smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000160405729 389387546 /nfs/dbraw/zinc/38/75/46/389387546.db2.gz FEEPFZVQOUYUPY-NWDGAFQWSA-N 1 1 267.373 0.359 10 70 CCIEMO O=C([C@@H]1COCC[NH2+]1)N1CCS[C@@H]2CCCC[C@H]21 ZINC000161426968 275006154 /nfs/dbraw/zinc/00/61/54/275006154.db2.gz JIAIRDBSSWHUBU-QJPTWQEYSA-N 1 1 270.398 0.861 10 70 CCIEMO Cc1noc([C@H]2COCCN2CCC[NH+]2CCOCC2)n1 ZINC000160860061 526672512 /nfs/dbraw/zinc/67/25/12/526672512.db2.gz JFRFEJVRYJFECC-CYBMUJFWSA-N 1 1 296.371 0.474 10 70 CCIEMO COC(C[N@@H+](C)[C@H]1CCCN(c2cccnn2)C1)OC ZINC000160938098 350708345 /nfs/dbraw/zinc/70/83/45/350708345.db2.gz PAEKKAHVYPESIU-LBPRGKRZSA-N 1 1 280.372 0.996 10 70 CCIEMO CC[N@H+]1CCC[C@@H]1CN(C)C(=O)N[C@@H]1CCOC1 ZINC000159374482 389365650 /nfs/dbraw/zinc/36/56/50/389365650.db2.gz IXOWOFBVICEZHR-VXGBXAGGSA-N 1 1 255.362 0.901 10 70 CCIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)C1=NN(C)C(=O)CC1 ZINC000160561692 519722070 /nfs/dbraw/zinc/72/20/70/519722070.db2.gz CECANFMUKATEDY-GFCCVEGCSA-N 1 1 294.399 0.831 10 70 CCIEMO CN1CCN(C(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160785414 523873017 /nfs/dbraw/zinc/87/30/17/523873017.db2.gz DKTHRJHOSJVNSZ-ZBFHGGJFSA-N 1 1 295.427 0.387 10 70 CCIEMO CCNC(=O)C[N@H+]1CCC[C@@H](c2nncn2CC)C1 ZINC000161427222 521737212 /nfs/dbraw/zinc/73/72/12/521737212.db2.gz KPOVUMYYOVWTGT-LLVKDONJSA-N 1 1 265.361 0.614 10 70 CCIEMO CCNC(=O)C[N@@H+]1CCC[C@@H](c2nncn2CC)C1 ZINC000161427222 521737211 /nfs/dbraw/zinc/73/72/11/521737211.db2.gz KPOVUMYYOVWTGT-LLVKDONJSA-N 1 1 265.361 0.614 10 70 CCIEMO O=C(N[C@@H]1CCc2ncnn2C1)N1CC[NH+](C2CC2)CC1 ZINC000161358287 279922636 /nfs/dbraw/zinc/92/26/36/279922636.db2.gz DAOQTNRBDSTVRZ-LLVKDONJSA-N 1 1 290.371 0.083 10 70 CCIEMO CCC[N@@H+](CC)CCNC(=O)N1CCC[C@H]1C(=O)NC ZINC000159412332 544694570 /nfs/dbraw/zinc/69/45/70/544694570.db2.gz TZFCNEGCMMAHTR-LBPRGKRZSA-N 1 1 284.404 0.638 10 70 CCIEMO CCn1cnnc1[C@H]1CCC[N@H+](CC(=O)N(C)C)C1 ZINC000161305984 523605182 /nfs/dbraw/zinc/60/51/82/523605182.db2.gz QDHOSCRJUNWMDN-NSHDSACASA-N 1 1 265.361 0.566 10 70 CCIEMO CCn1cnnc1[C@H]1CCC[N@@H+](CC(=O)N(C)C)C1 ZINC000161305984 523605192 /nfs/dbraw/zinc/60/51/92/523605192.db2.gz QDHOSCRJUNWMDN-NSHDSACASA-N 1 1 265.361 0.566 10 70 CCIEMO CNS(=O)(=O)CCC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160944733 350708584 /nfs/dbraw/zinc/70/85/84/350708584.db2.gz OBYFERIGNQXVGT-OLZOCXBDSA-N 1 1 290.429 0.553 10 70 CCIEMO COC(C[N@@H+](C)[C@@H]1CCCN(c2cccnn2)C1)OC ZINC000160937959 350708457 /nfs/dbraw/zinc/70/84/57/350708457.db2.gz PAEKKAHVYPESIU-GFCCVEGCSA-N 1 1 280.372 0.996 10 70 CCIEMO CC[C@](C)(O)C[N@H+]1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000161469698 523495330 /nfs/dbraw/zinc/49/53/30/523495330.db2.gz BUFCGVPSIBJRKL-MJBXVCDLSA-N 1 1 256.390 0.800 10 70 CCIEMO O=C1CCC(=O)N1CC[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000160551914 350702924 /nfs/dbraw/zinc/70/29/24/350702924.db2.gz LEDCTNSRCYBPSL-UHFFFAOYSA-N 1 1 276.340 0.738 10 70 CCIEMO CN1CCN(C(=O)C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160785286 523874026 /nfs/dbraw/zinc/87/40/26/523874026.db2.gz DKTHRJHOSJVNSZ-GDBMZVCRSA-N 1 1 295.427 0.387 10 70 CCIEMO COC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCO[C@@H](C)C2)C1 ZINC000218047642 616289297 /nfs/dbraw/zinc/28/92/97/616289297.db2.gz PTWVRGFEPCVNAP-NWDGAFQWSA-N 1 1 284.356 0.119 10 70 CCIEMO COC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2CCO[C@@H](C)C2)C1 ZINC000218047642 616289300 /nfs/dbraw/zinc/28/93/00/616289300.db2.gz PTWVRGFEPCVNAP-NWDGAFQWSA-N 1 1 284.356 0.119 10 70 CCIEMO Cn1c(=O)cccc1C(=O)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000161455869 350721612 /nfs/dbraw/zinc/72/16/12/350721612.db2.gz FCTHSDZXHDWBIZ-GFCCVEGCSA-N 1 1 275.352 0.696 10 70 CCIEMO COc1ccc(C(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)nn1 ZINC000160266462 389384691 /nfs/dbraw/zinc/38/46/91/389384691.db2.gz NYSOZDDFIPLJFV-GHMZBOCLSA-N 1 1 276.340 0.794 10 70 CCIEMO COCCS(=O)(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160283979 389385431 /nfs/dbraw/zinc/38/54/31/389385431.db2.gz UAJWLUXUOIRGDO-GFCCVEGCSA-N 1 1 278.418 0.673 10 70 CCIEMO COC(C[N@H+]1CCCN(c2cccnn2)CC1)OC ZINC000160935330 389403288 /nfs/dbraw/zinc/40/32/88/389403288.db2.gz JLIRZZPSQOZTMA-UHFFFAOYSA-N 1 1 266.345 0.608 10 70 CCIEMO COC(C[N@H+]1C[C@@H](C)[C@@H](N2CCOCC2)C1)OC ZINC000161469395 522533411 /nfs/dbraw/zinc/53/34/11/522533411.db2.gz RVELDEKQQSPTEQ-NEPJUHHUSA-N 1 1 258.362 0.258 10 70 CCIEMO Cc1noc([C@@H]2COCCN2CCC[NH+]2CCOCC2)n1 ZINC000160859975 526657765 /nfs/dbraw/zinc/65/77/65/526657765.db2.gz JFRFEJVRYJFECC-ZDUSSCGKSA-N 1 1 296.371 0.474 10 70 CCIEMO COc1cccc(F)c1[C@@H](C)NC(=O)[C@@H]1COCC[NH2+]1 ZINC000161049772 350711095 /nfs/dbraw/zinc/71/10/95/350711095.db2.gz BVFDIMMOWKHQDL-KOLCDFICSA-N 1 1 282.315 1.000 10 70 CCIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)CN1CSCC1=O ZINC000160394357 389387448 /nfs/dbraw/zinc/38/74/48/389387448.db2.gz FLCHLGWMYCQLRX-GFCCVEGCSA-N 1 1 299.440 0.756 10 70 CCIEMO O=C([C@@H]1COCC[NH2+]1)N1CCS[C@@H]2CCCC[C@@H]21 ZINC000161427167 296056556 /nfs/dbraw/zinc/05/65/56/296056556.db2.gz JIAIRDBSSWHUBU-SDDRHHMPSA-N 1 1 270.398 0.861 10 70 CCIEMO CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@@H]1COCC[NH2+]1 ZINC000160861496 389401304 /nfs/dbraw/zinc/40/13/04/389401304.db2.gz RJJKDVBQJMLQSG-LSDHHAIUSA-N 1 1 292.379 0.865 10 70 CCIEMO Cc1cc(NC(=O)C(=O)N[C@@H]2C[N@@H+](C(C)C)C[C@@H]2C)no1 ZINC000161359545 389405191 /nfs/dbraw/zinc/40/51/91/389405191.db2.gz OQFJRFIEOCYSNJ-GXSJLCMTSA-N 1 1 294.355 0.766 10 70 CCIEMO CC[N@H+]1CCCN(C(=O)N[C@H]2CCCn3ncnc32)CC1 ZINC000159959744 276162317 /nfs/dbraw/zinc/16/23/17/276162317.db2.gz HPRKCJAUZIVVEI-LBPRGKRZSA-N 1 1 292.387 0.850 10 70 CCIEMO COC(=O)CCC(=O)N[C@H]1C[N@H+](C(C)C)C[C@H]1C ZINC000161079782 522944901 /nfs/dbraw/zinc/94/49/01/522944901.db2.gz JLORVFCPXMCYJO-MNOVXSKESA-N 1 1 256.346 0.785 10 70 CCIEMO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)NC2CC2)C1 ZINC000161312064 523596600 /nfs/dbraw/zinc/59/66/00/523596600.db2.gz OGGCODLUCGZJAU-LLVKDONJSA-N 1 1 277.372 0.756 10 70 CCIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)NC2CC2)C1 ZINC000161312064 523596608 /nfs/dbraw/zinc/59/66/08/523596608.db2.gz OGGCODLUCGZJAU-LLVKDONJSA-N 1 1 277.372 0.756 10 70 CCIEMO COC(=O)NCCC(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160523614 350701894 /nfs/dbraw/zinc/70/18/94/350701894.db2.gz BYUXDQNLYIKRBE-GFCCVEGCSA-N 1 1 285.388 0.969 10 70 CCIEMO CCS(=O)(=O)NCC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160938361 280024582 /nfs/dbraw/zinc/02/45/82/280024582.db2.gz ZWNPAPIPYXGLEL-CHWSQXEVSA-N 1 1 290.429 0.553 10 70 CCIEMO CCOCCNC(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000161013495 519943197 /nfs/dbraw/zinc/94/31/97/519943197.db2.gz RZSJYOGMNNHXDV-HIFRSBDPSA-N 1 1 284.400 0.766 10 70 CCIEMO C[C@@H](O)c1cc2n(n1)CC[N@H+](CCc1nccn1C)C2 ZINC000217149449 351945114 /nfs/dbraw/zinc/94/51/14/351945114.db2.gz JNLDHOXMTHQZAV-LLVKDONJSA-N 1 1 275.356 0.728 10 70 CCIEMO C[C@@H](O)c1cc2n(n1)CC[N@@H+](CCc1nccn1C)C2 ZINC000217149449 351945116 /nfs/dbraw/zinc/94/51/16/351945116.db2.gz JNLDHOXMTHQZAV-LLVKDONJSA-N 1 1 275.356 0.728 10 70 CCIEMO O=C(N[C@H]1CCc2ncnn2C1)N1CC[NH+](C2CC2)CC1 ZINC000161358412 284240088 /nfs/dbraw/zinc/24/00/88/284240088.db2.gz DAOQTNRBDSTVRZ-NSHDSACASA-N 1 1 290.371 0.083 10 70 CCIEMO COC(C[N@@H+]1C[C@H](N2CCOCC2)[C@@H](C)C1)OC ZINC000161469513 277178916 /nfs/dbraw/zinc/17/89/16/277178916.db2.gz RVELDEKQQSPTEQ-RYUDHWBXSA-N 1 1 258.362 0.258 10 70 CCIEMO CCC[N@@H+](CC)CCNC(=O)N1CCC[C@@H]1C(=O)NC ZINC000159412201 544693983 /nfs/dbraw/zinc/69/39/83/544693983.db2.gz TZFCNEGCMMAHTR-GFCCVEGCSA-N 1 1 284.404 0.638 10 70 CCIEMO OCC1(C[N@H+]2CC[C@]3(O)CCCC[C@H]3C2)COC1 ZINC000161014869 527522324 /nfs/dbraw/zinc/52/23/24/527522324.db2.gz RKCGIHOMJUDNCJ-GXTWGEPZSA-N 1 1 255.358 0.622 10 70 CCIEMO COC(C[N@H+]1CCCN(c2ccc(C)nn2)CC1)OC ZINC000160936461 389403203 /nfs/dbraw/zinc/40/32/03/389403203.db2.gz SUEQNNYNZVTPAM-UHFFFAOYSA-N 1 1 280.372 0.916 10 70 CCIEMO COC(=O)CCC(=O)N[C@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000161079911 522945523 /nfs/dbraw/zinc/94/55/23/522945523.db2.gz JLORVFCPXMCYJO-QWRGUYRKSA-N 1 1 256.346 0.785 10 70 CCIEMO Cn1cc(C[N@@H+]2CCC[C@@H]2C(N)=O)c(-c2ccncc2)n1 ZINC000160362377 527202448 /nfs/dbraw/zinc/20/24/48/527202448.db2.gz TWJJBYXLUUBJPC-CYBMUJFWSA-N 1 1 285.351 0.932 10 70 CCIEMO Cn1cc(C[N@H+]2CCC[C@@H]2C(N)=O)c(-c2ccncc2)n1 ZINC000160362377 527202455 /nfs/dbraw/zinc/20/24/55/527202455.db2.gz TWJJBYXLUUBJPC-CYBMUJFWSA-N 1 1 285.351 0.932 10 70 CCIEMO CCN(C[C@H](O)c1ccc(C)cc1)C(=O)[C@@H]1COCC[NH2+]1 ZINC000160861366 389401216 /nfs/dbraw/zinc/40/12/16/389401216.db2.gz RJJKDVBQJMLQSG-GJZGRUSLSA-N 1 1 292.379 0.865 10 70 CCIEMO CC[C@](C)(O)C[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000160444131 523494759 /nfs/dbraw/zinc/49/47/59/523494759.db2.gz PZVFFTLDRNASFA-ZFWWWQNUSA-N 1 1 284.400 0.718 10 70 CCIEMO O=C(CC[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1)N1CCOCC1 ZINC000160747091 526494309 /nfs/dbraw/zinc/49/43/09/526494309.db2.gz ZXADPUKCXXEYHC-HOCLYGCPSA-N 1 1 296.411 0.862 10 70 CCIEMO O=C1CCC(=O)N1CC[N@H+]1CC[C@]2(O)CCCC[C@H]2C1 ZINC000160807977 526963700 /nfs/dbraw/zinc/96/37/00/526963700.db2.gz AACVXAWLGWRHEQ-SWLSCSKDSA-N 1 1 280.368 0.762 10 70 CCIEMO CN(CCC1CCOCC1)C(=O)[C@H]1COCC[NH2+]1 ZINC000160351641 397418246 /nfs/dbraw/zinc/41/82/46/397418246.db2.gz CHGOGTDIKUHMFB-GFCCVEGCSA-N 1 1 256.346 0.250 10 70 CCIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)[C@@H](C)N2CCN(C)CC2)C1 ZINC000161294793 519692338 /nfs/dbraw/zinc/69/23/38/519692338.db2.gz WTSNXSIKCYZYFT-KFWWJZLASA-N 1 1 296.459 0.467 10 70 CCIEMO CO[C@@]1(C[N@H+]2CCN3CCCC[C@@H]3C2)CCOC1 ZINC000161368678 350719258 /nfs/dbraw/zinc/71/92/58/350719258.db2.gz PIVAPAYQFYKKSY-ZIAGYGMSSA-N 1 1 254.374 0.962 10 70 CCIEMO CO[C@@]1(CN2CC[N@@H+]3CCCC[C@@H]3C2)CCOC1 ZINC000161368678 350719262 /nfs/dbraw/zinc/71/92/62/350719262.db2.gz PIVAPAYQFYKKSY-ZIAGYGMSSA-N 1 1 254.374 0.962 10 70 CCIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2nccnc2N)C1 ZINC000161188423 350714554 /nfs/dbraw/zinc/71/45/54/350714554.db2.gz RVDURZXFZJVGCR-ZJUUUORDSA-N 1 1 263.345 0.517 10 70 CCIEMO Cn1c(=O)cccc1C(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000161455960 350721558 /nfs/dbraw/zinc/72/15/58/350721558.db2.gz FCTHSDZXHDWBIZ-LBPRGKRZSA-N 1 1 275.352 0.696 10 70 CCIEMO COC(=O)CCNC(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160592642 277318929 /nfs/dbraw/zinc/31/89/29/277318929.db2.gz WTEIDGYQIPAILL-IUODEOHRSA-N 1 1 298.383 0.293 10 70 CCIEMO CC(C)(C)C(=O)N1CCC(C[N@H+]2CCO[C@H](CO)C2)CC1 ZINC000160065383 389379495 /nfs/dbraw/zinc/37/94/95/389379495.db2.gz CUADWTGWCKSVPJ-AWEZNQCLSA-N 1 1 298.427 0.964 10 70 CCIEMO C[C@H](O)c1cc2n(n1)CC[N@H+](CCc1nccn1C)C2 ZINC000217149457 351944882 /nfs/dbraw/zinc/94/48/82/351944882.db2.gz JNLDHOXMTHQZAV-NSHDSACASA-N 1 1 275.356 0.728 10 70 CCIEMO C[C@H](O)c1cc2n(n1)CC[N@@H+](CCc1nccn1C)C2 ZINC000217149457 351944886 /nfs/dbraw/zinc/94/48/86/351944886.db2.gz JNLDHOXMTHQZAV-NSHDSACASA-N 1 1 275.356 0.728 10 70 CCIEMO O=C(N[C@@H]1CCOC1)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000159474965 389367709 /nfs/dbraw/zinc/36/77/09/389367709.db2.gz XSNZKQANXIMQHL-NEPJUHHUSA-N 1 1 253.346 0.655 10 70 CCIEMO COCC[N@H+]1CCN(Cc2nsc(N(C)C)n2)C[C@@H]1C ZINC000159920340 389376407 /nfs/dbraw/zinc/37/64/07/389376407.db2.gz ZTYJRVKXYWXTRX-NSHDSACASA-N 1 1 299.444 0.757 10 70 CCIEMO OCC1(C[N@H+]2CC[C@@]3(O)CCCC[C@H]3C2)COC1 ZINC000161014797 350710007 /nfs/dbraw/zinc/71/00/07/350710007.db2.gz RKCGIHOMJUDNCJ-JSGCOSHPSA-N 1 1 255.358 0.622 10 70 CCIEMO COCC[N@H+]1CCN(Cc2nsc(N(C)C)n2)C[C@H]1C ZINC000159920205 389376012 /nfs/dbraw/zinc/37/60/12/389376012.db2.gz ZTYJRVKXYWXTRX-LLVKDONJSA-N 1 1 299.444 0.757 10 70 CCIEMO CO[C@]1(C[N@H+]2CCN3CCCC[C@@H]3C2)CCOC1 ZINC000161368546 350719189 /nfs/dbraw/zinc/71/91/89/350719189.db2.gz PIVAPAYQFYKKSY-KGLIPLIRSA-N 1 1 254.374 0.962 10 70 CCIEMO CO[C@]1(CN2CC[N@@H+]3CCCC[C@@H]3C2)CCOC1 ZINC000161368546 350719192 /nfs/dbraw/zinc/71/91/92/350719192.db2.gz PIVAPAYQFYKKSY-KGLIPLIRSA-N 1 1 254.374 0.962 10 70 CCIEMO CC(C)C[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1c[nH]cn1 ZINC000160268329 389384699 /nfs/dbraw/zinc/38/46/99/389384699.db2.gz JNXLCZJQGWFFRF-LLVKDONJSA-N 1 1 286.401 0.808 10 70 CCIEMO COC(=O)CNC(=O)CC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160736714 523189068 /nfs/dbraw/zinc/18/90/68/523189068.db2.gz MJJIQHMIEVKAMU-DOMZBBRYSA-N 1 1 298.383 0.293 10 70 CCIEMO Cn1cc(C[N@@H+]2CCC[C@H]2C(N)=O)c(-c2ccncc2)n1 ZINC000160362515 527203062 /nfs/dbraw/zinc/20/30/62/527203062.db2.gz TWJJBYXLUUBJPC-ZDUSSCGKSA-N 1 1 285.351 0.932 10 70 CCIEMO Cn1cc(C[N@H+]2CCC[C@H]2C(N)=O)c(-c2ccncc2)n1 ZINC000160362515 527203063 /nfs/dbraw/zinc/20/30/63/527203063.db2.gz TWJJBYXLUUBJPC-ZDUSSCGKSA-N 1 1 285.351 0.932 10 70 CCIEMO CNS(=O)(=O)CCC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160944604 277034959 /nfs/dbraw/zinc/03/49/59/277034959.db2.gz OBYFERIGNQXVGT-CHWSQXEVSA-N 1 1 290.429 0.553 10 70 CCIEMO O=C([C@@H]1COCC[NH2+]1)N1CCS[C@H]2CCCC[C@@H]21 ZINC000161427243 350720433 /nfs/dbraw/zinc/72/04/33/350720433.db2.gz JIAIRDBSSWHUBU-SRVKXCTJSA-N 1 1 270.398 0.861 10 70 CCIEMO O=C(CC[N@H+]1CC[C@]2(O)CCCC[C@H]2C1)N1CCOCC1 ZINC000160747203 526494560 /nfs/dbraw/zinc/49/45/60/526494560.db2.gz ZXADPUKCXXEYHC-GOEBONIOSA-N 1 1 296.411 0.862 10 70 CCIEMO CC(C)[N@@H+]1C[C@H](NC(=O)CC(=O)N(C)C)[C@@H](C)C1 ZINC000161215435 389405330 /nfs/dbraw/zinc/40/53/30/389405330.db2.gz XBUDGJUJNBZNOD-QWRGUYRKSA-N 1 1 255.362 0.310 10 70 CCIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2nccnc2N)[C@@H](C)C1 ZINC000161188492 350715153 /nfs/dbraw/zinc/71/51/53/350715153.db2.gz RVDURZXFZJVGCR-UWVGGRQHSA-N 1 1 263.345 0.517 10 70 CCIEMO O=C([C@@H]1COCC[NH2+]1)N1CCS[C@H]2CCCC[C@H]21 ZINC000161427061 304371072 /nfs/dbraw/zinc/37/10/72/304371072.db2.gz JIAIRDBSSWHUBU-TUAOUCFPSA-N 1 1 270.398 0.861 10 70 CCIEMO CC(C)C[N@H+]1CCC[C@@H]1CNS(=O)(=O)N(C)C ZINC000160292841 389385721 /nfs/dbraw/zinc/38/57/21/389385721.db2.gz IRCKGQQYGZUGAG-LLVKDONJSA-N 1 1 263.407 0.503 10 70 CCIEMO O=C1CNC(=O)N1CCC[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000160733842 527009180 /nfs/dbraw/zinc/00/91/80/527009180.db2.gz UZFOBLPISCLHQB-WFASDCNBSA-N 1 1 295.383 0.555 10 70 CCIEMO COc1cccc(F)c1[C@H](C)NC(=O)[C@H]1COCC[NH2+]1 ZINC000161049887 350710758 /nfs/dbraw/zinc/71/07/58/350710758.db2.gz BVFDIMMOWKHQDL-GXSJLCMTSA-N 1 1 282.315 1.000 10 70 CCIEMO CNC(=O)NC(=O)CC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160745645 283349831 /nfs/dbraw/zinc/34/98/31/283349831.db2.gz VVISZQXEIKFFMC-BXUZGUMPSA-N 1 1 283.372 0.459 10 70 CCIEMO CC[N@H+]1CCCN(C(=O)N[C@@H]2CCCn3ncnc32)CC1 ZINC000159959621 276162017 /nfs/dbraw/zinc/16/20/17/276162017.db2.gz HPRKCJAUZIVVEI-GFCCVEGCSA-N 1 1 292.387 0.850 10 70 CCIEMO CNC(=O)NC(=O)CC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160745782 389397615 /nfs/dbraw/zinc/39/76/15/389397615.db2.gz VVISZQXEIKFFMC-RISCZKNCSA-N 1 1 283.372 0.459 10 70 CCIEMO CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)[C@@H]1COCC[NH2+]1 ZINC000159666454 544693757 /nfs/dbraw/zinc/69/37/57/544693757.db2.gz LIYFWXSTGPHMGV-FRRDWIJNSA-N 1 1 284.400 0.932 10 70 CCIEMO CS(=O)(=O)CC[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000161142944 525122898 /nfs/dbraw/zinc/12/28/98/525122898.db2.gz SRIYLKMPENRHRL-LBPRGKRZSA-N 1 1 283.397 0.860 10 70 CCIEMO CS(=O)(=O)CC[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000161142944 525122906 /nfs/dbraw/zinc/12/29/06/525122906.db2.gz SRIYLKMPENRHRL-LBPRGKRZSA-N 1 1 283.397 0.860 10 70 CCIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)CC(=O)N(C)C)C1 ZINC000161215334 389405074 /nfs/dbraw/zinc/40/50/74/389405074.db2.gz XBUDGJUJNBZNOD-MNOVXSKESA-N 1 1 255.362 0.310 10 70 CCIEMO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)N(C)C)C1 ZINC000161305857 523597056 /nfs/dbraw/zinc/59/70/56/523597056.db2.gz QDHOSCRJUNWMDN-LLVKDONJSA-N 1 1 265.361 0.566 10 70 CCIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)N(C)C)C1 ZINC000161305857 523597064 /nfs/dbraw/zinc/59/70/64/523597064.db2.gz QDHOSCRJUNWMDN-LLVKDONJSA-N 1 1 265.361 0.566 10 70 CCIEMO CCN(C)S(=O)(=O)NC[C@H]1CCC[N@H+]1CC(C)C ZINC000160271566 389384744 /nfs/dbraw/zinc/38/47/44/389384744.db2.gz LTAYETPJXFFPFM-GFCCVEGCSA-N 1 1 277.434 0.893 10 70 CCIEMO CCNC(=O)C[N@@H+]1CCC[C@H](c2nncn2CC)C1 ZINC000161427102 521737257 /nfs/dbraw/zinc/73/72/57/521737257.db2.gz KPOVUMYYOVWTGT-NSHDSACASA-N 1 1 265.361 0.614 10 70 CCIEMO CCNC(=O)C[N@H+]1CCC[C@H](c2nncn2CC)C1 ZINC000161427102 521737258 /nfs/dbraw/zinc/73/72/58/521737258.db2.gz KPOVUMYYOVWTGT-NSHDSACASA-N 1 1 265.361 0.614 10 70 CCIEMO O=C1CNC(=O)N1CCC[N@H+]1CC[C@]2(O)CCCC[C@H]2C1 ZINC000160733963 527008741 /nfs/dbraw/zinc/00/87/41/527008741.db2.gz UZFOBLPISCLHQB-SWLSCSKDSA-N 1 1 295.383 0.555 10 70 CCIEMO COc1cccc(F)c1[C@@H](C)NC(=O)[C@H]1COCC[NH2+]1 ZINC000161049986 350711337 /nfs/dbraw/zinc/71/13/37/350711337.db2.gz BVFDIMMOWKHQDL-MWLCHTKSSA-N 1 1 282.315 1.000 10 70 CCIEMO CC[C@@](C)(O)C[N@H+]1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000160444254 523664267 /nfs/dbraw/zinc/66/42/67/523664267.db2.gz PZVFFTLDRNASFA-DZGCQCFKSA-N 1 1 284.400 0.718 10 70 CCIEMO CCS(=O)(=O)NCC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160938452 350708360 /nfs/dbraw/zinc/70/83/60/350708360.db2.gz ZWNPAPIPYXGLEL-OLZOCXBDSA-N 1 1 290.429 0.553 10 70 CCIEMO CC(C)(C)C(=O)N1CCC(C[N@H+]2CCO[C@@H](CO)C2)CC1 ZINC000160065529 389379124 /nfs/dbraw/zinc/37/91/24/389379124.db2.gz CUADWTGWCKSVPJ-CQSZACIVSA-N 1 1 298.427 0.964 10 70 CCIEMO CCN1CCO[C@H](C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)C1 ZINC000161103979 521707949 /nfs/dbraw/zinc/70/79/49/521707949.db2.gz AUNHAAHOUQODSG-MJBXVCDLSA-N 1 1 283.416 0.552 10 70 CCIEMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)N[C@@H]1CCOC1 ZINC000159475269 389367250 /nfs/dbraw/zinc/36/72/50/389367250.db2.gz MLGZAYYDVJLAEQ-IJLUTSLNSA-N 1 1 253.346 0.653 10 70 CCIEMO CC[N@H+]1CCC[C@H]1CN(C)C(=O)N[C@@H]1CCOC1 ZINC000159374618 389365738 /nfs/dbraw/zinc/36/57/38/389365738.db2.gz IXOWOFBVICEZHR-NEPJUHHUSA-N 1 1 255.362 0.901 10 70 CCIEMO COC(=O)CNC(=O)CC[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160736587 277062408 /nfs/dbraw/zinc/06/24/08/277062408.db2.gz MJJIQHMIEVKAMU-IUODEOHRSA-N 1 1 298.383 0.293 10 70 CCIEMO COC(=O)CCNC(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160592756 523092945 /nfs/dbraw/zinc/09/29/45/523092945.db2.gz WTEIDGYQIPAILL-DOMZBBRYSA-N 1 1 298.383 0.293 10 70 CCIEMO CC[C@@H](C)[N@@H+](C)CCNC(=O)C1=NNC(=O)CC1 ZINC000217408548 130760263 /nfs/dbraw/zinc/76/02/63/130760263.db2.gz MWSZRTFJNGJPRE-SECBINFHSA-N 1 1 254.334 0.099 10 70 CCIEMO CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)[C@H]1COCC[NH2+]1 ZINC000160861705 389401388 /nfs/dbraw/zinc/40/13/88/389401388.db2.gz RJJKDVBQJMLQSG-HUUCEWRRSA-N 1 1 292.379 0.865 10 70 CCIEMO CCOCCNC(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000161013337 519942940 /nfs/dbraw/zinc/94/29/40/519942940.db2.gz RZSJYOGMNNHXDV-UKRRQHHQSA-N 1 1 284.400 0.766 10 70 CCIEMO CCn1cnnc1[C@H]1CCC[N@H+](CC(=O)NC2CC2)C1 ZINC000161312199 523605356 /nfs/dbraw/zinc/60/53/56/523605356.db2.gz OGGCODLUCGZJAU-NSHDSACASA-N 1 1 277.372 0.756 10 70 CCIEMO CCn1cnnc1[C@H]1CCC[N@@H+](CC(=O)NC2CC2)C1 ZINC000161312199 523605368 /nfs/dbraw/zinc/60/53/68/523605368.db2.gz OGGCODLUCGZJAU-NSHDSACASA-N 1 1 277.372 0.756 10 70 CCIEMO O=C1CCC(=O)N1CC[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000160807841 526963110 /nfs/dbraw/zinc/96/31/10/526963110.db2.gz AACVXAWLGWRHEQ-WFASDCNBSA-N 1 1 280.368 0.762 10 70 CCIEMO CN(CCC1CCOCC1)C(=O)[C@@H]1COCC[NH2+]1 ZINC000160351523 397418107 /nfs/dbraw/zinc/41/81/07/397418107.db2.gz CHGOGTDIKUHMFB-LBPRGKRZSA-N 1 1 256.346 0.250 10 70 CCIEMO CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)[C@@H]1COCC[NH2+]1 ZINC000159666198 544694399 /nfs/dbraw/zinc/69/43/99/544694399.db2.gz LIYFWXSTGPHMGV-RWMBFGLXSA-N 1 1 284.400 0.932 10 70 CCIEMO COC(=O)Cn1cc(CC[N@H+]2CCS[C@@H](C)C2)nn1 ZINC000159841744 389374753 /nfs/dbraw/zinc/37/47/53/389374753.db2.gz QLKCHXZSZBZWJP-JTQLQIEISA-N 1 1 284.385 0.431 10 70 CCIEMO COc1ccc(C(=O)N2C[C@H]3CCC[N@H+]3C[C@@H]2C)nn1 ZINC000160266627 389384804 /nfs/dbraw/zinc/38/48/04/389384804.db2.gz NYSOZDDFIPLJFV-WDEREUQCSA-N 1 1 276.340 0.794 10 70 CCIEMO CCO[C@@H]1C[C@@H](N(C)C(=O)[C@@H]2COCC[NH2+]2)C1(C)C ZINC000160499131 389391423 /nfs/dbraw/zinc/39/14/23/389391423.db2.gz FGRBULRBTJOWLE-QJPTWQEYSA-N 1 1 270.373 0.637 10 70 CCIEMO CCO[C@@H]1C[C@H](N(C)C(=O)[C@@H]2COCC[NH2+]2)C1(C)C ZINC000160498843 389391491 /nfs/dbraw/zinc/39/14/91/389391491.db2.gz FGRBULRBTJOWLE-SDDRHHMPSA-N 1 1 270.373 0.637 10 70 CCIEMO Cn1nccc1/C=C/C(=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000160377998 527591293 /nfs/dbraw/zinc/59/12/93/527591293.db2.gz GQQLJNDVZJIIOD-NNTXTVRGSA-N 1 1 290.367 0.413 10 70 CCIEMO Cn1nccc1/C=C/C(=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000160377998 527591301 /nfs/dbraw/zinc/59/13/01/527591301.db2.gz GQQLJNDVZJIIOD-NNTXTVRGSA-N 1 1 290.367 0.413 10 70 CCIEMO Cn1nccc1/C=C/C(=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000160377908 527591669 /nfs/dbraw/zinc/59/16/69/527591669.db2.gz GQQLJNDVZJIIOD-ISZGNANSSA-N 1 1 290.367 0.413 10 70 CCIEMO Cn1nccc1/C=C/C(=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000160377908 527591672 /nfs/dbraw/zinc/59/16/72/527591672.db2.gz GQQLJNDVZJIIOD-ISZGNANSSA-N 1 1 290.367 0.413 10 70 CCIEMO C[C@H](C[C@H](O)c1ccccc1)NC(=O)[C@@H]1COCC[NH2+]1 ZINC000161508817 350723127 /nfs/dbraw/zinc/72/31/27/350723127.db2.gz NKOICKKSMQGGHJ-XBFCOCLRSA-N 1 1 278.352 0.603 10 70 CCIEMO Cc1cc(NC(=O)C(=O)N[C@H]2C[N@@H+](C(C)C)C[C@@H]2C)no1 ZINC000161359672 389405424 /nfs/dbraw/zinc/40/54/24/389405424.db2.gz OQFJRFIEOCYSNJ-ONGXEEELSA-N 1 1 294.355 0.766 10 70 CCIEMO CCN(C[C@H](O)c1ccc(C)cc1)C(=O)[C@H]1COCC[NH2+]1 ZINC000160861606 389401028 /nfs/dbraw/zinc/40/10/28/389401028.db2.gz RJJKDVBQJMLQSG-CABCVRRESA-N 1 1 292.379 0.865 10 70 CCIEMO CS(=O)(=O)CC[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000161142820 525122228 /nfs/dbraw/zinc/12/22/28/525122228.db2.gz SRIYLKMPENRHRL-GFCCVEGCSA-N 1 1 283.397 0.860 10 70 CCIEMO CS(=O)(=O)CC[N@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000161142820 525122235 /nfs/dbraw/zinc/12/22/35/525122235.db2.gz SRIYLKMPENRHRL-GFCCVEGCSA-N 1 1 283.397 0.860 10 70 CCIEMO O=C1CNC(=O)N1CC[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000160552033 527010160 /nfs/dbraw/zinc/01/01/60/527010160.db2.gz LDAXDQLQECSZLG-UHFFFAOYSA-N 1 1 277.328 0.141 10 70 CCIEMO O[C@H](CN1CCOCC1)C[N@H+]1CC[C@]2(O)CCCC[C@H]2C1 ZINC000161119469 350712992 /nfs/dbraw/zinc/71/29/92/350712992.db2.gz ARMCVVYWTFZPHQ-ARFHVFGLSA-N 1 1 298.427 0.307 10 70 CCIEMO CN(C)C(=O)CC(=O)N(C)CC(C)(C)C[NH+]1CCOCC1 ZINC000159620953 350682995 /nfs/dbraw/zinc/68/29/95/350682995.db2.gz IWSBQCCCEBHDLZ-UHFFFAOYSA-N 1 1 299.415 0.282 10 70 CCIEMO COc1cccc(F)c1[C@H](C)NC(=O)[C@@H]1COCC[NH2+]1 ZINC000161049650 350711176 /nfs/dbraw/zinc/71/11/76/350711176.db2.gz BVFDIMMOWKHQDL-ONGXEEELSA-N 1 1 282.315 1.000 10 70 CCIEMO O=C(N[C@@H]1CCOC1)N1CC[N@H+]2CCCC[C@@H]2C1 ZINC000159475121 389367831 /nfs/dbraw/zinc/36/78/31/389367831.db2.gz XSNZKQANXIMQHL-VXGBXAGGSA-N 1 1 253.346 0.655 10 70 CCIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000160405599 389387941 /nfs/dbraw/zinc/38/79/41/389387941.db2.gz FEEPFZVQOUYUPY-VXGBXAGGSA-N 1 1 267.373 0.359 10 70 CCIEMO Cn1ccnc1C[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000160901636 350708019 /nfs/dbraw/zinc/70/80/19/350708019.db2.gz OOUATHHSMJZWPP-UHFFFAOYSA-N 1 1 289.383 0.989 10 70 CCIEMO C[C@H](C[C@@H](O)c1ccccc1)NC(=O)[C@@H]1COCC[NH2+]1 ZINC000161509040 350723000 /nfs/dbraw/zinc/72/30/00/350723000.db2.gz NKOICKKSMQGGHJ-KWCYVHTRSA-N 1 1 278.352 0.603 10 70 CCIEMO O[C@H](CN1CCOCC1)C[N@H+]1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000161119347 285351976 /nfs/dbraw/zinc/35/19/76/285351976.db2.gz ARMCVVYWTFZPHQ-XHSDSOJGSA-N 1 1 298.427 0.307 10 70 CCIEMO