smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(cccc2NC(=O)CN)nc1-3 ZINC000001625745 557277060 /nfs/dbraw/zinc/27/70/60/557277060.db2.gz DTOULAIVSVXJDX-JOCHJYFZSA-N 0 1 420.425 0.977 40 0 in-vitro HCABMN CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(cccc2NC(=O)CN)nc1-3 ZINC000001625746 557277102 /nfs/dbraw/zinc/27/71/02/557277102.db2.gz DTOULAIVSVXJDX-QFIPXVFZSA-N 0 1 420.425 0.977 40 0 in-vitro HCABMN CN1C(=O)N(C)C(=O)C(NS(=O)(=O)c2ccc(N)cc2)(c2ccccc2)C1=O ZINC000001705188 557281953 /nfs/dbraw/zinc/28/19/53/557281953.db2.gz CHOQURJRFXAFSN-UHFFFAOYSA-N 0 1 402.432 0.493 40 0 HCABMN COc1cccc(/C=c2/[nH]c(=O)/c(=C\c3cccc(OC)c3OC)[nH]c2=O)c1OC ZINC000005023656 560623722 /nfs/dbraw/zinc/62/37/22/560623722.db2.gz GRCRPGMWRAADHV-JOBJLJCHSA-N 0 1 410.426 0.755 40 0 HCABMN CC(=O)Oc1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccc(OC(C)=O)cc3)[nH]c2=O)cc1 ZINC000005378833 557649646 /nfs/dbraw/zinc/64/96/46/557649646.db2.gz LMYXNQMBOAMNTN-AYKLPDECSA-N 0 1 406.394 0.571 40 0 HCABMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(N)=O ZINC000006959324 569335943 /nfs/dbraw/zinc/33/59/43/569335943.db2.gz OCJUZCXXBBFVJH-UHFFFAOYSA-N 0 1 412.196 0.461 40 0 HCABMN CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(N)c2)nn1 ZINC000008254382 291173039 /nfs/dbraw/zinc/17/30/39/291173039.db2.gz XSUKJUUCYFMLFF-LZQZEXGQSA-N 0 1 411.510 0.490 40 0 biogenic,in-vitro HCABMN O=C([C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1)N1CCOCC1 ZINC000008298054 291185408 /nfs/dbraw/zinc/18/54/08/291185408.db2.gz JWVBLEKXBOYHHP-KURKYZTESA-N 0 1 403.527 0.999 40 0 biogenic,in-vitro HCABMN O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1 ZINC000008298778 291184146 /nfs/dbraw/zinc/18/41/46/291184146.db2.gz OGTKUMRZFUCVFE-NXHRZFHOSA-N 0 1 413.478 0.568 40 0 biogenic,in-vitro HCABMN CNCc1cn(C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C(=O)NCc2ccc3c(c2)OCO3)nn1 ZINC000008299188 291176406 /nfs/dbraw/zinc/17/64/06/291176406.db2.gz NXWZZIOWACTGMS-JQHSSLGASA-N 0 1 412.494 0.753 40 0 biogenic,in-vitro HCABMN COc1ccc(CNC(=O)C[C@@H]2O[C@H](CNCc3ccccn3)[C@@H](O)[C@H]2O)cc1 ZINC000008624369 291179885 /nfs/dbraw/zinc/17/98/85/291179885.db2.gz GSRGTKLYRQHSOU-IZZBFERCSA-N 0 1 401.463 0.376 40 0 biogenic,in-vitro HCABMN CCCCN1C(=O)[C@H]2[C@@H](CCC(N)=O)N[C@]3(c4cc(F)ccc4NC3=O)[C@@H]2C1=O ZINC000008996031 557818072 /nfs/dbraw/zinc/81/80/72/557818072.db2.gz MLSCSGIKTCSREV-WJCADGGCSA-N 0 1 402.426 0.612 40 0 HCABMN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)[O-])CC3)C2=O)c1 ZINC000009926973 560760651 /nfs/dbraw/zinc/76/06/51/560760651.db2.gz UBRKXWOEHTXDLZ-OAHLLOKOSA-N 0 1 418.402 0.688 40 0 HCABMN CS(=O)(=O)c1cnc(N2CCOCC2)nc1C1CCN(C(=O)c2ccn[nH]2)CC1 ZINC000012087389 132353666 /nfs/dbraw/zinc/35/36/66/132353666.db2.gz BSFFYSKTODYGAV-UHFFFAOYSA-N 0 1 420.495 0.460 40 0 HCABMN CCc1c(C)nc2cc([C@@H]3CCCN3C(=O)C[NH2+][C@@H]3CCS(=O)(=O)C3)[n-]n2c1=O ZINC000012154115 558339556 /nfs/dbraw/zinc/33/95/56/558339556.db2.gz CGMJQHFPNCLEOF-CJNGLKHVSA-N 0 1 421.523 0.746 40 0 HCABMN CCc1c(C)nc2cc([C@H]3CCCN3C(=O)C[NH2+][C@@H]3CCS(=O)(=O)C3)[n-]n2c1=O ZINC000012154116 558339511 /nfs/dbraw/zinc/33/95/11/558339511.db2.gz CGMJQHFPNCLEOF-CZUORRHYSA-N 0 1 421.523 0.746 40 0 HCABMN CCc1c(C)nc2cc([C@@H]3CCCN3C(=O)C[NH2+][C@H]3CCS(=O)(=O)C3)[n-]n2c1=O ZINC000012154117 558339663 /nfs/dbraw/zinc/33/96/63/558339663.db2.gz CGMJQHFPNCLEOF-BBRMVZONSA-N 0 1 421.523 0.746 40 0 HCABMN CCc1c(C)nc2cc([C@H]3CCCN3C(=O)C[NH2+][C@H]3CCS(=O)(=O)C3)[n-]n2c1=O ZINC000012154118 558339611 /nfs/dbraw/zinc/33/96/11/558339611.db2.gz CGMJQHFPNCLEOF-XJKSGUPXSA-N 0 1 421.523 0.746 40 0 HCABMN Cc1c(C[N@H+]2CCc3nc(N4CCCCCC4)[n-]c(=O)c3C2)c(=O)n(C)c(=O)n1C ZINC000012183136 558343866 /nfs/dbraw/zinc/34/38/66/558343866.db2.gz SODYRXIGHBYWRJ-UHFFFAOYSA-N 0 1 414.510 0.414 40 0 HCABMN Cc1c(C[N@@H+]2CCc3nc(N4CCCCCC4)[n-]c(=O)c3C2)c(=O)n(C)c(=O)n1C ZINC000012183136 558343862 /nfs/dbraw/zinc/34/38/62/558343862.db2.gz SODYRXIGHBYWRJ-UHFFFAOYSA-N 0 1 414.510 0.414 40 0 HCABMN CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3cnc4ccccc4c3)[C@@H]2O)CC1 ZINC000012483106 291172682 /nfs/dbraw/zinc/17/26/82/291172682.db2.gz DJWPXDLQIBVQBQ-CSEOROSGSA-N 0 1 412.490 0.342 40 0 biogenic,in-vitro HCABMN COCCN[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]1O ZINC000012483812 291178032 /nfs/dbraw/zinc/17/80/32/291178032.db2.gz FZSHYLJOXJSZAC-ARILJUKYSA-N 0 1 405.373 0.916 40 0 biogenic,in-vitro HCABMN O[C@@H]1[C@@H](N2CCOCC2)[C@@H]2OC[C@@H](O2)[C@H]1NCc1ccc(OC(F)(F)F)cc1 ZINC000012483978 291187548 /nfs/dbraw/zinc/18/75/48/291187548.db2.gz WWBGNHDGNMTLLZ-OVYGPGRDSA-N 0 1 404.385 0.860 40 0 biogenic,in-vitro HCABMN CN(CCc1ccccn1)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1O ZINC000012489917 291175596 /nfs/dbraw/zinc/17/55/96/291175596.db2.gz QCDPYJXFVJNYCC-CSEOROSGSA-N 0 1 413.474 0.928 40 0 biogenic,in-vitro HCABMN CCN(CC)S(=O)(=O)N1CCC(C2CCN([C@@H]3CC(=O)NC3=O)CC2)CC1 ZINC000015084371 558720038 /nfs/dbraw/zinc/72/00/38/558720038.db2.gz DLVORPFHIKUMDW-MRXNPFEDSA-N 0 1 400.545 0.412 40 0 HCABMN CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]21c2cc(F)ccc2NC1=O ZINC000016025141 569026230 /nfs/dbraw/zinc/02/62/30/569026230.db2.gz LSIHBDZYFRHXHK-ZMGVQCICSA-N 0 1 402.426 0.610 40 0 HCABMN COc1cccc(/C=c2\[nH]c(=O)/c(=C/c3cccc(OC)c3OC)[nH]c2=O)c1OC ZINC000016997791 560861653 /nfs/dbraw/zinc/86/16/53/560861653.db2.gz GRCRPGMWRAADHV-NFLUSIDLSA-N 0 1 410.426 0.755 40 0 HCABMN COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)[O-])CC3)C2=O)c1 ZINC000018063861 560871116 /nfs/dbraw/zinc/87/11/16/560871116.db2.gz UBRKXWOEHTXDLZ-HNNXBMFYSA-N 0 1 418.402 0.688 40 0 HCABMN NC(=O)[C@@H]1CCCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)C1 ZINC000019292038 558864192 /nfs/dbraw/zinc/86/41/92/558864192.db2.gz KJOXXQXLUOOXKP-QGZVFWFLSA-N 0 1 415.538 0.873 40 0 HCABMN NC(=O)[C@H]1CCCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)C1 ZINC000019292039 558864225 /nfs/dbraw/zinc/86/42/25/558864225.db2.gz KJOXXQXLUOOXKP-KRWDZBQOSA-N 0 1 415.538 0.873 40 0 HCABMN O=C1CCOC[C@]2(CN(Cc3cnc(N4CCOCC4)nc3)C[C@H]2c2cccnc2)N1 ZINC000019340010 558871350 /nfs/dbraw/zinc/87/13/50/558871350.db2.gz JDQOTBAWWPXAIE-UGKGYDQZSA-N 0 1 424.505 0.583 40 0 HCABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(CCOCCO)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000019369923 559030932 /nfs/dbraw/zinc/03/09/32/559030932.db2.gz XVSALQNXXRYARZ-QJXBRNSWSA-N 0 1 422.566 0.898 40 0 HCABMN O=C(CCN1CCOCC1)N1CCC[C@@H](C2=Nc3ccccc3S(=O)(=O)N2)C1 ZINC000019375640 558881762 /nfs/dbraw/zinc/88/17/62/558881762.db2.gz JKKBBJWDLLPTMI-OAHLLOKOSA-N 0 1 406.508 0.969 40 0 HCABMN O=C(CCN1CCOCC1)N1CCC[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C1 ZINC000019375642 558881705 /nfs/dbraw/zinc/88/17/05/558881705.db2.gz JKKBBJWDLLPTMI-HNNXBMFYSA-N 0 1 406.508 0.969 40 0 HCABMN O=C(CN1CSCC1=O)N1CCC[C@@H](C2=Nc3ccccc3S(=O)(=O)N2)C1 ZINC000019375646 558881874 /nfs/dbraw/zinc/88/18/74/558881874.db2.gz CDWCSDLQKSPDOA-GFCCVEGCSA-N 0 1 408.505 0.780 40 0 HCABMN O=C(CN1CSCC1=O)N1CCC[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C1 ZINC000019375647 558881889 /nfs/dbraw/zinc/88/18/89/558881889.db2.gz CDWCSDLQKSPDOA-LBPRGKRZSA-N 0 1 408.505 0.780 40 0 HCABMN CC(C)[N@H+]1CCc2nc([C@@H]3CCCCN3C(=O)c3ccc(=O)n(C)n3)[n-]c(=O)c2C1 ZINC000019448171 558886936 /nfs/dbraw/zinc/88/69/36/558886936.db2.gz CUIBRNRZEIMTLK-KRWDZBQOSA-N 0 1 412.494 0.998 40 0 HCABMN CC(C)[N@@H+]1CCc2nc([C@@H]3CCCCN3C(=O)c3ccc(=O)n(C)n3)[n-]c(=O)c2C1 ZINC000019448171 558886934 /nfs/dbraw/zinc/88/69/34/558886934.db2.gz CUIBRNRZEIMTLK-KRWDZBQOSA-N 0 1 412.494 0.998 40 0 HCABMN CC(C)[N@H+]1CCc2nc([C@H]3CCCCN3C(=O)c3ccc(=O)n(C)n3)[n-]c(=O)c2C1 ZINC000019448173 558887153 /nfs/dbraw/zinc/88/71/53/558887153.db2.gz CUIBRNRZEIMTLK-QGZVFWFLSA-N 0 1 412.494 0.998 40 0 HCABMN CC(C)[N@@H+]1CCc2nc([C@H]3CCCCN3C(=O)c3ccc(=O)n(C)n3)[n-]c(=O)c2C1 ZINC000019448173 558887152 /nfs/dbraw/zinc/88/71/52/558887152.db2.gz CUIBRNRZEIMTLK-QGZVFWFLSA-N 0 1 412.494 0.998 40 0 HCABMN C[C@@H](CN1CCOCC1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 ZINC000019456215 558892041 /nfs/dbraw/zinc/89/20/41/558892041.db2.gz FZXONUZAVCKCMK-KRWDZBQOSA-N 0 1 414.506 0.718 40 0 HCABMN C[C@H](CN1CCOCC1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1 ZINC000019456217 558892139 /nfs/dbraw/zinc/89/21/39/558892139.db2.gz FZXONUZAVCKCMK-QGZVFWFLSA-N 0 1 414.506 0.718 40 0 HCABMN COc1cccc([C@@H]2C[NH2+]C[C@H]2c2cc(=O)[n-]c(N3CCn4c(CO)nnc4C3)n2)c1 ZINC000019566181 558925804 /nfs/dbraw/zinc/92/58/04/558925804.db2.gz QLUGMKJCNPRTNK-JKSUJKDBSA-N 0 1 423.477 0.765 40 0 HCABMN CN1CCN([C@@H](CNS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c2ccc(F)cc2)CC1 ZINC000019589809 558940656 /nfs/dbraw/zinc/94/06/56/558940656.db2.gz CJPLIGGDLAUJBU-SJORKVTESA-N 0 1 419.544 0.221 40 0 HCABMN CN1CCN([C@H](CNS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c2ccc(F)cc2)CC1 ZINC000019589810 558940589 /nfs/dbraw/zinc/94/05/89/558940589.db2.gz CJPLIGGDLAUJBU-IAGOWNOFSA-N 0 1 419.544 0.221 40 0 HCABMN CN1CCN([C@@H](CNS(=O)(=O)[C@H]2CCS(=O)(=O)C2)c2ccc(F)cc2)CC1 ZINC000019589811 558940548 /nfs/dbraw/zinc/94/05/48/558940548.db2.gz CJPLIGGDLAUJBU-IRXDYDNUSA-N 0 1 419.544 0.221 40 0 HCABMN CN1CCN([C@H](CNS(=O)(=O)[C@H]2CCS(=O)(=O)C2)c2ccc(F)cc2)CC1 ZINC000019589812 558940620 /nfs/dbraw/zinc/94/06/20/558940620.db2.gz CJPLIGGDLAUJBU-DLBZAZTESA-N 0 1 419.544 0.221 40 0 HCABMN Cn1c(=O)cc(NC(=O)CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)n(C)c1=O ZINC000019657795 558949999 /nfs/dbraw/zinc/94/99/99/558949999.db2.gz JFHIKXQMKITONN-AWEZNQCLSA-N 0 1 410.478 0.854 40 0 HCABMN Cn1c(=O)cc(NC(=O)CN2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)n(C)c1=O ZINC000019657797 558949821 /nfs/dbraw/zinc/94/98/21/558949821.db2.gz JFHIKXQMKITONN-CQSZACIVSA-N 0 1 410.478 0.854 40 0 HCABMN Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)n[nH]2)cc1 ZINC000019666489 558956257 /nfs/dbraw/zinc/95/62/57/558956257.db2.gz DLQXYPAPFINJIM-UHFFFAOYSA-N 0 1 419.507 0.720 40 0 HCABMN O=C(CN1CCCC1)NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1 ZINC000019697758 558965573 /nfs/dbraw/zinc/96/55/73/558965573.db2.gz YRXUIRJFAUUHBY-UHFFFAOYSA-N 0 1 416.526 0.304 40 0 HCABMN CC(=O)N1CCc2nc([C@@H]3CCCN(C)C3)nc(N3CCC(C(N)=O)CC3)c2C1 ZINC000019711287 558973437 /nfs/dbraw/zinc/97/34/37/558973437.db2.gz IRYLFDNBPUEJPP-MRXNPFEDSA-N 0 1 400.527 0.892 40 0 HCABMN CC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(N3CCC(C(N)=O)CC3)c2C1 ZINC000019711288 558973428 /nfs/dbraw/zinc/97/34/28/558973428.db2.gz IRYLFDNBPUEJPP-INIZCTEOSA-N 0 1 400.527 0.892 40 0 HCABMN Cn1cc(S(=O)(=O)[N-][C@@H](CC[NH+]2CCCCC2)c2ccccc2)c(=O)n(C)c1=O ZINC000019715965 558977333 /nfs/dbraw/zinc/97/73/33/558977333.db2.gz FFKNMUYQENWTTM-KRWDZBQOSA-N 0 1 420.535 0.980 40 0 HCABMN Cn1cc(S(=O)(=O)[N-][C@H](CC[NH+]2CCCCC2)c2ccccc2)c(=O)n(C)c1=O ZINC000019715966 558977255 /nfs/dbraw/zinc/97/72/55/558977255.db2.gz FFKNMUYQENWTTM-QGZVFWFLSA-N 0 1 420.535 0.980 40 0 HCABMN C[C@@H](CN1CCOCC1)C(=O)N1CC(C(=O)N2CCN(c3ccccc3)CC2)C1 ZINC000019748686 558267989 /nfs/dbraw/zinc/26/79/89/558267989.db2.gz DQTTWDVGRLRSSB-SFHVURJKSA-N 0 1 400.523 0.762 40 0 HCABMN C[C@H](CN1CCOCC1)C(=O)N1CC(C(=O)N2CCN(c3ccccc3)CC2)C1 ZINC000019748687 558267924 /nfs/dbraw/zinc/26/79/24/558267924.db2.gz DQTTWDVGRLRSSB-GOSISDBHSA-N 0 1 400.523 0.762 40 0 HCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2)CC1 ZINC000019818622 521674128 /nfs/dbraw/zinc/67/41/28/521674128.db2.gz ITGAUXCXBWOPSG-KRWDZBQOSA-N 0 1 421.929 0.633 40 0 HCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2)CC1 ZINC000019818623 558288838 /nfs/dbraw/zinc/28/88/38/558288838.db2.gz ITGAUXCXBWOPSG-QGZVFWFLSA-N 0 1 421.929 0.633 40 0 HCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000019820990 558290570 /nfs/dbraw/zinc/29/05/70/558290570.db2.gz WMCGDUFMSGTNAR-IBGZPJMESA-N 0 1 415.538 0.597 40 0 HCABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(C)cc(C)c2)CC1 ZINC000019820992 558290545 /nfs/dbraw/zinc/29/05/45/558290545.db2.gz WMCGDUFMSGTNAR-LJQANCHMSA-N 0 1 415.538 0.597 40 0 HCABMN CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(CC)CC1 ZINC000019961853 558315795 /nfs/dbraw/zinc/31/57/95/558315795.db2.gz CSYHNYMEODNGSY-IBGZPJMESA-N 0 1 415.538 0.542 40 0 HCABMN CCc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(CC)CC1 ZINC000019961858 558315780 /nfs/dbraw/zinc/31/57/80/558315780.db2.gz CSYHNYMEODNGSY-LJQANCHMSA-N 0 1 415.538 0.542 40 0 HCABMN C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000020412623 560883976 /nfs/dbraw/zinc/88/39/76/560883976.db2.gz XVSALQNXXRYARZ-OGYFQOAPSA-N 0 1 422.566 0.898 40 0 HCABMN COc1cc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCCCC2)cc(OC)c1 ZINC000020465721 575367997 /nfs/dbraw/zinc/36/79/97/575367997.db2.gz NYLLXJLZGMTVDI-YDZRNGNQSA-N 0 1 409.483 0.800 40 0 biogenic,in-vitro HCABMN CN(CCc1ccccn1)[C@H]1[C@@H](CNS(=O)(=O)c2ccccc2)O[C@@H](CO)[C@H]1O ZINC000020465872 575368585 /nfs/dbraw/zinc/36/85/85/575368585.db2.gz NMBDAMIPOVJFTH-FUMNGEBKSA-N 0 1 421.519 0.024 40 0 biogenic,in-vitro 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