smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccc(OC)cc1)N1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514292063 1066265197 /nfs/dbraw/zinc/26/51/97/1066265197.db2.gz JWBWTIBUKCGNBP-RUZDIDTESA-N 0 3 560.655 2.016 20 0 KEADHN COCCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccc(OC)cc1)N1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514292065 1066265321 /nfs/dbraw/zinc/26/53/21/1066265321.db2.gz JWBWTIBUKCGNBP-VWLOTQADSA-N 0 3 560.655 2.016 20 0 KEADHN CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C(C)=O)CC4)c3)c(C)c2)CC1 ZINC000514292796 1066232705 /nfs/dbraw/zinc/23/27/05/1066232705.db2.gz NCPURUKFRAMYQK-UHFFFAOYSA-N 0 3 513.664 2.242 20 0 KEADHN COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccccc3)N(C)C)CC2)c(C(=O)OC)c1C ZINC000514296827 1066245931 /nfs/dbraw/zinc/24/59/31/1066245931.db2.gz QMTFMERXNKAYJM-IBGZPJMESA-N 0 3 551.687 2.450 20 0 KEADHN COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccccc3)N(C)C)CC2)c(C(=O)OC)c1C ZINC000514296829 1066246070 /nfs/dbraw/zinc/24/60/70/1066246070.db2.gz QMTFMERXNKAYJM-LJQANCHMSA-N 0 3 551.687 2.450 20 0 KEADHN CN(C)[C@@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Cc1ccccc1 ZINC000514298989 1066255896 /nfs/dbraw/zinc/25/58/96/1066255896.db2.gz CANSILZCLNWMAX-JOCHJYFZSA-N 0 3 521.083 2.242 20 0 KEADHN CN(C)[C@H](CNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Cc1ccccc1 ZINC000514298991 1066254513 /nfs/dbraw/zinc/25/45/13/1066254513.db2.gz CANSILZCLNWMAX-QFIPXVFZSA-N 0 3 521.083 2.242 20 0 KEADHN COCCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccccc1)N1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514302149 1066272007 /nfs/dbraw/zinc/27/20/07/1066272007.db2.gz BZHAKXUZAFHEEM-DEOSSOPVSA-N 0 3 530.629 2.008 20 0 KEADHN COCCn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccccc1)N1CCCC1)c(=O)n2Cc1ccccc1 ZINC000514302150 1066272027 /nfs/dbraw/zinc/27/20/27/1066272027.db2.gz BZHAKXUZAFHEEM-XMMPIXPASA-N 0 3 530.629 2.008 20 0 KEADHN CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)cc1 ZINC000514380727 1066276597 /nfs/dbraw/zinc/27/65/97/1066276597.db2.gz OGAGQKQFJFTWHH-DEOSSOPVSA-N 0 3 516.664 2.409 20 0 KEADHN CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 ZINC000514380728 1066276523 /nfs/dbraw/zinc/27/65/23/1066276523.db2.gz OGAGQKQFJFTWHH-XMMPIXPASA-N 0 3 516.664 2.409 20 0 KEADHN CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)c1 ZINC000514383057 1066297132 /nfs/dbraw/zinc/29/71/32/1066297132.db2.gz BPXLWYQKWCMFJD-DEOSSOPVSA-N 0 3 516.664 2.409 20 0 KEADHN CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC[C@H](c2cccc(OC)c2)N2CCCC2)c1 ZINC000514383059 1066297113 /nfs/dbraw/zinc/29/71/13/1066297113.db2.gz BPXLWYQKWCMFJD-XMMPIXPASA-N 0 3 516.664 2.409 20 0 KEADHN CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)c(C)c2)CC1 ZINC000514383393 1066301113 /nfs/dbraw/zinc/30/11/13/1066301113.db2.gz DAKKQZGMCZXNDQ-UHFFFAOYSA-N 0 3 513.664 2.242 20 0 KEADHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NC[C@@H](c1ccccc1)N1CCCC1 ZINC000514393978 1066342396 /nfs/dbraw/zinc/34/23/96/1066342396.db2.gz DHKVQNDGGUABEC-DEOSSOPVSA-N 0 3 576.741 2.341 20 0 KEADHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCC(=O)NC[C@H](c1ccccc1)N1CCCC1 ZINC000514393979 1066342290 /nfs/dbraw/zinc/34/22/90/1066342290.db2.gz DHKVQNDGGUABEC-XMMPIXPASA-N 0 3 576.741 2.341 20 0 KEADHN Cn1c(CCC(=O)N2CCCN(Cc3ccccc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394218 1066341816 /nfs/dbraw/zinc/34/18/16/1066341816.db2.gz JSVVOIKIEXPIRJ-UHFFFAOYSA-N 0 3 525.675 2.261 20 0 KEADHN COc1cccc([C@@H](CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)N2CCCC2)c1 ZINC000514394757 1066346973 /nfs/dbraw/zinc/34/69/73/1066346973.db2.gz ROSXACHCZWJSBZ-RUZDIDTESA-N 0 3 528.675 2.262 20 0 KEADHN COc1cccc([C@H](CNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)N2CCCC2)c1 ZINC000514394758 1066346620 /nfs/dbraw/zinc/34/66/20/1066346620.db2.gz ROSXACHCZWJSBZ-VWLOTQADSA-N 0 3 528.675 2.262 20 0 KEADHN CN1CCN(C2(c3ccc(Nc4nc(Cl)nc5c4ncn5[C@H]4C[C@H](O)[C@@H](CO)O4)cc3)CC2)CC1 ZINC001205096406 1066428477 /nfs/dbraw/zinc/42/84/77/1066428477.db2.gz GYWYVSKGXFIXNX-IPMKNSEASA-N 0 3 500.003 2.101 20 0 KEADHN NC(=O)c1ccncc1C(=O)NCCCC[C@H](N)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741831 1066428419 /nfs/dbraw/zinc/42/84/19/1066428419.db2.gz SAEIFLGFKMAFHX-JYFHCDHNSA-N 0 3 500.555 2.331 20 0 KEADHN NC(=O)c1ccncc1C(=O)NCCCC[C@H](N)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220741832 1066428371 /nfs/dbraw/zinc/42/83/71/1066428371.db2.gz SAEIFLGFKMAFHX-OZXSUGGESA-N 0 3 500.555 2.331 20 0 KEADHN NC(=O)c1cccnc1C(=O)NCCCC[C@H](N)C(=O)[C@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742758 1066428440 /nfs/dbraw/zinc/42/84/40/1066428440.db2.gz ZNPICZIMGWCAKW-BKMJKUGQSA-N 0 3 500.555 2.331 20 0 KEADHN NC(=O)c1cccnc1C(=O)NCCCC[C@H](N)C(=O)[C@@H](OC=O)C1c2ccccc2-c2ccccc21 ZINC001220742760 1066428496 /nfs/dbraw/zinc/42/84/96/1066428496.db2.gz ZNPICZIMGWCAKW-NVQXNPDNSA-N 0 3 500.555 2.331 20 0 KEADHN