smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name FC(F)(F)c1cccc(-c2c(=S)[nH][n-]c2-c2ccc(Cl)nc2)c1 ZINC000100502317 222244950 /nfs/dbraw/zinc/24/49/50/222244950.db2.gz RLRAXZKONQCMMA-GFCCVEGCSA-N -1 3 355.772 4.584 40 0 FJABHM Cc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C)c1 ZINC000005598781 570631753 /nfs/dbraw/zinc/63/17/53/570631753.db2.gz LCNCXFOCTSLMHE-UHFFFAOYSA-N -1 3 353.443 4.897 40 0 FJABHM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)cc1C(C)C ZINC000408678325 570640070 /nfs/dbraw/zinc/64/00/70/570640070.db2.gz FSAZNUJNHDZWEF-UHFFFAOYSA-N -1 3 353.871 4.581 40 0 FJABHM CCOc1ccc(NCc2cc(Br)c([O-])c(OCC)c2)cc1 ZINC000409109428 570725329 /nfs/dbraw/zinc/72/53/29/570725329.db2.gz DRBOIBVZMXGCSB-UHFFFAOYSA-N -1 3 366.255 4.564 40 0 FJABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1C(C)C ZINC000225269137 571025220 /nfs/dbraw/zinc/02/52/20/571025220.db2.gz PNGBJTDBDCZUII-UHFFFAOYSA-N -1 3 367.898 4.890 40 0 FJABHM CCc1ccccc1-n1c(COc2cccc3ccccc32)n[n-]c1=S ZINC000013535165 220072579 /nfs/dbraw/zinc/07/25/79/220072579.db2.gz XHBFRNZCUCFZAW-UHFFFAOYSA-N -1 3 361.470 4.851 40 0 FJABHM C/C1=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000012655579 206294927 /nfs/dbraw/zinc/29/49/27/206294927.db2.gz AVRRAMZPNSQDIW-GIIQZSFSSA-N -1 3 358.478 4.627 40 0 FJABHM COc1ccc(-c2snc(C)c2-c2ccnn2-c2ccccc2)c([O-])c1 ZINC000016756743 211167599 /nfs/dbraw/zinc/16/75/99/211167599.db2.gz IUPOAKPLUPAPRC-UHFFFAOYSA-N -1 3 363.442 4.685 40 0 FJABHM O=[S@]1c2ccccc2N=C(c2cccs2)C[C@H]1c1ccccc1[O-] ZINC000005890780 210646167 /nfs/dbraw/zinc/64/61/67/210646167.db2.gz NGOLXNTVIRFVBA-YADARESESA-N -1 3 353.468 4.827 40 0 FJABHM O=S(=O)([N-]CCC1CCCCCC1)c1cc(Cl)ccc1Cl ZINC000010543508 263366311 /nfs/dbraw/zinc/36/63/11/263366311.db2.gz HSHCKCTYJQRHAA-UHFFFAOYSA-N -1 3 350.311 4.632 40 0 FJABHM COc1cc(CNc2ccc(F)c(Cl)c2)cc(Br)c1[O-] ZINC000020310611 263379585 /nfs/dbraw/zinc/37/95/85/263379585.db2.gz OERHWSGEBQVRBS-UHFFFAOYSA-N -1 3 360.610 4.568 40 0 FJABHM O=S(=O)([N-]Cc1ccc2ccccc2c1)c1cc(Cl)ccc1Cl ZINC000222772706 568561426 /nfs/dbraw/zinc/56/14/26/568561426.db2.gz SXTPKPVZFLGJQE-UHFFFAOYSA-N -1 3 366.269 4.625 40 0 FJABHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1Cl ZINC000223660652 568693091 /nfs/dbraw/zinc/69/30/91/568693091.db2.gz BXUJKHCGOKXRHU-UHFFFAOYSA-N -1 3 365.882 4.553 40 0 FJABHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1Cl ZINC000408585967 570565646 /nfs/dbraw/zinc/56/56/46/570565646.db2.gz LTVJWGGAOUADEK-UHFFFAOYSA-N -1 3 360.262 4.501 40 0 FJABHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000005598738 570631716 /nfs/dbraw/zinc/63/17/16/570631716.db2.gz SORVBNXWIUFBAL-UHFFFAOYSA-N -1 3 353.443 4.842 40 0 FJABHM Cc1ccc2nc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)sc2c1 ZINC000006279414 570645004 /nfs/dbraw/zinc/64/50/04/570645004.db2.gz OUDQEBISSJXPSS-UHFFFAOYSA-N -1 3 358.291 4.553 40 0 FJABHM Cc1cc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)ccc1F ZINC000225602435 571048543 /nfs/dbraw/zinc/04/85/43/571048543.db2.gz HJVFCYKQFQIJQA-UHFFFAOYSA-N -1 3 371.433 4.514 40 0 FJABHM Cn1cccc1CN(C(=O)c1ccc2[n-]c(Cl)nc2c1)C1CCCCC1 ZINC000225982247 571081401 /nfs/dbraw/zinc/08/14/01/571081401.db2.gz VODNLJAECMAXIR-UHFFFAOYSA-N -1 3 370.884 4.530 40 0 FJABHM CCCCc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(C)C)c2)cc1 ZINC000007360606 571298825 /nfs/dbraw/zinc/29/88/25/571298825.db2.gz CVZYTCSBUQIHFT-UHFFFAOYSA-N -1 3 361.507 4.962 40 0 FJABHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)c(C)c1C ZINC000006667894 210090901 /nfs/dbraw/zinc/09/09/01/210090901.db2.gz QUIPLWBYYXYLOV-UHFFFAOYSA-N -1 3 374.289 4.810 40 0 FJABHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000005598837 204217201 /nfs/dbraw/zinc/21/72/01/204217201.db2.gz MMZMJRHZNMTDLI-UHFFFAOYSA-N -1 3 353.443 4.897 40 0 FJABHM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000005901287 204229452 /nfs/dbraw/zinc/22/94/52/204229452.db2.gz OCACFHBPOZERCU-UHFFFAOYSA-N -1 3 359.834 4.933 40 0 FJABHM C/C1=C\CC/C(C)=C\[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000036038287 205002329 /nfs/dbraw/zinc/00/23/29/205002329.db2.gz XUVXBQLHPFQADG-YSENVUHBSA-N -1 3 358.478 4.627 40 0 FJABHM O=c1ncc(C=Cc2ccc(-c3cccc(Cl)c3)o2)c(C(F)(F)F)[n-]1 ZINC000006445323 206202367 /nfs/dbraw/zinc/20/23/67/206202367.db2.gz NDDLYSPDKRATJH-SNAWJCMRSA-N -1 3 366.726 4.873 40 0 FJABHM Cc1cccc(-n2c(COc3cccc4ccccc43)n[n-]c2=S)c1C ZINC000013535118 206303335 /nfs/dbraw/zinc/30/33/35/206303335.db2.gz WXRVFZXMNLNKEK-UHFFFAOYSA-N -1 3 361.470 4.905 40 0 FJABHM COc1cc(CNc2cc(Cl)ccc2C)cc(Br)c1[O-] ZINC000020552112 263381956 /nfs/dbraw/zinc/38/19/56/263381956.db2.gz STZIMHGHAYWAKG-UHFFFAOYSA-N -1 3 356.647 4.737 40 0 FJABHM O=C([N-]c1nnc(-c2ccc(Cl)cc2)s1)c1cc2ccccc2o1 ZINC000221151430 568388009 /nfs/dbraw/zinc/38/80/09/568388009.db2.gz KKJZVXIVTDAMFC-UHFFFAOYSA-N -1 3 355.806 4.857 40 0 FJABHM COc1cc(C)c(S(=O)(=O)[N-]c2c(C)cc(C)cc2C)cc1C(C)C ZINC000223214393 568626077 /nfs/dbraw/zinc/62/60/77/568626077.db2.gz VFEYZDSDDJSUPW-UHFFFAOYSA-N -1 3 361.507 4.853 40 0 FJABHM O=c1oc2ccc(Cl)cc2cc1-c1nnc([N-]c2ccccc2F)s1 ZINC000000856273 570461089 /nfs/dbraw/zinc/46/10/89/570461089.db2.gz MOINITXIMRCGMN-UHFFFAOYSA-N -1 3 373.796 4.848 40 0 FJABHM CCOc1ccc(S(=O)(=O)[N-]c2c(CC)cccc2CC)cc1Cl ZINC000408585761 570565472 /nfs/dbraw/zinc/56/54/72/570565472.db2.gz JFVCADGREDGCPC-UHFFFAOYSA-N -1 3 367.898 4.664 40 0 FJABHM O=c1[n-]c(-c2ccc(N3CCCCC3)o2)nc2sc3c(c21)CCCCC3 ZINC000408988635 570708403 /nfs/dbraw/zinc/70/84/03/570708403.db2.gz IQDHTKHREXYJTL-UHFFFAOYSA-N -1 3 369.490 4.916 40 0 FJABHM O=C1S/C(=C/c2cc(Cl)ccc2[O-])C(=O)N1CCCc1ccccc1 ZINC000409125327 570729852 /nfs/dbraw/zinc/72/98/52/570729852.db2.gz CWNICXYZYWWAEN-SFQUDFHCSA-N -1 3 373.861 4.715 40 0 FJABHM Cc1cc(NC(=O)c2cccs2)cc(-c2nc3ccccc3o2)c1[O-] ZINC000004988490 570774906 /nfs/dbraw/zinc/77/49/06/570774906.db2.gz MOALXHFETNQDJA-UHFFFAOYSA-N -1 3 350.399 4.823 40 0 FJABHM O=S(=O)(Cc1c(Cl)cccc1Cl)[N-]c1ccc(F)c(Cl)c1 ZINC000013680309 570784029 /nfs/dbraw/zinc/78/40/29/570784029.db2.gz CTFLXXRLCHVPTN-UHFFFAOYSA-N -1 3 368.644 4.728 40 0 FJABHM C/C1=C/CC/C(C)=C\[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000015254195 570836380 /nfs/dbraw/zinc/83/63/80/570836380.db2.gz XUVXBQLHPFQADG-QQYSMUOFSA-N -1 3 358.478 4.627 40 0 FJABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)cc1C(C)C ZINC000224937821 571006397 /nfs/dbraw/zinc/00/63/97/571006397.db2.gz IHUMXTUGXNWXQV-UHFFFAOYSA-N -1 3 367.898 4.890 40 0 FJABHM COc1ccc(S(=O)(=O)[N-]c2ccc3ccccc3c2)cc1C(C)C ZINC000007361042 571298730 /nfs/dbraw/zinc/29/87/30/571298730.db2.gz HXCMEXQLLMJSKV-UHFFFAOYSA-N -1 3 355.459 4.773 40 0 FJABHM O=c1c2ccccc2nc(-c2ccccc2[O-])n1-c1cccc2ccccc21 ZINC000005519227 210084752 /nfs/dbraw/zinc/08/47/52/210084752.db2.gz QOLUEMNMVDQONB-UHFFFAOYSA-N -1 3 364.404 4.912 40 0 FJABHM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]C(C)(C)CCC(C)(C)C ZINC000016780747 211169826 /nfs/dbraw/zinc/16/98/26/211169826.db2.gz BRCZEIIJMUFXCF-UHFFFAOYSA-N -1 3 361.935 4.622 40 0 FJABHM COc1cc(C)c(S(=O)(=O)[N-]c2cc(Cl)ccc2C)cc1C(C)C ZINC000222561019 568539622 /nfs/dbraw/zinc/53/96/22/568539622.db2.gz DAINZKSQOQEZAI-UHFFFAOYSA-N -1 3 367.898 4.890 40 0 FJABHM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccc4ccccc4c3)ccc2O1 ZINC000223658438 568692479 /nfs/dbraw/zinc/69/24/79/568692479.db2.gz OGIDDKDMJMIODQ-UHFFFAOYSA-N -1 3 367.470 4.744 40 0 FJABHM O=C([N-]c1ncnc2oc(-c3ccco3)c(-c3ccco3)c21)c1ccco1 ZINC000408976110 570706311 /nfs/dbraw/zinc/70/63/11/570706311.db2.gz PDQXXTJVGJHECB-UHFFFAOYSA-N -1 3 361.313 4.588 40 0 FJABHM CCOc1cc(CNc2ccc(C)c(C)c2)cc(Br)c1[O-] ZINC000409117061 570727476 /nfs/dbraw/zinc/72/74/76/570727476.db2.gz NIKOOGWIJJJNQG-UHFFFAOYSA-N -1 3 350.256 4.782 40 0 FJABHM C/C1=C\[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C/C(C)=C\CC1 ZINC000034203334 571085436 /nfs/dbraw/zinc/08/54/36/571085436.db2.gz XUVXBQLHPFQADG-OIAMNROFSA-N -1 3 358.478 4.627 40 0 FJABHM CCCCOc1ccc(Br)cc1-c1nc2ccccc2c(=O)[n-]1 ZINC000575410793 571148331 /nfs/dbraw/zinc/14/83/31/571148331.db2.gz ALEYUDQNMVVWMT-UHFFFAOYSA-N -1 3 373.250 4.944 40 0 FJABHM S=c1nnc(-c2ccccc2)c(Nc2ccc(Br)cc2)[n-]1 ZINC000003846916 204111720 /nfs/dbraw/zinc/11/17/20/204111720.db2.gz MVGRBYQNZAIAFS-UHFFFAOYSA-N -1 3 359.252 4.707 40 0 FJABHM C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000036025404 204357199 /nfs/dbraw/zinc/35/71/99/204357199.db2.gz AVRRAMZPNSQDIW-JWXATOCJSA-N -1 3 358.478 4.627 40 0 FJABHM C/C1=C\CC/C(C)=C/[C@H](O)[C@H](C(C)C)[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000012870226 220037943 /nfs/dbraw/zinc/03/79/43/220037943.db2.gz XUVXBQLHPFQADG-ZKELUKSFSA-N -1 3 358.478 4.627 40 0 FJABHM Cc1cccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1C ZINC000030758646 211525723 /nfs/dbraw/zinc/52/57/23/211525723.db2.gz FQBJYGZXBCNMHV-UHFFFAOYSA-N -1 3 353.443 4.897 40 0 FJABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)c1 ZINC000014257222 211089704 /nfs/dbraw/zinc/08/97/04/211089704.db2.gz IMTNTMNFLKOBNE-UHFFFAOYSA-N -1 3 367.470 4.683 40 0 FJABHM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c(C)c1 ZINC000223662468 568693626 /nfs/dbraw/zinc/69/36/26/568693626.db2.gz XNVYRSKKAZHVGT-UHFFFAOYSA-N -1 3 359.491 4.516 40 0 FJABHM O=C([N-]c1cc(Cl)ccc1Cl)c1c(F)c(F)c(F)c(F)c1F ZINC000006329755 570645314 /nfs/dbraw/zinc/64/53/14/570645314.db2.gz QLRLENHQGDVRHK-UHFFFAOYSA-N -1 3 356.077 4.941 40 0 FJABHM O=C1[N-]C(=Cc2ccc(-c3ccccc3)o2)C(=O)N1c1ccc(Cl)cc1 ZINC000409168871 570735066 /nfs/dbraw/zinc/73/50/66/570735066.db2.gz URUWMTKCDNVVQF-SFQUDFHCSA-N -1 3 364.788 4.697 40 0 FJABHM O=S(=O)([N-]c1ccc(F)cc1F)c1ccc(Oc2ccccc2)cc1 ZINC000044886353 570902418 /nfs/dbraw/zinc/90/24/18/570902418.db2.gz XURSLOMFRIZPIY-UHFFFAOYSA-N -1 3 361.369 4.558 40 0 FJABHM O=S(=O)(Cc1ccccc1F)[N-]c1ccc2c(c1)oc1ccccc12 ZINC000224183063 570980434 /nfs/dbraw/zinc/98/04/34/570980434.db2.gz BRQJCFWTTIXYPN-UHFFFAOYSA-N -1 3 355.390 4.667 40 0 FJABHM CCc1cccc(C)c1[N-]S(=O)(=O)c1cc(C(C)C)c(OC)cc1C ZINC000225279060 571025760 /nfs/dbraw/zinc/02/57/60/571025760.db2.gz MPECDSLCGAYAJL-UHFFFAOYSA-N -1 3 361.507 4.799 40 0 FJABHM O=c1cc(CSc2ccc(Cl)cc2)nc(Nc2ccc(F)cc2)[n-]1 ZINC000013637068 204541029 /nfs/dbraw/zinc/54/10/29/204541029.db2.gz RPENKEVJVBAZRW-UHFFFAOYSA-N -1 3 361.829 4.598 40 0 FJABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 ZINC000030754237 204911088 /nfs/dbraw/zinc/91/10/88/204911088.db2.gz TXDGTPMSRROXFZ-UHFFFAOYSA-N -1 3 353.443 4.897 40 0 FJABHM CCOc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(C)C)cc1Cl ZINC000408587942 570565922 /nfs/dbraw/zinc/56/59/22/570565922.db2.gz UZDNNYBDBZEXOU-UHFFFAOYSA-N -1 3 367.898 4.971 40 0 FJABHM Cc1ccc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c([O-])c1 ZINC000408620325 570586630 /nfs/dbraw/zinc/58/66/30/570586630.db2.gz IGIANADLGFKMPT-UHFFFAOYSA-N -1 3 370.861 4.634 40 0 FJABHM O=C(Nc1ccccc1Sc1ccccc1)c1c[n-]c2ccccc2c1=O ZINC000408713263 570667510 /nfs/dbraw/zinc/66/75/10/570667510.db2.gz QLKTVUDEYRBXCA-UHFFFAOYSA-N -1 3 372.449 4.932 40 0 FJABHM O=C(Nc1ccccc1Sc1ccccc1)c1cnc2ccccc2c1[O-] ZINC000408713263 570667513 /nfs/dbraw/zinc/66/75/13/570667513.db2.gz QLKTVUDEYRBXCA-UHFFFAOYSA-N -1 3 372.449 4.932 40 0 FJABHM COc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C)cc1C(C)(C)C ZINC000011613730 570704210 /nfs/dbraw/zinc/70/42/10/570704210.db2.gz PBPGYEDZBGNHLV-UHFFFAOYSA-N -1 3 367.898 4.755 40 0 FJABHM COc1cc(CNc2ccc(C)c(Cl)c2)cc(Br)c1[O-] ZINC000019983479 570874528 /nfs/dbraw/zinc/87/45/28/570874528.db2.gz XRUUZMUOWLFEMP-UHFFFAOYSA-N -1 3 356.647 4.737 40 0 FJABHM O=C([N-]c1cc(Cl)ccc1Cl)c1snnc1-c1cccs1 ZINC000225788473 571066260 /nfs/dbraw/zinc/06/62/60/571066260.db2.gz FVDQYKFEDUMLDD-UHFFFAOYSA-N -1 3 356.259 4.826 40 0 FJABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1C(C)C ZINC000008478058 571301653 /nfs/dbraw/zinc/30/16/53/571301653.db2.gz WGBCODHBZQYMBE-UHFFFAOYSA-N -1 3 353.871 4.581 40 0 FJABHM Cc1ccc(SCC(=O)c2cc(Br)c(C)cc2[O-])cc1 ZINC000006214703 204241028 /nfs/dbraw/zinc/24/10/28/204241028.db2.gz YRXIVRXZOQAZFE-UHFFFAOYSA-N -1 3 351.265 4.747 40 0 FJABHM Cc1ccc(C)c(-n2c(COc3cccc4ccccc43)n[n-]c2=S)c1 ZINC000013535136 220072747 /nfs/dbraw/zinc/07/27/47/220072747.db2.gz WJOIAYVFKNNXCZ-UHFFFAOYSA-N -1 3 361.470 4.905 40 0 FJABHM O=S(=O)([N-]Cc1cccc2ccccc21)c1cc(Cl)ccc1Cl ZINC000222990828 568587133 /nfs/dbraw/zinc/58/71/33/568587133.db2.gz VWEBYUNPDMAHLQ-UHFFFAOYSA-N -1 3 366.269 4.625 40 0 FJABHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000223660398 568693152 /nfs/dbraw/zinc/69/31/52/568693152.db2.gz YQBCCXLCQNXNMX-UHFFFAOYSA-N -1 3 365.882 4.553 40 0 FJABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 ZINC000005598793 570631790 /nfs/dbraw/zinc/63/17/90/570631790.db2.gz ZIQDJCLBIPFIFY-UHFFFAOYSA-N -1 3 353.443 4.897 40 0 FJABHM CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(OC)c(C(C)C)c1 ZINC000408680641 570640916 /nfs/dbraw/zinc/64/09/16/570640916.db2.gz ORRYMAABGJKELJ-UHFFFAOYSA-N -1 3 361.507 4.744 40 0 FJABHM 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IDDPESFYPAPNBK-JOCHJYFZSA-N -1 3 358.441 4.784 40 0 FJABHM CCCCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 ZINC000223663874 568693926 /nfs/dbraw/zinc/69/39/26/568693926.db2.gz QTNGDAKKAUIVAD-UHFFFAOYSA-N -1 3 373.518 4.934 40 0 FJABHM COc1cc(C)c(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1C(C)C ZINC000223668774 568695394 /nfs/dbraw/zinc/69/53/94/568695394.db2.gz CMOPOPOEZIIOLN-UHFFFAOYSA-N -1 3 353.871 4.581 40 0 FJABHM CCCCCN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(OCC)c2)C1=O ZINC000409209364 570739714 /nfs/dbraw/zinc/73/97/14/570739714.db2.gz DWQVYXQLEMCXHF-UVTDQMKNSA-N -1 3 369.870 4.671 40 0 FJABHM CSc1ccc(S(=O)(=O)[N-]c2ccc(OC3CCCC3)cc2)cc1 ZINC000013648433 570782120 /nfs/dbraw/zinc/78/21/20/570782120.db2.gz BITGSSPHBSTZLN-UHFFFAOYSA-N -1 3 363.504 4.531 40 0 FJABHM O=C(Nc1ccc(Oc2ccccc2)cc1)c1c[n-]c2ccccc2c1=O ZINC000031544764 571082140 /nfs/dbraw/zinc/08/21/40/571082140.db2.gz RRXPBWFMNBXXNZ-UHFFFAOYSA-N -1 3 356.381 4.573 40 0 FJABHM O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2ccccc2c1[O-] ZINC000031544764 571082144 /nfs/dbraw/zinc/08/21/44/571082144.db2.gz RRXPBWFMNBXXNZ-UHFFFAOYSA-N -1 3 356.381 4.573 40 0 FJABHM CCCCNC(=O)c1cc(Br)cc(C2CCCCC2)c1[O-] ZINC000001683558 571248710 /nfs/dbraw/zinc/24/87/10/571248710.db2.gz VVSRSLZXCQGMFR-UHFFFAOYSA-N -1 3 354.288 4.732 40 0 FJABHM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1C(C)C ZINC000008495735 571301902 /nfs/dbraw/zinc/30/19/02/571301902.db2.gz QYPIURIGGHKCRW-UHFFFAOYSA-N -1 3 374.289 4.926 40 0 FJABHM Cc1cc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)[O-])o2)ccn1 ZINC000257241012 223033862 /nfs/dbraw/zinc/03/38/62/223033862.db2.gz HWHILZDEFTVIGE-FQEVSTJZSA-N -1 3 362.429 4.685 40 0 FJABHM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(C(F)(F)F)ccc2Cl)c1 ZINC000014256100 220121119 /nfs/dbraw/zinc/12/11/19/220121119.db2.gz LAWSCARYNFQHNQ-UHFFFAOYSA-N -1 3 363.788 4.776 40 0 FJABHM O=[S@@]1c2ccccc2N=C(c2cccs2)C[C@@H]1c1ccccc1[O-] ZINC000005890795 207121807 /nfs/dbraw/zinc/12/18/07/207121807.db2.gz NGOLXNTVIRFVBA-DVECYGJZSA-N -1 3 353.468 4.827 40 0 FJABHM CCCc1nc2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2s1 ZINC000022255035 220381768 /nfs/dbraw/zinc/38/17/68/220381768.db2.gz OKCNMIBTGNAAMK-UHFFFAOYSA-N -1 3 374.531 4.975 40 0 FJABHM FC(F)(F)c1cccc(-c2c(=S)[nH][n-]c2-c2ccc(Cl)nc2)c1 ZINC000100502320 222245002 /nfs/dbraw/zinc/24/50/02/222245002.db2.gz RLRAXZKONQCMMA-LBPRGKRZSA-N -1 3 355.772 4.584 40 0 FJABHM Cc1ccc(C2=NN[C@](C=C([O-])c3ccccc3)(C(F)(F)F)S2)cc1 ZINC000005745677 263342926 /nfs/dbraw/zinc/34/29/26/263342926.db2.gz MRRGIPRQIMEUOM-KRWDZBQOSA-N -1 3 364.392 4.525 40 0 FJABHM CCOc1cc(CNc2ccc(C)cc2C)cc(Br)c1[O-] ZINC000409131538 263531850 /nfs/dbraw/zinc/53/18/50/263531850.db2.gz JRYDIIUKPNKYGY-UHFFFAOYSA-N -1 3 350.256 4.782 40 0 FJABHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 ZINC000223657887 568692079 /nfs/dbraw/zinc/69/20/79/568692079.db2.gz ICACSNCOYQVXCV-UHFFFAOYSA-N -1 3 359.491 4.714 40 0 FJABHM O=[S@@]1c2ccccc2N=C(c2cccs2)C[C@H]1c1ccccc1[O-] ZINC000005890790 570637905 /nfs/dbraw/zinc/63/79/05/570637905.db2.gz NGOLXNTVIRFVBA-CYFREDJKSA-N -1 3 353.468 4.827 40 0 FJABHM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Cl ZINC000408701235 570654461 /nfs/dbraw/zinc/65/44/61/570654461.db2.gz UUOPZNJBLBRLPQ-UHFFFAOYSA-N -1 3 374.289 4.926 40 0 FJABHM CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc[nH]2)C(C#N)=C([S-])S1 ZINC000001073897 570878381 /nfs/dbraw/zinc/87/83/81/570878381.db2.gz LLVYDKNHEDPRRK-KRWDZBQOSA-N -1 3 368.483 4.527 40 0 FJABHM Cc1ccc(CS(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)cc1 ZINC000224170646 570979492 /nfs/dbraw/zinc/97/94/92/570979492.db2.gz PZNJYXOBRJQDLX-UHFFFAOYSA-N -1 3 351.427 4.836 40 0 FJABHM O=C([O-])c1ccccc1-c1ccc(CN2CCC[C@H]2c2ccccn2)cc1 ZINC000257242570 571153637 /nfs/dbraw/zinc/15/36/37/571153637.db2.gz IDDPESFYPAPNBK-QFIPXVFZSA-N -1 3 358.441 4.784 40 0 FJABHM O=C([N-]c1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)c(Cl)c1 ZINC000003152649 209399681 /nfs/dbraw/zinc/39/96/81/209399681.db2.gz MAGSWGHNAUTHHB-UHFFFAOYSA-N -1 3 356.077 4.941 40 0 FJABHM 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571301807 /nfs/dbraw/zinc/30/18/07/571301807.db2.gz ADUYAAHUJRQROK-UHFFFAOYSA-N -1 3 353.871 4.581 40 0 FJABHM C/C1=C\C[C@@H](OC(=O)c2ccc([O-])cc2)/C(C)=C/[C@@H](O)C(C)(C)CCC1 ZINC000012362720 571322382 /nfs/dbraw/zinc/32/23/82/571322382.db2.gz JDZBITULCWBIMC-QRVRFADCSA-N -1 3 358.478 4.771 40 0 FJABHM Cc1ccc2oc(=O)c(-c3ccc([O-])cc3)c(-c3cc(O)cc(O)c3)c2c1 ZINC000002573903 571339069 /nfs/dbraw/zinc/33/90/69/571339069.db2.gz BRGYJCAJPZGTFS-UHFFFAOYSA-N -1 3 360.365 4.552 40 0 FJABHM COc1ccc(-c2c(=O)oc3ccccc3c2-c2cc([O-])cc(O)c2)cc1 ZINC000002573904 571339100 /nfs/dbraw/zinc/33/91/00/571339100.db2.gz XJZFFYLNSOASJP-UHFFFAOYSA-N -1 3 360.365 4.547 40 0 FJABHM