smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/[NH+]=C1\C[C@@H](C)[N@@H+](CCc2ccccc2)C[C@@H]1C ZINC000005355200 342762536 /nfs/dbraw/zinc/76/25/36/342762536.db2.gz WUVCXGVANHXTKZ-FZJVYVCZSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@@H](C)[N@H+](CCc2ccccc2)C[C@@H]1C ZINC000005355200 342762535 /nfs/dbraw/zinc/76/25/35/342762535.db2.gz WUVCXGVANHXTKZ-FZJVYVCZSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@H](C)[N@@H+](CCc2ccccc2)C[C@@H]1C ZINC000005358120 384111794 /nfs/dbraw/zinc/11/17/94/384111794.db2.gz WUVCXGVANHXTKZ-QLXQBBHQSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@H](C)[N@H+](CCc2ccccc2)C[C@@H]1C ZINC000005358120 384111786 /nfs/dbraw/zinc/11/17/86/384111786.db2.gz WUVCXGVANHXTKZ-QLXQBBHQSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@@H](C)[N@@H+](CCc2ccccc2)C[C@H]1C ZINC000034911636 187257659 /nfs/dbraw/zinc/25/76/59/187257659.db2.gz WUVCXGVANHXTKZ-BKJYESAMSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@@H](C)[N@H+](CCc2ccccc2)C[C@H]1C ZINC000034911636 187257657 /nfs/dbraw/zinc/25/76/57/187257657.db2.gz WUVCXGVANHXTKZ-BKJYESAMSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@H](C)[N@@H+](CCc2ccccc2)C[C@H]1C ZINC000034911637 343280007 /nfs/dbraw/zinc/28/00/07/343280007.db2.gz WUVCXGVANHXTKZ-OVZRNVPMSA-N 2 1 244.382 3.030 10 30 BGEEMP C/[NH+]=C1\C[C@H](C)[N@H+](CCc2ccccc2)C[C@H]1C ZINC000034911637 343280002 /nfs/dbraw/zinc/28/00/02/343280002.db2.gz WUVCXGVANHXTKZ-OVZRNVPMSA-N 2 1 244.382 3.030 10 30 BGEEMP C=CC[NH+](CC=C)C[C@@](C)(CCC)C[NH2+]CC ZINC000051216303 166334394 /nfs/dbraw/zinc/33/43/94/166334394.db2.gz WBFRPCPROSDYEO-HNNXBMFYSA-N 2 1 238.419 3.076 10 30 BGEEMP C=CC[NH+](CC=C)C[C@](C)(CCC)C[NH2+]CC ZINC000051216304 166335121 /nfs/dbraw/zinc/33/51/21/166335121.db2.gz WBFRPCPROSDYEO-OAHLLOKOSA-N 2 1 238.419 3.076 10 30 BGEEMP C=CC[NH+](CC=C)CC(C)(C)C[NH2+]C(C)(C)C ZINC000051216337 166335634 /nfs/dbraw/zinc/33/56/34/166335634.db2.gz PIVTYJCESWGLNO-UHFFFAOYSA-N 2 1 238.419 3.075 10 30 BGEEMP C=CC[NH+](CC=C)C[C@@](C)(CC)C[NH2+]C(C)C ZINC000051216380 166335523 /nfs/dbraw/zinc/33/55/23/166335523.db2.gz RZTYNWPXHUIJMB-HNNXBMFYSA-N 2 1 238.419 3.075 10 30 BGEEMP C=CC[NH+](CC=C)C[C@](C)(CC)C[NH2+]C(C)C ZINC000051216381 166335188 /nfs/dbraw/zinc/33/51/88/166335188.db2.gz RZTYNWPXHUIJMB-OAHLLOKOSA-N 2 1 238.419 3.075 10 30 BGEEMP C=C(C)C[N@H+](CC)[C@H](C[NH2+]C(C)(C)C)C(C)C ZINC000052423174 187358767 /nfs/dbraw/zinc/35/87/67/187358767.db2.gz GEQUPPGHXZOMNC-CQSZACIVSA-N 2 1 240.435 3.297 10 30 BGEEMP C=C(C)C[N@@H+](CC)[C@H](C[NH2+]C(C)(C)C)C(C)C ZINC000052423174 187358765 /nfs/dbraw/zinc/35/87/65/187358765.db2.gz GEQUPPGHXZOMNC-CQSZACIVSA-N 2 1 240.435 3.297 10 30 BGEEMP C=CC[NH+](CC=C)CC[C@H]([NH2+]C)c1ccccc1 ZINC000053933123 166334855 /nfs/dbraw/zinc/33/48/55/166334855.db2.gz CASZOKBISAJUGO-INIZCTEOSA-N 2 1 244.382 3.011 10 30 BGEEMP C=CC[NH+](CC=C)CC[C@@H]([NH2+]C)c1ccccc1 ZINC000053933125 166333834 /nfs/dbraw/zinc/33/38/34/166333834.db2.gz CASZOKBISAJUGO-MRXNPFEDSA-N 2 1 244.382 3.011 10 30 BGEEMP C=CC[NH+](CC=C)CC[C@@H]([NH3+])c1ccccc1C ZINC000054017489 166333746 /nfs/dbraw/zinc/33/37/46/166333746.db2.gz ZLPROOUCHUPCDU-MRXNPFEDSA-N 2 1 244.382 3.059 10 30 BGEEMP C=CC[NH+](CC=C)CC[C@H]([NH3+])c1ccccc1C ZINC000054017491 166334233 /nfs/dbraw/zinc/33/42/33/166334233.db2.gz ZLPROOUCHUPCDU-INIZCTEOSA-N 2 1 244.382 3.059 10 30 BGEEMP CCCCCCC[N@@H+](CCC[NH3+])C(C)C ZINC000059094152 188012882 /nfs/dbraw/zinc/01/28/82/188012882.db2.gz OJOPSDNWSDPWCB-UHFFFAOYSA-N 2 1 214.397 3.016 10 30 BGEEMP CCCCCCCC[N@@H+](CCC(N)=[NH2+])C1CC1 ZINC000088324649 168653162 /nfs/dbraw/zinc/65/31/62/168653162.db2.gz QDCCFYYLPLYYDU-UHFFFAOYSA-N 2 1 239.407 3.137 10 30 BGEEMP CCCCCCCCCC[N@@H+](C)CCC[NH3+] ZINC000088363140 368910867 /nfs/dbraw/zinc/91/08/67/368910867.db2.gz GXGXINXPUFISLI-UHFFFAOYSA-N 2 1 228.424 3.408 10 30 BGEEMP CCCCCCC[N@H+]1CCC[C@@H]1C[NH2+]CC ZINC000107276626 188325170 /nfs/dbraw/zinc/32/51/70/188325170.db2.gz JQRXFUKQUACHMB-CQSZACIVSA-N 2 1 226.408 3.031 10 30 BGEEMP CCCCCCC[N@@H+]1CCC[C@@H]1C[NH2+]CC ZINC000107276626 188325168 /nfs/dbraw/zinc/32/51/68/188325168.db2.gz JQRXFUKQUACHMB-CQSZACIVSA-N 2 1 226.408 3.031 10 30 BGEEMP CCCCCCC[N@@H+](C)[C@@H]1CCC[NH2+]CC1 ZINC000231670863 641191558 /nfs/dbraw/zinc/19/15/58/641191558.db2.gz RCLLXHFTOVGDEM-CQSZACIVSA-N 2 1 226.408 3.031 10 30 BGEEMP CCCCCCC[N@@H+](C)[C@H]1CCC[NH2+]CC1 ZINC000231670867 641191087 /nfs/dbraw/zinc/19/10/87/641191087.db2.gz RCLLXHFTOVGDEM-AWEZNQCLSA-N 2 1 226.408 3.031 10 30 BGEEMP CCCCCCCC[N@@H+](C)[C@@H]1CCC[NH2+]CC1 ZINC000232966432 642640828 /nfs/dbraw/zinc/64/08/28/642640828.db2.gz MKYMFUQXWVBZQS-OAHLLOKOSA-N 2 1 240.435 3.421 10 30 BGEEMP CCCCCCCC[N@@H+](C)[C@H]1CCC[NH2+]CC1 ZINC000232966514 635521154 /nfs/dbraw/zinc/52/11/54/635521154.db2.gz MKYMFUQXWVBZQS-HNNXBMFYSA-N 2 1 240.435 3.421 10 30 BGEEMP CCCCCCCC[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000310434830 634146048 /nfs/dbraw/zinc/14/60/48/634146048.db2.gz QZUDKRHGPPBKEN-KKUMJFAQSA-N 2 1 238.419 3.016 10 30 BGEEMP CCCCCCCC[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000310434832 632741093 /nfs/dbraw/zinc/74/10/93/632741093.db2.gz QZUDKRHGPPBKEN-RRFJBIMHSA-N 2 1 238.419 3.016 10 30 BGEEMP CCCCCCCC[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 ZINC000310434834 632740301 /nfs/dbraw/zinc/74/03/01/632740301.db2.gz QZUDKRHGPPBKEN-SOUVJXGZSA-N 2 1 238.419 3.016 10 30 BGEEMP CCCCCCCC[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000310434835 632740986 /nfs/dbraw/zinc/74/09/86/632740986.db2.gz QZUDKRHGPPBKEN-ZNMIVQPWSA-N 2 1 238.419 3.016 10 30 BGEEMP CCC/N=C1\CC[N@H+]2CCc3ccccc3[C@H]2C1 ZINC000584621238 358288856 /nfs/dbraw/zinc/28/88/56/358288856.db2.gz XDUOHKZFYMUHFR-WECAROLCSA-N 2 1 242.366 3.231 10 30 BGEEMP CCC/N=C1\CC[N@H+]2CCc3ccccc3[C@@H]2C1 ZINC000584621239 358288786 /nfs/dbraw/zinc/28/87/86/358288786.db2.gz XDUOHKZFYMUHFR-WUVIJCSQSA-N 2 1 242.366 3.231 10 30 BGEEMP