smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000436996909 1071941591 /nfs/dbraw/zinc/94/15/91/1071941591.db2.gz HLWODDDZLVRUQR-GFCCVEGCSA-N 0 2 426.451 -0.639 20 5 IBBDLN O=C(CN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000436996912 1071941687 /nfs/dbraw/zinc/94/16/87/1071941687.db2.gz HLWODDDZLVRUQR-LBPRGKRZSA-N 0 2 426.451 -0.639 20 5 IBBDLN O=c1[nH]nc(CNc2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])[nH]1 ZINC000446854568 1072751417 /nfs/dbraw/zinc/75/14/17/1072751417.db2.gz AEZJQLDGKHLMQX-UHFFFAOYSA-N 0 2 427.443 -0.359 20 5 IBBDLN O=C(CN1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000512728832 1071562405 /nfs/dbraw/zinc/56/24/05/1071562405.db2.gz NWELYLWOMHVRDS-GFCCVEGCSA-N 0 2 426.451 -0.639 20 5 IBBDLN O=C(CN1CCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000512728833 1071562366 /nfs/dbraw/zinc/56/23/66/1071562366.db2.gz NWELYLWOMHVRDS-LBPRGKRZSA-N 0 2 426.451 -0.639 20 5 IBBDLN C[C@H](C(=O)N1CCOCC1)N1CCN(c2cccc([N+](=O)[O-])c2S(N)(=O)=O)CC1 ZINC000533101577 1072923076 /nfs/dbraw/zinc/92/30/76/1072923076.db2.gz GPDZCYONINTLBX-CYBMUJFWSA-N 0 2 427.483 -0.389 20 5 IBBDLN C[C@@H](C(=O)N1CCOCC1)N1CCN(c2cccc([N+](=O)[O-])c2S(N)(=O)=O)CC1 ZINC000533101578 1072923061 /nfs/dbraw/zinc/92/30/61/1072923061.db2.gz GPDZCYONINTLBX-ZDUSSCGKSA-N 0 2 427.483 -0.389 20 5 IBBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000730516945 1073389678 /nfs/dbraw/zinc/38/96/78/1073389678.db2.gz QGJJFEKPYWJHMW-UHFFFAOYSA-N 0 2 447.433 -0.488 20 5 IBBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000730517080 1073389716 /nfs/dbraw/zinc/38/97/16/1073389716.db2.gz RGXUTAGFEORCHI-UHFFFAOYSA-N 0 2 447.433 -0.488 20 5 IBBDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000730657160 1073391891 /nfs/dbraw/zinc/39/18/91/1073391891.db2.gz NPJXSBDXDWKIQB-UHFFFAOYSA-N 0 2 441.404 -0.129 20 5 IBBDLN N=C1NC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)S1 ZINC000742474563 1073542855 /nfs/dbraw/zinc/54/28/55/1073542855.db2.gz UBKKHTZLNWGOLN-GFCCVEGCSA-N 0 2 427.464 -0.016 20 5 IBBDLN N=C1NC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)S1 ZINC000742474564 1073542818 /nfs/dbraw/zinc/54/28/18/1073542818.db2.gz UBKKHTZLNWGOLN-LBPRGKRZSA-N 0 2 427.464 -0.016 20 5 IBBDLN N=C1NC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)S1 ZINC000745414063 1073576127 /nfs/dbraw/zinc/57/61/27/1073576127.db2.gz XIRSQEXXAMWOBN-GFCCVEGCSA-N 0 2 427.464 -0.016 20 5 IBBDLN N=C1NC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)S1 ZINC000745414064 1073576064 /nfs/dbraw/zinc/57/60/64/1073576064.db2.gz XIRSQEXXAMWOBN-LBPRGKRZSA-N 0 2 427.464 -0.016 20 5 IBBDLN N=C1NC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)S1 ZINC000745414066 1073576094 /nfs/dbraw/zinc/57/60/94/1073576094.db2.gz XMGVITXAHKURKK-LLVKDONJSA-N 0 2 427.464 -0.016 20 5 IBBDLN N=C1NC(=O)[C@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)S1 ZINC000745414067 1073576028 /nfs/dbraw/zinc/57/60/28/1073576028.db2.gz XMGVITXAHKURKK-NSHDSACASA-N 0 2 427.464 -0.016 20 5 IBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000753803059 1072895161 /nfs/dbraw/zinc/89/51/61/1072895161.db2.gz ZXPMYGBLACSSGE-GFCCVEGCSA-N 0 2 433.464 -0.425 20 5 IBBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000753803064 1072895273 /nfs/dbraw/zinc/89/52/73/1072895273.db2.gz ZXPMYGBLACSSGE-LBPRGKRZSA-N 0 2 433.464 -0.425 20 5 IBBDLN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000791330396 1073808903 /nfs/dbraw/zinc/80/89/03/1073808903.db2.gz KMGGTFNGDBANNH-GFCCVEGCSA-N 0 2 433.464 -0.425 20 5 IBBDLN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000791330397 1073808996 /nfs/dbraw/zinc/80/89/96/1073808996.db2.gz KMGGTFNGDBANNH-LBPRGKRZSA-N 0 2 433.464 -0.425 20 5 IBBDLN CCOC(=O)c1c[nH]c(=O)c([N+](=O)[O-])c1O[C@@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001226309271 1073444457 /nfs/dbraw/zinc/44/44/57/1073444457.db2.gz DIPGUPOLBOOUPW-JTQLQIEISA-N 0 2 435.411 -0.161 20 5 IBBDLN CCOC(=O)c1c[nH]c(=O)c([N+](=O)[O-])c1O[C@H](C[NH+]1CCOCC1)CS(=O)(=O)[O-] ZINC001226309272 1073444380 /nfs/dbraw/zinc/44/43/80/1073444380.db2.gz DIPGUPOLBOOUPW-SNVBAGLBSA-N 0 2 435.411 -0.161 20 5 IBBDLN