smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1cccc(F)c1)C(=O)Cc1ccc([O-])cc1Cl ZINC000159541763 332656862 /nfs/dbraw/zinc/65/68/62/332656862.db2.gz LOBPZPIGRSYICT-UHFFFAOYSA-N -1 3 321.779 3.776 20 70 DHIDHM C[C@H](Cc1ccccc1Cl)C(=O)NCc1ccc([O-])c(F)c1 ZINC000160733789 333483023 /nfs/dbraw/zinc/48/30/23/333483023.db2.gz LNRSCDZVSDEIEJ-LLVKDONJSA-N -1 3 321.779 3.680 20 70 DHIDHM O=C(Nc1ncccc1[O-])c1ccccc1Cc1ccccc1 ZINC000216836097 337233284 /nfs/dbraw/zinc/23/32/84/337233284.db2.gz XKKMQMFUHLMDPN-UHFFFAOYSA-N -1 3 304.349 3.630 20 70 DHIDHM CC[C@H]1c2ccsc2CCN1C(=O)c1cccc(C)c1[O-] ZINC000218573168 340496604 /nfs/dbraw/zinc/49/66/04/340496604.db2.gz SMBNNFXMSHHESE-AWEZNQCLSA-N -1 3 301.411 3.912 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1ccc2oc(C(C)(C)C)nc2c1 ZINC000160259092 519759410 /nfs/dbraw/zinc/75/94/10/519759410.db2.gz JBOZMYOCUYCIJI-UHFFFAOYSA-N -1 3 305.378 3.834 20 70 DHIDHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cccc2Cl)c(F)c1 ZINC000161073819 333796091 /nfs/dbraw/zinc/79/60/91/333796091.db2.gz JSYIJXGMBDSIJI-UHFFFAOYSA-N -1 3 313.781 3.897 20 70 DHIDHM O=C(CCSc1ccc(Cl)cc1)Nc1ncccc1[O-] ZINC000216634953 336263667 /nfs/dbraw/zinc/26/36/67/336263667.db2.gz UAHCXLARWMPVIL-UHFFFAOYSA-N -1 3 308.790 3.562 20 70 DHIDHM Cc1cccc(C(=O)N2CCCc3cccc([O-])c32)c1Cl ZINC000160368463 338547975 /nfs/dbraw/zinc/54/79/75/338547975.db2.gz RFZYJRHLRBKHDJ-UHFFFAOYSA-N -1 3 301.773 3.947 20 70 DHIDHM CCCCN(C)c1ccc(NC([O-])=NO[C@@H]2CCCCO2)cc1 ZINC000159904918 520435252 /nfs/dbraw/zinc/43/52/52/520435252.db2.gz BSVVABXVRGJYSY-MRXNPFEDSA-N -1 3 321.421 3.503 20 70 DHIDHM CCCCN(C)c1ccc(NC(=O)[N-]O[C@@H]2CCCCO2)cc1 ZINC000159904918 520435264 /nfs/dbraw/zinc/43/52/64/520435264.db2.gz BSVVABXVRGJYSY-MRXNPFEDSA-N -1 3 321.421 3.503 20 70 DHIDHM CCCn1ccc2cc(NC([O-])=NO[C@@H]3CCCCO3)ccc21 ZINC000159660324 521656757 /nfs/dbraw/zinc/65/67/57/521656757.db2.gz IOVRFOLSRHKPOS-MRXNPFEDSA-N -1 3 317.389 3.631 20 70 DHIDHM CCCn1ccc2cc(NC(=O)[N-]O[C@@H]3CCCCO3)ccc21 ZINC000159660324 521656761 /nfs/dbraw/zinc/65/67/61/521656761.db2.gz IOVRFOLSRHKPOS-MRXNPFEDSA-N -1 3 317.389 3.631 20 70 DHIDHM COc1cc(C(=O)Nc2cccc(C(C)C)c2)cc(OC)c1[O-] ZINC000161005839 522158236 /nfs/dbraw/zinc/15/82/36/522158236.db2.gz XLONXPJBLFAJJR-UHFFFAOYSA-N -1 3 315.369 3.785 20 70 DHIDHM CCc1cc(=O)[n-]c(CN(Cc2ccco2)Cc2ccccc2)n1 ZINC000160540959 332816790 /nfs/dbraw/zinc/81/67/90/332816790.db2.gz LMQMTADVCYJOFS-UHFFFAOYSA-N -1 3 323.396 3.540 20 70 DHIDHM COc1cc(C(=O)Nc2ccc(C)cc2Cl)cc(OC)c1[O-] ZINC000160750961 333488992 /nfs/dbraw/zinc/48/89/92/333488992.db2.gz BFWXVWHVMRKBMQ-UHFFFAOYSA-N -1 3 321.760 3.624 20 70 DHIDHM O=C(CSc1ccc2ccccc2c1)Nc1ncccc1[O-] ZINC000216634601 336263634 /nfs/dbraw/zinc/26/36/34/336263634.db2.gz DTYHBYGUQAYKTM-UHFFFAOYSA-N -1 3 310.378 3.671 20 70 DHIDHM CC(C)CON=C([O-])Nc1cc(C(C)(C)C)nn1C(C)(C)C ZINC000159989693 519759379 /nfs/dbraw/zinc/75/93/79/519759379.db2.gz CXMLDAITMUFORF-UHFFFAOYSA-N -1 3 310.442 3.645 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C ZINC000159989693 519759382 /nfs/dbraw/zinc/75/93/82/519759382.db2.gz CXMLDAITMUFORF-UHFFFAOYSA-N -1 3 310.442 3.645 20 70 DHIDHM O=C(Nc1cc(Cl)ccc1[O-])c1ccn(C2CCCC2)n1 ZINC000159657072 527114170 /nfs/dbraw/zinc/11/41/70/527114170.db2.gz DDQHANCSWGXCIB-UHFFFAOYSA-N -1 3 305.765 3.610 20 70 DHIDHM CC[C@H](C)N(Cc1ccccc1)C(=O)c1ccc(OC)cc1[O-] ZINC000218559698 340496534 /nfs/dbraw/zinc/49/65/34/340496534.db2.gz FKQBKEULIFKDOO-AWEZNQCLSA-N -1 3 313.397 3.842 20 70 DHIDHM Cc1cc(NC(=O)[N-]OCC(C)C)ccc1Oc1cccnc1 ZINC000159558163 525195408 /nfs/dbraw/zinc/19/54/08/525195408.db2.gz VZPOTHUAULMNDA-UHFFFAOYSA-N -1 3 315.373 3.891 20 70 DHIDHM Cc1n[nH]c(C)c1[C@H](C)CC(=O)Nc1cc(Cl)cc(C)c1[O-] ZINC000160493014 526520477 /nfs/dbraw/zinc/52/04/77/526520477.db2.gz DRMMPOYVNBCEDI-MRVPVSSYSA-N -1 3 321.808 3.826 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1ccc(CCC(F)(F)F)cc1 ZINC000160882150 519759310 /nfs/dbraw/zinc/75/93/10/519759310.db2.gz PUDCRAJXGQRORN-UHFFFAOYSA-N -1 3 304.312 3.891 20 70 DHIDHM COc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(OC)c1[O-] ZINC000160713126 333479603 /nfs/dbraw/zinc/47/96/03/333479603.db2.gz HAFWCRUGSSUTGA-UHFFFAOYSA-N -1 3 321.760 3.624 20 70 DHIDHM Cc1cccc(C(=O)N[C@H]2CCSc3c(F)cccc32)c1[O-] ZINC000216793705 333487468 /nfs/dbraw/zinc/48/74/68/333487468.db2.gz CFYXXMCQWFQCNV-AWEZNQCLSA-N -1 3 317.385 3.807 20 70 DHIDHM COc1cc(C(=O)Nc2ccc(C(C)C)cc2)cc(OC)c1[O-] ZINC000160757774 522154206 /nfs/dbraw/zinc/15/42/06/522154206.db2.gz UKHNSRUIEYCJFP-UHFFFAOYSA-N -1 3 315.369 3.785 20 70 DHIDHM CCc1cc(=O)[n-]c(CN[C@@H](CC)c2ccc(Cl)cc2)n1 ZINC000160653233 523836310 /nfs/dbraw/zinc/83/63/10/523836310.db2.gz SEGJPHKAQVLKRO-AWEZNQCLSA-N -1 3 305.809 3.639 20 70 DHIDHM Cc1cc(Cl)cc(NC(=O)[C@H](C)Sc2ccccn2)c1[O-] ZINC000160937164 333691328 /nfs/dbraw/zinc/69/13/28/333691328.db2.gz XYKBLASWHXUOBL-JTQLQIEISA-N -1 3 322.817 3.868 20 70 DHIDHM CC[C@@H](C)N(Cc1ccccc1)C(=O)c1ccc(OC)cc1[O-] ZINC000218559619 340496560 /nfs/dbraw/zinc/49/65/60/340496560.db2.gz FKQBKEULIFKDOO-CQSZACIVSA-N -1 3 313.397 3.842 20 70 DHIDHM Cc1ccc(-c2nnc(NC(=O)C[C@@H](C)c3ccccc3)[n-]2)o1 ZINC000160423610 333342720 /nfs/dbraw/zinc/34/27/20/333342720.db2.gz AKMPXNKTZWNEAZ-LLVKDONJSA-N -1 3 310.357 3.505 20 70 DHIDHM Cc1ccc(-c2n[n-]c(NC(=O)C[C@@H](C)c3ccccc3)n2)o1 ZINC000160423610 333342721 /nfs/dbraw/zinc/34/27/21/333342721.db2.gz AKMPXNKTZWNEAZ-LLVKDONJSA-N -1 3 310.357 3.505 20 70 DHIDHM Cc1ccc(-c2nc(NC(=O)C[C@@H](C)c3ccccc3)n[n-]2)o1 ZINC000160423610 333342722 /nfs/dbraw/zinc/34/27/22/333342722.db2.gz AKMPXNKTZWNEAZ-LLVKDONJSA-N -1 3 310.357 3.505 20 70 DHIDHM CCCCN(C)c1ccc(NC([O-])=NO[C@H]2CCCCO2)cc1 ZINC000159905053 520436743 /nfs/dbraw/zinc/43/67/43/520436743.db2.gz BSVVABXVRGJYSY-INIZCTEOSA-N -1 3 321.421 3.503 20 70 DHIDHM CCCCN(C)c1ccc(NC(=O)[N-]O[C@H]2CCCCO2)cc1 ZINC000159905053 520436754 /nfs/dbraw/zinc/43/67/54/520436754.db2.gz BSVVABXVRGJYSY-INIZCTEOSA-N -1 3 321.421 3.503 20 70 DHIDHM COc1ccc(N(C)C(=O)c2ccc(C)cc2[O-])cc1Cl ZINC000159933687 338536422 /nfs/dbraw/zinc/53/64/22/338536422.db2.gz PMZAABZCBLNISK-UHFFFAOYSA-N -1 3 305.761 3.639 20 70 DHIDHM Cc1cccc(Cl)c1[N-]S(=O)(=O)c1cccc(F)c1C ZINC000161052894 333791389 /nfs/dbraw/zinc/79/13/89/333791389.db2.gz BMMQVOKDIKVRLS-UHFFFAOYSA-N -1 3 313.781 3.897 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1ccccc1CCC(F)(F)F ZINC000160930252 519759062 /nfs/dbraw/zinc/75/90/62/519759062.db2.gz XSURZAPDAIDHCJ-UHFFFAOYSA-N -1 3 304.312 3.891 20 70 DHIDHM Cc1ccc(F)cc1S(=O)(=O)[N-]c1c(C)cccc1Cl ZINC000161048027 333788613 /nfs/dbraw/zinc/78/86/13/333788613.db2.gz IHCJOSRYDXJTLM-UHFFFAOYSA-N -1 3 313.781 3.897 20 70 DHIDHM CSc1nsc([N-]C(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000159603399 332678354 /nfs/dbraw/zinc/67/83/54/332678354.db2.gz WQUYLONZNIBXDY-UHFFFAOYSA-N -1 3 313.473 3.871 20 70 DHIDHM C[C@]12CC3CC(C(=O)[N-]OCc4cccnc4)(C1)C[C@@](C)(C3)C2 ZINC000160835945 525342411 /nfs/dbraw/zinc/34/24/11/525342411.db2.gz WIJACVDWNBVLEA-AFGAAMFOSA-N -1 3 314.429 3.626 20 70 DHIDHM C[C@@H](Cc1ccc(Cl)cc1)C(=O)NCc1ccc([O-])c(F)c1 ZINC000160312052 332783806 /nfs/dbraw/zinc/78/38/06/332783806.db2.gz BPTVTHDCMHVNRD-NSHDSACASA-N -1 3 321.779 3.680 20 70 DHIDHM Cc1ccc(Br)c(C(=O)Nc2cc(F)ccc2[O-])c1 ZINC000159874712 332719942 /nfs/dbraw/zinc/71/99/42/332719942.db2.gz GNNFKMYEHGUDIM-UHFFFAOYSA-N -1 3 324.149 3.855 20 70 DHIDHM CCc1cc(=O)[n-]c(CN[C@@H](c2ccc(F)cc2)C(C)(C)C)n1 ZINC000160981752 333768366 /nfs/dbraw/zinc/76/83/66/333768366.db2.gz IXGJLMYHCHTHRY-KRWDZBQOSA-N -1 3 317.408 3.761 20 70 DHIDHM COc1cc(C(=O)Nc2cccc3ccccc32)cc(OC)c1[O-] ZINC000161119335 333814866 /nfs/dbraw/zinc/81/48/66/333814866.db2.gz GPGOQYGXEOKDNU-UHFFFAOYSA-N -1 3 323.348 3.815 20 70 DHIDHM C[C@H](Cc1ccc(Cl)cc1)C(=O)NCc1ccc([O-])c(F)c1 ZINC000160312185 332783772 /nfs/dbraw/zinc/78/37/72/332783772.db2.gz BPTVTHDCMHVNRD-LLVKDONJSA-N -1 3 321.779 3.680 20 70 DHIDHM Cc1cccc(Cl)c1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000161057902 333792454 /nfs/dbraw/zinc/79/24/54/333792454.db2.gz OMXVLQHSDUYXEB-UHFFFAOYSA-N -1 3 317.744 3.727 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1 ZINC000159765943 519759198 /nfs/dbraw/zinc/75/91/98/519759198.db2.gz YEDHPHIRJFQKOG-UHFFFAOYSA-N -1 3 317.267 3.556 20 70 DHIDHM CCc1cc(=O)[n-]c(CN[C@H](c2ccc(F)cc2)C(C)(C)C)n1 ZINC000160981877 333768471 /nfs/dbraw/zinc/76/84/71/333768471.db2.gz IXGJLMYHCHTHRY-QGZVFWFLSA-N -1 3 317.408 3.761 20 70 DHIDHM O=C(CCSc1ccccc1Cl)Nc1ncccc1[O-] ZINC000216634671 336263644 /nfs/dbraw/zinc/26/36/44/336263644.db2.gz KHPVBLNAPPJTRU-UHFFFAOYSA-N -1 3 308.790 3.562 20 70 DHIDHM Cc1nc([N-]C(=O)c2cc(-c3ccccc3)no2)cc(C2CC2)n1 ZINC000159877183 338534790 /nfs/dbraw/zinc/53/47/90/338534790.db2.gz IBOGRVBKWXRXTD-UHFFFAOYSA-N -1 3 320.352 3.570 20 70 DHIDHM Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)[N-]OCC(C)C ZINC000160299658 525016317 /nfs/dbraw/zinc/01/63/17/525016317.db2.gz JFSMPDRCMDBIIU-UHFFFAOYSA-N -1 3 321.421 3.689 20 70 DHIDHM Cc1ccc(NC(=O)[N-]OCC(C)C)cc1NC(=O)C(C)(C)C ZINC000160289065 525167887 /nfs/dbraw/zinc/16/78/87/525167887.db2.gz CABLLXLXYBARIC-UHFFFAOYSA-N -1 3 321.421 3.689 20 70 DHIDHM COc1cc(C(=O)Nc2ccccc2C(C)C)cc(OC)c1[O-] ZINC000161324254 522160896 /nfs/dbraw/zinc/16/08/96/522160896.db2.gz UVCSASYXALEWPT-UHFFFAOYSA-N -1 3 315.369 3.785 20 70 DHIDHM CCc1nc2c(s1)[C@@H](N(C)C(=O)c1ccccc1[O-])CCC2 ZINC000159368930 522471092 /nfs/dbraw/zinc/47/10/92/522471092.db2.gz NJKVZRIQKGLYGJ-ZDUSSCGKSA-N -1 3 316.426 3.561 20 70 DHIDHM Cc1cccc(C(=O)N[C@@H]2CCSc3c(F)cccc32)c1[O-] ZINC000216793664 340485655 /nfs/dbraw/zinc/48/56/55/340485655.db2.gz CFYXXMCQWFQCNV-CQSZACIVSA-N -1 3 317.385 3.807 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1ccc(COC2CCCC2)cc1 ZINC000160476237 519759122 /nfs/dbraw/zinc/75/91/22/519759122.db2.gz ZUTQTJAYNNNTHS-UHFFFAOYSA-N -1 3 306.406 3.855 20 70 DHIDHM CCc1nc2c(s1)[C@H](N(C)C(=O)c1ccccc1[O-])CCC2 ZINC000159368812 522477579 /nfs/dbraw/zinc/47/75/79/522477579.db2.gz NJKVZRIQKGLYGJ-CYBMUJFWSA-N -1 3 316.426 3.561 20 70 DHIDHM Cc1n[nH]c(C)c1[C@@H](C)CC(=O)Nc1cc(Cl)cc(C)c1[O-] ZINC000160493159 526511185 /nfs/dbraw/zinc/51/11/85/526511185.db2.gz DRMMPOYVNBCEDI-QMMMGPOBSA-N -1 3 321.808 3.826 20 70 DHIDHM CCCn1ccc2cc(NC([O-])=NO[C@H]3CCCCO3)ccc21 ZINC000159660463 521656505 /nfs/dbraw/zinc/65/65/05/521656505.db2.gz IOVRFOLSRHKPOS-INIZCTEOSA-N -1 3 317.389 3.631 20 70 DHIDHM CCCn1ccc2cc(NC(=O)[N-]O[C@H]3CCCCO3)ccc21 ZINC000159660463 521656509 /nfs/dbraw/zinc/65/65/09/521656509.db2.gz IOVRFOLSRHKPOS-INIZCTEOSA-N -1 3 317.389 3.631 20 70 DHIDHM CCc1cc(=O)[n-]c(CN[C@H](CC)c2ccc(Cl)cc2)n1 ZINC000160653364 523834605 /nfs/dbraw/zinc/83/46/05/523834605.db2.gz SEGJPHKAQVLKRO-CQSZACIVSA-N -1 3 305.809 3.639 20 70 DHIDHM CCc1nc(C(=O)Nc2cc(Cc3ccccc3)ccc2[O-])co1 ZINC000159425945 332108911 /nfs/dbraw/zinc/10/89/11/332108911.db2.gz YWEGXVLYPHIYPD-UHFFFAOYSA-N -1 3 322.364 3.786 20 70 DHIDHM CC(C)(C)Oc1cccc(CCC(=O)Nc2ccccc2[O-])n1 ZINC000160522116 518895119 /nfs/dbraw/zinc/89/51/19/518895119.db2.gz QDEFDJBQVNIDID-UHFFFAOYSA-N -1 3 314.385 3.536 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1 ZINC000159837768 519759230 /nfs/dbraw/zinc/75/92/30/519759230.db2.gz QOKTVHBBSAWNIN-UHFFFAOYSA-N -1 3 318.377 3.569 20 70 DHIDHM Cc1ccc(-c2nnc(NC(=O)C[C@H](C)c3ccccc3)[n-]2)o1 ZINC000160423738 333342736 /nfs/dbraw/zinc/34/27/36/333342736.db2.gz AKMPXNKTZWNEAZ-NSHDSACASA-N -1 3 310.357 3.505 20 70 DHIDHM Cc1ccc(-c2n[n-]c(NC(=O)C[C@H](C)c3ccccc3)n2)o1 ZINC000160423738 333342737 /nfs/dbraw/zinc/34/27/37/333342737.db2.gz AKMPXNKTZWNEAZ-NSHDSACASA-N -1 3 310.357 3.505 20 70 DHIDHM Cc1ccc(-c2nc(NC(=O)C[C@H](C)c3ccccc3)n[n-]2)o1 ZINC000160423738 333342738 /nfs/dbraw/zinc/34/27/38/333342738.db2.gz AKMPXNKTZWNEAZ-NSHDSACASA-N -1 3 310.357 3.505 20 70 DHIDHM C[C@@H](Cc1ccccc1Cl)C(=O)NCc1ccc([O-])c(F)c1 ZINC000160733680 333482946 /nfs/dbraw/zinc/48/29/46/333482946.db2.gz LNRSCDZVSDEIEJ-NSHDSACASA-N -1 3 321.779 3.680 20 70 DHIDHM O=c1nc(CSCCCF)[n-]c2scc(-c3ccco3)c21 ZINC000161138149 527437667 /nfs/dbraw/zinc/43/76/67/527437667.db2.gz SXNXLJYMKRXIEC-UHFFFAOYSA-N -1 3 324.402 3.837 20 70 DHIDHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cccc2Cl)cc1F ZINC000161060206 333791430 /nfs/dbraw/zinc/79/14/30/333791430.db2.gz DBGXRBJNFQJSLY-UHFFFAOYSA-N -1 3 313.781 3.897 20 70 DHIDHM CC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C)ccc1[O-] ZINC000218516155 340496141 /nfs/dbraw/zinc/49/61/41/340496141.db2.gz VRQATUDBZDMSFD-CQSZACIVSA-N -1 3 301.411 3.912 20 70 DHIDHM O=C(Nc1ccc([O-])cc1F)[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000160982256 338573806 /nfs/dbraw/zinc/57/38/06/338573806.db2.gz YBTPPWSKKGVTCZ-IUCAKERBSA-N -1 3 305.271 3.839 20 70 DHIDHM Cc1csc(-c2ccc(NC(=O)[N-]OCC(C)C)cc2)n1 ZINC000159817325 526301745 /nfs/dbraw/zinc/30/17/45/526301745.db2.gz DQGMYTGTMNLZDQ-UHFFFAOYSA-N -1 3 305.403 3.828 20 70 DHIDHM CC(C)CO[N-]C(=O)Nc1cccc(CCC(F)(F)F)c1 ZINC000160890916 519759337 /nfs/dbraw/zinc/75/93/37/519759337.db2.gz CTIVTWZKXBEJRE-UHFFFAOYSA-N -1 3 304.312 3.891 20 70 DHIDHM