smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC/N=C1\SC(Cc2ccccc2OCc2ccc(F)cc2)C(=O)N1CC ZINC000006348076 817680971 /nfs/dbraw/zinc/68/09/71/817680971.db2.gz GBKDPFCUVKLJRV-XHEFNCKESA-N 0 1 386.492 4.287 40 30 GIEBMN CC/N=C1\SC(Cc2ccc(OCc3cccc(F)c3)cc2)C(=O)N1CC ZINC000006348074 817681005 /nfs/dbraw/zinc/68/10/05/817681005.db2.gz YFYOFBDCFIHQPS-XHEFNCKESA-N 0 1 386.492 4.287 40 30 GIEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000008300042 291135182 /nfs/dbraw/zinc/13/51/82/291135182.db2.gz VBCDEJGWWZREPH-CMKODMSKSA-N 0 1 377.488 4.497 40 30 biogenic,in-vitro GIEBMN CC(=O)C1C(Nc2ccccc2)=C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000004934979 204093265 /nfs/dbraw/zinc/09/32/65/204093265.db2.gz SKZAEPYYNKXXRD-YTFSRNRJSA-N 0 1 381.447 4.224 40 30 GIEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N ZINC000005416500 204130797 /nfs/dbraw/zinc/13/07/97/204130797.db2.gz NGELDEVXXJTSEB-OALUTQOASA-N 0 1 396.372 4.491 40 30 GIEBMN C=CCc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)c1O ZINC000012345818 570236713 /nfs/dbraw/zinc/23/67/13/570236713.db2.gz HIYJVQMRFXHXOQ-SVGJNIJCSA-N 0 1 379.500 4.144 40 30 GIEBMN CCOC(=O)Cn1cc(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000006318982 570741736 /nfs/dbraw/zinc/74/17/36/570741736.db2.gz OYBBEKXROSXHBW-SRZZPIQSSA-N 0 1 378.457 4.260 40 30 GIEBMN CCOC(=O)Cn1cc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000006318982 570741740 /nfs/dbraw/zinc/74/17/40/570741740.db2.gz OYBBEKXROSXHBW-SRZZPIQSSA-N 0 1 378.457 4.260 40 30 GIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 ZINC000078549935 570909133 /nfs/dbraw/zinc/90/91/33/570909133.db2.gz LQFXQCBQMXECKJ-FQEVSTJZSA-N 0 1 397.446 4.219 40 30 GIEBMN COc1cccc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000016923199 570935165 /nfs/dbraw/zinc/93/51/65/570935165.db2.gz ZGHZQDIFNXNVEW-HYARGMPZSA-N 0 1 396.468 4.261 40 30 GIEBMN O=[N+]([O-])c1cccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019682414 571028082 /nfs/dbraw/zinc/02/80/82/571028082.db2.gz UWDNFNLEWLBWJO-KOEQRZSOSA-N 0 1 398.466 4.316 40 30 GIEBMN CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)cc1OC ZINC000032115359 519914201 /nfs/dbraw/zinc/91/42/01/519914201.db2.gz KGQXBCBTQOEZCY-CIAFOILYSA-N 0 1 385.420 4.497 40 30 GIEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccc(Br)cc3)nc2c(Cl)c1 ZINC000226344411 570460418 /nfs/dbraw/zinc/46/04/18/570460418.db2.gz KCHAGZWVKVTNCZ-UHFFFAOYSA-N 0 1 389.636 4.436 40 30 GIEBMN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)n[nH]1)CCCC2 ZINC000005738317 570734471 /nfs/dbraw/zinc/73/44/71/570734471.db2.gz VVJRCRSIKHKLIH-UHFFFAOYSA-N 0 1 395.513 4.014 40 30 GIEBMN CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)cc1 ZINC000006778492 204204676 /nfs/dbraw/zinc/20/46/76/204204676.db2.gz QTOHDZDNJDQDDO-FYJGNVAPSA-N 0 1 386.404 4.407 40 30 GIEBMN COc1ccc(O)c(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000104099738 524724471 /nfs/dbraw/zinc/72/44/71/524724471.db2.gz HOZUZQCGQCUPSG-HYARGMPZSA-N 0 1 396.468 4.261 40 30 GIEBMN COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccccc2OC(F)F)c1 ZINC000006679416 525717489 /nfs/dbraw/zinc/71/74/89/525717489.db2.gz FKIJJRNLYRZVTP-KEBDBYFISA-N 0 1 376.388 4.100 40 30 GIEBMN O=C1SC(=CC2=CO[C@@H]3C=CC=C[C@@H]3C2=O)C(=O)N1Cc1ccc(Cl)cc1 ZINC000017081785 527102394 /nfs/dbraw/zinc/10/23/94/527102394.db2.gz KRHIIDNTJUAOIM-OAAAUBHFSA-N 0 1 399.855 4.013 40 30 GIEBMN CC[C@H](C)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000329016393 570212558 /nfs/dbraw/zinc/21/25/58/570212558.db2.gz NFENMSSXAUTDCZ-LURJTMIESA-N 0 1 397.298 4.123 40 30 GIEBMN C=C(C)[C@@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000016607782 570249826 /nfs/dbraw/zinc/24/98/26/570249826.db2.gz MPHZLOIHMMVPQQ-REWPJTCUSA-N 0 1 386.455 4.011 40 30 GIEBMN C#CCOC(=O)c1cc2[nH]c(-c3cccc(Br)c3)nc2c(Cl)c1 ZINC000226344299 570460388 /nfs/dbraw/zinc/46/03/88/570460388.db2.gz BULWTDNFRZGXNP-UHFFFAOYSA-N 0 1 389.636 4.436 40 30 GIEBMN Cc1ccc(-c2ccc(C=N[N-]c3[nH+]c4ccccc4n3C)o2)cc1[N+](=O)[O-] ZINC000007343371 817821349 /nfs/dbraw/zinc/82/13/49/817821349.db2.gz INEGQLHTMHSRIX-CIAFOILYSA-N 0 1 375.388 4.496 40 30 GIEBMN CCn1c2ccccc2nc1N=NCc1cccc(I)c1 ZINC000408691973 231095405 /nfs/dbraw/zinc/09/54/05/231095405.db2.gz ADLPYWNJIXXYCY-WOJGMQOQSA-N 0 1 390.228 4.107 40 30 GIEBMN CC[C@@H](C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408752024 529430055 /nfs/dbraw/zinc/43/00/55/529430055.db2.gz BGTQBPMODPUHSQ-VTUXOVBNSA-N 0 1 393.512 4.275 40 30 GIEBMN C=CC[C@@H]1CC=C[C@H](CC=C)N1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005188431 204117599 /nfs/dbraw/zinc/11/75/99/204117599.db2.gz SBHWYMPHTLLVGA-XQQFMLRXSA-N 0 1 375.328 4.332 40 30 GIEBMN COc1ccc2c(C)cc(N=NCc3c(OC)cc(OC)cc3OC)nc2c1 ZINC000005552756 204140791 /nfs/dbraw/zinc/14/07/91/204140791.db2.gz HIELKZNVQQYNOC-WSDLNYQXSA-N 0 1 381.432 4.024 40 30 GIEBMN C=C(C)[C@]1(c2c(C)[nH]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O ZINC000102572683 518646702 /nfs/dbraw/zinc/64/67/02/518646702.db2.gz MPHZLOIHMMVPQQ-NFBKMPQASA-N 0 1 386.455 4.011 40 30 GIEBMN CCOc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)ccc1O ZINC000005444451 520782814 /nfs/dbraw/zinc/78/28/14/520782814.db2.gz XNDNYNFBQSALAZ-FQEVSTJZSA-N 0 1 395.455 4.025 40 30 GIEBMN C[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1 ZINC000017201384 525456975 /nfs/dbraw/zinc/45/69/75/525456975.db2.gz PXLSRJKJVODEMP-QYZOEREBSA-N 0 1 394.600 4.478 40 30 GIEBMN C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccccc1Cl ZINC000019959825 526209993 /nfs/dbraw/zinc/20/99/93/526209993.db2.gz RRGYKHWKFHQLMH-XLKFXECMSA-N 0 1 382.773 4.218 40 30 GIEBMN O=C1CCCC(=O)N1c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000103187776 526965996 /nfs/dbraw/zinc/96/59/96/526965996.db2.gz NFESEAVIUXGIJM-UFFVCSGVSA-N 0 1 377.227 4.493 40 30 GIEBMN C#CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409100841 527093875 /nfs/dbraw/zinc/09/38/75/527093875.db2.gz XAVHEJAUEBLDLZ-LSFURLLWSA-N 0 1 398.182 4.321 40 30 GIEBMN O=C(c1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000104259291 570300303 /nfs/dbraw/zinc/30/03/03/570300303.db2.gz ODXUDQOXIGERFQ-QOCHGBHMSA-N 0 1 390.355 4.202 40 30 GIEBMN O=[N+]([O-])c1ccc(C=NNc2nc3ccccc3s2)c(Br)c1 ZINC000408591305 231070663 /nfs/dbraw/zinc/07/06/63/231070663.db2.gz SUDSKAZMBKOXPC-LZYBPNLTSA-N 0 1 377.223 4.413 40 30 GIEBMN COC(=O)c1cccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4[nH]3)c2C)c1 ZINC000408589244 534253022 /nfs/dbraw/zinc/25/30/22/534253022.db2.gz LCIZOICWPXJKPQ-YDZHTSKRSA-N 0 1 387.443 4.203 40 30 GIEBMN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=N[N-]c2[nH+]c3ccccc3n2C)o1 ZINC000408648736 534332567 /nfs/dbraw/zinc/33/25/67/534332567.db2.gz CJIMAWVMMHPIQE-CIAFOILYSA-N 0 1 375.388 4.496 40 30 GIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000018059756 525615577 /nfs/dbraw/zinc/61/55/77/525615577.db2.gz HOMSXZQIKFFISV-KGENOOAVSA-N 0 1 395.440 4.455 40 30 GIEBMN CC[C@@H](C)Nc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000329016394 570212625 /nfs/dbraw/zinc/21/26/25/570212625.db2.gz NFENMSSXAUTDCZ-ZCFIWIBFSA-N 0 1 397.298 4.123 40 30 GIEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccccc3Cl)nc2c(Br)c1 ZINC000226344152 570460299 /nfs/dbraw/zinc/46/02/99/570460299.db2.gz UVCVLJRJOXXLCA-UHFFFAOYSA-N 0 1 389.636 4.436 40 30 GIEBMN Ic1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000059426531 570657045 /nfs/dbraw/zinc/65/70/45/570657045.db2.gz FEKPKTHZJFSRJW-CXUHLZMHSA-N 0 1 379.226 4.347 40 30 GIEBMN CC/N=C1\SC(Cc2ccccc2OCc2cccc(F)c2)C(=O)N1CC ZINC000006348086 817681015 /nfs/dbraw/zinc/68/10/15/817681015.db2.gz DUOQAYFVCWDFLV-HVSLCEISSA-N 0 1 386.492 4.287 40 30 GIEBMN CC(C)(C)Nc1nc(N=NCc2ccccc2F)nc(NCc2ccccc2)n1 ZINC000033388315 518774880 /nfs/dbraw/zinc/77/48/80/518774880.db2.gz RJKRQQWOVOYMSN-OYKKKHCWSA-N 0 1 393.470 4.279 40 30 GIEBMN CCOc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000100243443 528374588 /nfs/dbraw/zinc/37/45/88/528374588.db2.gz SCRODJGEPLVOTK-HYARGMPZSA-N 0 1 381.457 4.032 40 30 GIEBMN NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1 ZINC000006276584 570475568 /nfs/dbraw/zinc/47/55/68/570475568.db2.gz IVPMYGCULZVXQQ-CNHKJKLMSA-N 0 1 384.686 4.214 40 30 GIEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OC ZINC000059135902 570650309 /nfs/dbraw/zinc/65/03/09/570650309.db2.gz HBTQKKZUJHSSDI-NTCAYCPXSA-N 0 1 396.443 4.234 40 30 GIEBMN COc1ccc(C(=O)Oc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)cc1 ZINC000059417078 570656179 /nfs/dbraw/zinc/65/61/79/570656179.db2.gz UKWLVITWKHGCQQ-OEAKJJBVSA-N 0 1 386.411 4.237 40 30 GIEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc2c(cc1Cl)OCO2 ZINC000409107062 570700168 /nfs/dbraw/zinc/70/01/68/570700168.db2.gz QAMDZCSZNZRHCF-CGOBSMCZSA-N 0 1 387.701 4.442 40 30 GIEBMN COc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O ZINC000019682257 818598194 /nfs/dbraw/zinc/59/81/94/818598194.db2.gz BYKIBMZSNQDEBY-ONUIUJJFSA-N 0 1 399.494 4.122 40 30 GIEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCC(=O)OC(C)C ZINC000408600209 533485033 /nfs/dbraw/zinc/48/50/33/533485033.db2.gz AIPHOAUUAZPKCB-NHDPSOOVSA-N 0 1 399.472 4.081 40 30 GIEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCC(=O)OC(C)C ZINC000408600209 533485038 /nfs/dbraw/zinc/48/50/38/533485038.db2.gz AIPHOAUUAZPKCB-NHDPSOOVSA-N 0 1 399.472 4.081 40 30 GIEBMN COC(=O)c1cccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)c1 ZINC000408909163 534252842 /nfs/dbraw/zinc/25/28/42/534252842.db2.gz FILFTVKYUKKMQI-XKZIYDEJSA-N 0 1 392.415 4.235 40 30 GIEBMN C#CCn1cc(CN2CCN(Cc3ccccc3F)C[C@H]2C)c2ccccc21 ZINC000057731775 518345918 /nfs/dbraw/zinc/34/59/18/518345918.db2.gz JZWIUTTZRLTWGZ-LJQANCHMSA-N 0 1 375.491 4.120 40 30 GIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000008022422 519762397 /nfs/dbraw/zinc/76/23/97/519762397.db2.gz LRHYGAAQXDFBHT-FQEVSTJZSA-N 0 1 397.446 4.219 40 30 GIEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(F)c1 ZINC000085409793 526834090 /nfs/dbraw/zinc/83/40/90/526834090.db2.gz FVARNEFHRUDIHC-AWEZNQCLSA-N 0 1 386.429 4.127 40 30 GIEBMN C=C1N=C(SCc2ccccc2C#N)N[C@H](c2ccccc2)C1C(=O)OCC ZINC000408989754 528616812 /nfs/dbraw/zinc/61/68/12/528616812.db2.gz LWYJSPQUZQIQQL-HXUWFJFHSA-N 0 1 391.496 4.329 40 30 GIEBMN CC/N=C1\S/C(=C\c2cc(Cl)cc(Br)c2O)C(=O)N1CC ZINC000408853573 528829888 /nfs/dbraw/zinc/82/98/88/528829888.db2.gz PSPMLOLYOUCTCZ-AJEADFGNSA-N 0 1 389.702 4.120 40 30 GIEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N ZINC000104815662 570303574 /nfs/dbraw/zinc/30/35/74/570303574.db2.gz NGELDEVXXJTSEB-RTBURBONSA-N 0 1 396.372 4.491 40 30 GIEBMN Cc1ccc(/N=C2/SC(Cc3cc4c(cc3Cl)OCO4)C(=O)N2C)cc1 ZINC000008371718 570489779 /nfs/dbraw/zinc/48/97/79/570489779.db2.gz IBTDZWXBKSVNIZ-RWNPKEDZSA-N 0 1 388.876 4.181 40 30 GIEBMN N#Cc1ccc(Nc2nccc([C@H]3CCCN3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585294077 570717027 /nfs/dbraw/zinc/71/70/27/570717027.db2.gz NNGAOUNTEFPDNE-JOCHJYFZSA-N 0 1 395.470 4.305 40 30 GIEBMN CC/N=C1\SC(Cc2ccccc2OCc2ccc(F)cc2)C(=O)N1CC ZINC000006348085 817681083 /nfs/dbraw/zinc/68/10/83/817681083.db2.gz GBKDPFCUVKLJRV-HVSLCEISSA-N 0 1 386.492 4.287 40 30 GIEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C(C)(C)C)cc3)C(=O)NC2=S)cc1 ZINC000408764192 231112372 /nfs/dbraw/zinc/11/23/72/231112372.db2.gz QMRVONAINIVMLA-XNQWGTPPSA-N 0 1 393.512 4.059 40 30 GIEBMN Cc1nc(N)c(C#N)c(-c2cc(Br)ccc2O)c1-c1ccccc1 ZINC000408977018 533594386 /nfs/dbraw/zinc/59/43/86/533594386.db2.gz CCPOMIFDLKVJNQ-UHFFFAOYSA-N 0 1 380.245 4.476 40 30 GIEBMN Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 ZINC000000864799 136193112 /nfs/dbraw/zinc/19/31/12/136193112.db2.gz MQEGMSPGABXAMS-RGVLZGJSSA-N 0 1 395.684 4.395 40 30 GIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000008022402 519762171 /nfs/dbraw/zinc/76/21/71/519762171.db2.gz LRHYGAAQXDFBHT-HXUWFJFHSA-N 0 1 397.446 4.219 40 30 GIEBMN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)ccc1O ZINC000017751395 520775435 /nfs/dbraw/zinc/77/54/35/520775435.db2.gz XNDNYNFBQSALAZ-HXUWFJFHSA-N 0 1 395.455 4.025 40 30 GIEBMN CCN1C(=O)/C(=C2/SC(C)=C(C)N2CC)S/C1=N\c1c(C)n[nH]c1C ZINC000100529882 521513324 /nfs/dbraw/zinc/51/33/24/521513324.db2.gz ZEYGFVKZKBUEFM-LJSPAGPLSA-N 0 1 377.539 4.099 40 30 GIEBMN C[C@H]1C[C@@H](OC[C@H](S)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1 ZINC000095533051 524821959 /nfs/dbraw/zinc/82/19/59/524821959.db2.gz PXLSRJKJVODEMP-IPMKNSEASA-N 0 1 394.600 4.478 40 30 GIEBMN N#CC(C(=O)C(=O)NC1C2CC3CC(C2)CC1C3)c1c(Cl)cccc1Cl ZINC000001613834 570266021 /nfs/dbraw/zinc/26/60/21/570266021.db2.gz UORPQFNFXXOTQB-INBLFIHXSA-N 0 1 391.298 4.111 40 30 GIEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000078549931 570909144 /nfs/dbraw/zinc/90/91/44/570909144.db2.gz LQFXQCBQMXECKJ-HXUWFJFHSA-N 0 1 397.446 4.219 40 30 GIEBMN COCc1cc(C)nc(N=NCc2cc([N+](=O)[O-])c(Cl)cc2Cl)c1C#N ZINC000409216435 231182605 /nfs/dbraw/zinc/18/26/05/231182605.db2.gz IFQXBIJABKWOGI-SCDVKCJHSA-N 0 1 394.218 4.069 40 30 GIEBMN Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\O)cc1Cl ZINC000409258285 231188174 /nfs/dbraw/zinc/18/81/74/231188174.db2.gz SSTMREJQNUTVQW-UWVJOHFNSA-N 0 1 397.656 4.237 40 30 GIEBMN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC(C)C)cc1 ZINC000017918923 521237840 /nfs/dbraw/zinc/23/78/40/521237840.db2.gz BCLHSQVURLOFBY-HXUWFJFHSA-N 0 1 379.456 4.320 40 30 GIEBMN Ic1ccccc1C=NNc1nc2ccccc2s1 ZINC000036490490 526426158 /nfs/dbraw/zinc/42/61/58/526426158.db2.gz GLLWDJKJZPWOIR-SXGWCWSVSA-N 0 1 379.226 4.347 40 30 GIEBMN Cc1cc(NN=Cc2ccc(Br)cc2)c2cc3c(cc2n1)OCO3 ZINC000031769269 570505821 /nfs/dbraw/zinc/50/58/21/570505821.db2.gz PIPSBAMIIZHODF-UKWGHVSLSA-N 0 1 384.233 4.480 40 30 GIEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005446319 570662708 /nfs/dbraw/zinc/66/27/08/570662708.db2.gz MBCZJNFOAJRFJN-CTNGQTDRSA-N 0 1 391.467 4.061 40 30 GIEBMN N#Cc1ccc(Nc2nccc([C@@H]3CCCN3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585294079 570718815 /nfs/dbraw/zinc/71/88/15/570718815.db2.gz NNGAOUNTEFPDNE-QFIPXVFZSA-N 0 1 395.470 4.305 40 30 GIEBMN O=[N+]([O-])c1ccc(COc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)cc1 ZINC000006610055 570747853 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CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000223004919 570437023 /nfs/dbraw/zinc/43/70/23/570437023.db2.gz MKRUDYOAFUTLCA-UHFFFAOYSA-N 0 1 376.865 4.095 40 30 GIEBMN O=[N+]([O-])c1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000016524083 570927279 /nfs/dbraw/zinc/92/72/79/570927279.db2.gz UWDNFNLEWLBWJO-UQQQWYQISA-N 0 1 398.466 4.316 40 30 GIEBMN COc1ccc(O)c(/C=N\c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000016920298 570934864 /nfs/dbraw/zinc/93/48/64/570934864.db2.gz HOZUZQCGQCUPSG-HMAPJEAMSA-N 0 1 396.468 4.261 40 30 GIEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc(Br)c1OC ZINC000006387787 817686915 /nfs/dbraw/zinc/68/69/15/817686915.db2.gz PAIIGSBXVBNFMU-VXLYETTFSA-N 0 1 389.253 4.179 40 30 GIEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccco3)cc2)c1O ZINC000005463453 209596362 /nfs/dbraw/zinc/59/63/62/209596362.db2.gz MEOLCQNMOQSJQS-CIAFOILYSA-N 0 1 395.371 4.295 40 30 GIEBMN Ic1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000408731168 534539732 /nfs/dbraw/zinc/53/97/32/534539732.db2.gz YDRIDRUGOZSUJI-SXGWCWSVSA-N 0 1 379.226 4.347 40 30 GIEBMN C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccccc1Cl ZINC000019959822 526209491 /nfs/dbraw/zinc/20/94/91/526209491.db2.gz RRGYKHWKFHQLMH-RMLUDKJBSA-N 0 1 382.773 4.218 40 30 GIEBMN CC1=C[C@@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 ZINC000030882912 560089644 /nfs/dbraw/zinc/08/96/44/560089644.db2.gz VGJRAUJCHRODHZ-ACRUOGEOSA-N 0 1 393.535 4.374 40 30 biogenic,in-vitro GIEBMN O=C(C=Cc1cccs1)CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100316278 570270962 /nfs/dbraw/zinc/27/09/62/570270962.db2.gz OPHQMIFMWJFRSG-ONEGZZNKSA-N 0 1 380.256 4.461 40 30 GIEBMN Cc1cccnc1CN1CCC(c2csc(Nc3cc(C#N)ccn3)n2)CC1 ZINC000585294773 570274661 /nfs/dbraw/zinc/27/46/61/570274661.db2.gz KBSSAOVMRAWZAB-UHFFFAOYSA-N 0 1 390.516 4.236 40 30 GIEBMN COc1ccc([C@H]2C(C(C)=O)C(Nc3ccccc3)=C[C@@](C)(O)[C@H]2C(C)=O)cc1 ZINC000004869633 570414499 /nfs/dbraw/zinc/41/44/99/570414499.db2.gz VVHLLIDVSGDNCN-KMDXXIMOSA-N 0 1 393.483 4.094 40 30 GIEBMN CC(=O)C1C(Nc2ccccc2)=C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccc(F)cc1 ZINC000004934974 570418612 /nfs/dbraw/zinc/41/86/12/570418612.db2.gz SKZAEPYYNKXXRD-XPWALMASSA-N 0 1 381.447 4.224 40 30 GIEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2)cc1 ZINC000078547341 570909125 /nfs/dbraw/zinc/90/91/25/570909125.db2.gz PTYKLAJCSKOYEU-NRFANRHFSA-N 0 1 393.483 4.388 40 30 GIEBMN C=CCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cccc1OC ZINC000012238113 209164524 /nfs/dbraw/zinc/16/45/24/209164524.db2.gz ZIDIXLVNOMAIQS-QRQCMCJISA-N 0 1 397.490 4.414 40 30 GIEBMN C=C[C@H]1C[N@@H+]2CC[C@@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21 ZINC000003873993 209139061 /nfs/dbraw/zinc/13/90/61/209139061.db2.gz NSBRKSWSLRQPJW-VYXDICFBSA-N 0 1 396.487 4.354 40 30 in-man GIEBMN C=CCc1ccccc1OC[C@@H](S)CN1CCN(c2ccc(F)cc2)CC1 ZINC000095532727 519146777 /nfs/dbraw/zinc/14/67/77/519146777.db2.gz AZYGVVDETYHQBH-NRFANRHFSA-N 0 1 386.536 4.054 40 30 GIEBMN CC(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408740791 528057403 /nfs/dbraw/zinc/05/74/03/528057403.db2.gz ICWFSPOSIZDTJY-ZTBJCTOSSA-N 0 1 399.903 4.230 40 30 GIEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N ZINC000005416508 570438452 /nfs/dbraw/zinc/43/84/52/570438452.db2.gz NGELDEVXXJTSEB-RBUKOAKNSA-N 0 1 396.372 4.491 40 30 GIEBMN NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 ZINC000006276586 570475713 /nfs/dbraw/zinc/47/57/13/570475713.db2.gz TVJSYCZCNKRXNZ-CNHKJKLMSA-N 0 1 384.686 4.214 40 30 GIEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005446317 570662800 /nfs/dbraw/zinc/66/28/00/570662800.db2.gz MBCZJNFOAJRFJN-FPOVZHCZSA-N 0 1 391.467 4.061 40 30 GIEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1 ZINC000408741467 231111049 /nfs/dbraw/zinc/11/10/49/231111049.db2.gz PXGSNZKNXNKCCU-UDIPQKBFSA-N 0 1 399.475 4.120 40 30 GIEBMN Cc1cccc(-c2n[nH]c(SCC(=O)Nc3cc(Cl)ccc3C#N)n2)c1 ZINC000019927528 210309579 /nfs/dbraw/zinc/30/95/79/210309579.db2.gz BZVMVYJZOUSRMK-UHFFFAOYSA-N 0 1 383.864 4.036 40 30 GIEBMN COC(=O)c1ccccc1-n1c(C)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1C ZINC000408587338 534286595 /nfs/dbraw/zinc/28/65/95/534286595.db2.gz FKPQTHVEKJYXKL-YDZHTSKRSA-N 0 1 387.443 4.203 40 30 GIEBMN Ic1ccc(-c2ccc(C=NNc3ccccn3)o2)cc1 ZINC000408730359 534540131 /nfs/dbraw/zinc/54/01/31/534540131.db2.gz QBGDEVUIYBSBAH-ODLFYWEKSA-N 0 1 389.196 4.392 40 30 GIEBMN Ic1ccc(-c2ccc(C=NN=c3cccc[nH]3)o2)cc1 ZINC000408730359 534540134 /nfs/dbraw/zinc/54/01/34/534540134.db2.gz QBGDEVUIYBSBAH-ODLFYWEKSA-N 0 1 389.196 4.392 40 30 GIEBMN C[C@@H]1C[C@@H](OC[C@@H](S)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1 ZINC000017201380 525283679 /nfs/dbraw/zinc/28/36/79/525283679.db2.gz PXLSRJKJVODEMP-QRVBRYPASA-N 0 1 394.600 4.478 40 30 GIEBMN CCOc1ccc(/N=C2/SC(Cc3ccc4c(c3)OCO4)C(=O)N2CC)cc1 ZINC000409144525 528374188 /nfs/dbraw/zinc/37/41/88/528374188.db2.gz KLPZBSJKAYJYLD-XKXPVHLMSA-N 0 1 398.484 4.008 40 30 GIEBMN CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2C#N)cc1 ZINC000012413439 560211875 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RUFKFOVPKCGFDI-KSEXSDGBSA-N 0 1 391.452 4.316 40 30 GIEBMN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000408742193 533951983 /nfs/dbraw/zinc/95/19/83/533951983.db2.gz NSRBCMFSIHKMGM-LPYMAVHISA-N 0 1 392.415 4.235 40 30 GIEBMN CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc([N+](=O)[O-])c1O ZINC000037390767 520640210 /nfs/dbraw/zinc/64/02/10/520640210.db2.gz WIDJNXMNZAYNDV-UFWORHAWSA-N 0 1 384.219 4.130 40 30 GIEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005446279 526025490 /nfs/dbraw/zinc/02/54/90/526025490.db2.gz MBCZJNFOAJRFJN-TZIWHRDSSA-N 0 1 391.467 4.061 40 30 GIEBMN O=C1SC(=CC2=CO[C@@H]3C=CC=C[C@H]3C2=O)C(=O)N1Cc1ccc(Cl)cc1 ZINC000017081787 527102045 /nfs/dbraw/zinc/10/20/45/527102045.db2.gz KRHIIDNTJUAOIM-OBJFJUPRSA-N 0 1 399.855 4.013 40 30 GIEBMN CCOc1ccc(/N=C2/SC(Cc3ccc4c(c3)OCO4)C(=O)N2CC)cc1 ZINC000409144518 528374968 /nfs/dbraw/zinc/37/49/68/528374968.db2.gz KLPZBSJKAYJYLD-XJUMHSELSA-N 0 1 398.484 4.008 40 30 GIEBMN CC(=O)C1C(Nc2ccccc2)=C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc(F)cc1 ZINC000004934986 570418607 /nfs/dbraw/zinc/41/86/07/570418607.db2.gz SKZAEPYYNKXXRD-RJGXRXQPSA-N 0 1 381.447 4.224 40 30 GIEBMN COc1ccc2c(C)cc(N=NCc3c(OC)cc(OC)cc3OC)nc2c1 ZINC000005392940 570437257 /nfs/dbraw/zinc/43/72/57/570437257.db2.gz HIELKZNVQQYNOC-UUYOSTAYSA-N 0 1 381.432 4.024 40 30 GIEBMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1Br ZINC000001239310 570566062 /nfs/dbraw/zinc/56/60/62/570566062.db2.gz RVWKGDGMFLTYJH-ZDLGFXPLSA-N 0 1 389.278 4.261 40 30 GIEBMN O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)cc(Cl)c2O)cc1 ZINC000006257570 209639441 /nfs/dbraw/zinc/63/94/41/209639441.db2.gz HLIFJOIMBLBKTM-GIJQJNRQSA-N 0 1 398.644 4.247 40 30 GIEBMN C#CCN1C(=O)SC(=Cc2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C1=O ZINC000409049250 526915472 /nfs/dbraw/zinc/91/54/72/526915472.db2.gz VYSZMDZIYMKINA-XNTDXEJSSA-N 0 1 395.465 4.285 40 30 GIEBMN CCCCc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408755829 570545434 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