smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(N2CCn3nc([C@H](O)c4nccn4C)cc3C2)nc(N(C)C)n1 ZINC000218528089 136203743 /nfs/dbraw/zinc/20/37/43/136203743.db2.gz POJXZQCCFAIQLF-KRWDZBQOSA-N 0 1 382.472 1.137 50 70 GDIAMN CC(=O)N[C@@H]1CCCN(Cc2ccccc2OCCCN2CCOCC2)C1 ZINC000217489592 570316921 /nfs/dbraw/zinc/31/69/21/570316921.db2.gz QNAHKJKSBDLXFZ-HXUWFJFHSA-N 0 1 375.513 1.888 50 70 GDIAMN Cc1ncsc1CCC(=O)N1CCCn2nc([C@@H](O)CN(C)C)cc2C1 ZINC000218423830 570334216 /nfs/dbraw/zinc/33/42/16/570334216.db2.gz DQCCOOIBVAJSDZ-INIZCTEOSA-N 0 1 377.514 1.608 50 70 GDIAMN Cc1nc2ccc(CNC(=O)CNS(=O)(=O)c3ccc(F)cc3C)cc2[nH]1 ZINC000218495058 570335618 /nfs/dbraw/zinc/33/56/18/570335618.db2.gz YBFLGQAGKVNOQP-UHFFFAOYSA-N 0 1 390.440 1.914 50 70 GDIAMN CCc1cc(N2CCn3nc([C@@H](O)c4nccn4C)cc3C2)nc(N(C)C)n1 ZINC000218528005 136203710 /nfs/dbraw/zinc/20/37/10/136203710.db2.gz POJXZQCCFAIQLF-QGZVFWFLSA-N 0 1 382.472 1.137 50 70 GDIAMN CS(=O)(=O)c1ccc(C2(C(=O)NCCSc3cn[nH]n3)CCC2)cc1 ZINC000218284892 570329861 /nfs/dbraw/zinc/32/98/61/570329861.db2.gz HLWDZXJRCBWCEA-UHFFFAOYSA-N 0 1 380.495 1.538 50 70 GDIAMN CN(C)C[C@H](O)c1cc2n(n1)CCCN(C(=O)COc1ccc(F)cc1)C2 ZINC000218616597 570338357 /nfs/dbraw/zinc/33/83/57/570338357.db2.gz GUWZYSYHQXNGFP-SFHVURJKSA-N 0 1 376.432 1.429 50 70 GDIAMN Cc1cc2c(ncnc2SCC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)s1 ZINC000218667631 570338528 /nfs/dbraw/zinc/33/85/28/570338528.db2.gz WKFNJKWXNCMARU-AQNFWKISSA-N 0 1 378.523 1.926 50 70 GDIAMN CN(C)CCCNc1c(=O)c(=O)c1N1CCN(Cc2ccccc2Cl)CC1 ZINC000218225151 570328253 /nfs/dbraw/zinc/32/82/53/570328253.db2.gz FQGDUDHLJAGQDG-UHFFFAOYSA-N 0 1 390.915 1.622 50 70 GDIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc(C2CCCCC2)n[nH]1 ZINC000217668723 570320152 /nfs/dbraw/zinc/32/01/52/570320152.db2.gz YAZUYKINOCVCME-AWEZNQCLSA-N 0 1 382.424 1.932 50 70 biogenic GDIAMN O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C2CCCCC2)n1 ZINC000217668723 570320155 /nfs/dbraw/zinc/32/01/55/570320155.db2.gz YAZUYKINOCVCME-AWEZNQCLSA-N 0 1 382.424 1.932 50 70 biogenic GDIAMN Cc1ccc2c(c1)c(=O)c(C(=O)N[C@H]1[C@H]3CCO[C@H]3[C@@H]1N1CCCC1)cn2C ZINC000218513234 570335978 /nfs/dbraw/zinc/33/59/78/570335978.db2.gz GZNZXFVBDROGJL-HCKZWYBISA-N 0 1 381.476 1.828 50 70 GDIAMN Cc1ncsc1CCC(=O)N1CCCn2nc([C@H](O)CN(C)C)cc2C1 ZINC000218423907 570334254 /nfs/dbraw/zinc/33/42/54/570334254.db2.gz DQCCOOIBVAJSDZ-MRXNPFEDSA-N 0 1 377.514 1.608 50 70 GDIAMN CC(C)c1nc(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)n[nH]1 ZINC000218251616 570818513 /nfs/dbraw/zinc/81/85/13/570818513.db2.gz LECVAGZSMVLQIW-AWEZNQCLSA-N 0 1 384.440 1.810 50 70 GDIAMN CC(C)c1n[nH]c(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)n1 ZINC000218251616 570818516 /nfs/dbraw/zinc/81/85/16/570818516.db2.gz LECVAGZSMVLQIW-AWEZNQCLSA-N 0 1 384.440 1.810 50 70 GDIAMN C[C@@H](CCC(=O)N1CCN(CCOc2ccccc2)CC1)N1CCOCC1 ZINC000218344271 570332136 /nfs/dbraw/zinc/33/21/36/570332136.db2.gz XTRSBXYSKFPXDV-IBGZPJMESA-N 0 1 375.513 1.711 50 70 GDIAMN CC(C)Cc1nc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)n[nH]1 ZINC000218400084 570333363 /nfs/dbraw/zinc/33/33/63/570333363.db2.gz ZPVUTGNJEVQHHF-AWEZNQCLSA-N 0 1 384.440 1.843 50 70 GDIAMN CC(C)Cc1n[nH]c(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)n1 ZINC000218400084 570333366 /nfs/dbraw/zinc/33/33/66/570333366.db2.gz ZPVUTGNJEVQHHF-AWEZNQCLSA-N 0 1 384.440 1.843 50 70 GDIAMN COc1ccccc1-c1n[nH]c(NC(=O)Cn2cnc3ccsc3c2=O)n1 ZINC000218323476 570331282 /nfs/dbraw/zinc/33/12/82/570331282.db2.gz RFLCTPRVFWHOFR-UHFFFAOYSA-N 0 1 382.405 1.890 50 70 GDIAMN CN(C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)COc1ccc(F)cc1)C2 ZINC000218616520 570338073 /nfs/dbraw/zinc/33/80/73/570338073.db2.gz GUWZYSYHQXNGFP-GOSISDBHSA-N 0 1 376.432 1.429 50 70 GDIAMN CC(=O)N[C@H]1CCCN(Cc2ccccc2OCCCN2CCOCC2)C1 ZINC000217489681 570317100 /nfs/dbraw/zinc/31/71/00/570317100.db2.gz QNAHKJKSBDLXFZ-FQEVSTJZSA-N 0 1 375.513 1.888 50 70 GDIAMN C[C@H](CCC(=O)N1CCN(CCOc2ccccc2)CC1)N1CCOCC1 ZINC000218344349 570331898 /nfs/dbraw/zinc/33/18/98/570331898.db2.gz XTRSBXYSKFPXDV-LJQANCHMSA-N 0 1 375.513 1.711 50 70 GDIAMN CC(C)Cc1nc(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)n[nH]1 ZINC000218287690 570330015 /nfs/dbraw/zinc/33/00/15/570330015.db2.gz XDPFBRAGQDVFCK-HNNXBMFYSA-N 0 1 398.467 1.885 50 70 GDIAMN CC(C)Cc1n[nH]c(NC(=O)CC[C@@H]2NC(=O)N(CCc3ccccc3)C2=O)n1 ZINC000218287690 570330018 /nfs/dbraw/zinc/33/00/18/570330018.db2.gz XDPFBRAGQDVFCK-HNNXBMFYSA-N 0 1 398.467 1.885 50 70 GDIAMN COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)oc1=O ZINC000217962254 209184680 /nfs/dbraw/zinc/18/46/80/209184680.db2.gz AKHRVPLICSLWBE-LLVKDONJSA-N 0 1 399.355 1.919 50 70 biogenic GDIAMN CC(C)c1n[nH]c(NC(=O)Cn2ccc3c2cccc3NS(C)(=O)=O)n1 ZINC000218601697 570337288 /nfs/dbraw/zinc/33/72/88/570337288.db2.gz XSHIPNIXSQNVEL-UHFFFAOYSA-N 0 1 376.442 1.893 50 70 GDIAMN CC(C)c1nc(NC(=O)Cn2ccc3c2cccc3NS(C)(=O)=O)n[nH]1 ZINC000218601697 570337292 /nfs/dbraw/zinc/33/72/92/570337292.db2.gz XSHIPNIXSQNVEL-UHFFFAOYSA-N 0 1 376.442 1.893 50 70 GDIAMN O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217614718 136203361 /nfs/dbraw/zinc/20/33/61/136203361.db2.gz YFEYSJXEXJJDGF-UHFFFAOYSA-N 0 1 394.410 1.998 50 70 GDIAMN COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)oc1=O ZINC000217962178 212113895 /nfs/dbraw/zinc/11/38/95/212113895.db2.gz AKHRVPLICSLWBE-NSHDSACASA-N 0 1 399.355 1.919 50 70 biogenic GDIAMN COc1ccc(CCc2nc(NC(=O)Cn3cc(OC)c(=O)cc3C)n[nH]2)cc1 ZINC000218367523 570332860 /nfs/dbraw/zinc/33/28/60/570332860.db2.gz KMLOIPXHNNIJJT-UHFFFAOYSA-N 0 1 397.435 1.716 50 70 GDIAMN COc1ccc(CCc2n[nH]c(NC(=O)Cn3cc(OC)c(=O)cc3C)n2)cc1 ZINC000218367523 570332863 /nfs/dbraw/zinc/33/28/63/570332863.db2.gz KMLOIPXHNNIJJT-UHFFFAOYSA-N 0 1 397.435 1.716 50 70 GDIAMN O=S(=O)(CCOc1ccccc1)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCCC1 ZINC000218717490 570339724 /nfs/dbraw/zinc/33/97/24/570339724.db2.gz GDJPCFXWJBJQPM-FCGDIQPGSA-N 0 1 380.510 1.627 50 70 GDIAMN COc1cc(OC)c(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N2CCCC2)cc1OC ZINC000218280528 570329482 /nfs/dbraw/zinc/32/94/82/570329482.db2.gz MQBSJHITFSEGMB-YJQAKTFBSA-N 0 1 376.453 1.694 50 70 GDIAMN O=C(c1cc(-c2cccs2)[nH]n1)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217614837 136203351 /nfs/dbraw/zinc/20/33/51/136203351.db2.gz OVECIMRFCJVUAF-UHFFFAOYSA-N 0 1 382.449 1.921 50 70 GDIAMN