smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN1CC(=O)N[C@H]1c1cc(Cl)cc(Cl)c1[O-] ZINC000077475436 398905443 /nfs/dbraw/zinc/90/54/43/398905443.db2.gz ALCCYFMOVWJTEA-CYBMUJFWSA-N -1 0 303.189 2.930 20 10 DFCDRM COCc1nc(CN[C@H](C)c2cc([N+](=O)[O-])ccc2[O-])cs1 ZINC000290011840 426679473 /nfs/dbraw/zinc/67/94/73/426679473.db2.gz ZWSQSVGCEPKJEV-SECBINFHSA-N -1 0 323.374 2.754 20 10 DFCDRM Cc1cc(C(=O)N2CCC[C@@H]2C(=O)[O-])c(C)n1-c1ccccc1 ZINC000237691079 426695196 /nfs/dbraw/zinc/69/51/96/426695196.db2.gz GLYKTKIKFYPYQS-MRXNPFEDSA-N -1 0 312.369 2.783 20 10 DFCDRM Cn1cnnc1C[NH2+][C@H](CCc1ccccc1)c1ccccc1O ZINC000293601010 427376546 /nfs/dbraw/zinc/37/65/46/427376546.db2.gz GBGIYAVADILDIG-QGZVFWFLSA-N -1 0 322.412 2.984 20 10 DFCDRM Cc1cc(C(=O)CN(C)CC(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000263572860 427523005 /nfs/dbraw/zinc/52/30/05/427523005.db2.gz LNRSDBVSDUMEEL-UHFFFAOYSA-N -1 0 314.385 2.602 20 10 DFCDRM [O-]c1cc(F)c(Cl)cc1CN1CCO[C@]2(CCCOC2)C1 ZINC000294718577 427649926 /nfs/dbraw/zinc/64/99/26/427649926.db2.gz PGZPKYJYCNAHCM-OAHLLOKOSA-N -1 0 315.772 2.566 20 10 DFCDRM C[C@@H]1OCC[C@@]12CN(Cc1cc(Cl)c(F)cc1[O-])CCO2 ZINC000294733589 278060050 /nfs/dbraw/zinc/06/00/50/278060050.db2.gz QGCCYSAPTLTSHG-ZUZCIYMTSA-N -1 0 315.772 2.565 20 10 DFCDRM C[C@H]1c2nncn2CCN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000276838065 300718100 /nfs/dbraw/zinc/71/81/00/300718100.db2.gz RZQIOMZRUCJLBL-QMMMGPOBSA-N -1 0 313.188 2.867 20 10 DFCDRM Cc1cc(F)cc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000533204650 301190906 /nfs/dbraw/zinc/19/09/06/301190906.db2.gz DRMZXSHICXCCOP-UHFFFAOYSA-N -1 0 323.374 2.940 20 10 DFCDRM Cn1nc(C2CCCC2)cc1NC(=O)c1c(F)ccc(O)c1[O-] ZINC000276553015 334081548 /nfs/dbraw/zinc/08/15/48/334081548.db2.gz HYOCAZZLXLBOEP-UHFFFAOYSA-N -1 0 319.336 2.880 20 10 DFCDRM Cc1n[nH]c(C)c1[C@H]1COCCN1Cc1cccc(Cl)c1[O-] ZINC000375016275 337001728 /nfs/dbraw/zinc/00/17/28/337001728.db2.gz DUOSFTNRPROJDH-CQSZACIVSA-N -1 0 321.808 2.959 20 10 DFCDRM Cc1ccc(C(=O)N[C@@H]2CCOc3ccc(F)cc32)c(O)c1O ZINC000182414996 337188358 /nfs/dbraw/zinc/18/83/58/337188358.db2.gz VYVAABYBQOAOBC-CYBMUJFWSA-N -1 0 317.316 2.799 20 10 DFCDRM CC[C@@H]([NH2+]Cc1nnc2n1CCCCC2)c1ccccc1O ZINC000183315239 337192831 /nfs/dbraw/zinc/19/28/31/337192831.db2.gz CIMXDHORYFWAQB-CQSZACIVSA-N -1 0 300.406 2.951 20 10 DFCDRM COC[C@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@H](C)O1 ZINC000188337154 522869908 /nfs/dbraw/zinc/86/99/08/522869908.db2.gz ZEJAIBGVMCGEJH-BXKDBHETSA-N -1 0 320.216 2.935 20 10 DFCDRM CO[C@@H]1C[C@@H](c2nc(C)no2)N(Cc2cccc(Cl)c2[O-])C1 ZINC000190151595 523762069 /nfs/dbraw/zinc/76/20/69/523762069.db2.gz HQBLEJZSGYURIC-YPMHNXCESA-N -1 0 323.780 2.699 20 10 DFCDRM COC[C@H]1CCCN(c2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000322522275 600611047 /nfs/dbraw/zinc/61/10/47/600611047.db2.gz MIXGVCMUOJLNHV-VGVVRCBHSA-N -1 0 320.345 2.555 20 10 DFCDRM CN(C)c1ccc([C@H](CNC(=O)[O-])NC(=O)OC(C)(C)C)cc1 ZINC000830634732 600899970 /nfs/dbraw/zinc/89/99/70/600899970.db2.gz AGHGEFVVTOUAEL-ZDUSSCGKSA-N -1 0 323.393 2.586 20 10 DFCDRM Cc1cc(N(C)C)ccc1CNC(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000832887863 600956454 /nfs/dbraw/zinc/95/64/54/600956454.db2.gz AGFFLIDQMSQWLU-UONOGXRCSA-N -1 0 318.417 2.568 20 10 DFCDRM CN(C)c1ccc2c(c1)OCCN2Cc1cccc(C(=O)[O-])c1 ZINC000830644198 601045762 /nfs/dbraw/zinc/04/57/62/601045762.db2.gz UYRPQEBKXFDEQH-UHFFFAOYSA-N -1 0 312.369 2.850 20 10 DFCDRM Cc1cc(C(=O)NCC(=O)[O-])c(C)n1-c1cc(C)cc(C)c1 ZINC000237845821 601277694 /nfs/dbraw/zinc/27/76/94/601277694.db2.gz LUISFKNTPKKJNW-UHFFFAOYSA-N -1 0 300.358 2.525 20 10 DFCDRM CCc1oc(C(=O)[O-])cc1COc1cc(C=O)ccc1[N+](=O)[O-] ZINC000830394733 601406525 /nfs/dbraw/zinc/40/65/25/601406525.db2.gz LBGIXVOFZWFEAV-UHFFFAOYSA-N -1 0 319.269 2.840 20 10 DFCDRM C/C(=C\COC(=O)c1cc(C)n(-c2ccccn2)c1C)C(=O)[O-] ZINC000825769149 601415097 /nfs/dbraw/zinc/41/50/97/601415097.db2.gz JGHLYCCARUIOOM-YRNVUSSQSA-N -1 0 314.341 2.677 20 10 DFCDRM CCOC[C@H]1CCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000829989520 601434318 /nfs/dbraw/zinc/43/43/18/601434318.db2.gz GRAHPDWEIRZCJA-BPJJOFIESA-N -1 0 320.345 2.555 20 10 DFCDRM C[C@H](CC(=O)[O-])C(=O)NCc1ccc(N2CCC(C)CC2)cc1 ZINC000828302286 602154695 /nfs/dbraw/zinc/15/46/95/602154695.db2.gz FROJEUVMAYZCGV-CQSZACIVSA-N -1 0 318.417 2.650 20 10 DFCDRM CN(Cc1ccccc1O)C(=O)c1ccccc1NC(=O)[O-] ZINC000830860767 602296471 /nfs/dbraw/zinc/29/64/71/602296471.db2.gz XRWVHDNTHZTCSZ-UHFFFAOYSA-N -1 0 300.314 2.754 20 10 DFCDRM CC(C)(C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-])NC(=O)[O-] ZINC000824005795 603575851 /nfs/dbraw/zinc/57/58/51/603575851.db2.gz IYGBCWWZQLHXPE-UHFFFAOYSA-N -1 0 307.177 2.835 20 10 DFCDRM CC(C)(C)c1cnc(S[C@H]2CN(C(=O)[O-])CCC2=O)s1 ZINC000823865517 604348295 /nfs/dbraw/zinc/34/82/95/604348295.db2.gz WMMDCYKNMMOTDR-VIFPVBQESA-N -1 0 314.432 2.854 20 10 DFCDRM CCN(C[C@H]1CCOC1)c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000829692383 604794782 /nfs/dbraw/zinc/79/47/82/604794782.db2.gz ICACPBRPOMGHCP-DIECRNLCSA-N -1 0 320.345 2.555 20 10 DFCDRM CC(C)c1cnc(CN(C)c2ccc(OCC(=O)[O-])cc2)o1 ZINC000833511171 605436904 /nfs/dbraw/zinc/43/69/04/605436904.db2.gz DRLHLCSBWSUKBG-UHFFFAOYSA-N -1 0 304.346 2.898 20 10 DFCDRM O=C([O-])NC[C@H]1CC[N@H+](Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000834225399 605575593 /nfs/dbraw/zinc/57/55/93/605575593.db2.gz ODPPQOJWYGIVAB-MRVPVSSYSA-N -1 0 319.188 2.789 20 10 DFCDRM O=C([O-])N(CC1CC1)C1CC[NH+](Cc2cccc(F)c2[O-])CC1 ZINC000834062972 605584361 /nfs/dbraw/zinc/58/43/61/605584361.db2.gz QIZFGPDNGLHPLD-UHFFFAOYSA-N -1 0 322.380 2.886 20 10 DFCDRM CC(C)(C)c1cnc(Sc2nccnc2-c2nnn[n-]2)s1 ZINC000819966050 607118502 /nfs/dbraw/zinc/11/85/02/607118502.db2.gz UJALOYBYVUXMPM-UHFFFAOYSA-N -1 0 319.419 2.562 20 10 DFCDRM COC(=O)c1ccc([O-])c([C@@H](C)[NH2+][C@H](C)c2cnn(C)c2C)c1 ZINC000273390363 130115359 /nfs/dbraw/zinc/11/53/59/130115359.db2.gz KOXNAUVPLJXVLN-GHMZBOCLSA-N -1 0 317.389 2.633 20 10 DFCDRM C[C@@H](c1nccs1)N1CCN(Cc2cccc(F)c2O)CC1 ZINC000274332077 130227064 /nfs/dbraw/zinc/22/70/64/130227064.db2.gz GBQTWICAVAYVDN-LBPRGKRZSA-N -1 0 321.421 2.867 20 10 DFCDRM C[C@@H]1C[N@H+](Cc2cc(Br)ccc2O)CCCO1 ZINC000134154724 426185662 /nfs/dbraw/zinc/18/56/62/426185662.db2.gz CATJUTVFEDGDBL-SNVBAGLBSA-N -1 0 300.196 2.766 20 10 DFCDRM CCc1nnc(CN[C@@H](C)c2cc([N+](=O)[O-])ccc2[O-])s1 ZINC000290022569 426679734 /nfs/dbraw/zinc/67/97/34/426679734.db2.gz CJBFJIDCLZCTBO-QMMMGPOBSA-N -1 0 308.363 2.565 20 10 DFCDRM COCC[C@@H]1COCCN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000291348163 426882767 /nfs/dbraw/zinc/88/27/67/426882767.db2.gz WWDCEJWTSPFESQ-GFCCVEGCSA-N -1 0 320.216 2.936 20 10 DFCDRM C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])CC[S@](=O)C1 ZINC000277562919 297030137 /nfs/dbraw/zinc/03/01/37/297030137.db2.gz RZADHCAJVFKNLO-HOGDKLEQSA-N -1 0 322.257 2.899 20 10 DFCDRM CCOC(=O)[C@@H](F)C1CN(Cc2cc(Cl)c(F)cc2[O-])C1 ZINC000293926066 335115810 /nfs/dbraw/zinc/11/58/10/335115810.db2.gz MZKDOKQMNHJKIB-ZDUSSCGKSA-N -1 0 319.735 2.518 20 10 DFCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])[C@@H]1[C@@H]2CCCO[C@H]12 ZINC000377094666 337046713 /nfs/dbraw/zinc/04/67/13/337046713.db2.gz WIDMPNOLCCIPMU-NDMJEZRESA-N -1 0 316.184 2.740 20 10 DFCDRM Cc1ccc([C@@H](C)[NH2+]Cc2nnc3n2CCCCC3)c(O)c1 ZINC000184878125 337200614 /nfs/dbraw/zinc/20/06/14/337200614.db2.gz LJQAXNMIVPBGEX-CYBMUJFWSA-N -1 0 300.406 2.869 20 10 DFCDRM [O-]c1ccc(Cl)c(F)c1CN1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000191440630 337296923 /nfs/dbraw/zinc/29/69/23/337296923.db2.gz OGPNBQYAFKNPFL-KBPBESRZSA-N -1 0 315.772 2.565 20 10 DFCDRM CCc1cc(O)ccc1[N-]S(=O)(=O)c1sc(C)nc1C ZINC000189428447 523829982 /nfs/dbraw/zinc/82/99/82/523829982.db2.gz JXDWYQDBXOCVFC-UHFFFAOYSA-N -1 0 312.416 2.829 20 10 DFCDRM [O-]c1c(Cl)cc(Cl)cc1CN1CC(F)(F)C[C@H]1CO ZINC000364847599 527587098 /nfs/dbraw/zinc/58/70/98/527587098.db2.gz XRXAXLGWLLZNJT-VIFPVBQESA-N -1 0 312.143 2.901 20 10 DFCDRM O=C([O-])c1cccc(/C=C2/SC(=S)N(C3CC3)C2=O)c1 ZINC000821549336 598201262 /nfs/dbraw/zinc/20/12/62/598201262.db2.gz KISYKUYUEXCMCN-YRNVUSSQSA-N -1 0 305.380 2.748 20 10 DFCDRM CN(Cc1ccccc1O)C(=O)CCc1ccc(C(=O)[O-])cc1 ZINC000737494706 600115927 /nfs/dbraw/zinc/11/59/27/600115927.db2.gz YZIWHSVMSBVAIP-UHFFFAOYSA-N -1 0 313.353 2.682 20 10 DFCDRM COC[C@@H]1CCCN(c2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])C1 ZINC000322522277 600611182 /nfs/dbraw/zinc/61/11/82/600611182.db2.gz MIXGVCMUOJLNHV-VUDGCMKMSA-N -1 0 320.345 2.555 20 10 DFCDRM CN(C)c1ccc([C@@H](CNC(=O)[O-])NC(=O)OC(C)(C)C)cc1 ZINC000830634719 600900026 /nfs/dbraw/zinc/90/00/26/600900026.db2.gz AGHGEFVVTOUAEL-CYBMUJFWSA-N -1 0 323.393 2.586 20 10 DFCDRM Cc1ncc(/C=C\C(=O)N(CC(=O)[O-])c2cccc(F)c2)s1 ZINC000833007794 601147699 /nfs/dbraw/zinc/14/76/99/601147699.db2.gz BVENIUCSXCNXHD-WAYWQWQTSA-N -1 0 320.345 2.722 20 10 DFCDRM CC(C)N(Cc1ccc(N(C)C)cc1)C(=O)[C@@H](C)CC(=O)[O-] ZINC000827247739 602111097 /nfs/dbraw/zinc/11/10/97/602111097.db2.gz QIADOJDKAUJSEV-ZDUSSCGKSA-N -1 0 306.406 2.600 20 10 DFCDRM COc1cc(NC(=O)C2=CC(=O)CS2)ccc1NC(=O)[O-] ZINC000739873037 602588253 /nfs/dbraw/zinc/58/82/53/602588253.db2.gz XZTWNLJMUSWFLV-UHFFFAOYSA-N -1 0 308.315 2.805 20 10 DFCDRM CN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)NC(=O)[O-])cc1 ZINC000828064008 603023824 /nfs/dbraw/zinc/02/38/24/603023824.db2.gz KXCMXOQYJMNZLB-CQSZACIVSA-N -1 0 321.421 2.614 20 10 DFCDRM CCN(CC)c1ccc(CNc2cncc(C(=O)[O-])n2)cc1F ZINC000833654594 605184874 /nfs/dbraw/zinc/18/48/74/605184874.db2.gz WNIUFPFAMNANPG-UHFFFAOYSA-N -1 0 318.352 2.772 20 10 DFCDRM COC(=O)c1ccc([O-])c([C@@H](C)[NH2+][C@@H](C)c2cnn(C)c2C)c1 ZINC000273390365 130115804 /nfs/dbraw/zinc/11/58/04/130115804.db2.gz KOXNAUVPLJXVLN-MNOVXSKESA-N -1 0 317.389 2.633 20 10 DFCDRM CCn1nccc1S(=O)(=O)[N-]c1cc(C(C)C)c(O)cc1C ZINC000274424786 130234644 /nfs/dbraw/zinc/23/46/44/130234644.db2.gz KZRQKIFDWUXDIJ-UHFFFAOYSA-N -1 0 323.418 2.841 20 10 DFCDRM Cc1ncc(S(=O)(=O)[N-]c2cc(C)c(O)c(C)c2C)s1 ZINC000274790400 130262017 /nfs/dbraw/zinc/26/20/17/130262017.db2.gz MHNVDVUXGZTNCG-UHFFFAOYSA-N -1 0 312.416 2.883 20 10 DFCDRM CCc1nnc([C@@H]2CN(Cc3cccc(Cl)c3[O-])CCO2)o1 ZINC000280572097 426603887 /nfs/dbraw/zinc/60/38/87/426603887.db2.gz VXBAPQMKBXWSIS-LBPRGKRZSA-N -1 0 323.780 2.565 20 10 DFCDRM O=[N+]([O-])c1cc(Cl)cc(C[NH2+][C@@H]2CCCc3cn[nH]c32)c1[O-] ZINC000268883951 427138976 /nfs/dbraw/zinc/13/89/76/427138976.db2.gz YQALCLWLIBTGMA-LLVKDONJSA-N -1 0 322.752 2.844 20 10 DFCDRM Cc1cc(C(=O)N(C)[C@@H](C)C(=O)[O-])c(C)n1-c1cccc(C)c1 ZINC000263268659 427449366 /nfs/dbraw/zinc/44/93/66/427449366.db2.gz HUCHWPBQDJXRIF-AWEZNQCLSA-N -1 0 314.385 2.948 20 10 DFCDRM CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(F)ccc1O ZINC000185683460 427691277 /nfs/dbraw/zinc/69/12/77/427691277.db2.gz NMXNKSNTFBDKNC-GXFFZTMASA-N -1 0 304.369 2.871 20 10 DFCDRM C[C@@H]1OCC[C@]12CN(Cc1c([O-])ccc(Cl)c1F)CCO2 ZINC000373466383 428583754 /nfs/dbraw/zinc/58/37/54/428583754.db2.gz OIQJJNUUIZPHCU-BONVTDFDSA-N -1 0 315.772 2.565 20 10 DFCDRM O=C([O-])c1cccnc1N1CC=C(c2c[nH]c3ncccc23)CC1 ZINC000643846928 430637245 /nfs/dbraw/zinc/63/72/45/430637245.db2.gz JJCYAKYQDCANCL-UHFFFAOYSA-N -1 0 320.352 2.950 20 10 DFCDRM C[C@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H](C)O1 ZINC000127004536 300269421 /nfs/dbraw/zinc/26/94/21/300269421.db2.gz BLUDGNIGQYURAT-IUCAKERBSA-N -1 0 300.742 2.563 20 10 DFCDRM COC(=O)[C@H]1CCC[N@H+](Cc2cc(Cl)c(F)cc2[O-])C1 ZINC000295455804 335134910 /nfs/dbraw/zinc/13/49/10/335134910.db2.gz VOJRONGMMLINES-VIFPVBQESA-N -1 0 301.745 2.570 20 10 DFCDRM O=C1NCCN(Cc2cccc(Cl)c2[O-])[C@H]1c1cccs1 ZINC000373217383 336953258 /nfs/dbraw/zinc/95/32/58/336953258.db2.gz QNYABVNQMDQWBT-ZDUSSCGKSA-N -1 0 322.817 2.780 20 10 DFCDRM O=C(NCc1cc(Cl)cc(Cl)c1[O-])[C@@H]1[C@H]2CCCO[C@H]21 ZINC000377094665 337046781 /nfs/dbraw/zinc/04/67/81/337046781.db2.gz WIDMPNOLCCIPMU-IRUJWGPZSA-N -1 0 316.184 2.740 20 10 DFCDRM [O-]c1c(Cl)cccc1C[NH+]1CCC(Cn2ccnn2)CC1 ZINC000180781553 337177811 /nfs/dbraw/zinc/17/78/11/337177811.db2.gz AGZYPZDUQQQYTH-UHFFFAOYSA-N -1 0 306.797 2.549 20 10 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