smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@@H]2CCN3c2nc(N3CCCC3)cc3ccccc32)CC1 ZINC001164824991 720342385 /nfs/dbraw/zinc/34/23/85/720342385.db2.gz IKXUOEOJVWUUHT-RPWUZVMVSA-N 1 3 447.627 3.747 20 0 IHADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1 ZINC001164977322 722153397 /nfs/dbraw/zinc/15/33/97/722153397.db2.gz YQFBBLCGPNMULV-UBFVSLLYSA-N 1 3 435.616 3.751 20 0 IHADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1 ZINC001164977322 722153398 /nfs/dbraw/zinc/15/33/98/722153398.db2.gz YQFBBLCGPNMULV-UBFVSLLYSA-N 1 3 435.616 3.751 20 0 IHADHO C[NH+](C)Cc1ccc(CN[C@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c2c1OC(F)(F)O2 ZINC001200425793 1126156263 /nfs/dbraw/zinc/15/62/63/1126156263.db2.gz XRKBXGRYBSCGNE-VQIMIIECSA-N 1 3 446.416 3.694 20 0 IHADHO CCOC(=O)c1cnc2cc(N3CCC4(CC3)C[N@H+](Cc3cccs3)CCO4)[nH]cc1-2 ZINC001164696891 719897081 /nfs/dbraw/zinc/89/70/81/719897081.db2.gz IFNHJRSBOXIPCN-UHFFFAOYSA-N 1 3 440.569 3.673 20 0 IHADHO CCOC(=O)c1cnc2cc(N3CCC4(CC3)C[N@@H+](Cc3cccs3)CCO4)[nH]cc1-2 ZINC001164696891 719897082 /nfs/dbraw/zinc/89/70/82/719897082.db2.gz IFNHJRSBOXIPCN-UHFFFAOYSA-N 1 3 440.569 3.673 20 0 IHADHO COc1ccc2c(ccnc2N2CCC[C@@]3(C2)COCC[N@H+](Cc2c(C)noc2C)C3)c1 ZINC001164777735 721340643 /nfs/dbraw/zinc/34/06/43/721340643.db2.gz HQXFVCPNXGXHMS-RUZDIDTESA-N 1 3 436.556 3.967 20 0 IHADHO COc1ccc2c(ccnc2N2CCC[C@@]3(C2)COCC[N@@H+](Cc2c(C)noc2C)C3)c1 ZINC001164777735 721340646 /nfs/dbraw/zinc/34/06/46/721340646.db2.gz HQXFVCPNXGXHMS-RUZDIDTESA-N 1 3 436.556 3.967 20 0 IHADHO C[NH+](C)CCOCc1ncn2c1CN(c1nc(N3CCCC3)cc3ccccc31)CCC2 ZINC001165004141 722256772 /nfs/dbraw/zinc/25/67/72/722256772.db2.gz NRYIKOXYDANDIN-UHFFFAOYSA-N 1 3 434.588 3.520 20 0 IHADHO CCOC(=O)c1cnc2cc(N3CCC4(CC3)C[N@H+](Cc3ccc(C)cc3)CCO4)[nH]cc1-2 ZINC001164938623 721930715 /nfs/dbraw/zinc/93/07/15/721930715.db2.gz BEZKMJFXESKTMI-UHFFFAOYSA-N 1 3 448.567 3.919 20 0 IHADHO CCOC(=O)c1cnc2cc(N3CCC4(CC3)C[N@@H+](Cc3ccc(C)cc3)CCO4)[nH]cc1-2 ZINC001164938623 721930716 /nfs/dbraw/zinc/93/07/16/721930716.db2.gz BEZKMJFXESKTMI-UHFFFAOYSA-N 1 3 448.567 3.919 20 0 IHADHO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164710378 720147406 /nfs/dbraw/zinc/14/74/06/720147406.db2.gz ADVSAZSHXKXIMW-DEOSSOPVSA-N 1 3 435.616 3.578 20 0 IHADHO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164710378 720147423 /nfs/dbraw/zinc/14/74/23/720147423.db2.gz ADVSAZSHXKXIMW-DEOSSOPVSA-N 1 3 435.616 3.578 20 0 IHADHO Cn1cc(CN2CC[C@H]3CN(c4[nH+]ccc5c4ccn5Cc4ccccc4)C[C@H]3C2)cn1 ZINC001164765761 721151655 /nfs/dbraw/zinc/15/16/55/721151655.db2.gz KJLVMCZMJHWUGJ-XZOQPEGZSA-N 1 3 426.568 3.776 20 0 IHADHO Cn1cc(CN2CC[C@@H]3CN(c4[nH+]ccc5c4ccn5Cc4ccccc4)C[C@H]3C2)cn1 ZINC001164765748 721150892 /nfs/dbraw/zinc/15/08/92/721150892.db2.gz KJLVMCZMJHWUGJ-DHIUTWEWSA-N 1 3 426.568 3.776 20 0 IHADHO FC1(F)CCN(c2ccc(C[NH+]3CCCC3)cn2)C[C@]12CCN(Cc1ccccn1)C2 ZINC001164908191 721722798 /nfs/dbraw/zinc/72/27/98/721722798.db2.gz WIIUWULGKNTNAI-HSZRJFAPSA-N 1 3 427.543 3.810 20 0 IHADHO FC1(F)CCN(c2ccc(C[NH+]3CCCC3)cn2)C[C@@]12CCN(Cc1ccccn1)C2 ZINC001164908195 721722750 /nfs/dbraw/zinc/72/27/50/721722750.db2.gz WIIUWULGKNTNAI-QHCPKHFHSA-N 1 3 427.543 3.810 20 0 IHADHO COC[C@@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164711319 720154751 /nfs/dbraw/zinc/15/47/51/720154751.db2.gz AZAMIABUCDWYKL-DEOSSOPVSA-N 1 3 435.616 3.580 20 0 IHADHO COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164711319 720154756 /nfs/dbraw/zinc/15/47/56/720154756.db2.gz AZAMIABUCDWYKL-DEOSSOPVSA-N 1 3 435.616 3.580 20 0 IHADHO Cn1cc(CN2CC[C@@H]3CN(c4[nH+]ccc5c4ccn5Cc4ccccc4)C[C@@H]3C2)cn1 ZINC001164765757 721151719 /nfs/dbraw/zinc/15/17/19/721151719.db2.gz KJLVMCZMJHWUGJ-PKTZIBPZSA-N 1 3 426.568 3.776 20 0 IHADHO Cn1cc(CN2CC[C@H]3CN(c4[nH+]ccc5c4ccn5Cc4ccccc4)C[C@@H]3C2)cn1 ZINC001164765752 721150397 /nfs/dbraw/zinc/15/03/97/721150397.db2.gz KJLVMCZMJHWUGJ-GOTSBHOMSA-N 1 3 426.568 3.776 20 0 IHADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1 ZINC001164977318 722153379 /nfs/dbraw/zinc/15/33/79/722153379.db2.gz YQFBBLCGPNMULV-ISJGIBHGSA-N 1 3 435.616 3.751 20 0 IHADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@@H]3C2)nc1 ZINC001164977318 722153380 /nfs/dbraw/zinc/15/33/80/722153380.db2.gz YQFBBLCGPNMULV-ISJGIBHGSA-N 1 3 435.616 3.751 20 0 IHADHO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@@H]2CCN3c2nc(N3CCCC3)cc3ccccc32)CC1 ZINC001164824993 720342316 /nfs/dbraw/zinc/34/23/16/720342316.db2.gz IKXUOEOJVWUUHT-ZEQRLZLVSA-N 1 3 447.627 3.747 20 0 IHADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1 ZINC001164977320 722153366 /nfs/dbraw/zinc/15/33/66/722153366.db2.gz YQFBBLCGPNMULV-SDHSZQHLSA-N 1 3 435.616 3.751 20 0 IHADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1 ZINC001164977320 722153367 /nfs/dbraw/zinc/15/33/67/722153367.db2.gz YQFBBLCGPNMULV-SDHSZQHLSA-N 1 3 435.616 3.751 20 0 IHADHO C[NH+](C)Cc1ccc(CN[C@@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c2c1OC(F)(F)O2 ZINC001200425785 1126156304 /nfs/dbraw/zinc/15/63/04/1126156304.db2.gz XRKBXGRYBSCGNE-LPHOPBHVSA-N 1 3 446.416 3.694 20 0 IHADHO C[NH+](C)Cc1ccc(CN[C@H](Cc2ccccc2)[C@H](O)C(F)(F)F)c2c1OC(F)(F)O2 ZINC001200425783 1126156378 /nfs/dbraw/zinc/15/63/78/1126156378.db2.gz XRKBXGRYBSCGNE-APWZRJJASA-N 1 3 446.416 3.694 20 0 IHADHO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164710379 720146403 /nfs/dbraw/zinc/14/64/03/720146403.db2.gz ADVSAZSHXKXIMW-XMMPIXPASA-N 1 3 435.616 3.578 20 0 IHADHO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ccc(CN(C)C3CC3)cn1)CC2 ZINC001164710379 720146410 /nfs/dbraw/zinc/14/64/10/720146410.db2.gz ADVSAZSHXKXIMW-XMMPIXPASA-N 1 3 435.616 3.578 20 0 IHADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1 ZINC001164880953 721181399 /nfs/dbraw/zinc/18/13/99/721181399.db2.gz YEDJWJBCCPRWBD-ISJGIBHGSA-N 1 3 435.616 3.893 20 0 IHADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@H]3C2)nc1 ZINC001164880953 721181410 /nfs/dbraw/zinc/18/14/10/721181410.db2.gz YEDJWJBCCPRWBD-ISJGIBHGSA-N 1 3 435.616 3.893 20 0 IHADHO CC[N@@H+]1CCCC[C@@H]1c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1 ZINC001164977313 722153574 /nfs/dbraw/zinc/15/35/74/722153574.db2.gz YQFBBLCGPNMULV-GVAUOCQISA-N 1 3 435.616 3.751 20 0 IHADHO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CC[C@H]3CN(Cc4cccnc4)CCO[C@H]3C2)nc1 ZINC001164977313 722153577 /nfs/dbraw/zinc/15/35/77/722153577.db2.gz YQFBBLCGPNMULV-GVAUOCQISA-N 1 3 435.616 3.751 20 0 IHADHO C[NH+]1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3c2nc(N3CCCC3)cc3ccccc32)CC1 ZINC001164824990 720342224 /nfs/dbraw/zinc/34/22/24/720342224.db2.gz IKXUOEOJVWUUHT-DNQXCXABSA-N 1 3 447.627 3.747 20 0 IHADHO C[NH+]1CCC(CN2C(=O)CC[C@H]3[C@H]2CCN3c2nc(N3CCCC3)cc3ccccc32)CC1 ZINC001164824988 720342453 /nfs/dbraw/zinc/34/24/53/720342453.db2.gz IKXUOEOJVWUUHT-BJKOFHAPSA-N 1 3 447.627 3.747 20 0 IHADHO COc1ccc2c(ccnc2N2CCC[C@]3(C2)COCC[N@H+](Cc2c(C)noc2C)C3)c1 ZINC001164777738 721340856 /nfs/dbraw/zinc/34/08/56/721340856.db2.gz HQXFVCPNXGXHMS-VWLOTQADSA-N 1 3 436.556 3.967 20 0 IHADHO COc1ccc2c(ccnc2N2CCC[C@]3(C2)COCC[N@@H+](Cc2c(C)noc2C)C3)c1 ZINC001164777738 721340861 /nfs/dbraw/zinc/34/08/61/721340861.db2.gz HQXFVCPNXGXHMS-VWLOTQADSA-N 1 3 436.556 3.967 20 0 IHADHO C[N@H+](Cc1ccc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc1)C1CC1 ZINC001164909850 721728257 /nfs/dbraw/zinc/72/82/57/721728257.db2.gz DXGBYOSXJXHMTK-HSZRJFAPSA-N 1 3 427.543 3.809 20 0 IHADHO C[N@@H+](Cc1ccc(N2CCC(F)(F)[C@@]3(CCN(Cc4ccccn4)C3)C2)nc1)C1CC1 ZINC001164909850 721728266 /nfs/dbraw/zinc/72/82/66/721728266.db2.gz DXGBYOSXJXHMTK-HSZRJFAPSA-N 1 3 427.543 3.809 20 0 IHADHO CC(C)n1nc(CN(c2nccs2)c2ccc(C[NH+]3CCCC3)cn2)c2c1CNCC2 ZINC001164709598 720091517 /nfs/dbraw/zinc/09/15/17/720091517.db2.gz BERKAQFXQXBIPK-UHFFFAOYSA-N 1 3 437.617 3.895 20 0 IHADHO C[NH+](C)Cc1ccc(CN[C@@H](Cc2ccccc2)[C@@H](O)C(F)(F)F)c2c1OC(F)(F)O2 ZINC001200425787 1126156475 /nfs/dbraw/zinc/15/64/75/1126156475.db2.gz XRKBXGRYBSCGNE-QFBILLFUSA-N 1 3 446.416 3.694 20 0 IHADHO COC[C@H]1CC2(C[N@@H+]1Cc1ccccn1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164711323 720154902 /nfs/dbraw/zinc/15/49/02/720154902.db2.gz AZAMIABUCDWYKL-XMMPIXPASA-N 1 3 435.616 3.580 20 0 IHADHO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1ncccc1CN1CCCC1)CC2 ZINC001164711323 720154915 /nfs/dbraw/zinc/15/49/15/720154915.db2.gz AZAMIABUCDWYKL-XMMPIXPASA-N 1 3 435.616 3.580 20 0 IHADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1 ZINC001164880954 721181227 /nfs/dbraw/zinc/18/12/27/721181227.db2.gz YEDJWJBCCPRWBD-UBFVSLLYSA-N 1 3 435.616 3.893 20 0 IHADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@H](OCc4cccnc4)C[C@@H]3C2)nc1 ZINC001164880954 721181237 /nfs/dbraw/zinc/18/12/37/721181237.db2.gz YEDJWJBCCPRWBD-UBFVSLLYSA-N 1 3 435.616 3.893 20 0 IHADHO CC(C)n1nc(CN(c2nccs2)c2ccc(CN(C)C3CC3)cn2)c2c1C[NH2+]CC2 ZINC001164712936 720091291 /nfs/dbraw/zinc/09/12/91/720091291.db2.gz YXEWLUUONYQRNV-UHFFFAOYSA-N 1 3 437.617 3.894 20 0 IHADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1 ZINC001164880951 721179449 /nfs/dbraw/zinc/17/94/49/721179449.db2.gz YEDJWJBCCPRWBD-CCDWMCETSA-N 1 3 435.616 3.893 20 0 IHADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@H]3C2)nc1 ZINC001164880951 721179451 /nfs/dbraw/zinc/17/94/51/721179451.db2.gz YEDJWJBCCPRWBD-CCDWMCETSA-N 1 3 435.616 3.893 20 0 IHADHO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1 ZINC001164880952 721180008 /nfs/dbraw/zinc/18/00/08/721180008.db2.gz YEDJWJBCCPRWBD-DSNGMDLFSA-N 1 3 435.616 3.893 20 0 IHADHO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCN3C[C@@H](OCc4cccnc4)C[C@@H]3C2)nc1 ZINC001164880952 721180010 /nfs/dbraw/zinc/18/00/10/721180010.db2.gz YEDJWJBCCPRWBD-DSNGMDLFSA-N 1 3 435.616 3.893 20 0 IHADHO C[N@H+](Cc1ccc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1)C1CC1 ZINC001164909852 721729463 /nfs/dbraw/zinc/72/94/63/721729463.db2.gz DXGBYOSXJXHMTK-QHCPKHFHSA-N 1 3 427.543 3.809 20 0 IHADHO C[N@@H+](Cc1ccc(N2CCC(F)(F)[C@]3(CCN(Cc4ccccn4)C3)C2)nc1)C1CC1 ZINC001164909852 721729469 /nfs/dbraw/zinc/72/94/69/721729469.db2.gz DXGBYOSXJXHMTK-QHCPKHFHSA-N 1 3 427.543 3.809 20 0 IHADHO