smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nn1c(Sc2ccccc2C(=O)[O-])nc2ccsc2c1=O ZINC000084740844 205399211 /nfs/dbraw/zinc/39/92/11/205399211.db2.gz KFXZAFLNXDZMCR-UHFFFAOYSA-N -1 2 397.459 1.811 1 0 GDAFLM Nc1ncnc2c1nc(-c1ccc([P@@](=O)([O-])O)o1)n2CCc1ccccc1 ZINC000040937310 205075251 /nfs/dbraw/zinc/07/52/51/205075251.db2.gz DVUPMKJBTAEKFB-UHFFFAOYSA-N -1 2 385.320 1.714 1 0 GDAFLM Nc1ncnc2c1nc(-c1ccc([P@](=O)([O-])O)o1)n2CCc1ccccc1 ZINC000040937310 205075254 /nfs/dbraw/zinc/07/52/54/205075254.db2.gz DVUPMKJBTAEKFB-UHFFFAOYSA-N -1 2 385.320 1.714 1 0 GDAFLM C[N@H+](CCCc1ccccc1)CCCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000058591657 205177678 /nfs/dbraw/zinc/17/76/78/205177678.db2.gz VQMBRKZQSPLBEI-UHFFFAOYSA-N -1 2 381.302 1.333 1 0 GDAFLM C[N@@H+](CCCc1ccccc1)CCCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000058591657 205177683 /nfs/dbraw/zinc/17/76/83/205177683.db2.gz VQMBRKZQSPLBEI-UHFFFAOYSA-N -1 2 381.302 1.333 1 0 GDAFLM C[NH+](CCCc1ccccc1)CCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000058591657 205177686 /nfs/dbraw/zinc/17/76/86/205177686.db2.gz VQMBRKZQSPLBEI-UHFFFAOYSA-N -1 2 381.302 1.333 1 0 GDAFLM C[NH+](CCCc1ccccc1)CCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000058591657 205177689 /nfs/dbraw/zinc/17/76/89/205177689.db2.gz VQMBRKZQSPLBEI-UHFFFAOYSA-N -1 2 381.302 1.333 1 0 GDAFLM Cc1cccc(OCCC[N@@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O)c1 ZINC000026747031 207319242 /nfs/dbraw/zinc/31/92/42/207319242.db2.gz VKCKEACFQGUUMQ-UHFFFAOYSA-N -1 2 397.301 1.087 1 0 GDAFLM Cc1cccc(OCCC[N@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O)c1 ZINC000026747031 207319247 /nfs/dbraw/zinc/31/92/47/207319247.db2.gz VKCKEACFQGUUMQ-UHFFFAOYSA-N -1 2 397.301 1.087 1 0 GDAFLM Cc1cccc(OCCC[NH+](C)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)c1 ZINC000026747031 207319251 /nfs/dbraw/zinc/31/92/51/207319251.db2.gz VKCKEACFQGUUMQ-UHFFFAOYSA-N -1 2 397.301 1.087 1 0 GDAFLM Cc1cccc(OCCC[NH+](C)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)c1 ZINC000026747031 207319254 /nfs/dbraw/zinc/31/92/54/207319254.db2.gz VKCKEACFQGUUMQ-UHFFFAOYSA-N -1 2 397.301 1.087 1 0 GDAFLM C[C@@H]([NH2+]CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)[O-])[P@@](=O)([O-])O ZINC000026022108 207309056 /nfs/dbraw/zinc/30/90/56/207309056.db2.gz JGWBZZGFKONACH-WJOSTPCTSA-N -1 2 376.390 1.791 1 0 GDAFLM C[C@@H]([NH2+]CCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)[O-])[P@](=O)([O-])O ZINC000026022108 207309061 /nfs/dbraw/zinc/30/90/61/207309061.db2.gz JGWBZZGFKONACH-WJOSTPCTSA-N -1 2 376.390 1.791 1 0 GDAFLM O=P([O-])(O)C(O)(CC[NH+]1CCC(c2cccc(F)c2)CC1)[P@@](=O)([O-])O ZINC000027204474 207324425 /nfs/dbraw/zinc/32/44/25/207324425.db2.gz GCMIXSKZNBFWMK-UHFFFAOYSA-N -1 2 397.276 1.397 1 0 GDAFLM O=P([O-])(O)C(O)(CC[NH+]1CCC(c2cccc(F)c2)CC1)[P@](=O)([O-])O ZINC000027204474 207324429 /nfs/dbraw/zinc/32/44/29/207324429.db2.gz GCMIXSKZNBFWMK-UHFFFAOYSA-N -1 2 397.276 1.397 1 0 GDAFLM O=P([O-])(O)C(O)(CC[NH2+]CCCSc1ccccc1)[P@@](=O)([O-])O ZINC000026749119 207319929 /nfs/dbraw/zinc/31/99/29/207319929.db2.gz YXGOWAGLIOCSAL-UHFFFAOYSA-N -1 2 385.315 1.150 1 0 GDAFLM O=P([O-])(O)C(O)(CC[NH2+]CCCSc1ccccc1)[P@](=O)([O-])O ZINC000026749119 207319931 /nfs/dbraw/zinc/31/99/31/207319931.db2.gz YXGOWAGLIOCSAL-UHFFFAOYSA-N -1 2 385.315 1.150 1 0 GDAFLM O=c1[nH]c(=O)n(CCCCC(F)(F)[P@](=O)([O-])O)cc1Br ZINC000084653447 208095497 /nfs/dbraw/zinc/09/54/97/208095497.db2.gz DOVOZRYOIGLEHD-UHFFFAOYSA-N -1 2 377.078 1.240 1 0 GDAFLM O=c1[nH]c(=O)n(CCCCC(F)(F)[P@@](=O)([O-])O)cc1Br ZINC000084653447 208095502 /nfs/dbraw/zinc/09/55/02/208095502.db2.gz DOVOZRYOIGLEHD-UHFFFAOYSA-N -1 2 377.078 1.240 1 0 GDAFLM CCC[C@H]([NH2+][C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)[P@@](=O)([O-])O ZINC000096938623 208332129 /nfs/dbraw/zinc/33/21/29/208332129.db2.gz RKNMYGVSICBNLT-HTVCTNPSSA-N -1 2 376.390 1.513 1 0 GDAFLM CCC[C@H]([NH2+][C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)[P@](=O)([O-])O ZINC000096938623 208332138 /nfs/dbraw/zinc/33/21/38/208332138.db2.gz RKNMYGVSICBNLT-HTVCTNPSSA-N -1 2 376.390 1.513 1 0 GDAFLM C[N@H+](CCSc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000013515855 210065050 /nfs/dbraw/zinc/06/50/50/210065050.db2.gz QWCNOXMFNSYEKF-UHFFFAOYSA-N -1 2 385.315 1.102 1 0 GDAFLM C[N@@H+](CCSc1ccccc1)CCC(O)(P(=O)([O-])O)P(=O)([O-])O ZINC000013515855 210065056 /nfs/dbraw/zinc/06/50/56/210065056.db2.gz QWCNOXMFNSYEKF-UHFFFAOYSA-N -1 2 385.315 1.102 1 0 GDAFLM C[NH+](CCSc1ccccc1)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000013515855 210065064 /nfs/dbraw/zinc/06/50/64/210065064.db2.gz QWCNOXMFNSYEKF-UHFFFAOYSA-N -1 2 385.315 1.102 1 0 GDAFLM C[NH+](CCSc1ccccc1)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000013515855 210065065 /nfs/dbraw/zinc/06/50/65/210065065.db2.gz QWCNOXMFNSYEKF-UHFFFAOYSA-N -1 2 385.315 1.102 1 0 GDAFLM Nc1nc2c(ncn2Cc2ccccc2CC(F)(F)[P@@](=O)([O-])O)c(=O)[nH]1 ZINC000002014086 209343585 /nfs/dbraw/zinc/34/35/85/209343585.db2.gz INZHBYAJWMYEDY-UHFFFAOYSA-N -1 2 385.267 1.063 1 0 GDAFLM Nc1nc2c(ncn2Cc2ccccc2CC(F)(F)[P@](=O)([O-])O)c(=O)[nH]1 ZINC000002014086 209343587 /nfs/dbraw/zinc/34/35/87/209343587.db2.gz INZHBYAJWMYEDY-UHFFFAOYSA-N -1 2 385.267 1.063 1 0 GDAFLM O=C1c2ccccc2-c2ccc(C[C@@H](NC[P@](=O)([O-])O)c3nn[nH]n3)cc21 ZINC000013805011 210091668 /nfs/dbraw/zinc/09/16/68/210091668.db2.gz ZGCLNQCOLIEETJ-OAHLLOKOSA-N -1 2 385.320 1.420 1 0 GDAFLM O=C1c2ccccc2-c2ccc(C[C@@H](NC[P@@](=O)([O-])O)c3nn[nH]n3)cc21 ZINC000013805011 210091671 /nfs/dbraw/zinc/09/16/71/210091671.db2.gz ZGCLNQCOLIEETJ-OAHLLOKOSA-N -1 2 385.320 1.420 1 0 GDAFLM O=C([O-])CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])O ZINC000001534881 212249549 /nfs/dbraw/zinc/24/95/49/212249549.db2.gz RCGSYJNOCWJPHN-INIZCTEOSA-N -1 2 392.348 1.190 1 0 GDAFLM O=C([O-])CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@@](=O)([O-])O ZINC000001534881 212249552 /nfs/dbraw/zinc/24/95/52/212249552.db2.gz RCGSYJNOCWJPHN-INIZCTEOSA-N -1 2 392.348 1.190 1 0 GDAFLM O=P([O-])(O)C(O)(CCCC[NH2+]CCCCc1ccccc1)[P@@](=O)([O-])O ZINC000058541264 222054940 /nfs/dbraw/zinc/05/49/40/222054940.db2.gz RVIKIQKQTLPRFE-UHFFFAOYSA-N -1 2 395.329 1.771 1 0 GDAFLM O=P([O-])(O)C(O)(CCCC[NH2+]CCCCc1ccccc1)[P@](=O)([O-])O ZINC000058541264 222054946 /nfs/dbraw/zinc/05/49/46/222054946.db2.gz RVIKIQKQTLPRFE-UHFFFAOYSA-N -1 2 395.329 1.771 1 0 GDAFLM O=C([O-])CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@](=O)([O-])O ZINC000013734538 221285694 /nfs/dbraw/zinc/28/56/94/221285694.db2.gz RCGSYJNOCWJPHN-MRXNPFEDSA-N -1 2 392.348 1.190 1 0 GDAFLM O=C([O-])CNC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)[NH2+]C[P@@](=O)([O-])O ZINC000013734538 221285697 /nfs/dbraw/zinc/28/56/97/221285697.db2.gz RCGSYJNOCWJPHN-MRXNPFEDSA-N -1 2 392.348 1.190 1 0 GDAFLM