smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1SCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000826221014 608120819 /nfs/dbraw/zinc/12/08/19/608120819.db2.gz KUIZPYTYIUVLIJ-UHFFFAOYSA-N 0 1 389.441 2.222 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@@H+]2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1C ZINC000830403000 600987326 /nfs/dbraw/zinc/98/73/26/600987326.db2.gz HWUGHKOXJFSDQR-MJBXVCDLSA-N 0 1 393.509 2.098 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@H+]2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1C ZINC000830403000 600987328 /nfs/dbraw/zinc/98/73/28/600987328.db2.gz HWUGHKOXJFSDQR-MJBXVCDLSA-N 0 1 393.509 2.098 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@H](O)c2ccc(Cl)cc2)o1 ZINC000824358565 608273458 /nfs/dbraw/zinc/27/34/58/608273458.db2.gz NHUBJVOSHIJEQB-NSHDSACASA-N 0 1 391.819 2.198 20 50 GEGDMN O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000826445282 608574925 /nfs/dbraw/zinc/57/49/25/608574925.db2.gz NIDGRSHGOYZEEQ-CQSZACIVSA-N 0 1 398.858 2.023 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2csc([C@H]3CCCO3)n2)o1 ZINC000824358361 607889142 /nfs/dbraw/zinc/88/91/42/607889142.db2.gz IBXAUSJJUDBRQK-SECBINFHSA-N 0 1 390.429 2.043 20 50 GEGDMN CC(C)Cn1ncc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1C1CC1 ZINC000824284129 608533574 /nfs/dbraw/zinc/53/35/74/608533574.db2.gz BWCVQHIVAINWIB-UHFFFAOYSA-N 0 1 399.459 2.465 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@H]2CCO[C@@H](C(C)C)C2)o1 ZINC000824359529 609412955 /nfs/dbraw/zinc/41/29/55/609412955.db2.gz WOLRWFBRYDTZSY-NWDGAFQWSA-N 0 1 377.449 2.263 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@H]2CCO[C@H](C(C)C)C2)o1 ZINC000824359531 609413133 /nfs/dbraw/zinc/41/31/33/609413133.db2.gz WOLRWFBRYDTZSY-RYUDHWBXSA-N 0 1 377.449 2.263 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@H+]2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cc1C ZINC000830403002 600987637 /nfs/dbraw/zinc/98/76/37/600987637.db2.gz HWUGHKOXJFSDQR-RDBSUJKOSA-N 0 1 393.509 2.098 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@@H+]2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cc1C ZINC000830403002 600987640 /nfs/dbraw/zinc/98/76/40/600987640.db2.gz HWUGHKOXJFSDQR-RDBSUJKOSA-N 0 1 393.509 2.098 20 50 GEGDMN O=C([O-])CC[N@H+](CC(=O)NNC(=O)c1ccccc1Cl)Cc1ccccc1 ZINC000833231839 600992581 /nfs/dbraw/zinc/99/25/81/600992581.db2.gz BTPXKYZIPYQRNY-UHFFFAOYSA-N 0 1 389.839 2.078 20 50 GEGDMN O=C([O-])CC[N@@H+](CC(=O)NNC(=O)c1ccccc1Cl)Cc1ccccc1 ZINC000833231839 600992582 /nfs/dbraw/zinc/99/25/82/600992582.db2.gz BTPXKYZIPYQRNY-UHFFFAOYSA-N 0 1 389.839 2.078 20 50 GEGDMN COc1ccc(C[C@@H](C)C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1 ZINC000826190578 607980558 /nfs/dbraw/zinc/98/05/58/607980558.db2.gz GCBORHXVFGKUTB-LLVKDONJSA-N 0 1 385.428 2.309 20 50 GEGDMN Cc1[nH]nc2cc(NC(=O)C(C#N)=Cc3cc(-c4nn[nH]n4)n(C)c3C)ccc12 ZINC000826322353 608828955 /nfs/dbraw/zinc/82/89/55/608828955.db2.gz JCOQAAMMUBRROQ-MLPAPPSSSA-N 0 1 387.407 2.244 20 50 GEGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000833521498 605743935 /nfs/dbraw/zinc/74/39/35/605743935.db2.gz NYASKDFBQUEEGL-HNAYVOBHSA-N 0 1 398.463 2.300 20 50 GEGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000833521498 605743938 /nfs/dbraw/zinc/74/39/38/605743938.db2.gz NYASKDFBQUEEGL-HNAYVOBHSA-N 0 1 398.463 2.300 20 50 GEGDMN O=C(NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)c1[nH]nc2c1CCCC2 ZINC000823281461 606126479 /nfs/dbraw/zinc/12/64/79/606126479.db2.gz SOGYWOHZQQDQOO-UHFFFAOYSA-N 0 1 392.345 2.244 20 50 GEGDMN O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(-c2nn[nH]n2)s1 ZINC000823277549 606520791 /nfs/dbraw/zinc/52/07/91/606520791.db2.gz PQXUGVLSLYXBMX-UHFFFAOYSA-N 0 1 388.478 2.333 20 50 GEGDMN CC(C)Cc1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc(=O)[nH]1 ZINC000824274891 609258310 /nfs/dbraw/zinc/25/83/10/609258310.db2.gz MMUXZNZVBVJYAA-UHFFFAOYSA-N 0 1 386.416 2.034 20 50 GEGDMN O=C(NNc1ccc(-c2nn[nH]n2)cc1)c1n[nH]c2ccc(Br)cc21 ZINC000826447570 607348744 /nfs/dbraw/zinc/34/87/44/607348744.db2.gz LVHKELVPIGWATE-UHFFFAOYSA-N 0 1 399.212 2.262 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCN(C)c3ccccc32)o1 ZINC000824352501 607566618 /nfs/dbraw/zinc/56/66/18/607566618.db2.gz FYXYUVGBHSAJDJ-LBPRGKRZSA-N 0 1 382.428 2.045 20 50 GEGDMN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1n[nH]c2ccc(Br)cc21 ZINC000826449440 607725059 /nfs/dbraw/zinc/72/50/59/607725059.db2.gz SNYGCMSKHFTSNQ-UHFFFAOYSA-N 0 1 399.212 2.262 20 50 GEGDMN Cc1c(C=C(C#N)C(=O)Nc2cccc(Cl)c2O)cc(-c2nn[nH]n2)n1C ZINC000826235876 607996937 /nfs/dbraw/zinc/99/69/37/607996937.db2.gz TXCSMJRRJQAGEV-WDZFZDKYSA-N 0 1 383.799 2.418 20 50 GEGDMN CC(=NNC(=O)[C@@H](C)C[NH+]1CCCCCC1)c1ccc(-c2nn[n-]n2)s1 ZINC000823948675 608094476 /nfs/dbraw/zinc/09/44/76/608094476.db2.gz UHHTVZXEWDJNPK-LBPRGKRZSA-N 0 1 375.502 2.281 20 50 GEGDMN O=C(CCl)Nc1ccc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1 ZINC001164736790 720592078 /nfs/dbraw/zinc/59/20/78/720592078.db2.gz UHBALNCFULGHBK-UHFFFAOYSA-N 0 1 388.903 2.114 20 50 GEGDMN C[C@H]1CC[C@H](C)N1CC(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000824910836 607394370 /nfs/dbraw/zinc/39/43/70/607394370.db2.gz YQCXLJNMWNMJHY-UWVGGRQHSA-N 0 1 383.378 2.201 20 50 GEGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000833521496 605743518 /nfs/dbraw/zinc/74/35/18/605743518.db2.gz NYASKDFBQUEEGL-BEFAXECRSA-N 0 1 398.463 2.300 20 50 GEGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000833521496 605743521 /nfs/dbraw/zinc/74/35/21/605743521.db2.gz NYASKDFBQUEEGL-BEFAXECRSA-N 0 1 398.463 2.300 20 50 GEGDMN O=S(=O)(Nc1cc(-c2nn[nH]n2)ccc1O)c1ccc(CCCl)cc1 ZINC000823583565 606212390 /nfs/dbraw/zinc/21/23/90/606212390.db2.gz UNQHBSKWIQFZEV-UHFFFAOYSA-N 0 1 379.829 2.154 20 50 GEGDMN O=C(NNC(=O)c1cccc(C(F)(F)F)c1)c1ccc(-c2nn[nH]n2)s1 ZINC000823277563 606554395 /nfs/dbraw/zinc/55/43/95/606554395.db2.gz QERJTUUAAVSSPC-UHFFFAOYSA-N 0 1 382.327 2.022 20 50 GEGDMN COc1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)ccc1Cl ZINC000826177339 607980582 /nfs/dbraw/zinc/98/05/82/607980582.db2.gz DSYGFALBCSGQTB-UHFFFAOYSA-N 0 1 377.792 2.397 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C(F)(F)c2ccccc2F)o1 ZINC000824352363 608237395 /nfs/dbraw/zinc/23/73/95/608237395.db2.gz BBFBLPZNABRLRV-UHFFFAOYSA-N 0 1 381.318 2.352 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@H+]2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1C ZINC000830402977 600987228 /nfs/dbraw/zinc/98/72/28/600987228.db2.gz HWUGHKOXJFSDQR-IHRRRGAJSA-N 0 1 393.509 2.098 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@@H+]2[C@H](C(=O)[O-])C[C@@H]3CCCC[C@@H]32)cc1C ZINC000830402977 600987229 /nfs/dbraw/zinc/98/72/29/600987229.db2.gz HWUGHKOXJFSDQR-IHRRRGAJSA-N 0 1 393.509 2.098 20 50 GEGDMN CCCn1c(C)cc(/C=C(/C#N)C(=O)N2CC[N@@H+](CCC(=O)[O-])C[C@@H]2C)c1C ZINC000833652011 605163854 /nfs/dbraw/zinc/16/38/54/605163854.db2.gz AVSQRJMMGYSNAZ-JJBLJPBOSA-N 0 1 386.496 2.429 20 50 GEGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000833521499 605744020 /nfs/dbraw/zinc/74/40/20/605744020.db2.gz NYASKDFBQUEEGL-KXBFYZLASA-N 0 1 398.463 2.300 20 50 GEGDMN C[C@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000833521499 605744023 /nfs/dbraw/zinc/74/40/23/605744023.db2.gz NYASKDFBQUEEGL-KXBFYZLASA-N 0 1 398.463 2.300 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc3ccc(F)cc3c2)o1 ZINC000824358944 607980186 /nfs/dbraw/zinc/98/01/86/607980186.db2.gz SPQCSYIZIAAQOQ-UHFFFAOYSA-N 0 1 382.359 2.422 20 50 GEGDMN Cc1[nH]nc2cc(NC(=O)C(C#N)=Cc3cc(-c4nn[nH]n4)n(C)c3C)ccc12 ZINC000826322352 608829148 /nfs/dbraw/zinc/82/91/48/608829148.db2.gz JCOQAAMMUBRROQ-AWNIVKPZSA-N 0 1 387.407 2.244 20 50 GEGDMN C[C@@H]1C[N@H+](Cc2cccc(CNC(=O)NNc3cccc(C(=O)[O-])c3)c2)CCO1 ZINC000833630040 605742401 /nfs/dbraw/zinc/74/24/01/605742401.db2.gz OVLRQZXLRZTVOH-OAHLLOKOSA-N 0 1 398.463 2.432 20 50 GEGDMN C[C@@H]1C[N@@H+](Cc2cccc(CNC(=O)NNc3cccc(C(=O)[O-])c3)c2)CCO1 ZINC000833630040 605742402 /nfs/dbraw/zinc/74/24/02/605742402.db2.gz OVLRQZXLRZTVOH-OAHLLOKOSA-N 0 1 398.463 2.432 20 50 GEGDMN CCC(=O)c1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)ccc1F ZINC000825034531 607936429 /nfs/dbraw/zinc/93/64/29/607936429.db2.gz KLMXGPIYFWWFNT-UHFFFAOYSA-N 0 1 387.375 2.467 20 50 GEGDMN CC(=NNC(=O)[C@@H](C)C[NH+]1CCC(C)CC1)c1ccc(-c2nn[n-]n2)s1 ZINC000823948418 608094281 /nfs/dbraw/zinc/09/42/81/608094281.db2.gz LOGXAUTYHWXASX-LBPRGKRZSA-N 0 1 375.502 2.136 20 50 GEGDMN Cc1c(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cnn1CCC(C)C ZINC000826234632 607557960 /nfs/dbraw/zinc/55/79/60/607557960.db2.gz HGEVRXPCCICKEV-UHFFFAOYSA-N 0 1 387.448 2.286 20 50 GEGDMN CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CC[N@@H+](CCC(=O)[O-])C[C@@H]2C)c1C ZINC000833652013 605163327 /nfs/dbraw/zinc/16/33/27/605163327.db2.gz AVSQRJMMGYSNAZ-QUYZQLMHSA-N 0 1 386.496 2.429 20 50 GEGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000833521497 605743774 /nfs/dbraw/zinc/74/37/74/605743774.db2.gz NYASKDFBQUEEGL-DNVCBOLYSA-N 0 1 398.463 2.300 20 50 GEGDMN C[C@@H](NC(=O)NNc1cccc(C(=O)[O-])c1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000833521497 605743778 /nfs/dbraw/zinc/74/37/78/605743778.db2.gz NYASKDFBQUEEGL-DNVCBOLYSA-N 0 1 398.463 2.300 20 50 GEGDMN O=C(NNC(=S)Nc1ccccc1-c1nn[nH]n1)c1cc2ccccc2o1 ZINC000823281550 606619323 /nfs/dbraw/zinc/61/93/23/606619323.db2.gz UXFQWYVVSMLQRH-UHFFFAOYSA-N 0 1 379.405 2.244 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cccc([C@@H]3CCOC3)c2)o1 ZINC000824358369 608059833 /nfs/dbraw/zinc/05/98/33/608059833.db2.gz IKFAIJBOQZRLNR-CYBMUJFWSA-N 0 1 383.412 2.239 20 50 GEGDMN O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000826445281 608575071 /nfs/dbraw/zinc/57/50/71/608575071.db2.gz NIDGRSHGOYZEEQ-AWEZNQCLSA-N 0 1 398.858 2.023 20 50 GEGDMN CC[C@H](C)Oc1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)ccn1 ZINC000825075208 609258847 /nfs/dbraw/zinc/25/88/47/609258847.db2.gz NESHDDWAXWFBTO-JTQLQIEISA-N 0 1 386.416 2.307 20 50 GEGDMN C[C@@H]1CC[C@@H](C)N1CC(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000824910835 607394307 /nfs/dbraw/zinc/39/43/07/607394307.db2.gz YQCXLJNMWNMJHY-NXEZZACHSA-N 0 1 383.378 2.201 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2c[nH]c3cccc([N+](=O)[O-])c23)o1 ZINC000824358896 608106408 /nfs/dbraw/zinc/10/64/08/608106408.db2.gz RMQOZEFOBRMWBT-UHFFFAOYSA-N 0 1 397.355 2.125 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ncccc2C(F)(F)F)o1 ZINC000824358836 608158024 /nfs/dbraw/zinc/15/80/24/608158024.db2.gz QEZZMEIVRRUVDN-UHFFFAOYSA-N 0 1 382.306 2.149 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@@H+]2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cc1C ZINC000830402998 600987519 /nfs/dbraw/zinc/98/75/19/600987519.db2.gz HWUGHKOXJFSDQR-MCIONIFRSA-N 0 1 393.509 2.098 20 50 GEGDMN CCc1sc(C(=O)NNC(=O)C[N@H+]2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cc1C ZINC000830402998 600987522 /nfs/dbraw/zinc/98/75/22/600987522.db2.gz HWUGHKOXJFSDQR-MCIONIFRSA-N 0 1 393.509 2.098 20 50 GEGDMN Cc1c(C=C(C#N)C(=O)Nc2cccc(Cl)c2O)cc(-c2nn[nH]n2)n1C ZINC000826235875 607996748 /nfs/dbraw/zinc/99/67/48/607996748.db2.gz TXCSMJRRJQAGEV-IZZDOVSWSA-N 0 1 383.799 2.418 20 50 GEGDMN CC(=NNC(=O)[C@H](C)C[NH+]1CCCCCC1)c1ccc(-c2nn[n-]n2)s1 ZINC000823948670 608094321 /nfs/dbraw/zinc/09/43/21/608094321.db2.gz UHHTVZXEWDJNPK-GFCCVEGCSA-N 0 1 375.502 2.281 20 50 GEGDMN COc1cccc2[nH]cc(CC(=O)NNc3oc(C(C)C)nc3-c3nn[nH]n3)c21 ZINC000826217691 609450589 /nfs/dbraw/zinc/45/05/89/609450589.db2.gz YCNYAXIXVQSTDH-UHFFFAOYSA-N 0 1 396.411 2.154 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCN(C)c3ccccc32)o1 ZINC000824352500 607566515 /nfs/dbraw/zinc/56/65/15/607566515.db2.gz FYXYUVGBHSAJDJ-GFCCVEGCSA-N 0 1 382.428 2.045 20 50 GEGDMN Cn1ccnc1C[NH+]1CCC(C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)CC1 ZINC000833760371 605246652 /nfs/dbraw/zinc/24/66/52/605246652.db2.gz PBJGCMLKQVJMBP-UHFFFAOYSA-N 0 1 391.859 2.127 20 50 GEGDMN CN1CCN(c2ccc(C=C(C#N)C(=O)c3cccc(-c4nn[nH]n4)c3)cc2)CC1 ZINC000826038404 608214712 /nfs/dbraw/zinc/21/47/12/608214712.db2.gz MZXJJPWPSKECEY-UYRXBGFRSA-N 0 1 399.458 2.408 20 50 GEGDMN O=C(CCl)Nc1cccnc1N1CCc2ncc(CN3CCCC3)n2CC1 ZINC001164736997 720579670 /nfs/dbraw/zinc/57/96/70/720579670.db2.gz XUZOJLXRRBPDOP-UHFFFAOYSA-N 0 1 388.903 2.114 20 50 GEGDMN C[C@H](CC(=O)[O-])[NH+]1CCN(S(=O)(=O)c2ccc(CCCCl)cc2)CC1 ZINC000827385970 601260114 /nfs/dbraw/zinc/26/01/14/601260114.db2.gz PUWUEAQDAVUYOC-CQSZACIVSA-N 0 1 388.917 2.028 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)CCc2ccc(F)cc2F)o1 ZINC000824358383 607710963 /nfs/dbraw/zinc/71/09/63/607710963.db2.gz IOUTYEKCGTYLQC-UHFFFAOYSA-N 0 1 377.355 2.332 20 50 GEGDMN CCc1c(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cnn1CC(C)C ZINC000825688389 607889297 /nfs/dbraw/zinc/88/92/97/607889297.db2.gz XUKYQCKWHSZNKO-UHFFFAOYSA-N 0 1 387.448 2.150 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc([C@H]3CCCO3)s2)o1 ZINC000824358342 608027767 /nfs/dbraw/zinc/02/77/67/608027767.db2.gz HKYMWEJBYBQRKS-MRVPVSSYSA-N 0 1 390.429 2.043 20 50 GEGDMN Cc1nc(Cl)ccc1CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000826326734 608120785 /nfs/dbraw/zinc/12/07/85/608120785.db2.gz BOWKFLHUXDKGFM-UHFFFAOYSA-N 0 1 376.808 2.021 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnn(C)c2-c2ccccc2)o1 ZINC000824358480 608550394 /nfs/dbraw/zinc/55/03/94/608550394.db2.gz LEVHVZSADBKYFP-UHFFFAOYSA-N 0 1 393.411 2.136 20 50 GEGDMN O=C(NNc1cc[nH+]cc1)c1ccc(Oc2cccc(F)c2-c2nn[n-]n2)cc1 ZINC000826449836 609172918 /nfs/dbraw/zinc/17/29/18/609172918.db2.gz LRWUFINTVKXIDV-UHFFFAOYSA-N 0 1 391.366 2.372 20 50 GEGDMN O=C(NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)c1ccc(F)cc1O ZINC000826446403 607563606 /nfs/dbraw/zinc/56/36/06/607563606.db2.gz KBSDETOYCLEULA-UHFFFAOYSA-N 0 1 382.277 2.487 20 50 GEGDMN C[C@H]1C[NH+](Cc2ccc(C(=O)NNc3ccc(C(=O)[O-])cn3)cc2)C[C@H](C)O1 ZINC000833628807 604803021 /nfs/dbraw/zinc/80/30/21/604803021.db2.gz BIIBMWNCJHPUTK-KBPBESRZSA-N 0 1 384.436 2.146 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C2=Cc3cc(F)ccc3OC2)o1 ZINC000824352374 608060037 /nfs/dbraw/zinc/06/00/37/608060037.db2.gz BIOUJKBJWSGZSV-UHFFFAOYSA-N 0 1 385.359 2.036 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@H]2CCO[C@H](C(C)C)C2)o1 ZINC000824359527 609413367 /nfs/dbraw/zinc/41/33/67/609413367.db2.gz WOLRWFBRYDTZSY-NEPJUHHUSA-N 0 1 377.449 2.263 20 50 GEGDMN O=C(NNC(=S)Nc1cccc(Cl)c1)c1ccc(-c2nn[nH]n2)s1 ZINC000823281243 606131960 /nfs/dbraw/zinc/13/19/60/606131960.db2.gz PUXBYIVECCTZGD-UHFFFAOYSA-N 0 1 379.858 2.213 20 50 GEGDMN COc1ccc(C[C@H](C)C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1 ZINC000826190579 607980366 /nfs/dbraw/zinc/98/03/66/607980366.db2.gz GCBORHXVFGKUTB-NSHDSACASA-N 0 1 385.428 2.309 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cn(C)nc2-c2cccs2)o1 ZINC000824359585 608533754 /nfs/dbraw/zinc/53/37/54/608533754.db2.gz XEKBJUMFRULHMO-UHFFFAOYSA-N 0 1 399.440 2.197 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc(OC3CCCC3)nc2)o1 ZINC000824359616 609412821 /nfs/dbraw/zinc/41/28/21/609412821.db2.gz YKTVHDAWELNHRJ-UHFFFAOYSA-N 0 1 398.427 2.451 20 50 GEGDMN C[C@@H]1C[N@@H+](Cc2ccc(C(=O)NNc3ccc(C(=O)[O-])cn3)cc2)C[C@H](C)O1 ZINC000833628808 604802963 /nfs/dbraw/zinc/80/29/63/604802963.db2.gz BIIBMWNCJHPUTK-OKILXGFUSA-N 0 1 384.436 2.146 20 50 GEGDMN C[C@@H]1C[N@H+](Cc2ccc(C(=O)NNc3ccc(C(=O)[O-])cn3)cc2)C[C@H](C)O1 ZINC000833628808 604802965 /nfs/dbraw/zinc/80/29/65/604802965.db2.gz BIIBMWNCJHPUTK-OKILXGFUSA-N 0 1 384.436 2.146 20 50 GEGDMN CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CC[N@@H+](CCC(=O)[O-])C[C@H]2C)c1C ZINC000833652012 605163756 /nfs/dbraw/zinc/16/37/56/605163756.db2.gz AVSQRJMMGYSNAZ-PUMYGXPMSA-N 0 1 386.496 2.429 20 50 GEGDMN C[C@H]1C[N@H+](Cc2cccc(CNC(=O)NNc3cccc(C(=O)[O-])c3)c2)CCO1 ZINC000833630039 605742314 /nfs/dbraw/zinc/74/23/14/605742314.db2.gz OVLRQZXLRZTVOH-HNNXBMFYSA-N 0 1 398.463 2.432 20 50 GEGDMN C[C@H]1C[N@@H+](Cc2cccc(CNC(=O)NNc3cccc(C(=O)[O-])c3)c2)CCO1 ZINC000833630039 605742317 /nfs/dbraw/zinc/74/23/17/605742317.db2.gz OVLRQZXLRZTVOH-HNNXBMFYSA-N 0 1 398.463 2.432 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2csc([C@@H]3CCCO3)n2)o1 ZINC000824358362 607889129 /nfs/dbraw/zinc/88/91/29/607889129.db2.gz IBXAUSJJUDBRQK-VIFPVBQESA-N 0 1 390.429 2.043 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cc(F)cc3cccnc32)o1 ZINC000824358219 608447386 /nfs/dbraw/zinc/44/73/86/608447386.db2.gz CHEJHRFHOMUWFW-UHFFFAOYSA-N 0 1 382.359 2.422 20 50 GEGDMN C[C@@H]1CC[C@H](C)N1CC(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000824910834 607394245 /nfs/dbraw/zinc/39/42/45/607394245.db2.gz YQCXLJNMWNMJHY-AOOOYVTPSA-N 0 1 383.378 2.201 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cn(C)nc2-c2ccccc2)o1 ZINC000824359597 608273340 /nfs/dbraw/zinc/27/33/40/608273340.db2.gz XREGWNAFOLYHPA-UHFFFAOYSA-N 0 1 393.411 2.136 20 50 GEGDMN C[C@@H]1C[NH+](Cc2ccc(C(=O)NNc3ccc(C(=O)[O-])cn3)cc2)C[C@@H](C)O1 ZINC000833628809 604803044 /nfs/dbraw/zinc/80/30/44/604803044.db2.gz BIIBMWNCJHPUTK-ZIAGYGMSSA-N 0 1 384.436 2.146 20 50 GEGDMN O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1cc(-c2nn[nH]n2)cs1 ZINC000823277559 606534349 /nfs/dbraw/zinc/53/43/49/606534349.db2.gz PVDVQCVLKIMMAO-UHFFFAOYSA-N 0 1 383.220 2.310 20 50 GEGDMN C[C@@H](CC(=O)[O-])[NH+]1CCN(S(=O)(=O)c2ccc(CCCCl)cc2)CC1 ZINC000827385969 601260122 /nfs/dbraw/zinc/26/01/22/601260122.db2.gz PUWUEAQDAVUYOC-AWEZNQCLSA-N 0 1 388.917 2.028 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@H](O)c2ccc(Cl)cc2)o1 ZINC000824358548 608273362 /nfs/dbraw/zinc/27/33/62/608273362.db2.gz NHUBJVOSHIJEQB-LLVKDONJSA-N 0 1 391.819 2.198 20 50 GEGDMN CCCn1c(C)cc(/C=C(/C#N)C(=O)N2CC[N@@H+](CCC(=O)[O-])C[C@H]2C)c1C ZINC000833652010 605163538 /nfs/dbraw/zinc/16/35/38/605163538.db2.gz AVSQRJMMGYSNAZ-BKAYVGFPSA-N 0 1 386.496 2.429 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc([C@@H]3CCCO3)s2)o1 ZINC000824358343 608027691 /nfs/dbraw/zinc/02/76/91/608027691.db2.gz HKYMWEJBYBQRKS-QMMMGPOBSA-N 0 1 390.429 2.043 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc(-c3cccnc3)s2)o1 ZINC000824359641 608060103 /nfs/dbraw/zinc/06/01/03/608060103.db2.gz ZGBMAOHEQFKLFT-UHFFFAOYSA-N 0 1 397.424 2.254 20 50 GEGDMN CC(=NNC(=O)[C@H](C)C[NH+]1CCC(C)CC1)c1ccc(-c2nn[n-]n2)s1 ZINC000823948417 608094306 /nfs/dbraw/zinc/09/43/06/608094306.db2.gz LOGXAUTYHWXASX-GFCCVEGCSA-N 0 1 375.502 2.136 20 50 GEGDMN CN1CCN(c2ccc(C=C(C#N)C(=O)c3cccc(-c4nn[nH]n4)c3)cc2)CC1 ZINC000826038403 608214901 /nfs/dbraw/zinc/21/49/01/608214901.db2.gz MZXJJPWPSKECEY-CPNJWEJPSA-N 0 1 399.458 2.408 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@H]2CCO[C@@H](C(C)C)C2)o1 ZINC000824359533 609413418 /nfs/dbraw/zinc/41/34/18/609413418.db2.gz WOLRWFBRYDTZSY-VXGBXAGGSA-N 0 1 377.449 2.263 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc(C3(C#N)CC3)cc2)o1 ZINC000824359333 609258741 /nfs/dbraw/zinc/25/87/41/609258741.db2.gz VUIDDGOJRNGIBM-UHFFFAOYSA-N 0 1 378.396 2.290 20 50 GEGDMN CC[C@@H](C)Oc1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)ccn1 ZINC000825075210 609258781 /nfs/dbraw/zinc/25/87/81/609258781.db2.gz NESHDDWAXWFBTO-SNVBAGLBSA-N 0 1 386.416 2.307 20 50 GEGDMN COc1ccc(C(F)(F)C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1 ZINC000826188712 607889656 /nfs/dbraw/zinc/88/96/56/607889656.db2.gz DNMXHQIKVMMYOL-UHFFFAOYSA-N 0 1 393.354 2.222 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cccc([C@H]3CCOC3)c2)o1 ZINC000824358370 608060088 /nfs/dbraw/zinc/06/00/88/608060088.db2.gz IKFAIJBOQZRLNR-ZDUSSCGKSA-N 0 1 383.412 2.239 20 50 GEGDMN CCCn1ncc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1C1CC1 ZINC000825361215 608237966 /nfs/dbraw/zinc/23/79/66/608237966.db2.gz DAJKLXRURMKLIL-UHFFFAOYSA-N 0 1 385.432 2.219 20 50 GEGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)CCC(=O)c2cccc(F)c2)o1 ZINC000824358400 608447652 /nfs/dbraw/zinc/44/76/52/608447652.db2.gz IYARVEKMYVIPMQ-UHFFFAOYSA-N 0 1 387.375 2.223 20 50 GEGDMN