smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001436835 551671454 /nfs/dbraw/zinc/67/14/54/551671454.db2.gz BCYNDBSAKACDIO-DEOSSOPVSA-N 0 1 510.506 4.176 40 30 KIEBMN Cc1c(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000001436836 551671419 /nfs/dbraw/zinc/67/14/19/551671419.db2.gz BCYNDBSAKACDIO-XMMPIXPASA-N 0 1 510.506 4.176 40 30 KIEBMN C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nnc1-c1ccc(Cl)cc1 ZINC000001853693 551716047 /nfs/dbraw/zinc/71/60/47/551716047.db2.gz QDUILQHPCDGPGI-UHFFFAOYSA-N 0 1 556.073 4.496 40 30 KIEBMN Cn1cnnc1Sc1ccc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)cc1[N+](=O)[O-] ZINC000003309451 552350553 /nfs/dbraw/zinc/35/05/53/552350553.db2.gz YQWGWGNQTKJWJZ-NUGSKGIGSA-N 0 1 504.504 4.279 40 30 KIEBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2)n1 ZINC000004647354 552470845 /nfs/dbraw/zinc/47/08/45/552470845.db2.gz YJBJEHWMLLRKQU-CCVNUDIWSA-N 0 1 511.567 4.331 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000005030441 552492470 /nfs/dbraw/zinc/49/24/70/552492470.db2.gz ZZMWJKXFMGBBPT-ZVBGSRNCSA-N 0 1 581.261 4.368 40 30 KIEBMN CCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000006271794 552575850 /nfs/dbraw/zinc/57/58/50/552575850.db2.gz PIXBHKPEFIQJEL-LKKXKRCMSA-N 0 1 561.277 4.311 40 30 KIEBMN COc1c(Br)cc(Br)cc1C=NN=c1nc(NCc2ccccc2)[nH]c(N2CCOCC2)n1 ZINC000006905727 552977664 /nfs/dbraw/zinc/97/76/64/552977664.db2.gz GFWFGUNZOFRQLJ-VULFUBBASA-N 0 1 577.281 4.300 40 30 KIEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008685778 553114775 /nfs/dbraw/zinc/11/47/75/553114775.db2.gz JDWBBPSLVAZGRL-WIYBMYGQSA-N 0 1 571.630 4.482 40 30 KIEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000008690301 553117082 /nfs/dbraw/zinc/11/70/82/553117082.db2.gz JDWBBPSLVAZGRL-QAZCHZEGSA-N 0 1 571.630 4.482 40 30 KIEBMN COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc(OC)c1O ZINC000012311307 553357214 /nfs/dbraw/zinc/35/72/14/553357214.db2.gz VOKVWZUQRYBCNA-FSJBWODESA-N 0 1 506.924 4.218 40 30 KIEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000012363822 553359452 /nfs/dbraw/zinc/35/94/52/553359452.db2.gz HTPUQDFPACVWLH-YXMNTCDSSA-N 0 1 512.009 4.478 40 30 KIEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000012491040 553380442 /nfs/dbraw/zinc/38/04/42/553380442.db2.gz OJDYIYSOEPCYRB-DVQXHMRTSA-N 0 1 517.582 4.347 40 30 KIEBMN COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(O)c1 ZINC000012491046 553380434 /nfs/dbraw/zinc/38/04/34/553380434.db2.gz OJDYIYSOEPCYRB-FUVDXTNESA-N 0 1 517.582 4.347 40 30 KIEBMN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(Cl)nc3sccn23)cc1 ZINC000012523945 553383223 /nfs/dbraw/zinc/38/32/23/553383223.db2.gz MVFUTNAGVKTVJX-SRZZPIQSSA-N 0 1 506.953 4.213 40 30 KIEBMN COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2c(Cl)nc3sccn23)c([N+](=O)[O-])c1 ZINC000012523946 553383219 /nfs/dbraw/zinc/38/32/19/553383219.db2.gz YVRVEDDRZIEQHS-SRZZPIQSSA-N 0 1 506.953 4.213 40 30 KIEBMN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012536139 553387676 /nfs/dbraw/zinc/38/76/76/553387676.db2.gz TUPDZYXUBDBLKW-YZSQISJMSA-N 0 1 509.588 4.295 40 30 KIEBMN CCN(Cc1ccccc1)c1ccc(CN=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000012579986 553399019 /nfs/dbraw/zinc/39/90/19/553399019.db2.gz AAIIUPXHHNPIDY-ZXVVBBHZSA-N 0 1 523.615 4.088 40 30 KIEBMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000012599421 553400899 /nfs/dbraw/zinc/40/08/99/553400899.db2.gz JBXYLZQLIQJOLZ-PCLIKHOPSA-N 0 1 515.979 4.332 40 30 KIEBMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NCc1ccc(N2CCOCC2)cc1 ZINC000012599421 553400896 /nfs/dbraw/zinc/40/08/96/553400896.db2.gz JBXYLZQLIQJOLZ-PCLIKHOPSA-N 0 1 515.979 4.332 40 30 KIEBMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000012658542 553411235 /nfs/dbraw/zinc/41/12/35/553411235.db2.gz QTBJVSGYVIWCOB-FDPCFDFJSA-N 0 1 538.689 4.151 40 30 KIEBMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000012658544 553411249 /nfs/dbraw/zinc/41/12/49/553411249.db2.gz QTBJVSGYVIWCOB-MFJVMNHASA-N 0 1 538.689 4.151 40 30 KIEBMN COc1ccccc1NS(=O)(=O)c1cc(NN=C(C(C)=O)C(=O)Nc2ccc(Cl)cc2)ccc1C ZINC000013146072 553455140 /nfs/dbraw/zinc/45/51/40/553455140.db2.gz WKIIOBVVAJAMJQ-WEMUOSSPSA-N 0 1 514.991 4.453 40 30 KIEBMN O=[N+]([O-])c1cccc(-c2ccc(C=NN=c3nc(Nc4ccc(F)cc4)[nH]c(N4CCOCC4)n3)o2)c1 ZINC000013476464 553459914 /nfs/dbraw/zinc/45/99/14/553459914.db2.gz JABFKKUHOWKURP-CVKSISIWSA-N 0 1 504.482 4.205 40 30 KIEBMN CCN(CC)c1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c(O)c1 ZINC000013527788 553469323 /nfs/dbraw/zinc/46/93/23/553469323.db2.gz DAYJXDAZKYPQLF-PCLIKHOPSA-N 0 1 513.576 4.402 40 30 KIEBMN C=C(C)CN1c2ccccc2[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000018090397 553604038 /nfs/dbraw/zinc/60/40/38/553604038.db2.gz HTPUQDFPACVWLH-LFNVBFKESA-N 0 1 512.009 4.478 40 30 KIEBMN COc1ccc(OC)c(NC(=NS(=O)(=O)c2ccc(Br)cc2)Nc2nc(C)cc(C)n2)c1 ZINC000020636361 553681469 /nfs/dbraw/zinc/68/14/69/553681469.db2.gz LWWIICACLMDKSC-UHFFFAOYSA-N 0 1 520.409 4.142 40 30 KIEBMN C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463409 553742767 /nfs/dbraw/zinc/74/27/67/553742767.db2.gz LHPHMWJQWGGLJR-WQHUHPKTSA-N 0 1 593.838 4.476 40 30 biogenic,in-vitro KIEBMN C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000022463421 553742759 /nfs/dbraw/zinc/74/27/59/553742759.db2.gz LHPHMWJQWGGLJR-URODKANYSA-N 0 1 593.838 4.476 40 30 biogenic,in-vitro KIEBMN COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O ZINC000029748148 553849532 /nfs/dbraw/zinc/84/95/32/553849532.db2.gz WMTXUNDSEIEXRZ-IIOOSLMMSA-N 0 1 540.594 4.454 40 30 KIEBMN C=CCc1ccccc1OC[C@H](S)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000033533235 553962005 /nfs/dbraw/zinc/96/20/05/553962005.db2.gz JQIOWLHREMHWSK-XMMPIXPASA-N 0 1 515.679 4.159 40 30 KIEBMN C=CCc1ccccc1OC[C@@H](S)CN1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000033533236 553962064 /nfs/dbraw/zinc/96/20/64/553962064.db2.gz JQIOWLHREMHWSK-DEOSSOPVSA-N 0 1 515.679 4.159 40 30 KIEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035163925 554036624 /nfs/dbraw/zinc/03/66/24/554036624.db2.gz PHDCYZJWGPXXPP-RUZDIDTESA-N 0 1 519.525 4.451 40 30 KIEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035163927 554036822 /nfs/dbraw/zinc/03/68/22/554036822.db2.gz PHDCYZJWGPXXPP-VWLOTQADSA-N 0 1 519.525 4.451 40 30 KIEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@H]3c3cccnc3)c2c1 ZINC000035164021 554037057 /nfs/dbraw/zinc/03/70/57/554037057.db2.gz REUPYHVVUKIZJK-AREMUKBSSA-N 0 1 513.550 4.410 40 30 KIEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(OC)c(OC)c4)[C@@H]3c3cccnc3)c2c1 ZINC000035164023 554037033 /nfs/dbraw/zinc/03/70/33/554037033.db2.gz REUPYHVVUKIZJK-SANMLTNESA-N 0 1 513.550 4.410 40 30 KIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OCC)c1O ZINC000036076703 554174221 /nfs/dbraw/zinc/17/42/21/554174221.db2.gz BEZLMFMHQQVZFW-GZTJUZNOSA-N 0 1 501.402 4.422 40 30 KIEBMN O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Cl)cc(I)c1O ZINC000036617170 554226383 /nfs/dbraw/zinc/22/63/83/554226383.db2.gz UJDGITMJGIESMC-KPSZGOFPSA-N 0 1 504.509 4.188 40 30 KIEBMN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)o2)cc1 ZINC000036627618 554227932 /nfs/dbraw/zinc/22/79/32/554227932.db2.gz SOCZRKFCNCUTDU-UHFFFAOYSA-N 0 1 527.650 4.375 40 30 KIEBMN N#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000059136071 554381911 /nfs/dbraw/zinc/38/19/11/554381911.db2.gz CVTBHKXXHBTJSQ-FMIVXFBMSA-N 0 1 507.284 4.004 40 30 KIEBMN C#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000059136075 554381868 /nfs/dbraw/zinc/38/18/68/554381868.db2.gz RJAPOBXOUPMKAW-JLHYYAGUSA-N 0 1 506.296 4.114 40 30 KIEBMN CCOC(=O)c1ccc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCOCC4)n3)o2)cc1 ZINC000059418335 554394058 /nfs/dbraw/zinc/39/40/58/554394058.db2.gz TUBNXRNNABLWHN-MTDXEUNCSA-N 0 1 513.558 4.335 40 30 KIEBMN C=CCOc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061958016 554505895 /nfs/dbraw/zinc/50/58/95/554505895.db2.gz DWDPYYVDAOVSMO-XCBLRWGCSA-N 0 1 505.574 4.266 40 30 KIEBMN C=CCOc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061958017 554505770 /nfs/dbraw/zinc/50/57/70/554505770.db2.gz DWDPYYVDAOVSMO-IQNCFFCZSA-N 0 1 505.574 4.266 40 30 KIEBMN C=CCOc1ccc(C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000061958018 554506004 /nfs/dbraw/zinc/50/60/04/554506004.db2.gz DWDPYYVDAOVSMO-GJVGYNRESA-N 0 1 505.574 4.266 40 30 KIEBMN O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc(Br)cc(Br)c1O ZINC000083330304 553677043 /nfs/dbraw/zinc/67/70/43/553677043.db2.gz AERCYVVKNFCGQD-KPSZGOFPSA-N 0 1 501.960 4.455 40 30 KIEBMN COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O ZINC000097939611 553759647 /nfs/dbraw/zinc/75/96/47/553759647.db2.gz WMTXUNDSEIEXRZ-RLJZQAMKSA-N 0 1 540.594 4.454 40 30 KIEBMN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000097939727 553760790 /nfs/dbraw/zinc/76/07/90/553760790.db2.gz GPLUZJYGARNLRQ-QZXAKIBKSA-N 0 1 564.591 4.401 40 30 KIEBMN COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC[C@@H]1CCCO1)[C@H]2c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000097939728 553760812 /nfs/dbraw/zinc/76/08/12/553760812.db2.gz GPLUZJYGARNLRQ-QMALHXIISA-N 0 1 564.591 4.401 40 30 KIEBMN CCOc1cc(C=Nn2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)cc(Br)c1OCC(N)=O ZINC000097980939 553991300 /nfs/dbraw/zinc/99/13/00/553991300.db2.gz YUEJWXYTQSXXMX-YCPBAFNGSA-N 0 1 542.362 4.117 40 30 KIEBMN COC(=O)c1c2c(sc1NC(=O)C(=NNc1ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c1)C(C)=O)CCC2 ZINC000097982629 554003959 /nfs/dbraw/zinc/00/39/59/554003959.db2.gz CMUQRBCHCOYLFJ-JJKYIXSRSA-N 0 1 605.094 4.482 40 30 KIEBMN COc1ccc(NS(=O)(=O)c2cc(N/N=C3/SC(=N)N=C3c3cc(OC)ccc3OC)ccc2OC)cc1 ZINC000097982653 554004399 /nfs/dbraw/zinc/00/43/99/554004399.db2.gz IMFXEACJTIBJLI-ZSTNOFJJSA-N 0 1 555.638 4.418 40 30 KIEBMN CCC1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O ZINC000097983686 554011033 /nfs/dbraw/zinc/01/10/33/554011033.db2.gz PIXBHKPEFIQJEL-SBUZPKSBSA-N 0 1 561.277 4.311 40 30 KIEBMN CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)CC1 ZINC000100153117 554232211 /nfs/dbraw/zinc/23/22/11/554232211.db2.gz MVKLVMOKQYHQQJ-MFKUBSTISA-N 0 1 559.630 4.254 40 30 KIEBMN C=C(C)CN1c2ccccc2[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000100162645 554235572 /nfs/dbraw/zinc/23/55/72/554235572.db2.gz HTPUQDFPACVWLH-OWLPFRGLSA-N 0 1 512.009 4.478 40 30 KIEBMN C=C(C)CN1c2ccccc2[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000100162647 554235567 /nfs/dbraw/zinc/23/55/67/554235567.db2.gz HTPUQDFPACVWLH-AUHTVUCRSA-N 0 1 512.009 4.478 40 30 KIEBMN CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000100175524 554240626 /nfs/dbraw/zinc/24/06/26/554240626.db2.gz ZKAYESNNCTVBQL-BUVRLJJBSA-N 0 1 547.619 4.254 40 30 KIEBMN CCOc1ccc2nc(SCC(=NS(=O)(=O)c3ccc(C)cc3)N3CCN(S(=O)(=O)c4ccc(C)cc4)C3)[nH]c2c1 ZINC000100189908 554244197 /nfs/dbraw/zinc/24/41/97/554244197.db2.gz WRUHNSLLENPEKV-QVTSOHHYSA-N 0 1 613.787 4.422 40 30 KIEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] ZINC000100269159 554268677 /nfs/dbraw/zinc/26/86/77/554268677.db2.gz VBYCGNKNLKVLOO-BUVRLJJBSA-N 0 1 545.603 4.008 40 30 KIEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000100269172 554268589 /nfs/dbraw/zinc/26/85/89/554268589.db2.gz STXFZDQXOQJUON-VUTHCHCSSA-N 0 1 622.689 4.345 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N/c1ccccc1N1CCOCC1 ZINC000100300106 554290655 /nfs/dbraw/zinc/29/06/55/554290655.db2.gz ZOYGJLNXPRYZHH-RGVLZGJSSA-N 0 1 534.135 4.189 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000100317449 554303369 /nfs/dbraw/zinc/30/33/69/554303369.db2.gz LVHSOHSBVNPGMY-SRZZPIQSSA-N 0 1 548.162 4.184 40 30 KIEBMN CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 ZINC000100318944 554303815 /nfs/dbraw/zinc/30/38/15/554303815.db2.gz WOKHJRAQNSBWNU-UFWORHAWSA-N 0 1 565.174 4.185 40 30 KIEBMN NC(=S)Nc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 ZINC000100326018 554310034 /nfs/dbraw/zinc/31/00/34/554310034.db2.gz DKCDFKUAFHZWOI-CNHKJKLMSA-N 0 1 523.137 4.008 40 30 KIEBMN Oc1c(I)cc(I)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000100460493 554397777 /nfs/dbraw/zinc/39/77/77/554397777.db2.gz CQIZCQBGJUKNHA-LSCVHKIXSA-N 0 1 548.147 4.031 40 30 KIEBMN COc1ccc(C2N=NC(=S)N2N=Cc2cc(I)cc(I)c2O)cc1 ZINC000100852456 554492790 /nfs/dbraw/zinc/49/27/90/554492790.db2.gz OZGMCHVCYDDODZ-UWVJOHFNSA-N 0 1 578.173 4.039 40 30 KIEBMN Cc1ccc(C2N=NC(=S)N2N=Cc2cc(I)cc(I)c2O)cc1 ZINC000100858655 554494405 /nfs/dbraw/zinc/49/44/05/554494405.db2.gz CLEYHBWYKFYYAD-UWVJOHFNSA-N 0 1 562.174 4.339 40 30 KIEBMN NS(=O)(=O)c1ccc(NC(=O)C(=NNc2ccc(Cl)c(C(F)(F)F)c2)C(=O)c2ccccc2)cc1 ZINC000100890481 554512047 /nfs/dbraw/zinc/51/20/47/554512047.db2.gz OZCOBDYEAZQKSA-NDZAJKAJSA-N 0 1 524.908 4.296 40 30 KIEBMN CCCCCCCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100896112 554514045 /nfs/dbraw/zinc/51/40/45/554514045.db2.gz SYQYLVKLFPFKMV-OYKKKHCWSA-N 0 1 505.417 4.001 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N/c1ccc(I)cn1 ZINC000100933713 554528247 /nfs/dbraw/zinc/52/82/47/554528247.db2.gz ISXBAQZYMYBSMR-FZSIALSZSA-N 0 1 575.913 4.352 40 30 KIEBMN Oc1c(Br)cc(Br)cc1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 ZINC000100935078 554529226 /nfs/dbraw/zinc/52/92/26/554529226.db2.gz MVMNQSLSUFZJSM-BHGWPJFGSA-N 0 1 567.217 4.268 40 30 KIEBMN CN(C)c1nc(=NN=Cc2cc(Br)cc(I)c2O)nc(NCc2ccccc2)[nH]1 ZINC000101055187 554569257 /nfs/dbraw/zinc/56/92/57/554569257.db2.gz NAMIFQSBVGLJMF-FOKLQQMPSA-N 0 1 568.217 4.068 40 30 KIEBMN FC(F)(F)c1cc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc(C(F)(F)F)c1 ZINC000101087862 554580946 /nfs/dbraw/zinc/58/09/46/554580946.db2.gz IGUODNGMYNJPSL-XAZZYMPDSA-N 0 1 571.482 4.288 40 30 KIEBMN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000101214417 554680782 /nfs/dbraw/zinc/68/07/82/554680782.db2.gz OHEZIUQGVLHLTC-UHFFFAOYSA-N 0 1 569.687 4.146 40 30 KIEBMN O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Br)cc(I)c1O ZINC000101549946 554796442 /nfs/dbraw/zinc/79/64/42/554796442.db2.gz RGBRVAGPEUZXHF-KPSZGOFPSA-N 0 1 548.960 4.297 40 30 KIEBMN COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC(O)=CSc3nc4ccccc4[nH]3)c2c1 ZINC000101980227 554863678 /nfs/dbraw/zinc/86/36/78/554863678.db2.gz WPSPFEFFPGWNKM-UHFFFAOYSA-N 0 1 528.642 4.379 40 30 KIEBMN C=CCOc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102773684 555062289 /nfs/dbraw/zinc/06/22/89/555062289.db2.gz DWDPYYVDAOVSMO-KNWZFJHESA-N 0 1 505.574 4.266 40 30 KIEBMN C=CCOc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102773688 555062241 /nfs/dbraw/zinc/06/22/41/555062241.db2.gz DWDPYYVDAOVSMO-OREYSHIXSA-N 0 1 505.574 4.266 40 30 KIEBMN C=CCOc1ccc(C(=O)[C@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@]23C(=O)Nc2ccccc23)cc1 ZINC000102773690 555062166 /nfs/dbraw/zinc/06/21/66/555062166.db2.gz DWDPYYVDAOVSMO-QKENHZOPSA-N 0 1 505.574 4.266 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N/c1ccc2c(c1)OCCO2 ZINC000102946889 555171919 /nfs/dbraw/zinc/17/19/19/555171919.db2.gz ONMLOOXGMMMUNZ-QGMBQPNBSA-N 0 1 507.065 4.123 40 30 KIEBMN COc1ccc(NS(=O)(=O)c2cc(N/N=C3\SC(=N)N=C3c3cc(OC)ccc3OC)ccc2OC)cc1 ZINC000102949407 555172482 /nfs/dbraw/zinc/17/24/82/555172482.db2.gz IMFXEACJTIBJLI-ZIYCWEQSSA-N 0 1 555.638 4.418 40 30 KIEBMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(C)c1 ZINC000102980440 555187609 /nfs/dbraw/zinc/18/76/09/555187609.db2.gz INJOIKWLTCGAPO-QQTULTPQSA-N 0 1 532.575 4.145 40 30 KIEBMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(C)c1 ZINC000102980444 555187635 /nfs/dbraw/zinc/18/76/35/555187635.db2.gz INJOIKWLTCGAPO-LKUDQCMESA-N 0 1 532.575 4.145 40 30 KIEBMN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1 ZINC000102983463 555189222 /nfs/dbraw/zinc/18/92/22/555189222.db2.gz VDVHIDOSNYVGHB-KEBDBYFISA-N 0 1 550.229 4.302 40 30 KIEBMN O=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000102984282 555190175 /nfs/dbraw/zinc/19/01/75/555190175.db2.gz RZPQQAXYRWTVDR-LSHDLFTRSA-N 0 1 519.879 4.132 40 30 KIEBMN O=C1c2ccc3c4c(ccc(c42)C(=O)N1/N=C/c1cc(I)cc(I)c1O)CC3 ZINC000103754979 555469331 /nfs/dbraw/zinc/46/93/31/555469331.db2.gz LUHYFENZWRNWFG-PGGKNCGUSA-N 0 1 594.146 4.483 40 30 KIEBMN O=C1c2cccc3cccc(c32)C(=O)N1/N=C/c1cc(I)cc(I)c1O ZINC000103759659 555471019 /nfs/dbraw/zinc/47/10/19/555471019.db2.gz JVKUXALZELOYOE-LSFURLLWSA-N 0 1 568.108 4.385 40 30 KIEBMN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 ZINC000103764074 555472428 /nfs/dbraw/zinc/47/24/28/555472428.db2.gz CAAOCFQUCRQTEI-SSDVNMTOSA-N 0 1 530.569 4.357 40 30 KIEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-] ZINC000103767067 555473751 /nfs/dbraw/zinc/47/37/51/555473751.db2.gz DJEDVDNKYZESLG-PCLIKHOPSA-N 0 1 559.630 4.398 40 30 KIEBMN C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 ZINC000103767116 555473711 /nfs/dbraw/zinc/47/37/11/555473711.db2.gz JQGRHQWKBSEMAL-PCLIKHOPSA-N 0 1 557.614 4.196 40 30 KIEBMN COc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)c(OC)c1 ZINC000103780974 555476294 /nfs/dbraw/zinc/47/62/94/555476294.db2.gz SHWOIJHIQIIKFC-YDZHTSKRSA-N 0 1 522.586 4.410 40 30 KIEBMN Fc1ccc(Nc2nc(=NN=Cc3ccc(-c4ccc(-n5cnnn5)cc4)o3)nc(N3CCCCC3)[nH]2)cc1 ZINC000103785560 555477518 /nfs/dbraw/zinc/47/75/18/555477518.db2.gz MQYSONOSDIKCHN-LQKURTRISA-N 0 1 525.552 4.426 40 30 KIEBMN N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000103851625 571365019 /nfs/dbraw/zinc/36/50/19/571365019.db2.gz SEMJPZRPNHOXDS-YRNVUSSQSA-N 0 1 539.180 4.084 40 30 KIEBMN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000103851630 571364899 /nfs/dbraw/zinc/36/48/99/571364899.db2.gz IUGHQIWZYKUTFP-XYOKQWHBSA-N 0 1 538.192 4.194 40 30 KIEBMN C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000103851768 571365137 /nfs/dbraw/zinc/36/51/37/571365137.db2.gz UUBQTIYWYUJJDC-XYOKQWHBSA-N 0 1 585.192 4.036 40 30 KIEBMN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000103852730 571365614 /nfs/dbraw/zinc/36/56/14/571365614.db2.gz UUFYUHOPRXVFBI-GXDHUFHOSA-N 0 1 552.365 4.225 40 30 KIEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)OCC ZINC000103852973 571365826 /nfs/dbraw/zinc/36/58/26/571365826.db2.gz ORRYIKMZGSAOLJ-LFIBNONCSA-N 0 1 547.402 4.090 40 30 KIEBMN C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000103860252 571367448 /nfs/dbraw/zinc/36/74/48/571367448.db2.gz HKGPNSXDZYTCML-DHDCSXOGSA-N 0 1 599.244 4.458 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000104099004 571373733 /nfs/dbraw/zinc/37/37/33/571373733.db2.gz ZZMWJKXFMGBBPT-NKVSQWTQSA-N 0 1 581.261 4.368 40 30 KIEBMN O=C1C(=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1 ZINC000104194039 571376610 /nfs/dbraw/zinc/37/66/10/571376610.db2.gz KYWBWBIBTZPDNV-PKAZHMFMSA-N 0 1 517.592 4.257 40 30 KIEBMN O=C1C(=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1 ZINC000104194043 571376527 /nfs/dbraw/zinc/37/65/27/571376527.db2.gz KYWBWBIBTZPDNV-WPWMEQJKSA-N 0 1 517.592 4.257 40 30 KIEBMN CCC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)[P@](=O)(N=c1sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)CC)OC ZINC000104816619 571386451 /nfs/dbraw/zinc/38/64/51/571386451.db2.gz OBZAISGWJQPYKK-WVISPNHJSA-N 0 1 575.500 4.488 40 30 KIEBMN CCC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)[P@@](=O)(N=c1sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)CC)OC ZINC000104816624 571386442 /nfs/dbraw/zinc/38/64/42/571386442.db2.gz OBZAISGWJQPYKK-SKFQHAOQSA-N 0 1 575.500 4.488 40 30 KIEBMN O=c1c2c3c(sc2ncn1/N=C/c1cc(Br)cc(I)c1O)CCCC3 ZINC000105518045 571407316 /nfs/dbraw/zinc/40/73/16/571407316.db2.gz RMPKUOJSMOVGGZ-QPSGOUHRSA-N 0 1 530.185 4.292 40 30 KIEBMN O=c1c2c3c(sc2ncn1/N=C/c1cc(I)cc(I)c1O)CCCC3 ZINC000105518049 571407287 /nfs/dbraw/zinc/40/72/87/571407287.db2.gz ZMSRGKMFNLPAOI-QPSGOUHRSA-N 0 1 577.185 4.134 40 30 KIEBMN C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1)S(C)(=O)=O ZINC000109612826 571429517 /nfs/dbraw/zinc/42/95/17/571429517.db2.gz MXVGRDUTSWPQCI-UHFFFAOYSA-N 0 1 529.640 4.009 40 30 KIEBMN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1 ZINC000150401667 571478339 /nfs/dbraw/zinc/47/83/39/571478339.db2.gz VLJDWXBEEJBTOX-IIELIFRRSA-N 0 1 644.736 4.103 40 30 KIEBMN CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C1 ZINC000150401674 571478359 /nfs/dbraw/zinc/47/83/59/571478359.db2.gz VLJDWXBEEJBTOX-CGKHLXHRSA-N 0 1 644.736 4.103 40 30 KIEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1[N+](=O)[O-] ZINC000150451746 571503026 /nfs/dbraw/zinc/50/30/26/571503026.db2.gz NKXGEJOUSOEIPD-RDRPBHBLSA-N 0 1 667.686 4.253 40 30 KIEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-] ZINC000150451756 571502995 /nfs/dbraw/zinc/50/29/95/571502995.db2.gz CYVSNGVMVHXMTR-KBVAKVRCSA-N 0 1 680.725 4.069 40 30 KIEBMN Cn1ccnc1Sc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000150451761 571503050 /nfs/dbraw/zinc/50/30/50/571503050.db2.gz OVSREIUNRPPZJH-NDZAJKAJSA-N 0 1 636.716 4.340 40 30 KIEBMN C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I ZINC000150662912 571528015 /nfs/dbraw/zinc/52/80/15/571528015.db2.gz RWPYOMVELDLZTD-XYOKQWHBSA-N 0 1 634.208 4.431 40 30 KIEBMN O=[N+]([O-])c1ccc(N=NCc2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(CCO)CC2)c1 ZINC000163528255 571536412 /nfs/dbraw/zinc/53/64/12/571536412.db2.gz VBHUIFWANMSUPT-WPWMEQJKSA-N 0 1 643.729 4.009 40 30 KIEBMN Oc1c(I)cc(I)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000169423009 571553405 /nfs/dbraw/zinc/55/34/05/571553405.db2.gz ZAOUFZHILKLEMJ-RGVLZGJSSA-N 0 1 534.135 4.189 40 30 KIEBMN CN(C)CCNc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329020386 572149371 /nfs/dbraw/zinc/14/93/71/572149371.db2.gz OBYPRRAYEBPRQI-UHFFFAOYSA-N 0 1 504.410 5.011 40 30 KIEBMN C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)cc(Cl)c4O)c(=O)n32)cc1 ZINC000408852552 195493332 /nfs/dbraw/zinc/49/33/32/195493332.db2.gz TZJQPPBKGOLBRU-ZRELAVNMSA-N 0 1 545.444 4.376 40 30 KIEBMN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1Br ZINC000409374039 1064277651 /nfs/dbraw/zinc/27/76/51/1064277651.db2.gz YBYIFRKIQDJOMX-VXLYETTFSA-N 0 1 506.312 4.155 40 30 KIEBMN