smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@H](NC(=O)c1cc(Cl)c2ccccc2c1[O-])C(=O)[O-] ZINC001595636343 981915446 /nfs/dbraw/zinc/91/54/46/981915446.db2.gz NOJDZVODIINOFV-AWEZNQCLSA-N -2 0 335.787 3.572 20 0 EHADRL C[C@@H](C(=O)[O-])c1ccc(NC(=O)c2ccc3oc(=S)[n-]c3c2)cc1 ZINC001589520790 987163067 /nfs/dbraw/zinc/16/30/67/987163067.db2.gz CVDNOGVKZZCWDN-SECBINFHSA-N -2 0 342.376 3.557 20 0 EHADRL Cc1nc(C=Cc2cccc(Cl)c2Cl)[nH]c(=O)c1CC(=O)[O-] ZINC000347387701 1029720253 /nfs/dbraw/zinc/72/02/53/1029720253.db2.gz XJFOZPTUOMTGCJ-WAYWQWQTSA-N -2 0 339.178 3.595 20 0 EHADRL Cc1cc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])sc1Cl ZINC000231806445 1121058250 /nfs/dbraw/zinc/05/82/50/1121058250.db2.gz GSGORNISLSKNTR-UHFFFAOYSA-N -2 0 345.829 3.517 20 0 EHADRL Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1C ZINC000071415391 1122975184 /nfs/dbraw/zinc/97/51/84/1122975184.db2.gz MYDULYUTHJRPQV-UHFFFAOYSA-N -2 0 345.829 3.517 20 0 EHADRL O=C([O-])c1ccc(Nc2ccc3c(cccc3S(=O)(=O)[O-])c2)cc1 ZINC001176712559 1132995023 /nfs/dbraw/zinc/99/50/23/1132995023.db2.gz HOOOBXVDSQECGR-UHFFFAOYSA-N -2 0 343.360 3.528 20 0 EHADRL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3cccs3)c2)o1 ZINC000740187734 599740435 /nfs/dbraw/zinc/74/04/35/599740435.db2.gz RSQMYFVNXUCZGP-UHFFFAOYSA-N -2 0 349.389 3.507 20 0 EHADRL Cc1cc([N-]S(=O)(=O)c2cccc3ccccc32)sc1C(=O)[O-] ZINC000323312576 601782188 /nfs/dbraw/zinc/78/21/88/601782188.db2.gz RPUWFWZRYAIICO-UHFFFAOYSA-N -2 0 347.417 3.709 20 0 EHADRL O=C([O-])c1cc(Cl)cc(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000166541145 959309265 /nfs/dbraw/zinc/30/92/65/959309265.db2.gz HISAVVOKTHOOAT-UHFFFAOYSA-N -2 0 326.135 3.650 20 0 EHADRL CC(C)Oc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(Cl)cc1[O-] ZINC001591771800 975898852 /nfs/dbraw/zinc/89/88/52/975898852.db2.gz IMLVQTADFUISGN-UHFFFAOYSA-N -2 0 349.770 3.783 20 0 EHADRL COc1cc(CNc2cc([S-])cc([S-])c2)cc(OC)c1OC ZINC001168673974 1128781421 /nfs/dbraw/zinc/78/14/21/1128781421.db2.gz WUAAUVCVPQRQKG-UHFFFAOYSA-N -2 0 337.466 3.902 20 0 EHADRL CC(C)Oc1ccc(F)cc1Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001176244168 1132885089 /nfs/dbraw/zinc/88/50/89/1132885089.db2.gz HMZVLMFITQNCPC-UHFFFAOYSA-N -2 0 333.315 3.753 20 0 EHADRL CCc1c(Cl)cc([N-]S(=O)(=O)CC2CCC2)c([O-])c1Cl ZINC001193515679 1135150006 /nfs/dbraw/zinc/15/00/06/1135150006.db2.gz SUHWFNIGKQMEGI-UHFFFAOYSA-N -2 0 338.256 3.803 20 0 EHADRL C[Si](C)(C)CCS(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1[O-] ZINC001195072628 1135363538 /nfs/dbraw/zinc/36/35/38/1135363538.db2.gz QWZKMLPEGUGWBX-UHFFFAOYSA-N -2 0 342.320 3.779 20 0 EHADRL CC[C@@H](C(=O)[O-])N(C(=O)c1cccc(Cl)c1[O-])c1ccccc1 ZINC001594771217 981746609 /nfs/dbraw/zinc/74/66/09/981746609.db2.gz RWJKMIRGUCABFE-AWEZNQCLSA-N -2 0 333.771 3.556 20 0 EHADRL O=S(=O)([N-]c1cccc(Cl)c1[O-])C1=Cc2ccccc2CC1 ZINC000172515957 1032752915 /nfs/dbraw/zinc/75/29/15/1032752915.db2.gz CCJMJBFKNFTJCN-UHFFFAOYSA-N -2 0 335.812 3.775 20 0 EHADRL O=C([O-])c1sc(-c2ccccc2)cc1[N-]S(=O)(=O)c1ccco1 ZINC000437666192 1022040241 /nfs/dbraw/zinc/04/02/41/1022040241.db2.gz CZJRFYIZNWSXLJ-UHFFFAOYSA-N -2 0 349.389 3.507 20 0 EHADRL COc1ccc2nc(/C=C\c3ccc(C(=O)[O-])cc3)cc(C(=O)[O-])c2c1 ZINC000607436074 1033140674 /nfs/dbraw/zinc/14/06/74/1033140674.db2.gz OBOQTBXLTADFLS-DAXSKMNVSA-N -2 0 349.342 3.810 20 0 EHADRL O=C([O-])CCCCCc1ccc(-c2ccc(C(=O)[O-])cc2CO)cc1 ZINC000657207146 1024113980 /nfs/dbraw/zinc/11/39/80/1024113980.db2.gz ZJZRCQATBPFPJJ-UHFFFAOYSA-N -2 0 342.391 3.732 20 0 EHADRL O=C([O-])c1cc(Nc2cnc3c(ccc(F)c3F)c2)cc(C(=O)[O-])c1 ZINC001176239343 1132883837 /nfs/dbraw/zinc/88/38/37/1132883837.db2.gz OQAISMWAPTXCNF-UHFFFAOYSA-N -2 0 344.273 3.653 20 0 EHADRL O=C([O-])c1cc(Nc2cnc3c(F)cccc3c2)cc(C(=O)[O-])c1 ZINC001176240202 1132884019 /nfs/dbraw/zinc/88/40/19/1132884019.db2.gz XVQOJAOCWSYJIM-UHFFFAOYSA-N -2 0 326.283 3.514 20 0 EHADRL O=C([O-])c1cc(Nc2ccccc2OC(F)(F)F)cc(C(=O)[O-])c1 ZINC001176238069 1132884136 /nfs/dbraw/zinc/88/41/36/1132884136.db2.gz MMNKAEWEWGMBOP-UHFFFAOYSA-N -2 0 341.241 3.725 20 0 EHADRL O=C([O-])c1cc(Nc2ccsc2Br)cc(C(=O)[O-])c1 ZINC001176238261 1132884239 /nfs/dbraw/zinc/88/42/39/1132884239.db2.gz QBBSOIZTUKRXRG-UHFFFAOYSA-N -2 0 342.170 3.651 20 0 EHADRL O=C([O-])c1ccc(Nc2ccc(S(=O)(=O)[O-])c3ccccc23)cc1 ZINC001176712873 1132995487 /nfs/dbraw/zinc/99/54/87/1132995487.db2.gz SQJHZEQHWXHVPU-UHFFFAOYSA-N -2 0 343.360 3.528 20 0 EHADRL O=C(Nc1c(Cl)ccc([O-])c1Cl)c1ccc(F)c(F)c1[O-] ZINC001192811634 1135057656 /nfs/dbraw/zinc/05/76/56/1135057656.db2.gz USZUYTHNOSUOFX-UHFFFAOYSA-N -2 0 334.105 3.935 20 0 EHADRL CCC(=O)c1ccc([O-])c([N-]S(=O)(=O)C=Cc2ccc(C)cc2)c1 ZINC000812272100 1136190728 /nfs/dbraw/zinc/19/07/28/1136190728.db2.gz CROFESLLMWZIRB-KHPPLWFESA-N -2 0 345.420 3.706 20 0 EHADRL Cc1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])s1 ZINC000013087540 207285267 /nfs/dbraw/zinc/28/52/67/207285267.db2.gz SHCJOTJJOUGIFN-UHFFFAOYSA-N -2 0 347.417 3.709 20 0 EHADRL CCCN(C(=O)c1cc(Cl)c2ccccc2c1[O-])[C@@H](C)C(=O)[O-] ZINC001595824815 982707715 /nfs/dbraw/zinc/70/77/15/982707715.db2.gz WPLRRMHENQEHID-JTQLQIEISA-N -2 0 335.787 3.524 20 0 EHADRL C[C@@H](C(=O)[O-])c1ccc(NC(=O)CC2(C(=O)[O-])CCCCCC2)cc1 ZINC001589505432 987120527 /nfs/dbraw/zinc/12/05/27/987120527.db2.gz YWKUYQCTVPDEHM-CYBMUJFWSA-N -2 0 347.411 3.629 20 0 EHADRL CC(C)(C)c1csc(/C(=C\c2cc(C(=O)[O-])cs2)C(=O)[O-])n1 ZINC001590526669 990137906 /nfs/dbraw/zinc/13/79/06/990137906.db2.gz HVXOXMSTKQENSH-BJMVGYQFSA-N -2 0 337.422 3.826 20 0 EHADRL Cc1ccc(C(=O)[O-])cc1Nc1c(Cl)c(F)[n-]c(=O)c1Cl ZINC001174982187 1132535344 /nfs/dbraw/zinc/53/53/44/1132535344.db2.gz VOIXLXCQJPXVSK-UHFFFAOYSA-N -2 0 331.130 3.983 20 0 EHADRL O=C([O-])c1cccc(Nc2ccc3ccccc3c2S(=O)(=O)[O-])c1 ZINC001175330940 1132641274 /nfs/dbraw/zinc/64/12/74/1132641274.db2.gz MQIUCLMSZBUXGC-UHFFFAOYSA-N -2 0 343.360 3.528 20 0 EHADRL O=C([O-])c1cc(Nc2cc(Cl)cc(Cl)c2O)cc(C(=O)[O-])c1 ZINC001176241999 1132884211 /nfs/dbraw/zinc/88/42/11/1132884211.db2.gz JCPQPRQXDHYLHH-UHFFFAOYSA-N -2 0 342.134 3.839 20 0 EHADRL COc1cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc2ccccc21 ZINC001176243716 1132884808 /nfs/dbraw/zinc/88/48/08/1132884808.db2.gz BVDUAUFOGLBRIN-UHFFFAOYSA-N -2 0 337.331 3.988 20 0 EHADRL CC(C)OCc1cccc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC001176245231 1132885252 /nfs/dbraw/zinc/88/52/52/1132885252.db2.gz WBEZCQBMTYPQCH-UHFFFAOYSA-N -2 0 329.352 3.752 20 0 EHADRL Nc1ccccc1N(c1cc(C(=O)[O-])cc(C(=O)[O-])c1)C1CCCC1 ZINC001176244591 1132885450 /nfs/dbraw/zinc/88/54/50/1132885450.db2.gz WKZQYTKDDYCVFR-UHFFFAOYSA-N -2 0 340.379 3.746 20 0 EHADRL Cc1cc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)sc1C(=O)[O-] ZINC000314493325 599874947 /nfs/dbraw/zinc/87/49/47/599874947.db2.gz PFBULTAMDFBGHY-UHFFFAOYSA-N -2 0 339.438 3.679 20 0 EHADRL O=C([O-])CCCOc1ccc(NC(=O)c2c([O-])cccc2Cl)cc1 ZINC000739686321 600506621 /nfs/dbraw/zinc/50/66/21/600506621.db2.gz FDQKIIIDRFKPEV-UHFFFAOYSA-N -2 0 349.770 3.542 20 0 EHADRL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2sccc2C(=O)[O-])cc1 ZINC000833449064 605204228 /nfs/dbraw/zinc/20/42/28/605204228.db2.gz GHXQSGPKKFSVLU-UHFFFAOYSA-N -2 0 339.438 3.545 20 0 EHADRL CC(C)(C)c1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])s1 ZINC000833449071 605301900 /nfs/dbraw/zinc/30/19/00/605301900.db2.gz GRJUHURITLXRJH-UHFFFAOYSA-N -2 0 339.438 3.545 20 0 EHADRL CCCC[C@@H](CC)COCCCNc1ccc(P(=O)([O-])[O-])cc1 ZINC001168117131 1034003172 /nfs/dbraw/zinc/00/31/72/1034003172.db2.gz PKANWTQBZOPIDO-OAHLLOKOSA-N -2 0 343.404 3.525 20 0 EHADRL O=C([O-])c1cc(Nc2cncc(Cl)c2Cl)cc(C(=O)[O-])c1 ZINC001176238528 1132884276 /nfs/dbraw/zinc/88/42/76/1132884276.db2.gz HZUUONKKWLEMAY-UHFFFAOYSA-N -2 0 327.123 3.528 20 0 EHADRL CC(=O)c1ccc(Cl)c(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC001176242453 1132884607 /nfs/dbraw/zinc/88/46/07/1132884607.db2.gz XKDHBHUAXPXFHN-UHFFFAOYSA-N -2 0 333.727 3.683 20 0 EHADRL O=C([O-])c1cnc(/C=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)s1 ZINC000740096430 599802422 /nfs/dbraw/zinc/80/24/22/599802422.db2.gz ANORNMXUWDENGO-VURMDHGXSA-N -2 0 341.344 3.970 20 0 EHADRL O=C([O-])c1cnc(/C=C/c2ccc(-c3ccccc3C(=O)[O-])o2)s1 ZINC000740252409 599802478 /nfs/dbraw/zinc/80/24/78/599802478.db2.gz DEYCYGBTTXOMBJ-SOFGYWHQSA-N -2 0 341.344 3.970 20 0 EHADRL C[C@@H](C(=O)Nc1cccc(Cl)c1[O-])[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823711935 603612809 /nfs/dbraw/zinc/61/28/09/603612809.db2.gz GPZGBZBXZHOKEM-QMTHXVAHSA-N -2 0 348.786 3.629 20 0 EHADRL Cc1c(C(=O)[O-])csc1[N-]S(=O)(=O)c1ccc(Cl)cc1C ZINC000833744761 605128193 /nfs/dbraw/zinc/12/81/93/605128193.db2.gz OEBAXOIXXIQMAY-UHFFFAOYSA-N -2 0 345.829 3.517 20 0 EHADRL CC(C)C[C@H](CNC(=O)c1cc(Cl)cc(Cl)c1[O-])CC(=O)[O-] ZINC001588894529 962226235 /nfs/dbraw/zinc/22/62/35/962226235.db2.gz LFAGYQWUYFIYNU-VIFPVBQESA-N -2 0 348.226 3.566 20 0 EHADRL Cc1cc(S(=O)(=O)[O-])c(Nc2cccc([S-])c2)cc1Cl ZINC001210950676 1019118119 /nfs/dbraw/zinc/11/81/19/1019118119.db2.gz RYYXSICRHYRVAD-UHFFFAOYSA-N -2 0 329.830 3.927 20 0 EHADRL COc1ccc(-c2ccc(C(CC(=O)[O-])CC(=O)[O-])cc2C)cc1 ZINC000569021455 1039226603 /nfs/dbraw/zinc/22/66/03/1039226603.db2.gz ZJNWVESHVPRJMW-UHFFFAOYSA-N -2 0 328.364 3.704 20 0 EHADRL Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]c1cccc2ccsc21 ZINC000386519181 1127691168 /nfs/dbraw/zinc/69/11/68/1127691168.db2.gz DKSRBOVIAFKMFM-UHFFFAOYSA-N -2 0 347.417 3.709 20 0 EHADRL O=C([O-])c1ccc(Nc2ccc(S(=O)(=O)[O-])c3ccccc23)s1 ZINC001174809972 1132480589 /nfs/dbraw/zinc/48/05/89/1132480589.db2.gz XXKCFSVYVZKINB-UHFFFAOYSA-N -2 0 349.389 3.590 20 0 EHADRL O=C([O-])c1cc(Nc2ccccc2N2CCCCC2)cc(C(=O)[O-])c1 ZINC001176241517 1132884088 /nfs/dbraw/zinc/88/40/88/1132884088.db2.gz JTPBUIAIKGHBOZ-UHFFFAOYSA-N -2 0 340.379 3.817 20 0 EHADRL C[C@H](NC(=O)[O-])c1ccc(NC(=O)c2c([O-])cccc2Cl)cc1 ZINC000825442380 604004123 /nfs/dbraw/zinc/00/41/23/604004123.db2.gz FGQXWMAZOMQFAB-VIFPVBQESA-N -2 0 334.759 3.627 20 0 EHADRL C[C@@H](C(=O)[O-])c1cccc(NC(=O)c2cc(F)c([O-])c(Cl)c2)c1 ZINC001589531200 987200390 /nfs/dbraw/zinc/20/03/90/987200390.db2.gz BBCSLGJPNLIUQF-MRVPVSSYSA-N -2 0 337.734 3.625 20 0 EHADRL Cc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2C(=O)[O-])c(C)s1 ZINC000111278962 1017435675 /nfs/dbraw/zinc/43/56/75/1017435675.db2.gz FQRHPASKQMVUHN-UHFFFAOYSA-N -2 0 345.829 3.517 20 0 EHADRL CCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2C)cc1CC ZINC000548525876 1024272466 /nfs/dbraw/zinc/27/24/66/1024272466.db2.gz QOOXOHGOAYDQIX-UHFFFAOYSA-N -2 0 347.436 3.619 20 0 EHADRL CC(C)(C)[C@H](C(=O)[O-])c1ccc(Nc2cncc(C(=O)[O-])c2)cc1 ZINC001175842323 1132773877 /nfs/dbraw/zinc/77/38/77/1132773877.db2.gz AKRLBBAEXLIRRN-HNNXBMFYSA-N -2 0 328.368 3.738 20 0 EHADRL O=C([O-])c1cc(Nc2cccc(-c3ccccn3)c2)cc(C(=O)[O-])c1 ZINC001176242432 1132884656 /nfs/dbraw/zinc/88/46/56/1132884656.db2.gz WZRPAOOTOCBEBY-UHFFFAOYSA-N -2 0 334.331 3.889 20 0 EHADRL O=C([O-])c1cc(Nc2ccccc2-c2ccncc2)cc(C(=O)[O-])c1 ZINC001176245106 1132885183 /nfs/dbraw/zinc/88/51/83/1132885183.db2.gz UNVNCNPYEMFGBM-UHFFFAOYSA-N -2 0 334.331 3.889 20 0 EHADRL O=C([O-])c1cc(Nc2ccc(F)c(F)c2Cl)cc(C(=O)[O-])c1 ZINC001176245296 1132885814 /nfs/dbraw/zinc/88/58/14/1132885814.db2.gz WUNNVYPGNDJCAK-UHFFFAOYSA-N -2 0 327.670 3.758 20 0 EHADRL COc1ccc(F)c(S(=O)(=O)[N-]c2ccc(Cl)cc2[S-])c1 ZINC001196762934 1135603841 /nfs/dbraw/zinc/60/38/41/1135603841.db2.gz JAFMLTBFRWHSSP-UHFFFAOYSA-N -2 0 347.820 3.577 20 0 EHADRL Cc1oc(C)c(S(=O)(=O)[N-]c2ccc3ccccc3c2)c1C(=O)[O-] ZINC000323862975 971048521 /nfs/dbraw/zinc/04/85/21/971048521.db2.gz GHUIZINKZCABAR-UHFFFAOYSA-N -2 0 345.376 3.549 20 0 EHADRL CC(C)(C)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1[O-])C(=O)[O-] ZINC001602861423 971721346 /nfs/dbraw/zinc/72/13/46/971721346.db2.gz WLTZJWZVYQFSMR-NSHDSACASA-N -2 0 348.226 3.708 20 0 EHADRL CCCC[C@@H](NC(=O)c1cc(Cl)c2ccccc2c1[O-])C(=O)[O-] ZINC001595636344 981915817 /nfs/dbraw/zinc/91/58/17/981915817.db2.gz NOJDZVODIINOFV-CQSZACIVSA-N -2 0 335.787 3.572 20 0 EHADRL O=C(Nc1cc(Cl)ccc1O)c1cc(Br)ccc1O ZINC000011639309 1024490754 /nfs/dbraw/zinc/49/07/54/1024490754.db2.gz 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