smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc[n+](CC(P(=O)([O-])O)[P@@](=O)([O-])O)n1C ZINC000003101802 351311083 /nfs/dbraw/zinc/31/10/83/351311083.db2.gz LTJSUFSMUMFWOB-UHFFFAOYSA-O -1 2 285.153 -0.697 10 0 CBAELM Cc1cc[n+](CC(P(=O)([O-])O)[P@](=O)([O-])O)n1C ZINC000003101802 351311089 /nfs/dbraw/zinc/31/10/89/351311089.db2.gz LTJSUFSMUMFWOB-UHFFFAOYSA-O -1 2 285.153 -0.697 10 0 CBAELM NC(=O)CC[C@@H](NS(=O)(=O)C(F)(F)F)C(=O)[O-] ZINC000037462944 173225446 /nfs/dbraw/zinc/22/54/46/173225446.db2.gz SYHKQADLZSHQBV-GSVOUGTGSA-N -1 2 278.208 -0.856 10 0 CBAELM O=C([O-])C[C@@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000038025302 174009944 /nfs/dbraw/zinc/00/99/44/174009944.db2.gz AXSGRCDMCFPHNW-VIFPVBQESA-N -1 2 295.295 -0.195 10 0 CBAELM O=C([O-])c1nn(-c2ccccc2F)c(=O)[nH]c1=O ZINC000095884002 419476250 /nfs/dbraw/zinc/47/62/50/419476250.db2.gz NRWCZILIPHRZII-UHFFFAOYSA-N -1 2 251.173 -0.242 10 0 CBAELM Cc1cc(=O)n2c(-c3n[nH]c4nc(C)cc(=O)n34)n[n-]c2n1 ZINC000334162847 301067333 /nfs/dbraw/zinc/06/73/33/301067333.db2.gz SJEPXZFTTSNBAB-UHFFFAOYSA-N -1 2 298.266 -0.568 10 0 CBAELM CC[C@H](C)NC(=O)[C@H](C)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000104331247 185971019 /nfs/dbraw/zinc/97/10/19/185971019.db2.gz YNOLSUPFQRUDQI-YUMQZZPRSA-N -1 2 260.290 -0.239 10 0 CBAELM CCN(CCC(=O)[O-])C(=O)Cn1[nH]c(=O)ccc1=O ZINC000038022586 174003964 /nfs/dbraw/zinc/00/39/64/174003964.db2.gz WDFIFWZHOGFKTO-UHFFFAOYSA-N -1 2 269.257 -0.728 10 0 CBAELM O=C([O-])[C@@H]1Cc2c(cccc2[P@](=O)([O-])O)C[NH2+]1 ZINC000006093840 170175687 /nfs/dbraw/zinc/17/56/87/170175687.db2.gz VRDCPZSTZJNJOF-QMMMGPOBSA-N -1 2 257.182 -0.412 10 0 CBAELM O=C([O-])[C@@H]1Cc2c(cccc2[P@@](=O)([O-])O)C[NH2+]1 ZINC000006093840 170175689 /nfs/dbraw/zinc/17/56/89/170175689.db2.gz VRDCPZSTZJNJOF-QMMMGPOBSA-N -1 2 257.182 -0.412 10 0 CBAELM O=C([O-])Cn1cc(S(=O)(=O)Nc2ncccn2)cn1 ZINC000035651737 172328096 /nfs/dbraw/zinc/32/80/96/172328096.db2.gz DXYDCVRJZGECTK-UHFFFAOYSA-N -1 2 283.269 -0.442 10 0 CBAELM NC(=O)CC[C@H](NS(=O)(=O)C(F)(F)F)C(=O)[O-] ZINC000037462942 173225269 /nfs/dbraw/zinc/22/52/69/173225269.db2.gz SYHKQADLZSHQBV-VKHMYHEASA-N -1 2 278.208 -0.856 10 0 CBAELM O=c1ccn([C@H]2CC[C@@H](CO[P@](=O)([O-])O)O2)c(=O)[nH]1 ZINC000013546293 560219597 /nfs/dbraw/zinc/21/95/97/560219597.db2.gz YHPMDBWWRCBXNU-POYBYMJQSA-N -1 2 292.184 -0.677 10 0 in-vitro CBAELM O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)[nH]1 ZINC000013546293 560219599 /nfs/dbraw/zinc/21/95/99/560219599.db2.gz YHPMDBWWRCBXNU-POYBYMJQSA-N -1 2 292.184 -0.677 10 0 in-vitro CBAELM O=C([O-])C(F)(F)CNS(=O)(=O)C[C@H]1CCCO1 ZINC000310136464 656143101 /nfs/dbraw/zinc/14/31/01/656143101.db2.gz MCYJJRVPXZQRHQ-ZCFIWIBFSA-N -1 2 273.257 -0.195 10 0 CBAELM [NH2+]=c1ccn(CC(P(=O)([O-])O)[P@](=O)([O-])O)cc1 ZINC000003101800 351311029 /nfs/dbraw/zinc/31/10/29/351311029.db2.gz ARSCCGLWUJMFBN-UHFFFAOYSA-N -1 2 282.129 -0.351 10 0 CBAELM [NH2+]=c1ccn(CC(P(=O)([O-])O)[P@@](=O)([O-])O)cc1 ZINC000003101800 351311052 /nfs/dbraw/zinc/31/10/52/351311052.db2.gz ARSCCGLWUJMFBN-UHFFFAOYSA-N -1 2 282.129 -0.351 10 0 CBAELM [NH3+][C@]1(C(=O)[O-])CCc2cc([P@@](=O)([O-])O)ccc21 ZINC000002379522 372753574 /nfs/dbraw/zinc/75/35/74/372753574.db2.gz ZNQZXIHSJUDIKL-SNVBAGLBSA-N -1 2 257.182 -0.326 10 0 in-vitro CBAELM [NH3+][C@]1(C(=O)[O-])CCc2cc([P@](=O)([O-])O)ccc21 ZINC000002379522 372753577 /nfs/dbraw/zinc/75/35/77/372753577.db2.gz ZNQZXIHSJUDIKL-SNVBAGLBSA-N -1 2 257.182 -0.326 10 0 in-vitro CBAELM O=C([O-])Cn1cc(S(=O)(=O)Nc2cn[nH]c2)cn1 ZINC000035764136 172404500 /nfs/dbraw/zinc/40/45/00/172404500.db2.gz FKSCTFCDPYVGPT-UHFFFAOYSA-N -1 2 271.258 -0.508 10 0 CBAELM O=C([O-])CS(=O)(=O)Nc1ccc(Cl)nn1 ZINC000160030161 351968007 /nfs/dbraw/zinc/96/80/07/351968007.db2.gz BXJAIIGGUQSRQC-UHFFFAOYSA-N -1 2 251.651 -0.044 10 0 CBAELM O=C([O-])Cn1cc(S(=O)(=O)Nc2nncs2)cn1 ZINC000035651749 172328358 /nfs/dbraw/zinc/32/83/58/172328358.db2.gz RWVHWNBSDLHKOT-UHFFFAOYSA-N -1 2 289.298 -0.380 10 0 CBAELM O=C([O-])Cn1cc(NC(=O)c2cc(=O)[nH]c(O)c2)cn1 ZINC000038029773 174021211 /nfs/dbraw/zinc/02/12/11/174021211.db2.gz UANABMGNITVAGI-UHFFFAOYSA-N -1 2 278.224 -0.386 10 0 CBAELM O=C([O-])Cn1cc(NS(=O)(=O)C(F)F)cn1 ZINC000038030514 174022533 /nfs/dbraw/zinc/02/25/33/174022533.db2.gz COLJCJYKGZZMBR-UHFFFAOYSA-N -1 2 255.202 -0.068 10 0 CBAELM O=C([O-])C(F)(F)CNS(=O)(=O)C[C@@H]1CCCO1 ZINC000310136463 656143088 /nfs/dbraw/zinc/14/30/88/656143088.db2.gz MCYJJRVPXZQRHQ-LURJTMIESA-N -1 2 273.257 -0.195 10 0 CBAELM CN(CCCC(=O)[O-])C(=O)Cn1[nH]c(=O)ccc1=O ZINC000037455949 173220898 /nfs/dbraw/zinc/22/08/98/173220898.db2.gz SCKCJJWEMGADGN-UHFFFAOYSA-N -1 2 269.257 -0.728 10 0 CBAELM CC[C@H](C)NC(=O)[C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000104331242 185971796 /nfs/dbraw/zinc/97/17/96/185971796.db2.gz YNOLSUPFQRUDQI-JGVFFNPUSA-N -1 2 260.290 -0.239 10 0 CBAELM O=C([O-])C[C@H]1CCCCN1C(=O)Cn1[nH]c(=O)ccc1=O ZINC000038025301 174009789 /nfs/dbraw/zinc/00/97/89/174009789.db2.gz AXSGRCDMCFPHNW-SECBINFHSA-N -1 2 295.295 -0.195 10 0 CBAELM CCN(CC)C(=O)[C@@H](C)[NH+](CC(=O)[O-])CC(=O)[O-] ZINC000104345221 185976671 /nfs/dbraw/zinc/97/66/71/185976671.db2.gz XKSKFGSIRKFGCB-MRVPVSSYSA-N -1 2 260.290 -0.286 10 0 CBAELM [NH3+]CCCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O ZINC000005828562 170144443 /nfs/dbraw/zinc/14/44/43/170144443.db2.gz DXGBLRMRXHGUFX-UHFFFAOYSA-N -1 2 263.123 -0.883 10 0 CBAELM [NH3+]CCCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O ZINC000005828562 170144444 /nfs/dbraw/zinc/14/44/44/170144444.db2.gz DXGBLRMRXHGUFX-UHFFFAOYSA-N -1 2 263.123 -0.883 10 0 CBAELM [NH3+][C@@H](Cc1ccc(O)cc1[P@@](=O)([O-])O)C(=O)[O-] ZINC000078682334 177371696 /nfs/dbraw/zinc/37/16/96/177371696.db2.gz MUYJKCHJGVIUAR-ZETCQYMHSA-N -1 2 261.170 -0.850 10 0 CBAELM [NH3+][C@@H](Cc1ccc(O)cc1[P@](=O)([O-])O)C(=O)[O-] ZINC000078682334 177371697 /nfs/dbraw/zinc/37/16/97/177371697.db2.gz MUYJKCHJGVIUAR-ZETCQYMHSA-N -1 2 261.170 -0.850 10 0 CBAELM