smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC[C@@H](C)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000853249503 1123429757 /nfs/dbraw/zinc/42/97/57/1123429757.db2.gz QQFUQSGDKCAPGX-CQSZACIVSA-N 2 1 278.399 3.691 20 5 CHBDMP C[NH2+]C[C@@H](C)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000853249503 1123429758 /nfs/dbraw/zinc/42/97/58/1123429758.db2.gz QQFUQSGDKCAPGX-CQSZACIVSA-N 2 1 278.399 3.691 20 5 CHBDMP [NH3+][C@H]1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204878161 1133495051 /nfs/dbraw/zinc/49/50/51/1133495051.db2.gz ZHSCIESTKGCUTA-KRWDZBQOSA-N 2 1 290.410 3.916 20 5 CHBDMP [NH3+][C@H]1CCC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204878161 1133495054 /nfs/dbraw/zinc/49/50/54/1133495054.db2.gz ZHSCIESTKGCUTA-KRWDZBQOSA-N 2 1 290.410 3.916 20 5 CHBDMP C[C@@H]([NH3+])C[N@@H+](C)Cc1c2ccccc2cc2ccccc21 ZINC001235963175 1130818078 /nfs/dbraw/zinc/81/80/78/1130818078.db2.gz QBGMJIFJCVTXTO-CQSZACIVSA-N 2 1 278.399 3.772 20 5 CHBDMP C[C@@H]1C[C@H]([NH3+])C[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001237203978 1131070385 /nfs/dbraw/zinc/07/03/85/1131070385.db2.gz OWFDOYUTVSZRLV-PBHICJAKSA-N 2 1 290.410 3.915 20 5 CHBDMP C[C@@H]1C[C@H]([NH3+])C[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001237203978 1131070390 /nfs/dbraw/zinc/07/03/90/1131070390.db2.gz OWFDOYUTVSZRLV-PBHICJAKSA-N 2 1 290.410 3.915 20 5 CHBDMP CCCC[C@H](C[NH3+])[NH2+][C@@H](CCC)c1cccc([N+](=O)[O-])c1 ZINC000423301654 330188990 /nfs/dbraw/zinc/18/89/90/330188990.db2.gz UHMWYMNNSWYPOB-ZBFHGGJFSA-N 2 1 293.411 3.543 20 5 CHBDMP C[NH2+][C@@H]1CC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001235832214 1130785462 /nfs/dbraw/zinc/78/54/62/1130785462.db2.gz UVKHYAWHHGVUJR-QGZVFWFLSA-N 2 1 290.410 3.787 20 5 CHBDMP C[NH2+][C@@H]1CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001235832214 1130785464 /nfs/dbraw/zinc/78/54/64/1130785464.db2.gz UVKHYAWHHGVUJR-QGZVFWFLSA-N 2 1 290.410 3.787 20 5 CHBDMP CCC[C@@H]([NH2+]CC([NH3+])(CC)CC)c1cccc([N+](=O)[O-])c1 ZINC000423287413 330185990 /nfs/dbraw/zinc/18/59/90/330185990.db2.gz MCSKJYSYYTUELB-OAHLLOKOSA-N 2 1 293.411 3.543 20 5 CHBDMP CNC[C@H](C)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000853249501 1123429973 /nfs/dbraw/zinc/42/99/73/1123429973.db2.gz QQFUQSGDKCAPGX-AWEZNQCLSA-N 2 1 278.399 3.691 20 5 CHBDMP C[NH2+]C[C@H](C)[NH2+]Cc1c2ccccc2cc2ccccc21 ZINC000853249501 1123429974 /nfs/dbraw/zinc/42/99/74/1123429974.db2.gz QQFUQSGDKCAPGX-AWEZNQCLSA-N 2 1 278.399 3.691 20 5 CHBDMP [NH3+][C@H]1CC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000843047633 1132494844 /nfs/dbraw/zinc/49/48/44/1132494844.db2.gz ZAIDSNYVCMUPDX-INIZCTEOSA-N 2 1 276.383 3.526 20 5 CHBDMP [NH3+][C@H]1CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000843047633 1132494847 /nfs/dbraw/zinc/49/48/47/1132494847.db2.gz ZAIDSNYVCMUPDX-INIZCTEOSA-N 2 1 276.383 3.526 20 5 CHBDMP C[C@]1([NH3+])CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204782625 1133485332 /nfs/dbraw/zinc/48/53/32/1133485332.db2.gz HPCNLLNTLVCKMO-FQEVSTJZSA-N 2 1 290.410 3.916 20 5 CHBDMP CC[N@H+](CC[NH3+])Cc1c2ccccc2cc2ccccc21 ZINC001236145333 1130875914 /nfs/dbraw/zinc/87/59/14/1130875914.db2.gz ZBEMLYVBGTZFTO-UHFFFAOYSA-N 2 1 278.399 3.774 20 5 CHBDMP CC[N@@H+](CC[NH3+])Cc1c2ccccc2cc2ccccc21 ZINC001236145333 1130875921 /nfs/dbraw/zinc/87/59/21/1130875921.db2.gz ZBEMLYVBGTZFTO-UHFFFAOYSA-N 2 1 278.399 3.774 20 5 CHBDMP C[C@H]([NH3+])C[N@@H+](C)Cc1c2ccccc2cc2ccccc21 ZINC001235963174 1130818433 /nfs/dbraw/zinc/81/84/33/1130818433.db2.gz QBGMJIFJCVTXTO-AWEZNQCLSA-N 2 1 278.399 3.772 20 5 CHBDMP [NH3+]C[C@H]1CCC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001236247704 1130904264 /nfs/dbraw/zinc/90/42/64/1130904264.db2.gz XEVRJOUZPPGXAT-QGZVFWFLSA-N 2 1 290.410 3.916 20 5 CHBDMP [NH3+]C[C@H]1CCC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001236247704 1130904269 /nfs/dbraw/zinc/90/42/69/1130904269.db2.gz XEVRJOUZPPGXAT-QGZVFWFLSA-N 2 1 290.410 3.916 20 5 CHBDMP CCCC[C@@H](C[NH3+])[NH2+][C@@H](CCC)c1cccc([N+](=O)[O-])c1 ZINC000423301653 330188933 /nfs/dbraw/zinc/18/89/33/330188933.db2.gz UHMWYMNNSWYPOB-HOCLYGCPSA-N 2 1 293.411 3.543 20 5 CHBDMP c1ccc2c(c1)cc1ccccc1c2C[N@H+]1CCC[NH2+]CC1 ZINC001204668343 1121007885 /nfs/dbraw/zinc/00/78/85/1121007885.db2.gz VEUCPYRYPQPLAJ-UHFFFAOYSA-N 2 1 290.410 3.788 20 5 CHBDMP C[C@@H]1[C@H]([NH3+])CC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001205190406 1133544068 /nfs/dbraw/zinc/54/40/68/1133544068.db2.gz OOIIEEJZHMFTBC-JLTOFOAXSA-N 2 1 290.410 3.915 20 5 CHBDMP CCCC[C@H](C[NH3+])[NH2+][C@H](CCC)c1cccc([N+](=O)[O-])c1 ZINC000423301651 330189040 /nfs/dbraw/zinc/18/90/40/330189040.db2.gz UHMWYMNNSWYPOB-GDBMZVCRSA-N 2 1 293.411 3.543 20 5 CHBDMP C[N@H+](Cc1c2ccccc2cc2ccccc21)CC1C[NH2+]C1 ZINC001235963984 1130819893 /nfs/dbraw/zinc/81/98/93/1130819893.db2.gz XSERRJMIUIDZMK-UHFFFAOYSA-N 2 1 290.410 3.644 20 5 CHBDMP [NH3+][C@@H]1CC[N@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000843045907 1132494646 /nfs/dbraw/zinc/49/46/46/1132494646.db2.gz ZAIDSNYVCMUPDX-MRXNPFEDSA-N 2 1 276.383 3.526 20 5 CHBDMP [NH3+][C@@H]1CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000843045907 1132494649 /nfs/dbraw/zinc/49/46/49/1132494649.db2.gz ZAIDSNYVCMUPDX-MRXNPFEDSA-N 2 1 276.383 3.526 20 5 CHBDMP [NH3+]C[C@H]1CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000843048469 1132494092 /nfs/dbraw/zinc/49/40/92/1132494092.db2.gz ZLFIRUVECDMVKC-OAHLLOKOSA-N 2 1 290.410 3.774 20 5 CHBDMP C[C@@H]1C[N@@H+](Cc2c3ccccc3cc3ccccc32)C[C@H]1[NH3+] ZINC001206065263 1133652335 /nfs/dbraw/zinc/65/23/35/1133652335.db2.gz RNGKSBPXCWTTST-JLTOFOAXSA-N 2 1 290.410 3.772 20 5 CHBDMP CCC[C@H]([NH2+]CC([NH3+])(CC)CC)c1cccc([N+](=O)[O-])c1 ZINC000423287412 330186252 /nfs/dbraw/zinc/18/62/52/330186252.db2.gz MCSKJYSYYTUELB-HNNXBMFYSA-N 2 1 293.411 3.543 20 5 CHBDMP C[N@@H+](CCC[NH3+])Cc1c2ccccc2cc2ccccc21 ZINC001235435517 1130743470 /nfs/dbraw/zinc/74/34/70/1130743470.db2.gz MXQKREWGVZEKMW-UHFFFAOYSA-N 2 1 278.399 3.774 20 5 CHBDMP [NH3+]C[C@@H]1CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC000843048468 1132494610 /nfs/dbraw/zinc/49/46/10/1132494610.db2.gz ZLFIRUVECDMVKC-HNNXBMFYSA-N 2 1 290.410 3.774 20 5 CHBDMP C[C@@H]1C[N@@H+](Cc2c3ccccc3cc3ccccc32)C[C@@H]1[NH3+] ZINC001236094177 1130857701 /nfs/dbraw/zinc/85/77/01/1130857701.db2.gz RNGKSBPXCWTTST-VLIAUNLRSA-N 2 1 290.410 3.772 20 5 CHBDMP C[C@@]1([NH3+])CC[N@@H+](Cc2c3ccccc3cc3ccccc32)C1 ZINC001204782626 1133485076 /nfs/dbraw/zinc/48/50/76/1133485076.db2.gz HPCNLLNTLVCKMO-HXUWFJFHSA-N 2 1 290.410 3.916 20 5 CHBDMP CCCC[C@@H](C[NH3+])[NH2+][C@H](CCC)c1cccc([N+](=O)[O-])c1 ZINC000423301652 330188976 /nfs/dbraw/zinc/18/89/76/330188976.db2.gz UHMWYMNNSWYPOB-GOEBONIOSA-N 2 1 293.411 3.543 20 5 CHBDMP [NH3+]C[C@@H]1CCC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001235726346 1130772678 /nfs/dbraw/zinc/77/26/78/1130772678.db2.gz XEVRJOUZPPGXAT-KRWDZBQOSA-N 2 1 290.410 3.916 20 5 CHBDMP [NH3+]C[C@@H]1CCC[N@H+]1Cc1c2ccccc2cc2ccccc21 ZINC001235726346 1130772682 /nfs/dbraw/zinc/77/26/82/1130772682.db2.gz XEVRJOUZPPGXAT-KRWDZBQOSA-N 2 1 290.410 3.916 20 5 CHBDMP