smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)OC ZINC000002347177 204034846 /nfs/dbraw/zinc/03/48/46/204034846.db2.gz VGOZTVONWLOFNF-HNNXBMFYSA-N 0 3 354.454 3.817 50 30 FHEAHN COc1cccc(CN(Cc2ccc(C#N)cc2)C2CCC(O)CC2)c1 ZINC000057265620 205237276 /nfs/dbraw/zinc/23/72/76/205237276.db2.gz NHPXHBXOHMTBRI-UHFFFAOYSA-N 0 3 350.462 3.873 50 30 FHEAHN N#Cc1ccc(CN2CCC[C@@H](c3nncn3Cc3ccccc3)C2)cc1 ZINC000065287802 205334179 /nfs/dbraw/zinc/33/41/79/205334179.db2.gz SASNVZIZIVSPEY-OAQYLSRUSA-N 0 3 357.461 3.578 50 30 FHEAHN C=CCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1 ZINC000007274935 518953545 /nfs/dbraw/zinc/95/35/45/518953545.db2.gz RUEFODZJGRRHJA-UHFFFAOYSA-N 0 3 363.255 3.707 50 30 FHEAHN C=CCc1ccccc1OCc1ccc(C(=O)N2CCN3CCC[C@@H]3C2)o1 ZINC000028233699 519146821 /nfs/dbraw/zinc/14/68/21/519146821.db2.gz UXJUVPUECJJGDK-GOSISDBHSA-N 0 3 366.461 3.507 50 30 FHEAHN Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCCN(C)C)o3)o2)cc1 ZINC000020891020 525444211 /nfs/dbraw/zinc/44/42/11/525444211.db2.gz OOAJPZLYOWXITL-UHFFFAOYSA-N 0 3 366.421 3.667 50 30 FHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1Br ZINC000001041948 570475400 /nfs/dbraw/zinc/47/54/00/570475400.db2.gz GDBJHOUZVNOFOS-LBPRGKRZSA-N 0 3 354.207 3.826 50 30 FHEAHN CS(=O)(=O)OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1 ZINC000033756459 571066412 /nfs/dbraw/zinc/06/64/12/571066412.db2.gz CNGZDVMAVFKQNH-UHFFFAOYSA-N 0 3 373.518 3.782 50 30 FHEAHN CN(CCC(=O)Nc1sccc1C#N)Cc1ccc(OC(F)F)cc1 ZINC000025221118 571141493 /nfs/dbraw/zinc/14/14/93/571141493.db2.gz MJNKXUONXMRRKW-UHFFFAOYSA-N 0 3 365.405 3.682 50 30 FHEAHN C=CCn1c(SCCN2CC[C@H](C)C2)nnc1-c1ccccc1OC ZINC000075108805 571155831 /nfs/dbraw/zinc/15/58/31/571155831.db2.gz PXVSQGFKCFZMSK-HNNXBMFYSA-N 0 3 358.511 3.574 50 30 FHEAHN CC1CCN(c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cn2)CC1 ZINC000095468934 571330573 /nfs/dbraw/zinc/33/05/73/571330573.db2.gz CHKQPZSDYFDWST-KRWDZBQOSA-N 0 3 373.460 3.695 50 30 FHEAHN CN1CCC[C@H](CN(CCc2ccccc2)C(=O)c2ccccc2C#N)C1 ZINC000095527816 571331266 /nfs/dbraw/zinc/33/12/66/571331266.db2.gz UUXNEWNWYLPKEQ-FQEVSTJZSA-N 0 3 361.489 3.585 50 30 FHEAHN CCCCCCCN[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002941580 204068470 /nfs/dbraw/zinc/06/84/70/204068470.db2.gz WDDQLPGEGVIXLR-OAHLLOKOSA-N 0 3 367.287 3.641 50 30 FHEAHN COc1cccc([C@@H]2CCCN2CCC(=O)Nc2sccc2C#N)c1 ZINC000040033609 205049867 /nfs/dbraw/zinc/04/98/67/205049867.db2.gz XFPBIZKCLMAWDX-KRWDZBQOSA-N 0 3 355.463 3.794 50 30 FHEAHN COC[C@H]1CCCN1Cc1cccc(C(=O)Nc2cccc(C)c2C#N)c1 ZINC000067842337 205396336 /nfs/dbraw/zinc/39/63/36/205396336.db2.gz ZFIZONJTSRVDKT-LJQANCHMSA-N 0 3 363.461 3.730 50 30 FHEAHN CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(C#N)cc3)sc2C(C)(C)N1 ZINC000004281249 206171668 /nfs/dbraw/zinc/17/16/68/206171668.db2.gz AJGGIPZYFYBIBP-UHFFFAOYSA-N 0 3 364.474 3.903 50 30 FHEAHN C=CCNCc1cc(Cl)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 ZINC000040742853 518952029 /nfs/dbraw/zinc/95/20/29/518952029.db2.gz FNFOLFMWDAZCKB-UHFFFAOYSA-N 0 3 374.868 3.950 50 30 FHEAHN CCN(CCC#N)c1ccc(CNC[C@H](c2ccco2)N(C)C)c(C)c1 ZINC000089969185 520979967 /nfs/dbraw/zinc/97/99/67/520979967.db2.gz RLPNWGWHHVPNLX-HXUWFJFHSA-N 0 3 354.498 3.721 50 30 FHEAHN CN(C)[C@@H]1CCCN(C(=O)c2ccccc2Sc2ccccc2C#N)C1 ZINC000068341052 522041933 /nfs/dbraw/zinc/04/19/33/522041933.db2.gz VCRQROCDSSPVSZ-QGZVFWFLSA-N 0 3 365.502 3.876 50 30 FHEAHN Cc1ncsc1-c1cc(-c2cccn2-c2ccncc2)c(C#N)c(N)n1 ZINC000071708150 570471817 /nfs/dbraw/zinc/47/18/17/570471817.db2.gz XHPWAGDNUWQRLB-UHFFFAOYSA-N 0 3 358.430 3.820 50 30 FHEAHN CC(C)[C@@H]1CN(c2cccc(C#N)n2)CCCN1Cc1ccc(F)cc1 ZINC000071752411 570511693 /nfs/dbraw/zinc/51/16/93/570511693.db2.gz BFMVJFKKEPBNHM-FQEVSTJZSA-N 0 3 352.457 3.829 50 30 FHEAHN COc1ccccc1[C@H]1CN(Cc2ccccc2C#N)[C@H]2[C@@H]1N1CCC2CC1 ZINC000072137419 570525894 /nfs/dbraw/zinc/52/58/94/570525894.db2.gz XZAPZYKWGUDRDP-GMKZXUHWSA-N 0 3 373.500 3.629 50 30 FHEAHN C=CCn1cc(CN2CCC3(CC2)CCN(C(=O)CC(C)(C)C)CC3)cn1 ZINC000072161332 571053480 /nfs/dbraw/zinc/05/34/80/571053480.db2.gz CNLCAGFXDHITSK-UHFFFAOYSA-N 0 3 372.557 3.710 50 30 FHEAHN Cc1ccccc1Cc1sc(NN=Cc2ccc(Cl)cc2)nc1O ZINC000006504711 571205877 /nfs/dbraw/zinc/20/58/77/571205877.db2.gz STHIIXWUORFXAC-YODDIOPGSA-N 0 3 357.866 3.813 50 30 FHEAHN C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(C)=O)c1ccnc2ccc(OC)cc21 ZINC000252427936 571265056 /nfs/dbraw/zinc/26/50/56/571265056.db2.gz LBXIBQQYUBUMMK-FHTPNYMGSA-N 0 3 366.461 3.744 50 30 FHEAHN N#Cc1ccc(-c2cccc(C(=O)N3CCN4CCC[C@@H]4C3)c2)cc1Cl ZINC000426690666 571322278 /nfs/dbraw/zinc/32/22/78/571322278.db2.gz MPOVBCOLOAJPQP-LJQANCHMSA-N 0 3 365.864 3.799 50 30 FHEAHN C=CCN1CC[C@@H](Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C1 ZINC000670451420 571352540 /nfs/dbraw/zinc/35/25/40/571352540.db2.gz SBOZMPIUMZQVKE-CQSZACIVSA-N 0 3 369.465 3.772 50 30 FHEAHN CC(C)(C)[C@@H](CN1CCc2ccccc2C1)NC(=O)c1ccc(C#N)cc1 ZINC000059287178 571356609 /nfs/dbraw/zinc/35/66/09/571356609.db2.gz MMOUPOYEHUZLEN-OAQYLSRUSA-N 0 3 361.489 3.761 50 30 FHEAHN N#CC(C(=O)c1cc2c(c(Cl)c1)OCO2)c1ccc(C(F)(F)F)cn1 ZINC000041554736 205091490 /nfs/dbraw/zinc/09/14/90/205091490.db2.gz BHTBQOWANOPDMM-JTQLQIEISA-N 0 3 368.698 3.973 50 30 FHEAHN N#Cc1ccc(NC(=O)[C@@]2(C(F)(F)F)CCN(Cc3ccccc3)C2)cc1 ZINC000062580329 205291662 /nfs/dbraw/zinc/29/16/62/205291662.db2.gz ZKHRBEMKXVXXDD-LJQANCHMSA-N 0 3 373.378 3.951 50 30 FHEAHN C=CCn1c2ccccc2nc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000006909036 519268332 /nfs/dbraw/zinc/26/83/32/519268332.db2.gz AJUAVJTVWIIQLG-ZDUSSCGKSA-N 0 3 368.487 3.956 50 30 FHEAHN C=CCn1c2ccc(C)cc2cc(CN2CCN(c3ccccc3)CC2)c1=O ZINC000020906461 534451135 /nfs/dbraw/zinc/45/11/35/534451135.db2.gz UNTRWDXXJPAUSB-UHFFFAOYSA-N 0 3 373.500 3.818 50 30 FHEAHN CCN(CC)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc1 ZINC000013571916 520882519 /nfs/dbraw/zinc/88/25/19/520882519.db2.gz HXXNBXJQFGTMLM-HKOYGPOVSA-N 0 3 364.537 3.993 50 30 FHEAHN N#Cc1cccc(C(=O)C(C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000103503455 526700954 /nfs/dbraw/zinc/70/09/54/526700954.db2.gz ZQQLXJKERHSBFY-HNNXBMFYSA-N 0 3 357.291 3.538 50 30 FHEAHN CCN(CC)C(=O)N1CCC2(CCN(Cc3ccccc3C#N)CC2)CC1 ZINC000072158727 570526321 /nfs/dbraw/zinc/52/63/21/570526321.db2.gz COQWJWMCRXIZMJ-UHFFFAOYSA-N 0 3 368.525 3.698 50 30 FHEAHN N#Cc1c(N)nc2c(c1-c1cc(CN3CCCC3)cs1)N1CCC2CC1 ZINC000102359404 571174698 /nfs/dbraw/zinc/17/46/98/571174698.db2.gz RDYQMNRQUIQPQD-UHFFFAOYSA-N 0 3 365.506 3.557 50 30 FHEAHN N#CC(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccn1 ZINC000097001612 571201331 /nfs/dbraw/zinc/20/13/31/571201331.db2.gz FIPZBMYOSQNAJB-LBPRGKRZSA-N 0 3 358.279 3.640 50 30 FHEAHN Cc1cnc(C2CCOCC2)n1[C@@H]1CCCN(Cc2ccc(C#N)cc2)C1 ZINC000257186287 942598990 /nfs/dbraw/zinc/59/89/90/942598990.db2.gz KGTPAMIMEITEEG-OAQYLSRUSA-N 0 3 364.493 3.794 50 30 FHEAHN CN(C)/C=N/c1c(C(=O)c2ccccc2)sc2nccc(N(C)C)c21 ZINC000004019025 204118768 /nfs/dbraw/zinc/11/87/68/204118768.db2.gz QWCQBDVIOBSXCW-CIAFOILYSA-N 0 3 352.463 3.815 50 30 FHEAHN CN1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc(-c4ccccn4)cc3)c12 ZINC000067758576 205389394 /nfs/dbraw/zinc/38/93/94/205389394.db2.gz BURNRLMNCHXMBD-OXJNMPFZSA-N 0 3 367.456 3.956 50 30 FHEAHN C=CCC[C@H](O)CN(Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2 ZINC000036102341 518726251 /nfs/dbraw/zinc/72/62/51/518726251.db2.gz IGWPOEXSSPWYGS-IBGZPJMESA-N 0 3 369.461 3.753 50 30 FHEAHN C=CCn1c2ccccc2nc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000006909041 519268255 /nfs/dbraw/zinc/26/82/55/519268255.db2.gz AJUAVJTVWIIQLG-CYBMUJFWSA-N 0 3 368.487 3.956 50 30 FHEAHN CC(C)n1ncc2cc(C(=O)C(C#N)c3ccc(C(F)(F)F)cn3)cnc21 ZINC000041553572 520080667 /nfs/dbraw/zinc/08/06/67/520080667.db2.gz AIAFTZNKDPZVNE-CQSZACIVSA-N 0 3 373.338 3.916 50 30 FHEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OC ZINC000103504090 522171124 /nfs/dbraw/zinc/17/11/24/522171124.db2.gz NUEQQKQIANXKOB-CQSZACIVSA-N 0 3 372.808 3.627 50 30 FHEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OC ZINC000103504087 522174597 /nfs/dbraw/zinc/17/45/97/522174597.db2.gz NUEQQKQIANXKOB-AWEZNQCLSA-N 0 3 372.808 3.627 50 30 FHEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OC ZINC000103503786 522174696 /nfs/dbraw/zinc/17/46/96/522174696.db2.gz SGWYWFBEYGWOLW-AWEZNQCLSA-N 0 3 372.808 3.627 50 30 FHEAHN N#CC(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccc(C(F)(F)F)cn1 ZINC000041555818 526493589 /nfs/dbraw/zinc/49/35/89/526493589.db2.gz JJJFYSHQEKEIBL-OAHLLOKOSA-N 0 3 373.334 3.939 50 30 FHEAHN N#Cc1ccc(CN2CCC3(C[C@H]3c3nnc4n3CCCCC4)CC2)cc1 ZINC000071890623 570515136 /nfs/dbraw/zinc/51/51/36/570515136.db2.gz JVQJTAWHTWLFCK-IBGZPJMESA-N 0 3 361.493 3.646 50 30 FHEAHN C=CCOC[C@@H](O)CN(Cc1cccn1Cc1ccccc1C)CC(C)C ZINC000005096340 570584573 /nfs/dbraw/zinc/58/45/73/570584573.db2.gz RUIWOCFOPMIHLV-QHCPKHFHSA-N 0 3 370.537 3.866 50 30 FHEAHN Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(O)cc1)C(C#N)C(=N)O2 ZINC000013766012 570789919 /nfs/dbraw/zinc/78/99/19/570789919.db2.gz JKNAEKWEAVBGFU-IEBWSBKVSA-N 0 3 358.401 3.587 50 30 FHEAHN CCC1S/C(=N/S(=O)(=O)c2ccc(C)cc2)N(c2ccccc2)C1=O ZINC000101219148 570817866 /nfs/dbraw/zinc/81/78/66/570817866.db2.gz VWUOWRGBWXFBRK-VRTBNJGNSA-N 0 3 374.487 3.598 50 30 FHEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1cc2c(s1)CCCCCC2 ZINC000102140942 570827724 /nfs/dbraw/zinc/82/77/24/570827724.db2.gz QANAUOKCWZHAPF-CQSZACIVSA-N 0 3 353.447 3.763 50 30 FHEAHN N#Cc1c2c(sc1NC(=O)CCN1CCC[C@H]1c1ccccn1)CCC2 ZINC000072311931 571079313 /nfs/dbraw/zinc/07/93/13/571079313.db2.gz DKBNABOWUOTFQW-KRWDZBQOSA-N 0 3 366.490 3.669 50 30 FHEAHN C=CCc1cc(CN(C)Cc2ccc3c(c2)OCCO3)c(O)c(OC)c1 ZINC000012976636 571118923 /nfs/dbraw/zinc/11/89/23/571118923.db2.gz JVSYDICSJFMMAS-UHFFFAOYSA-N 0 3 355.434 3.533 50 30 FHEAHN Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)[C@H]2C=O)c1C ZINC000004992259 204182937 /nfs/dbraw/zinc/18/29/37/204182937.db2.gz YLVVRXAFZDBZOE-WBVHZDCISA-N 0 3 364.228 3.972 50 30 aggregator FHEAHN C=CCC[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1ccc2c(c1)OCO2 ZINC000036102339 518719221 /nfs/dbraw/zinc/71/92/21/518719221.db2.gz IGWPOEXSSPWYGS-LJQANCHMSA-N 0 3 369.461 3.753 50 30 FHEAHN N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1 ZINC000016052772 526497771 /nfs/dbraw/zinc/49/77/71/526497771.db2.gz RCYPVQCPYKNSTG-OAHLLOKOSA-N 0 3 372.457 3.791 50 30 in-vivo FHEAHN N#CC(c1nc2ccccc2s1)c1ccnc(NCCc2cccnc2)n1 ZINC000016052771 526510869 /nfs/dbraw/zinc/51/08/69/526510869.db2.gz RCYPVQCPYKNSTG-HNNXBMFYSA-N 0 3 372.457 3.791 50 30 in-vitro FHEAHN CN(C)CC[C@H]1CCCCN1C(=O)CC1=C(c2ccccc2)CCC1=O ZINC000072431729 571195727 /nfs/dbraw/zinc/19/57/27/571195727.db2.gz OCLGEKBZKIDINZ-GOSISDBHSA-N 0 3 354.494 3.526 50 30 FHEAHN CO[C@]12CCN(Cc3ccc(C#N)cc3)[C@H]1C[C@H](Oc1ccccn1)CC2 ZINC000426359992 571321953 /nfs/dbraw/zinc/32/19/53/571321953.db2.gz UDYZNIUAIRDVSP-RZUBCFFCSA-N 0 3 363.461 3.544 50 30 FHEAHN CO[C@]12CCN(Cc3cccc(C#N)c3)[C@H]1C[C@H](Oc1ccccn1)CC2 ZINC000426662322 571322204 /nfs/dbraw/zinc/32/22/04/571322204.db2.gz SLBLVKDYCGHCOR-RZUBCFFCSA-N 0 3 363.461 3.544 50 30 FHEAHN CC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)c1ccc(C#N)cc1 ZINC000059287182 571356624 /nfs/dbraw/zinc/35/66/24/571356624.db2.gz MMOUPOYEHUZLEN-NRFANRHFSA-N 0 3 361.489 3.761 50 30 FHEAHN C=CC[N-]C(=S)C(C(=O)c1ccc(C(C)(C)C)cc1)[n+]1ccccc1 ZINC000003377535 204096823 /nfs/dbraw/zinc/09/68/23/204096823.db2.gz NPIMZBAPOKJNBY-UHFFFAOYSA-O 0 3 353.511 3.986 50 30 FHEAHN Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)[C@@H]2C=O)c1C ZINC000004992260 204183432 /nfs/dbraw/zinc/18/34/32/204183432.db2.gz YLVVRXAFZDBZOE-RDJZCZTQSA-N 0 3 364.228 3.972 50 30 aggregator FHEAHN C=CC[N-]C(=S)C(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1 ZINC000016035628 204630085 /nfs/dbraw/zinc/63/00/85/204630085.db2.gz FGSJRKLNLKKYMY-UHFFFAOYSA-O 0 3 366.293 3.995 50 30 FHEAHN COc1ccccc1NC(=S)NN=C1CCN(Cc2ccccc2)CC1 ZINC000058654934 205277133 /nfs/dbraw/zinc/27/71/33/205277133.db2.gz DQCYTHYXNNSZSL-UHFFFAOYSA-N 0 3 368.506 3.634 50 30 FHEAHN c1ccc(CN2CCC(N=Nc3nnc4c5ccccc5[nH]c4n3)CC2)cc1 ZINC000004564953 206179638 /nfs/dbraw/zinc/17/96/38/206179638.db2.gz MKSQHKNYFULNLM-UHFFFAOYSA-N 0 3 371.448 3.570 50 30 FHEAHN C#Cc1cc(F)c(NC(=O)N(CCN(C)C)Cc2cccs2)c(F)c1 ZINC000089314308 518359665 /nfs/dbraw/zinc/35/96/65/518359665.db2.gz YCMYAYHFGGNQEX-UHFFFAOYSA-N 0 3 363.433 3.603 50 30 FHEAHN C=CCOc1ccc(CNCCc2nc3ccccc3[nH]2)cc1OCC ZINC000253386668 519034159 /nfs/dbraw/zinc/03/41/59/519034159.db2.gz XNOLCKQSHIZJQH-UHFFFAOYSA-N 0 3 351.450 3.859 50 30 FHEAHN COc1cc(C(=O)C(C#N)C(=O)Nc2ccc(C)cc2)cc(Cl)c1OC ZINC000103503789 522171034 /nfs/dbraw/zinc/17/10/34/522171034.db2.gz SGWYWFBEYGWOLW-CQSZACIVSA-N 0 3 372.808 3.627 50 30 FHEAHN N#Cc1ccccc1NC(=O)CCN1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000024668216 567891453 /nfs/dbraw/zinc/89/14/53/567891453.db2.gz FQQQUIKXVWDUPI-QGZVFWFLSA-N 0 3 374.444 3.908 50 30 FHEAHN C#CCOc1cc(Br)c(CNC2CCCC2)cc1OCC ZINC000002861553 568439909 /nfs/dbraw/zinc/43/99/09/568439909.db2.gz DYFGUXVFLVRCIL-UHFFFAOYSA-N 0 3 352.272 3.892 50 30 FHEAHN Cn1c2ccccc2nc1C(C#N)C(=O)c1ccccc1Br 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