smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C1CN(C)C1)C(=O)OCC ZINC001142600553 1067272778 /nfs/dbraw/zinc/27/27/78/1067272778.db2.gz AIORYTXVDUJVIC-KBPBESRZSA-N 0 1 460.553 -1.530 20 30 JAEDMN COC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)NC(=O)C(=O)[C@H](O)[C@H](O)[C@@H](O)CO)cc1 ZINC001144904534 1067131780 /nfs/dbraw/zinc/13/17/80/1067131780.db2.gz POOHPRIMWUCIOH-BFHYXJOUSA-N 0 1 454.432 -1.085 20 30 JAEDMN COC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)NC(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO)cc1 ZINC001144904537 1067131695 /nfs/dbraw/zinc/13/16/95/1067131695.db2.gz POOHPRIMWUCIOH-HZSPNIEDSA-N 0 1 454.432 -1.085 20 30 JAEDMN COC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)NC(=O)C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO)cc1 ZINC001144904538 1067131894 /nfs/dbraw/zinc/13/18/94/1067131894.db2.gz POOHPRIMWUCIOH-MELADBBJSA-N 0 1 454.432 -1.085 20 30 JAEDMN COC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)NC(=O)C(=O)[C@H](O)[C@H](O)[C@H](O)CO)cc1 ZINC001144904539 1067131758 /nfs/dbraw/zinc/13/17/58/1067131758.db2.gz POOHPRIMWUCIOH-MGPQQGTHSA-N 0 1 454.432 -1.085 20 30 JAEDMN CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C(N)=O ZINC001157325617 1067283828 /nfs/dbraw/zinc/28/38/28/1067283828.db2.gz VEUKYQVDBRFHMV-TWMKSMIVSA-N 0 1 470.548 -1.248 20 30 JAEDMN Cc1cc(=O)oc2cc(NC(=O)CNC(=O)CNC(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)CN3)ccc12 ZINC001157365399 1067283944 /nfs/dbraw/zinc/28/39/44/1067283944.db2.gz YFVFEVCQQAWEOI-HIFRSBDPSA-N 0 1 480.499 -1.021 20 30 JAEDMN C=CCOC(=O)N1CCC2(CCCN(C(=O)CNC(=O)CNC(=O)CNC(=O)CN)C2)CC1 ZINC001157564024 1067284852 /nfs/dbraw/zinc/28/48/52/1067284852.db2.gz FAQCFIOIDVSSHZ-UHFFFAOYSA-N 0 1 466.539 -1.679 20 30 JAEDMN N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(=O)CNC(=O)CNC(=O)CNC(=O)CN)C3)C2)c1 ZINC001160372960 1067316204 /nfs/dbraw/zinc/31/62/04/1067316204.db2.gz VFEVQRDRWVYMQD-DEOSSOPVSA-N 0 1 499.572 -1.689 20 30 JAEDMN N#Cc1cccc(N2CCOC[C@]3(CCCN(C(=O)CNC(=O)CNC(=O)CNC(=O)CN)C3)C2)c1 ZINC001160372964 1067316263 /nfs/dbraw/zinc/31/62/63/1067316263.db2.gz VFEVQRDRWVYMQD-XMMPIXPASA-N 0 1 499.572 -1.689 20 30 JAEDMN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C(=O)NCC(N)=O ZINC001160626792 1067319324 /nfs/dbraw/zinc/31/93/24/1067319324.db2.gz BBQQPHNLVAWYIK-QPSCCSFWSA-N 0 1 475.568 -2.184 20 30 JAEDMN N#Cc1ccc(OC2CCN(C(=O)CNC(=O)CNC(=O)CNC(=O)CN)CC2)cc1Cl ZINC001160750166 1067320833 /nfs/dbraw/zinc/32/08/33/1067320833.db2.gz CHSMKWGSZRALFA-UHFFFAOYSA-N 0 1 464.910 -1.111 20 30 JAEDMN Cc1cc2ncc(C(=O)NCC(C)(C)N(CC(=O)N3CCC[C@H]3C#N)C(=O)CNC(=O)CN)cn2n1 ZINC001160909391 1067322145 /nfs/dbraw/zinc/32/21/45/1067322145.db2.gz UZUQZYUNPNEABD-KRWDZBQOSA-N 0 1 497.560 -1.036 20 30 JAEDMN C[C@H](NC(=O)[C@@H](N)CO)C(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)CC(=O)N1CCCC1 ZINC001160984137 1067322852 /nfs/dbraw/zinc/32/28/52/1067322852.db2.gz FXCAFLLBMBOYHU-QAETUUGQSA-N 0 1 482.557 -1.107 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)Cc1cnc[nH]1)C(=O)OCC ZINC001176836249 1067151033 /nfs/dbraw/zinc/15/10/33/1067151033.db2.gz NPUILMQMSDPFSF-KBPBESRZSA-N 0 1 471.536 -1.126 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)Cc1nn[nH]n1)C(=O)OCC ZINC001176847165 1067150897 /nfs/dbraw/zinc/15/08/97/1067150897.db2.gz KOSIFILMUVCBKI-QWRGUYRKSA-N 0 1 473.512 -2.336 20 30 JAEDMN CCOC(=O)CON=C(C(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)c1ccn[nH]1 ZINC001177265817 1067152310 /nfs/dbraw/zinc/15/23/10/1067152310.db2.gz BPHLTXHDWFHCIK-WGGBVOHESA-N 0 1 464.435 -1.271 20 30 JAEDMN CCOC(=O)CO/N=C(\C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)c1cc[nH]n1 ZINC001177266733 1067152227 /nfs/dbraw/zinc/15/22/27/1067152227.db2.gz OAQDPCZAUPSCLT-XYKVNXLLSA-N 0 1 474.478 -1.380 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)Cc1n[nH]c(C)n1)C(=O)OCC ZINC001177442385 1067152991 /nfs/dbraw/zinc/15/29/91/1067152991.db2.gz DFBDLJAOYMUXFG-STQMWFEESA-N 0 1 486.551 -1.422 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](C)N(C)C)C(=O)OCC ZINC001180863896 1067170498 /nfs/dbraw/zinc/17/04/98/1067170498.db2.gz OPRGJCBFXINCJA-IHRRRGAJSA-N 0 1 462.569 -1.142 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C(O)C(F)(F)F)C(=O)OCC ZINC001183202475 1067186124 /nfs/dbraw/zinc/18/61/24/1067186124.db2.gz XVKSFBXWZCGYSO-KWBADKCTSA-N 0 1 489.469 -1.168 20 30 JAEDMN COCC#CC(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001187134263 1067213914 /nfs/dbraw/zinc/21/39/14/1067213914.db2.gz XTIBJCWWLWZMDL-GXTWGEPZSA-N 0 1 450.452 -1.673 20 30 JAEDMN COCC#CC(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001187134266 1067213812 /nfs/dbraw/zinc/21/38/12/1067213812.db2.gz XTIBJCWWLWZMDL-JSGCOSHPSA-N 0 1 450.452 -1.673 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1nc[nH]n1)C(=O)OCC ZINC001188703216 1067218738 /nfs/dbraw/zinc/21/87/38/1067218738.db2.gz JGRFWDUAWUBBFQ-QWRGUYRKSA-N 0 1 458.497 -1.660 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1ncn[nH]1)C(=O)OCC ZINC001188703216 1067218729 /nfs/dbraw/zinc/21/87/29/1067218729.db2.gz JGRFWDUAWUBBFQ-QWRGUYRKSA-N 0 1 458.497 -1.660 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1cnn[nH]1)C(=O)OCC ZINC001189356676 1067219249 /nfs/dbraw/zinc/21/92/49/1067219249.db2.gz XGUAJCPKOSXYMY-JQWIXIFHSA-N 0 1 458.497 -1.660 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)c1nnc(C)[nH]1)C(=O)OCC ZINC001189875992 1067221087 /nfs/dbraw/zinc/22/10/87/1067221087.db2.gz JDJQAKOSKZHCMX-RYUDHWBXSA-N 0 1 472.524 -1.351 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NS(=O)(=O)c1ncc[nH]1)C(=O)OCC ZINC001190758191 1067222587 /nfs/dbraw/zinc/22/25/87/1067222587.db2.gz MXCSNQPUFZJVPP-RYUDHWBXSA-N 0 1 493.564 -1.506 20 30 JAEDMN CCOC(=O)[C@@H]1CCCc2sc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)c(C#N)c21 ZINC001218561622 1067341310 /nfs/dbraw/zinc/34/13/10/1067341310.db2.gz SQSVDUVEYBNPHO-LLVKDONJSA-N 0 1 478.531 -1.151 20 30 JAEDMN CCOC(=O)[C@H]1CCCc2sc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)c(C#N)c21 ZINC001218561623 1067340995 /nfs/dbraw/zinc/34/09/95/1067340995.db2.gz SQSVDUVEYBNPHO-NSHDSACASA-N 0 1 478.531 -1.151 20 30 JAEDMN C[Si](C)(C)C#Cc1nc(Br)cnc1NC(=O)CNC(=O)CNC(=O)CNC(=O)CN ZINC001218602484 1067341084 /nfs/dbraw/zinc/34/10/84/1067341084.db2.gz XNNVJWZPZOGSMQ-UHFFFAOYSA-N 0 1 498.414 -1.286 20 30 JAEDMN N#Cc1cnn(-c2ccccc2Br)c1NC(=O)CNC(=O)CNC(=O)CNC(=O)CN ZINC001218716408 1067343912 /nfs/dbraw/zinc/34/39/12/1067343912.db2.gz NPACSSLIYYTBDZ-UHFFFAOYSA-N 0 1 491.306 -1.248 20 30 JAEDMN CS(=O)(=O)c1ccc(-n2ncc(C#N)c2NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)cc1 ZINC001218722292 1067343972 /nfs/dbraw/zinc/34/39/72/1067343972.db2.gz KGMRAWRKLSWHJF-UHFFFAOYSA-N 0 1 490.502 -2.607 20 30 JAEDMN N#CCc1nn(-c2ccccc2)c(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)c1C#N ZINC001218750506 1067344216 /nfs/dbraw/zinc/34/42/16/1067344216.db2.gz HROZWCDUFLNMGK-UHFFFAOYSA-N 0 1 451.447 -1.944 20 30 JAEDMN C=CCN1c2ccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)cc2C2(CCOCC2)C1=O ZINC001218836701 1067345667 /nfs/dbraw/zinc/34/56/67/1067345667.db2.gz FARNMBZEOLKPIA-UHFFFAOYSA-N 0 1 486.529 -1.487 20 30 JAEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)C1 ZINC001218877041 1067345508 /nfs/dbraw/zinc/34/55/08/1067345508.db2.gz OIQRKSJEGFMQGH-MUWHJKNJSA-N 0 1 476.942 -1.720 20 30 JAEDMN COCCOc1cc(C#N)c(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)cc1OCCOC ZINC001219156084 1067346478 /nfs/dbraw/zinc/34/64/78/1067346478.db2.gz NNHKWJIWKOICKC-UHFFFAOYSA-N 0 1 494.505 -2.146 20 30 JAEDMN CCOC(=O)CCCc1ccc(C#N)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)CN ZINC001219332402 1067347048 /nfs/dbraw/zinc/34/70/48/1067347048.db2.gz GFKSCQCRGTZIGW-UHFFFAOYSA-N 0 1 460.491 -1.310 20 30 JAEDMN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]2(CC)c1cccc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)c1 ZINC001219534406 1067346665 /nfs/dbraw/zinc/34/66/65/1067346665.db2.gz XQBKVXAXHUVKTL-RUMRUAAYSA-N 0 1 498.540 -1.619 20 30 JAEDMN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)NC[C@H]3COCCN3)=CCS[C@H]12)c1csc(N)n1 ZINC001220431924 1067353550 /nfs/dbraw/zinc/35/35/50/1067353550.db2.gz SVGPMAVVLANPNP-CFLOZQMYSA-N 0 1 481.560 -1.536 20 30 JAEDMN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)NC[C@@H]3COCCN3)=CCS[C@H]12)c1csc(N)n1 ZINC001220431925 1067353677 /nfs/dbraw/zinc/35/36/77/1067353677.db2.gz SVGPMAVVLANPNP-VFDHRJGPSA-N 0 1 481.560 -1.536 20 30 JAEDMN Cn1c(=O)cc(N2CCC[C@@H](NC(=O)CNC(=O)CN)C2)n(Cc2cc(F)ccc2C#N)c1=O ZINC001220540669 1067354212 /nfs/dbraw/zinc/35/42/12/1067354212.db2.gz ZJNOJRUQYIOXTL-QGZVFWFLSA-N 0 1 471.493 -1.234 20 30 JAEDMN N#Cc1ccccc1C(=O)N1CCC(NC(=O)CNC(=O)CNC(=O)CNC(=O)CN)CC1 ZINC001220915283 1067357854 /nfs/dbraw/zinc/35/78/54/1067357854.db2.gz UVADJTCHZWZBMN-UHFFFAOYSA-N 0 1 457.491 -2.414 20 30 JAEDMN C#C[C@](C)(N)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)OCC)C(=O)OCC ZINC001221232245 1067359146 /nfs/dbraw/zinc/35/91/46/1067359146.db2.gz GVFZPFZTKHBUMI-JMERFSKESA-N 0 1 458.537 -1.741 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1CNCCO1)C(=O)OCC ZINC001221232384 1067359030 /nfs/dbraw/zinc/35/90/30/1067359030.db2.gz KAHFTKYGSZBKCR-IHRRRGAJSA-N 0 1 476.552 -2.103 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H]1CNCCO1)C(=O)OCC ZINC001221232385 1067359264 /nfs/dbraw/zinc/35/92/64/1067359264.db2.gz KAHFTKYGSZBKCR-MELADBBJSA-N 0 1 476.552 -2.103 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H](N)COC)C(=O)OCC ZINC001221232558 1067359244 /nfs/dbraw/zinc/35/92/44/1067359244.db2.gz KLQGVFBQVQQYCR-AVGNSLFASA-N 0 1 464.541 -2.118 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H](N)COC(C)=O)C(=O)OCC ZINC001221232593 1067359335 /nfs/dbraw/zinc/35/93/35/1067359335.db2.gz KRJBCYZBAHOINW-IHRRRGAJSA-N 0 1 492.551 -2.201 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H]1CNCCC1=O)C(=O)OCC ZINC001221232881 1067359777 /nfs/dbraw/zinc/35/97/77/1067359777.db2.gz OCGCPWWLSIQYJL-IHRRRGAJSA-N 0 1 488.563 -1.913 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1CNCCC1=O)C(=O)OCC ZINC001221232889 1067359492 /nfs/dbraw/zinc/35/94/92/1067359492.db2.gz OCGCPWWLSIQYJL-RDBSUJKOSA-N 0 1 488.563 -1.913 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@@H]1COC(C)(C)N1)C(=O)OCC ZINC001221233254 1067359963 /nfs/dbraw/zinc/35/99/63/1067359963.db2.gz WBPCJXWIOCEJQU-IHRRRGAJSA-N 0 1 490.579 -1.367 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C[C@@H]1COCCN1)C(=O)OCC ZINC001221233270 1067360256 /nfs/dbraw/zinc/36/02/56/1067360256.db2.gz WPMJPTTZRJUDJY-ILXRZTDVSA-N 0 1 490.579 -1.713 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C[C@H]1COCCN1)C(=O)OCC ZINC001221233271 1067360069 /nfs/dbraw/zinc/36/00/69/1067360069.db2.gz WPMJPTTZRJUDJY-KKUMJFAQSA-N 0 1 490.579 -1.713 20 30 JAEDMN NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CC=C[C@H]1C=O ZINC001239327663 1067370681 /nfs/dbraw/zinc/37/06/81/1067370681.db2.gz YEECVZDETXGRLF-ARFHVFGLSA-N 0 1 462.507 -2.875 20 30 JAEDMN NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CC=C[C@H]1C=O ZINC001239327664 1067370596 /nfs/dbraw/zinc/37/05/96/1067370596.db2.gz YEECVZDETXGRLF-XHSDSOJGSA-N 0 1 462.507 -2.875 20 30 JAEDMN COC(=O)C1C[C@@H]2CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](C1)N2C(=O)OC(C)(C)C ZINC001257776462 1067383545 /nfs/dbraw/zinc/38/35/45/1067383545.db2.gz HADFFZYZJHILEL-HQVYMGTRSA-N 0 1 460.524 -1.062 20 30 JAEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NS(=O)(=O)C(F)F)C(=O)OCC ZINC001259964286 1067386846 /nfs/dbraw/zinc/38/68/46/1067386846.db2.gz KNKIGNFKWIEWCV-UWVGGRQHSA-N 0 1 477.508 -1.066 20 30 JAEDMN