smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1csc(C(=O)[O-])c1)Cc1ccc(Cl)cc1 ZINC000689152634 976233799 /nfs/dbraw/zinc/23/37/99/976233799.db2.gz FMTOZILMHKVWCK-UHFFFAOYSA-N -1 1 295.791 3.732 10 0 CHAEMM O=C(c1ccc2ccccc2c1)c1c[n-]c2ccccc2c1=O ZINC000090623672 180015006 /nfs/dbraw/zinc/01/50/06/180015006.db2.gz MQJXYXBBQAYJAD-UHFFFAOYSA-N -1 1 299.329 3.912 10 0 CHAEMM COc1ccc(OC)c(NCc2ccc([O-])c(Cl)c2)c1 ZINC000043476742 175054449 /nfs/dbraw/zinc/05/44/49/175054449.db2.gz SVWJFIWIWKNSOL-UHFFFAOYSA-N -1 1 293.750 3.675 10 0 CHAEMM C[C@H]1CCC[C@@H]1n1c(=S)[n-]nc1-c1ccccc1 ZINC000071208498 176081171 /nfs/dbraw/zinc/08/11/71/176081171.db2.gz ABONAPYROSHPMC-JQWIXIFHSA-N -1 1 259.378 3.969 10 0 CHAEMM CCCc1noc(-c2ccc3ccccc3c2[O-])n1 ZINC000111688046 328374685 /nfs/dbraw/zinc/37/46/85/328374685.db2.gz ZRVIGTIDRBOQIY-UHFFFAOYSA-N -1 1 254.289 3.548 10 0 CHAEMM C[C@@H]1c2sccc2CCN1Cc1csc(C(=O)[O-])c1 ZINC000712351564 977581042 /nfs/dbraw/zinc/58/10/42/977581042.db2.gz LPLAJFPQEMANLI-SECBINFHSA-N -1 1 293.413 3.627 10 0 CHAEMM Cc1ccc(C(=O)c2c[n-]c3cc(F)ccc3c2=O)cc1 ZINC000085346374 179028871 /nfs/dbraw/zinc/02/88/71/179028871.db2.gz RJQJFLXKRYNIMS-UHFFFAOYSA-N -1 1 281.286 3.619 10 0 CHAEMM Cc1ccc2nc(C=C3SC(=S)[N-]C3=O)ccc2c1 ZINC000020413995 171183136 /nfs/dbraw/zinc/18/31/36/171183136.db2.gz KAGWAFSPRXAHHN-GHXNOFRVSA-N -1 1 286.381 3.872 10 0 CHAEMM O=C(c1cc(Cl)ccc1[O-])N1CCC[C@H]2CCCC[C@H]21 ZINC000035219403 172060005 /nfs/dbraw/zinc/06/00/05/172060005.db2.gz YHHYTTGHPHROFN-BXUZGUMPSA-N -1 1 293.794 3.840 10 0 CHAEMM C[C@@H]1CCC[C@H]1n1c(=S)[n-]nc1-c1ccccc1 ZINC000071208499 176081271 /nfs/dbraw/zinc/08/12/71/176081271.db2.gz ABONAPYROSHPMC-ZYHUDNBSSA-N -1 1 259.378 3.969 10 0 CHAEMM CCc1n[n-]c(=S)n1[C@H](C)c1ccc(Cl)cc1 ZINC000049526369 522132671 /nfs/dbraw/zinc/13/26/71/522132671.db2.gz YOLWWGCXFIMGOL-MRVPVSSYSA-N -1 1 267.785 3.766 10 0 CHAEMM Cc1ccccc1[C@@H](C)n1c(=S)[n-]nc1C1CC1 ZINC000049526418 525363683 /nfs/dbraw/zinc/36/36/83/525363683.db2.gz JASXWAIGRBJKLE-SNVBAGLBSA-N -1 1 259.378 3.736 10 0 CHAEMM Cc1nc(C)c([C@H](C)n2c(=S)[n-]nc2C2CC2)s1 ZINC000049534031 526756762 /nfs/dbraw/zinc/75/67/62/526756762.db2.gz NCCGUZMYNGKRPT-ZETCQYMHSA-N -1 1 280.422 3.501 10 0 CHAEMM C[C@@H]1CCC[C@@H](n2c(=S)[n-]nc2C2CC2)[C@@H]1C ZINC000020590411 171260742 /nfs/dbraw/zinc/26/07/42/171260742.db2.gz WJBQPMVKHPCTMD-FXPVBKGRSA-N -1 1 251.399 3.815 10 0 CHAEMM CCCc1n[n-]c(=S)n1[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000020590433 171260839 /nfs/dbraw/zinc/26/08/39/171260839.db2.gz DWLJMENHNQYHGM-GARJFASQSA-N -1 1 253.415 3.890 10 0 CHAEMM CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1c1n[n-]c(=S)[nH]1 ZINC000040541897 174322771 /nfs/dbraw/zinc/32/27/71/174322771.db2.gz FUERWRKUCNGWOI-NJGYIYPDSA-N -1 1 264.181 3.526 10 0 CHAEMM [O-]c1cc(Cl)cnc1-c1ccc(Br)cc1 ZINC000536952540 330382601 /nfs/dbraw/zinc/38/26/01/330382601.db2.gz CMAHNDYPYJFKJL-UHFFFAOYSA-N -1 1 284.540 3.870 10 0 CHAEMM CCC(CC)c1nc2cc(CC(C)C)cc([O-])n2n1 ZINC000725243332 570255136 /nfs/dbraw/zinc/25/51/36/570255136.db2.gz XQLAQZHLBREWSG-UHFFFAOYSA-N -1 1 261.369 3.537 10 0 CHAEMM CSc1nc(-c2ccc(Cl)cc2Cl)cc(=O)[n-]1 ZINC000409431538 1118544841 /nfs/dbraw/zinc/54/48/41/1118544841.db2.gz QYFCBTUEWLUDLC-UHFFFAOYSA-N -1 1 287.171 3.878 10 0 CHAEMM CC(C)CCSc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000005154811 170071173 /nfs/dbraw/zinc/07/11/73/170071173.db2.gz TYNICQPYCFORAI-UHFFFAOYSA-N -1 1 274.389 3.575 10 0 CHAEMM Cc1cccc2ccc(C=C3SC(=S)[N-]C3=O)nc12 ZINC000020413994 171183321 /nfs/dbraw/zinc/18/33/21/171183321.db2.gz CVAMXQJOXDFRKA-XFFZJAGNSA-N -1 1 286.381 3.872 10 0 CHAEMM C[C@@H]1C[C@H](C)CN(c2n[n-]c(=S)n2C2CCCCC2)C1 ZINC000035222131 172064958 /nfs/dbraw/zinc/06/49/58/172064958.db2.gz JQEGTETWLXYOEW-TXEJJXNPSA-N -1 1 294.468 3.928 10 0 CHAEMM O=C([O-])[C@H](c1c(Cl)cccc1Cl)N1CCCCC1 ZINC000037361995 173151926 /nfs/dbraw/zinc/15/19/26/173151926.db2.gz MOSLMZKIRTZEDZ-LBPRGKRZSA-N -1 1 288.174 3.605 10 0 CHAEMM O=C([O-])c1cccc(Nc2nc3ccc(Cl)cc3[nH]2)c1 ZINC000045918843 175386112 /nfs/dbraw/zinc/38/61/12/175386112.db2.gz RSWXLZZDDMYCSA-UHFFFAOYSA-N -1 1 287.706 3.658 10 0 CHAEMM [O-]c1c(Br)ccc2c(Cl)cccc12 ZINC000071477583 176187543 /nfs/dbraw/zinc/18/75/43/176187543.db2.gz YPCRTEIDNXMLKE-UHFFFAOYSA-N -1 1 257.514 3.961 10 0 CHAEMM CC(C)C[C@@H](C)N(C)C(=O)c1cc(Cl)ccc1[O-] ZINC000055482325 519772374 /nfs/dbraw/zinc/77/23/74/519772374.db2.gz CFSJARRLXAGJLI-SNVBAGLBSA-N -1 1 269.772 3.552 10 0 CHAEMM Cc1ccccc1[C@@H](C)n1c(=S)[n-]nc1C(C)C ZINC000049526416 525364928 /nfs/dbraw/zinc/36/49/28/525364928.db2.gz PEYGRVKUDMCGQJ-LLVKDONJSA-N -1 1 261.394 3.982 10 0 CHAEMM Cc1cc2nc(Nc3ccc(C(=O)[O-])cc3)[nH]c2cc1C ZINC000057351785 525677201 /nfs/dbraw/zinc/67/72/01/525677201.db2.gz GXNVVEKXOWXJQS-UHFFFAOYSA-N -1 1 281.315 3.622 10 0 CHAEMM CCc1c([O-])n2nc([C@@H](C)CC)nc2cc1C(C)C ZINC000725242967 570255146 /nfs/dbraw/zinc/25/51/46/570255146.db2.gz CTZHHOCUDCHSHK-JTQLQIEISA-N -1 1 261.369 3.634 10 0 CHAEMM C[C@H](c1ccccc1F)N(C)Cc1cc(C(=O)[O-])cs1 ZINC000711487565 977551462 /nfs/dbraw/zinc/55/14/62/977551462.db2.gz VTTCQMDWXKXJFP-SNVBAGLBSA-N -1 1 293.363 3.778 10 0 CHAEMM CCC(CC)[C@@H](C)NC(=O)c1cc(Cl)ccc1[O-] ZINC000104442036 186003180 /nfs/dbraw/zinc/00/31/80/186003180.db2.gz HMHVBTIATLRZFA-SECBINFHSA-N -1 1 269.772 3.600 10 0 CHAEMM CC1CCN(c2n[n-]c(=S)n2C2CCCCC2)CC1 ZINC000035222040 172064967 /nfs/dbraw/zinc/06/49/67/172064967.db2.gz FKAIJPBBNUZNTQ-UHFFFAOYSA-N -1 1 280.441 3.682 10 0 CHAEMM C[C@H]1C[C@H](C)CN(c2n[n-]c(=S)n2C2CCCCC2)C1 ZINC000035222132 172065584 /nfs/dbraw/zinc/06/55/84/172065584.db2.gz JQEGTETWLXYOEW-RYUDHWBXSA-N -1 1 294.468 3.928 10 0 CHAEMM O=C([O-])[C@@H](c1c(Cl)cccc1Cl)N1CCCCC1 ZINC000037361997 173151711 /nfs/dbraw/zinc/15/17/11/173151711.db2.gz MOSLMZKIRTZEDZ-GFCCVEGCSA-N -1 1 288.174 3.605 10 0 CHAEMM [O-]c1ccc(CNc2cc(F)ccc2F)cc1Cl ZINC000043476723 175054824 /nfs/dbraw/zinc/05/48/24/175054824.db2.gz KLEHUXAXJLIJBC-UHFFFAOYSA-N -1 1 269.678 3.936 10 0 CHAEMM Cc1nc(C(C)C)oc1CSc1nc(C)c(C)c(=O)[n-]1 ZINC000333711614 228211158 /nfs/dbraw/zinc/21/11/58/228211158.db2.gz PYSTWDVANQPNGC-UHFFFAOYSA-N -1 1 293.392 3.511 10 0 CHAEMM CC(C)C[C@H](C)N(C)C(=O)c1cc(Cl)ccc1[O-] ZINC000055482328 519309964 /nfs/dbraw/zinc/30/99/64/519309964.db2.gz CFSJARRLXAGJLI-JTQLQIEISA-N -1 1 269.772 3.552 10 0 CHAEMM CC(C)c1n[n-]c(=S)n1[C@H](C)c1cccc(F)c1 ZINC000049531434 519857948 /nfs/dbraw/zinc/85/79/48/519857948.db2.gz ZXPIZQWCPOQDIU-SECBINFHSA-N -1 1 265.357 3.812 10 0 CHAEMM CCC[C@H](C)c1nc2cc(C3CCC3)cc([O-])n2n1 ZINC000725243164 570255089 /nfs/dbraw/zinc/25/50/89/570255089.db2.gz NISZDEKNQAGSQX-JTQLQIEISA-N -1 1 259.353 3.606 10 0 CHAEMM S=c1[n-]nc(C2CC2)n1Cc1ccccc1Cl ZINC000020589140 171260529 /nfs/dbraw/zinc/26/05/29/171260529.db2.gz SMXPAODLCWLIIB-UHFFFAOYSA-N -1 1 265.769 3.520 10 0 CHAEMM COc1ccc(NCc2ccc([O-])c(Cl)c2)cc1OC ZINC000043476731 175054482 /nfs/dbraw/zinc/05/44/82/175054482.db2.gz NXWLNXUJGNFZSS-UHFFFAOYSA-N -1 1 293.750 3.675 10 0 CHAEMM CC(C)c1n[n-]c(=S)n1[C@@H](C)c1ccccc1F ZINC000049531411 519857656 /nfs/dbraw/zinc/85/76/56/519857656.db2.gz IUCCFWOMXAXHPG-VIFPVBQESA-N -1 1 265.357 3.812 10 0 CHAEMM CCc1n[n-]c(=S)n1[C@H](C)c1cc(C)sc1C ZINC000049509955 522130189 /nfs/dbraw/zinc/13/01/89/522130189.db2.gz UFTMATADLHKMOA-MRVPVSSYSA-N -1 1 267.423 3.791 10 0 CHAEMM Cc1cc(Cl)c2c(Br)c([O-])ccc2n1 ZINC000082788777 178294218 /nfs/dbraw/zinc/29/42/18/178294218.db2.gz IOHJEWARGLSMTQ-UHFFFAOYSA-N -1 1 272.529 3.665 10 0 CHAEMM [O-]c1ccc(CNc2ccc(F)c(F)c2)cc1Cl ZINC000043476825 175054966 /nfs/dbraw/zinc/05/49/66/175054966.db2.gz UFRWQURZYLSTDO-UHFFFAOYSA-N -1 1 269.678 3.936 10 0 CHAEMM C[C@H](NC(=O)c1c([O-])cccc1F)c1cccc(Cl)c1 ZINC000228832949 333297533 /nfs/dbraw/zinc/29/75/33/333297533.db2.gz ZVIURRFDUNWNIB-VIFPVBQESA-N -1 1 293.725 3.676 10 0 CHAEMM C[C@@H](CCc1ccco1)n1c(=S)[n-]nc1C1CC1 ZINC000049569282 524546986 /nfs/dbraw/zinc/54/69/86/524546986.db2.gz SVLPOLIHPASKIW-VIFPVBQESA-N -1 1 263.366 3.605 10 0 CHAEMM C[C@H](NCc1csc(C(=O)[O-])c1)c1ccccc1Cl ZINC000689153943 976234509 /nfs/dbraw/zinc/23/45/09/976234509.db2.gz IRKZCDZLPBWAKG-VIFPVBQESA-N -1 1 295.791 3.951 10 0 CHAEMM CC(C)c1n[n-]c(=S)n1Cc1ccccc1Cl ZINC000020589142 171260347 /nfs/dbraw/zinc/26/03/47/171260347.db2.gz OTILBLOQMMXJFG-UHFFFAOYSA-N -1 1 267.785 3.766 10 0 CHAEMM O=C(c1cccc2ccccc21)c1c[n-]c2ccccc2c1=O ZINC000028864759 171578002 /nfs/dbraw/zinc/57/80/02/171578002.db2.gz PXGAAQBCZMLNDD-UHFFFAOYSA-N -1 1 299.329 3.912 10 0 CHAEMM S=c1[n-]nc(N2CCCCCC2)n1C1CCCCC1 ZINC000035222068 172065261 /nfs/dbraw/zinc/06/52/61/172065261.db2.gz NYCYUBFIMKLPEA-UHFFFAOYSA-N -1 1 280.441 3.826 10 0 CHAEMM CCc1ccc2ccc(Br)c([O-])c2c1 ZINC000071477593 176187645 /nfs/dbraw/zinc/18/76/45/176187645.db2.gz MSSXNXGSBVDLMS-UHFFFAOYSA-N -1 1 251.123 3.870 10 0 CHAEMM O=C(c1ccc(Cl)cc1[O-])N1CCC[C@H]1c1ccco1 ZINC000116048110 267121147 /nfs/dbraw/zinc/12/11/47/267121147.db2.gz YAHUNVZHJCOAAM-LBPRGKRZSA-N -1 1 291.734 3.616 10 0 CHAEMM CCc1c(C)nc(-c2csc3ccccc32)[n-]c1=O ZINC000054462831 523710032 /nfs/dbraw/zinc/71/00/32/523710032.db2.gz VBEXYDMSTHQPKI-UHFFFAOYSA-N -1 1 270.357 3.522 10 0 CHAEMM C[C@@H]1[C@@H](C)CCCN1c1n[n-]c(=S)n1C1CCCC1 ZINC000050566336 525643823 /nfs/dbraw/zinc/64/38/23/525643823.db2.gz CBUJSQOZUZIGRL-WDEREUQCSA-N -1 1 280.441 3.681 10 0 CHAEMM CCc1c(C)nc(SCc2cccc(Cl)c2)[n-]c1=O ZINC000005155404 170071894 /nfs/dbraw/zinc/07/18/94/170071894.db2.gz CVVMQXZFHNDTDK-UHFFFAOYSA-N -1 1 294.807 3.586 10 0 CHAEMM CCc1c(C)nc(SCc2cc(C)ccc2C)[n-]c1=O ZINC000005155349 170071935 /nfs/dbraw/zinc/07/19/35/170071935.db2.gz PYVYIKPIPHDQFH-UHFFFAOYSA-N -1 1 288.416 3.550 10 0 CHAEMM CCc1c(C)nc(SCc2ccccc2Cl)[n-]c1=O ZINC000009941024 170391360 /nfs/dbraw/zinc/39/13/60/170391360.db2.gz KALKQBQVBQUMDJ-UHFFFAOYSA-N -1 1 294.807 3.586 10 0 CHAEMM C[C@@H]1CCCN(c2n[n-]c(=S)n2C2CCCCC2)C1 ZINC000035222051 172065112 /nfs/dbraw/zinc/06/51/12/172065112.db2.gz UWHAJKNBLNWNEY-LLVKDONJSA-N -1 1 280.441 3.682 10 0 CHAEMM CC(C)c1n[n-]c(=S)n1[C@@H](C)c1cccs1 ZINC000035737194 172390831 /nfs/dbraw/zinc/39/08/31/172390831.db2.gz JCYSZTSZRCDHLF-QMMMGPOBSA-N -1 1 253.396 3.735 10 0 CHAEMM CC(=O)Nc1cccc(NCc2ccc([O-])c(Cl)c2)c1 ZINC000043476804 175054813 /nfs/dbraw/zinc/05/48/13/175054813.db2.gz PETRNADWHBOSQO-UHFFFAOYSA-N -1 1 290.750 3.616 10 0 CHAEMM [O-]c1ccc(CNc2cccnc2Cl)cc1Cl ZINC000043478429 175055213 /nfs/dbraw/zinc/05/52/13/175055213.db2.gz LAVRKUPOQRYXPL-UHFFFAOYSA-N -1 1 269.131 3.706 10 0 CHAEMM [O-]c1ccc(-c2nc([C@@H]3CCCCS3)no2)c(F)c1 ZINC000230229365 333316114 /nfs/dbraw/zinc/31/61/14/333316114.db2.gz CCSQLYPKMKRLSH-NSHDSACASA-N -1 1 280.324 3.540 10 0 CHAEMM Cc1ccccc1[C@H](C)n1c(=S)[n-]nc1C1CC1 ZINC000049526419 525419786 /nfs/dbraw/zinc/41/97/86/525419786.db2.gz JASXWAIGRBJKLE-JTQLQIEISA-N -1 1 259.378 3.736 10 0 CHAEMM C[C@H](c1ccc(F)cc1)n1c(C2CC2)n[n-]c1=S ZINC000049509927 526064810 /nfs/dbraw/zinc/06/48/10/526064810.db2.gz IRLSXKZPOQUOKD-MRVPVSSYSA-N -1 1 263.341 3.566 10 0 CHAEMM C[C@H](c1ccccc1F)n1c(C2CC2)n[n-]c1=S ZINC000049531414 526119573 /nfs/dbraw/zinc/11/95/73/526119573.db2.gz MLRQSRCYMZATMT-MRVPVSSYSA-N -1 1 263.341 3.566 10 0 CHAEMM O=C(c1cc(Cl)ccc1[O-])N1CCCC12CCCC2 ZINC000365537981 1119366109 /nfs/dbraw/zinc/36/61/09/1119366109.db2.gz MPVJHNJXACKUJJ-UHFFFAOYSA-N -1 1 279.767 3.594 10 0 CHAEMM Cc1cc(Cl)nc2ccc([O-])c(Br)c12 ZINC000082788525 178293681 /nfs/dbraw/zinc/29/36/81/178293681.db2.gz SHGMIPKAQPUAGG-UHFFFAOYSA-N -1 1 272.529 3.665 10 0 CHAEMM C[C@@H]1CCCCN1c1n[n-]c(=S)n1C1CCCCC1 ZINC000035222032 172065338 /nfs/dbraw/zinc/06/53/38/172065338.db2.gz NWFAQZQKUUBUAE-LLVKDONJSA-N -1 1 280.441 3.825 10 0 CHAEMM CCCCN(C)c1n[n-]c(=S)n1C1CCCCC1 ZINC000035222076 172065808 /nfs/dbraw/zinc/06/58/08/172065808.db2.gz AAJCFJBPLDFTCI-UHFFFAOYSA-N -1 1 268.430 3.682 10 0 CHAEMM [O-]c1ccc(CNc2cc(F)cc(F)c2)cc1Cl ZINC000043476931 175054577 /nfs/dbraw/zinc/05/45/77/175054577.db2.gz RNKQQYIMQNOQRY-UHFFFAOYSA-N -1 1 269.678 3.936 10 0 CHAEMM 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