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)CCN(C)C(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000159912483 378737064 /nfs/dbraw/zinc/73/70/64/378737064.db2.gz MMHOHFWYTPTWJV-SSDOTTSWSA-N -1 0 292.162 2.542 20 70 CFIDRM CCC(CC)c1cc(C(=O)[N-]c2nc(C)no2)on1 ZINC000161245872 521632501 /nfs/dbraw/zinc/63/25/01/521632501.db2.gz BIFZKPHSZAKUTG-UHFFFAOYSA-N -1 0 264.285 2.522 20 70 CFIDRM O=C(CC1CCCCC1)[N-]S(=O)(=O)c1ccsc1 ZINC000159827655 534825395 /nfs/dbraw/zinc/82/53/95/534825395.db2.gz FJLAKMZXSKHFHS-UHFFFAOYSA-N -1 0 287.406 2.523 20 70 CFIDRM CCCCc1cc([N-]S(=O)(=O)c2ccccc2)n[nH]1 ZINC000159940165 378739219 /nfs/dbraw/zinc/73/92/19/378739219.db2.gz GYMHFRUEMMJJJM-UHFFFAOYSA-N -1 0 279.365 2.553 20 70 CFIDRM CC(C)(C(=O)Nc1n[nH]c(C(F)(F)F)n1)C1CCCC1 ZINC000160814480 378800689 /nfs/dbraw/zinc/80/06/89/378800689.db2.gz WPZRHAARFOJQRI-UHFFFAOYSA-N -1 0 290.289 2.978 20 70 CFIDRM O=C([N-]OCc1cccnc1)C1(c2ccccc2)CCC1 ZINC000160739657 378794481 /nfs/dbraw/zinc/79/44/81/378794481.db2.gz XOUNXTPAMGMBNA-UHFFFAOYSA-N -1 0 282.343 2.751 20 70 CFIDRM CCCCc1cc([N-]S(=O)(=O)c2cccs2)n[nH]1 ZINC000159940314 378739011 /nfs/dbraw/zinc/73/90/11/378739011.db2.gz XTGMHTJNTCHYDX-UHFFFAOYSA-N -1 0 285.394 2.615 20 70 CFIDRM COc1cc(C(=O)NC2CCCCCC2)cc(OC)c1O ZINC000160815701 378799587 /nfs/dbraw/zinc/79/95/87/378799587.db2.gz CELAIXPPCIECOZ-UHFFFAOYSA-N -1 0 293.363 2.862 20 70 CFIDRM C[C@H]1CCC[C@H](CNC(=O)c2ccc(O)cc2O)C1 ZINC000218211337 397620721 /nfs/dbraw/zinc/62/07/21/397620721.db2.gz YQAVIKUMKFKSCW-QWRGUYRKSA-N -1 0 263.337 2.654 20 70 CFIDRM CCc1[n-]n(C)c(=O)c1C(=O)Nc1ccccc1C(C)C ZINC000160109768 322333076 /nfs/dbraw/zinc/33/30/76/322333076.db2.gz WSMAZODWFDPRQI-AWEZNQCLSA-N -1 0 287.363 2.603 20 70 CFIDRM CC(C)(C(=O)[N-]OCc1nccs1)c1ccccc1 ZINC000161317696 378839458 /nfs/dbraw/zinc/83/94/58/378839458.db2.gz OAGLZNOIWQCBQE-UHFFFAOYSA-N -1 0 276.361 2.669 20 70 CFIDRM C[C@@H]1CCC[C@@H](CNC(=O)c2ccc(O)cc2O)C1 ZINC000218211144 397620793 /nfs/dbraw/zinc/62/07/93/397620793.db2.gz YQAVIKUMKFKSCW-GHMZBOCLSA-N -1 0 263.337 2.654 20 70 CFIDRM Cc1ccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)s1 ZINC000161282761 322350005 /nfs/dbraw/zinc/35/00/05/322350005.db2.gz FHHLPWLGRCQCAE-UHFFFAOYSA-N -1 0 287.337 2.702 20 70 CFIDRM Cc1ccc(-c2nc(NC(=O)CC3CCCC3)n[nH]2)o1 ZINC000160186791 378753982 /nfs/dbraw/zinc/75/39/82/378753982.db2.gz NBZCFYYDFFXAHD-UHFFFAOYSA-N -1 0 274.324 2.892 20 70 CFIDRM Cc1ccc(-c2nc(NC(=O)C[C@H]3C=CCC3)n[nH]2)o1 ZINC000160435971 378772578 /nfs/dbraw/zinc/77/25/78/378772578.db2.gz WVBJLFPFZYRPHG-JTQLQIEISA-N -1 0 272.308 2.668 20 70 CFIDRM CC[C@H](C(=O)[N-]OCc1cccnc1)c1ccccc1 ZINC000160792848 378799965 /nfs/dbraw/zinc/79/99/65/378799965.db2.gz ZKLGBRZKZIVDGK-HNNXBMFYSA-N -1 0 270.332 2.823 20 70 CFIDRM Cc1ccc(-c2nc(NC(=O)C[C@@H]3C=CCC3)n[nH]2)o1 ZINC000160436059 378771846 /nfs/dbraw/zinc/77/18/46/378771846.db2.gz WVBJLFPFZYRPHG-SNVBAGLBSA-N -1 0 272.308 2.668 20 70 CFIDRM CCCCc1cc([N-]S(=O)(=O)c2ccc(C)s2)n[nH]1 ZINC000159936324 322330526 /nfs/dbraw/zinc/33/05/26/322330526.db2.gz YOMXTUSMQFJVHR-UHFFFAOYSA-N -1 0 299.421 2.923 20 70 CFIDRM CC(C)OCCCNC(=O)c1cc(F)cc(Cl)c1[O-] ZINC000160330333 378764153 /nfs/dbraw/zinc/76/41/53/378764153.db2.gz DEXJSVNRYXETLU-UHFFFAOYSA-N -1 0 289.734 2.730 20 70 CFIDRM Cc1c(F)cccc1S(=O)(=O)[N-]c1cc(C(C)C)[nH]n1 ZINC000160653156 378789829 /nfs/dbraw/zinc/78/98/29/378789829.db2.gz VDUGOYXQHBZMDT-UHFFFAOYSA-N -1 0 297.355 2.781 20 70 CFIDRM Cn1nccc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000160322976 322336183 /nfs/dbraw/zinc/33/61/83/322336183.db2.gz QSKWTZZVBBSNOY-UHFFFAOYSA-N -1 0 299.421 2.580 20 70 CFIDRM Cc1ccc(-c2nc(NC(=O)C3CCCCC3)n[nH]2)o1 ZINC000160420183 378770378 /nfs/dbraw/zinc/77/03/78/378770378.db2.gz AWJFWPDYDCMEMI-UHFFFAOYSA-N -1 0 274.324 2.892 20 70 CFIDRM CC(C)(C)c1cnc([S@@](=O)C=C([O-])c2ccc[nH]2)s1 ZINC000160474154 378776281 /nfs/dbraw/zinc/77/62/81/378776281.db2.gz 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378739932 /nfs/dbraw/zinc/73/99/32/378739932.db2.gz XMUQMMIUGFHWFF-UHFFFAOYSA-N -1 0 297.355 2.692 20 70 CFIDRM CC(C)CONC(=O)Nc1ccc2oc(N(C)C)nc2c1 ZINC000161121041 378822701 /nfs/dbraw/zinc/82/27/01/378822701.db2.gz JCHFQGUYSQTOHN-UHFFFAOYSA-N -1 0 292.339 2.603 20 70 CFIDRM CC(C)(C)OC(=O)N[C@H](CNC(=O)[O-])c1ccccc1 ZINC000217651892 603141493 /nfs/dbraw/zinc/14/14/93/603141493.db2.gz IHAWSAXCEOGKNP-LLVKDONJSA-N -1 0 280.324 2.520 20 70 CFIDRM C[C@H](O)CCN(C)C(=O)c1ccc(Cl)c(Cl)c1[O-] ZINC000159912349 378736769 /nfs/dbraw/zinc/73/67/69/378736769.db2.gz MMHOHFWYTPTWJV-ZETCQYMHSA-N -1 0 292.162 2.542 20 70 CFIDRM COc1ccc(O)c(C(=O)NC[C@@H]2CCC[C@@H](C)C2)c1 ZINC000218012197 397620980 /nfs/dbraw/zinc/62/09/80/397620980.db2.gz KXBGKEMJCZDVEC-VXGBXAGGSA-N -1 0 277.364 2.957 20 70 CFIDRM Cc1cccc(F)c1[N-]S(=O)(=O)c1cn(C(C)C)cn1 ZINC000160835452 524507579 /nfs/dbraw/zinc/50/75/79/524507579.db2.gz MRLDEHWQAHVLNI-UHFFFAOYSA-N -1 0 297.355 2.712 20 70 CFIDRM Cc1cc(F)cc(S(=O)(=O)[N-]c2cc(C(C)C)[nH]n2)c1 ZINC000160643820 378788543 /nfs/dbraw/zinc/78/85/43/378788543.db2.gz ZKCNUONOSPAMJB-UHFFFAOYSA-N -1 0 297.355 2.781 20 70 CFIDRM Cc1nnc([C@@H](C)ONC(=O)CCCc2ccccc2)o1 ZINC000160784981 378799033 /nfs/dbraw/zinc/79/90/33/378799033.db2.gz OYABYFOSVBYNSR-LLVKDONJSA-N -1 0 289.335 2.510 20 70 CFIDRM COc1ccc(C(=O)NC[C@@H]2CCC[C@H](C)C2)c(O)c1 ZINC000218009998 397620666 /nfs/dbraw/zinc/62/06/66/397620666.db2.gz YIJQXUDQTUVXPY-NWDGAFQWSA-N -1 0 277.364 2.957 20 70 CFIDRM CCCCn1ncc([N-]S(=O)(=O)c2ccccc2)c1C ZINC000160189701 322334030 /nfs/dbraw/zinc/33/40/30/322334030.db2.gz ZHJFCXBYINEEBO-UHFFFAOYSA-N -1 0 293.392 2.792 20 70 CFIDRM CCCCn1ncc([N-]S(=O)(=O)c2cccs2)c1C ZINC000160201277 322334280 /nfs/dbraw/zinc/33/42/80/322334280.db2.gz VILFSCWJLSLRCZ-UHFFFAOYSA-N -1 0 299.421 2.854 20 70 CFIDRM CC(C)(C)c1cnc([S@](=O)C=C([O-])c2ccc[nH]2)s1 ZINC000160474294 378776362 /nfs/dbraw/zinc/77/63/62/378776362.db2.gz VRVXOLSXVLEYOE-IBGZPJMESA-N -1 0 296.417 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266.300 2.836 20 70 CFIDRM CC(C)C(=O)[N-]S(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000160520414 527515567 /nfs/dbraw/zinc/51/55/67/527515567.db2.gz GGOSXBJPVCTTCU-UHFFFAOYSA-N -1 0 289.422 2.507 20 70 CFIDRM CCC(=O)c1cccc(NC(=O)c2ncccc2[O-])c1 ZINC000160727999 528478939 /nfs/dbraw/zinc/47/89/39/528478939.db2.gz SKDLJRUKJKCCEI-UHFFFAOYSA-N -1 0 270.288 2.632 20 70 CFIDRM O=C(NCCc1cccc(O)c1)c1ccc([O-])c(Cl)c1 ZINC000160164851 232247392 /nfs/dbraw/zinc/24/73/92/232247392.db2.gz YQAGFIGBBHTUDH-UHFFFAOYSA-N -1 0 291.734 2.724 20 70 CFIDRM COc1cccc(-n2[n-]c3c(c2=O)CCCCC3)c1 ZINC000160981640 348022998 /nfs/dbraw/zinc/02/29/98/348022998.db2.gz SZSFQYPUPKJYCU-CYBMUJFWSA-N -1 0 258.321 2.978 20 70 CFIDRM CCc1cc(=O)[nH]c(C[N@H+]([C@H](C)C2CC2)C2CC2)n1 ZINC000160791351 378798693 /nfs/dbraw/zinc/79/86/93/378798693.db2.gz RDTHENPRNJMOKD-SNVBAGLBSA-N -1 0 261.369 2.508 20 70 CFIDRM CCc1cc(=O)[nH]c(CN(C)[C@@H](C)c2cccs2)n1 ZINC000160880158 378806386 /nfs/dbraw/zinc/80/63/86/378806386.db2.gz 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ZINC000217651813 603141214 /nfs/dbraw/zinc/14/12/14/603141214.db2.gz IHAWSAXCEOGKNP-NSHDSACASA-N -1 0 280.324 2.520 20 70 CFIDRM CC[C@@H](C(=O)[N-]OCc1cccnc1)c1ccccc1 ZINC000160792963 188491623 /nfs/dbraw/zinc/49/16/23/188491623.db2.gz ZKLGBRZKZIVDGK-OAHLLOKOSA-N -1 0 270.332 2.823 20 70 CFIDRM CSc1ccc(S(=O)(=O)[N-]c2n[nH]c(C)c2C)cc1 ZINC000160473462 541426301 /nfs/dbraw/zinc/42/63/01/541426301.db2.gz RRJZBHXFLHYOPO-UHFFFAOYSA-N -1 0 297.405 2.549 20 70 CFIDRM COc1ccc([N-]S(=O)(=O)c2ccc(C)s2)c(C)n1 ZINC000160666359 378789402 /nfs/dbraw/zinc/78/94/02/378789402.db2.gz KREJYOARAJLLSH-UHFFFAOYSA-N -1 0 298.389 2.569 20 70 CFIDRM CC(=O)c1ccc([O-])c(NC(=O)c2ccccc2)c1 ZINC000217391567 382786602 /nfs/dbraw/zinc/78/66/02/382786602.db2.gz FBCHECPOIQEQGQ-UHFFFAOYSA-N -1 0 255.273 2.847 20 70 CFIDRM CCC1(C(=O)[N-]S(=O)(=O)c2ccsc2)CCCC1 ZINC000160071015 529003655 /nfs/dbraw/zinc/00/36/55/529003655.db2.gz TYVBTYCDWLGZDD-UHFFFAOYSA-N -1 0 287.406 2.523 20 70 CFIDRM CCc1cccc(S(=O)(=O)[N-]c2cc(C(C)C)[nH]n2)c1 ZINC000160650910 378789513 /nfs/dbraw/zinc/78/95/13/378789513.db2.gz DLGFIAKTZCQIPW-UHFFFAOYSA-N -1 0 293.392 2.896 20 70 CFIDRM CCc1[n-]n(C)c(=O)c1C(=O)Nc1ccccc1C(C)C ZINC000160109894 322332863 /nfs/dbraw/zinc/33/28/63/322332863.db2.gz WSMAZODWFDPRQI-CQSZACIVSA-N -1 0 287.363 2.603 20 70 CFIDRM CCCCc1cc([N-]S(=O)(=O)c2ccc(F)cc2)n[nH]1 ZINC000159940012 378738912 /nfs/dbraw/zinc/73/89/12/378738912.db2.gz QJGSRIGYKYBRHS-UHFFFAOYSA-N -1 0 297.355 2.692 20 70 CFIDRM O=C([N-]S(=O)(=O)c1ccsc1)C1CCCCCC1 ZINC000159641302 232245386 /nfs/dbraw/zinc/24/53/86/232245386.db2.gz NTLCHWDRHOAVSF-UHFFFAOYSA-N -1 0 287.406 2.523 20 70 CFIDRM Cc1cc(NC(=O)c2cc(F)cc(Cl)c2[O-])no1 ZINC000160441675 232248397 /nfs/dbraw/zinc/24/83/97/232248397.db2.gz FWGXLIDGAMOSTH-UHFFFAOYSA-N -1 0 270.647 2.733 20 70 CFIDRM CCn1cc([N-]c2nnc(C(F)(F)F)s2)cn1 ZINC000160320952 348016916 /nfs/dbraw/zinc/01/69/16/348016916.db2.gz AJRJRQVMDKAFRG-UHFFFAOYSA-N -1 0 263.248 2.517 20 70 CFIDRM O=C(NC1CC=CC1)c1cc(F)cc(Cl)c1[O-] ZINC000161383851 541615173 /nfs/dbraw/zinc/61/51/73/541615173.db2.gz IDJSYDOSHYLVIX-UHFFFAOYSA-N -1 0 255.676 2.633 20 70 CFIDRM Cn1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000161118401 378822600 /nfs/dbraw/zinc/82/26/00/378822600.db2.gz PCLYYCAUVLDTJY-UHFFFAOYSA-N -1 0 299.421 2.580 20 70 CFIDRM C[C@H](CNC(=O)c1ccc(O)cc1O)c1ccccc1 ZINC000217485242 393756853 /nfs/dbraw/zinc/75/68/53/393756853.db2.gz GAXJBXLFQISEEK-LLVKDONJSA-N -1 0 271.316 2.631 20 70 CFIDRM CCOC(=O)c1cccc(NC(=O)c2ccccc2O)c1 ZINC000218398611 397621001 /nfs/dbraw/zinc/62/10/01/397621001.db2.gz TXKUQLGGACEPCZ-UHFFFAOYSA-N -1 0 285.299 2.821 20 70 CFIDRM