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)n1c2ccc(C(=O)[O-])cc2[nH+]c1C1CCCCC1 ZINC000040417327 174256148 /nfs/dbraw/zinc/25/61/48/174256148.db2.gz VIRGQGRWROCSIX-UHFFFAOYSA-N 0 2 286.375 4.363 10 0 CIAELN C[C@@H]1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000230176255 333315716 /nfs/dbraw/zinc/31/57/16/333315716.db2.gz ITKOFIBOTWSLPU-APPZFPTMSA-N 0 2 288.174 4.074 10 0 CIAELN C/C=C/COc1cc(NC(=S)OC(C)C)ccc1Cl ZINC000005566339 170114063 /nfs/dbraw/zinc/11/40/63/170114063.db2.gz LBYJZZVZGAZWLU-SNAWJCMRSA-N 0 2 299.823 4.417 10 0 CIAELN Cc1sc2[nH]c(=S)n([C@@H](C)CC(C)C)c(=O)c2c1C ZINC000035698653 172367058 /nfs/dbraw/zinc/36/70/58/172367058.db2.gz AYWZGLYABAAIOL-QMMMGPOBSA-N 0 2 296.461 4.345 10 0 CIAELN Cc1sc2[nH]c(=S)n([C@H]3CCC[C@@H]3C)c(=O)c2c1C ZINC000071208818 176081630 /nfs/dbraw/zinc/08/16/30/176081630.db2.gz NYRKSEFWLPIHOZ-XVKPBYJWSA-N 0 2 294.445 4.099 10 0 CIAELN CCCC[C@H](C)n1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000050890087 521155094 /nfs/dbraw/zinc/15/50/94/521155094.db2.gz YTQJIAMJJYTLKO-QMMMGPOBSA-N 0 2 296.461 4.489 10 0 CIAELN CCC(CC)n1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000035698241 172367306 /nfs/dbraw/zinc/36/73/06/172367306.db2.gz FLPJNUOQOHOHCL-UHFFFAOYSA-N 0 2 282.434 4.099 10 0 CIAELN Cc1ccccc1NC(=S)Nc1ccccc1S ZINC000040176351 174201899 /nfs/dbraw/zinc/20/18/99/174201899.db2.gz JILJOXDPFTXODL-UHFFFAOYSA-N 0 2 274.414 4.093 10 0 CIAELN C[C@H]1CCC[C@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000230176112 333315660 /nfs/dbraw/zinc/31/56/60/333315660.db2.gz GKGSKMGSEGPDIA-IONNQARKSA-N 0 2 288.174 4.074 10 0 CIAELN Cc1[nH]n(C)c(=O)c1-c1cc(Cl)c(Cl)cc1Cl ZINC000675052823 566932715 /nfs/dbraw/zinc/93/27/15/566932715.db2.gz AZENQTPHSSCOOP-UHFFFAOYSA-N 0 2 291.565 4.061 10 0 CIAELN O=c1c2sccc2[nH]c(=S)n1C1CCCCCC1 ZINC000035698553 172366601 /nfs/dbraw/zinc/36/66/01/172366601.db2.gz CKGPCFDCOZXTAB-UHFFFAOYSA-N 0 2 280.418 4.016 10 0 CIAELN C[C@@H]1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000230176267 333315633 /nfs/dbraw/zinc/31/56/33/333315633.db2.gz ITKOFIBOTWSLPU-VXNVDRBHSA-N 0 2 288.174 4.074 10 0 CIAELN O=C([O-])c1ccccc1Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000031460625 567885057 /nfs/dbraw/zinc/88/50/57/567885057.db2.gz HTKGKUISLUERQX-UHFFFAOYSA-N 0 2 298.729 4.330 10 0 in-vitro CIAELN Cc1cc2c(nc(Cl)nc2N2C[C@H](C)C[C@@H](C)C2)s1 ZINC000036276717 136544731 /nfs/dbraw/zinc/54/47/31/136544731.db2.gz GTGUUWGXJVNYMY-RKDXNWHRSA-N 0 2 295.839 4.135 10 0 CIAELN Cc1sc2[nH]c(=S)n([C@H](C)CC(C)C)c(=O)c2c1C ZINC000035698655 172366626 /nfs/dbraw/zinc/36/66/26/172366626.db2.gz AYWZGLYABAAIOL-MRVPVSSYSA-N 0 2 296.461 4.345 10 0 CIAELN CCCCC[C@@H](C)n1c(=O)c2sccc2[nH]c1=S ZINC000042572641 174801229 /nfs/dbraw/zinc/80/12/29/174801229.db2.gz RYLXCQSXUIPDDF-SECBINFHSA-N 0 2 282.434 4.262 10 0 CIAELN C[C@@H]1CCC[C@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000230176104 333315589 /nfs/dbraw/zinc/31/55/89/333315589.db2.gz GKGSKMGSEGPDIA-VXNVDRBHSA-N 0 2 288.174 4.074 10 0 CIAELN CCCC[N@@H+](c1ccc(C(=O)[O-])cc1C)[C@H](C)CC ZINC000110465604 186297184 /nfs/dbraw/zinc/29/71/84/186297184.db2.gz WJNHLXDZMSTLQU-CYBMUJFWSA-N 0 2 263.381 4.098 10 0 CIAELN CCCC[N@H+](c1ccc(C(=O)[O-])cc1C)[C@H](C)CC ZINC000110465604 186297185 /nfs/dbraw/zinc/29/71/85/186297185.db2.gz WJNHLXDZMSTLQU-CYBMUJFWSA-N 0 2 263.381 4.098 10 0 CIAELN Cc1sc2[nH]c(=S)n([C@H]3CCC[C@H]3C)c(=O)c2c1C ZINC000071208820 176081635 /nfs/dbraw/zinc/08/16/35/176081635.db2.gz NYRKSEFWLPIHOZ-XCBNKYQSSA-N 0 2 294.445 4.099 10 0 CIAELN C[C@@H](C1CCCCC1)n1c(=O)c2ccsc2[nH]c1=S ZINC000052341784 524336881 /nfs/dbraw/zinc/33/68/81/524336881.db2.gz YUBJUNDNUIDXLS-VIFPVBQESA-N 0 2 294.445 4.262 10 0 CIAELN CCCn1c2ccc(C(=O)[O-])cc2[nH+]c1C1CCCCC1 ZINC000040417487 174255875 /nfs/dbraw/zinc/25/58/75/174255875.db2.gz ILOUJKRZSGKYQZ-UHFFFAOYSA-N 0 2 286.375 4.192 10 0 CIAELN Cc1sc2[nH]c(=S)n([C@@H]3CCC[C@@H]3C)c(=O)c2c1C ZINC000071208817 176081598 /nfs/dbraw/zinc/08/15/98/176081598.db2.gz NYRKSEFWLPIHOZ-OIBJUYFYSA-N 0 2 294.445 4.099 10 0 CIAELN Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1 ZINC000100318701 570267001 /nfs/dbraw/zinc/26/70/01/570267001.db2.gz IYIGLQSFYOLXCS-UHFFFAOYSA-N 0 2 296.823 4.457 10 0 CIAELN Cc1ccc([C@@H](OC(=O)O)C(C)C)c(Br)c1 ZINC000095934360 185033491 /nfs/dbraw/zinc/03/34/91/185033491.db2.gz XBYHGNYKNBXDER-NSHDSACASA-N 0 2 287.153 4.149 10 0 CIAELN CCCC[N@@H+](c1ccc(C(=O)[O-])cc1C)[C@@H](C)CC ZINC000110465602 186297562 /nfs/dbraw/zinc/29/75/62/186297562.db2.gz WJNHLXDZMSTLQU-ZDUSSCGKSA-N 0 2 263.381 4.098 10 0 CIAELN CCCC[N@H+](c1ccc(C(=O)[O-])cc1C)[C@@H](C)CC ZINC000110465602 186297564 /nfs/dbraw/zinc/29/75/64/186297564.db2.gz WJNHLXDZMSTLQU-ZDUSSCGKSA-N 0 2 263.381 4.098 10 0 CIAELN O=c1c(Cl)c(C(Cl)(Cl)Cl)[nH]c2ccccc21 ZINC000004771914 170014835 /nfs/dbraw/zinc/01/48/35/170014835.db2.gz DRTMMKRMBMLHJZ-UHFFFAOYSA-N 0 2 296.968 4.421 10 0 CIAELN CC(C)(c1ccccc1)c1ccc(OC(=O)O)cc1 ZINC000005358025 170089284 /nfs/dbraw/zinc/08/92/84/170089284.db2.gz UGKSTGOPBDJAGS-UHFFFAOYSA-N 0 2 256.301 4.069 10 0 CIAELN C[C@H]1CCC[C@@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000230176098 333315704 /nfs/dbraw/zinc/31/57/04/333315704.db2.gz GKGSKMGSEGPDIA-CBAPKCEASA-N 0 2 288.174 4.074 10 0 CIAELN C[C@H]1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000230176273 333315719 /nfs/dbraw/zinc/31/57/19/333315719.db2.gz ITKOFIBOTWSLPU-IONNQARKSA-N 0 2 288.174 4.074 10 0 CIAELN CCC[C@H](C)n1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000035697956 172365631 /nfs/dbraw/zinc/36/56/31/172365631.db2.gz GQGQEIMIQSDVTQ-ZETCQYMHSA-N 0 2 282.434 4.099 10 0 CIAELN Cc1ccc(NC(=S)Nc2ccccc2S)cc1 ZINC000040176352 174201427 /nfs/dbraw/zinc/20/14/27/174201427.db2.gz AEHYJAUDQPQWOR-UHFFFAOYSA-N 0 2 274.414 4.093 10 0 CIAELN Cc1ccc([C@H](OC(=O)O)C(C)C)c(Br)c1 ZINC000095934359 185033130 /nfs/dbraw/zinc/03/31/30/185033130.db2.gz XBYHGNYKNBXDER-LLVKDONJSA-N 0 2 287.153 4.149 10 0 CIAELN O=c1c2sccc2[nH]c(=S)n1C1CCCCCCC1 ZINC000035697857 172365781 /nfs/dbraw/zinc/36/57/81/172365781.db2.gz RHZXWECMZPIBDC-UHFFFAOYSA-N 0 2 294.445 4.406 10 0 CIAELN CCC[C@@H](C)n1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000035697954 172366100 /nfs/dbraw/zinc/36/61/00/172366100.db2.gz GQGQEIMIQSDVTQ-SSDOTTSWSA-N 0 2 282.434 4.099 10 0 CIAELN CCCC[C@@H](CC)Cn1c(=O)c2sccc2[nH]c1=S ZINC000073660921 176483821 /nfs/dbraw/zinc/48/38/21/176483821.db2.gz BDUPTDWKFIEZOH-SNVBAGLBSA-N 0 2 296.461 4.337 10 0 CIAELN Cc1sc2[nH]c(=S)n(CCCC(C)C)c(=O)c2c1C ZINC000062100455 526885741 /nfs/dbraw/zinc/88/57/41/526885741.db2.gz RGDUBISUXUWJTM-UHFFFAOYSA-N 0 2 296.461 4.174 10 0 CIAELN O=c1c2ccsc2[nH]c(=S)n1C1CCCCCC1 ZINC000035698555 172366909 /nfs/dbraw/zinc/36/69/09/172366909.db2.gz FJZVJVOZGKPFMB-UHFFFAOYSA-N 0 2 280.418 4.016 10 0 CIAELN C[C@@H]1CCC[C@@H]1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000230176091 333315621 /nfs/dbraw/zinc/31/56/21/333315621.db2.gz GKGSKMGSEGPDIA-APPZFPTMSA-N 0 2 288.174 4.074 10 0 CIAELN CCCC[C@@H](C)n1c(=O)c2c(C)c(C)sc2[nH]c1=S ZINC000050890086 521013893 /nfs/dbraw/zinc/01/38/93/521013893.db2.gz YTQJIAMJJYTLKO-MRVPVSSYSA-N 0 2 296.461 4.489 10 0 CIAELN C[C@H](C1CCCCC1)n1c(=O)c2ccsc2[nH]c1=S ZINC000052341787 526216118 /nfs/dbraw/zinc/21/61/18/526216118.db2.gz YUBJUNDNUIDXLS-SECBINFHSA-N 0 2 294.445 4.262 10 0 CIAELN Cc1sc2[nH]c(=S)n([C@@H]3CCC[C@H]3C)c(=O)c2c1C ZINC000071208819 176081697 /nfs/dbraw/zinc/08/16/97/176081697.db2.gz NYRKSEFWLPIHOZ-GMSGAONNSA-N 0 2 294.445 4.099 10 0 CIAELN Cc1[nH]n(C)c(=O)c1-c1ccc(Cl)c(Cl)c1Cl ZINC000675052835 566932096 /nfs/dbraw/zinc/93/20/96/566932096.db2.gz BJTSEZXETXWTMA-UHFFFAOYSA-N 0 2 291.565 4.061 10 0 CIAELN C[C@H]1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000230176263 333315563 /nfs/dbraw/zinc/31/55/63/333315563.db2.gz ITKOFIBOTWSLPU-CBAPKCEASA-N 0 2 288.174 4.074 10 0 CIAELN