smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@H](C)c3n[nH]c(C)n3)c21 ZINC000217655567 521787744 /nfs/dbraw/zinc/78/77/44/521787744.db2.gz SLHOPCRSGBOFBR-LLVKDONJSA-N 0 1 353.426 2.710 50 70 FFIAMN Cc1nnc([C@H]2CCCN(C(=O)CN3CCC(c4ccccc4)CC3)C2)[nH]1 ZINC000217092279 509266691 /nfs/dbraw/zinc/26/66/91/509266691.db2.gz ADPSYJXARTYEGF-IBGZPJMESA-N 0 1 367.497 2.699 50 70 FFIAMN CC1CCN(CC(=O)N[C@H](c2cnc3ccccc3c2)C2CC(O)C2)CC1 ZINC000218736922 206373190 /nfs/dbraw/zinc/37/31/90/206373190.db2.gz YUAFFTXFFODVFK-FQVRHNBASA-N 0 1 367.493 2.895 50 70 FFIAMN Cc1cc(C)cc(N2CCN(C(=O)c3nc4ccc(F)cc4[nH]3)CC2=O)c1 ZINC000217508822 132272084 /nfs/dbraw/zinc/27/20/84/132272084.db2.gz RIPRESHCDZPJHW-UHFFFAOYSA-N 0 1 366.396 2.808 50 70 FFIAMN O=c1[nH]c2cc3c(cc2cc1CN1CCN(c2ccccc2)CC1)OCO3 ZINC000218478239 132273153 /nfs/dbraw/zinc/27/31/53/132273153.db2.gz YFPSZMGEGZKOQS-UHFFFAOYSA-N 0 1 363.417 2.579 50 70 FFIAMN Cn1ccnc1CN(C(=O)[C@H]1CCCCN1Cc1ccccc1)C1CC1 ZINC000218269882 527428935 /nfs/dbraw/zinc/42/89/35/527428935.db2.gz RAOWQJSHZORPEP-LJQANCHMSA-N 0 1 352.482 2.966 50 70 FFIAMN CCc1oc2ccccc2c1CN1CCCn2nc([C@H](O)CO)cc2C1 ZINC000217207277 523008950 /nfs/dbraw/zinc/00/89/50/523008950.db2.gz OZWFDTDYAFDRAP-GOSISDBHSA-N 0 1 355.438 2.623 50 70 FFIAMN CN(C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000218342685 206370492 /nfs/dbraw/zinc/37/04/92/206370492.db2.gz HBTZZPKYEQESQN-FVTFTPSCSA-N 0 1 350.462 2.730 50 70 FFIAMN CCc1nc(C)sc1CNC(=O)c1ccc(N2CCN(C)CC2)cc1 ZINC000218648438 132273056 /nfs/dbraw/zinc/27/30/56/132273056.db2.gz WHYJZRUOKQJTLW-UHFFFAOYSA-N 0 1 358.511 2.696 50 70 FFIAMN Cc1nnc([C@@H]2CCCN(C(=O)CN3CCC(c4ccccc4)CC3)C2)[nH]1 ZINC000217092256 509265351 /nfs/dbraw/zinc/26/53/51/509265351.db2.gz ADPSYJXARTYEGF-LJQANCHMSA-N 0 1 367.497 2.699 50 70 FFIAMN Cc1ccc2nc(CCC(=O)N3CCC(n4cnnc4)CC3)[nH]c2c1C ZINC000218518631 526099774 /nfs/dbraw/zinc/09/97/74/526099774.db2.gz XFOUHDYWESZJMW-UHFFFAOYSA-N 0 1 352.442 2.568 50 70 FFIAMN Cc1nc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc32)n[nH]1 ZINC000217147853 509268807 /nfs/dbraw/zinc/26/88/07/509268807.db2.gz PVKYUKBANVLCKY-UHFFFAOYSA-N 0 1 358.405 2.962 50 70 FFIAMN Cc1cc(F)ccc1N1CCC(N2CCCn3nc(CO)cc3C2)CC1 ZINC000217766030 132272297 /nfs/dbraw/zinc/27/22/97/132272297.db2.gz FOQXSHAIIHLKEC-UHFFFAOYSA-N 0 1 358.461 2.698 50 70 FFIAMN O=C(CN1CC[C@@H](c2ccccc2)C1)NCc1nncn1C1CCCCC1 ZINC000218155392 526803062 /nfs/dbraw/zinc/80/30/62/526803062.db2.gz VUGILBKLVLIMKO-GOSISDBHSA-N 0 1 367.497 2.889 50 70 FFIAMN CCc1c(C)[n-]n(-c2cccc(C(=O)N3CCC(C[NH+](C)C)CC3)c2)c1=O ZINC000217910065 509273198 /nfs/dbraw/zinc/27/31/98/509273198.db2.gz UIHWQQGDLYNMMX-UHFFFAOYSA-N 0 1 370.497 2.863 50 70 FFIAMN COc1ccc(-c2cc(C(=O)Nc3nc(C(C)C)n[nH]3)n[nH]2)cc1OC ZINC000218326275 509276997 /nfs/dbraw/zinc/27/69/97/509276997.db2.gz QIJDVAPBTRUABP-UHFFFAOYSA-N 0 1 356.386 2.588 50 70 FFIAMN CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c21 ZINC000217722740 519843916 /nfs/dbraw/zinc/84/39/16/519843916.db2.gz SLYTWRPPDRGGNX-INIZCTEOSA-N 0 1 364.445 2.985 50 70 biogenic FFIAMN COc1ccc(C2(C(=O)NCCSc3nnc(C)[nH]3)CCCC2)cc1 ZINC000218434983 523866708 /nfs/dbraw/zinc/86/67/08/523866708.db2.gz ZNILFAZYIFDEEO-UHFFFAOYSA-N 0 1 360.483 2.842 50 70 FFIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1ccncc1 ZINC000218076093 571352342 /nfs/dbraw/zinc/35/23/42/571352342.db2.gz YEDWDLRGYCMXGV-LBPRGKRZSA-N 0 1 365.341 2.846 50 70 biogenic FFIAMN O[C@@H](c1cc2n(n1)CCCN(CCc1cscn1)C2)c1ccccc1 ZINC000217492805 527665800 /nfs/dbraw/zinc/66/58/00/527665800.db2.gz AHLFBWZPAYNFLK-LJQANCHMSA-N 0 1 354.479 2.870 50 70 FFIAMN CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)Nc1nc(C(C)C)n[nH]1 ZINC000218492291 509278662 /nfs/dbraw/zinc/27/86/62/509278662.db2.gz UGPJKUNUPLIHGG-GFCCVEGCSA-N 0 1 363.491 2.507 50 70 FFIAMN CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)Nc1n[nH]c(C(C)C)n1 ZINC000218492291 509278668 /nfs/dbraw/zinc/27/86/68/509278668.db2.gz UGPJKUNUPLIHGG-GFCCVEGCSA-N 0 1 363.491 2.507 50 70 FFIAMN Cc1nc(N2CCCn3nc([C@@H](O)C4CCC4)cc3C2)c(Cl)c(=O)[nH]1 ZINC000218767302 509282336 /nfs/dbraw/zinc/28/23/36/509282336.db2.gz FQSMQZIUWGHIIX-HNNXBMFYSA-N 0 1 363.849 2.584 50 70 FFIAMN Cc1cc(C)n(Cc2ccc(C(=O)N[C@@H](C)Cc3cc(C)[nH]n3)cc2)n1 ZINC000161187610 509082490 /nfs/dbraw/zinc/08/24/90/509082490.db2.gz NVGROUDELKHAEX-ZDUSSCGKSA-N 0 1 351.454 2.941 50 70 FFIAMN Cc1nc(N2CCCn3nc([C@H](O)C4CCC4)cc3C2)c(Cl)c(=O)[nH]1 ZINC000218767340 509281739 /nfs/dbraw/zinc/28/17/39/509281739.db2.gz FQSMQZIUWGHIIX-OAHLLOKOSA-N 0 1 363.849 2.584 50 70 FFIAMN CN1CCN(C)[C@@H](CNC(=O)Nc2ccccc2Oc2ccccc2F)C1 ZINC000217612498 523889027 /nfs/dbraw/zinc/88/90/27/523889027.db2.gz PYXSWDZHRRRMTQ-HNNXBMFYSA-N 0 1 372.444 2.985 50 70 FFIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1cccnc1 ZINC000217759922 509272444 /nfs/dbraw/zinc/27/24/44/509272444.db2.gz UBDAJGFPNSKUAD-GFCCVEGCSA-N 0 1 365.341 2.846 50 70 biogenic FFIAMN Cc1scc(C(=O)N2CCN(Cc3nnc[nH]3)CC2)c1-c1ccccc1 ZINC000218465738 526903138 /nfs/dbraw/zinc/90/31/38/526903138.db2.gz QYUWQYWCBVTFPB-UHFFFAOYSA-N 0 1 367.478 2.800 50 70 FFIAMN COc1ccc(-c2n[nH]c(C)c2CC(=O)Nc2n[nH]c(CC(C)C)n2)cc1 ZINC000218607697 509280149 /nfs/dbraw/zinc/28/01/49/509280149.db2.gz WIVSFSZRYOFKIT-UHFFFAOYSA-N 0 1 368.441 2.892 50 70 FFIAMN COc1ccc(-c2n[nH]c(C)c2CC(=O)Nc2nc(CC(C)C)n[nH]2)cc1 ZINC000218607697 509280156 /nfs/dbraw/zinc/28/01/56/509280156.db2.gz WIVSFSZRYOFKIT-UHFFFAOYSA-N 0 1 368.441 2.892 50 70 FFIAMN CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)Nc1nc(C(C)C)n[nH]1 ZINC000218492220 509278479 /nfs/dbraw/zinc/27/84/79/509278479.db2.gz UGPJKUNUPLIHGG-LBPRGKRZSA-N 0 1 363.491 2.507 50 70 FFIAMN CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)Nc1n[nH]c(C(C)C)n1 ZINC000218492220 509278485 /nfs/dbraw/zinc/27/84/85/509278485.db2.gz UGPJKUNUPLIHGG-LBPRGKRZSA-N 0 1 363.491 2.507 50 70 FFIAMN COc1ccc2nc(CCNC(=O)[C@@H](C)Sc3ccccn3)[nH]c2c1 ZINC000217571354 525663936 /nfs/dbraw/zinc/66/39/36/525663936.db2.gz RSUBOOWTQRJSPJ-GFCCVEGCSA-N 0 1 356.451 2.806 50 70 FFIAMN O=C(CN1CC[C@H](c2ccccc2)C1)NCc1nncn1C1CCCCC1 ZINC000218155458 526808658 /nfs/dbraw/zinc/80/86/58/526808658.db2.gz VUGILBKLVLIMKO-SFHVURJKSA-N 0 1 367.497 2.889 50 70 FFIAMN C[C@@H](CCC(=O)N1CCOc2ccc(Cl)cc2C1)N1CCOCC1 ZINC000218426648 509276664 /nfs/dbraw/zinc/27/66/64/509276664.db2.gz QPZSBRRVWABRGU-AWEZNQCLSA-N 0 1 352.862 2.562 50 70 FFIAMN COc1ccccc1-c1nc(NC(=O)c2cc(-c3ccccn3)n[nH]2)n[nH]1 ZINC000218470201 509278053 /nfs/dbraw/zinc/27/80/53/509278053.db2.gz NCUHTHRNXGUENK-UHFFFAOYSA-N 0 1 361.365 2.518 50 70 FFIAMN O=C(Nc1nc(CCc2ccccc2)n[nH]1)c1cc(-c2ccncc2)[nH]n1 ZINC000218546216 509278611 /nfs/dbraw/zinc/27/86/11/509278611.db2.gz ZOPJOSYREAGVGY-UHFFFAOYSA-N 0 1 359.393 2.627 50 70 FFIAMN O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1cc(-c2ccncc2)[nH]n1 ZINC000218546216 509278617 /nfs/dbraw/zinc/27/86/17/509278617.db2.gz ZOPJOSYREAGVGY-UHFFFAOYSA-N 0 1 359.393 2.627 50 70 FFIAMN Cc1ccc2nc(SCC(=O)NCCCn3c(C)cccc3=O)[nH]c2c1 ZINC000217169001 509267999 /nfs/dbraw/zinc/26/79/99/509267999.db2.gz WQCCVUGBHRNXIY-UHFFFAOYSA-N 0 1 370.478 2.640 50 70 FFIAMN CCc1nc(SCC(=O)NCc2csc(Cc3ccccc3)n2)n[nH]1 ZINC000217571663 522130744 /nfs/dbraw/zinc/13/07/44/522130744.db2.gz UIVZACLWEQMFSM-UHFFFAOYSA-N 0 1 373.507 2.823 50 70 FFIAMN CCc1n[nH]c(SCC(=O)NCc2csc(Cc3ccccc3)n2)n1 ZINC000217571663 522130751 /nfs/dbraw/zinc/13/07/51/522130751.db2.gz UIVZACLWEQMFSM-UHFFFAOYSA-N 0 1 373.507 2.823 50 70 FFIAMN O=C(c1cc2c([nH]c1=O)CCC2)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 ZINC000217892325 509273430 /nfs/dbraw/zinc/27/34/30/509273430.db2.gz BPRHNWZGPCEZJX-KRWDZBQOSA-N 0 1 366.396 2.856 50 70 FFIAMN O=C(CN1CCCCC1)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218367587 509277074 /nfs/dbraw/zinc/27/70/74/509277074.db2.gz NJZQPVBLOGDIAP-IAYYMHMVSA-N 0 1 353.466 2.649 50 70 FFIAMN Cc1cccc2nc(COCC(=O)N3CCC[C@H](c4ccncn4)C3)[nH]c21 ZINC000218587376 524913704 /nfs/dbraw/zinc/91/37/04/524913704.db2.gz OUDDXXLKXXWNSD-HNNXBMFYSA-N 0 1 365.437 2.584 50 70 FFIAMN Cc1cc(C)n(Cc2ccc(C(=O)N[C@H](C)Cc3cc(C)[nH]n3)cc2)n1 ZINC000161187471 509082973 /nfs/dbraw/zinc/08/29/73/509082973.db2.gz NVGROUDELKHAEX-CYBMUJFWSA-N 0 1 351.454 2.941 50 70 FFIAMN Cc1nc(CN(C)Cc2cc3n(n2)CCC[N@@H+](C[C@@H]2CC=CCC2)C3)no1 ZINC000216798348 509264732 /nfs/dbraw/zinc/26/47/32/509264732.db2.gz UDUDYDYREJDJER-QGZVFWFLSA-N 0 1 370.501 2.769 50 70 FFIAMN COc1cc2c(cc1OC)[C@H](c1cccnc1)N(C(=O)c1ccn[nH]1)CC2 ZINC000217704240 509271069 /nfs/dbraw/zinc/27/10/69/509271069.db2.gz OYHOGBZQJXCONC-IBGZPJMESA-N 0 1 364.405 2.610 50 70 FFIAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1cccnc1 ZINC000217759845 222674486 /nfs/dbraw/zinc/67/44/86/222674486.db2.gz UBDAJGFPNSKUAD-LBPRGKRZSA-N 0 1 365.341 2.846 50 70 biogenic FFIAMN COc1ccc2nc(CCNC(=O)[C@H](C)Sc3ccccn3)[nH]c2c1 ZINC000217571431 525664448 /nfs/dbraw/zinc/66/44/48/525664448.db2.gz RSUBOOWTQRJSPJ-LBPRGKRZSA-N 0 1 356.451 2.806 50 70 FFIAMN O=C(CN1CCCCC1)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1 ZINC000218367510 526736451 /nfs/dbraw/zinc/73/64/51/526736451.db2.gz NJZQPVBLOGDIAP-QYGXFBIXSA-N 0 1 353.466 2.649 50 70 FFIAMN CCCc1cc(CN(C)C(=O)[C@H]2CCCC[C@H]2C(=O)N2CCCC2)n[nH]1 ZINC000217044957 509265829 /nfs/dbraw/zinc/26/58/29/509265829.db2.gz XOGDWSYMAKUKEH-ZWKOTPCHSA-N 0 1 360.502 2.749 50 70 FFIAMN CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](C)c3n[nH]c(C)n3)c21 ZINC000217655474 521787429 /nfs/dbraw/zinc/78/74/29/521787429.db2.gz SLHOPCRSGBOFBR-NSHDSACASA-N 0 1 353.426 2.710 50 70 FFIAMN COCCn1c(CNC(=O)c2[nH]nc3c2CCCCC3)nc2ccccc21 ZINC000218550851 206372235 /nfs/dbraw/zinc/37/22/35/206372235.db2.gz YWBOFBIUTQQOHP-UHFFFAOYSA-N 0 1 367.453 2.605 50 70 FFIAMN CCc1oc2ccccc2c1CN1CCCn2nc([C@@H](O)CO)cc2C1 ZINC000217207271 523008390 /nfs/dbraw/zinc/00/83/90/523008390.db2.gz OZWFDTDYAFDRAP-SFHVURJKSA-N 0 1 355.438 2.623 50 70 FFIAMN CCc1ccc2nc(C)cc(C(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3N(C)C)c2c1 ZINC000218727479 206372957 /nfs/dbraw/zinc/37/29/57/206372957.db2.gz DZALQBSBYQLTKR-ZVEHZALQSA-N 0 1 353.466 2.553 50 70 FFIAMN O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1)c1cc2c(s1)CCCCC2 ZINC000218083379 206367116 /nfs/dbraw/zinc/36/71/16/206367116.db2.gz VBIRNELPKSPCIF-ZWQIFLOQSA-N 0 1 360.523 2.999 50 70 FFIAMN O=C(NCCc1cnc[nH]1)c1cnc2c(OC(F)(F)F)cccc2c1O ZINC000218188219 526396920 /nfs/dbraw/zinc/39/69/20/526396920.db2.gz ABHWOFOFKSTDJA-UHFFFAOYSA-N 0 1 366.299 2.535 50 70 FFIAMN Cc1cccn2cc(CNC(=O)COCc3nc4cccc(C)c4[nH]3)nc12 ZINC000216952505 524915401 /nfs/dbraw/zinc/91/54/01/524915401.db2.gz WQKLRQZKZSBFJR-UHFFFAOYSA-N 0 1 363.421 2.660 50 70 FFIAMN COc1cc2c(cc1OC)[C@@H](c1cccnc1)N(C(=O)c1cnc[nH]1)CC2 ZINC000217676834 206365252 /nfs/dbraw/zinc/36/52/52/206365252.db2.gz PUADQAJFOCOPIV-LJQANCHMSA-N 0 1 364.405 2.610 50 70 FFIAMN COc1cccc2c1CCc1c(C(=O)Nc3nc(C(C)C)n[nH]3)n[nH]c1-2 ZINC000218540226 509279050 /nfs/dbraw/zinc/27/90/50/509279050.db2.gz QCUSORQWPRDPAF-UHFFFAOYSA-N 0 1 352.398 2.678 50 70 FFIAMN COc1cn(CC(=O)Nc2ccc3nc(CC(C)C)[nH]c3c2)c(C)cc1=O ZINC000218183861 509273912 /nfs/dbraw/zinc/27/39/12/509273912.db2.gz LTFGYNMXMSPGBJ-UHFFFAOYSA-N 0 1 368.437 2.879 50 70 FFIAMN Cc1cccc2nc(COCC(=O)N3CCC[C@@H](c4ccncn4)C3)[nH]c21 ZINC000218587315 524915473 /nfs/dbraw/zinc/91/54/73/524915473.db2.gz OUDDXXLKXXWNSD-OAHLLOKOSA-N 0 1 365.437 2.584 50 70 FFIAMN Nc1nccc(C2CCN(C(=O)CCCN3Cc4ccccc4C3)CC2)n1 ZINC000217511759 527566896 /nfs/dbraw/zinc/56/68/96/527566896.db2.gz VOPOURMUIDZLDE-UHFFFAOYSA-N 0 1 365.481 2.561 50 70 FFIAMN Nc1nc(C2CC(O)C2)cc(N2CCC(c3nc4ccccc4o3)CC2)n1 ZINC000218324935 527546764 /nfs/dbraw/zinc/54/67/64/527546764.db2.gz ZWUHWRXOYBXAND-UHFFFAOYSA-N 0 1 365.437 2.822 50 70 FFIAMN O=C(NCc1noc(-c2c(F)cccc2F)n1)c1n[nH]c2ccccc21 ZINC000218682633 509279737 /nfs/dbraw/zinc/27/97/37/509279737.db2.gz GAPAGITWNPRVHP-UHFFFAOYSA-N 0 1 355.304 2.821 50 70 FFIAMN Cc1ccc2nc(SCC(=O)N3CCC[C@H](N4CCCC4=O)C3)[nH]c2c1 ZINC000217370650 526102159 /nfs/dbraw/zinc/10/21/59/526102159.db2.gz 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