smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000020356354 558357322 /nfs/dbraw/zinc/35/73/22/558357322.db2.gz DTUVEXMNUFGHBW-SAPNQHFASA-N 1 1 419.572 2.451 40 10 HECBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000072347278 558944151 /nfs/dbraw/zinc/94/41/51/558944151.db2.gz ZMGTZXYOUKQASA-OKILXGFUSA-N 1 1 400.479 2.068 40 10 HECBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000072347278 558944153 /nfs/dbraw/zinc/94/41/53/558944153.db2.gz ZMGTZXYOUKQASA-OKILXGFUSA-N 1 1 400.479 2.068 40 10 HECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)c4ccnn4C)CC3)CC2)cc1 ZINC000019289092 558862063 /nfs/dbraw/zinc/86/20/63/558862063.db2.gz KODSQOFIXLAKPL-UHFFFAOYSA-N 1 1 411.550 2.493 40 10 HECBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1 ZINC000072347280 558944160 /nfs/dbraw/zinc/94/41/60/558944160.db2.gz ZMGTZXYOUKQASA-ZIAGYGMSSA-N 1 1 400.479 2.068 40 10 HECBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1 ZINC000072347280 558944162 /nfs/dbraw/zinc/94/41/62/558944162.db2.gz ZMGTZXYOUKQASA-ZIAGYGMSSA-N 1 1 400.479 2.068 40 10 HECBMO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117873 132354408 /nfs/dbraw/zinc/35/44/08/132354408.db2.gz MNBDMIOHUFSCNK-SFHVURJKSA-N 1 1 423.561 2.401 40 10 HECBMO CN(C)c1ccc(C[N@H+]2CC[C@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)cc1 ZINC000306144004 568905390 /nfs/dbraw/zinc/90/53/90/568905390.db2.gz YTCHYLMTNYZYTK-QHCPKHFHSA-N 1 1 409.534 2.432 40 10 HECBMO CC1CCN(c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(N4CCOCC4)cc2)CC3)CC1 ZINC000012117864 132354378 /nfs/dbraw/zinc/35/43/78/132354378.db2.gz DMUMIYJFMFKEQL-UHFFFAOYSA-N 1 1 423.561 2.401 40 10 HECBMO COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C(/C)NN2CC[NH+](C)CC2)cc1 ZINC000017083188 560862383 /nfs/dbraw/zinc/86/23/83/560862383.db2.gz RUCBJJWWDNCPMM-FXBPSFAMSA-N 1 1 405.502 2.472 40 10 HECBMO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(N4CCOCC4)cc2)CC3)C1 ZINC000012117872 132354300 /nfs/dbraw/zinc/35/43/00/132354300.db2.gz MNBDMIOHUFSCNK-GOSISDBHSA-N 1 1 423.561 2.401 40 10 HECBMO O=C1NC(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000108228427 569353454 /nfs/dbraw/zinc/35/34/54/569353454.db2.gz LZRSVXPBVFKVHO-QBFSEMIESA-N 1 1 410.902 2.186 40 10 HECBMO CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN21 ZINC000253401194 291203484 /nfs/dbraw/zinc/20/34/84/291203484.db2.gz MPFKMGJTBDBNOB-IBGZPJMESA-N 1 1 415.559 2.362 40 10 biogenic,in-vitro HECBMO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000072347279 558944231 /nfs/dbraw/zinc/94/42/31/558944231.db2.gz ZMGTZXYOUKQASA-KBPBESRZSA-N 1 1 400.479 2.068 40 10 HECBMO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000072347279 558944233 /nfs/dbraw/zinc/94/42/33/558944233.db2.gz ZMGTZXYOUKQASA-KBPBESRZSA-N 1 1 400.479 2.068 40 10 HECBMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@H](Cn4ccnc4C)C3)CC2)cc1 ZINC000019658099 558950027 /nfs/dbraw/zinc/95/00/27/558950027.db2.gz YODOCWGYUUOWMV-FQEVSTJZSA-N 1 1 411.550 2.261 40 10 HECBMO CCN(CC)c1ccc([C@@H]2C(C(=O)N3CC[NH+](C)CC3)=C(C)Nc3ncnn32)cc1 ZINC000054672238 558868568 /nfs/dbraw/zinc/86/85/68/558868568.db2.gz YMOITWHWEKWGAG-HXUWFJFHSA-N 1 1 409.538 2.187 40 10 HECBMO COc1ccc(N2N=C(c3ccccc3)/C(=C(\C)NN3CC[NH+](C)CC3)C2=O)cc1 ZINC000017083187 560862394 /nfs/dbraw/zinc/86/23/94/560862394.db2.gz OOVTXHMWKJOTDF-FXBPSFAMSA-N 1 1 405.502 2.472 40 10 HECBMO C[NH+]1CCN(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1 ZINC000005376099 557649075 /nfs/dbraw/zinc/64/90/75/557649075.db2.gz SKCHKLGJQSPMAG-WIXUPIFPSA-N 1 1 416.572 2.113 40 10 HECBMO CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)NN2CC[NH+](C)CC2)C1=O ZINC000027530476 569366208 /nfs/dbraw/zinc/36/62/08/569366208.db2.gz MXWYDVLBTUMAIQ-KDOCSACZSA-N 1 1 416.572 2.113 40 10 HECBMO CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)NCCN1CCOCC1 ZINC000020503974 560093563 /nfs/dbraw/zinc/09/35/63/560093563.db2.gz JUTUWLWQIPWKTJ-OALUTQOASA-N 1 1 419.566 2.087 40 10 biogenic,in-vitro HECBMO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@H+](Cc1ccc(N3CCCCC3)cc1)C2 ZINC000072347204 558943924 /nfs/dbraw/zinc/94/39/24/558943924.db2.gz UBJSIFDSNDOUMW-UHFFFAOYSA-N 1 1 409.534 2.155 40 10 HECBMO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@@H+](Cc1ccc(N3CCCCC3)cc1)C2 ZINC000072347204 558943925 /nfs/dbraw/zinc/94/39/25/558943925.db2.gz UBJSIFDSNDOUMW-UHFFFAOYSA-N 1 1 409.534 2.155 40 10 HECBMO COc1ccc(N2CCN(C(=O)C[N@H+]3CCC[C@@H](Cn4ccnc4C)C3)CC2)cc1 ZINC000019658097 558950085 /nfs/dbraw/zinc/95/00/85/558950085.db2.gz YODOCWGYUUOWMV-HXUWFJFHSA-N 1 1 411.550 2.261 40 10 HECBMO COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000019797633 560875696 /nfs/dbraw/zinc/87/56/96/560875696.db2.gz HYJADUFZRIQZED-VKAVYKQESA-N 1 1 419.572 2.451 40 10 HECBMO O=c1[nH]c(-c2cccnc2)nc2c1CC[N@H+](Cc1ccc(N3CCOCC3)cc1)C2 ZINC000012666194 132365995 /nfs/dbraw/zinc/36/59/95/132365995.db2.gz JMMPQCWKPFHLCB-UHFFFAOYSA-N 1 1 403.486 2.227 40 10 HECBMO O=c1[nH]c(-c2cccnc2)nc2c1CC[N@@H+](Cc1ccc(N3CCOCC3)cc1)C2 ZINC000012666194 132365996 /nfs/dbraw/zinc/36/59/96/132365996.db2.gz JMMPQCWKPFHLCB-UHFFFAOYSA-N 1 1 403.486 2.227 40 10 HECBMO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)NN2CC[NH+](C)CC2)C1=O ZINC000005376112 557649245 /nfs/dbraw/zinc/64/92/45/557649245.db2.gz MXWYDVLBTUMAIQ-GXDIDPINSA-N 1 1 416.572 2.113 40 10 HECBMO CCN(CC)c1ccc([C@H]2C(C(=O)N3CC[NH+](C)CC3)=C(C)Nc3ncnn32)cc1 ZINC000054672239 558868688 /nfs/dbraw/zinc/86/86/88/558868688.db2.gz YMOITWHWEKWGAG-FQEVSTJZSA-N 1 1 409.538 2.187 40 10 HECBMO O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccccc3O)C2)C1 ZINC000604381887 568489221 /nfs/dbraw/zinc/48/92/21/568489221.db2.gz TUYHXUJZDQTRQT-HXUWFJFHSA-N 1 1 408.502 2.195 40 10 biogenic,in-vitro HECBMO CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000020121108 560880703 /nfs/dbraw/zinc/88/07/03/560880703.db2.gz PYUIQSQUPMGDLC-QFIPXVFZSA-N 1 1 405.550 2.319 40 10 HECBMO CCN1CCCc2cc(C[N@@H+]3CCc4c(nc(N5CCOCC5)[nH]c4=O)C3)ccc21 ZINC000072347206 558943928 /nfs/dbraw/zinc/94/39/28/558943928.db2.gz MPOGNFJHYJVYCL-UHFFFAOYSA-N 1 1 409.534 2.350 40 10 HECBMO CCN1CCCc2cc(C[N@H+]3CCc4c(nc(N5CCOCC5)[nH]c4=O)C3)ccc21 ZINC000072347206 558943929 /nfs/dbraw/zinc/94/39/29/558943929.db2.gz MPOGNFJHYJVYCL-UHFFFAOYSA-N 1 1 409.534 2.350 40 10 HECBMO CN(C)c1ccc([C@H](c2nnnn2CCc2ccccc2)N2CC[NH+](C)CC2)cc1 ZINC000020121109 560880768 /nfs/dbraw/zinc/88/07/68/560880768.db2.gz PYUIQSQUPMGDLC-JOCHJYFZSA-N 1 1 405.550 2.319 40 10 HECBMO COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CC[NH+](C)CC3)C2=O)c1 ZINC000020226845 568595229 /nfs/dbraw/zinc/59/52/29/568595229.db2.gz QFRZCVBDQZLRSH-VKAVYKQESA-N 1 1 419.572 2.451 40 10 HECBMO COc1cccc(C[N@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1O ZINC000019567226 558926484 /nfs/dbraw/zinc/92/64/84/558926484.db2.gz RMEDKOCTTMLYJS-UHFFFAOYSA-N 1 1 411.458 2.186 40 10 HECBMO Cc1cc(N2CCCC2)ccc1C[N@H+]1CCc2c(=O)[nH]c(N3CCOCC3)nc2C1 ZINC000072347205 558943792 /nfs/dbraw/zinc/94/37/92/558943792.db2.gz LTDFEIIIVSYBFX-UHFFFAOYSA-N 1 1 409.534 2.486 40 10 HECBMO CNc1cc(CN(C)Cc2ccc(N3CCOCC3)cc2)nc(C2CC[NH2+]CC2)n1 ZINC000019710115 558971831 /nfs/dbraw/zinc/97/18/31/558971831.db2.gz ZGIOIJRBVLNFQN-UHFFFAOYSA-N 1 1 410.566 2.454 40 10 HECBMO C/C(NN1CC[NH+](C)CC1)=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 ZINC000017092188 560866944 /nfs/dbraw/zinc/86/69/44/560866944.db2.gz NAJATBMMYSQSDK-SILNSSARSA-N 1 1 420.473 2.372 40 10 HECBMO CN(C)c1ccc(C[N@H+]2CC[C@@]3(C2)COCc2c(C(=O)NC4CCC4)[nH]nc23)cc1 ZINC000306144003 568905311 /nfs/dbraw/zinc/90/53/11/568905311.db2.gz YTCHYLMTNYZYTK-HSZRJFAPSA-N 1 1 409.534 2.432 40 10 HECBMO