smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCN(c2cccc(N3CCC4(CC3)COCC[N@H+](Cc3ccncc3)C4)n2)CC1 ZINC001164964186 722057813 /nfs/dbraw/zinc/05/78/13/722057813.db2.gz SSLAUFDXZYCRLY-UHFFFAOYSA-N 1 3 436.604 2.347 20 0 IEADHO CN1CCN(c2cccc(N3CCC4(CC3)COCC[N@@H+](Cc3ccncc3)C4)n2)CC1 ZINC001164964186 722057815 /nfs/dbraw/zinc/05/78/15/722057815.db2.gz SSLAUFDXZYCRLY-UHFFFAOYSA-N 1 3 436.604 2.347 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751838 720843836 /nfs/dbraw/zinc/84/38/36/720843836.db2.gz ZDRYYAWMEHDJLQ-ABSDTBQOSA-N 1 3 427.984 2.352 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751838 720843838 /nfs/dbraw/zinc/84/38/38/720843838.db2.gz ZDRYYAWMEHDJLQ-ABSDTBQOSA-N 1 3 427.984 2.352 20 0 IEADHO COc1cccc(OC)c1C[NH+]1CCC(N(C)c2ccc(N3CCN(C)CC3)nn2)CC1 ZINC001165023439 721838706 /nfs/dbraw/zinc/83/87/06/721838706.db2.gz XJGZZMDMPKJHLJ-UHFFFAOYSA-N 1 3 440.592 2.346 20 0 IEADHO Clc1cc(C2CC[NH2+]CC2)nc(N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)n1 ZINC001164868697 721069839 /nfs/dbraw/zinc/06/98/39/721069839.db2.gz PXBAHCXTRFGUNR-OALUTQOASA-N 1 3 428.968 2.472 20 0 IEADHO COc1cc2cnc(N3CCC4(CC3)COCC[N@H+](CC(=O)N(C)C)C4)cc2cc1OC ZINC001164874804 721287059 /nfs/dbraw/zinc/28/70/59/721287059.db2.gz CNKHTHABZZXRTG-UHFFFAOYSA-N 1 3 442.560 2.259 20 0 IEADHO COc1cc2cnc(N3CCC4(CC3)COCC[N@@H+](CC(=O)N(C)C)C4)cc2cc1OC ZINC001164874804 721287064 /nfs/dbraw/zinc/28/70/64/721287064.db2.gz CNKHTHABZZXRTG-UHFFFAOYSA-N 1 3 442.560 2.259 20 0 IEADHO O=S(=O)(C1CC1)N(C[C@H]1CCC[C@]2(CC[NH2+]C2)O1)c1ccc(CN2CCCC2)cn1 ZINC001164951231 721991575 /nfs/dbraw/zinc/99/15/75/721991575.db2.gz LMGOUWZZXISGOW-DENIHFKCSA-N 1 3 434.606 2.277 20 0 IEADHO c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752927 720877821 /nfs/dbraw/zinc/87/78/21/720877821.db2.gz NMNZMDYKUGBNGI-RCZVLFRGSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@H]2C[N@@H+](CC3CC3)C[C@@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752927 720877825 /nfs/dbraw/zinc/87/78/25/720877825.db2.gz NMNZMDYKUGBNGI-RCZVLFRGSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752928 720877917 /nfs/dbraw/zinc/87/79/17/720877917.db2.gz NMNZMDYKUGBNGI-RDGATRHJSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@H]2C[N@@H+](CC3CC3)C[C@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752928 720877918 /nfs/dbraw/zinc/87/79/18/720877918.db2.gz NMNZMDYKUGBNGI-RDGATRHJSA-N 1 3 434.588 2.272 20 0 IEADHO CN1CCN(C[C@H]2CCC[C@@]3(CCN(c4cccc(OCC[NH+]5CCCC5)n4)C3)O2)CC1 ZINC001164891589 721427839 /nfs/dbraw/zinc/42/78/39/721427839.db2.gz HDFQLEZZYLHFTM-RDGATRHJSA-N 1 3 443.636 2.322 20 0 IEADHO CC(C)N(c1cc(CN(C)C)ccn1)c1nc(N2CCOCC2)nc2c1CC[NH2+]CC2 ZINC001164687179 719687206 /nfs/dbraw/zinc/68/72/06/719687206.db2.gz QLKLVJQQARKSGG-UHFFFAOYSA-N 1 3 425.581 2.005 20 0 IEADHO Clc1cc(C2CC[NH2+]CC2)nc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)n1 ZINC001164868699 721070535 /nfs/dbraw/zinc/07/05/35/721070535.db2.gz PXBAHCXTRFGUNR-RTBURBONSA-N 1 3 428.968 2.472 20 0 IEADHO CN1CCN(C[C@H]2CCC[C@]3(CCN(c4cccc(OCC[NH+]5CCCC5)n4)C3)O2)CC1 ZINC001164891588 721427432 /nfs/dbraw/zinc/42/74/32/721427432.db2.gz HDFQLEZZYLHFTM-RCZVLFRGSA-N 1 3 443.636 2.322 20 0 IEADHO FC1(F)CCN(c2ccc(N3CC[NH2+]CC3)nn2)C[C@]12CCN(Cc1ccccn1)C2 ZINC001164906706 721691872 /nfs/dbraw/zinc/69/18/72/721691872.db2.gz PDUQIEDYEUZFNA-OAQYLSRUSA-N 1 3 429.519 2.019 20 0 IEADHO O=S(=O)(C1CC1)N(C[C@H]1CCC[C@@]2(CC[NH2+]C2)O1)c1ccc(CN2CCCC2)cn1 ZINC001164951232 721991519 /nfs/dbraw/zinc/99/15/19/721991519.db2.gz LMGOUWZZXISGOW-KNQAVFIVSA-N 1 3 434.606 2.277 20 0 IEADHO c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754471 720897875 /nfs/dbraw/zinc/89/78/75/720897875.db2.gz IZZUJZQIJVFTHL-RCZVLFRGSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@H]2C[N@@H+](CC3CC3)C[C@@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754471 720897877 /nfs/dbraw/zinc/89/78/77/720897877.db2.gz IZZUJZQIJVFTHL-RCZVLFRGSA-N 1 3 434.588 2.272 20 0 IEADHO CN1CCN(C[C@@H]2CCC[C@]3(CCN(c4cccc(OCC[NH+]5CCCC5)n4)C3)O2)CC1 ZINC001164891590 721427800 /nfs/dbraw/zinc/42/78/00/721427800.db2.gz HDFQLEZZYLHFTM-WIOPSUGQSA-N 1 3 443.636 2.322 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751840 720843642 /nfs/dbraw/zinc/84/36/42/720843642.db2.gz ZDRYYAWMEHDJLQ-MBOZVWFJSA-N 1 3 427.984 2.352 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751840 720843644 /nfs/dbraw/zinc/84/36/44/720843644.db2.gz ZDRYYAWMEHDJLQ-MBOZVWFJSA-N 1 3 427.984 2.352 20 0 IEADHO c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752929 720877701 /nfs/dbraw/zinc/87/77/01/720877701.db2.gz NMNZMDYKUGBNGI-WIOPSUGQSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@@H]2C[N@@H+](CC3CC3)C[C@@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752929 720877703 /nfs/dbraw/zinc/87/77/03/720877703.db2.gz NMNZMDYKUGBNGI-WIOPSUGQSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754474 720898083 /nfs/dbraw/zinc/89/80/83/720898083.db2.gz IZZUJZQIJVFTHL-RDGATRHJSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@H]2C[N@@H+](CC3CC3)C[C@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754474 720898084 /nfs/dbraw/zinc/89/80/84/720898084.db2.gz IZZUJZQIJVFTHL-RDGATRHJSA-N 1 3 434.588 2.272 20 0 IEADHO CN1CCN(C[C@@H]2CCC[C@@]3(CCN(c4cccc(OCC[NH+]5CCCC5)n4)C3)O2)CC1 ZINC001164891587 721427880 /nfs/dbraw/zinc/42/78/80/721427880.db2.gz HDFQLEZZYLHFTM-DHLKQENFSA-N 1 3 443.636 2.322 20 0 IEADHO O=S(=O)(C1CC1)N(C[C@@H]1CCC[C@]2(CC[NH2+]C2)O1)c1ccc(CN2CCCC2)cn1 ZINC001164951233 721991218 /nfs/dbraw/zinc/99/12/18/721991218.db2.gz LMGOUWZZXISGOW-SIKLNZKXSA-N 1 3 434.606 2.277 20 0 IEADHO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3ncc4c(n3)CCNC4)CC2)c2ccccc21 ZINC001164680407 719660322 /nfs/dbraw/zinc/66/03/22/719660322.db2.gz GMDGXCUYGVHLKZ-LJQANCHMSA-N 1 3 448.615 2.216 20 0 IEADHO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3ncc4c(n3)CCNC4)CC2)c2ccccc21 ZINC001164680405 719660709 /nfs/dbraw/zinc/66/07/09/719660709.db2.gz GMDGXCUYGVHLKZ-IBGZPJMESA-N 1 3 448.615 2.216 20 0 IEADHO CN(Cc1ccc(N2CCc3c(nnn3C)[C@H]2COCC[NH+]2CCCC2)nc1)C1CC1 ZINC001164715740 720199890 /nfs/dbraw/zinc/19/98/90/720199890.db2.gz MXQRXYQKBHVRDX-OAQYLSRUSA-N 1 3 425.581 2.021 20 0 IEADHO CN(Cc1ccc(N2CCc3c(nnn3C)[C@@H]2COCC[NH+]2CCCC2)nc1)C1CC1 ZINC001164715737 720199877 /nfs/dbraw/zinc/19/98/77/720199877.db2.gz MXQRXYQKBHVRDX-NRFANRHFSA-N 1 3 425.581 2.021 20 0 IEADHO c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752926 720878097 /nfs/dbraw/zinc/87/80/97/720878097.db2.gz NMNZMDYKUGBNGI-DHLKQENFSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@@H]2C[N@@H+](CC3CC3)C[C@]23CCN(c2ncc4c(n2)CCNC4)C3)c1 ZINC001164752926 720878098 /nfs/dbraw/zinc/87/80/98/720878098.db2.gz NMNZMDYKUGBNGI-DHLKQENFSA-N 1 3 434.588 2.272 20 0 IEADHO FC1(F)CCN(c2ccc(N3CC[NH2+]CC3)nn2)C[C@@]12CCN(Cc1ccccn1)C2 ZINC001164906705 721692099 /nfs/dbraw/zinc/69/20/99/721692099.db2.gz PDUQIEDYEUZFNA-NRFANRHFSA-N 1 3 429.519 2.019 20 0 IEADHO c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754477 720898170 /nfs/dbraw/zinc/89/81/70/720898170.db2.gz IZZUJZQIJVFTHL-WIOPSUGQSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@@H]2C[N@@H+](CC3CC3)C[C@@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754477 720898171 /nfs/dbraw/zinc/89/81/71/720898171.db2.gz IZZUJZQIJVFTHL-WIOPSUGQSA-N 1 3 434.588 2.272 20 0 IEADHO C[NH+](C)CCNC(=O)C[C@@H]1CC2(CCN(c3cc4c(nn3)CCNC4)CC2)c2ccccc21 ZINC001164681878 719673431 /nfs/dbraw/zinc/67/34/31/719673431.db2.gz NZMVEHFNJXWYTQ-LJQANCHMSA-N 1 3 448.615 2.216 20 0 IEADHO C[NH+](C)CCNC(=O)C[C@H]1CC2(CCN(c3cc4c(nn3)CCNC4)CC2)c2ccccc21 ZINC001164681877 719673505 /nfs/dbraw/zinc/67/35/05/719673505.db2.gz NZMVEHFNJXWYTQ-IBGZPJMESA-N 1 3 448.615 2.216 20 0 IEADHO FC1(F)CCN(c2cncc(N3CC[NH2+]CC3)n2)C[C@@]12CCN(Cc1ccccn1)C2 ZINC001164904366 721708479 /nfs/dbraw/zinc/70/84/79/721708479.db2.gz CITHFKMHRMFAET-NRFANRHFSA-N 1 3 429.519 2.019 20 0 IEADHO Clc1cc(C2CC[NH2+]CC2)nc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)n1 ZINC001164868696 721069503 /nfs/dbraw/zinc/06/95/03/721069503.db2.gz PXBAHCXTRFGUNR-MOPGFXCFSA-N 1 3 428.968 2.472 20 0 IEADHO Clc1cc(C2CC[NH2+]CC2)nc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)n1 ZINC001164868698 721069578 /nfs/dbraw/zinc/06/95/78/721069578.db2.gz PXBAHCXTRFGUNR-RBUKOAKNSA-N 1 3 428.968 2.472 20 0 IEADHO FC1(F)CCN(c2cncc(N3CC[NH2+]CC3)n2)C[C@]12CCN(Cc1ccccn1)C2 ZINC001164904367 721707806 /nfs/dbraw/zinc/70/78/06/721707806.db2.gz CITHFKMHRMFAET-OAQYLSRUSA-N 1 3 429.519 2.019 20 0 IEADHO O=S(=O)(C1CC1)N(C[C@@H]1CCC[C@@]2(CC[NH2+]C2)O1)c1ccc(CN2CCCC2)cn1 ZINC001164951234 721991323 /nfs/dbraw/zinc/99/13/23/721991323.db2.gz LMGOUWZZXISGOW-UGKGYDQZSA-N 1 3 434.606 2.277 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751841 720843986 /nfs/dbraw/zinc/84/39/86/720843986.db2.gz ZDRYYAWMEHDJLQ-SQGPQFPESA-N 1 3 427.984 2.352 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751841 720843987 /nfs/dbraw/zinc/84/39/87/720843987.db2.gz ZDRYYAWMEHDJLQ-SQGPQFPESA-N 1 3 427.984 2.352 20 0 IEADHO c1cncc(COC[C@@H]2C[N@H+](CC3CC3)C[C@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754468 720897930 /nfs/dbraw/zinc/89/79/30/720897930.db2.gz IZZUJZQIJVFTHL-DHLKQENFSA-N 1 3 434.588 2.272 20 0 IEADHO c1cncc(COC[C@@H]2C[N@@H+](CC3CC3)C[C@]23CCN(c2cc4c(nn2)CCNC4)C3)c1 ZINC001164754468 720897932 /nfs/dbraw/zinc/89/79/32/720897932.db2.gz IZZUJZQIJVFTHL-DHLKQENFSA-N 1 3 434.588 2.272 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751839 720843556 /nfs/dbraw/zinc/84/35/56/720843556.db2.gz ZDRYYAWMEHDJLQ-FUHIMQAGSA-N 1 3 427.984 2.352 20 0 IEADHO Clc1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c2c(n1)CNCC2 ZINC001164751839 720843558 /nfs/dbraw/zinc/84/35/58/720843558.db2.gz ZDRYYAWMEHDJLQ-FUHIMQAGSA-N 1 3 427.984 2.352 20 0 IEADHO