smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@H](O)[C@H]1O ZINC000001464267 206257748 /nfs/dbraw/zinc/25/77/48/206257748.db2.gz QCTHLCFVVACBSA-QSGXVVIFSA-N 0 0 379.365 -0.576 10 0 GBAERN CNS(=O)(=O)OC[C@H](COc1ccccc1OC)OS(=O)(=O)NC ZINC000001548000 206385474 /nfs/dbraw/zinc/38/54/74/206385474.db2.gz NXLZJIXQFXZCTK-JTQLQIEISA-N 0 0 384.432 -0.596 10 0 GBAERN CS(=O)(=O)c1ccc(C[C@@H]([NH3+])[C@H](O)C(=O)NC2(C(=O)[O-])CCCC2)cc1 ZINC000001554525 212143938 /nfs/dbraw/zinc/14/39/38/212143938.db2.gz XJLNLWXPEXKWNZ-KGLIPLIRSA-N 0 0 384.454 -0.166 10 0 GBAERN NC(=O)CNC(=O)C1=C[C@@H](NC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)C1 ZINC000003838759 291097938 /nfs/dbraw/zinc/09/79/38/291097938.db2.gz KMYJGFDDSKRHDE-YRGRVCCFSA-N 0 0 384.339 -0.892 10 0 GBAERN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCC2)[C@H](O)[C@@H]1O ZINC000003989599 209459252 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/nfs/dbraw/zinc/69/60/27/208696027.db2.gz OTZARJOURNBUID-HDEZJCGLSA-N 0 0 384.454 -0.569 10 0 biogenic GBAERN CCOC(=O)[C@@H](C)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn21 ZINC000009742786 221091412 /nfs/dbraw/zinc/09/14/12/221091412.db2.gz YPPMPVGNFXRQNM-GFCCVEGCSA-N 0 0 376.417 -0.039 10 0 GBAERN CCOC(=O)[C@H](C)NC(=O)CCc1nnc2ccc(N3CCOCC3)nn21 ZINC000009742795 221091812 /nfs/dbraw/zinc/09/18/12/221091812.db2.gz YPPMPVGNFXRQNM-LBPRGKRZSA-N 0 0 376.417 -0.039 10 0 GBAERN C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)C1=O ZINC000012021134 204367022 /nfs/dbraw/zinc/36/70/22/204367022.db2.gz FEFWYTDTKVQTAW-ZYHUDNBSSA-N 0 0 386.451 -0.084 10 0 GBAERN C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)C1=O ZINC000012021140 204366942 /nfs/dbraw/zinc/36/69/42/204366942.db2.gz FEFWYTDTKVQTAW-CMPLNLGQSA-N 0 0 386.451 -0.084 10 0 GBAERN C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)C1=O ZINC000012021152 204366994 /nfs/dbraw/zinc/36/69/94/204366994.db2.gz FEFWYTDTKVQTAW-JQWIXIFHSA-N 0 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O=S1(=O)CC=C(NC(=S)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1 ZINC000012176126 206864838 /nfs/dbraw/zinc/86/48/38/206864838.db2.gz YMDRKJZDNGIHAM-STQMWFEESA-N 0 0 394.540 -0.159 10 0 GBAERN O=S1(=O)CC=C(NC(=S)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)C1 ZINC000012176127 221161927 /nfs/dbraw/zinc/16/19/27/221161927.db2.gz YMDRKJZDNGIHAM-CHWSQXEVSA-N 0 0 394.540 -0.159 10 0 GBAERN O=S1(=O)CC=C(NC(=S)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)C1 ZINC000012176130 204377891 /nfs/dbraw/zinc/37/78/91/204377891.db2.gz YMDRKJZDNGIHAM-QWHCGFSZSA-N 0 0 394.540 -0.159 10 0 GBAERN C[C@H]1CS(=O)(=O)N(c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)C1=O ZINC000012204071 221168240 /nfs/dbraw/zinc/16/82/40/221168240.db2.gz MVUUQMVCGDDLCU-CMPLNLGQSA-N 0 0 386.451 -0.084 10 0 GBAERN COCC(=O)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccccc3)N2C1 ZINC000012530462 207321231 /nfs/dbraw/zinc/32/12/31/207321231.db2.gz WRIYQCKOPQCHDB-BBWFWOEESA-N 0 0 388.468 -0.213 10 0 GBAERN O=C(NC[C@H]1O[C@@H](CC(=O)N2CCOCC2)[C@H](O)[C@@H]1O)NC1CCCCC1 ZINC000012603613 221214279 /nfs/dbraw/zinc/21/42/79/221214279.db2.gz OAQJKFZAGPMIGC-HDEZJCGLSA-N 0 0 385.461 -0.644 10 0 biogenic GBAERN CC1CCN(C(=O)C[C@@H]2O[C@H](CNC(=O)N3CCOCC3)[C@@H](O)[C@H]2O)CC1 ZINC000012603640 221215064 /nfs/dbraw/zinc/21/50/64/221215064.db2.gz XMIPUDVYCLNSDE-HDEZJCGLSA-N 0 0 385.461 -0.834 10 0 biogenic GBAERN COc1ccc(C(=O)NC[C@H]2O[C@@H](CC(=O)N3CCOCC3)[C@H](O)[C@@H]2O)cc1 ZINC000012603774 560213280 /nfs/dbraw/zinc/21/32/80/560213280.db2.gz BZOFIWCJPWTBQS-CIRFHOKZSA-N 0 0 394.424 -0.837 10 0 biogenic GBAERN COC(=O)[C@H]1C(c2ccc(O)cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000013465737 530075908 /nfs/dbraw/zinc/07/59/08/530075908.db2.gz HAPFQEUXSDOVHH-YOGCLGLASA-N 0 0 392.407 -0.640 10 0 GBAERN CNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000013522181 560218423 /nfs/dbraw/zinc/21/84/23/560218423.db2.gz GEJILRRXJVSBCM-TWBCTODHSA-N 0 0 398.445 -0.978 10 0 in-vitro GBAERN Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 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ZINC000015205418 210154595 /nfs/dbraw/zinc/15/45/95/210154595.db2.gz OVPIZHVSWNOZMN-XFIYOXNOSA-N 0 0 389.357 -0.794 10 0 GBAERN CC(=O)N[C@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000015205422 210154738 /nfs/dbraw/zinc/15/47/38/210154738.db2.gz OVPIZHVSWNOZMN-RBGFHDKUSA-N 0 0 389.357 -0.794 10 0 GBAERN O=c1cc(C(F)(F)F)c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2o1 ZINC000015206297 207048512 /nfs/dbraw/zinc/04/85/12/207048512.db2.gz WXZJYRMHQCZVKG-COWZWYNKSA-N 0 0 392.282 -0.010 10 0 GBAERN CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1Oc1ccc2c(C)cc(=O)oc2c1 ZINC000015206309 207048074 /nfs/dbraw/zinc/04/80/74/207048074.db2.gz QCTHLCFVVACBSA-SRVCANOKSA-N 0 0 379.365 -0.576 10 0 GBAERN CC(=O)N[C@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000015206577 207048188 /nfs/dbraw/zinc/04/81/88/207048188.db2.gz OVPIZHVSWNOZMN-SUJAAXHWSA-N 0 0 389.357 -0.794 10 0 GBAERN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 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O=C(NC[C@H]1CN2CCN1CC2)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 ZINC000178612324 1073862583 /nfs/dbraw/zinc/86/25/83/1073862583.db2.gz CMXVVPNTUZNJSR-AWEZNQCLSA-N 0 0 382.461 -0.004 10 0 GBAERN CNC(=O)[C@H](NC(=O)Cn1cnc2c(c(Br)nn2C)c1=O)C(C)C ZINC000178719477 637382778 /nfs/dbraw/zinc/38/27/78/637382778.db2.gz GSJRFPWAVIWUJP-SNVBAGLBSA-N 0 0 399.249 -0.221 10 0 GBAERN Cn1cc(Br)cc(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)c1=O ZINC000178956135 530328565 /nfs/dbraw/zinc/32/85/65/530328565.db2.gz BXUJHINSDOCXPV-LLVKDONJSA-N 0 0 398.261 -0.798 10 0 GBAERN Cn1cc(Br)cc(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)c1=O ZINC000178956144 530328855 /nfs/dbraw/zinc/32/88/55/530328855.db2.gz BXUJHINSDOCXPV-NSHDSACASA-N 0 0 398.261 -0.798 10 0 GBAERN O=C(NC[C@@H]1CN2CCN1CC2)C(=O)Nc1ccn(CCc2ccncc2)n1 ZINC000178959465 1073863700 /nfs/dbraw/zinc/86/37/00/1073863700.db2.gz ZSDZRJJGYIMCDN-MRXNPFEDSA-N 0 0 383.456 -0.425 10 0 GBAERN O=C(NC[C@H]1CN2CCN1CC2)C(=O)Nc1ccn(CCc2ccncc2)n1 ZINC000178959473 1073864314 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-0.025 10 0 GBAERN O=C(NC[C@H]1CN2CCN1CC2)C(=O)Nc1cccc(Cl)c1-n1cncn1 ZINC000178963469 1073863960 /nfs/dbraw/zinc/86/39/60/1073863960.db2.gz ZYYWOIVLAIZBSC-LBPRGKRZSA-N 0 0 389.847 -0.025 10 0 GBAERN Cc1nc(C)n(-c2ccccc2NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)n1 ZINC000178966265 1073863600 /nfs/dbraw/zinc/86/36/00/1073863600.db2.gz ADVHHGOMETXPFI-OAHLLOKOSA-N 0 0 383.456 -0.061 10 0 GBAERN Cc1nc(C)n(-c2ccccc2NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)n1 ZINC000178966275 1073864173 /nfs/dbraw/zinc/86/41/73/1073864173.db2.gz ADVHHGOMETXPFI-HNNXBMFYSA-N 0 0 383.456 -0.061 10 0 GBAERN Cn1cc(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)cc(Br)c1=O ZINC000179903537 530328534 /nfs/dbraw/zinc/32/85/34/530328534.db2.gz ZPCLUYXLDXTOOF-LLVKDONJSA-N 0 0 398.261 -0.798 10 0 GBAERN Cn1cc(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)cc(Br)c1=O ZINC000179903553 530328550 /nfs/dbraw/zinc/32/85/50/530328550.db2.gz ZPCLUYXLDXTOOF-NSHDSACASA-N 0 0 398.261 -0.798 10 0 GBAERN Cn1cc([C@@H]2CNCCN2C(=O)Cn2cc(Br)c(=O)[nH]c2=O)cn1 ZINC000181327439 530328712 /nfs/dbraw/zinc/32/87/12/530328712.db2.gz RHEJJCGBMFSBBY-NSHDSACASA-N 0 0 397.233 -0.794 10 0 GBAERN Cn1cc([C@H]2CNCCN2C(=O)Cn2cc(Br)c(=O)[nH]c2=O)cn1 ZINC000181327458 530328616 /nfs/dbraw/zinc/32/86/16/530328616.db2.gz RHEJJCGBMFSBBY-LLVKDONJSA-N 0 0 397.233 -0.794 10 0 GBAERN Cn1cc([C@@H]2CNCCN2C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cn1 ZINC000181354267 1073868554 /nfs/dbraw/zinc/86/85/54/1073868554.db2.gz GNXFQNOHBHLNCN-AWEZNQCLSA-N 0 0 383.412 -0.848 10 0 GBAERN Cn1cc([C@H]2CNCCN2C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cn1 ZINC000181354288 1073868514 /nfs/dbraw/zinc/86/85/14/1073868514.db2.gz GNXFQNOHBHLNCN-CQSZACIVSA-N 0 0 383.412 -0.848 10 0 GBAERN Cn1cc([C@@H]2CNCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cn1 ZINC000181376019 1073869086 /nfs/dbraw/zinc/86/90/86/1073869086.db2.gz OMRULTNSWVJLKB-AWEZNQCLSA-N 0 0 383.412 -0.848 10 0 GBAERN Cn1cc([C@H]2CNCCN2C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cn1 ZINC000181376036 1073869242 /nfs/dbraw/zinc/86/92/42/1073869242.db2.gz OMRULTNSWVJLKB-CQSZACIVSA-N 0 0 383.412 -0.848 10 0 GBAERN Cn1cc([C@@H]2CNCCN2C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cn1 ZINC000181399724 1073868892 /nfs/dbraw/zinc/86/88/92/1073868892.db2.gz GPQXSGVEBSYFOF-INIZCTEOSA-N 0 0 382.424 -0.014 10 0 GBAERN Cn1cc([C@H]2CNCCN2C(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cn1 ZINC000181399741 1073869433 /nfs/dbraw/zinc/86/94/33/1073869433.db2.gz GPQXSGVEBSYFOF-MRXNPFEDSA-N 0 0 382.424 -0.014 10 0 GBAERN Cn1cc([C@@H]2CNCCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cn1 ZINC000181413800 1073870510 /nfs/dbraw/zinc/87/05/10/1073870510.db2.gz ZNUJBNPUCKBSMW-INIZCTEOSA-N 0 0 382.424 -0.014 10 0 GBAERN Cn1cc([C@H]2CNCCN2C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)cn1 ZINC000181413820 1073869877 /nfs/dbraw/zinc/86/98/77/1073869877.db2.gz ZNUJBNPUCKBSMW-MRXNPFEDSA-N 0 0 382.424 -0.014 10 0 GBAERN Cn1cc([C@@H]2CNCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 ZINC000181688492 1073869278 /nfs/dbraw/zinc/86/92/78/1073869278.db2.gz AFCHNGCDGVPLGG-INIZCTEOSA-N 0 0 390.469 -0.054 10 0 GBAERN Cn1cc([C@H]2CNCCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 ZINC000181688511 1073869528 /nfs/dbraw/zinc/86/95/28/1073869528.db2.gz AFCHNGCDGVPLGG-MRXNPFEDSA-N 0 0 390.469 -0.054 10 0 GBAERN C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCCN(c2ccccn2)CC1 ZINC000183863022 1073871531 /nfs/dbraw/zinc/87/15/31/1073871531.db2.gz QMRFUIUYSXKBII-ZDUSSCGKSA-N 0 0 386.456 -0.155 10 0 GBAERN C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCCN(c2ccccn2)CC1 ZINC000183863046 1073871429 /nfs/dbraw/zinc/87/14/29/1073871429.db2.gz QMRFUIUYSXKBII-CYBMUJFWSA-N 0 0 386.456 -0.155 10 0 GBAERN Cn1c2ncn(CCN3CCN(c4cccs4)C(=O)C3)c2c(=O)n(C)c1=O ZINC000186121514 1073885836 /nfs/dbraw/zinc/88/58/36/1073885836.db2.gz OWHQWDCPRCTVOI-UHFFFAOYSA-N 0 0 388.453 -0.156 10 0 GBAERN Cn1cnc2c1c(=O)n(CC(=O)N1CCCN(c3ccccn3)CC1)c(=O)n2C ZINC000186471051 1073885659 /nfs/dbraw/zinc/88/56/59/1073885659.db2.gz VROUBDHMXDNIPH-UHFFFAOYSA-N 0 0 397.439 -0.432 10 0 GBAERN Cn1c2ncn(CC(=O)N3CCCN(c4ccccn4)CC3)c2c(=O)n(C)c1=O ZINC000186486426 1073885304 /nfs/dbraw/zinc/88/53/04/1073885304.db2.gz GIENXYXFEZEBAL-UHFFFAOYSA-N 0 0 397.439 -0.432 10 0 GBAERN Cc1cc(N2CCN(CCCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)n[nH]1 ZINC000187235886 1073886598 /nfs/dbraw/zinc/88/65/98/1073886598.db2.gz QBRKPZZFCDTFES-UHFFFAOYSA-N 0 0 386.460 -0.322 10 0 GBAERN Cc1cc(N2CCN(CC(=O)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)CC2)n[nH]1 ZINC000187252301 1073886624 /nfs/dbraw/zinc/88/66/24/1073886624.db2.gz BBENDQHTRNOSMG-UHFFFAOYSA-N 0 0 389.460 -0.189 10 0 GBAERN Cc1cc(N2CCN([C@@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)n[nH]1 ZINC000187263313 1073886491 /nfs/dbraw/zinc/88/64/91/1073886491.db2.gz MJTMIXZDUMFERV-NSHDSACASA-N 0 0 375.433 -0.909 10 0 GBAERN Cc1cc(N2CCN([C@H](C)C(=O)c3c(N)n(C)c(=O)n(C)c3=O)CC2)n[nH]1 ZINC000187263332 1073886131 /nfs/dbraw/zinc/88/61/31/1073886131.db2.gz MJTMIXZDUMFERV-LLVKDONJSA-N 0 0 375.433 -0.909 10 0 GBAERN O=C(Cn1cc(Br)c(=O)[nH]c1=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188537859 530145447 /nfs/dbraw/zinc/14/54/47/530145447.db2.gz LVOMNLPTJGXLQX-UHFFFAOYSA-N 0 0 385.218 -0.574 10 0 GBAERN C[C@@H]1C(=O)NCCCN1C(=O)Cn1cnc2c(c(Br)nn2C)c1=O ZINC000188919367 530331160 /nfs/dbraw/zinc/33/11/60/530331160.db2.gz YTNILYQACGFBPD-MRVPVSSYSA-N 0 0 397.233 -0.371 10 0 GBAERN Cc1cc(N2CCN(C(=O)Cn3cc(Br)c(=O)[nH]c3=O)CC2)n[nH]1 ZINC000189716189 530331614 /nfs/dbraw/zinc/33/16/14/530331614.db2.gz QPQHSYCUVGCPRI-UHFFFAOYSA-N 0 0 397.233 -0.321 10 0 GBAERN Cc1cc(N2CCN(C(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)CC2)n[nH]1 ZINC000189753965 1073889193 /nfs/dbraw/zinc/88/91/93/1073889193.db2.gz KKKMVQQMYJOJHN-UHFFFAOYSA-N 0 0 383.412 -0.374 10 0 GBAERN Cc1cc(N2CCN(C(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)CC2)n[nH]1 ZINC000189754854 1073889127 /nfs/dbraw/zinc/88/91/27/1073889127.db2.gz PGPFOHQIMHAQNX-UHFFFAOYSA-N 0 0 383.412 -0.374 10 0 GBAERN Cn1nc(Br)c2c1ncn(CC(=O)N1CCCN(C)C(=O)C1)c2=O ZINC000189797647 530331366 /nfs/dbraw/zinc/33/13/66/530331366.db2.gz XJIZWLSCVCZYIY-UHFFFAOYSA-N 0 0 397.233 -0.417 10 0 GBAERN CC(=O)NC1CN(C(=O)Cn2cnc3c(c(Br)nn3C)c2=O)C1 ZINC000190507293 530146891 /nfs/dbraw/zinc/14/68/91/530146891.db2.gz HZCKLMINIZZYBU-UHFFFAOYSA-N 0 0 383.206 -0.761 10 0 GBAERN CC(=O)NC1CN(C(=O)C(=O)Nc2ccc(I)cn2)C1 ZINC000194378965 530149726 /nfs/dbraw/zinc/14/97/26/530149726.db2.gz DACFXQVSMOTGJM-UHFFFAOYSA-N 0 0 388.165 -0.028 10 0 GBAERN CCc1nnc(Cn2c(Br)nc3c2n(C)c(=O)n(C)c3=O)n1C ZINC000194676509 638351635 /nfs/dbraw/zinc/35/16/35/638351635.db2.gz YERXTVCZBCBKCG-UHFFFAOYSA-N 0 0 382.222 -0.065 10 0 GBAERN CCS(=O)(=O)N1CCN(CCNC(=O)c2cnc3nsnc3c2)CC1 ZINC000222600532 637479418 /nfs/dbraw/zinc/47/94/18/637479418.db2.gz RSJUEBHWSFJLHP-UHFFFAOYSA-N 0 0 384.487 -0.217 10 0 GBAERN CS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2Cl)OCCC3)CC1 ZINC000223776675 637481119 /nfs/dbraw/zinc/48/11/19/637481119.db2.gz UQANMQNHQMIBGL-UHFFFAOYSA-N 0 0 391.881 -0.374 10 0 GBAERN CS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2Cl)OCC3)CC1 ZINC000223837059 637481215 /nfs/dbraw/zinc/48/12/15/637481215.db2.gz FNELFPKRXMIXIK-UHFFFAOYSA-N 0 0 377.854 -0.764 10 0 GBAERN CCS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2Cl)OCC3)CC1 ZINC000223837139 637481371 /nfs/dbraw/zinc/48/13/71/637481371.db2.gz VBRHJFMYXYFXAS-UHFFFAOYSA-N 0 0 391.881 -0.374 10 0 GBAERN COCCS(=O)(=O)N1CCN(C(=O)c2nn3c(c2Cl)OCC3)CC1 ZINC000223838520 637481265 /nfs/dbraw/zinc/48/12/65/637481265.db2.gz BUBGMTUQQPQDMZ-UHFFFAOYSA-N 0 0 378.838 -0.337 10 0 GBAERN CCS(=O)(=O)N1CCN(CCNC(=O)c2nn3c(c2F)OCC3)CC1 ZINC000223843610 637481332 /nfs/dbraw/zinc/48/13/32/637481332.db2.gz MPLYALXRQLXZBM-UHFFFAOYSA-N 0 0 375.426 -0.888 10 0 GBAERN COCCS(=O)(=O)N1CCC(NC(=O)c2nn3c(c2F)OCC3)CC1 ZINC000223845394 637480932 /nfs/dbraw/zinc/48/09/32/637480932.db2.gz OJKFDVNBMDTCLN-UHFFFAOYSA-N 0 0 376.410 -0.415 10 0 GBAERN COc1ccc(C(=O)N[C@@H]2C[C@H](Cn3cc(CN(C)C)nn3)[C@@H](O)[C@H]2O)cc1 ZINC000225509740 291095717 /nfs/dbraw/zinc/09/57/17/291095717.db2.gz CLUGDUFNSOEIQN-PILAGYSTSA-N 0 0 389.456 -0.111 10 0 biogenic GBAERN COC(=O)[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@H](O)C1 ZINC000238775623 209018583 /nfs/dbraw/zinc/01/85/83/209018583.db2.gz SSSAJVICHISXEW-JWCXHHFISA-N 0 0 382.365 -0.255 10 0 GBAERN Cn1cc([C@H]2CCCN2CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1 ZINC000245842726 1073811000 /nfs/dbraw/zinc/81/10/00/1073811000.db2.gz HLSSCKUGNVHAID-DLBZAZTESA-N 0 0 395.529 -0.112 10 0 GBAERN Cn1cc([C@@H]2CCCN2CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1 ZINC000245842729 1073811561 /nfs/dbraw/zinc/81/15/61/1073811561.db2.gz HLSSCKUGNVHAID-IRXDYDNUSA-N 0 0 395.529 -0.112 10 0 GBAERN O=C(Cc1cn2ccsc2n1)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000247794669 1073341374 /nfs/dbraw/zinc/34/13/74/1073341374.db2.gz QRBOBCLKPZABLJ-UHFFFAOYSA-N 0 0 377.470 -0.059 10 0 GBAERN CC(=O)CC[C@@H]1[C@]2(C)CO[C@@]1(C)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2 ZINC000252484315 570968696 /nfs/dbraw/zinc/96/86/96/570968696.db2.gz FUGMJWOONJABQQ-SDWFYRCOSA-N 0 0 388.457 -0.254 10 0 biogenic GBAERN CN1C[C@@H](O)CNS(=O)(=O)c2ccccc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253407153 570570248 /nfs/dbraw/zinc/57/02/48/570570248.db2.gz VQJKFXHQWMNEJW-ZJOBFFGXSA-N 0 0 386.470 -0.848 10 0 GBAERN CC(=O)O[C@H]1[C@@H]2OC(=S)O[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253491929 212137202 /nfs/dbraw/zinc/13/72/02/212137202.db2.gz OGDPAADFSHXROB-IIEFLBBWSA-N 0 0 390.366 -0.204 10 0 GBAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2OC(=S)O[C@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253491930 206284165 /nfs/dbraw/zinc/28/41/65/206284165.db2.gz OGDPAADFSHXROB-WHCZJHEKSA-N 0 0 390.366 -0.204 10 0 GBAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2OC(=S)O[C@H]2[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253491931 212136788 /nfs/dbraw/zinc/13/67/88/212136788.db2.gz OGDPAADFSHXROB-ZFSZKFIGSA-N 0 0 390.366 -0.204 10 0 GBAERN Cc1cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c3c(c(=O)oc2c1)CCC3 ZINC000254512570 212059134 /nfs/dbraw/zinc/05/91/34/212059134.db2.gz AAAACIDXVXFWLZ-QKRVRJICSA-N 0 0 378.377 -0.231 10 0 GBAERN C[C@@H]1CN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CCS1(=O)=O ZINC000265673366 530506533 /nfs/dbraw/zinc/50/65/33/530506533.db2.gz XJAJGHKBEBYFMN-LLVKDONJSA-N 0 0 396.512 -0.256 10 0 GBAERN C[C@H]1CN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CCS1(=O)=O ZINC000265673368 530506382 /nfs/dbraw/zinc/50/63/82/530506382.db2.gz XJAJGHKBEBYFMN-NSHDSACASA-N 0 0 396.512 -0.256 10 0 GBAERN Cc1cc(N2CCC[C@@H](NS(=O)(=O)c3cc(C(N)=O)n(C)c3)C2=O)n(C)n1 ZINC000266307613 570415907 /nfs/dbraw/zinc/41/59/07/570415907.db2.gz DEYPRFVOYRTOEY-GFCCVEGCSA-N 0 0 394.457 -0.360 10 0 GBAERN Cc1cc(N2CCC[C@H](NS(=O)(=O)c3cc(C(N)=O)n(C)c3)C2=O)n(C)n1 ZINC000266307616 570415769 /nfs/dbraw/zinc/41/57/69/570415769.db2.gz DEYPRFVOYRTOEY-LBPRGKRZSA-N 0 0 394.457 -0.360 10 0 GBAERN Cn1cc(S(=O)(=O)N2C[C@@H](c3ccsc3)[C@H](CO)C2)c(=O)n(C)c1=O ZINC000275252917 530122757 /nfs/dbraw/zinc/12/27/57/530122757.db2.gz GYLIVVZYQINSIY-RYUDHWBXSA-N 0 0 385.467 -0.458 10 0 GBAERN Cc1noc([C@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C2)n1 ZINC000275254624 570688966 /nfs/dbraw/zinc/68/89/66/570688966.db2.gz HDRHQILWTISVFZ-INIZCTEOSA-N 0 0 393.425 -0.149 10 0 GBAERN Cc1noc([C@@]2(O)CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C2)n1 ZINC000275254627 570689051 /nfs/dbraw/zinc/68/90/51/570689051.db2.gz HDRHQILWTISVFZ-MRXNPFEDSA-N 0 0 393.425 -0.149 10 0 GBAERN NC(=O)Cn1cc(C[C@@H]2NC(=O)N(CCCOc3ccc(F)cc3)C2=O)nn1 ZINC000275348385 570691948 /nfs/dbraw/zinc/69/19/48/570691948.db2.gz SWTWJJGPNKNAIF-AWEZNQCLSA-N 0 0 390.375 -0.166 10 0 GBAERN NC(=O)Cn1cc(C[C@H]2NC(=O)N(CCCOc3ccc(F)cc3)C2=O)nn1 ZINC000275349512 570691906 /nfs/dbraw/zinc/69/19/06/570691906.db2.gz SWTWJJGPNKNAIF-CQSZACIVSA-N 0 0 390.375 -0.166 10 0 GBAERN O=C(C(=O)N1CCN(C(=O)c2c[nH]nc2[C@@H]2CCOC2)CC1)N1CCCC1 ZINC000275540829 1072290542 /nfs/dbraw/zinc/29/05/42/1072290542.db2.gz OAZCXRBPTJOVHE-CYBMUJFWSA-N 0 0 375.429 -0.180 10 0 GBAERN O=C(C(=O)N1CCN(C(=O)c2c[nH]nc2[C@H]2CCOC2)CC1)N1CCCC1 ZINC000275540833 1072290587 /nfs/dbraw/zinc/29/05/87/1072290587.db2.gz OAZCXRBPTJOVHE-ZDUSSCGKSA-N 0 0 375.429 -0.180 10 0 GBAERN Cn1cc([C@H]2CS(=O)(=O)CCN2C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cn1 ZINC000276567176 1072174561 /nfs/dbraw/zinc/17/45/61/1072174561.db2.gz GRMWMHMWIUJBIG-GXTWGEPZSA-N 0 0 381.458 -0.336 10 0 GBAERN Cn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cn1 ZINC000276567188 1072175491 /nfs/dbraw/zinc/17/54/91/1072175491.db2.gz GRMWMHMWIUJBIG-JSGCOSHPSA-N 0 0 381.458 -0.336 10 0 GBAERN Cn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cn1 ZINC000276567201 1072175471 /nfs/dbraw/zinc/17/54/71/1072175471.db2.gz GRMWMHMWIUJBIG-OCCSQVGLSA-N 0 0 381.458 -0.336 10 0 GBAERN Cn1cc([C@H]2CS(=O)(=O)CCN2C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cn1 ZINC000276567214 1072175681 /nfs/dbraw/zinc/17/56/81/1072175681.db2.gz GRMWMHMWIUJBIG-TZMCWYRMSA-N 0 0 381.458 -0.336 10 0 GBAERN CC(C)S(=O)(=O)N1CCC(Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1 ZINC000277770009 1072381308 /nfs/dbraw/zinc/38/13/08/1072381308.db2.gz DRCZDNIUUFNIIM-UHFFFAOYSA-N 0 0 384.462 -0.013 10 0 GBAERN CNC(=O)[C@H]1CCCN(C(=O)N[C@H]2CCCN(c3nccn(C)c3=O)C2)C1 ZINC000281465275 1073427435 /nfs/dbraw/zinc/42/74/35/1073427435.db2.gz HSCNSNYOALUSIJ-KBPBESRZSA-N 0 0 376.461 -0.083 10 0 GBAERN CNC(=O)[C@@H]1CCCN(C(=O)N[C@H]2CCCN(c3nccn(C)c3=O)C2)C1 ZINC000281465279 1073427404 /nfs/dbraw/zinc/42/74/04/1073427404.db2.gz HSCNSNYOALUSIJ-KGLIPLIRSA-N 0 0 376.461 -0.083 10 0 GBAERN CNC(=O)[C@H]1CCCN(C(=O)N[C@@H]2CCCN(c3nccn(C)c3=O)C2)C1 ZINC000281465282 1073427426 /nfs/dbraw/zinc/42/74/26/1073427426.db2.gz HSCNSNYOALUSIJ-UONOGXRCSA-N 0 0 376.461 -0.083 10 0 GBAERN CNC(=O)[C@@H]1CCCN(C(=O)N[C@@H]2CCCN(c3nccn(C)c3=O)C2)C1 ZINC000281465288 1073427270 /nfs/dbraw/zinc/42/72/70/1073427270.db2.gz HSCNSNYOALUSIJ-ZIAGYGMSSA-N 0 0 376.461 -0.083 10 0 GBAERN Cn1ccnc(N2CCC[C@H](NC(=O)N3CCO[C@]4(CCOC4)C3)C2)c1=O ZINC000281606886 1073437716 /nfs/dbraw/zinc/43/77/16/1073437716.db2.gz SXHQZZKVPVJUMN-KBXCAEBGSA-N 0 0 377.445 -0.050 10 0 GBAERN Cn1ccnc(N2CCC[C@@H](NC(=O)N3CCO[C@@]4(CCOC4)C3)C2)c1=O ZINC000281606888 1073437591 /nfs/dbraw/zinc/43/75/91/1073437591.db2.gz SXHQZZKVPVJUMN-KDOFPFPSSA-N 0 0 377.445 -0.050 10 0 GBAERN Cn1ccnc(N2CCC[C@H](NC(=O)N3CCO[C@@]4(CCOC4)C3)C2)c1=O ZINC000281606891 1073437584 /nfs/dbraw/zinc/43/75/84/1073437584.db2.gz SXHQZZKVPVJUMN-KSSFIOAISA-N 0 0 377.445 -0.050 10 0 GBAERN Cn1ccnc(N2CCC[C@@H](NC(=O)N3CCO[C@]4(CCOC4)C3)C2)c1=O ZINC000281606893 1073437653 /nfs/dbraw/zinc/43/76/53/1073437653.db2.gz SXHQZZKVPVJUMN-RDTXWAMCSA-N 0 0 377.445 -0.050 10 0 GBAERN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CC(=O)NCC2(C)C)cc1 ZINC000281982336 530246595 /nfs/dbraw/zinc/24/65/95/530246595.db2.gz KVJZRSCRLKOEMQ-UHFFFAOYSA-N 0 0 375.472 -0.164 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@@H]3C2)cc1 ZINC000283794238 530250050 /nfs/dbraw/zinc/25/00/50/530250050.db2.gz ACJSKLZTPAUJOX-CABCVRRESA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)cc1 ZINC000283794239 530250137 /nfs/dbraw/zinc/25/01/37/530250137.db2.gz ACJSKLZTPAUJOX-GJZGRUSLSA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@H]3OCCN(C)[C@@H]3C2)cc1 ZINC000283794240 530250140 /nfs/dbraw/zinc/25/01/40/530250140.db2.gz ACJSKLZTPAUJOX-HUUCEWRRSA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@H]3OCCN(C)[C@H]3C2)cc1 ZINC000283794241 530250031 /nfs/dbraw/zinc/25/00/31/530250031.db2.gz ACJSKLZTPAUJOX-LSDHHAIUSA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCO[C@H]3CCN(C)C[C@H]32)cc1 ZINC000284871554 530251151 /nfs/dbraw/zinc/25/11/51/530251151.db2.gz DMDBJOVMAAVIQV-CABCVRRESA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCO[C@H]3CCN(C)C[C@@H]32)cc1 ZINC000284871559 530251388 /nfs/dbraw/zinc/25/13/88/530251388.db2.gz DMDBJOVMAAVIQV-GJZGRUSLSA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@H]32)cc1 ZINC000284871564 530251438 /nfs/dbraw/zinc/25/14/38/530251438.db2.gz DMDBJOVMAAVIQV-HUUCEWRRSA-N 0 0 389.499 -0.312 10 0 GBAERN CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCO[C@@H]3CCN(C)C[C@@H]32)cc1 ZINC000284871569 530251190 /nfs/dbraw/zinc/25/11/90/530251190.db2.gz DMDBJOVMAAVIQV-LSDHHAIUSA-N 0 0 389.499 -0.312 10 0 GBAERN C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)C[C@H]1C(N)=O ZINC000285018771 530251242 /nfs/dbraw/zinc/25/12/42/530251242.db2.gz ZNUQFCWVFYYQES-ZYHUDNBSSA-N 0 0 386.499 -0.054 10 0 GBAERN CO[C@@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)C1 ZINC000285109219 530251210 /nfs/dbraw/zinc/25/12/10/530251210.db2.gz QMQMYSJTZCMLBJ-QWHCGFSZSA-N 0 0 390.483 -0.102 10 0 GBAERN CNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@]1(O)CCCN(C(C)=O)C1)CC2 ZINC000286891374 1072307137 /nfs/dbraw/zinc/30/71/37/1072307137.db2.gz OWKDMEWLDUBWPW-KRWDZBQOSA-N 0 0 381.454 -0.143 10 0 GBAERN CNS(=O)(=O)c1ccc2c(c1)N(C(=O)[C@@]1(O)CCCN(C(C)=O)C1)CC2 ZINC000286891390 1072307291 /nfs/dbraw/zinc/30/72/91/1072307291.db2.gz OWKDMEWLDUBWPW-QGZVFWFLSA-N 0 0 381.454 -0.143 10 0 GBAERN CC(=O)N1CCC[C@](O)(C(=O)N[C@H]2CCCN(c3cc(C)nn3C)C2=O)C1 ZINC000286953174 1072308126 /nfs/dbraw/zinc/30/81/26/1072308126.db2.gz RHEMWIGVJNCATP-KBXCAEBGSA-N 0 0 377.445 -0.286 10 0 GBAERN CC(=O)N1CCC[C@@](O)(C(=O)N[C@@H]2CCCN(c3cc(C)nn3C)C2=O)C1 ZINC000286953180 1072308136 /nfs/dbraw/zinc/30/81/36/1072308136.db2.gz RHEMWIGVJNCATP-KDOFPFPSSA-N 0 0 377.445 -0.286 10 0 GBAERN CC(=O)N1CCC[C@@](O)(C(=O)N[C@H]2CCCN(c3cc(C)nn3C)C2=O)C1 ZINC000286953186 1072308101 /nfs/dbraw/zinc/30/81/01/1072308101.db2.gz RHEMWIGVJNCATP-KSSFIOAISA-N 0 0 377.445 -0.286 10 0 GBAERN CC(=O)N1CCC[C@](O)(C(=O)N[C@@H]2CCCN(c3cc(C)nn3C)C2=O)C1 ZINC000286953193 1072307811 /nfs/dbraw/zinc/30/78/11/1072307811.db2.gz RHEMWIGVJNCATP-RDTXWAMCSA-N 0 0 377.445 -0.286 10 0 GBAERN O=C([C@H]1CNC(=O)C1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 ZINC000299427700 1072795093 /nfs/dbraw/zinc/79/50/93/1072795093.db2.gz KCZLCSPZVORKEM-LLVKDONJSA-N 0 0 377.426 -0.468 10 0 GBAERN O=C([C@@H]1CNC(=O)C1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1 ZINC000299427706 1072795268 /nfs/dbraw/zinc/79/52/68/1072795268.db2.gz KCZLCSPZVORKEM-NSHDSACASA-N 0 0 377.426 -0.468 10 0 GBAERN Cn1cc(S(=O)(=O)N[C@@H]2CCCN(c3ccnn3C)C2=O)cc1C(N)=O ZINC000328608461 209147340 /nfs/dbraw/zinc/14/73/40/209147340.db2.gz ALUUXUSRHDLWJT-LLVKDONJSA-N 0 0 380.430 -0.669 10 0 GBAERN Cn1cc(S(=O)(=O)N[C@H]2CCCN(c3ccnn3C)C2=O)cc1C(N)=O ZINC000328608465 206231187 /nfs/dbraw/zinc/23/11/87/206231187.db2.gz ALUUXUSRHDLWJT-NSHDSACASA-N 0 0 380.430 -0.669 10 0 GBAERN Cn1nccc1N1CCC[C@H](NS(=O)(=O)c2ccc(C(N)=O)cc2)C1=O ZINC000328608657 212083732 /nfs/dbraw/zinc/08/37/32/212083732.db2.gz AWSGOROUMNRXIY-ZDUSSCGKSA-N 0 0 377.426 -0.007 10 0 GBAERN Cn1cc(S(=O)(=O)N2C[C@H](CO)[C@H](c3ccsc3)C2)c(=O)n(C)c1=O ZINC000328610234 530131910 /nfs/dbraw/zinc/13/19/10/530131910.db2.gz GYLIVVZYQINSIY-NEPJUHHUSA-N 0 0 385.467 -0.458 10 0 GBAERN Cn1cc(S(=O)(=O)N2C[C@@H](CO)[C@@H](c3ccsc3)C2)c(=O)n(C)c1=O ZINC000328610238 530131504 /nfs/dbraw/zinc/13/15/04/530131504.db2.gz GYLIVVZYQINSIY-NWDGAFQWSA-N 0 0 385.467 -0.458 10 0 GBAERN Cn1cc(S(=O)(=O)N2C[C@H](CO)[C@@H](c3ccsc3)C2)c(=O)n(C)c1=O ZINC000328610239 530131539 /nfs/dbraw/zinc/13/15/39/530131539.db2.gz GYLIVVZYQINSIY-VXGBXAGGSA-N 0 0 385.467 -0.458 10 0 GBAERN Cc1noc(CN2CCN(C(=O)CSCC(=O)N3CCOCC3)CC2)n1 ZINC000328646685 1072262163 /nfs/dbraw/zinc/26/21/63/1072262163.db2.gz HADNHCMBMHRQCI-UHFFFAOYSA-N 0 0 383.474 -0.386 10 0 GBAERN Cc1csc(=O)n1CCC(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000328652996 1072262594 /nfs/dbraw/zinc/26/25/94/1072262594.db2.gz KHGUBTJEGMZNSP-HNNXBMFYSA-N 0 0 396.513 0.000 10 0 GBAERN Cc1csc(=O)n1CCC(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000328653000 1072263209 /nfs/dbraw/zinc/26/32/09/1072263209.db2.gz KHGUBTJEGMZNSP-OAHLLOKOSA-N 0 0 396.513 0.000 10 0 GBAERN Cc1noc(CN2CCN(C(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)n1 ZINC000328660037 1072279800 /nfs/dbraw/zinc/27/98/00/1072279800.db2.gz UQXBEDCOTJNVNV-KRWDZBQOSA-N 0 0 376.417 -0.053 10 0 GBAERN Cc1noc(CN2CCN(C(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)CC2)n1 ZINC000328660038 1072279728 /nfs/dbraw/zinc/27/97/28/1072279728.db2.gz UQXBEDCOTJNVNV-QGZVFWFLSA-N 0 0 376.417 -0.053 10 0 GBAERN O=C(CN1CCn2ccnc2C1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000328661477 1072295237 /nfs/dbraw/zinc/29/52/37/1072295237.db2.gz WRTVFIAYDYROEW-CABCVRRESA-N 0 0 382.486 -0.107 10 0 GBAERN O=C(CN1CCn2ccnc2C1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000328661479 1072295645 /nfs/dbraw/zinc/29/56/45/1072295645.db2.gz WRTVFIAYDYROEW-GJZGRUSLSA-N 0 0 382.486 -0.107 10 0 GBAERN O=C(CN1CCn2ccnc2C1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000328661482 1072295584 /nfs/dbraw/zinc/29/55/84/1072295584.db2.gz WRTVFIAYDYROEW-HUUCEWRRSA-N 0 0 382.486 -0.107 10 0 GBAERN O=C(CN1CCn2ccnc2C1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 ZINC000328661484 1072295498 /nfs/dbraw/zinc/29/54/98/1072295498.db2.gz WRTVFIAYDYROEW-LSDHHAIUSA-N 0 0 382.486 -0.107 10 0 GBAERN O=C([C@H]1CCC[C@@H]1C(=O)N1C[C@@H]2COC[C@H](C1)O2)N1C[C@@H]2COC[C@H](C1)O2 ZINC000328670848 1072300034 /nfs/dbraw/zinc/30/00/34/1072300034.db2.gz GTPDANKUFVOILX-NEXGVSGLSA-N 0 0 380.441 -0.345 10 0 GBAERN O=C([C@@H]1CCC[C@@H]1C(=O)N1C[C@@H]2COC[C@H](C1)O2)N1C[C@@H]2COC[C@H](C1)O2 ZINC000328670850 1072299830 /nfs/dbraw/zinc/29/98/30/1072299830.db2.gz GTPDANKUFVOILX-QGYQQZFISA-N 0 0 380.441 -0.345 10 0 GBAERN C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@H]2CCc3cnn(C)c3C2)CC1 ZINC000328676013 1072343038 /nfs/dbraw/zinc/34/30/38/1072343038.db2.gz RIHAINIJVHTHQO-CVEARBPZSA-N 0 0 389.500 -0.084 10 0 GBAERN C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@H]2CCc3cnn(C)c3C2)CC1 ZINC000328676014 1072342172 /nfs/dbraw/zinc/34/21/72/1072342172.db2.gz RIHAINIJVHTHQO-HOTGVXAUSA-N 0 0 389.500 -0.084 10 0 GBAERN C[C@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2CCc3cnn(C)c3C2)CC1 ZINC000328676015 1072342133 /nfs/dbraw/zinc/34/21/33/1072342133.db2.gz RIHAINIJVHTHQO-HZPDHXFCSA-N 0 0 389.500 -0.084 10 0 GBAERN C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2CCc3cnn(C)c3C2)CC1 ZINC000328676016 1072343224 /nfs/dbraw/zinc/34/32/24/1072343224.db2.gz RIHAINIJVHTHQO-JKSUJKDBSA-N 0 0 389.500 -0.084 10 0 GBAERN 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ZINC000408047321 530139151 /nfs/dbraw/zinc/13/91/51/530139151.db2.gz PNWSIWRKODGJMK-INIZCTEOSA-N 0 0 375.491 -0.320 10 0 GBAERN CCCS(=O)(=O)NC1CCN(C(=O)[C@@]2(O)CCCN(C(C)=O)C2)CC1 ZINC000408047322 530139005 /nfs/dbraw/zinc/13/90/05/530139005.db2.gz PNWSIWRKODGJMK-MRXNPFEDSA-N 0 0 375.491 -0.320 10 0 GBAERN O=C([C@@H]1CC(=O)N(c2cn[nH]c2)C1)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 ZINC000408049779 1073215416 /nfs/dbraw/zinc/21/54/16/1073215416.db2.gz AGXVQDFXORRFKB-BZPMIXESSA-N 0 0 379.392 -0.440 10 0 GBAERN O=C([C@H]1CC(=O)N(c2cn[nH]c2)C1)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 ZINC000408049780 1073215523 /nfs/dbraw/zinc/21/55/23/1073215523.db2.gz AGXVQDFXORRFKB-SCRDCRAPSA-N 0 0 379.392 -0.440 10 0 GBAERN O=C(CN1C(=O)NC2(CCCC2)C1=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1 ZINC000408049817 1073215551 /nfs/dbraw/zinc/21/55/51/1073215551.db2.gz AOVLNAWTOFYFCM-OLZOCXBDSA-N 0 0 396.419 -0.351 10 0 GBAERN CNS(=O)(=O)c1cc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)co1 ZINC000408050650 1073215535 /nfs/dbraw/zinc/21/55/35/1073215535.db2.gz FEWKMHOJKPQLOR-NEPJUHHUSA-N 0 0 389.405 -0.401 10 0 GBAERN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000408054686 530139820 /nfs/dbraw/zinc/13/98/20/530139820.db2.gz OCNTUXCGZSPNOD-QWHCGFSZSA-N 0 0 381.520 -0.269 10 0 GBAERN CCCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000408054687 530139945 /nfs/dbraw/zinc/13/99/45/530139945.db2.gz OCNTUXCGZSPNOD-STQMWFEESA-N 0 0 381.520 -0.269 10 0 GBAERN CNS(=O)(=O)c1ccc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)o1 ZINC000408055579 1073221133 /nfs/dbraw/zinc/22/11/33/1073221133.db2.gz YWMRNHQNABTFRS-MNOVXSKESA-N 0 0 389.405 -0.401 10 0 GBAERN CC(=O)N1CCC[C@@](O)(C(=O)NC2CCN(S(=O)(=O)CC(C)C)CC2)C1 ZINC000408055894 1073221206 /nfs/dbraw/zinc/22/12/06/1073221206.db2.gz XVUVTTUEBZRZFV-KRWDZBQOSA-N 0 0 389.518 -0.074 10 0 GBAERN CC(=O)N1CCC[C@](O)(C(=O)NC2CCN(S(=O)(=O)CC(C)C)CC2)C1 ZINC000408055895 1073221275 /nfs/dbraw/zinc/22/12/75/1073221275.db2.gz XVUVTTUEBZRZFV-QGZVFWFLSA-N 0 0 389.518 -0.074 10 0 GBAERN C[C@@H]1CN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)C[C@H]1C(N)=O ZINC000408057581 530139866 /nfs/dbraw/zinc/13/98/66/530139866.db2.gz WPNQFZZDOZWSRG-GHMZBOCLSA-N 0 0 387.483 -0.038 10 0 GBAERN CCS(=O)(=O)N1CCN(Cc2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)CC1 ZINC000408062637 530140613 /nfs/dbraw/zinc/14/06/13/530140613.db2.gz QBHMKUNXYIFHBW-HNNXBMFYSA-N 0 0 390.531 -0.116 10 0 GBAERN CCS(=O)(=O)N1CCN(Cc2cnn([C@]3(C)CCS(=O)(=O)C3)c2)CC1 ZINC000408062643 530140656 /nfs/dbraw/zinc/14/06/56/530140656.db2.gz QBHMKUNXYIFHBW-OAHLLOKOSA-N 0 0 390.531 -0.116 10 0 GBAERN NS(=O)(=O)N1CCC(C(=O)N2CCOC[C@@H]2[C@H]2CCCC[C@@H]2O)CC1 ZINC000408066071 530142139 /nfs/dbraw/zinc/14/21/39/530142139.db2.gz UBZCDAXCAXXBEE-KFWWJZLASA-N 0 0 375.491 -0.320 10 0 GBAERN NS(=O)(=O)N1CCC(C(=O)N2CCOC[C@@H]2[C@H]2CCCC[C@H]2O)CC1 ZINC000408066072 530141987 /nfs/dbraw/zinc/14/19/87/530141987.db2.gz UBZCDAXCAXXBEE-RBSFLKMASA-N 0 0 375.491 -0.320 10 0 GBAERN NS(=O)(=O)N1CCC(C(=O)N2CCOC[C@@H]2[C@@H]2CCCC[C@H]2O)CC1 ZINC000408066073 530141702 /nfs/dbraw/zinc/14/17/02/530141702.db2.gz UBZCDAXCAXXBEE-RRFJBIMHSA-N 0 0 375.491 -0.320 10 0 GBAERN NS(=O)(=O)N1CCC(C(=O)N2CCOC[C@@H]2[C@@H]2CCCC[C@@H]2O)CC1 ZINC000408066074 530142094 /nfs/dbraw/zinc/14/20/94/530142094.db2.gz UBZCDAXCAXXBEE-ZNMIVQPWSA-N 0 0 375.491 -0.320 10 0 GBAERN CNS(=O)(=O)N1CCN(C(=O)CN2c3ccccc3CCCC2=O)CC1 ZINC000408067935 1073263594 /nfs/dbraw/zinc/26/35/94/1073263594.db2.gz FYEIXDNOQDZBND-UHFFFAOYSA-N 0 0 380.470 -0.036 10 0 GBAERN CNS(=O)(=O)N1CCN(C(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccccc2)CC1 ZINC000408072661 1073267602 /nfs/dbraw/zinc/26/76/02/1073267602.db2.gz RYYRYMRISIFMSP-CVEARBPZSA-N 0 0 396.469 -0.807 10 0 GBAERN CNS(=O)(=O)N1CCN(C(=O)[C@H]2OCC(=O)N(C)[C@H]2c2ccccc2)CC1 ZINC000408072663 1073267332 /nfs/dbraw/zinc/26/73/32/1073267332.db2.gz RYYRYMRISIFMSP-HOTGVXAUSA-N 0 0 396.469 -0.807 10 0 GBAERN CNS(=O)(=O)N1CCN(C(=O)[C@@H]2OCC(=O)N(C)[C@@H]2c2ccccc2)CC1 ZINC000408072666 1073267541 /nfs/dbraw/zinc/26/75/41/1073267541.db2.gz RYYRYMRISIFMSP-HZPDHXFCSA-N 0 0 396.469 -0.807 10 0 GBAERN CNS(=O)(=O)N1CCN(C(=O)[C@@H]2OCC(=O)N(C)[C@H]2c2ccccc2)CC1 ZINC000408072667 1073267555 /nfs/dbraw/zinc/26/75/55/1073267555.db2.gz RYYRYMRISIFMSP-JKSUJKDBSA-N 0 0 396.469 -0.807 10 0 GBAERN O=C(C(=O)N1CCN(C(=O)c2cccc3c2OCC(=O)N3)CC1)N1CCCC1 ZINC000408076100 1073268066 /nfs/dbraw/zinc/26/80/66/1073268066.db2.gz CXBKYGAYRXGXDN-UHFFFAOYSA-N 0 0 386.408 -0.076 10 0 GBAERN C[C@H]1C[C@@H](O)CCN1C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000408079543 1073270559 /nfs/dbraw/zinc/27/05/59/1073270559.db2.gz KAZFDQAYUGRGIL-JSGCOSHPSA-N 0 0 381.454 -0.208 10 0 GBAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCc2c(cccc2S(=O)(=O)N(C)C)C1 ZINC000408080819 1073274005 /nfs/dbraw/zinc/27/40/05/1073274005.db2.gz CNUYCQNXKJGWFV-GOEBONIOSA-N 0 0 395.481 -0.197 10 0 GBAERN CCNC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)CC1 ZINC000408089865 1073311830 /nfs/dbraw/zinc/31/18/30/1073311830.db2.gz BEBUQEWPDINPMI-UHFFFAOYSA-N 0 0 399.473 -0.477 10 0 GBAERN CCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N(C)C)n(C)c2)CC1 ZINC000408100119 530148964 /nfs/dbraw/zinc/14/89/64/530148964.db2.gz PZJHAAJJOVJAHB-UHFFFAOYSA-N 0 0 392.503 -0.617 10 0 GBAERN C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(C)CC1 ZINC000408102197 1073349233 /nfs/dbraw/zinc/34/92/33/1073349233.db2.gz BGYWNYTVNXABDM-HNNXBMFYSA-N 0 0 381.502 -0.450 10 0 GBAERN C[C@H](C(=O)N1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(C)CC1 ZINC000408102198 1073349469 /nfs/dbraw/zinc/34/94/69/1073349469.db2.gz BGYWNYTVNXABDM-OAHLLOKOSA-N 0 0 381.502 -0.450 10 0 GBAERN CC(C)[C@H]1C(=O)NCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 ZINC000408109664 1073366685 /nfs/dbraw/zinc/36/66/85/1073366685.db2.gz ZLGZPWSUDSLJJX-AWEZNQCLSA-N 0 0 384.458 -0.368 10 0 GBAERN CC(C)[C@@H]1C(=O)NCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 ZINC000408109665 1073366441 /nfs/dbraw/zinc/36/64/41/1073366441.db2.gz ZLGZPWSUDSLJJX-CQSZACIVSA-N 0 0 384.458 -0.368 10 0 GBAERN C[C@@H]1CN(C)CCN1C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000408112546 1073369148 /nfs/dbraw/zinc/36/91/48/1073369148.db2.gz LHGUALTXPGRUOE-CYBMUJFWSA-N 0 0 380.470 -0.417 10 0 GBAERN C[C@H]1CN(C)CCN1C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000408112547 1073369546 /nfs/dbraw/zinc/36/95/46/1073369546.db2.gz LHGUALTXPGRUOE-ZDUSSCGKSA-N 0 0 380.470 -0.417 10 0 GBAERN C[C@@H](C(=O)N1CCOCC1)N1CCN(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000408117105 1073370669 /nfs/dbraw/zinc/37/06/69/1073370669.db2.gz XXOFZCJWKBGUEM-BBWFWOEESA-N 0 0 382.505 -0.513 10 0 GBAERN C[C@H](C(=O)N1CCOCC1)N1CCN(CC(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000408117106 1073370826 /nfs/dbraw/zinc/37/08/26/1073370826.db2.gz XXOFZCJWKBGUEM-BRWVUGGUSA-N 0 0 382.505 -0.513 10 0 GBAERN C[C@H](C(=O)N1CCOCC1)N1CCN(CC(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000408117107 1073371077 /nfs/dbraw/zinc/37/10/77/1073371077.db2.gz XXOFZCJWKBGUEM-IXDOHACOSA-N 0 0 382.505 -0.513 10 0 GBAERN C[C@@H](C(=O)N1CCOCC1)N1CCN(CC(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000408117108 1073371026 /nfs/dbraw/zinc/37/10/26/1073371026.db2.gz 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1073374924 /nfs/dbraw/zinc/37/49/24/1073374924.db2.gz GHRLUMRUYRSTDE-NVXWUHKLSA-N 0 0 380.489 -0.364 10 0 GBAERN CC(=O)N1CCC[C@H](C(=O)N2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)C1 ZINC000408125833 1073374817 /nfs/dbraw/zinc/37/48/17/1073374817.db2.gz GHRLUMRUYRSTDE-RDJZCZTQSA-N 0 0 380.489 -0.364 10 0 GBAERN CC(=O)N1CCC[C@H](C(=O)N2CCN([C@H](C)C(=O)N3CCOCC3)CC2)C1 ZINC000408125834 1073375337 /nfs/dbraw/zinc/37/53/37/1073375337.db2.gz GHRLUMRUYRSTDE-WBVHZDCISA-N 0 0 380.489 -0.364 10 0 GBAERN Cc1cc(C)n(C[C@@H]2CN(C(=O)C3CCN(S(N)(=O)=O)CC3)CCO2)n1 ZINC000408126955 1073377218 /nfs/dbraw/zinc/37/72/18/1073377218.db2.gz CJQRWWXGAKJMFO-HNNXBMFYSA-N 0 0 385.490 -0.357 10 0 GBAERN Cc1cc(C)n(C[C@H]2CN(C(=O)C3CCN(S(N)(=O)=O)CC3)CCO2)n1 ZINC000408126956 1073376797 /nfs/dbraw/zinc/37/67/97/1073376797.db2.gz CJQRWWXGAKJMFO-OAHLLOKOSA-N 0 0 385.490 -0.357 10 0 GBAERN CNC(=O)[C@@H]1CCCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)C1 ZINC000408130261 1073381268 /nfs/dbraw/zinc/38/12/68/1073381268.db2.gz 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GBAERN NC(=O)[C@H]1COCCN1S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2 ZINC000408207573 1073538322 /nfs/dbraw/zinc/53/83/22/1073538322.db2.gz IJVZWKIOMHCJAO-CQSZACIVSA-N 0 0 379.438 -0.213 10 0 GBAERN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]3C(=O)NC[C@H]32)cc1 ZINC000408217888 530188601 /nfs/dbraw/zinc/18/86/01/530188601.db2.gz GHZSRIIYJHDXMC-ZIAGYGMSSA-N 0 0 387.483 -0.164 10 0 GBAERN O=C(CN1CCC[C@](O)(C(F)(F)F)C1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000408223094 530189185 /nfs/dbraw/zinc/18/91/85/530189185.db2.gz SJRDAHUYGXQOLQ-BXKDBHETSA-N 0 0 387.380 -0.612 10 0 GBAERN O=C(CN1CCC[C@@](O)(C(F)(F)F)C1)NC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000408223096 530188934 /nfs/dbraw/zinc/18/89/34/530188934.db2.gz SJRDAHUYGXQOLQ-CABZTGNLSA-N 0 0 387.380 -0.612 10 0 GBAERN O=C(CN1CCC[C@](O)(C(F)(F)F)C1)NC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000408223097 530188923 /nfs/dbraw/zinc/18/89/23/530188923.db2.gz SJRDAHUYGXQOLQ-JOYOIKCWSA-N 0 0 387.380 -0.612 10 0 GBAERN O=C(CN1CCC[C@@](O)(C(F)(F)F)C1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 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