smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)c([O-])c1 ZINC000095938547 263429703 /nfs/dbraw/zinc/42/97/03/263429703.db2.gz YFKJWWZHAJLYHA-MOSHPQCFSA-N -1 3 356.495 3.867 10 30 FHEEHM COc1ccc(O)c(C=NNc2nnc(SCc3cccc(C)c3)[n-]2)c1 ZINC000006317245 524723262 /nfs/dbraw/zinc/72/32/62/524723262.db2.gz ZGSALBXAVCGELH-VXLYETTFSA-N -1 3 369.450 3.566 10 30 FHEEHM COc1ccc(O)c(C=[NH+][N-]c2nnc(SCc3cccc(C)c3)[n-]2)c1 ZINC000006317245 524723271 /nfs/dbraw/zinc/72/32/71/524723271.db2.gz ZGSALBXAVCGELH-VXLYETTFSA-N -1 3 369.450 3.566 10 30 FHEEHM CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013328097 291076476 /nfs/dbraw/zinc/07/64/76/291076476.db2.gz ODQATBANLZCROD-PXAZEXFGSA-N -1 3 372.417 3.717 10 30 biogenic,in-vitro FHEEHM CC[C@@H](C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013328097 291076477 /nfs/dbraw/zinc/07/64/77/291076477.db2.gz ODQATBANLZCROD-PXAZEXFGSA-N -1 3 372.417 3.717 10 30 biogenic,in-vitro FHEEHM CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccccc3[O-])cc2)CC1 ZINC000005791842 204225934 /nfs/dbraw/zinc/22/59/34/204225934.db2.gz QXMIZVCXZBMIQX-ZHZULCJRSA-N -1 3 358.463 3.563 10 30 FHEEHM Cc1ncc(CO)c(C=NNc2c(Cl)cc(Cl)cc2Cl)c1[O-] ZINC000006184216 204239474 /nfs/dbraw/zinc/23/94/74/204239474.db2.gz QKKHUQBZIWQWBH-PTXOJBNSSA-N -1 3 360.628 3.994 10 30 FHEEHM Cc1ccc(/N=C2\S/C(=C\c3ccccc3[N+](=O)[O-])C(=O)N2C)c([O-])c1 ZINC000016936136 204644668 /nfs/dbraw/zinc/64/46/68/204644668.db2.gz IEEMHXRBMBNMOV-OHBWFZAWSA-N -1 3 369.402 3.843 10 30 FHEEHM CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000002512372 521927346 /nfs/dbraw/zinc/92/73/46/521927346.db2.gz ODQATBANLZCROD-SJKOYZFVSA-N -1 3 372.417 3.717 10 30 FHEEHM CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000002512372 521927351 /nfs/dbraw/zinc/92/73/51/521927351.db2.gz ODQATBANLZCROD-SJKOYZFVSA-N -1 3 372.417 3.717 10 30 FHEEHM [O-]/N=C/c1ccc(OCc2cccc(F)c2)c(I)c1 ZINC000253569962 527589094 /nfs/dbraw/zinc/58/90/94/527589094.db2.gz MZTKRYKHAFJICH-CAOOACKPSA-N -1 3 371.149 3.817 10 30 FHEEHM O=S(=O)(c1ccc(/N=C/c2ccc([O-])cc2)cc1)N1CCCCCC1 ZINC000100037097 209207283 /nfs/dbraw/zinc/20/72/83/209207283.db2.gz CLFYCWZGQZSKKJ-HMMYKYKNSA-N -1 3 358.463 3.708 10 30 FHEEHM CCN(Cc1ccccc1)c1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000033723028 521372926 /nfs/dbraw/zinc/37/29/26/521372926.db2.gz AGYGOUJHDNRCMS-HMAPJEAMSA-N -1 3 361.449 3.551 10 30 FHEEHM Nc1nc(=S)[n-]c2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000100930341 209219578 /nfs/dbraw/zinc/21/95/78/209219578.db2.gz OMJODQLIFVSOQF-GFCCVEGCSA-N -1 3 358.854 3.939 10 30 FHEEHM CC[C@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000006412269 523840702 /nfs/dbraw/zinc/84/07/02/523840702.db2.gz ODQATBANLZCROD-YVEFUNNKSA-N -1 3 372.417 3.717 10 30 FHEEHM CC[C@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000006412269 523840707 /nfs/dbraw/zinc/84/07/07/523840707.db2.gz ODQATBANLZCROD-YVEFUNNKSA-N -1 3 372.417 3.717 10 30 FHEEHM Cc1cccc(Cl)c1COc1ccc(C=NNc2n[n-]c(=S)[nH]2)o1 ZINC000020291633 524479676 /nfs/dbraw/zinc/47/96/76/524479676.db2.gz BAAHBCIFEKMDCL-REZTVBANSA-N -1 3 363.830 3.673 10 30 FHEEHM Cc1cccc(Cl)c1COc1ccc(C=NNc2n[nH]c(=S)[n-]2)o1 ZINC000020291633 524479683 /nfs/dbraw/zinc/47/96/83/524479683.db2.gz BAAHBCIFEKMDCL-REZTVBANSA-N -1 3 363.830 3.673 10 30 FHEEHM COc1cc(CN=Nc2ccccc2[N+](=O)[O-])cc(Br)c1[O-] ZINC000005163136 207085004 /nfs/dbraw/zinc/08/50/04/207085004.db2.gz UNHMMBUISAUCMB-LZYBPNLTSA-N -1 3 366.171 3.518 10 30 FHEEHM O=[N+]([O-])c1ccc(Cl)c(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1 ZINC000005777012 207116195 /nfs/dbraw/zinc/11/61/95/207116195.db2.gz SKJOYRLQYQKPOZ-QGMBQPNBSA-N -1 3 367.756 3.514 10 30 FHEEHM COc1ccc(Br)c2c1[N-]C(=O)/C2=N\OCC1CCCCC1 ZINC000042750306 208295353 /nfs/dbraw/zinc/29/53/53/208295353.db2.gz YIPSJYVFQXXIKK-UHFFFAOYSA-N -1 3 367.243 3.711 10 30 FHEEHM N#Cc1ccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])cc1 ZINC000041055874 208280220 /nfs/dbraw/zinc/28/02/20/208280220.db2.gz KXHFGNNRUXQWOT-UHFFFAOYSA-N -1 3 357.291 3.671 10 30 FHEEHM Nc1nc(=S)[n-]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000100930340 209219622 /nfs/dbraw/zinc/21/96/22/209219622.db2.gz OMJODQLIFVSOQF-LBPRGKRZSA-N -1 3 358.854 3.939 10 30 FHEEHM C[C@@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccccn1)O2 ZINC000041511709 208285250 /nfs/dbraw/zinc/28/52/50/208285250.db2.gz TZGLLNXSUUPFCB-VCRXTVNUSA-N -1 3 350.418 3.778 10 30 FHEEHM CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc([O-])cc3)cc2)CC1 ZINC000100040187 209207766 /nfs/dbraw/zinc/20/77/66/209207766.db2.gz ZYLUITXNHHKDQX-XSFVSMFZSA-N -1 3 358.463 3.563 10 30 FHEEHM O=C(CSc1nc(N=NC2CCCC2)n[n-]1)Nc1ccc(Cl)cc1 ZINC000020478437 527049080 /nfs/dbraw/zinc/04/90/80/527049080.db2.gz RJYVCYUEMJLBET-UHFFFAOYSA-N -1 3 364.862 3.531 10 30 FHEEHM O=C(CSc1nnc(N=NC2CCCC2)[n-]1)Nc1ccc(Cl)cc1 ZINC000020478437 527049085 /nfs/dbraw/zinc/04/90/85/527049085.db2.gz RJYVCYUEMJLBET-UHFFFAOYSA-N -1 3 364.862 3.531 10 30 FHEEHM O=C(CSc1n[n-]c(N=NC2CCCC2)n1)Nc1ccc(Cl)cc1 ZINC000020478437 527049091 /nfs/dbraw/zinc/04/90/91/527049091.db2.gz RJYVCYUEMJLBET-UHFFFAOYSA-N -1 3 364.862 3.531 10 30 FHEEHM [O-]/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 ZINC000253569299 527588714 /nfs/dbraw/zinc/58/87/14/527588714.db2.gz MEDAECLSDPCVAI-CAOOACKPSA-N -1 3 371.149 3.817 10 30 FHEEHM CCN1C(=O)/C(=C/c2nc3ccccc3[nH]2)S/C1=N\c1cccc([O-])c1 ZINC000016935840 211174163 /nfs/dbraw/zinc/17/41/63/211174163.db2.gz UKAAPENSEBOKLX-CMLHKUKGSA-N -1 3 364.430 3.892 10 30 FHEEHM CN(C)c1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)cc1 ZINC000016937133 211173884 /nfs/dbraw/zinc/17/38/84/211173884.db2.gz IVKIBMLLWNXGPP-WGZDZCCCSA-N -1 3 353.447 3.692 10 30 FHEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/C3=Cc4ccccc4OC3)S2)c([O-])c1 ZINC000016937294 211173436 /nfs/dbraw/zinc/17/34/36/211173436.db2.gz GQXUMXWSUORNAM-ZDLGFXPLSA-N -1 3 364.426 3.911 10 30 FHEEHM CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1cccc([O-])c1 ZINC000016935780 211173472 /nfs/dbraw/zinc/17/34/72/211173472.db2.gz DUGTUMWABPZNCW-WKNSCJBRSA-N -1 3 370.430 3.730 10 30 FHEEHM COc1cccc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)c1OC ZINC000016937217 211172922 /nfs/dbraw/zinc/17/29/22/211172922.db2.gz FAVFWLPHPKOGPM-YBEGLDIGSA-N -1 3 370.430 3.609 10 30 FHEEHM CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccccc3[O-])cc2)CC1 ZINC000100040238 222232468 /nfs/dbraw/zinc/23/24/68/222232468.db2.gz QXMIZVCXZBMIQX-XSFVSMFZSA-N -1 3 358.463 3.563 10 30 FHEEHM Oc1ccccc1C=NNc1nnc(SCc2ccccc2Cl)[n-]1 ZINC000006336719 526369845 /nfs/dbraw/zinc/36/98/45/526369845.db2.gz HQEHAJOEDSKNRI-GIJQJNRQSA-N -1 3 359.842 3.902 10 30 FHEEHM CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc([O-])c1 ZINC000016937139 211174056 /nfs/dbraw/zinc/17/40/56/211174056.db2.gz WLSMZQCIXULUBM-SJPQCXBQSA-N -1 3 355.375 3.534 10 30 FHEEHM [O-]/N=C/c1ccc(OCc2ccccc2)c(I)c1 ZINC000253567801 527588782 /nfs/dbraw/zinc/58/87/82/527588782.db2.gz KMDBZGZEYGILJS-CXUHLZMHSA-N -1 3 353.159 3.678 10 30 FHEEHM COc1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)c(OC)c1 ZINC000016937085 211173802 /nfs/dbraw/zinc/17/38/02/211173802.db2.gz APTGHDUSXFQWBE-SQMICBTESA-N -1 3 370.430 3.643 10 30 FHEEHM COc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)cc1OC ZINC000016937226 211174017 /nfs/dbraw/zinc/17/40/17/211174017.db2.gz IIKWESWCVXSCPY-YVLHZVERSA-N -1 3 370.430 3.609 10 30 FHEEHM CC(=O)N([O-])c1ccc2c(c1)Cc1cc(I)ccc1-2 ZINC000001842160 210372613 /nfs/dbraw/zinc/37/26/13/210372613.db2.gz LTIZSYIWZCVHEB-UHFFFAOYSA-N -1 3 365.170 3.605 10 30 FHEEHM CC(=O)Oc1ccc([O-])c2c1C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O ZINC000100257011 222239590 /nfs/dbraw/zinc/23/95/90/222239590.db2.gz LKONOJWWUVDXKK-UHFFFAOYSA-N -1 3 371.776 3.567 10 30 FHEEHM CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc([O-])c1 ZINC000016937142 211173869 /nfs/dbraw/zinc/17/38/69/211173869.db2.gz JVSUMMWDBVOQSM-SJPQCXBQSA-N -1 3 355.375 3.534 10 30 FHEEHM CCCC(=O)[N-]C(NCCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000020581662 211287604 /nfs/dbraw/zinc/28/76/04/211287604.db2.gz DVAVYYORUSMREM-UHFFFAOYSA-N -1 3 374.300 3.695 10 30 FHEEHM COc1cccc(C=[NH+][N-]c2nnc(SCc3ccccc3C)[n-]2)c1 ZINC000006318942 525773603 /nfs/dbraw/zinc/77/36/03/525773603.db2.gz DVYMRTFGJFVHNE-YBFXNURJSA-N -1 3 353.451 3.860 10 30 FHEEHM COc1cccc(C=NNc2nnc(SCc3ccccc3C)[n-]2)c1 ZINC000006318942 525773610 /nfs/dbraw/zinc/77/36/10/525773610.db2.gz DVYMRTFGJFVHNE-YBFXNURJSA-N -1 3 353.451 3.860 10 30 FHEEHM C=CCNC(=S)N/N=C/c1cc(Cc2ccccc2Cl)ccc1[O-] ZINC000041074149 210043750 /nfs/dbraw/zinc/04/37/50/210043750.db2.gz PDPUEBICOQYILS-CIAFOILYSA-N -1 3 359.882 3.620 10 30 FHEEHM [O-]c1ccc(/C=N/n2c(-c3ccccc3)nnc2-c2ccccc2)c(O)c1 ZINC000018192067 211193750 /nfs/dbraw/zinc/19/37/50/211193750.db2.gz DSHPDJICQFVRQK-HYARGMPZSA-N -1 3 356.385 3.906 10 30 FHEEHM [O-]c1cc(O)ccc1/C=N/n1c(-c2ccccc2)nnc1-c1ccccc1 ZINC000018192067 211193752 /nfs/dbraw/zinc/19/37/52/211193752.db2.gz DSHPDJICQFVRQK-HYARGMPZSA-N -1 3 356.385 3.906 10 30 FHEEHM CN1C(=O)/C(=C/c2nc3ccccc3[nH]2)S/C1=N\c1cccc([O-])c1 ZINC000016904584 211171812 /nfs/dbraw/zinc/17/18/12/211171812.db2.gz BDRJDTXEZPODCE-QNNPSDNZSA-N -1 3 350.403 3.502 10 30 FHEEHM COc1ccc(OC)c(/C=C2\S/C(=N\c3ccc(C)cc3[O-])NC2=O)c1 ZINC000016937223 220197484 /nfs/dbraw/zinc/19/74/84/220197484.db2.gz AJRUXXCJYHOEKV-YVLHZVERSA-N -1 3 370.430 3.609 10 30 FHEEHM CCCC(=O)[N-]C(NCc1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000020581666 220335490 /nfs/dbraw/zinc/33/54/90/220335490.db2.gz BRBHLYCEFFLLPD-UHFFFAOYSA-N -1 3 360.273 3.653 10 30 FHEEHM COC(=O)c1ccc(/N=C\c2cc(Br)ccc2[O-])c(F)c1 ZINC000066323416 221243593 /nfs/dbraw/zinc/24/35/93/221243593.db2.gz MVKPGHGMXQHCQC-LSCVHKIXSA-N -1 3 352.159 3.831 10 30 FHEEHM CN1C(=O)/C(=C/C2=Cc3ccccc3OC2)S/C1=N\c1cccc([O-])c1 ZINC000016937155 220197098 /nfs/dbraw/zinc/19/70/98/220197098.db2.gz RXOVZOOTRXFELD-QLJKFSFNSA-N -1 3 364.426 3.945 10 30 FHEEHM COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3[O-])N(C)C2=O)ccc1O ZINC000016936094 220197222 /nfs/dbraw/zinc/19/72/22/220197222.db2.gz KWGUTVFJDZABKZ-WKNSCJBRSA-N -1 3 370.430 3.649 10 30 FHEEHM COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(Br)ccc1[O-] ZINC000100489744 222245908 /nfs/dbraw/zinc/24/59/08/222245908.db2.gz JDZGZZJACVSFLU-PXNMLYILSA-N -1 3 351.156 3.822 10 30 FHEEHM CCOc1cc(/C=N/[O-])cc(Br)c1OCc1cccnc1 ZINC000253560260 520644414 /nfs/dbraw/zinc/64/44/14/520644414.db2.gz AOSWHXULBYHEEM-GIJQJNRQSA-N -1 3 351.200 3.630 10 30 FHEEHM COc1cc(Br)cc(C=NNc2ccccc2[N+](=O)[O-])c1[O-] ZINC000005661030 570632633 /nfs/dbraw/zinc/63/26/33/570632633.db2.gz ACZHXGKHLDYLFI-LZYBPNLTSA-N -1 3 366.171 3.518 10 30 FHEEHM C=CCc1c2c(cc(Br)c1[O-])CC[C@H]2CCNC(=O)CC ZINC000034535866 571151703 /nfs/dbraw/zinc/15/17/03/571151703.db2.gz SOKCOMOZGLSICY-NSHDSACASA-N -1 3 352.272 3.829 10 30 in-vitro FHEEHM CCOC(=O)c1sc(/N=C/c2ccc([O-])c(OCC)c2)c(C#N)c1C ZINC000100207807 222238723 /nfs/dbraw/zinc/23/87/23/222238723.db2.gz UNWWNDZSOULPKP-KEBDBYFISA-N -1 3 358.419 3.960 10 30 FHEEHM Cc1ccccc1CSc1nnc([N-][NH+]=Cc2ccc(N(C)C)cc2)[n-]1 ZINC000005936138 525187108 /nfs/dbraw/zinc/18/71/08/525187108.db2.gz LERUEHTVIQXQGZ-UDWIEESQSA-N -1 3 366.494 3.917 10 30 FHEEHM CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1cccc([O-])c1 ZINC000016937136 220196487 /nfs/dbraw/zinc/19/64/87/220196487.db2.gz VGXCFHVIXOZFGM-SJPQCXBQSA-N -1 3 355.375 3.534 10 30 FHEEHM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)c([O-])c1 ZINC000016937279 220196747 /nfs/dbraw/zinc/19/67/47/220196747.db2.gz WZBKNPCVNVMREJ-DHDCSXOGSA-N -1 3 355.375 3.500 10 30 FHEEHM C=CCc1cc(-c2cc(-c3ccccn3)nc(N)c2C#N)cc(OC)c1[O-] ZINC000067677554 221270827 /nfs/dbraw/zinc/27/08/27/221270827.db2.gz LAPXFMSFIZTFGQ-UHFFFAOYSA-N -1 3 358.401 3.707 10 30 FHEEHM O=C1C(=O)N(c2ccccn2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccccc1 ZINC000102906043 222313415 /nfs/dbraw/zinc/31/34/15/222313415.db2.gz UOJKPWUROUAEFY-LAFOYAEKSA-N -1 3 374.371 3.847 10 30 FHEEHM COc1ccc(/C=C2\S/C(=N\c3cccc([O-])c3)N(C)C2=O)cc1OC ZINC000016937089 220197541 /nfs/dbraw/zinc/19/75/41/220197541.db2.gz XQBWAZHSBIJFBS-WKNSCJBRSA-N -1 3 370.430 3.643 10 30 FHEEHM Cc1ccc(/N=C/c2ccc([O-])cc2O)cc1I ZINC000001234431 219391180 /nfs/dbraw/zinc/39/11/80/219391180.db2.gz PDMFGOGHUJLIKU-LZYBPNLTSA-N -1 3 353.159 3.761 10 30 FHEEHM Cc1ccc(/N=C/c2ccc(O)cc2[O-])cc1I ZINC000001234431 219391184 /nfs/dbraw/zinc/39/11/84/219391184.db2.gz PDMFGOGHUJLIKU-LZYBPNLTSA-N -1 3 353.159 3.761 10 30 FHEEHM COc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2[O-])N(C)C1=O ZINC000016936070 220197609 /nfs/dbraw/zinc/19/76/09/220197609.db2.gz ZJFCYJVVDWJORQ-WGZDZCCCSA-N -1 3 354.431 3.943 10 30 FHEEHM O=S(=O)(c1ccc(/N=C/c2ccccc2[O-])cc1)N1CCCCCC1 ZINC000100037149 222232674 /nfs/dbraw/zinc/23/26/74/222232674.db2.gz SWAHAVQVTDZLMK-HMMYKYKNSA-N -1 3 358.463 3.708 10 30 FHEEHM COc1cc(Br)cc(C=N[N-]c2nc3ccccc3o2)c1O ZINC000005661031 219692722 /nfs/dbraw/zinc/69/27/22/219692722.db2.gz HGBNIZXDWVEZDC-CAOOACKPSA-N -1 3 362.183 3.751 10 30 FHEEHM CCN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N\c1cccc([O-])c1 ZINC000016935823 220197127 /nfs/dbraw/zinc/19/71/27/220197127.db2.gz KKZIQSDYHZQCLD-OHBWFZAWSA-N -1 3 369.402 3.924 10 30 FHEEHM CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1cccc([O-])c1 ZINC000016935798 220197318 /nfs/dbraw/zinc/19/73/18/220197318.db2.gz IEHMYMRWAHYLOY-SQMICBTESA-N -1 3 368.414 3.745 10 30 FHEEHM Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C=C([O-])c3ccc(C)cc3C)nc12 ZINC000105417755 222367606 /nfs/dbraw/zinc/36/76/06/222367606.db2.gz KHDRSZNSRDLYMM-PDGQHHTCSA-N -1 3 372.428 3.928 10 30 FHEEHM [O-]/N=C/c1ccc(OCc2ccccc2F)c(I)c1 ZINC000253560956 527588798 /nfs/dbraw/zinc/58/87/98/527588798.db2.gz BMGYGRFKCFVSHZ-CAOOACKPSA-N -1 3 371.149 3.817 10 30 FHEEHM