smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Br)cc(Br)cc1C=NN=c1[nH]c2ccccc2[nH]1 ZINC000051012106 526322426 /nfs/dbraw/zinc/32/24/26/526322426.db2.gz GZJNJERKZOBKPS-IDUWFGFVSA-N 0 2 410.069 4.240 40 30 HIEBLN Oc1c(Br)cc(Br)cc1C=NNc1nc2ccccc2[nH]1 ZINC000051012106 526322432 /nfs/dbraw/zinc/32/24/32/526322432.db2.gz GZJNJERKZOBKPS-IDUWFGFVSA-N 0 2 410.069 4.240 40 30 HIEBLN O=C(C[C@@H]1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc(Cl)cc1 ZINC000016739618 558803135 /nfs/dbraw/zinc/80/31/35/558803135.db2.gz CMTKCRQZRPSHDT-CTJICSLTSA-N 0 2 406.294 4.188 40 30 HIEBLN O=C(CC1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc(Cl)cc1 ZINC000016739618 558803138 /nfs/dbraw/zinc/80/31/38/558803138.db2.gz CMTKCRQZRPSHDT-CTJICSLTSA-N 0 2 406.294 4.188 40 30 HIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC ZINC000408768853 560638823 /nfs/dbraw/zinc/63/88/23/560638823.db2.gz KHLBIHPMDBVNEA-XSFVSMFZSA-N 0 2 404.466 4.097 40 30 HIEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1Cl ZINC000408877518 560649488 /nfs/dbraw/zinc/64/94/88/560649488.db2.gz WOQKCQBBJXLORX-VBKFSLOCSA-N 0 2 410.857 4.134 40 30 HIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC ZINC000408981753 560661023 /nfs/dbraw/zinc/66/10/23/560661023.db2.gz BIJXYKSJRCSFKI-BOPFTXTBSA-N 0 2 410.857 4.052 40 30 HIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OC ZINC000059135571 568701246 /nfs/dbraw/zinc/70/12/46/568701246.db2.gz PDVMQWYYLBIIQV-GZTJUZNOSA-N 0 2 410.401 4.078 40 30 HIEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1 ZINC000101650448 569015151 /nfs/dbraw/zinc/01/51/51/569015151.db2.gz CCJVDCJMCPMIME-IHIJCHFRSA-N 0 2 405.882 4.378 40 30 HIEBLN Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1 ZINC000101650448 569015152 /nfs/dbraw/zinc/01/51/52/569015152.db2.gz CCJVDCJMCPMIME-IHIJCHFRSA-N 0 2 405.882 4.378 40 30 HIEBLN CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OCC ZINC000033665267 569362401 /nfs/dbraw/zinc/36/24/01/569362401.db2.gz MZMDRKHRUSMYAP-IBLJXFIWSA-N 0 2 403.529 4.316 40 30 HIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OC(C)C)c(OC)c3)SC2=N)s1 ZINC000033899652 569362469 /nfs/dbraw/zinc/36/24/69/569362469.db2.gz ALMXJMVKDMJWNK-OFDIPOHZSA-N 0 2 403.529 4.314 40 30 HIEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000006891569 557729013 /nfs/dbraw/zinc/72/90/13/557729013.db2.gz WRXYINDNZXGROE-GOTYSUTNSA-N 0 2 415.490 4.205 40 30 HIEBLN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000006891569 557729017 /nfs/dbraw/zinc/72/90/17/557729017.db2.gz WRXYINDNZXGROE-GOTYSUTNSA-N 0 2 415.490 4.205 40 30 HIEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cccc([N+](=O)[O-])c2O)cc1 ZINC000016920303 558809178 /nfs/dbraw/zinc/80/91/78/558809178.db2.gz UBRDMOCDVXLYGB-BKUYFWCQSA-N 0 2 411.439 4.160 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O ZINC000408811120 560644087 /nfs/dbraw/zinc/64/40/87/560644087.db2.gz KEJHGPPZHFCSRJ-QGOAFFKASA-N 0 2 410.857 4.134 40 30 HIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000408903639 560652428 /nfs/dbraw/zinc/65/24/28/560652428.db2.gz VGHUAQHSKXRPQL-XSFVSMFZSA-N 0 2 416.408 4.210 40 30 HIEBLN O=[N+]([O-])c1ccc(O)c(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)c1 ZINC000409034536 560668703 /nfs/dbraw/zinc/66/87/03/560668703.db2.gz ODXPAWLHFVULET-HCDFXORVSA-N 0 2 415.221 4.274 40 30 HIEBLN COc1ccccc1/N=C1\SC(CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000057481224 524328788 /nfs/dbraw/zinc/32/87/88/524328788.db2.gz HZNRQHRJHZWKNP-KYAFNBKBSA-N 0 2 411.527 4.211 40 30 HIEBLN COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000057481224 524328808 /nfs/dbraw/zinc/32/88/08/524328808.db2.gz HZNRQHRJHZWKNP-KYAFNBKBSA-N 0 2 411.527 4.211 40 30 HIEBLN Cn1c2ccccc2[nH]c1=NN=Cc1cc(Br)cc(Br)c1O ZINC000408657788 557640968 /nfs/dbraw/zinc/64/09/68/557640968.db2.gz NOMRIQNBJXSAJZ-QGMBQPNBSA-N 0 2 424.096 4.250 40 30 HIEBLN Cn1c2ccccc2nc1NN=Cc1cc(Br)cc(Br)c1O ZINC000408657788 557640969 /nfs/dbraw/zinc/64/09/69/557640969.db2.gz NOMRIQNBJXSAJZ-QGMBQPNBSA-N 0 2 424.096 4.250 40 30 HIEBLN Cc1cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c(O)c([N+](=O)[O-])c1 ZINC000006275714 557697406 /nfs/dbraw/zinc/69/74/06/557697406.db2.gz HBZBTNXUGQNDLD-FOKLQQMPSA-N 0 2 409.364 4.215 40 30 HIEBLN C/C(=N\O)C(=O)c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 ZINC000006317232 557699138 /nfs/dbraw/zinc/69/91/38/557699138.db2.gz DAPVDQLKGCZLLJ-BUVRLJJBSA-N 0 2 403.390 4.158 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1CC=C ZINC000408786903 560641768 /nfs/dbraw/zinc/64/17/68/560641768.db2.gz XFJXPPFPLNLRTC-RCCKNPSSSA-N 0 2 416.477 4.263 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000408803953 560643099 /nfs/dbraw/zinc/64/30/99/560643099.db2.gz VCTLVRUMTCDHNB-SFQUDFHCSA-N 0 2 410.857 4.134 40 30 HIEBLN O=C1ON=C(c2ccccc2)/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000409090174 560675164 /nfs/dbraw/zinc/67/51/64/560675164.db2.gz LXMMMPRCQFLHTC-WDZFZDKYSA-N 0 2 423.060 4.262 40 30 HIEBLN CCn1c2ccccc2c(O)c(C(C)=NC2=C(C)N(C)[C@@H](c3ccccc3)C2=O)c1=O ZINC000103541926 569048597 /nfs/dbraw/zinc/04/85/97/569048597.db2.gz LBFJXSXFWMBDJT-WGLQLPMYSA-N 0 2 415.493 4.023 40 30 HIEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408535761 557333864 /nfs/dbraw/zinc/33/38/64/557333864.db2.gz ORGFSJJYFQWUBT-GFCCVEGCSA-N 0 2 410.644 4.248 40 30 HIEBLN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc1 ZINC000408756593 557818366 /nfs/dbraw/zinc/81/83/66/557818366.db2.gz WOTHJIBKBHQTBH-NVNXTCNLSA-N 0 2 403.847 4.408 40 30 HIEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1CC=C ZINC000408985137 560661500 /nfs/dbraw/zinc/66/15/00/560661500.db2.gz VRSZQZQBOARONL-PGMHBOJBSA-N 0 2 416.477 4.209 40 30 HIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OC(C)C)c(OC)c3)SC2=N)s1 ZINC000138280436 569363060 /nfs/dbraw/zinc/36/30/60/569363060.db2.gz ALMXJMVKDMJWNK-USPXZXIHSA-N 0 2 403.529 4.314 40 30 HIEBLN O=[N+]([O-])c1ccccc1N=NCc1cc(Br)cc(Br)c1O ZINC000021487048 527402346 /nfs/dbraw/zinc/40/23/46/527402346.db2.gz BRPJFEHAVVYVQB-FRKPEAEDSA-N 0 2 415.041 4.271 40 30 HIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(I)cc2Cl)c1 ZINC000006862950 557727452 /nfs/dbraw/zinc/72/74/52/557727452.db2.gz LOAGTGHTIXQVNU-FRKPEAEDSA-N 0 2 402.575 4.309 40 30 HIEBLN O=C1/C(=C/C=C/c2ccccc2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000016672967 558798673 /nfs/dbraw/zinc/79/86/73/558798673.db2.gz YTZBZUPUTFFVTJ-ZREIRUPISA-N 0 2 411.464 4.092 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000408805785 560643396 /nfs/dbraw/zinc/64/33/96/560643396.db2.gz LPLDTEZHJXMKRI-SFQUDFHCSA-N 0 2 410.857 4.188 40 30 HIEBLN C=CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135291 568701092 /nfs/dbraw/zinc/70/10/92/568701092.db2.gz MNXRVVCHKHVVOQ-SFQUDFHCSA-N 0 2 410.401 4.296 40 30 HIEBLN C=CCN1C(=O)/C(=C\c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)SC1=S ZINC000059417914 568705778 /nfs/dbraw/zinc/70/57/78/568705778.db2.gz GSSNCIVAKKGPSW-SFQUDFHCSA-N 0 2 412.492 4.278 40 30 HIEBLN C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000010009747 568987584 /nfs/dbraw/zinc/98/75/84/568987584.db2.gz MFNRDHICAMYWIO-UHFFFAOYSA-N 0 2 414.508 4.366 40 30 HIEBLN CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OCC ZINC000137689745 569363090 /nfs/dbraw/zinc/36/30/90/569363090.db2.gz MZMDRKHRUSMYAP-KZEIVDJJSA-N 0 2 403.529 4.316 40 30 HIEBLN N#Cc1c(N)nc2c(c1-c1cc(Br)cc(Br)c1O)CCCC2 ZINC000408980228 571310893 /nfs/dbraw/zinc/31/08/93/571310893.db2.gz PYTDYAQREOQGGS-UHFFFAOYSA-N 0 2 423.108 4.312 40 30 HIEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408536585 557341335 /nfs/dbraw/zinc/34/13/35/557341335.db2.gz SDUSXZJAACELHL-CQSZACIVSA-N 0 2 410.644 4.248 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000408800510 560642303 /nfs/dbraw/zinc/64/23/03/560642303.db2.gz NGRRMTONQFBVCF-XNTDXEJSSA-N 0 2 417.248 4.225 40 30 HIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1 ZINC000100628240 560725688 /nfs/dbraw/zinc/72/56/88/560725688.db2.gz MGPSGFSZXKPCLB-MLVIZHJXSA-N 0 2 410.524 4.195 40 30 HIEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1 ZINC000100628240 560725690 /nfs/dbraw/zinc/72/56/90/560725690.db2.gz MGPSGFSZXKPCLB-MLVIZHJXSA-N 0 2 410.524 4.195 40 30 HIEBLN CCc1nnc(C2=C(O)C(=Cc3cc(OC)c(OC)cc3Cl)SC2=N)s1 ZINC000137565028 569363078 /nfs/dbraw/zinc/36/30/78/569363078.db2.gz KMLBMEDTHOKBTI-HQKXLMHDSA-N 0 2 409.920 4.189 40 30 HIEBLN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000033599359 520890979 /nfs/dbraw/zinc/89/09/79/520890979.db2.gz VLTZBCSODGHKBY-UXHICEINSA-N 0 2 421.298 4.231 40 30 HIEBLN COc1ccc([C@@H](Cc2ccccc2)N(C)C(O)=NS(=O)(=O)c2ccccc2)cc1 ZINC000008828130 557811075 /nfs/dbraw/zinc/81/10/75/557811075.db2.gz CYVXRZGRCLSCNF-JOCHJYFZSA-N 0 2 424.522 4.214 40 30 HIEBLN O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4Cl)cc([N+](=O)[O-])c3O)cc2[nH]1 ZINC000016450164 558792275 /nfs/dbraw/zinc/79/22/75/558792275.db2.gz XEXJXZVJMTYFPQ-FOKLQQMPSA-N 0 2 422.828 4.465 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1Cl ZINC000408810387 560644005 /nfs/dbraw/zinc/64/40/05/560644005.db2.gz PJEKXDKGLUSPGH-LFIBNONCSA-N 0 2 410.857 4.188 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O ZINC000408811706 560644076 /nfs/dbraw/zinc/64/40/76/560644076.db2.gz OENBCPHFFXNSRM-RCCKNPSSSA-N 0 2 424.456 4.135 40 30 HIEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(I)cc2Cl)c1O ZINC000006861740 557727465 /nfs/dbraw/zinc/72/74/65/557727465.db2.gz JGDGRPZFMLGHHF-FRKPEAEDSA-N 0 2 402.575 4.309 40 30 HIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OC)c(Br)c3)SC2=N)s1 ZINC000136327191 559290336 /nfs/dbraw/zinc/29/03/36/559290336.db2.gz QQVMFUIIOMMBEK-YKWRUIJSSA-N 0 2 424.345 4.289 40 30 HIEBLN C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000409045096 560669321 /nfs/dbraw/zinc/66/93/21/560669321.db2.gz HQLNLJCXYBRFMT-XNTDXEJSSA-N 0 2 417.248 4.225 40 30 HIEBLN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3O)S2)c1 ZINC000059426851 568706432 /nfs/dbraw/zinc/70/64/32/568706432.db2.gz DXZDVHXZNCWWPM-VIZOYTHASA-N 0 2 403.847 4.462 40 30 HIEBLN N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(O)=C1c1nccs1 ZINC000108276706 569362920 /nfs/dbraw/zinc/36/29/20/569362920.db2.gz UFFXDYDNMFTRNB-QCZGZWRVSA-N 0 2 409.286 4.052 40 30 HIEBLN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000101574167 520890888 /nfs/dbraw/zinc/89/08/88/520890888.db2.gz VLTZBCSODGHKBY-PMACEKPBSA-N 0 2 421.298 4.231 40 30 HIEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1 ZINC000100628236 524606906 /nfs/dbraw/zinc/60/69/06/524606906.db2.gz UZXDHVPZIYSCSZ-MLVIZHJXSA-N 0 2 410.524 4.195 40 30 HIEBLN Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1 ZINC000100628236 524606931 /nfs/dbraw/zinc/60/69/31/524606931.db2.gz UZXDHVPZIYSCSZ-MLVIZHJXSA-N 0 2 410.524 4.195 40 30 HIEBLN COc1c2occc2c(OC)c(C(=O)C(=NNc2cccc(Cl)c2)C(C)=O)c1O ZINC000016958746 558810389 /nfs/dbraw/zinc/81/03/89/558810389.db2.gz PRSJHWCESHTWJE-HZHRSRAPSA-N 0 2 416.817 4.049 40 30 HIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1O ZINC000059135600 568701084 /nfs/dbraw/zinc/70/10/84/568701084.db2.gz NHZIKALQKPLQJF-GZTJUZNOSA-N 0 2 410.401 4.165 40 30 HIEBLN C=CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000006304054 568967436 /nfs/dbraw/zinc/96/74/36/568967436.db2.gz JKKCKDBGPCYAOJ-PDGQHHTCSA-N 0 2 405.841 4.147 40 30 HIEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C2CC2)cc1 ZINC000096400510 569049540 /nfs/dbraw/zinc/04/95/40/569049540.db2.gz SURRFOVRNHQOHS-SMIQVMJNSA-N 0 2 423.538 4.435 40 30 HIEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2c(Br)cc(O)cc2Br)c1 ZINC000038162396 569362600 /nfs/dbraw/zinc/36/26/00/569362600.db2.gz LQLMIDNSZFGTJZ-OMCISZLKSA-N 0 2 416.025 4.282 40 30 HIEBLN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000032115465 527331599 /nfs/dbraw/zinc/33/15/99/527331599.db2.gz UGSOZNUUHWVBKD-KOEQRZSOSA-N 0 2 417.465 4.478 40 30 HIEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408535765 557333779 /nfs/dbraw/zinc/33/37/79/557333779.db2.gz ORGFSJJYFQWUBT-LBPRGKRZSA-N 0 2 410.644 4.248 40 30 HIEBLN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc1 ZINC000408743371 557809934 /nfs/dbraw/zinc/80/99/34/557809934.db2.gz WCBFDHPDRHCOCH-NVNXTCNLSA-N 0 2 419.846 4.244 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccccc2C)C(=O)N1C ZINC000004574961 560607763 /nfs/dbraw/zinc/60/77/63/560607763.db2.gz BDMYNWMSKJWWTI-OLRQPGBRSA-N 0 2 417.918 4.247 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2C)C(=O)N1C ZINC000004574961 560607765 /nfs/dbraw/zinc/60/77/65/560607765.db2.gz BDMYNWMSKJWWTI-OLRQPGBRSA-N 0 2 417.918 4.247 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O ZINC000408800055 560642253 /nfs/dbraw/zinc/64/22/53/560642253.db2.gz JXDSMHUFUVGBGD-SFQUDFHCSA-N 0 2 410.857 4.188 40 30 HIEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1 ZINC000408896681 560650818 /nfs/dbraw/zinc/65/08/18/560650818.db2.gz HHZUHQBIOLPHDU-PGMHBOJBSA-N 0 2 420.465 4.097 40 30 HIEBLN O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000408964378 560658894 /nfs/dbraw/zinc/65/88/94/560658894.db2.gz RECUQIWZJCLURK-KPKJPENVSA-N 0 2 410.238 4.499 40 30 HIEBLN CCn1c2ccccc2c(O)c(C(C)=NC2=C(C)N(C)[C@H](c3ccccc3)C2=O)c1=O ZINC000101629458 569014580 /nfs/dbraw/zinc/01/45/80/569014580.db2.gz LBFJXSXFWMBDJT-QVGKIPNLSA-N 0 2 415.493 4.023 40 30 HIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1 ZINC000101650462 569015164 /nfs/dbraw/zinc/01/51/64/569015164.db2.gz UEPGNUWXIWKGTL-CULCSUMMSA-N 0 2 405.882 4.378 40 30 HIEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1 ZINC000101650462 569015165 /nfs/dbraw/zinc/01/51/65/569015165.db2.gz UEPGNUWXIWKGTL-CULCSUMMSA-N 0 2 405.882 4.378 40 30 HIEBLN C=CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000017092018 569016922 /nfs/dbraw/zinc/01/69/22/569016922.db2.gz BCNBFXSPLFMQRO-WQRHYEAKSA-N 0 2 419.868 4.456 40 30 HIEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C2CC2)cc1 ZINC000096400509 569049541 /nfs/dbraw/zinc/04/95/41/569049541.db2.gz SURRFOVRNHQOHS-FYTMPNSFSA-N 0 2 423.538 4.435 40 30 HIEBLN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Br)c1O ZINC000137892909 569363104 /nfs/dbraw/zinc/36/31/04/569363104.db2.gz QYQGDMLNPRUDLL-QRIYPMNQSA-N 0 2 411.302 4.038 40 30 HIEBLN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(Cl)c1 ZINC000408794587 560641991 /nfs/dbraw/zinc/64/19/91/560641991.db2.gz SPJVOBYRPHZXKV-MRXNPFEDSA-N 0 2 416.260 4.440 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O ZINC000408802045 560642528 /nfs/dbraw/zinc/64/25/28/560642528.db2.gz CHCGEARLNANJAF-RCCKNPSSSA-N 0 2 424.456 4.135 40 30 HIEBLN C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000408815224 560645199 /nfs/dbraw/zinc/64/51/99/560645199.db2.gz USVVTSCBGHYERA-KGENOOAVSA-N 0 2 413.477 4.419 40 30 HIEBLN COc1ccccc1/N=C1\SC(CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000057481222 568493479 /nfs/dbraw/zinc/49/34/79/568493479.db2.gz HZNRQHRJHZWKNP-LINNUKDLSA-N 0 2 411.527 4.211 40 30 HIEBLN COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000057481222 568493481 /nfs/dbraw/zinc/49/34/81/568493481.db2.gz HZNRQHRJHZWKNP-LINNUKDLSA-N 0 2 411.527 4.211 40 30 HIEBLN C=CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000059861674 568709569 /nfs/dbraw/zinc/70/95/69/568709569.db2.gz LCDBGTZXRAQVDJ-SFQUDFHCSA-N 0 2 406.438 4.384 40 30 HIEBLN Cc1[nH]c2ccccc2c1C(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000017081876 569273136 /nfs/dbraw/zinc/27/31/36/569273136.db2.gz AKDXHPBUAGTWOC-UHFFFAOYSA-N 0 2 400.463 4.486 40 30 HIEBLN COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(O)c([N+](=O)[O-])c2)ccc1O ZINC000034105422 521907176 /nfs/dbraw/zinc/90/71/76/521907176.db2.gz BHDIERXOFSTGDJ-WSDLNYQXSA-N 0 2 404.382 4.080 40 30 HIEBLN CCc1cccc(CC)c1NC(=O)C(C#N)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000001624014 557276830 /nfs/dbraw/zinc/27/68/30/557276830.db2.gz CEPOONXTYNXFSS-QGZVFWFLSA-N 0 2 406.869 4.462 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O ZINC000408872087 560649107 /nfs/dbraw/zinc/64/91/07/560649107.db2.gz KFLWSWKKRGHUDC-LGMDPLHJSA-N 0 2 410.857 4.134 40 30 HIEBLN C=CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000409097278 560675948 /nfs/dbraw/zinc/67/59/48/560675948.db2.gz GFEMYLKQNFKCKI-UXBLZVDNSA-N 0 2 419.094 4.140 40 30 HIEBLN CC1(C)[C@@H]2CC[C@@]1(C)C(=NN=C1NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S1)C2 ZINC000006606272 568456429 /nfs/dbraw/zinc/45/64/29/568456429.db2.gz IQUGJIVYYGPFAC-RPAKWDEQSA-N 0 2 401.507 4.188 40 30 HIEBLN CC1(C)[C@@H]2CC[C@@]1(C)C(=NN=C1NC(=O)C(CC(=O)c3ccc(F)cc3)S1)C2 ZINC000006606272 568456431 /nfs/dbraw/zinc/45/64/31/568456431.db2.gz IQUGJIVYYGPFAC-RPAKWDEQSA-N 0 2 401.507 4.188 40 30 HIEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000004809347 557599732 /nfs/dbraw/zinc/59/97/32/557599732.db2.gz UBRDMOCDVXLYGB-FYJGNVAPSA-N 0 2 411.439 4.160 40 30 HIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408798912 560642228 /nfs/dbraw/zinc/64/22/28/560642228.db2.gz GJPFTPNJETUKFT-RCCKNPSSSA-N 0 2 412.445 4.379 40 30 HIEBLN N#CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000108930698 569362923 /nfs/dbraw/zinc/36/29/23/569362923.db2.gz CRJYVFRNSGMKBR-OSJICMBPSA-N 0 2 420.313 4.226 40 30 HIEBLN N#CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1Br ZINC000137703413 569363049 /nfs/dbraw/zinc/36/30/49/569363049.db2.gz CRJYVFRNSGMKBR-GKUHGLMJSA-N 0 2 420.313 4.226 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000408802717 560642846 /nfs/dbraw/zinc/64/28/46/560642846.db2.gz GMWBVGCHGHAWSG-GZTJUZNOSA-N 0 2 410.857 4.188 40 30 HIEBLN Oc1c(Br)cc(C=NNc2nc3ccccc3[nH]2)cc1Br ZINC000012967308 560789774 /nfs/dbraw/zinc/78/97/74/560789774.db2.gz YWSBCYUIYHNUDL-REZTVBANSA-N 0 2 410.069 4.240 40 30 HIEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1 ZINC000101650454 569015131 /nfs/dbraw/zinc/01/51/31/569015131.db2.gz CCJVDCJMCPMIME-CULCSUMMSA-N 0 2 405.882 4.378 40 30 HIEBLN Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c1 ZINC000101650454 569015132 /nfs/dbraw/zinc/01/51/32/569015132.db2.gz CCJVDCJMCPMIME-CULCSUMMSA-N 0 2 405.882 4.378 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000408808971 560643753 /nfs/dbraw/zinc/64/37/53/560643753.db2.gz GYPHMZHGXTZISP-XNTDXEJSSA-N 0 2 417.248 4.225 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000408811050 560644102 /nfs/dbraw/zinc/64/41/02/560644102.db2.gz JYPBIMBPBIUVTP-OQLLNIDSSA-N 0 2 417.248 4.225 40 30 HIEBLN CCc1nnc(C2=C(O)C(=Cc3cc(OC)c(OC)cc3Cl)SC2=N)s1 ZINC000033869141 569362465 /nfs/dbraw/zinc/36/24/65/569362465.db2.gz KMLBMEDTHOKBTI-HNLZMFCHSA-N 0 2 409.920 4.189 40 30 HIEBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1C ZINC000409019732 569386392 /nfs/dbraw/zinc/38/63/92/569386392.db2.gz XJOWKZYQWPOGSE-XDHOZWIPSA-N 0 2 411.417 4.102 40 30 HIEBLN C=CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc1OC ZINC000137281021 559291322 /nfs/dbraw/zinc/29/13/22/559291322.db2.gz VQUWGDQQCUALQB-KZEIVDJJSA-N 0 2 401.513 4.092 40 30 HIEBLN Cc1ccc(NC(=O)CC2S/C(=N/N=C3\C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000010131255 569395285 /nfs/dbraw/zinc/39/52/85/569395285.db2.gz JCIGLNNBGVGJTH-MWLXCUSJSA-N 0 2 412.559 4.113 40 30 HIEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000010131255 569395286 /nfs/dbraw/zinc/39/52/86/569395286.db2.gz JCIGLNNBGVGJTH-MWLXCUSJSA-N 0 2 412.559 4.113 40 30 HIEBLN Cn1c2ccccc2nc1NN=Cc1cc(Br)c(O)c(Br)c1 ZINC000408656381 557639615 /nfs/dbraw/zinc/63/96/15/557639615.db2.gz MAHVUYBBAHXTDK-QGMBQPNBSA-N 0 2 424.096 4.250 40 30 HIEBLN O=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000104189990 559158791 /nfs/dbraw/zinc/15/87/91/559158791.db2.gz OWKHRTDJLWTWRF-UHFFFAOYSA-N 0 2 410.641 4.474 40 30 HIEBLN N#CCc1ccc(NC(=O)c2cc(Br)cc(Br)c2O)cc1 ZINC000000828289 559281666 /nfs/dbraw/zinc/28/16/66/559281666.db2.gz SWKHEOAGVSIPIR-UHFFFAOYSA-N 0 2 410.065 4.236 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408807209 560642690 /nfs/dbraw/zinc/64/26/90/560642690.db2.gz GMXRBKCEQBLZNO-SDNWHVSQSA-N 0 2 417.248 4.225 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408812934 560643536 /nfs/dbraw/zinc/64/35/36/560643536.db2.gz XQPDAMIMBLZWII-LFIBNONCSA-N 0 2 417.248 4.225 40 30 HIEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc(Cl)c1O ZINC000106599186 569362703 /nfs/dbraw/zinc/36/27/03/569362703.db2.gz RUHFLCHRFRFXJL-KHRYYQJGSA-N 0 2 409.920 4.276 40 30 HIEBLN Cc1ccc(NC(=O)CC2S/C(=N/N=C3\C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000010131252 569395334 /nfs/dbraw/zinc/39/53/34/569395334.db2.gz JCIGLNNBGVGJTH-KNDMVVNHSA-N 0 2 412.559 4.113 40 30 HIEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C[C@H]4CC[C@]3(C)C4(C)C)NC2=O)cc1 ZINC000010131252 569395336 /nfs/dbraw/zinc/39/53/36/569395336.db2.gz JCIGLNNBGVGJTH-KNDMVVNHSA-N 0 2 412.559 4.113 40 30 HIEBLN O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Cl)cc(Cl)c1O ZINC000036617183 527088898 /nfs/dbraw/zinc/08/88/98/527088898.db2.gz IOYBUPPWLLSEMO-KPSZGOFPSA-N 0 2 413.058 4.237 40 30 HIEBLN CC1(C)[C@H]2CC[C@]1(C)C(=NN=C1NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S1)C2 ZINC000006257800 559115199 /nfs/dbraw/zinc/11/51/99/559115199.db2.gz IQUGJIVYYGPFAC-FIPDDVKNSA-N 0 2 401.507 4.188 40 30 HIEBLN CC1(C)[C@H]2CC[C@]1(C)C(=NN=C1NC(=O)C(CC(=O)c3ccc(F)cc3)S1)C2 ZINC000006257800 559115200 /nfs/dbraw/zinc/11/52/00/559115200.db2.gz IQUGJIVYYGPFAC-FIPDDVKNSA-N 0 2 401.507 4.188 40 30 HIEBLN C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000408775676 560639432 /nfs/dbraw/zinc/63/94/32/560639432.db2.gz RECDCIPREICTSA-CPNJWEJPSA-N 0 2 419.868 4.456 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000408796912 560642015 /nfs/dbraw/zinc/64/20/15/560642015.db2.gz FDCNYAGQTYRDQD-RCCKNPSSSA-N 0 2 424.456 4.135 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CC=C ZINC000408843253 560646733 /nfs/dbraw/zinc/64/67/33/560646733.db2.gz FCNBRCILQLVFMG-RCCKNPSSSA-N 0 2 416.477 4.263 40 30 HIEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000100815837 568733182 /nfs/dbraw/zinc/73/31/82/568733182.db2.gz PBJXQBWHPFNLPH-FYJGNVAPSA-N 0 2 411.439 4.160 40 30 HIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1 ZINC000101650456 569015186 /nfs/dbraw/zinc/01/51/86/569015186.db2.gz UEPGNUWXIWKGTL-IHIJCHFRSA-N 0 2 405.882 4.378 40 30 HIEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)cc1 ZINC000101650456 569015187 /nfs/dbraw/zinc/01/51/87/569015187.db2.gz UEPGNUWXIWKGTL-IHIJCHFRSA-N 0 2 405.882 4.378 40 30 HIEBLN N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000409024841 569386398 /nfs/dbraw/zinc/38/63/98/569386398.db2.gz XROOIWVNBMUHDL-WOJGMQOQSA-N 0 2 417.808 4.138 40 30 HIEBLN C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408900812 560651232 /nfs/dbraw/zinc/65/12/32/560651232.db2.gz VHWQNKPGSLDJAY-SILNSSARSA-N 0 2 420.465 4.097 40 30 HIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000006479362 560742466 /nfs/dbraw/zinc/74/24/66/560742466.db2.gz SKIQWWJKJZKNFY-HMMYKYKNSA-N 0 2 412.445 4.379 40 30 HIEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)cc(Cl)c1O ZINC000033603608 569362343 /nfs/dbraw/zinc/36/23/43/569362343.db2.gz RUHFLCHRFRFXJL-ZFCGCGTISA-N 0 2 409.920 4.276 40 30 HIEBLN CCOC(=O)Oc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000138364683 569363051 /nfs/dbraw/zinc/36/30/51/569363051.db2.gz PIMOWQCWSOJJRP-JMSNFKITSA-N 0 2 404.469 4.105 40 30 HIEBLN COc1c2occc2c(OC)c(C(=O)C(=NNc2cccc(Cl)c2)C(C)=O)c1O ZINC000104312504 559160350 /nfs/dbraw/zinc/16/03/50/559160350.db2.gz PRSJHWCESHTWJE-HAHDFKILSA-N 0 2 416.817 4.049 40 30 HIEBLN O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000408963060 560658628 /nfs/dbraw/zinc/65/86/28/560658628.db2.gz MBOHQSVGPUQFHL-NTUHNPAUSA-N 0 2 410.238 4.499 40 30 HIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCC ZINC000408985666 560661473 /nfs/dbraw/zinc/66/14/73/560661473.db2.gz XKIDGZGTFMGTNF-PDGQHHTCSA-N 0 2 424.884 4.442 40 30 HIEBLN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(Br)c1O ZINC000108948423 569362993 /nfs/dbraw/zinc/36/29/93/569362993.db2.gz QYQGDMLNPRUDLL-FCWFZMKMSA-N 0 2 411.302 4.038 40 30 HIEBLN CNc1nc(N=NCc2cc(Cl)cc(Cl)c2O)nc(Nc2ccccc2)n1 ZINC000005334900 557645339 /nfs/dbraw/zinc/64/53/39/557645339.db2.gz GAMIKGDJGWLLRM-ZVBGSRNCSA-N 0 2 404.261 4.115 40 30 HIEBLN CNc1nc(=NN=Cc2cc(Cl)cc(Cl)c2O)nc(Nc2ccccc2)[nH]1 ZINC000005334900 557645342 /nfs/dbraw/zinc/64/53/42/557645342.db2.gz GAMIKGDJGWLLRM-ZVBGSRNCSA-N 0 2 404.261 4.115 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O ZINC000408799966 560642173 /nfs/dbraw/zinc/64/21/73/560642173.db2.gz MCYRMKXXWDFRLC-CJLVFECKSA-N 0 2 424.456 4.081 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O ZINC000408809896 560643813 /nfs/dbraw/zinc/64/38/13/560643813.db2.gz SMEJUBLTYYWJKR-SFQUDFHCSA-N 0 2 410.857 4.188 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408815795 560644464 /nfs/dbraw/zinc/64/44/64/560644464.db2.gz UOLZXFJYBGZKLI-LDADJPATSA-N 0 2 410.857 4.188 40 30 HIEBLN Cc1nnc(S)n(/N=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)c1=O ZINC000408820519 560645499 /nfs/dbraw/zinc/64/54/99/560645499.db2.gz YFYHPULMTWTWNR-ZVBGSRNCSA-N 0 2 421.309 4.003 40 30 HIEBLN CCOc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1I ZINC000408905368 560651825 /nfs/dbraw/zinc/65/18/25/560651825.db2.gz XYIGHXXURPSBKU-RQZCQDPDSA-N 0 2 412.183 4.054 40 30 HIEBLN Cc1ccc(O)c(/N=C/c2cc(Br)c(O)c(Br)c2O)c1 ZINC000101539414 568936304 /nfs/dbraw/zinc/93/63/04/568936304.db2.gz WEBQEWFPRUSVHW-UBKPWBPPSA-N 0 2 401.054 4.387 40 30 HIEBLN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(Cl)c1 ZINC000408794574 560641803 /nfs/dbraw/zinc/64/18/03/560641803.db2.gz SPJVOBYRPHZXKV-INIZCTEOSA-N 0 2 416.260 4.440 40 30 HIEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1 ZINC000100628239 560725699 /nfs/dbraw/zinc/72/56/99/560725699.db2.gz UZXDHVPZIYSCSZ-AEKNLGIRSA-N 0 2 410.524 4.195 40 30 HIEBLN Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c1 ZINC000100628239 560725701 /nfs/dbraw/zinc/72/57/01/560725701.db2.gz UZXDHVPZIYSCSZ-AEKNLGIRSA-N 0 2 410.524 4.195 40 30 HIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OC ZINC000059135602 568701255 /nfs/dbraw/zinc/70/12/55/568701255.db2.gz QVOGTTSGHSKTIH-LDADJPATSA-N 0 2 424.428 4.468 40 30 HIEBLN CCOC(=O)Oc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000107696100 569362846 /nfs/dbraw/zinc/36/28/46/569362846.db2.gz PIMOWQCWSOJJRP-ZLAKOQMZSA-N 0 2 404.469 4.105 40 30 HIEBLN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000409168313 569386679 /nfs/dbraw/zinc/38/66/79/569386679.db2.gz QANYFJWOQJPGMO-GIDUJCDVSA-N 0 2 415.814 4.062 40 30 HIEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000006891564 557729031 /nfs/dbraw/zinc/72/90/31/557729031.db2.gz WRXYINDNZXGROE-YQMDHOPXSA-N 0 2 415.490 4.205 40 30 HIEBLN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000006891564 557729034 /nfs/dbraw/zinc/72/90/34/557729034.db2.gz WRXYINDNZXGROE-YQMDHOPXSA-N 0 2 415.490 4.205 40 30 HIEBLN N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(O)=C1c1nccs1 ZINC000136277483 559289698 /nfs/dbraw/zinc/28/96/98/559289698.db2.gz UFFXDYDNMFTRNB-NMFVZGKPSA-N 0 2 409.286 4.052 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl ZINC000408800062 560642232 /nfs/dbraw/zinc/64/22/32/560642232.db2.gz JZZJULOKBLJXJB-JLHYYAGUSA-N 0 2 417.248 4.225 40 30 HIEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC ZINC000408984428 560661965 /nfs/dbraw/zinc/66/19/65/560661965.db2.gz QWJLWMJPTUAQPN-HKWRFOASSA-N 0 2 404.466 4.043 40 30 HIEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000409043673 560669251 /nfs/dbraw/zinc/66/92/51/560669251.db2.gz SYNGNZSYVPSTBU-NTEUORMPSA-N 0 2 417.248 4.225 40 30 HIEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OC)c(Br)c3)SC2=N)s1 ZINC000107867880 569362834 /nfs/dbraw/zinc/36/28/34/569362834.db2.gz QQVMFUIIOMMBEK-XRKISCQYSA-N 0 2 424.345 4.289 40 30 HIEBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1C ZINC000409023789 569386439 /nfs/dbraw/zinc/38/64/39/569386439.db2.gz PTRPQGHETCGZCV-UDWIEESQSA-N 0 2 411.417 4.102 40 30 HIEBLN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000008022578 557770270 /nfs/dbraw/zinc/77/02/70/557770270.db2.gz OXAKAGFHNOZQIE-JOCHJYFZSA-N 0 2 423.509 4.479 40 30 HIEBLN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000008022578 557770275 /nfs/dbraw/zinc/77/02/75/557770275.db2.gz OXAKAGFHNOZQIE-JOCHJYFZSA-N 0 2 423.509 4.479 40 30 HIEBLN O=C(C[C@H]1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc(Cl)cc1 ZINC000016739617 558803148 /nfs/dbraw/zinc/80/31/48/558803148.db2.gz CMTKCRQZRPSHDT-PPAWOMOGSA-N 0 2 406.294 4.188 40 30 HIEBLN O=C(CC1SC(=NN=Cc2ccc(Cl)cc2)NC1=O)c1ccc(Cl)cc1 ZINC000016739617 558803150 /nfs/dbraw/zinc/80/31/50/558803150.db2.gz CMTKCRQZRPSHDT-PPAWOMOGSA-N 0 2 406.294 4.188 40 30 HIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC ZINC000408781067 560641042 /nfs/dbraw/zinc/64/10/42/560641042.db2.gz QZWGAXRJJRWGRE-QGOAFFKASA-N 0 2 410.857 4.134 40 30 HIEBLN C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 ZINC000408938671 560656411 /nfs/dbraw/zinc/65/64/11/560656411.db2.gz RALYQHFYVIPILJ-GDNBJRDFSA-N 0 2 417.248 4.225 40 30 HIEBLN CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc2ncccc2c1 ZINC000408963355 560658681 /nfs/dbraw/zinc/65/86/81/560658681.db2.gz NKURUACUPFBIND-CMVSNXJPSA-N 0 2 406.423 4.082 40 30 HIEBLN C=CCn1c(C)c(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000408986472 560661640 /nfs/dbraw/zinc/66/16/40/560661640.db2.gz MENTYBYFUOSHCY-QNGOZBTKSA-N 0 2 413.477 4.365 40 30 HIEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1 ZINC000100628241 560725719 /nfs/dbraw/zinc/72/57/19/560725719.db2.gz MGPSGFSZXKPCLB-AEKNLGIRSA-N 0 2 410.524 4.195 40 30 HIEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1 ZINC000100628241 560725721 /nfs/dbraw/zinc/72/57/21/560725721.db2.gz MGPSGFSZXKPCLB-AEKNLGIRSA-N 0 2 410.524 4.195 40 30 HIEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCC ZINC000059135573 568700935 /nfs/dbraw/zinc/70/09/35/568700935.db2.gz KNLUHTSMIUDNHM-LDADJPATSA-N 0 2 424.428 4.468 40 30 HIEBLN Cc1ccccc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650444 569015140 /nfs/dbraw/zinc/01/51/40/569015140.db2.gz DBCYTZCTMDJRDG-QKDOTCOFSA-N 0 2 405.882 4.378 40 30 HIEBLN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650444 569015141 /nfs/dbraw/zinc/01/51/41/569015141.db2.gz DBCYTZCTMDJRDG-QKDOTCOFSA-N 0 2 405.882 4.378 40 30 HIEBLN C=CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000033718775 519015689 /nfs/dbraw/zinc/01/56/89/519015689.db2.gz DRVYGIKHYJBKTN-LGMDPLHJSA-N 0 2 406.438 4.329 40 30 HIEBLN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000033599358 520889798 /nfs/dbraw/zinc/88/97/98/520889798.db2.gz VLTZBCSODGHKBY-WOJBJXKFSA-N 0 2 421.298 4.231 40 30 HIEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408536583 557341320 /nfs/dbraw/zinc/34/13/20/557341320.db2.gz SDUSXZJAACELHL-AWEZNQCLSA-N 0 2 410.644 4.248 40 30 HIEBLN CCc1cccc(CC)c1NC(=O)C(C#N)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000006371719 557700280 /nfs/dbraw/zinc/70/02/80/557700280.db2.gz CEPOONXTYNXFSS-KRWDZBQOSA-N 0 2 406.869 4.462 40 30 HIEBLN CCOC(=O)c1sc(N=CC2C(C)=NN(c3ccc(C)cc3)C2=O)c(C#N)c1C ZINC000101141557 559186466 /nfs/dbraw/zinc/18/64/66/559186466.db2.gz KKNYYGUAZDFHGI-BOPFTXTBSA-N 0 2 408.483 4.132 40 30 HIEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC ZINC000408851455 560647289 /nfs/dbraw/zinc/64/72/89/560647289.db2.gz ZODNJSPFMIMCNK-XSFVSMFZSA-N 0 2 404.466 4.097 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000408899635 560651037 /nfs/dbraw/zinc/65/10/37/560651037.db2.gz PPHHWRLNWGRRHP-PXLXIMEGSA-N 0 2 424.456 4.135 40 30 HIEBLN COc1ccccc1CN/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000020761287 568458177 /nfs/dbraw/zinc/45/81/77/568458177.db2.gz QLNLRFSXRFRUEY-QGMBQPNBSA-N 0 2 414.097 4.050 40 30 HIEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408811783 560644079 /nfs/dbraw/zinc/64/40/79/560644079.db2.gz RRQUAYLRHJOWIT-RCCKNPSSSA-N 0 2 412.445 4.379 40 30 HIEBLN C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408884283 560649769 /nfs/dbraw/zinc/64/97/69/560649769.db2.gz XPDNMSQMCQVBCQ-JXAWBTAJSA-N 0 2 416.408 4.210 40 30 HIEBLN C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000010009748 568987629 /nfs/dbraw/zinc/98/76/29/568987629.db2.gz XJTXRPYERLOPLG-UHFFFAOYSA-N 0 2 414.508 4.366 40 30 HIEBLN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000016215006 558779086 /nfs/dbraw/zinc/77/90/86/558779086.db2.gz YGSCZHCQIYUULD-KEBDBYFISA-N 0 2 410.342 4.155 40 30 HIEBLN O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000083327073 558833651 /nfs/dbraw/zinc/83/36/51/558833651.db2.gz RXECUGKXIUIXKB-QPEQYQDCSA-N 0 2 410.238 4.499 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408808503 560643769 /nfs/dbraw/zinc/64/37/69/560643769.db2.gz PXWXQDYPCIYWBQ-PXLXIMEGSA-N 0 2 424.456 4.135 40 30 HIEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000408815530 560644281 /nfs/dbraw/zinc/64/42/81/560644281.db2.gz XADRYCQJZGOXAF-MHWRWJLKSA-N 0 2 417.248 4.225 40 30 HIEBLN O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000408964825 560658856 /nfs/dbraw/zinc/65/88/56/560658856.db2.gz SOZYKRLCJYUHLI-NSIKDUERSA-N 0 2 410.238 4.499 40 30 HIEBLN C=CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000058823369 568699857 /nfs/dbraw/zinc/69/98/57/568699857.db2.gz WXUIOVSTGWOBOB-SFQUDFHCSA-N 0 2 412.829 4.420 40 30 HIEBLN Cc1[nH]n(Cc2ccccc2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000101574175 568936437 /nfs/dbraw/zinc/93/64/37/568936437.db2.gz VLTZBCSODGHKBY-VQTJNVASSA-N 0 2 421.298 4.231 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000101650540 569015177 /nfs/dbraw/zinc/01/51/77/569015177.db2.gz NZBNXAOVRYUNBG-OLRQPGBRSA-N 0 2 417.918 4.247 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000101650540 569015178 /nfs/dbraw/zinc/01/51/78/569015178.db2.gz NZBNXAOVRYUNBG-OLRQPGBRSA-N 0 2 417.918 4.247 40 30 HIEBLN O=[N+]([O-])c1cccc(/C=N/c2c(Br)cc(O)cc2Br)c1O ZINC000038162392 569362591 /nfs/dbraw/zinc/36/25/91/569362591.db2.gz SGRGNHSOJLTXFU-OMCISZLKSA-N 0 2 416.025 4.282 40 30 HIEBLN CCOc1cc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2O)ccc1O ZINC000408731341 557796783 /nfs/dbraw/zinc/79/67/83/557796783.db2.gz JWEZMPWVXZKQPG-YDZHTSKRSA-N 0 2 418.409 4.470 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccccc2C)C(=O)N1C ZINC000004574960 560607799 /nfs/dbraw/zinc/60/77/99/560607799.db2.gz BDMYNWMSKJWWTI-LRWZUSMTSA-N 0 2 417.918 4.247 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2C)C(=O)N1C ZINC000004574960 560607801 /nfs/dbraw/zinc/60/78/01/560607801.db2.gz BDMYNWMSKJWWTI-LRWZUSMTSA-N 0 2 417.918 4.247 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1Cl ZINC000408812808 560644310 /nfs/dbraw/zinc/64/43/10/560644310.db2.gz NMCGLJSLBPKCDV-LFIBNONCSA-N 0 2 410.857 4.188 40 30 HIEBLN Cc1ccccc1NC(=O)CC1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650439 569015149 /nfs/dbraw/zinc/01/51/49/569015149.db2.gz DBCYTZCTMDJRDG-UFIXSJTLSA-N 0 2 405.882 4.378 40 30 HIEBLN Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)c(Cl)c2)N(C)C1=O ZINC000101650439 569015150 /nfs/dbraw/zinc/01/51/50/569015150.db2.gz DBCYTZCTMDJRDG-UFIXSJTLSA-N 0 2 405.882 4.378 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000101650535 569015166 /nfs/dbraw/zinc/01/51/66/569015166.db2.gz NZBNXAOVRYUNBG-LRWZUSMTSA-N 0 2 417.918 4.247 40 30 HIEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000101650535 569015167 /nfs/dbraw/zinc/01/51/67/569015167.db2.gz NZBNXAOVRYUNBG-LRWZUSMTSA-N 0 2 417.918 4.247 40 30 HIEBLN COc1cc(/C=N/c2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1 ZINC000038186543 522001909 /nfs/dbraw/zinc/00/19/09/522001909.db2.gz VWOQJNPMKVPKBS-REZTVBANSA-N 0 2 408.233 4.432 40 30 HIEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408811516 560644068 /nfs/dbraw/zinc/64/40/68/560644068.db2.gz NUFGTFOMHAHKCP-GXDHUFHOSA-N 0 2 417.248 4.225 40 30 HIEBLN Oc1c(Br)cc(C=NNc2ccccc2)cc1I ZINC000016488161 526321419 /nfs/dbraw/zinc/32/14/19/526321419.db2.gz KGUKIBREZROKSE-LZYBPNLTSA-N 0 2 417.044 4.205 40 30 HIEBLN CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C(O)NNc1ccc(Cl)cc1 ZINC000001857851 557292419 /nfs/dbraw/zinc/29/24/19/557292419.db2.gz RAWBSQZNHZUTEQ-UHFFFAOYSA-N 0 2 420.343 4.243 40 30 HIEBLN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000016310604 558785332 /nfs/dbraw/zinc/78/53/32/558785332.db2.gz PBJXQBWHPFNLPH-BKUYFWCQSA-N 0 2 411.439 4.160 40 30 HIEBLN CC1(C)[C@H]2CC[C@]1(C)C(=NN=C1NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S1)C2 ZINC000013017275 558943333 /nfs/dbraw/zinc/94/33/33/558943333.db2.gz IQUGJIVYYGPFAC-YSANRVJVSA-N 0 2 401.507 4.188 40 30 HIEBLN CC1(C)[C@H]2CC[C@]1(C)C(=NN=C1NC(=O)C(CC(=O)c3ccc(F)cc3)S1)C2 ZINC000013017275 558943347 /nfs/dbraw/zinc/94/33/47/558943347.db2.gz IQUGJIVYYGPFAC-YSANRVJVSA-N 0 2 401.507 4.188 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1Cl ZINC000408807027 560642748 /nfs/dbraw/zinc/64/27/48/560642748.db2.gz JVFFWJRIQFUMJR-LFIBNONCSA-N 0 2 410.857 4.188 40 30 HIEBLN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1CC=C ZINC000059135553 568701096 /nfs/dbraw/zinc/70/10/96/568701096.db2.gz LKPBXRJRSJYGBY-XMHGGMMESA-N 0 2 404.397 4.073 40 30 HIEBLN NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000006276852 557697658 /nfs/dbraw/zinc/69/76/58/557697658.db2.gz NQBXRVAOKPBPCH-YDZHTSKRSA-N 0 2 406.467 4.297 40 30 HIEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1CC=C ZINC000408771941 560639159 /nfs/dbraw/zinc/63/91/59/560639159.db2.gz KHBVKNHVWKWGLX-XMHGGMMESA-N 0 2 422.868 4.300 40 30 HIEBLN C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O ZINC000408869713 560648855 /nfs/dbraw/zinc/64/88/55/560648855.db2.gz RFUSOGUBBMTMFC-PGMHBOJBSA-N 0 2 424.456 4.081 40 30 HIEBLN C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 ZINC000409228110 560698313 /nfs/dbraw/zinc/69/83/13/560698313.db2.gz UEDOIHLGENESTB-SFQUDFHCSA-N 0 2 419.868 4.456 40 30 HIEBLN