smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295494703 1063530522 /nfs/dbraw/zinc/53/05/22/1063530522.db2.gz TXHUMXSZLWHTFY-HSZRJFAPSA-N 0 3 483.661 2.543 20 10 JFCDHN COc1cc(N2CCN(C(=O)[C@H]3CCCN(Cc4cccnc4)C3)CC2)cc(OC)c1OC ZINC001296155538 1064267044 /nfs/dbraw/zinc/26/70/44/1064267044.db2.gz DSGTZSVZCNTSLB-FQEVSTJZSA-N 0 3 454.571 2.668 20 10 JFCDHN CCC(CC)NC(=O)c1nnc(N2CCN(C3CCOCC3)CC2)n1Cc1ccc(N(C)C)cc1C ZINC001292124719 1064867095 /nfs/dbraw/zinc/86/70/95/1064867095.db2.gz HCSHRBHFAWYKAS-UHFFFAOYSA-N 0 3 497.688 2.920 20 10 JFCDHN CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC001289599888 1061244354 /nfs/dbraw/zinc/24/43/54/1061244354.db2.gz LJWCJSJUHGTGPL-RPWUZVMVSA-N 0 3 453.562 2.839 20 10 JFCDHN CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC001289599891 1061244447 /nfs/dbraw/zinc/24/44/47/1061244447.db2.gz LJWCJSJUHGTGPL-ZEQRLZLVSA-N 0 3 453.562 2.839 20 10 JFCDHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)cc2-n2cnnn2)N(C)C)cc1 ZINC001289601662 1061247205 /nfs/dbraw/zinc/24/72/05/1061247205.db2.gz APYJVRNHMAEEOC-LJQANCHMSA-N 0 3 458.364 2.524 20 10 JFCDHN CC(C)Cc1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CCCSc1nccs1 ZINC001287462303 1062901861 /nfs/dbraw/zinc/90/18/61/1062901861.db2.gz MUAQDGQUKCBVFF-SFHVURJKSA-N 0 3 477.704 2.858 20 10 JFCDHN CCN(CC)CC(=O)N1CCN(c2nnc(-c3ccc[nH]3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295483473 1063507737 /nfs/dbraw/zinc/50/77/37/1063507737.db2.gz FSVLJRZHGPFCAI-UHFFFAOYSA-N 0 3 478.645 2.686 20 10 JFCDHN CCN1CCN(C[C@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296193761 1064352444 /nfs/dbraw/zinc/35/24/44/1064352444.db2.gz QBJUEIVROFBZOU-NRFANRHFSA-N 0 3 463.630 2.880 20 10 JFCDHN CCN1CCN(C[C@@H](C)Cn2c(Cc3cccnc3)nnc2N(C)Cc2ccccc2O)CC1 ZINC001296193762 1064352711 /nfs/dbraw/zinc/35/27/11/1064352711.db2.gz QBJUEIVROFBZOU-OAQYLSRUSA-N 0 3 463.630 2.880 20 10 JFCDHN COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@@H](c3ccc(C)cc3)N(C)C)CC2)cc1 ZINC001292260881 1065040199 /nfs/dbraw/zinc/04/01/99/1065040199.db2.gz GLKITAXEOJNRPK-XWDDPXMASA-N 0 3 450.583 2.628 20 10 JFCDHN COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@@H](c3ccc(C)cc3)N(C)C)CC2)cc1 ZINC001292260882 1065040237 /nfs/dbraw/zinc/04/02/37/1065040237.db2.gz GLKITAXEOJNRPK-XXFRDUSWSA-N 0 3 450.583 2.628 20 10 JFCDHN CCC[C@@H]1CN(c2nnc(CC)n2Cc2ccc(N3CCOCC3)c(F)c2)CCN1CCOC ZINC001294086547 1066557712 /nfs/dbraw/zinc/55/77/12/1066557712.db2.gz MRAXXTOEGLEPIV-OAQYLSRUSA-N 0 3 474.625 2.802 20 10 JFCDHN O=C(CCNCc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000725850001 1060009435 /nfs/dbraw/zinc/00/94/35/1060009435.db2.gz BUYLZVQGRQHYLE-UHFFFAOYSA-N 0 3 452.559 2.809 20 10 JFCDHN CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@@H](C)[C@@H](N3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411560 1063409111 /nfs/dbraw/zinc/40/91/11/1063409111.db2.gz VCCWHXMGHWJEGW-NLFFAJNJSA-N 0 3 467.662 2.860 20 10 JFCDHN CCN1CCN([C@H](C)Cn2c(CC(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296129987 1064223239 /nfs/dbraw/zinc/22/32/39/1064223239.db2.gz ABWSCPFPRBIVGU-HSZRJFAPSA-N 0 3 483.705 2.976 20 10 JFCDHN CCN(CC)CC(=O)N1CCN(c2nnc([C@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295484614 1063511753 /nfs/dbraw/zinc/51/17/53/1063511753.db2.gz PKOKQZRFCMMODC-XMMPIXPASA-N 0 3 497.688 2.933 20 10 JFCDHN CCC[C@H]1CN(c2nnc(CC)n2Cc2ccc(N3CCOCC3)c(F)c2)CCN1CCOC ZINC001294086546 1066557790 /nfs/dbraw/zinc/55/77/90/1066557790.db2.gz MRAXXTOEGLEPIV-NRFANRHFSA-N 0 3 474.625 2.802 20 10 JFCDHN CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC001289599885 1061244259 /nfs/dbraw/zinc/24/42/59/1061244259.db2.gz LJWCJSJUHGTGPL-BJKOFHAPSA-N 0 3 453.562 2.839 20 10 JFCDHN CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC001289599886 1061244391 /nfs/dbraw/zinc/24/43/91/1061244391.db2.gz LJWCJSJUHGTGPL-DNQXCXABSA-N 0 3 453.562 2.839 20 10 JFCDHN Cc1ccc(C(=O)NCCC(=O)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)c([O-])c1 ZINC001295120334 1062938118 /nfs/dbraw/zinc/93/81/18/1062938118.db2.gz YDNVDLQUCQVCSZ-UHFFFAOYSA-N 0 3 450.583 2.669 20 10 JFCDHN NC(=O)C1CCN(c2cccc(NC(=O)c3ccc(CN4CCC(CO)CC4)cc3)c2)CC1 ZINC001293755460 1066233185 /nfs/dbraw/zinc/23/31/85/1066233185.db2.gz KSAMBBQBZVYROV-UHFFFAOYSA-N 0 3 450.583 2.845 20 10 JFCDHN CC(C)Cc1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1CCCSc1nccs1 ZINC001287462302 1062901910 /nfs/dbraw/zinc/90/19/10/1062901910.db2.gz MUAQDGQUKCBVFF-GOSISDBHSA-N 0 3 477.704 2.858 20 10 JFCDHN CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@H](N3CCCN(C(C)=O)CC3)[C@@H](C)C2)cc1 ZINC001295411558 1063407808 /nfs/dbraw/zinc/40/78/08/1063407808.db2.gz VCCWHXMGHWJEGW-CPJSRVTESA-N 0 3 467.662 2.860 20 10 JFCDHN CCN1CCN(CCCn2c(C(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296204382 1064385594 /nfs/dbraw/zinc/38/55/94/1064385594.db2.gz VAJSJYADZITDOW-UHFFFAOYSA-N 0 3 469.678 2.902 20 10 JFCDHN COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@H](c3ccc(C)cc3)N(C)C)CC2)cc1 ZINC001292260880 1065040259 /nfs/dbraw/zinc/04/02/59/1065040259.db2.gz GLKITAXEOJNRPK-XIQMRYHBSA-N 0 3 450.583 2.628 20 10 JFCDHN CCN(CC)CC(=O)N1CCN(c2nnc(CC(C)C)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295491874 1063524993 /nfs/dbraw/zinc/52/49/93/1063524993.db2.gz YERYDOPMXJCOBB-UHFFFAOYSA-N 0 3 469.678 2.890 20 10 JFCDHN CCN1CCN([C@@H](C)Cn2c(CC(C)C)nnc2N(C)Cc2ccc(N3CCOCC3)cc2)CC1 ZINC001296129990 1064223141 /nfs/dbraw/zinc/22/31/41/1064223141.db2.gz ABWSCPFPRBIVGU-QHCPKHFHSA-N 0 3 483.705 2.976 20 10 JFCDHN COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@H](c3ccc(C)cc3)N(C)C)CC2)cc1 ZINC001292260879 1065040292 /nfs/dbraw/zinc/04/02/92/1065040292.db2.gz GLKITAXEOJNRPK-QDGLUTFLSA-N 0 3 450.583 2.628 20 10 JFCDHN CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@H](C)[C@H](N3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411559 1063407655 /nfs/dbraw/zinc/40/76/55/1063407655.db2.gz VCCWHXMGHWJEGW-NBGIEHNGSA-N 0 3 467.662 2.860 20 10 JFCDHN CCN(CC)CC(=O)N1CCN(c2nnc(C)n2Cc2ccc(N3CCC(C)CC3)cc2)CC1 ZINC001295480500 1063490336 /nfs/dbraw/zinc/49/03/36/1063490336.db2.gz MOJMUPZUHQQHLF-UHFFFAOYSA-N 0 3 467.662 2.862 20 10 JFCDHN COc1cc(N2CCN(C(=O)[C@@H]3CCCN(Cc4cccnc4)C3)CC2)cc(OC)c1OC ZINC001296155539 1064266950 /nfs/dbraw/zinc/26/69/50/1064266950.db2.gz DSGTZSVZCNTSLB-HXUWFJFHSA-N 0 3 454.571 2.668 20 10 JFCDHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2-n2cnnn2)N(C)C)cc1 ZINC001289601661 1061247314 /nfs/dbraw/zinc/24/73/14/1061247314.db2.gz APYJVRNHMAEEOC-IBGZPJMESA-N 0 3 458.364 2.524 20 10 JFCDHN CCN(CC)c1ccc(Cn2c(C)nnc2N2C[C@@H](C)[C@H](N3CCCN(C(C)=O)CC3)C2)cc1 ZINC001295411557 1063407588 /nfs/dbraw/zinc/40/75/88/1063407588.db2.gz VCCWHXMGHWJEGW-CJFMBICVSA-N 0 3 467.662 2.860 20 10 JFCDHN CCN(CC)CC(=O)N1CCN(c2nnc([C@@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001295484613 1063511873 /nfs/dbraw/zinc/51/18/73/1063511873.db2.gz PKOKQZRFCMMODC-DEOSSOPVSA-N 0 3 497.688 2.933 20 10 JFCDHN CN(C)CCSc1nc(CC(=O)NCc2ccc(N3CCC(O)CC3)c(F)c2)cs1 ZINC001293975424 1066477559 /nfs/dbraw/zinc/47/75/59/1066477559.db2.gz HWDBLEYPJXYKOW-UHFFFAOYSA-N 0 3 452.621 2.756 20 10 JFCDHN