smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCN(C(=O)CN3CCN4C(=O)C(=O)NC[C@H]4C3)CC2)cc1 ZINC000750606291 1072091379 /nfs/dbraw/zinc/09/13/79/1072091379.db2.gz JPZUDRCJKAJRPT-INIZCTEOSA-N 0 0 401.467 -1.014 20 10 HACDRN COc1ccc(N2CCN(C(=O)CN3CCN4C(=O)C(=O)NC[C@@H]4C3)CC2)cc1 ZINC000750606308 1072091185 /nfs/dbraw/zinc/09/11/85/1072091185.db2.gz JPZUDRCJKAJRPT-MRXNPFEDSA-N 0 0 401.467 -1.014 20 10 HACDRN O=C(CN1CCN2C(=O)C(=O)NC[C@H]2C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000766092983 1071618788 /nfs/dbraw/zinc/61/87/88/1071618788.db2.gz FYJCITCPGYMRDM-HNNXBMFYSA-N 0 0 419.457 -1.079 20 10 HACDRN O=C(CN1CCN2C(=O)C(=O)NC[C@@H]2C1)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000766093003 1071618733 /nfs/dbraw/zinc/61/87/33/1071618733.db2.gz FYJCITCPGYMRDM-OAHLLOKOSA-N 0 0 419.457 -1.079 20 10 HACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)NCC(=O)NCCN2CCOCC2)c1 ZINC000769815130 1071685913 /nfs/dbraw/zinc/68/59/13/1071685913.db2.gz JCJZLHNKDGPEHN-UHFFFAOYSA-N 0 0 400.457 -1.058 20 10 HACDRN CN(C)c1ccc(CNC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1 ZINC000785428596 1071570977 /nfs/dbraw/zinc/57/09/77/1071570977.db2.gz NWPZGFWZXIIKPM-UHFFFAOYSA-N 0 0 400.443 -1.274 20 10 HACDRN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)cc2)C1 ZINC000793729693 1071705148 /nfs/dbraw/zinc/70/51/48/1071705148.db2.gz AUGVLPHHJGBQPG-GDBMZVCRSA-N 0 0 417.466 -1.283 20 10 HACDRN NC(=O)[C@H]1CN(C(=O)C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CCO1 ZINC000793729695 1071705611 /nfs/dbraw/zinc/70/56/11/1071705611.db2.gz AUGVLPHHJGBQPG-GOEBONIOSA-N 0 0 417.466 -1.283 20 10 HACDRN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)cc2)C1 ZINC000793729703 1071705593 /nfs/dbraw/zinc/70/55/93/1071705593.db2.gz AUGVLPHHJGBQPG-HOCLYGCPSA-N 0 0 417.466 -1.283 20 10 HACDRN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)cc2)C1 ZINC000793729708 1071705628 /nfs/dbraw/zinc/70/56/28/1071705628.db2.gz AUGVLPHHJGBQPG-ZBFHGGJFSA-N 0 0 417.466 -1.283 20 10 HACDRN CN(C)c1ccc(CNC(=O)C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)cc1F ZINC000803661878 1072065504 /nfs/dbraw/zinc/06/55/04/1072065504.db2.gz CJOVBARWMYMMNN-UHFFFAOYSA-N 0 0 418.433 -1.135 20 10 HACDRN COc1ccc(N2CCN(CCNC(=O)C(=O)N3CCO[C@H](C(N)=O)C3)CC2)cc1 ZINC000803749461 1072065618 /nfs/dbraw/zinc/06/56/18/1072065618.db2.gz GZZPWVZDOCCWNQ-KRWDZBQOSA-N 0 0 419.482 -1.354 20 10 HACDRN COc1ccc(N2CCN(CCNC(=O)C(=O)N3CCO[C@@H](C(N)=O)C3)CC2)cc1 ZINC000803749464 1072065727 /nfs/dbraw/zinc/06/57/27/1072065727.db2.gz GZZPWVZDOCCWNQ-QGZVFWFLSA-N 0 0 419.482 -1.354 20 10 HACDRN COCCN1C(=O)C(=CNNc2ccc(S(N)(=O)=O)cn2)C(=O)NC1=S ZINC000914868935 1071481394 /nfs/dbraw/zinc/48/13/94/1071481394.db2.gz SPFYJPAXFRVKGZ-CLFYSBASSA-N 0 0 400.442 -1.581 20 10 HACDRN COCCN1C(=O)C(=CNNc2ccc(S(N)(=O)=O)cn2)C(=O)NC1=S ZINC000914868939 1071481590 /nfs/dbraw/zinc/48/15/90/1071481590.db2.gz SPFYJPAXFRVKGZ-VQHVLOKHSA-N 0 0 400.442 -1.581 20 10 HACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c1 ZINC000919812192 1071529983 /nfs/dbraw/zinc/52/99/83/1071529983.db2.gz OQPCGEANKGCIKS-UHFFFAOYSA-N 0 0 409.428 -1.265 20 10 HACDRN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2)C1 ZINC001125257899 1072125783 /nfs/dbraw/zinc/12/57/83/1072125783.db2.gz SBDIJRANEDONLX-HIFRSBDPSA-N 0 0 408.480 -1.082 20 10 HACDRN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2)C1 ZINC001125257902 1072125820 /nfs/dbraw/zinc/12/58/20/1072125820.db2.gz SBDIJRANEDONLX-ZFWWWQNUSA-N 0 0 408.480 -1.082 20 10 HACDRN Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2NC(=O)CN2C(=O)CSC2=S)c(=O)n1 ZINC001144848914 1071741420 /nfs/dbraw/zinc/74/14/20/1071741420.db2.gz ZMVCSNIYGUQSPN-GUOLCYNNSA-N 0 0 415.453 -2.336 20 10 HACDRN NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1C(=O)CSC1=S ZINC001144852534 1071741457 /nfs/dbraw/zinc/74/14/57/1071741457.db2.gz BRJYUBZIXPDIDW-QWRGUYRKSA-N 0 0 424.508 -1.226 20 10 HACDRN Cc1cn([C@H]2C[C@H](NC(=O)CN3C(=O)CSC3=S)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC001144852777 1071741353 /nfs/dbraw/zinc/74/13/53/1071741353.db2.gz IQIMNYBVIHVARB-YGOYTEALSA-N 0 0 414.465 -1.118 20 10 HACDRN Cc1cc(=O)oc2cc([O-])c(C[N@H+](C)CC(=O)N3CN[C@H](N)[C@H]4NCN[C@@H]43)cc12 ZINC001184361057 1071828099 /nfs/dbraw/zinc/82/80/99/1071828099.db2.gz VITVEPHUPIEUCN-CEXWTWQISA-N 0 0 402.455 -1.242 20 10 HACDRN Cc1cc(=O)oc2cc([O-])c(C[N@H+](C)CC(=O)N3CN[C@H](N)[C@@H]4NCN[C@H]43)cc12 ZINC001184361070 1071828267 /nfs/dbraw/zinc/82/82/67/1071828267.db2.gz VITVEPHUPIEUCN-FHWLQOOXSA-N 0 0 402.455 -1.242 20 10 HACDRN Cc1cc(=O)oc2cc([O-])c(C[N@H+](C)CC(=O)N3CN[C@H](N)[C@@H]4NCN[C@@H]43)cc12 ZINC001184361074 1071828344 /nfs/dbraw/zinc/82/83/44/1071828344.db2.gz VITVEPHUPIEUCN-GBESFXJTSA-N 0 0 402.455 -1.242 20 10 HACDRN Cc1cc(=O)oc2cc([O-])c(C[N@H+](C)CC(=O)N3CN[C@H](N)[C@H]4NCN[C@H]43)cc12 ZINC001184361077 1071828128 /nfs/dbraw/zinc/82/81/28/1071828128.db2.gz VITVEPHUPIEUCN-QYZOEREBSA-N 0 0 402.455 -1.242 20 10 HACDRN CC(=O)N1CCN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2)CC1 ZINC001296401287 1072356548 /nfs/dbraw/zinc/35/65/48/1072356548.db2.gz MJLMFASMFUHMCK-INIZCTEOSA-N 0 0 408.480 -1.116 20 10 HACDRN CN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)C1=O ZINC001334459061 1072467388 /nfs/dbraw/zinc/46/73/88/1072467388.db2.gz PXXQZZGFMAQKEQ-UHFFFAOYSA-N 0 0 408.436 -1.042 20 10 HACDRN NC(=O)C1CCN(c2ccc(CNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)cc2)CC1 ZINC001439332554 1072496684 /nfs/dbraw/zinc/49/66/84/1072496684.db2.gz UDUAKBNAYMEVMM-HNNXBMFYSA-N 0 0 408.480 -1.082 20 10 HACDRN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)[C@@H]1CS(=O)(=O)CC(=O)N1 ZINC001531986921 1072576446 /nfs/dbraw/zinc/57/64/46/1072576446.db2.gz YLYPTOXXOGMGJF-AWEZNQCLSA-N 0 0 415.493 -1.549 20 10 HACDRN COc1ccc(N2CCN(CCNC(=O)[C@@H]3CS(=O)(=O)CC(=O)N3)CC2)cc1 ZINC001544316463 1072590832 /nfs/dbraw/zinc/59/08/32/1072590832.db2.gz ZEVGBETYIGEQPI-INIZCTEOSA-N 0 0 410.496 -1.153 20 10 HACDRN COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC(NS(N)(=O)=O)C3)CC2)cc1 ZINC001631131845 1072694368 /nfs/dbraw/zinc/69/43/68/1072694368.db2.gz MKSDBONDTYHYOK-SREVYHEPSA-N 0 0 423.495 -1.096 20 10 HACDRN COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC(NS(N)(=O)=O)C3)CC2)cc1 ZINC001631131846 1072694877 /nfs/dbraw/zinc/69/48/77/1072694877.db2.gz MKSDBONDTYHYOK-VOTSOKGWSA-N 0 0 423.495 -1.096 20 10 HACDRN CN(C)S(=O)(=O)NCC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001645139830 1072737135 /nfs/dbraw/zinc/73/71/35/1072737135.db2.gz RYRNUDNYCWJASI-UHFFFAOYSA-N 0 0 404.514 -1.066 20 10 HACDRN NC(=O)CN1CCN(CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1=O ZINC001653852061 1072752646 /nfs/dbraw/zinc/75/26/46/1072752646.db2.gz RIUTXPHZCVFPDL-UHFFFAOYSA-N 0 0 407.446 -1.092 20 10 HACDRN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)NC(CO)CO)CC2)cc1 ZINC001682525764 1072789876 /nfs/dbraw/zinc/78/98/76/1072789876.db2.gz ISGORFBXSLOVBB-UHFFFAOYSA-N 0 0 416.500 -1.201 20 10 HACDRN NC(=O)CN1CCN(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CC1=O ZINC001682582821 1072790694 /nfs/dbraw/zinc/79/06/94/1072790694.db2.gz KCSVQDINBNFZIZ-UHFFFAOYSA-N 0 0 423.495 -1.240 20 10 HACDRN