smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(-c2nnc3sc(=S)[n-]n32)c(=O)c2ccc(C)nc21 ZINC000072177266 203181937 /nfs/dbraw/zinc/18/19/37/203181937.db2.gz QGXSQQXWEZGSCK-UHFFFAOYSA-N -1 0 344.425 2.180 1 0 EEAFRM COc1ccc(OC)c(-c2cn(-c3ccc(O)c(C(=O)[O-])c3)nn2)c1 ZINC000053242862 202655502 /nfs/dbraw/zinc/65/55/02/202655502.db2.gz FSIPUUWCOXIITG-UHFFFAOYSA-N -1 0 341.323 2.355 1 0 EEAFRM Cc1ccc(S(=O)(=O)c2c([O-])c3ccccc3n(C)c2=O)cc1 ZINC000102981290 204057841 /nfs/dbraw/zinc/05/78/41/204057841.db2.gz VVCWJCSCUGDPJB-UHFFFAOYSA-N -1 0 329.377 2.385 1 0 EEAFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(-n3cnc(C)c3)c(F)c21 ZINC000026260577 202140587 /nfs/dbraw/zinc/14/05/87/202140587.db2.gz FHRGQBHBRAUGIO-UHFFFAOYSA-N -1 0 333.294 2.492 1 0 EEAFRM NS(=O)(=O)c1ccc(CSCc2ccc(C(=O)[O-])cc2)cc1 ZINC000027099501 202151224 /nfs/dbraw/zinc/15/12/24/202151224.db2.gz WPMPCNMLUIZCFT-UHFFFAOYSA-N -1 0 337.422 2.466 1 0 EEAFRM O=C(/C=C/c1ccccc1)N[C@H](CC(=O)Nc1ccccc1)C(=O)[O-] ZINC000045392259 202551593 /nfs/dbraw/zinc/55/15/93/202551593.db2.gz JIICDBTUKQTVGF-LPQFERQCSA-N -1 0 338.363 2.298 1 0 EEAFRM Cn1nnc2c1ccc1c(=O)c(C(=O)[O-])cn(Cc3ccccc3)c21 ZINC000028704656 202175662 /nfs/dbraw/zinc/17/56/62/202175662.db2.gz YWNXMTZFZKOOFJ-UHFFFAOYSA-N -1 0 334.335 2.030 1 0 EEAFRM Cc1cc(C)n2nc([N-]S(=O)(=O)c3ccc(Cl)cc3)nc2n1 ZINC000026021345 202137287 /nfs/dbraw/zinc/13/72/87/202137287.db2.gz WJFBWEHPQJSDIM-UHFFFAOYSA-N -1 0 337.792 2.195 1 0 EEAFRM CCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)[O-])cc21 ZINC000043061320 202506647 /nfs/dbraw/zinc/50/66/47/202506647.db2.gz XASHOZCVRYUXIA-UHFFFAOYSA-N -1 0 330.314 2.108 1 0 EEAFRM O=C([N-]S(=O)(=O)[C@H]1CCCCC1=O)Nc1ccc(Cl)cc1 ZINC000103215806 204067994 /nfs/dbraw/zinc/06/79/94/204067994.db2.gz CUADIWHLTSIECY-LBPRGKRZSA-N -1 0 330.793 2.303 1 0 EEAFRM CC[C@H](C)[C@@H]1C=C([C@@H](O)C[C@@H](O)[C@@H](O)C(=O)[O-])[C@H]([C@@H](C)CC)C1 ZINC000014858358 574413691 /nfs/dbraw/zinc/41/36/91/574413691.db2.gz RKOUCPMGBBKLNK-IWABBCNJSA-N -1 0 328.449 2.199 1 0 endogenous,in-man EEAFRM COc1ccc(CN2CC[C@@H]3C=CC[C@@H](C(=O)[O-])[C@@H]3C2=O)cc1OC ZINC000013829864 201918076 /nfs/dbraw/zinc/91/80/76/201918076.db2.gz DTZAJVAQVWFENG-JJRVBVJISA-N -1 0 345.395 2.329 1 0 EEAFRM NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)n[n-]c2=S)cc1 ZINC000103269655 204070293 /nfs/dbraw/zinc/07/02/93/204070293.db2.gz DRDFALFWDKGTMB-UHFFFAOYSA-N -1 0 332.410 2.244 1 0 EEAFRM Cc1cc(-n2ncc(=O)[n-]c2=O)ccc1C(=O)c1ccc(Cl)cc1 ZINC000025963987 202138291 /nfs/dbraw/zinc/13/82/91/202138291.db2.gz KEZNSCMBVRNOHO-UHFFFAOYSA-N -1 0 341.754 2.114 1 0 EEAFRM C[C@H]1Cc2cc(N(C)N(C)C)c(F)cc2-c2cc(=O)c(C(=O)[O-])cn21 ZINC000049765533 214031768 /nfs/dbraw/zinc/03/17/68/214031768.db2.gz GXVZHVVFOZZHPA-JTQLQIEISA-N -1 0 345.374 2.383 1 0 EEAFRM CN1[C@H](C(=O)[O-])CS[C@H]1c1csc(-c2ccc(N)cc2O)n1 ZINC000103234747 219273908 /nfs/dbraw/zinc/27/39/08/219273908.db2.gz LRBYKLSFZOYSFO-GWCFXTLKSA-N -1 0 337.426 2.228 1 0 EEAFRM COc1cccc(N2[C@@H](CC(=O)[O-])c3ccccc3S2(=O)=O)c1 ZINC000012478986 211392128 /nfs/dbraw/zinc/39/21/28/211392128.db2.gz WAIZZUKTAVMGNF-AWEZNQCLSA-N -1 0 333.365 2.420 3 0 EEAFRM CN1[C@H](C(=O)[O-])CS[C@@H]1c1csc(-c2ccc(O)cc2O)n1 ZINC000103234734 219273435 /nfs/dbraw/zinc/27/34/35/219273435.db2.gz VNFKVBSUMZICBM-GXFFZTMASA-N -1 0 338.410 2.352 1 0 EEAFRM Cc1c(C(N)=O)sc2[n-]c(=S)n(Cc3ccccc3)c(=O)c12 ZINC000103004097 219247255 /nfs/dbraw/zinc/24/72/55/219247255.db2.gz UXQJQCWVFKADFX-UHFFFAOYSA-N -1 0 331.422 2.202 1 0 EEAFRM CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2O3)c1 ZINC000169293956 528568650 /nfs/dbraw/zinc/56/86/50/528568650.db2.gz FYKKYJCPDCPXTN-JJXSEGSLSA-N -1 0 347.367 2.077 1 0 EEAFRM CN(c1ccccc1)S(=O)(=O)c1ccc2cc(C(=O)[O-])n(O)c2c1 ZINC000073169903 216360230 /nfs/dbraw/zinc/36/02/30/216360230.db2.gz UECBZSJONLAMBN-UHFFFAOYSA-N -1 0 346.364 2.402 1 0 EEAFRM COC(=O)c1cc(=O)c2cc([S@@](=O)c3ccccc3)ccc2[n-]1 ZINC000169314552 533717355 /nfs/dbraw/zinc/71/73/55/533717355.db2.gz RMYLZERLFYNFGU-QHCPKHFHSA-N -1 0 327.361 2.481 1 0 EEAFRM CCOCn1c(Cc2ccc(F)cc2)c(C(C)C)c(=O)n([O-])c1=O ZINC000066103418 215011788 /nfs/dbraw/zinc/01/17/88/215011788.db2.gz RQKFSLIATQHRSU-UHFFFAOYSA-N -1 0 336.363 2.095 1 0 EEAFRM O=C([O-])c1ccccc1NCN1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000100082666 304270584 /nfs/dbraw/zinc/27/05/84/304270584.db2.gz TWRXIBCJDHRIIO-CMPLNLGQSA-N -1 0 334.759 2.272 3 0 EEAFRM Nn1c(S[C@@H](C(=O)[O-])c2ccccc2)nc2ccccc2c1=O ZINC000040864085 213394585 /nfs/dbraw/zinc/39/45/85/213394585.db2.gz LWJZDIUAYDTSCM-CYBMUJFWSA-N -1 0 327.365 2.028 1 0 EEAFRM O=C([O-])CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 ZINC000001502834 209754900 /nfs/dbraw/zinc/75/49/00/209754900.db2.gz DVWZPNUPHODCNV-UHFFFAOYSA-N -1 0 335.385 2.369 1 0 EEAFRM Cc1onc2c1c(-c1ccc(Cl)cc1)nn(CCC(=O)[O-])c2=O ZINC000013797618 211641144 /nfs/dbraw/zinc/64/11/44/211641144.db2.gz DVNGOELGUHQMGN-UHFFFAOYSA-N -1 0 333.731 2.488 1 0 EEAFRM CC[C@@H](C)[C@H]1C=C([C@@H](O)C[C@@H](O)[C@@H](O)C(=O)[O-])[C@H]([C@@H](C)CC)C1 ZINC000014858355 574413690 /nfs/dbraw/zinc/41/36/90/574413690.db2.gz RKOUCPMGBBKLNK-KYALSADBSA-N -1 0 328.449 2.199 1 0 endogenous,in-man EEAFRM O=c1oc2ccccc2c([O-])c1C[C@H]1C(=O)Oc2ccccc2[C@@H]1O ZINC000103579759 290973336 /nfs/dbraw/zinc/97/33/36/290973336.db2.gz VTMRYFQHHNZEHS-WBMJQRKESA-N -1 0 338.315 2.310 1 0 biogenic,in-vitro EEAFRM CC[C@@H](C)[C@@H]1C=C([C@@H](O)C[C@@H](O)[C@@H](O)C(=O)[O-])[C@H]([C@@H](C)CC)C1 ZINC000014858357 574413694 /nfs/dbraw/zinc/41/36/94/574413694.db2.gz RKOUCPMGBBKLNK-KGBVHWMISA-N -1 0 328.449 2.199 1 0 endogenous,in-man EEAFRM C[C@@H](NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1O)C(=O)[O-] ZINC000103185643 219266646 /nfs/dbraw/zinc/26/66/46/219266646.db2.gz WVFGUOMJWGSMCY-ZCFIWIBFSA-N -1 0 328.246 2.162 1 0 EEAFRM Cc1cc(F)ccc1NCc1cc(C(=O)[O-])cc(N2CC[C@@H](O)C2)n1 ZINC000040405086 213299133 /nfs/dbraw/zinc/29/91/33/213299133.db2.gz MQOQRZFCMHSVRA-OAHLLOKOSA-N -1 0 345.374 2.410 1 0 EEAFRM O=C([O-])[C@H](Cc1ccccc1)NC=C1N=C(c2ccccc2)OC1=O ZINC000034172181 212975546 /nfs/dbraw/zinc/97/55/46/212975546.db2.gz CKOCGKUJIGEMGI-DLEKYWELSA-N -1 0 336.347 2.117 1 0 EEAFRM CCc1cc(=O)oc2nc(OCc3ccc(OC)cc3)[n-]c(=O)c12 ZINC000073157363 216358735 /nfs/dbraw/zinc/35/87/35/216358735.db2.gz ICSWXBAKFFYUCU-UHFFFAOYSA-N -1 0 328.324 2.026 1 0 EEAFRM Nc1nc(C[C@@H](O)c2ccc(Cl)cc2)c(Br)c(=O)[n-]1 ZINC000096914683 218898236 /nfs/dbraw/zinc/89/82/36/218898236.db2.gz OHERLKWBOVKZCV-SECBINFHSA-N -1 0 344.596 2.044 1 0 EEAFRM O=C(NC1CCCCC1)C1=C([O-])[C@@H](CCc2ccccc2)NC1=O ZINC000101435502 219127675 /nfs/dbraw/zinc/12/76/75/219127675.db2.gz JKFKNCPODFBXRV-OAHLLOKOSA-N -1 0 328.412 2.379 1 0 EEAFRM O=C([N-]S(=O)(=O)[C@@H]1CCCCC1=O)Nc1ccc(Cl)cc1 ZINC000103215804 219271388 /nfs/dbraw/zinc/27/13/88/219271388.db2.gz CUADIWHLTSIECY-GFCCVEGCSA-N -1 0 330.793 2.303 1 0 EEAFRM O=C([O-])COc1ccc(Br)cc1C(=O)c1ccno1 ZINC000036127019 213070899 /nfs/dbraw/zinc/07/08/99/213070899.db2.gz ITWPZOSVLCTNIX-UHFFFAOYSA-N -1 0 326.102 2.132 1 0 EEAFRM CCCCCS(=O)(=O)NC[C@H]1Cc2ccc(CC(=O)[O-])cc2C1 ZINC000027329339 212553614 /nfs/dbraw/zinc/55/36/14/212553614.db2.gz AAXFWSSVYINXCB-AWEZNQCLSA-N -1 0 339.457 2.138 1 0 EEAFRM O=c1oc2cc(-c3ccccc3)cnc2n1CCC[P@](=O)([O-])O ZINC000072180839 216066465 /nfs/dbraw/zinc/06/64/65/216066465.db2.gz QVBJOGYKGJQONT-UHFFFAOYSA-N -1 0 334.268 2.224 1 0 EEAFRM CCOC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@H](C)C[C@@H](C)C(=O)[O-] ZINC000028264183 212611531 /nfs/dbraw/zinc/61/15/31/212611531.db2.gz FYGXHTCBEFEFEV-JMSVASOKSA-N -1 0 333.384 2.254 1 0 EEAFRM O=c1oc2ccccc2c([O-])c1C[C@@H]1C(=O)Oc2ccccc2[C@H]1O ZINC000026501584 212523251 /nfs/dbraw/zinc/52/32/51/212523251.db2.gz OCFKRQNGSJRUCD-BLLLJJGKSA-N -1 0 338.315 2.310 1 0 EEAFRM CN1[C@H](C(=O)[O-])CS[C@H]1c1csc(-c2cc(N)ccc2O)n1 ZINC000103234753 219273135 /nfs/dbraw/zinc/27/31/35/219273135.db2.gz LDJIJQFNXQGBBP-GWCFXTLKSA-N -1 0 337.426 2.228 1 0 EEAFRM O=C(NCc1ccc(F)c(Cl)c1)c1c(=O)[nH]c2ncccc2c1[O-] ZINC000103253105 219277213 /nfs/dbraw/zinc/27/72/13/219277213.db2.gz MNUQMXPJCQIOKT-UHFFFAOYSA-N -1 0 347.733 2.351 1 0 EEAFRM C[C@H](Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N)C(=O)[O-] ZINC000040861917 213394972 /nfs/dbraw/zinc/39/49/72/213394972.db2.gz WXWWNNXDHNGEMA-QMMMGPOBSA-N -1 0 347.421 2.404 1 0 EEAFRM O=C([O-])c1ccccc1NCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000018061326 304270688 /nfs/dbraw/zinc/27/06/88/304270688.db2.gz TWRXIBCJDHRIIO-ZYHUDNBSSA-N -1 0 334.759 2.272 3 0 EEAFRM COc1ccc(COc2ccc(C[C@H](NC(C)=O)C(=O)[O-])cc2)cc1 ZINC000028708279 202175394 /nfs/dbraw/zinc/17/53/94/202175394.db2.gz AWGLKUBNJUSEKV-SFHVURJKSA-N -1 0 343.379 2.406 1 0 EEAFRM Cc1c(CC(=O)[O-])c2cccnc2n1S(=O)(=O)c1ccccc1 ZINC000035839687 202310869 /nfs/dbraw/zinc/31/08/69/202310869.db2.gz WRZHSLYKMRBSTN-UHFFFAOYSA-N -1 0 330.365 2.209 1 0 EEAFRM COC[C@@H](C)N=C1NN=C(c2cccs2)[C@@H](CC(=O)[O-])S1 ZINC000006176206 201674978 /nfs/dbraw/zinc/67/49/78/201674978.db2.gz IGGQZDGYZHCHEV-PSASIEDQSA-N -1 0 327.431 2.023 3 0 EEAFRM Cn1nc(-c2ccc(C(N)=O)c([O-])c2)s/c1=N\C1CCCCC1 ZINC000028374039 202170742 /nfs/dbraw/zinc/17/07/42/202170742.db2.gz COFGHUOJFZGYFU-VLGSPTGOSA-N -1 0 332.429 2.187 1 0 EEAFRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1ccc(Br)cc1 ZINC000071340275 203093705 /nfs/dbraw/zinc/09/37/05/203093705.db2.gz DYEOESDSRHAVAX-WRWGMCAJSA-N -1 0 340.173 2.266 1 0 EEAFRM CC1(C)Oc2cc(C(=O)[O-])sc2[C@@H](N2CCCCC2=O)[C@@H]1O ZINC000027517795 202155819 /nfs/dbraw/zinc/15/58/19/202155819.db2.gz MGICKKKDJPPGHD-YPMHNXCESA-N -1 0 325.386 2.032 1 0 EEAFRM O=C([O-])[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000028864020 212641062 /nfs/dbraw/zinc/64/10/62/212641062.db2.gz HPAKCEYAQQECIE-RNJOBUHISA-N -1 0 343.301 2.200 1 0 EEAFRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000064512445 202814629 /nfs/dbraw/zinc/81/46/29/202814629.db2.gz HPAKCEYAQQECIE-XQHKEYJVSA-N -1 0 343.301 2.200 1 0 EEAFRM CCC(CC)C(=O)Nc1cc(NC(C)=O)c(N)cc1OCC(=O)[O-] ZINC000103253693 204068451 /nfs/dbraw/zinc/06/84/51/204068451.db2.gz RTNRMSQRRDSPTN-UHFFFAOYSA-N -1 0 337.376 2.065 1 0 EEAFRM O=S(=O)([N-]C(F)(F)F)N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2 ZINC000101028298 219114380 /nfs/dbraw/zinc/11/43/80/219114380.db2.gz GGRCSBNLFLDXPJ-ITGUQSILSA-N -1 0 334.363 2.124 1 0 EEAFRM CN1C(=O)c2cc(OCCCC(=O)[O-])c(Cl)c(Cl)c2C1=O ZINC000029483205 202188460 /nfs/dbraw/zinc/18/84/60/202188460.db2.gz BNOONOJNPXRECE-UHFFFAOYSA-N -1 0 332.139 2.463 1 0 EEAFRM CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1 ZINC000004187973 201593254 /nfs/dbraw/zinc/59/32/54/201593254.db2.gz FYKKYJCPDCPXTN-UGUYLWEFSA-N -1 0 347.367 2.077 1 0 EEAFRM COc1ccc(-c2ccc3c(c2)c(=O)c(C(=O)[O-])cn3CCO)cc1 ZINC000084710576 203536947 /nfs/dbraw/zinc/53/69/47/203536947.db2.gz ZLPCZAGTYOYPTI-UHFFFAOYSA-N -1 0 339.347 2.368 1 0 EEAFRM O=C([O-])[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)Nc1ccccc1C(F)(F)F ZINC000013147226 207359550 /nfs/dbraw/zinc/35/95/50/207359550.db2.gz HEQCVKVKKBIQIR-USZNOCQGSA-N -1 0 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