)c2)c1 ZINC000011909397 558296358 /nfs/dbraw/zinc/29/63/58/558296358.db2.gz WFVZUYSZISVRPI-UHFFFAOYSA-N 0 3 417.427 5.385 50 10 HKCAHN [O-]c1ccc(-c2nc3ccccc3s2)cc1CN1CCC([NH+]2CCCCC2)CC1 ZINC000012040943 558312805 /nfs/dbraw/zinc/31/28/05/558312805.db2.gz HLGSQFGHXNYZBH-UHFFFAOYSA-N 0 3 407.583 5.119 50 10 HKCAHN COc1cccc(C[NH+]2CCC(c3n[nH]cc3-c3ccc4ccccc4c3)CC2)c1[O-] ZINC000012150932 558339186 /nfs/dbraw/zinc/33/91/86/558339186.db2.gz CLMAUKSQLVCFBM-UHFFFAOYSA-N 0 3 413.521 5.324 50 10 HKCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1[O-] ZINC000012151041 558339126 /nfs/dbraw/zinc/33/91/26/558339126.db2.gz QEJOOLDERKEIGD-KRWDZBQOSA-N 0 3 411.933 5.214 50 10 HKCAHN CCOc1cccc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1[O-] ZINC000012151041 558339127 /nfs/dbraw/zinc/33/91/27/558339127.db2.gz QEJOOLDERKEIGD-KRWDZBQOSA-N 0 3 411.933 5.214 50 10 HKCAHN [O-]c1ccccc1C[NH+]1CCC(c2n[nH]cc2-c2cccc(C(F)(F)F)c2)CC1 ZINC000012217529 558354240 /nfs/dbraw/zinc/35/42/40/558354240.db2.gz WXRWIOSJBOGJTH-UHFFFAOYSA-N 0 3 401.432 5.181 50 10 HKCAHN Cc1cc(-c2ccc([O-])c(C[NH+]3CCN(c4ccccc4)CC3)c2)c2ccccc2n1 ZINC000012218382 132356868 /nfs/dbraw/zinc/35/68/68/132356868.db2.gz RVJWDMFHPKBBHB-UHFFFAOYSA-N 0 3 409.533 5.238 50 10 HKCAHN COc1ccc([O-])c(C[NH+]2CCC(c3n[nH]cc3-c3ccc4ccccc4c3)CC2)c1 ZINC000012246146 558361654 /nfs/dbraw/zinc/36/16/54/558361654.db2.gz QFSRGPXOVCUYGP-UHFFFAOYSA-N 0 3 413.521 5.324 50 10 HKCAHN COc1cccc([O-])c1C[NH+]1CCC(c2n[nH]cc2-c2ccc3ccccc3c2)CC1 ZINC000012246550 558361590 /nfs/dbraw/zinc/36/15/90/558361590.db2.gz UCSQYGWXQAHTCC-UHFFFAOYSA-N 0 3 413.521 5.324 50 10 HKCAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000012329187 558383716 /nfs/dbraw/zinc/38/37/16/558383716.db2.gz ZUBWBRWDCOFKED-UHFFFAOYSA-N 0 3 401.506 5.243 50 10 HKCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@H+]3CC=C(c4ccc(F)cc4)CC3)c2)c1 ZINC000012450962 558416138 /nfs/dbraw/zinc/41/61/38/558416138.db2.gz BTYQMSBHOBXIJR-UHFFFAOYSA-N 0 3 419.496 5.505 50 10 HKCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[N@@H+]3CC=C(c4ccc(F)cc4)CC3)c2)c1 ZINC000012450962 558416141 /nfs/dbraw/zinc/41/61/41/558416141.db2.gz BTYQMSBHOBXIJR-UHFFFAOYSA-N 0 3 419.496 5.505 50 10 HKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2F)cc1 ZINC000013779081 558592912 /nfs/dbraw/zinc/59/29/12/558592912.db2.gz DGFBEHNNOLINPG-SKBVVQJISA-N 0 3 410.577 5.540 50 10 HKCAHN CCN(CC)c1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccccc2F)cc1 ZINC000013779085 558592894 /nfs/dbraw/zinc/59/28/94/558592894.db2.gz DGFBEHNNOLINPG-LGPLSSKUSA-N 0 3 410.577 5.540 50 10 HKCAHN CCOCc1cc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC ZINC000014976801 558689428 /nfs/dbraw/zinc/68/94/28/558689428.db2.gz QNZLODMQAFNMGN-HSZRJFAPSA-N 0 3 419.569 5.201 50 10 HKCAHN CCOCc1cc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC ZINC000014976804 558689419 /nfs/dbraw/zinc/68/94/19/558689419.db2.gz QNZLODMQAFNMGN-QHCPKHFHSA-N 0 3 419.569 5.201 50 10 HKCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015008170 558699213 /nfs/dbraw/zinc/69/92/13/558699213.db2.gz UNKJTRLNJAZYBS-QGZVFWFLSA-N 0 3 401.432 5.181 50 10 HKCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015008170 558699215 /nfs/dbraw/zinc/69/92/15/558699215.db2.gz UNKJTRLNJAZYBS-QGZVFWFLSA-N 0 3 401.432 5.181 50 10 HKCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015008172 558699330 /nfs/dbraw/zinc/69/93/30/558699330.db2.gz UNKJTRLNJAZYBS-KRWDZBQOSA-N 0 3 401.432 5.181 50 10 HKCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(C(F)(F)F)c2)C1 ZINC000015008172 558699332 /nfs/dbraw/zinc/69/93/32/558699332.db2.gz UNKJTRLNJAZYBS-KRWDZBQOSA-N 0 3 401.432 5.181 50 10 HKCAHN O=C(CC[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)Nc1ccc(C(F)(F)F)cc1 ZINC000015077734 558717248 /nfs/dbraw/zinc/71/72/48/558717248.db2.gz UQUBODHSAYEYIB-INIZCTEOSA-N 0 3 406.448 5.042 50 10 HKCAHN O=C(CC[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1)Nc1ccc(C(F)(F)F)cc1 ZINC000015077734 558717250 /nfs/dbraw/zinc/71/72/50/558717250.db2.gz UQUBODHSAYEYIB-INIZCTEOSA-N 0 3 406.448 5.042 50 10 HKCAHN O=C(CC[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)Nc1ccc(C(F)(F)F)cc1 ZINC000015077736 558717289 /nfs/dbraw/zinc/71/72/89/558717289.db2.gz UQUBODHSAYEYIB-MRXNPFEDSA-N 0 3 406.448 5.042 50 10 HKCAHN O=C(CC[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1)Nc1ccc(C(F)(F)F)cc1 ZINC000015077736 558717293 /nfs/dbraw/zinc/71/72/93/558717293.db2.gz UQUBODHSAYEYIB-MRXNPFEDSA-N 0 3 406.448 5.042 50 10 HKCAHN CC1=C[C@H](N=Nc2ccccc2[N+](=O)[O-])C(N)=C(N=Nc2ccccc2[N+](=O)[O-])C1=N ZINC000015162100 568982388 /nfs/dbraw/zinc/98/23/88/568982388.db2.gz GMJVNQZGAAVHPY-CVZGCPHZSA-N 0 3 420.389 5.107 50 10 HKCAHN CN(C)c1ccc(CNCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 ZINC000015581243 558744604 /nfs/dbraw/zinc/74/46/04/558744604.db2.gz IFAASESRJAYROE-UHFFFAOYSA-N 0 3 400.501 5.034 50 10 HKCAHN Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1CNCc1ccc(N(C)C)cc1 ZINC000017318050 560708804 /nfs/dbraw/zinc/70/88/04/560708804.db2.gz NKGQNRQJRKKZIJ-UHFFFAOYSA-N 0 3 417.384 5.211 50 10 HKCAHN CC(C)(C)c1ccc(O)c(CN2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)c1 ZINC000019313326 569416277 /nfs/dbraw/zinc/41/62/77/569416277.db2.gz GPWSYMDQFUVVMK-UHFFFAOYSA-N 0 3 410.602 5.011 50 10 HKCAHN CN(C)CC[N@H+](Cc1ccccc1)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000020784436 558413444 /nfs/dbraw/zinc/41/34/44/558413444.db2.gz DSVNSFQYAABUED-UHFFFAOYSA-N 0 3 417.578 5.233 50 10 HKCAHN CN(C)CC[N@@H+](Cc1ccccc1)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000020784436 558413446 /nfs/dbraw/zinc/41/34/46/558413446.db2.gz DSVNSFQYAABUED-UHFFFAOYSA-N 0 3 417.578 5.233 50 10 HKCAHN C[NH+](C)CCN(Cc1ccccc1)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000020784436 558413448 /nfs/dbraw/zinc/41/34/48/558413448.db2.gz DSVNSFQYAABUED-UHFFFAOYSA-N 0 3 417.578 5.233 50 10 HKCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000021548841 568714073 /nfs/dbraw/zinc/71/40/73/568714073.db2.gz RRAGSOSERURBGH-UHFFFAOYSA-N 0 3 408.545 5.453 50 10 HKCAHN Cc1cc(O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(C)C ZINC000022029513 558459051 /nfs/dbraw/zinc/45/90/51/558459051.db2.gz GQDNGQVHSGPSOG-UHFFFAOYSA-N 0 3 414.593 5.731 50 10 HKCAHN COP(=O)(Nc1ccc(Nc2c3ccccc3nc3c(C)cccc32)cc1)OC ZINC000025999566 568990660 /nfs/dbraw/zinc/99/06/60/568990660.db2.gz GSXYLGBSHNWCQJ-UHFFFAOYSA-N 0 3 407.410 6.253 50 10 HKCAHN Cc1cccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000034680503 557382187 /nfs/dbraw/zinc/38/21/87/557382187.db2.gz LAAGBMXUTGJQDX-UHFFFAOYSA-N 0 3 418.512 5.151 50 10 HKCAHN CN(C)c1ccc(CN2CCC(N(C(=O)c3ccccc3)c3ccccc3)CC2)cc1 ZINC000034682531 557384372 /nfs/dbraw/zinc/38/43/72/557384372.db2.gz QDXJXMJVZZSULS-UHFFFAOYSA-N 0 3 413.565 5.064 50 10 HKCAHN Cc1ccc(N(C(=O)CC(C)C)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682920 557384918 /nfs/dbraw/zinc/38/49/18/557384918.db2.gz LIAOPRNFDDTWDI-UHFFFAOYSA-N 0 3 407.602 5.105 50 10 HKCAHN Cc1cccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000034683202 557386133 /nfs/dbraw/zinc/38/61/33/557386133.db2.gz FFIFZRPPOVNDKW-UHFFFAOYSA-N 0 3 418.512 5.151 50 10 HKCAHN Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683319 557386065 /nfs/dbraw/zinc/38/60/65/557386065.db2.gz HAOOXKXGSKWIJC-UHFFFAOYSA-N 0 3 400.522 5.012 50 10 HKCAHN Cc1ccc(C(=O)N(c2ccc(C)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683323 557386109 /nfs/dbraw/zinc/38/61/09/557386109.db2.gz OVLJQCJVEHNWQJ-UHFFFAOYSA-N 0 3 414.549 5.320 50 10 HKCAHN Cc1ccc(N(C(=O)c2ccccc2F)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683327 557386223 /nfs/dbraw/zinc/38/62/23/557386223.db2.gz KMKBRFSNYACRHL-UHFFFAOYSA-N 0 3 418.512 5.151 50 10 HKCAHN Cc1ccc(N(C(=O)c2cccc(C)c2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683358 557386140 /nfs/dbraw/zinc/38/61/40/557386140.db2.gz UROLXLPBOSHRIX-UHFFFAOYSA-N 0 3 414.549 5.320 50 10 HKCAHN Cc1cccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000034683369 557386149 /nfs/dbraw/zinc/38/61/49/557386149.db2.gz SLRLRPUTLPDOEC-UHFFFAOYSA-N 0 3 400.522 5.012 50 10 HKCAHN Cc1ccc(C(=O)N(c2cccc(C)c2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683372 557386199 /nfs/dbraw/zinc/38/61/99/557386199.db2.gz ZIBNLMAILLVVJF-UHFFFAOYSA-N 0 3 414.549 5.320 50 10 HKCAHN CCc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683404 557386077 /nfs/dbraw/zinc/38/60/77/557386077.db2.gz RQLOHUOKVOCRJZ-UHFFFAOYSA-N 0 3 414.549 5.266 50 10 HKCAHN Cc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1 ZINC000034683565 557386959 /nfs/dbraw/zinc/38/69/59/557386959.db2.gz JITHSLQMQVORKD-UHFFFAOYSA-N 0 3 418.512 5.151 50 10 HKCAHN Cc1ccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1F ZINC000034683635 557386830 /nfs/dbraw/zinc/38/68/30/557386830.db2.gz QTXXCACOSKHEGV-UHFFFAOYSA-N 0 3 418.512 5.151 50 10 HKCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1[O-] ZINC000035999610 558796381 /nfs/dbraw/zinc/79/63/81/558796381.db2.gz QEJOOLDERKEIGD-QGZVFWFLSA-N 0 3 411.933 5.214 50 10 HKCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1[O-] ZINC000035999610 558796383 /nfs/dbraw/zinc/79/63/83/558796383.db2.gz QEJOOLDERKEIGD-QGZVFWFLSA-N 0 3 411.933 5.214 50 10 HKCAHN COc1cccc(CN2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347384 569143751 /nfs/dbraw/zinc/14/37/51/569143751.db2.gz KNRRLBQVRWZMEO-NRFANRHFSA-N 0 3 416.443 5.216 50 10 HKCAHN COc1cccc(CN2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347385 569143796 /nfs/dbraw/zinc/14/37/96/569143796.db2.gz KNRRLBQVRWZMEO-OAQYLSRUSA-N 0 3 416.443 5.216 50 10 HKCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347392 569143816 /nfs/dbraw/zinc/14/38/16/569143816.db2.gz BWPVJELHAPNDQG-QFIPXVFZSA-N 0 3 400.444 5.516 50 10 HKCAHN Cc1ccc([O-])c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347392 569143817 /nfs/dbraw/zinc/14/38/17/569143817.db2.gz BWPVJELHAPNDQG-QFIPXVFZSA-N 0 3 400.444 5.516 50 10 HKCAHN Cc1ccc([O-])c(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347392 569143818 /nfs/dbraw/zinc/14/38/18/569143818.db2.gz BWPVJELHAPNDQG-QFIPXVFZSA-N 0 3 400.444 5.516 50 10 HKCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347393 569143766 /nfs/dbraw/zinc/14/37/66/569143766.db2.gz BWPVJELHAPNDQG-JOCHJYFZSA-N 0 3 400.444 5.516 50 10 HKCAHN Cc1ccc([O-])c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347393 569143768 /nfs/dbraw/zinc/14/37/68/569143768.db2.gz BWPVJELHAPNDQG-JOCHJYFZSA-N 0 3 400.444 5.516 50 10 HKCAHN Cc1ccc([O-])c(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1 ZINC000036347393 569143769 /nfs/dbraw/zinc/14/37/69/569143769.db2.gz BWPVJELHAPNDQG-JOCHJYFZSA-N 0 3 400.444 5.516 50 10 HKCAHN COc1cccc(CN2CCCn3cccc3[C@H]2c2ccc(C(C)(C)C)cc2)c1O ZINC000036347869 569144211 /nfs/dbraw/zinc/14/42/11/569144211.db2.gz DOYKPLGJPIRTEI-XMMPIXPASA-N 0 3 404.554 5.495 50 10 HKCAHN COc1cccc(CN2CCCn3cccc3[C@@H]2c2ccc(C(C)(C)C)cc2)c1O ZINC000036347870 569144325 /nfs/dbraw/zinc/14/43/25/569144325.db2.gz DOYKPLGJPIRTEI-DEOSSOPVSA-N 0 3 404.554 5.495 50 10 HKCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2cccc3ccccc32)C1 ZINC000043125167 526212439 /nfs/dbraw/zinc/21/24/39/526212439.db2.gz FLSFNOGHRZSFOP-IBGZPJMESA-N 0 3 413.521 5.324 50 10 HKCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc3ccccc32)C1 ZINC000043125167 526212446 /nfs/dbraw/zinc/21/24/46/526212446.db2.gz FLSFNOGHRZSFOP-IBGZPJMESA-N 0 3 413.521 5.324 50 10 HKCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc3ccccc32)C1 ZINC000043125169 526213602 /nfs/dbraw/zinc/21/36/02/526213602.db2.gz FLSFNOGHRZSFOP-LJQANCHMSA-N 0 3 413.521 5.324 50 10 HKCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc3ccccc32)C1 ZINC000043125169 526213606 /nfs/dbraw/zinc/21/36/06/526213606.db2.gz FLSFNOGHRZSFOP-LJQANCHMSA-N 0 3 413.521 5.324 50 10 HKCAHN Cc1cc(CN2CCN(c3ccccc3)CC2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000054073021 558866073 /nfs/dbraw/zinc/86/60/73/558866073.db2.gz XVRZJRLCQKYZRZ-UHFFFAOYSA-N 0 3 413.487 5.435 50 10 HKCAHN CC(C)(C)c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c(C(C)(C)C)c1 ZINC000055292318 558878686 /nfs/dbraw/zinc/87/86/86/558878686.db2.gz BDKDSGJAYUCCDW-UHFFFAOYSA-N 0 3 415.021 5.963 50 10 HKCAHN CC1=C[C@@H](N=Nc2ccccc2[N+](=O)[O-])C(N)=C(N=Nc2ccccc2[N+](=O)[O-])C1=N ZINC000137695494 559280790 /nfs/dbraw/zinc/28/07/90/559280790.db2.gz GMJVNQZGAAVHPY-HBDXVPIISA-N 0 3 420.389 5.107 50 10 HKCAHN CC1=C[C@H](N=Nc2ccccc2[N+](=O)[O-])C(N)=C(N=Nc2ccccc2[N+](=O)[O-])C1=N ZINC000137695584 569053629 /nfs/dbraw/zinc/05/36/29/569053629.db2.gz GMJVNQZGAAVHPY-BYSMVGPYSA-N 0 3 420.389 5.107 50 10 HKCAHN CC1=C[C@@H](N=Nc2ccccc2[N+](=O)[O-])C(N)=C(N=Nc2ccccc2[N+](=O)[O-])C1=N ZINC000137695676 569053610 /nfs/dbraw/zinc/05/36/10/569053610.db2.gz GMJVNQZGAAVHPY-MCIKBKBHSA-N 0 3 420.389 5.107 50 10 HKCAHN CCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000245296111 569370569 /nfs/dbraw/zinc/37/05/69/569370569.db2.gz KSIZUTVDJYRPBL-BPHHYWDRSA-N 0 3 409.618 5.008 50 10 HKCAHN CCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000245296114 569370624 /nfs/dbraw/zinc/37/06/24/569370624.db2.gz KSIZUTVDJYRPBL-NLVYQNSPSA-N 0 3 409.618 5.008 50 10 HKCAHN CCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000245296118 569370616 /nfs/dbraw/zinc/37/06/16/569370616.db2.gz KSIZUTVDJYRPBL-PIYXRGFCSA-N 0 3 409.618 5.008 50 10 HKCAHN CCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000245296123 569370590 /nfs/dbraw/zinc/37/05/90/569370590.db2.gz KSIZUTVDJYRPBL-WHLAGOTQSA-N 0 3 409.618 5.008 50 10 HKCAHN