smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000008300042 291135188 /nfs/dbraw/zinc/13/51/88/291135188.db2.gz VBCDEJGWWZREPH-CMKODMSKSA-N 0 3 377.488 4.497 40 30 biogenic,in-vitro GIEBHN C=CCn1cc(CN2CCC(O)(c3ccccc3OC)CC2)c2ccccc21 ZINC000019569286 519278376 /nfs/dbraw/zinc/27/83/76/519278376.db2.gz YROGUBLSQMKOHO-UHFFFAOYSA-N 0 3 376.500 4.320 40 30 GIEBHN C=CCc1cccc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)c1[O-] ZINC000012345818 570236714 /nfs/dbraw/zinc/23/67/14/570236714.db2.gz HIYJVQMRFXHXOQ-SVGJNIJCSA-N 0 3 379.500 4.144 40 30 GIEBHN C=CCc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)c1[O-] ZINC000012345818 570236715 /nfs/dbraw/zinc/23/67/15/570236715.db2.gz HIYJVQMRFXHXOQ-SVGJNIJCSA-N 0 3 379.500 4.144 40 30 GIEBHN CCN(CC)CCO/N=C1/C[C@H](c2ccc(OC)c(OC)c2)Oc2ccccc21 ZINC000017142217 520691161 /nfs/dbraw/zinc/69/11/61/520691161.db2.gz OZKALSSMVORYTB-BQMBHYSLSA-N 0 3 398.503 4.290 40 30 GIEBHN CCN(CC)CCO/N=C1\C[C@@H](c2ccc(OC)c(OC)c2)Oc2ccccc21 ZINC000005567612 520691666 /nfs/dbraw/zinc/69/16/66/520691666.db2.gz OZKALSSMVORYTB-FRSADPSXSA-N 0 3 398.503 4.290 40 30 GIEBHN N#Cc1ccc(Nc2nccc([C@@H]3CCCN3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585294179 570263544 /nfs/dbraw/zinc/26/35/44/570263544.db2.gz PBMMLMXUICPVNI-QFIPXVFZSA-N 0 3 395.470 4.305 40 30 GIEBHN Cc1ccc(CCCN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585295043 570718769 /nfs/dbraw/zinc/71/87/69/570718769.db2.gz YHMSURNUEXPGJI-IBGZPJMESA-N 0 3 393.516 4.246 40 30 GIEBHN C=CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NC1CCCC1)C2 ZINC000049171844 519283206 /nfs/dbraw/zinc/28/32/06/519283206.db2.gz KJJCLABAUICZLD-SFTDATJTSA-N 0 3 379.548 4.488 40 30 biogenic,in-vitro GIEBHN O=[N+]([O-])c1ccc([C@H]2C3=C(N=Nc4ccccc4)CCCC3OC2[N+](=O)[O-])cc1 ZINC000100482565 527379086 /nfs/dbraw/zinc/37/90/86/527379086.db2.gz PCCWWUSSXJZSRG-ZTCULGEBSA-N 0 3 394.387 4.218 40 30 GIEBHN C=C(C)COc1cccc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)c1 ZINC000012344852 570236670 /nfs/dbraw/zinc/23/66/70/570236670.db2.gz JWCPJKHZCGHRQB-UHFFFAOYSA-N 0 3 396.506 4.408 40 30 GIEBHN CCN(CC)CCO/N=C1\C[C@H](c2ccc(OC)c(OC)c2)Oc2ccccc21 ZINC000005567610 520691116 /nfs/dbraw/zinc/69/11/16/520691116.db2.gz OZKALSSMVORYTB-KZTRRMFKSA-N 0 3 398.503 4.290 40 30 GIEBHN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 ZINC000038855794 526661215 /nfs/dbraw/zinc/66/12/15/526661215.db2.gz WVKDQKPCVJJCLD-UHFFFAOYSA-N 0 3 391.515 4.087 40 30 GIEBHN Cc1cccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c12 ZINC000008829029 570683166 /nfs/dbraw/zinc/68/31/66/570683166.db2.gz NOSKXRNBSZIHFQ-UHFFFAOYSA-N 0 3 394.544 4.230 40 30 GIEBHN O=[N+]([O-])c1ccc([C@@H]2C3=C(N=Nc4ccccc4)CCCC3OC2[N+](=O)[O-])cc1 ZINC000100929261 570279599 /nfs/dbraw/zinc/27/95/99/570279599.db2.gz PCCWWUSSXJZSRG-ASKSKZAFSA-N 0 3 394.387 4.218 40 30 GIEBHN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3CCOCc3ccccc3)n2)cn1 ZINC000585294536 570719238 /nfs/dbraw/zinc/71/92/38/570719238.db2.gz HXGRQCFHMBFOHE-QHCPKHFHSA-N 0 3 399.498 4.446 40 30 GIEBHN Cc1ccc(CCCN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293819 570720279 /nfs/dbraw/zinc/72/02/79/570720279.db2.gz MMJFQQQKYGFJCN-NRFANRHFSA-N 0 3 388.475 4.158 40 30 GIEBHN CN1CCc2nc(SCc3cccnc3)c(C#N)c(-c3ccsc3)c2C1 ZINC000019597317 818594645 /nfs/dbraw/zinc/59/46/45/818594645.db2.gz XEDYHJIEOGJADV-UHFFFAOYSA-N 0 3 378.526 4.357 40 30 GIEBHN CCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@@H]1c1ccccc1 ZINC000408989754 528616819 /nfs/dbraw/zinc/61/68/19/528616819.db2.gz LWYJSPQUZQIQQL-HXUWFJFHSA-N 0 3 391.496 4.329 40 30 GIEBHN Cc1cncc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)c1 ZINC000585294847 570718926 /nfs/dbraw/zinc/71/89/26/570718926.db2.gz VKOCDMGQTNHRFA-UHFFFAOYSA-N 0 3 384.487 4.175 40 30 GIEBHN C#CCn1cc(CN2CCC(n3c(=O)oc4ccccc43)CC2)c2ccccc21 ZINC000012143884 206245928 /nfs/dbraw/zinc/24/59/28/206245928.db2.gz KKKZEZYVGVNAIH-UHFFFAOYSA-N 0 3 385.467 4.020 40 30 GIEBHN C=CCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cccc1OC ZINC000012238115 221171756 /nfs/dbraw/zinc/17/17/56/221171756.db2.gz IJQBDBKPVKTGSK-SVGJNIJCSA-N 0 3 397.490 4.414 40 30 GIEBHN CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NC1CCCC1)C2 ZINC000049171706 519347453 /nfs/dbraw/zinc/34/74/53/519347453.db2.gz SKPYZSWOIDIIFS-VXKWHMMOSA-N 0 3 391.559 4.325 40 30 biogenic,in-vitro GIEBHN Cc1cccnc1CN1CCC(c2cccc(Nc3ccc(C#N)nc3)n2)CC1 ZINC000585293150 570720136 /nfs/dbraw/zinc/72/01/36/570720136.db2.gz CVVQJZNTJGWYFZ-UHFFFAOYSA-N 0 3 384.487 4.175 40 30 GIEBHN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020637402 526497843 /nfs/dbraw/zinc/49/78/43/526497843.db2.gz HNRNCVBODQUYOF-SIKLNZKXSA-N 0 3 394.434 4.297 40 30 GIEBHN COc1ccc(NC(CCN2CCN(c3ccccc3)CC2)=NC(C)(C)C)cc1 ZINC000005390516 570437145 /nfs/dbraw/zinc/43/71/45/570437145.db2.gz FGCSHLPDSUNWMG-UHFFFAOYSA-N 0 3 394.563 4.326 40 30 GIEBHN C#CCn1cc(CN2CCC[C@@H](n3c(=O)oc4ccccc43)C2)c2ccccc21 ZINC000012089313 206245757 /nfs/dbraw/zinc/24/57/57/206245757.db2.gz MZRUVEDYNXRAPC-LJQANCHMSA-N 0 3 385.467 4.020 40 30 GIEBHN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020637399 526497958 /nfs/dbraw/zinc/49/79/58/526497958.db2.gz HNRNCVBODQUYOF-UGKGYDQZSA-N 0 3 394.434 4.297 40 30 GIEBHN CCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@H]1c1ccccc1 ZINC000408989752 528617042 /nfs/dbraw/zinc/61/70/42/528617042.db2.gz LWYJSPQUZQIQQL-FQEVSTJZSA-N 0 3 391.496 4.329 40 30 GIEBHN N#Cc1ccc(CN2CC[C@H](c3nnc(Cc4c[nH]c5ccccc45)o3)C2)cc1 ZINC000049169739 560084139 /nfs/dbraw/zinc/08/41/39/560084139.db2.gz AEXYEPNSNVRNKZ-SFHVURJKSA-N 0 3 383.455 4.003 40 30 biogenic,in-vitro GIEBHN N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2cccs2)cc1 ZINC000004883323 570354512 /nfs/dbraw/zinc/35/45/12/570354512.db2.gz IGVGMJUCAUFERK-YQQQUEKLSA-N 0 3 380.517 4.327 40 30 GIEBHN C=CCc1cc(C(=O)NCc2ccccc2CN2CCCCC2)ccc1OC ZINC000224827536 570434710 /nfs/dbraw/zinc/43/47/10/570434710.db2.gz GXIDOZLPSONIBJ-UHFFFAOYSA-N 0 3 378.516 4.340 40 30 GIEBHN N#Cc1cccc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccccc4F)c23)c1 ZINC000020503418 575369894 /nfs/dbraw/zinc/36/98/94/575369894.db2.gz YTKLJTFPXWVRJG-VQTJNVASSA-N 0 3 399.469 4.145 40 30 biogenic,in-vitro GIEBHN N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1 ZINC000020503495 575369903 /nfs/dbraw/zinc/36/99/03/575369903.db2.gz GORPHNDCXLMGDP-PKOBYXMFSA-N 0 3 387.508 4.068 40 30 biogenic,in-vitro GIEBHN N#Cc1ccc(Nc2nccc([C@H]3CCCN3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585294178 570720438 /nfs/dbraw/zinc/72/04/38/570720438.db2.gz PBMMLMXUICPVNI-JOCHJYFZSA-N 0 3 395.470 4.305 40 30 GIEBHN C=CCNCc1cc(Br)ccc1OCC(=O)Nc1ccccc1C ZINC000036612692 518953704 /nfs/dbraw/zinc/95/37/04/518953704.db2.gz MMEZPYGPKDRSOP-UHFFFAOYSA-N 0 3 389.293 4.051 40 30 GIEBHN Cc1ccc(SCc2cc(=O)[n-]c(NC(=[NH2+])Nc3ccc(Cl)cc3)n2)cc1 ZINC000020555629 570277604 /nfs/dbraw/zinc/27/76/04/570277604.db2.gz VELSZWOBNWZOOS-UHFFFAOYSA-N 0 3 399.907 4.082 40 30 GIEBHN CN(C)c1ccc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cc1 ZINC000585295424 570718391 /nfs/dbraw/zinc/71/83/91/570718391.db2.gz YYZYACGSCLFBDW-QHCPKHFHSA-N 0 3 398.514 4.495 40 30 GIEBHN Cc1ccc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)o1 ZINC000585294759 570718786 /nfs/dbraw/zinc/71/87/86/570718786.db2.gz JKJRGRQIPCGZCY-UHFFFAOYSA-N 0 3 388.475 4.076 40 30 GIEBHN C=CCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)cccc1OC ZINC000012345955 570237084 /nfs/dbraw/zinc/23/70/84/570237084.db2.gz ZLIRGENKUOILJW-SVGJNIJCSA-N 0 3 397.490 4.414 40 30 GIEBHN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020637409 526512441 /nfs/dbraw/zinc/51/24/41/526512441.db2.gz HNRNCVBODQUYOF-DENIHFKCSA-N 0 3 394.434 4.297 40 30 GIEBHN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000020637406 526512685 /nfs/dbraw/zinc/51/26/85/526512685.db2.gz HNRNCVBODQUYOF-KNQAVFIVSA-N 0 3 394.434 4.297 40 30 GIEBHN COc1cc2c(cc1OC)C(=O)/C(=C\C1CCN(Cc3ccccc3)CC1)C2 ZINC000022055510 570303529 /nfs/dbraw/zinc/30/35/29/570303529.db2.gz LPMOTUSFDTTWJL-NDENLUEZSA-N 0 3 377.484 4.281 40 30 in-vitro GIEBHN N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1 ZINC000020503498 575369908 /nfs/dbraw/zinc/36/99/08/575369908.db2.gz ZFTAOVXWJPSTAF-PZJWPPBQSA-N 0 3 399.469 4.145 40 30 biogenic,in-vitro GIEBHN C=C(C)COc1cccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000219795017 209184993 /nfs/dbraw/zinc/18/49/93/209184993.db2.gz BEFJRNLFNIYOEV-UHFFFAOYSA-N 0 3 380.488 4.367 40 30 GIEBHN Cc1ccc(CCCN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)o1 ZINC000585295044 570274939 /nfs/dbraw/zinc/27/49/39/570274939.db2.gz YHMSURNUEXPGJI-LJQANCHMSA-N 0 3 393.516 4.246 40 30 GIEBHN CCc1ccc(C2=C[C@@H](c3cccc(Br)c3)C(C#N)C(=O)N2)cc1 ZINC000001085420 209298443 /nfs/dbraw/zinc/29/84/43/209298443.db2.gz FFUAQRYDYXRHLM-ROUUACIJSA-N 0 3 381.273 4.406 40 30 GIEBHN C=CCc1cc(CN2CCC(c3[nH]nc4ncccc43)CC2)cc(OC)c1OC ZINC000012143435 209161446 /nfs/dbraw/zinc/16/14/46/209161446.db2.gz XGFDTCOCFFFVAU-UHFFFAOYSA-N 0 3 392.503 4.083 40 30 GIEBHN C=CCSc1nnc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)s1 ZINC000223134671 571094166 /nfs/dbraw/zinc/09/41/66/571094166.db2.gz TWFVVUABTCAKEF-UHFFFAOYSA-N 0 3 388.562 4.300 40 30 GIEBHN C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21 ZINC000003873993 209139067 /nfs/dbraw/zinc/13/90/67/209139067.db2.gz NSBRKSWSLRQPJW-VYXDICFBSA-N 0 3 396.487 4.354 40 30 in-man GIEBHN Cc1ccc(SCc2cc(=O)[n-]c(NC(=[NH2+])Nc3cccc(Cl)c3)n2)cc1 ZINC000020555650 570277671 /nfs/dbraw/zinc/27/76/71/570277671.db2.gz GYJCNXCVJBERLH-UHFFFAOYSA-N 0 3 399.907 4.082 40 30 GIEBHN N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(F)cc3)C2)c1 ZINC000020503306 575369889 /nfs/dbraw/zinc/36/98/89/575369889.db2.gz YLSRTKGUUIPNPX-PZJWPPBQSA-N 0 3 399.469 4.145 40 30 biogenic,in-vitro GIEBHN N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)N3Cc2ccc(F)cc2)cc1 ZINC000035289790 570304778 /nfs/dbraw/zinc/30/47/78/570304778.db2.gz AEJNCFNVFYDMSE-FRIKZZABSA-N 0 3 392.478 4.405 40 30 GIEBHN CCc1ccc(C2=C[C@@H](c3cccc(Br)c3)C(C#N)C(=O)N2)cc1 ZINC000001085419 209298390 /nfs/dbraw/zinc/29/83/90/209298390.db2.gz FFUAQRYDYXRHLM-ZWKOTPCHSA-N 0 3 381.273 4.406 40 30 GIEBHN CN(C)c1ccc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cc1 ZINC000585295423 570717921 /nfs/dbraw/zinc/71/79/21/570717921.db2.gz YYZYACGSCLFBDW-HSZRJFAPSA-N 0 3 398.514 4.495 40 30 GIEBHN C=CCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000007274902 570757885 /nfs/dbraw/zinc/75/78/85/570757885.db2.gz JMPUZLOTKMGSBU-UHFFFAOYSA-N 0 3 391.855 4.023 40 30 GIEBHN CCc1ccc(C2=C[C@H](c3cccc(Br)c3)C(C#N)C(=O)N2)cc1 ZINC000001085421 209298051 /nfs/dbraw/zinc/29/80/51/209298051.db2.gz FFUAQRYDYXRHLM-QZTJIDSGSA-N 0 3 381.273 4.406 40 30 GIEBHN C=C(C)COc1ccccc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 ZINC000012344794 570237101 /nfs/dbraw/zinc/23/71/01/570237101.db2.gz ICWINVKBSPDBCP-UHFFFAOYSA-N 0 3 396.506 4.408 40 30 GIEBHN CN(C)c1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012467159 570671555 /nfs/dbraw/zinc/67/15/55/570671555.db2.gz RNIQDJHIYCOASO-DIBXZPPDSA-N 0 3 396.538 4.474 40 30 GIEBHN C=CCN(CC=C)CCNc1cc(C)nc(Nc2nc3cc(Cl)ccc3[nH]2)n1 ZINC000001706643 570252398 /nfs/dbraw/zinc/25/23/98/570252398.db2.gz SASMBUVNGXXJEA-UHFFFAOYSA-N 0 3 397.914 4.144 40 30 GIEBHN C=CCN(CC=C)CCNc1cc(C)nc(Nc2nc3ccc(Cl)cc3[nH]2)n1 ZINC000001706643 570252399 /nfs/dbraw/zinc/25/23/99/570252399.db2.gz SASMBUVNGXXJEA-UHFFFAOYSA-N 0 3 397.914 4.144 40 30 GIEBHN Cc1nc2ccc(NC=c3c(C)c(C#N)c4nc5ccccc5n4c3=O)cc2[nH]1 ZINC000100931202 570279535 /nfs/dbraw/zinc/27/95/35/570279535.db2.gz YBZCNDKEKDZAKG-MYKKPKGFSA-N 0 3 380.411 4.309 40 30 GIEBHN Cc1ccc(CCCN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585293986 570263590 /nfs/dbraw/zinc/26/35/90/570263590.db2.gz MMJFQQQKYGFJCN-OAQYLSRUSA-N 0 3 388.475 4.158 40 30 GIEBHN C=CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC ZINC000008471123 570768903 /nfs/dbraw/zinc/76/89/03/570768903.db2.gz RNCGJFIOYOTYRP-UHFFFAOYSA-N 0 3 391.855 4.023 40 30 GIEBHN C#CCn1cc(CN2CCC[C@H](n3c(=O)oc4ccccc43)C2)c2ccccc21 ZINC000012089314 212095832 /nfs/dbraw/zinc/09/58/32/212095832.db2.gz MZRUVEDYNXRAPC-IBGZPJMESA-N 0 3 385.467 4.020 40 30 GIEBHN O=[N+]([O-])c1ccc([C@H]2C3=C(N=Nc4ccccc4)CCCC3OC2[N+](=O)[O-])cc1 ZINC000100482559 527379217 /nfs/dbraw/zinc/37/92/17/527379217.db2.gz PCCWWUSSXJZSRG-CLPUROSNSA-N 0 3 394.387 4.218 40 30 GIEBHN O=[N+]([O-])c1ccc([C@@H]2C3=C(N=Nc4ccccc4)CCCC3OC2[N+](=O)[O-])cc1 ZINC000100929262 570279469 /nfs/dbraw/zinc/27/94/69/570279469.db2.gz PCCWWUSSXJZSRG-ZIBBAYHHSA-N 0 3 394.387 4.218 40 30 GIEBHN N#Cc1ccc(Nc2cccc([C@H]3CCCN3CCOCc3ccccc3)n2)cn1 ZINC000585294534 570717883 /nfs/dbraw/zinc/71/78/83/570717883.db2.gz HXGRQCFHMBFOHE-HSZRJFAPSA-N 0 3 399.498 4.446 40 30 GIEBHN Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cccc(C#N)c2)C1 ZINC000020503218 575369693 /nfs/dbraw/zinc/36/96/93/575369693.db2.gz FTHNQIMOKZAOOH-FCHUYYIVSA-N 0 3 395.506 4.315 40 30 biogenic,in-vitro GIEBHN CCN(CC)CCO/N=C1/C[C@@H](c2ccc(OC)c(OC)c2)Oc2ccccc21 ZINC000016941751 520692250 /nfs/dbraw/zinc/69/22/50/520692250.db2.gz OZKALSSMVORYTB-JPVAHNOFSA-N 0 3 398.503 4.290 40 30 GIEBHN C=CCc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)cc(OC)c1O ZINC000012345163 570236711 /nfs/dbraw/zinc/23/67/11/570236711.db2.gz UAIINZYYAZSDAP-SVGJNIJCSA-N 0 3 397.490 4.283 40 30 GIEBHN CCc1ccc(C2=C[C@H](c3cccc(Br)c3)C(C#N)C(=O)N2)cc1 ZINC000001085422 212215463 /nfs/dbraw/zinc/21/54/63/212215463.db2.gz FFUAQRYDYXRHLM-MSOLQXFVSA-N 0 3 381.273 4.406 40 30 GIEBHN O=C(ON=C1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1 ZINC000004866595 570641231 /nfs/dbraw/zinc/64/12/31/570641231.db2.gz QRWKBPWOCIRQDN-UHFFFAOYSA-N 0 3 387.277 4.258 40 30 GIEBHN