smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2c(nc3ccccc3c2Nc2ccc(NS(C)(=O)=O)cc2)c1C ZINC000026845741 563037626 /nfs/dbraw/zinc/03/76/26/563037626.db2.gz VIKMFPQZENOURY-UHFFFAOYSA-N 0 3 434.521 4.770 1 10 IJCFHN COc1cccc(-c2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4cccc(OC)c4[O-])C3)cc2)c1 ZINC000012584339 562982821 /nfs/dbraw/zinc/98/28/21/562982821.db2.gz BYUUJDOASIWKKZ-JOCHJYFZSA-N 0 3 446.547 4.927 1 10 IJCFHN COc1cccc(-c2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4cccc(OC)c4[O-])C3)cc2)c1 ZINC000012584339 562982822 /nfs/dbraw/zinc/98/28/22/562982822.db2.gz BYUUJDOASIWKKZ-JOCHJYFZSA-N 0 3 446.547 4.927 1 10 IJCFHN CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)[C@H]1CCCN1Cc1cccc(F)c1[O-] ZINC000028564582 563057789 /nfs/dbraw/zinc/05/77/89/563057789.db2.gz JKMQBGLZDUBJJR-JWQCQUIFSA-N 0 3 436.571 4.621 1 10 IJCFHN CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCC[N@@H+]1Cc1cccc(F)c1[O-] ZINC000028564582 563057791 /nfs/dbraw/zinc/05/77/91/563057791.db2.gz JKMQBGLZDUBJJR-JWQCQUIFSA-N 0 3 436.571 4.621 1 10 IJCFHN CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCC[N@H+]1Cc1cccc(F)c1[O-] ZINC000028564582 563057793 /nfs/dbraw/zinc/05/77/93/563057793.db2.gz JKMQBGLZDUBJJR-JWQCQUIFSA-N 0 3 436.571 4.621 1 10 IJCFHN COc1ccc(N(CCN2CCN(CCCc3ccccc3)CC2)Cc2ccccc2)cc1 ZINC000022925649 563025942 /nfs/dbraw/zinc/02/59/42/563025942.db2.gz HDPHOPOIGUJUKC-UHFFFAOYSA-N 0 3 443.635 4.952 1 10 IJCFHN O=C(CNCc1ccccc1)N[C@@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O ZINC000040917827 563111632 /nfs/dbraw/zinc/11/16/32/563111632.db2.gz BDBGRVUQOOZVBJ-QHCPKHFHSA-N 0 3 449.913 4.728 1 10 IJCFHN COc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027724426 563045942 /nfs/dbraw/zinc/04/59/42/563045942.db2.gz HUOORMJGTGOSEM-UHFFFAOYSA-N 0 3 436.537 4.578 1 10 IJCFHN CN(C)c1ccc(CN2CC[C@H](CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045192833 563124005 /nfs/dbraw/zinc/12/40/05/563124005.db2.gz QIMRZWDGNJUPNF-LJQANCHMSA-N 0 3 437.584 4.872 1 10 IJCFHN Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000013582464 562994766 /nfs/dbraw/zinc/99/47/66/562994766.db2.gz HAZSMOOIQWLRTO-UHFFFAOYSA-N 0 3 425.960 4.737 1 10 IJCFHN CC(C)N(CCOc1cc2oc3c(c2cc1Cl)C(=O)c1cccnc1C3=O)C(C)C ZINC000028713999 563063259 /nfs/dbraw/zinc/06/32/59/563063259.db2.gz TZWKRWADOOFEEP-UHFFFAOYSA-N 0 3 426.900 4.754 1 10 IJCFHN COc1ccc(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 ZINC000013586554 562995329 /nfs/dbraw/zinc/99/53/29/562995329.db2.gz IFTRKYHKXORNDG-SANMLTNESA-N 0 3 435.612 4.571 1 10 IJCFHN COc1cc(N(C(C)=O)S(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)cccc21 ZINC000026837825 563037435 /nfs/dbraw/zinc/03/74/35/563037435.db2.gz PTMGJFHXKCIHFG-UHFFFAOYSA-N 0 3 449.532 4.761 1 10 IJCFHN COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)NCc3ccccc3)c2c1 ZINC000026637690 563034293 /nfs/dbraw/zinc/03/42/93/563034293.db2.gz OTXFORIDNRCPAX-UHFFFAOYSA-N 0 3 434.927 4.961 1 10 IJCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c3c(ccc21)O[C@@H](C)C3 ZINC000026844360 563037628 /nfs/dbraw/zinc/03/76/28/563037628.db2.gz ZKXFVORCKOEIEP-AWEZNQCLSA-N 0 3 449.532 4.835 1 10 IJCFHN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(OC)cc2nc2c(C)cccc21 ZINC000029476387 563080895 /nfs/dbraw/zinc/08/08/95/563080895.db2.gz CPNISSYUUJJPRR-UHFFFAOYSA-N 0 3 436.537 4.862 1 10 IJCFHN CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc32)cc1 ZINC000026842340 563037494 /nfs/dbraw/zinc/03/74/94/563037494.db2.gz SWPICRJGDWAOAU-UHFFFAOYSA-N 0 3 434.521 4.852 1 10 IJCFHN COc1cccc(-c2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4cccc(OC)c4[O-])C3)cc2)c1 ZINC000012584345 562982814 /nfs/dbraw/zinc/98/28/14/562982814.db2.gz BYUUJDOASIWKKZ-QFIPXVFZSA-N 0 3 446.547 4.927 1 10 IJCFHN COc1cccc(-c2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4cccc(OC)c4[O-])C3)cc2)c1 ZINC000012584345 562982815 /nfs/dbraw/zinc/98/28/15/562982815.db2.gz BYUUJDOASIWKKZ-QFIPXVFZSA-N 0 3 446.547 4.927 1 10 IJCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C)c(C)c(N)cc21 ZINC000026842788 563037505 /nfs/dbraw/zinc/03/75/05/563037505.db2.gz FIXYQRADILMUKV-UHFFFAOYSA-N 0 3 436.537 4.711 1 10 IJCFHN CCC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026844779 563037634 /nfs/dbraw/zinc/03/76/34/563037634.db2.gz JLDRJBKWKCCLSW-UHFFFAOYSA-N 0 3 434.521 4.852 1 10 IJCFHN CC(C)N1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607743 562997571 /nfs/dbraw/zinc/99/75/71/562997571.db2.gz YLNWZYQQSWHFOP-MUUNZHRXSA-N 0 3 443.591 4.780 1 10 IJCFHN CC(C)N1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607740 562997640 /nfs/dbraw/zinc/99/76/40/562997640.db2.gz YLNWZYQQSWHFOP-NDEPHWFRSA-N 0 3 443.591 4.780 1 10 IJCFHN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c3c(ccc21)O[C@H](C)C3 ZINC000026844353 563037607 /nfs/dbraw/zinc/03/76/07/563037607.db2.gz ZKXFVORCKOEIEP-CQSZACIVSA-N 0 3 449.532 4.835 1 10 IJCFHN Nc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029567080 563082646 /nfs/dbraw/zinc/08/26/46/563082646.db2.gz AEZRBBDSRJSDKA-UHFFFAOYSA-N 0 3 443.570 4.925 1 10 IJCFHN COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2 ZINC000040913649 563111094 /nfs/dbraw/zinc/11/10/94/563111094.db2.gz GGQMUXQOMIDATF-UHFFFAOYSA-N 0 3 446.551 4.531 1 10 IJCFHN CCCCC[C@H](O)C[C@@H](CCc1cc(C[NH2+]C)c([O-])c(OC2CCCC2)c1)OC(C)=O ZINC000085627653 291389495 /nfs/dbraw/zinc/38/94/95/291389495.db2.gz FPJQBMWNNHVTJY-JTHBVZDNSA-N 0 3 435.605 4.629 1 10 biogenic,in-vitro IJCFHN CC(=O)OCc1cc(Nc2c3ccccc3nc3ccccc32)cc(NS(C)(=O)=O)c1 ZINC000026962898 563038351 /nfs/dbraw/zinc/03/83/51/563038351.db2.gz ACBBBWNWACUCRW-UHFFFAOYSA-N 0 3 435.505 4.566 1 10 IJCFHN CCN1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587758 562995783 /nfs/dbraw/zinc/99/57/83/562995783.db2.gz STCLFNAVEWVKTF-GDLZYMKVSA-N 0 3 438.571 4.917 1 10 IJCFHN COc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1cccc([N-]S(C)(=O)=O)c1OC ZINC000026941222 563038009 /nfs/dbraw/zinc/03/80/09/563038009.db2.gz GFCUTGCNXAMUGI-UHFFFAOYSA-N 0 3 437.521 4.829 1 10 IJCFHN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccc(O)c(O)c2CC[C@@H]1N1CCCC1 ZINC000027847748 563047282 /nfs/dbraw/zinc/04/72/82/563047282.db2.gz FHTQNQAHOUQYAE-UGKGYDQZSA-N 0 3 449.378 4.557 1 10 IJCFHN O=C(CNCc1ccccc1)N[C@H](c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O ZINC000040917828 563111661 /nfs/dbraw/zinc/11/16/61/563111661.db2.gz BDBGRVUQOOZVBJ-HSZRJFAPSA-N 0 3 449.913 4.728 1 10 IJCFHN CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(OC)cc3)CC2)o1 ZINC000053295981 563141837 /nfs/dbraw/zinc/14/18/37/563141837.db2.gz VBSCODBERNHXCI-UHFFFAOYSA-N 0 3 448.611 4.605 1 10 IJCFHN CC(=O)Nc1ccc2c(c1)nc1c(C)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026851747 563037799 /nfs/dbraw/zinc/03/77/99/563037799.db2.gz GVSZCDATPDUERA-UHFFFAOYSA-N 0 3 434.521 4.770 1 10 IJCFHN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3ccc(=O)n4C)C(C)(C)C2)n1 ZINC000064573761 563156515 /nfs/dbraw/zinc/15/65/15/563156515.db2.gz JQWQLAFJHNYDAM-UHFFFAOYSA-N 0 3 440.591 4.538 1 10 IJCFHN COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2CCc2ccccc2)cc(OC)c1OC ZINC000013760857 563005057 /nfs/dbraw/zinc/00/50/57/563005057.db2.gz DOKVQAIXMDCDFS-QFIPXVFZSA-N 0 3 449.547 4.508 1 10 IJCFHN [O-]c1ccc2c(ccc([O-])c2C[NH2+]CCc2ccccc2)c1C[NH2+]CCc1ccccc1 ZINC000045189804 563123316 /nfs/dbraw/zinc/12/33/16/563123316.db2.gz WYEBAWBAENKUOC-UHFFFAOYSA-N 0 3 426.560 4.916 1 10 IJCFHN Cc1ccc([C@H](NC(=O)CNCc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899969 563110932 /nfs/dbraw/zinc/11/09/32/563110932.db2.gz ASSYCVVNEVZBNE-DEOSSOPVSA-N 0 3 445.950 4.898 1 10 IJCFHN COc1cccc(-c2ccc(C(=O)NC3CCN(Cc4ccc(N(C)C)cc4)CC3)s2)c1 ZINC000045228744 563125759 /nfs/dbraw/zinc/12/57/59/563125759.db2.gz KVIFTVBSTRQKJN-UHFFFAOYSA-N 0 3 449.620 4.884 1 10 IJCFHN COc1ccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 ZINC000013586553 562995339 /nfs/dbraw/zinc/99/53/39/562995339.db2.gz IFTRKYHKXORNDG-AREMUKBSSA-N 0 3 435.612 4.571 1 10 IJCFHN CCN1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587759 562995779 /nfs/dbraw/zinc/99/57/79/562995779.db2.gz STCLFNAVEWVKTF-LJAQVGFWSA-N 0 3 438.571 4.917 1 10 IJCFHN COc1ccc([C@H](c2c([O-])ccc3ccccc32)[NH+]2CCC(OC(C)=O)CC2)cc1OC ZINC000072179833 563166658 /nfs/dbraw/zinc/16/66/58/563166658.db2.gz KVSFJVOQWLNOGF-AREMUKBSSA-N 0 3 435.520 4.680 1 10 IJCFHN COc1cc(C[C@@H]2c3cc(O)c(O)cc3CCN2CCc2ccccc2)cc(OC)c1OC ZINC000013760858 563005020 /nfs/dbraw/zinc/00/50/20/563005020.db2.gz DOKVQAIXMDCDFS-JOCHJYFZSA-N 0 3 449.547 4.508 1 10 IJCFHN COc1ccc([C@@H](c2c([O-])ccc3ccccc32)[NH+]2CCC(OC(C)=O)CC2)cc1OC ZINC000072179832 563166661 /nfs/dbraw/zinc/16/66/61/563166661.db2.gz KVSFJVOQWLNOGF-SANMLTNESA-N 0 3 435.520 4.680 1 10 IJCFHN OCc1ncn(CCCc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)c1CO ZINC000027525308 563043198 /nfs/dbraw/zinc/04/31/98/563043198.db2.gz KIBXHYYAVYBZLQ-UHFFFAOYSA-N 0 3 438.531 4.946 1 10 IJCFHN CN(C)c1ccc(CN2CC[C@@H](CNC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045192836 563123995 /nfs/dbraw/zinc/12/39/95/563123995.db2.gz QIMRZWDGNJUPNF-IBGZPJMESA-N 0 3 437.584 4.872 1 10 IJCFHN CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cc(O)c(O)cc2CC[C@@H]1N1CCCC1 ZINC000000607378 562918793 /nfs/dbraw/zinc/91/87/93/562918793.db2.gz PEZBKNYRYXUEGF-CVDCTZTESA-N 0 3 449.378 4.557 1 10 IJCFHN CC(=O)Nc1ccc2c(c1)nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1C ZINC000026847348 563037630 /nfs/dbraw/zinc/03/76/30/563037630.db2.gz RPCAASDZLMEREY-UHFFFAOYSA-N 0 3 434.521 4.770 1 10 IJCFHN Cc1ccc([C@@H](NC(=O)CNCc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040899971 563110918 /nfs/dbraw/zinc/11/09/18/563110918.db2.gz ASSYCVVNEVZBNE-XMMPIXPASA-N 0 3 445.950 4.898 1 10 IJCFHN