smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)C(=N)NS(=O)(=O)c1cc(C(=O)C(C(=O)c2cc(F)ccc2F)=C2Nc3ccccc3N2)ccc1F ZINC000117757020 1066886902 /nfs/dbraw/zinc/88/69/02/1066886902.db2.gz CWNLBPBIFALUQD-GFCCVEGCSA-N 0 0 544.511 3.555 20 30 KHEDRN COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C#N)c1=O ZINC000514290988 1066328603 /nfs/dbraw/zinc/32/86/03/1066328603.db2.gz CGXRUBBGDHARAK-UHFFFAOYSA-N 0 0 521.589 3.590 20 30 KHEDRN C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000514291058 1066328893 /nfs/dbraw/zinc/32/88/93/1066328893.db2.gz COKMHMZIGRJCAX-NRFANRHFSA-N 0 0 612.753 3.977 20 30 KHEDRN C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000514291062 1066328576 /nfs/dbraw/zinc/32/85/76/1066328576.db2.gz COKMHMZIGRJCAX-OAQYLSRUSA-N 0 0 612.753 3.977 20 30 KHEDRN CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 ZINC000514291193 1066361148 /nfs/dbraw/zinc/36/11/48/1066361148.db2.gz APCXJQMUXQJQDP-UHFFFAOYSA-N 0 0 501.630 3.715 20 30 KHEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291436 1066365027 /nfs/dbraw/zinc/36/50/27/1066365027.db2.gz GAEZSKGYOSHVPU-FQEVSTJZSA-N 0 0 683.278 3.955 20 30 KHEDRN C=CCn1c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Cl)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291442 1066365128 /nfs/dbraw/zinc/36/51/28/1066365128.db2.gz GAEZSKGYOSHVPU-HXUWFJFHSA-N 0 0 683.278 3.955 20 30 KHEDRN C=CCn1c(SCC(=O)c2cc(C)n([C@@H](C)COC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291767 1066363485 /nfs/dbraw/zinc/36/34/85/1066363485.db2.gz IFPVTQPNJYQYRF-FQEVSTJZSA-N 0 0 573.741 3.753 20 30 KHEDRN C=CCn1c(SCC(=O)c2cc(C)n([C@H](C)COC)c2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514291768 1066363611 /nfs/dbraw/zinc/36/36/11/1066363611.db2.gz IFPVTQPNJYQYRF-HXUWFJFHSA-N 0 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CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c([N+](=O)[O-])c1 ZINC000514292504 1066334442 /nfs/dbraw/zinc/33/44/42/1066334442.db2.gz LICKTYKBYYMVBK-UHFFFAOYSA-N 0 0 506.606 3.845 20 30 KHEDRN CCOc1ccc(N(CCC#N)C(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2CCCOC)cc1 ZINC000514292569 1066333750 /nfs/dbraw/zinc/33/37/50/1066333750.db2.gz OCBUTBULFQOKII-UHFFFAOYSA-N 0 0 538.626 3.657 20 30 KHEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292628 1066334401 /nfs/dbraw/zinc/33/44/01/1066334401.db2.gz OQVICDXZOKAQJS-FQEVSTJZSA-N 0 0 620.823 3.968 20 30 KHEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292631 1066334331 /nfs/dbraw/zinc/33/43/31/1066334331.db2.gz OQVICDXZOKAQJS-HXUWFJFHSA-N 0 0 620.823 3.968 20 30 KHEDRN C=CCN(C(=O)C1CCN(S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)CC1)c1nc2c(s1)CCCC2 ZINC000514292661 1066333270 /nfs/dbraw/zinc/33/32/70/1066333270.db2.gz NNYGDGHVTGXRJM-UHFFFAOYSA-N 0 0 581.738 3.585 20 30 KHEDRN C=CCn1c(SC[C@H](O)COCc2ccc(OC)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292781 1066333335 /nfs/dbraw/zinc/33/33/35/1066333335.db2.gz MUHURFRDTXKXHI-JOCHJYFZSA-N 0 0 546.715 3.840 20 30 KHEDRN C=CCn1c(SC[C@@H](O)COCc2ccc(OC)cc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292782 1066333253 /nfs/dbraw/zinc/33/32/53/1066333253.db2.gz MUHURFRDTXKXHI-QFIPXVFZSA-N 0 0 546.715 3.840 20 30 KHEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)C3(C#N)CCCCC3)n2[C@@H](C)COC)c1 ZINC000514292820 1066332629 /nfs/dbraw/zinc/33/26/29/1066332629.db2.gz MPXAYLCAOHXFSZ-FQEVSTJZSA-N 0 0 562.762 3.960 20 30 KHEDRN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(C)C3(C#N)CCCCC3)n2[C@H](C)COC)c1 ZINC000514292825 1066332906 /nfs/dbraw/zinc/33/29/06/1066332906.db2.gz MPXAYLCAOHXFSZ-HXUWFJFHSA-N 0 0 562.762 3.960 20 30 KHEDRN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1)CCC3 ZINC000514292848 1066332814 /nfs/dbraw/zinc/33/28/14/1066332814.db2.gz ORJGSRZKDGAMJN-KRWDZBQOSA-N 0 0 521.730 3.573 20 30 KHEDRN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1)CCC3 ZINC000514292850 1066332690 /nfs/dbraw/zinc/33/26/90/1066332690.db2.gz ORJGSRZKDGAMJN-QGZVFWFLSA-N 0 0 521.730 3.573 20 30 KHEDRN C=CCn1c(SCC(=O)N(CCCC)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2cc(Cl)ccc2c1=O ZINC000514292865 1066332366 /nfs/dbraw/zinc/33/23/66/1066332366.db2.gz NGIIHOXTFWFXAA-UHFFFAOYSA-N 0 0 547.081 3.662 20 30 KHEDRN C=CCn1c(S[C@@H](C)C(=O)N2CCC(C)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292899 1066332105 /nfs/dbraw/zinc/33/21/05/1066332105.db2.gz PVTDOQGMFFTKMT-IBGZPJMESA-N 0 0 505.710 3.901 20 30 KHEDRN C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 ZINC000514292903 1066332921 /nfs/dbraw/zinc/33/29/21/1066332921.db2.gz PVTDOQGMFFTKMT-LJQANCHMSA-N 0 0 505.710 3.901 20 30 KHEDRN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N(CC)CC ZINC000514292905 1066332734 /nfs/dbraw/zinc/33/27/34/1066332734.db2.gz PWXZSWQBOYCLCT-UHFFFAOYSA-N 0 0 618.757 3.780 20 30 KHEDRN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514292922 1066332891 /nfs/dbraw/zinc/33/28/91/1066332891.db2.gz PIPILVJOYWLGLA-JOCHJYFZSA-N 0 0 662.860 3.610 20 30 KHEDRN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514292930 1066332763 /nfs/dbraw/zinc/33/27/63/1066332763.db2.gz PIPILVJOYWLGLA-QFIPXVFZSA-N 0 0 662.860 3.610 20 30 KHEDRN C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293063 1066331975 /nfs/dbraw/zinc/33/19/75/1066331975.db2.gz RFAASUNDKMXNLX-UHFFFAOYSA-N 0 0 570.722 3.643 20 30 KHEDRN C=CCn1c(SCC(=O)N(CCC#N)c2ccc(OCC)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000514293251 1066330133 /nfs/dbraw/zinc/33/01/33/1066330133.db2.gz SSPYVTVLHMOQHO-UHFFFAOYSA-N 0 0 596.735 3.590 20 30 KHEDRN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@@H](C)c1ccccc1 ZINC000514293255 1066330615 /nfs/dbraw/zinc/33/06/15/1066330615.db2.gz 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/nfs/dbraw/zinc/33/48/85/1066334885.db2.gz YKUAYZRZHRHGJK-SFHVURJKSA-N 0 0 535.688 3.886 20 30 KHEDRN N#CCC[C@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 ZINC000514293871 1066335220 /nfs/dbraw/zinc/33/52/20/1066335220.db2.gz ZGNGVPNCNCBGKR-GOSISDBHSA-N 0 0 500.650 3.617 20 30 KHEDRN N#CCC[C@@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 ZINC000514293877 1066335425 /nfs/dbraw/zinc/33/54/25/1066335425.db2.gz ZGNGVPNCNCBGKR-SFHVURJKSA-N 0 0 500.650 3.617 20 30 KHEDRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000514295097 1066340409 /nfs/dbraw/zinc/34/04/09/1066340409.db2.gz ANRABEXGPWYASF-DHIUTWEWSA-N 0 0 586.654 3.895 20 30 KHEDRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000514295101 1066340110 /nfs/dbraw/zinc/34/01/10/1066340110.db2.gz ANRABEXGPWYASF-GOTSBHOMSA-N 0 0 586.654 3.895 20 30 KHEDRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000514295103 1066340388 /nfs/dbraw/zinc/34/03/88/1066340388.db2.gz ANRABEXGPWYASF-PKTZIBPZSA-N 0 0 586.654 3.895 20 30 KHEDRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1 ZINC000514295105 1066340230 /nfs/dbraw/zinc/34/02/30/1066340230.db2.gz ANRABEXGPWYASF-XZOQPEGZSA-N 0 0 586.654 3.895 20 30 KHEDRN COc1ccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(C[C@@H]3CCCO3)c2=O)cc1OCc1ccccc1 ZINC000514295447 1066345854 /nfs/dbraw/zinc/34/58/54/1066345854.db2.gz BERWFOQVBWKHQT-DEOSSOPVSA-N 0 0 583.714 3.546 20 30 KHEDRN COc1ccc(C=c2sc(=C(C#N)c3nnc4n3CCCCC4)n(C[C@H]3CCCO3)c2=O)cc1OCc1ccccc1 ZINC000514295454 1066345836 /nfs/dbraw/zinc/34/58/36/1066345836.db2.gz BERWFOQVBWKHQT-XMMPIXPASA-N 0 0 583.714 3.546 20 30 KHEDRN CCc1cccc(CC)c1NC(=O)C(C#N)=c1sc(=Cc2ccc(OC(F)F)c(OC)c2)c(=O)n1C[C@@H]1CCCO1 ZINC000514296043 1066344297 /nfs/dbraw/zinc/34/42/97/1066344297.db2.gz 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