smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1)c1cccc(Cl)c1 ZINC000006505707 570746824 /nfs/dbraw/zinc/74/68/24/570746824.db2.gz HKLMFNNWYOGEID-WSDLNYQXSA-N 0 2 395.802 4.957 40 30 GJEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000101651190 524291218 /nfs/dbraw/zinc/29/12/18/524291218.db2.gz MDFCMRHYWBXYAS-CCWVLBSLSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000101651190 524291232 /nfs/dbraw/zinc/29/12/32/524291232.db2.gz MDFCMRHYWBXYAS-CCWVLBSLSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1cc(OCc2ccc(C=NN3C(=S)N=NC3C(F)F)o2)ccc1Cl ZINC000036611114 525373773 /nfs/dbraw/zinc/37/37/73/525373773.db2.gz BAUNMCXNBURBPH-IFRROFPPSA-N 0 2 398.822 4.520 40 30 GJEBLN CCOc1ccc(-n2c(C)cc(/C=[NH+]/Cc3ccc(C(=O)[O-])cc3)c2C)cc1 ZINC000409187049 528358497 /nfs/dbraw/zinc/35/84/97/528358497.db2.gz LJRJFOUXISBXMI-BUVRLJJBSA-N 0 2 376.456 4.810 40 30 GJEBLN N=C1SC(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(O)=C1c1nccs1 ZINC000136742534 570497424 /nfs/dbraw/zinc/49/74/24/570497424.db2.gz UZFQOAVPARKGHN-SMHQWKPTSA-N 0 2 397.437 4.729 40 30 GJEBLN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)c1 ZINC000018038286 524605686 /nfs/dbraw/zinc/60/56/86/524605686.db2.gz HMGBGWHBIVTXDW-MAVBTGMRSA-N 0 2 395.528 4.611 40 30 GJEBLN Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)c1 ZINC000018038286 524605708 /nfs/dbraw/zinc/60/57/08/524605708.db2.gz HMGBGWHBIVTXDW-MAVBTGMRSA-N 0 2 395.528 4.611 40 30 GJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1 ZINC000101650692 525089252 /nfs/dbraw/zinc/08/92/52/525089252.db2.gz VXYLLMFQYPVKIZ-DRGFOCDESA-N 0 2 395.528 4.709 40 30 GJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)c(C)c1 ZINC000054979083 525091835 /nfs/dbraw/zinc/09/18/35/525091835.db2.gz IUMYWMYOKBEWND-VCGVYRDQSA-N 0 2 395.528 4.510 40 30 GJEBLN CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C ZINC000408909930 528944583 /nfs/dbraw/zinc/94/45/83/528944583.db2.gz IYSPJXIISDMPPX-QFAYSNGYSA-N 0 2 397.456 4.541 40 30 GJEBLN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100535692 570512166 /nfs/dbraw/zinc/51/21/66/570512166.db2.gz PAUWAWDGHMBVJO-BOPFTXTBSA-N 0 2 396.903 4.870 40 30 GJEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)c1 ZINC000101649848 524139535 /nfs/dbraw/zinc/13/95/35/524139535.db2.gz IARMSOGSZUKKKE-CWJYSFMFSA-N 0 2 395.528 4.510 40 30 GJEBLN C=CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000083318136 570462872 /nfs/dbraw/zinc/46/28/72/570462872.db2.gz RFBDFYSCOGJYNY-SFQUDFHCSA-N 0 2 396.830 4.720 40 30 GJEBLN CC(C)(C)c1ccc(OCCCN2c3ccc(Cl)cc3/C(=N/O)C2=O)cc1 ZINC000101102062 519039923 /nfs/dbraw/zinc/03/99/23/519039923.db2.gz HCMNRPVUNUEHEJ-NMWGTECJSA-N 0 2 386.879 4.632 40 30 GJEBLN Cc1cc(/C=N/c2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1 ZINC000038175881 526095425 /nfs/dbraw/zinc/09/54/25/526095425.db2.gz PTWTTYMHUBJRHX-REZTVBANSA-N 0 2 392.234 4.732 40 30 GJEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1C ZINC000054979077 525971151 /nfs/dbraw/zinc/97/11/51/525971151.db2.gz KBNDIVVONRRSJB-VCGVYRDQSA-N 0 2 395.528 4.510 40 30 GJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4ccc(F)cc4)o3)SC2=N)s1 ZINC000135946318 570493800 /nfs/dbraw/zinc/49/38/00/570493800.db2.gz CMZCCEDQICGLRC-JAVZXRLNSA-N 0 2 399.472 4.917 40 30 GJEBLN CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)c1 ZINC000006263829 570740380 /nfs/dbraw/zinc/74/03/80/570740380.db2.gz DMFXSRABNZTWMN-KEBDBYFISA-N 0 2 375.812 4.751 40 30 GJEBLN O=[N+]([O-])c1ccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 ZINC000004544201 204051968 /nfs/dbraw/zinc/05/19/68/204051968.db2.gz DYHMZRMRTVBYIQ-RREIPUBJSA-N 0 2 381.207 4.616 40 30 GJEBLN CCCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 ZINC000408911292 528163369 /nfs/dbraw/zinc/16/33/69/528163369.db2.gz JWJCIEWFHLWGNP-KDWIEBRMSA-N 0 2 397.456 4.623 40 30 GJEBLN COc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2)cc1 ZINC000005513505 570733609 /nfs/dbraw/zinc/73/36/09/570733609.db2.gz NJIXPJYKKCFPCO-CAOOACKPSA-N 0 2 385.055 4.676 40 30 GJEBLN COc1cc(/C=[NH+]/Cc2ccccc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059678364 570660946 /nfs/dbraw/zinc/66/09/46/570660946.db2.gz BTWMMZNFZFJQJI-BUVRLJJBSA-N 0 2 375.424 4.592 40 30 GJEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2cccn2-c2cccc(C(F)(F)F)c2)c1 ZINC000408930959 231132375 /nfs/dbraw/zinc/13/23/75/231132375.db2.gz FJMDIXIHHUGKHI-SSDVNMTOSA-N 0 2 375.306 4.861 40 30 GJEBLN CCCC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1CCCC ZINC000020581861 570268821 /nfs/dbraw/zinc/26/88/21/570268821.db2.gz AZMSBCGOVLRRRT-QQMHEVNUSA-N 0 2 395.956 4.569 40 30 GJEBLN CCCC/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1CCCC ZINC000020581861 570268822 /nfs/dbraw/zinc/26/88/22/570268822.db2.gz AZMSBCGOVLRRRT-QQMHEVNUSA-N 0 2 395.956 4.569 40 30 GJEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3c(C)cc(C)cc3C)C(=O)N2C)c1 ZINC000101650920 524155195 /nfs/dbraw/zinc/15/51/95/524155195.db2.gz VARJAKQBWSAQFY-KGNHYALCSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1cccc(/N=C2/S[C@H](CC(=O)Nc3c(C)cc(C)cc3C)C(=O)N2C)c1 ZINC000101650920 524155199 /nfs/dbraw/zinc/15/51/99/524155199.db2.gz VARJAKQBWSAQFY-KGNHYALCSA-N 0 2 395.528 4.510 40 30 GJEBLN Oc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409103028 570699318 /nfs/dbraw/zinc/69/93/18/570699318.db2.gz CQGFPYVCFKCBCB-DENHBWNVSA-N 0 2 394.578 4.668 40 30 GJEBLN Cc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(C(C)(C)C)C1=O ZINC000001436539 525243491 /nfs/dbraw/zinc/24/34/91/525243491.db2.gz HXMJPQWFSMGKJN-NKWDDMGQSA-N 0 2 395.528 4.754 40 30 GJEBLN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(C(C)(C)C)C1=O ZINC000001436539 525243509 /nfs/dbraw/zinc/24/35/09/525243509.db2.gz HXMJPQWFSMGKJN-NKWDDMGQSA-N 0 2 395.528 4.754 40 30 GJEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1 ZINC000000802268 570482787 /nfs/dbraw/zinc/48/27/87/570482787.db2.gz IMNPUSLEMBYLJN-SSDVNMTOSA-N 0 2 377.331 4.998 40 30 GJEBLN Oc1c(Cl)cc(Br)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000059514297 570660043 /nfs/dbraw/zinc/66/00/43/570660043.db2.gz FKOUTJIRIHWWCO-REZTVBANSA-N 0 2 382.670 4.864 40 30 GJEBLN Oc1c(Br)cc(Br)cc1C=Nc1ccc2nc[nH]c2c1 ZINC000005942189 526322812 /nfs/dbraw/zinc/32/28/12/526322812.db2.gz YIMZPTKKGTWFCJ-UBKPWBPPSA-N 0 2 395.054 4.544 40 30 GJEBLN O=C(C(=CNc1ccc(Cl)c(F)c1)C(=O)C(F)(F)F)c1cccs1 ZINC000100038597 527591100 /nfs/dbraw/zinc/59/11/00/527591100.db2.gz LRTQTQODOMLIPR-CLFYSBASSA-N 0 2 377.746 4.851 40 30 GJEBLN CN(C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000016186405 221358425 /nfs/dbraw/zinc/35/84/25/221358425.db2.gz BUBWEFNVPUZQNK-HZHRSRAPSA-N 0 2 375.428 4.708 40 30 GJEBLN CCCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccccc1 ZINC000408964283 528450395 /nfs/dbraw/zinc/45/03/95/528450395.db2.gz QMWPKVUXUUQFOC-JEFZPDFESA-N 0 2 397.456 4.705 40 30 GJEBLN Cc1ccccc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650671 525243060 /nfs/dbraw/zinc/24/30/60/525243060.db2.gz HAMXMUSTXPVUGF-CWJYSFMFSA-N 0 2 395.528 4.709 40 30 GJEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c1 ZINC000101650677 524607425 /nfs/dbraw/zinc/60/74/25/524607425.db2.gz JPLQYBUNOKHPRC-RSTPCFTMSA-N 0 2 395.528 4.709 40 30 GJEBLN COc1cccc(C(C)=[NH+]Nc2nnc(SCc3c(C)cc(C)cc3C)[n-]2)c1 ZINC000020344382 525757989 /nfs/dbraw/zinc/75/79/89/525757989.db2.gz TWVFVQVGLPTANS-XQNSMLJCSA-N 0 2 395.532 4.867 40 30 GJEBLN CCCCCCCCCCCCS(=O)(=O)Nc1cc(N)ccc1[N+](=O)[O-] ZINC000100959385 528125379 /nfs/dbraw/zinc/12/53/79/528125379.db2.gz HOMJOSJDXQKOOQ-UHFFFAOYSA-N 0 2 385.530 4.840 40 30 GJEBLN CCCCCCCCCCCCn1c2ccccc2nc2c(=O)[nH]c(=O)nc1-2 ZINC000001582354 570503529 /nfs/dbraw/zinc/50/35/29/570503529.db2.gz DYOODHYGYGNQRY-UHFFFAOYSA-N 0 2 382.508 4.506 40 30 GJEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 ZINC000408718008 231104891 /nfs/dbraw/zinc/10/48/91/231104891.db2.gz BCIJPJZBOJPRRG-LPYMAVHISA-N 0 2 386.367 4.768 40 30 GJEBLN O=[N+]([O-])c1ccc(O)c(/N=C/c2cccn2-c2ccc(Br)cc2)c1 ZINC000059301871 570655161 /nfs/dbraw/zinc/65/51/61/570655161.db2.gz BJXFQTRNSDGGQL-YBFXNURJSA-N 0 2 386.205 4.604 40 30 GJEBLN Cc1oc(/N=C/c2cc(Br)cc(Br)c2O)c(C#N)c1C ZINC000409084873 534536671 /nfs/dbraw/zinc/53/66/71/534536671.db2.gz NFQASMWUSQLICH-NGYBGAFCSA-N 0 2 398.054 4.749 40 30 GJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)cc1 ZINC000101650689 525092682 /nfs/dbraw/zinc/09/26/82/525092682.db2.gz VXYLLMFQYPVKIZ-RSTPCFTMSA-N 0 2 395.528 4.709 40 30 GJEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C)cc1C ZINC000101649839 525970604 /nfs/dbraw/zinc/97/06/04/525970604.db2.gz OUXMUNNKWZMJCN-CCWVLBSLSA-N 0 2 395.528 4.510 40 30 GJEBLN O=c1oc(=S)[nH]nc1-c1ccccc1N=Cc1ccc(Cl)c(Cl)c1 ZINC000054363831 570741974 /nfs/dbraw/zinc/74/19/74/570741974.db2.gz GMRJXGFUXACUPI-UFWORHAWSA-N 0 2 378.240 4.817 40 30 GJEBLN COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)S2)cc1 ZINC000408963614 534025268 /nfs/dbraw/zinc/02/52/68/534025268.db2.gz CUEBJAPDDZDKNM-RIYZIHGNSA-N 0 2 395.267 4.599 40 30 GJEBLN Cc1ccc(/N=C2\S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C(C)C)cc1 ZINC000408915719 534252102 /nfs/dbraw/zinc/25/21/02/534252102.db2.gz QUCGISJADPWDKM-QFAYSNGYSA-N 0 2 397.456 4.621 40 30 GJEBLN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NNc1cccc(C)c1C ZINC000100538373 520899050 /nfs/dbraw/zinc/89/90/50/520899050.db2.gz KCYJGJVFAAFWJA-LYBHJNIJSA-N 0 2 389.484 4.618 40 30 GJEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2C)cc1C ZINC000101649836 525971006 /nfs/dbraw/zinc/97/10/06/525971006.db2.gz OUXMUNNKWZMJCN-KGNHYALCSA-N 0 2 395.528 4.510 40 30 GJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(Cl)cc3Cl)SC2=N)s1 ZINC000136782567 570368339 /nfs/dbraw/zinc/36/83/39/570368339.db2.gz RJIJOZSUVKSBHG-NXTHYYAMSA-N 0 2 384.313 4.825 40 30 GJEBLN COc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c(OC)c1 ZINC000006145639 523466447 /nfs/dbraw/zinc/46/64/47/523466447.db2.gz YEQFWWYVZQYINR-OEAKJJBVSA-N 0 2 392.411 4.659 40 30 GJEBLN Oc1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1-c1nc2ccccc2o1 ZINC000016545303 526342347 /nfs/dbraw/zinc/34/23/47/526342347.db2.gz FNZNXFKCIZHTFH-PCLIKHOPSA-N 0 2 399.450 4.788 40 30 GJEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000104815777 570303586 /nfs/dbraw/zinc/30/35/86/570303586.db2.gz JVMUCYDWUTWWED-RBUKOAKNSA-N 0 2 397.265 4.779 40 30 GJEBLN O=C([O-])c1cc(/C=N/c2c3ccccc3[nH+]c3ccccc32)c2c(c1)COCO2 ZINC000005660820 206624278 /nfs/dbraw/zinc/62/42/78/206624278.db2.gz ZMAFSNMALHMOBB-BHGWPJFGSA-N 0 2 384.391 4.703 40 30 GJEBLN COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1 ZINC000005004556 570423304 /nfs/dbraw/zinc/42/33/04/570423304.db2.gz XAPAGMXWSVXITM-WSDLNYQXSA-N 0 2 389.367 4.868 40 30 GJEBLN C=CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000083327752 570462658 /nfs/dbraw/zinc/46/26/58/570462658.db2.gz LJGICQSTWJOHNK-SFQUDFHCSA-N 0 2 396.830 4.720 40 30 GJEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000101651195 524290734 /nfs/dbraw/zinc/29/07/34/524290734.db2.gz MDFCMRHYWBXYAS-KGNHYALCSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(C)C2=O)c(C)c1 ZINC000101651195 524290743 /nfs/dbraw/zinc/29/07/43/524290743.db2.gz MDFCMRHYWBXYAS-KGNHYALCSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1ccccc1NC(=O)CC1S/C(=N\c2ccccc2)N(C(C)(C)C)C1=O ZINC000018086357 525243664 /nfs/dbraw/zinc/24/36/64/525243664.db2.gz HXMJPQWFSMGKJN-GLEDVZQVSA-N 0 2 395.528 4.754 40 30 GJEBLN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(C(C)(C)C)C1=O ZINC000018086357 525243679 /nfs/dbraw/zinc/24/36/79/525243679.db2.gz HXMJPQWFSMGKJN-GLEDVZQVSA-N 0 2 395.528 4.754 40 30 GJEBLN Cc1ccc2oc(-c3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3O)nc2c1 ZINC000013476654 524086116 /nfs/dbraw/zinc/08/61/16/524086116.db2.gz OHGNYEIAULVSHW-SSDVNMTOSA-N 0 2 389.367 4.873 40 30 GJEBLN Cc1cccc(/N=C2/SC(CC(=O)Nc3c(C)cc(C)cc3C)C(=O)N2C)c1 ZINC000101650916 524155343 /nfs/dbraw/zinc/15/53/43/524155343.db2.gz VARJAKQBWSAQFY-CCWVLBSLSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1cccc(/N=C2/S[C@@H](CC(=O)Nc3c(C)cc(C)cc3C)C(=O)N2C)c1 ZINC000101650916 524155349 /nfs/dbraw/zinc/15/53/49/524155349.db2.gz VARJAKQBWSAQFY-CCWVLBSLSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)c1 ZINC000017747852 524606616 /nfs/dbraw/zinc/60/66/16/524606616.db2.gz HMGBGWHBIVTXDW-COPMAWBXSA-N 0 2 395.528 4.611 40 30 GJEBLN Cc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CC(C)C)C2=O)c1 ZINC000017747852 524606634 /nfs/dbraw/zinc/60/66/34/524606634.db2.gz HMGBGWHBIVTXDW-COPMAWBXSA-N 0 2 395.528 4.611 40 30 GJEBLN COc1cc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc([N+](=O)[O-])c1O ZINC000059843795 522001272 /nfs/dbraw/zinc/00/12/72/522001272.db2.gz CXPSMLJOENIAJS-WSDLNYQXSA-N 0 2 388.383 4.603 40 30 GJEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3cccc(C)c3C)C(=O)N2C)cc1C ZINC000054979078 525970537 /nfs/dbraw/zinc/97/05/37/525970537.db2.gz KBNDIVVONRRSJB-CWJYSFMFSA-N 0 2 395.528 4.510 40 30 GJEBLN CCOc1ccc(-n2c(C)cc(/C=N/c3cc([N+](=O)[O-])ccc3O)c2C)cc1 ZINC000409187936 528359203 /nfs/dbraw/zinc/35/92/03/528359203.db2.gz VUPPRUPGTCMZSK-LPYMAVHISA-N 0 2 379.416 4.857 40 30 GJEBLN CCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C ZINC000408915382 528944544 /nfs/dbraw/zinc/94/45/44/528944544.db2.gz ZYIOFOWWYIGLMS-OUYOUGTCSA-N 0 2 397.456 4.541 40 30 GJEBLN CCCC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1CCCC ZINC000020581856 570268882 /nfs/dbraw/zinc/26/88/82/570268882.db2.gz AZMSBCGOVLRRRT-YGCDDZCOSA-N 0 2 395.956 4.569 40 30 GJEBLN CCCC/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1CCCC ZINC000020581856 570268884 /nfs/dbraw/zinc/26/88/84/570268884.db2.gz AZMSBCGOVLRRRT-YGCDDZCOSA-N 0 2 395.956 4.569 40 30 GJEBLN COc1cc(/C=[NH+]/Cc2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965453 533480703 /nfs/dbraw/zinc/48/07/03/533480703.db2.gz HOVYNGJJEKUBEV-BUVRLJJBSA-N 0 2 375.424 4.592 40 30 GJEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(C(C)C)cc3)N(C)C2=O)c1 ZINC000101650683 524607443 /nfs/dbraw/zinc/60/74/43/524607443.db2.gz JPLQYBUNOKHPRC-DRGFOCDESA-N 0 2 395.528 4.709 40 30 GJEBLN O=C1c2ccc(/C=N/O)cc2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 ZINC000004265561 570364365 /nfs/dbraw/zinc/36/43/65/570364365.db2.gz LKLZIHVTXLMWTO-LRNAUUFOSA-N 0 2 389.021 4.884 40 30 GJEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000005416503 570438433 /nfs/dbraw/zinc/43/84/33/570438433.db2.gz JVMUCYDWUTWWED-RTBURBONSA-N 0 2 397.265 4.779 40 30 GJEBLN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000059105860 570649166 /nfs/dbraw/zinc/64/91/66/570649166.db2.gz KPSZCYYCPHYMQM-NTUHNPAUSA-N 0 2 383.231 4.730 40 30 GJEBLN COc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000005004564 570652725 /nfs/dbraw/zinc/65/27/25/570652725.db2.gz UBLXKHSNMZWWCM-WSDLNYQXSA-N 0 2 389.367 4.868 40 30 GJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)c(C)c1 ZINC000054979084 525090898 /nfs/dbraw/zinc/09/08/98/525090898.db2.gz IUMYWMYOKBEWND-CWJYSFMFSA-N 0 2 395.528 4.510 40 30 GJEBLN CCc1nnc(C2=C(O)C(=Cc3cccc(Cl)c3Cl)SC2=N)s1 ZINC000137383829 570500103 /nfs/dbraw/zinc/50/01/03/570500103.db2.gz UCPKGIBDIXCKCS-LIWMPSKCSA-N 0 2 384.313 4.825 40 30 GJEBLN O=C(/C=C/c1cc(Br)c(O)c(Br)c1)c1ccccc1 ZINC000084415183 570647192 /nfs/dbraw/zinc/64/71/92/570647192.db2.gz WWZOZGUCTFZUAM-VOTSOKGWSA-N 0 2 382.051 4.813 40 30 GJEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000005416510 220867004 /nfs/dbraw/zinc/86/70/04/220867004.db2.gz JVMUCYDWUTWWED-MOPGFXCFSA-N 0 2 397.265 4.779 40 30 GJEBLN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)c(C)c3)C(=O)N2C)cc1C ZINC000008815994 221059648 /nfs/dbraw/zinc/05/96/48/221059648.db2.gz UKSRJSUJNJCYRC-DRGFOCDESA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)c1 ZINC000101649843 524140150 /nfs/dbraw/zinc/14/01/50/524140150.db2.gz IARMSOGSZUKKKE-VCGVYRDQSA-N 0 2 395.528 4.510 40 30 GJEBLN Cc1ccccc1NC(=O)CC1S/C(=N/c2ccc(C(C)C)cc2)N(C)C1=O ZINC000101650667 525242115 /nfs/dbraw/zinc/24/21/15/525242115.db2.gz HAMXMUSTXPVUGF-VCGVYRDQSA-N 0 2 395.528 4.709 40 30 GJEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000104815785 570303567 /nfs/dbraw/zinc/30/35/67/570303567.db2.gz JVMUCYDWUTWWED-OALUTQOASA-N 0 2 397.265 4.779 40 30 GJEBLN CC1=NN(c2ccc(C)cc2C)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100507686 570506152 /nfs/dbraw/zinc/50/61/52/570506152.db2.gz DOVIPLHGNQPNGK-PDGQHHTCSA-N 0 2 390.512 4.834 40 30 GJEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1O ZINC000005005925 570652598 /nfs/dbraw/zinc/65/25/98/570652598.db2.gz YGKOIYORVZVAID-SSDVNMTOSA-N 0 2 377.331 4.998 40 30 GJEBLN