smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(-c2nn(C)cc2C(=O)NCC(=O)N2CC[NH+](CC)CC2)cn1 ZINC000328592269 488922818 /nfs/dbraw/zinc/92/28/18/488922818.db2.gz BASXCURPBIUXDC-UHFFFAOYSA-N 1 1 373.461 0.772 50 30 FCEAMO N#Cc1c2c(sc1NC(=O)C(=O)NCCC[NH+]1CCOCC1)CCC2 ZINC000020573272 487611223 /nfs/dbraw/zinc/61/12/23/487611223.db2.gz MNFBFYCNFYHEIL-UHFFFAOYSA-N 1 1 362.455 0.885 50 30 FCEAMO C=CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)NCCCOC(C)C)CC1 ZINC000047768844 488044345 /nfs/dbraw/zinc/04/43/45/488044345.db2.gz PHJYLTJLTKXCRI-UHFFFAOYSA-N 1 1 368.478 0.642 50 30 FCEAMO CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)o1 ZINC000071284993 488376908 /nfs/dbraw/zinc/37/69/08/488376908.db2.gz OPBFPJYMUPOIMH-UHFFFAOYSA-N 1 1 365.415 0.808 50 30 FCEAMO C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CCOCC)n(C)c1=O ZINC000008709826 487521121 /nfs/dbraw/zinc/52/11/21/487521121.db2.gz OUHZPDARNLLRKB-UHFFFAOYSA-N 1 1 360.418 0.705 50 30 FCEAMO Cn1c(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000014197977 487570742 /nfs/dbraw/zinc/57/07/42/487570742.db2.gz DLUNOMFENLBRJZ-UHFFFAOYSA-N 1 1 364.409 0.150 50 30 FCEAMO C#CC[NH2+]CC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCCOC ZINC000034863173 487796183 /nfs/dbraw/zinc/79/61/83/487796183.db2.gz MCJPCVQMIDMOSO-UHFFFAOYSA-N 1 1 353.400 0.120 50 30 FCEAMO CO[C@H]1C[C@H](C(=O)Nc2c[nH+]ccc2-n2cccn2)N(S(C)(=O)=O)C1 ZINC000329876090 489044744 /nfs/dbraw/zinc/04/47/44/489044744.db2.gz HLBAPKYAWUMILE-SMDDNHRTSA-N 1 1 365.415 0.904 50 30 FCEAMO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCN([C@@H]2C[NH+]3CCC2CC3)CC1 ZINC000077470132 488414030 /nfs/dbraw/zinc/41/40/30/488414030.db2.gz JQSPHJNJWIFIOY-QGZVFWFLSA-N 1 1 355.442 0.819 50 30 FCEAMO COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000004857446 487481834 /nfs/dbraw/zinc/48/18/34/487481834.db2.gz QQTNCCSWGFWZHU-CQSZACIVSA-N 1 1 368.441 0.751 50 30 FCEAMO Cn1c(CN2CC[NH+](Cc3ccc(C#N)cc3)CC2)cc(=O)n(C)c1=O ZINC000022834518 487625874 /nfs/dbraw/zinc/62/58/74/487625874.db2.gz NDXKBSDZCBYIIY-UHFFFAOYSA-N 1 1 353.426 0.273 50 30 FCEAMO C=CCNC(=O)CN1CC[NH+](C[C@H](O)COCc2cccs2)CC1 ZINC000022932256 487627290 /nfs/dbraw/zinc/62/72/90/487627290.db2.gz XUZXALYOYFCCDZ-HNNXBMFYSA-N 1 1 353.488 0.545 50 30 FCEAMO N#Cc1ccc(N2CCN(c3cc([C@@H]4CCOC4)[nH+]c(N)n3)CC2)nc1 ZINC000426414693 489566029 /nfs/dbraw/zinc/56/60/29/489566029.db2.gz QGSPKANITMHWTL-CQSZACIVSA-N 1 1 351.414 1.156 50 30 FCEAMO CC(C)(O)C#Cc1ccc(C(=O)NCC[N@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000952986646 1206218448 /nfs/dbraw/zinc/21/84/48/1206218448.db2.gz HGBGBTURTWRMMZ-QGZVFWFLSA-N 1 1 357.454 0.736 50 30 FCEAMO C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3CCCO)n(C)c1=O ZINC000010387093 204019360 /nfs/dbraw/zinc/01/93/60/204019360.db2.gz TXGIWNMJBQGRML-GFCCVEGCSA-N 1 1 360.418 0.612 50 30 FCEAMO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+](C)Cc1cccc(C#N)c1 ZINC000026325191 487680651 /nfs/dbraw/zinc/68/06/51/487680651.db2.gz XSBOHHXDSJLHBX-LLVKDONJSA-N 1 1 355.398 0.241 50 30 FCEAMO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000026325191 487680653 /nfs/dbraw/zinc/68/06/53/487680653.db2.gz XSBOHHXDSJLHBX-LLVKDONJSA-N 1 1 355.398 0.241 50 30 FCEAMO CC(C)[C@H]1CN(c2cc[nH+]c(N)n2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000091931025 488471717 /nfs/dbraw/zinc/47/17/17/488471717.db2.gz DRONGIQDVSGHIX-KGLIPLIRSA-N 1 1 358.446 0.956 50 30 FCEAMO CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2C[C@@H]3CCC[N@H+]3C[C@@H]2C)nn1 ZINC000329732229 489030797 /nfs/dbraw/zinc/03/07/97/489030797.db2.gz IQXQPDYIBRZALO-ARLBYUKCSA-N 1 1 364.450 0.447 50 30 FCEAMO Cc1nc2c(c(N3CCN(c4nccnc4C#N)CC3)n1)CC[N@@H+](C)CC2 ZINC000065430241 205349666 /nfs/dbraw/zinc/34/96/66/205349666.db2.gz RKNNCXHMHYWQDI-UHFFFAOYSA-N 1 1 364.457 0.804 50 30 FCEAMO C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3CCOCC)n(C)c1=O ZINC000010387078 487533498 /nfs/dbraw/zinc/53/34/98/487533498.db2.gz CEDUDVDXZOFRAA-GFCCVEGCSA-N 1 1 360.418 0.876 50 30 FCEAMO Cn1cc(CN2CC[N@@H+](C)[C@@]3(C2)CCC(=O)N(CCO)CC3)cc1C#N ZINC000091616638 488466531 /nfs/dbraw/zinc/46/65/31/488466531.db2.gz FJBCGGFXGDQKIM-IBGZPJMESA-N 1 1 359.474 0.388 50 30 FCEAMO N#Cc1nccnc1N1C[C@H]2COC[C@@H]1C[N@@H+](CCCn1cccn1)C2 ZINC001772709547 1181698374 /nfs/dbraw/zinc/69/83/74/1181698374.db2.gz OAFPWVGLEPHQDI-HOTGVXAUSA-N 1 1 353.430 0.772 50 30 FCEAMO COc1ccc(C[NH+]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1 ZINC000014166622 487569058 /nfs/dbraw/zinc/56/90/58/487569058.db2.gz XVPKVWFZOOBNKQ-UHFFFAOYSA-N 1 1 369.425 0.286 50 30 FCEAMO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+](C)Cc1cccc(C#N)c1 ZINC000026325196 487680265 /nfs/dbraw/zinc/68/02/65/487680265.db2.gz XSBOHHXDSJLHBX-NSHDSACASA-N 1 1 355.398 0.241 50 30 FCEAMO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000026325196 487680271 /nfs/dbraw/zinc/68/02/71/487680271.db2.gz XSBOHHXDSJLHBX-NSHDSACASA-N 1 1 355.398 0.241 50 30 FCEAMO C#CCC[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)NCC#C)cc2)CC1 ZINC000058264899 488281961 /nfs/dbraw/zinc/28/19/61/488281961.db2.gz LQLZBFLCGRMSFJ-UHFFFAOYSA-N 1 1 359.451 0.379 50 30 FCEAMO C=CCN1CC[C@@]2(CN(C(=O)c3c[nH]c(=O)cn3)CC[N@@H+]2C)CCC1=O ZINC000091621150 488466453 /nfs/dbraw/zinc/46/64/53/488466453.db2.gz AYXVQORCHSWXNV-GOSISDBHSA-N 1 1 359.430 0.095 50 30 FCEAMO C#Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)N3CCOCC3)[C@H](O)C2)cc1 ZINC000072410931 488380181 /nfs/dbraw/zinc/38/01/81/488380181.db2.gz OHUPAEJOBFKMJS-RBUKOAKNSA-N 1 1 357.454 0.893 50 30 FCEAMO C[C@H](CCN1CC[NH+](C)CC1)NC(=O)N1CC[C@@H](C(=O)N2CCCC2)C1 ZINC000329423673 489003217 /nfs/dbraw/zinc/00/32/17/489003217.db2.gz FVRRWSHUDZYBNV-IAGOWNOFSA-N 1 1 365.522 0.871 50 30 FCEAMO N#Cc1cccc(CN2CCN(C(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)CC2)c1 ZINC000091587172 526704403 /nfs/dbraw/zinc/70/44/03/526704403.db2.gz JMIZPBZNJNEFQM-SFHVURJKSA-N 1 1 369.469 0.400 50 30 FCEAMO C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3CCOCC)n(C)c1=O ZINC000010387080 487534018 /nfs/dbraw/zinc/53/40/18/487534018.db2.gz CEDUDVDXZOFRAA-LBPRGKRZSA-N 1 1 360.418 0.876 50 30 FCEAMO C=CCc1ccc(OC[C@H](O)CN2CC[NH+](CCO)CC2)c(OC)c1 ZINC000019790808 487608071 /nfs/dbraw/zinc/60/80/71/487608071.db2.gz MCRUFPKOQJVEFF-QGZVFWFLSA-N 1 1 350.459 0.773 50 30 FCEAMO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC2(CC1)[NH2+]CCNC2=O ZINC000067754817 488355730 /nfs/dbraw/zinc/35/57/30/488355730.db2.gz RIKGZCABGJOCMT-UHFFFAOYSA-N 1 1 365.437 0.902 50 30 FCEAMO N#Cc1ccc(S(=O)(=O)N2CCC3(C[C@H]4C(=O)NCC[N@H+]4C3)CC2)cc1 ZINC000169787741 1196783578 /nfs/dbraw/zinc/78/35/78/1196783578.db2.gz LMFRGYYJPROWQB-INIZCTEOSA-N 1 1 374.466 0.533 50 30 FCEAMO C=CCN1CC[C@]2(CN(CC(=O)N3CCOCC3)CC[N@@H+]2C)CCC1=O ZINC000091877236 488471408 /nfs/dbraw/zinc/47/14/08/488471408.db2.gz QADAPLCWQKRJCD-IBGZPJMESA-N 1 1 364.490 0.030 50 30 FCEAMO N#Cc1cccnc1N1CCN(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000426489427 489570843 /nfs/dbraw/zinc/57/08/43/489570843.db2.gz WAAIBNUGXALXQR-QGZVFWFLSA-N 1 1 372.473 0.632 50 30 FCEAMO C#CCC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)CC1 ZINC000058313564 518248893 /nfs/dbraw/zinc/24/88/93/518248893.db2.gz IJDZXGOJVJKDLR-UHFFFAOYSA-N 1 1 365.455 0.650 50 30 FCEAMO S=C(NCCC[NH+]1CCOCC1)N/N=C/c1ccc2c(c1)OCO2 ZINC000019880879 526384763 /nfs/dbraw/zinc/38/47/63/526384763.db2.gz BVFVUUHNPCFEAW-WOJGMQOQSA-N 1 1 350.444 0.936 50 30 FCEAMO N#Cc1nc(C2CC2)oc1N1CC[NH+](CCC(=O)N2CCOCC2)CC1 ZINC000058209051 229151534 /nfs/dbraw/zinc/15/15/34/229151534.db2.gz ONWJCQKUVREMRK-UHFFFAOYSA-N 1 1 359.430 0.795 50 30 FCEAMO CN1CCc2c(C#N)c(NCCC[NH+]3CCOCC3)n3cnnc3c2C1 ZINC000013721740 487565616 /nfs/dbraw/zinc/56/56/16/487565616.db2.gz FEXVPPDBVDHBQJ-UHFFFAOYSA-N 1 1 355.446 0.723 50 30 FCEAMO Cn1cc(CN2CC[N@@H+](C)[C@]3(C2)CCC(=O)N(CCO)CC3)cc1C#N ZINC000107663904 488517816 /nfs/dbraw/zinc/51/78/16/488517816.db2.gz FJBCGGFXGDQKIM-LJQANCHMSA-N 1 1 359.474 0.388 50 30 FCEAMO CC(C)[N@H+]1CCO[C@H](CN2CCN(C(=O)c3ccnc(C#N)c3)CC2)C1 ZINC000193173571 209310057 /nfs/dbraw/zinc/31/00/57/209310057.db2.gz MLPSPYPPDPMGJV-GOSISDBHSA-N 1 1 357.458 0.820 50 30 FCEAMO C#CCC[NH+]1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)n(CC)c3=O)CC1 ZINC000058429922 488283203 /nfs/dbraw/zinc/28/32/03/488283203.db2.gz JXFQCUKJKGYGEX-UHFFFAOYSA-N 1 1 354.410 0.491 50 30 FCEAMO Cc1c(C[N@@H+]2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)cc(C#N)n1C ZINC000091807737 488470287 /nfs/dbraw/zinc/47/02/87/488470287.db2.gz RYWBUZXSPKWKJS-GDBMZVCRSA-N 1 1 365.503 0.908 50 30 FCEAMO Cc1c(C[N@H+]2C[C@H]3CC[C@@H]2CN(S(=O)(=O)N(C)C)C3)cc(C#N)n1C ZINC000091807737 488470289 /nfs/dbraw/zinc/47/02/89/488470289.db2.gz RYWBUZXSPKWKJS-GDBMZVCRSA-N 1 1 365.503 0.908 50 30 FCEAMO CN(CCN1CCC[N@@H+](Cc2ccc(C#N)cc2)CC1)S(C)(=O)=O ZINC000079109578 488427445 /nfs/dbraw/zinc/42/74/45/488427445.db2.gz AGAGHVBZXWLOSG-UHFFFAOYSA-N 1 1 350.488 0.957 50 30 FCEAMO C#CCOC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(OC)cc1 ZINC000036102091 518299674 /nfs/dbraw/zinc/29/96/74/518299674.db2.gz IWYDMOXADRJJMU-IBGZPJMESA-N 1 1 362.470 0.840 50 30 FCEAMO N#Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000091411419 526735735 /nfs/dbraw/zinc/73/57/35/526735735.db2.gz TVELMLCXFQWFME-GOSISDBHSA-N 1 1 369.469 0.400 50 30 FCEAMO C=CCn1c2ccccc2n(CC(=O)NC[C@@H]2CCC[N@@H+]2CC)c(=O)c1=O ZINC000033268714 487794679 /nfs/dbraw/zinc/79/46/79/487794679.db2.gz GEBPPGJGLRNRJX-HNNXBMFYSA-N 1 1 370.453 0.950 50 30 FCEAMO N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000058245594 488281556 /nfs/dbraw/zinc/28/15/56/488281556.db2.gz IUTABCAQNZDVKA-CQSZACIVSA-N 1 1 350.444 0.424 50 30 FCEAMO N#Cc1ccc(N2CCN(c3cc([C@H]4CCOC4)[nH+]c(N)n3)CC2)nc1 ZINC000426414688 489566419 /nfs/dbraw/zinc/56/64/19/489566419.db2.gz QGSPKANITMHWTL-AWEZNQCLSA-N 1 1 351.414 1.156 50 30 FCEAMO C=CCc1ccc(OC[C@@H](O)CN2CC[NH+](CCO)CC2)c(OC)c1 ZINC000019790807 519138693 /nfs/dbraw/zinc/13/86/93/519138693.db2.gz MCRUFPKOQJVEFF-KRWDZBQOSA-N 1 1 350.459 0.773 50 30 FCEAMO CC(=O)Nc1ccc(NN=C(C(N)=S)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000254738672 519727004 /nfs/dbraw/zinc/72/70/04/519727004.db2.gz JIAZCLDNHONPGS-UHFFFAOYSA-N 1 1 362.459 0.473 50 30 FCEAMO C[C@]1(c2ccc(C#N)cc2)NC(=O)N(C[NH+]2CCC(C(N)=O)CC2)C1=O ZINC000013099026 487561337 /nfs/dbraw/zinc/56/13/37/487561337.db2.gz BIFGRYKZOREMMS-GOSISDBHSA-N 1 1 355.398 0.480 50 30 FCEAMO C=CCN1CC[C@]2(CN(S(=O)(=O)N3CCCC3)CC[N@H+]2C)CCC1=O ZINC000092099325 488474598 /nfs/dbraw/zinc/47/45/98/488474598.db2.gz CRCGEUSWBZYCOW-KRWDZBQOSA-N 1 1 370.519 0.512 50 30 FCEAMO C=CCN1CC[C@]2(CN(S(=O)(=O)N3CCCC3)CC[N@@H+]2C)CCC1=O ZINC000092099325 488474600 /nfs/dbraw/zinc/47/46/00/488474600.db2.gz CRCGEUSWBZYCOW-KRWDZBQOSA-N 1 1 370.519 0.512 50 30 FCEAMO C=CCNC(=O)NC(=O)CN1CC[NH+](CCc2ccc(OC)cc2)CC1 ZINC000058181800 518907458 /nfs/dbraw/zinc/90/74/58/518907458.db2.gz USJYBXQWKMTFOT-UHFFFAOYSA-N 1 1 360.458 0.867 50 30 FCEAMO Cn1nnnc1SCC(=O)NCC#CC[N@@H+]1CCc2ccccc2C1 ZINC000075164979 527658576 /nfs/dbraw/zinc/65/85/76/527658576.db2.gz AIHZMELNJFBDHT-UHFFFAOYSA-N 1 1 356.455 0.480 50 30 FCEAMO 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