smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(CN2CCOCC2)oc(C[NH+]2CCN(c3ccccc3)CC2)c1O ZINC000218376618 136203725 /nfs/dbraw/zinc/20/37/25/136203725.db2.gz MFJVMVCDJSJOFV-UHFFFAOYSA-N 1 2 385.464 1.500 50 70 GDIALO COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000216785935 570418574 /nfs/dbraw/zinc/41/85/74/570418574.db2.gz WASCAJKSAIQRMY-UHFFFAOYSA-N 1 2 381.498 1.257 50 70 GDIALO CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000218601110 570337370 /nfs/dbraw/zinc/33/73/70/570337370.db2.gz MJGYQPZDBGYDPL-QAPCUYQASA-N 1 2 375.494 1.483 50 70 GDIALO COc1cccc(CN2CCN(c3cc(C4CC(O)C4)[nH+]c(C)n3)CC2=O)c1 ZINC000218025853 136203548 /nfs/dbraw/zinc/20/35/48/136203548.db2.gz UTRMMVYJFUBHPP-UHFFFAOYSA-N 1 2 382.464 1.881 50 70 GDIALO O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)oc(CN2CCOCC2)c1O ZINC000218290934 136203650 /nfs/dbraw/zinc/20/36/50/136203650.db2.gz VMTPBADPVYQWBL-UHFFFAOYSA-N 1 2 385.464 1.500 50 70 GDIALO O=C(C[C@@H]1NC(=O)N(c2cccc3ccccc32)C1=O)NCC[NH+]1CCOCC1 ZINC000218563128 570336595 /nfs/dbraw/zinc/33/65/95/570336595.db2.gz CGILFCPKGYOFCZ-KRWDZBQOSA-N 1 2 396.447 1.103 50 70 GDIALO O=C(c1cccs1)N1CCC([N@@H+]2CCn3nc([C@@H](O)CO)cc3C2)CC1 ZINC000217905707 570322474 /nfs/dbraw/zinc/32/24/74/570322474.db2.gz SZOMDHDHQIBUJW-INIZCTEOSA-N 1 2 376.482 1.091 50 70 GDIALO O=C(c1cccs1)N1CCC([N@H+]2CCn3nc([C@@H](O)CO)cc3C2)CC1 ZINC000217905707 570322476 /nfs/dbraw/zinc/32/24/76/570322476.db2.gz SZOMDHDHQIBUJW-INIZCTEOSA-N 1 2 376.482 1.091 50 70 GDIALO Cn1nccc1[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccc3c(c1)OCO3)C2 ZINC000218285770 570329902 /nfs/dbraw/zinc/32/99/02/570329902.db2.gz JDCTUOXCKZANSU-FQEVSTJZSA-N 1 2 381.436 1.833 50 70 GDIALO Cn1nccc1[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccc3c(c1)OCO3)C2 ZINC000218285770 570329903 /nfs/dbraw/zinc/32/99/03/570329903.db2.gz JDCTUOXCKZANSU-FQEVSTJZSA-N 1 2 381.436 1.833 50 70 GDIALO Cc1[nH]c2ccc(CNC(=O)CNS(=O)(=O)c3ccc(F)cc3C)cc2[nH+]1 ZINC000218495058 570335620 /nfs/dbraw/zinc/33/56/20/570335620.db2.gz YBFLGQAGKVNOQP-UHFFFAOYSA-N 1 2 390.440 1.914 50 70 GDIALO Cc1[nH]c2cc(CNC(=O)CNS(=O)(=O)c3ccc(F)cc3C)ccc2[nH+]1 ZINC000218495058 570335622 /nfs/dbraw/zinc/33/56/22/570335622.db2.gz YBFLGQAGKVNOQP-UHFFFAOYSA-N 1 2 390.440 1.914 50 70 GDIALO CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000218601034 570337409 /nfs/dbraw/zinc/33/74/09/570337409.db2.gz MJGYQPZDBGYDPL-CRAIPNDOSA-N 1 2 375.494 1.483 50 70 GDIALO Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)n1 ZINC000218125236 570325716 /nfs/dbraw/zinc/32/57/16/570325716.db2.gz RWOMETWJLBVGQO-IBGZPJMESA-N 1 2 383.496 1.565 50 70 GDIALO Cn1c(CO)nnc1[C@H]1C[C@H](NC(=O)c2cnc(C[NH+]3CCCC3)s2)C1 ZINC000218261971 570329258 /nfs/dbraw/zinc/32/92/58/570329258.db2.gz MAOHKMBWLLSSNA-TXEJJXNPSA-N 1 2 376.486 1.036 50 70 GDIALO C[N@H+](CC(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1)Cc1ccncc1 ZINC000218608374 570337939 /nfs/dbraw/zinc/33/79/39/570337939.db2.gz WSQPSGCBKRTOAR-IAGOWNOFSA-N 1 2 376.482 1.460 50 70 GDIALO C[N@@H+](CC(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1)Cc1ccncc1 ZINC000218608374 570337940 /nfs/dbraw/zinc/33/79/40/570337940.db2.gz WSQPSGCBKRTOAR-IAGOWNOFSA-N 1 2 376.482 1.460 50 70 GDIALO C[C@H]1CN(C(=O)c2c[nH]c3cc(N4CCOCC4)c(F)cc3c2=O)CC[N@@H+]1C ZINC000216955894 570310212 /nfs/dbraw/zinc/31/02/12/570310212.db2.gz QORUDNVZPULNHG-ZDUSSCGKSA-N 1 2 388.443 1.280 50 70 GDIALO C[C@H]1CN(C(=O)c2c[nH]c3cc(N4CCOCC4)c(F)cc3c2=O)CC[N@H+]1C ZINC000216955894 570310215 /nfs/dbraw/zinc/31/02/15/570310215.db2.gz QORUDNVZPULNHG-ZDUSSCGKSA-N 1 2 388.443 1.280 50 70 GDIALO CC1(C)S[C@@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000218600893 570337452 /nfs/dbraw/zinc/33/74/52/570337452.db2.gz MJGYQPZDBGYDPL-MAUKXSAKSA-N 1 2 375.494 1.483 50 70 GDIALO O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCn1cc[nH+]c1 ZINC000218558970 570336552 /nfs/dbraw/zinc/33/65/52/570336552.db2.gz DHHHIYPKCRGBJT-AWEZNQCLSA-N 1 2 375.816 1.163 50 70 GDIALO O=C(Cn1cnc2ccsc2c1=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000218311599 570330646 /nfs/dbraw/zinc/33/06/46/570330646.db2.gz MBRCVKSDHFSHNQ-UHFFFAOYSA-N 1 2 383.477 1.240 50 70 GDIALO O=C(c1cccs1)N1CCC([N@@H+]2CCn3nc([C@H](O)CO)cc3C2)CC1 ZINC000217905787 570322463 /nfs/dbraw/zinc/32/24/63/570322463.db2.gz SZOMDHDHQIBUJW-MRXNPFEDSA-N 1 2 376.482 1.091 50 70 GDIALO O=C(c1cccs1)N1CCC([N@H+]2CCn3nc([C@H](O)CO)cc3C2)CC1 ZINC000217905787 570322465 /nfs/dbraw/zinc/32/24/65/570322465.db2.gz SZOMDHDHQIBUJW-MRXNPFEDSA-N 1 2 376.482 1.091 50 70 GDIALO CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000218600970 570337494 /nfs/dbraw/zinc/33/74/94/570337494.db2.gz MJGYQPZDBGYDPL-YJBOKZPZSA-N 1 2 375.494 1.483 50 70 GDIALO Cn1nccc1[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1ccc3c(c1)OCO3)C2 ZINC000218285817 570329889 /nfs/dbraw/zinc/32/98/89/570329889.db2.gz JDCTUOXCKZANSU-HXUWFJFHSA-N 1 2 381.436 1.833 50 70 GDIALO Cn1nccc1[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ccc3c(c1)OCO3)C2 ZINC000218285817 570329890 /nfs/dbraw/zinc/32/98/90/570329890.db2.gz JDCTUOXCKZANSU-HXUWFJFHSA-N 1 2 381.436 1.833 50 70 GDIALO CCc1nc(N2CCn3nc(C[N@@H+]4CC[C@@H](NC(C)=O)C4)cc3C2)ncc1C ZINC000216846397 136203108 /nfs/dbraw/zinc/20/31/08/136203108.db2.gz WMIZPFPQEZYWAI-MRXNPFEDSA-N 1 2 383.500 1.275 50 70 GDIALO CCc1nc(N2CCn3nc(C[N@H+]4CC[C@@H](NC(C)=O)C4)cc3C2)ncc1C ZINC000216846397 136203109 /nfs/dbraw/zinc/20/31/09/136203109.db2.gz WMIZPFPQEZYWAI-MRXNPFEDSA-N 1 2 383.500 1.275 50 70 GDIALO Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)NCC[NH+]2CCOCC2)n1 ZINC000218125303 570325565 /nfs/dbraw/zinc/32/55/65/570325565.db2.gz RWOMETWJLBVGQO-LJQANCHMSA-N 1 2 383.496 1.565 50 70 GDIALO COc1cccc(OCC[NH+]2CCN(C(=O)c3cnc4c(c3)ncn4C)CC2)c1 ZINC000160869486 570437634 /nfs/dbraw/zinc/43/76/34/570437634.db2.gz CHDXWQYKRIMHGE-UHFFFAOYSA-N 1 2 395.463 1.814 50 70 GDIALO C[C@@H]1CN(C(=O)c2c[nH]c3cc(N4CCOCC4)c(F)cc3c2=O)CC[N@@H+]1C ZINC000216955875 570310313 /nfs/dbraw/zinc/31/03/13/570310313.db2.gz QORUDNVZPULNHG-CYBMUJFWSA-N 1 2 388.443 1.280 50 70 GDIALO C[C@@H]1CN(C(=O)c2c[nH]c3cc(N4CCOCC4)c(F)cc3c2=O)CC[N@H+]1C ZINC000216955875 570310315 /nfs/dbraw/zinc/31/03/15/570310315.db2.gz QORUDNVZPULNHG-CYBMUJFWSA-N 1 2 388.443 1.280 50 70 GDIALO