smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]ccn1CCNC(=O)CC[C@@H]1NC(=O)N(CCc2ccccc2)C1=O ZINC000218207102 570327930 /nfs/dbraw/zinc/32/79/30/570327930.db2.gz JIGYEZBGLHUOIF-KRWDZBQOSA-N 1 1 383.452 1.251 50 70 GDIAMO CCc1cnc(C)nc1N1CCn2nc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)cc2C1 ZINC000216714510 136203190 /nfs/dbraw/zinc/20/31/90/136203190.db2.gz BRAHRTUUCXCMJY-MRXNPFEDSA-N 1 1 383.500 1.261 50 70 GDIAMO CCc1cnc(C)nc1N1CCn2nc(C[N@H+]3CCC[C@@H](C(N)=O)C3)cc2C1 ZINC000216714510 136203191 /nfs/dbraw/zinc/20/31/91/136203191.db2.gz BRAHRTUUCXCMJY-MRXNPFEDSA-N 1 1 383.500 1.261 50 70 GDIAMO Cn1c(C[NH+]2CCN(c3ccccc3)CC2)cc(=O)c(O)c1CN1CCOCC1 ZINC000218527638 136203707 /nfs/dbraw/zinc/20/37/07/136203707.db2.gz WONLBADSHITMFR-UHFFFAOYSA-N 1 1 398.507 1.245 50 70 GDIAMO CC(=O)N[C@@H]1CCC[N@@H+](Cc2ccccc2OCCCN2CCOCC2)C1 ZINC000217489592 570316919 /nfs/dbraw/zinc/31/69/19/570316919.db2.gz QNAHKJKSBDLXFZ-HXUWFJFHSA-N 1 1 375.513 1.888 50 70 GDIAMO O=C(c1cc(-n2cnnn2)ccc1O)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000217395080 570315353 /nfs/dbraw/zinc/31/53/53/570315353.db2.gz UHZMVHGCBBGZSW-UHFFFAOYSA-N 1 1 379.424 1.111 50 70 GDIAMO Cn1nnc(-c2ccc(OCC(=O)N3CC[NH+](Cc4ccccc4)CC3)cc2)n1 ZINC000218230035 570328421 /nfs/dbraw/zinc/32/84/21/570328421.db2.gz OSURJMVGOMOYHI-UHFFFAOYSA-N 1 1 392.463 1.600 50 70 GDIAMO CN1C(=O)N(C)C2(CCN(C(=O)C[N@H+]3CC[C@@H](c4ccccc4)C3)CC2)C1=O ZINC000217940896 570322697 /nfs/dbraw/zinc/32/26/97/570322697.db2.gz KCFDPVYHGUCKIS-QGZVFWFLSA-N 1 1 384.480 1.361 50 70 GDIAMO C[NH+](C)[C@@H](C(=O)NCc1nnnn1-c1ccccc1)c1ccc2c(c1)OCO2 ZINC000218599812 570337390 /nfs/dbraw/zinc/33/73/90/570337390.db2.gz HWWZFEHVJVPRSJ-GOSISDBHSA-N 1 1 380.408 1.310 50 70 GDIAMO COc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCn3cc[nH+]c3C)C2=O)cc1 ZINC000218603298 570337917 /nfs/dbraw/zinc/33/79/17/570337917.db2.gz HOTIXZMWSHBNOR-INIZCTEOSA-N 1 1 385.424 1.222 50 70 GDIAMO CN1C(=O)N(C)C2(CCN(C(=O)C[N@H+]3CC[C@H](c4ccccc4)C3)CC2)C1=O ZINC000217940983 570322670 /nfs/dbraw/zinc/32/26/70/570322670.db2.gz KCFDPVYHGUCKIS-KRWDZBQOSA-N 1 1 384.480 1.361 50 70 GDIAMO C[NH+](C)[C@H](C(=O)NCc1nnnn1-c1ccccc1)c1ccc2c(c1)OCO2 ZINC000218599887 570337461 /nfs/dbraw/zinc/33/74/61/570337461.db2.gz HWWZFEHVJVPRSJ-SFHVURJKSA-N 1 1 380.408 1.310 50 70 GDIAMO CC(=O)N[C@H]1CCC[N@@H+](Cc2ccccc2OCCCN2CCOCC2)C1 ZINC000217489681 570317096 /nfs/dbraw/zinc/31/70/96/570317096.db2.gz QNAHKJKSBDLXFZ-FQEVSTJZSA-N 1 1 375.513 1.888 50 70 GDIAMO CC[N@H+]1CCC[C@H]1CNC(=O)Cn1ccc2c1cccc2NS(C)(=O)=O ZINC000218349183 570332159 /nfs/dbraw/zinc/33/21/59/570332159.db2.gz WJXJFZOAKWUNDO-AWEZNQCLSA-N 1 1 378.498 1.613 50 70 GDIAMO O=c1cc(C[NH+]2CCCCC2)oc(CN2CCN(c3cnccn3)CC2)c1O ZINC000218544378 136203662 /nfs/dbraw/zinc/20/36/62/136203662.db2.gz JFHIVLJYUFTIGP-UHFFFAOYSA-N 1 1 385.468 1.444 50 70 GDIAMO CCN(C)c1cc[nH+]c(N2CCC[C@@H](c3nnc(Cn4ccnc4)n3C)C2)n1 ZINC000217177998 570313492 /nfs/dbraw/zinc/31/34/92/570313492.db2.gz FTANBJPZWRDCCJ-OAHLLOKOSA-N 1 1 381.488 1.690 50 70 GDIAMO Cn1c(CO)nnc1[C@@H]1CCCN(C(=O)C2([NH+]3CCOCC3)CCCCC2)C1 ZINC000217488429 211749833 /nfs/dbraw/zinc/74/98/33/211749833.db2.gz SFPRKJCOESMRNC-MRXNPFEDSA-N 1 1 391.516 1.049 50 70 GDIAMO C[NH+]1CCN(Cc2oc(CN3CCN(c4ccccc4)CC3)cc(=O)c2O)CC1 ZINC000218352068 136203749 /nfs/dbraw/zinc/20/37/49/136203749.db2.gz HOUPSKAMOMSYCJ-UHFFFAOYSA-N 1 1 398.507 1.415 50 70 GDIAMO Cn1c(CO)nnc1[C@H]1CCCN(C(=O)C2([NH+]3CCOCC3)CCCCC2)C1 ZINC000217488503 570317014 /nfs/dbraw/zinc/31/70/14/570317014.db2.gz SFPRKJCOESMRNC-INIZCTEOSA-N 1 1 391.516 1.049 50 70 GDIAMO Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)n2)n1 ZINC000217777710 212112374 /nfs/dbraw/zinc/11/23/74/212112374.db2.gz GOISJCOEMNUZKO-ZWKOTPCHSA-N 1 1 398.511 1.427 50 70 biogenic GDIAMO C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217664950 570320137 /nfs/dbraw/zinc/32/01/37/570320137.db2.gz GXZQTLMFLZDBEF-LBPRGKRZSA-N 1 1 378.860 1.860 50 70 GDIAMO C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217664950 570320139 /nfs/dbraw/zinc/32/01/39/570320139.db2.gz GXZQTLMFLZDBEF-LBPRGKRZSA-N 1 1 378.860 1.860 50 70 GDIAMO C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217664865 570320082 /nfs/dbraw/zinc/32/00/82/570320082.db2.gz GXZQTLMFLZDBEF-GFCCVEGCSA-N 1 1 378.860 1.860 50 70 GDIAMO C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1cc(Cl)ccc1OCC(N)=O)C2 ZINC000217664865 570320080 /nfs/dbraw/zinc/32/00/80/570320080.db2.gz GXZQTLMFLZDBEF-GFCCVEGCSA-N 1 1 378.860 1.860 50 70 GDIAMO O=C(Cn1cnc2ccsc2c1=O)N1CC[NH+](CCc2ccncc2)CC1 ZINC000218216553 570327978 /nfs/dbraw/zinc/32/79/78/570327978.db2.gz HBRHGDVSAVFVFE-UHFFFAOYSA-N 1 1 383.477 1.240 50 70 GDIAMO COc1ccc(CN2C(=O)N[C@@H](CCC(=O)NCCn3cc[nH+]c3C)C2=O)cc1 ZINC000218267370 570329510 /nfs/dbraw/zinc/32/95/10/570329510.db2.gz YYRVJOXHGWUCKN-KRWDZBQOSA-N 1 1 399.451 1.217 50 70 GDIAMO CC[N@H+]1CCC[C@@H]1CNC(=O)Cn1ccc2c1cccc2NS(C)(=O)=O ZINC000218349103 570332073 /nfs/dbraw/zinc/33/20/73/570332073.db2.gz WJXJFZOAKWUNDO-CQSZACIVSA-N 1 1 378.498 1.613 50 70 GDIAMO