smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O)c1ccc(C)cc1C ZINC000218289705 205947360 /nfs/dbraw/zinc/94/73/60/205947360.db2.gz WRJRRDBQPFBSKI-PXNSSMCTSA-N 0 0 388.533 3.725 40 70 GHIBRN COc1ccc(O[C@@H](C)C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 ZINC000218751997 205950849 /nfs/dbraw/zinc/95/08/49/205950849.db2.gz CNUZMYCRWGJHDU-LIRRHRJNSA-N 0 0 385.460 3.890 40 70 GHIBRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCCN1CCCc2ccccc21 ZINC000218761470 535817905 /nfs/dbraw/zinc/81/79/05/535817905.db2.gz NGBCLBFGVIBTPP-JOCHJYFZSA-N 0 0 382.504 3.812 40 70 GHIBRN Cc1cccc(N2CCO[C@@H]2c2cn(Cc3cccc(Br)c3)nn2)c1 ZINC000216760257 570305585 /nfs/dbraw/zinc/30/55/85/570305585.db2.gz SPVZWBDDQQNVPC-LJQANCHMSA-N 0 0 399.292 3.933 40 70 GHIBRN CC[C@@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218072705 570324749 /nfs/dbraw/zinc/32/47/49/570324749.db2.gz JNBTYKVPROTMPB-DNVCBOLYSA-N 0 0 391.558 3.979 40 70 GHIBRN COc1ccc(-c2noc(CN(C)C(=O)c3cccc(Cl)c3)n2)c(OC)c1 ZINC000217854279 570321999 /nfs/dbraw/zinc/32/19/99/570321999.db2.gz JCYLPFSEUBXCDO-UHFFFAOYSA-N 0 0 387.823 3.679 40 70 GHIBRN COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000217930833 570322789 /nfs/dbraw/zinc/32/27/89/570322789.db2.gz XXDYTSAUJLMJSH-MPNRVQBSSA-N 0 0 381.428 3.856 40 70 GHIBRN COc1ccc(-c2noc(CN(C)C(=O)c3ccccc3SC)n2)c(OC)c1 ZINC000218194446 570327503 /nfs/dbraw/zinc/32/75/03/570327503.db2.gz AJHGTVDKKCYAEM-UHFFFAOYSA-N 0 0 399.472 3.748 40 70 GHIBRN CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@@H](C)Oc1ccc(F)cc1 ZINC000218707653 570339381 /nfs/dbraw/zinc/33/93/81/570339381.db2.gz XDIDYAZLBHBLDU-GFCCVEGCSA-N 0 0 375.425 3.753 40 70 GHIBRN CCOc1ccc(CNC(=O)[C@H](CC)Oc2ccc(OC)cc2)cc1OCC ZINC000218754814 570340408 /nfs/dbraw/zinc/34/04/08/570340408.db2.gz ABYJEFCFLPUDBI-IBGZPJMESA-N 0 0 387.476 3.966 40 70 GHIBRN COc1ccc(-c2nnc([C@@H]3CCCN(C(=O)c4ccc(F)cc4)C3)o2)cc1 ZINC000216656385 570304019 /nfs/dbraw/zinc/30/40/19/570304019.db2.gz NXLFRUUJKYDXDQ-MRXNPFEDSA-N 0 0 381.407 3.904 40 70 GHIBRN CC[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000217870718 570322467 /nfs/dbraw/zinc/32/24/67/570322467.db2.gz GFMFCESLMYLQSR-MRXNPFEDSA-N 0 0 396.306 3.734 40 70 GHIBRN Cc1cc(OCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc(C)c1Cl ZINC000159828190 570711645 /nfs/dbraw/zinc/71/16/45/570711645.db2.gz XFWBUYYJOYSYNP-CQSZACIVSA-N 0 0 395.908 3.617 40 70 GHIBRN CCc1ccc(Cn2cc([C@@H]3SCC(=O)N3Cc3ccccc3)nn2)cc1 ZINC000216683032 205934077 /nfs/dbraw/zinc/93/40/77/205934077.db2.gz XWISTCCMDBUNDY-NRFANRHFSA-N 0 0 378.501 3.663 40 70 GHIBRN COc1ccc(-c2noc(CN(C)C(=O)c3cc4cccc(OC)c4o3)n2)cc1 ZINC000218619552 570338135 /nfs/dbraw/zinc/33/81/35/570338135.db2.gz RWWHBXKVGXRRRX-UHFFFAOYSA-N 0 0 393.399 3.772 40 70 GHIBRN CC[C@@H](NC(=O)CCCOc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218728221 570339621 /nfs/dbraw/zinc/33/96/21/570339621.db2.gz BDYHIEKGGNFQRW-LJQANCHMSA-N 0 0 375.490 3.517 40 70 GHIBRN CCOc1ccc(CNC(=O)CCCOc2ccc(OC)cc2)cc1OCC ZINC000218739621 570340083 /nfs/dbraw/zinc/34/00/83/570340083.db2.gz XYGPBGXBBIMSED-UHFFFAOYSA-N 0 0 387.476 3.968 40 70 GHIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1nc(-c2ccc(C)cc2)no1 ZINC000218759702 570340764 /nfs/dbraw/zinc/34/07/64/570340764.db2.gz JILCYXUUSWFLLC-SFHVURJKSA-N 0 0 381.432 3.527 40 70 GHIBRN O=C1CS[C@@H](c2cn(Cc3ccccc3Cl)nn2)N1Cc1ccccc1 ZINC000216681688 205934083 /nfs/dbraw/zinc/93/40/83/205934083.db2.gz NQSNEOHENLTUEV-IBGZPJMESA-N 0 0 384.892 3.754 40 70 GHIBRN COc1ccc(CNC(=O)CSCc2ccccc2Cl)c(OC)c1OC ZINC000218027280 570324107 /nfs/dbraw/zinc/32/41/07/570324107.db2.gz HSXRVYFANFFDCA-UHFFFAOYSA-N 0 0 395.908 3.915 40 70 GHIBRN COc1ccc(CSCC(=O)NCCCc2ccc(OC)c(OC)c2)cc1 ZINC000218114453 570325551 /nfs/dbraw/zinc/32/55/51/570325551.db2.gz QNPIKNGPSJXPCU-UHFFFAOYSA-N 0 0 389.517 3.695 40 70 GHIBRN CC[C@@H](NC(=O)CSCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218011561 205943043 /nfs/dbraw/zinc/94/30/43/205943043.db2.gz YPSUKYPZDHIMLZ-GOSISDBHSA-N 0 0 377.531 3.591 40 70 GHIBRN CN1CCN(c2cc(Nc3ccc(OCc4ccccc4)cc3)ncn2)CC1 ZINC000216847470 136203196 /nfs/dbraw/zinc/20/31/96/136203196.db2.gz KRBKNQODAWSISG-UHFFFAOYSA-N 0 0 375.476 3.551 40 70 GHIBRN CC[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000217870784 570322494 /nfs/dbraw/zinc/32/24/94/570322494.db2.gz GFMFCESLMYLQSR-INIZCTEOSA-N 0 0 396.306 3.734 40 70 GHIBRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 ZINC000218760415 570340756 /nfs/dbraw/zinc/34/07/56/570340756.db2.gz YPFIIIYOBBAKPA-LJQANCHMSA-N 0 0 395.459 3.870 40 70 GHIBRN O=C1CS[C@H](c2cn(Cc3ccccc3Cl)nn2)N1Cc1ccccc1 ZINC000216681736 205933709 /nfs/dbraw/zinc/93/37/09/205933709.db2.gz NQSNEOHENLTUEV-LJQANCHMSA-N 0 0 384.892 3.754 40 70 GHIBRN COc1ccc(C(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1 ZINC000216645283 205934181 /nfs/dbraw/zinc/93/41/81/205934181.db2.gz IQNCTDFIUXIEBN-HNNXBMFYSA-N 0 0 381.407 3.904 40 70 GHIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(OC(C)C)c(OC)c1 ZINC000218754933 205951145 /nfs/dbraw/zinc/95/11/45/205951145.db2.gz BOIUJCARRZCVFQ-IBGZPJMESA-N 0 0 387.476 3.965 40 70 GHIBRN COc1ccc(-c2nnc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)o2)cc1 ZINC000216656425 570303962 /nfs/dbraw/zinc/30/39/62/570303962.db2.gz NXLFRUUJKYDXDQ-INIZCTEOSA-N 0 0 381.407 3.904 40 70 GHIBRN Brc1cccc(Cn2cc([C@H]3OCCN3c3ccccc3)nn2)c1 ZINC000216756500 570305640 /nfs/dbraw/zinc/30/56/40/570305640.db2.gz ABAVSFXYNDETKB-GOSISDBHSA-N 0 0 385.265 3.624 40 70 GHIBRN CC[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218680178 570338967 /nfs/dbraw/zinc/33/89/67/570338967.db2.gz AAGNQRDCGZWJTA-ACJLOTCBSA-N 0 0 395.908 3.778 40 70 GHIBRN C[C@@H](Oc1ccc(F)cc1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 ZINC000218705633 570339356 /nfs/dbraw/zinc/33/93/56/570339356.db2.gz CLVHESMAAZLWAV-LLVKDONJSA-N 0 0 375.787 3.613 40 70 GHIBRN COc1ccc(O[C@H](C)C(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1 ZINC000218751814 205950838 /nfs/dbraw/zinc/95/08/38/205950838.db2.gz BGJDMCWOOJWNNL-KUHUBIRLSA-N 0 0 385.460 3.890 40 70 GHIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)N(C)Cc1nc(-c2ccccc2)no1 ZINC000218760345 570340652 /nfs/dbraw/zinc/34/06/52/570340652.db2.gz URHGZNNUXKGMEF-SFHVURJKSA-N 0 0 381.432 3.561 40 70 GHIBRN O=C1CS[C@@H](c2cn(Cc3cccc(Cl)c3)nn2)N1Cc1ccccc1 ZINC000216681814 205933599 /nfs/dbraw/zinc/93/35/99/205933599.db2.gz DTGGGBDDKILQHT-IBGZPJMESA-N 0 0 384.892 3.754 40 70 GHIBRN CC[C@H](NC(=O)[C@H](C)Sc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218061707 205943428 /nfs/dbraw/zinc/94/34/28/205943428.db2.gz BOIBEUXPRTXWAG-KSSFIOAISA-N 0 0 377.531 3.838 40 70 GHIBRN CSc1nc(Nc2ccc(C(F)(F)F)cc2)cc(N2CCN(C)CC2)n1 ZINC000216851802 136203185 /nfs/dbraw/zinc/20/31/85/136203185.db2.gz DYMUEULAYWMATH-UHFFFAOYSA-N 0 0 383.443 3.713 40 70 GHIBRN Cc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000218360251 570332697 /nfs/dbraw/zinc/33/26/97/570332697.db2.gz CYLUEZGCKCGGNH-ZWKOTPCHSA-N 0 0 388.533 3.644 40 70 GHIBRN CS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000218401589 570333424 /nfs/dbraw/zinc/33/34/24/570333424.db2.gz BIOWWQLEMFXWRI-UHFFFAOYSA-N 0 0 394.452 3.541 40 70 GHIBRN C[C@@H](C(=O)NC1CCCCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000218473504 570335307 /nfs/dbraw/zinc/33/53/07/570335307.db2.gz QZXBSMLOCVODBO-AWEZNQCLSA-N 0 0 386.945 3.724 40 70 GHIBRN Cc1cc(C(=O)Nc2ccc(OC3CCCC3)cc2)ccc1NS(C)(=O)=O ZINC000218595872 570337339 /nfs/dbraw/zinc/33/73/39/570337339.db2.gz PLJUYVJYNPHNMG-UHFFFAOYSA-N 0 0 388.489 3.940 40 70 GHIBRN CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000217933381 570322705 /nfs/dbraw/zinc/32/27/05/570322705.db2.gz BQZHGXDOUFLIHX-VQHVLOKHSA-N 0 0 397.818 3.791 40 70 GHIBRN CN(Cc1nc(-c2ccccc2)no1)C(=O)CN1c2cccc3cccc(c23)C1=O ZINC000218321048 570331044 /nfs/dbraw/zinc/33/10/44/570331044.db2.gz WCPOPQWSALLDMH-UHFFFAOYSA-N 0 0 398.422 3.509 40 70 GHIBRN C[C@@H](C(=O)NCCC1=CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000218469459 570335122 /nfs/dbraw/zinc/33/51/22/570335122.db2.gz SYYRXUFLGAAFLT-AWEZNQCLSA-N 0 0 384.929 3.501 40 70 GHIBRN CC[C@@H](NC(=O)[C@@H](C)Sc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218061468 205943345 /nfs/dbraw/zinc/94/33/45/205943345.db2.gz BOIBEUXPRTXWAG-RDTXWAMCSA-N 0 0 377.531 3.838 40 70 GHIBRN COc1ccc(CNC(=O)CSCc2ccccc2C)c(OC)c1OC ZINC000218013532 570323777 /nfs/dbraw/zinc/32/37/77/570323777.db2.gz CIZNOMGLLNXCRG-UHFFFAOYSA-N 0 0 375.490 3.570 40 70 GHIBRN CC[C@H](NC(=O)[C@@H](C)SCc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218072791 570324625 /nfs/dbraw/zinc/32/46/25/570324625.db2.gz JNBTYKVPROTMPB-BEFAXECRSA-N 0 0 391.558 3.979 40 70 GHIBRN CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)CC)cc1)c1ccc(C)cc1C ZINC000218443388 570334546 /nfs/dbraw/zinc/33/45/46/570334546.db2.gz MVZJUSWBVAFJNI-FQEVSTJZSA-N 0 0 388.533 3.970 40 70 GHIBRN CCc1ccc(Cn2cc([C@H]3SCC(=O)N3Cc3ccccc3)nn2)cc1 ZINC000216683073 570304402 /nfs/dbraw/zinc/30/44/02/570304402.db2.gz XWISTCCMDBUNDY-OAQYLSRUSA-N 0 0 378.501 3.663 40 70 GHIBRN COc1ccc(CSCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 ZINC000218111907 570325293 /nfs/dbraw/zinc/32/52/93/570325293.db2.gz AWWKMXKJZCQDOD-UHFFFAOYSA-N 0 0 384.501 3.803 40 70 GHIBRN Cc1cc(OCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc(C)c1Cl ZINC000159828029 205807102 /nfs/dbraw/zinc/80/71/02/205807102.db2.gz XFWBUYYJOYSYNP-AWEZNQCLSA-N 0 0 395.908 3.617 40 70 GHIBRN CC[C@@H](NC(=O)CCSc1ccccc1)c1ccc(S(C)(=O)=O)cc1 ZINC000218083933 205944361 /nfs/dbraw/zinc/94/43/61/205944361.db2.gz DQCAXQIDXJPUDL-GOSISDBHSA-N 0 0 377.531 3.840 40 70 GHIBRN COc1ccc(/C=C/C(=O)NCCCN2CCCc3ccccc32)cc1OC ZINC000217927159 536584950 /nfs/dbraw/zinc/58/49/50/536584950.db2.gz SDQZCCMHAPSKKP-ACCUITESSA-N 0 0 380.488 3.676 40 70 GHIBRN COc1ccc(-c2noc(CN(C)C(=O)CSc3ccccc3)n2)c(OC)c1 ZINC000217974584 570323061 /nfs/dbraw/zinc/32/30/61/570323061.db2.gz ACHHIBWTQLCULS-UHFFFAOYSA-N 0 0 399.472 3.505 40 70 GHIBRN COc1ccc(/C=C/C(=O)NCc2cccc(OC(C)C)c2)c(OC)c1OC ZINC000218184561 570327264 /nfs/dbraw/zinc/32/72/64/570327264.db2.gz QOOWKVWOVCPVGG-ZRDIBKRKSA-N 0 0 385.460 3.829 40 70 GHIBRN CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)CC)cc1)c1ccc(C)cc1C ZINC000218443307 570334564 /nfs/dbraw/zinc/33/45/64/570334564.db2.gz MVZJUSWBVAFJNI-HXUWFJFHSA-N 0 0 388.533 3.970 40 70 GHIBRN COc1ccc(C(=O)N2CCC(c3nnc(-c4ccc(OC)cc4)o3)CC2)cc1 ZINC000216636628 205933309 /nfs/dbraw/zinc/93/33/09/205933309.db2.gz OGJYMUMVDLVKJF-UHFFFAOYSA-N 0 0 393.443 3.774 40 70 GHIBRN O=C(/C=C/c1ccccc1)NCc1nc(-c2cccc(Br)c2)no1 ZINC000217886155 570322362 /nfs/dbraw/zinc/32/23/62/570322362.db2.gz NTTBYRMNAVYYDS-MDZDMXLPSA-N 0 0 384.233 3.829 40 70 GHIBRN COc1cccc(-c2noc(CNC(=O)[C@@H](C)Sc3ccc(C)cc3)n2)c1 ZINC000218143370 205945011 /nfs/dbraw/zinc/94/50/11/205945011.db2.gz UQTURVZRYJDBIN-CQSZACIVSA-N 0 0 383.473 3.851 40 70 GHIBRN CN(c1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc1)S(C)(=O)=O ZINC000218334561 205948334 /nfs/dbraw/zinc/94/83/34/205948334.db2.gz FHLLIHKJCLYSOQ-UHFFFAOYSA-N 0 0 388.489 3.656 40 70 GHIBRN CCN(Cc1nc(-c2cccs2)no1)C(=O)[C@H](C)Oc1ccc(F)cc1 ZINC000218707745 570339410 /nfs/dbraw/zinc/33/94/10/570339410.db2.gz XDIDYAZLBHBLDU-LBPRGKRZSA-N 0 0 375.425 3.753 40 70 GHIBRN COc1ccc(OCCCC(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1 ZINC000218743065 570340394 /nfs/dbraw/zinc/34/03/94/570340394.db2.gz BTBVUEGGQCNWNU-UHFFFAOYSA-N 0 0 395.459 3.871 40 70 GHIBRN COc1ccc(O[C@H](C)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1 ZINC000218751722 570340425 /nfs/dbraw/zinc/34/04/25/570340425.db2.gz BGJDMCWOOJWNNL-AUUYWEPGSA-N 0 0 385.460 3.890 40 70 GHIBRN CC[C@H](NC(=O)c1ccc(N(CC)S(C)(=O)=O)cc1)c1ccc(C)cc1C ZINC000218782646 570341012 /nfs/dbraw/zinc/34/10/12/570341012.db2.gz JBTYAUQYAOHGIK-FQEVSTJZSA-N 0 0 388.533 3.970 40 70 GHIBRN Cc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 ZINC000217165931 208827471 /nfs/dbraw/zinc/82/74/71/208827471.db2.gz WKHGWTWPTYQFCR-PGMHBOJBSA-N 0 0 390.439 3.554 40 70 GHIBRN COc1ccc(-c2noc(CN(C)C(=O)CCCOc3ccc(C)cc3)n2)cc1 ZINC000218733934 208838566 /nfs/dbraw/zinc/83/85/66/208838566.db2.gz XINZKMRBFNHLNU-UHFFFAOYSA-N 0 0 395.459 3.871 40 70 GHIBRN CC[C@@H](NC(=O)CSCc1ccccc1C)c1ccc(S(C)(=O)=O)cc1 ZINC000218018320 570324125 /nfs/dbraw/zinc/32/41/25/570324125.db2.gz ZVVUPGRXMJJOTR-LJQANCHMSA-N 0 0 391.558 3.899 40 70 GHIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1nc(-c2cccc(C)c2)no1 ZINC000218759620 570340734 /nfs/dbraw/zinc/34/07/34/570340734.db2.gz CVHSFVMZZVGPDH-SFHVURJKSA-N 0 0 381.432 3.527 40 70 GHIBRN COc1ccc(OCCCC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 ZINC000218742934 208838572 /nfs/dbraw/zinc/83/85/72/208838572.db2.gz HHZQXIMFUDMANL-UHFFFAOYSA-N 0 0 381.432 3.563 40 70 GHIBRN COc1ccc(-c2nnc([C@H]3CCCN(C(=O)Cc4ccccc4)C3)o2)cc1 ZINC000216656331 570304041 /nfs/dbraw/zinc/30/40/41/570304041.db2.gz QEICMWVSYPQLGW-SFHVURJKSA-N 0 0 377.444 3.694 40 70 GHIBRN Cc1cccc(N2CCO[C@H]2c2cn(Cc3cccc(Br)c3)nn2)c1 ZINC000216760308 570305569 /nfs/dbraw/zinc/30/55/69/570305569.db2.gz SPVZWBDDQQNVPC-IBGZPJMESA-N 0 0 399.292 3.933 40 70 GHIBRN COc1ccc(CSCC(=O)N(C)Cc2nc(-c3cccs3)no2)cc1 ZINC000218118475 570325742 /nfs/dbraw/zinc/32/57/42/570325742.db2.gz 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