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@H](Oc1cccc2ccccc21)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000193178106 240051759 /nfs/dbraw/zinc/05/17/59/240051759.db2.gz OJPHKSXCKDBJAS-NSHDSACASA-N 0 2 331.335 2.712 40 30 EFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c1 ZINC000408527379 242551647 /nfs/dbraw/zinc/55/16/47/242551647.db2.gz NMDKGEPQWXIEPL-HNNXBMFYSA-N 0 2 339.326 2.736 40 30 EFEBLN N#Cc1cccc([C@H]([NH2+]CCc2cccc(F)c2)[P@](=O)([O-])O)c1 ZINC000012998745 207263656 /nfs/dbraw/zinc/26/36/56/207263656.db2.gz KWWLXVFHVDONPA-MRXNPFEDSA-N 0 2 334.287 2.706 40 30 EFEBLN N#Cc1cccc([C@H]([NH2+]CCc2cccc(F)c2)[P@@](=O)([O-])O)c1 ZINC000012998745 207263660 /nfs/dbraw/zinc/26/36/60/207263660.db2.gz KWWLXVFHVDONPA-MRXNPFEDSA-N 0 2 334.287 2.706 40 30 EFEBLN N#CC1C(=O)N=C2Nc3ccccc3N2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020637444 303166678 /nfs/dbraw/zinc/16/66/78/303166678.db2.gz RFWWCRPFAIBCCN-IUODEOHRSA-N 0 2 333.307 2.604 40 30 EFEBLN NC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000100277606 303290181 /nfs/dbraw/zinc/29/01/81/303290181.db2.gz KOVLWMKSLDDAAI-AQIFWMOJSA-N 0 2 347.396 2.722 40 30 EFEBLN CC(C)c1nnc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)o1 ZINC000097379314 323214819 /nfs/dbraw/zinc/21/48/19/323214819.db2.gz KMHANEBADIHKKO-UHFFFAOYSA-N 0 2 326.765 2.519 40 30 EFEBLN CC/N=C1/SC(CC(=O)Nc2ccc(C)cc2C)C(=O)N1CC ZINC000007883618 471645542 /nfs/dbraw/zinc/64/55/42/471645542.db2.gz LSGCLMYUAGUOKE-IAFNSTAXSA-N 0 2 333.457 2.972 40 30 EFEBLN CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1CC ZINC000007883618 471645545 /nfs/dbraw/zinc/64/55/45/471645545.db2.gz LSGCLMYUAGUOKE-IAFNSTAXSA-N 0 2 333.457 2.972 40 30 EFEBLN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=Cc1cc(Cl)cc(Cl)c1O ZINC000019118071 471977083 /nfs/dbraw/zinc/97/70/83/471977083.db2.gz AIDQXOORIDVFHA-DNIHCHEOSA-N 0 2 328.155 2.537 40 30 EFEBLN N#C[C@H](C(=O)c1cnn(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1 ZINC000121529697 472866514 /nfs/dbraw/zinc/86/65/14/472866514.db2.gz PGDKHLMVGNWWLZ-CYBMUJFWSA-N 0 2 346.325 2.773 40 30 EFEBLN O=C(C[C@H]1C=CCC1)NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000096452584 473429157 /nfs/dbraw/zinc/42/91/57/473429157.db2.gz ZZAGXPXYKRADLK-AWEZNQCLSA-N 0 2 345.424 2.933 40 30 EFEBLN CCc1cc(C2CC2)nc(NS(=O)(=O)c2ccc(C#N)cc2F)n1 ZINC000195579796 474102356 /nfs/dbraw/zinc/10/23/56/474102356.db2.gz CGXLPBYCXAOBMN-UHFFFAOYSA-N 0 2 346.387 2.728 40 30 EFEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2F)C1=O ZINC000408527974 476967033 /nfs/dbraw/zinc/96/70/33/476967033.db2.gz PORDOONRPYUUOM-LBPRGKRZSA-N 0 2 339.326 2.736 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000408527572 476967207 /nfs/dbraw/zinc/96/72/07/476967207.db2.gz OVUJDOLXWYPIJH-HNNXBMFYSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(C)c3)C2=O)cc1 ZINC000408526592 476967352 /nfs/dbraw/zinc/96/73/52/476967352.db2.gz FGHQVYGCWBXTCM-INIZCTEOSA-N 0 2 335.363 2.905 40 30 EFEBLN C/N=C1/SC(CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000102958557 219243566 /nfs/dbraw/zinc/24/35/66/219243566.db2.gz QIZMBWYHLFUBCH-OIRDJALBSA-N 0 2 346.239 2.882 40 30 EFEBLN C/N=C1/S[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000102958557 219243568 /nfs/dbraw/zinc/24/35/68/219243568.db2.gz QIZMBWYHLFUBCH-OIRDJALBSA-N 0 2 346.239 2.882 40 30 EFEBLN O=C(NS(=O)(=O)c1cccnc1)[C@@H]1C[C@H]1c1cccc(F)c1F ZINC000076761047 238827047 /nfs/dbraw/zinc/82/70/47/238827047.db2.gz MNSYERLNWIWIBW-NWDGAFQWSA-N 0 2 338.335 2.809 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408526521 242551576 /nfs/dbraw/zinc/55/15/76/242551576.db2.gz CUBXUIQUEFHWPK-MRXNPFEDSA-N 0 2 335.363 2.905 40 30 EFEBLN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N=Cc1cc(Cl)cc(Cl)c1O ZINC000019118067 212000682 /nfs/dbraw/zinc/00/06/82/212000682.db2.gz AIDQXOORIDVFHA-FYEKIPRVSA-N 0 2 328.155 2.537 40 30 EFEBLN Cc1nc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)cc(C2CC2)n1 ZINC000097101514 323213928 /nfs/dbraw/zinc/21/39/28/323213928.db2.gz CNAJZLAYLVSWOK-UHFFFAOYSA-N 0 2 348.815 2.988 40 30 EFEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2N2CCOCC2)c1 ZINC000003191564 471434275 /nfs/dbraw/zinc/43/42/75/471434275.db2.gz QMMLBSGCPDSRIF-LDADJPATSA-N 0 2 327.340 2.888 40 30 EFEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(C[NH+]3CCOCC3)cc2)c1[O-] ZINC000005995963 471529349 /nfs/dbraw/zinc/52/93/49/471529349.db2.gz ITGBYSRFMMGLRJ-XDHOZWIPSA-N 0 2 341.367 2.883 40 30 EFEBLN COc1ccc2nc(NS(=O)(=O)c3cccc(C#N)c3)sc2c1 ZINC000028577738 472229733 /nfs/dbraw/zinc/22/97/33/472229733.db2.gz JPCBLJDZCACQEL-UHFFFAOYSA-N 0 2 345.405 2.977 40 30 EFEBLN C=CCSc1nnc(NS(=O)(=O)Cc2ccccc2)s1 ZINC000225449939 474213541 /nfs/dbraw/zinc/21/35/41/474213541.db2.gz OGILMTPDWHIHFT-UHFFFAOYSA-N 0 2 327.456 2.758 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000408526954 476966446 /nfs/dbraw/zinc/96/64/46/476966446.db2.gz IHKFUECFHFDAHX-HNNXBMFYSA-N 0 2 339.326 2.736 40 30 EFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)c1 ZINC000408528944 476966609 /nfs/dbraw/zinc/96/66/09/476966609.db2.gz XYQXPQSIGWWQMY-CYBMUJFWSA-N 0 2 339.326 2.736 40 30 EFEBLN CC(C)(C)C(=O)N1CCC[C@H](C(=O)C(C#N)=C(O)c2ccccc2)C1 ZINC000102765879 219229209 /nfs/dbraw/zinc/22/92/09/219229209.db2.gz ZBLUBGKVVIRIQQ-HOTGVXAUSA-N 0 2 340.423 2.863 40 30 EFEBLN NC(=S)C(=S)/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000035188678 213013296 /nfs/dbraw/zinc/01/32/96/213013296.db2.gz FQQQTXMMVIIHTR-UUASQNMZSA-N 0 2 335.366 2.593 40 30 EFEBLN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408526879 242551748 /nfs/dbraw/zinc/55/17/48/242551748.db2.gz HPECQFROLYNKHC-CQSZACIVSA-N 0 2 335.363 2.905 40 30 EFEBLN COc1ccc(CC[NH2+][C@@H](c2ccc(C#N)cc2)[P@@](=O)([O-])O)cc1 ZINC000012949492 295121242 /nfs/dbraw/zinc/12/12/42/295121242.db2.gz KNQNRJFWNMQEKV-QGZVFWFLSA-N 0 2 346.323 2.575 40 30 EFEBLN COc1ccc(CC[NH2+][C@@H](c2ccc(C#N)cc2)[P@](=O)([O-])O)cc1 ZINC000012949492 295121243 /nfs/dbraw/zinc/12/12/43/295121243.db2.gz KNQNRJFWNMQEKV-QGZVFWFLSA-N 0 2 346.323 2.575 40 30 EFEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(F)cc2)C1=O ZINC000408528228 302103992 /nfs/dbraw/zinc/10/39/92/302103992.db2.gz UOHNYWGPXFGQOH-AWEZNQCLSA-N 0 2 339.326 2.736 40 30 EFEBLN NC(=O)[C@H]1C2=C(CCCC2)S[C@@H]1/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000006240342 303324367 /nfs/dbraw/zinc/32/43/67/303324367.db2.gz KOVLWMKSLDDAAI-BIHVFNQBSA-N 0 2 347.396 2.722 40 30 EFEBLN N#Cc1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccn2)c1 ZINC000097235902 323214372 /nfs/dbraw/zinc/21/43/72/323214372.db2.gz MPECFLFBJLKRNN-UHFFFAOYSA-N 0 2 327.287 2.773 40 30 EFEBLN O=[N+]([O-])c1cccc(C=NN2C(=S)N=NC2c2ccccc2)c1O ZINC000000344585 471349761 /nfs/dbraw/zinc/34/97/61/471349761.db2.gz CVSMYRJMGRMKLO-CXUHLZMHSA-N 0 2 341.352 2.730 40 30 EFEBLN CC/N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1 ZINC000006349365 471542143 /nfs/dbraw/zinc/54/21/43/471542143.db2.gz VKUGQJUYVJEFAA-VIFPVBQESA-N 0 2 346.239 2.930 40 30 EFEBLN CC/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1 ZINC000006349365 471542146 /nfs/dbraw/zinc/54/21/46/471542146.db2.gz VKUGQJUYVJEFAA-VIFPVBQESA-N 0 2 346.239 2.930 40 30 EFEBLN CCNC(=S)N/N=C/c1cc(Cl)c(O)c(Br)c1 ZINC000006843269 471573242 /nfs/dbraw/zinc/57/32/42/471573242.db2.gz NXVFGADRZIOJJX-LHHJGKSTSA-N 0 2 336.642 2.626 40 30 EFEBLN COc1ccccc1[C@H](C#N)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000097374761 472493810 /nfs/dbraw/zinc/49/38/10/472493810.db2.gz HNEQZFFVIAWTJB-NSHDSACASA-N 0 2 336.269 2.813 40 30 EFEBLN CCn1cc(S(=O)(=O)NC(=O)CCc2c[nH]c3ccccc23)cn1 ZINC000096453129 473428774 /nfs/dbraw/zinc/42/87/74/473428774.db2.gz OCCRKYLBCWMQCF-UHFFFAOYSA-N 0 2 346.412 2.662 40 30 EFEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1 ZINC000408528710 476966536 /nfs/dbraw/zinc/96/65/36/476966536.db2.gz WDBSFTKPEWXPET-CQSZACIVSA-N 0 2 341.754 2.942 40 30 EFEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2F)C1=O ZINC000408527662 476967020 /nfs/dbraw/zinc/96/70/20/476967020.db2.gz PORDOONRPYUUOM-GFCCVEGCSA-N 0 2 339.326 2.736 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408528158 476967465 /nfs/dbraw/zinc/96/74/65/476967465.db2.gz STQWQHFQCQAWJC-ZDUSSCGKSA-N 0 2 339.326 2.736 40 30 EFEBLN C#CCOc1c(Cl)cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1OCC ZINC000408816459 476973718 /nfs/dbraw/zinc/97/37/18/476973718.db2.gz TZTGFSYHILMSKS-BXUZGUMPSA-N 0 2 341.816 2.539 40 30 EFEBLN O=C(C=Cc1ccc(O)c(O)c1)C=C(O)C=Cc1ccc(O)c(O)c1 ZINC000001651128 527612228 /nfs/dbraw/zinc/61/22/28/527612228.db2.gz OJFGQVZAISEIPG-IJIVKGSJSA-N 0 2 340.331 2.764 40 30 in-vitro EFEBLN N#Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1Br ZINC000390835327 323781314 /nfs/dbraw/zinc/78/13/14/323781314.db2.gz KVVUNAILMMPZHK-UHFFFAOYSA-N 0 2 338.186 2.517 40 30 EFEBLN O=C(NS(=O)(=O)c1cccnc1)[C@@H]1C[C@@H]1c1cccc(F)c1F ZINC000076761051 472400147 /nfs/dbraw/zinc/40/01/47/472400147.db2.gz MNSYERLNWIWIBW-VXGBXAGGSA-N 0 2 338.335 2.809 40 30 EFEBLN COc1ccccc1[C@@H](C#N)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000097374759 472492813 /nfs/dbraw/zinc/49/28/13/472492813.db2.gz HNEQZFFVIAWTJB-LLVKDONJSA-N 0 2 336.269 2.813 40 30 EFEBLN CC(=O)C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000100006437 472524540 /nfs/dbraw/zinc/52/45/40/472524540.db2.gz CNZIQHGDUXRUJS-QXQCEJBPSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN N#Cc1nc(NC(=O)c2ccc(Oc3cccnc3)cc2)[nH]c1C#N ZINC000063288983 472766244 /nfs/dbraw/zinc/76/62/44/472766244.db2.gz WMPZPIVFYILTJZ-UHFFFAOYSA-N 0 2 330.307 2.593 40 30 EFEBLN C[N@H+](CC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)Cc1ccccc1 ZINC000096485547 473444296 /nfs/dbraw/zinc/44/42/96/473444296.db2.gz XNGMUANREDEYRM-UHFFFAOYSA-N 0 2 336.388 2.603 40 30 EFEBLN C[N@@H+](CC(=O)[N-]S(=O)(=O)c1ccc(F)cc1)Cc1ccccc1 ZINC000096485547 473444302 /nfs/dbraw/zinc/44/43/02/473444302.db2.gz XNGMUANREDEYRM-UHFFFAOYSA-N 0 2 336.388 2.603 40 30 EFEBLN Cc1ccc(C#N)cc1S(=O)(=O)Nc1cc(CC(C)(C)C)nn1C ZINC000114850144 473514173 /nfs/dbraw/zinc/51/41/73/473514173.db2.gz FRCLGMVUVSRLAA-UHFFFAOYSA-N 0 2 346.456 2.990 40 30 EFEBLN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408526421 476967196 /nfs/dbraw/zinc/96/71/96/476967196.db2.gz AMXKUSHUKKVAMB-LBPRGKRZSA-N 0 2 339.326 2.736 40 30 EFEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(F)cc1 ZINC000408528261 476967243 /nfs/dbraw/zinc/96/72/43/476967243.db2.gz VAHDDYVPZUSZDC-LBPRGKRZSA-N 0 2 343.289 2.566 40 30 EFEBLN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408526416 476967255 /nfs/dbraw/zinc/96/72/55/476967255.db2.gz AMXKUSHUKKVAMB-GFCCVEGCSA-N 0 2 339.326 2.736 40 30 EFEBLN C#CCOc1c(Cl)cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1OCC ZINC000408816496 476973565 /nfs/dbraw/zinc/97/35/65/476973565.db2.gz TZTGFSYHILMSKS-SMDDNHRTSA-N 0 2 341.816 2.539 40 30 EFEBLN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N(CC)C1=O ZINC000017991707 201992430 /nfs/dbraw/zinc/99/24/30/201992430.db2.gz SZPDIDVXMXQKPT-ZNZSVTJWSA-N 0 2 339.848 2.818 40 30 EFEBLN CCNC(=O)CC1S/C(=N\c2ccc(Cl)cc2)N(CC)C1=O ZINC000017991707 201992433 /nfs/dbraw/zinc/99/24/33/201992433.db2.gz SZPDIDVXMXQKPT-ZNZSVTJWSA-N 0 2 339.848 2.818 40 30 EFEBLN CCC/N=C1/NC(=O)C(CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000021133259 202062420 /nfs/dbraw/zinc/06/24/20/202062420.db2.gz YVDUTEYUUXDPBU-LLVKDONJSA-N 0 2 343.811 2.805 40 30 EFEBLN CCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000021133259 202062421 /nfs/dbraw/zinc/06/24/21/202062421.db2.gz YVDUTEYUUXDPBU-LLVKDONJSA-N 0 2 343.811 2.805 40 30 EFEBLN O=C(C[C@@H]1C=CCC1)NS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000096452585 257834392 /nfs/dbraw/zinc/83/43/92/257834392.db2.gz ZZAGXPXYKRADLK-CQSZACIVSA-N 0 2 345.424 2.933 40 30 EFEBLN COCCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O ZINC000006482889 471546986 /nfs/dbraw/zinc/54/69/86/471546986.db2.gz VORGXWCQEJRSQU-FRKPEAEDSA-N 0 2 336.244 2.534 40 30 EFEBLN O=C(C[C@H]1S/C(=N/C2CCCCC2)NC1=O)NC1CCCCC1 ZINC000010474332 471736698 /nfs/dbraw/zinc/73/66/98/471736698.db2.gz JJTHVXCUYQWGRC-CQSZACIVSA-N 0 2 337.489 2.746 40 30 EFEBLN CC/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)ccc2Cl)S1 ZINC000016577112 471941231 /nfs/dbraw/zinc/94/12/31/471941231.db2.gz SBHZUGFZEWOPJZ-SNVBAGLBSA-N 0 2 346.239 2.930 40 30 EFEBLN CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1 ZINC000016577112 471941232 /nfs/dbraw/zinc/94/12/32/471941232.db2.gz SBHZUGFZEWOPJZ-SNVBAGLBSA-N 0 2 346.239 2.930 40 30 EFEBLN CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc2c(c1)OCCO2 ZINC000102970645 472602374 /nfs/dbraw/zinc/60/23/74/472602374.db2.gz JRYQSGCGMSHYHY-JZJYNLBNSA-N 0 2 336.351 2.648 40 30 EFEBLN N#Cc1ccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)cc1 ZINC000079321173 472848283 /nfs/dbraw/zinc/84/82/83/472848283.db2.gz DEGWWLBUKDPECD-UHFFFAOYSA-N 0 2 338.392 2.604 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000408527057 476966673 /nfs/dbraw/zinc/96/66/73/476966673.db2.gz JSELDBXJMFLFSP-MRXNPFEDSA-N 0 2 335.363 2.905 40 30 EFEBLN C#CCOc1c(Cl)cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1OCC ZINC000408816460 476974057 /nfs/dbraw/zinc/97/40/57/476974057.db2.gz TZTGFSYHILMSKS-FZMZJTMJSA-N 0 2 341.816 2.539 40 30 EFEBLN CC(=O)C1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000004685855 210247174 /nfs/dbraw/zinc/24/71/74/210247174.db2.gz SZINUGQCTHLQAZ-JCURWCKSSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1cccs1 ZINC000014163290 262503510 /nfs/dbraw/zinc/50/35/10/262503510.db2.gz VECLYMWMCMMIDQ-DGCLKSJQSA-N 0 2 336.376 2.863 40 30 EFEBLN N#CC1C(=O)N=C2Nc3ccccc3N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020637805 303166683 /nfs/dbraw/zinc/16/66/83/303166683.db2.gz GYPHVSSUEGKJIZ-IUODEOHRSA-N 0 2 333.307 2.604 40 30 EFEBLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(N(C)C)cc2)cc1 ZINC000000158170 471329129 /nfs/dbraw/zinc/32/91/29/471329129.db2.gz GRIAZRCYPXFJJF-UHFFFAOYSA-N 0 2 333.413 2.776 40 30 in-vivo EFEBLN O=C(Cc1nc2cc(Cl)cc([N+](=O)[O-])c2[nH]c1=O)c1ccco1 ZINC000008651669 471697351 /nfs/dbraw/zinc/69/73/51/471697351.db2.gz ZHXWOZFNUJHNRW-TWGQIWQCSA-N 0 2 333.687 2.972 40 30 EFEBLN N#Cc1cccc([C@@H]([NH2+]CCc2cccc(F)c2)[P@](=O)([O-])O)c1 ZINC000012998747 471811288 /nfs/dbraw/zinc/81/12/88/471811288.db2.gz KWWLXVFHVDONPA-INIZCTEOSA-N 0 2 334.287 2.706 40 30 EFEBLN N#Cc1cccc([C@@H]([NH2+]CCc2cccc(F)c2)[P@@](=O)([O-])O)c1 ZINC000012998747 471811296 /nfs/dbraw/zinc/81/12/96/471811296.db2.gz KWWLXVFHVDONPA-INIZCTEOSA-N 0 2 334.287 2.706 40 30 EFEBLN CCNC(=O)C[C@@H]1S/C(=N\c2cccc(Cl)c2C)N(C)C1=O ZINC000013116592 471817022 /nfs/dbraw/zinc/81/70/22/471817022.db2.gz VLQHXQRTOROOIK-ZNZSVTJWSA-N 0 2 339.848 2.736 40 30 EFEBLN CCNC(=O)C[C@H]1S/C(=N\c2ccc(Cl)cc2)N(CC)C1=O ZINC000018100248 471969383 /nfs/dbraw/zinc/96/93/83/471969383.db2.gz SZPDIDVXMXQKPT-LOPKLFAVSA-N 0 2 339.848 2.818 40 30 EFEBLN CCNC(=O)CC1S/C(=N\c2ccc(Cl)cc2)N(CC)C1=O ZINC000018100248 471969387 /nfs/dbraw/zinc/96/93/87/471969387.db2.gz SZPDIDVXMXQKPT-LOPKLFAVSA-N 0 2 339.848 2.818 40 30 EFEBLN O=[N+]([O-])c1cccc(C=NNc2nnc3c4ccccc4[nH]c3n2)c1O ZINC000036143324 472001086 /nfs/dbraw/zinc/00/10/86/472001086.db2.gz NGQOOZFSDQRCBC-IUXPMGMMSA-N 0 2 349.310 2.566 40 30 EFEBLN O=C(NS(=O)(=O)c1cccnc1)[C@H]1C[C@H]1c1cccc(F)c1F ZINC000076761041 472399796 /nfs/dbraw/zinc/39/97/96/472399796.db2.gz MNSYERLNWIWIBW-RYUDHWBXSA-N 0 2 338.335 2.809 40 30 EFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c1 ZINC000408527382 476966959 /nfs/dbraw/zinc/96/69/59/476966959.db2.gz NMDKGEPQWXIEPL-OAHLLOKOSA-N 0 2 339.326 2.736 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408528157 476967046 /nfs/dbraw/zinc/96/70/46/476967046.db2.gz STQWQHFQCQAWJC-CYBMUJFWSA-N 0 2 339.326 2.736 40 30 EFEBLN C#CCOc1c(Cl)cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1OCC ZINC000408816493 476973610 /nfs/dbraw/zinc/97/36/10/476973610.db2.gz TZTGFSYHILMSKS-RISCZKNCSA-N 0 2 341.816 2.539 40 30 EFEBLN Cc1ccccc1NC(=O)CC1S/C(=N\Cc2ccco2)NC1=O ZINC000021224356 525242641 /nfs/dbraw/zinc/24/26/41/525242641.db2.gz VJWWPBKHHDCGRA-CQSZACIVSA-N 0 2 343.408 2.704 40 30 EFEBLN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\Cc2ccco2)NC1=O ZINC000021224356 525242649 /nfs/dbraw/zinc/24/26/49/525242649.db2.gz VJWWPBKHHDCGRA-CQSZACIVSA-N 0 2 343.408 2.704 40 30 EFEBLN COc1cccc(NC(=S)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000034892170 212995329 /nfs/dbraw/zinc/99/53/29/212995329.db2.gz FQPZUNLCWOMPDV-CXUHLZMHSA-N 0 2 346.368 2.630 40 30 EFEBLN COc1cc(O)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C ZINC000006030648 295004499 /nfs/dbraw/zinc/00/44/99/295004499.db2.gz SYNGDIBHUPXIQA-QZTNRIJFSA-N 0 2 338.743 2.507 40 30 endogenous,in-man EFEBLN O=C(Cc1nc2cc(Cl)cc([N+](=O)[O-])c2[nH]c1=O)c1ccco1 ZINC000104238072 303518523 /nfs/dbraw/zinc/51/85/23/303518523.db2.gz ZHXWOZFNUJHNRW-RMKNXTFCSA-N 0 2 333.687 2.972 40 30 EFEBLN N#Cc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C(F)(F)F ZINC000083577287 473352041 /nfs/dbraw/zinc/35/20/41/473352041.db2.gz QMNQNEXQUCSGSQ-UHFFFAOYSA-N 0 2 345.277 2.912 40 30 EFEBLN N#C[C@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccccc1 ZINC000004992866 471481831 /nfs/dbraw/zinc/48/18/31/471481831.db2.gz HZHYORWHHAIAJB-HUUCEWRRSA-N 0 2 330.347 2.643 40 30 EFEBLN N#CC1=C(O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccccc1 ZINC000004992866 471481834 /nfs/dbraw/zinc/48/18/34/471481834.db2.gz HZHYORWHHAIAJB-HUUCEWRRSA-N 0 2 330.347 2.643 40 30 EFEBLN CC/N=C1/SC(CC(=O)Nc2ccc(C)cc2C)C(=O)N1CC ZINC000007883617 471645119 /nfs/dbraw/zinc/64/51/19/471645119.db2.gz LSGCLMYUAGUOKE-YWMAMYRUSA-N 0 2 333.457 2.972 40 30 EFEBLN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1CC ZINC000007883617 471645142 /nfs/dbraw/zinc/64/51/42/471645142.db2.gz LSGCLMYUAGUOKE-YWMAMYRUSA-N 0 2 333.457 2.972 40 30 EFEBLN C/N=C1\SC(CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000017084369 471956624 /nfs/dbraw/zinc/95/66/24/471956624.db2.gz QIZMBWYHLFUBCH-JITTUONFSA-N 0 2 346.239 2.882 40 30 EFEBLN C/N=C1\S[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000017084369 471956626 /nfs/dbraw/zinc/95/66/26/471956626.db2.gz QIZMBWYHLFUBCH-JITTUONFSA-N 0 2 346.239 2.882 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)cc1 ZINC000408527084 476966826 /nfs/dbraw/zinc/96/68/26/476966826.db2.gz KGNKWEKYTZOASL-ZDUSSCGKSA-N 0 2 339.326 2.736 40 30 EFEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408527478 476967443 /nfs/dbraw/zinc/96/74/43/476967443.db2.gz OGJYALKHEFGROT-ZDUSSCGKSA-N 0 2 339.326 2.736 40 30 EFEBLN C=CC/N=C1\S[C@H](CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000018191292 518683770 /nfs/dbraw/zinc/68/37/70/518683770.db2.gz ZJDWCHRJZCPTOP-JFVSRZABSA-N 0 2 338.454 2.580 40 30 EFEBLN C=CC/N=C1\SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000018191292 518683776 /nfs/dbraw/zinc/68/37/76/518683776.db2.gz ZJDWCHRJZCPTOP-JFVSRZABSA-N 0 2 338.454 2.580 40 30 EFEBLN CC(=O)C1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000100006436 219088286 /nfs/dbraw/zinc/08/82/86/219088286.db2.gz CNZIQHGDUXRUJS-TYWXYPJRSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN CC(C)(C)C(=O)N1CCC[C@H](C(=O)C(C#N)=C(O)c2ccccc2)C1 ZINC000102765882 219228818 /nfs/dbraw/zinc/22/88/18/219228818.db2.gz ZBLUBGKVVIRIQQ-JKSUJKDBSA-N 0 2 340.423 2.863 40 30 EFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1 ZINC000225737189 242012299 /nfs/dbraw/zinc/01/22/99/242012299.db2.gz XOINJBGKPUSPKS-UHFFFAOYSA-N 0 2 331.419 2.756 40 30 EFEBLN Cc1cc(S(=O)(=O)Nc2ccc(C#N)cn2)c(Cl)cc1F ZINC000095414577 218352143 /nfs/dbraw/zinc/35/21/43/218352143.db2.gz CYAJDPUZRVIDGB-UHFFFAOYSA-N 0 2 325.752 2.855 40 30 EFEBLN COc1ccc(CC[NH2+][C@H](c2ccc(C#N)cc2)[P@@](=O)([O-])O)cc1 ZINC000012949495 295121587 /nfs/dbraw/zinc/12/15/87/295121587.db2.gz KNQNRJFWNMQEKV-KRWDZBQOSA-N 0 2 346.323 2.575 40 30 EFEBLN COc1ccc(CC[NH2+][C@H](c2ccc(C#N)cc2)[P@](=O)([O-])O)cc1 ZINC000012949495 295121588 /nfs/dbraw/zinc/12/15/88/295121588.db2.gz KNQNRJFWNMQEKV-KRWDZBQOSA-N 0 2 346.323 2.575 40 30 EFEBLN N#C[C@@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccccc1 ZINC000004992867 471482256 /nfs/dbraw/zinc/48/22/56/471482256.db2.gz HZHYORWHHAIAJB-GJZGRUSLSA-N 0 2 330.347 2.643 40 30 EFEBLN N#CC1=C(O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccccc1 ZINC000004992867 471482261 /nfs/dbraw/zinc/48/22/61/471482261.db2.gz HZHYORWHHAIAJB-GJZGRUSLSA-N 0 2 330.347 2.643 40 30 EFEBLN CC(C)C/N=C1/NC(=O)C(CC(=O)Nc2ccccc2Cl)S1 ZINC000005976959 471528132 /nfs/dbraw/zinc/52/81/32/471528132.db2.gz ILCHBNHQRLUPMC-GFCCVEGCSA-N 0 2 339.848 2.912 40 30 EFEBLN CC(C)C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000005976959 471528140 /nfs/dbraw/zinc/52/81/40/471528140.db2.gz ILCHBNHQRLUPMC-GFCCVEGCSA-N 0 2 339.848 2.912 40 30 EFEBLN CC(C)C/N=C1/NC(=O)C(CC(=O)Nc2ccccc2Cl)S1 ZINC000005976958 471528258 /nfs/dbraw/zinc/52/82/58/471528258.db2.gz ILCHBNHQRLUPMC-LBPRGKRZSA-N 0 2 339.848 2.912 40 30 EFEBLN CC(C)C/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000005976958 471528263 /nfs/dbraw/zinc/52/82/63/471528263.db2.gz ILCHBNHQRLUPMC-LBPRGKRZSA-N 0 2 339.848 2.912 40 30 EFEBLN C=CC/N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2C)S1 ZINC000007850730 471643258 /nfs/dbraw/zinc/64/32/58/471643258.db2.gz UZNPOSPXLIYNMF-GFCCVEGCSA-N 0 2 337.832 2.751 40 30 EFEBLN C=CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S1 ZINC000007850730 471643262 /nfs/dbraw/zinc/64/32/62/471643262.db2.gz UZNPOSPXLIYNMF-GFCCVEGCSA-N 0 2 337.832 2.751 40 30 EFEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N\CC(C)C)NC2=O)c1 ZINC000007883492 471645442 /nfs/dbraw/zinc/64/54/42/471645442.db2.gz STWHYBVLULIYCU-AWEZNQCLSA-N 0 2 333.457 2.876 40 30 EFEBLN Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N\CC(C)C)NC2=O)c1 ZINC000007883492 471645448 /nfs/dbraw/zinc/64/54/48/471645448.db2.gz STWHYBVLULIYCU-AWEZNQCLSA-N 0 2 333.457 2.876 40 30 EFEBLN Cc1ccc(S(=O)(=O)N=C(O)NCc2ccc(F)cc2)cc1C ZINC000062710899 472747154 /nfs/dbraw/zinc/74/71/54/472747154.db2.gz OWVMXLXFBHRYMC-UHFFFAOYSA-N 0 2 336.388 2.835 40 30 EFEBLN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc([N+](=O)[O-])c1O ZINC000107735739 472979332 /nfs/dbraw/zinc/97/93/32/472979332.db2.gz DHXDCIRKQGFUOT-UHFFFAOYSA-N 0 2 340.339 2.704 40 30 EFEBLN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(O)cc1 ZINC000066088169 473043942 /nfs/dbraw/zinc/04/39/42/473043942.db2.gz RLZROHKTYQNFLJ-INIZCTEOSA-N 0 2 325.320 2.587 40 30 EFEBLN C=CCOc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000052410981 473104630 /nfs/dbraw/zinc/10/46/30/473104630.db2.gz JCDPIQIZBNVYCE-UHFFFAOYSA-N 0 2 334.353 2.960 40 30 EFEBLN Cc1ccc(S(=O)(=O)NC(=O)Cc2cc(F)c(F)cc2F)cn1 ZINC000330032267 475188676 /nfs/dbraw/zinc/18/86/76/475188676.db2.gz KMOKTRYKMUFEMN-UHFFFAOYSA-N 0 2 344.314 2.695 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3C)C2=O)cc1 ZINC000408528685 476966936 /nfs/dbraw/zinc/96/69/36/476966936.db2.gz VZDYSYALJKFWRX-HNNXBMFYSA-N 0 2 335.363 2.905 40 30 EFEBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C#N)cc3)C2=O)cc1 ZINC000408985912 476975532 /nfs/dbraw/zinc/97/55/32/476975532.db2.gz YSSVCIQUUMQWOV-BOPFTXTBSA-N 0 2 345.358 2.787 40 30 EFEBLN C=CCSc1nnc(NS(=O)(=O)Cc2ccc(F)cc2)s1 ZINC000225143638 240232202 /nfs/dbraw/zinc/23/22/02/240232202.db2.gz RSXXIFPLRSEUCV-UHFFFAOYSA-N 0 2 345.446 2.897 40 30 EFEBLN COc1cc([N+](=O)[O-])cc(C=C2C(=O)c3ccccc3C2=O)c1O ZINC000408911798 295027386 /nfs/dbraw/zinc/02/73/86/295027386.db2.gz DKMCVOICQVXLBX-UHFFFAOYSA-N 0 2 325.276 2.772 40 30 EFEBLN NC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000100277612 303290159 /nfs/dbraw/zinc/29/01/59/303290159.db2.gz KOVLWMKSLDDAAI-QZLPCGMESA-N 0 2 347.396 2.722 40 30 EFEBLN Cc1cc(C#N)ccc1S(=O)(=O)Nc1cc(C2CC2)nc(C)n1 ZINC000097101521 323213745 /nfs/dbraw/zinc/21/37/45/323213745.db2.gz OYYZBKYRDFWGFX-UHFFFAOYSA-N 0 2 328.397 2.643 40 30 EFEBLN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1O ZINC000005830850 471522311 /nfs/dbraw/zinc/52/23/11/471522311.db2.gz LQNXSPWPIITKLL-VBKFSLOCSA-N 0 2 348.358 2.787 40 30 EFEBLN COCCCNC(=S)N/N=C\c1cc(Cl)cc(Cl)c1O ZINC000017125970 471957800 /nfs/dbraw/zinc/95/78/00/471957800.db2.gz VORGXWCQEJRSQU-APSNUPSMSA-N 0 2 336.244 2.534 40 30 EFEBLN CC(=O)C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000110970687 473186564 /nfs/dbraw/zinc/18/65/64/473186564.db2.gz CNZIQHGDUXRUJS-CIGIFLASSA-N 0 2 336.391 2.828 40 30 EFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3C)C2=O)c1 ZINC000408528107 476966689 /nfs/dbraw/zinc/96/66/89/476966689.db2.gz RNVIRUZPUFXIBD-OAHLLOKOSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408526871 476966792 /nfs/dbraw/zinc/96/67/92/476966792.db2.gz HPECQFROLYNKHC-AWEZNQCLSA-N 0 2 335.363 2.905 40 30 EFEBLN O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1O ZINC000408931147 476975840 /nfs/dbraw/zinc/97/58/40/476975840.db2.gz HRJNEVIUZGNXEK-LDADJPATSA-N 0 2 327.340 2.888 40 30 EFEBLN Cc1ccccc1NC(=O)CC1S/C(=N\Cc2ccco2)NC1=O ZINC000021224353 525243317 /nfs/dbraw/zinc/24/33/17/525243317.db2.gz VJWWPBKHHDCGRA-AWEZNQCLSA-N 0 2 343.408 2.704 40 30 EFEBLN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\Cc2ccco2)NC1=O ZINC000021224353 525243323 /nfs/dbraw/zinc/24/33/23/525243323.db2.gz VJWWPBKHHDCGRA-AWEZNQCLSA-N 0 2 343.408 2.704 40 30 EFEBLN O=C(c1cccs1)C(N=Nc1cccnc1)C(=O)C(F)(F)F ZINC000004235636 210148454 /nfs/dbraw/zinc/14/84/54/210148454.db2.gz HUJSGHKHNIXZCC-GRSHGNNSSA-N 0 2 327.287 2.925 40 30 EFEBLN CC(C)C/N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 ZINC000036308410 213082660 /nfs/dbraw/zinc/08/26/60/213082660.db2.gz FCFPAIDXQGAZNZ-LBPRGKRZSA-N 0 2 339.848 2.912 40 30 EFEBLN CC(C)C/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1 ZINC000036308410 213082667 /nfs/dbraw/zinc/08/26/67/213082667.db2.gz FCFPAIDXQGAZNZ-LBPRGKRZSA-N 0 2 339.848 2.912 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000408527056 242551681 /nfs/dbraw/zinc/55/16/81/242551681.db2.gz JSELDBXJMFLFSP-INIZCTEOSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(C#N)cc3)C2=O)c1 ZINC000408766721 301225472 /nfs/dbraw/zinc/22/54/72/301225472.db2.gz FMEVEBLIGBJYLR-LICLKQGHSA-N 0 2 345.358 2.842 40 30 EFEBLN N#C[C@@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccccc1 ZINC000004992868 471482080 /nfs/dbraw/zinc/48/20/80/471482080.db2.gz HZHYORWHHAIAJB-LSDHHAIUSA-N 0 2 330.347 2.643 40 30 EFEBLN N#CC1=C(O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccccc1 ZINC000004992868 471482083 /nfs/dbraw/zinc/48/20/83/471482083.db2.gz HZHYORWHHAIAJB-LSDHHAIUSA-N 0 2 330.347 2.643 40 30 EFEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1 ZINC000005227426 471494306 /nfs/dbraw/zinc/49/43/06/471494306.db2.gz MXWNYASEBQTDSK-LDADJPATSA-N 0 2 327.340 2.888 40 30 EFEBLN CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O ZINC000005795290 471521832 /nfs/dbraw/zinc/52/18/32/471521832.db2.gz OIXPCNIBIZYRAA-STGLLQLASA-N 0 2 333.457 2.781 40 30 EFEBLN CCNC(=O)CC1S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O ZINC000005795290 471521838 /nfs/dbraw/zinc/52/18/38/471521838.db2.gz OIXPCNIBIZYRAA-STGLLQLASA-N 0 2 333.457 2.781 40 30 EFEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1cccs1 ZINC000014163295 471856784 /nfs/dbraw/zinc/85/67/84/471856784.db2.gz VECLYMWMCMMIDQ-WCQYABFASA-N 0 2 336.376 2.863 40 30 EFEBLN CC/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)ccc2Cl)S1 ZINC000016577115 471941491 /nfs/dbraw/zinc/94/14/91/471941491.db2.gz SBHZUGFZEWOPJZ-JTQLQIEISA-N 0 2 346.239 2.930 40 30 EFEBLN CC/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1 ZINC000016577115 471941498 /nfs/dbraw/zinc/94/14/98/471941498.db2.gz SBHZUGFZEWOPJZ-JTQLQIEISA-N 0 2 346.239 2.930 40 30 EFEBLN O=[N+]([O-])c1ccc(O)c(CN=Nc2nncc(-c3ccccc3)n2)c1 ZINC000035397631 471996074 /nfs/dbraw/zinc/99/60/74/471996074.db2.gz SAXOQPHUYUGIFP-RQZCQDPDSA-N 0 2 336.311 2.598 40 30 EFEBLN Cn1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)n1-c1ccccc1 ZINC000038176339 472019144 /nfs/dbraw/zinc/01/91/44/472019144.db2.gz PCQMWKBPEAJPQQ-VCHYOVAHSA-N 0 2 338.323 2.540 40 30 EFEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408526985 476966968 /nfs/dbraw/zinc/96/69/68/476966968.db2.gz INAYZDURQNUVQV-HNNXBMFYSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 ZINC000408526988 476966987 /nfs/dbraw/zinc/96/69/87/476966987.db2.gz INAYZDURQNUVQV-OAHLLOKOSA-N 0 2 335.363 2.905 40 30 EFEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000408806226 476974034 /nfs/dbraw/zinc/97/40/34/476974034.db2.gz BGTNDYCEZHEJST-DTQAZKPQSA-N 0 2 348.358 2.918 40 30 EFEBLN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)C(C#N)=C(O)c2ccccc2)C1 ZINC000102765883 219229550 /nfs/dbraw/zinc/22/95/50/219229550.db2.gz ZBLUBGKVVIRIQQ-HZPDHXFCSA-N 0 2 340.423 2.863 40 30 EFEBLN CCNC(=O)C[C@H]1S/C(=N\c2cccc(Cl)c2C)N(C)C1=O ZINC000013116593 471816682 /nfs/dbraw/zinc/81/66/82/471816682.db2.gz VLQHXQRTOROOIK-LOPKLFAVSA-N 0 2 339.848 2.736 40 30 EFEBLN O=[N+]([O-])c1ccc(O)c(/C=N\NC(=S)Nc2ccc(F)cc2)c1 ZINC000017353094 471961970 /nfs/dbraw/zinc/96/19/70/471961970.db2.gz BBDKZXQRYSBXDP-PXNMLYILSA-N 0 2 334.332 2.760 40 30 EFEBLN CC[N@@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000097097957 472445494 /nfs/dbraw/zinc/44/54/94/472445494.db2.gz JJHDJIOGZCIRGT-SECBINFHSA-N 0 2 336.866 2.921 40 30 EFEBLN CC[N@H+]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000097097957 472445498 /nfs/dbraw/zinc/44/54/98/472445498.db2.gz JJHDJIOGZCIRGT-SECBINFHSA-N 0 2 336.866 2.921 40 30 EFEBLN CC(=O)C1C(=O)[C@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000100151255 472525976 /nfs/dbraw/zinc/52/59/76/472525976.db2.gz SZINUGQCTHLQAZ-AFAVFJNCSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(C)c3)C2=O)cc1 ZINC000408526593 476966391 /nfs/dbraw/zinc/96/63/91/476966391.db2.gz FGHQVYGCWBXTCM-MRXNPFEDSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408527476 476966634 /nfs/dbraw/zinc/96/66/34/476966634.db2.gz OGJYALKHEFGROT-CYBMUJFWSA-N 0 2 339.326 2.736 40 30 EFEBLN CC(=O)C1C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000100067111 219089832 /nfs/dbraw/zinc/08/98/32/219089832.db2.gz CNZIQHGDUXRUJS-PTNHGACKSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN O=C(CC1SC(=NN=Cc2ccco2)NC1=O)c1cccs1 ZINC000004291908 210162759 /nfs/dbraw/zinc/16/27/59/210162759.db2.gz BZXXRCJUKMCCNV-AZZDOICSSA-N 0 2 333.394 2.536 40 30 EFEBLN O=C(C[C@H]1SC(=NN=Cc2ccco2)NC1=O)c1cccs1 ZINC000004291908 210162764 /nfs/dbraw/zinc/16/27/64/210162764.db2.gz BZXXRCJUKMCCNV-AZZDOICSSA-N 0 2 333.394 2.536 40 30 EFEBLN C/N=C1/SC(CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000102958554 219243222 /nfs/dbraw/zinc/24/32/22/219243222.db2.gz QIZMBWYHLFUBCH-CDSOTZFASA-N 0 2 346.239 2.882 40 30 EFEBLN C/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000102958554 219243227 /nfs/dbraw/zinc/24/32/27/219243227.db2.gz QIZMBWYHLFUBCH-CDSOTZFASA-N 0 2 346.239 2.882 40 30 EFEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1F ZINC000408527331 242552308 /nfs/dbraw/zinc/55/23/08/242552308.db2.gz MCJLSDXXWDCNHX-SNVBAGLBSA-N 0 2 343.289 2.566 40 30 EFEBLN C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c1 ZINC000408940846 257885747 /nfs/dbraw/zinc/88/57/47/257885747.db2.gz VHOKXJAWLMHGRM-LGMDPLHJSA-N 0 2 348.358 2.918 40 30 EFEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1cccs1 ZINC000014163293 262503523 /nfs/dbraw/zinc/50/35/23/262503523.db2.gz VECLYMWMCMMIDQ-YPMHNXCESA-N 0 2 336.376 2.863 40 30 EFEBLN N#CC1C(=O)N=C2Nc3ccccc3N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020637801 303166708 /nfs/dbraw/zinc/16/67/08/303166708.db2.gz GYPHVSSUEGKJIZ-DOMZBBRYSA-N 0 2 333.307 2.604 40 30 EFEBLN N#CC1C(=O)N=C2Nc3ccccc3N2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020637441 303166721 /nfs/dbraw/zinc/16/67/21/303166721.db2.gz RFWWCRPFAIBCCN-DOMZBBRYSA-N 0 2 333.307 2.604 40 30 EFEBLN N#Cc1cccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cn2)c1 ZINC000096408041 463241192 /nfs/dbraw/zinc/24/11/92/463241192.db2.gz GCDGWTGJIAZHFO-UHFFFAOYSA-N 0 2 342.424 2.744 40 30 EFEBLN COc1cc(C=C2C(=O)c3ccccc3C2=O)cc([N+](=O)[O-])c1O ZINC000006339104 471540390 /nfs/dbraw/zinc/54/03/90/471540390.db2.gz KAZFNDHWLVDZSM-UHFFFAOYSA-N 0 2 325.276 2.772 40 30 EFEBLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000006923486 471578627 /nfs/dbraw/zinc/57/86/27/471578627.db2.gz KWTKKKBTFYXMQI-UHFFFAOYSA-N 0 2 349.368 2.926 40 30 EFEBLN CCn1cc(S(=O)(=O)NC(=O)CCCc2ccc(C)s2)cn1 ZINC000080415123 473026667 /nfs/dbraw/zinc/02/66/67/473026667.db2.gz NHVNSFCPIOTLNH-UHFFFAOYSA-N 0 2 341.458 2.941 40 30 EFEBLN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1 ZINC000066088167 473044257 /nfs/dbraw/zinc/04/42/57/473044257.db2.gz RLZROHKTYQNFLJ-MRXNPFEDSA-N 0 2 325.320 2.587 40 30 EFEBLN N#Cc1cccc(S(=O)(=O)Nc2cncnc2-c2ccccc2)c1 ZINC000253419130 474747626 /nfs/dbraw/zinc/74/76/26/474747626.db2.gz IUVMQENQTLFNHH-UHFFFAOYSA-N 0 2 336.376 2.816 40 30 EFEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1 ZINC000408528705 476966484 /nfs/dbraw/zinc/96/64/84/476966484.db2.gz WDBSFTKPEWXPET-AWEZNQCLSA-N 0 2 341.754 2.942 40 30 EFEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1F ZINC000408527325 476967085 /nfs/dbraw/zinc/96/70/85/476967085.db2.gz MCJLSDXXWDCNHX-JTQLQIEISA-N 0 2 343.289 2.566 40 30 EFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)c1 ZINC000408528946 242552131 /nfs/dbraw/zinc/55/21/31/242552131.db2.gz XYQXPQSIGWWQMY-ZDUSSCGKSA-N 0 2 339.326 2.736 40 30 EFEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(F)cc2)C1=O ZINC000408528230 302103989 /nfs/dbraw/zinc/10/39/89/302103989.db2.gz UOHNYWGPXFGQOH-CQSZACIVSA-N 0 2 339.326 2.736 40 30 EFEBLN CCNC(=O)C[C@H]1S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O ZINC000005795286 471521738 /nfs/dbraw/zinc/52/17/38/471521738.db2.gz OIXPCNIBIZYRAA-RMYFCYLKSA-N 0 2 333.457 2.781 40 30 EFEBLN CCNC(=O)CC1S/C(=N\c2ccc(C)c(C)c2)N(CC)C1=O ZINC000005795286 471521749 /nfs/dbraw/zinc/52/17/49/471521749.db2.gz OIXPCNIBIZYRAA-RMYFCYLKSA-N 0 2 333.457 2.781 40 30 EFEBLN CCC/N=C1\NC(=O)C(CC(=O)Nc2ccccc2Cl)S1 ZINC000005870208 471523866 /nfs/dbraw/zinc/52/38/66/471523866.db2.gz QFIGCQVWLGAOKI-NSHDSACASA-N 0 2 325.821 2.666 40 30 EFEBLN CCC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000005870208 471523877 /nfs/dbraw/zinc/52/38/77/471523877.db2.gz QFIGCQVWLGAOKI-NSHDSACASA-N 0 2 325.821 2.666 40 30 EFEBLN Cc1ccc(C)c(NC(=O)CC2S/C(=N\CC(C)C)NC2=O)c1 ZINC000007883491 471645344 /nfs/dbraw/zinc/64/53/44/471645344.db2.gz STWHYBVLULIYCU-CQSZACIVSA-N 0 2 333.457 2.876 40 30 EFEBLN Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N\CC(C)C)NC2=O)c1 ZINC000007883491 471645353 /nfs/dbraw/zinc/64/53/53/471645353.db2.gz STWHYBVLULIYCU-CQSZACIVSA-N 0 2 333.457 2.876 40 30 EFEBLN COc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc([N+](=O)[O-])c1O ZINC000012530166 471777779 /nfs/dbraw/zinc/77/77/79/471777779.db2.gz DECCNHGAQNNPIJ-LZYBPNLTSA-N 0 2 327.300 2.631 40 30 EFEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1cccs1 ZINC000014163298 471856868 /nfs/dbraw/zinc/85/68/68/471856868.db2.gz VECLYMWMCMMIDQ-AAEUAGOBSA-N 0 2 336.376 2.863 40 30 EFEBLN CC(C)(C)c1nnc(NN=Cc2c(O)ccc3ccccc32)[nH]c1=O ZINC000016776903 471949493 /nfs/dbraw/zinc/94/94/93/471949493.db2.gz TWYNZSAZZMJDEH-VXLYETTFSA-N 0 2 337.383 2.767 40 30 EFEBLN N#C[C@@H](C(=O)c1cnn(-c2ccc(F)cc2)n1)c1nc2ccccc2[nH]1 ZINC000121529510 472867398 /nfs/dbraw/zinc/86/73/98/472867398.db2.gz PGDKHLMVGNWWLZ-ZDUSSCGKSA-N 0 2 346.325 2.773 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)cc1 ZINC000408527083 476967170 /nfs/dbraw/zinc/96/71/70/476967170.db2.gz KGNKWEKYTZOASL-CYBMUJFWSA-N 0 2 339.326 2.736 40 30 EFEBLN C=CCOc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000408618575 476969789 /nfs/dbraw/zinc/96/97/89/476969789.db2.gz KZVLWELABOQUPI-UHFFFAOYSA-N 0 2 334.353 2.960 40 30 EFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000408817350 476973806 /nfs/dbraw/zinc/97/38/06/476973806.db2.gz SZULUMKXUADACN-GHRIWEEISA-N 0 2 348.358 2.918 40 30 EFEBLN O=C(Cc1ccccc1)NCC=NOC(=S)Nc1ccccc1 ZINC000016478621 527278969 /nfs/dbraw/zinc/27/89/69/527278969.db2.gz LWNKCJKTZHKYNK-XDHOZWIPSA-N 0 2 327.409 2.745 40 30 EFEBLN CCN(CC)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1 ZINC000003581840 210059501 /nfs/dbraw/zinc/05/95/01/210059501.db2.gz LZMDCELROPNDKX-MZEUMTGBSA-N 0 2 327.380 2.761 40 30 EFEBLN CCN(CC)c1ccc(C=CC(=O)c2c(O)cc(C)oc2=O)cc1 ZINC000003581854 210059518 /nfs/dbraw/zinc/05/95/18/210059518.db2.gz LZMDCELROPNDKX-VEGGFIAOSA-N 0 2 327.380 2.761 40 30 EFEBLN CC(C)(C)C(=O)N1CCC[C@@H](C(=O)C(C#N)=C(O)c2ccccc2)C1 ZINC000102765880 219229084 /nfs/dbraw/zinc/22/90/84/219229084.db2.gz ZBLUBGKVVIRIQQ-CVEARBPZSA-N 0 2 340.423 2.863 40 30 EFEBLN C#Cc1cccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CC)c3=O)c1 ZINC000102827316 219234181 /nfs/dbraw/zinc/23/41/81/219234181.db2.gz UUTBSKFVIAEXLQ-UHFFFAOYSA-N 0 2 349.415 2.939 40 30 EFEBLN CC(C)C/N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 ZINC000036308413 213083429 /nfs/dbraw/zinc/08/34/29/213083429.db2.gz FCFPAIDXQGAZNZ-GFCCVEGCSA-N 0 2 339.848 2.912 40 30 EFEBLN CC(C)C/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S1 ZINC000036308413 213083430 /nfs/dbraw/zinc/08/34/30/213083430.db2.gz FCFPAIDXQGAZNZ-GFCCVEGCSA-N 0 2 339.848 2.912 40 30 EFEBLN C[C@@H](Oc1cccc2ccccc21)C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000193178121 240052283 /nfs/dbraw/zinc/05/22/83/240052283.db2.gz OJPHKSXCKDBJAS-LLVKDONJSA-N 0 2 331.335 2.712 40 30 EFEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408528797 242552758 /nfs/dbraw/zinc/55/27/58/242552758.db2.gz WMYFEHSPXKLPEU-INIZCTEOSA-N 0 2 335.363 2.905 40 30 EFEBLN C#CCN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000408917216 533143936 /nfs/dbraw/zinc/14/39/36/533143936.db2.gz PECBJPIMRKVDLK-BJMVGYQFSA-N 0 2 338.728 2.623 40 30 EFEBLN CC(=O)C1C(=O)[C@@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O ZINC000003977769 471456932 /nfs/dbraw/zinc/45/69/32/471456932.db2.gz CNZIQHGDUXRUJS-XCXBDOTBSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN N#C[C@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccccc1 ZINC000004992865 471481191 /nfs/dbraw/zinc/48/11/91/471481191.db2.gz HZHYORWHHAIAJB-CABCVRRESA-N 0 2 330.347 2.643 40 30 EFEBLN N#CC1=C(O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccccc1 ZINC000004992865 471481197 /nfs/dbraw/zinc/48/11/97/471481197.db2.gz HZHYORWHHAIAJB-CABCVRRESA-N 0 2 330.347 2.643 40 30 EFEBLN CC/N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1 ZINC000006349368 471542093 /nfs/dbraw/zinc/54/20/93/471542093.db2.gz VKUGQJUYVJEFAA-SECBINFHSA-N 0 2 346.239 2.930 40 30 EFEBLN CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1 ZINC000006349368 471542096 /nfs/dbraw/zinc/54/20/96/471542096.db2.gz VKUGQJUYVJEFAA-SECBINFHSA-N 0 2 346.239 2.930 40 30 EFEBLN C=CC/N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2C)S1 ZINC000007850732 471642887 /nfs/dbraw/zinc/64/28/87/471642887.db2.gz UZNPOSPXLIYNMF-LBPRGKRZSA-N 0 2 337.832 2.751 40 30 EFEBLN C=CC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S1 ZINC000007850732 471642894 /nfs/dbraw/zinc/64/28/94/471642894.db2.gz UZNPOSPXLIYNMF-LBPRGKRZSA-N 0 2 337.832 2.751 40 30 EFEBLN CC(=O)C1C(=O)[C@H]2[C@@H]3c4c[nH]c5cccc(c54)C[C@H]3C(C)(C)N2C1=O ZINC000100006438 472525033 /nfs/dbraw/zinc/52/50/33/472525033.db2.gz CNZIQHGDUXRUJS-RMAWOLMDSA-N 0 2 336.391 2.828 40 30 in-vitro EFEBLN CC(C)c1nc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)no1 ZINC000096496327 473451204 /nfs/dbraw/zinc/45/12/04/473451204.db2.gz MMEXHCDYDSJIRH-UHFFFAOYSA-N 0 2 326.765 2.519 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000408527575 476966465 /nfs/dbraw/zinc/96/64/65/476966465.db2.gz OVUJDOLXWYPIJH-OAHLLOKOSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000408528799 476966658 /nfs/dbraw/zinc/96/66/58/476966658.db2.gz WMYFEHSPXKLPEU-MRXNPFEDSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408526519 476966869 /nfs/dbraw/zinc/96/68/69/476966869.db2.gz CUBXUIQUEFHWPK-INIZCTEOSA-N 0 2 335.363 2.905 40 30 EFEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(F)cc1 ZINC000408528257 476966906 /nfs/dbraw/zinc/96/69/06/476966906.db2.gz VAHDDYVPZUSZDC-GFCCVEGCSA-N 0 2 343.289 2.566 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3C)C2=O)cc1 ZINC000408528690 476967233 /nfs/dbraw/zinc/96/72/33/476967233.db2.gz VZDYSYALJKFWRX-OAHLLOKOSA-N 0 2 335.363 2.905 40 30 EFEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000408526955 476967429 /nfs/dbraw/zinc/96/74/29/476967429.db2.gz IHKFUECFHFDAHX-OAHLLOKOSA-N 0 2 339.326 2.736 40 30 EFEBLN COc1cc(C=NN=c2[nH]c3ccccc3n2C)c(O)c([N+](=O)[O-])c1 ZINC000408646378 476969509 /nfs/dbraw/zinc/96/95/09/476969509.db2.gz AWTQJOIXYCCRJA-RQZCQDPDSA-N 0 2 341.327 2.642 40 30 EFEBLN NC(=O)[C@H]1C2=C(CCCC2)S[C@H]1/N=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000100277622 219096218 /nfs/dbraw/zinc/09/62/18/219096218.db2.gz KOVLWMKSLDDAAI-JZSMETOZSA-N 0 2 347.396 2.722 40 30 EFEBLN CCC/N=C1/NC(=O)C(CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000021133263 212210168 /nfs/dbraw/zinc/21/01/68/212210168.db2.gz YVDUTEYUUXDPBU-NSHDSACASA-N 0 2 343.811 2.805 40 30 EFEBLN CCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000021133263 212210172 /nfs/dbraw/zinc/21/01/72/212210172.db2.gz YVDUTEYUUXDPBU-NSHDSACASA-N 0 2 343.811 2.805 40 30 EFEBLN N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)nn2)cc1 ZINC000195576963 323530044 /nfs/dbraw/zinc/53/00/44/323530044.db2.gz AROVOKBEQUNQMD-UHFFFAOYSA-N 0 2 336.376 2.816 40 30 EFEBLN O=C(CC1SC(=NN=Cc2ccco2)NC1=O)c1cccs1 ZINC000006101727 471532020 /nfs/dbraw/zinc/53/20/20/471532020.db2.gz BZXXRCJUKMCCNV-AAWHYMEISA-N 0 2 333.394 2.536 40 30 EFEBLN O=C(C[C@@H]1SC(=NN=Cc2ccco2)NC1=O)c1cccs1 ZINC000006101727 471532034 /nfs/dbraw/zinc/53/20/34/471532034.db2.gz BZXXRCJUKMCCNV-AAWHYMEISA-N 0 2 333.394 2.536 40 30 EFEBLN C=CCn1c(=O)c2ccc(C(=O)N3CCCCC3)cc2[nH]c1=S ZINC000012631575 471787594 /nfs/dbraw/zinc/78/75/94/471787594.db2.gz FAAPEHKDXOEPFA-UHFFFAOYSA-N 0 2 329.425 2.871 40 30 EFEBLN CC[N@@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000097097958 472445201 /nfs/dbraw/zinc/44/52/01/472445201.db2.gz JJHDJIOGZCIRGT-VIFPVBQESA-N 0 2 336.866 2.921 40 30 EFEBLN CC[N@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000097097958 472445204 /nfs/dbraw/zinc/44/52/04/472445204.db2.gz JJHDJIOGZCIRGT-VIFPVBQESA-N 0 2 336.866 2.921 40 30 EFEBLN COc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(O)c([N+](=O)[O-])c1 ZINC000059720960 472628679 /nfs/dbraw/zinc/62/86/79/472628679.db2.gz SHLAOSSRBNZOSF-LZYBPNLTSA-N 0 2 327.300 2.631 40 30 EFEBLN CCc1ccc(S(=O)(=O)Nc2ccn(CCC#N)n2)cc1CC ZINC000160203677 473096264 /nfs/dbraw/zinc/09/62/64/473096264.db2.gz RYGMETVDHFVOIO-UHFFFAOYSA-N 0 2 332.429 2.722 40 30 EFEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3C)C2=O)c1 ZINC000408528105 476967298 /nfs/dbraw/zinc/96/72/98/476967298.db2.gz RNVIRUZPUFXIBD-HNNXBMFYSA-N 0 2 335.363 2.905 40 30 EFEBLN O=[N+]([O-])c1ccc(N=NCc2ccc(O)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000408935062 476975978 /nfs/dbraw/zinc/97/59/78/476975978.db2.gz GGNUCUWNMLYDPS-AUWJEWJLSA-N 0 2 347.243 2.563 40 30 EFEBLN O=C(C[C@@H]1S/C(=N/C2CCCCC2)NC1=O)NC1CCCCC1 ZINC000010474335 527142624 /nfs/dbraw/zinc/14/26/24/527142624.db2.gz JJTHVXCUYQWGRC-AWEZNQCLSA-N 0 2 337.489 2.746 40 30 EFEBLN Cc1ccc(C#N)cc1S(=O)(=O)Nc1nnc(CC2CCCC2)o1 ZINC000194904489 240761866 /nfs/dbraw/zinc/76/18/66/240761866.db2.gz IWRFTBYGEOUAEH-UHFFFAOYSA-N 0 2 346.412 2.783 40 30 EFEBLN N#Cc1cccc(NS(=O)(=O)c2cnn(-c3ccccc3F)c2)c1 ZINC000078234942 217032750 /nfs/dbraw/zinc/03/27/50/217032750.db2.gz MERBKAGQCHGVQX-UHFFFAOYSA-N 0 2 342.355 2.684 40 30 EFEBLN N#Cc1cccc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)c1 ZINC000079338300 217211351 /nfs/dbraw/zinc/21/13/51/217211351.db2.gz YKNCLUHEKHNGSH-UHFFFAOYSA-N 0 2 338.392 2.604 40 30 EFEBLN Cc1cc(C#N)ccc1S(=O)(=O)Nc1ccc(N2CCCC2)cn1 ZINC000096420418 463251822 /nfs/dbraw/zinc/25/18/22/463251822.db2.gz HFXCOPCMFZMZST-UHFFFAOYSA-N 0 2 342.424 2.663 40 30 EFEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(O)cc3O)SC2=N)s1 ZINC000138027422 473214563 /nfs/dbraw/zinc/21/45/63/473214563.db2.gz WIQPEVNRIBLUFU-RBGMWGTCSA-N 0 2 347.421 2.930 40 30 EFEBLN CCC/N=C1\NC(=O)C(CC(=O)Nc2ccccc2Cl)S1 ZINC000005870240 471524595 /nfs/dbraw/zinc/52/45/95/471524595.db2.gz QFIGCQVWLGAOKI-LLVKDONJSA-N 0 2 325.821 2.666 40 30 EFEBLN CCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000005870240 471524606 /nfs/dbraw/zinc/52/46/06/471524606.db2.gz QFIGCQVWLGAOKI-LLVKDONJSA-N 0 2 325.821 2.666 40 30 EFEBLN C/N=C1\SC(CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000017084368 471956407 /nfs/dbraw/zinc/95/64/07/471956407.db2.gz QIZMBWYHLFUBCH-VQZCRYCJSA-N 0 2 346.239 2.882 40 30 EFEBLN C/N=C1\S[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N1C ZINC000017084368 471956420 /nfs/dbraw/zinc/95/64/20/471956420.db2.gz QIZMBWYHLFUBCH-VQZCRYCJSA-N 0 2 346.239 2.882 40 30 EFEBLN O=C(NS(=O)(=O)c1cccnc1)[C@H]1C[C@@H]1c1cccc(F)c1F ZINC000076761044 472399006 /nfs/dbraw/zinc/39/90/06/472399006.db2.gz MNSYERLNWIWIBW-NEPJUHHUSA-N 0 2 338.335 2.809 40 30 EFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1 ZINC000224097154 474194769 /nfs/dbraw/zinc/19/47/69/474194769.db2.gz JQSJWIDHZCUXIW-UHFFFAOYSA-N 0 2 343.455 2.626 40 30 EFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1 ZINC000224875219 474201921 /nfs/dbraw/zinc/20/19/21/474201921.db2.gz QJIGUCQYBLGZAP-UHFFFAOYSA-N 0 2 327.456 2.925 40 30 EFEBLN C=CC/N=C1\S[C@@H](CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000018036742 518684142 /nfs/dbraw/zinc/68/41/42/518684142.db2.gz ZJDWCHRJZCPTOP-PVEMMZBWSA-N 0 2 338.454 2.580 40 30 EFEBLN C=CC/N=C1\SC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000018036742 518684148 /nfs/dbraw/zinc/68/41/48/518684148.db2.gz ZJDWCHRJZCPTOP-PVEMMZBWSA-N 0 2 338.454 2.580 40 30 EFEBLN Cc1ccc(O)c(/C(CSc2nnnn2-c2ccccc2)=N\O)c1 ZINC000005541897 525333531 /nfs/dbraw/zinc/33/35/31/525333531.db2.gz GMMMUHCOUPRABX-JXAWBTAJSA-N 0 2 341.396 2.647 40 30 EFEBLN