smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)[C@H]1CCN(S(=O)(=O)CCC(=O)OCc2ccccc2)C1 ZINC000160470714 206299135 /nfs/dbraw/zinc/29/91/35/206299135.db2.gz RGFQFBVXJNNWQH-HNNXBMFYSA-N 0 1 340.445 1.086 10 70 EDIEMN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCc2[nH]c(C)nc2C1 ZINC000161170554 206332807 /nfs/dbraw/zinc/33/28/07/206332807.db2.gz PEEQSOWNTCUPIX-PBHICJAKSA-N 0 1 341.411 1.724 10 70 EDIEMN Cc1ccc(NC(=O)C(=O)N[C@H](CN(C)C)c2ccccc2)cn1 ZINC000159870695 206268273 /nfs/dbraw/zinc/26/82/73/206268273.db2.gz UJZAEWZYRQZADU-MRXNPFEDSA-N 0 1 326.400 1.748 10 70 EDIEMN Cc1cccc2nc(CCC(=O)N3C[C@H]4OCCN(C)[C@@H]4C3)[nH]c21 ZINC000159702890 441830267 /nfs/dbraw/zinc/83/02/67/441830267.db2.gz ITNQBUZRWSQNHE-HUUCEWRRSA-N 0 1 328.416 1.345 10 70 EDIEMN CCc1nc([C@H]2CN(c3nc(C(C)C)nc(N(C)C)n3)CCO2)n[nH]1 ZINC000160605795 441900903 /nfs/dbraw/zinc/90/09/03/441900903.db2.gz JRXQGXSWOYGRMB-LLVKDONJSA-N 0 1 346.439 1.319 10 70 EDIEMN COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCc2[nH]c(C)nc2C1 ZINC000161170663 206333215 /nfs/dbraw/zinc/33/32/15/206333215.db2.gz PEEQSOWNTCUPIX-YOEHRIQHSA-N 0 1 341.411 1.724 10 70 EDIEMN NC(=O)NC(=O)CCN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161068653 441952839 /nfs/dbraw/zinc/95/28/39/441952839.db2.gz VTRFKWAXUUIXDX-NWDGAFQWSA-N 0 1 345.321 1.398 10 70 EDIEMN CNC(=O)[C@H]1CCCN1C(=O)NCCN(C)Cc1ccc(F)cc1 ZINC000159490975 529923629 /nfs/dbraw/zinc/92/36/29/529923629.db2.gz SSKVOZXMWNRZOT-OAHLLOKOSA-N 0 1 336.411 1.178 10 70 EDIEMN CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(-n3cnnn3)cc2Cl)[C@@H](C)C1 ZINC000161337126 441987515 /nfs/dbraw/zinc/98/75/15/441987515.db2.gz NFIGWVNDXPALTP-NHYWBVRUSA-N 0 1 348.838 1.774 10 70 EDIEMN Cc1nc([C@H]2CN(c3nc(C(C)C)nc(N(C)C)n3)CCO2)n[nH]1 ZINC000160403041 441877473 /nfs/dbraw/zinc/87/74/73/441877473.db2.gz GQYBJEUEHIISDK-LLVKDONJSA-N 0 1 332.412 1.065 10 70 EDIEMN Cn1cc(N2CCC[C@H](N3CCC(c4ccnn4C)CC3)C2=O)cn1 ZINC000160069299 225331593 /nfs/dbraw/zinc/33/15/93/225331593.db2.gz BIRCQLRAGZECCJ-KRWDZBQOSA-N 0 1 342.447 1.529 10 70 EDIEMN COc1cc(-c2ncc(Br)c(=O)[nH]2)cc2c1OCO2 ZINC000160004884 533456691 /nfs/dbraw/zinc/45/66/91/533456691.db2.gz QKPVBFIDUMLODF-UHFFFAOYSA-N 0 1 325.118 1.937 10 70 EDIEMN Cc1nc(N)sc1C(=O)Nc1cc(S(C)(=O)=O)ccc1O ZINC000160311524 225385744 /nfs/dbraw/zinc/38/57/44/225385744.db2.gz ATBZYFOLKZAPML-UHFFFAOYSA-N 0 1 327.387 1.395 10 70 EDIEMN O=C1NC2(CCCC2)C(=O)N1CCN1CCC(c2cc[nH]n2)CC1 ZINC000160071814 225331107 /nfs/dbraw/zinc/33/11/07/225331107.db2.gz ULYYZBXZCUKDKA-UHFFFAOYSA-N 0 1 331.420 1.454 10 70 EDIEMN CCOCCN1CCN(C(=O)NCCc2cscn2)C[C@@H]1CC ZINC000159582745 441823355 /nfs/dbraw/zinc/82/33/55/441823355.db2.gz IHCPHIPBNNXHOY-HNNXBMFYSA-N 0 1 340.493 1.828 10 70 EDIEMN CC[C@H](O)CN1CCN([C@H]2CCCN(c3ccccc3F)C2=O)CC1 ZINC000159716213 529702073 /nfs/dbraw/zinc/70/20/73/529702073.db2.gz IGTORRZDRFQACI-YJBOKZPZSA-N 0 1 349.450 1.710 10 70 EDIEMN CCO[C@H](C)c1noc(CN2CCN(C[C@@](C)(O)CC)CC2)n1 ZINC000161292917 441982593 /nfs/dbraw/zinc/98/25/93/441982593.db2.gz XHUBDMVVLLYDMM-CJNGLKHVSA-N 0 1 326.441 1.446 10 70 EDIEMN C[NH+](C)C[C@H]1CN(C(=O)c2ccc(Br)c([O-])c2)CCO1 ZINC000160448177 441882859 /nfs/dbraw/zinc/88/28/59/441882859.db2.gz ALNWPWDILMLIQE-NSHDSACASA-N 0 1 343.221 1.557 10 70 EDIEMN CCc1nc([C@@H]2CN(C(=O)NCC3(CCOC)CC3)CCO2)n[nH]1 ZINC000161095151 441956839 /nfs/dbraw/zinc/95/68/39/441956839.db2.gz XEHSLZJHOSNEEG-LBPRGKRZSA-N 0 1 337.424 1.267 10 70 EDIEMN CCC[C@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N(C)C ZINC000161442548 442000997 /nfs/dbraw/zinc/00/09/97/442000997.db2.gz VWLWIYIEDDXDSD-LLVKDONJSA-N 0 1 331.338 1.889 10 70 EDIEMN CCc1nc([C@H]2CN(C(=O)Nc3cnc(CC)nc3)CCO2)n[nH]1 ZINC000161149252 441964086 /nfs/dbraw/zinc/96/40/86/441964086.db2.gz CSAHIFVWTDJKAT-LLVKDONJSA-N 0 1 331.380 1.325 10 70 EDIEMN COC(=O)CCCc1csc(NS(=O)(=O)N(C)C(C)C)n1 ZINC000160040071 533400238 /nfs/dbraw/zinc/40/02/38/533400238.db2.gz NQYNKURAEAPYSC-UHFFFAOYSA-N 0 1 335.451 1.636 10 70 EDIEMN CC(C)(C)OC(=O)NC[C@@H]1CN(c2n[nH]c3cnccc32)CCO1 ZINC000217460792 443057471 /nfs/dbraw/zinc/05/74/71/443057471.db2.gz JRJRZZKLBQZKBQ-LLVKDONJSA-N 0 1 333.392 1.688 10 70 EDIEMN CCc1nc([C@@H]2CN(C(=O)Nc3cnc(CC)nc3)CCO2)n[nH]1 ZINC000161149123 206330812 /nfs/dbraw/zinc/33/08/12/206330812.db2.gz CSAHIFVWTDJKAT-NSHDSACASA-N 0 1 331.380 1.325 10 70 EDIEMN CC(C)CCOCCNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000161103034 441958002 /nfs/dbraw/zinc/95/80/02/441958002.db2.gz VJOUGBCOYYWURB-SJLPKXTDSA-N 0 1 326.481 1.792 10 70 EDIEMN CCc1nc([C@H]2CN(C(=O)NCCc3cscn3)CCO2)n[nH]1 ZINC000159387055 441808701 /nfs/dbraw/zinc/80/87/01/441808701.db2.gz XTWPYPBHQFPPMO-LLVKDONJSA-N 0 1 336.421 1.149 10 70 EDIEMN Cc1nc([C@@H]2CN(c3nc(C(C)C)nc(N(C)C)n3)CCO2)n[nH]1 ZINC000160402914 441877591 /nfs/dbraw/zinc/87/75/91/441877591.db2.gz GQYBJEUEHIISDK-NSHDSACASA-N 0 1 332.412 1.065 10 70 EDIEMN NC(=O)NC(=O)CCN1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161068934 206326911 /nfs/dbraw/zinc/32/69/11/206326911.db2.gz VTRFKWAXUUIXDX-VXGBXAGGSA-N 0 1 345.321 1.398 10 70 EDIEMN CCOCCN1CCN(C(=O)NCCc2cscn2)C[C@H]1CC ZINC000159582609 441822136 /nfs/dbraw/zinc/82/21/36/441822136.db2.gz IHCPHIPBNNXHOY-OAHLLOKOSA-N 0 1 340.493 1.828 10 70 EDIEMN COc1ccccc1CCNC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160579281 441898834 /nfs/dbraw/zinc/89/88/34/441898834.db2.gz WCPDXEVUXKHXNH-XLIONFOSSA-N 0 1 346.471 1.981 10 70 EDIEMN CC[C@@H]1CN(C(=O)NCC2(CCOC)CC2)CCN1CCOC ZINC000161003280 441945821 /nfs/dbraw/zinc/94/58/21/441945821.db2.gz RUKVTMPJJJUKRU-OAHLLOKOSA-N 0 1 327.469 1.555 10 70 EDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000161101453 441957953 /nfs/dbraw/zinc/95/79/53/441957953.db2.gz XQYRAVMMGGVAFV-XHDPSFHLSA-N 0 1 345.447 1.027 10 70 EDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161101453 441957956 /nfs/dbraw/zinc/95/79/56/441957956.db2.gz XQYRAVMMGGVAFV-XHDPSFHLSA-N 0 1 345.447 1.027 10 70 EDIEMN CC(C)CN1CCN(C(=O)N[C@H]2CCc3nc(C(C)C)nn3C2)CC1 ZINC000161368869 527997816 /nfs/dbraw/zinc/99/78/16/527997816.db2.gz NHNOLSDZJNTNOD-HNNXBMFYSA-N 0 1 348.495 1.700 10 70 EDIEMN CCc1nn(C)c(CNC[C@]2(OC)CCOC2)c1Br ZINC000160298341 529766840 /nfs/dbraw/zinc/76/68/40/529766840.db2.gz QUXCQKSSVXXIHC-CYBMUJFWSA-N 0 1 332.242 1.640 10 70 EDIEMN CCc1nc([C@@H]2CN(C(=O)N[C@@H]3CCO[C@H](C4CC4)C3)CCO2)n[nH]1 ZINC000160538309 138640546 /nfs/dbraw/zinc/64/05/46/138640546.db2.gz LGLFPXICJVZDGT-RDBSUJKOSA-N 0 1 349.435 1.408 10 70 EDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H]1C[N@H+](C(C)C)C[C@@H]1C ZINC000161101561 441957438 /nfs/dbraw/zinc/95/74/38/441957438.db2.gz XQYRAVMMGGVAFV-NHYWBVRUSA-N 0 1 345.447 1.027 10 70 EDIEMN Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000161101561 441957444 /nfs/dbraw/zinc/95/74/44/441957444.db2.gz XQYRAVMMGGVAFV-NHYWBVRUSA-N 0 1 345.447 1.027 10 70 EDIEMN CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2cc(=O)n3ccsc3n2)C1 ZINC000161334836 441987992 /nfs/dbraw/zinc/98/79/92/441987992.db2.gz ORXKCCBFIQWEKM-GFCCVEGCSA-N 0 1 344.444 1.747 10 70 EDIEMN CCn1cnnc1[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1 ZINC000161334836 441987997 /nfs/dbraw/zinc/98/79/97/441987997.db2.gz ORXKCCBFIQWEKM-GFCCVEGCSA-N 0 1 344.444 1.747 10 70 EDIEMN CCCN(C[C@H](O)CN1CCCC1=O)[C@@H](C)C(=O)Nc1ccccc1 ZINC000159953137 528124687 /nfs/dbraw/zinc/12/46/87/528124687.db2.gz NGNBJHLFWYWHIH-RDJZCZTQSA-N 0 1 347.459 1.709 10 70 EDIEMN Cc1nnc(SCCC(=O)N2CC[C@H](Oc3cccnc3)C2)[nH]1 ZINC000161500479 442006252 /nfs/dbraw/zinc/00/62/52/442006252.db2.gz ACYKXVGDFMPPSF-ZDUSSCGKSA-N 0 1 333.417 1.670 10 70 EDIEMN Cn1cc(N2CCC[C@H](N3CCC(c4cc[nH]n4)CC3)C2=O)cn1 ZINC000160073601 441857680 /nfs/dbraw/zinc/85/76/80/441857680.db2.gz PEHYNWDAEFLUDC-INIZCTEOSA-N 0 1 328.420 1.518 10 70 EDIEMN CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C[C@](C)(O)CC ZINC000160519992 441892272 /nfs/dbraw/zinc/89/22/72/441892272.db2.gz OVAXEMJLJDWYFK-LJQANCHMSA-N 0 1 349.475 1.945 10 70 EDIEMN C[C@](N)(C(=O)Nc1cc(S(C)(=O)=O)ccc1O)C(F)(F)F ZINC000160310514 225384454 /nfs/dbraw/zinc/38/44/54/225384454.db2.gz JRZXXSYESACSJB-JTQLQIEISA-N 0 1 326.296 1.014 10 70 EDIEMN O=C(CN1CC[C@]2(O)CCCC[C@H]2C1)NC(=O)NCC(F)(F)F ZINC000160673626 441907922 /nfs/dbraw/zinc/90/79/22/441907922.db2.gz YONOVBAVSKNSLL-GXFFZTMASA-N 0 1 337.342 1.002 10 70 EDIEMN Cn1cc(CNC(=O)N2CCN3CCCC[C@@H]3C2)c(C(F)(F)F)n1 ZINC000160771212 441919382 /nfs/dbraw/zinc/91/93/82/441919382.db2.gz LHUVYQSAQVTWRX-GFCCVEGCSA-N 0 1 345.369 1.819 10 70 EDIEMN CCc1nc([C@@H]2CN(c3nc(C(C)C)nc(N(C)C)n3)CCO2)n[nH]1 ZINC000160605652 441900435 /nfs/dbraw/zinc/90/04/35/441900435.db2.gz JRXQGXSWOYGRMB-NSHDSACASA-N 0 1 346.439 1.319 10 70 EDIEMN CC(C)(C)OC(=O)NC[C@H]1CN(c2n[nH]c3cnccc32)CCO1 ZINC000217460874 443057357 /nfs/dbraw/zinc/05/73/57/443057357.db2.gz JRJRZZKLBQZKBQ-NSHDSACASA-N 0 1 333.392 1.688 10 70 EDIEMN CCc1nn(C)c(CNC[C@@]2(OC)CCOC2)c1Br ZINC000160298472 529766820 /nfs/dbraw/zinc/76/68/20/529766820.db2.gz QUXCQKSSVXXIHC-ZDUSSCGKSA-N 0 1 332.242 1.640 10 70 EDIEMN Cc1nc2c([nH]1)CC[C@@H](C(=O)N1CCN(c3ccccc3O)CC1)C2 ZINC000161264469 540032340 /nfs/dbraw/zinc/03/23/40/540032340.db2.gz SLDGQFKRSBQONM-CQSZACIVSA-N 0 1 340.427 1.877 10 70 EDIEMN COCc1nc2n(n1)CCC[C@H]2NC(=O)c1n[nH]c2ccccc21 ZINC000159958449 225309888 /nfs/dbraw/zinc/30/98/88/225309888.db2.gz BAUHMJDNOPNKBL-GFCCVEGCSA-N 0 1 326.360 1.566 10 70 EDIEMN CNC(=O)CN1CCC(CN(C)c2nc(C(C)(C)C)ns2)CC1 ZINC000159578567 441823370 /nfs/dbraw/zinc/82/33/70/441823370.db2.gz IKCJEKZSUBWKLC-UHFFFAOYSA-N 0 1 339.509 1.730 10 70 EDIEMN CCc1n[nH]c(=O)c(CNC(=O)N2CCN3CCCC[C@@H]3C2)c1CC ZINC000160444707 441883396 /nfs/dbraw/zinc/88/33/96/441883396.db2.gz TVZJMAQFIHFCMQ-CYBMUJFWSA-N 0 1 347.463 1.274 10 70 EDIEMN CCO[C@@H](C)c1noc(CN2CCN(C[C@@](C)(O)CC)CC2)n1 ZINC000161293171 272930703 /nfs/dbraw/zinc/93/07/03/272930703.db2.gz XHUBDMVVLLYDMM-BBRMVZONSA-N 0 1 326.441 1.446 10 70 EDIEMN Cc1nc(C)c(CCC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)c(=O)[nH]1 ZINC000160588915 441899086 /nfs/dbraw/zinc/89/90/86/441899086.db2.gz LANBIFGLXYPWGP-OAHLLOKOSA-N 0 1 334.464 1.556 10 70 EDIEMN COc1ccc(-c2cc(C(=O)N3CCC[C@@H]3C(=O)N(C)C)n[nH]2)cc1 ZINC000160319613 441872438 /nfs/dbraw/zinc/87/24/38/441872438.db2.gz BBCOQNYTTIWIJI-MRXNPFEDSA-N 0 1 342.399 1.778 10 70 EDIEMN Cc1nc2c([nH]1)CC[C@H](C(=O)N1CCN(c3ccccc3O)CC1)C2 ZINC000161264601 540032275 /nfs/dbraw/zinc/03/22/75/540032275.db2.gz SLDGQFKRSBQONM-AWEZNQCLSA-N 0 1 340.427 1.877 10 70 EDIEMN O=C(Cn1cncc1-c1ccccc1Br)N1CCNCC1 ZINC000159632294 225251223 /nfs/dbraw/zinc/25/12/23/225251223.db2.gz RVCVJOXBYCMKDD-UHFFFAOYSA-N 0 1 349.232 1.744 10 70 EDIEMN CCO[C@@H](C)c1noc(CN2CCN(C[C@](C)(O)CC)CC2)n1 ZINC000161293308 441982618 /nfs/dbraw/zinc/98/26/18/441982618.db2.gz XHUBDMVVLLYDMM-XJKSGUPXSA-N 0 1 326.441 1.446 10 70 EDIEMN Cn1cc(N2CCC[C@@H](N3CCC(c4ccnn4C)CC3)C2=O)cn1 ZINC000160069424 534739029 /nfs/dbraw/zinc/73/90/29/534739029.db2.gz BIRCQLRAGZECCJ-QGZVFWFLSA-N 0 1 342.447 1.529 10 70 EDIEMN CCc1noc(C)c1NC(=O)C(=O)N[C@H](CN(C)C)c1ccccc1 ZINC000160020166 540018303 /nfs/dbraw/zinc/01/83/03/540018303.db2.gz QOUSYYBVVIVJNI-OAHLLOKOSA-N 0 1 344.415 1.903 10 70 EDIEMN NC(=O)NC(=O)CCN1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161068567 206327174 /nfs/dbraw/zinc/32/71/74/206327174.db2.gz VTRFKWAXUUIXDX-RYUDHWBXSA-N 0 1 345.321 1.398 10 70 EDIEMN CCCN(C[C@@H](O)CN1CCCC1=O)[C@@H](C)C(=O)Nc1ccccc1 ZINC000159953279 441849202 /nfs/dbraw/zinc/84/92/02/441849202.db2.gz NGNBJHLFWYWHIH-DOTOQJQBSA-N 0 1 347.459 1.709 10 70 EDIEMN CC[C@H](O)CN1CCN([C@@H]2CCCN(c3ccccc3F)C2=O)CC1 ZINC000159715959 206259694 /nfs/dbraw/zinc/25/96/94/206259694.db2.gz IGTORRZDRFQACI-MAUKXSAKSA-N 0 1 349.450 1.710 10 70 EDIEMN CCC[C@@H](C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1)N(C)C ZINC000161259518 206337090 /nfs/dbraw/zinc/33/70/90/206337090.db2.gz VIKBEYMMVZYCEH-ZDUSSCGKSA-N 0 1 327.450 1.572 10 70 EDIEMN CC(C)[N@@H+]1C[C@H](NC(=O)C(=O)NCCCc2ccccc2)[C@@H](C)C1 ZINC000161379714 206345453 /nfs/dbraw/zinc/34/54/53/206345453.db2.gz UCBHAVNGRIMYQV-RDJZCZTQSA-N 0 1 331.460 1.580 10 70 EDIEMN CCC[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)N(C)C ZINC000161442423 206347479 /nfs/dbraw/zinc/34/74/79/206347479.db2.gz VWLWIYIEDDXDSD-NSHDSACASA-N 0 1 331.338 1.889 10 70 EDIEMN CCC[C@H](C(=O)Nc1cccc(CN2C(=O)CNC2=O)c1)N(C)C ZINC000161502077 442005971 /nfs/dbraw/zinc/00/59/71/442005971.db2.gz CLGMIBMMAXGLBT-CQSZACIVSA-N 0 1 332.404 1.407 10 70 EDIEMN Cn1cc(CNC(=O)N2CCN3CCCC[C@H]3C2)c(C(F)(F)F)n1 ZINC000160771316 441919661 /nfs/dbraw/zinc/91/96/61/441919661.db2.gz LHUVYQSAQVTWRX-LBPRGKRZSA-N 0 1 345.369 1.819 10 70 EDIEMN CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2Cl)C1 ZINC000161337019 441987293 /nfs/dbraw/zinc/98/72/93/441987293.db2.gz NFIGWVNDXPALTP-ABAIWWIYSA-N 0 1 348.838 1.774 10 70 EDIEMN CC[C@H]1CN(c2nc(C(C)C)nc(N(C)C)n2)CCN1CCOC ZINC000159407244 529301961 /nfs/dbraw/zinc/30/19/61/529301961.db2.gz GUEVJBCBQOKSOS-AWEZNQCLSA-N 0 1 336.484 1.608 10 70 EDIEMN NC(=O)NC(=O)CCN1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161068786 441952300 /nfs/dbraw/zinc/95/23/00/441952300.db2.gz VTRFKWAXUUIXDX-NEPJUHHUSA-N 0 1 345.321 1.398 10 70 EDIEMN