smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(CC[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c([N+](=O)[O-])cc1OC ZINC000015362726 1071511398 /nfs/dbraw/zinc/51/13/98/1071511398.db2.gz BQIWUQJCUKGQDK-UHFFFAOYSA-N -1 1 428.423 -0.470 20 5 IBBDMM O=C(NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000032717741 1072728547 /nfs/dbraw/zinc/72/85/47/1072728547.db2.gz GDORGSOBOZWEHA-UHFFFAOYSA-N -1 1 436.450 -0.440 20 5 IBBDMM O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)c1 ZINC000439287120 1072517462 /nfs/dbraw/zinc/51/74/62/1072517462.db2.gz UTLKXLDNIMCLAJ-GFCCVEGCSA-N -1 1 430.409 -0.397 20 5 IBBDMM O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC(NS(=O)(=O)[N-]CC(F)(F)F)CC2)c1 ZINC000439287121 1072518130 /nfs/dbraw/zinc/51/81/30/1072518130.db2.gz UTLKXLDNIMCLAJ-LBPRGKRZSA-N -1 1 430.409 -0.397 20 5 IBBDMM 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439.406 -0.049 20 5 IBBDMM COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000473297786 1071532425 /nfs/dbraw/zinc/53/24/25/1071532425.db2.gz YBTIWTBTJFKQEL-UHFFFAOYSA-N -1 1 439.406 -0.049 20 5 IBBDMM C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)CC2)C[C@H](C)O1 ZINC000507020471 1072179406 /nfs/dbraw/zinc/17/94/06/1072179406.db2.gz BYQQUUKRAPRYIB-RYUDHWBXSA-N -1 1 429.455 -0.193 20 5 IBBDMM C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)CC2)C[C@H](C)O1 ZINC000507020472 1072179487 /nfs/dbraw/zinc/17/94/87/1072179487.db2.gz BYQQUUKRAPRYIB-TXEJJXNPSA-N -1 1 429.455 -0.193 20 5 IBBDMM C[C@@H]1CN(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)CC2)C[C@@H](C)O1 ZINC000507020473 1072179497 /nfs/dbraw/zinc/17/94/97/1072179497.db2.gz BYQQUUKRAPRYIB-VXGBXAGGSA-N -1 1 429.455 -0.193 20 5 IBBDMM O=C(CNC(=O)c1ncccc1[O-])N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000509939547 1071644411 /nfs/dbraw/zinc/64/44/11/1071644411.db2.gz 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20 5 IBBDMM O=C(CCn1cc[n-]c(=O)c1=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000726865017 1072840330 /nfs/dbraw/zinc/84/03/30/1072840330.db2.gz OHVTYSIWFSLVEW-UHFFFAOYSA-N -1 1 437.434 -0.632 20 5 IBBDMM CS(=O)(=O)c1ccc(NCCNC(=O)CCn2cc[n-]c(=O)c2=O)c([N+](=O)[O-])c1 ZINC000727848426 1073379716 /nfs/dbraw/zinc/37/97/16/1073379716.db2.gz MMXVFWNDYKISOO-UHFFFAOYSA-N -1 1 425.423 -0.533 20 5 IBBDMM CC(=O)N1CCN(c2ccc(C(=O)N3CCO[C@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])CC1 ZINC000731855109 1073413054 /nfs/dbraw/zinc/41/30/54/1073413054.db2.gz RISZGBRGJUJZJC-INIZCTEOSA-N -1 1 430.425 -0.010 20 5 IBBDMM CC(=O)N1CCN(c2ccc(C(=O)N3CCO[C@@H](c4nn[n-]n4)C3)cc2[N+](=O)[O-])CC1 ZINC000731855111 1073413139 /nfs/dbraw/zinc/41/31/39/1073413139.db2.gz RISZGBRGJUJZJC-MRXNPFEDSA-N -1 1 430.425 -0.010 20 5 IBBDMM O=C([C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000732959451 1073440142 /nfs/dbraw/zinc/44/01/42/1073440142.db2.gz BBYPKUMGXUZDLF-KBPBESRZSA-N -1 1 437.438 -0.139 20 5 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